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 2gan_1_B DATA FIRST_RESID 2 DATA SEQUENCE EGVKKIKNPS TVKDELLELX FRIYRSTNGK YPALEWVKRK PNPNDFNGFR DATA SEQUENCE EVYEPFLKFR LSQEFDELYT YQKDNRIIGT IALVYKRIKE KGIWWVPEEL DATA SEQUENCE XNEKVGLIEF FVVDPEFQGK GIGSTLLEFA VKRLRSLGKD PYVVTFPNLE DATA SEQUENCE AYSYYYXKKG FREIXRYKEF VILKFNHKKF 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.392 176.600 -0.346 0.000 1.382 2 E CA 0.000 56.268 56.400 -0.219 0.000 0.976 2 E CB 0.000 29.627 29.700 -0.121 0.000 0.812 3 G N -0.519 107.816 108.800 -0.774 0.000 2.357 3 G HA2 0.249 4.211 3.960 0.003 0.000 0.289 3 G HA3 0.249 4.211 3.960 0.003 0.000 0.289 3 G C -1.389 173.024 174.900 -0.812 0.000 1.302 3 G CA -0.447 44.194 45.100 -0.764 0.000 0.936 3 G HN 0.668 nan 8.290 nan 0.000 0.513 4 V N 1.159 120.802 119.914 -0.452 0.000 2.498 4 V HA 0.598 4.720 4.120 0.003 0.000 0.279 4 V C 0.551 176.494 176.094 -0.251 0.000 1.048 4 V CA 0.101 62.192 62.300 -0.347 0.000 0.967 4 V CB 1.362 32.891 31.823 -0.489 0.000 0.988 4 V HN 0.852 nan 8.190 nan 0.000 0.473 5 K N 4.336 124.655 120.400 -0.136 0.000 2.378 5 K HA 0.476 4.798 4.320 0.003 0.000 0.252 5 K C -0.707 175.932 176.600 0.065 0.000 0.931 5 K CA -0.848 55.412 56.287 -0.046 0.000 0.794 5 K CB 1.717 34.180 32.500 -0.062 0.000 1.181 5 K HN 0.638 nan 8.250 nan 0.000 0.425 6 K N 5.637 126.091 120.400 0.089 0.000 2.248 6 K HA 0.214 4.536 4.320 0.003 0.000 0.281 6 K C -0.314 176.246 176.600 -0.068 0.000 1.054 6 K CA -0.677 55.610 56.287 -0.001 0.000 0.903 6 K CB 0.590 33.150 32.500 0.099 0.000 1.077 6 K HN 0.485 nan 8.250 nan 0.000 0.474 7 I N 6.845 127.342 120.570 -0.122 0.000 2.363 7 I HA -0.025 4.147 4.170 0.003 0.000 0.292 7 I C 1.432 177.506 176.117 -0.071 0.000 1.075 7 I CA -0.016 61.246 61.300 -0.063 0.000 1.333 7 I CB 0.615 38.597 38.000 -0.031 0.000 1.415 7 I HN 0.800 nan 8.210 nan 0.000 0.502 8 K N 5.673 126.048 120.400 -0.041 0.000 2.020 8 K HA -0.199 4.123 4.320 0.003 0.000 0.212 8 K C 0.737 177.316 176.600 -0.036 0.000 1.050 8 K CA 1.431 57.698 56.287 -0.034 0.000 0.929 8 K CB 0.080 32.570 32.500 -0.016 0.000 0.714 8 K HN 0.599 nan 8.250 nan 0.000 0.443 9 N N 0.904 119.587 118.700 -0.028 0.000 2.776 9 N HA 0.176 4.918 4.740 0.003 0.000 0.245 9 N C -2.375 173.121 175.510 -0.024 0.000 1.121 9 N CA -1.895 51.137 53.050 -0.030 0.000 0.852 9 N CB 1.480 39.953 38.487 -0.023 0.000 1.142 9 N HN -0.146 nan 8.380 nan 0.000 0.514 10 P HA -0.244 nan 4.420 nan 0.000 0.218 10 P C 1.370 178.665 177.300 -0.009 0.000 1.152 10 P CA 1.438 64.535 63.100 -0.005 0.000 0.857 10 P CB 0.144 31.846 31.700 0.003 0.000 0.787 11 S N -1.765 113.911 115.700 -0.040 0.000 2.537 11 S HA -0.130 4.342 4.470 0.003 0.000 0.240 11 S C 1.678 176.274 174.600 -0.005 0.000 0.981 11 S CA 1.551 59.727 58.200 -0.039 0.000 0.948 11 S CB -1.765 61.400 63.200 -0.058 0.000 0.759 11 S HN 0.343 nan 8.310 nan 0.000 0.531 12 T N -0.319 114.238 114.554 0.005 0.000 3.043 12 T HA 0.086 4.438 4.350 0.003 0.000 0.263 12 T C 1.353 176.076 174.700 0.039 0.000 1.094 12 T CA 0.682 62.792 62.100 0.018 0.000 1.127 12 T CB -0.508 68.367 68.868 0.012 0.000 0.905 12 T HN 0.662 nan 8.240 nan 0.000 0.490 13 V N -1.648 118.300 119.914 0.056 0.000 3.177 13 V HA 0.473 4.595 4.120 0.003 0.000 0.342 13 V C 1.953 178.120 176.094 0.121 0.000 1.379 13 V CA -0.683 61.670 62.300 0.087 0.000 1.191 13 V CB -0.104 31.779 31.823 0.099 0.000 1.167 13 V HN 0.166 nan 8.190 nan 0.000 0.471 14 K N 1.533 121.992 120.400 0.098 0.000 2.032 14 K HA -0.239 4.083 4.320 0.003 0.000 0.209 14 K C 1.527 178.226 176.600 0.165 0.000 1.048 14 K CA 2.432 58.788 56.287 0.116 0.000 0.927 14 K CB -0.247 32.289 32.500 0.061 0.000 0.712 14 K HN 0.576 nan 8.250 nan 0.000 0.441 15 D N 0.575 121.060 120.400 0.142 0.000 2.097 15 D HA -0.181 4.461 4.640 0.003 0.000 0.195 15 D C 1.900 178.319 176.300 0.197 0.000 0.989 15 D CA 1.090 55.191 54.000 0.169 0.000 0.827 15 D CB -0.143 40.735 40.800 0.129 0.000 0.966 15 D HN 0.463 nan 8.370 nan 0.000 0.456 16 E N -0.073 120.226 120.200 0.166 0.000 2.077 16 E HA -0.169 4.183 4.350 0.003 0.000 0.193 16 E C 2.055 178.788 176.600 0.222 0.000 0.989 16 E CA 0.474 56.975 56.400 0.168 0.000 0.800 16 E CB 0.049 29.827 29.700 0.130 0.000 0.746 16 E HN 0.011 nan 8.360 nan 0.000 0.452 17 L N 0.626 122.007 121.223 0.263 0.000 2.046 17 L HA -0.157 4.185 4.340 0.003 0.000 0.208 17 L C 2.364 179.490 176.870 0.426 0.000 1.077 17 L CA 1.182 56.236 54.840 0.355 0.000 0.747 17 L CB -0.938 41.395 42.059 0.456 0.000 0.896 17 L HN 0.287 nan 8.230 nan 0.000 0.432 18 L N -0.252 121.228 121.223 0.430 0.000 2.012 18 L HA -0.248 4.094 4.340 0.003 0.000 0.210 18 L C 2.542 179.744 176.870 0.554 0.000 1.073 18 L CA 1.933 57.092 54.840 0.532 0.000 0.748 18 L CB -0.670 41.652 42.059 0.439 0.000 0.891 18 L HN 0.446 nan 8.230 nan 0.000 0.431 19 E N -0.723 119.733 120.200 0.427 0.000 2.077 19 E HA -0.195 4.157 4.350 0.003 0.000 0.193 19 E C 1.186 177.976 176.600 0.317 0.000 0.989 19 E CA 0.649 57.274 56.400 0.374 0.000 0.800 19 E CB -0.165 29.672 29.700 0.227 0.000 0.746 19 E HN 0.348 nan 8.360 nan 0.000 0.452 23 R N 0.612 121.008 120.500 -0.174 0.000 2.096 23 R HA -0.059 4.283 4.340 0.003 0.000 0.235 23 R C 1.595 177.753 176.300 -0.237 0.000 1.127 23 R CA 1.984 57.933 56.100 -0.252 0.000 0.968 23 R CB -0.318 29.945 30.300 -0.063 0.000 0.861 23 R HN 0.293 nan 8.270 nan 0.000 0.440 24 I N -0.439 120.048 120.570 -0.138 0.000 2.202 24 I HA -0.255 3.917 4.170 0.003 0.000 0.242 24 I C 2.097 178.151 176.117 -0.105 0.000 1.091 24 I CA 1.137 62.383 61.300 -0.090 0.000 1.368 24 I CB -0.645 37.340 38.000 -0.025 0.000 1.058 24 I HN 0.067 nan 8.210 nan 0.000 0.410 25 Y N 1.422 121.535 120.300 -0.311 0.000 2.114 25 Y HA -0.321 4.231 4.550 0.003 0.000 0.282 25 Y C 2.905 178.597 175.900 -0.347 0.000 1.165 25 Y CA 2.160 60.066 58.100 -0.323 0.000 1.148 25 Y CB -0.291 37.824 38.460 -0.575 0.000 0.972 25 Y HN 0.047 nan 8.280 nan 0.000 0.504 26 R N -0.198 120.035 120.500 -0.443 0.000 2.075 26 R HA -0.123 4.219 4.340 0.003 0.000 0.232 26 R C 2.478 178.600 176.300 -0.296 0.000 1.126 26 R CA 1.586 57.425 56.100 -0.435 0.000 0.963 26 R CB -0.393 29.543 30.300 -0.607 0.000 0.858 26 R HN 0.488 nan 8.270 nan 0.000 0.435 27 S N -0.842 114.708 115.700 -0.250 0.000 2.423 27 S HA -0.104 4.368 4.470 0.003 0.000 0.231 27 S C 1.620 176.124 174.600 -0.159 0.000 1.014 27 S CA 1.258 59.353 58.200 -0.174 0.000 0.965 27 S CB -0.219 62.898 63.200 -0.137 0.000 0.785 27 S HN 0.501 nan 8.310 nan 0.000 0.495 28 T N -0.757 113.686 114.554 -0.184 0.000 3.186 28 T HA 0.300 4.652 4.350 0.003 0.000 0.257 28 T C 0.469 174.985 174.700 -0.307 0.000 1.029 28 T CA -0.242 61.741 62.100 -0.196 0.000 0.916 28 T CB -0.780 68.022 68.868 -0.109 0.000 1.041 28 T HN 0.452 nan 8.240 nan 0.000 0.562 29 N N 1.400 119.933 118.700 -0.279 0.000 2.714 29 N HA -0.259 4.483 4.740 0.003 0.000 0.252 29 N C 1.071 176.376 175.510 -0.341 0.000 1.014 29 N CA 1.066 53.965 53.050 -0.252 0.000 0.735 29 N CB -1.452 36.975 38.487 -0.099 0.000 0.924 29 N HN 1.091 nan 8.380 nan 0.000 0.540 30 G N -0.460 107.917 108.800 -0.703 0.000 2.176 30 G HA2 -0.362 3.600 3.960 0.003 0.000 0.253 30 G HA3 -0.362 3.600 3.960 0.003 0.000 0.253 30 G C 0.753 175.350 174.900 -0.504 0.000 0.979 30 G CA 1.066 45.581 45.100 -0.975 0.000 0.641 30 G HN 0.597 nan 8.290 nan 0.000 0.530 31 K N -0.920 119.084 120.400 -0.660 0.000 2.031 31 K HA 0.211 4.533 4.320 0.003 0.000 0.205 31 K C 0.333 176.477 176.600 -0.759 0.000 1.049 31 K CA 1.118 56.826 56.287 -0.964 0.000 0.939 31 K CB -0.030 31.710 32.500 -1.268 0.000 0.717 31 K HN 0.445 nan 8.250 nan 0.000 0.438 32 Y N -0.074 120.162 120.300 -0.106 0.000 2.499 32 Y HA 0.358 4.910 4.550 0.003 0.000 0.347 32 Y C -2.375 173.614 175.900 0.148 0.000 0.987 32 Y CA -3.402 54.717 58.100 0.032 0.000 1.044 32 Y CB 1.550 39.997 38.460 -0.022 0.000 1.245 32 Y HN 0.013 nan 8.280 nan 0.000 0.461 33 P HA 0.194 nan 4.420 nan 0.000 0.274 33 P C -0.681 176.794 177.300 0.292 0.000 1.237 33 P CA -0.264 63.041 63.100 0.341 0.000 0.793 33 P CB 0.932 32.773 31.700 0.236 0.000 0.977 34 A N 2.582 125.573 122.820 0.286 0.000 2.477 34 A HA 0.259 4.581 4.320 0.003 0.000 0.246 34 A C 0.469 177.988 177.584 -0.109 0.000 1.078 34 A CA -0.018 52.029 52.037 0.018 0.000 0.770 34 A CB -0.730 18.141 19.000 -0.215 0.000 1.011 34 A HN 0.559 nan 8.150 nan 0.000 0.494 35 L N 2.510 123.547 121.223 -0.310 0.000 2.839 35 L HA 0.189 4.531 4.340 0.003 0.000 0.259 35 L C 0.800 177.191 176.870 -0.797 0.000 1.369 35 L CA -0.245 54.136 54.840 -0.764 0.000 0.845 35 L CB 0.358 42.087 42.059 -0.550 0.000 1.181 35 L HN 0.813 nan 8.230 nan 0.000 0.529 36 E N 1.446 121.326 120.200 -0.534 0.000 2.035 36 E HA -0.262 4.090 4.350 0.003 0.000 0.204 36 E C 1.720 178.199 176.600 -0.200 0.000 1.025 36 E CA 2.683 58.934 56.400 -0.248 0.000 0.835 36 E CB -0.184 29.520 29.700 0.007 0.000 0.764 36 E HN 0.650 nan 8.360 nan 0.000 0.457 37 W N 0.654 121.909 121.300 -0.074 0.000 2.336 37 W HA -0.093 4.568 4.660 0.003 0.000 0.277 37 W C 0.176 176.630 176.519 -0.108 0.000 1.211 37 W CA 0.289 57.547 57.345 -0.145 0.000 1.187 37 W CB -0.915 28.412 29.460 -0.222 0.000 1.132 37 W HN -0.218 nan 8.180 nan 0.000 0.562 38 V N 4.355 123.801 119.914 -0.780 0.000 2.446 38 V HA -0.059 4.063 4.120 0.003 0.000 0.276 38 V C 1.858 177.815 176.094 -0.228 0.000 1.030 38 V CA -0.104 61.901 62.300 -0.491 0.000 1.033 38 V CB 0.853 32.313 31.823 -0.605 0.000 0.993 38 V HN 0.180 nan 8.190 nan 0.000 0.477 39 K N 4.635 124.965 120.400 -0.117 0.000 2.076 39 K HA -0.026 4.296 4.320 0.003 0.000 0.204 39 K C 1.053 177.613 176.600 -0.067 0.000 1.051 39 K CA 0.914 57.156 56.287 -0.074 0.000 0.949 39 K CB 0.219 32.694 32.500 -0.043 0.000 0.726 39 K HN 0.494 nan 8.250 nan 0.000 0.443 40 R N 2.072 122.536 120.500 -0.060 0.000 2.363 40 R HA 0.195 4.537 4.340 0.003 0.000 0.297 40 R C -1.206 175.077 176.300 -0.029 0.000 1.208 40 R CA -0.304 55.773 56.100 -0.039 0.000 1.121 40 R CB 0.364 30.650 30.300 -0.024 0.000 1.124 40 R HN -0.078 nan 8.270 nan 0.000 0.561 41 K N 4.907 125.296 120.400 -0.019 0.000 2.382 41 K HA 0.182 4.504 4.320 0.003 0.000 0.275 41 K C -1.927 174.745 176.600 0.119 0.000 1.009 41 K CA -1.371 54.943 56.287 0.044 0.000 0.970 41 K CB 0.344 32.904 32.500 0.099 0.000 0.934 41 K HN 0.491 nan 8.250 nan 0.000 0.479 42 P HA -0.014 nan 4.420 nan 0.000 0.272 42 P C -0.715 176.782 177.300 0.328 0.000 1.230 42 P CA -0.358 62.866 63.100 0.207 0.000 0.788 42 P CB 0.479 32.287 31.700 0.180 0.000 0.949 43 N N 2.349 121.191 118.700 0.237 0.000 2.412 43 N HA -0.012 4.730 4.740 0.003 0.000 0.258 43 N C -1.097 174.608 175.510 0.324 0.000 1.236 43 N CA -1.044 52.128 53.050 0.204 0.000 0.882 43 N CB 0.160 38.731 38.487 0.141 0.000 1.066 43 N HN 0.296 nan 8.380 nan 0.000 0.465 44 P HA -0.193 nan 4.420 nan 0.000 0.224 44 P C -0.469 176.928 177.300 0.163 0.000 1.142 44 P CA 1.445 64.556 63.100 0.018 0.000 0.778 44 P CB -0.194 31.346 31.700 -0.266 0.000 0.764 45 N N -1.480 117.352 118.700 0.220 0.000 2.204 45 N HA 0.039 4.781 4.740 0.003 0.000 0.219 45 N C -0.155 175.612 175.510 0.430 0.000 1.151 45 N CA -0.401 52.816 53.050 0.278 0.000 0.867 45 N CB -0.033 38.539 38.487 0.143 0.000 1.043 45 N HN -0.186 nan 8.380 nan 0.000 0.516 46 D N 1.002 121.661 120.400 0.432 0.000 2.499 46 D HA 0.053 4.695 4.640 0.003 0.000 0.225 46 D C 0.444 176.875 176.300 0.220 0.000 1.124 46 D CA -0.908 53.271 54.000 0.297 0.000 0.938 46 D CB 0.055 40.984 40.800 0.216 0.000 1.014 46 D HN 0.174 nan 8.370 nan 0.000 0.517 47 F N 3.846 123.688 119.950 -0.180 0.000 2.095 47 F HA -0.205 4.325 4.527 0.005 0.000 0.298 47 F C 1.470 177.123 175.800 -0.245 0.000 1.104 47 F CA 1.701 59.218 58.000 -0.803 0.000 1.232 47 F CB -0.111 38.292 39.000 -0.995 0.000 0.987 47 F HN 0.335 nan 8.300 nan 0.000 0.475 48 N N -0.210 118.409 118.700 -0.135 0.000 2.069 48 N HA -0.160 4.582 4.740 0.003 0.000 0.191 48 N C 2.112 177.536 175.510 -0.142 0.000 1.031 48 N CA 1.072 54.037 53.050 -0.143 0.000 0.852 48 N CB -0.748 37.754 38.487 0.024 0.000 1.018 48 N HN 0.452 nan 8.380 nan 0.000 0.423 49 G N 0.379 109.156 108.800 -0.039 0.000 2.422 49 G HA2 -0.256 3.706 3.960 0.003 0.000 0.218 49 G HA3 -0.256 3.706 3.960 0.003 0.000 0.218 49 G C 1.259 176.145 174.900 -0.024 0.000 1.146 49 G CA 0.201 45.298 45.100 -0.005 0.000 0.769 49 G HN 0.260 nan 8.290 nan 0.000 0.547 50 F N 1.466 121.286 119.950 -0.217 0.000 2.075 50 F HA -0.020 4.509 4.527 0.003 0.000 0.297 50 F C 2.691 178.353 175.800 -0.230 0.000 1.113 50 F CA 1.946 59.776 58.000 -0.283 0.000 1.218 50 F CB -0.233 38.588 39.000 -0.299 0.000 0.984 50 F HN 0.092 nan 8.300 nan 0.000 0.472 51 R N 0.197 120.500 120.500 -0.328 0.000 2.083 51 R HA -0.230 4.112 4.340 0.003 0.000 0.237 51 R C 2.219 178.402 176.300 -0.196 0.000 1.137 51 R CA 1.944 57.841 56.100 -0.338 0.000 0.951 51 R CB -0.524 29.464 30.300 -0.520 0.000 0.851 51 R HN 0.279 nan 8.270 nan 0.000 0.434 52 E N -0.201 119.906 120.200 -0.155 0.000 2.130 52 E HA -0.166 4.186 4.350 0.003 0.000 0.196 52 E C 1.712 178.289 176.600 -0.038 0.000 0.998 52 E CA 1.413 57.767 56.400 -0.075 0.000 0.806 52 E CB -0.110 29.559 29.700 -0.051 0.000 0.738 52 E HN 0.231 nan 8.360 nan 0.000 0.459 53 V N -0.988 118.897 119.914 -0.048 0.000 2.825 53 V HA -0.048 4.074 4.120 0.003 0.000 0.246 53 V C 1.533 177.727 176.094 0.166 0.000 1.068 53 V CA 1.223 63.562 62.300 0.065 0.000 1.088 53 V CB -0.147 31.698 31.823 0.037 0.000 0.733 53 V HN 0.429 nan 8.190 nan 0.000 0.468 54 Y N 0.887 121.067 120.300 -0.199 0.000 2.389 54 Y HA 0.071 4.623 4.550 0.003 0.000 0.292 54 Y C 2.408 178.313 175.900 0.008 0.000 1.117 54 Y CA 1.852 59.878 58.100 -0.123 0.000 1.195 54 Y CB 0.009 38.014 38.460 -0.759 0.000 1.076 54 Y HN 0.396 nan 8.280 nan 0.000 0.548 55 E N 0.272 120.412 120.200 -0.101 0.000 2.097 55 E HA -0.220 4.132 4.350 0.003 0.000 0.196 55 E C -0.786 175.751 176.600 -0.105 0.000 1.000 55 E CA 1.700 58.048 56.400 -0.087 0.000 0.804 55 E CB -0.747 28.937 29.700 -0.027 0.000 0.740 55 E HN 0.377 nan 8.360 nan 0.000 0.454 56 P HA -0.117 nan 4.420 nan 0.000 0.217 56 P C 0.990 178.270 177.300 -0.034 0.000 1.150 56 P CA 0.914 63.987 63.100 -0.045 0.000 0.832 56 P CB -0.145 31.534 31.700 -0.036 0.000 0.787 57 F N 0.425 120.221 119.950 -0.258 0.000 2.084 57 F HA -0.125 4.404 4.527 0.003 0.000 0.296 57 F C 2.029 177.666 175.800 -0.272 0.000 1.111 57 F CA 1.036 58.867 58.000 -0.280 0.000 1.224 57 F CB -1.232 37.556 39.000 -0.355 0.000 0.991 57 F HN -0.250 nan 8.300 nan 0.000 0.471 58 L N 1.037 121.968 121.223 -0.486 0.000 2.013 58 L HA -0.248 4.094 4.340 0.003 0.000 0.212 58 L C 2.428 179.068 176.870 -0.384 0.000 1.073 58 L CA 2.346 56.889 54.840 -0.495 0.000 0.753 58 L CB -1.090 40.762 42.059 -0.346 0.000 0.890 58 L HN 0.223 nan 8.230 nan 0.000 0.432 59 K N -1.439 118.822 120.400 -0.231 0.000 2.032 59 K HA -0.273 4.049 4.320 0.003 0.000 0.209 59 K C 2.159 178.640 176.600 -0.199 0.000 1.048 59 K CA 2.092 58.281 56.287 -0.163 0.000 0.927 59 K CB -0.506 31.947 32.500 -0.078 0.000 0.712 59 K HN 0.379 nan 8.250 nan 0.000 0.441 60 F N 1.672 121.427 119.950 -0.324 0.000 2.134 60 F HA -0.128 4.401 4.527 0.003 0.000 0.299 60 F C 1.971 177.483 175.800 -0.481 0.000 1.097 60 F CA 1.385 59.190 58.000 -0.326 0.000 1.264 60 F CB -0.077 38.767 39.000 -0.259 0.000 1.001 60 F HN -0.044 nan 8.300 nan 0.000 0.479 61 R N 0.416 120.383 120.500 -0.889 0.000 2.081 61 R HA -0.121 4.221 4.340 0.003 0.000 0.235 61 R C 2.320 177.776 176.300 -1.406 0.000 1.131 61 R CA 1.720 57.013 56.100 -1.345 0.000 0.960 61 R CB -0.945 28.432 30.300 -1.538 0.000 0.856 61 R HN 0.386 nan 8.270 nan 0.000 0.436 62 L N 0.253 120.903 121.223 -0.954 0.000 2.131 62 L HA -0.143 4.199 4.340 0.003 0.000 0.210 62 L C 2.176 178.799 176.870 -0.411 0.000 1.092 62 L CA 1.210 55.708 54.840 -0.571 0.000 0.759 62 L CB -0.170 41.707 42.059 -0.304 0.000 0.903 62 L HN 0.107 nan 8.230 nan 0.000 0.435 63 S N -1.761 113.679 115.700 -0.433 0.000 2.483 63 S HA 0.024 4.496 4.470 0.003 0.000 0.221 63 S C 1.646 176.023 174.600 -0.372 0.000 1.030 63 S CA 0.356 58.365 58.200 -0.317 0.000 0.925 63 S CB 0.310 63.376 63.200 -0.224 0.000 0.795 63 S HN 0.371 nan 8.310 nan 0.000 0.511 64 Q N -0.178 119.254 119.800 -0.614 0.000 2.210 64 Q HA 0.291 4.633 4.340 0.003 0.000 0.252 64 Q C 1.376 176.996 176.000 -0.632 0.000 0.811 64 Q CA 0.183 55.620 55.803 -0.611 0.000 0.953 64 Q CB 0.654 28.962 28.738 -0.718 0.000 1.136 64 Q HN 0.552 nan 8.270 nan 0.000 0.491 65 E N -0.420 119.316 120.200 -0.773 0.000 2.175 65 E HA 0.077 4.429 4.350 0.003 0.000 0.195 65 E C -0.348 176.146 176.600 -0.177 0.000 0.934 65 E CA 0.011 56.113 56.400 -0.497 0.000 0.870 65 E CB 0.534 29.893 29.700 -0.567 0.000 0.838 65 E HN -0.055 nan 8.360 nan 0.000 0.474 66 F N 2.271 122.050 119.950 -0.286 0.000 2.495 66 F HA 0.098 4.627 4.527 0.003 0.000 0.365 66 F C 1.164 176.835 175.800 -0.215 0.000 1.090 66 F CA -0.433 57.443 58.000 -0.208 0.000 1.235 66 F CB 0.586 39.456 39.000 -0.217 0.000 1.119 66 F HN 0.018 nan 8.300 nan 0.000 0.562 67 D N 1.242 121.631 120.400 -0.019 0.000 2.324 67 D HA 0.015 4.657 4.640 0.003 0.000 0.212 67 D C 0.007 176.266 176.300 -0.068 0.000 0.984 67 D CA 0.876 54.776 54.000 -0.167 0.000 0.885 67 D CB 0.575 41.063 40.800 -0.520 0.000 0.996 67 D HN 0.593 nan 8.370 nan 0.000 0.505 68 E N 0.280 120.478 120.200 -0.002 0.000 2.308 68 E HA 0.419 4.771 4.350 0.003 0.000 0.275 68 E C -1.462 175.049 176.600 -0.149 0.000 0.890 68 E CA -0.726 55.637 56.400 -0.062 0.000 0.754 68 E CB 2.920 32.675 29.700 0.092 0.000 1.207 68 E HN -0.145 nan 8.360 nan 0.000 0.426 69 L N 3.221 124.269 121.223 -0.291 0.000 2.356 69 L HA 0.503 4.845 4.340 0.003 0.000 0.277 69 L C -1.981 174.677 176.870 -0.353 0.000 0.996 69 L CA -0.450 54.263 54.840 -0.211 0.000 0.822 69 L CB 0.726 42.756 42.059 -0.049 0.000 1.256 69 L HN 0.441 nan 8.230 nan 0.000 0.413 70 Y N 2.147 122.489 120.300 0.070 0.000 2.485 70 Y HA 0.803 5.355 4.550 0.003 0.000 0.345 70 Y C 0.519 176.448 175.900 0.048 0.000 0.998 70 Y CA -0.389 57.732 58.100 0.035 0.000 1.059 70 Y CB 2.433 40.903 38.460 0.017 0.000 1.234 70 Y HN 0.713 nan 8.280 nan 0.000 0.461 71 T N -1.625 113.028 114.554 0.165 0.000 2.887 71 T HA 0.545 4.897 4.350 0.003 0.000 0.292 71 T C -1.912 172.836 174.700 0.080 0.000 1.087 71 T CA -0.911 61.267 62.100 0.129 0.000 1.009 71 T CB 1.783 70.706 68.868 0.092 0.000 1.203 71 T HN 0.520 nan 8.240 nan 0.000 0.518 72 Y N 0.719 121.006 120.300 -0.021 0.000 2.341 72 Y HA 0.577 5.129 4.550 0.003 0.000 0.338 72 Y C -0.340 175.505 175.900 -0.092 0.000 0.965 72 Y CA -0.520 57.537 58.100 -0.071 0.000 1.108 72 Y CB 1.518 39.932 38.460 -0.077 0.000 1.180 72 Y HN 0.779 nan 8.280 nan 0.000 0.458 73 Q N 4.610 124.204 119.800 -0.343 0.000 2.451 73 Q HA 0.481 4.823 4.340 0.003 0.000 0.281 73 Q C -1.443 174.417 176.000 -0.233 0.000 1.099 73 Q CA -1.383 54.307 55.803 -0.188 0.000 0.806 73 Q CB 2.845 31.504 28.738 -0.131 0.000 1.419 73 Q HN 0.542 nan 8.270 nan 0.000 0.427 74 K N 2.231 122.555 120.400 -0.127 0.000 2.473 74 K HA 0.207 4.529 4.320 0.003 0.000 0.246 74 K C -1.086 175.478 176.600 -0.060 0.000 1.011 74 K CA -0.192 56.042 56.287 -0.089 0.000 0.984 74 K CB 0.750 33.211 32.500 -0.065 0.000 1.250 74 K HN 0.595 nan 8.250 nan 0.000 0.454 75 D N 0.778 121.138 120.400 -0.067 0.000 3.798 75 D HA -0.266 4.376 4.640 0.003 0.000 0.150 75 D C 0.535 176.810 176.300 -0.041 0.000 0.953 75 D CA 1.217 55.191 54.000 -0.044 0.000 1.089 75 D CB -0.388 40.401 40.800 -0.018 0.000 0.535 75 D HN 0.524 nan 8.370 nan 0.000 0.563 76 N N 0.978 119.667 118.700 -0.018 0.000 2.412 76 N HA -0.024 4.718 4.740 0.003 0.000 0.184 76 N C 0.546 176.057 175.510 0.001 0.000 1.101 76 N CA 0.156 53.201 53.050 -0.008 0.000 0.881 76 N CB 0.150 38.639 38.487 0.004 0.000 0.969 76 N HN 0.262 nan 8.380 nan 0.000 0.459 77 R N 1.440 121.938 120.500 -0.003 0.000 2.267 77 R HA 0.252 4.594 4.340 0.003 0.000 0.319 77 R C -0.336 175.960 176.300 -0.006 0.000 1.067 77 R CA -0.232 55.873 56.100 0.009 0.000 0.936 77 R CB 0.354 30.665 30.300 0.017 0.000 1.006 77 R HN -0.036 nan 8.270 nan 0.000 0.452 78 I N 7.579 128.163 120.570 0.023 0.000 2.352 78 I HA 0.077 4.249 4.170 0.003 0.000 0.290 78 I C 1.264 177.392 176.117 0.019 0.000 1.036 78 I CA 0.066 61.385 61.300 0.031 0.000 1.336 78 I CB 1.049 39.093 38.000 0.073 0.000 1.407 78 I HN 0.712 nan 8.210 nan 0.000 0.497 79 I N 2.357 122.920 120.570 -0.013 0.000 4.240 79 I HA 0.572 4.744 4.170 0.003 0.000 0.331 79 I C 0.455 176.557 176.117 -0.025 0.000 1.381 79 I CA -0.223 61.037 61.300 -0.066 0.000 1.136 79 I CB 0.695 38.466 38.000 -0.382 0.000 1.137 79 I HN 0.523 nan 8.210 nan 0.000 0.411 80 G N 1.186 110.011 108.800 0.042 0.000 2.732 80 G HA2 0.580 4.542 3.960 0.003 0.000 0.296 80 G HA3 0.580 4.542 3.960 0.003 0.000 0.296 80 G C -1.046 173.918 174.900 0.107 0.000 1.448 80 G CA -0.094 45.040 45.100 0.058 0.000 0.911 80 G HN 0.204 nan 8.290 nan 0.000 0.528 81 T N -1.494 113.122 114.554 0.103 0.000 2.894 81 T HA 0.818 5.170 4.350 0.003 0.000 0.309 81 T C -0.992 173.853 174.700 0.241 0.000 1.208 81 T CA -0.801 61.391 62.100 0.153 0.000 1.016 81 T CB 2.099 71.004 68.868 0.061 0.000 1.192 81 T HN 1.304 nan 8.240 nan 0.000 0.491 82 I N 0.650 121.381 120.570 0.268 0.000 2.753 82 I HA 0.655 4.827 4.170 0.003 0.000 0.291 82 I C -1.616 174.600 176.117 0.165 0.000 1.425 82 I CA -0.687 60.758 61.300 0.242 0.000 1.039 82 I CB 1.635 39.740 38.000 0.174 0.000 1.349 82 I HN 1.245 nan 8.210 nan 0.000 0.430 83 A N 7.414 130.236 122.820 0.003 0.000 2.413 83 A HA 0.912 5.234 4.320 0.003 0.000 0.307 83 A C -1.777 175.760 177.584 -0.078 0.000 1.087 83 A CA -0.609 51.279 52.037 -0.248 0.000 0.750 83 A CB 1.682 19.944 19.000 -1.229 0.000 1.296 83 A HN 0.622 nan 8.150 nan 0.000 0.423 84 L N 1.226 122.461 121.223 0.021 0.000 2.346 84 L HA 0.673 5.015 4.340 0.003 0.000 0.276 84 L C -1.109 175.855 176.870 0.158 0.000 1.006 84 L CA -0.990 53.955 54.840 0.175 0.000 0.817 84 L CB 2.025 44.294 42.059 0.351 0.000 1.272 84 L HN 0.408 nan 8.230 nan 0.000 0.421 85 V N 3.459 123.489 119.914 0.193 0.000 2.447 85 V HA 0.269 4.391 4.120 0.003 0.000 0.292 85 V C -0.628 175.553 176.094 0.145 0.000 1.021 85 V CA -0.259 62.096 62.300 0.092 0.000 0.850 85 V CB 1.155 33.063 31.823 0.142 0.000 1.005 85 V HN 0.826 nan 8.190 nan 0.000 0.426 86 Y N 2.154 122.486 120.300 0.053 0.000 2.795 86 Y HA 0.543 5.095 4.550 0.003 0.000 0.274 86 Y C 0.157 176.071 175.900 0.023 0.000 1.035 86 Y CA -1.033 57.091 58.100 0.041 0.000 1.252 86 Y CB 0.134 38.620 38.460 0.043 0.000 1.399 86 Y HN 0.326 nan 8.280 nan 0.000 0.579 87 K N 2.442 122.656 120.400 -0.311 0.000 2.235 87 K HA 0.410 4.732 4.320 0.003 0.000 0.266 87 K C -0.258 176.282 176.600 -0.100 0.000 0.980 87 K CA -1.022 55.161 56.287 -0.172 0.000 0.849 87 K CB 0.845 33.176 32.500 -0.283 0.000 1.098 87 K HN 0.056 nan 8.250 nan 0.000 0.445 88 R N 2.352 122.827 120.500 -0.041 0.000 3.109 88 R HA -0.203 4.139 4.340 0.003 0.000 0.241 88 R C 0.796 177.068 176.300 -0.047 0.000 0.882 88 R CA 0.535 56.613 56.100 -0.036 0.000 0.604 88 R CB -2.292 27.983 30.300 -0.041 0.000 1.040 88 R HN 0.880 nan 8.270 nan 0.000 0.480 89 I N -2.441 118.106 120.570 -0.038 0.000 2.756 89 I HA -0.146 4.026 4.170 0.003 0.000 0.262 89 I C 1.407 177.485 176.117 -0.065 0.000 1.225 89 I CA 1.073 62.341 61.300 -0.053 0.000 1.472 89 I CB -0.182 37.796 38.000 -0.037 0.000 1.094 89 I HN 0.050 nan 8.210 nan 0.000 0.454 90 K N 1.349 121.721 120.400 -0.047 0.000 2.525 90 K HA 0.061 4.383 4.320 0.003 0.000 0.192 90 K C 0.091 176.669 176.600 -0.037 0.000 1.029 90 K CA 0.564 56.824 56.287 -0.045 0.000 1.029 90 K CB 0.065 32.547 32.500 -0.030 0.000 0.814 90 K HN 0.548 nan 8.250 nan 0.000 0.503 91 E N 0.034 120.212 120.200 -0.037 0.000 3.729 91 E HA 0.112 4.464 4.350 0.003 0.000 0.195 91 E C -0.313 176.279 176.600 -0.014 0.000 1.005 91 E CA -0.029 56.358 56.400 -0.021 0.000 1.356 91 E CB 0.826 30.515 29.700 -0.019 0.000 1.138 91 E HN 0.006 nan 8.360 nan 0.000 0.450 92 K N -0.333 120.053 120.400 -0.022 0.000 2.447 92 K HA 0.171 4.493 4.320 0.003 0.000 0.205 92 K C 0.879 177.533 176.600 0.090 0.000 1.059 92 K CA 0.269 56.559 56.287 0.006 0.000 1.065 92 K CB 1.392 33.850 32.500 -0.069 0.000 0.885 92 K HN 0.309 nan 8.250 nan 0.000 0.545 93 G N 2.242 111.071 108.800 0.047 0.000 2.155 93 G HA2 -0.271 3.691 3.960 0.003 0.000 0.257 93 G HA3 -0.271 3.691 3.960 0.003 0.000 0.257 93 G C 0.149 175.050 174.900 0.001 0.000 0.983 93 G CA -0.097 45.056 45.100 0.088 0.000 0.676 93 G HN 0.272 nan 8.290 nan 0.000 0.528 94 I N 0.387 120.794 120.570 -0.271 0.000 2.587 94 I HA 0.177 4.349 4.170 0.003 0.000 0.284 94 I C 1.575 177.351 176.117 -0.568 0.000 1.134 94 I CA 0.283 61.075 61.300 -0.847 0.000 1.410 94 I CB 0.196 37.668 38.000 -0.881 0.000 1.392 94 I HN 0.452 nan 8.210 nan 0.000 0.545 95 W N 5.446 126.443 121.300 -0.504 0.000 3.058 95 W HA 0.184 4.846 4.660 0.003 0.000 0.306 95 W C 1.000 177.534 176.519 0.024 0.000 1.188 95 W CA -0.800 56.469 57.345 -0.126 0.000 1.651 95 W CB -0.796 28.700 29.460 0.060 0.000 1.051 95 W HN 0.600 nan 8.180 nan 0.000 0.592 96 W N 2.878 124.101 121.300 -0.128 0.000 3.433 96 W HA 0.558 5.220 4.660 0.003 0.000 0.376 96 W C -0.321 176.245 176.519 0.079 0.000 1.160 96 W CA -0.854 56.538 57.345 0.078 0.000 1.832 96 W CB -0.991 28.502 29.460 0.056 0.000 1.011 96 W HN -0.110 nan 8.180 nan 0.000 0.766 97 V N -1.444 118.442 119.914 -0.048 0.000 2.932 97 V HA 0.659 4.781 4.120 0.003 0.000 0.307 97 V C -2.107 173.974 176.094 -0.023 0.000 1.147 97 V CA -2.748 59.531 62.300 -0.035 0.000 0.951 97 V CB 1.542 33.271 31.823 -0.156 0.000 1.031 97 V HN -0.046 nan 8.190 nan 0.000 0.426 98 P HA 0.373 nan 4.420 nan 0.000 0.274 98 P C 0.395 177.676 177.300 -0.032 0.000 1.231 98 P CA -0.123 62.977 63.100 -0.001 0.000 0.790 98 P CB 1.315 33.019 31.700 0.007 0.000 0.951 99 E N 0.891 121.081 120.200 -0.017 0.000 2.150 99 E HA -0.182 4.170 4.350 0.003 0.000 0.193 99 E C 1.155 177.737 176.600 -0.030 0.000 0.985 99 E CA 1.172 57.558 56.400 -0.024 0.000 0.814 99 E CB -0.058 29.637 29.700 -0.009 0.000 0.752 99 E HN 0.553 nan 8.360 nan 0.000 0.466 100 E N 0.336 120.521 120.200 -0.026 0.000 2.418 100 E HA -0.027 4.325 4.350 0.003 0.000 0.197 100 E C 0.323 176.891 176.600 -0.053 0.000 1.026 100 E CA 0.349 56.733 56.400 -0.027 0.000 0.862 100 E CB 0.129 29.821 29.700 -0.012 0.000 0.799 100 E HN 0.049 nan 8.360 nan 0.000 0.518 104 E N 0.103 120.317 120.200 0.023 0.000 2.409 104 E HA -0.027 4.325 4.350 0.003 0.000 0.198 104 E C 0.534 177.166 176.600 0.054 0.000 1.024 104 E CA 0.985 57.410 56.400 0.041 0.000 0.861 104 E CB -0.068 29.652 29.700 0.034 0.000 0.788 104 E HN 0.409 nan 8.360 nan 0.000 0.521 105 K N 0.216 120.647 120.400 0.052 0.000 2.404 105 K HA 0.104 4.426 4.320 0.003 0.000 0.194 105 K C -0.053 176.614 176.600 0.111 0.000 1.023 105 K CA 0.024 56.352 56.287 0.067 0.000 1.094 105 K CB 0.859 33.397 32.500 0.064 0.000 0.841 105 K HN -0.097 nan 8.250 nan 0.000 0.523 106 V N 1.419 121.395 119.914 0.104 0.000 2.465 106 V HA 0.403 4.525 4.120 0.003 0.000 0.279 106 V C 0.435 176.635 176.094 0.176 0.000 1.045 106 V CA -0.847 61.542 62.300 0.149 0.000 0.938 106 V CB 1.386 33.201 31.823 -0.013 0.000 0.986 106 V HN 0.273 nan 8.190 nan 0.000 0.467 107 G N 4.629 113.578 108.800 0.249 0.000 2.530 107 G HA2 0.700 4.662 3.960 0.003 0.000 0.316 107 G HA3 0.700 4.662 3.960 0.003 0.000 0.316 107 G C -1.226 173.823 174.900 0.249 0.000 1.298 107 G CA -0.617 44.618 45.100 0.225 0.000 0.948 107 G HN 0.584 nan 8.290 nan 0.000 0.486 108 L N 2.165 123.525 121.223 0.229 0.000 2.317 108 L HA 0.569 4.911 4.340 0.003 0.000 0.281 108 L C -0.228 176.756 176.870 0.191 0.000 1.024 108 L CA -0.805 54.170 54.840 0.225 0.000 0.810 108 L CB 2.124 44.321 42.059 0.230 0.000 1.240 108 L HN 0.290 nan 8.230 nan 0.000 0.427 109 I N 2.667 123.335 120.570 0.163 0.000 2.378 109 I HA 0.390 4.562 4.170 0.003 0.000 0.291 109 I C -0.282 175.917 176.117 0.138 0.000 0.992 109 I CA -0.242 61.122 61.300 0.106 0.000 1.154 109 I CB 1.594 39.611 38.000 0.027 0.000 1.315 109 I HN 0.751 nan 8.210 nan 0.000 0.448 110 E N 4.543 124.823 120.200 0.134 0.000 2.442 110 E HA 0.385 4.737 4.350 0.003 0.000 0.271 110 E C -0.697 176.049 176.600 0.243 0.000 1.002 110 E CA -1.007 55.515 56.400 0.204 0.000 0.864 110 E CB 1.495 31.363 29.700 0.280 0.000 1.573 110 E HN 0.364 nan 8.360 nan 0.000 0.456 111 F N 0.860 120.880 119.950 0.116 0.000 3.079 111 F HA -0.225 4.304 4.527 0.003 0.000 0.274 111 F C -0.715 175.191 175.800 0.177 0.000 0.940 111 F CA 0.126 58.204 58.000 0.130 0.000 0.932 111 F CB -0.821 38.128 39.000 -0.086 0.000 0.891 111 F HN 0.417 nan 8.300 nan 0.000 0.722 112 F N 1.612 121.569 119.950 0.012 0.000 2.375 112 F HA 0.600 5.129 4.527 0.003 0.000 0.362 112 F C -0.506 175.226 175.800 -0.114 0.000 1.129 112 F CA -1.065 56.909 58.000 -0.043 0.000 1.154 112 F CB 0.620 39.611 39.000 -0.016 0.000 1.205 112 F HN -0.132 nan 8.300 nan 0.000 0.513 113 V N 6.212 125.969 119.914 -0.262 0.000 3.188 113 V HA 0.762 4.884 4.120 0.003 0.000 0.305 113 V C -1.763 174.143 176.094 -0.313 0.000 1.232 113 V CA -0.671 61.373 62.300 -0.427 0.000 1.043 113 V CB 2.719 34.361 31.823 -0.302 0.000 1.068 113 V HN 0.426 nan 8.190 nan 0.000 0.439 114 V N 2.953 122.693 119.914 -0.291 0.000 2.760 114 V HA 0.416 4.538 4.120 0.003 0.000 0.309 114 V C -0.525 175.519 176.094 -0.082 0.000 1.077 114 V CA -0.770 61.435 62.300 -0.159 0.000 0.910 114 V CB 1.867 33.586 31.823 -0.172 0.000 1.008 114 V HN 0.979 nan 8.190 nan 0.000 0.424 115 D N 6.729 127.134 120.400 0.009 0.000 2.533 115 D HA 0.017 4.659 4.640 0.003 0.000 0.236 115 D C -1.174 175.169 176.300 0.071 0.000 1.137 115 D CA -0.854 53.194 54.000 0.080 0.000 0.867 115 D CB 1.947 42.882 40.800 0.224 0.000 1.170 115 D HN 0.318 nan 8.370 nan 0.000 0.474 116 P HA -0.170 nan 4.420 nan 0.000 0.220 116 P C 0.900 178.163 177.300 -0.061 0.000 1.144 116 P CA 1.070 64.144 63.100 -0.044 0.000 0.800 116 P CB 0.310 31.970 31.700 -0.067 0.000 0.772 117 E N -1.537 118.629 120.200 -0.055 0.000 2.427 117 E HA -0.014 4.338 4.350 0.003 0.000 0.196 117 E C 0.284 176.592 176.600 -0.486 0.000 1.028 117 E CA 0.327 56.569 56.400 -0.263 0.000 0.864 117 E CB -0.134 29.367 29.700 -0.332 0.000 0.813 117 E HN 0.306 nan 8.360 nan 0.000 0.514 118 F N 0.672 120.585 119.950 -0.061 0.000 2.928 118 F HA 0.247 4.776 4.527 0.003 0.000 0.337 118 F C 0.107 175.852 175.800 -0.091 0.000 1.259 118 F CA -0.665 57.293 58.000 -0.069 0.000 1.267 118 F CB 0.653 39.611 39.000 -0.069 0.000 0.986 118 F HN -0.259 nan 8.300 nan 0.000 0.507 119 Q N 0.210 120.010 119.800 0.000 0.000 2.340 119 Q HA 0.497 4.839 4.340 0.003 0.000 0.249 119 Q C 1.114 177.096 176.000 -0.030 0.000 0.957 119 Q CA 0.771 56.556 55.803 -0.030 0.000 0.882 119 Q CB 1.173 29.875 28.738 -0.059 0.000 1.235 119 Q HN 0.579 nan 8.270 nan 0.000 0.439 120 G N 2.177 110.958 108.800 -0.032 0.000 2.249 120 G HA2 -0.340 3.622 3.960 0.003 0.000 0.273 120 G HA3 -0.340 3.622 3.960 0.003 0.000 0.273 120 G C 0.244 175.133 174.900 -0.018 0.000 1.036 120 G CA 0.701 45.785 45.100 -0.027 0.000 0.824 120 G HN 0.594 nan 8.290 nan 0.000 0.504 121 K N -0.853 119.538 120.400 -0.015 0.000 2.413 121 K HA 0.426 4.748 4.320 0.003 0.000 0.204 121 K C 1.810 178.384 176.600 -0.044 0.000 1.041 121 K CA 0.287 56.569 56.287 -0.008 0.000 1.082 121 K CB 0.720 33.245 32.500 0.043 0.000 0.871 121 K HN 1.179 nan 8.250 nan 0.000 0.535 122 G N 1.541 110.310 108.800 -0.052 0.000 2.176 122 G HA2 -0.296 3.666 3.960 0.003 0.000 0.253 122 G HA3 -0.296 3.666 3.960 0.003 0.000 0.253 122 G C 0.890 175.716 174.900 -0.123 0.000 0.979 122 G CA 0.291 45.354 45.100 -0.061 0.000 0.641 122 G HN 0.245 nan 8.290 nan 0.000 0.530 123 I N 1.154 121.596 120.570 -0.212 0.000 2.142 123 I HA -0.081 4.091 4.170 0.003 0.000 0.240 123 I C 3.075 179.122 176.117 -0.118 0.000 1.078 123 I CA 1.851 62.925 61.300 -0.377 0.000 1.343 123 I CB -0.700 37.026 38.000 -0.456 0.000 1.046 123 I HN 0.279 nan 8.210 nan 0.000 0.405 124 G N 0.183 108.982 108.800 -0.002 0.000 2.476 124 G HA2 -0.266 3.696 3.960 0.003 0.000 0.218 124 G HA3 -0.266 3.696 3.960 0.003 0.000 0.218 124 G C 1.762 176.812 174.900 0.250 0.000 1.164 124 G CA 1.149 46.389 45.100 0.232 0.000 0.768 124 G HN 0.370 nan 8.290 nan 0.000 0.560 125 S N 0.192 115.954 115.700 0.103 0.000 2.359 125 S HA -0.143 4.329 4.470 0.003 0.000 0.224 125 S C 2.542 177.158 174.600 0.027 0.000 1.035 125 S CA 1.795 60.027 58.200 0.052 0.000 1.018 125 S CB -0.610 62.604 63.200 0.023 0.000 0.876 125 S HN 0.474 nan 8.310 nan 0.000 0.448 126 T N 2.990 117.558 114.554 0.023 0.000 2.652 126 T HA -0.057 4.295 4.350 0.003 0.000 0.267 126 T C 1.773 176.513 174.700 0.066 0.000 1.039 126 T CA 1.237 63.364 62.100 0.045 0.000 1.153 126 T CB -0.539 68.359 68.868 0.051 0.000 0.863 126 T HN 0.238 nan 8.240 nan 0.000 0.428 127 L N 0.115 121.377 121.223 0.065 0.000 2.017 127 L HA -0.069 4.273 4.340 0.003 0.000 0.208 127 L C 2.490 179.323 176.870 -0.062 0.000 1.073 127 L CA 0.875 55.746 54.840 0.052 0.000 0.745 127 L CB -0.582 41.566 42.059 0.147 0.000 0.894 127 L HN 0.212 nan 8.230 nan 0.000 0.432 128 L N 0.095 121.179 121.223 -0.232 0.000 2.017 128 L HA -0.228 4.114 4.340 0.003 0.000 0.208 128 L C 2.449 179.219 176.870 -0.166 0.000 1.073 128 L CA 1.825 56.440 54.840 -0.376 0.000 0.745 128 L CB -0.547 41.251 42.059 -0.435 0.000 0.894 128 L HN 0.233 nan 8.230 nan 0.000 0.432 129 E N -1.471 118.682 120.200 -0.079 0.000 2.077 129 E HA -0.285 4.067 4.350 0.003 0.000 0.193 129 E C 2.126 178.701 176.600 -0.040 0.000 0.989 129 E CA 1.426 57.796 56.400 -0.051 0.000 0.800 129 E CB -0.305 29.386 29.700 -0.014 0.000 0.746 129 E HN 0.519 nan 8.360 nan 0.000 0.452 130 F N 0.960 120.821 119.950 -0.149 0.000 2.075 130 F HA -0.185 4.345 4.527 0.004 0.000 0.297 130 F C 2.096 177.761 175.800 -0.225 0.000 1.113 130 F CA 1.720 59.606 58.000 -0.191 0.000 1.218 130 F CB -0.599 38.263 39.000 -0.230 0.000 0.984 130 F HN 0.059 nan 8.300 nan 0.000 0.472 131 A N 0.014 122.806 122.820 -0.046 0.000 1.892 131 A HA -0.199 4.123 4.320 0.003 0.000 0.218 131 A C 2.320 179.796 177.584 -0.180 0.000 1.188 131 A CA 2.315 54.286 52.037 -0.110 0.000 0.631 131 A CB -1.507 17.460 19.000 -0.055 0.000 0.822 131 A HN 0.310 nan 8.150 nan 0.000 0.447 132 V N 0.032 119.846 119.914 -0.167 0.000 2.332 132 V HA -0.301 3.821 4.120 0.003 0.000 0.248 132 V C 2.567 178.549 176.094 -0.187 0.000 1.055 132 V CA 2.550 64.757 62.300 -0.155 0.000 1.038 132 V CB -0.652 31.090 31.823 -0.135 0.000 0.651 132 V HN 0.695 nan 8.190 nan 0.000 0.450 133 K N 0.005 120.264 120.400 -0.236 0.000 2.026 133 K HA -0.249 4.073 4.320 0.003 0.000 0.208 133 K C 2.362 178.776 176.600 -0.310 0.000 1.048 133 K CA 1.732 57.865 56.287 -0.258 0.000 0.929 133 K CB -0.165 32.165 32.500 -0.284 0.000 0.713 133 K HN 0.235 nan 8.250 nan 0.000 0.439 134 R N 0.778 121.006 120.500 -0.454 0.000 2.083 134 R HA -0.133 4.209 4.340 0.003 0.000 0.237 134 R C 2.037 178.167 176.300 -0.282 0.000 1.137 134 R CA 1.432 57.280 56.100 -0.420 0.000 0.951 134 R CB -0.901 29.077 30.300 -0.538 0.000 0.851 134 R HN 0.189 nan 8.270 nan 0.000 0.434 135 L N 0.822 121.905 121.223 -0.233 0.000 2.012 135 L HA -0.073 4.269 4.340 0.003 0.000 0.210 135 L C 2.359 179.121 176.870 -0.180 0.000 1.073 135 L CA 1.917 56.637 54.840 -0.199 0.000 0.748 135 L CB -0.788 41.205 42.059 -0.110 0.000 0.891 135 L HN 0.208 nan 8.230 nan 0.000 0.431 136 R N -1.324 119.083 120.500 -0.155 0.000 2.105 136 R HA -0.151 4.191 4.340 0.003 0.000 0.239 136 R C 2.285 178.508 176.300 -0.128 0.000 1.135 136 R CA 1.515 57.539 56.100 -0.125 0.000 0.967 136 R CB -0.436 29.794 30.300 -0.117 0.000 0.861 136 R HN 0.338 nan 8.270 nan 0.000 0.442 137 S N 0.869 116.476 115.700 -0.155 0.000 2.356 137 S HA -0.058 4.414 4.470 0.003 0.000 0.223 137 S C 1.571 176.090 174.600 -0.136 0.000 1.032 137 S CA 0.820 58.936 58.200 -0.139 0.000 1.005 137 S CB -0.085 63.021 63.200 -0.157 0.000 0.867 137 S HN 0.168 nan 8.310 nan 0.000 0.449 138 L N 1.248 122.358 121.223 -0.188 0.000 2.700 138 L HA 0.086 4.428 4.340 0.003 0.000 0.240 138 L C 1.626 178.412 176.870 -0.141 0.000 1.162 138 L CA 1.025 55.742 54.840 -0.205 0.000 0.874 138 L CB -2.033 39.780 42.059 -0.410 0.000 1.001 138 L HN 0.563 nan 8.230 nan 0.000 0.447 139 G N 0.572 109.308 108.800 -0.108 0.000 2.225 139 G HA2 -0.256 3.706 3.960 0.003 0.000 0.264 139 G HA3 -0.256 3.706 3.960 0.003 0.000 0.264 139 G C 0.255 175.127 174.900 -0.046 0.000 1.060 139 G CA 0.098 45.159 45.100 -0.065 0.000 0.833 139 G HN 0.284 nan 8.290 nan 0.000 0.498 140 K N 0.483 120.845 120.400 -0.064 0.000 2.259 140 K HA 0.427 4.749 4.320 0.003 0.000 0.252 140 K C -0.825 175.775 176.600 -0.001 0.000 0.936 140 K CA -0.872 55.408 56.287 -0.012 0.000 0.810 140 K CB 1.736 34.223 32.500 -0.022 0.000 1.143 140 K HN 0.126 nan 8.250 nan 0.000 0.427 141 D N 4.281 124.718 120.400 0.062 0.000 2.313 141 D HA 0.173 4.815 4.640 0.003 0.000 0.239 141 D C -2.167 174.146 176.300 0.023 0.000 1.142 141 D CA -1.289 52.721 54.000 0.015 0.000 0.847 141 D CB 1.150 41.989 40.800 0.064 0.000 1.082 141 D HN 0.104 nan 8.370 nan 0.000 0.480 142 P HA 0.107 nan 4.420 nan 0.000 0.271 142 P C -1.094 176.094 177.300 -0.187 0.000 1.220 142 P CA 0.040 63.108 63.100 -0.053 0.000 0.768 142 P CB 0.403 32.053 31.700 -0.084 0.000 0.848 143 Y N 1.170 121.489 120.300 0.032 0.000 2.545 143 Y HA 0.489 5.041 4.550 0.003 0.000 0.348 143 Y C 0.443 176.378 175.900 0.057 0.000 1.002 143 Y CA -0.754 57.372 58.100 0.044 0.000 1.039 143 Y CB 2.418 40.913 38.460 0.060 0.000 1.271 143 Y HN 0.246 nan 8.280 nan 0.000 0.467 144 V N -0.558 119.482 119.914 0.210 0.000 2.962 144 V HA 0.876 4.998 4.120 0.003 0.000 0.313 144 V C -1.345 174.821 176.094 0.120 0.000 1.099 144 V CA -1.074 61.310 62.300 0.141 0.000 0.971 144 V CB 1.620 33.487 31.823 0.074 0.000 1.028 144 V HN 0.451 nan 8.190 nan 0.000 0.430 145 V N 2.419 122.363 119.914 0.050 0.000 2.448 145 V HA 0.769 4.891 4.120 0.003 0.000 0.295 145 V C 0.399 176.280 176.094 -0.355 0.000 1.025 145 V CA 0.300 62.563 62.300 -0.062 0.000 0.859 145 V CB 1.659 33.507 31.823 0.042 0.000 0.988 145 V HN 1.277 nan 8.190 nan 0.000 0.431 146 T N 0.834 115.166 114.554 -0.371 0.000 2.942 146 T HA 0.797 5.149 4.350 0.003 0.000 0.289 146 T C -0.977 173.381 174.700 -0.571 0.000 1.044 146 T CA -0.559 61.260 62.100 -0.468 0.000 1.023 146 T CB 1.762 70.560 68.868 -0.118 0.000 1.123 146 T HN 0.168 nan 8.240 nan 0.000 0.512 147 F N 1.914 121.963 119.950 0.164 0.000 2.434 147 F HA 0.399 4.928 4.527 0.003 0.000 0.367 147 F C -1.418 174.474 175.800 0.154 0.000 1.093 147 F CA -2.556 55.541 58.000 0.161 0.000 1.085 147 F CB 1.361 40.458 39.000 0.161 0.000 1.322 147 F HN 0.389 nan 8.300 nan 0.000 0.452 148 P HA -0.211 nan 4.420 nan 0.000 0.217 148 P C 0.914 178.344 177.300 0.217 0.000 1.148 148 P CA 1.412 64.635 63.100 0.206 0.000 0.828 148 P CB 0.414 32.215 31.700 0.168 0.000 0.783 149 N N -0.766 118.075 118.700 0.235 0.000 2.443 149 N HA -0.073 4.669 4.740 0.003 0.000 0.184 149 N C 1.213 176.859 175.510 0.227 0.000 1.037 149 N CA 0.497 53.675 53.050 0.214 0.000 0.896 149 N CB -0.661 37.940 38.487 0.189 0.000 0.959 149 N HN 0.056 nan 8.380 nan 0.000 0.442 150 L N 0.806 122.158 121.223 0.216 0.000 2.599 150 L HA 0.105 4.447 4.340 0.003 0.000 0.230 150 L C 0.789 177.712 176.870 0.087 0.000 1.141 150 L CA 0.332 55.237 54.840 0.108 0.000 0.877 150 L CB -0.972 41.099 42.059 0.020 0.000 1.009 150 L HN 0.163 nan 8.230 nan 0.000 0.447 151 E N 0.459 120.757 120.200 0.165 0.000 2.465 151 E HA -0.039 4.313 4.350 0.003 0.000 0.260 151 E C 1.298 177.977 176.600 0.131 0.000 0.980 151 E CA 0.530 57.022 56.400 0.154 0.000 0.927 151 E CB 1.251 31.062 29.700 0.185 0.000 0.934 151 E HN 0.251 nan 8.360 nan 0.000 0.459 152 A N 5.660 128.509 122.820 0.049 0.000 1.909 152 A HA -0.283 4.039 4.320 0.003 0.000 0.221 152 A C 1.786 179.310 177.584 -0.100 0.000 1.223 152 A CA 2.123 54.118 52.037 -0.070 0.000 0.658 152 A CB -0.997 17.892 19.000 -0.186 0.000 0.831 152 A HN 0.828 nan 8.150 nan 0.000 0.462 153 Y N 0.188 120.490 120.300 0.003 0.000 2.133 153 Y HA -0.147 4.405 4.550 0.004 0.000 0.287 153 Y C 3.165 179.107 175.900 0.071 0.000 1.134 153 Y CA 1.612 59.664 58.100 -0.079 0.000 1.133 153 Y CB -0.643 37.816 38.460 -0.001 0.000 0.987 153 Y HN 0.303 nan 8.280 nan 0.000 0.502 154 S N -0.589 115.320 115.700 0.349 0.000 2.359 154 S HA -0.314 4.158 4.470 0.003 0.000 0.223 154 S C 1.835 176.608 174.600 0.288 0.000 1.039 154 S CA 1.840 60.241 58.200 0.334 0.000 1.042 154 S CB -0.954 62.408 63.200 0.270 0.000 0.915 154 S HN 0.568 nan 8.310 nan 0.000 0.439 155 Y N 0.674 121.042 120.300 0.114 0.000 2.114 155 Y HA -0.297 4.255 4.550 0.003 0.000 0.282 155 Y C 2.255 178.199 175.900 0.075 0.000 1.165 155 Y CA 1.957 60.093 58.100 0.060 0.000 1.148 155 Y CB -0.676 37.773 38.460 -0.017 0.000 0.972 155 Y HN 0.334 nan 8.280 nan 0.000 0.504 156 Y N -0.350 119.989 120.300 0.066 0.000 2.145 156 Y HA -0.194 4.358 4.550 0.003 0.000 0.286 156 Y C 0.819 176.700 175.900 -0.032 0.000 1.145 156 Y CA 1.168 59.224 58.100 -0.074 0.000 1.148 156 Y CB -0.751 37.564 38.460 -0.242 0.000 0.981 156 Y HN 0.058 nan 8.280 nan 0.000 0.507 160 K N 1.094 121.627 120.400 0.221 0.000 2.570 160 K HA 0.308 4.630 4.320 0.003 0.000 0.210 160 K C 0.679 177.648 176.600 0.616 0.000 1.048 160 K CA 0.653 57.205 56.287 0.441 0.000 1.167 160 K CB 0.516 33.225 32.500 0.348 0.000 0.892 160 K HN 0.379 nan 8.250 nan 0.000 0.480 161 G N -0.142 108.997 108.800 0.564 0.000 2.157 161 G HA2 -0.266 3.696 3.960 0.003 0.000 0.239 161 G HA3 -0.266 3.696 3.960 0.003 0.000 0.239 161 G C -0.148 174.798 174.900 0.077 0.000 0.982 161 G CA -0.425 44.925 45.100 0.418 0.000 0.650 161 G HN 0.243 nan 8.290 nan 0.000 0.527 162 F N 0.861 120.960 119.950 0.248 0.000 2.385 162 F HA 0.784 5.313 4.527 0.003 0.000 0.336 162 F C 0.930 176.793 175.800 0.106 0.000 1.100 162 F CA -0.609 57.496 58.000 0.176 0.000 1.116 162 F CB 1.237 40.348 39.000 0.185 0.000 1.166 162 F HN -0.031 nan 8.300 nan 0.000 0.511 163 R N 2.242 122.880 120.500 0.229 0.000 2.750 163 R HA 0.206 4.548 4.340 0.003 0.000 0.281 163 R C -0.779 175.614 176.300 0.155 0.000 0.972 163 R CA -0.752 55.436 56.100 0.147 0.000 0.912 163 R CB 1.954 32.289 30.300 0.059 0.000 1.187 163 R HN 0.637 nan 8.270 nan 0.000 0.464 164 E N 4.170 124.449 120.200 0.132 0.000 2.360 164 E HA 0.127 4.479 4.350 0.003 0.000 0.269 164 E C -0.283 176.376 176.600 0.099 0.000 1.022 164 E CA -0.010 56.465 56.400 0.124 0.000 0.887 164 E CB 0.404 30.171 29.700 0.112 0.000 0.990 164 E HN 0.536 nan 8.360 nan 0.000 0.426 168 Y N 1.627 121.698 120.300 -0.381 0.000 2.634 168 Y HA 0.298 4.850 4.550 0.003 0.000 0.340 168 Y C 1.183 176.860 175.900 -0.372 0.000 1.058 168 Y CA -0.812 56.969 58.100 -0.531 0.000 1.081 168 Y CB 1.949 39.647 38.460 -1.270 0.000 1.295 168 Y HN 0.606 nan 8.280 nan 0.000 0.487 169 K N 0.330 120.677 120.400 -0.089 0.000 2.097 169 K HA -0.146 4.176 4.320 0.003 0.000 0.206 169 K C 0.557 177.155 176.600 -0.002 0.000 1.049 169 K CA 2.165 58.435 56.287 -0.029 0.000 0.933 169 K CB 0.114 32.620 32.500 0.011 0.000 0.717 169 K HN 0.756 nan 8.250 nan 0.000 0.442 170 E N -0.977 119.219 120.200 -0.007 0.000 2.476 170 E HA 0.099 4.451 4.350 0.003 0.000 0.199 170 E C -0.514 176.230 176.600 0.240 0.000 1.021 170 E CA -0.151 56.327 56.400 0.129 0.000 0.907 170 E CB 0.424 30.255 29.700 0.218 0.000 0.974 170 E HN 0.225 nan 8.360 nan 0.000 0.489 171 F N -2.327 117.694 119.950 0.120 0.000 2.773 171 F HA 0.568 5.097 4.527 0.003 0.000 0.314 171 F C -1.448 174.447 175.800 0.158 0.000 1.160 171 F CA -1.570 56.490 58.000 0.100 0.000 0.920 171 F CB 1.203 40.221 39.000 0.030 0.000 1.323 171 F HN -0.301 nan 8.300 nan 0.000 0.457 172 V N 3.131 123.251 119.914 0.344 0.000 2.623 172 V HA 0.651 4.773 4.120 0.003 0.000 0.304 172 V C -1.096 175.181 176.094 0.305 0.000 1.054 172 V CA -0.772 61.685 62.300 0.262 0.000 0.882 172 V CB 1.692 33.618 31.823 0.172 0.000 1.002 172 V HN 0.812 nan 8.190 nan 0.000 0.424 173 I N 6.897 127.652 120.570 0.307 0.000 2.396 173 I HA 0.415 4.588 4.170 0.003 0.000 0.292 173 I C -0.787 175.429 176.117 0.165 0.000 0.999 173 I CA -0.382 61.053 61.300 0.226 0.000 1.310 173 I CB 1.468 39.615 38.000 0.245 0.000 1.404 173 I HN 0.440 nan 8.210 nan 0.000 0.496 174 L N 6.663 127.959 121.223 0.121 0.000 2.362 174 L HA 0.507 4.849 4.340 0.003 0.000 0.271 174 L C -0.283 176.740 176.870 0.254 0.000 1.002 174 L CA -0.399 54.544 54.840 0.171 0.000 0.818 174 L CB 1.673 43.822 42.059 0.150 0.000 1.298 174 L HN 0.455 nan 8.230 nan 0.000 0.420 175 K N 1.971 122.538 120.400 0.277 0.000 2.270 175 K HA 0.471 4.793 4.320 0.003 0.000 0.255 175 K C -1.200 175.482 176.600 0.136 0.000 0.936 175 K CA -0.638 55.790 56.287 0.235 0.000 0.809 175 K CB 1.276 33.843 32.500 0.112 0.000 1.131 175 K HN 0.399 nan 8.250 nan 0.000 0.427 176 F N 4.209 124.007 119.950 -0.254 0.000 2.467 176 F HA 0.230 4.759 4.527 0.003 0.000 0.362 176 F C -0.162 175.446 175.800 -0.320 0.000 1.090 176 F CA -0.310 57.232 58.000 -0.763 0.000 1.202 176 F CB 0.596 38.955 39.000 -1.068 0.000 1.113 176 F HN 0.503 nan 8.300 nan 0.000 0.541 177 N N 5.514 123.592 118.700 -1.036 0.000 2.707 177 N HA 0.045 4.787 4.740 0.003 0.000 0.235 177 N C 0.884 175.858 175.510 -0.893 0.000 1.028 177 N CA -0.085 52.554 53.050 -0.686 0.000 0.906 177 N CB -0.013 38.277 38.487 -0.329 0.000 1.131 177 N HN 0.975 nan 8.380 nan 0.000 0.509 178 H N 2.998 121.519 119.070 -0.914 0.000 2.319 178 H HA -0.064 4.494 4.556 0.003 0.000 0.299 178 H C 1.021 176.249 175.328 -0.167 0.000 1.092 178 H CA 1.460 57.240 56.048 -0.446 0.000 1.302 178 H CB 0.695 30.448 29.762 -0.015 0.000 1.373 178 H HN 0.454 nan 8.280 nan 0.000 0.497 179 K N 0.306 120.633 120.400 -0.122 0.000 2.286 179 K HA -0.179 4.143 4.320 0.003 0.000 0.203 179 K C 2.155 178.692 176.600 -0.107 0.000 1.045 179 K CA 1.348 57.551 56.287 -0.140 0.000 0.935 179 K CB 0.058 32.494 32.500 -0.107 0.000 0.737 179 K HN 0.326 nan 8.250 nan 0.000 0.460 180 K N 0.170 120.504 120.400 -0.110 0.000 2.244 180 K HA 0.021 4.343 4.320 0.003 0.000 0.200 180 K C 0.712 177.293 176.600 -0.031 0.000 1.052 180 K CA -0.129 56.109 56.287 -0.081 0.000 0.980 180 K CB 0.115 32.557 32.500 -0.098 0.000 0.838 180 K HN -0.061 nan 8.250 nan 0.000 0.481 181 F N 0.000 119.847 119.950 -0.171 0.000 2.286 181 F HA 0.000 4.529 4.527 0.003 0.000 0.279 181 F CA 0.000 57.973 58.000 -0.045 0.000 1.383 181 F CB 0.000 39.008 39.000 0.014 0.000 1.145 181 F HN 0.000 nan 8.300 nan 0.000 0.574