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 3c64_1_A DATA FIRST_RESID 2 DATA SEQUENCE DKIMSYNAFF WMWVHDMLID SIKWRDEHXX XXXXXXXXXX XXGCNKKcIC DATA SEQUENCE FQKWVEQKKT EWGKIKDHFR KQKDIPKDWT HDDFLQTLLM KDLLLEIIQD DATA SEQUENCE TYGDANEIKR IEALLEQAGV GGIDFAALAG LYTKGFVAEK DTTIDKLLQH DATA SEQUENCE EQKEADKcLK THTDDT 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.270 176.300 -0.049 0.000 2.045 2 D CA 0.000 53.986 54.000 -0.022 0.000 0.868 2 D CB 0.000 40.788 40.800 -0.020 0.000 0.688 3 K N 3.820 124.195 120.400 -0.041 0.000 2.268 3 K HA 0.256 4.576 4.320 -0.001 0.000 0.276 3 K C 0.895 177.444 176.600 -0.085 0.000 1.080 3 K CA -0.523 55.713 56.287 -0.086 0.000 0.910 3 K CB 0.552 33.041 32.500 -0.020 0.000 1.163 3 K HN 0.242 nan 8.250 nan 0.000 0.465 4 I N 3.997 124.494 120.570 -0.122 0.000 2.333 4 I HA -0.099 4.071 4.170 -0.001 0.000 0.246 4 I C 1.185 177.270 176.117 -0.054 0.000 1.106 4 I CA 1.191 62.449 61.300 -0.070 0.000 1.411 4 I CB -0.785 37.180 38.000 -0.059 0.000 1.082 4 I HN 0.720 nan 8.210 nan 0.000 0.420 5 M N -1.237 118.300 119.600 -0.106 0.000 2.843 5 M HA 0.444 4.923 4.480 -0.001 0.000 0.273 5 M C -0.147 176.095 176.300 -0.097 0.000 1.286 5 M CA -0.888 54.388 55.300 -0.041 0.000 0.807 5 M CB 2.012 34.637 32.600 0.041 0.000 1.684 5 M HN -0.078 nan 8.290 nan 0.000 0.458 6 S N -0.346 115.373 115.700 0.032 0.000 2.564 6 S HA 0.259 4.729 4.470 -0.001 0.000 0.278 6 S C 0.233 174.911 174.600 0.131 0.000 1.333 6 S CA -0.366 57.899 58.200 0.109 0.000 1.048 6 S CB 0.113 63.428 63.200 0.193 0.000 0.900 6 S HN 0.671 nan 8.310 nan 0.000 0.505 7 Y N 2.008 122.418 120.300 0.184 0.000 2.333 7 Y HA -0.103 4.447 4.550 -0.001 0.000 0.290 7 Y C 2.382 178.640 175.900 0.596 0.000 1.144 7 Y CA 1.343 59.603 58.100 0.267 0.000 1.228 7 Y CB -0.510 37.884 38.460 -0.111 0.000 0.985 7 Y HN 0.626 nan 8.280 nan 0.000 0.542 8 N N -0.162 118.927 118.700 0.649 0.000 2.142 8 N HA -0.119 4.620 4.740 -0.001 0.000 0.186 8 N C 2.065 177.961 175.510 0.642 0.000 1.023 8 N CA 1.322 54.747 53.050 0.625 0.000 0.852 8 N CB -0.601 38.189 38.487 0.505 0.000 0.998 8 N HN 0.366 nan 8.380 nan 0.000 0.424 9 A N 0.562 123.674 122.820 0.487 0.000 1.898 9 A HA -0.095 4.225 4.320 -0.001 0.000 0.216 9 A C 2.082 179.916 177.584 0.418 0.000 1.181 9 A CA 0.827 53.116 52.037 0.420 0.000 0.620 9 A CB -0.874 18.293 19.000 0.280 0.000 0.819 9 A HN 0.313 nan 8.150 nan 0.000 0.442 10 F N -0.276 119.831 119.950 0.262 0.000 2.146 10 F HA -0.127 4.399 4.527 -0.001 0.000 0.298 10 F C 1.847 177.823 175.800 0.293 0.000 1.096 10 F CA 1.684 59.811 58.000 0.212 0.000 1.275 10 F CB -0.491 38.544 39.000 0.059 0.000 1.008 10 F HN 0.283 nan 8.300 nan 0.000 0.480 11 F N 0.054 120.024 119.950 0.032 0.000 2.065 11 F HA -0.241 4.286 4.527 -0.001 0.000 0.298 11 F C 1.778 177.401 175.800 -0.295 0.000 1.112 11 F CA 2.242 60.125 58.000 -0.196 0.000 1.212 11 F CB -0.999 37.851 39.000 -0.250 0.000 0.975 11 F HN 0.035 nan 8.300 nan 0.000 0.476 12 W N 0.218 121.575 121.300 0.095 0.000 2.363 12 W HA -0.172 4.487 4.660 -0.001 0.000 0.296 12 W C 2.630 179.105 176.519 -0.074 0.000 1.212 12 W CA 1.300 58.626 57.345 -0.031 0.000 1.260 12 W CB -0.542 28.988 29.460 0.116 0.000 1.131 12 W HN 0.120 nan 8.180 nan 0.000 0.530 13 M N -0.764 118.911 119.600 0.124 0.000 2.067 13 M HA -0.196 4.284 4.480 -0.001 0.000 0.260 13 M C 2.122 178.410 176.300 -0.020 0.000 1.069 13 M CA 2.073 57.417 55.300 0.074 0.000 1.117 13 M CB -0.645 31.999 32.600 0.074 0.000 1.334 13 M HN 0.192 nan 8.290 nan 0.000 0.407 14 W N 0.450 121.487 121.300 -0.438 0.000 2.335 14 W HA -0.210 4.450 4.660 -0.001 0.000 0.311 14 W C 1.845 178.169 176.519 -0.325 0.000 1.213 14 W CA 1.976 59.061 57.345 -0.433 0.000 1.274 14 W CB -0.443 28.602 29.460 -0.692 0.000 1.148 14 W HN 0.027 nan 8.180 nan 0.000 0.498 15 V N 0.175 120.063 119.914 -0.044 0.000 2.287 15 V HA -0.381 3.738 4.120 -0.001 0.000 0.248 15 V C 2.242 178.221 176.094 -0.192 0.000 1.053 15 V CA 2.493 64.687 62.300 -0.176 0.000 1.027 15 V CB -1.407 30.120 31.823 -0.494 0.000 0.646 15 V HN 0.376 nan 8.190 nan 0.000 0.447 16 H N 0.383 119.357 119.070 -0.160 0.000 2.293 16 H HA -0.205 4.351 4.556 -0.001 0.000 0.300 16 H C 2.104 177.347 175.328 -0.141 0.000 1.082 16 H CA 2.366 58.352 56.048 -0.104 0.000 1.308 16 H CB -0.435 29.308 29.762 -0.032 0.000 1.375 16 H HN 0.525 nan 8.280 nan 0.000 0.495 17 D N -0.838 119.392 120.400 -0.284 0.000 2.116 17 D HA -0.237 4.402 4.640 -0.001 0.000 0.193 17 D C 2.341 178.432 176.300 -0.349 0.000 0.998 17 D CA 1.754 55.558 54.000 -0.327 0.000 0.836 17 D CB -0.225 40.448 40.800 -0.211 0.000 0.951 17 D HN 0.429 nan 8.370 nan 0.000 0.449 18 M N -0.009 119.295 119.600 -0.493 0.000 2.082 18 M HA -0.152 4.327 4.480 -0.001 0.000 0.258 18 M C 1.742 177.938 176.300 -0.172 0.000 1.069 18 M CA 1.657 56.680 55.300 -0.461 0.000 1.102 18 M CB -0.599 31.450 32.600 -0.919 0.000 1.336 18 M HN 0.207 nan 8.290 nan 0.000 0.404 19 L N -0.060 121.026 121.223 -0.229 0.000 2.046 19 L HA -0.148 4.192 4.340 -0.001 0.000 0.208 19 L C 2.546 179.331 176.870 -0.143 0.000 1.077 19 L CA 1.618 56.371 54.840 -0.144 0.000 0.747 19 L CB -1.036 40.940 42.059 -0.139 0.000 0.896 19 L HN 0.571 nan 8.230 nan 0.000 0.432 20 I N -3.336 117.075 120.570 -0.265 0.000 2.546 20 I HA -0.139 4.030 4.170 -0.001 0.000 0.255 20 I C 1.651 177.655 176.117 -0.188 0.000 1.163 20 I CA 1.152 62.310 61.300 -0.237 0.000 1.457 20 I CB -0.462 37.341 38.000 -0.327 0.000 1.092 20 I HN 0.129 nan 8.210 nan 0.000 0.434 21 D N 1.698 122.011 120.400 -0.144 0.000 2.117 21 D HA -0.100 4.539 4.640 -0.001 0.000 0.198 21 D C 2.453 178.677 176.300 -0.127 0.000 0.982 21 D CA 1.428 55.325 54.000 -0.171 0.000 0.828 21 D CB -0.020 40.808 40.800 0.047 0.000 0.967 21 D HN 0.344 nan 8.370 nan 0.000 0.464 22 S N 0.540 116.293 115.700 0.089 0.000 2.359 22 S HA -0.111 4.359 4.470 -0.001 0.000 0.224 22 S C 2.203 176.845 174.600 0.070 0.000 1.035 22 S CA 0.590 58.909 58.200 0.199 0.000 1.018 22 S CB -0.185 63.158 63.200 0.239 0.000 0.876 22 S HN 0.271 nan 8.310 nan 0.000 0.448 23 I N 0.991 121.547 120.570 -0.023 0.000 2.226 23 I HA -0.187 3.982 4.170 -0.001 0.000 0.245 23 I C 2.480 178.516 176.117 -0.135 0.000 1.100 23 I CA 1.112 62.373 61.300 -0.065 0.000 1.374 23 I CB -0.203 37.749 38.000 -0.081 0.000 1.057 23 I HN 0.165 nan 8.210 nan 0.000 0.413 24 K N 0.394 120.662 120.400 -0.221 0.000 2.147 24 K HA -0.186 4.134 4.320 -0.001 0.000 0.205 24 K C 1.748 178.085 176.600 -0.439 0.000 1.049 24 K CA 1.556 57.634 56.287 -0.348 0.000 0.936 24 K CB -0.354 31.870 32.500 -0.459 0.000 0.722 24 K HN 0.292 nan 8.250 nan 0.000 0.446 25 W N 0.479 121.520 121.300 -0.432 0.000 2.388 25 W HA -0.057 4.602 4.660 -0.001 0.000 0.294 25 W C 2.105 178.194 176.519 -0.716 0.000 1.212 25 W CA 0.805 57.766 57.345 -0.640 0.000 1.271 25 W CB -0.011 29.066 29.460 -0.637 0.000 1.126 25 W HN -0.006 nan 8.180 nan 0.000 0.535 26 R N 0.159 120.546 120.500 -0.189 0.000 2.105 26 R HA -0.166 4.174 4.340 -0.001 0.000 0.239 26 R C 1.531 177.729 176.300 -0.170 0.000 1.135 26 R CA 1.768 57.783 56.100 -0.143 0.000 0.967 26 R CB -0.516 29.754 30.300 -0.050 0.000 0.861 26 R HN 0.120 nan 8.270 nan 0.000 0.442 27 D N 0.138 120.418 120.400 -0.199 0.000 2.117 27 D HA -0.161 4.479 4.640 -0.001 0.000 0.198 27 D C 1.744 177.919 176.300 -0.208 0.000 0.982 27 D CA 1.045 54.939 54.000 -0.177 0.000 0.828 27 D CB -0.164 40.528 40.800 -0.180 0.000 0.967 27 D HN 0.162 nan 8.370 nan 0.000 0.464 28 E N 0.100 120.102 120.200 -0.330 0.000 2.085 28 E HA -0.133 4.216 4.350 -0.001 0.000 0.194 28 E C 0.316 176.802 176.600 -0.190 0.000 0.994 28 E CA 1.170 57.377 56.400 -0.321 0.000 0.801 28 E CB -0.006 29.413 29.700 -0.468 0.000 0.743 28 E HN 0.512 nan 8.360 nan 0.000 0.453 45 C N 2.027 121.294 119.300 -0.055 0.000 2.379 45 C HA 0.398 4.857 4.460 -0.001 0.000 0.346 45 C C 1.707 176.646 174.990 -0.086 0.000 1.305 45 C CA 0.675 59.608 59.018 -0.140 0.000 1.657 45 C CB -1.812 25.688 27.740 -0.400 0.000 1.739 45 C HN 0.558 nan 8.230 nan 0.000 0.594 46 N N -0.207 118.492 118.700 -0.001 0.000 2.529 46 N HA 0.050 4.789 4.740 -0.001 0.000 0.231 46 N C 1.595 177.132 175.510 0.044 0.000 1.072 46 N CA 0.162 53.232 53.050 0.033 0.000 0.854 46 N CB 0.000 38.517 38.487 0.051 0.000 1.465 46 N HN 0.415 nan 8.380 nan 0.000 0.452 47 K N 1.215 121.645 120.400 0.050 0.000 2.147 47 K HA -0.039 4.281 4.320 -0.001 0.000 0.205 47 K C 1.835 178.498 176.600 0.105 0.000 1.049 47 K CA 1.028 57.356 56.287 0.068 0.000 0.936 47 K CB 0.144 32.679 32.500 0.058 0.000 0.722 47 K HN 0.199 nan 8.250 nan 0.000 0.446 48 K N 0.388 120.858 120.400 0.116 0.000 2.025 48 K HA -0.076 4.243 4.320 -0.001 0.000 0.207 48 K C 2.200 178.938 176.600 0.230 0.000 1.049 48 K CA 1.259 57.676 56.287 0.216 0.000 0.933 48 K CB -0.210 32.423 32.500 0.222 0.000 0.714 48 K HN 0.123 nan 8.250 nan 0.000 0.438 49 c N 0.848 119.501 118.600 0.088 0.000 2.437 49 c HA 0.046 4.615 4.570 -0.001 0.000 0.283 49 c C 2.389 176.532 174.090 0.087 0.000 1.424 49 c CA 0.279 56.638 56.329 0.050 0.000 1.782 49 c CB -0.793 41.684 42.510 -0.055 0.000 1.833 49 c HN 0.383 nan 8.230 nan 0.000 0.532 50 I N -1.199 119.418 120.570 0.080 0.000 2.584 50 I HA -0.119 4.050 4.170 -0.001 0.000 0.255 50 I C 2.410 178.571 176.117 0.073 0.000 1.145 50 I CA 0.924 62.260 61.300 0.059 0.000 1.462 50 I CB -0.209 37.825 38.000 0.055 0.000 1.102 50 I HN 0.322 nan 8.210 nan 0.000 0.433 51 C N 0.265 119.643 119.300 0.130 0.000 2.450 51 C HA -0.167 4.293 4.460 -0.001 0.000 0.279 51 C C 2.677 177.719 174.990 0.087 0.000 1.335 51 C CA 0.586 59.714 59.018 0.184 0.000 1.749 51 C CB -0.845 27.083 27.740 0.314 0.000 1.963 51 C HN 0.574 nan 8.230 nan 0.000 0.501 52 F N 1.072 120.842 119.950 -0.300 0.000 2.367 52 F HA -0.032 4.495 4.527 -0.001 0.000 0.298 52 F C 2.349 177.958 175.800 -0.317 0.000 1.094 52 F CA 1.510 59.035 58.000 -0.792 0.000 1.409 52 F CB -0.655 37.863 39.000 -0.804 0.000 1.064 52 F HN 0.260 nan 8.300 nan 0.000 0.528 53 Q N 0.602 120.235 119.800 -0.279 0.000 2.020 53 Q HA -0.209 4.130 4.340 -0.001 0.000 0.198 53 Q C 2.419 178.296 176.000 -0.206 0.000 0.974 53 Q CA 1.526 57.148 55.803 -0.302 0.000 0.829 53 Q CB -0.254 28.411 28.738 -0.121 0.000 0.894 53 Q HN 0.396 nan 8.270 nan 0.000 0.433 54 K N -0.376 119.979 120.400 -0.074 0.000 2.113 54 K HA -0.226 4.093 4.320 -0.001 0.000 0.208 54 K C 1.761 178.372 176.600 0.018 0.000 1.047 54 K CA 1.682 57.967 56.287 -0.004 0.000 0.928 54 K CB -0.336 32.202 32.500 0.064 0.000 0.716 54 K HN 0.366 nan 8.250 nan 0.000 0.446 55 W N 0.656 121.853 121.300 -0.172 0.000 2.409 55 W HA -0.159 4.500 4.660 -0.001 0.000 0.299 55 W C 1.545 177.948 176.519 -0.193 0.000 1.203 55 W CA 0.968 58.244 57.345 -0.115 0.000 1.298 55 W CB -0.194 29.228 29.460 -0.063 0.000 1.127 55 W HN -0.203 nan 8.180 nan 0.000 0.528 56 V N 1.249 120.979 119.914 -0.306 0.000 2.407 56 V HA -0.272 3.847 4.120 -0.001 0.000 0.248 56 V C 2.405 178.298 176.094 -0.335 0.000 1.055 56 V CA 2.170 64.189 62.300 -0.468 0.000 1.049 56 V CB -0.846 30.687 31.823 -0.483 0.000 0.662 56 V HN 0.114 nan 8.190 nan 0.000 0.455 57 E N -0.066 119.999 120.200 -0.224 0.000 2.051 57 E HA -0.252 4.098 4.350 -0.001 0.000 0.192 57 E C 2.194 178.728 176.600 -0.110 0.000 0.991 57 E CA 1.426 57.749 56.400 -0.128 0.000 0.799 57 E CB -0.339 29.312 29.700 -0.081 0.000 0.748 57 E HN 0.709 nan 8.360 nan 0.000 0.449 58 Q N 0.787 120.503 119.800 -0.140 0.000 2.030 58 Q HA -0.217 4.122 4.340 -0.001 0.000 0.204 58 Q C 1.869 177.813 176.000 -0.094 0.000 0.986 58 Q CA 1.706 57.452 55.803 -0.096 0.000 0.843 58 Q CB 0.054 28.734 28.738 -0.097 0.000 0.904 58 Q HN -0.069 nan 8.270 nan 0.000 0.420 59 K N 0.840 121.058 120.400 -0.304 0.000 2.147 59 K HA -0.129 4.191 4.320 -0.001 0.000 0.205 59 K C 1.880 178.565 176.600 0.140 0.000 1.049 59 K CA 1.308 57.513 56.287 -0.137 0.000 0.936 59 K CB -0.160 31.944 32.500 -0.660 0.000 0.722 59 K HN 0.160 nan 8.250 nan 0.000 0.446 60 K N -0.184 120.224 120.400 0.013 0.000 2.057 60 K HA -0.127 4.193 4.320 -0.001 0.000 0.207 60 K C 1.676 178.370 176.600 0.156 0.000 1.049 60 K CA 1.813 58.167 56.287 0.112 0.000 0.931 60 K CB -0.116 32.401 32.500 0.027 0.000 0.714 60 K HN 0.072 nan 8.250 nan 0.000 0.440 61 T N 1.196 115.804 114.554 0.090 0.000 2.708 61 T HA -0.119 4.230 4.350 -0.001 0.000 0.266 61 T C 1.461 176.217 174.700 0.094 0.000 1.037 61 T CA 1.668 63.812 62.100 0.075 0.000 1.146 61 T CB -0.162 68.734 68.868 0.047 0.000 0.865 61 T HN 0.408 nan 8.240 nan 0.000 0.435 62 E N 0.061 120.355 120.200 0.157 0.000 2.072 62 E HA -0.114 4.236 4.350 -0.001 0.000 0.191 62 E C 1.983 178.577 176.600 -0.010 0.000 0.985 62 E CA 0.773 57.260 56.400 0.145 0.000 0.801 62 E CB -0.154 29.777 29.700 0.386 0.000 0.750 62 E HN 0.611 nan 8.360 nan 0.000 0.452 63 W N 1.458 122.667 121.300 -0.151 0.000 2.358 63 W HA -0.115 4.545 4.660 -0.001 0.000 0.303 63 W C 1.982 178.457 176.519 -0.073 0.000 1.208 63 W CA 1.452 58.633 57.345 -0.274 0.000 1.274 63 W CB -0.195 29.242 29.460 -0.039 0.000 1.138 63 W HN 0.098 nan 8.180 nan 0.000 0.515 64 G N 1.032 109.805 108.800 -0.045 0.000 2.418 64 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.217 64 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.217 64 G C 1.555 176.360 174.900 -0.158 0.000 1.158 64 G CA 1.076 46.100 45.100 -0.126 0.000 0.771 64 G HN 0.253 nan 8.290 nan 0.000 0.545 65 K N -0.186 120.156 120.400 -0.097 0.000 2.097 65 K HA 0.121 4.441 4.320 -0.001 0.000 0.205 65 K C 2.399 178.960 176.600 -0.065 0.000 1.050 65 K CA 0.588 56.836 56.287 -0.066 0.000 0.938 65 K CB -0.175 32.312 32.500 -0.021 0.000 0.718 65 K HN 0.310 nan 8.250 nan 0.000 0.442 66 I N 1.458 121.954 120.570 -0.123 0.000 2.179 66 I HA -0.323 3.847 4.170 -0.001 0.000 0.242 66 I C 2.190 178.349 176.117 0.070 0.000 1.088 66 I CA 1.455 62.761 61.300 0.009 0.000 1.357 66 I CB -0.174 37.725 38.000 -0.169 0.000 1.051 66 I HN 0.147 nan 8.210 nan 0.000 0.409 67 K N 0.464 120.698 120.400 -0.277 0.000 2.026 67 K HA -0.204 4.116 4.320 -0.001 0.000 0.208 67 K C 1.752 178.238 176.600 -0.190 0.000 1.048 67 K CA 1.685 57.788 56.287 -0.307 0.000 0.929 67 K CB -0.252 31.957 32.500 -0.485 0.000 0.713 67 K HN 0.276 nan 8.250 nan 0.000 0.439 68 D N -0.091 120.214 120.400 -0.158 0.000 2.123 68 D HA -0.185 4.454 4.640 -0.001 0.000 0.196 68 D C 1.857 178.063 176.300 -0.157 0.000 0.992 68 D CA 1.362 55.279 54.000 -0.139 0.000 0.833 68 D CB -0.365 40.371 40.800 -0.105 0.000 0.954 68 D HN 0.344 nan 8.370 nan 0.000 0.455 69 H N -0.442 118.495 119.070 -0.223 0.000 2.293 69 H HA -0.104 4.451 4.556 -0.001 0.000 0.300 69 H C 1.911 176.974 175.328 -0.442 0.000 1.082 69 H CA 1.648 57.467 56.048 -0.381 0.000 1.308 69 H CB -0.509 28.952 29.762 -0.501 0.000 1.375 69 H HN 0.069 nan 8.280 nan 0.000 0.495 70 F N 0.021 119.892 119.950 -0.133 0.000 2.293 70 F HA -0.003 4.523 4.527 -0.001 0.000 0.300 70 F C 2.865 178.498 175.800 -0.278 0.000 1.086 70 F CA 0.940 58.840 58.000 -0.166 0.000 1.375 70 F CB -0.130 38.887 39.000 0.028 0.000 1.045 70 F HN 0.110 nan 8.300 nan 0.000 0.516 71 R N 0.724 121.120 120.500 -0.174 0.000 2.090 71 R HA -0.100 4.240 4.340 -0.001 0.000 0.228 71 R C 2.023 178.205 176.300 -0.196 0.000 1.110 71 R CA 1.112 57.092 56.100 -0.200 0.000 0.973 71 R CB -0.018 30.158 30.300 -0.208 0.000 0.869 71 R HN 0.218 nan 8.270 nan 0.000 0.440 72 K N -0.103 120.144 120.400 -0.255 0.000 2.103 72 K HA -0.070 4.249 4.320 -0.001 0.000 0.204 72 K C 1.250 177.689 176.600 -0.269 0.000 1.052 72 K CA 0.741 56.874 56.287 -0.257 0.000 0.945 72 K CB 0.134 32.454 32.500 -0.299 0.000 0.722 72 K HN 0.093 nan 8.250 nan 0.000 0.443 73 Q N 1.093 120.675 119.800 -0.363 0.000 2.259 73 Q HA -0.000 4.339 4.340 -0.001 0.000 0.228 73 Q C 0.823 176.744 176.000 -0.130 0.000 0.909 73 Q CA 0.511 56.139 55.803 -0.292 0.000 0.948 73 Q CB 0.518 28.999 28.738 -0.428 0.000 1.041 73 Q HN 0.239 nan 8.270 nan 0.000 0.445 74 K N 0.156 120.490 120.400 -0.110 0.000 2.358 74 K HA 0.013 4.333 4.320 -0.001 0.000 0.200 74 K C 0.109 176.681 176.600 -0.046 0.000 1.030 74 K CA 0.159 56.411 56.287 -0.058 0.000 1.097 74 K CB 0.712 33.170 32.500 -0.070 0.000 0.862 74 K HN -0.058 nan 8.250 nan 0.000 0.534 75 D N 1.416 121.780 120.400 -0.060 0.000 2.323 75 D HA -0.018 4.622 4.640 -0.001 0.000 0.209 75 D C 0.891 177.175 176.300 -0.026 0.000 0.973 75 D CA 0.255 54.228 54.000 -0.045 0.000 0.874 75 D CB -0.050 40.715 40.800 -0.057 0.000 0.930 75 D HN 0.438 nan 8.370 nan 0.000 0.521 76 I N -0.894 119.663 120.570 -0.021 0.000 2.598 76 I HA 0.105 4.274 4.170 -0.001 0.000 0.284 76 I C -1.469 174.662 176.117 0.024 0.000 1.140 76 I CA -1.177 60.123 61.300 0.000 0.000 1.420 76 I CB 0.665 38.669 38.000 0.005 0.000 1.387 76 I HN -0.361 nan 8.210 nan 0.000 0.553 77 P HA -0.038 nan 4.420 nan 0.000 0.219 77 P C 0.055 177.403 177.300 0.080 0.000 1.150 77 P CA 1.155 64.282 63.100 0.044 0.000 0.814 77 P CB 0.139 31.856 31.700 0.030 0.000 0.787 78 K N 0.425 120.870 120.400 0.075 0.000 2.485 78 K HA -0.003 4.316 4.320 -0.001 0.000 0.277 78 K C 0.283 176.964 176.600 0.136 0.000 0.990 78 K CA 0.609 56.955 56.287 0.099 0.000 0.994 78 K CB 0.294 32.836 32.500 0.069 0.000 0.906 78 K HN 0.040 nan 8.250 nan 0.000 0.488 79 D N -0.225 120.277 120.400 0.171 0.000 2.099 79 D HA -0.169 4.470 4.640 -0.001 0.000 0.258 79 D C 0.450 176.949 176.300 0.332 0.000 0.640 79 D CA 1.111 55.235 54.000 0.206 0.000 1.464 79 D CB -0.909 40.013 40.800 0.204 0.000 1.394 79 D HN 0.728 nan 8.370 nan 0.000 0.752 80 W N 0.228 121.586 121.300 0.096 0.000 1.807 80 W HA -0.392 4.268 4.660 -0.001 0.000 0.283 80 W C 1.749 178.328 176.519 0.100 0.000 1.875 80 W CA 4.150 61.543 57.345 0.080 0.000 2.176 80 W CB -1.940 27.553 29.460 0.055 0.000 0.956 80 W HN 0.124 nan 8.180 nan 0.000 0.444 81 T N 0.081 114.438 114.554 -0.328 0.000 2.803 81 T HA -0.280 4.070 4.350 -0.001 0.000 0.269 81 T C 1.077 175.691 174.700 -0.142 0.000 1.052 81 T CA 2.080 63.852 62.100 -0.547 0.000 1.136 81 T CB -0.689 67.962 68.868 -0.362 0.000 0.864 81 T HN 0.534 nan 8.240 nan 0.000 0.467 82 H N 1.683 120.724 119.070 -0.049 0.000 2.353 82 H HA -0.069 4.487 4.556 -0.001 0.000 0.300 82 H C 1.824 177.196 175.328 0.075 0.000 1.090 82 H CA 1.672 57.755 56.048 0.059 0.000 1.327 82 H CB -0.277 29.532 29.762 0.079 0.000 1.383 82 H HN 0.197 nan 8.280 nan 0.000 0.508 83 D N 0.193 120.604 120.400 0.018 0.000 2.144 83 D HA -0.137 4.502 4.640 -0.001 0.000 0.199 83 D C 1.574 177.821 176.300 -0.088 0.000 0.984 83 D CA 1.262 55.243 54.000 -0.032 0.000 0.834 83 D CB -0.203 40.625 40.800 0.047 0.000 0.955 83 D HN 0.557 nan 8.370 nan 0.000 0.465 84 D N -0.308 120.014 120.400 -0.129 0.000 2.194 84 D HA -0.102 4.538 4.640 -0.001 0.000 0.204 84 D C 1.844 178.101 176.300 -0.072 0.000 0.964 84 D CA 0.243 54.161 54.000 -0.137 0.000 0.846 84 D CB -0.234 40.408 40.800 -0.264 0.000 0.962 84 D HN 0.147 nan 8.370 nan 0.000 0.490 85 F N 1.833 121.650 119.950 -0.221 0.000 2.186 85 F HA -0.048 4.478 4.527 -0.001 0.000 0.299 85 F C 2.130 177.822 175.800 -0.180 0.000 1.090 85 F CA 0.758 58.648 58.000 -0.183 0.000 1.307 85 F CB -0.298 38.606 39.000 -0.161 0.000 1.019 85 F HN -0.152 nan 8.300 nan 0.000 0.489 86 L N -0.540 120.540 121.223 -0.239 0.000 2.141 86 L HA -0.182 4.157 4.340 -0.001 0.000 0.209 86 L C 2.534 179.280 176.870 -0.207 0.000 1.094 86 L CA 0.845 55.523 54.840 -0.271 0.000 0.763 86 L CB -0.698 41.229 42.059 -0.220 0.000 0.908 86 L HN 0.136 nan 8.230 nan 0.000 0.437 87 Q N -0.205 119.501 119.800 -0.158 0.000 2.083 87 Q HA -0.133 4.206 4.340 -0.001 0.000 0.198 87 Q C 2.227 178.142 176.000 -0.142 0.000 0.969 87 Q CA 1.869 57.606 55.803 -0.110 0.000 0.838 87 Q CB -0.206 28.487 28.738 -0.075 0.000 0.900 87 Q HN 0.428 nan 8.270 nan 0.000 0.436 88 T N 1.781 116.218 114.554 -0.195 0.000 2.708 88 T HA -0.111 4.238 4.350 -0.001 0.000 0.266 88 T C 1.762 176.299 174.700 -0.271 0.000 1.037 88 T CA 0.646 62.619 62.100 -0.211 0.000 1.146 88 T CB -0.102 68.633 68.868 -0.222 0.000 0.865 88 T HN 0.136 nan 8.240 nan 0.000 0.435 89 L N 0.721 121.702 121.223 -0.403 0.000 2.093 89 L HA 0.024 4.363 4.340 -0.001 0.000 0.208 89 L C 2.389 179.112 176.870 -0.245 0.000 1.085 89 L CA 1.301 55.914 54.840 -0.378 0.000 0.755 89 L CB -1.147 40.632 42.059 -0.467 0.000 0.904 89 L HN 0.292 nan 8.230 nan 0.000 0.435 90 L N -0.551 120.568 121.223 -0.174 0.000 2.083 90 L HA -0.213 4.126 4.340 -0.001 0.000 0.209 90 L C 2.466 179.300 176.870 -0.059 0.000 1.083 90 L CA 1.643 56.439 54.840 -0.073 0.000 0.752 90 L CB -0.393 41.654 42.059 -0.021 0.000 0.899 90 L HN 0.127 nan 8.230 nan 0.000 0.433 91 M N -0.241 119.311 119.600 -0.081 0.000 2.067 91 M HA -0.215 4.264 4.480 -0.001 0.000 0.260 91 M C 2.313 178.571 176.300 -0.070 0.000 1.069 91 M CA 1.926 57.192 55.300 -0.057 0.000 1.117 91 M CB -1.239 31.326 32.600 -0.059 0.000 1.334 91 M HN 0.365 nan 8.290 nan 0.000 0.407 92 K N 0.315 120.647 120.400 -0.112 0.000 2.032 92 K HA -0.212 4.107 4.320 -0.001 0.000 0.209 92 K C 1.447 177.964 176.600 -0.139 0.000 1.048 92 K CA 1.882 58.097 56.287 -0.119 0.000 0.927 92 K CB -0.076 32.335 32.500 -0.148 0.000 0.712 92 K HN 0.190 nan 8.250 nan 0.000 0.441 93 D N 0.966 121.237 120.400 -0.214 0.000 2.117 93 D HA -0.147 4.493 4.640 -0.001 0.000 0.197 93 D C 2.067 178.308 176.300 -0.099 0.000 0.987 93 D CA 0.972 54.770 54.000 -0.337 0.000 0.829 93 D CB -0.125 40.229 40.800 -0.743 0.000 0.961 93 D HN 0.263 nan 8.370 nan 0.000 0.460 94 L N 0.488 121.720 121.223 0.015 0.000 2.056 94 L HA -0.116 4.223 4.340 -0.001 0.000 0.207 94 L C 2.571 179.479 176.870 0.064 0.000 1.078 94 L CA 0.517 55.420 54.840 0.105 0.000 0.749 94 L CB -0.275 41.836 42.059 0.087 0.000 0.901 94 L HN 0.114 nan 8.230 nan 0.000 0.433 95 L N -0.423 120.812 121.223 0.020 0.000 1.955 95 L HA -0.279 4.060 4.340 -0.001 0.000 0.213 95 L C 2.608 179.495 176.870 0.029 0.000 1.072 95 L CA 1.652 56.504 54.840 0.020 0.000 0.755 95 L CB -0.201 41.855 42.059 -0.004 0.000 0.888 95 L HN 0.217 nan 8.230 nan 0.000 0.432 96 L N 0.230 121.455 121.223 0.002 0.000 2.042 96 L HA -0.241 4.099 4.340 -0.001 0.000 0.210 96 L C 2.527 179.422 176.870 0.043 0.000 1.076 96 L CA 1.744 56.587 54.840 0.005 0.000 0.749 96 L CB -1.134 40.902 42.059 -0.039 0.000 0.893 96 L HN 0.350 nan 8.230 nan 0.000 0.432 97 E N -0.013 120.231 120.200 0.072 0.000 2.028 97 E HA -0.164 4.186 4.350 -0.001 0.000 0.191 97 E C 2.260 178.926 176.600 0.110 0.000 0.988 97 E CA 1.266 57.749 56.400 0.139 0.000 0.799 97 E CB -0.247 29.633 29.700 0.300 0.000 0.755 97 E HN 0.435 nan 8.360 nan 0.000 0.447 98 I N 0.518 121.148 120.570 0.100 0.000 2.208 98 I HA -0.269 3.901 4.170 -0.001 0.000 0.245 98 I C 2.022 178.195 176.117 0.094 0.000 1.097 98 I CA 0.671 62.018 61.300 0.078 0.000 1.363 98 I CB -0.322 37.720 38.000 0.070 0.000 1.051 98 I HN 0.232 nan 8.210 nan 0.000 0.413 99 I N 0.512 121.155 120.570 0.122 0.000 2.179 99 I HA -0.323 3.847 4.170 -0.001 0.000 0.242 99 I C 2.608 178.835 176.117 0.184 0.000 1.088 99 I CA 1.663 63.083 61.300 0.200 0.000 1.357 99 I CB -1.284 36.794 38.000 0.129 0.000 1.051 99 I HN 0.426 nan 8.210 nan 0.000 0.409 100 Q N 0.550 120.417 119.800 0.111 0.000 2.124 100 Q HA -0.231 4.108 4.340 -0.001 0.000 0.202 100 Q C 1.288 177.333 176.000 0.074 0.000 0.977 100 Q CA 1.787 57.643 55.803 0.088 0.000 0.850 100 Q CB 0.109 28.887 28.738 0.067 0.000 0.901 100 Q HN 0.424 nan 8.270 nan 0.000 0.429 101 D N -0.834 119.601 120.400 0.059 0.000 2.348 101 D HA -0.042 4.597 4.640 -0.001 0.000 0.211 101 D C 1.271 177.561 176.300 -0.017 0.000 0.998 101 D CA 1.363 55.378 54.000 0.024 0.000 0.873 101 D CB 0.442 41.254 40.800 0.021 0.000 0.925 101 D HN 0.439 nan 8.370 nan 0.000 0.524 102 T N -3.684 110.846 114.554 -0.040 0.000 3.040 102 T HA 0.186 4.535 4.350 -0.001 0.000 0.266 102 T C 0.211 174.712 174.700 -0.331 0.000 1.005 102 T CA -0.307 61.668 62.100 -0.208 0.000 0.906 102 T CB 0.159 68.834 68.868 -0.323 0.000 1.082 102 T HN -0.050 nan 8.240 nan 0.000 0.531 103 Y N 0.586 120.891 120.300 0.008 0.000 2.504 103 Y HA 0.557 5.107 4.550 -0.001 0.000 0.344 103 Y C 0.828 176.730 175.900 0.005 0.000 1.023 103 Y CA -0.308 57.795 58.100 0.006 0.000 1.020 103 Y CB 2.126 40.589 38.460 0.005 0.000 1.282 103 Y HN 0.478 nan 8.280 nan 0.000 0.454 104 G N 2.207 111.123 108.800 0.194 0.000 2.829 104 G HA2 -0.058 3.901 3.960 -0.001 0.000 0.628 104 G HA3 -0.058 3.901 3.960 -0.001 0.000 0.628 104 G C -1.223 173.715 174.900 0.063 0.000 1.412 104 G CA -0.284 44.878 45.100 0.104 0.000 0.864 104 G HN 0.838 nan 8.290 nan 0.000 0.544 105 D N -0.955 119.471 120.400 0.043 0.000 2.588 105 D HA 0.756 5.396 4.640 -0.001 0.000 0.268 105 D C 1.637 177.951 176.300 0.024 0.000 1.176 105 D CA 0.568 54.585 54.000 0.029 0.000 1.080 105 D CB 0.465 41.278 40.800 0.022 0.000 1.186 105 D HN 1.286 nan 8.370 nan 0.000 0.619 106 A N -0.176 122.655 122.820 0.017 0.000 1.908 106 A HA -0.249 4.070 4.320 -0.001 0.000 0.218 106 A C 1.783 179.374 177.584 0.012 0.000 1.181 106 A CA 1.960 54.005 52.037 0.014 0.000 0.627 106 A CB -1.429 17.577 19.000 0.010 0.000 0.818 106 A HN 0.679 nan 8.150 nan 0.000 0.445 107 N N -0.612 118.094 118.700 0.010 0.000 2.084 107 N HA -0.172 4.567 4.740 -0.001 0.000 0.190 107 N C 1.897 177.411 175.510 0.007 0.000 1.030 107 N CA 1.400 54.454 53.050 0.007 0.000 0.849 107 N CB -0.211 38.279 38.487 0.006 0.000 1.012 107 N HN 0.750 nan 8.380 nan 0.000 0.423 108 E N 1.274 121.481 120.200 0.011 0.000 2.031 108 E HA -0.165 4.184 4.350 -0.001 0.000 0.193 108 E C 1.895 178.501 176.600 0.011 0.000 0.994 108 E CA 0.960 57.366 56.400 0.010 0.000 0.800 108 E CB -0.055 29.656 29.700 0.018 0.000 0.752 108 E HN 0.323 nan 8.360 nan 0.000 0.447 109 I N 1.077 121.658 120.570 0.019 0.000 2.248 109 I HA -0.300 3.870 4.170 -0.001 0.000 0.248 109 I C 2.751 178.874 176.117 0.010 0.000 1.107 109 I CA 1.365 62.677 61.300 0.020 0.000 1.373 109 I CB -0.315 37.700 38.000 0.026 0.000 1.055 109 I HN 0.161 nan 8.210 nan 0.000 0.418 110 K N 1.107 121.512 120.400 0.007 0.000 2.062 110 K HA -0.129 4.191 4.320 -0.001 0.000 0.205 110 K C 2.341 178.940 176.600 -0.001 0.000 1.051 110 K CA 1.022 57.310 56.287 0.002 0.000 0.941 110 K CB 0.026 32.528 32.500 0.002 0.000 0.719 110 K HN 0.197 nan 8.250 nan 0.000 0.440 111 R N 0.435 120.934 120.500 -0.002 0.000 2.096 111 R HA -0.083 4.256 4.340 -0.001 0.000 0.235 111 R C 2.354 178.649 176.300 -0.008 0.000 1.127 111 R CA 1.363 57.460 56.100 -0.005 0.000 0.968 111 R CB -0.397 29.899 30.300 -0.006 0.000 0.861 111 R HN 0.315 nan 8.270 nan 0.000 0.440 112 I N 0.980 121.546 120.570 -0.007 0.000 2.315 112 I HA -0.214 3.955 4.170 -0.001 0.000 0.248 112 I C 2.096 178.207 176.117 -0.011 0.000 1.117 112 I CA 1.297 62.590 61.300 -0.011 0.000 1.404 112 I CB -0.252 37.742 38.000 -0.009 0.000 1.071 112 I HN 0.210 nan 8.210 nan 0.000 0.419 113 E N 1.037 121.232 120.200 -0.008 0.000 2.077 113 E HA -0.219 4.130 4.350 -0.001 0.000 0.193 113 E C 2.361 178.954 176.600 -0.013 0.000 0.989 113 E CA 1.337 57.730 56.400 -0.011 0.000 0.800 113 E CB -0.171 29.524 29.700 -0.008 0.000 0.746 113 E HN 0.511 nan 8.360 nan 0.000 0.452 114 A N 1.330 124.144 122.820 -0.010 0.000 1.902 114 A HA -0.174 4.145 4.320 -0.001 0.000 0.217 114 A C 2.199 179.776 177.584 -0.011 0.000 1.181 114 A CA 1.136 53.167 52.037 -0.010 0.000 0.623 114 A CB -0.611 18.384 19.000 -0.008 0.000 0.818 114 A HN 0.247 nan 8.150 nan 0.000 0.443 115 L N -0.045 121.170 121.223 -0.012 0.000 2.012 115 L HA -0.167 4.172 4.340 -0.001 0.000 0.210 115 L C 2.267 179.128 176.870 -0.015 0.000 1.073 115 L CA 1.981 56.812 54.840 -0.014 0.000 0.748 115 L CB -0.464 41.586 42.059 -0.016 0.000 0.891 115 L HN 0.408 nan 8.230 nan 0.000 0.431 116 L N -0.824 120.389 121.223 -0.017 0.000 2.093 116 L HA -0.162 4.178 4.340 -0.001 0.000 0.208 116 L C 2.504 179.363 176.870 -0.018 0.000 1.085 116 L CA 1.367 56.195 54.840 -0.020 0.000 0.755 116 L CB -0.736 41.309 42.059 -0.024 0.000 0.904 116 L HN 0.360 nan 8.230 nan 0.000 0.435 117 E N -0.357 119.833 120.200 -0.017 0.000 2.072 117 E HA -0.221 4.129 4.350 -0.001 0.000 0.191 117 E C 2.178 178.772 176.600 -0.011 0.000 0.985 117 E CA 0.611 57.002 56.400 -0.015 0.000 0.801 117 E CB -0.086 29.606 29.700 -0.013 0.000 0.750 117 E HN 0.363 nan 8.360 nan 0.000 0.452 118 Q N 0.068 119.861 119.800 -0.011 0.000 2.364 118 Q HA -0.044 4.296 4.340 -0.001 0.000 0.207 118 Q C 1.355 177.350 176.000 -0.009 0.000 0.970 118 Q CA 0.886 56.684 55.803 -0.009 0.000 0.888 118 Q CB 0.211 28.944 28.738 -0.009 0.000 0.951 118 Q HN 0.190 nan 8.270 nan 0.000 0.469 119 A N -0.979 121.835 122.820 -0.011 0.000 2.345 119 A HA 0.390 4.710 4.320 -0.001 0.000 0.225 119 A C 1.019 178.597 177.584 -0.010 0.000 1.243 119 A CA 0.571 52.602 52.037 -0.010 0.000 0.875 119 A CB -0.034 18.959 19.000 -0.013 0.000 0.929 119 A HN 0.302 nan 8.150 nan 0.000 0.502 120 G N -0.595 108.200 108.800 -0.009 0.000 2.324 120 G HA2 -0.101 3.859 3.960 -0.001 0.000 0.292 120 G HA3 -0.101 3.859 3.960 -0.001 0.000 0.292 120 G C -0.261 174.633 174.900 -0.010 0.000 1.079 120 G CA 0.294 45.389 45.100 -0.007 0.000 1.026 120 G HN 0.982 nan 8.290 nan 0.000 0.506 121 V N 0.203 120.108 119.914 -0.016 0.000 2.482 121 V HA 0.743 4.862 4.120 -0.001 0.000 0.295 121 V C 1.040 177.116 176.094 -0.030 0.000 1.026 121 V CA -0.362 61.923 62.300 -0.024 0.000 0.856 121 V CB 1.562 33.368 31.823 -0.028 0.000 1.001 121 V HN 0.950 nan 8.190 nan 0.000 0.424 122 G N 3.065 111.844 108.800 -0.035 0.000 2.554 122 G HA2 0.454 4.413 3.960 -0.001 0.000 0.238 122 G HA3 0.454 4.413 3.960 -0.001 0.000 0.238 122 G C 0.630 175.494 174.900 -0.060 0.000 1.259 122 G CA 0.421 45.496 45.100 -0.042 0.000 0.843 122 G HN 1.012 nan 8.290 nan 0.000 0.582 123 G N -0.410 108.356 108.800 -0.058 0.000 2.588 123 G HA2 0.408 4.367 3.960 -0.001 0.000 0.278 123 G HA3 0.408 4.367 3.960 -0.001 0.000 0.278 123 G C 0.293 175.126 174.900 -0.111 0.000 1.307 123 G CA -0.964 44.095 45.100 -0.068 0.000 1.016 123 G HN 0.711 nan 8.290 nan 0.000 0.503 124 I N 0.110 120.605 120.570 -0.125 0.000 2.683 124 I HA 0.076 4.246 4.170 -0.001 0.000 0.286 124 I C -0.316 175.666 176.117 -0.225 0.000 1.175 124 I CA 0.616 61.779 61.300 -0.227 0.000 1.429 124 I CB 0.806 38.697 38.000 -0.182 0.000 1.371 124 I HN 0.309 nan 8.210 nan 0.000 0.569 125 D N 5.730 125.922 120.400 -0.346 0.000 2.381 125 D HA 0.229 4.869 4.640 -0.001 0.000 0.245 125 D C 0.146 176.277 176.300 -0.280 0.000 1.297 125 D CA -0.356 53.509 54.000 -0.225 0.000 0.931 125 D CB 0.397 41.110 40.800 -0.145 0.000 1.334 125 D HN 0.299 nan 8.370 nan 0.000 0.535 126 F N 1.694 121.598 119.950 -0.077 0.000 2.259 126 F HA 0.072 4.598 4.527 -0.001 0.000 0.298 126 F C 2.526 178.249 175.800 -0.129 0.000 1.088 126 F CA 0.816 58.764 58.000 -0.088 0.000 1.358 126 F CB 0.080 39.034 39.000 -0.076 0.000 1.040 126 F HN 0.486 nan 8.300 nan 0.000 0.505 127 A N 0.408 123.232 122.820 0.006 0.000 1.948 127 A HA -0.245 4.075 4.320 -0.001 0.000 0.220 127 A C 2.359 179.882 177.584 -0.102 0.000 1.177 127 A CA 1.880 53.839 52.037 -0.130 0.000 0.636 127 A CB -1.257 17.665 19.000 -0.130 0.000 0.815 127 A HN 0.323 nan 8.150 nan 0.000 0.449 128 A N -0.788 122.001 122.820 -0.052 0.000 2.125 128 A HA 0.104 4.423 4.320 -0.001 0.000 0.219 128 A C 1.764 179.350 177.584 0.004 0.000 1.156 128 A CA 1.200 53.228 52.037 -0.015 0.000 0.671 128 A CB -0.464 18.520 19.000 -0.028 0.000 0.794 128 A HN 0.497 nan 8.150 nan 0.000 0.459 129 L N -1.133 120.094 121.223 0.006 0.000 2.628 129 L HA 0.138 4.477 4.340 -0.001 0.000 0.229 129 L C 2.501 179.437 176.870 0.110 0.000 1.137 129 L CA 0.284 55.155 54.840 0.052 0.000 0.909 129 L CB -0.323 41.800 42.059 0.107 0.000 1.137 129 L HN 0.381 nan 8.230 nan 0.000 0.470 130 A N 1.057 123.911 122.820 0.056 0.000 1.927 130 A HA -0.210 4.109 4.320 -0.001 0.000 0.220 130 A C 2.385 180.185 177.584 0.360 0.000 1.185 130 A CA 2.021 54.141 52.037 0.138 0.000 0.639 130 A CB -1.031 17.898 19.000 -0.118 0.000 0.820 130 A HN 0.457 nan 8.150 nan 0.000 0.451 131 G N -0.438 108.527 108.800 0.275 0.000 2.462 131 G HA2 -0.173 3.786 3.960 -0.001 0.000 0.220 131 G HA3 -0.173 3.786 3.960 -0.001 0.000 0.220 131 G C 1.470 176.497 174.900 0.210 0.000 1.121 131 G CA 1.025 46.288 45.100 0.271 0.000 0.758 131 G HN 0.480 nan 8.290 nan 0.000 0.559 132 L N -1.336 120.000 121.223 0.189 0.000 2.141 132 L HA -0.010 4.329 4.340 -0.001 0.000 0.209 132 L C 2.483 179.451 176.870 0.162 0.000 1.094 132 L CA 0.894 55.823 54.840 0.147 0.000 0.763 132 L CB -0.315 41.818 42.059 0.125 0.000 0.908 132 L HN 0.335 nan 8.230 nan 0.000 0.437 133 Y N 1.031 121.414 120.300 0.138 0.000 2.176 133 Y HA -0.230 4.320 4.550 -0.001 0.000 0.291 133 Y C 2.911 178.781 175.900 -0.049 0.000 1.122 133 Y CA 1.897 60.052 58.100 0.092 0.000 1.128 133 Y CB -0.228 38.348 38.460 0.194 0.000 1.005 133 Y HN 0.206 nan 8.280 nan 0.000 0.509 134 T N -1.618 112.893 114.554 -0.072 0.000 2.929 134 T HA -0.181 4.169 4.350 -0.001 0.000 0.271 134 T C 1.775 176.470 174.700 -0.008 0.000 1.085 134 T CA 1.578 63.426 62.100 -0.419 0.000 1.125 134 T CB -0.310 68.131 68.868 -0.712 0.000 0.874 134 T HN 0.344 nan 8.240 nan 0.000 0.494 135 K N 0.903 121.336 120.400 0.055 0.000 2.211 135 K HA 0.189 4.508 4.320 -0.001 0.000 0.201 135 K C 2.279 178.883 176.600 0.007 0.000 1.052 135 K CA 0.793 57.123 56.287 0.071 0.000 0.973 135 K CB -0.270 32.285 32.500 0.092 0.000 0.766 135 K HN 0.426 nan 8.250 nan 0.000 0.466 136 G N 0.268 109.054 108.800 -0.023 0.000 2.939 136 G HA2 -0.027 3.933 3.960 -0.001 0.000 0.216 136 G HA3 -0.027 3.933 3.960 -0.001 0.000 0.216 136 G C 1.073 175.894 174.900 -0.132 0.000 1.125 136 G CA -0.202 44.856 45.100 -0.071 0.000 0.766 136 G HN 0.401 nan 8.290 nan 0.000 0.541 137 F N 1.708 121.363 119.950 -0.492 0.000 2.365 137 F HA -0.002 4.524 4.527 -0.001 0.000 0.300 137 F C 2.048 177.714 175.800 -0.223 0.000 1.090 137 F CA 0.833 58.540 58.000 -0.489 0.000 1.408 137 F CB -0.380 38.111 39.000 -0.848 0.000 1.060 137 F HN 0.001 nan 8.300 nan 0.000 0.534 138 V N -0.853 118.578 119.914 -0.805 0.000 2.970 138 V HA 0.145 4.264 4.120 -0.001 0.000 0.260 138 V C 2.286 178.184 176.094 -0.326 0.000 1.100 138 V CA 1.059 62.938 62.300 -0.702 0.000 1.122 138 V CB -1.275 30.169 31.823 -0.632 0.000 0.721 138 V HN 0.399 nan 8.190 nan 0.000 0.483 139 A N -0.581 122.109 122.820 -0.217 0.000 2.178 139 A HA 0.163 4.483 4.320 -0.001 0.000 0.211 139 A C 1.092 178.626 177.584 -0.083 0.000 1.157 139 A CA 0.118 52.081 52.037 -0.124 0.000 0.780 139 A CB -0.239 18.710 19.000 -0.086 0.000 0.828 139 A HN 0.534 nan 8.150 nan 0.000 0.476 140 E N 0.189 120.341 120.200 -0.081 0.000 2.343 140 E HA 0.116 4.465 4.350 -0.001 0.000 0.269 140 E C 0.484 177.082 176.600 -0.003 0.000 1.047 140 E CA -0.237 56.153 56.400 -0.016 0.000 0.874 140 E CB 1.241 30.962 29.700 0.035 0.000 1.033 140 E HN 0.362 nan 8.360 nan 0.000 0.409 141 K N 1.075 121.487 120.400 0.020 0.000 2.007 141 K HA -0.093 4.227 4.320 -0.001 0.000 0.206 141 K C 0.301 176.938 176.600 0.062 0.000 1.047 141 K CA 1.013 57.316 56.287 0.027 0.000 0.937 141 K CB 0.317 32.833 32.500 0.027 0.000 0.718 141 K HN 0.373 nan 8.250 nan 0.000 0.438 142 D N -1.104 119.348 120.400 0.087 0.000 2.450 142 D HA 0.330 4.970 4.640 -0.001 0.000 0.238 142 D C -1.285 175.121 176.300 0.177 0.000 1.020 142 D CA -0.198 53.877 54.000 0.124 0.000 1.010 142 D CB 2.373 43.231 40.800 0.098 0.000 1.342 142 D HN -0.050 nan 8.370 nan 0.000 0.530 143 T N -0.536 114.154 114.554 0.226 0.000 2.894 143 T HA 0.255 4.605 4.350 -0.001 0.000 0.309 143 T C 0.924 175.743 174.700 0.198 0.000 1.208 143 T CA -0.366 61.913 62.100 0.298 0.000 1.016 143 T CB 1.458 70.650 68.868 0.540 0.000 1.192 143 T HN 0.265 nan 8.240 nan 0.000 0.491 144 T N 2.968 117.624 114.554 0.171 0.000 2.699 144 T HA -0.117 4.233 4.350 -0.001 0.000 0.268 144 T C 2.073 176.754 174.700 -0.032 0.000 1.036 144 T CA 1.249 63.387 62.100 0.063 0.000 1.147 144 T CB -0.139 68.756 68.868 0.046 0.000 0.862 144 T HN 0.460 nan 8.240 nan 0.000 0.446 145 I N 1.751 122.238 120.570 -0.138 0.000 2.202 145 I HA -0.119 4.051 4.170 -0.001 0.000 0.242 145 I C 2.258 178.189 176.117 -0.310 0.000 1.091 145 I CA 1.275 62.312 61.300 -0.438 0.000 1.368 145 I CB -1.207 36.037 38.000 -1.261 0.000 1.058 145 I HN 0.250 nan 8.210 nan 0.000 0.410 146 D N 0.889 121.243 120.400 -0.076 0.000 2.123 146 D HA -0.236 4.403 4.640 -0.001 0.000 0.196 146 D C 2.110 178.444 176.300 0.056 0.000 0.992 146 D CA 1.387 55.444 54.000 0.095 0.000 0.833 146 D CB 0.022 40.977 40.800 0.259 0.000 0.954 146 D HN 0.191 nan 8.370 nan 0.000 0.455 147 K N 0.951 121.383 120.400 0.053 0.000 2.057 147 K HA -0.125 4.194 4.320 -0.001 0.000 0.207 147 K C 2.034 178.669 176.600 0.059 0.000 1.049 147 K CA 0.598 56.919 56.287 0.056 0.000 0.931 147 K CB -0.544 31.985 32.500 0.048 0.000 0.714 147 K HN 0.047 nan 8.250 nan 0.000 0.440 148 L N 0.445 121.679 121.223 0.019 0.000 2.093 148 L HA 0.025 4.365 4.340 -0.001 0.000 0.208 148 L C 1.877 178.795 176.870 0.080 0.000 1.085 148 L CA 1.458 56.330 54.840 0.053 0.000 0.755 148 L CB -0.345 41.711 42.059 -0.005 0.000 0.904 148 L HN 0.253 nan 8.230 nan 0.000 0.435 149 L N -0.960 120.265 121.223 0.003 0.000 2.046 149 L HA -0.253 4.087 4.340 -0.001 0.000 0.208 149 L C 2.647 179.529 176.870 0.019 0.000 1.077 149 L CA 1.502 56.335 54.840 -0.012 0.000 0.747 149 L CB -0.491 41.548 42.059 -0.033 0.000 0.896 149 L HN 0.395 nan 8.230 nan 0.000 0.432 150 Q N -1.176 118.655 119.800 0.050 0.000 2.050 150 Q HA -0.277 4.062 4.340 -0.001 0.000 0.202 150 Q C 2.135 178.175 176.000 0.068 0.000 0.980 150 Q CA 1.873 57.708 55.803 0.053 0.000 0.840 150 Q CB -0.257 28.523 28.738 0.070 0.000 0.898 150 Q HN 0.494 nan 8.270 nan 0.000 0.424 151 H N 0.807 119.896 119.070 0.032 0.000 2.387 151 H HA -0.112 4.443 4.556 -0.001 0.000 0.299 151 H C 1.807 177.184 175.328 0.081 0.000 1.090 151 H CA 1.589 57.668 56.048 0.052 0.000 1.332 151 H CB 0.274 30.069 29.762 0.054 0.000 1.386 151 H HN 0.164 nan 8.280 nan 0.000 0.516 152 E N 0.231 120.468 120.200 0.062 0.000 2.031 152 E HA -0.217 4.132 4.350 -0.001 0.000 0.193 152 E C 2.243 178.803 176.600 -0.067 0.000 0.994 152 E CA 1.170 57.609 56.400 0.065 0.000 0.800 152 E CB -0.397 29.335 29.700 0.054 0.000 0.752 152 E HN 0.494 nan 8.360 nan 0.000 0.447 153 Q N 1.537 121.280 119.800 -0.095 0.000 2.061 153 Q HA -0.150 4.190 4.340 -0.001 0.000 0.204 153 Q C 1.856 177.812 176.000 -0.074 0.000 0.984 153 Q CA 1.841 57.580 55.803 -0.107 0.000 0.846 153 Q CB -0.155 28.541 28.738 -0.070 0.000 0.902 153 Q HN 0.169 nan 8.270 nan 0.000 0.421 154 K N -0.070 120.286 120.400 -0.074 0.000 2.209 154 K HA -0.132 4.187 4.320 -0.001 0.000 0.204 154 K C 1.916 178.466 176.600 -0.083 0.000 1.048 154 K CA 1.141 57.385 56.287 -0.072 0.000 0.940 154 K CB 0.034 32.493 32.500 -0.068 0.000 0.729 154 K HN 0.249 nan 8.250 nan 0.000 0.451 155 E N 0.739 120.876 120.200 -0.105 0.000 2.046 155 E HA -0.108 4.241 4.350 -0.001 0.000 0.190 155 E C 2.147 178.803 176.600 0.093 0.000 0.982 155 E CA 0.997 57.384 56.400 -0.022 0.000 0.800 155 E CB -0.169 29.564 29.700 0.054 0.000 0.756 155 E HN 0.277 nan 8.360 nan 0.000 0.449 156 A N 2.113 125.025 122.820 0.153 0.000 1.883 156 A HA -0.218 4.102 4.320 -0.001 0.000 0.217 156 A C 1.869 179.473 177.584 0.032 0.000 1.186 156 A CA 1.923 54.035 52.037 0.125 0.000 0.624 156 A CB -0.479 18.474 19.000 -0.078 0.000 0.822 156 A HN 0.088 nan 8.150 nan 0.000 0.444 157 D N -0.090 120.307 120.400 -0.004 0.000 2.092 157 D HA -0.137 4.503 4.640 -0.001 0.000 0.193 157 D C 1.862 178.159 176.300 -0.005 0.000 0.994 157 D CA 1.517 55.511 54.000 -0.010 0.000 0.828 157 D CB -0.356 40.433 40.800 -0.019 0.000 0.963 157 D HN 0.497 nan 8.370 nan 0.000 0.450 158 K N 0.002 120.399 120.400 -0.006 0.000 2.280 158 K HA -0.087 4.233 4.320 -0.001 0.000 0.202 158 K C 2.207 178.809 176.600 0.003 0.000 1.047 158 K CA 0.430 56.713 56.287 -0.007 0.000 0.942 158 K CB -0.154 32.341 32.500 -0.009 0.000 0.739 158 K HN 0.190 nan 8.250 nan 0.000 0.457 159 c N 0.690 119.299 118.600 0.016 0.000 2.492 159 c HA 0.091 4.661 4.570 -0.001 0.000 0.279 159 c C 2.266 176.394 174.090 0.063 0.000 1.335 159 c CA 0.065 56.422 56.329 0.047 0.000 1.734 159 c CB -0.680 41.807 42.510 -0.038 0.000 2.027 159 c HN 0.387 nan 8.230 nan 0.000 0.496 160 L N 0.559 121.799 121.223 0.028 0.000 2.291 160 L HA -0.030 4.309 4.340 -0.001 0.000 0.214 160 L C 2.613 179.487 176.870 0.007 0.000 1.120 160 L CA 1.148 56.003 54.840 0.025 0.000 0.799 160 L CB -0.521 41.547 42.059 0.014 0.000 0.925 160 L HN 0.384 nan 8.230 nan 0.000 0.446 161 K N -0.575 119.819 120.400 -0.010 0.000 2.076 161 K HA -0.044 4.276 4.320 -0.001 0.000 0.204 161 K C 2.069 178.631 176.600 -0.063 0.000 1.051 161 K CA 1.488 57.757 56.287 -0.029 0.000 0.949 161 K CB -0.128 32.356 32.500 -0.027 0.000 0.726 161 K HN 0.196 nan 8.250 nan 0.000 0.443 162 T N 0.294 114.786 114.554 -0.104 0.000 2.770 162 T HA -0.037 4.313 4.350 -0.001 0.000 0.258 162 T C 0.577 175.057 174.700 -0.367 0.000 1.039 162 T CA 0.833 62.779 62.100 -0.255 0.000 1.143 162 T CB -0.087 68.559 68.868 -0.369 0.000 0.866 162 T HN 0.199 nan 8.240 nan 0.000 0.428 163 H N 2.853 121.908 119.070 -0.026 0.000 2.787 163 H HA 0.316 4.872 4.556 -0.001 0.000 0.275 163 H C -0.000 175.319 175.328 -0.015 0.000 1.183 163 H CA -0.138 55.897 56.048 -0.022 0.000 1.290 163 H CB -0.150 29.593 29.762 -0.032 0.000 1.438 163 H HN 0.256 nan 8.280 nan 0.000 0.487 164 T N 0.360 114.945 114.554 0.052 0.000 2.753 164 T HA 0.222 4.571 4.350 -0.001 0.000 0.297 164 T C 0.335 175.061 174.700 0.044 0.000 0.981 164 T CA -0.813 61.309 62.100 0.036 0.000 0.956 164 T CB 1.268 70.141 68.868 0.008 0.000 0.936 164 T HN 0.322 nan 8.240 nan 0.000 0.463 165 D N 0.715 121.143 120.400 0.046 0.000 2.461 165 D HA 0.070 4.710 4.640 -0.001 0.000 0.266 165 D C 0.256 176.573 176.300 0.029 0.000 1.085 165 D CA -0.021 54.003 54.000 0.039 0.000 0.887 165 D CB 0.008 40.834 40.800 0.043 0.000 1.309 165 D HN 0.600 nan 8.370 nan 0.000 0.498 166 D N 2.147 122.564 120.400 0.028 0.000 2.383 166 D HA 0.001 4.641 4.640 -0.001 0.000 0.275 166 D C -0.075 176.237 176.300 0.019 0.000 1.344 166 D CA 0.620 54.635 54.000 0.024 0.000 0.984 166 D CB 0.343 41.157 40.800 0.024 0.000 1.104 166 D HN -0.068 nan 8.370 nan 0.000 0.524 167 T N 0.000 114.564 114.554 0.017 0.000 3.816 167 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 167 T CA 0.000 62.108 62.100 0.014 0.000 1.349 167 T CB 0.000 68.876 68.868 0.013 0.000 0.612 167 T HN 0.000 nan 8.240 nan 0.000 0.658