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 2o6h_1_C DATA FIRST_RESID 12 DATA SEQUENCE APHLLIVEAR FYDDLADALL DGAKAALDEA GATYDVVTVP GALEIPATIS DATA SEQUENCE FALDGADNGG TEYDGFVALG TVIRGETYHF DIVSNESCRA LTDLSVEESI DATA SEQUENCE AIGNGILTVE NEEQAWVRAR REDKDKGGFA ARAALTMIGL RKKFGA 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 12 A HA 0.000 nan 4.320 nan 0.000 0.244 12 A C 0.000 177.602 177.584 0.030 0.000 1.274 12 A CA 0.000 52.044 52.037 0.012 0.000 0.836 12 A CB 0.000 19.004 19.000 0.006 0.000 0.831 13 P HA 0.310 nan 4.420 nan 0.000 0.268 13 P C -0.886 176.482 177.300 0.113 0.000 1.205 13 P CA 0.381 63.516 63.100 0.058 0.000 0.771 13 P CB 0.541 32.264 31.700 0.038 0.000 0.858 14 H N 2.740 121.808 119.070 -0.003 0.000 2.718 14 H HA 0.421 4.977 4.556 0.000 0.000 0.295 14 H C -0.408 174.980 175.328 0.100 0.000 1.051 14 H CA -0.555 55.504 56.048 0.018 0.000 1.260 14 H CB -0.109 29.615 29.762 -0.063 0.000 1.403 14 H HN 0.199 nan 8.280 nan 0.000 0.488 15 L N 3.659 124.797 121.223 -0.142 0.000 2.400 15 L HA 0.393 4.734 4.340 0.000 0.000 0.264 15 L C -0.581 176.170 176.870 -0.199 0.000 1.061 15 L CA -1.494 53.254 54.840 -0.153 0.000 0.799 15 L CB 1.058 43.051 42.059 -0.109 0.000 1.240 15 L HN 0.425 nan 8.230 nan 0.000 0.461 16 L N 1.831 122.780 121.223 -0.458 0.000 2.319 16 L HA 0.492 4.832 4.340 0.000 0.000 0.281 16 L C -0.568 176.173 176.870 -0.215 0.000 1.005 16 L CA 0.015 54.536 54.840 -0.533 0.000 0.828 16 L CB 1.092 42.439 42.059 -1.186 0.000 1.227 16 L HN 0.341 nan 8.230 nan 0.000 0.415 17 I N 6.194 126.694 120.570 -0.117 0.000 2.297 17 I HA 0.273 4.443 4.170 0.000 0.000 0.291 17 I C -0.585 175.503 176.117 -0.048 0.000 1.033 17 I CA -0.621 60.628 61.300 -0.084 0.000 1.253 17 I CB 1.296 39.223 38.000 -0.123 0.000 1.396 17 I HN 0.278 nan 8.210 nan 0.000 0.476 18 V N 6.904 126.799 119.914 -0.031 0.000 2.294 18 V HA 0.179 4.299 4.120 0.000 0.000 0.272 18 V C 0.117 176.192 176.094 -0.032 0.000 1.027 18 V CA -0.638 61.645 62.300 -0.028 0.000 0.823 18 V CB 0.866 32.667 31.823 -0.036 0.000 1.030 18 V HN 0.768 nan 8.190 nan 0.000 0.457 19 E N 3.844 124.031 120.200 -0.022 0.000 2.175 19 E HA 0.756 5.106 4.350 0.000 0.000 0.278 19 E C -0.294 176.299 176.600 -0.011 0.000 0.969 19 E CA -0.792 55.597 56.400 -0.018 0.000 0.796 19 E CB 1.914 31.607 29.700 -0.011 0.000 1.104 19 E HN 0.599 nan 8.360 nan 0.000 0.395 20 A N 4.203 127.015 122.820 -0.014 0.000 2.316 20 A HA 0.258 4.578 4.320 0.000 0.000 0.311 20 A C -0.022 177.577 177.584 0.025 0.000 1.339 20 A CA -0.699 51.335 52.037 -0.005 0.000 0.960 20 A CB 0.088 19.068 19.000 -0.033 0.000 1.152 20 A HN 0.701 nan 8.150 nan 0.000 0.547 21 R N 3.152 123.673 120.500 0.035 0.000 2.870 21 R HA 0.329 4.670 4.340 0.000 0.000 0.254 21 R C -0.333 175.992 176.300 0.042 0.000 1.392 21 R CA -0.139 55.982 56.100 0.035 0.000 1.322 21 R CB -0.283 30.027 30.300 0.017 0.000 1.205 21 R HN 0.779 nan 8.270 nan 0.000 0.597 22 F N 1.689 121.538 119.950 -0.168 0.000 2.298 22 F HA 0.191 4.718 4.527 0.000 0.000 0.282 22 F C -0.176 175.396 175.800 -0.381 0.000 1.045 22 F CA 0.502 58.300 58.000 -0.337 0.000 1.280 22 F CB 0.324 38.999 39.000 -0.542 0.000 1.114 22 F HN 0.259 nan 8.300 nan 0.000 0.546 23 Y N 1.317 121.684 120.300 0.111 0.000 2.676 23 Y HA 0.157 4.707 4.550 0.000 0.000 0.338 23 Y C 1.106 176.994 175.900 -0.020 0.000 1.057 23 Y CA -0.594 57.507 58.100 0.002 0.000 1.314 23 Y CB 0.393 38.857 38.460 0.006 0.000 1.164 23 Y HN 0.140 nan 8.280 nan 0.000 0.509 24 D N 1.565 122.009 120.400 0.073 0.000 2.157 24 D HA -0.263 4.377 4.640 0.000 0.000 0.191 24 D C 1.407 177.758 176.300 0.085 0.000 1.004 24 D CA 2.232 56.267 54.000 0.058 0.000 0.854 24 D CB 0.339 41.161 40.800 0.036 0.000 0.936 24 D HN 0.553 nan 8.370 nan 0.000 0.446 25 D N -0.461 120.015 120.400 0.126 0.000 2.117 25 D HA -0.104 4.537 4.640 0.000 0.000 0.198 25 D C 2.308 178.651 176.300 0.073 0.000 0.982 25 D CA 0.551 54.660 54.000 0.181 0.000 0.828 25 D CB -0.256 40.755 40.800 0.351 0.000 0.967 25 D HN 0.339 nan 8.370 nan 0.000 0.464 26 L N 0.776 121.908 121.223 -0.151 0.000 2.093 26 L HA -0.113 4.227 4.340 0.000 0.000 0.208 26 L C 2.575 179.372 176.870 -0.121 0.000 1.085 26 L CA 0.832 55.437 54.840 -0.391 0.000 0.755 26 L CB -0.349 41.425 42.059 -0.476 0.000 0.904 26 L HN -0.040 nan 8.230 nan 0.000 0.435 27 A N 0.090 122.901 122.820 -0.015 0.000 1.883 27 A HA -0.260 4.060 4.320 0.000 0.000 0.217 27 A C 1.937 179.529 177.584 0.013 0.000 1.186 27 A CA 2.116 54.159 52.037 0.010 0.000 0.624 27 A CB -0.561 18.458 19.000 0.032 0.000 0.822 27 A HN 0.360 nan 8.150 nan 0.000 0.444 28 D N 0.054 120.477 120.400 0.037 0.000 2.104 28 D HA -0.095 4.545 4.640 0.000 0.000 0.194 28 D C 2.285 178.619 176.300 0.058 0.000 0.994 28 D CA 1.583 55.616 54.000 0.055 0.000 0.830 28 D CB -0.553 40.298 40.800 0.086 0.000 0.959 28 D HN 0.429 nan 8.370 nan 0.000 0.452 29 A N 0.899 123.761 122.820 0.070 0.000 1.873 29 A HA -0.177 4.143 4.320 0.000 0.000 0.218 29 A C 2.458 180.066 177.584 0.040 0.000 1.193 29 A CA 1.198 53.288 52.037 0.088 0.000 0.629 29 A CB -0.923 18.142 19.000 0.110 0.000 0.826 29 A HN 0.216 nan 8.150 nan 0.000 0.447 30 L N -1.385 119.840 121.223 0.002 0.000 2.017 30 L HA -0.165 4.175 4.340 0.000 0.000 0.208 30 L C 2.580 179.444 176.870 -0.009 0.000 1.073 30 L CA 1.171 56.008 54.840 -0.004 0.000 0.745 30 L CB -0.488 41.560 42.059 -0.018 0.000 0.894 30 L HN 0.457 nan 8.230 nan 0.000 0.432 31 L N 0.517 121.734 121.223 -0.011 0.000 2.012 31 L HA -0.279 4.061 4.340 0.000 0.000 0.210 31 L C 2.115 178.967 176.870 -0.030 0.000 1.073 31 L CA 2.285 57.107 54.840 -0.030 0.000 0.748 31 L CB -0.637 41.414 42.059 -0.014 0.000 0.891 31 L HN 0.313 nan 8.230 nan 0.000 0.431 32 D N -1.200 119.203 120.400 0.005 0.000 2.116 32 D HA -0.176 4.464 4.640 0.000 0.000 0.193 32 D C 2.154 178.460 176.300 0.009 0.000 0.998 32 D CA 1.602 55.613 54.000 0.018 0.000 0.836 32 D CB -0.532 40.294 40.800 0.044 0.000 0.951 32 D HN 0.406 nan 8.370 nan 0.000 0.449 33 G N -0.013 108.796 108.800 0.015 0.000 2.446 33 G HA2 -0.222 3.739 3.960 0.000 0.000 0.217 33 G HA3 -0.222 3.739 3.960 0.000 0.000 0.217 33 G C 1.737 176.633 174.900 -0.006 0.000 1.168 33 G CA 1.334 46.445 45.100 0.018 0.000 0.771 33 G HN 0.468 nan 8.290 nan 0.000 0.551 34 A N 0.580 123.377 122.820 -0.039 0.000 1.898 34 A HA 0.055 4.376 4.320 0.000 0.000 0.216 34 A C 2.283 179.772 177.584 -0.157 0.000 1.181 34 A CA 1.867 53.851 52.037 -0.088 0.000 0.620 34 A CB -0.342 18.590 19.000 -0.113 0.000 0.819 34 A HN 0.358 nan 8.150 nan 0.000 0.442 35 K N -0.316 119.973 120.400 -0.186 0.000 2.209 35 K HA -0.072 4.248 4.320 0.000 0.000 0.204 35 K C 2.165 178.744 176.600 -0.035 0.000 1.048 35 K CA 0.973 57.118 56.287 -0.236 0.000 0.940 35 K CB -0.245 32.185 32.500 -0.117 0.000 0.729 35 K HN 0.475 nan 8.250 nan 0.000 0.451 36 A N 1.220 124.037 122.820 -0.004 0.000 1.897 36 A HA -0.020 4.300 4.320 0.000 0.000 0.215 36 A C 2.328 179.934 177.584 0.037 0.000 1.181 36 A CA 1.488 53.546 52.037 0.036 0.000 0.620 36 A CB -0.502 18.519 19.000 0.034 0.000 0.821 36 A HN 0.299 nan 8.150 nan 0.000 0.443 37 A N -0.189 122.639 122.820 0.013 0.000 1.933 37 A HA -0.028 4.292 4.320 0.000 0.000 0.218 37 A C 2.148 179.749 177.584 0.028 0.000 1.175 37 A CA 1.501 53.547 52.037 0.016 0.000 0.628 37 A CB -0.534 18.466 19.000 0.000 0.000 0.814 37 A HN 0.470 nan 8.150 nan 0.000 0.444 38 L N -0.833 120.410 121.223 0.033 0.000 2.095 38 L HA -0.115 4.225 4.340 0.000 0.000 0.204 38 L C 2.058 179.029 176.870 0.169 0.000 1.080 38 L CA 1.125 56.028 54.840 0.105 0.000 0.759 38 L CB -0.658 41.485 42.059 0.140 0.000 0.914 38 L HN 0.261 nan 8.230 nan 0.000 0.439 39 D N 0.232 120.749 120.400 0.196 0.000 2.104 39 D HA -0.237 4.404 4.640 0.000 0.000 0.194 39 D C 1.989 178.343 176.300 0.089 0.000 0.994 39 D CA 1.183 55.279 54.000 0.160 0.000 0.830 39 D CB -0.091 40.799 40.800 0.150 0.000 0.959 39 D HN 0.314 nan 8.370 nan 0.000 0.452 40 E N 0.002 120.245 120.200 0.070 0.000 2.333 40 E HA -0.098 4.252 4.350 0.000 0.000 0.198 40 E C 1.367 177.992 176.600 0.041 0.000 1.007 40 E CA 0.587 57.016 56.400 0.048 0.000 0.845 40 E CB 0.099 29.822 29.700 0.039 0.000 0.766 40 E HN 0.162 nan 8.360 nan 0.000 0.507 41 A N -0.368 122.482 122.820 0.050 0.000 2.275 41 A HA 0.279 4.599 4.320 0.000 0.000 0.212 41 A C 1.592 179.201 177.584 0.042 0.000 1.201 41 A CA 0.766 52.827 52.037 0.040 0.000 0.843 41 A CB -0.004 19.019 19.000 0.038 0.000 0.873 41 A HN 0.337 nan 8.150 nan 0.000 0.492 42 G N -1.359 107.470 108.800 0.050 0.000 2.168 42 G HA2 0.035 3.995 3.960 0.000 0.000 0.257 42 G HA3 0.035 3.995 3.960 0.000 0.000 0.257 42 G C 0.411 175.337 174.900 0.043 0.000 0.997 42 G CA 0.536 45.658 45.100 0.037 0.000 0.708 42 G HN 1.570 nan 8.290 nan 0.000 0.520 43 A N 0.013 122.879 122.820 0.077 0.000 2.316 43 A HA 0.851 5.171 4.320 0.000 0.000 0.284 43 A C 0.802 178.449 177.584 0.104 0.000 1.115 43 A CA 0.805 52.901 52.037 0.097 0.000 0.812 43 A CB 0.628 19.698 19.000 0.118 0.000 1.064 43 A HN 1.582 nan 8.150 nan 0.000 0.489 44 T N -0.770 113.836 114.554 0.087 0.000 2.944 44 T HA 0.768 5.118 4.350 0.000 0.000 0.284 44 T C -0.463 174.291 174.700 0.089 0.000 1.010 44 T CA -0.242 61.855 62.100 -0.006 0.000 1.025 44 T CB 0.925 69.854 68.868 0.101 0.000 1.079 44 T HN 1.265 nan 8.240 nan 0.000 0.516 45 Y N -2.204 118.173 120.300 0.129 0.000 2.750 45 Y HA 0.760 5.310 4.550 0.000 0.000 0.335 45 Y C -1.870 174.055 175.900 0.041 0.000 1.252 45 Y CA -1.559 56.488 58.100 -0.089 0.000 1.064 45 Y CB 0.529 38.950 38.460 -0.066 0.000 1.321 45 Y HN 0.541 nan 8.280 nan 0.000 0.451 46 D N 0.474 121.022 120.400 0.246 0.000 2.671 46 D HA 0.620 5.260 4.640 0.000 0.000 0.232 46 D C -1.324 175.089 176.300 0.188 0.000 1.114 46 D CA -0.483 53.672 54.000 0.259 0.000 0.858 46 D CB 3.015 44.009 40.800 0.323 0.000 1.544 46 D HN 0.491 nan 8.370 nan 0.000 0.471 47 V N 1.362 121.375 119.914 0.164 0.000 2.495 47 V HA 0.557 4.677 4.120 0.000 0.000 0.298 47 V C -0.290 175.847 176.094 0.072 0.000 1.031 47 V CA -0.774 61.579 62.300 0.089 0.000 0.871 47 V CB 2.103 33.978 31.823 0.087 0.000 0.988 47 V HN 0.342 nan 8.190 nan 0.000 0.432 48 V N 4.295 124.234 119.914 0.041 0.000 2.876 48 V HA 0.722 4.842 4.120 0.000 0.000 0.312 48 V C -0.274 175.837 176.094 0.029 0.000 1.085 48 V CA 0.015 62.342 62.300 0.045 0.000 0.945 48 V CB 2.857 34.710 31.823 0.050 0.000 1.017 48 V HN 0.958 nan 8.190 nan 0.000 0.428 49 T N 5.606 120.181 114.554 0.035 0.000 2.807 49 T HA 0.657 5.007 4.350 0.000 0.000 0.279 49 T C -0.561 174.155 174.700 0.026 0.000 0.993 49 T CA -0.324 61.792 62.100 0.026 0.000 0.970 49 T CB 1.358 70.243 68.868 0.028 0.000 0.950 49 T HN 1.032 nan 8.240 nan 0.000 0.441 50 V N 2.105 122.028 119.914 0.015 0.000 2.864 50 V HA 0.637 4.757 4.120 0.000 0.000 0.314 50 V C -1.890 174.218 176.094 0.023 0.000 1.073 50 V CA -2.412 59.897 62.300 0.014 0.000 0.956 50 V CB 1.806 33.622 31.823 -0.012 0.000 1.023 50 V HN 0.491 nan 8.190 nan 0.000 0.435 51 P HA 0.057 nan 4.420 nan 0.000 0.215 51 P C 0.661 178.030 177.300 0.115 0.000 1.157 51 P CA 2.009 65.149 63.100 0.067 0.000 0.868 51 P CB 0.205 31.944 31.700 0.065 0.000 0.788 52 G N -2.508 106.319 108.800 0.046 0.000 2.694 52 G HA2 0.470 4.430 3.960 0.000 0.000 0.290 52 G HA3 0.470 4.430 3.960 0.000 0.000 0.290 52 G C 0.693 175.536 174.900 -0.094 0.000 1.386 52 G CA 0.041 45.127 45.100 -0.024 0.000 0.872 52 G HN 0.076 nan 8.290 nan 0.000 0.475 53 A N -0.327 122.398 122.820 -0.159 0.000 2.032 53 A HA -0.007 4.313 4.320 0.000 0.000 0.221 53 A C 2.224 179.714 177.584 -0.157 0.000 1.165 53 A CA 1.330 53.274 52.037 -0.155 0.000 0.645 53 A CB -0.459 18.428 19.000 -0.188 0.000 0.807 53 A HN 0.536 nan 8.150 nan 0.000 0.453 54 L N -0.091 121.035 121.223 -0.162 0.000 2.201 54 L HA -0.126 4.214 4.340 0.000 0.000 0.212 54 L C 2.011 178.803 176.870 -0.130 0.000 1.105 54 L CA 1.237 55.989 54.840 -0.147 0.000 0.775 54 L CB -0.391 41.590 42.059 -0.131 0.000 0.913 54 L HN 0.544 nan 8.230 nan 0.000 0.440 55 E N -0.279 119.851 120.200 -0.116 0.000 2.474 55 E HA 0.016 4.366 4.350 0.000 0.000 0.195 55 E C 1.970 178.470 176.600 -0.168 0.000 1.039 55 E CA 0.171 56.492 56.400 -0.131 0.000 0.881 55 E CB 0.087 29.737 29.700 -0.083 0.000 0.970 55 E HN 0.503 nan 8.360 nan 0.000 0.486 56 I N 2.587 123.067 120.570 -0.150 0.000 2.142 56 I HA -0.182 3.988 4.170 0.000 0.000 0.240 56 I C -0.289 175.704 176.117 -0.208 0.000 1.078 56 I CA 1.430 62.638 61.300 -0.154 0.000 1.343 56 I CB -1.385 36.539 38.000 -0.126 0.000 1.046 56 I HN 0.078 nan 8.210 nan 0.000 0.405 57 P HA -0.198 nan 4.420 nan 0.000 0.214 57 P C 1.423 178.535 177.300 -0.314 0.000 1.163 57 P CA 2.176 65.133 63.100 -0.239 0.000 0.883 57 P CB -0.077 31.507 31.700 -0.193 0.000 0.788 58 A N -0.480 122.125 122.820 -0.358 0.000 2.024 58 A HA -0.141 4.179 4.320 0.000 0.000 0.220 58 A C 2.321 179.337 177.584 -0.947 0.000 1.164 58 A CA 2.249 53.946 52.037 -0.567 0.000 0.643 58 A CB -1.855 16.823 19.000 -0.535 0.000 0.806 58 A HN 0.218 nan 8.150 nan 0.000 0.451 59 T N 0.288 114.453 114.554 -0.648 0.000 2.737 59 T HA -0.046 4.304 4.350 0.000 0.000 0.265 59 T C 1.755 176.279 174.700 -0.293 0.000 1.038 59 T CA 1.440 63.250 62.100 -0.483 0.000 1.144 59 T CB -0.366 68.373 68.868 -0.215 0.000 0.866 59 T HN 0.482 nan 8.240 nan 0.000 0.434 60 I N 1.158 121.532 120.570 -0.327 0.000 2.361 60 I HA -0.149 4.021 4.170 0.000 0.000 0.251 60 I C 2.741 178.662 176.117 -0.327 0.000 1.133 60 I CA 0.812 61.856 61.300 -0.426 0.000 1.413 60 I CB -0.440 37.150 38.000 -0.682 0.000 1.073 60 I HN 0.242 nan 8.210 nan 0.000 0.424 61 S N 0.954 116.483 115.700 -0.285 0.000 2.368 61 S HA -0.138 4.332 4.470 0.000 0.000 0.225 61 S C 2.078 176.723 174.600 0.075 0.000 1.030 61 S CA 1.335 59.450 58.200 -0.142 0.000 0.999 61 S CB -0.379 62.719 63.200 -0.170 0.000 0.844 61 S HN 0.412 nan 8.310 nan 0.000 0.459 62 F N 1.558 121.486 119.950 -0.037 0.000 2.134 62 F HA -0.093 4.434 4.527 0.001 0.000 0.299 62 F C 2.839 178.667 175.800 0.047 0.000 1.097 62 F CA 0.417 58.421 58.000 0.005 0.000 1.264 62 F CB -0.523 38.483 39.000 0.009 0.000 1.001 62 F HN 0.335 nan 8.300 nan 0.000 0.479 63 A N 0.990 123.964 122.820 0.257 0.000 1.873 63 A HA -0.204 4.116 4.320 0.000 0.000 0.218 63 A C 2.144 179.901 177.584 0.287 0.000 1.193 63 A CA 1.579 53.786 52.037 0.284 0.000 0.629 63 A CB -1.177 18.015 19.000 0.320 0.000 0.826 63 A HN 0.384 nan 8.150 nan 0.000 0.447 64 L N -0.871 120.478 121.223 0.210 0.000 2.042 64 L HA -0.229 4.111 4.340 0.000 0.000 0.210 64 L C 2.260 179.219 176.870 0.148 0.000 1.076 64 L CA 1.751 56.702 54.840 0.184 0.000 0.749 64 L CB -0.804 41.310 42.059 0.092 0.000 0.893 64 L HN 0.317 nan 8.230 nan 0.000 0.432 65 D N 0.188 120.671 120.400 0.138 0.000 2.097 65 D HA -0.138 4.502 4.640 0.000 0.000 0.195 65 D C 2.174 178.534 176.300 0.099 0.000 0.989 65 D CA 1.489 55.555 54.000 0.109 0.000 0.827 65 D CB -0.310 40.560 40.800 0.117 0.000 0.966 65 D HN 0.290 nan 8.370 nan 0.000 0.456 66 G N 0.141 109.014 108.800 0.122 0.000 2.448 66 G HA2 -0.154 3.806 3.960 0.000 0.000 0.219 66 G HA3 -0.154 3.806 3.960 0.000 0.000 0.219 66 G C 1.595 176.557 174.900 0.103 0.000 1.127 66 G CA 1.015 46.177 45.100 0.103 0.000 0.766 66 G HN 0.377 nan 8.290 nan 0.000 0.552 67 A N 1.245 124.147 122.820 0.135 0.000 1.854 67 A HA -0.007 4.313 4.320 0.000 0.000 0.214 67 A C 2.045 179.676 177.584 0.078 0.000 1.192 67 A CA 1.810 53.916 52.037 0.115 0.000 0.611 67 A CB -0.445 18.651 19.000 0.159 0.000 0.832 67 A HN 0.231 nan 8.150 nan 0.000 0.442 68 D N 0.257 120.704 120.400 0.079 0.000 2.271 68 D HA -0.127 4.513 4.640 0.000 0.000 0.207 68 D C 0.534 176.858 176.300 0.041 0.000 0.983 68 D CA 1.086 55.120 54.000 0.056 0.000 0.878 68 D CB -0.519 40.313 40.800 0.054 0.000 0.920 68 D HN 0.643 nan 8.370 nan 0.000 0.479 69 N N -0.709 118.016 118.700 0.042 0.000 2.376 69 N HA 0.266 5.006 4.740 0.000 0.000 0.249 69 N C 0.854 176.379 175.510 0.024 0.000 1.140 69 N CA 0.103 53.170 53.050 0.029 0.000 0.870 69 N CB 1.015 39.517 38.487 0.025 0.000 1.124 69 N HN 0.060 nan 8.380 nan 0.000 0.505 70 G N -0.011 108.804 108.800 0.025 0.000 2.184 70 G HA2 -0.276 3.684 3.960 0.000 0.000 0.264 70 G HA3 -0.276 3.684 3.960 0.000 0.000 0.264 70 G C 0.625 175.534 174.900 0.015 0.000 0.975 70 G CA -0.025 45.084 45.100 0.015 0.000 0.642 70 G HN 0.528 nan 8.290 nan 0.000 0.536 71 G N -0.588 108.231 108.800 0.031 0.000 2.583 71 G HA2 0.465 4.425 3.960 0.000 0.000 0.275 71 G HA3 0.465 4.425 3.960 0.000 0.000 0.275 71 G C 0.502 175.412 174.900 0.017 0.000 1.342 71 G CA 0.606 45.729 45.100 0.038 0.000 1.030 71 G HN 0.709 nan 8.290 nan 0.000 0.520 72 T N 0.329 114.888 114.554 0.008 0.000 2.902 72 T HA 0.227 4.577 4.350 0.000 0.000 0.301 72 T C 0.169 174.786 174.700 -0.138 0.000 1.012 72 T CA 0.564 62.596 62.100 -0.114 0.000 1.151 72 T CB 1.013 69.769 68.868 -0.187 0.000 0.946 72 T HN 0.485 nan 8.240 nan 0.000 0.542 73 E N 2.075 122.157 120.200 -0.197 0.000 2.156 73 E HA 0.371 4.721 4.350 0.000 0.000 0.279 73 E C -1.511 174.964 176.600 -0.209 0.000 0.965 73 E CA -0.459 55.884 56.400 -0.095 0.000 0.789 73 E CB 0.456 30.131 29.700 -0.041 0.000 1.098 73 E HN 0.531 nan 8.360 nan 0.000 0.397 74 Y N 2.500 122.791 120.300 -0.015 0.000 2.409 74 Y HA 0.230 4.780 4.550 0.000 0.000 0.339 74 Y C 0.552 176.338 175.900 -0.189 0.000 1.033 74 Y CA -0.575 57.417 58.100 -0.180 0.000 1.094 74 Y CB 1.871 40.011 38.460 -0.533 0.000 1.210 74 Y HN 0.572 nan 8.280 nan 0.000 0.456 75 D N 0.801 121.194 120.400 -0.012 0.000 2.277 75 D HA 0.210 4.851 4.640 0.000 0.000 0.208 75 D C 0.743 177.012 176.300 -0.052 0.000 0.962 75 D CA 1.005 54.999 54.000 -0.010 0.000 0.865 75 D CB 0.444 41.251 40.800 0.011 0.000 0.939 75 D HN 0.709 nan 8.370 nan 0.000 0.510 76 G N -1.101 107.567 108.800 -0.220 0.000 2.495 76 G HA2 0.494 4.455 3.960 0.000 0.000 0.294 76 G HA3 0.494 4.455 3.960 0.000 0.000 0.294 76 G C -1.850 172.718 174.900 -0.554 0.000 1.397 76 G CA -0.957 44.026 45.100 -0.195 0.000 0.790 76 G HN -0.027 nan 8.290 nan 0.000 0.486 77 F N -0.864 119.055 119.950 -0.051 0.000 2.588 77 F HA 0.683 5.210 4.527 0.000 0.000 0.310 77 F C -0.097 175.648 175.800 -0.093 0.000 1.082 77 F CA -1.023 56.914 58.000 -0.105 0.000 0.929 77 F CB 2.706 41.630 39.000 -0.126 0.000 1.254 77 F HN 0.298 nan 8.300 nan 0.000 0.455 78 V N 2.252 122.200 119.914 0.056 0.000 2.409 78 V HA 0.750 4.870 4.120 0.000 0.000 0.291 78 V C -0.404 175.689 176.094 -0.002 0.000 1.020 78 V CA -0.873 61.428 62.300 0.000 0.000 0.848 78 V CB 1.442 33.229 31.823 -0.060 0.000 0.990 78 V HN 0.902 nan 8.190 nan 0.000 0.430 79 A N 7.001 129.817 122.820 -0.007 0.000 2.260 79 A HA 0.829 5.149 4.320 0.000 0.000 0.308 79 A C -0.686 176.882 177.584 -0.028 0.000 1.254 79 A CA -0.357 51.663 52.037 -0.027 0.000 0.874 79 A CB 0.317 19.292 19.000 -0.043 0.000 1.153 79 A HN 0.786 nan 8.150 nan 0.000 0.527 80 L N 2.615 123.819 121.223 -0.033 0.000 2.346 80 L HA 0.854 5.194 4.340 0.000 0.000 0.276 80 L C 0.513 177.366 176.870 -0.027 0.000 1.006 80 L CA -0.420 54.404 54.840 -0.026 0.000 0.817 80 L CB 2.173 44.215 42.059 -0.028 0.000 1.272 80 L HN 0.921 nan 8.230 nan 0.000 0.421 81 G N 0.843 109.630 108.800 -0.021 0.000 2.451 81 G HA2 0.573 4.533 3.960 0.000 0.000 0.292 81 G HA3 0.573 4.533 3.960 0.000 0.000 0.292 81 G C -1.596 173.303 174.900 -0.001 0.000 1.427 81 G CA -0.331 44.758 45.100 -0.018 0.000 0.792 81 G HN 0.358 nan 8.290 nan 0.000 0.498 82 T N -0.247 114.325 114.554 0.030 0.000 3.172 82 T HA 0.549 4.899 4.350 0.000 0.000 0.320 82 T C -1.085 173.700 174.700 0.142 0.000 1.085 82 T CA -0.400 61.752 62.100 0.087 0.000 1.052 82 T CB 1.780 70.734 68.868 0.143 0.000 1.107 82 T HN 0.868 nan 8.240 nan 0.000 0.458 83 V N 4.547 124.537 119.914 0.127 0.000 2.443 83 V HA 0.556 4.676 4.120 0.000 0.000 0.293 83 V C -0.508 175.811 176.094 0.375 0.000 1.021 83 V CA -0.757 61.650 62.300 0.178 0.000 0.848 83 V CB 1.393 33.193 31.823 -0.038 0.000 0.998 83 V HN 0.806 nan 8.190 nan 0.000 0.424 84 I N 4.183 124.961 120.570 0.347 0.000 2.362 84 I HA 0.493 4.663 4.170 0.000 0.000 0.289 84 I C 0.538 176.634 176.117 -0.035 0.000 0.994 84 I CA -0.644 60.717 61.300 0.102 0.000 1.158 84 I CB 1.544 39.502 38.000 -0.071 0.000 1.315 84 I HN 0.591 nan 8.210 nan 0.000 0.451 85 R N 4.736 124.814 120.500 -0.703 0.000 2.446 85 R HA 0.180 4.521 4.340 0.000 0.000 0.314 85 R C 0.511 176.638 176.300 -0.288 0.000 1.003 85 R CA 0.319 55.863 56.100 -0.926 0.000 1.018 85 R CB 0.444 29.848 30.300 -1.494 0.000 0.945 85 R HN 0.893 nan 8.270 nan 0.000 0.419 86 G N 2.410 111.166 108.800 -0.072 0.000 3.286 86 G HA2 -0.047 3.913 3.960 0.000 0.000 0.173 86 G HA3 -0.047 3.913 3.960 0.000 0.000 0.173 86 G C 0.218 175.118 174.900 0.000 0.000 1.704 86 G CA -0.138 44.967 45.100 0.008 0.000 1.041 86 G HN 0.731 nan 8.290 nan 0.000 0.561 87 E N -1.790 118.436 120.200 0.044 0.000 2.473 87 E HA 0.204 4.555 4.350 0.000 0.000 0.204 87 E C 0.345 176.992 176.600 0.079 0.000 0.994 87 E CA -0.070 56.356 56.400 0.043 0.000 0.945 87 E CB 0.694 30.417 29.700 0.038 0.000 0.990 87 E HN 0.295 nan 8.360 nan 0.000 0.493 88 T N -0.682 113.940 114.554 0.114 0.000 2.943 88 T HA 0.075 4.426 4.350 0.000 0.000 0.284 88 T C -0.046 174.803 174.700 0.249 0.000 1.015 88 T CA -0.507 61.691 62.100 0.164 0.000 1.042 88 T CB 0.839 69.794 68.868 0.145 0.000 1.055 88 T HN 0.097 nan 8.240 nan 0.000 0.500 89 Y N 1.382 121.758 120.300 0.126 0.000 2.616 89 Y HA -0.035 4.515 4.550 0.000 0.000 0.296 89 Y C 2.228 178.227 175.900 0.165 0.000 1.154 89 Y CA 1.268 59.449 58.100 0.136 0.000 1.325 89 Y CB -0.469 38.043 38.460 0.087 0.000 1.007 89 Y HN 0.866 nan 8.280 nan 0.000 0.542 90 H N -1.004 118.092 119.070 0.044 0.000 2.390 90 H HA -0.266 4.290 4.556 0.000 0.000 0.298 90 H C 1.994 177.249 175.328 -0.120 0.000 1.106 90 H CA 1.610 57.624 56.048 -0.058 0.000 1.297 90 H CB -0.381 29.382 29.762 0.002 0.000 1.375 90 H HN 0.491 nan 8.280 nan 0.000 0.509 91 F N 2.105 121.969 119.950 -0.144 0.000 2.065 91 F HA -0.256 4.271 4.527 0.000 0.000 0.298 91 F C 1.716 177.339 175.800 -0.294 0.000 1.112 91 F CA 2.295 60.178 58.000 -0.194 0.000 1.212 91 F CB -0.520 38.431 39.000 -0.082 0.000 0.975 91 F HN 0.163 nan 8.300 nan 0.000 0.476 92 D N 0.621 120.711 120.400 -0.517 0.000 2.097 92 D HA -0.190 4.450 4.640 0.000 0.000 0.195 92 D C 2.402 178.316 176.300 -0.644 0.000 0.989 92 D CA 2.074 55.671 54.000 -0.672 0.000 0.827 92 D CB -0.366 40.011 40.800 -0.705 0.000 0.966 92 D HN 0.378 nan 8.370 nan 0.000 0.456 93 I N 0.243 120.414 120.570 -0.665 0.000 2.099 93 I HA -0.263 3.908 4.170 0.000 0.000 0.239 93 I C 2.299 178.155 176.117 -0.434 0.000 1.066 93 I CA 0.817 61.837 61.300 -0.466 0.000 1.324 93 I CB -0.334 37.451 38.000 -0.358 0.000 1.037 93 I HN -0.052 nan 8.210 nan 0.000 0.401 94 V N 0.361 119.946 119.914 -0.548 0.000 2.332 94 V HA -0.300 3.820 4.120 0.000 0.000 0.248 94 V C 2.522 178.366 176.094 -0.417 0.000 1.055 94 V CA 2.270 64.275 62.300 -0.492 0.000 1.038 94 V CB -0.629 30.844 31.823 -0.584 0.000 0.651 94 V HN 0.394 nan 8.190 nan 0.000 0.450 95 S N 0.318 115.708 115.700 -0.516 0.000 2.344 95 S HA -0.199 4.271 4.470 0.000 0.000 0.217 95 S C 1.869 176.269 174.600 -0.334 0.000 1.033 95 S CA 1.594 59.512 58.200 -0.470 0.000 1.017 95 S CB -0.556 62.212 63.200 -0.719 0.000 0.941 95 S HN 0.606 nan 8.310 nan 0.000 0.430 96 N N 1.462 119.964 118.700 -0.330 0.000 2.011 96 N HA -0.141 4.600 4.740 0.000 0.000 0.199 96 N C 1.666 177.066 175.510 -0.183 0.000 1.047 96 N CA 1.423 54.338 53.050 -0.225 0.000 0.863 96 N CB -0.658 37.707 38.487 -0.203 0.000 1.056 96 N HN 0.356 nan 8.380 nan 0.000 0.427 97 E N 0.590 120.674 120.200 -0.193 0.000 2.110 97 E HA -0.108 4.242 4.350 0.000 0.000 0.193 97 E C 2.097 178.605 176.600 -0.155 0.000 0.988 97 E CA 1.083 57.388 56.400 -0.158 0.000 0.804 97 E CB -0.576 29.031 29.700 -0.155 0.000 0.745 97 E HN 0.525 nan 8.360 nan 0.000 0.458 98 S N 0.001 115.593 115.700 -0.180 0.000 2.371 98 S HA -0.109 4.361 4.470 0.000 0.000 0.224 98 S C 2.379 176.893 174.600 -0.143 0.000 1.029 98 S CA 1.128 59.230 58.200 -0.164 0.000 0.978 98 S CB -0.620 62.472 63.200 -0.180 0.000 0.833 98 S HN 0.277 nan 8.310 nan 0.000 0.466 99 C N 1.627 120.841 119.300 -0.143 0.000 2.457 99 C HA 0.221 4.681 4.460 0.000 0.000 0.278 99 C C 2.958 177.888 174.990 -0.099 0.000 1.309 99 C CA 0.740 59.689 59.018 -0.115 0.000 1.735 99 C CB -1.307 26.365 27.740 -0.113 0.000 1.992 99 C HN 0.730 nan 8.230 nan 0.000 0.493 100 R N 1.617 122.055 120.500 -0.103 0.000 2.070 100 R HA -0.131 4.209 4.340 0.000 0.000 0.233 100 R C 2.242 178.491 176.300 -0.085 0.000 1.137 100 R CA 1.974 58.023 56.100 -0.086 0.000 0.945 100 R CB -0.518 29.731 30.300 -0.085 0.000 0.845 100 R HN 0.427 nan 8.270 nan 0.000 0.430 101 A N 1.532 124.293 122.820 -0.098 0.000 1.883 101 A HA -0.164 4.157 4.320 0.000 0.000 0.217 101 A C 2.273 179.792 177.584 -0.107 0.000 1.186 101 A CA 1.355 53.332 52.037 -0.101 0.000 0.624 101 A CB -0.747 18.185 19.000 -0.114 0.000 0.822 101 A HN 0.465 nan 8.150 nan 0.000 0.444 102 L N -0.393 120.762 121.223 -0.113 0.000 2.127 102 L HA -0.180 4.160 4.340 0.000 0.000 0.211 102 L C 2.597 179.411 176.870 -0.093 0.000 1.089 102 L CA 2.029 56.799 54.840 -0.116 0.000 0.757 102 L CB -0.479 41.515 42.059 -0.109 0.000 0.899 102 L HN 0.469 nan 8.230 nan 0.000 0.434 103 T N -1.105 113.403 114.554 -0.077 0.000 2.732 103 T HA -0.159 4.191 4.350 0.000 0.000 0.261 103 T C 1.403 176.067 174.700 -0.059 0.000 1.040 103 T CA 1.254 63.319 62.100 -0.059 0.000 1.145 103 T CB -0.277 68.561 68.868 -0.050 0.000 0.866 103 T HN 0.348 nan 8.240 nan 0.000 0.427 104 D N 1.263 121.625 120.400 -0.063 0.000 2.126 104 D HA -0.099 4.541 4.640 0.000 0.000 0.190 104 D C 2.108 178.370 176.300 -0.063 0.000 1.001 104 D CA 0.785 54.750 54.000 -0.058 0.000 0.841 104 D CB -0.598 40.167 40.800 -0.059 0.000 0.949 104 D HN 0.099 nan 8.370 nan 0.000 0.446 105 L N 1.435 122.609 121.223 -0.083 0.000 1.997 105 L HA -0.265 4.075 4.340 0.000 0.000 0.216 105 L C 2.544 179.365 176.870 -0.081 0.000 1.074 105 L CA 2.349 57.130 54.840 -0.098 0.000 0.763 105 L CB -1.206 40.766 42.059 -0.145 0.000 0.890 105 L HN 0.127 nan 8.230 nan 0.000 0.434 106 S N -2.107 113.550 115.700 -0.072 0.000 2.387 106 S HA -0.197 4.273 4.470 0.000 0.000 0.230 106 S C 1.901 176.485 174.600 -0.027 0.000 1.035 106 S CA 1.694 59.870 58.200 -0.041 0.000 1.014 106 S CB -1.142 62.041 63.200 -0.028 0.000 0.836 106 S HN 0.265 nan 8.310 nan 0.000 0.466 107 V N 1.780 121.674 119.914 -0.034 0.000 2.379 107 V HA -0.002 4.118 4.120 0.000 0.000 0.243 107 V C 2.760 178.835 176.094 -0.030 0.000 1.035 107 V CA 1.792 64.073 62.300 -0.031 0.000 1.035 107 V CB -0.711 31.092 31.823 -0.034 0.000 0.673 107 V HN 0.594 nan 8.190 nan 0.000 0.457 108 E N -0.070 120.109 120.200 -0.035 0.000 2.204 108 E HA -0.193 4.158 4.350 0.000 0.000 0.194 108 E C 1.646 178.233 176.600 -0.022 0.000 0.989 108 E CA 1.071 57.453 56.400 -0.030 0.000 0.824 108 E CB 0.197 29.875 29.700 -0.036 0.000 0.756 108 E HN 0.547 nan 8.360 nan 0.000 0.477 109 E N -0.338 119.848 120.200 -0.023 0.000 2.526 109 E HA 0.100 4.450 4.350 0.000 0.000 0.208 109 E C -0.133 176.476 176.600 0.014 0.000 0.997 109 E CA 0.003 56.399 56.400 -0.006 0.000 0.961 109 E CB 1.108 30.798 29.700 -0.016 0.000 1.030 109 E HN -0.009 nan 8.360 nan 0.000 0.483 110 S N 1.062 116.765 115.700 0.006 0.000 3.628 110 S HA -0.188 4.282 4.470 0.000 0.000 0.373 110 S C 0.351 174.981 174.600 0.050 0.000 0.968 110 S CA 0.678 58.889 58.200 0.018 0.000 1.215 110 S CB -2.105 61.103 63.200 0.014 0.000 0.912 110 S HN 0.471 nan 8.310 nan 0.000 0.495 111 I N -2.321 118.284 120.570 0.058 0.000 2.750 111 I HA 0.908 5.078 4.170 0.000 0.000 0.308 111 I C 0.103 176.289 176.117 0.114 0.000 1.016 111 I CA -1.425 59.947 61.300 0.120 0.000 1.098 111 I CB 1.968 40.072 38.000 0.173 0.000 1.279 111 I HN 0.156 nan 8.210 nan 0.000 0.454 112 A N 6.147 129.059 122.820 0.152 0.000 2.276 112 A HA 0.762 5.082 4.320 0.000 0.000 0.300 112 A C -0.452 177.222 177.584 0.150 0.000 1.235 112 A CA -0.361 51.743 52.037 0.112 0.000 0.867 112 A CB -0.048 18.999 19.000 0.079 0.000 1.137 112 A HN 0.675 nan 8.150 nan 0.000 0.527 113 I N 2.221 122.843 120.570 0.088 0.000 2.533 113 I HA 0.456 4.626 4.170 0.000 0.000 0.290 113 I C 0.555 176.686 176.117 0.023 0.000 1.056 113 I CA -0.626 60.721 61.300 0.079 0.000 1.057 113 I CB 2.509 40.527 38.000 0.030 0.000 1.240 113 I HN 0.690 nan 8.210 nan 0.000 0.423 114 G N 3.759 112.567 108.800 0.013 0.000 2.347 114 G HA2 0.164 4.125 3.960 0.000 0.000 0.314 114 G HA3 0.164 4.125 3.960 0.000 0.000 0.314 114 G C -0.470 174.427 174.900 -0.006 0.000 1.126 114 G CA -0.380 44.707 45.100 -0.021 0.000 0.929 114 G HN 0.590 nan 8.290 nan 0.000 0.441 115 N N 2.263 120.965 118.700 0.002 0.000 2.415 115 N HA 0.168 4.908 4.740 0.000 0.000 0.250 115 N C 0.803 176.334 175.510 0.034 0.000 1.127 115 N CA -0.125 52.930 53.050 0.007 0.000 0.945 115 N CB 1.196 39.686 38.487 0.005 0.000 1.196 115 N HN 0.442 nan 8.380 nan 0.000 0.499 116 G N 3.924 112.734 108.800 0.016 0.000 4.291 116 G HA2 0.270 4.230 3.960 0.000 0.000 0.304 116 G HA3 0.270 4.230 3.960 0.000 0.000 0.304 116 G C 0.258 175.159 174.900 0.002 0.000 1.264 116 G CA -0.291 44.825 45.100 0.028 0.000 1.039 116 G HN 0.578 nan 8.290 nan 0.000 0.578 117 I N 1.781 122.344 120.570 -0.012 0.000 2.307 117 I HA 0.198 4.368 4.170 0.000 0.000 0.287 117 I C -0.417 175.684 176.117 -0.027 0.000 1.054 117 I CA -0.899 60.381 61.300 -0.033 0.000 1.218 117 I CB 1.354 39.315 38.000 -0.065 0.000 1.398 117 I HN -0.132 nan 8.210 nan 0.000 0.475 118 L N 6.069 127.283 121.223 -0.014 0.000 2.456 118 L HA 0.140 4.480 4.340 0.000 0.000 0.272 118 L C 0.797 177.678 176.870 0.018 0.000 1.189 118 L CA 0.799 55.637 54.840 -0.002 0.000 0.846 118 L CB 0.334 42.387 42.059 -0.009 0.000 1.111 118 L HN 0.504 nan 8.230 nan 0.000 0.475 119 T N 2.471 117.053 114.554 0.047 0.000 3.466 119 T HA 0.375 4.725 4.350 0.000 0.000 0.297 119 T C -0.088 174.774 174.700 0.270 0.000 1.640 119 T CA -0.442 61.733 62.100 0.126 0.000 1.631 119 T CB 0.150 69.024 68.868 0.010 0.000 0.928 119 T HN 0.393 nan 8.240 nan 0.000 0.688 120 V N -0.703 119.338 119.914 0.211 0.000 2.837 120 V HA 0.628 4.748 4.120 0.000 0.000 0.310 120 V C 1.306 177.347 176.094 -0.088 0.000 1.059 120 V CA -0.625 61.718 62.300 0.073 0.000 1.004 120 V CB 1.801 33.621 31.823 -0.006 0.000 1.045 120 V HN 0.283 nan 8.190 nan 0.000 0.465 121 E N 2.148 122.262 120.200 -0.143 0.000 2.112 121 E HA 0.059 4.409 4.350 0.000 0.000 0.190 121 E C 0.500 176.974 176.600 -0.210 0.000 0.979 121 E CA 1.394 57.640 56.400 -0.256 0.000 0.814 121 E CB 0.057 29.668 29.700 -0.148 0.000 0.762 121 E HN 1.054 nan 8.360 nan 0.000 0.460 122 N N -1.981 116.643 118.700 -0.127 0.000 2.697 122 N HA 0.098 4.838 4.740 0.000 0.000 0.272 122 N C 0.228 175.688 175.510 -0.083 0.000 1.381 122 N CA -0.577 52.416 53.050 -0.096 0.000 0.797 122 N CB 0.422 38.874 38.487 -0.057 0.000 1.523 122 N HN -0.120 nan 8.380 nan 0.000 0.518 123 E N -0.441 119.721 120.200 -0.062 0.000 2.204 123 E HA -0.278 4.073 4.350 0.000 0.000 0.195 123 E C 1.050 177.710 176.600 0.100 0.000 0.990 123 E CA 1.069 57.446 56.400 -0.039 0.000 0.821 123 E CB 0.114 29.835 29.700 0.034 0.000 0.750 123 E HN 0.747 nan 8.360 nan 0.000 0.477 124 E N 0.370 120.627 120.200 0.095 0.000 2.047 124 E HA -0.246 4.104 4.350 0.000 0.000 0.191 124 E C 2.083 178.744 176.600 0.101 0.000 0.987 124 E CA 1.302 57.781 56.400 0.132 0.000 0.799 124 E CB -0.005 29.733 29.700 0.063 0.000 0.752 124 E HN 0.372 nan 8.360 nan 0.000 0.449 125 Q N 0.059 119.877 119.800 0.029 0.000 2.170 125 Q HA -0.140 4.200 4.340 0.000 0.000 0.203 125 Q C 2.193 178.186 176.000 -0.011 0.000 0.976 125 Q CA 1.227 57.034 55.803 0.008 0.000 0.858 125 Q CB -0.163 28.566 28.738 -0.015 0.000 0.907 125 Q HN 0.347 nan 8.270 nan 0.000 0.433 126 A N 0.224 123.006 122.820 -0.063 0.000 1.933 126 A HA -0.162 4.158 4.320 0.000 0.000 0.218 126 A C 1.529 178.984 177.584 -0.215 0.000 1.175 126 A CA 0.987 52.915 52.037 -0.182 0.000 0.628 126 A CB -0.851 17.949 19.000 -0.333 0.000 0.814 126 A HN 0.521 nan 8.150 nan 0.000 0.444 127 W N -0.592 120.686 121.300 -0.037 0.000 2.518 127 W HA 0.011 4.671 4.660 0.000 0.000 0.273 127 W C 1.984 178.492 176.519 -0.019 0.000 1.247 127 W CA 0.848 58.177 57.345 -0.025 0.000 1.288 127 W CB 0.035 29.477 29.460 -0.029 0.000 1.107 127 W HN 0.116 nan 8.180 nan 0.000 0.586 128 V N 0.137 120.161 119.914 0.182 0.000 2.871 128 V HA -0.136 3.984 4.120 0.000 0.000 0.256 128 V C 1.837 177.965 176.094 0.055 0.000 1.082 128 V CA 1.514 63.877 62.300 0.105 0.000 1.105 128 V CB -0.507 31.353 31.823 0.061 0.000 0.713 128 V HN 0.155 nan 8.190 nan 0.000 0.473 129 R N 0.069 120.585 120.500 0.027 0.000 2.206 129 R HA 0.291 4.631 4.340 0.000 0.000 0.198 129 R C 2.183 178.484 176.300 0.002 0.000 0.986 129 R CA 0.850 56.947 56.100 -0.005 0.000 1.029 129 R CB -0.173 30.110 30.300 -0.029 0.000 0.966 129 R HN 0.434 nan 8.270 nan 0.000 0.487 130 A N 1.291 124.109 122.820 -0.004 0.000 2.123 130 A HA 0.053 4.373 4.320 0.000 0.000 0.214 130 A C 0.638 178.259 177.584 0.060 0.000 1.152 130 A CA 0.226 52.254 52.037 -0.016 0.000 0.728 130 A CB 0.014 18.927 19.000 -0.145 0.000 0.814 130 A HN 0.084 nan 8.150 nan 0.000 0.464 131 R N -0.340 120.230 120.500 0.116 0.000 2.308 131 R HA 0.314 4.654 4.340 0.000 0.000 0.305 131 R C 0.990 177.340 176.300 0.083 0.000 1.053 131 R CA -0.360 55.822 56.100 0.137 0.000 0.957 131 R CB 0.791 31.191 30.300 0.166 0.000 1.022 131 R HN 0.401 nan 8.270 nan 0.000 0.461 132 R N 2.255 122.800 120.500 0.076 0.000 2.096 132 R HA -0.185 4.155 4.340 0.000 0.000 0.235 132 R C 0.759 177.089 176.300 0.051 0.000 1.127 132 R CA 1.796 57.931 56.100 0.058 0.000 0.968 132 R CB 0.201 30.533 30.300 0.053 0.000 0.861 132 R HN 0.611 nan 8.270 nan 0.000 0.440 133 E N -0.128 120.104 120.200 0.053 0.000 2.338 133 E HA -0.060 4.290 4.350 0.000 0.000 0.197 133 E C 0.270 176.892 176.600 0.036 0.000 1.007 133 E CA 1.230 57.654 56.400 0.040 0.000 0.849 133 E CB 0.101 29.823 29.700 0.036 0.000 0.774 133 E HN 0.465 nan 8.360 nan 0.000 0.506 134 D N -1.071 119.355 120.400 0.044 0.000 2.871 134 D HA 0.132 4.772 4.640 0.000 0.000 0.223 134 D C 1.175 177.487 176.300 0.020 0.000 1.225 134 D CA -0.485 53.535 54.000 0.034 0.000 1.188 134 D CB 0.455 41.284 40.800 0.049 0.000 1.105 134 D HN -0.275 nan 8.370 nan 0.000 0.444 135 K N 0.756 121.160 120.400 0.008 0.000 2.283 135 K HA -0.075 4.245 4.320 0.000 0.000 0.202 135 K C -0.232 176.359 176.600 -0.015 0.000 1.048 135 K CA 0.644 56.916 56.287 -0.026 0.000 0.948 135 K CB -0.460 32.010 32.500 -0.050 0.000 0.742 135 K HN 0.396 nan 8.250 nan 0.000 0.458 136 D N 1.009 121.422 120.400 0.021 0.000 2.740 136 D HA -0.152 4.488 4.640 0.000 0.000 0.231 136 D C 0.357 176.696 176.300 0.066 0.000 1.194 136 D CA 0.370 54.397 54.000 0.046 0.000 0.673 136 D CB -0.311 40.524 40.800 0.059 0.000 0.995 136 D HN -0.088 nan 8.370 nan 0.000 0.411 137 K N -0.114 120.310 120.400 0.039 0.000 2.486 137 K HA 0.126 4.446 4.320 0.000 0.000 0.194 137 K C 2.021 178.689 176.600 0.114 0.000 1.033 137 K CA 0.927 57.259 56.287 0.075 0.000 1.004 137 K CB -0.218 32.288 32.500 0.010 0.000 0.798 137 K HN 0.474 nan 8.250 nan 0.000 0.495 138 G N 0.430 109.272 108.800 0.069 0.000 2.396 138 G HA2 -0.143 3.817 3.960 0.000 0.000 0.214 138 G HA3 -0.143 3.817 3.960 0.000 0.000 0.214 138 G C 1.585 176.513 174.900 0.047 0.000 1.166 138 G CA 0.764 45.889 45.100 0.042 0.000 0.793 138 G HN 0.394 nan 8.290 nan 0.000 0.533 139 G N 0.169 109.010 108.800 0.068 0.000 2.430 139 G HA2 -0.087 3.873 3.960 0.000 0.000 0.216 139 G HA3 -0.087 3.873 3.960 0.000 0.000 0.216 139 G C 1.560 176.512 174.900 0.086 0.000 1.146 139 G CA 0.603 45.737 45.100 0.057 0.000 0.793 139 G HN 0.312 nan 8.290 nan 0.000 0.537 140 F N 2.460 122.405 119.950 -0.010 0.000 2.202 140 F HA 0.014 4.542 4.527 0.000 0.000 0.301 140 F C 2.636 178.431 175.800 -0.009 0.000 1.082 140 F CA 1.269 59.265 58.000 -0.006 0.000 1.313 140 F CB 0.005 39.003 39.000 -0.004 0.000 1.024 140 F HN 0.211 nan 8.300 nan 0.000 0.495 141 A N -0.216 122.632 122.820 0.046 0.000 1.970 141 A HA 0.155 4.475 4.320 0.000 0.000 0.216 141 A C 2.334 179.865 177.584 -0.089 0.000 1.170 141 A CA 1.118 53.131 52.037 -0.040 0.000 0.645 141 A CB -1.261 17.758 19.000 0.031 0.000 0.816 141 A HN 0.426 nan 8.150 nan 0.000 0.447 142 A N 0.062 122.841 122.820 -0.069 0.000 1.872 142 A HA -0.094 4.226 4.320 0.000 0.000 0.214 142 A C 2.249 179.780 177.584 -0.088 0.000 1.187 142 A CA 1.311 53.303 52.037 -0.074 0.000 0.614 142 A CB -0.415 18.543 19.000 -0.069 0.000 0.826 142 A HN 0.493 nan 8.150 nan 0.000 0.442 143 R N -0.536 119.895 120.500 -0.115 0.000 2.075 143 R HA -0.068 4.273 4.340 0.000 0.000 0.232 143 R C 2.512 178.704 176.300 -0.180 0.000 1.126 143 R CA 1.154 57.175 56.100 -0.130 0.000 0.963 143 R CB -0.488 29.729 30.300 -0.138 0.000 0.858 143 R HN 0.505 nan 8.270 nan 0.000 0.435 144 A N 1.362 124.007 122.820 -0.292 0.000 1.908 144 A HA -0.185 4.135 4.320 0.000 0.000 0.218 144 A C 2.373 179.875 177.584 -0.136 0.000 1.181 144 A CA 1.915 53.784 52.037 -0.280 0.000 0.627 144 A CB -0.652 18.128 19.000 -0.368 0.000 0.818 144 A HN 0.422 nan 8.150 nan 0.000 0.445 145 A N -0.444 122.316 122.820 -0.100 0.000 1.898 145 A HA 0.000 4.320 4.320 0.000 0.000 0.216 145 A C 2.186 179.749 177.584 -0.035 0.000 1.181 145 A CA 1.414 53.425 52.037 -0.045 0.000 0.620 145 A CB -0.577 18.404 19.000 -0.031 0.000 0.819 145 A HN 0.473 nan 8.150 nan 0.000 0.442 146 L N -0.821 120.374 121.223 -0.046 0.000 2.012 146 L HA -0.192 4.148 4.340 0.000 0.000 0.210 146 L C 2.851 179.705 176.870 -0.028 0.000 1.073 146 L CA 1.904 56.726 54.840 -0.028 0.000 0.748 146 L CB -1.001 41.041 42.059 -0.028 0.000 0.891 146 L HN 0.345 nan 8.230 nan 0.000 0.431 147 T N -0.546 113.979 114.554 -0.048 0.000 2.684 147 T HA -0.216 4.134 4.350 0.000 0.000 0.267 147 T C 1.954 176.643 174.700 -0.017 0.000 1.036 147 T CA 1.357 63.433 62.100 -0.040 0.000 1.148 147 T CB -0.122 68.708 68.868 -0.064 0.000 0.863 147 T HN 0.114 nan 8.240 nan 0.000 0.436 148 M N 0.476 120.068 119.600 -0.013 0.000 2.159 148 M HA 0.059 4.539 4.480 0.000 0.000 0.263 148 M C 2.255 178.575 176.300 0.034 0.000 1.063 148 M CA 1.103 56.414 55.300 0.018 0.000 1.110 148 M CB -1.198 31.413 32.600 0.019 0.000 1.374 148 M HN 0.293 nan 8.290 nan 0.000 0.411 149 I N -0.572 120.011 120.570 0.021 0.000 2.226 149 I HA -0.222 3.948 4.170 0.000 0.000 0.245 149 I C 2.427 178.559 176.117 0.025 0.000 1.100 149 I CA 1.384 62.701 61.300 0.027 0.000 1.374 149 I CB -0.881 37.128 38.000 0.014 0.000 1.057 149 I HN 0.324 nan 8.210 nan 0.000 0.413 150 G N 0.859 109.664 108.800 0.009 0.000 2.418 150 G HA2 -0.187 3.773 3.960 0.000 0.000 0.217 150 G HA3 -0.187 3.773 3.960 0.000 0.000 0.217 150 G C 1.718 176.615 174.900 -0.006 0.000 1.158 150 G CA 0.388 45.486 45.100 -0.004 0.000 0.771 150 G HN 0.255 nan 8.290 nan 0.000 0.545 151 L N -0.400 120.833 121.223 0.016 0.000 2.056 151 L HA -0.015 4.325 4.340 0.000 0.000 0.207 151 L C 2.974 179.926 176.870 0.137 0.000 1.078 151 L CA 1.003 55.868 54.840 0.041 0.000 0.749 151 L CB -0.357 41.771 42.059 0.114 0.000 0.901 151 L HN 0.185 nan 8.230 nan 0.000 0.433 152 R N 0.502 121.082 120.500 0.133 0.000 2.083 152 R HA -0.214 4.126 4.340 0.000 0.000 0.237 152 R C 2.315 178.691 176.300 0.127 0.000 1.137 152 R CA 1.709 57.899 56.100 0.151 0.000 0.951 152 R CB -0.006 30.355 30.300 0.101 0.000 0.851 152 R HN 0.299 nan 8.270 nan 0.000 0.434 153 K N 0.228 120.668 120.400 0.067 0.000 1.985 153 K HA -0.149 4.171 4.320 0.000 0.000 0.210 153 K C 2.120 178.732 176.600 0.020 0.000 1.047 153 K CA 1.325 57.636 56.287 0.041 0.000 0.932 153 K CB -0.178 32.331 32.500 0.015 0.000 0.716 153 K HN 0.041 nan 8.250 nan 0.000 0.439 154 K N 0.145 120.518 120.400 -0.045 0.000 2.286 154 K HA -0.146 4.175 4.320 0.000 0.000 0.203 154 K C 1.202 177.707 176.600 -0.158 0.000 1.045 154 K CA 1.268 57.467 56.287 -0.146 0.000 0.935 154 K CB 0.004 32.337 32.500 -0.278 0.000 0.737 154 K HN 0.135 nan 8.250 nan 0.000 0.460 155 F N -0.118 119.836 119.950 0.006 0.000 2.727 155 F HA 0.166 4.693 4.527 0.000 0.000 0.302 155 F C 1.144 176.948 175.800 0.007 0.000 1.097 155 F CA 0.004 58.008 58.000 0.006 0.000 1.330 155 F CB 0.761 39.765 39.000 0.006 0.000 1.084 155 F HN 0.113 nan 8.300 nan 0.000 0.578 156 G N 1.963 110.859 108.800 0.159 0.000 2.421 156 G HA2 -0.206 3.754 3.960 0.000 0.000 0.300 156 G HA3 -0.206 3.754 3.960 0.000 0.000 0.300 156 G C 0.401 175.363 174.900 0.103 0.000 0.974 156 G CA 0.146 45.308 45.100 0.103 0.000 1.062 156 G HN 0.586 nan 8.290 nan 0.000 0.514 157 A N 0.000 122.891 122.820 0.119 0.000 2.254 157 A HA 0.000 4.320 4.320 0.000 0.000 0.244 157 A CA 0.000 52.083 52.037 0.077 0.000 0.836 157 A CB 0.000 19.046 19.000 0.076 0.000 0.831 157 A HN 0.000 nan 8.150 nan 0.000 0.486