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 3cqj_1_B DATA FIRST_RESID 5 DATA SEQUENCE QIPLGIYEKA LPAGXCWLER LQLAKTLGFD FVEMSVDETD ERLSRLDWSR DATA SEQUENCE EQRLALVNAI VETGVRVPSM CLSAHRRFPL GSEDDAVRAQ GLEIMRKAIQ DATA SEQUENCE FAQDVGIRVI QLAGYDVYYQ EANNETRRRF RDGLKESVEM ASRAQVTLAM DATA SEQUENCE EIMDYPLMNS ISKALGYAHY LNNPWFQLYP DIGNLSAWDN DVQMELQAGI DATA SEQUENCE GHIVAVHVKD TKPGVFKNVP FGEGVVDFER CFETLKQSGY CGPYLIEMWS DATA SEQUENCE ETAEDPAAEV AKARDWVKAR MAKAGM 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 176.009 176.000 0.015 0.000 1.003 5 Q CA 0.000 55.805 55.803 0.004 0.000 1.022 5 Q CB 0.000 28.746 28.738 0.013 0.000 1.108 6 I N 3.225 123.813 120.570 0.030 0.000 2.464 6 I HA 0.324 4.495 4.170 0.002 0.000 0.277 6 I C -2.342 173.858 176.117 0.138 0.000 1.040 6 I CA -1.650 59.701 61.300 0.085 0.000 1.153 6 I CB 1.447 39.449 38.000 0.005 0.000 1.274 6 I HN 0.281 nan 8.210 nan 0.000 0.469 7 P HA 0.185 nan 4.420 nan 0.000 0.267 7 P C -0.960 176.599 177.300 0.432 0.000 1.209 7 P CA -0.244 63.029 63.100 0.289 0.000 0.763 7 P CB 0.595 32.452 31.700 0.261 0.000 0.816 8 L N 3.737 125.161 121.223 0.336 0.000 2.356 8 L HA 0.789 5.130 4.340 0.002 0.000 0.277 8 L C 0.042 176.914 176.870 0.004 0.000 0.996 8 L CA -0.089 54.894 54.840 0.237 0.000 0.822 8 L CB 1.646 43.774 42.059 0.114 0.000 1.256 8 L HN 0.512 nan 8.230 nan 0.000 0.413 9 G N 3.809 112.346 108.800 -0.438 0.000 2.569 9 G HA2 0.645 4.606 3.960 0.002 0.000 0.300 9 G HA3 0.645 4.606 3.960 0.002 0.000 0.300 9 G C -1.859 172.667 174.900 -0.623 0.000 1.269 9 G CA -0.506 43.856 45.100 -1.230 0.000 0.959 9 G HN 0.537 nan 8.290 nan 0.000 0.478 10 I N 0.009 120.127 120.570 -0.753 0.000 2.465 10 I HA 0.478 4.649 4.170 0.002 0.000 0.291 10 I C -0.969 174.979 176.117 -0.281 0.000 1.014 10 I CA -1.393 59.476 61.300 -0.718 0.000 1.093 10 I CB 1.620 38.824 38.000 -1.328 0.000 1.267 10 I HN 0.479 nan 8.210 nan 0.000 0.431 11 Y N 5.980 126.079 120.300 -0.334 0.000 2.610 11 Y HA 0.014 4.565 4.550 0.002 0.000 0.332 11 Y C 1.647 177.432 175.900 -0.192 0.000 1.201 11 Y CA 0.728 58.689 58.100 -0.232 0.000 1.465 11 Y CB 0.574 38.821 38.460 -0.356 0.000 1.283 11 Y HN 0.827 nan 8.280 nan 0.000 0.563 12 E N 3.638 123.582 120.200 -0.426 0.000 2.108 12 E HA -0.308 4.043 4.350 0.002 0.000 0.203 12 E C 1.177 177.526 176.600 -0.419 0.000 1.022 12 E CA 2.238 58.412 56.400 -0.378 0.000 0.823 12 E CB 0.041 29.563 29.700 -0.297 0.000 0.744 12 E HN 0.776 nan 8.360 nan 0.000 0.456 13 K N -0.439 119.594 120.400 -0.611 0.000 2.555 13 K HA 0.022 4.343 4.320 0.002 0.000 0.193 13 K C 1.719 178.232 176.600 -0.146 0.000 1.032 13 K CA 0.411 56.522 56.287 -0.293 0.000 1.004 13 K CB 0.190 32.597 32.500 -0.154 0.000 0.804 13 K HN 0.157 nan 8.250 nan 0.000 0.496 14 A N 0.970 123.679 122.820 -0.185 0.000 2.066 14 A HA 0.036 4.357 4.320 0.002 0.000 0.218 14 A C 0.904 178.425 177.584 -0.105 0.000 1.157 14 A CA 0.633 52.594 52.037 -0.127 0.000 0.670 14 A CB -0.081 18.821 19.000 -0.164 0.000 0.804 14 A HN 0.113 nan 8.150 nan 0.000 0.453 15 L N -0.552 120.586 121.223 -0.142 0.000 2.352 15 L HA 0.393 4.734 4.340 0.002 0.000 0.269 15 L C -2.518 174.284 176.870 -0.114 0.000 1.034 15 L CA -2.623 52.143 54.840 -0.123 0.000 0.806 15 L CB 0.993 42.958 42.059 -0.155 0.000 1.244 15 L HN -0.121 nan 8.230 nan 0.000 0.447 16 P HA -0.021 nan 4.420 nan 0.000 0.265 16 P C -0.707 176.524 177.300 -0.115 0.000 1.187 16 P CA -0.014 63.039 63.100 -0.078 0.000 0.766 16 P CB 0.480 32.144 31.700 -0.060 0.000 0.820 17 A N 2.869 125.633 122.820 -0.093 0.000 2.407 17 A HA 0.615 4.936 4.320 0.002 0.000 0.248 17 A C 0.748 178.267 177.584 -0.109 0.000 1.082 17 A CA 0.879 52.851 52.037 -0.108 0.000 0.785 17 A CB -0.288 18.675 19.000 -0.062 0.000 1.020 17 A HN 0.683 nan 8.150 nan 0.000 0.489 21 W N 0.269 121.609 121.300 0.068 0.000 2.436 21 W HA 0.026 4.687 4.660 0.001 0.000 0.284 21 W C 2.069 178.626 176.519 0.063 0.000 1.225 21 W CA 0.897 58.294 57.345 0.088 0.000 1.271 21 W CB -0.133 29.414 29.460 0.144 0.000 1.114 21 W HN 0.674 nan 8.180 nan 0.000 0.559 22 L N 0.972 122.339 121.223 0.239 0.000 2.012 22 L HA -0.225 4.116 4.340 0.002 0.000 0.210 22 L C 2.242 179.171 176.870 0.097 0.000 1.073 22 L CA 2.270 57.199 54.840 0.150 0.000 0.748 22 L CB -1.093 41.026 42.059 0.100 0.000 0.891 22 L HN 0.091 nan 8.230 nan 0.000 0.431 23 E N -0.725 119.508 120.200 0.055 0.000 2.051 23 E HA -0.307 4.044 4.350 0.002 0.000 0.192 23 E C 2.433 179.032 176.600 -0.002 0.000 0.991 23 E CA 1.318 57.727 56.400 0.016 0.000 0.799 23 E CB -0.141 29.552 29.700 -0.011 0.000 0.748 23 E HN 0.467 nan 8.360 nan 0.000 0.449 24 R N 0.156 120.630 120.500 -0.042 0.000 2.081 24 R HA -0.108 4.233 4.340 0.002 0.000 0.235 24 R C 2.446 178.758 176.300 0.020 0.000 1.131 24 R CA 1.171 57.218 56.100 -0.088 0.000 0.960 24 R CB -0.149 29.968 30.300 -0.305 0.000 0.856 24 R HN 0.215 nan 8.270 nan 0.000 0.436 25 L N 0.232 121.526 121.223 0.119 0.000 2.056 25 L HA -0.163 4.178 4.340 0.002 0.000 0.207 25 L C 2.606 179.545 176.870 0.115 0.000 1.078 25 L CA 1.397 56.335 54.840 0.163 0.000 0.749 25 L CB -0.421 41.771 42.059 0.223 0.000 0.901 25 L HN 0.319 nan 8.230 nan 0.000 0.433 26 Q N -0.432 119.422 119.800 0.089 0.000 2.084 26 Q HA -0.245 4.096 4.340 0.002 0.000 0.202 26 Q C 2.217 178.254 176.000 0.061 0.000 0.978 26 Q CA 1.339 57.183 55.803 0.069 0.000 0.844 26 Q CB -0.217 28.553 28.738 0.053 0.000 0.898 26 Q HN 0.299 nan 8.270 nan 0.000 0.426 27 L N 0.740 121.991 121.223 0.047 0.000 1.989 27 L HA -0.157 4.184 4.340 0.002 0.000 0.211 27 L C 2.181 179.100 176.870 0.081 0.000 1.071 27 L CA 2.232 57.098 54.840 0.044 0.000 0.749 27 L CB -1.035 41.031 42.059 0.011 0.000 0.890 27 L HN 0.145 nan 8.230 nan 0.000 0.431 28 A N -0.737 122.137 122.820 0.090 0.000 1.940 28 A HA -0.300 4.021 4.320 0.002 0.000 0.219 28 A C 2.473 180.184 177.584 0.213 0.000 1.176 28 A CA 2.142 54.277 52.037 0.163 0.000 0.631 28 A CB -0.672 18.394 19.000 0.110 0.000 0.814 28 A HN 0.527 nan 8.150 nan 0.000 0.446 29 K N -0.523 119.960 120.400 0.140 0.000 2.026 29 K HA -0.173 4.149 4.320 0.002 0.000 0.208 29 K C 2.184 178.829 176.600 0.075 0.000 1.048 29 K CA 2.063 58.414 56.287 0.107 0.000 0.929 29 K CB -0.367 32.185 32.500 0.086 0.000 0.713 29 K HN 0.662 nan 8.250 nan 0.000 0.439 30 T N -0.711 113.885 114.554 0.069 0.000 2.915 30 T HA -0.077 4.274 4.350 0.002 0.000 0.269 30 T C 1.776 176.499 174.700 0.038 0.000 1.071 30 T CA 0.856 62.982 62.100 0.043 0.000 1.132 30 T CB -0.196 68.695 68.868 0.038 0.000 0.878 30 T HN 0.181 nan 8.240 nan 0.000 0.479 31 L N 0.676 121.951 121.223 0.088 0.000 2.599 31 L HA 0.364 4.705 4.340 0.002 0.000 0.230 31 L C 1.994 178.787 176.870 -0.129 0.000 1.141 31 L CA 0.466 55.356 54.840 0.082 0.000 0.877 31 L CB -0.449 41.788 42.059 0.297 0.000 1.009 31 L HN 0.605 nan 8.230 nan 0.000 0.447 32 G N -0.594 108.144 108.800 -0.103 0.000 2.132 32 G HA2 -0.281 3.680 3.960 0.002 0.000 0.234 32 G HA3 -0.281 3.680 3.960 0.002 0.000 0.234 32 G C 0.032 174.740 174.900 -0.320 0.000 0.989 32 G CA -0.486 44.479 45.100 -0.224 0.000 0.676 32 G HN 0.155 nan 8.290 nan 0.000 0.522 33 F N 0.815 120.753 119.950 -0.019 0.000 2.379 33 F HA 0.449 4.977 4.527 0.002 0.000 0.332 33 F C 1.371 177.178 175.800 0.011 0.000 1.096 33 F CA -0.587 57.388 58.000 -0.042 0.000 1.105 33 F CB 0.920 39.863 39.000 -0.095 0.000 1.189 33 F HN -0.053 nan 8.300 nan 0.000 0.515 34 D N 1.523 122.062 120.400 0.231 0.000 2.289 34 D HA 0.005 4.646 4.640 0.002 0.000 0.207 34 D C -0.128 176.409 176.300 0.395 0.000 0.966 34 D CA 1.203 55.372 54.000 0.281 0.000 0.868 34 D CB 0.249 41.250 40.800 0.335 0.000 0.943 34 D HN 0.343 nan 8.370 nan 0.000 0.514 35 F N -1.576 118.500 119.950 0.210 0.000 2.741 35 F HA 0.543 5.071 4.527 0.002 0.000 0.313 35 F C -1.774 174.121 175.800 0.159 0.000 1.153 35 F CA -1.307 56.797 58.000 0.173 0.000 0.931 35 F CB 1.167 40.258 39.000 0.153 0.000 1.335 35 F HN -0.393 nan 8.300 nan 0.000 0.460 36 V N 1.121 121.242 119.914 0.345 0.000 2.656 36 V HA 0.420 4.541 4.120 0.002 0.000 0.307 36 V C -0.893 175.450 176.094 0.415 0.000 1.051 36 V CA -0.711 61.724 62.300 0.225 0.000 0.893 36 V CB 1.665 33.643 31.823 0.258 0.000 0.999 36 V HN 0.875 nan 8.190 nan 0.000 0.426 37 E N 4.596 125.014 120.200 0.362 0.000 2.167 37 E HA 0.426 4.777 4.350 0.002 0.000 0.284 37 E C -0.238 176.545 176.600 0.305 0.000 1.016 37 E CA -0.519 56.134 56.400 0.422 0.000 0.817 37 E CB 1.177 31.200 29.700 0.539 0.000 1.080 37 E HN 0.735 nan 8.360 nan 0.000 0.397 38 M N 3.886 123.656 119.600 0.285 0.000 2.242 38 M HA 0.131 4.612 4.480 0.002 0.000 0.344 38 M C -0.535 175.853 176.300 0.146 0.000 1.140 38 M CA 0.078 55.532 55.300 0.257 0.000 1.160 38 M CB 1.134 33.812 32.600 0.131 0.000 1.491 38 M HN 0.483 nan 8.290 nan 0.000 0.459 39 S N 3.487 119.228 115.700 0.068 0.000 2.437 39 S HA 0.563 5.034 4.470 0.002 0.000 0.305 39 S C -1.076 173.518 174.600 -0.009 0.000 1.109 39 S CA -0.755 57.469 58.200 0.040 0.000 1.099 39 S CB 0.945 64.118 63.200 -0.045 0.000 1.004 39 S HN 0.599 nan 8.310 nan 0.000 0.475 40 V N 6.378 126.272 119.914 -0.033 0.000 2.266 40 V HA 0.303 4.424 4.120 0.002 0.000 0.271 40 V C -0.162 175.903 176.094 -0.048 0.000 1.032 40 V CA -0.751 61.485 62.300 -0.106 0.000 0.806 40 V CB 0.514 32.206 31.823 -0.217 0.000 1.052 40 V HN 0.986 nan 8.190 nan 0.000 0.449 41 D N 2.380 122.774 120.400 -0.011 0.000 2.511 41 D HA 0.192 4.834 4.640 0.002 0.000 0.283 41 D C 0.831 177.143 176.300 0.019 0.000 1.198 41 D CA -0.579 53.434 54.000 0.023 0.000 1.097 41 D CB 0.803 41.636 40.800 0.055 0.000 1.160 41 D HN 0.305 nan 8.370 nan 0.000 0.589 42 E N -1.089 119.126 120.200 0.025 0.000 2.481 42 E HA 0.043 4.394 4.350 0.002 0.000 0.195 42 E C 0.204 176.821 176.600 0.028 0.000 1.047 42 E CA 0.352 56.766 56.400 0.023 0.000 0.867 42 E CB -0.096 29.605 29.700 0.002 0.000 0.858 42 E HN 0.589 nan 8.360 nan 0.000 0.513 43 T N -0.728 113.841 114.554 0.025 0.000 2.907 43 T HA 0.032 4.383 4.350 0.002 0.000 0.298 43 T C 0.618 175.340 174.700 0.036 0.000 1.017 43 T CA -0.731 61.384 62.100 0.025 0.000 1.118 43 T CB 1.307 70.187 68.868 0.021 0.000 0.948 43 T HN -0.225 nan 8.240 nan 0.000 0.531 44 D N 0.996 121.422 120.400 0.042 0.000 2.178 44 D HA -0.088 4.553 4.640 0.002 0.000 0.201 44 D C 1.834 178.154 176.300 0.034 0.000 0.980 44 D CA 1.233 55.261 54.000 0.047 0.000 0.842 44 D CB -0.166 40.663 40.800 0.049 0.000 0.948 44 D HN 0.876 nan 8.370 nan 0.000 0.472 45 E N 0.882 121.103 120.200 0.036 0.000 2.038 45 E HA -0.136 4.215 4.350 0.002 0.000 0.195 45 E C 2.014 178.634 176.600 0.033 0.000 1.000 45 E CA 1.216 57.644 56.400 0.047 0.000 0.803 45 E CB 0.118 29.847 29.700 0.048 0.000 0.750 45 E HN 0.134 nan 8.360 nan 0.000 0.448 46 R N -0.368 120.134 120.500 0.003 0.000 2.119 46 R HA 0.063 4.404 4.340 0.002 0.000 0.222 46 R C 2.561 178.784 176.300 -0.129 0.000 1.088 46 R CA 0.797 56.868 56.100 -0.048 0.000 0.984 46 R CB -0.230 30.051 30.300 -0.032 0.000 0.884 46 R HN 0.251 nan 8.270 nan 0.000 0.447 47 L N 0.995 122.171 121.223 -0.079 0.000 2.131 47 L HA -0.194 4.147 4.340 0.002 0.000 0.210 47 L C 2.476 179.265 176.870 -0.136 0.000 1.092 47 L CA 1.511 56.289 54.840 -0.104 0.000 0.759 47 L CB -0.432 41.616 42.059 -0.018 0.000 0.903 47 L HN 0.295 nan 8.230 nan 0.000 0.435 48 S N -0.385 115.271 115.700 -0.074 0.000 2.440 48 S HA -0.223 4.248 4.470 0.002 0.000 0.238 48 S C 1.931 176.459 174.600 -0.120 0.000 1.010 48 S CA 0.797 58.982 58.200 -0.024 0.000 0.972 48 S CB -0.420 62.827 63.200 0.078 0.000 0.774 48 S HN 0.400 nan 8.310 nan 0.000 0.501 49 R N 0.996 121.252 120.500 -0.407 0.000 2.117 49 R HA 0.053 4.394 4.340 0.002 0.000 0.243 49 R C 2.081 177.921 176.300 -0.767 0.000 1.143 49 R CA 1.680 57.122 56.100 -1.097 0.000 0.968 49 R CB -0.735 28.793 30.300 -1.287 0.000 0.863 49 R HN 0.452 nan 8.270 nan 0.000 0.444 50 L N 0.580 121.499 121.223 -0.506 0.000 2.456 50 L HA -0.106 4.235 4.340 0.002 0.000 0.224 50 L C 0.616 177.476 176.870 -0.017 0.000 1.148 50 L CA 0.706 55.390 54.840 -0.260 0.000 0.825 50 L CB -0.158 41.758 42.059 -0.239 0.000 0.937 50 L HN 0.137 nan 8.230 nan 0.000 0.450 51 D N -1.911 118.497 120.400 0.014 0.000 2.395 51 D HA 0.010 4.651 4.640 0.002 0.000 0.213 51 D C 0.319 176.776 176.300 0.263 0.000 1.110 51 D CA -0.182 53.887 54.000 0.114 0.000 0.835 51 D CB 0.198 41.043 40.800 0.075 0.000 0.965 51 D HN 0.042 nan 8.370 nan 0.000 0.505 52 W N 3.113 124.482 121.300 0.114 0.000 2.274 52 W HA 0.001 4.662 4.660 0.001 0.000 0.345 52 W C 1.462 178.028 176.519 0.078 0.000 1.265 52 W CA -0.934 56.483 57.345 0.119 0.000 1.293 52 W CB 0.109 29.690 29.460 0.202 0.000 1.175 52 W HN -0.178 nan 8.180 nan 0.000 0.577 53 S N 3.054 118.883 115.700 0.215 0.000 2.608 53 S HA 0.294 4.765 4.470 0.002 0.000 0.261 53 S C 1.261 175.906 174.600 0.075 0.000 1.314 53 S CA -0.394 57.867 58.200 0.101 0.000 0.992 53 S CB 1.059 64.277 63.200 0.030 0.000 0.935 53 S HN 0.518 nan 8.310 nan 0.000 0.564 54 R N 0.621 121.142 120.500 0.035 0.000 2.091 54 R HA -0.129 4.212 4.340 0.002 0.000 0.238 54 R C 2.138 178.422 176.300 -0.026 0.000 1.136 54 R CA 1.919 58.022 56.100 0.006 0.000 0.959 54 R CB -0.549 29.748 30.300 -0.004 0.000 0.856 54 R HN 0.699 nan 8.270 nan 0.000 0.437 55 E N 0.794 120.969 120.200 -0.041 0.000 2.085 55 E HA -0.196 4.155 4.350 0.002 0.000 0.194 55 E C 2.060 178.583 176.600 -0.129 0.000 0.994 55 E CA 1.337 57.694 56.400 -0.072 0.000 0.801 55 E CB -0.058 29.602 29.700 -0.067 0.000 0.743 55 E HN 0.375 nan 8.360 nan 0.000 0.453 56 Q N -0.068 119.619 119.800 -0.188 0.000 2.079 56 Q HA -0.079 4.262 4.340 0.002 0.000 0.200 56 Q C 2.274 178.088 176.000 -0.309 0.000 0.974 56 Q CA 1.137 56.685 55.803 -0.425 0.000 0.840 56 Q CB -0.121 28.163 28.738 -0.755 0.000 0.898 56 Q HN 0.170 nan 8.270 nan 0.000 0.430 57 R N 0.412 120.893 120.500 -0.031 0.000 2.073 57 R HA -0.109 4.232 4.340 0.002 0.000 0.234 57 R C 2.300 178.558 176.300 -0.070 0.000 1.134 57 R CA 1.157 57.271 56.100 0.023 0.000 0.952 57 R CB -0.332 29.947 30.300 -0.036 0.000 0.850 57 R HN 0.210 nan 8.270 nan 0.000 0.433 58 L N 0.049 121.226 121.223 -0.075 0.000 2.083 58 L HA -0.135 4.206 4.340 0.002 0.000 0.209 58 L C 2.626 179.457 176.870 -0.065 0.000 1.083 58 L CA 1.081 55.880 54.840 -0.068 0.000 0.752 58 L CB -0.524 41.502 42.059 -0.056 0.000 0.899 58 L HN 0.275 nan 8.230 nan 0.000 0.433 59 A N -0.095 122.672 122.820 -0.088 0.000 1.933 59 A HA -0.218 4.103 4.320 0.002 0.000 0.218 59 A C 2.189 179.748 177.584 -0.042 0.000 1.175 59 A CA 1.594 53.586 52.037 -0.074 0.000 0.628 59 A CB -0.562 18.370 19.000 -0.114 0.000 0.814 59 A HN 0.325 nan 8.150 nan 0.000 0.444 60 L N -0.003 121.186 121.223 -0.056 0.000 2.005 60 L HA -0.088 4.253 4.340 0.002 0.000 0.207 60 L C 2.398 179.252 176.870 -0.026 0.000 1.072 60 L CA 1.965 56.790 54.840 -0.025 0.000 0.744 60 L CB -0.728 41.319 42.059 -0.020 0.000 0.895 60 L HN 0.152 nan 8.230 nan 0.000 0.433 61 V N 0.736 120.620 119.914 -0.050 0.000 2.282 61 V HA -0.371 3.750 4.120 0.002 0.000 0.249 61 V C 2.458 178.545 176.094 -0.012 0.000 1.057 61 V CA 2.101 64.376 62.300 -0.041 0.000 1.032 61 V CB -1.124 30.665 31.823 -0.057 0.000 0.645 61 V HN 0.531 nan 8.190 nan 0.000 0.447 62 N N 0.623 119.316 118.700 -0.011 0.000 2.061 62 N HA -0.169 4.572 4.740 0.002 0.000 0.193 62 N C 1.869 177.394 175.510 0.025 0.000 1.030 62 N CA 1.904 54.956 53.050 0.003 0.000 0.856 62 N CB -0.725 37.760 38.487 -0.003 0.000 1.023 62 N HN 0.527 nan 8.380 nan 0.000 0.424 63 A N 0.925 123.769 122.820 0.041 0.000 1.902 63 A HA -0.054 4.268 4.320 0.002 0.000 0.217 63 A C 2.365 180.000 177.584 0.085 0.000 1.181 63 A CA 0.933 53.016 52.037 0.076 0.000 0.623 63 A CB -0.688 18.386 19.000 0.122 0.000 0.818 63 A HN 0.228 nan 8.150 nan 0.000 0.443 64 I N -0.513 120.102 120.570 0.073 0.000 2.179 64 I HA -0.226 3.945 4.170 0.002 0.000 0.242 64 I C 2.333 178.486 176.117 0.061 0.000 1.088 64 I CA 1.249 62.595 61.300 0.076 0.000 1.357 64 I CB -0.303 37.727 38.000 0.049 0.000 1.051 64 I HN 0.153 nan 8.210 nan 0.000 0.409 65 V N 0.387 120.325 119.914 0.040 0.000 2.427 65 V HA -0.273 3.848 4.120 0.002 0.000 0.248 65 V C 2.449 178.565 176.094 0.037 0.000 1.051 65 V CA 1.889 64.208 62.300 0.032 0.000 1.048 65 V CB -0.596 31.238 31.823 0.017 0.000 0.666 65 V HN 0.462 nan 8.190 nan 0.000 0.456 66 E N 0.357 120.581 120.200 0.040 0.000 2.072 66 E HA -0.205 4.146 4.350 0.002 0.000 0.191 66 E C 2.302 178.932 176.600 0.049 0.000 0.985 66 E CA 1.885 58.309 56.400 0.040 0.000 0.801 66 E CB -0.001 29.723 29.700 0.039 0.000 0.750 66 E HN 0.798 nan 8.360 nan 0.000 0.452 67 T N -3.556 111.036 114.554 0.064 0.000 3.035 67 T HA 0.154 4.505 4.350 0.002 0.000 0.259 67 T C 1.598 176.342 174.700 0.075 0.000 1.078 67 T CA 0.802 62.946 62.100 0.073 0.000 1.132 67 T CB 0.241 69.166 68.868 0.095 0.000 0.900 67 T HN 0.311 nan 8.240 nan 0.000 0.480 68 G N 0.854 109.699 108.800 0.075 0.000 2.162 68 G HA2 -0.227 3.734 3.960 0.002 0.000 0.260 68 G HA3 -0.227 3.734 3.960 0.002 0.000 0.260 68 G C 0.076 175.039 174.900 0.105 0.000 0.976 68 G CA 0.079 45.225 45.100 0.076 0.000 0.655 68 G HN 0.759 nan 8.290 nan 0.000 0.533 69 V N 2.886 122.876 119.914 0.126 0.000 2.385 69 V HA 0.460 4.581 4.120 0.002 0.000 0.269 69 V C 0.927 177.132 176.094 0.185 0.000 1.043 69 V CA -0.929 61.474 62.300 0.172 0.000 0.906 69 V CB 1.066 32.997 31.823 0.180 0.000 0.995 69 V HN 0.326 nan 8.190 nan 0.000 0.467 70 R N 3.386 124.014 120.500 0.213 0.000 2.560 70 R HA 0.467 4.808 4.340 0.002 0.000 0.270 70 R C -0.538 175.898 176.300 0.228 0.000 1.074 70 R CA -0.508 55.697 56.100 0.176 0.000 1.140 70 R CB 1.213 31.586 30.300 0.122 0.000 1.073 70 R HN 0.443 nan 8.270 nan 0.000 0.527 71 V N 4.112 124.112 119.914 0.143 0.000 2.260 71 V HA 0.151 4.273 4.120 0.002 0.000 0.263 71 V C -1.489 174.659 176.094 0.090 0.000 1.036 71 V CA -0.933 61.457 62.300 0.149 0.000 0.874 71 V CB 1.219 33.063 31.823 0.036 0.000 1.116 71 V HN 0.666 nan 8.190 nan 0.000 0.454 72 P HA 0.086 nan 4.420 nan 0.000 0.245 72 P C 0.380 177.693 177.300 0.022 0.000 1.203 72 P CA 0.551 63.633 63.100 -0.029 0.000 0.792 72 P CB 0.691 32.265 31.700 -0.210 0.000 0.997 73 S N -0.676 115.095 115.700 0.119 0.000 2.564 73 S HA 0.698 5.170 4.470 0.002 0.000 0.274 73 S C -0.809 173.922 174.600 0.218 0.000 1.124 73 S CA -0.856 57.458 58.200 0.190 0.000 0.869 73 S CB 1.900 65.276 63.200 0.293 0.000 1.105 73 S HN -0.028 nan 8.310 nan 0.000 0.472 74 M N 2.548 122.262 119.600 0.190 0.000 2.197 74 M HA 0.463 4.944 4.480 0.002 0.000 0.301 74 M C -1.254 175.129 176.300 0.138 0.000 0.987 74 M CA -0.587 54.799 55.300 0.143 0.000 0.921 74 M CB 1.364 34.009 32.600 0.074 0.000 1.569 74 M HN 1.009 nan 8.290 nan 0.000 0.431 75 C N 6.519 125.919 119.300 0.167 0.000 2.464 75 C HA 0.427 4.888 4.460 0.002 0.000 0.370 75 C C 0.049 175.081 174.990 0.070 0.000 1.267 75 C CA -0.549 58.548 59.018 0.132 0.000 1.781 75 C CB -0.555 27.353 27.740 0.281 0.000 2.431 75 C HN 0.829 nan 8.230 nan 0.000 0.556 76 L N 7.111 128.348 121.223 0.023 0.000 2.556 76 L HA 0.317 4.658 4.340 0.002 0.000 0.245 76 L C 1.490 178.350 176.870 -0.016 0.000 1.174 76 L CA 0.606 55.428 54.840 -0.030 0.000 1.117 76 L CB 0.338 42.359 42.059 -0.063 0.000 1.409 76 L HN 0.904 nan 8.230 nan 0.000 0.411 77 S N 0.262 115.974 115.700 0.021 0.000 2.603 77 S HA 0.054 4.525 4.470 0.002 0.000 0.220 77 S C 1.902 176.518 174.600 0.027 0.000 0.967 77 S CA 0.327 58.556 58.200 0.049 0.000 0.920 77 S CB -0.094 63.151 63.200 0.075 0.000 0.773 77 S HN 0.568 nan 8.310 nan 0.000 0.529 78 A N 1.788 124.594 122.820 -0.022 0.000 2.024 78 A HA -0.157 4.164 4.320 0.002 0.000 0.220 78 A C 1.804 179.440 177.584 0.087 0.000 1.164 78 A CA 1.629 53.671 52.037 0.009 0.000 0.643 78 A CB -1.149 17.829 19.000 -0.037 0.000 0.806 78 A HN 0.773 nan 8.150 nan 0.000 0.451 79 H N -1.145 118.007 119.070 0.138 0.000 2.518 79 H HA -0.027 4.531 4.556 0.002 0.000 0.289 79 H C 2.294 177.681 175.328 0.098 0.000 1.051 79 H CA 0.747 56.890 56.048 0.159 0.000 1.280 79 H CB 0.042 29.903 29.762 0.165 0.000 1.380 79 H HN 0.424 nan 8.280 nan 0.000 0.566 80 R N 0.385 120.945 120.500 0.099 0.000 2.103 80 R HA -0.165 4.176 4.340 0.002 0.000 0.242 80 R C 2.312 178.603 176.300 -0.014 0.000 1.142 80 R CA 1.436 57.427 56.100 -0.183 0.000 0.960 80 R CB -0.117 29.908 30.300 -0.460 0.000 0.858 80 R HN 0.329 nan 8.270 nan 0.000 0.439 81 R N -0.340 120.157 120.500 -0.006 0.000 2.100 81 R HA -0.012 4.329 4.340 0.002 0.000 0.220 81 R C -0.100 175.922 176.300 -0.464 0.000 1.091 81 R CA 0.875 56.834 56.100 -0.234 0.000 0.986 81 R CB 0.368 30.396 30.300 -0.454 0.000 0.888 81 R HN 0.013 nan 8.270 nan 0.000 0.444 82 F N 2.439 122.478 119.950 0.148 0.000 2.531 82 F HA 0.427 4.955 4.527 0.001 0.000 0.333 82 F C -2.248 173.682 175.800 0.218 0.000 1.292 82 F CA -2.882 55.213 58.000 0.158 0.000 1.184 82 F CB 1.353 40.438 39.000 0.141 0.000 1.426 82 F HN -0.071 nan 8.300 nan 0.000 0.559 83 P HA 0.143 nan 4.420 nan 0.000 0.275 83 P C 0.802 178.189 177.300 0.145 0.000 1.228 83 P CA -0.181 63.033 63.100 0.190 0.000 0.786 83 P CB 1.710 33.480 31.700 0.117 0.000 0.927 84 L N 1.655 122.929 121.223 0.086 0.000 2.362 84 L HA -0.005 4.336 4.340 0.002 0.000 0.219 84 L C 2.359 179.319 176.870 0.150 0.000 1.134 84 L CA 1.553 56.432 54.840 0.065 0.000 0.807 84 L CB -0.889 41.138 42.059 -0.054 0.000 0.927 84 L HN 0.539 nan 8.230 nan 0.000 0.447 85 G N -1.258 107.669 108.800 0.213 0.000 3.042 85 G HA2 -0.080 3.881 3.960 0.002 0.000 0.212 85 G HA3 -0.080 3.881 3.960 0.002 0.000 0.212 85 G C 0.705 175.674 174.900 0.114 0.000 1.166 85 G CA -0.111 45.099 45.100 0.183 0.000 0.767 85 G HN 0.200 nan 8.290 nan 0.000 0.546 86 S N 0.200 115.964 115.700 0.106 0.000 2.563 86 S HA 0.003 4.474 4.470 0.002 0.000 0.294 86 S C 1.290 175.936 174.600 0.076 0.000 1.279 86 S CA -0.006 58.247 58.200 0.089 0.000 1.069 86 S CB 0.556 63.819 63.200 0.105 0.000 0.828 86 S HN 0.507 nan 8.310 nan 0.000 0.497 87 E N 2.081 122.318 120.200 0.062 0.000 2.482 87 E HA -0.046 4.305 4.350 0.002 0.000 0.196 87 E C -0.155 176.475 176.600 0.049 0.000 1.047 87 E CA 0.192 56.623 56.400 0.051 0.000 0.869 87 E CB 0.159 29.884 29.700 0.042 0.000 0.836 87 E HN 0.588 nan 8.360 nan 0.000 0.520 88 D N 0.892 121.326 120.400 0.057 0.000 2.339 88 D HA -0.012 4.629 4.640 0.002 0.000 0.241 88 D C 0.189 176.527 176.300 0.064 0.000 1.183 88 D CA -0.214 53.820 54.000 0.057 0.000 0.859 88 D CB 0.955 41.793 40.800 0.062 0.000 1.067 88 D HN -0.167 nan 8.370 nan 0.000 0.484 89 D N 2.965 123.396 120.400 0.052 0.000 2.190 89 D HA -0.168 4.473 4.640 0.002 0.000 0.200 89 D C 1.705 178.038 176.300 0.054 0.000 0.992 89 D CA 1.297 55.326 54.000 0.048 0.000 0.854 89 D CB 0.075 40.896 40.800 0.036 0.000 0.936 89 D HN 0.556 nan 8.370 nan 0.000 0.462 90 A N 0.108 122.963 122.820 0.059 0.000 1.929 90 A HA -0.072 4.249 4.320 0.002 0.000 0.216 90 A C 2.443 180.085 177.584 0.097 0.000 1.176 90 A CA 0.855 52.929 52.037 0.063 0.000 0.628 90 A CB -0.460 18.575 19.000 0.059 0.000 0.816 90 A HN 0.150 nan 8.150 nan 0.000 0.444 91 V N -0.080 119.913 119.914 0.133 0.000 2.379 91 V HA -0.196 3.925 4.120 0.002 0.000 0.245 91 V C 2.602 178.820 176.094 0.206 0.000 1.044 91 V CA 2.116 64.550 62.300 0.223 0.000 1.036 91 V CB -0.775 31.165 31.823 0.195 0.000 0.664 91 V HN 0.648 nan 8.190 nan 0.000 0.453 92 R N 0.349 120.930 120.500 0.135 0.000 2.081 92 R HA -0.155 4.186 4.340 0.002 0.000 0.235 92 R C 2.311 178.661 176.300 0.083 0.000 1.131 92 R CA 1.653 57.819 56.100 0.110 0.000 0.960 92 R CB -0.464 29.884 30.300 0.079 0.000 0.856 92 R HN 0.476 nan 8.270 nan 0.000 0.436 93 A N 0.675 123.531 122.820 0.060 0.000 1.908 93 A HA -0.228 4.093 4.320 0.002 0.000 0.218 93 A C 2.054 179.641 177.584 0.005 0.000 1.181 93 A CA 1.545 53.600 52.037 0.029 0.000 0.627 93 A CB -0.511 18.500 19.000 0.019 0.000 0.818 93 A HN 0.505 nan 8.150 nan 0.000 0.445 94 Q N -0.877 118.915 119.800 -0.014 0.000 2.124 94 Q HA -0.117 4.224 4.340 0.002 0.000 0.202 94 Q C 2.208 178.145 176.000 -0.104 0.000 0.977 94 Q CA 1.203 56.911 55.803 -0.158 0.000 0.850 94 Q CB -0.451 28.067 28.738 -0.366 0.000 0.901 94 Q HN 0.704 nan 8.270 nan 0.000 0.429 95 G N 0.712 109.573 108.800 0.102 0.000 2.418 95 G HA2 -0.227 3.734 3.960 0.002 0.000 0.217 95 G HA3 -0.227 3.734 3.960 0.002 0.000 0.217 95 G C 1.359 176.395 174.900 0.226 0.000 1.158 95 G CA 0.538 45.801 45.100 0.273 0.000 0.771 95 G HN 0.184 nan 8.290 nan 0.000 0.545 96 L N -0.072 121.208 121.223 0.096 0.000 2.109 96 L HA 0.021 4.362 4.340 0.002 0.000 0.207 96 L C 2.750 179.647 176.870 0.046 0.000 1.086 96 L CA 1.293 56.171 54.840 0.062 0.000 0.760 96 L CB -0.208 41.867 42.059 0.025 0.000 0.910 96 L HN 0.244 nan 8.230 nan 0.000 0.437 97 E N 0.917 121.122 120.200 0.009 0.000 2.072 97 E HA -0.207 4.144 4.350 0.002 0.000 0.191 97 E C 2.065 178.648 176.600 -0.029 0.000 0.985 97 E CA 1.399 57.786 56.400 -0.022 0.000 0.801 97 E CB -0.202 29.463 29.700 -0.058 0.000 0.750 97 E HN 0.389 nan 8.360 nan 0.000 0.452 98 I N -0.072 120.474 120.570 -0.039 0.000 2.208 98 I HA -0.279 3.892 4.170 0.002 0.000 0.245 98 I C 2.390 178.497 176.117 -0.016 0.000 1.097 98 I CA 1.318 62.578 61.300 -0.066 0.000 1.363 98 I CB -0.236 37.696 38.000 -0.114 0.000 1.051 98 I HN 0.272 nan 8.210 nan 0.000 0.413 99 M N 0.643 120.302 119.600 0.099 0.000 2.080 99 M HA -0.249 4.232 4.480 0.002 0.000 0.260 99 M C 2.377 178.707 176.300 0.050 0.000 1.068 99 M CA 1.848 57.220 55.300 0.121 0.000 1.109 99 M CB -0.458 32.252 32.600 0.184 0.000 1.342 99 M HN 0.012 nan 8.290 nan 0.000 0.405 100 R N -0.102 120.417 120.500 0.032 0.000 2.083 100 R HA -0.181 4.160 4.340 0.002 0.000 0.237 100 R C 2.114 178.420 176.300 0.010 0.000 1.137 100 R CA 1.956 58.064 56.100 0.013 0.000 0.951 100 R CB -0.277 30.026 30.300 0.005 0.000 0.851 100 R HN 0.390 nan 8.270 nan 0.000 0.434 101 K N -0.217 120.184 120.400 0.001 0.000 2.147 101 K HA -0.082 4.239 4.320 0.002 0.000 0.205 101 K C 2.048 178.662 176.600 0.024 0.000 1.049 101 K CA 1.169 57.460 56.287 0.006 0.000 0.936 101 K CB -0.061 32.424 32.500 -0.025 0.000 0.722 101 K HN 0.265 nan 8.250 nan 0.000 0.446 102 A N 1.404 124.219 122.820 -0.009 0.000 1.898 102 A HA -0.124 4.197 4.320 0.002 0.000 0.216 102 A C 2.076 179.701 177.584 0.068 0.000 1.181 102 A CA 1.141 53.176 52.037 -0.005 0.000 0.620 102 A CB -0.446 18.526 19.000 -0.046 0.000 0.819 102 A HN 0.149 nan 8.150 nan 0.000 0.442 103 I N -0.775 119.819 120.570 0.041 0.000 2.179 103 I HA -0.301 3.870 4.170 0.002 0.000 0.242 103 I C 2.795 178.925 176.117 0.021 0.000 1.088 103 I CA 1.838 63.150 61.300 0.021 0.000 1.357 103 I CB -0.286 37.710 38.000 -0.007 0.000 1.051 103 I HN 0.513 nan 8.210 nan 0.000 0.409 104 Q N 0.646 120.465 119.800 0.032 0.000 2.084 104 Q HA -0.270 4.071 4.340 0.002 0.000 0.202 104 Q C 2.230 178.262 176.000 0.053 0.000 0.978 104 Q CA 1.984 57.804 55.803 0.027 0.000 0.844 104 Q CB -0.265 28.491 28.738 0.030 0.000 0.898 104 Q HN 0.443 nan 8.270 nan 0.000 0.426 105 F N 0.444 120.363 119.950 -0.052 0.000 2.095 105 F HA -0.227 4.301 4.527 0.002 0.000 0.298 105 F C 2.058 177.822 175.800 -0.061 0.000 1.104 105 F CA 1.677 59.641 58.000 -0.061 0.000 1.232 105 F CB -0.511 38.425 39.000 -0.106 0.000 0.987 105 F HN 0.202 nan 8.300 nan 0.000 0.475 106 A N -0.240 122.674 122.820 0.157 0.000 1.908 106 A HA -0.258 4.063 4.320 0.002 0.000 0.218 106 A C 2.100 179.652 177.584 -0.053 0.000 1.181 106 A CA 1.898 53.966 52.037 0.052 0.000 0.627 106 A CB -0.896 18.143 19.000 0.067 0.000 0.818 106 A HN 0.610 nan 8.150 nan 0.000 0.445 107 Q N -0.539 119.226 119.800 -0.059 0.000 2.061 107 Q HA -0.201 4.140 4.340 0.002 0.000 0.204 107 Q C 1.570 177.506 176.000 -0.107 0.000 0.984 107 Q CA 1.599 57.353 55.803 -0.081 0.000 0.846 107 Q CB -0.228 28.467 28.738 -0.072 0.000 0.902 107 Q HN 0.596 nan 8.270 nan 0.000 0.421 108 D N -0.428 119.884 120.400 -0.146 0.000 2.117 108 D HA -0.097 4.544 4.640 0.002 0.000 0.198 108 D C 1.532 177.700 176.300 -0.220 0.000 0.982 108 D CA 1.008 54.901 54.000 -0.178 0.000 0.828 108 D CB 0.185 40.856 40.800 -0.214 0.000 0.967 108 D HN 0.056 nan 8.370 nan 0.000 0.464 109 V N -0.732 118.994 119.914 -0.313 0.000 3.621 109 V HA 0.247 4.368 4.120 0.002 0.000 0.285 109 V C 1.332 177.329 176.094 -0.162 0.000 1.346 109 V CA 0.595 62.717 62.300 -0.297 0.000 1.104 109 V CB 0.405 31.906 31.823 -0.536 0.000 0.913 109 V HN 0.350 nan 8.190 nan 0.000 0.432 110 G N 1.307 110.035 108.800 -0.120 0.000 2.176 110 G HA2 -0.258 3.703 3.960 0.002 0.000 0.252 110 G HA3 -0.258 3.703 3.960 0.002 0.000 0.252 110 G C 0.098 174.974 174.900 -0.040 0.000 1.024 110 G CA 0.119 45.179 45.100 -0.066 0.000 0.755 110 G HN 0.495 nan 8.290 nan 0.000 0.507 111 I N 0.325 120.877 120.570 -0.031 0.000 2.556 111 I HA 0.126 4.297 4.170 0.002 0.000 0.284 111 I C 1.863 177.990 176.117 0.017 0.000 1.114 111 I CA -0.733 60.575 61.300 0.013 0.000 1.418 111 I CB 0.696 38.735 38.000 0.065 0.000 1.394 111 I HN 0.056 nan 8.210 nan 0.000 0.552 112 R N 4.821 125.332 120.500 0.019 0.000 2.100 112 R HA 0.174 4.516 4.340 0.002 0.000 0.220 112 R C -0.101 176.234 176.300 0.059 0.000 1.091 112 R CA 0.770 56.886 56.100 0.028 0.000 0.986 112 R CB -0.276 30.023 30.300 -0.001 0.000 0.888 112 R HN 0.411 nan 8.270 nan 0.000 0.444 113 V N 2.180 122.134 119.914 0.066 0.000 2.569 113 V HA 0.368 4.489 4.120 0.002 0.000 0.301 113 V C -0.312 175.858 176.094 0.127 0.000 1.044 113 V CA -0.744 61.614 62.300 0.097 0.000 0.874 113 V CB 2.516 34.385 31.823 0.077 0.000 1.002 113 V HN 0.007 nan 8.190 nan 0.000 0.424 114 I N 4.085 124.724 120.570 0.115 0.000 2.304 114 I HA 0.345 4.516 4.170 0.002 0.000 0.291 114 I C 0.365 176.549 176.117 0.112 0.000 1.018 114 I CA -0.098 61.266 61.300 0.107 0.000 1.260 114 I CB 1.275 39.324 38.000 0.081 0.000 1.390 114 I HN 0.668 nan 8.210 nan 0.000 0.475 115 Q N 7.249 127.111 119.800 0.104 0.000 2.295 115 Q HA 0.398 4.739 4.340 0.002 0.000 0.259 115 Q C -1.208 174.788 176.000 -0.007 0.000 0.976 115 Q CA -0.496 55.320 55.803 0.021 0.000 0.923 115 Q CB 0.912 29.531 28.738 -0.198 0.000 1.185 115 Q HN 0.612 nan 8.270 nan 0.000 0.410 116 L N 2.853 124.078 121.223 0.003 0.000 2.334 116 L HA 0.535 4.876 4.340 0.002 0.000 0.277 116 L C 0.022 176.881 176.870 -0.019 0.000 1.075 116 L CA -0.848 54.026 54.840 0.056 0.000 0.804 116 L CB 1.361 43.487 42.059 0.111 0.000 1.174 116 L HN 0.685 nan 8.230 nan 0.000 0.438 117 A N 1.808 124.636 122.820 0.012 0.000 2.309 117 A HA 0.487 4.808 4.320 0.002 0.000 0.290 117 A C 0.720 178.169 177.584 -0.225 0.000 1.206 117 A CA -0.222 51.710 52.037 -0.175 0.000 0.850 117 A CB 0.384 19.351 19.000 -0.054 0.000 1.118 117 A HN 0.882 nan 8.150 nan 0.000 0.523 118 G N 2.259 110.809 108.800 -0.417 0.000 3.343 118 G HA2 0.456 4.417 3.960 0.002 0.000 0.264 118 G HA3 0.456 4.417 3.960 0.002 0.000 0.264 118 G C -0.711 173.833 174.900 -0.594 0.000 0.884 118 G CA 0.007 44.910 45.100 -0.328 0.000 1.916 118 G HN 0.555 nan 8.290 nan 0.000 0.618 119 Y N 0.922 120.994 120.300 -0.381 0.000 2.328 119 Y HA 0.210 4.761 4.550 0.002 0.000 0.336 119 Y C 1.111 176.605 175.900 -0.678 0.000 0.960 119 Y CA -1.914 55.820 58.100 -0.611 0.000 1.134 119 Y CB 1.670 39.807 38.460 -0.539 0.000 1.166 119 Y HN 0.371 nan 8.280 nan 0.000 0.464 120 D N 1.329 121.365 120.400 -0.606 0.000 2.097 120 D HA -0.080 4.561 4.640 0.002 0.000 0.197 120 D C 0.286 176.547 176.300 -0.065 0.000 0.984 120 D CA 1.439 55.206 54.000 -0.389 0.000 0.826 120 D CB -0.172 40.507 40.800 -0.201 0.000 0.973 120 D HN 0.221 nan 8.370 nan 0.000 0.460 121 V N -4.157 115.710 119.914 -0.078 0.000 3.049 121 V HA 0.477 4.598 4.120 0.002 0.000 0.309 121 V C -0.361 175.597 176.094 -0.227 0.000 1.148 121 V CA -1.093 61.166 62.300 -0.068 0.000 0.990 121 V CB 1.718 33.539 31.823 -0.004 0.000 1.039 121 V HN 0.083 nan 8.190 nan 0.000 0.430 122 Y N 1.675 121.703 120.300 -0.453 0.000 2.673 122 Y HA 0.360 4.911 4.550 0.002 0.000 0.278 122 Y C 1.528 177.077 175.900 -0.586 0.000 1.127 122 Y CA 0.787 58.417 58.100 -0.783 0.000 1.261 122 Y CB 0.630 38.309 38.460 -1.301 0.000 1.412 122 Y HN 0.615 nan 8.280 nan 0.000 0.496 123 Y N 1.225 121.440 120.300 -0.142 0.000 2.461 123 Y HA 0.317 4.869 4.550 0.003 0.000 0.277 123 Y C 0.175 176.003 175.900 -0.119 0.000 1.182 123 Y CA -0.090 57.921 58.100 -0.148 0.000 1.276 123 Y CB 0.019 38.441 38.460 -0.063 0.000 1.087 123 Y HN 0.101 nan 8.280 nan 0.000 0.519 124 Q N -0.522 119.275 119.800 -0.005 0.000 2.528 124 Q HA 0.293 4.635 4.340 0.002 0.000 0.289 124 Q C -0.994 174.996 176.000 -0.017 0.000 1.091 124 Q CA -1.186 54.618 55.803 0.001 0.000 0.797 124 Q CB 2.051 30.803 28.738 0.024 0.000 1.466 124 Q HN 0.095 nan 8.270 nan 0.000 0.436 125 E N 0.425 120.624 120.200 -0.001 0.000 2.316 125 E HA 0.382 4.733 4.350 0.002 0.000 0.275 125 E C -1.141 175.474 176.600 0.025 0.000 1.029 125 E CA -0.153 56.252 56.400 0.008 0.000 0.871 125 E CB 0.857 30.559 29.700 0.002 0.000 1.022 125 E HN 0.556 nan 8.360 nan 0.000 0.418 126 A N 4.532 127.379 122.820 0.045 0.000 2.351 126 A HA 0.431 4.752 4.320 0.002 0.000 0.257 126 A C -0.358 177.242 177.584 0.027 0.000 1.087 126 A CA -0.257 51.812 52.037 0.054 0.000 0.798 126 A CB 0.222 19.276 19.000 0.090 0.000 1.033 126 A HN 0.855 nan 8.150 nan 0.000 0.488 127 N N -0.109 118.608 118.700 0.029 0.000 3.344 127 N HA 0.216 4.957 4.740 0.002 0.000 0.296 127 N C 0.035 175.559 175.510 0.023 0.000 1.571 127 N CA -0.744 52.317 53.050 0.018 0.000 0.844 127 N CB 0.199 38.696 38.487 0.016 0.000 1.718 127 N HN 0.226 nan 8.380 nan 0.000 0.589 128 N N -0.314 118.395 118.700 0.015 0.000 2.149 128 N HA -0.162 4.579 4.740 0.002 0.000 0.188 128 N C 1.008 176.536 175.510 0.029 0.000 1.019 128 N CA 1.351 54.411 53.050 0.016 0.000 0.857 128 N CB -0.256 38.234 38.487 0.006 0.000 0.997 128 N HN 0.736 nan 8.380 nan 0.000 0.426 129 E N 0.334 120.553 120.200 0.031 0.000 2.072 129 E HA -0.091 4.260 4.350 0.002 0.000 0.190 129 E C 1.890 178.526 176.600 0.060 0.000 0.982 129 E CA 1.655 58.079 56.400 0.040 0.000 0.803 129 E CB -0.428 29.292 29.700 0.033 0.000 0.755 129 E HN 0.467 nan 8.360 nan 0.000 0.453 130 T N -1.480 113.112 114.554 0.063 0.000 2.788 130 T HA -0.141 4.211 4.350 0.002 0.000 0.268 130 T C 2.016 176.794 174.700 0.130 0.000 1.044 130 T CA 1.177 63.330 62.100 0.087 0.000 1.139 130 T CB -0.317 68.594 68.868 0.071 0.000 0.867 130 T HN 0.088 nan 8.240 nan 0.000 0.454 131 R N 0.524 121.091 120.500 0.111 0.000 2.081 131 R HA 0.074 4.415 4.340 0.002 0.000 0.235 131 R C 2.923 179.328 176.300 0.175 0.000 1.131 131 R CA 1.428 57.621 56.100 0.156 0.000 0.960 131 R CB -0.303 30.054 30.300 0.096 0.000 0.856 131 R HN 0.411 nan 8.270 nan 0.000 0.436 132 R N 0.831 121.390 120.500 0.098 0.000 2.081 132 R HA -0.107 4.234 4.340 0.002 0.000 0.235 132 R C 2.173 178.519 176.300 0.077 0.000 1.131 132 R CA 1.460 57.598 56.100 0.064 0.000 0.960 132 R CB 0.025 30.348 30.300 0.038 0.000 0.856 132 R HN 0.121 nan 8.270 nan 0.000 0.436 133 R N -0.762 119.796 120.500 0.097 0.000 2.075 133 R HA -0.130 4.211 4.340 0.002 0.000 0.232 133 R C 2.154 178.518 176.300 0.106 0.000 1.126 133 R CA 1.548 57.700 56.100 0.088 0.000 0.963 133 R CB -0.404 29.950 30.300 0.090 0.000 0.858 133 R HN 0.227 nan 8.270 nan 0.000 0.435 134 F N 1.813 121.771 119.950 0.013 0.000 2.134 134 F HA -0.156 4.372 4.527 0.002 0.000 0.299 134 F C 2.504 178.304 175.800 0.001 0.000 1.097 134 F CA 1.438 59.434 58.000 -0.006 0.000 1.264 134 F CB -0.165 38.836 39.000 0.003 0.000 1.001 134 F HN -0.197 nan 8.300 nan 0.000 0.479 135 R N 0.369 120.868 120.500 -0.003 0.000 2.080 135 R HA -0.193 4.149 4.340 0.002 0.000 0.236 135 R C 1.884 178.135 176.300 -0.082 0.000 1.137 135 R CA 2.286 58.351 56.100 -0.059 0.000 0.943 135 R CB -0.638 29.662 30.300 -0.001 0.000 0.846 135 R HN 0.253 nan 8.270 nan 0.000 0.431 136 D N -0.788 119.594 120.400 -0.030 0.000 2.178 136 D HA -0.083 4.558 4.640 0.002 0.000 0.201 136 D C 1.698 177.961 176.300 -0.062 0.000 0.980 136 D CA 1.404 55.397 54.000 -0.012 0.000 0.842 136 D CB -0.491 40.317 40.800 0.012 0.000 0.948 136 D HN 0.524 nan 8.370 nan 0.000 0.472 137 G N 0.569 109.299 108.800 -0.117 0.000 2.418 137 G HA2 -0.207 3.754 3.960 0.002 0.000 0.217 137 G HA3 -0.207 3.754 3.960 0.002 0.000 0.217 137 G C 1.601 176.377 174.900 -0.207 0.000 1.158 137 G CA 0.249 45.262 45.100 -0.146 0.000 0.771 137 G HN 0.191 nan 8.290 nan 0.000 0.545 138 L N 0.508 121.519 121.223 -0.352 0.000 2.056 138 L HA 0.099 4.440 4.340 0.002 0.000 0.207 138 L C 2.727 179.502 176.870 -0.158 0.000 1.078 138 L CA 1.914 56.554 54.840 -0.334 0.000 0.749 138 L CB -0.409 41.318 42.059 -0.552 0.000 0.901 138 L HN 0.202 nan 8.230 nan 0.000 0.433 139 K N -0.614 119.725 120.400 -0.101 0.000 2.032 139 K HA -0.261 4.061 4.320 0.002 0.000 0.209 139 K C 2.133 178.713 176.600 -0.035 0.000 1.048 139 K CA 1.873 58.133 56.287 -0.044 0.000 0.927 139 K CB -0.122 32.384 32.500 0.009 0.000 0.712 139 K HN 0.371 nan 8.250 nan 0.000 0.441 140 E N -0.143 120.035 120.200 -0.036 0.000 2.110 140 E HA -0.153 4.199 4.350 0.002 0.000 0.193 140 E C 1.806 178.398 176.600 -0.014 0.000 0.988 140 E CA 1.423 57.809 56.400 -0.022 0.000 0.804 140 E CB 0.106 29.794 29.700 -0.022 0.000 0.745 140 E HN 0.247 nan 8.360 nan 0.000 0.458 141 S N -0.126 115.561 115.700 -0.022 0.000 2.368 141 S HA -0.135 4.336 4.470 0.002 0.000 0.225 141 S C 2.030 176.653 174.600 0.038 0.000 1.030 141 S CA 1.106 59.312 58.200 0.009 0.000 0.999 141 S CB -0.126 63.079 63.200 0.008 0.000 0.844 141 S HN 0.135 nan 8.310 nan 0.000 0.459 142 V N 1.970 121.912 119.914 0.046 0.000 2.515 142 V HA -0.166 3.955 4.120 0.002 0.000 0.250 142 V C 2.286 178.422 176.094 0.069 0.000 1.058 142 V CA 1.572 63.930 62.300 0.096 0.000 1.064 142 V CB -0.698 31.182 31.823 0.095 0.000 0.675 142 V HN 0.484 nan 8.190 nan 0.000 0.461 143 E N -0.328 119.889 120.200 0.029 0.000 2.077 143 E HA -0.210 4.141 4.350 0.002 0.000 0.193 143 E C 2.271 178.869 176.600 -0.003 0.000 0.989 143 E CA 1.414 57.823 56.400 0.016 0.000 0.800 143 E CB -0.205 29.497 29.700 0.002 0.000 0.746 143 E HN 0.538 nan 8.360 nan 0.000 0.452 144 M N 0.290 119.885 119.600 -0.008 0.000 2.117 144 M HA -0.142 4.339 4.480 0.002 0.000 0.262 144 M C 2.533 178.793 176.300 -0.068 0.000 1.065 144 M CA 1.397 56.680 55.300 -0.028 0.000 1.114 144 M CB -0.263 32.329 32.600 -0.013 0.000 1.361 144 M HN 0.132 nan 8.290 nan 0.000 0.408 145 A N -0.325 122.461 122.820 -0.057 0.000 1.930 145 A HA -0.118 4.203 4.320 0.002 0.000 0.217 145 A C 2.275 179.643 177.584 -0.359 0.000 1.175 145 A CA 1.963 53.914 52.037 -0.144 0.000 0.627 145 A CB -0.698 18.297 19.000 -0.007 0.000 0.815 145 A HN 0.444 nan 8.150 nan 0.000 0.443 146 S N -0.381 115.210 115.700 -0.182 0.000 2.382 146 S HA -0.147 4.324 4.470 0.002 0.000 0.228 146 S C 2.062 176.545 174.600 -0.195 0.000 1.027 146 S CA 1.346 59.452 58.200 -0.157 0.000 0.991 146 S CB -0.279 62.993 63.200 0.119 0.000 0.823 146 S HN 0.620 nan 8.310 nan 0.000 0.469 147 R N 1.036 121.453 120.500 -0.139 0.000 2.090 147 R HA 0.097 4.438 4.340 0.002 0.000 0.228 147 R C 2.347 178.546 176.300 -0.168 0.000 1.110 147 R CA 1.222 57.256 56.100 -0.109 0.000 0.973 147 R CB -0.336 29.924 30.300 -0.067 0.000 0.869 147 R HN 0.386 nan 8.270 nan 0.000 0.440 148 A N 0.557 123.237 122.820 -0.234 0.000 2.132 148 A HA -0.044 4.277 4.320 0.002 0.000 0.213 148 A C 0.405 177.750 177.584 -0.398 0.000 1.154 148 A CA 0.058 51.948 52.037 -0.245 0.000 0.753 148 A CB 0.091 18.976 19.000 -0.192 0.000 0.826 148 A HN 0.349 nan 8.150 nan 0.000 0.469 149 Q N -0.983 118.389 119.800 -0.713 0.000 2.460 149 Q HA -0.130 4.211 4.340 0.002 0.000 0.311 149 Q C -0.995 174.237 176.000 -1.279 0.000 1.396 149 Q CA 0.492 55.461 55.803 -1.390 0.000 0.838 149 Q CB -1.861 26.488 28.738 -0.649 0.000 1.140 149 Q HN 0.340 nan 8.270 nan 0.000 0.415 150 V N 0.735 120.073 119.914 -0.961 0.000 2.540 150 V HA 0.332 4.454 4.120 0.002 0.000 0.302 150 V C 0.528 176.572 176.094 -0.084 0.000 1.035 150 V CA -0.525 61.553 62.300 -0.370 0.000 0.873 150 V CB 2.259 33.971 31.823 -0.186 0.000 0.992 150 V HN 0.257 nan 8.190 nan 0.000 0.428 151 T N 6.725 121.408 114.554 0.216 0.000 2.814 151 T HA 0.495 4.846 4.350 0.002 0.000 0.297 151 T C -0.192 174.619 174.700 0.184 0.000 0.956 151 T CA -0.013 62.301 62.100 0.357 0.000 1.123 151 T CB 0.152 69.201 68.868 0.301 0.000 0.902 151 T HN 0.344 nan 8.240 nan 0.000 0.528 152 L N 2.754 124.085 121.223 0.180 0.000 2.296 152 L HA 0.718 5.059 4.340 0.002 0.000 0.286 152 L C 0.148 176.991 176.870 -0.044 0.000 1.023 152 L CA -1.044 53.858 54.840 0.103 0.000 0.812 152 L CB 1.309 43.469 42.059 0.168 0.000 1.223 152 L HN 0.655 nan 8.230 nan 0.000 0.421 153 A N 4.198 126.991 122.820 -0.046 0.000 2.319 153 A HA 0.677 4.998 4.320 0.002 0.000 0.310 153 A C -0.619 176.888 177.584 -0.128 0.000 1.152 153 A CA -0.588 51.369 52.037 -0.133 0.000 0.783 153 A CB 1.457 20.483 19.000 0.044 0.000 1.184 153 A HN 0.685 nan 8.150 nan 0.000 0.474 154 M N 2.473 121.890 119.600 -0.305 0.000 2.184 154 M HA 0.225 4.706 4.480 0.002 0.000 0.351 154 M C 0.224 176.471 176.300 -0.088 0.000 1.395 154 M CA 0.199 55.407 55.300 -0.155 0.000 1.117 154 M CB -0.017 32.517 32.600 -0.111 0.000 1.708 154 M HN 0.732 nan 8.290 nan 0.000 0.468 155 E N 3.796 123.923 120.200 -0.122 0.000 2.366 155 E HA 0.198 4.549 4.350 0.002 0.000 0.266 155 E C -0.877 175.662 176.600 -0.102 0.000 1.051 155 E CA -0.687 55.615 56.400 -0.163 0.000 0.884 155 E CB 0.713 30.235 29.700 -0.297 0.000 1.006 155 E HN 0.577 nan 8.360 nan 0.000 0.417 156 I N 4.607 125.147 120.570 -0.051 0.000 2.416 156 I HA 0.086 4.257 4.170 0.002 0.000 0.288 156 I C 0.389 176.510 176.117 0.006 0.000 1.051 156 I CA 0.011 61.306 61.300 -0.009 0.000 1.375 156 I CB 0.119 38.143 38.000 0.039 0.000 1.407 156 I HN 0.501 nan 8.210 nan 0.000 0.516 157 M N 5.059 124.654 119.600 -0.009 0.000 2.654 157 M HA 0.251 4.732 4.480 0.002 0.000 0.310 157 M C 0.595 176.982 176.300 0.146 0.000 1.211 157 M CA -0.776 54.516 55.300 -0.015 0.000 0.947 157 M CB 0.977 33.490 32.600 -0.145 0.000 1.647 157 M HN 0.487 nan 8.290 nan 0.000 0.481 158 D N 0.313 120.722 120.400 0.014 0.000 2.504 158 D HA 0.034 4.675 4.640 0.002 0.000 0.243 158 D C -0.884 175.509 176.300 0.155 0.000 1.203 158 D CA 0.254 54.012 54.000 -0.402 0.000 0.847 158 D CB -0.670 39.531 40.800 -0.998 0.000 0.973 158 D HN 0.431 nan 8.370 nan 0.000 0.490 159 Y N -0.374 120.061 120.300 0.226 0.000 2.441 159 Y HA 0.300 4.852 4.550 0.002 0.000 0.334 159 Y C -2.257 173.566 175.900 -0.128 0.000 1.061 159 Y CA -2.180 56.017 58.100 0.162 0.000 1.032 159 Y CB 2.160 40.762 38.460 0.236 0.000 1.266 159 Y HN -0.296 nan 8.280 nan 0.000 0.441 160 P HA -0.201 nan 4.420 nan 0.000 0.216 160 P C 1.686 178.664 177.300 -0.536 0.000 1.150 160 P CA 1.429 64.097 63.100 -0.721 0.000 0.843 160 P CB 0.313 31.689 31.700 -0.541 0.000 0.787 161 L N -2.265 118.660 121.223 -0.496 0.000 2.127 161 L HA -0.009 4.332 4.340 0.002 0.000 0.211 161 L C 1.547 178.373 176.870 -0.072 0.000 1.089 161 L CA 1.996 56.723 54.840 -0.189 0.000 0.757 161 L CB -0.441 41.592 42.059 -0.043 0.000 0.899 161 L HN -0.085 nan 8.230 nan 0.000 0.434 162 M N -0.202 119.333 119.600 -0.108 0.000 3.320 162 M HA 0.236 4.717 4.480 0.002 0.000 0.414 162 M C 0.306 176.516 176.300 -0.151 0.000 1.553 162 M CA -0.113 55.144 55.300 -0.071 0.000 0.742 162 M CB -0.031 32.533 32.600 -0.059 0.000 1.434 162 M HN 0.292 nan 8.290 nan 0.000 0.505 163 N N -0.747 117.752 118.700 -0.334 0.000 2.370 163 N HA 0.110 4.851 4.740 0.002 0.000 0.198 163 N C -0.449 174.865 175.510 -0.326 0.000 1.156 163 N CA 0.456 53.185 53.050 -0.536 0.000 0.839 163 N CB 0.058 37.611 38.487 -1.557 0.000 0.989 163 N HN 0.374 nan 8.380 nan 0.000 0.468 164 S N -1.720 113.883 115.700 -0.162 0.000 2.570 164 S HA 0.459 4.930 4.470 0.002 0.000 0.270 164 S C 0.635 175.230 174.600 -0.009 0.000 1.149 164 S CA -0.931 57.230 58.200 -0.064 0.000 0.837 164 S CB 0.405 63.560 63.200 -0.075 0.000 1.124 164 S HN -0.078 nan 8.310 nan 0.000 0.465 165 I N 1.536 122.116 120.570 0.017 0.000 2.208 165 I HA -0.199 3.973 4.170 0.002 0.000 0.245 165 I C 2.569 178.711 176.117 0.043 0.000 1.097 165 I CA 1.585 62.907 61.300 0.037 0.000 1.363 165 I CB -0.493 37.532 38.000 0.041 0.000 1.051 165 I HN 0.764 nan 8.210 nan 0.000 0.413 166 S N 0.616 116.328 115.700 0.020 0.000 2.365 166 S HA -0.203 4.268 4.470 0.002 0.000 0.225 166 S C 1.961 176.568 174.600 0.012 0.000 1.039 166 S CA 1.273 59.476 58.200 0.006 0.000 1.033 166 S CB -0.199 62.990 63.200 -0.019 0.000 0.887 166 S HN 0.361 nan 8.310 nan 0.000 0.447 167 K N 1.595 122.005 120.400 0.018 0.000 2.057 167 K HA 0.034 4.355 4.320 0.002 0.000 0.207 167 K C 2.414 179.142 176.600 0.214 0.000 1.049 167 K CA 1.245 57.572 56.287 0.065 0.000 0.931 167 K CB -0.644 31.879 32.500 0.040 0.000 0.714 167 K HN 0.386 nan 8.250 nan 0.000 0.440 168 A N 1.832 124.772 122.820 0.200 0.000 1.933 168 A HA -0.102 4.219 4.320 0.002 0.000 0.218 168 A C 2.317 180.079 177.584 0.298 0.000 1.175 168 A CA 1.077 53.288 52.037 0.290 0.000 0.628 168 A CB -0.650 18.445 19.000 0.158 0.000 0.814 168 A HN 0.159 nan 8.150 nan 0.000 0.444 169 L N -0.710 120.611 121.223 0.163 0.000 2.079 169 L HA -0.176 4.165 4.340 0.002 0.000 0.210 169 L C 2.823 179.776 176.870 0.139 0.000 1.081 169 L CA 1.138 56.059 54.840 0.134 0.000 0.752 169 L CB -0.867 41.247 42.059 0.091 0.000 0.896 169 L HN 0.516 nan 8.230 nan 0.000 0.433 170 G N -0.963 107.863 108.800 0.043 0.000 2.421 170 G HA2 -0.296 3.665 3.960 0.002 0.000 0.216 170 G HA3 -0.296 3.665 3.960 0.002 0.000 0.216 170 G C 1.315 176.200 174.900 -0.026 0.000 1.171 170 G CA 0.674 45.731 45.100 -0.071 0.000 0.775 170 G HN 0.270 nan 8.290 nan 0.000 0.543 171 Y N 1.304 121.652 120.300 0.080 0.000 2.165 171 Y HA -0.040 4.511 4.550 0.002 0.000 0.286 171 Y C 3.209 179.093 175.900 -0.026 0.000 1.155 171 Y CA 1.058 59.170 58.100 0.020 0.000 1.164 171 Y CB -0.309 38.149 38.460 -0.004 0.000 0.978 171 Y HN 0.273 nan 8.280 nan 0.000 0.513 172 A N -0.417 122.591 122.820 0.312 0.000 1.883 172 A HA -0.265 4.056 4.320 0.002 0.000 0.217 172 A C 1.753 179.417 177.584 0.134 0.000 1.186 172 A CA 2.174 54.370 52.037 0.264 0.000 0.624 172 A CB -1.020 18.066 19.000 0.142 0.000 0.822 172 A HN 0.526 nan 8.150 nan 0.000 0.444 173 H N -2.697 116.394 119.070 0.034 0.000 2.353 173 H HA -0.134 4.423 4.556 0.002 0.000 0.300 173 H C 1.842 177.185 175.328 0.026 0.000 1.090 173 H CA 2.071 58.136 56.048 0.028 0.000 1.327 173 H CB -0.381 29.398 29.762 0.028 0.000 1.383 173 H HN 0.675 nan 8.280 nan 0.000 0.508 174 Y N 0.656 120.981 120.300 0.041 0.000 2.145 174 Y HA -0.187 4.364 4.550 0.002 0.000 0.286 174 Y C 1.982 177.846 175.900 -0.060 0.000 1.145 174 Y CA 1.488 59.565 58.100 -0.040 0.000 1.148 174 Y CB -0.459 37.936 38.460 -0.109 0.000 0.981 174 Y HN 0.110 nan 8.280 nan 0.000 0.507 175 L N 0.138 121.269 121.223 -0.153 0.000 2.179 175 L HA -0.132 4.209 4.340 0.002 0.000 0.208 175 L C 0.999 177.767 176.870 -0.170 0.000 1.096 175 L CA 1.171 55.854 54.840 -0.261 0.000 0.779 175 L CB -0.637 41.261 42.059 -0.268 0.000 0.922 175 L HN 0.304 nan 8.230 nan 0.000 0.443 176 N N 1.441 120.086 118.700 -0.091 0.000 2.714 176 N HA -0.255 4.486 4.740 0.002 0.000 0.252 176 N C -0.533 174.958 175.510 -0.031 0.000 1.014 176 N CA 0.386 53.397 53.050 -0.065 0.000 0.735 176 N CB -1.131 37.300 38.487 -0.094 0.000 0.924 176 N HN 0.458 nan 8.380 nan 0.000 0.540 177 N N -0.170 118.544 118.700 0.022 0.000 2.310 177 N HA 0.363 5.104 4.740 0.002 0.000 0.292 177 N C -2.171 173.372 175.510 0.055 0.000 1.049 177 N CA -1.494 51.589 53.050 0.054 0.000 0.849 177 N CB 1.796 40.344 38.487 0.103 0.000 1.532 177 N HN -0.082 nan 8.380 nan 0.000 0.479 178 P HA 0.007 nan 4.420 nan 0.000 0.226 178 P C 0.446 177.545 177.300 -0.335 0.000 1.153 178 P CA 0.854 63.788 63.100 -0.277 0.000 0.777 178 P CB 0.036 31.426 31.700 -0.517 0.000 0.794 179 W N -1.466 119.894 121.300 0.099 0.000 3.290 179 W HA 0.262 4.924 4.660 0.002 0.000 0.287 179 W C 0.422 177.027 176.519 0.143 0.000 1.288 179 W CA -0.692 56.709 57.345 0.094 0.000 1.725 179 W CB -0.149 29.355 29.460 0.073 0.000 1.103 179 W HN -0.186 nan 8.180 nan 0.000 0.670 180 F N 2.776 122.826 119.950 0.166 0.000 2.361 180 F HA 0.366 4.894 4.527 0.002 0.000 0.364 180 F C 0.193 176.043 175.800 0.082 0.000 1.117 180 F CA -0.551 57.518 58.000 0.116 0.000 1.071 180 F CB 0.366 39.416 39.000 0.084 0.000 1.188 180 F HN -0.249 nan 8.300 nan 0.000 0.464 181 Q N 3.972 123.535 119.800 -0.395 0.000 3.146 181 Q HA 0.562 4.903 4.340 0.002 0.000 0.318 181 Q C -1.707 174.069 176.000 -0.373 0.000 0.992 181 Q CA -1.025 54.636 55.803 -0.236 0.000 0.809 181 Q CB 2.071 30.784 28.738 -0.043 0.000 1.490 181 Q HN 0.571 nan 8.270 nan 0.000 0.493 182 L N 0.409 121.553 121.223 -0.132 0.000 2.365 182 L HA 0.418 4.759 4.340 0.002 0.000 0.273 182 L C -1.247 175.621 176.870 -0.003 0.000 1.000 182 L CA -0.314 54.478 54.840 -0.080 0.000 0.819 182 L CB 1.479 43.537 42.059 -0.003 0.000 1.284 182 L HN 0.545 nan 8.230 nan 0.000 0.418 183 Y N 4.818 125.042 120.300 -0.126 0.000 2.662 183 Y HA 0.403 4.954 4.550 0.002 0.000 0.358 183 Y C -2.270 173.556 175.900 -0.123 0.000 1.041 183 Y CA -2.349 55.676 58.100 -0.124 0.000 1.184 183 Y CB 1.238 39.604 38.460 -0.156 0.000 1.114 183 Y HN 0.435 nan 8.280 nan 0.000 0.650 184 P HA -0.003 nan 4.420 nan 0.000 0.271 184 P C -0.871 176.528 177.300 0.164 0.000 1.216 184 P CA 0.239 63.400 63.100 0.102 0.000 0.776 184 P CB 1.243 32.968 31.700 0.041 0.000 0.881 185 D N 2.872 123.350 120.400 0.129 0.000 2.392 185 D HA 0.121 4.762 4.640 0.002 0.000 0.228 185 D C 1.400 177.806 176.300 0.176 0.000 1.074 185 D CA -0.601 53.520 54.000 0.201 0.000 0.838 185 D CB 0.718 41.623 40.800 0.175 0.000 1.067 185 D HN 0.296 nan 8.370 nan 0.000 0.511 186 I N 1.479 122.154 120.570 0.175 0.000 2.493 186 I HA 0.069 4.240 4.170 0.002 0.000 0.254 186 I C 1.779 177.921 176.117 0.042 0.000 1.160 186 I CA 0.754 62.099 61.300 0.077 0.000 1.445 186 I CB -0.185 37.821 38.000 0.010 0.000 1.086 186 I HN 0.318 nan 8.210 nan 0.000 0.433 187 G N 2.141 111.004 108.800 0.105 0.000 2.480 187 G HA2 -0.273 3.688 3.960 0.002 0.000 0.216 187 G HA3 -0.273 3.688 3.960 0.002 0.000 0.216 187 G C 1.325 176.323 174.900 0.164 0.000 1.200 187 G CA 1.103 46.264 45.100 0.101 0.000 0.782 187 G HN 0.408 nan 8.290 nan 0.000 0.554 188 N N 0.380 119.239 118.700 0.264 0.000 2.149 188 N HA -0.087 4.654 4.740 0.002 0.000 0.188 188 N C 1.983 177.751 175.510 0.429 0.000 1.019 188 N CA 0.729 54.026 53.050 0.412 0.000 0.857 188 N CB -0.548 38.149 38.487 0.351 0.000 0.997 188 N HN 0.237 nan 8.380 nan 0.000 0.426 189 L N 0.777 122.159 121.223 0.266 0.000 2.191 189 L HA -0.020 4.321 4.340 0.002 0.000 0.212 189 L C 1.545 178.541 176.870 0.211 0.000 1.103 189 L CA 1.476 56.448 54.840 0.220 0.000 0.769 189 L CB -0.428 41.700 42.059 0.116 0.000 0.908 189 L HN 0.013 nan 8.230 nan 0.000 0.438 190 S N -1.147 114.637 115.700 0.140 0.000 2.517 190 S HA 0.255 4.726 4.470 0.002 0.000 0.214 190 S C 1.636 176.255 174.600 0.032 0.000 0.991 190 S CA 0.405 58.640 58.200 0.058 0.000 0.906 190 S CB 0.145 63.323 63.200 -0.038 0.000 0.789 190 S HN 0.490 nan 8.310 nan 0.000 0.513 191 A N 0.042 122.883 122.820 0.035 0.000 2.278 191 A HA 0.371 4.692 4.320 0.002 0.000 0.212 191 A C 0.275 177.659 177.584 -0.333 0.000 1.213 191 A CA -0.232 51.660 52.037 -0.241 0.000 0.840 191 A CB -0.211 18.480 19.000 -0.515 0.000 0.866 191 A HN 0.514 nan 8.150 nan 0.000 0.489 192 W N -1.383 119.951 121.300 0.056 0.000 3.229 192 W HA 0.410 5.071 4.660 0.002 0.000 0.594 192 W C -0.093 176.439 176.519 0.022 0.000 1.525 192 W CA -0.339 57.043 57.345 0.061 0.000 0.876 192 W CB 0.401 29.913 29.460 0.085 0.000 3.046 192 W HN -0.037 nan 8.180 nan 0.000 0.703 193 D N 0.746 121.345 120.400 0.332 0.000 2.670 193 D HA 0.153 4.794 4.640 0.002 0.000 0.255 193 D C -0.596 175.775 176.300 0.118 0.000 1.286 193 D CA 0.072 54.170 54.000 0.164 0.000 0.830 193 D CB -0.313 40.566 40.800 0.131 0.000 1.065 193 D HN 0.088 nan 8.370 nan 0.000 0.486 194 N N 1.063 119.845 118.700 0.135 0.000 2.513 194 N HA 0.013 4.754 4.740 0.002 0.000 0.274 194 N C 0.053 175.596 175.510 0.056 0.000 1.189 194 N CA -0.048 53.051 53.050 0.083 0.000 0.975 194 N CB 1.155 39.697 38.487 0.092 0.000 1.157 194 N HN -0.019 nan 8.380 nan 0.000 0.465 195 D N 1.653 122.076 120.400 0.037 0.000 2.483 195 D HA 0.083 4.724 4.640 0.002 0.000 0.220 195 D C 1.031 177.348 176.300 0.027 0.000 1.173 195 D CA -0.311 53.706 54.000 0.028 0.000 0.964 195 D CB 0.201 41.013 40.800 0.021 0.000 1.046 195 D HN 0.127 nan 8.370 nan 0.000 0.517 196 V N 3.659 123.590 119.914 0.027 0.000 2.287 196 V HA -0.278 3.843 4.120 0.002 0.000 0.248 196 V C 2.352 178.455 176.094 0.014 0.000 1.053 196 V CA 1.536 63.849 62.300 0.021 0.000 1.027 196 V CB -0.340 31.486 31.823 0.004 0.000 0.646 196 V HN 0.524 nan 8.190 nan 0.000 0.447 197 Q N -1.148 118.659 119.800 0.012 0.000 2.123 197 Q HA -0.107 4.234 4.340 0.002 0.000 0.199 197 Q C 2.154 178.168 176.000 0.023 0.000 0.966 197 Q CA 1.291 57.104 55.803 0.016 0.000 0.845 197 Q CB -0.632 28.115 28.738 0.016 0.000 0.907 197 Q HN 0.556 nan 8.270 nan 0.000 0.439 198 M N 1.109 120.722 119.600 0.022 0.000 2.073 198 M HA -0.201 4.280 4.480 0.002 0.000 0.258 198 M C 1.570 177.887 176.300 0.027 0.000 1.070 198 M CA 1.731 57.046 55.300 0.024 0.000 1.103 198 M CB -0.317 32.296 32.600 0.021 0.000 1.321 198 M HN 0.117 nan 8.290 nan 0.000 0.405 199 E N 0.461 120.677 120.200 0.026 0.000 2.070 199 E HA -0.219 4.132 4.350 0.002 0.000 0.197 199 E C 2.191 178.809 176.600 0.031 0.000 1.004 199 E CA 1.510 57.927 56.400 0.029 0.000 0.805 199 E CB -0.634 29.082 29.700 0.028 0.000 0.744 199 E HN 0.583 nan 8.360 nan 0.000 0.451 200 L N 0.672 121.910 121.223 0.024 0.000 2.046 200 L HA -0.231 4.110 4.340 0.002 0.000 0.208 200 L C 2.870 179.755 176.870 0.025 0.000 1.077 200 L CA 1.316 56.166 54.840 0.016 0.000 0.747 200 L CB -0.380 41.688 42.059 0.014 0.000 0.896 200 L HN 0.183 nan 8.230 nan 0.000 0.432 201 Q N -0.276 119.546 119.800 0.036 0.000 2.046 201 Q HA -0.198 4.143 4.340 0.002 0.000 0.200 201 Q C 2.340 178.369 176.000 0.047 0.000 0.975 201 Q CA 1.523 57.352 55.803 0.043 0.000 0.836 201 Q CB -0.062 28.701 28.738 0.042 0.000 0.896 201 Q HN 0.517 nan 8.270 nan 0.000 0.428 202 A N 0.248 123.097 122.820 0.049 0.000 1.917 202 A HA -0.151 4.170 4.320 0.002 0.000 0.219 202 A C 2.097 179.735 177.584 0.091 0.000 1.182 202 A CA 1.765 53.840 52.037 0.063 0.000 0.633 202 A CB -1.050 17.984 19.000 0.056 0.000 0.819 202 A HN 0.563 nan 8.150 nan 0.000 0.448 203 G N -1.115 107.736 108.800 0.085 0.000 2.985 203 G HA2 0.109 4.070 3.960 0.002 0.000 0.209 203 G HA3 0.109 4.070 3.960 0.002 0.000 0.209 203 G C 1.240 176.201 174.900 0.102 0.000 1.165 203 G CA 0.377 45.551 45.100 0.123 0.000 0.776 203 G HN 0.319 nan 8.290 nan 0.000 0.541 204 I N 2.287 122.892 120.570 0.058 0.000 2.145 204 I HA -0.177 3.995 4.170 0.002 0.000 0.244 204 I C 2.741 178.866 176.117 0.012 0.000 1.075 204 I CA 1.733 63.058 61.300 0.042 0.000 1.332 204 I CB -1.014 37.018 38.000 0.054 0.000 1.033 204 I HN 0.250 nan 8.210 nan 0.000 0.410 205 G N -0.994 107.768 108.800 -0.063 0.000 2.586 205 G HA2 -0.212 3.749 3.960 0.002 0.000 0.215 205 G HA3 -0.212 3.749 3.960 0.002 0.000 0.215 205 G C 1.292 175.970 174.900 -0.370 0.000 1.128 205 G CA 0.468 45.437 45.100 -0.219 0.000 0.774 205 G HN 0.527 nan 8.290 nan 0.000 0.543 206 H N -1.017 118.063 119.070 0.016 0.000 3.058 206 H HA 0.273 4.830 4.556 0.002 0.000 0.266 206 H C 0.474 175.789 175.328 -0.021 0.000 1.135 206 H CA -0.492 55.556 56.048 -0.000 0.000 1.174 206 H CB 0.931 30.706 29.762 0.022 0.000 1.581 206 H HN 0.255 nan 8.280 nan 0.000 0.553 207 I N 2.891 123.505 120.570 0.073 0.000 2.379 207 I HA -0.038 4.133 4.170 0.002 0.000 0.290 207 I C 1.600 177.747 176.117 0.051 0.000 1.063 207 I CA -0.128 61.172 61.300 0.002 0.000 1.351 207 I CB 1.407 39.330 38.000 -0.128 0.000 1.410 207 I HN -0.065 nan 8.210 nan 0.000 0.505 208 V N 3.137 123.028 119.914 -0.038 0.000 3.565 208 V HA 0.604 4.725 4.120 0.002 0.000 0.260 208 V C 0.643 176.644 176.094 -0.155 0.000 1.231 208 V CA 0.433 62.697 62.300 -0.060 0.000 1.100 208 V CB -0.056 31.711 31.823 -0.093 0.000 0.807 208 V HN 0.732 nan 8.190 nan 0.000 0.454 209 A N -0.692 121.927 122.820 -0.336 0.000 2.601 209 A HA 0.799 5.120 4.320 0.002 0.000 0.291 209 A C -1.430 175.885 177.584 -0.447 0.000 1.075 209 A CA -0.300 51.421 52.037 -0.527 0.000 0.671 209 A CB 1.904 20.151 19.000 -1.256 0.000 1.277 209 A HN 0.550 nan 8.150 nan 0.000 0.417 210 V N 1.735 121.563 119.914 -0.143 0.000 2.569 210 V HA 0.356 4.477 4.120 0.002 0.000 0.301 210 V C -0.575 175.831 176.094 0.520 0.000 1.044 210 V CA -0.394 61.973 62.300 0.111 0.000 0.874 210 V CB 1.583 33.314 31.823 -0.153 0.000 1.002 210 V HN 0.932 nan 8.190 nan 0.000 0.424 211 H N 2.762 122.098 119.070 0.444 0.000 2.646 211 H HA 0.474 5.031 4.556 0.002 0.000 0.325 211 H C -0.734 174.811 175.328 0.363 0.000 1.075 211 H CA -0.442 55.818 56.048 0.353 0.000 1.421 211 H CB 1.847 31.712 29.762 0.171 0.000 1.461 211 H HN 0.416 nan 8.280 nan 0.000 0.525 212 V N 5.862 126.061 119.914 0.476 0.000 2.313 212 V HA 0.228 4.349 4.120 0.002 0.000 0.278 212 V C -0.231 176.226 176.094 0.606 0.000 1.017 212 V CA -0.431 62.236 62.300 0.611 0.000 0.823 212 V CB 0.732 32.974 31.823 0.699 0.000 1.010 212 V HN 0.761 nan 8.190 nan 0.000 0.443 213 K N 1.988 122.727 120.400 0.566 0.000 2.575 213 K HA 0.656 4.977 4.320 0.002 0.000 0.279 213 K C -1.625 175.167 176.600 0.320 0.000 0.969 213 K CA -0.936 55.521 56.287 0.283 0.000 0.868 213 K CB 2.418 34.960 32.500 0.071 0.000 1.457 213 K HN 0.306 nan 8.250 nan 0.000 0.426 214 D N 0.941 121.360 120.400 0.031 0.000 2.253 214 D HA 0.503 5.144 4.640 0.002 0.000 0.249 214 D C -0.905 175.393 176.300 -0.002 0.000 1.049 214 D CA 0.227 54.307 54.000 0.134 0.000 0.929 214 D CB 1.799 42.674 40.800 0.124 0.000 1.176 214 D HN 0.704 nan 8.370 nan 0.000 0.437 215 T N -1.261 113.277 114.554 -0.026 0.000 2.787 215 T HA 0.706 5.057 4.350 0.002 0.000 0.297 215 T C -0.676 173.933 174.700 -0.152 0.000 1.221 215 T CA -0.991 61.047 62.100 -0.104 0.000 1.006 215 T CB 1.723 70.513 68.868 -0.130 0.000 1.328 215 T HN 0.256 nan 8.240 nan 0.000 0.509 216 K N 0.603 120.853 120.400 -0.249 0.000 2.435 216 K HA 0.611 4.932 4.320 0.002 0.000 0.251 216 K C -3.054 173.299 176.600 -0.412 0.000 0.954 216 K CA -2.497 53.639 56.287 -0.251 0.000 0.820 216 K CB 2.043 34.431 32.500 -0.187 0.000 1.292 216 K HN 0.320 nan 8.250 nan 0.000 0.436 217 P HA -0.068 nan 4.420 nan 0.000 0.256 217 P C 0.449 177.447 177.300 -0.503 0.000 1.173 217 P CA 1.302 64.142 63.100 -0.433 0.000 0.768 217 P CB 0.223 31.772 31.700 -0.251 0.000 0.758 218 G N 1.971 110.282 108.800 -0.815 0.000 2.176 218 G HA2 -0.209 3.752 3.960 0.002 0.000 0.253 218 G HA3 -0.209 3.752 3.960 0.002 0.000 0.253 218 G C -0.032 174.552 174.900 -0.526 0.000 0.979 218 G CA -0.084 44.676 45.100 -0.567 0.000 0.641 218 G HN 0.516 nan 8.290 nan 0.000 0.530 219 V N 0.966 120.455 119.914 -0.708 0.000 2.325 219 V HA 0.605 4.726 4.120 0.002 0.000 0.280 219 V C 0.374 176.175 176.094 -0.488 0.000 1.016 219 V CA -0.530 61.529 62.300 -0.401 0.000 0.818 219 V CB 0.847 32.524 31.823 -0.243 0.000 1.019 219 V HN 0.211 nan 8.190 nan 0.000 0.434 220 F N 2.014 121.912 119.950 -0.086 0.000 2.695 220 F HA 0.428 4.956 4.527 0.002 0.000 0.303 220 F C 1.034 176.817 175.800 -0.029 0.000 1.091 220 F CA -0.123 57.852 58.000 -0.041 0.000 1.300 220 F CB 0.501 39.502 39.000 0.001 0.000 1.071 220 F HN 0.263 nan 8.300 nan 0.000 0.578 221 K N 0.869 121.282 120.400 0.022 0.000 2.477 221 K HA 0.189 4.510 4.320 0.002 0.000 0.255 221 K C -0.388 176.120 176.600 -0.152 0.000 0.952 221 K CA -0.915 55.278 56.287 -0.157 0.000 0.826 221 K CB 1.805 34.066 32.500 -0.399 0.000 1.331 221 K HN 0.050 nan 8.250 nan 0.000 0.437 222 N N -0.168 118.461 118.700 -0.118 0.000 2.712 222 N HA -0.180 4.561 4.740 0.002 0.000 0.263 222 N C -0.807 174.685 175.510 -0.030 0.000 0.954 222 N CA 0.429 53.500 53.050 0.035 0.000 0.812 222 N CB -1.574 36.912 38.487 -0.001 0.000 0.912 222 N HN 0.149 nan 8.380 nan 0.000 0.551 223 V N 0.767 120.650 119.914 -0.052 0.000 2.385 223 V HA 0.283 4.404 4.120 0.002 0.000 0.269 223 V C -1.625 174.370 176.094 -0.165 0.000 1.043 223 V CA -1.398 60.845 62.300 -0.095 0.000 0.906 223 V CB 1.137 32.902 31.823 -0.096 0.000 0.995 223 V HN 0.226 nan 8.190 nan 0.000 0.467 224 P HA 0.053 nan 4.420 nan 0.000 0.266 224 P C -0.289 176.841 177.300 -0.283 0.000 1.195 224 P CA -0.181 62.803 63.100 -0.194 0.000 0.768 224 P CB 0.195 31.825 31.700 -0.118 0.000 0.838 225 F N 2.063 121.772 119.950 -0.401 0.000 2.593 225 F HA 0.203 4.731 4.527 0.002 0.000 0.393 225 F C 1.948 177.206 175.800 -0.904 0.000 1.037 225 F CA 2.233 59.746 58.000 -0.812 0.000 1.195 225 F CB -0.744 37.421 39.000 -1.391 0.000 1.034 225 F HN 0.676 nan 8.300 nan 0.000 0.552 226 G N 2.574 111.271 108.800 -0.172 0.000 2.213 226 G HA2 -0.302 3.659 3.960 0.002 0.000 0.236 226 G HA3 -0.302 3.659 3.960 0.002 0.000 0.236 226 G C 1.008 176.004 174.900 0.160 0.000 0.991 226 G CA 0.237 45.474 45.100 0.230 0.000 0.629 226 G HN 0.596 nan 8.290 nan 0.000 0.517 227 E N 0.465 120.692 120.200 0.045 0.000 2.447 227 E HA 0.328 4.679 4.350 0.002 0.000 0.195 227 E C 1.840 178.458 176.600 0.030 0.000 1.028 227 E CA 0.304 56.721 56.400 0.029 0.000 0.876 227 E CB 0.346 30.033 29.700 -0.021 0.000 0.885 227 E HN 0.557 nan 8.360 nan 0.000 0.500 228 G N 0.328 109.162 108.800 0.057 0.000 2.641 228 G HA2 0.206 4.167 3.960 0.002 0.000 0.239 228 G HA3 0.206 4.167 3.960 0.002 0.000 0.239 228 G C 0.869 175.798 174.900 0.048 0.000 1.402 228 G CA -0.012 45.103 45.100 0.025 0.000 1.046 228 G HN 0.085 nan 8.290 nan 0.000 0.565 229 V N -2.345 117.568 119.914 -0.002 0.000 3.650 229 V HA 0.254 4.375 4.120 0.002 0.000 0.271 229 V C 0.781 176.856 176.094 -0.032 0.000 1.281 229 V CA -0.234 62.059 62.300 -0.012 0.000 1.120 229 V CB -0.274 31.521 31.823 -0.046 0.000 0.856 229 V HN 0.219 nan 8.190 nan 0.000 0.443 230 V N 2.979 122.848 119.914 -0.075 0.000 2.540 230 V HA 0.108 4.229 4.120 0.002 0.000 0.297 230 V C 0.396 176.351 176.094 -0.232 0.000 1.024 230 V CA 0.577 62.705 62.300 -0.286 0.000 1.105 230 V CB 0.532 31.956 31.823 -0.665 0.000 0.938 230 V HN 0.501 nan 8.190 nan 0.000 0.482 231 D N 4.408 124.683 120.400 -0.209 0.000 2.468 231 D HA 0.202 4.843 4.640 0.002 0.000 0.218 231 D C 0.644 176.838 176.300 -0.177 0.000 1.155 231 D CA -0.150 53.798 54.000 -0.085 0.000 0.924 231 D CB 0.412 41.185 40.800 -0.044 0.000 1.029 231 D HN 0.393 nan 8.370 nan 0.000 0.515 232 F N 1.583 121.499 119.950 -0.057 0.000 2.146 232 F HA -0.068 4.460 4.527 0.002 0.000 0.298 232 F C 2.260 177.851 175.800 -0.348 0.000 1.096 232 F CA 0.878 58.710 58.000 -0.281 0.000 1.275 232 F CB 0.023 38.981 39.000 -0.071 0.000 1.008 232 F HN 0.359 nan 8.300 nan 0.000 0.480 233 E N -0.308 119.956 120.200 0.108 0.000 2.153 233 E HA -0.217 4.134 4.350 0.002 0.000 0.194 233 E C 2.223 178.876 176.600 0.088 0.000 0.988 233 E CA 0.894 57.376 56.400 0.137 0.000 0.811 233 E CB -0.135 29.619 29.700 0.090 0.000 0.746 233 E HN 0.285 nan 8.360 nan 0.000 0.466 234 R N 0.084 120.596 120.500 0.021 0.000 2.062 234 R HA -0.078 4.263 4.340 0.002 0.000 0.229 234 R C 2.321 178.624 176.300 0.007 0.000 1.128 234 R CA 1.383 57.492 56.100 0.016 0.000 0.960 234 R CB -0.270 30.029 30.300 -0.003 0.000 0.855 234 R HN 0.203 nan 8.270 nan 0.000 0.432 235 C N 0.022 119.269 119.300 -0.088 0.000 2.429 235 C HA -0.077 4.384 4.460 0.002 0.000 0.277 235 C C 2.323 177.352 174.990 0.065 0.000 1.262 235 C CA 0.383 59.348 59.018 -0.089 0.000 1.733 235 C CB -1.048 26.539 27.740 -0.254 0.000 2.010 235 C HN 0.424 nan 8.230 nan 0.000 0.483 236 F N 1.623 121.657 119.950 0.139 0.000 2.186 236 F HA -0.097 4.431 4.527 0.002 0.000 0.299 236 F C 2.481 178.352 175.800 0.119 0.000 1.090 236 F CA 1.656 59.739 58.000 0.138 0.000 1.307 236 F CB -1.229 37.808 39.000 0.063 0.000 1.019 236 F HN 0.458 nan 8.300 nan 0.000 0.489 237 E N -0.353 119.999 120.200 0.255 0.000 2.107 237 E HA -0.152 4.199 4.350 0.002 0.000 0.191 237 E C 1.813 178.499 176.600 0.144 0.000 0.982 237 E CA 1.769 58.270 56.400 0.167 0.000 0.809 237 E CB -0.615 29.153 29.700 0.114 0.000 0.756 237 E HN 0.260 nan 8.360 nan 0.000 0.459 238 T N 1.867 116.497 114.554 0.127 0.000 2.652 238 T HA -0.136 4.215 4.350 0.002 0.000 0.267 238 T C 1.932 176.716 174.700 0.139 0.000 1.039 238 T CA 1.595 63.759 62.100 0.106 0.000 1.153 238 T CB -0.274 68.638 68.868 0.074 0.000 0.863 238 T HN 0.129 nan 8.240 nan 0.000 0.428 239 L N 0.491 121.831 121.223 0.196 0.000 2.046 239 L HA -0.097 4.244 4.340 0.002 0.000 0.208 239 L C 2.624 179.669 176.870 0.292 0.000 1.077 239 L CA 1.236 56.225 54.840 0.250 0.000 0.747 239 L CB -0.426 41.837 42.059 0.340 0.000 0.896 239 L HN 0.175 nan 8.230 nan 0.000 0.432 240 K N -0.058 120.506 120.400 0.272 0.000 2.009 240 K HA -0.201 4.120 4.320 0.002 0.000 0.210 240 K C 2.184 178.868 176.600 0.141 0.000 1.049 240 K CA 1.472 57.880 56.287 0.202 0.000 0.929 240 K CB -0.110 32.487 32.500 0.162 0.000 0.714 240 K HN 0.176 nan 8.250 nan 0.000 0.440 241 Q N -0.029 119.843 119.800 0.120 0.000 2.224 241 Q HA -0.020 4.321 4.340 0.002 0.000 0.203 241 Q C 1.944 177.993 176.000 0.083 0.000 0.970 241 Q CA 1.337 57.192 55.803 0.086 0.000 0.865 241 Q CB 0.072 28.853 28.738 0.072 0.000 0.922 241 Q HN 0.281 nan 8.270 nan 0.000 0.445 242 S N -0.677 115.084 115.700 0.103 0.000 2.562 242 S HA 0.175 4.646 4.470 0.002 0.000 0.221 242 S C 1.205 175.865 174.600 0.099 0.000 0.975 242 S CA 0.642 58.897 58.200 0.092 0.000 0.918 242 S CB 0.399 63.657 63.200 0.095 0.000 0.772 242 S HN 0.610 nan 8.310 nan 0.000 0.531 243 G N 0.998 109.867 108.800 0.115 0.000 2.130 243 G HA2 -0.284 3.677 3.960 0.002 0.000 0.216 243 G HA3 -0.284 3.677 3.960 0.002 0.000 0.216 243 G C -0.159 174.813 174.900 0.120 0.000 0.999 243 G CA -0.314 44.841 45.100 0.092 0.000 0.686 243 G HN 0.507 nan 8.290 nan 0.000 0.515 244 Y N 0.329 120.661 120.300 0.053 0.000 2.465 244 Y HA 0.412 4.963 4.550 0.002 0.000 0.331 244 Y C 1.141 177.074 175.900 0.055 0.000 1.102 244 Y CA 0.064 58.190 58.100 0.043 0.000 1.358 244 Y CB 0.579 39.077 38.460 0.064 0.000 1.213 244 Y HN 0.213 nan 8.280 nan 0.000 0.525 245 C N 5.421 124.348 119.300 -0.622 0.000 3.115 245 C HA 0.461 4.922 4.460 0.002 0.000 0.277 245 C C 1.197 175.798 174.990 -0.649 0.000 1.460 245 C CA -0.130 58.602 59.018 -0.478 0.000 1.789 245 C CB -0.935 26.668 27.740 -0.229 0.000 2.674 245 C HN 1.083 nan 8.230 nan 0.000 0.582 246 G N 1.853 109.809 108.800 -1.408 0.000 2.568 246 G HA2 0.603 4.564 3.960 0.002 0.000 0.293 246 G HA3 0.603 4.564 3.960 0.002 0.000 0.293 246 G C -2.666 172.026 174.900 -0.347 0.000 1.347 246 G CA -0.735 43.906 45.100 -0.765 0.000 1.039 246 G HN 0.094 nan 8.290 nan 0.000 0.523 247 P HA 0.261 nan 4.420 nan 0.000 0.276 247 P C -1.629 175.800 177.300 0.215 0.000 1.244 247 P CA -0.155 63.051 63.100 0.177 0.000 0.801 247 P CB 0.829 32.574 31.700 0.075 0.000 1.006 248 Y N 0.410 120.979 120.300 0.447 0.000 2.376 248 Y HA 0.385 4.936 4.550 0.002 0.000 0.340 248 Y C 0.289 176.444 175.900 0.425 0.000 0.965 248 Y CA -0.945 57.412 58.100 0.428 0.000 1.078 248 Y CB 1.975 40.631 38.460 0.326 0.000 1.193 248 Y HN 0.150 nan 8.280 nan 0.000 0.452 249 L N 5.783 127.344 121.223 0.562 0.000 2.305 249 L HA 0.536 4.877 4.340 0.002 0.000 0.284 249 L C -0.891 176.109 176.870 0.216 0.000 1.013 249 L CA -0.580 54.474 54.840 0.356 0.000 0.819 249 L CB 0.903 43.266 42.059 0.506 0.000 1.227 249 L HN 0.698 nan 8.230 nan 0.000 0.417 250 I N 4.758 125.390 120.570 0.104 0.000 2.379 250 I HA 0.151 4.322 4.170 0.002 0.000 0.290 250 I C 0.504 176.573 176.117 -0.080 0.000 1.063 250 I CA 0.043 61.408 61.300 0.108 0.000 1.351 250 I CB 0.903 38.981 38.000 0.130 0.000 1.410 250 I HN 0.596 nan 8.210 nan 0.000 0.505 251 E N 8.759 128.862 120.200 -0.160 0.000 2.115 251 E HA 0.568 4.919 4.350 0.002 0.000 0.282 251 E C -1.033 175.181 176.600 -0.644 0.000 0.987 251 E CA -0.436 55.620 56.400 -0.572 0.000 0.797 251 E CB 0.749 29.983 29.700 -0.776 0.000 1.086 251 E HN 0.500 nan 8.360 nan 0.000 0.397 252 M N 2.679 121.822 119.600 -0.761 0.000 2.721 252 M HA 0.418 4.899 4.480 0.002 0.000 0.271 252 M C -0.968 174.901 176.300 -0.717 0.000 1.259 252 M CA -0.797 54.087 55.300 -0.693 0.000 0.835 252 M CB 1.660 34.177 32.600 -0.138 0.000 1.689 252 M HN 0.408 nan 8.290 nan 0.000 0.470 253 W N 0.899 122.244 121.300 0.075 0.000 1.658 253 W HA 0.259 4.920 4.660 0.002 0.000 0.325 253 W C 0.593 177.129 176.519 0.027 0.000 0.833 253 W CA -0.423 56.963 57.345 0.069 0.000 2.665 253 W CB 0.464 29.962 29.460 0.063 0.000 1.615 253 W HN 0.873 nan 8.180 nan 0.000 0.589 254 S N -1.493 114.285 115.700 0.130 0.000 2.515 254 S HA -0.194 4.277 4.470 0.002 0.000 0.231 254 S C 1.417 176.051 174.600 0.057 0.000 0.987 254 S CA 0.929 59.181 58.200 0.087 0.000 0.936 254 S CB -0.074 63.157 63.200 0.052 0.000 0.766 254 S HN 0.408 nan 8.310 nan 0.000 0.528 255 E N 2.198 122.425 120.200 0.046 0.000 2.200 255 E HA -0.260 4.091 4.350 0.002 0.000 0.211 255 E C 0.416 177.035 176.600 0.031 0.000 1.048 255 E CA 1.788 58.200 56.400 0.021 0.000 0.851 255 E CB -0.340 29.375 29.700 0.025 0.000 0.747 255 E HN 0.761 nan 8.360 nan 0.000 0.462 256 T N -1.689 112.900 114.554 0.059 0.000 3.390 256 T HA 0.755 5.106 4.350 0.002 0.000 0.315 256 T C -0.445 174.283 174.700 0.047 0.000 1.799 256 T CA -0.268 61.859 62.100 0.045 0.000 1.553 256 T CB 1.144 70.039 68.868 0.045 0.000 1.002 256 T HN 0.304 nan 8.240 nan 0.000 0.715 257 A N 0.797 123.641 122.820 0.040 0.000 2.486 257 A HA 0.767 5.088 4.320 0.002 0.000 0.289 257 A C 1.112 178.710 177.584 0.023 0.000 1.176 257 A CA -0.715 51.343 52.037 0.035 0.000 0.757 257 A CB 1.147 20.173 19.000 0.044 0.000 1.337 257 A HN 0.273 nan 8.150 nan 0.000 0.423 258 E N 0.072 120.284 120.200 0.020 0.000 2.021 258 E HA -0.177 4.174 4.350 0.002 0.000 0.200 258 E C -0.467 176.142 176.600 0.014 0.000 1.015 258 E CA 1.515 57.924 56.400 0.015 0.000 0.824 258 E CB 0.132 29.840 29.700 0.013 0.000 0.762 258 E HN 0.584 nan 8.360 nan 0.000 0.454 259 D N -0.627 119.783 120.400 0.017 0.000 2.438 259 D HA 0.126 4.767 4.640 0.002 0.000 0.257 259 D C -1.880 174.432 176.300 0.021 0.000 1.148 259 D CA -2.059 51.951 54.000 0.017 0.000 0.902 259 D CB 1.294 42.104 40.800 0.016 0.000 1.062 259 D HN -0.101 nan 8.370 nan 0.000 0.518 260 P HA -0.185 nan 4.420 nan 0.000 0.214 260 P C 1.220 178.534 177.300 0.023 0.000 1.163 260 P CA 1.174 64.285 63.100 0.018 0.000 0.889 260 P CB 0.297 32.001 31.700 0.005 0.000 0.790 261 A N 0.461 123.295 122.820 0.022 0.000 1.908 261 A HA -0.133 4.188 4.320 0.002 0.000 0.218 261 A C 2.521 180.133 177.584 0.047 0.000 1.181 261 A CA 2.618 54.677 52.037 0.037 0.000 0.627 261 A CB -1.610 17.408 19.000 0.030 0.000 0.818 261 A HN 0.252 nan 8.150 nan 0.000 0.445 262 A N -0.543 122.298 122.820 0.035 0.000 1.898 262 A HA -0.122 4.200 4.320 0.002 0.000 0.216 262 A C 1.929 179.538 177.584 0.042 0.000 1.181 262 A CA 1.601 53.659 52.037 0.035 0.000 0.620 262 A CB -0.416 18.600 19.000 0.026 0.000 0.819 262 A HN 0.479 nan 8.150 nan 0.000 0.442 263 E N 0.067 120.293 120.200 0.043 0.000 2.085 263 E HA -0.170 4.181 4.350 0.002 0.000 0.194 263 E C 2.327 178.968 176.600 0.069 0.000 0.994 263 E CA 1.811 58.241 56.400 0.050 0.000 0.801 263 E CB -0.897 28.832 29.700 0.048 0.000 0.743 263 E HN 0.676 nan 8.360 nan 0.000 0.453 264 V N -0.713 119.249 119.914 0.080 0.000 2.548 264 V HA -0.007 4.114 4.120 0.002 0.000 0.249 264 V C 2.339 178.534 176.094 0.168 0.000 1.055 264 V CA 1.647 64.023 62.300 0.126 0.000 1.065 264 V CB -0.832 31.058 31.823 0.111 0.000 0.681 264 V HN 0.139 nan 8.190 nan 0.000 0.462 265 A N 0.293 123.181 122.820 0.114 0.000 1.902 265 A HA -0.189 4.132 4.320 0.002 0.000 0.217 265 A C 2.415 180.025 177.584 0.043 0.000 1.181 265 A CA 2.252 54.327 52.037 0.064 0.000 0.623 265 A CB -0.653 18.370 19.000 0.038 0.000 0.818 265 A HN 0.580 nan 8.150 nan 0.000 0.443 266 K N -0.604 119.827 120.400 0.052 0.000 2.002 266 K HA -0.081 4.241 4.320 0.002 0.000 0.209 266 K C 2.305 178.944 176.600 0.065 0.000 1.048 266 K CA 1.114 57.434 56.287 0.055 0.000 0.930 266 K CB -0.313 32.217 32.500 0.049 0.000 0.714 266 K HN 0.402 nan 8.250 nan 0.000 0.438 267 A N 1.708 124.556 122.820 0.047 0.000 1.908 267 A HA -0.221 4.100 4.320 0.002 0.000 0.218 267 A C 2.103 179.655 177.584 -0.054 0.000 1.181 267 A CA 1.627 53.646 52.037 -0.030 0.000 0.627 267 A CB -0.592 18.440 19.000 0.053 0.000 0.818 267 A HN 0.337 nan 8.150 nan 0.000 0.445 268 R N -0.242 120.278 120.500 0.033 0.000 2.080 268 R HA -0.194 4.147 4.340 0.002 0.000 0.236 268 R C 1.394 177.647 176.300 -0.077 0.000 1.137 268 R CA 2.111 58.201 56.100 -0.016 0.000 0.943 268 R CB -0.503 29.743 30.300 -0.089 0.000 0.846 268 R HN 0.468 nan 8.270 nan 0.000 0.431 269 D N -0.586 119.787 120.400 -0.045 0.000 2.144 269 D HA -0.189 4.452 4.640 0.002 0.000 0.200 269 D C 1.508 177.790 176.300 -0.029 0.000 0.978 269 D CA 1.014 54.984 54.000 -0.050 0.000 0.833 269 D CB -0.510 40.276 40.800 -0.024 0.000 0.961 269 D HN 0.387 nan 8.370 nan 0.000 0.470 270 W N 1.517 122.714 121.300 -0.172 0.000 2.355 270 W HA -0.217 4.444 4.660 0.002 0.000 0.309 270 W C 2.207 178.567 176.519 -0.266 0.000 1.206 270 W CA 1.260 58.485 57.345 -0.200 0.000 1.284 270 W CB -0.245 29.084 29.460 -0.217 0.000 1.145 270 W HN -0.249 nan 8.180 nan 0.000 0.502 271 V N 0.983 120.886 119.914 -0.018 0.000 2.295 271 V HA -0.326 3.795 4.120 0.002 0.000 0.246 271 V C 2.176 178.133 176.094 -0.229 0.000 1.049 271 V CA 2.381 64.601 62.300 -0.134 0.000 1.024 271 V CB -0.881 30.846 31.823 -0.160 0.000 0.648 271 V HN 0.130 nan 8.190 nan 0.000 0.447 272 K N 0.104 120.372 120.400 -0.220 0.000 2.209 272 K HA -0.093 4.228 4.320 0.002 0.000 0.204 272 K C 2.213 178.672 176.600 -0.235 0.000 1.048 272 K CA 1.305 57.445 56.287 -0.244 0.000 0.940 272 K CB -0.356 32.026 32.500 -0.197 0.000 0.729 272 K HN 0.500 nan 8.250 nan 0.000 0.451 273 A N 1.178 123.851 122.820 -0.246 0.000 1.898 273 A HA -0.136 4.185 4.320 0.002 0.000 0.216 273 A C 2.051 179.480 177.584 -0.259 0.000 1.181 273 A CA 1.250 53.136 52.037 -0.252 0.000 0.620 273 A CB -0.288 18.534 19.000 -0.296 0.000 0.819 273 A HN 0.073 nan 8.150 nan 0.000 0.442 274 R N -0.651 119.653 120.500 -0.327 0.000 2.091 274 R HA -0.054 4.287 4.340 0.002 0.000 0.238 274 R C 2.238 178.551 176.300 0.023 0.000 1.136 274 R CA 2.041 58.052 56.100 -0.148 0.000 0.959 274 R CB -0.548 29.705 30.300 -0.078 0.000 0.856 274 R HN 0.637 nan 8.270 nan 0.000 0.437 275 M N -0.942 118.548 119.600 -0.184 0.000 2.086 275 M HA -0.136 4.345 4.480 0.002 0.000 0.261 275 M C 2.296 178.493 176.300 -0.172 0.000 1.067 275 M CA 1.928 57.017 55.300 -0.351 0.000 1.116 275 M CB -0.349 31.867 32.600 -0.639 0.000 1.348 275 M HN 0.261 nan 8.290 nan 0.000 0.407 276 A N 0.073 122.798 122.820 -0.160 0.000 1.940 276 A HA -0.162 4.160 4.320 0.002 0.000 0.219 276 A C 2.141 179.685 177.584 -0.067 0.000 1.176 276 A CA 1.508 53.479 52.037 -0.109 0.000 0.631 276 A CB -0.478 18.455 19.000 -0.112 0.000 0.814 276 A HN 0.245 nan 8.150 nan 0.000 0.446 277 K N -0.199 120.165 120.400 -0.061 0.000 2.209 277 K HA -0.001 4.320 4.320 0.002 0.000 0.204 277 K C 1.692 178.297 176.600 0.009 0.000 1.048 277 K CA 1.190 57.459 56.287 -0.029 0.000 0.940 277 K CB -0.503 31.975 32.500 -0.037 0.000 0.729 277 K HN 0.470 nan 8.250 nan 0.000 0.451 278 A N -0.615 122.224 122.820 0.033 0.000 2.345 278 A HA 0.353 4.674 4.320 0.002 0.000 0.225 278 A C 1.190 178.802 177.584 0.047 0.000 1.243 278 A CA 0.840 52.921 52.037 0.073 0.000 0.875 278 A CB 0.051 19.153 19.000 0.171 0.000 0.929 278 A HN 0.320 nan 8.150 nan 0.000 0.502 279 G N -1.483 107.324 108.800 0.010 0.000 2.176 279 G HA2 -0.225 3.736 3.960 0.002 0.000 0.232 279 G HA3 -0.225 3.736 3.960 0.002 0.000 0.232 279 G C 0.286 175.178 174.900 -0.013 0.000 0.986 279 G CA 0.299 45.402 45.100 0.004 0.000 0.643 279 G HN 0.365 nan 8.290 nan 0.000 0.522 280 M N 0.000 119.577 119.600 -0.039 0.000 2.572 280 M HA 0.000 4.481 4.480 0.002 0.000 0.227 280 M CA 0.000 55.257 55.300 -0.072 0.000 0.988 280 M CB 0.000 32.512 32.600 -0.146 0.000 1.302 280 M HN 0.000 nan 8.290 nan 0.000 0.411