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 2nnn_1_I DATA FIRST_RESID 8 DATA SEQUENCE RLDDQIGFIL RQANQRYAAL FANGIGNGLT PTQWAALVRL GETGPCPQNQ DATA SEQUENCE LGRLTAXDAA TIKGVVERLD KRGLIQRSAD PDDGRRLLVS LSPAGRAELE DATA SEQUENCE AGLAAAREIN RQALAPLSLQ EQETLRGLLA RLI 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.317 176.300 0.029 0.000 0.893 8 R CA 0.000 56.116 56.100 0.026 0.000 0.921 8 R CB 0.000 30.319 30.300 0.031 0.000 0.687 9 L N 0.403 121.626 121.223 0.001 0.000 2.093 9 L HA 0.093 4.433 4.340 -0.001 0.000 0.208 9 L C 1.403 178.336 176.870 0.105 0.000 1.085 9 L CA 2.950 57.770 54.840 -0.033 0.000 0.755 9 L CB -0.372 41.581 42.059 -0.177 0.000 0.904 9 L HN 0.864 nan 8.230 nan 0.000 0.435 10 D N -0.392 120.107 120.400 0.165 0.000 2.378 10 D HA -0.106 4.534 4.640 -0.001 0.000 0.222 10 D C 0.929 177.367 176.300 0.231 0.000 0.980 10 D CA 0.919 55.124 54.000 0.342 0.000 0.907 10 D CB 0.007 40.947 40.800 0.232 0.000 0.899 10 D HN 0.436 nan 8.370 nan 0.000 0.527 11 D N -0.165 120.328 120.400 0.155 0.000 2.440 11 D HA 0.023 4.662 4.640 -0.001 0.000 0.216 11 D C 0.007 176.365 176.300 0.097 0.000 1.150 11 D CA 0.004 54.063 54.000 0.099 0.000 0.832 11 D CB 0.450 41.287 40.800 0.060 0.000 0.992 11 D HN 0.169 nan 8.370 nan 0.000 0.502 12 Q N 0.985 120.870 119.800 0.142 0.000 2.304 12 Q HA 0.095 4.435 4.340 -0.001 0.000 0.260 12 Q C 1.249 177.322 176.000 0.121 0.000 0.965 12 Q CA -0.252 55.622 55.803 0.117 0.000 0.898 12 Q CB 2.271 31.078 28.738 0.116 0.000 1.196 12 Q HN 0.115 nan 8.270 nan 0.000 0.402 13 I N 2.938 123.551 120.570 0.072 0.000 2.286 13 I HA -0.166 4.003 4.170 -0.001 0.000 0.248 13 I C 1.809 177.959 176.117 0.054 0.000 1.115 13 I CA 1.839 63.167 61.300 0.047 0.000 1.392 13 I CB -0.494 37.523 38.000 0.027 0.000 1.065 13 I HN 0.829 nan 8.210 nan 0.000 0.418 14 G N 0.045 108.891 108.800 0.077 0.000 2.514 14 G HA2 -0.364 3.595 3.960 -0.001 0.000 0.217 14 G HA3 -0.364 3.595 3.960 -0.001 0.000 0.217 14 G C 1.686 176.668 174.900 0.137 0.000 1.198 14 G CA 1.026 46.178 45.100 0.087 0.000 0.780 14 G HN 0.433 nan 8.290 nan 0.000 0.565 15 F N 1.633 121.585 119.950 0.003 0.000 2.161 15 F HA -0.024 4.503 4.527 0.000 0.000 0.300 15 F C 2.467 178.272 175.800 0.007 0.000 1.089 15 F CA 0.918 58.921 58.000 0.005 0.000 1.282 15 F CB -0.327 38.676 39.000 0.005 0.000 1.010 15 F HN 0.138 nan 8.300 nan 0.000 0.485 16 I N -0.392 120.102 120.570 -0.127 0.000 2.202 16 I HA -0.325 3.844 4.170 -0.001 0.000 0.242 16 I C 2.477 178.515 176.117 -0.131 0.000 1.091 16 I CA 1.180 62.359 61.300 -0.203 0.000 1.368 16 I CB -0.614 37.334 38.000 -0.087 0.000 1.058 16 I HN 0.127 nan 8.210 nan 0.000 0.410 17 L N 0.341 121.532 121.223 -0.054 0.000 2.012 17 L HA -0.252 4.088 4.340 -0.001 0.000 0.210 17 L C 2.822 179.673 176.870 -0.032 0.000 1.073 17 L CA 1.514 56.334 54.840 -0.033 0.000 0.748 17 L CB -0.551 41.503 42.059 -0.008 0.000 0.891 17 L HN 0.242 nan 8.230 nan 0.000 0.431 18 R N -0.085 120.406 120.500 -0.016 0.000 2.081 18 R HA -0.205 4.135 4.340 -0.001 0.000 0.235 18 R C 2.280 178.561 176.300 -0.031 0.000 1.131 18 R CA 1.669 57.773 56.100 0.007 0.000 0.960 18 R CB -0.104 30.244 30.300 0.079 0.000 0.856 18 R HN 0.430 nan 8.270 nan 0.000 0.436 19 Q N -0.390 119.335 119.800 -0.126 0.000 2.079 19 Q HA -0.067 4.273 4.340 -0.001 0.000 0.200 19 Q C 2.183 178.138 176.000 -0.075 0.000 0.974 19 Q CA 1.499 57.217 55.803 -0.143 0.000 0.840 19 Q CB -0.083 28.467 28.738 -0.313 0.000 0.898 19 Q HN 0.455 nan 8.270 nan 0.000 0.430 20 A N 1.291 124.067 122.820 -0.073 0.000 1.933 20 A HA -0.227 4.092 4.320 -0.001 0.000 0.218 20 A C 1.800 179.402 177.584 0.029 0.000 1.175 20 A CA 1.505 53.529 52.037 -0.021 0.000 0.628 20 A CB -0.720 18.262 19.000 -0.031 0.000 0.814 20 A HN 0.399 nan 8.150 nan 0.000 0.444 21 N N -0.932 117.777 118.700 0.015 0.000 2.244 21 N HA -0.164 4.576 4.740 -0.001 0.000 0.183 21 N C 1.921 177.481 175.510 0.084 0.000 1.016 21 N CA 1.194 54.272 53.050 0.047 0.000 0.866 21 N CB -0.062 38.434 38.487 0.015 0.000 0.980 21 N HN 0.655 nan 8.380 nan 0.000 0.430 22 Q N 0.182 120.010 119.800 0.047 0.000 2.172 22 Q HA -0.083 4.257 4.340 -0.001 0.000 0.200 22 Q C 2.073 178.102 176.000 0.049 0.000 0.964 22 Q CA 0.735 56.565 55.803 0.044 0.000 0.855 22 Q CB 0.041 28.793 28.738 0.024 0.000 0.918 22 Q HN 0.277 nan 8.270 nan 0.000 0.444 23 R N -0.290 120.239 120.500 0.049 0.000 2.075 23 R HA -0.186 4.154 4.340 -0.001 0.000 0.232 23 R C 2.012 178.355 176.300 0.070 0.000 1.126 23 R CA 1.160 57.286 56.100 0.044 0.000 0.963 23 R CB -0.242 30.079 30.300 0.035 0.000 0.858 23 R HN 0.247 nan 8.270 nan 0.000 0.435 24 Y N 0.722 121.029 120.300 0.012 0.000 2.145 24 Y HA -0.167 4.382 4.550 -0.001 0.000 0.286 24 Y C 2.165 178.103 175.900 0.063 0.000 1.145 24 Y CA 1.757 59.879 58.100 0.036 0.000 1.148 24 Y CB -0.428 38.045 38.460 0.022 0.000 0.981 24 Y HN 0.219 nan 8.280 nan 0.000 0.507 25 A N 0.269 123.165 122.820 0.127 0.000 1.940 25 A HA -0.180 4.140 4.320 -0.001 0.000 0.219 25 A C 2.392 179.987 177.584 0.018 0.000 1.176 25 A CA 2.010 54.086 52.037 0.064 0.000 0.631 25 A CB -1.460 17.582 19.000 0.070 0.000 0.814 25 A HN 0.599 nan 8.150 nan 0.000 0.446 26 A N -0.248 122.571 122.820 -0.001 0.000 1.855 26 A HA 0.005 4.325 4.320 -0.001 0.000 0.215 26 A C 2.176 179.724 177.584 -0.060 0.000 1.191 26 A CA 1.412 53.438 52.037 -0.018 0.000 0.613 26 A CB -0.650 18.342 19.000 -0.012 0.000 0.829 26 A HN 0.458 nan 8.150 nan 0.000 0.442 27 L N -2.077 119.081 121.223 -0.107 0.000 2.012 27 L HA -0.195 4.145 4.340 -0.001 0.000 0.210 27 L C 2.515 179.255 176.870 -0.217 0.000 1.073 27 L CA 1.849 56.590 54.840 -0.165 0.000 0.748 27 L CB -0.615 41.326 42.059 -0.196 0.000 0.891 27 L HN 0.491 nan 8.230 nan 0.000 0.431 28 F N 0.738 120.420 119.950 -0.445 0.000 2.095 28 F HA -0.265 4.262 4.527 -0.000 0.000 0.298 28 F C 2.499 178.157 175.800 -0.237 0.000 1.104 28 F CA 1.423 59.178 58.000 -0.408 0.000 1.232 28 F CB -0.322 38.409 39.000 -0.448 0.000 0.987 28 F HN 0.008 nan 8.300 nan 0.000 0.475 29 A N 0.300 123.166 122.820 0.076 0.000 1.940 29 A HA -0.256 4.063 4.320 -0.001 0.000 0.219 29 A C 1.861 179.389 177.584 -0.093 0.000 1.176 29 A CA 2.148 54.199 52.037 0.024 0.000 0.631 29 A CB -0.913 18.113 19.000 0.043 0.000 0.814 29 A HN 0.533 nan 8.150 nan 0.000 0.446 30 N N -0.638 117.993 118.700 -0.116 0.000 2.446 30 N HA 0.049 4.789 4.740 -0.001 0.000 0.179 30 N C 1.425 176.828 175.510 -0.177 0.000 1.054 30 N CA 1.156 54.132 53.050 -0.124 0.000 0.905 30 N CB -0.102 38.326 38.487 -0.098 0.000 0.973 30 N HN 0.483 nan 8.380 nan 0.000 0.448 31 G N -0.786 107.851 108.800 -0.272 0.000 2.833 31 G HA2 0.045 4.004 3.960 -0.001 0.000 0.214 31 G HA3 0.045 4.004 3.960 -0.001 0.000 0.214 31 G C 1.268 175.910 174.900 -0.431 0.000 1.075 31 G CA -0.154 44.757 45.100 -0.314 0.000 0.799 31 G HN 0.137 nan 8.290 nan 0.000 0.541 32 I N 1.012 121.220 120.570 -0.604 0.000 2.406 32 I HA 0.222 4.391 4.170 -0.001 0.000 0.249 32 I C 2.306 178.160 176.117 -0.439 0.000 1.122 32 I CA 1.669 62.517 61.300 -0.754 0.000 1.431 32 I CB 0.084 37.317 38.000 -1.277 0.000 1.087 32 I HN 0.312 nan 8.210 nan 0.000 0.424 33 G N 0.599 109.222 108.800 -0.294 0.000 2.347 33 G HA2 -0.445 3.515 3.960 -0.001 0.000 0.247 33 G HA3 -0.445 3.515 3.960 -0.001 0.000 0.247 33 G C 0.964 175.791 174.900 -0.122 0.000 1.037 33 G CA 0.814 45.807 45.100 -0.179 0.000 0.622 33 G HN 0.571 nan 8.290 nan 0.000 0.521 34 N N 0.852 119.474 118.700 -0.130 0.000 2.412 34 N HA 0.399 5.139 4.740 -0.001 0.000 0.184 34 N C 1.783 177.295 175.510 0.003 0.000 1.101 34 N CA 1.478 54.504 53.050 -0.040 0.000 0.881 34 N CB -0.151 38.339 38.487 0.005 0.000 0.969 34 N HN 1.797 nan 8.380 nan 0.000 0.459 35 G N -0.519 108.275 108.800 -0.010 0.000 2.176 35 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.253 35 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.253 35 G C -0.361 174.594 174.900 0.092 0.000 0.979 35 G CA 0.286 45.405 45.100 0.031 0.000 0.641 35 G HN 0.325 nan 8.290 nan 0.000 0.530 36 L N 2.056 123.366 121.223 0.146 0.000 2.350 36 L HA 0.532 4.872 4.340 -0.001 0.000 0.275 36 L C 1.562 178.643 176.870 0.353 0.000 1.099 36 L CA -0.290 54.693 54.840 0.238 0.000 0.808 36 L CB 1.123 43.374 42.059 0.320 0.000 1.149 36 L HN 0.365 nan 8.230 nan 0.000 0.442 37 T N -0.703 113.989 114.554 0.230 0.000 2.802 37 T HA 0.126 4.476 4.350 -0.001 0.000 0.305 37 T C -1.857 172.814 174.700 -0.049 0.000 1.053 37 T CA -1.346 60.831 62.100 0.129 0.000 1.058 37 T CB 0.713 69.611 68.868 0.049 0.000 0.988 37 T HN 0.376 nan 8.240 nan 0.000 0.539 38 P HA -0.086 nan 4.420 nan 0.000 0.218 38 P C 1.681 178.871 177.300 -0.185 0.000 1.148 38 P CA 1.405 64.001 63.100 -0.841 0.000 0.822 38 P CB -0.271 31.032 31.700 -0.661 0.000 0.784 39 T N -3.926 110.581 114.554 -0.079 0.000 2.978 39 T HA -0.032 4.318 4.350 -0.001 0.000 0.262 39 T C 1.849 176.571 174.700 0.036 0.000 1.063 39 T CA 0.585 62.678 62.100 -0.012 0.000 1.140 39 T CB -0.808 68.050 68.868 -0.017 0.000 0.886 39 T HN 0.160 nan 8.240 nan 0.000 0.470 40 Q N -0.368 119.478 119.800 0.076 0.000 2.119 40 Q HA -0.030 4.309 4.340 -0.001 0.000 0.201 40 Q C 1.979 178.085 176.000 0.178 0.000 0.972 40 Q CA 1.197 57.068 55.803 0.113 0.000 0.847 40 Q CB -0.195 28.626 28.738 0.138 0.000 0.903 40 Q HN 0.718 nan 8.270 nan 0.000 0.433 41 W N 0.855 122.198 121.300 0.071 0.000 2.381 41 W HA -0.113 4.547 4.660 -0.001 0.000 0.301 41 W C 1.938 178.505 176.519 0.080 0.000 1.205 41 W CA 1.447 58.873 57.345 0.135 0.000 1.285 41 W CB -0.077 29.583 29.460 0.334 0.000 1.133 41 W HN 0.143 nan 8.180 nan 0.000 0.521 42 A N 1.184 124.020 122.820 0.027 0.000 1.902 42 A HA -0.107 4.213 4.320 -0.001 0.000 0.217 42 A C 2.158 179.661 177.584 -0.134 0.000 1.181 42 A CA 2.650 54.639 52.037 -0.080 0.000 0.623 42 A CB -1.299 17.701 19.000 -0.001 0.000 0.818 42 A HN 0.323 nan 8.150 nan 0.000 0.443 43 A N -0.676 122.093 122.820 -0.084 0.000 1.898 43 A HA -0.016 4.303 4.320 -0.001 0.000 0.216 43 A C 2.145 179.650 177.584 -0.131 0.000 1.181 43 A CA 1.630 53.618 52.037 -0.082 0.000 0.620 43 A CB -0.632 18.345 19.000 -0.039 0.000 0.819 43 A HN 0.550 nan 8.150 nan 0.000 0.442 44 L N -0.213 120.906 121.223 -0.174 0.000 2.012 44 L HA -0.149 4.190 4.340 -0.001 0.000 0.210 44 L C 2.489 179.150 176.870 -0.348 0.000 1.073 44 L CA 1.778 56.476 54.840 -0.236 0.000 0.748 44 L CB -0.347 41.566 42.059 -0.243 0.000 0.891 44 L HN 0.189 nan 8.230 nan 0.000 0.431 45 V N -0.539 119.057 119.914 -0.531 0.000 2.261 45 V HA -0.317 3.802 4.120 -0.001 0.000 0.246 45 V C 2.746 178.701 176.094 -0.232 0.000 1.047 45 V CA 2.037 64.062 62.300 -0.458 0.000 1.015 45 V CB -0.646 30.869 31.823 -0.513 0.000 0.642 45 V HN 0.461 nan 8.190 nan 0.000 0.446 46 R N 0.190 120.583 120.500 -0.179 0.000 2.083 46 R HA -0.134 4.206 4.340 -0.001 0.000 0.237 46 R C 2.072 178.317 176.300 -0.093 0.000 1.137 46 R CA 1.802 57.837 56.100 -0.108 0.000 0.951 46 R CB -0.829 29.422 30.300 -0.082 0.000 0.851 46 R HN 0.500 nan 8.270 nan 0.000 0.434 47 L N -0.815 120.348 121.223 -0.100 0.000 2.131 47 L HA -0.050 4.290 4.340 -0.001 0.000 0.210 47 L C 2.338 179.164 176.870 -0.074 0.000 1.092 47 L CA 1.332 56.126 54.840 -0.076 0.000 0.759 47 L CB -0.768 41.248 42.059 -0.071 0.000 0.903 47 L HN 0.480 nan 8.230 nan 0.000 0.435 48 G N 0.361 109.102 108.800 -0.099 0.000 2.432 48 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.219 48 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.219 48 G C 1.373 176.237 174.900 -0.060 0.000 1.135 48 G CA 0.828 45.879 45.100 -0.083 0.000 0.767 48 G HN 0.597 nan 8.290 nan 0.000 0.550 49 E N 0.055 120.219 120.200 -0.061 0.000 2.250 49 E HA -0.033 4.317 4.350 -0.001 0.000 0.192 49 E C 2.337 178.917 176.600 -0.034 0.000 0.986 49 E CA 1.317 57.692 56.400 -0.042 0.000 0.849 49 E CB -0.264 29.412 29.700 -0.040 0.000 0.797 49 E HN 0.516 nan 8.360 nan 0.000 0.482 50 T N -2.033 112.499 114.554 -0.037 0.000 3.015 50 T HA 0.374 4.723 4.350 -0.001 0.000 0.250 50 T C 1.251 175.935 174.700 -0.026 0.000 1.057 50 T CA 0.154 62.236 62.100 -0.029 0.000 1.066 50 T CB 0.249 69.099 68.868 -0.031 0.000 0.959 50 T HN 0.358 nan 8.240 nan 0.000 0.488 51 G N 2.468 111.250 108.800 -0.029 0.000 2.601 51 G HA2 -0.130 3.830 3.960 -0.001 0.000 0.252 51 G HA3 -0.130 3.830 3.960 -0.001 0.000 0.252 51 G C -2.745 172.141 174.900 -0.023 0.000 1.294 51 G CA -0.622 44.464 45.100 -0.024 0.000 0.912 51 G HN 0.524 nan 8.290 nan 0.000 0.574 52 P HA 0.415 nan 4.420 nan 0.000 0.263 52 P C -0.183 177.108 177.300 -0.016 0.000 1.195 52 P CA 0.192 63.282 63.100 -0.016 0.000 0.762 52 P CB 0.913 32.605 31.700 -0.012 0.000 0.799 53 C N 5.842 125.132 119.300 -0.017 0.000 2.686 53 C HA 0.498 4.958 4.460 -0.001 0.000 0.318 53 C C -2.672 172.309 174.990 -0.014 0.000 1.160 53 C CA -2.312 56.696 59.018 -0.017 0.000 1.396 53 C CB 1.495 29.223 27.740 -0.021 0.000 1.924 53 C HN 0.453 nan 8.230 nan 0.000 0.471 54 P HA 0.044 nan 4.420 nan 0.000 0.262 54 P C 0.405 177.699 177.300 -0.011 0.000 1.182 54 P CA 0.678 63.772 63.100 -0.010 0.000 0.761 54 P CB 0.464 32.159 31.700 -0.009 0.000 0.795 55 Q N 3.728 123.522 119.800 -0.010 0.000 2.077 55 Q HA -0.305 4.035 4.340 -0.001 0.000 0.206 55 Q C 1.158 177.152 176.000 -0.010 0.000 0.989 55 Q CA 2.008 57.805 55.803 -0.010 0.000 0.853 55 Q CB -0.237 28.496 28.738 -0.007 0.000 0.907 55 Q HN 0.355 nan 8.270 nan 0.000 0.418 56 N N 0.132 118.827 118.700 -0.009 0.000 2.270 56 N HA -0.156 4.584 4.740 -0.001 0.000 0.181 56 N C 1.507 177.011 175.510 -0.010 0.000 1.016 56 N CA 1.216 54.260 53.050 -0.009 0.000 0.870 56 N CB -0.250 38.233 38.487 -0.007 0.000 0.979 56 N HN 0.419 nan 8.380 nan 0.000 0.431 57 Q N 0.266 120.059 119.800 -0.011 0.000 2.084 57 Q HA -0.096 4.244 4.340 -0.001 0.000 0.202 57 Q C 1.932 177.923 176.000 -0.016 0.000 0.978 57 Q CA 0.901 56.696 55.803 -0.013 0.000 0.844 57 Q CB -0.095 28.635 28.738 -0.012 0.000 0.898 57 Q HN 0.238 nan 8.270 nan 0.000 0.426 58 L N 0.407 121.619 121.223 -0.017 0.000 2.079 58 L HA -0.052 4.288 4.340 -0.001 0.000 0.210 58 L C 2.037 178.894 176.870 -0.021 0.000 1.081 58 L CA 2.425 57.252 54.840 -0.022 0.000 0.752 58 L CB -1.021 41.024 42.059 -0.024 0.000 0.896 58 L HN 0.270 nan 8.230 nan 0.000 0.433 59 G N -0.582 108.208 108.800 -0.017 0.000 2.459 59 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.217 59 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.217 59 G C 1.713 176.604 174.900 -0.015 0.000 1.183 59 G CA 0.807 45.898 45.100 -0.015 0.000 0.776 59 G HN 0.434 nan 8.290 nan 0.000 0.552 60 R N -0.230 120.262 120.500 -0.014 0.000 2.193 60 R HA 0.115 4.454 4.340 -0.001 0.000 0.229 60 R C 2.327 178.617 176.300 -0.016 0.000 1.110 60 R CA 0.511 56.603 56.100 -0.014 0.000 0.988 60 R CB -0.283 30.010 30.300 -0.012 0.000 0.871 60 R HN 0.347 nan 8.270 nan 0.000 0.458 61 L N -0.006 121.205 121.223 -0.019 0.000 2.509 61 L HA 0.018 4.357 4.340 -0.001 0.000 0.222 61 L C 1.271 178.126 176.870 -0.025 0.000 1.123 61 L CA 0.795 55.622 54.840 -0.021 0.000 0.856 61 L CB 0.239 42.283 42.059 -0.024 0.000 0.985 61 L HN 0.204 nan 8.230 nan 0.000 0.456 62 T N -3.340 111.199 114.554 -0.024 0.000 3.393 62 T HA 0.642 4.991 4.350 -0.001 0.000 0.298 62 T C 0.544 175.230 174.700 -0.023 0.000 1.004 62 T CA 0.114 62.198 62.100 -0.027 0.000 0.956 62 T CB 0.363 69.213 68.868 -0.031 0.000 1.182 62 T HN 0.214 nan 8.240 nan 0.000 0.497 66 A N 0.507 123.324 122.820 -0.004 0.000 1.917 66 A HA -0.029 4.290 4.320 -0.001 0.000 0.219 66 A C 1.911 179.494 177.584 -0.002 0.000 1.182 66 A CA 2.976 55.011 52.037 -0.004 0.000 0.633 66 A CB -0.560 18.438 19.000 -0.003 0.000 0.819 66 A HN 0.587 nan 8.150 nan 0.000 0.448 67 A N -1.168 121.651 122.820 -0.001 0.000 1.872 67 A HA 0.001 4.321 4.320 -0.001 0.000 0.214 67 A C 2.310 179.894 177.584 0.001 0.000 1.187 67 A CA 2.096 54.133 52.037 0.000 0.000 0.614 67 A CB -1.234 17.766 19.000 0.001 0.000 0.826 67 A HN 0.442 nan 8.150 nan 0.000 0.442 68 T N 0.209 114.763 114.554 -0.000 0.000 2.720 68 T HA -0.162 4.187 4.350 -0.001 0.000 0.268 68 T C 1.809 176.509 174.700 -0.000 0.000 1.037 68 T CA 1.650 63.750 62.100 -0.000 0.000 1.144 68 T CB -0.343 68.524 68.868 -0.002 0.000 0.864 68 T HN 0.320 nan 8.240 nan 0.000 0.444 69 I N 1.169 121.738 120.570 -0.003 0.000 2.315 69 I HA -0.030 4.140 4.170 -0.001 0.000 0.248 69 I C 2.344 178.460 176.117 -0.001 0.000 1.117 69 I CA 1.287 62.584 61.300 -0.004 0.000 1.404 69 I CB -0.302 37.693 38.000 -0.008 0.000 1.071 69 I HN 0.076 nan 8.210 nan 0.000 0.419 70 K N 0.242 120.641 120.400 -0.000 0.000 2.063 70 K HA -0.173 4.147 4.320 -0.001 0.000 0.208 70 K C 2.131 178.733 176.600 0.005 0.000 1.048 70 K CA 1.613 57.901 56.287 0.001 0.000 0.928 70 K CB -0.705 31.796 32.500 0.001 0.000 0.713 70 K HN 0.461 nan 8.250 nan 0.000 0.442 71 G N 0.981 109.784 108.800 0.006 0.000 2.446 71 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.217 71 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.217 71 G C 1.520 176.428 174.900 0.013 0.000 1.168 71 G CA 1.308 46.413 45.100 0.009 0.000 0.771 71 G HN 0.354 nan 8.290 nan 0.000 0.551 72 V N -0.793 119.128 119.914 0.012 0.000 2.453 72 V HA -0.061 4.059 4.120 -0.001 0.000 0.247 72 V C 2.655 178.760 176.094 0.017 0.000 1.048 72 V CA 1.834 64.145 62.300 0.019 0.000 1.049 72 V CB -0.538 31.296 31.823 0.018 0.000 0.672 72 V HN 0.137 nan 8.190 nan 0.000 0.457 73 V N 0.567 120.487 119.914 0.009 0.000 2.407 73 V HA -0.240 3.880 4.120 -0.001 0.000 0.248 73 V C 2.734 178.834 176.094 0.010 0.000 1.055 73 V CA 2.557 64.861 62.300 0.006 0.000 1.049 73 V CB -0.694 31.130 31.823 0.000 0.000 0.662 73 V HN 0.654 nan 8.190 nan 0.000 0.455 74 E N -0.234 119.973 120.200 0.011 0.000 2.051 74 E HA -0.236 4.113 4.350 -0.001 0.000 0.192 74 E C 2.431 179.041 176.600 0.017 0.000 0.991 74 E CA 1.330 57.737 56.400 0.012 0.000 0.799 74 E CB -0.069 29.638 29.700 0.011 0.000 0.748 74 E HN 0.414 nan 8.360 nan 0.000 0.449 75 R N -0.399 120.114 120.500 0.021 0.000 2.148 75 R HA -0.072 4.268 4.340 -0.001 0.000 0.227 75 R C 1.935 178.255 176.300 0.033 0.000 1.103 75 R CA 0.484 56.601 56.100 0.028 0.000 0.983 75 R CB -0.060 30.260 30.300 0.034 0.000 0.874 75 R HN 0.114 nan 8.270 nan 0.000 0.451 76 L N 0.423 121.665 121.223 0.031 0.000 2.093 76 L HA -0.126 4.214 4.340 -0.001 0.000 0.208 76 L C 1.662 178.547 176.870 0.025 0.000 1.085 76 L CA 1.764 56.624 54.840 0.033 0.000 0.755 76 L CB -0.715 41.359 42.059 0.025 0.000 0.904 76 L HN 0.118 nan 8.230 nan 0.000 0.435 77 D N -0.308 120.103 120.400 0.019 0.000 2.123 77 D HA -0.208 4.431 4.640 -0.001 0.000 0.200 77 D C 2.087 178.397 176.300 0.017 0.000 0.976 77 D CA 0.881 54.890 54.000 0.015 0.000 0.831 77 D CB 0.024 40.830 40.800 0.011 0.000 0.974 77 D HN 0.087 nan 8.370 nan 0.000 0.469 78 K N -0.052 120.359 120.400 0.019 0.000 2.585 78 K HA -0.064 4.256 4.320 -0.001 0.000 0.194 78 K C 0.938 177.552 176.600 0.023 0.000 1.037 78 K CA 0.571 56.869 56.287 0.019 0.000 0.964 78 K CB 0.113 32.625 32.500 0.019 0.000 0.787 78 K HN 0.094 nan 8.250 nan 0.000 0.488 79 R N -1.595 118.921 120.500 0.026 0.000 2.531 79 R HA 0.079 4.419 4.340 -0.001 0.000 0.316 79 R C 0.548 176.865 176.300 0.028 0.000 0.955 79 R CA 0.524 56.642 56.100 0.031 0.000 1.120 79 R CB 1.164 31.490 30.300 0.042 0.000 1.361 79 R HN 0.306 nan 8.270 nan 0.000 0.534 80 G N 1.730 110.544 108.800 0.023 0.000 2.160 80 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.251 80 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.251 80 G C 0.585 175.497 174.900 0.020 0.000 1.008 80 G CA 0.272 45.383 45.100 0.019 0.000 0.724 80 G HN 0.268 nan 8.290 nan 0.000 0.514 81 L N -0.830 120.407 121.223 0.023 0.000 2.529 81 L HA 0.396 4.735 4.340 -0.001 0.000 0.223 81 L C 1.303 178.179 176.870 0.009 0.000 1.113 81 L CA 0.506 55.359 54.840 0.022 0.000 0.861 81 L CB -0.137 41.944 42.059 0.036 0.000 1.012 81 L HN 0.527 nan 8.230 nan 0.000 0.461 82 I N -2.820 117.754 120.570 0.007 0.000 3.042 82 I HA 0.455 4.625 4.170 -0.001 0.000 0.310 82 I C -0.768 175.349 176.117 0.001 0.000 1.117 82 I CA -0.700 60.600 61.300 -0.000 0.000 1.003 82 I CB 1.856 39.854 38.000 -0.003 0.000 1.228 82 I HN -0.034 nan 8.210 nan 0.000 0.443 83 Q N 2.463 122.261 119.800 -0.003 0.000 2.356 83 Q HA 0.657 4.997 4.340 -0.001 0.000 0.270 83 Q C -1.380 174.618 176.000 -0.004 0.000 1.058 83 Q CA -0.940 54.862 55.803 -0.002 0.000 0.802 83 Q CB 2.496 31.233 28.738 -0.002 0.000 1.303 83 Q HN 0.702 nan 8.270 nan 0.000 0.444 84 R N 1.097 121.596 120.500 -0.002 0.000 2.460 84 R HA 0.623 4.963 4.340 -0.001 0.000 0.303 84 R C -0.781 175.517 176.300 -0.003 0.000 0.968 84 R CA -0.280 55.818 56.100 -0.003 0.000 0.889 84 R CB 1.901 32.200 30.300 -0.002 0.000 1.123 84 R HN 0.938 nan 8.270 nan 0.000 0.455 85 S N 0.634 116.332 115.700 -0.004 0.000 2.570 85 S HA 0.641 5.110 4.470 -0.001 0.000 0.270 85 S C -0.730 173.868 174.600 -0.004 0.000 1.149 85 S CA -1.098 57.100 58.200 -0.003 0.000 0.837 85 S CB 1.702 64.900 63.200 -0.003 0.000 1.124 85 S HN 0.664 nan 8.310 nan 0.000 0.465 86 A N 1.299 124.117 122.820 -0.003 0.000 2.511 86 A HA 0.374 4.694 4.320 -0.001 0.000 0.242 86 A C 0.176 177.757 177.584 -0.004 0.000 1.069 86 A CA -0.026 52.009 52.037 -0.003 0.000 0.763 86 A CB -0.325 18.674 19.000 -0.002 0.000 1.001 86 A HN 0.808 nan 8.150 nan 0.000 0.498 87 D N 3.410 123.808 120.400 -0.004 0.000 2.346 87 D HA 0.151 4.791 4.640 -0.001 0.000 0.260 87 D C -1.242 175.055 176.300 -0.004 0.000 1.252 87 D CA -1.705 52.292 54.000 -0.004 0.000 0.895 87 D CB 1.008 41.805 40.800 -0.005 0.000 1.097 87 D HN 0.236 nan 8.370 nan 0.000 0.489 88 P HA -0.071 nan 4.420 nan 0.000 0.223 88 P C 0.342 177.640 177.300 -0.003 0.000 1.151 88 P CA 0.777 63.876 63.100 -0.003 0.000 0.787 88 P CB 0.545 32.243 31.700 -0.003 0.000 0.788 89 D N -1.001 119.397 120.400 -0.004 0.000 2.346 89 D HA 0.006 4.646 4.640 -0.001 0.000 0.206 89 D C 0.159 176.457 176.300 -0.003 0.000 1.001 89 D CA 0.864 54.862 54.000 -0.004 0.000 0.871 89 D CB 0.283 41.081 40.800 -0.004 0.000 0.943 89 D HN 0.178 nan 8.370 nan 0.000 0.518 90 D N -0.619 119.779 120.400 -0.003 0.000 2.337 90 D HA 0.165 4.805 4.640 -0.001 0.000 0.238 90 D C 1.193 177.492 176.300 -0.003 0.000 1.331 90 D CA -0.495 53.503 54.000 -0.003 0.000 0.967 90 D CB 0.724 41.522 40.800 -0.004 0.000 1.382 90 D HN -0.022 nan 8.370 nan 0.000 0.549 91 G N 2.099 110.897 108.800 -0.003 0.000 2.501 91 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.220 91 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.220 91 G C 1.377 176.276 174.900 -0.002 0.000 1.114 91 G CA 0.271 45.370 45.100 -0.002 0.000 0.757 91 G HN 0.447 nan 8.290 nan 0.000 0.559 92 R N -0.263 120.235 120.500 -0.002 0.000 2.293 92 R HA 0.058 4.398 4.340 -0.001 0.000 0.219 92 R C 0.695 176.993 176.300 -0.003 0.000 1.091 92 R CA 0.303 56.402 56.100 -0.002 0.000 1.004 92 R CB 0.021 30.319 30.300 -0.002 0.000 0.865 92 R HN 0.266 nan 8.270 nan 0.000 0.469 93 R N -0.343 120.155 120.500 -0.003 0.000 2.787 93 R HA 0.342 4.682 4.340 -0.001 0.000 0.271 93 R C -1.310 174.987 176.300 -0.004 0.000 0.993 93 R CA -0.963 55.135 56.100 -0.004 0.000 0.993 93 R CB 1.382 31.679 30.300 -0.004 0.000 1.155 93 R HN -0.090 nan 8.270 nan 0.000 0.486 94 L N 2.015 123.235 121.223 -0.004 0.000 2.325 94 L HA 0.479 4.818 4.340 -0.001 0.000 0.278 94 L C -1.321 175.546 176.870 -0.006 0.000 1.023 94 L CA -0.761 54.077 54.840 -0.004 0.000 0.811 94 L CB 1.632 43.689 42.059 -0.004 0.000 1.249 94 L HN 0.372 nan 8.230 nan 0.000 0.431 95 L N 4.115 125.334 121.223 -0.006 0.000 2.341 95 L HA 0.601 4.940 4.340 -0.001 0.000 0.278 95 L C -0.702 176.163 176.870 -0.009 0.000 1.005 95 L CA -0.362 54.474 54.840 -0.008 0.000 0.818 95 L CB 2.062 44.117 42.059 -0.008 0.000 1.259 95 L HN 0.273 nan 8.230 nan 0.000 0.418 96 V N 3.111 123.019 119.914 -0.011 0.000 2.427 96 V HA 0.795 4.914 4.120 -0.001 0.000 0.286 96 V C 0.040 176.125 176.094 -0.016 0.000 1.034 96 V CA -0.400 61.892 62.300 -0.013 0.000 0.893 96 V CB 1.385 33.199 31.823 -0.014 0.000 0.982 96 V HN 0.915 nan 8.190 nan 0.000 0.452 97 S N 4.385 120.076 115.700 -0.015 0.000 2.697 97 S HA 0.787 5.256 4.470 -0.001 0.000 0.289 97 S C -1.040 173.548 174.600 -0.019 0.000 1.149 97 S CA -0.912 57.277 58.200 -0.018 0.000 0.850 97 S CB 1.630 64.822 63.200 -0.015 0.000 1.151 97 S HN 0.309 nan 8.310 nan 0.000 0.491 98 L N 2.248 123.457 121.223 -0.022 0.000 2.380 98 L HA 0.455 4.795 4.340 -0.001 0.000 0.273 98 L C 0.778 177.641 176.870 -0.011 0.000 1.138 98 L CA 0.511 55.338 54.840 -0.021 0.000 0.832 98 L CB 0.829 42.870 42.059 -0.030 0.000 1.124 98 L HN 0.875 nan 8.230 nan 0.000 0.454 99 S N 5.216 120.913 115.700 -0.005 0.000 2.580 99 S HA 0.106 4.576 4.470 -0.001 0.000 0.266 99 S C -1.431 173.170 174.600 0.001 0.000 1.354 99 S CA -0.675 57.525 58.200 0.001 0.000 1.008 99 S CB 0.429 63.633 63.200 0.006 0.000 0.898 99 S HN 0.540 nan 8.310 nan 0.000 0.555 100 P HA -0.121 nan 4.420 nan 0.000 0.216 100 P C 1.197 178.504 177.300 0.011 0.000 1.150 100 P CA 1.450 64.554 63.100 0.006 0.000 0.843 100 P CB -0.010 31.694 31.700 0.006 0.000 0.787 101 A N -0.221 122.607 122.820 0.013 0.000 1.877 101 A HA -0.076 4.244 4.320 -0.001 0.000 0.216 101 A C 2.518 180.118 177.584 0.026 0.000 1.186 101 A CA 2.091 54.140 52.037 0.020 0.000 0.620 101 A CB -1.871 17.141 19.000 0.020 0.000 0.822 101 A HN 0.276 nan 8.150 nan 0.000 0.443 102 G N -0.406 108.405 108.800 0.020 0.000 2.418 102 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.217 102 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.217 102 G C 1.690 176.595 174.900 0.008 0.000 1.158 102 G CA 1.306 46.416 45.100 0.017 0.000 0.771 102 G HN 0.540 nan 8.290 nan 0.000 0.545 103 R N 1.227 121.728 120.500 0.002 0.000 2.105 103 R HA 0.050 4.389 4.340 -0.001 0.000 0.239 103 R C 2.628 178.938 176.300 0.016 0.000 1.135 103 R CA 1.974 58.073 56.100 -0.001 0.000 0.967 103 R CB -0.794 29.504 30.300 -0.002 0.000 0.861 103 R HN 0.259 nan 8.270 nan 0.000 0.442 104 A N -0.114 122.721 122.820 0.026 0.000 1.897 104 A HA -0.083 4.236 4.320 -0.001 0.000 0.215 104 A C 2.091 179.712 177.584 0.061 0.000 1.181 104 A CA 1.441 53.500 52.037 0.037 0.000 0.620 104 A CB -0.556 18.462 19.000 0.030 0.000 0.821 104 A HN 0.473 nan 8.150 nan 0.000 0.443 105 E N -0.264 119.980 120.200 0.073 0.000 2.077 105 E HA -0.187 4.162 4.350 -0.001 0.000 0.193 105 E C 1.780 178.503 176.600 0.204 0.000 0.989 105 E CA 1.306 57.780 56.400 0.123 0.000 0.800 105 E CB -0.324 29.450 29.700 0.124 0.000 0.746 105 E HN 0.413 nan 8.360 nan 0.000 0.452 106 L N 1.018 122.320 121.223 0.131 0.000 1.970 106 L HA -0.175 4.165 4.340 -0.001 0.000 0.212 106 L C 1.938 178.921 176.870 0.188 0.000 1.071 106 L CA 2.010 56.909 54.840 0.098 0.000 0.751 106 L CB -0.672 41.337 42.059 -0.085 0.000 0.889 106 L HN 0.105 nan 8.230 nan 0.000 0.432 107 E N 0.046 120.311 120.200 0.108 0.000 2.118 107 E HA -0.182 4.168 4.350 -0.001 0.000 0.195 107 E C 2.173 178.840 176.600 0.112 0.000 0.992 107 E CA 1.334 57.794 56.400 0.098 0.000 0.804 107 E CB -0.573 29.161 29.700 0.056 0.000 0.741 107 E HN 0.648 nan 8.360 nan 0.000 0.458 108 A N 0.628 123.515 122.820 0.112 0.000 2.014 108 A HA 0.013 4.333 4.320 -0.001 0.000 0.218 108 A C 2.323 179.954 177.584 0.078 0.000 1.163 108 A CA 1.546 53.630 52.037 0.079 0.000 0.652 108 A CB -0.496 18.541 19.000 0.061 0.000 0.808 108 A HN 0.306 nan 8.150 nan 0.000 0.449 109 G N -0.906 107.996 108.800 0.171 0.000 2.838 109 G HA2 0.166 4.126 3.960 -0.001 0.000 0.210 109 G HA3 0.166 4.126 3.960 -0.001 0.000 0.210 109 G C 1.363 176.285 174.900 0.037 0.000 1.153 109 G CA 0.312 45.436 45.100 0.041 0.000 0.778 109 G HN 0.383 nan 8.290 nan 0.000 0.539 110 L N 0.739 122.106 121.223 0.240 0.000 2.042 110 L HA -0.121 4.219 4.340 -0.001 0.000 0.210 110 L C 3.331 180.257 176.870 0.092 0.000 1.076 110 L CA 1.262 56.249 54.840 0.246 0.000 0.749 110 L CB -0.385 41.798 42.059 0.206 0.000 0.893 110 L HN 0.296 nan 8.230 nan 0.000 0.432 111 A N -0.032 122.809 122.820 0.035 0.000 1.902 111 A HA -0.149 4.170 4.320 -0.001 0.000 0.217 111 A C 2.532 180.082 177.584 -0.057 0.000 1.181 111 A CA 1.719 53.754 52.037 -0.005 0.000 0.623 111 A CB -0.631 18.364 19.000 -0.009 0.000 0.818 111 A HN 0.411 nan 8.150 nan 0.000 0.443 112 A N -0.102 122.645 122.820 -0.121 0.000 1.873 112 A HA 0.187 4.507 4.320 -0.001 0.000 0.215 112 A C 2.525 179.955 177.584 -0.257 0.000 1.186 112 A CA 2.035 53.945 52.037 -0.211 0.000 0.616 112 A CB -1.085 17.738 19.000 -0.295 0.000 0.823 112 A HN 1.064 nan 8.150 nan 0.000 0.442 113 A N -0.103 122.545 122.820 -0.287 0.000 1.908 113 A HA -0.208 4.112 4.320 -0.001 0.000 0.218 113 A C 2.246 179.827 177.584 -0.005 0.000 1.181 113 A CA 1.698 53.613 52.037 -0.203 0.000 0.627 113 A CB -0.507 18.456 19.000 -0.062 0.000 0.818 113 A HN 0.563 nan 8.150 nan 0.000 0.445 114 R N -0.893 119.623 120.500 0.025 0.000 2.083 114 R HA -0.173 4.167 4.340 -0.001 0.000 0.237 114 R C 2.307 178.614 176.300 0.012 0.000 1.137 114 R CA 1.603 57.730 56.100 0.045 0.000 0.951 114 R CB -0.288 30.038 30.300 0.042 0.000 0.851 114 R HN 0.648 nan 8.270 nan 0.000 0.434 115 E N 1.318 121.498 120.200 -0.034 0.000 2.051 115 E HA -0.156 4.194 4.350 -0.001 0.000 0.192 115 E C 1.775 178.342 176.600 -0.055 0.000 0.991 115 E CA 1.355 57.726 56.400 -0.049 0.000 0.799 115 E CB -0.256 29.398 29.700 -0.076 0.000 0.748 115 E HN 0.276 nan 8.360 nan 0.000 0.449 116 I N 0.891 121.401 120.570 -0.099 0.000 2.185 116 I HA -0.354 3.816 4.170 -0.001 0.000 0.246 116 I C 2.049 178.179 176.117 0.021 0.000 1.088 116 I CA 1.385 62.622 61.300 -0.106 0.000 1.347 116 I CB -0.478 37.396 38.000 -0.210 0.000 1.041 116 I HN 0.202 nan 8.210 nan 0.000 0.415 117 N N 1.155 119.911 118.700 0.094 0.000 2.135 117 N HA -0.158 4.582 4.740 -0.001 0.000 0.186 117 N C 1.868 177.438 175.510 0.100 0.000 1.027 117 N CA 1.444 54.593 53.050 0.164 0.000 0.849 117 N CB -0.338 38.251 38.487 0.169 0.000 1.002 117 N HN 0.500 nan 8.380 nan 0.000 0.425 118 R N 1.084 121.618 120.500 0.056 0.000 2.189 118 R HA -0.041 4.299 4.340 -0.001 0.000 0.223 118 R C 1.997 178.314 176.300 0.028 0.000 1.092 118 R CA 1.134 57.256 56.100 0.037 0.000 0.989 118 R CB -0.419 29.894 30.300 0.022 0.000 0.876 118 R HN 0.294 nan 8.270 nan 0.000 0.457 119 Q N 0.925 120.737 119.800 0.020 0.000 2.137 119 Q HA 0.016 4.355 4.340 -0.001 0.000 0.198 119 Q C 2.062 178.076 176.000 0.023 0.000 0.960 119 Q CA 1.182 56.988 55.803 0.005 0.000 0.847 119 Q CB -0.090 28.632 28.738 -0.026 0.000 0.915 119 Q HN 0.467 nan 8.270 nan 0.000 0.448 120 A N 0.460 123.318 122.820 0.063 0.000 2.015 120 A HA -0.054 4.266 4.320 -0.001 0.000 0.219 120 A C 1.706 179.340 177.584 0.083 0.000 1.163 120 A CA 0.893 52.996 52.037 0.111 0.000 0.646 120 A CB -0.235 18.930 19.000 0.274 0.000 0.806 120 A HN 0.443 nan 8.150 nan 0.000 0.448 121 L N -1.133 120.129 121.223 0.065 0.000 2.640 121 L HA 0.199 4.539 4.340 -0.001 0.000 0.230 121 L C 2.499 179.386 176.870 0.027 0.000 1.123 121 L CA 0.358 55.224 54.840 0.043 0.000 0.900 121 L CB -0.036 42.049 42.059 0.042 0.000 1.146 121 L HN 0.349 nan 8.230 nan 0.000 0.484 122 A N 1.259 124.093 122.820 0.023 0.000 1.917 122 A HA -0.126 4.193 4.320 -0.001 0.000 0.219 122 A C -0.112 177.477 177.584 0.009 0.000 1.182 122 A CA 1.558 53.602 52.037 0.012 0.000 0.633 122 A CB -1.641 17.363 19.000 0.007 0.000 0.819 122 A HN 0.294 nan 8.150 nan 0.000 0.448 123 P HA 0.080 nan 4.420 nan 0.000 0.236 123 P C -0.431 176.872 177.300 0.005 0.000 1.172 123 P CA 0.635 63.739 63.100 0.005 0.000 0.759 123 P CB 0.012 31.715 31.700 0.004 0.000 0.843 124 L N -0.764 120.463 121.223 0.008 0.000 2.362 124 L HA 0.330 4.670 4.340 -0.001 0.000 0.271 124 L C 0.577 177.451 176.870 0.007 0.000 1.002 124 L CA -0.996 53.849 54.840 0.007 0.000 0.818 124 L CB 1.616 43.680 42.059 0.008 0.000 1.298 124 L HN -0.219 nan 8.230 nan 0.000 0.420 125 S N 2.119 117.822 115.700 0.006 0.000 2.589 125 S HA 0.245 4.715 4.470 -0.001 0.000 0.265 125 S C 1.305 175.909 174.600 0.007 0.000 1.342 125 S CA -0.379 57.824 58.200 0.006 0.000 1.005 125 S CB 0.360 63.562 63.200 0.004 0.000 0.909 125 S HN 0.523 nan 8.310 nan 0.000 0.555 126 L N 0.828 122.055 121.223 0.007 0.000 2.131 126 L HA -0.134 4.206 4.340 -0.001 0.000 0.210 126 L C 2.961 179.836 176.870 0.008 0.000 1.092 126 L CA 1.442 56.287 54.840 0.008 0.000 0.759 126 L CB -0.570 41.494 42.059 0.008 0.000 0.903 126 L HN 0.756 nan 8.230 nan 0.000 0.435 127 Q N -0.500 119.303 119.800 0.006 0.000 2.187 127 Q HA -0.158 4.182 4.340 -0.001 0.000 0.199 127 Q C 2.085 178.087 176.000 0.005 0.000 0.957 127 Q CA 0.932 56.738 55.803 0.005 0.000 0.857 127 Q CB 0.088 28.828 28.738 0.004 0.000 0.929 127 Q HN 0.470 nan 8.270 nan 0.000 0.453 128 E N 0.439 120.642 120.200 0.004 0.000 2.153 128 E HA -0.218 4.132 4.350 -0.001 0.000 0.194 128 E C 1.887 178.490 176.600 0.004 0.000 0.988 128 E CA 0.897 57.300 56.400 0.004 0.000 0.811 128 E CB 0.089 29.791 29.700 0.004 0.000 0.746 128 E HN 0.415 nan 8.360 nan 0.000 0.466 129 Q N 0.163 119.967 119.800 0.007 0.000 2.172 129 Q HA -0.159 4.180 4.340 -0.001 0.000 0.200 129 Q C 1.888 177.892 176.000 0.007 0.000 0.964 129 Q CA 0.853 56.661 55.803 0.008 0.000 0.855 129 Q CB 0.073 28.819 28.738 0.013 0.000 0.918 129 Q HN 0.084 nan 8.270 nan 0.000 0.444 130 E N 0.180 120.384 120.200 0.006 0.000 2.072 130 E HA -0.125 4.225 4.350 -0.001 0.000 0.191 130 E C 1.793 178.394 176.600 0.002 0.000 0.985 130 E CA 1.669 58.072 56.400 0.005 0.000 0.801 130 E CB -0.005 29.698 29.700 0.005 0.000 0.750 130 E HN 0.247 nan 8.360 nan 0.000 0.452 131 T N 0.932 115.487 114.554 0.002 0.000 2.737 131 T HA -0.150 4.199 4.350 -0.001 0.000 0.265 131 T C 1.784 176.484 174.700 -0.001 0.000 1.038 131 T CA 1.208 63.309 62.100 0.001 0.000 1.144 131 T CB -0.392 68.476 68.868 0.001 0.000 0.866 131 T HN 0.121 nan 8.240 nan 0.000 0.434 132 L N 1.092 122.314 121.223 -0.001 0.000 2.017 132 L HA 0.033 4.373 4.340 -0.001 0.000 0.208 132 L C 2.564 179.430 176.870 -0.007 0.000 1.073 132 L CA 1.733 56.571 54.840 -0.004 0.000 0.745 132 L CB -0.452 41.606 42.059 -0.003 0.000 0.894 132 L HN 0.039 nan 8.230 nan 0.000 0.432 133 R N -0.785 119.712 120.500 -0.005 0.000 2.081 133 R HA -0.125 4.215 4.340 -0.001 0.000 0.235 133 R C 2.173 178.468 176.300 -0.008 0.000 1.131 133 R CA 1.338 57.434 56.100 -0.007 0.000 0.960 133 R CB -0.768 29.530 30.300 -0.002 0.000 0.856 133 R HN 0.587 nan 8.270 nan 0.000 0.436 134 G N 0.846 109.643 108.800 -0.005 0.000 2.421 134 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.216 134 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.216 134 G C 1.200 176.097 174.900 -0.006 0.000 1.171 134 G CA 0.368 45.465 45.100 -0.005 0.000 0.775 134 G HN 0.119 nan 8.290 nan 0.000 0.543 135 L N 0.309 121.528 121.223 -0.006 0.000 2.017 135 L HA 0.105 4.445 4.340 -0.001 0.000 0.208 135 L C 2.855 179.719 176.870 -0.010 0.000 1.073 135 L CA 1.008 55.844 54.840 -0.007 0.000 0.745 135 L CB -1.045 41.010 42.059 -0.006 0.000 0.894 135 L HN 0.163 nan 8.230 nan 0.000 0.432 136 L N -1.138 120.078 121.223 -0.013 0.000 2.141 136 L HA -0.176 4.164 4.340 -0.001 0.000 0.209 136 L C 2.492 179.350 176.870 -0.020 0.000 1.094 136 L CA 1.081 55.910 54.840 -0.018 0.000 0.763 136 L CB -0.400 41.644 42.059 -0.025 0.000 0.908 136 L HN 0.294 nan 8.230 nan 0.000 0.437 137 A N 0.001 122.811 122.820 -0.017 0.000 1.972 137 A HA -0.203 4.116 4.320 -0.001 0.000 0.219 137 A C 2.149 179.724 177.584 -0.014 0.000 1.169 137 A CA 1.260 53.287 52.037 -0.017 0.000 0.635 137 A CB -0.407 18.585 19.000 -0.013 0.000 0.810 137 A HN 0.379 nan 8.150 nan 0.000 0.446 138 R N -0.711 119.782 120.500 -0.011 0.000 2.323 138 R HA 0.228 4.568 4.340 -0.001 0.000 0.198 138 R C 0.599 176.893 176.300 -0.009 0.000 0.988 138 R CA 0.352 56.447 56.100 -0.009 0.000 1.041 138 R CB -0.102 30.194 30.300 -0.007 0.000 0.926 138 R HN 0.470 nan 8.270 nan 0.000 0.476 139 L N -0.049 121.167 121.223 -0.012 0.000 2.858 139 L HA 0.278 4.618 4.340 -0.001 0.000 0.251 139 L C 0.678 177.540 176.870 -0.014 0.000 1.149 139 L CA -0.339 54.494 54.840 -0.011 0.000 0.955 139 L CB 0.233 42.285 42.059 -0.011 0.000 1.289 139 L HN 0.070 nan 8.230 nan 0.000 0.542 140 I N 0.000 120.560 120.570 -0.017 0.000 2.984 140 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 140 I CA 0.000 61.288 61.300 -0.019 0.000 1.566 140 I CB 0.000 37.988 38.000 -0.021 0.000 1.214 140 I HN 0.000 nan 8.210 nan 0.000 0.494