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 2rgz_1_B DATA FIRST_RESID 30 DATA SEQUENCE MADLSELLKE GTKEAHDRAE NTQFVKDFLK GNIKKELFKL ATTALYFTYS DATA SEQUENCE ALEEEMERNK DHPAFAPLYF PMELHRKEAL TKDMEYFFGE NWEEQVQAPK DATA SEQUENCE AAQKYVERIH YIGQNEPELL VAHAYTRYMG DLSGGQVLKK VAQRALKLPS DATA SEQUENCE TGEGTQFYLF ENVDNAQQFK QLYRARMNAL DLNMKTKERI VEEANKAFEY DATA SEQUENCE NMQIFNELDQ AGSTLARET 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 30 M HA 0.000 nan 4.480 nan 0.000 0.227 30 M C 0.000 176.293 176.300 -0.011 0.000 1.140 30 M CA 0.000 55.295 55.300 -0.009 0.000 0.988 30 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 31 A N 0.808 123.620 122.820 -0.014 0.000 2.586 31 A HA 0.687 5.007 4.320 0.001 0.000 0.290 31 A C -1.977 175.594 177.584 -0.022 0.000 1.086 31 A CA -0.627 51.400 52.037 -0.017 0.000 0.665 31 A CB 0.800 19.789 19.000 -0.017 0.000 1.279 31 A HN 0.327 nan 8.150 nan 0.000 0.423 32 D N 0.604 120.989 120.400 -0.025 0.000 2.424 32 D HA 0.283 4.924 4.640 0.001 0.000 0.244 32 D C 1.278 177.552 176.300 -0.043 0.000 1.134 32 D CA -0.157 53.824 54.000 -0.032 0.000 0.881 32 D CB 0.874 41.656 40.800 -0.031 0.000 1.191 32 D HN 0.474 nan 8.370 nan 0.000 0.445 33 L N 2.820 124.012 121.223 -0.051 0.000 2.131 33 L HA -0.174 4.167 4.340 0.001 0.000 0.210 33 L C 1.944 178.748 176.870 -0.110 0.000 1.092 33 L CA 1.680 56.479 54.840 -0.069 0.000 0.759 33 L CB -0.763 41.260 42.059 -0.060 0.000 0.903 33 L HN 0.501 nan 8.230 nan 0.000 0.435 34 S N -1.596 114.046 115.700 -0.098 0.000 2.440 34 S HA -0.214 4.257 4.470 0.001 0.000 0.238 34 S C 1.853 176.388 174.600 -0.109 0.000 1.010 34 S CA 1.335 59.466 58.200 -0.115 0.000 0.972 34 S CB -0.401 62.772 63.200 -0.045 0.000 0.774 34 S HN 0.619 nan 8.310 nan 0.000 0.501 35 E N 0.876 121.031 120.200 -0.075 0.000 2.290 35 E HA 0.323 4.674 4.350 0.001 0.000 0.197 35 E C 1.765 178.331 176.600 -0.058 0.000 0.948 35 E CA 0.156 56.525 56.400 -0.051 0.000 0.895 35 E CB -0.330 29.352 29.700 -0.030 0.000 0.865 35 E HN 0.491 nan 8.360 nan 0.000 0.486 36 L N 0.302 121.486 121.223 -0.066 0.000 2.131 36 L HA -0.161 4.179 4.340 0.001 0.000 0.210 36 L C 2.161 178.991 176.870 -0.067 0.000 1.092 36 L CA 0.818 55.625 54.840 -0.055 0.000 0.759 36 L CB -0.299 41.731 42.059 -0.049 0.000 0.903 36 L HN 0.232 nan 8.230 nan 0.000 0.435 37 L N -0.350 120.797 121.223 -0.126 0.000 1.988 37 L HA -0.252 4.089 4.340 0.001 0.000 0.207 37 L C 2.721 179.572 176.870 -0.032 0.000 1.071 37 L CA 1.480 56.234 54.840 -0.142 0.000 0.744 37 L CB -0.416 41.350 42.059 -0.489 0.000 0.893 37 L HN 0.189 nan 8.230 nan 0.000 0.433 38 K N 0.118 120.504 120.400 -0.022 0.000 1.991 38 K HA -0.235 4.086 4.320 0.001 0.000 0.212 38 K C 1.985 178.587 176.600 0.004 0.000 1.049 38 K CA 1.883 58.200 56.287 0.049 0.000 0.932 38 K CB -0.065 32.463 32.500 0.047 0.000 0.717 38 K HN 0.296 nan 8.250 nan 0.000 0.441 39 E N -0.790 119.402 120.200 -0.013 0.000 2.058 39 E HA -0.166 4.184 4.350 0.001 0.000 0.194 39 E C 2.042 178.628 176.600 -0.024 0.000 0.997 39 E CA 1.198 57.587 56.400 -0.017 0.000 0.801 39 E CB -0.240 29.450 29.700 -0.018 0.000 0.746 39 E HN 0.572 nan 8.360 nan 0.000 0.450 40 G N 0.903 109.688 108.800 -0.026 0.000 2.422 40 G HA2 -0.250 3.710 3.960 0.001 0.000 0.218 40 G HA3 -0.250 3.710 3.960 0.001 0.000 0.218 40 G C 1.672 176.546 174.900 -0.043 0.000 1.146 40 G CA 1.440 46.523 45.100 -0.029 0.000 0.769 40 G HN 0.374 nan 8.290 nan 0.000 0.547 41 T N -1.361 113.161 114.554 -0.054 0.000 3.144 41 T HA 0.217 4.568 4.350 0.001 0.000 0.249 41 T C 1.761 176.355 174.700 -0.176 0.000 1.089 41 T CA 0.781 62.798 62.100 -0.138 0.000 0.989 41 T CB 0.330 69.095 68.868 -0.172 0.000 0.992 41 T HN 0.398 nan 8.240 nan 0.000 0.540 42 K N 1.803 122.150 120.400 -0.088 0.000 2.037 42 K HA -0.336 3.985 4.320 0.001 0.000 0.229 42 K C 1.847 178.405 176.600 -0.070 0.000 1.040 42 K CA 2.485 58.737 56.287 -0.057 0.000 0.981 42 K CB -0.277 32.203 32.500 -0.033 0.000 0.749 42 K HN 0.303 nan 8.250 nan 0.000 0.451 43 E N -0.084 120.071 120.200 -0.076 0.000 2.204 43 E HA -0.170 4.180 4.350 0.001 0.000 0.195 43 E C 1.938 178.473 176.600 -0.109 0.000 0.990 43 E CA 1.139 57.500 56.400 -0.066 0.000 0.821 43 E CB -0.283 29.387 29.700 -0.050 0.000 0.750 43 E HN 0.538 nan 8.360 nan 0.000 0.477 44 A N 1.287 123.960 122.820 -0.246 0.000 1.841 44 A HA -0.176 4.145 4.320 0.001 0.000 0.214 44 A C 2.100 179.434 177.584 -0.417 0.000 1.195 44 A CA 1.427 53.197 52.037 -0.446 0.000 0.611 44 A CB -0.752 17.657 19.000 -0.985 0.000 0.835 44 A HN 0.260 nan 8.150 nan 0.000 0.443 45 H N -0.977 117.751 119.070 -0.571 0.000 2.556 45 H HA -0.012 4.544 4.556 0.001 0.000 0.268 45 H C 0.933 176.267 175.328 0.009 0.000 0.996 45 H CA 1.258 57.255 56.048 -0.086 0.000 1.157 45 H CB 0.078 29.840 29.762 0.000 0.000 1.355 45 H HN 0.486 nan 8.280 nan 0.000 0.597 46 D N -0.004 120.425 120.400 0.048 0.000 2.259 46 D HA 0.018 4.658 4.640 0.001 0.000 0.216 46 D C 1.463 177.783 176.300 0.033 0.000 0.961 46 D CA 0.461 54.493 54.000 0.055 0.000 0.878 46 D CB 0.252 41.065 40.800 0.022 0.000 1.009 46 D HN 0.162 nan 8.370 nan 0.000 0.490 47 R N -0.226 120.285 120.500 0.020 0.000 2.555 47 R HA 0.391 4.732 4.340 0.001 0.000 0.272 47 R C 0.612 176.959 176.300 0.079 0.000 1.089 47 R CA 0.082 56.206 56.100 0.040 0.000 1.126 47 R CB 0.705 31.025 30.300 0.034 0.000 1.250 47 R HN 0.062 nan 8.270 nan 0.000 0.551 48 A N 0.466 123.324 122.820 0.065 0.000 1.988 48 A HA 0.052 4.372 4.320 0.001 0.000 0.201 48 A C 1.459 179.034 177.584 -0.016 0.000 1.410 48 A CA -0.039 52.053 52.037 0.093 0.000 0.832 48 A CB 0.217 19.307 19.000 0.151 0.000 0.981 48 A HN 0.207 nan 8.150 nan 0.000 0.492 49 E N 1.051 121.213 120.200 -0.064 0.000 2.463 49 E HA -0.074 4.277 4.350 0.001 0.000 0.201 49 E C -0.414 176.169 176.600 -0.030 0.000 1.045 49 E CA 0.409 56.780 56.400 -0.048 0.000 0.872 49 E CB -0.100 29.606 29.700 0.010 0.000 0.797 49 E HN 0.414 nan 8.360 nan 0.000 0.538 50 N N 1.404 120.097 118.700 -0.012 0.000 2.918 50 N HA 0.077 4.817 4.740 0.001 0.000 0.270 50 N C -1.197 174.314 175.510 0.002 0.000 1.536 50 N CA 0.097 53.144 53.050 -0.004 0.000 0.877 50 N CB 1.443 39.938 38.487 0.013 0.000 1.190 50 N HN -0.055 nan 8.380 nan 0.000 0.492 51 T N -1.860 112.674 114.554 -0.033 0.000 3.050 51 T HA 0.112 4.462 4.350 0.001 0.000 0.310 51 T C 1.071 175.755 174.700 -0.027 0.000 0.978 51 T CA -0.600 61.492 62.100 -0.013 0.000 1.013 51 T CB 2.564 71.418 68.868 -0.023 0.000 1.000 51 T HN 0.030 nan 8.240 nan 0.000 0.447 52 Q N 1.692 121.508 119.800 0.027 0.000 2.191 52 Q HA -0.289 4.051 4.340 0.001 0.000 0.219 52 Q C 1.329 177.352 176.000 0.037 0.000 1.044 52 Q CA 2.535 58.361 55.803 0.039 0.000 0.933 52 Q CB -0.785 27.999 28.738 0.076 0.000 1.049 52 Q HN 0.813 nan 8.270 nan 0.000 0.424 53 F N -0.851 119.061 119.950 -0.062 0.000 2.161 53 F HA -0.154 4.374 4.527 0.001 0.000 0.300 53 F C 1.869 177.611 175.800 -0.097 0.000 1.089 53 F CA 1.530 59.498 58.000 -0.055 0.000 1.282 53 F CB -0.310 38.657 39.000 -0.054 0.000 1.010 53 F HN 0.037 nan 8.300 nan 0.000 0.485 54 V N 0.635 120.378 119.914 -0.285 0.000 2.270 54 V HA -0.285 3.835 4.120 0.001 0.000 0.245 54 V C 2.345 178.347 176.094 -0.153 0.000 1.043 54 V CA 2.241 64.355 62.300 -0.310 0.000 1.014 54 V CB -0.682 30.937 31.823 -0.339 0.000 0.645 54 V HN 0.233 nan 8.190 nan 0.000 0.447 55 K N 0.154 120.486 120.400 -0.112 0.000 2.063 55 K HA -0.218 4.102 4.320 0.001 0.000 0.208 55 K C 1.615 178.168 176.600 -0.080 0.000 1.048 55 K CA 1.922 58.168 56.287 -0.069 0.000 0.928 55 K CB -0.349 32.123 32.500 -0.046 0.000 0.713 55 K HN 0.426 nan 8.250 nan 0.000 0.442 56 D N -0.731 119.603 120.400 -0.110 0.000 2.378 56 D HA -0.044 4.597 4.640 0.001 0.000 0.227 56 D C 0.891 177.074 176.300 -0.194 0.000 1.012 56 D CA 0.576 54.496 54.000 -0.133 0.000 0.905 56 D CB 0.082 40.812 40.800 -0.117 0.000 0.895 56 D HN 0.128 nan 8.370 nan 0.000 0.532 57 F N -0.476 119.275 119.950 -0.331 0.000 2.536 57 F HA 0.082 4.609 4.527 0.001 0.000 0.278 57 F C 1.566 177.251 175.800 -0.191 0.000 0.945 57 F CA -0.132 57.677 58.000 -0.319 0.000 1.244 57 F CB 0.015 38.745 39.000 -0.451 0.000 1.118 57 F HN -0.237 nan 8.300 nan 0.000 0.725 58 L N 1.338 122.643 121.223 0.137 0.000 2.211 58 L HA -0.283 4.058 4.340 0.001 0.000 0.216 58 L C 1.835 178.679 176.870 -0.043 0.000 1.092 58 L CA 1.779 56.662 54.840 0.072 0.000 0.767 58 L CB -0.986 41.091 42.059 0.030 0.000 0.894 58 L HN 0.139 nan 8.230 nan 0.000 0.437 59 K N -1.815 118.525 120.400 -0.100 0.000 2.103 59 K HA 0.348 4.669 4.320 0.001 0.000 0.215 59 K C 1.361 177.845 176.600 -0.193 0.000 1.027 59 K CA 0.928 57.142 56.287 -0.122 0.000 0.953 59 K CB -0.312 32.128 32.500 -0.101 0.000 0.904 59 K HN 0.250 nan 8.250 nan 0.000 0.454 60 G N 0.248 108.909 108.800 -0.231 0.000 4.660 60 G HA2 -0.038 3.923 3.960 0.001 0.000 0.217 60 G HA3 -0.038 3.923 3.960 0.001 0.000 0.217 60 G C -0.703 174.052 174.900 -0.242 0.000 0.646 60 G CA -0.504 44.431 45.100 -0.274 0.000 0.852 60 G HN 0.061 nan 8.290 nan 0.000 0.640 61 N N 1.221 119.799 118.700 -0.204 0.000 2.645 61 N HA 0.562 5.303 4.740 0.001 0.000 0.233 61 N C -1.387 174.035 175.510 -0.146 0.000 1.058 61 N CA 0.106 53.069 53.050 -0.146 0.000 0.942 61 N CB 1.781 40.210 38.487 -0.096 0.000 1.210 61 N HN 0.270 nan 8.380 nan 0.000 0.512 62 I N 1.458 121.945 120.570 -0.139 0.000 2.775 62 I HA 0.214 4.384 4.170 0.001 0.000 0.295 62 I C -1.201 174.906 176.117 -0.017 0.000 1.287 62 I CA -0.709 60.554 61.300 -0.061 0.000 1.029 62 I CB 1.896 39.844 38.000 -0.086 0.000 1.282 62 I HN -0.028 nan 8.210 nan 0.000 0.426 63 K N 5.858 126.289 120.400 0.051 0.000 2.263 63 K HA 0.329 4.650 4.320 0.001 0.000 0.282 63 K C 0.918 177.562 176.600 0.074 0.000 1.089 63 K CA -0.270 56.044 56.287 0.046 0.000 0.907 63 K CB 0.892 33.421 32.500 0.049 0.000 1.148 63 K HN 0.500 nan 8.250 nan 0.000 0.470 64 K N 2.024 122.454 120.400 0.050 0.000 2.209 64 K HA -0.394 3.926 4.320 0.001 0.000 0.220 64 K C 0.870 177.499 176.600 0.049 0.000 1.002 64 K CA 2.138 58.470 56.287 0.075 0.000 0.947 64 K CB 0.109 32.672 32.500 0.104 0.000 0.891 64 K HN 0.544 nan 8.250 nan 0.000 0.476 65 E N 0.265 120.485 120.200 0.032 0.000 2.333 65 E HA -0.165 4.186 4.350 0.001 0.000 0.198 65 E C 1.810 178.425 176.600 0.025 0.000 1.007 65 E CA 0.789 57.184 56.400 -0.009 0.000 0.845 65 E CB -0.064 29.646 29.700 0.016 0.000 0.766 65 E HN 0.342 nan 8.360 nan 0.000 0.507 66 L N -0.583 120.694 121.223 0.090 0.000 2.145 66 L HA 0.031 4.371 4.340 0.001 0.000 0.201 66 L C 2.040 179.006 176.870 0.159 0.000 1.075 66 L CA 1.094 56.019 54.840 0.142 0.000 0.773 66 L CB -0.727 41.461 42.059 0.216 0.000 0.936 66 L HN -0.019 nan 8.230 nan 0.000 0.451 67 F N 0.727 120.691 119.950 0.024 0.000 2.236 67 F HA -0.244 4.284 4.527 0.001 0.000 0.302 67 F C 2.160 177.810 175.800 -0.250 0.000 1.073 67 F CA 1.730 59.721 58.000 -0.014 0.000 1.336 67 F CB -0.120 38.813 39.000 -0.111 0.000 1.040 67 F HN 0.095 nan 8.300 nan 0.000 0.507 68 K N -0.124 120.136 120.400 -0.234 0.000 2.155 68 K HA -0.068 4.253 4.320 0.001 0.000 0.203 68 K C 2.056 178.685 176.600 0.050 0.000 1.052 68 K CA 1.144 57.232 56.287 -0.331 0.000 0.948 68 K CB -0.175 31.970 32.500 -0.593 0.000 0.728 68 K HN 0.341 nan 8.250 nan 0.000 0.448 69 L N 0.620 121.874 121.223 0.052 0.000 2.027 69 L HA -0.163 4.178 4.340 0.001 0.000 0.206 69 L C 2.626 179.476 176.870 -0.034 0.000 1.074 69 L CA 1.131 56.020 54.840 0.082 0.000 0.745 69 L CB -0.611 41.476 42.059 0.047 0.000 0.898 69 L HN 0.189 nan 8.230 nan 0.000 0.433 70 A N -0.134 122.606 122.820 -0.133 0.000 1.865 70 A HA -0.250 4.071 4.320 0.001 0.000 0.217 70 A C 2.327 179.741 177.584 -0.284 0.000 1.191 70 A CA 2.611 54.513 52.037 -0.226 0.000 0.623 70 A CB -1.167 17.707 19.000 -0.210 0.000 0.826 70 A HN 0.413 nan 8.150 nan 0.000 0.444 71 T N -0.151 114.158 114.554 -0.409 0.000 2.778 71 T HA -0.142 4.209 4.350 0.001 0.000 0.269 71 T C 1.910 176.483 174.700 -0.213 0.000 1.050 71 T CA 1.948 63.798 62.100 -0.416 0.000 1.137 71 T CB -0.591 68.019 68.868 -0.430 0.000 0.860 71 T HN 0.590 nan 8.240 nan 0.000 0.468 72 T N 1.736 116.249 114.554 -0.069 0.000 2.777 72 T HA 0.047 4.398 4.350 0.001 0.000 0.266 72 T C 2.446 177.235 174.700 0.147 0.000 1.040 72 T CA 1.021 63.145 62.100 0.041 0.000 1.141 72 T CB -0.505 68.424 68.868 0.102 0.000 0.868 72 T HN 0.453 nan 8.240 nan 0.000 0.444 73 A N 1.452 124.306 122.820 0.056 0.000 1.883 73 A HA -0.021 4.299 4.320 0.001 0.000 0.217 73 A C 2.304 179.901 177.584 0.021 0.000 1.186 73 A CA 1.253 53.324 52.037 0.056 0.000 0.624 73 A CB -0.931 18.032 19.000 -0.062 0.000 0.822 73 A HN 0.466 nan 8.150 nan 0.000 0.444 74 L N -2.097 119.066 121.223 -0.100 0.000 2.042 74 L HA -0.233 4.107 4.340 0.001 0.000 0.210 74 L C 2.624 179.471 176.870 -0.039 0.000 1.076 74 L CA 2.023 56.789 54.840 -0.124 0.000 0.749 74 L CB -0.722 41.013 42.059 -0.541 0.000 0.893 74 L HN 0.618 nan 8.230 nan 0.000 0.432 75 Y N 0.196 120.367 120.300 -0.215 0.000 2.128 75 Y HA -0.299 4.252 4.550 0.001 0.000 0.284 75 Y C 2.227 177.970 175.900 -0.262 0.000 1.154 75 Y CA 1.611 59.552 58.100 -0.266 0.000 1.149 75 Y CB -0.366 37.849 38.460 -0.409 0.000 0.976 75 Y HN -0.025 nan 8.280 nan 0.000 0.505 76 F N -0.686 119.199 119.950 -0.108 0.000 2.234 76 F HA -0.105 4.422 4.527 0.001 0.000 0.296 76 F C 2.512 178.161 175.800 -0.251 0.000 1.089 76 F CA 1.681 59.568 58.000 -0.188 0.000 1.343 76 F CB -1.143 37.835 39.000 -0.037 0.000 1.040 76 F HN -0.091 nan 8.300 nan 0.000 0.498 77 T N -1.017 113.496 114.554 -0.068 0.000 2.674 77 T HA -0.215 4.135 4.350 0.001 0.000 0.265 77 T C 1.718 176.184 174.700 -0.390 0.000 1.039 77 T CA 1.620 63.542 62.100 -0.297 0.000 1.150 77 T CB -0.555 68.145 68.868 -0.279 0.000 0.864 77 T HN 0.163 nan 8.240 nan 0.000 0.427 78 Y N 0.867 120.993 120.300 -0.291 0.000 2.373 78 Y HA -0.004 4.547 4.550 0.001 0.000 0.293 78 Y C 2.962 178.708 175.900 -0.256 0.000 1.129 78 Y CA 0.778 58.735 58.100 -0.238 0.000 1.226 78 Y CB -0.425 37.944 38.460 -0.152 0.000 1.000 78 Y HN 0.164 nan 8.280 nan 0.000 0.549 79 S N -0.311 115.248 115.700 -0.235 0.000 2.383 79 S HA -0.183 4.288 4.470 0.001 0.000 0.227 79 S C 2.267 176.774 174.600 -0.154 0.000 1.026 79 S CA 1.057 59.099 58.200 -0.264 0.000 0.981 79 S CB -0.411 62.494 63.200 -0.492 0.000 0.818 79 S HN 0.444 nan 8.310 nan 0.000 0.472 80 A N 1.251 123.950 122.820 -0.203 0.000 1.854 80 A HA 0.100 4.421 4.320 0.001 0.000 0.214 80 A C 2.104 179.472 177.584 -0.361 0.000 1.192 80 A CA 1.414 53.272 52.037 -0.298 0.000 0.611 80 A CB -0.974 17.677 19.000 -0.581 0.000 0.832 80 A HN 0.531 nan 8.150 nan 0.000 0.442 81 L N 0.226 121.223 121.223 -0.377 0.000 2.042 81 L HA -0.156 4.185 4.340 0.001 0.000 0.210 81 L C 2.149 178.946 176.870 -0.123 0.000 1.076 81 L CA 2.338 57.005 54.840 -0.288 0.000 0.749 81 L CB -0.641 41.228 42.059 -0.317 0.000 0.893 81 L HN 0.532 nan 8.230 nan 0.000 0.432 82 E N -0.980 119.158 120.200 -0.104 0.000 2.106 82 E HA -0.236 4.114 4.350 0.001 0.000 0.192 82 E C 2.045 178.625 176.600 -0.033 0.000 0.984 82 E CA 1.067 57.385 56.400 -0.135 0.000 0.806 82 E CB -0.022 29.497 29.700 -0.302 0.000 0.750 82 E HN 0.583 nan 8.360 nan 0.000 0.458 83 E N 0.652 120.836 120.200 -0.026 0.000 2.072 83 E HA -0.203 4.148 4.350 0.001 0.000 0.191 83 E C 1.788 178.392 176.600 0.008 0.000 0.985 83 E CA 0.771 57.187 56.400 0.028 0.000 0.801 83 E CB 0.228 29.965 29.700 0.063 0.000 0.750 83 E HN 0.106 nan 8.360 nan 0.000 0.452 84 E N 0.217 120.386 120.200 -0.051 0.000 2.160 84 E HA -0.193 4.158 4.350 0.001 0.000 0.195 84 E C 2.038 178.528 176.600 -0.184 0.000 0.991 84 E CA 1.149 57.480 56.400 -0.115 0.000 0.810 84 E CB -0.224 29.361 29.700 -0.192 0.000 0.742 84 E HN 0.456 nan 8.360 nan 0.000 0.466 85 M N 0.105 119.620 119.600 -0.142 0.000 2.200 85 M HA -0.081 4.400 4.480 0.001 0.000 0.265 85 M C 2.131 178.476 176.300 0.075 0.000 1.066 85 M CA 0.907 56.123 55.300 -0.141 0.000 1.127 85 M CB -0.071 32.684 32.600 0.259 0.000 1.379 85 M HN -0.119 nan 8.290 nan 0.000 0.420 86 E N 1.010 121.302 120.200 0.152 0.000 2.077 86 E HA -0.189 4.161 4.350 0.001 0.000 0.193 86 E C 1.979 178.548 176.600 -0.052 0.000 0.989 86 E CA 1.298 57.754 56.400 0.093 0.000 0.800 86 E CB -0.241 29.559 29.700 0.167 0.000 0.746 86 E HN 0.391 nan 8.360 nan 0.000 0.452 87 R N 0.345 120.822 120.500 -0.038 0.000 2.081 87 R HA -0.050 4.290 4.340 0.001 0.000 0.235 87 R C 1.238 177.504 176.300 -0.057 0.000 1.131 87 R CA 1.270 57.341 56.100 -0.048 0.000 0.960 87 R CB -0.048 30.224 30.300 -0.047 0.000 0.856 87 R HN 0.095 nan 8.270 nan 0.000 0.436 88 N N 1.270 119.918 118.700 -0.088 0.000 2.314 88 N HA -0.047 4.693 4.740 0.001 0.000 0.200 88 N C 0.980 176.548 175.510 0.098 0.000 1.135 88 N CA 0.200 53.239 53.050 -0.018 0.000 0.835 88 N CB 0.500 38.885 38.487 -0.169 0.000 0.989 88 N HN 0.414 nan 8.380 nan 0.000 0.478 89 K N 0.604 120.964 120.400 -0.068 0.000 2.089 89 K HA -0.141 4.180 4.320 0.001 0.000 0.210 89 K C 0.342 176.898 176.600 -0.072 0.000 1.048 89 K CA 1.467 57.614 56.287 -0.233 0.000 0.926 89 K CB -0.013 32.042 32.500 -0.740 0.000 0.714 89 K HN -0.079 nan 8.250 nan 0.000 0.448 90 D N 0.195 120.574 120.400 -0.035 0.000 2.328 90 D HA -0.026 4.614 4.640 0.001 0.000 0.221 90 D C -0.201 176.118 176.300 0.032 0.000 1.072 90 D CA 0.193 54.185 54.000 -0.013 0.000 0.850 90 D CB -0.141 40.638 40.800 -0.035 0.000 0.922 90 D HN 0.313 nan 8.370 nan 0.000 0.516 91 H N 2.778 121.863 119.070 0.024 0.000 2.878 91 H HA 0.043 4.600 4.556 0.001 0.000 0.290 91 H C -1.378 173.983 175.328 0.054 0.000 1.065 91 H CA -1.394 54.680 56.048 0.044 0.000 1.477 91 H CB 1.635 31.440 29.762 0.070 0.000 1.484 91 H HN -0.117 nan 8.280 nan 0.000 0.504 92 P HA -0.175 nan 4.420 nan 0.000 0.219 92 P C 0.765 178.137 177.300 0.120 0.000 1.144 92 P CA 1.450 64.537 63.100 -0.021 0.000 0.806 92 P CB 0.152 31.788 31.700 -0.107 0.000 0.771 93 A N -3.110 119.951 122.820 0.402 0.000 2.275 93 A HA 0.191 4.511 4.320 0.001 0.000 0.212 93 A C 1.508 179.278 177.584 0.310 0.000 1.201 93 A CA 0.088 52.332 52.037 0.345 0.000 0.843 93 A CB -0.829 18.404 19.000 0.388 0.000 0.873 93 A HN 0.208 nan 8.150 nan 0.000 0.492 94 F N -1.918 118.135 119.950 0.173 0.000 2.835 94 F HA 0.367 4.894 4.527 0.001 0.000 0.341 94 F C 2.040 177.887 175.800 0.078 0.000 0.940 94 F CA 0.349 58.406 58.000 0.096 0.000 1.125 94 F CB -0.210 38.828 39.000 0.062 0.000 0.974 94 F HN 0.134 nan 8.300 nan 0.000 0.601 95 A N 1.690 124.534 122.820 0.040 0.000 1.954 95 A HA -0.225 4.096 4.320 0.001 0.000 0.222 95 A C -0.458 177.014 177.584 -0.187 0.000 1.199 95 A CA 2.548 54.556 52.037 -0.048 0.000 0.657 95 A CB -2.211 16.778 19.000 -0.017 0.000 0.823 95 A HN 0.382 nan 8.150 nan 0.000 0.463 96 P HA -0.028 nan 4.420 nan 0.000 0.228 96 P C 0.678 177.785 177.300 -0.321 0.000 1.151 96 P CA 0.774 63.731 63.100 -0.238 0.000 0.770 96 P CB -0.019 31.572 31.700 -0.182 0.000 0.786 97 L N -3.263 117.664 121.223 -0.494 0.000 2.769 97 L HA 0.199 4.540 4.340 0.001 0.000 0.240 97 L C 0.282 177.046 176.870 -0.176 0.000 1.163 97 L CA -0.532 54.079 54.840 -0.381 0.000 0.962 97 L CB -0.185 41.511 42.059 -0.605 0.000 1.258 97 L HN -0.046 nan 8.230 nan 0.000 0.513 98 Y N 0.749 120.788 120.300 -0.435 0.000 2.504 98 Y HA 0.269 4.819 4.550 0.001 0.000 0.351 98 Y C -0.547 175.119 175.900 -0.391 0.000 0.988 98 Y CA -0.295 57.716 58.100 -0.149 0.000 1.239 98 Y CB 0.244 38.677 38.460 -0.045 0.000 1.128 98 Y HN -0.011 nan 8.280 nan 0.000 0.525 99 F N 8.919 128.688 119.950 -0.301 0.000 2.622 99 F HA 0.299 4.827 4.527 0.001 0.000 0.338 99 F C -1.758 173.658 175.800 -0.639 0.000 1.334 99 F CA -2.070 55.745 58.000 -0.307 0.000 1.179 99 F CB 0.765 39.793 39.000 0.047 0.000 1.471 99 F HN 0.432 nan 8.300 nan 0.000 0.576 100 P HA -0.206 nan 4.420 nan 0.000 0.214 100 P C 1.535 178.472 177.300 -0.605 0.000 1.163 100 P CA 1.686 63.974 63.100 -1.353 0.000 0.883 100 P CB 0.306 31.454 31.700 -0.919 0.000 0.788 101 M N -0.899 118.528 119.600 -0.288 0.000 2.686 101 M HA -0.015 4.466 4.480 0.001 0.000 0.246 101 M C 0.925 177.189 176.300 -0.059 0.000 1.096 101 M CA 1.283 56.517 55.300 -0.110 0.000 1.076 101 M CB -1.188 31.381 32.600 -0.051 0.000 1.504 101 M HN 0.013 nan 8.290 nan 0.000 0.524 102 E N -0.729 119.427 120.200 -0.074 0.000 2.414 102 E HA 0.208 4.559 4.350 0.001 0.000 0.208 102 E C 1.754 178.299 176.600 -0.091 0.000 0.820 102 E CA 0.296 56.620 56.400 -0.125 0.000 1.143 102 E CB 0.304 29.847 29.700 -0.261 0.000 1.150 102 E HN 0.301 nan 8.360 nan 0.000 0.540 103 L N -0.116 121.081 121.223 -0.042 0.000 2.500 103 L HA 0.238 4.579 4.340 0.001 0.000 0.219 103 L C 0.515 177.619 176.870 0.389 0.000 1.057 103 L CA -0.024 54.885 54.840 0.115 0.000 0.854 103 L CB -0.055 41.904 42.059 -0.167 0.000 1.078 103 L HN 0.130 nan 8.230 nan 0.000 0.480 104 H N 1.002 120.132 119.070 0.100 0.000 3.016 104 H HA 0.012 4.569 4.556 0.001 0.000 0.345 104 H C 0.384 175.802 175.328 0.149 0.000 1.066 104 H CA -0.264 55.898 56.048 0.191 0.000 1.390 104 H CB 0.966 30.789 29.762 0.101 0.000 1.344 104 H HN 0.051 nan 8.280 nan 0.000 0.605 105 R N 2.562 123.212 120.500 0.249 0.000 2.487 105 R HA 0.036 4.377 4.340 0.001 0.000 0.272 105 R C 1.658 177.982 176.300 0.041 0.000 0.928 105 R CA -0.146 55.959 56.100 0.009 0.000 1.077 105 R CB -0.145 30.023 30.300 -0.221 0.000 1.265 105 R HN 0.573 nan 8.270 nan 0.000 0.537 106 K N 2.049 122.501 120.400 0.087 0.000 1.980 106 K HA -0.244 4.076 4.320 0.001 0.000 0.223 106 K C 1.722 178.410 176.600 0.147 0.000 1.052 106 K CA 2.210 58.551 56.287 0.089 0.000 0.974 106 K CB -0.071 32.463 32.500 0.057 0.000 0.734 106 K HN 0.134 nan 8.250 nan 0.000 0.447 107 E N -0.305 119.975 120.200 0.134 0.000 2.113 107 E HA -0.332 4.018 4.350 0.001 0.000 0.210 107 E C 1.734 178.398 176.600 0.107 0.000 1.040 107 E CA 1.837 58.311 56.400 0.123 0.000 0.847 107 E CB -0.270 29.489 29.700 0.097 0.000 0.755 107 E HN 0.478 nan 8.360 nan 0.000 0.459 108 A N 0.758 123.617 122.820 0.065 0.000 1.841 108 A HA -0.201 4.120 4.320 0.001 0.000 0.216 108 A C 2.300 179.923 177.584 0.066 0.000 1.199 108 A CA 1.728 53.785 52.037 0.034 0.000 0.621 108 A CB -0.983 17.989 19.000 -0.046 0.000 0.835 108 A HN 0.360 nan 8.150 nan 0.000 0.445 109 L N -0.485 120.784 121.223 0.076 0.000 2.043 109 L HA -0.222 4.118 4.340 0.001 0.000 0.212 109 L C 2.750 179.677 176.870 0.094 0.000 1.075 109 L CA 1.889 56.761 54.840 0.055 0.000 0.752 109 L CB -0.908 41.172 42.059 0.035 0.000 0.891 109 L HN 0.415 nan 8.230 nan 0.000 0.432 110 T N -0.830 113.859 114.554 0.225 0.000 2.822 110 T HA -0.231 4.119 4.350 0.001 0.000 0.270 110 T C 1.840 176.676 174.700 0.228 0.000 1.064 110 T CA 1.350 63.616 62.100 0.277 0.000 1.131 110 T CB -0.095 68.949 68.868 0.294 0.000 0.858 110 T HN 0.355 nan 8.240 nan 0.000 0.483 111 K N 0.351 120.830 120.400 0.131 0.000 2.202 111 K HA 0.026 4.347 4.320 0.001 0.000 0.201 111 K C 1.605 178.242 176.600 0.063 0.000 1.051 111 K CA 0.713 57.065 56.287 0.108 0.000 0.977 111 K CB 0.146 32.702 32.500 0.093 0.000 0.792 111 K HN 0.138 nan 8.250 nan 0.000 0.469 112 D N 0.559 120.987 120.400 0.047 0.000 2.371 112 D HA -0.064 4.576 4.640 0.001 0.000 0.221 112 D C 1.346 177.711 176.300 0.108 0.000 0.986 112 D CA 0.887 54.955 54.000 0.112 0.000 0.899 112 D CB 0.240 41.117 40.800 0.129 0.000 0.902 112 D HN 0.167 nan 8.370 nan 0.000 0.530 113 M N -0.525 118.941 119.600 -0.223 0.000 2.382 113 M HA 0.076 4.557 4.480 0.001 0.000 0.247 113 M C 1.474 177.263 176.300 -0.851 0.000 1.104 113 M CA 0.303 55.174 55.300 -0.714 0.000 1.030 113 M CB 0.588 32.064 32.600 -1.874 0.000 1.424 113 M HN -0.157 nan 8.290 nan 0.000 0.486 114 E N 0.508 120.540 120.200 -0.280 0.000 2.021 114 E HA -0.137 4.213 4.350 0.001 0.000 0.189 114 E C 1.720 178.316 176.600 -0.006 0.000 0.980 114 E CA 1.338 57.735 56.400 -0.006 0.000 0.803 114 E CB -0.250 29.539 29.700 0.149 0.000 0.766 114 E HN 0.330 nan 8.360 nan 0.000 0.449 115 Y N -0.250 119.972 120.300 -0.131 0.000 2.151 115 Y HA -0.266 4.285 4.550 0.001 0.000 0.284 115 Y C 1.641 177.341 175.900 -0.333 0.000 1.166 115 Y CA 1.755 59.707 58.100 -0.247 0.000 1.163 115 Y CB -0.284 37.953 38.460 -0.371 0.000 0.974 115 Y HN 0.072 nan 8.280 nan 0.000 0.511 116 F N -1.784 118.229 119.950 0.104 0.000 2.085 116 F HA -0.052 4.475 4.527 0.001 0.000 0.284 116 F C 1.976 177.645 175.800 -0.218 0.000 1.127 116 F CA 1.395 59.351 58.000 -0.074 0.000 1.164 116 F CB -1.264 37.614 39.000 -0.204 0.000 1.035 116 F HN -0.181 nan 8.300 nan 0.000 0.481 117 F N 0.223 120.204 119.950 0.051 0.000 2.699 117 F HA 0.253 4.780 4.527 0.001 0.000 0.298 117 F C 1.555 177.413 175.800 0.097 0.000 1.154 117 F CA 0.877 58.902 58.000 0.042 0.000 1.457 117 F CB -0.771 38.231 39.000 0.003 0.000 1.106 117 F HN 0.205 nan 8.300 nan 0.000 0.585 118 G N 0.108 109.012 108.800 0.172 0.000 2.709 118 G HA2 -0.279 3.681 3.960 0.001 0.000 0.228 118 G HA3 -0.279 3.681 3.960 0.001 0.000 0.228 118 G C 0.615 175.701 174.900 0.311 0.000 1.215 118 G CA 0.209 45.414 45.100 0.176 0.000 1.003 118 G HN 0.280 nan 8.290 nan 0.000 0.584 119 E N -0.599 119.790 120.200 0.316 0.000 2.538 119 E HA 0.148 4.499 4.350 0.001 0.000 0.188 119 E C 1.217 177.932 176.600 0.192 0.000 1.014 119 E CA -0.052 56.518 56.400 0.283 0.000 1.140 119 E CB 0.127 29.900 29.700 0.122 0.000 1.262 119 E HN 0.282 nan 8.360 nan 0.000 0.488 120 N N 2.403 121.161 118.700 0.097 0.000 2.482 120 N HA -0.041 4.700 4.740 0.001 0.000 0.220 120 N C 0.900 176.396 175.510 -0.023 0.000 1.255 120 N CA 0.325 53.359 53.050 -0.027 0.000 0.850 120 N CB -0.100 38.385 38.487 -0.003 0.000 1.127 120 N HN 0.474 nan 8.380 nan 0.000 0.475 121 W N 0.234 121.537 121.300 0.006 0.000 2.465 121 W HA -0.037 4.624 4.660 0.001 0.000 0.268 121 W C 1.124 177.579 176.519 -0.105 0.000 1.242 121 W CA 0.143 57.476 57.345 -0.019 0.000 1.248 121 W CB -0.574 28.910 29.460 0.040 0.000 1.118 121 W HN 0.031 nan 8.180 nan 0.000 0.587 122 E N 1.498 121.195 120.200 -0.839 0.000 2.118 122 E HA -0.217 4.133 4.350 0.001 0.000 0.195 122 E C 1.814 178.241 176.600 -0.289 0.000 0.992 122 E CA 2.256 58.188 56.400 -0.780 0.000 0.804 122 E CB -0.330 28.872 29.700 -0.828 0.000 0.741 122 E HN 0.440 nan 8.360 nan 0.000 0.458 123 E N -0.549 119.532 120.200 -0.199 0.000 2.435 123 E HA -0.102 4.249 4.350 0.001 0.000 0.195 123 E C 1.822 178.398 176.600 -0.039 0.000 1.029 123 E CA 0.649 56.992 56.400 -0.094 0.000 0.865 123 E CB 0.096 29.749 29.700 -0.078 0.000 0.833 123 E HN 0.481 nan 8.360 nan 0.000 0.510 124 Q N 0.629 120.418 119.800 -0.017 0.000 2.387 124 Q HA 0.048 4.389 4.340 0.001 0.000 0.208 124 Q C 1.174 177.181 176.000 0.012 0.000 0.935 124 Q CA 0.216 56.032 55.803 0.021 0.000 0.891 124 Q CB -0.210 28.571 28.738 0.073 0.000 1.007 124 Q HN 0.142 nan 8.270 nan 0.000 0.548 125 V N 0.933 120.845 119.914 -0.004 0.000 2.572 125 V HA 0.254 4.375 4.120 0.001 0.000 0.291 125 V C -0.532 175.605 176.094 0.072 0.000 1.039 125 V CA -0.567 61.713 62.300 -0.035 0.000 1.055 125 V CB 0.799 32.516 31.823 -0.177 0.000 0.969 125 V HN 0.253 nan 8.190 nan 0.000 0.482 126 Q N 3.083 122.882 119.800 -0.002 0.000 2.301 126 Q HA 0.719 5.060 4.340 0.001 0.000 0.267 126 Q C -0.029 175.800 176.000 -0.284 0.000 1.035 126 Q CA -0.749 54.973 55.803 -0.135 0.000 0.856 126 Q CB 2.180 30.843 28.738 -0.126 0.000 1.337 126 Q HN 1.106 nan 8.270 nan 0.000 0.450 127 A N 3.740 126.066 122.820 -0.823 0.000 2.515 127 A HA 0.243 4.563 4.320 0.001 0.000 0.263 127 A C -1.984 175.407 177.584 -0.322 0.000 1.096 127 A CA -0.874 50.624 52.037 -0.898 0.000 0.769 127 A CB -0.581 17.687 19.000 -1.220 0.000 1.040 127 A HN 0.391 nan 8.150 nan 0.000 0.505 128 P HA 0.071 nan 4.420 nan 0.000 0.268 128 P C 0.157 177.396 177.300 -0.102 0.000 1.208 128 P CA -0.126 62.923 63.100 -0.085 0.000 0.777 128 P CB 0.706 32.383 31.700 -0.038 0.000 0.875 129 K N 2.035 122.388 120.400 -0.079 0.000 2.103 129 K HA -0.122 4.199 4.320 0.001 0.000 0.207 129 K C 2.112 178.673 176.600 -0.065 0.000 1.048 129 K CA 2.214 58.458 56.287 -0.072 0.000 0.930 129 K CB -1.160 31.311 32.500 -0.049 0.000 0.716 129 K HN 0.532 nan 8.250 nan 0.000 0.444 130 A N 0.151 122.935 122.820 -0.059 0.000 2.119 130 A HA 0.113 4.434 4.320 0.001 0.000 0.217 130 A C 2.124 179.662 177.584 -0.077 0.000 1.153 130 A CA 1.483 53.487 52.037 -0.054 0.000 0.692 130 A CB -0.429 18.536 19.000 -0.059 0.000 0.799 130 A HN 0.274 nan 8.150 nan 0.000 0.458 131 A N -1.283 121.489 122.820 -0.080 0.000 1.997 131 A HA 0.082 4.403 4.320 0.001 0.000 0.212 131 A C 2.028 179.545 177.584 -0.112 0.000 1.178 131 A CA 1.373 53.368 52.037 -0.070 0.000 0.698 131 A CB -0.251 18.728 19.000 -0.035 0.000 0.842 131 A HN 0.415 nan 8.150 nan 0.000 0.458 132 Q N 0.717 120.439 119.800 -0.131 0.000 2.167 132 Q HA -0.093 4.247 4.340 0.001 0.000 0.202 132 Q C 1.744 177.660 176.000 -0.141 0.000 0.970 132 Q CA 1.907 57.622 55.803 -0.146 0.000 0.855 132 Q CB -0.295 28.356 28.738 -0.145 0.000 0.911 132 Q HN 0.679 nan 8.270 nan 0.000 0.438 133 K N -1.038 119.276 120.400 -0.144 0.000 1.973 133 K HA -0.161 4.160 4.320 0.001 0.000 0.210 133 K C 2.019 178.390 176.600 -0.381 0.000 1.045 133 K CA 1.323 57.505 56.287 -0.174 0.000 0.937 133 K CB -0.574 31.869 32.500 -0.095 0.000 0.721 133 K HN 0.182 nan 8.250 nan 0.000 0.438 134 Y N 2.267 122.098 120.300 -0.783 0.000 2.193 134 Y HA -0.258 4.292 4.550 0.001 0.000 0.285 134 Y C 1.992 177.538 175.900 -0.590 0.000 1.166 134 Y CA 0.772 58.245 58.100 -1.044 0.000 1.181 134 Y CB -0.632 37.410 38.460 -0.696 0.000 0.976 134 Y HN -0.195 nan 8.280 nan 0.000 0.520 135 V N 0.387 120.077 119.914 -0.375 0.000 2.216 135 V HA -0.316 3.804 4.120 0.001 0.000 0.243 135 V C 2.244 178.177 176.094 -0.268 0.000 1.044 135 V CA 2.266 64.338 62.300 -0.380 0.000 0.995 135 V CB -0.748 30.955 31.823 -0.201 0.000 0.633 135 V HN 0.307 nan 8.190 nan 0.000 0.446 136 E N -0.405 119.728 120.200 -0.112 0.000 2.197 136 E HA -0.360 3.991 4.350 0.001 0.000 0.205 136 E C 2.300 178.897 176.600 -0.004 0.000 1.029 136 E CA 1.902 58.301 56.400 -0.000 0.000 0.828 136 E CB -0.221 29.469 29.700 -0.017 0.000 0.737 136 E HN 0.325 nan 8.360 nan 0.000 0.464 137 R N 1.072 121.520 120.500 -0.087 0.000 2.066 137 R HA -0.084 4.257 4.340 0.001 0.000 0.232 137 R C 1.996 178.252 176.300 -0.074 0.000 1.131 137 R CA 1.344 57.447 56.100 0.004 0.000 0.955 137 R CB -0.486 29.843 30.300 0.049 0.000 0.851 137 R HN 0.186 nan 8.270 nan 0.000 0.432 138 I N 0.283 120.634 120.570 -0.366 0.000 2.335 138 I HA -0.285 3.886 4.170 0.001 0.000 0.251 138 I C 1.791 177.674 176.117 -0.389 0.000 1.129 138 I CA 1.212 62.194 61.300 -0.530 0.000 1.402 138 I CB -0.432 37.098 38.000 -0.782 0.000 1.069 138 I HN 0.312 nan 8.210 nan 0.000 0.424 139 H N -0.974 118.010 119.070 -0.142 0.000 2.470 139 H HA -0.126 4.430 4.556 0.001 0.000 0.289 139 H C 1.891 177.185 175.328 -0.056 0.000 1.033 139 H CA 1.165 57.153 56.048 -0.100 0.000 1.331 139 H CB -0.245 29.471 29.762 -0.077 0.000 1.414 139 H HN 0.382 nan 8.280 nan 0.000 0.545 140 Y N 1.725 122.031 120.300 0.010 0.000 2.084 140 Y HA -0.202 4.348 4.550 0.000 0.000 0.279 140 Y C 2.333 178.230 175.900 -0.004 0.000 1.119 140 Y CA 1.039 59.145 58.100 0.011 0.000 1.101 140 Y CB -0.673 37.799 38.460 0.019 0.000 0.989 140 Y HN -0.098 nan 8.280 nan 0.000 0.484 141 I N 1.004 121.430 120.570 -0.239 0.000 2.091 141 I HA -0.348 3.822 4.170 0.001 0.000 0.240 141 I C 2.719 178.666 176.117 -0.284 0.000 1.046 141 I CA 2.029 63.170 61.300 -0.264 0.000 1.306 141 I CB -2.078 35.934 38.000 0.019 0.000 1.018 141 I HN 0.506 nan 8.210 nan 0.000 0.404 142 G N -0.406 108.262 108.800 -0.220 0.000 2.450 142 G HA2 -0.262 3.699 3.960 0.001 0.000 0.220 142 G HA3 -0.262 3.699 3.960 0.001 0.000 0.220 142 G C 1.605 176.384 174.900 -0.201 0.000 1.130 142 G CA 0.619 45.587 45.100 -0.219 0.000 0.760 142 G HN 0.510 nan 8.290 nan 0.000 0.557 143 Q N -0.648 119.031 119.800 -0.202 0.000 2.250 143 Q HA 0.105 4.445 4.340 0.001 0.000 0.200 143 Q C 1.992 177.863 176.000 -0.215 0.000 0.941 143 Q CA 0.733 56.437 55.803 -0.164 0.000 0.872 143 Q CB 0.216 28.894 28.738 -0.101 0.000 0.965 143 Q HN 0.413 nan 8.270 nan 0.000 0.480 144 N N -0.227 118.231 118.700 -0.403 0.000 2.503 144 N HA 0.044 4.784 4.740 0.001 0.000 0.210 144 N C -0.181 175.150 175.510 -0.299 0.000 1.077 144 N CA 0.429 53.251 53.050 -0.380 0.000 0.855 144 N CB 0.808 38.962 38.487 -0.555 0.000 1.323 144 N HN 0.086 nan 8.380 nan 0.000 0.452 145 E N 1.757 121.737 120.200 -0.367 0.000 3.568 145 E HA 0.170 4.520 4.350 0.001 0.000 0.213 145 E C -1.862 174.649 176.600 -0.147 0.000 1.197 145 E CA -1.475 54.827 56.400 -0.163 0.000 1.126 145 E CB 1.552 31.221 29.700 -0.053 0.000 1.285 145 E HN 0.159 nan 8.360 nan 0.000 0.418 146 P HA -0.257 nan 4.420 nan 0.000 0.217 146 P C 1.150 178.338 177.300 -0.186 0.000 1.148 146 P CA 1.303 64.222 63.100 -0.301 0.000 0.828 146 P CB 0.309 31.637 31.700 -0.619 0.000 0.783 147 E N 0.549 120.691 120.200 -0.096 0.000 2.463 147 E HA -0.125 4.226 4.350 0.001 0.000 0.201 147 E C 1.662 178.301 176.600 0.066 0.000 1.045 147 E CA 0.748 57.163 56.400 0.025 0.000 0.872 147 E CB -0.976 28.762 29.700 0.064 0.000 0.797 147 E HN 0.376 nan 8.360 nan 0.000 0.538 148 L N -0.030 121.227 121.223 0.056 0.000 2.664 148 L HA 0.124 4.464 4.340 0.001 0.000 0.233 148 L C 1.998 178.962 176.870 0.155 0.000 1.113 148 L CA -0.250 54.651 54.840 0.102 0.000 0.896 148 L CB -0.018 42.107 42.059 0.109 0.000 1.163 148 L HN 0.051 nan 8.230 nan 0.000 0.497 149 L N 0.112 121.410 121.223 0.125 0.000 2.187 149 L HA -0.164 4.177 4.340 0.001 0.000 0.213 149 L C 2.347 179.413 176.870 0.327 0.000 1.100 149 L CA 1.542 56.463 54.840 0.135 0.000 0.765 149 L CB -0.413 41.533 42.059 -0.188 0.000 0.904 149 L HN 0.110 nan 8.230 nan 0.000 0.437 150 V N -0.408 119.743 119.914 0.394 0.000 2.407 150 V HA -0.260 3.860 4.120 0.001 0.000 0.248 150 V C 2.579 178.902 176.094 0.380 0.000 1.055 150 V CA 1.777 64.346 62.300 0.449 0.000 1.049 150 V CB -0.587 31.410 31.823 0.290 0.000 0.662 150 V HN 0.560 nan 8.190 nan 0.000 0.455 151 A N -0.865 122.098 122.820 0.238 0.000 1.908 151 A HA -0.271 4.049 4.320 0.001 0.000 0.218 151 A C 2.107 179.788 177.584 0.161 0.000 1.181 151 A CA 2.045 54.181 52.037 0.164 0.000 0.627 151 A CB -0.961 18.037 19.000 -0.003 0.000 0.818 151 A HN 0.780 nan 8.150 nan 0.000 0.445 152 H N -0.708 118.535 119.070 0.288 0.000 2.428 152 H HA 0.060 4.616 4.556 0.001 0.000 0.296 152 H C 2.538 178.021 175.328 0.259 0.000 1.062 152 H CA 1.245 57.440 56.048 0.244 0.000 1.350 152 H CB -0.383 29.465 29.762 0.144 0.000 1.403 152 H HN 0.546 nan 8.280 nan 0.000 0.533 153 A N 0.811 123.927 122.820 0.493 0.000 1.898 153 A HA -0.216 4.105 4.320 0.001 0.000 0.216 153 A C 2.250 180.150 177.584 0.525 0.000 1.181 153 A CA 1.384 53.798 52.037 0.628 0.000 0.620 153 A CB -0.975 18.495 19.000 0.784 0.000 0.819 153 A HN 0.466 nan 8.150 nan 0.000 0.442 154 Y N 1.240 121.779 120.300 0.398 0.000 2.293 154 Y HA -0.119 4.432 4.550 0.001 0.000 0.291 154 Y C 2.406 178.442 175.900 0.226 0.000 1.137 154 Y CA 2.010 60.298 58.100 0.313 0.000 1.202 154 Y CB -0.571 38.083 38.460 0.323 0.000 0.990 154 Y HN 0.283 nan 8.280 nan 0.000 0.537 155 T N 0.706 115.313 114.554 0.089 0.000 2.857 155 T HA -0.067 4.283 4.350 0.001 0.000 0.266 155 T C 1.890 176.491 174.700 -0.165 0.000 1.048 155 T CA 1.236 63.303 62.100 -0.055 0.000 1.139 155 T CB 0.015 68.920 68.868 0.063 0.000 0.874 155 T HN 0.208 nan 8.240 nan 0.000 0.455 156 R N -0.403 120.040 120.500 -0.096 0.000 2.056 156 R HA 0.189 4.529 4.340 0.001 0.000 0.215 156 R C 2.288 178.538 176.300 -0.084 0.000 1.205 156 R CA 0.792 56.798 56.100 -0.156 0.000 1.020 156 R CB -0.946 29.107 30.300 -0.412 0.000 0.911 156 R HN 0.390 nan 8.270 nan 0.000 0.451 157 Y N 1.025 121.394 120.300 0.116 0.000 2.070 157 Y HA -0.162 4.388 4.550 0.001 0.000 0.280 157 Y C 2.423 178.262 175.900 -0.101 0.000 1.148 157 Y CA 1.257 59.405 58.100 0.080 0.000 1.125 157 Y CB -0.505 37.995 38.460 0.067 0.000 0.975 157 Y HN -0.081 nan 8.280 nan 0.000 0.492 158 M N -0.202 119.356 119.600 -0.071 0.000 2.426 158 M HA -0.138 4.342 4.480 0.001 0.000 0.261 158 M C 2.098 178.324 176.300 -0.123 0.000 1.068 158 M CA 1.425 56.616 55.300 -0.180 0.000 1.066 158 M CB -1.632 30.810 32.600 -0.263 0.000 1.399 158 M HN 0.465 nan 8.290 nan 0.000 0.449 159 G N -0.337 108.413 108.800 -0.083 0.000 2.486 159 G HA2 -0.110 3.851 3.960 0.001 0.000 0.210 159 G HA3 -0.110 3.851 3.960 0.001 0.000 0.210 159 G C 1.134 176.082 174.900 0.080 0.000 1.168 159 G CA 0.118 45.221 45.100 0.003 0.000 0.820 159 G HN 0.332 nan 8.290 nan 0.000 0.544 160 D N 1.186 121.659 120.400 0.122 0.000 2.106 160 D HA -0.123 4.517 4.640 0.001 0.000 0.191 160 D C 2.582 178.976 176.300 0.157 0.000 0.997 160 D CA 0.682 54.805 54.000 0.206 0.000 0.834 160 D CB -0.391 40.610 40.800 0.334 0.000 0.956 160 D HN 0.249 nan 8.370 nan 0.000 0.448 161 L N 0.626 121.824 121.223 -0.042 0.000 2.187 161 L HA -0.118 4.222 4.340 0.001 0.000 0.213 161 L C 0.892 177.736 176.870 -0.043 0.000 1.100 161 L CA 0.641 55.362 54.840 -0.198 0.000 0.765 161 L CB -0.245 41.621 42.059 -0.322 0.000 0.904 161 L HN -0.180 nan 8.230 nan 0.000 0.437 162 S N 0.316 116.025 115.700 0.015 0.000 2.411 162 S HA 0.408 4.878 4.470 0.001 0.000 0.304 162 S C 0.918 175.562 174.600 0.073 0.000 1.098 162 S CA 0.208 58.433 58.200 0.042 0.000 1.068 162 S CB 0.773 64.004 63.200 0.051 0.000 1.032 162 S HN 0.527 nan 8.310 nan 0.000 0.511 163 G N 2.860 111.697 108.800 0.062 0.000 2.198 163 G HA2 -0.229 3.731 3.960 0.001 0.000 0.257 163 G HA3 -0.229 3.731 3.960 0.001 0.000 0.257 163 G C 0.808 175.755 174.900 0.077 0.000 1.042 163 G CA 0.095 45.233 45.100 0.064 0.000 0.791 163 G HN 0.872 nan 8.290 nan 0.000 0.502 164 G N -0.358 108.510 108.800 0.114 0.000 2.394 164 G HA2 0.014 3.975 3.960 0.001 0.000 0.214 164 G HA3 0.014 3.975 3.960 0.001 0.000 0.214 164 G C 1.519 176.485 174.900 0.111 0.000 1.176 164 G CA 1.562 46.763 45.100 0.169 0.000 0.786 164 G HN 0.594 nan 8.290 nan 0.000 0.533 165 Q N 0.420 120.281 119.800 0.101 0.000 2.133 165 Q HA -0.141 4.199 4.340 0.001 0.000 0.208 165 Q C 2.713 178.727 176.000 0.023 0.000 0.991 165 Q CA 1.816 57.662 55.803 0.072 0.000 0.867 165 Q CB -0.895 27.877 28.738 0.056 0.000 0.911 165 Q HN 0.365 nan 8.270 nan 0.000 0.417 166 V N 0.620 120.538 119.914 0.006 0.000 2.255 166 V HA -0.291 3.829 4.120 0.001 0.000 0.247 166 V C 2.174 178.232 176.094 -0.060 0.000 1.051 166 V CA 1.872 64.162 62.300 -0.017 0.000 1.018 166 V CB -0.786 31.035 31.823 -0.002 0.000 0.641 166 V HN 0.333 nan 8.190 nan 0.000 0.445 167 L N -0.231 120.915 121.223 -0.128 0.000 2.021 167 L HA -0.304 4.036 4.340 0.001 0.000 0.215 167 L C 2.575 179.268 176.870 -0.295 0.000 1.074 167 L CA 2.330 57.008 54.840 -0.270 0.000 0.760 167 L CB -0.723 40.869 42.059 -0.779 0.000 0.889 167 L HN 0.352 nan 8.230 nan 0.000 0.433 168 K N 0.815 121.064 120.400 -0.252 0.000 1.969 168 K HA -0.319 4.001 4.320 0.001 0.000 0.223 168 K C 2.202 178.800 176.600 -0.003 0.000 1.048 168 K CA 2.335 58.657 56.287 0.058 0.000 0.983 168 K CB -0.181 32.422 32.500 0.172 0.000 0.738 168 K HN -0.010 nan 8.250 nan 0.000 0.446 169 K N 0.559 120.948 120.400 -0.018 0.000 2.071 169 K HA -0.209 4.112 4.320 0.001 0.000 0.217 169 K C 1.780 178.330 176.600 -0.083 0.000 1.054 169 K CA 2.324 58.585 56.287 -0.043 0.000 0.937 169 K CB -0.710 31.770 32.500 -0.032 0.000 0.719 169 K HN 0.176 nan 8.250 nan 0.000 0.454 170 V N 0.767 120.624 119.914 -0.095 0.000 2.324 170 V HA -0.291 3.830 4.120 0.001 0.000 0.250 170 V C 2.475 178.427 176.094 -0.237 0.000 1.060 170 V CA 2.226 64.438 62.300 -0.146 0.000 1.042 170 V CB -1.036 30.710 31.823 -0.127 0.000 0.650 170 V HN 0.611 nan 8.190 nan 0.000 0.450 171 A N -1.334 121.344 122.820 -0.237 0.000 2.067 171 A HA -0.164 4.156 4.320 0.001 0.000 0.217 171 A C 2.154 179.550 177.584 -0.313 0.000 1.156 171 A CA 1.234 53.048 52.037 -0.372 0.000 0.683 171 A CB -0.300 18.524 19.000 -0.292 0.000 0.808 171 A HN 0.631 nan 8.150 nan 0.000 0.455 172 Q N -0.806 118.880 119.800 -0.190 0.000 2.046 172 Q HA -0.116 4.225 4.340 0.001 0.000 0.200 172 Q C 2.355 178.264 176.000 -0.150 0.000 0.975 172 Q CA 1.580 57.288 55.803 -0.159 0.000 0.836 172 Q CB -0.156 28.520 28.738 -0.103 0.000 0.896 172 Q HN 0.664 nan 8.270 nan 0.000 0.428 173 R N 0.139 120.557 120.500 -0.137 0.000 2.115 173 R HA -0.036 4.304 4.340 0.001 0.000 0.226 173 R C 1.997 178.216 176.300 -0.135 0.000 1.100 173 R CA 1.039 57.069 56.100 -0.117 0.000 0.980 173 R CB -0.096 30.144 30.300 -0.100 0.000 0.875 173 R HN 0.222 nan 8.270 nan 0.000 0.445 174 A N 0.227 122.937 122.820 -0.183 0.000 2.014 174 A HA 0.025 4.345 4.320 0.001 0.000 0.218 174 A C 1.620 179.094 177.584 -0.183 0.000 1.163 174 A CA 0.754 52.673 52.037 -0.197 0.000 0.652 174 A CB 0.062 18.895 19.000 -0.278 0.000 0.808 174 A HN 0.330 nan 8.150 nan 0.000 0.449 175 L N -1.210 119.894 121.223 -0.199 0.000 2.857 175 L HA 0.171 4.512 4.340 0.001 0.000 0.249 175 L C -0.239 176.567 176.870 -0.106 0.000 1.172 175 L CA -0.352 54.395 54.840 -0.155 0.000 0.980 175 L CB 0.316 42.246 42.059 -0.214 0.000 1.299 175 L HN 0.079 nan 8.230 nan 0.000 0.535 176 K N 1.222 121.559 120.400 -0.104 0.000 3.257 176 K HA -0.152 4.168 4.320 0.001 0.000 0.270 176 K C -0.608 175.940 176.600 -0.086 0.000 0.984 176 K CA 0.774 57.015 56.287 -0.077 0.000 0.739 176 K CB -1.734 30.737 32.500 -0.048 0.000 1.351 176 K HN 0.342 nan 8.250 nan 0.000 0.463 177 L N 0.167 121.312 121.223 -0.130 0.000 2.330 177 L HA 0.406 4.747 4.340 0.001 0.000 0.271 177 L C -1.922 174.860 176.870 -0.146 0.000 1.013 177 L CA -2.521 52.207 54.840 -0.187 0.000 0.816 177 L CB 1.390 43.281 42.059 -0.281 0.000 1.287 177 L HN -0.135 nan 8.230 nan 0.000 0.435 178 P HA -0.048 nan 4.420 nan 0.000 0.258 178 P C 0.560 177.812 177.300 -0.079 0.000 1.187 178 P CA 0.173 63.220 63.100 -0.088 0.000 0.767 178 P CB 0.601 32.257 31.700 -0.072 0.000 0.770 179 S N 2.641 118.309 115.700 -0.055 0.000 2.380 179 S HA -0.274 4.197 4.470 0.001 0.000 0.229 179 S C 1.876 176.460 174.600 -0.027 0.000 1.043 179 S CA 2.178 60.353 58.200 -0.042 0.000 1.038 179 S CB -1.978 61.203 63.200 -0.032 0.000 0.872 179 S HN 0.553 nan 8.310 nan 0.000 0.456 180 T N -1.057 113.484 114.554 -0.023 0.000 2.680 180 T HA 0.073 4.423 4.350 0.001 0.000 0.268 180 T C 1.858 176.554 174.700 -0.005 0.000 1.033 180 T CA 2.106 64.200 62.100 -0.011 0.000 1.152 180 T CB -1.277 67.586 68.868 -0.008 0.000 0.859 180 T HN 1.497 nan 8.240 nan 0.000 0.452 181 G N 0.210 108.999 108.800 -0.020 0.000 2.425 181 G HA2 -0.110 3.850 3.960 0.001 0.000 0.177 181 G HA3 -0.110 3.850 3.960 0.001 0.000 0.177 181 G C -0.258 174.619 174.900 -0.038 0.000 0.999 181 G CA -0.194 44.905 45.100 -0.003 0.000 0.723 181 G HN 0.545 nan 8.290 nan 0.000 0.491 182 E N 0.768 120.928 120.200 -0.068 0.000 2.900 182 E HA 0.280 4.631 4.350 0.001 0.000 0.259 182 E C 1.468 177.893 176.600 -0.292 0.000 0.918 182 E CA 1.715 58.058 56.400 -0.095 0.000 0.960 182 E CB 0.195 29.870 29.700 -0.042 0.000 0.908 182 E HN 1.515 nan 8.360 nan 0.000 0.511 183 G N 3.042 111.728 108.800 -0.188 0.000 2.225 183 G HA2 -0.317 3.643 3.960 0.001 0.000 0.254 183 G HA3 -0.317 3.643 3.960 0.001 0.000 0.254 183 G C 0.661 175.567 174.900 0.009 0.000 0.988 183 G CA 0.625 45.553 45.100 -0.286 0.000 0.625 183 G HN 0.695 nan 8.290 nan 0.000 0.527 184 T N -2.826 111.769 114.554 0.069 0.000 3.571 184 T HA 0.465 4.816 4.350 0.001 0.000 0.292 184 T C 1.024 175.815 174.700 0.151 0.000 0.994 184 T CA 0.203 62.443 62.100 0.234 0.000 0.996 184 T CB 0.820 69.934 68.868 0.409 0.000 1.185 184 T HN 0.048 nan 8.240 nan 0.000 0.482 185 Q N 0.182 120.020 119.800 0.064 0.000 2.561 185 Q HA 0.058 4.399 4.340 0.001 0.000 0.217 185 Q C 1.111 177.048 176.000 -0.106 0.000 0.980 185 Q CA 0.378 56.177 55.803 -0.006 0.000 0.927 185 Q CB -0.577 28.154 28.738 -0.012 0.000 0.980 185 Q HN 0.748 nan 8.270 nan 0.000 0.525 186 F N -0.004 119.782 119.950 -0.273 0.000 2.146 186 F HA -0.223 4.304 4.527 0.001 0.000 0.298 186 F C 1.086 176.522 175.800 -0.607 0.000 1.096 186 F CA 1.209 58.901 58.000 -0.514 0.000 1.275 186 F CB -0.178 38.416 39.000 -0.678 0.000 1.008 186 F HN 0.011 nan 8.300 nan 0.000 0.480 187 Y N 0.302 120.417 120.300 -0.308 0.000 2.553 187 Y HA 0.214 4.764 4.550 0.001 0.000 0.303 187 Y C -0.040 175.701 175.900 -0.265 0.000 1.194 187 Y CA -0.201 57.699 58.100 -0.332 0.000 1.305 187 Y CB -0.400 38.065 38.460 0.007 0.000 1.045 187 Y HN 0.015 nan 8.280 nan 0.000 0.514 188 L N -0.406 120.658 121.223 -0.265 0.000 2.372 188 L HA 0.489 4.830 4.340 0.001 0.000 0.274 188 L C -1.457 175.247 176.870 -0.277 0.000 0.988 188 L CA -1.189 53.572 54.840 -0.131 0.000 0.833 188 L CB 0.359 42.400 42.059 -0.030 0.000 1.236 188 L HN -0.051 nan 8.230 nan 0.000 0.410 189 F N 4.113 123.994 119.950 -0.114 0.000 2.384 189 F HA 0.259 4.787 4.527 0.001 0.000 0.359 189 F C 1.268 177.010 175.800 -0.097 0.000 1.143 189 F CA -0.387 57.535 58.000 -0.129 0.000 1.216 189 F CB 0.520 39.411 39.000 -0.182 0.000 1.512 189 F HN 0.658 nan 8.300 nan 0.000 0.573 190 E N -0.878 119.343 120.200 0.035 0.000 2.428 190 E HA -0.087 4.264 4.350 0.001 0.000 0.199 190 E C 0.056 176.669 176.600 0.022 0.000 1.172 190 E CA 0.424 56.839 56.400 0.024 0.000 0.941 190 E CB -0.307 29.396 29.700 0.005 0.000 1.001 190 E HN 0.446 nan 8.360 nan 0.000 0.501 191 N N -0.300 118.416 118.700 0.027 0.000 2.116 191 N HA 0.127 4.868 4.740 0.001 0.000 0.230 191 N C -1.503 173.979 175.510 -0.047 0.000 1.326 191 N CA -0.043 53.006 53.050 -0.002 0.000 0.867 191 N CB 1.838 40.324 38.487 -0.003 0.000 1.174 191 N HN -0.037 nan 8.380 nan 0.000 0.506 192 V N 1.024 120.896 119.914 -0.068 0.000 2.444 192 V HA 0.270 4.390 4.120 0.001 0.000 0.294 192 V C 0.254 176.309 176.094 -0.066 0.000 1.022 192 V CA -0.693 61.514 62.300 -0.156 0.000 0.850 192 V CB 2.138 33.722 31.823 -0.398 0.000 0.992 192 V HN 0.055 nan 8.190 nan 0.000 0.426 193 D N 2.467 122.853 120.400 -0.023 0.000 2.036 193 D HA -0.052 4.589 4.640 0.001 0.000 0.236 193 D C 0.813 177.112 176.300 -0.001 0.000 0.976 193 D CA 1.033 55.034 54.000 0.002 0.000 0.918 193 D CB 0.060 40.873 40.800 0.021 0.000 1.094 193 D HN 0.525 nan 8.370 nan 0.000 0.459 194 N N 0.425 119.135 118.700 0.017 0.000 2.444 194 N HA 0.167 4.908 4.740 0.001 0.000 0.271 194 N C 0.324 175.846 175.510 0.020 0.000 1.069 194 N CA -0.043 53.017 53.050 0.017 0.000 0.965 194 N CB 1.784 40.285 38.487 0.025 0.000 1.092 194 N HN 0.064 nan 8.380 nan 0.000 0.476 195 A N 4.253 127.068 122.820 -0.009 0.000 1.855 195 A HA -0.144 4.176 4.320 0.001 0.000 0.215 195 A C 1.815 179.411 177.584 0.021 0.000 1.191 195 A CA 1.087 53.107 52.037 -0.030 0.000 0.613 195 A CB -0.356 18.607 19.000 -0.062 0.000 0.829 195 A HN 0.756 nan 8.150 nan 0.000 0.442 196 Q N -0.055 119.754 119.800 0.015 0.000 2.135 196 Q HA -0.226 4.114 4.340 0.001 0.000 0.204 196 Q C 2.101 178.115 176.000 0.022 0.000 0.981 196 Q CA 1.791 57.605 55.803 0.019 0.000 0.856 196 Q CB -0.492 28.255 28.738 0.015 0.000 0.902 196 Q HN 0.816 nan 8.270 nan 0.000 0.425 197 Q N -0.768 119.050 119.800 0.029 0.000 2.123 197 Q HA -0.092 4.249 4.340 0.001 0.000 0.199 197 Q C 1.875 177.878 176.000 0.005 0.000 0.966 197 Q CA 0.854 56.669 55.803 0.019 0.000 0.845 197 Q CB -0.154 28.601 28.738 0.028 0.000 0.907 197 Q HN 0.276 nan 8.270 nan 0.000 0.439 198 F N 1.729 121.623 119.950 -0.093 0.000 2.113 198 F HA -0.156 4.371 4.527 0.001 0.000 0.297 198 F C 2.014 177.744 175.800 -0.117 0.000 1.103 198 F CA 1.447 59.360 58.000 -0.146 0.000 1.248 198 F CB 0.119 38.980 39.000 -0.231 0.000 0.999 198 F HN -0.169 nan 8.300 nan 0.000 0.475 199 K N -0.146 120.270 120.400 0.027 0.000 2.057 199 K HA -0.274 4.046 4.320 0.001 0.000 0.207 199 K C 2.158 178.754 176.600 -0.008 0.000 1.049 199 K CA 1.795 58.088 56.287 0.009 0.000 0.931 199 K CB -0.395 32.131 32.500 0.043 0.000 0.714 199 K HN 0.375 nan 8.250 nan 0.000 0.440 200 Q N 0.906 120.692 119.800 -0.023 0.000 2.181 200 Q HA -0.194 4.146 4.340 0.001 0.000 0.205 200 Q C 2.041 178.002 176.000 -0.064 0.000 0.980 200 Q CA 1.182 56.973 55.803 -0.020 0.000 0.862 200 Q CB -0.053 28.675 28.738 -0.018 0.000 0.905 200 Q HN 0.235 nan 8.270 nan 0.000 0.429 201 L N -0.364 120.766 121.223 -0.156 0.000 1.994 201 L HA -0.180 4.161 4.340 0.001 0.000 0.208 201 L C 2.044 178.797 176.870 -0.196 0.000 1.071 201 L CA 1.994 56.702 54.840 -0.220 0.000 0.745 201 L CB -1.022 40.791 42.059 -0.410 0.000 0.892 201 L HN 0.329 nan 8.230 nan 0.000 0.431 202 Y N 0.702 120.752 120.300 -0.417 0.000 2.102 202 Y HA -0.335 4.215 4.550 0.001 0.000 0.280 202 Y C 2.728 178.579 175.900 -0.081 0.000 1.178 202 Y CA 2.318 60.266 58.100 -0.253 0.000 1.146 202 Y CB -0.195 38.139 38.460 -0.210 0.000 0.968 202 Y HN 0.211 nan 8.280 nan 0.000 0.504 203 R N -0.480 120.077 120.500 0.095 0.000 2.091 203 R HA -0.213 4.128 4.340 0.001 0.000 0.238 203 R C 2.464 178.737 176.300 -0.046 0.000 1.136 203 R CA 1.312 57.438 56.100 0.043 0.000 0.959 203 R CB -0.806 29.526 30.300 0.053 0.000 0.856 203 R HN 0.421 nan 8.270 nan 0.000 0.437 204 A N 1.318 124.102 122.820 -0.060 0.000 1.969 204 A HA -0.128 4.192 4.320 0.001 0.000 0.218 204 A C 2.084 179.611 177.584 -0.096 0.000 1.169 204 A CA 0.992 52.988 52.037 -0.068 0.000 0.635 204 A CB -0.272 18.692 19.000 -0.059 0.000 0.810 204 A HN 0.191 nan 8.150 nan 0.000 0.445 205 R N -0.890 119.524 120.500 -0.145 0.000 2.075 205 R HA -0.025 4.315 4.340 0.001 0.000 0.232 205 R C 2.184 178.368 176.300 -0.193 0.000 1.126 205 R CA 1.567 57.562 56.100 -0.174 0.000 0.963 205 R CB -0.489 29.676 30.300 -0.225 0.000 0.858 205 R HN 0.572 nan 8.270 nan 0.000 0.435 206 M N 0.834 120.293 119.600 -0.235 0.000 2.159 206 M HA -0.136 4.345 4.480 0.001 0.000 0.263 206 M C 1.559 177.800 176.300 -0.098 0.000 1.063 206 M CA 1.377 56.574 55.300 -0.172 0.000 1.110 206 M CB -0.356 32.157 32.600 -0.144 0.000 1.374 206 M HN 0.073 nan 8.290 nan 0.000 0.411 207 N N 0.803 119.452 118.700 -0.085 0.000 2.309 207 N HA -0.032 4.709 4.740 0.001 0.000 0.182 207 N C 1.607 177.087 175.510 -0.051 0.000 1.018 207 N CA 1.393 54.407 53.050 -0.059 0.000 0.876 207 N CB -0.274 38.183 38.487 -0.050 0.000 0.972 207 N HN 0.331 nan 8.380 nan 0.000 0.434 208 A N 0.738 123.521 122.820 -0.060 0.000 2.168 208 A HA 0.065 4.385 4.320 0.001 0.000 0.215 208 A C 0.996 178.554 177.584 -0.042 0.000 1.152 208 A CA 0.085 52.092 52.037 -0.049 0.000 0.716 208 A CB -0.357 18.610 19.000 -0.056 0.000 0.794 208 A HN 0.174 nan 8.150 nan 0.000 0.465 209 L N 1.417 122.613 121.223 -0.045 0.000 2.410 209 L HA 0.134 4.475 4.340 0.001 0.000 0.273 209 L C -0.925 175.938 176.870 -0.011 0.000 1.152 209 L CA -0.313 54.511 54.840 -0.026 0.000 0.855 209 L CB 0.603 42.650 42.059 -0.021 0.000 1.129 209 L HN 0.199 nan 8.230 nan 0.000 0.463 210 D N 4.926 125.325 120.400 -0.002 0.000 2.233 210 D HA 0.701 5.341 4.640 0.001 0.000 0.240 210 D C -0.273 176.036 176.300 0.015 0.000 1.074 210 D CA -0.109 53.892 54.000 0.002 0.000 0.838 210 D CB 1.366 42.164 40.800 -0.002 0.000 1.124 210 D HN 0.212 nan 8.370 nan 0.000 0.475 211 L N 1.035 122.267 121.223 0.014 0.000 2.630 211 L HA 0.436 4.777 4.340 0.001 0.000 0.249 211 L C 0.279 177.159 176.870 0.017 0.000 1.130 211 L CA -1.219 53.635 54.840 0.023 0.000 0.987 211 L CB 0.770 42.847 42.059 0.031 0.000 1.575 211 L HN 0.164 nan 8.230 nan 0.000 0.386 212 N N -0.316 118.396 118.700 0.020 0.000 2.332 212 N HA 0.230 4.970 4.740 0.001 0.000 0.282 212 N C 0.438 175.955 175.510 0.012 0.000 1.288 212 N CA -0.243 52.816 53.050 0.016 0.000 0.949 212 N CB 0.366 38.865 38.487 0.019 0.000 1.108 212 N HN 0.545 nan 8.380 nan 0.000 0.542 213 M N 0.702 120.307 119.600 0.010 0.000 2.556 213 M HA 0.062 4.542 4.480 0.001 0.000 0.259 213 M C 1.711 178.015 176.300 0.008 0.000 1.175 213 M CA 1.353 56.656 55.300 0.006 0.000 1.202 213 M CB -0.323 32.280 32.600 0.004 0.000 1.298 213 M HN 0.498 nan 8.290 nan 0.000 0.492 214 K N -1.026 119.381 120.400 0.011 0.000 2.442 214 K HA -0.100 4.220 4.320 0.001 0.000 0.198 214 K C 1.054 177.665 176.600 0.018 0.000 1.044 214 K CA 1.634 57.929 56.287 0.013 0.000 0.948 214 K CB -0.176 32.332 32.500 0.015 0.000 0.762 214 K HN 0.359 nan 8.250 nan 0.000 0.472 215 T N 1.335 115.901 114.554 0.020 0.000 2.746 215 T HA -0.084 4.267 4.350 0.001 0.000 0.267 215 T C 1.487 176.201 174.700 0.023 0.000 1.039 215 T CA 1.418 63.534 62.100 0.027 0.000 1.142 215 T CB 0.001 68.887 68.868 0.029 0.000 0.866 215 T HN 0.377 nan 8.240 nan 0.000 0.444 216 K N 0.983 121.391 120.400 0.013 0.000 2.057 216 K HA -0.043 4.277 4.320 0.001 0.000 0.206 216 K C 2.423 179.026 176.600 0.004 0.000 1.050 216 K CA 1.111 57.400 56.287 0.004 0.000 0.935 216 K CB -0.107 32.389 32.500 -0.007 0.000 0.715 216 K HN 0.446 nan 8.250 nan 0.000 0.439 217 E N 0.740 120.943 120.200 0.005 0.000 2.085 217 E HA -0.198 4.153 4.350 0.001 0.000 0.194 217 E C 2.143 178.750 176.600 0.012 0.000 0.994 217 E CA 1.168 57.570 56.400 0.005 0.000 0.801 217 E CB -0.018 29.685 29.700 0.005 0.000 0.743 217 E HN 0.228 nan 8.360 nan 0.000 0.453 218 R N 0.480 120.993 120.500 0.021 0.000 2.062 218 R HA -0.069 4.272 4.340 0.001 0.000 0.231 218 R C 2.487 178.808 176.300 0.035 0.000 1.136 218 R CA 1.092 57.211 56.100 0.031 0.000 0.948 218 R CB -0.338 29.986 30.300 0.041 0.000 0.845 218 R HN 0.150 nan 8.270 nan 0.000 0.430 219 I N 0.391 120.982 120.570 0.035 0.000 2.151 219 I HA -0.333 3.837 4.170 0.001 0.000 0.243 219 I C 2.203 178.340 176.117 0.033 0.000 1.080 219 I CA 1.423 62.746 61.300 0.039 0.000 1.339 219 I CB -0.274 37.749 38.000 0.038 0.000 1.039 219 I HN 0.039 nan 8.210 nan 0.000 0.409 220 V N 0.439 120.365 119.914 0.019 0.000 2.427 220 V HA -0.274 3.846 4.120 0.001 0.000 0.248 220 V C 2.449 178.558 176.094 0.024 0.000 1.051 220 V CA 2.026 64.337 62.300 0.019 0.000 1.048 220 V CB -0.570 31.251 31.823 -0.003 0.000 0.666 220 V HN 0.421 nan 8.190 nan 0.000 0.456 221 E N 0.787 120.997 120.200 0.017 0.000 2.070 221 E HA -0.300 4.051 4.350 0.001 0.000 0.197 221 E C 2.133 178.743 176.600 0.017 0.000 1.004 221 E CA 2.142 58.549 56.400 0.013 0.000 0.805 221 E CB -0.249 29.460 29.700 0.015 0.000 0.744 221 E HN 0.664 nan 8.360 nan 0.000 0.451 222 E N -0.931 119.284 120.200 0.025 0.000 2.208 222 E HA -0.050 4.301 4.350 0.001 0.000 0.193 222 E C 1.773 178.375 176.600 0.005 0.000 0.988 222 E CA 0.911 57.320 56.400 0.016 0.000 0.828 222 E CB -0.226 29.483 29.700 0.014 0.000 0.763 222 E HN 0.352 nan 8.360 nan 0.000 0.478 223 A N 0.899 123.755 122.820 0.059 0.000 1.933 223 A HA -0.194 4.126 4.320 0.001 0.000 0.218 223 A C 2.000 179.752 177.584 0.279 0.000 1.175 223 A CA 1.486 53.637 52.037 0.190 0.000 0.628 223 A CB -0.511 18.654 19.000 0.275 0.000 0.814 223 A HN 0.240 nan 8.150 nan 0.000 0.444 224 N N -0.336 118.441 118.700 0.128 0.000 2.171 224 N HA -0.131 4.609 4.740 0.001 0.000 0.184 224 N C 1.767 177.317 175.510 0.066 0.000 1.021 224 N CA 1.481 54.573 53.050 0.069 0.000 0.854 224 N CB -0.253 38.224 38.487 -0.017 0.000 0.994 224 N HN 0.647 nan 8.380 nan 0.000 0.426 225 K N 1.017 121.419 120.400 0.003 0.000 2.097 225 K HA -0.043 4.277 4.320 0.001 0.000 0.206 225 K C 1.914 178.428 176.600 -0.143 0.000 1.049 225 K CA 1.226 57.444 56.287 -0.115 0.000 0.933 225 K CB -0.023 32.423 32.500 -0.089 0.000 0.717 225 K HN 0.068 nan 8.250 nan 0.000 0.442 226 A N 0.425 123.277 122.820 0.052 0.000 1.898 226 A HA -0.110 4.211 4.320 0.001 0.000 0.216 226 A C 1.893 179.426 177.584 -0.086 0.000 1.181 226 A CA 1.128 53.219 52.037 0.090 0.000 0.620 226 A CB -0.722 18.376 19.000 0.164 0.000 0.819 226 A HN 0.332 nan 8.150 nan 0.000 0.442 227 F N 0.417 120.310 119.950 -0.096 0.000 2.046 227 F HA -0.175 4.353 4.527 0.001 0.000 0.297 227 F C 2.561 178.274 175.800 -0.144 0.000 1.123 227 F CA 1.951 59.897 58.000 -0.090 0.000 1.199 227 F CB -0.295 38.696 39.000 -0.015 0.000 0.972 227 F HN 0.161 nan 8.300 nan 0.000 0.474 228 E N -0.417 119.816 120.200 0.054 0.000 2.114 228 E HA -0.280 4.071 4.350 0.001 0.000 0.199 228 E C 2.248 178.781 176.600 -0.111 0.000 1.008 228 E CA 1.586 57.955 56.400 -0.052 0.000 0.810 228 E CB -0.957 28.665 29.700 -0.130 0.000 0.739 228 E HN 0.566 nan 8.360 nan 0.000 0.456 229 Y N 1.032 121.174 120.300 -0.263 0.000 2.193 229 Y HA -0.228 4.323 4.550 0.001 0.000 0.285 229 Y C 2.289 177.892 175.900 -0.495 0.000 1.166 229 Y CA 0.811 58.657 58.100 -0.422 0.000 1.181 229 Y CB 0.033 38.016 38.460 -0.795 0.000 0.976 229 Y HN 0.147 nan 8.280 nan 0.000 0.520 230 N N -0.375 118.083 118.700 -0.403 0.000 2.171 230 N HA -0.153 4.588 4.740 0.001 0.000 0.184 230 N C 1.775 176.902 175.510 -0.639 0.000 1.021 230 N CA 1.225 53.906 53.050 -0.615 0.000 0.854 230 N CB -0.212 37.868 38.487 -0.677 0.000 0.994 230 N HN 0.322 nan 8.380 nan 0.000 0.426 231 M N 1.510 120.956 119.600 -0.256 0.000 2.115 231 M HA -0.193 4.288 4.480 0.001 0.000 0.258 231 M C 2.152 178.435 176.300 -0.028 0.000 1.071 231 M CA 1.499 56.802 55.300 0.005 0.000 1.100 231 M CB -1.433 31.214 32.600 0.078 0.000 1.292 231 M HN 0.204 nan 8.290 nan 0.000 0.415 232 Q N -0.063 119.709 119.800 -0.048 0.000 2.133 232 Q HA -0.196 4.145 4.340 0.001 0.000 0.208 232 Q C 2.044 178.003 176.000 -0.069 0.000 0.991 232 Q CA 1.565 57.353 55.803 -0.024 0.000 0.867 232 Q CB -0.247 28.498 28.738 0.010 0.000 0.911 232 Q HN 0.560 nan 8.270 nan 0.000 0.417 233 I N -0.303 120.162 120.570 -0.176 0.000 2.315 233 I HA -0.244 3.926 4.170 0.001 0.000 0.248 233 I C 1.734 177.718 176.117 -0.221 0.000 1.117 233 I CA 0.603 61.765 61.300 -0.230 0.000 1.404 233 I CB -0.263 37.535 38.000 -0.337 0.000 1.071 233 I HN 0.112 nan 8.210 nan 0.000 0.419 234 F N 2.336 122.187 119.950 -0.165 0.000 2.000 234 F HA -0.250 4.278 4.527 0.001 0.000 0.295 234 F C 2.474 178.167 175.800 -0.179 0.000 1.159 234 F CA 1.927 59.789 58.000 -0.230 0.000 1.171 234 F CB -1.568 37.419 39.000 -0.023 0.000 0.971 234 F HN 0.253 nan 8.300 nan 0.000 0.479 235 N N 0.216 119.031 118.700 0.192 0.000 2.348 235 N HA -0.207 4.533 4.740 0.001 0.000 0.185 235 N C 1.462 177.003 175.510 0.051 0.000 1.019 235 N CA 1.286 54.409 53.050 0.122 0.000 0.880 235 N CB -0.883 37.672 38.487 0.113 0.000 0.965 235 N HN 0.336 nan 8.380 nan 0.000 0.437 236 E N 0.693 120.897 120.200 0.007 0.000 2.153 236 E HA -0.093 4.257 4.350 0.001 0.000 0.194 236 E C 1.593 178.175 176.600 -0.030 0.000 0.988 236 E CA 0.718 57.108 56.400 -0.017 0.000 0.811 236 E CB -0.042 29.631 29.700 -0.045 0.000 0.746 236 E HN 0.532 nan 8.360 nan 0.000 0.466 237 L N -0.038 121.135 121.223 -0.082 0.000 2.162 237 L HA -0.075 4.266 4.340 0.001 0.000 0.205 237 L C 2.341 179.232 176.870 0.036 0.000 1.086 237 L CA 0.918 55.695 54.840 -0.104 0.000 0.778 237 L CB -0.300 41.515 42.059 -0.406 0.000 0.928 237 L HN 0.049 nan 8.230 nan 0.000 0.446 238 D N 0.209 120.666 120.400 0.095 0.000 2.092 238 D HA -0.242 4.399 4.640 0.001 0.000 0.193 238 D C 2.252 178.622 176.300 0.117 0.000 0.994 238 D CA 1.514 55.626 54.000 0.188 0.000 0.828 238 D CB 0.124 41.039 40.800 0.192 0.000 0.963 238 D HN 0.231 nan 8.370 nan 0.000 0.450 239 Q N -0.505 119.342 119.800 0.079 0.000 2.170 239 Q HA -0.070 4.270 4.340 0.001 0.000 0.203 239 Q C 2.155 178.188 176.000 0.055 0.000 0.976 239 Q CA 1.168 57.006 55.803 0.059 0.000 0.858 239 Q CB -0.092 28.672 28.738 0.044 0.000 0.907 239 Q HN 0.337 nan 8.270 nan 0.000 0.433 240 A N 0.739 123.591 122.820 0.052 0.000 1.929 240 A HA -0.048 4.272 4.320 0.001 0.000 0.216 240 A C 2.247 179.872 177.584 0.067 0.000 1.176 240 A CA 1.423 53.490 52.037 0.050 0.000 0.628 240 A CB -0.849 18.173 19.000 0.037 0.000 0.816 240 A HN 0.456 nan 8.150 nan 0.000 0.444 241 G N -1.072 107.784 108.800 0.093 0.000 2.484 241 G HA2 -0.017 3.943 3.960 0.001 0.000 0.218 241 G HA3 -0.017 3.943 3.960 0.001 0.000 0.218 241 G C 1.673 176.621 174.900 0.080 0.000 1.130 241 G CA 1.164 46.328 45.100 0.106 0.000 0.784 241 G HN 0.474 nan 8.290 nan 0.000 0.543 242 S N 0.399 116.143 115.700 0.072 0.000 2.395 242 S HA -0.063 4.407 4.470 0.001 0.000 0.225 242 S C 2.408 177.035 174.600 0.045 0.000 1.027 242 S CA 1.327 59.560 58.200 0.055 0.000 0.965 242 S CB -0.240 62.991 63.200 0.052 0.000 0.812 242 S HN 0.377 nan 8.310 nan 0.000 0.482 243 T N 2.286 116.867 114.554 0.045 0.000 3.077 243 T HA 0.090 4.440 4.350 0.001 0.000 0.269 243 T C 1.423 176.146 174.700 0.039 0.000 1.146 243 T CA 0.536 62.659 62.100 0.038 0.000 1.091 243 T CB -0.163 68.728 68.868 0.037 0.000 0.892 243 T HN 0.295 nan 8.240 nan 0.000 0.533 244 L N -0.586 120.664 121.223 0.044 0.000 2.556 244 L HA 0.436 4.777 4.340 0.001 0.000 0.226 244 L C 2.195 179.088 176.870 0.037 0.000 1.089 244 L CA 0.292 55.158 54.840 0.043 0.000 0.864 244 L CB -0.152 41.939 42.059 0.053 0.000 1.067 244 L HN 0.203 nan 8.230 nan 0.000 0.477 245 A N -0.091 122.751 122.820 0.036 0.000 1.920 245 A HA -0.021 4.299 4.320 0.001 0.000 0.209 245 A C 2.241 179.839 177.584 0.025 0.000 1.229 245 A CA 0.450 52.505 52.037 0.029 0.000 0.671 245 A CB -0.395 18.623 19.000 0.031 0.000 0.886 245 A HN 0.346 nan 8.150 nan 0.000 0.461 246 R N 0.478 120.994 120.500 0.026 0.000 2.332 246 R HA -0.128 4.212 4.340 0.001 0.000 0.239 246 R C 0.148 176.460 176.300 0.020 0.000 1.160 246 R CA 1.292 57.406 56.100 0.022 0.000 1.020 246 R CB -0.070 30.244 30.300 0.024 0.000 0.859 246 R HN 0.572 nan 8.270 nan 0.000 0.478 247 E N 0.501 120.714 120.200 0.021 0.000 2.073 247 E HA 0.145 4.495 4.350 0.001 0.000 0.269 247 E C -1.284 175.326 176.600 0.017 0.000 0.917 247 E CA -0.243 56.168 56.400 0.019 0.000 0.757 247 E CB 1.180 30.894 29.700 0.022 0.000 1.111 247 E HN 0.118 nan 8.360 nan 0.000 0.410 248 T N 0.000 114.563 114.554 0.014 0.000 3.816 248 T HA 0.000 4.351 4.350 0.001 0.000 0.228 248 T CA 0.000 62.107 62.100 0.012 0.000 1.349 248 T CB 0.000 68.875 68.868 0.012 0.000 0.612 248 T HN 0.000 nan 8.240 nan 0.000 0.658