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 3p7m_1_C DATA FIRST_RESID 2 DATA SEQUENCE ARKKITLVGA GNIGGTLAHL ALIKQLGDVV LFDIAQGXPN GKALDLLQTC DATA SEQUENCE PIEGVDFKVR GTNDYKDLEN SDVVIVTAGV PRKPGXSRDD LLGINIKVXQ DATA SEQUENCE TVGEGIKHNC PNAFVICITN PLDIXVNXLQ KFSGVPDNKI VGXAGVLDSA DATA SEQUENCE RFRTFLADEL NVSVQQVQAY VXGGHGDTXV PLTKXSNVAG VSLEQLVKEG DATA SEQUENCE KLKQERLDAI VSRTRSGGGE IVALLKTGSA YYAPAAAGIQ XAESFLKDKK DATA SEQUENCE XILPCAAKVK AGXYGLDEDL FVGVPTEISA NGVRPIEVEI SDKEREQLQV DATA SEQUENCE SINAIKDLNK AAAEILA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.639 177.584 0.092 0.000 1.274 2 A CA 0.000 52.077 52.037 0.066 0.000 0.836 2 A CB 0.000 19.037 19.000 0.062 0.000 0.831 3 R N 1.420 121.994 120.500 0.124 0.000 2.734 3 R HA 0.255 4.595 4.340 0.000 0.000 0.266 3 R C 0.030 176.412 176.300 0.136 0.000 1.044 3 R CA -0.330 55.888 56.100 0.196 0.000 1.128 3 R CB 0.448 30.929 30.300 0.301 0.000 1.010 3 R HN 0.557 nan 8.270 nan 0.000 0.461 4 K N 2.255 122.717 120.400 0.104 0.000 2.380 4 K HA 0.039 4.359 4.320 0.000 0.000 0.267 4 K C -0.062 176.554 176.600 0.026 0.000 0.990 4 K CA 0.238 56.550 56.287 0.043 0.000 0.946 4 K CB 0.563 33.056 32.500 -0.011 0.000 0.937 4 K HN 0.467 nan 8.250 nan 0.000 0.491 5 K N 2.279 122.703 120.400 0.042 0.000 2.507 5 K HA 0.374 4.694 4.320 0.000 0.000 0.251 5 K C -1.163 175.462 176.600 0.041 0.000 0.943 5 K CA -0.421 55.891 56.287 0.042 0.000 0.794 5 K CB 0.887 33.423 32.500 0.061 0.000 1.188 5 K HN 0.453 nan 8.250 nan 0.000 0.428 6 I N 3.432 124.017 120.570 0.025 0.000 2.382 6 I HA 0.226 4.396 4.170 0.000 0.000 0.286 6 I C -0.440 175.698 176.117 0.034 0.000 1.002 6 I CA -0.706 60.612 61.300 0.029 0.000 1.135 6 I CB 2.134 40.145 38.000 0.018 0.000 1.288 6 I HN 0.523 nan 8.210 nan 0.000 0.448 7 T N 7.387 121.961 114.554 0.032 0.000 2.795 7 T HA 0.559 4.909 4.350 0.000 0.000 0.282 7 T C -0.147 174.572 174.700 0.031 0.000 0.980 7 T CA -0.419 61.705 62.100 0.038 0.000 1.012 7 T CB 0.836 69.725 68.868 0.036 0.000 0.936 7 T HN 0.284 nan 8.240 nan 0.000 0.457 8 L N 3.517 124.770 121.223 0.050 0.000 2.276 8 L HA 0.491 4.831 4.340 0.000 0.000 0.286 8 L C -0.339 176.587 176.870 0.093 0.000 1.024 8 L CA -1.031 53.839 54.840 0.050 0.000 0.826 8 L CB 1.294 43.380 42.059 0.046 0.000 1.211 8 L HN 0.336 nan 8.230 nan 0.000 0.422 9 V N 3.102 123.060 119.914 0.075 0.000 2.304 9 V HA 0.714 4.834 4.120 0.000 0.000 0.262 9 V C 0.622 176.802 176.094 0.142 0.000 1.061 9 V CA -0.251 62.127 62.300 0.129 0.000 0.872 9 V CB 0.414 32.241 31.823 0.006 0.000 1.077 9 V HN 0.989 nan 8.190 nan 0.000 0.480 10 G N 3.968 112.876 108.800 0.180 0.000 3.239 10 G HA2 0.354 4.314 3.960 0.000 0.000 0.666 10 G HA3 0.354 4.314 3.960 0.000 0.000 0.666 10 G C -0.283 174.637 174.900 0.033 0.000 1.313 10 G CA -0.247 44.905 45.100 0.086 0.000 1.001 10 G HN 1.193 nan 8.290 nan 0.000 0.573 11 A N 1.526 124.341 122.820 -0.009 0.000 2.631 11 A HA 0.787 5.107 4.320 0.000 0.000 0.294 11 A C 1.448 178.986 177.584 -0.077 0.000 1.156 11 A CA 1.125 53.137 52.037 -0.042 0.000 0.963 11 A CB -0.125 18.840 19.000 -0.059 0.000 1.202 11 A HN 2.092 nan 8.150 nan 0.000 0.523 12 G N -0.080 108.672 108.800 -0.081 0.000 2.479 12 G HA2 0.113 4.073 3.960 0.000 0.000 0.275 12 G HA3 0.113 4.073 3.960 0.000 0.000 0.275 12 G C 0.739 175.517 174.900 -0.204 0.000 1.421 12 G CA -0.034 44.988 45.100 -0.129 0.000 1.059 12 G HN 0.294 nan 8.290 nan 0.000 0.535 13 N N -0.634 117.863 118.700 -0.338 0.000 2.142 13 N HA -0.065 4.675 4.740 0.000 0.000 0.186 13 N C 2.339 177.612 175.510 -0.395 0.000 1.023 13 N CA 0.668 53.348 53.050 -0.616 0.000 0.852 13 N CB -0.170 37.484 38.487 -1.388 0.000 0.998 13 N HN 0.457 nan 8.380 nan 0.000 0.424 14 I N 0.636 121.087 120.570 -0.198 0.000 2.179 14 I HA -0.186 3.984 4.170 0.000 0.000 0.242 14 I C 2.442 178.540 176.117 -0.031 0.000 1.088 14 I CA 1.374 62.654 61.300 -0.033 0.000 1.357 14 I CB -0.763 37.242 38.000 0.009 0.000 1.051 14 I HN 0.142 nan 8.210 nan 0.000 0.409 15 G N 0.556 109.328 108.800 -0.048 0.000 2.418 15 G HA2 -0.193 3.767 3.960 0.000 0.000 0.217 15 G HA3 -0.193 3.767 3.960 0.000 0.000 0.217 15 G C 1.713 176.605 174.900 -0.014 0.000 1.158 15 G CA 0.849 45.938 45.100 -0.018 0.000 0.771 15 G HN 0.502 nan 8.290 nan 0.000 0.545 16 G N 0.185 108.954 108.800 -0.052 0.000 2.422 16 G HA2 -0.142 3.818 3.960 0.000 0.000 0.218 16 G HA3 -0.142 3.818 3.960 0.000 0.000 0.218 16 G C 1.844 176.760 174.900 0.026 0.000 1.146 16 G CA 1.777 46.856 45.100 -0.036 0.000 0.769 16 G HN 0.403 nan 8.290 nan 0.000 0.547 17 T N 1.442 116.013 114.554 0.027 0.000 2.777 17 T HA 0.005 4.355 4.350 0.000 0.000 0.266 17 T C 2.439 177.215 174.700 0.127 0.000 1.040 17 T CA 0.777 62.946 62.100 0.115 0.000 1.141 17 T CB -0.200 68.725 68.868 0.094 0.000 0.868 17 T HN 0.163 nan 8.240 nan 0.000 0.444 18 L N 1.005 122.275 121.223 0.079 0.000 2.013 18 L HA -0.190 4.150 4.340 0.000 0.000 0.212 18 L C 3.070 179.988 176.870 0.080 0.000 1.073 18 L CA 1.503 56.385 54.840 0.070 0.000 0.753 18 L CB -0.744 41.344 42.059 0.047 0.000 0.890 18 L HN 0.262 nan 8.230 nan 0.000 0.432 19 A N -1.262 121.608 122.820 0.083 0.000 1.902 19 A HA -0.273 4.047 4.320 0.000 0.000 0.217 19 A C 2.208 179.882 177.584 0.150 0.000 1.181 19 A CA 1.737 53.828 52.037 0.089 0.000 0.623 19 A CB -0.972 18.067 19.000 0.065 0.000 0.818 19 A HN 0.543 nan 8.150 nan 0.000 0.443 20 H N -0.516 118.582 119.070 0.046 0.000 2.321 20 H HA -0.072 4.485 4.556 0.001 0.000 0.300 20 H C 2.014 177.379 175.328 0.061 0.000 1.087 20 H CA 1.447 57.531 56.048 0.060 0.000 1.319 20 H CB -0.075 29.734 29.762 0.078 0.000 1.379 20 H HN 0.406 nan 8.280 nan 0.000 0.501 21 L N 0.234 121.501 121.223 0.073 0.000 2.042 21 L HA -0.192 4.149 4.340 0.000 0.000 0.210 21 L C 3.046 179.919 176.870 0.005 0.000 1.076 21 L CA 0.968 55.802 54.840 -0.010 0.000 0.749 21 L CB -0.508 41.568 42.059 0.027 0.000 0.893 21 L HN 0.371 nan 8.230 nan 0.000 0.432 22 A N -0.030 122.808 122.820 0.030 0.000 1.940 22 A HA -0.183 4.137 4.320 0.000 0.000 0.219 22 A C 2.237 179.823 177.584 0.004 0.000 1.176 22 A CA 1.526 53.567 52.037 0.006 0.000 0.631 22 A CB -0.643 18.363 19.000 0.008 0.000 0.814 22 A HN 0.377 nan 8.150 nan 0.000 0.446 23 L N -0.970 120.288 121.223 0.058 0.000 2.044 23 L HA -0.117 4.223 4.340 0.000 0.000 0.205 23 L C 2.470 179.394 176.870 0.089 0.000 1.075 23 L CA 1.157 56.059 54.840 0.102 0.000 0.747 23 L CB -0.493 41.662 42.059 0.161 0.000 0.903 23 L HN 0.339 nan 8.230 nan 0.000 0.435 24 I N -0.087 120.502 120.570 0.032 0.000 2.286 24 I HA -0.281 3.889 4.170 0.000 0.000 0.248 24 I C 1.986 178.113 176.117 0.016 0.000 1.115 24 I CA 1.486 62.785 61.300 -0.002 0.000 1.392 24 I CB -0.160 37.778 38.000 -0.103 0.000 1.065 24 I HN 0.162 nan 8.210 nan 0.000 0.418 25 K N 0.646 121.050 120.400 0.007 0.000 2.458 25 K HA 0.096 4.416 4.320 0.000 0.000 0.194 25 K C -0.075 176.536 176.600 0.018 0.000 1.024 25 K CA 0.049 56.341 56.287 0.010 0.000 1.108 25 K CB 0.195 32.693 32.500 -0.004 0.000 0.846 25 K HN 0.251 nan 8.250 nan 0.000 0.518 26 Q N 0.291 120.117 119.800 0.044 0.000 2.451 26 Q HA -0.207 4.134 4.340 0.000 0.000 0.305 26 Q C 0.372 176.255 176.000 -0.195 0.000 1.345 26 Q CA 0.261 56.115 55.803 0.084 0.000 0.854 26 Q CB -1.850 27.041 28.738 0.256 0.000 1.162 26 Q HN 0.441 nan 8.270 nan 0.000 0.440 27 L N -1.419 119.633 121.223 -0.284 0.000 2.446 27 L HA 0.203 4.543 4.340 0.000 0.000 0.219 27 L C 1.215 177.761 176.870 -0.539 0.000 1.116 27 L CA 0.833 55.499 54.840 -0.290 0.000 0.844 27 L CB 0.225 42.205 42.059 -0.131 0.000 0.970 27 L HN 0.514 nan 8.230 nan 0.000 0.457 28 G N -1.195 106.981 108.800 -1.039 0.000 2.369 28 G HA2 -0.030 3.930 3.960 0.000 0.000 0.293 28 G HA3 -0.030 3.930 3.960 0.000 0.000 0.293 28 G C -1.821 172.760 174.900 -0.531 0.000 1.301 28 G CA -0.929 43.535 45.100 -1.060 0.000 0.913 28 G HN -0.172 nan 8.290 nan 0.000 0.540 29 D N -0.655 119.718 120.400 -0.044 0.000 2.382 29 D HA 0.483 5.123 4.640 0.000 0.000 0.240 29 D C 0.196 176.522 176.300 0.042 0.000 1.146 29 D CA 0.343 54.416 54.000 0.123 0.000 0.897 29 D CB 1.720 42.623 40.800 0.171 0.000 1.197 29 D HN 0.364 nan 8.370 nan 0.000 0.432 30 V N 1.602 121.555 119.914 0.065 0.000 2.656 30 V HA 0.354 4.474 4.120 0.000 0.000 0.307 30 V C -0.115 176.013 176.094 0.058 0.000 1.051 30 V CA -0.835 61.495 62.300 0.050 0.000 0.893 30 V CB 2.254 34.106 31.823 0.048 0.000 0.999 30 V HN 0.221 nan 8.190 nan 0.000 0.426 31 V N 5.393 125.341 119.914 0.056 0.000 2.448 31 V HA 0.486 4.606 4.120 0.000 0.000 0.295 31 V C -0.654 175.482 176.094 0.069 0.000 1.025 31 V CA -0.561 61.777 62.300 0.062 0.000 0.859 31 V CB 1.755 33.621 31.823 0.072 0.000 0.988 31 V HN 0.645 nan 8.190 nan 0.000 0.431 32 L N 6.305 127.562 121.223 0.057 0.000 2.313 32 L HA 0.543 4.883 4.340 0.000 0.000 0.273 32 L C -0.785 176.118 176.870 0.054 0.000 1.028 32 L CA -0.069 54.801 54.840 0.051 0.000 0.871 32 L CB 0.660 42.728 42.059 0.015 0.000 1.242 32 L HN 0.559 nan 8.230 nan 0.000 0.434 33 F N 4.693 124.606 119.950 -0.062 0.000 2.385 33 F HA 0.563 5.090 4.527 -0.000 0.000 0.336 33 F C -0.081 175.657 175.800 -0.105 0.000 1.100 33 F CA 0.171 58.104 58.000 -0.110 0.000 1.116 33 F CB 0.708 39.619 39.000 -0.148 0.000 1.166 33 F HN 0.538 nan 8.300 nan 0.000 0.511 34 D N 5.022 124.944 120.400 -0.797 0.000 2.654 34 D HA 0.107 4.747 4.640 0.000 0.000 0.231 34 D C 0.284 176.101 176.300 -0.805 0.000 1.239 34 D CA -0.438 53.249 54.000 -0.522 0.000 0.790 34 D CB 2.184 42.844 40.800 -0.233 0.000 1.480 34 D HN 0.732 nan 8.370 nan 0.000 0.442 35 I N 1.477 121.802 120.570 -0.410 0.000 2.546 35 I HA 0.017 4.187 4.170 0.000 0.000 0.255 35 I C 0.993 176.978 176.117 -0.219 0.000 1.163 35 I CA 0.734 61.865 61.300 -0.281 0.000 1.457 35 I CB 0.007 37.972 38.000 -0.058 0.000 1.092 35 I HN 0.427 nan 8.210 nan 0.000 0.434 36 A N 1.450 124.158 122.820 -0.186 0.000 2.462 36 A HA 0.135 4.455 4.320 0.000 0.000 0.243 36 A C -0.004 177.488 177.584 -0.152 0.000 1.076 36 A CA -0.206 51.748 52.037 -0.138 0.000 0.773 36 A CB 0.153 19.087 19.000 -0.111 0.000 1.010 36 A HN 0.367 nan 8.150 nan 0.000 0.493 37 Q N 0.721 120.453 119.800 -0.114 0.000 2.332 37 Q HA 0.426 4.766 4.340 0.000 0.000 0.263 37 Q C 0.873 176.818 176.000 -0.093 0.000 0.979 37 Q CA 1.377 57.118 55.803 -0.103 0.000 0.885 37 Q CB 0.965 29.657 28.738 -0.076 0.000 1.218 37 Q HN 1.642 nan 8.270 nan 0.000 0.405 41 N N 1.145 119.798 118.700 -0.078 0.000 2.142 41 N HA 0.005 4.745 4.740 0.000 0.000 0.186 41 N C 1.906 177.390 175.510 -0.045 0.000 1.023 41 N CA 1.846 54.862 53.050 -0.056 0.000 0.852 41 N CB -0.649 37.804 38.487 -0.056 0.000 0.998 41 N HN 0.362 nan 8.380 nan 0.000 0.424 42 G N 1.239 110.009 108.800 -0.050 0.000 2.418 42 G HA2 -0.225 3.735 3.960 0.000 0.000 0.217 42 G HA3 -0.225 3.735 3.960 0.000 0.000 0.217 42 G C 1.429 176.304 174.900 -0.043 0.000 1.158 42 G CA 0.653 45.727 45.100 -0.043 0.000 0.771 42 G HN 0.215 nan 8.290 nan 0.000 0.545 43 K N 0.529 120.900 120.400 -0.049 0.000 2.025 43 K HA 0.074 4.394 4.320 0.000 0.000 0.207 43 K C 2.983 179.560 176.600 -0.038 0.000 1.049 43 K CA 0.939 57.195 56.287 -0.050 0.000 0.933 43 K CB -0.244 32.221 32.500 -0.058 0.000 0.714 43 K HN 0.251 nan 8.250 nan 0.000 0.438 44 A N 1.611 124.413 122.820 -0.030 0.000 1.902 44 A HA -0.171 4.149 4.320 0.000 0.000 0.217 44 A C 2.113 179.692 177.584 -0.009 0.000 1.181 44 A CA 1.180 53.209 52.037 -0.013 0.000 0.623 44 A CB -0.543 18.452 19.000 -0.009 0.000 0.818 44 A HN 0.206 nan 8.150 nan 0.000 0.443 45 L N 0.282 121.496 121.223 -0.016 0.000 2.046 45 L HA -0.179 4.161 4.340 0.000 0.000 0.208 45 L C 2.019 178.882 176.870 -0.013 0.000 1.077 45 L CA 2.676 57.509 54.840 -0.011 0.000 0.747 45 L CB -0.668 41.382 42.059 -0.015 0.000 0.896 45 L HN 0.486 nan 8.230 nan 0.000 0.432 46 D N -0.824 119.561 120.400 -0.024 0.000 2.104 46 D HA -0.217 4.423 4.640 0.000 0.000 0.194 46 D C 2.236 178.516 176.300 -0.034 0.000 0.994 46 D CA 1.664 55.645 54.000 -0.031 0.000 0.830 46 D CB -0.147 40.626 40.800 -0.045 0.000 0.959 46 D HN 0.395 nan 8.370 nan 0.000 0.452 47 L N -0.214 120.987 121.223 -0.036 0.000 2.046 47 L HA -0.135 4.205 4.340 0.000 0.000 0.208 47 L C 2.531 179.413 176.870 0.019 0.000 1.077 47 L CA 0.616 55.438 54.840 -0.028 0.000 0.747 47 L CB -0.430 41.623 42.059 -0.010 0.000 0.896 47 L HN 0.161 nan 8.230 nan 0.000 0.432 48 L N -0.276 120.961 121.223 0.023 0.000 2.127 48 L HA -0.243 4.098 4.340 0.000 0.000 0.211 48 L C 2.336 179.225 176.870 0.031 0.000 1.089 48 L CA 1.749 56.611 54.840 0.037 0.000 0.757 48 L CB -0.447 41.629 42.059 0.029 0.000 0.899 48 L HN 0.272 nan 8.230 nan 0.000 0.434 49 Q N -1.344 118.466 119.800 0.017 0.000 2.472 49 Q HA -0.090 4.250 4.340 0.000 0.000 0.208 49 Q C 1.875 177.889 176.000 0.023 0.000 0.958 49 Q CA 1.172 56.985 55.803 0.016 0.000 0.932 49 Q CB -0.178 28.563 28.738 0.005 0.000 1.007 49 Q HN 0.742 nan 8.270 nan 0.000 0.508 50 T N -3.079 111.495 114.554 0.032 0.000 2.951 50 T HA -0.115 4.235 4.350 0.000 0.000 0.268 50 T C 1.976 176.718 174.700 0.069 0.000 1.073 50 T CA 0.792 62.925 62.100 0.056 0.000 1.134 50 T CB -0.498 68.422 68.868 0.086 0.000 0.884 50 T HN 0.315 nan 8.240 nan 0.000 0.479 51 C N 2.354 121.694 119.300 0.066 0.000 2.429 51 C HA 0.070 4.530 4.460 0.000 0.000 0.277 51 C C 0.079 175.097 174.990 0.047 0.000 1.262 51 C CA 0.593 59.651 59.018 0.068 0.000 1.733 51 C CB -1.397 26.384 27.740 0.069 0.000 2.010 51 C HN 0.493 nan 8.230 nan 0.000 0.483 52 P HA -0.046 nan 4.420 nan 0.000 0.218 52 P C 1.413 178.729 177.300 0.027 0.000 1.149 52 P CA 1.327 64.441 63.100 0.024 0.000 0.817 52 P CB -0.183 31.528 31.700 0.018 0.000 0.785 53 I N -0.373 120.218 120.570 0.035 0.000 2.252 53 I HA -0.168 4.002 4.170 0.000 0.000 0.245 53 I C 1.865 178.006 176.117 0.040 0.000 1.102 53 I CA 1.351 62.673 61.300 0.036 0.000 1.385 53 I CB -0.410 37.616 38.000 0.043 0.000 1.064 53 I HN -0.095 nan 8.210 nan 0.000 0.414 54 E N 0.603 120.833 120.200 0.051 0.000 2.489 54 E HA 0.083 4.433 4.350 0.000 0.000 0.193 54 E C 1.439 178.065 176.600 0.043 0.000 1.057 54 E CA 0.685 57.116 56.400 0.052 0.000 0.866 54 E CB 0.095 29.838 29.700 0.072 0.000 0.916 54 E HN 0.494 nan 8.360 nan 0.000 0.500 55 G N 1.313 110.134 108.800 0.035 0.000 2.198 55 G HA2 -0.274 3.686 3.960 0.000 0.000 0.260 55 G HA3 -0.274 3.686 3.960 0.000 0.000 0.260 55 G C 0.267 175.179 174.900 0.021 0.000 1.025 55 G CA 0.481 45.594 45.100 0.022 0.000 0.769 55 G HN 0.181 nan 8.290 nan 0.000 0.507 56 V N 0.162 120.098 119.914 0.037 0.000 2.539 56 V HA 0.458 4.579 4.120 0.000 0.000 0.292 56 V C 0.600 176.694 176.094 -0.001 0.000 1.045 56 V CA -0.226 62.103 62.300 0.048 0.000 0.945 56 V CB 1.789 33.685 31.823 0.121 0.000 0.993 56 V HN 0.250 nan 8.190 nan 0.000 0.464 57 D N 1.953 122.292 120.400 -0.103 0.000 2.433 57 D HA 0.180 4.820 4.640 0.000 0.000 0.211 57 D C 0.095 176.254 176.300 -0.235 0.000 1.114 57 D CA 0.176 54.076 54.000 -0.166 0.000 0.837 57 D CB 0.468 41.141 40.800 -0.212 0.000 0.984 57 D HN 0.343 nan 8.370 nan 0.000 0.505 58 F N 1.832 121.799 119.950 0.030 0.000 2.496 58 F HA 0.133 4.659 4.527 -0.001 0.000 0.344 58 F C 1.312 177.133 175.800 0.034 0.000 1.155 58 F CA 0.051 58.071 58.000 0.033 0.000 1.302 58 F CB 0.631 39.654 39.000 0.038 0.000 1.159 58 F HN -0.466 nan 8.300 nan 0.000 0.595 59 K N 1.153 121.697 120.400 0.241 0.000 2.221 59 K HA 0.732 5.052 4.320 0.000 0.000 0.243 59 K C -1.178 175.498 176.600 0.128 0.000 0.968 59 K CA -0.917 55.453 56.287 0.139 0.000 0.846 59 K CB 2.312 34.870 32.500 0.097 0.000 1.141 59 K HN 0.408 nan 8.250 nan 0.000 0.434 60 V N 0.145 120.111 119.914 0.087 0.000 2.686 60 V HA 0.830 4.950 4.120 0.000 0.000 0.306 60 V C -1.156 174.966 176.094 0.046 0.000 1.065 60 V CA -0.390 61.950 62.300 0.068 0.000 0.894 60 V CB 1.639 33.500 31.823 0.064 0.000 1.004 60 V HN 0.887 nan 8.190 nan 0.000 0.424 61 R N 3.400 123.924 120.500 0.040 0.000 2.837 61 R HA 0.934 5.274 4.340 0.000 0.000 0.271 61 R C 0.031 176.338 176.300 0.012 0.000 0.993 61 R CA -0.293 55.821 56.100 0.023 0.000 0.931 61 R CB 1.702 32.018 30.300 0.027 0.000 1.206 61 R HN 1.770 nan 8.270 nan 0.000 0.474 62 G N -0.205 108.589 108.800 -0.010 0.000 2.410 62 G HA2 0.599 4.559 3.960 0.000 0.000 0.330 62 G HA3 0.599 4.559 3.960 0.000 0.000 0.330 62 G C -0.500 174.367 174.900 -0.055 0.000 1.142 62 G CA 0.089 45.167 45.100 -0.037 0.000 0.902 62 G HN 0.842 nan 8.290 nan 0.000 0.491 63 T N -1.148 113.342 114.554 -0.105 0.000 2.886 63 T HA 0.316 4.666 4.350 0.000 0.000 0.330 63 T C -0.046 174.422 174.700 -0.386 0.000 1.488 63 T CA -0.684 61.332 62.100 -0.140 0.000 1.054 63 T CB 1.166 70.024 68.868 -0.017 0.000 1.348 63 T HN 0.479 nan 8.240 nan 0.000 0.489 64 N N 1.133 119.611 118.700 -0.370 0.000 2.205 64 N HA 0.188 4.928 4.740 0.000 0.000 0.201 64 N C -0.978 174.345 175.510 -0.312 0.000 1.128 64 N CA -0.315 52.392 53.050 -0.572 0.000 0.867 64 N CB 0.607 38.902 38.487 -0.321 0.000 0.996 64 N HN 0.393 nan 8.380 nan 0.000 0.503 65 D N -0.410 119.960 120.400 -0.051 0.000 2.425 65 D HA 0.103 4.743 4.640 0.000 0.000 0.240 65 D C 0.274 176.671 176.300 0.162 0.000 1.080 65 D CA -0.701 53.349 54.000 0.083 0.000 0.836 65 D CB 0.689 41.516 40.800 0.046 0.000 1.125 65 D HN -0.011 nan 8.370 nan 0.000 0.525 66 Y N 2.616 123.069 120.300 0.255 0.000 2.365 66 Y HA -0.166 4.384 4.550 -0.000 0.000 0.287 66 Y C 2.154 178.079 175.900 0.043 0.000 1.162 66 Y CA 1.114 59.244 58.100 0.050 0.000 1.260 66 Y CB -0.067 38.371 38.460 -0.036 0.000 0.976 66 Y HN 0.410 nan 8.280 nan 0.000 0.548 67 K N -0.171 120.340 120.400 0.185 0.000 2.152 67 K HA -0.179 4.141 4.320 0.000 0.000 0.206 67 K C 1.207 177.868 176.600 0.102 0.000 1.048 67 K CA 1.518 57.879 56.287 0.123 0.000 0.933 67 K CB -0.157 32.397 32.500 0.089 0.000 0.721 67 K HN 0.285 nan 8.250 nan 0.000 0.447 68 D N 0.602 121.064 120.400 0.103 0.000 2.392 68 D HA -0.080 4.560 4.640 0.000 0.000 0.228 68 D C 1.215 177.567 176.300 0.087 0.000 1.003 68 D CA 0.612 54.665 54.000 0.088 0.000 0.917 68 D CB 0.117 40.968 40.800 0.085 0.000 0.890 68 D HN 0.056 nan 8.370 nan 0.000 0.532 69 L N 1.143 122.423 121.223 0.095 0.000 2.551 69 L HA -0.042 4.298 4.340 0.000 0.000 0.228 69 L C 0.980 177.888 176.870 0.064 0.000 1.153 69 L CA 0.480 55.364 54.840 0.074 0.000 0.851 69 L CB -0.705 41.400 42.059 0.076 0.000 0.959 69 L HN 0.105 nan 8.230 nan 0.000 0.451 70 E N -0.195 120.047 120.200 0.069 0.000 2.465 70 E HA -0.125 4.225 4.350 0.000 0.000 0.260 70 E C -0.051 176.582 176.600 0.055 0.000 0.980 70 E CA 0.439 56.874 56.400 0.060 0.000 0.927 70 E CB -0.312 29.423 29.700 0.060 0.000 0.934 70 E HN 0.363 nan 8.360 nan 0.000 0.459 71 N N 0.920 119.651 118.700 0.052 0.000 2.782 71 N HA -0.177 4.563 4.740 0.000 0.000 0.251 71 N C -1.093 174.454 175.510 0.060 0.000 1.101 71 N CA 0.745 53.828 53.050 0.055 0.000 0.764 71 N CB -1.009 37.511 38.487 0.056 0.000 1.122 71 N HN 0.439 nan 8.380 nan 0.000 0.561 72 S N 0.637 116.369 115.700 0.054 0.000 2.533 72 S HA 0.026 4.496 4.470 0.000 0.000 0.282 72 S C 0.991 175.632 174.600 0.067 0.000 1.304 72 S CA -0.511 57.721 58.200 0.054 0.000 1.063 72 S CB 0.851 64.073 63.200 0.037 0.000 0.881 72 S HN 0.122 nan 8.310 nan 0.000 0.493 73 D N 1.482 121.937 120.400 0.092 0.000 2.162 73 D HA 0.001 4.641 4.640 0.000 0.000 0.203 73 D C 0.307 176.671 176.300 0.105 0.000 0.967 73 D CA 1.147 55.238 54.000 0.151 0.000 0.840 73 D CB 0.288 41.212 40.800 0.207 0.000 0.972 73 D HN 0.249 nan 8.370 nan 0.000 0.482 74 V N 1.055 121.010 119.914 0.068 0.000 2.789 74 V HA 0.351 4.471 4.120 0.000 0.000 0.311 74 V C -0.268 175.817 176.094 -0.014 0.000 1.073 74 V CA -0.783 61.524 62.300 0.012 0.000 0.921 74 V CB 2.927 34.798 31.823 0.081 0.000 1.009 74 V HN -0.238 nan 8.190 nan 0.000 0.426 75 V N 5.208 125.079 119.914 -0.072 0.000 2.531 75 V HA 0.544 4.664 4.120 0.000 0.000 0.301 75 V C -0.530 175.503 176.094 -0.102 0.000 1.034 75 V CA -0.374 61.886 62.300 -0.067 0.000 0.865 75 V CB 1.864 33.642 31.823 -0.075 0.000 0.995 75 V HN 0.684 nan 8.190 nan 0.000 0.424 76 I N 4.970 125.506 120.570 -0.058 0.000 2.355 76 I HA 0.462 4.632 4.170 0.000 0.000 0.288 76 I C -0.591 175.504 176.117 -0.036 0.000 0.999 76 I CA -0.842 60.424 61.300 -0.057 0.000 1.163 76 I CB 1.916 39.903 38.000 -0.021 0.000 1.316 76 I HN 0.263 nan 8.210 nan 0.000 0.454 77 V N 5.192 125.076 119.914 -0.051 0.000 2.350 77 V HA 0.231 4.351 4.120 0.000 0.000 0.276 77 V C 0.972 177.056 176.094 -0.016 0.000 1.028 77 V CA -0.215 62.067 62.300 -0.029 0.000 0.860 77 V CB 1.150 32.944 31.823 -0.047 0.000 0.990 77 V HN 0.924 nan 8.190 nan 0.000 0.453 78 T N 0.769 115.327 114.554 0.007 0.000 3.040 78 T HA 0.414 4.764 4.350 0.000 0.000 0.266 78 T C 0.696 175.405 174.700 0.016 0.000 1.005 78 T CA 0.432 62.537 62.100 0.008 0.000 0.906 78 T CB 0.484 69.356 68.868 0.007 0.000 1.082 78 T HN 0.734 nan 8.240 nan 0.000 0.531 79 A N 0.620 123.460 122.820 0.033 0.000 2.425 79 A HA 0.732 5.052 4.320 0.000 0.000 0.242 79 A C 0.924 178.524 177.584 0.027 0.000 1.077 79 A CA 0.368 52.432 52.037 0.046 0.000 0.781 79 A CB -0.501 18.555 19.000 0.094 0.000 1.020 79 A HN 1.461 nan 8.150 nan 0.000 0.494 80 G N -1.205 107.609 108.800 0.023 0.000 2.347 80 G HA2 0.459 4.419 3.960 0.000 0.000 0.321 80 G HA3 0.459 4.419 3.960 0.000 0.000 0.321 80 G C -1.288 173.616 174.900 0.006 0.000 1.412 80 G CA -0.295 44.813 45.100 0.012 0.000 0.990 80 G HN 1.388 nan 8.290 nan 0.000 0.637 81 V N 1.958 121.874 119.914 0.004 0.000 2.427 81 V HA 0.615 4.735 4.120 0.000 0.000 0.286 81 V C -1.622 174.473 176.094 0.002 0.000 1.034 81 V CA -1.339 60.961 62.300 0.001 0.000 0.893 81 V CB 1.499 33.322 31.823 -0.000 0.000 0.982 81 V HN 0.705 nan 8.190 nan 0.000 0.452 82 P HA 0.142 nan 4.420 nan 0.000 0.271 82 P C -0.015 177.288 177.300 0.005 0.000 1.216 82 P CA -0.303 62.800 63.100 0.005 0.000 0.776 82 P CB 0.585 32.288 31.700 0.005 0.000 0.881 83 R N 1.247 121.752 120.500 0.008 0.000 2.698 83 R HA 0.442 4.782 4.340 0.000 0.000 0.266 83 R C 0.248 176.551 176.300 0.006 0.000 1.026 83 R CA 0.840 56.945 56.100 0.007 0.000 1.102 83 R CB -1.260 29.046 30.300 0.010 0.000 0.978 83 R HN 0.886 nan 8.270 nan 0.000 0.436 84 K N 3.164 123.567 120.400 0.005 0.000 2.495 84 K HA 0.707 5.027 4.320 0.000 0.000 0.268 84 K C -2.591 174.011 176.600 0.003 0.000 1.008 84 K CA -0.843 55.446 56.287 0.004 0.000 0.882 84 K CB 0.621 33.122 32.500 0.002 0.000 1.443 84 K HN 0.779 nan 8.250 nan 0.000 0.447 85 P HA 0.505 nan 4.420 nan 0.000 0.278 85 P C 0.135 177.436 177.300 0.002 0.000 1.238 85 P CA -0.114 62.988 63.100 0.002 0.000 0.794 85 P CB 1.273 32.974 31.700 0.002 0.000 0.955 89 R N 0.542 121.046 120.500 0.006 0.000 2.096 89 R HA -0.106 4.234 4.340 0.000 0.000 0.235 89 R C 0.784 177.088 176.300 0.007 0.000 1.127 89 R CA 2.424 58.528 56.100 0.007 0.000 0.968 89 R CB -0.775 29.530 30.300 0.008 0.000 0.861 89 R HN 0.790 nan 8.270 nan 0.000 0.440 90 D N 0.428 120.832 120.400 0.007 0.000 2.149 90 D HA -0.158 4.482 4.640 0.000 0.000 0.198 90 D C 1.398 177.701 176.300 0.006 0.000 0.990 90 D CA 1.418 55.422 54.000 0.007 0.000 0.839 90 D CB -0.308 40.496 40.800 0.006 0.000 0.948 90 D HN 0.259 nan 8.370 nan 0.000 0.460 91 D N -0.429 119.974 120.400 0.004 0.000 2.097 91 D HA -0.091 4.549 4.640 0.000 0.000 0.197 91 D C 1.932 178.234 176.300 0.003 0.000 0.984 91 D CA 0.290 54.292 54.000 0.003 0.000 0.826 91 D CB -0.312 40.489 40.800 0.002 0.000 0.973 91 D HN 0.052 nan 8.370 nan 0.000 0.460 92 L N 0.494 121.720 121.223 0.004 0.000 2.013 92 L HA -0.162 4.178 4.340 0.000 0.000 0.212 92 L C 2.127 179.000 176.870 0.005 0.000 1.073 92 L CA 1.489 56.331 54.840 0.004 0.000 0.753 92 L CB -0.500 41.562 42.059 0.006 0.000 0.890 92 L HN 0.099 nan 8.230 nan 0.000 0.432 93 L N -1.016 120.211 121.223 0.007 0.000 1.989 93 L HA -0.191 4.149 4.340 0.000 0.000 0.211 93 L C 2.559 179.435 176.870 0.010 0.000 1.071 93 L CA 1.565 56.411 54.840 0.010 0.000 0.749 93 L CB -1.551 40.515 42.059 0.012 0.000 0.890 93 L HN 0.483 nan 8.230 nan 0.000 0.431 94 G N 0.265 109.069 108.800 0.007 0.000 2.476 94 G HA2 -0.277 3.683 3.960 0.000 0.000 0.218 94 G HA3 -0.277 3.683 3.960 0.000 0.000 0.218 94 G C 1.545 176.442 174.900 -0.005 0.000 1.164 94 G CA 1.111 46.212 45.100 0.003 0.000 0.768 94 G HN 0.311 nan 8.290 nan 0.000 0.560 95 I N 0.690 121.257 120.570 -0.004 0.000 2.163 95 I HA -0.124 4.046 4.170 0.000 0.000 0.240 95 I C 2.426 178.536 176.117 -0.011 0.000 1.081 95 I CA 0.967 62.262 61.300 -0.008 0.000 1.353 95 I CB -0.219 37.778 38.000 -0.004 0.000 1.054 95 I HN 0.078 nan 8.210 nan 0.000 0.407 96 N N 0.875 119.572 118.700 -0.004 0.000 2.354 96 N HA -0.014 4.726 4.740 0.000 0.000 0.179 96 N C 1.926 177.433 175.510 -0.005 0.000 1.021 96 N CA 0.980 54.028 53.050 -0.003 0.000 0.887 96 N CB -0.098 38.389 38.487 0.001 0.000 0.974 96 N HN 0.329 nan 8.380 nan 0.000 0.437 97 I N 1.583 122.155 120.570 0.004 0.000 2.151 97 I HA -0.285 3.885 4.170 0.000 0.000 0.243 97 I C 2.237 178.306 176.117 -0.079 0.000 1.080 97 I CA 1.268 62.579 61.300 0.019 0.000 1.339 97 I CB -0.046 37.984 38.000 0.051 0.000 1.039 97 I HN 0.043 nan 8.210 nan 0.000 0.409 98 K N 0.391 120.737 120.400 -0.091 0.000 2.097 98 K HA -0.051 4.269 4.320 0.000 0.000 0.206 98 K C 1.057 177.581 176.600 -0.126 0.000 1.049 98 K CA 0.743 56.945 56.287 -0.141 0.000 0.933 98 K CB -0.307 32.141 32.500 -0.086 0.000 0.717 98 K HN 0.159 nan 8.250 nan 0.000 0.442 102 T N 1.059 115.471 114.554 -0.237 0.000 2.746 102 T HA -0.087 4.263 4.350 0.000 0.000 0.267 102 T C 1.805 176.308 174.700 -0.328 0.000 1.039 102 T CA 1.721 63.707 62.100 -0.190 0.000 1.142 102 T CB -0.113 68.736 68.868 -0.032 0.000 0.866 102 T HN 0.029 nan 8.240 nan 0.000 0.444 103 V N 1.460 121.250 119.914 -0.207 0.000 2.358 103 V HA -0.055 4.065 4.120 0.000 0.000 0.246 103 V C 2.901 178.838 176.094 -0.263 0.000 1.047 103 V CA 1.858 64.011 62.300 -0.246 0.000 1.035 103 V CB -1.424 30.363 31.823 -0.060 0.000 0.658 103 V HN 0.588 nan 8.190 nan 0.000 0.452 104 G N -0.146 108.574 108.800 -0.133 0.000 2.476 104 G HA2 -0.253 3.707 3.960 0.000 0.000 0.218 104 G HA3 -0.253 3.707 3.960 0.000 0.000 0.218 104 G C 1.470 176.313 174.900 -0.094 0.000 1.164 104 G CA 0.862 45.934 45.100 -0.047 0.000 0.768 104 G HN 0.491 nan 8.290 nan 0.000 0.560 105 E N 0.674 120.802 120.200 -0.120 0.000 2.150 105 E HA -0.060 4.290 4.350 0.000 0.000 0.193 105 E C 2.774 179.345 176.600 -0.048 0.000 0.985 105 E CA 0.899 57.287 56.400 -0.020 0.000 0.814 105 E CB -0.731 28.965 29.700 -0.007 0.000 0.752 105 E HN 0.379 nan 8.360 nan 0.000 0.466 106 G N 1.503 110.019 108.800 -0.474 0.000 2.446 106 G HA2 -0.230 3.730 3.960 0.000 0.000 0.217 106 G HA3 -0.230 3.730 3.960 0.000 0.000 0.217 106 G C 1.769 176.536 174.900 -0.221 0.000 1.168 106 G CA 0.644 45.347 45.100 -0.662 0.000 0.771 106 G HN 0.180 nan 8.290 nan 0.000 0.551 107 I N 0.314 120.765 120.570 -0.198 0.000 2.142 107 I HA -0.150 4.020 4.170 0.000 0.000 0.240 107 I C 2.733 178.800 176.117 -0.083 0.000 1.078 107 I CA 1.462 62.701 61.300 -0.102 0.000 1.343 107 I CB -0.218 37.721 38.000 -0.102 0.000 1.046 107 I HN 0.114 nan 8.210 nan 0.000 0.405 108 K N 0.310 120.638 120.400 -0.121 0.000 2.113 108 K HA -0.245 4.075 4.320 0.000 0.000 0.208 108 K C 1.897 178.343 176.600 -0.256 0.000 1.047 108 K CA 1.919 58.087 56.287 -0.198 0.000 0.928 108 K CB -0.119 32.206 32.500 -0.292 0.000 0.716 108 K HN 0.456 nan 8.250 nan 0.000 0.446 109 H N -1.142 117.893 119.070 -0.058 0.000 2.562 109 H HA 0.146 4.702 4.556 0.000 0.000 0.267 109 H C 1.320 176.641 175.328 -0.012 0.000 0.959 109 H CA 0.689 56.717 56.048 -0.033 0.000 1.204 109 H CB 0.481 30.219 29.762 -0.040 0.000 1.430 109 H HN 0.256 nan 8.280 nan 0.000 0.545 110 N N -0.491 118.257 118.700 0.080 0.000 2.419 110 N HA 0.070 4.811 4.740 0.000 0.000 0.216 110 N C -0.097 175.439 175.510 0.043 0.000 1.118 110 N CA 0.847 53.941 53.050 0.073 0.000 0.850 110 N CB 1.450 39.995 38.487 0.096 0.000 1.292 110 N HN 0.268 nan 8.380 nan 0.000 0.467 111 C N 0.764 120.075 119.300 0.018 0.000 3.482 111 C HA 0.425 4.885 4.460 0.000 0.000 0.208 111 C C -1.950 173.037 174.990 -0.005 0.000 1.306 111 C CA -1.421 57.606 59.018 0.015 0.000 1.254 111 C CB 0.710 28.463 27.740 0.021 0.000 1.832 111 C HN 0.053 nan 8.230 nan 0.000 0.554 112 P HA -0.087 nan 4.420 nan 0.000 0.225 112 P C 0.603 177.900 177.300 -0.006 0.000 1.148 112 P CA 1.423 64.506 63.100 -0.028 0.000 0.779 112 P CB 0.064 31.740 31.700 -0.041 0.000 0.780 113 N N -0.619 118.090 118.700 0.016 0.000 2.268 113 N HA 0.227 4.967 4.740 0.000 0.000 0.204 113 N C 0.399 175.942 175.510 0.056 0.000 1.124 113 N CA -0.284 52.791 53.050 0.042 0.000 0.838 113 N CB 0.046 38.566 38.487 0.055 0.000 0.994 113 N HN 0.095 nan 8.380 nan 0.000 0.489 114 A N 0.453 123.286 122.820 0.023 0.000 2.406 114 A HA 0.227 4.547 4.320 0.000 0.000 0.243 114 A C -0.449 177.114 177.584 -0.035 0.000 1.082 114 A CA -0.194 51.844 52.037 0.001 0.000 0.786 114 A CB 0.018 19.002 19.000 -0.028 0.000 1.029 114 A HN 0.305 nan 8.150 nan 0.000 0.495 115 F N 2.504 122.243 119.950 -0.351 0.000 2.411 115 F HA 0.506 5.033 4.527 0.000 0.000 0.355 115 F C -0.333 175.270 175.800 -0.328 0.000 1.117 115 F CA -0.519 57.161 58.000 -0.533 0.000 1.139 115 F CB 0.965 39.118 39.000 -1.412 0.000 1.120 115 F HN 0.242 nan 8.300 nan 0.000 0.493 116 V N 8.251 127.723 119.914 -0.737 0.000 2.384 116 V HA 0.384 4.504 4.120 0.000 0.000 0.287 116 V C 0.029 175.718 176.094 -0.674 0.000 1.020 116 V CA -0.738 61.243 62.300 -0.532 0.000 0.850 116 V CB 1.323 32.969 31.823 -0.294 0.000 0.987 116 V HN 0.586 nan 8.190 nan 0.000 0.436 117 I N 4.432 124.714 120.570 -0.479 0.000 2.362 117 I HA 0.392 4.562 4.170 0.000 0.000 0.289 117 I C -0.121 175.881 176.117 -0.193 0.000 0.994 117 I CA -0.208 60.891 61.300 -0.335 0.000 1.158 117 I CB 1.543 39.413 38.000 -0.217 0.000 1.315 117 I HN 0.632 nan 8.210 nan 0.000 0.451 118 C N 7.335 126.537 119.300 -0.163 0.000 2.319 118 C HA 0.553 5.013 4.460 0.000 0.000 0.335 118 C C 1.146 176.090 174.990 -0.076 0.000 1.274 118 C CA -0.259 58.687 59.018 -0.121 0.000 1.806 118 C CB -0.107 27.543 27.740 -0.151 0.000 2.329 118 C HN 0.867 nan 8.230 nan 0.000 0.524 119 I N 3.026 123.569 120.570 -0.046 0.000 4.456 119 I HA 0.055 4.225 4.170 0.000 0.000 0.329 119 I C 1.048 177.162 176.117 -0.005 0.000 1.313 119 I CA 0.251 61.543 61.300 -0.013 0.000 1.205 119 I CB -0.012 37.990 38.000 0.004 0.000 1.179 119 I HN 0.615 nan 8.210 nan 0.000 0.419 120 T N 3.108 117.651 114.554 -0.018 0.000 2.933 120 T HA 0.011 4.361 4.350 0.000 0.000 0.306 120 T C 0.327 175.022 174.700 -0.008 0.000 1.045 120 T CA 0.457 62.550 62.100 -0.010 0.000 1.143 120 T CB 0.189 69.047 68.868 -0.017 0.000 1.003 120 T HN 0.135 nan 8.240 nan 0.000 0.540 121 N N 3.029 121.733 118.700 0.007 0.000 2.489 121 N HA 0.339 5.080 4.740 0.000 0.000 0.284 121 N C -2.602 172.911 175.510 0.005 0.000 1.158 121 N CA -1.691 51.368 53.050 0.014 0.000 0.965 121 N CB 1.283 39.791 38.487 0.035 0.000 1.195 121 N HN 0.287 nan 8.380 nan 0.000 0.506 122 P HA 0.053 nan 4.420 nan 0.000 0.276 122 P C 1.241 178.531 177.300 -0.017 0.000 1.253 122 P CA -0.345 62.759 63.100 0.007 0.000 0.766 122 P CB 0.753 32.457 31.700 0.006 0.000 0.845 123 L N 2.887 124.100 121.223 -0.016 0.000 2.042 123 L HA -0.196 4.144 4.340 0.000 0.000 0.210 123 L C 0.972 177.793 176.870 -0.082 0.000 1.076 123 L CA 2.201 57.009 54.840 -0.054 0.000 0.749 123 L CB -0.805 41.223 42.059 -0.052 0.000 0.893 123 L HN 0.316 nan 8.230 nan 0.000 0.432 124 D N 0.056 120.418 120.400 -0.062 0.000 2.172 124 D HA -0.164 4.476 4.640 0.000 0.000 0.196 124 D C 1.089 177.353 176.300 -0.059 0.000 0.999 124 D CA 1.093 55.062 54.000 -0.052 0.000 0.856 124 D CB 0.047 40.830 40.800 -0.029 0.000 0.934 124 D HN 0.291 nan 8.370 nan 0.000 0.453 131 Q N 0.603 120.328 119.800 -0.125 0.000 2.016 131 Q HA -0.242 4.098 4.340 0.000 0.000 0.200 131 Q C 1.974 177.910 176.000 -0.107 0.000 0.978 131 Q CA 2.371 58.134 55.803 -0.067 0.000 0.833 131 Q CB -0.063 28.705 28.738 0.050 0.000 0.895 131 Q HN 0.481 nan 8.270 nan 0.000 0.427 132 K N -0.572 119.698 120.400 -0.217 0.000 2.044 132 K HA -0.190 4.130 4.320 0.000 0.000 0.210 132 K C 1.611 177.951 176.600 -0.433 0.000 1.049 132 K CA 1.887 57.938 56.287 -0.394 0.000 0.927 132 K CB -0.173 31.933 32.500 -0.657 0.000 0.713 132 K HN 0.221 nan 8.250 nan 0.000 0.443 133 F N 0.367 120.285 119.950 -0.054 0.000 2.473 133 F HA 0.001 4.528 4.527 -0.000 0.000 0.294 133 F C 2.632 178.381 175.800 -0.085 0.000 1.103 133 F CA 0.870 58.832 58.000 -0.064 0.000 1.442 133 F CB -0.319 38.640 39.000 -0.068 0.000 1.097 133 F HN 0.141 nan 8.300 nan 0.000 0.547 134 S N -0.436 115.293 115.700 0.047 0.000 2.414 134 S HA 0.178 4.649 4.470 0.000 0.000 0.227 134 S C 2.037 176.605 174.600 -0.053 0.000 1.022 134 S CA 0.741 58.925 58.200 -0.027 0.000 0.958 134 S CB -0.644 62.526 63.200 -0.050 0.000 0.797 134 S HN 0.543 nan 8.310 nan 0.000 0.493 135 G N 1.017 109.786 108.800 -0.051 0.000 2.148 135 G HA2 -0.254 3.706 3.960 0.000 0.000 0.254 135 G HA3 -0.254 3.706 3.960 0.000 0.000 0.254 135 G C 0.211 175.089 174.900 -0.037 0.000 0.981 135 G CA 0.308 45.377 45.100 -0.052 0.000 0.670 135 G HN 1.645 nan 8.290 nan 0.000 0.528 136 V N -1.419 118.477 119.914 -0.031 0.000 2.811 136 V HA 0.697 4.817 4.120 0.000 0.000 0.302 136 V C -0.966 175.133 176.094 0.009 0.000 1.063 136 V CA -1.684 60.608 62.300 -0.014 0.000 1.088 136 V CB 0.981 32.790 31.823 -0.024 0.000 0.982 136 V HN 0.196 nan 8.190 nan 0.000 0.485 137 P HA 0.198 nan 4.420 nan 0.000 0.272 137 P C 0.002 177.329 177.300 0.045 0.000 1.230 137 P CA -0.070 63.046 63.100 0.027 0.000 0.788 137 P CB 0.681 32.400 31.700 0.031 0.000 0.949 138 D N 0.941 121.357 120.400 0.028 0.000 2.149 138 D HA -0.209 4.431 4.640 0.000 0.000 0.194 138 D C 1.544 177.881 176.300 0.061 0.000 1.001 138 D CA 1.551 55.561 54.000 0.017 0.000 0.849 138 D CB -0.653 40.119 40.800 -0.046 0.000 0.939 138 D HN 0.551 nan 8.370 nan 0.000 0.449 139 N N 0.247 118.993 118.700 0.075 0.000 2.550 139 N HA -0.131 4.609 4.740 0.000 0.000 0.186 139 N C 0.730 176.370 175.510 0.217 0.000 1.110 139 N CA 0.626 53.752 53.050 0.126 0.000 0.912 139 N CB 0.168 38.717 38.487 0.103 0.000 0.968 139 N HN 0.056 nan 8.380 nan 0.000 0.448 140 K N 0.288 120.793 120.400 0.174 0.000 2.414 140 K HA 0.321 4.641 4.320 0.000 0.000 0.204 140 K C -0.216 176.368 176.600 -0.025 0.000 1.026 140 K CA -0.321 56.087 56.287 0.202 0.000 1.108 140 K CB 0.907 33.486 32.500 0.131 0.000 0.855 140 K HN 0.255 nan 8.250 nan 0.000 0.517 141 I N -0.296 120.272 120.570 -0.004 0.000 2.647 141 I HA 0.410 4.580 4.170 0.000 0.000 0.295 141 I C -1.578 174.542 176.117 0.006 0.000 1.078 141 I CA -1.006 60.237 61.300 -0.095 0.000 1.048 141 I CB 2.211 40.213 38.000 0.003 0.000 1.239 141 I HN -0.247 nan 8.210 nan 0.000 0.421 142 V N 6.003 125.847 119.914 -0.118 0.000 3.077 142 V HA 0.838 4.958 4.120 0.000 0.000 0.299 142 V C -0.399 175.645 176.094 -0.083 0.000 1.276 142 V CA 0.120 62.410 62.300 -0.018 0.000 0.993 142 V CB 1.974 33.810 31.823 0.023 0.000 1.076 142 V HN 0.889 nan 8.190 nan 0.000 0.434 146 G N 0.381 109.194 108.800 0.021 0.000 2.469 146 G HA2 -0.059 3.901 3.960 0.000 0.000 0.220 146 G HA3 -0.059 3.901 3.960 0.000 0.000 0.220 146 G C 1.429 176.383 174.900 0.090 0.000 1.136 146 G CA 1.987 47.126 45.100 0.066 0.000 0.759 146 G HN 0.732 nan 8.290 nan 0.000 0.562 147 V N 0.514 120.474 119.914 0.077 0.000 2.427 147 V HA -0.119 4.001 4.120 0.000 0.000 0.248 147 V C 2.656 178.784 176.094 0.058 0.000 1.051 147 V CA 1.560 63.895 62.300 0.060 0.000 1.048 147 V CB -0.327 31.529 31.823 0.055 0.000 0.666 147 V HN 0.375 nan 8.190 nan 0.000 0.456 148 L N 0.424 121.700 121.223 0.088 0.000 2.017 148 L HA -0.164 4.176 4.340 0.000 0.000 0.208 148 L C 2.123 179.027 176.870 0.057 0.000 1.073 148 L CA 2.098 56.979 54.840 0.070 0.000 0.745 148 L CB -0.909 41.206 42.059 0.093 0.000 0.894 148 L HN 0.293 nan 8.230 nan 0.000 0.432 149 D N -1.039 119.434 120.400 0.121 0.000 2.117 149 D HA -0.200 4.440 4.640 0.000 0.000 0.197 149 D C 2.340 178.711 176.300 0.119 0.000 0.987 149 D CA 1.496 55.566 54.000 0.117 0.000 0.829 149 D CB -0.280 40.629 40.800 0.182 0.000 0.961 149 D HN 0.446 nan 8.370 nan 0.000 0.460 150 S N 0.347 116.108 115.700 0.103 0.000 2.359 150 S HA -0.214 4.256 4.470 0.000 0.000 0.223 150 S C 2.097 176.698 174.600 0.001 0.000 1.039 150 S CA 1.949 60.183 58.200 0.057 0.000 1.042 150 S CB -0.281 62.909 63.200 -0.016 0.000 0.915 150 S HN 0.258 nan 8.310 nan 0.000 0.439 151 A N 1.836 124.640 122.820 -0.027 0.000 1.908 151 A HA -0.118 4.202 4.320 0.000 0.000 0.218 151 A C 2.298 179.790 177.584 -0.154 0.000 1.181 151 A CA 1.542 53.533 52.037 -0.077 0.000 0.627 151 A CB -0.654 18.310 19.000 -0.059 0.000 0.818 151 A HN 0.647 nan 8.150 nan 0.000 0.445 152 R N -2.040 118.354 120.500 -0.177 0.000 2.066 152 R HA -0.087 4.253 4.340 0.000 0.000 0.232 152 R C 2.031 178.014 176.300 -0.529 0.000 1.131 152 R CA 1.416 57.248 56.100 -0.446 0.000 0.955 152 R CB -0.598 29.520 30.300 -0.303 0.000 0.851 152 R HN 0.527 nan 8.270 nan 0.000 0.432 153 F N 2.219 122.009 119.950 -0.266 0.000 2.095 153 F HA -0.163 4.365 4.527 0.002 0.000 0.298 153 F C 2.237 177.973 175.800 -0.106 0.000 1.104 153 F CA 1.463 59.419 58.000 -0.073 0.000 1.232 153 F CB -0.344 38.650 39.000 -0.010 0.000 0.987 153 F HN -0.113 nan 8.300 nan 0.000 0.475 154 R N -0.866 119.637 120.500 0.004 0.000 2.081 154 R HA -0.136 4.204 4.340 0.000 0.000 0.235 154 R C 2.089 178.343 176.300 -0.076 0.000 1.131 154 R CA 1.958 58.005 56.100 -0.088 0.000 0.960 154 R CB -0.906 29.319 30.300 -0.125 0.000 0.856 154 R HN 0.238 nan 8.270 nan 0.000 0.436 155 T N 1.055 115.501 114.554 -0.180 0.000 2.652 155 T HA -0.154 4.196 4.350 0.000 0.000 0.267 155 T C 1.484 176.156 174.700 -0.047 0.000 1.039 155 T CA 1.566 63.553 62.100 -0.189 0.000 1.153 155 T CB -0.294 68.346 68.868 -0.380 0.000 0.863 155 T HN 0.077 nan 8.240 nan 0.000 0.428 156 F N 1.040 121.036 119.950 0.077 0.000 2.186 156 F HA 0.141 4.668 4.527 -0.000 0.000 0.299 156 F C 2.193 178.041 175.800 0.080 0.000 1.090 156 F CA -0.010 58.035 58.000 0.076 0.000 1.307 156 F CB -1.197 37.858 39.000 0.092 0.000 1.019 156 F HN 0.091 nan 8.300 nan 0.000 0.489 157 L N -0.330 121.055 121.223 0.270 0.000 2.017 157 L HA -0.207 4.133 4.340 0.000 0.000 0.208 157 L C 2.725 179.647 176.870 0.086 0.000 1.073 157 L CA 1.290 56.223 54.840 0.156 0.000 0.745 157 L CB -1.006 41.092 42.059 0.065 0.000 0.894 157 L HN 0.150 nan 8.230 nan 0.000 0.432 158 A N -0.361 122.491 122.820 0.053 0.000 1.933 158 A HA -0.234 4.086 4.320 0.000 0.000 0.218 158 A C 1.915 179.523 177.584 0.041 0.000 1.175 158 A CA 2.066 54.118 52.037 0.025 0.000 0.628 158 A CB -0.462 18.537 19.000 -0.001 0.000 0.814 158 A HN 0.363 nan 8.150 nan 0.000 0.444 159 D N -1.000 119.441 120.400 0.068 0.000 2.137 159 D HA -0.069 4.571 4.640 0.000 0.000 0.202 159 D C 1.942 178.281 176.300 0.064 0.000 0.970 159 D CA 1.450 55.490 54.000 0.067 0.000 0.837 159 D CB -0.272 40.586 40.800 0.097 0.000 0.981 159 D HN 0.573 nan 8.370 nan 0.000 0.475 160 E N 0.531 120.782 120.200 0.085 0.000 2.051 160 E HA -0.082 4.268 4.350 0.000 0.000 0.192 160 E C 1.723 178.352 176.600 0.047 0.000 0.991 160 E CA 0.957 57.397 56.400 0.067 0.000 0.799 160 E CB -0.161 29.592 29.700 0.087 0.000 0.748 160 E HN 0.224 nan 8.360 nan 0.000 0.449 161 L N 0.217 121.467 121.223 0.045 0.000 2.607 161 L HA 0.207 4.547 4.340 0.000 0.000 0.228 161 L C 0.454 177.337 176.870 0.022 0.000 1.123 161 L CA -0.075 54.783 54.840 0.030 0.000 0.890 161 L CB -0.252 41.823 42.059 0.028 0.000 1.103 161 L HN 0.217 nan 8.230 nan 0.000 0.468 162 N N 0.925 119.639 118.700 0.023 0.000 2.708 162 N HA -0.177 4.563 4.740 0.000 0.000 0.255 162 N C -0.798 174.717 175.510 0.010 0.000 1.046 162 N CA 0.452 53.512 53.050 0.016 0.000 0.715 162 N CB -0.306 38.189 38.487 0.014 0.000 0.895 162 N HN 0.172 nan 8.380 nan 0.000 0.545 163 V N -0.189 119.729 119.914 0.007 0.000 3.159 163 V HA 0.532 4.652 4.120 0.000 0.000 0.308 163 V C -0.082 176.009 176.094 -0.005 0.000 1.190 163 V CA -0.368 61.932 62.300 0.001 0.000 1.037 163 V CB 2.068 33.891 31.823 -0.001 0.000 1.060 163 V HN 0.288 nan 8.190 nan 0.000 0.437 164 S N 1.443 117.138 115.700 -0.009 0.000 2.562 164 S HA 0.125 4.595 4.470 0.000 0.000 0.281 164 S C 1.281 175.868 174.600 -0.022 0.000 1.333 164 S CA 0.158 58.349 58.200 -0.014 0.000 1.052 164 S CB 1.185 64.377 63.200 -0.013 0.000 0.884 164 S HN 1.758 nan 8.310 nan 0.000 0.506 165 V N 3.549 123.447 119.914 -0.027 0.000 2.688 165 V HA -0.171 3.949 4.120 0.000 0.000 0.256 165 V C 1.960 178.029 176.094 -0.043 0.000 1.084 165 V CA 1.806 64.082 62.300 -0.040 0.000 1.103 165 V CB -1.214 30.582 31.823 -0.044 0.000 0.688 165 V HN 0.927 nan 8.190 nan 0.000 0.480 166 Q N -0.124 119.657 119.800 -0.031 0.000 2.291 166 Q HA -0.142 4.198 4.340 0.000 0.000 0.205 166 Q C 2.030 178.013 176.000 -0.027 0.000 0.970 166 Q CA 1.455 57.242 55.803 -0.028 0.000 0.876 166 Q CB -0.109 28.618 28.738 -0.019 0.000 0.935 166 Q HN 0.629 nan 8.270 nan 0.000 0.455 167 Q N -0.456 119.327 119.800 -0.027 0.000 2.319 167 Q HA 0.091 4.431 4.340 0.000 0.000 0.202 167 Q C -0.725 175.252 176.000 -0.039 0.000 0.896 167 Q CA 0.082 55.871 55.803 -0.024 0.000 0.942 167 Q CB 1.208 29.937 28.738 -0.015 0.000 1.083 167 Q HN 0.012 nan 8.270 nan 0.000 0.510 168 V N 1.536 121.414 119.914 -0.060 0.000 2.370 168 V HA 0.372 4.492 4.120 0.000 0.000 0.279 168 V C -0.455 175.551 176.094 -0.146 0.000 1.029 168 V CA -0.718 61.525 62.300 -0.096 0.000 0.870 168 V CB 1.515 33.280 31.823 -0.097 0.000 0.984 168 V HN 0.086 nan 8.190 nan 0.000 0.451 169 Q N 3.010 122.700 119.800 -0.183 0.000 2.330 169 Q HA 0.782 5.122 4.340 0.000 0.000 0.269 169 Q C -0.477 175.221 176.000 -0.504 0.000 1.022 169 Q CA -0.130 55.475 55.803 -0.331 0.000 0.796 169 Q CB 2.258 30.859 28.738 -0.229 0.000 1.271 169 Q HN 0.960 nan 8.270 nan 0.000 0.450 170 A N 2.829 125.249 122.820 -0.667 0.000 2.319 170 A HA 0.710 5.030 4.320 0.000 0.000 0.310 170 A C -1.618 175.592 177.584 -0.623 0.000 1.152 170 A CA -0.479 51.169 52.037 -0.647 0.000 0.783 170 A CB 0.462 19.116 19.000 -0.576 0.000 1.184 170 A HN 0.662 nan 8.150 nan 0.000 0.474 171 Y N 1.587 121.844 120.300 -0.070 0.000 2.352 171 Y HA 0.557 5.107 4.550 -0.001 0.000 0.339 171 Y C 0.546 176.501 175.900 0.093 0.000 0.992 171 Y CA -0.582 57.530 58.100 0.021 0.000 1.100 171 Y CB 2.066 40.535 38.460 0.014 0.000 1.192 171 Y HN 0.737 nan 8.280 nan 0.000 0.458 175 G N -1.666 107.096 108.800 -0.063 0.000 2.890 175 G HA2 0.573 4.533 3.960 0.000 0.000 0.189 175 G HA3 0.573 4.533 3.960 0.000 0.000 0.189 175 G C -0.594 174.254 174.900 -0.086 0.000 1.342 175 G CA -0.417 44.604 45.100 -0.132 0.000 1.026 175 G HN 0.562 nan 8.290 nan 0.000 0.579 176 H N -1.001 118.075 119.070 0.009 0.000 2.500 176 H HA 0.519 5.075 4.556 -0.000 0.000 0.351 176 H C 1.342 176.672 175.328 0.004 0.000 1.281 176 H CA 0.218 56.271 56.048 0.009 0.000 1.368 176 H CB 0.711 30.479 29.762 0.010 0.000 1.616 176 H HN 1.001 nan 8.280 nan 0.000 0.591 177 G N 0.878 109.766 108.800 0.147 0.000 2.651 177 G HA2 -0.370 3.590 3.960 0.000 0.000 0.315 177 G HA3 -0.370 3.590 3.960 0.000 0.000 0.315 177 G C 0.826 175.752 174.900 0.042 0.000 1.258 177 G CA 0.791 45.929 45.100 0.064 0.000 1.002 177 G HN 0.643 nan 8.290 nan 0.000 0.551 178 D N 1.606 122.025 120.400 0.031 0.000 2.348 178 D HA 0.112 4.752 4.640 0.000 0.000 0.216 178 D C 1.908 178.219 176.300 0.019 0.000 0.970 178 D CA 1.609 55.620 54.000 0.018 0.000 0.889 178 D CB -0.214 40.594 40.800 0.014 0.000 0.912 178 D HN 0.772 nan 8.370 nan 0.000 0.524 182 P HA 0.449 nan 4.420 nan 0.000 0.281 182 P C -0.758 176.659 177.300 0.194 0.000 1.252 182 P CA -0.183 63.045 63.100 0.213 0.000 0.778 182 P CB 1.360 33.173 31.700 0.189 0.000 0.895 183 L N 3.485 124.842 121.223 0.223 0.000 2.360 183 L HA 0.232 4.572 4.340 0.000 0.000 0.265 183 L C 1.653 178.621 176.870 0.165 0.000 1.066 183 L CA -0.216 54.725 54.840 0.168 0.000 0.929 183 L CB 0.429 42.587 42.059 0.165 0.000 1.306 183 L HN 0.403 nan 8.230 nan 0.000 0.434 184 T N -2.855 111.786 114.554 0.146 0.000 3.088 184 T HA 0.072 4.422 4.350 0.000 0.000 0.259 184 T C 1.069 175.820 174.700 0.085 0.000 1.122 184 T CA 0.621 62.799 62.100 0.129 0.000 1.095 184 T CB -0.091 68.858 68.868 0.135 0.000 0.930 184 T HN 0.445 nan 8.240 nan 0.000 0.508 188 N N -1.167 117.527 118.700 -0.010 0.000 2.745 188 N HA 0.591 5.331 4.740 0.000 0.000 0.256 188 N C -2.068 173.421 175.510 -0.036 0.000 1.268 188 N CA -0.922 52.127 53.050 -0.003 0.000 0.887 188 N CB 1.057 39.569 38.487 0.043 0.000 1.575 188 N HN 0.343 nan 8.380 nan 0.000 0.496 189 V N 1.023 120.923 119.914 -0.023 0.000 2.357 189 V HA 0.737 4.857 4.120 0.000 0.000 0.284 189 V C 0.729 176.819 176.094 -0.007 0.000 1.018 189 V CA -0.125 62.161 62.300 -0.022 0.000 0.841 189 V CB 0.267 32.081 31.823 -0.016 0.000 0.991 189 V HN 1.274 nan 8.190 nan 0.000 0.437 190 A N 4.268 127.084 122.820 -0.006 0.000 2.704 190 A HA 0.000 4.320 4.320 0.000 0.000 0.299 190 A C 1.774 179.362 177.584 0.006 0.000 1.507 190 A CA 1.374 53.411 52.037 0.000 0.000 0.776 190 A CB -1.539 17.460 19.000 -0.001 0.000 1.027 190 A HN 2.594 nan 8.150 nan 0.000 0.475 191 G N -3.716 105.091 108.800 0.011 0.000 2.179 191 G HA2 -0.042 3.918 3.960 0.000 0.000 0.260 191 G HA3 -0.042 3.918 3.960 0.000 0.000 0.260 191 G C 0.333 175.241 174.900 0.013 0.000 0.977 191 G CA 0.491 45.600 45.100 0.015 0.000 0.641 191 G HN 1.892 nan 8.290 nan 0.000 0.533 192 V N 2.497 122.417 119.914 0.010 0.000 2.364 192 V HA 0.600 4.720 4.120 0.000 0.000 0.272 192 V C 1.083 177.185 176.094 0.013 0.000 1.036 192 V CA -0.191 62.115 62.300 0.011 0.000 0.880 192 V CB 1.237 33.065 31.823 0.009 0.000 0.991 192 V HN 0.929 nan 8.190 nan 0.000 0.460 193 S N 5.511 121.221 115.700 0.017 0.000 2.579 193 S HA 0.288 4.758 4.470 0.000 0.000 0.275 193 S C 1.150 175.763 174.600 0.022 0.000 1.345 193 S CA -0.492 57.721 58.200 0.022 0.000 1.031 193 S CB 0.599 63.815 63.200 0.027 0.000 0.892 193 S HN 0.530 nan 8.310 nan 0.000 0.529 194 L N 1.288 122.524 121.223 0.022 0.000 2.042 194 L HA -0.171 4.169 4.340 0.000 0.000 0.210 194 L C 2.733 179.631 176.870 0.047 0.000 1.076 194 L CA 1.984 56.843 54.840 0.033 0.000 0.749 194 L CB -0.982 41.103 42.059 0.045 0.000 0.893 194 L HN 0.823 nan 8.230 nan 0.000 0.432 195 E N -0.184 120.045 120.200 0.049 0.000 2.150 195 E HA -0.272 4.078 4.350 0.000 0.000 0.193 195 E C 2.058 178.678 176.600 0.034 0.000 0.985 195 E CA 0.818 57.245 56.400 0.045 0.000 0.814 195 E CB -0.186 29.540 29.700 0.044 0.000 0.752 195 E HN 0.356 nan 8.360 nan 0.000 0.466 196 Q N 1.530 121.347 119.800 0.028 0.000 2.079 196 Q HA -0.063 4.277 4.340 0.000 0.000 0.200 196 Q C 2.075 178.088 176.000 0.022 0.000 0.974 196 Q CA 1.238 57.054 55.803 0.022 0.000 0.840 196 Q CB -0.223 28.526 28.738 0.018 0.000 0.898 196 Q HN 0.360 nan 8.270 nan 0.000 0.430 197 L N -0.624 120.613 121.223 0.024 0.000 2.187 197 L HA -0.173 4.167 4.340 0.000 0.000 0.213 197 L C 2.162 179.048 176.870 0.026 0.000 1.100 197 L CA 0.696 55.550 54.840 0.023 0.000 0.765 197 L CB -0.428 41.646 42.059 0.025 0.000 0.904 197 L HN 0.125 nan 8.230 nan 0.000 0.437 198 V N -0.317 119.615 119.914 0.030 0.000 2.283 198 V HA -0.251 3.869 4.120 0.000 0.000 0.243 198 V C 2.428 178.535 176.094 0.023 0.000 1.039 198 V CA 1.621 63.939 62.300 0.030 0.000 1.016 198 V CB -0.458 31.386 31.823 0.035 0.000 0.650 198 V HN 0.369 nan 8.190 nan 0.000 0.449 199 K N 0.136 120.549 120.400 0.022 0.000 2.089 199 K HA -0.259 4.061 4.320 0.000 0.000 0.210 199 K C 1.952 178.562 176.600 0.015 0.000 1.048 199 K CA 2.104 58.401 56.287 0.018 0.000 0.926 199 K CB -0.234 32.276 32.500 0.017 0.000 0.714 199 K HN 0.555 nan 8.250 nan 0.000 0.448 200 E N -0.725 119.484 120.200 0.016 0.000 2.511 200 E HA -0.025 4.325 4.350 0.000 0.000 0.196 200 E C 0.846 177.454 176.600 0.014 0.000 1.066 200 E CA 0.333 56.741 56.400 0.014 0.000 0.871 200 E CB 0.165 29.873 29.700 0.013 0.000 0.863 200 E HN 0.518 nan 8.360 nan 0.000 0.520 201 G N 1.830 110.639 108.800 0.015 0.000 2.168 201 G HA2 -0.365 3.595 3.960 0.000 0.000 0.257 201 G HA3 -0.365 3.595 3.960 0.000 0.000 0.257 201 G C 0.813 175.722 174.900 0.016 0.000 0.997 201 G CA 0.817 45.926 45.100 0.015 0.000 0.708 201 G HN 0.276 nan 8.290 nan 0.000 0.520 202 K N -1.338 119.072 120.400 0.017 0.000 2.400 202 K HA 0.354 4.674 4.320 0.000 0.000 0.194 202 K C 0.439 177.052 176.600 0.022 0.000 1.033 202 K CA 0.462 56.760 56.287 0.018 0.000 1.021 202 K CB 0.436 32.946 32.500 0.016 0.000 0.808 202 K HN 0.388 nan 8.250 nan 0.000 0.505 203 L N 0.616 121.854 121.223 0.026 0.000 2.528 203 L HA 0.170 4.510 4.340 0.000 0.000 0.267 203 L C -1.207 175.682 176.870 0.031 0.000 0.961 203 L CA -0.447 54.413 54.840 0.032 0.000 0.866 203 L CB 1.814 43.898 42.059 0.042 0.000 1.248 203 L HN -0.381 nan 8.230 nan 0.000 0.404 204 K N 2.271 122.687 120.400 0.026 0.000 2.382 204 K HA 0.099 4.419 4.320 0.000 0.000 0.275 204 K C 0.835 177.451 176.600 0.027 0.000 1.009 204 K CA 0.082 56.383 56.287 0.022 0.000 0.970 204 K CB 1.412 33.921 32.500 0.015 0.000 0.934 204 K HN 0.806 nan 8.250 nan 0.000 0.479 205 Q N 1.353 121.168 119.800 0.025 0.000 2.181 205 Q HA -0.222 4.118 4.340 0.000 0.000 0.205 205 Q C 2.025 178.038 176.000 0.022 0.000 0.980 205 Q CA 1.975 57.794 55.803 0.028 0.000 0.862 205 Q CB -0.097 28.655 28.738 0.024 0.000 0.905 205 Q HN 0.706 nan 8.270 nan 0.000 0.429 206 E N -0.166 120.042 120.200 0.013 0.000 2.077 206 E HA -0.222 4.128 4.350 0.000 0.000 0.193 206 E C 1.677 178.279 176.600 0.002 0.000 0.989 206 E CA 0.978 57.380 56.400 0.004 0.000 0.800 206 E CB 0.046 29.745 29.700 -0.001 0.000 0.746 206 E HN 0.228 nan 8.360 nan 0.000 0.452 207 R N 0.640 121.146 120.500 0.010 0.000 2.081 207 R HA -0.111 4.229 4.340 0.000 0.000 0.235 207 R C 2.446 178.765 176.300 0.031 0.000 1.131 207 R CA 0.718 56.826 56.100 0.013 0.000 0.960 207 R CB -1.352 28.962 30.300 0.023 0.000 0.856 207 R HN 0.281 nan 8.270 nan 0.000 0.436 208 L N 1.502 122.757 121.223 0.052 0.000 2.046 208 L HA -0.131 4.209 4.340 0.000 0.000 0.208 208 L C 1.319 178.219 176.870 0.051 0.000 1.077 208 L CA 1.960 56.853 54.840 0.088 0.000 0.747 208 L CB -0.664 41.454 42.059 0.099 0.000 0.896 208 L HN 0.022 nan 8.230 nan 0.000 0.432 209 D N 0.034 120.446 120.400 0.021 0.000 2.117 209 D HA -0.150 4.490 4.640 0.000 0.000 0.197 209 D C 2.199 178.473 176.300 -0.043 0.000 0.987 209 D CA 1.615 55.610 54.000 -0.008 0.000 0.829 209 D CB -0.226 40.570 40.800 -0.006 0.000 0.961 209 D HN 0.506 nan 8.370 nan 0.000 0.460 210 A N 0.521 123.312 122.820 -0.048 0.000 1.933 210 A HA -0.111 4.209 4.320 0.000 0.000 0.218 210 A C 2.373 179.875 177.584 -0.137 0.000 1.175 210 A CA 0.774 52.758 52.037 -0.088 0.000 0.628 210 A CB -0.594 18.355 19.000 -0.084 0.000 0.814 210 A HN 0.195 nan 8.150 nan 0.000 0.444 211 I N -0.760 119.751 120.570 -0.098 0.000 2.252 211 I HA -0.181 3.989 4.170 0.000 0.000 0.245 211 I C 2.355 178.348 176.117 -0.206 0.000 1.102 211 I CA 0.888 62.127 61.300 -0.103 0.000 1.385 211 I CB -0.249 37.810 38.000 0.099 0.000 1.064 211 I HN 0.150 nan 8.210 nan 0.000 0.414 212 V N -0.030 119.741 119.914 -0.240 0.000 2.287 212 V HA -0.329 3.791 4.120 0.000 0.000 0.248 212 V C 2.614 178.568 176.094 -0.233 0.000 1.053 212 V CA 2.343 64.423 62.300 -0.366 0.000 1.027 212 V CB -0.543 31.163 31.823 -0.195 0.000 0.646 212 V HN 0.448 nan 8.190 nan 0.000 0.447 213 S N -0.734 114.875 115.700 -0.152 0.000 2.368 213 S HA -0.251 4.219 4.470 0.000 0.000 0.225 213 S C 2.226 176.753 174.600 -0.122 0.000 1.030 213 S CA 1.903 60.035 58.200 -0.114 0.000 0.999 213 S CB -0.346 62.800 63.200 -0.090 0.000 0.844 213 S HN 0.529 nan 8.310 nan 0.000 0.459 214 R N -0.165 120.228 120.500 -0.178 0.000 2.081 214 R HA -0.078 4.262 4.340 0.000 0.000 0.235 214 R C 2.159 178.444 176.300 -0.024 0.000 1.131 214 R CA 1.917 57.885 56.100 -0.220 0.000 0.960 214 R CB -0.721 29.238 30.300 -0.568 0.000 0.856 214 R HN 0.417 nan 8.270 nan 0.000 0.436 215 T N 0.457 115.037 114.554 0.043 0.000 2.746 215 T HA -0.098 4.253 4.350 0.000 0.000 0.267 215 T C 1.746 176.454 174.700 0.013 0.000 1.039 215 T CA 1.277 63.445 62.100 0.112 0.000 1.142 215 T CB -0.153 68.633 68.868 -0.136 0.000 0.866 215 T HN 0.350 nan 8.240 nan 0.000 0.444 216 R N 0.991 121.465 120.500 -0.044 0.000 2.091 216 R HA -0.018 4.322 4.340 0.000 0.000 0.238 216 R C 2.188 178.482 176.300 -0.010 0.000 1.136 216 R CA 1.462 57.550 56.100 -0.019 0.000 0.959 216 R CB -0.202 30.080 30.300 -0.030 0.000 0.856 216 R HN 0.210 nan 8.270 nan 0.000 0.437 217 S N -0.456 115.234 115.700 -0.016 0.000 2.577 217 S HA 0.099 4.569 4.470 0.000 0.000 0.219 217 S C 1.463 176.061 174.600 -0.004 0.000 0.962 217 S CA 0.178 58.368 58.200 -0.017 0.000 0.921 217 S CB 1.114 64.297 63.200 -0.028 0.000 0.789 217 S HN 0.533 nan 8.310 nan 0.000 0.497 218 G N 2.253 111.066 108.800 0.023 0.000 2.469 218 G HA2 -0.173 3.787 3.960 0.000 0.000 0.219 218 G HA3 -0.173 3.787 3.960 0.000 0.000 0.219 218 G C 1.407 176.315 174.900 0.014 0.000 1.150 218 G CA 0.980 46.124 45.100 0.073 0.000 0.763 218 G HN 0.552 nan 8.290 nan 0.000 0.561 219 G N 0.698 109.466 108.800 -0.052 0.000 2.421 219 G HA2 0.064 4.024 3.960 0.000 0.000 0.216 219 G HA3 0.064 4.024 3.960 0.000 0.000 0.216 219 G C 1.784 176.669 174.900 -0.025 0.000 1.171 219 G CA 1.354 46.415 45.100 -0.065 0.000 0.775 219 G HN 0.609 nan 8.290 nan 0.000 0.543 220 G N 0.251 109.038 108.800 -0.021 0.000 2.408 220 G HA2 -0.138 3.822 3.960 0.000 0.000 0.217 220 G HA3 -0.138 3.822 3.960 0.000 0.000 0.217 220 G C 1.496 176.395 174.900 -0.001 0.000 1.150 220 G CA 1.125 46.220 45.100 -0.009 0.000 0.776 220 G HN 0.535 nan 8.290 nan 0.000 0.542 221 E N 0.104 120.306 120.200 0.003 0.000 2.058 221 E HA -0.147 4.203 4.350 0.000 0.000 0.194 221 E C 2.417 179.027 176.600 0.017 0.000 0.997 221 E CA 1.016 57.422 56.400 0.009 0.000 0.801 221 E CB -0.196 29.517 29.700 0.022 0.000 0.746 221 E HN 0.519 nan 8.360 nan 0.000 0.450 222 I N 0.233 120.817 120.570 0.022 0.000 2.252 222 I HA -0.229 3.941 4.170 0.000 0.000 0.245 222 I C 2.418 178.549 176.117 0.024 0.000 1.102 222 I CA 0.423 61.738 61.300 0.024 0.000 1.385 222 I CB -0.120 37.892 38.000 0.020 0.000 1.064 222 I HN 0.051 nan 8.210 nan 0.000 0.414 223 V N 1.262 121.188 119.914 0.020 0.000 2.250 223 V HA -0.394 3.726 4.120 0.000 0.000 0.250 223 V C 2.748 178.854 176.094 0.020 0.000 1.060 223 V CA 2.343 64.656 62.300 0.022 0.000 1.030 223 V CB -1.077 30.754 31.823 0.014 0.000 0.643 223 V HN 0.540 nan 8.190 nan 0.000 0.445 224 A N -0.736 122.092 122.820 0.013 0.000 1.940 224 A HA -0.160 4.160 4.320 0.000 0.000 0.219 224 A C 2.179 179.771 177.584 0.013 0.000 1.176 224 A CA 1.916 53.959 52.037 0.010 0.000 0.631 224 A CB -0.506 18.496 19.000 0.004 0.000 0.814 224 A HN 0.544 nan 8.150 nan 0.000 0.446 225 L N -1.071 120.162 121.223 0.016 0.000 2.179 225 L HA -0.056 4.285 4.340 0.000 0.000 0.208 225 L C 2.426 179.311 176.870 0.025 0.000 1.096 225 L CA 0.619 55.470 54.840 0.018 0.000 0.779 225 L CB -0.363 41.708 42.059 0.019 0.000 0.922 225 L HN 0.337 nan 8.230 nan 0.000 0.443 226 L N -0.046 121.196 121.223 0.032 0.000 2.131 226 L HA -0.145 4.195 4.340 0.000 0.000 0.206 226 L C 2.407 179.300 176.870 0.038 0.000 1.087 226 L CA 1.434 56.300 54.840 0.045 0.000 0.767 226 L CB -0.503 41.594 42.059 0.064 0.000 0.917 226 L HN 0.368 nan 8.230 nan 0.000 0.441 227 K N -1.092 119.326 120.400 0.030 0.000 3.376 227 K HA -0.236 4.084 4.320 0.000 0.000 0.326 227 K C 0.800 177.414 176.600 0.024 0.000 0.744 227 K CA 1.776 58.077 56.287 0.023 0.000 1.436 227 K CB -2.553 29.959 32.500 0.020 0.000 1.298 227 K HN 0.340 nan 8.250 nan 0.000 0.463 228 T N -0.004 114.569 114.554 0.032 0.000 2.807 228 T HA 0.655 5.005 4.350 0.000 0.000 0.279 228 T C 0.770 175.496 174.700 0.045 0.000 0.993 228 T CA 0.802 62.921 62.100 0.030 0.000 0.970 228 T CB 1.150 70.033 68.868 0.025 0.000 0.950 228 T HN 2.131 nan 8.240 nan 0.000 0.441 229 G N 3.151 111.973 108.800 0.036 0.000 2.750 229 G HA2 -0.104 3.856 3.960 0.000 0.000 0.228 229 G HA3 -0.104 3.856 3.960 0.000 0.000 0.228 229 G C -0.291 174.649 174.900 0.066 0.000 1.367 229 G CA -0.419 44.709 45.100 0.047 0.000 0.871 229 G HN 0.870 nan 8.290 nan 0.000 0.560 230 S N -0.717 115.037 115.700 0.089 0.000 2.715 230 S HA 0.861 5.331 4.470 0.000 0.000 0.307 230 S C 0.771 175.457 174.600 0.142 0.000 1.119 230 S CA 0.155 58.407 58.200 0.086 0.000 0.937 230 S CB 1.588 64.822 63.200 0.056 0.000 1.150 230 S HN 2.096 nan 8.310 nan 0.000 0.521 231 A N 0.271 123.137 122.820 0.077 0.000 2.520 231 A HA 0.402 4.722 4.320 0.000 0.000 0.235 231 A C 0.044 177.694 177.584 0.111 0.000 1.065 231 A CA 0.532 52.590 52.037 0.036 0.000 0.764 231 A CB -0.477 18.523 19.000 0.000 0.000 1.002 231 A HN 1.154 nan 8.150 nan 0.000 0.502 232 Y N -2.036 118.242 120.300 -0.037 0.000 2.449 232 Y HA 0.227 4.777 4.550 0.001 0.000 0.283 232 Y C 1.271 177.094 175.900 -0.129 0.000 1.079 232 Y CA -0.113 57.917 58.100 -0.118 0.000 1.099 232 Y CB -0.294 38.044 38.460 -0.203 0.000 1.354 232 Y HN 0.434 nan 8.280 nan 0.000 0.569 233 Y N 1.898 122.068 120.300 -0.216 0.000 2.133 233 Y HA -0.017 4.533 4.550 0.001 0.000 0.287 233 Y C 2.851 178.731 175.900 -0.034 0.000 1.134 233 Y CA 2.324 60.364 58.100 -0.100 0.000 1.133 233 Y CB -0.762 37.581 38.460 -0.196 0.000 0.987 233 Y HN 0.310 nan 8.280 nan 0.000 0.502 234 A N -0.078 122.800 122.820 0.097 0.000 1.898 234 A HA -0.071 4.249 4.320 0.000 0.000 0.216 234 A C -0.196 177.417 177.584 0.048 0.000 1.181 234 A CA 1.306 53.372 52.037 0.048 0.000 0.620 234 A CB -1.808 17.194 19.000 0.002 0.000 0.819 234 A HN 0.277 nan 8.150 nan 0.000 0.442 235 P HA -0.156 nan 4.420 nan 0.000 0.215 235 P C 1.745 179.083 177.300 0.063 0.000 1.153 235 P CA 2.078 65.212 63.100 0.057 0.000 0.853 235 P CB -0.132 31.605 31.700 0.062 0.000 0.788 236 A N 0.007 122.872 122.820 0.075 0.000 1.902 236 A HA -0.110 4.210 4.320 0.000 0.000 0.217 236 A C 2.353 179.980 177.584 0.072 0.000 1.181 236 A CA 2.151 54.233 52.037 0.075 0.000 0.623 236 A CB -1.616 17.439 19.000 0.092 0.000 0.818 236 A HN 0.191 nan 8.150 nan 0.000 0.443 237 A N -0.103 122.763 122.820 0.076 0.000 1.908 237 A HA 0.117 4.437 4.320 0.000 0.000 0.218 237 A C 2.501 180.114 177.584 0.049 0.000 1.181 237 A CA 2.225 54.296 52.037 0.058 0.000 0.627 237 A CB -1.004 18.025 19.000 0.048 0.000 0.818 237 A HN 1.049 nan 8.150 nan 0.000 0.445 238 A N -0.506 122.344 122.820 0.049 0.000 1.877 238 A HA 0.138 4.458 4.320 0.000 0.000 0.216 238 A C 2.461 180.080 177.584 0.059 0.000 1.186 238 A CA 1.937 54.004 52.037 0.050 0.000 0.620 238 A CB -1.475 17.557 19.000 0.053 0.000 0.822 238 A HN 0.760 nan 8.150 nan 0.000 0.443 239 G N -0.064 108.770 108.800 0.057 0.000 2.440 239 G HA2 -0.184 3.776 3.960 0.000 0.000 0.218 239 G HA3 -0.184 3.776 3.960 0.000 0.000 0.218 239 G C 1.375 176.316 174.900 0.068 0.000 1.154 239 G CA 1.170 46.304 45.100 0.057 0.000 0.767 239 G HN 0.375 nan 8.290 nan 0.000 0.552 240 I N 0.804 121.411 120.570 0.062 0.000 2.439 240 I HA -0.017 4.153 4.170 0.000 0.000 0.251 240 I C 1.817 177.975 176.117 0.067 0.000 1.139 240 I CA 0.375 61.713 61.300 0.062 0.000 1.438 240 I CB -0.967 37.062 38.000 0.049 0.000 1.085 240 I HN 0.337 nan 8.210 nan 0.000 0.427 244 E N 0.411 120.683 120.200 0.121 0.000 2.110 244 E HA -0.143 4.207 4.350 0.000 0.000 0.193 244 E C 1.983 178.616 176.600 0.055 0.000 0.988 244 E CA 1.289 57.732 56.400 0.072 0.000 0.804 244 E CB 0.011 29.738 29.700 0.044 0.000 0.745 244 E HN 0.538 nan 8.360 nan 0.000 0.458 245 S N -0.200 115.544 115.700 0.073 0.000 2.383 245 S HA -0.150 4.320 4.470 0.000 0.000 0.227 245 S C 1.629 176.226 174.600 -0.004 0.000 1.026 245 S CA 0.808 59.030 58.200 0.037 0.000 0.981 245 S CB -0.232 63.002 63.200 0.057 0.000 0.818 245 S HN 0.344 nan 8.310 nan 0.000 0.472 246 F N 1.730 121.593 119.950 -0.144 0.000 2.113 246 F HA 0.082 4.609 4.527 0.000 0.000 0.297 246 F C 1.772 177.466 175.800 -0.176 0.000 1.103 246 F CA 1.353 59.172 58.000 -0.301 0.000 1.248 246 F CB -0.345 38.281 39.000 -0.623 0.000 0.999 246 F HN 0.155 nan 8.300 nan 0.000 0.475 247 L N 0.152 121.364 121.223 -0.017 0.000 2.056 247 L HA -0.172 4.168 4.340 0.000 0.000 0.207 247 L C 1.887 178.661 176.870 -0.160 0.000 1.078 247 L CA 1.536 56.332 54.840 -0.074 0.000 0.749 247 L CB -0.492 41.605 42.059 0.064 0.000 0.901 247 L HN 0.042 nan 8.230 nan 0.000 0.433 248 K N -0.659 119.675 120.400 -0.111 0.000 2.387 248 K HA -0.005 4.315 4.320 0.000 0.000 0.198 248 K C -0.041 176.486 176.600 -0.123 0.000 1.022 248 K CA 0.050 56.280 56.287 -0.096 0.000 1.128 248 K CB 0.203 32.675 32.500 -0.046 0.000 0.853 248 K HN 0.032 nan 8.250 nan 0.000 0.523 249 D N 1.523 121.806 120.400 -0.194 0.000 2.708 249 D HA -0.191 4.449 4.640 0.000 0.000 0.236 249 D C 0.279 176.514 176.300 -0.109 0.000 1.146 249 D CA 0.871 54.755 54.000 -0.193 0.000 0.662 249 D CB -0.700 39.986 40.800 -0.189 0.000 1.059 249 D HN 0.224 nan 8.370 nan 0.000 0.428 250 K N 0.313 120.667 120.400 -0.078 0.000 2.217 250 K HA -0.051 4.269 4.320 0.000 0.000 0.202 250 K C 0.944 177.527 176.600 -0.027 0.000 1.051 250 K CA 1.139 57.402 56.287 -0.040 0.000 0.952 250 K CB 0.020 32.510 32.500 -0.018 0.000 0.736 250 K HN 0.417 nan 8.250 nan 0.000 0.453 254 L N 6.955 128.243 121.223 0.109 0.000 2.401 254 L HA 0.618 4.958 4.340 0.000 0.000 0.266 254 L C -2.469 174.467 176.870 0.111 0.000 0.991 254 L CA -1.821 53.085 54.840 0.109 0.000 0.818 254 L CB 2.870 44.985 42.059 0.093 0.000 1.321 254 L HN 0.240 nan 8.230 nan 0.000 0.413 255 P HA 0.121 nan 4.420 nan 0.000 0.269 255 P C -1.076 176.267 177.300 0.071 0.000 1.252 255 P CA -0.111 63.044 63.100 0.092 0.000 0.780 255 P CB 0.421 32.178 31.700 0.096 0.000 0.829 256 C N 2.704 122.044 119.300 0.067 0.000 3.080 256 C HA 0.731 5.191 4.460 0.000 0.000 0.307 256 C C 0.418 175.442 174.990 0.056 0.000 1.311 256 C CA -0.816 58.239 59.018 0.062 0.000 1.533 256 C CB 1.792 29.586 27.740 0.091 0.000 1.970 256 C HN 0.586 nan 8.230 nan 0.000 0.467 257 A N 1.158 124.010 122.820 0.053 0.000 2.350 257 A HA 0.686 5.006 4.320 0.000 0.000 0.293 257 A C 0.088 177.795 177.584 0.203 0.000 1.231 257 A CA 0.258 52.351 52.037 0.095 0.000 0.883 257 A CB -0.291 18.735 19.000 0.044 0.000 1.133 257 A HN 1.501 nan 8.150 nan 0.000 0.533 258 A N 2.841 125.784 122.820 0.205 0.000 2.469 258 A HA 0.692 5.012 4.320 0.000 0.000 0.299 258 A C -0.110 177.443 177.584 -0.052 0.000 1.098 258 A CA -0.829 51.314 52.037 0.176 0.000 0.737 258 A CB 0.875 19.935 19.000 0.100 0.000 1.312 258 A HN 0.793 nan 8.150 nan 0.000 0.414 259 K N 1.148 121.280 120.400 -0.446 0.000 2.383 259 K HA 0.410 4.730 4.320 0.000 0.000 0.286 259 K C -1.067 175.352 176.600 -0.302 0.000 1.051 259 K CA 0.043 55.859 56.287 -0.785 0.000 0.974 259 K CB 0.248 32.192 32.500 -0.926 0.000 0.968 259 K HN 0.395 nan 8.250 nan 0.000 0.475 260 V N 6.085 125.875 119.914 -0.207 0.000 2.398 260 V HA 0.194 4.314 4.120 0.000 0.000 0.286 260 V C -0.126 175.928 176.094 -0.067 0.000 1.026 260 V CA -0.970 61.292 62.300 -0.064 0.000 0.868 260 V CB 1.382 33.224 31.823 0.031 0.000 0.982 260 V HN 0.728 nan 8.190 nan 0.000 0.443 261 K N 3.060 123.431 120.400 -0.048 0.000 2.355 261 K HA 0.425 4.745 4.320 0.000 0.000 0.270 261 K C 0.504 177.091 176.600 -0.021 0.000 1.003 261 K CA -0.055 56.205 56.287 -0.045 0.000 0.957 261 K CB 0.755 33.231 32.500 -0.040 0.000 0.939 261 K HN 0.832 nan 8.250 nan 0.000 0.482 262 A N 1.331 124.137 122.820 -0.023 0.000 2.587 262 A HA 0.374 4.694 4.320 0.000 0.000 0.235 262 A C 0.900 178.478 177.584 -0.010 0.000 1.044 262 A CA 1.219 53.250 52.037 -0.010 0.000 0.754 262 A CB -0.742 18.250 19.000 -0.013 0.000 0.968 262 A HN 0.868 nan 8.150 nan 0.000 0.509 266 G N 1.225 110.071 108.800 0.077 0.000 2.155 266 G HA2 -0.324 3.636 3.960 0.000 0.000 0.257 266 G HA3 -0.324 3.636 3.960 0.000 0.000 0.257 266 G C 0.183 175.114 174.900 0.050 0.000 0.983 266 G CA 0.327 45.458 45.100 0.051 0.000 0.676 266 G HN 0.304 nan 8.290 nan 0.000 0.528 267 L N 0.820 122.081 121.223 0.063 0.000 2.525 267 L HA 0.229 4.569 4.340 0.000 0.000 0.278 267 L C 1.457 178.339 176.870 0.021 0.000 1.218 267 L CA 0.510 55.375 54.840 0.042 0.000 0.878 267 L CB 0.464 42.549 42.059 0.043 0.000 1.127 267 L HN 0.389 nan 8.230 nan 0.000 0.492 268 D N 0.710 121.118 120.400 0.014 0.000 2.340 268 D HA 0.034 4.674 4.640 0.000 0.000 0.217 268 D C 0.026 176.327 176.300 0.001 0.000 1.081 268 D CA -0.098 53.906 54.000 0.006 0.000 0.842 268 D CB 0.229 41.033 40.800 0.007 0.000 0.934 268 D HN 0.711 nan 8.370 nan 0.000 0.511 269 E N -1.131 119.070 120.200 0.000 0.000 2.401 269 E HA 0.253 4.603 4.350 0.000 0.000 0.280 269 E C -1.648 174.943 176.600 -0.016 0.000 1.039 269 E CA -0.999 55.397 56.400 -0.008 0.000 0.814 269 E CB 0.346 30.044 29.700 -0.004 0.000 1.275 269 E HN -0.305 nan 8.360 nan 0.000 0.448 270 D N 1.178 121.559 120.400 -0.032 0.000 2.488 270 D HA 0.299 4.940 4.640 0.000 0.000 0.238 270 D C -0.384 175.879 176.300 -0.062 0.000 1.138 270 D CA 0.650 54.612 54.000 -0.062 0.000 0.873 270 D CB 0.532 41.282 40.800 -0.084 0.000 1.183 270 D HN 0.326 nan 8.370 nan 0.000 0.458 271 L N 1.276 122.445 121.223 -0.090 0.000 2.465 271 L HA 0.354 4.694 4.340 0.000 0.000 0.257 271 L C -0.671 176.120 176.870 -0.130 0.000 0.988 271 L CA -1.021 53.788 54.840 -0.053 0.000 0.827 271 L CB 1.629 43.694 42.059 0.009 0.000 1.397 271 L HN 0.190 nan 8.230 nan 0.000 0.410 272 F N 1.993 121.932 119.950 -0.019 0.000 2.471 272 F HA 0.407 4.934 4.527 -0.000 0.000 0.365 272 F C 0.185 175.965 175.800 -0.033 0.000 1.095 272 F CA -0.043 57.942 58.000 -0.024 0.000 1.174 272 F CB 0.977 39.957 39.000 -0.033 0.000 1.105 272 F HN -0.059 nan 8.300 nan 0.000 0.535 273 V N 2.087 122.058 119.914 0.095 0.000 2.925 273 V HA 0.553 4.673 4.120 0.000 0.000 0.311 273 V C 0.216 176.311 176.094 0.000 0.000 1.104 273 V CA -1.331 60.980 62.300 0.018 0.000 0.954 273 V CB 1.973 33.766 31.823 -0.049 0.000 1.022 273 V HN 0.809 nan 8.190 nan 0.000 0.427 274 G N 2.202 110.982 108.800 -0.034 0.000 2.389 274 G HA2 0.501 4.461 3.960 0.000 0.000 0.287 274 G HA3 0.501 4.461 3.960 0.000 0.000 0.287 274 G C -0.306 174.551 174.900 -0.072 0.000 1.126 274 G CA 0.288 45.365 45.100 -0.038 0.000 1.073 274 G HN 1.080 nan 8.290 nan 0.000 0.429 275 V N 0.569 120.462 119.914 -0.035 0.000 3.130 275 V HA 0.782 4.902 4.120 0.000 0.000 0.310 275 V C -2.833 173.293 176.094 0.053 0.000 1.158 275 V CA -3.166 59.108 62.300 -0.044 0.000 1.029 275 V CB 2.250 34.035 31.823 -0.063 0.000 1.057 275 V HN 0.351 nan 8.190 nan 0.000 0.436 276 P HA 0.380 nan 4.420 nan 0.000 0.267 276 P C -0.535 176.834 177.300 0.114 0.000 1.205 276 P CA 0.549 63.718 63.100 0.116 0.000 0.765 276 P CB 0.469 32.243 31.700 0.123 0.000 0.828 277 T N 2.166 116.784 114.554 0.106 0.000 2.928 277 T HA 0.213 4.563 4.350 0.000 0.000 0.296 277 T C -0.670 174.088 174.700 0.097 0.000 1.000 277 T CA -0.644 61.519 62.100 0.104 0.000 0.989 277 T CB 1.171 70.108 68.868 0.114 0.000 1.005 277 T HN 0.345 nan 8.240 nan 0.000 0.442 278 E N 3.462 123.711 120.200 0.082 0.000 2.316 278 E HA 0.298 4.648 4.350 0.000 0.000 0.275 278 E C -0.746 175.901 176.600 0.078 0.000 1.029 278 E CA -0.255 56.185 56.400 0.067 0.000 0.871 278 E CB 0.497 30.223 29.700 0.043 0.000 1.022 278 E HN 0.515 nan 8.360 nan 0.000 0.418 279 I N 4.531 125.143 120.570 0.069 0.000 2.382 279 I HA 0.191 4.361 4.170 0.000 0.000 0.286 279 I C 0.091 176.204 176.117 -0.007 0.000 1.002 279 I CA -0.371 60.963 61.300 0.058 0.000 1.135 279 I CB 1.298 39.362 38.000 0.106 0.000 1.288 279 I HN 0.469 nan 8.210 nan 0.000 0.448 280 S N 4.270 119.938 115.700 -0.053 0.000 2.851 280 S HA 0.661 5.131 4.470 0.000 0.000 0.313 280 S C 0.782 175.216 174.600 -0.277 0.000 1.163 280 S CA -0.108 58.015 58.200 -0.129 0.000 0.850 280 S CB 1.560 64.708 63.200 -0.087 0.000 1.245 280 S HN 0.560 nan 8.310 nan 0.000 0.558 281 A N 0.801 123.397 122.820 -0.372 0.000 2.125 281 A HA 0.033 4.353 4.320 0.000 0.000 0.219 281 A C 1.480 178.879 177.584 -0.308 0.000 1.156 281 A CA 1.158 52.834 52.037 -0.603 0.000 0.671 281 A CB -1.058 17.685 19.000 -0.429 0.000 0.794 281 A HN 0.705 nan 8.150 nan 0.000 0.459 282 N N -0.223 118.404 118.700 -0.123 0.000 2.383 282 N HA 0.242 4.982 4.740 0.000 0.000 0.192 282 N C 1.053 176.615 175.510 0.087 0.000 1.141 282 N CA 1.035 54.083 53.050 -0.003 0.000 0.851 282 N CB 0.246 38.730 38.487 -0.006 0.000 0.976 282 N HN 0.633 nan 8.380 nan 0.000 0.465 283 G N 0.037 108.909 108.800 0.120 0.000 2.484 283 G HA2 -0.245 3.715 3.960 0.000 0.000 0.225 283 G HA3 -0.245 3.715 3.960 0.000 0.000 0.225 283 G C -0.427 174.543 174.900 0.117 0.000 1.250 283 G CA -0.140 45.042 45.100 0.137 0.000 0.926 283 G HN 0.392 nan 8.290 nan 0.000 0.581 284 V N -1.985 118.060 119.914 0.218 0.000 2.769 284 V HA 0.966 5.086 4.120 0.000 0.000 0.312 284 V C 0.078 176.245 176.094 0.121 0.000 1.058 284 V CA -0.120 62.293 62.300 0.189 0.000 0.952 284 V CB 1.872 33.849 31.823 0.257 0.000 1.019 284 V HN 1.406 nan 8.190 nan 0.000 0.445 285 R N 3.562 124.119 120.500 0.094 0.000 2.512 285 R HA 0.508 4.848 4.340 0.000 0.000 0.291 285 R C -3.120 173.221 176.300 0.068 0.000 1.097 285 R CA -1.544 54.594 56.100 0.063 0.000 0.940 285 R CB 2.788 33.114 30.300 0.044 0.000 1.198 285 R HN 0.721 nan 8.270 nan 0.000 0.429 286 P HA 0.155 nan 4.420 nan 0.000 0.271 286 P C -0.607 176.744 177.300 0.085 0.000 1.218 286 P CA 0.007 63.160 63.100 0.090 0.000 0.780 286 P CB 1.167 32.922 31.700 0.093 0.000 0.901 287 I N 1.404 122.043 120.570 0.114 0.000 2.433 287 I HA 0.272 4.442 4.170 0.000 0.000 0.292 287 I C 0.656 176.832 176.117 0.099 0.000 1.001 287 I CA -0.860 60.484 61.300 0.072 0.000 1.119 287 I CB 2.047 40.083 38.000 0.060 0.000 1.289 287 I HN 0.337 nan 8.210 nan 0.000 0.438 288 E N 6.338 126.495 120.200 -0.071 0.000 2.152 288 E HA 0.391 4.741 4.350 0.000 0.000 0.285 288 E C -0.909 175.602 176.600 -0.148 0.000 1.043 288 E CA -0.607 55.593 56.400 -0.333 0.000 0.839 288 E CB 1.049 30.439 29.700 -0.516 0.000 1.069 288 E HN 0.457 nan 8.360 nan 0.000 0.399 289 V N 1.216 121.134 119.914 0.008 0.000 2.732 289 V HA 0.459 4.579 4.120 0.000 0.000 0.310 289 V C -0.047 176.061 176.094 0.023 0.000 1.053 289 V CA -0.950 61.359 62.300 0.015 0.000 0.957 289 V CB 1.657 33.507 31.823 0.046 0.000 1.018 289 V HN 0.651 nan 8.190 nan 0.000 0.452 290 E N 3.222 123.419 120.200 -0.005 0.000 2.376 290 E HA 0.473 4.823 4.350 0.000 0.000 0.266 290 E C -0.341 176.285 176.600 0.043 0.000 1.009 290 E CA 0.092 56.498 56.400 0.009 0.000 0.902 290 E CB 1.051 30.744 29.700 -0.011 0.000 0.972 290 E HN 0.765 nan 8.360 nan 0.000 0.439 291 I N -1.390 119.220 120.570 0.066 0.000 2.969 291 I HA 0.436 4.606 4.170 0.000 0.000 0.307 291 I C 0.029 176.178 176.117 0.054 0.000 1.149 291 I CA -1.189 60.153 61.300 0.070 0.000 1.008 291 I CB 2.033 40.096 38.000 0.105 0.000 1.232 291 I HN 0.392 nan 8.210 nan 0.000 0.435 292 S N 1.484 117.212 115.700 0.047 0.000 2.584 292 S HA 0.064 4.534 4.470 0.000 0.000 0.270 292 S C 0.707 175.331 174.600 0.040 0.000 1.346 292 S CA -0.012 58.210 58.200 0.038 0.000 1.018 292 S CB 1.097 64.319 63.200 0.036 0.000 0.899 292 S HN 0.822 nan 8.310 nan 0.000 0.542 293 D N 1.235 121.655 120.400 0.033 0.000 2.154 293 D HA -0.218 4.422 4.640 0.000 0.000 0.190 293 D C 1.797 178.115 176.300 0.031 0.000 1.003 293 D CA 1.910 55.928 54.000 0.030 0.000 0.849 293 D CB -0.230 40.584 40.800 0.023 0.000 0.942 293 D HN 0.803 nan 8.370 nan 0.000 0.446 294 K N 0.617 121.034 120.400 0.030 0.000 2.032 294 K HA -0.188 4.132 4.320 0.000 0.000 0.209 294 K C 2.085 178.705 176.600 0.033 0.000 1.048 294 K CA 1.538 57.843 56.287 0.029 0.000 0.927 294 K CB -0.021 32.496 32.500 0.030 0.000 0.712 294 K HN 0.120 nan 8.250 nan 0.000 0.441 295 E N -0.186 120.038 120.200 0.040 0.000 2.110 295 E HA -0.223 4.127 4.350 0.000 0.000 0.193 295 E C 2.112 178.735 176.600 0.038 0.000 0.988 295 E CA 0.976 57.402 56.400 0.043 0.000 0.804 295 E CB -0.022 29.711 29.700 0.054 0.000 0.745 295 E HN 0.120 nan 8.360 nan 0.000 0.458 296 R N 1.501 122.028 120.500 0.045 0.000 2.081 296 R HA -0.145 4.195 4.340 0.000 0.000 0.235 296 R C 1.648 177.967 176.300 0.031 0.000 1.131 296 R CA 1.677 57.805 56.100 0.048 0.000 0.960 296 R CB -0.226 30.110 30.300 0.060 0.000 0.856 296 R HN 0.212 nan 8.270 nan 0.000 0.436 297 E N -0.174 120.043 120.200 0.027 0.000 2.077 297 E HA -0.226 4.124 4.350 0.000 0.000 0.193 297 E C 2.098 178.708 176.600 0.016 0.000 0.989 297 E CA 1.439 57.852 56.400 0.021 0.000 0.800 297 E CB -0.068 29.644 29.700 0.020 0.000 0.746 297 E HN 0.498 nan 8.360 nan 0.000 0.452 298 Q N 0.263 120.073 119.800 0.017 0.000 2.084 298 Q HA -0.170 4.170 4.340 0.000 0.000 0.202 298 Q C 2.281 178.283 176.000 0.004 0.000 0.978 298 Q CA 0.917 56.728 55.803 0.013 0.000 0.844 298 Q CB -0.116 28.634 28.738 0.020 0.000 0.898 298 Q HN 0.182 nan 8.270 nan 0.000 0.426 299 L N 0.803 122.024 121.223 -0.002 0.000 2.141 299 L HA -0.199 4.141 4.340 0.000 0.000 0.209 299 L C 2.292 179.152 176.870 -0.018 0.000 1.094 299 L CA 1.634 56.459 54.840 -0.026 0.000 0.763 299 L CB -0.356 41.669 42.059 -0.056 0.000 0.908 299 L HN 0.133 nan 8.230 nan 0.000 0.437 300 Q N -0.769 119.030 119.800 -0.001 0.000 2.152 300 Q HA -0.176 4.164 4.340 0.000 0.000 0.206 300 Q C 2.092 178.093 176.000 0.003 0.000 0.985 300 Q CA 2.269 58.075 55.803 0.005 0.000 0.863 300 Q CB -0.493 28.252 28.738 0.012 0.000 0.904 300 Q HN 0.433 nan 8.270 nan 0.000 0.422 301 V N -0.268 119.647 119.914 0.002 0.000 2.295 301 V HA -0.250 3.870 4.120 0.000 0.000 0.246 301 V C 2.321 178.415 176.094 0.000 0.000 1.049 301 V CA 1.930 64.232 62.300 0.003 0.000 1.024 301 V CB -0.976 30.850 31.823 0.005 0.000 0.648 301 V HN 0.476 nan 8.190 nan 0.000 0.447 302 S N -0.489 115.208 115.700 -0.006 0.000 2.368 302 S HA -0.131 4.339 4.470 0.000 0.000 0.224 302 S C 1.956 176.551 174.600 -0.008 0.000 1.029 302 S CA 1.547 59.741 58.200 -0.011 0.000 0.988 302 S CB -0.363 62.823 63.200 -0.024 0.000 0.838 302 S HN 0.496 nan 8.310 nan 0.000 0.462 303 I N 2.022 122.587 120.570 -0.009 0.000 2.208 303 I HA -0.221 3.950 4.170 0.000 0.000 0.245 303 I C 2.264 178.385 176.117 0.005 0.000 1.097 303 I CA 1.244 62.542 61.300 -0.002 0.000 1.363 303 I CB -0.532 37.468 38.000 -0.001 0.000 1.051 303 I HN 0.327 nan 8.210 nan 0.000 0.413 304 N N 1.174 119.877 118.700 0.005 0.000 2.069 304 N HA -0.162 4.578 4.740 0.000 0.000 0.191 304 N C 1.890 177.404 175.510 0.007 0.000 1.031 304 N CA 1.747 54.801 53.050 0.007 0.000 0.852 304 N CB -0.531 37.960 38.487 0.007 0.000 1.018 304 N HN 0.371 nan 8.380 nan 0.000 0.423 305 A N 0.755 123.578 122.820 0.006 0.000 1.933 305 A HA -0.067 4.253 4.320 0.000 0.000 0.218 305 A C 2.334 179.923 177.584 0.007 0.000 1.175 305 A CA 0.950 52.991 52.037 0.006 0.000 0.628 305 A CB -0.629 18.374 19.000 0.005 0.000 0.814 305 A HN 0.222 nan 8.150 nan 0.000 0.444 306 I N -0.464 120.111 120.570 0.009 0.000 2.163 306 I HA -0.249 3.921 4.170 0.000 0.000 0.240 306 I C 2.403 178.531 176.117 0.019 0.000 1.081 306 I CA 1.551 62.861 61.300 0.016 0.000 1.353 306 I CB -0.242 37.774 38.000 0.025 0.000 1.054 306 I HN 0.218 nan 8.210 nan 0.000 0.407 307 K N 0.262 120.673 120.400 0.018 0.000 2.113 307 K HA -0.281 4.040 4.320 0.000 0.000 0.208 307 K C 1.709 178.317 176.600 0.013 0.000 1.047 307 K CA 2.152 58.449 56.287 0.016 0.000 0.928 307 K CB -0.331 32.177 32.500 0.013 0.000 0.716 307 K HN 0.346 nan 8.250 nan 0.000 0.446 308 D N 0.741 121.148 120.400 0.011 0.000 2.084 308 D HA -0.105 4.535 4.640 0.000 0.000 0.196 308 D C 1.859 178.165 176.300 0.010 0.000 0.985 308 D CA 0.834 54.840 54.000 0.010 0.000 0.826 308 D CB 0.045 40.851 40.800 0.009 0.000 0.978 308 D HN 0.023 nan 8.370 nan 0.000 0.456 309 L N 0.319 121.548 121.223 0.010 0.000 2.079 309 L HA -0.196 4.144 4.340 0.000 0.000 0.210 309 L C 2.145 179.021 176.870 0.010 0.000 1.081 309 L CA 0.952 55.797 54.840 0.009 0.000 0.752 309 L CB -0.546 41.516 42.059 0.005 0.000 0.896 309 L HN 0.159 nan 8.230 nan 0.000 0.433 310 N N 0.204 118.912 118.700 0.013 0.000 2.120 310 N HA -0.169 4.571 4.740 0.000 0.000 0.188 310 N C 1.724 177.242 175.510 0.012 0.000 1.024 310 N CA 1.250 54.309 53.050 0.015 0.000 0.852 310 N CB -0.132 38.368 38.487 0.022 0.000 1.003 310 N HN 0.368 nan 8.380 nan 0.000 0.424 311 K N 0.723 121.130 120.400 0.012 0.000 2.025 311 K HA 0.038 4.358 4.320 0.000 0.000 0.207 311 K C 2.140 178.747 176.600 0.012 0.000 1.049 311 K CA 1.252 57.545 56.287 0.011 0.000 0.933 311 K CB -0.209 32.297 32.500 0.009 0.000 0.714 311 K HN 0.106 nan 8.250 nan 0.000 0.438 312 A N 1.837 124.664 122.820 0.012 0.000 1.883 312 A HA -0.185 4.135 4.320 0.000 0.000 0.217 312 A C 2.446 180.040 177.584 0.017 0.000 1.186 312 A CA 2.087 54.132 52.037 0.013 0.000 0.624 312 A CB -0.883 18.124 19.000 0.011 0.000 0.822 312 A HN 0.356 nan 8.150 nan 0.000 0.444 313 A N -0.326 122.505 122.820 0.018 0.000 1.902 313 A HA 0.168 4.488 4.320 0.000 0.000 0.217 313 A C 2.507 180.110 177.584 0.031 0.000 1.181 313 A CA 2.103 54.157 52.037 0.027 0.000 0.623 313 A CB -1.005 18.009 19.000 0.024 0.000 0.818 313 A HN 1.099 nan 8.150 nan 0.000 0.443 314 A N -0.111 122.721 122.820 0.021 0.000 1.902 314 A HA -0.180 4.140 4.320 0.000 0.000 0.217 314 A C 1.906 179.503 177.584 0.022 0.000 1.181 314 A CA 1.741 53.789 52.037 0.019 0.000 0.623 314 A CB -0.529 18.477 19.000 0.010 0.000 0.818 314 A HN 0.642 nan 8.150 nan 0.000 0.443 315 E N -0.219 119.992 120.200 0.019 0.000 2.031 315 E HA -0.159 4.191 4.350 0.000 0.000 0.193 315 E C 1.888 178.501 176.600 0.021 0.000 0.994 315 E CA 1.344 57.754 56.400 0.017 0.000 0.800 315 E CB -0.348 29.360 29.700 0.014 0.000 0.752 315 E HN 0.660 nan 8.360 nan 0.000 0.447 316 I N 1.062 121.647 120.570 0.024 0.000 2.194 316 I HA -0.308 3.862 4.170 0.000 0.000 0.246 316 I C 2.239 178.376 176.117 0.034 0.000 1.093 316 I CA 1.137 62.453 61.300 0.025 0.000 1.355 316 I CB -0.197 37.819 38.000 0.027 0.000 1.046 316 I HN 0.140 nan 8.210 nan 0.000 0.413 317 L N 0.047 121.298 121.223 0.047 0.000 2.465 317 L HA 0.005 4.345 4.340 0.000 0.000 0.224 317 L C 1.190 178.088 176.870 0.046 0.000 1.145 317 L CA -0.096 54.783 54.840 0.064 0.000 0.834 317 L CB -0.377 41.737 42.059 0.092 0.000 0.944 317 L HN 0.231 nan 8.230 nan 0.000 0.451 318 A N 0.000 122.839 122.820 0.032 0.000 2.254 318 A HA 0.000 4.320 4.320 0.000 0.000 0.244 318 A CA 0.000 52.051 52.037 0.024 0.000 0.836 318 A CB 0.000 19.012 19.000 0.019 0.000 0.831 318 A HN 0.000 nan 8.150 nan 0.000 0.486