REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2o6i_1_B DATA FIRST_RESID -2 DATA SEQUENCE SNAMTIPYKE QRLPIEKVFR DPVHNYIHVQ HQVILDLINS AEVQRLRRIK DATA SEQUENCE QLGTSSFTFH GAEHSRFSHS LGVYEITRRI CEIFQRNYSV ERLGENGWND DATA SEQUENCE DERLITLCAA LLHDVGHGPY SHTFEHIFDT NHEAITVQII TSPETEVYQI DATA SEQUENCE LNRVSADFPE KVASVITKQY PNPQVVQMIS SQIDADRMDY LLRDAYFTGT DATA SEQUENCE EYGTFDLTRI LRVIRPYKGG IAFAMNGMHA VEDYIVSRYQ MYVQVYFHPV DATA SEQUENCE SRGMEVILDH LLHRAKELFE NPEXXXDLQA SLLVPFFKGD FTLQEYLKLD DATA SEQUENCE DGVLSTYFTQ WMDVPDSILG DLAKRFLMRK PLKSATFTNE KESAATIAYL DATA SEQUENCE RELIEKVGFN PKYYTAINSX XXLPYDFXXX XXXXXXXQIE LMQKDGSLVE DATA SEQUENCE LATVSPLVAA LAGQSQGDER FYFPKEMLXX XXXXXXXXFD ETYREFSSYI DATA SEQUENCE HNGALV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.599 174.600 -0.002 0.000 1.055 -2 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 -2 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 -1 N N 2.187 120.885 118.700 -0.002 0.000 2.508 -1 N HA 0.705 5.442 4.740 -0.005 0.000 0.285 -1 N C -0.221 175.288 175.510 -0.002 0.000 1.144 -1 N CA 0.281 53.330 53.050 -0.002 0.000 0.978 -1 N CB 1.265 39.751 38.487 -0.002 0.000 1.180 -1 N HN 0.431 nan 8.380 nan 0.000 0.484 0 A N 2.202 125.022 122.820 -0.001 0.000 2.483 0 A HA 0.448 4.764 4.320 -0.005 0.000 0.238 0 A C -0.026 177.558 177.584 -0.000 0.000 1.070 0 A CA 0.374 52.410 52.037 -0.000 0.000 0.770 0 A CB -0.004 18.996 19.000 -0.000 0.000 1.008 0 A HN 0.741 nan 8.150 nan 0.000 0.497 1 M N 0.218 119.819 119.600 0.001 0.000 2.569 1 M HA 0.296 4.772 4.480 -0.005 0.000 0.279 1 M C -0.951 175.351 176.300 0.003 0.000 1.253 1 M CA -0.270 55.031 55.300 0.001 0.000 0.867 1 M CB 2.820 35.420 32.600 -0.000 0.000 1.727 1 M HN 0.551 nan 8.290 nan 0.000 0.467 2 T N 2.980 117.537 114.554 0.004 0.000 2.929 2 T HA 0.589 4.936 4.350 -0.005 0.000 0.331 2 T C -0.476 174.229 174.700 0.009 0.000 1.120 2 T CA -0.248 61.856 62.100 0.007 0.000 0.973 2 T CB -0.339 68.532 68.868 0.006 0.000 1.036 2 T HN 0.343 nan 8.240 nan 0.000 0.502 3 I N 5.297 125.876 120.570 0.014 0.000 2.354 3 I HA 0.314 4.481 4.170 -0.005 0.000 0.286 3 I C -2.140 173.998 176.117 0.036 0.000 1.007 3 I CA -2.560 58.750 61.300 0.016 0.000 1.167 3 I CB 1.566 39.571 38.000 0.007 0.000 1.320 3 I HN 0.268 nan 8.210 nan 0.000 0.458 4 P HA -0.072 nan 4.420 nan 0.000 0.267 4 P C 0.372 177.737 177.300 0.108 0.000 1.200 4 P CA -0.048 63.088 63.100 0.060 0.000 0.772 4 P CB 0.520 32.240 31.700 0.033 0.000 0.855 5 Y N 4.073 124.362 120.300 -0.019 0.000 2.193 5 Y HA -0.273 4.274 4.550 -0.005 0.000 0.285 5 Y C 1.923 177.855 175.900 0.053 0.000 1.166 5 Y CA 2.018 60.117 58.100 -0.002 0.000 1.181 5 Y CB -0.453 37.992 38.460 -0.025 0.000 0.976 5 Y HN 0.370 nan 8.280 nan 0.000 0.520 6 K N -0.336 120.055 120.400 -0.015 0.000 2.504 6 K HA -0.075 4.242 4.320 -0.005 0.000 0.195 6 K C 0.928 177.596 176.600 0.114 0.000 1.036 6 K CA 1.712 57.950 56.287 -0.081 0.000 0.984 6 K CB -0.161 32.230 32.500 -0.181 0.000 0.788 6 K HN 0.383 nan 8.250 nan 0.000 0.488 7 E N 0.947 121.181 120.200 0.056 0.000 2.583 7 E HA 0.048 4.395 4.350 -0.005 0.000 0.213 7 E C -0.452 176.075 176.600 -0.123 0.000 0.989 7 E CA -0.185 56.226 56.400 0.019 0.000 0.991 7 E CB 0.718 30.423 29.700 0.008 0.000 1.040 7 E HN 0.319 nan 8.360 nan 0.000 0.481 8 Q N 2.075 121.742 119.800 -0.221 0.000 2.815 8 Q HA 0.125 4.462 4.340 -0.005 0.000 0.235 8 Q C -0.391 175.261 176.000 -0.580 0.000 1.354 8 Q CA 0.114 55.748 55.803 -0.282 0.000 0.953 8 Q CB 0.022 28.689 28.738 -0.119 0.000 1.613 8 Q HN 0.024 nan 8.270 nan 0.000 0.572 9 R N 0.996 121.236 120.500 -0.434 0.000 2.594 9 R HA 0.231 4.567 4.340 -0.005 0.000 0.272 9 R C -0.095 176.091 176.300 -0.190 0.000 1.074 9 R CA -0.356 55.531 56.100 -0.355 0.000 1.105 9 R CB 0.692 30.898 30.300 -0.157 0.000 1.008 9 R HN 0.383 nan 8.270 nan 0.000 0.472 10 L N 4.519 125.671 121.223 -0.117 0.000 2.360 10 L HA 0.095 4.432 4.340 -0.005 0.000 0.276 10 L C -1.276 175.574 176.870 -0.033 0.000 1.121 10 L CA -1.491 53.318 54.840 -0.052 0.000 0.845 10 L CB 0.662 42.716 42.059 -0.008 0.000 1.143 10 L HN 0.405 nan 8.230 nan 0.000 0.452 11 P HA -0.105 nan 4.420 nan 0.000 0.214 11 P C 0.104 177.394 177.300 -0.016 0.000 1.163 11 P CA 1.334 64.421 63.100 -0.022 0.000 0.889 11 P CB 0.264 31.953 31.700 -0.018 0.000 0.790 12 I N -0.545 120.016 120.570 -0.015 0.000 2.389 12 I HA 0.181 4.347 4.170 -0.005 0.000 0.288 12 I C 0.516 176.625 176.117 -0.014 0.000 0.999 12 I CA -1.079 60.211 61.300 -0.017 0.000 1.129 12 I CB 1.637 39.622 38.000 -0.024 0.000 1.288 12 I HN -0.093 nan 8.210 nan 0.000 0.444 13 E N 6.862 127.059 120.200 -0.004 0.000 2.452 13 E HA 0.031 4.378 4.350 -0.005 0.000 0.261 13 E C -0.695 175.881 176.600 -0.039 0.000 0.987 13 E CA 0.181 56.588 56.400 0.013 0.000 0.926 13 E CB 0.742 30.472 29.700 0.050 0.000 0.934 13 E HN 0.425 nan 8.360 nan 0.000 0.452 14 K N 3.085 123.457 120.400 -0.045 0.000 2.213 14 K HA 0.338 4.655 4.320 -0.005 0.000 0.270 14 K C -1.013 175.401 176.600 -0.311 0.000 1.002 14 K CA -0.732 55.443 56.287 -0.186 0.000 0.868 14 K CB 1.852 34.268 32.500 -0.139 0.000 1.093 14 K HN 0.252 nan 8.250 nan 0.000 0.454 15 V N 3.998 123.613 119.914 -0.498 0.000 2.581 15 V HA 0.519 4.636 4.120 -0.005 0.000 0.303 15 V C -0.772 174.938 176.094 -0.640 0.000 1.041 15 V CA -0.856 61.157 62.300 -0.479 0.000 0.907 15 V CB 0.992 32.557 31.823 -0.431 0.000 0.994 15 V HN 0.547 nan 8.190 nan 0.000 0.442 16 F N 1.862 121.845 119.950 0.055 0.000 2.529 16 F HA 0.593 5.117 4.527 -0.004 0.000 0.320 16 F C 0.590 176.468 175.800 0.129 0.000 1.118 16 F CA -0.863 57.199 58.000 0.103 0.000 0.915 16 F CB 1.687 40.739 39.000 0.087 0.000 1.161 16 F HN 0.286 nan 8.300 nan 0.000 0.445 17 R N 1.342 121.998 120.500 0.260 0.000 2.623 17 R HA 0.253 4.590 4.340 -0.005 0.000 0.271 17 R C -1.177 175.133 176.300 0.015 0.000 1.043 17 R CA 0.227 56.350 56.100 0.037 0.000 1.083 17 R CB 0.336 30.647 30.300 0.019 0.000 0.974 17 R HN 0.564 nan 8.270 nan 0.000 0.436 18 D N 2.178 122.499 120.400 -0.132 0.000 2.738 18 D HA 0.158 4.795 4.640 -0.005 0.000 0.218 18 D C -2.021 174.123 176.300 -0.260 0.000 1.345 18 D CA -1.722 52.214 54.000 -0.108 0.000 0.943 18 D CB 1.813 42.605 40.800 -0.015 0.000 1.514 18 D HN 0.130 nan 8.370 nan 0.000 0.585 19 P HA -0.120 nan 4.420 nan 0.000 0.218 19 P C 1.275 178.154 177.300 -0.702 0.000 1.149 19 P CA 0.581 63.332 63.100 -0.581 0.000 0.817 19 P CB 0.583 31.750 31.700 -0.888 0.000 0.785 20 V N 0.339 119.864 119.914 -0.648 0.000 2.331 20 V HA -0.111 4.006 4.120 -0.005 0.000 0.242 20 V C 2.112 177.869 176.094 -0.562 0.000 1.034 20 V CA 1.666 63.558 62.300 -0.679 0.000 1.027 20 V CB -1.352 30.018 31.823 -0.755 0.000 0.667 20 V HN 0.197 nan 8.190 nan 0.000 0.457 21 H N 0.704 119.680 119.070 -0.157 0.000 2.505 21 H HA 0.172 4.724 4.556 -0.006 0.000 0.286 21 H C 1.505 176.779 175.328 -0.090 0.000 1.072 21 H CA 0.497 56.490 56.048 -0.092 0.000 1.141 21 H CB -0.380 29.363 29.762 -0.033 0.000 1.550 21 H HN 0.749 nan 8.280 nan 0.000 0.547 22 N N 0.259 118.869 118.700 -0.150 0.000 2.341 22 N HA -0.331 4.406 4.740 -0.005 0.000 0.229 22 N C -0.612 174.562 175.510 -0.560 0.000 0.769 22 N CA 2.246 55.090 53.050 -0.345 0.000 2.688 22 N CB -1.441 36.861 38.487 -0.309 0.000 0.826 22 N HN 0.396 nan 8.380 nan 0.000 0.488 23 Y N -0.573 119.764 120.300 0.062 0.000 2.470 23 Y HA 0.640 5.186 4.550 -0.006 0.000 0.341 23 Y C -0.466 175.460 175.900 0.043 0.000 1.021 23 Y CA -1.258 56.840 58.100 -0.002 0.000 1.025 23 Y CB 1.606 39.996 38.460 -0.116 0.000 1.266 23 Y HN -0.031 nan 8.280 nan 0.000 0.448 24 I N 3.846 124.538 120.570 0.204 0.000 2.321 24 I HA 0.217 4.384 4.170 -0.005 0.000 0.291 24 I C -0.285 175.930 176.117 0.162 0.000 0.998 24 I CA -0.649 60.808 61.300 0.261 0.000 1.227 24 I CB 0.693 38.890 38.000 0.329 0.000 1.368 24 I HN 0.635 nan 8.210 nan 0.000 0.466 25 H N 5.578 124.804 119.070 0.260 0.000 2.519 25 H HA 0.430 4.983 4.556 -0.005 0.000 0.316 25 H C -0.648 174.870 175.328 0.317 0.000 1.065 25 H CA -0.544 55.627 56.048 0.204 0.000 1.264 25 H CB 2.349 32.170 29.762 0.099 0.000 1.413 25 H HN 0.220 nan 8.280 nan 0.000 0.465 26 V N 4.446 124.559 119.914 0.333 0.000 2.357 26 V HA 0.095 4.211 4.120 -0.005 0.000 0.284 26 V C 0.463 176.684 176.094 0.212 0.000 1.018 26 V CA -0.338 62.143 62.300 0.302 0.000 0.841 26 V CB 1.600 33.586 31.823 0.271 0.000 0.991 26 V HN 0.839 nan 8.190 nan 0.000 0.437 27 Q N 1.789 121.724 119.800 0.224 0.000 2.189 27 Q HA 0.268 4.605 4.340 -0.005 0.000 0.223 27 Q C 0.205 176.279 176.000 0.123 0.000 0.828 27 Q CA -0.034 55.858 55.803 0.149 0.000 0.967 27 Q CB 1.118 29.941 28.738 0.141 0.000 1.139 27 Q HN 0.755 nan 8.270 nan 0.000 0.497 28 H N 0.085 119.192 119.070 0.062 0.000 2.622 28 H HA 0.149 4.701 4.556 -0.006 0.000 0.363 28 H C 0.149 175.466 175.328 -0.020 0.000 1.151 28 H CA -0.232 55.819 56.048 0.005 0.000 1.184 28 H CB 2.261 32.019 29.762 -0.007 0.000 1.643 28 H HN -0.067 nan 8.280 nan 0.000 0.531 29 Q N 2.504 122.309 119.800 0.009 0.000 2.079 29 Q HA -0.079 4.258 4.340 -0.005 0.000 0.200 29 Q C 1.633 177.694 176.000 0.102 0.000 0.974 29 Q CA 1.886 57.725 55.803 0.061 0.000 0.840 29 Q CB -0.317 28.430 28.738 0.015 0.000 0.898 29 Q HN 0.550 nan 8.270 nan 0.000 0.430 30 V N 0.631 120.591 119.914 0.076 0.000 2.287 30 V HA -0.281 3.836 4.120 -0.005 0.000 0.248 30 V C 2.224 178.312 176.094 -0.011 0.000 1.053 30 V CA 1.669 63.879 62.300 -0.151 0.000 1.027 30 V CB -0.661 30.907 31.823 -0.426 0.000 0.646 30 V HN 0.411 nan 8.190 nan 0.000 0.447 31 I N -0.530 120.038 120.570 -0.003 0.000 2.226 31 I HA -0.214 3.953 4.170 -0.005 0.000 0.245 31 I C 2.401 178.496 176.117 -0.037 0.000 1.100 31 I CA 1.654 62.921 61.300 -0.055 0.000 1.374 31 I CB -1.202 36.748 38.000 -0.083 0.000 1.057 31 I HN 0.334 nan 8.210 nan 0.000 0.413 32 L N 1.164 122.412 121.223 0.040 0.000 2.046 32 L HA -0.193 4.144 4.340 -0.005 0.000 0.208 32 L C 2.008 178.926 176.870 0.078 0.000 1.077 32 L CA 1.935 56.819 54.840 0.074 0.000 0.747 32 L CB -0.763 41.364 42.059 0.114 0.000 0.896 32 L HN 0.154 nan 8.230 nan 0.000 0.432 33 D N -0.565 119.895 120.400 0.101 0.000 2.117 33 D HA -0.165 4.472 4.640 -0.005 0.000 0.198 33 D C 2.356 178.712 176.300 0.093 0.000 0.982 33 D CA 1.442 55.514 54.000 0.120 0.000 0.828 33 D CB -0.235 40.685 40.800 0.200 0.000 0.967 33 D HN 0.349 nan 8.370 nan 0.000 0.464 34 L N 0.506 121.773 121.223 0.074 0.000 2.046 34 L HA -0.138 4.199 4.340 -0.005 0.000 0.208 34 L C 2.508 179.409 176.870 0.051 0.000 1.077 34 L CA 0.748 55.623 54.840 0.060 0.000 0.747 34 L CB -0.305 41.775 42.059 0.035 0.000 0.896 34 L HN 0.025 nan 8.230 nan 0.000 0.432 35 I N 0.084 120.666 120.570 0.021 0.000 2.286 35 I HA -0.285 3.882 4.170 -0.005 0.000 0.248 35 I C 1.647 177.828 176.117 0.106 0.000 1.115 35 I CA 1.151 62.483 61.300 0.053 0.000 1.392 35 I CB -0.319 37.654 38.000 -0.045 0.000 1.065 35 I HN 0.367 nan 8.210 nan 0.000 0.418 36 N N 0.641 119.381 118.700 0.066 0.000 2.398 36 N HA -0.001 4.736 4.740 -0.005 0.000 0.188 36 N C 0.628 176.161 175.510 0.039 0.000 1.122 36 N CA 0.207 53.284 53.050 0.046 0.000 0.866 36 N CB -0.087 38.432 38.487 0.054 0.000 0.970 36 N HN 0.314 nan 8.380 nan 0.000 0.462 37 S N -0.356 115.378 115.700 0.057 0.000 2.584 37 S HA 0.409 4.876 4.470 -0.005 0.000 0.270 37 S C 1.544 176.165 174.600 0.034 0.000 1.346 37 S CA -0.215 58.017 58.200 0.054 0.000 1.018 37 S CB 1.576 64.820 63.200 0.073 0.000 0.899 37 S HN 0.206 nan 8.310 nan 0.000 0.542 38 A N 2.140 124.976 122.820 0.027 0.000 1.851 38 A HA -0.144 4.172 4.320 -0.005 0.000 0.216 38 A C 2.206 179.796 177.584 0.010 0.000 1.195 38 A CA 1.543 53.584 52.037 0.007 0.000 0.622 38 A CB -1.039 17.968 19.000 0.010 0.000 0.831 38 A HN 0.984 nan 8.150 nan 0.000 0.444 39 E N 0.292 120.512 120.200 0.035 0.000 2.409 39 E HA -0.064 4.282 4.350 -0.005 0.000 0.198 39 E C 1.571 178.206 176.600 0.058 0.000 1.024 39 E CA 1.294 57.719 56.400 0.043 0.000 0.861 39 E CB -0.710 29.029 29.700 0.064 0.000 0.788 39 E HN 0.393 nan 8.360 nan 0.000 0.521 40 V N 0.400 120.359 119.914 0.074 0.000 2.949 40 V HA -0.071 4.046 4.120 -0.005 0.000 0.245 40 V C 2.292 178.477 176.094 0.152 0.000 1.086 40 V CA 0.894 63.273 62.300 0.133 0.000 1.097 40 V CB -0.148 31.763 31.823 0.147 0.000 0.762 40 V HN 0.151 nan 8.190 nan 0.000 0.470 41 Q N 0.770 120.580 119.800 0.016 0.000 2.297 41 Q HA -0.097 4.239 4.340 -0.005 0.000 0.204 41 Q C 2.213 178.114 176.000 -0.164 0.000 0.962 41 Q CA 1.273 56.971 55.803 -0.175 0.000 0.879 41 Q CB -0.380 28.263 28.738 -0.158 0.000 0.947 41 Q HN 0.558 nan 8.270 nan 0.000 0.462 42 R N -0.392 120.066 120.500 -0.069 0.000 2.152 42 R HA -0.093 4.244 4.340 -0.005 0.000 0.232 42 R C 1.448 177.707 176.300 -0.070 0.000 1.117 42 R CA 1.047 57.103 56.100 -0.073 0.000 0.981 42 R CB -0.198 30.074 30.300 -0.047 0.000 0.870 42 R HN 0.350 nan 8.270 nan 0.000 0.451 43 L N 0.085 121.307 121.223 -0.002 0.000 2.465 43 L HA -0.039 4.298 4.340 -0.005 0.000 0.224 43 L C 2.361 179.247 176.870 0.027 0.000 1.145 43 L CA 0.732 55.600 54.840 0.047 0.000 0.834 43 L CB -0.290 41.873 42.059 0.174 0.000 0.944 43 L HN 0.178 nan 8.230 nan 0.000 0.451 44 R N 0.245 120.691 120.500 -0.091 0.000 2.148 44 R HA -0.082 4.255 4.340 -0.005 0.000 0.227 44 R C 1.660 177.890 176.300 -0.118 0.000 1.103 44 R CA 0.886 56.894 56.100 -0.154 0.000 0.983 44 R CB -0.039 30.042 30.300 -0.365 0.000 0.874 44 R HN 0.291 nan 8.270 nan 0.000 0.451 45 R N -0.009 120.415 120.500 -0.126 0.000 2.388 45 R HA 0.276 4.613 4.340 -0.005 0.000 0.247 45 R C -0.264 175.945 176.300 -0.152 0.000 0.931 45 R CA 0.092 56.114 56.100 -0.129 0.000 1.082 45 R CB 0.583 30.805 30.300 -0.129 0.000 1.135 45 R HN 0.046 nan 8.270 nan 0.000 0.525 46 I N 1.406 121.883 120.570 -0.155 0.000 2.410 46 I HA 0.208 4.375 4.170 -0.005 0.000 0.286 46 I C -0.443 175.541 176.117 -0.222 0.000 1.009 46 I CA -0.883 60.287 61.300 -0.216 0.000 1.111 46 I CB 1.919 39.794 38.000 -0.209 0.000 1.262 46 I HN -0.143 nan 8.210 nan 0.000 0.443 47 K N 4.726 124.955 120.400 -0.284 0.000 2.401 47 K HA 0.129 4.446 4.320 -0.005 0.000 0.278 47 K C -0.096 176.307 176.600 -0.329 0.000 1.018 47 K CA -0.374 55.732 56.287 -0.303 0.000 0.981 47 K CB 0.605 32.938 32.500 -0.279 0.000 0.933 47 K HN 0.381 nan 8.250 nan 0.000 0.477 48 Q N 2.592 122.149 119.800 -0.406 0.000 2.373 48 Q HA 0.089 4.425 4.340 -0.005 0.000 0.255 48 Q C -0.115 175.673 176.000 -0.354 0.000 0.980 48 Q CA -0.000 55.576 55.803 -0.378 0.000 0.882 48 Q CB 0.374 28.926 28.738 -0.310 0.000 1.249 48 Q HN 0.507 nan 8.270 nan 0.000 0.438 49 L N 1.419 122.500 121.223 -0.237 0.000 4.001 49 L HA -0.247 4.090 4.340 -0.005 0.000 0.413 49 L C 0.614 177.499 176.870 0.026 0.000 1.185 49 L CA 1.488 56.258 54.840 -0.116 0.000 0.963 49 L CB -2.746 39.299 42.059 -0.024 0.000 1.976 49 L HN 0.953 nan 8.230 nan 0.000 0.939 50 G N 0.379 109.235 108.800 0.094 0.000 2.686 50 G HA2 -0.462 3.494 3.960 -0.005 0.000 0.359 50 G HA3 -0.462 3.494 3.960 -0.005 0.000 0.359 50 G C 1.129 176.346 174.900 0.530 0.000 1.222 50 G CA 2.439 47.755 45.100 0.360 0.000 0.956 50 G HN 1.718 nan 8.290 nan 0.000 0.565 51 T N -2.126 112.842 114.554 0.690 0.000 3.007 51 T HA 0.126 4.473 4.350 -0.005 0.000 0.270 51 T C 2.231 177.150 174.700 0.365 0.000 1.107 51 T CA 1.865 64.250 62.100 0.475 0.000 1.118 51 T CB -0.181 68.784 68.868 0.162 0.000 0.889 51 T HN 0.496 nan 8.240 nan 0.000 0.506 52 S N 1.989 117.834 115.700 0.241 0.000 2.595 52 S HA -0.009 4.458 4.470 -0.005 0.000 0.235 52 S C 2.148 176.864 174.600 0.194 0.000 0.974 52 S CA 0.734 59.035 58.200 0.167 0.000 0.942 52 S CB -0.460 62.808 63.200 0.114 0.000 0.766 52 S HN 0.868 nan 8.310 nan 0.000 0.536 53 S N 0.255 116.080 115.700 0.209 0.000 2.527 53 S HA 0.140 4.607 4.470 -0.005 0.000 0.222 53 S C 1.190 175.748 174.600 -0.071 0.000 0.985 53 S CA 0.061 58.288 58.200 0.046 0.000 0.921 53 S CB -0.572 62.565 63.200 -0.104 0.000 0.772 53 S HN 0.508 nan 8.310 nan 0.000 0.529 54 F N 2.085 121.987 119.950 -0.081 0.000 2.743 54 F HA 0.155 4.679 4.527 -0.005 0.000 0.297 54 F C 2.486 178.142 175.800 -0.241 0.000 1.131 54 F CA 0.519 58.418 58.000 -0.168 0.000 1.426 54 F CB -0.388 38.475 39.000 -0.229 0.000 1.116 54 F HN 0.178 nan 8.300 nan 0.000 0.583 55 T N -0.348 114.145 114.554 -0.101 0.000 2.942 55 T HA -0.020 4.326 4.350 -0.005 0.000 0.265 55 T C 0.155 174.394 174.700 -0.769 0.000 1.062 55 T CA 0.997 62.827 62.100 -0.451 0.000 1.139 55 T CB -0.230 68.286 68.868 -0.587 0.000 0.883 55 T HN -0.122 nan 8.240 nan 0.000 0.468 56 F N 0.495 120.339 119.950 -0.176 0.000 2.522 56 F HA 0.385 4.909 4.527 -0.004 0.000 0.324 56 F C 0.431 176.097 175.800 -0.222 0.000 1.077 56 F CA -1.512 56.372 58.000 -0.194 0.000 0.944 56 F CB 0.928 39.869 39.000 -0.099 0.000 1.175 56 F HN 0.016 nan 8.300 nan 0.000 0.468 57 H N 1.471 120.620 119.070 0.132 0.000 2.944 57 H HA 0.283 4.835 4.556 -0.006 0.000 0.278 57 H C 0.980 176.342 175.328 0.057 0.000 1.083 57 H CA 0.753 56.830 56.048 0.049 0.000 1.479 57 H CB 0.409 30.186 29.762 0.026 0.000 1.486 57 H HN 0.938 nan 8.280 nan 0.000 0.493 58 G N 2.810 111.683 108.800 0.122 0.000 2.149 58 G HA2 -0.246 3.711 3.960 -0.005 0.000 0.235 58 G HA3 -0.246 3.711 3.960 -0.005 0.000 0.235 58 G C 0.624 175.639 174.900 0.191 0.000 1.018 58 G CA 0.060 45.234 45.100 0.122 0.000 0.728 58 G HN 0.812 nan 8.290 nan 0.000 0.508 59 A N -0.193 122.712 122.820 0.143 0.000 3.012 59 A HA 0.610 4.927 4.320 -0.005 0.000 0.295 59 A C 0.855 178.436 177.584 -0.004 0.000 1.338 59 A CA 0.266 52.427 52.037 0.206 0.000 0.981 59 A CB 0.011 19.134 19.000 0.204 0.000 1.091 59 A HN 0.502 nan 8.150 nan 0.000 0.602 60 E N 0.860 121.024 120.200 -0.059 0.000 2.336 60 E HA 0.090 4.436 4.350 -0.005 0.000 0.214 60 E C -0.537 175.900 176.600 -0.271 0.000 1.144 60 E CA -0.362 55.916 56.400 -0.203 0.000 1.294 60 E CB -0.302 29.308 29.700 -0.150 0.000 1.263 60 E HN 0.928 nan 8.360 nan 0.000 0.439 61 H N -0.731 118.062 119.070 -0.461 0.000 2.707 61 H HA 0.241 4.794 4.556 -0.005 0.000 0.359 61 H C 0.462 175.611 175.328 -0.298 0.000 1.113 61 H CA -0.711 54.985 56.048 -0.588 0.000 1.422 61 H CB 0.635 29.575 29.762 -1.370 0.000 1.443 61 H HN -0.057 nan 8.280 nan 0.000 0.591 62 S N 2.208 117.844 115.700 -0.107 0.000 2.632 62 S HA 0.198 4.665 4.470 -0.005 0.000 0.267 62 S C 1.049 175.667 174.600 0.029 0.000 1.276 62 S CA -1.056 57.111 58.200 -0.055 0.000 0.998 62 S CB 1.508 64.730 63.200 0.036 0.000 0.953 62 S HN 0.798 nan 8.310 nan 0.000 0.547 63 R N -0.652 119.857 120.500 0.016 0.000 2.235 63 R HA 0.030 4.366 4.340 -0.005 0.000 0.213 63 R C 1.599 178.017 176.300 0.196 0.000 1.059 63 R CA 0.808 56.957 56.100 0.081 0.000 0.997 63 R CB -0.429 29.865 30.300 -0.009 0.000 0.884 63 R HN 0.749 nan 8.270 nan 0.000 0.462 64 F N 1.649 121.617 119.950 0.030 0.000 2.098 64 F HA -0.210 4.314 4.527 -0.005 0.000 0.294 64 F C 2.506 178.339 175.800 0.055 0.000 1.107 64 F CA 1.730 59.744 58.000 0.024 0.000 1.234 64 F CB -0.392 38.593 39.000 -0.024 0.000 1.002 64 F HN -0.047 nan 8.300 nan 0.000 0.472 65 S N -0.962 114.821 115.700 0.138 0.000 2.383 65 S HA -0.336 4.131 4.470 -0.005 0.000 0.229 65 S C 2.028 176.672 174.600 0.073 0.000 1.030 65 S CA 1.575 59.811 58.200 0.061 0.000 1.002 65 S CB -1.238 62.058 63.200 0.161 0.000 0.829 65 S HN 0.736 nan 8.310 nan 0.000 0.467 66 H N 1.614 120.727 119.070 0.072 0.000 2.326 66 H HA 0.087 4.640 4.556 -0.005 0.000 0.301 66 H C 2.123 177.533 175.328 0.136 0.000 1.081 66 H CA 1.950 58.080 56.048 0.137 0.000 1.334 66 H CB -0.702 29.165 29.762 0.175 0.000 1.385 66 H HN 0.379 nan 8.280 nan 0.000 0.504 67 S N 0.251 115.925 115.700 -0.044 0.000 2.356 67 S HA -0.107 4.360 4.470 -0.005 0.000 0.223 67 S C 2.256 176.778 174.600 -0.130 0.000 1.032 67 S CA 1.346 59.505 58.200 -0.067 0.000 1.005 67 S CB -0.289 62.900 63.200 -0.019 0.000 0.867 67 S HN 0.389 nan 8.310 nan 0.000 0.449 68 L N 0.803 121.872 121.223 -0.256 0.000 2.093 68 L HA -0.047 4.289 4.340 -0.005 0.000 0.208 68 L C 2.742 179.639 176.870 0.045 0.000 1.085 68 L CA 1.172 55.913 54.840 -0.164 0.000 0.755 68 L CB -1.233 40.629 42.059 -0.330 0.000 0.904 68 L HN 0.414 nan 8.230 nan 0.000 0.435 69 G N -0.056 108.760 108.800 0.026 0.000 2.421 69 G HA2 -0.186 3.771 3.960 -0.005 0.000 0.216 69 G HA3 -0.186 3.771 3.960 -0.005 0.000 0.216 69 G C 1.620 176.515 174.900 -0.008 0.000 1.171 69 G CA 0.849 46.031 45.100 0.138 0.000 0.775 69 G HN 0.160 nan 8.290 nan 0.000 0.543 70 V N 0.300 120.145 119.914 -0.115 0.000 2.287 70 V HA -0.254 3.863 4.120 -0.005 0.000 0.248 70 V C 2.338 178.345 176.094 -0.145 0.000 1.053 70 V CA 2.025 64.209 62.300 -0.193 0.000 1.027 70 V CB -0.843 30.751 31.823 -0.382 0.000 0.646 70 V HN 0.539 nan 8.190 nan 0.000 0.447 71 Y N 1.727 121.929 120.300 -0.163 0.000 2.151 71 Y HA -0.316 4.231 4.550 -0.005 0.000 0.284 71 Y C 2.529 178.360 175.900 -0.115 0.000 1.166 71 Y CA 2.421 60.450 58.100 -0.118 0.000 1.163 71 Y CB -0.319 38.090 38.460 -0.085 0.000 0.974 71 Y HN 0.366 nan 8.280 nan 0.000 0.511 72 E N 0.656 120.684 120.200 -0.286 0.000 2.110 72 E HA -0.170 4.177 4.350 -0.005 0.000 0.193 72 E C 1.969 178.314 176.600 -0.424 0.000 0.988 72 E CA 2.043 58.222 56.400 -0.368 0.000 0.804 72 E CB -0.579 29.054 29.700 -0.112 0.000 0.745 72 E HN 0.678 nan 8.360 nan 0.000 0.458 73 I N 0.067 120.390 120.570 -0.413 0.000 2.252 73 I HA -0.225 3.942 4.170 -0.005 0.000 0.245 73 I C 2.122 178.035 176.117 -0.339 0.000 1.102 73 I CA 1.449 62.529 61.300 -0.367 0.000 1.385 73 I CB -0.518 37.311 38.000 -0.285 0.000 1.064 73 I HN 0.135 nan 8.210 nan 0.000 0.414 74 T N 1.340 115.685 114.554 -0.348 0.000 2.720 74 T HA -0.203 4.144 4.350 -0.005 0.000 0.268 74 T C 1.890 176.346 174.700 -0.407 0.000 1.037 74 T CA 1.833 63.721 62.100 -0.354 0.000 1.144 74 T CB -0.335 68.368 68.868 -0.275 0.000 0.864 74 T HN 0.475 nan 8.240 nan 0.000 0.444 75 R N 1.465 121.680 120.500 -0.475 0.000 2.092 75 R HA 0.045 4.382 4.340 -0.005 0.000 0.231 75 R C 2.410 178.516 176.300 -0.323 0.000 1.119 75 R CA 1.029 56.889 56.100 -0.400 0.000 0.970 75 R CB -0.367 29.656 30.300 -0.462 0.000 0.864 75 R HN 0.264 nan 8.270 nan 0.000 0.440 76 R N 0.847 121.157 120.500 -0.317 0.000 2.096 76 R HA -0.041 4.296 4.340 -0.005 0.000 0.235 76 R C 2.352 178.485 176.300 -0.279 0.000 1.127 76 R CA 1.663 57.612 56.100 -0.252 0.000 0.968 76 R CB -0.521 29.651 30.300 -0.214 0.000 0.861 76 R HN 0.338 nan 8.270 nan 0.000 0.440 77 I N 0.318 120.657 120.570 -0.385 0.000 2.202 77 I HA -0.307 3.859 4.170 -0.005 0.000 0.242 77 I C 2.507 178.136 176.117 -0.813 0.000 1.091 77 I CA 1.028 61.979 61.300 -0.582 0.000 1.368 77 I CB -0.423 37.151 38.000 -0.710 0.000 1.058 77 I HN 0.193 nan 8.210 nan 0.000 0.410 78 C N 0.541 119.406 119.300 -0.725 0.000 2.413 78 C HA -0.182 4.275 4.460 -0.005 0.000 0.277 78 C C 2.803 177.592 174.990 -0.334 0.000 1.265 78 C CA 1.150 59.756 59.018 -0.687 0.000 1.752 78 C CB -0.915 26.627 27.740 -0.330 0.000 1.998 78 C HN 0.498 nan 8.230 nan 0.000 0.489 79 E N 0.961 121.029 120.200 -0.220 0.000 2.072 79 E HA -0.093 4.254 4.350 -0.005 0.000 0.191 79 E C 1.845 178.409 176.600 -0.060 0.000 0.985 79 E CA 1.215 57.555 56.400 -0.101 0.000 0.801 79 E CB -0.312 29.321 29.700 -0.112 0.000 0.750 79 E HN 0.607 nan 8.360 nan 0.000 0.452 80 I N -0.325 120.207 120.570 -0.064 0.000 2.315 80 I HA -0.217 3.950 4.170 -0.005 0.000 0.248 80 I C 1.911 178.132 176.117 0.174 0.000 1.117 80 I CA 0.834 62.157 61.300 0.039 0.000 1.404 80 I CB -0.301 37.755 38.000 0.093 0.000 1.071 80 I HN 0.128 nan 8.210 nan 0.000 0.419 81 F N 0.658 120.506 119.950 -0.171 0.000 2.113 81 F HA -0.294 4.229 4.527 -0.007 0.000 0.297 81 F C 2.860 178.664 175.800 0.006 0.000 1.103 81 F CA 1.070 58.988 58.000 -0.136 0.000 1.248 81 F CB -0.192 38.369 39.000 -0.731 0.000 0.999 81 F HN 0.084 nan 8.300 nan 0.000 0.475 82 Q N 1.128 121.058 119.800 0.218 0.000 2.046 82 Q HA -0.164 4.172 4.340 -0.005 0.000 0.200 82 Q C 2.017 178.086 176.000 0.115 0.000 0.975 82 Q CA 1.701 57.676 55.803 0.287 0.000 0.836 82 Q CB -0.259 28.643 28.738 0.273 0.000 0.896 82 Q HN 0.242 nan 8.270 nan 0.000 0.428 83 R N -0.557 119.960 120.500 0.029 0.000 2.075 83 R HA -0.013 4.324 4.340 -0.005 0.000 0.232 83 R C 1.717 177.943 176.300 -0.123 0.000 1.126 83 R CA 1.708 57.785 56.100 -0.038 0.000 0.963 83 R CB -0.154 30.113 30.300 -0.054 0.000 0.858 83 R HN 0.428 nan 8.270 nan 0.000 0.435 84 N N -1.505 117.040 118.700 -0.258 0.000 2.510 84 N HA 0.023 4.760 4.740 -0.005 0.000 0.186 84 N C -0.136 174.999 175.510 -0.624 0.000 1.051 84 N CA 0.336 53.044 53.050 -0.569 0.000 0.877 84 N CB 0.559 38.443 38.487 -1.005 0.000 1.183 84 N HN 0.136 nan 8.380 nan 0.000 0.443 85 Y N 0.989 121.276 120.300 -0.022 0.000 2.578 85 Y HA 0.370 4.919 4.550 -0.003 0.000 0.317 85 Y C 0.130 176.043 175.900 0.023 0.000 0.940 85 Y CA -1.125 56.936 58.100 -0.065 0.000 1.174 85 Y CB 0.001 38.317 38.460 -0.241 0.000 1.198 85 Y HN -0.065 nan 8.280 nan 0.000 0.597 86 S N -1.589 114.208 115.700 0.162 0.000 2.614 86 S HA 0.166 4.633 4.470 -0.005 0.000 0.265 86 S C 1.211 175.878 174.600 0.112 0.000 1.303 86 S CA -0.634 57.676 58.200 0.184 0.000 1.000 86 S CB 1.609 64.895 63.200 0.143 0.000 0.935 86 S HN 0.162 nan 8.310 nan 0.000 0.551 87 V N 1.248 121.208 119.914 0.078 0.000 2.490 87 V HA -0.129 3.988 4.120 -0.005 0.000 0.250 87 V C 2.127 178.237 176.094 0.026 0.000 1.061 87 V CA 2.027 64.349 62.300 0.035 0.000 1.064 87 V CB -1.271 30.549 31.823 -0.004 0.000 0.670 87 V HN 0.835 nan 8.190 nan 0.000 0.461 88 E N 0.371 120.588 120.200 0.027 0.000 2.516 88 E HA -0.126 4.221 4.350 -0.005 0.000 0.199 88 E C 1.911 178.523 176.600 0.020 0.000 1.069 88 E CA 0.579 56.991 56.400 0.019 0.000 0.876 88 E CB -0.108 29.602 29.700 0.016 0.000 0.843 88 E HN 0.822 nan 8.360 nan 0.000 0.530 89 R N -1.585 118.933 120.500 0.030 0.000 2.612 89 R HA 0.281 4.617 4.340 -0.005 0.000 0.260 89 R C 0.940 177.262 176.300 0.037 0.000 0.943 89 R CA 0.129 56.246 56.100 0.028 0.000 1.036 89 R CB 0.025 30.337 30.300 0.021 0.000 1.520 89 R HN 0.057 nan 8.270 nan 0.000 0.563 90 L N 0.618 121.869 121.223 0.047 0.000 2.858 90 L HA 0.491 4.828 4.340 -0.005 0.000 0.251 90 L C 0.895 177.785 176.870 0.033 0.000 1.149 90 L CA 0.107 54.975 54.840 0.048 0.000 0.955 90 L CB 0.668 42.768 42.059 0.068 0.000 1.289 90 L HN 0.520 nan 8.230 nan 0.000 0.542 91 G N 1.529 110.345 108.800 0.026 0.000 2.629 91 G HA2 -0.454 3.503 3.960 -0.005 0.000 0.313 91 G HA3 -0.454 3.503 3.960 -0.005 0.000 0.313 91 G C 0.798 175.705 174.900 0.011 0.000 1.217 91 G CA 0.894 46.003 45.100 0.015 0.000 0.994 91 G HN 0.382 nan 8.290 nan 0.000 0.549 92 E N 0.469 120.674 120.200 0.008 0.000 2.153 92 E HA -0.109 4.238 4.350 -0.005 0.000 0.194 92 E C 1.776 178.379 176.600 0.005 0.000 0.988 92 E CA 1.172 57.573 56.400 0.001 0.000 0.811 92 E CB -0.143 29.559 29.700 0.003 0.000 0.746 92 E HN 0.419 nan 8.360 nan 0.000 0.466 93 N N 0.165 118.878 118.700 0.021 0.000 2.314 93 N HA 0.055 4.792 4.740 -0.005 0.000 0.200 93 N C 0.066 175.590 175.510 0.025 0.000 1.135 93 N CA 0.361 53.430 53.050 0.031 0.000 0.835 93 N CB 0.893 39.412 38.487 0.053 0.000 0.989 93 N HN 0.064 nan 8.380 nan 0.000 0.478 94 G N -1.042 107.781 108.800 0.038 0.000 2.511 94 G HA2 0.241 4.198 3.960 -0.005 0.000 0.316 94 G HA3 0.241 4.198 3.960 -0.005 0.000 0.316 94 G C -1.088 173.896 174.900 0.139 0.000 1.210 94 G CA -0.598 44.549 45.100 0.078 0.000 0.969 94 G HN 0.184 nan 8.290 nan 0.000 0.492 95 W N 1.429 122.729 121.300 -0.001 0.000 2.390 95 W HA 0.396 5.053 4.660 -0.005 0.000 0.312 95 W C -0.760 175.805 176.519 0.077 0.000 1.123 95 W CA -0.812 56.576 57.345 0.071 0.000 1.202 95 W CB 0.938 30.502 29.460 0.173 0.000 1.251 95 W HN 0.525 nan 8.180 nan 0.000 0.511 96 N N 4.020 122.296 118.700 -0.707 0.000 2.457 96 N HA -0.022 4.714 4.740 -0.005 0.000 0.250 96 N C 0.316 175.221 175.510 -1.008 0.000 0.982 96 N CA -0.143 52.540 53.050 -0.612 0.000 0.941 96 N CB 0.864 39.118 38.487 -0.388 0.000 1.120 96 N HN 0.433 nan 8.380 nan 0.000 0.505 97 D N 2.485 122.581 120.400 -0.507 0.000 2.350 97 D HA -0.089 4.548 4.640 -0.005 0.000 0.216 97 D C 0.446 176.683 176.300 -0.106 0.000 0.968 97 D CA 0.819 54.723 54.000 -0.161 0.000 0.894 97 D CB 0.252 41.149 40.800 0.162 0.000 0.909 97 D HN 0.544 nan 8.370 nan 0.000 0.520 98 D N 0.097 120.401 120.400 -0.159 0.000 2.403 98 D HA -0.095 4.542 4.640 -0.005 0.000 0.227 98 D C 0.974 177.235 176.300 -0.066 0.000 0.995 98 D CA 0.564 54.518 54.000 -0.076 0.000 0.928 98 D CB -0.013 40.748 40.800 -0.066 0.000 0.887 98 D HN 0.466 nan 8.370 nan 0.000 0.529 99 E N -0.463 119.638 120.200 -0.165 0.000 2.481 99 E HA 0.091 4.438 4.350 -0.005 0.000 0.198 99 E C 1.707 178.367 176.600 0.099 0.000 1.027 99 E CA -0.362 55.987 56.400 -0.083 0.000 0.900 99 E CB 0.560 30.137 29.700 -0.206 0.000 0.993 99 E HN -0.003 nan 8.360 nan 0.000 0.482 100 R N 0.726 121.334 120.500 0.181 0.000 2.122 100 R HA -0.206 4.130 4.340 -0.005 0.000 0.236 100 R C 2.209 178.597 176.300 0.146 0.000 1.129 100 R CA 1.321 57.574 56.100 0.256 0.000 0.925 100 R CB -0.713 29.709 30.300 0.203 0.000 0.850 100 R HN 0.228 nan 8.270 nan 0.000 0.431 101 L N 1.081 122.350 121.223 0.077 0.000 1.990 101 L HA -0.167 4.169 4.340 -0.005 0.000 0.213 101 L C 2.419 179.369 176.870 0.134 0.000 1.072 101 L CA 1.644 56.496 54.840 0.019 0.000 0.755 101 L CB -0.624 41.371 42.059 -0.108 0.000 0.889 101 L HN 0.266 nan 8.230 nan 0.000 0.432 102 I N -1.574 119.101 120.570 0.176 0.000 2.315 102 I HA -0.310 3.857 4.170 -0.005 0.000 0.248 102 I C 2.022 178.114 176.117 -0.042 0.000 1.117 102 I CA 1.699 63.028 61.300 0.047 0.000 1.404 102 I CB -0.164 37.755 38.000 -0.135 0.000 1.071 102 I HN 0.354 nan 8.210 nan 0.000 0.419 103 T N 1.608 116.178 114.554 0.026 0.000 2.737 103 T HA -0.137 4.210 4.350 -0.005 0.000 0.265 103 T C 1.877 176.602 174.700 0.041 0.000 1.038 103 T CA 1.435 63.560 62.100 0.041 0.000 1.144 103 T CB -0.299 68.666 68.868 0.162 0.000 0.866 103 T HN 0.302 nan 8.240 nan 0.000 0.434 104 L N 0.327 121.600 121.223 0.084 0.000 2.093 104 L HA -0.079 4.257 4.340 -0.005 0.000 0.208 104 L C 2.888 179.861 176.870 0.171 0.000 1.085 104 L CA 0.788 55.723 54.840 0.159 0.000 0.755 104 L CB -0.693 41.510 42.059 0.240 0.000 0.904 104 L HN 0.389 nan 8.230 nan 0.000 0.435 105 C N -0.137 119.223 119.300 0.101 0.000 2.432 105 C HA -0.137 4.320 4.460 -0.005 0.000 0.277 105 C C 3.162 178.181 174.990 0.050 0.000 1.249 105 C CA 0.812 59.873 59.018 0.072 0.000 1.725 105 C CB -0.953 26.843 27.740 0.094 0.000 2.028 105 C HN 0.618 nan 8.230 nan 0.000 0.477 106 A N 0.440 123.265 122.820 0.008 0.000 1.933 106 A HA 0.036 4.353 4.320 -0.005 0.000 0.218 106 A C 2.340 179.972 177.584 0.079 0.000 1.175 106 A CA 2.122 54.165 52.037 0.010 0.000 0.628 106 A CB -0.859 18.111 19.000 -0.051 0.000 0.814 106 A HN 0.592 nan 8.150 nan 0.000 0.444 107 A N -0.632 122.225 122.820 0.061 0.000 1.902 107 A HA -0.025 4.292 4.320 -0.005 0.000 0.217 107 A C 2.110 179.773 177.584 0.132 0.000 1.181 107 A CA 1.707 53.761 52.037 0.029 0.000 0.623 107 A CB -0.545 18.448 19.000 -0.012 0.000 0.818 107 A HN 0.688 nan 8.150 nan 0.000 0.443 108 L N -0.790 120.526 121.223 0.155 0.000 2.156 108 L HA 0.093 4.430 4.340 -0.005 0.000 0.208 108 L C 1.531 178.492 176.870 0.152 0.000 1.095 108 L CA 1.531 56.446 54.840 0.125 0.000 0.770 108 L CB -0.167 41.900 42.059 0.013 0.000 0.914 108 L HN 0.363 nan 8.230 nan 0.000 0.439 109 L N -0.484 120.831 121.223 0.154 0.000 2.769 109 L HA 0.106 4.443 4.340 -0.005 0.000 0.240 109 L C 1.954 178.903 176.870 0.132 0.000 1.163 109 L CA -0.044 54.867 54.840 0.118 0.000 0.962 109 L CB -0.631 41.475 42.059 0.079 0.000 1.258 109 L HN 0.372 nan 8.230 nan 0.000 0.513 110 H N 0.861 119.980 119.070 0.082 0.000 2.460 110 H HA -0.147 4.406 4.556 -0.005 0.000 0.297 110 H C -0.169 175.250 175.328 0.151 0.000 1.103 110 H CA 1.653 57.767 56.048 0.109 0.000 1.292 110 H CB -0.225 29.611 29.762 0.124 0.000 1.376 110 H HN 0.547 nan 8.280 nan 0.000 0.531 111 D N -0.283 119.895 120.400 -0.371 0.000 3.078 111 D HA 0.145 4.782 4.640 -0.005 0.000 0.363 111 D C 0.713 177.008 176.300 -0.009 0.000 1.391 111 D CA -0.430 53.460 54.000 -0.184 0.000 0.754 111 D CB -0.285 40.441 40.800 -0.123 0.000 1.238 111 D HN 0.146 nan 8.370 nan 0.000 0.500 112 V N 0.204 120.125 119.914 0.011 0.000 3.041 112 V HA 0.108 4.224 4.120 -0.005 0.000 0.260 112 V C 2.340 178.489 176.094 0.092 0.000 1.105 112 V CA 1.763 64.103 62.300 0.065 0.000 1.125 112 V CB -0.144 31.722 31.823 0.072 0.000 0.730 112 V HN 0.562 nan 8.190 nan 0.000 0.479 113 G N -1.469 107.366 108.800 0.058 0.000 2.848 113 G HA2 -0.088 3.869 3.960 -0.005 0.000 0.208 113 G HA3 -0.088 3.869 3.960 -0.005 0.000 0.208 113 G C 0.369 175.371 174.900 0.169 0.000 1.152 113 G CA -0.184 44.975 45.100 0.100 0.000 0.789 113 G HN 0.543 nan 8.290 nan 0.000 0.531 114 H N -0.446 118.706 119.070 0.137 0.000 2.732 114 H HA 0.427 4.980 4.556 -0.006 0.000 0.351 114 H C 1.095 176.422 175.328 -0.001 0.000 1.090 114 H CA 0.685 56.771 56.048 0.064 0.000 1.431 114 H CB 1.305 31.011 29.762 -0.094 0.000 1.447 114 H HN 0.206 nan 8.280 nan 0.000 0.582 115 G N 2.221 111.055 108.800 0.056 0.000 2.753 115 G HA2 0.358 4.315 3.960 -0.005 0.000 0.285 115 G HA3 0.358 4.315 3.960 -0.005 0.000 0.285 115 G C -2.618 172.044 174.900 -0.396 0.000 1.344 115 G CA -1.779 43.078 45.100 -0.407 0.000 1.050 115 G HN 0.386 nan 8.290 nan 0.000 0.532 116 P HA 0.203 nan 4.420 nan 0.000 0.271 116 P C -1.022 176.140 177.300 -0.231 0.000 1.220 116 P CA 0.120 62.966 63.100 -0.424 0.000 0.768 116 P CB -0.039 31.461 31.700 -0.334 0.000 0.848 117 Y N 0.599 120.801 120.300 -0.164 0.000 3.054 117 Y HA -0.301 4.246 4.550 -0.005 0.000 0.210 117 Y C 1.808 177.483 175.900 -0.374 0.000 1.212 117 Y CA 0.612 58.553 58.100 -0.264 0.000 1.118 117 Y CB -2.750 35.627 38.460 -0.140 0.000 1.292 117 Y HN 0.443 nan 8.280 nan 0.000 0.533 118 S N -1.045 114.586 115.700 -0.114 0.000 2.413 118 S HA -0.366 4.100 4.470 -0.005 0.000 0.237 118 S C 1.573 176.279 174.600 0.176 0.000 1.044 118 S CA 2.009 60.263 58.200 0.089 0.000 1.024 118 S CB -0.624 62.712 63.200 0.226 0.000 0.829 118 S HN 0.872 nan 8.310 nan 0.000 0.475 119 H N 0.804 120.019 119.070 0.241 0.000 2.299 119 H HA 0.090 4.642 4.556 -0.005 0.000 0.302 119 H C 2.149 177.717 175.328 0.400 0.000 1.078 119 H CA 1.574 57.786 56.048 0.274 0.000 1.323 119 H CB -1.313 28.579 29.762 0.217 0.000 1.381 119 H HN 0.310 nan 8.280 nan 0.000 0.498 120 T N 0.299 114.903 114.554 0.083 0.000 2.857 120 T HA -0.101 4.246 4.350 -0.005 0.000 0.266 120 T C 1.551 176.366 174.700 0.192 0.000 1.048 120 T CA 1.103 63.320 62.100 0.194 0.000 1.139 120 T CB -0.452 68.445 68.868 0.048 0.000 0.874 120 T HN 0.287 nan 8.240 nan 0.000 0.455 121 F N 1.653 121.628 119.950 0.043 0.000 2.293 121 F HA 0.031 4.555 4.527 -0.005 0.000 0.300 121 F C 2.286 178.186 175.800 0.167 0.000 1.086 121 F CA 1.005 59.075 58.000 0.117 0.000 1.375 121 F CB 0.041 39.095 39.000 0.089 0.000 1.045 121 F HN 0.122 nan 8.300 nan 0.000 0.516 122 E N -1.428 118.942 120.200 0.282 0.000 2.216 122 E HA -0.153 4.193 4.350 -0.005 0.000 0.192 122 E C 1.691 178.272 176.600 -0.031 0.000 0.988 122 E CA 0.878 57.370 56.400 0.153 0.000 0.834 122 E CB -0.035 29.751 29.700 0.142 0.000 0.772 122 E HN 0.569 nan 8.360 nan 0.000 0.479 123 H N -0.416 118.665 119.070 0.018 0.000 2.372 123 H HA 0.046 4.599 4.556 -0.006 0.000 0.301 123 H C 1.845 177.084 175.328 -0.147 0.000 1.065 123 H CA 1.442 57.468 56.048 -0.036 0.000 1.364 123 H CB 0.171 29.914 29.762 -0.031 0.000 1.406 123 H HN 0.154 nan 8.280 nan 0.000 0.521 124 I N -0.374 120.072 120.570 -0.206 0.000 2.353 124 I HA -0.111 4.056 4.170 -0.005 0.000 0.248 124 I C 0.052 175.737 176.117 -0.721 0.000 1.119 124 I CA 0.757 61.727 61.300 -0.551 0.000 1.417 124 I CB 0.037 37.475 38.000 -0.938 0.000 1.078 124 I HN 0.017 nan 8.210 nan 0.000 0.421 125 F N -0.153 119.700 119.950 -0.162 0.000 2.572 125 F HA 0.298 4.821 4.527 -0.006 0.000 0.342 125 F C 0.462 176.259 175.800 -0.005 0.000 1.064 125 F CA -1.013 56.913 58.000 -0.122 0.000 1.008 125 F CB 0.503 39.317 39.000 -0.310 0.000 1.303 125 F HN -0.241 nan 8.300 nan 0.000 0.492 126 D N 0.363 120.947 120.400 0.308 0.000 2.889 126 D HA 0.105 4.742 4.640 -0.005 0.000 0.243 126 D C 0.316 176.785 176.300 0.281 0.000 1.270 126 D CA 0.167 54.312 54.000 0.243 0.000 0.838 126 D CB -0.443 40.495 40.800 0.229 0.000 1.040 126 D HN 0.503 nan 8.370 nan 0.000 0.480 127 T N -2.084 112.617 114.554 0.245 0.000 2.862 127 T HA 0.391 4.738 4.350 -0.005 0.000 0.276 127 T C 0.075 174.852 174.700 0.128 0.000 0.974 127 T CA -0.947 61.282 62.100 0.214 0.000 0.966 127 T CB 2.087 71.091 68.868 0.227 0.000 1.072 127 T HN 0.079 nan 8.240 nan 0.000 0.538 128 N N -0.305 118.431 118.700 0.060 0.000 2.578 128 N HA 0.060 4.797 4.740 -0.005 0.000 0.282 128 N C 0.905 176.351 175.510 -0.105 0.000 1.119 128 N CA -0.666 52.359 53.050 -0.041 0.000 0.948 128 N CB 1.011 39.453 38.487 -0.075 0.000 1.546 128 N HN 0.953 nan 8.380 nan 0.000 0.525 129 H N 2.517 121.549 119.070 -0.064 0.000 2.457 129 H HA -0.032 4.521 4.556 -0.005 0.000 0.294 129 H C 0.413 175.644 175.328 -0.162 0.000 1.064 129 H CA 1.184 57.122 56.048 -0.183 0.000 1.330 129 H CB 0.299 29.763 29.762 -0.497 0.000 1.395 129 H HN 0.626 nan 8.280 nan 0.000 0.541 130 E N 1.088 120.981 120.200 -0.512 0.000 2.106 130 E HA -0.021 4.325 4.350 -0.005 0.000 0.192 130 E C 2.448 178.973 176.600 -0.125 0.000 0.984 130 E CA 0.903 57.147 56.400 -0.261 0.000 0.806 130 E CB 0.041 29.574 29.700 -0.277 0.000 0.750 130 E HN 0.600 nan 8.360 nan 0.000 0.458 131 A N 0.758 123.503 122.820 -0.124 0.000 2.021 131 A HA -0.015 4.302 4.320 -0.005 0.000 0.216 131 A C 2.072 179.619 177.584 -0.061 0.000 1.163 131 A CA 0.532 52.527 52.037 -0.070 0.000 0.676 131 A CB -0.211 18.756 19.000 -0.056 0.000 0.818 131 A HN 0.094 nan 8.150 nan 0.000 0.453 132 I N -0.864 119.656 120.570 -0.084 0.000 2.480 132 I HA -0.139 4.027 4.170 -0.005 0.000 0.251 132 I C 2.421 178.522 176.117 -0.028 0.000 1.124 132 I CA 1.329 62.574 61.300 -0.092 0.000 1.444 132 I CB -0.546 37.314 38.000 -0.233 0.000 1.098 132 I HN 0.182 nan 8.210 nan 0.000 0.428 133 T N 0.925 115.470 114.554 -0.016 0.000 2.699 133 T HA -0.157 4.190 4.350 -0.005 0.000 0.268 133 T C 2.014 176.727 174.700 0.022 0.000 1.036 133 T CA 1.411 63.520 62.100 0.015 0.000 1.147 133 T CB -0.273 68.603 68.868 0.014 0.000 0.862 133 T HN 0.105 nan 8.240 nan 0.000 0.446 134 V N 1.328 121.247 119.914 0.007 0.000 2.427 134 V HA -0.194 3.923 4.120 -0.005 0.000 0.248 134 V C 2.605 178.712 176.094 0.023 0.000 1.051 134 V CA 1.577 63.886 62.300 0.015 0.000 1.048 134 V CB -0.642 31.183 31.823 0.004 0.000 0.666 134 V HN 0.522 nan 8.190 nan 0.000 0.456 135 Q N -0.443 119.362 119.800 0.008 0.000 2.050 135 Q HA -0.162 4.175 4.340 -0.005 0.000 0.202 135 Q C 2.323 178.342 176.000 0.031 0.000 0.980 135 Q CA 1.818 57.625 55.803 0.007 0.000 0.840 135 Q CB -0.249 28.482 28.738 -0.012 0.000 0.898 135 Q HN 0.566 nan 8.270 nan 0.000 0.424 136 I N 0.542 121.141 120.570 0.048 0.000 2.264 136 I HA -0.308 3.859 4.170 -0.005 0.000 0.248 136 I C 2.114 178.296 176.117 0.109 0.000 1.111 136 I CA 1.267 62.613 61.300 0.076 0.000 1.382 136 I CB -0.238 37.813 38.000 0.085 0.000 1.060 136 I HN 0.229 nan 8.210 nan 0.000 0.418 137 I N 0.142 120.774 120.570 0.104 0.000 2.500 137 I HA -0.184 3.983 4.170 -0.005 0.000 0.252 137 I C 2.470 178.728 176.117 0.236 0.000 1.142 137 I CA 1.634 63.016 61.300 0.137 0.000 1.451 137 I CB -0.384 37.659 38.000 0.071 0.000 1.093 137 I HN 0.352 nan 8.210 nan 0.000 0.430 138 T N -3.420 111.241 114.554 0.177 0.000 3.037 138 T HA 0.155 4.502 4.350 -0.005 0.000 0.251 138 T C 0.916 175.640 174.700 0.040 0.000 1.079 138 T CA -0.154 62.069 62.100 0.207 0.000 1.067 138 T CB -0.088 68.840 68.868 0.100 0.000 0.948 138 T HN -0.002 nan 8.240 nan 0.000 0.496 139 S N 3.698 119.362 115.700 -0.060 0.000 2.474 139 S HA 0.309 4.775 4.470 -0.005 0.000 0.276 139 S C -1.823 172.460 174.600 -0.528 0.000 1.227 139 S CA -1.079 56.974 58.200 -0.245 0.000 1.050 139 S CB 1.411 64.548 63.200 -0.106 0.000 0.939 139 S HN 0.183 nan 8.310 nan 0.000 0.490 140 P HA -0.133 nan 4.420 nan 0.000 0.223 140 P C 0.793 177.937 177.300 -0.260 0.000 1.144 140 P CA 0.956 63.550 63.100 -0.843 0.000 0.783 140 P CB 0.094 31.486 31.700 -0.513 0.000 0.771 141 E N -1.302 118.796 120.200 -0.170 0.000 2.150 141 E HA -0.061 4.286 4.350 -0.005 0.000 0.193 141 E C 0.439 177.040 176.600 0.000 0.000 0.985 141 E CA 0.743 57.109 56.400 -0.057 0.000 0.814 141 E CB -0.622 29.053 29.700 -0.041 0.000 0.752 141 E HN 0.212 nan 8.360 nan 0.000 0.466 142 T N 1.238 115.803 114.554 0.018 0.000 2.897 142 T HA 0.050 4.397 4.350 -0.005 0.000 0.294 142 T C 0.863 175.646 174.700 0.138 0.000 1.004 142 T CA -0.224 61.926 62.100 0.084 0.000 1.106 142 T CB 1.303 70.232 68.868 0.101 0.000 0.949 142 T HN 0.090 nan 8.240 nan 0.000 0.520 143 E N 1.265 121.531 120.200 0.110 0.000 2.150 143 E HA -0.130 4.217 4.350 -0.005 0.000 0.193 143 E C 2.318 178.998 176.600 0.134 0.000 0.985 143 E CA 1.016 57.483 56.400 0.111 0.000 0.814 143 E CB -0.103 29.643 29.700 0.078 0.000 0.752 143 E HN 0.596 nan 8.360 nan 0.000 0.466 144 V N -0.591 119.406 119.914 0.139 0.000 2.515 144 V HA -0.260 3.857 4.120 -0.005 0.000 0.250 144 V C 2.163 178.356 176.094 0.165 0.000 1.058 144 V CA 1.576 63.959 62.300 0.139 0.000 1.064 144 V CB -0.876 31.020 31.823 0.121 0.000 0.675 144 V HN 0.239 nan 8.190 nan 0.000 0.461 145 Y N 1.328 121.673 120.300 0.076 0.000 2.145 145 Y HA -0.214 4.333 4.550 -0.005 0.000 0.286 145 Y C 2.860 178.812 175.900 0.086 0.000 1.145 145 Y CA 2.507 60.654 58.100 0.078 0.000 1.148 145 Y CB -0.322 38.172 38.460 0.057 0.000 0.981 145 Y HN 0.375 nan 8.280 nan 0.000 0.507 146 Q N 0.273 120.221 119.800 0.246 0.000 2.112 146 Q HA -0.224 4.113 4.340 -0.005 0.000 0.206 146 Q C 2.143 178.159 176.000 0.028 0.000 0.987 146 Q CA 2.463 58.346 55.803 0.133 0.000 0.858 146 Q CB -0.295 28.525 28.738 0.137 0.000 0.905 146 Q HN 0.698 nan 8.270 nan 0.000 0.420 147 I N 0.181 120.797 120.570 0.078 0.000 2.202 147 I HA -0.290 3.876 4.170 -0.005 0.000 0.242 147 I C 2.143 178.372 176.117 0.185 0.000 1.091 147 I CA 0.893 62.280 61.300 0.146 0.000 1.368 147 I CB -0.169 37.943 38.000 0.187 0.000 1.058 147 I HN 0.249 nan 8.210 nan 0.000 0.410 148 L N 0.290 121.585 121.223 0.119 0.000 2.141 148 L HA -0.193 4.144 4.340 -0.005 0.000 0.209 148 L C 2.315 179.228 176.870 0.071 0.000 1.094 148 L CA 1.230 56.184 54.840 0.190 0.000 0.763 148 L CB -0.775 41.397 42.059 0.188 0.000 0.908 148 L HN 0.401 nan 8.230 nan 0.000 0.437 149 N N 0.520 119.110 118.700 -0.183 0.000 2.244 149 N HA -0.204 4.532 4.740 -0.005 0.000 0.183 149 N C 2.092 177.556 175.510 -0.076 0.000 1.016 149 N CA 0.627 53.527 53.050 -0.251 0.000 0.866 149 N CB 0.148 38.340 38.487 -0.491 0.000 0.980 149 N HN 0.262 nan 8.380 nan 0.000 0.430 150 R N 0.715 121.192 120.500 -0.039 0.000 2.148 150 R HA -0.033 4.304 4.340 -0.005 0.000 0.223 150 R C 1.915 178.267 176.300 0.087 0.000 1.088 150 R CA 0.589 56.661 56.100 -0.047 0.000 0.985 150 R CB 0.085 30.228 30.300 -0.261 0.000 0.880 150 R HN 0.077 nan 8.270 nan 0.000 0.451 151 V N -0.530 119.461 119.914 0.129 0.000 2.307 151 V HA -0.089 4.028 4.120 -0.005 0.000 0.245 151 V C 1.114 177.132 176.094 -0.126 0.000 1.045 151 V CA 1.638 63.893 62.300 -0.075 0.000 1.024 151 V CB -0.073 31.377 31.823 -0.622 0.000 0.651 151 V HN 0.337 nan 8.190 nan 0.000 0.449 152 S N -3.391 112.280 115.700 -0.049 0.000 2.578 152 S HA 0.605 5.071 4.470 -0.005 0.000 0.272 152 S C 0.360 175.001 174.600 0.068 0.000 1.145 152 S CA -0.038 58.177 58.200 0.024 0.000 0.835 152 S CB 1.449 64.682 63.200 0.055 0.000 1.104 152 S HN 0.302 nan 8.310 nan 0.000 0.458 153 A N 1.469 124.323 122.820 0.056 0.000 1.968 153 A HA 0.016 4.333 4.320 -0.005 0.000 0.217 153 A C 1.345 178.974 177.584 0.076 0.000 1.169 153 A CA 2.068 54.136 52.037 0.051 0.000 0.638 153 A CB -0.731 18.299 19.000 0.050 0.000 0.812 153 A HN 0.907 nan 8.150 nan 0.000 0.446 154 D N -2.130 118.333 120.400 0.105 0.000 2.354 154 D HA -0.014 4.623 4.640 -0.005 0.000 0.209 154 D C 1.431 177.812 176.300 0.134 0.000 1.015 154 D CA -0.071 53.994 54.000 0.108 0.000 0.867 154 D CB -0.705 40.155 40.800 0.100 0.000 0.933 154 D HN 0.393 nan 8.370 nan 0.000 0.520 155 F N 1.656 121.604 119.950 -0.004 0.000 2.095 155 F HA -0.047 4.477 4.527 -0.006 0.000 0.298 155 F C -0.780 175.005 175.800 -0.024 0.000 1.104 155 F CA 1.123 59.114 58.000 -0.014 0.000 1.232 155 F CB -0.768 38.215 39.000 -0.028 0.000 0.987 155 F HN -0.010 nan 8.300 nan 0.000 0.475 156 P HA -0.203 nan 4.420 nan 0.000 0.215 156 P C 1.128 178.394 177.300 -0.057 0.000 1.157 156 P CA 2.078 65.144 63.100 -0.057 0.000 0.868 156 P CB -0.105 31.577 31.700 -0.031 0.000 0.788 157 E N -0.136 120.063 120.200 -0.001 0.000 2.077 157 E HA -0.187 4.160 4.350 -0.005 0.000 0.193 157 E C 1.946 178.530 176.600 -0.027 0.000 0.989 157 E CA 1.104 57.511 56.400 0.013 0.000 0.800 157 E CB -0.356 29.372 29.700 0.047 0.000 0.746 157 E HN 0.320 nan 8.360 nan 0.000 0.452 158 K N 0.447 120.803 120.400 -0.074 0.000 2.097 158 K HA -0.114 4.202 4.320 -0.005 0.000 0.206 158 K C 2.182 178.624 176.600 -0.263 0.000 1.049 158 K CA 1.096 57.335 56.287 -0.079 0.000 0.933 158 K CB -0.030 32.426 32.500 -0.073 0.000 0.717 158 K HN -0.007 nan 8.250 nan 0.000 0.442 159 V N 1.264 120.927 119.914 -0.419 0.000 2.358 159 V HA -0.223 3.894 4.120 -0.005 0.000 0.246 159 V C 2.333 178.317 176.094 -0.184 0.000 1.047 159 V CA 1.973 64.038 62.300 -0.392 0.000 1.035 159 V CB -0.630 30.941 31.823 -0.420 0.000 0.658 159 V HN 0.339 nan 8.190 nan 0.000 0.452 160 A N 0.904 123.661 122.820 -0.106 0.000 1.933 160 A HA -0.207 4.109 4.320 -0.005 0.000 0.218 160 A C 2.521 180.101 177.584 -0.007 0.000 1.175 160 A CA 2.172 54.190 52.037 -0.032 0.000 0.628 160 A CB -0.737 18.262 19.000 -0.001 0.000 0.814 160 A HN 0.694 nan 8.150 nan 0.000 0.444 161 S N -0.470 115.233 115.700 0.006 0.000 2.447 161 S HA -0.084 4.382 4.470 -0.005 0.000 0.233 161 S C 1.659 176.312 174.600 0.089 0.000 1.006 161 S CA 1.297 59.540 58.200 0.072 0.000 0.957 161 S CB -0.687 62.603 63.200 0.149 0.000 0.773 161 S HN 0.245 nan 8.310 nan 0.000 0.507 162 V N 1.980 121.893 119.914 -0.003 0.000 2.323 162 V HA -0.024 4.093 4.120 -0.005 0.000 0.244 162 V C 2.420 178.534 176.094 0.033 0.000 1.041 162 V CA 1.586 63.877 62.300 -0.014 0.000 1.025 162 V CB -0.659 31.059 31.823 -0.176 0.000 0.656 162 V HN 0.491 nan 8.190 nan 0.000 0.451 163 I N 1.203 121.788 120.570 0.024 0.000 2.394 163 I HA -0.172 3.995 4.170 -0.005 0.000 0.251 163 I C 2.357 178.510 176.117 0.061 0.000 1.136 163 I CA 1.887 63.222 61.300 0.059 0.000 1.425 163 I CB -0.547 37.488 38.000 0.058 0.000 1.079 163 I HN 0.485 nan 8.210 nan 0.000 0.425 164 T N -2.612 111.971 114.554 0.048 0.000 3.129 164 T HA 0.105 4.452 4.350 -0.005 0.000 0.251 164 T C 0.869 175.603 174.700 0.057 0.000 1.117 164 T CA -0.197 61.930 62.100 0.045 0.000 1.034 164 T CB -0.184 68.704 68.868 0.033 0.000 0.968 164 T HN 0.317 nan 8.240 nan 0.000 0.526 165 K N 0.114 120.558 120.400 0.074 0.000 3.274 165 K HA -0.195 4.122 4.320 -0.005 0.000 0.300 165 K C 0.852 177.503 176.600 0.085 0.000 1.230 165 K CA 0.901 57.239 56.287 0.085 0.000 0.884 165 K CB -1.201 31.344 32.500 0.076 0.000 1.242 165 K HN 0.381 nan 8.250 nan 0.000 0.467 166 Q N -0.529 119.324 119.800 0.090 0.000 2.408 166 Q HA 0.034 4.371 4.340 -0.005 0.000 0.205 166 Q C 0.234 176.289 176.000 0.092 0.000 0.919 166 Q CA 0.359 56.205 55.803 0.073 0.000 0.932 166 Q CB 0.100 28.871 28.738 0.055 0.000 1.058 166 Q HN 0.449 nan 8.270 nan 0.000 0.517 167 Y N 3.486 123.787 120.300 0.001 0.000 2.632 167 Y HA -0.009 4.538 4.550 -0.006 0.000 0.329 167 Y C -1.372 174.527 175.900 -0.002 0.000 1.174 167 Y CA -1.539 56.558 58.100 -0.005 0.000 1.469 167 Y CB 0.663 39.118 38.460 -0.009 0.000 1.242 167 Y HN -0.010 nan 8.280 nan 0.000 0.540 168 P HA -0.288 nan 4.420 nan 0.000 0.219 168 P C -0.150 177.024 177.300 -0.210 0.000 1.158 168 P CA 1.695 64.587 63.100 -0.348 0.000 0.895 168 P CB 0.035 31.445 31.700 -0.484 0.000 0.792 169 N N -0.456 118.120 118.700 -0.207 0.000 2.405 169 N HA 0.028 4.765 4.740 -0.005 0.000 0.260 169 N C -1.501 174.080 175.510 0.118 0.000 1.152 169 N CA -1.853 51.208 53.050 0.019 0.000 0.948 169 N CB 0.478 39.043 38.487 0.131 0.000 1.111 169 N HN 0.041 nan 8.380 nan 0.000 0.485 170 P HA -0.110 nan 4.420 nan 0.000 0.223 170 P C 0.656 178.000 177.300 0.074 0.000 1.151 170 P CA 1.123 64.249 63.100 0.043 0.000 0.787 170 P CB 0.542 32.219 31.700 -0.037 0.000 0.788 171 Q N -0.273 119.590 119.800 0.106 0.000 2.119 171 Q HA -0.067 4.270 4.340 -0.005 0.000 0.201 171 Q C 2.268 178.436 176.000 0.280 0.000 0.972 171 Q CA 1.217 57.147 55.803 0.212 0.000 0.847 171 Q CB -0.574 28.378 28.738 0.356 0.000 0.903 171 Q HN 0.128 nan 8.270 nan 0.000 0.433 172 V N 0.127 120.219 119.914 0.296 0.000 2.323 172 V HA -0.202 3.914 4.120 -0.005 0.000 0.244 172 V C 2.239 178.421 176.094 0.146 0.000 1.041 172 V CA 1.268 63.721 62.300 0.256 0.000 1.025 172 V CB -0.418 31.546 31.823 0.234 0.000 0.656 172 V HN 0.162 nan 8.190 nan 0.000 0.451 173 V N -0.112 119.896 119.914 0.156 0.000 2.255 173 V HA -0.336 3.781 4.120 -0.005 0.000 0.247 173 V C 2.408 178.560 176.094 0.097 0.000 1.051 173 V CA 2.210 64.581 62.300 0.118 0.000 1.018 173 V CB -0.816 31.085 31.823 0.130 0.000 0.641 173 V HN 0.583 nan 8.190 nan 0.000 0.445 174 Q N -1.040 118.819 119.800 0.099 0.000 2.437 174 Q HA -0.112 4.225 4.340 -0.005 0.000 0.210 174 Q C 2.054 178.092 176.000 0.064 0.000 0.972 174 Q CA 1.163 57.021 55.803 0.092 0.000 0.903 174 Q CB -0.217 28.580 28.738 0.098 0.000 0.967 174 Q HN 0.618 nan 8.270 nan 0.000 0.486 175 M N -0.244 119.380 119.600 0.039 0.000 2.492 175 M HA -0.030 4.447 4.480 -0.005 0.000 0.262 175 M C 1.211 177.488 176.300 -0.038 0.000 1.090 175 M CA 1.175 56.454 55.300 -0.035 0.000 1.110 175 M CB 0.441 32.980 32.600 -0.101 0.000 1.407 175 M HN 0.190 nan 8.290 nan 0.000 0.470 176 I N -2.278 118.295 120.570 0.005 0.000 3.883 176 I HA 0.091 4.257 4.170 -0.005 0.000 0.305 176 I C 0.533 176.688 176.117 0.063 0.000 1.247 176 I CA -0.052 61.250 61.300 0.003 0.000 1.350 176 I CB 0.914 38.920 38.000 0.011 0.000 1.194 176 I HN -0.025 nan 8.210 nan 0.000 0.441 177 S N -0.057 115.697 115.700 0.090 0.000 2.776 177 S HA 0.669 5.136 4.470 -0.005 0.000 0.284 177 S C -0.624 174.054 174.600 0.129 0.000 1.160 177 S CA -0.301 57.976 58.200 0.128 0.000 1.051 177 S CB 1.018 64.301 63.200 0.139 0.000 1.037 177 S HN 0.185 nan 8.310 nan 0.000 0.485 178 S N 2.762 118.548 115.700 0.143 0.000 2.862 178 S HA 0.376 4.843 4.470 -0.005 0.000 0.300 178 S C -0.509 174.194 174.600 0.172 0.000 1.240 178 S CA -0.317 57.976 58.200 0.155 0.000 1.025 178 S CB 0.519 63.804 63.200 0.142 0.000 1.340 178 S HN 0.551 nan 8.310 nan 0.000 0.544 179 Q N 0.481 120.382 119.800 0.169 0.000 2.424 179 Q HA 0.376 4.713 4.340 -0.005 0.000 0.204 179 Q C 0.027 176.083 176.000 0.094 0.000 0.933 179 Q CA 0.538 56.440 55.803 0.164 0.000 0.929 179 Q CB 0.430 29.265 28.738 0.161 0.000 1.037 179 Q HN 0.554 nan 8.270 nan 0.000 0.511 180 I N 1.136 121.721 120.570 0.024 0.000 2.588 180 I HA 0.219 4.386 4.170 -0.005 0.000 0.278 180 I C -1.913 174.191 176.117 -0.023 0.000 1.144 180 I CA -0.278 60.927 61.300 -0.158 0.000 1.074 180 I CB 0.934 38.596 38.000 -0.564 0.000 1.235 180 I HN -0.219 nan 8.210 nan 0.000 0.472 181 D N 4.604 125.012 120.400 0.014 0.000 2.414 181 D HA 0.443 5.080 4.640 -0.005 0.000 0.241 181 D C 0.865 177.163 176.300 -0.003 0.000 1.008 181 D CA -0.291 53.722 54.000 0.021 0.000 1.001 181 D CB 2.281 43.116 40.800 0.058 0.000 1.277 181 D HN 0.501 nan 8.370 nan 0.000 0.538 182 A N 0.459 123.252 122.820 -0.045 0.000 1.972 182 A HA -0.216 4.101 4.320 -0.005 0.000 0.219 182 A C 1.636 179.190 177.584 -0.050 0.000 1.169 182 A CA 1.925 53.918 52.037 -0.073 0.000 0.635 182 A CB -0.320 18.590 19.000 -0.150 0.000 0.810 182 A HN 0.593 nan 8.150 nan 0.000 0.446 183 D N -0.270 120.100 120.400 -0.050 0.000 2.078 183 D HA -0.154 4.482 4.640 -0.005 0.000 0.193 183 D C 2.201 178.548 176.300 0.078 0.000 0.990 183 D CA 1.562 55.590 54.000 0.045 0.000 0.827 183 D CB -0.238 40.621 40.800 0.099 0.000 0.975 183 D HN 0.459 nan 8.370 nan 0.000 0.451 184 R N -0.462 120.008 120.500 -0.051 0.000 2.081 184 R HA -0.035 4.301 4.340 -0.005 0.000 0.235 184 R C 2.678 178.807 176.300 -0.284 0.000 1.131 184 R CA 1.240 57.071 56.100 -0.448 0.000 0.960 184 R CB -0.336 29.947 30.300 -0.028 0.000 0.856 184 R HN 0.322 nan 8.270 nan 0.000 0.436 185 M N 0.431 120.076 119.600 0.075 0.000 2.159 185 M HA -0.180 4.297 4.480 -0.005 0.000 0.263 185 M C 1.756 178.225 176.300 0.281 0.000 1.063 185 M CA 1.702 57.221 55.300 0.365 0.000 1.110 185 M CB -0.307 32.499 32.600 0.342 0.000 1.374 185 M HN 0.109 nan 8.290 nan 0.000 0.411 186 D N -0.094 120.407 120.400 0.170 0.000 2.084 186 D HA -0.190 4.447 4.640 -0.005 0.000 0.196 186 D C 1.854 178.340 176.300 0.310 0.000 0.985 186 D CA 1.505 55.652 54.000 0.245 0.000 0.826 186 D CB -0.154 40.776 40.800 0.216 0.000 0.978 186 D HN 0.499 nan 8.370 nan 0.000 0.456 187 Y N 0.065 120.600 120.300 0.393 0.000 2.421 187 Y HA 0.107 4.654 4.550 -0.005 0.000 0.292 187 Y C 1.777 177.831 175.900 0.257 0.000 1.136 187 Y CA 0.531 58.811 58.100 0.299 0.000 1.255 187 Y CB -0.851 37.688 38.460 0.131 0.000 0.991 187 Y HN 0.028 nan 8.280 nan 0.000 0.552 188 L N -0.054 121.291 121.223 0.203 0.000 2.044 188 L HA -0.136 4.201 4.340 -0.005 0.000 0.205 188 L C 2.523 179.517 176.870 0.207 0.000 1.075 188 L CA 1.172 56.186 54.840 0.290 0.000 0.747 188 L CB -0.554 41.692 42.059 0.311 0.000 0.903 188 L HN 0.277 nan 8.230 nan 0.000 0.435 189 L N -0.496 120.802 121.223 0.125 0.000 2.027 189 L HA -0.207 4.130 4.340 -0.005 0.000 0.206 189 L C 2.833 179.701 176.870 -0.004 0.000 1.074 189 L CA 1.263 56.071 54.840 -0.053 0.000 0.745 189 L CB -0.498 41.450 42.059 -0.186 0.000 0.898 189 L HN 0.257 nan 8.230 nan 0.000 0.433 190 R N 0.272 120.812 120.500 0.067 0.000 2.066 190 R HA -0.171 4.166 4.340 -0.005 0.000 0.232 190 R C 1.878 178.249 176.300 0.118 0.000 1.131 190 R CA 1.905 58.063 56.100 0.097 0.000 0.955 190 R CB -0.159 30.222 30.300 0.134 0.000 0.851 190 R HN 0.276 nan 8.270 nan 0.000 0.432 191 D N 0.523 120.991 120.400 0.115 0.000 2.144 191 D HA -0.128 4.508 4.640 -0.005 0.000 0.199 191 D C 1.754 178.049 176.300 -0.009 0.000 0.984 191 D CA 1.501 55.555 54.000 0.090 0.000 0.834 191 D CB -0.294 40.598 40.800 0.153 0.000 0.955 191 D HN 0.435 nan 8.370 nan 0.000 0.465 192 A N 0.108 122.925 122.820 -0.006 0.000 1.933 192 A HA -0.212 4.105 4.320 -0.005 0.000 0.218 192 A C 2.169 179.697 177.584 -0.094 0.000 1.175 192 A CA 1.284 53.279 52.037 -0.069 0.000 0.628 192 A CB -0.906 18.078 19.000 -0.027 0.000 0.814 192 A HN 0.365 nan 8.150 nan 0.000 0.444 193 Y N -0.809 119.385 120.300 -0.177 0.000 2.130 193 Y HA -0.136 4.411 4.550 -0.005 0.000 0.287 193 Y C 1.946 177.666 175.900 -0.300 0.000 1.124 193 Y CA 1.892 59.826 58.100 -0.276 0.000 1.118 193 Y CB -0.540 37.688 38.460 -0.386 0.000 0.994 193 Y HN 0.234 nan 8.280 nan 0.000 0.497 194 F N 0.085 119.902 119.950 -0.222 0.000 2.216 194 F HA -0.202 4.322 4.527 -0.005 0.000 0.300 194 F C 2.461 178.095 175.800 -0.278 0.000 1.085 194 F CA 1.941 59.788 58.000 -0.254 0.000 1.326 194 F CB -0.826 38.120 39.000 -0.090 0.000 1.027 194 F HN 0.033 nan 8.300 nan 0.000 0.497 195 T N -1.548 112.892 114.554 -0.190 0.000 2.851 195 T HA 0.130 4.477 4.350 -0.005 0.000 0.262 195 T C 1.829 176.247 174.700 -0.470 0.000 1.043 195 T CA 1.455 63.241 62.100 -0.524 0.000 1.140 195 T CB -0.533 67.813 68.868 -0.871 0.000 0.872 195 T HN 0.473 nan 8.240 nan 0.000 0.446 196 G N 0.940 109.522 108.800 -0.364 0.000 2.168 196 G HA2 -0.197 3.760 3.960 -0.005 0.000 0.197 196 G HA3 -0.197 3.760 3.960 -0.005 0.000 0.197 196 G C 0.424 175.204 174.900 -0.199 0.000 0.997 196 G CA 0.223 45.161 45.100 -0.270 0.000 0.658 196 G HN 0.651 nan 8.290 nan 0.000 0.513 197 T N 0.880 115.307 114.554 -0.212 0.000 2.782 197 T HA 0.469 4.816 4.350 -0.005 0.000 0.298 197 T C 1.565 176.227 174.700 -0.064 0.000 0.944 197 T CA 0.204 62.258 62.100 -0.077 0.000 1.001 197 T CB 0.491 69.319 68.868 -0.066 0.000 0.932 197 T HN 0.191 nan 8.240 nan 0.000 0.524 198 E N 3.873 123.988 120.200 -0.142 0.000 2.204 198 E HA -0.121 4.225 4.350 -0.005 0.000 0.195 198 E C 1.107 177.600 176.600 -0.178 0.000 0.990 198 E CA 1.319 57.591 56.400 -0.214 0.000 0.821 198 E CB -0.143 29.362 29.700 -0.325 0.000 0.750 198 E HN 0.922 nan 8.360 nan 0.000 0.477 199 Y N 0.495 120.792 120.300 -0.005 0.000 2.274 199 Y HA -0.085 4.462 4.550 -0.005 0.000 0.290 199 Y C 2.540 178.471 175.900 0.051 0.000 1.145 199 Y CA 1.103 59.222 58.100 0.032 0.000 1.203 199 Y CB -0.564 37.922 38.460 0.044 0.000 0.984 199 Y HN 0.083 nan 8.280 nan 0.000 0.533 200 G N -1.096 107.807 108.800 0.171 0.000 2.813 200 G HA2 -0.061 3.896 3.960 -0.005 0.000 0.209 200 G HA3 -0.061 3.896 3.960 -0.005 0.000 0.209 200 G C 0.314 175.296 174.900 0.136 0.000 1.150 200 G CA 0.195 45.380 45.100 0.141 0.000 0.785 200 G HN 0.177 nan 8.290 nan 0.000 0.535 201 T N 2.336 116.923 114.554 0.055 0.000 2.794 201 T HA 0.436 4.783 4.350 -0.005 0.000 0.304 201 T C -0.384 174.327 174.700 0.018 0.000 0.973 201 T CA -0.555 61.519 62.100 -0.043 0.000 0.972 201 T CB -0.059 68.757 68.868 -0.088 0.000 0.952 201 T HN 0.262 nan 8.240 nan 0.000 0.509 202 F N 0.431 120.411 119.950 0.049 0.000 2.403 202 F HA 0.612 5.136 4.527 -0.005 0.000 0.326 202 F C 0.283 176.120 175.800 0.062 0.000 1.081 202 F CA -1.781 56.259 58.000 0.066 0.000 1.041 202 F CB 0.535 39.600 39.000 0.108 0.000 1.234 202 F HN 0.166 nan 8.300 nan 0.000 0.503 203 D N 2.776 123.298 120.400 0.204 0.000 2.348 203 D HA 0.024 4.661 4.640 -0.005 0.000 0.259 203 D C 0.727 177.132 176.300 0.175 0.000 1.296 203 D CA 0.061 54.120 54.000 0.097 0.000 0.931 203 D CB 0.850 41.709 40.800 0.099 0.000 1.067 203 D HN 0.715 nan 8.370 nan 0.000 0.503 204 L N 4.420 125.656 121.223 0.022 0.000 2.017 204 L HA -0.148 4.189 4.340 -0.005 0.000 0.208 204 L C 2.421 179.361 176.870 0.116 0.000 1.073 204 L CA 2.407 57.314 54.840 0.111 0.000 0.745 204 L CB -1.130 40.930 42.059 0.002 0.000 0.894 204 L HN 0.599 nan 8.230 nan 0.000 0.432 205 T N -3.124 111.468 114.554 0.063 0.000 2.929 205 T HA -0.246 4.101 4.350 -0.005 0.000 0.271 205 T C 2.077 176.821 174.700 0.073 0.000 1.085 205 T CA 1.416 63.548 62.100 0.053 0.000 1.125 205 T CB -0.529 68.357 68.868 0.031 0.000 0.874 205 T HN 0.378 nan 8.240 nan 0.000 0.494 206 R N 0.181 120.735 120.500 0.090 0.000 2.193 206 R HA 0.291 4.628 4.340 -0.005 0.000 0.213 206 R C 2.240 178.605 176.300 0.108 0.000 1.055 206 R CA 0.629 56.785 56.100 0.092 0.000 0.995 206 R CB -0.263 30.092 30.300 0.091 0.000 0.893 206 R HN 0.473 nan 8.270 nan 0.000 0.459 207 I N 0.212 120.860 120.570 0.131 0.000 2.500 207 I HA -0.197 3.970 4.170 -0.005 0.000 0.252 207 I C 1.624 177.847 176.117 0.176 0.000 1.142 207 I CA 0.767 62.144 61.300 0.129 0.000 1.451 207 I CB 0.046 38.106 38.000 0.101 0.000 1.093 207 I HN 0.198 nan 8.210 nan 0.000 0.430 208 L N 0.240 121.543 121.223 0.132 0.000 2.291 208 L HA -0.109 4.228 4.340 -0.005 0.000 0.214 208 L C 2.345 179.287 176.870 0.119 0.000 1.120 208 L CA 1.000 55.904 54.840 0.106 0.000 0.799 208 L CB -0.492 41.595 42.059 0.047 0.000 0.925 208 L HN 0.194 nan 8.230 nan 0.000 0.446 209 R N -0.373 120.194 120.500 0.112 0.000 2.276 209 R HA -0.050 4.287 4.340 -0.005 0.000 0.203 209 R C 1.824 178.205 176.300 0.135 0.000 1.017 209 R CA 0.933 57.100 56.100 0.111 0.000 1.010 209 R CB 0.066 30.416 30.300 0.084 0.000 0.900 209 R HN 0.379 nan 8.270 nan 0.000 0.469 210 V N -2.732 117.271 119.914 0.149 0.000 3.635 210 V HA 0.255 4.371 4.120 -0.005 0.000 0.266 210 V C 0.924 177.078 176.094 0.100 0.000 1.316 210 V CA -0.310 62.075 62.300 0.141 0.000 1.060 210 V CB -0.044 31.873 31.823 0.157 0.000 0.820 210 V HN 0.069 nan 8.190 nan 0.000 0.447 211 I N 3.473 124.114 120.570 0.119 0.000 2.648 211 I HA 0.336 4.502 4.170 -0.005 0.000 0.284 211 I C 0.300 176.322 176.117 -0.158 0.000 1.153 211 I CA 0.181 61.398 61.300 -0.137 0.000 1.426 211 I CB 0.219 38.202 38.000 -0.029 0.000 1.381 211 I HN 0.642 nan 8.210 nan 0.000 0.571 212 R N 6.924 127.166 120.500 -0.431 0.000 2.690 212 R HA 0.613 4.950 4.340 -0.005 0.000 0.269 212 R C -3.223 172.649 176.300 -0.712 0.000 1.037 212 R CA -1.523 54.055 56.100 -0.870 0.000 0.877 212 R CB 1.735 31.308 30.300 -1.213 0.000 1.255 212 R HN 0.205 nan 8.270 nan 0.000 0.467 213 P HA 0.396 nan 4.420 nan 0.000 0.284 213 P C -1.623 175.625 177.300 -0.086 0.000 1.287 213 P CA -0.365 62.501 63.100 -0.389 0.000 0.824 213 P CB 0.807 32.245 31.700 -0.437 0.000 1.180 214 Y N -3.021 117.189 120.300 -0.150 0.000 2.750 214 Y HA 0.410 4.957 4.550 -0.006 0.000 0.335 214 Y C 1.288 177.170 175.900 -0.029 0.000 1.252 214 Y CA -1.142 56.901 58.100 -0.096 0.000 1.064 214 Y CB 0.000 38.398 38.460 -0.103 0.000 1.321 214 Y HN 0.301 nan 8.280 nan 0.000 0.451 215 K N 0.361 120.695 120.400 -0.111 0.000 2.113 215 K HA -0.079 4.238 4.320 -0.005 0.000 0.208 215 K C 1.520 177.896 176.600 -0.374 0.000 1.047 215 K CA 2.121 58.305 56.287 -0.172 0.000 0.928 215 K CB -0.814 31.668 32.500 -0.031 0.000 0.716 215 K HN 1.020 nan 8.250 nan 0.000 0.446 216 G N -0.917 107.426 108.800 -0.762 0.000 2.985 216 G HA2 0.301 4.258 3.960 -0.005 0.000 0.209 216 G HA3 0.301 4.258 3.960 -0.005 0.000 0.209 216 G C 0.504 174.947 174.900 -0.761 0.000 1.165 216 G CA 0.418 45.147 45.100 -0.619 0.000 0.776 216 G HN 0.633 nan 8.290 nan 0.000 0.541 217 G N -0.327 107.799 108.800 -1.123 0.000 2.174 217 G HA2 0.025 3.982 3.960 -0.005 0.000 0.070 217 G HA3 0.025 3.982 3.960 -0.005 0.000 0.070 217 G C -1.120 173.652 174.900 -0.213 0.000 1.120 217 G CA -0.519 44.318 45.100 -0.440 0.000 1.194 217 G HN 0.317 nan 8.290 nan 0.000 0.435 218 I N 1.904 122.553 120.570 0.131 0.000 2.436 218 I HA 0.689 4.855 4.170 -0.005 0.000 0.289 218 I C 0.451 176.637 176.117 0.114 0.000 1.010 218 I CA -0.570 60.812 61.300 0.136 0.000 1.098 218 I CB 1.756 39.770 38.000 0.023 0.000 1.266 218 I HN 0.926 nan 8.210 nan 0.000 0.434 219 A N 5.760 128.500 122.820 -0.133 0.000 2.437 219 A HA 0.942 5.259 4.320 -0.005 0.000 0.288 219 A C -1.523 175.664 177.584 -0.661 0.000 1.201 219 A CA -0.440 51.417 52.037 -0.300 0.000 0.795 219 A CB 1.348 20.117 19.000 -0.384 0.000 1.359 219 A HN 0.506 nan 8.150 nan 0.000 0.435 220 F N -0.198 119.675 119.950 -0.128 0.000 2.557 220 F HA 0.595 5.118 4.527 -0.007 0.000 0.316 220 F C 0.737 176.463 175.800 -0.124 0.000 1.141 220 F CA -0.362 57.568 58.000 -0.117 0.000 0.922 220 F CB 1.855 40.788 39.000 -0.112 0.000 1.194 220 F HN 0.766 nan 8.300 nan 0.000 0.443 221 A N 4.186 127.022 122.820 0.027 0.000 2.584 221 A HA 0.002 4.319 4.320 -0.005 0.000 0.239 221 A C 1.522 179.114 177.584 0.013 0.000 1.043 221 A CA -0.139 51.894 52.037 -0.007 0.000 0.756 221 A CB 0.199 19.203 19.000 0.006 0.000 0.963 221 A HN 0.935 nan 8.150 nan 0.000 0.511 222 M N 2.160 121.749 119.600 -0.018 0.000 2.267 222 M HA -0.146 4.331 4.480 -0.005 0.000 0.263 222 M C 1.635 177.917 176.300 -0.030 0.000 1.063 222 M CA 1.910 57.191 55.300 -0.031 0.000 1.090 222 M CB -1.120 31.456 32.600 -0.039 0.000 1.392 222 M HN 0.983 nan 8.290 nan 0.000 0.422 223 N N -0.593 118.105 118.700 -0.003 0.000 2.571 223 N HA -0.028 4.708 4.740 -0.005 0.000 0.189 223 N C 1.213 176.742 175.510 0.031 0.000 1.154 223 N CA 1.159 54.221 53.050 0.019 0.000 0.907 223 N CB -1.012 37.495 38.487 0.033 0.000 0.977 223 N HN 0.331 nan 8.380 nan 0.000 0.449 224 G N -0.269 108.540 108.800 0.015 0.000 3.605 224 G HA2 0.133 4.090 3.960 -0.005 0.000 0.277 224 G HA3 0.133 4.090 3.960 -0.005 0.000 0.277 224 G C 1.001 175.871 174.900 -0.050 0.000 1.093 224 G CA -0.371 44.742 45.100 0.021 0.000 0.821 224 G HN 0.189 nan 8.290 nan 0.000 0.532 225 M N 0.261 119.781 119.600 -0.134 0.000 2.080 225 M HA -0.145 4.331 4.480 -0.005 0.000 0.260 225 M C 2.245 178.396 176.300 -0.248 0.000 1.068 225 M CA 1.417 56.568 55.300 -0.249 0.000 1.109 225 M CB -0.288 32.080 32.600 -0.386 0.000 1.342 225 M HN 0.346 nan 8.290 nan 0.000 0.405 226 H N -0.430 118.627 119.070 -0.022 0.000 2.456 226 H HA -0.022 4.530 4.556 -0.006 0.000 0.296 226 H C 2.033 177.356 175.328 -0.008 0.000 1.079 226 H CA 1.491 57.532 56.048 -0.011 0.000 1.322 226 H CB -0.476 29.288 29.762 0.002 0.000 1.388 226 H HN 0.541 nan 8.280 nan 0.000 0.538 227 A N 0.749 123.613 122.820 0.074 0.000 1.968 227 A HA -0.031 4.285 4.320 -0.005 0.000 0.217 227 A C 2.720 180.286 177.584 -0.031 0.000 1.169 227 A CA 0.977 53.043 52.037 0.049 0.000 0.638 227 A CB -0.476 18.552 19.000 0.047 0.000 0.812 227 A HN 0.204 nan 8.150 nan 0.000 0.446 228 V N 0.070 119.903 119.914 -0.135 0.000 2.453 228 V HA -0.203 3.914 4.120 -0.005 0.000 0.247 228 V C 2.273 178.304 176.094 -0.104 0.000 1.048 228 V CA 1.929 64.075 62.300 -0.255 0.000 1.049 228 V CB -0.803 30.772 31.823 -0.414 0.000 0.672 228 V HN 0.603 nan 8.190 nan 0.000 0.457 229 E N 0.244 120.409 120.200 -0.058 0.000 2.085 229 E HA -0.296 4.051 4.350 -0.005 0.000 0.194 229 E C 1.963 178.581 176.600 0.029 0.000 0.994 229 E CA 1.667 58.064 56.400 -0.005 0.000 0.801 229 E CB -0.201 29.521 29.700 0.037 0.000 0.743 229 E HN 0.623 nan 8.360 nan 0.000 0.453 230 D N -0.140 120.295 120.400 0.058 0.000 2.144 230 D HA -0.204 4.432 4.640 -0.005 0.000 0.199 230 D C 1.765 178.109 176.300 0.073 0.000 0.984 230 D CA 0.854 54.909 54.000 0.092 0.000 0.834 230 D CB -0.125 40.755 40.800 0.134 0.000 0.955 230 D HN 0.228 nan 8.370 nan 0.000 0.465 231 Y N 0.550 120.746 120.300 -0.173 0.000 2.181 231 Y HA -0.081 4.465 4.550 -0.006 0.000 0.288 231 Y C 1.964 177.708 175.900 -0.260 0.000 1.146 231 Y CA 1.448 59.268 58.100 -0.467 0.000 1.164 231 Y CB -0.199 37.835 38.460 -0.710 0.000 0.982 231 Y HN 0.017 nan 8.280 nan 0.000 0.515 232 I N -0.876 119.600 120.570 -0.156 0.000 2.394 232 I HA -0.246 3.921 4.170 -0.005 0.000 0.251 232 I C 2.091 178.176 176.117 -0.054 0.000 1.136 232 I CA 0.931 62.142 61.300 -0.148 0.000 1.425 232 I CB -0.289 37.700 38.000 -0.019 0.000 1.079 232 I HN 0.154 nan 8.210 nan 0.000 0.425 233 V N -0.094 119.821 119.914 0.001 0.000 2.379 233 V HA -0.216 3.901 4.120 -0.005 0.000 0.245 233 V C 2.468 178.653 176.094 0.152 0.000 1.044 233 V CA 1.835 64.186 62.300 0.086 0.000 1.036 233 V CB -0.417 31.451 31.823 0.075 0.000 0.664 233 V HN 0.343 nan 8.190 nan 0.000 0.453 234 S N -0.532 115.222 115.700 0.090 0.000 2.399 234 S HA -0.219 4.248 4.470 -0.005 0.000 0.231 234 S C 2.099 176.763 174.600 0.105 0.000 1.022 234 S CA 1.675 59.961 58.200 0.143 0.000 0.983 234 S CB -0.354 62.992 63.200 0.244 0.000 0.803 234 S HN 0.546 nan 8.310 nan 0.000 0.480 235 R N -0.260 120.217 120.500 -0.038 0.000 2.075 235 R HA -0.116 4.220 4.340 -0.005 0.000 0.232 235 R C 2.237 178.708 176.300 0.286 0.000 1.126 235 R CA 1.296 57.426 56.100 0.050 0.000 0.963 235 R CB -0.405 29.758 30.300 -0.228 0.000 0.858 235 R HN 0.536 nan 8.270 nan 0.000 0.435 236 Y N 1.223 121.581 120.300 0.095 0.000 2.163 236 Y HA -0.193 4.353 4.550 -0.006 0.000 0.288 236 Y C 2.248 178.246 175.900 0.164 0.000 1.136 236 Y CA 1.560 59.738 58.100 0.130 0.000 1.147 236 Y CB -0.053 38.445 38.460 0.064 0.000 0.987 236 Y HN 0.081 nan 8.280 nan 0.000 0.509 237 Q N -0.419 119.514 119.800 0.223 0.000 2.170 237 Q HA -0.208 4.129 4.340 -0.005 0.000 0.203 237 Q C 2.266 178.261 176.000 -0.009 0.000 0.976 237 Q CA 1.718 57.570 55.803 0.082 0.000 0.858 237 Q CB -0.361 28.485 28.738 0.180 0.000 0.907 237 Q HN 0.549 nan 8.270 nan 0.000 0.433 238 M N -1.078 118.552 119.600 0.049 0.000 2.200 238 M HA -0.086 4.391 4.480 -0.005 0.000 0.265 238 M C 1.399 177.593 176.300 -0.176 0.000 1.066 238 M CA 1.290 56.543 55.300 -0.079 0.000 1.127 238 M CB -0.332 32.292 32.600 0.039 0.000 1.379 238 M HN 0.083 nan 8.290 nan 0.000 0.420 239 Y N -1.275 119.011 120.300 -0.024 0.000 2.352 239 Y HA -0.106 4.440 4.550 -0.006 0.000 0.292 239 Y C 2.128 177.986 175.900 -0.070 0.000 1.136 239 Y CA 1.120 59.212 58.100 -0.014 0.000 1.227 239 Y CB -0.309 38.188 38.460 0.062 0.000 0.991 239 Y HN 0.008 nan 8.280 nan 0.000 0.545 240 V N -0.970 118.930 119.914 -0.024 0.000 2.685 240 V HA -0.161 3.956 4.120 -0.005 0.000 0.244 240 V C 1.654 177.775 176.094 0.046 0.000 1.054 240 V CA 1.402 63.685 62.300 -0.028 0.000 1.076 240 V CB -0.206 31.465 31.823 -0.254 0.000 0.725 240 V HN 0.317 nan 8.190 nan 0.000 0.467 241 Q N -0.908 118.888 119.800 -0.007 0.000 2.398 241 Q HA 0.081 4.418 4.340 -0.005 0.000 0.204 241 Q C 1.595 177.636 176.000 0.069 0.000 0.932 241 Q CA 0.826 56.672 55.803 0.070 0.000 0.916 241 Q CB 0.817 29.554 28.738 -0.001 0.000 1.024 241 Q HN 0.562 nan 8.270 nan 0.000 0.504 242 V N -1.888 117.970 119.914 -0.093 0.000 3.658 242 V HA -0.060 4.057 4.120 -0.005 0.000 0.197 242 V C 1.281 177.275 176.094 -0.166 0.000 1.295 242 V CA 0.234 62.446 62.300 -0.146 0.000 1.298 242 V CB -0.596 30.932 31.823 -0.492 0.000 1.347 242 V HN 0.180 nan 8.190 nan 0.000 0.548 243 Y N -0.044 120.109 120.300 -0.246 0.000 2.207 243 Y HA -0.119 4.428 4.550 -0.006 0.000 0.287 243 Y C 1.758 177.421 175.900 -0.395 0.000 1.156 243 Y CA 1.626 59.422 58.100 -0.507 0.000 1.182 243 Y CB -0.120 37.717 38.460 -1.038 0.000 0.979 243 Y HN 0.288 nan 8.280 nan 0.000 0.521 244 F N -1.684 118.373 119.950 0.179 0.000 2.791 244 F HA 0.174 4.698 4.527 -0.005 0.000 0.308 244 F C 0.571 176.442 175.800 0.120 0.000 1.138 244 F CA -1.204 56.883 58.000 0.146 0.000 1.294 244 F CB -0.869 38.220 39.000 0.149 0.000 0.975 244 F HN 0.048 nan 8.300 nan 0.000 0.512 245 H N 3.147 122.310 119.070 0.154 0.000 2.886 245 H HA 0.049 4.602 4.556 -0.005 0.000 0.329 245 H C -1.674 173.705 175.328 0.086 0.000 1.044 245 H CA -1.083 55.022 56.048 0.094 0.000 1.456 245 H CB 1.559 31.356 29.762 0.058 0.000 1.464 245 H HN -0.027 nan 8.280 nan 0.000 0.573 246 P HA -0.235 nan 4.420 nan 0.000 0.217 246 P C 1.753 179.009 177.300 -0.073 0.000 1.158 246 P CA 1.178 64.163 63.100 -0.192 0.000 0.887 246 P CB 0.210 31.729 31.700 -0.301 0.000 0.792 247 V N -0.549 119.321 119.914 -0.073 0.000 2.407 247 V HA -0.232 3.885 4.120 -0.005 0.000 0.248 247 V C 2.383 178.502 176.094 0.041 0.000 1.055 247 V CA 2.368 64.690 62.300 0.037 0.000 1.049 247 V CB -1.396 30.479 31.823 0.086 0.000 0.662 247 V HN 0.174 nan 8.190 nan 0.000 0.455 248 S N -0.564 115.205 115.700 0.116 0.000 2.355 248 S HA -0.132 4.335 4.470 -0.005 0.000 0.222 248 S C 2.131 176.762 174.600 0.050 0.000 1.031 248 S CA 0.927 59.172 58.200 0.075 0.000 0.993 248 S CB -0.303 62.970 63.200 0.122 0.000 0.859 248 S HN 0.443 nan 8.310 nan 0.000 0.453 249 R N 0.967 121.523 120.500 0.095 0.000 2.103 249 R HA -0.083 4.254 4.340 -0.005 0.000 0.242 249 R C 2.503 178.746 176.300 -0.095 0.000 1.142 249 R CA 1.498 57.648 56.100 0.084 0.000 0.960 249 R CB -1.372 29.090 30.300 0.270 0.000 0.858 249 R HN 0.524 nan 8.270 nan 0.000 0.439 250 G N 0.392 109.164 108.800 -0.048 0.000 2.422 250 G HA2 -0.201 3.756 3.960 -0.005 0.000 0.218 250 G HA3 -0.201 3.756 3.960 -0.005 0.000 0.218 250 G C 1.456 176.236 174.900 -0.201 0.000 1.140 250 G CA 0.293 45.298 45.100 -0.159 0.000 0.775 250 G HN 0.102 nan 8.290 nan 0.000 0.545 251 M N 0.403 119.916 119.600 -0.145 0.000 2.099 251 M HA 0.041 4.518 4.480 -0.005 0.000 0.262 251 M C 2.279 178.506 176.300 -0.121 0.000 1.067 251 M CA 0.774 55.977 55.300 -0.162 0.000 1.124 251 M CB -0.963 31.537 32.600 -0.166 0.000 1.353 251 M HN 0.212 nan 8.290 nan 0.000 0.410 252 E N 0.507 120.661 120.200 -0.077 0.000 2.160 252 E HA -0.124 4.222 4.350 -0.005 0.000 0.195 252 E C 2.045 178.581 176.600 -0.105 0.000 0.991 252 E CA 1.062 57.450 56.400 -0.021 0.000 0.810 252 E CB 0.045 29.752 29.700 0.011 0.000 0.742 252 E HN 0.274 nan 8.360 nan 0.000 0.466 253 V N 1.270 121.043 119.914 -0.235 0.000 2.270 253 V HA -0.253 3.863 4.120 -0.005 0.000 0.245 253 V C 2.579 178.564 176.094 -0.181 0.000 1.043 253 V CA 1.535 63.665 62.300 -0.284 0.000 1.014 253 V CB -0.437 31.026 31.823 -0.601 0.000 0.645 253 V HN 0.233 nan 8.190 nan 0.000 0.447 254 I N -0.414 120.016 120.570 -0.233 0.000 2.091 254 I HA -0.296 3.871 4.170 -0.005 0.000 0.239 254 I C 2.465 178.506 176.117 -0.128 0.000 1.061 254 I CA 1.739 62.922 61.300 -0.195 0.000 1.317 254 I CB -0.473 37.429 38.000 -0.163 0.000 1.031 254 I HN 0.312 nan 8.210 nan 0.000 0.401 255 L N 0.954 122.095 121.223 -0.136 0.000 2.079 255 L HA -0.273 4.064 4.340 -0.005 0.000 0.210 255 L C 2.219 179.013 176.870 -0.127 0.000 1.081 255 L CA 1.993 56.682 54.840 -0.252 0.000 0.752 255 L CB -0.912 40.984 42.059 -0.271 0.000 0.896 255 L HN 0.315 nan 8.230 nan 0.000 0.433 256 D N -1.483 118.889 120.400 -0.047 0.000 2.117 256 D HA -0.255 4.382 4.640 -0.005 0.000 0.197 256 D C 1.816 178.092 176.300 -0.041 0.000 0.987 256 D CA 1.573 55.544 54.000 -0.048 0.000 0.829 256 D CB 0.084 40.839 40.800 -0.074 0.000 0.961 256 D HN 0.548 nan 8.370 nan 0.000 0.460 257 H N -0.451 118.556 119.070 -0.106 0.000 2.436 257 H HA 0.054 4.607 4.556 -0.005 0.000 0.294 257 H C 1.658 177.005 175.328 0.031 0.000 1.048 257 H CA 0.548 56.584 56.048 -0.021 0.000 1.353 257 H CB -0.111 29.599 29.762 -0.086 0.000 1.414 257 H HN 0.116 nan 8.280 nan 0.000 0.536 258 L N 0.006 121.263 121.223 0.057 0.000 2.201 258 L HA -0.032 4.305 4.340 -0.005 0.000 0.212 258 L C 1.354 178.330 176.870 0.177 0.000 1.105 258 L CA 1.418 56.276 54.840 0.030 0.000 0.775 258 L CB -0.199 41.742 42.059 -0.198 0.000 0.913 258 L HN 0.247 nan 8.230 nan 0.000 0.440 259 L N -2.267 119.045 121.223 0.147 0.000 2.463 259 L HA -0.000 4.337 4.340 -0.005 0.000 0.219 259 L C 2.390 179.361 176.870 0.167 0.000 1.088 259 L CA 0.260 55.243 54.840 0.239 0.000 0.849 259 L CB -0.626 41.527 42.059 0.157 0.000 1.012 259 L HN 0.349 nan 8.230 nan 0.000 0.468 260 H N 0.888 119.955 119.070 -0.006 0.000 2.333 260 H HA -0.139 4.414 4.556 -0.005 0.000 0.302 260 H C 2.289 177.648 175.328 0.051 0.000 1.075 260 H CA 1.560 57.585 56.048 -0.039 0.000 1.348 260 H CB 0.485 30.166 29.762 -0.134 0.000 1.393 260 H HN 0.075 nan 8.280 nan 0.000 0.509 261 R N 1.134 121.718 120.500 0.141 0.000 2.120 261 R HA -0.031 4.306 4.340 -0.005 0.000 0.234 261 R C 2.300 178.539 176.300 -0.102 0.000 1.123 261 R CA 1.447 57.564 56.100 0.028 0.000 0.975 261 R CB -0.742 29.526 30.300 -0.053 0.000 0.866 261 R HN 0.336 nan 8.270 nan 0.000 0.446 262 A N 0.428 123.211 122.820 -0.060 0.000 1.969 262 A HA -0.126 4.191 4.320 -0.005 0.000 0.218 262 A C 2.069 179.529 177.584 -0.207 0.000 1.169 262 A CA 1.523 53.463 52.037 -0.162 0.000 0.635 262 A CB -0.468 18.574 19.000 0.070 0.000 0.810 262 A HN 0.390 nan 8.150 nan 0.000 0.445 263 K N -0.157 120.226 120.400 -0.029 0.000 2.228 263 K HA -0.081 4.236 4.320 -0.005 0.000 0.202 263 K C 1.674 178.227 176.600 -0.079 0.000 1.051 263 K CA 1.163 57.451 56.287 0.002 0.000 0.960 263 K CB -0.084 32.513 32.500 0.162 0.000 0.743 263 K HN 0.614 nan 8.250 nan 0.000 0.458 264 E N 0.659 120.773 120.200 -0.144 0.000 2.106 264 E HA -0.171 4.176 4.350 -0.005 0.000 0.192 264 E C 1.804 178.350 176.600 -0.091 0.000 0.984 264 E CA 1.164 57.496 56.400 -0.112 0.000 0.806 264 E CB -0.072 29.569 29.700 -0.099 0.000 0.750 264 E HN 0.287 nan 8.360 nan 0.000 0.458 265 L N -1.433 119.709 121.223 -0.136 0.000 2.395 265 L HA 0.086 4.423 4.340 -0.005 0.000 0.218 265 L C 1.965 178.748 176.870 -0.145 0.000 1.130 265 L CA 1.174 55.924 54.840 -0.149 0.000 0.826 265 L CB -0.797 41.146 42.059 -0.194 0.000 0.941 265 L HN -0.050 nan 8.230 nan 0.000 0.451 266 F N 1.209 120.966 119.950 -0.320 0.000 2.407 266 F HA 0.024 4.548 4.527 -0.005 0.000 0.299 266 F C 2.000 177.696 175.800 -0.173 0.000 1.097 266 F CA 1.079 58.884 58.000 -0.325 0.000 1.422 266 F CB 0.018 38.674 39.000 -0.572 0.000 1.067 266 F HN 0.211 nan 8.300 nan 0.000 0.539 267 E N -0.215 119.964 120.200 -0.035 0.000 2.479 267 E HA 0.066 4.413 4.350 -0.005 0.000 0.193 267 E C -0.310 176.231 176.600 -0.100 0.000 1.049 267 E CA -0.059 56.312 56.400 -0.049 0.000 0.870 267 E CB -0.080 29.639 29.700 0.031 0.000 0.944 267 E HN 0.485 nan 8.360 nan 0.000 0.492 268 N N 1.585 120.207 118.700 -0.130 0.000 2.321 268 N HA 0.182 4.919 4.740 -0.005 0.000 0.299 268 N C -2.525 172.902 175.510 -0.139 0.000 1.048 268 N CA -1.775 51.206 53.050 -0.114 0.000 0.836 268 N CB 1.747 40.179 38.487 -0.090 0.000 1.269 268 N HN -0.123 nan 8.380 nan 0.000 0.486 269 P HA 0.135 nan 4.420 nan 0.000 0.225 269 P C -0.715 176.529 177.300 -0.094 0.000 1.768 269 P CA 0.179 63.213 63.100 -0.111 0.000 0.943 269 P CB -0.187 31.461 31.700 -0.087 0.000 1.936 275 L N 3.235 124.450 121.223 -0.013 0.000 2.109 275 L HA -0.092 4.245 4.340 -0.005 0.000 0.207 275 L C 1.950 178.912 176.870 0.153 0.000 1.086 275 L CA 2.246 57.089 54.840 0.005 0.000 0.760 275 L CB -0.286 41.763 42.059 -0.018 0.000 0.910 275 L HN 0.679 nan 8.230 nan 0.000 0.437 276 Q N -0.982 118.902 119.800 0.140 0.000 2.178 276 Q HA -0.318 4.018 4.340 -0.005 0.000 0.206 276 Q C 0.472 176.616 176.000 0.241 0.000 0.782 276 Q CA 0.915 56.824 55.803 0.177 0.000 1.422 276 Q CB -2.439 26.399 28.738 0.167 0.000 1.967 276 Q HN 0.581 nan 8.270 nan 0.000 0.593 277 A N 0.055 123.029 122.820 0.256 0.000 2.425 277 A HA 0.429 4.746 4.320 -0.005 0.000 0.242 277 A C 0.904 178.582 177.584 0.157 0.000 1.077 277 A CA 0.370 52.505 52.037 0.163 0.000 0.781 277 A CB 1.286 20.241 19.000 -0.074 0.000 1.020 277 A HN 0.453 nan 8.150 nan 0.000 0.494 278 S N 0.043 115.827 115.700 0.142 0.000 3.056 278 S HA 0.111 4.578 4.470 -0.005 0.000 0.255 278 S C 1.500 176.162 174.600 0.102 0.000 1.079 278 S CA 0.337 58.626 58.200 0.149 0.000 0.810 278 S CB -0.460 62.841 63.200 0.168 0.000 0.810 278 S HN 0.565 nan 8.310 nan 0.000 0.477 279 L N 1.838 123.129 121.223 0.113 0.000 2.275 279 L HA 0.124 4.461 4.340 -0.005 0.000 0.215 279 L C 1.792 178.671 176.870 0.015 0.000 1.119 279 L CA 0.805 55.697 54.840 0.086 0.000 0.790 279 L CB -0.339 41.800 42.059 0.133 0.000 0.919 279 L HN 0.337 nan 8.230 nan 0.000 0.443 280 L N -1.621 119.517 121.223 -0.140 0.000 2.477 280 L HA -0.031 4.306 4.340 -0.005 0.000 0.220 280 L C 2.394 179.024 176.870 -0.401 0.000 1.106 280 L CA -0.124 54.526 54.840 -0.317 0.000 0.851 280 L CB -0.087 41.701 42.059 -0.450 0.000 0.994 280 L HN -0.003 nan 8.230 nan 0.000 0.462 281 V N 1.126 121.010 119.914 -0.051 0.000 2.250 281 V HA -0.235 3.882 4.120 -0.005 0.000 0.250 281 V C -0.198 175.842 176.094 -0.090 0.000 1.060 281 V CA 2.296 64.628 62.300 0.053 0.000 1.030 281 V CB -1.672 30.256 31.823 0.175 0.000 0.643 281 V HN 0.366 nan 8.190 nan 0.000 0.445 282 P HA -0.113 nan 4.420 nan 0.000 0.221 282 P C 1.395 178.495 177.300 -0.333 0.000 1.145 282 P CA 1.440 64.431 63.100 -0.183 0.000 0.795 282 P CB -0.140 31.413 31.700 -0.246 0.000 0.775 283 F N -2.745 116.950 119.950 -0.424 0.000 2.512 283 F HA 0.091 4.614 4.527 -0.005 0.000 0.296 283 F C 1.907 177.391 175.800 -0.526 0.000 1.110 283 F CA 0.668 58.247 58.000 -0.703 0.000 1.446 283 F CB -0.906 37.245 39.000 -1.415 0.000 1.092 283 F HN -0.152 nan 8.300 nan 0.000 0.554 284 F N 0.555 120.400 119.950 -0.175 0.000 2.259 284 F HA -0.096 4.428 4.527 -0.005 0.000 0.298 284 F C 2.100 177.866 175.800 -0.056 0.000 1.088 284 F CA 0.927 58.806 58.000 -0.202 0.000 1.358 284 F CB -0.443 37.989 39.000 -0.947 0.000 1.040 284 F HN -0.188 nan 8.300 nan 0.000 0.505 285 K N -0.298 120.170 120.400 0.113 0.000 2.167 285 K HA 0.102 4.419 4.320 -0.005 0.000 0.203 285 K C 1.670 178.354 176.600 0.140 0.000 1.052 285 K CA 0.941 57.333 56.287 0.175 0.000 0.956 285 K CB -0.239 32.352 32.500 0.151 0.000 0.735 285 K HN 0.374 nan 8.250 nan 0.000 0.451 286 G N 1.817 110.697 108.800 0.134 0.000 2.176 286 G HA2 -0.210 3.747 3.960 -0.005 0.000 0.232 286 G HA3 -0.210 3.747 3.960 -0.005 0.000 0.232 286 G C -0.478 174.468 174.900 0.076 0.000 0.986 286 G CA 0.131 45.336 45.100 0.174 0.000 0.643 286 G HN 0.353 nan 8.290 nan 0.000 0.522 287 D N 0.759 121.157 120.400 -0.005 0.000 2.453 287 D HA 0.611 5.248 4.640 -0.005 0.000 0.238 287 D C 0.032 176.225 176.300 -0.179 0.000 1.088 287 D CA -0.711 53.193 54.000 -0.160 0.000 0.854 287 D CB -0.002 40.739 40.800 -0.098 0.000 1.076 287 D HN 0.377 nan 8.370 nan 0.000 0.533 288 F N 0.114 119.879 119.950 -0.308 0.000 2.603 288 F HA 0.748 5.272 4.527 -0.005 0.000 0.317 288 F C -0.294 175.350 175.800 -0.260 0.000 1.066 288 F CA -0.956 56.775 58.000 -0.447 0.000 0.941 288 F CB 1.179 39.595 39.000 -0.973 0.000 1.291 288 F HN -0.065 nan 8.300 nan 0.000 0.472 289 T N 2.068 116.622 114.554 -0.000 0.000 2.952 289 T HA 0.284 4.630 4.350 -0.005 0.000 0.286 289 T C 0.653 175.444 174.700 0.153 0.000 1.024 289 T CA -0.484 61.625 62.100 0.015 0.000 1.029 289 T CB 1.913 70.780 68.868 -0.002 0.000 1.094 289 T HN 0.776 nan 8.240 nan 0.000 0.515 290 L N 1.665 122.953 121.223 0.109 0.000 2.056 290 L HA -0.020 4.316 4.340 -0.005 0.000 0.207 290 L C 2.502 179.483 176.870 0.185 0.000 1.078 290 L CA 1.909 56.843 54.840 0.156 0.000 0.749 290 L CB -0.730 41.373 42.059 0.074 0.000 0.901 290 L HN 0.648 nan 8.230 nan 0.000 0.433 291 Q N 0.056 119.923 119.800 0.112 0.000 2.124 291 Q HA -0.221 4.116 4.340 -0.005 0.000 0.202 291 Q C 2.078 178.146 176.000 0.113 0.000 0.977 291 Q CA 2.071 57.929 55.803 0.092 0.000 0.850 291 Q CB -0.128 28.640 28.738 0.051 0.000 0.901 291 Q HN 0.663 nan 8.270 nan 0.000 0.429 292 E N -1.399 118.881 120.200 0.133 0.000 2.106 292 E HA -0.197 4.150 4.350 -0.005 0.000 0.192 292 E C 1.600 178.351 176.600 0.251 0.000 0.984 292 E CA 1.008 57.498 56.400 0.149 0.000 0.806 292 E CB -0.254 29.506 29.700 0.100 0.000 0.750 292 E HN 0.456 nan 8.360 nan 0.000 0.458 293 Y N 1.276 121.700 120.300 0.207 0.000 2.293 293 Y HA -0.130 4.416 4.550 -0.006 0.000 0.291 293 Y C 1.782 177.713 175.900 0.053 0.000 1.137 293 Y CA 1.107 59.353 58.100 0.243 0.000 1.202 293 Y CB 0.039 38.652 38.460 0.256 0.000 0.990 293 Y HN -0.048 nan 8.280 nan 0.000 0.537 294 L N 0.022 121.312 121.223 0.111 0.000 2.376 294 L HA -0.143 4.193 4.340 -0.005 0.000 0.219 294 L C 1.653 178.476 176.870 -0.080 0.000 1.133 294 L CA 1.109 55.948 54.840 -0.001 0.000 0.816 294 L CB -0.350 41.749 42.059 0.066 0.000 0.933 294 L HN 0.116 nan 8.230 nan 0.000 0.449 295 K N 0.253 120.618 120.400 -0.058 0.000 2.458 295 K HA 0.182 4.499 4.320 -0.005 0.000 0.194 295 K C 0.109 176.631 176.600 -0.130 0.000 1.024 295 K CA 0.092 56.340 56.287 -0.065 0.000 1.108 295 K CB 0.175 32.672 32.500 -0.006 0.000 0.846 295 K HN 0.253 nan 8.250 nan 0.000 0.518 296 L N 1.653 122.724 121.223 -0.255 0.000 2.289 296 L HA 0.274 4.610 4.340 -0.005 0.000 0.285 296 L C -0.461 176.209 176.870 -0.333 0.000 1.049 296 L CA -0.648 53.981 54.840 -0.351 0.000 0.804 296 L CB 0.905 42.593 42.059 -0.620 0.000 1.195 296 L HN 0.035 nan 8.230 nan 0.000 0.428 297 D N 0.701 120.946 120.400 -0.258 0.000 2.661 297 D HA 0.166 4.803 4.640 -0.005 0.000 0.228 297 D C 0.076 176.271 176.300 -0.174 0.000 1.210 297 D CA -0.484 53.386 54.000 -0.218 0.000 0.826 297 D CB 1.860 42.559 40.800 -0.168 0.000 1.542 297 D HN 0.335 nan 8.370 nan 0.000 0.447 298 D N 1.520 121.819 120.400 -0.168 0.000 2.104 298 D HA -0.015 4.622 4.640 -0.005 0.000 0.194 298 D C 1.968 178.278 176.300 0.016 0.000 0.994 298 D CA 1.780 55.743 54.000 -0.061 0.000 0.830 298 D CB -0.392 40.313 40.800 -0.158 0.000 0.959 298 D HN 0.587 nan 8.370 nan 0.000 0.452 299 G N 0.245 109.015 108.800 -0.050 0.000 2.448 299 G HA2 -0.167 3.790 3.960 -0.005 0.000 0.219 299 G HA3 -0.167 3.790 3.960 -0.005 0.000 0.219 299 G C 1.751 176.578 174.900 -0.121 0.000 1.127 299 G CA 0.534 45.600 45.100 -0.056 0.000 0.766 299 G HN 0.237 nan 8.290 nan 0.000 0.552 300 V N 0.581 120.403 119.914 -0.153 0.000 2.407 300 V HA 0.015 4.132 4.120 -0.005 0.000 0.245 300 V C 2.813 178.728 176.094 -0.298 0.000 1.041 300 V CA 0.956 63.115 62.300 -0.235 0.000 1.040 300 V CB -0.214 31.509 31.823 -0.167 0.000 0.671 300 V HN 0.330 nan 8.190 nan 0.000 0.455 301 L N -0.186 120.917 121.223 -0.201 0.000 2.141 301 L HA -0.129 4.208 4.340 -0.005 0.000 0.209 301 L C 2.626 179.050 176.870 -0.744 0.000 1.094 301 L CA 1.692 56.291 54.840 -0.401 0.000 0.763 301 L CB -0.580 41.348 42.059 -0.218 0.000 0.908 301 L HN 0.383 nan 8.230 nan 0.000 0.437 302 S N -0.830 114.742 115.700 -0.213 0.000 2.423 302 S HA -0.146 4.321 4.470 -0.005 0.000 0.231 302 S C 1.914 176.432 174.600 -0.136 0.000 1.014 302 S CA 1.704 59.921 58.200 0.029 0.000 0.965 302 S CB -0.107 63.206 63.200 0.188 0.000 0.785 302 S HN 0.414 nan 8.310 nan 0.000 0.495 303 T N 0.607 114.984 114.554 -0.296 0.000 2.857 303 T HA 0.001 4.348 4.350 -0.005 0.000 0.266 303 T C 1.207 175.657 174.700 -0.417 0.000 1.048 303 T CA 1.223 63.122 62.100 -0.335 0.000 1.139 303 T CB -0.366 68.244 68.868 -0.430 0.000 0.874 303 T HN 0.523 nan 8.240 nan 0.000 0.455 304 Y N 0.273 120.263 120.300 -0.517 0.000 2.314 304 Y HA 0.151 4.698 4.550 -0.005 0.000 0.293 304 Y C 1.892 177.185 175.900 -1.011 0.000 1.129 304 Y CA 0.129 57.782 58.100 -0.745 0.000 1.201 304 Y CB -0.842 37.044 38.460 -0.958 0.000 0.999 304 Y HN 0.284 nan 8.280 nan 0.000 0.541 305 F N -0.387 119.252 119.950 -0.518 0.000 2.293 305 F HA -0.186 4.338 4.527 -0.006 0.000 0.300 305 F C 2.428 178.191 175.800 -0.061 0.000 1.086 305 F CA 1.114 58.889 58.000 -0.376 0.000 1.375 305 F CB -0.638 38.225 39.000 -0.229 0.000 1.045 305 F HN 0.071 nan 8.300 nan 0.000 0.516 306 T N -2.799 111.819 114.554 0.107 0.000 2.995 306 T HA -0.140 4.207 4.350 -0.005 0.000 0.269 306 T C 1.448 176.241 174.700 0.154 0.000 1.091 306 T CA 0.758 62.935 62.100 0.129 0.000 1.128 306 T CB -0.234 68.678 68.868 0.074 0.000 0.891 306 T HN 0.119 nan 8.240 nan 0.000 0.492 307 Q N -0.758 119.142 119.800 0.167 0.000 2.320 307 Q HA 0.247 4.583 4.340 -0.005 0.000 0.201 307 Q C 0.339 176.661 176.000 0.536 0.000 0.910 307 Q CA 0.185 56.157 55.803 0.282 0.000 0.946 307 Q CB -0.037 28.866 28.738 0.275 0.000 1.062 307 Q HN 0.666 nan 8.270 nan 0.000 0.503 308 W N -0.399 120.987 121.300 0.143 0.000 3.127 308 W HA 0.204 4.861 4.660 -0.005 0.000 0.344 308 W C 1.033 177.610 176.519 0.097 0.000 1.151 308 W CA -0.101 57.324 57.345 0.132 0.000 1.765 308 W CB 0.190 29.764 29.460 0.191 0.000 1.085 308 W HN 0.197 nan 8.180 nan 0.000 0.596 309 M N -1.920 117.850 119.600 0.284 0.000 2.371 309 M HA 0.284 4.761 4.480 -0.005 0.000 0.246 309 M C -0.243 176.134 176.300 0.129 0.000 1.103 309 M CA 0.897 56.303 55.300 0.177 0.000 1.010 309 M CB -0.375 32.316 32.600 0.151 0.000 1.457 309 M HN -0.276 nan 8.290 nan 0.000 0.486 310 D N 1.512 121.995 120.400 0.138 0.000 2.360 310 D HA 0.188 4.825 4.640 -0.005 0.000 0.210 310 D C 0.378 176.719 176.300 0.069 0.000 1.047 310 D CA 0.210 54.268 54.000 0.097 0.000 0.854 310 D CB 0.659 41.521 40.800 0.103 0.000 0.936 310 D HN 0.142 nan 8.370 nan 0.000 0.514 311 V N 2.639 122.592 119.914 0.064 0.000 2.521 311 V HA 0.040 4.156 4.120 -0.005 0.000 0.286 311 V C -1.285 174.802 176.094 -0.012 0.000 1.034 311 V CA -0.839 61.460 62.300 -0.002 0.000 1.045 311 V CB 1.267 33.040 31.823 -0.084 0.000 0.974 311 V HN -0.037 nan 8.190 nan 0.000 0.480 312 P HA -0.104 nan 4.420 nan 0.000 0.231 312 P C 0.255 177.535 177.300 -0.033 0.000 1.154 312 P CA 0.902 63.990 63.100 -0.021 0.000 0.762 312 P CB 0.000 31.684 31.700 -0.027 0.000 0.790 313 D N -0.774 119.594 120.400 -0.053 0.000 2.277 313 D HA 0.046 4.683 4.640 -0.005 0.000 0.249 313 D C 1.214 177.497 176.300 -0.029 0.000 1.134 313 D CA 0.066 54.026 54.000 -0.065 0.000 0.863 313 D CB 1.216 41.944 40.800 -0.119 0.000 1.143 313 D HN -0.017 nan 8.370 nan 0.000 0.458 314 S N 4.010 119.704 115.700 -0.009 0.000 2.371 314 S HA -0.128 4.338 4.470 -0.005 0.000 0.224 314 S C 2.202 176.852 174.600 0.084 0.000 1.029 314 S CA 0.392 58.619 58.200 0.045 0.000 0.978 314 S CB -0.305 62.924 63.200 0.047 0.000 0.833 314 S HN 0.636 nan 8.310 nan 0.000 0.466 315 I N 1.681 122.275 120.570 0.040 0.000 2.099 315 I HA -0.178 3.989 4.170 -0.005 0.000 0.239 315 I C 2.600 178.725 176.117 0.013 0.000 1.066 315 I CA 1.500 62.831 61.300 0.051 0.000 1.324 315 I CB -0.503 37.415 38.000 -0.136 0.000 1.037 315 I HN 0.273 nan 8.210 nan 0.000 0.401 316 L N 0.407 121.599 121.223 -0.051 0.000 2.046 316 L HA -0.153 4.184 4.340 -0.005 0.000 0.208 316 L C 2.719 179.627 176.870 0.064 0.000 1.077 316 L CA 1.611 56.437 54.840 -0.023 0.000 0.747 316 L CB -1.239 40.740 42.059 -0.134 0.000 0.896 316 L HN 0.363 nan 8.230 nan 0.000 0.432 317 G N -0.201 108.634 108.800 0.059 0.000 2.476 317 G HA2 -0.371 3.586 3.960 -0.005 0.000 0.218 317 G HA3 -0.371 3.586 3.960 -0.005 0.000 0.218 317 G C 1.232 176.197 174.900 0.108 0.000 1.164 317 G CA 1.259 46.417 45.100 0.098 0.000 0.768 317 G HN 0.347 nan 8.290 nan 0.000 0.560 318 D N 0.180 120.649 120.400 0.114 0.000 2.117 318 D HA -0.018 4.619 4.640 -0.005 0.000 0.198 318 D C 2.662 179.010 176.300 0.080 0.000 0.982 318 D CA 0.504 54.575 54.000 0.117 0.000 0.828 318 D CB -0.296 40.616 40.800 0.186 0.000 0.967 318 D HN 0.309 nan 8.370 nan 0.000 0.464 319 L N 0.050 121.303 121.223 0.050 0.000 2.093 319 L HA -0.071 4.266 4.340 -0.005 0.000 0.208 319 L C 2.572 179.441 176.870 -0.003 0.000 1.085 319 L CA 1.034 55.857 54.840 -0.029 0.000 0.755 319 L CB -0.501 41.497 42.059 -0.101 0.000 0.904 319 L HN 0.039 nan 8.230 nan 0.000 0.435 320 A N 0.206 123.062 122.820 0.060 0.000 1.933 320 A HA -0.206 4.111 4.320 -0.005 0.000 0.218 320 A C 2.333 179.982 177.584 0.110 0.000 1.175 320 A CA 1.576 53.667 52.037 0.090 0.000 0.628 320 A CB -0.264 18.889 19.000 0.255 0.000 0.814 320 A HN 0.334 nan 8.150 nan 0.000 0.444 321 K N -0.577 119.882 120.400 0.099 0.000 2.001 321 K HA -0.072 4.245 4.320 -0.005 0.000 0.208 321 K C 2.134 178.767 176.600 0.056 0.000 1.048 321 K CA 1.322 57.661 56.287 0.086 0.000 0.932 321 K CB -0.222 32.322 32.500 0.072 0.000 0.715 321 K HN 0.354 nan 8.250 nan 0.000 0.437 322 R N -0.121 120.397 120.500 0.029 0.000 2.249 322 R HA -0.134 4.202 4.340 -0.005 0.000 0.230 322 R C 2.030 178.304 176.300 -0.043 0.000 1.121 322 R CA 1.035 57.127 56.100 -0.013 0.000 0.997 322 R CB -0.237 30.044 30.300 -0.031 0.000 0.867 322 R HN 0.204 nan 8.270 nan 0.000 0.465 323 F N 0.667 120.499 119.950 -0.196 0.000 2.179 323 F HA 0.018 4.542 4.527 -0.005 0.000 0.292 323 F C 1.754 177.432 175.800 -0.202 0.000 1.089 323 F CA 1.034 58.841 58.000 -0.321 0.000 1.295 323 F CB 0.057 38.761 39.000 -0.493 0.000 1.041 323 F HN -0.159 nan 8.300 nan 0.000 0.487 324 L N -0.393 120.860 121.223 0.048 0.000 2.179 324 L HA -0.152 4.185 4.340 -0.005 0.000 0.208 324 L C 2.240 179.131 176.870 0.035 0.000 1.096 324 L CA 0.519 55.405 54.840 0.077 0.000 0.779 324 L CB -0.560 41.597 42.059 0.163 0.000 0.922 324 L HN 0.160 nan 8.230 nan 0.000 0.443 325 M N -0.107 119.500 119.600 0.013 0.000 2.460 325 M HA -0.069 4.407 4.480 -0.005 0.000 0.263 325 M C 0.488 176.781 176.300 -0.012 0.000 1.071 325 M CA 0.891 56.196 55.300 0.009 0.000 1.096 325 M CB -0.704 31.900 32.600 0.007 0.000 1.408 325 M HN 0.228 nan 8.290 nan 0.000 0.463 326 R N 0.913 121.378 120.500 -0.058 0.000 3.261 326 R HA -0.156 4.181 4.340 -0.005 0.000 0.257 326 R C -0.832 175.423 176.300 -0.075 0.000 1.014 326 R CA 0.472 56.536 56.100 -0.060 0.000 0.681 326 R CB -2.244 28.090 30.300 0.057 0.000 1.155 326 R HN 0.387 nan 8.270 nan 0.000 0.424 327 K N 0.697 121.039 120.400 -0.097 0.000 2.604 327 K HA 0.352 4.669 4.320 -0.005 0.000 0.247 327 K C -2.267 174.272 176.600 -0.102 0.000 0.956 327 K CA -1.656 54.584 56.287 -0.078 0.000 0.896 327 K CB 2.589 35.061 32.500 -0.046 0.000 1.131 327 K HN -0.072 nan 8.250 nan 0.000 0.440 328 P HA 0.292 nan 4.420 nan 0.000 0.284 328 P C -0.494 176.735 177.300 -0.119 0.000 1.292 328 P CA -0.718 62.305 63.100 -0.128 0.000 0.800 328 P CB 0.962 32.589 31.700 -0.122 0.000 1.188 329 L N 0.196 121.333 121.223 -0.142 0.000 2.371 329 L HA 0.286 4.622 4.340 -0.005 0.000 0.272 329 L C 1.214 177.960 176.870 -0.205 0.000 1.124 329 L CA -0.392 54.349 54.840 -0.165 0.000 0.816 329 L CB 0.014 41.971 42.059 -0.169 0.000 1.129 329 L HN 0.298 nan 8.230 nan 0.000 0.448 330 K N 1.230 121.397 120.400 -0.389 0.000 2.117 330 K HA 0.448 4.765 4.320 -0.005 0.000 0.240 330 K C -0.063 176.036 176.600 -0.835 0.000 1.031 330 K CA -0.386 55.599 56.287 -0.504 0.000 0.909 330 K CB 1.287 33.545 32.500 -0.403 0.000 1.097 330 K HN 0.781 nan 8.250 nan 0.000 0.492 331 S N -1.063 114.325 115.700 -0.521 0.000 2.651 331 S HA 0.813 5.279 4.470 -0.005 0.000 0.279 331 S C -1.399 173.271 174.600 0.117 0.000 1.148 331 S CA -1.101 56.900 58.200 -0.331 0.000 0.837 331 S CB 1.972 64.926 63.200 -0.410 0.000 1.138 331 S HN 0.673 nan 8.310 nan 0.000 0.478 332 A N 0.584 123.570 122.820 0.275 0.000 2.498 332 A HA 0.842 5.159 4.320 -0.005 0.000 0.298 332 A C -0.462 177.280 177.584 0.264 0.000 1.075 332 A CA -0.805 51.421 52.037 0.313 0.000 0.714 332 A CB 1.473 20.713 19.000 0.400 0.000 1.299 332 A HN 0.803 nan 8.150 nan 0.000 0.407 333 T N 1.699 116.373 114.554 0.201 0.000 2.867 333 T HA 0.686 5.032 4.350 -0.005 0.000 0.282 333 T C -0.826 174.028 174.700 0.256 0.000 1.000 333 T CA 0.094 62.289 62.100 0.159 0.000 1.042 333 T CB 0.190 69.091 68.868 0.054 0.000 0.973 333 T HN 0.958 nan 8.240 nan 0.000 0.465 334 F N -0.841 119.109 119.950 0.000 0.000 2.604 334 F HA 0.515 5.038 4.527 -0.005 0.000 0.316 334 F C 0.792 176.587 175.800 -0.009 0.000 1.136 334 F CA -1.079 56.911 58.000 -0.016 0.000 0.989 334 F CB 0.651 39.623 39.000 -0.046 0.000 1.258 334 F HN 0.544 nan 8.300 nan 0.000 0.451 335 T N -1.160 113.366 114.554 -0.046 0.000 2.837 335 T HA 0.082 4.429 4.350 -0.005 0.000 0.248 335 T C 0.486 175.158 174.700 -0.046 0.000 1.033 335 T CA 0.518 62.552 62.100 -0.110 0.000 1.150 335 T CB -0.433 68.408 68.868 -0.046 0.000 0.865 335 T HN 0.472 nan 8.240 nan 0.000 0.425 336 N N 2.706 121.442 118.700 0.059 0.000 2.406 336 N HA 0.170 4.907 4.740 -0.005 0.000 0.269 336 N C 0.589 176.206 175.510 0.178 0.000 1.210 336 N CA 0.055 53.155 53.050 0.083 0.000 0.966 336 N CB 0.620 39.144 38.487 0.062 0.000 1.293 336 N HN 0.584 nan 8.380 nan 0.000 0.491 337 E N 1.230 121.523 120.200 0.156 0.000 2.427 337 E HA -0.135 4.212 4.350 -0.005 0.000 0.196 337 E C 1.071 177.753 176.600 0.136 0.000 1.028 337 E CA 0.598 57.145 56.400 0.245 0.000 0.864 337 E CB 0.212 30.026 29.700 0.190 0.000 0.813 337 E HN 0.624 nan 8.360 nan 0.000 0.514 338 K N 0.274 120.724 120.400 0.083 0.000 2.400 338 K HA 0.050 4.367 4.320 -0.005 0.000 0.194 338 K C 1.340 177.960 176.600 0.033 0.000 1.033 338 K CA 0.647 56.964 56.287 0.049 0.000 1.021 338 K CB 0.429 32.949 32.500 0.033 0.000 0.808 338 K HN -0.084 nan 8.250 nan 0.000 0.505 339 E N 0.926 121.149 120.200 0.040 0.000 2.485 339 E HA 0.008 4.355 4.350 -0.005 0.000 0.213 339 E C 1.717 178.309 176.600 -0.014 0.000 0.923 339 E CA 0.684 57.091 56.400 0.012 0.000 1.054 339 E CB 0.893 30.601 29.700 0.013 0.000 1.077 339 E HN 0.391 nan 8.360 nan 0.000 0.509 340 S N 1.005 116.705 115.700 -0.001 0.000 2.436 340 S HA 0.040 4.507 4.470 -0.005 0.000 0.228 340 S C 2.256 176.760 174.600 -0.161 0.000 1.014 340 S CA 0.740 58.869 58.200 -0.119 0.000 0.950 340 S CB -0.060 63.025 63.200 -0.192 0.000 0.784 340 S HN 0.174 nan 8.310 nan 0.000 0.504 341 A N 2.461 125.237 122.820 -0.073 0.000 1.954 341 A HA -0.083 4.233 4.320 -0.005 0.000 0.222 341 A C 2.546 180.085 177.584 -0.074 0.000 1.199 341 A CA 2.395 54.398 52.037 -0.057 0.000 0.657 341 A CB -1.627 17.366 19.000 -0.011 0.000 0.823 341 A HN 0.985 nan 8.150 nan 0.000 0.463 342 A N -1.750 121.026 122.820 -0.075 0.000 1.930 342 A HA -0.016 4.301 4.320 -0.005 0.000 0.217 342 A C 2.307 179.826 177.584 -0.108 0.000 1.175 342 A CA 2.217 54.210 52.037 -0.073 0.000 0.627 342 A CB -1.039 17.920 19.000 -0.069 0.000 0.815 342 A HN 0.477 nan 8.150 nan 0.000 0.443 343 T N 0.273 114.724 114.554 -0.172 0.000 2.809 343 T HA -0.005 4.342 4.350 -0.005 0.000 0.260 343 T C 1.824 176.348 174.700 -0.293 0.000 1.039 343 T CA 1.237 63.183 62.100 -0.256 0.000 1.141 343 T CB -0.385 68.296 68.868 -0.311 0.000 0.869 343 T HN 0.395 nan 8.240 nan 0.000 0.437 344 I N 1.764 122.125 120.570 -0.350 0.000 2.118 344 I HA -0.275 3.892 4.170 -0.005 0.000 0.241 344 I C 3.001 179.042 176.117 -0.126 0.000 1.070 344 I CA 1.453 62.528 61.300 -0.375 0.000 1.327 344 I CB -0.619 37.197 38.000 -0.305 0.000 1.034 344 I HN 0.210 nan 8.210 nan 0.000 0.405 345 A N 0.095 122.882 122.820 -0.055 0.000 1.883 345 A HA -0.311 4.005 4.320 -0.005 0.000 0.217 345 A C 2.315 179.912 177.584 0.022 0.000 1.186 345 A CA 1.918 53.960 52.037 0.008 0.000 0.624 345 A CB -1.219 17.791 19.000 0.015 0.000 0.822 345 A HN 0.559 nan 8.150 nan 0.000 0.444 346 Y N 0.467 120.695 120.300 -0.121 0.000 2.224 346 Y HA -0.139 4.408 4.550 -0.005 0.000 0.289 346 Y C 1.909 177.742 175.900 -0.112 0.000 1.146 346 Y CA 1.826 59.850 58.100 -0.127 0.000 1.182 346 Y CB -0.196 38.148 38.460 -0.192 0.000 0.983 346 Y HN 0.229 nan 8.280 nan 0.000 0.524 347 L N -0.523 120.645 121.223 -0.091 0.000 2.156 347 L HA -0.135 4.202 4.340 -0.005 0.000 0.208 347 L C 2.420 179.361 176.870 0.118 0.000 1.095 347 L CA 1.067 55.913 54.840 0.009 0.000 0.770 347 L CB -0.419 41.604 42.059 -0.060 0.000 0.914 347 L HN 0.105 nan 8.230 nan 0.000 0.439 348 R N 0.030 120.582 120.500 0.087 0.000 2.153 348 R HA -0.091 4.245 4.340 -0.005 0.000 0.218 348 R C 1.995 178.292 176.300 -0.005 0.000 1.072 348 R CA 0.833 56.991 56.100 0.096 0.000 0.990 348 R CB -0.041 30.332 30.300 0.121 0.000 0.889 348 R HN 0.455 nan 8.270 nan 0.000 0.452 349 E N 0.644 120.798 120.200 -0.076 0.000 2.152 349 E HA -0.098 4.249 4.350 -0.005 0.000 0.192 349 E C 1.945 178.446 176.600 -0.165 0.000 0.983 349 E CA 0.688 57.019 56.400 -0.115 0.000 0.818 349 E CB 0.061 29.677 29.700 -0.141 0.000 0.758 349 E HN 0.270 nan 8.360 nan 0.000 0.467 350 L N 0.723 121.807 121.223 -0.231 0.000 2.056 350 L HA -0.157 4.180 4.340 -0.005 0.000 0.207 350 L C 2.391 179.124 176.870 -0.227 0.000 1.078 350 L CA 0.944 55.644 54.840 -0.234 0.000 0.749 350 L CB -0.314 41.623 42.059 -0.205 0.000 0.901 350 L HN 0.161 nan 8.230 nan 0.000 0.433 351 I N -0.365 120.071 120.570 -0.223 0.000 2.315 351 I HA -0.264 3.903 4.170 -0.005 0.000 0.248 351 I C 2.575 178.623 176.117 -0.116 0.000 1.117 351 I CA 1.179 62.348 61.300 -0.219 0.000 1.404 351 I CB -0.285 37.620 38.000 -0.158 0.000 1.071 351 I HN 0.333 nan 8.210 nan 0.000 0.419 352 E N 1.738 121.890 120.200 -0.081 0.000 2.110 352 E HA -0.237 4.110 4.350 -0.005 0.000 0.193 352 E C 2.024 178.571 176.600 -0.088 0.000 0.988 352 E CA 1.217 57.582 56.400 -0.058 0.000 0.804 352 E CB 0.124 29.804 29.700 -0.033 0.000 0.745 352 E HN 0.402 nan 8.360 nan 0.000 0.458 353 K N -0.090 120.251 120.400 -0.098 0.000 2.283 353 K HA -0.059 4.258 4.320 -0.005 0.000 0.202 353 K C 1.902 178.447 176.600 -0.091 0.000 1.048 353 K CA 0.796 57.030 56.287 -0.089 0.000 0.948 353 K CB 0.268 32.718 32.500 -0.083 0.000 0.742 353 K HN 0.072 nan 8.250 nan 0.000 0.458 354 V N -0.112 119.739 119.914 -0.106 0.000 2.871 354 V HA -0.022 4.094 4.120 -0.005 0.000 0.256 354 V C 1.382 177.393 176.094 -0.138 0.000 1.082 354 V CA 1.490 63.746 62.300 -0.074 0.000 1.105 354 V CB 0.034 31.809 31.823 -0.079 0.000 0.713 354 V HN 0.623 nan 8.190 nan 0.000 0.473 355 G N -0.691 107.961 108.800 -0.246 0.000 2.164 355 G HA2 -0.160 3.797 3.960 -0.005 0.000 0.154 355 G HA3 -0.160 3.797 3.960 -0.005 0.000 0.154 355 G C -0.277 174.081 174.900 -0.904 0.000 1.014 355 G CA -0.539 44.241 45.100 -0.532 0.000 0.683 355 G HN 0.347 nan 8.290 nan 0.000 0.500 356 F N 0.930 120.755 119.950 -0.208 0.000 2.539 356 F HA 0.492 5.016 4.527 -0.005 0.000 0.328 356 F C 0.257 175.954 175.800 -0.171 0.000 1.148 356 F CA -1.388 56.408 58.000 -0.340 0.000 0.940 356 F CB 1.553 40.108 39.000 -0.741 0.000 1.194 356 F HN -0.045 nan 8.300 nan 0.000 0.438 357 N N 5.745 124.544 118.700 0.164 0.000 2.315 357 N HA -0.039 4.698 4.740 -0.005 0.000 0.270 357 N C -1.683 174.044 175.510 0.362 0.000 1.329 357 N CA -0.879 52.345 53.050 0.290 0.000 0.860 357 N CB 0.783 39.527 38.487 0.429 0.000 1.095 357 N HN 0.259 nan 8.380 nan 0.000 0.487 358 P HA -0.010 nan 4.420 nan 0.000 0.258 358 P C -0.025 177.350 177.300 0.125 0.000 1.319 358 P CA 0.846 64.043 63.100 0.161 0.000 0.785 358 P CB 0.176 31.935 31.700 0.098 0.000 1.252 359 K N -1.801 118.670 120.400 0.118 0.000 2.425 359 K HA 0.142 4.459 4.320 -0.005 0.000 0.201 359 K C 0.712 177.205 176.600 -0.178 0.000 1.128 359 K CA 0.357 56.585 56.287 -0.099 0.000 1.000 359 K CB 0.441 32.779 32.500 -0.269 0.000 0.961 359 K HN 0.142 nan 8.250 nan 0.000 0.555 360 Y N -1.527 118.912 120.300 0.232 0.000 2.481 360 Y HA 0.183 4.729 4.550 -0.005 0.000 0.247 360 Y C 0.419 176.156 175.900 -0.271 0.000 1.151 360 Y CA -0.094 58.117 58.100 0.185 0.000 1.238 360 Y CB 0.642 39.160 38.460 0.097 0.000 1.179 360 Y HN -0.014 nan 8.280 nan 0.000 0.524 361 Y N -1.085 119.242 120.300 0.045 0.000 2.672 361 Y HA 0.347 4.894 4.550 -0.005 0.000 0.252 361 Y C -0.024 175.804 175.900 -0.119 0.000 1.132 361 Y CA -0.388 57.670 58.100 -0.070 0.000 1.228 361 Y CB 1.115 39.584 38.460 0.015 0.000 1.310 361 Y HN -0.266 nan 8.280 nan 0.000 0.549 362 T N 0.682 115.218 114.554 -0.029 0.000 3.105 362 T HA 0.828 5.174 4.350 -0.005 0.000 0.321 362 T C -0.872 173.782 174.700 -0.077 0.000 1.135 362 T CA -0.613 61.439 62.100 -0.081 0.000 1.053 362 T CB 1.725 70.596 68.868 0.005 0.000 1.133 362 T HN 0.107 nan 8.240 nan 0.000 0.463 363 A N 2.588 125.348 122.820 -0.100 0.000 2.588 363 A HA 0.953 5.270 4.320 -0.005 0.000 0.290 363 A C -1.907 175.783 177.584 0.176 0.000 1.136 363 A CA -0.809 51.252 52.037 0.039 0.000 0.681 363 A CB 1.244 20.253 19.000 0.014 0.000 1.282 363 A HN 0.774 nan 8.150 nan 0.000 0.421 364 I N 1.337 122.046 120.570 0.232 0.000 2.499 364 I HA 0.357 4.524 4.170 -0.005 0.000 0.288 364 I C -0.785 175.496 176.117 0.274 0.000 1.048 364 I CA -0.725 60.774 61.300 0.333 0.000 1.062 364 I CB 2.194 40.398 38.000 0.339 0.000 1.238 364 I HN 0.609 nan 8.210 nan 0.000 0.426 365 N N 2.542 121.443 118.700 0.334 0.000 2.813 365 N HA 0.591 5.328 4.740 -0.005 0.000 0.320 365 N C -0.377 175.186 175.510 0.088 0.000 1.315 365 N CA -0.093 53.078 53.050 0.202 0.000 0.871 365 N CB 1.172 39.825 38.487 0.276 0.000 1.241 365 N HN 0.844 nan 8.380 nan 0.000 0.602 371 P HA 0.179 nan 4.420 nan 0.000 0.276 371 P C -1.604 175.772 177.300 0.126 0.000 1.261 371 P CA -0.173 62.940 63.100 0.022 0.000 0.800 371 P CB 0.805 32.525 31.700 0.033 0.000 1.066 372 Y N 0.689 121.009 120.300 0.033 0.000 2.353 372 Y HA 0.283 4.831 4.550 -0.004 0.000 0.340 372 Y C 0.485 176.423 175.900 0.064 0.000 0.972 372 Y CA 0.002 58.140 58.100 0.064 0.000 1.157 372 Y CB 0.974 39.474 38.460 0.066 0.000 1.157 372 Y HN 0.364 nan 8.280 nan 0.000 0.495 373 D N 3.987 124.088 120.400 -0.498 0.000 3.050 373 D HA 0.023 4.660 4.640 -0.005 0.000 0.281 373 D C -0.118 175.892 176.300 -0.484 0.000 1.246 373 D CA 0.165 53.937 54.000 -0.380 0.000 1.073 373 D CB -0.175 40.559 40.800 -0.110 0.000 1.382 373 D HN 0.362 nan 8.370 nan 0.000 0.433 386 I N 0.264 121.079 120.570 0.408 0.000 2.827 386 I HA 0.382 4.549 4.170 -0.005 0.000 0.298 386 I C -1.694 174.635 176.117 0.354 0.000 1.235 386 I CA -0.414 61.158 61.300 0.454 0.000 1.021 386 I CB 2.430 40.644 38.000 0.357 0.000 1.259 386 I HN 0.716 nan 8.210 nan 0.000 0.427 387 E N 6.843 127.250 120.200 0.344 0.000 2.141 387 E HA 0.496 4.842 4.350 -0.005 0.000 0.259 387 E C -1.661 175.006 176.600 0.111 0.000 0.883 387 E CA -0.514 55.942 56.400 0.093 0.000 0.744 387 E CB 1.179 30.653 29.700 -0.377 0.000 1.150 387 E HN 0.469 nan 8.360 nan 0.000 0.420 388 L N 4.170 125.480 121.223 0.143 0.000 2.344 388 L HA 0.573 4.910 4.340 -0.005 0.000 0.272 388 L C 0.001 176.911 176.870 0.067 0.000 1.035 388 L CA -0.816 54.063 54.840 0.065 0.000 0.807 388 L CB 1.445 43.500 42.059 -0.007 0.000 1.237 388 L HN 0.489 nan 8.230 nan 0.000 0.442 389 M N 2.070 121.661 119.600 -0.015 0.000 2.465 389 M HA 0.407 4.884 4.480 -0.005 0.000 0.316 389 M C -0.884 175.358 176.300 -0.096 0.000 1.121 389 M CA -0.391 54.896 55.300 -0.021 0.000 0.934 389 M CB 2.322 34.904 32.600 -0.030 0.000 1.692 389 M HN 0.466 nan 8.290 nan 0.000 0.444 390 Q N 2.840 122.576 119.800 -0.107 0.000 2.333 390 Q HA 0.441 4.778 4.340 -0.005 0.000 0.268 390 Q C -1.231 174.713 176.000 -0.093 0.000 1.007 390 Q CA -0.545 55.171 55.803 -0.144 0.000 0.810 390 Q CB 1.995 30.604 28.738 -0.215 0.000 1.264 390 Q HN 0.644 nan 8.270 nan 0.000 0.452 391 K N 1.553 121.904 120.400 -0.080 0.000 2.760 391 K HA 0.218 4.534 4.320 -0.005 0.000 0.285 391 K C -0.601 175.969 176.600 -0.050 0.000 1.016 391 K CA -0.796 55.459 56.287 -0.053 0.000 1.087 391 K CB 0.396 32.870 32.500 -0.044 0.000 1.427 391 K HN 0.553 nan 8.250 nan 0.000 0.524 392 D N 0.908 121.289 120.400 -0.033 0.000 2.597 392 D HA 0.137 4.774 4.640 -0.005 0.000 0.228 392 D C 0.703 176.986 176.300 -0.028 0.000 1.120 392 D CA 0.674 54.659 54.000 -0.025 0.000 1.083 392 D CB -0.111 40.681 40.800 -0.013 0.000 1.116 392 D HN 0.776 nan 8.370 nan 0.000 0.487 393 G N 0.793 109.569 108.800 -0.041 0.000 2.882 393 G HA2 -0.242 3.715 3.960 -0.005 0.000 0.198 393 G HA3 -0.242 3.715 3.960 -0.005 0.000 0.198 393 G C 0.558 175.423 174.900 -0.057 0.000 1.977 393 G CA 0.025 45.101 45.100 -0.039 0.000 1.541 393 G HN 0.571 nan 8.290 nan 0.000 0.567 394 S N 1.094 116.760 115.700 -0.055 0.000 2.626 394 S HA 0.728 5.194 4.470 -0.005 0.000 0.257 394 S C 0.134 174.671 174.600 -0.105 0.000 1.288 394 S CA -0.098 58.063 58.200 -0.065 0.000 0.980 394 S CB 1.194 64.367 63.200 -0.046 0.000 0.975 394 S HN 0.903 nan 8.310 nan 0.000 0.577 395 L N 0.526 121.684 121.223 -0.108 0.000 2.346 395 L HA 0.747 5.084 4.340 -0.005 0.000 0.274 395 L C -1.149 175.667 176.870 -0.091 0.000 1.007 395 L CA -0.935 53.819 54.840 -0.144 0.000 0.818 395 L CB 2.028 43.975 42.059 -0.187 0.000 1.284 395 L HN 0.485 nan 8.230 nan 0.000 0.424 396 V N 1.538 121.401 119.914 -0.085 0.000 2.733 396 V HA 0.285 4.401 4.120 -0.005 0.000 0.306 396 V C -0.275 175.793 176.094 -0.043 0.000 1.084 396 V CA -0.739 61.527 62.300 -0.058 0.000 0.905 396 V CB 2.222 34.015 31.823 -0.051 0.000 1.010 396 V HN 0.681 nan 8.190 nan 0.000 0.424 397 E N 2.509 122.689 120.200 -0.034 0.000 2.373 397 E HA 0.095 4.442 4.350 -0.005 0.000 0.267 397 E C 0.686 177.296 176.600 0.016 0.000 1.032 397 E CA -0.311 56.087 56.400 -0.004 0.000 0.889 397 E CB 1.562 31.237 29.700 -0.042 0.000 0.984 397 E HN 0.622 nan 8.360 nan 0.000 0.425 398 L N 5.475 126.737 121.223 0.064 0.000 1.990 398 L HA -0.185 4.151 4.340 -0.005 0.000 0.213 398 L C 2.066 178.978 176.870 0.070 0.000 1.072 398 L CA 2.858 57.724 54.840 0.044 0.000 0.755 398 L CB -0.888 41.169 42.059 -0.003 0.000 0.889 398 L HN 0.681 nan 8.230 nan 0.000 0.432 399 A N -2.305 120.603 122.820 0.145 0.000 2.172 399 A HA -0.104 4.212 4.320 -0.005 0.000 0.216 399 A C 2.123 179.715 177.584 0.013 0.000 1.154 399 A CA 1.694 53.780 52.037 0.081 0.000 0.701 399 A CB -0.910 18.123 19.000 0.055 0.000 0.789 399 A HN 0.552 nan 8.150 nan 0.000 0.465 400 T N -1.129 113.423 114.554 -0.003 0.000 2.942 400 T HA 0.002 4.349 4.350 -0.005 0.000 0.265 400 T C 1.589 176.278 174.700 -0.018 0.000 1.062 400 T CA 1.586 63.673 62.100 -0.021 0.000 1.139 400 T CB 0.051 68.899 68.868 -0.033 0.000 0.883 400 T HN 0.199 nan 8.240 nan 0.000 0.468 401 V N 0.021 119.923 119.914 -0.019 0.000 3.379 401 V HA 0.242 4.359 4.120 -0.005 0.000 0.249 401 V C 1.017 177.095 176.094 -0.027 0.000 1.184 401 V CA 0.146 62.430 62.300 -0.027 0.000 1.106 401 V CB 0.610 32.408 31.823 -0.042 0.000 0.826 401 V HN 0.274 nan 8.190 nan 0.000 0.465 402 S N 1.081 116.767 115.700 -0.023 0.000 2.404 402 S HA 0.327 4.794 4.470 -0.005 0.000 0.309 402 S C -1.497 173.106 174.600 0.005 0.000 1.076 402 S CA -1.319 56.870 58.200 -0.017 0.000 1.095 402 S CB 1.326 64.507 63.200 -0.032 0.000 0.972 402 S HN 0.133 nan 8.310 nan 0.000 0.484 403 P HA -0.073 nan 4.420 nan 0.000 0.220 403 P C 1.407 178.712 177.300 0.008 0.000 1.148 403 P CA 0.323 63.429 63.100 0.009 0.000 0.803 403 P CB 0.141 31.848 31.700 0.012 0.000 0.782 404 L N -0.570 120.660 121.223 0.012 0.000 2.005 404 L HA -0.101 4.236 4.340 -0.005 0.000 0.207 404 L C 2.142 179.015 176.870 0.006 0.000 1.072 404 L CA 1.863 56.706 54.840 0.004 0.000 0.744 404 L CB -1.203 40.863 42.059 0.012 0.000 0.895 404 L HN -0.208 nan 8.230 nan 0.000 0.433 405 V N 0.429 120.358 119.914 0.025 0.000 2.343 405 V HA -0.282 3.834 4.120 -0.005 0.000 0.247 405 V C 2.850 178.988 176.094 0.073 0.000 1.051 405 V CA 1.654 63.992 62.300 0.065 0.000 1.036 405 V CB -1.464 30.413 31.823 0.092 0.000 0.654 405 V HN 0.619 nan 8.190 nan 0.000 0.451 406 A N -0.047 122.800 122.820 0.044 0.000 1.978 406 A HA -0.123 4.193 4.320 -0.005 0.000 0.220 406 A C 2.372 179.962 177.584 0.010 0.000 1.170 406 A CA 2.067 54.117 52.037 0.022 0.000 0.636 406 A CB -0.663 18.341 19.000 0.007 0.000 0.810 406 A HN 0.589 nan 8.150 nan 0.000 0.448 407 A N -0.677 122.146 122.820 0.004 0.000 2.014 407 A HA 0.143 4.460 4.320 -0.005 0.000 0.218 407 A C 1.826 179.405 177.584 -0.008 0.000 1.163 407 A CA 1.061 53.093 52.037 -0.007 0.000 0.652 407 A CB -0.385 18.603 19.000 -0.019 0.000 0.808 407 A HN 0.447 nan 8.150 nan 0.000 0.449 408 L N -0.787 120.436 121.223 -0.000 0.000 2.627 408 L HA 0.106 4.442 4.340 -0.005 0.000 0.232 408 L C 2.368 179.265 176.870 0.046 0.000 1.150 408 L CA 0.297 55.144 54.840 0.011 0.000 0.917 408 L CB -0.117 41.944 42.059 0.005 0.000 1.104 408 L HN 0.447 nan 8.230 nan 0.000 0.445 409 A N -0.085 122.752 122.820 0.028 0.000 1.871 409 A HA 0.175 4.492 4.320 -0.005 0.000 0.211 409 A C 1.753 179.342 177.584 0.008 0.000 1.207 409 A CA 1.057 53.100 52.037 0.009 0.000 0.620 409 A CB -0.326 18.657 19.000 -0.028 0.000 0.860 409 A HN 0.328 nan 8.150 nan 0.000 0.450 410 G N -1.362 107.441 108.800 0.006 0.000 4.433 410 G HA2 0.444 4.401 3.960 -0.005 0.000 0.304 410 G HA3 0.444 4.401 3.960 -0.005 0.000 0.304 410 G C 0.403 175.311 174.900 0.012 0.000 1.254 410 G CA -0.101 45.003 45.100 0.008 0.000 0.999 410 G HN 0.222 nan 8.290 nan 0.000 0.576 411 Q N -0.207 119.607 119.800 0.022 0.000 2.384 411 Q HA 0.029 4.366 4.340 -0.005 0.000 0.264 411 Q C 1.567 177.596 176.000 0.048 0.000 0.825 411 Q CA 0.392 56.211 55.803 0.027 0.000 0.984 411 Q CB 0.603 29.352 28.738 0.018 0.000 1.183 411 Q HN 0.471 nan 8.270 nan 0.000 0.537 412 S N 1.207 116.949 115.700 0.070 0.000 3.324 412 S HA 0.249 4.715 4.470 -0.005 0.000 0.229 412 S C 0.374 175.003 174.600 0.048 0.000 1.417 412 S CA -0.270 57.988 58.200 0.096 0.000 1.211 412 S CB -0.208 63.089 63.200 0.162 0.000 1.157 412 S HN 0.136 nan 8.310 nan 0.000 0.491 413 Q N 0.767 120.582 119.800 0.024 0.000 2.233 413 Q HA 0.365 4.701 4.340 -0.005 0.000 0.340 413 Q C 0.610 176.600 176.000 -0.018 0.000 0.899 413 Q CA -0.401 55.403 55.803 0.001 0.000 1.139 413 Q CB 0.913 29.653 28.738 0.002 0.000 1.273 413 Q HN 0.704 nan 8.270 nan 0.000 0.431 414 G N 0.385 109.172 108.800 -0.023 0.000 4.773 414 G HA2 0.079 4.036 3.960 -0.005 0.000 0.269 414 G HA3 0.079 4.036 3.960 -0.005 0.000 0.269 414 G C -0.731 174.124 174.900 -0.075 0.000 0.992 414 G CA -0.513 44.558 45.100 -0.047 0.000 0.775 414 G HN 0.086 nan 8.290 nan 0.000 0.471 415 D N 1.878 122.221 120.400 -0.094 0.000 2.417 415 D HA 0.354 4.991 4.640 -0.005 0.000 0.250 415 D C 0.117 176.320 176.300 -0.162 0.000 1.166 415 D CA 0.838 54.761 54.000 -0.128 0.000 0.881 415 D CB 1.167 41.847 40.800 -0.200 0.000 1.164 415 D HN 0.142 nan 8.370 nan 0.000 0.467 416 E N 2.435 122.532 120.200 -0.172 0.000 2.290 416 E HA 0.478 4.824 4.350 -0.005 0.000 0.274 416 E C -0.387 176.093 176.600 -0.201 0.000 0.889 416 E CA -0.807 55.425 56.400 -0.280 0.000 0.760 416 E CB 2.339 31.798 29.700 -0.402 0.000 1.206 416 E HN 0.206 nan 8.360 nan 0.000 0.419 417 R N 1.665 122.064 120.500 -0.169 0.000 2.594 417 R HA 0.437 4.773 4.340 -0.005 0.000 0.265 417 R C -1.461 174.850 176.300 0.018 0.000 1.070 417 R CA -0.735 55.285 56.100 -0.134 0.000 0.909 417 R CB 1.556 31.668 30.300 -0.313 0.000 1.243 417 R HN 0.562 nan 8.270 nan 0.000 0.455 418 F N 2.847 122.716 119.950 -0.134 0.000 2.518 418 F HA 0.524 5.048 4.527 -0.005 0.000 0.323 418 F C -1.265 174.416 175.800 -0.199 0.000 1.129 418 F CA -0.714 57.276 58.000 -0.017 0.000 0.920 418 F CB 1.055 40.130 39.000 0.124 0.000 1.160 418 F HN 0.411 nan 8.300 nan 0.000 0.440 419 Y N 6.524 126.507 120.300 -0.529 0.000 2.361 419 Y HA 0.623 5.170 4.550 -0.006 0.000 0.332 419 Y C -0.578 175.074 175.900 -0.414 0.000 1.101 419 Y CA -0.893 56.942 58.100 -0.442 0.000 1.137 419 Y CB 1.239 39.495 38.460 -0.340 0.000 1.207 419 Y HN 0.514 nan 8.280 nan 0.000 0.463 420 F N 0.122 120.039 119.950 -0.056 0.000 2.654 420 F HA 0.771 5.295 4.527 -0.005 0.000 0.308 420 F C -3.440 172.375 175.800 0.025 0.000 1.108 420 F CA -3.441 54.555 58.000 -0.007 0.000 0.957 420 F CB 0.953 40.055 39.000 0.169 0.000 1.309 420 F HN 0.130 nan 8.300 nan 0.000 0.446 421 P HA 0.145 nan 4.420 nan 0.000 0.270 421 P C 0.175 177.553 177.300 0.129 0.000 1.223 421 P CA -0.306 62.840 63.100 0.077 0.000 0.785 421 P CB 1.008 32.724 31.700 0.027 0.000 0.923 422 K N 1.576 122.006 120.400 0.049 0.000 2.288 422 K HA -0.148 4.169 4.320 -0.005 0.000 0.201 422 K C 1.366 178.042 176.600 0.127 0.000 1.048 422 K CA 1.167 57.507 56.287 0.089 0.000 0.956 422 K CB -0.015 32.504 32.500 0.031 0.000 0.746 422 K HN 0.374 nan 8.250 nan 0.000 0.461 423 E N 0.424 120.669 120.200 0.075 0.000 2.086 423 E HA -0.248 4.098 4.350 -0.005 0.000 0.200 423 E C 1.863 178.594 176.600 0.218 0.000 1.012 423 E CA 1.596 58.060 56.400 0.106 0.000 0.812 423 E CB -0.142 29.561 29.700 0.004 0.000 0.743 423 E HN 0.305 nan 8.360 nan 0.000 0.453 424 M N 0.242 119.899 119.600 0.095 0.000 2.255 424 M HA -0.113 4.363 4.480 -0.005 0.000 0.259 424 M C 1.282 177.756 176.300 0.291 0.000 1.071 424 M CA 1.373 56.683 55.300 0.017 0.000 1.074 424 M CB -1.014 31.501 32.600 -0.143 0.000 1.384 424 M HN 0.060 nan 8.290 nan 0.000 0.415 437 D N -0.275 120.054 120.400 -0.118 0.000 2.819 437 D HA 0.203 4.839 4.640 -0.005 0.000 0.326 437 D C 0.593 176.973 176.300 0.134 0.000 1.408 437 D CA -0.158 53.889 54.000 0.079 0.000 0.811 437 D CB 0.250 40.882 40.800 -0.281 0.000 1.148 437 D HN 0.276 nan 8.370 nan 0.000 0.457 438 E N -0.208 120.057 120.200 0.108 0.000 2.152 438 E HA -0.048 4.299 4.350 -0.005 0.000 0.192 438 E C 1.535 178.195 176.600 0.100 0.000 0.983 438 E CA 1.337 57.783 56.400 0.078 0.000 0.818 438 E CB -0.088 29.645 29.700 0.055 0.000 0.758 438 E HN 0.242 nan 8.360 nan 0.000 0.467 439 T N -0.130 114.480 114.554 0.092 0.000 2.896 439 T HA -0.060 4.287 4.350 -0.005 0.000 0.263 439 T C 1.238 175.958 174.700 0.034 0.000 1.050 439 T CA 0.703 62.809 62.100 0.010 0.000 1.140 439 T CB -0.364 68.421 68.868 -0.138 0.000 0.877 439 T HN 0.159 nan 8.240 nan 0.000 0.457 440 Y N 1.817 122.151 120.300 0.057 0.000 2.114 440 Y HA -0.140 4.407 4.550 -0.005 0.000 0.282 440 Y C 2.735 178.700 175.900 0.108 0.000 1.165 440 Y CA 1.254 59.401 58.100 0.078 0.000 1.148 440 Y CB -0.251 38.235 38.460 0.043 0.000 0.972 440 Y HN 0.057 nan 8.280 nan 0.000 0.504 441 R N -0.473 120.162 120.500 0.224 0.000 2.073 441 R HA -0.159 4.178 4.340 -0.005 0.000 0.229 441 R C 2.150 178.529 176.300 0.132 0.000 1.120 441 R CA 1.417 57.601 56.100 0.140 0.000 0.967 441 R CB -0.304 30.046 30.300 0.082 0.000 0.862 441 R HN 0.234 nan 8.270 nan 0.000 0.436 442 E N 0.656 120.950 120.200 0.156 0.000 2.085 442 E HA -0.203 4.144 4.350 -0.005 0.000 0.194 442 E C 1.521 178.305 176.600 0.306 0.000 0.994 442 E CA 1.322 57.841 56.400 0.198 0.000 0.801 442 E CB -0.263 29.570 29.700 0.221 0.000 0.743 442 E HN 0.241 nan 8.360 nan 0.000 0.453 443 F N 0.239 120.264 119.950 0.125 0.000 2.206 443 F HA -0.029 4.495 4.527 -0.006 0.000 0.298 443 F C 2.207 178.067 175.800 0.100 0.000 1.090 443 F CA 1.382 59.447 58.000 0.109 0.000 1.323 443 F CB -0.175 38.782 39.000 -0.071 0.000 1.028 443 F HN -0.041 nan 8.300 nan 0.000 0.492 444 S N -1.132 114.674 115.700 0.176 0.000 2.447 444 S HA -0.165 4.302 4.470 -0.005 0.000 0.233 444 S C 2.133 176.723 174.600 -0.015 0.000 1.006 444 S CA 1.024 59.268 58.200 0.073 0.000 0.957 444 S CB -0.422 62.851 63.200 0.123 0.000 0.773 444 S HN 0.435 nan 8.310 nan 0.000 0.507 445 S N 0.121 115.788 115.700 -0.055 0.000 2.447 445 S HA -0.024 4.443 4.470 -0.005 0.000 0.233 445 S C 1.192 175.596 174.600 -0.327 0.000 1.006 445 S CA 0.692 58.772 58.200 -0.200 0.000 0.957 445 S CB -0.250 62.769 63.200 -0.302 0.000 0.773 445 S HN 0.642 nan 8.310 nan 0.000 0.507 446 Y N 0.681 120.871 120.300 -0.184 0.000 2.500 446 Y HA 0.442 4.989 4.550 -0.005 0.000 0.270 446 Y C 0.462 176.233 175.900 -0.215 0.000 1.134 446 Y CA -0.204 57.757 58.100 -0.231 0.000 1.293 446 Y CB 0.168 38.417 38.460 -0.352 0.000 1.063 446 Y HN 0.175 nan 8.280 nan 0.000 0.534 447 I N 1.221 121.746 120.570 -0.076 0.000 2.312 447 I HA 0.140 4.307 4.170 -0.005 0.000 0.290 447 I C -0.379 175.778 176.117 0.066 0.000 1.008 447 I CA -0.299 60.984 61.300 -0.028 0.000 1.226 447 I CB 0.677 38.641 38.000 -0.059 0.000 1.371 447 I HN 0.129 nan 8.210 nan 0.000 0.468 448 H N 8.258 127.326 119.070 -0.003 0.000 2.991 448 H HA 0.215 4.768 4.556 -0.005 0.000 0.304 448 H C -0.448 174.896 175.328 0.026 0.000 1.040 448 H CA -0.347 55.704 56.048 0.004 0.000 1.410 448 H CB 0.793 30.548 29.762 -0.013 0.000 1.529 448 H HN 0.655 nan 8.280 nan 0.000 0.509 449 N N 3.452 122.069 118.700 -0.139 0.000 2.727 449 N HA -0.175 4.562 4.740 -0.005 0.000 0.249 449 N C 0.950 176.488 175.510 0.047 0.000 1.048 449 N CA 1.423 54.441 53.050 -0.055 0.000 0.714 449 N CB -1.416 37.033 38.487 -0.063 0.000 0.959 449 N HN 1.047 nan 8.380 nan 0.000 0.544 450 G N -2.287 106.561 108.800 0.081 0.000 2.176 450 G HA2 0.025 3.982 3.960 -0.005 0.000 0.252 450 G HA3 0.025 3.982 3.960 -0.005 0.000 0.252 450 G C 0.117 175.093 174.900 0.127 0.000 1.024 450 G CA 0.810 45.978 45.100 0.114 0.000 0.755 450 G HN 1.253 nan 8.290 nan 0.000 0.507 451 A N -0.885 122.015 122.820 0.133 0.000 2.515 451 A HA 0.888 5.205 4.320 -0.005 0.000 0.296 451 A C -0.221 177.427 177.584 0.107 0.000 1.094 451 A CA -0.774 51.341 52.037 0.130 0.000 0.718 451 A CB 1.324 20.396 19.000 0.121 0.000 1.307 451 A HN 0.735 nan 8.150 nan 0.000 0.408 452 L N 1.290 122.565 121.223 0.087 0.000 2.325 452 L HA 0.518 4.855 4.340 -0.005 0.000 0.279 452 L C -0.034 176.849 176.870 0.022 0.000 1.054 452 L CA -0.765 54.088 54.840 0.021 0.000 0.804 452 L CB 1.484 43.512 42.059 -0.051 0.000 1.200 452 L HN 0.511 nan 8.230 nan 0.000 0.436 453 V N 0.000 119.927 119.914 0.022 0.000 2.409 453 V HA 0.000 4.117 4.120 -0.005 0.000 0.244 453 V CA 0.000 62.296 62.300 -0.007 0.000 1.235 453 V CB 0.000 31.785 31.823 -0.063 0.000 1.184 453 V HN 0.000 nan 8.190 nan 0.000 0.556