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 1v8p_1_H DATA FIRST_RESID 2 DATA SEQUENCE AVEYLVDASA LYALAAHYDK WIKHREKLAI LHLTIYEAGN ALWKEARLGR DATA SEQUENCE VDWAAASRHL KKVLSSFKVL EDPPLDEVLR VAVERGLTFY DASYAYVAES DATA SEQUENCE SGLVLVTQDR ELLAKTKGAI DVETLLVRLA AQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.595 177.584 0.019 0.000 1.274 2 A CA 0.000 52.046 52.037 0.015 0.000 0.836 2 A CB 0.000 19.002 19.000 0.003 0.000 0.831 3 V N 2.889 122.815 119.914 0.019 0.000 2.585 3 V HA 0.143 4.264 4.120 0.000 0.000 0.296 3 V C 1.038 177.118 176.094 -0.024 0.000 1.035 3 V CA 1.010 63.326 62.300 0.028 0.000 1.084 3 V CB 0.928 32.775 31.823 0.039 0.000 0.953 3 V HN 1.050 nan 8.190 nan 0.000 0.483 4 E N 2.546 122.719 120.200 -0.045 0.000 2.332 4 E HA 0.170 4.520 4.350 0.000 0.000 0.202 4 E C -0.808 175.540 176.600 -0.421 0.000 0.877 4 E CA 0.276 56.504 56.400 -0.286 0.000 0.979 4 E CB 0.705 30.138 29.700 -0.445 0.000 0.969 4 E HN 0.719 nan 8.360 nan 0.000 0.495 5 Y N 0.346 120.660 120.300 0.022 0.000 2.485 5 Y HA 0.445 4.995 4.550 0.000 0.000 0.345 5 Y C -0.579 175.351 175.900 0.051 0.000 0.998 5 Y CA -1.306 56.810 58.100 0.027 0.000 1.059 5 Y CB 1.492 39.963 38.460 0.018 0.000 1.234 5 Y HN -0.098 nan 8.280 nan 0.000 0.461 6 L N 3.305 124.655 121.223 0.212 0.000 2.298 6 L HA 0.685 5.025 4.340 0.000 0.000 0.284 6 L C -1.285 175.677 176.870 0.153 0.000 1.013 6 L CA -0.721 54.222 54.840 0.171 0.000 0.824 6 L CB 0.966 43.114 42.059 0.149 0.000 1.221 6 L HN 0.457 nan 8.230 nan 0.000 0.418 7 V N 5.047 125.032 119.914 0.118 0.000 2.407 7 V HA 0.393 4.513 4.120 0.000 0.000 0.278 7 V C -0.005 176.051 176.094 -0.064 0.000 1.037 7 V CA -0.710 61.590 62.300 -0.000 0.000 0.900 7 V CB 1.228 33.022 31.823 -0.048 0.000 0.983 7 V HN 0.880 nan 8.190 nan 0.000 0.459 8 D N 4.604 124.866 120.400 -0.230 0.000 2.506 8 D HA 0.424 5.064 4.640 0.000 0.000 0.272 8 D C 1.141 177.242 176.300 -0.333 0.000 1.214 8 D CA -0.027 53.632 54.000 -0.568 0.000 1.067 8 D CB 1.463 41.642 40.800 -1.035 0.000 1.117 8 D HN 0.416 nan 8.370 nan 0.000 0.578 9 A N 0.038 122.664 122.820 -0.322 0.000 1.902 9 A HA -0.139 4.182 4.320 0.000 0.000 0.217 9 A C 2.180 179.698 177.584 -0.111 0.000 1.181 9 A CA 2.624 54.569 52.037 -0.153 0.000 0.623 9 A CB -1.232 17.703 19.000 -0.108 0.000 0.818 9 A HN 0.669 nan 8.150 nan 0.000 0.443 10 S N 0.245 115.858 115.700 -0.146 0.000 2.383 10 S HA 0.037 4.507 4.470 0.000 0.000 0.227 10 S C 2.100 176.685 174.600 -0.025 0.000 1.026 10 S CA 1.327 59.480 58.200 -0.078 0.000 0.981 10 S CB -0.689 62.456 63.200 -0.091 0.000 0.818 10 S HN 0.862 nan 8.310 nan 0.000 0.472 11 A N 2.592 125.363 122.820 -0.082 0.000 1.873 11 A HA 0.116 4.436 4.320 0.000 0.000 0.215 11 A C 2.272 179.819 177.584 -0.062 0.000 1.186 11 A CA 1.386 53.383 52.037 -0.067 0.000 0.616 11 A CB -0.938 18.000 19.000 -0.104 0.000 0.823 11 A HN 0.488 nan 8.150 nan 0.000 0.442 12 L N -1.456 119.696 121.223 -0.118 0.000 2.042 12 L HA -0.204 4.136 4.340 0.000 0.000 0.210 12 L C 2.257 179.114 176.870 -0.022 0.000 1.076 12 L CA 2.435 57.173 54.840 -0.170 0.000 0.749 12 L CB -1.367 40.522 42.059 -0.284 0.000 0.893 12 L HN 0.519 nan 8.230 nan 0.000 0.432 13 Y N 0.570 120.816 120.300 -0.091 0.000 2.181 13 Y HA -0.225 4.325 4.550 0.000 0.000 0.288 13 Y C 2.629 178.533 175.900 0.007 0.000 1.146 13 Y CA 2.143 60.223 58.100 -0.033 0.000 1.164 13 Y CB -0.412 38.030 38.460 -0.030 0.000 0.982 13 Y HN 0.313 nan 8.280 nan 0.000 0.515 14 A N -0.408 122.493 122.820 0.135 0.000 1.898 14 A HA -0.124 4.196 4.320 0.000 0.000 0.216 14 A C 2.180 179.827 177.584 0.104 0.000 1.181 14 A CA 1.507 53.605 52.037 0.102 0.000 0.620 14 A CB -1.085 17.984 19.000 0.115 0.000 0.819 14 A HN 0.481 nan 8.150 nan 0.000 0.442 15 L N -0.492 120.793 121.223 0.104 0.000 2.353 15 L HA -0.157 4.184 4.340 0.000 0.000 0.220 15 L C 2.773 179.865 176.870 0.370 0.000 1.133 15 L CA 0.608 55.560 54.840 0.188 0.000 0.798 15 L CB -0.443 41.532 42.059 -0.139 0.000 0.922 15 L HN 0.439 nan 8.230 nan 0.000 0.445 16 A N -0.036 122.901 122.820 0.196 0.000 2.178 16 A HA -0.010 4.310 4.320 0.000 0.000 0.218 16 A C 2.366 180.112 177.584 0.270 0.000 1.157 16 A CA 1.467 53.639 52.037 0.226 0.000 0.689 16 A CB -0.347 18.630 19.000 -0.039 0.000 0.787 16 A HN 0.404 nan 8.150 nan 0.000 0.465 17 A N -1.779 121.081 122.820 0.066 0.000 2.115 17 A HA 0.128 4.448 4.320 0.000 0.000 0.211 17 A C 1.137 178.620 177.584 -0.169 0.000 1.169 17 A CA 0.278 52.238 52.037 -0.129 0.000 0.787 17 A CB -0.188 18.599 19.000 -0.356 0.000 0.858 17 A HN 0.542 nan 8.150 nan 0.000 0.474 18 H N -1.520 117.745 119.070 0.326 0.000 2.507 18 H HA 0.156 4.713 4.556 0.000 0.000 0.271 18 H C 0.608 176.107 175.328 0.285 0.000 1.224 18 H CA -0.579 55.644 56.048 0.292 0.000 1.000 18 H CB -0.434 29.502 29.762 0.289 0.000 1.663 18 H HN 0.550 nan 8.280 nan 0.000 0.548 19 Y N 2.627 122.992 120.300 0.108 0.000 2.069 19 Y HA -0.320 4.230 4.550 0.000 0.000 0.278 19 Y C 1.721 177.197 175.900 -0.708 0.000 1.175 19 Y CA 1.950 59.807 58.100 -0.405 0.000 1.134 19 Y CB 0.079 38.444 38.460 -0.159 0.000 0.965 19 Y HN 0.227 nan 8.280 nan 0.000 0.498 20 D N 0.203 120.433 120.400 -0.282 0.000 2.133 20 D HA -0.238 4.403 4.640 0.000 0.000 0.192 20 D C 1.969 178.078 176.300 -0.319 0.000 1.001 20 D CA 2.099 55.915 54.000 -0.307 0.000 0.844 20 D CB -0.347 40.403 40.800 -0.084 0.000 0.944 20 D HN 0.482 nan 8.370 nan 0.000 0.447 21 K N 0.307 120.622 120.400 -0.142 0.000 2.218 21 K HA -0.140 4.180 4.320 0.000 0.000 0.205 21 K C 2.021 178.659 176.600 0.063 0.000 1.046 21 K CA 1.204 57.491 56.287 0.000 0.000 0.933 21 K CB -0.126 32.450 32.500 0.127 0.000 0.728 21 K HN 0.525 nan 8.250 nan 0.000 0.454 22 W N -0.086 121.188 121.300 -0.042 0.000 2.725 22 W HA 0.168 4.829 4.660 0.000 0.000 0.336 22 W C 0.830 177.236 176.519 -0.188 0.000 1.012 22 W CA -0.335 56.992 57.345 -0.030 0.000 1.566 22 W CB -0.338 29.111 29.460 -0.019 0.000 1.068 22 W HN -0.151 nan 8.180 nan 0.000 0.546 23 I N 2.251 122.319 120.570 -0.837 0.000 2.335 23 I HA -0.198 3.972 4.170 0.000 0.000 0.251 23 I C 2.424 178.332 176.117 -0.348 0.000 1.129 23 I CA 1.548 62.424 61.300 -0.706 0.000 1.402 23 I CB -1.421 35.988 38.000 -0.984 0.000 1.069 23 I HN -0.083 nan 8.210 nan 0.000 0.424 24 K N 0.502 120.669 120.400 -0.390 0.000 2.103 24 K HA -0.181 4.139 4.320 0.000 0.000 0.207 24 K C 1.497 177.832 176.600 -0.442 0.000 1.048 24 K CA 1.468 57.486 56.287 -0.448 0.000 0.930 24 K CB -0.141 31.988 32.500 -0.619 0.000 0.716 24 K HN 0.530 nan 8.250 nan 0.000 0.444 25 H N -0.138 118.926 119.070 -0.010 0.000 2.520 25 H HA 0.063 4.619 4.556 0.000 0.000 0.284 25 H C 1.446 176.796 175.328 0.036 0.000 1.037 25 H CA 0.302 56.369 56.048 0.030 0.000 1.168 25 H CB 0.293 30.090 29.762 0.058 0.000 1.497 25 H HN 0.338 nan 8.280 nan 0.000 0.547 26 R N 1.855 122.399 120.500 0.074 0.000 2.226 26 R HA -0.143 4.197 4.340 0.000 0.000 0.246 26 R C 1.145 177.444 176.300 -0.001 0.000 1.161 26 R CA 1.631 57.734 56.100 0.006 0.000 0.997 26 R CB -0.154 30.126 30.300 -0.034 0.000 0.870 26 R HN 0.236 nan 8.270 nan 0.000 0.465 27 E N 1.522 121.742 120.200 0.034 0.000 2.418 27 E HA -0.124 4.226 4.350 0.000 0.000 0.197 27 E C 0.898 177.541 176.600 0.070 0.000 1.026 27 E CA 0.894 57.319 56.400 0.042 0.000 0.862 27 E CB -0.034 29.687 29.700 0.035 0.000 0.799 27 E HN 0.531 nan 8.360 nan 0.000 0.518 28 K N 0.158 120.624 120.400 0.110 0.000 2.379 28 K HA 0.150 4.471 4.320 0.000 0.000 0.194 28 K C -0.016 176.705 176.600 0.201 0.000 1.031 28 K CA -0.070 56.311 56.287 0.156 0.000 1.037 28 K CB 0.477 33.113 32.500 0.227 0.000 0.824 28 K HN -0.016 nan 8.250 nan 0.000 0.516 29 L N 0.811 122.115 121.223 0.136 0.000 2.309 29 L HA 0.548 4.888 4.340 0.000 0.000 0.282 29 L C -0.106 176.896 176.870 0.221 0.000 1.036 29 L CA -0.734 54.204 54.840 0.163 0.000 0.806 29 L CB 0.954 43.015 42.059 0.003 0.000 1.220 29 L HN -0.079 nan 8.230 nan 0.000 0.429 30 A N 4.253 127.240 122.820 0.277 0.000 2.515 30 A HA 0.955 5.275 4.320 0.000 0.000 0.296 30 A C -0.518 177.190 177.584 0.206 0.000 1.094 30 A CA -0.476 51.704 52.037 0.238 0.000 0.718 30 A CB 2.208 21.289 19.000 0.134 0.000 1.307 30 A HN 0.703 nan 8.150 nan 0.000 0.408 31 I N -1.908 118.734 120.570 0.119 0.000 3.457 31 I HA 0.779 4.949 4.170 0.000 0.000 0.307 31 I C -1.228 174.891 176.117 0.002 0.000 1.138 31 I CA -1.224 60.097 61.300 0.035 0.000 0.974 31 I CB 1.604 39.530 38.000 -0.124 0.000 1.324 31 I HN 0.536 nan 8.210 nan 0.000 0.485 32 L N 0.339 121.562 121.223 -0.001 0.000 2.286 32 L HA 0.483 4.824 4.340 0.000 0.000 0.265 32 L C 1.179 178.021 176.870 -0.047 0.000 1.012 32 L CA -0.938 53.864 54.840 -0.064 0.000 0.818 32 L CB 1.286 43.274 42.059 -0.119 0.000 1.337 32 L HN 0.570 nan 8.230 nan 0.000 0.438 33 H N 0.311 119.425 119.070 0.073 0.000 2.456 33 H HA -0.077 4.479 4.556 0.000 0.000 0.296 33 H C 1.912 177.366 175.328 0.211 0.000 1.079 33 H CA 1.270 57.395 56.048 0.128 0.000 1.322 33 H CB 0.464 30.324 29.762 0.162 0.000 1.388 33 H HN 0.451 nan 8.280 nan 0.000 0.538 34 L N 0.646 122.040 121.223 0.285 0.000 2.042 34 L HA -0.181 4.159 4.340 0.000 0.000 0.210 34 L C 2.115 179.133 176.870 0.246 0.000 1.076 34 L CA 1.462 56.475 54.840 0.289 0.000 0.749 34 L CB -0.476 41.676 42.059 0.154 0.000 0.893 34 L HN 0.240 nan 8.230 nan 0.000 0.432 35 T N 0.420 115.084 114.554 0.184 0.000 2.760 35 T HA -0.245 4.105 4.350 0.000 0.000 0.269 35 T C 1.817 176.519 174.700 0.005 0.000 1.047 35 T CA 1.674 63.846 62.100 0.121 0.000 1.139 35 T CB -0.297 68.604 68.868 0.056 0.000 0.855 35 T HN 0.316 nan 8.240 nan 0.000 0.471 36 I N -0.292 120.240 120.570 -0.064 0.000 2.142 36 I HA -0.174 3.997 4.170 0.000 0.000 0.240 36 I C 2.147 178.115 176.117 -0.249 0.000 1.078 36 I CA 1.644 62.810 61.300 -0.224 0.000 1.343 36 I CB -0.497 37.243 38.000 -0.432 0.000 1.046 36 I HN 0.269 nan 8.210 nan 0.000 0.405 37 Y N 0.984 121.292 120.300 0.013 0.000 2.242 37 Y HA -0.168 4.382 4.550 0.000 0.000 0.291 37 Y C 2.560 178.437 175.900 -0.039 0.000 1.137 37 Y CA 1.014 59.103 58.100 -0.018 0.000 1.181 37 Y CB -0.521 37.917 38.460 -0.035 0.000 0.989 37 Y HN 0.160 nan 8.280 nan 0.000 0.527 38 E N 0.104 120.354 120.200 0.084 0.000 2.106 38 E HA -0.186 4.164 4.350 0.000 0.000 0.192 38 E C 2.403 178.997 176.600 -0.010 0.000 0.984 38 E CA 0.871 57.270 56.400 -0.002 0.000 0.806 38 E CB -0.220 29.471 29.700 -0.016 0.000 0.750 38 E HN 0.481 nan 8.360 nan 0.000 0.458 39 A N 1.008 123.837 122.820 0.015 0.000 1.898 39 A HA -0.074 4.246 4.320 0.000 0.000 0.216 39 A C 2.417 180.070 177.584 0.115 0.000 1.181 39 A CA 1.598 53.682 52.037 0.077 0.000 0.620 39 A CB -1.086 17.971 19.000 0.095 0.000 0.819 39 A HN 0.363 nan 8.150 nan 0.000 0.442 40 G N -0.140 108.703 108.800 0.072 0.000 2.440 40 G HA2 -0.327 3.634 3.960 0.000 0.000 0.218 40 G HA3 -0.327 3.634 3.960 0.000 0.000 0.218 40 G C 1.558 176.546 174.900 0.146 0.000 1.154 40 G CA 1.081 46.240 45.100 0.097 0.000 0.767 40 G HN 0.593 nan 8.290 nan 0.000 0.552 41 N N 0.993 119.761 118.700 0.113 0.000 2.244 41 N HA -0.064 4.676 4.740 0.000 0.000 0.183 41 N C 2.518 178.169 175.510 0.235 0.000 1.016 41 N CA 1.068 54.232 53.050 0.190 0.000 0.866 41 N CB -0.097 38.447 38.487 0.095 0.000 0.980 41 N HN 0.265 nan 8.380 nan 0.000 0.430 42 A N 1.506 124.361 122.820 0.059 0.000 1.930 42 A HA -0.064 4.256 4.320 0.000 0.000 0.217 42 A C 2.268 179.865 177.584 0.023 0.000 1.175 42 A CA 0.613 52.596 52.037 -0.090 0.000 0.627 42 A CB -0.626 18.105 19.000 -0.447 0.000 0.815 42 A HN 0.362 nan 8.150 nan 0.000 0.443 43 L N -1.803 119.531 121.223 0.185 0.000 2.156 43 L HA -0.126 4.214 4.340 0.000 0.000 0.208 43 L C 2.387 179.359 176.870 0.170 0.000 1.095 43 L CA 1.572 56.569 54.840 0.262 0.000 0.770 43 L CB -0.297 41.945 42.059 0.305 0.000 0.914 43 L HN 0.780 nan 8.230 nan 0.000 0.439 44 W N 1.373 122.671 121.300 -0.003 0.000 2.363 44 W HA -0.230 4.430 4.660 0.001 0.000 0.296 44 W C 2.268 178.737 176.519 -0.084 0.000 1.212 44 W CA 1.524 58.822 57.345 -0.079 0.000 1.260 44 W CB -0.097 29.318 29.460 -0.075 0.000 1.131 44 W HN -0.085 nan 8.180 nan 0.000 0.530 45 K N 0.067 120.295 120.400 -0.286 0.000 2.148 45 K HA -0.166 4.154 4.320 0.000 0.000 0.204 45 K C 1.843 178.239 176.600 -0.340 0.000 1.050 45 K CA 1.832 57.822 56.287 -0.495 0.000 0.942 45 K CB -0.229 32.134 32.500 -0.228 0.000 0.724 45 K HN 0.319 nan 8.250 nan 0.000 0.446 46 E N 0.443 120.545 120.200 -0.164 0.000 2.112 46 E HA -0.103 4.247 4.350 0.000 0.000 0.190 46 E C 2.057 178.591 176.600 -0.110 0.000 0.979 46 E CA 0.741 57.094 56.400 -0.079 0.000 0.814 46 E CB -0.024 29.703 29.700 0.046 0.000 0.762 46 E HN 0.283 nan 8.360 nan 0.000 0.460 47 A N 1.768 124.487 122.820 -0.169 0.000 1.902 47 A HA -0.178 4.142 4.320 0.000 0.000 0.217 47 A C 2.114 179.509 177.584 -0.316 0.000 1.181 47 A CA 1.109 52.992 52.037 -0.258 0.000 0.623 47 A CB -0.304 18.363 19.000 -0.555 0.000 0.818 47 A HN -0.004 nan 8.150 nan 0.000 0.443 48 R N -0.508 119.706 120.500 -0.475 0.000 2.152 48 R HA 0.020 4.360 4.340 0.000 0.000 0.232 48 R C 1.322 177.461 176.300 -0.269 0.000 1.117 48 R CA 0.952 56.779 56.100 -0.455 0.000 0.981 48 R CB -0.618 29.230 30.300 -0.754 0.000 0.870 48 R HN 0.594 nan 8.270 nan 0.000 0.451 49 L N -0.833 120.259 121.223 -0.219 0.000 2.653 49 L HA 0.215 4.555 4.340 0.000 0.000 0.231 49 L C 0.950 177.780 176.870 -0.067 0.000 1.153 49 L CA 0.432 55.194 54.840 -0.130 0.000 0.933 49 L CB 0.495 42.483 42.059 -0.118 0.000 1.175 49 L HN 0.340 nan 8.230 nan 0.000 0.473 50 G N 0.523 109.294 108.800 -0.049 0.000 2.184 50 G HA2 -0.261 3.699 3.960 0.000 0.000 0.206 50 G HA3 -0.261 3.699 3.960 0.000 0.000 0.206 50 G C 0.392 175.325 174.900 0.056 0.000 0.995 50 G CA -0.374 44.730 45.100 0.007 0.000 0.651 50 G HN 0.331 nan 8.290 nan 0.000 0.511 51 R N 1.023 121.566 120.500 0.073 0.000 2.404 51 R HA 0.413 4.754 4.340 0.000 0.000 0.315 51 R C 1.673 178.117 176.300 0.240 0.000 1.032 51 R CA 0.353 56.531 56.100 0.130 0.000 0.992 51 R CB 0.557 30.942 30.300 0.141 0.000 0.959 51 R HN 0.101 nan 8.270 nan 0.000 0.428 52 V N 3.201 123.204 119.914 0.149 0.000 2.379 52 V HA -0.172 3.948 4.120 0.000 0.000 0.245 52 V C 1.216 177.308 176.094 -0.004 0.000 1.044 52 V CA 1.874 64.240 62.300 0.109 0.000 1.036 52 V CB -0.496 31.349 31.823 0.038 0.000 0.664 52 V HN 0.873 nan 8.190 nan 0.000 0.453 53 D N 0.320 120.717 120.400 -0.005 0.000 2.519 53 D HA -0.105 4.535 4.640 0.000 0.000 0.238 53 D C 1.643 177.911 176.300 -0.054 0.000 1.192 53 D CA -0.285 53.659 54.000 -0.094 0.000 0.835 53 D CB -0.782 39.988 40.800 -0.051 0.000 0.975 53 D HN 0.776 nan 8.370 nan 0.000 0.490 54 W N 0.236 121.550 121.300 0.024 0.000 2.388 54 W HA 0.020 4.680 4.660 0.000 0.000 0.294 54 W C 1.382 177.928 176.519 0.045 0.000 1.212 54 W CA 0.749 58.118 57.345 0.041 0.000 1.271 54 W CB -1.023 28.466 29.460 0.049 0.000 1.126 54 W HN 0.104 nan 8.180 nan 0.000 0.535 55 A N 2.111 124.553 122.820 -0.631 0.000 1.877 55 A HA -0.033 4.288 4.320 0.000 0.000 0.216 55 A C 2.402 179.896 177.584 -0.149 0.000 1.186 55 A CA 3.131 54.874 52.037 -0.490 0.000 0.620 55 A CB -1.255 17.254 19.000 -0.818 0.000 0.822 55 A HN 0.345 nan 8.150 nan 0.000 0.443 56 A N -0.276 122.444 122.820 -0.168 0.000 1.873 56 A HA 0.208 4.528 4.320 0.000 0.000 0.215 56 A C 2.504 180.092 177.584 0.007 0.000 1.186 56 A CA 2.036 54.027 52.037 -0.076 0.000 0.616 56 A CB -1.105 17.838 19.000 -0.096 0.000 0.823 56 A HN 1.153 nan 8.150 nan 0.000 0.442 57 A N 0.337 123.178 122.820 0.035 0.000 2.076 57 A HA -0.089 4.231 4.320 0.000 0.000 0.220 57 A C 2.441 180.101 177.584 0.126 0.000 1.160 57 A CA 2.268 54.361 52.037 0.094 0.000 0.653 57 A CB -0.847 18.217 19.000 0.108 0.000 0.801 57 A HN 0.978 nan 8.150 nan 0.000 0.455 58 S N -0.091 115.696 115.700 0.144 0.000 2.387 58 S HA -0.137 4.333 4.470 0.000 0.000 0.226 58 S C 1.988 176.643 174.600 0.092 0.000 1.026 58 S CA 0.928 59.219 58.200 0.151 0.000 0.972 58 S CB -0.427 62.911 63.200 0.229 0.000 0.814 58 S HN 0.647 nan 8.310 nan 0.000 0.477 59 R N 0.160 120.704 120.500 0.073 0.000 2.092 59 R HA -0.061 4.279 4.340 0.000 0.000 0.231 59 R C 2.475 178.808 176.300 0.055 0.000 1.119 59 R CA 1.539 57.669 56.100 0.050 0.000 0.970 59 R CB -0.696 29.620 30.300 0.028 0.000 0.864 59 R HN 0.602 nan 8.270 nan 0.000 0.440 60 H N 1.245 120.294 119.070 -0.034 0.000 2.321 60 H HA -0.048 4.508 4.556 0.000 0.000 0.300 60 H C 1.931 177.240 175.328 -0.031 0.000 1.087 60 H CA 1.472 57.481 56.048 -0.065 0.000 1.319 60 H CB -0.292 29.420 29.762 -0.083 0.000 1.379 60 H HN 0.064 nan 8.280 nan 0.000 0.501 61 L N 0.139 121.279 121.223 -0.139 0.000 2.042 61 L HA -0.196 4.144 4.340 0.000 0.000 0.210 61 L C 2.637 179.462 176.870 -0.077 0.000 1.076 61 L CA 1.832 56.580 54.840 -0.153 0.000 0.749 61 L CB -0.387 41.653 42.059 -0.032 0.000 0.893 61 L HN 0.337 nan 8.230 nan 0.000 0.432 62 K N 0.238 120.623 120.400 -0.024 0.000 2.009 62 K HA -0.296 4.025 4.320 0.000 0.000 0.210 62 K C 2.250 178.860 176.600 0.017 0.000 1.049 62 K CA 1.965 58.255 56.287 0.005 0.000 0.929 62 K CB -0.116 32.397 32.500 0.021 0.000 0.714 62 K HN 0.154 nan 8.250 nan 0.000 0.440 63 K N 0.406 120.801 120.400 -0.007 0.000 2.032 63 K HA -0.139 4.181 4.320 0.000 0.000 0.209 63 K C 1.961 178.609 176.600 0.081 0.000 1.048 63 K CA 1.660 57.954 56.287 0.012 0.000 0.927 63 K CB -0.097 32.376 32.500 -0.045 0.000 0.712 63 K HN 0.039 nan 8.250 nan 0.000 0.441 64 V N 1.924 121.845 119.914 0.010 0.000 2.252 64 V HA -0.298 3.822 4.120 0.000 0.000 0.249 64 V C 2.413 178.779 176.094 0.454 0.000 1.056 64 V CA 1.938 64.402 62.300 0.273 0.000 1.022 64 V CB -0.437 31.445 31.823 0.098 0.000 0.641 64 V HN 0.340 nan 8.190 nan 0.000 0.445 65 L N 0.912 122.257 121.223 0.204 0.000 2.079 65 L HA -0.190 4.150 4.340 0.000 0.000 0.210 65 L C 2.667 179.711 176.870 0.289 0.000 1.081 65 L CA 1.906 56.838 54.840 0.155 0.000 0.752 65 L CB -0.746 41.314 42.059 0.002 0.000 0.896 65 L HN 0.579 nan 8.230 nan 0.000 0.433 66 S N -1.724 114.110 115.700 0.224 0.000 2.469 66 S HA -0.131 4.339 4.470 0.000 0.000 0.238 66 S C 1.904 176.647 174.600 0.238 0.000 0.998 66 S CA 1.239 59.553 58.200 0.190 0.000 0.957 66 S CB -0.340 62.937 63.200 0.127 0.000 0.764 66 S HN 0.358 nan 8.310 nan 0.000 0.514 67 S N 0.838 116.743 115.700 0.341 0.000 2.522 67 S HA 0.284 4.754 4.470 0.000 0.000 0.227 67 S C -0.003 174.643 174.600 0.078 0.000 0.986 67 S CA 0.160 58.492 58.200 0.220 0.000 0.929 67 S CB -0.311 63.066 63.200 0.295 0.000 0.769 67 S HN 0.540 nan 8.310 nan 0.000 0.529 68 F N 2.001 122.023 119.950 0.120 0.000 2.399 68 F HA 0.433 4.960 4.527 0.000 0.000 0.328 68 F C 0.658 176.483 175.800 0.041 0.000 1.084 68 F CA -1.328 56.712 58.000 0.068 0.000 1.053 68 F CB 0.617 39.627 39.000 0.017 0.000 1.209 68 F HN -0.316 nan 8.300 nan 0.000 0.502 69 K N 1.328 121.850 120.400 0.204 0.000 2.249 69 K HA 0.493 4.813 4.320 0.000 0.000 0.280 69 K C -1.019 175.636 176.600 0.092 0.000 1.033 69 K CA -0.507 55.849 56.287 0.116 0.000 0.946 69 K CB 1.300 33.850 32.500 0.084 0.000 1.005 69 K HN 0.321 nan 8.250 nan 0.000 0.469 70 V N 5.295 125.218 119.914 0.014 0.000 2.427 70 V HA 0.278 4.398 4.120 0.000 0.000 0.286 70 V C 0.209 176.245 176.094 -0.097 0.000 1.034 70 V CA -0.824 61.412 62.300 -0.107 0.000 0.893 70 V CB 0.957 32.600 31.823 -0.300 0.000 0.982 70 V HN 0.591 nan 8.190 nan 0.000 0.452 71 L N 2.989 124.164 121.223 -0.080 0.000 2.416 71 L HA 0.497 4.837 4.340 0.000 0.000 0.262 71 L C 0.601 177.482 176.870 0.019 0.000 1.093 71 L CA -0.694 54.138 54.840 -0.013 0.000 0.801 71 L CB 0.793 42.858 42.059 0.011 0.000 1.191 71 L HN 0.589 nan 8.230 nan 0.000 0.459 72 E N 0.531 120.778 120.200 0.078 0.000 2.415 72 E HA 0.000 4.351 4.350 0.000 0.000 0.262 72 E C -0.959 175.722 176.600 0.136 0.000 1.038 72 E CA -0.421 56.060 56.400 0.135 0.000 0.921 72 E CB 0.512 30.272 29.700 0.100 0.000 0.950 72 E HN 0.355 nan 8.360 nan 0.000 0.438 73 D N 3.354 123.857 120.400 0.172 0.000 2.443 73 D HA 0.086 4.726 4.640 0.000 0.000 0.239 73 D C -2.048 174.312 176.300 0.101 0.000 1.136 73 D CA -0.904 53.179 54.000 0.137 0.000 0.879 73 D CB 0.233 41.108 40.800 0.126 0.000 1.195 73 D HN 0.158 nan 8.370 nan 0.000 0.443 74 P HA 0.278 nan 4.420 nan 0.000 0.274 74 P C -2.556 174.761 177.300 0.029 0.000 1.256 74 P CA -1.119 62.035 63.100 0.089 0.000 0.795 74 P CB -0.077 31.670 31.700 0.077 0.000 1.038 75 P HA 0.188 nan 4.420 nan 0.000 0.282 75 P C 0.744 178.003 177.300 -0.068 0.000 1.274 75 P CA -0.216 62.858 63.100 -0.043 0.000 0.770 75 P CB 0.439 32.102 31.700 -0.062 0.000 0.867 76 L N 2.430 123.682 121.223 0.047 0.000 2.137 76 L HA -0.284 4.056 4.340 0.000 0.000 0.213 76 L C 1.689 178.616 176.870 0.095 0.000 1.085 76 L CA 1.874 56.827 54.840 0.189 0.000 0.760 76 L CB -0.296 41.820 42.059 0.096 0.000 0.893 76 L HN 0.332 nan 8.230 nan 0.000 0.434 77 D N -0.163 120.228 120.400 -0.016 0.000 2.156 77 D HA -0.253 4.388 4.640 0.000 0.000 0.190 77 D C 2.052 178.281 176.300 -0.118 0.000 0.998 77 D CA 1.878 55.847 54.000 -0.052 0.000 0.842 77 D CB -0.037 40.728 40.800 -0.059 0.000 0.974 77 D HN 0.364 nan 8.370 nan 0.000 0.447 78 E N -0.016 120.029 120.200 -0.259 0.000 2.058 78 E HA -0.130 4.220 4.350 0.000 0.000 0.194 78 E C 2.510 178.809 176.600 -0.502 0.000 0.997 78 E CA 0.694 56.821 56.400 -0.456 0.000 0.801 78 E CB -0.588 28.535 29.700 -0.962 0.000 0.746 78 E HN 0.246 nan 8.360 nan 0.000 0.450 79 V N 2.326 121.899 119.914 -0.570 0.000 2.282 79 V HA -0.257 3.863 4.120 0.000 0.000 0.249 79 V C 2.605 178.511 176.094 -0.313 0.000 1.057 79 V CA 1.544 63.534 62.300 -0.517 0.000 1.032 79 V CB -0.642 30.717 31.823 -0.774 0.000 0.645 79 V HN 0.243 nan 8.190 nan 0.000 0.447 80 L N -0.372 120.803 121.223 -0.080 0.000 2.042 80 L HA -0.242 4.098 4.340 0.000 0.000 0.210 80 L C 2.833 179.698 176.870 -0.009 0.000 1.076 80 L CA 1.991 56.872 54.840 0.069 0.000 0.749 80 L CB -0.402 41.734 42.059 0.129 0.000 0.893 80 L HN 0.324 nan 8.230 nan 0.000 0.432 81 R N -0.692 119.781 120.500 -0.045 0.000 2.073 81 R HA -0.161 4.179 4.340 0.000 0.000 0.234 81 R C 2.128 178.416 176.300 -0.021 0.000 1.134 81 R CA 1.826 57.908 56.100 -0.029 0.000 0.952 81 R CB -0.211 30.070 30.300 -0.033 0.000 0.850 81 R HN 0.240 nan 8.270 nan 0.000 0.433 82 V N 1.009 120.901 119.914 -0.037 0.000 2.332 82 V HA -0.255 3.865 4.120 0.000 0.000 0.248 82 V C 2.473 178.559 176.094 -0.013 0.000 1.055 82 V CA 1.975 64.272 62.300 -0.004 0.000 1.038 82 V CB -0.759 31.076 31.823 0.021 0.000 0.651 82 V HN 0.516 nan 8.190 nan 0.000 0.450 83 A N -0.318 122.478 122.820 -0.041 0.000 1.930 83 A HA -0.117 4.203 4.320 0.000 0.000 0.217 83 A C 2.358 179.944 177.584 0.004 0.000 1.175 83 A CA 1.892 53.916 52.037 -0.020 0.000 0.627 83 A CB -0.537 18.449 19.000 -0.022 0.000 0.815 83 A HN 0.354 nan 8.150 nan 0.000 0.443 84 V N -0.029 119.888 119.914 0.005 0.000 2.379 84 V HA -0.231 3.889 4.120 0.000 0.000 0.245 84 V C 2.361 178.460 176.094 0.008 0.000 1.044 84 V CA 2.212 64.517 62.300 0.009 0.000 1.036 84 V CB -0.838 30.990 31.823 0.008 0.000 0.664 84 V HN 0.624 nan 8.190 nan 0.000 0.453 85 E N 0.213 120.417 120.200 0.008 0.000 2.046 85 E HA -0.117 4.234 4.350 0.000 0.000 0.190 85 E C 2.168 178.775 176.600 0.012 0.000 0.982 85 E CA 0.909 57.315 56.400 0.010 0.000 0.800 85 E CB -0.098 29.609 29.700 0.012 0.000 0.756 85 E HN 0.528 nan 8.360 nan 0.000 0.449 86 R N -0.157 120.351 120.500 0.014 0.000 2.334 86 R HA 0.150 4.490 4.340 0.000 0.000 0.220 86 R C 0.662 176.972 176.300 0.016 0.000 0.917 86 R CA 0.435 56.545 56.100 0.016 0.000 1.073 86 R CB 0.567 30.878 30.300 0.019 0.000 1.056 86 R HN 0.169 nan 8.270 nan 0.000 0.506 87 G N 1.877 110.686 108.800 0.015 0.000 2.273 87 G HA2 -0.278 3.682 3.960 0.000 0.000 0.280 87 G HA3 -0.278 3.682 3.960 0.000 0.000 0.280 87 G C -0.054 174.860 174.900 0.022 0.000 1.047 87 G CA 0.232 45.342 45.100 0.017 0.000 0.869 87 G HN 0.192 nan 8.290 nan 0.000 0.502 88 L N -0.472 120.765 121.223 0.023 0.000 2.335 88 L HA 0.783 5.124 4.340 0.000 0.000 0.268 88 L C 1.313 178.205 176.870 0.037 0.000 1.016 88 L CA -0.583 54.276 54.840 0.032 0.000 0.805 88 L CB 1.582 43.660 42.059 0.031 0.000 1.311 88 L HN 0.342 nan 8.230 nan 0.000 0.456 89 T N -3.275 111.314 114.554 0.059 0.000 2.899 89 T HA 0.178 4.529 4.350 0.000 0.000 0.284 89 T C 0.767 175.494 174.700 0.046 0.000 1.004 89 T CA -0.368 61.773 62.100 0.068 0.000 1.043 89 T CB 0.795 69.740 68.868 0.129 0.000 1.013 89 T HN 0.436 nan 8.240 nan 0.000 0.518 90 F N 0.983 120.847 119.950 -0.143 0.000 2.154 90 F HA -0.101 4.426 4.527 0.000 0.000 0.301 90 F C 1.667 177.409 175.800 -0.097 0.000 1.087 90 F CA 1.412 59.301 58.000 -0.184 0.000 1.274 90 F CB -0.504 38.294 39.000 -0.337 0.000 1.009 90 F HN 0.664 nan 8.300 nan 0.000 0.485 91 Y N 0.682 121.111 120.300 0.215 0.000 2.089 91 Y HA -0.236 4.315 4.550 0.000 0.000 0.282 91 Y C 2.544 178.555 175.900 0.187 0.000 1.139 91 Y CA 1.508 59.723 58.100 0.191 0.000 1.123 91 Y CB -1.303 37.285 38.460 0.214 0.000 0.980 91 Y HN 0.047 nan 8.280 nan 0.000 0.493 92 D N -0.376 120.220 120.400 0.326 0.000 2.117 92 D HA -0.146 4.494 4.640 0.000 0.000 0.197 92 D C 2.271 178.687 176.300 0.193 0.000 0.987 92 D CA 1.466 55.630 54.000 0.273 0.000 0.829 92 D CB -0.566 40.324 40.800 0.150 0.000 0.961 92 D HN 0.315 nan 8.370 nan 0.000 0.460 93 A N 0.663 123.507 122.820 0.040 0.000 2.019 93 A HA -0.150 4.171 4.320 0.000 0.000 0.219 93 A C 2.423 179.956 177.584 -0.085 0.000 1.164 93 A CA 1.576 53.587 52.037 -0.044 0.000 0.644 93 A CB -0.405 18.507 19.000 -0.147 0.000 0.805 93 A HN 0.136 nan 8.150 nan 0.000 0.449 94 S N -1.190 114.396 115.700 -0.190 0.000 2.368 94 S HA -0.163 4.307 4.470 0.000 0.000 0.225 94 S C 1.759 176.283 174.600 -0.126 0.000 1.030 94 S CA 1.609 59.661 58.200 -0.245 0.000 0.999 94 S CB -0.577 62.417 63.200 -0.344 0.000 0.844 94 S HN 0.723 nan 8.310 nan 0.000 0.459 95 Y N 1.663 121.976 120.300 0.022 0.000 2.200 95 Y HA -0.087 4.463 4.550 0.000 0.000 0.290 95 Y C 2.713 178.626 175.900 0.022 0.000 1.137 95 Y CA 0.813 58.930 58.100 0.029 0.000 1.163 95 Y CB -0.673 37.802 38.460 0.025 0.000 0.988 95 Y HN 0.265 nan 8.280 nan 0.000 0.518 96 A N -0.577 122.351 122.820 0.180 0.000 1.877 96 A HA -0.260 4.060 4.320 0.000 0.000 0.216 96 A C 2.046 179.666 177.584 0.061 0.000 1.186 96 A CA 1.732 53.829 52.037 0.101 0.000 0.620 96 A CB -1.361 17.689 19.000 0.083 0.000 0.822 96 A HN 0.597 nan 8.150 nan 0.000 0.443 97 Y N 0.711 120.993 120.300 -0.031 0.000 2.145 97 Y HA -0.184 4.366 4.550 0.000 0.000 0.286 97 Y C 2.331 178.210 175.900 -0.034 0.000 1.145 97 Y CA 2.002 60.073 58.100 -0.049 0.000 1.148 97 Y CB -0.319 38.085 38.460 -0.093 0.000 0.981 97 Y HN 0.070 nan 8.280 nan 0.000 0.507 98 V N 0.441 120.320 119.914 -0.057 0.000 2.307 98 V HA -0.295 3.825 4.120 0.000 0.000 0.245 98 V C 2.716 178.732 176.094 -0.131 0.000 1.045 98 V CA 1.735 63.969 62.300 -0.111 0.000 1.024 98 V CB -1.706 30.116 31.823 -0.003 0.000 0.651 98 V HN 0.546 nan 8.190 nan 0.000 0.449 99 A N -0.253 122.537 122.820 -0.050 0.000 1.873 99 A HA -0.304 4.017 4.320 0.000 0.000 0.218 99 A C 2.201 179.732 177.584 -0.088 0.000 1.193 99 A CA 2.333 54.350 52.037 -0.034 0.000 0.629 99 A CB -0.562 18.451 19.000 0.022 0.000 0.826 99 A HN 0.638 nan 8.150 nan 0.000 0.447 100 E N -0.301 119.825 120.200 -0.123 0.000 2.015 100 E HA -0.148 4.202 4.350 0.000 0.000 0.191 100 E C 2.427 178.907 176.600 -0.200 0.000 0.991 100 E CA 1.474 57.791 56.400 -0.139 0.000 0.802 100 E CB -0.259 29.366 29.700 -0.126 0.000 0.759 100 E HN 0.769 nan 8.360 nan 0.000 0.447 101 S N 0.181 115.663 115.700 -0.363 0.000 2.440 101 S HA -0.092 4.378 4.470 0.000 0.000 0.238 101 S C 1.785 176.258 174.600 -0.213 0.000 1.010 101 S CA 1.338 59.310 58.200 -0.380 0.000 0.972 101 S CB -0.006 62.739 63.200 -0.759 0.000 0.774 101 S HN -0.029 nan 8.310 nan 0.000 0.501 102 S N 0.162 115.759 115.700 -0.171 0.000 2.554 102 S HA 0.511 4.981 4.470 0.000 0.000 0.226 102 S C 0.979 175.529 174.600 -0.083 0.000 0.980 102 S CA 0.023 58.163 58.200 -0.101 0.000 0.939 102 S CB 0.382 63.537 63.200 -0.075 0.000 0.832 102 S HN 1.071 nan 8.310 nan 0.000 0.486 103 G N 2.140 110.885 108.800 -0.092 0.000 2.338 103 G HA2 -0.244 3.717 3.960 0.000 0.000 0.296 103 G HA3 -0.244 3.717 3.960 0.000 0.000 0.296 103 G C -0.207 174.641 174.900 -0.087 0.000 1.040 103 G CA 0.327 45.379 45.100 -0.080 0.000 1.004 103 G HN 0.461 nan 8.290 nan 0.000 0.509 104 L N -1.469 119.705 121.223 -0.081 0.000 2.286 104 L HA 0.742 5.082 4.340 0.000 0.000 0.265 104 L C 0.456 177.286 176.870 -0.067 0.000 1.012 104 L CA -1.542 53.243 54.840 -0.091 0.000 0.818 104 L CB 2.012 44.042 42.059 -0.048 0.000 1.337 104 L HN -0.085 nan 8.230 nan 0.000 0.438 105 V N 2.253 122.120 119.914 -0.079 0.000 2.333 105 V HA 0.236 4.357 4.120 0.000 0.000 0.274 105 V C 0.130 176.314 176.094 0.150 0.000 1.028 105 V CA -0.409 61.913 62.300 0.037 0.000 0.851 105 V CB 1.426 33.297 31.823 0.080 0.000 1.000 105 V HN 0.453 nan 8.190 nan 0.000 0.456 106 L N 6.490 127.772 121.223 0.098 0.000 2.477 106 L HA 0.293 4.633 4.340 0.000 0.000 0.272 106 L C -0.451 176.468 176.870 0.081 0.000 1.157 106 L CA 0.103 54.999 54.840 0.093 0.000 0.889 106 L CB 1.038 43.137 42.059 0.067 0.000 1.158 106 L HN 0.424 nan 8.230 nan 0.000 0.473 107 V N 4.692 124.642 119.914 0.061 0.000 2.350 107 V HA 0.474 4.594 4.120 0.000 0.000 0.276 107 V C 0.185 176.248 176.094 -0.051 0.000 1.028 107 V CA -0.265 62.036 62.300 0.002 0.000 0.860 107 V CB 1.341 33.141 31.823 -0.039 0.000 0.990 107 V HN 0.860 nan 8.190 nan 0.000 0.453 108 T N 3.270 117.792 114.554 -0.054 0.000 2.889 108 T HA 0.373 4.723 4.350 0.000 0.000 0.315 108 T C -0.134 174.532 174.700 -0.056 0.000 1.291 108 T CA -0.334 61.714 62.100 -0.086 0.000 1.028 108 T CB 2.244 71.051 68.868 -0.102 0.000 1.235 108 T HN 0.515 nan 8.240 nan 0.000 0.491 109 Q N 1.229 120.994 119.800 -0.059 0.000 2.282 109 Q HA 0.272 4.612 4.340 0.000 0.000 0.206 109 Q C -0.012 175.971 176.000 -0.029 0.000 0.878 109 Q CA 0.047 55.831 55.803 -0.031 0.000 0.944 109 Q CB 0.388 29.115 28.738 -0.017 0.000 1.100 109 Q HN 0.623 nan 8.270 nan 0.000 0.509 110 D N -0.267 120.107 120.400 -0.043 0.000 2.316 110 D HA 0.042 4.682 4.640 0.000 0.000 0.245 110 D C 0.441 176.731 176.300 -0.016 0.000 1.171 110 D CA -0.079 53.903 54.000 -0.030 0.000 0.856 110 D CB 0.896 41.672 40.800 -0.040 0.000 1.090 110 D HN -0.048 nan 8.370 nan 0.000 0.476 111 R N 2.708 123.203 120.500 -0.008 0.000 2.105 111 R HA -0.171 4.170 4.340 0.000 0.000 0.239 111 R C 1.683 177.984 176.300 0.002 0.000 1.135 111 R CA 1.192 57.291 56.100 -0.001 0.000 0.967 111 R CB -0.291 30.010 30.300 0.001 0.000 0.861 111 R HN 0.485 nan 8.270 nan 0.000 0.442 112 E N 0.072 120.275 120.200 0.004 0.000 2.106 112 E HA -0.055 4.295 4.350 0.000 0.000 0.192 112 E C 1.718 178.325 176.600 0.012 0.000 0.984 112 E CA 1.022 57.428 56.400 0.010 0.000 0.806 112 E CB -0.142 29.566 29.700 0.014 0.000 0.750 112 E HN 0.277 nan 8.360 nan 0.000 0.458 113 L N -0.300 120.928 121.223 0.008 0.000 2.179 113 L HA -0.053 4.288 4.340 0.000 0.000 0.208 113 L C 2.281 179.157 176.870 0.010 0.000 1.096 113 L CA 0.418 55.266 54.840 0.013 0.000 0.779 113 L CB -0.189 41.873 42.059 0.003 0.000 0.922 113 L HN 0.220 nan 8.230 nan 0.000 0.443 114 L N -0.352 120.873 121.223 0.003 0.000 2.012 114 L HA -0.228 4.112 4.340 0.000 0.000 0.210 114 L C 2.714 179.589 176.870 0.009 0.000 1.073 114 L CA 1.514 56.357 54.840 0.005 0.000 0.748 114 L CB -0.566 41.494 42.059 0.002 0.000 0.891 114 L HN 0.239 nan 8.230 nan 0.000 0.431 115 A N -0.863 121.963 122.820 0.009 0.000 2.066 115 A HA -0.115 4.205 4.320 0.000 0.000 0.218 115 A C 2.007 179.598 177.584 0.012 0.000 1.157 115 A CA 1.131 53.173 52.037 0.009 0.000 0.670 115 A CB -0.153 18.852 19.000 0.009 0.000 0.804 115 A HN 0.330 nan 8.150 nan 0.000 0.453 116 K N -0.294 120.115 120.400 0.014 0.000 2.399 116 K HA 0.135 4.455 4.320 0.000 0.000 0.204 116 K C -0.802 175.810 176.600 0.020 0.000 1.023 116 K CA 0.163 56.460 56.287 0.017 0.000 1.127 116 K CB 0.656 33.168 32.500 0.020 0.000 0.856 116 K HN 0.242 nan 8.250 nan 0.000 0.514 117 T N 2.086 116.651 114.554 0.019 0.000 2.906 117 T HA 0.199 4.549 4.350 0.000 0.000 0.302 117 T C -0.810 173.897 174.700 0.013 0.000 1.002 117 T CA -0.876 61.236 62.100 0.019 0.000 0.988 117 T CB 1.247 70.133 68.868 0.029 0.000 0.972 117 T HN 0.022 nan 8.240 nan 0.000 0.447 118 K N 1.843 122.246 120.400 0.006 0.000 2.466 118 K HA 0.319 4.639 4.320 0.000 0.000 0.278 118 K C 1.356 177.957 176.600 0.001 0.000 1.048 118 K CA 0.539 56.826 56.287 0.001 0.000 1.088 118 K CB -0.030 32.467 32.500 -0.007 0.000 0.884 118 K HN 0.972 nan 8.250 nan 0.000 0.478 119 G N 1.480 110.283 108.800 0.005 0.000 2.179 119 G HA2 -0.334 3.627 3.960 0.000 0.000 0.260 119 G HA3 -0.334 3.627 3.960 0.000 0.000 0.260 119 G C 0.315 175.231 174.900 0.027 0.000 0.977 119 G CA 0.020 45.126 45.100 0.010 0.000 0.641 119 G HN 0.928 nan 8.290 nan 0.000 0.533 120 A N 0.271 123.108 122.820 0.027 0.000 2.477 120 A HA 0.648 4.969 4.320 0.000 0.000 0.246 120 A C 0.618 178.222 177.584 0.034 0.000 1.078 120 A CA 0.732 52.791 52.037 0.036 0.000 0.770 120 A CB 0.010 19.025 19.000 0.025 0.000 1.011 120 A HN 1.776 nan 8.150 nan 0.000 0.494 121 I N -0.895 119.700 120.570 0.041 0.000 3.042 121 I HA 0.750 4.921 4.170 0.000 0.000 0.310 121 I C -0.767 175.352 176.117 0.002 0.000 1.117 121 I CA -1.255 60.060 61.300 0.025 0.000 1.003 121 I CB 2.383 40.406 38.000 0.038 0.000 1.228 121 I HN 0.648 nan 8.210 nan 0.000 0.443 122 D N 2.412 122.807 120.400 -0.010 0.000 2.466 122 D HA 0.346 4.986 4.640 0.000 0.000 0.262 122 D C 0.956 177.235 176.300 -0.035 0.000 1.177 122 D CA -0.720 53.268 54.000 -0.020 0.000 1.035 122 D CB 1.108 41.901 40.800 -0.011 0.000 1.105 122 D HN 0.281 nan 8.370 nan 0.000 0.551 123 V N -0.231 119.665 119.914 -0.029 0.000 2.255 123 V HA -0.278 3.842 4.120 0.000 0.000 0.247 123 V C 2.425 178.496 176.094 -0.040 0.000 1.051 123 V CA 2.405 64.685 62.300 -0.033 0.000 1.018 123 V CB -0.929 30.903 31.823 0.015 0.000 0.641 123 V HN 0.742 nan 8.190 nan 0.000 0.445 124 E N -0.019 120.167 120.200 -0.023 0.000 2.065 124 E HA -0.300 4.051 4.350 0.000 0.000 0.201 124 E C 2.212 178.782 176.600 -0.050 0.000 1.016 124 E CA 2.396 58.773 56.400 -0.038 0.000 0.818 124 E CB -0.246 29.443 29.700 -0.020 0.000 0.749 124 E HN 0.677 nan 8.360 nan 0.000 0.453 125 T N 1.755 116.285 114.554 -0.040 0.000 2.684 125 T HA -0.212 4.138 4.350 0.000 0.000 0.267 125 T C 1.866 176.524 174.700 -0.070 0.000 1.036 125 T CA 1.414 63.490 62.100 -0.039 0.000 1.148 125 T CB -0.430 68.426 68.868 -0.020 0.000 0.863 125 T HN 0.178 nan 8.240 nan 0.000 0.436 126 L N 0.907 122.066 121.223 -0.107 0.000 2.043 126 L HA -0.054 4.287 4.340 0.000 0.000 0.212 126 L C 2.169 178.932 176.870 -0.178 0.000 1.075 126 L CA 1.640 56.355 54.840 -0.207 0.000 0.752 126 L CB -0.666 41.234 42.059 -0.264 0.000 0.891 126 L HN 0.266 nan 8.230 nan 0.000 0.432 127 L N -1.029 120.126 121.223 -0.114 0.000 2.027 127 L HA -0.170 4.170 4.340 0.000 0.000 0.206 127 L C 2.682 179.505 176.870 -0.078 0.000 1.074 127 L CA 1.451 56.242 54.840 -0.083 0.000 0.745 127 L CB -0.993 41.009 42.059 -0.094 0.000 0.898 127 L HN 0.428 nan 8.230 nan 0.000 0.433 128 V N -1.699 118.173 119.914 -0.070 0.000 2.380 128 V HA -0.289 3.831 4.120 0.000 0.000 0.251 128 V C 2.510 178.573 176.094 -0.053 0.000 1.063 128 V CA 1.559 63.828 62.300 -0.051 0.000 1.055 128 V CB -0.729 31.071 31.823 -0.038 0.000 0.657 128 V HN 0.397 nan 8.190 nan 0.000 0.455 129 R N 0.293 120.752 120.500 -0.068 0.000 2.061 129 R HA 0.076 4.416 4.340 0.000 0.000 0.230 129 R C 2.485 178.720 176.300 -0.109 0.000 1.140 129 R CA 1.927 57.990 56.100 -0.062 0.000 0.940 129 R CB -0.675 29.599 30.300 -0.042 0.000 0.839 129 R HN 0.466 nan 8.270 nan 0.000 0.429 130 L N 0.648 121.759 121.223 -0.187 0.000 2.189 130 L HA -0.198 4.142 4.340 0.000 0.000 0.214 130 L C 2.653 179.413 176.870 -0.185 0.000 1.097 130 L CA 1.128 55.755 54.840 -0.356 0.000 0.764 130 L CB -0.677 41.164 42.059 -0.362 0.000 0.900 130 L HN 0.306 nan 8.230 nan 0.000 0.436 131 A N 0.178 122.957 122.820 -0.069 0.000 1.898 131 A HA -0.090 4.230 4.320 0.000 0.000 0.216 131 A C 2.591 180.173 177.584 -0.004 0.000 1.181 131 A CA 1.482 53.515 52.037 -0.007 0.000 0.620 131 A CB -0.592 18.401 19.000 -0.012 0.000 0.819 131 A HN 0.373 nan 8.150 nan 0.000 0.442 132 A N -0.603 122.203 122.820 -0.024 0.000 1.940 132 A HA -0.080 4.240 4.320 0.000 0.000 0.219 132 A C 1.554 179.137 177.584 -0.001 0.000 1.176 132 A CA 1.222 53.252 52.037 -0.011 0.000 0.631 132 A CB -0.337 18.655 19.000 -0.014 0.000 0.814 132 A HN 0.720 nan 8.150 nan 0.000 0.446 133 Q N 0.000 119.788 119.800 -0.021 0.000 2.315 133 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 133 Q CA 0.000 55.813 55.803 0.017 0.000 1.022 133 Q CB 0.000 28.713 28.738 -0.041 0.000 1.108 133 Q HN 0.000 nan 8.270 nan 0.000 0.481