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 1moa_1_A DATA FIRST_RESID 0 DATA SEQUENCE MVLSEGEWQL VLHVWAKVEA DVAGHGQDIF IRLFKSHPET LEKFDRFKHL DATA SEQUENCE KTEAEMKASE DLKKHGVTVL TALGAILKKK GHHEAELKPL AQSHATKHKI DATA SEQUENCE PIKYLEFISE AIIHVLHSRH PGNFGADAQG AMNKALELFR KDIAAKYKEL DATA SEQUENCE GYQG 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.299 176.300 -0.002 0.000 1.140 0 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 0 M CB 0.000 32.592 32.600 -0.014 0.000 1.302 1 V N 2.035 121.941 119.914 -0.014 0.000 2.610 1 V HA 0.437 4.556 4.120 -0.001 0.000 0.298 1 V C -0.875 175.196 176.094 -0.038 0.000 1.067 1 V CA -0.528 61.774 62.300 0.004 0.000 0.894 1 V CB 1.909 33.739 31.823 0.012 0.000 1.015 1 V HN 0.706 nan 8.190 nan 0.000 0.432 2 L N 3.733 124.905 121.223 -0.085 0.000 2.436 2 L HA 0.530 4.870 4.340 -0.001 0.000 0.265 2 L C 1.045 177.850 176.870 -0.107 0.000 1.168 2 L CA 0.804 55.476 54.840 -0.280 0.000 0.815 2 L CB 1.497 43.006 42.059 -0.917 0.000 1.109 2 L HN 0.895 nan 8.230 nan 0.000 0.462 3 S N 0.283 115.917 115.700 -0.109 0.000 2.655 3 S HA 0.186 4.655 4.470 -0.001 0.000 0.265 3 S C 0.912 175.570 174.600 0.098 0.000 1.240 3 S CA -0.265 57.942 58.200 0.011 0.000 0.986 3 S CB 0.919 64.113 63.200 -0.011 0.000 0.985 3 S HN 0.614 nan 8.310 nan 0.000 0.562 4 E N 1.137 121.435 120.200 0.163 0.000 2.153 4 E HA 0.011 4.361 4.350 -0.001 0.000 0.194 4 E C 1.944 178.636 176.600 0.154 0.000 0.988 4 E CA 1.753 58.286 56.400 0.223 0.000 0.811 4 E CB -1.110 28.678 29.700 0.146 0.000 0.746 4 E HN 0.838 nan 8.360 nan 0.000 0.466 5 G N 0.098 108.942 108.800 0.072 0.000 2.422 5 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.218 5 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.218 5 G C 1.403 176.317 174.900 0.023 0.000 1.140 5 G CA 0.698 45.824 45.100 0.044 0.000 0.775 5 G HN 0.335 nan 8.290 nan 0.000 0.545 6 E N -0.322 119.855 120.200 -0.038 0.000 2.051 6 E HA -0.137 4.212 4.350 -0.001 0.000 0.192 6 E C 2.167 178.714 176.600 -0.088 0.000 0.991 6 E CA 0.797 57.123 56.400 -0.123 0.000 0.799 6 E CB -0.225 29.316 29.700 -0.266 0.000 0.748 6 E HN 0.694 nan 8.360 nan 0.000 0.449 7 W N 1.525 122.843 121.300 0.030 0.000 2.350 7 W HA -0.185 4.474 4.660 -0.000 0.000 0.289 7 W C 2.442 178.992 176.519 0.052 0.000 1.215 7 W CA 0.649 58.015 57.345 0.036 0.000 1.236 7 W CB 0.027 29.505 29.460 0.030 0.000 1.130 7 W HN 0.160 nan 8.180 nan 0.000 0.541 8 Q N 0.056 120.006 119.800 0.250 0.000 2.079 8 Q HA -0.193 4.146 4.340 -0.001 0.000 0.200 8 Q C 2.213 178.323 176.000 0.183 0.000 0.974 8 Q CA 1.414 57.329 55.803 0.186 0.000 0.840 8 Q CB -0.564 28.243 28.738 0.116 0.000 0.898 8 Q HN 0.399 nan 8.270 nan 0.000 0.430 9 L N -0.201 121.103 121.223 0.134 0.000 2.083 9 L HA -0.173 4.166 4.340 -0.001 0.000 0.209 9 L C 2.303 179.301 176.870 0.213 0.000 1.083 9 L CA 0.714 55.639 54.840 0.143 0.000 0.752 9 L CB -0.358 41.739 42.059 0.064 0.000 0.899 9 L HN 0.102 nan 8.230 nan 0.000 0.433 10 V N -0.041 119.993 119.914 0.199 0.000 2.379 10 V HA -0.224 3.896 4.120 -0.001 0.000 0.245 10 V C 2.252 178.516 176.094 0.283 0.000 1.044 10 V CA 1.386 63.829 62.300 0.239 0.000 1.036 10 V CB -0.218 31.727 31.823 0.204 0.000 0.664 10 V HN 0.346 nan 8.190 nan 0.000 0.453 11 L N -0.656 120.735 121.223 0.279 0.000 2.313 11 L HA -0.099 4.241 4.340 -0.001 0.000 0.214 11 L C 2.486 179.489 176.870 0.221 0.000 1.119 11 L CA 1.216 56.207 54.840 0.252 0.000 0.809 11 L CB -0.709 41.471 42.059 0.201 0.000 0.933 11 L HN 0.445 nan 8.230 nan 0.000 0.449 12 H N -0.302 118.848 119.070 0.134 0.000 2.357 12 H HA -0.150 4.406 4.556 -0.001 0.000 0.301 12 H C 2.103 177.462 175.328 0.051 0.000 1.082 12 H CA 1.864 57.962 56.048 0.083 0.000 1.342 12 H CB 0.075 29.882 29.762 0.075 0.000 1.389 12 H HN 0.039 nan 8.280 nan 0.000 0.511 13 V N 0.217 120.162 119.914 0.052 0.000 2.719 13 V HA -0.114 4.006 4.120 -0.001 0.000 0.252 13 V C 1.984 177.951 176.094 -0.213 0.000 1.065 13 V CA 1.252 63.481 62.300 -0.120 0.000 1.086 13 V CB -0.538 31.355 31.823 0.116 0.000 0.700 13 V HN 0.681 nan 8.190 nan 0.000 0.467 14 W N 0.384 121.585 121.300 -0.166 0.000 2.402 14 W HA -0.123 4.537 4.660 -0.000 0.000 0.286 14 W C 2.204 178.590 176.519 -0.221 0.000 1.221 14 W CA 1.314 58.549 57.345 -0.183 0.000 1.257 14 W CB -0.128 29.282 29.460 -0.083 0.000 1.120 14 W HN 0.414 nan 8.180 nan 0.000 0.551 15 A N 0.753 123.489 122.820 -0.140 0.000 2.019 15 A HA -0.198 4.121 4.320 -0.001 0.000 0.219 15 A C 1.991 179.376 177.584 -0.330 0.000 1.164 15 A CA 1.398 53.318 52.037 -0.195 0.000 0.644 15 A CB -0.483 18.433 19.000 -0.141 0.000 0.805 15 A HN 0.086 nan 8.150 nan 0.000 0.449 16 K N -0.216 119.910 120.400 -0.458 0.000 2.031 16 K HA -0.018 4.302 4.320 -0.001 0.000 0.205 16 K C 1.981 178.239 176.600 -0.570 0.000 1.049 16 K CA 1.223 57.218 56.287 -0.487 0.000 0.939 16 K CB -1.104 30.986 32.500 -0.684 0.000 0.717 16 K HN 0.322 nan 8.250 nan 0.000 0.438 17 V N 2.285 121.651 119.914 -0.914 0.000 2.282 17 V HA -0.249 3.871 4.120 -0.001 0.000 0.249 17 V C 2.092 177.644 176.094 -0.904 0.000 1.057 17 V CA 1.862 63.359 62.300 -1.339 0.000 1.032 17 V CB -0.543 30.296 31.823 -1.641 0.000 0.645 17 V HN 0.398 nan 8.190 nan 0.000 0.447 18 E N -0.169 119.605 120.200 -0.710 0.000 2.401 18 E HA -0.152 4.198 4.350 -0.001 0.000 0.199 18 E C 2.173 178.639 176.600 -0.224 0.000 1.023 18 E CA 0.890 57.051 56.400 -0.400 0.000 0.859 18 E CB -0.253 29.286 29.700 -0.268 0.000 0.780 18 E HN 0.651 nan 8.360 nan 0.000 0.523 19 A N 1.182 123.881 122.820 -0.202 0.000 2.015 19 A HA -0.133 4.187 4.320 -0.001 0.000 0.219 19 A C 1.091 178.651 177.584 -0.040 0.000 1.163 19 A CA 1.090 53.073 52.037 -0.090 0.000 0.646 19 A CB 0.286 19.258 19.000 -0.048 0.000 0.806 19 A HN 0.103 nan 8.150 nan 0.000 0.448 20 D N -1.168 119.224 120.400 -0.013 0.000 2.517 20 D HA 0.342 4.981 4.640 -0.001 0.000 0.263 20 D C 0.603 176.972 176.300 0.115 0.000 1.233 20 D CA -0.287 53.756 54.000 0.072 0.000 0.849 20 D CB 0.605 41.480 40.800 0.124 0.000 1.261 20 D HN -0.115 nan 8.370 nan 0.000 0.516 21 V N 1.913 121.825 119.914 -0.003 0.000 2.427 21 V HA -0.124 3.996 4.120 -0.001 0.000 0.248 21 V C 2.500 178.623 176.094 0.047 0.000 1.051 21 V CA 2.111 64.399 62.300 -0.020 0.000 1.048 21 V CB -0.482 31.315 31.823 -0.043 0.000 0.666 21 V HN 0.575 nan 8.190 nan 0.000 0.456 22 A N 0.434 123.276 122.820 0.036 0.000 1.930 22 A HA -0.056 4.263 4.320 -0.001 0.000 0.217 22 A C 2.402 180.000 177.584 0.024 0.000 1.175 22 A CA 1.836 53.890 52.037 0.029 0.000 0.627 22 A CB -1.125 17.884 19.000 0.014 0.000 0.815 22 A HN 0.513 nan 8.150 nan 0.000 0.443 23 G N -1.067 107.743 108.800 0.015 0.000 2.421 23 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.216 23 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.216 23 G C 1.382 176.232 174.900 -0.084 0.000 1.171 23 G CA 1.303 46.372 45.100 -0.052 0.000 0.775 23 G HN 0.667 nan 8.290 nan 0.000 0.543 24 H N 0.229 119.261 119.070 -0.063 0.000 2.353 24 H HA 0.020 4.576 4.556 -0.001 0.000 0.300 24 H C 2.829 178.136 175.328 -0.035 0.000 1.090 24 H CA 1.356 57.361 56.048 -0.072 0.000 1.327 24 H CB -0.431 29.252 29.762 -0.131 0.000 1.383 24 H HN 0.357 nan 8.280 nan 0.000 0.508 25 G N -0.129 108.743 108.800 0.120 0.000 2.442 25 G HA2 -0.314 3.645 3.960 -0.001 0.000 0.219 25 G HA3 -0.314 3.645 3.960 -0.001 0.000 0.219 25 G C 1.617 176.614 174.900 0.161 0.000 1.141 25 G CA 0.821 46.014 45.100 0.155 0.000 0.763 25 G HN 0.396 nan 8.290 nan 0.000 0.554 26 Q N -0.235 119.601 119.800 0.060 0.000 2.016 26 Q HA -0.089 4.251 4.340 -0.001 0.000 0.200 26 Q C 2.214 178.208 176.000 -0.009 0.000 0.978 26 Q CA 1.481 57.296 55.803 0.019 0.000 0.833 26 Q CB -0.026 28.698 28.738 -0.024 0.000 0.895 26 Q HN 0.313 nan 8.270 nan 0.000 0.427 27 D N 0.192 120.565 120.400 -0.044 0.000 2.104 27 D HA -0.169 4.471 4.640 -0.001 0.000 0.194 27 D C 1.753 178.007 176.300 -0.076 0.000 0.994 27 D CA 1.071 55.032 54.000 -0.066 0.000 0.830 27 D CB -0.143 40.594 40.800 -0.103 0.000 0.959 27 D HN 0.271 nan 8.370 nan 0.000 0.452 28 I N -0.279 120.243 120.570 -0.081 0.000 2.127 28 I HA -0.282 3.888 4.170 -0.001 0.000 0.241 28 I C 2.028 177.916 176.117 -0.382 0.000 1.075 28 I CA 0.902 62.092 61.300 -0.184 0.000 1.334 28 I CB -0.181 37.715 38.000 -0.172 0.000 1.040 28 I HN -0.064 nan 8.210 nan 0.000 0.405 29 F N 0.480 120.259 119.950 -0.284 0.000 2.234 29 F HA -0.154 4.373 4.527 -0.000 0.000 0.299 29 F C 2.288 177.669 175.800 -0.700 0.000 1.087 29 F CA 1.362 58.989 58.000 -0.623 0.000 1.340 29 F CB -0.398 38.239 39.000 -0.606 0.000 1.031 29 F HN -0.039 nan 8.300 nan 0.000 0.500 30 I N -0.515 119.948 120.570 -0.178 0.000 2.315 30 I HA -0.274 3.895 4.170 -0.001 0.000 0.248 30 I C 2.616 178.670 176.117 -0.106 0.000 1.117 30 I CA 0.897 62.151 61.300 -0.078 0.000 1.404 30 I CB -0.267 37.716 38.000 -0.029 0.000 1.071 30 I HN -0.025 nan 8.210 nan 0.000 0.419 31 R N 1.510 121.912 120.500 -0.164 0.000 2.073 31 R HA -0.174 4.166 4.340 -0.001 0.000 0.234 31 R C 2.096 178.288 176.300 -0.180 0.000 1.134 31 R CA 1.746 57.733 56.100 -0.189 0.000 0.952 31 R CB -1.171 29.006 30.300 -0.205 0.000 0.850 31 R HN 0.297 nan 8.270 nan 0.000 0.433 32 L N -0.049 121.035 121.223 -0.233 0.000 1.989 32 L HA -0.075 4.265 4.340 -0.001 0.000 0.211 32 L C 1.993 178.886 176.870 0.038 0.000 1.071 32 L CA 1.857 56.617 54.840 -0.133 0.000 0.749 32 L CB -0.761 41.102 42.059 -0.327 0.000 0.890 32 L HN 0.107 nan 8.230 nan 0.000 0.431 33 F N 0.373 120.336 119.950 0.021 0.000 2.171 33 F HA -0.145 4.381 4.527 -0.001 0.000 0.300 33 F C 2.444 178.220 175.800 -0.041 0.000 1.090 33 F CA 1.254 59.265 58.000 0.017 0.000 1.293 33 F CB -1.084 37.925 39.000 0.014 0.000 1.013 33 F HN 0.132 nan 8.300 nan 0.000 0.486 34 K N -0.372 120.092 120.400 0.107 0.000 2.062 34 K HA -0.055 4.265 4.320 -0.001 0.000 0.205 34 K C 2.228 178.766 176.600 -0.102 0.000 1.051 34 K CA 1.426 57.711 56.287 -0.003 0.000 0.941 34 K CB -0.359 32.114 32.500 -0.044 0.000 0.719 34 K HN 0.097 nan 8.250 nan 0.000 0.440 35 S N -0.071 115.516 115.700 -0.188 0.000 2.387 35 S HA -0.051 4.418 4.470 -0.001 0.000 0.226 35 S C 0.498 174.726 174.600 -0.621 0.000 1.026 35 S CA 0.776 58.714 58.200 -0.437 0.000 0.972 35 S CB -0.021 62.830 63.200 -0.581 0.000 0.814 35 S HN 0.321 nan 8.310 nan 0.000 0.477 36 H N -0.199 118.768 119.070 -0.172 0.000 2.488 36 H HA 0.243 4.799 4.556 -0.001 0.000 0.237 36 H C -2.404 172.887 175.328 -0.062 0.000 1.395 36 H CA -1.628 54.276 56.048 -0.240 0.000 1.491 36 H CB 0.987 30.428 29.762 -0.535 0.000 1.567 36 H HN 0.160 nan 8.280 nan 0.000 0.508 37 P HA -0.197 nan 4.420 nan 0.000 0.219 37 P C 1.743 179.091 177.300 0.079 0.000 1.146 37 P CA 1.081 64.224 63.100 0.072 0.000 0.808 37 P CB 0.411 32.125 31.700 0.023 0.000 0.779 38 E N 0.125 120.375 120.200 0.083 0.000 2.204 38 E HA -0.189 4.160 4.350 -0.001 0.000 0.195 38 E C 1.473 178.131 176.600 0.097 0.000 0.990 38 E CA 2.100 58.567 56.400 0.111 0.000 0.821 38 E CB -1.788 28.016 29.700 0.173 0.000 0.750 38 E HN 0.329 nan 8.360 nan 0.000 0.477 39 T N -0.180 114.388 114.554 0.024 0.000 2.881 39 T HA -0.127 4.223 4.350 -0.001 0.000 0.270 39 T C 1.958 176.877 174.700 0.366 0.000 1.068 39 T CA 1.010 63.154 62.100 0.073 0.000 1.131 39 T CB -0.404 68.549 68.868 0.141 0.000 0.871 39 T HN 0.126 nan 8.240 nan 0.000 0.479 40 L N 1.444 122.775 121.223 0.180 0.000 2.265 40 L HA 0.055 4.394 4.340 -0.001 0.000 0.215 40 L C 2.369 179.310 176.870 0.118 0.000 1.117 40 L CA 1.546 56.328 54.840 -0.096 0.000 0.782 40 L CB -0.664 41.165 42.059 -0.383 0.000 0.914 40 L HN 0.325 nan 8.230 nan 0.000 0.441 41 E N -0.794 119.486 120.200 0.133 0.000 2.204 41 E HA -0.175 4.174 4.350 -0.001 0.000 0.194 41 E C 1.605 178.275 176.600 0.117 0.000 0.989 41 E CA 0.547 57.016 56.400 0.115 0.000 0.824 41 E CB -0.018 29.752 29.700 0.117 0.000 0.756 41 E HN 0.405 nan 8.360 nan 0.000 0.477 42 K N 0.283 120.776 120.400 0.155 0.000 2.504 42 K HA -0.016 4.304 4.320 -0.001 0.000 0.195 42 K C -0.055 176.378 176.600 -0.279 0.000 1.036 42 K CA 0.463 56.732 56.287 -0.030 0.000 0.984 42 K CB 0.017 32.502 32.500 -0.025 0.000 0.788 42 K HN 0.063 nan 8.250 nan 0.000 0.488 43 F N 1.514 121.455 119.950 -0.015 0.000 2.303 43 F HA 0.139 4.665 4.527 -0.001 0.000 0.368 43 F C 1.067 176.729 175.800 -0.229 0.000 1.105 43 F CA -0.737 57.162 58.000 -0.168 0.000 1.153 43 F CB 0.979 39.884 39.000 -0.158 0.000 1.362 43 F HN -0.146 nan 8.300 nan 0.000 0.511 44 D N 1.246 121.579 120.400 -0.112 0.000 2.182 44 D HA -0.171 4.468 4.640 -0.001 0.000 0.201 44 D C 2.229 178.446 176.300 -0.138 0.000 0.986 44 D CA 1.231 55.175 54.000 -0.093 0.000 0.847 44 D CB 0.029 40.773 40.800 -0.093 0.000 0.942 44 D HN 0.485 nan 8.370 nan 0.000 0.467 45 R N -0.993 119.312 120.500 -0.325 0.000 2.148 45 R HA -0.055 4.284 4.340 -0.001 0.000 0.223 45 R C 1.188 177.244 176.300 -0.407 0.000 1.088 45 R CA 0.821 56.640 56.100 -0.469 0.000 0.985 45 R CB 0.124 29.893 30.300 -0.884 0.000 0.880 45 R HN 0.134 nan 8.270 nan 0.000 0.451 46 F N -1.048 118.976 119.950 0.123 0.000 2.711 46 F HA 0.272 4.798 4.527 -0.001 0.000 0.296 46 F C 1.662 177.382 175.800 -0.134 0.000 1.096 46 F CA -0.547 57.436 58.000 -0.028 0.000 1.280 46 F CB -0.361 38.488 39.000 -0.252 0.000 1.060 46 F HN -0.242 nan 8.300 nan 0.000 0.608 47 K N 0.682 121.132 120.400 0.084 0.000 2.128 47 K HA -0.317 4.003 4.320 -0.001 0.000 0.220 47 K C 2.121 178.705 176.600 -0.028 0.000 1.049 47 K CA 2.466 58.770 56.287 0.028 0.000 0.948 47 K CB -0.566 31.980 32.500 0.076 0.000 0.742 47 K HN 0.466 nan 8.250 nan 0.000 0.465 48 H N 0.236 119.303 119.070 -0.004 0.000 2.543 48 H HA -0.040 4.516 4.556 -0.001 0.000 0.286 48 H C 0.312 175.640 175.328 -0.001 0.000 1.037 48 H CA 0.420 56.467 56.048 -0.002 0.000 1.250 48 H CB -0.850 28.914 29.762 0.004 0.000 1.373 48 H HN 0.143 nan 8.280 nan 0.000 0.580 49 L N 1.840 122.633 121.223 -0.716 0.000 2.513 49 L HA -0.002 4.337 4.340 -0.001 0.000 0.272 49 L C 1.302 178.045 176.870 -0.212 0.000 1.187 49 L CA 0.278 54.841 54.840 -0.462 0.000 0.895 49 L CB 0.712 42.554 42.059 -0.362 0.000 1.147 49 L HN 0.169 nan 8.230 nan 0.000 0.483 50 K N 0.844 121.169 120.400 -0.127 0.000 2.335 50 K HA 0.098 4.418 4.320 -0.001 0.000 0.195 50 K C 0.506 177.076 176.600 -0.049 0.000 1.058 50 K CA 0.443 56.689 56.287 -0.068 0.000 0.988 50 K CB 0.590 33.069 32.500 -0.034 0.000 0.880 50 K HN 0.804 nan 8.250 nan 0.000 0.513 51 T N -2.687 111.839 114.554 -0.047 0.000 2.887 51 T HA 0.182 4.532 4.350 -0.001 0.000 0.292 51 T C 0.671 175.356 174.700 -0.024 0.000 1.087 51 T CA -0.905 61.178 62.100 -0.029 0.000 1.009 51 T CB 2.232 71.087 68.868 -0.021 0.000 1.203 51 T HN 0.069 nan 8.240 nan 0.000 0.518 52 E N 0.220 120.411 120.200 -0.014 0.000 2.204 52 E HA -0.051 4.299 4.350 -0.001 0.000 0.194 52 E C 2.058 178.649 176.600 -0.015 0.000 0.989 52 E CA 1.060 57.455 56.400 -0.008 0.000 0.824 52 E CB -0.442 29.253 29.700 -0.009 0.000 0.756 52 E HN 0.737 nan 8.360 nan 0.000 0.477 53 A N 1.125 123.935 122.820 -0.017 0.000 1.898 53 A HA -0.182 4.138 4.320 -0.001 0.000 0.216 53 A C 1.937 179.510 177.584 -0.018 0.000 1.181 53 A CA 1.431 53.458 52.037 -0.016 0.000 0.620 53 A CB -0.384 18.609 19.000 -0.013 0.000 0.819 53 A HN 0.313 nan 8.150 nan 0.000 0.442 54 E N -0.674 119.513 120.200 -0.023 0.000 2.072 54 E HA -0.169 4.181 4.350 -0.001 0.000 0.191 54 E C 2.092 178.668 176.600 -0.039 0.000 0.985 54 E CA 1.349 57.733 56.400 -0.027 0.000 0.801 54 E CB -0.249 29.424 29.700 -0.044 0.000 0.750 54 E HN 0.653 nan 8.360 nan 0.000 0.452 55 M N 0.501 120.074 119.600 -0.045 0.000 2.080 55 M HA -0.213 4.267 4.480 -0.001 0.000 0.260 55 M C 2.153 178.423 176.300 -0.050 0.000 1.068 55 M CA 1.603 56.873 55.300 -0.050 0.000 1.109 55 M CB -0.189 32.412 32.600 0.002 0.000 1.342 55 M HN -0.078 nan 8.290 nan 0.000 0.405 56 K N 0.119 120.500 120.400 -0.033 0.000 2.147 56 K HA -0.067 4.252 4.320 -0.001 0.000 0.205 56 K C 1.774 178.356 176.600 -0.030 0.000 1.049 56 K CA 1.339 57.606 56.287 -0.033 0.000 0.936 56 K CB -0.181 32.303 32.500 -0.027 0.000 0.722 56 K HN 0.307 nan 8.250 nan 0.000 0.446 57 A N 0.723 123.530 122.820 -0.023 0.000 2.238 57 A HA 0.022 4.342 4.320 -0.001 0.000 0.208 57 A C 0.859 178.440 177.584 -0.006 0.000 1.177 57 A CA 0.038 52.069 52.037 -0.011 0.000 0.804 57 A CB 0.095 19.094 19.000 -0.002 0.000 0.823 57 A HN 0.135 nan 8.150 nan 0.000 0.482 58 S N -0.241 115.445 115.700 -0.023 0.000 2.474 58 S HA 0.251 4.721 4.470 -0.001 0.000 0.276 58 S C 0.865 175.454 174.600 -0.018 0.000 1.227 58 S CA -0.265 57.929 58.200 -0.010 0.000 1.050 58 S CB 0.919 64.093 63.200 -0.043 0.000 0.939 58 S HN 0.431 nan 8.310 nan 0.000 0.490 59 E N 3.707 123.919 120.200 0.021 0.000 2.072 59 E HA -0.065 4.285 4.350 -0.001 0.000 0.190 59 E C 1.112 177.735 176.600 0.038 0.000 0.982 59 E CA 1.445 57.858 56.400 0.022 0.000 0.803 59 E CB -0.033 29.688 29.700 0.035 0.000 0.755 59 E HN 0.759 nan 8.360 nan 0.000 0.453 60 D N -0.182 120.275 120.400 0.096 0.000 2.116 60 D HA -0.183 4.457 4.640 -0.001 0.000 0.193 60 D C 1.840 178.202 176.300 0.103 0.000 0.998 60 D CA 0.842 54.955 54.000 0.188 0.000 0.836 60 D CB -0.323 40.707 40.800 0.383 0.000 0.951 60 D HN 0.159 nan 8.370 nan 0.000 0.449 61 L N 1.109 122.206 121.223 -0.210 0.000 2.083 61 L HA -0.158 4.182 4.340 -0.001 0.000 0.209 61 L C 2.049 178.757 176.870 -0.271 0.000 1.083 61 L CA 1.826 56.274 54.840 -0.654 0.000 0.752 61 L CB -0.505 41.086 42.059 -0.780 0.000 0.899 61 L HN -0.078 nan 8.230 nan 0.000 0.433 62 K N -0.415 119.908 120.400 -0.128 0.000 2.057 62 K HA -0.200 4.120 4.320 -0.001 0.000 0.207 62 K C 2.024 178.613 176.600 -0.018 0.000 1.049 62 K CA 1.629 57.881 56.287 -0.060 0.000 0.931 62 K CB -0.083 32.399 32.500 -0.030 0.000 0.714 62 K HN 0.347 nan 8.250 nan 0.000 0.440 63 K N -0.600 119.813 120.400 0.021 0.000 2.057 63 K HA -0.227 4.092 4.320 -0.001 0.000 0.207 63 K C 2.258 178.901 176.600 0.072 0.000 1.049 63 K CA 1.808 58.129 56.287 0.057 0.000 0.931 63 K CB -0.454 32.100 32.500 0.091 0.000 0.714 63 K HN 0.362 nan 8.250 nan 0.000 0.440 64 H N 0.691 119.754 119.070 -0.011 0.000 2.387 64 H HA -0.050 4.506 4.556 -0.001 0.000 0.299 64 H C 2.074 177.358 175.328 -0.074 0.000 1.090 64 H CA 1.820 57.858 56.048 -0.016 0.000 1.332 64 H CB -0.481 29.264 29.762 -0.028 0.000 1.386 64 H HN 0.262 nan 8.280 nan 0.000 0.516 65 G N -0.164 108.521 108.800 -0.192 0.000 2.440 65 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.218 65 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.218 65 G C 1.833 176.742 174.900 0.014 0.000 1.154 65 G CA 1.193 46.268 45.100 -0.042 0.000 0.767 65 G HN 0.388 nan 8.290 nan 0.000 0.552 66 V N 0.838 120.753 119.914 0.002 0.000 2.307 66 V HA -0.175 3.944 4.120 -0.001 0.000 0.245 66 V C 3.148 179.254 176.094 0.021 0.000 1.045 66 V CA 2.326 64.641 62.300 0.026 0.000 1.024 66 V CB -0.953 30.886 31.823 0.027 0.000 0.651 66 V HN 0.382 nan 8.190 nan 0.000 0.449 67 T N 0.178 114.726 114.554 -0.010 0.000 2.665 67 T HA -0.198 4.152 4.350 -0.001 0.000 0.268 67 T C 1.936 176.635 174.700 -0.001 0.000 1.035 67 T CA 1.837 63.939 62.100 0.003 0.000 1.151 67 T CB -0.286 68.589 68.868 0.011 0.000 0.862 67 T HN 0.284 nan 8.240 nan 0.000 0.438 68 V N 1.403 121.274 119.914 -0.072 0.000 2.295 68 V HA -0.103 4.017 4.120 -0.001 0.000 0.246 68 V C 2.507 178.655 176.094 0.090 0.000 1.049 68 V CA 1.475 63.793 62.300 0.029 0.000 1.024 68 V CB -0.638 31.257 31.823 0.119 0.000 0.648 68 V HN 0.446 nan 8.190 nan 0.000 0.447 69 L N -0.427 120.874 121.223 0.131 0.000 2.141 69 L HA -0.136 4.203 4.340 -0.001 0.000 0.209 69 L C 2.610 179.614 176.870 0.224 0.000 1.094 69 L CA 1.729 56.702 54.840 0.221 0.000 0.763 69 L CB -0.987 41.203 42.059 0.217 0.000 0.908 69 L HN 0.390 nan 8.230 nan 0.000 0.437 70 T N 0.162 114.798 114.554 0.136 0.000 2.708 70 T HA -0.157 4.192 4.350 -0.001 0.000 0.266 70 T C 2.050 176.795 174.700 0.074 0.000 1.037 70 T CA 1.370 63.540 62.100 0.117 0.000 1.146 70 T CB -0.206 68.708 68.868 0.077 0.000 0.865 70 T HN 0.436 nan 8.240 nan 0.000 0.435 71 A N 1.246 124.095 122.820 0.049 0.000 1.908 71 A HA -0.046 4.274 4.320 -0.001 0.000 0.218 71 A C 2.247 179.793 177.584 -0.063 0.000 1.181 71 A CA 1.360 53.406 52.037 0.015 0.000 0.627 71 A CB -0.810 18.210 19.000 0.034 0.000 0.818 71 A HN 0.400 nan 8.150 nan 0.000 0.445 72 L N 0.051 121.208 121.223 -0.110 0.000 2.056 72 L HA 0.015 4.354 4.340 -0.001 0.000 0.207 72 L C 2.402 179.021 176.870 -0.417 0.000 1.078 72 L CA 2.276 56.923 54.840 -0.322 0.000 0.749 72 L CB -1.118 40.738 42.059 -0.338 0.000 0.901 72 L HN 0.294 nan 8.230 nan 0.000 0.433 73 G N -1.064 107.591 108.800 -0.243 0.000 2.422 73 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.218 73 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.218 73 G C 1.566 176.351 174.900 -0.192 0.000 1.146 73 G CA 0.742 45.668 45.100 -0.291 0.000 0.769 73 G HN 0.623 nan 8.290 nan 0.000 0.547 74 A N 0.214 122.981 122.820 -0.088 0.000 2.015 74 A HA 0.194 4.514 4.320 -0.001 0.000 0.219 74 A C 2.329 179.865 177.584 -0.081 0.000 1.163 74 A CA 0.902 52.904 52.037 -0.057 0.000 0.646 74 A CB -0.210 18.782 19.000 -0.013 0.000 0.806 74 A HN 0.388 nan 8.150 nan 0.000 0.448 75 I N -0.655 119.841 120.570 -0.124 0.000 2.333 75 I HA -0.146 4.024 4.170 -0.001 0.000 0.246 75 I C 2.183 178.242 176.117 -0.096 0.000 1.106 75 I CA 0.702 61.956 61.300 -0.077 0.000 1.411 75 I CB -0.138 37.779 38.000 -0.137 0.000 1.082 75 I HN 0.253 nan 8.210 nan 0.000 0.420 76 L N 0.443 121.532 121.223 -0.224 0.000 2.131 76 L HA -0.196 4.143 4.340 -0.001 0.000 0.210 76 L C 2.264 178.998 176.870 -0.228 0.000 1.092 76 L CA 1.376 56.103 54.840 -0.190 0.000 0.759 76 L CB -0.462 41.365 42.059 -0.386 0.000 0.903 76 L HN 0.183 nan 8.230 nan 0.000 0.435 77 K N -0.500 119.778 120.400 -0.203 0.000 2.365 77 K HA -0.088 4.232 4.320 -0.001 0.000 0.199 77 K C 1.862 178.331 176.600 -0.219 0.000 1.045 77 K CA 0.411 56.596 56.287 -0.169 0.000 0.962 77 K CB 0.115 32.562 32.500 -0.089 0.000 0.759 77 K HN 0.012 nan 8.250 nan 0.000 0.469 78 K N 1.118 121.396 120.400 -0.205 0.000 2.283 78 K HA -0.048 4.272 4.320 -0.001 0.000 0.202 78 K C 0.170 176.571 176.600 -0.332 0.000 1.048 78 K CA 0.709 56.889 56.287 -0.179 0.000 0.948 78 K CB -0.085 32.381 32.500 -0.057 0.000 0.742 78 K HN 0.087 nan 8.250 nan 0.000 0.458 79 K N -0.802 119.133 120.400 -0.775 0.000 3.096 79 K HA -0.245 4.075 4.320 -0.001 0.000 0.266 79 K C 0.634 176.675 176.600 -0.931 0.000 1.043 79 K CA 0.294 55.562 56.287 -1.698 0.000 0.758 79 K CB -1.783 29.945 32.500 -1.287 0.000 1.260 79 K HN 0.468 nan 8.250 nan 0.000 0.481 80 G N -0.613 107.908 108.800 -0.464 0.000 2.254 80 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.225 80 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.225 80 G C -0.175 174.287 174.900 -0.729 0.000 1.003 80 G CA 0.222 45.128 45.100 -0.325 0.000 0.622 80 G HN 0.519 nan 8.290 nan 0.000 0.507 81 H N 1.372 120.205 119.070 -0.394 0.000 2.680 81 H HA 0.470 5.026 4.556 0.000 0.000 0.224 81 H C 1.270 176.450 175.328 -0.247 0.000 1.866 81 H CA 0.360 56.229 56.048 -0.299 0.000 1.302 81 H CB -0.394 29.257 29.762 -0.186 0.000 1.709 81 H HN 0.744 nan 8.280 nan 0.000 0.537 82 H N -0.581 118.517 119.070 0.045 0.000 2.581 82 H HA 0.153 4.709 4.556 -0.001 0.000 0.275 82 H C 0.413 175.767 175.328 0.044 0.000 1.126 82 H CA -0.174 55.897 56.048 0.037 0.000 1.097 82 H CB 0.520 30.302 29.762 0.033 0.000 1.626 82 H HN 0.298 nan 8.280 nan 0.000 0.565 83 E N 2.556 122.867 120.200 0.185 0.000 2.068 83 E HA -0.236 4.114 4.350 -0.001 0.000 0.207 83 E C 2.470 179.148 176.600 0.131 0.000 1.032 83 E CA 2.111 58.612 56.400 0.168 0.000 0.839 83 E CB -0.367 29.383 29.700 0.083 0.000 0.758 83 E HN 0.589 nan 8.360 nan 0.000 0.457 84 A N 0.748 123.626 122.820 0.096 0.000 1.933 84 A HA -0.229 4.091 4.320 -0.001 0.000 0.218 84 A C 2.030 179.664 177.584 0.084 0.000 1.175 84 A CA 1.797 53.880 52.037 0.076 0.000 0.628 84 A CB -0.535 18.498 19.000 0.055 0.000 0.814 84 A HN 0.163 nan 8.150 nan 0.000 0.444 85 E N -0.484 119.775 120.200 0.100 0.000 2.110 85 E HA -0.127 4.222 4.350 -0.001 0.000 0.193 85 E C 1.721 178.376 176.600 0.091 0.000 0.988 85 E CA 0.826 57.280 56.400 0.090 0.000 0.804 85 E CB -0.288 29.468 29.700 0.093 0.000 0.745 85 E HN 0.442 nan 8.360 nan 0.000 0.458 86 L N 0.624 121.908 121.223 0.102 0.000 2.217 86 L HA -0.062 4.278 4.340 -0.001 0.000 0.211 86 L C 1.777 178.690 176.870 0.071 0.000 1.107 86 L CA 1.413 56.294 54.840 0.068 0.000 0.783 86 L CB -0.255 41.826 42.059 0.038 0.000 0.919 86 L HN -0.012 nan 8.230 nan 0.000 0.442 87 K N -0.104 120.343 120.400 0.079 0.000 2.001 87 K HA -0.165 4.155 4.320 -0.001 0.000 0.214 87 K C -0.450 176.199 176.600 0.083 0.000 1.050 87 K CA 2.068 58.400 56.287 0.075 0.000 0.934 87 K CB -1.197 31.342 32.500 0.065 0.000 0.718 87 K HN 0.292 nan 8.250 nan 0.000 0.443 88 P HA -0.152 nan 4.420 nan 0.000 0.219 88 P C 1.392 178.775 177.300 0.138 0.000 1.150 88 P CA 0.988 64.144 63.100 0.093 0.000 0.814 88 P CB 0.092 31.844 31.700 0.087 0.000 0.787 89 L N 0.486 121.795 121.223 0.143 0.000 2.027 89 L HA -0.015 4.325 4.340 -0.001 0.000 0.206 89 L C 2.530 179.551 176.870 0.251 0.000 1.074 89 L CA 2.075 57.028 54.840 0.188 0.000 0.745 89 L CB -1.571 40.549 42.059 0.101 0.000 0.898 89 L HN -0.097 nan 8.230 nan 0.000 0.433 90 A N -1.118 121.810 122.820 0.178 0.000 1.933 90 A HA -0.286 4.033 4.320 -0.001 0.000 0.218 90 A C 2.320 180.052 177.584 0.248 0.000 1.175 90 A CA 1.868 54.064 52.037 0.265 0.000 0.628 90 A CB -0.693 18.418 19.000 0.186 0.000 0.814 90 A HN 0.678 nan 8.150 nan 0.000 0.444 91 Q N 0.266 120.150 119.800 0.141 0.000 2.079 91 Q HA -0.161 4.178 4.340 -0.001 0.000 0.200 91 Q C 2.256 178.242 176.000 -0.022 0.000 0.974 91 Q CA 2.198 58.027 55.803 0.045 0.000 0.840 91 Q CB -0.193 28.561 28.738 0.027 0.000 0.898 91 Q HN 0.771 nan 8.270 nan 0.000 0.430 92 S N -0.905 114.817 115.700 0.037 0.000 2.406 92 S HA -0.145 4.325 4.470 -0.001 0.000 0.228 92 S C 1.449 175.867 174.600 -0.302 0.000 1.020 92 S CA 1.130 59.236 58.200 -0.157 0.000 0.965 92 S CB -0.429 62.730 63.200 -0.068 0.000 0.798 92 S HN 0.502 nan 8.310 nan 0.000 0.488 93 H N 1.617 120.700 119.070 0.021 0.000 2.436 93 H HA 0.455 5.010 4.556 -0.001 0.000 0.294 93 H C 2.368 177.549 175.328 -0.245 0.000 1.048 93 H CA 0.941 57.053 56.048 0.107 0.000 1.353 93 H CB -0.469 29.502 29.762 0.348 0.000 1.414 93 H HN 0.578 nan 8.280 nan 0.000 0.536 94 A N -0.617 121.987 122.820 -0.359 0.000 1.975 94 A HA -0.068 4.252 4.320 -0.001 0.000 0.215 94 A C 2.268 179.307 177.584 -0.909 0.000 1.170 94 A CA 1.776 53.170 52.037 -1.071 0.000 0.656 94 A CB -0.310 18.232 19.000 -0.763 0.000 0.821 94 A HN 0.449 nan 8.150 nan 0.000 0.449 95 T N -2.890 111.360 114.554 -0.506 0.000 2.971 95 T HA 0.176 4.526 4.350 -0.001 0.000 0.252 95 T C 1.567 176.058 174.700 -0.348 0.000 1.022 95 T CA 1.020 62.887 62.100 -0.389 0.000 0.980 95 T CB 0.004 68.724 68.868 -0.247 0.000 1.044 95 T HN 0.417 nan 8.240 nan 0.000 0.501 96 K N -0.907 119.233 120.400 -0.433 0.000 2.273 96 K HA 0.124 4.444 4.320 -0.001 0.000 0.206 96 K C 1.993 178.348 176.600 -0.408 0.000 1.072 96 K CA 0.175 56.195 56.287 -0.445 0.000 0.953 96 K CB 0.154 32.291 32.500 -0.605 0.000 1.043 96 K HN 0.279 nan 8.250 nan 0.000 0.477 97 H N 0.750 119.643 119.070 -0.295 0.000 2.415 97 H HA 0.151 4.707 4.556 -0.001 0.000 0.297 97 H C 0.018 175.193 175.328 -0.254 0.000 1.048 97 H CA 0.744 56.614 56.048 -0.297 0.000 1.365 97 H CB 0.250 29.765 29.762 -0.412 0.000 1.421 97 H HN 0.021 nan 8.280 nan 0.000 0.533 98 K N 0.423 120.673 120.400 -0.249 0.000 3.549 98 K HA -0.097 4.223 4.320 -0.001 0.000 0.275 98 K C -1.243 175.338 176.600 -0.032 0.000 1.060 98 K CA 0.114 56.217 56.287 -0.307 0.000 0.812 98 K CB -1.555 30.829 32.500 -0.194 0.000 1.374 98 K HN 0.172 nan 8.250 nan 0.000 0.455 99 I N 1.872 122.493 120.570 0.084 0.000 2.297 99 I HA 0.227 4.397 4.170 -0.001 0.000 0.291 99 I C -1.768 174.556 176.117 0.345 0.000 1.033 99 I CA -2.869 58.574 61.300 0.239 0.000 1.253 99 I CB 0.344 38.602 38.000 0.430 0.000 1.396 99 I HN 0.035 nan 8.210 nan 0.000 0.476 100 P HA 0.127 nan 4.420 nan 0.000 0.269 100 P C 1.282 178.596 177.300 0.023 0.000 1.209 100 P CA -0.331 62.759 63.100 -0.017 0.000 0.776 100 P CB 1.255 32.749 31.700 -0.344 0.000 0.876 101 I N 1.587 122.175 120.570 0.030 0.000 2.248 101 I HA -0.263 3.907 4.170 -0.001 0.000 0.248 101 I C 2.173 178.213 176.117 -0.128 0.000 1.107 101 I CA 1.895 63.153 61.300 -0.069 0.000 1.373 101 I CB -1.299 36.632 38.000 -0.115 0.000 1.055 101 I HN 0.462 nan 8.210 nan 0.000 0.418 102 K N 0.919 121.200 120.400 -0.198 0.000 2.074 102 K HA -0.234 4.085 4.320 -0.001 0.000 0.209 102 K C 2.096 178.373 176.600 -0.538 0.000 1.048 102 K CA 1.721 57.792 56.287 -0.361 0.000 0.926 102 K CB -0.457 31.849 32.500 -0.324 0.000 0.713 102 K HN 0.182 nan 8.250 nan 0.000 0.444 103 Y N 0.551 120.599 120.300 -0.420 0.000 2.314 103 Y HA -0.002 4.547 4.550 -0.001 0.000 0.293 103 Y C 1.904 177.755 175.900 -0.081 0.000 1.129 103 Y CA 0.659 58.607 58.100 -0.255 0.000 1.201 103 Y CB -0.393 38.114 38.460 0.078 0.000 0.999 103 Y HN 0.001 nan 8.280 nan 0.000 0.541 104 L N -0.611 120.680 121.223 0.113 0.000 2.141 104 L HA -0.176 4.164 4.340 -0.001 0.000 0.209 104 L C 2.189 179.096 176.870 0.062 0.000 1.094 104 L CA 1.246 56.159 54.840 0.122 0.000 0.763 104 L CB -0.503 41.595 42.059 0.065 0.000 0.908 104 L HN 0.166 nan 8.230 nan 0.000 0.437 105 E N -0.030 120.137 120.200 -0.055 0.000 2.051 105 E HA -0.203 4.147 4.350 -0.001 0.000 0.192 105 E C 2.169 178.812 176.600 0.072 0.000 0.991 105 E CA 1.254 57.637 56.400 -0.029 0.000 0.799 105 E CB -0.070 29.560 29.700 -0.116 0.000 0.748 105 E HN 0.288 nan 8.360 nan 0.000 0.449 106 F N 0.582 120.514 119.950 -0.031 0.000 2.161 106 F HA -0.168 4.358 4.527 -0.001 0.000 0.300 106 F C 2.279 178.056 175.800 -0.038 0.000 1.089 106 F CA 0.732 58.643 58.000 -0.148 0.000 1.282 106 F CB -0.680 38.069 39.000 -0.419 0.000 1.010 106 F HN 0.072 nan 8.300 nan 0.000 0.485 107 I N -1.106 119.562 120.570 0.165 0.000 2.617 107 I HA -0.199 3.971 4.170 -0.001 0.000 0.256 107 I C 2.094 178.241 176.117 0.050 0.000 1.167 107 I CA 0.686 62.012 61.300 0.043 0.000 1.469 107 I CB -0.173 37.825 38.000 -0.004 0.000 1.098 107 I HN -0.045 nan 8.210 nan 0.000 0.436 108 S N 0.357 116.115 115.700 0.096 0.000 2.423 108 S HA -0.221 4.249 4.470 -0.001 0.000 0.231 108 S C 1.789 176.456 174.600 0.113 0.000 1.014 108 S CA 1.414 59.672 58.200 0.097 0.000 0.965 108 S CB -0.187 63.079 63.200 0.109 0.000 0.785 108 S HN 0.569 nan 8.310 nan 0.000 0.495 109 E N 1.243 121.523 120.200 0.134 0.000 2.112 109 E HA 0.000 4.350 4.350 -0.001 0.000 0.190 109 E C 2.034 178.712 176.600 0.130 0.000 0.979 109 E CA 0.756 57.245 56.400 0.149 0.000 0.814 109 E CB -0.208 29.606 29.700 0.190 0.000 0.762 109 E HN 0.455 nan 8.360 nan 0.000 0.460 110 A N 0.899 123.768 122.820 0.081 0.000 2.015 110 A HA -0.073 4.246 4.320 -0.001 0.000 0.219 110 A C 2.067 179.679 177.584 0.045 0.000 1.163 110 A CA 0.796 52.843 52.037 0.017 0.000 0.646 110 A CB -0.396 18.547 19.000 -0.094 0.000 0.806 110 A HN 0.323 nan 8.150 nan 0.000 0.448 111 I N -0.660 119.938 120.570 0.047 0.000 2.233 111 I HA -0.187 3.983 4.170 -0.001 0.000 0.243 111 I C 2.224 178.387 176.117 0.076 0.000 1.093 111 I CA 1.073 62.408 61.300 0.058 0.000 1.380 111 I CB -0.187 37.856 38.000 0.072 0.000 1.067 111 I HN 0.263 nan 8.210 nan 0.000 0.413 112 I N 0.116 120.765 120.570 0.132 0.000 2.286 112 I HA -0.363 3.806 4.170 -0.001 0.000 0.248 112 I C 2.585 178.819 176.117 0.196 0.000 1.115 112 I CA 1.607 63.029 61.300 0.203 0.000 1.392 112 I CB -0.441 37.720 38.000 0.269 0.000 1.065 112 I HN 0.327 nan 8.210 nan 0.000 0.418 113 H N 0.140 119.256 119.070 0.077 0.000 2.353 113 H HA -0.129 4.427 4.556 -0.001 0.000 0.300 113 H C 2.157 177.527 175.328 0.069 0.000 1.090 113 H CA 1.906 57.996 56.048 0.071 0.000 1.327 113 H CB 0.064 29.843 29.762 0.029 0.000 1.383 113 H HN 0.048 nan 8.280 nan 0.000 0.508 114 V N 0.824 120.833 119.914 0.159 0.000 2.379 114 V HA -0.210 3.910 4.120 -0.001 0.000 0.245 114 V C 2.581 178.646 176.094 -0.048 0.000 1.044 114 V CA 1.558 63.893 62.300 0.058 0.000 1.036 114 V CB -0.476 31.385 31.823 0.063 0.000 0.664 114 V HN 0.450 nan 8.190 nan 0.000 0.453 115 L N -0.412 120.733 121.223 -0.129 0.000 2.083 115 L HA -0.219 4.121 4.340 -0.001 0.000 0.209 115 L C 2.562 179.273 176.870 -0.264 0.000 1.083 115 L CA 2.232 56.876 54.840 -0.327 0.000 0.752 115 L CB -0.905 40.510 42.059 -1.072 0.000 0.899 115 L HN 0.484 nan 8.230 nan 0.000 0.433 116 H N -0.021 118.932 119.070 -0.196 0.000 2.321 116 H HA -0.142 4.414 4.556 0.000 0.000 0.300 116 H C 2.453 177.759 175.328 -0.036 0.000 1.087 116 H CA 2.025 58.151 56.048 0.130 0.000 1.319 116 H CB 0.126 30.003 29.762 0.191 0.000 1.379 116 H HN 0.115 nan 8.280 nan 0.000 0.501 117 S N 0.172 115.812 115.700 -0.100 0.000 2.359 117 S HA -0.139 4.331 4.470 -0.001 0.000 0.224 117 S C 2.116 176.576 174.600 -0.234 0.000 1.035 117 S CA 1.479 59.560 58.200 -0.197 0.000 1.018 117 S CB -0.138 62.949 63.200 -0.188 0.000 0.876 117 S HN 0.449 nan 8.310 nan 0.000 0.448 118 R N -0.072 120.257 120.500 -0.285 0.000 2.119 118 R HA 0.067 4.407 4.340 -0.001 0.000 0.222 118 R C 0.260 176.150 176.300 -0.682 0.000 1.088 118 R CA 0.830 56.623 56.100 -0.511 0.000 0.984 118 R CB 0.001 29.899 30.300 -0.671 0.000 0.884 118 R HN 0.467 nan 8.270 nan 0.000 0.447 119 H N -0.201 118.828 119.070 -0.068 0.000 2.551 119 H HA 0.186 4.741 4.556 -0.001 0.000 0.238 119 H C -1.870 173.484 175.328 0.043 0.000 1.345 119 H CA -1.759 54.278 56.048 -0.018 0.000 1.105 119 H CB 0.973 30.718 29.762 -0.028 0.000 1.805 119 H HN 0.102 nan 8.280 nan 0.000 0.553 120 P HA -0.138 nan 4.420 nan 0.000 0.216 120 P C 1.763 179.110 177.300 0.078 0.000 1.150 120 P CA 1.327 64.425 63.100 -0.004 0.000 0.843 120 P CB 0.022 31.655 31.700 -0.113 0.000 0.787 121 G N -0.547 108.306 108.800 0.087 0.000 2.484 121 G HA2 -0.154 3.806 3.960 -0.001 0.000 0.218 121 G HA3 -0.154 3.806 3.960 -0.001 0.000 0.218 121 G C 1.411 176.400 174.900 0.148 0.000 1.130 121 G CA 0.300 45.457 45.100 0.096 0.000 0.784 121 G HN 0.255 nan 8.290 nan 0.000 0.543 122 N N -0.662 118.170 118.700 0.221 0.000 2.214 122 N HA 0.154 4.894 4.740 -0.001 0.000 0.214 122 N C -0.704 175.022 175.510 0.361 0.000 1.132 122 N CA -0.243 52.975 53.050 0.279 0.000 0.856 122 N CB 0.639 39.283 38.487 0.261 0.000 1.020 122 N HN 0.220 nan 8.380 nan 0.000 0.509 123 F N 0.823 120.839 119.950 0.110 0.000 2.688 123 F HA 0.447 4.973 4.527 -0.001 0.000 0.376 123 F C 0.952 176.818 175.800 0.108 0.000 1.428 123 F CA -0.985 57.085 58.000 0.117 0.000 1.156 123 F CB 0.027 39.113 39.000 0.144 0.000 1.141 123 F HN -0.186 nan 8.300 nan 0.000 0.521 124 G N 0.438 109.225 108.800 -0.022 0.000 2.583 124 G HA2 0.328 4.288 3.960 -0.001 0.000 0.275 124 G HA3 0.328 4.288 3.960 -0.001 0.000 0.275 124 G C 1.146 175.942 174.900 -0.174 0.000 1.342 124 G CA 0.037 45.103 45.100 -0.055 0.000 1.030 124 G HN 0.480 nan 8.290 nan 0.000 0.520 125 A N -0.571 122.183 122.820 -0.110 0.000 1.892 125 A HA -0.118 4.202 4.320 -0.001 0.000 0.218 125 A C 2.050 179.541 177.584 -0.154 0.000 1.188 125 A CA 2.395 54.355 52.037 -0.128 0.000 0.631 125 A CB -0.580 18.378 19.000 -0.070 0.000 0.822 125 A HN 0.543 nan 8.150 nan 0.000 0.447 126 D N -0.085 120.245 120.400 -0.116 0.000 2.097 126 D HA -0.031 4.609 4.640 -0.001 0.000 0.197 126 D C 2.266 178.484 176.300 -0.137 0.000 0.984 126 D CA 1.578 55.515 54.000 -0.105 0.000 0.826 126 D CB -0.577 40.181 40.800 -0.069 0.000 0.973 126 D HN 0.423 nan 8.370 nan 0.000 0.460 127 A N 0.787 123.513 122.820 -0.157 0.000 1.940 127 A HA -0.259 4.060 4.320 -0.001 0.000 0.219 127 A C 2.148 179.526 177.584 -0.342 0.000 1.176 127 A CA 1.976 53.921 52.037 -0.153 0.000 0.631 127 A CB -0.746 18.221 19.000 -0.056 0.000 0.814 127 A HN 0.285 nan 8.150 nan 0.000 0.446 128 Q N -0.649 118.737 119.800 -0.689 0.000 2.079 128 Q HA -0.076 4.264 4.340 -0.001 0.000 0.200 128 Q C 2.028 177.888 176.000 -0.234 0.000 0.974 128 Q CA 1.631 56.986 55.803 -0.748 0.000 0.840 128 Q CB -0.548 27.766 28.738 -0.706 0.000 0.898 128 Q HN 0.552 nan 8.270 nan 0.000 0.430 129 G N 0.272 108.960 108.800 -0.187 0.000 2.421 129 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.216 129 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.216 129 G C 1.454 176.296 174.900 -0.096 0.000 1.171 129 G CA 0.831 45.865 45.100 -0.109 0.000 0.775 129 G HN 0.498 nan 8.290 nan 0.000 0.543 130 A N 0.137 122.894 122.820 -0.106 0.000 1.930 130 A HA 0.046 4.366 4.320 -0.001 0.000 0.217 130 A C 2.306 179.837 177.584 -0.087 0.000 1.175 130 A CA 2.187 54.152 52.037 -0.120 0.000 0.627 130 A CB -0.347 18.590 19.000 -0.106 0.000 0.815 130 A HN 0.395 nan 8.150 nan 0.000 0.443 131 M N 0.668 120.281 119.600 0.021 0.000 2.086 131 M HA -0.131 4.348 4.480 -0.001 0.000 0.261 131 M C 1.716 178.054 176.300 0.063 0.000 1.067 131 M CA 2.265 57.632 55.300 0.113 0.000 1.116 131 M CB -0.841 31.979 32.600 0.367 0.000 1.348 131 M HN 0.503 nan 8.290 nan 0.000 0.407 132 N N -0.052 118.679 118.700 0.052 0.000 2.104 132 N HA -0.211 4.529 4.740 -0.001 0.000 0.190 132 N C 1.708 177.216 175.510 -0.002 0.000 1.024 132 N CA 1.851 54.925 53.050 0.039 0.000 0.853 132 N CB -0.184 38.316 38.487 0.022 0.000 1.008 132 N HN 0.459 nan 8.380 nan 0.000 0.424 133 K N -0.553 119.816 120.400 -0.052 0.000 2.057 133 K HA -0.048 4.272 4.320 -0.001 0.000 0.207 133 K C 1.894 178.438 176.600 -0.093 0.000 1.049 133 K CA 1.223 57.458 56.287 -0.087 0.000 0.931 133 K CB -0.249 32.161 32.500 -0.151 0.000 0.714 133 K HN 0.313 nan 8.250 nan 0.000 0.440 134 A N 0.854 123.595 122.820 -0.133 0.000 1.930 134 A HA -0.113 4.207 4.320 -0.001 0.000 0.217 134 A C 1.994 179.611 177.584 0.056 0.000 1.175 134 A CA 1.169 53.151 52.037 -0.092 0.000 0.627 134 A CB -0.445 18.496 19.000 -0.098 0.000 0.815 134 A HN 0.235 nan 8.150 nan 0.000 0.443 135 L N -0.880 120.373 121.223 0.051 0.000 2.179 135 L HA -0.110 4.230 4.340 -0.001 0.000 0.208 135 L C 2.460 179.419 176.870 0.148 0.000 1.096 135 L CA 1.031 55.941 54.840 0.115 0.000 0.779 135 L CB -0.524 41.587 42.059 0.087 0.000 0.922 135 L HN 0.468 nan 8.230 nan 0.000 0.443 136 E N 0.222 120.465 120.200 0.072 0.000 2.106 136 E HA -0.239 4.111 4.350 -0.001 0.000 0.192 136 E C 2.099 178.723 176.600 0.041 0.000 0.984 136 E CA 0.947 57.371 56.400 0.040 0.000 0.806 136 E CB -0.106 29.599 29.700 0.010 0.000 0.750 136 E HN 0.253 nan 8.360 nan 0.000 0.458 137 L N 0.945 122.211 121.223 0.071 0.000 2.017 137 L HA -0.180 4.159 4.340 -0.001 0.000 0.208 137 L C 2.181 179.123 176.870 0.121 0.000 1.073 137 L CA 1.598 56.501 54.840 0.106 0.000 0.745 137 L CB -0.689 41.470 42.059 0.165 0.000 0.894 137 L HN 0.067 nan 8.230 nan 0.000 0.432 138 F N 0.690 120.626 119.950 -0.023 0.000 2.065 138 F HA -0.282 4.246 4.527 0.000 0.000 0.298 138 F C 2.601 178.312 175.800 -0.148 0.000 1.112 138 F CA 2.137 60.049 58.000 -0.147 0.000 1.212 138 F CB -0.494 38.420 39.000 -0.143 0.000 0.975 138 F HN 0.045 nan 8.300 nan 0.000 0.476 139 R N 0.366 120.708 120.500 -0.262 0.000 2.083 139 R HA -0.227 4.112 4.340 -0.001 0.000 0.237 139 R C 2.421 178.521 176.300 -0.333 0.000 1.137 139 R CA 1.957 57.817 56.100 -0.401 0.000 0.951 139 R CB -0.607 29.599 30.300 -0.157 0.000 0.851 139 R HN 0.379 nan 8.270 nan 0.000 0.434 140 K N 0.810 121.103 120.400 -0.179 0.000 2.063 140 K HA -0.191 4.129 4.320 -0.001 0.000 0.208 140 K C 1.252 177.766 176.600 -0.143 0.000 1.048 140 K CA 2.158 58.367 56.287 -0.130 0.000 0.928 140 K CB -0.019 32.447 32.500 -0.056 0.000 0.713 140 K HN -0.003 nan 8.250 nan 0.000 0.442 141 D N 0.593 120.909 120.400 -0.139 0.000 2.149 141 D HA -0.068 4.572 4.640 -0.001 0.000 0.201 141 D C 1.894 178.068 176.300 -0.210 0.000 0.972 141 D CA 0.731 54.673 54.000 -0.097 0.000 0.835 141 D CB 0.060 40.884 40.800 0.039 0.000 0.966 141 D HN 0.207 nan 8.370 nan 0.000 0.476 142 I N 0.815 121.131 120.570 -0.422 0.000 2.252 142 I HA -0.180 3.989 4.170 -0.001 0.000 0.245 142 I C 2.243 178.057 176.117 -0.505 0.000 1.102 142 I CA 0.690 61.678 61.300 -0.520 0.000 1.385 142 I CB -0.570 36.909 38.000 -0.868 0.000 1.064 142 I HN -0.083 nan 8.210 nan 0.000 0.414 143 A N 0.800 123.349 122.820 -0.453 0.000 1.978 143 A HA -0.154 4.165 4.320 -0.001 0.000 0.220 143 A C 2.522 180.049 177.584 -0.093 0.000 1.170 143 A CA 1.838 53.697 52.037 -0.296 0.000 0.636 143 A CB -0.578 18.300 19.000 -0.204 0.000 0.810 143 A HN 0.447 nan 8.150 nan 0.000 0.448 144 A N -0.445 122.323 122.820 -0.087 0.000 1.898 144 A HA -0.066 4.253 4.320 -0.001 0.000 0.216 144 A C 2.025 179.623 177.584 0.022 0.000 1.181 144 A CA 1.921 53.945 52.037 -0.022 0.000 0.620 144 A CB -0.305 18.682 19.000 -0.023 0.000 0.819 144 A HN 0.339 nan 8.150 nan 0.000 0.442 145 K N -0.551 119.858 120.400 0.015 0.000 2.057 145 K HA -0.080 4.240 4.320 -0.001 0.000 0.207 145 K C 1.714 178.432 176.600 0.197 0.000 1.049 145 K CA 1.186 57.522 56.287 0.082 0.000 0.931 145 K CB -0.837 31.704 32.500 0.069 0.000 0.714 145 K HN 0.539 nan 8.250 nan 0.000 0.440 146 Y N 1.458 121.776 120.300 0.030 0.000 2.151 146 Y HA -0.221 4.328 4.550 -0.002 0.000 0.284 146 Y C 2.226 178.168 175.900 0.070 0.000 1.166 146 Y CA 0.986 59.145 58.100 0.098 0.000 1.163 146 Y CB -0.632 37.905 38.460 0.129 0.000 0.974 146 Y HN 0.128 nan 8.280 nan 0.000 0.511 147 K N 0.494 121.005 120.400 0.185 0.000 2.026 147 K HA -0.197 4.123 4.320 -0.001 0.000 0.208 147 K C 1.797 178.439 176.600 0.070 0.000 1.048 147 K CA 1.807 58.147 56.287 0.089 0.000 0.929 147 K CB -0.093 32.435 32.500 0.047 0.000 0.713 147 K HN 0.404 nan 8.250 nan 0.000 0.439 148 E N 0.372 120.614 120.200 0.069 0.000 2.265 148 E HA -0.167 4.182 4.350 -0.001 0.000 0.196 148 E C 1.782 178.412 176.600 0.050 0.000 0.996 148 E CA 0.757 57.187 56.400 0.050 0.000 0.832 148 E CB 0.017 29.744 29.700 0.046 0.000 0.756 148 E HN 0.333 nan 8.360 nan 0.000 0.491 149 L N -0.567 120.698 121.223 0.070 0.000 2.509 149 L HA 0.162 4.502 4.340 -0.001 0.000 0.222 149 L C 1.256 178.147 176.870 0.035 0.000 1.123 149 L CA 0.369 55.238 54.840 0.047 0.000 0.856 149 L CB 0.212 42.302 42.059 0.052 0.000 0.985 149 L HN 0.278 nan 8.230 nan 0.000 0.456 150 G N -0.615 108.217 108.800 0.054 0.000 2.140 150 G HA2 -0.351 3.609 3.960 -0.001 0.000 0.211 150 G HA3 -0.351 3.609 3.960 -0.001 0.000 0.211 150 G C 0.145 175.096 174.900 0.085 0.000 1.013 150 G CA 0.243 45.370 45.100 0.045 0.000 0.705 150 G HN 0.332 nan 8.290 nan 0.000 0.508 151 Y N -0.220 120.025 120.300 -0.091 0.000 2.585 151 Y HA 0.464 5.016 4.550 0.003 0.000 0.272 151 Y C 1.109 176.950 175.900 -0.098 0.000 1.119 151 Y CA 0.856 58.862 58.100 -0.158 0.000 1.255 151 Y CB 0.325 38.572 38.460 -0.355 0.000 1.284 151 Y HN 0.281 nan 8.280 nan 0.000 0.499 152 Q N 2.081 121.842 119.800 -0.065 0.000 3.247 152 Q HA 0.065 4.405 4.340 -0.001 0.000 0.222 152 Q C -0.233 175.477 176.000 -0.484 0.000 1.619 152 Q CA 1.409 57.135 55.803 -0.128 0.000 0.555 152 Q CB -0.749 27.946 28.738 -0.072 0.000 0.929 152 Q HN 0.759 nan 8.270 nan 0.000 0.442 153 G N 0.000 108.492 108.800 -0.514 0.000 5.446 153 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 153 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 153 G CA 0.000 44.683 45.100 -0.695 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925