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 3dvu_1_A DATA FIRST_RESID 5 DATA SEQUENCE KSGTYWATLI TAFLKTVSKV EELDCVDSAV LVDVSKIITL TQEFRRHYDS DATA SEQUENCE VYRADYGPAL KNWKRDLSKL FTSLFVDVIN SGRIVGFFDV GRYVCEEVLC DATA SEQUENCE PGSWTEDHEL LNDCMTHFFI ENNLMNHFPL 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.845 176.600 0.408 0.000 0.988 5 K CA 0.000 56.488 56.287 0.336 0.000 0.838 5 K CB 0.000 32.463 32.500 -0.062 0.000 1.064 6 S N -0.195 115.611 115.700 0.176 0.000 2.552 6 S HA 0.103 4.587 4.470 0.022 0.000 0.289 6 S C 1.234 176.050 174.600 0.361 0.000 1.304 6 S CA 0.901 59.219 58.200 0.197 0.000 1.063 6 S CB 0.612 63.873 63.200 0.101 0.000 0.848 6 S HN 0.645 nan 8.310 nan 0.000 0.499 7 G N 3.321 112.310 108.800 0.315 0.000 2.422 7 G HA2 -0.125 3.848 3.960 0.022 0.000 0.218 7 G HA3 -0.125 3.848 3.960 0.022 0.000 0.218 7 G C 1.297 176.346 174.900 0.249 0.000 1.140 7 G CA 1.093 46.400 45.100 0.345 0.000 0.775 7 G HN 0.742 nan 8.290 nan 0.000 0.545 8 T N -0.412 114.234 114.554 0.154 0.000 2.904 8 T HA -0.101 4.263 4.350 0.022 0.000 0.267 8 T C 1.886 176.605 174.700 0.032 0.000 1.059 8 T CA 1.014 63.163 62.100 0.082 0.000 1.137 8 T CB -0.235 68.666 68.868 0.055 0.000 0.879 8 T HN 0.411 nan 8.240 nan 0.000 0.467 9 Y N 0.115 120.349 120.300 -0.110 0.000 2.200 9 Y HA -0.135 4.429 4.550 0.024 0.000 0.290 9 Y C 1.727 177.399 175.900 -0.380 0.000 1.137 9 Y CA 1.079 58.998 58.100 -0.302 0.000 1.163 9 Y CB -0.321 37.854 38.460 -0.476 0.000 0.988 9 Y HN 0.274 nan 8.280 nan 0.000 0.518 10 W N -0.333 121.024 121.300 0.095 0.000 2.476 10 W HA 0.037 4.709 4.660 0.021 0.000 0.281 10 W C 2.589 179.018 176.519 -0.150 0.000 1.230 10 W CA 1.123 58.440 57.345 -0.046 0.000 1.287 10 W CB -0.546 28.981 29.460 0.110 0.000 1.108 10 W HN 0.100 nan 8.180 nan 0.000 0.567 11 A N -0.056 122.824 122.820 0.100 0.000 1.898 11 A HA -0.142 4.192 4.320 0.022 0.000 0.216 11 A C 1.892 179.466 177.584 -0.015 0.000 1.181 11 A CA 2.127 54.198 52.037 0.057 0.000 0.620 11 A CB -1.162 17.876 19.000 0.063 0.000 0.819 11 A HN 0.183 nan 8.150 nan 0.000 0.442 12 T N 0.086 114.575 114.554 -0.109 0.000 2.821 12 T HA -0.103 4.261 4.350 0.022 0.000 0.267 12 T C 1.832 176.409 174.700 -0.206 0.000 1.046 12 T CA 1.465 63.464 62.100 -0.168 0.000 1.139 12 T CB -0.307 68.417 68.868 -0.239 0.000 0.871 12 T HN 0.349 nan 8.240 nan 0.000 0.454 13 L N 0.813 121.851 121.223 -0.309 0.000 2.056 13 L HA 0.108 4.462 4.340 0.022 0.000 0.207 13 L C 2.084 178.959 176.870 0.008 0.000 1.078 13 L CA 1.541 56.233 54.840 -0.248 0.000 0.749 13 L CB -0.455 41.383 42.059 -0.367 0.000 0.901 13 L HN 0.222 nan 8.230 nan 0.000 0.433 14 I N -0.921 119.688 120.570 0.066 0.000 2.252 14 I HA -0.254 3.929 4.170 0.022 0.000 0.245 14 I C 2.160 178.433 176.117 0.260 0.000 1.102 14 I CA 1.581 63.017 61.300 0.226 0.000 1.385 14 I CB -0.582 37.511 38.000 0.156 0.000 1.064 14 I HN 0.266 nan 8.210 nan 0.000 0.414 15 T N 0.585 115.220 114.554 0.136 0.000 2.777 15 T HA -0.094 4.269 4.350 0.022 0.000 0.266 15 T C 2.051 176.739 174.700 -0.020 0.000 1.040 15 T CA 1.363 63.509 62.100 0.077 0.000 1.141 15 T CB -0.258 68.598 68.868 -0.020 0.000 0.868 15 T HN 0.448 nan 8.240 nan 0.000 0.444 16 A N 0.893 123.700 122.820 -0.022 0.000 1.930 16 A HA 0.035 4.368 4.320 0.022 0.000 0.217 16 A C 2.004 179.607 177.584 0.032 0.000 1.175 16 A CA 1.129 53.134 52.037 -0.052 0.000 0.627 16 A CB -0.894 18.063 19.000 -0.071 0.000 0.815 16 A HN 0.516 nan 8.150 nan 0.000 0.443 17 F N 0.689 120.639 119.950 -0.001 0.000 2.075 17 F HA -0.136 4.403 4.527 0.021 0.000 0.297 17 F C 1.883 177.741 175.800 0.096 0.000 1.113 17 F CA 1.829 59.858 58.000 0.050 0.000 1.218 17 F CB -0.238 38.828 39.000 0.109 0.000 0.984 17 F HN 0.131 nan 8.300 nan 0.000 0.472 18 L N 0.303 121.626 121.223 0.165 0.000 2.083 18 L HA -0.230 4.123 4.340 0.022 0.000 0.209 18 L C 2.459 179.416 176.870 0.144 0.000 1.083 18 L CA 1.545 56.478 54.840 0.155 0.000 0.752 18 L CB -0.729 41.596 42.059 0.443 0.000 0.899 18 L HN 0.139 nan 8.230 nan 0.000 0.433 19 K N -0.586 119.830 120.400 0.028 0.000 2.057 19 K HA -0.115 4.218 4.320 0.022 0.000 0.206 19 K C 2.114 178.670 176.600 -0.073 0.000 1.050 19 K CA 1.747 57.989 56.287 -0.075 0.000 0.935 19 K CB -0.233 32.079 32.500 -0.313 0.000 0.715 19 K HN 0.261 nan 8.250 nan 0.000 0.439 20 T N 1.213 115.694 114.554 -0.122 0.000 2.708 20 T HA -0.117 4.246 4.350 0.022 0.000 0.266 20 T C 1.980 176.591 174.700 -0.149 0.000 1.037 20 T CA 1.708 63.730 62.100 -0.131 0.000 1.146 20 T CB -0.235 68.552 68.868 -0.135 0.000 0.865 20 T HN 0.185 nan 8.240 nan 0.000 0.435 21 V N -0.496 119.269 119.914 -0.248 0.000 3.041 21 V HA 0.084 4.218 4.120 0.022 0.000 0.260 21 V C 2.027 178.066 176.094 -0.091 0.000 1.105 21 V CA 1.195 63.361 62.300 -0.222 0.000 1.125 21 V CB -0.686 30.899 31.823 -0.396 0.000 0.730 21 V HN 0.250 nan 8.190 nan 0.000 0.479 22 S N -0.206 115.485 115.700 -0.015 0.000 2.593 22 S HA 0.143 4.627 4.470 0.022 0.000 0.217 22 S C 0.912 175.531 174.600 0.032 0.000 0.966 22 S CA 0.119 58.367 58.200 0.081 0.000 0.914 22 S CB -0.284 63.055 63.200 0.233 0.000 0.776 22 S HN 0.670 nan 8.310 nan 0.000 0.523 23 K N -0.275 120.117 120.400 -0.013 0.000 3.349 23 K HA -0.134 4.200 4.320 0.022 0.000 0.310 23 K C -0.378 176.210 176.600 -0.019 0.000 1.267 23 K CA 0.341 56.615 56.287 -0.021 0.000 0.920 23 K CB -2.514 29.978 32.500 -0.014 0.000 1.240 23 K HN 0.296 nan 8.250 nan 0.000 0.453 24 V N 2.443 122.348 119.914 -0.015 0.000 2.324 24 V HA -0.018 4.116 4.120 0.022 0.000 0.244 24 V C 1.426 177.485 176.094 -0.059 0.000 1.144 24 V CA 0.587 62.871 62.300 -0.026 0.000 1.158 24 V CB 0.050 31.872 31.823 -0.002 0.000 1.254 24 V HN 0.155 nan 8.190 nan 0.000 0.492 25 E N 2.603 122.776 120.200 -0.045 0.000 2.365 25 E HA -0.010 4.353 4.350 0.022 0.000 0.188 25 E C 0.834 177.402 176.600 -0.055 0.000 1.102 25 E CA -0.119 56.251 56.400 -0.050 0.000 0.927 25 E CB 0.269 29.947 29.700 -0.036 0.000 1.073 25 E HN 0.662 nan 8.360 nan 0.000 0.467 26 E N 2.011 122.171 120.200 -0.068 0.000 1.936 26 E HA 0.040 4.404 4.350 0.022 0.000 0.267 26 E C -0.111 176.417 176.600 -0.121 0.000 1.076 26 E CA -0.326 56.028 56.400 -0.077 0.000 0.870 26 E CB 0.131 29.788 29.700 -0.072 0.000 1.093 26 E HN 0.074 nan 8.360 nan 0.000 0.411 27 L N 3.651 124.814 121.223 -0.099 0.000 2.491 27 L HA 0.067 4.420 4.340 0.022 0.000 0.158 27 L C 0.730 177.519 176.870 -0.133 0.000 1.029 27 L CA 1.084 55.858 54.840 -0.109 0.000 1.656 27 L CB -0.042 41.970 42.059 -0.078 0.000 2.075 27 L HN 0.565 nan 8.230 nan 0.000 0.484 28 D N -3.697 116.638 120.400 -0.108 0.000 4.040 28 D HA 0.393 5.046 4.640 0.022 0.000 0.290 28 D C -1.399 174.855 176.300 -0.078 0.000 1.566 28 D CA -0.120 53.816 54.000 -0.107 0.000 0.985 28 D CB 0.889 41.621 40.800 -0.114 0.000 1.379 28 D HN 0.431 nan 8.370 nan 0.000 0.655 29 C N 1.415 120.672 119.300 -0.072 0.000 2.181 29 C HA 0.379 4.853 4.460 0.022 0.000 0.400 29 C C -1.446 173.509 174.990 -0.058 0.000 0.657 29 C CA -0.436 58.549 59.018 -0.056 0.000 0.818 29 C CB -1.585 26.127 27.740 -0.047 0.000 1.171 29 C HN 0.354 nan 8.230 nan 0.000 0.702 30 V N 1.281 121.157 119.914 -0.063 0.000 3.345 30 V HA 0.697 4.831 4.120 0.022 0.000 0.308 30 V C 0.312 176.375 176.094 -0.052 0.000 1.168 30 V CA -0.357 61.903 62.300 -0.068 0.000 1.024 30 V CB 1.374 33.143 31.823 -0.090 0.000 1.211 30 V HN 0.587 nan 8.190 nan 0.000 0.461 31 D N -0.350 120.022 120.400 -0.047 0.000 2.466 31 D HA 0.260 4.913 4.640 0.022 0.000 0.262 31 D C 1.230 177.515 176.300 -0.025 0.000 1.177 31 D CA 0.200 54.184 54.000 -0.028 0.000 1.035 31 D CB 1.961 42.755 40.800 -0.010 0.000 1.105 31 D HN 0.526 nan 8.370 nan 0.000 0.551 32 S N -0.042 115.649 115.700 -0.014 0.000 2.368 32 S HA -0.152 4.331 4.470 0.022 0.000 0.225 32 S C 1.832 176.430 174.600 -0.003 0.000 1.030 32 S CA 1.738 59.931 58.200 -0.011 0.000 0.999 32 S CB -0.215 62.979 63.200 -0.010 0.000 0.844 32 S HN 0.498 nan 8.310 nan 0.000 0.459 33 A N 0.724 123.552 122.820 0.014 0.000 1.902 33 A HA 0.001 4.335 4.320 0.022 0.000 0.217 33 A C 2.354 179.976 177.584 0.063 0.000 1.181 33 A CA 1.771 53.835 52.037 0.044 0.000 0.623 33 A CB -1.027 18.013 19.000 0.066 0.000 0.818 33 A HN 0.452 nan 8.150 nan 0.000 0.443 34 V N -0.051 119.871 119.914 0.014 0.000 2.307 34 V HA -0.234 3.900 4.120 0.022 0.000 0.245 34 V C 2.557 178.606 176.094 -0.074 0.000 1.045 34 V CA 1.932 64.160 62.300 -0.120 0.000 1.024 34 V CB -0.683 31.000 31.823 -0.233 0.000 0.651 34 V HN 0.576 nan 8.190 nan 0.000 0.449 35 L N 0.424 121.618 121.223 -0.048 0.000 2.127 35 L HA -0.153 4.201 4.340 0.022 0.000 0.211 35 L C 2.499 179.361 176.870 -0.014 0.000 1.089 35 L CA 1.703 56.525 54.840 -0.030 0.000 0.757 35 L CB -0.652 41.390 42.059 -0.029 0.000 0.899 35 L HN 0.476 nan 8.230 nan 0.000 0.434 36 V N -3.779 116.130 119.914 -0.009 0.000 2.719 36 V HA -0.145 3.989 4.120 0.022 0.000 0.252 36 V C 1.831 177.920 176.094 -0.008 0.000 1.065 36 V CA 1.564 63.860 62.300 -0.006 0.000 1.086 36 V CB -0.400 31.420 31.823 -0.006 0.000 0.700 36 V HN 0.333 nan 8.190 nan 0.000 0.467 37 D N 0.741 121.137 120.400 -0.006 0.000 2.123 37 D HA -0.064 4.590 4.640 0.022 0.000 0.200 37 D C 2.332 178.617 176.300 -0.025 0.000 0.976 37 D CA 1.632 55.622 54.000 -0.016 0.000 0.831 37 D CB 0.095 40.906 40.800 0.018 0.000 0.974 37 D HN 0.452 nan 8.370 nan 0.000 0.469 38 V N 0.930 120.847 119.914 0.005 0.000 2.332 38 V HA -0.242 3.892 4.120 0.022 0.000 0.248 38 V C 2.640 178.799 176.094 0.108 0.000 1.055 38 V CA 1.830 64.186 62.300 0.092 0.000 1.038 38 V CB -0.490 31.391 31.823 0.096 0.000 0.651 38 V HN 0.171 nan 8.190 nan 0.000 0.450 39 S N -0.707 115.022 115.700 0.048 0.000 2.356 39 S HA -0.246 4.237 4.470 0.022 0.000 0.223 39 S C 2.060 176.679 174.600 0.031 0.000 1.032 39 S CA 1.898 60.121 58.200 0.040 0.000 1.005 39 S CB -0.186 63.023 63.200 0.015 0.000 0.867 39 S HN 0.642 nan 8.310 nan 0.000 0.449 40 K N 0.482 120.878 120.400 -0.007 0.000 2.057 40 K HA -0.008 4.325 4.320 0.022 0.000 0.207 40 K C 2.033 178.612 176.600 -0.035 0.000 1.049 40 K CA 1.699 57.964 56.287 -0.036 0.000 0.931 40 K CB -0.352 32.095 32.500 -0.089 0.000 0.714 40 K HN 0.436 nan 8.250 nan 0.000 0.440 41 I N 0.962 121.492 120.570 -0.066 0.000 2.315 41 I HA -0.256 3.928 4.170 0.022 0.000 0.248 41 I C 2.205 178.379 176.117 0.095 0.000 1.117 41 I CA 1.128 62.365 61.300 -0.106 0.000 1.404 41 I CB -0.268 37.467 38.000 -0.442 0.000 1.071 41 I HN 0.126 nan 8.210 nan 0.000 0.419 42 I N 0.376 121.078 120.570 0.219 0.000 2.226 42 I HA -0.260 3.924 4.170 0.022 0.000 0.245 42 I C 2.518 178.730 176.117 0.159 0.000 1.100 42 I CA 1.524 62.987 61.300 0.271 0.000 1.374 42 I CB -0.527 37.579 38.000 0.177 0.000 1.057 42 I HN 0.211 nan 8.210 nan 0.000 0.413 43 T N 1.273 115.887 114.554 0.101 0.000 2.788 43 T HA -0.101 4.262 4.350 0.022 0.000 0.268 43 T C 1.929 176.681 174.700 0.087 0.000 1.044 43 T CA 1.195 63.341 62.100 0.077 0.000 1.139 43 T CB -0.218 68.679 68.868 0.047 0.000 0.867 43 T HN 0.237 nan 8.240 nan 0.000 0.454 44 L N 1.181 122.459 121.223 0.091 0.000 2.072 44 L HA -0.066 4.288 4.340 0.022 0.000 0.205 44 L C 3.081 180.058 176.870 0.178 0.000 1.079 44 L CA 1.534 56.445 54.840 0.118 0.000 0.752 44 L CB -1.069 41.058 42.059 0.113 0.000 0.906 44 L HN 0.415 nan 8.230 nan 0.000 0.436 45 T N -3.496 111.169 114.554 0.186 0.000 2.915 45 T HA -0.203 4.161 4.350 0.022 0.000 0.269 45 T C 1.740 176.592 174.700 0.253 0.000 1.071 45 T CA 1.008 63.245 62.100 0.228 0.000 1.132 45 T CB -0.123 68.905 68.868 0.266 0.000 0.878 45 T HN 0.352 nan 8.240 nan 0.000 0.479 46 Q N 0.600 120.512 119.800 0.186 0.000 2.096 46 Q HA -0.009 4.344 4.340 0.022 0.000 0.197 46 Q C 2.527 178.596 176.000 0.115 0.000 0.964 46 Q CA 1.236 57.127 55.803 0.147 0.000 0.838 46 Q CB -0.006 28.795 28.738 0.104 0.000 0.906 46 Q HN 0.698 nan 8.270 nan 0.000 0.444 47 E N 0.110 120.355 120.200 0.075 0.000 2.110 47 E HA -0.193 4.171 4.350 0.022 0.000 0.193 47 E C 1.697 178.188 176.600 -0.182 0.000 0.988 47 E CA 0.841 57.207 56.400 -0.058 0.000 0.804 47 E CB -0.139 29.526 29.700 -0.058 0.000 0.745 47 E HN 0.236 nan 8.360 nan 0.000 0.458 48 F N 2.170 122.051 119.950 -0.114 0.000 2.046 48 F HA -0.220 4.321 4.527 0.024 0.000 0.297 48 F C 2.529 178.388 175.800 0.099 0.000 1.123 48 F CA 1.780 59.765 58.000 -0.024 0.000 1.199 48 F CB -0.153 38.916 39.000 0.114 0.000 0.972 48 F HN -0.197 nan 8.300 nan 0.000 0.474 49 R N 0.810 121.591 120.500 0.470 0.000 2.119 49 R HA -0.204 4.150 4.340 0.022 0.000 0.246 49 R C 2.467 178.899 176.300 0.220 0.000 1.146 49 R CA 1.658 57.974 56.100 0.360 0.000 0.962 49 R CB -0.682 29.770 30.300 0.253 0.000 0.863 49 R HN 0.190 nan 8.270 nan 0.000 0.442 50 R N -0.484 120.093 120.500 0.129 0.000 2.115 50 R HA -0.109 4.244 4.340 0.022 0.000 0.230 50 R C 1.870 178.277 176.300 0.180 0.000 1.111 50 R CA 2.018 58.191 56.100 0.121 0.000 0.976 50 R CB -0.373 29.977 30.300 0.084 0.000 0.870 50 R HN 0.608 nan 8.270 nan 0.000 0.445 51 H N -2.122 116.957 119.070 0.015 0.000 2.363 51 H HA -0.148 4.422 4.556 0.023 0.000 0.301 51 H C 1.751 177.044 175.328 -0.059 0.000 1.074 51 H CA 1.236 57.248 56.048 -0.061 0.000 1.354 51 H CB -0.074 29.605 29.762 -0.138 0.000 1.397 51 H HN 0.202 nan 8.280 nan 0.000 0.516 52 Y N 2.222 122.514 120.300 -0.013 0.000 2.165 52 Y HA -0.252 4.312 4.550 0.024 0.000 0.286 52 Y C 1.823 177.810 175.900 0.146 0.000 1.155 52 Y CA 1.606 59.758 58.100 0.088 0.000 1.164 52 Y CB -0.105 38.454 38.460 0.166 0.000 0.978 52 Y HN 0.180 nan 8.280 nan 0.000 0.513 53 D N -0.897 119.639 120.400 0.227 0.000 2.144 53 D HA -0.144 4.510 4.640 0.022 0.000 0.200 53 D C 2.269 178.572 176.300 0.004 0.000 0.978 53 D CA 1.535 55.610 54.000 0.126 0.000 0.833 53 D CB -0.332 40.550 40.800 0.138 0.000 0.961 53 D HN 0.290 nan 8.370 nan 0.000 0.470 54 S N -0.117 115.580 115.700 -0.005 0.000 2.442 54 S HA -0.060 4.423 4.470 0.022 0.000 0.236 54 S C 2.092 176.596 174.600 -0.160 0.000 1.007 54 S CA 0.352 58.517 58.200 -0.057 0.000 0.965 54 S CB 0.248 63.426 63.200 -0.036 0.000 0.773 54 S HN 0.101 nan 8.310 nan 0.000 0.504 55 V N -0.994 118.757 119.914 -0.271 0.000 3.085 55 V HA 0.218 4.351 4.120 0.022 0.000 0.245 55 V C -0.136 175.519 176.094 -0.732 0.000 1.114 55 V CA 0.554 62.533 62.300 -0.534 0.000 1.108 55 V CB -0.131 31.260 31.823 -0.721 0.000 0.798 55 V HN 0.346 nan 8.190 nan 0.000 0.471 56 Y N -0.609 119.504 120.300 -0.311 0.000 2.446 56 Y HA 0.499 5.063 4.550 0.023 0.000 0.338 56 Y C 1.228 177.036 175.900 -0.153 0.000 1.055 56 Y CA -1.001 56.920 58.100 -0.299 0.000 1.101 56 Y CB 1.346 39.450 38.460 -0.593 0.000 1.221 56 Y HN -0.225 nan 8.280 nan 0.000 0.460 57 R N 1.339 121.902 120.500 0.106 0.000 2.075 57 R HA 0.215 4.568 4.340 0.022 0.000 0.226 57 R C 0.388 176.748 176.300 0.099 0.000 1.114 57 R CA 0.851 56.993 56.100 0.071 0.000 0.972 57 R CB -0.041 30.290 30.300 0.052 0.000 0.869 57 R HN 0.779 nan 8.270 nan 0.000 0.437 58 A N 1.186 124.081 122.820 0.124 0.000 2.252 58 A HA 0.239 4.573 4.320 0.022 0.000 0.305 58 A C -0.599 177.137 177.584 0.253 0.000 1.097 58 A CA -0.562 51.559 52.037 0.140 0.000 0.849 58 A CB 0.635 19.698 19.000 0.106 0.000 1.142 58 A HN 0.493 nan 8.150 nan 0.000 0.499 59 D N -1.886 118.618 120.400 0.173 0.000 2.650 59 D HA 0.238 4.892 4.640 0.022 0.000 0.255 59 D C 0.215 176.492 176.300 -0.039 0.000 1.135 59 D CA -0.382 53.661 54.000 0.071 0.000 1.099 59 D CB -0.192 40.534 40.800 -0.124 0.000 1.273 59 D HN 0.347 nan 8.370 nan 0.000 0.628 60 Y N 0.035 120.035 120.300 -0.501 0.000 2.333 60 Y HA 0.099 4.662 4.550 0.022 0.000 0.290 60 Y C 2.549 178.248 175.900 -0.335 0.000 1.144 60 Y CA 0.395 58.133 58.100 -0.602 0.000 1.228 60 Y CB -1.664 36.174 38.460 -1.036 0.000 0.985 60 Y HN 0.583 nan 8.280 nan 0.000 0.542 61 G N 1.899 110.688 108.800 -0.018 0.000 2.853 61 G HA2 -0.350 3.623 3.960 0.022 0.000 0.234 61 G HA3 -0.350 3.623 3.960 0.022 0.000 0.234 61 G C -0.303 174.675 174.900 0.129 0.000 1.198 61 G CA 1.789 47.009 45.100 0.201 0.000 0.767 61 G HN 0.320 nan 8.290 nan 0.000 0.657 62 P HA -0.049 nan 4.420 nan 0.000 0.215 62 P C 2.094 179.420 177.300 0.044 0.000 1.157 62 P CA 2.262 65.397 63.100 0.058 0.000 0.874 62 P CB -0.306 31.421 31.700 0.044 0.000 0.790 63 A N -1.349 121.487 122.820 0.026 0.000 2.168 63 A HA -0.041 4.293 4.320 0.022 0.000 0.215 63 A C 1.825 179.419 177.584 0.016 0.000 1.152 63 A CA 0.993 53.029 52.037 -0.001 0.000 0.716 63 A CB -1.197 17.778 19.000 -0.042 0.000 0.794 63 A HN 0.176 nan 8.150 nan 0.000 0.465 64 L N -0.630 120.634 121.223 0.069 0.000 2.728 64 L HA 0.048 4.401 4.340 0.022 0.000 0.238 64 L C 1.986 178.984 176.870 0.213 0.000 1.143 64 L CA 0.318 55.240 54.840 0.138 0.000 0.937 64 L CB -0.008 42.146 42.059 0.159 0.000 1.225 64 L HN 0.495 nan 8.230 nan 0.000 0.507 65 K N -0.063 120.418 120.400 0.135 0.000 2.044 65 K HA -0.191 4.143 4.320 0.022 0.000 0.210 65 K C 0.579 177.227 176.600 0.081 0.000 1.049 65 K CA 1.829 58.184 56.287 0.113 0.000 0.927 65 K CB -0.345 32.189 32.500 0.056 0.000 0.713 65 K HN 0.164 nan 8.250 nan 0.000 0.443 66 N N 0.993 119.713 118.700 0.033 0.000 2.839 66 N HA 0.091 4.845 4.740 0.022 0.000 0.314 66 N C 0.256 175.725 175.510 -0.068 0.000 1.449 66 N CA -0.553 52.458 53.050 -0.064 0.000 1.050 66 N CB 0.222 38.666 38.487 -0.071 0.000 1.364 66 N HN 0.464 nan 8.380 nan 0.000 0.512 67 W N -0.080 121.171 121.300 -0.082 0.000 2.425 67 W HA -0.044 4.628 4.660 0.019 0.000 0.277 67 W C 0.553 177.000 176.519 -0.121 0.000 1.231 67 W CA 0.406 57.680 57.345 -0.118 0.000 1.248 67 W CB -0.306 29.091 29.460 -0.104 0.000 1.117 67 W HN 0.049 nan 8.180 nan 0.000 0.568 68 K N 0.661 120.483 120.400 -0.964 0.000 2.280 68 K HA -0.147 4.187 4.320 0.022 0.000 0.202 68 K C 2.409 178.764 176.600 -0.407 0.000 1.047 68 K CA 1.634 57.352 56.287 -0.948 0.000 0.942 68 K CB -0.239 31.659 32.500 -1.004 0.000 0.739 68 K HN 0.121 nan 8.250 nan 0.000 0.457 69 R N -0.270 120.064 120.500 -0.277 0.000 2.221 69 R HA 0.013 4.366 4.340 0.022 0.000 0.195 69 R C 0.487 176.717 176.300 -0.117 0.000 0.956 69 R CA 0.794 56.793 56.100 -0.167 0.000 1.064 69 R CB 0.529 30.744 30.300 -0.141 0.000 1.049 69 R HN 0.060 nan 8.270 nan 0.000 0.534 70 D N 0.700 121.035 120.400 -0.109 0.000 2.389 70 D HA -0.038 4.616 4.640 0.022 0.000 0.206 70 D C 1.695 177.897 176.300 -0.163 0.000 1.055 70 D CA 0.031 53.968 54.000 -0.105 0.000 0.856 70 D CB 0.405 41.152 40.800 -0.089 0.000 0.957 70 D HN 0.095 nan 8.370 nan 0.000 0.509 71 L N 1.346 122.468 121.223 -0.168 0.000 2.064 71 L HA -0.244 4.109 4.340 0.022 0.000 0.216 71 L C 2.149 178.651 176.870 -0.614 0.000 1.077 71 L CA 1.625 56.221 54.840 -0.407 0.000 0.766 71 L CB -0.545 41.397 42.059 -0.196 0.000 0.890 71 L HN -0.122 nan 8.230 nan 0.000 0.435 72 S N -1.163 114.391 115.700 -0.243 0.000 2.423 72 S HA -0.160 4.324 4.470 0.022 0.000 0.231 72 S C 1.804 176.373 174.600 -0.051 0.000 1.014 72 S CA 1.249 59.409 58.200 -0.067 0.000 0.965 72 S CB -0.173 63.076 63.200 0.082 0.000 0.785 72 S HN 0.485 nan 8.310 nan 0.000 0.495 73 K N 0.728 121.071 120.400 -0.096 0.000 2.116 73 K HA 0.084 4.418 4.320 0.022 0.000 0.203 73 K C 2.008 178.553 176.600 -0.091 0.000 1.052 73 K CA 0.550 56.807 56.287 -0.050 0.000 0.952 73 K CB -0.261 32.207 32.500 -0.053 0.000 0.729 73 K HN 0.154 nan 8.250 nan 0.000 0.446 74 L N 0.866 121.957 121.223 -0.220 0.000 2.017 74 L HA -0.097 4.257 4.340 0.022 0.000 0.208 74 L C 1.839 178.626 176.870 -0.139 0.000 1.073 74 L CA 1.686 56.382 54.840 -0.241 0.000 0.745 74 L CB -0.461 41.355 42.059 -0.406 0.000 0.894 74 L HN 0.121 nan 8.230 nan 0.000 0.432 75 F N -0.970 118.827 119.950 -0.255 0.000 2.146 75 F HA -0.217 4.322 4.527 0.021 0.000 0.298 75 F C 2.317 177.974 175.800 -0.239 0.000 1.096 75 F CA 1.069 58.779 58.000 -0.483 0.000 1.275 75 F CB -0.734 37.583 39.000 -1.137 0.000 1.008 75 F HN 0.068 nan 8.300 nan 0.000 0.480 76 T N -0.846 113.815 114.554 0.178 0.000 2.684 76 T HA -0.245 4.119 4.350 0.022 0.000 0.267 76 T C 2.169 177.013 174.700 0.240 0.000 1.036 76 T CA 1.691 64.032 62.100 0.402 0.000 1.148 76 T CB -0.489 68.549 68.868 0.282 0.000 0.863 76 T HN 0.256 nan 8.240 nan 0.000 0.436 77 S N 0.903 116.664 115.700 0.101 0.000 2.368 77 S HA -0.094 4.389 4.470 0.022 0.000 0.225 77 S C 2.056 176.651 174.600 -0.008 0.000 1.030 77 S CA 0.945 59.166 58.200 0.035 0.000 0.999 77 S CB -0.514 62.678 63.200 -0.014 0.000 0.844 77 S HN 0.295 nan 8.310 nan 0.000 0.459 78 L N 0.340 121.521 121.223 -0.071 0.000 2.079 78 L HA 0.180 4.533 4.340 0.022 0.000 0.210 78 L C 0.890 177.504 176.870 -0.427 0.000 1.081 78 L CA 1.794 56.457 54.840 -0.295 0.000 0.752 78 L CB -0.620 41.172 42.059 -0.444 0.000 0.896 78 L HN 0.456 nan 8.230 nan 0.000 0.433 79 F N -2.376 117.619 119.950 0.076 0.000 2.772 79 F HA 0.218 4.758 4.527 0.022 0.000 0.302 79 F C 1.496 177.318 175.800 0.037 0.000 1.136 79 F CA -0.104 57.922 58.000 0.043 0.000 1.322 79 F CB 0.077 39.114 39.000 0.063 0.000 0.967 79 F HN -0.168 nan 8.300 nan 0.000 0.513 80 V N 1.178 121.179 119.914 0.146 0.000 2.379 80 V HA -0.220 3.913 4.120 0.022 0.000 0.245 80 V C 2.039 178.175 176.094 0.070 0.000 1.044 80 V CA 2.747 65.108 62.300 0.101 0.000 1.036 80 V CB -0.054 31.808 31.823 0.065 0.000 0.664 80 V HN 0.451 nan 8.190 nan 0.000 0.453 81 D N -0.804 119.628 120.400 0.053 0.000 2.262 81 D HA 0.095 4.749 4.640 0.022 0.000 0.212 81 D C 0.640 176.965 176.300 0.041 0.000 0.964 81 D CA 1.166 55.190 54.000 0.038 0.000 0.875 81 D CB 0.649 41.464 40.800 0.026 0.000 0.996 81 D HN 0.416 nan 8.370 nan 0.000 0.497 82 V N -0.409 119.538 119.914 0.055 0.000 3.225 82 V HA 0.456 4.590 4.120 0.022 0.000 0.293 82 V C -2.097 174.046 176.094 0.082 0.000 1.405 82 V CA -1.158 61.171 62.300 0.048 0.000 1.038 82 V CB 2.646 34.491 31.823 0.036 0.000 1.123 82 V HN 0.180 nan 8.190 nan 0.000 0.447 83 I N 4.996 125.566 120.570 -0.001 0.000 2.436 83 I HA 0.729 4.912 4.170 0.022 0.000 0.289 83 I C -1.027 174.962 176.117 -0.213 0.000 1.010 83 I CA -0.145 61.109 61.300 -0.076 0.000 1.098 83 I CB 1.556 39.285 38.000 -0.453 0.000 1.266 83 I HN 1.028 nan 8.210 nan 0.000 0.434 84 N N 3.370 122.038 118.700 -0.052 0.000 2.972 84 N HA 0.345 5.098 4.740 0.022 0.000 0.262 84 N C -0.182 175.389 175.510 0.102 0.000 1.478 84 N CA -0.752 52.315 53.050 0.027 0.000 0.841 84 N CB 1.196 39.736 38.487 0.088 0.000 1.512 84 N HN 0.298 nan 8.380 nan 0.000 0.548 85 S N -1.134 114.677 115.700 0.186 0.000 2.353 85 S HA -0.051 4.433 4.470 0.022 0.000 0.222 85 S C 1.719 176.486 174.600 0.279 0.000 1.035 85 S CA 1.940 60.306 58.200 0.277 0.000 1.025 85 S CB -1.195 62.181 63.200 0.293 0.000 0.902 85 S HN 0.720 nan 8.310 nan 0.000 0.440 86 G N 1.226 110.179 108.800 0.255 0.000 2.440 86 G HA2 -0.226 3.748 3.960 0.022 0.000 0.218 86 G HA3 -0.226 3.748 3.960 0.022 0.000 0.218 86 G C 1.491 176.564 174.900 0.288 0.000 1.154 86 G CA 0.591 45.878 45.100 0.311 0.000 0.767 86 G HN 0.462 nan 8.290 nan 0.000 0.552 87 R N -0.254 120.353 120.500 0.179 0.000 2.115 87 R HA 0.150 4.504 4.340 0.022 0.000 0.226 87 R C 2.508 178.850 176.300 0.070 0.000 1.100 87 R CA 0.687 56.809 56.100 0.036 0.000 0.980 87 R CB -0.269 29.943 30.300 -0.147 0.000 0.875 87 R HN 0.395 nan 8.270 nan 0.000 0.445 88 I N 0.303 120.991 120.570 0.198 0.000 2.439 88 I HA -0.189 3.994 4.170 0.022 0.000 0.251 88 I C 1.985 178.257 176.117 0.258 0.000 1.139 88 I CA 0.868 62.270 61.300 0.171 0.000 1.438 88 I CB -0.045 37.831 38.000 -0.207 0.000 1.085 88 I HN -0.044 nan 8.210 nan 0.000 0.427 89 V N 0.948 120.985 119.914 0.204 0.000 2.548 89 V HA -0.113 4.020 4.120 0.022 0.000 0.249 89 V C 2.543 178.471 176.094 -0.277 0.000 1.055 89 V CA 1.894 64.286 62.300 0.153 0.000 1.065 89 V CB -1.057 30.896 31.823 0.217 0.000 0.681 89 V HN 0.542 nan 8.190 nan 0.000 0.462 90 G N -0.713 107.772 108.800 -0.524 0.000 2.422 90 G HA2 -0.275 3.699 3.960 0.022 0.000 0.218 90 G HA3 -0.275 3.699 3.960 0.022 0.000 0.218 90 G C 1.511 176.201 174.900 -0.351 0.000 1.140 90 G CA 0.749 45.304 45.100 -0.908 0.000 0.775 90 G HN 0.499 nan 8.290 nan 0.000 0.545 91 F N 0.904 120.670 119.950 -0.305 0.000 2.102 91 F HA 0.034 4.575 4.527 0.022 0.000 0.298 91 F C 2.127 177.707 175.800 -0.367 0.000 1.105 91 F CA 1.269 59.048 58.000 -0.367 0.000 1.239 91 F CB -0.203 38.587 39.000 -0.350 0.000 0.991 91 F HN 0.111 nan 8.300 nan 0.000 0.474 92 F N 0.478 120.307 119.950 -0.202 0.000 2.259 92 F HA -0.066 4.474 4.527 0.022 0.000 0.298 92 F C 2.246 178.000 175.800 -0.076 0.000 1.088 92 F CA 1.583 59.419 58.000 -0.273 0.000 1.358 92 F CB -0.767 38.041 39.000 -0.321 0.000 1.040 92 F HN 0.015 nan 8.300 nan 0.000 0.505 93 D N -0.286 120.146 120.400 0.053 0.000 2.269 93 D HA -0.102 4.551 4.640 0.022 0.000 0.208 93 D C 2.142 178.544 176.300 0.170 0.000 0.963 93 D CA 0.688 54.761 54.000 0.121 0.000 0.864 93 D CB 0.118 40.906 40.800 -0.022 0.000 0.936 93 D HN 0.045 nan 8.370 nan 0.000 0.505 94 V N -0.073 119.827 119.914 -0.022 0.000 2.323 94 V HA -0.051 4.083 4.120 0.022 0.000 0.244 94 V C 2.541 178.672 176.094 0.062 0.000 1.041 94 V CA 1.812 64.096 62.300 -0.028 0.000 1.025 94 V CB -0.924 30.823 31.823 -0.126 0.000 0.656 94 V HN 0.354 nan 8.190 nan 0.000 0.451 95 G N -0.297 108.487 108.800 -0.026 0.000 2.442 95 G HA2 -0.325 3.648 3.960 0.022 0.000 0.219 95 G HA3 -0.325 3.648 3.960 0.022 0.000 0.219 95 G C 1.716 176.671 174.900 0.091 0.000 1.141 95 G CA 1.050 46.142 45.100 -0.014 0.000 0.763 95 G HN 0.446 nan 8.290 nan 0.000 0.554 96 R N -1.068 119.570 120.500 0.229 0.000 2.115 96 R HA -0.083 4.271 4.340 0.022 0.000 0.230 96 R C 2.198 178.557 176.300 0.097 0.000 1.111 96 R CA 1.116 57.319 56.100 0.171 0.000 0.976 96 R CB -0.431 30.035 30.300 0.277 0.000 0.870 96 R HN 0.447 nan 8.270 nan 0.000 0.445 97 Y N 0.523 120.847 120.300 0.040 0.000 2.200 97 Y HA -0.175 4.389 4.550 0.022 0.000 0.290 97 Y C 1.945 177.788 175.900 -0.095 0.000 1.137 97 Y CA 1.574 59.676 58.100 0.004 0.000 1.163 97 Y CB -0.116 38.431 38.460 0.146 0.000 0.988 97 Y HN -0.153 nan 8.280 nan 0.000 0.518 98 V N -1.068 118.798 119.914 -0.081 0.000 2.343 98 V HA -0.377 3.757 4.120 0.022 0.000 0.247 98 V C 2.475 178.339 176.094 -0.384 0.000 1.051 98 V CA 1.929 64.013 62.300 -0.359 0.000 1.036 98 V CB -1.040 30.424 31.823 -0.598 0.000 0.654 98 V HN 0.609 nan 8.190 nan 0.000 0.451 99 C N -0.530 118.610 119.300 -0.267 0.000 2.457 99 C HA -0.074 4.399 4.460 0.022 0.000 0.278 99 C C 2.664 177.567 174.990 -0.145 0.000 1.309 99 C CA 0.606 59.512 59.018 -0.186 0.000 1.735 99 C CB -0.809 26.895 27.740 -0.059 0.000 1.992 99 C HN 0.610 nan 8.230 nan 0.000 0.493 100 E N 0.413 120.506 120.200 -0.178 0.000 2.076 100 E HA -0.132 4.231 4.350 0.022 0.000 0.190 100 E C 1.951 178.397 176.600 -0.256 0.000 0.979 100 E CA 1.038 57.332 56.400 -0.177 0.000 0.807 100 E CB 0.051 29.660 29.700 -0.151 0.000 0.761 100 E HN 0.545 nan 8.360 nan 0.000 0.454 101 E N -0.628 119.302 120.200 -0.450 0.000 2.206 101 E HA -0.005 4.358 4.350 0.022 0.000 0.195 101 E C 1.890 178.283 176.600 -0.345 0.000 0.935 101 E CA 0.219 56.324 56.400 -0.491 0.000 0.875 101 E CB 0.471 29.605 29.700 -0.943 0.000 0.841 101 E HN -0.044 nan 8.360 nan 0.000 0.477 102 V N 0.950 120.650 119.914 -0.357 0.000 2.256 102 V HA -0.027 4.106 4.120 0.022 0.000 0.240 102 V C 1.260 177.273 176.094 -0.135 0.000 1.036 102 V CA 0.889 63.073 62.300 -0.194 0.000 1.008 102 V CB -0.404 31.299 31.823 -0.200 0.000 0.648 102 V HN 0.096 nan 8.190 nan 0.000 0.453 103 L N 0.077 121.183 121.223 -0.195 0.000 2.475 103 L HA 0.201 4.555 4.340 0.022 0.000 0.253 103 L C 0.478 177.317 176.870 -0.053 0.000 1.198 103 L CA -0.306 54.449 54.840 -0.142 0.000 0.814 103 L CB 0.288 42.133 42.059 -0.356 0.000 1.134 103 L HN 0.344 nan 8.230 nan 0.000 0.478 104 C N 2.609 121.928 119.300 0.030 0.000 2.585 104 C HA 0.403 4.877 4.460 0.022 0.000 0.406 104 C C -2.016 173.027 174.990 0.088 0.000 1.312 104 C CA -1.386 57.662 59.018 0.050 0.000 1.924 104 C CB -0.157 27.616 27.740 0.056 0.000 2.578 104 C HN 0.451 nan 8.230 nan 0.000 0.580 105 P HA 0.444 nan 4.420 nan 0.000 0.279 105 P C 0.643 177.959 177.300 0.027 0.000 1.239 105 P CA 1.133 64.255 63.100 0.037 0.000 0.789 105 P CB 0.913 32.615 31.700 0.003 0.000 0.933 106 G N 0.611 109.424 108.800 0.021 0.000 2.213 106 G HA2 -0.192 3.781 3.960 0.022 0.000 0.236 106 G HA3 -0.192 3.781 3.960 0.022 0.000 0.236 106 G C 0.223 175.124 174.900 0.002 0.000 0.991 106 G CA 0.274 45.377 45.100 0.006 0.000 0.629 106 G HN 0.852 nan 8.290 nan 0.000 0.517 107 S N -0.700 114.995 115.700 -0.007 0.000 2.536 107 S HA 0.572 5.056 4.470 0.022 0.000 0.287 107 S C -1.002 173.524 174.600 -0.123 0.000 1.101 107 S CA -0.405 57.787 58.200 -0.013 0.000 0.950 107 S CB 1.040 64.246 63.200 0.009 0.000 1.056 107 S HN 0.712 nan 8.310 nan 0.000 0.481 108 W N 7.126 128.254 121.300 -0.287 0.000 2.228 108 W HA 0.289 4.956 4.660 0.011 0.000 0.364 108 W C 0.333 176.758 176.519 -0.157 0.000 0.917 108 W CA -0.464 56.637 57.345 -0.407 0.000 1.513 108 W CB 0.369 29.689 29.460 -0.232 0.000 1.494 108 W HN 0.892 nan 8.180 nan 0.000 0.346 109 T N -0.061 114.335 114.554 -0.265 0.000 2.793 109 T HA 0.058 4.421 4.350 0.022 0.000 0.299 109 T C 0.940 175.525 174.700 -0.191 0.000 1.038 109 T CA 0.135 62.183 62.100 -0.086 0.000 0.948 109 T CB 1.310 70.210 68.868 0.053 0.000 1.231 109 T HN 0.314 nan 8.240 nan 0.000 0.538 110 E N -0.082 120.073 120.200 -0.075 0.000 2.208 110 E HA -0.061 4.302 4.350 0.022 0.000 0.193 110 E C 1.606 178.169 176.600 -0.062 0.000 0.988 110 E CA 1.079 57.440 56.400 -0.066 0.000 0.828 110 E CB -0.444 29.244 29.700 -0.021 0.000 0.763 110 E HN 0.614 nan 8.360 nan 0.000 0.478 111 D N -1.079 119.302 120.400 -0.032 0.000 2.234 111 D HA -0.090 4.563 4.640 0.022 0.000 0.205 111 D C 1.357 177.632 176.300 -0.043 0.000 0.962 111 D CA 0.727 54.758 54.000 0.051 0.000 0.855 111 D CB -0.103 40.781 40.800 0.140 0.000 0.951 111 D HN 0.386 nan 8.370 nan 0.000 0.500 112 H N 1.156 120.000 119.070 -0.377 0.000 2.357 112 H HA 0.004 4.572 4.556 0.020 0.000 0.301 112 H C 1.930 176.896 175.328 -0.603 0.000 1.082 112 H CA 1.130 56.743 56.048 -0.725 0.000 1.342 112 H CB 0.119 28.898 29.762 -1.640 0.000 1.389 112 H HN 0.205 nan 8.280 nan 0.000 0.511 113 E N 0.187 120.160 120.200 -0.379 0.000 2.204 113 E HA -0.147 4.216 4.350 0.022 0.000 0.195 113 E C 2.083 178.739 176.600 0.092 0.000 0.990 113 E CA 0.592 56.988 56.400 -0.007 0.000 0.821 113 E CB -0.045 29.689 29.700 0.056 0.000 0.750 113 E HN 0.441 nan 8.360 nan 0.000 0.477 114 L N 0.913 122.179 121.223 0.072 0.000 2.072 114 L HA -0.093 4.260 4.340 0.022 0.000 0.205 114 L C 2.402 179.408 176.870 0.227 0.000 1.079 114 L CA 0.561 55.483 54.840 0.136 0.000 0.752 114 L CB -0.039 42.089 42.059 0.115 0.000 0.906 114 L HN 0.187 nan 8.230 nan 0.000 0.436 115 L N 0.017 121.376 121.223 0.227 0.000 2.017 115 L HA -0.293 4.061 4.340 0.022 0.000 0.208 115 L C 2.220 179.200 176.870 0.183 0.000 1.073 115 L CA 2.194 57.130 54.840 0.160 0.000 0.745 115 L CB -0.420 41.572 42.059 -0.110 0.000 0.894 115 L HN 0.450 nan 8.230 nan 0.000 0.432 116 N N 0.033 118.856 118.700 0.206 0.000 2.043 116 N HA -0.252 4.502 4.740 0.022 0.000 0.193 116 N C 1.490 177.179 175.510 0.299 0.000 1.037 116 N CA 2.097 55.325 53.050 0.296 0.000 0.851 116 N CB -0.054 38.697 38.487 0.441 0.000 1.027 116 N HN 0.288 nan 8.380 nan 0.000 0.422 117 D N -0.212 120.361 120.400 0.289 0.000 2.123 117 D HA -0.178 4.475 4.640 0.022 0.000 0.196 117 D C 2.056 178.588 176.300 0.388 0.000 0.992 117 D CA 0.903 55.108 54.000 0.342 0.000 0.833 117 D CB -0.882 40.038 40.800 0.200 0.000 0.954 117 D HN 0.405 nan 8.370 nan 0.000 0.455 118 C N 0.705 120.182 119.300 0.295 0.000 2.413 118 C HA -0.128 4.346 4.460 0.022 0.000 0.277 118 C C 2.858 178.127 174.990 0.465 0.000 1.228 118 C CA 0.723 59.944 59.018 0.339 0.000 1.731 118 C CB -1.053 26.876 27.740 0.315 0.000 2.042 118 C HN 0.285 nan 8.230 nan 0.000 0.468 119 M N -0.101 119.732 119.600 0.387 0.000 2.159 119 M HA -0.126 4.367 4.480 0.022 0.000 0.263 119 M C 2.137 178.705 176.300 0.447 0.000 1.063 119 M CA 2.208 57.723 55.300 0.359 0.000 1.110 119 M CB -0.730 31.885 32.600 0.026 0.000 1.374 119 M HN 0.470 nan 8.290 nan 0.000 0.411 120 T N -1.141 113.627 114.554 0.356 0.000 2.777 120 T HA -0.148 4.216 4.350 0.022 0.000 0.266 120 T C 1.490 176.344 174.700 0.256 0.000 1.040 120 T CA 1.448 63.714 62.100 0.278 0.000 1.141 120 T CB -0.377 68.616 68.868 0.209 0.000 0.868 120 T HN 0.410 nan 8.240 nan 0.000 0.444 121 H N -0.337 118.882 119.070 0.249 0.000 2.357 121 H HA 0.129 4.698 4.556 0.021 0.000 0.301 121 H C 1.782 177.213 175.328 0.171 0.000 1.082 121 H CA 1.208 57.372 56.048 0.193 0.000 1.342 121 H CB -0.395 29.475 29.762 0.181 0.000 1.389 121 H HN 0.297 nan 8.280 nan 0.000 0.511 122 F N -0.101 120.008 119.950 0.266 0.000 2.113 122 F HA -0.189 4.351 4.527 0.021 0.000 0.297 122 F C 2.213 177.955 175.800 -0.098 0.000 1.103 122 F CA 1.098 59.169 58.000 0.120 0.000 1.248 122 F CB -0.490 38.649 39.000 0.231 0.000 0.999 122 F HN 0.135 nan 8.300 nan 0.000 0.475 123 F N 0.613 120.541 119.950 -0.036 0.000 2.120 123 F HA -0.256 4.285 4.527 0.023 0.000 0.300 123 F C 2.023 177.620 175.800 -0.338 0.000 1.095 123 F CA 2.016 59.818 58.000 -0.330 0.000 1.249 123 F CB -0.399 38.518 39.000 -0.138 0.000 0.995 123 F HN -0.033 nan 8.300 nan 0.000 0.480 124 I N -0.110 120.506 120.570 0.077 0.000 2.277 124 I HA -0.205 3.978 4.170 0.022 0.000 0.243 124 I C 2.206 178.206 176.117 -0.195 0.000 1.094 124 I CA 1.210 62.491 61.300 -0.032 0.000 1.393 124 I CB -0.513 37.524 38.000 0.062 0.000 1.078 124 I HN 0.089 nan 8.210 nan 0.000 0.417 125 E N 0.865 120.944 120.200 -0.202 0.000 2.171 125 E HA -0.203 4.161 4.350 0.022 0.000 0.197 125 E C 1.135 177.510 176.600 -0.375 0.000 0.997 125 E CA 1.036 57.290 56.400 -0.244 0.000 0.810 125 E CB -0.053 29.512 29.700 -0.225 0.000 0.738 125 E HN 0.474 nan 8.360 nan 0.000 0.467 126 N N 0.797 119.153 118.700 -0.573 0.000 2.251 126 N HA 0.027 4.781 4.740 0.022 0.000 0.217 126 N C -0.618 174.552 175.510 -0.567 0.000 1.124 126 N CA -0.004 52.664 53.050 -0.636 0.000 0.843 126 N CB 0.469 38.375 38.487 -0.968 0.000 1.024 126 N HN 0.115 nan 8.380 nan 0.000 0.501 127 N N 1.088 119.492 118.700 -0.494 0.000 2.716 127 N HA -0.182 4.572 4.740 0.022 0.000 0.250 127 N C 0.674 175.829 175.510 -0.592 0.000 1.033 127 N CA 0.224 53.000 53.050 -0.457 0.000 0.727 127 N CB -1.055 37.257 38.487 -0.291 0.000 0.950 127 N HN 0.230 nan 8.380 nan 0.000 0.541 128 L N 0.479 121.102 121.223 -1.000 0.000 2.362 128 L HA -0.027 4.326 4.340 0.022 0.000 0.219 128 L C 2.553 178.807 176.870 -1.027 0.000 1.134 128 L CA 1.259 55.390 54.840 -1.183 0.000 0.807 128 L CB -0.408 40.547 42.059 -1.841 0.000 0.927 128 L HN 0.488 nan 8.230 nan 0.000 0.447 129 M N -2.443 116.505 119.600 -1.086 0.000 2.549 129 M HA -0.060 4.433 4.480 0.022 0.000 0.260 129 M C 0.987 177.074 176.300 -0.355 0.000 1.076 129 M CA 1.385 56.191 55.300 -0.824 0.000 1.090 129 M CB -1.000 30.840 32.600 -1.267 0.000 1.418 129 M HN 0.278 nan 8.290 nan 0.000 0.486 130 N N 0.819 119.311 118.700 -0.346 0.000 2.424 130 N HA -0.034 4.719 4.740 0.022 0.000 0.178 130 N C -0.195 175.083 175.510 -0.387 0.000 1.060 130 N CA 0.647 53.493 53.050 -0.339 0.000 0.901 130 N CB -0.138 38.078 38.487 -0.451 0.000 0.979 130 N HN 0.672 nan 8.380 nan 0.000 0.451 131 H N -1.177 117.826 119.070 -0.112 0.000 2.476 131 H HA 0.251 4.820 4.556 0.022 0.000 0.256 131 H C -0.313 175.137 175.328 0.203 0.000 1.321 131 H CA -0.320 55.727 56.048 -0.001 0.000 1.056 131 H CB -0.133 29.589 29.762 -0.066 0.000 1.643 131 H HN 0.016 nan 8.280 nan 0.000 0.541 132 F N -0.100 119.883 119.950 0.055 0.000 2.925 132 F HA 0.281 4.822 4.527 0.022 0.000 0.359 132 F C -1.448 174.427 175.800 0.125 0.000 1.038 132 F CA -1.445 56.621 58.000 0.110 0.000 1.130 132 F CB 0.174 39.259 39.000 0.141 0.000 1.093 132 F HN 0.116 nan 8.300 nan 0.000 0.561 133 P HA -0.188 nan 4.420 nan 0.000 0.220 133 P C 0.971 178.234 177.300 -0.063 0.000 1.142 133 P CA 1.064 64.180 63.100 0.025 0.000 0.801 133 P CB 0.184 31.912 31.700 0.047 0.000 0.764 134 L N 0.000 121.200 121.223 -0.038 0.000 2.949 134 L HA 0.000 4.354 4.340 0.022 0.000 0.249 134 L CA 0.000 54.820 54.840 -0.034 0.000 0.813 134 L CB 0.000 41.973 42.059 -0.143 0.000 0.961 134 L HN 0.000 nan 8.230 nan 0.000 0.502