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 1zgl_1_M DATA FIRST_RESID 1 DATA SEQUENCE DSVTQMEGPV TLSEEAFLTI NcTYTATGYP SLFWYVQYPG EGLQLLLKAT DATA SEQUENCE KADDKGSNKX GFEATYRKET TSFHLEKGSV QVSDSAVYFc ALSGXXXGDS DATA SEQUENCE SYKLIFGSGT RLLVRPDXXN PDPXVYXXXX XXXXXXSVCL FTDFDSQTNX DATA SEQUENCE XXXXXXDVYI TDKTVLDMRS MDFKSNSAVA WSNXSDFACA NAFNNSIIPE DATA SEQUENCE DTF 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.306 176.300 0.010 0.000 2.045 1 D CA 0.000 54.006 54.000 0.010 0.000 0.868 1 D CB 0.000 40.797 40.800 -0.005 0.000 0.688 2 S N -0.838 114.878 115.700 0.028 0.000 2.851 2 S HA 0.932 5.401 4.470 -0.001 0.000 0.317 2 S C -0.749 173.884 174.600 0.055 0.000 1.144 2 S CA -0.341 57.876 58.200 0.029 0.000 0.862 2 S CB 1.934 65.151 63.200 0.027 0.000 1.259 2 S HN 2.057 nan 8.310 nan 0.000 0.564 3 V N 1.350 121.294 119.914 0.050 0.000 2.809 3 V HA 0.642 4.761 4.120 -0.001 0.000 0.290 3 V C -1.280 174.849 176.094 0.058 0.000 1.305 3 V CA 0.463 62.799 62.300 0.061 0.000 0.939 3 V CB 1.373 33.195 31.823 -0.002 0.000 1.081 3 V HN 1.577 nan 8.190 nan 0.000 0.439 4 T N 3.796 118.391 114.554 0.069 0.000 2.876 4 T HA 0.862 5.211 4.350 -0.001 0.000 0.289 4 T C -0.672 174.076 174.700 0.080 0.000 1.014 4 T CA -0.442 61.700 62.100 0.069 0.000 0.986 4 T CB 1.903 70.809 68.868 0.065 0.000 1.021 4 T HN 1.263 nan 8.240 nan 0.000 0.458 5 Q N 2.607 122.461 119.800 0.090 0.000 2.605 5 Q HA 0.607 4.946 4.340 -0.001 0.000 0.296 5 Q C -0.530 175.549 176.000 0.132 0.000 1.056 5 Q CA -1.340 54.540 55.803 0.129 0.000 0.778 5 Q CB 1.889 30.710 28.738 0.138 0.000 1.497 5 Q HN 0.763 nan 8.270 nan 0.000 0.443 6 M N 1.796 121.494 119.600 0.165 0.000 2.251 6 M HA 0.024 4.503 4.480 -0.001 0.000 0.343 6 M C -0.162 176.198 176.300 0.100 0.000 1.245 6 M CA 0.575 55.953 55.300 0.129 0.000 1.061 6 M CB 0.503 33.182 32.600 0.131 0.000 1.723 6 M HN 0.792 nan 8.290 nan 0.000 0.449 7 E N 3.635 123.881 120.200 0.076 0.000 2.664 7 E HA 0.774 5.124 4.350 -0.001 0.000 0.245 7 E C -0.119 176.510 176.600 0.048 0.000 1.016 7 E CA -0.631 55.804 56.400 0.057 0.000 0.963 7 E CB 0.590 30.321 29.700 0.051 0.000 1.360 7 E HN 0.908 nan 8.360 nan 0.000 0.472 8 G N 1.573 110.396 108.800 0.039 0.000 3.344 8 G HA2 -0.150 3.810 3.960 -0.001 0.000 0.677 8 G HA3 -0.150 3.810 3.960 -0.001 0.000 0.677 8 G C -2.098 172.823 174.900 0.035 0.000 1.155 8 G CA -0.245 44.876 45.100 0.035 0.000 1.137 8 G HN 0.574 nan 8.290 nan 0.000 0.571 9 P HA 0.086 nan 4.420 nan 0.000 0.269 9 P C 0.973 178.295 177.300 0.036 0.000 1.205 9 P CA -0.024 63.097 63.100 0.036 0.000 0.780 9 P CB 1.116 32.837 31.700 0.035 0.000 0.858 10 V N 1.744 121.680 119.914 0.036 0.000 2.804 10 V HA 0.319 4.439 4.120 -0.001 0.000 0.218 10 V C 0.802 176.917 176.094 0.033 0.000 1.159 10 V CA 2.272 64.589 62.300 0.028 0.000 1.223 10 V CB -1.261 30.563 31.823 0.002 0.000 0.917 10 V HN 1.124 nan 8.190 nan 0.000 0.510 11 T N -0.673 113.900 114.554 0.032 0.000 2.243 11 T HA 0.353 4.702 4.350 -0.001 0.000 0.558 11 T C -0.920 173.803 174.700 0.038 0.000 0.868 11 T CA 0.604 62.725 62.100 0.036 0.000 2.962 11 T CB -2.405 66.486 68.868 0.038 0.000 1.827 11 T HN 1.833 nan 8.240 nan 0.000 0.523 12 L N 1.143 122.385 121.223 0.032 0.000 2.491 12 L HA 1.078 5.418 4.340 -0.001 0.000 0.267 12 L C 0.904 177.792 176.870 0.030 0.000 0.971 12 L CA -0.064 54.802 54.840 0.044 0.000 0.857 12 L CB 0.646 42.735 42.059 0.051 0.000 1.226 12 L HN 2.473 nan 8.230 nan 0.000 0.408 13 S N 1.093 116.811 115.700 0.029 0.000 2.643 13 S HA 0.211 4.681 4.470 -0.001 0.000 0.310 13 S C 0.581 175.185 174.600 0.006 0.000 1.253 13 S CA 0.956 59.165 58.200 0.016 0.000 1.047 13 S CB -0.098 63.110 63.200 0.012 0.000 0.767 13 S HN 1.336 nan 8.310 nan 0.000 0.498 14 E N 2.103 122.301 120.200 -0.005 0.000 2.829 14 E HA 0.023 4.373 4.350 -0.001 0.000 0.264 14 E C -0.562 176.029 176.600 -0.015 0.000 0.922 14 E CA 0.926 57.318 56.400 -0.014 0.000 0.960 14 E CB -0.085 29.601 29.700 -0.024 0.000 0.918 14 E HN 0.616 nan 8.360 nan 0.000 0.497 15 E N -0.245 119.941 120.200 -0.023 0.000 7.510 15 E HA -0.096 4.253 4.350 -0.001 0.000 0.317 15 E C -0.903 175.696 176.600 -0.001 0.000 0.733 15 E CA 0.742 57.128 56.400 -0.023 0.000 1.377 15 E CB -1.729 27.959 29.700 -0.020 0.000 0.921 15 E HN 0.743 nan 8.360 nan 0.000 0.263 16 A N 1.580 124.400 122.820 0.000 0.000 3.168 16 A HA 0.639 4.958 4.320 -0.001 0.000 0.286 16 A C -0.444 177.208 177.584 0.114 0.000 1.026 16 A CA -0.279 51.813 52.037 0.093 0.000 0.563 16 A CB -0.430 18.671 19.000 0.168 0.000 1.586 16 A HN 0.807 nan 8.150 nan 0.000 0.741 17 F N -1.063 118.809 119.950 -0.129 0.000 2.419 17 F HA 0.640 5.166 4.527 -0.002 0.000 0.283 17 F C 0.463 176.144 175.800 -0.198 0.000 1.044 17 F CA 0.075 57.985 58.000 -0.149 0.000 1.376 17 F CB -0.644 38.286 39.000 -0.117 0.000 1.131 17 F HN 1.411 nan 8.300 nan 0.000 0.585 18 L N 1.613 121.852 121.223 -1.640 0.000 2.728 18 L HA 0.162 4.501 4.340 -0.001 0.000 0.527 18 L C -0.691 175.486 176.870 -1.156 0.000 1.002 18 L CA 1.042 55.100 54.840 -1.303 0.000 1.273 18 L CB -1.392 40.215 42.059 -0.754 0.000 1.435 18 L HN 1.066 nan 8.230 nan 0.000 0.711 19 T N 6.739 120.715 114.554 -0.964 0.000 3.133 19 T HA 0.631 4.980 4.350 -0.001 0.000 0.368 19 T C -0.145 174.430 174.700 -0.209 0.000 1.190 19 T CA -0.398 61.455 62.100 -0.412 0.000 1.282 19 T CB 0.159 68.975 68.868 -0.086 0.000 1.042 19 T HN 0.573 nan 8.240 nan 0.000 0.536 20 I N 2.907 123.342 120.570 -0.226 0.000 2.304 20 I HA 0.244 4.414 4.170 -0.001 0.000 0.291 20 I C 0.079 176.287 176.117 0.151 0.000 1.018 20 I CA -0.807 60.450 61.300 -0.071 0.000 1.260 20 I CB 0.574 38.447 38.000 -0.212 0.000 1.390 20 I HN 0.557 nan 8.210 nan 0.000 0.475 21 N N 5.053 123.917 118.700 0.275 0.000 2.530 21 N HA 0.434 5.173 4.740 -0.001 0.000 0.277 21 N C -0.754 174.911 175.510 0.259 0.000 1.168 21 N CA -0.260 53.052 53.050 0.437 0.000 0.979 21 N CB 1.652 40.372 38.487 0.387 0.000 1.141 21 N HN 0.543 nan 8.380 nan 0.000 0.459 22 c N 1.859 120.442 118.600 -0.029 0.000 2.817 22 c HA 0.426 4.995 4.570 -0.001 0.000 0.385 22 c C -0.467 173.595 174.090 -0.047 0.000 1.050 22 c CA -0.406 55.945 56.329 0.036 0.000 1.245 22 c CB -0.054 42.559 42.510 0.172 0.000 1.706 22 c HN 0.872 nan 8.230 nan 0.000 0.488 23 T N 2.718 117.317 114.554 0.075 0.000 2.930 23 T HA 0.924 5.274 4.350 -0.001 0.000 0.290 23 T C -0.688 174.144 174.700 0.220 0.000 1.052 23 T CA -0.303 61.880 62.100 0.139 0.000 1.017 23 T CB 1.991 70.904 68.868 0.074 0.000 1.137 23 T HN 1.311 nan 8.240 nan 0.000 0.511 24 Y N -1.512 118.768 120.300 -0.034 0.000 3.141 24 Y HA 0.840 5.390 4.550 0.001 0.000 0.290 24 Y C -0.953 174.923 175.900 -0.039 0.000 1.817 24 Y CA -1.372 56.698 58.100 -0.051 0.000 1.067 24 Y CB 0.544 38.944 38.460 -0.101 0.000 1.645 24 Y HN 0.642 nan 8.280 nan 0.000 0.470 25 T N 1.251 115.852 114.554 0.079 0.000 3.313 25 T HA 0.727 5.077 4.350 -0.001 0.000 0.333 25 T C -0.360 174.426 174.700 0.143 0.000 0.904 25 T CA -0.097 61.989 62.100 -0.024 0.000 1.079 25 T CB 0.582 69.448 68.868 -0.003 0.000 1.017 25 T HN 1.017 nan 8.240 nan 0.000 0.471 26 A N 2.296 125.215 122.820 0.165 0.000 3.778 26 A HA 0.983 5.302 4.320 -0.001 0.000 0.156 26 A C 0.965 178.593 177.584 0.074 0.000 1.681 26 A CA 0.137 52.291 52.037 0.194 0.000 1.240 26 A CB 0.328 19.538 19.000 0.351 0.000 1.750 26 A HN 0.632 nan 8.150 nan 0.000 0.675 27 T N -3.261 111.336 114.554 0.073 0.000 3.640 27 T HA 0.234 4.584 4.350 -0.001 0.000 0.174 27 T C 1.223 175.963 174.700 0.065 0.000 0.678 27 T CA 0.386 62.514 62.100 0.046 0.000 0.919 27 T CB -1.088 67.805 68.868 0.042 0.000 0.858 27 T HN 0.980 nan 8.240 nan 0.000 0.292 28 G N 0.460 109.327 108.800 0.112 0.000 3.197 28 G HA2 0.305 4.264 3.960 -0.001 0.000 0.167 28 G HA3 0.305 4.264 3.960 -0.001 0.000 0.167 28 G C -0.617 174.431 174.900 0.247 0.000 1.914 28 G CA 0.367 45.613 45.100 0.243 0.000 0.956 28 G HN 0.454 nan 8.290 nan 0.000 0.480 29 Y N 1.977 122.299 120.300 0.036 0.000 2.602 29 Y HA 0.385 4.936 4.550 0.001 0.000 0.373 29 Y C -1.890 174.044 175.900 0.057 0.000 0.960 29 Y CA -2.764 55.371 58.100 0.058 0.000 1.281 29 Y CB -0.183 38.290 38.460 0.022 0.000 1.308 29 Y HN 0.144 nan 8.280 nan 0.000 0.595 30 P HA 0.067 nan 4.420 nan 0.000 0.273 30 P C -0.216 177.030 177.300 -0.091 0.000 1.248 30 P CA 0.303 63.392 63.100 -0.019 0.000 0.817 30 P CB 0.709 32.341 31.700 -0.114 0.000 0.995 31 S N -0.877 114.639 115.700 -0.306 0.000 2.549 31 S HA 0.674 5.143 4.470 -0.001 0.000 0.280 31 S C -1.016 173.020 174.600 -0.939 0.000 1.109 31 S CA -0.439 57.436 58.200 -0.542 0.000 0.905 31 S CB 0.832 63.799 63.200 -0.387 0.000 1.081 31 S HN 0.130 nan 8.310 nan 0.000 0.477 32 L N 1.879 122.244 121.223 -1.430 0.000 2.309 32 L HA 0.838 5.177 4.340 -0.001 0.000 0.261 32 L C -1.225 174.677 176.870 -1.613 0.000 1.021 32 L CA -0.422 53.506 54.840 -1.520 0.000 0.823 32 L CB 0.922 41.795 42.059 -1.975 0.000 1.366 32 L HN 0.616 nan 8.230 nan 0.000 0.423 33 F N -1.568 118.009 119.950 -0.622 0.000 2.715 33 F HA 0.574 5.101 4.527 -0.000 0.000 0.318 33 F C -1.462 174.201 175.800 -0.228 0.000 1.141 33 F CA -1.198 56.619 58.000 -0.305 0.000 0.950 33 F CB 1.330 39.964 39.000 -0.611 0.000 1.374 33 F HN 0.236 nan 8.300 nan 0.000 0.477 34 W N 1.091 122.486 121.300 0.159 0.000 2.647 34 W HA 0.626 5.284 4.660 -0.002 0.000 0.328 34 W C -1.692 174.891 176.519 0.106 0.000 1.018 34 W CA -0.420 57.022 57.345 0.161 0.000 1.245 34 W CB 1.384 30.943 29.460 0.165 0.000 1.356 34 W HN 0.204 nan 8.180 nan 0.000 0.443 35 Y N 2.736 123.234 120.300 0.330 0.000 2.409 35 Y HA 0.619 5.168 4.550 -0.000 0.000 0.339 35 Y C -0.114 175.835 175.900 0.082 0.000 1.033 35 Y CA -1.632 56.565 58.100 0.162 0.000 1.094 35 Y CB 1.579 40.076 38.460 0.062 0.000 1.210 35 Y HN 0.061 nan 8.280 nan 0.000 0.456 36 V N 4.249 124.157 119.914 -0.010 0.000 2.513 36 V HA 0.456 4.576 4.120 -0.001 0.000 0.299 36 V C -0.892 174.924 176.094 -0.464 0.000 1.035 36 V CA -0.552 61.451 62.300 -0.494 0.000 0.889 36 V CB 1.707 32.960 31.823 -0.950 0.000 0.988 36 V HN 0.874 nan 8.190 nan 0.000 0.440 37 Q N 5.529 125.087 119.800 -0.404 0.000 2.456 37 Q HA 0.389 4.728 4.340 -0.001 0.000 0.252 37 Q C -1.458 174.403 176.000 -0.231 0.000 1.042 37 Q CA -0.565 55.108 55.803 -0.216 0.000 0.766 37 Q CB 0.765 29.533 28.738 0.050 0.000 1.196 37 Q HN 0.765 nan 8.270 nan 0.000 0.504 38 Y N 2.524 122.770 120.300 -0.091 0.000 2.223 38 Y HA 0.168 4.717 4.550 -0.001 0.000 0.352 38 Y C -1.755 174.126 175.900 -0.032 0.000 1.293 38 Y CA -1.710 56.351 58.100 -0.065 0.000 1.601 38 Y CB -0.250 38.183 38.460 -0.045 0.000 1.407 38 Y HN 0.567 nan 8.280 nan 0.000 0.639 39 P HA 0.134 nan 4.420 nan 0.000 0.264 39 P C -0.087 177.255 177.300 0.071 0.000 1.229 39 P CA 0.926 64.082 63.100 0.094 0.000 0.780 39 P CB 0.041 31.787 31.700 0.078 0.000 0.808 40 G N 2.358 111.188 108.800 0.051 0.000 2.333 40 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.296 40 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.296 40 G C -0.302 174.615 174.900 0.030 0.000 1.059 40 G CA -0.146 44.974 45.100 0.033 0.000 1.050 40 G HN 0.542 nan 8.290 nan 0.000 0.508 41 E N -1.525 118.692 120.200 0.029 0.000 2.437 41 E HA 0.574 4.923 4.350 -0.001 0.000 0.280 41 E C 0.922 177.509 176.600 -0.021 0.000 1.044 41 E CA -0.691 55.720 56.400 0.018 0.000 0.826 41 E CB 0.887 30.625 29.700 0.064 0.000 1.358 41 E HN 0.508 nan 8.360 nan 0.000 0.459 42 G N 0.376 109.145 108.800 -0.051 0.000 2.479 42 G HA2 0.277 4.236 3.960 -0.001 0.000 0.275 42 G HA3 0.277 4.236 3.960 -0.001 0.000 0.275 42 G C -0.291 174.513 174.900 -0.161 0.000 1.421 42 G CA -0.471 44.559 45.100 -0.115 0.000 1.059 42 G HN 0.259 nan 8.290 nan 0.000 0.535 43 L N 0.544 121.609 121.223 -0.265 0.000 2.264 43 L HA 0.321 4.661 4.340 -0.001 0.000 0.289 43 L C 0.196 176.861 176.870 -0.342 0.000 1.044 43 L CA -0.242 54.391 54.840 -0.345 0.000 0.807 43 L CB 1.055 42.764 42.059 -0.584 0.000 1.192 43 L HN 0.486 nan 8.230 nan 0.000 0.425 44 Q N 2.890 122.553 119.800 -0.227 0.000 2.235 44 Q HA 0.485 4.825 4.340 -0.001 0.000 0.256 44 Q C -0.579 175.447 176.000 0.044 0.000 0.951 44 Q CA -0.819 54.912 55.803 -0.120 0.000 0.890 44 Q CB 3.053 31.748 28.738 -0.072 0.000 1.279 44 Q HN 0.534 nan 8.270 nan 0.000 0.444 45 L N 2.361 123.688 121.223 0.173 0.000 2.417 45 L HA 0.048 4.388 4.340 -0.001 0.000 0.268 45 L C -0.047 176.987 176.870 0.275 0.000 1.158 45 L CA 0.094 55.226 54.840 0.488 0.000 0.819 45 L CB 0.872 43.167 42.059 0.393 0.000 1.112 45 L HN 0.680 nan 8.230 nan 0.000 0.458 46 L N 4.464 125.854 121.223 0.279 0.000 2.738 46 L HA 0.428 4.768 4.340 -0.001 0.000 0.175 46 L C -0.621 176.365 176.870 0.193 0.000 1.125 46 L CA 0.758 55.694 54.840 0.159 0.000 0.857 46 L CB 0.465 42.593 42.059 0.116 0.000 1.300 46 L HN 0.426 nan 8.230 nan 0.000 0.499 47 L N 0.060 121.447 121.223 0.274 0.000 2.431 47 L HA 0.737 5.077 4.340 -0.001 0.000 0.266 47 L C 0.014 177.072 176.870 0.312 0.000 0.978 47 L CA -0.234 54.775 54.840 0.280 0.000 0.822 47 L CB 1.218 43.447 42.059 0.282 0.000 1.310 47 L HN -0.005 nan 8.230 nan 0.000 0.409 48 K N 1.817 122.351 120.400 0.223 0.000 2.642 48 K HA 1.011 5.330 4.320 -0.001 0.000 0.273 48 K C -0.126 176.493 176.600 0.030 0.000 1.029 48 K CA -0.307 56.017 56.287 0.063 0.000 1.071 48 K CB 1.179 33.732 32.500 0.089 0.000 1.451 48 K HN 1.393 nan 8.250 nan 0.000 0.559 49 A N -0.320 122.404 122.820 -0.161 0.000 0.850 49 A HA 0.401 4.721 4.320 -0.001 0.000 0.191 49 A C 0.052 177.534 177.584 -0.170 0.000 0.826 49 A CA 0.365 52.378 52.037 -0.040 0.000 0.488 49 A CB -0.655 18.437 19.000 0.153 0.000 0.475 49 A HN 1.546 nan 8.150 nan 0.000 0.325 50 T N -1.364 113.183 114.554 -0.012 0.000 3.085 50 T HA 0.420 4.770 4.350 -0.001 0.000 0.264 50 T C 0.860 175.636 174.700 0.127 0.000 1.019 50 T CA 0.851 62.956 62.100 0.010 0.000 0.910 50 T CB 0.108 68.967 68.868 -0.015 0.000 1.059 50 T HN 0.689 nan 8.240 nan 0.000 0.542 51 K N 0.416 120.872 120.400 0.093 0.000 2.889 51 K HA 0.684 5.004 4.320 -0.001 0.000 0.209 51 K C 0.999 177.114 176.600 -0.809 0.000 1.651 51 K CA 0.393 56.574 56.287 -0.176 0.000 1.170 51 K CB 0.648 33.098 32.500 -0.083 0.000 1.981 51 K HN 0.080 nan 8.250 nan 0.000 0.522 52 A N 0.897 123.365 122.820 -0.586 0.000 2.385 52 A HA 0.089 4.408 4.320 -0.001 0.000 0.214 52 A C -0.693 176.817 177.584 -0.124 0.000 2.805 52 A CA -0.357 51.328 52.037 -0.586 0.000 1.499 52 A CB -0.173 18.581 19.000 -0.410 0.000 0.442 52 A HN 0.148 nan 8.150 nan 0.000 0.525 53 D N 1.368 121.743 120.400 -0.041 0.000 2.192 53 D HA 0.102 4.742 4.640 -0.001 0.000 0.238 53 D C 0.711 177.082 176.300 0.119 0.000 1.348 53 D CA 0.872 54.901 54.000 0.048 0.000 0.938 53 D CB 0.259 41.093 40.800 0.057 0.000 1.256 53 D HN 0.405 nan 8.370 nan 0.000 0.529 54 D N -0.026 120.435 120.400 0.101 0.000 1.706 54 D HA 0.120 4.759 4.640 -0.001 0.000 0.299 54 D C 1.055 177.439 176.300 0.141 0.000 1.173 54 D CA 2.371 56.432 54.000 0.101 0.000 1.020 54 D CB -0.042 40.803 40.800 0.074 0.000 1.690 54 D HN 0.511 nan 8.370 nan 0.000 0.585 55 K N -1.864 118.612 120.400 0.127 0.000 1.603 55 K HA 0.336 4.655 4.320 -0.001 0.000 0.100 55 K C 1.473 178.138 176.600 0.109 0.000 2.121 55 K CA 1.246 57.618 56.287 0.141 0.000 0.922 55 K CB -1.585 30.955 32.500 0.066 0.000 2.417 55 K HN 0.733 nan 8.250 nan 0.000 0.361 56 G N 0.096 108.951 108.800 0.091 0.000 3.383 56 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.227 56 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.227 56 G C 1.079 176.023 174.900 0.074 0.000 1.570 56 G CA 2.724 47.871 45.100 0.078 0.000 1.585 56 G HN 2.437 nan 8.290 nan 0.000 0.718 57 S N -2.234 113.519 115.700 0.088 0.000 4.150 57 S HA 0.234 4.704 4.470 -0.001 0.000 0.643 57 S C -0.890 173.782 174.600 0.121 0.000 1.100 57 S CA 0.905 59.165 58.200 0.099 0.000 1.273 57 S CB -1.014 62.231 63.200 0.076 0.000 0.323 57 S HN 2.574 nan 8.310 nan 0.000 1.774 58 N N 0.557 119.348 118.700 0.152 0.000 5.360 58 N HA 0.537 5.277 4.740 -0.001 0.000 0.154 58 N C -0.811 174.840 175.510 0.235 0.000 1.009 58 N CA 1.903 55.046 53.050 0.154 0.000 1.167 58 N CB 0.560 39.127 38.487 0.133 0.000 1.517 58 N HN 2.007 nan 8.380 nan 0.000 0.911 62 F N 1.489 121.408 119.950 -0.051 0.000 2.382 62 F HA 0.653 5.179 4.527 -0.001 0.000 0.331 62 F C 0.853 176.578 175.800 -0.124 0.000 1.121 62 F CA -0.007 57.916 58.000 -0.128 0.000 1.183 62 F CB 1.054 39.971 39.000 -0.140 0.000 1.207 62 F HN -0.039 nan 8.300 nan 0.000 0.555 63 E N 0.733 120.919 120.200 -0.023 0.000 2.429 63 E HA 0.795 5.144 4.350 -0.001 0.000 0.276 63 E C -1.621 174.871 176.600 -0.180 0.000 0.953 63 E CA -1.375 54.989 56.400 -0.060 0.000 0.787 63 E CB 2.437 32.108 29.700 -0.049 0.000 1.307 63 E HN 0.576 nan 8.360 nan 0.000 0.458 64 A N 1.212 123.915 122.820 -0.196 0.000 2.518 64 A HA 0.425 4.745 4.320 -0.001 0.000 0.295 64 A C -0.956 176.488 177.584 -0.233 0.000 1.052 64 A CA -0.639 51.173 52.037 -0.375 0.000 0.824 64 A CB 1.447 19.948 19.000 -0.831 0.000 1.325 64 A HN 0.348 nan 8.150 nan 0.000 0.394 65 T N 2.296 116.826 114.554 -0.040 0.000 2.845 65 T HA 0.362 4.711 4.350 -0.001 0.000 0.288 65 T C -0.233 174.716 174.700 0.415 0.000 0.980 65 T CA 0.190 62.391 62.100 0.168 0.000 1.071 65 T CB 0.395 69.343 68.868 0.133 0.000 0.941 65 T HN 0.494 nan 8.240 nan 0.000 0.487 66 Y N 4.699 125.210 120.300 0.352 0.000 2.600 66 Y HA 0.294 4.843 4.550 -0.002 0.000 0.351 66 Y C 0.315 176.329 175.900 0.190 0.000 1.042 66 Y CA -1.046 57.257 58.100 0.338 0.000 1.333 66 Y CB 0.051 38.589 38.460 0.130 0.000 1.172 66 Y HN 0.419 nan 8.280 nan 0.000 0.517 67 R N 5.206 126.029 120.500 0.539 0.000 2.215 67 R HA 0.177 4.517 4.340 -0.001 0.000 0.337 67 R C 0.804 177.318 176.300 0.357 0.000 1.010 67 R CA 0.028 56.317 56.100 0.315 0.000 0.871 67 R CB 1.303 31.756 30.300 0.255 0.000 1.134 67 R HN 0.752 nan 8.270 nan 0.000 0.477 68 K N 2.551 123.079 120.400 0.213 0.000 2.418 68 K HA -0.049 4.271 4.320 -0.001 0.000 0.195 68 K C 1.330 177.979 176.600 0.081 0.000 1.035 68 K CA 0.865 57.281 56.287 0.214 0.000 1.003 68 K CB 0.055 32.583 32.500 0.045 0.000 0.793 68 K HN 0.464 nan 8.250 nan 0.000 0.494 69 E N 0.623 120.857 120.200 0.057 0.000 2.008 69 E HA -0.097 4.253 4.350 -0.001 0.000 0.191 69 E C 2.024 178.635 176.600 0.019 0.000 0.986 69 E CA 2.065 58.477 56.400 0.021 0.000 0.807 69 E CB -0.707 29.006 29.700 0.022 0.000 0.766 69 E HN 0.679 nan 8.360 nan 0.000 0.450 70 T N -0.346 114.242 114.554 0.057 0.000 3.188 70 T HA 0.027 4.377 4.350 -0.001 0.000 0.250 70 T C 0.410 175.140 174.700 0.051 0.000 1.077 70 T CA 0.487 62.621 62.100 0.056 0.000 0.967 70 T CB -0.876 68.052 68.868 0.100 0.000 1.006 70 T HN 0.195 nan 8.240 nan 0.000 0.552 71 T N 0.662 115.240 114.554 0.041 0.000 2.980 71 T HA -0.167 4.183 4.350 -0.001 0.000 0.455 71 T C 0.048 174.881 174.700 0.221 0.000 0.775 71 T CA 0.408 62.497 62.100 -0.019 0.000 2.318 71 T CB -2.809 65.623 68.868 -0.727 0.000 1.636 71 T HN 1.118 nan 8.240 nan 0.000 0.543 72 S N 0.658 116.600 115.700 0.404 0.000 2.595 72 S HA 0.802 5.272 4.470 -0.001 0.000 0.281 72 S C -0.875 173.935 174.600 0.351 0.000 1.117 72 S CA -1.256 57.119 58.200 0.291 0.000 0.873 72 S CB 2.229 65.578 63.200 0.250 0.000 1.108 72 S HN 0.769 nan 8.310 nan 0.000 0.477 73 F N 1.211 121.119 119.950 -0.069 0.000 2.664 73 F HA 0.331 4.856 4.527 -0.002 0.000 0.353 73 F C -0.540 175.389 175.800 0.214 0.000 1.498 73 F CA -0.654 57.384 58.000 0.063 0.000 1.109 73 F CB 0.355 39.325 39.000 -0.050 0.000 1.728 73 F HN 0.783 nan 8.300 nan 0.000 0.580 74 H N 1.765 120.923 119.070 0.147 0.000 2.815 74 H HA 0.320 4.876 4.556 -0.001 0.000 0.350 74 H C -0.444 174.741 175.328 -0.239 0.000 1.080 74 H CA 0.094 56.169 56.048 0.046 0.000 1.433 74 H CB 1.105 30.879 29.762 0.020 0.000 1.432 74 H HN 0.341 nan 8.280 nan 0.000 0.592 75 L N 2.970 123.991 121.223 -0.336 0.000 2.295 75 L HA 0.357 4.697 4.340 -0.001 0.000 0.285 75 L C -0.573 176.021 176.870 -0.459 0.000 1.035 75 L CA -0.190 54.220 54.840 -0.717 0.000 0.806 75 L CB 0.809 41.952 42.059 -1.526 0.000 1.214 75 L HN 0.751 nan 8.230 nan 0.000 0.426 76 E N 4.001 123.974 120.200 -0.378 0.000 2.416 76 E HA 0.645 4.994 4.350 -0.001 0.000 0.273 76 E C -1.485 174.853 176.600 -0.436 0.000 0.935 76 E CA -1.077 55.103 56.400 -0.366 0.000 0.784 76 E CB 2.414 31.978 29.700 -0.226 0.000 1.301 76 E HN 0.505 nan 8.360 nan 0.000 0.454 77 K N -0.806 119.297 120.400 -0.495 0.000 2.636 77 K HA 0.367 4.687 4.320 -0.001 0.000 0.286 77 K C -0.954 175.429 176.600 -0.361 0.000 1.100 77 K CA -0.809 55.146 56.287 -0.555 0.000 0.991 77 K CB 1.075 32.900 32.500 -1.124 0.000 1.323 77 K HN 0.565 nan 8.250 nan 0.000 0.478 78 G N 1.668 110.338 108.800 -0.217 0.000 2.530 78 G HA2 0.478 4.438 3.960 -0.001 0.000 0.313 78 G HA3 0.478 4.438 3.960 -0.001 0.000 0.313 78 G C 0.517 175.350 174.900 -0.112 0.000 0.971 78 G CA 0.071 45.100 45.100 -0.118 0.000 1.237 78 G HN 1.525 nan 8.290 nan 0.000 0.446 79 S N 0.621 116.257 115.700 -0.108 0.000 3.708 79 S HA 0.009 4.478 4.470 -0.001 0.000 0.285 79 S C 0.455 174.986 174.600 -0.115 0.000 1.189 79 S CA -0.076 58.073 58.200 -0.085 0.000 0.761 79 S CB -1.927 61.233 63.200 -0.066 0.000 0.867 79 S HN 2.183 nan 8.310 nan 0.000 0.662 80 V N 0.531 120.355 119.914 -0.151 0.000 2.975 80 V HA 0.435 4.554 4.120 -0.001 0.000 0.300 80 V C 0.137 176.187 176.094 -0.073 0.000 1.186 80 V CA 1.236 63.437 62.300 -0.165 0.000 1.311 80 V CB 1.114 32.842 31.823 -0.159 0.000 0.917 80 V HN 0.775 nan 8.190 nan 0.000 0.512 81 Q N 3.489 123.271 119.800 -0.030 0.000 2.347 81 Q HA 0.412 4.751 4.340 -0.001 0.000 0.271 81 Q C 0.478 176.504 176.000 0.043 0.000 1.064 81 Q CA -0.328 55.479 55.803 0.007 0.000 0.800 81 Q CB 1.972 30.722 28.738 0.019 0.000 1.304 81 Q HN 0.687 nan 8.270 nan 0.000 0.438 82 V N 2.360 122.290 119.914 0.027 0.000 2.363 82 V HA -0.372 3.747 4.120 -0.001 0.000 0.254 82 V C 2.176 178.308 176.094 0.064 0.000 1.074 82 V CA 2.984 65.306 62.300 0.038 0.000 1.069 82 V CB -0.682 31.147 31.823 0.010 0.000 0.659 82 V HN 1.069 nan 8.190 nan 0.000 0.455 83 S N -1.058 114.676 115.700 0.057 0.000 2.419 83 S HA -0.243 4.226 4.470 -0.001 0.000 0.235 83 S C 1.564 176.244 174.600 0.133 0.000 1.019 83 S CA 1.716 59.948 58.200 0.054 0.000 0.982 83 S CB -0.390 62.830 63.200 0.034 0.000 0.789 83 S HN 0.720 nan 8.310 nan 0.000 0.490 84 D N 0.742 121.272 120.400 0.218 0.000 2.325 84 D HA 0.169 4.808 4.640 -0.001 0.000 0.225 84 D C 1.390 177.948 176.300 0.430 0.000 1.096 84 D CA 0.122 54.366 54.000 0.407 0.000 0.844 84 D CB 0.250 41.354 40.800 0.506 0.000 0.925 84 D HN 0.338 nan 8.370 nan 0.000 0.513 85 S N 1.407 117.274 115.700 0.280 0.000 2.548 85 S HA -0.110 4.359 4.470 -0.001 0.000 0.252 85 S C 1.319 176.122 174.600 0.339 0.000 1.076 85 S CA 1.409 59.760 58.200 0.252 0.000 1.395 85 S CB -0.467 62.829 63.200 0.161 0.000 1.230 85 S HN 0.622 nan 8.310 nan 0.000 0.418 86 A N -0.326 122.640 122.820 0.242 0.000 6.421 86 A HA -0.159 4.161 4.320 -0.001 0.000 0.320 86 A C 0.116 177.734 177.584 0.056 0.000 1.965 86 A CA 0.845 52.951 52.037 0.114 0.000 0.917 86 A CB -1.338 17.654 19.000 -0.014 0.000 1.165 86 A HN 0.857 nan 8.150 nan 0.000 0.431 87 V N -0.555 119.259 119.914 -0.166 0.000 2.667 87 V HA 0.660 4.780 4.120 -0.001 0.000 0.308 87 V C -0.670 175.176 176.094 -0.414 0.000 1.048 87 V CA -0.324 61.882 62.300 -0.158 0.000 0.928 87 V CB 1.650 33.352 31.823 -0.202 0.000 1.004 87 V HN 0.772 nan 8.190 nan 0.000 0.444 88 Y N 2.601 122.828 120.300 -0.123 0.000 2.429 88 Y HA 0.695 5.245 4.550 -0.000 0.000 0.342 88 Y C -0.585 175.290 175.900 -0.042 0.000 1.004 88 Y CA -1.043 57.100 58.100 0.072 0.000 1.075 88 Y CB 1.839 40.466 38.460 0.277 0.000 1.214 88 Y HN 0.474 nan 8.280 nan 0.000 0.455 89 F N 1.736 121.852 119.950 0.277 0.000 2.467 89 F HA 0.465 4.992 4.527 -0.001 0.000 0.336 89 F C -0.258 175.381 175.800 -0.268 0.000 1.123 89 F CA -0.982 57.052 58.000 0.056 0.000 0.964 89 F CB 1.280 40.294 39.000 0.022 0.000 1.136 89 F HN 0.447 nan 8.300 nan 0.000 0.447 90 c N 4.276 122.623 118.600 -0.422 0.000 2.295 90 c HA 0.943 5.513 4.570 -0.001 0.000 0.331 90 c C -0.109 173.795 174.090 -0.310 0.000 1.280 90 c CA -0.081 55.668 56.329 -0.966 0.000 1.746 90 c CB -1.048 40.798 42.510 -1.107 0.000 2.328 90 c HN 0.941 nan 8.230 nan 0.000 0.521 91 A N 5.204 127.835 122.820 -0.315 0.000 2.532 91 A HA 0.952 5.272 4.320 -0.001 0.000 0.290 91 A C -1.147 176.275 177.584 -0.269 0.000 1.143 91 A CA -0.566 51.329 52.037 -0.236 0.000 0.728 91 A CB 1.274 20.134 19.000 -0.234 0.000 1.317 91 A HN 1.699 nan 8.150 nan 0.000 0.414 92 L N -1.676 119.375 121.223 -0.287 0.000 2.491 92 L HA 1.009 5.348 4.340 -0.001 0.000 0.254 92 L C -0.446 176.326 176.870 -0.163 0.000 1.048 92 L CA -0.159 54.505 54.840 -0.293 0.000 0.855 92 L CB 1.917 43.675 42.059 -0.501 0.000 1.466 92 L HN 1.515 nan 8.230 nan 0.000 0.409 93 S N -1.018 114.619 115.700 -0.104 0.000 2.587 93 S HA 0.936 5.405 4.470 -0.001 0.000 0.269 93 S C -0.198 174.355 174.600 -0.078 0.000 1.154 93 S CA -0.014 58.141 58.200 -0.075 0.000 0.824 93 S CB 0.857 64.067 63.200 0.018 0.000 1.118 93 S HN 2.752 nan 8.310 nan 0.000 0.462 99 D N 0.070 120.457 120.400 -0.021 0.000 4.173 99 D HA -0.239 4.400 4.640 -0.001 0.000 0.206 99 D C 1.379 177.660 176.300 -0.030 0.000 1.143 99 D CA 2.585 56.574 54.000 -0.017 0.000 2.351 99 D CB -1.355 39.442 40.800 -0.006 0.000 1.180 99 D HN 1.340 nan 8.370 nan 0.000 0.409 100 S N 1.109 116.786 115.700 -0.039 0.000 2.410 100 S HA 0.606 5.076 4.470 -0.001 0.000 0.304 100 S C 0.233 174.779 174.600 -0.091 0.000 1.095 100 S CA -0.054 58.123 58.200 -0.038 0.000 1.089 100 S CB 1.733 64.918 63.200 -0.024 0.000 0.968 100 S HN 0.410 nan 8.310 nan 0.000 0.480 101 S N 2.196 117.809 115.700 -0.146 0.000 2.738 101 S HA 0.617 5.087 4.470 -0.001 0.000 0.284 101 S C -0.196 174.217 174.600 -0.312 0.000 1.146 101 S CA -0.760 57.215 58.200 -0.375 0.000 0.997 101 S CB -0.477 62.291 63.200 -0.719 0.000 1.081 101 S HN 1.002 nan 8.310 nan 0.000 0.553 102 Y N -1.371 118.909 120.300 -0.034 0.000 4.929 102 Y HA -0.252 4.298 4.550 -0.000 0.000 0.253 102 Y C 0.280 176.150 175.900 -0.050 0.000 0.946 102 Y CA 1.400 59.479 58.100 -0.035 0.000 1.905 102 Y CB -2.564 35.880 38.460 -0.027 0.000 1.400 102 Y HN 0.955 nan 8.280 nan 0.000 0.531 103 K N -0.566 119.830 120.400 -0.006 0.000 2.466 103 K HA 0.859 5.179 4.320 -0.001 0.000 0.277 103 K C -1.249 175.253 176.600 -0.163 0.000 1.039 103 K CA -1.243 55.011 56.287 -0.054 0.000 0.904 103 K CB 1.799 34.286 32.500 -0.020 0.000 1.506 103 K HN 0.025 nan 8.250 nan 0.000 0.441 104 L N 1.411 122.466 121.223 -0.281 0.000 2.346 104 L HA 0.498 4.837 4.340 -0.001 0.000 0.274 104 L C -0.616 175.823 176.870 -0.718 0.000 1.007 104 L CA -1.475 53.045 54.840 -0.534 0.000 0.818 104 L CB 1.627 43.215 42.059 -0.784 0.000 1.284 104 L HN 0.518 nan 8.230 nan 0.000 0.424 105 I N 2.051 122.268 120.570 -0.587 0.000 2.396 105 I HA 0.357 4.526 4.170 -0.001 0.000 0.292 105 I C -0.327 175.446 176.117 -0.573 0.000 0.999 105 I CA -0.063 60.981 61.300 -0.425 0.000 1.310 105 I CB 0.898 38.773 38.000 -0.208 0.000 1.404 105 I HN 0.289 nan 8.210 nan 0.000 0.496 106 F N 2.556 122.480 119.950 -0.044 0.000 2.532 106 F HA 0.656 5.182 4.527 -0.001 0.000 0.321 106 F C 0.929 176.753 175.800 0.039 0.000 1.089 106 F CA -0.723 57.268 58.000 -0.016 0.000 0.926 106 F CB 1.723 40.698 39.000 -0.042 0.000 1.168 106 F HN 0.495 nan 8.300 nan 0.000 0.459 107 G N -0.297 108.676 108.800 0.287 0.000 2.580 107 G HA2 0.404 4.364 3.960 -0.001 0.000 0.278 107 G HA3 0.404 4.364 3.960 -0.001 0.000 0.278 107 G C 0.802 175.848 174.900 0.243 0.000 1.212 107 G CA -0.040 45.169 45.100 0.182 0.000 0.939 107 G HN 0.951 nan 8.290 nan 0.000 0.513 108 S N -1.149 114.640 115.700 0.148 0.000 2.584 108 S HA 0.405 4.875 4.470 -0.001 0.000 0.240 108 S C 1.485 176.114 174.600 0.050 0.000 0.975 108 S CA 1.259 59.534 58.200 0.126 0.000 0.949 108 S CB -0.847 62.402 63.200 0.081 0.000 0.761 108 S HN 2.417 nan 8.310 nan 0.000 0.536 109 G N -0.652 108.129 108.800 -0.031 0.000 2.785 109 G HA2 0.080 4.039 3.960 -0.001 0.000 0.685 109 G HA3 0.080 4.039 3.960 -0.001 0.000 0.685 109 G C -0.413 174.376 174.900 -0.184 0.000 1.480 109 G CA -0.270 44.579 45.100 -0.419 0.000 0.915 109 G HN 0.951 nan 8.290 nan 0.000 0.576 110 T N 0.122 114.594 114.554 -0.137 0.000 2.886 110 T HA 0.657 5.006 4.350 -0.001 0.000 0.292 110 T C 0.110 174.834 174.700 0.041 0.000 1.012 110 T CA -0.723 61.391 62.100 0.024 0.000 0.982 110 T CB 2.076 71.034 68.868 0.149 0.000 1.018 110 T HN 0.870 nan 8.240 nan 0.000 0.451 111 R N 1.669 122.195 120.500 0.042 0.000 2.295 111 R HA 0.749 5.088 4.340 -0.001 0.000 0.324 111 R C -1.119 175.239 176.300 0.096 0.000 0.968 111 R CA -0.569 55.571 56.100 0.067 0.000 0.837 111 R CB 0.186 30.506 30.300 0.032 0.000 1.133 111 R HN 0.655 nan 8.270 nan 0.000 0.450 112 L N 3.539 124.858 121.223 0.158 0.000 2.276 112 L HA 0.834 5.173 4.340 -0.001 0.000 0.286 112 L C -0.308 176.634 176.870 0.119 0.000 1.024 112 L CA -0.613 54.299 54.840 0.120 0.000 0.826 112 L CB 0.921 43.048 42.059 0.114 0.000 1.211 112 L HN 0.809 nan 8.230 nan 0.000 0.422 113 L N 3.462 124.731 121.223 0.077 0.000 2.272 113 L HA 0.616 4.955 4.340 -0.001 0.000 0.284 113 L C 1.284 178.187 176.870 0.055 0.000 1.045 113 L CA 0.461 55.342 54.840 0.070 0.000 0.842 113 L CB 0.442 42.535 42.059 0.057 0.000 1.224 113 L HN 1.037 nan 8.230 nan 0.000 0.430 114 V N 3.570 123.520 119.914 0.060 0.000 2.626 114 V HA -0.039 4.080 4.120 -0.001 0.000 0.252 114 V C 2.553 178.665 176.094 0.029 0.000 1.067 114 V CA 3.261 65.586 62.300 0.041 0.000 1.081 114 V CB -0.221 31.632 31.823 0.049 0.000 0.686 114 V HN 1.989 nan 8.190 nan 0.000 0.468 115 R N -2.264 118.256 120.500 0.033 0.000 3.154 115 R HA -0.242 4.097 4.340 -0.001 0.000 0.235 115 R C 0.412 176.715 176.300 0.005 0.000 0.808 115 R CA 2.034 58.150 56.100 0.027 0.000 1.801 115 R CB -3.773 26.547 30.300 0.033 0.000 1.411 115 R HN 1.857 nan 8.270 nan 0.000 0.589 116 P HA 0.292 nan 4.420 nan 0.000 0.242 116 P C -0.068 177.203 177.300 -0.048 0.000 1.044 116 P CA 3.020 66.106 63.100 -0.023 0.000 0.755 116 P CB -1.731 29.954 31.700 -0.025 0.000 0.599 121 P HA -0.092 nan 4.420 nan 0.000 0.271 121 P C -1.195 176.137 177.300 0.054 0.000 1.145 121 P CA 1.297 64.418 63.100 0.036 0.000 0.751 121 P CB 0.165 31.893 31.700 0.047 0.000 0.742 122 D N 0.650 121.088 120.400 0.064 0.000 4.099 122 D HA 0.084 4.723 4.640 -0.001 0.000 0.262 122 D C -2.569 173.766 176.300 0.058 0.000 1.445 122 D CA -0.596 53.439 54.000 0.059 0.000 0.779 122 D CB 0.249 41.096 40.800 0.078 0.000 1.348 122 D HN 0.152 nan 8.370 nan 0.000 0.803 138 V N -0.652 119.367 119.914 0.176 0.000 2.960 138 V HA 0.914 5.033 4.120 -0.001 0.000 0.315 138 V C 0.171 176.378 176.094 0.188 0.000 1.087 138 V CA -0.602 61.838 62.300 0.233 0.000 0.982 138 V CB 1.161 33.153 31.823 0.282 0.000 1.039 138 V HN 1.367 nan 8.190 nan 0.000 0.437 139 C N 3.441 122.859 119.300 0.197 0.000 2.396 139 C HA 0.762 5.221 4.460 -0.001 0.000 0.321 139 C C -0.247 174.881 174.990 0.229 0.000 1.233 139 C CA -0.447 58.689 59.018 0.196 0.000 1.440 139 C CB 0.860 28.700 27.740 0.168 0.000 2.110 139 C HN 1.122 nan 8.230 nan 0.000 0.473 140 L N 5.143 126.518 121.223 0.254 0.000 2.358 140 L HA 0.456 4.795 4.340 -0.001 0.000 0.274 140 L C -0.074 177.010 176.870 0.357 0.000 1.136 140 L CA -0.554 54.447 54.840 0.268 0.000 0.970 140 L CB -0.227 41.962 42.059 0.216 0.000 1.314 140 L HN 0.679 nan 8.230 nan 0.000 0.427 141 F N 5.079 125.132 119.950 0.172 0.000 2.685 141 F HA 0.488 5.015 4.527 -0.001 0.000 0.349 141 F C 0.695 176.653 175.800 0.264 0.000 1.294 141 F CA -0.439 57.667 58.000 0.178 0.000 1.201 141 F CB -0.963 38.126 39.000 0.149 0.000 1.615 141 F HN 0.637 nan 8.300 nan 0.000 0.674 142 T N 2.005 116.669 114.554 0.183 0.000 2.862 142 T HA 0.386 4.735 4.350 -0.001 0.000 0.276 142 T C -0.181 174.426 174.700 -0.154 0.000 0.974 142 T CA -0.570 61.495 62.100 -0.057 0.000 0.966 142 T CB 0.208 69.127 68.868 0.085 0.000 1.072 142 T HN 0.458 nan 8.240 nan 0.000 0.538 143 D N 0.395 120.575 120.400 -0.365 0.000 8.600 143 D HA -0.020 4.619 4.640 -0.001 0.000 0.290 143 D C -0.493 175.666 176.300 -0.236 0.000 2.341 143 D CA 2.174 55.981 54.000 -0.322 0.000 2.146 143 D CB -0.849 39.943 40.800 -0.013 0.000 0.949 143 D HN 0.991 nan 8.370 nan 0.000 0.665 144 F N -3.345 116.563 119.950 -0.070 0.000 2.919 144 F HA 0.408 4.934 4.527 -0.001 0.000 0.330 144 F C -0.558 175.217 175.800 -0.041 0.000 1.136 144 F CA -0.617 57.361 58.000 -0.036 0.000 0.901 144 F CB 0.277 39.257 39.000 -0.033 0.000 1.321 144 F HN 0.250 nan 8.300 nan 0.000 0.449 145 D N 0.114 120.704 120.400 0.317 0.000 2.488 145 D HA 0.407 5.046 4.640 -0.001 0.000 0.238 145 D C 0.796 177.257 176.300 0.267 0.000 1.138 145 D CA 0.391 54.505 54.000 0.190 0.000 0.873 145 D CB 0.977 41.851 40.800 0.124 0.000 1.183 145 D HN 0.774 nan 8.370 nan 0.000 0.458 146 S N 1.077 116.860 115.700 0.139 0.000 2.595 146 S HA 0.158 4.627 4.470 -0.001 0.000 0.235 146 S C 2.362 177.030 174.600 0.113 0.000 0.974 146 S CA 1.229 59.511 58.200 0.136 0.000 0.942 146 S CB 0.008 63.236 63.200 0.047 0.000 0.766 146 S HN 0.815 nan 8.310 nan 0.000 0.536 147 Q N 0.407 120.267 119.800 0.099 0.000 2.392 147 Q HA 0.119 4.459 4.340 -0.001 0.000 0.219 147 Q C 1.899 177.925 176.000 0.044 0.000 0.895 147 Q CA 0.857 56.695 55.803 0.059 0.000 0.929 147 Q CB -1.239 27.525 28.738 0.043 0.000 1.077 147 Q HN 0.522 nan 8.270 nan 0.000 0.532 148 T N 1.302 115.892 114.554 0.061 0.000 2.341 148 T HA -0.142 4.208 4.350 -0.001 0.000 0.231 148 T C 0.916 175.569 174.700 -0.078 0.000 1.443 148 T CA 1.465 63.548 62.100 -0.028 0.000 1.212 148 T CB -0.227 68.547 68.868 -0.156 0.000 0.862 148 T HN 0.821 nan 8.240 nan 0.000 0.398 158 V N -0.705 119.216 119.914 0.011 0.000 3.087 158 V HA 1.052 5.172 4.120 -0.001 0.000 0.311 158 V C 1.077 177.159 176.094 -0.019 0.000 1.333 158 V CA 0.247 62.559 62.300 0.022 0.000 1.054 158 V CB 0.575 32.426 31.823 0.046 0.000 1.123 158 V HN 2.349 nan 8.190 nan 0.000 0.473 159 Y N -2.502 117.777 120.300 -0.036 0.000 2.562 159 Y HA 0.350 4.899 4.550 -0.001 0.000 0.317 159 Y C -0.189 175.461 175.900 -0.415 0.000 1.344 159 Y CA -0.846 57.160 58.100 -0.158 0.000 1.015 159 Y CB -1.913 36.471 38.460 -0.127 0.000 3.864 159 Y HN 2.375 nan 8.280 nan 0.000 0.257 160 I N -2.108 118.128 120.570 -0.557 0.000 3.524 160 I HA 1.311 5.480 4.170 -0.001 0.000 0.312 160 I C 0.584 176.429 176.117 -0.454 0.000 1.203 160 I CA 0.399 61.184 61.300 -0.858 0.000 0.974 160 I CB 0.702 37.575 38.000 -1.878 0.000 1.352 160 I HN 3.122 nan 8.210 nan 0.000 0.475 161 T N -1.499 112.807 114.554 -0.413 0.000 2.686 161 T HA 0.868 5.218 4.350 -0.001 0.000 0.289 161 T C 0.438 175.089 174.700 -0.082 0.000 1.783 161 T CA 1.237 63.233 62.100 -0.173 0.000 0.966 161 T CB -0.625 68.178 68.868 -0.109 0.000 2.034 161 T HN 3.055 nan 8.240 nan 0.000 0.436 162 D N -1.009 119.382 120.400 -0.016 0.000 5.989 162 D HA 0.544 5.183 4.640 -0.001 0.000 0.236 162 D C -0.077 176.256 176.300 0.056 0.000 1.693 162 D CA 1.448 55.465 54.000 0.028 0.000 1.470 162 D CB -2.110 38.716 40.800 0.043 0.000 0.653 162 D HN 1.936 nan 8.370 nan 0.000 0.358 163 K N 0.353 120.793 120.400 0.066 0.000 2.090 163 K HA 0.980 5.300 4.320 -0.001 0.000 0.250 163 K C 0.915 177.564 176.600 0.083 0.000 1.004 163 K CA 0.636 56.981 56.287 0.096 0.000 0.919 163 K CB 1.460 34.032 32.500 0.119 0.000 1.045 163 K HN 1.559 nan 8.250 nan 0.000 0.471 164 T N -1.487 113.114 114.554 0.078 0.000 2.653 164 T HA 0.581 4.931 4.350 -0.001 0.000 0.306 164 T C -1.233 173.471 174.700 0.007 0.000 1.426 164 T CA -0.400 61.728 62.100 0.046 0.000 1.008 164 T CB 1.323 70.218 68.868 0.046 0.000 1.692 164 T HN 0.583 nan 8.240 nan 0.000 0.483 165 V N 0.322 120.235 119.914 -0.003 0.000 3.007 165 V HA 0.955 5.075 4.120 -0.001 0.000 0.311 165 V C 0.300 176.384 176.094 -0.016 0.000 1.120 165 V CA -0.787 61.493 62.300 -0.033 0.000 0.980 165 V CB 1.356 33.160 31.823 -0.031 0.000 1.033 165 V HN 1.071 nan 8.190 nan 0.000 0.429 166 L N 0.762 121.975 121.223 -0.017 0.000 2.491 166 L HA 1.094 5.433 4.340 -0.001 0.000 0.264 166 L C -0.351 176.530 176.870 0.018 0.000 1.053 166 L CA -0.561 54.288 54.840 0.014 0.000 0.858 166 L CB 1.058 43.142 42.059 0.043 0.000 1.519 166 L HN 0.826 nan 8.230 nan 0.000 0.508 167 D N 0.038 120.464 120.400 0.044 0.000 2.219 167 D HA 0.340 4.980 4.640 -0.001 0.000 0.191 167 D C -1.481 174.852 176.300 0.056 0.000 1.272 167 D CA -0.120 53.904 54.000 0.041 0.000 0.873 167 D CB 0.666 41.472 40.800 0.009 0.000 1.730 167 D HN 0.618 nan 8.370 nan 0.000 0.519 168 M N 3.708 123.365 119.600 0.095 0.000 2.101 168 M HA 0.404 4.884 4.480 -0.001 0.000 0.340 168 M C 1.484 177.819 176.300 0.059 0.000 1.057 168 M CA -0.613 54.731 55.300 0.073 0.000 0.984 168 M CB 2.051 34.703 32.600 0.086 0.000 1.560 168 M HN 0.155 nan 8.290 nan 0.000 0.435 169 R N 0.368 120.887 120.500 0.032 0.000 2.096 169 R HA -0.054 4.286 4.340 -0.001 0.000 0.235 169 R C 1.690 178.005 176.300 0.025 0.000 1.127 169 R CA 1.282 57.396 56.100 0.023 0.000 0.968 169 R CB -0.135 30.173 30.300 0.012 0.000 0.861 169 R HN 0.619 nan 8.270 nan 0.000 0.440 170 S N -0.429 115.284 115.700 0.022 0.000 2.555 170 S HA -0.042 4.428 4.470 -0.001 0.000 0.230 170 S C 1.371 175.986 174.600 0.025 0.000 0.978 170 S CA 1.419 59.629 58.200 0.017 0.000 0.934 170 S CB 0.568 63.771 63.200 0.006 0.000 0.766 170 S HN 0.489 nan 8.310 nan 0.000 0.533 171 M N -0.410 119.219 119.600 0.049 0.000 3.741 171 M HA 0.391 4.870 4.480 -0.001 0.000 0.507 171 M C 0.165 176.530 176.300 0.109 0.000 1.722 171 M CA -0.174 55.168 55.300 0.070 0.000 0.692 171 M CB -0.698 31.940 32.600 0.064 0.000 1.492 171 M HN 0.004 nan 8.290 nan 0.000 0.555 172 D N 0.205 120.650 120.400 0.074 0.000 2.903 172 D HA -0.192 4.448 4.640 -0.001 0.000 0.228 172 D C -0.198 176.137 176.300 0.059 0.000 1.178 172 D CA 1.513 55.543 54.000 0.049 0.000 0.740 172 D CB -1.259 39.555 40.800 0.023 0.000 1.077 172 D HN 0.865 nan 8.370 nan 0.000 0.419 173 F N 0.591 120.527 119.950 -0.024 0.000 2.375 173 F HA 0.404 4.931 4.527 -0.000 0.000 0.333 173 F C 0.577 176.355 175.800 -0.037 0.000 1.104 173 F CA 0.085 58.067 58.000 -0.030 0.000 1.149 173 F CB 0.720 39.701 39.000 -0.032 0.000 1.190 173 F HN -0.328 nan 8.300 nan 0.000 0.533 174 K N 3.166 123.197 120.400 -0.615 0.000 2.523 174 K HA 0.473 4.792 4.320 -0.001 0.000 0.257 174 K C -1.462 174.839 176.600 -0.498 0.000 0.932 174 K CA -0.875 55.229 56.287 -0.305 0.000 0.812 174 K CB 2.176 34.542 32.500 -0.224 0.000 1.326 174 K HN 0.691 nan 8.250 nan 0.000 0.433 175 S N 1.156 116.779 115.700 -0.129 0.000 2.627 175 S HA 0.551 5.020 4.470 -0.001 0.000 0.283 175 S C -0.805 173.673 174.600 -0.204 0.000 1.127 175 S CA -0.955 57.175 58.200 -0.116 0.000 0.863 175 S CB 1.719 65.032 63.200 0.189 0.000 1.121 175 S HN 0.526 nan 8.310 nan 0.000 0.479 176 N N 0.447 118.897 118.700 -0.417 0.000 2.563 176 N HA 0.829 5.568 4.740 -0.001 0.000 0.288 176 N C -1.018 174.145 175.510 -0.578 0.000 1.246 176 N CA -0.261 52.458 53.050 -0.551 0.000 0.946 176 N CB 1.667 39.570 38.487 -0.973 0.000 1.213 176 N HN 1.105 nan 8.380 nan 0.000 0.578 177 S N -2.032 113.453 115.700 -0.359 0.000 2.769 177 S HA 0.587 5.057 4.470 -0.001 0.000 0.283 177 S C -1.617 173.025 174.600 0.070 0.000 0.936 177 S CA -1.041 57.080 58.200 -0.131 0.000 0.893 177 S CB 0.092 63.245 63.200 -0.078 0.000 1.125 177 S HN 0.840 nan 8.310 nan 0.000 0.464 178 A N 0.783 123.671 122.820 0.114 0.000 2.564 178 A HA 1.003 5.323 4.320 -0.001 0.000 0.288 178 A C -1.140 176.545 177.584 0.169 0.000 1.164 178 A CA -0.802 51.321 52.037 0.143 0.000 0.712 178 A CB 1.571 20.672 19.000 0.168 0.000 1.303 178 A HN 1.817 nan 8.150 nan 0.000 0.418 179 V N -0.789 119.196 119.914 0.118 0.000 2.971 179 V HA 0.802 4.921 4.120 -0.001 0.000 0.309 179 V C -0.121 175.937 176.094 -0.061 0.000 1.130 179 V CA -0.144 62.230 62.300 0.124 0.000 0.964 179 V CB 1.728 33.693 31.823 0.237 0.000 1.029 179 V HN 1.710 nan 8.190 nan 0.000 0.427 180 A N 3.075 125.890 122.820 -0.008 0.000 2.386 180 A HA 1.050 5.370 4.320 -0.001 0.000 0.311 180 A C -1.601 175.995 177.584 0.019 0.000 1.068 180 A CA -0.550 51.384 52.037 -0.172 0.000 0.743 180 A CB 1.632 20.588 19.000 -0.073 0.000 1.258 180 A HN 1.622 nan 8.150 nan 0.000 0.429 181 W N 0.248 121.582 121.300 0.056 0.000 3.248 181 W HA 0.792 5.451 4.660 -0.001 0.000 0.311 181 W C -0.853 175.687 176.519 0.036 0.000 1.258 181 W CA -0.612 56.761 57.345 0.046 0.000 1.191 181 W CB 0.719 30.205 29.460 0.043 0.000 1.389 181 W HN 1.351 nan 8.180 nan 0.000 0.561 182 S N 1.051 116.961 115.700 0.350 0.000 2.614 182 S HA 0.643 5.113 4.470 -0.001 0.000 0.280 182 S C -1.126 173.571 174.600 0.161 0.000 1.111 182 S CA 0.154 58.497 58.200 0.238 0.000 0.847 182 S CB -0.079 63.188 63.200 0.112 0.000 1.079 182 S HN 1.560 nan 8.310 nan 0.000 0.452 186 D N 0.567 120.974 120.400 0.012 0.000 2.800 186 D HA -0.172 4.467 4.640 -0.001 0.000 0.232 186 D C -0.517 175.788 176.300 0.007 0.000 1.137 186 D CA 1.497 55.500 54.000 0.005 0.000 0.718 186 D CB -1.979 38.824 40.800 0.004 0.000 1.084 186 D HN 0.686 nan 8.370 nan 0.000 0.432 187 F N -0.614 119.345 119.950 0.014 0.000 2.605 187 F HA 0.697 5.224 4.527 -0.001 0.000 0.320 187 F C -0.693 175.122 175.800 0.025 0.000 1.159 187 F CA -0.451 57.561 58.000 0.020 0.000 0.999 187 F CB 1.698 40.720 39.000 0.036 0.000 1.258 187 F HN 0.314 nan 8.300 nan 0.000 0.464 188 A N 0.660 123.492 122.820 0.020 0.000 2.517 188 A HA 0.657 4.977 4.320 -0.001 0.000 0.297 188 A C 0.972 178.577 177.584 0.035 0.000 1.050 188 A CA 0.179 52.232 52.037 0.027 0.000 0.694 188 A CB 0.600 19.603 19.000 0.006 0.000 1.277 188 A HN 2.819 nan 8.150 nan 0.000 0.400 189 C N 1.132 120.473 119.300 0.068 0.000 2.402 189 C HA 0.274 4.733 4.460 -0.001 0.000 0.301 189 C C 1.720 176.768 174.990 0.096 0.000 1.455 189 C CA 1.962 61.037 59.018 0.096 0.000 1.787 189 C CB -1.408 26.417 27.740 0.140 0.000 1.726 189 C HN 1.453 nan 8.230 nan 0.000 0.565 190 A N 0.320 123.163 122.820 0.038 0.000 2.545 190 A HA 0.399 4.718 4.320 -0.001 0.000 0.277 190 A C 0.730 178.242 177.584 -0.120 0.000 1.301 190 A CA 0.456 52.456 52.037 -0.061 0.000 0.935 190 A CB -0.912 17.982 19.000 -0.177 0.000 1.093 190 A HN 0.959 nan 8.150 nan 0.000 0.519 191 N N -2.415 116.247 118.700 -0.063 0.000 2.498 191 N HA 0.319 5.059 4.740 -0.001 0.000 0.272 191 N C -0.067 175.410 175.510 -0.054 0.000 1.534 191 N CA 0.263 53.270 53.050 -0.073 0.000 0.873 191 N CB 0.536 38.984 38.487 -0.065 0.000 1.415 191 N HN 0.117 nan 8.380 nan 0.000 0.496 192 A N 0.344 123.132 122.820 -0.053 0.000 3.041 192 A HA 0.538 4.857 4.320 -0.001 0.000 0.307 192 A C -0.427 177.112 177.584 -0.074 0.000 1.116 192 A CA -0.373 51.632 52.037 -0.053 0.000 1.001 192 A CB -0.737 18.240 19.000 -0.039 0.000 1.112 192 A HN 0.439 nan 8.150 nan 0.000 0.556 193 F N -0.216 119.685 119.950 -0.082 0.000 2.325 193 F HA 0.580 5.107 4.527 -0.001 0.000 0.369 193 F C 0.625 176.383 175.800 -0.070 0.000 1.095 193 F CA -0.270 57.673 58.000 -0.094 0.000 1.082 193 F CB -0.380 38.552 39.000 -0.113 0.000 1.289 193 F HN 0.573 nan 8.300 nan 0.000 0.462 194 N N 1.211 119.875 118.700 -0.060 0.000 2.353 194 N HA 0.274 5.013 4.740 -0.001 0.000 0.185 194 N C 0.135 175.620 175.510 -0.043 0.000 1.098 194 N CA 0.897 53.919 53.050 -0.047 0.000 0.872 194 N CB 0.120 38.582 38.487 -0.041 0.000 0.970 194 N HN 0.914 nan 8.380 nan 0.000 0.467 195 N N -0.682 117.989 118.700 -0.049 0.000 2.542 195 N HA 0.206 4.946 4.740 -0.001 0.000 0.288 195 N C -0.800 174.679 175.510 -0.050 0.000 1.115 195 N CA 0.205 53.229 53.050 -0.042 0.000 0.924 195 N CB 1.210 39.677 38.487 -0.033 0.000 1.526 195 N HN 0.155 nan 8.380 nan 0.000 0.515 196 S N 0.679 116.353 115.700 -0.044 0.000 4.234 196 S HA 0.220 4.690 4.470 -0.001 0.000 0.500 196 S C 0.535 175.101 174.600 -0.056 0.000 1.062 196 S CA 0.396 58.570 58.200 -0.043 0.000 0.852 196 S CB -1.318 61.865 63.200 -0.029 0.000 1.045 196 S HN 1.742 nan 8.310 nan 0.000 0.429 197 I N 1.581 122.114 120.570 -0.062 0.000 2.686 197 I HA 0.573 4.743 4.170 -0.001 0.000 0.280 197 I C 0.064 176.152 176.117 -0.048 0.000 1.322 197 I CA -0.974 60.281 61.300 -0.075 0.000 1.107 197 I CB 0.138 38.038 38.000 -0.166 0.000 1.366 197 I HN 2.049 nan 8.210 nan 0.000 0.443 198 I N 2.534 123.106 120.570 0.003 0.000 3.473 198 I HA -0.143 4.026 4.170 -0.001 0.000 0.126 198 I C -1.946 174.193 176.117 0.037 0.000 0.969 198 I CA 0.366 61.686 61.300 0.033 0.000 2.751 198 I CB -0.442 37.601 38.000 0.073 0.000 1.106 198 I HN 0.473 nan 8.210 nan 0.000 0.344 199 P HA -0.001 nan 4.420 nan 0.000 0.245 199 P C 0.934 178.277 177.300 0.071 0.000 1.203 199 P CA 0.642 63.773 63.100 0.053 0.000 0.792 199 P CB 0.216 31.934 31.700 0.031 0.000 0.997 200 E N 0.935 121.167 120.200 0.053 0.000 2.463 200 E HA 0.010 4.359 4.350 -0.001 0.000 0.191 200 E C -0.017 176.595 176.600 0.019 0.000 1.083 200 E CA -0.001 56.425 56.400 0.043 0.000 0.872 200 E CB -0.580 29.144 29.700 0.039 0.000 0.966 200 E HN 0.259 nan 8.360 nan 0.000 0.491 201 D N -0.018 120.388 120.400 0.010 0.000 2.368 201 D HA 0.127 4.766 4.640 -0.001 0.000 0.240 201 D C 0.090 176.200 176.300 -0.316 0.000 1.169 201 D CA 0.232 54.111 54.000 -0.201 0.000 0.906 201 D CB 0.787 41.372 40.800 -0.359 0.000 1.187 201 D HN 0.020 nan 8.370 nan 0.000 0.435 202 T N -0.379 113.819 114.554 -0.594 0.000 2.936 202 T HA 0.763 5.113 4.350 -0.001 0.000 0.282 202 T C -0.848 173.315 174.700 -0.895 0.000 1.003 202 T CA -0.005 61.832 62.100 -0.438 0.000 1.005 202 T CB 0.584 69.267 68.868 -0.309 0.000 1.097 202 T HN 0.453 nan 8.240 nan 0.000 0.532 203 F N 0.000 119.895 119.950 -0.092 0.000 2.286 203 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 203 F CA 0.000 57.954 58.000 -0.077 0.000 1.383 203 F CB 0.000 38.967 39.000 -0.055 0.000 1.145 203 F HN 0.000 nan 8.300 nan 0.000 0.574