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 1h2i_1_L DATA FIRST_RESID 24 DATA SEQUENCE LCFGQCQYTA EEYQAIQKAL RQRLGPEYIS SRMAGGGQKV CYIEGHRVIN DATA SEQUENCE LANEMFGYNG WAHSITQQNV DFVDLNNGKF YVGVCAFVRV QLKDGSYHED DATA SEQUENCE VGYGVSEGLK SKALSLEKAR KEAVTDGLKR ALRSFGNALG NCILDKDYLR DATA SEQUENCE SLNKLPRQLP LEVDLTKAKR QDLEPSVEEA RYNSCR 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 24 L HA 0.000 nan 4.340 nan 0.000 0.249 24 L C 0.000 176.849 176.870 -0.034 0.000 1.165 24 L CA 0.000 54.819 54.840 -0.035 0.000 0.813 24 L CB 0.000 42.039 42.059 -0.033 0.000 0.961 25 C N -1.745 117.546 119.300 -0.015 0.000 2.705 25 C HA 0.464 4.924 4.460 0.000 0.000 0.311 25 C C 1.171 176.171 174.990 0.016 0.000 1.576 25 C CA -0.891 58.138 59.018 0.019 0.000 2.161 25 C CB -0.312 27.451 27.740 0.038 0.000 2.032 25 C HN 0.373 nan 8.230 nan 0.000 0.616 26 F N 1.377 121.293 119.950 -0.057 0.000 2.572 26 F HA 0.441 4.968 4.527 0.000 0.000 0.370 26 F C 1.481 177.252 175.800 -0.048 0.000 1.103 26 F CA 1.991 59.953 58.000 -0.063 0.000 1.286 26 F CB 0.164 39.126 39.000 -0.063 0.000 1.105 26 F HN 1.243 nan 8.300 nan 0.000 0.583 27 G N 3.960 112.348 108.800 -0.686 0.000 2.217 27 G HA2 -0.311 3.649 3.960 0.000 0.000 0.246 27 G HA3 -0.311 3.649 3.960 0.000 0.000 0.246 27 G C 0.629 175.404 174.900 -0.209 0.000 0.990 27 G CA 0.432 45.323 45.100 -0.348 0.000 0.627 27 G HN 0.636 nan 8.290 nan 0.000 0.522 28 Q N -0.699 118.983 119.800 -0.196 0.000 2.139 28 Q HA 0.364 4.704 4.340 0.000 0.000 0.219 28 Q C 0.720 176.632 176.000 -0.147 0.000 0.805 28 Q CA -0.212 55.514 55.803 -0.128 0.000 1.024 28 Q CB 1.048 29.741 28.738 -0.076 0.000 1.163 28 Q HN 0.509 nan 8.270 nan 0.000 0.485 29 C N 1.239 120.404 119.300 -0.224 0.000 2.500 29 C HA 0.340 4.800 4.460 0.000 0.000 0.367 29 C C 0.262 175.118 174.990 -0.223 0.000 1.283 29 C CA -0.194 58.685 59.018 -0.231 0.000 2.456 29 C CB 0.869 28.409 27.740 -0.332 0.000 2.457 29 C HN 0.404 nan 8.230 nan 0.000 0.632 30 Q N 0.255 119.945 119.800 -0.183 0.000 2.356 30 Q HA 0.399 4.739 4.340 0.000 0.000 0.270 30 Q C -1.728 174.209 176.000 -0.104 0.000 1.058 30 Q CA -0.443 55.298 55.803 -0.104 0.000 0.802 30 Q CB 1.222 29.935 28.738 -0.043 0.000 1.303 30 Q HN 0.742 nan 8.270 nan 0.000 0.444 31 Y N 1.193 121.498 120.300 0.009 0.000 2.411 31 Y HA 0.051 4.601 4.550 -0.000 0.000 0.333 31 Y C 1.114 177.047 175.900 0.055 0.000 1.186 31 Y CA 0.451 58.583 58.100 0.053 0.000 1.381 31 Y CB 0.996 39.530 38.460 0.122 0.000 1.273 31 Y HN 0.543 nan 8.280 nan 0.000 0.546 32 T N -0.703 113.985 114.554 0.223 0.000 2.899 32 T HA 0.366 4.716 4.350 0.000 0.000 0.295 32 T C 1.258 176.080 174.700 0.203 0.000 1.033 32 T CA -0.384 61.807 62.100 0.151 0.000 1.084 32 T CB 1.419 70.351 68.868 0.107 0.000 0.979 32 T HN 0.799 nan 8.240 nan 0.000 0.532 33 A N 0.797 123.708 122.820 0.151 0.000 1.917 33 A HA -0.160 4.160 4.320 0.000 0.000 0.219 33 A C 2.312 180.008 177.584 0.188 0.000 1.182 33 A CA 2.041 54.187 52.037 0.182 0.000 0.633 33 A CB -1.138 17.930 19.000 0.114 0.000 0.819 33 A HN 1.031 nan 8.150 nan 0.000 0.448 34 E N -0.796 119.477 120.200 0.122 0.000 2.051 34 E HA -0.242 4.108 4.350 0.000 0.000 0.192 34 E C 2.115 178.758 176.600 0.071 0.000 0.991 34 E CA 1.409 57.857 56.400 0.081 0.000 0.799 34 E CB -0.130 29.606 29.700 0.060 0.000 0.748 34 E HN 0.787 nan 8.360 nan 0.000 0.449 35 E N -0.571 119.703 120.200 0.124 0.000 2.072 35 E HA -0.219 4.131 4.350 0.000 0.000 0.191 35 E C 2.035 178.658 176.600 0.038 0.000 0.985 35 E CA 0.974 57.450 56.400 0.126 0.000 0.801 35 E CB -0.265 29.595 29.700 0.268 0.000 0.750 35 E HN 0.309 nan 8.360 nan 0.000 0.452 36 Y N 1.662 121.976 120.300 0.023 0.000 2.081 36 Y HA -0.322 4.228 4.550 0.000 0.000 0.280 36 Y C 2.313 178.161 175.900 -0.086 0.000 1.163 36 Y CA 2.464 60.500 58.100 -0.107 0.000 1.135 36 Y CB -0.647 37.796 38.460 -0.029 0.000 0.970 36 Y HN 0.071 nan 8.280 nan 0.000 0.498 37 Q N 0.095 119.619 119.800 -0.461 0.000 2.061 37 Q HA -0.213 4.127 4.340 0.000 0.000 0.204 37 Q C 2.394 178.183 176.000 -0.351 0.000 0.984 37 Q CA 1.764 57.287 55.803 -0.466 0.000 0.846 37 Q CB -0.433 28.248 28.738 -0.096 0.000 0.902 37 Q HN 0.645 nan 8.270 nan 0.000 0.421 38 A N 0.681 123.373 122.820 -0.213 0.000 1.902 38 A HA -0.176 4.144 4.320 0.000 0.000 0.217 38 A C 1.978 179.434 177.584 -0.214 0.000 1.181 38 A CA 1.379 53.318 52.037 -0.163 0.000 0.623 38 A CB -0.626 18.318 19.000 -0.094 0.000 0.818 38 A HN 0.465 nan 8.150 nan 0.000 0.443 39 I N -1.098 119.311 120.570 -0.268 0.000 2.252 39 I HA -0.231 3.939 4.170 0.000 0.000 0.245 39 I C 2.781 178.719 176.117 -0.297 0.000 1.102 39 I CA 1.060 62.189 61.300 -0.285 0.000 1.385 39 I CB -0.325 37.502 38.000 -0.289 0.000 1.064 39 I HN 0.305 nan 8.210 nan 0.000 0.414 40 Q N 1.320 120.862 119.800 -0.430 0.000 2.077 40 Q HA -0.255 4.085 4.340 0.000 0.000 0.206 40 Q C 2.175 178.046 176.000 -0.213 0.000 0.989 40 Q CA 1.884 57.481 55.803 -0.343 0.000 0.853 40 Q CB -0.180 28.249 28.738 -0.515 0.000 0.907 40 Q HN 0.498 nan 8.270 nan 0.000 0.418 41 K N -0.363 119.908 120.400 -0.216 0.000 2.001 41 K HA -0.070 4.250 4.320 0.000 0.000 0.208 41 K C 2.089 178.610 176.600 -0.132 0.000 1.048 41 K CA 1.161 57.361 56.287 -0.144 0.000 0.932 41 K CB -0.252 32.172 32.500 -0.126 0.000 0.715 41 K HN 0.167 nan 8.250 nan 0.000 0.437 42 A N 1.556 124.284 122.820 -0.153 0.000 1.940 42 A HA -0.162 4.158 4.320 0.000 0.000 0.219 42 A C 2.110 179.601 177.584 -0.156 0.000 1.176 42 A CA 1.373 53.320 52.037 -0.150 0.000 0.631 42 A CB -0.756 18.139 19.000 -0.175 0.000 0.814 42 A HN 0.195 nan 8.150 nan 0.000 0.446 43 L N -1.090 120.037 121.223 -0.160 0.000 2.191 43 L HA -0.183 4.157 4.340 0.000 0.000 0.212 43 L C 2.761 179.568 176.870 -0.106 0.000 1.103 43 L CA 1.070 55.832 54.840 -0.130 0.000 0.769 43 L CB -0.408 41.604 42.059 -0.078 0.000 0.908 43 L HN 0.389 nan 8.230 nan 0.000 0.438 44 R N -0.130 120.313 120.500 -0.096 0.000 2.115 44 R HA -0.068 4.272 4.340 0.000 0.000 0.230 44 R C 0.600 176.847 176.300 -0.087 0.000 1.111 44 R CA 0.337 56.388 56.100 -0.081 0.000 0.976 44 R CB -0.240 30.020 30.300 -0.066 0.000 0.870 44 R HN 0.500 nan 8.270 nan 0.000 0.445 45 Q N 1.514 121.258 119.800 -0.093 0.000 2.333 45 Q HA -0.021 4.319 4.340 0.000 0.000 0.299 45 Q C -0.137 175.799 176.000 -0.106 0.000 1.067 45 Q CA 0.571 56.323 55.803 -0.084 0.000 0.943 45 Q CB 0.456 29.143 28.738 -0.085 0.000 1.233 45 Q HN 0.090 nan 8.270 nan 0.000 0.401 46 R N 1.820 122.278 120.500 -0.070 0.000 2.549 46 R HA 0.470 4.810 4.340 0.000 0.000 0.267 46 R C -0.132 176.145 176.300 -0.039 0.000 1.045 46 R CA -0.648 55.393 56.100 -0.098 0.000 1.115 46 R CB 0.507 30.820 30.300 0.022 0.000 1.121 46 R HN 0.539 nan 8.270 nan 0.000 0.543 47 L N -0.375 120.820 121.223 -0.047 0.000 2.325 47 L HA 0.542 4.882 4.340 0.000 0.000 0.279 47 L C 0.877 177.887 176.870 0.233 0.000 1.054 47 L CA -0.977 53.867 54.840 0.007 0.000 0.804 47 L CB 0.848 42.723 42.059 -0.306 0.000 1.200 47 L HN 0.596 nan 8.230 nan 0.000 0.436 48 G N 1.395 110.349 108.800 0.256 0.000 2.684 48 G HA2 0.254 4.214 3.960 0.000 0.000 0.255 48 G HA3 0.254 4.214 3.960 0.000 0.000 0.255 48 G C -1.765 173.250 174.900 0.191 0.000 1.219 48 G CA -0.906 44.313 45.100 0.199 0.000 0.901 48 G HN 0.592 nan 8.290 nan 0.000 0.548 49 P HA -0.088 nan 4.420 nan 0.000 0.219 49 P C 1.628 178.927 177.300 -0.001 0.000 1.146 49 P CA 1.167 64.280 63.100 0.021 0.000 0.808 49 P CB 0.180 31.868 31.700 -0.020 0.000 0.779 50 E N -1.360 118.818 120.200 -0.038 0.000 2.409 50 E HA -0.180 4.170 4.350 0.000 0.000 0.198 50 E C 1.084 177.517 176.600 -0.278 0.000 1.024 50 E CA 1.206 57.503 56.400 -0.172 0.000 0.861 50 E CB -1.008 28.543 29.700 -0.249 0.000 0.788 50 E HN 0.421 nan 8.360 nan 0.000 0.521 51 Y N 0.715 120.992 120.300 -0.039 0.000 2.479 51 Y HA 0.148 4.698 4.550 0.000 0.000 0.283 51 Y C 1.229 177.072 175.900 -0.096 0.000 1.109 51 Y CA -0.325 57.738 58.100 -0.062 0.000 1.239 51 Y CB 0.481 38.916 38.460 -0.042 0.000 1.108 51 Y HN -0.088 nan 8.280 nan 0.000 0.548 52 I N 1.410 122.027 120.570 0.077 0.000 2.441 52 I HA 0.164 4.334 4.170 0.000 0.000 0.287 52 I C 0.463 176.492 176.117 -0.147 0.000 1.049 52 I CA -0.284 60.998 61.300 -0.029 0.000 1.381 52 I CB 0.312 38.327 38.000 0.025 0.000 1.409 52 I HN 0.024 nan 8.210 nan 0.000 0.523 53 S N 4.147 119.647 115.700 -0.333 0.000 2.704 53 S HA 0.918 5.388 4.470 0.000 0.000 0.296 53 S C -0.383 173.949 174.600 -0.446 0.000 1.138 53 S CA -0.678 57.281 58.200 -0.400 0.000 0.875 53 S CB 2.292 65.201 63.200 -0.486 0.000 1.151 53 S HN 0.719 nan 8.310 nan 0.000 0.500 54 S N -0.393 115.189 115.700 -0.197 0.000 2.596 54 S HA 0.879 5.349 4.470 0.000 0.000 0.270 54 S C -1.008 173.728 174.600 0.227 0.000 1.155 54 S CA -1.215 57.024 58.200 0.065 0.000 0.827 54 S CB 1.680 64.903 63.200 0.038 0.000 1.130 54 S HN 1.253 nan 8.310 nan 0.000 0.467 55 R N -0.163 120.495 120.500 0.263 0.000 2.817 55 R HA 0.681 5.021 4.340 0.000 0.000 0.268 55 R C -1.278 175.088 176.300 0.111 0.000 1.027 55 R CA -1.113 55.098 56.100 0.184 0.000 0.928 55 R CB 0.859 31.266 30.300 0.177 0.000 1.228 55 R HN 0.485 nan 8.270 nan 0.000 0.469 56 M N 1.929 121.575 119.600 0.077 0.000 2.108 56 M HA 0.376 4.856 4.480 0.000 0.000 0.354 56 M C -0.082 176.246 176.300 0.047 0.000 1.229 56 M CA -0.623 54.711 55.300 0.056 0.000 1.081 56 M CB 1.027 33.654 32.600 0.045 0.000 1.606 56 M HN 0.891 nan 8.290 nan 0.000 0.467 57 A N 3.041 125.887 122.820 0.044 0.000 2.313 57 A HA 0.569 4.889 4.320 0.000 0.000 0.261 57 A C 1.359 178.963 177.584 0.033 0.000 1.090 57 A CA 0.142 52.201 52.037 0.036 0.000 0.807 57 A CB -0.116 18.904 19.000 0.034 0.000 1.055 57 A HN 0.987 nan 8.150 nan 0.000 0.492 58 G N 0.400 109.219 108.800 0.033 0.000 2.442 58 G HA2 -0.036 3.924 3.960 0.000 0.000 0.219 58 G HA3 -0.036 3.924 3.960 0.000 0.000 0.219 58 G C 1.174 176.090 174.900 0.026 0.000 1.141 58 G CA 1.111 46.231 45.100 0.032 0.000 0.763 58 G HN 1.328 nan 8.290 nan 0.000 0.554 59 G N 0.059 108.873 108.800 0.023 0.000 3.094 59 G HA2 0.371 4.331 3.960 0.000 0.000 0.208 59 G HA3 0.371 4.331 3.960 0.000 0.000 0.208 59 G C 1.207 176.118 174.900 0.019 0.000 1.189 59 G CA 0.449 45.560 45.100 0.019 0.000 0.856 59 G HN 1.338 nan 8.290 nan 0.000 0.510 60 G N -0.168 108.646 108.800 0.023 0.000 2.305 60 G HA2 -0.231 3.729 3.960 0.000 0.000 0.287 60 G HA3 -0.231 3.729 3.960 0.000 0.000 0.287 60 G C 0.119 175.033 174.900 0.023 0.000 1.036 60 G CA 0.556 45.669 45.100 0.022 0.000 0.887 60 G HN 1.073 nan 8.290 nan 0.000 0.505 61 Q N -1.101 118.715 119.800 0.027 0.000 2.356 61 Q HA 0.658 4.998 4.340 0.000 0.000 0.270 61 Q C -0.088 175.935 176.000 0.037 0.000 1.058 61 Q CA -1.234 54.586 55.803 0.028 0.000 0.802 61 Q CB 2.100 30.852 28.738 0.024 0.000 1.303 61 Q HN 0.178 nan 8.270 nan 0.000 0.444 62 K N 1.678 122.101 120.400 0.038 0.000 2.489 62 K HA 0.178 4.498 4.320 0.000 0.000 0.278 62 K C -1.128 175.510 176.600 0.062 0.000 1.000 62 K CA 0.023 56.339 56.287 0.049 0.000 1.012 62 K CB 0.588 33.110 32.500 0.037 0.000 0.903 62 K HN 0.543 nan 8.250 nan 0.000 0.485 63 V N 5.096 125.066 119.914 0.093 0.000 2.525 63 V HA 0.194 4.314 4.120 0.000 0.000 0.299 63 V C -0.377 175.833 176.094 0.194 0.000 1.034 63 V CA -1.005 61.368 62.300 0.121 0.000 0.863 63 V CB 1.456 33.345 31.823 0.110 0.000 0.999 63 V HN 0.902 nan 8.190 nan 0.000 0.423 64 C N 5.416 124.814 119.300 0.162 0.000 2.405 64 C HA 0.892 5.352 4.460 0.000 0.000 0.365 64 C C -0.259 174.883 174.990 0.253 0.000 1.233 64 C CA -0.553 58.555 59.018 0.150 0.000 2.230 64 C CB 0.085 27.878 27.740 0.089 0.000 2.443 64 C HN 0.954 nan 8.230 nan 0.000 0.556 65 Y N -0.475 119.853 120.300 0.046 0.000 2.713 65 Y HA 0.769 5.319 4.550 -0.000 0.000 0.335 65 Y C -1.429 174.492 175.900 0.036 0.000 1.222 65 Y CA -1.501 56.620 58.100 0.036 0.000 1.061 65 Y CB 0.403 38.880 38.460 0.028 0.000 1.314 65 Y HN 0.486 nan 8.280 nan 0.000 0.453 66 I N 2.145 122.805 120.570 0.151 0.000 2.441 66 I HA 0.333 4.503 4.170 0.000 0.000 0.295 66 I C -0.509 175.701 176.117 0.155 0.000 0.994 66 I CA -0.875 60.445 61.300 0.033 0.000 1.144 66 I CB 1.809 39.825 38.000 0.027 0.000 1.314 66 I HN 0.605 nan 8.210 nan 0.000 0.445 67 E N 3.439 123.660 120.200 0.035 0.000 2.360 67 E HA 0.095 4.445 4.350 0.000 0.000 0.269 67 E C 1.104 177.696 176.600 -0.014 0.000 1.022 67 E CA 0.029 56.482 56.400 0.088 0.000 0.887 67 E CB 1.168 30.861 29.700 -0.011 0.000 0.990 67 E HN 0.864 nan 8.360 nan 0.000 0.426 68 G N 3.111 111.961 108.800 0.083 0.000 2.505 68 G HA2 -0.356 3.604 3.960 0.000 0.000 0.220 68 G HA3 -0.356 3.604 3.960 0.000 0.000 0.220 68 G C 1.271 176.218 174.900 0.079 0.000 1.145 68 G CA 1.409 46.556 45.100 0.077 0.000 0.761 68 G HN 0.840 nan 8.290 nan 0.000 0.571 69 H N 0.091 119.217 119.070 0.093 0.000 2.456 69 H HA 0.104 4.660 4.556 0.000 0.000 0.296 69 H C 2.307 177.692 175.328 0.094 0.000 1.079 69 H CA 1.046 57.149 56.048 0.091 0.000 1.322 69 H CB -0.233 29.576 29.762 0.078 0.000 1.388 69 H HN 0.294 nan 8.280 nan 0.000 0.538 70 R N 0.680 120.987 120.500 -0.322 0.000 2.093 70 R HA 0.012 4.352 4.340 0.000 0.000 0.224 70 R C 2.611 178.916 176.300 0.008 0.000 1.101 70 R CA 0.998 57.032 56.100 -0.110 0.000 0.979 70 R CB -0.170 30.070 30.300 -0.099 0.000 0.877 70 R HN 0.215 nan 8.270 nan 0.000 0.441 71 V N 1.680 121.577 119.914 -0.029 0.000 2.407 71 V HA -0.214 3.906 4.120 0.000 0.000 0.248 71 V C 2.370 178.423 176.094 -0.069 0.000 1.055 71 V CA 1.533 63.800 62.300 -0.056 0.000 1.049 71 V CB -0.400 31.392 31.823 -0.052 0.000 0.662 71 V HN 0.218 nan 8.190 nan 0.000 0.455 72 I N 0.464 121.047 120.570 0.022 0.000 2.179 72 I HA -0.233 3.937 4.170 0.000 0.000 0.242 72 I C 2.359 178.551 176.117 0.124 0.000 1.088 72 I CA 1.487 62.854 61.300 0.111 0.000 1.357 72 I CB -0.428 37.717 38.000 0.242 0.000 1.051 72 I HN 0.354 nan 8.210 nan 0.000 0.409 73 N N 0.624 119.397 118.700 0.121 0.000 2.244 73 N HA -0.080 4.660 4.740 0.000 0.000 0.183 73 N C 1.925 177.469 175.510 0.057 0.000 1.016 73 N CA 1.054 54.179 53.050 0.126 0.000 0.866 73 N CB -0.241 38.330 38.487 0.140 0.000 0.980 73 N HN 0.315 nan 8.380 nan 0.000 0.430 74 L N 0.554 121.773 121.223 -0.006 0.000 2.046 74 L HA -0.121 4.219 4.340 0.000 0.000 0.208 74 L C 2.370 179.124 176.870 -0.193 0.000 1.077 74 L CA 1.190 55.971 54.840 -0.098 0.000 0.747 74 L CB -0.429 41.530 42.059 -0.166 0.000 0.896 74 L HN 0.105 nan 8.230 nan 0.000 0.432 75 A N 0.061 122.725 122.820 -0.260 0.000 1.877 75 A HA -0.212 4.108 4.320 0.000 0.000 0.216 75 A C 2.058 179.548 177.584 -0.156 0.000 1.186 75 A CA 1.857 53.618 52.037 -0.460 0.000 0.620 75 A CB -0.589 17.689 19.000 -1.203 0.000 0.822 75 A HN 0.436 nan 8.150 nan 0.000 0.443 76 N N 0.060 118.853 118.700 0.156 0.000 2.120 76 N HA -0.128 4.612 4.740 0.000 0.000 0.188 76 N C 1.530 177.167 175.510 0.210 0.000 1.024 76 N CA 1.431 54.723 53.050 0.404 0.000 0.852 76 N CB -0.310 38.425 38.487 0.414 0.000 1.003 76 N HN 0.477 nan 8.380 nan 0.000 0.424 77 E N 0.309 120.554 120.200 0.075 0.000 2.152 77 E HA -0.080 4.270 4.350 0.000 0.000 0.192 77 E C 1.839 178.384 176.600 -0.092 0.000 0.983 77 E CA 0.406 56.816 56.400 0.018 0.000 0.818 77 E CB -0.169 29.535 29.700 0.006 0.000 0.758 77 E HN 0.280 nan 8.360 nan 0.000 0.467 78 M N -0.542 118.900 119.600 -0.262 0.000 2.156 78 M HA -0.027 4.453 4.480 0.000 0.000 0.264 78 M C 1.114 177.073 176.300 -0.569 0.000 1.067 78 M CA 1.462 56.426 55.300 -0.559 0.000 1.131 78 M CB -0.025 31.979 32.600 -0.993 0.000 1.368 78 M HN -0.020 nan 8.290 nan 0.000 0.416 79 F N -0.178 119.784 119.950 0.019 0.000 2.720 79 F HA 0.575 5.102 4.527 -0.000 0.000 0.301 79 F C 1.154 177.056 175.800 0.171 0.000 1.103 79 F CA 0.113 58.183 58.000 0.116 0.000 1.291 79 F CB -0.340 38.759 39.000 0.164 0.000 1.086 79 F HN 0.218 nan 8.300 nan 0.000 0.592 80 G N 0.332 109.317 108.800 0.309 0.000 2.712 80 G HA2 -0.271 3.689 3.960 0.000 0.000 0.686 80 G HA3 -0.271 3.689 3.960 0.000 0.000 0.686 80 G C 0.200 175.248 174.900 0.247 0.000 1.181 80 G CA -0.399 44.824 45.100 0.204 0.000 0.762 80 G HN 0.385 nan 8.290 nan 0.000 0.641 81 Y N -0.304 120.137 120.300 0.235 0.000 2.384 81 Y HA -0.101 4.449 4.550 0.000 0.000 0.289 81 Y C 1.754 177.696 175.900 0.071 0.000 1.152 81 Y CA 1.851 60.057 58.100 0.177 0.000 1.258 81 Y CB -0.253 38.268 38.460 0.102 0.000 0.979 81 Y HN 0.695 nan 8.280 nan 0.000 0.549 82 N N -0.548 117.771 118.700 -0.633 0.000 2.275 82 N HA 0.283 5.023 4.740 0.000 0.000 0.236 82 N C 1.267 176.789 175.510 0.021 0.000 1.154 82 N CA 0.192 53.018 53.050 -0.374 0.000 0.866 82 N CB 0.390 38.525 38.487 -0.586 0.000 1.093 82 N HN 0.322 nan 8.380 nan 0.000 0.515 83 G N 0.107 109.013 108.800 0.176 0.000 3.044 83 G HA2 0.093 4.053 3.960 0.000 0.000 0.223 83 G HA3 0.093 4.053 3.960 0.000 0.000 0.223 83 G C -0.225 174.950 174.900 0.458 0.000 1.123 83 G CA -0.360 44.936 45.100 0.326 0.000 0.765 83 G HN 0.493 nan 8.290 nan 0.000 0.546 84 W N -1.248 120.201 121.300 0.249 0.000 3.062 84 W HA 0.802 5.462 4.660 -0.000 0.000 0.336 84 W C -1.167 175.435 176.519 0.139 0.000 1.224 84 W CA -1.553 55.886 57.345 0.157 0.000 1.159 84 W CB 1.049 30.485 29.460 -0.040 0.000 1.454 84 W HN 0.234 nan 8.180 nan 0.000 0.569 85 A N 2.086 124.984 122.820 0.130 0.000 2.599 85 A HA 0.820 5.140 4.320 0.000 0.000 0.290 85 A C -1.501 176.217 177.584 0.223 0.000 1.101 85 A CA -0.642 51.270 52.037 -0.208 0.000 0.674 85 A CB 1.981 20.705 19.000 -0.460 0.000 1.277 85 A HN 1.338 nan 8.150 nan 0.000 0.419 86 H N -0.760 118.291 119.070 -0.031 0.000 3.046 86 H HA 0.824 5.380 4.556 -0.000 0.000 0.361 86 H C -1.226 174.127 175.328 0.043 0.000 1.235 86 H CA -0.065 56.054 56.048 0.119 0.000 1.146 86 H CB 1.314 31.233 29.762 0.261 0.000 1.859 86 H HN 1.277 nan 8.280 nan 0.000 0.548 87 S N 1.895 117.617 115.700 0.037 0.000 2.627 87 S HA 0.600 5.070 4.470 0.000 0.000 0.283 87 S C -0.617 174.023 174.600 0.067 0.000 1.127 87 S CA -1.015 57.151 58.200 -0.057 0.000 0.863 87 S CB 1.642 64.820 63.200 -0.036 0.000 1.121 87 S HN 0.553 nan 8.310 nan 0.000 0.479 88 I N 2.882 123.477 120.570 0.041 0.000 2.287 88 I HA 0.187 4.357 4.170 0.000 0.000 0.290 88 I C 1.653 177.824 176.117 0.089 0.000 1.069 88 I CA -0.470 60.885 61.300 0.092 0.000 1.237 88 I CB 1.164 39.204 38.000 0.066 0.000 1.418 88 I HN 1.016 nan 8.210 nan 0.000 0.481 89 T N 2.045 116.676 114.554 0.128 0.000 2.867 89 T HA -0.117 4.233 4.350 0.000 0.000 0.268 89 T C 0.691 175.452 174.700 0.102 0.000 1.057 89 T CA 0.887 63.045 62.100 0.097 0.000 1.136 89 T CB 0.118 69.045 68.868 0.097 0.000 0.874 89 T HN 0.631 nan 8.240 nan 0.000 0.466 90 Q N -0.387 119.525 119.800 0.188 0.000 2.545 90 Q HA 0.325 4.665 4.340 0.000 0.000 0.273 90 Q C -2.336 173.811 176.000 0.244 0.000 0.975 90 Q CA -0.679 55.236 55.803 0.186 0.000 0.876 90 Q CB 1.885 30.711 28.738 0.146 0.000 1.472 90 Q HN 0.416 nan 8.270 nan 0.000 0.389 91 Q N 2.784 122.670 119.800 0.143 0.000 2.285 91 Q HA 0.457 4.797 4.340 0.000 0.000 0.269 91 Q C -1.874 174.168 176.000 0.070 0.000 1.030 91 Q CA -0.525 55.331 55.803 0.087 0.000 0.788 91 Q CB 1.634 30.384 28.738 0.019 0.000 1.266 91 Q HN 0.598 nan 8.270 nan 0.000 0.438 92 N N 3.369 122.111 118.700 0.070 0.000 2.346 92 N HA 0.288 5.028 4.740 0.000 0.000 0.289 92 N C -1.472 174.033 175.510 -0.009 0.000 1.027 92 N CA -0.274 52.811 53.050 0.059 0.000 0.864 92 N CB 2.110 40.679 38.487 0.136 0.000 1.370 92 N HN 0.405 nan 8.380 nan 0.000 0.481 93 V N 4.072 123.970 119.914 -0.026 0.000 2.405 93 V HA 0.058 4.178 4.120 0.000 0.000 0.264 93 V C 0.941 177.023 176.094 -0.021 0.000 1.048 93 V CA -0.189 62.063 62.300 -0.079 0.000 0.966 93 V CB 0.926 32.702 31.823 -0.080 0.000 1.015 93 V HN 0.652 nan 8.190 nan 0.000 0.477 94 D N 4.245 124.629 120.400 -0.026 0.000 2.117 94 D HA 0.013 4.653 4.640 0.000 0.000 0.198 94 D C 0.198 176.654 176.300 0.261 0.000 0.982 94 D CA 1.773 55.867 54.000 0.157 0.000 0.828 94 D CB 0.148 41.147 40.800 0.331 0.000 0.967 94 D HN 0.605 nan 8.370 nan 0.000 0.464 95 F N -3.101 116.902 119.950 0.089 0.000 2.769 95 F HA 0.482 5.009 4.527 -0.000 0.000 0.313 95 F C -1.734 174.125 175.800 0.097 0.000 1.146 95 F CA -1.343 56.712 58.000 0.093 0.000 0.934 95 F CB 1.135 40.200 39.000 0.109 0.000 1.283 95 F HN -0.375 nan 8.300 nan 0.000 0.443 96 V N 2.562 122.644 119.914 0.279 0.000 2.445 96 V HA 0.392 4.512 4.120 0.000 0.000 0.283 96 V C -1.391 174.939 176.094 0.394 0.000 1.014 96 V CA -0.417 62.021 62.300 0.230 0.000 0.852 96 V CB 1.182 33.061 31.823 0.093 0.000 1.021 96 V HN 0.754 nan 8.190 nan 0.000 0.435 97 D N 3.545 124.265 120.400 0.534 0.000 2.185 97 D HA 0.555 5.195 4.640 0.000 0.000 0.247 97 D C -0.556 176.001 176.300 0.428 0.000 1.027 97 D CA -0.342 53.914 54.000 0.428 0.000 0.861 97 D CB 2.953 43.965 40.800 0.355 0.000 1.202 97 D HN 0.397 nan 8.370 nan 0.000 0.453 98 L N 1.932 123.288 121.223 0.221 0.000 2.295 98 L HA 0.374 4.714 4.340 0.000 0.000 0.281 98 L C -0.131 176.743 176.870 0.007 0.000 1.018 98 L CA 0.021 54.823 54.840 -0.064 0.000 0.841 98 L CB 0.437 42.392 42.059 -0.173 0.000 1.218 98 L HN 0.283 nan 8.230 nan 0.000 0.424 99 N N 3.373 122.121 118.700 0.079 0.000 2.187 99 N HA 0.235 4.975 4.740 0.000 0.000 0.212 99 N C -0.386 175.121 175.510 -0.005 0.000 1.152 99 N CA -0.045 53.010 53.050 0.008 0.000 0.872 99 N CB 0.377 38.791 38.487 -0.122 0.000 1.025 99 N HN 0.726 nan 8.380 nan 0.000 0.514 100 N N -1.264 117.429 118.700 -0.011 0.000 2.473 100 N HA 0.016 4.756 4.740 0.000 0.000 0.265 100 N C 0.492 175.958 175.510 -0.074 0.000 1.610 100 N CA -0.191 52.846 53.050 -0.020 0.000 1.574 100 N CB -0.008 38.493 38.487 0.024 0.000 1.164 100 N HN -0.033 nan 8.380 nan 0.000 1.198 101 G N 0.356 109.108 108.800 -0.079 0.000 3.596 101 G HA2 0.323 4.283 3.960 0.000 0.000 0.274 101 G HA3 0.323 4.283 3.960 0.000 0.000 0.274 101 G C -0.164 174.605 174.900 -0.217 0.000 1.007 101 G CA -0.036 44.984 45.100 -0.134 0.000 0.825 101 G HN 0.102 nan 8.290 nan 0.000 0.508 102 K N -0.019 120.262 120.400 -0.199 0.000 2.221 102 K HA 0.654 4.974 4.320 0.000 0.000 0.243 102 K C -1.407 174.955 176.600 -0.398 0.000 0.968 102 K CA -0.761 55.391 56.287 -0.226 0.000 0.846 102 K CB 2.022 34.475 32.500 -0.078 0.000 1.141 102 K HN 0.014 nan 8.250 nan 0.000 0.434 103 F N 1.025 120.841 119.950 -0.223 0.000 2.450 103 F HA 0.376 4.903 4.527 0.000 0.000 0.332 103 F C -0.543 174.913 175.800 -0.573 0.000 1.093 103 F CA -0.616 57.265 58.000 -0.198 0.000 1.003 103 F CB 1.027 39.971 39.000 -0.094 0.000 1.151 103 F HN 0.316 nan 8.300 nan 0.000 0.474 104 Y N 1.769 122.268 120.300 0.331 0.000 2.326 104 Y HA 0.619 5.169 4.550 0.000 0.000 0.331 104 Y C -0.731 175.362 175.900 0.321 0.000 0.962 104 Y CA -1.119 57.171 58.100 0.318 0.000 1.167 104 Y CB 1.638 40.299 38.460 0.334 0.000 1.148 104 Y HN 0.195 nan 8.280 nan 0.000 0.463 105 V N 2.384 122.363 119.914 0.108 0.000 2.588 105 V HA 0.866 4.986 4.120 0.000 0.000 0.304 105 V C 0.031 175.813 176.094 -0.519 0.000 1.042 105 V CA -0.894 61.228 62.300 -0.296 0.000 0.877 105 V CB 2.041 33.745 31.823 -0.198 0.000 0.996 105 V HN 0.887 nan 8.190 nan 0.000 0.425 106 G N 2.788 110.908 108.800 -1.132 0.000 2.609 106 G HA2 0.668 4.628 3.960 0.000 0.000 0.308 106 G HA3 0.668 4.628 3.960 0.000 0.000 0.308 106 G C -1.418 173.110 174.900 -0.621 0.000 1.369 106 G CA -0.477 44.248 45.100 -0.626 0.000 0.958 106 G HN 0.555 nan 8.290 nan 0.000 0.499 107 V N 1.389 120.805 119.914 -0.829 0.000 2.789 107 V HA 0.612 4.732 4.120 0.000 0.000 0.311 107 V C 0.187 175.700 176.094 -0.969 0.000 1.073 107 V CA -0.856 61.044 62.300 -0.668 0.000 0.921 107 V CB 1.683 33.260 31.823 -0.409 0.000 1.009 107 V HN 1.168 nan 8.190 nan 0.000 0.426 108 C N 2.337 121.337 119.300 -0.501 0.000 2.614 108 C HA 1.040 5.500 4.460 0.000 0.000 0.320 108 C C -0.006 174.827 174.990 -0.261 0.000 1.200 108 C CA -0.574 58.236 59.018 -0.346 0.000 1.700 108 C CB 0.795 28.515 27.740 -0.034 0.000 2.275 108 C HN 1.341 nan 8.230 nan 0.000 0.492 109 A N 1.512 124.122 122.820 -0.350 0.000 2.449 109 A HA 0.844 5.164 4.320 0.000 0.000 0.302 109 A C -1.405 175.897 177.584 -0.469 0.000 1.048 109 A CA -0.357 51.532 52.037 -0.247 0.000 0.708 109 A CB 0.820 19.753 19.000 -0.113 0.000 1.274 109 A HN 0.812 nan 8.150 nan 0.000 0.410 110 F N 1.713 121.696 119.950 0.054 0.000 2.361 110 F HA 0.510 5.037 4.527 0.000 0.000 0.364 110 F C 0.060 175.910 175.800 0.084 0.000 1.117 110 F CA -0.542 57.500 58.000 0.069 0.000 1.071 110 F CB 2.008 41.044 39.000 0.060 0.000 1.188 110 F HN 0.261 nan 8.300 nan 0.000 0.464 111 V N 4.407 124.431 119.914 0.184 0.000 2.398 111 V HA 0.480 4.600 4.120 0.000 0.000 0.286 111 V C -0.132 176.100 176.094 0.230 0.000 1.026 111 V CA -0.931 61.493 62.300 0.206 0.000 0.868 111 V CB 1.714 33.650 31.823 0.188 0.000 0.982 111 V HN 0.643 nan 8.190 nan 0.000 0.443 112 R N 3.203 123.845 120.500 0.236 0.000 2.265 112 R HA 0.676 5.016 4.340 0.000 0.000 0.328 112 R C -1.135 175.346 176.300 0.302 0.000 0.969 112 R CA -0.324 55.921 56.100 0.242 0.000 0.832 112 R CB 1.777 32.178 30.300 0.169 0.000 1.139 112 R HN 0.598 nan 8.270 nan 0.000 0.457 113 V N 4.155 124.281 119.914 0.354 0.000 2.547 113 V HA 0.445 4.565 4.120 0.000 0.000 0.299 113 V C -0.987 175.380 176.094 0.454 0.000 1.040 113 V CA -0.317 62.253 62.300 0.451 0.000 0.913 113 V CB 1.785 33.914 31.823 0.511 0.000 0.992 113 V HN 0.886 nan 8.190 nan 0.000 0.449 114 Q N 3.949 124.023 119.800 0.457 0.000 2.389 114 Q HA 0.535 4.875 4.340 0.000 0.000 0.277 114 Q C -2.047 174.193 176.000 0.400 0.000 1.082 114 Q CA -0.849 55.211 55.803 0.428 0.000 0.810 114 Q CB 2.203 31.180 28.738 0.397 0.000 1.374 114 Q HN 0.705 nan 8.270 nan 0.000 0.422 115 L N 2.494 123.830 121.223 0.188 0.000 2.387 115 L HA 0.324 4.664 4.340 0.000 0.000 0.266 115 L C 1.208 177.853 176.870 -0.376 0.000 1.059 115 L CA 0.102 54.928 54.840 -0.024 0.000 0.801 115 L CB 1.092 43.090 42.059 -0.101 0.000 1.223 115 L HN 0.776 nan 8.230 nan 0.000 0.456 116 K N -0.945 119.107 120.400 -0.579 0.000 2.442 116 K HA -0.175 4.145 4.320 0.000 0.000 0.198 116 K C 0.759 176.933 176.600 -0.709 0.000 1.044 116 K CA 1.387 57.009 56.287 -1.107 0.000 0.948 116 K CB -0.024 32.132 32.500 -0.573 0.000 0.762 116 K HN 0.483 nan 8.250 nan 0.000 0.472 117 D N 0.353 120.497 120.400 -0.426 0.000 2.149 117 D HA -0.069 4.571 4.640 0.000 0.000 0.201 117 D C 1.422 177.644 176.300 -0.131 0.000 0.972 117 D CA 2.035 55.913 54.000 -0.202 0.000 0.835 117 D CB 0.108 40.969 40.800 0.103 0.000 0.966 117 D HN 0.484 nan 8.370 nan 0.000 0.476 118 G N -0.742 107.987 108.800 -0.118 0.000 2.253 118 G HA2 -0.222 3.738 3.960 0.000 0.000 0.209 118 G HA3 -0.222 3.738 3.960 0.000 0.000 0.209 118 G C 0.353 175.356 174.900 0.171 0.000 0.997 118 G CA 0.469 45.572 45.100 0.006 0.000 0.640 118 G HN 0.612 nan 8.290 nan 0.000 0.496 119 S N 0.390 116.158 115.700 0.114 0.000 2.579 119 S HA 0.673 5.143 4.470 0.000 0.000 0.275 119 S C -0.201 174.473 174.600 0.123 0.000 1.345 119 S CA 0.568 58.799 58.200 0.051 0.000 1.031 119 S CB 1.080 64.304 63.200 0.040 0.000 0.892 119 S HN 1.831 nan 8.310 nan 0.000 0.529 120 Y N -2.028 118.202 120.300 -0.117 0.000 2.656 120 Y HA 0.746 5.296 4.550 -0.000 0.000 0.334 120 Y C -1.144 174.483 175.900 -0.456 0.000 1.179 120 Y CA -1.387 56.643 58.100 -0.117 0.000 1.050 120 Y CB 0.824 39.286 38.460 0.003 0.000 1.308 120 Y HN 0.823 nan 8.280 nan 0.000 0.456 121 H N 0.026 119.147 119.070 0.084 0.000 2.894 121 H HA 0.524 5.080 4.556 -0.000 0.000 0.367 121 H C -1.632 173.771 175.328 0.124 0.000 1.144 121 H CA -0.983 55.042 56.048 -0.038 0.000 1.180 121 H CB 2.605 32.174 29.762 -0.322 0.000 1.758 121 H HN 0.793 nan 8.280 nan 0.000 0.541 122 E N 2.197 122.555 120.200 0.263 0.000 2.293 122 E HA 0.342 4.692 4.350 0.000 0.000 0.270 122 E C -1.521 175.189 176.600 0.185 0.000 0.879 122 E CA -0.696 55.843 56.400 0.231 0.000 0.756 122 E CB 2.128 31.974 29.700 0.243 0.000 1.208 122 E HN 0.547 nan 8.360 nan 0.000 0.428 123 D N 1.433 121.936 120.400 0.172 0.000 2.643 123 D HA 0.352 4.992 4.640 0.000 0.000 0.283 123 D C -1.246 175.099 176.300 0.075 0.000 1.242 123 D CA -0.371 53.703 54.000 0.125 0.000 0.863 123 D CB 2.208 43.042 40.800 0.057 0.000 1.382 123 D HN 0.253 nan 8.370 nan 0.000 0.444 124 V N -0.619 119.282 119.914 -0.022 0.000 2.713 124 V HA 0.960 5.080 4.120 0.000 0.000 0.307 124 V C 0.715 176.721 176.094 -0.146 0.000 1.052 124 V CA -0.634 61.500 62.300 -0.276 0.000 0.967 124 V CB 1.356 33.008 31.823 -0.285 0.000 1.019 124 V HN 0.586 nan 8.190 nan 0.000 0.459 125 G N 0.700 109.390 108.800 -0.184 0.000 2.533 125 G HA2 0.655 4.615 3.960 0.000 0.000 0.304 125 G HA3 0.655 4.615 3.960 0.000 0.000 0.304 125 G C -2.263 172.619 174.900 -0.031 0.000 1.263 125 G CA -0.632 44.428 45.100 -0.067 0.000 0.964 125 G HN 0.621 nan 8.290 nan 0.000 0.479 126 Y N -0.575 119.663 120.300 -0.103 0.000 2.512 126 Y HA 0.659 5.209 4.550 0.000 0.000 0.348 126 Y C 0.258 176.116 175.900 -0.071 0.000 0.990 126 Y CA -0.517 57.531 58.100 -0.087 0.000 1.033 126 Y CB 2.683 41.110 38.460 -0.056 0.000 1.259 126 Y HN 0.810 nan 8.280 nan 0.000 0.461 127 G N 2.605 111.140 108.800 -0.441 0.000 2.566 127 G HA2 0.607 4.567 3.960 0.000 0.000 0.311 127 G HA3 0.607 4.567 3.960 0.000 0.000 0.311 127 G C -2.174 172.607 174.900 -0.199 0.000 1.322 127 G CA -0.664 44.298 45.100 -0.230 0.000 0.969 127 G HN 0.534 nan 8.290 nan 0.000 0.490 128 V N 0.561 120.451 119.914 -0.040 0.000 2.735 128 V HA 0.812 4.932 4.120 0.000 0.000 0.310 128 V C -0.185 175.902 176.094 -0.011 0.000 1.061 128 V CA -0.880 61.431 62.300 0.018 0.000 0.913 128 V CB 2.118 34.023 31.823 0.137 0.000 1.005 128 V HN 0.782 nan 8.190 nan 0.000 0.428 129 S N 2.929 118.621 115.700 -0.014 0.000 2.776 129 S HA 0.531 5.001 4.470 0.000 0.000 0.284 129 S C -1.093 173.485 174.600 -0.037 0.000 1.160 129 S CA -0.537 57.643 58.200 -0.033 0.000 1.051 129 S CB 0.817 63.976 63.200 -0.069 0.000 1.037 129 S HN 0.818 nan 8.310 nan 0.000 0.485 130 E N 2.099 122.275 120.200 -0.039 0.000 2.199 130 E HA 0.580 4.930 4.350 0.000 0.000 0.265 130 E C 0.647 177.113 176.600 -0.223 0.000 0.882 130 E CA -0.476 55.840 56.400 -0.141 0.000 0.759 130 E CB 1.646 31.454 29.700 0.181 0.000 1.148 130 E HN 0.924 nan 8.360 nan 0.000 0.412 131 G N 2.675 111.143 108.800 -0.555 0.000 2.254 131 G HA2 -0.248 3.712 3.960 0.000 0.000 0.225 131 G HA3 -0.248 3.712 3.960 0.000 0.000 0.225 131 G C 0.306 175.128 174.900 -0.131 0.000 1.003 131 G CA -0.402 44.549 45.100 -0.249 0.000 0.622 131 G HN 0.399 nan 8.290 nan 0.000 0.507 132 L N 0.402 121.569 121.223 -0.094 0.000 2.473 132 L HA 0.319 4.659 4.340 0.000 0.000 0.268 132 L C 1.734 178.649 176.870 0.075 0.000 1.215 132 L CA 0.113 54.952 54.840 -0.003 0.000 0.823 132 L CB 0.419 42.481 42.059 0.004 0.000 1.099 132 L HN 0.069 nan 8.230 nan 0.000 0.483 133 K N 0.015 120.473 120.400 0.097 0.000 2.367 133 K HA 0.064 4.384 4.320 0.000 0.000 0.194 133 K C 0.456 177.235 176.600 0.298 0.000 1.027 133 K CA 0.045 56.427 56.287 0.159 0.000 1.075 133 K CB 0.606 33.152 32.500 0.076 0.000 0.845 133 K HN 0.446 nan 8.250 nan 0.000 0.529 134 S N 1.555 117.359 115.700 0.174 0.000 2.452 134 S HA 0.129 4.599 4.470 0.000 0.000 0.284 134 S C 0.880 175.409 174.600 -0.119 0.000 1.171 134 S CA -0.429 57.807 58.200 0.059 0.000 1.064 134 S CB 1.228 64.428 63.200 0.001 0.000 0.967 134 S HN 0.151 nan 8.310 nan 0.000 0.484 135 K N 4.231 124.379 120.400 -0.419 0.000 2.001 135 K HA -0.067 4.253 4.320 0.000 0.000 0.208 135 K C 2.131 178.485 176.600 -0.410 0.000 1.048 135 K CA 1.373 57.116 56.287 -0.907 0.000 0.932 135 K CB -0.473 31.438 32.500 -0.983 0.000 0.715 135 K HN 0.745 nan 8.250 nan 0.000 0.437 136 A N 1.652 124.320 122.820 -0.252 0.000 1.873 136 A HA -0.192 4.128 4.320 0.000 0.000 0.218 136 A C 2.057 179.562 177.584 -0.130 0.000 1.193 136 A CA 1.405 53.346 52.037 -0.159 0.000 0.629 136 A CB -0.753 18.185 19.000 -0.104 0.000 0.826 136 A HN 0.303 nan 8.150 nan 0.000 0.447 137 L N -0.017 121.142 121.223 -0.105 0.000 2.131 137 L HA -0.121 4.219 4.340 0.000 0.000 0.210 137 L C 2.709 179.526 176.870 -0.087 0.000 1.092 137 L CA 2.075 56.869 54.840 -0.076 0.000 0.759 137 L CB -1.524 40.508 42.059 -0.046 0.000 0.903 137 L HN 0.389 nan 8.230 nan 0.000 0.435 138 S N -0.324 115.304 115.700 -0.119 0.000 2.355 138 S HA -0.100 4.370 4.470 0.000 0.000 0.222 138 S C 1.897 176.414 174.600 -0.137 0.000 1.031 138 S CA 0.584 58.712 58.200 -0.119 0.000 0.993 138 S CB -0.092 63.028 63.200 -0.133 0.000 0.859 138 S HN 0.193 nan 8.310 nan 0.000 0.453 139 L N 2.016 123.139 121.223 -0.167 0.000 2.046 139 L HA -0.061 4.279 4.340 0.000 0.000 0.208 139 L C 2.466 179.263 176.870 -0.122 0.000 1.077 139 L CA 1.738 56.486 54.840 -0.154 0.000 0.747 139 L CB -1.331 40.635 42.059 -0.156 0.000 0.896 139 L HN 0.432 nan 8.230 nan 0.000 0.432 140 E N -0.223 119.916 120.200 -0.103 0.000 2.058 140 E HA -0.296 4.054 4.350 0.000 0.000 0.194 140 E C 2.288 178.845 176.600 -0.072 0.000 0.997 140 E CA 1.688 58.042 56.400 -0.078 0.000 0.801 140 E CB -0.056 29.607 29.700 -0.063 0.000 0.746 140 E HN 0.393 nan 8.360 nan 0.000 0.450 141 K N 0.030 120.386 120.400 -0.074 0.000 2.026 141 K HA -0.156 4.164 4.320 0.000 0.000 0.208 141 K C 2.102 178.652 176.600 -0.084 0.000 1.048 141 K CA 1.289 57.537 56.287 -0.065 0.000 0.929 141 K CB -0.246 32.219 32.500 -0.057 0.000 0.713 141 K HN 0.187 nan 8.250 nan 0.000 0.439 142 A N 1.661 124.413 122.820 -0.113 0.000 1.902 142 A HA -0.154 4.166 4.320 0.000 0.000 0.217 142 A C 2.093 179.577 177.584 -0.168 0.000 1.181 142 A CA 1.438 53.381 52.037 -0.157 0.000 0.623 142 A CB -0.462 18.414 19.000 -0.206 0.000 0.818 142 A HN 0.366 nan 8.150 nan 0.000 0.443 143 R N -0.077 120.339 120.500 -0.141 0.000 2.081 143 R HA -0.092 4.248 4.340 0.000 0.000 0.235 143 R C 2.161 178.409 176.300 -0.086 0.000 1.131 143 R CA 1.526 57.553 56.100 -0.121 0.000 0.960 143 R CB -0.345 29.899 30.300 -0.094 0.000 0.856 143 R HN 0.493 nan 8.270 nan 0.000 0.436 144 K N 0.978 121.339 120.400 -0.065 0.000 2.057 144 K HA -0.145 4.175 4.320 0.000 0.000 0.206 144 K C 1.984 178.563 176.600 -0.034 0.000 1.050 144 K CA 1.390 57.656 56.287 -0.034 0.000 0.935 144 K CB -0.014 32.474 32.500 -0.021 0.000 0.715 144 K HN 0.297 nan 8.250 nan 0.000 0.439 145 E N 0.553 120.720 120.200 -0.055 0.000 2.208 145 E HA -0.109 4.241 4.350 0.000 0.000 0.193 145 E C 1.997 178.558 176.600 -0.065 0.000 0.988 145 E CA 0.670 57.040 56.400 -0.051 0.000 0.828 145 E CB -0.015 29.650 29.700 -0.059 0.000 0.763 145 E HN 0.303 nan 8.360 nan 0.000 0.478 146 A N 0.954 123.707 122.820 -0.110 0.000 1.902 146 A HA -0.153 4.167 4.320 0.000 0.000 0.217 146 A C 2.476 180.013 177.584 -0.078 0.000 1.181 146 A CA 1.162 53.115 52.037 -0.139 0.000 0.623 146 A CB -0.635 18.228 19.000 -0.229 0.000 0.818 146 A HN 0.112 nan 8.150 nan 0.000 0.443 147 V N -0.412 119.476 119.914 -0.043 0.000 2.295 147 V HA -0.221 3.899 4.120 0.000 0.000 0.246 147 V C 2.751 178.865 176.094 0.033 0.000 1.049 147 V CA 2.491 64.799 62.300 0.012 0.000 1.024 147 V CB -1.271 30.579 31.823 0.046 0.000 0.648 147 V HN 0.597 nan 8.190 nan 0.000 0.447 148 T N -0.538 114.032 114.554 0.027 0.000 2.746 148 T HA -0.225 4.125 4.350 0.000 0.000 0.267 148 T C 1.720 176.431 174.700 0.019 0.000 1.039 148 T CA 1.867 63.987 62.100 0.034 0.000 1.142 148 T CB -0.381 68.511 68.868 0.040 0.000 0.866 148 T HN 0.579 nan 8.240 nan 0.000 0.444 149 D N 0.665 121.065 120.400 0.001 0.000 2.117 149 D HA -0.049 4.591 4.640 0.000 0.000 0.197 149 D C 2.318 178.619 176.300 0.001 0.000 0.987 149 D CA 1.407 55.406 54.000 -0.002 0.000 0.829 149 D CB -0.626 40.168 40.800 -0.011 0.000 0.961 149 D HN 0.378 nan 8.370 nan 0.000 0.460 150 G N 0.202 108.997 108.800 -0.007 0.000 2.402 150 G HA2 -0.214 3.746 3.960 0.000 0.000 0.216 150 G HA3 -0.214 3.746 3.960 0.000 0.000 0.216 150 G C 1.523 176.444 174.900 0.036 0.000 1.162 150 G CA 0.877 45.976 45.100 -0.002 0.000 0.777 150 G HN 0.355 nan 8.290 nan 0.000 0.539 151 L N 0.666 121.913 121.223 0.040 0.000 2.046 151 L HA 0.061 4.401 4.340 0.000 0.000 0.208 151 L C 2.627 179.507 176.870 0.017 0.000 1.077 151 L CA 1.967 56.824 54.840 0.028 0.000 0.747 151 L CB -0.562 41.464 42.059 -0.056 0.000 0.896 151 L HN 0.130 nan 8.230 nan 0.000 0.432 152 K N -0.675 119.731 120.400 0.009 0.000 2.057 152 K HA -0.136 4.184 4.320 0.000 0.000 0.207 152 K C 2.167 178.768 176.600 0.001 0.000 1.049 152 K CA 1.683 57.971 56.287 0.002 0.000 0.931 152 K CB -0.179 32.330 32.500 0.014 0.000 0.714 152 K HN 0.368 nan 8.250 nan 0.000 0.440 153 R N 0.483 120.986 120.500 0.005 0.000 2.092 153 R HA -0.055 4.285 4.340 0.000 0.000 0.231 153 R C 2.418 178.710 176.300 -0.013 0.000 1.119 153 R CA 1.104 57.200 56.100 -0.008 0.000 0.970 153 R CB -0.369 29.929 30.300 -0.004 0.000 0.864 153 R HN 0.169 nan 8.270 nan 0.000 0.440 154 A N 1.397 124.231 122.820 0.024 0.000 1.883 154 A HA -0.157 4.163 4.320 0.000 0.000 0.217 154 A C 2.028 179.616 177.584 0.007 0.000 1.186 154 A CA 1.147 53.209 52.037 0.043 0.000 0.624 154 A CB -0.424 18.655 19.000 0.132 0.000 0.822 154 A HN 0.099 nan 8.150 nan 0.000 0.444 155 L N 0.037 121.299 121.223 0.066 0.000 2.079 155 L HA -0.135 4.205 4.340 0.000 0.000 0.210 155 L C 2.541 179.452 176.870 0.069 0.000 1.081 155 L CA 1.642 56.569 54.840 0.145 0.000 0.752 155 L CB -1.143 40.955 42.059 0.065 0.000 0.896 155 L HN 0.404 nan 8.230 nan 0.000 0.433 156 R N -1.063 119.417 120.500 -0.034 0.000 2.117 156 R HA -0.168 4.172 4.340 0.000 0.000 0.243 156 R C 2.154 178.360 176.300 -0.158 0.000 1.143 156 R CA 1.506 57.558 56.100 -0.079 0.000 0.968 156 R CB -0.559 29.687 30.300 -0.090 0.000 0.863 156 R HN 0.343 nan 8.270 nan 0.000 0.444 157 S N 0.579 116.088 115.700 -0.318 0.000 2.440 157 S HA -0.123 4.347 4.470 0.000 0.000 0.240 157 S C 1.461 175.721 174.600 -0.567 0.000 1.014 157 S CA 1.206 59.039 58.200 -0.612 0.000 0.980 157 S CB -0.254 62.222 63.200 -1.207 0.000 0.775 157 S HN 0.281 nan 8.310 nan 0.000 0.499 158 F N 1.344 121.227 119.950 -0.111 0.000 2.456 158 F HA 0.280 4.807 4.527 -0.000 0.000 0.298 158 F C 1.604 177.395 175.800 -0.016 0.000 1.104 158 F CA 0.446 58.464 58.000 0.031 0.000 1.435 158 F CB 0.153 39.273 39.000 0.199 0.000 1.078 158 F HN 0.353 nan 8.300 nan 0.000 0.546 159 G N -0.833 108.007 108.800 0.067 0.000 2.356 159 G HA2 -0.094 3.866 3.960 0.000 0.000 0.300 159 G HA3 -0.094 3.866 3.960 0.000 0.000 0.300 159 G C -0.251 174.604 174.900 -0.076 0.000 1.331 159 G CA -0.628 44.466 45.100 -0.010 0.000 0.905 159 G HN -0.178 nan 8.290 nan 0.000 0.587 160 N N -0.048 118.585 118.700 -0.112 0.000 2.104 160 N HA -0.154 4.586 4.740 0.000 0.000 0.190 160 N C 2.606 177.997 175.510 -0.198 0.000 1.024 160 N CA 1.882 54.828 53.050 -0.173 0.000 0.853 160 N CB -0.420 37.960 38.487 -0.178 0.000 1.008 160 N HN 0.856 nan 8.380 nan 0.000 0.424 161 A N 0.567 123.280 122.820 -0.178 0.000 2.076 161 A HA -0.052 4.268 4.320 0.000 0.000 0.220 161 A C 1.711 179.151 177.584 -0.240 0.000 1.160 161 A CA 0.864 52.767 52.037 -0.224 0.000 0.653 161 A CB -0.159 18.715 19.000 -0.210 0.000 0.801 161 A HN 0.156 nan 8.150 nan 0.000 0.455 162 L N -1.704 119.422 121.223 -0.161 0.000 2.700 162 L HA 0.265 4.605 4.340 0.000 0.000 0.234 162 L C 1.448 178.245 176.870 -0.122 0.000 1.156 162 L CA 1.299 56.062 54.840 -0.128 0.000 0.946 162 L CB -0.551 41.507 42.059 -0.002 0.000 1.216 162 L HN 0.613 nan 8.230 nan 0.000 0.493 163 G N -0.022 108.681 108.800 -0.162 0.000 2.229 163 G HA2 -0.269 3.691 3.960 0.000 0.000 0.189 163 G HA3 -0.269 3.691 3.960 0.000 0.000 0.189 163 G C 1.021 175.830 174.900 -0.152 0.000 1.000 163 G CA 0.287 45.299 45.100 -0.147 0.000 0.663 163 G HN 0.363 nan 8.290 nan 0.000 0.493 164 N N 0.517 119.125 118.700 -0.153 0.000 2.443 164 N HA -0.147 4.593 4.740 0.000 0.000 0.184 164 N C 2.499 177.891 175.510 -0.197 0.000 1.037 164 N CA 1.973 54.934 53.050 -0.149 0.000 0.896 164 N CB -0.293 38.115 38.487 -0.132 0.000 0.959 164 N HN 0.837 nan 8.380 nan 0.000 0.442 165 C N -0.445 118.666 119.300 -0.315 0.000 2.466 165 C HA 0.106 4.566 4.460 0.000 0.000 0.278 165 C C 2.495 177.229 174.990 -0.428 0.000 1.288 165 C CA -0.486 58.229 59.018 -0.504 0.000 1.722 165 C CB -1.448 25.718 27.740 -0.957 0.000 2.017 165 C HN 0.351 nan 8.230 nan 0.000 0.488 166 I N 2.576 122.958 120.570 -0.314 0.000 2.354 166 I HA -0.176 3.994 4.170 0.000 0.000 0.258 166 I C 1.897 178.046 176.117 0.053 0.000 1.111 166 I CA 1.976 63.246 61.300 -0.050 0.000 1.390 166 I CB -0.407 37.583 38.000 -0.016 0.000 1.072 166 I HN 0.562 nan 8.210 nan 0.000 0.441 167 L N -1.597 119.629 121.223 0.005 0.000 2.808 167 L HA 0.353 4.693 4.340 0.000 0.000 0.246 167 L C 0.377 177.272 176.870 0.042 0.000 1.153 167 L CA 0.034 54.896 54.840 0.035 0.000 0.956 167 L CB -1.401 40.665 42.059 0.012 0.000 1.270 167 L HN -0.008 nan 8.230 nan 0.000 0.528 168 D N 1.841 122.271 120.400 0.050 0.000 2.374 168 D HA 0.101 4.741 4.640 0.000 0.000 0.240 168 D C 1.058 177.433 176.300 0.124 0.000 1.229 168 D CA 0.178 54.218 54.000 0.066 0.000 0.895 168 D CB 1.167 41.990 40.800 0.038 0.000 1.046 168 D HN 0.152 nan 8.370 nan 0.000 0.498 169 K N 2.223 122.669 120.400 0.076 0.000 2.160 169 K HA -0.160 4.160 4.320 0.000 0.000 0.206 169 K C 1.016 177.652 176.600 0.059 0.000 1.047 169 K CA 1.247 57.571 56.287 0.063 0.000 0.930 169 K CB 0.223 32.745 32.500 0.037 0.000 0.720 169 K HN 0.472 nan 8.250 nan 0.000 0.450 170 D N -0.218 120.223 120.400 0.067 0.000 2.183 170 D HA -0.153 4.487 4.640 0.000 0.000 0.203 170 D C 1.736 178.077 176.300 0.068 0.000 0.969 170 D CA 0.946 54.978 54.000 0.053 0.000 0.842 170 D CB -0.099 40.731 40.800 0.049 0.000 0.957 170 D HN 0.272 nan 8.370 nan 0.000 0.484 171 Y N 1.676 121.971 120.300 -0.009 0.000 2.184 171 Y HA -0.077 4.473 4.550 0.000 0.000 0.290 171 Y C 2.190 178.085 175.900 -0.008 0.000 1.129 171 Y CA 1.059 59.152 58.100 -0.011 0.000 1.144 171 Y CB -0.455 37.996 38.460 -0.016 0.000 0.995 171 Y HN -0.165 nan 8.280 nan 0.000 0.513 172 L N 0.143 121.340 121.223 -0.044 0.000 2.012 172 L HA -0.242 4.098 4.340 0.000 0.000 0.210 172 L C 2.772 179.548 176.870 -0.157 0.000 1.073 172 L CA 1.883 56.639 54.840 -0.139 0.000 0.748 172 L CB -0.601 41.473 42.059 0.025 0.000 0.891 172 L HN 0.173 nan 8.230 nan 0.000 0.431 173 R N 0.038 120.490 120.500 -0.080 0.000 2.080 173 R HA -0.214 4.126 4.340 0.000 0.000 0.236 173 R C 2.570 178.814 176.300 -0.093 0.000 1.137 173 R CA 1.948 58.010 56.100 -0.064 0.000 0.943 173 R CB -0.312 29.971 30.300 -0.029 0.000 0.846 173 R HN 0.343 nan 8.270 nan 0.000 0.431 174 S N -0.318 115.313 115.700 -0.114 0.000 2.515 174 S HA -0.034 4.436 4.470 0.000 0.000 0.231 174 S C 1.846 176.344 174.600 -0.169 0.000 0.987 174 S CA 0.513 58.644 58.200 -0.115 0.000 0.936 174 S CB -0.088 63.062 63.200 -0.082 0.000 0.766 174 S HN 0.404 nan 8.310 nan 0.000 0.528 175 L N 1.047 122.111 121.223 -0.266 0.000 2.162 175 L HA 0.062 4.402 4.340 0.000 0.000 0.205 175 L C 2.525 179.300 176.870 -0.158 0.000 1.086 175 L CA 0.771 55.443 54.840 -0.281 0.000 0.778 175 L CB -0.499 41.299 42.059 -0.435 0.000 0.928 175 L HN 0.397 nan 8.230 nan 0.000 0.446 176 N N 0.597 119.221 118.700 -0.127 0.000 2.223 176 N HA -0.172 4.568 4.740 0.000 0.000 0.185 176 N C 0.998 176.470 175.510 -0.063 0.000 1.016 176 N CA 1.037 54.040 53.050 -0.079 0.000 0.863 176 N CB 0.061 38.512 38.487 -0.061 0.000 0.983 176 N HN 0.313 nan 8.380 nan 0.000 0.429 177 K N 0.676 121.037 120.400 -0.066 0.000 2.630 177 K HA 0.158 4.478 4.320 0.000 0.000 0.204 177 K C -0.079 176.492 176.600 -0.048 0.000 1.024 177 K CA 0.211 56.469 56.287 -0.049 0.000 1.157 177 K CB 0.213 32.687 32.500 -0.045 0.000 0.899 177 K HN 0.128 nan 8.250 nan 0.000 0.501 178 L N 1.444 122.635 121.223 -0.054 0.000 2.354 178 L HA 0.424 4.764 4.340 0.000 0.000 0.264 178 L C -2.014 174.832 176.870 -0.039 0.000 1.008 178 L CA -2.471 52.341 54.840 -0.047 0.000 0.819 178 L CB 1.643 43.668 42.059 -0.056 0.000 1.339 178 L HN 0.007 nan 8.230 nan 0.000 0.420 179 P HA -0.030 nan 4.420 nan 0.000 0.271 179 P C -0.215 177.067 177.300 -0.031 0.000 1.212 179 P CA -0.153 62.931 63.100 -0.027 0.000 0.788 179 P CB 0.457 32.143 31.700 -0.023 0.000 0.865 180 R N 1.021 121.505 120.500 -0.027 0.000 2.960 180 R HA 0.008 4.348 4.340 0.000 0.000 0.130 180 R C 0.101 176.382 176.300 -0.031 0.000 0.608 180 R CA 0.117 56.200 56.100 -0.028 0.000 1.615 180 R CB -0.483 29.804 30.300 -0.021 0.000 0.510 180 R HN 0.319 nan 8.270 nan 0.000 0.587 181 Q N 0.710 120.491 119.800 -0.031 0.000 3.258 181 Q HA 0.266 4.606 4.340 0.000 0.000 0.214 181 Q C -1.254 174.728 176.000 -0.031 0.000 0.873 181 Q CA -0.263 55.519 55.803 -0.035 0.000 0.752 181 Q CB 0.777 29.489 28.738 -0.044 0.000 1.396 181 Q HN 0.590 nan 8.270 nan 0.000 0.463 182 L N 1.418 122.625 121.223 -0.027 0.000 2.453 182 L HA 0.641 4.981 4.340 0.000 0.000 0.272 182 L C -1.717 175.140 176.870 -0.023 0.000 1.182 182 L CA -1.532 53.295 54.840 -0.021 0.000 0.858 182 L CB -0.092 41.955 42.059 -0.019 0.000 1.120 182 L HN 0.311 nan 8.230 nan 0.000 0.474 183 P HA 0.168 nan 4.420 nan 0.000 0.269 183 P C -0.574 176.717 177.300 -0.015 0.000 1.252 183 P CA -0.047 63.044 63.100 -0.014 0.000 0.780 183 P CB 1.198 32.894 31.700 -0.006 0.000 0.829 184 L N 3.585 124.796 121.223 -0.020 0.000 2.375 184 L HA 0.204 4.544 4.340 0.000 0.000 0.271 184 L C 0.870 177.730 176.870 -0.015 0.000 1.107 184 L CA -0.727 54.100 54.840 -0.020 0.000 0.806 184 L CB 0.897 42.938 42.059 -0.029 0.000 1.146 184 L HN 0.286 nan 8.230 nan 0.000 0.447 185 E N 2.908 123.100 120.200 -0.014 0.000 2.373 185 E HA 0.187 4.537 4.350 0.000 0.000 0.267 185 E C -0.731 175.862 176.600 -0.011 0.000 1.032 185 E CA -0.217 56.176 56.400 -0.011 0.000 0.889 185 E CB 1.377 31.071 29.700 -0.009 0.000 0.984 185 E HN 0.222 nan 8.360 nan 0.000 0.425 186 V N 2.352 122.260 119.914 -0.010 0.000 2.472 186 V HA 0.093 4.213 4.120 0.000 0.000 0.290 186 V C 0.163 176.253 176.094 -0.007 0.000 1.037 186 V CA -0.826 61.469 62.300 -0.009 0.000 0.908 186 V CB 1.791 33.609 31.823 -0.008 0.000 0.985 186 V HN 0.520 nan 8.190 nan 0.000 0.454 187 D N 3.707 124.103 120.400 -0.006 0.000 2.347 187 D HA 0.267 4.907 4.640 0.000 0.000 0.235 187 D C 0.374 176.672 176.300 -0.003 0.000 1.149 187 D CA -0.068 53.930 54.000 -0.004 0.000 0.850 187 D CB 1.252 42.050 40.800 -0.003 0.000 1.061 187 D HN 0.457 nan 8.370 nan 0.000 0.487 188 L N 3.441 124.662 121.223 -0.004 0.000 2.688 188 L HA 0.068 4.408 4.340 0.000 0.000 0.234 188 L C 1.886 178.755 176.870 -0.003 0.000 1.192 188 L CA -0.102 54.736 54.840 -0.004 0.000 0.984 188 L CB -0.058 41.997 42.059 -0.005 0.000 1.232 188 L HN 0.346 nan 8.230 nan 0.000 0.465 189 T N -0.208 114.344 114.554 -0.002 0.000 2.588 189 T HA -0.176 4.173 4.350 0.000 0.000 0.261 189 T C 1.678 176.377 174.700 -0.001 0.000 1.069 189 T CA 1.295 63.394 62.100 -0.002 0.000 1.172 189 T CB 0.010 68.877 68.868 -0.001 0.000 0.863 189 T HN 0.249 nan 8.240 nan 0.000 0.408 190 K N 1.431 121.831 120.400 0.000 0.000 2.551 190 K HA 0.343 4.663 4.320 0.000 0.000 0.192 190 K C 0.679 177.279 176.600 0.001 0.000 1.027 190 K CA -0.445 55.843 56.287 0.001 0.000 1.059 190 K CB -0.128 32.373 32.500 0.003 0.000 0.831 190 K HN 0.328 nan 8.250 nan 0.000 0.508 191 A N 2.328 125.148 122.820 -0.000 0.000 2.613 191 A HA -0.139 4.181 4.320 0.000 0.000 0.230 191 A C 0.174 177.757 177.584 -0.002 0.000 1.051 191 A CA 0.364 52.400 52.037 -0.001 0.000 0.754 191 A CB 0.022 19.020 19.000 -0.003 0.000 0.979 191 A HN 0.294 nan 8.150 nan 0.000 0.510 192 K N 1.550 121.949 120.400 -0.002 0.000 2.379 192 K HA 0.205 4.525 4.320 0.000 0.000 0.284 192 K C 0.583 177.180 176.600 -0.005 0.000 1.044 192 K CA 0.011 56.296 56.287 -0.004 0.000 0.974 192 K CB 0.266 32.763 32.500 -0.005 0.000 0.962 192 K HN 0.721 nan 8.250 nan 0.000 0.474 193 R N 2.171 122.668 120.500 -0.006 0.000 2.373 193 R HA 0.086 4.426 4.340 0.000 0.000 0.221 193 R C -0.044 176.252 176.300 -0.007 0.000 0.893 193 R CA 0.250 56.346 56.100 -0.006 0.000 1.049 193 R CB 0.797 31.094 30.300 -0.005 0.000 1.119 193 R HN 0.663 nan 8.270 nan 0.000 0.535 194 Q N -0.919 118.876 119.800 -0.008 0.000 2.495 194 Q HA 0.230 4.570 4.340 0.000 0.000 0.287 194 Q C -0.689 175.305 176.000 -0.010 0.000 1.078 194 Q CA -0.901 54.897 55.803 -0.009 0.000 0.793 194 Q CB 1.690 30.422 28.738 -0.009 0.000 1.459 194 Q HN -0.182 nan 8.270 nan 0.000 0.422 195 D N 0.018 120.411 120.400 -0.011 0.000 2.117 195 D HA -0.061 4.579 4.640 0.000 0.000 0.198 195 D C 0.535 176.827 176.300 -0.014 0.000 0.982 195 D CA 0.849 54.841 54.000 -0.013 0.000 0.828 195 D CB 0.164 40.957 40.800 -0.013 0.000 0.967 195 D HN 0.221 nan 8.370 nan 0.000 0.464 196 L N 1.921 123.136 121.223 -0.013 0.000 2.640 196 L HA -0.084 4.256 4.340 0.000 0.000 0.280 196 L C 0.374 177.236 176.870 -0.013 0.000 1.229 196 L CA 1.113 55.945 54.840 -0.013 0.000 0.919 196 L CB 0.064 42.115 42.059 -0.013 0.000 1.168 196 L HN 0.024 nan 8.230 nan 0.000 0.496 197 E N 6.559 126.752 120.200 -0.013 0.000 2.795 197 E HA 0.228 4.578 4.350 0.000 0.000 0.226 197 E C -1.702 174.895 176.600 -0.006 0.000 1.088 197 E CA -1.596 54.798 56.400 -0.011 0.000 0.812 197 E CB 1.156 30.845 29.700 -0.018 0.000 1.328 197 E HN 0.382 nan 8.360 nan 0.000 0.410 198 P HA -0.228 nan 4.420 nan 0.000 0.217 198 P C 1.295 178.598 177.300 0.006 0.000 1.158 198 P CA 1.582 64.680 63.100 -0.003 0.000 0.887 198 P CB 0.331 32.028 31.700 -0.005 0.000 0.792 199 S N -1.397 114.308 115.700 0.009 0.000 2.406 199 S HA -0.062 4.408 4.470 0.000 0.000 0.228 199 S C 2.034 176.648 174.600 0.024 0.000 1.020 199 S CA 0.869 59.080 58.200 0.018 0.000 0.965 199 S CB -1.366 61.843 63.200 0.017 0.000 0.798 199 S HN -0.032 nan 8.310 nan 0.000 0.488 200 V N 2.137 122.060 119.914 0.014 0.000 2.453 200 V HA -0.098 4.022 4.120 0.000 0.000 0.247 200 V C 2.751 178.863 176.094 0.029 0.000 1.048 200 V CA 1.998 64.307 62.300 0.015 0.000 1.049 200 V CB -0.614 31.203 31.823 -0.009 0.000 0.672 200 V HN 0.462 nan 8.190 nan 0.000 0.457 201 E N 0.523 120.739 120.200 0.026 0.000 2.150 201 E HA -0.201 4.149 4.350 0.000 0.000 0.193 201 E C 2.044 178.692 176.600 0.080 0.000 0.985 201 E CA 1.458 57.884 56.400 0.042 0.000 0.814 201 E CB -0.151 29.559 29.700 0.016 0.000 0.752 201 E HN 0.657 nan 8.360 nan 0.000 0.466 202 E N 0.074 120.313 120.200 0.065 0.000 2.017 202 E HA -0.218 4.132 4.350 0.000 0.000 0.193 202 E C 2.120 178.796 176.600 0.126 0.000 0.997 202 E CA 1.128 57.586 56.400 0.097 0.000 0.804 202 E CB -0.336 29.403 29.700 0.065 0.000 0.757 202 E HN 0.393 nan 8.360 nan 0.000 0.448 203 A N 1.658 124.527 122.820 0.082 0.000 1.908 203 A HA -0.255 4.065 4.320 0.000 0.000 0.218 203 A C 2.136 179.761 177.584 0.069 0.000 1.181 203 A CA 1.833 53.911 52.037 0.068 0.000 0.627 203 A CB -0.592 18.441 19.000 0.055 0.000 0.818 203 A HN 0.114 nan 8.150 nan 0.000 0.445 204 R N -2.186 118.361 120.500 0.078 0.000 2.081 204 R HA -0.195 4.145 4.340 0.000 0.000 0.235 204 R C 2.083 178.433 176.300 0.083 0.000 1.131 204 R CA 1.904 58.046 56.100 0.070 0.000 0.960 204 R CB -0.492 29.849 30.300 0.068 0.000 0.856 204 R HN 0.609 nan 8.270 nan 0.000 0.436 205 Y N 1.818 122.122 120.300 0.008 0.000 2.181 205 Y HA -0.168 4.382 4.550 0.000 0.000 0.288 205 Y C 1.518 177.423 175.900 0.008 0.000 1.146 205 Y CA 1.832 59.936 58.100 0.007 0.000 1.164 205 Y CB -0.214 38.248 38.460 0.005 0.000 0.982 205 Y HN 0.160 nan 8.280 nan 0.000 0.515 206 N N -0.207 118.466 118.700 -0.044 0.000 2.550 206 N HA -0.097 4.643 4.740 0.000 0.000 0.186 206 N C 1.738 177.183 175.510 -0.109 0.000 1.110 206 N CA 1.071 54.056 53.050 -0.109 0.000 0.912 206 N CB -0.439 38.050 38.487 0.003 0.000 0.968 206 N HN 0.520 nan 8.380 nan 0.000 0.448 207 S N -1.114 114.533 115.700 -0.087 0.000 2.527 207 S HA -0.001 4.469 4.470 0.000 0.000 0.222 207 S C 1.619 176.169 174.600 -0.082 0.000 0.985 207 S CA -0.059 58.106 58.200 -0.058 0.000 0.921 207 S CB -0.448 62.740 63.200 -0.021 0.000 0.772 207 S HN 0.287 nan 8.310 nan 0.000 0.529 208 C N 2.080 121.294 119.300 -0.143 0.000 2.509 208 C HA 0.469 4.929 4.460 0.000 0.000 0.301 208 C C 1.155 176.069 174.990 -0.126 0.000 1.317 208 C CA -0.817 58.120 59.018 -0.135 0.000 1.667 208 C CB -2.052 25.584 27.740 -0.173 0.000 1.717 208 C HN 0.513 nan 8.230 nan 0.000 0.595 209 R N 0.000 120.433 120.500 -0.112 0.000 2.786 209 R HA 0.000 4.340 4.340 0.000 0.000 0.208 209 R CA 0.000 56.050 56.100 -0.082 0.000 0.921 209 R CB 0.000 30.245 30.300 -0.092 0.000 0.687 209 R HN 0.000 nan 8.270 nan 0.000 0.535