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 1ztd_1_B DATA FIRST_RESID 1 DATA SEQUENCE SEIDKGLAKF GDSLINFLYS LALTEFLGKP TGDRVPNASL AIALELTGLS DATA SEQUENCE KNLRRVDKHA KGDYAEALIA KAWLMGLISE REAVEIIKKN LYPEVLDFSK DATA SEQUENCE KKEAIGRALA PLLVIISERL YSSQV 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.797 174.600 0.329 0.000 1.055 1 S CA 0.000 58.401 58.200 0.336 0.000 1.107 1 S CB 0.000 63.295 63.200 0.159 0.000 0.593 2 E N 2.184 122.501 120.200 0.196 0.000 2.415 2 E HA 0.314 4.667 4.350 0.005 0.000 0.262 2 E C -0.528 176.190 176.600 0.197 0.000 1.038 2 E CA -0.031 56.458 56.400 0.148 0.000 0.921 2 E CB 0.495 30.245 29.700 0.083 0.000 0.950 2 E HN 0.380 nan 8.360 nan 0.000 0.438 3 I N 2.205 122.875 120.570 0.166 0.000 2.557 3 I HA 0.121 4.294 4.170 0.005 0.000 0.277 3 I C -0.496 175.682 176.117 0.102 0.000 1.106 3 I CA -0.671 60.733 61.300 0.173 0.000 1.180 3 I CB 0.516 38.633 38.000 0.195 0.000 1.392 3 I HN 0.592 nan 8.210 nan 0.000 0.506 4 D N 3.418 123.865 120.400 0.078 0.000 2.339 4 D HA 0.026 4.669 4.640 0.005 0.000 0.256 4 D C 1.319 177.655 176.300 0.061 0.000 1.214 4 D CA -0.117 53.918 54.000 0.059 0.000 0.877 4 D CB 1.155 41.983 40.800 0.046 0.000 1.111 4 D HN 0.184 nan 8.370 nan 0.000 0.478 5 K N 3.034 123.469 120.400 0.057 0.000 2.147 5 K HA -0.045 4.278 4.320 0.005 0.000 0.205 5 K C 1.905 178.541 176.600 0.060 0.000 1.049 5 K CA 1.669 57.990 56.287 0.056 0.000 0.936 5 K CB -0.530 31.999 32.500 0.048 0.000 0.722 5 K HN 0.563 nan 8.250 nan 0.000 0.446 6 G N 0.689 109.523 108.800 0.057 0.000 2.421 6 G HA2 -0.238 3.726 3.960 0.005 0.000 0.216 6 G HA3 -0.238 3.726 3.960 0.005 0.000 0.216 6 G C 1.399 176.359 174.900 0.100 0.000 1.171 6 G CA 0.949 46.088 45.100 0.066 0.000 0.775 6 G HN 0.344 nan 8.290 nan 0.000 0.543 7 L N 1.228 122.505 121.223 0.091 0.000 2.141 7 L HA 0.238 4.581 4.340 0.005 0.000 0.209 7 L C 3.019 179.976 176.870 0.145 0.000 1.094 7 L CA 1.883 56.800 54.840 0.128 0.000 0.763 7 L CB -0.571 41.537 42.059 0.082 0.000 0.908 7 L HN 0.232 nan 8.230 nan 0.000 0.437 8 A N -0.560 122.315 122.820 0.091 0.000 1.898 8 A HA -0.210 4.113 4.320 0.005 0.000 0.216 8 A C 2.300 179.918 177.584 0.057 0.000 1.181 8 A CA 1.813 53.888 52.037 0.064 0.000 0.620 8 A CB -0.443 18.590 19.000 0.055 0.000 0.819 8 A HN 0.485 nan 8.150 nan 0.000 0.442 9 K N -1.487 118.957 120.400 0.074 0.000 2.097 9 K HA -0.112 4.211 4.320 0.005 0.000 0.206 9 K C 1.798 178.436 176.600 0.063 0.000 1.049 9 K CA 1.580 57.901 56.287 0.057 0.000 0.933 9 K CB -0.341 32.199 32.500 0.067 0.000 0.717 9 K HN 0.550 nan 8.250 nan 0.000 0.442 10 F N 1.368 121.316 119.950 -0.003 0.000 2.146 10 F HA -0.091 4.439 4.527 0.004 0.000 0.298 10 F C 2.132 177.913 175.800 -0.033 0.000 1.096 10 F CA 1.593 59.587 58.000 -0.011 0.000 1.275 10 F CB -0.437 38.571 39.000 0.014 0.000 1.008 10 F HN 0.000 nan 8.300 nan 0.000 0.480 11 G N -0.340 108.416 108.800 -0.073 0.000 2.432 11 G HA2 -0.325 3.638 3.960 0.005 0.000 0.219 11 G HA3 -0.325 3.638 3.960 0.005 0.000 0.219 11 G C 1.394 176.172 174.900 -0.204 0.000 1.135 11 G CA 1.041 46.043 45.100 -0.163 0.000 0.767 11 G HN 0.400 nan 8.290 nan 0.000 0.550 12 D N 1.081 121.399 120.400 -0.137 0.000 2.097 12 D HA -0.158 4.485 4.640 0.005 0.000 0.195 12 D C 2.887 179.091 176.300 -0.159 0.000 0.989 12 D CA 1.725 55.657 54.000 -0.113 0.000 0.827 12 D CB -0.367 40.394 40.800 -0.065 0.000 0.966 12 D HN 0.365 nan 8.370 nan 0.000 0.456 13 S N -0.136 115.428 115.700 -0.226 0.000 2.368 13 S HA -0.166 4.307 4.470 0.005 0.000 0.225 13 S C 2.176 176.595 174.600 -0.302 0.000 1.030 13 S CA 1.116 59.171 58.200 -0.242 0.000 0.999 13 S CB -0.667 62.375 63.200 -0.263 0.000 0.844 13 S HN 0.297 nan 8.310 nan 0.000 0.459 14 L N 0.948 121.860 121.223 -0.518 0.000 2.027 14 L HA 0.175 4.518 4.340 0.005 0.000 0.206 14 L C 2.260 178.989 176.870 -0.236 0.000 1.074 14 L CA 1.598 56.139 54.840 -0.499 0.000 0.745 14 L CB -0.868 40.725 42.059 -0.775 0.000 0.898 14 L HN 0.368 nan 8.230 nan 0.000 0.433 15 I N 0.158 120.613 120.570 -0.192 0.000 2.394 15 I HA -0.232 3.941 4.170 0.005 0.000 0.251 15 I C 2.035 178.139 176.117 -0.022 0.000 1.136 15 I CA 1.222 62.465 61.300 -0.095 0.000 1.425 15 I CB -0.664 37.286 38.000 -0.082 0.000 1.079 15 I HN 0.378 nan 8.210 nan 0.000 0.425 16 N N -0.101 118.586 118.700 -0.022 0.000 2.188 16 N HA -0.211 4.533 4.740 0.005 0.000 0.184 16 N C 1.877 177.460 175.510 0.121 0.000 1.018 16 N CA 1.474 54.554 53.050 0.049 0.000 0.858 16 N CB -0.589 37.909 38.487 0.018 0.000 0.989 16 N HN 0.518 nan 8.380 nan 0.000 0.426 17 F N 1.378 121.278 119.950 -0.084 0.000 2.084 17 F HA -0.061 4.468 4.527 0.004 0.000 0.296 17 F C 1.967 177.731 175.800 -0.061 0.000 1.111 17 F CA 0.865 58.816 58.000 -0.082 0.000 1.224 17 F CB -0.074 38.841 39.000 -0.142 0.000 0.991 17 F HN -0.075 nan 8.300 nan 0.000 0.471 18 L N -0.632 120.434 121.223 -0.262 0.000 2.042 18 L HA -0.267 4.077 4.340 0.005 0.000 0.210 18 L C 2.358 179.105 176.870 -0.204 0.000 1.076 18 L CA 1.660 56.301 54.840 -0.331 0.000 0.749 18 L CB -1.061 40.895 42.059 -0.172 0.000 0.893 18 L HN 0.281 nan 8.230 nan 0.000 0.432 19 Y N 0.338 120.536 120.300 -0.171 0.000 2.242 19 Y HA -0.213 4.340 4.550 0.006 0.000 0.291 19 Y C 2.711 178.543 175.900 -0.113 0.000 1.137 19 Y CA 1.582 59.608 58.100 -0.124 0.000 1.181 19 Y CB -0.061 38.347 38.460 -0.086 0.000 0.989 19 Y HN 0.054 nan 8.280 nan 0.000 0.527 20 S N 0.111 115.753 115.700 -0.097 0.000 2.428 20 S HA -0.092 4.381 4.470 0.005 0.000 0.230 20 S C 1.966 176.447 174.600 -0.198 0.000 1.014 20 S CA 1.145 59.275 58.200 -0.117 0.000 0.957 20 S CB -0.330 62.892 63.200 0.036 0.000 0.784 20 S HN 0.425 nan 8.310 nan 0.000 0.499 21 L N 0.992 122.037 121.223 -0.296 0.000 2.072 21 L HA -0.065 4.278 4.340 0.005 0.000 0.205 21 L C 2.773 179.506 176.870 -0.227 0.000 1.079 21 L CA 1.172 55.838 54.840 -0.290 0.000 0.752 21 L CB -0.619 41.168 42.059 -0.452 0.000 0.906 21 L HN 0.311 nan 8.230 nan 0.000 0.436 22 A N -0.133 122.522 122.820 -0.275 0.000 1.877 22 A HA -0.223 4.101 4.320 0.005 0.000 0.216 22 A C 2.191 179.637 177.584 -0.230 0.000 1.186 22 A CA 1.566 53.457 52.037 -0.243 0.000 0.620 22 A CB -0.740 18.088 19.000 -0.287 0.000 0.822 22 A HN 0.305 nan 8.150 nan 0.000 0.443 23 L N -0.244 120.751 121.223 -0.381 0.000 2.083 23 L HA -0.119 4.224 4.340 0.005 0.000 0.209 23 L C 2.471 179.311 176.870 -0.050 0.000 1.083 23 L CA 2.606 57.290 54.840 -0.259 0.000 0.752 23 L CB -0.858 40.975 42.059 -0.377 0.000 0.899 23 L HN 0.376 nan 8.230 nan 0.000 0.433 24 T N -0.754 113.751 114.554 -0.082 0.000 2.746 24 T HA -0.169 4.184 4.350 0.005 0.000 0.267 24 T C 1.701 176.388 174.700 -0.022 0.000 1.039 24 T CA 1.759 63.837 62.100 -0.038 0.000 1.142 24 T CB -0.117 68.723 68.868 -0.047 0.000 0.866 24 T HN 0.460 nan 8.240 nan 0.000 0.444 25 E N -0.063 120.121 120.200 -0.026 0.000 2.152 25 E HA 0.006 4.360 4.350 0.005 0.000 0.192 25 E C 1.760 178.366 176.600 0.010 0.000 0.983 25 E CA 0.528 56.918 56.400 -0.017 0.000 0.818 25 E CB -0.176 29.508 29.700 -0.027 0.000 0.758 25 E HN 0.505 nan 8.360 nan 0.000 0.467 26 F N 0.875 120.758 119.950 -0.113 0.000 2.234 26 F HA -0.091 4.439 4.527 0.005 0.000 0.299 26 F C 1.654 177.408 175.800 -0.077 0.000 1.087 26 F CA 1.097 59.034 58.000 -0.104 0.000 1.340 26 F CB 0.235 39.156 39.000 -0.133 0.000 1.031 26 F HN -0.081 nan 8.300 nan 0.000 0.500 27 L N -0.566 120.629 121.223 -0.046 0.000 2.529 27 L HA 0.268 4.611 4.340 0.005 0.000 0.223 27 L C 1.754 178.560 176.870 -0.107 0.000 1.113 27 L CA 0.631 55.404 54.840 -0.111 0.000 0.861 27 L CB -0.574 41.494 42.059 0.016 0.000 1.012 27 L HN 0.361 nan 8.230 nan 0.000 0.461 28 G N 1.645 110.395 108.800 -0.084 0.000 2.143 28 G HA2 -0.294 3.669 3.960 0.005 0.000 0.248 28 G HA3 -0.294 3.669 3.960 0.005 0.000 0.248 28 G C 0.148 175.023 174.900 -0.041 0.000 0.991 28 G CA 0.771 45.831 45.100 -0.067 0.000 0.689 28 G HN 0.519 nan 8.290 nan 0.000 0.522 29 K N -1.117 119.266 120.400 -0.028 0.000 2.568 29 K HA 0.645 4.969 4.320 0.005 0.000 0.273 29 K C -3.313 173.283 176.600 -0.006 0.000 0.951 29 K CA -2.125 54.153 56.287 -0.015 0.000 0.854 29 K CB 2.472 34.964 32.500 -0.012 0.000 1.424 29 K HN -0.042 nan 8.250 nan 0.000 0.427 30 P HA 0.006 nan 4.420 nan 0.000 0.266 30 P C -0.711 176.597 177.300 0.012 0.000 1.215 30 P CA 0.420 63.524 63.100 0.007 0.000 0.763 30 P CB 1.099 32.806 31.700 0.012 0.000 0.806 31 T N 1.160 115.722 114.554 0.013 0.000 2.661 31 T HA 0.718 5.071 4.350 0.005 0.000 0.305 31 T C -1.105 173.611 174.700 0.026 0.000 1.441 31 T CA -0.176 61.938 62.100 0.023 0.000 0.999 31 T CB 1.324 70.208 68.868 0.026 0.000 1.650 31 T HN 0.533 nan 8.240 nan 0.000 0.489 32 G N 0.530 109.357 108.800 0.044 0.000 2.559 32 G HA2 0.588 4.551 3.960 0.005 0.000 0.291 32 G HA3 0.588 4.551 3.960 0.005 0.000 0.291 32 G C -2.188 172.776 174.900 0.106 0.000 1.424 32 G CA -0.179 44.961 45.100 0.066 0.000 0.786 32 G HN 0.811 nan 8.290 nan 0.000 0.485 33 D N -1.332 119.162 120.400 0.156 0.000 2.725 33 D HA 0.454 5.097 4.640 0.005 0.000 0.292 33 D C -0.986 175.389 176.300 0.124 0.000 1.288 33 D CA -0.582 53.512 54.000 0.157 0.000 0.784 33 D CB 1.730 42.676 40.800 0.244 0.000 1.308 33 D HN 0.436 nan 8.370 nan 0.000 0.429 34 R N 0.639 121.164 120.500 0.042 0.000 2.494 34 R HA 0.571 4.914 4.340 0.005 0.000 0.305 34 R C -0.700 175.540 176.300 -0.100 0.000 0.959 34 R CA -0.975 55.116 56.100 -0.014 0.000 0.864 34 R CB 2.071 32.364 30.300 -0.012 0.000 1.159 34 R HN 0.120 nan 8.270 nan 0.000 0.446 35 V N 5.956 125.771 119.914 -0.164 0.000 2.421 35 V HA 0.098 4.222 4.120 0.005 0.000 0.271 35 V C -1.517 174.492 176.094 -0.142 0.000 1.031 35 V CA -1.207 60.945 62.300 -0.247 0.000 1.032 35 V CB 0.302 31.962 31.823 -0.271 0.000 1.009 35 V HN 0.654 nan 8.190 nan 0.000 0.477 36 P HA 0.073 nan 4.420 nan 0.000 0.269 36 P C 0.639 177.900 177.300 -0.064 0.000 1.209 36 P CA -0.071 62.985 63.100 -0.074 0.000 0.776 36 P CB 0.849 32.514 31.700 -0.058 0.000 0.876 37 N N 2.410 121.085 118.700 -0.042 0.000 2.149 37 N HA -0.211 4.532 4.740 0.005 0.000 0.188 37 N C 1.789 177.285 175.510 -0.023 0.000 1.019 37 N CA 1.964 54.998 53.050 -0.027 0.000 0.857 37 N CB -0.579 37.898 38.487 -0.017 0.000 0.997 37 N HN 0.465 nan 8.380 nan 0.000 0.426 38 A N -0.614 122.190 122.820 -0.027 0.000 1.972 38 A HA -0.093 4.230 4.320 0.005 0.000 0.219 38 A C 2.325 179.892 177.584 -0.028 0.000 1.169 38 A CA 1.839 53.863 52.037 -0.022 0.000 0.635 38 A CB -0.756 18.231 19.000 -0.022 0.000 0.810 38 A HN 0.383 nan 8.150 nan 0.000 0.446 39 S N -0.186 115.486 115.700 -0.047 0.000 2.383 39 S HA -0.060 4.413 4.470 0.005 0.000 0.227 39 S C 1.775 176.349 174.600 -0.044 0.000 1.026 39 S CA 1.361 59.526 58.200 -0.058 0.000 0.981 39 S CB -0.398 62.741 63.200 -0.102 0.000 0.818 39 S HN 0.512 nan 8.310 nan 0.000 0.472 40 L N 1.105 122.304 121.223 -0.040 0.000 2.093 40 L HA -0.080 4.263 4.340 0.005 0.000 0.208 40 L C 2.727 179.604 176.870 0.012 0.000 1.085 40 L CA 1.111 55.941 54.840 -0.017 0.000 0.755 40 L CB -0.598 41.453 42.059 -0.014 0.000 0.904 40 L HN 0.313 nan 8.230 nan 0.000 0.435 41 A N 0.194 123.022 122.820 0.013 0.000 1.898 41 A HA -0.158 4.165 4.320 0.005 0.000 0.216 41 A C 2.234 179.829 177.584 0.018 0.000 1.181 41 A CA 1.402 53.455 52.037 0.027 0.000 0.620 41 A CB -0.617 18.397 19.000 0.024 0.000 0.819 41 A HN 0.331 nan 8.150 nan 0.000 0.442 42 I N -0.240 120.332 120.570 0.003 0.000 2.226 42 I HA -0.297 3.876 4.170 0.005 0.000 0.245 42 I C 2.994 179.112 176.117 0.002 0.000 1.100 42 I CA 1.039 62.338 61.300 -0.003 0.000 1.374 42 I CB -0.349 37.642 38.000 -0.014 0.000 1.057 42 I HN 0.375 nan 8.210 nan 0.000 0.413 43 A N 0.681 123.502 122.820 0.002 0.000 1.883 43 A HA -0.243 4.081 4.320 0.005 0.000 0.217 43 A C 2.260 179.857 177.584 0.022 0.000 1.186 43 A CA 1.634 53.676 52.037 0.009 0.000 0.624 43 A CB -0.905 18.098 19.000 0.006 0.000 0.822 43 A HN 0.368 nan 8.150 nan 0.000 0.444 44 L N 0.820 122.066 121.223 0.038 0.000 2.042 44 L HA -0.220 4.123 4.340 0.005 0.000 0.210 44 L C 2.612 179.504 176.870 0.036 0.000 1.076 44 L CA 2.752 57.628 54.840 0.060 0.000 0.749 44 L CB -0.599 41.516 42.059 0.095 0.000 0.893 44 L HN 0.704 nan 8.230 nan 0.000 0.432 45 E N -1.156 119.057 120.200 0.022 0.000 2.208 45 E HA -0.201 4.152 4.350 0.005 0.000 0.193 45 E C 2.242 178.844 176.600 0.004 0.000 0.988 45 E CA 1.051 57.457 56.400 0.009 0.000 0.828 45 E CB -0.609 29.093 29.700 0.004 0.000 0.763 45 E HN 0.539 nan 8.360 nan 0.000 0.478 46 L N 1.901 123.127 121.223 0.005 0.000 2.046 46 L HA -0.141 4.202 4.340 0.005 0.000 0.208 46 L C 2.942 179.813 176.870 0.002 0.000 1.077 46 L CA 1.954 56.794 54.840 0.000 0.000 0.747 46 L CB -0.722 41.337 42.059 -0.000 0.000 0.896 46 L HN 0.368 nan 8.230 nan 0.000 0.432 47 T N -3.716 110.843 114.554 0.007 0.000 2.995 47 T HA 0.038 4.391 4.350 0.005 0.000 0.269 47 T C 1.531 176.230 174.700 -0.002 0.000 1.091 47 T CA 0.746 62.849 62.100 0.004 0.000 1.128 47 T CB 0.065 68.940 68.868 0.012 0.000 0.891 47 T HN 0.517 nan 8.240 nan 0.000 0.492 48 G N 1.011 109.811 108.800 0.001 0.000 2.176 48 G HA2 -0.239 3.724 3.960 0.005 0.000 0.253 48 G HA3 -0.239 3.724 3.960 0.005 0.000 0.253 48 G C 0.696 175.594 174.900 -0.004 0.000 0.979 48 G CA 0.310 45.407 45.100 -0.005 0.000 0.641 48 G HN 0.553 nan 8.290 nan 0.000 0.530 49 L N 1.597 122.827 121.223 0.012 0.000 2.376 49 L HA 0.020 4.364 4.340 0.005 0.000 0.219 49 L C 2.820 179.697 176.870 0.013 0.000 1.133 49 L CA 1.528 56.386 54.840 0.031 0.000 0.816 49 L CB -0.288 41.823 42.059 0.085 0.000 0.933 49 L HN 0.496 nan 8.230 nan 0.000 0.449 50 S N -1.222 114.476 115.700 -0.004 0.000 2.595 50 S HA -0.111 4.363 4.470 0.005 0.000 0.235 50 S C 1.676 176.238 174.600 -0.063 0.000 0.974 50 S CA 0.477 58.650 58.200 -0.046 0.000 0.942 50 S CB -0.170 63.017 63.200 -0.023 0.000 0.766 50 S HN 0.223 nan 8.310 nan 0.000 0.536 51 K N 2.079 122.454 120.400 -0.042 0.000 2.296 51 K HA 0.205 4.528 4.320 0.005 0.000 0.200 51 K C 1.825 178.397 176.600 -0.047 0.000 1.048 51 K CA 0.491 56.755 56.287 -0.037 0.000 0.966 51 K CB -0.230 32.258 32.500 -0.020 0.000 0.754 51 K HN 0.383 nan 8.250 nan 0.000 0.466 52 N N 0.477 119.140 118.700 -0.060 0.000 2.062 52 N HA -0.094 4.649 4.740 0.005 0.000 0.191 52 N C 0.856 176.299 175.510 -0.112 0.000 1.042 52 N CA 0.789 53.803 53.050 -0.060 0.000 0.845 52 N CB -0.342 38.122 38.487 -0.038 0.000 1.024 52 N HN 0.093 nan 8.380 nan 0.000 0.424 53 L N 1.129 122.223 121.223 -0.216 0.000 2.394 53 L HA 0.053 4.396 4.340 0.005 0.000 0.229 53 L C 1.167 177.966 176.870 -0.118 0.000 1.225 53 L CA 0.083 54.798 54.840 -0.208 0.000 0.829 53 L CB 0.082 41.961 42.059 -0.300 0.000 1.195 53 L HN 0.075 nan 8.230 nan 0.000 0.548 54 R N -0.687 119.754 120.500 -0.099 0.000 2.700 54 R HA 0.271 4.615 4.340 0.005 0.000 0.253 54 R C 0.813 177.068 176.300 -0.075 0.000 1.091 54 R CA -0.926 55.130 56.100 -0.072 0.000 1.104 54 R CB 0.729 30.994 30.300 -0.059 0.000 1.202 54 R HN 0.295 nan 8.270 nan 0.000 0.532 55 R N 0.760 121.221 120.500 -0.066 0.000 2.148 55 R HA -0.098 4.245 4.340 0.005 0.000 0.227 55 R C 1.698 177.937 176.300 -0.102 0.000 1.103 55 R CA 1.681 57.740 56.100 -0.069 0.000 0.983 55 R CB -0.554 29.712 30.300 -0.055 0.000 0.874 55 R HN 0.589 nan 8.270 nan 0.000 0.451 56 V N -2.549 117.302 119.914 -0.105 0.000 2.788 56 V HA 0.048 4.172 4.120 0.005 0.000 0.251 56 V C 0.563 176.566 176.094 -0.152 0.000 1.068 56 V CA 1.459 63.673 62.300 -0.143 0.000 1.090 56 V CB -0.309 31.454 31.823 -0.099 0.000 0.710 56 V HN 0.021 nan 8.190 nan 0.000 0.467 57 D N 0.677 121.016 120.400 -0.102 0.000 2.344 57 D HA 0.061 4.704 4.640 0.005 0.000 0.242 57 D C 1.649 177.915 176.300 -0.057 0.000 1.159 57 D CA 0.456 54.413 54.000 -0.073 0.000 0.859 57 D CB 0.339 41.092 40.800 -0.079 0.000 0.925 57 D HN 0.592 nan 8.370 nan 0.000 0.510 58 K N -0.054 120.300 120.400 -0.076 0.000 2.116 58 K HA -0.073 4.251 4.320 0.005 0.000 0.203 58 K C 1.287 177.955 176.600 0.114 0.000 1.052 58 K CA 0.789 57.072 56.287 -0.007 0.000 0.952 58 K CB 0.055 32.546 32.500 -0.016 0.000 0.729 58 K HN 0.307 nan 8.250 nan 0.000 0.446 59 H N -1.292 117.777 119.070 -0.002 0.000 2.567 59 H HA 0.031 4.591 4.556 0.005 0.000 0.276 59 H C 0.844 176.182 175.328 0.016 0.000 1.016 59 H CA 0.245 56.296 56.048 0.006 0.000 1.186 59 H CB 0.369 30.135 29.762 0.006 0.000 1.351 59 H HN 0.264 nan 8.280 nan 0.000 0.605 60 A N 0.271 123.171 122.820 0.133 0.000 2.538 60 A HA 0.104 4.427 4.320 0.005 0.000 0.269 60 A C 1.661 179.314 177.584 0.116 0.000 1.231 60 A CA -0.387 51.715 52.037 0.109 0.000 0.948 60 A CB 0.205 19.262 19.000 0.095 0.000 1.110 60 A HN 0.163 nan 8.150 nan 0.000 0.529 61 K N 0.026 120.481 120.400 0.091 0.000 2.032 61 K HA -0.139 4.184 4.320 0.005 0.000 0.209 61 K C 2.132 178.811 176.600 0.132 0.000 1.048 61 K CA 1.542 57.887 56.287 0.098 0.000 0.927 61 K CB -0.267 32.268 32.500 0.058 0.000 0.712 61 K HN 0.455 nan 8.250 nan 0.000 0.441 62 G N 1.713 110.566 108.800 0.087 0.000 2.446 62 G HA2 -0.272 3.691 3.960 0.005 0.000 0.217 62 G HA3 -0.272 3.691 3.960 0.005 0.000 0.217 62 G C 1.034 175.978 174.900 0.074 0.000 1.168 62 G CA 1.192 46.330 45.100 0.063 0.000 0.771 62 G HN 0.205 nan 8.290 nan 0.000 0.551 63 D N -0.750 119.703 120.400 0.089 0.000 2.144 63 D HA -0.101 4.543 4.640 0.005 0.000 0.199 63 D C 1.907 178.275 176.300 0.113 0.000 0.984 63 D CA 0.652 54.704 54.000 0.086 0.000 0.834 63 D CB -0.305 40.547 40.800 0.087 0.000 0.955 63 D HN 0.406 nan 8.370 nan 0.000 0.465 64 Y N 1.584 121.905 120.300 0.035 0.000 2.181 64 Y HA -0.154 4.399 4.550 0.006 0.000 0.288 64 Y C 2.276 178.203 175.900 0.044 0.000 1.146 64 Y CA 1.670 59.795 58.100 0.042 0.000 1.164 64 Y CB -0.321 38.163 38.460 0.040 0.000 0.982 64 Y HN -0.052 nan 8.280 nan 0.000 0.515 65 A N 0.170 123.059 122.820 0.115 0.000 1.908 65 A HA -0.223 4.101 4.320 0.005 0.000 0.218 65 A C 2.117 179.679 177.584 -0.037 0.000 1.181 65 A CA 1.990 54.045 52.037 0.029 0.000 0.627 65 A CB -0.777 18.266 19.000 0.071 0.000 0.818 65 A HN 0.628 nan 8.150 nan 0.000 0.445 66 E N -0.480 119.711 120.200 -0.015 0.000 2.051 66 E HA -0.125 4.228 4.350 0.005 0.000 0.192 66 E C 2.340 178.927 176.600 -0.022 0.000 0.991 66 E CA 0.973 57.360 56.400 -0.022 0.000 0.799 66 E CB -0.279 29.414 29.700 -0.012 0.000 0.748 66 E HN 0.613 nan 8.360 nan 0.000 0.449 67 A N 0.729 123.526 122.820 -0.040 0.000 1.933 67 A HA -0.181 4.142 4.320 0.005 0.000 0.218 67 A C 2.059 179.603 177.584 -0.068 0.000 1.175 67 A CA 1.056 53.073 52.037 -0.034 0.000 0.628 67 A CB -0.415 18.550 19.000 -0.058 0.000 0.814 67 A HN 0.113 nan 8.150 nan 0.000 0.444 68 L N -0.203 120.918 121.223 -0.170 0.000 2.017 68 L HA -0.133 4.211 4.340 0.005 0.000 0.208 68 L C 2.412 179.279 176.870 -0.004 0.000 1.073 68 L CA 1.565 56.324 54.840 -0.135 0.000 0.745 68 L CB -0.612 41.334 42.059 -0.189 0.000 0.894 68 L HN 0.411 nan 8.230 nan 0.000 0.432 69 I N -1.022 119.555 120.570 0.011 0.000 2.163 69 I HA -0.338 3.835 4.170 0.005 0.000 0.243 69 I C 2.564 178.769 176.117 0.148 0.000 1.085 69 I CA 1.253 62.591 61.300 0.063 0.000 1.347 69 I CB -0.563 37.449 38.000 0.020 0.000 1.044 69 I HN 0.245 nan 8.210 nan 0.000 0.408 70 A N 0.689 123.602 122.820 0.156 0.000 1.877 70 A HA -0.268 4.056 4.320 0.005 0.000 0.216 70 A C 2.393 180.171 177.584 0.323 0.000 1.186 70 A CA 1.971 54.206 52.037 0.330 0.000 0.620 70 A CB -0.557 18.675 19.000 0.386 0.000 0.822 70 A HN 0.345 nan 8.150 nan 0.000 0.443 71 K N -0.364 120.141 120.400 0.176 0.000 2.032 71 K HA -0.130 4.193 4.320 0.005 0.000 0.209 71 K C 2.180 178.857 176.600 0.128 0.000 1.048 71 K CA 1.355 57.712 56.287 0.118 0.000 0.927 71 K CB -0.355 32.174 32.500 0.048 0.000 0.712 71 K HN 0.370 nan 8.250 nan 0.000 0.441 72 A N 0.332 123.235 122.820 0.139 0.000 1.902 72 A HA -0.203 4.120 4.320 0.005 0.000 0.217 72 A C 1.942 179.629 177.584 0.172 0.000 1.181 72 A CA 1.550 53.666 52.037 0.131 0.000 0.623 72 A CB -1.068 18.008 19.000 0.126 0.000 0.818 72 A HN 0.728 nan 8.150 nan 0.000 0.443 73 W N 0.468 121.815 121.300 0.077 0.000 2.379 73 W HA -0.086 4.576 4.660 0.003 0.000 0.307 73 W C 1.791 178.366 176.519 0.095 0.000 1.200 73 W CA 1.716 59.119 57.345 0.097 0.000 1.297 73 W CB -0.299 29.247 29.460 0.142 0.000 1.140 73 W HN 0.242 nan 8.180 nan 0.000 0.507 74 L N 0.142 121.519 121.223 0.256 0.000 2.083 74 L HA -0.261 4.083 4.340 0.005 0.000 0.209 74 L C 2.443 179.238 176.870 -0.125 0.000 1.083 74 L CA 1.505 56.352 54.840 0.012 0.000 0.752 74 L CB -0.664 41.454 42.059 0.099 0.000 0.899 74 L HN 0.039 nan 8.230 nan 0.000 0.433 75 M N -1.054 118.514 119.600 -0.054 0.000 2.557 75 M HA 0.038 4.521 4.480 0.005 0.000 0.259 75 M C 1.326 177.563 176.300 -0.105 0.000 1.086 75 M CA 1.023 56.284 55.300 -0.066 0.000 1.096 75 M CB -0.060 32.528 32.600 -0.020 0.000 1.424 75 M HN 0.441 nan 8.290 nan 0.000 0.488 76 G N 0.593 109.294 108.800 -0.164 0.000 2.132 76 G HA2 -0.232 3.731 3.960 0.005 0.000 0.228 76 G HA3 -0.232 3.731 3.960 0.005 0.000 0.228 76 G C 0.514 175.362 174.900 -0.087 0.000 1.000 76 G CA -0.145 44.846 45.100 -0.182 0.000 0.693 76 G HN 0.452 nan 8.290 nan 0.000 0.515 77 L N -0.763 120.438 121.223 -0.037 0.000 2.418 77 L HA 0.496 4.839 4.340 0.005 0.000 0.218 77 L C 1.267 178.154 176.870 0.029 0.000 1.125 77 L CA 0.765 55.608 54.840 0.006 0.000 0.835 77 L CB 0.232 42.310 42.059 0.032 0.000 0.953 77 L HN 0.500 nan 8.230 nan 0.000 0.454 78 I N -1.020 119.576 120.570 0.043 0.000 2.775 78 I HA 0.203 4.376 4.170 0.005 0.000 0.295 78 I C -0.262 175.930 176.117 0.125 0.000 1.287 78 I CA -0.486 60.866 61.300 0.087 0.000 1.029 78 I CB 2.163 40.237 38.000 0.123 0.000 1.282 78 I HN -0.080 nan 8.210 nan 0.000 0.426 79 S N 4.740 120.511 115.700 0.118 0.000 2.693 79 S HA 0.308 4.781 4.470 0.005 0.000 0.276 79 S C 0.897 175.634 174.600 0.228 0.000 1.192 79 S CA -0.277 58.019 58.200 0.160 0.000 0.994 79 S CB 1.714 64.970 63.200 0.094 0.000 1.012 79 S HN 0.844 nan 8.310 nan 0.000 0.550 80 E N 1.068 121.437 120.200 0.282 0.000 2.038 80 E HA -0.258 4.095 4.350 0.005 0.000 0.195 80 E C 2.137 178.782 176.600 0.075 0.000 1.000 80 E CA 1.116 57.634 56.400 0.196 0.000 0.803 80 E CB -0.232 29.596 29.700 0.214 0.000 0.750 80 E HN 0.752 nan 8.360 nan 0.000 0.448 81 R N 0.610 121.153 120.500 0.070 0.000 2.096 81 R HA -0.222 4.121 4.340 0.005 0.000 0.240 81 R C 2.427 178.739 176.300 0.021 0.000 1.139 81 R CA 2.128 58.246 56.100 0.030 0.000 0.952 81 R CB -0.310 30.012 30.300 0.035 0.000 0.854 81 R HN 0.286 nan 8.270 nan 0.000 0.436 82 E N -0.473 119.752 120.200 0.041 0.000 2.106 82 E HA -0.160 4.194 4.350 0.005 0.000 0.192 82 E C 1.743 178.360 176.600 0.027 0.000 0.984 82 E CA 1.105 57.525 56.400 0.033 0.000 0.806 82 E CB -0.092 29.633 29.700 0.043 0.000 0.750 82 E HN 0.469 nan 8.360 nan 0.000 0.458 83 A N 0.491 123.335 122.820 0.041 0.000 1.930 83 A HA -0.106 4.217 4.320 0.005 0.000 0.217 83 A C 2.381 179.956 177.584 -0.015 0.000 1.175 83 A CA 1.306 53.359 52.037 0.026 0.000 0.627 83 A CB -0.567 18.460 19.000 0.045 0.000 0.815 83 A HN 0.228 nan 8.150 nan 0.000 0.443 84 V N 0.276 120.166 119.914 -0.040 0.000 2.407 84 V HA -0.201 3.922 4.120 0.005 0.000 0.248 84 V C 2.541 178.598 176.094 -0.062 0.000 1.055 84 V CA 2.052 64.303 62.300 -0.081 0.000 1.049 84 V CB -0.656 31.101 31.823 -0.111 0.000 0.662 84 V HN 0.509 nan 8.190 nan 0.000 0.455 85 E N -0.016 120.163 120.200 -0.036 0.000 2.106 85 E HA -0.136 4.217 4.350 0.005 0.000 0.192 85 E C 2.174 178.758 176.600 -0.026 0.000 0.984 85 E CA 1.256 57.639 56.400 -0.028 0.000 0.806 85 E CB -0.217 29.475 29.700 -0.013 0.000 0.750 85 E HN 0.584 nan 8.360 nan 0.000 0.458 86 I N 0.861 121.421 120.570 -0.016 0.000 2.179 86 I HA -0.268 3.906 4.170 0.005 0.000 0.242 86 I C 2.429 178.533 176.117 -0.022 0.000 1.088 86 I CA 0.933 62.226 61.300 -0.010 0.000 1.357 86 I CB -0.299 37.704 38.000 0.005 0.000 1.051 86 I HN 0.033 nan 8.210 nan 0.000 0.409 87 I N 0.683 121.235 120.570 -0.029 0.000 2.113 87 I HA -0.299 3.874 4.170 0.005 0.000 0.238 87 I C 2.561 178.621 176.117 -0.095 0.000 1.070 87 I CA 1.543 62.820 61.300 -0.038 0.000 1.332 87 I CB -0.523 37.458 38.000 -0.031 0.000 1.044 87 I HN 0.139 nan 8.210 nan 0.000 0.402 88 K N 1.127 121.462 120.400 -0.109 0.000 2.074 88 K HA -0.222 4.101 4.320 0.005 0.000 0.209 88 K C 2.039 178.572 176.600 -0.113 0.000 1.048 88 K CA 1.538 57.754 56.287 -0.118 0.000 0.926 88 K CB -0.264 32.205 32.500 -0.050 0.000 0.713 88 K HN 0.323 nan 8.250 nan 0.000 0.444 89 K N 0.468 120.820 120.400 -0.079 0.000 2.360 89 K HA -0.072 4.251 4.320 0.005 0.000 0.201 89 K C 0.991 177.508 176.600 -0.138 0.000 1.046 89 K CA 0.764 57.003 56.287 -0.080 0.000 0.945 89 K CB -0.007 32.468 32.500 -0.042 0.000 0.750 89 K HN 0.218 nan 8.250 nan 0.000 0.464 90 N N 0.407 119.017 118.700 -0.149 0.000 2.235 90 N HA 0.116 4.860 4.740 0.005 0.000 0.231 90 N C -0.296 175.062 175.510 -0.254 0.000 1.177 90 N CA 0.024 52.988 53.050 -0.143 0.000 0.874 90 N CB 0.814 39.307 38.487 0.010 0.000 1.097 90 N HN 0.059 nan 8.380 nan 0.000 0.518 91 L N 0.812 121.767 121.223 -0.446 0.000 2.375 91 L HA 0.340 4.683 4.340 0.005 0.000 0.271 91 L C -0.634 175.757 176.870 -0.798 0.000 1.107 91 L CA -0.268 54.211 54.840 -0.601 0.000 0.806 91 L CB 0.454 41.882 42.059 -1.053 0.000 1.146 91 L HN 0.009 nan 8.230 nan 0.000 0.447 92 Y N 0.620 120.727 120.300 -0.322 0.000 2.609 92 Y HA 0.312 4.866 4.550 0.006 0.000 0.342 92 Y C -1.692 174.233 175.900 0.042 0.000 1.058 92 Y CA -1.460 56.613 58.100 -0.046 0.000 1.055 92 Y CB 1.062 39.517 38.460 -0.009 0.000 1.292 92 Y HN 0.381 nan 8.280 nan 0.000 0.476 93 P HA -0.125 nan 4.420 nan 0.000 0.220 93 P C 0.284 177.691 177.300 0.177 0.000 1.148 93 P CA 1.503 64.780 63.100 0.295 0.000 0.803 93 P CB 0.410 32.248 31.700 0.228 0.000 0.782 94 E N -0.164 120.122 120.200 0.142 0.000 2.331 94 E HA -0.096 4.257 4.350 0.005 0.000 0.199 94 E C 1.973 178.609 176.600 0.061 0.000 1.008 94 E CA 0.490 56.928 56.400 0.064 0.000 0.843 94 E CB -1.064 28.645 29.700 0.016 0.000 0.761 94 E HN 0.072 nan 8.360 nan 0.000 0.507 95 V N 0.448 120.416 119.914 0.090 0.000 2.759 95 V HA -0.177 3.946 4.120 0.005 0.000 0.256 95 V C 1.612 177.774 176.094 0.113 0.000 1.080 95 V CA 1.289 63.643 62.300 0.090 0.000 1.101 95 V CB -0.220 31.642 31.823 0.065 0.000 0.698 95 V HN 0.334 nan 8.190 nan 0.000 0.477 96 L N -1.089 120.208 121.223 0.123 0.000 2.529 96 L HA 0.197 4.540 4.340 0.005 0.000 0.223 96 L C 0.797 177.737 176.870 0.116 0.000 1.113 96 L CA 0.212 55.130 54.840 0.131 0.000 0.861 96 L CB -0.040 42.106 42.059 0.144 0.000 1.012 96 L HN 0.212 nan 8.230 nan 0.000 0.461 97 D N 0.598 121.039 120.400 0.069 0.000 2.313 97 D HA 0.029 4.673 4.640 0.005 0.000 0.239 97 D C 1.048 177.330 176.300 -0.031 0.000 1.142 97 D CA -0.458 53.543 54.000 0.001 0.000 0.847 97 D CB 1.417 42.168 40.800 -0.082 0.000 1.082 97 D HN 0.128 nan 8.370 nan 0.000 0.480 98 F N 2.506 122.471 119.950 0.024 0.000 2.250 98 F HA -0.169 4.361 4.527 0.005 0.000 0.301 98 F C 1.883 177.687 175.800 0.007 0.000 1.077 98 F CA 1.110 59.119 58.000 0.015 0.000 1.348 98 F CB -0.740 38.268 39.000 0.013 0.000 1.040 98 F HN 0.253 nan 8.300 nan 0.000 0.509 99 S N -0.626 114.528 115.700 -0.910 0.000 2.527 99 S HA 0.114 4.587 4.470 0.005 0.000 0.222 99 S C 1.276 175.723 174.600 -0.256 0.000 0.985 99 S CA 0.214 58.067 58.200 -0.578 0.000 0.921 99 S CB -0.368 62.382 63.200 -0.750 0.000 0.772 99 S HN 0.622 nan 8.310 nan 0.000 0.529 100 K N 0.259 120.540 120.400 -0.198 0.000 2.477 100 K HA 0.306 4.629 4.320 0.005 0.000 0.208 100 K C 1.446 178.011 176.600 -0.059 0.000 1.117 100 K CA -0.199 56.021 56.287 -0.111 0.000 1.039 100 K CB 0.288 32.725 32.500 -0.106 0.000 0.937 100 K HN 0.177 nan 8.250 nan 0.000 0.570 101 K N 2.485 122.862 120.400 -0.037 0.000 2.103 101 K HA -0.155 4.168 4.320 0.005 0.000 0.207 101 K C 1.986 178.572 176.600 -0.024 0.000 1.048 101 K CA 1.426 57.710 56.287 -0.004 0.000 0.930 101 K CB 0.177 32.697 32.500 0.032 0.000 0.716 101 K HN -0.013 nan 8.250 nan 0.000 0.444 102 K N 0.781 121.164 120.400 -0.028 0.000 2.009 102 K HA -0.256 4.067 4.320 0.005 0.000 0.210 102 K C 2.040 178.615 176.600 -0.042 0.000 1.049 102 K CA 2.154 58.419 56.287 -0.036 0.000 0.929 102 K CB -0.090 32.395 32.500 -0.026 0.000 0.714 102 K HN 0.086 nan 8.250 nan 0.000 0.440 103 E N 0.106 120.282 120.200 -0.040 0.000 2.107 103 E HA -0.068 4.285 4.350 0.005 0.000 0.191 103 E C 1.600 178.177 176.600 -0.038 0.000 0.982 103 E CA 1.253 57.629 56.400 -0.041 0.000 0.809 103 E CB -0.136 29.535 29.700 -0.048 0.000 0.756 103 E HN 0.394 nan 8.360 nan 0.000 0.459 104 A N 0.713 123.514 122.820 -0.032 0.000 1.902 104 A HA -0.124 4.199 4.320 0.005 0.000 0.217 104 A C 2.289 179.883 177.584 0.016 0.000 1.181 104 A CA 1.509 53.543 52.037 -0.005 0.000 0.623 104 A CB -0.664 18.346 19.000 0.015 0.000 0.818 104 A HN 0.374 nan 8.150 nan 0.000 0.443 105 I N -0.464 120.094 120.570 -0.021 0.000 2.315 105 I HA -0.147 4.026 4.170 0.005 0.000 0.248 105 I C 2.638 178.723 176.117 -0.055 0.000 1.117 105 I CA 0.944 62.205 61.300 -0.065 0.000 1.404 105 I CB -0.579 37.292 38.000 -0.215 0.000 1.071 105 I HN 0.400 nan 8.210 nan 0.000 0.419 106 G N 0.875 109.647 108.800 -0.046 0.000 2.422 106 G HA2 -0.188 3.775 3.960 0.005 0.000 0.218 106 G HA3 -0.188 3.775 3.960 0.005 0.000 0.218 106 G C 1.804 176.700 174.900 -0.006 0.000 1.146 106 G CA 0.235 45.316 45.100 -0.031 0.000 0.769 106 G HN 0.190 nan 8.290 nan 0.000 0.547 107 R N 0.607 121.109 120.500 0.004 0.000 2.115 107 R HA 0.064 4.408 4.340 0.005 0.000 0.230 107 R C 2.848 179.188 176.300 0.066 0.000 1.111 107 R CA 1.156 57.271 56.100 0.025 0.000 0.976 107 R CB -0.669 29.636 30.300 0.009 0.000 0.870 107 R HN 0.366 nan 8.270 nan 0.000 0.445 108 A N 0.752 123.616 122.820 0.074 0.000 2.016 108 A HA 0.010 4.333 4.320 0.005 0.000 0.217 108 A C 2.148 179.762 177.584 0.050 0.000 1.162 108 A CA 0.726 52.809 52.037 0.076 0.000 0.662 108 A CB -0.197 18.855 19.000 0.087 0.000 0.812 108 A HN 0.156 nan 8.150 nan 0.000 0.450 109 L N -1.235 120.008 121.223 0.032 0.000 2.446 109 L HA 0.053 4.396 4.340 0.005 0.000 0.219 109 L C 2.877 179.758 176.870 0.019 0.000 1.116 109 L CA 0.523 55.376 54.840 0.021 0.000 0.844 109 L CB -0.431 41.625 42.059 -0.005 0.000 0.970 109 L HN 0.400 nan 8.230 nan 0.000 0.457 110 A N 1.555 124.387 122.820 0.021 0.000 1.873 110 A HA -0.161 4.163 4.320 0.005 0.000 0.218 110 A C -0.081 177.516 177.584 0.021 0.000 1.193 110 A CA 1.869 53.918 52.037 0.020 0.000 0.629 110 A CB -1.792 17.219 19.000 0.018 0.000 0.826 110 A HN 0.256 nan 8.150 nan 0.000 0.447 111 P HA -0.133 nan 4.420 nan 0.000 0.216 111 P C 1.629 178.941 177.300 0.020 0.000 1.150 111 P CA 0.927 64.040 63.100 0.021 0.000 0.837 111 P CB -0.063 31.651 31.700 0.024 0.000 0.786 112 L N -0.958 120.278 121.223 0.022 0.000 2.056 112 L HA -0.113 4.230 4.340 0.005 0.000 0.207 112 L C 2.149 179.035 176.870 0.028 0.000 1.078 112 L CA 1.733 56.588 54.840 0.025 0.000 0.749 112 L CB -1.280 40.794 42.059 0.025 0.000 0.901 112 L HN -0.131 nan 8.230 nan 0.000 0.433 113 L N -1.663 119.575 121.223 0.025 0.000 2.131 113 L HA -0.205 4.138 4.340 0.005 0.000 0.210 113 L C 2.401 179.285 176.870 0.024 0.000 1.092 113 L CA 0.883 55.740 54.840 0.028 0.000 0.759 113 L CB -0.615 41.463 42.059 0.032 0.000 0.903 113 L HN 0.148 nan 8.230 nan 0.000 0.435 114 V N 0.147 120.070 119.914 0.016 0.000 2.295 114 V HA -0.297 3.826 4.120 0.005 0.000 0.246 114 V C 2.307 178.403 176.094 0.004 0.000 1.049 114 V CA 1.846 64.147 62.300 0.002 0.000 1.024 114 V CB -0.271 31.552 31.823 0.001 0.000 0.648 114 V HN 0.302 nan 8.190 nan 0.000 0.447 115 I N -0.460 120.120 120.570 0.016 0.000 2.142 115 I HA -0.261 3.913 4.170 0.005 0.000 0.240 115 I C 2.336 178.475 176.117 0.037 0.000 1.078 115 I CA 1.843 63.157 61.300 0.024 0.000 1.343 115 I CB -0.318 37.699 38.000 0.028 0.000 1.046 115 I HN 0.225 nan 8.210 nan 0.000 0.405 116 I N -0.043 120.554 120.570 0.045 0.000 2.163 116 I HA -0.366 3.807 4.170 0.005 0.000 0.243 116 I C 2.806 178.969 176.117 0.077 0.000 1.085 116 I CA 1.617 62.955 61.300 0.063 0.000 1.347 116 I CB -0.360 37.677 38.000 0.062 0.000 1.044 116 I HN 0.225 nan 8.210 nan 0.000 0.408 117 S N 0.286 116.021 115.700 0.059 0.000 2.370 117 S HA -0.237 4.236 4.470 0.005 0.000 0.226 117 S C 1.890 176.520 174.600 0.050 0.000 1.033 117 S CA 1.713 59.950 58.200 0.063 0.000 1.011 117 S CB -0.252 62.935 63.200 -0.022 0.000 0.852 117 S HN 0.441 nan 8.310 nan 0.000 0.457 118 E N 0.157 120.363 120.200 0.010 0.000 2.106 118 E HA -0.073 4.281 4.350 0.005 0.000 0.192 118 E C 2.435 179.092 176.600 0.094 0.000 0.984 118 E CA 0.774 57.184 56.400 0.016 0.000 0.806 118 E CB -0.089 29.611 29.700 0.000 0.000 0.750 118 E HN 0.490 nan 8.360 nan 0.000 0.458 119 R N 0.343 120.898 120.500 0.091 0.000 2.148 119 R HA 0.008 4.351 4.340 0.005 0.000 0.223 119 R C 2.309 178.678 176.300 0.115 0.000 1.088 119 R CA 0.536 56.689 56.100 0.088 0.000 0.985 119 R CB -0.083 30.256 30.300 0.066 0.000 0.880 119 R HN 0.164 nan 8.270 nan 0.000 0.451 120 L N -0.760 120.565 121.223 0.169 0.000 2.217 120 L HA -0.116 4.227 4.340 0.005 0.000 0.211 120 L C 1.569 178.534 176.870 0.160 0.000 1.107 120 L CA 1.039 55.976 54.840 0.162 0.000 0.783 120 L CB -0.153 42.025 42.059 0.197 0.000 0.919 120 L HN 0.150 nan 8.230 nan 0.000 0.442 121 Y N -1.701 118.612 120.300 0.023 0.000 2.343 121 Y HA -0.000 4.553 4.550 0.005 0.000 0.294 121 Y C 2.809 178.720 175.900 0.017 0.000 1.122 121 Y CA 0.736 58.850 58.100 0.023 0.000 1.173 121 Y CB -0.430 38.046 38.460 0.026 0.000 1.077 121 Y HN -0.029 nan 8.280 nan 0.000 0.542 122 S N -1.044 114.767 115.700 0.185 0.000 2.595 122 S HA -0.057 4.416 4.470 0.005 0.000 0.235 122 S C 1.464 176.101 174.600 0.063 0.000 0.974 122 S CA 1.252 59.513 58.200 0.101 0.000 0.942 122 S CB -0.151 63.095 63.200 0.077 0.000 0.766 122 S HN 0.365 nan 8.310 nan 0.000 0.536 123 S N -0.199 115.534 115.700 0.056 0.000 3.597 123 S HA 0.177 4.650 4.470 0.005 0.000 0.206 123 S C 1.525 176.127 174.600 0.004 0.000 0.948 123 S CA -0.160 58.056 58.200 0.026 0.000 0.863 123 S CB -0.522 62.692 63.200 0.024 0.000 1.015 123 S HN 0.483 nan 8.310 nan 0.000 0.616 124 Q N 1.734 121.529 119.800 -0.009 0.000 2.167 124 Q HA 0.045 4.389 4.340 0.005 0.000 0.202 124 Q C -0.001 175.955 176.000 -0.073 0.000 0.970 124 Q CA 0.861 56.640 55.803 -0.041 0.000 0.855 124 Q CB -0.172 28.535 28.738 -0.051 0.000 0.911 124 Q HN 0.320 nan 8.270 nan 0.000 0.438 125 V N 0.000 119.858 119.914 -0.093 0.000 2.409 125 V HA 0.000 4.123 4.120 0.005 0.000 0.244 125 V CA 0.000 62.221 62.300 -0.132 0.000 1.235 125 V CB 0.000 31.795 31.823 -0.046 0.000 1.184 125 V HN 0.000 nan 8.190 nan 0.000 0.556