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 2c53_1_A DATA FIRST_RESID 17 DATA SEQUENCE LDWTTFRRVF LIDDAWRPLM EPELANPLTA HLLAEYNRRC QTEEVLPPRE DATA SEQUENCE DVFSWTRYCT PDEVRVVIIG QNPYHHPGQA HGLAFSVRAN VPPPPSLRNV DATA SEQUENCE LAAVKNCYPE ARMSGHGCLE KWARDGVLLL NTTLTVKRGA AASHSRIGWD DATA SEQUENCE RFVGGVIRRL AARRPGLVFM LWGTHAQNAI RPDPRVHCVL KFSNPSPLSK DATA SEQUENCE VPFGTCQHFL VANRYLETRS ISPIDWSV 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 17 L HA 0.000 nan 4.340 nan 0.000 0.249 17 L C 0.000 176.917 176.870 0.079 0.000 1.165 17 L CA 0.000 54.872 54.840 0.054 0.000 0.813 17 L CB 0.000 nan 42.059 nan 0.000 0.961 18 D N 1.257 121.719 120.400 0.104 0.000 2.193 18 D HA 0.405 5.038 4.640 -0.012 0.000 0.244 18 D C 0.855 177.276 176.300 0.202 0.000 1.064 18 D CA -0.192 53.890 54.000 0.137 0.000 0.845 18 D CB 1.306 42.167 40.800 0.102 0.000 1.148 18 D HN 0.741 nan 8.370 nan 0.000 0.464 19 W N 3.579 124.935 121.300 0.094 0.000 2.335 19 W HA -0.240 4.413 4.660 -0.011 0.000 0.311 19 W C 0.985 177.608 176.519 0.172 0.000 1.213 19 W CA 1.605 59.041 57.345 0.152 0.000 1.274 19 W CB -0.449 29.077 29.460 0.109 0.000 1.148 19 W HN 0.390 nan 8.180 nan 0.000 0.498 20 T N 0.932 115.523 114.554 0.062 0.000 2.699 20 T HA -0.237 4.106 4.350 -0.012 0.000 0.268 20 T C 1.603 176.219 174.700 -0.139 0.000 1.036 20 T CA 2.827 64.889 62.100 -0.064 0.000 1.147 20 T CB -0.731 68.168 68.868 0.053 0.000 0.862 20 T HN 0.161 nan 8.240 nan 0.000 0.446 21 T N 1.604 116.129 114.554 -0.049 0.000 2.770 21 T HA 0.004 4.347 4.350 -0.012 0.000 0.263 21 T C 1.551 176.208 174.700 -0.071 0.000 1.039 21 T CA 0.858 62.931 62.100 -0.046 0.000 1.142 21 T CB -0.511 68.368 68.868 0.017 0.000 0.868 21 T HN 0.344 nan 8.240 nan 0.000 0.435 22 F N 2.514 122.344 119.950 -0.199 0.000 2.095 22 F HA -0.101 4.418 4.527 -0.012 0.000 0.298 22 F C 2.558 178.163 175.800 -0.326 0.000 1.104 22 F CA 1.383 59.279 58.000 -0.175 0.000 1.232 22 F CB -0.289 38.616 39.000 -0.159 0.000 0.987 22 F HN -0.102 nan 8.300 nan 0.000 0.475 23 R N -0.021 120.068 120.500 -0.685 0.000 2.081 23 R HA -0.172 4.161 4.340 -0.012 0.000 0.235 23 R C 2.649 178.673 176.300 -0.460 0.000 1.131 23 R CA 1.645 57.254 56.100 -0.818 0.000 0.960 23 R CB -0.399 29.327 30.300 -0.957 0.000 0.856 23 R HN 0.228 nan 8.270 nan 0.000 0.436 24 R N -0.194 120.105 120.500 -0.336 0.000 2.075 24 R HA -0.032 4.301 4.340 -0.012 0.000 0.232 24 R C 2.313 178.462 176.300 -0.253 0.000 1.126 24 R CA 1.481 57.444 56.100 -0.229 0.000 0.963 24 R CB -1.099 29.105 30.300 -0.159 0.000 0.858 24 R HN 0.284 nan 8.270 nan 0.000 0.435 25 V N -0.088 119.633 119.914 -0.322 0.000 2.343 25 V HA -0.090 4.023 4.120 -0.012 0.000 0.247 25 V C 1.921 177.678 176.094 -0.561 0.000 1.051 25 V CA 1.955 63.989 62.300 -0.444 0.000 1.036 25 V CB -0.586 30.898 31.823 -0.565 0.000 0.654 25 V HN 0.459 nan 8.190 nan 0.000 0.451 26 F N -1.018 118.719 119.950 -0.356 0.000 2.727 26 F HA 0.435 4.956 4.527 -0.010 0.000 0.302 26 F C 0.999 176.636 175.800 -0.272 0.000 1.097 26 F CA -0.448 57.366 58.000 -0.310 0.000 1.330 26 F CB -0.306 38.344 39.000 -0.583 0.000 1.084 26 F HN -0.093 nan 8.300 nan 0.000 0.578 27 L N 0.777 121.912 121.223 -0.146 0.000 3.739 27 L HA -0.270 4.063 4.340 -0.012 0.000 0.442 27 L C -0.286 176.492 176.870 -0.153 0.000 1.241 27 L CA 0.136 54.898 54.840 -0.131 0.000 0.819 27 L CB -1.961 40.049 42.059 -0.082 0.000 1.679 27 L HN 0.097 nan 8.230 nan 0.000 0.889 28 I N 0.308 120.732 120.570 -0.244 0.000 2.474 28 I HA 0.085 4.248 4.170 -0.012 0.000 0.287 28 I C 0.950 177.029 176.117 -0.063 0.000 1.048 28 I CA -0.002 61.151 61.300 -0.245 0.000 1.383 28 I CB 1.057 38.796 38.000 -0.435 0.000 1.412 28 I HN 0.139 nan 8.210 nan 0.000 0.531 29 D N 3.987 124.397 120.400 0.017 0.000 2.390 29 D HA -0.039 4.594 4.640 -0.012 0.000 0.249 29 D C 0.794 177.274 176.300 0.300 0.000 1.144 29 D CA 0.001 54.083 54.000 0.138 0.000 0.880 29 D CB 0.948 41.849 40.800 0.169 0.000 1.182 29 D HN 0.475 nan 8.370 nan 0.000 0.451 30 D N 2.575 123.143 120.400 0.280 0.000 2.311 30 D HA -0.135 4.497 4.640 -0.012 0.000 0.212 30 D C 1.728 178.171 176.300 0.237 0.000 0.972 30 D CA 1.126 55.340 54.000 0.358 0.000 0.887 30 D CB 0.013 40.974 40.800 0.268 0.000 0.915 30 D HN 0.476 nan 8.370 nan 0.000 0.497 31 A N -0.823 122.111 122.820 0.190 0.000 2.125 31 A HA -0.115 4.198 4.320 -0.012 0.000 0.219 31 A C 1.478 179.010 177.584 -0.087 0.000 1.156 31 A CA 0.652 52.704 52.037 0.026 0.000 0.671 31 A CB -0.849 18.144 19.000 -0.012 0.000 0.794 31 A HN 0.397 nan 8.150 nan 0.000 0.459 32 W N -0.487 120.866 121.300 0.088 0.000 3.290 32 W HA 0.232 4.884 4.660 -0.015 0.000 0.287 32 W C 2.074 178.572 176.519 -0.034 0.000 1.288 32 W CA 0.121 57.518 57.345 0.088 0.000 1.725 32 W CB 0.009 29.559 29.460 0.149 0.000 1.103 32 W HN 0.336 nan 8.180 nan 0.000 0.670 33 R N 1.591 122.054 120.500 -0.062 0.000 2.112 33 R HA -0.207 4.126 4.340 -0.012 0.000 0.242 33 R C -0.572 175.409 176.300 -0.531 0.000 1.137 33 R CA 2.178 57.824 56.100 -0.758 0.000 0.944 33 R CB -1.470 28.329 30.300 -0.835 0.000 0.857 33 R HN 0.016 nan 8.270 nan 0.000 0.435 34 P HA -0.120 nan 4.420 nan 0.000 0.222 34 P C 0.911 178.131 177.300 -0.133 0.000 1.147 34 P CA 1.169 64.140 63.100 -0.214 0.000 0.790 34 P CB 0.046 31.646 31.700 -0.166 0.000 0.780 35 L N -2.342 118.844 121.223 -0.062 0.000 2.416 35 L HA 0.193 4.526 4.340 -0.012 0.000 0.216 35 L C 2.645 179.572 176.870 0.096 0.000 1.098 35 L CA 1.311 56.182 54.840 0.052 0.000 0.840 35 L CB -0.617 41.544 42.059 0.169 0.000 0.981 35 L HN -0.145 nan 8.230 nan 0.000 0.462 36 M N -1.874 117.789 119.600 0.105 0.000 2.653 36 M HA 0.040 4.513 4.480 -0.012 0.000 0.259 36 M C 1.990 178.351 176.300 0.102 0.000 1.244 36 M CA 0.433 55.841 55.300 0.180 0.000 1.163 36 M CB 0.049 32.973 32.600 0.541 0.000 1.309 36 M HN 0.117 nan 8.290 nan 0.000 0.509 37 E N 1.770 121.900 120.200 -0.118 0.000 2.097 37 E HA -0.194 4.149 4.350 -0.012 0.000 0.196 37 E C -0.963 175.628 176.600 -0.015 0.000 1.000 37 E CA 1.537 57.906 56.400 -0.052 0.000 0.804 37 E CB -0.672 28.817 29.700 -0.350 0.000 0.740 37 E HN 0.248 nan 8.360 nan 0.000 0.454 38 P HA -0.148 nan 4.420 nan 0.000 0.219 38 P C 0.736 178.018 177.300 -0.031 0.000 1.146 38 P CA 1.037 64.112 63.100 -0.040 0.000 0.808 38 P CB 0.024 31.695 31.700 -0.050 0.000 0.779 39 E N -0.406 119.766 120.200 -0.048 0.000 2.204 39 E HA -0.088 4.254 4.350 -0.012 0.000 0.195 39 E C 1.860 178.476 176.600 0.026 0.000 0.990 39 E CA 0.811 57.179 56.400 -0.053 0.000 0.821 39 E CB -0.659 28.900 29.700 -0.235 0.000 0.750 39 E HN 0.368 nan 8.360 nan 0.000 0.477 40 L N -0.096 121.132 121.223 0.008 0.000 2.456 40 L HA -0.033 4.300 4.340 -0.012 0.000 0.224 40 L C 2.067 178.940 176.870 0.005 0.000 1.148 40 L CA 0.652 55.483 54.840 -0.016 0.000 0.825 40 L CB -0.350 41.688 42.059 -0.035 0.000 0.937 40 L HN -0.003 nan 8.230 nan 0.000 0.450 41 A N -0.897 121.926 122.820 0.006 0.000 2.238 41 A HA -0.007 4.306 4.320 -0.012 0.000 0.210 41 A C 0.985 178.566 177.584 -0.005 0.000 1.179 41 A CA -0.032 52.007 52.037 0.003 0.000 0.827 41 A CB -0.231 18.769 19.000 -0.000 0.000 0.856 41 A HN 0.308 nan 8.150 nan 0.000 0.488 42 N N 0.705 119.402 118.700 -0.005 0.000 2.430 42 N HA 0.178 4.911 4.740 -0.012 0.000 0.265 42 N C -2.085 173.400 175.510 -0.042 0.000 1.100 42 N CA -1.787 51.252 53.050 -0.018 0.000 0.961 42 N CB 1.377 39.863 38.487 -0.003 0.000 1.075 42 N HN -0.091 nan 8.380 nan 0.000 0.478 43 P HA -0.121 nan 4.420 nan 0.000 0.217 43 P C 1.373 178.491 177.300 -0.304 0.000 1.148 43 P CA 1.102 64.114 63.100 -0.146 0.000 0.828 43 P CB 0.299 31.910 31.700 -0.148 0.000 0.783 44 L N -1.794 119.270 121.223 -0.265 0.000 2.275 44 L HA -0.115 4.218 4.340 -0.012 0.000 0.215 44 L C 2.093 178.903 176.870 -0.101 0.000 1.119 44 L CA 1.312 55.989 54.840 -0.271 0.000 0.790 44 L CB -1.269 40.712 42.059 -0.131 0.000 0.919 44 L HN 0.055 nan 8.230 nan 0.000 0.443 45 T N -0.069 114.468 114.554 -0.028 0.000 2.821 45 T HA -0.105 4.238 4.350 -0.012 0.000 0.267 45 T C 2.088 176.791 174.700 0.005 0.000 1.046 45 T CA 1.202 63.320 62.100 0.031 0.000 1.139 45 T CB -0.086 68.845 68.868 0.106 0.000 0.871 45 T HN 0.450 nan 8.240 nan 0.000 0.454 46 A N 1.245 124.083 122.820 0.029 0.000 1.902 46 A HA -0.161 4.152 4.320 -0.012 0.000 0.217 46 A C 1.957 179.639 177.584 0.164 0.000 1.181 46 A CA 1.474 53.568 52.037 0.095 0.000 0.623 46 A CB -0.894 18.182 19.000 0.125 0.000 0.818 46 A HN 0.678 nan 8.150 nan 0.000 0.443 47 H N -1.368 117.688 119.070 -0.024 0.000 2.353 47 H HA -0.124 4.426 4.556 -0.011 0.000 0.300 47 H C 2.152 177.433 175.328 -0.078 0.000 1.090 47 H CA 1.219 57.244 56.048 -0.038 0.000 1.327 47 H CB -0.091 29.651 29.762 -0.033 0.000 1.383 47 H HN 0.456 nan 8.280 nan 0.000 0.508 48 L N 1.267 122.495 121.223 0.010 0.000 1.989 48 L HA -0.178 4.155 4.340 -0.012 0.000 0.211 48 L C 2.107 178.858 176.870 -0.197 0.000 1.071 48 L CA 1.503 56.227 54.840 -0.194 0.000 0.749 48 L CB -0.744 41.115 42.059 -0.334 0.000 0.890 48 L HN 0.197 nan 8.230 nan 0.000 0.431 49 L N -0.509 120.658 121.223 -0.093 0.000 2.131 49 L HA -0.146 4.187 4.340 -0.012 0.000 0.210 49 L C 2.676 179.620 176.870 0.123 0.000 1.092 49 L CA 1.006 55.887 54.840 0.068 0.000 0.759 49 L CB -0.914 41.243 42.059 0.164 0.000 0.903 49 L HN 0.448 nan 8.230 nan 0.000 0.435 50 A N -0.005 122.851 122.820 0.059 0.000 1.898 50 A HA -0.233 4.080 4.320 -0.012 0.000 0.216 50 A C 2.196 179.780 177.584 -0.001 0.000 1.181 50 A CA 1.747 53.803 52.037 0.032 0.000 0.620 50 A CB -0.392 18.607 19.000 -0.001 0.000 0.819 50 A HN 0.361 nan 8.150 nan 0.000 0.442 51 E N -0.838 119.346 120.200 -0.027 0.000 2.051 51 E HA -0.226 4.117 4.350 -0.012 0.000 0.192 51 E C 1.787 178.356 176.600 -0.052 0.000 0.991 51 E CA 1.775 58.137 56.400 -0.063 0.000 0.799 51 E CB -0.630 29.013 29.700 -0.095 0.000 0.748 51 E HN 0.645 nan 8.360 nan 0.000 0.449 52 Y N 1.334 121.553 120.300 -0.134 0.000 2.114 52 Y HA -0.245 4.299 4.550 -0.011 0.000 0.282 52 Y C 1.838 177.765 175.900 0.044 0.000 1.165 52 Y CA 2.337 60.413 58.100 -0.040 0.000 1.148 52 Y CB -0.545 37.936 38.460 0.035 0.000 0.972 52 Y HN 0.103 nan 8.280 nan 0.000 0.504 53 N N 0.466 119.097 118.700 -0.115 0.000 2.166 53 N HA -0.189 4.543 4.740 -0.012 0.000 0.186 53 N C 2.089 177.496 175.510 -0.172 0.000 1.019 53 N CA 1.409 54.335 53.050 -0.206 0.000 0.856 53 N CB -0.483 37.985 38.487 -0.032 0.000 0.993 53 N HN 0.451 nan 8.380 nan 0.000 0.426 54 R N 1.200 121.635 120.500 -0.108 0.000 2.080 54 R HA -0.039 4.294 4.340 -0.012 0.000 0.236 54 R C 2.053 178.293 176.300 -0.099 0.000 1.137 54 R CA 1.124 57.172 56.100 -0.087 0.000 0.943 54 R CB 0.081 30.340 30.300 -0.068 0.000 0.846 54 R HN 0.081 nan 8.270 nan 0.000 0.431 55 R N 0.287 120.715 120.500 -0.120 0.000 2.103 55 R HA -0.164 4.169 4.340 -0.012 0.000 0.242 55 R C 2.350 178.607 176.300 -0.071 0.000 1.142 55 R CA 1.577 57.629 56.100 -0.080 0.000 0.960 55 R CB -1.302 28.929 30.300 -0.115 0.000 0.858 55 R HN 0.404 nan 8.270 nan 0.000 0.439 56 C N 0.957 120.140 119.300 -0.195 0.000 2.419 56 C HA -0.050 4.403 4.460 -0.012 0.000 0.281 56 C C 2.410 177.343 174.990 -0.095 0.000 1.336 56 C CA 0.497 59.410 59.018 -0.175 0.000 1.770 56 C CB -0.601 26.936 27.740 -0.338 0.000 1.929 56 C HN 0.436 nan 8.230 nan 0.000 0.509 57 Q N 0.078 119.823 119.800 -0.091 0.000 2.432 57 Q HA -0.016 4.317 4.340 -0.012 0.000 0.205 57 Q C 1.993 177.973 176.000 -0.033 0.000 0.945 57 Q CA 1.549 57.318 55.803 -0.057 0.000 0.924 57 Q CB -0.461 28.244 28.738 -0.056 0.000 1.016 57 Q HN 0.885 nan 8.270 nan 0.000 0.503 58 T N -3.885 110.654 114.554 -0.026 0.000 3.004 58 T HA 0.302 4.644 4.350 -0.012 0.000 0.266 58 T C 0.289 174.994 174.700 0.009 0.000 0.986 58 T CA -0.259 61.836 62.100 -0.009 0.000 0.902 58 T CB 0.722 69.584 68.868 -0.009 0.000 1.118 58 T HN 0.054 nan 8.240 nan 0.000 0.522 59 E N 0.703 120.913 120.200 0.018 0.000 2.408 59 E HA 0.401 4.744 4.350 -0.012 0.000 0.275 59 E C -1.446 175.177 176.600 0.037 0.000 0.935 59 E CA -0.893 55.531 56.400 0.039 0.000 0.775 59 E CB 2.038 31.789 29.700 0.084 0.000 1.277 59 E HN 0.258 nan 8.360 nan 0.000 0.455 60 E N 1.755 121.976 120.200 0.036 0.000 2.129 60 E HA 0.228 4.571 4.350 -0.012 0.000 0.283 60 E C -1.092 175.536 176.600 0.048 0.000 1.080 60 E CA -0.343 56.079 56.400 0.036 0.000 0.867 60 E CB 0.759 30.478 29.700 0.031 0.000 1.056 60 E HN 0.164 nan 8.360 nan 0.000 0.404 61 V N 6.298 126.255 119.914 0.072 0.000 2.481 61 V HA 0.372 4.485 4.120 -0.012 0.000 0.286 61 V C 0.161 176.317 176.094 0.103 0.000 1.042 61 V CA -0.598 61.767 62.300 0.110 0.000 0.928 61 V CB 1.264 33.222 31.823 0.226 0.000 0.986 61 V HN 0.636 nan 8.190 nan 0.000 0.462 62 L N 6.360 127.621 121.223 0.063 0.000 2.354 62 L HA 0.602 4.935 4.340 -0.012 0.000 0.269 62 L C -2.368 174.520 176.870 0.030 0.000 1.005 62 L CA -1.907 52.965 54.840 0.053 0.000 0.819 62 L CB 2.808 44.884 42.059 0.027 0.000 1.311 62 L HN 0.424 nan 8.230 nan 0.000 0.423 63 P HA 0.261 nan 4.420 nan 0.000 0.275 63 P C -2.704 174.652 177.300 0.093 0.000 1.266 63 P CA -1.693 61.437 63.100 0.050 0.000 0.793 63 P CB -0.354 31.363 31.700 0.029 0.000 1.074 64 P HA 0.057 nan 4.420 nan 0.000 0.266 64 P C 1.254 178.640 177.300 0.144 0.000 1.193 64 P CA 0.176 63.339 63.100 0.106 0.000 0.770 64 P CB 0.206 31.952 31.700 0.076 0.000 0.836 65 R N 3.186 123.798 120.500 0.188 0.000 2.103 65 R HA -0.228 4.105 4.340 -0.012 0.000 0.242 65 R C 1.846 178.278 176.300 0.221 0.000 1.142 65 R CA 2.088 58.355 56.100 0.278 0.000 0.960 65 R CB -0.294 30.142 30.300 0.226 0.000 0.858 65 R HN 0.616 nan 8.270 nan 0.000 0.439 66 E N -0.711 119.559 120.200 0.116 0.000 2.333 66 E HA -0.184 4.159 4.350 -0.012 0.000 0.198 66 E C 0.374 177.018 176.600 0.073 0.000 1.007 66 E CA 1.293 57.739 56.400 0.075 0.000 0.845 66 E CB 0.049 29.767 29.700 0.030 0.000 0.766 66 E HN 0.389 nan 8.360 nan 0.000 0.507 67 D N 0.484 120.931 120.400 0.079 0.000 2.379 67 D HA 0.053 4.686 4.640 -0.012 0.000 0.208 67 D C 1.881 178.172 176.300 -0.015 0.000 1.065 67 D CA 0.054 54.087 54.000 0.055 0.000 0.848 67 D CB 0.615 41.471 40.800 0.094 0.000 0.949 67 D HN 0.038 nan 8.370 nan 0.000 0.509 68 V N 0.291 120.175 119.914 -0.049 0.000 2.380 68 V HA -0.217 3.896 4.120 -0.012 0.000 0.251 68 V C 1.120 176.846 176.094 -0.613 0.000 1.063 68 V CA 1.418 63.516 62.300 -0.338 0.000 1.055 68 V CB -0.423 31.157 31.823 -0.404 0.000 0.657 68 V HN 0.152 nan 8.190 nan 0.000 0.455 69 F N -0.277 119.486 119.950 -0.311 0.000 2.850 69 F HA 0.200 4.719 4.527 -0.014 0.000 0.306 69 F C 1.978 177.371 175.800 -0.678 0.000 1.162 69 F CA 0.326 57.892 58.000 -0.723 0.000 1.327 69 F CB -0.127 38.425 39.000 -0.747 0.000 0.953 69 F HN 0.099 nan 8.300 nan 0.000 0.507 70 S N 0.426 116.011 115.700 -0.192 0.000 2.419 70 S HA -0.216 4.247 4.470 -0.012 0.000 0.233 70 S C 1.943 176.526 174.600 -0.027 0.000 1.016 70 S CA 0.999 59.145 58.200 -0.090 0.000 0.974 70 S CB -0.872 62.414 63.200 0.144 0.000 0.786 70 S HN 0.701 nan 8.310 nan 0.000 0.492 71 W N 2.891 124.211 121.300 0.033 0.000 2.387 71 W HA -0.073 4.582 4.660 -0.010 0.000 0.272 71 W C 1.727 178.140 176.519 -0.176 0.000 1.224 71 W CA 1.367 58.730 57.345 0.030 0.000 1.210 71 W CB -1.740 27.652 29.460 -0.113 0.000 1.125 71 W HN 0.530 nan 8.180 nan 0.000 0.572 72 T N -1.168 112.929 114.554 -0.761 0.000 3.067 72 T HA 0.068 4.411 4.350 -0.012 0.000 0.261 72 T C 1.784 176.369 174.700 -0.190 0.000 1.110 72 T CA 0.605 62.133 62.100 -0.954 0.000 1.113 72 T CB -0.266 68.003 68.868 -0.998 0.000 0.917 72 T HN 0.199 nan 8.240 nan 0.000 0.499 73 R N -0.788 119.616 120.500 -0.160 0.000 2.156 73 R HA 0.199 4.531 4.340 -0.012 0.000 0.207 73 R C 1.875 178.141 176.300 -0.056 0.000 1.040 73 R CA 0.528 56.557 56.100 -0.119 0.000 1.013 73 R CB -0.297 29.827 30.300 -0.293 0.000 0.931 73 R HN 0.406 nan 8.270 nan 0.000 0.465 74 Y N 0.748 121.130 120.300 0.136 0.000 2.274 74 Y HA -0.173 4.370 4.550 -0.013 0.000 0.290 74 Y C 1.528 177.542 175.900 0.189 0.000 1.145 74 Y CA 0.305 58.499 58.100 0.158 0.000 1.203 74 Y CB -0.105 38.457 38.460 0.170 0.000 0.984 74 Y HN 0.215 nan 8.280 nan 0.000 0.533 75 C N -2.429 117.117 119.300 0.411 0.000 3.288 75 C HA 0.717 5.170 4.460 -0.012 0.000 0.318 75 C C 0.158 175.439 174.990 0.485 0.000 1.356 75 C CA -0.731 58.501 59.018 0.357 0.000 1.359 75 C CB 1.032 28.960 27.740 0.313 0.000 1.688 75 C HN 0.302 nan 8.230 nan 0.000 0.467 76 T N -1.839 112.883 114.554 0.280 0.000 2.881 76 T HA 0.598 4.941 4.350 -0.012 0.000 0.278 76 T C -1.908 172.704 174.700 -0.145 0.000 0.982 76 T CA -1.046 61.102 62.100 0.080 0.000 0.989 76 T CB 0.872 69.712 68.868 -0.048 0.000 1.058 76 T HN 0.551 nan 8.240 nan 0.000 0.529 77 P HA -0.043 nan 4.420 nan 0.000 0.215 77 P C 0.940 178.081 177.300 -0.265 0.000 1.153 77 P CA 0.969 63.620 63.100 -0.748 0.000 0.853 77 P CB -0.051 31.090 31.700 -0.932 0.000 0.788 78 D N -0.770 119.507 120.400 -0.206 0.000 2.350 78 D HA -0.111 4.522 4.640 -0.012 0.000 0.216 78 D C 1.543 177.818 176.300 -0.042 0.000 0.968 78 D CA 0.818 54.758 54.000 -0.100 0.000 0.894 78 D CB -0.361 40.388 40.800 -0.085 0.000 0.909 78 D HN 0.375 nan 8.370 nan 0.000 0.520 79 E N -0.056 120.136 120.200 -0.015 0.000 2.442 79 E HA 0.032 4.375 4.350 -0.012 0.000 0.195 79 E C 0.245 176.873 176.600 0.047 0.000 1.030 79 E CA -0.080 56.338 56.400 0.029 0.000 0.869 79 E CB 0.792 30.534 29.700 0.070 0.000 0.857 79 E HN 0.010 nan 8.360 nan 0.000 0.505 80 V N 1.940 121.888 119.914 0.057 0.000 2.529 80 V HA -0.042 4.071 4.120 -0.012 0.000 0.292 80 V C 1.213 177.314 176.094 0.011 0.000 1.028 80 V CA 0.791 63.132 62.300 0.068 0.000 1.074 80 V CB 0.854 32.737 31.823 0.099 0.000 0.958 80 V HN 0.201 nan 8.190 nan 0.000 0.481 81 R N 2.979 123.477 120.500 -0.003 0.000 2.225 81 R HA 0.342 4.674 4.340 -0.012 0.000 0.194 81 R C -0.453 175.823 176.300 -0.040 0.000 0.949 81 R CA 0.239 56.330 56.100 -0.014 0.000 1.088 81 R CB 0.954 31.242 30.300 -0.019 0.000 1.106 81 R HN 0.542 nan 8.270 nan 0.000 0.566 82 V N 1.311 121.192 119.914 -0.055 0.000 2.789 82 V HA 0.375 4.488 4.120 -0.012 0.000 0.311 82 V C -0.764 175.247 176.094 -0.138 0.000 1.073 82 V CA -0.877 61.375 62.300 -0.080 0.000 0.921 82 V CB 2.636 34.507 31.823 0.079 0.000 1.009 82 V HN -0.209 nan 8.190 nan 0.000 0.426 83 V N 5.375 125.111 119.914 -0.295 0.000 2.444 83 V HA 0.543 4.655 4.120 -0.012 0.000 0.294 83 V C -0.436 175.554 176.094 -0.174 0.000 1.022 83 V CA -0.340 61.796 62.300 -0.273 0.000 0.850 83 V CB 1.734 33.221 31.823 -0.559 0.000 0.992 83 V HN 0.678 nan 8.190 nan 0.000 0.426 84 I N 5.769 126.279 120.570 -0.100 0.000 2.382 84 I HA 0.436 4.599 4.170 -0.012 0.000 0.286 84 I C -0.653 175.428 176.117 -0.059 0.000 1.002 84 I CA -0.536 60.659 61.300 -0.176 0.000 1.135 84 I CB 1.699 39.614 38.000 -0.141 0.000 1.288 84 I HN 0.339 nan 8.210 nan 0.000 0.448 85 I N 5.189 125.721 120.570 -0.063 0.000 2.365 85 I HA 0.418 4.581 4.170 -0.012 0.000 0.291 85 I C 0.826 177.012 176.117 0.115 0.000 1.004 85 I CA 0.106 61.413 61.300 0.011 0.000 1.311 85 I CB 1.191 39.201 38.000 0.016 0.000 1.401 85 I HN 0.597 nan 8.210 nan 0.000 0.491 86 G N 4.214 113.008 108.800 -0.010 0.000 2.667 86 G HA2 0.468 4.421 3.960 -0.012 0.000 0.310 86 G HA3 0.468 4.421 3.960 -0.012 0.000 0.310 86 G C -0.062 174.780 174.900 -0.097 0.000 1.259 86 G CA -0.173 44.821 45.100 -0.176 0.000 1.019 86 G HN 0.612 nan 8.290 nan 0.000 0.496 87 Q N -1.291 118.385 119.800 -0.206 0.000 2.514 87 Q HA 0.198 4.531 4.340 -0.012 0.000 0.191 87 Q C -0.011 175.827 176.000 -0.270 0.000 0.968 87 Q CA -0.011 55.649 55.803 -0.239 0.000 0.852 87 Q CB 0.403 28.939 28.738 -0.337 0.000 1.051 87 Q HN 0.524 nan 8.270 nan 0.000 0.604 88 N N 1.011 119.532 118.700 -0.298 0.000 2.292 88 N HA 0.415 5.148 4.740 -0.012 0.000 0.303 88 N C -2.712 172.593 175.510 -0.341 0.000 1.140 88 N CA -1.342 51.551 53.050 -0.261 0.000 0.788 88 N CB 1.716 40.093 38.487 -0.182 0.000 1.361 88 N HN 0.124 nan 8.380 nan 0.000 0.489 89 P HA 0.149 nan 4.420 nan 0.000 0.272 89 P C -0.524 176.633 177.300 -0.238 0.000 1.230 89 P CA 0.034 62.940 63.100 -0.323 0.000 0.788 89 P CB 0.259 31.836 31.700 -0.205 0.000 0.949 90 Y N 0.774 121.008 120.300 -0.109 0.000 2.702 90 Y HA -0.032 4.512 4.550 -0.010 0.000 0.336 90 Y C 2.112 177.926 175.900 -0.143 0.000 1.235 90 Y CA 0.760 58.788 58.100 -0.120 0.000 1.492 90 Y CB -0.153 38.253 38.460 -0.090 0.000 1.308 90 Y HN 0.509 nan 8.280 nan 0.000 0.589 91 H N 0.773 119.808 119.070 -0.058 0.000 2.542 91 H HA 0.239 4.787 4.556 -0.012 0.000 0.283 91 H C -0.652 174.515 175.328 -0.268 0.000 1.059 91 H CA -0.204 55.728 56.048 -0.194 0.000 1.162 91 H CB -0.190 29.423 29.762 -0.249 0.000 1.539 91 H HN 0.571 nan 8.280 nan 0.000 0.543 92 H N 1.818 120.788 119.070 -0.167 0.000 2.457 92 H HA 0.305 4.854 4.556 -0.012 0.000 0.335 92 H C -2.403 172.898 175.328 -0.044 0.000 1.115 92 H CA -2.171 53.814 56.048 -0.105 0.000 1.219 92 H CB 1.832 31.492 29.762 -0.170 0.000 1.471 92 H HN 0.187 nan 8.280 nan 0.000 0.491 93 P HA -0.013 nan 4.420 nan 0.000 0.264 93 P C 1.015 178.336 177.300 0.036 0.000 1.183 93 P CA 1.299 64.432 63.100 0.056 0.000 0.763 93 P CB 0.438 32.165 31.700 0.045 0.000 0.807 94 G N 1.918 110.737 108.800 0.031 0.000 2.199 94 G HA2 -0.313 3.640 3.960 -0.012 0.000 0.254 94 G HA3 -0.313 3.640 3.960 -0.012 0.000 0.254 94 G C 0.938 175.842 174.900 0.006 0.000 0.982 94 G CA 0.376 45.482 45.100 0.011 0.000 0.632 94 G HN 0.544 nan 8.290 nan 0.000 0.529 95 Q N 0.054 119.865 119.800 0.019 0.000 2.042 95 Q HA 0.522 4.855 4.340 -0.012 0.000 0.194 95 Q C 1.869 177.949 176.000 0.132 0.000 0.978 95 Q CA 0.661 56.457 55.803 -0.011 0.000 0.828 95 Q CB 0.060 28.729 28.738 -0.115 0.000 0.901 95 Q HN 0.827 nan 8.270 nan 0.000 0.461 96 A N 1.920 124.863 122.820 0.205 0.000 2.407 96 A HA 0.094 4.407 4.320 -0.012 0.000 0.248 96 A C 0.020 177.726 177.584 0.202 0.000 1.082 96 A CA 0.083 52.256 52.037 0.227 0.000 0.785 96 A CB -0.028 19.046 19.000 0.124 0.000 1.020 96 A HN 0.628 nan 8.150 nan 0.000 0.489 97 H N 0.826 119.942 119.070 0.077 0.000 2.904 97 H HA 0.370 4.919 4.556 -0.011 0.000 0.242 97 H C 0.655 176.036 175.328 0.088 0.000 1.193 97 H CA 0.532 56.624 56.048 0.072 0.000 0.946 97 H CB -0.249 29.562 29.762 0.082 0.000 2.135 97 H HN 1.614 nan 8.280 nan 0.000 0.652 98 G N 1.060 109.772 108.800 -0.146 0.000 2.213 98 G HA2 -0.215 3.738 3.960 -0.012 0.000 0.226 98 G HA3 -0.215 3.738 3.960 -0.012 0.000 0.226 98 G C -0.141 174.715 174.900 -0.073 0.000 0.992 98 G CA 0.111 45.162 45.100 -0.081 0.000 0.632 98 G HN 0.325 nan 8.290 nan 0.000 0.511 99 L N 1.181 122.235 121.223 -0.282 0.000 2.325 99 L HA 0.784 5.117 4.340 -0.012 0.000 0.278 99 L C 1.016 177.762 176.870 -0.207 0.000 1.023 99 L CA -0.706 54.020 54.840 -0.191 0.000 0.811 99 L CB 1.827 43.752 42.059 -0.223 0.000 1.249 99 L HN 0.298 nan 8.230 nan 0.000 0.431 100 A N 2.152 124.868 122.820 -0.173 0.000 2.540 100 A HA 0.308 4.621 4.320 -0.012 0.000 0.239 100 A C 0.481 178.024 177.584 -0.069 0.000 1.061 100 A CA 0.322 52.198 52.037 -0.269 0.000 0.758 100 A CB -0.453 18.427 19.000 -0.199 0.000 0.991 100 A HN 0.810 nan 8.150 nan 0.000 0.502 101 F N 0.327 120.236 119.950 -0.067 0.000 2.574 101 F HA -0.252 4.267 4.527 -0.014 0.000 0.630 101 F C 1.469 177.416 175.800 0.246 0.000 0.496 101 F CA 1.647 59.699 58.000 0.085 0.000 0.836 101 F CB -1.733 37.367 39.000 0.166 0.000 1.679 101 F HN 0.666 nan 8.300 nan 0.000 0.260 102 S N 0.697 116.566 115.700 0.282 0.000 2.568 102 S HA 0.488 4.951 4.470 -0.012 0.000 0.282 102 S C -0.135 174.668 174.600 0.337 0.000 1.338 102 S CA 0.048 58.391 58.200 0.238 0.000 1.045 102 S CB 0.704 63.985 63.200 0.135 0.000 0.873 102 S HN 0.758 nan 8.310 nan 0.000 0.516 103 V N 2.982 123.047 119.914 0.251 0.000 3.001 103 V HA 0.673 4.786 4.120 -0.012 0.000 0.314 103 V C -0.109 176.034 176.094 0.081 0.000 1.099 103 V CA -1.457 60.937 62.300 0.156 0.000 0.989 103 V CB 1.364 33.133 31.823 -0.091 0.000 1.040 103 V HN 0.926 nan 8.190 nan 0.000 0.434 104 R N 1.288 121.785 120.500 -0.006 0.000 2.756 104 R HA 0.361 4.693 4.340 -0.012 0.000 0.264 104 R C 1.478 177.675 176.300 -0.173 0.000 1.026 104 R CA 0.287 56.282 56.100 -0.175 0.000 1.121 104 R CB 0.510 30.734 30.300 -0.126 0.000 0.999 104 R HN 1.041 nan 8.270 nan 0.000 0.449 105 A N 2.393 125.060 122.820 -0.256 0.000 2.186 105 A HA -0.168 4.145 4.320 -0.012 0.000 0.219 105 A C 1.260 178.730 177.584 -0.190 0.000 1.159 105 A CA 1.542 53.382 52.037 -0.328 0.000 0.680 105 A CB -0.488 18.236 19.000 -0.460 0.000 0.787 105 A HN 0.850 nan 8.150 nan 0.000 0.467 106 N N -0.541 118.083 118.700 -0.127 0.000 2.236 106 N HA 0.074 4.807 4.740 -0.012 0.000 0.196 106 N C -0.369 175.102 175.510 -0.066 0.000 1.114 106 N CA 0.172 53.173 53.050 -0.081 0.000 0.859 106 N CB 0.006 38.450 38.487 -0.072 0.000 0.982 106 N HN 0.118 nan 8.380 nan 0.000 0.493 107 V N 2.315 122.185 119.914 -0.074 0.000 2.370 107 V HA 0.363 4.476 4.120 -0.012 0.000 0.279 107 V C -2.168 173.889 176.094 -0.062 0.000 1.029 107 V CA -1.618 60.635 62.300 -0.078 0.000 0.870 107 V CB 1.325 33.084 31.823 -0.107 0.000 0.984 107 V HN -0.010 nan 8.190 nan 0.000 0.451 108 P HA 0.185 nan 4.420 nan 0.000 0.268 108 P C -2.580 174.684 177.300 -0.059 0.000 1.204 108 P CA -0.972 62.101 63.100 -0.044 0.000 0.768 108 P CB -0.104 31.568 31.700 -0.046 0.000 0.842 109 P HA 0.061 nan 4.420 nan 0.000 0.261 109 P C -2.236 175.038 177.300 -0.044 0.000 1.183 109 P CA -0.407 62.672 63.100 -0.035 0.000 0.761 109 P CB -0.630 31.064 31.700 -0.010 0.000 0.785 110 P HA 0.042 nan 4.420 nan 0.000 0.271 110 P C -1.734 175.585 177.300 0.030 0.000 1.233 110 P CA -1.082 61.989 63.100 -0.049 0.000 0.789 110 P CB -0.442 31.193 31.700 -0.108 0.000 0.951 111 P HA -0.274 nan 4.420 nan 0.000 0.216 111 P C 1.569 178.902 177.300 0.055 0.000 1.157 111 P CA 2.248 65.376 63.100 0.046 0.000 0.880 111 P CB -0.336 31.394 31.700 0.049 0.000 0.791 112 S N -1.234 114.531 115.700 0.108 0.000 2.383 112 S HA -0.130 4.333 4.470 -0.012 0.000 0.227 112 S C 1.914 176.542 174.600 0.047 0.000 1.026 112 S CA 1.009 59.257 58.200 0.080 0.000 0.981 112 S CB -1.538 61.782 63.200 0.201 0.000 0.818 112 S HN 0.001 nan 8.310 nan 0.000 0.472 113 L N 2.253 123.575 121.223 0.165 0.000 2.093 113 L HA 0.151 4.484 4.340 -0.012 0.000 0.208 113 L C 2.714 179.597 176.870 0.021 0.000 1.085 113 L CA 1.740 56.657 54.840 0.129 0.000 0.755 113 L CB -0.889 41.291 42.059 0.202 0.000 0.904 113 L HN 0.365 nan 8.230 nan 0.000 0.435 114 R N -0.528 119.984 120.500 0.020 0.000 2.091 114 R HA -0.204 4.129 4.340 -0.012 0.000 0.238 114 R C 1.923 178.218 176.300 -0.008 0.000 1.136 114 R CA 1.856 57.957 56.100 0.001 0.000 0.959 114 R CB -0.314 29.988 30.300 0.004 0.000 0.856 114 R HN 0.458 nan 8.270 nan 0.000 0.437 115 N N 0.216 118.899 118.700 -0.029 0.000 2.142 115 N HA -0.120 4.613 4.740 -0.012 0.000 0.186 115 N C 1.827 177.326 175.510 -0.018 0.000 1.023 115 N CA 1.290 54.325 53.050 -0.025 0.000 0.852 115 N CB -0.345 38.097 38.487 -0.074 0.000 0.998 115 N HN 0.058 nan 8.380 nan 0.000 0.424 116 V N 1.706 121.505 119.914 -0.191 0.000 2.295 116 V HA -0.170 3.943 4.120 -0.012 0.000 0.246 116 V C 2.299 178.412 176.094 0.031 0.000 1.049 116 V CA 1.245 63.469 62.300 -0.126 0.000 1.024 116 V CB -0.531 31.177 31.823 -0.191 0.000 0.648 116 V HN 0.256 nan 8.190 nan 0.000 0.447 117 L N -0.066 121.158 121.223 0.002 0.000 2.201 117 L HA -0.102 4.231 4.340 -0.012 0.000 0.212 117 L C 2.656 179.524 176.870 -0.004 0.000 1.105 117 L CA 1.215 56.054 54.840 -0.002 0.000 0.775 117 L CB -0.785 41.264 42.059 -0.016 0.000 0.913 117 L HN 0.366 nan 8.230 nan 0.000 0.440 118 A N 0.296 123.125 122.820 0.015 0.000 1.898 118 A HA -0.089 4.224 4.320 -0.012 0.000 0.216 118 A C 2.565 180.152 177.584 0.005 0.000 1.181 118 A CA 1.515 53.561 52.037 0.015 0.000 0.620 118 A CB -0.538 18.478 19.000 0.027 0.000 0.819 118 A HN 0.363 nan 8.150 nan 0.000 0.442 119 A N -0.564 122.275 122.820 0.031 0.000 1.930 119 A HA 0.033 4.346 4.320 -0.012 0.000 0.217 119 A C 2.207 179.766 177.584 -0.043 0.000 1.175 119 A CA 1.656 53.681 52.037 -0.021 0.000 0.627 119 A CB -0.844 18.135 19.000 -0.035 0.000 0.815 119 A HN 0.345 nan 8.150 nan 0.000 0.443 120 V N 0.227 120.049 119.914 -0.153 0.000 2.295 120 V HA -0.243 3.870 4.120 -0.012 0.000 0.246 120 V C 2.599 178.703 176.094 0.017 0.000 1.049 120 V CA 2.454 64.601 62.300 -0.256 0.000 1.024 120 V CB -0.548 31.102 31.823 -0.288 0.000 0.648 120 V HN 0.597 nan 8.190 nan 0.000 0.447 121 K N 0.727 121.136 120.400 0.015 0.000 2.148 121 K HA -0.120 4.193 4.320 -0.012 0.000 0.204 121 K C 1.794 178.403 176.600 0.015 0.000 1.050 121 K CA 1.347 57.662 56.287 0.046 0.000 0.942 121 K CB -0.433 32.082 32.500 0.025 0.000 0.724 121 K HN 0.430 nan 8.250 nan 0.000 0.446 122 N N -0.252 118.432 118.700 -0.028 0.000 2.216 122 N HA -0.121 4.612 4.740 -0.012 0.000 0.183 122 N C 1.640 177.079 175.510 -0.118 0.000 1.017 122 N CA 1.232 54.246 53.050 -0.061 0.000 0.861 122 N CB -0.622 37.821 38.487 -0.074 0.000 0.986 122 N HN 0.205 nan 8.380 nan 0.000 0.428 123 C N -0.351 118.847 119.300 -0.171 0.000 2.440 123 C HA -0.044 4.409 4.460 -0.012 0.000 0.278 123 C C 0.397 174.970 174.990 -0.695 0.000 1.295 123 C CA 0.336 59.106 59.018 -0.414 0.000 1.738 123 C CB -1.019 26.462 27.740 -0.431 0.000 1.987 123 C HN 0.336 nan 8.230 nan 0.000 0.492 124 Y N -0.392 119.918 120.300 0.017 0.000 2.662 124 Y HA 0.303 4.846 4.550 -0.013 0.000 0.358 124 Y C -1.871 174.044 175.900 0.024 0.000 1.041 124 Y CA -2.189 55.933 58.100 0.037 0.000 1.184 124 Y CB -0.062 38.440 38.460 0.070 0.000 1.114 124 Y HN 0.127 nan 8.280 nan 0.000 0.650 125 P HA -0.173 nan 4.420 nan 0.000 0.218 125 P C 1.041 178.388 177.300 0.079 0.000 1.146 125 P CA 1.563 64.700 63.100 0.061 0.000 0.813 125 P CB 0.506 32.222 31.700 0.027 0.000 0.778 126 E N -1.121 119.144 120.200 0.109 0.000 2.479 126 E HA 0.180 4.523 4.350 -0.012 0.000 0.193 126 E C 0.768 177.421 176.600 0.088 0.000 1.049 126 E CA -0.135 56.317 56.400 0.087 0.000 0.870 126 E CB -0.432 29.317 29.700 0.081 0.000 0.944 126 E HN 0.116 nan 8.360 nan 0.000 0.492 127 A N 1.445 124.339 122.820 0.123 0.000 2.546 127 A HA 0.056 4.369 4.320 -0.012 0.000 0.243 127 A C 0.519 178.136 177.584 0.055 0.000 1.063 127 A CA -0.072 52.020 52.037 0.091 0.000 0.757 127 A CB 0.049 19.128 19.000 0.131 0.000 0.991 127 A HN -0.053 nan 8.150 nan 0.000 0.503 128 R N 3.463 123.984 120.500 0.034 0.000 2.419 128 R HA 0.277 4.610 4.340 -0.012 0.000 0.305 128 R C 0.008 176.309 176.300 0.001 0.000 1.242 128 R CA -0.307 55.803 56.100 0.016 0.000 1.105 128 R CB -0.192 30.115 30.300 0.011 0.000 1.116 128 R HN 0.775 nan 8.270 nan 0.000 0.523 129 M N 1.152 120.748 119.600 -0.008 0.000 2.250 129 M HA 0.222 4.695 4.480 -0.012 0.000 0.344 129 M C 1.730 177.976 176.300 -0.090 0.000 1.150 129 M CA -0.160 55.112 55.300 -0.045 0.000 1.147 129 M CB 1.369 33.950 32.600 -0.033 0.000 1.498 129 M HN 0.576 nan 8.290 nan 0.000 0.461 130 S N 0.363 115.949 115.700 -0.191 0.000 2.458 130 S HA 0.191 4.654 4.470 -0.012 0.000 0.223 130 S C 1.348 175.851 174.600 -0.162 0.000 1.019 130 S CA 0.667 58.736 58.200 -0.219 0.000 0.937 130 S CB -0.025 62.883 63.200 -0.486 0.000 0.788 130 S HN 1.070 nan 8.310 nan 0.000 0.511 131 G N 1.316 110.011 108.800 -0.175 0.000 2.232 131 G HA2 -0.222 3.731 3.960 -0.012 0.000 0.226 131 G HA3 -0.222 3.731 3.960 -0.012 0.000 0.226 131 G C 0.065 174.934 174.900 -0.052 0.000 0.996 131 G CA 0.246 45.295 45.100 -0.084 0.000 0.626 131 G HN 1.086 nan 8.290 nan 0.000 0.509 132 H N -0.830 118.211 119.070 -0.048 0.000 2.500 132 H HA 0.668 5.217 4.556 -0.012 0.000 0.351 132 H C 1.149 176.429 175.328 -0.080 0.000 1.281 132 H CA -0.515 55.497 56.048 -0.061 0.000 1.368 132 H CB 1.231 30.956 29.762 -0.062 0.000 1.616 132 H HN 0.479 nan 8.280 nan 0.000 0.591 133 G N -0.741 108.190 108.800 0.218 0.000 3.774 133 G HA2 0.117 4.070 3.960 -0.012 0.000 0.287 133 G HA3 0.117 4.070 3.960 -0.012 0.000 0.287 133 G C -0.659 174.304 174.900 0.104 0.000 1.030 133 G CA -0.026 45.130 45.100 0.094 0.000 0.824 133 G HN 0.776 nan 8.290 nan 0.000 0.518 134 C N 1.472 120.898 119.300 0.210 0.000 2.373 134 C HA 0.509 4.962 4.460 -0.012 0.000 0.354 134 C C 1.421 176.406 174.990 -0.008 0.000 1.249 134 C CA -0.635 58.393 59.018 0.016 0.000 1.784 134 C CB -0.922 26.671 27.740 -0.245 0.000 2.408 134 C HN 0.405 nan 8.230 nan 0.000 0.542 135 L N 5.169 126.343 121.223 -0.082 0.000 2.653 135 L HA 0.145 4.478 4.340 -0.012 0.000 0.232 135 L C 2.210 178.970 176.870 -0.185 0.000 1.169 135 L CA 0.192 54.860 54.840 -0.286 0.000 0.951 135 L CB -0.674 41.199 42.059 -0.311 0.000 1.181 135 L HN 0.843 nan 8.230 nan 0.000 0.460 136 E N 1.730 121.841 120.200 -0.148 0.000 2.147 136 E HA -0.320 4.023 4.350 -0.012 0.000 0.199 136 E C 2.116 178.671 176.600 -0.075 0.000 1.005 136 E CA 1.728 57.985 56.400 -0.239 0.000 0.810 136 E CB 0.124 29.799 29.700 -0.041 0.000 0.736 136 E HN 0.464 nan 8.360 nan 0.000 0.460 137 K N -0.327 120.078 120.400 0.007 0.000 2.057 137 K HA -0.178 4.134 4.320 -0.012 0.000 0.207 137 K C 1.846 178.570 176.600 0.207 0.000 1.049 137 K CA 1.639 57.986 56.287 0.101 0.000 0.931 137 K CB -0.234 32.331 32.500 0.108 0.000 0.714 137 K HN 0.226 nan 8.250 nan 0.000 0.440 138 W N 0.669 121.961 121.300 -0.014 0.000 2.355 138 W HA -0.046 4.608 4.660 -0.011 0.000 0.309 138 W C 2.479 178.985 176.519 -0.023 0.000 1.206 138 W CA 1.095 58.423 57.345 -0.029 0.000 1.284 138 W CB -1.144 28.354 29.460 0.063 0.000 1.145 138 W HN 0.257 nan 8.180 nan 0.000 0.502 139 A N 0.448 123.384 122.820 0.193 0.000 1.902 139 A HA -0.209 4.104 4.320 -0.012 0.000 0.217 139 A C 2.110 179.811 177.584 0.196 0.000 1.181 139 A CA 1.884 53.993 52.037 0.121 0.000 0.623 139 A CB -0.815 18.080 19.000 -0.176 0.000 0.818 139 A HN 0.296 nan 8.150 nan 0.000 0.443 140 R N -0.484 120.126 120.500 0.184 0.000 2.152 140 R HA -0.105 4.228 4.340 -0.012 0.000 0.232 140 R C 0.566 176.952 176.300 0.143 0.000 1.117 140 R CA 1.275 57.504 56.100 0.214 0.000 0.981 140 R CB -0.273 30.143 30.300 0.194 0.000 0.870 140 R HN 0.397 nan 8.270 nan 0.000 0.451 141 D N -0.749 119.712 120.400 0.101 0.000 2.336 141 D HA 0.070 4.703 4.640 -0.012 0.000 0.229 141 D C 0.811 177.119 176.300 0.014 0.000 1.061 141 D CA 0.648 54.664 54.000 0.028 0.000 0.875 141 D CB 0.547 41.319 40.800 -0.046 0.000 0.904 141 D HN 0.421 nan 8.370 nan 0.000 0.525 142 G N 0.136 108.987 108.800 0.085 0.000 2.132 142 G HA2 -0.257 3.696 3.960 -0.012 0.000 0.228 142 G HA3 -0.257 3.696 3.960 -0.012 0.000 0.228 142 G C 0.232 175.173 174.900 0.068 0.000 1.000 142 G CA -0.028 45.128 45.100 0.093 0.000 0.693 142 G HN 0.254 nan 8.290 nan 0.000 0.515 143 V N 1.369 121.334 119.914 0.085 0.000 2.353 143 V HA 0.494 4.607 4.120 -0.012 0.000 0.264 143 V C 0.619 176.816 176.094 0.172 0.000 1.049 143 V CA -0.644 61.721 62.300 0.108 0.000 0.896 143 V CB 1.298 33.214 31.823 0.154 0.000 1.025 143 V HN 0.428 nan 8.190 nan 0.000 0.475 144 L N 7.553 128.851 121.223 0.126 0.000 2.325 144 L HA 0.407 4.740 4.340 -0.012 0.000 0.284 144 L C -0.263 176.644 176.870 0.061 0.000 1.089 144 L CA 0.413 55.326 54.840 0.122 0.000 0.836 144 L CB 0.442 42.566 42.059 0.108 0.000 1.184 144 L HN 0.522 nan 8.230 nan 0.000 0.444 145 L N 6.795 128.063 121.223 0.075 0.000 2.314 145 L HA 0.378 4.711 4.340 -0.012 0.000 0.275 145 L C -0.806 175.994 176.870 -0.117 0.000 1.068 145 L CA -0.291 54.589 54.840 0.068 0.000 0.894 145 L CB 0.943 43.100 42.059 0.163 0.000 1.275 145 L HN 0.467 nan 8.230 nan 0.000 0.432 146 L N 3.637 124.738 121.223 -0.204 0.000 2.319 146 L HA 0.502 4.835 4.340 -0.012 0.000 0.281 146 L C -0.221 176.459 176.870 -0.317 0.000 1.005 146 L CA -0.209 54.378 54.840 -0.422 0.000 0.828 146 L CB 1.147 42.883 42.059 -0.539 0.000 1.227 146 L HN 0.361 nan 8.230 nan 0.000 0.415 147 N N 1.690 120.170 118.700 -0.368 0.000 2.525 147 N HA 0.176 4.909 4.740 -0.012 0.000 0.271 147 N C 1.047 176.424 175.510 -0.221 0.000 1.194 147 N CA 0.583 53.459 53.050 -0.291 0.000 0.964 147 N CB 1.558 39.837 38.487 -0.347 0.000 1.126 147 N HN 0.745 nan 8.380 nan 0.000 0.452 148 T N -2.577 111.937 114.554 -0.066 0.000 3.023 148 T HA 0.001 4.344 4.350 -0.012 0.000 0.266 148 T C 0.690 175.421 174.700 0.052 0.000 1.093 148 T CA 0.747 62.872 62.100 0.042 0.000 1.129 148 T CB -0.032 68.968 68.868 0.221 0.000 0.899 148 T HN 0.313 nan 8.240 nan 0.000 0.491 149 T N 1.941 116.470 114.554 -0.042 0.000 2.786 149 T HA 0.560 4.903 4.350 -0.012 0.000 0.283 149 T C 0.758 175.251 174.700 -0.345 0.000 0.992 149 T CA -0.621 61.461 62.100 -0.031 0.000 0.954 149 T CB 1.557 70.451 68.868 0.044 0.000 0.934 149 T HN 0.126 nan 8.240 nan 0.000 0.440 150 L N 2.350 123.054 121.223 -0.866 0.000 2.529 150 L HA 0.178 4.511 4.340 -0.012 0.000 0.223 150 L C 1.423 177.876 176.870 -0.695 0.000 1.113 150 L CA 0.283 54.508 54.840 -1.026 0.000 0.861 150 L CB -0.069 40.935 42.059 -1.757 0.000 1.012 150 L HN 0.689 nan 8.230 nan 0.000 0.461 151 T N -3.399 110.937 114.554 -0.363 0.000 2.864 151 T HA 0.694 5.036 4.350 -0.012 0.000 0.289 151 T C -0.746 173.946 174.700 -0.013 0.000 1.082 151 T CA -0.732 61.381 62.100 0.021 0.000 1.009 151 T CB 2.823 71.998 68.868 0.512 0.000 1.234 151 T HN -0.205 nan 8.240 nan 0.000 0.526 152 V N -0.240 119.530 119.914 -0.241 0.000 3.167 152 V HA 0.622 4.735 4.120 -0.012 0.000 0.293 152 V C -1.466 174.271 176.094 -0.596 0.000 1.379 152 V CA -1.114 60.864 62.300 -0.538 0.000 1.019 152 V CB 2.264 33.964 31.823 -0.206 0.000 1.115 152 V HN 1.252 nan 8.190 nan 0.000 0.442 153 K N 4.319 124.375 120.400 -0.575 0.000 2.276 153 K HA 0.453 4.765 4.320 -0.012 0.000 0.283 153 K C 0.249 176.788 176.600 -0.102 0.000 1.044 153 K CA -0.532 55.625 56.287 -0.217 0.000 0.944 153 K CB 0.732 33.195 32.500 -0.062 0.000 1.012 153 K HN 0.765 nan 8.250 nan 0.000 0.472 154 R N 2.852 123.333 120.500 -0.032 0.000 2.537 154 R HA -0.073 4.260 4.340 -0.012 0.000 0.281 154 R C 0.545 176.857 176.300 0.021 0.000 0.988 154 R CA 1.651 57.759 56.100 0.013 0.000 1.077 154 R CB -0.231 30.087 30.300 0.030 0.000 0.932 154 R HN 0.981 nan 8.270 nan 0.000 0.409 155 G N 1.855 110.703 108.800 0.079 0.000 2.162 155 G HA2 -0.268 3.685 3.960 -0.012 0.000 0.260 155 G HA3 -0.268 3.685 3.960 -0.012 0.000 0.260 155 G C -0.134 174.693 174.900 -0.122 0.000 0.976 155 G CA 0.160 45.305 45.100 0.076 0.000 0.655 155 G HN 1.017 nan 8.290 nan 0.000 0.533 156 A N -0.500 122.150 122.820 -0.283 0.000 2.651 156 A HA 0.935 5.248 4.320 -0.012 0.000 0.290 156 A C 0.386 177.692 177.584 -0.463 0.000 1.185 156 A CA 0.837 52.683 52.037 -0.318 0.000 0.746 156 A CB 0.575 19.491 19.000 -0.141 0.000 1.213 156 A HN 2.108 nan 8.150 nan 0.000 0.429 157 A N 1.610 123.985 122.820 -0.742 0.000 2.540 157 A HA 0.518 4.831 4.320 -0.012 0.000 0.239 157 A C 1.501 178.951 177.584 -0.223 0.000 1.061 157 A CA 0.842 52.557 52.037 -0.537 0.000 0.758 157 A CB -0.403 18.366 19.000 -0.383 0.000 0.991 157 A HN 2.658 nan 8.150 nan 0.000 0.502 158 A N 1.439 124.174 122.820 -0.142 0.000 2.829 158 A HA -0.201 4.112 4.320 -0.012 0.000 0.267 158 A C 1.734 179.294 177.584 -0.040 0.000 1.370 158 A CA 1.824 53.809 52.037 -0.087 0.000 0.900 158 A CB -2.489 16.463 19.000 -0.081 0.000 1.044 158 A HN 2.273 nan 8.150 nan 0.000 0.691 159 S N -1.586 114.080 115.700 -0.056 0.000 2.474 159 S HA -0.132 4.330 4.470 -0.012 0.000 0.235 159 S C 1.029 175.766 174.600 0.229 0.000 0.997 159 S CA 1.458 59.678 58.200 0.033 0.000 0.949 159 S CB -0.655 62.538 63.200 -0.011 0.000 0.766 159 S HN 0.855 nan 8.310 nan 0.000 0.517 160 H N 0.924 120.024 119.070 0.050 0.000 2.542 160 H HA 0.269 4.818 4.556 -0.012 0.000 0.283 160 H C 1.752 177.154 175.328 0.123 0.000 1.059 160 H CA 0.197 56.313 56.048 0.113 0.000 1.162 160 H CB 0.383 30.270 29.762 0.208 0.000 1.539 160 H HN 0.618 nan 8.280 nan 0.000 0.543 161 S N 0.684 116.490 115.700 0.176 0.000 2.469 161 S HA -0.096 4.367 4.470 -0.012 0.000 0.238 161 S C 1.651 176.318 174.600 0.111 0.000 0.998 161 S CA 0.637 58.905 58.200 0.115 0.000 0.957 161 S CB -0.012 63.206 63.200 0.031 0.000 0.764 161 S HN 0.400 nan 8.310 nan 0.000 0.514 162 R N 0.569 121.127 120.500 0.096 0.000 2.509 162 R HA 0.406 4.739 4.340 -0.012 0.000 0.300 162 R C 1.487 177.810 176.300 0.038 0.000 0.985 162 R CA 0.324 56.463 56.100 0.065 0.000 1.092 162 R CB -0.057 30.271 30.300 0.046 0.000 1.237 162 R HN 0.695 nan 8.270 nan 0.000 0.546 163 I N -3.480 117.107 120.570 0.029 0.000 3.684 163 I HA 0.319 4.482 4.170 -0.012 0.000 0.304 163 I C 0.919 176.968 176.117 -0.113 0.000 1.278 163 I CA 0.764 62.026 61.300 -0.063 0.000 1.272 163 I CB 0.445 38.357 38.000 -0.147 0.000 1.029 163 I HN 0.171 nan 8.210 nan 0.000 0.458 164 G N 0.414 109.190 108.800 -0.039 0.000 2.192 164 G HA2 -0.265 3.688 3.960 -0.012 0.000 0.193 164 G HA3 -0.265 3.688 3.960 -0.012 0.000 0.193 164 G C 0.360 175.274 174.900 0.022 0.000 0.999 164 G CA 0.066 45.147 45.100 -0.032 0.000 0.659 164 G HN 0.577 nan 8.290 nan 0.000 0.503 165 W N 1.087 122.424 121.300 0.061 0.000 2.363 165 W HA 0.109 4.760 4.660 -0.014 0.000 0.296 165 W C 2.161 178.762 176.519 0.136 0.000 1.212 165 W CA 1.272 58.657 57.345 0.066 0.000 1.260 165 W CB -0.011 29.451 29.460 0.004 0.000 1.131 165 W HN 0.321 nan 8.180 nan 0.000 0.530 166 D N -0.519 120.085 120.400 0.341 0.000 2.149 166 D HA -0.206 4.427 4.640 -0.012 0.000 0.198 166 D C 2.040 178.463 176.300 0.205 0.000 0.990 166 D CA 1.285 55.430 54.000 0.241 0.000 0.839 166 D CB -0.420 40.499 40.800 0.198 0.000 0.948 166 D HN 0.047 nan 8.370 nan 0.000 0.460 167 R N -0.394 120.222 120.500 0.194 0.000 2.075 167 R HA -0.111 4.222 4.340 -0.012 0.000 0.232 167 R C 2.085 178.510 176.300 0.208 0.000 1.126 167 R CA 0.738 56.930 56.100 0.152 0.000 0.963 167 R CB -0.396 29.971 30.300 0.113 0.000 0.858 167 R HN 0.250 nan 8.270 nan 0.000 0.435 168 F N 0.833 120.867 119.950 0.141 0.000 2.075 168 F HA -0.195 4.327 4.527 -0.008 0.000 0.297 168 F C 1.992 177.921 175.800 0.216 0.000 1.113 168 F CA 1.538 59.653 58.000 0.191 0.000 1.218 168 F CB -0.307 38.865 39.000 0.287 0.000 0.984 168 F HN -0.213 nan 8.300 nan 0.000 0.472 169 V N 0.568 120.781 119.914 0.499 0.000 2.407 169 V HA -0.245 3.868 4.120 -0.012 0.000 0.248 169 V C 2.732 178.874 176.094 0.081 0.000 1.055 169 V CA 1.897 64.351 62.300 0.257 0.000 1.049 169 V CB -1.639 30.280 31.823 0.160 0.000 0.662 169 V HN 0.590 nan 8.190 nan 0.000 0.455 170 G N 0.033 108.885 108.800 0.087 0.000 2.422 170 G HA2 -0.158 3.794 3.960 -0.012 0.000 0.218 170 G HA3 -0.158 3.794 3.960 -0.012 0.000 0.218 170 G C 1.609 176.516 174.900 0.012 0.000 1.146 170 G CA 0.944 46.065 45.100 0.035 0.000 0.769 170 G HN 0.581 nan 8.290 nan 0.000 0.547 171 G N 0.456 109.249 108.800 -0.011 0.000 2.421 171 G HA2 -0.138 3.815 3.960 -0.012 0.000 0.216 171 G HA3 -0.138 3.815 3.960 -0.012 0.000 0.216 171 G C 1.786 176.662 174.900 -0.040 0.000 1.171 171 G CA 1.208 46.279 45.100 -0.047 0.000 0.775 171 G HN 0.311 nan 8.290 nan 0.000 0.543 172 V N 1.224 121.102 119.914 -0.060 0.000 2.287 172 V HA -0.175 3.938 4.120 -0.012 0.000 0.248 172 V C 2.793 178.960 176.094 0.122 0.000 1.053 172 V CA 1.647 63.981 62.300 0.057 0.000 1.027 172 V CB -0.424 31.488 31.823 0.148 0.000 0.646 172 V HN 0.389 nan 8.190 nan 0.000 0.447 173 I N -0.575 120.047 120.570 0.086 0.000 2.226 173 I HA -0.254 3.909 4.170 -0.012 0.000 0.245 173 I C 2.770 178.951 176.117 0.108 0.000 1.100 173 I CA 1.579 62.947 61.300 0.114 0.000 1.374 173 I CB -0.392 37.666 38.000 0.097 0.000 1.057 173 I HN 0.213 nan 8.210 nan 0.000 0.413 174 R N 0.308 120.843 120.500 0.059 0.000 2.081 174 R HA -0.113 4.220 4.340 -0.012 0.000 0.235 174 R C 2.466 178.801 176.300 0.058 0.000 1.131 174 R CA 1.236 57.362 56.100 0.043 0.000 0.960 174 R CB -0.223 30.085 30.300 0.013 0.000 0.856 174 R HN 0.327 nan 8.270 nan 0.000 0.436 175 R N 0.207 120.739 120.500 0.052 0.000 2.092 175 R HA -0.111 4.222 4.340 -0.012 0.000 0.231 175 R C 2.278 178.615 176.300 0.061 0.000 1.119 175 R CA 0.984 57.112 56.100 0.046 0.000 0.970 175 R CB -0.415 29.904 30.300 0.032 0.000 0.864 175 R HN 0.133 nan 8.270 nan 0.000 0.440 176 L N 0.862 122.140 121.223 0.092 0.000 2.046 176 L HA -0.088 4.244 4.340 -0.012 0.000 0.208 176 L C 2.263 179.186 176.870 0.088 0.000 1.077 176 L CA 1.915 56.804 54.840 0.082 0.000 0.747 176 L CB -0.574 41.567 42.059 0.137 0.000 0.896 176 L HN 0.098 nan 8.230 nan 0.000 0.432 177 A N -0.527 122.364 122.820 0.118 0.000 1.933 177 A HA -0.095 4.218 4.320 -0.012 0.000 0.218 177 A C 2.408 180.149 177.584 0.262 0.000 1.175 177 A CA 1.742 53.872 52.037 0.155 0.000 0.628 177 A CB -1.096 17.977 19.000 0.122 0.000 0.814 177 A HN 0.575 nan 8.150 nan 0.000 0.444 178 A N -0.606 122.308 122.820 0.158 0.000 2.014 178 A HA -0.062 4.251 4.320 -0.012 0.000 0.218 178 A C 2.232 179.865 177.584 0.082 0.000 1.163 178 A CA 1.419 53.525 52.037 0.116 0.000 0.652 178 A CB -0.380 18.660 19.000 0.066 0.000 0.808 178 A HN 0.554 nan 8.150 nan 0.000 0.449 179 R N -0.932 119.607 120.500 0.066 0.000 2.127 179 R HA 0.021 4.354 4.340 -0.012 0.000 0.217 179 R C -0.163 176.164 176.300 0.045 0.000 1.074 179 R CA 0.414 56.532 56.100 0.029 0.000 0.991 179 R CB 0.126 30.421 30.300 -0.008 0.000 0.895 179 R HN 0.157 nan 8.270 nan 0.000 0.450 180 R N 2.180 122.736 120.500 0.094 0.000 2.396 180 R HA 0.366 4.699 4.340 -0.012 0.000 0.292 180 R C -2.533 173.920 176.300 0.254 0.000 1.240 180 R CA -2.280 53.890 56.100 0.117 0.000 1.270 180 R CB 1.303 31.644 30.300 0.069 0.000 1.108 180 R HN 0.262 nan 8.270 nan 0.000 0.573 181 P HA 0.073 nan 4.420 nan 0.000 0.271 181 P C 0.599 177.977 177.300 0.129 0.000 1.218 181 P CA 0.431 63.569 63.100 0.064 0.000 0.780 181 P CB 0.934 32.617 31.700 -0.028 0.000 0.901 182 G N 1.324 110.220 108.800 0.161 0.000 2.132 182 G HA2 -0.196 3.757 3.960 -0.012 0.000 0.234 182 G HA3 -0.196 3.757 3.960 -0.012 0.000 0.234 182 G C -0.082 175.066 174.900 0.413 0.000 0.989 182 G CA -0.354 44.933 45.100 0.311 0.000 0.676 182 G HN 0.437 nan 8.290 nan 0.000 0.522 183 L N 0.063 121.576 121.223 0.483 0.000 2.436 183 L HA 0.554 4.887 4.340 -0.012 0.000 0.265 183 L C 0.908 177.814 176.870 0.060 0.000 1.168 183 L CA -0.876 54.045 54.840 0.134 0.000 0.815 183 L CB 1.309 43.241 42.059 -0.213 0.000 1.109 183 L HN -0.045 nan 8.230 nan 0.000 0.462 184 V N 2.262 122.121 119.914 -0.091 0.000 2.427 184 V HA 0.329 4.442 4.120 -0.012 0.000 0.286 184 V C -0.412 175.526 176.094 -0.260 0.000 1.034 184 V CA -0.259 61.967 62.300 -0.125 0.000 0.893 184 V CB 1.263 33.058 31.823 -0.047 0.000 0.982 184 V HN 0.340 nan 8.190 nan 0.000 0.452 185 F N 4.522 124.377 119.950 -0.159 0.000 2.458 185 F HA 0.634 5.163 4.527 0.003 0.000 0.336 185 F C 0.278 175.947 175.800 -0.218 0.000 1.114 185 F CA -0.550 57.348 58.000 -0.170 0.000 0.987 185 F CB 1.864 40.767 39.000 -0.162 0.000 1.130 185 F HN 0.236 nan 8.300 nan 0.000 0.458 186 M N 5.620 125.155 119.600 -0.109 0.000 2.078 186 M HA 0.430 4.903 4.480 -0.012 0.000 0.320 186 M C -1.327 174.742 176.300 -0.386 0.000 0.969 186 M CA -0.327 54.802 55.300 -0.285 0.000 0.929 186 M CB 1.430 33.737 32.600 -0.489 0.000 1.504 186 M HN 0.387 nan 8.290 nan 0.000 0.419 187 L N 4.028 125.191 121.223 -0.101 0.000 2.324 187 L HA 0.457 4.790 4.340 -0.012 0.000 0.274 187 L C -1.326 175.743 176.870 0.332 0.000 1.012 187 L CA -0.582 54.278 54.840 0.033 0.000 0.859 187 L CB 0.697 42.791 42.059 0.057 0.000 1.224 187 L HN 0.619 nan 8.230 nan 0.000 0.429 188 W N 3.238 124.699 121.300 0.269 0.000 2.314 188 W HA 0.659 5.313 4.660 -0.009 0.000 0.310 188 W C 0.750 177.414 176.519 0.243 0.000 1.075 188 W CA -0.767 56.763 57.345 0.308 0.000 1.253 188 W CB 1.158 30.819 29.460 0.336 0.000 1.238 188 W HN 0.673 nan 8.180 nan 0.000 0.440 189 G N 1.448 110.489 108.800 0.402 0.000 2.699 189 G HA2 -0.232 3.721 3.960 -0.012 0.000 0.686 189 G HA3 -0.232 3.721 3.960 -0.012 0.000 0.686 189 G C 0.628 175.645 174.900 0.195 0.000 1.301 189 G CA -0.345 44.913 45.100 0.263 0.000 0.816 189 G HN 0.372 nan 8.290 nan 0.000 0.595 190 T N 0.104 114.746 114.554 0.148 0.000 2.720 190 T HA -0.187 4.155 4.350 -0.012 0.000 0.268 190 T C 1.891 176.653 174.700 0.103 0.000 1.037 190 T CA 2.527 64.691 62.100 0.107 0.000 1.144 190 T CB -0.372 68.550 68.868 0.089 0.000 0.864 190 T HN 0.900 nan 8.240 nan 0.000 0.444 191 H N 1.639 120.751 119.070 0.069 0.000 2.290 191 H HA 0.044 4.596 4.556 -0.007 0.000 0.298 191 H C 2.272 177.631 175.328 0.051 0.000 1.087 191 H CA 1.810 57.889 56.048 0.053 0.000 1.291 191 H CB -0.625 29.166 29.762 0.048 0.000 1.369 191 H HN 0.288 nan 8.280 nan 0.000 0.492 192 A N 0.396 123.225 122.820 0.016 0.000 1.908 192 A HA -0.242 4.071 4.320 -0.012 0.000 0.218 192 A C 2.315 179.853 177.584 -0.077 0.000 1.181 192 A CA 1.917 53.932 52.037 -0.037 0.000 0.627 192 A CB -0.662 18.411 19.000 0.122 0.000 0.818 192 A HN 0.698 nan 8.150 nan 0.000 0.445 193 Q N -0.599 119.194 119.800 -0.011 0.000 2.167 193 Q HA -0.126 4.207 4.340 -0.012 0.000 0.202 193 Q C 1.528 177.487 176.000 -0.068 0.000 0.970 193 Q CA 1.328 57.118 55.803 -0.022 0.000 0.855 193 Q CB -0.126 28.630 28.738 0.030 0.000 0.911 193 Q HN 0.613 nan 8.270 nan 0.000 0.438 194 N N -0.093 118.552 118.700 -0.092 0.000 2.376 194 N HA 0.004 4.737 4.740 -0.012 0.000 0.177 194 N C 1.284 176.713 175.510 -0.135 0.000 1.024 194 N CA 1.026 54.019 53.050 -0.095 0.000 0.893 194 N CB 0.025 38.470 38.487 -0.069 0.000 0.980 194 N HN 0.197 nan 8.380 nan 0.000 0.439 195 A N 0.251 122.940 122.820 -0.218 0.000 1.975 195 A HA 0.141 4.453 4.320 -0.012 0.000 0.215 195 A C 0.523 178.023 177.584 -0.140 0.000 1.170 195 A CA 0.626 52.543 52.037 -0.200 0.000 0.656 195 A CB 0.205 19.013 19.000 -0.320 0.000 0.821 195 A HN 0.053 nan 8.150 nan 0.000 0.449 196 I N 0.139 120.617 120.570 -0.154 0.000 2.410 196 I HA 0.362 4.525 4.170 -0.012 0.000 0.286 196 I C -0.591 175.391 176.117 -0.225 0.000 1.009 196 I CA -0.235 60.957 61.300 -0.180 0.000 1.111 196 I CB 1.186 39.082 38.000 -0.172 0.000 1.262 196 I HN 0.190 nan 8.210 nan 0.000 0.443 197 R N 5.132 125.496 120.500 -0.227 0.000 2.748 197 R HA 0.420 4.752 4.340 -0.012 0.000 0.283 197 R C -2.390 173.766 176.300 -0.240 0.000 1.507 197 R CA -1.363 54.612 56.100 -0.209 0.000 1.666 197 R CB 0.332 30.557 30.300 -0.125 0.000 1.237 197 R HN 0.373 nan 8.270 nan 0.000 0.633 198 P HA -0.044 nan 4.420 nan 0.000 0.269 198 P C -0.454 176.777 177.300 -0.115 0.000 1.209 198 P CA -0.300 62.588 63.100 -0.353 0.000 0.776 198 P CB 0.621 31.807 31.700 -0.857 0.000 0.876 199 D N 3.323 123.740 120.400 0.027 0.000 2.363 199 D HA -0.004 4.629 4.640 -0.012 0.000 0.263 199 D C -1.290 175.028 176.300 0.030 0.000 1.258 199 D CA -1.647 52.365 54.000 0.020 0.000 0.907 199 D CB 0.640 41.454 40.800 0.023 0.000 1.107 199 D HN 0.207 nan 8.370 nan 0.000 0.495 200 P HA -0.101 nan 4.420 nan 0.000 0.239 200 P C 0.934 178.235 177.300 0.002 0.000 1.184 200 P CA 0.687 63.783 63.100 -0.005 0.000 0.760 200 P CB 0.138 31.824 31.700 -0.024 0.000 0.884 201 R N -0.112 120.385 120.500 -0.005 0.000 2.265 201 R HA 0.257 4.589 4.340 -0.012 0.000 0.194 201 R C 2.019 178.305 176.300 -0.024 0.000 0.931 201 R CA 0.750 56.848 56.100 -0.004 0.000 1.032 201 R CB -1.249 29.045 30.300 -0.010 0.000 0.980 201 R HN 0.174 nan 8.270 nan 0.000 0.497 202 V N 0.227 120.091 119.914 -0.085 0.000 2.922 202 V HA 0.205 4.318 4.120 -0.012 0.000 0.242 202 V C 0.243 176.141 176.094 -0.325 0.000 1.094 202 V CA 0.291 62.445 62.300 -0.243 0.000 1.106 202 V CB -0.082 31.512 31.823 -0.383 0.000 0.799 202 V HN 0.626 nan 8.190 nan 0.000 0.474 203 H N -1.617 117.511 119.070 0.096 0.000 2.771 203 H HA 0.397 4.940 4.556 -0.022 0.000 0.367 203 H C -0.770 174.521 175.328 -0.061 0.000 1.172 203 H CA -0.717 55.397 56.048 0.111 0.000 1.186 203 H CB 1.743 31.656 29.762 0.252 0.000 1.790 203 H HN 0.202 nan 8.280 nan 0.000 0.556 204 C N 2.794 121.995 119.300 -0.164 0.000 2.246 204 C HA 0.431 4.884 4.460 -0.012 0.000 0.329 204 C C -0.098 174.800 174.990 -0.155 0.000 1.221 204 C CA -0.348 58.374 59.018 -0.493 0.000 1.697 204 C CB -1.650 25.288 27.740 -1.338 0.000 2.312 204 C HN 0.426 nan 8.230 nan 0.000 0.509 205 V N 8.708 128.562 119.914 -0.100 0.000 2.333 205 V HA 0.371 4.484 4.120 -0.012 0.000 0.274 205 V C 0.052 176.080 176.094 -0.109 0.000 1.028 205 V CA -0.164 62.102 62.300 -0.056 0.000 0.851 205 V CB 0.983 32.761 31.823 -0.075 0.000 1.000 205 V HN 0.741 nan 8.190 nan 0.000 0.456 206 L N 5.778 126.905 121.223 -0.161 0.000 2.296 206 L HA 0.613 4.946 4.340 -0.012 0.000 0.286 206 L C -0.044 176.804 176.870 -0.038 0.000 1.023 206 L CA -0.537 54.115 54.840 -0.313 0.000 0.812 206 L CB 1.587 43.123 42.059 -0.872 0.000 1.223 206 L HN 0.529 nan 8.230 nan 0.000 0.421 207 K N 2.999 123.518 120.400 0.198 0.000 2.259 207 K HA 0.723 5.035 4.320 -0.012 0.000 0.249 207 K C -1.365 175.615 176.600 0.632 0.000 0.942 207 K CA -0.604 55.923 56.287 0.400 0.000 0.816 207 K CB 2.730 35.349 32.500 0.198 0.000 1.155 207 K HN 0.230 nan 8.250 nan 0.000 0.428 208 F N -0.166 120.016 119.950 0.387 0.000 2.745 208 F HA 0.242 4.761 4.527 -0.015 0.000 0.316 208 F C -0.462 175.442 175.800 0.174 0.000 1.155 208 F CA -0.522 57.552 58.000 0.122 0.000 0.937 208 F CB 1.529 40.356 39.000 -0.289 0.000 1.361 208 F HN 0.631 nan 8.300 nan 0.000 0.472 209 S N 1.643 117.223 115.700 -0.199 0.000 2.608 209 S HA 0.217 4.680 4.470 -0.012 0.000 0.261 209 S C -0.169 174.622 174.600 0.318 0.000 1.314 209 S CA -0.764 57.440 58.200 0.007 0.000 0.992 209 S CB 0.412 63.506 63.200 -0.177 0.000 0.935 209 S HN 0.634 nan 8.310 nan 0.000 0.564 210 N N 2.059 120.904 118.700 0.243 0.000 2.513 210 N HA 0.175 4.908 4.740 -0.012 0.000 0.268 210 N C -1.555 174.023 175.510 0.113 0.000 1.180 210 N CA -1.806 51.387 53.050 0.237 0.000 0.948 210 N CB 0.916 39.513 38.487 0.182 0.000 1.083 210 N HN 0.410 nan 8.380 nan 0.000 0.455 211 P HA -0.041 nan 4.420 nan 0.000 0.245 211 P C 0.362 177.572 177.300 -0.151 0.000 1.212 211 P CA 0.136 62.883 63.100 -0.589 0.000 0.774 211 P CB 0.124 30.975 31.700 -1.416 0.000 0.999 212 S N 2.549 118.253 115.700 0.008 0.000 2.561 212 S HA 0.010 4.473 4.470 -0.012 0.000 0.294 212 S C -0.837 173.793 174.600 0.049 0.000 1.294 212 S CA -0.749 57.489 58.200 0.062 0.000 1.055 212 S CB 0.029 63.281 63.200 0.086 0.000 0.819 212 S HN 0.058 nan 8.310 nan 0.000 0.503 213 P HA -0.064 nan 4.420 nan 0.000 0.225 213 P C 1.092 178.421 177.300 0.048 0.000 1.148 213 P CA 0.651 63.780 63.100 0.049 0.000 0.779 213 P CB 0.041 31.772 31.700 0.052 0.000 0.780 214 L N -0.421 120.833 121.223 0.052 0.000 2.313 214 L HA 0.061 4.394 4.340 -0.012 0.000 0.214 214 L C 1.561 178.457 176.870 0.044 0.000 1.119 214 L CA 0.859 55.726 54.840 0.046 0.000 0.809 214 L CB -1.168 40.919 42.059 0.047 0.000 0.933 214 L HN -0.064 nan 8.230 nan 0.000 0.449 215 S N -0.086 115.645 115.700 0.052 0.000 2.533 215 S HA 0.044 4.507 4.470 -0.012 0.000 0.282 215 S C 1.109 175.734 174.600 0.042 0.000 1.304 215 S CA -0.249 57.981 58.200 0.051 0.000 1.063 215 S CB 0.453 63.697 63.200 0.073 0.000 0.881 215 S HN 0.241 nan 8.310 nan 0.000 0.493 216 K N 2.931 123.348 120.400 0.027 0.000 2.417 216 K HA 0.199 4.512 4.320 -0.012 0.000 0.196 216 K C -0.582 176.027 176.600 0.015 0.000 1.023 216 K CA -0.005 56.295 56.287 0.020 0.000 1.122 216 K CB 0.457 32.964 32.500 0.012 0.000 0.850 216 K HN 0.421 nan 8.250 nan 0.000 0.521 217 V N 3.051 122.974 119.914 0.016 0.000 2.394 217 V HA 0.197 4.309 4.120 -0.012 0.000 0.282 217 V C -2.324 173.802 176.094 0.054 0.000 1.031 217 V CA -2.308 59.990 62.300 -0.003 0.000 0.881 217 V CB 1.111 32.893 31.823 -0.068 0.000 0.982 217 V HN 0.038 nan 8.190 nan 0.000 0.451 218 P HA 0.048 nan 4.420 nan 0.000 0.263 218 P C 0.116 177.535 177.300 0.199 0.000 1.195 218 P CA 0.152 63.312 63.100 0.101 0.000 0.762 218 P CB 0.268 32.002 31.700 0.058 0.000 0.799 219 F N 2.976 122.962 119.950 0.060 0.000 2.664 219 F HA 0.165 4.684 4.527 -0.014 0.000 0.296 219 F C 2.037 177.777 175.800 -0.100 0.000 1.125 219 F CA 0.976 59.009 58.000 0.056 0.000 1.444 219 F CB -0.224 38.718 39.000 -0.096 0.000 1.114 219 F HN 0.379 nan 8.300 nan 0.000 0.576 220 G N -0.532 108.285 108.800 0.028 0.000 2.479 220 G HA2 -0.302 3.651 3.960 -0.012 0.000 0.220 220 G HA3 -0.302 3.651 3.960 -0.012 0.000 0.220 220 G C 1.553 176.347 174.900 -0.176 0.000 1.115 220 G CA 1.414 46.480 45.100 -0.056 0.000 0.757 220 G HN 0.433 nan 8.290 nan 0.000 0.560 221 T N -2.948 111.492 114.554 -0.189 0.000 3.129 221 T HA 0.113 4.456 4.350 -0.012 0.000 0.251 221 T C 1.166 175.578 174.700 -0.480 0.000 1.117 221 T CA -0.061 61.918 62.100 -0.201 0.000 1.034 221 T CB -0.734 68.116 68.868 -0.031 0.000 0.968 221 T HN 0.131 nan 8.240 nan 0.000 0.526 222 C N 2.671 121.341 119.300 -1.049 0.000 2.633 222 C HA 0.182 4.634 4.460 -0.012 0.000 0.415 222 C C 1.394 175.841 174.990 -0.906 0.000 1.393 222 C CA -0.097 57.863 59.018 -1.762 0.000 1.700 222 C CB -0.802 25.366 27.740 -2.622 0.000 2.541 222 C HN 0.652 nan 8.230 nan 0.000 0.603 223 Q N 2.862 122.261 119.800 -0.669 0.000 2.188 223 Q HA 0.082 4.415 4.340 -0.012 0.000 0.212 223 Q C 1.228 177.052 176.000 -0.293 0.000 0.846 223 Q CA -0.083 55.507 55.803 -0.355 0.000 0.989 223 Q CB 0.127 28.744 28.738 -0.203 0.000 1.114 223 Q HN 0.889 nan 8.270 nan 0.000 0.488 224 H N -0.463 118.204 119.070 -0.672 0.000 2.387 224 H HA -0.167 4.384 4.556 -0.009 0.000 0.299 224 H C 1.183 176.110 175.328 -0.667 0.000 1.099 224 H CA 1.151 56.824 56.048 -0.625 0.000 1.315 224 H CB 0.109 29.483 29.762 -0.646 0.000 1.380 224 H HN 0.277 nan 8.280 nan 0.000 0.513 225 F N 0.586 120.368 119.950 -0.279 0.000 2.161 225 F HA -0.185 4.337 4.527 -0.009 0.000 0.300 225 F C 2.372 178.158 175.800 -0.023 0.000 1.089 225 F CA 0.878 58.525 58.000 -0.589 0.000 1.282 225 F CB -0.659 37.741 39.000 -0.999 0.000 1.010 225 F HN 0.062 nan 8.300 nan 0.000 0.485 226 L N -0.996 120.268 121.223 0.067 0.000 2.095 226 L HA -0.116 4.217 4.340 -0.012 0.000 0.204 226 L C 2.359 179.291 176.870 0.104 0.000 1.080 226 L CA 0.423 55.335 54.840 0.121 0.000 0.759 226 L CB -0.649 41.373 42.059 -0.062 0.000 0.914 226 L HN -0.070 nan 8.230 nan 0.000 0.439 227 V N 0.137 120.064 119.914 0.021 0.000 2.343 227 V HA -0.287 3.826 4.120 -0.012 0.000 0.247 227 V C 2.755 178.899 176.094 0.083 0.000 1.051 227 V CA 1.761 64.079 62.300 0.029 0.000 1.036 227 V CB -0.920 30.883 31.823 -0.033 0.000 0.654 227 V HN 0.470 nan 8.190 nan 0.000 0.451 228 A N 0.478 123.346 122.820 0.080 0.000 1.883 228 A HA -0.250 4.063 4.320 -0.012 0.000 0.217 228 A C 2.082 179.820 177.584 0.257 0.000 1.186 228 A CA 2.183 54.317 52.037 0.162 0.000 0.624 228 A CB -0.693 18.435 19.000 0.214 0.000 0.822 228 A HN 0.576 nan 8.150 nan 0.000 0.444 229 N N -0.314 118.563 118.700 0.295 0.000 2.166 229 N HA -0.109 4.624 4.740 -0.012 0.000 0.186 229 N C 1.831 177.448 175.510 0.178 0.000 1.019 229 N CA 1.264 54.466 53.050 0.254 0.000 0.856 229 N CB -0.423 38.251 38.487 0.312 0.000 0.993 229 N HN 0.529 nan 8.380 nan 0.000 0.426 230 R N -0.454 120.146 120.500 0.167 0.000 2.081 230 R HA -0.144 4.189 4.340 -0.012 0.000 0.235 230 R C 2.032 178.407 176.300 0.124 0.000 1.131 230 R CA 1.146 57.318 56.100 0.121 0.000 0.960 230 R CB -0.480 29.882 30.300 0.105 0.000 0.856 230 R HN 0.325 nan 8.270 nan 0.000 0.436 231 Y N 1.613 121.939 120.300 0.044 0.000 2.145 231 Y HA -0.201 4.340 4.550 -0.014 0.000 0.286 231 Y C 1.952 177.873 175.900 0.034 0.000 1.145 231 Y CA 1.501 59.621 58.100 0.034 0.000 1.148 231 Y CB -0.295 38.184 38.460 0.031 0.000 0.981 231 Y HN -0.057 nan 8.280 nan 0.000 0.507 232 L N 0.134 121.420 121.223 0.106 0.000 2.042 232 L HA -0.262 4.071 4.340 -0.012 0.000 0.210 232 L C 2.377 179.195 176.870 -0.086 0.000 1.076 232 L CA 1.978 56.815 54.840 -0.004 0.000 0.749 232 L CB -0.629 41.479 42.059 0.081 0.000 0.893 232 L HN 0.302 nan 8.230 nan 0.000 0.432 233 E N -0.463 119.716 120.200 -0.034 0.000 2.160 233 E HA -0.215 4.128 4.350 -0.012 0.000 0.195 233 E C 2.053 178.603 176.600 -0.083 0.000 0.991 233 E CA 1.797 58.173 56.400 -0.041 0.000 0.810 233 E CB -0.160 29.540 29.700 0.000 0.000 0.742 233 E HN 0.617 nan 8.360 nan 0.000 0.466 234 T N -1.619 112.855 114.554 -0.134 0.000 3.035 234 T HA -0.016 4.327 4.350 -0.012 0.000 0.268 234 T C 1.764 176.344 174.700 -0.201 0.000 1.109 234 T CA 0.317 62.328 62.100 -0.149 0.000 1.119 234 T CB 0.106 68.885 68.868 -0.147 0.000 0.900 234 T HN -0.126 nan 8.240 nan 0.000 0.503 235 R N 0.513 120.853 120.500 -0.267 0.000 2.427 235 R HA 0.453 4.786 4.340 -0.012 0.000 0.262 235 R C 1.099 177.325 176.300 -0.124 0.000 0.943 235 R CA 0.412 56.375 56.100 -0.228 0.000 1.081 235 R CB -0.823 29.281 30.300 -0.327 0.000 1.166 235 R HN 0.686 nan 8.270 nan 0.000 0.534 236 S N -0.084 115.558 115.700 -0.096 0.000 3.635 236 S HA -0.176 4.287 4.470 -0.012 0.000 0.328 236 S C 0.139 174.711 174.600 -0.047 0.000 1.135 236 S CA 0.759 58.924 58.200 -0.059 0.000 0.942 236 S CB -1.819 61.352 63.200 -0.047 0.000 0.930 236 S HN 0.550 nan 8.310 nan 0.000 0.512 237 I N 1.165 121.704 120.570 -0.052 0.000 2.441 237 I HA 0.317 4.479 4.170 -0.012 0.000 0.295 237 I C 0.711 176.813 176.117 -0.024 0.000 0.994 237 I CA -0.523 60.758 61.300 -0.032 0.000 1.144 237 I CB 1.848 39.834 38.000 -0.024 0.000 1.314 237 I HN 0.072 nan 8.210 nan 0.000 0.445 238 S N 6.823 122.508 115.700 -0.025 0.000 2.572 238 S HA 0.187 4.650 4.470 -0.012 0.000 0.279 238 S C -2.104 172.476 174.600 -0.035 0.000 1.341 238 S CA -0.684 57.499 58.200 -0.028 0.000 1.043 238 S CB 0.261 63.440 63.200 -0.035 0.000 0.887 238 S HN 0.446 nan 8.310 nan 0.000 0.516 239 P HA 0.331 nan 4.420 nan 0.000 0.278 239 P C -0.814 176.394 177.300 -0.153 0.000 1.266 239 P CA -0.567 62.509 63.100 -0.040 0.000 0.807 239 P CB 0.487 32.194 31.700 0.012 0.000 1.094 240 I N 1.389 121.786 120.570 -0.289 0.000 2.396 240 I HA 0.146 4.309 4.170 -0.012 0.000 0.292 240 I C 0.632 176.328 176.117 -0.702 0.000 0.999 240 I CA -0.321 60.592 61.300 -0.645 0.000 1.310 240 I CB 0.370 37.566 38.000 -1.341 0.000 1.404 240 I HN 0.371 nan 8.210 nan 0.000 0.496 241 D N 5.237 125.324 120.400 -0.523 0.000 2.365 241 D HA 0.080 4.713 4.640 -0.012 0.000 0.237 241 D C 0.377 176.426 176.300 -0.418 0.000 1.190 241 D CA -0.170 53.607 54.000 -0.372 0.000 0.867 241 D CB 0.411 41.102 40.800 -0.182 0.000 1.050 241 D HN 0.363 nan 8.370 nan 0.000 0.491 242 W N 2.616 123.721 121.300 -0.325 0.000 3.077 242 W HA 0.089 4.740 4.660 -0.015 0.000 0.245 242 W C 0.908 177.485 176.519 0.097 0.000 1.316 242 W CA -0.409 56.774 57.345 -0.269 0.000 1.537 242 W CB -0.021 29.207 29.460 -0.387 0.000 1.131 242 W HN 0.219 nan 8.180 nan 0.000 0.695 243 S N 0.738 116.542 115.700 0.173 0.000 2.563 243 S HA 0.268 4.731 4.470 -0.012 0.000 0.284 243 S C -0.023 174.724 174.600 0.246 0.000 1.331 243 S CA -0.241 58.058 58.200 0.166 0.000 1.047 243 S CB 1.469 64.705 63.200 0.060 0.000 0.859 243 S HN -0.005 nan 8.310 nan 0.000 0.514 244 V N 0.000 119.977 119.914 0.105 0.000 2.409 244 V HA 0.000 4.113 4.120 -0.012 0.000 0.244 244 V CA 0.000 62.270 62.300 -0.051 0.000 1.235 244 V CB 0.000 31.695 31.823 -0.214 0.000 1.184 244 V HN 0.000 nan 8.190 nan 0.000 0.556