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 1ljf_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFGRCELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RWWCNDGRTP GSRNLcNIPC SALLSSDITA SVNcAKKIVS DATA SEQUENCE DGNGMNAWVA WRNRcKGTDV QAWIRGCRL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.594 176.600 -0.010 0.000 0.988 1 K CA 0.000 56.252 56.287 -0.059 0.000 0.838 1 K CB 0.000 32.397 32.500 -0.172 0.000 1.064 2 V N 5.080 124.977 119.914 -0.027 0.000 2.347 2 V HA 0.431 4.549 4.120 -0.003 0.000 0.280 2 V C -0.405 175.708 176.094 0.031 0.000 1.021 2 V CA -0.558 61.790 62.300 0.080 0.000 0.847 2 V CB 0.530 32.406 31.823 0.087 0.000 0.990 2 V HN 0.569 nan 8.190 nan 0.000 0.444 3 F N 2.732 122.710 119.950 0.047 0.000 2.418 3 F HA 0.549 5.075 4.527 -0.003 0.000 0.341 3 F C 1.314 177.061 175.800 -0.088 0.000 1.120 3 F CA 0.524 58.491 58.000 -0.054 0.000 1.232 3 F CB 0.867 39.772 39.000 -0.159 0.000 1.175 3 F HN 0.549 nan 8.300 nan 0.000 0.569 4 G N 1.933 110.781 108.800 0.081 0.000 2.537 4 G HA2 0.200 4.159 3.960 -0.003 0.000 0.273 4 G HA3 0.200 4.159 3.960 -0.003 0.000 0.273 4 G C 0.753 175.562 174.900 -0.151 0.000 1.189 4 G CA -0.566 44.546 45.100 0.020 0.000 0.881 4 G HN 0.775 nan 8.290 nan 0.000 0.535 5 R N -0.250 120.161 120.500 -0.148 0.000 2.080 5 R HA -0.123 4.216 4.340 -0.003 0.000 0.236 5 R C 2.438 178.623 176.300 -0.191 0.000 1.137 5 R CA 2.191 58.118 56.100 -0.288 0.000 0.943 5 R CB -0.645 29.702 30.300 0.078 0.000 0.846 5 R HN 0.547 nan 8.270 nan 0.000 0.431 6 C N 0.581 119.847 119.300 -0.057 0.000 2.435 6 C HA -0.025 4.433 4.460 -0.003 0.000 0.279 6 C C 2.509 177.481 174.990 -0.030 0.000 1.321 6 C CA 0.723 59.725 59.018 -0.026 0.000 1.752 6 C CB -0.795 26.948 27.740 0.004 0.000 1.959 6 C HN 0.664 nan 8.230 nan 0.000 0.500 7 E N 0.833 121.029 120.200 -0.005 0.000 2.085 7 E HA -0.257 4.092 4.350 -0.003 0.000 0.194 7 E C 2.036 178.679 176.600 0.072 0.000 0.994 7 E CA 1.236 57.683 56.400 0.078 0.000 0.801 7 E CB -0.199 29.589 29.700 0.148 0.000 0.743 7 E HN 0.503 nan 8.360 nan 0.000 0.453 8 L N 0.810 121.978 121.223 -0.092 0.000 2.056 8 L HA -0.012 4.327 4.340 -0.003 0.000 0.207 8 L C 2.283 178.983 176.870 -0.283 0.000 1.078 8 L CA 2.066 56.649 54.840 -0.427 0.000 0.749 8 L CB -0.761 40.882 42.059 -0.693 0.000 0.901 8 L HN 0.199 nan 8.230 nan 0.000 0.433 9 A N -0.363 122.352 122.820 -0.176 0.000 1.908 9 A HA -0.146 4.173 4.320 -0.003 0.000 0.218 9 A C 2.457 180.006 177.584 -0.058 0.000 1.181 9 A CA 1.942 53.929 52.037 -0.083 0.000 0.627 9 A CB -1.170 17.818 19.000 -0.020 0.000 0.818 9 A HN 0.569 nan 8.150 nan 0.000 0.445 10 A N -0.228 122.569 122.820 -0.040 0.000 1.898 10 A HA 0.181 4.500 4.320 -0.003 0.000 0.216 10 A C 2.521 180.095 177.584 -0.017 0.000 1.181 10 A CA 2.068 54.096 52.037 -0.016 0.000 0.620 10 A CB -1.045 17.958 19.000 0.006 0.000 0.819 10 A HN 1.072 nan 8.150 nan 0.000 0.442 11 A N -0.372 122.433 122.820 -0.024 0.000 1.883 11 A HA -0.159 4.159 4.320 -0.003 0.000 0.217 11 A C 2.284 179.885 177.584 0.029 0.000 1.186 11 A CA 1.937 53.983 52.037 0.015 0.000 0.624 11 A CB -0.568 18.389 19.000 -0.072 0.000 0.822 11 A HN 0.544 nan 8.150 nan 0.000 0.444 12 M N -1.019 118.516 119.600 -0.109 0.000 2.132 12 M HA -0.124 4.355 4.480 -0.003 0.000 0.263 12 M C 2.290 178.524 176.300 -0.110 0.000 1.065 12 M CA 1.967 57.175 55.300 -0.154 0.000 1.122 12 M CB -0.335 32.139 32.600 -0.211 0.000 1.365 12 M HN 0.467 nan 8.290 nan 0.000 0.411 13 K N 0.668 121.026 120.400 -0.070 0.000 2.097 13 K HA -0.186 4.132 4.320 -0.003 0.000 0.206 13 K C 2.120 178.682 176.600 -0.063 0.000 1.049 13 K CA 1.343 57.599 56.287 -0.052 0.000 0.933 13 K CB -0.060 32.427 32.500 -0.022 0.000 0.717 13 K HN 0.160 nan 8.250 nan 0.000 0.442 14 R N -0.411 120.049 120.500 -0.065 0.000 2.115 14 R HA -0.118 4.220 4.340 -0.003 0.000 0.230 14 R C 0.846 176.997 176.300 -0.247 0.000 1.111 14 R CA 1.579 57.597 56.100 -0.137 0.000 0.976 14 R CB -0.068 30.148 30.300 -0.140 0.000 0.870 14 R HN 0.355 nan 8.270 nan 0.000 0.445 15 H N -1.509 117.473 119.070 -0.147 0.000 2.538 15 H HA 0.249 4.804 4.556 -0.003 0.000 0.286 15 H C 0.664 175.856 175.328 -0.225 0.000 1.035 15 H CA 0.627 56.566 56.048 -0.180 0.000 1.169 15 H CB 0.972 30.604 29.762 -0.217 0.000 1.417 15 H HN 0.496 nan 8.280 nan 0.000 0.567 16 G N 0.591 109.323 108.800 -0.114 0.000 2.147 16 G HA2 -0.292 3.666 3.960 -0.003 0.000 0.244 16 G HA3 -0.292 3.666 3.960 -0.003 0.000 0.244 16 G C 0.915 175.708 174.900 -0.179 0.000 1.005 16 G CA 0.446 45.478 45.100 -0.112 0.000 0.713 16 G HN 0.469 nan 8.290 nan 0.000 0.515 17 L N -0.220 120.821 121.223 -0.303 0.000 2.418 17 L HA 0.149 4.488 4.340 -0.003 0.000 0.218 17 L C 1.338 178.109 176.870 -0.165 0.000 1.125 17 L CA 0.405 54.923 54.840 -0.537 0.000 0.835 17 L CB 0.008 41.450 42.059 -1.028 0.000 0.953 17 L HN 0.280 nan 8.230 nan 0.000 0.454 18 D N 1.116 121.510 120.400 -0.009 0.000 2.363 18 D HA -0.022 4.616 4.640 -0.003 0.000 0.263 18 D C 0.452 176.865 176.300 0.190 0.000 1.258 18 D CA 0.541 54.622 54.000 0.135 0.000 0.907 18 D CB -0.072 40.779 40.800 0.085 0.000 1.107 18 D HN 0.188 nan 8.370 nan 0.000 0.495 19 N N 1.531 120.403 118.700 0.286 0.000 2.925 19 N HA -0.308 4.430 4.740 -0.003 0.000 0.244 19 N C -0.741 174.921 175.510 0.254 0.000 1.000 19 N CA 0.132 53.320 53.050 0.231 0.000 0.895 19 N CB -1.463 37.099 38.487 0.126 0.000 1.119 19 N HN 0.470 nan 8.380 nan 0.000 0.569 20 Y N 2.482 122.926 120.300 0.240 0.000 2.632 20 Y HA -0.017 4.532 4.550 -0.003 0.000 0.329 20 Y C 1.132 177.224 175.900 0.320 0.000 1.174 20 Y CA 0.535 58.759 58.100 0.206 0.000 1.469 20 Y CB 0.349 38.870 38.460 0.102 0.000 1.242 20 Y HN 0.026 nan 8.280 nan 0.000 0.540 21 R N 3.633 123.950 120.500 -0.305 0.000 3.758 21 R HA -0.220 4.118 4.340 -0.003 0.000 0.299 21 R C 1.007 177.248 176.300 -0.099 0.000 1.182 21 R CA 1.040 57.048 56.100 -0.154 0.000 0.809 21 R CB -2.263 28.061 30.300 0.041 0.000 1.249 21 R HN 1.469 nan 8.270 nan 0.000 0.497 22 G N -1.458 107.292 108.800 -0.084 0.000 2.157 22 G HA2 -0.361 3.598 3.960 -0.003 0.000 0.248 22 G HA3 -0.361 3.598 3.960 -0.003 0.000 0.248 22 G C -0.282 174.467 174.900 -0.252 0.000 0.979 22 G CA 0.413 45.403 45.100 -0.183 0.000 0.650 22 G HN 0.349 nan 8.290 nan 0.000 0.529 23 Y N 2.325 122.702 120.300 0.128 0.000 2.385 23 Y HA 0.539 5.087 4.550 -0.003 0.000 0.341 23 Y C 1.210 177.240 175.900 0.216 0.000 0.965 23 Y CA -0.412 57.740 58.100 0.086 0.000 1.180 23 Y CB 1.178 39.558 38.460 -0.134 0.000 1.139 23 Y HN 0.389 nan 8.280 nan 0.000 0.502 24 S N 2.515 118.375 115.700 0.266 0.000 2.569 24 S HA -0.046 4.423 4.470 -0.003 0.000 0.274 24 S C 1.218 176.027 174.600 0.347 0.000 1.353 24 S CA -0.715 57.639 58.200 0.257 0.000 1.023 24 S CB 0.700 64.011 63.200 0.185 0.000 0.876 24 S HN 0.770 nan 8.310 nan 0.000 0.540 25 L N 3.078 124.491 121.223 0.317 0.000 2.081 25 L HA 0.041 4.380 4.340 -0.003 0.000 0.212 25 L C 2.402 179.450 176.870 0.298 0.000 1.080 25 L CA 2.479 57.517 54.840 0.331 0.000 0.754 25 L CB -1.563 40.608 42.059 0.186 0.000 0.893 25 L HN 1.007 nan 8.230 nan 0.000 0.433 26 G N -0.853 108.099 108.800 0.253 0.000 2.450 26 G HA2 -0.321 3.638 3.960 -0.003 0.000 0.220 26 G HA3 -0.321 3.638 3.960 -0.003 0.000 0.220 26 G C 1.511 176.548 174.900 0.228 0.000 1.130 26 G CA 0.835 46.103 45.100 0.281 0.000 0.760 26 G HN 0.485 nan 8.290 nan 0.000 0.557 27 N N 0.187 118.991 118.700 0.174 0.000 2.120 27 N HA -0.104 4.634 4.740 -0.003 0.000 0.188 27 N C 1.980 177.393 175.510 -0.162 0.000 1.024 27 N CA 1.197 54.294 53.050 0.079 0.000 0.852 27 N CB -0.285 38.196 38.487 -0.010 0.000 1.003 27 N HN 0.595 nan 8.380 nan 0.000 0.424 28 W N 1.055 122.312 121.300 -0.070 0.000 2.381 28 W HA -0.008 4.650 4.660 -0.003 0.000 0.301 28 W C 2.336 178.740 176.519 -0.192 0.000 1.205 28 W CA 0.030 57.241 57.345 -0.224 0.000 1.285 28 W CB -0.780 28.548 29.460 -0.221 0.000 1.133 28 W HN -0.199 nan 8.180 nan 0.000 0.521 29 V N -0.430 119.546 119.914 0.103 0.000 2.427 29 V HA -0.320 3.798 4.120 -0.003 0.000 0.248 29 V C 2.162 178.162 176.094 -0.156 0.000 1.051 29 V CA 1.718 64.044 62.300 0.044 0.000 1.048 29 V CB -1.116 30.783 31.823 0.127 0.000 0.666 29 V HN 0.422 nan 8.190 nan 0.000 0.456 30 c N 0.308 118.679 118.600 -0.382 0.000 2.446 30 c HA -0.048 4.520 4.570 -0.003 0.000 0.277 30 c C 3.078 176.929 174.090 -0.397 0.000 1.275 30 c CA 0.802 56.608 56.329 -0.872 0.000 1.727 30 c CB -1.149 40.950 42.510 -0.685 0.000 2.010 30 c HN 0.581 nan 8.230 nan 0.000 0.486 31 A N 0.295 123.029 122.820 -0.144 0.000 1.902 31 A HA 0.099 4.418 4.320 -0.003 0.000 0.217 31 A C 2.450 179.936 177.584 -0.164 0.000 1.181 31 A CA 2.165 54.149 52.037 -0.088 0.000 0.623 31 A CB -1.099 17.716 19.000 -0.309 0.000 0.818 31 A HN 0.796 nan 8.150 nan 0.000 0.443 32 A N -0.502 122.218 122.820 -0.168 0.000 1.902 32 A HA -0.138 4.181 4.320 -0.003 0.000 0.217 32 A C 2.164 179.603 177.584 -0.241 0.000 1.181 32 A CA 1.931 53.915 52.037 -0.088 0.000 0.623 32 A CB -0.397 18.648 19.000 0.075 0.000 0.818 32 A HN 0.334 nan 8.150 nan 0.000 0.443 33 K N -0.646 119.430 120.400 -0.541 0.000 2.032 33 K HA -0.121 4.197 4.320 -0.003 0.000 0.209 33 K C 1.396 177.439 176.600 -0.928 0.000 1.048 33 K CA 1.628 57.166 56.287 -1.247 0.000 0.927 33 K CB -0.476 31.086 32.500 -1.564 0.000 0.712 33 K HN 0.457 nan 8.250 nan 0.000 0.441 34 F N 1.144 120.881 119.950 -0.355 0.000 2.664 34 F HA 0.103 4.628 4.527 -0.003 0.000 0.296 34 F C 2.226 177.957 175.800 -0.115 0.000 1.125 34 F CA 0.347 58.222 58.000 -0.207 0.000 1.444 34 F CB 0.068 38.967 39.000 -0.169 0.000 1.114 34 F HN 0.013 nan 8.300 nan 0.000 0.576 35 E N -0.291 119.924 120.200 0.025 0.000 2.122 35 E HA -0.035 4.313 4.350 -0.003 0.000 0.190 35 E C 1.734 178.350 176.600 0.026 0.000 0.977 35 E CA 1.464 57.904 56.400 0.066 0.000 0.820 35 E CB -0.092 29.660 29.700 0.087 0.000 0.770 35 E HN 0.388 nan 8.360 nan 0.000 0.462 36 S N -0.908 114.768 115.700 -0.041 0.000 2.904 36 S HA 0.086 4.554 4.470 -0.003 0.000 0.260 36 S C 0.307 174.856 174.600 -0.085 0.000 1.000 36 S CA 0.106 58.291 58.200 -0.026 0.000 1.274 36 S CB 0.034 63.252 63.200 0.030 0.000 1.196 36 S HN 0.060 nan 8.310 nan 0.000 0.678 37 N N 1.431 119.976 118.700 -0.259 0.000 2.721 37 N HA -0.220 4.518 4.740 -0.003 0.000 0.249 37 N C -0.457 174.893 175.510 -0.267 0.000 1.072 37 N CA 0.936 53.730 53.050 -0.428 0.000 0.710 37 N CB -2.364 35.994 38.487 -0.214 0.000 0.993 37 N HN 0.651 nan 8.380 nan 0.000 0.547 38 F N -3.860 116.071 119.950 -0.031 0.000 3.057 38 F HA -0.267 4.258 4.527 -0.003 0.000 0.287 38 F C 0.734 176.602 175.800 0.112 0.000 0.834 38 F CA 0.661 58.682 58.000 0.036 0.000 1.147 38 F CB -2.160 36.884 39.000 0.073 0.000 1.245 38 F HN 0.425 nan 8.300 nan 0.000 0.509 39 N N 0.796 119.623 118.700 0.211 0.000 2.457 39 N HA 0.301 5.040 4.740 -0.003 0.000 0.250 39 N C 1.148 176.752 175.510 0.156 0.000 0.982 39 N CA 0.498 53.647 53.050 0.164 0.000 0.941 39 N CB 1.191 39.734 38.487 0.093 0.000 1.120 39 N HN 0.203 nan 8.380 nan 0.000 0.505 40 T N 0.465 115.129 114.554 0.183 0.000 3.007 40 T HA -0.091 4.257 4.350 -0.003 0.000 0.270 40 T C 0.867 175.640 174.700 0.122 0.000 1.107 40 T CA 1.084 63.281 62.100 0.161 0.000 1.118 40 T CB 0.012 68.990 68.868 0.184 0.000 0.889 40 T HN 0.477 nan 8.240 nan 0.000 0.506 41 Q N 0.647 120.508 119.800 0.102 0.000 2.319 41 Q HA 0.439 4.777 4.340 -0.003 0.000 0.202 41 Q C 0.988 177.035 176.000 0.078 0.000 0.896 41 Q CA 0.115 55.971 55.803 0.089 0.000 0.942 41 Q CB 0.218 28.996 28.738 0.067 0.000 1.083 41 Q HN 0.716 nan 8.270 nan 0.000 0.510 42 A N 2.291 125.153 122.820 0.071 0.000 2.540 42 A HA 0.260 4.579 4.320 -0.003 0.000 0.239 42 A C 0.491 178.086 177.584 0.018 0.000 1.061 42 A CA 0.537 52.600 52.037 0.042 0.000 0.758 42 A CB 0.001 19.026 19.000 0.042 0.000 0.991 42 A HN 0.251 nan 8.150 nan 0.000 0.502 43 T N -0.141 114.392 114.554 -0.035 0.000 2.933 43 T HA 0.616 4.964 4.350 -0.003 0.000 0.305 43 T C -0.943 173.681 174.700 -0.127 0.000 1.092 43 T CA -0.858 61.155 62.100 -0.145 0.000 1.008 43 T CB 1.537 70.292 68.868 -0.189 0.000 1.102 43 T HN 0.695 nan 8.240 nan 0.000 0.469 44 N N 0.814 119.411 118.700 -0.170 0.000 2.500 44 N HA 0.383 5.121 4.740 -0.003 0.000 0.291 44 N C -0.918 174.516 175.510 -0.126 0.000 1.092 44 N CA -0.643 52.345 53.050 -0.103 0.000 0.890 44 N CB 1.434 39.893 38.487 -0.047 0.000 1.466 44 N HN 0.489 nan 8.380 nan 0.000 0.507 45 R N 2.515 122.956 120.500 -0.099 0.000 2.390 45 R HA 0.364 4.702 4.340 -0.003 0.000 0.291 45 R C -0.641 175.629 176.300 -0.050 0.000 1.070 45 R CA -0.154 55.896 56.100 -0.084 0.000 1.014 45 R CB 0.081 30.344 30.300 -0.062 0.000 1.007 45 R HN 0.699 nan 8.270 nan 0.000 0.466 46 N N 0.361 119.035 118.700 -0.044 0.000 2.477 46 N HA 0.124 4.863 4.740 -0.003 0.000 0.284 46 N C 0.634 176.128 175.510 -0.026 0.000 1.182 46 N CA -0.217 52.818 53.050 -0.026 0.000 0.949 46 N CB 1.368 39.843 38.487 -0.019 0.000 1.204 46 N HN 0.494 nan 8.380 nan 0.000 0.526 47 T N -3.208 111.336 114.554 -0.017 0.000 3.160 47 T HA -0.076 4.273 4.350 -0.003 0.000 0.257 47 T C 0.567 175.254 174.700 -0.022 0.000 1.147 47 T CA 0.404 62.495 62.100 -0.016 0.000 1.064 47 T CB -0.261 68.602 68.868 -0.009 0.000 0.949 47 T HN 0.548 nan 8.240 nan 0.000 0.526 48 D N 0.200 120.581 120.400 -0.032 0.000 2.363 48 D HA 0.259 4.897 4.640 -0.003 0.000 0.214 48 D C 1.572 177.834 176.300 -0.064 0.000 1.093 48 D CA 0.286 54.259 54.000 -0.045 0.000 0.837 48 D CB -0.425 40.344 40.800 -0.052 0.000 0.948 48 D HN 0.485 nan 8.370 nan 0.000 0.507 49 G N 0.353 109.121 108.800 -0.054 0.000 2.213 49 G HA2 -0.276 3.682 3.960 -0.003 0.000 0.236 49 G HA3 -0.276 3.682 3.960 -0.003 0.000 0.236 49 G C 0.447 175.311 174.900 -0.060 0.000 0.991 49 G CA 0.364 45.432 45.100 -0.054 0.000 0.629 49 G HN 0.802 nan 8.290 nan 0.000 0.517 50 S N -0.525 115.128 115.700 -0.079 0.000 2.707 50 S HA 0.852 5.321 4.470 -0.003 0.000 0.276 50 S C -0.157 174.419 174.600 -0.040 0.000 1.179 50 S CA 0.541 58.698 58.200 -0.072 0.000 0.992 50 S CB 2.399 65.512 63.200 -0.145 0.000 1.030 50 S HN 0.756 nan 8.310 nan 0.000 0.554 51 T N 1.099 115.649 114.554 -0.005 0.000 2.916 51 T HA 0.473 4.821 4.350 -0.003 0.000 0.305 51 T C -1.844 172.781 174.700 -0.124 0.000 1.119 51 T CA -0.756 61.270 62.100 -0.124 0.000 1.008 51 T CB 1.525 70.233 68.868 -0.266 0.000 1.129 51 T HN 0.637 nan 8.240 nan 0.000 0.480 52 D N 1.446 121.723 120.400 -0.205 0.000 2.193 52 D HA 0.431 5.069 4.640 -0.003 0.000 0.244 52 D C -0.945 175.221 176.300 -0.222 0.000 1.064 52 D CA -0.016 53.948 54.000 -0.059 0.000 0.845 52 D CB 1.154 41.967 40.800 0.020 0.000 1.148 52 D HN 0.401 nan 8.370 nan 0.000 0.464 53 Y N 0.270 120.626 120.300 0.094 0.000 2.446 53 Y HA 0.511 5.059 4.550 -0.003 0.000 0.345 53 Y C 1.153 177.105 175.900 0.087 0.000 0.984 53 Y CA -0.413 57.736 58.100 0.081 0.000 1.058 53 Y CB 2.135 40.639 38.460 0.073 0.000 1.220 53 Y HN 0.639 nan 8.280 nan 0.000 0.455 54 G N 1.701 110.638 108.800 0.228 0.000 2.741 54 G HA2 -0.303 3.656 3.960 -0.003 0.000 0.222 54 G HA3 -0.303 3.656 3.960 -0.003 0.000 0.222 54 G C 0.556 175.529 174.900 0.122 0.000 1.364 54 G CA -0.061 45.136 45.100 0.162 0.000 0.866 54 G HN 0.867 nan 8.290 nan 0.000 0.555 55 I N -0.367 120.261 120.570 0.098 0.000 2.423 55 I HA 0.005 4.173 4.170 -0.003 0.000 0.254 55 I C 1.989 178.132 176.117 0.044 0.000 1.151 55 I CA 1.564 62.906 61.300 0.070 0.000 1.421 55 I CB -0.117 37.903 38.000 0.033 0.000 1.079 55 I HN 0.379 nan 8.210 nan 0.000 0.431 56 L N 0.271 121.538 121.223 0.072 0.000 2.959 56 L HA 0.201 4.540 4.340 -0.003 0.000 0.259 56 L C 0.009 177.062 176.870 0.306 0.000 1.185 56 L CA -0.196 54.704 54.840 0.100 0.000 0.998 56 L CB 0.226 42.319 42.059 0.056 0.000 1.337 56 L HN 0.165 nan 8.230 nan 0.000 0.555 57 Q N 1.225 121.161 119.800 0.226 0.000 2.431 57 Q HA -0.187 4.152 4.340 -0.003 0.000 0.344 57 Q C -0.161 175.998 176.000 0.265 0.000 1.384 57 Q CA 1.014 56.953 55.803 0.227 0.000 0.984 57 Q CB -1.629 27.229 28.738 0.201 0.000 1.204 57 Q HN 0.506 nan 8.270 nan 0.000 0.392 58 I N 1.094 121.829 120.570 0.274 0.000 2.496 58 I HA 0.045 4.213 4.170 -0.003 0.000 0.285 58 I C 1.335 177.650 176.117 0.331 0.000 1.080 58 I CA -0.022 61.430 61.300 0.252 0.000 1.404 58 I CB 0.506 38.634 38.000 0.212 0.000 1.403 58 I HN 0.168 nan 8.210 nan 0.000 0.539 59 N N 4.133 123.056 118.700 0.373 0.000 2.497 59 N HA -0.024 4.715 4.740 -0.003 0.000 0.271 59 N C 1.081 176.793 175.510 0.337 0.000 1.142 59 N CA 0.003 53.267 53.050 0.356 0.000 0.965 59 N CB 1.192 39.902 38.487 0.372 0.000 1.077 59 N HN 0.731 nan 8.380 nan 0.000 0.462 60 S N 3.589 119.427 115.700 0.231 0.000 2.481 60 S HA -0.101 4.368 4.470 -0.003 0.000 0.231 60 S C 1.724 176.279 174.600 -0.075 0.000 0.996 60 S CA 0.427 58.708 58.200 0.135 0.000 0.942 60 S CB -0.018 63.309 63.200 0.211 0.000 0.768 60 S HN 0.704 nan 8.310 nan 0.000 0.520 61 R N -0.452 119.886 120.500 -0.269 0.000 2.148 61 R HA 0.024 4.362 4.340 -0.003 0.000 0.227 61 R C 1.175 177.024 176.300 -0.751 0.000 1.103 61 R CA 1.575 57.272 56.100 -0.671 0.000 0.983 61 R CB -0.039 29.503 30.300 -1.264 0.000 0.874 61 R HN 0.623 nan 8.270 nan 0.000 0.451 62 W N -2.588 118.541 121.300 -0.285 0.000 2.977 62 W HA 0.143 4.801 4.660 -0.004 0.000 0.236 62 W C 0.776 176.844 176.519 -0.752 0.000 1.053 62 W CA -0.476 56.497 57.345 -0.620 0.000 1.375 62 W CB -0.497 28.376 29.460 -0.979 0.000 0.814 62 W HN 0.073 nan 8.180 nan 0.000 0.713 63 W N 1.197 122.625 121.300 0.213 0.000 2.762 63 W HA 0.149 4.810 4.660 0.001 0.000 0.265 63 W C 0.957 177.514 176.519 0.063 0.000 1.263 63 W CA 0.602 58.023 57.345 0.126 0.000 1.411 63 W CB -0.107 29.426 29.460 0.121 0.000 1.065 63 W HN -0.314 nan 8.180 nan 0.000 0.609 64 C N -0.805 118.611 119.300 0.194 0.000 3.090 64 C HA 0.628 5.087 4.460 -0.003 0.000 0.305 64 C C -0.678 174.310 174.990 -0.003 0.000 1.292 64 C CA -1.414 57.650 59.018 0.076 0.000 1.482 64 C CB 0.939 28.701 27.740 0.037 0.000 1.897 64 C HN 0.165 nan 8.230 nan 0.000 0.469 65 N N 0.996 119.673 118.700 -0.038 0.000 2.425 65 N HA 0.468 5.206 4.740 -0.003 0.000 0.268 65 N C 0.063 175.520 175.510 -0.088 0.000 0.991 65 N CA -0.071 52.947 53.050 -0.053 0.000 0.931 65 N CB 0.941 39.405 38.487 -0.038 0.000 1.130 65 N HN 0.849 nan 8.380 nan 0.000 0.493 66 D N 2.267 122.625 120.400 -0.070 0.000 2.479 66 D HA 0.183 4.822 4.640 -0.003 0.000 0.218 66 D C 1.073 177.362 176.300 -0.018 0.000 1.177 66 D CA -0.009 53.952 54.000 -0.065 0.000 0.830 66 D CB -0.471 40.320 40.800 -0.015 0.000 1.014 66 D HN 0.685 nan 8.370 nan 0.000 0.503 67 G N 2.253 111.038 108.800 -0.025 0.000 2.200 67 G HA2 -0.395 3.564 3.960 -0.003 0.000 0.268 67 G HA3 -0.395 3.564 3.960 -0.003 0.000 0.268 67 G C 0.826 175.719 174.900 -0.012 0.000 0.986 67 G CA 0.760 45.849 45.100 -0.018 0.000 0.677 67 G HN 0.664 nan 8.290 nan 0.000 0.532 68 R N -1.048 119.449 120.500 -0.005 0.000 2.615 68 R HA 0.354 4.692 4.340 -0.003 0.000 0.448 68 R C -0.606 175.684 176.300 -0.017 0.000 1.009 68 R CA 0.030 56.128 56.100 -0.005 0.000 1.111 68 R CB 0.069 30.376 30.300 0.012 0.000 1.461 68 R HN 0.156 nan 8.270 nan 0.000 0.587 69 T N 3.070 117.602 114.554 -0.036 0.000 2.791 69 T HA 0.375 4.724 4.350 -0.003 0.000 0.288 69 T C -2.669 171.977 174.700 -0.090 0.000 0.999 69 T CA -1.614 60.445 62.100 -0.069 0.000 0.952 69 T CB 2.050 70.863 68.868 -0.090 0.000 0.938 69 T HN 0.015 nan 8.240 nan 0.000 0.444 70 P HA 0.185 nan 4.420 nan 0.000 0.264 70 P C 1.070 178.304 177.300 -0.111 0.000 1.183 70 P CA 0.627 63.677 63.100 -0.083 0.000 0.763 70 P CB 0.268 31.926 31.700 -0.071 0.000 0.807 71 G N 2.305 111.053 108.800 -0.086 0.000 2.296 71 G HA2 -0.273 3.685 3.960 -0.003 0.000 0.282 71 G HA3 -0.273 3.685 3.960 -0.003 0.000 0.282 71 G C 0.354 175.176 174.900 -0.130 0.000 1.014 71 G CA 0.455 45.503 45.100 -0.087 0.000 0.812 71 G HN 0.778 nan 8.290 nan 0.000 0.508 72 S N -1.193 114.419 115.700 -0.146 0.000 2.576 72 S HA 0.617 5.086 4.470 -0.003 0.000 0.276 72 S C 0.378 174.904 174.600 -0.124 0.000 1.339 72 S CA -0.114 57.972 58.200 -0.189 0.000 1.039 72 S CB 2.226 65.331 63.200 -0.158 0.000 0.902 72 S HN 0.772 nan 8.310 nan 0.000 0.516 73 R N 0.754 121.176 120.500 -0.130 0.000 2.828 73 R HA 0.466 4.804 4.340 -0.003 0.000 0.264 73 R C -1.040 175.216 176.300 -0.073 0.000 1.022 73 R CA -0.713 55.344 56.100 -0.072 0.000 1.021 73 R CB 0.903 31.181 30.300 -0.038 0.000 1.163 73 R HN 0.751 nan 8.270 nan 0.000 0.494 74 N N 3.061 121.736 118.700 -0.042 0.000 2.844 74 N HA 0.164 4.903 4.740 -0.003 0.000 0.268 74 N C 0.100 175.622 175.510 0.020 0.000 1.574 74 N CA -0.166 52.880 53.050 -0.007 0.000 0.838 74 N CB 0.458 38.944 38.487 -0.002 0.000 1.177 74 N HN 0.669 nan 8.380 nan 0.000 0.495 75 L N -0.522 120.705 121.223 0.007 0.000 2.275 75 L HA -0.047 4.291 4.340 -0.003 0.000 0.215 75 L C 1.137 178.120 176.870 0.187 0.000 1.119 75 L CA 0.750 55.628 54.840 0.063 0.000 0.790 75 L CB -0.094 41.934 42.059 -0.051 0.000 0.919 75 L HN 0.506 nan 8.230 nan 0.000 0.443 76 c N -0.499 118.241 118.600 0.233 0.000 2.791 76 c HA 0.156 4.724 4.570 -0.003 0.000 0.270 76 c C 1.324 175.479 174.090 0.110 0.000 1.257 76 c CA -0.599 55.851 56.329 0.202 0.000 1.699 76 c CB -1.335 41.319 42.510 0.239 0.000 1.904 76 c HN 0.629 nan 8.230 nan 0.000 0.603 77 N N 1.465 120.215 118.700 0.083 0.000 2.725 77 N HA -0.198 4.540 4.740 -0.003 0.000 0.251 77 N C -0.873 174.657 175.510 0.033 0.000 1.031 77 N CA 1.341 54.419 53.050 0.047 0.000 0.720 77 N CB -1.062 37.449 38.487 0.041 0.000 0.930 77 N HN 0.666 nan 8.380 nan 0.000 0.543 78 I N -3.584 117.004 120.570 0.030 0.000 2.918 78 I HA 0.635 4.803 4.170 -0.003 0.000 0.301 78 I C -2.755 173.351 176.117 -0.018 0.000 1.312 78 I CA -2.130 59.175 61.300 0.008 0.000 1.007 78 I CB 1.816 39.824 38.000 0.013 0.000 1.281 78 I HN -0.208 nan 8.210 nan 0.000 0.440 79 P HA 0.158 nan 4.420 nan 0.000 0.275 79 P C 0.424 177.641 177.300 -0.139 0.000 1.227 79 P CA -0.165 62.886 63.100 -0.080 0.000 0.781 79 P CB 1.198 32.859 31.700 -0.065 0.000 0.906 80 C N 1.533 120.676 119.300 -0.262 0.000 2.410 80 C HA -0.126 4.333 4.460 -0.003 0.000 0.281 80 C C 2.953 177.677 174.990 -0.443 0.000 1.318 80 C CA 1.691 60.402 59.018 -0.511 0.000 1.776 80 C CB -1.945 25.087 27.740 -1.180 0.000 1.942 80 C HN 0.714 nan 8.230 nan 0.000 0.508 81 S N 1.960 117.493 115.700 -0.278 0.000 2.419 81 S HA -0.113 4.356 4.470 -0.003 0.000 0.235 81 S C 1.891 176.456 174.600 -0.058 0.000 1.019 81 S CA 1.338 59.464 58.200 -0.124 0.000 0.982 81 S CB -0.483 62.677 63.200 -0.066 0.000 0.789 81 S HN 0.656 nan 8.310 nan 0.000 0.490 82 A N 1.504 124.286 122.820 -0.063 0.000 2.067 82 A HA 0.293 4.611 4.320 -0.003 0.000 0.219 82 A C 2.048 179.628 177.584 -0.007 0.000 1.158 82 A CA 0.793 52.816 52.037 -0.025 0.000 0.661 82 A CB -0.658 18.328 19.000 -0.023 0.000 0.801 82 A HN 0.585 nan 8.150 nan 0.000 0.452 83 L N -0.761 120.456 121.223 -0.010 0.000 2.599 83 L HA 0.132 4.471 4.340 -0.003 0.000 0.230 83 L C 0.933 177.852 176.870 0.083 0.000 1.141 83 L CA 0.148 55.011 54.840 0.039 0.000 0.877 83 L CB -0.119 41.980 42.059 0.068 0.000 1.009 83 L HN 0.331 nan 8.230 nan 0.000 0.447 84 L N -0.897 120.370 121.223 0.074 0.000 2.818 84 L HA 0.175 4.514 4.340 -0.003 0.000 0.243 84 L C 1.055 177.969 176.870 0.074 0.000 1.185 84 L CA -0.253 54.647 54.840 0.100 0.000 0.988 84 L CB 0.073 42.205 42.059 0.120 0.000 1.292 84 L HN 0.188 nan 8.230 nan 0.000 0.519 85 S N -1.998 113.736 115.700 0.057 0.000 2.645 85 S HA 0.240 4.708 4.470 -0.003 0.000 0.266 85 S C 1.143 175.785 174.600 0.071 0.000 1.258 85 S CA -0.544 57.686 58.200 0.049 0.000 0.990 85 S CB 1.753 64.972 63.200 0.032 0.000 0.967 85 S HN 0.074 nan 8.310 nan 0.000 0.556 86 S N 0.242 115.975 115.700 0.056 0.000 2.453 86 S HA 0.006 4.474 4.470 -0.003 0.000 0.231 86 S C 0.558 175.234 174.600 0.127 0.000 1.005 86 S CA 0.539 58.777 58.200 0.064 0.000 0.949 86 S CB -0.401 62.792 63.200 -0.011 0.000 0.774 86 S HN 0.832 nan 8.310 nan 0.000 0.510 87 D N 1.736 122.189 120.400 0.087 0.000 2.280 87 D HA 0.118 4.756 4.640 -0.003 0.000 0.243 87 D C 0.987 177.306 176.300 0.032 0.000 1.129 87 D CA -0.340 53.711 54.000 0.085 0.000 0.848 87 D CB 0.851 41.683 40.800 0.054 0.000 1.107 87 D HN 0.302 nan 8.370 nan 0.000 0.471 88 I N 1.079 121.631 120.570 -0.029 0.000 3.564 88 I HA -0.026 4.143 4.170 -0.003 0.000 0.294 88 I C 1.308 177.237 176.117 -0.314 0.000 1.289 88 I CA -0.237 60.962 61.300 -0.168 0.000 1.325 88 I CB -0.162 37.672 38.000 -0.277 0.000 1.039 88 I HN 0.123 nan 8.210 nan 0.000 0.474 89 T N 2.154 116.524 114.554 -0.306 0.000 2.624 89 T HA -0.276 4.072 4.350 -0.003 0.000 0.268 89 T C 2.185 176.782 174.700 -0.172 0.000 1.041 89 T CA 2.362 64.290 62.100 -0.288 0.000 1.159 89 T CB -0.349 68.502 68.868 -0.028 0.000 0.863 89 T HN 0.657 nan 8.240 nan 0.000 0.434 90 A N 1.190 123.954 122.820 -0.094 0.000 1.883 90 A HA -0.151 4.167 4.320 -0.003 0.000 0.217 90 A C 2.650 180.193 177.584 -0.068 0.000 1.186 90 A CA 2.287 54.290 52.037 -0.056 0.000 0.624 90 A CB -1.033 17.952 19.000 -0.025 0.000 0.822 90 A HN 0.461 nan 8.150 nan 0.000 0.444 91 S N -0.645 115.006 115.700 -0.082 0.000 2.368 91 S HA -0.127 4.342 4.470 -0.003 0.000 0.225 91 S C 1.912 176.435 174.600 -0.128 0.000 1.030 91 S CA 1.421 59.580 58.200 -0.069 0.000 0.999 91 S CB -0.475 62.689 63.200 -0.060 0.000 0.844 91 S HN 0.351 nan 8.310 nan 0.000 0.459 92 V N 3.053 122.827 119.914 -0.233 0.000 2.295 92 V HA -0.170 3.948 4.120 -0.003 0.000 0.246 92 V C 2.133 178.066 176.094 -0.268 0.000 1.049 92 V CA 1.550 63.658 62.300 -0.320 0.000 1.024 92 V CB -0.735 30.831 31.823 -0.428 0.000 0.648 92 V HN 0.450 nan 8.190 nan 0.000 0.447 93 N N -0.619 117.969 118.700 -0.188 0.000 2.166 93 N HA -0.179 4.559 4.740 -0.003 0.000 0.186 93 N C 1.850 177.305 175.510 -0.093 0.000 1.019 93 N CA 1.756 54.726 53.050 -0.135 0.000 0.856 93 N CB -0.674 37.769 38.487 -0.073 0.000 0.993 93 N HN 0.571 nan 8.380 nan 0.000 0.426 94 c N 0.971 119.531 118.600 -0.067 0.000 2.457 94 c HA 0.206 4.775 4.570 -0.003 0.000 0.278 94 c C 2.810 176.840 174.090 -0.099 0.000 1.309 94 c CA 0.837 57.144 56.329 -0.037 0.000 1.735 94 c CB -1.126 41.390 42.510 0.011 0.000 1.992 94 c HN 0.453 nan 8.230 nan 0.000 0.493 95 A N 0.407 123.192 122.820 -0.058 0.000 1.933 95 A HA -0.179 4.140 4.320 -0.003 0.000 0.218 95 A C 2.211 179.827 177.584 0.053 0.000 1.175 95 A CA 1.775 53.864 52.037 0.087 0.000 0.628 95 A CB -0.613 18.428 19.000 0.068 0.000 0.814 95 A HN 0.750 nan 8.150 nan 0.000 0.444 96 K N -0.505 119.815 120.400 -0.133 0.000 2.152 96 K HA -0.180 4.138 4.320 -0.003 0.000 0.206 96 K C 2.156 178.804 176.600 0.079 0.000 1.048 96 K CA 1.688 57.895 56.287 -0.132 0.000 0.933 96 K CB -0.105 32.165 32.500 -0.383 0.000 0.721 96 K HN 0.556 nan 8.250 nan 0.000 0.447 97 K N 1.207 121.604 120.400 -0.006 0.000 2.076 97 K HA -0.038 4.280 4.320 -0.003 0.000 0.204 97 K C 1.973 178.507 176.600 -0.109 0.000 1.051 97 K CA 0.779 57.072 56.287 0.010 0.000 0.949 97 K CB 0.055 32.582 32.500 0.045 0.000 0.726 97 K HN 0.003 nan 8.250 nan 0.000 0.443 98 I N 0.679 121.020 120.570 -0.382 0.000 2.163 98 I HA -0.249 3.919 4.170 -0.003 0.000 0.243 98 I C 2.243 178.204 176.117 -0.260 0.000 1.085 98 I CA 0.920 61.824 61.300 -0.661 0.000 1.347 98 I CB -0.213 37.167 38.000 -1.034 0.000 1.044 98 I HN 0.067 nan 8.210 nan 0.000 0.408 99 V N 0.066 120.004 119.914 0.040 0.000 2.913 99 V HA -0.174 3.945 4.120 -0.003 0.000 0.260 99 V C 1.767 177.944 176.094 0.139 0.000 1.098 99 V CA 1.948 64.350 62.300 0.169 0.000 1.121 99 V CB -0.165 31.941 31.823 0.470 0.000 0.714 99 V HN 0.382 nan 8.190 nan 0.000 0.487 100 S N -0.717 115.057 115.700 0.125 0.000 2.582 100 S HA 0.122 4.590 4.470 -0.003 0.000 0.234 100 S C 0.900 175.542 174.600 0.070 0.000 0.961 100 S CA 0.149 58.415 58.200 0.109 0.000 0.953 100 S CB 0.151 63.432 63.200 0.134 0.000 0.800 100 S HN 0.625 nan 8.310 nan 0.000 0.471 101 D N 1.307 121.732 120.400 0.042 0.000 2.336 101 D HA 0.289 4.927 4.640 -0.003 0.000 0.228 101 D C 1.339 177.653 176.300 0.023 0.000 1.120 101 D CA 0.534 54.569 54.000 0.058 0.000 0.839 101 D CB -0.296 40.574 40.800 0.117 0.000 0.932 101 D HN 0.424 nan 8.370 nan 0.000 0.509 102 G N 0.539 109.350 108.800 0.019 0.000 2.159 102 G HA2 -0.239 3.720 3.960 -0.003 0.000 0.227 102 G HA3 -0.239 3.720 3.960 -0.003 0.000 0.227 102 G C 0.789 175.692 174.900 0.004 0.000 0.986 102 G CA -0.048 45.058 45.100 0.010 0.000 0.651 102 G HN 0.371 nan 8.290 nan 0.000 0.523 103 N N 0.349 119.046 118.700 -0.005 0.000 2.143 103 N HA 0.356 5.094 4.740 -0.003 0.000 0.229 103 N C 1.441 176.954 175.510 0.006 0.000 1.294 103 N CA 1.114 54.161 53.050 -0.005 0.000 0.883 103 N CB 1.257 39.717 38.487 -0.044 0.000 1.148 103 N HN 1.368 nan 8.380 nan 0.000 0.511 104 G N 2.179 110.995 108.800 0.027 0.000 2.574 104 G HA2 -0.346 3.612 3.960 -0.003 0.000 0.282 104 G HA3 -0.346 3.612 3.960 -0.003 0.000 0.282 104 G C 0.725 175.492 174.900 -0.222 0.000 1.257 104 G CA 0.388 45.514 45.100 0.043 0.000 0.956 104 G HN 0.216 nan 8.290 nan 0.000 0.560 105 M N 1.451 120.648 119.600 -0.671 0.000 2.618 105 M HA 0.050 4.529 4.480 -0.003 0.000 0.240 105 M C 1.919 177.998 176.300 -0.368 0.000 1.123 105 M CA 0.319 55.064 55.300 -0.925 0.000 1.060 105 M CB -0.316 30.790 32.600 -2.491 0.000 1.535 105 M HN 0.462 nan 8.290 nan 0.000 0.507 106 N N 1.133 119.793 118.700 -0.066 0.000 2.519 106 N HA -0.076 4.662 4.740 -0.003 0.000 0.186 106 N C 1.602 177.150 175.510 0.062 0.000 1.062 106 N CA 0.960 54.129 53.050 0.199 0.000 0.910 106 N CB 0.008 38.596 38.487 0.169 0.000 0.958 106 N HN 0.368 nan 8.380 nan 0.000 0.445 107 A N 0.181 122.919 122.820 -0.136 0.000 2.019 107 A HA -0.103 4.215 4.320 -0.003 0.000 0.219 107 A C 0.684 178.040 177.584 -0.381 0.000 1.164 107 A CA 0.546 52.359 52.037 -0.373 0.000 0.644 107 A CB -0.193 18.333 19.000 -0.790 0.000 0.805 107 A HN 0.282 nan 8.150 nan 0.000 0.449 108 W N -0.096 121.191 121.300 -0.023 0.000 2.311 108 W HA 0.358 5.017 4.660 -0.001 0.000 0.317 108 W C 1.068 177.664 176.519 0.128 0.000 1.065 108 W CA -0.800 56.569 57.345 0.041 0.000 1.364 108 W CB 1.064 30.522 29.460 -0.003 0.000 1.233 108 W HN 0.042 nan 8.180 nan 0.000 0.409 109 V N 4.798 124.854 119.914 0.237 0.000 2.392 109 V HA -0.308 3.811 4.120 -0.003 0.000 0.249 109 V C 2.021 178.212 176.094 0.162 0.000 1.059 109 V CA 2.967 65.370 62.300 0.172 0.000 1.051 109 V CB -0.303 31.584 31.823 0.106 0.000 0.658 109 V HN 0.599 nan 8.190 nan 0.000 0.455 110 A N -1.307 121.630 122.820 0.194 0.000 1.969 110 A HA -0.234 4.084 4.320 -0.003 0.000 0.218 110 A C 1.914 179.570 177.584 0.119 0.000 1.169 110 A CA 1.678 53.792 52.037 0.128 0.000 0.635 110 A CB -0.954 18.146 19.000 0.167 0.000 0.810 110 A HN 0.871 nan 8.150 nan 0.000 0.445 111 W N 0.765 122.092 121.300 0.045 0.000 2.379 111 W HA -0.145 4.513 4.660 -0.003 0.000 0.307 111 W C 2.308 178.814 176.519 -0.022 0.000 1.200 111 W CA 1.821 59.155 57.345 -0.019 0.000 1.297 111 W CB -0.109 29.315 29.460 -0.060 0.000 1.140 111 W HN 0.230 nan 8.180 nan 0.000 0.507 112 R N 0.785 121.340 120.500 0.091 0.000 2.081 112 R HA -0.175 4.164 4.340 -0.003 0.000 0.235 112 R C 1.489 177.650 176.300 -0.231 0.000 1.131 112 R CA 1.949 57.971 56.100 -0.129 0.000 0.960 112 R CB -1.107 29.270 30.300 0.129 0.000 0.856 112 R HN 0.252 nan 8.270 nan 0.000 0.436 113 N N 0.411 119.024 118.700 -0.146 0.000 2.354 113 N HA -0.042 4.696 4.740 -0.003 0.000 0.179 113 N C 1.243 176.598 175.510 -0.258 0.000 1.021 113 N CA 0.898 53.847 53.050 -0.169 0.000 0.887 113 N CB 0.072 38.489 38.487 -0.116 0.000 0.974 113 N HN 0.314 nan 8.380 nan 0.000 0.437 114 R N -1.419 118.881 120.500 -0.335 0.000 2.469 114 R HA 0.310 4.648 4.340 -0.003 0.000 0.250 114 R C 0.890 177.000 176.300 -0.316 0.000 0.909 114 R CA 0.068 55.907 56.100 -0.435 0.000 1.050 114 R CB 0.531 30.291 30.300 -0.900 0.000 1.256 114 R HN 0.169 nan 8.270 nan 0.000 0.550 115 c N 0.369 118.716 118.600 -0.422 0.000 2.553 115 c HA 0.197 4.766 4.570 -0.003 0.000 0.447 115 c C 1.055 174.793 174.090 -0.587 0.000 1.351 115 c CA -0.531 55.546 56.329 -0.420 0.000 2.354 115 c CB 0.037 42.238 42.510 -0.515 0.000 2.905 115 c HN 0.242 nan 8.230 nan 0.000 0.554 116 K N 1.360 121.107 120.400 -1.088 0.000 2.504 116 K HA 0.272 4.590 4.320 -0.003 0.000 0.278 116 K C 1.249 177.637 176.600 -0.354 0.000 1.025 116 K CA 1.310 57.057 56.287 -0.900 0.000 1.093 116 K CB -0.203 31.703 32.500 -0.990 0.000 0.873 116 K HN 0.683 nan 8.250 nan 0.000 0.483 117 G N 2.399 111.096 108.800 -0.171 0.000 2.212 117 G HA2 -0.338 3.620 3.960 -0.003 0.000 0.266 117 G HA3 -0.338 3.620 3.960 -0.003 0.000 0.266 117 G C 0.292 175.166 174.900 -0.043 0.000 0.978 117 G CA 0.856 45.912 45.100 -0.074 0.000 0.632 117 G HN 0.854 nan 8.290 nan 0.000 0.537 118 T N -2.060 112.466 114.554 -0.046 0.000 2.810 118 T HA 0.507 4.855 4.350 -0.003 0.000 0.277 118 T C 0.099 174.836 174.700 0.061 0.000 0.973 118 T CA 0.368 62.475 62.100 0.011 0.000 0.949 118 T CB 1.713 70.606 68.868 0.040 0.000 1.075 118 T HN 0.153 nan 8.240 nan 0.000 0.537 119 D N 0.874 121.315 120.400 0.070 0.000 2.558 119 D HA 0.154 4.793 4.640 -0.003 0.000 0.221 119 D C 1.523 177.904 176.300 0.134 0.000 1.143 119 D CA -0.497 53.547 54.000 0.073 0.000 1.010 119 D CB -0.419 40.398 40.800 0.029 0.000 1.068 119 D HN 0.502 nan 8.370 nan 0.000 0.511 120 V N 1.026 121.065 119.914 0.208 0.000 3.078 120 V HA -0.183 3.936 4.120 -0.003 0.000 0.265 120 V C 1.966 178.254 176.094 0.322 0.000 1.122 120 V CA 1.072 63.597 62.300 0.374 0.000 1.141 120 V CB -0.801 31.221 31.823 0.332 0.000 0.735 120 V HN 0.434 nan 8.190 nan 0.000 0.498 121 Q N 0.421 120.324 119.800 0.173 0.000 2.291 121 Q HA -0.116 4.223 4.340 -0.003 0.000 0.206 121 Q C 2.329 178.371 176.000 0.070 0.000 0.976 121 Q CA 1.496 57.374 55.803 0.124 0.000 0.875 121 Q CB -0.257 28.528 28.738 0.077 0.000 0.927 121 Q HN 0.803 nan 8.270 nan 0.000 0.450 122 A N -0.308 122.501 122.820 -0.018 0.000 1.972 122 A HA -0.181 4.138 4.320 -0.003 0.000 0.219 122 A C 1.270 178.711 177.584 -0.238 0.000 1.169 122 A CA 0.967 52.894 52.037 -0.183 0.000 0.635 122 A CB -0.974 17.823 19.000 -0.337 0.000 0.810 122 A HN 0.582 nan 8.150 nan 0.000 0.446 123 W N -1.462 119.883 121.300 0.075 0.000 2.721 123 W HA 0.098 4.757 4.660 -0.002 0.000 0.245 123 W C 1.206 177.764 176.519 0.065 0.000 1.276 123 W CA 0.164 57.559 57.345 0.084 0.000 1.342 123 W CB -0.102 29.422 29.460 0.107 0.000 1.135 123 W HN 0.235 nan 8.180 nan 0.000 0.654 124 I N 0.252 120.933 120.570 0.185 0.000 3.976 124 I HA 0.074 4.242 4.170 -0.003 0.000 0.337 124 I C 1.343 177.497 176.117 0.062 0.000 1.359 124 I CA -0.408 60.968 61.300 0.126 0.000 1.098 124 I CB -0.503 37.571 38.000 0.124 0.000 1.027 124 I HN -0.181 nan 8.210 nan 0.000 0.394 125 R N 0.226 120.742 120.500 0.027 0.000 2.623 125 R HA 0.378 4.717 4.340 -0.003 0.000 0.271 125 R C 1.146 177.452 176.300 0.010 0.000 1.043 125 R CA 0.768 56.870 56.100 0.002 0.000 1.083 125 R CB 0.009 30.287 30.300 -0.036 0.000 0.974 125 R HN 0.206 nan 8.270 nan 0.000 0.436 126 G N 1.672 110.477 108.800 0.008 0.000 2.245 126 G HA2 -0.348 3.610 3.960 -0.003 0.000 0.264 126 G HA3 -0.348 3.610 3.960 -0.003 0.000 0.264 126 G C 0.093 175.002 174.900 0.015 0.000 0.985 126 G CA 0.285 45.390 45.100 0.009 0.000 0.625 126 G HN 0.777 nan 8.290 nan 0.000 0.536 127 C N 1.092 120.404 119.300 0.021 0.000 2.593 127 C HA 0.626 5.085 4.460 -0.003 0.000 0.409 127 C C 0.903 175.904 174.990 0.017 0.000 1.304 127 C CA -0.620 58.410 59.018 0.021 0.000 2.007 127 C CB 0.542 28.299 27.740 0.028 0.000 2.614 127 C HN 0.487 nan 8.230 nan 0.000 0.585 128 R N 2.939 123.447 120.500 0.013 0.000 2.755 128 R HA 0.535 4.874 4.340 -0.003 0.000 0.268 128 R C -0.417 175.889 176.300 0.011 0.000 1.295 128 R CA 0.123 56.230 56.100 0.011 0.000 1.379 128 R CB -0.380 29.925 30.300 0.008 0.000 1.170 128 R HN 0.625 nan 8.270 nan 0.000 0.584 129 L N 0.000 121.231 121.223 0.014 0.000 2.949 129 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 129 L CA 0.000 54.847 54.840 0.012 0.000 0.813 129 L CB 0.000 42.071 42.059 0.020 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502