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 2vlz_1_A DATA FIRST_RESID 1 DATA SEQUENCE GLSDGEWQQV LNVWGKVEAD IAGHGQEVLI RLFTGHPETL EKFDKFKHLK DATA SEQUENCE TEAEMKASED LKKHGTVVLT ALGGILKKKG HHEAELKPLA QSHATKHKIP DATA SEQUENCE IKYLEFISDA IIHVLHSKHP GDFGADAQGA MTKALELFRN DIAAKYKELG DATA SEQUENCE FQG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 1 G C 0.000 174.864 174.900 -0.060 0.000 0.946 1 G CA 0.000 45.102 45.100 0.004 0.000 0.502 2 L N 1.316 122.472 121.223 -0.111 0.000 2.343 2 L HA 0.626 4.968 4.340 0.003 0.000 0.275 2 L C 1.322 178.109 176.870 -0.138 0.000 1.056 2 L CA -0.419 54.210 54.840 -0.351 0.000 0.804 2 L CB 1.688 43.055 42.059 -1.154 0.000 1.203 2 L HN 0.813 nan 8.230 nan 0.000 0.440 3 S N 0.054 115.683 115.700 -0.119 0.000 2.600 3 S HA 0.117 4.588 4.470 0.003 0.000 0.265 3 S C 0.699 175.355 174.600 0.093 0.000 1.325 3 S CA -0.572 57.632 58.200 0.007 0.000 1.002 3 S CB 0.604 63.797 63.200 -0.013 0.000 0.921 3 S HN 0.626 nan 8.310 nan 0.000 0.554 4 D N 2.043 122.536 120.400 0.154 0.000 2.133 4 D HA -0.089 4.553 4.640 0.003 0.000 0.195 4 D C 2.088 178.476 176.300 0.147 0.000 0.997 4 D CA 1.858 55.974 54.000 0.193 0.000 0.840 4 D CB -1.063 39.811 40.800 0.122 0.000 0.947 4 D HN 0.800 nan 8.370 nan 0.000 0.452 5 G N 0.759 109.604 108.800 0.074 0.000 2.418 5 G HA2 -0.269 3.693 3.960 0.003 0.000 0.217 5 G HA3 -0.269 3.693 3.960 0.003 0.000 0.217 5 G C 1.569 176.485 174.900 0.026 0.000 1.158 5 G CA 0.675 45.803 45.100 0.045 0.000 0.771 5 G HN 0.309 nan 8.290 nan 0.000 0.545 6 E N -0.354 119.825 120.200 -0.034 0.000 2.051 6 E HA -0.143 4.209 4.350 0.003 0.000 0.192 6 E C 2.214 178.750 176.600 -0.107 0.000 0.991 6 E CA 0.880 57.204 56.400 -0.126 0.000 0.799 6 E CB -0.237 29.308 29.700 -0.258 0.000 0.748 6 E HN 0.705 nan 8.360 nan 0.000 0.449 7 W N 1.508 122.815 121.300 0.012 0.000 2.342 7 W HA -0.216 4.446 4.660 0.003 0.000 0.297 7 W C 2.609 179.137 176.519 0.016 0.000 1.213 7 W CA 1.023 58.374 57.345 0.010 0.000 1.251 7 W CB -0.081 29.383 29.460 0.008 0.000 1.136 7 W HN 0.189 nan 8.180 nan 0.000 0.526 8 Q N 0.033 119.975 119.800 0.237 0.000 2.084 8 Q HA -0.266 4.076 4.340 0.003 0.000 0.202 8 Q C 2.323 178.395 176.000 0.120 0.000 0.978 8 Q CA 1.382 57.276 55.803 0.151 0.000 0.844 8 Q CB -0.224 28.576 28.738 0.104 0.000 0.898 8 Q HN 0.228 nan 8.270 nan 0.000 0.426 9 Q N -0.341 119.513 119.800 0.090 0.000 2.084 9 Q HA -0.138 4.204 4.340 0.003 0.000 0.202 9 Q C 2.250 178.316 176.000 0.111 0.000 0.978 9 Q CA 1.419 57.268 55.803 0.076 0.000 0.844 9 Q CB -0.323 28.436 28.738 0.036 0.000 0.898 9 Q HN 0.316 nan 8.270 nan 0.000 0.426 10 V N 1.332 121.319 119.914 0.122 0.000 2.287 10 V HA -0.265 3.857 4.120 0.003 0.000 0.248 10 V C 2.408 178.626 176.094 0.207 0.000 1.053 10 V CA 1.615 64.012 62.300 0.162 0.000 1.027 10 V CB -0.608 31.324 31.823 0.183 0.000 0.646 10 V HN 0.293 nan 8.190 nan 0.000 0.447 11 L N -0.090 121.257 121.223 0.206 0.000 2.240 11 L HA -0.086 4.255 4.340 0.003 0.000 0.211 11 L C 2.322 179.293 176.870 0.168 0.000 1.106 11 L CA 1.373 56.329 54.840 0.193 0.000 0.793 11 L CB -0.668 41.477 42.059 0.143 0.000 0.927 11 L HN 0.426 nan 8.230 nan 0.000 0.446 12 N N 0.166 118.940 118.700 0.123 0.000 2.106 12 N HA -0.153 4.589 4.740 0.003 0.000 0.188 12 N C 1.777 177.313 175.510 0.044 0.000 1.029 12 N CA 1.153 54.248 53.050 0.074 0.000 0.848 12 N CB -0.019 38.505 38.487 0.060 0.000 1.007 12 N HN -0.036 nan 8.380 nan 0.000 0.423 13 V N -0.001 119.954 119.914 0.069 0.000 2.332 13 V HA -0.228 3.894 4.120 0.003 0.000 0.248 13 V C 1.978 178.039 176.094 -0.055 0.000 1.055 13 V CA 1.576 63.868 62.300 -0.013 0.000 1.038 13 V CB -0.747 31.113 31.823 0.060 0.000 0.651 13 V HN 0.540 nan 8.190 nan 0.000 0.450 14 W N 1.019 122.251 121.300 -0.114 0.000 2.392 14 W HA -0.133 4.530 4.660 0.005 0.000 0.279 14 W C 2.165 178.595 176.519 -0.148 0.000 1.225 14 W CA 1.379 58.643 57.345 -0.134 0.000 1.233 14 W CB -0.339 29.077 29.460 -0.074 0.000 1.122 14 W HN 0.398 nan 8.180 nan 0.000 0.561 15 G N 0.862 109.633 108.800 -0.049 0.000 2.450 15 G HA2 -0.300 3.662 3.960 0.003 0.000 0.220 15 G HA3 -0.300 3.662 3.960 0.003 0.000 0.220 15 G C 1.571 176.326 174.900 -0.243 0.000 1.130 15 G CA 0.941 45.970 45.100 -0.119 0.000 0.760 15 G HN 0.252 nan 8.290 nan 0.000 0.557 16 K N 0.019 120.231 120.400 -0.313 0.000 2.057 16 K HA -0.007 4.314 4.320 0.003 0.000 0.206 16 K C 2.553 178.834 176.600 -0.533 0.000 1.050 16 K CA 1.084 57.147 56.287 -0.374 0.000 0.935 16 K CB -0.358 31.774 32.500 -0.614 0.000 0.715 16 K HN 0.219 nan 8.250 nan 0.000 0.439 17 V N 2.113 121.502 119.914 -0.875 0.000 2.332 17 V HA -0.236 3.886 4.120 0.003 0.000 0.248 17 V C 1.927 177.492 176.094 -0.882 0.000 1.055 17 V CA 1.813 63.311 62.300 -1.337 0.000 1.038 17 V CB -0.485 30.346 31.823 -1.654 0.000 0.651 17 V HN 0.338 nan 8.190 nan 0.000 0.450 18 E N 0.139 119.928 120.200 -0.685 0.000 2.338 18 E HA -0.115 4.236 4.350 0.003 0.000 0.197 18 E C 2.220 178.695 176.600 -0.208 0.000 1.007 18 E CA 0.948 57.124 56.400 -0.375 0.000 0.849 18 E CB -0.252 29.308 29.700 -0.234 0.000 0.774 18 E HN 0.626 nan 8.360 nan 0.000 0.506 19 A N 1.209 123.915 122.820 -0.189 0.000 2.015 19 A HA -0.133 4.189 4.320 0.003 0.000 0.219 19 A C 1.004 178.566 177.584 -0.037 0.000 1.163 19 A CA 1.154 53.143 52.037 -0.080 0.000 0.646 19 A CB 0.275 19.251 19.000 -0.040 0.000 0.806 19 A HN 0.114 nan 8.150 nan 0.000 0.448 20 D N -1.717 118.664 120.400 -0.031 0.000 2.668 20 D HA 0.209 4.851 4.640 0.003 0.000 0.247 20 D C 0.297 176.638 176.300 0.068 0.000 1.268 20 D CA -0.440 53.587 54.000 0.046 0.000 0.842 20 D CB -0.322 40.539 40.800 0.101 0.000 1.399 20 D HN 0.130 nan 8.370 nan 0.000 0.530 21 I N 1.370 121.912 120.570 -0.047 0.000 2.315 21 I HA -0.106 4.066 4.170 0.003 0.000 0.248 21 I C 1.992 178.105 176.117 -0.008 0.000 1.117 21 I CA 1.368 62.619 61.300 -0.081 0.000 1.404 21 I CB 0.310 38.251 38.000 -0.098 0.000 1.071 21 I HN 0.370 nan 8.210 nan 0.000 0.419 22 A N 0.365 123.187 122.820 0.004 0.000 1.902 22 A HA -0.103 4.219 4.320 0.003 0.000 0.217 22 A C 2.333 179.914 177.584 -0.004 0.000 1.181 22 A CA 1.641 53.681 52.037 0.005 0.000 0.623 22 A CB -1.502 17.502 19.000 0.008 0.000 0.818 22 A HN 0.501 nan 8.150 nan 0.000 0.443 23 G N -1.106 107.692 108.800 -0.003 0.000 2.421 23 G HA2 -0.225 3.737 3.960 0.003 0.000 0.216 23 G HA3 -0.225 3.737 3.960 0.003 0.000 0.216 23 G C 1.387 176.229 174.900 -0.097 0.000 1.171 23 G CA 1.294 46.360 45.100 -0.058 0.000 0.775 23 G HN 0.665 nan 8.290 nan 0.000 0.543 24 H N 0.217 119.222 119.070 -0.107 0.000 2.353 24 H HA 0.012 4.570 4.556 0.002 0.000 0.300 24 H C 2.818 178.083 175.328 -0.105 0.000 1.090 24 H CA 1.478 57.454 56.048 -0.119 0.000 1.327 24 H CB -0.374 29.285 29.762 -0.172 0.000 1.383 24 H HN 0.364 nan 8.280 nan 0.000 0.508 25 G N -0.110 108.707 108.800 0.027 0.000 2.404 25 G HA2 -0.306 3.656 3.960 0.003 0.000 0.215 25 G HA3 -0.306 3.656 3.960 0.003 0.000 0.215 25 G C 1.567 176.427 174.900 -0.066 0.000 1.174 25 G CA 0.730 45.821 45.100 -0.015 0.000 0.780 25 G HN 0.436 nan 8.290 nan 0.000 0.537 26 Q N 0.242 119.999 119.800 -0.072 0.000 2.045 26 Q HA -0.198 4.144 4.340 0.003 0.000 0.206 26 Q C 2.368 178.283 176.000 -0.141 0.000 0.991 26 Q CA 1.952 57.688 55.803 -0.111 0.000 0.851 26 Q CB -0.244 28.442 28.738 -0.086 0.000 0.911 26 Q HN 0.634 nan 8.270 nan 0.000 0.418 27 E N -0.515 119.614 120.200 -0.119 0.000 2.150 27 E HA -0.135 4.217 4.350 0.003 0.000 0.193 27 E C 2.137 178.673 176.600 -0.108 0.000 0.985 27 E CA 1.123 57.454 56.400 -0.115 0.000 0.814 27 E CB 0.124 29.750 29.700 -0.123 0.000 0.752 27 E HN 0.221 nan 8.360 nan 0.000 0.466 28 V N 1.597 121.455 119.914 -0.092 0.000 2.295 28 V HA -0.262 3.860 4.120 0.003 0.000 0.246 28 V C 2.308 178.284 176.094 -0.196 0.000 1.049 28 V CA 1.510 63.761 62.300 -0.081 0.000 1.024 28 V CB -0.385 31.422 31.823 -0.027 0.000 0.648 28 V HN 0.267 nan 8.190 nan 0.000 0.447 29 L N -0.815 120.222 121.223 -0.309 0.000 2.056 29 L HA -0.158 4.184 4.340 0.003 0.000 0.207 29 L C 2.351 178.745 176.870 -0.794 0.000 1.078 29 L CA 1.550 55.982 54.840 -0.681 0.000 0.749 29 L CB -0.499 41.123 42.059 -0.729 0.000 0.901 29 L HN 0.270 nan 8.230 nan 0.000 0.433 30 I N -0.321 120.000 120.570 -0.415 0.000 2.226 30 I HA -0.303 3.869 4.170 0.003 0.000 0.245 30 I C 2.818 178.828 176.117 -0.178 0.000 1.100 30 I CA 1.032 62.192 61.300 -0.233 0.000 1.374 30 I CB -0.261 37.657 38.000 -0.138 0.000 1.057 30 I HN 0.228 nan 8.210 nan 0.000 0.413 31 R N 1.353 121.752 120.500 -0.168 0.000 2.081 31 R HA -0.201 4.141 4.340 0.003 0.000 0.235 31 R C 2.155 178.386 176.300 -0.115 0.000 1.131 31 R CA 1.616 57.637 56.100 -0.133 0.000 0.960 31 R CB -0.792 29.452 30.300 -0.092 0.000 0.856 31 R HN 0.258 nan 8.270 nan 0.000 0.436 32 L N -0.397 120.740 121.223 -0.143 0.000 1.994 32 L HA -0.083 4.259 4.340 0.003 0.000 0.208 32 L C 1.829 178.734 176.870 0.058 0.000 1.071 32 L CA 1.819 56.632 54.840 -0.044 0.000 0.745 32 L CB -0.627 41.339 42.059 -0.154 0.000 0.892 32 L HN 0.148 nan 8.230 nan 0.000 0.431 33 F N -0.172 119.745 119.950 -0.055 0.000 2.186 33 F HA -0.105 4.425 4.527 0.004 0.000 0.299 33 F C 2.711 178.450 175.800 -0.102 0.000 1.090 33 F CA 1.376 59.329 58.000 -0.078 0.000 1.307 33 F CB -1.931 36.989 39.000 -0.133 0.000 1.019 33 F HN 0.335 nan 8.300 nan 0.000 0.489 34 T N -2.882 111.705 114.554 0.055 0.000 2.896 34 T HA 0.055 4.406 4.350 0.003 0.000 0.263 34 T C 2.355 176.966 174.700 -0.149 0.000 1.050 34 T CA 1.074 63.146 62.100 -0.045 0.000 1.140 34 T CB -1.010 67.820 68.868 -0.064 0.000 0.877 34 T HN 0.227 nan 8.240 nan 0.000 0.457 35 G N 0.541 109.198 108.800 -0.238 0.000 2.421 35 G HA2 -0.018 3.944 3.960 0.003 0.000 0.217 35 G HA3 -0.018 3.944 3.960 0.003 0.000 0.217 35 G C 0.650 175.029 174.900 -0.869 0.000 1.143 35 G CA 0.187 44.962 45.100 -0.543 0.000 0.784 35 G HN 0.686 nan 8.290 nan 0.000 0.541 36 H N -0.433 118.515 119.070 -0.205 0.000 2.488 36 H HA 0.209 4.766 4.556 0.003 0.000 0.237 36 H C -2.090 173.183 175.328 -0.091 0.000 1.395 36 H CA -1.334 54.565 56.048 -0.248 0.000 1.491 36 H CB 1.820 31.278 29.762 -0.507 0.000 1.567 36 H HN 0.114 nan 8.280 nan 0.000 0.508 37 P HA -0.188 nan 4.420 nan 0.000 0.221 37 P C 1.799 179.120 177.300 0.035 0.000 1.145 37 P CA 1.029 64.139 63.100 0.017 0.000 0.795 37 P CB 0.411 32.104 31.700 -0.012 0.000 0.775 38 E N 0.030 120.263 120.200 0.055 0.000 2.209 38 E HA -0.195 4.157 4.350 0.003 0.000 0.196 38 E C 1.434 178.085 176.600 0.085 0.000 0.993 38 E CA 2.119 58.575 56.400 0.093 0.000 0.819 38 E CB -1.653 28.146 29.700 0.164 0.000 0.745 38 E HN 0.324 nan 8.360 nan 0.000 0.477 39 T N -0.375 114.182 114.554 0.004 0.000 2.867 39 T HA -0.098 4.253 4.350 0.003 0.000 0.268 39 T C 2.014 176.902 174.700 0.314 0.000 1.057 39 T CA 0.923 63.078 62.100 0.091 0.000 1.136 39 T CB -0.405 68.541 68.868 0.130 0.000 0.874 39 T HN 0.124 nan 8.240 nan 0.000 0.466 40 L N 1.423 122.689 121.223 0.071 0.000 2.131 40 L HA 0.008 4.350 4.340 0.003 0.000 0.210 40 L C 2.358 179.244 176.870 0.025 0.000 1.092 40 L CA 1.707 56.382 54.840 -0.276 0.000 0.759 40 L CB -0.684 41.100 42.059 -0.458 0.000 0.903 40 L HN 0.128 nan 8.230 nan 0.000 0.435 41 E N -0.210 120.040 120.200 0.083 0.000 2.338 41 E HA -0.151 4.200 4.350 0.003 0.000 0.197 41 E C 1.813 178.489 176.600 0.126 0.000 1.007 41 E CA 0.498 56.956 56.400 0.097 0.000 0.849 41 E CB -0.172 29.587 29.700 0.097 0.000 0.774 41 E HN 0.469 nan 8.360 nan 0.000 0.506 42 K N -0.076 120.433 120.400 0.183 0.000 2.432 42 K HA 0.027 4.348 4.320 0.003 0.000 0.196 42 K C 0.133 176.639 176.600 -0.157 0.000 1.038 42 K CA 0.183 56.499 56.287 0.047 0.000 0.986 42 K CB -0.025 32.516 32.500 0.069 0.000 0.782 42 K HN 0.075 nan 8.250 nan 0.000 0.485 43 F N 1.556 121.518 119.950 0.019 0.000 2.307 43 F HA 0.176 4.705 4.527 0.004 0.000 0.369 43 F C 0.980 176.723 175.800 -0.096 0.000 1.076 43 F CA -0.862 57.110 58.000 -0.047 0.000 1.149 43 F CB 1.077 40.107 39.000 0.050 0.000 1.410 43 F HN -0.160 nan 8.300 nan 0.000 0.481 44 D N 1.609 122.023 120.400 0.023 0.000 2.158 44 D HA -0.223 4.419 4.640 0.003 0.000 0.197 44 D C 2.001 178.290 176.300 -0.018 0.000 0.995 44 D CA 1.488 55.490 54.000 0.003 0.000 0.846 44 D CB 0.075 40.864 40.800 -0.019 0.000 0.941 44 D HN 0.561 nan 8.370 nan 0.000 0.456 45 K N -0.508 119.813 120.400 -0.132 0.000 2.525 45 K HA -0.009 4.313 4.320 0.003 0.000 0.192 45 K C 0.715 177.149 176.600 -0.276 0.000 1.029 45 K CA 0.558 56.695 56.287 -0.251 0.000 1.029 45 K CB 0.028 32.274 32.500 -0.423 0.000 0.814 45 K HN 0.039 nan 8.250 nan 0.000 0.503 46 F N 1.085 121.075 119.950 0.067 0.000 2.746 46 F HA 0.360 4.890 4.527 0.005 0.000 0.320 46 F C 1.293 176.923 175.800 -0.284 0.000 1.097 46 F CA -0.839 57.065 58.000 -0.160 0.000 1.195 46 F CB 0.487 39.276 39.000 -0.351 0.000 1.056 46 F HN -0.146 nan 8.300 nan 0.000 0.562 47 K N 0.452 120.870 120.400 0.030 0.000 2.211 47 K HA -0.195 4.127 4.320 0.003 0.000 0.204 47 K C 1.941 178.526 176.600 -0.025 0.000 1.047 47 K CA 1.590 57.869 56.287 -0.015 0.000 0.935 47 K CB -0.413 32.108 32.500 0.035 0.000 0.728 47 K HN 0.469 nan 8.250 nan 0.000 0.452 48 H N 0.083 119.162 119.070 0.016 0.000 2.559 48 H HA 0.009 4.567 4.556 0.003 0.000 0.273 48 H C 0.330 175.669 175.328 0.017 0.000 1.000 48 H CA 0.236 56.293 56.048 0.016 0.000 1.195 48 H CB -0.377 29.398 29.762 0.022 0.000 1.368 48 H HN 0.074 nan 8.280 nan 0.000 0.592 49 L N 2.593 123.481 121.223 -0.559 0.000 2.385 49 L HA 0.082 4.424 4.340 0.003 0.000 0.285 49 L C 0.797 177.564 176.870 -0.171 0.000 1.125 49 L CA -0.269 54.345 54.840 -0.376 0.000 0.890 49 L CB 0.729 42.560 42.059 -0.381 0.000 1.251 49 L HN 0.009 nan 8.230 nan 0.000 0.445 50 K N 0.566 120.914 120.400 -0.086 0.000 2.356 50 K HA 0.140 4.462 4.320 0.003 0.000 0.195 50 K C 0.744 177.319 176.600 -0.042 0.000 1.037 50 K CA 0.263 56.520 56.287 -0.049 0.000 1.014 50 K CB 0.561 33.052 32.500 -0.016 0.000 0.815 50 K HN 0.447 nan 8.250 nan 0.000 0.507 51 T N -0.653 113.876 114.554 -0.041 0.000 2.901 51 T HA 0.171 4.523 4.350 0.003 0.000 0.293 51 T C 0.663 175.342 174.700 -0.036 0.000 1.084 51 T CA -0.603 61.478 62.100 -0.032 0.000 1.008 51 T CB 2.221 71.078 68.868 -0.019 0.000 1.170 51 T HN 0.111 nan 8.240 nan 0.000 0.509 52 E N 1.166 121.347 120.200 -0.031 0.000 2.150 52 E HA -0.038 4.314 4.350 0.003 0.000 0.193 52 E C 1.988 178.570 176.600 -0.030 0.000 0.985 52 E CA 1.267 57.648 56.400 -0.032 0.000 0.814 52 E CB -0.243 29.437 29.700 -0.034 0.000 0.752 52 E HN 0.677 nan 8.360 nan 0.000 0.466 53 A N 1.113 123.919 122.820 -0.023 0.000 1.902 53 A HA -0.244 4.078 4.320 0.003 0.000 0.217 53 A C 2.042 179.620 177.584 -0.010 0.000 1.181 53 A CA 1.671 53.698 52.037 -0.016 0.000 0.623 53 A CB -0.545 18.449 19.000 -0.010 0.000 0.818 53 A HN 0.361 nan 8.150 nan 0.000 0.443 54 E N -0.798 119.397 120.200 -0.009 0.000 2.077 54 E HA -0.187 4.165 4.350 0.003 0.000 0.193 54 E C 2.099 178.692 176.600 -0.011 0.000 0.989 54 E CA 1.372 57.773 56.400 0.003 0.000 0.800 54 E CB -0.185 29.515 29.700 0.000 0.000 0.746 54 E HN 0.690 nan 8.360 nan 0.000 0.452 55 M N 0.315 119.892 119.600 -0.039 0.000 2.086 55 M HA -0.183 4.299 4.480 0.003 0.000 0.261 55 M C 2.183 178.454 176.300 -0.049 0.000 1.067 55 M CA 1.304 56.569 55.300 -0.058 0.000 1.116 55 M CB -0.103 32.468 32.600 -0.049 0.000 1.348 55 M HN -0.107 nan 8.290 nan 0.000 0.407 56 K N 0.248 120.625 120.400 -0.038 0.000 2.147 56 K HA -0.031 4.291 4.320 0.003 0.000 0.205 56 K C 1.885 178.474 176.600 -0.018 0.000 1.049 56 K CA 1.493 57.759 56.287 -0.036 0.000 0.936 56 K CB -0.373 32.106 32.500 -0.034 0.000 0.722 56 K HN 0.329 nan 8.250 nan 0.000 0.446 57 A N 1.001 123.821 122.820 -0.001 0.000 2.208 57 A HA -0.012 4.310 4.320 0.003 0.000 0.209 57 A C 1.176 178.784 177.584 0.039 0.000 1.161 57 A CA 0.168 52.215 52.037 0.017 0.000 0.782 57 A CB -0.016 18.997 19.000 0.023 0.000 0.816 57 A HN 0.146 nan 8.150 nan 0.000 0.477 58 S N 0.581 116.308 115.700 0.044 0.000 2.422 58 S HA 0.172 4.644 4.470 0.003 0.000 0.283 58 S C 0.838 175.487 174.600 0.081 0.000 1.163 58 S CA -0.487 57.767 58.200 0.091 0.000 1.054 58 S CB 0.189 63.456 63.200 0.112 0.000 0.967 58 S HN 0.401 nan 8.310 nan 0.000 0.499 59 E N 3.759 124.014 120.200 0.092 0.000 2.208 59 E HA -0.108 4.244 4.350 0.003 0.000 0.193 59 E C 1.217 177.894 176.600 0.128 0.000 0.988 59 E CA 0.875 57.326 56.400 0.085 0.000 0.828 59 E CB -0.177 29.564 29.700 0.069 0.000 0.763 59 E HN 0.818 nan 8.360 nan 0.000 0.478 60 D N 0.223 120.737 120.400 0.190 0.000 2.178 60 D HA -0.119 4.523 4.640 0.003 0.000 0.202 60 D C 1.876 178.413 176.300 0.395 0.000 0.974 60 D CA 0.266 54.434 54.000 0.279 0.000 0.841 60 D CB 0.052 41.032 40.800 0.300 0.000 0.953 60 D HN 0.038 nan 8.370 nan 0.000 0.478 61 L N 0.672 122.059 121.223 0.273 0.000 2.093 61 L HA -0.060 4.282 4.340 0.003 0.000 0.208 61 L C 1.876 178.759 176.870 0.022 0.000 1.085 61 L CA 1.696 56.506 54.840 -0.050 0.000 0.755 61 L CB -0.291 41.561 42.059 -0.344 0.000 0.904 61 L HN -0.101 nan 8.230 nan 0.000 0.435 62 K N -0.539 119.888 120.400 0.045 0.000 2.057 62 K HA -0.215 4.107 4.320 0.003 0.000 0.206 62 K C 2.163 178.810 176.600 0.079 0.000 1.050 62 K CA 1.547 57.855 56.287 0.035 0.000 0.935 62 K CB -0.223 32.291 32.500 0.024 0.000 0.715 62 K HN 0.257 nan 8.250 nan 0.000 0.439 63 K N 0.544 121.022 120.400 0.130 0.000 2.032 63 K HA -0.263 4.059 4.320 0.003 0.000 0.209 63 K C 2.177 178.888 176.600 0.186 0.000 1.048 63 K CA 1.837 58.211 56.287 0.146 0.000 0.927 63 K CB -0.171 32.428 32.500 0.165 0.000 0.712 63 K HN 0.175 nan 8.250 nan 0.000 0.441 64 H N -0.540 118.647 119.070 0.195 0.000 2.387 64 H HA -0.007 4.551 4.556 0.003 0.000 0.299 64 H C 1.819 177.235 175.328 0.147 0.000 1.090 64 H CA 2.016 58.204 56.048 0.233 0.000 1.332 64 H CB -0.441 29.581 29.762 0.432 0.000 1.386 64 H HN 0.390 nan 8.280 nan 0.000 0.516 65 G N -1.189 107.646 108.800 0.058 0.000 2.422 65 G HA2 -0.267 3.695 3.960 0.003 0.000 0.218 65 G HA3 -0.267 3.695 3.960 0.003 0.000 0.218 65 G C 1.759 176.645 174.900 -0.024 0.000 1.146 65 G CA 1.245 46.331 45.100 -0.024 0.000 0.769 65 G HN 0.447 nan 8.290 nan 0.000 0.547 66 T N 0.855 115.412 114.554 0.004 0.000 2.684 66 T HA -0.134 4.218 4.350 0.003 0.000 0.267 66 T C 2.545 177.249 174.700 0.008 0.000 1.036 66 T CA 1.314 63.423 62.100 0.014 0.000 1.148 66 T CB -0.315 68.572 68.868 0.031 0.000 0.863 66 T HN 0.064 nan 8.240 nan 0.000 0.436 67 V N 1.126 121.028 119.914 -0.019 0.000 2.295 67 V HA -0.160 3.962 4.120 0.003 0.000 0.246 67 V C 2.653 178.721 176.094 -0.043 0.000 1.049 67 V CA 1.424 63.709 62.300 -0.025 0.000 1.024 67 V CB -0.695 31.109 31.823 -0.030 0.000 0.648 67 V HN 0.315 nan 8.190 nan 0.000 0.447 68 V N -0.322 119.515 119.914 -0.127 0.000 2.261 68 V HA -0.237 3.885 4.120 0.003 0.000 0.246 68 V C 2.261 178.374 176.094 0.031 0.000 1.047 68 V CA 1.984 64.255 62.300 -0.048 0.000 1.015 68 V CB -0.511 31.279 31.823 -0.056 0.000 0.642 68 V HN 0.434 nan 8.190 nan 0.000 0.446 69 L N -0.416 120.843 121.223 0.061 0.000 2.201 69 L HA -0.124 4.218 4.340 0.003 0.000 0.212 69 L C 2.561 179.579 176.870 0.247 0.000 1.105 69 L CA 1.501 56.452 54.840 0.185 0.000 0.775 69 L CB -0.922 41.224 42.059 0.145 0.000 0.913 69 L HN 0.388 nan 8.230 nan 0.000 0.440 70 T N 0.095 114.731 114.554 0.136 0.000 2.777 70 T HA -0.134 4.218 4.350 0.003 0.000 0.266 70 T C 2.062 176.804 174.700 0.070 0.000 1.040 70 T CA 1.304 63.479 62.100 0.125 0.000 1.141 70 T CB -0.105 68.809 68.868 0.078 0.000 0.868 70 T HN 0.443 nan 8.240 nan 0.000 0.444 71 A N 1.377 124.221 122.820 0.041 0.000 1.877 71 A HA -0.013 4.309 4.320 0.003 0.000 0.216 71 A C 2.239 179.777 177.584 -0.078 0.000 1.186 71 A CA 1.325 53.366 52.037 0.007 0.000 0.620 71 A CB -0.858 18.166 19.000 0.040 0.000 0.822 71 A HN 0.406 nan 8.150 nan 0.000 0.443 72 L N 0.231 121.378 121.223 -0.126 0.000 2.046 72 L HA -0.027 4.315 4.340 0.003 0.000 0.208 72 L C 2.388 178.945 176.870 -0.521 0.000 1.077 72 L CA 2.373 56.999 54.840 -0.356 0.000 0.747 72 L CB -1.125 40.725 42.059 -0.348 0.000 0.896 72 L HN 0.305 nan 8.230 nan 0.000 0.432 73 G N -1.026 107.511 108.800 -0.438 0.000 2.440 73 G HA2 -0.243 3.719 3.960 0.003 0.000 0.218 73 G HA3 -0.243 3.719 3.960 0.003 0.000 0.218 73 G C 1.531 176.196 174.900 -0.392 0.000 1.154 73 G CA 0.633 45.324 45.100 -0.682 0.000 0.767 73 G HN 0.607 nan 8.290 nan 0.000 0.552 74 G N 0.946 109.641 108.800 -0.176 0.000 2.440 74 G HA2 -0.178 3.784 3.960 0.003 0.000 0.218 74 G HA3 -0.178 3.784 3.960 0.003 0.000 0.218 74 G C 1.781 176.600 174.900 -0.135 0.000 1.154 74 G CA 0.858 45.890 45.100 -0.113 0.000 0.767 74 G HN 0.452 nan 8.290 nan 0.000 0.552 75 I N 0.300 120.774 120.570 -0.160 0.000 2.202 75 I HA -0.109 4.062 4.170 0.003 0.000 0.242 75 I C 2.706 178.750 176.117 -0.121 0.000 1.091 75 I CA 0.661 61.898 61.300 -0.105 0.000 1.368 75 I CB -0.192 37.732 38.000 -0.126 0.000 1.058 75 I HN 0.119 nan 8.210 nan 0.000 0.410 76 L N 0.426 121.483 121.223 -0.276 0.000 2.083 76 L HA -0.218 4.124 4.340 0.003 0.000 0.209 76 L C 2.340 179.058 176.870 -0.254 0.000 1.083 76 L CA 1.446 56.148 54.840 -0.230 0.000 0.752 76 L CB -0.578 41.215 42.059 -0.442 0.000 0.899 76 L HN 0.193 nan 8.230 nan 0.000 0.433 77 K N -0.186 120.055 120.400 -0.265 0.000 2.442 77 K HA -0.097 4.225 4.320 0.003 0.000 0.198 77 K C 1.664 178.122 176.600 -0.237 0.000 1.042 77 K CA 0.528 56.687 56.287 -0.214 0.000 0.958 77 K CB 0.077 32.490 32.500 -0.146 0.000 0.766 77 K HN 0.144 nan 8.250 nan 0.000 0.474 78 K N 0.913 121.178 120.400 -0.226 0.000 2.486 78 K HA 0.003 4.325 4.320 0.003 0.000 0.194 78 K C -0.012 176.357 176.600 -0.385 0.000 1.033 78 K CA 0.332 56.496 56.287 -0.206 0.000 1.004 78 K CB 0.108 32.570 32.500 -0.063 0.000 0.798 78 K HN 0.081 nan 8.250 nan 0.000 0.495 79 K N 0.038 119.950 120.400 -0.813 0.000 3.278 79 K HA -0.253 4.068 4.320 0.003 0.000 0.270 79 K C 0.685 176.660 176.600 -1.041 0.000 0.955 79 K CA 0.272 55.454 56.287 -1.841 0.000 0.723 79 K CB -1.925 29.647 32.500 -1.546 0.000 1.382 79 K HN 0.511 nan 8.250 nan 0.000 0.461 80 G N -0.136 108.322 108.800 -0.570 0.000 2.253 80 G HA2 -0.322 3.640 3.960 0.003 0.000 0.251 80 G HA3 -0.322 3.640 3.960 0.003 0.000 0.251 80 G C -0.033 174.378 174.900 -0.816 0.000 0.998 80 G CA 0.339 45.136 45.100 -0.505 0.000 0.621 80 G HN 0.615 nan 8.290 nan 0.000 0.524 81 H N 1.376 120.199 119.070 -0.413 0.000 2.768 81 H HA 0.230 4.788 4.556 0.003 0.000 0.219 81 H C 1.186 176.419 175.328 -0.158 0.000 1.898 81 H CA 0.801 56.690 56.048 -0.264 0.000 1.313 81 H CB -0.728 28.922 29.762 -0.187 0.000 1.701 81 H HN 0.864 nan 8.280 nan 0.000 0.534 82 H N -0.744 118.333 119.070 0.012 0.000 2.567 82 H HA 0.098 4.656 4.556 0.003 0.000 0.267 82 H C 1.250 176.591 175.328 0.020 0.000 1.148 82 H CA -0.125 55.930 56.048 0.012 0.000 1.031 82 H CB 0.634 30.404 29.762 0.013 0.000 1.691 82 H HN 0.247 nan 8.280 nan 0.000 0.588 83 E N 2.655 122.982 120.200 0.212 0.000 2.070 83 E HA -0.195 4.157 4.350 0.003 0.000 0.197 83 E C 2.327 178.986 176.600 0.099 0.000 1.004 83 E CA 2.187 58.679 56.400 0.152 0.000 0.805 83 E CB -0.256 29.494 29.700 0.084 0.000 0.744 83 E HN 0.523 nan 8.360 nan 0.000 0.451 84 A N 0.011 122.878 122.820 0.079 0.000 1.969 84 A HA -0.155 4.167 4.320 0.003 0.000 0.218 84 A C 2.008 179.624 177.584 0.052 0.000 1.169 84 A CA 1.763 53.832 52.037 0.053 0.000 0.635 84 A CB -0.534 18.490 19.000 0.040 0.000 0.810 84 A HN 0.307 nan 8.150 nan 0.000 0.445 85 E N -0.611 119.628 120.200 0.065 0.000 2.112 85 E HA 0.007 4.359 4.350 0.003 0.000 0.190 85 E C 1.891 178.515 176.600 0.041 0.000 0.979 85 E CA 0.838 57.269 56.400 0.052 0.000 0.814 85 E CB -0.203 29.529 29.700 0.052 0.000 0.762 85 E HN 0.604 nan 8.360 nan 0.000 0.460 86 L N 0.489 121.728 121.223 0.027 0.000 2.127 86 L HA -0.001 4.341 4.340 0.003 0.000 0.203 86 L C 2.211 179.073 176.870 -0.013 0.000 1.080 86 L CA 1.077 55.898 54.840 -0.032 0.000 0.768 86 L CB -0.059 41.904 42.059 -0.160 0.000 0.924 86 L HN -0.027 nan 8.230 nan 0.000 0.444 87 K N 0.307 120.716 120.400 0.016 0.000 2.015 87 K HA -0.193 4.128 4.320 0.003 0.000 0.216 87 K C -0.640 175.976 176.600 0.028 0.000 1.052 87 K CA 2.239 58.538 56.287 0.020 0.000 0.937 87 K CB -1.126 31.391 32.500 0.028 0.000 0.719 87 K HN 0.300 nan 8.250 nan 0.000 0.446 88 P HA -0.166 nan 4.420 nan 0.000 0.218 88 P C 1.518 178.866 177.300 0.081 0.000 1.149 88 P CA 1.367 64.495 63.100 0.046 0.000 0.817 88 P CB -0.057 31.672 31.700 0.048 0.000 0.785 89 L N -0.644 120.635 121.223 0.093 0.000 2.072 89 L HA -0.087 4.255 4.340 0.003 0.000 0.205 89 L C 2.808 179.769 176.870 0.151 0.000 1.079 89 L CA 1.408 56.340 54.840 0.152 0.000 0.752 89 L CB -1.146 40.961 42.059 0.079 0.000 0.906 89 L HN -0.059 nan 8.230 nan 0.000 0.436 90 A N -0.322 122.531 122.820 0.056 0.000 1.902 90 A HA -0.250 4.072 4.320 0.003 0.000 0.217 90 A C 2.210 179.895 177.584 0.168 0.000 1.181 90 A CA 1.580 53.684 52.037 0.111 0.000 0.623 90 A CB -0.439 18.582 19.000 0.035 0.000 0.818 90 A HN 0.482 nan 8.150 nan 0.000 0.443 91 Q N -0.137 119.704 119.800 0.068 0.000 2.123 91 Q HA -0.119 4.223 4.340 0.003 0.000 0.199 91 Q C 2.484 178.437 176.000 -0.079 0.000 0.966 91 Q CA 1.686 57.477 55.803 -0.020 0.000 0.845 91 Q CB -0.256 28.469 28.738 -0.022 0.000 0.907 91 Q HN 0.854 nan 8.270 nan 0.000 0.439 92 S N -0.070 115.626 115.700 -0.006 0.000 2.387 92 S HA -0.167 4.304 4.470 0.003 0.000 0.226 92 S C 1.544 176.004 174.600 -0.234 0.000 1.026 92 S CA 1.123 59.239 58.200 -0.140 0.000 0.972 92 S CB -0.359 62.816 63.200 -0.041 0.000 0.814 92 S HN 0.396 nan 8.310 nan 0.000 0.477 93 H N 1.612 120.667 119.070 -0.026 0.000 2.428 93 H HA 0.415 4.973 4.556 0.003 0.000 0.296 93 H C 2.415 177.590 175.328 -0.254 0.000 1.062 93 H CA 1.121 57.208 56.048 0.065 0.000 1.350 93 H CB -0.474 29.427 29.762 0.232 0.000 1.403 93 H HN 0.583 nan 8.280 nan 0.000 0.533 94 A N -0.030 122.525 122.820 -0.443 0.000 1.855 94 A HA -0.138 4.184 4.320 0.003 0.000 0.213 94 A C 2.476 179.392 177.584 -1.113 0.000 1.195 94 A CA 1.974 53.154 52.037 -1.427 0.000 0.610 94 A CB -0.910 17.246 19.000 -1.407 0.000 0.837 94 A HN 0.542 nan 8.150 nan 0.000 0.444 95 T N -2.907 111.288 114.554 -0.598 0.000 2.937 95 T HA 0.039 4.391 4.350 0.003 0.000 0.260 95 T C 1.883 176.382 174.700 -0.336 0.000 1.051 95 T CA 1.489 63.347 62.100 -0.403 0.000 1.141 95 T CB -0.035 68.675 68.868 -0.263 0.000 0.879 95 T HN 0.400 nan 8.240 nan 0.000 0.459 96 K N -0.407 119.750 120.400 -0.405 0.000 2.172 96 K HA 0.039 4.361 4.320 0.003 0.000 0.203 96 K C 2.304 178.692 176.600 -0.354 0.000 1.040 96 K CA 0.402 56.439 56.287 -0.416 0.000 0.974 96 K CB 0.083 32.229 32.500 -0.590 0.000 0.857 96 K HN 0.355 nan 8.250 nan 0.000 0.464 97 H N 1.370 120.295 119.070 -0.241 0.000 2.535 97 H HA 0.102 4.660 4.556 0.003 0.000 0.273 97 H C -0.063 175.175 175.328 -0.151 0.000 0.983 97 H CA 0.593 56.500 56.048 -0.236 0.000 1.238 97 H CB 0.383 29.926 29.762 -0.365 0.000 1.412 97 H HN 0.088 nan 8.280 nan 0.000 0.562 98 K N 0.464 120.799 120.400 -0.107 0.000 3.244 98 K HA -0.136 4.186 4.320 0.003 0.000 0.270 98 K C -0.614 176.106 176.600 0.200 0.000 1.016 98 K CA 0.242 56.535 56.287 0.010 0.000 0.754 98 K CB -2.212 30.349 32.500 0.101 0.000 1.326 98 K HN 0.252 nan 8.250 nan 0.000 0.465 99 I N 1.706 122.387 120.570 0.184 0.000 2.291 99 I HA 0.203 4.375 4.170 0.003 0.000 0.290 99 I C -1.797 174.522 176.117 0.336 0.000 1.050 99 I CA -2.889 58.557 61.300 0.244 0.000 1.245 99 I CB 0.539 38.768 38.000 0.382 0.000 1.405 99 I HN -0.090 nan 8.210 nan 0.000 0.478 100 P HA 0.141 nan 4.420 nan 0.000 0.269 100 P C 1.401 178.737 177.300 0.060 0.000 1.215 100 P CA -0.299 62.772 63.100 -0.048 0.000 0.780 100 P CB 1.199 32.634 31.700 -0.443 0.000 0.898 101 I N 1.061 121.719 120.570 0.147 0.000 2.315 101 I HA -0.250 3.922 4.170 0.003 0.000 0.251 101 I C 2.086 178.133 176.117 -0.117 0.000 1.125 101 I CA 1.793 63.075 61.300 -0.029 0.000 1.392 101 I CB -1.025 36.917 38.000 -0.097 0.000 1.065 101 I HN 0.470 nan 8.210 nan 0.000 0.424 102 K N 1.017 121.305 120.400 -0.186 0.000 2.127 102 K HA -0.233 4.089 4.320 0.003 0.000 0.208 102 K C 2.033 178.298 176.600 -0.558 0.000 1.047 102 K CA 1.728 57.790 56.287 -0.375 0.000 0.927 102 K CB -0.360 31.932 32.500 -0.347 0.000 0.716 102 K HN 0.192 nan 8.250 nan 0.000 0.450 103 Y N 0.322 120.375 120.300 -0.411 0.000 2.373 103 Y HA -0.009 4.543 4.550 0.004 0.000 0.293 103 Y C 1.856 177.740 175.900 -0.026 0.000 1.129 103 Y CA 0.569 58.554 58.100 -0.192 0.000 1.226 103 Y CB -0.449 38.092 38.460 0.134 0.000 1.000 103 Y HN 0.009 nan 8.280 nan 0.000 0.549 104 L N -0.390 120.902 121.223 0.114 0.000 2.156 104 L HA -0.140 4.202 4.340 0.003 0.000 0.208 104 L C 2.419 179.335 176.870 0.078 0.000 1.095 104 L CA 1.288 56.191 54.840 0.106 0.000 0.770 104 L CB -0.431 41.625 42.059 -0.004 0.000 0.914 104 L HN 0.175 nan 8.230 nan 0.000 0.439 105 E N 0.607 120.788 120.200 -0.030 0.000 2.051 105 E HA -0.223 4.129 4.350 0.003 0.000 0.192 105 E C 2.238 178.917 176.600 0.132 0.000 0.991 105 E CA 1.384 57.785 56.400 0.002 0.000 0.799 105 E CB -0.012 29.632 29.700 -0.093 0.000 0.748 105 E HN 0.289 nan 8.360 nan 0.000 0.449 106 F N 1.174 121.131 119.950 0.012 0.000 2.091 106 F HA -0.196 4.332 4.527 0.003 0.000 0.299 106 F C 2.467 178.287 175.800 0.035 0.000 1.103 106 F CA 0.900 58.850 58.000 -0.083 0.000 1.228 106 F CB -0.912 37.875 39.000 -0.355 0.000 0.984 106 F HN 0.137 nan 8.300 nan 0.000 0.477 107 I N -0.945 119.788 120.570 0.271 0.000 2.439 107 I HA -0.250 3.922 4.170 0.003 0.000 0.251 107 I C 2.253 178.476 176.117 0.177 0.000 1.139 107 I CA 0.848 62.269 61.300 0.202 0.000 1.438 107 I CB -0.210 37.914 38.000 0.206 0.000 1.085 107 I HN 0.022 nan 8.210 nan 0.000 0.427 108 S N 0.759 116.570 115.700 0.186 0.000 2.356 108 S HA -0.214 4.258 4.470 0.003 0.000 0.223 108 S C 1.529 176.233 174.600 0.172 0.000 1.032 108 S CA 1.665 59.966 58.200 0.168 0.000 1.005 108 S CB -0.374 62.925 63.200 0.166 0.000 0.867 108 S HN 0.500 nan 8.310 nan 0.000 0.449 109 D N 1.700 122.215 120.400 0.191 0.000 2.123 109 D HA -0.028 4.614 4.640 0.003 0.000 0.196 109 D C 2.121 178.543 176.300 0.203 0.000 0.992 109 D CA 1.245 55.366 54.000 0.202 0.000 0.833 109 D CB -0.502 40.430 40.800 0.220 0.000 0.954 109 D HN 0.389 nan 8.370 nan 0.000 0.455 110 A N 0.557 123.483 122.820 0.177 0.000 1.933 110 A HA -0.139 4.183 4.320 0.003 0.000 0.218 110 A C 2.374 180.050 177.584 0.154 0.000 1.175 110 A CA 0.875 52.998 52.037 0.143 0.000 0.628 110 A CB -0.686 18.367 19.000 0.088 0.000 0.814 110 A HN 0.203 nan 8.150 nan 0.000 0.444 111 I N -0.004 120.648 120.570 0.137 0.000 2.226 111 I HA -0.238 3.934 4.170 0.003 0.000 0.245 111 I C 2.157 178.340 176.117 0.110 0.000 1.100 111 I CA 0.894 62.262 61.300 0.112 0.000 1.374 111 I CB -0.251 37.817 38.000 0.115 0.000 1.057 111 I HN 0.252 nan 8.210 nan 0.000 0.413 112 I N 0.256 120.933 120.570 0.178 0.000 2.226 112 I HA -0.324 3.847 4.170 0.003 0.000 0.245 112 I C 2.591 178.879 176.117 0.284 0.000 1.100 112 I CA 1.903 63.355 61.300 0.254 0.000 1.374 112 I CB -1.616 36.573 38.000 0.316 0.000 1.057 112 I HN 0.354 nan 8.210 nan 0.000 0.413 113 H N 0.916 120.099 119.070 0.189 0.000 2.321 113 H HA -0.108 4.453 4.556 0.008 0.000 0.300 113 H C 2.216 177.617 175.328 0.122 0.000 1.087 113 H CA 2.024 58.178 56.048 0.177 0.000 1.319 113 H CB 0.008 29.835 29.762 0.109 0.000 1.379 113 H HN 0.016 nan 8.280 nan 0.000 0.501 114 V N 0.595 120.601 119.914 0.153 0.000 2.407 114 V HA -0.241 3.881 4.120 0.003 0.000 0.248 114 V C 2.616 178.688 176.094 -0.035 0.000 1.055 114 V CA 1.721 64.045 62.300 0.039 0.000 1.049 114 V CB -0.591 31.256 31.823 0.041 0.000 0.662 114 V HN 0.405 nan 8.190 nan 0.000 0.455 115 L N -1.033 120.140 121.223 -0.083 0.000 2.017 115 L HA -0.195 4.147 4.340 0.003 0.000 0.208 115 L C 2.689 179.481 176.870 -0.129 0.000 1.073 115 L CA 1.633 56.321 54.840 -0.253 0.000 0.745 115 L CB -0.870 40.604 42.059 -0.976 0.000 0.894 115 L HN 0.390 nan 8.230 nan 0.000 0.432 116 H N -1.301 117.796 119.070 0.045 0.000 2.353 116 H HA -0.153 4.402 4.556 -0.002 0.000 0.300 116 H C 2.609 177.907 175.328 -0.049 0.000 1.090 116 H CA 1.780 57.888 56.048 0.101 0.000 1.327 116 H CB -0.101 29.708 29.762 0.079 0.000 1.383 116 H HN 0.264 nan 8.280 nan 0.000 0.508 117 S N 0.236 115.901 115.700 -0.057 0.000 2.383 117 S HA -0.083 4.389 4.470 0.003 0.000 0.227 117 S C 1.895 176.410 174.600 -0.142 0.000 1.026 117 S CA 1.044 59.168 58.200 -0.128 0.000 0.981 117 S CB 0.138 63.236 63.200 -0.171 0.000 0.818 117 S HN 0.363 nan 8.310 nan 0.000 0.472 118 K N -0.565 119.705 120.400 -0.216 0.000 2.314 118 K HA 0.105 4.426 4.320 0.003 0.000 0.198 118 K C 0.092 176.305 176.600 -0.645 0.000 1.045 118 K CA 0.514 56.520 56.287 -0.468 0.000 0.988 118 K CB 0.128 32.229 32.500 -0.664 0.000 0.783 118 K HN 0.488 nan 8.250 nan 0.000 0.484 119 H N 0.564 119.609 119.070 -0.043 0.000 2.624 119 H HA 0.194 4.750 4.556 0.001 0.000 0.233 119 H C -2.640 172.727 175.328 0.065 0.000 1.376 119 H CA -1.958 54.089 56.048 -0.002 0.000 1.137 119 H CB 0.428 30.173 29.762 -0.028 0.000 1.867 119 H HN 0.043 nan 8.280 nan 0.000 0.547 120 P HA 0.050 nan 4.420 nan 0.000 0.267 120 P C 1.243 178.620 177.300 0.128 0.000 1.205 120 P CA 1.033 64.210 63.100 0.128 0.000 0.765 120 P CB 1.039 32.769 31.700 0.049 0.000 0.828 121 G N 3.014 111.909 108.800 0.158 0.000 2.184 121 G HA2 -0.276 3.686 3.960 0.003 0.000 0.264 121 G HA3 -0.276 3.686 3.960 0.003 0.000 0.264 121 G C 0.487 175.461 174.900 0.124 0.000 0.975 121 G CA 0.574 45.744 45.100 0.115 0.000 0.642 121 G HN 0.590 nan 8.290 nan 0.000 0.536 122 D N -1.262 119.241 120.400 0.171 0.000 2.571 122 D HA 0.383 5.025 4.640 0.003 0.000 0.239 122 D C -0.233 176.194 176.300 0.212 0.000 1.267 122 D CA -0.562 53.531 54.000 0.155 0.000 0.823 122 D CB -0.062 40.825 40.800 0.143 0.000 1.056 122 D HN 0.157 nan 8.370 nan 0.000 0.494 123 F N 0.712 120.677 119.950 0.025 0.000 2.691 123 F HA 0.609 5.134 4.527 -0.005 0.000 0.371 123 F C 0.309 176.117 175.800 0.014 0.000 1.159 123 F CA -1.070 56.894 58.000 -0.060 0.000 1.174 123 F CB 0.474 39.333 39.000 -0.234 0.000 1.419 123 F HN -0.093 nan 8.300 nan 0.000 0.514 124 G N 1.869 110.631 108.800 -0.064 0.000 2.634 124 G HA2 0.396 4.358 3.960 0.003 0.000 0.255 124 G HA3 0.396 4.358 3.960 0.003 0.000 0.255 124 G C 0.845 175.614 174.900 -0.219 0.000 1.205 124 G CA -0.100 44.943 45.100 -0.094 0.000 0.884 124 G HN 0.842 nan 8.290 nan 0.000 0.549 125 A N 0.263 123.004 122.820 -0.132 0.000 1.908 125 A HA -0.116 4.206 4.320 0.003 0.000 0.218 125 A C 2.076 179.572 177.584 -0.146 0.000 1.181 125 A CA 2.364 54.319 52.037 -0.137 0.000 0.627 125 A CB -0.548 18.407 19.000 -0.077 0.000 0.818 125 A HN 0.716 nan 8.150 nan 0.000 0.445 126 D N 0.503 120.839 120.400 -0.107 0.000 2.117 126 D HA -0.041 4.601 4.640 0.003 0.000 0.197 126 D C 1.822 178.062 176.300 -0.101 0.000 0.987 126 D CA 1.634 55.583 54.000 -0.085 0.000 0.829 126 D CB -0.869 39.901 40.800 -0.049 0.000 0.961 126 D HN 0.389 nan 8.370 nan 0.000 0.460 127 A N 0.372 123.117 122.820 -0.124 0.000 1.902 127 A HA -0.241 4.081 4.320 0.003 0.000 0.217 127 A C 2.304 179.778 177.584 -0.183 0.000 1.181 127 A CA 1.929 53.922 52.037 -0.074 0.000 0.623 127 A CB -0.970 18.054 19.000 0.040 0.000 0.818 127 A HN 0.366 nan 8.150 nan 0.000 0.443 128 Q N -0.586 118.861 119.800 -0.589 0.000 2.084 128 Q HA -0.121 4.220 4.340 0.003 0.000 0.202 128 Q C 2.043 177.957 176.000 -0.144 0.000 0.978 128 Q CA 1.691 57.171 55.803 -0.538 0.000 0.844 128 Q CB -0.532 27.850 28.738 -0.593 0.000 0.898 128 Q HN 0.580 nan 8.270 nan 0.000 0.426 129 G N 0.253 108.975 108.800 -0.131 0.000 2.421 129 G HA2 -0.261 3.701 3.960 0.003 0.000 0.216 129 G HA3 -0.261 3.701 3.960 0.003 0.000 0.216 129 G C 1.433 176.290 174.900 -0.071 0.000 1.171 129 G CA 0.933 45.987 45.100 -0.077 0.000 0.775 129 G HN 0.504 nan 8.290 nan 0.000 0.543 130 A N 0.219 122.994 122.820 -0.075 0.000 1.873 130 A HA 0.051 4.373 4.320 0.003 0.000 0.215 130 A C 2.334 179.871 177.584 -0.079 0.000 1.186 130 A CA 2.245 54.219 52.037 -0.105 0.000 0.616 130 A CB -0.406 18.543 19.000 -0.085 0.000 0.823 130 A HN 0.374 nan 8.150 nan 0.000 0.442 131 M N 0.189 119.809 119.600 0.034 0.000 2.108 131 M HA -0.108 4.374 4.480 0.003 0.000 0.261 131 M C 1.979 178.318 176.300 0.065 0.000 1.066 131 M CA 2.467 57.825 55.300 0.096 0.000 1.107 131 M CB -1.078 31.681 32.600 0.265 0.000 1.356 131 M HN 0.379 nan 8.290 nan 0.000 0.406 132 T N 0.464 115.056 114.554 0.063 0.000 2.684 132 T HA -0.174 4.178 4.350 0.003 0.000 0.267 132 T C 1.840 176.546 174.700 0.010 0.000 1.036 132 T CA 1.774 63.906 62.100 0.053 0.000 1.148 132 T CB -0.225 68.670 68.868 0.045 0.000 0.863 132 T HN 0.439 nan 8.240 nan 0.000 0.436 133 K N 0.887 121.258 120.400 -0.047 0.000 2.063 133 K HA -0.035 4.287 4.320 0.003 0.000 0.208 133 K C 2.646 179.186 176.600 -0.100 0.000 1.048 133 K CA 1.263 57.495 56.287 -0.091 0.000 0.928 133 K CB -0.296 32.103 32.500 -0.170 0.000 0.713 133 K HN 0.300 nan 8.250 nan 0.000 0.442 134 A N 1.167 123.904 122.820 -0.140 0.000 1.898 134 A HA -0.116 4.206 4.320 0.003 0.000 0.216 134 A C 2.077 179.706 177.584 0.075 0.000 1.181 134 A CA 1.206 53.191 52.037 -0.086 0.000 0.620 134 A CB -0.517 18.430 19.000 -0.088 0.000 0.819 134 A HN 0.162 nan 8.150 nan 0.000 0.442 135 L N -0.893 120.371 121.223 0.068 0.000 2.156 135 L HA -0.149 4.193 4.340 0.003 0.000 0.208 135 L C 2.513 179.493 176.870 0.184 0.000 1.095 135 L CA 1.291 56.213 54.840 0.138 0.000 0.770 135 L CB -0.499 41.628 42.059 0.114 0.000 0.914 135 L HN 0.449 nan 8.230 nan 0.000 0.439 136 E N 0.062 120.324 120.200 0.103 0.000 2.072 136 E HA -0.249 4.103 4.350 0.003 0.000 0.191 136 E C 2.096 178.742 176.600 0.077 0.000 0.985 136 E CA 0.993 57.436 56.400 0.071 0.000 0.801 136 E CB -0.125 29.595 29.700 0.033 0.000 0.750 136 E HN 0.227 nan 8.360 nan 0.000 0.452 137 L N 0.713 121.998 121.223 0.103 0.000 2.012 137 L HA -0.194 4.148 4.340 0.003 0.000 0.210 137 L C 2.117 179.105 176.870 0.197 0.000 1.073 137 L CA 1.641 56.570 54.840 0.148 0.000 0.748 137 L CB -0.631 41.546 42.059 0.196 0.000 0.891 137 L HN 0.109 nan 8.230 nan 0.000 0.431 138 F N 0.481 120.461 119.950 0.050 0.000 2.069 138 F HA -0.274 4.256 4.527 0.004 0.000 0.298 138 F C 2.774 178.515 175.800 -0.097 0.000 1.113 138 F CA 2.277 60.240 58.000 -0.063 0.000 1.214 138 F CB -0.496 38.460 39.000 -0.073 0.000 0.978 138 F HN 0.079 nan 8.300 nan 0.000 0.474 139 R N 0.501 120.915 120.500 -0.144 0.000 2.091 139 R HA -0.218 4.124 4.340 0.003 0.000 0.238 139 R C 2.415 178.563 176.300 -0.254 0.000 1.136 139 R CA 1.809 57.739 56.100 -0.284 0.000 0.959 139 R CB -0.739 29.515 30.300 -0.076 0.000 0.856 139 R HN 0.478 nan 8.270 nan 0.000 0.437 140 N N -0.126 118.501 118.700 -0.122 0.000 2.188 140 N HA -0.148 4.594 4.740 0.003 0.000 0.184 140 N C 0.631 176.080 175.510 -0.102 0.000 1.018 140 N CA 1.400 54.396 53.050 -0.090 0.000 0.858 140 N CB 0.020 38.491 38.487 -0.028 0.000 0.989 140 N HN 0.231 nan 8.380 nan 0.000 0.426 141 D N 0.803 121.145 120.400 -0.096 0.000 2.149 141 D HA -0.001 4.641 4.640 0.003 0.000 0.201 141 D C 2.048 178.242 176.300 -0.176 0.000 0.972 141 D CA 0.371 54.329 54.000 -0.069 0.000 0.835 141 D CB -0.084 40.755 40.800 0.064 0.000 0.966 141 D HN 0.354 nan 8.370 nan 0.000 0.476 142 I N 1.150 121.506 120.570 -0.358 0.000 2.179 142 I HA -0.271 3.901 4.170 0.003 0.000 0.242 142 I C 2.434 178.296 176.117 -0.425 0.000 1.088 142 I CA 1.052 62.075 61.300 -0.461 0.000 1.357 142 I CB -0.235 37.322 38.000 -0.738 0.000 1.051 142 I HN -0.070 nan 8.210 nan 0.000 0.409 143 A N 0.809 123.403 122.820 -0.376 0.000 1.940 143 A HA -0.224 4.098 4.320 0.003 0.000 0.219 143 A C 2.545 180.097 177.584 -0.053 0.000 1.176 143 A CA 2.020 53.919 52.037 -0.231 0.000 0.631 143 A CB -0.851 18.054 19.000 -0.159 0.000 0.814 143 A HN 0.459 nan 8.150 nan 0.000 0.446 144 A N -0.304 122.485 122.820 -0.052 0.000 1.902 144 A HA -0.156 4.166 4.320 0.003 0.000 0.217 144 A C 2.077 179.686 177.584 0.042 0.000 1.181 144 A CA 1.806 53.844 52.037 0.001 0.000 0.623 144 A CB -0.333 18.664 19.000 -0.005 0.000 0.818 144 A HN 0.386 nan 8.150 nan 0.000 0.443 145 K N -1.035 119.391 120.400 0.043 0.000 2.097 145 K HA -0.104 4.218 4.320 0.003 0.000 0.205 145 K C 1.793 178.524 176.600 0.217 0.000 1.050 145 K CA 1.165 57.511 56.287 0.098 0.000 0.938 145 K CB -0.653 31.895 32.500 0.080 0.000 0.718 145 K HN 0.587 nan 8.250 nan 0.000 0.442 146 Y N 1.823 122.129 120.300 0.011 0.000 2.181 146 Y HA -0.154 4.398 4.550 0.003 0.000 0.288 146 Y C 2.512 178.457 175.900 0.074 0.000 1.146 146 Y CA 0.912 59.060 58.100 0.081 0.000 1.164 146 Y CB -0.514 38.021 38.460 0.124 0.000 0.982 146 Y HN 0.084 nan 8.280 nan 0.000 0.515 147 K N 0.543 121.061 120.400 0.198 0.000 2.057 147 K HA -0.244 4.077 4.320 0.003 0.000 0.207 147 K C 2.130 178.774 176.600 0.074 0.000 1.049 147 K CA 1.678 58.027 56.287 0.104 0.000 0.931 147 K CB -0.201 32.336 32.500 0.063 0.000 0.714 147 K HN 0.357 nan 8.250 nan 0.000 0.440 148 E N 0.496 120.738 120.200 0.072 0.000 2.097 148 E HA -0.216 4.136 4.350 0.003 0.000 0.196 148 E C 1.745 178.369 176.600 0.041 0.000 1.000 148 E CA 1.490 57.918 56.400 0.047 0.000 0.804 148 E CB -0.042 29.685 29.700 0.044 0.000 0.740 148 E HN 0.376 nan 8.360 nan 0.000 0.454 149 L N -0.862 120.392 121.223 0.053 0.000 2.558 149 L HA 0.169 4.511 4.340 0.003 0.000 0.225 149 L C 1.441 178.338 176.870 0.046 0.000 1.128 149 L CA 0.350 55.208 54.840 0.030 0.000 0.868 149 L CB 0.132 42.187 42.059 -0.006 0.000 1.006 149 L HN 0.387 nan 8.230 nan 0.000 0.454 150 G N 0.627 109.462 108.800 0.058 0.000 2.176 150 G HA2 -0.346 3.616 3.960 0.003 0.000 0.252 150 G HA3 -0.346 3.616 3.960 0.003 0.000 0.252 150 G C 0.003 174.933 174.900 0.049 0.000 1.024 150 G CA -0.079 45.045 45.100 0.040 0.000 0.755 150 G HN 0.233 nan 8.290 nan 0.000 0.507 151 F N 0.560 120.446 119.950 -0.107 0.000 2.404 151 F HA 0.647 5.176 4.527 0.003 0.000 0.345 151 F C 0.979 176.699 175.800 -0.134 0.000 1.110 151 F CA -0.694 57.190 58.000 -0.193 0.000 1.130 151 F CB 1.274 40.018 39.000 -0.427 0.000 1.129 151 F HN 0.025 nan 8.300 nan 0.000 0.500 152 Q N 3.782 122.981 119.800 -1.002 0.000 2.580 152 Q HA 0.382 4.724 4.340 0.003 0.000 0.239 152 Q C 0.489 175.798 176.000 -1.150 0.000 0.873 152 Q CA 0.653 55.981 55.803 -0.791 0.000 0.951 152 Q CB 1.120 29.622 28.738 -0.393 0.000 1.172 152 Q HN 0.859 nan 8.270 nan 0.000 0.616 153 G N 0.000 108.004 108.800 -1.326 0.000 5.446 153 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 153 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 153 G CA 0.000 44.644 45.100 -0.761 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925