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 4std_1_A DATA FIRST_RESID 9 DATA SEQUENCE GEITFSDYLG LMTCVYEWAD SYDSKDWDRL RKVIAPTLRI DYRSFLDKLW DATA SEQUENCE EAMPAEEFVG MVSSKQVLGD PTLRTQHFIG GTRWEKVSED EVIGYHQLRV DATA SEQUENCE PHQRYKDTTM KEVTMKGHAH SANLHWYKKI DGVWKFAGLK PDIRWGEFDF DATA SEQUENCE DRIFEDGRET FGDK 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 9 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 9 G C 0.000 174.933 174.900 0.055 0.000 0.946 9 G CA 0.000 45.130 45.100 0.051 0.000 0.502 10 E N -0.562 119.667 120.200 0.048 0.000 2.244 10 E HA 0.642 4.992 4.350 0.000 0.000 0.266 10 E C 0.388 177.011 176.600 0.037 0.000 0.914 10 E CA -1.043 55.383 56.400 0.044 0.000 0.794 10 E CB 2.400 32.120 29.700 0.033 0.000 1.210 10 E HN 0.876 nan 8.360 nan 0.000 0.414 11 I N -0.456 120.123 120.570 0.015 0.000 3.112 11 I HA 0.171 4.341 4.170 0.000 0.000 0.284 11 I C 0.406 176.532 176.117 0.015 0.000 1.227 11 I CA -0.567 60.728 61.300 -0.008 0.000 1.369 11 I CB 0.508 38.426 38.000 -0.137 0.000 1.376 11 I HN 0.671 nan 8.210 nan 0.000 0.608 12 T N 0.881 115.460 114.554 0.041 0.000 2.881 12 T HA 0.248 4.599 4.350 0.000 0.000 0.278 12 T C 0.531 175.293 174.700 0.103 0.000 0.982 12 T CA -0.435 61.712 62.100 0.078 0.000 0.989 12 T CB 1.167 70.088 68.868 0.089 0.000 1.058 12 T HN 0.643 nan 8.240 nan 0.000 0.529 13 F N 0.980 120.932 119.950 0.004 0.000 2.216 13 F HA 0.011 4.538 4.527 0.000 0.000 0.300 13 F C 2.500 178.339 175.800 0.064 0.000 1.085 13 F CA 1.247 59.265 58.000 0.031 0.000 1.326 13 F CB -1.011 38.001 39.000 0.020 0.000 1.027 13 F HN 0.589 nan 8.300 nan 0.000 0.497 14 S N 0.231 115.856 115.700 -0.125 0.000 2.356 14 S HA -0.194 4.276 4.470 0.000 0.000 0.223 14 S C 1.657 176.174 174.600 -0.139 0.000 1.032 14 S CA 1.453 59.544 58.200 -0.182 0.000 1.005 14 S CB -0.422 62.760 63.200 -0.031 0.000 0.867 14 S HN 0.425 nan 8.310 nan 0.000 0.449 15 D N 0.152 120.532 120.400 -0.033 0.000 2.104 15 D HA -0.124 4.516 4.640 0.000 0.000 0.194 15 D C 1.644 177.691 176.300 -0.422 0.000 0.994 15 D CA 1.071 55.033 54.000 -0.063 0.000 0.830 15 D CB -0.484 40.280 40.800 -0.060 0.000 0.959 15 D HN 0.419 nan 8.370 nan 0.000 0.452 16 Y N 1.605 121.599 120.300 -0.509 0.000 2.081 16 Y HA -0.230 4.320 4.550 0.000 0.000 0.280 16 Y C 2.312 177.913 175.900 -0.499 0.000 1.163 16 Y CA 1.396 59.140 58.100 -0.593 0.000 1.135 16 Y CB -0.681 37.597 38.460 -0.304 0.000 0.970 16 Y HN -0.064 nan 8.280 nan 0.000 0.498 17 L N -0.719 120.172 121.223 -0.553 0.000 2.012 17 L HA -0.220 4.120 4.340 0.000 0.000 0.210 17 L C 2.735 179.388 176.870 -0.361 0.000 1.073 17 L CA 1.484 56.020 54.840 -0.507 0.000 0.748 17 L CB -1.323 40.446 42.059 -0.484 0.000 0.891 17 L HN 0.417 nan 8.230 nan 0.000 0.431 18 G N -0.113 108.533 108.800 -0.258 0.000 2.418 18 G HA2 -0.202 3.758 3.960 0.000 0.000 0.217 18 G HA3 -0.202 3.758 3.960 0.000 0.000 0.217 18 G C 1.638 176.434 174.900 -0.172 0.000 1.158 18 G CA 0.525 45.575 45.100 -0.083 0.000 0.771 18 G HN 0.224 nan 8.290 nan 0.000 0.545 19 L N -0.278 120.639 121.223 -0.510 0.000 2.093 19 L HA 0.009 4.349 4.340 0.000 0.000 0.208 19 L C 3.091 179.699 176.870 -0.438 0.000 1.085 19 L CA 0.810 55.200 54.840 -0.749 0.000 0.755 19 L CB -0.261 40.879 42.059 -1.532 0.000 0.904 19 L HN 0.217 nan 8.230 nan 0.000 0.435 20 M N -1.036 118.304 119.600 -0.433 0.000 2.099 20 M HA -0.181 4.299 4.480 0.000 0.000 0.262 20 M C 2.337 178.607 176.300 -0.050 0.000 1.067 20 M CA 1.875 57.052 55.300 -0.205 0.000 1.124 20 M CB -0.560 31.816 32.600 -0.373 0.000 1.353 20 M HN 0.215 nan 8.290 nan 0.000 0.410 21 T N -0.130 114.373 114.554 -0.086 0.000 2.720 21 T HA -0.217 4.133 4.350 0.000 0.000 0.268 21 T C 1.870 176.646 174.700 0.127 0.000 1.037 21 T CA 1.514 63.623 62.100 0.014 0.000 1.144 21 T CB -0.598 68.259 68.868 -0.019 0.000 0.864 21 T HN 0.551 nan 8.240 nan 0.000 0.444 22 C N 0.684 120.056 119.300 0.121 0.000 2.436 22 C HA 0.019 4.479 4.460 0.000 0.000 0.277 22 C C 2.775 177.948 174.990 0.305 0.000 1.241 22 C CA 0.735 59.896 59.018 0.238 0.000 1.721 22 C CB -1.249 26.672 27.740 0.301 0.000 2.043 22 C HN 0.385 nan 8.230 nan 0.000 0.472 23 V N -0.196 119.893 119.914 0.292 0.000 2.515 23 V HA -0.120 4.000 4.120 0.000 0.000 0.250 23 V C 2.013 178.251 176.094 0.241 0.000 1.058 23 V CA 2.290 64.774 62.300 0.306 0.000 1.064 23 V CB -0.915 31.014 31.823 0.176 0.000 0.675 23 V HN 0.761 nan 8.190 nan 0.000 0.461 24 Y N 1.058 121.405 120.300 0.079 0.000 2.163 24 Y HA -0.164 4.386 4.550 0.000 0.000 0.288 24 Y C 2.541 178.448 175.900 0.012 0.000 1.136 24 Y CA 2.245 60.355 58.100 0.017 0.000 1.147 24 Y CB -0.097 38.353 38.460 -0.017 0.000 0.987 24 Y HN 0.282 nan 8.280 nan 0.000 0.509 25 E N -0.423 119.871 120.200 0.157 0.000 2.110 25 E HA -0.258 4.092 4.350 0.000 0.000 0.193 25 E C 1.877 178.460 176.600 -0.029 0.000 0.988 25 E CA 1.400 57.846 56.400 0.076 0.000 0.804 25 E CB -0.976 28.825 29.700 0.168 0.000 0.745 25 E HN 0.771 nan 8.360 nan 0.000 0.458 26 W N 1.871 123.065 121.300 -0.176 0.000 2.354 26 W HA -0.188 4.472 4.660 0.000 0.000 0.315 26 W C 2.393 178.605 176.519 -0.512 0.000 1.206 26 W CA 2.512 59.641 57.345 -0.360 0.000 1.290 26 W CB -0.563 28.531 29.460 -0.610 0.000 1.152 26 W HN 0.022 nan 8.180 nan 0.000 0.489 27 A N 0.056 122.452 122.820 -0.707 0.000 1.858 27 A HA -0.237 4.083 4.320 0.000 0.000 0.216 27 A C 1.783 178.969 177.584 -0.664 0.000 1.190 27 A CA 2.295 53.735 52.037 -0.995 0.000 0.617 27 A CB -1.356 17.376 19.000 -0.447 0.000 0.827 27 A HN 0.378 nan 8.150 nan 0.000 0.443 28 D N -0.379 119.682 120.400 -0.565 0.000 2.144 28 D HA -0.123 4.517 4.640 0.000 0.000 0.200 28 D C 2.393 178.521 176.300 -0.287 0.000 0.978 28 D CA 1.691 55.429 54.000 -0.436 0.000 0.833 28 D CB -0.033 40.424 40.800 -0.572 0.000 0.961 28 D HN 0.503 nan 8.370 nan 0.000 0.470 29 S N -0.855 114.694 115.700 -0.253 0.000 2.382 29 S HA -0.227 4.243 4.470 0.000 0.000 0.228 29 S C 2.037 176.524 174.600 -0.187 0.000 1.027 29 S CA 0.726 58.819 58.200 -0.179 0.000 0.991 29 S CB -0.866 62.303 63.200 -0.051 0.000 0.823 29 S HN 0.237 nan 8.310 nan 0.000 0.469 30 Y N 2.810 122.868 120.300 -0.403 0.000 2.128 30 Y HA -0.070 4.480 4.550 0.000 0.000 0.284 30 Y C 2.425 178.185 175.900 -0.234 0.000 1.154 30 Y CA 0.960 58.868 58.100 -0.319 0.000 1.149 30 Y CB -0.934 37.105 38.460 -0.702 0.000 0.976 30 Y HN 0.286 nan 8.280 nan 0.000 0.505 31 D N -1.014 119.361 120.400 -0.042 0.000 2.144 31 D HA -0.118 4.522 4.640 0.000 0.000 0.200 31 D C 2.146 178.374 176.300 -0.120 0.000 0.978 31 D CA 1.716 55.691 54.000 -0.042 0.000 0.833 31 D CB -0.468 40.299 40.800 -0.055 0.000 0.961 31 D HN 0.391 nan 8.370 nan 0.000 0.470 32 S N -0.264 115.319 115.700 -0.195 0.000 2.593 32 S HA 0.048 4.518 4.470 0.000 0.000 0.217 32 S C 0.764 175.148 174.600 -0.360 0.000 0.966 32 S CA -0.117 57.951 58.200 -0.220 0.000 0.914 32 S CB -0.013 63.073 63.200 -0.189 0.000 0.776 32 S HN 0.128 nan 8.310 nan 0.000 0.523 33 K N 0.912 120.984 120.400 -0.547 0.000 3.071 33 K HA -0.154 4.166 4.320 0.000 0.000 0.265 33 K C -0.908 174.848 176.600 -1.406 0.000 1.060 33 K CA 0.894 56.550 56.287 -1.052 0.000 0.767 33 K CB -1.503 30.708 32.500 -0.482 0.000 1.241 33 K HN 0.447 nan 8.250 nan 0.000 0.486 34 D N -0.183 119.592 120.400 -1.042 0.000 2.499 34 D HA 0.131 4.771 4.640 0.000 0.000 0.225 34 D C 0.547 176.547 176.300 -0.500 0.000 1.124 34 D CA -0.551 53.057 54.000 -0.654 0.000 0.938 34 D CB 0.040 40.646 40.800 -0.323 0.000 1.014 34 D HN 0.242 nan 8.370 nan 0.000 0.517 35 W N 1.652 122.925 121.300 -0.044 0.000 2.402 35 W HA -0.076 4.584 4.660 -0.000 0.000 0.286 35 W C 1.505 178.021 176.519 -0.005 0.000 1.221 35 W CA -0.267 57.053 57.345 -0.043 0.000 1.257 35 W CB 0.228 29.650 29.460 -0.062 0.000 1.120 35 W HN 0.256 nan 8.180 nan 0.000 0.551 36 D N -0.113 120.378 120.400 0.151 0.000 2.264 36 D HA -0.122 4.518 4.640 0.000 0.000 0.208 36 D C 1.974 178.328 176.300 0.090 0.000 0.966 36 D CA 1.012 55.077 54.000 0.108 0.000 0.864 36 D CB -0.336 40.499 40.800 0.058 0.000 0.933 36 D HN 0.142 nan 8.370 nan 0.000 0.499 37 R N -0.143 120.393 120.500 0.060 0.000 2.161 37 R HA 0.016 4.356 4.340 0.000 0.000 0.213 37 R C 1.896 178.262 176.300 0.111 0.000 1.055 37 R CA 0.285 56.417 56.100 0.055 0.000 0.996 37 R CB -0.046 30.249 30.300 -0.009 0.000 0.901 37 R HN 0.089 nan 8.270 nan 0.000 0.456 38 L N 0.975 122.299 121.223 0.169 0.000 2.072 38 L HA -0.001 4.339 4.340 0.000 0.000 0.205 38 L C 1.911 178.941 176.870 0.265 0.000 1.079 38 L CA 1.612 56.605 54.840 0.255 0.000 0.752 38 L CB -0.261 42.024 42.059 0.376 0.000 0.906 38 L HN 0.013 nan 8.230 nan 0.000 0.436 39 R N -0.344 120.291 120.500 0.226 0.000 2.120 39 R HA -0.128 4.212 4.340 0.000 0.000 0.234 39 R C 2.013 178.414 176.300 0.170 0.000 1.123 39 R CA 1.285 57.503 56.100 0.197 0.000 0.975 39 R CB -0.261 30.132 30.300 0.154 0.000 0.866 39 R HN 0.369 nan 8.270 nan 0.000 0.446 40 K N 0.458 120.948 120.400 0.150 0.000 2.439 40 K HA -0.040 4.280 4.320 0.000 0.000 0.197 40 K C 1.514 178.203 176.600 0.150 0.000 1.041 40 K CA 1.092 57.456 56.287 0.128 0.000 0.970 40 K CB 0.460 33.021 32.500 0.101 0.000 0.773 40 K HN 0.197 nan 8.250 nan 0.000 0.479 41 V N -1.720 118.313 119.914 0.198 0.000 3.432 41 V HA 0.246 4.366 4.120 0.000 0.000 0.298 41 V C 0.504 176.781 176.094 0.304 0.000 1.464 41 V CA -0.653 61.790 62.300 0.238 0.000 1.046 41 V CB -0.507 31.466 31.823 0.251 0.000 0.887 41 V HN 0.117 nan 8.190 nan 0.000 0.441 42 I N -0.217 120.534 120.570 0.301 0.000 2.664 42 I HA 0.920 5.090 4.170 0.000 0.000 0.308 42 I C 0.475 176.707 176.117 0.191 0.000 0.984 42 I CA -0.468 61.026 61.300 0.323 0.000 1.213 42 I CB 1.535 39.777 38.000 0.403 0.000 1.379 42 I HN 0.082 nan 8.210 nan 0.000 0.501 43 A N 5.014 127.903 122.820 0.116 0.000 2.272 43 A HA 0.563 4.883 4.320 0.000 0.000 0.275 43 A C -1.481 176.118 177.584 0.025 0.000 1.096 43 A CA -1.453 50.610 52.037 0.045 0.000 0.822 43 A CB -0.343 18.649 19.000 -0.014 0.000 1.088 43 A HN 0.782 nan 8.150 nan 0.000 0.495 44 P HA -0.012 nan 4.420 nan 0.000 0.219 44 P C 0.277 177.563 177.300 -0.023 0.000 1.150 44 P CA 1.306 64.407 63.100 0.003 0.000 0.814 44 P CB 0.091 31.789 31.700 -0.004 0.000 0.787 45 T N 0.806 115.323 114.554 -0.061 0.000 2.881 45 T HA 0.579 4.929 4.350 0.000 0.000 0.290 45 T C -0.599 173.999 174.700 -0.171 0.000 1.000 45 T CA -0.371 61.670 62.100 -0.097 0.000 0.978 45 T CB 1.502 70.317 68.868 -0.088 0.000 0.997 45 T HN -0.225 nan 8.240 nan 0.000 0.443 46 L N 1.926 123.012 121.223 -0.228 0.000 2.370 46 L HA 0.624 4.964 4.340 0.000 0.000 0.266 46 L C 0.115 176.793 176.870 -0.321 0.000 1.002 46 L CA -0.886 53.742 54.840 -0.352 0.000 0.818 46 L CB 1.802 43.519 42.059 -0.569 0.000 1.325 46 L HN 0.468 nan 8.230 nan 0.000 0.418 47 R N 2.831 123.109 120.500 -0.370 0.000 2.196 47 R HA 0.487 4.827 4.340 0.000 0.000 0.340 47 R C -1.107 175.087 176.300 -0.176 0.000 1.043 47 R CA -0.434 55.457 56.100 -0.347 0.000 0.883 47 R CB 0.386 30.242 30.300 -0.740 0.000 1.078 47 R HN 0.475 nan 8.270 nan 0.000 0.462 48 I N 4.591 125.108 120.570 -0.089 0.000 2.361 48 I HA 0.130 4.301 4.170 0.000 0.000 0.282 48 I C -0.321 175.808 176.117 0.019 0.000 1.075 48 I CA -0.494 60.754 61.300 -0.087 0.000 1.205 48 I CB 0.826 38.675 38.000 -0.252 0.000 1.406 48 I HN 0.570 nan 8.210 nan 0.000 0.481 49 D N 6.196 126.682 120.400 0.142 0.000 2.479 49 D HA 0.132 4.772 4.640 0.000 0.000 0.218 49 D C -0.242 176.263 176.300 0.341 0.000 1.131 49 D CA -0.240 53.889 54.000 0.215 0.000 0.916 49 D CB 0.410 41.411 40.800 0.335 0.000 1.022 49 D HN 0.200 nan 8.370 nan 0.000 0.515 50 Y N 2.088 122.461 120.300 0.120 0.000 2.801 50 Y HA 0.253 4.803 4.550 0.000 0.000 0.318 50 Y C 1.788 177.533 175.900 -0.259 0.000 1.073 50 Y CA -0.539 57.451 58.100 -0.184 0.000 1.360 50 Y CB -0.070 38.166 38.460 -0.372 0.000 1.220 50 Y HN 0.267 nan 8.280 nan 0.000 0.536 51 R N -0.945 119.601 120.500 0.077 0.000 2.237 51 R HA -0.115 4.225 4.340 0.000 0.000 0.219 51 R C 2.387 178.730 176.300 0.070 0.000 1.080 51 R CA 1.098 57.219 56.100 0.036 0.000 0.995 51 R CB 0.113 30.445 30.300 0.054 0.000 0.875 51 R HN 0.186 nan 8.270 nan 0.000 0.462 52 S N 0.628 116.416 115.700 0.146 0.000 2.345 52 S HA -0.128 4.342 4.470 0.000 0.000 0.220 52 S C 1.512 176.300 174.600 0.313 0.000 1.031 52 S CA 1.298 59.655 58.200 0.262 0.000 0.996 52 S CB -0.006 63.440 63.200 0.410 0.000 0.882 52 S HN 0.430 nan 8.310 nan 0.000 0.445 53 F N -0.972 119.091 119.950 0.188 0.000 2.727 53 F HA 0.542 5.069 4.527 0.000 0.000 0.302 53 F C 1.414 177.293 175.800 0.132 0.000 1.107 53 F CA -0.287 57.808 58.000 0.158 0.000 1.277 53 F CB -0.038 39.066 39.000 0.173 0.000 1.079 53 F HN 0.102 nan 8.300 nan 0.000 0.594 54 L N 0.082 121.127 121.223 -0.296 0.000 2.701 54 L HA 0.211 4.551 4.340 0.000 0.000 0.238 54 L C 0.044 176.880 176.870 -0.056 0.000 1.106 54 L CA 0.202 54.969 54.840 -0.121 0.000 0.898 54 L CB -0.009 41.978 42.059 -0.119 0.000 1.188 54 L HN -0.024 nan 8.230 nan 0.000 0.508 55 D N 1.548 121.912 120.400 -0.060 0.000 2.870 55 D HA -0.177 4.463 4.640 0.000 0.000 0.228 55 D C 0.014 176.248 176.300 -0.110 0.000 1.147 55 D CA 1.106 55.079 54.000 -0.045 0.000 0.757 55 D CB -0.753 40.037 40.800 -0.017 0.000 1.091 55 D HN 0.351 nan 8.370 nan 0.000 0.429 56 K N -0.327 119.973 120.400 -0.165 0.000 2.464 56 K HA 0.645 4.965 4.320 0.000 0.000 0.253 56 K C -0.878 175.487 176.600 -0.392 0.000 0.933 56 K CA -0.978 55.088 56.287 -0.369 0.000 0.801 56 K CB 2.671 34.810 32.500 -0.602 0.000 1.271 56 K HN -0.028 nan 8.250 nan 0.000 0.430 57 L N 1.716 122.654 121.223 -0.476 0.000 2.408 57 L HA 0.566 4.906 4.340 0.000 0.000 0.268 57 L C -1.895 174.760 176.870 -0.359 0.000 0.986 57 L CA -0.256 54.421 54.840 -0.271 0.000 0.820 57 L CB 1.299 43.280 42.059 -0.130 0.000 1.303 57 L HN 0.633 nan 8.230 nan 0.000 0.411 58 W N 5.618 126.836 121.300 -0.137 0.000 2.393 58 W HA 0.321 4.981 4.660 0.000 0.000 0.315 58 W C 0.623 177.048 176.519 -0.156 0.000 1.009 58 W CA -0.357 56.913 57.345 -0.126 0.000 1.313 58 W CB 1.732 31.116 29.460 -0.127 0.000 1.269 58 W HN 0.828 nan 8.180 nan 0.000 0.420 59 E N 2.068 122.284 120.200 0.027 0.000 2.427 59 E HA 0.183 4.533 4.350 0.000 0.000 0.196 59 E C 0.802 177.341 176.600 -0.101 0.000 1.028 59 E CA 0.479 56.831 56.400 -0.080 0.000 0.864 59 E CB 0.466 30.102 29.700 -0.107 0.000 0.813 59 E HN 0.197 nan 8.360 nan 0.000 0.514 60 A N 1.545 124.346 122.820 -0.032 0.000 3.307 60 A HA 0.304 4.624 4.320 0.000 0.000 0.289 60 A C -0.702 176.864 177.584 -0.030 0.000 1.138 60 A CA -0.562 51.437 52.037 -0.064 0.000 0.860 60 A CB 0.152 19.113 19.000 -0.064 0.000 1.318 60 A HN 0.222 nan 8.150 nan 0.000 0.551 61 M N 3.681 123.248 119.600 -0.056 0.000 2.120 61 M HA 0.332 4.812 4.480 0.000 0.000 0.354 61 M C -2.327 173.931 176.300 -0.070 0.000 1.287 61 M CA -1.893 53.365 55.300 -0.071 0.000 1.103 61 M CB 1.227 33.724 32.600 -0.172 0.000 1.623 61 M HN 0.309 nan 8.290 nan 0.000 0.471 62 P HA 0.077 nan 4.420 nan 0.000 0.272 62 P C -0.128 177.189 177.300 0.030 0.000 1.223 62 P CA 0.117 63.210 63.100 -0.011 0.000 0.784 62 P CB 0.592 32.292 31.700 -0.001 0.000 0.923 63 A N 3.779 126.628 122.820 0.048 0.000 1.893 63 A HA -0.286 4.034 4.320 0.000 0.000 0.222 63 A C 2.064 179.740 177.584 0.153 0.000 1.309 63 A CA 2.076 54.190 52.037 0.129 0.000 0.681 63 A CB -1.528 17.537 19.000 0.109 0.000 0.842 63 A HN 0.582 nan 8.150 nan 0.000 0.468 64 E N -0.778 119.468 120.200 0.077 0.000 2.118 64 E HA -0.212 4.138 4.350 0.000 0.000 0.195 64 E C 1.970 178.568 176.600 -0.004 0.000 0.992 64 E CA 1.318 57.738 56.400 0.034 0.000 0.804 64 E CB -0.443 29.268 29.700 0.019 0.000 0.741 64 E HN 0.869 nan 8.360 nan 0.000 0.458 65 E N -0.246 119.959 120.200 0.010 0.000 2.072 65 E HA -0.173 4.177 4.350 0.000 0.000 0.191 65 E C 1.970 178.537 176.600 -0.054 0.000 0.985 65 E CA 0.594 56.979 56.400 -0.024 0.000 0.801 65 E CB -0.153 29.534 29.700 -0.022 0.000 0.750 65 E HN 0.166 nan 8.360 nan 0.000 0.452 66 F N 1.237 121.089 119.950 -0.162 0.000 2.031 66 F HA -0.206 4.321 4.527 0.000 0.000 0.295 66 F C 2.109 177.788 175.800 -0.201 0.000 1.133 66 F CA 1.471 59.359 58.000 -0.187 0.000 1.188 66 F CB -0.761 38.185 39.000 -0.089 0.000 0.974 66 F HN -0.148 nan 8.300 nan 0.000 0.473 67 V N 0.907 120.631 119.914 -0.318 0.000 2.453 67 V HA -0.283 3.837 4.120 0.000 0.000 0.252 67 V C 2.706 178.457 176.094 -0.572 0.000 1.068 67 V CA 1.906 63.911 62.300 -0.490 0.000 1.070 67 V CB -1.793 29.927 31.823 -0.172 0.000 0.664 67 V HN 0.624 nan 8.190 nan 0.000 0.461 68 G N -1.303 107.282 108.800 -0.359 0.000 2.408 68 G HA2 -0.268 3.692 3.960 0.000 0.000 0.217 68 G HA3 -0.268 3.692 3.960 0.000 0.000 0.217 68 G C 1.586 176.273 174.900 -0.354 0.000 1.150 68 G CA 0.969 45.888 45.100 -0.302 0.000 0.776 68 G HN 0.442 nan 8.290 nan 0.000 0.542 69 M N 0.984 120.328 119.600 -0.427 0.000 2.077 69 M HA -0.069 4.411 4.480 0.000 0.000 0.261 69 M C 2.771 178.619 176.300 -0.752 0.000 1.070 69 M CA 1.984 56.921 55.300 -0.604 0.000 1.125 69 M CB -0.150 32.056 32.600 -0.657 0.000 1.339 69 M HN 0.174 nan 8.290 nan 0.000 0.409 70 V N -1.303 118.102 119.914 -0.847 0.000 2.407 70 V HA -0.155 3.965 4.120 0.000 0.000 0.248 70 V C 2.079 177.615 176.094 -0.930 0.000 1.055 70 V CA 2.124 63.888 62.300 -0.893 0.000 1.049 70 V CB -1.810 29.331 31.823 -1.137 0.000 0.662 70 V HN 0.691 nan 8.190 nan 0.000 0.455 71 S N 1.566 116.529 115.700 -1.228 0.000 2.561 71 S HA 0.057 4.527 4.470 0.000 0.000 0.225 71 S C 1.216 175.532 174.600 -0.473 0.000 0.977 71 S CA 0.318 57.761 58.200 -1.262 0.000 0.926 71 S CB -0.979 61.043 63.200 -1.963 0.000 0.769 71 S HN 1.096 nan 8.310 nan 0.000 0.533 72 S N 1.665 117.155 115.700 -0.349 0.000 2.579 72 S HA 0.268 4.738 4.470 0.000 0.000 0.275 72 S C 0.946 175.545 174.600 -0.003 0.000 1.345 72 S CA -0.793 57.350 58.200 -0.095 0.000 1.031 72 S CB 0.613 63.855 63.200 0.070 0.000 0.892 72 S HN 0.208 nan 8.310 nan 0.000 0.529 73 K N 1.348 121.783 120.400 0.059 0.000 2.360 73 K HA -0.050 4.270 4.320 0.000 0.000 0.201 73 K C 1.726 178.403 176.600 0.128 0.000 1.046 73 K CA 0.965 57.304 56.287 0.088 0.000 0.945 73 K CB -0.414 32.130 32.500 0.075 0.000 0.750 73 K HN 0.652 nan 8.250 nan 0.000 0.464 74 Q N 0.285 120.190 119.800 0.174 0.000 2.378 74 Q HA 0.021 4.361 4.340 0.000 0.000 0.205 74 Q C 1.698 177.864 176.000 0.276 0.000 0.954 74 Q CA 0.594 56.547 55.803 0.248 0.000 0.901 74 Q CB 0.198 29.180 28.738 0.406 0.000 0.981 74 Q HN 0.136 nan 8.270 nan 0.000 0.483 75 V N -0.715 119.298 119.914 0.165 0.000 5.190 75 V HA 0.082 4.202 4.120 0.000 0.000 0.160 75 V C 1.608 177.870 176.094 0.281 0.000 0.952 75 V CA -0.237 62.158 62.300 0.158 0.000 1.434 75 V CB -0.376 31.303 31.823 -0.241 0.000 2.359 75 V HN 0.030 nan 8.190 nan 0.000 0.356 76 L N 0.870 122.156 121.223 0.104 0.000 2.607 76 L HA 0.274 4.614 4.340 0.000 0.000 0.228 76 L C 2.171 179.185 176.870 0.239 0.000 1.123 76 L CA 0.894 55.852 54.840 0.198 0.000 0.890 76 L CB -0.499 41.662 42.059 0.170 0.000 1.103 76 L HN 0.669 nan 8.230 nan 0.000 0.468 77 G N -0.807 108.085 108.800 0.152 0.000 2.534 77 G HA2 -0.186 3.774 3.960 0.000 0.000 0.217 77 G HA3 -0.186 3.774 3.960 0.000 0.000 0.217 77 G C 0.457 175.451 174.900 0.157 0.000 1.128 77 G CA -0.097 45.119 45.100 0.193 0.000 0.784 77 G HN 0.231 nan 8.290 nan 0.000 0.542 78 D N 1.064 121.546 120.400 0.138 0.000 2.412 78 D HA 0.085 4.725 4.640 0.000 0.000 0.257 78 D C -0.671 175.691 176.300 0.104 0.000 1.217 78 D CA -2.092 51.974 54.000 0.110 0.000 0.897 78 D CB 1.709 42.571 40.800 0.105 0.000 1.132 78 D HN 0.108 nan 8.370 nan 0.000 0.493 79 P HA -0.099 nan 4.420 nan 0.000 0.223 79 P C 0.782 178.126 177.300 0.073 0.000 1.151 79 P CA 0.899 64.038 63.100 0.064 0.000 0.787 79 P CB 0.005 31.731 31.700 0.043 0.000 0.788 80 T N -3.217 111.393 114.554 0.093 0.000 3.188 80 T HA 0.265 4.615 4.350 0.000 0.000 0.250 80 T C 0.322 175.131 174.700 0.181 0.000 1.077 80 T CA -0.425 61.763 62.100 0.147 0.000 0.967 80 T CB -0.627 68.314 68.868 0.121 0.000 1.006 80 T HN -0.089 nan 8.240 nan 0.000 0.552 81 L N 2.081 123.382 121.223 0.130 0.000 2.325 81 L HA 0.685 5.025 4.340 0.000 0.000 0.281 81 L C -1.015 175.921 176.870 0.110 0.000 1.004 81 L CA -0.783 54.114 54.840 0.094 0.000 0.823 81 L CB 1.383 43.487 42.059 0.075 0.000 1.236 81 L HN -0.058 nan 8.230 nan 0.000 0.415 82 R N 2.832 123.386 120.500 0.089 0.000 2.664 82 R HA 0.837 5.177 4.340 0.000 0.000 0.286 82 R C -0.461 175.824 176.300 -0.025 0.000 0.967 82 R CA -0.453 55.686 56.100 0.064 0.000 0.933 82 R CB 1.704 32.079 30.300 0.126 0.000 1.146 82 R HN 0.831 nan 8.270 nan 0.000 0.468 83 T N -2.008 112.507 114.554 -0.065 0.000 2.787 83 T HA 0.466 4.816 4.350 0.000 0.000 0.297 83 T C -0.970 173.604 174.700 -0.209 0.000 1.221 83 T CA -0.902 61.061 62.100 -0.228 0.000 1.006 83 T CB 2.426 71.152 68.868 -0.236 0.000 1.328 83 T HN 0.397 nan 8.240 nan 0.000 0.509 84 Q N 0.476 120.063 119.800 -0.354 0.000 2.374 84 Q HA 0.264 4.604 4.340 0.000 0.000 0.250 84 Q C -1.681 174.134 176.000 -0.308 0.000 0.918 84 Q CA -0.489 55.182 55.803 -0.219 0.000 0.778 84 Q CB 0.862 29.500 28.738 -0.166 0.000 1.328 84 Q HN 0.897 nan 8.270 nan 0.000 0.445 85 H N 3.274 122.256 119.070 -0.146 0.000 2.855 85 H HA 0.178 4.734 4.556 0.000 0.000 0.238 85 H C -0.942 174.343 175.328 -0.071 0.000 1.847 85 H CA 0.007 55.960 56.048 -0.157 0.000 1.368 85 H CB -0.269 29.266 29.762 -0.378 0.000 1.758 85 H HN 0.366 nan 8.280 nan 0.000 0.546 86 F N 2.273 122.145 119.950 -0.130 0.000 2.506 86 F HA 0.153 4.680 4.527 0.000 0.000 0.371 86 F C 0.088 175.873 175.800 -0.024 0.000 1.078 86 F CA -0.623 57.328 58.000 -0.082 0.000 1.195 86 F CB 0.088 39.024 39.000 -0.107 0.000 1.099 86 F HN 0.300 nan 8.300 nan 0.000 0.548 87 I N 6.282 126.625 120.570 -0.377 0.000 2.315 87 I HA 0.346 4.516 4.170 0.000 0.000 0.291 87 I C 0.800 176.755 176.117 -0.271 0.000 1.006 87 I CA -0.078 61.087 61.300 -0.225 0.000 1.265 87 I CB 0.818 38.708 38.000 -0.183 0.000 1.387 87 I HN 0.713 nan 8.210 nan 0.000 0.475 88 G N 4.067 112.814 108.800 -0.089 0.000 3.365 88 G HA2 0.440 4.400 3.960 0.000 0.000 0.185 88 G HA3 0.440 4.400 3.960 0.000 0.000 0.185 88 G C 0.331 175.224 174.900 -0.011 0.000 1.565 88 G CA -0.401 44.679 45.100 -0.034 0.000 0.984 88 G HN 0.684 nan 8.290 nan 0.000 0.604 89 G N -0.411 108.394 108.800 0.009 0.000 2.380 89 G HA2 0.434 4.394 3.960 0.000 0.000 0.242 89 G HA3 0.434 4.394 3.960 0.000 0.000 0.242 89 G C -0.466 174.410 174.900 -0.041 0.000 1.298 89 G CA 0.376 45.473 45.100 -0.005 0.000 0.878 89 G HN 0.444 nan 8.290 nan 0.000 0.542 90 T N 1.634 116.142 114.554 -0.077 0.000 2.876 90 T HA 0.574 4.924 4.350 0.000 0.000 0.289 90 T C -0.116 174.384 174.700 -0.333 0.000 1.014 90 T CA -0.579 61.373 62.100 -0.246 0.000 0.986 90 T CB 1.866 70.596 68.868 -0.230 0.000 1.021 90 T HN 0.621 nan 8.240 nan 0.000 0.458 91 R N 1.600 121.819 120.500 -0.468 0.000 2.561 91 R HA 0.521 4.861 4.340 0.000 0.000 0.297 91 R C -1.769 174.321 176.300 -0.350 0.000 0.969 91 R CA -0.723 55.209 56.100 -0.280 0.000 0.879 91 R CB 1.282 31.503 30.300 -0.130 0.000 1.178 91 R HN 0.620 nan 8.270 nan 0.000 0.445 92 W N 2.487 123.812 121.300 0.042 0.000 2.520 92 W HA 0.416 5.076 4.660 0.000 0.000 0.323 92 W C -0.211 176.332 176.519 0.041 0.000 1.062 92 W CA -0.552 56.801 57.345 0.014 0.000 1.215 92 W CB 1.762 31.217 29.460 -0.009 0.000 1.340 92 W HN 0.325 nan 8.180 nan 0.000 0.516 93 E N 2.258 122.640 120.200 0.304 0.000 2.244 93 E HA 0.135 4.485 4.350 0.000 0.000 0.260 93 E C -0.888 175.813 176.600 0.169 0.000 0.884 93 E CA -1.024 55.503 56.400 0.212 0.000 0.777 93 E CB 1.717 31.556 29.700 0.233 0.000 1.197 93 E HN 0.254 nan 8.360 nan 0.000 0.416 94 K N 3.475 123.953 120.400 0.131 0.000 2.316 94 K HA 0.166 4.486 4.320 0.000 0.000 0.289 94 K C 0.451 177.129 176.600 0.130 0.000 1.070 94 K CA -0.157 56.199 56.287 0.115 0.000 0.928 94 K CB 0.824 33.380 32.500 0.093 0.000 1.039 94 K HN 0.293 nan 8.250 nan 0.000 0.480 95 V N 2.451 122.456 119.914 0.153 0.000 2.374 95 V HA -0.082 4.038 4.120 0.000 0.000 0.241 95 V C 0.837 177.007 176.094 0.126 0.000 1.034 95 V CA 1.437 63.823 62.300 0.143 0.000 1.037 95 V CB 0.089 32.012 31.823 0.166 0.000 0.682 95 V HN 0.946 nan 8.190 nan 0.000 0.463 96 S N -1.453 114.334 115.700 0.145 0.000 2.903 96 S HA 0.420 4.890 4.470 0.000 0.000 0.314 96 S C 0.401 175.089 174.600 0.147 0.000 1.177 96 S CA -0.317 57.955 58.200 0.120 0.000 0.859 96 S CB 1.750 65.007 63.200 0.095 0.000 1.265 96 S HN 0.023 nan 8.310 nan 0.000 0.584 97 E N 1.187 121.453 120.200 0.110 0.000 2.347 97 E HA 0.016 4.366 4.350 0.000 0.000 0.196 97 E C 0.640 177.306 176.600 0.110 0.000 1.008 97 E CA 1.486 57.950 56.400 0.106 0.000 0.852 97 E CB -0.027 29.706 29.700 0.054 0.000 0.783 97 E HN 0.658 nan 8.360 nan 0.000 0.505 98 D N -1.316 119.149 120.400 0.108 0.000 2.556 98 D HA 0.038 4.678 4.640 0.000 0.000 0.237 98 D C -0.451 175.974 176.300 0.210 0.000 1.296 98 D CA -0.069 53.943 54.000 0.020 0.000 0.807 98 D CB 0.128 40.884 40.800 -0.074 0.000 1.084 98 D HN 0.009 nan 8.370 nan 0.000 0.510 99 E N 0.325 120.729 120.200 0.340 0.000 2.234 99 E HA 0.574 4.924 4.350 0.000 0.000 0.266 99 E C -1.285 175.539 176.600 0.373 0.000 0.877 99 E CA -0.900 55.725 56.400 0.375 0.000 0.758 99 E CB 3.174 33.005 29.700 0.218 0.000 1.170 99 E HN -0.108 nan 8.360 nan 0.000 0.415 100 V N 3.895 124.031 119.914 0.370 0.000 2.925 100 V HA 0.475 4.595 4.120 0.000 0.000 0.311 100 V C -0.609 175.670 176.094 0.308 0.000 1.104 100 V CA -0.682 61.737 62.300 0.198 0.000 0.954 100 V CB 2.157 33.861 31.823 -0.198 0.000 1.022 100 V HN 0.619 nan 8.190 nan 0.000 0.427 101 I N 2.344 123.048 120.570 0.222 0.000 2.441 101 I HA 0.715 4.885 4.170 0.000 0.000 0.295 101 I C 0.464 176.620 176.117 0.065 0.000 0.994 101 I CA -0.367 60.967 61.300 0.055 0.000 1.144 101 I CB 2.103 40.016 38.000 -0.145 0.000 1.314 101 I HN 0.753 nan 8.210 nan 0.000 0.445 102 G N 4.967 113.707 108.800 -0.099 0.000 2.530 102 G HA2 0.567 4.527 3.960 0.000 0.000 0.316 102 G HA3 0.567 4.527 3.960 0.000 0.000 0.316 102 G C -1.690 172.532 174.900 -1.130 0.000 1.298 102 G CA -0.251 44.502 45.100 -0.580 0.000 0.948 102 G HN 0.379 nan 8.290 nan 0.000 0.486 103 Y N 2.484 122.202 120.300 -0.970 0.000 2.385 103 Y HA 0.366 4.916 4.550 0.000 0.000 0.341 103 Y C 0.374 175.753 175.900 -0.868 0.000 0.965 103 Y CA -0.609 57.050 58.100 -0.734 0.000 1.180 103 Y CB 1.130 39.342 38.460 -0.413 0.000 1.139 103 Y HN 0.408 nan 8.280 nan 0.000 0.502 104 H N 3.022 121.926 119.070 -0.276 0.000 2.505 104 H HA 0.271 4.827 4.556 0.000 0.000 0.338 104 H C -0.638 174.607 175.328 -0.138 0.000 1.057 104 H CA -0.899 54.987 56.048 -0.270 0.000 1.202 104 H CB 1.436 30.952 29.762 -0.410 0.000 1.466 104 H HN 0.654 nan 8.280 nan 0.000 0.499 105 Q N 2.147 121.962 119.800 0.025 0.000 2.313 105 Q HA 0.287 4.627 4.340 0.000 0.000 0.266 105 Q C -0.646 175.384 176.000 0.050 0.000 0.989 105 Q CA -0.283 55.541 55.803 0.036 0.000 0.890 105 Q CB 1.256 30.016 28.738 0.037 0.000 1.200 105 Q HN 0.279 nan 8.270 nan 0.000 0.396 106 L N 2.565 123.818 121.223 0.051 0.000 2.410 106 L HA 0.444 4.784 4.340 0.000 0.000 0.270 106 L C -1.030 175.831 176.870 -0.015 0.000 0.983 106 L CA -0.224 54.646 54.840 0.050 0.000 0.822 106 L CB 1.908 44.027 42.059 0.100 0.000 1.285 106 L HN 0.465 nan 8.230 nan 0.000 0.409 107 R N 3.837 124.327 120.500 -0.017 0.000 2.451 107 R HA 0.688 5.028 4.340 0.000 0.000 0.307 107 R C -2.033 174.138 176.300 -0.215 0.000 0.965 107 R CA -0.454 55.555 56.100 -0.152 0.000 0.865 107 R CB 1.663 31.939 30.300 -0.039 0.000 1.174 107 R HN 0.429 nan 8.270 nan 0.000 0.455 108 V N 6.907 126.594 119.914 -0.377 0.000 2.357 108 V HA 0.365 4.485 4.120 0.000 0.000 0.281 108 V C -2.202 173.592 176.094 -0.500 0.000 1.015 108 V CA -1.635 60.377 62.300 -0.481 0.000 0.827 108 V CB 1.541 33.043 31.823 -0.535 0.000 1.018 108 V HN 0.650 nan 8.190 nan 0.000 0.432 109 P HA 0.434 nan 4.420 nan 0.000 0.285 109 P C -1.083 175.999 177.300 -0.363 0.000 1.259 109 P CA -0.218 62.590 63.100 -0.487 0.000 0.794 109 P CB 1.017 32.148 31.700 -0.947 0.000 0.940 110 H N 0.637 119.761 119.070 0.090 0.000 2.495 110 H HA 0.529 5.085 4.556 0.000 0.000 0.348 110 H C -0.133 175.167 175.328 -0.047 0.000 1.113 110 H CA -0.375 55.665 56.048 -0.014 0.000 1.195 110 H CB 1.934 31.682 29.762 -0.023 0.000 1.521 110 H HN 0.345 nan 8.280 nan 0.000 0.509 111 Q N 2.471 122.244 119.800 -0.046 0.000 2.275 111 Q HA 0.338 4.678 4.340 0.000 0.000 0.266 111 Q C -1.217 174.588 176.000 -0.325 0.000 1.002 111 Q CA -0.870 54.797 55.803 -0.227 0.000 0.761 111 Q CB 1.700 30.265 28.738 -0.287 0.000 1.255 111 Q HN 0.607 nan 8.270 nan 0.000 0.446 112 R N 3.279 123.570 120.500 -0.349 0.000 2.393 112 R HA 0.431 4.771 4.340 0.000 0.000 0.310 112 R C -1.329 174.760 176.300 -0.351 0.000 0.968 112 R CA -0.159 55.787 56.100 -0.256 0.000 0.867 112 R CB 0.823 31.030 30.300 -0.155 0.000 1.124 112 R HN 0.561 nan 8.270 nan 0.000 0.450 113 Y N 1.723 122.003 120.300 -0.035 0.000 2.565 113 Y HA 0.286 4.836 4.550 0.000 0.000 0.325 113 Y C 1.360 177.245 175.900 -0.025 0.000 1.221 113 Y CA -0.631 57.450 58.100 -0.031 0.000 1.316 113 Y CB 1.091 39.535 38.460 -0.027 0.000 1.404 113 Y HN 0.467 nan 8.280 nan 0.000 0.527 114 K N -0.309 120.187 120.400 0.161 0.000 2.211 114 K HA -0.000 4.320 4.320 0.000 0.000 0.201 114 K C -0.783 175.856 176.600 0.066 0.000 1.052 114 K CA 1.176 57.510 56.287 0.077 0.000 0.973 114 K CB 0.101 32.632 32.500 0.052 0.000 0.766 114 K HN 0.754 nan 8.250 nan 0.000 0.466 115 D N -2.548 117.894 120.400 0.069 0.000 2.652 115 D HA -0.005 4.635 4.640 0.000 0.000 0.285 115 D C 0.550 176.851 176.300 0.002 0.000 1.173 115 D CA -0.586 53.432 54.000 0.030 0.000 0.981 115 D CB 0.491 41.297 40.800 0.009 0.000 1.440 115 D HN -0.103 nan 8.370 nan 0.000 0.485 116 T N -3.685 110.858 114.554 -0.018 0.000 3.007 116 T HA -0.124 4.226 4.350 0.000 0.000 0.270 116 T C 1.601 176.239 174.700 -0.103 0.000 1.107 116 T CA 1.632 63.703 62.100 -0.049 0.000 1.118 116 T CB -1.006 67.844 68.868 -0.031 0.000 0.889 116 T HN 0.622 nan 8.240 nan 0.000 0.506 117 T N -0.056 114.441 114.554 -0.095 0.000 3.035 117 T HA 0.093 4.443 4.350 0.000 0.000 0.268 117 T C 1.315 175.894 174.700 -0.201 0.000 1.109 117 T CA 0.525 62.556 62.100 -0.114 0.000 1.119 117 T CB -0.897 67.930 68.868 -0.070 0.000 0.900 117 T HN 0.456 nan 8.240 nan 0.000 0.503 118 M N 0.030 119.454 119.600 -0.293 0.000 2.576 118 M HA -0.219 4.261 4.480 0.000 0.000 0.200 118 M C 0.742 176.848 176.300 -0.323 0.000 0.487 118 M CA 0.788 55.702 55.300 -0.644 0.000 0.553 118 M CB -1.351 30.575 32.600 -1.124 0.000 2.042 118 M HN 0.374 nan 8.290 nan 0.000 0.758 119 K N 0.457 120.795 120.400 -0.103 0.000 2.365 119 K HA 0.098 4.418 4.320 0.000 0.000 0.197 119 K C 0.691 177.326 176.600 0.059 0.000 1.042 119 K CA 0.632 56.906 56.287 -0.022 0.000 0.987 119 K CB 0.350 32.837 32.500 -0.020 0.000 0.779 119 K HN 0.520 nan 8.250 nan 0.000 0.484 120 E N 0.939 121.219 120.200 0.133 0.000 2.278 120 E HA 0.169 4.519 4.350 0.000 0.000 0.272 120 E C -1.441 175.286 176.600 0.212 0.000 0.890 120 E CA -0.470 56.014 56.400 0.140 0.000 0.770 120 E CB 2.019 31.761 29.700 0.069 0.000 1.212 120 E HN -0.231 nan 8.360 nan 0.000 0.415 121 V N 3.880 123.849 119.914 0.092 0.000 2.530 121 V HA 0.134 4.254 4.120 0.000 0.000 0.282 121 V C 0.748 176.780 176.094 -0.104 0.000 1.048 121 V CA 0.264 62.493 62.300 -0.118 0.000 0.997 121 V CB 1.412 33.109 31.823 -0.209 0.000 0.987 121 V HN 0.889 nan 8.190 nan 0.000 0.477 122 T N 3.721 118.190 114.554 -0.142 0.000 3.018 122 T HA 0.349 4.699 4.350 0.000 0.000 0.246 122 T C 0.270 174.896 174.700 -0.123 0.000 1.026 122 T CA 0.385 62.428 62.100 -0.096 0.000 1.081 122 T CB 0.255 69.088 68.868 -0.059 0.000 0.970 122 T HN 0.478 nan 8.240 nan 0.000 0.475 123 M N 0.745 120.236 119.600 -0.181 0.000 2.414 123 M HA 0.389 4.869 4.480 0.000 0.000 0.287 123 M C -2.109 174.051 176.300 -0.234 0.000 1.181 123 M CA -0.601 54.592 55.300 -0.178 0.000 0.933 123 M CB 2.514 35.026 32.600 -0.148 0.000 1.732 123 M HN -0.190 nan 8.290 nan 0.000 0.486 124 K N 1.311 121.560 120.400 -0.252 0.000 2.469 124 K HA 0.860 5.180 4.320 0.000 0.000 0.254 124 K C -0.932 175.527 176.600 -0.234 0.000 0.939 124 K CA -1.025 55.061 56.287 -0.335 0.000 0.812 124 K CB 2.613 34.686 32.500 -0.711 0.000 1.301 124 K HN 0.840 nan 8.250 nan 0.000 0.433 125 G N 2.491 111.196 108.800 -0.158 0.000 2.334 125 G HA2 0.272 4.232 3.960 0.000 0.000 0.290 125 G HA3 0.272 4.232 3.960 0.000 0.000 0.290 125 G C -1.685 173.374 174.900 0.265 0.000 1.310 125 G CA -0.586 44.547 45.100 0.056 0.000 1.308 125 G HN 0.452 nan 8.290 nan 0.000 0.612 126 H N 1.231 120.378 119.070 0.128 0.000 2.551 126 H HA 0.737 5.293 4.556 0.000 0.000 0.321 126 H C 0.313 175.306 175.328 -0.558 0.000 1.028 126 H CA -0.436 55.521 56.048 -0.152 0.000 1.215 126 H CB 1.683 31.387 29.762 -0.097 0.000 1.414 126 H HN 0.759 nan 8.280 nan 0.000 0.480 127 A N 3.259 125.652 122.820 -0.712 0.000 2.303 127 A HA 0.502 4.822 4.320 0.000 0.000 0.317 127 A C -0.745 176.210 177.584 -1.047 0.000 1.149 127 A CA -0.618 50.816 52.037 -1.004 0.000 0.822 127 A CB 0.185 18.373 19.000 -1.355 0.000 1.131 127 A HN 0.816 nan 8.150 nan 0.000 0.493 128 H N 0.667 119.386 119.070 -0.586 0.000 2.646 128 H HA 0.580 5.136 4.556 0.000 0.000 0.328 128 H C -0.075 175.078 175.328 -0.291 0.000 0.998 128 H CA 0.191 55.933 56.048 -0.510 0.000 1.225 128 H CB 1.622 30.822 29.762 -0.937 0.000 1.457 128 H HN 0.763 nan 8.280 nan 0.000 0.505 129 S N 1.870 117.522 115.700 -0.080 0.000 2.618 129 S HA 0.833 5.303 4.470 0.000 0.000 0.277 129 S C -0.861 173.772 174.600 0.055 0.000 1.138 129 S CA -1.033 57.175 58.200 0.013 0.000 0.844 129 S CB 1.925 65.139 63.200 0.023 0.000 1.127 129 S HN 0.684 nan 8.310 nan 0.000 0.474 130 A N 1.835 124.704 122.820 0.083 0.000 2.273 130 A HA 0.534 4.854 4.320 0.000 0.000 0.320 130 A C -0.222 177.409 177.584 0.078 0.000 1.358 130 A CA -0.771 51.310 52.037 0.074 0.000 0.910 130 A CB -0.381 18.667 19.000 0.080 0.000 1.159 130 A HN 0.806 nan 8.150 nan 0.000 0.526 131 N N 2.357 121.080 118.700 0.038 0.000 2.419 131 N HA 0.300 5.040 4.740 0.000 0.000 0.264 131 N C -1.106 174.309 175.510 -0.158 0.000 1.031 131 N CA -0.239 52.813 53.050 0.004 0.000 0.951 131 N CB 1.525 40.002 38.487 -0.017 0.000 1.101 131 N HN 0.656 nan 8.380 nan 0.000 0.488 132 L N 4.037 125.151 121.223 -0.183 0.000 2.272 132 L HA 0.342 4.682 4.340 0.000 0.000 0.289 132 L C -0.657 175.915 176.870 -0.496 0.000 1.032 132 L CA -0.561 53.964 54.840 -0.526 0.000 0.810 132 L CB 0.461 42.160 42.059 -0.599 0.000 1.205 132 L HN 0.552 nan 8.230 nan 0.000 0.422 133 H N 4.433 123.082 119.070 -0.702 0.000 2.524 133 H HA 0.332 4.888 4.556 0.000 0.000 0.353 133 H C -1.228 173.615 175.328 -0.808 0.000 1.136 133 H CA -0.878 54.776 56.048 -0.656 0.000 1.193 133 H CB 1.785 31.404 29.762 -0.239 0.000 1.558 133 H HN 0.526 nan 8.280 nan 0.000 0.515 134 W N 3.067 124.007 121.300 -0.600 0.000 2.478 134 W HA 0.244 4.904 4.660 0.000 0.000 0.318 134 W C -1.126 174.982 176.519 -0.684 0.000 1.062 134 W CA -0.624 56.441 57.345 -0.466 0.000 1.210 134 W CB 0.912 30.144 29.460 -0.380 0.000 1.325 134 W HN 0.560 nan 8.180 nan 0.000 0.496 135 Y N 1.490 121.926 120.300 0.226 0.000 2.462 135 Y HA 0.411 4.961 4.550 0.000 0.000 0.346 135 Y C 0.097 176.233 175.900 0.394 0.000 0.976 135 Y CA -1.039 57.229 58.100 0.281 0.000 1.044 135 Y CB 2.184 40.822 38.460 0.296 0.000 1.230 135 Y HN 0.117 nan 8.280 nan 0.000 0.455 136 K N 1.949 122.638 120.400 0.482 0.000 2.397 136 K HA 0.345 4.665 4.320 0.000 0.000 0.253 136 K C -1.092 175.533 176.600 0.042 0.000 0.932 136 K CA -1.131 55.316 56.287 0.266 0.000 0.795 136 K CB 2.462 35.013 32.500 0.085 0.000 1.159 136 K HN 0.451 nan 8.250 nan 0.000 0.424 137 K N 4.337 124.501 120.400 -0.394 0.000 2.250 137 K HA 0.275 4.595 4.320 0.000 0.000 0.285 137 K C -0.863 175.517 176.600 -0.366 0.000 1.097 137 K CA -0.198 55.616 56.287 -0.789 0.000 0.913 137 K CB 0.204 31.937 32.500 -1.279 0.000 1.179 137 K HN 0.519 nan 8.250 nan 0.000 0.462 138 I N 4.625 125.052 120.570 -0.237 0.000 2.359 138 I HA 0.097 4.267 4.170 0.000 0.000 0.284 138 I C -0.627 175.415 176.117 -0.126 0.000 1.018 138 I CA -0.553 60.665 61.300 -0.137 0.000 1.173 138 I CB 1.379 39.339 38.000 -0.067 0.000 1.326 138 I HN 0.683 nan 8.210 nan 0.000 0.462 139 D N 5.263 125.589 120.400 -0.123 0.000 2.739 139 D HA -0.156 4.484 4.640 0.000 0.000 0.240 139 D C 1.081 177.308 176.300 -0.120 0.000 1.114 139 D CA 1.521 55.462 54.000 -0.098 0.000 0.695 139 D CB -1.117 39.646 40.800 -0.061 0.000 1.078 139 D HN 1.104 nan 8.370 nan 0.000 0.434 140 G N -1.843 106.849 108.800 -0.179 0.000 2.168 140 G HA2 -0.248 3.712 3.960 0.000 0.000 0.257 140 G HA3 -0.248 3.712 3.960 0.000 0.000 0.257 140 G C 0.287 175.053 174.900 -0.223 0.000 0.997 140 G CA 0.503 45.483 45.100 -0.200 0.000 0.708 140 G HN 0.769 nan 8.290 nan 0.000 0.520 141 V N -0.536 119.231 119.914 -0.246 0.000 2.638 141 V HA 0.605 4.725 4.120 0.000 0.000 0.306 141 V C 0.003 175.976 176.094 -0.201 0.000 1.052 141 V CA -1.220 60.985 62.300 -0.158 0.000 0.885 141 V CB 1.469 33.268 31.823 -0.040 0.000 0.999 141 V HN 0.317 nan 8.190 nan 0.000 0.424 142 W N 4.509 125.819 121.300 0.016 0.000 2.266 142 W HA 0.477 5.137 4.660 0.000 0.000 0.317 142 W C 0.463 177.064 176.519 0.138 0.000 1.310 142 W CA -0.165 57.215 57.345 0.058 0.000 1.207 142 W CB 0.692 30.143 29.460 -0.016 0.000 1.199 142 W HN 0.265 nan 8.180 nan 0.000 0.544 143 K N 3.434 124.093 120.400 0.430 0.000 2.328 143 K HA 0.356 4.676 4.320 0.000 0.000 0.246 143 K C -1.210 175.654 176.600 0.439 0.000 0.955 143 K CA -1.376 55.129 56.287 0.363 0.000 0.817 143 K CB 1.909 34.527 32.500 0.196 0.000 1.208 143 K HN 0.313 nan 8.250 nan 0.000 0.432 144 F N 1.590 121.668 119.950 0.212 0.000 2.444 144 F HA 0.262 4.789 4.527 0.000 0.000 0.360 144 F C 0.473 176.207 175.800 -0.109 0.000 1.106 144 F CA -0.188 57.804 58.000 -0.014 0.000 1.170 144 F CB 0.627 39.623 39.000 -0.007 0.000 1.113 144 F HN 0.625 nan 8.300 nan 0.000 0.521 145 A N 4.689 127.116 122.820 -0.655 0.000 2.574 145 A HA 0.680 5.000 4.320 0.000 0.000 0.283 145 A C 0.559 177.745 177.584 -0.663 0.000 1.270 145 A CA 0.296 52.030 52.037 -0.505 0.000 0.945 145 A CB -0.860 18.000 19.000 -0.232 0.000 1.127 145 A HN 1.477 nan 8.150 nan 0.000 0.522 146 G N -0.609 107.437 108.800 -1.255 0.000 2.340 146 G HA2 0.449 4.409 3.960 0.000 0.000 0.527 146 G HA3 0.449 4.409 3.960 0.000 0.000 0.527 146 G C -1.120 173.405 174.900 -0.625 0.000 1.381 146 G CA -0.337 44.325 45.100 -0.729 0.000 1.001 146 G HN 1.441 nan 8.290 nan 0.000 0.626 147 L N -2.618 118.564 121.223 -0.069 0.000 2.518 147 L HA 0.967 5.307 4.340 0.000 0.000 0.257 147 L C -0.939 176.043 176.870 0.187 0.000 0.980 147 L CA -1.195 53.610 54.840 -0.058 0.000 0.837 147 L CB 2.544 44.622 42.059 0.033 0.000 1.410 147 L HN 0.767 nan 8.230 nan 0.000 0.410 148 K N 3.294 123.704 120.400 0.017 0.000 2.626 148 K HA 0.499 4.819 4.320 0.000 0.000 0.223 148 K C -2.752 173.969 176.600 0.202 0.000 0.992 148 K CA -1.529 54.850 56.287 0.155 0.000 1.024 148 K CB 1.741 34.245 32.500 0.006 0.000 1.225 148 K HN 0.497 nan 8.250 nan 0.000 0.498 149 P HA 0.115 nan 4.420 nan 0.000 0.287 149 P C -1.027 176.477 177.300 0.339 0.000 1.307 149 P CA -0.296 63.018 63.100 0.356 0.000 0.777 149 P CB 1.116 33.094 31.700 0.463 0.000 0.883 150 D N 4.418 124.957 120.400 0.232 0.000 2.522 150 D HA 0.162 4.802 4.640 0.000 0.000 0.218 150 D C 0.139 176.555 176.300 0.194 0.000 1.149 150 D CA -0.506 53.621 54.000 0.212 0.000 0.981 150 D CB -0.585 40.310 40.800 0.159 0.000 1.041 150 D HN 0.275 nan 8.370 nan 0.000 0.518 151 I N 4.037 124.746 120.570 0.232 0.000 2.471 151 I HA 0.031 4.201 4.170 0.000 0.000 0.294 151 I C 1.586 177.821 176.117 0.196 0.000 1.123 151 I CA -0.306 61.090 61.300 0.160 0.000 1.336 151 I CB 0.512 38.612 38.000 0.167 0.000 1.430 151 I HN 0.132 nan 8.210 nan 0.000 0.533 152 R N 6.693 127.304 120.500 0.184 0.000 2.061 152 R HA -0.017 4.323 4.340 0.000 0.000 0.230 152 R C -0.007 176.550 176.300 0.429 0.000 1.140 152 R CA 1.660 57.940 56.100 0.301 0.000 0.940 152 R CB 0.084 30.617 30.300 0.389 0.000 0.839 152 R HN 0.777 nan 8.270 nan 0.000 0.429 153 W N -2.698 118.701 121.300 0.164 0.000 3.005 153 W HA 0.679 5.339 4.660 0.000 0.000 0.343 153 W C -0.906 175.765 176.519 0.253 0.000 1.243 153 W CA -1.153 56.302 57.345 0.182 0.000 1.186 153 W CB 0.410 29.945 29.460 0.125 0.000 1.453 153 W HN 0.096 nan 8.180 nan 0.000 0.575 154 G N 0.470 109.524 108.800 0.424 0.000 2.563 154 G HA2 0.480 4.440 3.960 0.000 0.000 0.302 154 G HA3 0.480 4.440 3.960 0.000 0.000 0.302 154 G C -1.876 173.246 174.900 0.369 0.000 1.301 154 G CA -0.759 44.458 45.100 0.195 0.000 0.965 154 G HN 0.523 nan 8.290 nan 0.000 0.480 155 E N 0.589 120.937 120.200 0.247 0.000 2.216 155 E HA 0.584 4.934 4.350 0.000 0.000 0.279 155 E C -0.100 176.576 176.600 0.127 0.000 0.997 155 E CA -0.328 56.193 56.400 0.201 0.000 0.817 155 E CB 0.734 30.579 29.700 0.241 0.000 1.096 155 E HN 0.382 nan 8.360 nan 0.000 0.393 156 F N 1.171 121.140 119.950 0.031 0.000 2.183 156 F HA -0.326 4.201 4.527 0.000 0.000 0.318 156 F C 0.470 176.271 175.800 0.002 0.000 0.276 156 F CA 0.910 58.883 58.000 -0.044 0.000 0.912 156 F CB -0.701 38.178 39.000 -0.202 0.000 4.135 156 F HN 0.536 nan 8.300 nan 0.000 0.137 157 D N 0.563 121.092 120.400 0.215 0.000 2.514 157 D HA 0.226 4.866 4.640 0.000 0.000 0.267 157 D C 0.471 176.824 176.300 0.088 0.000 1.165 157 D CA -0.172 53.895 54.000 0.112 0.000 0.958 157 D CB 0.086 40.914 40.800 0.047 0.000 0.992 157 D HN 0.304 nan 8.370 nan 0.000 0.506 158 F N 1.735 121.678 119.950 -0.013 0.000 2.259 158 F HA -0.061 4.466 4.527 0.000 0.000 0.298 158 F C 1.273 177.033 175.800 -0.066 0.000 1.088 158 F CA 1.111 59.065 58.000 -0.077 0.000 1.358 158 F CB 0.219 39.192 39.000 -0.045 0.000 1.040 158 F HN 0.065 nan 8.300 nan 0.000 0.505 159 D N -0.189 120.092 120.400 -0.199 0.000 2.218 159 D HA -0.142 4.498 4.640 0.000 0.000 0.204 159 D C 1.874 178.051 176.300 -0.205 0.000 0.976 159 D CA 1.158 55.016 54.000 -0.236 0.000 0.853 159 D CB -0.156 40.620 40.800 -0.040 0.000 0.939 159 D HN 0.317 nan 8.370 nan 0.000 0.481 160 R N 0.052 120.455 120.500 -0.161 0.000 2.300 160 R HA 0.142 4.482 4.340 0.000 0.000 0.199 160 R C 1.500 177.681 176.300 -0.198 0.000 0.920 160 R CA -0.120 55.903 56.100 -0.129 0.000 1.046 160 R CB 0.290 30.544 30.300 -0.076 0.000 0.984 160 R HN 0.185 nan 8.270 nan 0.000 0.493 161 I N 0.351 120.716 120.570 -0.340 0.000 2.142 161 I HA -0.216 3.954 4.170 0.000 0.000 0.240 161 I C 0.886 176.652 176.117 -0.585 0.000 1.078 161 I CA 1.749 62.730 61.300 -0.533 0.000 1.343 161 I CB -0.370 37.149 38.000 -0.802 0.000 1.046 161 I HN 0.042 nan 8.210 nan 0.000 0.405 162 F N 1.103 120.917 119.950 -0.227 0.000 2.975 162 F HA 0.245 4.772 4.527 0.000 0.000 0.311 162 F C 1.745 177.513 175.800 -0.053 0.000 1.239 162 F CA -0.443 57.491 58.000 -0.109 0.000 1.282 162 F CB -0.391 38.547 39.000 -0.103 0.000 1.071 162 F HN -0.033 nan 8.300 nan 0.000 0.516 163 E N 0.737 120.969 120.200 0.053 0.000 2.049 163 E HA -0.206 4.144 4.350 0.000 0.000 0.198 163 E C 1.263 177.918 176.600 0.092 0.000 1.007 163 E CA 1.791 58.220 56.400 0.049 0.000 0.809 163 E CB 0.076 29.782 29.700 0.010 0.000 0.749 163 E HN 0.462 nan 8.360 nan 0.000 0.450 164 D N -0.791 119.672 120.400 0.104 0.000 2.194 164 D HA -0.053 4.587 4.640 0.000 0.000 0.204 164 D C 1.881 178.287 176.300 0.176 0.000 0.964 164 D CA 1.089 55.156 54.000 0.112 0.000 0.846 164 D CB -0.436 40.418 40.800 0.090 0.000 0.962 164 D HN 0.266 nan 8.370 nan 0.000 0.490 165 G N 0.595 109.553 108.800 0.264 0.000 2.430 165 G HA2 -0.205 3.755 3.960 0.000 0.000 0.216 165 G HA3 -0.205 3.755 3.960 0.000 0.000 0.216 165 G C 1.703 176.819 174.900 0.360 0.000 1.146 165 G CA -0.028 45.298 45.100 0.377 0.000 0.793 165 G HN 0.187 nan 8.290 nan 0.000 0.537 166 R N 0.175 120.830 120.500 0.258 0.000 2.189 166 R HA 0.055 4.395 4.340 0.000 0.000 0.218 166 R C 2.160 178.564 176.300 0.173 0.000 1.074 166 R CA 0.970 57.201 56.100 0.218 0.000 0.991 166 R CB 0.017 30.421 30.300 0.172 0.000 0.883 166 R HN 0.429 nan 8.270 nan 0.000 0.457 167 E N -0.921 119.362 120.200 0.138 0.000 2.251 167 E HA 0.005 4.355 4.350 0.000 0.000 0.194 167 E C 1.491 178.120 176.600 0.048 0.000 0.964 167 E CA 0.709 57.158 56.400 0.082 0.000 0.868 167 E CB 0.353 30.086 29.700 0.055 0.000 0.828 167 E HN 0.159 nan 8.360 nan 0.000 0.481 168 T N 0.797 115.372 114.554 0.035 0.000 2.698 168 T HA -0.059 4.291 4.350 0.000 0.000 0.260 168 T C 1.504 176.069 174.700 -0.224 0.000 1.044 168 T CA 1.128 63.140 62.100 -0.146 0.000 1.149 168 T CB -0.218 68.491 68.868 -0.266 0.000 0.864 168 T HN 0.042 nan 8.240 nan 0.000 0.419 169 F N 0.983 121.012 119.950 0.131 0.000 2.219 169 F HA 0.255 4.782 4.527 0.000 0.000 0.294 169 F C 2.685 178.646 175.800 0.269 0.000 1.086 169 F CA 0.581 58.713 58.000 0.221 0.000 1.330 169 F CB -0.827 38.310 39.000 0.228 0.000 1.047 169 F HN 0.215 nan 8.300 nan 0.000 0.495 170 G N -1.172 107.844 108.800 0.361 0.000 2.598 170 G HA2 -0.129 3.831 3.960 0.000 0.000 0.215 170 G HA3 -0.129 3.831 3.960 0.000 0.000 0.215 170 G C 0.647 175.603 174.900 0.094 0.000 1.131 170 G CA 0.896 46.123 45.100 0.210 0.000 0.785 170 G HN 0.372 nan 8.290 nan 0.000 0.539 171 D N -0.933 119.518 120.400 0.085 0.000 2.808 171 D HA -0.139 4.501 4.640 0.000 0.000 0.195 171 D C 0.820 177.133 176.300 0.021 0.000 1.057 171 D CA 1.375 55.394 54.000 0.030 0.000 1.026 171 D CB -0.373 40.430 40.800 0.006 0.000 1.115 171 D HN 0.337 nan 8.370 nan 0.000 0.421 172 K N 0.000 120.421 120.400 0.035 0.000 2.780 172 K HA 0.000 4.320 4.320 0.000 0.000 0.191 172 K CA 0.000 56.304 56.287 0.029 0.000 0.838 172 K CB 0.000 32.522 32.500 0.037 0.000 1.064 172 K HN 0.000 nan 8.250 nan 0.000 0.543