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 1kb5_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLQQSGPE LEKPGASVKI ScKASGYSFT GYNMNWVKQS NGKSLEWIGN DATA SEQUENCE IPYYGGISYN QKFKGRATLT VDKSSSTAYM QLTSEDSAVY YcARSRTDLF DATA SEQUENCE DYWGQGTTLT VSSAKTTAPS VYPLAPVCGD TTGSSVTLGc LVKGYFPEPV DATA SEQUENCE TLTWNSGSLS SGVHTFPAVL QSDLYTLSSS VTVTSSTWPS QSITcNVAHP DATA SEQUENCE ASSTKVDKKI EPR 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.530 176.600 -0.116 0.000 1.382 1 E CA 0.000 56.359 56.400 -0.068 0.000 0.976 1 E CB 0.000 29.671 29.700 -0.048 0.000 0.812 2 V N 2.075 121.833 119.914 -0.260 0.000 2.488 2 V HA 0.298 4.418 4.120 0.000 0.000 0.277 2 V C -0.217 175.725 176.094 -0.254 0.000 1.046 2 V CA 0.291 62.379 62.300 -0.353 0.000 0.986 2 V CB 1.046 32.223 31.823 -1.076 0.000 0.989 2 V HN 0.492 nan 8.190 nan 0.000 0.475 3 Q N 3.996 123.737 119.800 -0.098 0.000 2.315 3 Q HA 0.576 4.916 4.340 0.000 0.000 0.273 3 Q C -1.821 174.171 176.000 -0.013 0.000 1.053 3 Q CA -0.777 54.997 55.803 -0.049 0.000 0.817 3 Q CB 2.334 31.047 28.738 -0.042 0.000 1.326 3 Q HN 0.470 nan 8.270 nan 0.000 0.423 4 L N 2.935 124.163 121.223 0.008 0.000 2.316 4 L HA 0.458 4.798 4.340 0.000 0.000 0.280 4 L C -0.812 176.056 176.870 -0.004 0.000 1.006 4 L CA -0.251 54.587 54.840 -0.002 0.000 0.836 4 L CB 1.320 43.379 42.059 -0.000 0.000 1.221 4 L HN 0.685 nan 8.230 nan 0.000 0.418 5 Q N 2.888 122.671 119.800 -0.029 0.000 2.394 5 Q HA 0.444 4.784 4.340 0.000 0.000 0.259 5 Q C -0.626 175.362 176.000 -0.020 0.000 1.021 5 Q CA -0.294 55.497 55.803 -0.020 0.000 0.805 5 Q CB 1.726 30.445 28.738 -0.031 0.000 1.226 5 Q HN 0.537 nan 8.270 nan 0.000 0.476 6 Q N 0.327 120.129 119.800 0.003 0.000 2.193 6 Q HA 0.557 4.897 4.340 0.000 0.000 0.246 6 Q C 0.019 176.038 176.000 0.032 0.000 0.959 6 Q CA -0.944 54.876 55.803 0.030 0.000 0.904 6 Q CB 1.150 29.929 28.738 0.069 0.000 1.238 6 Q HN 0.531 nan 8.270 nan 0.000 0.469 7 S N 0.268 116.001 115.700 0.054 0.000 2.572 7 S HA 0.178 4.648 4.470 0.000 0.000 0.262 7 S C 0.584 175.196 174.600 0.021 0.000 1.375 7 S CA 0.027 58.250 58.200 0.039 0.000 0.996 7 S CB 0.005 63.240 63.200 0.058 0.000 0.892 7 S HN 0.712 nan 8.310 nan 0.000 0.562 8 G N 0.724 109.526 108.800 0.003 0.000 2.508 8 G HA2 0.548 4.508 3.960 0.000 0.000 0.278 8 G HA3 0.548 4.508 3.960 0.000 0.000 0.278 8 G C -2.739 172.149 174.900 -0.019 0.000 1.389 8 G CA -1.436 43.654 45.100 -0.016 0.000 1.050 8 G HN 0.692 nan 8.290 nan 0.000 0.522 9 P HA 0.219 nan 4.420 nan 0.000 0.272 9 P C -0.784 176.488 177.300 -0.047 0.000 1.223 9 P CA 0.089 63.160 63.100 -0.047 0.000 0.784 9 P CB 0.894 32.548 31.700 -0.078 0.000 0.923 10 E N 1.299 121.476 120.200 -0.038 0.000 2.293 10 E HA 0.501 4.851 4.350 0.000 0.000 0.270 10 E C -0.977 175.599 176.600 -0.039 0.000 0.879 10 E CA -0.888 55.491 56.400 -0.036 0.000 0.756 10 E CB 2.397 32.084 29.700 -0.022 0.000 1.208 10 E HN 0.359 nan 8.360 nan 0.000 0.428 11 L N 1.784 122.983 121.223 -0.039 0.000 2.362 11 L HA 0.474 4.814 4.340 0.000 0.000 0.275 11 L C -0.941 175.932 176.870 0.006 0.000 0.998 11 L CA -0.439 54.386 54.840 -0.024 0.000 0.820 11 L CB 1.349 43.386 42.059 -0.037 0.000 1.270 11 L HN 0.518 nan 8.230 nan 0.000 0.415 12 E N 3.058 123.275 120.200 0.028 0.000 2.430 12 E HA 0.392 4.742 4.350 0.000 0.000 0.279 12 E C -1.581 175.047 176.600 0.047 0.000 1.003 12 E CA -0.880 55.536 56.400 0.027 0.000 0.801 12 E CB 2.413 32.119 29.700 0.011 0.000 1.313 12 E HN 0.433 nan 8.360 nan 0.000 0.459 13 K N 1.070 121.493 120.400 0.039 0.000 2.138 13 K HA 0.443 4.763 4.320 0.000 0.000 0.263 13 K C -2.558 174.063 176.600 0.035 0.000 0.965 13 K CA -1.918 54.396 56.287 0.045 0.000 0.868 13 K CB 0.630 33.152 32.500 0.037 0.000 1.083 13 K HN -0.007 nan 8.250 nan 0.000 0.443 14 P HA -0.173 nan 4.420 nan 0.000 0.255 14 P C 0.562 177.875 177.300 0.021 0.000 1.151 14 P CA 1.486 64.606 63.100 0.033 0.000 0.767 14 P CB 0.157 31.878 31.700 0.035 0.000 0.736 15 G N 2.017 110.826 108.800 0.015 0.000 2.259 15 G HA2 -0.136 3.824 3.960 0.000 0.000 0.217 15 G HA3 -0.136 3.824 3.960 0.000 0.000 0.217 15 G C 0.520 175.419 174.900 -0.001 0.000 1.001 15 G CA -0.006 45.097 45.100 0.005 0.000 0.627 15 G HN 0.821 nan 8.290 nan 0.000 0.501 16 A N -0.044 122.777 122.820 0.002 0.000 2.346 16 A HA 0.688 5.008 4.320 0.000 0.000 0.255 16 A C 0.670 178.243 177.584 -0.018 0.000 1.113 16 A CA 1.203 53.237 52.037 -0.006 0.000 0.798 16 A CB 0.382 19.382 19.000 -0.001 0.000 1.073 16 A HN 1.257 nan 8.150 nan 0.000 0.502 17 S N -0.513 115.169 115.700 -0.030 0.000 2.496 17 S HA 0.362 4.832 4.470 0.000 0.000 0.221 17 S C -0.579 173.985 174.600 -0.059 0.000 1.260 17 S CA -0.430 57.742 58.200 -0.048 0.000 1.181 17 S CB 0.860 64.031 63.200 -0.048 0.000 1.136 17 S HN 0.904 nan 8.310 nan 0.000 0.467 18 V N 3.322 123.193 119.914 -0.071 0.000 2.953 18 V HA 0.619 4.739 4.120 0.000 0.000 0.304 18 V C -0.254 175.777 176.094 -0.106 0.000 1.073 18 V CA -0.198 62.055 62.300 -0.078 0.000 1.064 18 V CB 1.325 33.102 31.823 -0.077 0.000 1.047 18 V HN 0.724 nan 8.190 nan 0.000 0.478 19 K N 6.291 126.640 120.400 -0.086 0.000 2.616 19 K HA 0.399 4.719 4.320 0.000 0.000 0.241 19 K C -1.487 175.095 176.600 -0.029 0.000 0.961 19 K CA -0.407 55.831 56.287 -0.082 0.000 0.942 19 K CB 1.073 33.530 32.500 -0.072 0.000 1.153 19 K HN 0.599 nan 8.250 nan 0.000 0.452 20 I N 2.459 122.975 120.570 -0.091 0.000 2.499 20 I HA 0.208 4.378 4.170 0.000 0.000 0.296 20 I C 0.756 176.911 176.117 0.062 0.000 0.992 20 I CA -0.281 61.003 61.300 -0.027 0.000 1.297 20 I CB 1.728 39.687 38.000 -0.068 0.000 1.410 20 I HN 0.744 nan 8.210 nan 0.000 0.507 21 S N 3.922 119.710 115.700 0.147 0.000 2.759 21 S HA 0.725 5.195 4.470 0.000 0.000 0.310 21 S C -0.761 173.948 174.600 0.181 0.000 1.123 21 S CA -0.667 57.575 58.200 0.071 0.000 0.959 21 S CB 2.010 65.174 63.200 -0.059 0.000 1.172 21 S HN 0.837 nan 8.310 nan 0.000 0.539 22 c N 2.044 120.642 118.600 -0.004 0.000 3.277 22 c HA 0.441 5.011 4.570 0.000 0.000 0.352 22 c C -0.649 173.355 174.090 -0.143 0.000 0.998 22 c CA -0.616 55.689 56.329 -0.041 0.000 1.303 22 c CB -0.505 41.943 42.510 -0.104 0.000 1.698 22 c HN 0.967 nan 8.230 nan 0.000 0.574 23 K N 3.257 123.571 120.400 -0.143 0.000 2.412 23 K HA 0.483 4.803 4.320 0.000 0.000 0.284 23 K C 0.323 176.821 176.600 -0.170 0.000 1.046 23 K CA 0.334 56.508 56.287 -0.189 0.000 0.999 23 K CB 0.880 33.294 32.500 -0.145 0.000 0.941 23 K HN 0.843 nan 8.250 nan 0.000 0.474 24 A N 3.155 125.825 122.820 -0.249 0.000 2.306 24 A HA 0.537 4.857 4.320 0.000 0.000 0.314 24 A C -0.714 176.702 177.584 -0.280 0.000 1.164 24 A CA -0.500 51.432 52.037 -0.175 0.000 0.822 24 A CB 0.775 19.727 19.000 -0.081 0.000 1.130 24 A HN 0.761 nan 8.150 nan 0.000 0.496 25 S N 0.050 115.625 115.700 -0.208 0.000 2.550 25 S HA 0.712 5.182 4.470 0.000 0.000 0.270 25 S C 0.318 174.839 174.600 -0.131 0.000 1.145 25 S CA -0.025 58.054 58.200 -0.202 0.000 0.852 25 S CB 1.191 64.312 63.200 -0.132 0.000 1.119 25 S HN 2.578 nan 8.310 nan 0.000 0.465 26 G N 0.179 108.904 108.800 -0.124 0.000 2.157 26 G HA2 -0.123 3.837 3.960 0.000 0.000 0.248 26 G HA3 -0.123 3.837 3.960 0.000 0.000 0.248 26 G C -0.328 174.590 174.900 0.029 0.000 0.979 26 G CA 0.845 45.916 45.100 -0.050 0.000 0.650 26 G HN 2.118 nan 8.290 nan 0.000 0.529 27 Y N -1.823 118.437 120.300 -0.067 0.000 2.689 27 Y HA 0.769 5.319 4.550 0.000 0.000 0.333 27 Y C -0.157 175.788 175.900 0.076 0.000 1.208 27 Y CA -1.000 57.083 58.100 -0.029 0.000 1.055 27 Y CB 0.813 39.182 38.460 -0.152 0.000 1.304 27 Y HN 0.478 nan 8.280 nan 0.000 0.455 28 S N 3.014 118.875 115.700 0.268 0.000 2.423 28 S HA 0.107 4.577 4.470 0.000 0.000 0.302 28 S C 0.816 175.581 174.600 0.275 0.000 1.143 28 S CA -0.470 57.843 58.200 0.190 0.000 1.080 28 S CB -0.862 62.460 63.200 0.203 0.000 1.081 28 S HN 0.656 nan 8.310 nan 0.000 0.522 29 F N 5.489 125.319 119.950 -0.201 0.000 2.039 29 F HA -0.281 4.246 4.527 0.000 0.000 0.296 29 F C 2.443 178.364 175.800 0.201 0.000 1.119 29 F CA 2.854 60.786 58.000 -0.113 0.000 1.211 29 F CB -1.449 37.460 39.000 -0.152 0.000 0.956 29 F HN 0.694 nan 8.300 nan 0.000 0.496 30 T N -1.361 113.166 114.554 -0.045 0.000 2.607 30 T HA -0.175 4.175 4.350 0.000 0.000 0.267 30 T C 2.260 176.922 174.700 -0.063 0.000 1.049 30 T CA 1.405 63.415 62.100 -0.149 0.000 1.162 30 T CB -1.848 67.042 68.868 0.038 0.000 0.863 30 T HN 0.425 nan 8.240 nan 0.000 0.424 31 G N 0.605 109.395 108.800 -0.017 0.000 2.663 31 G HA2 0.097 4.057 3.960 0.000 0.000 0.212 31 G HA3 0.097 4.057 3.960 0.000 0.000 0.212 31 G C -0.158 174.519 174.900 -0.371 0.000 1.142 31 G CA 0.391 45.372 45.100 -0.199 0.000 0.762 31 G HN 0.642 nan 8.290 nan 0.000 0.551 32 Y N -2.263 118.053 120.300 0.026 0.000 2.638 32 Y HA 0.462 5.012 4.550 0.000 0.000 0.339 32 Y C -0.069 175.827 175.900 -0.006 0.000 1.084 32 Y CA -1.357 56.755 58.100 0.019 0.000 1.068 32 Y CB 1.335 39.800 38.460 0.010 0.000 1.294 32 Y HN -0.131 nan 8.280 nan 0.000 0.480 33 N N 0.549 119.358 118.700 0.181 0.000 2.477 33 N HA 0.563 5.303 4.740 0.000 0.000 0.284 33 N C -1.461 174.119 175.510 0.117 0.000 1.182 33 N CA -0.696 52.426 53.050 0.120 0.000 0.949 33 N CB 0.998 39.566 38.487 0.134 0.000 1.204 33 N HN 0.510 nan 8.380 nan 0.000 0.526 34 M N 1.618 121.282 119.600 0.107 0.000 2.078 34 M HA 0.400 4.880 4.480 0.000 0.000 0.320 34 M C -1.438 174.884 176.300 0.037 0.000 0.969 34 M CA -0.281 55.047 55.300 0.048 0.000 0.929 34 M CB 0.411 33.064 32.600 0.089 0.000 1.504 34 M HN 0.359 nan 8.290 nan 0.000 0.419 35 N N 3.494 122.143 118.700 -0.085 0.000 2.456 35 N HA 0.448 5.188 4.740 0.000 0.000 0.296 35 N C -1.812 173.501 175.510 -0.330 0.000 1.102 35 N CA -0.130 52.898 53.050 -0.036 0.000 0.924 35 N CB 1.354 39.869 38.487 0.047 0.000 1.186 35 N HN 0.598 nan 8.380 nan 0.000 0.492 36 W N 1.038 122.184 121.300 -0.257 0.000 2.619 36 W HA 0.458 5.118 4.660 0.000 0.000 0.327 36 W C -0.576 175.802 176.519 -0.234 0.000 1.027 36 W CA -0.574 56.645 57.345 -0.210 0.000 1.233 36 W CB 1.054 30.421 29.460 -0.155 0.000 1.370 36 W HN -0.012 nan 8.180 nan 0.000 0.453 37 V N 3.087 123.054 119.914 0.088 0.000 2.715 37 V HA 0.548 4.668 4.120 0.000 0.000 0.310 37 V C -0.252 175.977 176.094 0.224 0.000 1.054 37 V CA -1.529 60.847 62.300 0.127 0.000 0.928 37 V CB 1.782 33.691 31.823 0.143 0.000 1.007 37 V HN 0.421 nan 8.190 nan 0.000 0.437 38 K N 2.927 123.376 120.400 0.081 0.000 2.270 38 K HA 0.588 4.908 4.320 0.000 0.000 0.255 38 K C -0.896 175.677 176.600 -0.046 0.000 0.936 38 K CA -0.609 55.573 56.287 -0.175 0.000 0.809 38 K CB 1.862 34.174 32.500 -0.312 0.000 1.131 38 K HN 0.771 nan 8.250 nan 0.000 0.427 39 Q N 3.168 122.927 119.800 -0.069 0.000 2.771 39 Q HA 0.185 4.525 4.340 0.000 0.000 0.247 39 Q C -1.336 174.647 176.000 -0.028 0.000 0.986 39 Q CA -0.580 55.237 55.803 0.024 0.000 0.713 39 Q CB 1.049 29.863 28.738 0.128 0.000 1.241 39 Q HN 0.735 nan 8.270 nan 0.000 0.488 40 S N 2.968 118.654 115.700 -0.022 0.000 2.488 40 S HA 0.136 4.606 4.470 0.000 0.000 0.278 40 S C 0.587 175.202 174.600 0.026 0.000 1.259 40 S CA -0.256 57.942 58.200 -0.003 0.000 1.061 40 S CB 0.831 64.053 63.200 0.036 0.000 0.910 40 S HN 0.878 nan 8.310 nan 0.000 0.491 41 N N 1.788 120.504 118.700 0.026 0.000 2.850 41 N HA -0.191 4.549 4.740 0.000 0.000 0.249 41 N C 0.912 176.443 175.510 0.035 0.000 1.060 41 N CA 1.779 54.853 53.050 0.039 0.000 0.825 41 N CB -1.514 37.001 38.487 0.047 0.000 1.132 41 N HN 1.745 nan 8.380 nan 0.000 0.564 42 G N -1.137 107.680 108.800 0.028 0.000 2.168 42 G HA2 -0.383 3.577 3.960 0.000 0.000 0.263 42 G HA3 -0.383 3.577 3.960 0.000 0.000 0.263 42 G C 0.644 175.560 174.900 0.026 0.000 0.977 42 G CA 1.264 46.380 45.100 0.028 0.000 0.659 42 G HN 0.635 nan 8.290 nan 0.000 0.533 43 K N 0.491 120.910 120.400 0.032 0.000 2.958 43 K HA 0.443 4.763 4.320 0.000 0.000 0.304 43 K C 1.492 178.116 176.600 0.039 0.000 0.995 43 K CA 0.203 56.511 56.287 0.034 0.000 1.492 43 K CB -0.341 32.185 32.500 0.043 0.000 1.842 43 K HN 0.459 nan 8.250 nan 0.000 0.725 44 S N 1.678 117.409 115.700 0.052 0.000 2.626 44 S HA 0.022 4.492 4.470 0.000 0.000 0.303 44 S C 0.308 174.961 174.600 0.089 0.000 1.256 44 S CA -0.241 58.002 58.200 0.070 0.000 1.069 44 S CB -0.425 62.824 63.200 0.083 0.000 0.807 44 S HN 0.227 nan 8.310 nan 0.000 0.500 45 L N 2.197 123.482 121.223 0.102 0.000 2.439 45 L HA 0.577 4.917 4.340 0.000 0.000 0.261 45 L C 0.537 177.523 176.870 0.192 0.000 1.153 45 L CA -0.014 54.912 54.840 0.143 0.000 0.808 45 L CB 0.540 42.694 42.059 0.158 0.000 1.126 45 L HN 0.827 nan 8.230 nan 0.000 0.460 46 E N 0.325 120.656 120.200 0.219 0.000 2.311 46 E HA 0.176 4.526 4.350 0.000 0.000 0.281 46 E C -1.972 174.797 176.600 0.282 0.000 0.905 46 E CA -0.651 55.918 56.400 0.282 0.000 0.778 46 E CB 0.981 30.844 29.700 0.272 0.000 1.240 46 E HN 0.443 nan 8.360 nan 0.000 0.410 47 W N 6.841 128.236 121.300 0.159 0.000 2.322 47 W HA 0.369 5.029 4.660 0.000 0.000 0.307 47 W C -0.460 176.132 176.519 0.121 0.000 1.220 47 W CA -0.294 57.113 57.345 0.104 0.000 1.210 47 W CB 0.627 30.188 29.460 0.167 0.000 1.223 47 W HN 0.690 nan 8.180 nan 0.000 0.511 48 I N 5.119 125.347 120.570 -0.570 0.000 3.035 48 I HA 0.388 4.558 4.170 0.000 0.000 0.271 48 I C 1.413 177.016 176.117 -0.857 0.000 1.190 48 I CA 1.228 62.171 61.300 -0.595 0.000 1.472 48 I CB -0.507 37.170 38.000 -0.538 0.000 1.116 48 I HN 0.682 nan 8.210 nan 0.000 0.443 49 G N 0.338 108.235 108.800 -1.504 0.000 2.362 49 G HA2 0.247 4.207 3.960 0.000 0.000 0.288 49 G HA3 0.247 4.207 3.960 0.000 0.000 0.288 49 G C -1.822 172.780 174.900 -0.497 0.000 1.305 49 G CA -0.306 44.014 45.100 -1.301 0.000 0.910 49 G HN 0.285 nan 8.290 nan 0.000 0.518 50 N N -1.544 117.052 118.700 -0.173 0.000 3.243 50 N HA 0.805 5.545 4.740 0.000 0.000 0.280 50 N C -0.497 175.033 175.510 0.032 0.000 1.545 50 N CA -0.663 52.434 53.050 0.077 0.000 0.854 50 N CB 1.287 39.947 38.487 0.289 0.000 1.612 50 N HN 0.839 nan 8.380 nan 0.000 0.577 51 I N -2.030 118.603 120.570 0.106 0.000 4.236 51 I HA 0.449 4.619 4.170 0.000 0.000 0.242 51 I C -2.057 174.117 176.117 0.095 0.000 0.967 51 I CA -1.655 59.700 61.300 0.092 0.000 1.546 51 I CB 1.690 39.764 38.000 0.124 0.000 1.156 51 I HN 0.411 nan 8.210 nan 0.000 0.379 52 P HA 0.109 nan 4.420 nan 0.000 0.220 52 P C 1.084 178.332 177.300 -0.087 0.000 1.051 52 P CA 0.496 63.467 63.100 -0.215 0.000 1.049 52 P CB 0.791 32.053 31.700 -0.729 0.000 0.926 53 Y N -0.040 120.136 120.300 -0.206 0.000 2.070 53 Y HA -0.221 4.329 4.550 0.000 0.000 0.279 53 Y C 2.073 177.803 175.900 -0.284 0.000 1.134 53 Y CA 2.084 60.012 58.100 -0.287 0.000 1.113 53 Y CB -0.844 37.342 38.460 -0.457 0.000 0.981 53 Y HN -0.170 nan 8.280 nan 0.000 0.487 54 Y N -0.804 119.579 120.300 0.138 0.000 2.517 54 Y HA 0.226 4.776 4.550 0.000 0.000 0.281 54 Y C 1.921 177.831 175.900 0.017 0.000 1.125 54 Y CA 0.492 58.626 58.100 0.057 0.000 1.283 54 Y CB -0.280 38.261 38.460 0.134 0.000 1.042 54 Y HN 0.264 nan 8.280 nan 0.000 0.547 55 G N 0.515 109.406 108.800 0.151 0.000 2.221 55 G HA2 -0.205 3.755 3.960 0.000 0.000 0.265 55 G HA3 -0.205 3.755 3.960 0.000 0.000 0.265 55 G C 0.476 175.446 174.900 0.116 0.000 1.041 55 G CA 0.094 45.257 45.100 0.104 0.000 0.807 55 G HN 0.709 nan 8.290 nan 0.000 0.502 56 G N -0.701 108.182 108.800 0.138 0.000 2.348 56 G HA2 0.681 4.641 3.960 0.000 0.000 0.312 56 G HA3 0.681 4.641 3.960 0.000 0.000 0.312 56 G C -0.166 174.788 174.900 0.089 0.000 1.126 56 G CA -0.840 44.326 45.100 0.110 0.000 0.865 56 G HN 0.610 nan 8.290 nan 0.000 0.474 57 I N 1.191 121.806 120.570 0.074 0.000 2.530 57 I HA 0.417 4.587 4.170 0.000 0.000 0.297 57 I C 0.065 176.170 176.117 -0.021 0.000 1.011 57 I CA -0.758 60.538 61.300 -0.006 0.000 1.107 57 I CB 2.521 40.497 38.000 -0.041 0.000 1.285 57 I HN 0.519 nan 8.210 nan 0.000 0.436 58 S N 4.066 119.707 115.700 -0.099 0.000 2.513 58 S HA 0.708 5.178 4.470 0.000 0.000 0.299 58 S C -1.201 173.257 174.600 -0.237 0.000 1.087 58 S CA -0.798 57.425 58.200 0.038 0.000 1.012 58 S CB 1.280 64.630 63.200 0.251 0.000 1.044 58 S HN 0.393 nan 8.310 nan 0.000 0.485 59 Y N 1.316 121.692 120.300 0.126 0.000 2.409 59 Y HA 0.444 4.994 4.550 0.000 0.000 0.343 59 Y C 0.511 176.465 175.900 0.090 0.000 0.973 59 Y CA -0.972 57.122 58.100 -0.009 0.000 1.064 59 Y CB 1.329 39.807 38.460 0.030 0.000 1.207 59 Y HN 0.762 nan 8.280 nan 0.000 0.452 60 N N 2.786 121.531 118.700 0.075 0.000 2.412 60 N HA -0.091 4.649 4.740 0.000 0.000 0.254 60 N C 0.808 176.504 175.510 0.311 0.000 1.232 60 N CA 0.225 53.502 53.050 0.379 0.000 0.880 60 N CB 1.026 39.817 38.487 0.506 0.000 1.076 60 N HN 0.689 nan 8.380 nan 0.000 0.458 61 Q N 3.696 123.654 119.800 0.264 0.000 2.268 61 Q HA -0.226 4.114 4.340 0.000 0.000 0.210 61 Q C 1.105 177.127 176.000 0.036 0.000 0.988 61 Q CA 1.875 57.765 55.803 0.145 0.000 0.883 61 Q CB -0.343 28.468 28.738 0.123 0.000 0.911 61 Q HN 0.801 nan 8.270 nan 0.000 0.430 62 K N -1.323 119.037 120.400 -0.068 0.000 2.313 62 K HA 0.134 4.454 4.320 0.000 0.000 0.197 62 K C 1.484 177.859 176.600 -0.376 0.000 1.061 62 K CA 0.267 56.388 56.287 -0.277 0.000 0.980 62 K CB -0.073 32.161 32.500 -0.443 0.000 0.888 62 K HN 0.006 nan 8.250 nan 0.000 0.502 63 F N 2.530 122.514 119.950 0.056 0.000 2.811 63 F HA 0.218 4.745 4.527 0.000 0.000 0.301 63 F C 2.117 177.896 175.800 -0.035 0.000 1.151 63 F CA 0.003 58.018 58.000 0.026 0.000 1.412 63 F CB -0.063 38.964 39.000 0.044 0.000 1.113 63 F HN -0.047 nan 8.300 nan 0.000 0.579 64 K N 1.089 121.520 120.400 0.052 0.000 2.034 64 K HA -0.174 4.146 4.320 0.000 0.000 0.214 64 K C 2.455 178.879 176.600 -0.293 0.000 1.051 64 K CA 1.881 58.058 56.287 -0.183 0.000 0.931 64 K CB -0.878 31.588 32.500 -0.057 0.000 0.715 64 K HN 0.277 nan 8.250 nan 0.000 0.446 65 G N -0.338 108.373 108.800 -0.149 0.000 2.442 65 G HA2 -0.246 3.714 3.960 0.000 0.000 0.219 65 G HA3 -0.246 3.714 3.960 0.000 0.000 0.219 65 G C 1.329 176.156 174.900 -0.122 0.000 1.141 65 G CA 1.094 46.117 45.100 -0.128 0.000 0.763 65 G HN 0.314 nan 8.290 nan 0.000 0.554 66 R N -0.500 119.950 120.500 -0.083 0.000 2.446 66 R HA 0.497 4.837 4.340 0.000 0.000 0.254 66 R C 0.899 177.164 176.300 -0.059 0.000 0.918 66 R CA 0.364 56.428 56.100 -0.058 0.000 1.069 66 R CB 0.722 31.014 30.300 -0.014 0.000 1.194 66 R HN 0.306 nan 8.270 nan 0.000 0.534 67 A N 0.396 123.190 122.820 -0.043 0.000 2.286 67 A HA 0.629 4.949 4.320 0.000 0.000 0.286 67 A C -0.409 177.170 177.584 -0.008 0.000 1.097 67 A CA -0.013 52.011 52.037 -0.021 0.000 0.821 67 A CB 0.811 19.855 19.000 0.074 0.000 1.076 67 A HN 0.071 nan 8.150 nan 0.000 0.490 68 T N 2.685 117.239 114.554 -0.001 0.000 3.187 68 T HA 0.385 4.735 4.350 0.000 0.000 0.328 68 T C -0.881 173.842 174.700 0.038 0.000 0.951 68 T CA -0.405 61.727 62.100 0.054 0.000 1.049 68 T CB 0.255 69.106 68.868 -0.029 0.000 1.015 68 T HN 0.386 nan 8.240 nan 0.000 0.461 69 L N 4.067 125.368 121.223 0.130 0.000 2.334 69 L HA 0.773 5.113 4.340 0.000 0.000 0.277 69 L C 0.967 177.902 176.870 0.108 0.000 1.075 69 L CA -0.147 54.716 54.840 0.040 0.000 0.804 69 L CB 0.748 42.806 42.059 -0.001 0.000 1.174 69 L HN 0.816 nan 8.230 nan 0.000 0.438 70 T N -0.626 114.026 114.554 0.163 0.000 2.816 70 T HA 0.775 5.125 4.350 0.000 0.000 0.299 70 T C -0.724 174.165 174.700 0.315 0.000 1.230 70 T CA -0.694 61.528 62.100 0.203 0.000 1.007 70 T CB 2.021 70.983 68.868 0.156 0.000 1.289 70 T HN 0.193 nan 8.240 nan 0.000 0.508 71 V N 0.498 120.593 119.914 0.302 0.000 2.962 71 V HA 0.649 4.769 4.120 0.000 0.000 0.313 71 V C -1.371 174.948 176.094 0.374 0.000 1.099 71 V CA -0.672 61.862 62.300 0.390 0.000 0.971 71 V CB 2.093 34.108 31.823 0.321 0.000 1.028 71 V HN 1.106 nan 8.190 nan 0.000 0.430 72 D N 3.185 123.820 120.400 0.392 0.000 2.408 72 D HA 0.292 4.932 4.640 0.000 0.000 0.261 72 D C 0.766 177.195 176.300 0.216 0.000 1.190 72 D CA -0.418 53.746 54.000 0.273 0.000 0.910 72 D CB 1.264 42.232 40.800 0.280 0.000 1.097 72 D HN 0.555 nan 8.370 nan 0.000 0.522 73 K N 0.946 121.512 120.400 0.277 0.000 2.032 73 K HA -0.116 4.204 4.320 0.000 0.000 0.209 73 K C 1.786 178.454 176.600 0.114 0.000 1.048 73 K CA 0.713 57.178 56.287 0.297 0.000 0.927 73 K CB -0.163 32.474 32.500 0.228 0.000 0.712 73 K HN 0.122 nan 8.250 nan 0.000 0.441 74 S N 1.362 117.100 115.700 0.064 0.000 2.365 74 S HA -0.131 4.339 4.470 0.000 0.000 0.225 74 S C 2.146 176.728 174.600 -0.031 0.000 1.039 74 S CA 2.023 60.233 58.200 0.018 0.000 1.033 74 S CB -0.184 63.028 63.200 0.021 0.000 0.887 74 S HN 0.508 nan 8.310 nan 0.000 0.447 75 S N -0.337 115.333 115.700 -0.050 0.000 2.501 75 S HA 0.249 4.719 4.470 0.000 0.000 0.220 75 S C 0.738 175.176 174.600 -0.270 0.000 0.997 75 S CA 0.451 58.585 58.200 -0.109 0.000 0.919 75 S CB 0.172 63.341 63.200 -0.052 0.000 0.778 75 S HN 0.259 nan 8.310 nan 0.000 0.523 76 S N 1.174 116.624 115.700 -0.418 0.000 3.858 76 S HA -0.108 4.362 4.470 0.000 0.000 0.356 76 S C -0.400 173.508 174.600 -1.154 0.000 1.013 76 S CA 0.670 58.205 58.200 -1.107 0.000 1.083 76 S CB -1.719 61.038 63.200 -0.737 0.000 0.883 76 S HN 0.753 nan 8.310 nan 0.000 0.475 77 T N 1.705 115.830 114.554 -0.715 0.000 2.848 77 T HA 0.723 5.073 4.350 0.000 0.000 0.285 77 T C 0.010 174.516 174.700 -0.323 0.000 0.995 77 T CA 0.137 61.947 62.100 -0.483 0.000 0.970 77 T CB 1.836 70.483 68.868 -0.369 0.000 0.976 77 T HN 0.594 nan 8.240 nan 0.000 0.441 78 A N 2.956 125.637 122.820 -0.232 0.000 2.303 78 A HA 0.862 5.182 4.320 0.000 0.000 0.317 78 A C -1.403 176.099 177.584 -0.137 0.000 1.149 78 A CA -0.517 51.569 52.037 0.083 0.000 0.822 78 A CB 0.510 19.705 19.000 0.324 0.000 1.131 78 A HN 0.806 nan 8.150 nan 0.000 0.493 79 Y N -0.365 120.111 120.300 0.294 0.000 2.609 79 Y HA 0.715 5.265 4.550 0.000 0.000 0.342 79 Y C -0.082 175.605 175.900 -0.355 0.000 1.058 79 Y CA -0.797 57.322 58.100 0.031 0.000 1.055 79 Y CB 2.377 40.824 38.460 -0.022 0.000 1.292 79 Y HN 0.623 nan 8.280 nan 0.000 0.476 80 M N 2.710 122.050 119.600 -0.434 0.000 2.215 80 M HA 0.279 4.759 4.480 0.000 0.000 0.251 80 M C -1.862 174.179 176.300 -0.431 0.000 0.987 80 M CA -0.312 54.566 55.300 -0.705 0.000 1.025 80 M CB 1.621 33.320 32.600 -1.500 0.000 2.064 80 M HN 0.906 nan 8.290 nan 0.000 0.473 81 Q N 3.615 123.253 119.800 -0.272 0.000 2.215 81 Q HA 0.905 5.245 4.340 0.000 0.000 0.256 81 Q C -1.833 174.044 176.000 -0.205 0.000 0.972 81 Q CA -0.470 55.213 55.803 -0.201 0.000 0.889 81 Q CB 1.804 30.463 28.738 -0.132 0.000 1.281 81 Q HN 0.788 nan 8.270 nan 0.000 0.456 82 L N 1.532 122.758 121.223 0.005 0.000 2.705 82 L HA 0.353 4.693 4.340 0.000 0.000 0.260 82 L C -0.988 175.906 176.870 0.039 0.000 0.921 82 L CA -0.604 54.251 54.840 0.025 0.000 0.948 82 L CB 2.371 44.442 42.059 0.020 0.000 1.427 82 L HN 0.644 nan 8.230 nan 0.000 0.432 83 T N -0.816 113.770 114.554 0.055 0.000 2.948 83 T HA 0.209 4.559 4.350 0.000 0.000 0.285 83 T C 1.074 175.816 174.700 0.071 0.000 1.019 83 T CA -0.035 62.098 62.100 0.055 0.000 1.013 83 T CB 1.724 70.623 68.868 0.052 0.000 1.117 83 T HN 0.748 nan 8.240 nan 0.000 0.533 84 S N 0.344 116.085 115.700 0.068 0.000 2.537 84 S HA -0.062 4.408 4.470 0.000 0.000 0.240 84 S C 1.167 175.823 174.600 0.092 0.000 0.981 84 S CA 0.691 58.940 58.200 0.081 0.000 0.948 84 S CB -0.263 62.981 63.200 0.074 0.000 0.759 84 S HN 0.670 nan 8.310 nan 0.000 0.531 85 E N 0.985 121.241 120.200 0.095 0.000 2.478 85 E HA 0.004 4.355 4.350 0.000 0.000 0.194 85 E C 0.419 177.108 176.600 0.148 0.000 1.045 85 E CA 0.372 56.837 56.400 0.109 0.000 0.868 85 E CB -0.079 29.680 29.700 0.099 0.000 0.885 85 E HN 0.564 nan 8.360 nan 0.000 0.505 86 D N 0.979 121.475 120.400 0.160 0.000 2.277 86 D HA -0.068 4.572 4.640 0.000 0.000 0.208 86 D C 0.380 176.824 176.300 0.239 0.000 0.962 86 D CA 0.371 54.506 54.000 0.226 0.000 0.865 86 D CB -0.067 40.840 40.800 0.179 0.000 0.939 86 D HN -0.050 nan 8.370 nan 0.000 0.510 87 S N 0.400 116.196 115.700 0.161 0.000 2.611 87 S HA 0.437 4.907 4.470 0.000 0.000 0.317 87 S C 0.213 174.856 174.600 0.071 0.000 1.208 87 S CA -0.329 57.948 58.200 0.128 0.000 1.217 87 S CB 0.304 63.570 63.200 0.110 0.000 1.085 87 S HN 0.290 nan 8.310 nan 0.000 0.529 88 A N 3.160 125.992 122.820 0.019 0.000 2.493 88 A HA 0.734 5.054 4.320 0.000 0.000 0.300 88 A C -1.018 176.413 177.584 -0.256 0.000 1.152 88 A CA -0.877 51.059 52.037 -0.168 0.000 0.643 88 A CB 0.633 19.423 19.000 -0.350 0.000 1.316 88 A HN 0.670 nan 8.150 nan 0.000 0.469 89 V N 0.690 120.403 119.914 -0.336 0.000 2.427 89 V HA 0.476 4.596 4.120 0.000 0.000 0.286 89 V C -1.253 174.563 176.094 -0.463 0.000 1.034 89 V CA -0.104 62.014 62.300 -0.304 0.000 0.893 89 V CB 0.693 32.358 31.823 -0.264 0.000 0.982 89 V HN 0.640 nan 8.190 nan 0.000 0.452 90 Y N 3.745 123.967 120.300 -0.130 0.000 2.352 90 Y HA 0.611 5.161 4.550 0.000 0.000 0.339 90 Y C -0.564 175.315 175.900 -0.035 0.000 0.992 90 Y CA -0.555 57.556 58.100 0.019 0.000 1.100 90 Y CB 1.634 40.151 38.460 0.094 0.000 1.192 90 Y HN 0.526 nan 8.280 nan 0.000 0.458 91 Y N 2.084 122.575 120.300 0.317 0.000 2.331 91 Y HA 0.435 4.985 4.550 0.000 0.000 0.334 91 Y C 0.037 175.878 175.900 -0.098 0.000 0.960 91 Y CA -1.449 56.759 58.100 0.180 0.000 1.130 91 Y CB 1.142 39.790 38.460 0.313 0.000 1.164 91 Y HN 0.745 nan 8.280 nan 0.000 0.458 92 c N 1.302 119.687 118.600 -0.359 0.000 2.466 92 c HA 0.976 5.546 4.570 0.000 0.000 0.379 92 c C 0.235 173.959 174.090 -0.611 0.000 1.251 92 c CA -0.633 55.005 56.329 -1.152 0.000 2.263 92 c CB -0.125 41.317 42.510 -1.780 0.000 2.511 92 c HN 0.993 nan 8.230 nan 0.000 0.573 93 A N 2.699 125.101 122.820 -0.698 0.000 2.547 93 A HA 0.781 5.101 4.320 0.000 0.000 0.297 93 A C -0.594 176.747 177.584 -0.406 0.000 1.056 93 A CA -0.670 50.952 52.037 -0.691 0.000 0.688 93 A CB 1.059 19.226 19.000 -1.388 0.000 1.282 93 A HN 1.076 nan 8.150 nan 0.000 0.400 94 R N 0.796 121.146 120.500 -0.250 0.000 2.500 94 R HA 0.729 5.069 4.340 0.000 0.000 0.277 94 R C -0.228 176.077 176.300 0.009 0.000 1.026 94 R CA 0.587 56.625 56.100 -0.104 0.000 1.058 94 R CB 1.037 31.212 30.300 -0.209 0.000 1.078 94 R HN 1.275 nan 8.270 nan 0.000 0.509 95 S N 2.835 118.588 115.700 0.089 0.000 2.547 95 S HA 0.465 4.935 4.470 0.000 0.000 0.270 95 S C -0.778 173.909 174.600 0.146 0.000 1.150 95 S CA -1.217 57.039 58.200 0.093 0.000 0.850 95 S CB 1.419 64.677 63.200 0.098 0.000 1.118 95 S HN 0.687 nan 8.310 nan 0.000 0.461 96 R N 1.118 121.678 120.500 0.101 0.000 2.783 96 R HA 0.368 4.708 4.340 0.000 0.000 0.276 96 R C 1.253 177.561 176.300 0.013 0.000 1.223 96 R CA 0.139 56.282 56.100 0.071 0.000 1.173 96 R CB -1.151 29.157 30.300 0.014 0.000 1.157 96 R HN 0.884 nan 8.270 nan 0.000 0.600 97 T N -1.369 113.168 114.554 -0.029 0.000 2.857 97 T HA -0.144 4.206 4.350 0.000 0.000 0.266 97 T C 1.151 175.835 174.700 -0.027 0.000 1.048 97 T CA 1.601 63.691 62.100 -0.016 0.000 1.139 97 T CB -0.220 68.637 68.868 -0.018 0.000 0.874 97 T HN 0.809 nan 8.240 nan 0.000 0.455 98 D N -0.396 119.976 120.400 -0.047 0.000 2.500 98 D HA 0.249 4.889 4.640 0.000 0.000 0.217 98 D C 0.604 176.855 176.300 -0.082 0.000 1.159 98 D CA -0.324 53.642 54.000 -0.055 0.000 0.828 98 D CB 0.062 40.833 40.800 -0.048 0.000 1.039 98 D HN 0.295 nan 8.370 nan 0.000 0.512 99 L N -0.597 120.573 121.223 -0.089 0.000 2.693 99 L HA 0.522 4.862 4.340 0.000 0.000 0.253 99 L C -0.580 176.177 176.870 -0.188 0.000 1.155 99 L CA -1.348 53.416 54.840 -0.127 0.000 1.026 99 L CB 0.556 42.556 42.059 -0.098 0.000 1.817 99 L HN -0.106 nan 8.230 nan 0.000 0.556 100 F N -0.542 119.363 119.950 -0.075 0.000 2.375 100 F HA 0.264 4.791 4.527 0.000 0.000 0.361 100 F C 0.699 176.426 175.800 -0.122 0.000 1.117 100 F CA -0.804 57.082 58.000 -0.190 0.000 1.037 100 F CB 0.537 39.238 39.000 -0.497 0.000 1.192 100 F HN 0.281 nan 8.300 nan 0.000 0.452 101 D N 1.872 122.241 120.400 -0.050 0.000 2.095 101 D HA -0.152 4.488 4.640 0.000 0.000 0.192 101 D C -0.376 175.711 176.300 -0.355 0.000 0.990 101 D CA 2.102 55.984 54.000 -0.198 0.000 0.836 101 D CB 0.068 40.787 40.800 -0.136 0.000 0.979 101 D HN 0.426 nan 8.370 nan 0.000 0.447 102 Y N -2.093 118.161 120.300 -0.077 0.000 2.492 102 Y HA 0.390 4.940 4.550 0.000 0.000 0.346 102 Y C -0.828 175.035 175.900 -0.062 0.000 0.997 102 Y CA -1.056 57.047 58.100 0.006 0.000 1.025 102 Y CB 1.489 39.896 38.460 -0.088 0.000 1.263 102 Y HN -0.147 nan 8.280 nan 0.000 0.454 103 W N 1.008 122.350 121.300 0.070 0.000 2.689 103 W HA 0.703 5.363 4.660 0.000 0.000 0.340 103 W C 0.404 176.955 176.519 0.053 0.000 1.060 103 W CA -1.161 56.185 57.345 0.001 0.000 1.218 103 W CB 1.413 30.815 29.460 -0.096 0.000 1.410 103 W HN 0.702 nan 8.180 nan 0.000 0.528 104 G N 1.229 110.201 108.800 0.286 0.000 2.651 104 G HA2 0.177 4.137 3.960 0.000 0.000 0.260 104 G HA3 0.177 4.137 3.960 0.000 0.000 0.260 104 G C 0.699 175.811 174.900 0.353 0.000 1.216 104 G CA -0.383 44.838 45.100 0.202 0.000 0.913 104 G HN 0.570 nan 8.290 nan 0.000 0.535 105 Q N -0.254 119.666 119.800 0.200 0.000 2.435 105 Q HA 0.257 4.597 4.340 0.000 0.000 0.207 105 Q C 0.811 176.858 176.000 0.078 0.000 0.956 105 Q CA 1.064 56.973 55.803 0.177 0.000 0.917 105 Q CB -0.080 28.705 28.738 0.079 0.000 0.997 105 Q HN 1.711 nan 8.270 nan 0.000 0.497 106 G N -0.386 108.330 108.800 -0.140 0.000 2.570 106 G HA2 -0.057 3.903 3.960 0.000 0.000 0.686 106 G HA3 -0.057 3.903 3.960 0.000 0.000 0.686 106 G C -0.994 173.776 174.900 -0.217 0.000 1.257 106 G CA -0.341 44.422 45.100 -0.563 0.000 0.846 106 G HN 0.169 nan 8.290 nan 0.000 0.627 107 T N 1.269 115.704 114.554 -0.198 0.000 3.798 107 T HA 0.530 4.880 4.350 0.000 0.000 0.339 107 T C 0.069 174.755 174.700 -0.022 0.000 0.967 107 T CA 0.094 62.165 62.100 -0.048 0.000 1.046 107 T CB 1.062 69.960 68.868 0.050 0.000 1.092 107 T HN 0.973 nan 8.240 nan 0.000 0.465 108 T N 3.677 118.206 114.554 -0.043 0.000 2.870 108 T HA 0.437 4.787 4.350 0.000 0.000 0.300 108 T C -0.061 174.649 174.700 0.016 0.000 0.989 108 T CA -0.324 61.758 62.100 -0.030 0.000 1.139 108 T CB 0.403 69.237 68.868 -0.056 0.000 0.920 108 T HN 0.413 nan 8.240 nan 0.000 0.537 109 L N 3.891 125.152 121.223 0.063 0.000 2.442 109 L HA 0.395 4.735 4.340 0.000 0.000 0.261 109 L C -0.329 176.587 176.870 0.077 0.000 1.000 109 L CA -0.223 54.672 54.840 0.091 0.000 0.882 109 L CB 1.177 43.358 42.059 0.203 0.000 1.207 109 L HN 0.576 nan 8.230 nan 0.000 0.443 110 T N 3.625 118.196 114.554 0.028 0.000 2.771 110 T HA 0.451 4.801 4.350 0.000 0.000 0.291 110 T C -0.162 174.579 174.700 0.069 0.000 0.954 110 T CA -0.313 61.810 62.100 0.039 0.000 1.045 110 T CB 1.370 70.213 68.868 -0.041 0.000 0.917 110 T HN 0.269 nan 8.240 nan 0.000 0.484 111 V N 3.492 123.469 119.914 0.105 0.000 2.275 111 V HA 0.610 4.730 4.120 0.000 0.000 0.272 111 V C 0.189 176.363 176.094 0.133 0.000 1.028 111 V CA -0.413 61.949 62.300 0.103 0.000 0.810 111 V CB 0.570 32.449 31.823 0.094 0.000 1.043 111 V HN 0.939 nan 8.190 nan 0.000 0.453 112 S N 2.778 118.573 115.700 0.157 0.000 2.685 112 S HA 0.611 5.081 4.470 0.000 0.000 0.282 112 S C 0.777 175.468 174.600 0.152 0.000 1.159 112 S CA 0.031 58.347 58.200 0.192 0.000 0.833 112 S CB 2.475 65.912 63.200 0.395 0.000 1.151 112 S HN 0.420 nan 8.310 nan 0.000 0.485 113 S N 1.089 116.855 115.700 0.110 0.000 2.370 113 S HA 0.439 4.909 4.470 0.000 0.000 0.214 113 S C 0.929 175.561 174.600 0.054 0.000 1.033 113 S CA 0.429 58.665 58.200 0.059 0.000 0.941 113 S CB -0.779 62.429 63.200 0.012 0.000 0.886 113 S HN 1.218 nan 8.310 nan 0.000 0.521 114 A N 2.705 125.501 122.820 -0.040 0.000 2.611 114 A HA -0.088 4.232 4.320 0.000 0.000 0.239 114 A C 0.148 177.748 177.584 0.027 0.000 0.995 114 A CA 0.782 52.711 52.037 -0.180 0.000 0.813 114 A CB -0.179 18.368 19.000 -0.756 0.000 0.880 114 A HN 0.446 nan 8.150 nan 0.000 0.481 115 K N 2.029 122.435 120.400 0.010 0.000 2.322 115 K HA 0.187 4.507 4.320 0.000 0.000 0.283 115 K C 0.398 177.147 176.600 0.248 0.000 1.042 115 K CA -0.054 56.301 56.287 0.113 0.000 0.958 115 K CB 0.460 32.995 32.500 0.059 0.000 0.984 115 K HN 0.757 nan 8.250 nan 0.000 0.473 116 T N 2.539 117.268 114.554 0.292 0.000 2.939 116 T HA -0.016 4.334 4.350 0.000 0.000 0.312 116 T C -0.040 174.843 174.700 0.305 0.000 1.064 116 T CA 0.470 62.781 62.100 0.351 0.000 1.136 116 T CB 0.149 69.150 68.868 0.223 0.000 1.035 116 T HN 0.505 nan 8.240 nan 0.000 0.538 117 T N 2.477 117.258 114.554 0.378 0.000 2.890 117 T HA 0.638 4.988 4.350 0.000 0.000 0.295 117 T C 0.065 174.875 174.700 0.182 0.000 0.993 117 T CA -0.849 61.398 62.100 0.245 0.000 0.979 117 T CB 1.524 70.513 68.868 0.201 0.000 0.967 117 T HN 0.741 nan 8.240 nan 0.000 0.441 118 A N 4.944 127.816 122.820 0.086 0.000 2.313 118 A HA 0.775 5.095 4.320 0.000 0.000 0.261 118 A C -2.211 175.316 177.584 -0.095 0.000 1.090 118 A CA -1.336 50.634 52.037 -0.112 0.000 0.807 118 A CB -0.112 18.887 19.000 -0.002 0.000 1.055 118 A HN 0.576 nan 8.150 nan 0.000 0.492 119 P HA 0.390 nan 4.420 nan 0.000 0.283 119 P C -0.953 176.284 177.300 -0.106 0.000 1.278 119 P CA -0.514 62.559 63.100 -0.046 0.000 0.834 119 P CB 1.450 33.049 31.700 -0.169 0.000 1.150 120 S N -0.187 115.445 115.700 -0.113 0.000 2.530 120 S HA 0.407 4.877 4.470 0.000 0.000 0.322 120 S C -0.108 174.144 174.600 -0.581 0.000 1.085 120 S CA -0.635 57.367 58.200 -0.331 0.000 1.096 120 S CB 0.733 63.780 63.200 -0.254 0.000 0.988 120 S HN 0.179 nan 8.310 nan 0.000 0.466 121 V N 4.252 123.807 119.914 -0.599 0.000 2.427 121 V HA 0.499 4.619 4.120 0.000 0.000 0.286 121 V C -1.253 174.492 176.094 -0.581 0.000 1.034 121 V CA -0.541 61.478 62.300 -0.469 0.000 0.893 121 V CB 0.448 32.105 31.823 -0.277 0.000 0.982 121 V HN 0.829 nan 8.190 nan 0.000 0.452 122 Y N 4.621 124.913 120.300 -0.013 0.000 2.406 122 Y HA 0.522 5.072 4.550 0.000 0.000 0.340 122 Y C -2.423 173.483 175.900 0.010 0.000 0.975 122 Y CA -3.123 54.978 58.100 0.003 0.000 1.056 122 Y CB 1.724 40.193 38.460 0.015 0.000 1.210 122 Y HN 0.455 nan 8.280 nan 0.000 0.448 123 P HA 0.140 nan 4.420 nan 0.000 0.268 123 P C -0.812 176.569 177.300 0.135 0.000 1.205 123 P CA 0.151 63.326 63.100 0.126 0.000 0.771 123 P CB 0.762 32.534 31.700 0.121 0.000 0.858 124 L N 2.110 123.407 121.223 0.123 0.000 2.345 124 L HA 0.621 4.961 4.340 0.000 0.000 0.274 124 L C 0.198 177.103 176.870 0.058 0.000 0.999 124 L CA -0.754 54.142 54.840 0.093 0.000 0.849 124 L CB 1.446 43.563 42.059 0.096 0.000 1.220 124 L HN 0.354 nan 8.230 nan 0.000 0.422 125 A N 4.918 127.783 122.820 0.074 0.000 2.324 125 A HA 0.849 5.169 4.320 0.000 0.000 0.330 125 A C -2.429 175.208 177.584 0.090 0.000 1.165 125 A CA -1.602 50.489 52.037 0.091 0.000 0.813 125 A CB 0.572 19.692 19.000 0.200 0.000 1.197 125 A HN 0.432 nan 8.150 nan 0.000 0.484 126 P HA 0.102 nan 4.420 nan 0.000 0.260 126 P C 1.329 178.685 177.300 0.093 0.000 1.172 126 P CA 0.075 63.230 63.100 0.093 0.000 0.760 126 P CB 0.079 31.857 31.700 0.131 0.000 0.773 127 V N 2.552 122.502 119.914 0.060 0.000 2.325 127 V HA -0.344 3.776 4.120 0.000 0.000 0.244 127 V C 1.125 177.251 176.094 0.055 0.000 1.012 127 V CA 1.942 64.271 62.300 0.048 0.000 1.102 127 V CB -1.300 30.542 31.823 0.033 0.000 0.777 127 V HN 0.788 nan 8.190 nan 0.000 0.503 128 C N -0.945 118.386 119.300 0.052 0.000 3.135 128 C HA 0.565 5.025 4.460 0.000 0.000 0.395 128 C C 0.631 175.643 174.990 0.037 0.000 1.068 128 C CA 0.068 59.114 59.018 0.046 0.000 1.310 128 C CB 0.360 28.120 27.740 0.034 0.000 1.683 128 C HN 1.149 nan 8.230 nan 0.000 0.512 129 G N 1.558 110.381 108.800 0.039 0.000 4.371 129 G HA2 0.243 4.203 3.960 0.000 0.000 0.160 129 G HA3 0.243 4.203 3.960 0.000 0.000 0.160 129 G C 0.006 174.919 174.900 0.023 0.000 1.271 129 G CA 0.932 46.049 45.100 0.028 0.000 0.982 129 G HN 0.760 nan 8.290 nan 0.000 0.318 130 D N 1.369 121.789 120.400 0.034 0.000 2.846 130 D HA -0.135 4.505 4.640 0.000 0.000 0.231 130 D C 0.959 177.270 176.300 0.017 0.000 1.102 130 D CA 1.421 55.435 54.000 0.023 0.000 0.744 130 D CB -1.472 39.320 40.800 -0.013 0.000 1.092 130 D HN 0.816 nan 8.370 nan 0.000 0.437 131 T N -2.947 111.623 114.554 0.027 0.000 2.889 131 T HA 0.508 4.858 4.350 0.000 0.000 0.340 131 T C 1.505 176.220 174.700 0.025 0.000 1.145 131 T CA 0.593 62.706 62.100 0.022 0.000 0.986 131 T CB 0.801 69.684 68.868 0.025 0.000 1.461 131 T HN 0.221 nan 8.240 nan 0.000 0.541 132 T N -3.231 111.336 114.554 0.021 0.000 3.070 132 T HA 0.617 4.967 4.350 0.000 0.000 0.295 132 T C 1.457 176.172 174.700 0.025 0.000 1.221 132 T CA 0.018 62.131 62.100 0.021 0.000 0.926 132 T CB -0.066 68.811 68.868 0.015 0.000 2.158 132 T HN 1.827 nan 8.240 nan 0.000 0.573 133 G N -0.245 108.567 108.800 0.021 0.000 2.211 133 G HA2 -0.100 3.860 3.960 0.000 0.000 0.201 133 G HA3 -0.100 3.860 3.960 0.000 0.000 0.201 133 G C 0.780 175.692 174.900 0.020 0.000 0.997 133 G CA 0.877 45.989 45.100 0.020 0.000 0.652 133 G HN 2.198 nan 8.290 nan 0.000 0.500 134 S N -2.313 113.401 115.700 0.022 0.000 3.146 134 S HA -0.052 4.418 4.470 0.000 0.000 0.285 134 S C 0.654 175.268 174.600 0.024 0.000 1.293 134 S CA 2.367 60.580 58.200 0.021 0.000 1.137 134 S CB -2.062 61.147 63.200 0.015 0.000 1.357 134 S HN 2.948 nan 8.310 nan 0.000 0.678 135 S N -1.411 114.306 115.700 0.029 0.000 2.552 135 S HA 0.744 5.214 4.470 0.000 0.000 0.272 135 S C -1.023 173.599 174.600 0.036 0.000 1.150 135 S CA -0.075 58.142 58.200 0.029 0.000 0.849 135 S CB 1.565 64.773 63.200 0.014 0.000 1.113 135 S HN 1.658 nan 8.310 nan 0.000 0.458 136 V N 1.599 121.536 119.914 0.038 0.000 2.841 136 V HA 0.781 4.901 4.120 0.000 0.000 0.310 136 V C -0.879 175.200 176.094 -0.025 0.000 1.090 136 V CA -0.161 62.164 62.300 0.042 0.000 0.930 136 V CB 2.454 34.354 31.823 0.127 0.000 1.014 136 V HN 1.151 nan 8.190 nan 0.000 0.425 137 T N 7.151 121.680 114.554 -0.042 0.000 2.771 137 T HA 0.699 5.049 4.350 0.000 0.000 0.281 137 T C -0.670 173.944 174.700 -0.144 0.000 0.982 137 T CA -0.145 61.896 62.100 -0.098 0.000 0.978 137 T CB 1.075 69.909 68.868 -0.057 0.000 0.930 137 T HN 0.371 nan 8.240 nan 0.000 0.447 138 L N 2.176 123.241 121.223 -0.262 0.000 2.313 138 L HA 0.916 5.256 4.340 0.000 0.000 0.268 138 L C 0.704 177.479 176.870 -0.158 0.000 1.010 138 L CA -0.251 54.410 54.840 -0.297 0.000 0.814 138 L CB 1.902 43.617 42.059 -0.572 0.000 1.304 138 L HN 0.822 nan 8.230 nan 0.000 0.441 139 G N -0.978 107.858 108.800 0.059 0.000 2.708 139 G HA2 0.580 4.540 3.960 0.000 0.000 0.289 139 G HA3 0.580 4.540 3.960 0.000 0.000 0.289 139 G C -2.137 173.019 174.900 0.427 0.000 1.416 139 G CA -0.500 44.765 45.100 0.275 0.000 0.829 139 G HN 0.722 nan 8.290 nan 0.000 0.480 140 c N 0.821 119.661 118.600 0.400 0.000 2.607 140 c HA 0.740 5.310 4.570 0.000 0.000 0.350 140 c C -1.241 172.927 174.090 0.129 0.000 1.101 140 c CA -0.755 55.669 56.329 0.159 0.000 1.282 140 c CB 0.136 42.545 42.510 -0.168 0.000 1.825 140 c HN 0.870 nan 8.230 nan 0.000 0.460 141 L N 6.849 128.148 121.223 0.126 0.000 2.305 141 L HA 0.729 5.069 4.340 0.000 0.000 0.284 141 L C -0.617 176.325 176.870 0.121 0.000 1.013 141 L CA -0.009 54.922 54.840 0.151 0.000 0.819 141 L CB 1.722 43.899 42.059 0.196 0.000 1.227 141 L HN 0.577 nan 8.230 nan 0.000 0.417 142 V N 5.475 125.448 119.914 0.099 0.000 2.240 142 V HA 0.369 4.489 4.120 0.000 0.000 0.265 142 V C 0.150 176.372 176.094 0.214 0.000 1.073 142 V CA -0.625 61.717 62.300 0.069 0.000 0.857 142 V CB 0.439 32.270 31.823 0.013 0.000 1.114 142 V HN 0.707 nan 8.190 nan 0.000 0.469 143 K N 3.069 123.583 120.400 0.190 0.000 2.156 143 K HA 0.639 4.959 4.320 0.000 0.000 0.271 143 K C 0.618 177.334 176.600 0.194 0.000 0.995 143 K CA 0.265 56.681 56.287 0.214 0.000 0.890 143 K CB 1.360 34.009 32.500 0.249 0.000 1.073 143 K HN 0.887 nan 8.250 nan 0.000 0.454 144 G N 3.722 112.604 108.800 0.138 0.000 2.487 144 G HA2 -0.242 3.718 3.960 0.000 0.000 0.243 144 G HA3 -0.242 3.718 3.960 0.000 0.000 0.243 144 G C -1.009 173.981 174.900 0.150 0.000 0.918 144 G CA 0.665 45.810 45.100 0.075 0.000 1.260 144 G HN 0.647 nan 8.290 nan 0.000 0.408 145 Y N -0.553 119.808 120.300 0.101 0.000 2.677 145 Y HA 0.884 5.434 4.550 0.000 0.000 0.334 145 Y C -0.829 175.280 175.900 0.348 0.000 1.154 145 Y CA -2.981 55.169 58.100 0.084 0.000 1.070 145 Y CB 1.298 39.661 38.460 -0.162 0.000 1.294 145 Y HN 0.778 nan 8.280 nan 0.000 0.475 146 F N 2.366 122.550 119.950 0.389 0.000 2.639 146 F HA 0.658 5.185 4.527 0.000 0.000 0.326 146 F C -3.012 173.059 175.800 0.452 0.000 1.150 146 F CA -2.235 55.990 58.000 0.376 0.000 1.057 146 F CB 2.167 41.270 39.000 0.172 0.000 1.300 146 F HN 0.395 nan 8.300 nan 0.000 0.486 147 P HA 0.256 nan 4.420 nan 0.000 0.328 147 P C 0.282 177.619 177.300 0.062 0.000 1.305 147 P CA 0.145 62.836 63.100 -0.682 0.000 0.745 147 P CB 0.822 31.979 31.700 -0.906 0.000 1.462 148 E N -0.669 119.461 120.200 -0.117 0.000 2.150 148 E HA -0.052 4.298 4.350 0.000 0.000 0.193 148 E C -1.117 175.431 176.600 -0.088 0.000 0.985 148 E CA 0.672 56.892 56.400 -0.301 0.000 0.814 148 E CB -1.586 27.855 29.700 -0.432 0.000 0.752 148 E HN 0.419 nan 8.360 nan 0.000 0.466 149 P HA 0.010 nan 4.420 nan 0.000 0.268 149 P C -0.981 176.289 177.300 -0.050 0.000 1.282 149 P CA 0.396 63.456 63.100 -0.068 0.000 0.880 149 P CB 0.909 32.556 31.700 -0.089 0.000 0.971 150 V N 3.528 123.402 119.914 -0.067 0.000 2.876 150 V HA 0.586 4.706 4.120 0.000 0.000 0.312 150 V C -0.778 175.251 176.094 -0.109 0.000 1.085 150 V CA -0.359 61.865 62.300 -0.126 0.000 0.945 150 V CB 2.762 34.365 31.823 -0.367 0.000 1.017 150 V HN 0.333 nan 8.190 nan 0.000 0.428 151 T N 7.199 121.686 114.554 -0.112 0.000 2.864 151 T HA 0.499 4.849 4.350 0.000 0.000 0.310 151 T C -0.979 173.655 174.700 -0.110 0.000 1.040 151 T CA -0.179 61.867 62.100 -0.090 0.000 0.977 151 T CB 0.749 69.574 68.868 -0.072 0.000 0.976 151 T HN 0.759 nan 8.240 nan 0.000 0.459 152 L N 4.674 125.834 121.223 -0.105 0.000 2.317 152 L HA 0.904 5.244 4.340 0.000 0.000 0.281 152 L C 0.136 176.929 176.870 -0.128 0.000 1.024 152 L CA -0.191 54.555 54.840 -0.156 0.000 0.810 152 L CB 1.098 43.051 42.059 -0.177 0.000 1.240 152 L HN 0.639 nan 8.230 nan 0.000 0.427 153 T N 0.213 114.659 114.554 -0.181 0.000 2.888 153 T HA 0.716 5.066 4.350 0.000 0.000 0.288 153 T C -1.295 173.290 174.700 -0.190 0.000 1.063 153 T CA -0.529 61.518 62.100 -0.088 0.000 1.010 153 T CB 1.107 69.952 68.868 -0.039 0.000 1.214 153 T HN 0.609 nan 8.240 nan 0.000 0.533 154 W N 0.900 122.185 121.300 -0.025 0.000 2.687 154 W HA 0.540 5.200 4.660 0.000 0.000 0.328 154 W C -0.108 176.400 176.519 -0.019 0.000 1.012 154 W CA -0.357 56.973 57.345 -0.025 0.000 1.262 154 W CB 0.861 30.302 29.460 -0.032 0.000 1.331 154 W HN 0.929 nan 8.180 nan 0.000 0.433 155 N N 1.674 120.482 118.700 0.180 0.000 2.818 155 N HA -0.245 4.495 4.740 0.000 0.000 0.250 155 N C 0.586 176.140 175.510 0.073 0.000 1.108 155 N CA 1.779 54.902 53.050 0.122 0.000 0.745 155 N CB -1.464 37.104 38.487 0.135 0.000 1.104 155 N HN 0.711 nan 8.380 nan 0.000 0.557 156 S N -2.819 112.908 115.700 0.044 0.000 3.682 156 S HA -0.116 4.354 4.470 0.000 0.000 0.354 156 S C 1.378 175.996 174.600 0.030 0.000 1.034 156 S CA 1.784 59.995 58.200 0.018 0.000 1.084 156 S CB -1.836 61.370 63.200 0.011 0.000 0.903 156 S HN 2.143 nan 8.310 nan 0.000 0.470 157 G N -0.187 108.645 108.800 0.053 0.000 2.189 157 G HA2 -0.341 3.619 3.960 0.000 0.000 0.267 157 G HA3 -0.341 3.619 3.960 0.000 0.000 0.267 157 G C 1.089 176.018 174.900 0.047 0.000 0.975 157 G CA 1.465 46.596 45.100 0.051 0.000 0.644 157 G HN 2.269 nan 8.290 nan 0.000 0.537 158 S N -1.120 114.612 115.700 0.053 0.000 2.453 158 S HA 0.229 4.699 4.470 0.000 0.000 0.231 158 S C 1.428 176.054 174.600 0.044 0.000 1.005 158 S CA 1.336 59.562 58.200 0.042 0.000 0.949 158 S CB -0.003 63.224 63.200 0.044 0.000 0.774 158 S HN 0.888 nan 8.310 nan 0.000 0.510 159 L N 2.544 123.808 121.223 0.068 0.000 2.923 159 L HA 0.486 4.826 4.340 0.000 0.000 0.231 159 L C 1.174 178.067 176.870 0.038 0.000 1.300 159 L CA -0.080 54.790 54.840 0.051 0.000 1.184 159 L CB -0.094 42.018 42.059 0.088 0.000 1.511 159 L HN 0.211 nan 8.230 nan 0.000 0.448 160 S N -1.189 114.522 115.700 0.019 0.000 2.351 160 S HA -0.141 4.329 4.470 0.000 0.000 0.220 160 S C 1.118 175.699 174.600 -0.032 0.000 1.035 160 S CA 1.415 59.618 58.200 0.004 0.000 1.031 160 S CB -0.413 62.784 63.200 -0.004 0.000 0.928 160 S HN 0.729 nan 8.310 nan 0.000 0.433 161 S N -0.286 115.382 115.700 -0.053 0.000 2.694 161 S HA 0.558 5.028 4.470 0.000 0.000 0.278 161 S C 1.274 175.799 174.600 -0.126 0.000 1.152 161 S CA 0.125 58.271 58.200 -0.090 0.000 1.010 161 S CB 0.861 64.016 63.200 -0.075 0.000 1.104 161 S HN 1.295 nan 8.310 nan 0.000 0.547 162 G N -0.994 107.717 108.800 -0.148 0.000 2.205 162 G HA2 -0.245 3.715 3.960 0.000 0.000 0.261 162 G HA3 -0.245 3.715 3.960 0.000 0.000 0.261 162 G C 0.278 175.055 174.900 -0.205 0.000 0.980 162 G CA 0.407 45.414 45.100 -0.154 0.000 0.632 162 G HN 1.840 nan 8.290 nan 0.000 0.533 163 V N -2.942 116.819 119.914 -0.255 0.000 3.170 163 V HA 0.840 4.960 4.120 0.000 0.000 0.309 163 V C 0.329 176.207 176.094 -0.360 0.000 1.071 163 V CA -0.867 61.283 62.300 -0.248 0.000 1.063 163 V CB 1.596 33.325 31.823 -0.156 0.000 1.123 163 V HN 0.368 nan 8.190 nan 0.000 0.464 164 H N 0.706 119.720 119.070 -0.093 0.000 2.941 164 H HA 0.281 4.837 4.556 0.000 0.000 0.291 164 H C -0.389 174.788 175.328 -0.252 0.000 1.361 164 H CA 0.021 55.920 56.048 -0.248 0.000 1.606 164 H CB 1.408 31.010 29.762 -0.266 0.000 1.848 164 H HN 1.027 nan 8.280 nan 0.000 0.601 165 T N 1.156 115.653 114.554 -0.095 0.000 2.909 165 T HA 0.534 4.885 4.350 0.000 0.000 0.289 165 T C -0.301 174.340 174.700 -0.098 0.000 1.005 165 T CA -0.250 61.893 62.100 0.071 0.000 1.084 165 T CB 0.397 69.344 68.868 0.133 0.000 0.975 165 T HN 0.145 nan 8.240 nan 0.000 0.509 166 F N 3.429 123.449 119.950 0.116 0.000 2.495 166 F HA 0.502 5.029 4.527 0.000 0.000 0.327 166 F C -1.910 173.939 175.800 0.081 0.000 1.103 166 F CA -2.536 55.520 58.000 0.094 0.000 0.949 166 F CB 1.172 40.226 39.000 0.089 0.000 1.142 166 F HN 0.442 nan 8.300 nan 0.000 0.457 167 P HA 0.030 nan 4.420 nan 0.000 0.266 167 P C -0.625 176.778 177.300 0.172 0.000 1.180 167 P CA -0.011 63.178 63.100 0.147 0.000 0.765 167 P CB 0.363 32.133 31.700 0.117 0.000 0.806 168 A N 2.485 125.385 122.820 0.133 0.000 2.304 168 A HA 0.501 4.821 4.320 0.000 0.000 0.271 168 A C -0.312 177.384 177.584 0.187 0.000 1.091 168 A CA -0.371 51.763 52.037 0.162 0.000 0.812 168 A CB 0.623 19.685 19.000 0.104 0.000 1.056 168 A HN 0.454 nan 8.150 nan 0.000 0.489 169 V N 3.342 123.391 119.914 0.226 0.000 2.604 169 V HA 0.492 4.612 4.120 0.000 0.000 0.305 169 V C -0.638 175.579 176.094 0.205 0.000 1.043 169 V CA -0.988 61.429 62.300 0.194 0.000 0.888 169 V CB 1.569 33.455 31.823 0.105 0.000 0.995 169 V HN 0.871 nan 8.190 nan 0.000 0.429 170 L N 6.498 127.798 121.223 0.128 0.000 2.313 170 L HA 0.510 4.850 4.340 0.000 0.000 0.282 170 L C -0.503 176.290 176.870 -0.128 0.000 1.092 170 L CA 0.016 54.759 54.840 -0.161 0.000 0.831 170 L CB 1.175 43.160 42.059 -0.123 0.000 1.159 170 L HN 1.021 nan 8.230 nan 0.000 0.442 171 Q N 2.559 122.247 119.800 -0.187 0.000 2.325 171 Q HA 0.303 4.643 4.340 0.000 0.000 0.270 171 Q C 0.013 175.919 176.000 -0.155 0.000 1.020 171 Q CA -0.598 55.131 55.803 -0.123 0.000 0.785 171 Q CB 1.562 30.252 28.738 -0.080 0.000 1.259 171 Q HN 0.537 nan 8.270 nan 0.000 0.452 172 S N 2.715 118.341 115.700 -0.122 0.000 3.231 172 S HA -0.239 4.231 4.470 0.000 0.000 0.334 172 S C 0.043 174.535 174.600 -0.179 0.000 0.910 172 S CA 1.212 59.337 58.200 -0.125 0.000 1.342 172 S CB -1.403 61.740 63.200 -0.094 0.000 0.950 172 S HN 0.998 nan 8.310 nan 0.000 0.526 173 D N -0.676 119.589 120.400 -0.226 0.000 3.018 173 D HA -0.222 4.418 4.640 0.000 0.000 0.224 173 D C -0.270 175.804 176.300 -0.378 0.000 1.185 173 D CA 2.087 55.897 54.000 -0.317 0.000 0.858 173 D CB -0.706 39.910 40.800 -0.307 0.000 1.112 173 D HN 0.661 nan 8.370 nan 0.000 0.415 174 L N -1.503 119.506 121.223 -0.357 0.000 2.403 174 L HA 0.610 4.950 4.340 0.000 0.000 0.253 174 L C -0.699 175.859 176.870 -0.520 0.000 1.045 174 L CA -1.082 53.575 54.840 -0.306 0.000 0.845 174 L CB 1.345 43.308 42.059 -0.160 0.000 1.447 174 L HN -0.232 nan 8.230 nan 0.000 0.411 175 Y N -0.833 119.241 120.300 -0.378 0.000 2.429 175 Y HA 0.638 5.188 4.550 0.000 0.000 0.342 175 Y C -0.324 175.259 175.900 -0.529 0.000 1.004 175 Y CA -0.824 56.919 58.100 -0.595 0.000 1.075 175 Y CB 2.495 40.264 38.460 -1.151 0.000 1.214 175 Y HN 0.325 nan 8.280 nan 0.000 0.455 176 T N 4.864 119.414 114.554 -0.007 0.000 2.892 176 T HA 0.534 4.885 4.350 0.000 0.000 0.311 176 T C -1.127 173.689 174.700 0.194 0.000 1.033 176 T CA -0.515 61.652 62.100 0.113 0.000 0.991 176 T CB 0.435 69.348 68.868 0.074 0.000 0.981 176 T HN 0.543 nan 8.240 nan 0.000 0.457 177 L N 2.778 124.179 121.223 0.296 0.000 2.323 177 L HA 0.948 5.288 4.340 0.000 0.000 0.265 177 L C -0.573 176.421 176.870 0.207 0.000 1.012 177 L CA -0.313 54.684 54.840 0.263 0.000 0.820 177 L CB 2.016 44.266 42.059 0.317 0.000 1.334 177 L HN 0.730 nan 8.230 nan 0.000 0.427 178 S N 1.588 117.411 115.700 0.204 0.000 2.596 178 S HA 0.788 5.258 4.470 0.000 0.000 0.270 178 S C -1.039 173.758 174.600 0.328 0.000 1.155 178 S CA -0.637 57.680 58.200 0.195 0.000 0.827 178 S CB 1.638 64.901 63.200 0.106 0.000 1.130 178 S HN 0.819 nan 8.310 nan 0.000 0.467 179 S N 0.126 116.036 115.700 0.350 0.000 2.618 179 S HA 0.860 5.330 4.470 0.000 0.000 0.277 179 S C -1.325 173.587 174.600 0.520 0.000 1.138 179 S CA -0.184 58.335 58.200 0.530 0.000 0.844 179 S CB 1.682 65.216 63.200 0.557 0.000 1.127 179 S HN 1.677 nan 8.310 nan 0.000 0.474 180 S N 1.463 117.455 115.700 0.486 0.000 2.557 180 S HA 0.770 5.240 4.470 0.000 0.000 0.291 180 S C -1.444 173.112 174.600 -0.073 0.000 1.116 180 S CA -0.568 57.773 58.200 0.235 0.000 0.992 180 S CB 1.464 64.854 63.200 0.317 0.000 1.028 180 S HN 0.837 nan 8.310 nan 0.000 0.484 181 V N 3.490 123.157 119.914 -0.411 0.000 2.638 181 V HA 0.767 4.887 4.120 0.000 0.000 0.306 181 V C -1.013 174.851 176.094 -0.382 0.000 1.052 181 V CA -0.091 61.821 62.300 -0.647 0.000 0.885 181 V CB 2.265 33.238 31.823 -1.417 0.000 0.999 181 V HN 1.095 nan 8.190 nan 0.000 0.424 182 T N 6.366 120.773 114.554 -0.244 0.000 2.892 182 T HA 0.622 4.972 4.350 0.000 0.000 0.311 182 T C -0.298 174.329 174.700 -0.120 0.000 1.033 182 T CA -0.298 61.717 62.100 -0.142 0.000 0.991 182 T CB 1.189 70.026 68.868 -0.050 0.000 0.981 182 T HN 0.574 nan 8.240 nan 0.000 0.457 183 V N 1.712 121.563 119.914 -0.105 0.000 3.352 183 V HA 0.688 4.808 4.120 0.000 0.000 0.299 183 V C 0.671 176.765 176.094 0.000 0.000 1.228 183 V CA -1.291 60.980 62.300 -0.050 0.000 1.017 183 V CB 1.245 33.045 31.823 -0.039 0.000 1.237 183 V HN 0.865 nan 8.190 nan 0.000 0.472 184 T N -1.926 112.645 114.554 0.027 0.000 2.909 184 T HA 0.220 4.570 4.350 0.000 0.000 0.289 184 T C 0.945 175.688 174.700 0.071 0.000 1.005 184 T CA -0.111 62.013 62.100 0.040 0.000 1.084 184 T CB 1.193 70.080 68.868 0.032 0.000 0.975 184 T HN 0.496 nan 8.240 nan 0.000 0.509 185 S N 1.042 116.780 115.700 0.063 0.000 2.520 185 S HA -0.101 4.369 4.470 0.000 0.000 0.249 185 S C 1.867 176.506 174.600 0.064 0.000 0.983 185 S CA 1.144 59.388 58.200 0.073 0.000 0.958 185 S CB -0.397 62.833 63.200 0.048 0.000 0.750 185 S HN 0.858 nan 8.310 nan 0.000 0.527 186 S N -0.763 114.971 115.700 0.056 0.000 2.523 186 S HA 0.131 4.601 4.470 0.000 0.000 0.217 186 S C 1.393 176.026 174.600 0.056 0.000 0.996 186 S CA 0.085 58.310 58.200 0.041 0.000 0.921 186 S CB 0.124 63.341 63.200 0.027 0.000 0.829 186 S HN 0.382 nan 8.310 nan 0.000 0.495 187 T N 0.517 115.128 114.554 0.095 0.000 3.014 187 T HA 0.251 4.601 4.350 0.000 0.000 0.250 187 T C -0.689 174.143 174.700 0.221 0.000 1.060 187 T CA 0.023 62.195 62.100 0.120 0.000 1.040 187 T CB 0.102 69.026 68.868 0.093 0.000 0.971 187 T HN 0.498 nan 8.240 nan 0.000 0.497 188 W N 1.498 122.798 121.300 0.001 0.000 2.936 188 W HA 0.446 5.106 4.660 -0.000 0.000 0.338 188 W C -2.482 174.042 176.519 0.009 0.000 1.121 188 W CA -2.339 55.010 57.345 0.007 0.000 1.209 188 W CB 1.761 31.223 29.460 0.004 0.000 1.420 188 W HN -0.192 nan 8.180 nan 0.000 0.516 189 P HA -0.090 nan 4.420 nan 0.000 0.231 189 P C 1.496 178.346 177.300 -0.751 0.000 1.168 189 P CA 1.676 63.825 63.100 -1.585 0.000 0.779 189 P CB 0.170 31.020 31.700 -1.416 0.000 0.844 190 S N -0.417 115.083 115.700 -0.332 0.000 2.369 190 S HA -0.219 4.251 4.470 0.000 0.000 0.225 190 S C 1.176 175.749 174.600 -0.046 0.000 1.043 190 S CA 1.050 59.164 58.200 -0.143 0.000 1.074 190 S CB -1.404 61.753 63.200 -0.071 0.000 0.962 190 S HN 0.224 nan 8.310 nan 0.000 0.433 191 Q N 2.157 121.987 119.800 0.049 0.000 2.288 191 Q HA 0.356 4.696 4.340 0.000 0.000 0.254 191 Q C -0.410 175.748 176.000 0.265 0.000 0.932 191 Q CA -0.216 55.669 55.803 0.136 0.000 0.902 191 Q CB 1.186 30.014 28.738 0.151 0.000 1.203 191 Q HN 0.587 nan 8.270 nan 0.000 0.415 192 S N 2.636 118.467 115.700 0.218 0.000 2.545 192 S HA 0.453 4.923 4.470 0.000 0.000 0.275 192 S C 0.098 174.870 174.600 0.286 0.000 1.299 192 S CA -0.679 57.698 58.200 0.294 0.000 1.048 192 S CB 0.779 64.088 63.200 0.182 0.000 0.938 192 S HN 0.370 nan 8.310 nan 0.000 0.496 193 I N 2.327 123.086 120.570 0.314 0.000 2.509 193 I HA 0.441 4.611 4.170 0.000 0.000 0.293 193 I C -0.216 176.037 176.117 0.227 0.000 1.020 193 I CA -0.541 60.878 61.300 0.199 0.000 1.088 193 I CB 1.469 39.475 38.000 0.010 0.000 1.267 193 I HN 0.636 nan 8.210 nan 0.000 0.430 194 T N 3.750 118.442 114.554 0.230 0.000 2.985 194 T HA 0.183 4.533 4.350 0.000 0.000 0.315 194 T C -0.275 174.377 174.700 -0.080 0.000 1.001 194 T CA -0.346 61.812 62.100 0.097 0.000 1.016 194 T CB 1.142 70.040 68.868 0.050 0.000 0.993 194 T HN 0.771 nan 8.240 nan 0.000 0.454 195 c N 5.406 123.759 118.600 -0.411 0.000 2.644 195 c HA 0.567 5.138 4.570 0.000 0.000 0.417 195 c C -0.190 173.604 174.090 -0.494 0.000 1.304 195 c CA -0.597 55.138 56.329 -0.990 0.000 2.035 195 c CB -0.941 40.760 42.510 -1.348 0.000 2.673 195 c HN 0.895 nan 8.230 nan 0.000 0.602 196 N N 4.987 123.426 118.700 -0.435 0.000 2.480 196 N HA 0.481 5.221 4.740 0.000 0.000 0.289 196 N C -1.406 173.962 175.510 -0.236 0.000 1.073 196 N CA -0.505 52.392 53.050 -0.255 0.000 0.885 196 N CB 1.469 39.861 38.487 -0.158 0.000 1.421 196 N HN 0.473 nan 8.380 nan 0.000 0.503 197 V N 0.588 120.377 119.914 -0.207 0.000 2.483 197 V HA 0.852 4.972 4.120 0.000 0.000 0.295 197 V C 0.214 176.225 176.094 -0.138 0.000 1.035 197 V CA -0.692 61.495 62.300 -0.189 0.000 0.896 197 V CB 1.304 32.994 31.823 -0.220 0.000 0.986 197 V HN 0.937 nan 8.190 nan 0.000 0.447 198 A N 2.944 125.695 122.820 -0.115 0.000 2.322 198 A HA 0.827 5.147 4.320 0.000 0.000 0.327 198 A C -0.565 177.009 177.584 -0.017 0.000 1.134 198 A CA -0.471 51.526 52.037 -0.067 0.000 0.831 198 A CB 1.298 20.260 19.000 -0.064 0.000 1.288 198 A HN 0.982 nan 8.150 nan 0.000 0.472 199 H N 1.314 120.307 119.070 -0.128 0.000 2.941 199 H HA 0.199 4.755 4.556 0.000 0.000 0.291 199 H C -2.438 172.844 175.328 -0.077 0.000 1.361 199 H CA -1.270 54.702 56.048 -0.125 0.000 1.606 199 H CB 1.629 31.309 29.762 -0.137 0.000 1.848 199 H HN 0.365 nan 8.280 nan 0.000 0.601 200 P HA -0.228 nan 4.420 nan 0.000 0.219 200 P C 1.450 178.576 177.300 -0.289 0.000 1.161 200 P CA 2.424 65.379 63.100 -0.242 0.000 0.909 200 P CB 0.073 31.651 31.700 -0.204 0.000 0.793 201 A N -0.708 121.813 122.820 -0.497 0.000 2.076 201 A HA -0.149 4.171 4.320 0.000 0.000 0.220 201 A C 1.956 179.444 177.584 -0.160 0.000 1.160 201 A CA 2.251 54.080 52.037 -0.347 0.000 0.653 201 A CB -1.056 17.697 19.000 -0.411 0.000 0.801 201 A HN 0.397 nan 8.150 nan 0.000 0.455 202 S N -3.094 112.529 115.700 -0.129 0.000 2.960 202 S HA 0.362 4.832 4.470 0.000 0.000 0.256 202 S C 0.346 174.968 174.600 0.036 0.000 1.017 202 S CA 0.846 59.080 58.200 0.057 0.000 1.144 202 S CB -0.447 62.912 63.200 0.265 0.000 1.109 202 S HN 0.994 nan 8.310 nan 0.000 0.638 203 S N 1.133 116.819 115.700 -0.024 0.000 3.436 203 S HA -0.132 4.338 4.470 0.000 0.000 0.393 203 S C -0.226 174.382 174.600 0.013 0.000 0.914 203 S CA 0.967 59.158 58.200 -0.014 0.000 1.317 203 S CB -1.603 61.591 63.200 -0.011 0.000 0.920 203 S HN 0.772 nan 8.310 nan 0.000 0.564 204 T N 4.230 118.803 114.554 0.032 0.000 2.786 204 T HA 0.455 4.806 4.350 0.000 0.000 0.283 204 T C -0.309 174.387 174.700 -0.007 0.000 0.992 204 T CA -0.647 61.472 62.100 0.032 0.000 0.954 204 T CB 1.297 70.217 68.868 0.087 0.000 0.934 204 T HN 0.451 nan 8.240 nan 0.000 0.440 205 K N 4.024 124.409 120.400 -0.025 0.000 2.507 205 K HA 0.543 4.863 4.320 0.000 0.000 0.253 205 K C -1.740 174.827 176.600 -0.055 0.000 0.969 205 K CA -0.544 55.718 56.287 -0.042 0.000 0.908 205 K CB 1.083 33.562 32.500 -0.035 0.000 1.127 205 K HN 0.356 nan 8.250 nan 0.000 0.437 206 V N 4.095 123.961 119.914 -0.079 0.000 2.407 206 V HA 0.259 4.379 4.120 0.000 0.000 0.291 206 V C -1.080 174.949 176.094 -0.107 0.000 1.018 206 V CA -0.824 61.420 62.300 -0.093 0.000 0.842 206 V CB 1.667 33.417 31.823 -0.122 0.000 0.996 206 V HN 0.728 nan 8.190 nan 0.000 0.426 207 D N 4.820 125.170 120.400 -0.084 0.000 2.414 207 D HA 0.428 5.068 4.640 0.000 0.000 0.232 207 D C -0.273 175.983 176.300 -0.073 0.000 1.070 207 D CA -0.569 53.380 54.000 -0.085 0.000 0.839 207 D CB 1.718 42.486 40.800 -0.052 0.000 1.079 207 D HN 0.159 nan 8.370 nan 0.000 0.521 208 K N 1.975 122.316 120.400 -0.099 0.000 2.367 208 K HA 0.240 4.560 4.320 0.000 0.000 0.263 208 K C 0.108 176.694 176.600 -0.022 0.000 1.000 208 K CA -0.634 55.616 56.287 -0.062 0.000 0.891 208 K CB 1.732 34.182 32.500 -0.083 0.000 1.117 208 K HN 0.131 nan 8.250 nan 0.000 0.443 209 K N 3.538 123.957 120.400 0.032 0.000 2.322 209 K HA 0.272 4.592 4.320 0.000 0.000 0.283 209 K C -0.005 176.676 176.600 0.134 0.000 1.042 209 K CA -0.438 55.903 56.287 0.089 0.000 0.958 209 K CB 0.539 33.100 32.500 0.102 0.000 0.984 209 K HN 0.564 nan 8.250 nan 0.000 0.473 210 I N 4.767 125.446 120.570 0.181 0.000 2.379 210 I HA 0.033 4.203 4.170 0.000 0.000 0.290 210 I C 0.541 176.916 176.117 0.429 0.000 1.063 210 I CA 0.120 61.545 61.300 0.208 0.000 1.351 210 I CB 0.595 38.615 38.000 0.033 0.000 1.410 210 I HN 0.262 nan 8.210 nan 0.000 0.505 211 E N 7.921 128.327 120.200 0.344 0.000 2.183 211 E HA 0.443 4.793 4.350 0.000 0.000 0.271 211 E C -2.207 174.603 176.600 0.351 0.000 0.919 211 E CA -1.812 54.789 56.400 0.335 0.000 0.781 211 E CB 1.537 31.346 29.700 0.182 0.000 1.140 211 E HN 0.282 nan 8.360 nan 0.000 0.402 212 P HA 0.154 nan 4.420 nan 0.000 0.274 212 P C -0.351 177.019 177.300 0.118 0.000 1.264 212 P CA -0.101 63.110 63.100 0.185 0.000 0.795 212 P CB 0.732 32.388 31.700 -0.072 0.000 1.064 213 R N 0.000 120.553 120.500 0.088 0.000 2.786 213 R HA 0.000 4.340 4.340 0.000 0.000 0.208 213 R CA 0.000 56.137 56.100 0.062 0.000 0.921 213 R CB 0.000 30.340 30.300 0.066 0.000 0.687 213 R HN 0.000 nan 8.270 nan 0.000 0.535