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 2nuj_1_A DATA FIRST_RESID 3 DATA SEQUENCE LPPYHTPLPA ETLRALSIPA PWTFGLADRV RFGELDAIGH VNHTAYLRWY DATA SEQUENCE ESFRLPFLKA RHVTDYGPTS PRLVLKQVHC TYLAEXGXGE DYVITGRVSN DATA SEQUENCE FRTTSFTXEF ACWRLGDAVE CTSEGSAVVV LLNRDGSGRY PIPEAGRASF DATA SEQUENCE VTEDGVLAA 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.741 176.870 -0.215 0.000 1.165 3 L CA 0.000 54.741 54.840 -0.165 0.000 0.813 3 L CB 0.000 41.947 42.059 -0.186 0.000 0.961 4 P HA 0.497 nan 4.420 nan 0.000 0.279 4 P C -2.755 174.316 177.300 -0.381 0.000 1.276 4 P CA -1.136 61.816 63.100 -0.247 0.000 0.801 4 P CB -0.154 31.427 31.700 -0.197 0.000 1.127 5 P HA 0.118 nan 4.420 nan 0.000 0.272 5 P C -0.745 176.360 177.300 -0.325 0.000 1.223 5 P CA 0.177 63.113 63.100 -0.273 0.000 0.784 5 P CB 0.225 31.853 31.700 -0.120 0.000 0.923 6 Y N -0.590 119.609 120.300 -0.169 0.000 2.374 6 Y HA 0.197 4.747 4.550 -0.001 0.000 0.322 6 Y C 1.605 177.402 175.900 -0.172 0.000 1.275 6 Y CA 0.109 58.030 58.100 -0.299 0.000 1.307 6 Y CB 0.149 38.277 38.460 -0.554 0.000 1.282 6 Y HN 0.516 nan 8.280 nan 0.000 0.509 7 H N -1.223 117.922 119.070 0.124 0.000 2.820 7 H HA -0.152 4.403 4.556 -0.001 0.000 0.295 7 H C -0.875 174.482 175.328 0.048 0.000 1.187 7 H CA 0.800 56.892 56.048 0.073 0.000 1.144 7 H CB -2.188 27.606 29.762 0.054 0.000 1.354 7 H HN 0.560 nan 8.280 nan 0.000 0.395 8 T N 1.048 115.671 114.554 0.115 0.000 2.928 8 T HA 0.345 4.695 4.350 -0.001 0.000 0.296 8 T C -2.560 172.127 174.700 -0.022 0.000 1.000 8 T CA -1.344 60.779 62.100 0.038 0.000 0.989 8 T CB 2.850 71.715 68.868 -0.005 0.000 1.005 8 T HN -0.179 nan 8.240 nan 0.000 0.442 9 P HA 0.133 nan 4.420 nan 0.000 0.261 9 P C -0.851 176.272 177.300 -0.296 0.000 1.183 9 P CA 0.016 62.909 63.100 -0.345 0.000 0.761 9 P CB 0.238 31.593 31.700 -0.575 0.000 0.785 10 L N 6.440 127.511 121.223 -0.253 0.000 2.280 10 L HA 0.449 4.789 4.340 -0.001 0.000 0.287 10 L C -1.853 174.933 176.870 -0.140 0.000 1.023 10 L CA -2.320 52.437 54.840 -0.138 0.000 0.819 10 L CB 1.699 43.727 42.059 -0.051 0.000 1.212 10 L HN 0.195 nan 8.230 nan 0.000 0.420 11 P HA 0.128 nan 4.420 nan 0.000 0.277 11 P C 0.420 177.722 177.300 0.003 0.000 1.271 11 P CA -0.391 62.672 63.100 -0.062 0.000 0.795 11 P CB 1.311 32.975 31.700 -0.060 0.000 1.101 12 A N 1.279 124.123 122.820 0.041 0.000 1.892 12 A HA -0.240 4.079 4.320 -0.001 0.000 0.218 12 A C 2.006 179.599 177.584 0.015 0.000 1.188 12 A CA 2.166 54.235 52.037 0.052 0.000 0.631 12 A CB -1.494 17.542 19.000 0.061 0.000 0.822 12 A HN 0.722 nan 8.150 nan 0.000 0.447 13 E N -0.349 119.851 120.200 0.001 0.000 2.153 13 E HA -0.176 4.174 4.350 -0.001 0.000 0.194 13 E C 1.727 178.312 176.600 -0.025 0.000 0.988 13 E CA 1.811 58.204 56.400 -0.012 0.000 0.811 13 E CB -1.244 28.448 29.700 -0.013 0.000 0.746 13 E HN 0.482 nan 8.360 nan 0.000 0.466 14 T N 2.295 116.830 114.554 -0.031 0.000 2.777 14 T HA -0.004 4.346 4.350 -0.001 0.000 0.266 14 T C 2.136 176.806 174.700 -0.050 0.000 1.040 14 T CA 1.189 63.263 62.100 -0.044 0.000 1.141 14 T CB -0.224 68.612 68.868 -0.054 0.000 0.868 14 T HN 0.103 nan 8.240 nan 0.000 0.444 15 L N 0.572 121.770 121.223 -0.041 0.000 2.012 15 L HA -0.135 4.205 4.340 -0.001 0.000 0.210 15 L C 2.983 179.797 176.870 -0.093 0.000 1.073 15 L CA 1.230 56.029 54.840 -0.069 0.000 0.748 15 L CB -0.572 41.471 42.059 -0.026 0.000 0.891 15 L HN 0.099 nan 8.230 nan 0.000 0.431 16 R N 0.371 120.837 120.500 -0.058 0.000 2.096 16 R HA -0.092 4.247 4.340 -0.001 0.000 0.235 16 R C 2.274 178.542 176.300 -0.055 0.000 1.127 16 R CA 1.455 57.522 56.100 -0.056 0.000 0.968 16 R CB -1.097 29.185 30.300 -0.031 0.000 0.861 16 R HN 0.372 nan 8.270 nan 0.000 0.440 17 A N 0.820 123.611 122.820 -0.048 0.000 2.019 17 A HA -0.048 4.272 4.320 -0.001 0.000 0.219 17 A C 2.056 179.610 177.584 -0.050 0.000 1.164 17 A CA 0.929 52.940 52.037 -0.043 0.000 0.644 17 A CB -0.357 18.619 19.000 -0.040 0.000 0.805 17 A HN 0.213 nan 8.150 nan 0.000 0.449 18 L N -0.605 120.577 121.223 -0.068 0.000 2.611 18 L HA 0.080 4.419 4.340 -0.001 0.000 0.229 18 L C 0.548 177.366 176.870 -0.086 0.000 1.137 18 L CA 0.376 55.173 54.840 -0.071 0.000 0.901 18 L CB -0.038 41.972 42.059 -0.082 0.000 1.098 18 L HN 0.319 nan 8.230 nan 0.000 0.456 19 S N 0.068 115.711 115.700 -0.094 0.000 3.586 19 S HA -0.152 4.318 4.470 -0.001 0.000 0.309 19 S C 0.206 174.674 174.600 -0.221 0.000 1.195 19 S CA 0.385 58.525 58.200 -0.101 0.000 0.895 19 S CB -1.848 61.327 63.200 -0.042 0.000 0.983 19 S HN 0.328 nan 8.310 nan 0.000 0.563 20 I N 3.048 123.420 120.570 -0.331 0.000 2.321 20 I HA 0.352 4.522 4.170 -0.001 0.000 0.291 20 I C -1.711 174.200 176.117 -0.343 0.000 0.998 20 I CA -2.179 58.721 61.300 -0.667 0.000 1.227 20 I CB 1.389 38.916 38.000 -0.788 0.000 1.368 20 I HN -0.028 nan 8.210 nan 0.000 0.466 21 P HA 0.261 nan 4.420 nan 0.000 0.280 21 P C -0.568 176.775 177.300 0.072 0.000 1.272 21 P CA -0.480 62.603 63.100 -0.029 0.000 0.819 21 P CB 0.935 32.654 31.700 0.032 0.000 1.122 22 A N 2.000 124.829 122.820 0.014 0.000 2.586 22 A HA 0.138 4.457 4.320 -0.001 0.000 0.231 22 A C -1.226 176.275 177.584 -0.138 0.000 1.055 22 A CA -0.385 51.623 52.037 -0.048 0.000 0.756 22 A CB -1.320 17.652 19.000 -0.046 0.000 0.988 22 A HN 0.497 nan 8.150 nan 0.000 0.509 23 P HA 0.060 nan 4.420 nan 0.000 0.257 23 P C -0.668 176.434 177.300 -0.330 0.000 1.325 23 P CA -0.006 62.860 63.100 -0.389 0.000 0.850 23 P CB -0.094 31.314 31.700 -0.488 0.000 1.324 24 W N 1.350 122.681 121.300 0.051 0.000 2.266 24 W HA 0.254 4.913 4.660 -0.001 0.000 0.317 24 W C 1.393 177.965 176.519 0.089 0.000 1.310 24 W CA 0.110 57.503 57.345 0.079 0.000 1.207 24 W CB 0.475 29.980 29.460 0.074 0.000 1.199 24 W HN -0.063 nan 8.180 nan 0.000 0.544 25 T N -1.021 113.775 114.554 0.403 0.000 3.016 25 T HA 0.217 4.566 4.350 -0.001 0.000 0.271 25 T C -0.658 174.277 174.700 0.392 0.000 0.968 25 T CA -0.080 62.206 62.100 0.310 0.000 0.891 25 T CB -0.099 68.923 68.868 0.257 0.000 1.149 25 T HN 0.143 nan 8.240 nan 0.000 0.524 26 F N 1.510 121.680 119.950 0.367 0.000 2.617 26 F HA 0.724 5.251 4.527 -0.001 0.000 0.325 26 F C -0.250 175.854 175.800 0.508 0.000 1.179 26 F CA -0.983 57.269 58.000 0.420 0.000 0.965 26 F CB 1.532 40.880 39.000 0.581 0.000 1.232 26 F HN 0.243 nan 8.300 nan 0.000 0.461 27 G N 5.391 114.518 108.800 0.545 0.000 2.574 27 G HA2 0.744 4.703 3.960 -0.001 0.000 0.299 27 G HA3 0.744 4.703 3.960 -0.001 0.000 0.299 27 G C -2.196 172.971 174.900 0.444 0.000 1.298 27 G CA -0.869 44.540 45.100 0.516 0.000 0.952 27 G HN 0.627 nan 8.290 nan 0.000 0.477 28 L N 0.512 122.018 121.223 0.472 0.000 2.464 28 L HA 0.670 5.009 4.340 -0.001 0.000 0.266 28 L C 0.127 177.117 176.870 0.200 0.000 0.965 28 L CA -0.949 54.085 54.840 0.324 0.000 0.833 28 L CB 2.276 44.590 42.059 0.425 0.000 1.296 28 L HN 0.726 nan 8.230 nan 0.000 0.405 29 A N 1.670 124.522 122.820 0.052 0.000 2.312 29 A HA 0.820 5.139 4.320 -0.001 0.000 0.328 29 A C -1.053 176.441 177.584 -0.149 0.000 1.158 29 A CA -0.180 51.804 52.037 -0.088 0.000 0.821 29 A CB 1.483 20.383 19.000 -0.167 0.000 1.170 29 A HN 0.714 nan 8.150 nan 0.000 0.490 30 D N -0.657 119.438 120.400 -0.508 0.000 2.768 30 D HA 0.456 5.095 4.640 -0.001 0.000 0.327 30 D C -1.163 174.548 176.300 -0.981 0.000 1.302 30 D CA -0.443 53.139 54.000 -0.696 0.000 0.897 30 D CB 1.370 41.781 40.800 -0.649 0.000 1.420 30 D HN 0.578 nan 8.370 nan 0.000 0.494 31 R N 0.717 120.784 120.500 -0.722 0.000 2.673 31 R HA 0.555 4.895 4.340 -0.001 0.000 0.281 31 R C -1.083 175.177 176.300 -0.067 0.000 0.991 31 R CA -0.683 55.197 56.100 -0.367 0.000 0.896 31 R CB 1.606 31.712 30.300 -0.323 0.000 1.201 31 R HN 0.215 nan 8.270 nan 0.000 0.457 32 V N 4.678 124.674 119.914 0.136 0.000 2.617 32 V HA 0.067 4.187 4.120 -0.001 0.000 0.304 32 V C 0.617 176.794 176.094 0.138 0.000 1.040 32 V CA 0.567 62.997 62.300 0.216 0.000 1.149 32 V CB 0.456 32.406 31.823 0.210 0.000 0.914 32 V HN 0.705 nan 8.190 nan 0.000 0.487 33 R N 2.943 123.538 120.500 0.159 0.000 2.536 33 R HA 0.308 4.647 4.340 -0.001 0.000 0.279 33 R C 0.816 177.202 176.300 0.143 0.000 1.001 33 R CA -0.679 55.503 56.100 0.137 0.000 1.027 33 R CB 0.744 31.120 30.300 0.127 0.000 1.096 33 R HN 0.664 nan 8.270 nan 0.000 0.502 34 F N 1.735 121.704 119.950 0.032 0.000 2.120 34 F HA -0.154 4.373 4.527 -0.000 0.000 0.300 34 F C 1.936 177.746 175.800 0.015 0.000 1.095 34 F CA 2.341 60.353 58.000 0.021 0.000 1.249 34 F CB -0.369 38.637 39.000 0.009 0.000 0.995 34 F HN 0.731 nan 8.300 nan 0.000 0.480 35 G N -0.745 108.079 108.800 0.038 0.000 2.498 35 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.219 35 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.219 35 G C 1.413 176.244 174.900 -0.115 0.000 1.119 35 G CA 0.701 45.775 45.100 -0.045 0.000 0.766 35 G HN 0.494 nan 8.290 nan 0.000 0.552 36 E N -0.503 119.645 120.200 -0.086 0.000 2.435 36 E HA 0.144 4.494 4.350 -0.001 0.000 0.195 36 E C 0.392 176.901 176.600 -0.152 0.000 1.029 36 E CA -0.351 55.989 56.400 -0.100 0.000 0.865 36 E CB 0.097 29.794 29.700 -0.006 0.000 0.833 36 E HN 0.361 nan 8.360 nan 0.000 0.510 37 L N 2.664 123.756 121.223 -0.219 0.000 2.380 37 L HA 0.102 4.442 4.340 -0.001 0.000 0.273 37 L C 0.434 177.165 176.870 -0.231 0.000 1.138 37 L CA -0.769 53.935 54.840 -0.225 0.000 0.832 37 L CB 0.241 42.124 42.059 -0.293 0.000 1.124 37 L HN 0.048 nan 8.230 nan 0.000 0.454 38 D N 2.254 122.560 120.400 -0.156 0.000 2.466 38 D HA 0.229 4.869 4.640 -0.001 0.000 0.262 38 D C 0.850 177.061 176.300 -0.148 0.000 1.177 38 D CA -0.420 53.501 54.000 -0.131 0.000 1.035 38 D CB 1.139 41.891 40.800 -0.080 0.000 1.105 38 D HN 0.477 nan 8.370 nan 0.000 0.551 39 A N -0.215 122.536 122.820 -0.116 0.000 2.225 39 A HA -0.030 4.289 4.320 -0.001 0.000 0.215 39 A C 1.837 179.347 177.584 -0.124 0.000 1.164 39 A CA 1.240 53.214 52.037 -0.105 0.000 0.710 39 A CB -1.130 17.826 19.000 -0.074 0.000 0.780 39 A HN 0.612 nan 8.150 nan 0.000 0.473 40 I N -5.975 114.491 120.570 -0.174 0.000 3.877 40 I HA 0.565 4.735 4.170 -0.001 0.000 0.332 40 I C 0.940 176.798 176.117 -0.432 0.000 1.525 40 I CA 0.324 61.468 61.300 -0.260 0.000 1.146 40 I CB -0.015 37.833 38.000 -0.254 0.000 1.137 40 I HN 0.222 nan 8.210 nan 0.000 0.424 41 G N 1.224 109.837 108.800 -0.313 0.000 2.157 41 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.248 41 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.248 41 G C -0.103 174.673 174.900 -0.208 0.000 0.979 41 G CA 0.266 45.213 45.100 -0.255 0.000 0.650 41 G HN 0.717 nan 8.290 nan 0.000 0.529 42 H N -0.925 118.123 119.070 -0.037 0.000 2.533 42 H HA 0.559 5.115 4.556 -0.001 0.000 0.343 42 H C 0.388 175.692 175.328 -0.040 0.000 1.160 42 H CA -1.146 54.892 56.048 -0.017 0.000 1.218 42 H CB 2.014 31.772 29.762 -0.005 0.000 1.566 42 H HN 0.101 nan 8.280 nan 0.000 0.522 43 V N 2.903 122.893 119.914 0.126 0.000 2.617 43 V HA -0.139 3.980 4.120 -0.001 0.000 0.304 43 V C 0.427 176.521 176.094 0.001 0.000 1.040 43 V CA 0.072 62.364 62.300 -0.013 0.000 1.149 43 V CB -0.624 31.137 31.823 -0.103 0.000 0.914 43 V HN 0.842 nan 8.190 nan 0.000 0.487 44 N N 4.029 122.669 118.700 -0.100 0.000 2.503 44 N HA 0.051 4.790 4.740 -0.001 0.000 0.267 44 N C 1.264 176.724 175.510 -0.082 0.000 1.214 44 N CA -0.141 52.861 53.050 -0.079 0.000 0.959 44 N CB 0.353 38.769 38.487 -0.118 0.000 1.142 44 N HN 0.782 nan 8.380 nan 0.000 0.455 45 H N 0.044 118.993 119.070 -0.201 0.000 2.456 45 H HA -0.112 4.443 4.556 -0.000 0.000 0.296 45 H C 0.945 176.253 175.328 -0.035 0.000 1.079 45 H CA 1.880 57.767 56.048 -0.267 0.000 1.322 45 H CB -0.793 28.569 29.762 -0.667 0.000 1.388 45 H HN 0.763 nan 8.280 nan 0.000 0.538 46 T N -2.409 111.747 114.554 -0.663 0.000 3.067 46 T HA 0.316 4.666 4.350 -0.001 0.000 0.261 46 T C 2.255 176.667 174.700 -0.480 0.000 1.110 46 T CA 0.598 62.359 62.100 -0.565 0.000 1.113 46 T CB -0.335 68.217 68.868 -0.527 0.000 0.917 46 T HN 0.434 nan 8.240 nan 0.000 0.499 47 A N 0.873 123.347 122.820 -0.577 0.000 1.902 47 A HA 0.027 4.347 4.320 -0.001 0.000 0.217 47 A C 2.023 178.651 177.584 -1.593 0.000 1.181 47 A CA 1.194 52.652 52.037 -0.965 0.000 0.623 47 A CB -1.231 17.182 19.000 -0.980 0.000 0.818 47 A HN 0.585 nan 8.150 nan 0.000 0.443 48 Y N -0.155 119.354 120.300 -1.317 0.000 2.151 48 Y HA -0.231 4.319 4.550 -0.000 0.000 0.284 48 Y C 2.287 177.480 175.900 -1.179 0.000 1.166 48 Y CA 1.217 58.546 58.100 -1.286 0.000 1.163 48 Y CB -0.354 37.666 38.460 -0.732 0.000 0.974 48 Y HN 0.160 nan 8.280 nan 0.000 0.511 49 L N -0.185 120.691 121.223 -0.579 0.000 2.017 49 L HA -0.191 4.148 4.340 -0.001 0.000 0.208 49 L C 2.384 179.066 176.870 -0.314 0.000 1.073 49 L CA 1.664 56.280 54.840 -0.373 0.000 0.745 49 L CB -1.215 40.716 42.059 -0.213 0.000 0.894 49 L HN 0.262 nan 8.230 nan 0.000 0.432 50 R N -1.110 119.188 120.500 -0.338 0.000 2.105 50 R HA -0.220 4.120 4.340 -0.001 0.000 0.239 50 R C 2.116 178.415 176.300 -0.001 0.000 1.135 50 R CA 1.283 57.286 56.100 -0.161 0.000 0.967 50 R CB -0.437 29.774 30.300 -0.148 0.000 0.861 50 R HN 0.418 nan 8.270 nan 0.000 0.442 51 W N 0.207 121.363 121.300 -0.240 0.000 2.358 51 W HA -0.137 4.523 4.660 -0.000 0.000 0.303 51 W C 2.101 178.608 176.519 -0.021 0.000 1.208 51 W CA 0.346 57.611 57.345 -0.134 0.000 1.274 51 W CB -1.313 27.988 29.460 -0.264 0.000 1.138 51 W HN 0.109 nan 8.180 nan 0.000 0.515 52 Y N 0.446 120.726 120.300 -0.033 0.000 2.242 52 Y HA -0.182 4.367 4.550 -0.001 0.000 0.291 52 Y C 2.438 178.148 175.900 -0.317 0.000 1.137 52 Y CA 1.110 58.917 58.100 -0.489 0.000 1.181 52 Y CB -1.503 36.312 38.460 -1.075 0.000 0.989 52 Y HN 0.158 nan 8.280 nan 0.000 0.527 53 E N -0.027 120.165 120.200 -0.013 0.000 2.038 53 E HA -0.192 4.158 4.350 -0.001 0.000 0.195 53 E C 2.257 178.952 176.600 0.158 0.000 1.000 53 E CA 1.718 58.155 56.400 0.062 0.000 0.803 53 E CB -0.090 29.625 29.700 0.024 0.000 0.750 53 E HN 0.316 nan 8.360 nan 0.000 0.448 54 S N 0.168 115.974 115.700 0.177 0.000 2.374 54 S HA -0.191 4.279 4.470 -0.001 0.000 0.227 54 S C 1.515 176.268 174.600 0.255 0.000 1.037 54 S CA 1.342 59.656 58.200 0.190 0.000 1.024 54 S CB -0.533 62.795 63.200 0.214 0.000 0.861 54 S HN 0.421 nan 8.310 nan 0.000 0.456 55 F N 2.539 122.611 119.950 0.203 0.000 2.126 55 F HA -0.110 4.417 4.527 -0.000 0.000 0.299 55 F C 2.250 178.214 175.800 0.273 0.000 1.096 55 F CA 1.390 59.549 58.000 0.265 0.000 1.255 55 F CB -0.214 38.980 39.000 0.323 0.000 0.997 55 F HN 0.020 nan 8.300 nan 0.000 0.479 56 R N 0.131 120.925 120.500 0.490 0.000 2.120 56 R HA -0.152 4.188 4.340 -0.001 0.000 0.234 56 R C 2.215 178.713 176.300 0.330 0.000 1.123 56 R CA 1.584 57.963 56.100 0.465 0.000 0.975 56 R CB -0.541 30.029 30.300 0.450 0.000 0.866 56 R HN 0.394 nan 8.270 nan 0.000 0.446 57 L N 0.708 122.064 121.223 0.223 0.000 1.988 57 L HA -0.111 4.229 4.340 -0.001 0.000 0.207 57 L C -0.599 176.391 176.870 0.201 0.000 1.071 57 L CA 1.251 56.207 54.840 0.193 0.000 0.744 57 L CB -1.449 40.604 42.059 -0.010 0.000 0.893 57 L HN 0.138 nan 8.230 nan 0.000 0.433 58 P HA -0.231 nan 4.420 nan 0.000 0.217 58 P C 1.695 179.010 177.300 0.025 0.000 1.150 58 P CA 1.481 64.634 63.100 0.089 0.000 0.832 58 P CB -0.158 31.596 31.700 0.091 0.000 0.787 59 F N 1.000 120.754 119.950 -0.326 0.000 2.095 59 F HA -0.154 4.372 4.527 -0.000 0.000 0.298 59 F C 2.102 177.769 175.800 -0.222 0.000 1.104 59 F CA 1.519 59.158 58.000 -0.601 0.000 1.232 59 F CB -0.853 37.700 39.000 -0.746 0.000 0.987 59 F HN -0.291 nan 8.300 nan 0.000 0.475 60 L N -0.051 121.209 121.223 0.061 0.000 2.313 60 L HA -0.124 4.216 4.340 -0.001 0.000 0.214 60 L C 2.448 179.247 176.870 -0.119 0.000 1.119 60 L CA 0.963 55.812 54.840 0.016 0.000 0.809 60 L CB -0.600 41.601 42.059 0.237 0.000 0.933 60 L HN 0.137 nan 8.230 nan 0.000 0.449 61 K N 0.665 121.041 120.400 -0.040 0.000 2.031 61 K HA -0.111 4.209 4.320 -0.001 0.000 0.205 61 K C 2.214 178.673 176.600 -0.234 0.000 1.049 61 K CA 1.134 57.378 56.287 -0.073 0.000 0.939 61 K CB -0.042 32.540 32.500 0.136 0.000 0.717 61 K HN 0.217 nan 8.250 nan 0.000 0.438 62 A N 1.529 124.206 122.820 -0.239 0.000 1.940 62 A HA -0.136 4.183 4.320 -0.001 0.000 0.219 62 A C 1.848 179.045 177.584 -0.646 0.000 1.176 62 A CA 1.253 53.096 52.037 -0.323 0.000 0.631 62 A CB -0.323 18.637 19.000 -0.066 0.000 0.814 62 A HN 0.217 nan 8.150 nan 0.000 0.446 63 R N -1.472 118.638 120.500 -0.650 0.000 2.310 63 R HA 0.113 4.453 4.340 -0.001 0.000 0.202 63 R C -0.395 175.628 176.300 -0.462 0.000 0.933 63 R CA 0.604 56.353 56.100 -0.585 0.000 1.054 63 R CB -0.639 29.345 30.300 -0.527 0.000 0.985 63 R HN 0.832 nan 8.270 nan 0.000 0.489 64 H N -2.968 115.965 119.070 -0.230 0.000 3.022 64 H HA -0.113 4.443 4.556 -0.001 0.000 0.258 64 H C 1.033 176.245 175.328 -0.194 0.000 1.212 64 H CA 0.412 56.344 56.048 -0.194 0.000 1.126 64 H CB -1.899 27.745 29.762 -0.197 0.000 1.267 64 H HN -0.046 nan 8.280 nan 0.000 0.345 65 V N -1.014 118.819 119.914 -0.136 0.000 2.535 65 V HA 0.003 4.123 4.120 -0.001 0.000 0.246 65 V C 1.356 177.396 176.094 -0.090 0.000 1.045 65 V CA 2.011 64.261 62.300 -0.084 0.000 1.058 65 V CB 0.830 32.635 31.823 -0.030 0.000 0.689 65 V HN 0.577 nan 8.190 nan 0.000 0.461 66 T N -0.439 113.992 114.554 -0.206 0.000 2.942 66 T HA 0.337 4.687 4.350 -0.001 0.000 0.327 66 T C -0.734 173.719 174.700 -0.412 0.000 1.360 66 T CA -0.037 61.845 62.100 -0.363 0.000 1.055 66 T CB 1.823 70.320 68.868 -0.619 0.000 1.261 66 T HN 0.427 nan 8.240 nan 0.000 0.485 67 D N 1.582 121.810 120.400 -0.288 0.000 2.398 67 D HA 0.122 4.762 4.640 -0.001 0.000 0.210 67 D C 0.285 176.583 176.300 -0.002 0.000 1.094 67 D CA -0.090 53.840 54.000 -0.117 0.000 0.839 67 D CB -0.455 40.338 40.800 -0.012 0.000 0.963 67 D HN 0.662 nan 8.370 nan 0.000 0.506 68 Y N -0.781 119.520 120.300 0.001 0.000 4.409 68 Y HA -0.164 4.386 4.550 -0.001 0.000 0.228 68 Y C 1.324 177.225 175.900 0.002 0.000 1.108 68 Y CA 0.215 58.315 58.100 0.000 0.000 1.955 68 Y CB -1.956 36.508 38.460 0.007 0.000 1.615 68 Y HN 0.266 nan 8.280 nan 0.000 0.665 69 G N 0.432 109.281 108.800 0.082 0.000 2.651 69 G HA2 0.345 4.304 3.960 -0.001 0.000 0.260 69 G HA3 0.345 4.304 3.960 -0.001 0.000 0.260 69 G C -0.796 174.132 174.900 0.047 0.000 1.216 69 G CA -0.360 44.777 45.100 0.062 0.000 0.913 69 G HN 0.082 nan 8.290 nan 0.000 0.535 70 P HA -0.154 nan 4.420 nan 0.000 0.218 70 P C 1.860 179.176 177.300 0.027 0.000 1.146 70 P CA 2.118 65.238 63.100 0.033 0.000 0.813 70 P CB -0.058 31.660 31.700 0.030 0.000 0.778 71 T N -3.336 111.234 114.554 0.027 0.000 3.014 71 T HA 0.012 4.362 4.350 -0.001 0.000 0.263 71 T C 1.159 175.869 174.700 0.017 0.000 1.078 71 T CA 0.377 62.498 62.100 0.034 0.000 1.135 71 T CB -0.893 68.002 68.868 0.046 0.000 0.895 71 T HN 0.233 nan 8.240 nan 0.000 0.480 72 S N 3.096 118.781 115.700 -0.025 0.000 2.580 72 S HA 0.327 4.797 4.470 -0.001 0.000 0.266 72 S C -2.405 172.046 174.600 -0.249 0.000 1.354 72 S CA -1.211 56.916 58.200 -0.121 0.000 1.008 72 S CB -0.015 63.100 63.200 -0.141 0.000 0.898 72 S HN 0.357 nan 8.310 nan 0.000 0.555 73 P HA 0.180 nan 4.420 nan 0.000 0.272 73 P C -0.605 176.528 177.300 -0.279 0.000 1.223 73 P CA -0.438 62.254 63.100 -0.681 0.000 0.784 73 P CB 0.413 31.399 31.700 -1.190 0.000 0.923 74 R N 2.621 123.024 120.500 -0.161 0.000 2.298 74 R HA 0.320 4.660 4.340 -0.001 0.000 0.310 74 R C -0.423 175.860 176.300 -0.028 0.000 1.068 74 R CA -0.355 55.713 56.100 -0.053 0.000 0.957 74 R CB -0.226 30.066 30.300 -0.014 0.000 1.003 74 R HN 0.443 nan 8.270 nan 0.000 0.454 75 L N 5.302 126.539 121.223 0.022 0.000 2.264 75 L HA 0.417 4.756 4.340 -0.001 0.000 0.289 75 L C -0.747 176.149 176.870 0.043 0.000 1.044 75 L CA -0.993 53.878 54.840 0.052 0.000 0.807 75 L CB 1.658 43.790 42.059 0.122 0.000 1.192 75 L HN 0.396 nan 8.230 nan 0.000 0.425 76 V N 4.530 124.454 119.914 0.017 0.000 2.444 76 V HA 0.298 4.418 4.120 -0.001 0.000 0.294 76 V C -0.143 175.948 176.094 -0.004 0.000 1.022 76 V CA -0.594 61.713 62.300 0.012 0.000 0.850 76 V CB 2.202 34.031 31.823 0.009 0.000 0.992 76 V HN 0.464 nan 8.190 nan 0.000 0.426 77 L N 6.221 127.451 121.223 0.012 0.000 2.319 77 L HA 0.442 4.782 4.340 -0.001 0.000 0.280 77 L C 1.053 177.927 176.870 0.006 0.000 1.099 77 L CA 0.649 55.495 54.840 0.010 0.000 0.828 77 L CB 0.678 42.754 42.059 0.028 0.000 1.150 77 L HN 0.495 nan 8.230 nan 0.000 0.442 78 K N 3.189 123.588 120.400 -0.001 0.000 2.365 78 K HA 0.228 4.548 4.320 -0.001 0.000 0.195 78 K C -0.095 176.514 176.600 0.016 0.000 1.079 78 K CA 0.365 56.655 56.287 0.004 0.000 0.979 78 K CB 0.424 32.921 32.500 -0.005 0.000 0.929 78 K HN 0.724 nan 8.250 nan 0.000 0.523 79 Q N 0.258 120.074 119.800 0.026 0.000 2.479 79 Q HA 0.342 4.681 4.340 -0.001 0.000 0.276 79 Q C -1.820 174.220 176.000 0.067 0.000 0.989 79 Q CA -0.582 55.247 55.803 0.043 0.000 0.864 79 Q CB 2.180 30.942 28.738 0.039 0.000 1.444 79 Q HN -0.070 nan 8.270 nan 0.000 0.388 80 V N -0.544 119.418 119.914 0.080 0.000 3.078 80 V HA 0.764 4.884 4.120 -0.001 0.000 0.311 80 V C -1.190 174.992 176.094 0.147 0.000 1.138 80 V CA -0.650 61.714 62.300 0.106 0.000 1.007 80 V CB 1.990 33.854 31.823 0.068 0.000 1.045 80 V HN 0.928 nan 8.190 nan 0.000 0.432 81 H N 1.555 120.653 119.070 0.047 0.000 2.895 81 H HA 0.804 5.360 4.556 -0.000 0.000 0.373 81 H C -1.836 173.497 175.328 0.009 0.000 1.174 81 H CA -0.558 55.504 56.048 0.023 0.000 1.144 81 H CB 1.928 31.693 29.762 0.006 0.000 1.793 81 H HN 1.049 nan 8.280 nan 0.000 0.551 82 C N 3.366 122.391 119.300 -0.458 0.000 2.782 82 C HA 0.575 5.035 4.460 -0.001 0.000 0.328 82 C C -0.452 174.114 174.990 -0.706 0.000 1.145 82 C CA 0.184 58.826 59.018 -0.628 0.000 1.358 82 C CB 1.033 28.551 27.740 -0.370 0.000 1.841 82 C HN 1.033 nan 8.230 nan 0.000 0.477 83 T N 1.756 115.825 114.554 -0.809 0.000 2.912 83 T HA 0.736 5.086 4.350 -0.001 0.000 0.288 83 T C -1.405 172.701 174.700 -0.990 0.000 1.030 83 T CA -0.397 61.314 62.100 -0.649 0.000 1.020 83 T CB 1.348 70.067 68.868 -0.249 0.000 1.056 83 T HN 0.592 nan 8.240 nan 0.000 0.480 84 Y N 1.743 121.905 120.300 -0.231 0.000 2.426 84 Y HA 0.479 5.028 4.550 -0.001 0.000 0.325 84 Y C 0.681 176.458 175.900 -0.205 0.000 0.989 84 Y CA -1.177 56.735 58.100 -0.313 0.000 1.284 84 Y CB 1.151 39.427 38.460 -0.307 0.000 1.104 84 Y HN 0.503 nan 8.280 nan 0.000 0.481 85 L N 1.581 122.731 121.223 -0.122 0.000 2.425 85 L HA 0.566 4.906 4.340 -0.001 0.000 0.215 85 L C 0.746 177.583 176.870 -0.055 0.000 1.065 85 L CA 0.169 54.959 54.840 -0.085 0.000 0.842 85 L CB 0.371 42.362 42.059 -0.113 0.000 1.033 85 L HN 0.604 nan 8.230 nan 0.000 0.474 86 A N -0.121 122.670 122.820 -0.049 0.000 2.547 86 A HA 0.520 4.840 4.320 -0.001 0.000 0.297 86 A C -0.802 176.775 177.584 -0.013 0.000 1.056 86 A CA -0.624 51.395 52.037 -0.030 0.000 0.688 86 A CB 1.155 20.150 19.000 -0.009 0.000 1.282 86 A HN 0.070 nan 8.150 nan 0.000 0.400 92 E N 1.567 121.836 120.200 0.114 0.000 2.360 92 E HA 0.244 4.594 4.350 -0.001 0.000 0.269 92 E C -0.631 176.049 176.600 0.133 0.000 1.022 92 E CA -0.114 56.363 56.400 0.129 0.000 0.887 92 E CB 1.008 30.802 29.700 0.157 0.000 0.990 92 E HN 0.176 nan 8.360 nan 0.000 0.426 93 D N 1.845 122.305 120.400 0.100 0.000 2.264 93 D HA 0.228 4.868 4.640 -0.001 0.000 0.249 93 D C -0.590 175.775 176.300 0.107 0.000 1.070 93 D CA 0.204 54.230 54.000 0.045 0.000 0.912 93 D CB 0.848 41.684 40.800 0.060 0.000 1.193 93 D HN 0.332 nan 8.370 nan 0.000 0.427 94 Y N -2.327 117.958 120.300 -0.025 0.000 2.625 94 Y HA 0.607 5.157 4.550 -0.000 0.000 0.338 94 Y C -1.487 174.414 175.900 0.002 0.000 1.123 94 Y CA -1.237 56.851 58.100 -0.019 0.000 1.046 94 Y CB 0.857 39.245 38.460 -0.119 0.000 1.299 94 Y HN 0.044 nan 8.280 nan 0.000 0.464 95 V N 3.851 123.932 119.914 0.279 0.000 2.487 95 V HA 0.382 4.501 4.120 -0.001 0.000 0.298 95 V C -0.477 175.850 176.094 0.388 0.000 1.028 95 V CA -0.783 61.668 62.300 0.251 0.000 0.860 95 V CB 1.563 33.494 31.823 0.180 0.000 0.991 95 V HN 0.578 nan 8.190 nan 0.000 0.427 96 I N 4.579 125.378 120.570 0.381 0.000 2.371 96 I HA 0.373 4.543 4.170 -0.001 0.000 0.290 96 I C 0.677 176.901 176.117 0.177 0.000 1.028 96 I CA 0.181 61.674 61.300 0.322 0.000 1.345 96 I CB 1.412 39.671 38.000 0.432 0.000 1.407 96 I HN 0.761 nan 8.210 nan 0.000 0.501 97 T N 2.354 116.828 114.554 -0.135 0.000 2.888 97 T HA 0.872 5.222 4.350 -0.001 0.000 0.284 97 T C -0.049 174.177 174.700 -0.790 0.000 1.017 97 T CA -0.816 61.081 62.100 -0.339 0.000 1.022 97 T CB 2.319 70.865 68.868 -0.537 0.000 1.013 97 T HN 0.849 nan 8.240 nan 0.000 0.465 98 G N 1.390 109.792 108.800 -0.664 0.000 2.718 98 G HA2 0.745 4.704 3.960 -0.001 0.000 0.295 98 G HA3 0.745 4.704 3.960 -0.001 0.000 0.295 98 G C -1.422 173.310 174.900 -0.279 0.000 1.421 98 G CA -1.343 43.273 45.100 -0.808 0.000 0.902 98 G HN 1.021 nan 8.290 nan 0.000 0.501 99 R N -0.683 119.579 120.500 -0.397 0.000 2.710 99 R HA 0.683 5.023 4.340 -0.001 0.000 0.270 99 R C -1.751 174.373 176.300 -0.293 0.000 1.021 99 R CA -0.853 55.133 56.100 -0.190 0.000 0.889 99 R CB 1.477 31.752 30.300 -0.041 0.000 1.243 99 R HN 0.372 nan 8.270 nan 0.000 0.464 100 V N 2.261 122.095 119.914 -0.132 0.000 2.530 100 V HA 0.114 4.234 4.120 -0.001 0.000 0.282 100 V C 1.116 177.121 176.094 -0.147 0.000 1.048 100 V CA 0.544 62.691 62.300 -0.255 0.000 0.997 100 V CB 1.458 32.819 31.823 -0.772 0.000 0.987 100 V HN 1.029 nan 8.190 nan 0.000 0.477 101 S N 3.153 118.793 115.700 -0.100 0.000 2.506 101 S HA 0.192 4.662 4.470 -0.001 0.000 0.219 101 S C 0.415 175.016 174.600 0.001 0.000 1.031 101 S CA -0.153 58.013 58.200 -0.058 0.000 0.911 101 S CB 0.020 63.174 63.200 -0.076 0.000 0.812 101 S HN 0.890 nan 8.310 nan 0.000 0.497 102 N N 0.118 118.846 118.700 0.047 0.000 2.859 102 N HA 0.492 5.231 4.740 -0.001 0.000 0.250 102 N C -1.581 174.062 175.510 0.222 0.000 1.341 102 N CA -0.806 52.288 53.050 0.073 0.000 0.881 102 N CB 1.414 39.895 38.487 -0.009 0.000 1.516 102 N HN 0.319 nan 8.380 nan 0.000 0.503 103 F N -1.678 118.330 119.950 0.096 0.000 2.654 103 F HA 0.689 5.215 4.527 -0.000 0.000 0.308 103 F C -0.479 175.422 175.800 0.168 0.000 1.108 103 F CA -0.865 57.253 58.000 0.197 0.000 0.957 103 F CB 1.555 40.741 39.000 0.311 0.000 1.309 103 F HN 0.502 nan 8.300 nan 0.000 0.446 104 R N 0.406 121.091 120.500 0.308 0.000 2.624 104 R HA 0.506 4.846 4.340 -0.001 0.000 0.104 104 R C 0.462 176.946 176.300 0.307 0.000 1.178 104 R CA 0.020 56.222 56.100 0.170 0.000 0.986 104 R CB 0.074 30.434 30.300 0.099 0.000 0.855 104 R HN 0.806 nan 8.270 nan 0.000 0.386 105 T N 0.209 114.893 114.554 0.217 0.000 3.021 105 T HA -0.032 4.317 4.350 -0.001 0.000 0.245 105 T C 1.238 176.070 174.700 0.219 0.000 1.028 105 T CA 1.437 63.656 62.100 0.198 0.000 1.139 105 T CB 0.170 69.109 68.868 0.118 0.000 0.884 105 T HN 0.655 nan 8.240 nan 0.000 0.457 106 T N -0.147 114.534 114.554 0.211 0.000 3.170 106 T HA 0.445 4.794 4.350 -0.001 0.000 0.288 106 T C 0.190 175.027 174.700 0.230 0.000 0.992 106 T CA -0.180 62.053 62.100 0.222 0.000 0.909 106 T CB 0.074 69.037 68.868 0.159 0.000 1.133 106 T HN 0.321 nan 8.240 nan 0.000 0.530 107 S N 0.772 116.632 115.700 0.268 0.000 2.588 107 S HA 0.859 5.329 4.470 -0.001 0.000 0.269 107 S C -1.387 173.402 174.600 0.315 0.000 1.157 107 S CA -1.076 57.210 58.200 0.142 0.000 0.824 107 S CB 1.600 64.825 63.200 0.041 0.000 1.126 107 S HN 0.729 nan 8.310 nan 0.000 0.464 108 F N -1.590 118.458 119.950 0.164 0.000 2.693 108 F HA 0.834 5.360 4.527 -0.001 0.000 0.309 108 F C -0.353 175.486 175.800 0.064 0.000 1.129 108 F CA -0.474 57.606 58.000 0.133 0.000 0.948 108 F CB 0.960 40.027 39.000 0.112 0.000 1.315 108 F HN 0.894 nan 8.300 nan 0.000 0.447 112 F N 0.478 120.292 119.950 -0.227 0.000 2.613 112 F HA 0.867 5.393 4.527 -0.001 0.000 0.314 112 F C -0.197 175.183 175.800 -0.700 0.000 1.075 112 F CA -0.680 56.903 58.000 -0.694 0.000 0.945 112 F CB 2.206 40.333 39.000 -1.455 0.000 1.310 112 F HN 0.525 nan 8.300 nan 0.000 0.467 113 A N 0.310 122.728 122.820 -0.669 0.000 2.556 113 A HA 0.691 5.010 4.320 -0.001 0.000 0.294 113 A C -1.857 175.543 177.584 -0.307 0.000 1.091 113 A CA -0.776 50.941 52.037 -0.532 0.000 0.704 113 A CB 1.452 20.002 19.000 -0.749 0.000 1.300 113 A HN 0.935 nan 8.150 nan 0.000 0.406 114 C N 1.245 120.397 119.300 -0.248 0.000 2.298 114 C HA 0.803 5.263 4.460 -0.001 0.000 0.323 114 C C -1.459 173.310 174.990 -0.367 0.000 1.284 114 C CA -0.618 58.363 59.018 -0.061 0.000 1.577 114 C CB -0.858 26.994 27.740 0.187 0.000 2.249 114 C HN 0.643 nan 8.230 nan 0.000 0.497 115 W N 5.841 127.186 121.300 0.075 0.000 2.318 115 W HA 0.494 5.153 4.660 -0.001 0.000 0.315 115 W C 0.451 177.039 176.519 0.116 0.000 1.033 115 W CA -0.549 56.834 57.345 0.063 0.000 1.275 115 W CB 0.569 30.035 29.460 0.009 0.000 1.250 115 W HN 0.615 nan 8.180 nan 0.000 0.421 116 R N 3.803 124.466 120.500 0.273 0.000 2.347 116 R HA 0.377 4.717 4.340 -0.001 0.000 0.304 116 R C -0.414 176.014 176.300 0.214 0.000 1.072 116 R CA -0.195 56.044 56.100 0.232 0.000 0.980 116 R CB 0.421 30.823 30.300 0.171 0.000 0.986 116 R HN 0.583 nan 8.270 nan 0.000 0.448 117 L N 4.019 125.345 121.223 0.171 0.000 2.379 117 L HA 0.670 5.009 4.340 -0.001 0.000 0.269 117 L C 0.813 177.739 176.870 0.093 0.000 1.084 117 L CA -0.140 54.770 54.840 0.115 0.000 0.802 117 L CB 1.690 43.789 42.059 0.068 0.000 1.175 117 L HN 1.008 nan 8.230 nan 0.000 0.448 118 G N 0.888 109.732 108.800 0.073 0.000 2.333 118 G HA2 0.011 3.971 3.960 -0.001 0.000 0.288 118 G HA3 0.011 3.971 3.960 -0.001 0.000 0.288 118 G C -0.531 174.401 174.900 0.054 0.000 1.286 118 G CA -0.428 44.711 45.100 0.065 0.000 0.865 118 G HN 0.452 nan 8.290 nan 0.000 0.506 119 D N 0.235 120.665 120.400 0.049 0.000 2.149 119 D HA 0.198 4.838 4.640 -0.001 0.000 0.198 119 D C 1.401 177.729 176.300 0.046 0.000 0.990 119 D CA 2.104 56.129 54.000 0.041 0.000 0.839 119 D CB -0.055 40.768 40.800 0.038 0.000 0.948 119 D HN 0.799 nan 8.370 nan 0.000 0.460 120 A N -0.175 122.680 122.820 0.059 0.000 2.413 120 A HA 0.570 4.890 4.320 -0.001 0.000 0.307 120 A C -0.604 177.039 177.584 0.100 0.000 1.087 120 A CA -0.647 51.432 52.037 0.070 0.000 0.750 120 A CB 1.869 20.911 19.000 0.070 0.000 1.296 120 A HN -0.091 nan 8.150 nan 0.000 0.423 121 V N 1.368 121.354 119.914 0.120 0.000 2.509 121 V HA 0.544 4.663 4.120 -0.001 0.000 0.284 121 V C 0.165 176.419 176.094 0.266 0.000 1.047 121 V CA -0.168 62.245 62.300 0.188 0.000 0.952 121 V CB 1.201 33.117 31.823 0.155 0.000 0.988 121 V HN 0.968 nan 8.190 nan 0.000 0.469 122 E N 2.914 123.298 120.200 0.308 0.000 2.290 122 E HA 0.324 4.673 4.350 -0.001 0.000 0.274 122 E C -1.330 175.343 176.600 0.123 0.000 0.889 122 E CA -0.671 55.864 56.400 0.225 0.000 0.760 122 E CB 1.833 31.609 29.700 0.126 0.000 1.206 122 E HN 0.763 nan 8.360 nan 0.000 0.419 123 C N 4.514 123.737 119.300 -0.128 0.000 2.555 123 C HA 0.257 4.716 4.460 -0.001 0.000 0.385 123 C C 1.700 176.522 174.990 -0.281 0.000 1.296 123 C CA 0.476 59.129 59.018 -0.609 0.000 1.757 123 C CB -0.847 26.344 27.740 -0.915 0.000 2.445 123 C HN 0.833 nan 8.230 nan 0.000 0.571 124 T N 1.578 116.009 114.554 -0.206 0.000 3.037 124 T HA 0.226 4.575 4.350 -0.001 0.000 0.251 124 T C 0.508 175.116 174.700 -0.153 0.000 1.079 124 T CA 0.518 62.573 62.100 -0.075 0.000 1.067 124 T CB 0.005 68.930 68.868 0.095 0.000 0.948 124 T HN 0.811 nan 8.240 nan 0.000 0.496 125 S N -0.434 115.136 115.700 -0.217 0.000 2.565 125 S HA 0.462 4.932 4.470 -0.001 0.000 0.274 125 S C -2.289 172.177 174.600 -0.223 0.000 1.144 125 S CA -0.809 57.215 58.200 -0.293 0.000 0.849 125 S CB 1.860 64.830 63.200 -0.384 0.000 1.103 125 S HN 0.390 nan 8.310 nan 0.000 0.455 126 E N 0.686 120.740 120.200 -0.242 0.000 2.299 126 E HA 0.728 5.078 4.350 -0.001 0.000 0.265 126 E C -0.138 176.283 176.600 -0.300 0.000 0.911 126 E CA -1.126 55.156 56.400 -0.197 0.000 0.789 126 E CB 2.135 31.784 29.700 -0.084 0.000 1.246 126 E HN 0.813 nan 8.360 nan 0.000 0.427 127 G N 0.088 108.686 108.800 -0.337 0.000 2.663 127 G HA2 0.607 4.566 3.960 -0.001 0.000 0.299 127 G HA3 0.607 4.566 3.960 -0.001 0.000 0.299 127 G C -1.295 173.593 174.900 -0.020 0.000 1.372 127 G CA -0.450 44.401 45.100 -0.414 0.000 0.781 127 G HN 0.515 nan 8.290 nan 0.000 0.491 128 S N -1.923 113.872 115.700 0.159 0.000 2.596 128 S HA 0.922 5.392 4.470 -0.001 0.000 0.270 128 S C -0.754 174.037 174.600 0.317 0.000 1.155 128 S CA -0.013 58.379 58.200 0.321 0.000 0.827 128 S CB 1.663 65.076 63.200 0.356 0.000 1.130 128 S HN 2.420 nan 8.310 nan 0.000 0.467 129 A N 0.752 123.763 122.820 0.318 0.000 2.549 129 A HA 0.785 5.105 4.320 -0.001 0.000 0.297 129 A C -1.414 176.251 177.584 0.136 0.000 1.061 129 A CA -0.766 51.412 52.037 0.235 0.000 0.690 129 A CB 1.693 20.886 19.000 0.321 0.000 1.287 129 A HN 1.256 nan 8.150 nan 0.000 0.402 130 V N 1.722 121.672 119.914 0.061 0.000 2.417 130 V HA 0.582 4.701 4.120 -0.001 0.000 0.291 130 V C -0.474 175.562 176.094 -0.096 0.000 1.024 130 V CA -0.459 61.830 62.300 -0.019 0.000 0.861 130 V CB 1.384 33.202 31.823 -0.008 0.000 0.985 130 V HN 0.702 nan 8.190 nan 0.000 0.436 131 V N 5.572 125.307 119.914 -0.298 0.000 2.604 131 V HA 0.665 4.784 4.120 -0.001 0.000 0.305 131 V C -0.202 175.615 176.094 -0.461 0.000 1.043 131 V CA -0.650 61.414 62.300 -0.393 0.000 0.888 131 V CB 2.145 33.628 31.823 -0.566 0.000 0.995 131 V HN 0.760 nan 8.190 nan 0.000 0.429 132 V N 3.312 123.100 119.914 -0.209 0.000 2.919 132 V HA 0.753 4.873 4.120 -0.001 0.000 0.316 132 V C -0.841 175.241 176.094 -0.019 0.000 1.077 132 V CA -0.853 61.389 62.300 -0.096 0.000 0.977 132 V CB 2.059 33.868 31.823 -0.024 0.000 1.039 132 V HN 0.666 nan 8.190 nan 0.000 0.441 133 L N 3.643 124.908 121.223 0.069 0.000 2.333 133 L HA 0.651 4.990 4.340 -0.001 0.000 0.280 133 L C -0.728 176.216 176.870 0.123 0.000 1.004 133 L CA -0.426 54.476 54.840 0.103 0.000 0.820 133 L CB 1.695 43.887 42.059 0.222 0.000 1.247 133 L HN 0.537 nan 8.230 nan 0.000 0.416 134 L N 2.435 123.696 121.223 0.063 0.000 2.354 134 L HA 0.499 4.839 4.340 -0.001 0.000 0.269 134 L C -0.313 176.608 176.870 0.084 0.000 1.005 134 L CA -1.060 53.834 54.840 0.091 0.000 0.819 134 L CB 1.922 44.013 42.059 0.053 0.000 1.311 134 L HN 0.537 nan 8.230 nan 0.000 0.423 135 N N 1.453 120.253 118.700 0.167 0.000 2.454 135 N HA -0.006 4.734 4.740 -0.001 0.000 0.260 135 N C 0.786 176.342 175.510 0.076 0.000 1.218 135 N CA 0.092 53.250 53.050 0.180 0.000 0.904 135 N CB 1.000 39.592 38.487 0.174 0.000 1.065 135 N HN 0.534 nan 8.380 nan 0.000 0.462 136 R N 1.536 122.064 120.500 0.046 0.000 2.152 136 R HA -0.142 4.198 4.340 -0.001 0.000 0.232 136 R C 0.484 176.806 176.300 0.035 0.000 1.117 136 R CA 1.440 57.553 56.100 0.022 0.000 0.981 136 R CB 0.033 30.338 30.300 0.009 0.000 0.870 136 R HN 0.619 nan 8.270 nan 0.000 0.451 137 D N -1.280 119.149 120.400 0.048 0.000 2.324 137 D HA 0.067 4.706 4.640 -0.001 0.000 0.235 137 D C 0.992 177.315 176.300 0.039 0.000 1.095 137 D CA 0.716 54.741 54.000 0.041 0.000 0.871 137 D CB 0.084 40.910 40.800 0.043 0.000 0.906 137 D HN 0.364 nan 8.370 nan 0.000 0.522 138 G N 0.163 108.988 108.800 0.041 0.000 2.184 138 G HA2 -0.365 3.594 3.960 -0.001 0.000 0.264 138 G HA3 -0.365 3.594 3.960 -0.001 0.000 0.264 138 G C 1.104 176.028 174.900 0.040 0.000 0.975 138 G CA 0.796 45.919 45.100 0.037 0.000 0.642 138 G HN 0.700 nan 8.290 nan 0.000 0.536 139 S N -0.713 115.015 115.700 0.047 0.000 2.524 139 S HA 0.579 5.049 4.470 -0.001 0.000 0.216 139 S C 1.251 175.879 174.600 0.046 0.000 0.987 139 S CA 0.997 59.223 58.200 0.043 0.000 0.909 139 S CB 0.889 64.114 63.200 0.042 0.000 0.781 139 S HN 2.197 nan 8.310 nan 0.000 0.521 140 G N 0.341 109.176 108.800 0.059 0.000 2.323 140 G HA2 0.406 4.366 3.960 -0.001 0.000 0.291 140 G HA3 0.406 4.366 3.960 -0.001 0.000 0.291 140 G C -1.755 173.197 174.900 0.087 0.000 1.278 140 G CA -1.253 43.884 45.100 0.061 0.000 0.860 140 G HN 0.227 nan 8.290 nan 0.000 0.504 141 R N -0.911 119.641 120.500 0.086 0.000 2.457 141 R HA 0.501 4.841 4.340 -0.001 0.000 0.284 141 R C -1.299 175.099 176.300 0.163 0.000 1.024 141 R CA -0.569 55.602 56.100 0.119 0.000 1.025 141 R CB 1.582 31.938 30.300 0.093 0.000 1.063 141 R HN 0.518 nan 8.270 nan 0.000 0.493 142 Y N 3.850 124.181 120.300 0.052 0.000 2.331 142 Y HA 0.327 4.877 4.550 -0.001 0.000 0.338 142 Y C -2.236 173.707 175.900 0.071 0.000 0.976 142 Y CA -2.734 55.398 58.100 0.053 0.000 1.137 142 Y CB 1.243 39.734 38.460 0.051 0.000 1.172 142 Y HN 0.432 nan 8.280 nan 0.000 0.478 143 P HA 0.131 nan 4.420 nan 0.000 0.271 143 P C -0.327 177.019 177.300 0.076 0.000 1.216 143 P CA 0.196 63.295 63.100 -0.003 0.000 0.771 143 P CB 0.797 32.443 31.700 -0.091 0.000 0.864 144 I N 5.059 125.740 120.570 0.184 0.000 2.741 144 I HA -0.033 4.137 4.170 -0.001 0.000 0.288 144 I C -1.675 174.455 176.117 0.022 0.000 1.192 144 I CA -1.222 60.180 61.300 0.169 0.000 1.426 144 I CB -0.578 37.521 38.000 0.164 0.000 1.367 144 I HN 0.202 nan 8.210 nan 0.000 0.563 145 P HA -0.054 nan 4.420 nan 0.000 0.266 145 P C 0.545 177.762 177.300 -0.138 0.000 1.193 145 P CA -0.007 63.057 63.100 -0.060 0.000 0.770 145 P CB 0.494 32.177 31.700 -0.028 0.000 0.836 146 E N 2.237 122.366 120.200 -0.119 0.000 2.097 146 E HA -0.231 4.119 4.350 -0.001 0.000 0.196 146 E C 1.976 178.463 176.600 -0.189 0.000 1.000 146 E CA 2.038 58.361 56.400 -0.129 0.000 0.804 146 E CB -0.884 28.761 29.700 -0.093 0.000 0.740 146 E HN 0.527 nan 8.360 nan 0.000 0.454 147 A N 0.861 123.560 122.820 -0.202 0.000 1.972 147 A HA -0.074 4.246 4.320 -0.001 0.000 0.219 147 A C 2.457 179.866 177.584 -0.293 0.000 1.169 147 A CA 1.874 53.759 52.037 -0.254 0.000 0.635 147 A CB -0.943 17.852 19.000 -0.341 0.000 0.810 147 A HN 0.339 nan 8.150 nan 0.000 0.446 148 G N -0.220 108.352 108.800 -0.380 0.000 2.433 148 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.216 148 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.216 148 G C 1.737 175.886 174.900 -1.251 0.000 1.186 148 G CA 0.873 45.502 45.100 -0.785 0.000 0.779 148 G HN 0.584 nan 8.290 nan 0.000 0.543 149 R N 0.690 120.671 120.500 -0.866 0.000 2.091 149 R HA -0.023 4.317 4.340 -0.001 0.000 0.238 149 R C 2.976 178.971 176.300 -0.508 0.000 1.136 149 R CA 1.323 56.927 56.100 -0.826 0.000 0.959 149 R CB -0.434 29.675 30.300 -0.319 0.000 0.856 149 R HN 0.357 nan 8.270 nan 0.000 0.437 150 A N 0.631 123.263 122.820 -0.313 0.000 1.873 150 A HA -0.123 4.197 4.320 -0.001 0.000 0.215 150 A C 2.232 179.740 177.584 -0.128 0.000 1.186 150 A CA 1.647 53.594 52.037 -0.151 0.000 0.616 150 A CB -0.474 18.453 19.000 -0.121 0.000 0.823 150 A HN 0.237 nan 8.150 nan 0.000 0.442 151 S N -0.375 115.207 115.700 -0.197 0.000 2.382 151 S HA -0.110 4.360 4.470 -0.001 0.000 0.228 151 S C 1.598 176.210 174.600 0.021 0.000 1.027 151 S CA 1.365 59.509 58.200 -0.093 0.000 0.991 151 S CB -0.503 62.641 63.200 -0.095 0.000 0.823 151 S HN 0.510 nan 8.310 nan 0.000 0.469 152 F N 1.298 121.124 119.950 -0.206 0.000 2.171 152 F HA -0.040 4.487 4.527 -0.000 0.000 0.300 152 F C 2.392 178.185 175.800 -0.011 0.000 1.090 152 F CA -0.150 57.747 58.000 -0.172 0.000 1.293 152 F CB -1.392 37.329 39.000 -0.465 0.000 1.013 152 F HN 0.033 nan 8.300 nan 0.000 0.486 153 V N -0.094 119.936 119.914 0.194 0.000 2.323 153 V HA -0.238 3.882 4.120 -0.001 0.000 0.244 153 V C 2.442 178.611 176.094 0.125 0.000 1.041 153 V CA 2.343 64.763 62.300 0.201 0.000 1.025 153 V CB -1.096 30.842 31.823 0.191 0.000 0.656 153 V HN 0.506 nan 8.190 nan 0.000 0.451 154 T N -3.028 111.579 114.554 0.087 0.000 2.976 154 T HA -0.015 4.335 4.350 -0.001 0.000 0.257 154 T C 1.662 176.408 174.700 0.078 0.000 1.051 154 T CA 0.714 62.855 62.100 0.067 0.000 1.141 154 T CB -0.034 68.859 68.868 0.042 0.000 0.881 154 T HN 0.366 nan 8.240 nan 0.000 0.461 155 E N 1.345 121.604 120.200 0.098 0.000 2.166 155 E HA 0.043 4.393 4.350 -0.001 0.000 0.192 155 E C 1.336 178.024 176.600 0.146 0.000 0.967 155 E CA 0.736 57.208 56.400 0.121 0.000 0.840 155 E CB -0.034 29.744 29.700 0.130 0.000 0.795 155 E HN 0.550 nan 8.360 nan 0.000 0.470 156 D N -0.325 120.170 120.400 0.159 0.000 2.360 156 D HA 0.093 4.733 4.640 -0.001 0.000 0.210 156 D C 0.878 177.224 176.300 0.075 0.000 1.047 156 D CA 0.642 54.724 54.000 0.138 0.000 0.854 156 D CB 0.796 41.690 40.800 0.156 0.000 0.936 156 D HN 0.241 nan 8.370 nan 0.000 0.514 157 G N 1.230 110.082 108.800 0.087 0.000 2.198 157 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.260 157 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.260 157 G C 0.383 175.324 174.900 0.068 0.000 1.025 157 G CA 0.194 45.330 45.100 0.059 0.000 0.769 157 G HN 0.265 nan 8.290 nan 0.000 0.507 158 V N 0.007 119.998 119.914 0.129 0.000 2.614 158 V HA 0.571 4.690 4.120 -0.001 0.000 0.291 158 V C 2.272 178.453 176.094 0.144 0.000 1.049 158 V CA 0.506 62.896 62.300 0.150 0.000 1.038 158 V CB 0.977 32.983 31.823 0.304 0.000 0.980 158 V HN 0.883 nan 8.190 nan 0.000 0.481 159 L N 3.670 124.933 121.223 0.067 0.000 1.988 159 L HA 0.502 4.842 4.340 -0.001 0.000 0.207 159 L C 1.204 178.105 176.870 0.051 0.000 1.071 159 L CA 2.409 57.277 54.840 0.045 0.000 0.744 159 L CB -1.245 40.818 42.059 0.007 0.000 0.893 159 L HN 1.044 nan 8.230 nan 0.000 0.433 160 A N -3.017 119.787 122.820 -0.026 0.000 4.642 160 A HA 0.886 5.206 4.320 -0.001 0.000 0.248 160 A C 0.242 177.560 177.584 -0.444 0.000 0.987 160 A CA 0.301 52.275 52.037 -0.106 0.000 0.622 160 A CB -0.337 18.628 19.000 -0.058 0.000 1.769 160 A HN 1.995 nan 8.150 nan 0.000 0.864 161 A N 0.000 122.557 122.820 -0.439 0.000 2.254 161 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 161 A CA 0.000 51.706 52.037 -0.552 0.000 0.836 161 A CB 0.000 18.768 19.000 -0.387 0.000 0.831 161 A HN 0.000 nan 8.150 nan 0.000 0.486