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 2jd7_1_W DATA FIRST_RESID 1 DATA SEQUENCE MLSERMLKAL NDQLNRELYS AYLYFAMAAY FEDLGLEGFA NWMKAQAEEE DATA SEQUENCE IGHALRFYNY IYDRNGRVEL DEIPKPPKEW ESPLKAFEAA YEHEKFISKS DATA SEQUENCE IYELAALAEE EKDYSTRAFL EWFINEQVEE EASVKKILDK LKFAKDSPQI DATA SEQUENCE LFMLDKELSA RAPKLPG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.271 176.300 -0.049 0.000 1.140 1 M CA 0.000 55.272 55.300 -0.047 0.000 0.988 1 M CB 0.000 32.553 32.600 -0.078 0.000 1.302 2 L N 2.543 123.724 121.223 -0.070 0.000 2.287 2 L HA 0.393 4.730 4.340 -0.005 0.000 0.287 2 L C 0.599 177.445 176.870 -0.040 0.000 1.022 2 L CA -0.538 54.267 54.840 -0.058 0.000 0.814 2 L CB 1.800 43.801 42.059 -0.096 0.000 1.217 2 L HN 0.297 nan 8.230 nan 0.000 0.420 3 S N 1.565 117.253 115.700 -0.021 0.000 2.563 3 S HA -0.035 4.432 4.470 -0.005 0.000 0.284 3 S C 1.011 175.596 174.600 -0.025 0.000 1.331 3 S CA -0.218 57.971 58.200 -0.018 0.000 1.047 3 S CB 0.983 64.178 63.200 -0.008 0.000 0.859 3 S HN 0.793 nan 8.310 nan 0.000 0.514 4 E N 1.973 122.158 120.200 -0.025 0.000 2.171 4 E HA -0.238 4.109 4.350 -0.005 0.000 0.197 4 E C 2.220 178.805 176.600 -0.025 0.000 0.997 4 E CA 1.356 57.739 56.400 -0.029 0.000 0.810 4 E CB -0.025 29.660 29.700 -0.025 0.000 0.738 4 E HN 0.728 nan 8.360 nan 0.000 0.467 5 R N -0.463 120.026 120.500 -0.017 0.000 2.080 5 R HA -0.145 4.192 4.340 -0.005 0.000 0.236 5 R C 2.503 178.796 176.300 -0.011 0.000 1.137 5 R CA 1.771 57.863 56.100 -0.013 0.000 0.943 5 R CB -0.149 30.146 30.300 -0.009 0.000 0.846 5 R HN 0.216 nan 8.270 nan 0.000 0.431 6 M N 0.196 119.793 119.600 -0.005 0.000 2.065 6 M HA -0.174 4.303 4.480 -0.005 0.000 0.259 6 M C 2.303 178.602 176.300 -0.002 0.000 1.069 6 M CA 1.337 56.643 55.300 0.009 0.000 1.110 6 M CB -0.936 31.679 32.600 0.025 0.000 1.328 6 M HN 0.174 nan 8.290 nan 0.000 0.405 7 L N 1.232 122.439 121.223 -0.026 0.000 1.997 7 L HA -0.262 4.075 4.340 -0.005 0.000 0.216 7 L C 2.368 179.211 176.870 -0.045 0.000 1.074 7 L CA 2.018 56.827 54.840 -0.052 0.000 0.763 7 L CB -0.709 41.303 42.059 -0.079 0.000 0.890 7 L HN 0.242 nan 8.230 nan 0.000 0.434 8 K N -0.370 120.008 120.400 -0.037 0.000 2.057 8 K HA -0.077 4.240 4.320 -0.005 0.000 0.207 8 K C 2.073 178.649 176.600 -0.039 0.000 1.049 8 K CA 1.427 57.692 56.287 -0.037 0.000 0.931 8 K CB -0.814 31.669 32.500 -0.029 0.000 0.714 8 K HN 0.468 nan 8.250 nan 0.000 0.440 9 A N 1.970 124.773 122.820 -0.030 0.000 1.933 9 A HA -0.105 4.212 4.320 -0.005 0.000 0.218 9 A C 2.355 179.903 177.584 -0.061 0.000 1.175 9 A CA 1.182 53.197 52.037 -0.037 0.000 0.628 9 A CB -0.643 18.347 19.000 -0.017 0.000 0.814 9 A HN 0.156 nan 8.150 nan 0.000 0.444 10 L N -0.487 120.721 121.223 -0.024 0.000 2.005 10 L HA -0.174 4.163 4.340 -0.005 0.000 0.207 10 L C 2.357 179.174 176.870 -0.088 0.000 1.072 10 L CA 1.206 56.039 54.840 -0.011 0.000 0.744 10 L CB -0.700 41.433 42.059 0.123 0.000 0.895 10 L HN 0.366 nan 8.230 nan 0.000 0.433 11 N N 0.137 118.803 118.700 -0.058 0.000 2.184 11 N HA -0.220 4.517 4.740 -0.005 0.000 0.190 11 N C 1.362 176.824 175.510 -0.081 0.000 1.011 11 N CA 1.579 54.594 53.050 -0.057 0.000 0.867 11 N CB -0.282 38.176 38.487 -0.049 0.000 0.993 11 N HN 0.388 nan 8.380 nan 0.000 0.433 12 D N 0.400 120.742 120.400 -0.098 0.000 2.123 12 D HA -0.122 4.515 4.640 -0.005 0.000 0.200 12 D C 1.978 178.177 176.300 -0.168 0.000 0.976 12 D CA 0.830 54.771 54.000 -0.098 0.000 0.831 12 D CB -0.137 40.618 40.800 -0.076 0.000 0.974 12 D HN 0.191 nan 8.370 nan 0.000 0.469 13 Q N 0.924 120.537 119.800 -0.311 0.000 2.119 13 Q HA -0.050 4.287 4.340 -0.005 0.000 0.201 13 Q C 2.218 177.873 176.000 -0.576 0.000 0.972 13 Q CA 0.733 56.212 55.803 -0.539 0.000 0.847 13 Q CB -0.585 27.608 28.738 -0.907 0.000 0.903 13 Q HN 0.307 nan 8.270 nan 0.000 0.433 14 L N 0.287 121.214 121.223 -0.492 0.000 1.990 14 L HA -0.277 4.060 4.340 -0.005 0.000 0.213 14 L C 1.804 178.655 176.870 -0.031 0.000 1.072 14 L CA 1.917 56.657 54.840 -0.167 0.000 0.755 14 L CB -0.401 41.672 42.059 0.024 0.000 0.889 14 L HN 0.371 nan 8.230 nan 0.000 0.432 15 N N -0.726 117.962 118.700 -0.021 0.000 2.309 15 N HA -0.164 4.573 4.740 -0.005 0.000 0.182 15 N C 1.832 177.403 175.510 0.102 0.000 1.018 15 N CA 0.821 53.900 53.050 0.049 0.000 0.876 15 N CB -0.051 38.459 38.487 0.039 0.000 0.972 15 N HN 0.406 nan 8.380 nan 0.000 0.434 16 R N 1.093 121.626 120.500 0.055 0.000 2.092 16 R HA -0.034 4.302 4.340 -0.005 0.000 0.231 16 R C 1.785 178.223 176.300 0.231 0.000 1.119 16 R CA 0.850 57.041 56.100 0.153 0.000 0.970 16 R CB 0.098 30.422 30.300 0.040 0.000 0.864 16 R HN 0.202 nan 8.270 nan 0.000 0.440 17 E N 0.772 121.060 120.200 0.147 0.000 2.077 17 E HA -0.174 4.173 4.350 -0.005 0.000 0.193 17 E C 2.107 178.847 176.600 0.233 0.000 0.989 17 E CA 0.998 57.541 56.400 0.239 0.000 0.800 17 E CB -0.148 29.720 29.700 0.279 0.000 0.746 17 E HN 0.357 nan 8.360 nan 0.000 0.452 18 L N -0.066 121.269 121.223 0.187 0.000 2.083 18 L HA -0.187 4.150 4.340 -0.005 0.000 0.209 18 L C 2.571 179.550 176.870 0.181 0.000 1.083 18 L CA 1.123 56.054 54.840 0.152 0.000 0.752 18 L CB -0.506 41.619 42.059 0.109 0.000 0.899 18 L HN 0.130 nan 8.230 nan 0.000 0.433 19 Y N 0.336 120.722 120.300 0.144 0.000 2.293 19 Y HA -0.206 4.341 4.550 -0.005 0.000 0.291 19 Y C 2.687 178.666 175.900 0.132 0.000 1.137 19 Y CA 1.431 59.633 58.100 0.170 0.000 1.202 19 Y CB -0.089 38.471 38.460 0.167 0.000 0.990 19 Y HN 0.052 nan 8.280 nan 0.000 0.537 20 S N 0.492 116.245 115.700 0.087 0.000 2.348 20 S HA -0.220 4.247 4.470 -0.005 0.000 0.221 20 S C 2.331 176.845 174.600 -0.143 0.000 1.033 20 S CA 1.199 59.354 58.200 -0.076 0.000 1.010 20 S CB -0.943 62.441 63.200 0.307 0.000 0.891 20 S HN 0.655 nan 8.310 nan 0.000 0.442 21 A N 0.611 123.489 122.820 0.097 0.000 1.917 21 A HA -0.201 4.115 4.320 -0.005 0.000 0.219 21 A C 2.020 179.690 177.584 0.144 0.000 1.182 21 A CA 1.912 54.044 52.037 0.160 0.000 0.633 21 A CB -0.990 18.086 19.000 0.126 0.000 0.819 21 A HN 0.565 nan 8.150 nan 0.000 0.448 22 Y N -0.499 119.719 120.300 -0.137 0.000 2.373 22 Y HA -0.004 4.543 4.550 -0.005 0.000 0.293 22 Y C 1.956 177.728 175.900 -0.213 0.000 1.129 22 Y CA 0.851 58.894 58.100 -0.095 0.000 1.226 22 Y CB -0.276 38.127 38.460 -0.096 0.000 1.000 22 Y HN 0.284 nan 8.280 nan 0.000 0.549 23 L N -1.004 119.907 121.223 -0.520 0.000 2.044 23 L HA -0.166 4.171 4.340 -0.005 0.000 0.205 23 L C 1.838 178.502 176.870 -0.343 0.000 1.075 23 L CA 1.852 56.324 54.840 -0.613 0.000 0.747 23 L CB -1.191 40.288 42.059 -0.967 0.000 0.903 23 L HN 0.094 nan 8.230 nan 0.000 0.435 24 Y N -1.403 118.854 120.300 -0.072 0.000 2.224 24 Y HA -0.216 4.331 4.550 -0.005 0.000 0.289 24 Y C 2.401 178.386 175.900 0.142 0.000 1.146 24 Y CA 1.392 59.507 58.100 0.025 0.000 1.182 24 Y CB -1.068 37.424 38.460 0.054 0.000 0.983 24 Y HN 0.230 nan 8.280 nan 0.000 0.524 25 F N 0.505 120.524 119.950 0.115 0.000 2.126 25 F HA -0.227 4.297 4.527 -0.005 0.000 0.299 25 F C 2.292 178.118 175.800 0.043 0.000 1.096 25 F CA 0.929 58.986 58.000 0.095 0.000 1.255 25 F CB -0.878 38.195 39.000 0.122 0.000 0.997 25 F HN 0.001 nan 8.300 nan 0.000 0.479 26 A N 0.197 122.972 122.820 -0.075 0.000 1.877 26 A HA -0.218 4.099 4.320 -0.005 0.000 0.216 26 A C 2.358 179.977 177.584 0.058 0.000 1.186 26 A CA 1.917 53.882 52.037 -0.120 0.000 0.620 26 A CB -0.808 18.134 19.000 -0.097 0.000 0.822 26 A HN 0.446 nan 8.150 nan 0.000 0.443 27 M N -0.477 119.152 119.600 0.049 0.000 2.080 27 M HA -0.202 4.274 4.480 -0.005 0.000 0.260 27 M C 2.558 178.958 176.300 0.167 0.000 1.068 27 M CA 1.495 56.746 55.300 -0.083 0.000 1.109 27 M CB -0.538 31.934 32.600 -0.213 0.000 1.342 27 M HN 0.503 nan 8.290 nan 0.000 0.405 28 A N 0.653 123.639 122.820 0.276 0.000 1.869 28 A HA -0.235 4.082 4.320 -0.005 0.000 0.218 28 A C 2.367 180.064 177.584 0.189 0.000 1.203 28 A CA 2.507 54.742 52.037 0.330 0.000 0.638 28 A CB -1.305 17.883 19.000 0.314 0.000 0.831 28 A HN 0.550 nan 8.150 nan 0.000 0.450 29 A N -1.924 120.897 122.820 0.002 0.000 2.032 29 A HA -0.137 4.180 4.320 -0.005 0.000 0.221 29 A C 2.105 179.711 177.584 0.037 0.000 1.165 29 A CA 1.926 53.934 52.037 -0.048 0.000 0.645 29 A CB -0.735 18.152 19.000 -0.189 0.000 0.807 29 A HN 0.922 nan 8.150 nan 0.000 0.453 30 Y N -0.860 119.405 120.300 -0.058 0.000 2.206 30 Y HA -0.072 4.476 4.550 -0.004 0.000 0.292 30 Y C 1.831 177.655 175.900 -0.126 0.000 1.123 30 Y CA 1.536 59.572 58.100 -0.106 0.000 1.142 30 Y CB -0.491 37.906 38.460 -0.105 0.000 1.006 30 Y HN 0.219 nan 8.280 nan 0.000 0.518 31 F N 1.007 120.890 119.950 -0.112 0.000 2.134 31 F HA -0.103 4.420 4.527 -0.006 0.000 0.299 31 F C 2.468 178.207 175.800 -0.102 0.000 1.097 31 F CA 1.774 59.668 58.000 -0.176 0.000 1.264 31 F CB -1.034 38.004 39.000 0.063 0.000 1.001 31 F HN 0.089 nan 8.300 nan 0.000 0.479 32 E N 0.547 120.840 120.200 0.156 0.000 2.086 32 E HA -0.293 4.054 4.350 -0.005 0.000 0.200 32 E C 1.804 178.416 176.600 0.021 0.000 1.012 32 E CA 1.967 58.423 56.400 0.092 0.000 0.812 32 E CB -0.407 29.339 29.700 0.077 0.000 0.743 32 E HN 0.405 nan 8.360 nan 0.000 0.453 33 D N -1.351 119.028 120.400 -0.035 0.000 2.144 33 D HA -0.137 4.500 4.640 -0.005 0.000 0.200 33 D C 1.614 177.864 176.300 -0.083 0.000 0.978 33 D CA 0.598 54.564 54.000 -0.056 0.000 0.833 33 D CB -0.059 40.703 40.800 -0.063 0.000 0.961 33 D HN 0.144 nan 8.370 nan 0.000 0.470 34 L N -0.122 121.003 121.223 -0.163 0.000 2.265 34 L HA 0.132 4.469 4.340 -0.005 0.000 0.215 34 L C 2.085 178.936 176.870 -0.032 0.000 1.117 34 L CA 1.867 56.625 54.840 -0.138 0.000 0.782 34 L CB -0.806 41.115 42.059 -0.229 0.000 0.914 34 L HN 0.432 nan 8.230 nan 0.000 0.441 35 G N -1.415 107.388 108.800 0.006 0.000 2.159 35 G HA2 -0.254 3.703 3.960 -0.005 0.000 0.227 35 G HA3 -0.254 3.703 3.960 -0.005 0.000 0.227 35 G C 0.409 175.347 174.900 0.063 0.000 0.986 35 G CA 0.106 45.227 45.100 0.036 0.000 0.651 35 G HN 0.267 nan 8.290 nan 0.000 0.523 36 L N 1.352 122.634 121.223 0.098 0.000 2.399 36 L HA 0.339 4.676 4.340 -0.005 0.000 0.257 36 L C 1.628 178.591 176.870 0.156 0.000 1.236 36 L CA -0.352 54.578 54.840 0.150 0.000 1.144 36 L CB 0.315 42.500 42.059 0.210 0.000 1.379 36 L HN 0.247 nan 8.230 nan 0.000 0.414 37 E N 1.748 121.997 120.200 0.083 0.000 2.153 37 E HA -0.170 4.176 4.350 -0.005 0.000 0.194 37 E C 2.010 178.643 176.600 0.056 0.000 0.988 37 E CA 1.166 57.609 56.400 0.071 0.000 0.811 37 E CB 0.169 29.890 29.700 0.036 0.000 0.746 37 E HN 0.866 nan 8.360 nan 0.000 0.466 38 G N 0.173 108.971 108.800 -0.003 0.000 2.394 38 G HA2 -0.201 3.756 3.960 -0.005 0.000 0.215 38 G HA3 -0.201 3.756 3.960 -0.005 0.000 0.215 38 G C 1.228 176.060 174.900 -0.112 0.000 1.165 38 G CA 0.107 45.157 45.100 -0.083 0.000 0.784 38 G HN 0.128 nan 8.290 nan 0.000 0.535 39 F N 1.798 121.641 119.950 -0.178 0.000 2.075 39 F HA -0.017 4.506 4.527 -0.006 0.000 0.297 39 F C 3.123 178.848 175.800 -0.125 0.000 1.113 39 F CA 1.275 59.036 58.000 -0.399 0.000 1.218 39 F CB -0.286 38.101 39.000 -1.022 0.000 0.984 39 F HN 0.230 nan 8.300 nan 0.000 0.472 40 A N 0.277 123.246 122.820 0.249 0.000 1.892 40 A HA -0.259 4.058 4.320 -0.005 0.000 0.218 40 A C 2.073 179.809 177.584 0.253 0.000 1.188 40 A CA 2.220 54.452 52.037 0.325 0.000 0.631 40 A CB -0.937 18.229 19.000 0.277 0.000 0.822 40 A HN 0.392 nan 8.150 nan 0.000 0.447 41 N N -1.548 117.255 118.700 0.172 0.000 2.120 41 N HA -0.191 4.546 4.740 -0.005 0.000 0.188 41 N C 1.410 177.011 175.510 0.152 0.000 1.024 41 N CA 1.454 54.584 53.050 0.133 0.000 0.852 41 N CB -0.607 37.924 38.487 0.073 0.000 1.003 41 N HN 0.778 nan 8.380 nan 0.000 0.424 42 W N 1.312 122.593 121.300 -0.032 0.000 2.338 42 W HA -0.102 4.555 4.660 -0.005 0.000 0.304 42 W C 2.105 178.623 176.519 -0.002 0.000 1.212 42 W CA 1.190 58.509 57.345 -0.043 0.000 1.264 42 W CB -0.008 29.398 29.460 -0.090 0.000 1.142 42 W HN -0.030 nan 8.180 nan 0.000 0.512 43 M N 0.473 120.357 119.600 0.473 0.000 2.132 43 M HA -0.166 4.311 4.480 -0.005 0.000 0.263 43 M C 1.796 178.219 176.300 0.205 0.000 1.065 43 M CA 1.775 57.306 55.300 0.386 0.000 1.122 43 M CB -1.278 31.616 32.600 0.489 0.000 1.365 43 M HN 0.052 nan 8.290 nan 0.000 0.411 44 K N 0.269 120.792 120.400 0.204 0.000 2.057 44 K HA -0.079 4.238 4.320 -0.005 0.000 0.207 44 K C 2.111 178.701 176.600 -0.017 0.000 1.049 44 K CA 1.561 57.934 56.287 0.142 0.000 0.931 44 K CB -0.404 32.189 32.500 0.155 0.000 0.714 44 K HN 0.279 nan 8.250 nan 0.000 0.440 45 A N 1.412 124.168 122.820 -0.107 0.000 1.908 45 A HA -0.278 4.039 4.320 -0.005 0.000 0.218 45 A C 2.239 179.631 177.584 -0.320 0.000 1.181 45 A CA 1.798 53.699 52.037 -0.227 0.000 0.627 45 A CB -0.551 18.257 19.000 -0.321 0.000 0.818 45 A HN 0.255 nan 8.150 nan 0.000 0.445 46 Q N -0.163 119.362 119.800 -0.459 0.000 2.050 46 Q HA -0.070 4.266 4.340 -0.005 0.000 0.202 46 Q C 2.126 178.000 176.000 -0.210 0.000 0.980 46 Q CA 2.288 57.789 55.803 -0.502 0.000 0.840 46 Q CB -0.718 27.550 28.738 -0.783 0.000 0.898 46 Q HN 0.566 nan 8.270 nan 0.000 0.424 47 A N 0.514 123.321 122.820 -0.023 0.000 1.869 47 A HA -0.327 3.990 4.320 -0.005 0.000 0.218 47 A C 2.006 179.583 177.584 -0.012 0.000 1.203 47 A CA 2.121 54.213 52.037 0.091 0.000 0.638 47 A CB -0.949 18.125 19.000 0.123 0.000 0.831 47 A HN 0.602 nan 8.150 nan 0.000 0.450 48 E N -1.004 119.153 120.200 -0.071 0.000 2.097 48 E HA -0.249 4.098 4.350 -0.005 0.000 0.196 48 E C 2.119 178.652 176.600 -0.112 0.000 1.000 48 E CA 1.383 57.730 56.400 -0.089 0.000 0.804 48 E CB -0.163 29.479 29.700 -0.097 0.000 0.740 48 E HN 0.814 nan 8.360 nan 0.000 0.454 49 E N 0.502 120.600 120.200 -0.171 0.000 2.085 49 E HA -0.236 4.110 4.350 -0.005 0.000 0.194 49 E C 1.829 178.207 176.600 -0.370 0.000 0.994 49 E CA 0.985 57.236 56.400 -0.249 0.000 0.801 49 E CB 0.185 29.711 29.700 -0.289 0.000 0.743 49 E HN 0.164 nan 8.360 nan 0.000 0.453 50 E N 0.529 120.596 120.200 -0.222 0.000 2.077 50 E HA -0.177 4.170 4.350 -0.005 0.000 0.193 50 E C 2.246 178.874 176.600 0.047 0.000 0.989 50 E CA 0.807 57.159 56.400 -0.081 0.000 0.800 50 E CB -0.269 29.523 29.700 0.152 0.000 0.746 50 E HN 0.467 nan 8.360 nan 0.000 0.452 51 I N 0.935 121.520 120.570 0.025 0.000 2.264 51 I HA -0.217 3.950 4.170 -0.005 0.000 0.248 51 I C 2.466 178.626 176.117 0.072 0.000 1.111 51 I CA 1.332 62.661 61.300 0.048 0.000 1.382 51 I CB -0.576 37.423 38.000 -0.002 0.000 1.060 51 I HN 0.120 nan 8.210 nan 0.000 0.418 52 G N -0.245 108.571 108.800 0.027 0.000 2.418 52 G HA2 -0.244 3.712 3.960 -0.005 0.000 0.217 52 G HA3 -0.244 3.712 3.960 -0.005 0.000 0.217 52 G C 1.398 176.437 174.900 0.232 0.000 1.158 52 G CA 0.804 45.945 45.100 0.069 0.000 0.771 52 G HN 0.476 nan 8.290 nan 0.000 0.545 53 H N 0.447 119.662 119.070 0.242 0.000 2.353 53 H HA 0.018 4.571 4.556 -0.005 0.000 0.300 53 H C 2.998 178.647 175.328 0.535 0.000 1.090 53 H CA 0.498 56.821 56.048 0.458 0.000 1.327 53 H CB 0.122 30.248 29.762 0.606 0.000 1.383 53 H HN 0.444 nan 8.280 nan 0.000 0.508 54 A N 1.350 124.468 122.820 0.497 0.000 1.865 54 A HA -0.166 4.151 4.320 -0.005 0.000 0.217 54 A C 2.372 180.198 177.584 0.404 0.000 1.191 54 A CA 1.280 53.569 52.037 0.419 0.000 0.623 54 A CB -0.919 18.234 19.000 0.255 0.000 0.826 54 A HN 0.299 nan 8.150 nan 0.000 0.444 55 L N -1.249 120.127 121.223 0.256 0.000 2.189 55 L HA -0.238 4.099 4.340 -0.005 0.000 0.214 55 L C 2.830 179.860 176.870 0.267 0.000 1.097 55 L CA 1.492 56.441 54.840 0.180 0.000 0.764 55 L CB -0.400 41.678 42.059 0.033 0.000 0.900 55 L HN 0.378 nan 8.230 nan 0.000 0.436 56 R N -1.190 119.478 120.500 0.279 0.000 2.090 56 R HA -0.097 4.239 4.340 -0.005 0.000 0.228 56 R C 2.174 178.680 176.300 0.343 0.000 1.110 56 R CA 1.229 57.468 56.100 0.231 0.000 0.973 56 R CB -0.231 30.112 30.300 0.072 0.000 0.869 56 R HN 0.158 nan 8.270 nan 0.000 0.440 57 F N -0.910 119.308 119.950 0.447 0.000 2.146 57 F HA -0.201 4.323 4.527 -0.005 0.000 0.298 57 F C 2.205 178.162 175.800 0.263 0.000 1.096 57 F CA 1.239 59.446 58.000 0.344 0.000 1.275 57 F CB -0.655 38.478 39.000 0.222 0.000 1.008 57 F HN 0.023 nan 8.300 nan 0.000 0.480 58 Y N 1.617 122.111 120.300 0.323 0.000 2.128 58 Y HA -0.269 4.278 4.550 -0.005 0.000 0.284 58 Y C 2.116 178.167 175.900 0.251 0.000 1.154 58 Y CA 1.834 60.082 58.100 0.247 0.000 1.149 58 Y CB -0.824 37.782 38.460 0.243 0.000 0.976 58 Y HN -0.024 nan 8.280 nan 0.000 0.505 59 N N -0.984 118.036 118.700 0.533 0.000 2.396 59 N HA -0.179 4.558 4.740 -0.005 0.000 0.180 59 N C 1.596 177.215 175.510 0.182 0.000 1.028 59 N CA 1.276 54.543 53.050 0.363 0.000 0.893 59 N CB -0.754 37.893 38.487 0.267 0.000 0.967 59 N HN 0.550 nan 8.380 nan 0.000 0.440 60 Y N 1.524 121.807 120.300 -0.028 0.000 2.206 60 Y HA 0.079 4.626 4.550 -0.005 0.000 0.292 60 Y C 2.124 177.870 175.900 -0.256 0.000 1.123 60 Y CA 0.905 58.845 58.100 -0.267 0.000 1.142 60 Y CB -0.401 37.539 38.460 -0.868 0.000 1.006 60 Y HN -0.134 nan 8.280 nan 0.000 0.518 61 I N -0.540 119.852 120.570 -0.297 0.000 2.145 61 I HA -0.416 3.751 4.170 -0.005 0.000 0.244 61 I C 1.831 177.637 176.117 -0.518 0.000 1.075 61 I CA 1.872 62.906 61.300 -0.443 0.000 1.332 61 I CB -0.589 37.169 38.000 -0.404 0.000 1.033 61 I HN 0.221 nan 8.210 nan 0.000 0.410 62 Y N 0.478 120.614 120.300 -0.272 0.000 2.373 62 Y HA -0.198 4.349 4.550 -0.005 0.000 0.293 62 Y C 2.239 178.013 175.900 -0.210 0.000 1.129 62 Y CA 1.025 58.985 58.100 -0.234 0.000 1.226 62 Y CB -0.542 37.784 38.460 -0.224 0.000 1.000 62 Y HN 0.186 nan 8.280 nan 0.000 0.549 63 D N -0.445 119.882 120.400 -0.120 0.000 2.264 63 D HA -0.089 4.548 4.640 -0.005 0.000 0.208 63 D C 1.561 177.717 176.300 -0.240 0.000 0.966 63 D CA 0.902 54.810 54.000 -0.152 0.000 0.864 63 D CB 0.035 40.745 40.800 -0.149 0.000 0.933 63 D HN 0.156 nan 8.370 nan 0.000 0.499 64 R N 0.333 120.597 120.500 -0.393 0.000 2.427 64 R HA 0.109 4.446 4.340 -0.005 0.000 0.262 64 R C 0.329 176.485 176.300 -0.241 0.000 0.943 64 R CA -0.252 55.626 56.100 -0.371 0.000 1.081 64 R CB -0.610 29.337 30.300 -0.588 0.000 1.166 64 R HN 0.014 nan 8.270 nan 0.000 0.534 65 N N -0.416 118.174 118.700 -0.184 0.000 2.829 65 N HA -0.140 4.597 4.740 -0.005 0.000 0.250 65 N C 0.179 175.600 175.510 -0.148 0.000 1.090 65 N CA 1.028 54.011 53.050 -0.112 0.000 0.781 65 N CB -1.014 37.424 38.487 -0.082 0.000 1.124 65 N HN 0.428 nan 8.380 nan 0.000 0.559 66 G N -0.253 108.392 108.800 -0.259 0.000 2.510 66 G HA2 0.579 4.535 3.960 -0.005 0.000 0.280 66 G HA3 0.579 4.535 3.960 -0.005 0.000 0.280 66 G C -0.431 174.222 174.900 -0.411 0.000 1.386 66 G CA -0.194 44.729 45.100 -0.295 0.000 1.047 66 G HN 0.402 nan 8.290 nan 0.000 0.527 67 R N -1.328 118.931 120.500 -0.402 0.000 2.575 67 R HA 0.493 4.830 4.340 -0.005 0.000 0.293 67 R C -1.024 175.042 176.300 -0.391 0.000 0.983 67 R CA -0.563 55.317 56.100 -0.367 0.000 0.887 67 R CB 1.515 31.736 30.300 -0.132 0.000 1.184 67 R HN 0.324 nan 8.270 nan 0.000 0.445 68 V N 3.729 123.384 119.914 -0.432 0.000 2.686 68 V HA 0.324 4.441 4.120 -0.005 0.000 0.295 68 V C 0.125 176.183 176.094 -0.059 0.000 1.055 68 V CA -0.102 62.064 62.300 -0.223 0.000 1.050 68 V CB 1.335 33.072 31.823 -0.142 0.000 0.984 68 V HN 0.795 nan 8.190 nan 0.000 0.482 69 E N 4.030 124.212 120.200 -0.030 0.000 2.234 69 E HA 0.525 4.872 4.350 -0.005 0.000 0.266 69 E C -1.577 175.039 176.600 0.027 0.000 0.877 69 E CA -0.710 55.693 56.400 0.005 0.000 0.758 69 E CB 1.602 31.295 29.700 -0.012 0.000 1.170 69 E HN 0.598 nan 8.360 nan 0.000 0.415 70 L N 4.714 125.963 121.223 0.044 0.000 2.272 70 L HA 0.417 4.754 4.340 -0.005 0.000 0.289 70 L C -0.251 176.639 176.870 0.032 0.000 1.032 70 L CA -0.780 54.090 54.840 0.050 0.000 0.810 70 L CB 0.992 43.092 42.059 0.067 0.000 1.205 70 L HN 0.518 nan 8.230 nan 0.000 0.422 71 D N 1.813 122.230 120.400 0.029 0.000 2.440 71 D HA 0.225 4.862 4.640 -0.005 0.000 0.258 71 D C -0.155 176.160 176.300 0.026 0.000 1.092 71 D CA -0.590 53.423 54.000 0.022 0.000 1.016 71 D CB 1.107 41.915 40.800 0.014 0.000 1.141 71 D HN 0.534 nan 8.370 nan 0.000 0.552 72 E N -0.241 119.972 120.200 0.023 0.000 2.418 72 E HA 0.221 4.567 4.350 -0.005 0.000 0.261 72 E C -0.429 176.198 176.600 0.045 0.000 1.070 72 E CA -0.049 56.367 56.400 0.027 0.000 0.931 72 E CB 0.434 30.149 29.700 0.026 0.000 0.954 72 E HN 0.285 nan 8.360 nan 0.000 0.439 73 I N 3.064 123.666 120.570 0.054 0.000 2.328 73 I HA 0.255 4.422 4.170 -0.005 0.000 0.287 73 I C -2.062 174.178 176.117 0.205 0.000 1.012 73 I CA -2.374 59.001 61.300 0.125 0.000 1.195 73 I CB 1.038 39.058 38.000 0.033 0.000 1.350 73 I HN 0.447 nan 8.210 nan 0.000 0.464 74 P HA 0.051 nan 4.420 nan 0.000 0.269 74 P C -0.368 177.129 177.300 0.329 0.000 1.215 74 P CA -0.587 62.607 63.100 0.156 0.000 0.780 74 P CB 0.551 32.230 31.700 -0.036 0.000 0.898 75 K N 3.414 123.948 120.400 0.224 0.000 2.472 75 K HA 0.053 4.370 4.320 -0.005 0.000 0.280 75 K C -1.866 174.852 176.600 0.197 0.000 1.028 75 K CA -0.906 55.498 56.287 0.194 0.000 1.045 75 K CB -0.232 32.317 32.500 0.082 0.000 0.902 75 K HN 0.374 nan 8.250 nan 0.000 0.478 76 P HA 0.311 nan 4.420 nan 0.000 0.278 76 P C -2.653 174.599 177.300 -0.080 0.000 1.266 76 P CA -1.561 61.590 63.100 0.086 0.000 0.807 76 P CB -0.083 31.521 31.700 -0.160 0.000 1.094 77 P HA 0.104 nan 4.420 nan 0.000 0.268 77 P C 0.724 177.737 177.300 -0.478 0.000 1.208 77 P CA 0.053 62.919 63.100 -0.391 0.000 0.777 77 P CB 0.549 31.857 31.700 -0.653 0.000 0.875 78 K N 0.551 120.651 120.400 -0.499 0.000 2.308 78 K HA 0.089 4.406 4.320 -0.005 0.000 0.197 78 K C 0.386 176.733 176.600 -0.422 0.000 1.049 78 K CA 0.651 56.730 56.287 -0.346 0.000 0.991 78 K CB 0.468 32.839 32.500 -0.215 0.000 0.836 78 K HN 0.466 nan 8.250 nan 0.000 0.500 79 E N -0.846 118.860 120.200 -0.824 0.000 2.390 79 E HA 0.246 4.593 4.350 -0.005 0.000 0.277 79 E C -1.660 174.315 176.600 -1.042 0.000 0.939 79 E CA -0.951 55.093 56.400 -0.594 0.000 0.769 79 E CB 1.290 30.814 29.700 -0.292 0.000 1.251 79 E HN 0.066 nan 8.360 nan 0.000 0.450 80 W N 1.212 122.079 121.300 -0.722 0.000 3.032 80 W HA 0.201 4.857 4.660 -0.006 0.000 0.341 80 W C 0.860 177.219 176.519 -0.268 0.000 1.202 80 W CA -0.445 56.579 57.345 -0.534 0.000 1.132 80 W CB 1.533 30.581 29.460 -0.686 0.000 1.465 80 W HN 0.765 nan 8.180 nan 0.000 0.576 81 E N 0.585 120.845 120.200 0.100 0.000 2.385 81 E HA 0.010 4.356 4.350 -0.005 0.000 0.194 81 E C 0.251 176.949 176.600 0.163 0.000 1.013 81 E CA 1.107 57.568 56.400 0.102 0.000 0.866 81 E CB 0.494 30.229 29.700 0.058 0.000 0.832 81 E HN 0.323 nan 8.360 nan 0.000 0.500 82 S N -1.647 114.175 115.700 0.203 0.000 2.595 82 S HA 0.252 4.719 4.470 -0.005 0.000 0.270 82 S C -2.617 172.133 174.600 0.249 0.000 1.145 82 S CA -1.071 57.266 58.200 0.228 0.000 0.825 82 S CB 1.538 64.817 63.200 0.132 0.000 1.107 82 S HN -0.252 nan 8.310 nan 0.000 0.461 83 P HA -0.150 nan 4.420 nan 0.000 0.218 83 P C 1.723 179.178 177.300 0.260 0.000 1.154 83 P CA 1.094 64.384 63.100 0.316 0.000 0.872 83 P CB -0.020 31.709 31.700 0.048 0.000 0.790 84 L N -0.302 121.010 121.223 0.148 0.000 2.012 84 L HA -0.163 4.174 4.340 -0.005 0.000 0.210 84 L C 2.015 178.977 176.870 0.154 0.000 1.073 84 L CA 2.122 57.041 54.840 0.132 0.000 0.748 84 L CB -1.334 40.774 42.059 0.081 0.000 0.891 84 L HN -0.240 nan 8.230 nan 0.000 0.431 85 K N -0.331 120.146 120.400 0.127 0.000 2.148 85 K HA 0.028 4.345 4.320 -0.005 0.000 0.204 85 K C 2.096 178.704 176.600 0.012 0.000 1.050 85 K CA 1.221 57.582 56.287 0.124 0.000 0.942 85 K CB -0.563 32.034 32.500 0.161 0.000 0.724 85 K HN 0.492 nan 8.250 nan 0.000 0.446 86 A N -0.224 122.485 122.820 -0.186 0.000 1.883 86 A HA -0.157 4.160 4.320 -0.005 0.000 0.217 86 A C 2.004 179.382 177.584 -0.343 0.000 1.186 86 A CA 1.418 53.007 52.037 -0.747 0.000 0.624 86 A CB -0.776 17.783 19.000 -0.736 0.000 0.822 86 A HN 0.298 nan 8.150 nan 0.000 0.444 87 F N 0.003 119.918 119.950 -0.058 0.000 2.325 87 F HA -0.044 4.480 4.527 -0.005 0.000 0.299 87 F C 2.399 178.251 175.800 0.087 0.000 1.090 87 F CA 1.481 59.499 58.000 0.030 0.000 1.392 87 F CB -0.060 38.950 39.000 0.017 0.000 1.053 87 F HN 0.317 nan 8.300 nan 0.000 0.521 88 E N 0.018 120.354 120.200 0.227 0.000 2.072 88 E HA -0.204 4.143 4.350 -0.005 0.000 0.191 88 E C 2.421 179.165 176.600 0.239 0.000 0.985 88 E CA 1.017 57.562 56.400 0.241 0.000 0.801 88 E CB -0.303 29.511 29.700 0.191 0.000 0.750 88 E HN 0.370 nan 8.360 nan 0.000 0.452 89 A N 1.467 124.376 122.820 0.148 0.000 1.902 89 A HA -0.153 4.163 4.320 -0.005 0.000 0.217 89 A C 2.382 180.078 177.584 0.187 0.000 1.181 89 A CA 1.764 53.906 52.037 0.175 0.000 0.623 89 A CB -0.667 18.474 19.000 0.236 0.000 0.818 89 A HN 0.301 nan 8.150 nan 0.000 0.443 90 A N -1.671 121.220 122.820 0.118 0.000 1.902 90 A HA -0.112 4.204 4.320 -0.005 0.000 0.217 90 A C 2.147 179.973 177.584 0.403 0.000 1.181 90 A CA 1.669 53.855 52.037 0.249 0.000 0.623 90 A CB -0.803 18.269 19.000 0.119 0.000 0.818 90 A HN 0.664 nan 8.150 nan 0.000 0.443 91 Y N 0.596 121.029 120.300 0.222 0.000 2.224 91 Y HA -0.135 4.412 4.550 -0.005 0.000 0.289 91 Y C 2.268 178.294 175.900 0.209 0.000 1.146 91 Y CA 1.875 60.108 58.100 0.222 0.000 1.182 91 Y CB -0.012 38.563 38.460 0.193 0.000 0.983 91 Y HN 0.308 nan 8.280 nan 0.000 0.524 92 E N -1.339 118.988 120.200 0.212 0.000 2.158 92 E HA -0.174 4.173 4.350 -0.005 0.000 0.191 92 E C 1.967 178.644 176.600 0.128 0.000 0.982 92 E CA 1.074 57.531 56.400 0.095 0.000 0.823 92 E CB -0.392 29.394 29.700 0.143 0.000 0.766 92 E HN 0.634 nan 8.360 nan 0.000 0.468 93 H N 1.034 120.195 119.070 0.152 0.000 2.357 93 H HA -0.025 4.528 4.556 -0.005 0.000 0.301 93 H C 1.847 177.323 175.328 0.248 0.000 1.082 93 H CA 1.544 57.721 56.048 0.216 0.000 1.342 93 H CB 0.426 30.298 29.762 0.183 0.000 1.389 93 H HN -0.035 nan 8.280 nan 0.000 0.511 94 E N 0.788 121.138 120.200 0.249 0.000 2.110 94 E HA -0.142 4.205 4.350 -0.005 0.000 0.193 94 E C 2.113 178.715 176.600 0.003 0.000 0.988 94 E CA 0.827 57.330 56.400 0.172 0.000 0.804 94 E CB -0.079 29.766 29.700 0.242 0.000 0.745 94 E HN 0.501 nan 8.360 nan 0.000 0.458 95 K N -0.067 120.285 120.400 -0.081 0.000 2.103 95 K HA -0.161 4.156 4.320 -0.005 0.000 0.207 95 K C 2.033 178.608 176.600 -0.042 0.000 1.048 95 K CA 1.207 57.428 56.287 -0.109 0.000 0.930 95 K CB -0.281 32.112 32.500 -0.179 0.000 0.716 95 K HN 0.065 nan 8.250 nan 0.000 0.444 96 F N 1.639 121.485 119.950 -0.173 0.000 2.113 96 F HA -0.161 4.363 4.527 -0.005 0.000 0.297 96 F C 1.769 177.447 175.800 -0.204 0.000 1.103 96 F CA 1.090 58.977 58.000 -0.188 0.000 1.248 96 F CB -0.092 38.768 39.000 -0.233 0.000 0.999 96 F HN -0.135 nan 8.300 nan 0.000 0.475 97 I N 0.111 120.430 120.570 -0.419 0.000 2.264 97 I HA -0.273 3.894 4.170 -0.005 0.000 0.248 97 I C 2.461 178.352 176.117 -0.376 0.000 1.111 97 I CA 1.365 62.414 61.300 -0.419 0.000 1.382 97 I CB -1.727 36.213 38.000 -0.099 0.000 1.060 97 I HN 0.187 nan 8.210 nan 0.000 0.418 98 S N 0.810 116.318 115.700 -0.320 0.000 2.348 98 S HA -0.182 4.285 4.470 -0.005 0.000 0.221 98 S C 1.946 176.075 174.600 -0.785 0.000 1.033 98 S CA 1.232 59.132 58.200 -0.500 0.000 1.010 98 S CB -0.179 62.804 63.200 -0.363 0.000 0.891 98 S HN 0.389 nan 8.310 nan 0.000 0.442 99 K N 1.132 121.267 120.400 -0.441 0.000 2.077 99 K HA -0.127 4.190 4.320 -0.005 0.000 0.213 99 K C 2.430 178.859 176.600 -0.286 0.000 1.051 99 K CA 1.789 57.941 56.287 -0.224 0.000 0.929 99 K CB -0.311 32.145 32.500 -0.073 0.000 0.715 99 K HN 0.207 nan 8.250 nan 0.000 0.451 100 S N 0.751 116.182 115.700 -0.448 0.000 2.368 100 S HA -0.080 4.387 4.470 -0.005 0.000 0.224 100 S C 1.897 176.338 174.600 -0.264 0.000 1.029 100 S CA 0.912 58.876 58.200 -0.395 0.000 0.988 100 S CB -0.169 62.688 63.200 -0.573 0.000 0.838 100 S HN 0.160 nan 8.310 nan 0.000 0.462 101 I N 1.048 121.433 120.570 -0.309 0.000 2.163 101 I HA -0.168 3.999 4.170 -0.005 0.000 0.243 101 I C 2.114 178.194 176.117 -0.062 0.000 1.085 101 I CA 1.546 62.734 61.300 -0.186 0.000 1.347 101 I CB -1.601 36.290 38.000 -0.182 0.000 1.044 101 I HN 0.269 nan 8.210 nan 0.000 0.408 102 Y N 1.201 121.473 120.300 -0.047 0.000 2.207 102 Y HA -0.210 4.337 4.550 -0.005 0.000 0.287 102 Y C 2.671 178.551 175.900 -0.032 0.000 1.156 102 Y CA 1.005 59.087 58.100 -0.031 0.000 1.182 102 Y CB -1.085 37.356 38.460 -0.031 0.000 0.979 102 Y HN 0.194 nan 8.280 nan 0.000 0.521 103 E N 0.244 120.500 120.200 0.093 0.000 2.031 103 E HA -0.139 4.208 4.350 -0.005 0.000 0.193 103 E C 2.274 178.888 176.600 0.024 0.000 0.994 103 E CA 1.019 57.441 56.400 0.036 0.000 0.800 103 E CB -0.596 29.096 29.700 -0.014 0.000 0.752 103 E HN 0.383 nan 8.360 nan 0.000 0.447 104 L N -0.135 121.092 121.223 0.007 0.000 2.043 104 L HA -0.255 4.081 4.340 -0.005 0.000 0.212 104 L C 2.421 179.324 176.870 0.056 0.000 1.075 104 L CA 1.282 56.139 54.840 0.029 0.000 0.752 104 L CB -0.611 41.472 42.059 0.040 0.000 0.891 104 L HN 0.187 nan 8.230 nan 0.000 0.432 105 A N -0.099 122.765 122.820 0.073 0.000 1.917 105 A HA -0.255 4.062 4.320 -0.005 0.000 0.219 105 A C 2.481 180.089 177.584 0.040 0.000 1.182 105 A CA 2.140 54.221 52.037 0.073 0.000 0.633 105 A CB -0.732 18.332 19.000 0.106 0.000 0.819 105 A HN 0.456 nan 8.150 nan 0.000 0.448 106 A N -0.981 121.861 122.820 0.037 0.000 1.897 106 A HA 0.100 4.417 4.320 -0.005 0.000 0.215 106 A C 2.086 179.670 177.584 0.000 0.000 1.181 106 A CA 1.452 53.496 52.037 0.013 0.000 0.620 106 A CB -0.631 18.378 19.000 0.015 0.000 0.821 106 A HN 0.578 nan 8.150 nan 0.000 0.443 107 L N 0.082 121.309 121.223 0.008 0.000 2.021 107 L HA -0.234 4.103 4.340 -0.005 0.000 0.215 107 L C 2.744 179.612 176.870 -0.005 0.000 1.074 107 L CA 2.409 57.251 54.840 0.003 0.000 0.760 107 L CB -0.658 41.407 42.059 0.009 0.000 0.889 107 L HN 0.380 nan 8.230 nan 0.000 0.433 108 A N -1.264 121.558 122.820 0.004 0.000 1.902 108 A HA -0.228 4.088 4.320 -0.005 0.000 0.217 108 A C 2.169 179.709 177.584 -0.073 0.000 1.181 108 A CA 1.767 53.798 52.037 -0.011 0.000 0.623 108 A CB -0.629 18.384 19.000 0.022 0.000 0.818 108 A HN 0.604 nan 8.150 nan 0.000 0.443 109 E N -0.285 119.870 120.200 -0.075 0.000 2.077 109 E HA -0.231 4.116 4.350 -0.005 0.000 0.193 109 E C 2.117 178.646 176.600 -0.118 0.000 0.989 109 E CA 1.400 57.725 56.400 -0.124 0.000 0.800 109 E CB -0.169 29.486 29.700 -0.074 0.000 0.746 109 E HN 0.926 nan 8.360 nan 0.000 0.452 110 E N 0.932 121.092 120.200 -0.067 0.000 2.216 110 E HA -0.153 4.194 4.350 -0.005 0.000 0.192 110 E C 1.198 177.770 176.600 -0.047 0.000 0.988 110 E CA 0.711 57.081 56.400 -0.049 0.000 0.834 110 E CB -0.052 29.631 29.700 -0.027 0.000 0.772 110 E HN 0.272 nan 8.360 nan 0.000 0.479 111 E N 1.149 121.320 120.200 -0.049 0.000 2.502 111 E HA 0.003 4.350 4.350 -0.005 0.000 0.194 111 E C -0.139 176.428 176.600 -0.056 0.000 1.062 111 E CA -0.045 56.334 56.400 -0.036 0.000 0.867 111 E CB -0.056 29.632 29.700 -0.020 0.000 0.888 111 E HN 0.196 nan 8.360 nan 0.000 0.510 112 K N 1.513 121.839 120.400 -0.123 0.000 3.071 112 K HA -0.164 4.153 4.320 -0.005 0.000 0.265 112 K C -0.377 176.102 176.600 -0.202 0.000 1.060 112 K CA 0.629 56.785 56.287 -0.217 0.000 0.767 112 K CB -0.879 31.587 32.500 -0.056 0.000 1.241 112 K HN 0.094 nan 8.250 nan 0.000 0.486 113 D N 0.098 120.402 120.400 -0.160 0.000 2.524 113 D HA 0.107 4.744 4.640 -0.005 0.000 0.222 113 D C 0.657 176.941 176.300 -0.026 0.000 1.142 113 D CA -0.332 53.656 54.000 -0.021 0.000 0.973 113 D CB 0.043 40.855 40.800 0.020 0.000 1.025 113 D HN 0.147 nan 8.370 nan 0.000 0.519 114 Y N 1.169 121.509 120.300 0.066 0.000 2.207 114 Y HA -0.220 4.327 4.550 -0.005 0.000 0.287 114 Y C 2.644 178.603 175.900 0.098 0.000 1.156 114 Y CA 1.081 59.223 58.100 0.071 0.000 1.182 114 Y CB -0.133 38.361 38.460 0.057 0.000 0.979 114 Y HN 0.290 nan 8.280 nan 0.000 0.521 115 S N -0.735 115.124 115.700 0.264 0.000 2.348 115 S HA -0.195 4.272 4.470 -0.005 0.000 0.221 115 S C 2.105 176.865 174.600 0.266 0.000 1.033 115 S CA 1.910 60.267 58.200 0.260 0.000 1.010 115 S CB -0.591 62.757 63.200 0.246 0.000 0.891 115 S HN 0.490 nan 8.310 nan 0.000 0.442 116 T N 1.547 116.245 114.554 0.239 0.000 2.777 116 T HA -0.049 4.298 4.350 -0.005 0.000 0.266 116 T C 1.918 176.701 174.700 0.139 0.000 1.040 116 T CA 1.276 63.456 62.100 0.133 0.000 1.141 116 T CB -0.231 68.741 68.868 0.173 0.000 0.868 116 T HN 0.179 nan 8.240 nan 0.000 0.444 117 R N 2.037 122.604 120.500 0.112 0.000 2.103 117 R HA 0.009 4.346 4.340 -0.005 0.000 0.242 117 R C 2.273 178.639 176.300 0.111 0.000 1.142 117 R CA 1.886 58.039 56.100 0.089 0.000 0.960 117 R CB -1.005 29.313 30.300 0.030 0.000 0.858 117 R HN 0.360 nan 8.270 nan 0.000 0.439 118 A N -0.309 122.596 122.820 0.141 0.000 1.898 118 A HA -0.094 4.223 4.320 -0.005 0.000 0.216 118 A C 2.175 179.834 177.584 0.126 0.000 1.181 118 A CA 1.264 53.383 52.037 0.136 0.000 0.620 118 A CB -0.898 18.198 19.000 0.160 0.000 0.819 118 A HN 0.554 nan 8.150 nan 0.000 0.442 119 F N 0.561 120.454 119.950 -0.094 0.000 2.269 119 F HA -0.071 4.453 4.527 -0.005 0.000 0.301 119 F C 1.474 177.230 175.800 -0.072 0.000 1.082 119 F CA 1.341 59.221 58.000 -0.201 0.000 1.360 119 F CB -0.170 38.408 39.000 -0.703 0.000 1.041 119 F HN 0.113 nan 8.300 nan 0.000 0.512 120 L N 0.263 121.427 121.223 -0.098 0.000 2.395 120 L HA -0.073 4.263 4.340 -0.005 0.000 0.218 120 L C 2.316 179.191 176.870 0.008 0.000 1.130 120 L CA 0.400 55.172 54.840 -0.114 0.000 0.826 120 L CB -0.659 41.431 42.059 0.053 0.000 0.941 120 L HN 0.117 nan 8.230 nan 0.000 0.451 121 E N -0.298 119.917 120.200 0.024 0.000 2.110 121 E HA -0.272 4.074 4.350 -0.005 0.000 0.193 121 E C 1.821 178.426 176.600 0.007 0.000 0.988 121 E CA 1.366 57.785 56.400 0.033 0.000 0.804 121 E CB -0.227 29.495 29.700 0.037 0.000 0.745 121 E HN 0.591 nan 8.360 nan 0.000 0.458 122 W N 0.466 121.637 121.300 -0.215 0.000 2.338 122 W HA -0.219 4.438 4.660 -0.005 0.000 0.304 122 W C 1.912 178.185 176.519 -0.410 0.000 1.212 122 W CA 1.533 58.681 57.345 -0.329 0.000 1.264 122 W CB -0.437 28.749 29.460 -0.457 0.000 1.142 122 W HN -0.019 nan 8.180 nan 0.000 0.512 123 F N -0.174 119.771 119.950 -0.009 0.000 2.259 123 F HA -0.126 4.398 4.527 -0.005 0.000 0.298 123 F C 2.198 177.885 175.800 -0.190 0.000 1.088 123 F CA 1.300 59.238 58.000 -0.104 0.000 1.358 123 F CB -0.725 38.240 39.000 -0.059 0.000 1.040 123 F HN -0.189 nan 8.300 nan 0.000 0.505 124 I N 0.144 120.734 120.570 0.033 0.000 2.142 124 I HA -0.347 3.820 4.170 -0.005 0.000 0.240 124 I C 2.142 178.214 176.117 -0.076 0.000 1.078 124 I CA 1.278 62.596 61.300 0.031 0.000 1.343 124 I CB -0.563 37.497 38.000 0.100 0.000 1.046 124 I HN 0.142 nan 8.210 nan 0.000 0.405 125 N N 0.632 119.220 118.700 -0.187 0.000 2.104 125 N HA -0.254 4.483 4.740 -0.005 0.000 0.190 125 N C 1.828 177.111 175.510 -0.379 0.000 1.024 125 N CA 1.544 54.430 53.050 -0.272 0.000 0.853 125 N CB -0.416 37.866 38.487 -0.340 0.000 1.008 125 N HN 0.374 nan 8.380 nan 0.000 0.424 126 E N 1.162 120.985 120.200 -0.628 0.000 2.150 126 E HA -0.121 4.226 4.350 -0.005 0.000 0.193 126 E C 1.685 178.129 176.600 -0.260 0.000 0.985 126 E CA 1.105 57.130 56.400 -0.624 0.000 0.814 126 E CB -0.046 28.990 29.700 -1.107 0.000 0.752 126 E HN 0.192 nan 8.360 nan 0.000 0.466 127 Q N -0.192 119.508 119.800 -0.166 0.000 2.172 127 Q HA -0.035 4.302 4.340 -0.005 0.000 0.200 127 Q C 2.285 178.278 176.000 -0.012 0.000 0.964 127 Q CA 0.966 56.741 55.803 -0.045 0.000 0.855 127 Q CB -0.194 28.512 28.738 -0.054 0.000 0.918 127 Q HN 0.279 nan 8.270 nan 0.000 0.444 128 V N 1.639 121.532 119.914 -0.035 0.000 2.287 128 V HA -0.230 3.886 4.120 -0.005 0.000 0.248 128 V C 2.449 178.551 176.094 0.012 0.000 1.053 128 V CA 2.012 64.314 62.300 0.003 0.000 1.027 128 V CB -0.465 31.349 31.823 -0.015 0.000 0.646 128 V HN 0.402 nan 8.190 nan 0.000 0.447 129 E N -0.017 120.162 120.200 -0.034 0.000 2.072 129 E HA -0.228 4.119 4.350 -0.005 0.000 0.191 129 E C 2.205 178.838 176.600 0.054 0.000 0.985 129 E CA 1.269 57.661 56.400 -0.012 0.000 0.801 129 E CB -0.067 29.589 29.700 -0.073 0.000 0.750 129 E HN 0.589 nan 8.360 nan 0.000 0.452 130 E N 0.782 121.023 120.200 0.068 0.000 2.085 130 E HA -0.189 4.158 4.350 -0.005 0.000 0.194 130 E C 2.062 178.790 176.600 0.212 0.000 0.994 130 E CA 0.993 57.481 56.400 0.147 0.000 0.801 130 E CB -0.179 29.625 29.700 0.173 0.000 0.743 130 E HN 0.446 nan 8.360 nan 0.000 0.453 131 E N 0.439 120.758 120.200 0.198 0.000 2.072 131 E HA -0.121 4.226 4.350 -0.005 0.000 0.191 131 E C 2.054 178.841 176.600 0.311 0.000 0.985 131 E CA 0.853 57.433 56.400 0.300 0.000 0.801 131 E CB -0.068 29.769 29.700 0.228 0.000 0.750 131 E HN 0.183 nan 8.360 nan 0.000 0.452 132 A N 1.321 124.255 122.820 0.190 0.000 1.902 132 A HA -0.223 4.094 4.320 -0.005 0.000 0.217 132 A C 2.328 179.984 177.584 0.120 0.000 1.181 132 A CA 2.136 54.250 52.037 0.129 0.000 0.623 132 A CB -0.650 18.397 19.000 0.079 0.000 0.818 132 A HN 0.348 nan 8.150 nan 0.000 0.443 133 S N -0.682 115.112 115.700 0.156 0.000 2.387 133 S HA -0.076 4.391 4.470 -0.005 0.000 0.226 133 S C 1.764 176.501 174.600 0.228 0.000 1.026 133 S CA 1.295 59.604 58.200 0.181 0.000 0.972 133 S CB -0.742 62.587 63.200 0.215 0.000 0.814 133 S HN 0.232 nan 8.310 nan 0.000 0.477 134 V N 2.111 122.207 119.914 0.302 0.000 2.358 134 V HA -0.091 4.026 4.120 -0.005 0.000 0.246 134 V C 2.779 178.947 176.094 0.123 0.000 1.047 134 V CA 2.134 64.638 62.300 0.339 0.000 1.035 134 V CB -0.825 31.278 31.823 0.467 0.000 0.658 134 V HN 0.464 nan 8.190 nan 0.000 0.452 135 K N 0.659 121.060 120.400 0.003 0.000 2.063 135 K HA -0.201 4.116 4.320 -0.005 0.000 0.208 135 K C 2.085 178.592 176.600 -0.155 0.000 1.048 135 K CA 1.636 57.776 56.287 -0.245 0.000 0.928 135 K CB -0.319 32.051 32.500 -0.217 0.000 0.713 135 K HN 0.356 nan 8.250 nan 0.000 0.442 136 K N -0.010 120.341 120.400 -0.083 0.000 2.001 136 K HA -0.146 4.171 4.320 -0.005 0.000 0.214 136 K C 2.069 178.562 176.600 -0.178 0.000 1.050 136 K CA 2.172 58.395 56.287 -0.106 0.000 0.934 136 K CB -0.299 32.161 32.500 -0.066 0.000 0.718 136 K HN 0.153 nan 8.250 nan 0.000 0.443 137 I N 1.032 121.451 120.570 -0.251 0.000 2.286 137 I HA -0.277 3.890 4.170 -0.005 0.000 0.248 137 I C 2.399 178.237 176.117 -0.466 0.000 1.115 137 I CA 0.755 61.774 61.300 -0.468 0.000 1.392 137 I CB -0.177 37.313 38.000 -0.849 0.000 1.065 137 I HN 0.211 nan 8.210 nan 0.000 0.418 138 L N 0.685 121.711 121.223 -0.329 0.000 2.012 138 L HA -0.290 4.047 4.340 -0.005 0.000 0.210 138 L C 2.098 178.879 176.870 -0.148 0.000 1.073 138 L CA 1.861 56.582 54.840 -0.198 0.000 0.748 138 L CB -0.389 41.586 42.059 -0.141 0.000 0.891 138 L HN 0.243 nan 8.230 nan 0.000 0.431 139 D N -0.210 120.104 120.400 -0.144 0.000 2.117 139 D HA -0.177 4.460 4.640 -0.005 0.000 0.198 139 D C 2.178 178.458 176.300 -0.034 0.000 0.982 139 D CA 1.166 55.116 54.000 -0.084 0.000 0.828 139 D CB -0.054 40.689 40.800 -0.094 0.000 0.967 139 D HN 0.356 nan 8.370 nan 0.000 0.464 140 K N 0.368 120.726 120.400 -0.072 0.000 2.113 140 K HA -0.107 4.210 4.320 -0.005 0.000 0.208 140 K C 2.259 178.906 176.600 0.078 0.000 1.047 140 K CA 0.657 56.959 56.287 0.025 0.000 0.928 140 K CB -0.189 32.280 32.500 -0.053 0.000 0.716 140 K HN 0.156 nan 8.250 nan 0.000 0.446 141 L N 0.847 122.052 121.223 -0.031 0.000 2.131 141 L HA -0.203 4.134 4.340 -0.005 0.000 0.210 141 L C 2.231 179.115 176.870 0.023 0.000 1.092 141 L CA 1.287 56.118 54.840 -0.016 0.000 0.759 141 L CB -0.212 41.806 42.059 -0.069 0.000 0.903 141 L HN 0.149 nan 8.230 nan 0.000 0.435 142 K N -0.656 119.769 120.400 0.041 0.000 2.103 142 K HA -0.148 4.169 4.320 -0.005 0.000 0.204 142 K C 1.899 178.555 176.600 0.092 0.000 1.052 142 K CA 1.015 57.335 56.287 0.055 0.000 0.945 142 K CB -0.147 32.382 32.500 0.049 0.000 0.722 142 K HN 0.074 nan 8.250 nan 0.000 0.443 143 F N 0.915 120.844 119.950 -0.034 0.000 2.494 143 F HA -0.115 4.410 4.527 -0.003 0.000 0.298 143 F C 1.512 177.301 175.800 -0.019 0.000 1.106 143 F CA 0.892 58.876 58.000 -0.028 0.000 1.452 143 F CB 0.050 39.028 39.000 -0.037 0.000 1.085 143 F HN -0.065 nan 8.300 nan 0.000 0.569 144 A N -0.784 121.979 122.820 -0.094 0.000 2.192 144 A HA 0.159 4.476 4.320 -0.005 0.000 0.208 144 A C 1.696 179.218 177.584 -0.104 0.000 1.220 144 A CA 0.443 52.382 52.037 -0.163 0.000 0.900 144 A CB -0.299 18.670 19.000 -0.052 0.000 0.937 144 A HN 0.293 nan 8.150 nan 0.000 0.487 145 K N 0.611 120.979 120.400 -0.053 0.000 2.048 145 K HA -0.276 4.041 4.320 -0.005 0.000 0.127 145 K C -0.559 176.024 176.600 -0.029 0.000 0.879 145 K CA 2.401 58.670 56.287 -0.030 0.000 0.565 145 K CB -0.985 31.497 32.500 -0.031 0.000 0.585 145 K HN 0.627 nan 8.250 nan 0.000 0.923 146 D N 0.587 120.964 120.400 -0.038 0.000 2.456 146 D HA 0.222 4.859 4.640 -0.005 0.000 0.219 146 D C -0.925 175.345 176.300 -0.050 0.000 1.126 146 D CA -0.062 53.919 54.000 -0.032 0.000 0.890 146 D CB 1.299 42.085 40.800 -0.024 0.000 1.025 146 D HN 0.325 nan 8.370 nan 0.000 0.511 147 S N 2.903 118.576 115.700 -0.044 0.000 2.465 147 S HA 0.235 4.702 4.470 -0.005 0.000 0.186 147 S C -2.398 172.191 174.600 -0.020 0.000 0.839 147 S CA -0.706 57.464 58.200 -0.051 0.000 1.037 147 S CB 1.121 64.263 63.200 -0.097 0.000 1.407 147 S HN -0.016 nan 8.310 nan 0.000 0.396 148 P HA -0.144 nan 4.420 nan 0.000 0.216 148 P C 1.432 178.763 177.300 0.053 0.000 1.150 148 P CA 1.321 64.438 63.100 0.028 0.000 0.843 148 P CB 0.128 31.835 31.700 0.013 0.000 0.787 149 Q N -0.691 119.108 119.800 -0.002 0.000 2.118 149 Q HA -0.194 4.143 4.340 -0.005 0.000 0.211 149 Q C 2.101 178.153 176.000 0.087 0.000 0.998 149 Q CA 1.649 57.446 55.803 -0.010 0.000 0.872 149 Q CB -1.052 27.655 28.738 -0.051 0.000 0.925 149 Q HN 0.318 nan 8.270 nan 0.000 0.414 150 I N -0.904 119.698 120.570 0.052 0.000 2.480 150 I HA -0.151 4.016 4.170 -0.005 0.000 0.251 150 I C 1.889 178.075 176.117 0.116 0.000 1.124 150 I CA 0.166 61.506 61.300 0.066 0.000 1.444 150 I CB -0.084 37.901 38.000 -0.025 0.000 1.098 150 I HN 0.178 nan 8.210 nan 0.000 0.428 151 L N 0.714 122.008 121.223 0.118 0.000 2.012 151 L HA -0.249 4.088 4.340 -0.005 0.000 0.210 151 L C 2.343 179.343 176.870 0.217 0.000 1.073 151 L CA 1.891 56.825 54.840 0.157 0.000 0.748 151 L CB -0.795 41.326 42.059 0.104 0.000 0.891 151 L HN 0.210 nan 8.230 nan 0.000 0.431 152 F N -0.559 119.424 119.950 0.055 0.000 2.095 152 F HA -0.310 4.216 4.527 -0.001 0.000 0.298 152 F C 2.290 178.106 175.800 0.027 0.000 1.104 152 F CA 2.190 60.217 58.000 0.045 0.000 1.232 152 F CB -0.123 38.890 39.000 0.022 0.000 0.987 152 F HN 0.102 nan 8.300 nan 0.000 0.475 153 M N -0.320 119.442 119.600 0.269 0.000 2.156 153 M HA -0.164 4.313 4.480 -0.005 0.000 0.264 153 M C 2.266 178.554 176.300 -0.020 0.000 1.067 153 M CA 1.325 56.705 55.300 0.133 0.000 1.131 153 M CB -0.421 32.272 32.600 0.156 0.000 1.368 153 M HN 0.307 nan 8.290 nan 0.000 0.416 154 L N 0.107 121.328 121.223 -0.003 0.000 2.012 154 L HA -0.301 4.035 4.340 -0.005 0.000 0.210 154 L C 1.966 178.659 176.870 -0.294 0.000 1.073 154 L CA 2.066 56.844 54.840 -0.104 0.000 0.748 154 L CB -0.464 41.597 42.059 0.004 0.000 0.891 154 L HN 0.347 nan 8.230 nan 0.000 0.431 155 D N -0.193 120.092 120.400 -0.191 0.000 2.133 155 D HA -0.319 4.318 4.640 -0.005 0.000 0.192 155 D C 2.223 178.318 176.300 -0.343 0.000 1.001 155 D CA 1.851 55.663 54.000 -0.313 0.000 0.844 155 D CB -0.022 40.753 40.800 -0.041 0.000 0.944 155 D HN 0.105 nan 8.370 nan 0.000 0.447 156 K N -0.092 120.125 120.400 -0.305 0.000 2.097 156 K HA -0.157 4.160 4.320 -0.005 0.000 0.205 156 K C 2.090 178.579 176.600 -0.185 0.000 1.050 156 K CA 1.233 57.367 56.287 -0.255 0.000 0.938 156 K CB -0.012 32.329 32.500 -0.264 0.000 0.718 156 K HN 0.291 nan 8.250 nan 0.000 0.442 157 E N 0.591 120.682 120.200 -0.181 0.000 2.110 157 E HA -0.175 4.172 4.350 -0.005 0.000 0.193 157 E C 1.995 178.499 176.600 -0.159 0.000 0.988 157 E CA 1.016 57.328 56.400 -0.146 0.000 0.804 157 E CB -0.017 29.598 29.700 -0.141 0.000 0.745 157 E HN 0.304 nan 8.360 nan 0.000 0.458 158 L N 1.029 122.088 121.223 -0.272 0.000 2.291 158 L HA -0.097 4.240 4.340 -0.005 0.000 0.214 158 L C 2.552 179.374 176.870 -0.081 0.000 1.120 158 L CA 0.916 55.613 54.840 -0.238 0.000 0.799 158 L CB -0.449 41.230 42.059 -0.632 0.000 0.925 158 L HN 0.188 nan 8.230 nan 0.000 0.446 159 S N 0.144 115.770 115.700 -0.124 0.000 2.547 159 S HA -0.092 4.375 4.470 -0.005 0.000 0.235 159 S C 2.019 176.599 174.600 -0.034 0.000 0.980 159 S CA 0.696 58.857 58.200 -0.065 0.000 0.941 159 S CB -0.147 63.001 63.200 -0.085 0.000 0.763 159 S HN 0.345 nan 8.310 nan 0.000 0.532 160 A N 1.585 124.386 122.820 -0.031 0.000 2.015 160 A HA 0.072 4.389 4.320 -0.005 0.000 0.219 160 A C 1.674 179.251 177.584 -0.011 0.000 1.163 160 A CA 0.583 52.608 52.037 -0.020 0.000 0.646 160 A CB -0.411 18.577 19.000 -0.020 0.000 0.806 160 A HN 0.529 nan 8.150 nan 0.000 0.448 161 R N 0.669 121.175 120.500 0.010 0.000 2.408 161 R HA 0.483 4.820 4.340 -0.005 0.000 0.308 161 R C -0.698 175.570 176.300 -0.054 0.000 1.210 161 R CA 0.123 56.202 56.100 -0.035 0.000 1.115 161 R CB 0.029 30.289 30.300 -0.067 0.000 1.127 161 R HN 0.321 nan 8.270 nan 0.000 0.523 162 A N 5.676 128.464 122.820 -0.053 0.000 2.312 162 A HA 0.539 4.856 4.320 -0.005 0.000 0.326 162 A C -2.236 175.312 177.584 -0.060 0.000 1.172 162 A CA -1.757 50.256 52.037 -0.040 0.000 0.821 162 A CB 0.685 19.671 19.000 -0.024 0.000 1.166 162 A HN 0.532 nan 8.150 nan 0.000 0.493 163 P HA 0.082 nan 4.420 nan 0.000 0.268 163 P C 0.068 177.343 177.300 -0.042 0.000 1.204 163 P CA -0.076 62.993 63.100 -0.052 0.000 0.768 163 P CB 0.700 32.386 31.700 -0.023 0.000 0.842 164 K N 2.060 122.430 120.400 -0.050 0.000 2.296 164 K HA -0.032 4.285 4.320 -0.005 0.000 0.200 164 K C 1.678 178.258 176.600 -0.033 0.000 1.048 164 K CA 0.543 56.806 56.287 -0.040 0.000 0.966 164 K CB -0.491 31.983 32.500 -0.043 0.000 0.754 164 K HN 0.296 nan 8.250 nan 0.000 0.466 165 L N 2.046 123.247 121.223 -0.037 0.000 2.023 165 L HA -0.048 4.288 4.340 -0.005 0.000 0.205 165 L C -0.818 176.039 176.870 -0.023 0.000 1.073 165 L CA 1.440 56.259 54.840 -0.035 0.000 0.745 165 L CB -1.414 40.615 42.059 -0.049 0.000 0.900 165 L HN 0.023 nan 8.230 nan 0.000 0.435 166 P HA -0.183 nan 4.420 nan 0.000 0.222 166 P C 0.777 178.075 177.300 -0.003 0.000 1.157 166 P CA 1.599 64.698 63.100 -0.002 0.000 0.905 166 P CB -0.580 31.125 31.700 0.008 0.000 0.792 167 G N 0.000 108.796 108.800 -0.007 0.000 5.446 167 G HA2 0.000 3.957 3.960 -0.005 0.000 0.244 167 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 167 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 167 G HN 0.000 nan 8.290 nan 0.000 0.925