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 2clp_1_J DATA FIRST_RESID 38 DATA SEQUENCE RPATVLGAME MGRRMDAPTS AAVTRAFLER GHTEIDTAFV YSEGQSETIL DATA SEQUENCE GGLGLRLGGS DCRVKIDTKA IPLFGNSLKP DSLRFQLETS LKRLQCPRVD DATA SEQUENCE LFYLHMPDHS TPVEETLRAC HQLHQEGKFV ELGLSNYAAW EVAEICTLCK DATA SEQUENCE SNGWILPTVY QGMYNAITRQ VETELFPCLR HFGLRFYAFN PLAGGLLTGK DATA SEQUENCE YKYEDKDGKQ PVGRFFGNTW AEMYRNRYWK EHHFEGIALV EKALQAAYGA DATA SEQUENCE SAPSMTSATL RWMYHHSQLQ GAHGDAVILG MSSLEQLEQN LAAAEEGPLE DATA SEQUENCE PAVVDAFNQA WHLVAHECPN YFR 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 38 R HA 0.000 nan 4.340 nan 0.000 0.208 38 R C 0.000 176.324 176.300 0.040 0.000 0.893 38 R CA 0.000 56.103 56.100 0.004 0.000 0.921 38 R CB 0.000 30.290 30.300 -0.016 0.000 0.687 39 P HA 0.311 nan 4.420 nan 0.000 0.267 39 P C -0.450 176.935 177.300 0.142 0.000 1.205 39 P CA 0.155 63.295 63.100 0.066 0.000 0.765 39 P CB 1.128 32.820 31.700 -0.014 0.000 0.828 40 A N 3.491 126.365 122.820 0.090 0.000 2.409 40 A HA 0.423 4.743 4.320 0.001 0.000 0.246 40 A C 0.263 177.905 177.584 0.097 0.000 1.099 40 A CA 0.241 52.336 52.037 0.098 0.000 0.789 40 A CB -0.243 18.780 19.000 0.040 0.000 1.053 40 A HN 0.553 nan 8.150 nan 0.000 0.503 41 T N 0.421 115.024 114.554 0.082 0.000 2.841 41 T HA 0.536 4.886 4.350 0.001 0.000 0.285 41 T C -0.716 174.024 174.700 0.067 0.000 0.991 41 T CA -0.315 61.789 62.100 0.007 0.000 0.966 41 T CB 1.199 69.906 68.868 -0.268 0.000 0.962 41 T HN 0.514 nan 8.240 nan 0.000 0.438 42 V N 3.594 123.528 119.914 0.035 0.000 2.628 42 V HA 0.525 4.645 4.120 0.001 0.000 0.306 42 V C -0.413 175.630 176.094 -0.085 0.000 1.045 42 V CA -1.080 61.247 62.300 0.044 0.000 0.905 42 V CB 1.971 33.721 31.823 -0.122 0.000 0.997 42 V HN 0.712 nan 8.190 nan 0.000 0.436 43 L N 3.767 124.746 121.223 -0.407 0.000 2.278 43 L HA 0.660 5.000 4.340 0.001 0.000 0.287 43 L C 0.793 177.479 176.870 -0.307 0.000 1.072 43 L CA 0.342 54.777 54.840 -0.675 0.000 0.819 43 L CB 0.614 41.837 42.059 -1.393 0.000 1.176 43 L HN 0.789 nan 8.230 nan 0.000 0.435 44 G N 4.444 113.125 108.800 -0.200 0.000 2.396 44 G HA2 0.436 4.396 3.960 0.001 0.000 0.292 44 G HA3 0.436 4.396 3.960 0.001 0.000 0.292 44 G C 0.390 175.198 174.900 -0.153 0.000 1.106 44 G CA 0.068 45.088 45.100 -0.133 0.000 1.055 44 G HN 1.019 nan 8.290 nan 0.000 0.424 45 A N 3.504 126.253 122.820 -0.119 0.000 2.532 45 A HA 0.273 4.594 4.320 0.001 0.000 0.273 45 A C 1.615 179.117 177.584 -0.137 0.000 1.342 45 A CA -0.079 51.901 52.037 -0.095 0.000 0.929 45 A CB -0.161 18.824 19.000 -0.025 0.000 1.051 45 A HN 0.735 nan 8.150 nan 0.000 0.521 46 M N -1.029 118.372 119.600 -0.331 0.000 2.200 46 M HA -0.042 4.438 4.480 0.001 0.000 0.265 46 M C 1.511 177.605 176.300 -0.342 0.000 1.066 46 M CA 1.699 56.602 55.300 -0.661 0.000 1.127 46 M CB 0.155 32.207 32.600 -0.913 0.000 1.379 46 M HN 0.347 nan 8.290 nan 0.000 0.420 47 E N 0.143 120.212 120.200 -0.219 0.000 2.502 47 E HA 0.123 4.474 4.350 0.001 0.000 0.194 47 E C -0.205 176.348 176.600 -0.078 0.000 1.062 47 E CA 0.129 56.450 56.400 -0.132 0.000 0.867 47 E CB -0.097 29.541 29.700 -0.104 0.000 0.888 47 E HN 0.467 nan 8.360 nan 0.000 0.510 48 M N -0.334 119.223 119.600 -0.072 0.000 2.227 48 M HA 0.185 4.665 4.480 0.001 0.000 0.349 48 M C 1.059 177.347 176.300 -0.020 0.000 1.443 48 M CA 0.848 56.126 55.300 -0.036 0.000 1.110 48 M CB 0.722 33.306 32.600 -0.027 0.000 1.773 48 M HN 0.289 nan 8.290 nan 0.000 0.463 49 G N 2.435 111.227 108.800 -0.014 0.000 2.258 49 G HA2 -0.258 3.703 3.960 0.001 0.000 0.233 49 G HA3 -0.258 3.703 3.960 0.001 0.000 0.233 49 G C 0.840 175.734 174.900 -0.009 0.000 1.006 49 G CA 0.530 45.624 45.100 -0.009 0.000 0.620 49 G HN 0.651 nan 8.290 nan 0.000 0.511 50 R N -0.148 120.343 120.500 -0.015 0.000 1.921 50 R HA 0.453 4.793 4.340 0.001 0.000 0.190 50 R C 2.458 178.753 176.300 -0.008 0.000 1.595 50 R CA 0.582 56.676 56.100 -0.010 0.000 1.236 50 R CB -0.027 30.263 30.300 -0.018 0.000 1.010 50 R HN 0.195 nan 8.270 nan 0.000 0.482 51 R N -0.536 119.956 120.500 -0.014 0.000 2.161 51 R HA 0.220 4.561 4.340 0.001 0.000 0.213 51 R C 0.060 176.358 176.300 -0.004 0.000 1.055 51 R CA 0.687 56.784 56.100 -0.005 0.000 0.996 51 R CB 0.298 30.596 30.300 -0.005 0.000 0.901 51 R HN 0.216 nan 8.270 nan 0.000 0.456 52 M N 1.878 121.471 119.600 -0.011 0.000 2.205 52 M HA 0.157 4.637 4.480 0.001 0.000 0.344 52 M C -0.758 175.539 176.300 -0.005 0.000 1.085 52 M CA -1.055 54.241 55.300 -0.007 0.000 1.001 52 M CB 1.679 34.271 32.600 -0.012 0.000 1.626 52 M HN 0.006 nan 8.290 nan 0.000 0.442 53 D N 2.643 123.043 120.400 0.000 0.000 2.380 53 D HA 0.229 4.870 4.640 0.001 0.000 0.254 53 D C 1.009 177.310 176.300 0.002 0.000 1.288 53 D CA -0.321 53.680 54.000 0.001 0.000 1.008 53 D CB 0.371 41.173 40.800 0.003 0.000 1.099 53 D HN 0.598 nan 8.370 nan 0.000 0.537 54 A N -0.092 122.730 122.820 0.004 0.000 1.865 54 A HA -0.086 4.235 4.320 0.001 0.000 0.217 54 A C -0.287 177.302 177.584 0.009 0.000 1.191 54 A CA 1.900 53.941 52.037 0.006 0.000 0.623 54 A CB -1.918 17.086 19.000 0.007 0.000 0.826 54 A HN 0.572 nan 8.150 nan 0.000 0.444 55 P HA -0.132 nan 4.420 nan 0.000 0.214 55 P C 1.515 178.823 177.300 0.014 0.000 1.163 55 P CA 2.083 65.190 63.100 0.012 0.000 0.889 55 P CB -0.374 31.333 31.700 0.011 0.000 0.790 56 T N -0.926 113.635 114.554 0.012 0.000 2.759 56 T HA -0.112 4.239 4.350 0.001 0.000 0.269 56 T C 1.954 176.662 174.700 0.012 0.000 1.042 56 T CA 1.773 63.880 62.100 0.012 0.000 1.140 56 T CB -0.855 68.018 68.868 0.009 0.000 0.864 56 T HN 0.108 nan 8.240 nan 0.000 0.455 57 S N 1.238 116.943 115.700 0.008 0.000 2.368 57 S HA 0.057 4.527 4.470 0.001 0.000 0.224 57 S C 2.606 177.215 174.600 0.014 0.000 1.029 57 S CA 0.808 59.010 58.200 0.004 0.000 0.988 57 S CB -0.491 62.708 63.200 -0.002 0.000 0.838 57 S HN 0.593 nan 8.310 nan 0.000 0.462 58 A N 1.758 124.589 122.820 0.019 0.000 1.902 58 A HA 0.089 4.410 4.320 0.001 0.000 0.217 58 A C 2.359 179.966 177.584 0.038 0.000 1.181 58 A CA 1.710 53.764 52.037 0.029 0.000 0.623 58 A CB -1.115 17.901 19.000 0.026 0.000 0.818 58 A HN 0.505 nan 8.150 nan 0.000 0.443 59 A N -0.649 122.192 122.820 0.034 0.000 1.908 59 A HA -0.037 4.284 4.320 0.001 0.000 0.218 59 A C 2.250 179.867 177.584 0.054 0.000 1.181 59 A CA 1.859 53.920 52.037 0.040 0.000 0.627 59 A CB -0.977 18.042 19.000 0.032 0.000 0.818 59 A HN 0.395 nan 8.150 nan 0.000 0.445 60 V N -0.166 119.777 119.914 0.048 0.000 2.343 60 V HA -0.220 3.901 4.120 0.001 0.000 0.247 60 V C 2.768 178.922 176.094 0.100 0.000 1.051 60 V CA 2.476 64.813 62.300 0.061 0.000 1.036 60 V CB -1.087 30.751 31.823 0.026 0.000 0.654 60 V HN 0.648 nan 8.190 nan 0.000 0.451 61 T N -0.015 114.586 114.554 0.079 0.000 2.746 61 T HA -0.189 4.162 4.350 0.001 0.000 0.267 61 T C 2.333 177.140 174.700 0.178 0.000 1.039 61 T CA 1.982 64.155 62.100 0.123 0.000 1.142 61 T CB -0.444 68.469 68.868 0.076 0.000 0.866 61 T HN 0.639 nan 8.240 nan 0.000 0.444 62 R N 1.306 121.876 120.500 0.117 0.000 2.083 62 R HA 0.217 4.558 4.340 0.001 0.000 0.237 62 R C 2.695 179.060 176.300 0.109 0.000 1.137 62 R CA 1.942 58.102 56.100 0.099 0.000 0.951 62 R CB -1.550 28.789 30.300 0.065 0.000 0.851 62 R HN 0.533 nan 8.270 nan 0.000 0.434 63 A N -0.026 122.866 122.820 0.119 0.000 1.877 63 A HA 0.006 4.327 4.320 0.001 0.000 0.216 63 A C 2.261 179.942 177.584 0.160 0.000 1.186 63 A CA 1.569 53.676 52.037 0.116 0.000 0.620 63 A CB -0.638 18.428 19.000 0.111 0.000 0.822 63 A HN 0.700 nan 8.150 nan 0.000 0.443 64 F N 0.684 120.674 119.950 0.067 0.000 2.095 64 F HA -0.163 4.365 4.527 0.002 0.000 0.298 64 F C 1.886 177.764 175.800 0.129 0.000 1.104 64 F CA 1.945 60.009 58.000 0.107 0.000 1.232 64 F CB -0.280 38.766 39.000 0.077 0.000 0.987 64 F HN 0.139 nan 8.300 nan 0.000 0.475 65 L N 0.246 121.535 121.223 0.109 0.000 2.156 65 L HA -0.083 4.257 4.340 0.001 0.000 0.208 65 L C 2.721 179.544 176.870 -0.078 0.000 1.095 65 L CA 1.356 56.182 54.840 -0.023 0.000 0.770 65 L CB -1.547 40.574 42.059 0.104 0.000 0.914 65 L HN 0.309 nan 8.230 nan 0.000 0.439 66 E N 0.351 120.536 120.200 -0.026 0.000 2.515 66 E HA -0.122 4.229 4.350 0.001 0.000 0.201 66 E C 1.889 178.439 176.600 -0.084 0.000 1.071 66 E CA 0.545 56.921 56.400 -0.039 0.000 0.880 66 E CB -0.432 29.267 29.700 -0.002 0.000 0.828 66 E HN 0.308 nan 8.360 nan 0.000 0.540 67 R N -1.128 119.288 120.500 -0.139 0.000 2.388 67 R HA 0.246 4.586 4.340 0.001 0.000 0.247 67 R C 1.505 177.533 176.300 -0.454 0.000 0.931 67 R CA 0.460 56.423 56.100 -0.227 0.000 1.082 67 R CB 0.166 30.383 30.300 -0.139 0.000 1.135 67 R HN 0.590 nan 8.270 nan 0.000 0.525 68 G N 1.122 109.704 108.800 -0.363 0.000 2.179 68 G HA2 -0.257 3.704 3.960 0.001 0.000 0.260 68 G HA3 -0.257 3.704 3.960 0.001 0.000 0.260 68 G C 0.227 174.875 174.900 -0.420 0.000 0.977 68 G CA 0.132 45.025 45.100 -0.346 0.000 0.641 68 G HN 0.395 nan 8.290 nan 0.000 0.533 69 H N -0.545 118.287 119.070 -0.397 0.000 2.597 69 H HA 0.534 5.090 4.556 0.001 0.000 0.370 69 H C 1.169 176.303 175.328 -0.324 0.000 1.281 69 H CA 0.933 56.685 56.048 -0.494 0.000 1.422 69 H CB 1.485 30.601 29.762 -1.078 0.000 1.524 69 H HN 0.174 nan 8.280 nan 0.000 0.607 70 T N -0.802 113.806 114.554 0.090 0.000 3.048 70 T HA 0.029 4.379 4.350 0.001 0.000 0.254 70 T C 0.198 175.075 174.700 0.294 0.000 0.942 70 T CA -0.052 62.152 62.100 0.172 0.000 0.931 70 T CB 0.483 69.416 68.868 0.108 0.000 1.220 70 T HN 0.597 nan 8.240 nan 0.000 0.503 71 E N 0.771 121.187 120.200 0.361 0.000 2.195 71 E HA 0.621 4.971 4.350 0.001 0.000 0.271 71 E C -1.328 175.391 176.600 0.200 0.000 0.923 71 E CA -0.684 55.870 56.400 0.257 0.000 0.790 71 E CB 1.323 31.142 29.700 0.198 0.000 1.155 71 E HN 0.382 nan 8.360 nan 0.000 0.402 72 I N 2.704 123.339 120.570 0.109 0.000 2.545 72 I HA 0.257 4.427 4.170 0.001 0.000 0.292 72 I C -0.971 175.178 176.117 0.052 0.000 1.040 72 I CA -0.879 60.416 61.300 -0.008 0.000 1.068 72 I CB 2.079 40.066 38.000 -0.021 0.000 1.251 72 I HN 0.537 nan 8.210 nan 0.000 0.424 73 D N 3.926 124.339 120.400 0.023 0.000 2.349 73 D HA 0.475 5.116 4.640 0.001 0.000 0.232 73 D C -0.537 175.823 176.300 0.099 0.000 1.071 73 D CA 0.035 54.084 54.000 0.083 0.000 0.832 73 D CB 1.480 42.319 40.800 0.066 0.000 1.086 73 D HN 0.516 nan 8.370 nan 0.000 0.504 74 T N 1.740 116.373 114.554 0.131 0.000 2.693 74 T HA 0.888 5.239 4.350 0.001 0.000 0.278 74 T C -1.668 173.035 174.700 0.006 0.000 0.994 74 T CA -0.351 61.871 62.100 0.204 0.000 1.033 74 T CB 1.141 70.097 68.868 0.147 0.000 1.342 74 T HN 0.529 nan 8.240 nan 0.000 0.538 75 A N 0.058 122.768 122.820 -0.183 0.000 2.594 75 A HA 0.589 4.909 4.320 0.001 0.000 0.296 75 A C 0.008 177.476 177.584 -0.192 0.000 1.061 75 A CA -0.560 51.214 52.037 -0.439 0.000 0.689 75 A CB 0.398 18.642 19.000 -1.259 0.000 1.280 75 A HN 0.866 nan 8.150 nan 0.000 0.406 76 F N 1.877 121.745 119.950 -0.137 0.000 2.184 76 F HA -0.143 4.389 4.527 0.007 0.000 0.301 76 F C 1.561 177.333 175.800 -0.047 0.000 1.076 76 F CA 2.976 60.954 58.000 -0.036 0.000 1.295 76 F CB 0.236 39.253 39.000 0.029 0.000 1.026 76 F HN 0.332 nan 8.300 nan 0.000 0.494 77 V N -0.392 119.448 119.914 -0.124 0.000 3.506 77 V HA 0.021 4.141 4.120 0.001 0.000 0.263 77 V C 0.260 176.322 176.094 -0.054 0.000 1.203 77 V CA -0.043 62.174 62.300 -0.138 0.000 1.133 77 V CB -0.649 31.218 31.823 0.073 0.000 0.802 77 V HN 0.173 nan 8.190 nan 0.000 0.459 78 Y N 1.564 121.830 120.300 -0.057 0.000 2.620 78 Y HA 0.105 4.654 4.550 -0.001 0.000 0.330 78 Y C 1.476 177.327 175.900 -0.081 0.000 1.186 78 Y CA 0.290 58.353 58.100 -0.062 0.000 1.467 78 Y CB 0.374 38.804 38.460 -0.050 0.000 1.262 78 Y HN 0.467 nan 8.280 nan 0.000 0.550 79 S N 0.927 116.691 115.700 0.106 0.000 3.378 79 S HA -0.313 4.158 4.470 0.001 0.000 0.365 79 S C 0.394 174.980 174.600 -0.023 0.000 0.951 79 S CA 0.663 58.880 58.200 0.029 0.000 1.274 79 S CB -2.352 60.856 63.200 0.014 0.000 0.915 79 S HN 1.369 nan 8.310 nan 0.000 0.513 80 E N -0.817 119.346 120.200 -0.062 0.000 2.604 80 E HA 0.005 4.356 4.350 0.001 0.000 0.255 80 E C 1.538 178.031 176.600 -0.180 0.000 1.164 80 E CA 1.781 58.098 56.400 -0.139 0.000 0.737 80 E CB -2.537 27.101 29.700 -0.105 0.000 1.317 80 E HN 2.810 nan 8.360 nan 0.000 0.417 81 G N -3.926 104.764 108.800 -0.183 0.000 2.175 81 G HA2 0.018 3.978 3.960 0.001 0.000 0.244 81 G HA3 0.018 3.978 3.960 0.001 0.000 0.244 81 G C 1.346 176.200 174.900 -0.078 0.000 0.982 81 G CA 1.491 46.481 45.100 -0.183 0.000 0.641 81 G HN 2.100 nan 8.290 nan 0.000 0.527 82 Q N 0.183 119.954 119.800 -0.048 0.000 2.224 82 Q HA 0.268 4.609 4.340 0.001 0.000 0.203 82 Q C 2.723 178.722 176.000 -0.001 0.000 0.970 82 Q CA 2.429 58.219 55.803 -0.021 0.000 0.865 82 Q CB -0.635 28.092 28.738 -0.018 0.000 0.922 82 Q HN 1.385 nan 8.270 nan 0.000 0.445 83 S N 0.275 115.985 115.700 0.016 0.000 2.344 83 S HA -0.224 4.247 4.470 0.001 0.000 0.217 83 S C 1.970 176.593 174.600 0.038 0.000 1.033 83 S CA 1.644 59.868 58.200 0.039 0.000 1.017 83 S CB -0.275 62.986 63.200 0.102 0.000 0.941 83 S HN 0.769 nan 8.310 nan 0.000 0.430 84 E N -0.218 120.006 120.200 0.039 0.000 2.118 84 E HA -0.123 4.228 4.350 0.001 0.000 0.195 84 E C 2.146 178.764 176.600 0.030 0.000 0.992 84 E CA 1.715 58.140 56.400 0.041 0.000 0.804 84 E CB -0.339 29.387 29.700 0.043 0.000 0.741 84 E HN 0.596 nan 8.360 nan 0.000 0.458 85 T N 1.128 115.692 114.554 0.016 0.000 2.857 85 T HA -0.074 4.277 4.350 0.001 0.000 0.266 85 T C 1.980 176.689 174.700 0.015 0.000 1.048 85 T CA 0.636 62.744 62.100 0.013 0.000 1.139 85 T CB -0.098 68.771 68.868 0.002 0.000 0.874 85 T HN 0.103 nan 8.240 nan 0.000 0.455 86 I N 0.900 121.478 120.570 0.014 0.000 2.113 86 I HA -0.157 4.013 4.170 0.001 0.000 0.238 86 I C 2.322 178.451 176.117 0.020 0.000 1.070 86 I CA 1.361 62.670 61.300 0.014 0.000 1.332 86 I CB -0.403 37.603 38.000 0.010 0.000 1.044 86 I HN 0.185 nan 8.210 nan 0.000 0.402 87 L N 0.359 121.597 121.223 0.024 0.000 2.042 87 L HA -0.182 4.158 4.340 0.001 0.000 0.210 87 L C 2.632 179.522 176.870 0.034 0.000 1.076 87 L CA 1.628 56.486 54.840 0.030 0.000 0.749 87 L CB -1.257 40.823 42.059 0.035 0.000 0.893 87 L HN 0.362 nan 8.230 nan 0.000 0.432 88 G N -0.536 108.284 108.800 0.033 0.000 2.470 88 G HA2 -0.161 3.799 3.960 0.001 0.000 0.220 88 G HA3 -0.161 3.799 3.960 0.001 0.000 0.220 88 G C 1.325 176.241 174.900 0.027 0.000 1.121 88 G CA 0.695 45.815 45.100 0.033 0.000 0.766 88 G HN 0.511 nan 8.290 nan 0.000 0.553 89 G N -0.128 108.687 108.800 0.024 0.000 3.434 89 G HA2 0.340 4.300 3.960 0.001 0.000 0.258 89 G HA3 0.340 4.300 3.960 0.001 0.000 0.258 89 G C 1.017 175.930 174.900 0.022 0.000 1.128 89 G CA -0.373 44.740 45.100 0.021 0.000 0.792 89 G HN 0.376 nan 8.290 nan 0.000 0.539 90 L N 0.432 121.671 121.223 0.027 0.000 2.628 90 L HA 0.245 4.586 4.340 0.001 0.000 0.229 90 L C 1.781 178.669 176.870 0.031 0.000 1.137 90 L CA 0.180 55.038 54.840 0.030 0.000 0.909 90 L CB 0.141 42.221 42.059 0.035 0.000 1.137 90 L HN 0.270 nan 8.230 nan 0.000 0.470 91 G N 1.023 109.840 108.800 0.028 0.000 2.341 91 G HA2 -0.291 3.670 3.960 0.001 0.000 0.292 91 G HA3 -0.291 3.670 3.960 0.001 0.000 0.292 91 G C 0.627 175.546 174.900 0.031 0.000 1.021 91 G CA 0.234 45.350 45.100 0.027 0.000 0.905 91 G HN 0.415 nan 8.290 nan 0.000 0.508 92 L N -0.886 120.359 121.223 0.036 0.000 2.612 92 L HA 0.287 4.628 4.340 0.001 0.000 0.230 92 L C 2.222 179.115 176.870 0.039 0.000 1.140 92 L CA 0.398 55.263 54.840 0.042 0.000 0.896 92 L CB -0.413 41.679 42.059 0.054 0.000 1.065 92 L HN 0.765 nan 8.230 nan 0.000 0.447 93 R N 0.698 121.217 120.500 0.032 0.000 3.301 93 R HA -0.199 4.142 4.340 0.001 0.000 0.249 93 R C 0.147 176.467 176.300 0.032 0.000 0.964 93 R CA 1.068 57.185 56.100 0.028 0.000 0.653 93 R CB -3.380 26.934 30.300 0.024 0.000 1.043 93 R HN 0.384 nan 8.270 nan 0.000 0.454 94 L N -0.370 120.876 121.223 0.037 0.000 2.499 94 L HA 0.366 4.707 4.340 0.001 0.000 0.281 94 L C 2.168 179.061 176.870 0.038 0.000 1.234 94 L CA 1.360 56.226 54.840 0.044 0.000 0.839 94 L CB 0.541 42.630 42.059 0.050 0.000 1.104 94 L HN 1.014 nan 8.230 nan 0.000 0.500 95 G N 1.466 110.291 108.800 0.043 0.000 2.220 95 G HA2 -0.244 3.717 3.960 0.001 0.000 0.269 95 G HA3 -0.244 3.717 3.960 0.001 0.000 0.269 95 G C 0.583 175.496 174.900 0.023 0.000 0.977 95 G CA 0.153 45.273 45.100 0.035 0.000 0.634 95 G HN 1.060 nan 8.290 nan 0.000 0.539 96 G N -0.665 108.149 108.800 0.023 0.000 2.616 96 G HA2 0.531 4.492 3.960 0.001 0.000 0.268 96 G HA3 0.531 4.492 3.960 0.001 0.000 0.268 96 G C 1.090 176.000 174.900 0.017 0.000 1.213 96 G CA 0.875 45.984 45.100 0.016 0.000 0.926 96 G HN 0.588 nan 8.290 nan 0.000 0.523 97 S N -0.515 115.192 115.700 0.011 0.000 2.377 97 S HA 0.048 4.518 4.470 0.001 0.000 0.223 97 S C 1.675 176.284 174.600 0.015 0.000 1.030 97 S CA 1.015 59.222 58.200 0.012 0.000 0.970 97 S CB -0.295 62.909 63.200 0.006 0.000 0.830 97 S HN 0.894 nan 8.310 nan 0.000 0.473 98 D N 0.831 121.239 120.400 0.014 0.000 2.662 98 D HA 0.426 5.066 4.640 0.001 0.000 0.228 98 D C -0.348 175.964 176.300 0.021 0.000 1.093 98 D CA 0.005 54.014 54.000 0.015 0.000 1.075 98 D CB -0.807 40.001 40.800 0.012 0.000 1.122 98 D HN 0.417 nan 8.370 nan 0.000 0.475 99 C N 0.341 119.656 119.300 0.025 0.000 2.817 99 C HA 0.736 5.196 4.460 0.001 0.000 0.385 99 C C 1.437 176.450 174.990 0.039 0.000 1.050 99 C CA 0.292 59.330 59.018 0.034 0.000 1.245 99 C CB 0.591 28.354 27.740 0.037 0.000 1.706 99 C HN 0.721 nan 8.230 nan 0.000 0.488 100 R N 2.875 123.400 120.500 0.042 0.000 2.127 100 R HA 0.353 4.693 4.340 0.001 0.000 0.217 100 R C 0.627 176.965 176.300 0.064 0.000 1.074 100 R CA 1.718 57.845 56.100 0.045 0.000 0.991 100 R CB -0.729 29.592 30.300 0.035 0.000 0.895 100 R HN 0.803 nan 8.270 nan 0.000 0.450 101 V N 2.080 122.040 119.914 0.077 0.000 2.583 101 V HA 0.250 4.370 4.120 0.001 0.000 0.287 101 V C -0.078 176.079 176.094 0.105 0.000 1.051 101 V CA -0.752 61.612 62.300 0.107 0.000 1.010 101 V CB 1.579 33.472 31.823 0.117 0.000 0.988 101 V HN 0.366 nan 8.190 nan 0.000 0.478 102 K N 4.118 124.593 120.400 0.126 0.000 2.159 102 K HA 0.629 4.949 4.320 0.001 0.000 0.266 102 K C -0.619 176.059 176.600 0.130 0.000 0.975 102 K CA -0.583 55.778 56.287 0.123 0.000 0.865 102 K CB 2.013 34.593 32.500 0.133 0.000 1.087 102 K HN 0.571 nan 8.250 nan 0.000 0.446 103 I N 1.867 122.508 120.570 0.118 0.000 2.474 103 I HA 0.443 4.614 4.170 0.001 0.000 0.294 103 I C -1.294 174.902 176.117 0.132 0.000 1.005 103 I CA -0.777 60.593 61.300 0.117 0.000 1.113 103 I CB 1.837 39.896 38.000 0.098 0.000 1.289 103 I HN 0.613 nan 8.210 nan 0.000 0.436 104 D N 4.691 125.182 120.400 0.151 0.000 2.505 104 D HA 0.604 5.245 4.640 0.001 0.000 0.249 104 D C -0.542 175.868 176.300 0.183 0.000 1.082 104 D CA -0.183 53.931 54.000 0.190 0.000 0.839 104 D CB 2.045 43.026 40.800 0.303 0.000 1.317 104 D HN 0.499 nan 8.370 nan 0.000 0.497 105 T N 0.415 115.088 114.554 0.199 0.000 2.812 105 T HA 0.711 5.061 4.350 0.001 0.000 0.294 105 T C -1.520 173.271 174.700 0.151 0.000 1.159 105 T CA -0.688 61.511 62.100 0.164 0.000 1.008 105 T CB 1.214 70.192 68.868 0.183 0.000 1.289 105 T HN 0.295 nan 8.240 nan 0.000 0.514 106 K N 0.330 120.755 120.400 0.042 0.000 2.512 106 K HA 0.798 5.118 4.320 0.001 0.000 0.263 106 K C -1.539 175.063 176.600 0.004 0.000 0.966 106 K CA -1.190 55.023 56.287 -0.124 0.000 0.851 106 K CB 2.251 34.545 32.500 -0.344 0.000 1.395 106 K HN 0.630 nan 8.250 nan 0.000 0.440 107 A N 2.249 124.993 122.820 -0.128 0.000 2.343 107 A HA 0.720 5.041 4.320 0.001 0.000 0.316 107 A C -0.355 177.218 177.584 -0.019 0.000 1.104 107 A CA -0.892 51.123 52.037 -0.037 0.000 0.768 107 A CB 0.399 19.392 19.000 -0.011 0.000 1.213 107 A HN 0.767 nan 8.150 nan 0.000 0.456 108 I N 0.227 120.804 120.570 0.011 0.000 2.750 108 I HA 0.718 4.888 4.170 0.001 0.000 0.308 108 I C -2.392 173.687 176.117 -0.064 0.000 1.016 108 I CA -2.780 58.495 61.300 -0.041 0.000 1.098 108 I CB 2.727 40.663 38.000 -0.108 0.000 1.279 108 I HN 0.328 nan 8.210 nan 0.000 0.454 109 P HA 0.366 nan 4.420 nan 0.000 0.257 109 P C -0.468 176.715 177.300 -0.194 0.000 1.737 109 P CA 0.001 63.026 63.100 -0.124 0.000 1.130 109 P CB 0.327 31.946 31.700 -0.136 0.000 1.572 110 L N -0.475 120.570 121.223 -0.297 0.000 2.365 110 L HA 0.466 4.807 4.340 0.001 0.000 0.267 110 L C 0.893 177.463 176.870 -0.500 0.000 1.033 110 L CA -0.802 53.643 54.840 -0.658 0.000 0.802 110 L CB 0.170 41.432 42.059 -1.328 0.000 1.267 110 L HN 0.023 nan 8.230 nan 0.000 0.457 111 F N -0.626 119.340 119.950 0.027 0.000 2.183 111 F HA -0.300 4.230 4.527 0.005 0.000 0.318 111 F C 1.626 177.436 175.800 0.017 0.000 0.130 111 F CA 0.719 58.737 58.000 0.031 0.000 0.912 111 F CB -1.600 37.434 39.000 0.057 0.000 4.135 111 F HN 0.612 nan 8.300 nan 0.000 0.137 112 G N 0.742 109.682 108.800 0.234 0.000 2.501 112 G HA2 -0.112 3.849 3.960 0.001 0.000 0.220 112 G HA3 -0.112 3.849 3.960 0.001 0.000 0.220 112 G C 0.322 175.263 174.900 0.067 0.000 1.114 112 G CA 0.952 46.115 45.100 0.105 0.000 0.757 112 G HN 0.493 nan 8.290 nan 0.000 0.559 113 N N 0.376 119.134 118.700 0.096 0.000 2.515 113 N HA 0.378 5.118 4.740 0.001 0.000 0.279 113 N C -0.009 175.500 175.510 -0.001 0.000 1.164 113 N CA 0.158 53.235 53.050 0.046 0.000 0.982 113 N CB 1.683 40.216 38.487 0.077 0.000 1.170 113 N HN 0.296 nan 8.380 nan 0.000 0.474 114 S N -0.244 115.451 115.700 -0.009 0.000 2.810 114 S HA 0.510 4.980 4.470 0.001 0.000 0.315 114 S C 0.292 174.878 174.600 -0.023 0.000 1.138 114 S CA -0.835 57.352 58.200 -0.021 0.000 0.889 114 S CB 0.957 64.153 63.200 -0.006 0.000 1.236 114 S HN 0.432 nan 8.310 nan 0.000 0.548 115 L N 0.257 121.464 121.223 -0.025 0.000 2.872 115 L HA 0.333 4.674 4.340 0.001 0.000 0.245 115 L C 0.380 177.248 176.870 -0.003 0.000 1.211 115 L CA -0.198 54.632 54.840 -0.017 0.000 1.013 115 L CB -0.297 41.747 42.059 -0.024 0.000 1.326 115 L HN 0.543 nan 8.230 nan 0.000 0.525 116 K N 0.813 121.215 120.400 0.004 0.000 2.276 116 K HA 0.085 4.405 4.320 0.001 0.000 0.259 116 K C -1.413 175.194 176.600 0.013 0.000 1.001 116 K CA -1.467 54.826 56.287 0.010 0.000 0.927 116 K CB 0.596 33.107 32.500 0.019 0.000 0.969 116 K HN -0.237 nan 8.250 nan 0.000 0.490 117 P HA -0.218 nan 4.420 nan 0.000 0.216 117 P C 0.314 177.610 177.300 -0.006 0.000 1.157 117 P CA 1.457 64.549 63.100 -0.013 0.000 0.880 117 P CB 0.209 31.893 31.700 -0.026 0.000 0.791 118 D N -1.379 119.034 120.400 0.021 0.000 2.084 118 D HA -0.130 4.510 4.640 0.001 0.000 0.194 118 D C 2.184 178.583 176.300 0.165 0.000 0.990 118 D CA 1.436 55.466 54.000 0.049 0.000 0.826 118 D CB -1.065 39.808 40.800 0.122 0.000 0.971 118 D HN 0.040 nan 8.370 nan 0.000 0.453 119 S N -0.381 115.432 115.700 0.188 0.000 2.370 119 S HA -0.109 4.362 4.470 0.001 0.000 0.226 119 S C 2.056 176.715 174.600 0.098 0.000 1.033 119 S CA 0.620 58.935 58.200 0.193 0.000 1.011 119 S CB -0.447 62.795 63.200 0.071 0.000 0.852 119 S HN 0.233 nan 8.310 nan 0.000 0.457 120 L N 1.107 122.359 121.223 0.048 0.000 2.013 120 L HA -0.171 4.170 4.340 0.001 0.000 0.212 120 L C 2.848 179.728 176.870 0.017 0.000 1.073 120 L CA 1.983 56.851 54.840 0.046 0.000 0.753 120 L CB -0.377 41.717 42.059 0.058 0.000 0.890 120 L HN 0.375 nan 8.230 nan 0.000 0.432 121 R N -0.749 119.726 120.500 -0.042 0.000 2.070 121 R HA -0.217 4.124 4.340 0.001 0.000 0.232 121 R C 2.351 178.578 176.300 -0.121 0.000 1.138 121 R CA 2.016 58.036 56.100 -0.134 0.000 0.936 121 R CB -0.567 29.591 30.300 -0.235 0.000 0.839 121 R HN 0.227 nan 8.270 nan 0.000 0.429 122 F N 1.280 121.183 119.950 -0.078 0.000 2.115 122 F HA -0.323 4.204 4.527 0.001 0.000 0.300 122 F C 2.723 178.445 175.800 -0.131 0.000 1.092 122 F CA 1.890 59.844 58.000 -0.076 0.000 1.245 122 F CB -0.162 38.799 39.000 -0.065 0.000 0.995 122 F HN 0.242 nan 8.300 nan 0.000 0.481 123 Q N -0.639 119.115 119.800 -0.077 0.000 2.079 123 Q HA -0.191 4.150 4.340 0.001 0.000 0.200 123 Q C 2.195 178.126 176.000 -0.115 0.000 0.974 123 Q CA 1.319 56.847 55.803 -0.458 0.000 0.840 123 Q CB -0.424 27.908 28.738 -0.676 0.000 0.898 123 Q HN 0.362 nan 8.270 nan 0.000 0.430 124 L N 1.379 122.568 121.223 -0.057 0.000 2.027 124 L HA -0.140 4.200 4.340 0.001 0.000 0.206 124 L C 1.899 178.743 176.870 -0.043 0.000 1.074 124 L CA 1.826 56.610 54.840 -0.094 0.000 0.745 124 L CB -0.435 41.394 42.059 -0.383 0.000 0.898 124 L HN 0.135 nan 8.230 nan 0.000 0.433 125 E N -1.116 119.056 120.200 -0.047 0.000 2.118 125 E HA -0.219 4.132 4.350 0.001 0.000 0.195 125 E C 1.900 178.533 176.600 0.056 0.000 0.992 125 E CA 1.789 58.178 56.400 -0.018 0.000 0.804 125 E CB -0.186 29.485 29.700 -0.049 0.000 0.741 125 E HN 0.561 nan 8.360 nan 0.000 0.458 126 T N 0.449 115.080 114.554 0.128 0.000 2.737 126 T HA -0.095 4.256 4.350 0.001 0.000 0.265 126 T C 2.145 176.957 174.700 0.187 0.000 1.038 126 T CA 1.169 63.388 62.100 0.198 0.000 1.144 126 T CB -0.142 68.940 68.868 0.357 0.000 0.866 126 T HN 0.052 nan 8.240 nan 0.000 0.434 127 S N 1.547 117.381 115.700 0.223 0.000 2.374 127 S HA -0.049 4.422 4.470 0.001 0.000 0.227 127 S C 2.017 176.679 174.600 0.103 0.000 1.037 127 S CA 1.008 59.318 58.200 0.185 0.000 1.024 127 S CB -0.540 62.781 63.200 0.202 0.000 0.861 127 S HN 0.354 nan 8.310 nan 0.000 0.456 128 L N 1.368 122.632 121.223 0.068 0.000 1.994 128 L HA -0.159 4.181 4.340 0.001 0.000 0.208 128 L C 3.068 179.963 176.870 0.041 0.000 1.071 128 L CA 1.761 56.624 54.840 0.039 0.000 0.745 128 L CB -0.929 41.134 42.059 0.007 0.000 0.892 128 L HN 0.389 nan 8.230 nan 0.000 0.431 129 K N 0.523 120.951 120.400 0.047 0.000 2.152 129 K HA -0.191 4.130 4.320 0.001 0.000 0.206 129 K C 2.100 178.727 176.600 0.044 0.000 1.048 129 K CA 1.649 57.961 56.287 0.042 0.000 0.933 129 K CB -0.770 31.760 32.500 0.050 0.000 0.721 129 K HN 0.378 nan 8.250 nan 0.000 0.447 130 R N -0.488 120.046 120.500 0.055 0.000 2.062 130 R HA 0.164 4.504 4.340 0.001 0.000 0.229 130 R C 2.412 178.736 176.300 0.041 0.000 1.128 130 R CA 1.293 57.420 56.100 0.045 0.000 0.960 130 R CB -0.379 29.951 30.300 0.048 0.000 0.855 130 R HN 0.356 nan 8.270 nan 0.000 0.432 131 L N 1.260 122.513 121.223 0.049 0.000 2.551 131 L HA -0.054 4.287 4.340 0.001 0.000 0.228 131 L C 0.256 177.148 176.870 0.038 0.000 1.153 131 L CA 0.497 55.365 54.840 0.046 0.000 0.851 131 L CB -0.332 41.761 42.059 0.057 0.000 0.959 131 L HN 0.288 nan 8.230 nan 0.000 0.451 132 Q N -0.305 119.515 119.800 0.033 0.000 2.463 132 Q HA -0.233 4.108 4.340 0.001 0.000 0.299 132 Q C -0.333 175.681 176.000 0.023 0.000 1.353 132 Q CA 0.693 56.512 55.803 0.026 0.000 0.828 132 Q CB -2.013 26.739 28.738 0.023 0.000 1.157 132 Q HN 0.703 nan 8.270 nan 0.000 0.436 133 C N -3.665 115.649 119.300 0.023 0.000 3.090 133 C HA 0.725 5.186 4.460 0.001 0.000 0.305 133 C C -1.683 173.313 174.990 0.009 0.000 1.292 133 C CA -1.255 57.775 59.018 0.020 0.000 1.482 133 C CB 1.822 29.580 27.740 0.030 0.000 1.897 133 C HN 0.193 nan 8.230 nan 0.000 0.469 134 P HA 0.104 nan 4.420 nan 0.000 0.226 134 P C -0.038 177.250 177.300 -0.020 0.000 1.161 134 P CA 0.944 64.035 63.100 -0.015 0.000 0.804 134 P CB 0.240 31.928 31.700 -0.020 0.000 0.829 135 R N -0.722 119.777 120.500 -0.002 0.000 2.663 135 R HA 0.526 4.866 4.340 0.001 0.000 0.267 135 R C -1.156 175.173 176.300 0.047 0.000 1.038 135 R CA -0.950 55.156 56.100 0.010 0.000 0.886 135 R CB 1.382 31.676 30.300 -0.009 0.000 1.249 135 R HN -0.180 nan 8.270 nan 0.000 0.463 136 V N -0.690 119.273 119.914 0.082 0.000 2.837 136 V HA 0.391 4.511 4.120 0.001 0.000 0.310 136 V C 0.194 176.375 176.094 0.144 0.000 1.059 136 V CA -0.492 61.874 62.300 0.111 0.000 1.004 136 V CB 1.839 33.737 31.823 0.124 0.000 1.045 136 V HN 0.912 nan 8.190 nan 0.000 0.465 137 D N 0.705 121.181 120.400 0.126 0.000 2.249 137 D HA 0.148 4.789 4.640 0.001 0.000 0.205 137 D C 0.021 176.394 176.300 0.121 0.000 0.962 137 D CA 1.141 55.215 54.000 0.123 0.000 0.860 137 D CB 0.861 41.725 40.800 0.108 0.000 0.955 137 D HN 0.397 nan 8.370 nan 0.000 0.505 138 L N 0.034 121.310 121.223 0.089 0.000 2.455 138 L HA 0.420 4.761 4.340 0.001 0.000 0.264 138 L C -2.004 174.828 176.870 -0.064 0.000 0.968 138 L CA -0.893 53.919 54.840 -0.048 0.000 0.827 138 L CB 2.343 44.307 42.059 -0.158 0.000 1.317 138 L HN -0.255 nan 8.230 nan 0.000 0.407 139 F N 4.977 124.650 119.950 -0.461 0.000 2.500 139 F HA 0.565 5.092 4.527 -0.000 0.000 0.349 139 F C -1.483 173.986 175.800 -0.553 0.000 1.127 139 F CA -0.643 57.043 58.000 -0.524 0.000 0.998 139 F CB 0.771 39.222 39.000 -0.915 0.000 1.237 139 F HN 0.416 nan 8.300 nan 0.000 0.439 140 Y N 5.030 124.886 120.300 -0.741 0.000 2.335 140 Y HA 0.463 5.014 4.550 0.001 0.000 0.323 140 Y C 0.092 175.472 175.900 -0.867 0.000 1.224 140 Y CA -0.765 56.922 58.100 -0.688 0.000 1.241 140 Y CB 1.077 39.242 38.460 -0.492 0.000 1.235 140 Y HN 0.337 nan 8.280 nan 0.000 0.492 141 L N 3.336 124.317 121.223 -0.403 0.000 2.295 141 L HA 0.156 4.496 4.340 0.001 0.000 0.288 141 L C 1.169 178.023 176.870 -0.027 0.000 1.079 141 L CA -0.061 54.644 54.840 -0.225 0.000 0.830 141 L CB 0.247 42.234 42.059 -0.120 0.000 1.200 141 L HN 0.875 nan 8.230 nan 0.000 0.438 142 H N 3.745 122.716 119.070 -0.165 0.000 2.352 142 H HA 0.022 4.577 4.556 -0.000 0.000 0.299 142 H C 0.279 175.516 175.328 -0.151 0.000 1.097 142 H CA 1.317 57.251 56.048 -0.190 0.000 1.311 142 H CB 0.380 30.019 29.762 -0.204 0.000 1.377 142 H HN 0.494 nan 8.280 nan 0.000 0.504 143 M N -1.198 118.415 119.600 0.022 0.000 2.578 143 M HA 0.290 4.770 4.480 0.001 0.000 0.276 143 M C -2.627 173.417 176.300 -0.427 0.000 1.245 143 M CA -2.072 53.107 55.300 -0.201 0.000 0.871 143 M CB 2.852 35.314 32.600 -0.230 0.000 1.722 143 M HN -0.201 nan 8.290 nan 0.000 0.473 144 P HA 0.042 nan 4.420 nan 0.000 0.268 144 P C -1.186 175.734 177.300 -0.633 0.000 1.204 144 P CA 0.185 62.682 63.100 -1.005 0.000 0.768 144 P CB 0.345 31.314 31.700 -1.217 0.000 0.842 145 D N 1.789 121.947 120.400 -0.403 0.000 2.493 145 D HA 0.050 4.690 4.640 0.001 0.000 0.235 145 D C 0.723 176.904 176.300 -0.198 0.000 1.117 145 D CA -0.284 53.566 54.000 -0.250 0.000 0.930 145 D CB -0.195 40.536 40.800 -0.115 0.000 1.010 145 D HN 0.332 nan 8.370 nan 0.000 0.514 146 H N 1.001 120.033 119.070 -0.063 0.000 2.560 146 H HA -0.060 4.497 4.556 0.001 0.000 0.283 146 H C 1.546 176.870 175.328 -0.006 0.000 1.028 146 H CA 1.029 57.059 56.048 -0.029 0.000 1.221 146 H CB 0.146 29.892 29.762 -0.025 0.000 1.363 146 H HN 0.366 nan 8.280 nan 0.000 0.594 147 S N -0.775 114.966 115.700 0.069 0.000 2.540 147 S HA 0.082 4.553 4.470 0.001 0.000 0.218 147 S C 0.661 175.281 174.600 0.034 0.000 0.977 147 S CA -0.406 57.823 58.200 0.049 0.000 0.918 147 S CB 0.409 63.625 63.200 0.027 0.000 0.806 147 S HN 0.031 nan 8.310 nan 0.000 0.496 148 T N 4.364 118.934 114.554 0.026 0.000 2.840 148 T HA 0.520 4.871 4.350 0.001 0.000 0.287 148 T C -3.063 171.660 174.700 0.039 0.000 0.991 148 T CA -1.315 60.799 62.100 0.025 0.000 0.964 148 T CB 1.646 70.518 68.868 0.008 0.000 0.954 148 T HN 0.011 nan 8.240 nan 0.000 0.438 149 P HA 0.042 nan 4.420 nan 0.000 0.262 149 P C 1.090 178.427 177.300 0.061 0.000 1.182 149 P CA -0.144 62.995 63.100 0.064 0.000 0.761 149 P CB 0.619 32.358 31.700 0.065 0.000 0.795 150 V N 3.625 123.585 119.914 0.076 0.000 2.594 150 V HA -0.231 3.890 4.120 0.001 0.000 0.253 150 V C 1.944 178.083 176.094 0.076 0.000 1.069 150 V CA 1.840 64.183 62.300 0.071 0.000 1.082 150 V CB -0.714 31.158 31.823 0.081 0.000 0.680 150 V HN 0.563 nan 8.190 nan 0.000 0.469 151 E N -0.267 120.001 120.200 0.114 0.000 2.049 151 E HA -0.293 4.058 4.350 0.001 0.000 0.198 151 E C 2.177 178.809 176.600 0.054 0.000 1.007 151 E CA 2.009 58.514 56.400 0.175 0.000 0.809 151 E CB -0.153 29.666 29.700 0.198 0.000 0.749 151 E HN 0.727 nan 8.360 nan 0.000 0.450 152 E N -0.270 119.946 120.200 0.028 0.000 2.058 152 E HA -0.180 4.171 4.350 0.001 0.000 0.194 152 E C 2.178 178.729 176.600 -0.082 0.000 0.997 152 E CA 1.673 58.058 56.400 -0.024 0.000 0.801 152 E CB -0.107 29.595 29.700 0.003 0.000 0.746 152 E HN 0.233 nan 8.360 nan 0.000 0.450 153 T N 1.686 116.208 114.554 -0.053 0.000 2.674 153 T HA -0.147 4.203 4.350 0.001 0.000 0.265 153 T C 2.040 176.668 174.700 -0.120 0.000 1.039 153 T CA 0.959 63.024 62.100 -0.059 0.000 1.150 153 T CB -0.289 68.565 68.868 -0.025 0.000 0.864 153 T HN 0.076 nan 8.240 nan 0.000 0.427 154 L N 0.465 121.594 121.223 -0.156 0.000 2.017 154 L HA -0.087 4.254 4.340 0.001 0.000 0.208 154 L C 2.889 179.399 176.870 -0.600 0.000 1.073 154 L CA 1.408 56.111 54.840 -0.227 0.000 0.745 154 L CB -0.538 41.504 42.059 -0.029 0.000 0.894 154 L HN 0.162 nan 8.230 nan 0.000 0.432 155 R N 0.351 120.233 120.500 -1.029 0.000 2.103 155 R HA -0.240 4.101 4.340 0.001 0.000 0.242 155 R C 2.281 178.292 176.300 -0.482 0.000 1.142 155 R CA 1.734 57.133 56.100 -1.168 0.000 0.960 155 R CB -0.285 29.577 30.300 -0.730 0.000 0.858 155 R HN 0.380 nan 8.270 nan 0.000 0.439 156 A N 0.089 122.744 122.820 -0.274 0.000 1.930 156 A HA -0.159 4.162 4.320 0.001 0.000 0.217 156 A C 2.468 180.029 177.584 -0.039 0.000 1.175 156 A CA 1.497 53.461 52.037 -0.122 0.000 0.627 156 A CB -0.791 18.166 19.000 -0.071 0.000 0.815 156 A HN 0.601 nan 8.150 nan 0.000 0.443 157 C N -1.786 117.511 119.300 -0.006 0.000 2.429 157 C HA -0.072 4.389 4.460 0.001 0.000 0.277 157 C C 2.603 177.738 174.990 0.243 0.000 1.262 157 C CA 1.263 60.399 59.018 0.197 0.000 1.733 157 C CB -1.473 26.373 27.740 0.177 0.000 2.010 157 C HN 0.822 nan 8.230 nan 0.000 0.483 158 H N 0.720 119.748 119.070 -0.070 0.000 2.293 158 H HA -0.169 4.388 4.556 0.001 0.000 0.300 158 H C 2.282 177.586 175.328 -0.039 0.000 1.082 158 H CA 2.250 58.261 56.048 -0.061 0.000 1.308 158 H CB -0.428 29.170 29.762 -0.274 0.000 1.375 158 H HN 0.479 nan 8.280 nan 0.000 0.495 159 Q N -0.338 119.402 119.800 -0.101 0.000 2.181 159 Q HA -0.128 4.213 4.340 0.001 0.000 0.205 159 Q C 2.267 178.175 176.000 -0.153 0.000 0.980 159 Q CA 1.513 57.232 55.803 -0.140 0.000 0.862 159 Q CB -0.027 28.659 28.738 -0.088 0.000 0.905 159 Q HN 0.528 nan 8.270 nan 0.000 0.429 160 L N -1.125 120.048 121.223 -0.083 0.000 2.156 160 L HA -0.150 4.190 4.340 0.001 0.000 0.208 160 L C 2.335 179.047 176.870 -0.264 0.000 1.095 160 L CA 1.094 55.882 54.840 -0.085 0.000 0.770 160 L CB -0.365 41.737 42.059 0.071 0.000 0.914 160 L HN 0.343 nan 8.230 nan 0.000 0.439 161 H N -0.145 118.616 119.070 -0.516 0.000 2.357 161 H HA -0.135 4.422 4.556 0.001 0.000 0.301 161 H C 2.275 177.283 175.328 -0.533 0.000 1.082 161 H CA 1.359 56.877 56.048 -0.883 0.000 1.342 161 H CB 0.204 29.476 29.762 -0.815 0.000 1.389 161 H HN 0.160 nan 8.280 nan 0.000 0.511 162 Q N 0.468 119.962 119.800 -0.511 0.000 2.181 162 Q HA -0.159 4.182 4.340 0.001 0.000 0.205 162 Q C 1.565 177.353 176.000 -0.353 0.000 0.980 162 Q CA 1.622 57.162 55.803 -0.439 0.000 0.862 162 Q CB -0.046 28.485 28.738 -0.346 0.000 0.905 162 Q HN 0.741 nan 8.270 nan 0.000 0.429 163 E N -0.791 119.220 120.200 -0.316 0.000 2.489 163 E HA 0.137 4.488 4.350 0.001 0.000 0.193 163 E C 0.647 177.092 176.600 -0.257 0.000 1.057 163 E CA 0.276 56.533 56.400 -0.239 0.000 0.866 163 E CB 0.266 29.855 29.700 -0.184 0.000 0.916 163 E HN 0.462 nan 8.360 nan 0.000 0.500 164 G N 2.162 110.739 108.800 -0.371 0.000 2.176 164 G HA2 -0.308 3.653 3.960 0.001 0.000 0.252 164 G HA3 -0.308 3.653 3.960 0.001 0.000 0.252 164 G C 0.860 175.615 174.900 -0.241 0.000 1.024 164 G CA 0.396 45.292 45.100 -0.340 0.000 0.755 164 G HN 0.140 nan 8.290 nan 0.000 0.507 165 K N -1.033 119.222 120.400 -0.242 0.000 2.366 165 K HA 0.225 4.546 4.320 0.001 0.000 0.198 165 K C 0.847 177.455 176.600 0.013 0.000 1.044 165 K CA 1.321 57.539 56.287 -0.114 0.000 0.973 165 K CB 0.096 32.533 32.500 -0.104 0.000 0.767 165 K HN 0.938 nan 8.250 nan 0.000 0.475 166 F N -4.365 115.526 119.950 -0.098 0.000 2.686 166 F HA 0.308 4.835 4.527 0.001 0.000 0.311 166 F C 0.541 176.402 175.800 0.102 0.000 1.128 166 F CA -1.215 56.775 58.000 -0.017 0.000 0.946 166 F CB 0.612 39.595 39.000 -0.030 0.000 1.336 166 F HN -0.381 nan 8.300 nan 0.000 0.457 167 V N -0.148 119.947 119.914 0.301 0.000 2.403 167 V HA 0.170 4.291 4.120 0.001 0.000 0.239 167 V C 0.333 176.604 176.094 0.294 0.000 1.041 167 V CA 0.974 63.406 62.300 0.220 0.000 1.051 167 V CB -0.248 31.661 31.823 0.144 0.000 0.704 167 V HN 0.769 nan 8.190 nan 0.000 0.472 168 E N 0.027 120.426 120.200 0.333 0.000 2.212 168 E HA 0.482 4.832 4.350 0.001 0.000 0.268 168 E C -1.468 175.218 176.600 0.143 0.000 0.902 168 E CA -0.749 55.760 56.400 0.182 0.000 0.779 168 E CB 2.520 32.235 29.700 0.025 0.000 1.172 168 E HN 0.114 nan 8.360 nan 0.000 0.409 169 L N 1.695 122.949 121.223 0.052 0.000 2.334 169 L HA 0.654 4.995 4.340 0.001 0.000 0.277 169 L C -0.163 176.509 176.870 -0.330 0.000 1.075 169 L CA 0.192 54.933 54.840 -0.165 0.000 0.804 169 L CB 1.404 43.446 42.059 -0.027 0.000 1.174 169 L HN 0.574 nan 8.230 nan 0.000 0.438 170 G N 4.525 113.016 108.800 -0.514 0.000 2.642 170 G HA2 0.668 4.629 3.960 0.001 0.000 0.293 170 G HA3 0.668 4.629 3.960 0.001 0.000 0.293 170 G C -1.810 172.896 174.900 -0.323 0.000 1.341 170 G CA -0.701 44.063 45.100 -0.560 0.000 0.916 170 G HN 0.648 nan 8.290 nan 0.000 0.474 171 L N 0.214 121.326 121.223 -0.185 0.000 2.354 171 L HA 0.815 5.155 4.340 0.001 0.000 0.264 171 L C -0.142 176.531 176.870 -0.329 0.000 1.008 171 L CA -1.000 53.691 54.840 -0.248 0.000 0.819 171 L CB 2.446 44.293 42.059 -0.354 0.000 1.339 171 L HN 0.578 nan 8.230 nan 0.000 0.420 172 S N 1.047 116.611 115.700 -0.227 0.000 2.546 172 S HA 0.392 4.863 4.470 0.001 0.000 0.272 172 S C -0.309 174.282 174.600 -0.015 0.000 1.140 172 S CA -0.537 57.436 58.200 -0.377 0.000 0.920 172 S CB 0.926 63.894 63.200 -0.386 0.000 1.083 172 S HN 0.796 nan 8.310 nan 0.000 0.476 173 N N 1.105 119.862 118.700 0.094 0.000 2.741 173 N HA -0.179 4.562 4.740 0.001 0.000 0.251 173 N C -1.018 174.640 175.510 0.247 0.000 1.112 173 N CA 1.091 54.313 53.050 0.287 0.000 0.750 173 N CB -1.718 36.845 38.487 0.127 0.000 1.119 173 N HN 0.672 nan 8.380 nan 0.000 0.561 174 Y N 0.717 121.168 120.300 0.251 0.000 2.301 174 Y HA 0.482 5.032 4.550 0.000 0.000 0.325 174 Y C 1.232 177.266 175.900 0.223 0.000 1.203 174 Y CA -0.270 57.922 58.100 0.153 0.000 1.255 174 Y CB 0.876 39.381 38.460 0.076 0.000 1.232 174 Y HN 0.149 nan 8.280 nan 0.000 0.501 175 A N 1.828 124.608 122.820 -0.067 0.000 2.445 175 A HA 0.426 4.747 4.320 0.001 0.000 0.242 175 A C 1.356 178.867 177.584 -0.123 0.000 1.075 175 A CA 0.138 51.951 52.037 -0.373 0.000 0.777 175 A CB -0.061 18.341 19.000 -0.997 0.000 1.013 175 A HN 1.049 nan 8.150 nan 0.000 0.493 176 A N 2.165 125.061 122.820 0.126 0.000 1.903 176 A HA -0.212 4.109 4.320 0.001 0.000 0.219 176 A C 1.913 179.542 177.584 0.075 0.000 1.191 176 A CA 2.171 54.281 52.037 0.122 0.000 0.638 176 A CB -1.030 18.082 19.000 0.187 0.000 0.823 176 A HN 1.310 nan 8.150 nan 0.000 0.451 177 W N 0.011 121.325 121.300 0.024 0.000 2.402 177 W HA -0.066 4.595 4.660 0.002 0.000 0.286 177 W C 1.269 177.801 176.519 0.022 0.000 1.221 177 W CA 1.035 58.387 57.345 0.013 0.000 1.257 177 W CB -0.901 28.552 29.460 -0.011 0.000 1.120 177 W HN 0.494 nan 8.180 nan 0.000 0.551 178 E N 1.170 120.986 120.200 -0.639 0.000 2.106 178 E HA -0.142 4.209 4.350 0.001 0.000 0.192 178 E C 2.404 178.901 176.600 -0.171 0.000 0.984 178 E CA 1.585 57.703 56.400 -0.469 0.000 0.806 178 E CB -0.192 29.209 29.700 -0.498 0.000 0.750 178 E HN 0.101 nan 8.360 nan 0.000 0.458 179 V N 1.531 121.367 119.914 -0.131 0.000 2.358 179 V HA -0.258 3.862 4.120 0.001 0.000 0.246 179 V C 2.393 178.299 176.094 -0.315 0.000 1.047 179 V CA 1.782 63.981 62.300 -0.168 0.000 1.035 179 V CB -0.774 31.007 31.823 -0.070 0.000 0.658 179 V HN 0.298 nan 8.190 nan 0.000 0.452 180 A N -0.181 122.490 122.820 -0.248 0.000 1.908 180 A HA -0.310 4.010 4.320 0.001 0.000 0.218 180 A C 2.294 179.732 177.584 -0.243 0.000 1.181 180 A CA 2.211 54.032 52.037 -0.360 0.000 0.627 180 A CB -0.562 18.477 19.000 0.065 0.000 0.818 180 A HN 0.645 nan 8.150 nan 0.000 0.445 181 E N -0.240 119.922 120.200 -0.063 0.000 2.038 181 E HA -0.196 4.154 4.350 0.001 0.000 0.195 181 E C 1.909 178.471 176.600 -0.063 0.000 1.000 181 E CA 1.478 57.877 56.400 -0.001 0.000 0.803 181 E CB -0.257 29.491 29.700 0.080 0.000 0.750 181 E HN 0.655 nan 8.360 nan 0.000 0.448 182 I N 0.600 121.099 120.570 -0.118 0.000 2.163 182 I HA -0.372 3.798 4.170 0.001 0.000 0.243 182 I C 2.623 178.667 176.117 -0.123 0.000 1.085 182 I CA 1.043 62.277 61.300 -0.109 0.000 1.347 182 I CB -0.280 37.610 38.000 -0.184 0.000 1.044 182 I HN 0.374 nan 8.210 nan 0.000 0.408 183 C N 0.092 119.234 119.300 -0.264 0.000 2.429 183 C HA -0.142 4.319 4.460 0.001 0.000 0.277 183 C C 2.981 177.914 174.990 -0.096 0.000 1.262 183 C CA 1.444 60.313 59.018 -0.248 0.000 1.733 183 C CB -1.234 26.151 27.740 -0.592 0.000 2.010 183 C HN 0.522 nan 8.230 nan 0.000 0.483 184 T N 1.433 115.936 114.554 -0.085 0.000 2.821 184 T HA -0.075 4.276 4.350 0.001 0.000 0.267 184 T C 1.720 176.407 174.700 -0.021 0.000 1.046 184 T CA 1.061 63.181 62.100 0.034 0.000 1.139 184 T CB -0.258 68.658 68.868 0.081 0.000 0.871 184 T HN 0.466 nan 8.240 nan 0.000 0.454 185 L N 0.375 121.576 121.223 -0.037 0.000 2.093 185 L HA -0.100 4.240 4.340 0.001 0.000 0.208 185 L C 2.782 179.549 176.870 -0.172 0.000 1.085 185 L CA 0.899 55.695 54.840 -0.073 0.000 0.755 185 L CB -0.542 41.530 42.059 0.023 0.000 0.904 185 L HN 0.392 nan 8.230 nan 0.000 0.435 186 C N -0.437 118.828 119.300 -0.060 0.000 2.453 186 C HA -0.126 4.335 4.460 0.001 0.000 0.277 186 C C 2.747 177.648 174.990 -0.148 0.000 1.262 186 C CA 0.376 59.364 59.018 -0.050 0.000 1.718 186 C CB -0.624 27.163 27.740 0.080 0.000 2.031 186 C HN 0.421 nan 8.230 nan 0.000 0.480 187 K N 1.576 121.928 120.400 -0.079 0.000 2.020 187 K HA -0.204 4.117 4.320 0.001 0.000 0.212 187 K C 2.246 178.761 176.600 -0.141 0.000 1.050 187 K CA 2.231 58.476 56.287 -0.069 0.000 0.929 187 K CB -0.395 32.103 32.500 -0.003 0.000 0.714 187 K HN 0.647 nan 8.250 nan 0.000 0.443 188 S N 0.536 116.135 115.700 -0.168 0.000 2.453 188 S HA -0.020 4.451 4.470 0.001 0.000 0.231 188 S C 1.353 175.757 174.600 -0.327 0.000 1.005 188 S CA 0.814 58.898 58.200 -0.193 0.000 0.949 188 S CB -0.021 63.092 63.200 -0.144 0.000 0.774 188 S HN 0.193 nan 8.310 nan 0.000 0.510 189 N N 1.208 119.569 118.700 -0.564 0.000 2.236 189 N HA 0.223 4.964 4.740 0.001 0.000 0.196 189 N C 1.066 176.029 175.510 -0.912 0.000 1.114 189 N CA 0.674 53.160 53.050 -0.940 0.000 0.859 189 N CB 0.361 37.678 38.487 -1.950 0.000 0.982 189 N HN 0.630 nan 8.380 nan 0.000 0.493 190 G N 0.574 109.060 108.800 -0.523 0.000 2.249 190 G HA2 -0.229 3.731 3.960 0.001 0.000 0.273 190 G HA3 -0.229 3.731 3.960 0.001 0.000 0.273 190 G C -0.348 174.384 174.900 -0.280 0.000 1.036 190 G CA 0.008 44.930 45.100 -0.298 0.000 0.824 190 G HN 0.188 nan 8.290 nan 0.000 0.504 191 W N -0.882 120.239 121.300 -0.300 0.000 2.332 191 W HA 0.671 5.332 4.660 0.002 0.000 0.351 191 W C 0.978 177.435 176.519 -0.103 0.000 1.195 191 W CA -2.589 54.506 57.345 -0.417 0.000 1.334 191 W CB 0.250 29.547 29.460 -0.272 0.000 1.206 191 W HN 0.194 nan 8.180 nan 0.000 0.637 192 I N 2.484 123.250 120.570 0.326 0.000 2.683 192 I HA -0.079 4.091 4.170 0.001 0.000 0.286 192 I C -0.301 175.875 176.117 0.099 0.000 1.175 192 I CA -0.107 61.271 61.300 0.130 0.000 1.429 192 I CB 0.233 38.199 38.000 -0.057 0.000 1.371 192 I HN 0.039 nan 8.210 nan 0.000 0.569 193 L N 10.119 131.365 121.223 0.039 0.000 2.375 193 L HA 0.434 4.775 4.340 0.001 0.000 0.271 193 L C -1.967 174.892 176.870 -0.019 0.000 1.107 193 L CA -1.421 53.429 54.840 0.016 0.000 0.806 193 L CB 0.235 42.303 42.059 0.016 0.000 1.146 193 L HN 0.503 nan 8.230 nan 0.000 0.447 194 P HA 0.130 nan 4.420 nan 0.000 0.271 194 P C -0.081 177.174 177.300 -0.075 0.000 1.216 194 P CA -0.199 62.842 63.100 -0.099 0.000 0.776 194 P CB 0.747 32.359 31.700 -0.147 0.000 0.881 195 T N -1.571 112.923 114.554 -0.100 0.000 3.016 195 T HA 0.271 4.621 4.350 0.001 0.000 0.271 195 T C 0.264 174.895 174.700 -0.114 0.000 0.968 195 T CA -0.106 61.949 62.100 -0.075 0.000 0.891 195 T CB -0.010 68.823 68.868 -0.057 0.000 1.149 195 T HN 0.176 nan 8.240 nan 0.000 0.524 196 V N 1.458 121.260 119.914 -0.187 0.000 2.686 196 V HA 0.559 4.680 4.120 0.001 0.000 0.306 196 V C -1.683 174.335 176.094 -0.126 0.000 1.065 196 V CA -1.376 60.765 62.300 -0.265 0.000 0.894 196 V CB 2.059 33.562 31.823 -0.533 0.000 1.004 196 V HN 0.441 nan 8.190 nan 0.000 0.424 197 Y N 3.210 123.405 120.300 -0.176 0.000 2.364 197 Y HA 0.591 5.143 4.550 0.002 0.000 0.340 197 Y C 0.008 175.778 175.900 -0.217 0.000 0.975 197 Y CA -0.308 57.740 58.100 -0.086 0.000 1.089 197 Y CB 1.845 40.306 38.460 0.001 0.000 1.192 197 Y HN 0.696 nan 8.280 nan 0.000 0.454 198 Q N 4.575 124.137 119.800 -0.395 0.000 2.347 198 Q HA 0.639 4.980 4.340 0.001 0.000 0.262 198 Q C -1.054 174.858 176.000 -0.147 0.000 0.980 198 Q CA -0.652 54.969 55.803 -0.303 0.000 0.867 198 Q CB 1.241 29.720 28.738 -0.431 0.000 1.242 198 Q HN 0.957 nan 8.270 nan 0.000 0.453 199 G N 2.899 111.634 108.800 -0.108 0.000 2.642 199 G HA2 0.400 4.361 3.960 0.001 0.000 0.293 199 G HA3 0.400 4.361 3.960 0.001 0.000 0.293 199 G C -1.279 173.436 174.900 -0.309 0.000 1.341 199 G CA -0.916 44.359 45.100 0.292 0.000 0.916 199 G HN 0.671 nan 8.290 nan 0.000 0.474 200 M N 1.958 121.246 119.600 -0.520 0.000 2.292 200 M HA 0.417 4.897 4.480 0.001 0.000 0.342 200 M C -1.707 174.610 176.300 0.028 0.000 1.538 200 M CA -0.243 54.607 55.300 -0.750 0.000 1.163 200 M CB 0.091 32.542 32.600 -0.248 0.000 1.823 200 M HN 0.501 nan 8.290 nan 0.000 0.462 201 Y N 5.860 126.101 120.300 -0.098 0.000 2.401 201 Y HA 0.473 5.023 4.550 0.001 0.000 0.330 201 Y C -1.466 174.443 175.900 0.015 0.000 1.071 201 Y CA -1.350 56.772 58.100 0.037 0.000 1.049 201 Y CB 1.191 39.786 38.460 0.226 0.000 1.239 201 Y HN 0.883 nan 8.280 nan 0.000 0.437 202 N N 1.938 120.527 118.700 -0.184 0.000 3.020 202 N HA 0.547 5.287 4.740 0.001 0.000 0.248 202 N C -0.068 175.014 175.510 -0.713 0.000 1.480 202 N CA -0.292 52.531 53.050 -0.378 0.000 0.874 202 N CB 0.617 38.977 38.487 -0.212 0.000 1.433 202 N HN 0.452 nan 8.380 nan 0.000 0.530 203 A N -0.252 121.957 122.820 -1.018 0.000 1.986 203 A HA 0.001 4.322 4.320 0.001 0.000 0.220 203 A C 1.939 178.962 177.584 -0.935 0.000 1.171 203 A CA 2.896 53.866 52.037 -1.778 0.000 0.640 203 A CB -1.321 16.556 19.000 -1.871 0.000 0.811 203 A HN 1.275 nan 8.150 nan 0.000 0.451 204 I N -1.730 118.585 120.570 -0.424 0.000 3.941 204 I HA 0.429 4.600 4.170 0.001 0.000 0.335 204 I C 0.649 176.853 176.117 0.145 0.000 1.402 204 I CA 0.913 62.177 61.300 -0.061 0.000 1.112 204 I CB -0.754 37.237 38.000 -0.016 0.000 1.043 204 I HN 0.126 nan 8.210 nan 0.000 0.395 205 T N 0.877 115.384 114.554 -0.079 0.000 3.089 205 T HA 0.481 4.831 4.350 0.001 0.000 0.340 205 T C 0.284 174.878 174.700 -0.176 0.000 1.008 205 T CA -0.353 61.786 62.100 0.064 0.000 1.096 205 T CB 0.418 69.450 68.868 0.272 0.000 1.024 205 T HN 0.569 nan 8.240 nan 0.000 0.477 206 R N 1.324 121.432 120.500 -0.653 0.000 2.690 206 R HA 0.226 4.567 4.340 0.001 0.000 0.419 206 R C 1.543 177.644 176.300 -0.333 0.000 1.090 206 R CA -0.292 55.436 56.100 -0.620 0.000 1.064 206 R CB 0.574 30.113 30.300 -1.268 0.000 1.391 206 R HN 0.490 nan 8.270 nan 0.000 0.586 207 Q N 1.300 121.096 119.800 -0.007 0.000 2.167 207 Q HA -0.109 4.232 4.340 0.001 0.000 0.202 207 Q C 1.962 177.935 176.000 -0.045 0.000 0.970 207 Q CA 1.787 57.696 55.803 0.175 0.000 0.855 207 Q CB 0.260 29.233 28.738 0.392 0.000 0.911 207 Q HN 0.344 nan 8.270 nan 0.000 0.438 208 V N -1.508 118.214 119.914 -0.320 0.000 2.469 208 V HA -0.267 3.854 4.120 0.001 0.000 0.251 208 V C 1.655 177.335 176.094 -0.689 0.000 1.064 208 V CA 2.097 63.989 62.300 -0.680 0.000 1.066 208 V CB -0.823 30.578 31.823 -0.705 0.000 0.667 208 V HN 0.303 nan 8.190 nan 0.000 0.461 209 E N 0.778 120.502 120.200 -0.793 0.000 2.118 209 E HA -0.181 4.169 4.350 0.001 0.000 0.195 209 E C 2.330 178.744 176.600 -0.310 0.000 0.992 209 E CA 2.031 57.981 56.400 -0.750 0.000 0.804 209 E CB -0.435 28.945 29.700 -0.535 0.000 0.741 209 E HN 0.754 nan 8.360 nan 0.000 0.458 210 T N 0.518 114.987 114.554 -0.143 0.000 2.737 210 T HA -0.117 4.234 4.350 0.001 0.000 0.265 210 T C 1.614 176.319 174.700 0.007 0.000 1.038 210 T CA 1.306 63.398 62.100 -0.014 0.000 1.144 210 T CB -0.043 68.870 68.868 0.075 0.000 0.866 210 T HN 0.202 nan 8.240 nan 0.000 0.434 211 E N -0.570 119.641 120.200 0.017 0.000 2.406 211 E HA 0.219 4.570 4.350 0.001 0.000 0.204 211 E C 1.876 178.493 176.600 0.028 0.000 0.820 211 E CA -0.163 56.270 56.400 0.055 0.000 1.136 211 E CB -0.030 29.748 29.700 0.129 0.000 1.129 211 E HN 0.091 nan 8.360 nan 0.000 0.530 212 L N 0.898 122.084 121.223 -0.062 0.000 2.017 212 L HA -0.121 4.219 4.340 0.001 0.000 0.208 212 L C 1.922 178.774 176.870 -0.031 0.000 1.073 212 L CA 1.757 56.518 54.840 -0.131 0.000 0.745 212 L CB -0.450 41.336 42.059 -0.454 0.000 0.894 212 L HN 0.008 nan 8.230 nan 0.000 0.432 213 F N 0.150 119.909 119.950 -0.317 0.000 2.075 213 F HA -0.077 4.450 4.527 0.000 0.000 0.297 213 F C -0.126 175.593 175.800 -0.136 0.000 1.113 213 F CA 1.314 59.152 58.000 -0.270 0.000 1.218 213 F CB -2.448 36.355 39.000 -0.329 0.000 0.984 213 F HN 0.152 nan 8.300 nan 0.000 0.472 214 P HA -0.221 nan 4.420 nan 0.000 0.216 214 P C 2.136 179.470 177.300 0.056 0.000 1.154 214 P CA 1.860 64.990 63.100 0.049 0.000 0.865 214 P CB -0.301 31.421 31.700 0.036 0.000 0.789 215 C N -1.182 118.163 119.300 0.076 0.000 2.436 215 C HA -0.108 4.353 4.460 0.001 0.000 0.277 215 C C 2.647 177.768 174.990 0.218 0.000 1.241 215 C CA 0.706 59.826 59.018 0.170 0.000 1.721 215 C CB -1.801 26.035 27.740 0.159 0.000 2.043 215 C HN 0.079 nan 8.230 nan 0.000 0.472 216 L N 0.647 121.904 121.223 0.055 0.000 2.042 216 L HA -0.133 4.207 4.340 0.001 0.000 0.210 216 L C 3.023 179.884 176.870 -0.014 0.000 1.076 216 L CA 1.487 56.330 54.840 0.006 0.000 0.749 216 L CB -0.739 41.224 42.059 -0.160 0.000 0.893 216 L HN 0.325 nan 8.230 nan 0.000 0.432 217 R N -0.982 119.473 120.500 -0.076 0.000 2.120 217 R HA -0.168 4.172 4.340 0.001 0.000 0.234 217 R C 2.161 178.405 176.300 -0.094 0.000 1.123 217 R CA 1.161 57.172 56.100 -0.148 0.000 0.975 217 R CB -0.994 29.211 30.300 -0.157 0.000 0.866 217 R HN 0.543 nan 8.270 nan 0.000 0.446 218 H N -0.361 118.634 119.070 -0.125 0.000 2.389 218 H HA -0.049 4.508 4.556 0.001 0.000 0.299 218 H C 0.905 176.027 175.328 -0.343 0.000 1.081 218 H CA 1.287 57.188 56.048 -0.245 0.000 1.345 218 H CB 0.097 29.669 29.762 -0.317 0.000 1.393 218 H HN 0.085 nan 8.280 nan 0.000 0.520 219 F N -0.255 119.685 119.950 -0.018 0.000 2.727 219 F HA 0.232 4.759 4.527 0.001 0.000 0.302 219 F C 1.770 177.519 175.800 -0.086 0.000 1.097 219 F CA 0.697 58.663 58.000 -0.057 0.000 1.330 219 F CB 0.575 39.589 39.000 0.023 0.000 1.084 219 F HN 0.324 nan 8.300 nan 0.000 0.578 220 G N 1.012 109.825 108.800 0.021 0.000 2.160 220 G HA2 -0.277 3.684 3.960 0.001 0.000 0.244 220 G HA3 -0.277 3.684 3.960 0.001 0.000 0.244 220 G C -0.197 174.699 174.900 -0.007 0.000 1.022 220 G CA -0.383 44.697 45.100 -0.033 0.000 0.741 220 G HN 0.155 nan 8.290 nan 0.000 0.508 221 L N 0.594 121.824 121.223 0.012 0.000 2.350 221 L HA 0.634 4.974 4.340 0.001 0.000 0.275 221 L C 1.291 178.151 176.870 -0.015 0.000 1.099 221 L CA -0.649 54.192 54.840 0.001 0.000 0.808 221 L CB 0.956 43.034 42.059 0.032 0.000 1.149 221 L HN 0.463 nan 8.230 nan 0.000 0.442 222 R N 1.780 122.277 120.500 -0.005 0.000 2.536 222 R HA 0.538 4.878 4.340 0.001 0.000 0.279 222 R C -1.115 175.231 176.300 0.076 0.000 1.001 222 R CA -0.558 55.573 56.100 0.052 0.000 1.027 222 R CB 0.949 31.314 30.300 0.109 0.000 1.096 222 R HN 0.399 nan 8.270 nan 0.000 0.502 223 F N 2.566 122.516 119.950 0.000 0.000 2.427 223 F HA 0.385 4.914 4.527 0.002 0.000 0.346 223 F C -1.328 174.684 175.800 0.354 0.000 1.120 223 F CA -0.922 57.108 58.000 0.050 0.000 1.033 223 F CB 1.049 39.887 39.000 -0.270 0.000 1.126 223 F HN 0.393 nan 8.300 nan 0.000 0.462 224 Y N 4.792 124.870 120.300 -0.371 0.000 2.331 224 Y HA 0.604 5.154 4.550 0.001 0.000 0.338 224 Y C 0.218 175.907 175.900 -0.351 0.000 0.976 224 Y CA -1.875 56.118 58.100 -0.179 0.000 1.137 224 Y CB 1.136 39.568 38.460 -0.047 0.000 1.172 224 Y HN 0.713 nan 8.280 nan 0.000 0.478 225 A N 5.587 128.504 122.820 0.161 0.000 2.328 225 A HA 0.645 4.966 4.320 0.001 0.000 0.284 225 A C -0.652 177.053 177.584 0.202 0.000 1.160 225 A CA -0.325 51.876 52.037 0.273 0.000 0.818 225 A CB -0.371 18.905 19.000 0.459 0.000 1.087 225 A HN 0.612 nan 8.150 nan 0.000 0.504 226 F N 0.543 120.584 119.950 0.151 0.000 2.613 226 F HA 0.609 5.137 4.527 0.002 0.000 0.342 226 F C 0.407 176.313 175.800 0.177 0.000 1.066 226 F CA -1.360 56.708 58.000 0.112 0.000 1.002 226 F CB 0.630 39.663 39.000 0.056 0.000 1.319 226 F HN 0.717 nan 8.300 nan 0.000 0.495 227 N N 0.278 119.245 118.700 0.446 0.000 2.721 227 N HA -0.144 4.596 4.740 0.001 0.000 0.249 227 N C -2.135 173.444 175.510 0.114 0.000 1.072 227 N CA 0.431 53.669 53.050 0.312 0.000 0.710 227 N CB -0.840 37.902 38.487 0.426 0.000 0.993 227 N HN 0.575 nan 8.380 nan 0.000 0.547 228 P HA -0.128 nan 4.420 nan 0.000 0.222 228 P C 0.855 178.141 177.300 -0.023 0.000 1.147 228 P CA 1.093 64.202 63.100 0.015 0.000 0.790 228 P CB 0.217 31.935 31.700 0.030 0.000 0.780 229 L N -1.252 119.974 121.223 0.004 0.000 2.818 229 L HA 0.423 4.764 4.340 0.001 0.000 0.243 229 L C 0.699 177.527 176.870 -0.071 0.000 1.185 229 L CA -0.324 54.508 54.840 -0.013 0.000 0.988 229 L CB -0.498 41.587 42.059 0.044 0.000 1.292 229 L HN -0.139 nan 8.230 nan 0.000 0.519 230 A N 0.507 123.216 122.820 -0.186 0.000 2.560 230 A HA -0.139 4.181 4.320 0.001 0.000 0.299 230 A C 1.469 178.983 177.584 -0.116 0.000 1.484 230 A CA 0.801 52.482 52.037 -0.593 0.000 0.749 230 A CB -1.865 16.580 19.000 -0.924 0.000 1.072 230 A HN 1.035 nan 8.150 nan 0.000 0.426 231 G N -2.034 106.851 108.800 0.140 0.000 2.155 231 G HA2 0.212 4.173 3.960 0.001 0.000 0.257 231 G HA3 0.212 4.173 3.960 0.001 0.000 0.257 231 G C 1.178 176.273 174.900 0.325 0.000 0.983 231 G CA 0.978 46.188 45.100 0.183 0.000 0.676 231 G HN 3.003 nan 8.290 nan 0.000 0.528 232 G N -1.616 107.347 108.800 0.271 0.000 2.213 232 G HA2 -0.135 3.826 3.960 0.001 0.000 0.226 232 G HA3 -0.135 3.826 3.960 0.001 0.000 0.226 232 G C 1.157 176.265 174.900 0.347 0.000 0.992 232 G CA 0.929 46.219 45.100 0.316 0.000 0.632 232 G HN 1.435 nan 8.290 nan 0.000 0.511 233 L N 0.802 122.191 121.223 0.276 0.000 2.079 233 L HA 0.223 4.563 4.340 0.001 0.000 0.210 233 L C 2.549 179.401 176.870 -0.029 0.000 1.081 233 L CA 2.332 57.190 54.840 0.030 0.000 0.752 233 L CB -0.222 41.694 42.059 -0.239 0.000 0.896 233 L HN 0.409 nan 8.230 nan 0.000 0.433 234 L N -0.959 120.246 121.223 -0.032 0.000 2.610 234 L HA -0.068 4.273 4.340 0.001 0.000 0.232 234 L C 2.157 179.037 176.870 0.016 0.000 1.149 234 L CA 0.915 55.740 54.840 -0.026 0.000 0.872 234 L CB -0.882 41.156 42.059 -0.034 0.000 0.992 234 L HN 0.458 nan 8.230 nan 0.000 0.447 235 T N -3.770 110.804 114.554 0.032 0.000 3.035 235 T HA 0.015 4.365 4.350 0.001 0.000 0.268 235 T C 1.593 176.289 174.700 -0.007 0.000 1.109 235 T CA 0.648 62.759 62.100 0.018 0.000 1.119 235 T CB -0.028 68.848 68.868 0.013 0.000 0.900 235 T HN 0.449 nan 8.240 nan 0.000 0.503 236 G N 2.438 111.235 108.800 -0.005 0.000 2.143 236 G HA2 -0.333 3.628 3.960 0.001 0.000 0.248 236 G HA3 -0.333 3.628 3.960 0.001 0.000 0.248 236 G C 0.685 175.579 174.900 -0.010 0.000 0.991 236 G CA 0.594 45.695 45.100 0.002 0.000 0.689 236 G HN 0.806 nan 8.290 nan 0.000 0.522 237 K N -0.932 119.406 120.400 -0.102 0.000 2.400 237 K HA 0.205 4.525 4.320 0.001 0.000 0.194 237 K C 0.413 176.890 176.600 -0.206 0.000 1.033 237 K CA 0.156 56.320 56.287 -0.206 0.000 1.021 237 K CB 0.228 32.526 32.500 -0.336 0.000 0.808 237 K HN 0.380 nan 8.250 nan 0.000 0.505 238 Y N 1.409 121.790 120.300 0.135 0.000 2.453 238 Y HA 0.510 5.060 4.550 -0.001 0.000 0.326 238 Y C 0.497 176.519 175.900 0.202 0.000 1.186 238 Y CA -0.733 57.491 58.100 0.207 0.000 1.200 238 Y CB 1.268 39.874 38.460 0.244 0.000 1.247 238 Y HN -0.022 nan 8.280 nan 0.000 0.482 239 K N 0.316 120.842 120.400 0.210 0.000 2.371 239 K HA 0.324 4.645 4.320 0.001 0.000 0.251 239 K C -0.096 176.172 176.600 -0.554 0.000 0.934 239 K CA -0.882 55.314 56.287 -0.152 0.000 0.798 239 K CB 0.466 32.944 32.500 -0.036 0.000 1.204 239 K HN 0.826 nan 8.250 nan 0.000 0.427 240 Y N 1.198 120.600 120.300 -1.496 0.000 2.181 240 Y HA -0.265 4.286 4.550 0.002 0.000 0.284 240 Y C 1.996 177.835 175.900 -0.102 0.000 1.179 240 Y CA 3.223 60.605 58.100 -1.196 0.000 1.179 240 Y CB 0.146 38.080 38.460 -0.877 0.000 0.973 240 Y HN 0.683 nan 8.280 nan 0.000 0.519 241 E N -0.207 119.947 120.200 -0.077 0.000 2.516 241 E HA -0.127 4.223 4.350 0.001 0.000 0.199 241 E C 1.295 177.889 176.600 -0.010 0.000 1.069 241 E CA 0.785 57.170 56.400 -0.024 0.000 0.876 241 E CB -0.427 29.284 29.700 0.018 0.000 0.843 241 E HN 0.633 nan 8.360 nan 0.000 0.530 242 D N 0.625 121.081 120.400 0.094 0.000 2.224 242 D HA -0.130 4.511 4.640 0.001 0.000 0.205 242 D C 2.127 178.358 176.300 -0.114 0.000 0.965 242 D CA 1.444 55.475 54.000 0.052 0.000 0.852 242 D CB -0.289 40.655 40.800 0.239 0.000 0.947 242 D HN 0.459 nan 8.370 nan 0.000 0.494 243 K N 0.689 121.054 120.400 -0.059 0.000 2.152 243 K HA -0.120 4.201 4.320 0.001 0.000 0.206 243 K C 1.247 177.769 176.600 -0.129 0.000 1.048 243 K CA 1.269 57.462 56.287 -0.157 0.000 0.933 243 K CB -0.678 31.614 32.500 -0.347 0.000 0.721 243 K HN 0.154 nan 8.250 nan 0.000 0.447 244 D N -0.270 120.062 120.400 -0.114 0.000 2.305 244 D HA 0.185 4.825 4.640 0.001 0.000 0.206 244 D C 1.668 177.918 176.300 -0.083 0.000 0.974 244 D CA 1.296 55.248 54.000 -0.079 0.000 0.871 244 D CB 0.385 41.155 40.800 -0.050 0.000 0.947 244 D HN 0.558 nan 8.370 nan 0.000 0.516 245 G N 0.264 108.999 108.800 -0.109 0.000 2.465 245 G HA2 0.147 4.107 3.960 0.001 0.000 0.178 245 G HA3 0.147 4.107 3.960 0.001 0.000 0.178 245 G C 1.621 176.433 174.900 -0.146 0.000 1.591 245 G CA 0.683 45.723 45.100 -0.101 0.000 0.689 245 G HN 0.242 nan 8.290 nan 0.000 0.708 246 K N 0.258 120.567 120.400 -0.152 0.000 2.057 246 K HA 0.013 4.333 4.320 0.001 0.000 0.207 246 K C 1.228 177.650 176.600 -0.298 0.000 1.049 246 K CA 1.785 57.975 56.287 -0.163 0.000 0.931 246 K CB -1.267 31.175 32.500 -0.096 0.000 0.714 246 K HN 0.595 nan 8.250 nan 0.000 0.440 247 Q N 0.462 119.907 119.800 -0.591 0.000 2.426 247 Q HA -0.106 4.234 4.340 0.001 0.000 0.359 247 Q C -2.223 173.354 176.000 -0.705 0.000 1.381 247 Q CA 0.114 55.200 55.803 -1.196 0.000 1.060 247 Q CB -1.549 26.766 28.738 -0.704 0.000 1.253 247 Q HN 0.572 nan 8.270 nan 0.000 0.363 248 P HA 0.140 nan 4.420 nan 0.000 0.276 248 P C 0.326 177.744 177.300 0.197 0.000 1.264 248 P CA 0.252 63.349 63.100 -0.005 0.000 0.769 248 P CB 0.479 32.268 31.700 0.149 0.000 0.840 249 V N 3.395 123.394 119.914 0.142 0.000 2.536 249 V HA 0.290 4.410 4.120 0.001 0.000 0.287 249 V C 1.095 177.331 176.094 0.237 0.000 0.979 249 V CA 1.558 63.969 62.300 0.184 0.000 1.161 249 V CB -1.121 30.764 31.823 0.103 0.000 0.915 249 V HN 0.825 nan 8.190 nan 0.000 0.467 250 G N 3.472 112.453 108.800 0.301 0.000 2.588 250 G HA2 0.420 4.381 3.960 0.001 0.000 0.281 250 G HA3 0.420 4.381 3.960 0.001 0.000 0.281 250 G C 0.473 175.489 174.900 0.193 0.000 1.223 250 G CA 0.190 45.466 45.100 0.294 0.000 0.871 250 G HN 0.794 nan 8.290 nan 0.000 0.492 251 R N -0.621 119.981 120.500 0.170 0.000 2.120 251 R HA 0.150 4.490 4.340 0.001 0.000 0.234 251 R C 1.655 177.768 176.300 -0.313 0.000 1.123 251 R CA 1.925 57.934 56.100 -0.151 0.000 0.975 251 R CB -0.624 29.501 30.300 -0.292 0.000 0.866 251 R HN 0.371 nan 8.270 nan 0.000 0.446 252 F N -1.587 118.279 119.950 -0.141 0.000 2.727 252 F HA 0.337 4.865 4.527 0.001 0.000 0.302 252 F C -0.344 174.879 175.800 -0.961 0.000 1.097 252 F CA -0.193 57.503 58.000 -0.506 0.000 1.330 252 F CB 0.460 39.055 39.000 -0.675 0.000 1.084 252 F HN -0.194 nan 8.300 nan 0.000 0.578 253 F N -0.428 119.569 119.950 0.079 0.000 2.588 253 F HA 0.548 5.075 4.527 -0.001 0.000 0.314 253 F C 0.643 176.453 175.800 0.017 0.000 1.134 253 F CA -1.570 56.438 58.000 0.014 0.000 0.961 253 F CB 1.739 40.744 39.000 0.008 0.000 1.239 253 F HN -0.108 nan 8.300 nan 0.000 0.448 254 G N 2.296 111.194 108.800 0.163 0.000 2.182 254 G HA2 -0.244 3.717 3.960 0.001 0.000 0.248 254 G HA3 -0.244 3.717 3.960 0.001 0.000 0.248 254 G C -0.737 174.193 174.900 0.050 0.000 1.042 254 G CA 0.302 45.458 45.100 0.093 0.000 0.775 254 G HN 1.103 nan 8.290 nan 0.000 0.501 255 N N -3.192 115.523 118.700 0.025 0.000 2.732 255 N HA 0.641 5.382 4.740 0.001 0.000 0.259 255 N C 0.935 176.417 175.510 -0.046 0.000 1.402 255 N CA -0.117 52.939 53.050 0.010 0.000 0.829 255 N CB 0.299 38.817 38.487 0.053 0.000 1.495 255 N HN -0.121 nan 8.380 nan 0.000 0.511 256 T N -0.944 113.541 114.554 -0.115 0.000 2.685 256 T HA -0.173 4.177 4.350 0.001 0.000 0.268 256 T C 0.318 174.746 174.700 -0.453 0.000 1.034 256 T CA 1.792 63.675 62.100 -0.361 0.000 1.149 256 T CB -0.387 68.139 68.868 -0.570 0.000 0.860 256 T HN 0.612 nan 8.240 nan 0.000 0.449 257 W N 0.770 122.071 121.300 0.002 0.000 3.278 257 W HA 0.626 5.283 4.660 -0.004 0.000 0.308 257 W C 2.267 178.799 176.519 0.021 0.000 1.253 257 W CA -0.283 57.084 57.345 0.037 0.000 1.759 257 W CB -0.408 29.113 29.460 0.103 0.000 1.093 257 W HN 0.206 nan 8.180 nan 0.000 0.648 258 A N 0.993 123.864 122.820 0.084 0.000 1.884 258 A HA -0.341 3.980 4.320 0.001 0.000 0.219 258 A C 1.875 179.423 177.584 -0.061 0.000 1.197 258 A CA 2.394 54.403 52.037 -0.046 0.000 0.637 258 A CB -0.770 18.177 19.000 -0.090 0.000 0.827 258 A HN 0.417 nan 8.150 nan 0.000 0.450 259 E N -0.955 119.216 120.200 -0.048 0.000 2.106 259 E HA -0.180 4.170 4.350 0.001 0.000 0.192 259 E C 2.027 178.622 176.600 -0.008 0.000 0.984 259 E CA 1.222 57.589 56.400 -0.055 0.000 0.806 259 E CB -0.221 29.443 29.700 -0.060 0.000 0.750 259 E HN 0.657 nan 8.360 nan 0.000 0.458 260 M N -0.464 119.163 119.600 0.045 0.000 2.080 260 M HA -0.226 4.255 4.480 0.001 0.000 0.260 260 M C 1.564 177.819 176.300 -0.075 0.000 1.068 260 M CA 1.652 56.963 55.300 0.019 0.000 1.109 260 M CB -0.194 32.483 32.600 0.127 0.000 1.342 260 M HN 0.218 nan 8.290 nan 0.000 0.405 261 Y N 0.302 120.556 120.300 -0.078 0.000 2.274 261 Y HA -0.147 4.405 4.550 0.003 0.000 0.290 261 Y C 2.503 178.428 175.900 0.041 0.000 1.145 261 Y CA 1.613 59.612 58.100 -0.169 0.000 1.203 261 Y CB -0.243 37.895 38.460 -0.536 0.000 0.984 261 Y HN 0.252 nan 8.280 nan 0.000 0.533 262 R N -0.131 120.477 120.500 0.180 0.000 2.075 262 R HA -0.153 4.187 4.340 0.001 0.000 0.232 262 R C 1.773 178.190 176.300 0.196 0.000 1.126 262 R CA 1.417 57.670 56.100 0.255 0.000 0.963 262 R CB -0.314 29.964 30.300 -0.037 0.000 0.858 262 R HN 0.357 nan 8.270 nan 0.000 0.435 263 N N 0.518 119.254 118.700 0.061 0.000 2.289 263 N HA -0.158 4.582 4.740 0.001 0.000 0.184 263 N C 1.657 177.143 175.510 -0.040 0.000 1.016 263 N CA 0.916 53.978 53.050 0.021 0.000 0.872 263 N CB -0.141 38.335 38.487 -0.019 0.000 0.973 263 N HN 0.261 nan 8.380 nan 0.000 0.433 264 R N -0.534 119.885 120.500 -0.136 0.000 2.055 264 R HA -0.012 4.329 4.340 0.001 0.000 0.226 264 R C 1.075 177.147 176.300 -0.381 0.000 1.135 264 R CA 1.237 57.109 56.100 -0.380 0.000 0.959 264 R CB 0.049 29.912 30.300 -0.728 0.000 0.854 264 R HN 0.262 nan 8.270 nan 0.000 0.431 265 Y N -2.841 117.503 120.300 0.073 0.000 2.467 265 Y HA 0.103 4.653 4.550 -0.000 0.000 0.259 265 Y C 0.568 176.328 175.900 -0.235 0.000 1.084 265 Y CA -0.915 57.093 58.100 -0.152 0.000 1.275 265 Y CB 0.491 39.052 38.460 0.169 0.000 1.208 265 Y HN 0.167 nan 8.280 nan 0.000 0.511 266 W N 3.839 125.200 121.300 0.102 0.000 1.438 266 W HA 0.351 5.011 4.660 0.001 0.000 0.455 266 W C -0.314 176.382 176.519 0.293 0.000 0.656 266 W CA 0.122 57.574 57.345 0.180 0.000 2.049 266 W CB -0.547 29.018 29.460 0.175 0.000 1.683 266 W HN -0.116 nan 8.180 nan 0.000 0.228 267 K N 0.150 120.717 120.400 0.279 0.000 2.221 267 K HA 0.547 4.867 4.320 0.001 0.000 0.243 267 K C 0.937 177.734 176.600 0.328 0.000 0.968 267 K CA 0.336 56.844 56.287 0.370 0.000 0.846 267 K CB 0.542 33.235 32.500 0.321 0.000 1.141 267 K HN 0.297 nan 8.250 nan 0.000 0.434 268 E N 0.151 120.357 120.200 0.009 0.000 2.051 268 E HA -0.218 4.133 4.350 0.001 0.000 0.192 268 E C 1.702 178.252 176.600 -0.083 0.000 0.991 268 E CA 1.954 58.130 56.400 -0.373 0.000 0.799 268 E CB -0.828 28.500 29.700 -0.620 0.000 0.748 268 E HN 0.721 nan 8.360 nan 0.000 0.449 269 H N -0.671 118.442 119.070 0.072 0.000 2.456 269 H HA -0.056 4.500 4.556 0.001 0.000 0.296 269 H C 2.095 177.446 175.328 0.038 0.000 1.079 269 H CA 1.605 57.691 56.048 0.064 0.000 1.322 269 H CB -0.092 29.725 29.762 0.092 0.000 1.388 269 H HN 0.627 nan 8.280 nan 0.000 0.538 270 H N -0.622 118.505 119.070 0.095 0.000 2.326 270 H HA -0.078 4.479 4.556 0.001 0.000 0.301 270 H C 1.943 177.182 175.328 -0.149 0.000 1.081 270 H CA 1.377 57.396 56.048 -0.049 0.000 1.334 270 H CB -0.385 29.290 29.762 -0.144 0.000 1.385 270 H HN 0.204 nan 8.280 nan 0.000 0.504 271 F N 0.936 120.907 119.950 0.034 0.000 2.234 271 F HA -0.104 4.423 4.527 0.000 0.000 0.299 271 F C 2.312 178.086 175.800 -0.044 0.000 1.087 271 F CA 1.030 59.000 58.000 -0.050 0.000 1.340 271 F CB -0.149 38.794 39.000 -0.096 0.000 1.031 271 F HN 0.222 nan 8.300 nan 0.000 0.500 272 E N -0.087 120.186 120.200 0.122 0.000 2.070 272 E HA -0.211 4.139 4.350 0.001 0.000 0.197 272 E C 2.603 179.218 176.600 0.025 0.000 1.004 272 E CA 1.177 57.613 56.400 0.060 0.000 0.805 272 E CB -0.678 29.065 29.700 0.071 0.000 0.744 272 E HN 0.480 nan 8.360 nan 0.000 0.451 273 G N 0.989 109.792 108.800 0.005 0.000 2.408 273 G HA2 -0.221 3.740 3.960 0.001 0.000 0.217 273 G HA3 -0.221 3.740 3.960 0.001 0.000 0.217 273 G C 1.592 176.448 174.900 -0.073 0.000 1.150 273 G CA 0.464 45.540 45.100 -0.040 0.000 0.776 273 G HN 0.118 nan 8.290 nan 0.000 0.542 274 I N 1.374 121.902 120.570 -0.069 0.000 2.226 274 I HA -0.187 3.984 4.170 0.001 0.000 0.245 274 I C 3.290 179.365 176.117 -0.071 0.000 1.100 274 I CA 0.988 62.238 61.300 -0.083 0.000 1.374 274 I CB -0.167 37.782 38.000 -0.086 0.000 1.057 274 I HN 0.242 nan 8.210 nan 0.000 0.413 275 A N 0.590 123.397 122.820 -0.022 0.000 1.908 275 A HA -0.231 4.089 4.320 0.001 0.000 0.218 275 A C 2.369 179.920 177.584 -0.054 0.000 1.181 275 A CA 1.564 53.590 52.037 -0.019 0.000 0.627 275 A CB -0.933 18.074 19.000 0.012 0.000 0.818 275 A HN 0.446 nan 8.150 nan 0.000 0.445 276 L N -0.514 120.671 121.223 -0.064 0.000 2.042 276 L HA -0.156 4.185 4.340 0.001 0.000 0.210 276 L C 2.459 179.244 176.870 -0.142 0.000 1.076 276 L CA 1.334 56.126 54.840 -0.081 0.000 0.749 276 L CB -0.145 41.874 42.059 -0.068 0.000 0.893 276 L HN 0.252 nan 8.230 nan 0.000 0.432 277 V N -0.310 119.471 119.914 -0.221 0.000 2.379 277 V HA -0.255 3.865 4.120 0.001 0.000 0.245 277 V C 2.300 178.238 176.094 -0.260 0.000 1.044 277 V CA 1.822 63.901 62.300 -0.369 0.000 1.036 277 V CB -0.348 31.081 31.823 -0.657 0.000 0.664 277 V HN 0.476 nan 8.190 nan 0.000 0.453 278 E N 0.297 120.393 120.200 -0.174 0.000 2.110 278 E HA -0.234 4.116 4.350 0.001 0.000 0.193 278 E C 2.471 179.020 176.600 -0.085 0.000 0.988 278 E CA 1.735 58.066 56.400 -0.115 0.000 0.804 278 E CB -0.224 29.434 29.700 -0.070 0.000 0.745 278 E HN 0.681 nan 8.360 nan 0.000 0.458 279 K N 0.843 121.199 120.400 -0.074 0.000 2.057 279 K HA 0.083 4.404 4.320 0.001 0.000 0.206 279 K C 2.094 178.666 176.600 -0.047 0.000 1.050 279 K CA 1.231 57.489 56.287 -0.048 0.000 0.935 279 K CB -0.885 31.592 32.500 -0.038 0.000 0.715 279 K HN 0.203 nan 8.250 nan 0.000 0.439 280 A N 0.640 123.415 122.820 -0.075 0.000 1.969 280 A HA 0.097 4.418 4.320 0.001 0.000 0.218 280 A C 2.424 179.986 177.584 -0.036 0.000 1.169 280 A CA 1.282 53.283 52.037 -0.060 0.000 0.635 280 A CB -0.288 18.652 19.000 -0.100 0.000 0.810 280 A HN 0.428 nan 8.150 nan 0.000 0.445 281 L N -1.123 120.049 121.223 -0.085 0.000 2.005 281 L HA -0.216 4.125 4.340 0.001 0.000 0.207 281 L C 3.158 180.033 176.870 0.009 0.000 1.072 281 L CA 1.637 56.423 54.840 -0.090 0.000 0.744 281 L CB -0.727 41.230 42.059 -0.171 0.000 0.895 281 L HN 0.416 nan 8.230 nan 0.000 0.433 282 Q N -0.765 119.033 119.800 -0.002 0.000 2.135 282 Q HA -0.184 4.156 4.340 0.001 0.000 0.204 282 Q C 2.349 178.381 176.000 0.053 0.000 0.981 282 Q CA 1.285 57.105 55.803 0.028 0.000 0.856 282 Q CB -0.736 28.006 28.738 0.007 0.000 0.902 282 Q HN 0.712 nan 8.270 nan 0.000 0.425 283 A N 0.448 123.293 122.820 0.042 0.000 1.877 283 A HA 0.049 4.370 4.320 0.001 0.000 0.216 283 A C 2.311 179.934 177.584 0.065 0.000 1.186 283 A CA 1.847 53.909 52.037 0.041 0.000 0.620 283 A CB -0.768 18.246 19.000 0.023 0.000 0.822 283 A HN 0.566 nan 8.150 nan 0.000 0.443 284 A N -3.110 119.783 122.820 0.122 0.000 2.132 284 A HA 0.329 4.650 4.320 0.001 0.000 0.213 284 A C 1.702 179.355 177.584 0.114 0.000 1.154 284 A CA 0.958 53.073 52.037 0.129 0.000 0.753 284 A CB -0.210 18.904 19.000 0.189 0.000 0.826 284 A HN 0.535 nan 8.150 nan 0.000 0.469 285 Y N -1.629 118.668 120.300 -0.005 0.000 2.526 285 Y HA 0.386 4.937 4.550 0.002 0.000 0.265 285 Y C 1.856 177.756 175.900 -0.001 0.000 1.092 285 Y CA 0.054 58.154 58.100 -0.000 0.000 1.277 285 Y CB 0.072 38.534 38.460 0.003 0.000 1.228 285 Y HN 0.451 nan 8.280 nan 0.000 0.507 286 G N 1.147 110.037 108.800 0.151 0.000 2.531 286 G HA2 -0.359 3.602 3.960 0.001 0.000 0.274 286 G HA3 -0.359 3.602 3.960 0.001 0.000 0.274 286 G C 1.452 176.396 174.900 0.072 0.000 1.159 286 G CA 0.705 45.853 45.100 0.080 0.000 0.969 286 G HN 0.644 nan 8.290 nan 0.000 0.554 287 A N -0.773 122.078 122.820 0.053 0.000 1.933 287 A HA 0.363 4.684 4.320 0.001 0.000 0.218 287 A C 2.860 180.478 177.584 0.057 0.000 1.175 287 A CA 3.117 55.180 52.037 0.043 0.000 0.628 287 A CB -1.071 17.948 19.000 0.031 0.000 0.814 287 A HN 2.422 nan 8.150 nan 0.000 0.444 288 S N -0.387 115.362 115.700 0.081 0.000 2.720 288 S HA 0.574 5.044 4.470 0.001 0.000 0.222 288 S C 0.907 175.599 174.600 0.153 0.000 0.958 288 S CA 0.475 58.737 58.200 0.104 0.000 0.943 288 S CB -0.800 62.462 63.200 0.103 0.000 0.779 288 S HN 0.963 nan 8.310 nan 0.000 0.526 289 A N 2.885 125.778 122.820 0.122 0.000 2.511 289 A HA 0.529 4.849 4.320 0.001 0.000 0.242 289 A C -1.755 175.811 177.584 -0.031 0.000 1.069 289 A CA -0.930 51.134 52.037 0.045 0.000 0.763 289 A CB -0.099 18.906 19.000 0.009 0.000 1.001 289 A HN 0.391 nan 8.150 nan 0.000 0.498 290 P HA 0.264 nan 4.420 nan 0.000 0.276 290 P C 0.060 177.317 177.300 -0.071 0.000 1.244 290 P CA -0.352 62.700 63.100 -0.078 0.000 0.801 290 P CB 0.862 32.501 31.700 -0.102 0.000 1.006 291 S N 0.859 116.542 115.700 -0.029 0.000 2.566 291 S HA 0.048 4.519 4.470 0.001 0.000 0.280 291 S C 1.202 175.793 174.600 -0.014 0.000 1.343 291 S CA -0.306 57.883 58.200 -0.018 0.000 1.036 291 S CB -0.050 63.151 63.200 0.000 0.000 0.866 291 S HN 0.634 nan 8.310 nan 0.000 0.526 292 M N 0.323 119.918 119.600 -0.009 0.000 2.495 292 M HA 0.157 4.638 4.480 0.001 0.000 0.237 292 M C 1.134 177.472 176.300 0.063 0.000 1.131 292 M CA 0.220 55.531 55.300 0.019 0.000 1.032 292 M CB -0.702 31.886 32.600 -0.019 0.000 1.513 292 M HN 0.621 nan 8.290 nan 0.000 0.488 293 T N 0.347 114.927 114.554 0.044 0.000 2.652 293 T HA -0.152 4.199 4.350 0.001 0.000 0.267 293 T C 1.959 176.708 174.700 0.081 0.000 1.039 293 T CA 2.159 64.293 62.100 0.057 0.000 1.153 293 T CB -0.303 68.590 68.868 0.042 0.000 0.863 293 T HN 0.610 nan 8.240 nan 0.000 0.428 294 S N 0.632 116.373 115.700 0.069 0.000 2.355 294 S HA -0.038 4.433 4.470 0.001 0.000 0.222 294 S C 2.432 177.106 174.600 0.123 0.000 1.031 294 S CA 1.249 59.498 58.200 0.082 0.000 0.993 294 S CB -0.607 62.622 63.200 0.048 0.000 0.859 294 S HN 0.517 nan 8.310 nan 0.000 0.453 295 A N 0.541 123.434 122.820 0.121 0.000 1.883 295 A HA -0.105 4.216 4.320 0.001 0.000 0.217 295 A C 2.362 180.142 177.584 0.328 0.000 1.186 295 A CA 2.408 54.574 52.037 0.215 0.000 0.624 295 A CB -1.591 17.511 19.000 0.170 0.000 0.822 295 A HN 0.580 nan 8.150 nan 0.000 0.444 296 T N 0.368 115.086 114.554 0.275 0.000 2.746 296 T HA -0.077 4.274 4.350 0.001 0.000 0.267 296 T C 1.824 176.579 174.700 0.091 0.000 1.039 296 T CA 1.465 63.631 62.100 0.110 0.000 1.142 296 T CB -0.366 68.548 68.868 0.077 0.000 0.866 296 T HN 0.360 nan 8.240 nan 0.000 0.444 297 L N 0.247 121.565 121.223 0.159 0.000 2.056 297 L HA -0.054 4.286 4.340 0.001 0.000 0.207 297 L C 2.855 179.936 176.870 0.352 0.000 1.078 297 L CA 1.340 56.322 54.840 0.236 0.000 0.749 297 L CB -0.407 41.801 42.059 0.248 0.000 0.901 297 L HN 0.134 nan 8.230 nan 0.000 0.433 298 R N -1.193 119.499 120.500 0.319 0.000 2.152 298 R HA -0.231 4.110 4.340 0.001 0.000 0.232 298 R C 2.015 178.566 176.300 0.417 0.000 1.117 298 R CA 1.763 58.100 56.100 0.395 0.000 0.981 298 R CB -0.420 30.085 30.300 0.341 0.000 0.870 298 R HN 0.421 nan 8.270 nan 0.000 0.451 299 W N 0.746 122.105 121.300 0.098 0.000 2.358 299 W HA -0.192 4.468 4.660 0.000 0.000 0.303 299 W C 1.811 178.288 176.519 -0.069 0.000 1.208 299 W CA 1.269 58.594 57.345 -0.034 0.000 1.274 299 W CB 0.049 29.165 29.460 -0.573 0.000 1.138 299 W HN -0.049 nan 8.180 nan 0.000 0.515 300 M N -0.811 118.868 119.600 0.132 0.000 2.099 300 M HA -0.213 4.268 4.480 0.001 0.000 0.262 300 M C 1.883 178.009 176.300 -0.289 0.000 1.067 300 M CA 1.751 56.966 55.300 -0.141 0.000 1.124 300 M CB -1.773 30.736 32.600 -0.151 0.000 1.353 300 M HN 0.112 nan 8.290 nan 0.000 0.410 301 Y N -0.688 119.530 120.300 -0.137 0.000 2.200 301 Y HA -0.181 4.369 4.550 0.000 0.000 0.290 301 Y C 2.612 178.244 175.900 -0.447 0.000 1.137 301 Y CA 1.372 59.306 58.100 -0.276 0.000 1.163 301 Y CB -0.354 37.919 38.460 -0.313 0.000 0.988 301 Y HN 0.353 nan 8.280 nan 0.000 0.518 302 H N -3.046 115.968 119.070 -0.094 0.000 2.615 302 H HA 0.174 4.730 4.556 0.001 0.000 0.275 302 H C 0.848 175.795 175.328 -0.634 0.000 0.981 302 H CA 0.974 56.810 56.048 -0.353 0.000 1.252 302 H CB 0.399 29.907 29.762 -0.424 0.000 1.447 302 H HN 0.420 nan 8.280 nan 0.000 0.498 303 H N 0.244 119.099 119.070 -0.359 0.000 2.784 303 H HA 0.187 4.744 4.556 0.001 0.000 0.273 303 H C 0.971 175.717 175.328 -0.971 0.000 1.112 303 H CA 0.124 55.830 56.048 -0.570 0.000 1.162 303 H CB 1.145 30.564 29.762 -0.572 0.000 1.586 303 H HN 0.159 nan 8.280 nan 0.000 0.548 304 S N 0.244 115.377 115.700 -0.945 0.000 2.666 304 S HA 0.091 4.561 4.470 0.001 0.000 0.279 304 S C 1.223 175.645 174.600 -0.297 0.000 1.149 304 S CA -0.622 57.025 58.200 -0.922 0.000 1.020 304 S CB 1.600 64.305 63.200 -0.826 0.000 1.127 304 S HN 0.088 nan 8.310 nan 0.000 0.537 305 Q N -0.212 119.564 119.800 -0.040 0.000 2.451 305 Q HA 0.280 4.620 4.340 0.001 0.000 0.206 305 Q C 0.138 176.270 176.000 0.221 0.000 0.947 305 Q CA 0.044 55.895 55.803 0.081 0.000 0.937 305 Q CB -0.479 28.263 28.738 0.008 0.000 1.025 305 Q HN 0.572 nan 8.270 nan 0.000 0.511 306 L N 1.705 123.057 121.223 0.215 0.000 2.485 306 L HA -0.037 4.303 4.340 0.001 0.000 0.275 306 L C 0.337 177.247 176.870 0.066 0.000 1.207 306 L CA 0.764 55.713 54.840 0.182 0.000 0.855 306 L CB 0.189 42.328 42.059 0.134 0.000 1.114 306 L HN 0.009 nan 8.230 nan 0.000 0.485 307 Q N 1.141 120.983 119.800 0.069 0.000 2.275 307 Q HA 0.192 4.533 4.340 0.001 0.000 0.266 307 Q C 0.830 176.811 176.000 -0.032 0.000 1.002 307 Q CA -0.236 55.552 55.803 -0.025 0.000 0.761 307 Q CB 1.981 30.655 28.738 -0.107 0.000 1.255 307 Q HN 0.850 nan 8.270 nan 0.000 0.446 308 G N 1.881 110.659 108.800 -0.037 0.000 2.505 308 G HA2 -0.363 3.597 3.960 0.001 0.000 0.220 308 G HA3 -0.363 3.597 3.960 0.001 0.000 0.220 308 G C 1.316 176.194 174.900 -0.036 0.000 1.145 308 G CA 1.270 46.363 45.100 -0.011 0.000 0.761 308 G HN 0.707 nan 8.290 nan 0.000 0.571 309 A N 0.578 123.321 122.820 -0.129 0.000 1.940 309 A HA -0.214 4.107 4.320 0.001 0.000 0.221 309 A C 2.030 179.538 177.584 -0.127 0.000 1.190 309 A CA 2.069 53.996 52.037 -0.184 0.000 0.647 309 A CB -0.772 18.025 19.000 -0.338 0.000 0.821 309 A HN 0.650 nan 8.150 nan 0.000 0.457 310 H N -2.030 117.059 119.070 0.032 0.000 2.539 310 H HA 0.378 4.934 4.556 0.001 0.000 0.269 310 H C 1.415 176.780 175.328 0.062 0.000 0.980 310 H CA 0.148 56.216 56.048 0.034 0.000 1.152 310 H CB 0.248 30.019 29.762 0.015 0.000 1.407 310 H HN 0.701 nan 8.280 nan 0.000 0.564 311 G N 1.205 110.100 108.800 0.159 0.000 2.136 311 G HA2 -0.256 3.705 3.960 0.001 0.000 0.242 311 G HA3 -0.256 3.705 3.960 0.001 0.000 0.242 311 G C -0.515 174.534 174.900 0.247 0.000 0.989 311 G CA 0.014 45.220 45.100 0.176 0.000 0.682 311 G HN 0.326 nan 8.290 nan 0.000 0.522 312 D N 0.562 121.095 120.400 0.221 0.000 2.382 312 D HA 0.616 5.257 4.640 0.001 0.000 0.240 312 D C 0.703 177.107 176.300 0.173 0.000 1.146 312 D CA 1.240 55.403 54.000 0.272 0.000 0.897 312 D CB 1.383 42.321 40.800 0.230 0.000 1.197 312 D HN 0.962 nan 8.370 nan 0.000 0.432 313 A N 0.659 123.561 122.820 0.137 0.000 2.566 313 A HA 0.630 4.950 4.320 0.001 0.000 0.292 313 A C -1.214 176.317 177.584 -0.088 0.000 1.112 313 A CA -0.685 51.278 52.037 -0.124 0.000 0.707 313 A CB 1.536 20.182 19.000 -0.591 0.000 1.302 313 A HN 0.278 nan 8.150 nan 0.000 0.409 314 V N 1.477 121.294 119.914 -0.162 0.000 2.417 314 V HA 0.370 4.490 4.120 0.001 0.000 0.291 314 V C -0.470 175.583 176.094 -0.068 0.000 1.024 314 V CA -0.182 62.037 62.300 -0.136 0.000 0.861 314 V CB 1.337 32.939 31.823 -0.369 0.000 0.985 314 V HN 0.648 nan 8.190 nan 0.000 0.436 315 I N 5.963 126.528 120.570 -0.007 0.000 2.301 315 I HA 0.304 4.474 4.170 0.001 0.000 0.292 315 I C -0.147 175.990 176.117 0.032 0.000 1.046 315 I CA -0.143 61.160 61.300 0.006 0.000 1.282 315 I CB 0.744 38.773 38.000 0.049 0.000 1.409 315 I HN 0.356 nan 8.210 nan 0.000 0.484 316 L N 5.913 127.146 121.223 0.017 0.000 2.349 316 L HA 0.482 4.822 4.340 0.001 0.000 0.275 316 L C 0.832 177.702 176.870 0.000 0.000 1.115 316 L CA -0.222 54.640 54.840 0.036 0.000 0.820 316 L CB 1.035 43.132 42.059 0.064 0.000 1.135 316 L HN 0.651 nan 8.230 nan 0.000 0.445 317 G N 4.641 113.451 108.800 0.018 0.000 2.417 317 G HA2 0.776 4.736 3.960 0.001 0.000 0.334 317 G HA3 0.776 4.736 3.960 0.001 0.000 0.334 317 G C -0.747 174.152 174.900 -0.001 0.000 1.150 317 G CA -0.453 44.641 45.100 -0.010 0.000 0.923 317 G HN 0.444 nan 8.290 nan 0.000 0.485 318 M N 0.024 119.611 119.600 -0.023 0.000 2.562 318 M HA 0.406 4.886 4.480 0.001 0.000 0.281 318 M C -0.521 175.767 176.300 -0.019 0.000 1.195 318 M CA -0.873 54.423 55.300 -0.005 0.000 0.888 318 M CB 0.982 33.585 32.600 0.004 0.000 1.731 318 M HN 0.593 nan 8.290 nan 0.000 0.493 319 S N -0.133 115.567 115.700 -0.001 0.000 2.559 319 S HA 0.466 4.937 4.470 0.001 0.000 0.226 319 S C 0.384 174.988 174.600 0.006 0.000 1.000 319 S CA 0.377 58.575 58.200 -0.003 0.000 0.948 319 S CB -0.333 62.874 63.200 0.012 0.000 0.870 319 S HN 1.275 nan 8.310 nan 0.000 0.497 320 S N 0.066 115.773 115.700 0.011 0.000 2.625 320 S HA 0.606 5.077 4.470 0.001 0.000 0.271 320 S C 0.129 174.740 174.600 0.019 0.000 1.161 320 S CA -0.778 57.431 58.200 0.015 0.000 0.820 320 S CB 0.938 64.150 63.200 0.020 0.000 1.137 320 S HN 0.079 nan 8.310 nan 0.000 0.470 321 L N 1.495 122.732 121.223 0.022 0.000 2.072 321 L HA 0.249 4.590 4.340 0.001 0.000 0.205 321 L C 2.895 179.785 176.870 0.033 0.000 1.079 321 L CA 2.818 57.675 54.840 0.030 0.000 0.752 321 L CB -1.428 40.648 42.059 0.030 0.000 0.906 321 L HN 1.049 nan 8.230 nan 0.000 0.436 322 E N -0.674 119.543 120.200 0.027 0.000 2.160 322 E HA -0.300 4.050 4.350 0.001 0.000 0.195 322 E C 2.012 178.629 176.600 0.029 0.000 0.991 322 E CA 1.829 58.245 56.400 0.026 0.000 0.810 322 E CB -0.829 28.884 29.700 0.021 0.000 0.742 322 E HN 0.802 nan 8.360 nan 0.000 0.466 323 Q N -1.263 118.555 119.800 0.030 0.000 2.083 323 Q HA 0.027 4.368 4.340 0.001 0.000 0.198 323 Q C 2.414 178.439 176.000 0.042 0.000 0.969 323 Q CA 1.214 57.037 55.803 0.033 0.000 0.838 323 Q CB -0.112 28.645 28.738 0.031 0.000 0.900 323 Q HN 0.524 nan 8.270 nan 0.000 0.436 324 L N 1.504 122.754 121.223 0.045 0.000 2.005 324 L HA -0.176 4.164 4.340 0.001 0.000 0.207 324 L C 2.405 179.317 176.870 0.070 0.000 1.072 324 L CA 2.724 57.601 54.840 0.062 0.000 0.744 324 L CB -0.981 41.119 42.059 0.068 0.000 0.895 324 L HN 0.236 nan 8.230 nan 0.000 0.433 325 E N -0.500 119.736 120.200 0.061 0.000 2.097 325 E HA -0.358 3.993 4.350 0.001 0.000 0.196 325 E C 2.164 178.792 176.600 0.047 0.000 1.000 325 E CA 1.762 58.195 56.400 0.055 0.000 0.804 325 E CB -1.020 28.707 29.700 0.044 0.000 0.740 325 E HN 0.784 nan 8.360 nan 0.000 0.454 326 Q N -0.117 119.708 119.800 0.042 0.000 2.096 326 Q HA -0.210 4.131 4.340 0.001 0.000 0.204 326 Q C 2.046 178.073 176.000 0.045 0.000 0.982 326 Q CA 1.863 57.689 55.803 0.039 0.000 0.850 326 Q CB -0.059 28.699 28.738 0.034 0.000 0.901 326 Q HN 0.535 nan 8.270 nan 0.000 0.422 327 N N 0.167 118.900 118.700 0.055 0.000 2.173 327 N HA -0.077 4.663 4.740 0.001 0.000 0.184 327 N C 1.838 177.383 175.510 0.059 0.000 1.025 327 N CA 0.819 53.909 53.050 0.066 0.000 0.852 327 N CB -0.285 38.249 38.487 0.078 0.000 0.998 327 N HN 0.239 nan 8.380 nan 0.000 0.427 328 L N 0.910 122.172 121.223 0.066 0.000 2.127 328 L HA -0.153 4.188 4.340 0.001 0.000 0.211 328 L C 2.321 179.207 176.870 0.027 0.000 1.089 328 L CA 1.010 55.886 54.840 0.061 0.000 0.757 328 L CB -0.415 41.706 42.059 0.103 0.000 0.899 328 L HN 0.129 nan 8.230 nan 0.000 0.434 329 A N 0.018 122.854 122.820 0.027 0.000 1.858 329 A HA -0.198 4.123 4.320 0.001 0.000 0.216 329 A C 2.543 180.126 177.584 -0.001 0.000 1.190 329 A CA 1.744 53.789 52.037 0.015 0.000 0.617 329 A CB -0.846 18.168 19.000 0.023 0.000 0.827 329 A HN 0.391 nan 8.150 nan 0.000 0.443 330 A N -0.192 122.635 122.820 0.012 0.000 1.978 330 A HA 0.094 4.415 4.320 0.001 0.000 0.220 330 A C 2.467 180.016 177.584 -0.059 0.000 1.170 330 A CA 2.229 54.277 52.037 0.019 0.000 0.636 330 A CB -1.004 18.032 19.000 0.061 0.000 0.810 330 A HN 1.133 nan 8.150 nan 0.000 0.448 331 A N -0.152 122.566 122.820 -0.170 0.000 1.908 331 A HA -0.206 4.115 4.320 0.001 0.000 0.218 331 A C 1.910 179.201 177.584 -0.488 0.000 1.181 331 A CA 1.707 53.382 52.037 -0.603 0.000 0.627 331 A CB -0.486 18.210 19.000 -0.506 0.000 0.818 331 A HN 0.655 nan 8.150 nan 0.000 0.445 332 E N 0.062 120.145 120.200 -0.195 0.000 2.371 332 E HA -0.012 4.338 4.350 0.001 0.000 0.194 332 E C 0.250 176.844 176.600 -0.010 0.000 1.012 332 E CA -0.109 56.235 56.400 -0.094 0.000 0.860 332 E CB 0.037 29.710 29.700 -0.046 0.000 0.811 332 E HN 0.702 nan 8.360 nan 0.000 0.502 333 E N 0.578 120.784 120.200 0.011 0.000 2.442 333 E HA 0.104 4.454 4.350 0.001 0.000 0.260 333 E C 0.446 177.130 176.600 0.140 0.000 1.148 333 E CA -0.142 56.296 56.400 0.064 0.000 0.976 333 E CB 0.555 30.295 29.700 0.066 0.000 0.967 333 E HN 0.111 nan 8.360 nan 0.000 0.454 334 G N 1.438 110.265 108.800 0.045 0.000 2.525 334 G HA2 0.289 4.249 3.960 0.001 0.000 0.287 334 G HA3 0.289 4.249 3.960 0.001 0.000 0.287 334 G C -2.304 172.344 174.900 -0.419 0.000 1.350 334 G CA -0.870 44.138 45.100 -0.153 0.000 1.039 334 G HN 0.339 nan 8.290 nan 0.000 0.513 335 P HA 0.273 nan 4.420 nan 0.000 0.275 335 P C -0.444 176.925 177.300 0.115 0.000 1.266 335 P CA -0.287 62.591 63.100 -0.371 0.000 0.793 335 P CB 0.882 32.363 31.700 -0.365 0.000 1.074 336 L N -0.004 121.462 121.223 0.405 0.000 2.334 336 L HA 0.345 4.685 4.340 0.001 0.000 0.270 336 L C 1.024 178.026 176.870 0.219 0.000 1.018 336 L CA -1.148 53.861 54.840 0.281 0.000 0.811 336 L CB 0.541 42.705 42.059 0.175 0.000 1.271 336 L HN 0.268 nan 8.230 nan 0.000 0.443 337 E N 1.716 122.075 120.200 0.266 0.000 2.437 337 E HA -0.016 4.334 4.350 0.001 0.000 0.263 337 E C -1.696 174.967 176.600 0.104 0.000 1.030 337 E CA -1.208 55.285 56.400 0.155 0.000 0.934 337 E CB 0.573 30.360 29.700 0.146 0.000 0.943 337 E HN 0.333 nan 8.360 nan 0.000 0.444 338 P HA -0.123 nan 4.420 nan 0.000 0.218 338 P C 0.969 178.302 177.300 0.056 0.000 1.149 338 P CA 1.551 64.688 63.100 0.060 0.000 0.817 338 P CB 0.188 31.924 31.700 0.060 0.000 0.785 339 A N -0.565 122.289 122.820 0.057 0.000 1.972 339 A HA -0.135 4.185 4.320 0.001 0.000 0.219 339 A C 2.299 179.906 177.584 0.039 0.000 1.169 339 A CA 1.627 53.693 52.037 0.047 0.000 0.635 339 A CB -1.602 17.425 19.000 0.045 0.000 0.810 339 A HN 0.063 nan 8.150 nan 0.000 0.446 340 V N -0.634 119.314 119.914 0.056 0.000 2.379 340 V HA -0.170 3.950 4.120 0.001 0.000 0.245 340 V C 2.541 178.670 176.094 0.058 0.000 1.044 340 V CA 1.727 64.034 62.300 0.012 0.000 1.036 340 V CB -0.497 31.349 31.823 0.039 0.000 0.664 340 V HN 0.360 nan 8.190 nan 0.000 0.453 341 V N 0.355 120.327 119.914 0.097 0.000 2.469 341 V HA -0.260 3.861 4.120 0.001 0.000 0.251 341 V C 2.238 178.442 176.094 0.183 0.000 1.064 341 V CA 2.082 64.486 62.300 0.172 0.000 1.066 341 V CB -0.705 31.086 31.823 -0.053 0.000 0.667 341 V HN 0.575 nan 8.190 nan 0.000 0.461 342 D N 0.410 120.870 120.400 0.100 0.000 2.144 342 D HA -0.098 4.543 4.640 0.001 0.000 0.200 342 D C 2.241 178.570 176.300 0.049 0.000 0.978 342 D CA 1.580 55.627 54.000 0.079 0.000 0.833 342 D CB -0.214 40.621 40.800 0.058 0.000 0.961 342 D HN 0.464 nan 8.370 nan 0.000 0.470 343 A N 0.364 123.186 122.820 0.004 0.000 1.898 343 A HA -0.141 4.180 4.320 0.001 0.000 0.216 343 A C 2.030 179.563 177.584 -0.084 0.000 1.181 343 A CA 0.816 52.809 52.037 -0.073 0.000 0.620 343 A CB -0.904 17.999 19.000 -0.161 0.000 0.819 343 A HN 0.081 nan 8.150 nan 0.000 0.442 344 F N 0.483 120.392 119.950 -0.069 0.000 2.095 344 F HA -0.205 4.322 4.527 0.001 0.000 0.298 344 F C 2.241 177.962 175.800 -0.132 0.000 1.104 344 F CA 1.782 59.687 58.000 -0.158 0.000 1.232 344 F CB -0.795 38.050 39.000 -0.259 0.000 0.987 344 F HN 0.296 nan 8.300 nan 0.000 0.475 345 N N 0.049 118.833 118.700 0.141 0.000 2.104 345 N HA -0.220 4.521 4.740 0.001 0.000 0.190 345 N C 2.043 177.434 175.510 -0.197 0.000 1.024 345 N CA 1.950 55.000 53.050 0.001 0.000 0.853 345 N CB -0.483 38.021 38.487 0.027 0.000 1.008 345 N HN 0.390 nan 8.380 nan 0.000 0.424 346 Q N -0.094 119.660 119.800 -0.077 0.000 2.124 346 Q HA 0.084 4.424 4.340 0.001 0.000 0.202 346 Q C 2.262 178.247 176.000 -0.024 0.000 0.977 346 Q CA 1.810 57.593 55.803 -0.032 0.000 0.850 346 Q CB -1.185 27.559 28.738 0.011 0.000 0.901 346 Q HN 0.573 nan 8.270 nan 0.000 0.429 347 A N -0.215 122.594 122.820 -0.019 0.000 1.929 347 A HA -0.065 4.256 4.320 0.001 0.000 0.216 347 A C 2.092 179.682 177.584 0.011 0.000 1.176 347 A CA 1.358 53.386 52.037 -0.015 0.000 0.628 347 A CB -0.860 18.125 19.000 -0.026 0.000 0.816 347 A HN 0.895 nan 8.150 nan 0.000 0.444 348 W N 0.570 121.779 121.300 -0.152 0.000 2.358 348 W HA -0.237 4.423 4.660 0.001 0.000 0.303 348 W C 1.769 178.274 176.519 -0.023 0.000 1.208 348 W CA 1.821 59.082 57.345 -0.141 0.000 1.274 348 W CB -0.608 28.745 29.460 -0.178 0.000 1.138 348 W HN 0.630 nan 8.180 nan 0.000 0.515 349 H N 0.263 119.142 119.070 -0.320 0.000 2.456 349 H HA -0.202 4.354 4.556 0.001 0.000 0.296 349 H C 2.176 177.302 175.328 -0.337 0.000 1.079 349 H CA 1.212 57.004 56.048 -0.427 0.000 1.322 349 H CB -0.064 29.594 29.762 -0.173 0.000 1.388 349 H HN 0.098 nan 8.280 nan 0.000 0.538 350 L N 0.738 121.892 121.223 -0.114 0.000 2.056 350 L HA -0.115 4.225 4.340 0.001 0.000 0.207 350 L C 2.239 178.999 176.870 -0.183 0.000 1.078 350 L CA 1.293 56.054 54.840 -0.132 0.000 0.749 350 L CB -0.131 41.894 42.059 -0.056 0.000 0.901 350 L HN 0.298 nan 8.230 nan 0.000 0.433 351 V N -4.584 115.178 119.914 -0.253 0.000 3.578 351 V HA 0.379 4.499 4.120 0.001 0.000 0.290 351 V C 2.120 177.970 176.094 -0.407 0.000 1.376 351 V CA 0.547 62.658 62.300 -0.314 0.000 1.083 351 V CB -0.553 30.976 31.823 -0.489 0.000 0.911 351 V HN 0.214 nan 8.190 nan 0.000 0.433 352 A N 2.084 124.531 122.820 -0.622 0.000 1.940 352 A HA -0.259 4.062 4.320 0.001 0.000 0.219 352 A C 2.069 179.459 177.584 -0.324 0.000 1.176 352 A CA 2.463 53.981 52.037 -0.864 0.000 0.631 352 A CB -1.130 17.159 19.000 -1.185 0.000 0.814 352 A HN 1.041 nan 8.150 nan 0.000 0.446 353 H N -2.130 116.784 119.070 -0.260 0.000 2.421 353 H HA 0.262 4.819 4.556 0.001 0.000 0.298 353 H C 1.283 176.583 175.328 -0.045 0.000 1.087 353 H CA 1.589 57.560 56.048 -0.128 0.000 1.330 353 H CB -0.279 29.401 29.762 -0.136 0.000 1.388 353 H HN 0.457 nan 8.280 nan 0.000 0.526 354 E N 1.206 120.930 120.200 -0.794 0.000 2.499 354 E HA 0.269 4.620 4.350 0.001 0.000 0.207 354 E C -0.193 176.348 176.600 -0.099 0.000 1.034 354 E CA 0.083 56.225 56.400 -0.429 0.000 1.098 354 E CB -0.906 28.494 29.700 -0.499 0.000 1.148 354 E HN 0.620 nan 8.360 nan 0.000 0.447 355 C N 2.771 122.052 119.300 -0.033 0.000 2.527 355 C HA 0.635 5.096 4.460 0.001 0.000 0.396 355 C C -2.021 173.031 174.990 0.104 0.000 1.289 355 C CA -1.903 57.198 59.018 0.138 0.000 2.047 355 C CB 0.700 28.602 27.740 0.270 0.000 2.568 355 C HN 0.498 nan 8.230 nan 0.000 0.573 356 P HA 0.157 nan 4.420 nan 0.000 0.275 356 P C -0.707 176.593 177.300 0.001 0.000 1.227 356 P CA 0.028 63.118 63.100 -0.016 0.000 0.781 356 P CB 0.454 32.088 31.700 -0.109 0.000 0.906 357 N N 1.415 120.029 118.700 -0.144 0.000 2.454 357 N HA -0.047 4.694 4.740 0.001 0.000 0.254 357 N C 1.026 176.430 175.510 -0.177 0.000 1.228 357 N CA -0.016 52.842 53.050 -0.320 0.000 0.900 357 N CB -0.095 37.831 38.487 -0.935 0.000 1.089 357 N HN 0.531 nan 8.380 nan 0.000 0.449 358 Y N 0.226 120.535 120.300 0.015 0.000 2.529 358 Y HA 0.228 4.778 4.550 0.000 0.000 0.290 358 Y C -0.165 175.913 175.900 0.297 0.000 1.177 358 Y CA -0.573 57.651 58.100 0.206 0.000 1.305 358 Y CB -0.525 38.128 38.460 0.322 0.000 1.047 358 Y HN 0.324 nan 8.280 nan 0.000 0.522 359 F N -0.677 119.145 119.950 -0.213 0.000 2.551 359 F HA 0.792 5.319 4.527 0.001 0.000 0.316 359 F C -0.265 175.475 175.800 -0.101 0.000 1.089 359 F CA -2.081 55.811 58.000 -0.180 0.000 0.915 359 F CB 1.373 40.130 39.000 -0.405 0.000 1.186 359 F HN -0.326 nan 8.300 nan 0.000 0.456 360 R N 0.000 120.523 120.500 0.038 0.000 2.786 360 R HA 0.000 4.341 4.340 0.001 0.000 0.208 360 R CA 0.000 56.099 56.100 -0.001 0.000 0.921 360 R CB 0.000 30.259 30.300 -0.069 0.000 0.687 360 R HN 0.000 nan 8.270 nan 0.000 0.535