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 2o5t_1_X DATA FIRST_RESID 1 DATA SEQUENCE GLSDGEWQQV LNVWGKVEAD IAGHGQEVLI RLFTGHPETL EKFDKFKHLK DATA SEQUENCE TEAEMKASED LKKHGTVVLT ALGGILKKKG HHEAELKPLA QSHATKHKIP DATA SEQUENCE IKYLEFISDA IIHVLHSKHP GDFGADAQGA MTKALELFRN DIAAKYKELG DATA SEQUENCE FQ 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.926 3.960 -0.056 0.000 0.244 1 G C 0.000 174.849 174.900 -0.085 0.000 0.946 1 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 2 L N 1.290 122.407 121.223 -0.178 0.000 2.343 2 L HA 0.631 4.937 4.340 -0.056 0.000 0.275 2 L C 1.411 178.154 176.870 -0.212 0.000 1.056 2 L CA -0.396 54.178 54.840 -0.443 0.000 0.804 2 L CB 1.610 42.892 42.059 -1.295 0.000 1.203 2 L HN 0.828 nan 8.230 nan 0.000 0.440 3 S N 0.100 115.704 115.700 -0.161 0.000 2.596 3 S HA 0.087 4.523 4.470 -0.056 0.000 0.260 3 S C 0.731 175.375 174.600 0.073 0.000 1.336 3 S CA -0.473 57.714 58.200 -0.022 0.000 0.993 3 S CB 0.508 63.691 63.200 -0.029 0.000 0.923 3 S HN 0.636 nan 8.310 nan 0.000 0.567 4 D N 1.878 122.361 120.400 0.138 0.000 2.123 4 D HA -0.078 4.529 4.640 -0.056 0.000 0.196 4 D C 2.095 178.478 176.300 0.138 0.000 0.992 4 D CA 1.767 55.877 54.000 0.182 0.000 0.833 4 D CB -1.031 39.842 40.800 0.121 0.000 0.954 4 D HN 0.799 nan 8.370 nan 0.000 0.455 5 G N 0.854 109.695 108.800 0.068 0.000 2.440 5 G HA2 -0.275 3.651 3.960 -0.056 0.000 0.218 5 G HA3 -0.275 3.651 3.960 -0.056 0.000 0.218 5 G C 1.584 176.501 174.900 0.028 0.000 1.154 5 G CA 0.664 45.790 45.100 0.043 0.000 0.767 5 G HN 0.297 nan 8.290 nan 0.000 0.552 6 E N -0.409 119.772 120.200 -0.031 0.000 2.051 6 E HA -0.134 4.182 4.350 -0.056 0.000 0.192 6 E C 2.214 178.754 176.600 -0.101 0.000 0.991 6 E CA 0.834 57.160 56.400 -0.123 0.000 0.799 6 E CB -0.233 29.311 29.700 -0.261 0.000 0.748 6 E HN 0.696 nan 8.360 nan 0.000 0.449 7 W N 1.428 122.735 121.300 0.012 0.000 2.321 7 W HA -0.246 4.377 4.660 -0.062 0.000 0.306 7 W C 2.610 179.138 176.519 0.014 0.000 1.217 7 W CA 1.111 58.461 57.345 0.008 0.000 1.257 7 W CB -0.091 29.371 29.460 0.004 0.000 1.145 7 W HN 0.213 nan 8.180 nan 0.000 0.509 8 Q N 0.148 120.093 119.800 0.242 0.000 2.079 8 Q HA -0.251 4.055 4.340 -0.056 0.000 0.200 8 Q C 2.274 178.348 176.000 0.124 0.000 0.974 8 Q CA 1.432 57.328 55.803 0.155 0.000 0.840 8 Q CB -0.260 28.542 28.738 0.107 0.000 0.898 8 Q HN 0.360 nan 8.270 nan 0.000 0.430 9 Q N -0.373 119.485 119.800 0.097 0.000 2.061 9 Q HA -0.164 4.142 4.340 -0.056 0.000 0.204 9 Q C 2.270 178.341 176.000 0.117 0.000 0.984 9 Q CA 1.775 57.628 55.803 0.083 0.000 0.846 9 Q CB -0.211 28.553 28.738 0.045 0.000 0.902 9 Q HN 0.313 nan 8.270 nan 0.000 0.421 10 V N 1.589 121.580 119.914 0.128 0.000 2.252 10 V HA -0.283 3.803 4.120 -0.056 0.000 0.249 10 V C 2.343 178.565 176.094 0.213 0.000 1.056 10 V CA 1.774 64.178 62.300 0.173 0.000 1.022 10 V CB -0.622 31.323 31.823 0.202 0.000 0.641 10 V HN 0.333 nan 8.190 nan 0.000 0.445 11 L N 0.081 121.430 121.223 0.210 0.000 2.291 11 L HA -0.088 4.218 4.340 -0.056 0.000 0.214 11 L C 2.430 179.401 176.870 0.168 0.000 1.120 11 L CA 1.126 56.080 54.840 0.191 0.000 0.799 11 L CB -0.717 41.423 42.059 0.135 0.000 0.925 11 L HN 0.480 nan 8.230 nan 0.000 0.446 12 N N 0.643 119.418 118.700 0.126 0.000 2.080 12 N HA -0.143 4.563 4.740 -0.056 0.000 0.189 12 N C 1.869 177.407 175.510 0.046 0.000 1.036 12 N CA 1.366 54.461 53.050 0.076 0.000 0.846 12 N CB 0.153 38.677 38.487 0.061 0.000 1.015 12 N HN 0.055 nan 8.380 nan 0.000 0.423 13 V N 1.006 120.960 119.914 0.068 0.000 2.278 13 V HA -0.247 3.839 4.120 -0.056 0.000 0.251 13 V C 2.170 178.235 176.094 -0.049 0.000 1.062 13 V CA 1.773 64.069 62.300 -0.007 0.000 1.038 13 V CB -0.834 31.026 31.823 0.063 0.000 0.646 13 V HN 0.537 nan 8.190 nan 0.000 0.447 14 W N 1.010 122.241 121.300 -0.115 0.000 2.392 14 W HA -0.139 4.488 4.660 -0.054 0.000 0.279 14 W C 2.182 178.606 176.519 -0.159 0.000 1.225 14 W CA 1.329 58.593 57.345 -0.136 0.000 1.233 14 W CB -0.407 29.010 29.460 -0.073 0.000 1.122 14 W HN 0.409 nan 8.180 nan 0.000 0.561 15 G N 1.061 109.829 108.800 -0.053 0.000 2.507 15 G HA2 -0.340 3.586 3.960 -0.056 0.000 0.221 15 G HA3 -0.340 3.586 3.960 -0.056 0.000 0.221 15 G C 1.558 176.291 174.900 -0.277 0.000 1.119 15 G CA 1.197 46.217 45.100 -0.133 0.000 0.751 15 G HN 0.278 nan 8.290 nan 0.000 0.574 16 K N -0.271 119.903 120.400 -0.376 0.000 2.057 16 K HA 0.042 4.328 4.320 -0.056 0.000 0.206 16 K C 2.579 178.786 176.600 -0.655 0.000 1.050 16 K CA 0.954 56.961 56.287 -0.468 0.000 0.935 16 K CB -0.197 31.863 32.500 -0.734 0.000 0.715 16 K HN 0.225 nan 8.250 nan 0.000 0.439 17 V N 1.996 121.332 119.914 -0.962 0.000 2.358 17 V HA -0.206 3.880 4.120 -0.056 0.000 0.246 17 V C 1.839 177.391 176.094 -0.904 0.000 1.047 17 V CA 1.711 63.187 62.300 -1.373 0.000 1.035 17 V CB -0.424 30.361 31.823 -1.729 0.000 0.658 17 V HN 0.318 nan 8.190 nan 0.000 0.452 18 E N 0.393 120.164 120.200 -0.715 0.000 2.338 18 E HA -0.121 4.195 4.350 -0.056 0.000 0.197 18 E C 2.188 178.655 176.600 -0.222 0.000 1.007 18 E CA 1.029 57.203 56.400 -0.376 0.000 0.849 18 E CB -0.209 29.359 29.700 -0.219 0.000 0.774 18 E HN 0.622 nan 8.360 nan 0.000 0.506 19 A N 1.171 123.860 122.820 -0.218 0.000 2.067 19 A HA -0.095 4.191 4.320 -0.056 0.000 0.217 19 A C 0.869 178.420 177.584 -0.055 0.000 1.156 19 A CA 0.844 52.820 52.037 -0.102 0.000 0.683 19 A CB 0.363 19.322 19.000 -0.069 0.000 0.808 19 A HN 0.077 nan 8.150 nan 0.000 0.455 20 D N -1.558 118.804 120.400 -0.063 0.000 2.668 20 D HA 0.210 4.816 4.640 -0.056 0.000 0.247 20 D C 0.290 176.619 176.300 0.049 0.000 1.268 20 D CA -0.488 53.533 54.000 0.036 0.000 0.842 20 D CB -0.076 40.798 40.800 0.123 0.000 1.399 20 D HN -0.012 nan 8.370 nan 0.000 0.530 21 I N 2.222 122.760 120.570 -0.054 0.000 2.202 21 I HA 0.002 4.138 4.170 -0.056 0.000 0.242 21 I C 2.025 178.136 176.117 -0.011 0.000 1.091 21 I CA 1.849 63.099 61.300 -0.083 0.000 1.368 21 I CB -0.036 37.917 38.000 -0.078 0.000 1.058 21 I HN 0.348 nan 8.210 nan 0.000 0.410 22 A N 0.125 122.946 122.820 0.002 0.000 1.902 22 A HA -0.053 4.234 4.320 -0.056 0.000 0.217 22 A C 2.404 179.983 177.584 -0.008 0.000 1.181 22 A CA 1.652 53.691 52.037 0.003 0.000 0.623 22 A CB -1.698 17.306 19.000 0.006 0.000 0.818 22 A HN 0.507 nan 8.150 nan 0.000 0.443 23 G N -1.303 107.494 108.800 -0.006 0.000 2.404 23 G HA2 -0.182 3.744 3.960 -0.056 0.000 0.215 23 G HA3 -0.182 3.744 3.960 -0.056 0.000 0.215 23 G C 1.387 176.220 174.900 -0.111 0.000 1.174 23 G CA 1.224 46.286 45.100 -0.064 0.000 0.780 23 G HN 0.660 nan 8.290 nan 0.000 0.537 24 H N 0.324 119.325 119.070 -0.114 0.000 2.321 24 H HA 0.009 4.530 4.556 -0.057 0.000 0.300 24 H C 2.836 178.097 175.328 -0.112 0.000 1.087 24 H CA 1.507 57.477 56.048 -0.130 0.000 1.319 24 H CB -0.464 29.185 29.762 -0.188 0.000 1.379 24 H HN 0.349 nan 8.280 nan 0.000 0.501 25 G N 0.063 108.875 108.800 0.020 0.000 2.459 25 G HA2 -0.361 3.565 3.960 -0.056 0.000 0.217 25 G HA3 -0.361 3.565 3.960 -0.056 0.000 0.217 25 G C 1.586 176.443 174.900 -0.070 0.000 1.183 25 G CA 0.974 46.061 45.100 -0.021 0.000 0.776 25 G HN 0.470 nan 8.290 nan 0.000 0.552 26 Q N 0.254 120.007 119.800 -0.077 0.000 2.030 26 Q HA -0.175 4.131 4.340 -0.056 0.000 0.204 26 Q C 2.408 178.322 176.000 -0.144 0.000 0.986 26 Q CA 1.914 57.647 55.803 -0.116 0.000 0.843 26 Q CB -0.278 28.407 28.738 -0.089 0.000 0.904 26 Q HN 0.657 nan 8.270 nan 0.000 0.420 27 E N -0.279 119.845 120.200 -0.126 0.000 2.077 27 E HA -0.171 4.145 4.350 -0.056 0.000 0.193 27 E C 2.174 178.709 176.600 -0.109 0.000 0.989 27 E CA 1.404 57.732 56.400 -0.120 0.000 0.800 27 E CB 0.001 29.619 29.700 -0.136 0.000 0.746 27 E HN 0.223 nan 8.360 nan 0.000 0.452 28 V N 1.648 121.504 119.914 -0.096 0.000 2.255 28 V HA -0.287 3.799 4.120 -0.056 0.000 0.247 28 V C 2.365 178.340 176.094 -0.199 0.000 1.051 28 V CA 1.662 63.913 62.300 -0.081 0.000 1.018 28 V CB -0.479 31.327 31.823 -0.029 0.000 0.641 28 V HN 0.261 nan 8.190 nan 0.000 0.445 29 L N -0.795 120.243 121.223 -0.310 0.000 2.017 29 L HA -0.192 4.115 4.340 -0.056 0.000 0.208 29 L C 2.375 178.739 176.870 -0.844 0.000 1.073 29 L CA 1.725 56.149 54.840 -0.694 0.000 0.745 29 L CB -0.542 41.099 42.059 -0.698 0.000 0.894 29 L HN 0.267 nan 8.230 nan 0.000 0.432 30 I N -0.399 119.916 120.570 -0.425 0.000 2.208 30 I HA -0.321 3.815 4.170 -0.056 0.000 0.245 30 I C 2.810 178.828 176.117 -0.165 0.000 1.097 30 I CA 1.094 62.264 61.300 -0.216 0.000 1.363 30 I CB -0.300 37.628 38.000 -0.120 0.000 1.051 30 I HN 0.241 nan 8.210 nan 0.000 0.413 31 R N 1.343 121.749 120.500 -0.157 0.000 2.091 31 R HA -0.203 4.103 4.340 -0.056 0.000 0.238 31 R C 2.127 178.370 176.300 -0.096 0.000 1.136 31 R CA 1.684 57.718 56.100 -0.110 0.000 0.959 31 R CB -0.783 29.484 30.300 -0.054 0.000 0.856 31 R HN 0.281 nan 8.270 nan 0.000 0.437 32 L N -0.412 120.729 121.223 -0.137 0.000 2.027 32 L HA -0.020 4.286 4.340 -0.056 0.000 0.206 32 L C 1.805 178.714 176.870 0.064 0.000 1.074 32 L CA 1.739 56.559 54.840 -0.033 0.000 0.745 32 L CB -0.664 41.297 42.059 -0.164 0.000 0.898 32 L HN 0.127 nan 8.230 nan 0.000 0.433 33 F N 0.029 119.956 119.950 -0.039 0.000 2.134 33 F HA -0.146 4.346 4.527 -0.059 0.000 0.299 33 F C 2.739 178.483 175.800 -0.094 0.000 1.097 33 F CA 1.523 59.481 58.000 -0.071 0.000 1.264 33 F CB -2.002 36.920 39.000 -0.129 0.000 1.001 33 F HN 0.321 nan 8.300 nan 0.000 0.479 34 T N -2.783 111.810 114.554 0.064 0.000 2.896 34 T HA 0.049 4.365 4.350 -0.056 0.000 0.263 34 T C 2.335 176.954 174.700 -0.135 0.000 1.050 34 T CA 1.088 63.168 62.100 -0.034 0.000 1.140 34 T CB -1.044 67.790 68.868 -0.055 0.000 0.877 34 T HN 0.245 nan 8.240 nan 0.000 0.457 35 G N 0.495 109.167 108.800 -0.214 0.000 2.464 35 G HA2 -0.000 3.926 3.960 -0.056 0.000 0.217 35 G HA3 -0.000 3.926 3.960 -0.056 0.000 0.217 35 G C 0.645 175.032 174.900 -0.854 0.000 1.138 35 G CA 0.107 44.903 45.100 -0.508 0.000 0.793 35 G HN 0.691 nan 8.290 nan 0.000 0.539 36 H N -0.319 118.619 119.070 -0.221 0.000 2.488 36 H HA 0.207 4.733 4.556 -0.048 0.000 0.237 36 H C -2.102 173.162 175.328 -0.106 0.000 1.395 36 H CA -1.350 54.532 56.048 -0.277 0.000 1.491 36 H CB 1.903 31.317 29.762 -0.581 0.000 1.567 36 H HN 0.105 nan 8.280 nan 0.000 0.508 37 P HA -0.192 nan 4.420 nan 0.000 0.221 37 P C 1.819 179.143 177.300 0.039 0.000 1.145 37 P CA 1.027 64.138 63.100 0.018 0.000 0.795 37 P CB 0.403 32.097 31.700 -0.011 0.000 0.775 38 E N 0.007 120.240 120.200 0.055 0.000 2.209 38 E HA -0.198 4.118 4.350 -0.056 0.000 0.196 38 E C 1.458 178.105 176.600 0.079 0.000 0.993 38 E CA 2.130 58.588 56.400 0.096 0.000 0.819 38 E CB -1.651 28.157 29.700 0.180 0.000 0.745 38 E HN 0.322 nan 8.360 nan 0.000 0.477 39 T N -0.161 114.384 114.554 -0.016 0.000 2.821 39 T HA -0.127 4.190 4.350 -0.056 0.000 0.267 39 T C 2.066 176.962 174.700 0.326 0.000 1.046 39 T CA 1.029 63.160 62.100 0.052 0.000 1.139 39 T CB -0.519 68.415 68.868 0.110 0.000 0.871 39 T HN 0.123 nan 8.240 nan 0.000 0.454 40 L N 1.518 122.814 121.223 0.121 0.000 2.079 40 L HA -0.057 4.249 4.340 -0.056 0.000 0.210 40 L C 2.432 179.333 176.870 0.052 0.000 1.081 40 L CA 1.796 56.508 54.840 -0.214 0.000 0.752 40 L CB -0.705 41.122 42.059 -0.386 0.000 0.896 40 L HN 0.151 nan 8.230 nan 0.000 0.433 41 E N -0.261 119.994 120.200 0.091 0.000 2.333 41 E HA -0.161 4.155 4.350 -0.056 0.000 0.198 41 E C 1.852 178.528 176.600 0.125 0.000 1.007 41 E CA 0.545 57.005 56.400 0.099 0.000 0.845 41 E CB -0.205 29.554 29.700 0.098 0.000 0.766 41 E HN 0.464 nan 8.360 nan 0.000 0.507 42 K N -0.147 120.358 120.400 0.175 0.000 2.432 42 K HA 0.034 4.321 4.320 -0.056 0.000 0.196 42 K C 0.081 176.584 176.600 -0.162 0.000 1.038 42 K CA 0.149 56.458 56.287 0.036 0.000 0.986 42 K CB -0.006 32.524 32.500 0.050 0.000 0.782 42 K HN 0.078 nan 8.250 nan 0.000 0.485 43 F N 1.425 121.382 119.950 0.012 0.000 2.311 43 F HA 0.171 4.665 4.527 -0.056 0.000 0.371 43 F C 0.959 176.692 175.800 -0.112 0.000 1.083 43 F CA -0.835 57.123 58.000 -0.068 0.000 1.113 43 F CB 1.160 40.164 39.000 0.005 0.000 1.349 43 F HN -0.166 nan 8.300 nan 0.000 0.470 44 D N 1.520 121.929 120.400 0.015 0.000 2.190 44 D HA -0.212 4.395 4.640 -0.056 0.000 0.200 44 D C 2.001 178.286 176.300 -0.025 0.000 0.992 44 D CA 1.423 55.422 54.000 -0.003 0.000 0.854 44 D CB 0.107 40.892 40.800 -0.025 0.000 0.936 44 D HN 0.564 nan 8.370 nan 0.000 0.462 45 K N -0.674 119.638 120.400 -0.146 0.000 2.487 45 K HA 0.011 4.297 4.320 -0.056 0.000 0.192 45 K C 0.635 177.081 176.600 -0.258 0.000 1.027 45 K CA 0.522 56.654 56.287 -0.258 0.000 1.054 45 K CB 0.079 32.313 32.500 -0.444 0.000 0.824 45 K HN 0.029 nan 8.250 nan 0.000 0.510 46 F N 1.574 121.551 119.950 0.046 0.000 2.746 46 F HA 0.247 4.738 4.527 -0.059 0.000 0.320 46 F C 1.304 176.881 175.800 -0.370 0.000 1.097 46 F CA -0.793 57.067 58.000 -0.233 0.000 1.195 46 F CB 0.594 39.330 39.000 -0.441 0.000 1.056 46 F HN -0.017 nan 8.300 nan 0.000 0.562 47 K N 0.482 120.875 120.400 -0.013 0.000 2.362 47 K HA -0.178 4.108 4.320 -0.056 0.000 0.200 47 K C 1.402 177.969 176.600 -0.055 0.000 1.046 47 K CA 1.892 58.145 56.287 -0.056 0.000 0.952 47 K CB -0.962 31.541 32.500 0.005 0.000 0.753 47 K HN 0.472 nan 8.250 nan 0.000 0.466 48 H N 0.589 119.663 119.070 0.008 0.000 2.521 48 H HA 0.089 4.611 4.556 -0.056 0.000 0.286 48 H C 0.282 175.614 175.328 0.007 0.000 1.034 48 H CA 0.191 56.244 56.048 0.009 0.000 1.278 48 H CB -0.355 29.417 29.762 0.017 0.000 1.386 48 H HN 0.047 nan 8.280 nan 0.000 0.567 49 L N 1.847 122.731 121.223 -0.566 0.000 2.407 49 L HA 0.112 4.418 4.340 -0.056 0.000 0.282 49 L C 0.826 177.592 176.870 -0.173 0.000 1.110 49 L CA -0.290 54.332 54.840 -0.363 0.000 0.863 49 L CB 0.840 42.662 42.059 -0.395 0.000 1.207 49 L HN 0.228 nan 8.230 nan 0.000 0.454 50 K N 1.065 121.415 120.400 -0.082 0.000 2.242 50 K HA 0.110 4.396 4.320 -0.056 0.000 0.200 50 K C 0.811 177.384 176.600 -0.044 0.000 1.050 50 K CA 0.502 56.758 56.287 -0.051 0.000 0.981 50 K CB 0.417 32.906 32.500 -0.018 0.000 0.795 50 K HN 0.688 nan 8.250 nan 0.000 0.477 51 T N -2.447 112.084 114.554 -0.039 0.000 2.908 51 T HA 0.281 4.597 4.350 -0.056 0.000 0.290 51 T C 0.983 175.663 174.700 -0.034 0.000 1.034 51 T CA -0.788 61.293 62.100 -0.030 0.000 1.010 51 T CB 2.622 71.479 68.868 -0.018 0.000 1.068 51 T HN 0.057 nan 8.240 nan 0.000 0.481 52 E N 0.930 121.112 120.200 -0.030 0.000 2.160 52 E HA -0.183 4.133 4.350 -0.056 0.000 0.195 52 E C 2.170 178.754 176.600 -0.027 0.000 0.991 52 E CA 1.385 57.767 56.400 -0.029 0.000 0.810 52 E CB -0.457 29.225 29.700 -0.030 0.000 0.742 52 E HN 0.800 nan 8.360 nan 0.000 0.466 53 A N 0.949 123.756 122.820 -0.021 0.000 1.902 53 A HA -0.236 4.050 4.320 -0.056 0.000 0.217 53 A C 1.926 179.504 177.584 -0.010 0.000 1.181 53 A CA 1.688 53.716 52.037 -0.015 0.000 0.623 53 A CB -0.494 18.500 19.000 -0.010 0.000 0.818 53 A HN 0.332 nan 8.150 nan 0.000 0.443 54 E N -0.652 119.543 120.200 -0.008 0.000 2.051 54 E HA -0.204 4.112 4.350 -0.056 0.000 0.192 54 E C 2.126 178.721 176.600 -0.009 0.000 0.991 54 E CA 1.562 57.964 56.400 0.004 0.000 0.799 54 E CB -0.284 29.419 29.700 0.005 0.000 0.748 54 E HN 0.664 nan 8.360 nan 0.000 0.449 55 M N 0.452 120.028 119.600 -0.040 0.000 2.065 55 M HA -0.215 4.232 4.480 -0.056 0.000 0.259 55 M C 2.379 178.648 176.300 -0.051 0.000 1.069 55 M CA 1.421 56.684 55.300 -0.060 0.000 1.110 55 M CB -0.221 32.352 32.600 -0.045 0.000 1.328 55 M HN -0.129 nan 8.290 nan 0.000 0.405 56 K N 0.570 120.946 120.400 -0.040 0.000 2.103 56 K HA -0.092 4.194 4.320 -0.056 0.000 0.207 56 K C 1.626 178.213 176.600 -0.021 0.000 1.048 56 K CA 1.714 57.979 56.287 -0.037 0.000 0.930 56 K CB -0.291 32.189 32.500 -0.034 0.000 0.716 56 K HN 0.346 nan 8.250 nan 0.000 0.444 57 A N -0.504 122.313 122.820 -0.004 0.000 2.218 57 A HA 0.101 4.387 4.320 -0.056 0.000 0.209 57 A C 0.751 178.355 177.584 0.033 0.000 1.168 57 A CA 0.263 52.307 52.037 0.012 0.000 0.804 57 A CB -0.121 18.890 19.000 0.018 0.000 0.834 57 A HN 0.207 nan 8.150 nan 0.000 0.482 58 S N 0.536 116.258 115.700 0.037 0.000 2.422 58 S HA 0.179 4.615 4.470 -0.056 0.000 0.283 58 S C 0.829 175.472 174.600 0.073 0.000 1.163 58 S CA -0.477 57.772 58.200 0.081 0.000 1.054 58 S CB 0.240 63.500 63.200 0.100 0.000 0.967 58 S HN 0.393 nan 8.310 nan 0.000 0.499 59 E N 3.745 123.998 120.200 0.087 0.000 2.152 59 E HA -0.105 4.212 4.350 -0.056 0.000 0.192 59 E C 1.232 177.907 176.600 0.125 0.000 0.983 59 E CA 0.929 57.378 56.400 0.081 0.000 0.818 59 E CB -0.170 29.569 29.700 0.066 0.000 0.758 59 E HN 0.835 nan 8.360 nan 0.000 0.467 60 D N 0.484 120.998 120.400 0.189 0.000 2.183 60 D HA -0.085 4.521 4.640 -0.056 0.000 0.203 60 D C 2.051 178.596 176.300 0.408 0.000 0.969 60 D CA 0.335 54.507 54.000 0.287 0.000 0.842 60 D CB 0.021 41.009 40.800 0.312 0.000 0.957 60 D HN 0.093 nan 8.370 nan 0.000 0.484 61 L N 0.265 121.635 121.223 0.247 0.000 2.056 61 L HA -0.140 4.166 4.340 -0.056 0.000 0.207 61 L C 2.297 179.161 176.870 -0.011 0.000 1.078 61 L CA 1.386 56.132 54.840 -0.157 0.000 0.749 61 L CB -0.319 41.487 42.059 -0.423 0.000 0.901 61 L HN -0.024 nan 8.230 nan 0.000 0.433 62 K N 0.245 120.661 120.400 0.026 0.000 2.026 62 K HA -0.280 4.006 4.320 -0.056 0.000 0.208 62 K C 2.263 178.909 176.600 0.075 0.000 1.048 62 K CA 1.791 58.093 56.287 0.025 0.000 0.929 62 K CB -0.172 32.339 32.500 0.017 0.000 0.713 62 K HN 0.239 nan 8.250 nan 0.000 0.439 63 K N -0.108 120.367 120.400 0.126 0.000 2.020 63 K HA -0.279 4.007 4.320 -0.056 0.000 0.212 63 K C 2.218 178.934 176.600 0.194 0.000 1.050 63 K CA 2.134 58.509 56.287 0.147 0.000 0.929 63 K CB -0.339 32.261 32.500 0.167 0.000 0.714 63 K HN 0.289 nan 8.250 nan 0.000 0.443 64 H N -0.441 118.749 119.070 0.200 0.000 2.352 64 H HA -0.059 4.462 4.556 -0.058 0.000 0.299 64 H C 1.864 177.282 175.328 0.150 0.000 1.097 64 H CA 2.159 58.352 56.048 0.241 0.000 1.311 64 H CB -0.621 29.413 29.762 0.454 0.000 1.377 64 H HN 0.421 nan 8.280 nan 0.000 0.504 65 G N -1.257 107.580 108.800 0.062 0.000 2.440 65 G HA2 -0.304 3.622 3.960 -0.056 0.000 0.218 65 G HA3 -0.304 3.622 3.960 -0.056 0.000 0.218 65 G C 1.796 176.684 174.900 -0.020 0.000 1.154 65 G CA 1.419 46.505 45.100 -0.022 0.000 0.767 65 G HN 0.465 nan 8.290 nan 0.000 0.552 66 T N 0.695 115.255 114.554 0.010 0.000 2.746 66 T HA -0.110 4.206 4.350 -0.056 0.000 0.267 66 T C 2.552 177.260 174.700 0.014 0.000 1.039 66 T CA 1.240 63.351 62.100 0.018 0.000 1.142 66 T CB -0.273 68.616 68.868 0.035 0.000 0.866 66 T HN 0.071 nan 8.240 nan 0.000 0.444 67 V N 1.208 121.116 119.914 -0.010 0.000 2.295 67 V HA -0.164 3.922 4.120 -0.056 0.000 0.246 67 V C 2.655 178.726 176.094 -0.037 0.000 1.049 67 V CA 1.365 63.657 62.300 -0.014 0.000 1.024 67 V CB -0.763 31.058 31.823 -0.004 0.000 0.648 67 V HN 0.308 nan 8.190 nan 0.000 0.447 68 V N -0.158 119.681 119.914 -0.126 0.000 2.231 68 V HA -0.294 3.792 4.120 -0.056 0.000 0.248 68 V C 2.286 178.400 176.094 0.033 0.000 1.054 68 V CA 2.303 64.570 62.300 -0.054 0.000 1.015 68 V CB -0.567 31.210 31.823 -0.075 0.000 0.638 68 V HN 0.437 nan 8.190 nan 0.000 0.444 69 L N -0.670 120.593 121.223 0.067 0.000 2.156 69 L HA -0.117 4.189 4.340 -0.056 0.000 0.208 69 L C 2.605 179.627 176.870 0.253 0.000 1.095 69 L CA 1.578 56.535 54.840 0.195 0.000 0.770 69 L CB -0.948 41.195 42.059 0.140 0.000 0.914 69 L HN 0.393 nan 8.230 nan 0.000 0.439 70 T N 0.263 114.901 114.554 0.141 0.000 2.708 70 T HA -0.182 4.134 4.350 -0.056 0.000 0.266 70 T C 2.055 176.801 174.700 0.077 0.000 1.037 70 T CA 1.449 63.626 62.100 0.128 0.000 1.146 70 T CB -0.172 68.743 68.868 0.079 0.000 0.865 70 T HN 0.447 nan 8.240 nan 0.000 0.435 71 A N 1.241 124.090 122.820 0.047 0.000 1.883 71 A HA -0.044 4.242 4.320 -0.056 0.000 0.217 71 A C 2.249 179.796 177.584 -0.062 0.000 1.186 71 A CA 1.412 53.458 52.037 0.016 0.000 0.624 71 A CB -0.859 18.168 19.000 0.045 0.000 0.822 71 A HN 0.403 nan 8.150 nan 0.000 0.444 72 L N 0.139 121.299 121.223 -0.106 0.000 2.017 72 L HA -0.018 4.288 4.340 -0.056 0.000 0.208 72 L C 2.435 179.005 176.870 -0.500 0.000 1.073 72 L CA 2.359 57.002 54.840 -0.329 0.000 0.745 72 L CB -1.191 40.683 42.059 -0.310 0.000 0.894 72 L HN 0.313 nan 8.230 nan 0.000 0.432 73 G N -1.017 107.544 108.800 -0.400 0.000 2.446 73 G HA2 -0.263 3.663 3.960 -0.056 0.000 0.217 73 G HA3 -0.263 3.663 3.960 -0.056 0.000 0.217 73 G C 1.545 176.222 174.900 -0.372 0.000 1.168 73 G CA 0.692 45.417 45.100 -0.624 0.000 0.771 73 G HN 0.610 nan 8.290 nan 0.000 0.551 74 G N 0.969 109.672 108.800 -0.161 0.000 2.476 74 G HA2 -0.213 3.714 3.960 -0.056 0.000 0.218 74 G HA3 -0.213 3.714 3.960 -0.056 0.000 0.218 74 G C 1.794 176.617 174.900 -0.128 0.000 1.164 74 G CA 0.933 45.970 45.100 -0.104 0.000 0.768 74 G HN 0.453 nan 8.290 nan 0.000 0.560 75 I N 0.320 120.802 120.570 -0.146 0.000 2.202 75 I HA -0.103 4.033 4.170 -0.056 0.000 0.242 75 I C 2.719 178.768 176.117 -0.114 0.000 1.091 75 I CA 0.633 61.884 61.300 -0.081 0.000 1.368 75 I CB -0.183 37.768 38.000 -0.082 0.000 1.058 75 I HN 0.126 nan 8.210 nan 0.000 0.410 76 L N 0.371 121.427 121.223 -0.278 0.000 2.083 76 L HA -0.225 4.081 4.340 -0.056 0.000 0.209 76 L C 2.365 179.055 176.870 -0.300 0.000 1.083 76 L CA 1.486 56.168 54.840 -0.263 0.000 0.752 76 L CB -0.618 41.160 42.059 -0.469 0.000 0.899 76 L HN 0.179 nan 8.230 nan 0.000 0.433 77 K N -0.214 120.014 120.400 -0.287 0.000 2.362 77 K HA -0.105 4.182 4.320 -0.056 0.000 0.200 77 K C 1.813 178.262 176.600 -0.251 0.000 1.046 77 K CA 0.570 56.717 56.287 -0.232 0.000 0.952 77 K CB 0.064 32.471 32.500 -0.156 0.000 0.753 77 K HN 0.110 nan 8.250 nan 0.000 0.466 78 K N 0.985 121.243 120.400 -0.236 0.000 2.439 78 K HA -0.018 4.268 4.320 -0.056 0.000 0.197 78 K C 0.030 176.401 176.600 -0.383 0.000 1.041 78 K CA 0.465 56.626 56.287 -0.210 0.000 0.970 78 K CB 0.026 32.480 32.500 -0.078 0.000 0.773 78 K HN 0.118 nan 8.250 nan 0.000 0.479 79 K N -0.057 119.864 120.400 -0.798 0.000 3.257 79 K HA -0.245 4.041 4.320 -0.056 0.000 0.270 79 K C 0.662 176.644 176.600 -1.030 0.000 0.984 79 K CA 0.296 55.497 56.287 -1.810 0.000 0.739 79 K CB -2.037 29.514 32.500 -1.582 0.000 1.351 79 K HN 0.504 nan 8.250 nan 0.000 0.463 80 G N -0.252 108.193 108.800 -0.591 0.000 2.217 80 G HA2 -0.320 3.606 3.960 -0.056 0.000 0.246 80 G HA3 -0.320 3.606 3.960 -0.056 0.000 0.246 80 G C -0.060 174.333 174.900 -0.844 0.000 0.990 80 G CA 0.510 45.289 45.100 -0.535 0.000 0.627 80 G HN 0.611 nan 8.290 nan 0.000 0.522 81 H N 1.046 119.858 119.070 -0.430 0.000 2.640 81 H HA 0.440 4.965 4.556 -0.053 0.000 0.220 81 H C 1.350 176.570 175.328 -0.179 0.000 1.852 81 H CA 0.462 56.345 56.048 -0.275 0.000 1.275 81 H CB -0.506 29.143 29.762 -0.189 0.000 1.675 81 H HN 0.783 nan 8.280 nan 0.000 0.523 82 H N -0.990 118.084 119.070 0.007 0.000 2.581 82 H HA 0.121 4.643 4.556 -0.057 0.000 0.275 82 H C 1.272 176.610 175.328 0.018 0.000 1.126 82 H CA -0.017 56.036 56.048 0.007 0.000 1.097 82 H CB 0.629 30.396 29.762 0.009 0.000 1.626 82 H HN 0.360 nan 8.280 nan 0.000 0.565 83 E N 2.750 123.083 120.200 0.220 0.000 2.070 83 E HA -0.206 4.110 4.350 -0.056 0.000 0.197 83 E C 2.358 179.019 176.600 0.102 0.000 1.004 83 E CA 2.164 58.661 56.400 0.161 0.000 0.805 83 E CB -0.286 29.468 29.700 0.091 0.000 0.744 83 E HN 0.495 nan 8.360 nan 0.000 0.451 84 A N 0.127 122.995 122.820 0.080 0.000 1.933 84 A HA -0.196 4.090 4.320 -0.056 0.000 0.218 84 A C 2.064 179.680 177.584 0.054 0.000 1.175 84 A CA 1.903 53.973 52.037 0.055 0.000 0.628 84 A CB -0.637 18.388 19.000 0.041 0.000 0.814 84 A HN 0.334 nan 8.150 nan 0.000 0.444 85 E N -0.634 119.606 120.200 0.068 0.000 2.107 85 E HA -0.020 4.296 4.350 -0.056 0.000 0.191 85 E C 1.901 178.526 176.600 0.042 0.000 0.982 85 E CA 0.918 57.351 56.400 0.055 0.000 0.809 85 E CB -0.205 29.531 29.700 0.059 0.000 0.756 85 E HN 0.615 nan 8.360 nan 0.000 0.459 86 L N 0.378 121.616 121.223 0.025 0.000 2.202 86 L HA 0.009 4.315 4.340 -0.056 0.000 0.205 86 L C 2.189 179.044 176.870 -0.025 0.000 1.083 86 L CA 1.004 55.816 54.840 -0.046 0.000 0.790 86 L CB -0.028 41.912 42.059 -0.199 0.000 0.942 86 L HN -0.026 nan 8.230 nan 0.000 0.452 87 K N 0.279 120.685 120.400 0.010 0.000 2.020 87 K HA -0.176 4.110 4.320 -0.056 0.000 0.212 87 K C -0.618 175.998 176.600 0.028 0.000 1.050 87 K CA 2.096 58.394 56.287 0.018 0.000 0.929 87 K CB -1.069 31.448 32.500 0.028 0.000 0.714 87 K HN 0.294 nan 8.250 nan 0.000 0.443 88 P HA -0.174 nan 4.420 nan 0.000 0.217 88 P C 1.629 178.977 177.300 0.080 0.000 1.150 88 P CA 1.230 64.359 63.100 0.048 0.000 0.832 88 P CB -0.076 31.655 31.700 0.051 0.000 0.787 89 L N -0.574 120.697 121.223 0.079 0.000 2.017 89 L HA -0.156 4.151 4.340 -0.056 0.000 0.208 89 L C 2.691 179.625 176.870 0.107 0.000 1.073 89 L CA 1.861 56.764 54.840 0.105 0.000 0.745 89 L CB -1.259 40.818 42.059 0.029 0.000 0.894 89 L HN -0.029 nan 8.230 nan 0.000 0.432 90 A N -0.397 122.447 122.820 0.040 0.000 1.892 90 A HA -0.289 3.998 4.320 -0.056 0.000 0.218 90 A C 2.137 179.834 177.584 0.189 0.000 1.188 90 A CA 1.874 53.984 52.037 0.121 0.000 0.631 90 A CB -0.569 18.462 19.000 0.051 0.000 0.822 90 A HN 0.533 nan 8.150 nan 0.000 0.447 91 Q N -0.246 119.603 119.800 0.081 0.000 2.123 91 Q HA -0.120 4.186 4.340 -0.056 0.000 0.199 91 Q C 2.487 178.448 176.000 -0.066 0.000 0.966 91 Q CA 1.722 57.520 55.803 -0.008 0.000 0.845 91 Q CB -0.259 28.470 28.738 -0.015 0.000 0.907 91 Q HN 0.875 nan 8.270 nan 0.000 0.439 92 S N -0.156 115.554 115.700 0.017 0.000 2.387 92 S HA -0.153 4.283 4.470 -0.056 0.000 0.226 92 S C 1.520 175.995 174.600 -0.210 0.000 1.026 92 S CA 1.043 59.172 58.200 -0.118 0.000 0.972 92 S CB -0.341 62.861 63.200 0.002 0.000 0.814 92 S HN 0.389 nan 8.310 nan 0.000 0.477 93 H N 1.911 120.968 119.070 -0.023 0.000 2.395 93 H HA 0.398 4.920 4.556 -0.058 0.000 0.299 93 H C 2.480 177.643 175.328 -0.275 0.000 1.070 93 H CA 1.144 57.235 56.048 0.072 0.000 1.356 93 H CB -0.653 29.265 29.762 0.259 0.000 1.401 93 H HN 0.562 nan 8.280 nan 0.000 0.524 94 A N -0.171 122.365 122.820 -0.474 0.000 1.841 94 A HA -0.142 4.144 4.320 -0.056 0.000 0.214 94 A C 2.338 179.218 177.584 -1.173 0.000 1.195 94 A CA 2.153 53.328 52.037 -1.436 0.000 0.611 94 A CB -0.816 17.342 19.000 -1.402 0.000 0.835 94 A HN 0.433 nan 8.150 nan 0.000 0.443 95 T N -1.000 113.171 114.554 -0.638 0.000 2.894 95 T HA 0.013 4.329 4.350 -0.056 0.000 0.258 95 T C 1.998 176.474 174.700 -0.373 0.000 1.043 95 T CA 1.439 63.278 62.100 -0.435 0.000 1.141 95 T CB 0.002 68.705 68.868 -0.276 0.000 0.873 95 T HN 0.476 nan 8.240 nan 0.000 0.449 96 K N 0.004 120.139 120.400 -0.441 0.000 2.063 96 K HA -0.000 4.286 4.320 -0.056 0.000 0.204 96 K C 2.106 178.457 176.600 -0.415 0.000 1.039 96 K CA 0.642 56.649 56.287 -0.467 0.000 0.957 96 K CB 0.107 32.221 32.500 -0.644 0.000 0.764 96 K HN 0.302 nan 8.250 nan 0.000 0.447 97 H N 1.158 120.071 119.070 -0.262 0.000 2.551 97 H HA 0.121 4.641 4.556 -0.060 0.000 0.266 97 H C -0.140 175.073 175.328 -0.191 0.000 0.964 97 H CA 0.499 56.392 56.048 -0.258 0.000 1.180 97 H CB 0.451 29.985 29.762 -0.380 0.000 1.408 97 H HN 0.095 nan 8.280 nan 0.000 0.563 98 K N 0.630 120.916 120.400 -0.191 0.000 3.244 98 K HA -0.138 4.148 4.320 -0.056 0.000 0.270 98 K C -0.582 176.107 176.600 0.149 0.000 1.016 98 K CA 0.244 56.465 56.287 -0.111 0.000 0.754 98 K CB -2.070 30.470 32.500 0.067 0.000 1.326 98 K HN 0.245 nan 8.250 nan 0.000 0.465 99 I N 1.958 122.600 120.570 0.119 0.000 2.291 99 I HA 0.191 4.328 4.170 -0.056 0.000 0.290 99 I C -1.746 174.607 176.117 0.392 0.000 1.050 99 I CA -2.966 58.497 61.300 0.271 0.000 1.245 99 I CB 0.477 38.710 38.000 0.389 0.000 1.405 99 I HN -0.069 nan 8.210 nan 0.000 0.478 100 P HA 0.082 nan 4.420 nan 0.000 0.269 100 P C 1.275 178.607 177.300 0.053 0.000 1.209 100 P CA -0.239 62.832 63.100 -0.048 0.000 0.776 100 P CB 1.259 32.670 31.700 -0.482 0.000 0.876 101 I N 2.495 123.154 120.570 0.148 0.000 2.315 101 I HA -0.290 3.847 4.170 -0.056 0.000 0.251 101 I C 2.151 178.187 176.117 -0.135 0.000 1.125 101 I CA 1.865 63.140 61.300 -0.042 0.000 1.392 101 I CB -0.501 37.428 38.000 -0.118 0.000 1.065 101 I HN 0.291 nan 8.210 nan 0.000 0.424 102 K N -0.317 119.957 120.400 -0.211 0.000 2.113 102 K HA -0.238 4.048 4.320 -0.056 0.000 0.208 102 K C 1.935 178.203 176.600 -0.552 0.000 1.047 102 K CA 1.745 57.791 56.287 -0.403 0.000 0.928 102 K CB -0.379 31.883 32.500 -0.398 0.000 0.716 102 K HN 0.363 nan 8.250 nan 0.000 0.446 103 Y N 0.113 120.191 120.300 -0.370 0.000 2.314 103 Y HA -0.032 4.491 4.550 -0.045 0.000 0.293 103 Y C 1.829 177.721 175.900 -0.012 0.000 1.129 103 Y CA 0.604 58.620 58.100 -0.140 0.000 1.201 103 Y CB -0.461 38.100 38.460 0.168 0.000 0.999 103 Y HN -0.005 nan 8.280 nan 0.000 0.541 104 L N -0.168 121.131 121.223 0.126 0.000 2.109 104 L HA -0.150 4.156 4.340 -0.056 0.000 0.207 104 L C 2.467 179.378 176.870 0.068 0.000 1.086 104 L CA 1.460 56.364 54.840 0.107 0.000 0.760 104 L CB -0.504 41.556 42.059 0.001 0.000 0.910 104 L HN 0.147 nan 8.230 nan 0.000 0.437 105 E N 0.300 120.472 120.200 -0.047 0.000 2.038 105 E HA -0.251 4.065 4.350 -0.056 0.000 0.195 105 E C 2.211 178.866 176.600 0.090 0.000 1.000 105 E CA 1.617 58.002 56.400 -0.024 0.000 0.803 105 E CB -0.096 29.531 29.700 -0.121 0.000 0.750 105 E HN 0.310 nan 8.360 nan 0.000 0.448 106 F N 1.112 121.067 119.950 0.008 0.000 2.120 106 F HA -0.194 4.318 4.527 -0.026 0.000 0.300 106 F C 2.459 178.267 175.800 0.013 0.000 1.095 106 F CA 0.967 58.904 58.000 -0.105 0.000 1.249 106 F CB -0.820 37.928 39.000 -0.421 0.000 0.995 106 F HN 0.157 nan 8.300 nan 0.000 0.480 107 I N -0.963 119.760 120.570 0.254 0.000 2.439 107 I HA -0.238 3.898 4.170 -0.056 0.000 0.251 107 I C 2.224 178.446 176.117 0.176 0.000 1.139 107 I CA 0.765 62.183 61.300 0.196 0.000 1.438 107 I CB -0.212 37.911 38.000 0.205 0.000 1.085 107 I HN 0.027 nan 8.210 nan 0.000 0.427 108 S N 0.843 116.653 115.700 0.184 0.000 2.353 108 S HA -0.223 4.213 4.470 -0.056 0.000 0.222 108 S C 1.524 176.230 174.600 0.176 0.000 1.035 108 S CA 1.770 60.072 58.200 0.170 0.000 1.025 108 S CB -0.393 62.905 63.200 0.163 0.000 0.902 108 S HN 0.499 nan 8.310 nan 0.000 0.440 109 D N 1.655 122.170 120.400 0.191 0.000 2.144 109 D HA -0.007 4.600 4.640 -0.056 0.000 0.199 109 D C 2.125 178.554 176.300 0.215 0.000 0.984 109 D CA 1.208 55.332 54.000 0.206 0.000 0.834 109 D CB -0.533 40.398 40.800 0.219 0.000 0.955 109 D HN 0.385 nan 8.370 nan 0.000 0.465 110 A N 0.652 123.585 122.820 0.189 0.000 1.902 110 A HA -0.152 4.134 4.320 -0.056 0.000 0.217 110 A C 2.370 180.057 177.584 0.172 0.000 1.181 110 A CA 0.919 53.053 52.037 0.163 0.000 0.623 110 A CB -0.719 18.342 19.000 0.101 0.000 0.818 110 A HN 0.199 nan 8.150 nan 0.000 0.443 111 I N -0.005 120.654 120.570 0.149 0.000 2.127 111 I HA -0.265 3.872 4.170 -0.056 0.000 0.241 111 I C 2.230 178.426 176.117 0.131 0.000 1.075 111 I CA 1.074 62.450 61.300 0.126 0.000 1.334 111 I CB -0.335 37.742 38.000 0.130 0.000 1.040 111 I HN 0.249 nan 8.210 nan 0.000 0.405 112 I N 0.362 121.055 120.570 0.205 0.000 2.208 112 I HA -0.347 3.789 4.170 -0.056 0.000 0.245 112 I C 2.616 178.928 176.117 0.325 0.000 1.097 112 I CA 1.996 63.479 61.300 0.305 0.000 1.363 112 I CB -1.656 36.547 38.000 0.338 0.000 1.051 112 I HN 0.378 nan 8.210 nan 0.000 0.413 113 H N 0.999 120.194 119.070 0.209 0.000 2.293 113 H HA -0.109 4.413 4.556 -0.057 0.000 0.300 113 H C 2.219 177.624 175.328 0.129 0.000 1.082 113 H CA 2.133 58.295 56.048 0.190 0.000 1.308 113 H CB -0.179 29.653 29.762 0.117 0.000 1.375 113 H HN 0.012 nan 8.280 nan 0.000 0.495 114 V N 0.850 120.820 119.914 0.093 0.000 2.324 114 V HA -0.305 3.781 4.120 -0.056 0.000 0.250 114 V C 2.735 178.772 176.094 -0.095 0.000 1.060 114 V CA 1.997 64.281 62.300 -0.028 0.000 1.042 114 V CB -0.764 31.064 31.823 0.009 0.000 0.650 114 V HN 0.411 nan 8.190 nan 0.000 0.450 115 L N -1.037 120.129 121.223 -0.096 0.000 2.012 115 L HA -0.216 4.091 4.340 -0.056 0.000 0.210 115 L C 2.689 179.485 176.870 -0.123 0.000 1.073 115 L CA 1.745 56.448 54.840 -0.228 0.000 0.748 115 L CB -0.898 40.612 42.059 -0.915 0.000 0.891 115 L HN 0.408 nan 8.230 nan 0.000 0.431 116 H N -1.399 117.717 119.070 0.077 0.000 2.387 116 H HA -0.141 4.381 4.556 -0.057 0.000 0.299 116 H C 2.599 177.881 175.328 -0.077 0.000 1.090 116 H CA 1.715 57.826 56.048 0.106 0.000 1.332 116 H CB -0.050 29.775 29.762 0.105 0.000 1.386 116 H HN 0.277 nan 8.280 nan 0.000 0.516 117 S N 0.389 116.019 115.700 -0.117 0.000 2.371 117 S HA -0.080 4.356 4.470 -0.056 0.000 0.224 117 S C 1.901 176.383 174.600 -0.198 0.000 1.029 117 S CA 0.919 59.008 58.200 -0.186 0.000 0.978 117 S CB 0.149 63.187 63.200 -0.270 0.000 0.833 117 S HN 0.361 nan 8.310 nan 0.000 0.466 118 K N -0.320 119.892 120.400 -0.314 0.000 2.296 118 K HA 0.045 4.331 4.320 -0.056 0.000 0.200 118 K C 0.159 176.313 176.600 -0.743 0.000 1.048 118 K CA 0.746 56.679 56.287 -0.590 0.000 0.966 118 K CB -0.002 31.989 32.500 -0.849 0.000 0.754 118 K HN 0.511 nan 8.250 nan 0.000 0.466 119 H N 0.114 119.155 119.070 -0.048 0.000 2.716 119 H HA 0.185 4.707 4.556 -0.057 0.000 0.230 119 H C -2.643 172.720 175.328 0.059 0.000 1.401 119 H CA -1.977 54.066 56.048 -0.009 0.000 1.168 119 H CB 0.299 30.037 29.762 -0.041 0.000 1.935 119 H HN 0.063 nan 8.280 nan 0.000 0.538 120 P HA 0.053 nan 4.420 nan 0.000 0.267 120 P C 1.202 178.582 177.300 0.134 0.000 1.205 120 P CA 1.078 64.259 63.100 0.134 0.000 0.765 120 P CB 1.118 32.852 31.700 0.057 0.000 0.828 121 G N 2.869 111.768 108.800 0.164 0.000 2.184 121 G HA2 -0.264 3.662 3.960 -0.056 0.000 0.264 121 G HA3 -0.264 3.662 3.960 -0.056 0.000 0.264 121 G C 0.421 175.398 174.900 0.128 0.000 0.975 121 G CA 0.553 45.726 45.100 0.121 0.000 0.642 121 G HN 0.602 nan 8.290 nan 0.000 0.536 122 D N -1.249 119.254 120.400 0.173 0.000 2.623 122 D HA 0.400 5.006 4.640 -0.056 0.000 0.252 122 D C -0.380 176.046 176.300 0.210 0.000 1.294 122 D CA -0.569 53.521 54.000 0.151 0.000 0.824 122 D CB -0.101 40.776 40.800 0.128 0.000 1.070 122 D HN 0.153 nan 8.370 nan 0.000 0.487 123 F N 0.600 120.565 119.950 0.024 0.000 2.809 123 F HA 0.596 5.087 4.527 -0.059 0.000 0.369 123 F C 0.255 176.070 175.800 0.024 0.000 1.225 123 F CA -1.058 56.908 58.000 -0.056 0.000 1.201 123 F CB 0.455 39.311 39.000 -0.241 0.000 1.527 123 F HN -0.080 nan 8.300 nan 0.000 0.565 124 G N 1.808 110.608 108.800 -0.000 0.000 2.651 124 G HA2 0.393 4.319 3.960 -0.056 0.000 0.260 124 G HA3 0.393 4.319 3.960 -0.056 0.000 0.260 124 G C 0.888 175.684 174.900 -0.174 0.000 1.216 124 G CA -0.087 44.982 45.100 -0.052 0.000 0.913 124 G HN 0.840 nan 8.290 nan 0.000 0.535 125 A N 0.194 122.951 122.820 -0.106 0.000 1.908 125 A HA -0.139 4.147 4.320 -0.056 0.000 0.218 125 A C 2.093 179.601 177.584 -0.126 0.000 1.181 125 A CA 2.435 54.401 52.037 -0.118 0.000 0.627 125 A CB -0.571 18.390 19.000 -0.065 0.000 0.818 125 A HN 0.733 nan 8.150 nan 0.000 0.445 126 D N 0.416 120.765 120.400 -0.086 0.000 2.097 126 D HA -0.038 4.568 4.640 -0.056 0.000 0.197 126 D C 1.905 178.162 176.300 -0.072 0.000 0.984 126 D CA 1.685 55.646 54.000 -0.065 0.000 0.826 126 D CB -0.981 39.798 40.800 -0.034 0.000 0.973 126 D HN 0.389 nan 8.370 nan 0.000 0.460 127 A N 0.561 123.338 122.820 -0.071 0.000 1.883 127 A HA -0.290 3.997 4.320 -0.056 0.000 0.217 127 A C 2.335 179.864 177.584 -0.091 0.000 1.186 127 A CA 2.291 54.325 52.037 -0.005 0.000 0.624 127 A CB -1.096 17.986 19.000 0.137 0.000 0.822 127 A HN 0.391 nan 8.150 nan 0.000 0.444 128 Q N -0.756 118.722 119.800 -0.537 0.000 2.045 128 Q HA -0.162 4.144 4.340 -0.056 0.000 0.206 128 Q C 2.126 178.044 176.000 -0.137 0.000 0.991 128 Q CA 1.953 57.430 55.803 -0.544 0.000 0.851 128 Q CB -0.637 27.734 28.738 -0.613 0.000 0.911 128 Q HN 0.600 nan 8.270 nan 0.000 0.418 129 G N 0.374 109.102 108.800 -0.119 0.000 2.529 129 G HA2 -0.345 3.581 3.960 -0.056 0.000 0.219 129 G HA3 -0.345 3.581 3.960 -0.056 0.000 0.219 129 G C 1.450 176.314 174.900 -0.060 0.000 1.177 129 G CA 1.415 46.474 45.100 -0.068 0.000 0.773 129 G HN 0.550 nan 8.290 nan 0.000 0.573 130 A N 0.190 122.974 122.820 -0.060 0.000 1.851 130 A HA -0.068 4.218 4.320 -0.056 0.000 0.216 130 A C 2.388 179.935 177.584 -0.062 0.000 1.195 130 A CA 2.643 54.628 52.037 -0.087 0.000 0.622 130 A CB -0.520 18.445 19.000 -0.058 0.000 0.831 130 A HN 0.410 nan 8.150 nan 0.000 0.444 131 M N 0.110 119.742 119.600 0.053 0.000 2.106 131 M HA -0.134 4.312 4.480 -0.056 0.000 0.259 131 M C 2.002 178.353 176.300 0.085 0.000 1.068 131 M CA 2.554 57.926 55.300 0.120 0.000 1.100 131 M CB -1.098 31.678 32.600 0.294 0.000 1.351 131 M HN 0.416 nan 8.290 nan 0.000 0.404 132 T N 0.333 114.931 114.554 0.073 0.000 2.746 132 T HA -0.162 4.155 4.350 -0.056 0.000 0.267 132 T C 1.853 176.563 174.700 0.016 0.000 1.039 132 T CA 1.677 63.812 62.100 0.060 0.000 1.142 132 T CB -0.202 68.694 68.868 0.046 0.000 0.866 132 T HN 0.439 nan 8.240 nan 0.000 0.444 133 K N 0.865 121.239 120.400 -0.043 0.000 2.057 133 K HA -0.011 4.275 4.320 -0.056 0.000 0.207 133 K C 2.662 179.203 176.600 -0.098 0.000 1.049 133 K CA 1.210 57.443 56.287 -0.089 0.000 0.931 133 K CB -0.294 32.102 32.500 -0.173 0.000 0.714 133 K HN 0.291 nan 8.250 nan 0.000 0.440 134 A N 1.285 124.024 122.820 -0.135 0.000 1.902 134 A HA -0.133 4.153 4.320 -0.056 0.000 0.217 134 A C 2.092 179.731 177.584 0.092 0.000 1.181 134 A CA 1.249 53.241 52.037 -0.075 0.000 0.623 134 A CB -0.542 18.423 19.000 -0.058 0.000 0.818 134 A HN 0.166 nan 8.150 nan 0.000 0.443 135 L N -0.888 120.384 121.223 0.082 0.000 2.109 135 L HA -0.165 4.141 4.340 -0.056 0.000 0.207 135 L C 2.580 179.559 176.870 0.182 0.000 1.086 135 L CA 1.398 56.325 54.840 0.145 0.000 0.760 135 L CB -0.550 41.581 42.059 0.121 0.000 0.910 135 L HN 0.473 nan 8.230 nan 0.000 0.437 136 E N 0.024 120.286 120.200 0.102 0.000 2.051 136 E HA -0.269 4.047 4.350 -0.056 0.000 0.192 136 E C 2.089 178.732 176.600 0.072 0.000 0.991 136 E CA 1.074 57.515 56.400 0.068 0.000 0.799 136 E CB -0.190 29.528 29.700 0.030 0.000 0.748 136 E HN 0.206 nan 8.360 nan 0.000 0.449 137 L N 0.830 122.111 121.223 0.097 0.000 1.990 137 L HA -0.220 4.086 4.340 -0.056 0.000 0.213 137 L C 2.151 179.129 176.870 0.181 0.000 1.072 137 L CA 1.718 56.644 54.840 0.143 0.000 0.755 137 L CB -0.706 41.470 42.059 0.195 0.000 0.889 137 L HN 0.120 nan 8.230 nan 0.000 0.432 138 F N 0.405 120.382 119.950 0.045 0.000 2.043 138 F HA -0.292 4.221 4.527 -0.022 0.000 0.297 138 F C 2.794 178.531 175.800 -0.105 0.000 1.121 138 F CA 2.332 60.289 58.000 -0.071 0.000 1.199 138 F CB -0.540 38.419 39.000 -0.069 0.000 0.968 138 F HN 0.085 nan 8.300 nan 0.000 0.478 139 R N 0.241 120.651 120.500 -0.150 0.000 2.083 139 R HA -0.256 4.050 4.340 -0.056 0.000 0.237 139 R C 2.197 178.338 176.300 -0.265 0.000 1.137 139 R CA 2.058 57.993 56.100 -0.275 0.000 0.951 139 R CB -0.709 29.556 30.300 -0.058 0.000 0.851 139 R HN 0.416 nan 8.270 nan 0.000 0.434 140 N N 0.113 118.732 118.700 -0.134 0.000 2.188 140 N HA -0.136 4.570 4.740 -0.056 0.000 0.184 140 N C 0.966 176.406 175.510 -0.116 0.000 1.018 140 N CA 1.699 54.688 53.050 -0.103 0.000 0.858 140 N CB -0.046 38.419 38.487 -0.037 0.000 0.989 140 N HN 0.234 nan 8.380 nan 0.000 0.426 141 D N -0.236 120.095 120.400 -0.116 0.000 2.183 141 D HA -0.010 4.596 4.640 -0.056 0.000 0.203 141 D C 1.896 178.084 176.300 -0.187 0.000 0.969 141 D CA 0.519 54.467 54.000 -0.086 0.000 0.842 141 D CB -0.057 40.764 40.800 0.035 0.000 0.957 141 D HN 0.375 nan 8.370 nan 0.000 0.484 142 I N 1.099 121.450 120.570 -0.366 0.000 2.179 142 I HA -0.247 3.889 4.170 -0.056 0.000 0.242 142 I C 2.438 178.302 176.117 -0.422 0.000 1.088 142 I CA 0.960 61.985 61.300 -0.459 0.000 1.357 142 I CB -0.217 37.346 38.000 -0.730 0.000 1.051 142 I HN -0.076 nan 8.210 nan 0.000 0.409 143 A N 0.845 123.432 122.820 -0.387 0.000 1.948 143 A HA -0.250 4.036 4.320 -0.056 0.000 0.220 143 A C 2.531 180.074 177.584 -0.068 0.000 1.177 143 A CA 2.078 53.968 52.037 -0.246 0.000 0.636 143 A CB -0.867 18.028 19.000 -0.175 0.000 0.815 143 A HN 0.466 nan 8.150 nan 0.000 0.449 144 A N -0.250 122.533 122.820 -0.061 0.000 1.902 144 A HA -0.161 4.125 4.320 -0.056 0.000 0.217 144 A C 2.072 179.679 177.584 0.038 0.000 1.181 144 A CA 1.795 53.829 52.037 -0.005 0.000 0.623 144 A CB -0.343 18.651 19.000 -0.010 0.000 0.818 144 A HN 0.411 nan 8.150 nan 0.000 0.443 145 K N -1.038 119.387 120.400 0.041 0.000 2.097 145 K HA -0.122 4.165 4.320 -0.056 0.000 0.206 145 K C 1.792 178.528 176.600 0.228 0.000 1.049 145 K CA 1.232 57.584 56.287 0.108 0.000 0.933 145 K CB -0.622 31.934 32.500 0.093 0.000 0.717 145 K HN 0.594 nan 8.250 nan 0.000 0.442 146 Y N 1.775 122.082 120.300 0.012 0.000 2.200 146 Y HA -0.118 4.406 4.550 -0.044 0.000 0.290 146 Y C 2.525 178.464 175.900 0.066 0.000 1.137 146 Y CA 0.757 58.904 58.100 0.078 0.000 1.163 146 Y CB -0.512 38.015 38.460 0.112 0.000 0.988 146 Y HN 0.068 nan 8.280 nan 0.000 0.518 147 K N 0.600 121.118 120.400 0.196 0.000 2.063 147 K HA -0.261 4.026 4.320 -0.056 0.000 0.208 147 K C 2.149 178.792 176.600 0.072 0.000 1.048 147 K CA 1.782 58.128 56.287 0.099 0.000 0.928 147 K CB -0.191 32.343 32.500 0.057 0.000 0.713 147 K HN 0.386 nan 8.250 nan 0.000 0.442 148 E N 0.584 120.826 120.200 0.071 0.000 2.070 148 E HA -0.220 4.096 4.350 -0.056 0.000 0.197 148 E C 1.835 178.460 176.600 0.041 0.000 1.004 148 E CA 1.489 57.917 56.400 0.047 0.000 0.805 148 E CB -0.092 29.635 29.700 0.044 0.000 0.744 148 E HN 0.375 nan 8.360 nan 0.000 0.451 149 L N -0.451 120.804 121.223 0.054 0.000 2.478 149 L HA 0.107 4.413 4.340 -0.056 0.000 0.223 149 L C 1.537 178.434 176.870 0.046 0.000 1.140 149 L CA 0.406 55.265 54.840 0.032 0.000 0.842 149 L CB -0.193 41.864 42.059 -0.003 0.000 0.953 149 L HN 0.439 nan 8.230 nan 0.000 0.452 150 G N 0.644 109.478 108.800 0.057 0.000 2.249 150 G HA2 -0.351 3.575 3.960 -0.056 0.000 0.273 150 G HA3 -0.351 3.575 3.960 -0.056 0.000 0.273 150 G C 0.035 174.963 174.900 0.046 0.000 1.036 150 G CA 0.002 45.125 45.100 0.038 0.000 0.824 150 G HN 0.259 nan 8.290 nan 0.000 0.504 151 F N 0.894 120.784 119.950 -0.100 0.000 2.420 151 F HA 0.616 5.097 4.527 -0.078 0.000 0.352 151 F C 0.631 176.363 175.800 -0.114 0.000 1.108 151 F CA -0.344 57.548 58.000 -0.178 0.000 1.162 151 F CB 0.888 39.647 39.000 -0.401 0.000 1.118 151 F HN 0.521 nan 8.300 nan 0.000 0.510 152 Q N 0.000 119.248 119.800 -0.920 0.000 2.315 152 Q HA 0.000 4.306 4.340 -0.056 0.000 0.214 152 Q CA 0.000 55.388 55.803 -0.691 0.000 1.022 152 Q CB 0.000 28.284 28.738 -0.756 0.000 1.108 152 Q HN 0.000 nan 8.270 nan 0.000 0.481