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 3mml_1_G DATA FIRST_RESID 2 DATA SEQUENCE GTTLEVLRTG PLALVEDLGR PGLAHXGVTR SGAADRRSHT LANRLVANPG DATA SEQUENCE ESATIEVTFG GFSARVCGGD VAIAVTGADT DPAVNGIPFG TNSIHHVHDG DATA SEQUENCE QVISLGAPHS GLRSYLAVRG GIDVTPVLGS RSYDVXSAIG PSPLRPGDVL DATA SEQUENCE PVGEHTDEFP ELDQAPVAAI AEDVVELQVV PGPRDDWFVD PDILVRTNWL DATA SEQUENCE VTNRSDRVGX RLVGXPLEYR NPDRQLPSEG ATRGAIQVPP NGFPVILGPD DATA SEQUENCE HPVTGGYPVI GVVTEEDIDK LGQVRPGQTV RLHWAYPR 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.921 174.900 0.034 0.000 0.946 2 G CA 0.000 45.113 45.100 0.022 0.000 0.502 3 T N 1.784 116.367 114.554 0.050 0.000 2.856 3 T HA 0.706 5.057 4.350 0.000 0.000 0.292 3 T C 0.600 175.337 174.700 0.062 0.000 0.980 3 T CA 0.274 62.413 62.100 0.064 0.000 1.091 3 T CB 1.248 70.172 68.868 0.093 0.000 0.936 3 T HN 1.075 nan 8.240 nan 0.000 0.503 4 T N 0.509 115.098 114.554 0.057 0.000 2.901 4 T HA 0.728 5.078 4.350 0.000 0.000 0.293 4 T C -0.956 173.780 174.700 0.060 0.000 1.084 4 T CA -1.054 61.079 62.100 0.055 0.000 1.008 4 T CB 0.946 69.841 68.868 0.045 0.000 1.170 4 T HN 0.371 nan 8.240 nan 0.000 0.509 5 L N 1.490 122.754 121.223 0.068 0.000 2.325 5 L HA 0.531 4.871 4.340 0.000 0.000 0.281 5 L C 0.153 177.063 176.870 0.067 0.000 1.004 5 L CA -0.786 54.102 54.840 0.079 0.000 0.823 5 L CB 1.695 43.827 42.059 0.121 0.000 1.236 5 L HN 0.811 nan 8.230 nan 0.000 0.415 6 E N 3.541 123.763 120.200 0.038 0.000 2.115 6 E HA 0.276 4.626 4.350 0.000 0.000 0.282 6 E C -1.026 175.557 176.600 -0.028 0.000 0.987 6 E CA -0.722 55.686 56.400 0.013 0.000 0.797 6 E CB 1.722 31.423 29.700 0.002 0.000 1.086 6 E HN 0.331 nan 8.360 nan 0.000 0.397 7 V N 7.258 127.154 119.914 -0.029 0.000 2.446 7 V HA -0.024 4.096 4.120 0.000 0.000 0.276 7 V C 1.292 177.296 176.094 -0.151 0.000 1.030 7 V CA 0.337 62.559 62.300 -0.129 0.000 1.033 7 V CB 0.525 32.341 31.823 -0.013 0.000 0.993 7 V HN 0.804 nan 8.190 nan 0.000 0.477 8 L N 4.022 125.106 121.223 -0.232 0.000 2.298 8 L HA 0.325 4.665 4.340 0.000 0.000 0.209 8 L C 1.131 177.909 176.870 -0.152 0.000 1.084 8 L CA 0.616 55.361 54.840 -0.158 0.000 0.816 8 L CB 0.058 42.031 42.059 -0.142 0.000 0.967 8 L HN 0.605 nan 8.230 nan 0.000 0.460 9 R N -0.998 119.364 120.500 -0.229 0.000 2.594 9 R HA 0.194 4.534 4.340 0.000 0.000 0.265 9 R C 0.118 176.296 176.300 -0.202 0.000 1.070 9 R CA 0.427 56.431 56.100 -0.159 0.000 0.909 9 R CB 1.456 31.678 30.300 -0.131 0.000 1.243 9 R HN -0.011 nan 8.270 nan 0.000 0.455 10 T N -0.436 114.099 114.554 -0.030 0.000 3.018 10 T HA 0.427 4.777 4.350 0.000 0.000 0.246 10 T C 1.004 175.819 174.700 0.193 0.000 1.026 10 T CA 0.499 62.691 62.100 0.152 0.000 1.081 10 T CB 0.244 69.200 68.868 0.146 0.000 0.970 10 T HN 1.061 nan 8.240 nan 0.000 0.475 11 G N 2.073 110.932 108.800 0.097 0.000 2.725 11 G HA2 -0.084 3.877 3.960 0.000 0.000 0.220 11 G HA3 -0.084 3.877 3.960 0.000 0.000 0.220 11 G C -2.019 172.935 174.900 0.089 0.000 1.357 11 G CA -0.367 44.791 45.100 0.095 0.000 0.866 11 G HN 0.217 nan 8.290 nan 0.000 0.548 12 P HA 0.105 nan 4.420 nan 0.000 0.216 12 P C 0.618 177.975 177.300 0.095 0.000 1.153 12 P CA 1.591 64.749 63.100 0.098 0.000 0.858 12 P CB 0.128 31.927 31.700 0.166 0.000 0.789 13 L N -2.168 119.114 121.223 0.099 0.000 2.737 13 L HA 0.603 4.943 4.340 0.000 0.000 0.261 13 L C -1.686 175.200 176.870 0.027 0.000 0.949 13 L CA -0.879 53.997 54.840 0.059 0.000 0.952 13 L CB 1.200 43.297 42.059 0.062 0.000 1.337 13 L HN -0.198 nan 8.230 nan 0.000 0.430 14 A N 6.220 129.054 122.820 0.023 0.000 2.291 14 A HA 0.857 5.177 4.320 0.000 0.000 0.311 14 A C -1.357 176.191 177.584 -0.059 0.000 1.224 14 A CA -0.378 51.639 52.037 -0.033 0.000 0.821 14 A CB 0.614 19.660 19.000 0.076 0.000 1.172 14 A HN 0.619 nan 8.150 nan 0.000 0.494 15 L N 2.681 123.853 121.223 -0.084 0.000 2.354 15 L HA 0.536 4.876 4.340 0.000 0.000 0.269 15 L C -0.455 176.395 176.870 -0.034 0.000 1.005 15 L CA -1.247 53.568 54.840 -0.041 0.000 0.819 15 L CB 2.070 44.155 42.059 0.043 0.000 1.311 15 L HN 0.372 nan 8.230 nan 0.000 0.423 16 V N 2.074 121.990 119.914 0.004 0.000 2.488 16 V HA 0.296 4.416 4.120 0.000 0.000 0.277 16 V C -0.052 176.078 176.094 0.060 0.000 1.046 16 V CA -0.291 62.025 62.300 0.027 0.000 0.986 16 V CB 0.866 32.711 31.823 0.036 0.000 0.989 16 V HN 0.645 nan 8.190 nan 0.000 0.475 17 E N 3.449 123.685 120.200 0.060 0.000 2.356 17 E HA 0.532 4.882 4.350 0.000 0.000 0.275 17 E C -0.998 175.579 176.600 -0.038 0.000 0.904 17 E CA -0.604 55.806 56.400 0.018 0.000 0.757 17 E CB 2.836 32.557 29.700 0.035 0.000 1.232 17 E HN 0.898 nan 8.360 nan 0.000 0.442 18 D N 0.128 120.438 120.400 -0.150 0.000 3.224 18 D HA 0.217 4.857 4.640 0.000 0.000 0.268 18 D C 0.793 176.891 176.300 -0.337 0.000 1.310 18 D CA -0.629 53.262 54.000 -0.182 0.000 1.035 18 D CB 0.153 40.975 40.800 0.037 0.000 1.293 18 D HN 0.283 nan 8.370 nan 0.000 0.630 19 L N -0.240 120.914 121.223 -0.114 0.000 2.591 19 L HA 0.448 4.788 4.340 0.000 0.000 0.228 19 L C 1.210 178.039 176.870 -0.068 0.000 1.133 19 L CA 0.568 55.354 54.840 -0.090 0.000 0.880 19 L CB -0.882 41.179 42.059 0.003 0.000 1.033 19 L HN 0.796 nan 8.230 nan 0.000 0.450 20 G N 1.730 110.491 108.800 -0.065 0.000 2.660 20 G HA2 -0.232 3.728 3.960 0.000 0.000 0.247 20 G HA3 -0.232 3.728 3.960 0.000 0.000 0.247 20 G C -0.240 174.641 174.900 -0.032 0.000 1.328 20 G CA -0.374 44.695 45.100 -0.051 0.000 0.884 20 G HN 0.443 nan 8.290 nan 0.000 0.531 21 R N 0.050 120.527 120.500 -0.038 0.000 2.664 21 R HA 0.474 4.814 4.340 0.000 0.000 0.281 21 R C -2.471 173.812 176.300 -0.027 0.000 1.383 21 R CA -1.460 54.622 56.100 -0.030 0.000 1.563 21 R CB 1.664 31.941 30.300 -0.039 0.000 1.131 21 R HN 0.506 nan 8.270 nan 0.000 0.599 22 P HA 0.059 nan 4.420 nan 0.000 0.273 22 P C 0.577 177.886 177.300 0.016 0.000 1.250 22 P CA 0.581 63.681 63.100 -0.000 0.000 0.793 22 P CB 0.691 32.396 31.700 0.008 0.000 1.011 23 G N 0.275 109.093 108.800 0.031 0.000 2.179 23 G HA2 -0.233 3.727 3.960 0.000 0.000 0.257 23 G HA3 -0.233 3.727 3.960 0.000 0.000 0.257 23 G C 0.403 175.377 174.900 0.124 0.000 1.010 23 G CA 0.327 45.471 45.100 0.073 0.000 0.736 23 G HN 0.499 nan 8.290 nan 0.000 0.513 24 L N -0.657 120.570 121.223 0.006 0.000 2.818 24 L HA 0.417 4.757 4.340 0.000 0.000 0.243 24 L C 2.556 179.269 176.870 -0.261 0.000 1.185 24 L CA 0.431 55.166 54.840 -0.176 0.000 0.988 24 L CB -0.025 41.934 42.059 -0.166 0.000 1.292 24 L HN 0.285 nan 8.230 nan 0.000 0.519 25 A N 0.123 122.893 122.820 -0.083 0.000 1.978 25 A HA -0.169 4.151 4.320 0.000 0.000 0.220 25 A C 1.398 178.938 177.584 -0.073 0.000 1.170 25 A CA 0.970 52.972 52.037 -0.059 0.000 0.636 25 A CB -0.794 18.214 19.000 0.013 0.000 0.810 25 A HN 0.594 nan 8.150 nan 0.000 0.448 29 V N 1.567 121.390 119.914 -0.153 0.000 2.370 29 V HA 0.563 4.683 4.120 0.000 0.000 0.279 29 V C 0.808 176.810 176.094 -0.154 0.000 1.029 29 V CA -0.307 61.903 62.300 -0.149 0.000 0.870 29 V CB 1.318 33.054 31.823 -0.145 0.000 0.984 29 V HN 0.200 nan 8.190 nan 0.000 0.451 30 T N 3.906 118.349 114.554 -0.186 0.000 2.868 30 T HA 0.142 4.492 4.350 0.000 0.000 0.292 30 T C 1.314 175.909 174.700 -0.175 0.000 1.028 30 T CA -0.111 61.844 62.100 -0.242 0.000 1.059 30 T CB 0.615 69.237 68.868 -0.408 0.000 0.991 30 T HN 0.790 nan 8.240 nan 0.000 0.531 31 R N 2.160 122.576 120.500 -0.141 0.000 2.096 31 R HA -0.048 4.292 4.340 0.000 0.000 0.235 31 R C 1.463 177.711 176.300 -0.087 0.000 1.127 31 R CA 1.460 57.511 56.100 -0.080 0.000 0.968 31 R CB -0.440 29.842 30.300 -0.030 0.000 0.861 31 R HN 0.801 nan 8.270 nan 0.000 0.440 32 S N -2.437 113.199 115.700 -0.108 0.000 3.525 32 S HA -0.174 4.296 4.470 0.000 0.000 0.629 32 S C 0.290 174.850 174.600 -0.067 0.000 2.621 32 S CA 1.926 60.069 58.200 -0.095 0.000 3.752 32 S CB -1.649 61.481 63.200 -0.117 0.000 0.260 32 S HN 1.300 nan 8.310 nan 0.000 1.214 33 G N -0.038 108.720 108.800 -0.069 0.000 2.685 33 G HA2 0.416 4.376 3.960 0.000 0.000 0.387 33 G HA3 0.416 4.376 3.960 0.000 0.000 0.387 33 G C 0.165 175.013 174.900 -0.087 0.000 1.324 33 G CA 0.451 45.493 45.100 -0.096 0.000 0.878 33 G HN 2.209 nan 8.290 nan 0.000 0.527 34 A N -0.097 122.617 122.820 -0.176 0.000 2.546 34 A HA 0.684 5.004 4.320 0.000 0.000 0.243 34 A C 1.802 179.377 177.584 -0.015 0.000 1.063 34 A CA 1.229 53.212 52.037 -0.089 0.000 0.757 34 A CB 0.340 19.127 19.000 -0.355 0.000 0.991 34 A HN 2.524 nan 8.150 nan 0.000 0.503 35 A N 1.885 124.764 122.820 0.099 0.000 1.969 35 A HA -0.005 4.315 4.320 0.000 0.000 0.218 35 A C 1.012 178.628 177.584 0.054 0.000 1.169 35 A CA 1.765 53.844 52.037 0.071 0.000 0.635 35 A CB -0.092 18.955 19.000 0.079 0.000 0.810 35 A HN 0.784 nan 8.150 nan 0.000 0.445 36 D N -1.143 119.305 120.400 0.080 0.000 2.458 36 D HA 0.304 4.944 4.640 0.000 0.000 0.258 36 D C 1.032 177.212 176.300 -0.201 0.000 1.134 36 D CA -0.480 53.510 54.000 -0.016 0.000 0.915 36 D CB 0.269 41.127 40.800 0.097 0.000 1.028 36 D HN 0.208 nan 8.370 nan 0.000 0.508 37 R N 1.703 122.127 120.500 -0.127 0.000 2.091 37 R HA -0.077 4.263 4.340 0.000 0.000 0.238 37 R C 1.859 178.101 176.300 -0.096 0.000 1.136 37 R CA 0.988 57.021 56.100 -0.113 0.000 0.959 37 R CB 0.174 30.440 30.300 -0.057 0.000 0.856 37 R HN 0.336 nan 8.270 nan 0.000 0.437 38 R N 0.063 120.512 120.500 -0.085 0.000 2.083 38 R HA -0.078 4.262 4.340 0.000 0.000 0.237 38 R C 2.474 178.712 176.300 -0.104 0.000 1.137 38 R CA 1.829 57.888 56.100 -0.069 0.000 0.951 38 R CB -0.167 30.107 30.300 -0.042 0.000 0.851 38 R HN 0.111 nan 8.270 nan 0.000 0.434 39 S N -0.587 115.023 115.700 -0.151 0.000 2.383 39 S HA -0.178 4.292 4.470 0.000 0.000 0.227 39 S C 1.688 176.118 174.600 -0.282 0.000 1.026 39 S CA 1.461 59.569 58.200 -0.154 0.000 0.981 39 S CB -0.321 62.860 63.200 -0.032 0.000 0.818 39 S HN 0.497 nan 8.310 nan 0.000 0.472 40 H N 1.385 120.042 119.070 -0.689 0.000 2.321 40 H HA -0.047 4.509 4.556 0.000 0.000 0.300 40 H C 2.112 177.307 175.328 -0.222 0.000 1.087 40 H CA 2.204 57.899 56.048 -0.589 0.000 1.319 40 H CB -0.659 28.706 29.762 -0.662 0.000 1.379 40 H HN 0.177 nan 8.280 nan 0.000 0.501 41 T N 0.962 115.362 114.554 -0.257 0.000 2.746 41 T HA -0.135 4.215 4.350 0.000 0.000 0.267 41 T C 1.980 176.581 174.700 -0.165 0.000 1.039 41 T CA 1.232 63.213 62.100 -0.197 0.000 1.142 41 T CB -0.410 68.421 68.868 -0.061 0.000 0.866 41 T HN 0.222 nan 8.240 nan 0.000 0.444 42 L N 1.431 122.580 121.223 -0.125 0.000 2.046 42 L HA 0.087 4.428 4.340 0.000 0.000 0.208 42 L C 2.593 179.420 176.870 -0.072 0.000 1.077 42 L CA 1.882 56.677 54.840 -0.074 0.000 0.747 42 L CB -1.091 40.941 42.059 -0.045 0.000 0.896 42 L HN 0.213 nan 8.230 nan 0.000 0.432 43 A N -0.377 122.387 122.820 -0.093 0.000 1.908 43 A HA -0.241 4.079 4.320 0.000 0.000 0.218 43 A C 2.121 179.651 177.584 -0.090 0.000 1.181 43 A CA 2.029 54.029 52.037 -0.062 0.000 0.627 43 A CB -0.783 18.198 19.000 -0.032 0.000 0.818 43 A HN 0.625 nan 8.150 nan 0.000 0.445 44 N N -0.675 117.922 118.700 -0.171 0.000 2.216 44 N HA -0.083 4.657 4.740 0.000 0.000 0.183 44 N C 1.889 177.358 175.510 -0.068 0.000 1.017 44 N CA 1.050 54.017 53.050 -0.138 0.000 0.861 44 N CB -0.381 37.982 38.487 -0.206 0.000 0.986 44 N HN 0.500 nan 8.380 nan 0.000 0.428 45 R N 0.678 121.141 120.500 -0.062 0.000 2.081 45 R HA 0.043 4.383 4.340 0.000 0.000 0.235 45 R C 2.237 178.543 176.300 0.010 0.000 1.131 45 R CA 0.734 56.822 56.100 -0.022 0.000 0.960 45 R CB -0.262 30.024 30.300 -0.024 0.000 0.856 45 R HN 0.178 nan 8.270 nan 0.000 0.436 46 L N 0.406 121.629 121.223 0.001 0.000 2.131 46 L HA -0.136 4.204 4.340 0.000 0.000 0.210 46 L C 2.081 178.978 176.870 0.045 0.000 1.092 46 L CA 0.910 55.758 54.840 0.012 0.000 0.759 46 L CB -0.240 41.817 42.059 -0.003 0.000 0.903 46 L HN 0.169 nan 8.230 nan 0.000 0.435 47 V N -3.866 116.085 119.914 0.062 0.000 3.649 47 V HA 0.448 4.568 4.120 0.000 0.000 0.275 47 V C 1.263 177.500 176.094 0.238 0.000 1.281 47 V CA 0.104 62.497 62.300 0.155 0.000 1.143 47 V CB -0.337 31.512 31.823 0.044 0.000 0.892 47 V HN 0.347 nan 8.190 nan 0.000 0.441 48 A N 0.303 123.210 122.820 0.145 0.000 2.930 48 A HA -0.199 4.121 4.320 0.000 0.000 0.273 48 A C 0.190 177.761 177.584 -0.021 0.000 1.435 48 A CA 1.015 53.091 52.037 0.065 0.000 0.780 48 A CB -2.906 16.137 19.000 0.072 0.000 1.034 48 A HN 0.675 nan 8.150 nan 0.000 0.562 49 N N 0.793 119.479 118.700 -0.023 0.000 2.524 49 N HA 0.589 5.329 4.740 0.000 0.000 0.283 49 N C -2.041 173.451 175.510 -0.030 0.000 1.142 49 N CA -1.244 51.784 53.050 -0.038 0.000 0.984 49 N CB 0.601 39.060 38.487 -0.047 0.000 1.155 49 N HN 0.419 nan 8.380 nan 0.000 0.467 50 P HA 0.061 nan 4.420 nan 0.000 0.270 50 P C 0.780 178.072 177.300 -0.013 0.000 1.223 50 P CA -0.202 62.891 63.100 -0.012 0.000 0.785 50 P CB 0.457 32.156 31.700 -0.002 0.000 0.923 51 G N 1.982 110.779 108.800 -0.006 0.000 2.475 51 G HA2 -0.272 3.688 3.960 0.000 0.000 0.220 51 G HA3 -0.272 3.688 3.960 0.000 0.000 0.220 51 G C 1.011 175.937 174.900 0.044 0.000 1.125 51 G CA 0.670 45.771 45.100 0.001 0.000 0.755 51 G HN 0.572 nan 8.290 nan 0.000 0.565 52 E N 0.821 121.048 120.200 0.044 0.000 2.347 52 E HA 0.096 4.446 4.350 0.000 0.000 0.196 52 E C 1.278 177.927 176.600 0.082 0.000 1.008 52 E CA 0.136 56.574 56.400 0.063 0.000 0.852 52 E CB 0.034 29.757 29.700 0.038 0.000 0.783 52 E HN 0.227 nan 8.360 nan 0.000 0.505 53 S N 1.077 116.813 115.700 0.059 0.000 2.560 53 S HA 0.290 4.760 4.470 0.000 0.000 0.284 53 S C 0.231 174.909 174.600 0.128 0.000 1.327 53 S CA -0.301 57.934 58.200 0.059 0.000 1.055 53 S CB 0.736 63.944 63.200 0.013 0.000 0.868 53 S HN 0.369 nan 8.310 nan 0.000 0.506 54 A N 3.020 125.912 122.820 0.120 0.000 2.354 54 A HA 0.595 4.915 4.320 0.000 0.000 0.269 54 A C 0.733 178.408 177.584 0.152 0.000 1.109 54 A CA -0.486 51.649 52.037 0.163 0.000 0.800 54 A CB 0.130 19.188 19.000 0.096 0.000 1.045 54 A HN 0.837 nan 8.150 nan 0.000 0.489 55 T N -0.853 113.838 114.554 0.227 0.000 2.883 55 T HA 0.727 5.077 4.350 0.000 0.000 0.284 55 T C -0.319 174.444 174.700 0.106 0.000 1.041 55 T CA -0.617 61.586 62.100 0.172 0.000 1.007 55 T CB 0.782 69.829 68.868 0.299 0.000 1.220 55 T HN 0.387 nan 8.240 nan 0.000 0.552 56 I N 1.167 121.734 120.570 -0.006 0.000 2.330 56 I HA 0.338 4.508 4.170 0.000 0.000 0.289 56 I C 0.285 176.263 176.117 -0.232 0.000 1.001 56 I CA -0.619 60.577 61.300 -0.174 0.000 1.193 56 I CB 1.447 39.188 38.000 -0.433 0.000 1.345 56 I HN 0.746 nan 8.210 nan 0.000 0.461 57 E N 6.566 126.628 120.200 -0.229 0.000 2.152 57 E HA 0.364 4.714 4.350 0.000 0.000 0.285 57 E C -1.330 175.042 176.600 -0.380 0.000 1.043 57 E CA -0.469 55.655 56.400 -0.460 0.000 0.839 57 E CB 1.075 30.633 29.700 -0.236 0.000 1.069 57 E HN 0.358 nan 8.360 nan 0.000 0.399 58 V N 4.390 124.049 119.914 -0.426 0.000 2.435 58 V HA 0.284 4.404 4.120 0.000 0.000 0.290 58 V C -0.073 175.904 176.094 -0.196 0.000 1.030 58 V CA -0.674 61.475 62.300 -0.252 0.000 0.881 58 V CB 1.941 33.638 31.823 -0.211 0.000 0.983 58 V HN 0.719 nan 8.190 nan 0.000 0.445 59 T N 4.727 119.230 114.554 -0.086 0.000 2.771 59 T HA 0.548 4.898 4.350 0.000 0.000 0.281 59 T C 0.114 174.864 174.700 0.083 0.000 0.982 59 T CA -0.153 61.898 62.100 -0.081 0.000 0.978 59 T CB 0.315 69.168 68.868 -0.026 0.000 0.930 59 T HN 0.549 nan 8.240 nan 0.000 0.447 60 F N 1.322 121.250 119.950 -0.037 0.000 3.006 60 F HA -0.196 4.331 4.527 0.000 0.000 0.289 60 F C 1.491 177.283 175.800 -0.013 0.000 0.772 60 F CA 1.288 59.275 58.000 -0.021 0.000 1.162 60 F CB -2.149 36.845 39.000 -0.010 0.000 1.382 60 F HN 1.286 nan 8.300 nan 0.000 0.406 61 G N -0.741 108.123 108.800 0.107 0.000 2.601 61 G HA2 0.264 4.224 3.960 0.000 0.000 0.252 61 G HA3 0.264 4.224 3.960 0.000 0.000 0.252 61 G C 1.325 176.298 174.900 0.121 0.000 1.294 61 G CA 0.882 46.034 45.100 0.086 0.000 0.912 61 G HN 2.022 nan 8.290 nan 0.000 0.574 62 G N -2.045 106.818 108.800 0.105 0.000 2.159 62 G HA2 0.044 4.004 3.960 0.000 0.000 0.256 62 G HA3 0.044 4.004 3.960 0.000 0.000 0.256 62 G C 0.417 175.380 174.900 0.106 0.000 0.977 62 G CA 0.807 45.960 45.100 0.088 0.000 0.652 62 G HN 1.990 nan 8.290 nan 0.000 0.531 63 F N 2.485 122.438 119.950 0.004 0.000 2.410 63 F HA 0.654 5.181 4.527 0.000 0.000 0.348 63 F C 0.320 176.128 175.800 0.013 0.000 1.106 63 F CA -0.134 57.869 58.000 0.005 0.000 1.163 63 F CB 1.386 40.385 39.000 -0.002 0.000 1.129 63 F HN 0.039 nan 8.300 nan 0.000 0.516 64 S N 4.034 119.337 115.700 -0.662 0.000 2.536 64 S HA 0.913 5.383 4.470 0.000 0.000 0.287 64 S C -1.088 173.114 174.600 -0.664 0.000 1.101 64 S CA -0.642 57.294 58.200 -0.441 0.000 0.950 64 S CB 1.682 64.753 63.200 -0.215 0.000 1.056 64 S HN 0.924 nan 8.310 nan 0.000 0.481 65 A N 2.302 124.936 122.820 -0.310 0.000 2.520 65 A HA 0.779 5.099 4.320 0.000 0.000 0.298 65 A C -0.940 176.624 177.584 -0.034 0.000 1.051 65 A CA -0.732 51.204 52.037 -0.168 0.000 0.690 65 A CB 1.434 20.436 19.000 0.005 0.000 1.281 65 A HN 0.688 nan 8.150 nan 0.000 0.402 66 R N 1.727 122.216 120.500 -0.019 0.000 2.393 66 R HA 0.587 4.927 4.340 0.000 0.000 0.310 66 R C -1.190 175.129 176.300 0.032 0.000 0.968 66 R CA -0.387 55.720 56.100 0.011 0.000 0.867 66 R CB 1.427 31.728 30.300 0.001 0.000 1.124 66 R HN 0.542 nan 8.270 nan 0.000 0.450 67 V N 4.301 124.242 119.914 0.044 0.000 2.530 67 V HA 0.208 4.328 4.120 0.000 0.000 0.282 67 V C 0.122 176.246 176.094 0.050 0.000 1.048 67 V CA -0.379 61.953 62.300 0.053 0.000 0.997 67 V CB 1.085 32.942 31.823 0.057 0.000 0.987 67 V HN 0.803 nan 8.190 nan 0.000 0.477 68 C N 3.943 123.272 119.300 0.049 0.000 2.698 68 C HA 0.766 5.226 4.460 0.000 0.000 0.309 68 C C 1.055 176.073 174.990 0.047 0.000 1.186 68 C CA 0.475 59.520 59.018 0.044 0.000 1.474 68 C CB 0.757 28.518 27.740 0.034 0.000 2.020 68 C HN 1.426 nan 8.230 nan 0.000 0.474 69 G N 2.893 111.719 108.800 0.043 0.000 2.175 69 G HA2 0.315 4.275 3.960 0.000 0.000 0.244 69 G HA3 0.315 4.275 3.960 0.000 0.000 0.244 69 G C 0.683 175.612 174.900 0.048 0.000 0.982 69 G CA 0.611 45.735 45.100 0.040 0.000 0.641 69 G HN 2.492 nan 8.290 nan 0.000 0.527 70 G N -1.241 107.597 108.800 0.063 0.000 2.315 70 G HA2 0.507 4.467 3.960 0.000 0.000 0.294 70 G HA3 0.507 4.467 3.960 0.000 0.000 0.294 70 G C -1.978 172.983 174.900 0.102 0.000 1.300 70 G CA 0.094 45.241 45.100 0.078 0.000 0.843 70 G HN 0.322 nan 8.290 nan 0.000 0.527 71 D N -0.146 120.329 120.400 0.124 0.000 2.264 71 D HA 0.575 5.215 4.640 0.000 0.000 0.249 71 D C 0.558 176.934 176.300 0.127 0.000 1.070 71 D CA 0.144 54.223 54.000 0.132 0.000 0.912 71 D CB 1.891 42.794 40.800 0.172 0.000 1.193 71 D HN 0.926 nan 8.370 nan 0.000 0.427 72 V N -1.948 118.006 119.914 0.068 0.000 2.962 72 V HA 0.926 5.046 4.120 0.000 0.000 0.313 72 V C -0.837 175.221 176.094 -0.061 0.000 1.099 72 V CA -1.246 61.070 62.300 0.027 0.000 0.971 72 V CB 1.715 33.542 31.823 0.006 0.000 1.028 72 V HN 0.570 nan 8.190 nan 0.000 0.430 73 A N 4.311 127.064 122.820 -0.111 0.000 2.288 73 A HA 0.944 5.265 4.320 0.000 0.000 0.320 73 A C -0.386 177.078 177.584 -0.200 0.000 1.217 73 A CA -0.566 51.292 52.037 -0.297 0.000 0.840 73 A CB 0.642 19.539 19.000 -0.173 0.000 1.179 73 A HN 1.785 nan 8.150 nan 0.000 0.504 74 I N -1.189 119.239 120.570 -0.237 0.000 3.108 74 I HA 0.999 5.169 4.170 0.000 0.000 0.312 74 I C -0.298 175.766 176.117 -0.088 0.000 1.095 74 I CA -1.217 60.010 61.300 -0.122 0.000 1.000 74 I CB 2.477 40.426 38.000 -0.084 0.000 1.229 74 I HN 0.792 nan 8.210 nan 0.000 0.454 75 A N 2.685 125.514 122.820 0.014 0.000 2.547 75 A HA 0.766 5.086 4.320 0.000 0.000 0.297 75 A C -1.546 176.118 177.584 0.134 0.000 1.056 75 A CA -0.583 51.506 52.037 0.086 0.000 0.688 75 A CB 1.822 20.842 19.000 0.034 0.000 1.282 75 A HN 0.620 nan 8.150 nan 0.000 0.400 76 V N 2.089 122.113 119.914 0.183 0.000 2.444 76 V HA 0.767 4.888 4.120 0.000 0.000 0.294 76 V C 0.328 176.475 176.094 0.089 0.000 1.022 76 V CA 0.080 62.458 62.300 0.131 0.000 0.850 76 V CB 1.411 33.303 31.823 0.115 0.000 0.992 76 V HN 1.261 nan 8.190 nan 0.000 0.426 77 T N 0.934 115.550 114.554 0.104 0.000 2.888 77 T HA 0.956 5.306 4.350 0.000 0.000 0.288 77 T C 0.385 175.169 174.700 0.139 0.000 1.063 77 T CA 0.115 62.274 62.100 0.099 0.000 1.010 77 T CB 1.903 70.821 68.868 0.084 0.000 1.214 77 T HN 1.901 nan 8.240 nan 0.000 0.533 78 G N 0.725 109.593 108.800 0.114 0.000 2.496 78 G HA2 0.290 4.250 3.960 0.000 0.000 0.243 78 G HA3 0.290 4.250 3.960 0.000 0.000 0.243 78 G C 0.279 175.190 174.900 0.019 0.000 1.176 78 G CA -0.052 45.116 45.100 0.113 0.000 0.940 78 G HN 1.902 nan 8.290 nan 0.000 0.573 79 A N 0.383 123.191 122.820 -0.020 0.000 2.546 79 A HA 0.455 4.775 4.320 0.000 0.000 0.243 79 A C 0.415 177.957 177.584 -0.071 0.000 1.063 79 A CA 1.260 53.253 52.037 -0.073 0.000 0.757 79 A CB 0.179 19.116 19.000 -0.104 0.000 0.991 79 A HN 1.193 nan 8.150 nan 0.000 0.503 80 D N 2.182 122.528 120.400 -0.090 0.000 2.344 80 D HA 0.217 4.857 4.640 0.000 0.000 0.253 80 D C 1.271 177.528 176.300 -0.071 0.000 1.255 80 D CA 0.763 54.716 54.000 -0.078 0.000 0.894 80 D CB 0.511 41.269 40.800 -0.069 0.000 1.067 80 D HN 0.496 nan 8.370 nan 0.000 0.492 81 T N -0.054 114.458 114.554 -0.070 0.000 3.092 81 T HA 0.149 4.499 4.350 0.000 0.000 0.258 81 T C 0.286 174.940 174.700 -0.076 0.000 1.031 81 T CA -0.416 61.653 62.100 -0.051 0.000 0.925 81 T CB -0.315 68.529 68.868 -0.040 0.000 1.036 81 T HN 0.405 nan 8.240 nan 0.000 0.544 82 D N 2.614 122.947 120.400 -0.112 0.000 2.737 82 D HA -0.088 4.552 4.640 0.000 0.000 0.238 82 D C -2.400 173.750 176.300 -0.250 0.000 1.157 82 D CA 0.408 54.315 54.000 -0.155 0.000 0.694 82 D CB -0.362 40.388 40.800 -0.084 0.000 1.021 82 D HN 0.386 nan 8.370 nan 0.000 0.420 83 P HA 0.316 nan 4.420 nan 0.000 0.269 83 P C -0.743 176.156 177.300 -0.669 0.000 1.209 83 P CA -0.171 62.603 63.100 -0.543 0.000 0.776 83 P CB 1.365 32.632 31.700 -0.723 0.000 0.876 84 A N 2.162 124.865 122.820 -0.196 0.000 2.515 84 A HA 0.626 4.946 4.320 0.000 0.000 0.296 84 A C -1.230 176.504 177.584 0.250 0.000 1.094 84 A CA -0.650 51.408 52.037 0.035 0.000 0.718 84 A CB 1.623 20.622 19.000 -0.002 0.000 1.307 84 A HN 0.279 nan 8.150 nan 0.000 0.408 85 V N 2.597 122.643 119.914 0.220 0.000 2.376 85 V HA 0.321 4.441 4.120 0.000 0.000 0.287 85 V C -0.353 175.808 176.094 0.112 0.000 1.015 85 V CA -0.672 61.721 62.300 0.154 0.000 0.834 85 V CB 0.892 32.792 31.823 0.127 0.000 1.001 85 V HN 0.944 nan 8.190 nan 0.000 0.428 86 N N 4.320 123.072 118.700 0.086 0.000 2.714 86 N HA -0.220 4.520 4.740 0.000 0.000 0.252 86 N C 1.261 176.804 175.510 0.055 0.000 1.014 86 N CA 1.632 54.721 53.050 0.065 0.000 0.735 86 N CB -1.098 37.431 38.487 0.070 0.000 0.924 86 N HN 1.469 nan 8.380 nan 0.000 0.540 87 G N -1.889 106.940 108.800 0.048 0.000 2.212 87 G HA2 -0.325 3.635 3.960 0.000 0.000 0.266 87 G HA3 -0.325 3.635 3.960 0.000 0.000 0.266 87 G C 0.055 174.974 174.900 0.032 0.000 0.978 87 G CA 0.435 45.554 45.100 0.032 0.000 0.632 87 G HN 0.428 nan 8.290 nan 0.000 0.537 88 I N 3.121 123.724 120.570 0.054 0.000 2.312 88 I HA 0.326 4.496 4.170 0.000 0.000 0.291 88 I C -1.647 174.499 176.117 0.048 0.000 1.031 88 I CA -3.469 57.863 61.300 0.054 0.000 1.293 88 I CB 0.459 38.505 38.000 0.077 0.000 1.403 88 I HN -0.048 nan 8.210 nan 0.000 0.484 89 P HA 0.125 nan 4.420 nan 0.000 0.271 89 P C -0.023 177.259 177.300 -0.030 0.000 1.218 89 P CA 0.085 63.136 63.100 -0.081 0.000 0.780 89 P CB 0.580 32.226 31.700 -0.090 0.000 0.901 90 F N -1.151 118.696 119.950 -0.172 0.000 2.831 90 F HA 0.576 5.103 4.527 0.000 0.000 0.334 90 F C 0.598 176.339 175.800 -0.098 0.000 1.071 90 F CA 0.024 57.896 58.000 -0.212 0.000 1.172 90 F CB -0.153 38.482 39.000 -0.608 0.000 1.054 90 F HN 0.587 nan 8.300 nan 0.000 0.572 91 G N 1.518 110.138 108.800 -0.302 0.000 3.039 91 G HA2 -0.022 3.938 3.960 0.000 0.000 0.686 91 G HA3 -0.022 3.938 3.960 0.000 0.000 0.686 91 G C -0.531 174.294 174.900 -0.126 0.000 1.066 91 G CA -0.526 44.487 45.100 -0.145 0.000 0.774 91 G HN 0.343 nan 8.290 nan 0.000 0.591 92 T N 1.270 115.758 114.554 -0.111 0.000 2.898 92 T HA 0.423 4.774 4.350 0.000 0.000 0.301 92 T C 1.288 175.997 174.700 0.015 0.000 1.049 92 T CA 0.856 62.926 62.100 -0.050 0.000 1.095 92 T CB 0.252 69.084 68.868 -0.060 0.000 0.976 92 T HN 1.341 nan 8.240 nan 0.000 0.539 93 N N 0.004 118.729 118.700 0.042 0.000 2.776 93 N HA -0.169 4.571 4.740 0.000 0.000 0.249 93 N C -0.594 174.947 175.510 0.051 0.000 1.111 93 N CA 0.591 53.665 53.050 0.041 0.000 0.711 93 N CB -1.082 37.417 38.487 0.021 0.000 1.065 93 N HN 0.700 nan 8.380 nan 0.000 0.556 94 S N -0.709 115.046 115.700 0.091 0.000 2.546 94 S HA 0.591 5.061 4.470 0.000 0.000 0.274 94 S C -0.348 174.303 174.600 0.086 0.000 1.121 94 S CA -1.078 57.173 58.200 0.086 0.000 0.887 94 S CB 2.358 65.623 63.200 0.108 0.000 1.094 94 S HN 0.299 nan 8.310 nan 0.000 0.474 95 I N 2.208 122.774 120.570 -0.005 0.000 2.588 95 I HA 0.403 4.573 4.170 0.000 0.000 0.283 95 I C -0.654 175.388 176.117 -0.125 0.000 1.119 95 I CA 0.109 61.338 61.300 -0.118 0.000 1.419 95 I CB 0.476 38.330 38.000 -0.244 0.000 1.394 95 I HN 0.954 nan 8.210 nan 0.000 0.562 96 H N 5.714 124.545 119.070 -0.399 0.000 2.771 96 H HA 0.461 5.018 4.556 0.000 0.000 0.361 96 H C -1.199 173.778 175.328 -0.585 0.000 1.108 96 H CA -0.646 55.110 56.048 -0.486 0.000 1.201 96 H CB 1.067 30.309 29.762 -0.866 0.000 1.681 96 H HN 0.535 nan 8.280 nan 0.000 0.534 97 H N 4.259 122.848 119.070 -0.802 0.000 2.552 97 H HA 0.329 4.885 4.556 0.000 0.000 0.311 97 H C -0.511 174.429 175.328 -0.646 0.000 1.071 97 H CA -0.492 55.217 56.048 -0.565 0.000 1.307 97 H CB 1.081 30.576 29.762 -0.444 0.000 1.416 97 H HN 0.213 nan 8.280 nan 0.000 0.464 98 V N 4.995 124.718 119.914 -0.318 0.000 2.459 98 V HA 0.130 4.250 4.120 0.000 0.000 0.295 98 V C 0.390 176.364 176.094 -0.199 0.000 1.029 98 V CA -0.917 61.245 62.300 -0.230 0.000 0.874 98 V CB 1.552 33.325 31.823 -0.082 0.000 0.985 98 V HN 0.742 nan 8.190 nan 0.000 0.438 99 H N 1.458 120.543 119.070 0.024 0.000 2.488 99 H HA 0.262 4.818 4.556 0.000 0.000 0.347 99 H C -0.300 175.048 175.328 0.033 0.000 1.174 99 H CA -0.723 55.342 56.048 0.029 0.000 1.307 99 H CB 1.155 30.930 29.762 0.022 0.000 1.517 99 H HN 0.695 nan 8.280 nan 0.000 0.554 100 D N 0.082 120.588 120.400 0.178 0.000 2.531 100 D HA 0.041 4.682 4.640 0.000 0.000 0.239 100 D C 1.290 177.643 176.300 0.089 0.000 1.144 100 D CA 1.778 55.840 54.000 0.104 0.000 0.869 100 D CB 0.153 41.001 40.800 0.079 0.000 1.160 100 D HN 0.843 nan 8.370 nan 0.000 0.484 101 G N 3.205 112.046 108.800 0.068 0.000 2.234 101 G HA2 -0.261 3.699 3.960 0.000 0.000 0.235 101 G HA3 -0.261 3.699 3.960 0.000 0.000 0.235 101 G C 0.368 175.302 174.900 0.058 0.000 0.997 101 G CA 0.243 45.375 45.100 0.054 0.000 0.623 101 G HN 0.602 nan 8.290 nan 0.000 0.514 102 Q N -0.069 119.777 119.800 0.077 0.000 2.368 102 Q HA 0.561 4.901 4.340 0.000 0.000 0.237 102 Q C -0.173 175.862 176.000 0.058 0.000 0.987 102 Q CA -0.281 55.568 55.803 0.076 0.000 0.896 102 Q CB 2.158 30.957 28.738 0.101 0.000 1.241 102 Q HN 0.192 nan 8.270 nan 0.000 0.485 103 V N 3.068 123.015 119.914 0.055 0.000 2.370 103 V HA 0.317 4.437 4.120 0.000 0.000 0.283 103 V C -0.146 175.989 176.094 0.068 0.000 1.023 103 V CA -0.497 61.829 62.300 0.042 0.000 0.857 103 V CB 1.007 32.842 31.823 0.021 0.000 0.985 103 V HN 0.570 nan 8.190 nan 0.000 0.443 104 I N 4.057 124.675 120.570 0.080 0.000 2.395 104 I HA 0.422 4.592 4.170 0.000 0.000 0.289 104 I C 0.417 176.603 176.117 0.116 0.000 1.023 104 I CA 0.452 61.839 61.300 0.144 0.000 1.350 104 I CB 1.477 39.581 38.000 0.174 0.000 1.409 104 I HN 0.620 nan 8.210 nan 0.000 0.507 105 S N 7.540 123.320 115.700 0.134 0.000 2.672 105 S HA 0.623 5.094 4.470 0.000 0.000 0.291 105 S C -0.811 173.832 174.600 0.072 0.000 1.145 105 S CA -0.768 57.476 58.200 0.073 0.000 1.013 105 S CB 0.627 63.846 63.200 0.032 0.000 1.017 105 S HN 0.462 nan 8.310 nan 0.000 0.487 106 L N 4.423 125.704 121.223 0.096 0.000 2.325 106 L HA 0.682 5.022 4.340 0.000 0.000 0.279 106 L C 1.323 178.213 176.870 0.033 0.000 1.054 106 L CA -0.989 53.883 54.840 0.055 0.000 0.804 106 L CB 0.842 42.952 42.059 0.085 0.000 1.200 106 L HN 0.759 nan 8.230 nan 0.000 0.436 107 G N 1.472 110.271 108.800 -0.001 0.000 2.666 107 G HA2 0.597 4.557 3.960 0.000 0.000 0.207 107 G HA3 0.597 4.557 3.960 0.000 0.000 0.207 107 G C -0.719 174.197 174.900 0.028 0.000 1.481 107 G CA -0.149 44.955 45.100 0.007 0.000 1.071 107 G HN 0.763 nan 8.290 nan 0.000 0.572 108 A N 0.688 123.529 122.820 0.035 0.000 2.318 108 A HA 0.754 5.074 4.320 0.000 0.000 0.317 108 A C -2.345 175.276 177.584 0.062 0.000 1.159 108 A CA -1.253 50.822 52.037 0.062 0.000 0.799 108 A CB 1.484 20.525 19.000 0.069 0.000 1.194 108 A HN 0.479 nan 8.150 nan 0.000 0.479 109 P HA 0.242 nan 4.420 nan 0.000 0.276 109 P C -0.074 177.252 177.300 0.044 0.000 1.244 109 P CA -0.100 62.999 63.100 -0.002 0.000 0.801 109 P CB 0.734 32.393 31.700 -0.068 0.000 1.006 110 H N -1.181 117.903 119.070 0.023 0.000 2.639 110 H HA 0.217 4.773 4.556 0.000 0.000 0.267 110 H C -0.089 175.253 175.328 0.024 0.000 0.958 110 H CA -0.085 55.981 56.048 0.030 0.000 1.221 110 H CB 0.299 30.072 29.762 0.017 0.000 1.446 110 H HN 0.325 nan 8.280 nan 0.000 0.512 111 S N 0.064 115.455 115.700 -0.515 0.000 2.502 111 S HA 0.567 5.037 4.470 0.000 0.000 0.304 111 S C -0.003 174.467 174.600 -0.217 0.000 1.097 111 S CA 0.327 58.336 58.200 -0.318 0.000 1.045 111 S CB 1.158 64.104 63.200 -0.424 0.000 1.019 111 S HN 1.062 nan 8.310 nan 0.000 0.481 112 G N 2.333 111.052 108.800 -0.134 0.000 2.795 112 G HA2 -0.086 3.874 3.960 0.000 0.000 0.664 112 G HA3 -0.086 3.874 3.960 0.000 0.000 0.664 112 G C -0.223 174.576 174.900 -0.168 0.000 1.381 112 G CA 0.029 45.054 45.100 -0.126 0.000 0.853 112 G HN 1.333 nan 8.290 nan 0.000 0.545 113 L N -0.867 120.236 121.223 -0.200 0.000 2.758 113 L HA 0.531 4.871 4.340 0.000 0.000 0.234 113 L C 1.211 177.904 176.870 -0.296 0.000 1.049 113 L CA 0.806 55.438 54.840 -0.348 0.000 0.908 113 L CB 0.250 42.069 42.059 -0.400 0.000 1.362 113 L HN 0.657 nan 8.230 nan 0.000 0.499 114 R N -0.121 120.260 120.500 -0.198 0.000 2.445 114 R HA 0.688 5.029 4.340 0.000 0.000 0.308 114 R C -0.797 175.370 176.300 -0.221 0.000 0.961 114 R CA -0.345 55.616 56.100 -0.231 0.000 0.862 114 R CB 1.847 32.032 30.300 -0.191 0.000 1.144 114 R HN 0.032 nan 8.270 nan 0.000 0.447 115 S N 1.684 117.169 115.700 -0.358 0.000 2.566 115 S HA 0.502 4.972 4.470 0.000 0.000 0.298 115 S C -1.373 172.895 174.600 -0.554 0.000 1.083 115 S CA -0.656 57.388 58.200 -0.261 0.000 0.978 115 S CB 1.039 64.156 63.200 -0.138 0.000 1.073 115 S HN 0.378 nan 8.310 nan 0.000 0.491 116 Y N 1.468 121.751 120.300 -0.027 0.000 2.326 116 Y HA 0.519 5.069 4.550 0.000 0.000 0.331 116 Y C -0.438 175.448 175.900 -0.024 0.000 0.962 116 Y CA -0.869 57.220 58.100 -0.018 0.000 1.167 116 Y CB 1.150 39.625 38.460 0.026 0.000 1.148 116 Y HN 0.466 nan 8.280 nan 0.000 0.463 117 L N 4.141 125.374 121.223 0.016 0.000 2.255 117 L HA 0.858 5.198 4.340 0.000 0.000 0.289 117 L C -0.339 176.554 176.870 0.039 0.000 1.046 117 L CA -0.352 54.500 54.840 0.021 0.000 0.816 117 L CB 0.162 42.194 42.059 -0.045 0.000 1.197 117 L HN 0.649 nan 8.230 nan 0.000 0.427 118 A N 4.614 127.460 122.820 0.043 0.000 2.320 118 A HA 0.811 5.132 4.320 0.000 0.000 0.334 118 A C -1.104 176.480 177.584 -0.001 0.000 1.147 118 A CA -0.529 51.515 52.037 0.011 0.000 0.820 118 A CB 1.743 20.730 19.000 -0.022 0.000 1.218 118 A HN 0.768 nan 8.150 nan 0.000 0.482 119 V N 2.015 121.918 119.914 -0.017 0.000 2.760 119 V HA 0.542 4.662 4.120 0.000 0.000 0.309 119 V C 0.053 176.095 176.094 -0.087 0.000 1.077 119 V CA -0.904 61.371 62.300 -0.042 0.000 0.910 119 V CB 1.710 33.525 31.823 -0.014 0.000 1.008 119 V HN 1.055 nan 8.190 nan 0.000 0.424 120 R N 4.432 124.837 120.500 -0.158 0.000 2.458 120 R HA 0.460 4.801 4.340 0.000 0.000 0.303 120 R C 1.122 177.176 176.300 -0.410 0.000 1.013 120 R CA 1.488 57.416 56.100 -0.286 0.000 1.026 120 R CB 0.261 30.338 30.300 -0.371 0.000 0.948 120 R HN 1.488 nan 8.270 nan 0.000 0.417 121 G N 2.136 110.828 108.800 -0.180 0.000 2.238 121 G HA2 -0.139 3.821 3.960 0.000 0.000 0.217 121 G HA3 -0.139 3.821 3.960 0.000 0.000 0.217 121 G C 0.483 175.398 174.900 0.024 0.000 0.996 121 G CA -0.375 44.735 45.100 0.017 0.000 0.632 121 G HN 1.443 nan 8.290 nan 0.000 0.503 122 G N -0.321 108.474 108.800 -0.007 0.000 2.814 122 G HA2 0.111 4.072 3.960 0.000 0.000 0.677 122 G HA3 0.111 4.072 3.960 0.000 0.000 0.677 122 G C -0.168 174.752 174.900 0.034 0.000 1.429 122 G CA -0.255 44.854 45.100 0.016 0.000 0.868 122 G HN 1.125 nan 8.290 nan 0.000 0.553 123 I N 1.356 121.952 120.570 0.043 0.000 2.389 123 I HA 0.113 4.284 4.170 0.000 0.000 0.295 123 I C 0.819 176.965 176.117 0.048 0.000 1.117 123 I CA -0.013 61.316 61.300 0.048 0.000 1.317 123 I CB 0.689 38.717 38.000 0.048 0.000 1.431 123 I HN 0.527 nan 8.210 nan 0.000 0.521 124 D N 6.253 126.682 120.400 0.048 0.000 3.038 124 D HA 0.104 4.744 4.640 0.000 0.000 0.243 124 D C 0.423 176.746 176.300 0.040 0.000 1.245 124 D CA -0.124 53.902 54.000 0.044 0.000 0.871 124 D CB 0.041 40.868 40.800 0.046 0.000 1.089 124 D HN 0.338 nan 8.370 nan 0.000 0.464 125 V N -1.810 118.128 119.914 0.040 0.000 3.133 125 V HA 0.389 4.510 4.120 0.000 0.000 0.305 125 V C 0.784 176.899 176.094 0.034 0.000 1.084 125 V CA -0.744 61.578 62.300 0.037 0.000 1.089 125 V CB 0.798 32.644 31.823 0.038 0.000 1.073 125 V HN 0.099 nan 8.190 nan 0.000 0.477 126 T N 4.487 119.060 114.554 0.031 0.000 2.853 126 T HA 0.292 4.642 4.350 0.000 0.000 0.298 126 T C -2.204 172.514 174.700 0.030 0.000 0.978 126 T CA -0.044 62.073 62.100 0.028 0.000 1.152 126 T CB 0.266 69.149 68.868 0.025 0.000 0.914 126 T HN 0.799 nan 8.240 nan 0.000 0.539 127 P HA 0.328 nan 4.420 nan 0.000 0.271 127 P C -1.048 176.265 177.300 0.022 0.000 1.218 127 P CA -0.484 62.631 63.100 0.025 0.000 0.780 127 P CB 0.547 32.260 31.700 0.022 0.000 0.901 128 V N 4.549 124.475 119.914 0.020 0.000 2.443 128 V HA 0.203 4.323 4.120 0.000 0.000 0.293 128 V C 0.512 176.607 176.094 0.001 0.000 1.021 128 V CA -0.707 61.601 62.300 0.013 0.000 0.848 128 V CB 0.726 32.561 31.823 0.021 0.000 0.998 128 V HN 0.524 nan 8.190 nan 0.000 0.424 129 L N 4.701 125.923 121.223 -0.002 0.000 3.660 129 L HA -0.244 4.096 4.340 0.000 0.000 0.440 129 L C 1.375 178.243 176.870 -0.003 0.000 1.262 129 L CA 0.641 55.476 54.840 -0.008 0.000 0.837 129 L CB -1.669 40.375 42.059 -0.026 0.000 1.689 129 L HN 1.190 nan 8.230 nan 0.000 0.890 130 G N -0.813 107.990 108.800 0.005 0.000 2.166 130 G HA2 -0.302 3.658 3.960 0.000 0.000 0.260 130 G HA3 -0.302 3.658 3.960 0.000 0.000 0.260 130 G C 0.148 175.053 174.900 0.008 0.000 0.986 130 G CA 0.718 45.823 45.100 0.009 0.000 0.683 130 G HN 0.878 nan 8.290 nan 0.000 0.527 131 S N -1.718 113.986 115.700 0.006 0.000 2.546 131 S HA 0.688 5.158 4.470 0.000 0.000 0.274 131 S C 0.850 175.460 174.600 0.017 0.000 1.121 131 S CA -0.572 57.632 58.200 0.007 0.000 0.887 131 S CB 1.236 64.430 63.200 -0.009 0.000 1.094 131 S HN 0.287 nan 8.310 nan 0.000 0.474 132 R N 1.449 121.964 120.500 0.025 0.000 2.359 132 R HA 0.266 4.606 4.340 0.000 0.000 0.231 132 R C 0.026 176.355 176.300 0.048 0.000 0.913 132 R CA -0.077 56.047 56.100 0.040 0.000 1.075 132 R CB 0.343 30.671 30.300 0.046 0.000 1.087 132 R HN 0.410 nan 8.270 nan 0.000 0.515 133 S N 0.899 116.616 115.700 0.028 0.000 2.548 133 S HA 0.043 4.513 4.470 0.000 0.000 0.277 133 S C -0.810 173.831 174.600 0.068 0.000 1.315 133 S CA -0.325 57.893 58.200 0.029 0.000 1.050 133 S CB 0.449 63.635 63.200 -0.023 0.000 0.918 133 S HN 0.176 nan 8.310 nan 0.000 0.497 134 Y N 2.941 123.228 120.300 -0.021 0.000 2.327 134 Y HA 0.302 4.852 4.550 0.000 0.000 0.336 134 Y C -0.142 175.743 175.900 -0.025 0.000 1.035 134 Y CA -0.992 57.097 58.100 -0.019 0.000 1.165 134 Y CB 0.705 39.159 38.460 -0.011 0.000 1.181 134 Y HN 0.496 nan 8.280 nan 0.000 0.494 135 D N 6.007 126.003 120.400 -0.673 0.000 2.412 135 D HA 0.223 4.863 4.640 0.000 0.000 0.224 135 D C -0.325 175.441 176.300 -0.890 0.000 1.093 135 D CA -0.078 53.593 54.000 -0.549 0.000 0.850 135 D CB 0.947 41.539 40.800 -0.347 0.000 1.046 135 D HN 0.432 nan 8.370 nan 0.000 0.507 139 A N 0.977 123.662 122.820 -0.225 0.000 2.847 139 A HA -0.151 4.169 4.320 0.000 0.000 0.263 139 A C 0.183 177.721 177.584 -0.077 0.000 1.391 139 A CA 1.131 53.081 52.037 -0.144 0.000 0.866 139 A CB -2.647 16.411 19.000 0.097 0.000 1.057 139 A HN 0.900 nan 8.150 nan 0.000 0.673 140 I N 0.006 120.460 120.570 -0.192 0.000 2.416 140 I HA 0.527 4.697 4.170 0.000 0.000 0.288 140 I C 1.143 177.229 176.117 -0.051 0.000 1.051 140 I CA 1.187 62.435 61.300 -0.086 0.000 1.375 140 I CB 1.093 39.032 38.000 -0.101 0.000 1.407 140 I HN 1.184 nan 8.210 nan 0.000 0.516 141 G N 6.712 115.559 108.800 0.077 0.000 2.408 141 G HA2 -0.045 3.915 3.960 0.000 0.000 0.682 141 G HA3 -0.045 3.915 3.960 0.000 0.000 0.682 141 G C -3.190 171.849 174.900 0.232 0.000 1.303 141 G CA -1.281 43.907 45.100 0.146 0.000 0.966 141 G HN 0.375 nan 8.290 nan 0.000 0.560 142 P HA 0.384 nan 4.420 nan 0.000 0.267 142 P C 0.377 177.690 177.300 0.021 0.000 1.205 142 P CA 0.108 63.260 63.100 0.086 0.000 0.765 142 P CB 0.808 32.541 31.700 0.055 0.000 0.828 143 S N 4.940 120.595 115.700 -0.075 0.000 2.558 143 S HA 0.076 4.546 4.470 0.000 0.000 0.287 143 S C -1.977 172.367 174.600 -0.427 0.000 1.321 143 S CA -0.484 57.541 58.200 -0.293 0.000 1.048 143 S CB -0.889 62.227 63.200 -0.140 0.000 0.844 143 S HN 0.402 nan 8.310 nan 0.000 0.512 144 P HA 0.043 nan 4.420 nan 0.000 0.264 144 P C -0.407 176.790 177.300 -0.171 0.000 1.183 144 P CA 0.106 62.967 63.100 -0.397 0.000 0.763 144 P CB 0.204 31.697 31.700 -0.345 0.000 0.807 145 L N 3.925 125.102 121.223 -0.077 0.000 2.483 145 L HA 0.151 4.491 4.340 0.000 0.000 0.276 145 L C 1.202 178.085 176.870 0.021 0.000 1.213 145 L CA 0.369 55.215 54.840 0.011 0.000 0.843 145 L CB -0.008 42.119 42.059 0.113 0.000 1.107 145 L HN 0.342 nan 8.230 nan 0.000 0.487 146 R N 1.917 122.430 120.500 0.021 0.000 2.795 146 R HA 0.458 4.798 4.340 0.000 0.000 0.275 146 R C -2.584 173.719 176.300 0.005 0.000 0.981 146 R CA -2.448 53.657 56.100 0.008 0.000 0.917 146 R CB 1.570 31.865 30.300 -0.007 0.000 1.202 146 R HN 0.227 nan 8.270 nan 0.000 0.469 147 P HA 0.060 nan 4.420 nan 0.000 0.265 147 P C 0.708 177.996 177.300 -0.019 0.000 1.193 147 P CA 0.972 64.054 63.100 -0.030 0.000 0.765 147 P CB 0.467 32.147 31.700 -0.034 0.000 0.823 148 G N 1.891 110.678 108.800 -0.021 0.000 2.232 148 G HA2 -0.181 3.779 3.960 0.000 0.000 0.226 148 G HA3 -0.181 3.779 3.960 0.000 0.000 0.226 148 G C -0.137 174.763 174.900 -0.000 0.000 0.996 148 G CA -0.370 44.724 45.100 -0.011 0.000 0.626 148 G HN 0.509 nan 8.290 nan 0.000 0.509 149 D N 0.737 121.142 120.400 0.008 0.000 2.425 149 D HA 0.436 5.076 4.640 0.000 0.000 0.247 149 D C 0.348 176.666 176.300 0.030 0.000 1.147 149 D CA 0.315 54.328 54.000 0.021 0.000 0.879 149 D CB 1.758 42.578 40.800 0.033 0.000 1.179 149 D HN 0.202 nan 8.370 nan 0.000 0.456 150 V N 4.158 124.090 119.914 0.030 0.000 2.334 150 V HA 0.251 4.371 4.120 0.000 0.000 0.281 150 V C 0.212 176.332 176.094 0.044 0.000 1.016 150 V CA -0.706 61.615 62.300 0.035 0.000 0.832 150 V CB 0.953 32.791 31.823 0.026 0.000 0.999 150 V HN 0.301 nan 8.190 nan 0.000 0.439 151 L N 7.949 129.207 121.223 0.059 0.000 2.275 151 L HA 0.497 4.837 4.340 0.000 0.000 0.288 151 L C -2.322 174.583 176.870 0.057 0.000 1.046 151 L CA -1.770 53.107 54.840 0.062 0.000 0.805 151 L CB 1.757 43.866 42.059 0.083 0.000 1.193 151 L HN 0.394 nan 8.230 nan 0.000 0.426 152 P HA 0.143 nan 4.420 nan 0.000 0.275 152 P C -0.698 176.637 177.300 0.058 0.000 1.228 152 P CA -0.325 62.805 63.100 0.050 0.000 0.786 152 P CB 1.141 32.867 31.700 0.042 0.000 0.927 153 V N 3.002 122.956 119.914 0.067 0.000 2.407 153 V HA 0.475 4.595 4.120 0.000 0.000 0.278 153 V C 1.228 177.380 176.094 0.097 0.000 1.037 153 V CA -0.305 62.043 62.300 0.080 0.000 0.900 153 V CB 0.900 32.779 31.823 0.095 0.000 0.983 153 V HN 0.756 nan 8.190 nan 0.000 0.459 154 G N 3.209 112.066 108.800 0.096 0.000 2.636 154 G HA2 0.241 4.201 3.960 0.000 0.000 0.246 154 G HA3 0.241 4.201 3.960 0.000 0.000 0.246 154 G C -0.038 174.956 174.900 0.157 0.000 1.216 154 G CA -0.404 44.754 45.100 0.097 0.000 0.854 154 G HN 0.640 nan 8.290 nan 0.000 0.572 155 E N 0.891 121.140 120.200 0.082 0.000 2.392 155 E HA 0.167 4.517 4.350 0.000 0.000 0.264 155 E C 0.255 176.898 176.600 0.073 0.000 1.024 155 E CA 0.389 56.800 56.400 0.019 0.000 0.903 155 E CB 0.796 30.483 29.700 -0.022 0.000 0.963 155 E HN 0.759 nan 8.360 nan 0.000 0.432 156 H N -1.776 117.274 119.070 -0.033 0.000 3.042 156 H HA 0.312 4.868 4.556 0.000 0.000 0.346 156 H C -0.695 174.590 175.328 -0.072 0.000 1.294 156 H CA -0.817 55.194 56.048 -0.061 0.000 1.141 156 H CB 0.530 30.245 29.762 -0.078 0.000 1.872 156 H HN 0.395 nan 8.280 nan 0.000 0.541 157 T N -0.968 113.578 114.554 -0.013 0.000 2.882 157 T HA 0.133 4.483 4.350 0.000 0.000 0.287 157 T C 0.363 175.051 174.700 -0.020 0.000 1.014 157 T CA -0.553 61.511 62.100 -0.060 0.000 1.049 157 T CB 1.068 69.897 68.868 -0.065 0.000 1.001 157 T HN 0.554 nan 8.240 nan 0.000 0.525 158 D N 0.226 120.610 120.400 -0.028 0.000 2.339 158 D HA 0.057 4.698 4.640 0.000 0.000 0.217 158 D C 0.179 176.442 176.300 -0.061 0.000 1.050 158 D CA 0.128 54.133 54.000 0.008 0.000 0.856 158 D CB 0.234 41.087 40.800 0.087 0.000 0.922 158 D HN 0.683 nan 8.370 nan 0.000 0.518 159 E N 0.548 120.684 120.200 -0.106 0.000 2.406 159 E HA 0.036 4.386 4.350 0.000 0.000 0.258 159 E C -0.570 175.927 176.600 -0.171 0.000 1.043 159 E CA 0.255 56.614 56.400 -0.068 0.000 0.929 159 E CB 0.407 30.076 29.700 -0.053 0.000 0.969 159 E HN -0.061 nan 8.360 nan 0.000 0.462 160 F N 4.714 124.687 119.950 0.038 0.000 2.325 160 F HA 0.255 4.783 4.527 0.000 0.000 0.369 160 F C -1.854 173.960 175.800 0.023 0.000 1.095 160 F CA -2.720 55.302 58.000 0.036 0.000 1.082 160 F CB 1.187 40.218 39.000 0.052 0.000 1.289 160 F HN 0.245 nan 8.300 nan 0.000 0.462 161 P HA 0.093 nan 4.420 nan 0.000 0.268 161 P C -0.429 176.967 177.300 0.160 0.000 1.485 161 P CA -0.291 62.888 63.100 0.133 0.000 1.102 161 P CB 0.274 32.019 31.700 0.075 0.000 1.501 162 E N 4.017 124.299 120.200 0.137 0.000 2.498 162 E HA -0.003 4.347 4.350 0.000 0.000 0.252 162 E C 0.553 177.184 176.600 0.051 0.000 1.025 162 E CA -0.126 56.322 56.400 0.081 0.000 0.938 162 E CB 0.095 29.819 29.700 0.039 0.000 0.947 162 E HN 0.295 nan 8.360 nan 0.000 0.478 163 L N 1.632 122.881 121.223 0.042 0.000 2.492 163 L HA 0.304 4.644 4.340 0.000 0.000 0.280 163 L C -0.104 176.775 176.870 0.016 0.000 1.240 163 L CA 0.743 55.600 54.840 0.028 0.000 0.831 163 L CB 0.406 42.479 42.059 0.023 0.000 1.100 163 L HN 0.450 nan 8.230 nan 0.000 0.505 164 D N 1.066 121.475 120.400 0.014 0.000 2.978 164 D HA 0.176 4.816 4.640 0.000 0.000 0.268 164 D C -0.277 176.028 176.300 0.009 0.000 1.252 164 D CA -0.264 53.742 54.000 0.011 0.000 0.771 164 D CB 1.031 41.838 40.800 0.012 0.000 1.361 164 D HN 0.633 nan 8.370 nan 0.000 0.558 165 Q N 0.641 120.446 119.800 0.008 0.000 2.354 165 Q HA 0.529 4.869 4.340 0.000 0.000 0.244 165 Q C 0.025 176.028 176.000 0.005 0.000 0.969 165 Q CA -0.158 55.648 55.803 0.006 0.000 0.885 165 Q CB 1.131 29.871 28.738 0.004 0.000 1.241 165 Q HN 0.409 nan 8.270 nan 0.000 0.461 166 A N 3.821 126.643 122.820 0.003 0.000 2.477 166 A HA 0.406 4.726 4.320 0.000 0.000 0.246 166 A C -1.936 175.650 177.584 0.003 0.000 1.078 166 A CA -1.075 50.964 52.037 0.003 0.000 0.770 166 A CB -0.663 18.338 19.000 0.002 0.000 1.011 166 A HN 0.604 nan 8.150 nan 0.000 0.494 167 P HA 0.277 nan 4.420 nan 0.000 0.269 167 P C -0.795 176.506 177.300 0.003 0.000 1.217 167 P CA -0.243 62.860 63.100 0.004 0.000 0.783 167 P CB 0.360 32.063 31.700 0.005 0.000 0.898 168 V N 1.148 121.063 119.914 0.002 0.000 2.427 168 V HA 0.498 4.619 4.120 0.000 0.000 0.286 168 V C 0.518 176.612 176.094 0.001 0.000 1.034 168 V CA -1.040 61.261 62.300 0.001 0.000 0.893 168 V CB 0.870 32.694 31.823 0.001 0.000 0.982 168 V HN 0.735 nan 8.190 nan 0.000 0.452 169 A N 4.061 126.881 122.820 0.000 0.000 2.488 169 A HA 0.653 4.974 4.320 0.000 0.000 0.249 169 A C 0.809 178.392 177.584 -0.002 0.000 1.083 169 A CA 0.264 52.301 52.037 0.001 0.000 0.768 169 A CB 0.095 19.096 19.000 0.001 0.000 1.017 169 A HN 1.428 nan 8.150 nan 0.000 0.496 170 A N 2.617 125.436 122.820 -0.001 0.000 2.466 170 A HA 0.461 4.781 4.320 0.000 0.000 0.238 170 A C 0.287 177.865 177.584 -0.009 0.000 1.074 170 A CA -0.131 51.903 52.037 -0.005 0.000 0.774 170 A CB -0.123 18.878 19.000 0.002 0.000 1.015 170 A HN 0.769 nan 8.150 nan 0.000 0.498 171 I N 1.434 121.991 120.570 -0.022 0.000 2.474 171 I HA 0.282 4.452 4.170 0.000 0.000 0.287 171 I C 1.118 177.223 176.117 -0.020 0.000 1.048 171 I CA -0.081 61.203 61.300 -0.027 0.000 1.383 171 I CB 1.190 39.160 38.000 -0.049 0.000 1.412 171 I HN 0.746 nan 8.210 nan 0.000 0.531 172 A N 5.988 128.802 122.820 -0.010 0.000 2.561 172 A HA 0.017 4.337 4.320 0.000 0.000 0.251 172 A C 1.041 178.624 177.584 -0.002 0.000 1.062 172 A CA 0.208 52.245 52.037 -0.000 0.000 0.761 172 A CB -0.062 18.940 19.000 0.004 0.000 0.986 172 A HN 0.899 nan 8.150 nan 0.000 0.510 173 E N 1.319 121.527 120.200 0.013 0.000 2.140 173 E HA -0.078 4.272 4.350 0.000 0.000 0.191 173 E C 0.542 177.161 176.600 0.031 0.000 0.973 173 E CA 0.993 57.410 56.400 0.029 0.000 0.829 173 E CB 0.223 29.962 29.700 0.065 0.000 0.781 173 E HN 0.877 nan 8.360 nan 0.000 0.466 174 D N -0.475 119.940 120.400 0.025 0.000 3.059 174 D HA 0.048 4.689 4.640 0.000 0.000 0.231 174 D C -0.207 176.104 176.300 0.018 0.000 1.331 174 D CA -0.124 53.889 54.000 0.022 0.000 1.288 174 D CB 0.245 41.057 40.800 0.021 0.000 0.922 174 D HN -0.257 nan 8.370 nan 0.000 0.197 175 V N 1.893 121.818 119.914 0.017 0.000 2.572 175 V HA 0.270 4.390 4.120 0.000 0.000 0.291 175 V C -0.031 176.077 176.094 0.022 0.000 1.039 175 V CA -0.411 61.900 62.300 0.019 0.000 1.055 175 V CB 1.220 33.055 31.823 0.020 0.000 0.969 175 V HN 0.144 nan 8.190 nan 0.000 0.482 176 V N 5.248 125.174 119.914 0.020 0.000 2.370 176 V HA 0.377 4.497 4.120 0.000 0.000 0.283 176 V C 0.067 176.177 176.094 0.026 0.000 1.023 176 V CA -0.717 61.594 62.300 0.018 0.000 0.857 176 V CB 1.324 33.150 31.823 0.005 0.000 0.985 176 V HN 0.829 nan 8.190 nan 0.000 0.443 177 E N 5.726 125.957 120.200 0.052 0.000 2.174 177 E HA 0.601 4.951 4.350 0.000 0.000 0.282 177 E C -1.002 175.645 176.600 0.079 0.000 0.992 177 E CA -0.362 56.100 56.400 0.104 0.000 0.803 177 E CB 2.514 32.326 29.700 0.186 0.000 1.090 177 E HN 0.506 nan 8.360 nan 0.000 0.396 178 L N 2.268 123.516 121.223 0.042 0.000 2.386 178 L HA 0.277 4.617 4.340 0.000 0.000 0.271 178 L C 0.046 176.940 176.870 0.040 0.000 0.993 178 L CA -1.041 53.811 54.840 0.020 0.000 0.819 178 L CB 1.939 43.977 42.059 -0.035 0.000 1.294 178 L HN 0.166 nan 8.230 nan 0.000 0.414 179 Q N 2.701 122.535 119.800 0.058 0.000 2.267 179 Q HA 0.481 4.821 4.340 0.000 0.000 0.255 179 Q C -0.852 175.170 176.000 0.037 0.000 0.923 179 Q CA -0.338 55.509 55.803 0.073 0.000 0.925 179 Q CB 2.559 31.342 28.738 0.075 0.000 1.195 179 Q HN 0.342 nan 8.270 nan 0.000 0.417 180 V N 2.722 122.670 119.914 0.056 0.000 2.531 180 V HA 0.277 4.397 4.120 0.000 0.000 0.301 180 V C -0.082 176.089 176.094 0.127 0.000 1.034 180 V CA -0.897 61.448 62.300 0.075 0.000 0.865 180 V CB 2.150 33.991 31.823 0.031 0.000 0.995 180 V HN 0.486 nan 8.190 nan 0.000 0.424 181 V N 7.941 127.867 119.914 0.020 0.000 2.427 181 V HA 0.224 4.344 4.120 0.000 0.000 0.268 181 V C -1.838 174.191 176.094 -0.108 0.000 1.046 181 V CA -1.391 60.818 62.300 -0.151 0.000 0.970 181 V CB 1.097 32.874 31.823 -0.075 0.000 1.001 181 V HN 0.730 nan 8.190 nan 0.000 0.476 182 P HA 0.330 nan 4.420 nan 0.000 0.268 182 P C 0.414 177.589 177.300 -0.209 0.000 1.205 182 P CA 1.023 63.869 63.100 -0.424 0.000 0.771 182 P CB 0.808 31.914 31.700 -0.990 0.000 0.858 183 G N 3.814 112.551 108.800 -0.106 0.000 2.685 183 G HA2 -0.128 3.833 3.960 0.000 0.000 0.387 183 G HA3 -0.128 3.833 3.960 0.000 0.000 0.387 183 G C -2.208 172.685 174.900 -0.012 0.000 1.324 183 G CA -0.211 44.867 45.100 -0.036 0.000 0.878 183 G HN 0.376 nan 8.290 nan 0.000 0.527 184 P HA 0.074 nan 4.420 nan 0.000 0.231 184 P C 0.899 178.194 177.300 -0.007 0.000 1.168 184 P CA 0.747 63.838 63.100 -0.014 0.000 0.779 184 P CB 0.236 31.924 31.700 -0.021 0.000 0.844 185 R N 0.877 121.361 120.500 -0.026 0.000 2.609 185 R HA 0.085 4.425 4.340 0.000 0.000 0.326 185 R C 1.032 177.421 176.300 0.149 0.000 1.090 185 R CA 0.099 56.165 56.100 -0.056 0.000 1.072 185 R CB -0.727 29.287 30.300 -0.478 0.000 1.330 185 R HN 0.363 nan 8.270 nan 0.000 0.572 186 D N 1.080 121.599 120.400 0.199 0.000 2.263 186 D HA -0.200 4.441 4.640 0.000 0.000 0.208 186 D C 0.821 177.309 176.300 0.313 0.000 0.971 186 D CA 0.905 55.105 54.000 0.333 0.000 0.867 186 D CB -0.009 40.855 40.800 0.108 0.000 0.929 186 D HN 0.283 nan 8.370 nan 0.000 0.492 187 D N -0.118 120.392 120.400 0.183 0.000 2.350 187 D HA -0.189 4.451 4.640 0.000 0.000 0.216 187 D C 1.324 177.652 176.300 0.048 0.000 0.968 187 D CA 0.215 54.284 54.000 0.115 0.000 0.894 187 D CB -0.896 39.957 40.800 0.088 0.000 0.909 187 D HN 0.294 nan 8.370 nan 0.000 0.520 188 W N 0.305 121.380 121.300 -0.376 0.000 2.678 188 W HA 0.184 4.844 4.660 0.000 0.000 0.256 188 W C 0.151 176.162 176.519 -0.846 0.000 1.280 188 W CA -0.095 56.808 57.345 -0.736 0.000 1.345 188 W CB -0.298 28.455 29.460 -1.178 0.000 1.118 188 W HN -0.194 nan 8.180 nan 0.000 0.629 189 F N -1.069 118.961 119.950 0.133 0.000 2.443 189 F HA 0.250 4.777 4.527 0.000 0.000 0.335 189 F C 1.076 176.937 175.800 0.102 0.000 1.104 189 F CA -1.105 56.966 58.000 0.119 0.000 1.013 189 F CB 0.620 39.698 39.000 0.130 0.000 1.136 189 F HN -0.462 nan 8.300 nan 0.000 0.470 190 V N 0.173 120.244 119.914 0.262 0.000 2.324 190 V HA -0.239 3.881 4.120 0.000 0.000 0.250 190 V C 0.390 176.585 176.094 0.169 0.000 1.060 190 V CA 2.057 64.458 62.300 0.168 0.000 1.042 190 V CB -0.428 31.480 31.823 0.142 0.000 0.650 190 V HN 0.778 nan 8.190 nan 0.000 0.450 191 D N -1.216 119.311 120.400 0.212 0.000 2.381 191 D HA 0.226 4.866 4.640 0.000 0.000 0.245 191 D C -1.944 174.485 176.300 0.216 0.000 1.297 191 D CA -1.658 52.452 54.000 0.183 0.000 0.931 191 D CB 1.533 42.413 40.800 0.134 0.000 1.334 191 D HN 0.105 nan 8.370 nan 0.000 0.535 192 P HA -0.026 nan 4.420 nan 0.000 0.226 192 P C 0.643 178.144 177.300 0.335 0.000 1.153 192 P CA 0.512 63.786 63.100 0.289 0.000 0.777 192 P CB 0.553 32.464 31.700 0.352 0.000 0.794 193 D N -0.181 120.402 120.400 0.305 0.000 2.350 193 D HA -0.048 4.592 4.640 0.000 0.000 0.216 193 D C 1.957 178.315 176.300 0.098 0.000 0.968 193 D CA 0.518 54.674 54.000 0.261 0.000 0.894 193 D CB -0.406 40.544 40.800 0.250 0.000 0.909 193 D HN 0.264 nan 8.370 nan 0.000 0.520 194 I N 0.519 121.149 120.570 0.101 0.000 2.264 194 I HA -0.280 3.890 4.170 0.000 0.000 0.248 194 I C 2.338 178.505 176.117 0.084 0.000 1.111 194 I CA 0.499 61.834 61.300 0.058 0.000 1.382 194 I CB -0.108 37.947 38.000 0.092 0.000 1.060 194 I HN 0.017 nan 8.210 nan 0.000 0.418 195 L N 0.761 122.064 121.223 0.134 0.000 2.081 195 L HA -0.177 4.163 4.340 0.000 0.000 0.212 195 L C 2.170 179.054 176.870 0.023 0.000 1.080 195 L CA 1.908 56.857 54.840 0.181 0.000 0.754 195 L CB -0.305 41.691 42.059 -0.106 0.000 0.893 195 L HN 0.285 nan 8.230 nan 0.000 0.433 196 V N -4.234 115.520 119.914 -0.266 0.000 3.647 196 V HA 0.219 4.340 4.120 0.000 0.000 0.279 196 V C 1.338 177.304 176.094 -0.213 0.000 1.314 196 V CA 0.170 62.239 62.300 -0.385 0.000 1.125 196 V CB -0.542 30.844 31.823 -0.729 0.000 0.907 196 V HN 0.408 nan 8.190 nan 0.000 0.434 197 R N 0.273 120.679 120.500 -0.156 0.000 2.659 197 R HA 0.416 4.756 4.340 0.000 0.000 0.418 197 R C -0.437 175.726 176.300 -0.229 0.000 1.076 197 R CA -0.024 55.993 56.100 -0.138 0.000 1.093 197 R CB 1.101 31.355 30.300 -0.076 0.000 1.400 197 R HN 0.470 nan 8.270 nan 0.000 0.583 198 T N 0.294 114.622 114.554 -0.375 0.000 2.893 198 T HA 0.283 4.633 4.350 0.000 0.000 0.293 198 T C -0.540 173.769 174.700 -0.651 0.000 1.027 198 T CA -0.777 60.923 62.100 -0.666 0.000 0.988 198 T CB 1.897 69.969 68.868 -1.327 0.000 1.043 198 T HN -0.016 nan 8.240 nan 0.000 0.461 199 N N 2.263 120.670 118.700 -0.488 0.000 2.482 199 N HA 0.163 4.903 4.740 0.000 0.000 0.242 199 N C -1.023 174.311 175.510 -0.293 0.000 1.100 199 N CA -0.204 52.673 53.050 -0.288 0.000 0.946 199 N CB 0.348 38.732 38.487 -0.171 0.000 1.227 199 N HN 0.546 nan 8.380 nan 0.000 0.508 200 W N 2.514 123.764 121.300 -0.084 0.000 2.266 200 W HA 0.249 4.909 4.660 0.000 0.000 0.317 200 W C 0.368 176.842 176.519 -0.076 0.000 1.310 200 W CA -0.637 56.659 57.345 -0.082 0.000 1.207 200 W CB 0.795 30.200 29.460 -0.092 0.000 1.199 200 W HN 0.079 nan 8.180 nan 0.000 0.544 201 L N 4.318 125.639 121.223 0.165 0.000 2.307 201 L HA 0.359 4.699 4.340 0.000 0.000 0.282 201 L C -0.125 176.778 176.870 0.055 0.000 1.051 201 L CA -0.915 53.964 54.840 0.066 0.000 0.804 201 L CB 1.296 43.361 42.059 0.009 0.000 1.197 201 L HN 0.106 nan 8.230 nan 0.000 0.431 202 V N 2.684 122.618 119.914 0.033 0.000 2.432 202 V HA 0.216 4.336 4.120 0.000 0.000 0.271 202 V C 0.879 176.977 176.094 0.008 0.000 1.046 202 V CA -0.583 61.726 62.300 0.014 0.000 0.945 202 V CB 1.161 32.991 31.823 0.012 0.000 0.992 202 V HN 0.935 nan 8.190 nan 0.000 0.471 203 T N 1.284 115.834 114.554 -0.006 0.000 2.899 203 T HA 0.153 4.503 4.350 0.000 0.000 0.284 203 T C 0.980 175.692 174.700 0.021 0.000 1.004 203 T CA -0.485 61.612 62.100 -0.005 0.000 1.043 203 T CB 0.744 69.595 68.868 -0.028 0.000 1.013 203 T HN 0.475 nan 8.240 nan 0.000 0.518 204 N N 0.217 118.934 118.700 0.029 0.000 2.573 204 N HA -0.037 4.703 4.740 0.000 0.000 0.187 204 N C 1.372 176.910 175.510 0.047 0.000 1.107 204 N CA 0.194 53.276 53.050 0.052 0.000 0.918 204 N CB -0.254 38.255 38.487 0.037 0.000 0.966 204 N HN 0.407 nan 8.380 nan 0.000 0.448 205 R N -0.407 120.111 120.500 0.030 0.000 2.297 205 R HA 0.208 4.548 4.340 0.000 0.000 0.197 205 R C 0.238 176.557 176.300 0.033 0.000 0.943 205 R CA -0.030 56.089 56.100 0.031 0.000 1.038 205 R CB -0.797 29.517 30.300 0.024 0.000 0.957 205 R HN 0.025 nan 8.270 nan 0.000 0.484 206 S N 2.272 117.990 115.700 0.030 0.000 2.560 206 S HA 0.139 4.609 4.470 0.000 0.000 0.284 206 S C 0.216 174.836 174.600 0.033 0.000 1.327 206 S CA 0.059 58.273 58.200 0.023 0.000 1.055 206 S CB 0.599 63.807 63.200 0.013 0.000 0.868 206 S HN 0.376 nan 8.310 nan 0.000 0.506 207 D N 0.636 121.052 120.400 0.026 0.000 2.838 207 D HA 0.230 4.870 4.640 0.000 0.000 0.334 207 D C 0.046 176.359 176.300 0.022 0.000 1.315 207 D CA -0.898 53.121 54.000 0.031 0.000 0.917 207 D CB 0.162 40.986 40.800 0.041 0.000 1.435 207 D HN 0.262 nan 8.370 nan 0.000 0.517 208 R N -0.477 120.037 120.500 0.024 0.000 2.285 208 R HA 0.089 4.429 4.340 0.000 0.000 0.213 208 R C 1.577 177.891 176.300 0.022 0.000 1.068 208 R CA 0.671 56.783 56.100 0.020 0.000 1.004 208 R CB -0.282 30.030 30.300 0.019 0.000 0.873 208 R HN 0.266 nan 8.270 nan 0.000 0.467 209 V N -0.673 119.256 119.914 0.025 0.000 2.407 209 V HA 0.102 4.222 4.120 0.000 0.000 0.245 209 V C 1.205 177.332 176.094 0.055 0.000 1.041 209 V CA 1.454 63.776 62.300 0.037 0.000 1.040 209 V CB 0.058 31.898 31.823 0.030 0.000 0.671 209 V HN 0.526 nan 8.190 nan 0.000 0.455 213 L N 1.834 123.004 121.223 -0.088 0.000 2.331 213 L HA 0.797 5.138 4.340 0.000 0.000 0.275 213 L C -0.098 176.767 176.870 -0.009 0.000 1.022 213 L CA -1.350 53.454 54.840 -0.060 0.000 0.812 213 L CB 2.079 44.008 42.059 -0.218 0.000 1.257 213 L HN 0.219 nan 8.230 nan 0.000 0.435 214 V N 0.827 120.781 119.914 0.067 0.000 2.735 214 V HA 0.978 5.098 4.120 0.000 0.000 0.310 214 V C 0.160 176.373 176.094 0.199 0.000 1.061 214 V CA -0.256 61.983 62.300 -0.102 0.000 0.913 214 V CB 1.849 33.412 31.823 -0.433 0.000 1.005 214 V HN 1.002 nan 8.190 nan 0.000 0.428 218 L N 2.269 123.599 121.223 0.177 0.000 2.315 218 L HA 0.264 4.604 4.340 0.000 0.000 0.283 218 L C 1.042 178.081 176.870 0.282 0.000 1.089 218 L CA 0.039 54.987 54.840 0.181 0.000 0.833 218 L CB 0.054 42.117 42.059 0.008 0.000 1.170 218 L HN 0.596 nan 8.230 nan 0.000 0.442 219 E N 3.119 123.490 120.200 0.285 0.000 2.266 219 E HA 0.289 4.639 4.350 0.000 0.000 0.277 219 E C -1.068 175.826 176.600 0.490 0.000 1.018 219 E CA -0.727 55.859 56.400 0.309 0.000 0.840 219 E CB 0.728 30.525 29.700 0.161 0.000 1.082 219 E HN 0.244 nan 8.360 nan 0.000 0.395 220 Y N 1.868 122.281 120.300 0.188 0.000 2.397 220 Y HA 0.108 4.659 4.550 0.000 0.000 0.335 220 Y C 1.628 177.536 175.900 0.014 0.000 1.213 220 Y CA -0.743 57.412 58.100 0.093 0.000 1.391 220 Y CB 0.763 39.261 38.460 0.064 0.000 1.293 220 Y HN 0.608 nan 8.280 nan 0.000 0.557 221 R N 0.961 121.498 120.500 0.063 0.000 2.075 221 R HA -0.037 4.304 4.340 0.000 0.000 0.232 221 R C -0.333 175.947 176.300 -0.032 0.000 1.126 221 R CA 1.096 57.188 56.100 -0.013 0.000 0.963 221 R CB 0.061 30.297 30.300 -0.106 0.000 0.858 221 R HN 0.592 nan 8.270 nan 0.000 0.435 222 N N 0.631 119.286 118.700 -0.074 0.000 2.776 222 N HA 0.155 4.896 4.740 0.000 0.000 0.245 222 N C -2.333 173.209 175.510 0.053 0.000 1.121 222 N CA -1.176 51.828 53.050 -0.076 0.000 0.852 222 N CB 1.808 40.170 38.487 -0.209 0.000 1.142 222 N HN -0.070 nan 8.380 nan 0.000 0.514 223 P HA -0.068 nan 4.420 nan 0.000 0.221 223 P C 0.437 177.757 177.300 0.034 0.000 1.145 223 P CA 1.148 64.272 63.100 0.039 0.000 0.795 223 P CB 0.455 32.125 31.700 -0.049 0.000 0.775 224 D N -1.696 118.725 120.400 0.034 0.000 2.350 224 D HA 0.003 4.643 4.640 0.000 0.000 0.213 224 D C 0.848 177.192 176.300 0.073 0.000 1.031 224 D CA 0.131 54.154 54.000 0.039 0.000 0.861 224 D CB -0.105 40.700 40.800 0.010 0.000 0.926 224 D HN 0.163 nan 8.370 nan 0.000 0.520 225 R N 1.613 122.155 120.500 0.070 0.000 2.449 225 R HA 0.055 4.395 4.340 0.000 0.000 0.296 225 R C -0.223 176.238 176.300 0.268 0.000 1.047 225 R CA 0.295 56.409 56.100 0.023 0.000 1.018 225 R CB 0.367 30.460 30.300 -0.345 0.000 0.962 225 R HN 0.014 nan 8.270 nan 0.000 0.428 226 Q N 3.622 123.568 119.800 0.244 0.000 2.293 226 Q HA 0.253 4.593 4.340 0.000 0.000 0.261 226 Q C -0.948 175.275 176.000 0.372 0.000 0.960 226 Q CA -0.787 55.194 55.803 0.298 0.000 0.882 226 Q CB 2.190 31.024 28.738 0.161 0.000 1.275 226 Q HN 0.427 nan 8.270 nan 0.000 0.445 227 L N 4.471 125.900 121.223 0.344 0.000 2.276 227 L HA 0.432 4.772 4.340 0.000 0.000 0.286 227 L C -2.355 174.559 176.870 0.073 0.000 1.061 227 L CA -1.514 53.437 54.840 0.185 0.000 0.807 227 L CB 0.634 42.585 42.059 -0.181 0.000 1.177 227 L HN 0.410 nan 8.230 nan 0.000 0.429 228 P HA 0.120 nan 4.420 nan 0.000 0.268 228 P C -0.622 176.669 177.300 -0.015 0.000 1.205 228 P CA -0.100 63.016 63.100 0.026 0.000 0.771 228 P CB 0.556 32.276 31.700 0.033 0.000 0.858 229 S N 1.836 117.519 115.700 -0.028 0.000 2.558 229 S HA 0.069 4.539 4.470 0.000 0.000 0.293 229 S C 0.279 174.854 174.600 -0.041 0.000 1.292 229 S CA 0.084 58.254 58.200 -0.051 0.000 1.063 229 S CB -0.323 62.847 63.200 -0.050 0.000 0.831 229 S HN 0.523 nan 8.310 nan 0.000 0.499 230 E N 1.226 121.395 120.200 -0.052 0.000 2.367 230 E HA 0.617 4.967 4.350 0.000 0.000 0.273 230 E C -0.037 176.546 176.600 -0.030 0.000 0.903 230 E CA -1.402 54.975 56.400 -0.039 0.000 0.764 230 E CB 0.910 30.582 29.700 -0.047 0.000 1.252 230 E HN 0.521 nan 8.360 nan 0.000 0.446 231 G N 0.622 109.414 108.800 -0.014 0.000 2.414 231 G HA2 0.378 4.338 3.960 0.000 0.000 0.236 231 G HA3 0.378 4.338 3.960 0.000 0.000 0.236 231 G C -0.369 174.528 174.900 -0.006 0.000 1.293 231 G CA 0.250 45.353 45.100 0.005 0.000 0.869 231 G HN 0.634 nan 8.290 nan 0.000 0.556 232 A N 1.393 124.223 122.820 0.018 0.000 2.435 232 A HA 1.004 5.324 4.320 0.000 0.000 0.296 232 A C 0.262 177.759 177.584 -0.145 0.000 1.147 232 A CA 0.009 52.004 52.037 -0.071 0.000 0.775 232 A CB 1.882 20.836 19.000 -0.075 0.000 1.340 232 A HN 1.591 nan 8.150 nan 0.000 0.427 233 T N -1.752 112.586 114.554 -0.361 0.000 2.883 233 T HA 0.654 5.004 4.350 0.000 0.000 0.296 233 T C -0.210 174.128 174.700 -0.603 0.000 1.117 233 T CA -0.903 60.958 62.100 -0.399 0.000 1.006 233 T CB 1.105 69.893 68.868 -0.133 0.000 1.191 233 T HN 1.071 nan 8.240 nan 0.000 0.508 234 R N 0.278 120.560 120.500 -0.364 0.000 2.643 234 R HA 0.512 4.852 4.340 0.000 0.000 0.270 234 R C 1.169 177.389 176.300 -0.133 0.000 1.061 234 R CA 0.324 56.309 56.100 -0.191 0.000 1.107 234 R CB -0.414 29.886 30.300 -0.001 0.000 0.999 234 R HN 1.549 nan 8.270 nan 0.000 0.460 235 G N 0.669 109.404 108.800 -0.108 0.000 2.199 235 G HA2 -0.317 3.643 3.960 0.000 0.000 0.254 235 G HA3 -0.317 3.643 3.960 0.000 0.000 0.254 235 G C 0.255 175.097 174.900 -0.096 0.000 0.982 235 G CA 0.005 45.055 45.100 -0.084 0.000 0.632 235 G HN 1.042 nan 8.290 nan 0.000 0.529 236 A N 0.337 123.079 122.820 -0.129 0.000 2.440 236 A HA 0.649 4.969 4.320 0.000 0.000 0.251 236 A C 0.497 178.021 177.584 -0.100 0.000 1.089 236 A CA 0.098 52.069 52.037 -0.111 0.000 0.779 236 A CB 0.127 19.045 19.000 -0.136 0.000 1.022 236 A HN 0.830 nan 8.150 nan 0.000 0.492 237 I N 3.113 123.629 120.570 -0.090 0.000 2.282 237 I HA 0.126 4.296 4.170 0.000 0.000 0.290 237 I C 0.328 176.391 176.117 -0.090 0.000 1.090 237 I CA 0.038 61.268 61.300 -0.115 0.000 1.231 237 I CB 0.437 38.343 38.000 -0.157 0.000 1.434 237 I HN 0.696 nan 8.210 nan 0.000 0.487 238 Q N 4.396 124.160 119.800 -0.060 0.000 2.299 238 Q HA 0.428 4.768 4.340 0.000 0.000 0.246 238 Q C -0.663 175.314 176.000 -0.038 0.000 0.935 238 Q CA -0.444 55.364 55.803 0.008 0.000 0.887 238 Q CB 2.550 31.354 28.738 0.110 0.000 1.223 238 Q HN 0.455 nan 8.270 nan 0.000 0.439 239 V N 4.231 124.161 119.914 0.027 0.000 2.289 239 V HA 0.258 4.378 4.120 0.000 0.000 0.272 239 V C -2.272 173.856 176.094 0.057 0.000 1.026 239 V CA -1.829 60.486 62.300 0.025 0.000 0.807 239 V CB 0.757 32.594 31.823 0.023 0.000 1.044 239 V HN 0.656 nan 8.190 nan 0.000 0.443 240 P HA 0.191 nan 4.420 nan 0.000 0.271 240 P C -1.976 175.188 177.300 -0.226 0.000 1.244 240 P CA -1.235 61.454 63.100 -0.686 0.000 0.793 240 P CB 0.129 31.319 31.700 -0.850 0.000 0.984 241 P HA -0.189 nan 4.420 nan 0.000 0.218 241 P C 0.872 177.950 177.300 -0.369 0.000 1.146 241 P CA 1.480 64.326 63.100 -0.423 0.000 0.813 241 P CB -0.515 31.014 31.700 -0.285 0.000 0.778 242 N N -0.754 117.757 118.700 -0.316 0.000 2.512 242 N HA -0.032 4.708 4.740 0.000 0.000 0.183 242 N C 1.350 176.466 175.510 -0.658 0.000 1.073 242 N CA 1.324 54.111 53.050 -0.437 0.000 0.911 242 N CB -1.373 36.885 38.487 -0.381 0.000 0.964 242 N HN 0.204 nan 8.380 nan 0.000 0.447 243 G N -1.324 107.254 108.800 -0.369 0.000 2.159 243 G HA2 -0.247 3.714 3.960 0.000 0.000 0.256 243 G HA3 -0.247 3.714 3.960 0.000 0.000 0.256 243 G C -0.609 174.192 174.900 -0.165 0.000 0.977 243 G CA 0.121 45.103 45.100 -0.197 0.000 0.652 243 G HN 0.284 nan 8.290 nan 0.000 0.531 244 F N 1.862 121.799 119.950 -0.021 0.000 2.391 244 F HA 0.492 5.019 4.527 0.000 0.000 0.359 244 F C -1.605 174.071 175.800 -0.207 0.000 1.122 244 F CA -3.349 54.610 58.000 -0.068 0.000 1.120 244 F CB 1.117 40.106 39.000 -0.018 0.000 1.142 244 F HN -0.146 nan 8.300 nan 0.000 0.483 245 P HA 0.171 nan 4.420 nan 0.000 0.269 245 P C -0.766 176.393 177.300 -0.234 0.000 1.209 245 P CA -0.127 62.764 63.100 -0.347 0.000 0.776 245 P CB 0.993 32.279 31.700 -0.690 0.000 0.876 246 V N 4.163 123.976 119.914 -0.168 0.000 2.443 246 V HA 0.336 4.456 4.120 0.000 0.000 0.293 246 V C 0.166 176.196 176.094 -0.107 0.000 1.021 246 V CA -0.463 61.776 62.300 -0.101 0.000 0.848 246 V CB 1.434 33.240 31.823 -0.027 0.000 0.998 246 V HN 0.375 nan 8.190 nan 0.000 0.424 247 I N 5.618 126.122 120.570 -0.111 0.000 2.297 247 I HA 0.311 4.481 4.170 0.000 0.000 0.291 247 I C 0.080 176.159 176.117 -0.064 0.000 1.033 247 I CA -0.382 60.857 61.300 -0.103 0.000 1.253 247 I CB 0.972 38.903 38.000 -0.115 0.000 1.396 247 I HN 0.388 nan 8.210 nan 0.000 0.476 248 L N 6.070 127.252 121.223 -0.067 0.000 2.499 248 L HA 0.164 4.504 4.340 0.000 0.000 0.273 248 L C 1.137 177.992 176.870 -0.023 0.000 1.195 248 L CA 0.071 54.883 54.840 -0.046 0.000 0.882 248 L CB 0.087 42.066 42.059 -0.133 0.000 1.133 248 L HN 0.707 nan 8.230 nan 0.000 0.483 249 G N 2.858 111.684 108.800 0.043 0.000 2.568 249 G HA2 0.381 4.341 3.960 0.000 0.000 0.293 249 G HA3 0.381 4.341 3.960 0.000 0.000 0.293 249 G C -1.783 173.197 174.900 0.133 0.000 1.347 249 G CA -0.731 44.403 45.100 0.056 0.000 1.039 249 G HN 0.492 nan 8.290 nan 0.000 0.523 250 P HA -0.010 nan 4.420 nan 0.000 0.222 250 P C 0.168 177.476 177.300 0.013 0.000 1.147 250 P CA 0.990 64.136 63.100 0.077 0.000 0.790 250 P CB 0.353 32.063 31.700 0.016 0.000 0.780 251 D N -1.020 119.374 120.400 -0.009 0.000 2.427 251 D HA 0.040 4.680 4.640 0.000 0.000 0.224 251 D C 0.617 176.858 176.300 -0.099 0.000 1.157 251 D CA -0.104 53.838 54.000 -0.096 0.000 0.828 251 D CB -1.019 39.728 40.800 -0.089 0.000 0.974 251 D HN 0.476 nan 8.370 nan 0.000 0.498 252 H N -0.243 118.802 119.070 -0.041 0.000 2.871 252 H HA 0.247 4.803 4.556 0.000 0.000 0.355 252 H C -2.304 172.998 175.328 -0.043 0.000 1.092 252 H CA -1.362 54.666 56.048 -0.034 0.000 1.420 252 H CB -0.094 29.652 29.762 -0.028 0.000 1.400 252 H HN -0.129 nan 8.280 nan 0.000 0.604 253 P HA -0.094 nan 4.420 nan 0.000 0.272 253 P C 1.345 178.616 177.300 -0.048 0.000 1.230 253 P CA -0.092 62.948 63.100 -0.100 0.000 0.788 253 P CB 1.144 32.819 31.700 -0.042 0.000 0.949 254 V N -0.655 119.205 119.914 -0.091 0.000 2.392 254 V HA -0.099 4.022 4.120 0.000 0.000 0.249 254 V C 1.048 177.173 176.094 0.051 0.000 1.059 254 V CA 2.162 64.451 62.300 -0.019 0.000 1.051 254 V CB -2.143 29.651 31.823 -0.049 0.000 0.658 254 V HN 0.784 nan 8.190 nan 0.000 0.455 255 T N -2.297 112.266 114.554 0.015 0.000 2.907 255 T HA 0.802 5.152 4.350 0.000 0.000 0.292 255 T C -0.226 174.459 174.700 -0.024 0.000 1.043 255 T CA 0.032 62.131 62.100 -0.001 0.000 1.003 255 T CB 1.803 70.657 68.868 -0.023 0.000 1.084 255 T HN 0.868 nan 8.240 nan 0.000 0.483 256 G N -0.967 107.800 108.800 -0.055 0.000 2.619 256 G HA2 0.601 4.561 3.960 0.000 0.000 0.296 256 G HA3 0.601 4.561 3.960 0.000 0.000 0.296 256 G C 0.294 175.088 174.900 -0.176 0.000 1.334 256 G CA -0.615 44.413 45.100 -0.120 0.000 0.934 256 G HN 1.114 nan 8.290 nan 0.000 0.476 257 G N -1.052 107.552 108.800 -0.328 0.000 3.277 257 G HA2 0.340 4.301 3.960 0.000 0.000 0.243 257 G HA3 0.340 4.301 3.960 0.000 0.000 0.243 257 G C -0.379 174.357 174.900 -0.275 0.000 1.107 257 G CA 0.015 44.933 45.100 -0.303 0.000 0.771 257 G HN 0.348 nan 8.290 nan 0.000 0.544 258 Y N 1.374 121.641 120.300 -0.055 0.000 2.361 258 Y HA 0.411 4.961 4.550 0.000 0.000 0.332 258 Y C -1.918 173.858 175.900 -0.206 0.000 1.101 258 Y CA -3.945 54.115 58.100 -0.068 0.000 1.137 258 Y CB 1.336 39.801 38.460 0.009 0.000 1.207 258 Y HN -0.083 nan 8.280 nan 0.000 0.463 259 P HA 0.025 nan 4.420 nan 0.000 0.268 259 P C -0.606 176.623 177.300 -0.118 0.000 1.204 259 P CA 0.091 62.891 63.100 -0.499 0.000 0.768 259 P CB 1.043 32.109 31.700 -1.055 0.000 0.842 260 V N 6.060 125.896 119.914 -0.129 0.000 2.364 260 V HA 0.110 4.230 4.120 0.000 0.000 0.272 260 V C 1.922 178.037 176.094 0.035 0.000 1.036 260 V CA -0.047 62.231 62.300 -0.037 0.000 0.880 260 V CB 0.782 32.567 31.823 -0.062 0.000 0.991 260 V HN 0.592 nan 8.190 nan 0.000 0.460 261 I N 3.586 124.193 120.570 0.062 0.000 2.500 261 I HA 0.260 4.430 4.170 0.000 0.000 0.252 261 I C 0.969 177.164 176.117 0.130 0.000 1.142 261 I CA 1.304 62.669 61.300 0.108 0.000 1.451 261 I CB 0.360 38.250 38.000 -0.184 0.000 1.093 261 I HN 0.736 nan 8.210 nan 0.000 0.430 262 G N -0.687 108.161 108.800 0.080 0.000 2.576 262 G HA2 0.504 4.465 3.960 0.000 0.000 0.290 262 G HA3 0.504 4.465 3.960 0.000 0.000 0.290 262 G C -1.939 172.975 174.900 0.024 0.000 1.442 262 G CA -0.388 44.778 45.100 0.110 0.000 0.792 262 G HN -0.154 nan 8.290 nan 0.000 0.491 263 V N 0.421 120.345 119.914 0.017 0.000 2.531 263 V HA 0.469 4.589 4.120 0.000 0.000 0.301 263 V C 0.437 176.526 176.094 -0.010 0.000 1.034 263 V CA -0.816 61.473 62.300 -0.018 0.000 0.865 263 V CB 1.528 33.336 31.823 -0.026 0.000 0.995 263 V HN 0.725 nan 8.190 nan 0.000 0.424 264 V N 3.974 123.871 119.914 -0.029 0.000 2.788 264 V HA 0.098 4.219 4.120 0.000 0.000 0.307 264 V C 1.195 177.286 176.094 -0.006 0.000 1.069 264 V CA 0.290 62.577 62.300 -0.022 0.000 1.173 264 V CB 1.154 32.954 31.823 -0.038 0.000 0.925 264 V HN 1.115 nan 8.190 nan 0.000 0.492 265 T N 1.440 116.000 114.554 0.010 0.000 2.903 265 T HA 0.057 4.407 4.350 0.000 0.000 0.314 265 T C 1.079 175.786 174.700 0.012 0.000 1.078 265 T CA -0.246 61.867 62.100 0.022 0.000 1.114 265 T CB 0.876 69.766 68.868 0.037 0.000 0.987 265 T HN 0.749 nan 8.240 nan 0.000 0.548 266 E N 0.815 121.024 120.200 0.016 0.000 2.097 266 E HA -0.229 4.121 4.350 0.000 0.000 0.196 266 E C 1.877 178.482 176.600 0.008 0.000 1.000 266 E CA 1.745 58.151 56.400 0.009 0.000 0.804 266 E CB -0.177 29.530 29.700 0.012 0.000 0.740 266 E HN 0.954 nan 8.360 nan 0.000 0.454 267 E N -0.099 120.109 120.200 0.014 0.000 2.160 267 E HA -0.186 4.164 4.350 0.000 0.000 0.195 267 E C 0.847 177.452 176.600 0.009 0.000 0.991 267 E CA 1.340 57.747 56.400 0.012 0.000 0.810 267 E CB 0.119 29.830 29.700 0.018 0.000 0.742 267 E HN 0.124 nan 8.360 nan 0.000 0.466 268 D N -0.549 119.856 120.400 0.009 0.000 2.339 268 D HA 0.078 4.718 4.640 0.000 0.000 0.217 268 D C 1.436 177.733 176.300 -0.005 0.000 1.050 268 D CA 0.061 54.064 54.000 0.005 0.000 0.856 268 D CB 0.232 41.039 40.800 0.011 0.000 0.922 268 D HN 0.266 nan 8.370 nan 0.000 0.518 269 I N 0.628 121.194 120.570 -0.007 0.000 2.286 269 I HA -0.190 3.981 4.170 0.000 0.000 0.245 269 I C 1.546 177.656 176.117 -0.012 0.000 1.104 269 I CA 0.937 62.229 61.300 -0.013 0.000 1.397 269 I CB 0.105 38.096 38.000 -0.015 0.000 1.072 269 I HN -0.134 nan 8.210 nan 0.000 0.417 270 D N 1.071 121.465 120.400 -0.010 0.000 2.263 270 D HA -0.148 4.492 4.640 0.000 0.000 0.208 270 D C 2.046 178.343 176.300 -0.005 0.000 0.971 270 D CA 0.937 54.931 54.000 -0.010 0.000 0.867 270 D CB -0.106 40.684 40.800 -0.017 0.000 0.929 270 D HN 0.326 nan 8.370 nan 0.000 0.492 271 K N 0.263 120.660 120.400 -0.007 0.000 2.147 271 K HA -0.061 4.259 4.320 0.000 0.000 0.205 271 K C 2.225 178.817 176.600 -0.013 0.000 1.049 271 K CA 0.443 56.725 56.287 -0.008 0.000 0.936 271 K CB -0.073 32.424 32.500 -0.005 0.000 0.722 271 K HN 0.167 nan 8.250 nan 0.000 0.446 272 L N 0.001 121.214 121.223 -0.016 0.000 2.127 272 L HA -0.152 4.189 4.340 0.000 0.000 0.211 272 L C 2.377 179.235 176.870 -0.021 0.000 1.089 272 L CA 1.318 56.144 54.840 -0.023 0.000 0.757 272 L CB -0.650 41.394 42.059 -0.026 0.000 0.899 272 L HN 0.331 nan 8.230 nan 0.000 0.434 273 G N -1.475 107.321 108.800 -0.007 0.000 2.679 273 G HA2 -0.142 3.819 3.960 0.000 0.000 0.212 273 G HA3 -0.142 3.819 3.960 0.000 0.000 0.212 273 G C 1.356 176.245 174.900 -0.019 0.000 1.137 273 G CA 0.163 45.265 45.100 0.004 0.000 0.787 273 G HN 0.282 nan 8.290 nan 0.000 0.534 274 Q N -0.139 119.643 119.800 -0.030 0.000 2.194 274 Q HA 0.218 4.558 4.340 0.000 0.000 0.214 274 Q C 0.092 176.050 176.000 -0.070 0.000 0.838 274 Q CA -0.033 55.738 55.803 -0.054 0.000 0.972 274 Q CB 1.386 30.104 28.738 -0.032 0.000 1.131 274 Q HN 0.277 nan 8.270 nan 0.000 0.498 275 V N 2.252 122.129 119.914 -0.062 0.000 2.461 275 V HA 0.253 4.373 4.120 0.000 0.000 0.275 275 V C 0.527 176.578 176.094 -0.071 0.000 1.047 275 V CA -0.261 62.008 62.300 -0.051 0.000 0.955 275 V CB 0.928 32.732 31.823 -0.032 0.000 0.988 275 V HN 0.084 nan 8.190 nan 0.000 0.471 276 R N 4.968 125.435 120.500 -0.055 0.000 2.457 276 R HA 0.406 4.746 4.340 0.000 0.000 0.284 276 R C -2.557 173.760 176.300 0.028 0.000 1.024 276 R CA -1.772 54.303 56.100 -0.042 0.000 1.025 276 R CB 0.680 30.982 30.300 0.002 0.000 1.063 276 R HN 0.434 nan 8.270 nan 0.000 0.493 277 P HA -0.022 nan 4.420 nan 0.000 0.266 277 P C 0.523 177.868 177.300 0.074 0.000 1.195 277 P CA 0.835 63.988 63.100 0.087 0.000 0.768 277 P CB 0.659 32.441 31.700 0.138 0.000 0.838 278 G N 0.997 109.823 108.800 0.044 0.000 2.217 278 G HA2 -0.239 3.721 3.960 0.000 0.000 0.246 278 G HA3 -0.239 3.721 3.960 0.000 0.000 0.246 278 G C 0.244 175.160 174.900 0.027 0.000 0.990 278 G CA -0.308 44.812 45.100 0.032 0.000 0.627 278 G HN 0.566 nan 8.290 nan 0.000 0.522 279 Q N 0.555 120.373 119.800 0.029 0.000 2.382 279 Q HA 0.528 4.868 4.340 0.000 0.000 0.229 279 Q C -0.106 175.909 176.000 0.024 0.000 1.006 279 Q CA 0.389 56.206 55.803 0.023 0.000 0.916 279 Q CB 0.668 29.416 28.738 0.017 0.000 1.235 279 Q HN 0.237 nan 8.270 nan 0.000 0.512 280 T N 1.044 115.611 114.554 0.022 0.000 2.829 280 T HA 0.408 4.758 4.350 0.000 0.000 0.282 280 T C -0.712 174.009 174.700 0.035 0.000 0.990 280 T CA -0.529 61.587 62.100 0.027 0.000 1.028 280 T CB 0.972 69.843 68.868 0.006 0.000 0.951 280 T HN 0.217 nan 8.240 nan 0.000 0.460 281 V N 4.619 124.574 119.914 0.070 0.000 2.495 281 V HA 0.518 4.639 4.120 0.000 0.000 0.298 281 V C 0.073 176.219 176.094 0.087 0.000 1.031 281 V CA -0.826 61.513 62.300 0.065 0.000 0.871 281 V CB 1.651 33.505 31.823 0.051 0.000 0.988 281 V HN 0.704 nan 8.190 nan 0.000 0.432 282 R N 4.671 125.167 120.500 -0.006 0.000 2.480 282 R HA 0.669 5.009 4.340 0.000 0.000 0.306 282 R C -1.374 174.729 176.300 -0.329 0.000 0.958 282 R CA -0.665 55.363 56.100 -0.120 0.000 0.861 282 R CB 2.014 32.249 30.300 -0.108 0.000 1.171 282 R HN 0.567 nan 8.270 nan 0.000 0.445 283 L N 3.519 124.499 121.223 -0.404 0.000 2.334 283 L HA 0.536 4.876 4.340 0.000 0.000 0.275 283 L C -0.119 176.252 176.870 -0.831 0.000 1.036 283 L CA -0.831 53.714 54.840 -0.492 0.000 0.807 283 L CB 1.347 43.218 42.059 -0.313 0.000 1.231 283 L HN 0.434 nan 8.230 nan 0.000 0.438 284 H N 0.447 119.388 119.070 -0.214 0.000 2.771 284 H HA 0.181 4.737 4.556 0.000 0.000 0.361 284 H C -1.391 173.854 175.328 -0.137 0.000 1.108 284 H CA -0.880 55.041 56.048 -0.211 0.000 1.201 284 H CB 1.173 30.890 29.762 -0.076 0.000 1.681 284 H HN 0.570 nan 8.280 nan 0.000 0.534 285 W N 1.375 122.717 121.300 0.071 0.000 2.322 285 W HA 0.227 4.887 4.660 0.000 0.000 0.328 285 W C 1.275 177.776 176.519 -0.031 0.000 1.395 285 W CA -0.387 56.940 57.345 -0.030 0.000 1.267 285 W CB 0.640 30.077 29.460 -0.038 0.000 1.259 285 W HN 0.767 nan 8.180 nan 0.000 0.560 286 A N 4.097 127.008 122.820 0.151 0.000 1.972 286 A HA -0.081 4.240 4.320 0.000 0.000 0.219 286 A C -0.028 177.658 177.584 0.169 0.000 1.169 286 A CA 1.408 53.501 52.037 0.094 0.000 0.635 286 A CB -0.571 18.448 19.000 0.031 0.000 0.810 286 A HN 0.709 nan 8.150 nan 0.000 0.446 287 Y N -4.629 115.756 120.300 0.141 0.000 2.609 287 Y HA 0.708 5.258 4.550 0.000 0.000 0.336 287 Y C -3.350 172.578 175.900 0.046 0.000 1.129 287 Y CA -3.882 54.265 58.100 0.079 0.000 1.040 287 Y CB -0.193 38.287 38.460 0.033 0.000 1.310 287 Y HN -0.174 nan 8.280 nan 0.000 0.460 288 P HA 0.228 nan 4.420 nan 0.000 0.271 288 P C -0.565 176.726 177.300 -0.015 0.000 1.238 288 P CA -0.302 62.847 63.100 0.083 0.000 0.794 288 P CB 0.550 32.307 31.700 0.095 0.000 0.959 289 R N 0.000 120.392 120.500 -0.180 0.000 2.786 289 R HA 0.000 4.340 4.340 0.000 0.000 0.208 289 R CA 0.000 55.975 56.100 -0.208 0.000 0.921 289 R CB 0.000 30.015 30.300 -0.475 0.000 0.687 289 R HN 0.000 nan 8.270 nan 0.000 0.535