Alanine Dipeptide, C6 H12 N2 O3, H.D.Middendorf, Clarendon Lab, University of Oxford Ref: Biological Macromolecular Dynamics (eds. S. Cusack), Adenine Press New York, 1997, p49-54 C (CM-1) COUNTS ERROR 1.600000E+01 3.816865E-01 2.197993E-02 1.632000E+01 6.833249E-01 2.972496E-02 1.664640E+01 6.589934E-01 2.886671E-02 1.697933E+01 6.751489E-01 2.882813E-02 1.731891E+01 7.127355E-01 2.929685E-02 1.766529E+01 6.648338E-01 2.792436E-02 1.801860E+01 6.818516E-01 2.801505E-02 1.837897E+01 6.645463E-01 2.739533E-02 1.874655E+01 6.570902E-01 2.697187E-02 1.912148E+01 7.088982E-01 2.756000E-02 1.950391E+01 6.931797E-01 2.692941E-02 1.989399E+01 6.977736E-01 2.669447E-02 2.029187E+01 7.518164E-01 2.747156E-02 2.069771E+01 8.109247E-01 2.817323E-02 2.111166E+01 8.091517E-01 2.780935E-02 2.153389E+01 8.437561E-01 2.805722E-02 2.196457E+01 8.137578E-01 2.715952E-02 2.240386E+01 8.703507E-01 2.776785E-02 2.285194E+01 9.145576E-01 2.821017E-02 2.330898E+01 9.281039E-01 2.804979E-02 2.377516E+01 9.510778E-01 2.802855E-02 2.425066E+01 9.701434E-01 2.800225E-02 2.473568E+01 9.947294E-01 2.804470E-02 2.523039E+01 1.019397E+00 2.805987E-02 2.573500E+01 1.009404E+00 2.757299E-02 2.624970E+01 1.041003E+00 2.770025E-02 2.677469E+01 1.037584E+00 2.730287E-02 2.731018E+01 1.045839E+00 2.705555E-02 2.785639E+01 1.069860E+00 2.707515E-02 2.841352E+01 1.042399E+00 2.641215E-02 2.898178E+01 1.036337E+00 2.602697E-02 2.956142E+01 1.065717E+00 2.608590E-02 3.015265E+01 1.106052E+00 2.628847E-02 3.075570E+01 1.060950E+00 2.543196E-02 3.137082E+01 1.042480E+00 2.490036E-02 3.199823E+01 1.024113E+00 2.442883E-02 3.263820E+01 1.049562E+00 2.442533E-02 3.329096E+01 1.032880E+00 2.395614E-02 3.395678E+01 9.809651E-01 2.304071E-02 3.463591E+01 1.013182E+00 2.317814E-02 3.532863E+01 1.040118E+00 2.319395E-02 3.603521E+01 1.016382E+00 2.265807E-02 3.675591E+01 1.072341E+00 2.299709E-02 3.749103E+01 1.086881E+00 2.288583E-02 3.824085E+01 1.099082E+00 2.274325E-02 3.900566E+01 1.139658E+00 2.286847E-02 3.978578E+01 1.189803E+00 2.310821E-02 4.058149E+01 1.223529E+00 2.315285E-02 4.139312E+01 1.312843E+00 2.372945E-02 4.222099E+01 1.347959E+00 2.376600E-02 4.306541E+01 1.346598E+00 2.347524E-02 4.392672E+01 1.328323E+00 2.305677E-02 4.480525E+01 1.332932E+00 2.284387E-02 4.570136E+01 1.315979E+00 2.244052E-02 4.661539E+01 1.358944E+00 2.254730E-02 4.754770E+01 1.349641E+00 2.221377E-02 4.849865E+01 1.351464E+00 2.197742E-02 4.946862E+01 1.317025E+00 2.143686E-02 5.045800E+01 1.319893E+00 2.123277E-02 5.146716E+01 1.302494E+00 2.084513E-02 5.249650E+01 1.295771E+00 2.056244E-02 5.354643E+01 1.256816E+00 2.001217E-02 5.461736E+01 1.252306E+00 1.974017E-02 5.570971E+01 1.218375E+00 1.924650E-02 5.682390E+01 1.204286E+00 1.889982E-02 5.796038E+01 1.185040E+00 1.854517E-02 5.911958E+01 1.193797E+00 1.839063E-02 6.030198E+01 1.216107E+00 1.834433E-02 6.150801E+01 1.193255E+00 1.796299E-02 6.273817E+01 1.212606E+00 1.789769E-02 6.399294E+01 1.179261E+00 1.744934E-02 6.527280E+01 1.157454E+00 1.708546E-02 6.657825E+01 1.132555E+00 1.669989E-02 6.790982E+01 1.083512E+00 1.615238E-02 6.926802E+01 1.085018E+00 2.198858E-02 7.000000E+01 1.048268E+00 2.208695E-02 7.070000E+01 1.063081E+00 2.213396E-02 7.140700E+01 1.100968E+00 2.240112E-02 7.212107E+01 1.092852E+00 2.220316E-02 7.284229E+01 1.098408E+00 2.214861E-02 7.357071E+01 1.146183E+00 2.251786E-02 7.430642E+01 1.131711E+00 2.227473E-02 7.504948E+01 1.175472E+00 2.258383E-02 7.579998E+01 1.221636E+00 2.290596E-02 7.655798E+01 1.289111E+00 2.341414E-02 7.732356E+01 1.279554E+00 2.320112E-02 7.809680E+01 1.325393E+00 2.348995E-02 7.887777E+01 1.273456E+00 2.289961E-02 7.966655E+01 1.283515E+00 2.286276E-02 8.046322E+01 1.233180E+00 2.229157E-02 8.126785E+01 1.254091E+00 2.236223E-02 8.208053E+01 1.250415E+00 2.221874E-02 8.290134E+01 1.232836E+00 2.194397E-02 8.373035E+01 1.183314E+00 2.136733E-02 8.456765E+01 1.197860E+00 2.137824E-02 8.541333E+01 1.235458E+00 2.159459E-02 8.626746E+01 1.249087E+00 2.158280E-02 8.713013E+01 1.296900E+00 2.187159E-02 8.800143E+01 1.282304E+00 2.161946E-02 8.888145E+01 1.365561E+00 2.218850E-02 8.977026E+01 1.361557E+00 2.203526E-02 9.066797E+01 1.410947E+00 2.230512E-02 9.157465E+01 1.425361E+00 2.229105E-02 9.249039E+01 1.480124E+00 2.259513E-02 9.341530E+01 1.536711E+00 2.289610E-02 9.434945E+01 1.559675E+00 2.293840E-02 9.529295E+01 1.615123E+00 2.321788E-02 9.624587E+01 1.604439E+00 2.301463E-02 9.720833E+01 1.688318E+00 2.348293E-02 9.818041E+01 1.634550E+00 2.298116E-02 9.916222E+01 1.703022E+00 2.332649E-02 1.001538E+02 1.633623E+00 2.272881E-02 1.011554E+02 1.622093E+00 2.252531E-02 1.021669E+02 1.612746E+00 2.233749E-02 1.031886E+02 1.602693E+00 2.214818E-02 1.042205E+02 1.629933E+00 2.222425E-02 1.052627E+02 1.573383E+00 2.171819E-02 1.063153E+02 1.550537E+00 2.144713E-02 1.073785E+02 1.527766E+00 2.117824E-02 1.084523E+02 1.463146E+00 2.061835E-02 1.095368E+02 1.476508E+00 2.060473E-02 1.106321E+02 1.459245E+00 2.037961E-02 1.117385E+02 1.445750E+00 2.018048E-02 1.128559E+02 1.364928E+00 1.950866E-02 1.139844E+02 1.351344E+00 1.930829E-02 1.151243E+02 1.320799E+00 1.899048E-02 1.162755E+02 1.341913E+00 1.903868E-02 1.174383E+02 1.351889E+00 1.901487E-02 1.186126E+02 1.428561E+00 1.944197E-02 1.197988E+02 1.468949E+00 1.961816E-02 1.209968E+02 1.520083E+00 1.985435E-02 1.222067E+02 1.536612E+00 1.986253E-02 1.234288E+02 1.521721E+00 1.967086E-02 1.246631E+02 1.548927E+00 1.974875E-02 1.259097E+02 1.547516E+00 1.964372E-02 1.271688E+02 1.581843E+00 1.976642E-02 1.284405E+02 1.565984E+00 1.956858E-02 1.297249E+02 1.603153E+00 1.969955E-02 1.310222E+02 1.617768E+00 1.969050E-02 1.323324E+02 1.623115E+00 1.962921E-02 1.336557E+02 1.625395E+00 1.954383E-02 1.349923E+02 1.618742E+00 1.940592E-02 1.363422E+02 1.607822E+00 1.924306E-02 1.377056E+02 1.565887E+00 1.889723E-02 1.390827E+02 1.580823E+00 1.889338E-02 1.404735E+02 1.616195E+00 1.901042E-02 1.418783E+02 1.636166E+00 1.903455E-02 1.432970E+02 1.739957E+00 1.953373E-02 1.447300E+02 1.779865E+00 1.966255E-02 1.461773E+02 1.814380E+00 1.975708E-02 1.476391E+02 1.872168E+00 1.997344E-02 1.491155E+02 1.922135E+00 2.014637E-02 1.506066E+02 1.868863E+00 1.977425E-02 1.521127E+02 1.812322E+00 1.939097E-02 1.536338E+02 1.787885E+00 1.917599E-02 1.551702E+02 1.720448E+00 1.873074E-02 1.567218E+02 1.659609E+00 1.831738E-02 1.582891E+02 1.562067E+00 1.769736E-02 1.598719E+02 1.509290E+00 1.732557E-02 1.614707E+02 1.571979E+00 1.761275E-02 1.630854E+02 1.607082E+00 1.773795E-02 1.647162E+02 1.636809E+00 1.783141E-02 1.663634E+02 1.615077E+00 1.764231E-02 1.680270E+02 1.579399E+00 1.737632E-02 1.697073E+02 1.536942E+00 1.707290E-02 1.714044E+02 1.476341E+00 1.666559E-02 1.731184E+02 1.429835E+00 1.633423E-02 1.748496E+02 1.421485E+00 1.621812E-02 1.765981E+02 1.366711E+00 1.583468E-02 1.783641E+02 1.384490E+00 1.587129E-02 1.801477E+02 1.382095E+00 1.579037E-02 1.819492E+02 1.406158E+00 1.586009E-02 1.837687E+02 1.394791E+00 1.573051E-02 1.856064E+02 1.454783E+00 1.599783E-02 1.874624E+02 1.502386E+00 1.619131E-02 1.893371E+02 1.614212E+00 1.671668E-02 1.912304E+02 1.670806E+00 1.693871E-02 1.931427E+02 1.691810E+00 1.697729E-02 1.950742E+02 1.682303E+00 1.686448E-02 1.970249E+02 1.623499E+00 1.650292E-02 1.989951E+02 1.546244E+00 2.257046E-02 2.000000E+02 1.538502E+00 2.258400E-02 2.010000E+02 1.545454E+00 2.259344E-02 2.020050E+02 1.525433E+00 2.240749E-02 2.030150E+02 1.495422E+00 2.214701E-02 2.040301E+02 1.493988E+00 2.209800E-02 2.050503E+02 1.454926E+00 2.176987E-02 2.060755E+02 1.385847E+00 2.121122E-02 2.071059E+02 1.322009E+00 2.068155E-02 2.081414E+02 1.311948E+00 2.056726E-02 2.091821E+02 1.272950E+00 2.022357E-02 2.102280E+02 1.269542E+00 2.016187E-02 2.112792E+02 1.282534E+00 2.023027E-02 2.123356E+02 1.222401E+00 1.971560E-02 2.133973E+02 1.197299E+00 1.947783E-02 2.144642E+02 1.212192E+00 1.956407E-02 2.155366E+02 1.247720E+00 1.981442E-02 2.166143E+02 1.261465E+00 1.988874E-02 2.176973E+02 1.329608E+00 2.038313E-02 2.187858E+02 1.383790E+00 2.075731E-02 2.198797E+02 1.416778E+00 2.096655E-02 2.209791E+02 1.453229E+00 2.119802E-02 2.220840E+02 1.482143E+00 2.137196E-02 2.231944E+02 1.457137E+00 2.115523E-02 2.243104E+02 1.384483E+00 2.058669E-02 2.254320E+02 1.355188E+00 2.033396E-02 2.265591E+02 1.263646E+00 1.960267E-02 2.276919E+02 1.228197E+00 1.929543E-02 2.288304E+02 1.187229E+00 1.894117E-02 2.299745E+02 1.176011E+00 1.882289E-02 2.311244E+02 1.207531E+00 1.904617E-02 2.322800E+02 1.225659E+00 1.916197E-02 2.334414E+02 1.275601E+00 1.952289E-02 2.346086E+02 1.303828E+00 1.971123E-02 2.357817E+02 1.332204E+00 1.989705E-02 2.369606E+02 1.366770E+00 2.012547E-02 2.381454E+02 1.363073E+00 2.006961E-02 2.393361E+02 1.334075E+00 1.982636E-02 2.405328E+02 1.286319E+00 1.944008E-02 2.417355E+02 1.208766E+00 1.881764E-02 2.429442E+02 1.098893E+00 1.791569E-02 2.441589E+02 1.018359E+00 1.722099E-02 2.453797E+02 9.535509E-01 1.663873E-02 2.466066E+02 9.374770E-01 1.647281E-02 2.478396E+02 9.483320E-01 1.654351E-02 2.490788E+02 9.805368E-01 1.679746E-02 2.503242E+02 1.029391E+00 1.718608E-02 2.515758E+02 1.082393E+00 1.759748E-02 2.528337E+02 1.188397E+00 1.841253E-02 2.540979E+02 1.267345E+00 1.898723E-02 2.553683E+02 1.282951E+00 1.907683E-02 2.566452E+02 1.307448E+00 1.923180E-02 2.579284E+02 1.290233E+00 1.907890E-02 2.592181E+02 1.271587E+00 1.891535E-02 2.605142E+02 1.273820E+00 1.890610E-02 2.618167E+02 1.260545E+00 1.878174E-02 2.631258E+02 1.234799E+00 1.856362E-02 2.644415E+02 1.182791E+00 1.814378E-02 2.657637E+02 1.138948E+00 1.778053E-02 2.670925E+02 1.051736E+00 1.706345E-02 2.684279E+02 9.740843E-01 1.640020E-02 2.697701E+02 9.016467E-01 1.575886E-02 2.711189E+02 8.783074E-01 1.553422E-02 2.724745E+02 8.299993E-01 1.508181E-02 2.738369E+02 8.019438E-01 1.480698E-02 2.752061E+02 7.979409E-01 1.475221E-02 2.765821E+02 7.940525E-01 1.469898E-02 2.779650E+02 8.154989E-01 1.487874E-02 2.793548E+02 8.356245E-01 1.504420E-02 2.807516E+02 8.288944E-01 1.496691E-02 2.821553E+02 8.743819E-01 1.535593E-02 2.835661E+02 9.416022E-01 1.591882E-02 2.849839E+02 9.716070E-01 1.615364E-02 2.864088E+02 9.852458E-01 1.624949E-02 2.878409E+02 1.014603E+00 1.647257E-02 2.892801E+02 1.052045E+00 1.675623E-02 2.907265E+02 1.110145E+00 1.719454E-02 2.921801E+02 1.133881E+00 1.735851E-02 2.936411E+02 1.144572E+00 1.742161E-02 2.951093E+02 1.125820E+00 1.726004E-02 2.965848E+02 1.092196E+00 1.698332E-02 2.980677E+02 1.049904E+00 1.663416E-02 2.995580E+02 1.032973E+00 1.648297E-02 3.010558E+02 1.032318E+00 1.646103E-02 3.025611E+02 1.034580E+00 1.646247E-02 3.040739E+02 1.021381E+00 1.634257E-02 3.055943E+02 9.963471E-01 1.612651E-02 3.071223E+02 9.446302E-01 1.568938E-02 3.086579E+02 8.803056E-01 1.513380E-02 3.102012E+02 8.373753E-01 1.474903E-02 3.117522E+02 7.965500E-01 1.437454E-02 3.133109E+02 7.470588E-01 1.391151E-02 3.148775E+02 7.308507E-01 1.375033E-02 3.164519E+02 7.214866E-01 1.365235E-02 3.180341E+02 7.378444E-01 1.379618E-02 3.196243E+02 7.286870E-01 1.370030E-02 3.212224E+02 7.349894E-01 1.375016E-02 3.228286E+02 7.102390E-01 1.350686E-02 3.244427E+02 7.062004E-01 1.345848E-02 3.260649E+02 7.003431E-01 1.339342E-02 3.276952E+02 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