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 2jd6_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 0.000 176.272 176.300 -0.046 0.000 1.140 1 M CA 0.000 55.274 55.300 -0.044 0.000 0.988 1 M CB 0.000 32.554 32.600 -0.076 0.000 1.302 2 L N 2.475 123.657 121.223 -0.069 0.000 2.296 2 L HA 0.410 4.748 4.340 -0.004 0.000 0.286 2 L C 0.493 177.338 176.870 -0.042 0.000 1.023 2 L CA -0.595 54.211 54.840 -0.057 0.000 0.812 2 L CB 1.799 43.801 42.059 -0.095 0.000 1.223 2 L HN 0.346 nan 8.230 nan 0.000 0.421 3 S N 0.929 116.616 115.700 -0.023 0.000 2.573 3 S HA 0.017 4.485 4.470 -0.004 0.000 0.277 3 S C 0.932 175.515 174.600 -0.028 0.000 1.346 3 S CA -0.462 57.725 58.200 -0.021 0.000 1.034 3 S CB 1.090 64.283 63.200 -0.012 0.000 0.879 3 S HN 0.738 nan 8.310 nan 0.000 0.528 4 E N 1.343 121.527 120.200 -0.027 0.000 2.147 4 E HA -0.239 4.109 4.350 -0.004 0.000 0.199 4 E C 2.272 178.857 176.600 -0.025 0.000 1.005 4 E CA 1.458 57.840 56.400 -0.030 0.000 0.810 4 E CB -0.067 29.618 29.700 -0.025 0.000 0.736 4 E HN 0.640 nan 8.360 nan 0.000 0.460 5 R N -0.403 120.086 120.500 -0.017 0.000 2.073 5 R HA -0.123 4.214 4.340 -0.004 0.000 0.234 5 R C 2.439 178.733 176.300 -0.009 0.000 1.134 5 R CA 1.475 57.567 56.100 -0.013 0.000 0.952 5 R CB -0.137 30.157 30.300 -0.009 0.000 0.850 5 R HN 0.178 nan 8.270 nan 0.000 0.433 6 M N 0.198 119.795 119.600 -0.005 0.000 2.086 6 M HA -0.148 4.329 4.480 -0.004 0.000 0.261 6 M C 2.250 178.552 176.300 0.002 0.000 1.067 6 M CA 1.343 56.649 55.300 0.010 0.000 1.116 6 M CB -0.804 31.808 32.600 0.021 0.000 1.348 6 M HN 0.163 nan 8.290 nan 0.000 0.407 7 L N 0.721 121.928 121.223 -0.026 0.000 2.012 7 L HA -0.216 4.122 4.340 -0.004 0.000 0.210 7 L C 2.241 179.086 176.870 -0.041 0.000 1.073 7 L CA 1.970 56.779 54.840 -0.052 0.000 0.748 7 L CB -0.653 41.358 42.059 -0.081 0.000 0.891 7 L HN 0.222 nan 8.230 nan 0.000 0.431 8 K N -0.732 119.649 120.400 -0.033 0.000 2.057 8 K HA -0.134 4.183 4.320 -0.004 0.000 0.207 8 K C 2.044 178.628 176.600 -0.027 0.000 1.049 8 K CA 1.376 57.645 56.287 -0.030 0.000 0.931 8 K CB -0.393 32.093 32.500 -0.024 0.000 0.714 8 K HN 0.499 nan 8.250 nan 0.000 0.440 9 A N 1.389 124.199 122.820 -0.017 0.000 1.898 9 A HA -0.101 4.216 4.320 -0.004 0.000 0.216 9 A C 2.141 179.708 177.584 -0.029 0.000 1.181 9 A CA 1.112 53.138 52.037 -0.019 0.000 0.620 9 A CB -0.517 18.482 19.000 -0.001 0.000 0.819 9 A HN 0.135 nan 8.150 nan 0.000 0.442 10 L N -0.327 120.902 121.223 0.010 0.000 2.027 10 L HA -0.181 4.156 4.340 -0.004 0.000 0.206 10 L C 2.388 179.240 176.870 -0.029 0.000 1.074 10 L CA 1.154 56.025 54.840 0.052 0.000 0.745 10 L CB -0.617 41.522 42.059 0.133 0.000 0.898 10 L HN 0.403 nan 8.230 nan 0.000 0.433 11 N N 0.058 118.738 118.700 -0.034 0.000 2.149 11 N HA -0.206 4.532 4.740 -0.004 0.000 0.188 11 N C 1.379 176.850 175.510 -0.065 0.000 1.019 11 N CA 1.531 54.556 53.050 -0.043 0.000 0.857 11 N CB -0.260 38.203 38.487 -0.041 0.000 0.997 11 N HN 0.361 nan 8.380 nan 0.000 0.426 12 D N 0.602 120.960 120.400 -0.071 0.000 2.144 12 D HA -0.140 4.497 4.640 -0.004 0.000 0.200 12 D C 1.970 178.188 176.300 -0.137 0.000 0.978 12 D CA 0.895 54.852 54.000 -0.073 0.000 0.833 12 D CB -0.111 40.657 40.800 -0.052 0.000 0.961 12 D HN 0.214 nan 8.370 nan 0.000 0.470 13 Q N 0.805 120.451 119.800 -0.258 0.000 2.119 13 Q HA -0.042 4.295 4.340 -0.004 0.000 0.201 13 Q C 2.212 177.871 176.000 -0.568 0.000 0.972 13 Q CA 0.694 56.204 55.803 -0.488 0.000 0.847 13 Q CB -0.543 27.727 28.738 -0.780 0.000 0.903 13 Q HN 0.309 nan 8.270 nan 0.000 0.433 14 L N 0.678 121.620 121.223 -0.468 0.000 1.990 14 L HA -0.267 4.070 4.340 -0.004 0.000 0.213 14 L C 2.285 179.124 176.870 -0.051 0.000 1.072 14 L CA 2.090 56.814 54.840 -0.192 0.000 0.755 14 L CB -0.553 41.516 42.059 0.016 0.000 0.889 14 L HN 0.458 nan 8.230 nan 0.000 0.432 15 N N -0.027 118.656 118.700 -0.027 0.000 2.244 15 N HA -0.226 4.511 4.740 -0.004 0.000 0.183 15 N C 1.946 177.513 175.510 0.095 0.000 1.016 15 N CA 1.161 54.235 53.050 0.040 0.000 0.866 15 N CB -0.029 38.478 38.487 0.033 0.000 0.980 15 N HN 0.385 nan 8.380 nan 0.000 0.430 16 R N 0.369 120.906 120.500 0.062 0.000 2.092 16 R HA -0.027 4.310 4.340 -0.004 0.000 0.231 16 R C 1.889 178.329 176.300 0.233 0.000 1.119 16 R CA 1.005 57.210 56.100 0.175 0.000 0.970 16 R CB 0.048 30.407 30.300 0.098 0.000 0.864 16 R HN 0.295 nan 8.270 nan 0.000 0.440 17 E N 0.798 121.077 120.200 0.132 0.000 2.072 17 E HA -0.173 4.174 4.350 -0.004 0.000 0.191 17 E C 2.146 178.864 176.600 0.196 0.000 0.985 17 E CA 1.013 57.540 56.400 0.212 0.000 0.801 17 E CB -0.208 29.636 29.700 0.239 0.000 0.750 17 E HN 0.349 nan 8.360 nan 0.000 0.452 18 L N 0.030 121.345 121.223 0.154 0.000 2.042 18 L HA -0.210 4.128 4.340 -0.004 0.000 0.210 18 L C 2.641 179.593 176.870 0.137 0.000 1.076 18 L CA 1.410 56.321 54.840 0.118 0.000 0.749 18 L CB -0.646 41.461 42.059 0.079 0.000 0.893 18 L HN 0.117 nan 8.230 nan 0.000 0.432 19 Y N 0.718 121.082 120.300 0.107 0.000 2.224 19 Y HA -0.234 4.313 4.550 -0.004 0.000 0.289 19 Y C 2.723 178.660 175.900 0.061 0.000 1.146 19 Y CA 1.544 59.721 58.100 0.128 0.000 1.182 19 Y CB -0.203 38.332 38.460 0.125 0.000 0.983 19 Y HN 0.078 nan 8.280 nan 0.000 0.524 20 S N 0.631 116.312 115.700 -0.032 0.000 2.370 20 S HA -0.240 4.228 4.470 -0.004 0.000 0.226 20 S C 2.319 176.714 174.600 -0.342 0.000 1.033 20 S CA 1.180 59.204 58.200 -0.294 0.000 1.011 20 S CB -0.943 62.366 63.200 0.182 0.000 0.852 20 S HN 0.649 nan 8.310 nan 0.000 0.457 21 A N 0.652 123.464 122.820 -0.013 0.000 1.908 21 A HA -0.156 4.161 4.320 -0.004 0.000 0.218 21 A C 2.014 179.655 177.584 0.094 0.000 1.181 21 A CA 1.628 53.722 52.037 0.096 0.000 0.627 21 A CB -0.924 18.130 19.000 0.090 0.000 0.818 21 A HN 0.529 nan 8.150 nan 0.000 0.445 22 Y N -0.389 119.807 120.300 -0.173 0.000 2.314 22 Y HA -0.050 4.498 4.550 -0.004 0.000 0.293 22 Y C 1.994 177.762 175.900 -0.220 0.000 1.129 22 Y CA 0.990 59.024 58.100 -0.110 0.000 1.201 22 Y CB -0.325 38.071 38.460 -0.108 0.000 0.999 22 Y HN 0.283 nan 8.280 nan 0.000 0.541 23 L N -0.962 119.927 121.223 -0.557 0.000 2.027 23 L HA -0.189 4.148 4.340 -0.004 0.000 0.206 23 L C 1.872 178.553 176.870 -0.315 0.000 1.074 23 L CA 1.859 56.331 54.840 -0.614 0.000 0.745 23 L CB -1.187 40.267 42.059 -1.008 0.000 0.898 23 L HN 0.109 nan 8.230 nan 0.000 0.433 24 Y N -1.477 118.776 120.300 -0.079 0.000 2.293 24 Y HA -0.204 4.343 4.550 -0.004 0.000 0.291 24 Y C 2.387 178.375 175.900 0.145 0.000 1.137 24 Y CA 1.148 59.262 58.100 0.023 0.000 1.202 24 Y CB -1.144 37.346 38.460 0.051 0.000 0.990 24 Y HN 0.225 nan 8.280 nan 0.000 0.537 25 F N 0.566 120.574 119.950 0.097 0.000 2.126 25 F HA -0.188 4.337 4.527 -0.004 0.000 0.299 25 F C 2.334 178.157 175.800 0.039 0.000 1.096 25 F CA 0.899 58.951 58.000 0.086 0.000 1.255 25 F CB -0.890 38.177 39.000 0.112 0.000 0.997 25 F HN -0.003 nan 8.300 nan 0.000 0.479 26 A N 0.276 123.035 122.820 -0.101 0.000 1.883 26 A HA -0.252 4.066 4.320 -0.004 0.000 0.217 26 A C 2.353 179.991 177.584 0.090 0.000 1.186 26 A CA 2.104 54.082 52.037 -0.099 0.000 0.624 26 A CB -0.851 18.116 19.000 -0.055 0.000 0.822 26 A HN 0.471 nan 8.150 nan 0.000 0.444 27 M N -0.620 119.021 119.600 0.069 0.000 2.108 27 M HA -0.177 4.300 4.480 -0.004 0.000 0.261 27 M C 2.544 178.967 176.300 0.205 0.000 1.066 27 M CA 1.408 56.690 55.300 -0.031 0.000 1.107 27 M CB -0.474 32.038 32.600 -0.145 0.000 1.356 27 M HN 0.509 nan 8.290 nan 0.000 0.406 28 A N 0.608 123.590 122.820 0.270 0.000 1.865 28 A HA -0.171 4.147 4.320 -0.004 0.000 0.217 28 A C 2.393 180.083 177.584 0.176 0.000 1.191 28 A CA 2.261 54.486 52.037 0.312 0.000 0.623 28 A CB -1.236 17.939 19.000 0.292 0.000 0.826 28 A HN 0.513 nan 8.150 nan 0.000 0.444 29 A N -1.435 121.379 122.820 -0.010 0.000 1.927 29 A HA -0.222 4.096 4.320 -0.004 0.000 0.220 29 A C 2.169 179.777 177.584 0.040 0.000 1.185 29 A CA 2.112 54.115 52.037 -0.058 0.000 0.639 29 A CB -0.911 17.976 19.000 -0.189 0.000 0.820 29 A HN 0.932 nan 8.150 nan 0.000 0.451 30 Y N -0.779 119.497 120.300 -0.040 0.000 2.133 30 Y HA -0.145 4.403 4.550 -0.004 0.000 0.287 30 Y C 1.899 177.742 175.900 -0.095 0.000 1.134 30 Y CA 1.785 59.837 58.100 -0.079 0.000 1.133 30 Y CB -0.603 37.817 38.460 -0.067 0.000 0.987 30 Y HN 0.231 nan 8.280 nan 0.000 0.502 31 F N 0.827 120.710 119.950 -0.112 0.000 2.234 31 F HA -0.077 4.447 4.527 -0.005 0.000 0.299 31 F C 2.418 178.143 175.800 -0.125 0.000 1.087 31 F CA 1.649 59.524 58.000 -0.209 0.000 1.340 31 F CB -0.805 38.213 39.000 0.030 0.000 1.031 31 F HN 0.114 nan 8.300 nan 0.000 0.500 32 E N 0.581 120.855 120.200 0.124 0.000 2.058 32 E HA -0.267 4.081 4.350 -0.004 0.000 0.194 32 E C 1.796 178.401 176.600 0.008 0.000 0.997 32 E CA 1.753 58.199 56.400 0.075 0.000 0.801 32 E CB -0.345 29.393 29.700 0.064 0.000 0.746 32 E HN 0.361 nan 8.360 nan 0.000 0.450 33 D N -1.204 119.172 120.400 -0.041 0.000 2.218 33 D HA -0.138 4.500 4.640 -0.004 0.000 0.204 33 D C 1.494 177.743 176.300 -0.084 0.000 0.976 33 D CA 0.546 54.511 54.000 -0.057 0.000 0.853 33 D CB -0.016 40.747 40.800 -0.061 0.000 0.939 33 D HN 0.163 nan 8.370 nan 0.000 0.481 34 L N -0.452 120.681 121.223 -0.150 0.000 2.395 34 L HA 0.263 4.601 4.340 -0.004 0.000 0.218 34 L C 1.983 178.825 176.870 -0.046 0.000 1.130 34 L CA 1.435 56.191 54.840 -0.140 0.000 0.826 34 L CB -0.352 41.551 42.059 -0.259 0.000 0.941 34 L HN 0.369 nan 8.230 nan 0.000 0.451 35 G N -1.027 107.766 108.800 -0.012 0.000 2.157 35 G HA2 -0.246 3.712 3.960 -0.004 0.000 0.239 35 G HA3 -0.246 3.712 3.960 -0.004 0.000 0.239 35 G C 0.405 175.325 174.900 0.033 0.000 0.982 35 G CA 0.095 45.204 45.100 0.015 0.000 0.650 35 G HN 0.238 nan 8.290 nan 0.000 0.527 36 L N 1.264 122.527 121.223 0.066 0.000 2.422 36 L HA 0.347 4.684 4.340 -0.004 0.000 0.256 36 L C 1.574 178.528 176.870 0.140 0.000 1.202 36 L CA -0.385 54.526 54.840 0.117 0.000 1.119 36 L CB 0.340 42.483 42.059 0.141 0.000 1.383 36 L HN 0.239 nan 8.230 nan 0.000 0.411 37 E N 1.806 122.047 120.200 0.068 0.000 2.150 37 E HA -0.142 4.205 4.350 -0.004 0.000 0.193 37 E C 2.031 178.664 176.600 0.055 0.000 0.985 37 E CA 1.080 57.517 56.400 0.062 0.000 0.814 37 E CB 0.192 29.905 29.700 0.022 0.000 0.752 37 E HN 0.860 nan 8.360 nan 0.000 0.466 38 G N 0.212 109.015 108.800 0.006 0.000 2.403 38 G HA2 -0.210 3.747 3.960 -0.004 0.000 0.216 38 G HA3 -0.210 3.747 3.960 -0.004 0.000 0.216 38 G C 1.218 176.068 174.900 -0.083 0.000 1.154 38 G CA 0.177 45.240 45.100 -0.063 0.000 0.784 38 G HN 0.131 nan 8.290 nan 0.000 0.538 39 F N 1.619 121.466 119.950 -0.172 0.000 2.113 39 F HA 0.099 4.623 4.527 -0.005 0.000 0.297 39 F C 3.037 178.777 175.800 -0.100 0.000 1.103 39 F CA 1.048 58.827 58.000 -0.368 0.000 1.248 39 F CB -0.162 38.226 39.000 -1.020 0.000 0.999 39 F HN 0.221 nan 8.300 nan 0.000 0.475 40 A N 0.156 123.130 122.820 0.257 0.000 1.902 40 A HA -0.204 4.114 4.320 -0.004 0.000 0.217 40 A C 2.036 179.776 177.584 0.259 0.000 1.181 40 A CA 1.991 54.221 52.037 0.323 0.000 0.623 40 A CB -0.752 18.410 19.000 0.270 0.000 0.818 40 A HN 0.341 nan 8.150 nan 0.000 0.443 41 N N -1.499 117.310 118.700 0.183 0.000 2.188 41 N HA -0.164 4.573 4.740 -0.004 0.000 0.184 41 N C 1.379 176.981 175.510 0.153 0.000 1.018 41 N CA 1.261 54.395 53.050 0.141 0.000 0.858 41 N CB -0.566 37.969 38.487 0.080 0.000 0.989 41 N HN 0.771 nan 8.380 nan 0.000 0.426 42 W N 1.565 122.855 121.300 -0.017 0.000 2.318 42 W HA -0.145 4.512 4.660 -0.004 0.000 0.313 42 W C 2.099 178.624 176.519 0.010 0.000 1.221 42 W CA 1.368 58.694 57.345 -0.032 0.000 1.266 42 W CB -0.055 29.354 29.460 -0.085 0.000 1.150 42 W HN -0.048 nan 8.180 nan 0.000 0.496 43 M N 0.577 120.489 119.600 0.519 0.000 2.117 43 M HA -0.200 4.277 4.480 -0.004 0.000 0.262 43 M C 1.796 178.224 176.300 0.212 0.000 1.065 43 M CA 1.855 57.390 55.300 0.393 0.000 1.114 43 M CB -1.439 31.447 32.600 0.476 0.000 1.361 43 M HN 0.086 nan 8.290 nan 0.000 0.408 44 K N 0.175 120.702 120.400 0.212 0.000 2.057 44 K HA -0.086 4.231 4.320 -0.004 0.000 0.207 44 K C 2.126 178.737 176.600 0.018 0.000 1.049 44 K CA 1.561 57.950 56.287 0.169 0.000 0.931 44 K CB -0.368 32.236 32.500 0.173 0.000 0.714 44 K HN 0.298 nan 8.250 nan 0.000 0.440 45 A N 1.342 124.117 122.820 -0.075 0.000 1.908 45 A HA -0.270 4.047 4.320 -0.004 0.000 0.218 45 A C 2.213 179.636 177.584 -0.268 0.000 1.181 45 A CA 1.774 53.697 52.037 -0.191 0.000 0.627 45 A CB -0.532 18.296 19.000 -0.286 0.000 0.818 45 A HN 0.260 nan 8.150 nan 0.000 0.445 46 Q N -0.112 119.463 119.800 -0.375 0.000 2.050 46 Q HA -0.058 4.280 4.340 -0.004 0.000 0.202 46 Q C 2.095 178.022 176.000 -0.121 0.000 0.980 46 Q CA 2.260 57.812 55.803 -0.417 0.000 0.840 46 Q CB -0.700 27.654 28.738 -0.639 0.000 0.898 46 Q HN 0.557 nan 8.270 nan 0.000 0.424 47 A N 0.591 123.445 122.820 0.057 0.000 1.869 47 A HA -0.329 3.989 4.320 -0.004 0.000 0.218 47 A C 2.037 179.630 177.584 0.014 0.000 1.203 47 A CA 2.097 54.214 52.037 0.133 0.000 0.638 47 A CB -0.990 18.097 19.000 0.145 0.000 0.831 47 A HN 0.608 nan 8.150 nan 0.000 0.450 48 E N -1.093 119.079 120.200 -0.046 0.000 2.097 48 E HA -0.251 4.097 4.350 -0.004 0.000 0.196 48 E C 2.122 178.667 176.600 -0.092 0.000 1.000 48 E CA 1.360 57.717 56.400 -0.071 0.000 0.804 48 E CB -0.131 29.520 29.700 -0.081 0.000 0.740 48 E HN 0.814 nan 8.360 nan 0.000 0.454 49 E N 0.407 120.524 120.200 -0.138 0.000 2.110 49 E HA -0.219 4.129 4.350 -0.004 0.000 0.193 49 E C 1.792 178.177 176.600 -0.359 0.000 0.988 49 E CA 0.918 57.190 56.400 -0.212 0.000 0.804 49 E CB 0.205 29.768 29.700 -0.228 0.000 0.745 49 E HN 0.168 nan 8.360 nan 0.000 0.458 50 E N 0.539 120.622 120.200 -0.195 0.000 2.106 50 E HA -0.155 4.193 4.350 -0.004 0.000 0.192 50 E C 2.262 178.878 176.600 0.027 0.000 0.984 50 E CA 0.684 57.028 56.400 -0.093 0.000 0.806 50 E CB -0.202 29.593 29.700 0.158 0.000 0.750 50 E HN 0.462 nan 8.360 nan 0.000 0.458 51 I N 1.054 121.635 120.570 0.018 0.000 2.264 51 I HA -0.226 3.942 4.170 -0.004 0.000 0.248 51 I C 2.483 178.640 176.117 0.066 0.000 1.111 51 I CA 1.362 62.685 61.300 0.040 0.000 1.382 51 I CB -0.632 37.363 38.000 -0.008 0.000 1.060 51 I HN 0.124 nan 8.210 nan 0.000 0.418 52 G N -0.111 108.703 108.800 0.024 0.000 2.440 52 G HA2 -0.254 3.703 3.960 -0.004 0.000 0.218 52 G HA3 -0.254 3.703 3.960 -0.004 0.000 0.218 52 G C 1.372 176.418 174.900 0.242 0.000 1.154 52 G CA 0.901 46.044 45.100 0.072 0.000 0.767 52 G HN 0.486 nan 8.290 nan 0.000 0.552 53 H N 0.487 119.721 119.070 0.273 0.000 2.353 53 H HA 0.045 4.599 4.556 -0.004 0.000 0.300 53 H C 3.014 178.684 175.328 0.570 0.000 1.090 53 H CA 0.515 56.865 56.048 0.503 0.000 1.327 53 H CB 0.069 30.222 29.762 0.652 0.000 1.383 53 H HN 0.436 nan 8.280 nan 0.000 0.508 54 A N 1.375 124.497 122.820 0.502 0.000 1.883 54 A HA -0.174 4.144 4.320 -0.004 0.000 0.217 54 A C 2.396 180.232 177.584 0.420 0.000 1.186 54 A CA 1.380 53.665 52.037 0.413 0.000 0.624 54 A CB -0.876 18.266 19.000 0.238 0.000 0.822 54 A HN 0.292 nan 8.150 nan 0.000 0.444 55 L N -1.206 120.184 121.223 0.279 0.000 2.079 55 L HA -0.229 4.108 4.340 -0.004 0.000 0.210 55 L C 2.866 179.911 176.870 0.292 0.000 1.081 55 L CA 1.582 56.540 54.840 0.196 0.000 0.752 55 L CB -0.487 41.599 42.059 0.045 0.000 0.896 55 L HN 0.378 nan 8.230 nan 0.000 0.433 56 R N -0.668 120.013 120.500 0.301 0.000 2.091 56 R HA -0.177 4.160 4.340 -0.004 0.000 0.238 56 R C 2.244 178.781 176.300 0.395 0.000 1.136 56 R CA 1.649 57.920 56.100 0.285 0.000 0.959 56 R CB -0.474 29.924 30.300 0.164 0.000 0.856 56 R HN 0.186 nan 8.270 nan 0.000 0.437 57 F N -0.867 119.366 119.950 0.472 0.000 2.186 57 F HA -0.206 4.318 4.527 -0.004 0.000 0.299 57 F C 2.292 178.238 175.800 0.244 0.000 1.090 57 F CA 1.193 59.396 58.000 0.339 0.000 1.307 57 F CB -0.508 38.629 39.000 0.227 0.000 1.019 57 F HN 0.045 nan 8.300 nan 0.000 0.489 58 Y N 1.485 121.979 120.300 0.323 0.000 2.114 58 Y HA -0.240 4.307 4.550 -0.004 0.000 0.284 58 Y C 2.233 178.280 175.900 0.244 0.000 1.143 58 Y CA 1.737 59.985 58.100 0.247 0.000 1.135 58 Y CB -0.812 37.794 38.460 0.244 0.000 0.980 58 Y HN -0.071 nan 8.280 nan 0.000 0.499 59 N N -0.507 118.514 118.700 0.535 0.000 2.104 59 N HA -0.246 4.491 4.740 -0.004 0.000 0.190 59 N C 1.781 177.390 175.510 0.165 0.000 1.024 59 N CA 1.761 55.025 53.050 0.356 0.000 0.853 59 N CB -1.156 37.489 38.487 0.263 0.000 1.008 59 N HN 0.539 nan 8.380 nan 0.000 0.424 60 Y N 1.554 121.825 120.300 -0.048 0.000 2.181 60 Y HA -0.062 4.486 4.550 -0.004 0.000 0.288 60 Y C 2.193 177.925 175.900 -0.280 0.000 1.146 60 Y CA 1.148 59.071 58.100 -0.295 0.000 1.164 60 Y CB -0.458 37.437 38.460 -0.942 0.000 0.982 60 Y HN -0.045 nan 8.280 nan 0.000 0.515 61 I N -1.034 119.343 120.570 -0.321 0.000 2.163 61 I HA -0.381 3.787 4.170 -0.004 0.000 0.243 61 I C 1.829 177.626 176.117 -0.533 0.000 1.085 61 I CA 1.672 62.689 61.300 -0.472 0.000 1.347 61 I CB -0.570 37.172 38.000 -0.429 0.000 1.044 61 I HN 0.171 nan 8.210 nan 0.000 0.408 62 Y N 0.641 120.773 120.300 -0.280 0.000 2.293 62 Y HA -0.223 4.324 4.550 -0.004 0.000 0.291 62 Y C 2.305 178.081 175.900 -0.207 0.000 1.137 62 Y CA 1.117 59.077 58.100 -0.234 0.000 1.202 62 Y CB -0.583 37.747 38.460 -0.216 0.000 0.990 62 Y HN 0.180 nan 8.280 nan 0.000 0.537 63 D N -0.216 120.124 120.400 -0.101 0.000 2.149 63 D HA -0.129 4.508 4.640 -0.004 0.000 0.198 63 D C 1.696 177.861 176.300 -0.224 0.000 0.990 63 D CA 1.089 55.007 54.000 -0.137 0.000 0.839 63 D CB -0.090 40.636 40.800 -0.125 0.000 0.948 63 D HN 0.149 nan 8.370 nan 0.000 0.460 64 R N 0.557 120.812 120.500 -0.408 0.000 2.335 64 R HA 0.059 4.397 4.340 -0.004 0.000 0.223 64 R C 0.424 176.582 176.300 -0.238 0.000 0.940 64 R CA -0.106 55.776 56.100 -0.363 0.000 1.086 64 R CB -0.947 29.022 30.300 -0.551 0.000 1.073 64 R HN 0.103 nan 8.270 nan 0.000 0.504 65 N N -0.827 117.763 118.700 -0.185 0.000 2.829 65 N HA -0.134 4.603 4.740 -0.004 0.000 0.250 65 N C 0.183 175.600 175.510 -0.154 0.000 1.090 65 N CA 1.030 54.011 53.050 -0.115 0.000 0.781 65 N CB -1.088 37.349 38.487 -0.084 0.000 1.124 65 N HN 0.428 nan 8.380 nan 0.000 0.559 66 G N -0.201 108.437 108.800 -0.271 0.000 2.509 66 G HA2 0.587 4.545 3.960 -0.004 0.000 0.269 66 G HA3 0.587 4.545 3.960 -0.004 0.000 0.269 66 G C -0.481 174.155 174.900 -0.441 0.000 1.416 66 G CA -0.173 44.740 45.100 -0.312 0.000 1.052 66 G HN 0.408 nan 8.290 nan 0.000 0.542 67 R N -1.206 119.035 120.500 -0.431 0.000 2.514 67 R HA 0.475 4.812 4.340 -0.004 0.000 0.296 67 R C -1.108 174.962 176.300 -0.383 0.000 1.012 67 R CA -0.521 55.353 56.100 -0.376 0.000 0.897 67 R CB 1.446 31.664 30.300 -0.136 0.000 1.184 67 R HN 0.330 nan 8.270 nan 0.000 0.440 68 V N 3.889 123.548 119.914 -0.424 0.000 2.614 68 V HA 0.296 4.414 4.120 -0.004 0.000 0.291 68 V C 0.184 176.246 176.094 -0.054 0.000 1.049 68 V CA 0.007 62.178 62.300 -0.216 0.000 1.038 68 V CB 1.323 33.063 31.823 -0.138 0.000 0.980 68 V HN 0.753 nan 8.190 nan 0.000 0.481 69 E N 3.977 124.159 120.200 -0.030 0.000 2.234 69 E HA 0.518 4.866 4.350 -0.004 0.000 0.266 69 E C -1.540 175.076 176.600 0.026 0.000 0.877 69 E CA -0.705 55.697 56.400 0.004 0.000 0.758 69 E CB 1.685 31.378 29.700 -0.012 0.000 1.170 69 E HN 0.563 nan 8.360 nan 0.000 0.415 70 L N 4.371 125.619 121.223 0.042 0.000 2.272 70 L HA 0.412 4.750 4.340 -0.004 0.000 0.289 70 L C -0.160 176.727 176.870 0.028 0.000 1.032 70 L CA -0.773 54.095 54.840 0.046 0.000 0.810 70 L CB 1.044 43.140 42.059 0.062 0.000 1.205 70 L HN 0.453 nan 8.230 nan 0.000 0.422 71 D N 1.542 121.957 120.400 0.025 0.000 2.487 71 D HA 0.260 4.897 4.640 -0.004 0.000 0.262 71 D C -0.133 176.179 176.300 0.019 0.000 1.130 71 D CA -0.558 53.453 54.000 0.017 0.000 1.038 71 D CB 1.097 41.905 40.800 0.012 0.000 1.142 71 D HN 0.533 nan 8.370 nan 0.000 0.575 72 E N -0.324 119.885 120.200 0.016 0.000 2.409 72 E HA 0.339 4.686 4.350 -0.004 0.000 0.257 72 E C -0.377 176.242 176.600 0.032 0.000 1.150 72 E CA -0.238 56.173 56.400 0.018 0.000 0.942 72 E CB 0.595 30.306 29.700 0.018 0.000 0.979 72 E HN 0.283 nan 8.360 nan 0.000 0.447 73 I N 2.061 122.654 120.570 0.039 0.000 2.390 73 I HA 0.274 4.441 4.170 -0.004 0.000 0.283 73 I C -2.152 174.075 176.117 0.183 0.000 1.016 73 I CA -2.384 58.977 61.300 0.102 0.000 1.151 73 I CB 1.281 39.282 38.000 0.001 0.000 1.293 73 I HN 0.416 nan 8.210 nan 0.000 0.458 74 P HA 0.035 nan 4.420 nan 0.000 0.270 74 P C -0.421 177.062 177.300 0.306 0.000 1.223 74 P CA -0.559 62.622 63.100 0.136 0.000 0.785 74 P CB 0.548 32.217 31.700 -0.053 0.000 0.923 75 K N 3.190 123.713 120.400 0.206 0.000 2.447 75 K HA 0.093 4.411 4.320 -0.004 0.000 0.281 75 K C -1.954 174.755 176.600 0.181 0.000 1.031 75 K CA -1.108 55.292 56.287 0.187 0.000 1.019 75 K CB -0.229 32.318 32.500 0.078 0.000 0.918 75 K HN 0.331 nan 8.250 nan 0.000 0.476 76 P HA 0.286 nan 4.420 nan 0.000 0.278 76 P C -2.659 174.603 177.300 -0.063 0.000 1.258 76 P CA -1.538 61.617 63.100 0.092 0.000 0.811 76 P CB -0.090 31.509 31.700 -0.167 0.000 1.063 77 P HA 0.096 nan 4.420 nan 0.000 0.268 77 P C 0.753 177.777 177.300 -0.460 0.000 1.208 77 P CA 0.018 62.902 63.100 -0.360 0.000 0.777 77 P CB 0.627 31.970 31.700 -0.596 0.000 0.875 78 K N 0.614 120.723 120.400 -0.484 0.000 2.202 78 K HA 0.059 4.377 4.320 -0.004 0.000 0.201 78 K C 0.348 176.690 176.600 -0.431 0.000 1.051 78 K CA 0.870 56.949 56.287 -0.346 0.000 0.977 78 K CB 0.390 32.757 32.500 -0.222 0.000 0.792 78 K HN 0.444 nan 8.250 nan 0.000 0.469 79 E N -1.108 118.616 120.200 -0.793 0.000 2.393 79 E HA 0.303 4.650 4.350 -0.004 0.000 0.273 79 E C -1.635 174.312 176.600 -1.088 0.000 0.918 79 E CA -0.945 55.094 56.400 -0.601 0.000 0.773 79 E CB 1.623 31.129 29.700 -0.323 0.000 1.275 79 E HN 0.076 nan 8.360 nan 0.000 0.451 80 W N 0.709 121.542 121.300 -0.777 0.000 3.029 80 W HA 0.202 4.859 4.660 -0.005 0.000 0.339 80 W C 0.839 177.175 176.519 -0.304 0.000 1.198 80 W CA -0.405 56.584 57.345 -0.592 0.000 1.148 80 W CB 1.683 30.688 29.460 -0.759 0.000 1.451 80 W HN 0.755 nan 8.180 nan 0.000 0.564 81 E N 0.808 121.047 120.200 0.064 0.000 2.347 81 E HA -0.046 4.302 4.350 -0.004 0.000 0.196 81 E C 0.249 176.939 176.600 0.151 0.000 1.008 81 E CA 1.215 57.665 56.400 0.083 0.000 0.852 81 E CB 0.405 30.138 29.700 0.054 0.000 0.783 81 E HN 0.356 nan 8.360 nan 0.000 0.505 82 S N -2.354 113.463 115.700 0.196 0.000 2.622 82 S HA 0.177 4.644 4.470 -0.004 0.000 0.275 82 S C -2.630 172.121 174.600 0.250 0.000 1.112 82 S CA -1.038 57.303 58.200 0.235 0.000 0.837 82 S CB 1.308 64.590 63.200 0.137 0.000 1.082 82 S HN -0.251 nan 8.310 nan 0.000 0.456 83 P HA -0.165 nan 4.420 nan 0.000 0.217 83 P C 1.789 179.260 177.300 0.284 0.000 1.158 83 P CA 1.324 64.632 63.100 0.347 0.000 0.887 83 P CB -0.062 31.681 31.700 0.072 0.000 0.792 84 L N -0.417 120.901 121.223 0.159 0.000 2.012 84 L HA -0.174 4.163 4.340 -0.004 0.000 0.210 84 L C 2.046 179.014 176.870 0.163 0.000 1.073 84 L CA 2.161 57.086 54.840 0.141 0.000 0.748 84 L CB -1.349 40.763 42.059 0.088 0.000 0.891 84 L HN -0.246 nan 8.230 nan 0.000 0.431 85 K N -0.133 120.347 120.400 0.133 0.000 2.148 85 K HA 0.034 4.352 4.320 -0.004 0.000 0.204 85 K C 2.105 178.716 176.600 0.019 0.000 1.050 85 K CA 1.285 57.646 56.287 0.125 0.000 0.942 85 K CB -0.690 31.906 32.500 0.160 0.000 0.724 85 K HN 0.509 nan 8.250 nan 0.000 0.446 86 A N -0.386 122.346 122.820 -0.146 0.000 1.883 86 A HA -0.149 4.168 4.320 -0.004 0.000 0.217 86 A C 2.032 179.437 177.584 -0.298 0.000 1.186 86 A CA 1.433 53.083 52.037 -0.645 0.000 0.624 86 A CB -0.787 17.836 19.000 -0.629 0.000 0.822 86 A HN 0.309 nan 8.150 nan 0.000 0.444 87 F N -0.028 119.894 119.950 -0.045 0.000 2.456 87 F HA -0.030 4.494 4.527 -0.004 0.000 0.298 87 F C 2.384 178.231 175.800 0.078 0.000 1.104 87 F CA 1.310 59.326 58.000 0.027 0.000 1.435 87 F CB -0.021 38.987 39.000 0.014 0.000 1.078 87 F HN 0.317 nan 8.300 nan 0.000 0.546 88 E N 0.078 120.408 120.200 0.217 0.000 2.077 88 E HA -0.208 4.140 4.350 -0.004 0.000 0.193 88 E C 2.417 179.149 176.600 0.219 0.000 0.989 88 E CA 1.042 57.577 56.400 0.225 0.000 0.800 88 E CB -0.272 29.538 29.700 0.183 0.000 0.746 88 E HN 0.373 nan 8.360 nan 0.000 0.452 89 A N 1.399 124.296 122.820 0.128 0.000 1.930 89 A HA -0.094 4.223 4.320 -0.004 0.000 0.217 89 A C 2.363 180.055 177.584 0.179 0.000 1.175 89 A CA 1.568 53.701 52.037 0.160 0.000 0.627 89 A CB -0.566 18.565 19.000 0.218 0.000 0.815 89 A HN 0.292 nan 8.150 nan 0.000 0.443 90 A N -1.285 121.598 122.820 0.106 0.000 1.877 90 A HA -0.146 4.171 4.320 -0.004 0.000 0.216 90 A C 2.152 179.956 177.584 0.367 0.000 1.186 90 A CA 1.752 53.929 52.037 0.232 0.000 0.620 90 A CB -0.896 18.106 19.000 0.004 0.000 0.822 90 A HN 0.650 nan 8.150 nan 0.000 0.443 91 Y N 0.901 121.309 120.300 0.180 0.000 2.165 91 Y HA -0.190 4.357 4.550 -0.004 0.000 0.286 91 Y C 2.376 178.389 175.900 0.188 0.000 1.155 91 Y CA 1.989 60.202 58.100 0.188 0.000 1.164 91 Y CB -0.216 38.343 38.460 0.165 0.000 0.978 91 Y HN 0.342 nan 8.280 nan 0.000 0.513 92 E N -1.006 119.300 120.200 0.176 0.000 2.077 92 E HA -0.242 4.106 4.350 -0.004 0.000 0.193 92 E C 2.171 178.845 176.600 0.124 0.000 0.989 92 E CA 1.634 58.080 56.400 0.076 0.000 0.800 92 E CB -0.742 29.033 29.700 0.126 0.000 0.746 92 E HN 0.659 nan 8.360 nan 0.000 0.452 93 H N 1.053 120.215 119.070 0.153 0.000 2.321 93 H HA -0.079 4.474 4.556 -0.004 0.000 0.300 93 H C 1.910 177.394 175.328 0.260 0.000 1.087 93 H CA 1.825 58.000 56.048 0.212 0.000 1.319 93 H CB 0.300 30.174 29.762 0.185 0.000 1.379 93 H HN -0.019 nan 8.280 nan 0.000 0.501 94 E N 0.710 121.086 120.200 0.294 0.000 2.118 94 E HA -0.163 4.184 4.350 -0.004 0.000 0.195 94 E C 2.154 178.777 176.600 0.038 0.000 0.992 94 E CA 0.991 57.521 56.400 0.216 0.000 0.804 94 E CB -0.112 29.752 29.700 0.273 0.000 0.741 94 E HN 0.510 nan 8.360 nan 0.000 0.458 95 K N -0.303 120.069 120.400 -0.047 0.000 2.097 95 K HA -0.127 4.190 4.320 -0.004 0.000 0.206 95 K C 2.019 178.593 176.600 -0.043 0.000 1.049 95 K CA 1.014 57.244 56.287 -0.095 0.000 0.933 95 K CB -0.262 32.137 32.500 -0.170 0.000 0.717 95 K HN 0.070 nan 8.250 nan 0.000 0.442 96 F N 1.386 121.235 119.950 -0.169 0.000 2.186 96 F HA -0.161 4.364 4.527 -0.004 0.000 0.299 96 F C 1.658 177.336 175.800 -0.204 0.000 1.090 96 F CA 1.018 58.907 58.000 -0.185 0.000 1.307 96 F CB 0.038 38.898 39.000 -0.233 0.000 1.019 96 F HN -0.114 nan 8.300 nan 0.000 0.489 97 I N -0.022 120.377 120.570 -0.285 0.000 2.315 97 I HA -0.221 3.947 4.170 -0.004 0.000 0.248 97 I C 2.450 178.359 176.117 -0.347 0.000 1.117 97 I CA 1.160 62.270 61.300 -0.317 0.000 1.404 97 I CB -1.690 36.300 38.000 -0.018 0.000 1.071 97 I HN 0.155 nan 8.210 nan 0.000 0.419 98 S N 0.890 116.399 115.700 -0.317 0.000 2.345 98 S HA -0.161 4.306 4.470 -0.004 0.000 0.220 98 S C 1.936 176.034 174.600 -0.836 0.000 1.031 98 S CA 1.144 59.028 58.200 -0.526 0.000 0.996 98 S CB -0.150 62.823 63.200 -0.379 0.000 0.882 98 S HN 0.402 nan 8.310 nan 0.000 0.445 99 K N 1.283 121.397 120.400 -0.477 0.000 2.059 99 K HA -0.107 4.210 4.320 -0.004 0.000 0.212 99 K C 2.473 178.876 176.600 -0.328 0.000 1.050 99 K CA 1.698 57.826 56.287 -0.265 0.000 0.927 99 K CB -0.350 32.069 32.500 -0.135 0.000 0.714 99 K HN 0.193 nan 8.250 nan 0.000 0.447 100 S N 1.053 116.457 115.700 -0.494 0.000 2.353 100 S HA -0.139 4.329 4.470 -0.004 0.000 0.222 100 S C 1.939 176.378 174.600 -0.267 0.000 1.035 100 S CA 1.185 59.131 58.200 -0.423 0.000 1.025 100 S CB -0.261 62.606 63.200 -0.556 0.000 0.902 100 S HN 0.162 nan 8.310 nan 0.000 0.440 101 I N 1.001 121.387 120.570 -0.307 0.000 2.151 101 I HA -0.194 3.973 4.170 -0.004 0.000 0.243 101 I C 2.186 178.269 176.117 -0.057 0.000 1.080 101 I CA 1.619 62.809 61.300 -0.184 0.000 1.339 101 I CB -1.707 36.182 38.000 -0.184 0.000 1.039 101 I HN 0.278 nan 8.210 nan 0.000 0.409 102 Y N 1.114 121.384 120.300 -0.049 0.000 2.207 102 Y HA -0.209 4.339 4.550 -0.004 0.000 0.287 102 Y C 2.700 178.578 175.900 -0.037 0.000 1.156 102 Y CA 1.072 59.150 58.100 -0.036 0.000 1.182 102 Y CB -1.148 37.288 38.460 -0.039 0.000 0.979 102 Y HN 0.197 nan 8.280 nan 0.000 0.521 103 E N 0.224 120.479 120.200 0.091 0.000 2.051 103 E HA -0.135 4.213 4.350 -0.004 0.000 0.192 103 E C 2.234 178.849 176.600 0.026 0.000 0.991 103 E CA 1.041 57.461 56.400 0.033 0.000 0.799 103 E CB -0.536 29.151 29.700 -0.021 0.000 0.748 103 E HN 0.397 nan 8.360 nan 0.000 0.449 104 L N -0.254 120.977 121.223 0.014 0.000 2.046 104 L HA -0.195 4.143 4.340 -0.004 0.000 0.208 104 L C 2.448 179.353 176.870 0.059 0.000 1.077 104 L CA 1.131 55.994 54.840 0.038 0.000 0.747 104 L CB -0.640 41.455 42.059 0.059 0.000 0.896 104 L HN 0.168 nan 8.230 nan 0.000 0.432 105 A N 0.218 123.085 122.820 0.077 0.000 1.892 105 A HA -0.270 4.048 4.320 -0.004 0.000 0.218 105 A C 2.523 180.132 177.584 0.042 0.000 1.188 105 A CA 2.215 54.298 52.037 0.076 0.000 0.631 105 A CB -0.800 18.268 19.000 0.114 0.000 0.822 105 A HN 0.437 nan 8.150 nan 0.000 0.447 106 A N -0.865 121.979 122.820 0.039 0.000 1.873 106 A HA 0.032 4.350 4.320 -0.004 0.000 0.215 106 A C 2.120 179.704 177.584 0.000 0.000 1.186 106 A CA 1.604 53.649 52.037 0.013 0.000 0.616 106 A CB -0.681 18.328 19.000 0.014 0.000 0.823 106 A HN 0.701 nan 8.150 nan 0.000 0.442 107 L N -0.077 121.151 121.223 0.008 0.000 2.081 107 L HA -0.181 4.156 4.340 -0.004 0.000 0.212 107 L C 2.648 179.514 176.870 -0.007 0.000 1.080 107 L CA 2.230 57.071 54.840 0.002 0.000 0.754 107 L CB -0.654 41.410 42.059 0.008 0.000 0.893 107 L HN 0.378 nan 8.230 nan 0.000 0.433 108 A N -0.995 121.826 122.820 0.001 0.000 1.855 108 A HA -0.228 4.089 4.320 -0.004 0.000 0.215 108 A C 2.184 179.720 177.584 -0.079 0.000 1.191 108 A CA 1.645 53.673 52.037 -0.015 0.000 0.613 108 A CB -0.726 18.285 19.000 0.019 0.000 0.829 108 A HN 0.546 nan 8.150 nan 0.000 0.442 109 E N -0.522 119.628 120.200 -0.082 0.000 2.086 109 E HA -0.267 4.081 4.350 -0.004 0.000 0.200 109 E C 2.127 178.655 176.600 -0.120 0.000 1.012 109 E CA 1.546 57.869 56.400 -0.128 0.000 0.812 109 E CB -0.137 29.521 29.700 -0.070 0.000 0.743 109 E HN 0.825 nan 8.360 nan 0.000 0.453 110 E N 0.917 121.076 120.200 -0.069 0.000 2.152 110 E HA -0.205 4.142 4.350 -0.004 0.000 0.192 110 E C 1.211 177.779 176.600 -0.052 0.000 0.983 110 E CA 0.936 57.306 56.400 -0.050 0.000 0.818 110 E CB 0.029 29.712 29.700 -0.028 0.000 0.758 110 E HN 0.345 nan 8.360 nan 0.000 0.467 111 E N 0.758 120.923 120.200 -0.057 0.000 2.502 111 E HA 0.001 4.348 4.350 -0.004 0.000 0.194 111 E C -0.120 176.436 176.600 -0.075 0.000 1.062 111 E CA -0.005 56.366 56.400 -0.048 0.000 0.867 111 E CB 0.041 29.723 29.700 -0.030 0.000 0.888 111 E HN 0.183 nan 8.360 nan 0.000 0.510 112 K N 1.652 121.960 120.400 -0.154 0.000 3.096 112 K HA -0.153 4.165 4.320 -0.004 0.000 0.266 112 K C -0.492 175.952 176.600 -0.260 0.000 1.043 112 K CA 0.532 56.645 56.287 -0.290 0.000 0.758 112 K CB -1.024 31.413 32.500 -0.106 0.000 1.260 112 K HN 0.087 nan 8.250 nan 0.000 0.481 113 D N 0.237 120.515 120.400 -0.203 0.000 2.524 113 D HA 0.115 4.752 4.640 -0.004 0.000 0.222 113 D C 0.664 176.930 176.300 -0.057 0.000 1.142 113 D CA -0.353 53.615 54.000 -0.053 0.000 0.973 113 D CB 0.068 40.869 40.800 0.002 0.000 1.025 113 D HN 0.164 nan 8.370 nan 0.000 0.519 114 Y N 1.135 121.473 120.300 0.063 0.000 2.207 114 Y HA -0.218 4.330 4.550 -0.004 0.000 0.287 114 Y C 2.626 178.581 175.900 0.092 0.000 1.156 114 Y CA 0.997 59.138 58.100 0.067 0.000 1.182 114 Y CB -0.156 38.336 38.460 0.054 0.000 0.979 114 Y HN 0.285 nan 8.280 nan 0.000 0.521 115 S N -0.630 115.223 115.700 0.255 0.000 2.343 115 S HA -0.201 4.267 4.470 -0.004 0.000 0.219 115 S C 2.122 176.874 174.600 0.252 0.000 1.033 115 S CA 1.916 60.269 58.200 0.254 0.000 1.014 115 S CB -0.699 62.653 63.200 0.253 0.000 0.915 115 S HN 0.488 nan 8.310 nan 0.000 0.435 116 T N 1.710 116.410 114.554 0.244 0.000 2.746 116 T HA -0.116 4.232 4.350 -0.004 0.000 0.267 116 T C 1.910 176.682 174.700 0.120 0.000 1.039 116 T CA 1.549 63.735 62.100 0.142 0.000 1.142 116 T CB -0.259 68.717 68.868 0.181 0.000 0.866 116 T HN 0.207 nan 8.240 nan 0.000 0.444 117 R N 1.743 122.305 120.500 0.103 0.000 2.120 117 R HA 0.110 4.448 4.340 -0.004 0.000 0.234 117 R C 2.227 178.587 176.300 0.099 0.000 1.123 117 R CA 1.582 57.731 56.100 0.083 0.000 0.975 117 R CB -0.834 29.486 30.300 0.033 0.000 0.866 117 R HN 0.357 nan 8.270 nan 0.000 0.446 118 A N -0.276 122.620 122.820 0.127 0.000 1.898 118 A HA -0.049 4.269 4.320 -0.004 0.000 0.214 118 A C 2.075 179.719 177.584 0.099 0.000 1.183 118 A CA 1.035 53.143 52.037 0.119 0.000 0.622 118 A CB -0.857 18.228 19.000 0.143 0.000 0.824 118 A HN 0.500 nan 8.150 nan 0.000 0.444 119 F N 1.021 120.901 119.950 -0.116 0.000 2.154 119 F HA -0.202 4.323 4.527 -0.004 0.000 0.301 119 F C 1.617 177.381 175.800 -0.061 0.000 1.087 119 F CA 1.849 59.708 58.000 -0.236 0.000 1.274 119 F CB -0.286 38.218 39.000 -0.826 0.000 1.009 119 F HN 0.137 nan 8.300 nan 0.000 0.485 120 L N 0.125 121.273 121.223 -0.125 0.000 2.291 120 L HA -0.121 4.217 4.340 -0.004 0.000 0.214 120 L C 2.441 179.319 176.870 0.014 0.000 1.120 120 L CA 0.655 55.432 54.840 -0.104 0.000 0.799 120 L CB -0.770 41.316 42.059 0.045 0.000 0.925 120 L HN 0.105 nan 8.230 nan 0.000 0.446 121 E N -0.261 119.951 120.200 0.020 0.000 2.097 121 E HA -0.291 4.057 4.350 -0.004 0.000 0.196 121 E C 1.818 178.415 176.600 -0.006 0.000 1.000 121 E CA 1.544 57.959 56.400 0.025 0.000 0.804 121 E CB -0.328 29.387 29.700 0.026 0.000 0.740 121 E HN 0.587 nan 8.360 nan 0.000 0.454 122 W N 0.481 121.641 121.300 -0.234 0.000 2.321 122 W HA -0.243 4.414 4.660 -0.004 0.000 0.306 122 W C 2.003 178.252 176.519 -0.450 0.000 1.217 122 W CA 1.728 58.851 57.345 -0.369 0.000 1.257 122 W CB -0.510 28.622 29.460 -0.547 0.000 1.145 122 W HN 0.002 nan 8.180 nan 0.000 0.509 123 F N -0.209 119.725 119.950 -0.025 0.000 2.206 123 F HA -0.139 4.385 4.527 -0.004 0.000 0.298 123 F C 2.261 177.949 175.800 -0.188 0.000 1.090 123 F CA 1.483 59.422 58.000 -0.102 0.000 1.323 123 F CB -0.907 38.056 39.000 -0.062 0.000 1.028 123 F HN -0.201 nan 8.300 nan 0.000 0.492 124 I N 0.237 120.830 120.570 0.038 0.000 2.099 124 I HA -0.370 3.798 4.170 -0.004 0.000 0.239 124 I C 2.137 178.211 176.117 -0.072 0.000 1.066 124 I CA 1.448 62.768 61.300 0.033 0.000 1.324 124 I CB -0.598 37.463 38.000 0.103 0.000 1.037 124 I HN 0.175 nan 8.210 nan 0.000 0.401 125 N N 0.573 119.163 118.700 -0.182 0.000 2.120 125 N HA -0.234 4.503 4.740 -0.004 0.000 0.188 125 N C 1.828 177.121 175.510 -0.363 0.000 1.024 125 N CA 1.427 54.323 53.050 -0.256 0.000 0.852 125 N CB -0.367 37.930 38.487 -0.315 0.000 1.003 125 N HN 0.392 nan 8.380 nan 0.000 0.424 126 E N 1.216 121.054 120.200 -0.603 0.000 2.110 126 E HA -0.134 4.214 4.350 -0.004 0.000 0.193 126 E C 1.715 178.154 176.600 -0.268 0.000 0.988 126 E CA 1.132 57.152 56.400 -0.634 0.000 0.804 126 E CB -0.011 29.006 29.700 -1.139 0.000 0.745 126 E HN 0.167 nan 8.360 nan 0.000 0.458 127 Q N -0.129 119.571 119.800 -0.166 0.000 2.167 127 Q HA -0.057 4.281 4.340 -0.004 0.000 0.202 127 Q C 2.315 178.309 176.000 -0.010 0.000 0.970 127 Q CA 1.036 56.812 55.803 -0.044 0.000 0.855 127 Q CB -0.262 28.447 28.738 -0.049 0.000 0.911 127 Q HN 0.285 nan 8.270 nan 0.000 0.438 128 V N 1.376 121.270 119.914 -0.034 0.000 2.287 128 V HA -0.280 3.837 4.120 -0.004 0.000 0.248 128 V C 2.072 178.170 176.094 0.006 0.000 1.053 128 V CA 2.085 64.385 62.300 0.000 0.000 1.027 128 V CB -0.455 31.358 31.823 -0.018 0.000 0.646 128 V HN 0.407 nan 8.190 nan 0.000 0.447 129 E N -0.537 119.639 120.200 -0.039 0.000 2.072 129 E HA -0.186 4.161 4.350 -0.004 0.000 0.191 129 E C 2.328 178.957 176.600 0.049 0.000 0.985 129 E CA 1.122 57.513 56.400 -0.013 0.000 0.801 129 E CB -0.137 29.526 29.700 -0.062 0.000 0.750 129 E HN 0.601 nan 8.360 nan 0.000 0.452 130 E N 1.059 121.296 120.200 0.062 0.000 2.051 130 E HA -0.206 4.141 4.350 -0.004 0.000 0.192 130 E C 2.002 178.720 176.600 0.196 0.000 0.991 130 E CA 1.056 57.536 56.400 0.135 0.000 0.799 130 E CB -0.125 29.672 29.700 0.162 0.000 0.748 130 E HN 0.392 nan 8.360 nan 0.000 0.449 131 E N 0.721 121.035 120.200 0.190 0.000 2.047 131 E HA -0.120 4.227 4.350 -0.004 0.000 0.191 131 E C 2.111 178.882 176.600 0.284 0.000 0.987 131 E CA 0.888 57.463 56.400 0.292 0.000 0.799 131 E CB -0.122 29.720 29.700 0.238 0.000 0.752 131 E HN 0.186 nan 8.360 nan 0.000 0.449 132 A N 1.374 124.299 122.820 0.175 0.000 1.940 132 A HA -0.230 4.088 4.320 -0.004 0.000 0.219 132 A C 2.312 179.959 177.584 0.105 0.000 1.176 132 A CA 2.140 54.247 52.037 0.118 0.000 0.631 132 A CB -0.615 18.427 19.000 0.070 0.000 0.814 132 A HN 0.336 nan 8.150 nan 0.000 0.446 133 S N -0.920 114.864 115.700 0.142 0.000 2.414 133 S HA -0.047 4.420 4.470 -0.004 0.000 0.227 133 S C 1.760 176.497 174.600 0.229 0.000 1.022 133 S CA 1.172 59.475 58.200 0.172 0.000 0.958 133 S CB -0.571 62.750 63.200 0.201 0.000 0.797 133 S HN 0.218 nan 8.310 nan 0.000 0.493 134 V N 2.192 122.276 119.914 0.284 0.000 2.358 134 V HA -0.093 4.024 4.120 -0.004 0.000 0.246 134 V C 2.760 178.928 176.094 0.122 0.000 1.047 134 V CA 2.186 64.671 62.300 0.309 0.000 1.035 134 V CB -0.764 31.288 31.823 0.381 0.000 0.658 134 V HN 0.539 nan 8.190 nan 0.000 0.452 135 K N 0.663 121.051 120.400 -0.019 0.000 2.097 135 K HA -0.184 4.134 4.320 -0.004 0.000 0.206 135 K C 2.041 178.544 176.600 -0.162 0.000 1.049 135 K CA 1.593 57.717 56.287 -0.272 0.000 0.933 135 K CB -0.267 32.055 32.500 -0.296 0.000 0.717 135 K HN 0.358 nan 8.250 nan 0.000 0.442 136 K N -0.005 120.343 120.400 -0.087 0.000 2.026 136 K HA -0.073 4.244 4.320 -0.004 0.000 0.208 136 K C 2.015 178.513 176.600 -0.170 0.000 1.048 136 K CA 1.905 58.128 56.287 -0.107 0.000 0.929 136 K CB -0.178 32.280 32.500 -0.069 0.000 0.713 136 K HN 0.158 nan 8.250 nan 0.000 0.439 137 I N 0.922 121.361 120.570 -0.217 0.000 2.286 137 I HA -0.247 3.920 4.170 -0.004 0.000 0.245 137 I C 2.322 178.190 176.117 -0.414 0.000 1.104 137 I CA 0.737 61.780 61.300 -0.430 0.000 1.397 137 I CB -0.169 37.366 38.000 -0.774 0.000 1.072 137 I HN 0.171 nan 8.210 nan 0.000 0.417 138 L N 0.725 121.795 121.223 -0.255 0.000 2.042 138 L HA -0.289 4.048 4.340 -0.004 0.000 0.210 138 L C 2.129 178.925 176.870 -0.123 0.000 1.076 138 L CA 1.803 56.560 54.840 -0.138 0.000 0.749 138 L CB -0.384 41.614 42.059 -0.100 0.000 0.893 138 L HN 0.277 nan 8.230 nan 0.000 0.432 139 D N -0.059 120.260 120.400 -0.136 0.000 2.097 139 D HA -0.190 4.447 4.640 -0.004 0.000 0.197 139 D C 2.174 178.442 176.300 -0.054 0.000 0.984 139 D CA 1.227 55.174 54.000 -0.089 0.000 0.826 139 D CB -0.045 40.692 40.800 -0.104 0.000 0.973 139 D HN 0.340 nan 8.370 nan 0.000 0.460 140 K N 0.293 120.634 120.400 -0.098 0.000 2.113 140 K HA -0.110 4.207 4.320 -0.004 0.000 0.208 140 K C 2.283 178.939 176.600 0.093 0.000 1.047 140 K CA 0.637 56.915 56.287 -0.015 0.000 0.928 140 K CB -0.190 32.256 32.500 -0.090 0.000 0.716 140 K HN 0.136 nan 8.250 nan 0.000 0.446 141 L N 0.921 122.132 121.223 -0.020 0.000 2.131 141 L HA -0.204 4.133 4.340 -0.004 0.000 0.210 141 L C 2.262 179.161 176.870 0.047 0.000 1.092 141 L CA 1.301 56.142 54.840 0.002 0.000 0.759 141 L CB -0.207 41.816 42.059 -0.059 0.000 0.903 141 L HN 0.129 nan 8.230 nan 0.000 0.435 142 K N -0.269 120.166 120.400 0.058 0.000 2.057 142 K HA -0.187 4.130 4.320 -0.004 0.000 0.206 142 K C 1.782 178.450 176.600 0.114 0.000 1.050 142 K CA 1.473 57.803 56.287 0.072 0.000 0.935 142 K CB -0.174 32.362 32.500 0.060 0.000 0.715 142 K HN 0.241 nan 8.250 nan 0.000 0.439 143 F N -0.213 119.719 119.950 -0.030 0.000 2.816 143 F HA 0.126 4.652 4.527 -0.002 0.000 0.302 143 F C 1.176 176.965 175.800 -0.019 0.000 1.178 143 F CA 0.168 58.153 58.000 -0.024 0.000 1.421 143 F CB 0.238 39.221 39.000 -0.029 0.000 1.114 143 F HN -0.114 nan 8.300 nan 0.000 0.573 144 A N -0.122 122.676 122.820 -0.037 0.000 2.138 144 A HA 0.186 4.504 4.320 -0.004 0.000 0.203 144 A C 1.474 179.004 177.584 -0.089 0.000 1.286 144 A CA 0.358 52.319 52.037 -0.127 0.000 0.929 144 A CB -0.240 18.760 19.000 -0.000 0.000 0.975 144 A HN 0.366 nan 8.150 nan 0.000 0.480 145 K N -0.304 120.075 120.400 -0.035 0.000 1.895 145 K HA -0.272 4.045 4.320 -0.004 0.000 0.109 145 K C -1.108 175.477 176.600 -0.025 0.000 1.156 145 K CA 2.145 58.419 56.287 -0.022 0.000 0.435 145 K CB -1.051 31.430 32.500 -0.031 0.000 0.569 145 K HN 0.394 nan 8.250 nan 0.000 0.960 146 D N 0.352 120.733 120.400 -0.032 0.000 2.393 146 D HA 0.332 4.969 4.640 -0.004 0.000 0.232 146 D C -1.038 175.232 176.300 -0.050 0.000 1.192 146 D CA 0.527 54.510 54.000 -0.029 0.000 0.882 146 D CB 1.246 42.032 40.800 -0.024 0.000 1.038 146 D HN 0.411 nan 8.370 nan 0.000 0.499 147 S N 2.864 118.539 115.700 -0.042 0.000 2.508 147 S HA 0.182 4.650 4.470 -0.004 0.000 0.182 147 S C -2.312 172.276 174.600 -0.020 0.000 0.683 147 S CA -0.880 57.288 58.200 -0.052 0.000 0.912 147 S CB 0.510 63.648 63.200 -0.102 0.000 1.441 147 S HN -0.005 nan 8.310 nan 0.000 0.414 148 P HA -0.134 nan 4.420 nan 0.000 0.216 148 P C 1.435 178.768 177.300 0.055 0.000 1.150 148 P CA 1.277 64.397 63.100 0.033 0.000 0.843 148 P CB 0.157 31.871 31.700 0.023 0.000 0.787 149 Q N -0.723 119.074 119.800 -0.005 0.000 2.077 149 Q HA -0.172 4.166 4.340 -0.004 0.000 0.206 149 Q C 2.125 178.161 176.000 0.059 0.000 0.989 149 Q CA 1.545 57.332 55.803 -0.027 0.000 0.853 149 Q CB -0.935 27.757 28.738 -0.076 0.000 0.907 149 Q HN 0.294 nan 8.270 nan 0.000 0.418 150 I N -0.643 119.948 120.570 0.035 0.000 2.353 150 I HA -0.197 3.970 4.170 -0.004 0.000 0.248 150 I C 1.942 178.133 176.117 0.124 0.000 1.119 150 I CA 0.299 61.637 61.300 0.064 0.000 1.417 150 I CB -0.141 37.848 38.000 -0.018 0.000 1.078 150 I HN 0.192 nan 8.210 nan 0.000 0.421 151 L N 0.648 121.944 121.223 0.122 0.000 2.012 151 L HA -0.262 4.076 4.340 -0.004 0.000 0.210 151 L C 2.348 179.358 176.870 0.234 0.000 1.073 151 L CA 1.908 56.847 54.840 0.165 0.000 0.748 151 L CB -0.789 41.333 42.059 0.106 0.000 0.891 151 L HN 0.244 nan 8.230 nan 0.000 0.431 152 F N -0.741 119.243 119.950 0.057 0.000 2.126 152 F HA -0.284 4.242 4.527 -0.002 0.000 0.299 152 F C 2.244 178.063 175.800 0.032 0.000 1.096 152 F CA 1.882 59.911 58.000 0.048 0.000 1.255 152 F CB -0.070 38.945 39.000 0.024 0.000 0.997 152 F HN 0.070 nan 8.300 nan 0.000 0.479 153 M N -0.096 119.736 119.600 0.387 0.000 2.132 153 M HA -0.178 4.299 4.480 -0.004 0.000 0.263 153 M C 2.299 178.629 176.300 0.050 0.000 1.065 153 M CA 1.396 56.832 55.300 0.227 0.000 1.122 153 M CB -0.540 32.170 32.600 0.184 0.000 1.365 153 M HN 0.314 nan 8.290 nan 0.000 0.411 154 L N 0.388 121.636 121.223 0.041 0.000 1.989 154 L HA -0.293 4.044 4.340 -0.004 0.000 0.211 154 L C 2.051 178.746 176.870 -0.291 0.000 1.071 154 L CA 1.916 56.703 54.840 -0.089 0.000 0.749 154 L CB -0.440 41.620 42.059 0.002 0.000 0.890 154 L HN 0.317 nan 8.230 nan 0.000 0.431 155 D N -0.267 120.028 120.400 -0.175 0.000 2.157 155 D HA -0.320 4.317 4.640 -0.004 0.000 0.191 155 D C 2.208 178.333 176.300 -0.291 0.000 1.004 155 D CA 1.873 55.708 54.000 -0.275 0.000 0.854 155 D CB -0.003 40.780 40.800 -0.028 0.000 0.936 155 D HN 0.117 nan 8.370 nan 0.000 0.446 156 K N -0.030 120.230 120.400 -0.234 0.000 2.057 156 K HA -0.153 4.164 4.320 -0.004 0.000 0.206 156 K C 2.124 178.638 176.600 -0.144 0.000 1.050 156 K CA 1.240 57.410 56.287 -0.194 0.000 0.935 156 K CB -0.027 32.375 32.500 -0.163 0.000 0.715 156 K HN 0.250 nan 8.250 nan 0.000 0.439 157 E N 0.593 120.708 120.200 -0.143 0.000 2.077 157 E HA -0.169 4.178 4.350 -0.004 0.000 0.193 157 E C 2.009 178.523 176.600 -0.143 0.000 0.989 157 E CA 1.048 57.374 56.400 -0.123 0.000 0.800 157 E CB -0.010 29.613 29.700 -0.127 0.000 0.746 157 E HN 0.313 nan 8.360 nan 0.000 0.452 158 L N 0.951 122.018 121.223 -0.259 0.000 2.291 158 L HA -0.103 4.234 4.340 -0.004 0.000 0.214 158 L C 2.508 179.344 176.870 -0.057 0.000 1.120 158 L CA 0.915 55.625 54.840 -0.217 0.000 0.799 158 L CB -0.437 41.250 42.059 -0.619 0.000 0.925 158 L HN 0.177 nan 8.230 nan 0.000 0.446 159 S N 0.014 115.652 115.700 -0.105 0.000 2.547 159 S HA -0.058 4.409 4.470 -0.004 0.000 0.235 159 S C 2.005 176.590 174.600 -0.025 0.000 0.980 159 S CA 0.618 58.788 58.200 -0.050 0.000 0.941 159 S CB -0.139 63.019 63.200 -0.070 0.000 0.763 159 S HN 0.339 nan 8.310 nan 0.000 0.532 160 A N 1.539 124.346 122.820 -0.022 0.000 2.019 160 A HA 0.070 4.388 4.320 -0.004 0.000 0.219 160 A C 1.563 179.141 177.584 -0.011 0.000 1.164 160 A CA 0.575 52.604 52.037 -0.014 0.000 0.644 160 A CB -0.366 18.627 19.000 -0.013 0.000 0.805 160 A HN 0.544 nan 8.150 nan 0.000 0.449 161 R N 0.327 120.831 120.500 0.006 0.000 2.204 161 R HA 0.530 4.868 4.340 -0.004 0.000 0.341 161 R C -0.886 175.379 176.300 -0.059 0.000 1.035 161 R CA 0.181 56.249 56.100 -0.052 0.000 0.887 161 R CB 0.472 30.698 30.300 -0.124 0.000 1.114 161 R HN 0.298 nan 8.270 nan 0.000 0.473 162 A N 6.039 128.822 122.820 -0.062 0.000 2.355 162 A HA 0.616 4.933 4.320 -0.004 0.000 0.324 162 A C -2.436 175.114 177.584 -0.058 0.000 1.117 162 A CA -1.845 50.168 52.037 -0.041 0.000 0.785 162 A CB 1.182 20.170 19.000 -0.021 0.000 1.254 162 A HN 0.571 nan 8.150 nan 0.000 0.453 163 P HA 0.103 nan 4.420 nan 0.000 0.268 163 P C -0.004 177.275 177.300 -0.035 0.000 1.205 163 P CA -0.067 63.007 63.100 -0.043 0.000 0.771 163 P CB 0.812 32.504 31.700 -0.014 0.000 0.858 164 K N 1.888 122.263 120.400 -0.043 0.000 2.186 164 K HA -0.018 4.299 4.320 -0.004 0.000 0.202 164 K C 1.845 178.429 176.600 -0.028 0.000 1.052 164 K CA 0.544 56.811 56.287 -0.034 0.000 0.965 164 K CB -0.688 31.790 32.500 -0.037 0.000 0.746 164 K HN 0.281 nan 8.250 nan 0.000 0.457 165 L N 2.369 123.573 121.223 -0.032 0.000 1.994 165 L HA -0.112 4.226 4.340 -0.004 0.000 0.208 165 L C -0.858 176.000 176.870 -0.021 0.000 1.071 165 L CA 1.675 56.496 54.840 -0.032 0.000 0.745 165 L CB -1.414 40.618 42.059 -0.045 0.000 0.892 165 L HN 0.045 nan 8.230 nan 0.000 0.431 166 P HA -0.199 nan 4.420 nan 0.000 0.222 166 P C 0.882 178.180 177.300 -0.003 0.000 1.159 166 P CA 1.632 64.731 63.100 -0.001 0.000 0.920 166 P CB -0.771 30.935 31.700 0.009 0.000 0.793 167 G N 0.000 108.797 108.800 -0.006 0.000 5.446 167 G HA2 0.000 3.958 3.960 -0.004 0.000 0.244 167 G HA3 0.000 3.958 3.960 -0.004 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