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 3kzi_1_O DATA FIRST_RESID 30 DATA SEQUENCE TLTYDDIVGT GLANKcPTLD DTARGAYPID SSQTYRIARL cLQPTTFLVK DATA SEQUENCE EEPKNKRQEA EFVPTKLVTR ETTSLDQIQG ELKVNSDGSL TFVEEDGIDF DATA SEQUENCE QPVTVQMAGG ERIPLLFTVK NLVASTQPNV TSITTSTDFK GEFNVPSYRT DATA SEQUENCE ANFLDPKGRG LASGYDSAIA LPQAKEEELA RANVKRFSLT KGQISLNVAK DATA SEQUENCE VDGRTGEIAG TFESEQLSDD DMGAHEPHEV KIQGVFYASI EPA 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 T HA 0.000 nan 4.350 nan 0.000 0.228 30 T C 0.000 174.699 174.700 -0.002 0.000 1.109 30 T CA 0.000 62.097 62.100 -0.004 0.000 1.349 30 T CB 0.000 68.871 68.868 0.004 0.000 0.612 31 L N 1.816 123.039 121.223 0.001 0.000 2.362 31 L HA 0.819 5.159 4.340 0.000 0.000 0.271 31 L C 1.040 177.922 176.870 0.020 0.000 1.002 31 L CA -0.837 54.005 54.840 0.002 0.000 0.818 31 L CB 1.596 43.648 42.059 -0.011 0.000 1.298 31 L HN 1.073 nan 8.230 nan 0.000 0.420 32 T N -2.143 112.428 114.554 0.028 0.000 2.754 32 T HA 0.135 4.485 4.350 0.000 0.000 0.286 32 T C 1.128 175.882 174.700 0.090 0.000 0.997 32 T CA 0.137 62.274 62.100 0.062 0.000 0.982 32 T CB 0.386 69.290 68.868 0.061 0.000 1.027 32 T HN 0.532 nan 8.240 nan 0.000 0.529 33 Y N 1.435 121.734 120.300 -0.001 0.000 2.081 33 Y HA -0.189 4.361 4.550 0.000 0.000 0.280 33 Y C 1.995 177.894 175.900 -0.001 0.000 1.163 33 Y CA 2.541 60.641 58.100 -0.000 0.000 1.135 33 Y CB -1.038 37.422 38.460 0.001 0.000 0.970 33 Y HN 0.813 nan 8.280 nan 0.000 0.498 34 D N -0.082 120.318 120.400 -0.000 0.000 2.228 34 D HA -0.188 4.452 4.640 0.000 0.000 0.203 34 D C 1.378 177.610 176.300 -0.113 0.000 0.988 34 D CA 1.665 55.607 54.000 -0.097 0.000 0.864 34 D CB -0.297 40.508 40.800 0.009 0.000 0.928 34 D HN 0.454 nan 8.370 nan 0.000 0.469 35 D N -0.692 119.668 120.400 -0.067 0.000 2.363 35 D HA 0.008 4.648 4.640 0.000 0.000 0.226 35 D C 1.172 177.420 176.300 -0.086 0.000 1.020 35 D CA 0.457 54.421 54.000 -0.059 0.000 0.892 35 D CB 0.487 41.271 40.800 -0.027 0.000 0.900 35 D HN 0.292 nan 8.370 nan 0.000 0.531 36 I N -0.745 119.737 120.570 -0.147 0.000 4.398 36 I HA -0.062 4.108 4.170 0.000 0.000 0.310 36 I C 0.329 176.319 176.117 -0.211 0.000 1.232 36 I CA 0.159 61.372 61.300 -0.146 0.000 1.312 36 I CB 0.322 38.257 38.000 -0.109 0.000 1.347 36 I HN -0.307 nan 8.210 nan 0.000 0.454 37 V N 3.054 122.734 119.914 -0.390 0.000 2.742 37 V HA 0.132 4.252 4.120 0.000 0.000 0.302 37 V C 1.662 177.635 176.094 -0.201 0.000 1.133 37 V CA 1.325 63.376 62.300 -0.416 0.000 1.284 37 V CB -1.124 30.360 31.823 -0.566 0.000 0.850 37 V HN 0.793 nan 8.190 nan 0.000 0.494 38 G N 3.704 112.423 108.800 -0.135 0.000 2.212 38 G HA2 -0.346 3.614 3.960 0.000 0.000 0.266 38 G HA3 -0.346 3.614 3.960 0.000 0.000 0.266 38 G C 0.924 175.788 174.900 -0.060 0.000 0.978 38 G CA 1.201 46.255 45.100 -0.077 0.000 0.632 38 G HN 1.315 nan 8.290 nan 0.000 0.537 39 T N -2.396 112.116 114.554 -0.070 0.000 3.043 39 T HA 0.402 4.752 4.350 0.000 0.000 0.263 39 T C 2.602 177.280 174.700 -0.037 0.000 1.094 39 T CA 1.900 63.969 62.100 -0.051 0.000 1.127 39 T CB 0.096 68.931 68.868 -0.056 0.000 0.905 39 T HN 2.260 nan 8.240 nan 0.000 0.490 40 G N 0.761 109.539 108.800 -0.036 0.000 2.195 40 G HA2 -0.250 3.710 3.960 0.000 0.000 0.246 40 G HA3 -0.250 3.710 3.960 0.000 0.000 0.246 40 G C 0.627 175.518 174.900 -0.015 0.000 0.984 40 G CA 0.300 45.389 45.100 -0.018 0.000 0.633 40 G HN 0.495 nan 8.290 nan 0.000 0.525 41 L N 1.406 122.613 121.223 -0.027 0.000 2.187 41 L HA 0.291 4.631 4.340 0.000 0.000 0.213 41 L C 3.000 179.862 176.870 -0.013 0.000 1.100 41 L CA 2.948 57.773 54.840 -0.025 0.000 0.765 41 L CB -0.757 41.280 42.059 -0.037 0.000 0.904 41 L HN 0.741 nan 8.230 nan 0.000 0.437 42 A N -1.107 121.708 122.820 -0.009 0.000 2.067 42 A HA -0.178 4.142 4.320 0.000 0.000 0.219 42 A C 1.789 179.391 177.584 0.028 0.000 1.158 42 A CA 1.384 53.430 52.037 0.015 0.000 0.661 42 A CB -0.663 18.351 19.000 0.024 0.000 0.801 42 A HN 0.525 nan 8.150 nan 0.000 0.452 43 N N 0.275 118.991 118.700 0.026 0.000 2.376 43 N HA 0.085 4.825 4.740 0.000 0.000 0.249 43 N C -0.970 174.566 175.510 0.043 0.000 1.140 43 N CA 0.085 53.159 53.050 0.041 0.000 0.870 43 N CB 0.044 38.556 38.487 0.043 0.000 1.124 43 N HN 0.062 nan 8.380 nan 0.000 0.505 44 K N 0.473 120.891 120.400 0.030 0.000 2.545 44 K HA 0.307 4.627 4.320 0.000 0.000 0.252 44 K C -0.712 175.899 176.600 0.018 0.000 0.948 44 K CA -0.602 55.698 56.287 0.021 0.000 0.827 44 K CB 1.168 33.665 32.500 -0.006 0.000 1.128 44 K HN 0.047 nan 8.250 nan 0.000 0.429 45 c N 3.496 122.122 118.600 0.043 0.000 2.657 45 c HA 0.128 4.699 4.570 0.000 0.000 0.420 45 c C -1.473 172.578 174.090 -0.065 0.000 1.323 45 c CA -0.696 55.664 56.329 0.052 0.000 1.894 45 c CB -0.702 41.886 42.510 0.131 0.000 2.681 45 c HN 0.561 nan 8.230 nan 0.000 0.613 46 P HA 0.166 nan 4.420 nan 0.000 0.271 46 P C -0.220 176.797 177.300 -0.470 0.000 1.233 46 P CA 0.412 63.246 63.100 -0.444 0.000 0.795 46 P CB 0.331 31.509 31.700 -0.871 0.000 0.936 47 T N -1.649 112.668 114.554 -0.394 0.000 2.906 47 T HA 0.704 5.054 4.350 0.000 0.000 0.295 47 T C -0.531 174.021 174.700 -0.248 0.000 1.061 47 T CA -0.944 60.992 62.100 -0.273 0.000 1.000 47 T CB 0.741 69.512 68.868 -0.163 0.000 1.103 47 T HN 0.094 nan 8.240 nan 0.000 0.486 48 L N 1.237 122.360 121.223 -0.166 0.000 2.334 48 L HA 0.593 4.933 4.340 0.000 0.000 0.272 48 L C 0.152 176.974 176.870 -0.080 0.000 1.020 48 L CA -1.097 53.679 54.840 -0.107 0.000 0.812 48 L CB 1.564 43.586 42.059 -0.062 0.000 1.264 48 L HN 0.770 nan 8.230 nan 0.000 0.439 49 D N -0.140 120.225 120.400 -0.059 0.000 2.377 49 D HA -0.005 4.635 4.640 0.000 0.000 0.245 49 D C 0.766 177.045 176.300 -0.036 0.000 1.196 49 D CA -0.169 53.804 54.000 -0.046 0.000 0.962 49 D CB 0.923 41.701 40.800 -0.037 0.000 1.127 49 D HN 0.448 nan 8.370 nan 0.000 0.471 50 D N 0.082 120.464 120.400 -0.031 0.000 2.228 50 D HA -0.166 4.474 4.640 0.000 0.000 0.203 50 D C 1.750 178.040 176.300 -0.017 0.000 0.988 50 D CA 1.616 55.602 54.000 -0.024 0.000 0.864 50 D CB -0.343 40.444 40.800 -0.022 0.000 0.928 50 D HN 0.624 nan 8.370 nan 0.000 0.469 51 T N 0.403 114.948 114.554 -0.015 0.000 2.542 51 T HA -0.108 4.242 4.350 0.000 0.000 0.257 51 T C 1.519 176.216 174.700 -0.004 0.000 1.111 51 T CA 0.969 63.064 62.100 -0.008 0.000 1.203 51 T CB -0.812 68.052 68.868 -0.007 0.000 0.866 51 T HN 0.129 nan 8.240 nan 0.000 0.399 52 A N 2.288 125.106 122.820 -0.004 0.000 2.705 52 A HA 0.377 4.697 4.320 0.000 0.000 0.295 52 A C 1.255 178.841 177.584 0.003 0.000 1.518 52 A CA 0.845 52.884 52.037 0.003 0.000 1.127 52 A CB -1.521 17.479 19.000 0.000 0.000 0.894 52 A HN 1.012 nan 8.150 nan 0.000 0.558 53 R N 1.602 122.107 120.500 0.009 0.000 2.642 53 R HA 0.507 4.847 4.340 0.000 0.000 0.435 53 R C 0.814 177.126 176.300 0.021 0.000 1.046 53 R CA 0.748 56.855 56.100 0.012 0.000 1.103 53 R CB -0.639 29.665 30.300 0.006 0.000 1.425 53 R HN 1.242 nan 8.270 nan 0.000 0.586 54 G N -0.089 108.728 108.800 0.029 0.000 2.935 54 G HA2 0.576 4.536 3.960 0.000 0.000 0.157 54 G HA3 0.576 4.536 3.960 0.000 0.000 0.157 54 G C 0.369 175.299 174.900 0.048 0.000 1.712 54 G CA 0.546 45.668 45.100 0.037 0.000 1.071 54 G HN 1.456 nan 8.290 nan 0.000 0.539 55 A N -2.449 120.410 122.820 0.065 0.000 2.555 55 A HA 0.526 4.846 4.320 0.000 0.000 0.297 55 A C -1.849 175.808 177.584 0.122 0.000 1.060 55 A CA -0.499 51.586 52.037 0.081 0.000 0.710 55 A CB 0.878 19.907 19.000 0.048 0.000 1.282 55 A HN 0.851 nan 8.150 nan 0.000 0.399 56 Y N 4.249 124.543 120.300 -0.010 0.000 2.361 56 Y HA 0.688 5.238 4.550 0.000 0.000 0.332 56 Y C -2.380 173.497 175.900 -0.039 0.000 1.101 56 Y CA -1.973 56.112 58.100 -0.025 0.000 1.137 56 Y CB 2.051 40.484 38.460 -0.045 0.000 1.207 56 Y HN 0.513 nan 8.280 nan 0.000 0.463 57 P HA 0.262 nan 4.420 nan 0.000 0.286 57 P C -1.210 175.862 177.300 -0.379 0.000 1.261 57 P CA -0.222 62.683 63.100 -0.324 0.000 0.821 57 P CB 1.953 33.493 31.700 -0.266 0.000 1.013 58 I N 2.966 123.453 120.570 -0.139 0.000 2.382 58 I HA 0.104 4.274 4.170 0.000 0.000 0.285 58 I C 1.266 177.461 176.117 0.130 0.000 1.007 58 I CA -0.299 60.977 61.300 -0.040 0.000 1.142 58 I CB 0.802 38.785 38.000 -0.028 0.000 1.289 58 I HN 0.380 nan 8.210 nan 0.000 0.453 59 D N 4.088 124.669 120.400 0.301 0.000 2.309 59 D HA -0.186 4.454 4.640 0.000 0.000 0.212 59 D C 1.693 178.073 176.300 0.132 0.000 0.968 59 D CA 1.646 55.747 54.000 0.169 0.000 0.882 59 D CB 0.508 41.377 40.800 0.114 0.000 0.918 59 D HN 0.714 nan 8.370 nan 0.000 0.503 60 S N -2.166 113.653 115.700 0.198 0.000 3.002 60 S HA -0.354 4.116 4.470 0.000 0.000 0.289 60 S C 1.194 175.839 174.600 0.074 0.000 1.309 60 S CA 1.751 60.028 58.200 0.128 0.000 1.195 60 S CB -2.688 60.560 63.200 0.080 0.000 1.433 60 S HN 0.558 nan 8.310 nan 0.000 0.711 61 S N -0.636 115.091 115.700 0.045 0.000 2.780 61 S HA 0.474 4.944 4.470 0.000 0.000 0.248 61 S C -0.151 174.422 174.600 -0.043 0.000 1.036 61 S CA 0.168 58.370 58.200 0.004 0.000 1.061 61 S CB 0.489 63.690 63.200 0.002 0.000 1.037 61 S HN 0.816 nan 8.310 nan 0.000 0.584 62 Q N 2.706 122.450 119.800 -0.094 0.000 2.303 62 Q HA 0.382 4.722 4.340 0.000 0.000 0.267 62 Q C -0.550 175.198 176.000 -0.421 0.000 1.011 62 Q CA -0.426 55.218 55.803 -0.264 0.000 0.740 62 Q CB 1.595 30.114 28.738 -0.365 0.000 1.250 62 Q HN 0.459 nan 8.270 nan 0.000 0.458 63 T N 1.120 115.528 114.554 -0.243 0.000 2.937 63 T HA 0.154 4.504 4.350 0.000 0.000 0.316 63 T C -0.473 174.071 174.700 -0.259 0.000 1.079 63 T CA 0.368 62.385 62.100 -0.137 0.000 1.131 63 T CB 0.261 69.101 68.868 -0.047 0.000 1.000 63 T HN 0.423 nan 8.240 nan 0.000 0.549 64 Y N 0.780 121.128 120.300 0.081 0.000 2.576 64 Y HA 0.675 5.225 4.550 0.000 0.000 0.346 64 Y C 0.499 176.452 175.900 0.087 0.000 1.018 64 Y CA -1.293 56.864 58.100 0.095 0.000 1.050 64 Y CB 2.285 40.824 38.460 0.131 0.000 1.280 64 Y HN 0.988 nan 8.280 nan 0.000 0.474 65 R N 0.671 121.323 120.500 0.254 0.000 2.817 65 R HA 0.767 5.107 4.340 0.000 0.000 0.268 65 R C -2.032 174.316 176.300 0.081 0.000 1.027 65 R CA -0.891 55.309 56.100 0.167 0.000 0.928 65 R CB 1.535 31.909 30.300 0.123 0.000 1.228 65 R HN 0.651 nan 8.270 nan 0.000 0.469 66 I N 2.183 122.771 120.570 0.030 0.000 2.307 66 I HA 0.247 4.417 4.170 0.000 0.000 0.289 66 I C 0.956 177.019 176.117 -0.089 0.000 1.021 66 I CA -0.583 60.629 61.300 -0.148 0.000 1.224 66 I CB 1.813 39.536 38.000 -0.462 0.000 1.376 66 I HN 0.967 nan 8.210 nan 0.000 0.470 67 A N 6.527 129.292 122.820 -0.092 0.000 2.066 67 A HA 0.000 4.320 4.320 0.000 0.000 0.218 67 A C 1.199 178.737 177.584 -0.076 0.000 1.157 67 A CA 0.952 52.957 52.037 -0.054 0.000 0.670 67 A CB 0.037 19.013 19.000 -0.040 0.000 0.804 67 A HN 0.757 nan 8.150 nan 0.000 0.453 68 R N -0.623 119.784 120.500 -0.156 0.000 2.983 68 R HA 0.348 4.688 4.340 0.000 0.000 0.290 68 R C -2.026 174.129 176.300 -0.242 0.000 1.327 68 R CA -0.572 55.440 56.100 -0.147 0.000 1.062 68 R CB 0.387 30.635 30.300 -0.087 0.000 1.307 68 R HN 0.202 nan 8.270 nan 0.000 0.389 69 L N 4.101 125.194 121.223 -0.216 0.000 2.360 69 L HA 0.725 5.065 4.340 0.000 0.000 0.271 69 L C -1.194 175.619 176.870 -0.096 0.000 1.057 69 L CA -0.389 54.306 54.840 -0.242 0.000 0.803 69 L CB 1.654 43.503 42.059 -0.350 0.000 1.207 69 L HN 0.757 nan 8.230 nan 0.000 0.445 70 c N 5.320 123.913 118.600 -0.011 0.000 2.811 70 c HA 0.725 5.295 4.570 0.000 0.000 0.352 70 c C -1.483 172.681 174.090 0.123 0.000 1.098 70 c CA -0.765 55.603 56.329 0.065 0.000 1.295 70 c CB 0.676 43.272 42.510 0.144 0.000 1.758 70 c HN 0.761 nan 8.230 nan 0.000 0.488 71 L N 4.956 126.220 121.223 0.070 0.000 2.381 71 L HA 0.635 4.975 4.340 0.000 0.000 0.274 71 L C -0.235 176.801 176.870 0.275 0.000 0.988 71 L CA 0.109 55.011 54.840 0.102 0.000 0.824 71 L CB 1.656 43.522 42.059 -0.323 0.000 1.263 71 L HN 0.727 nan 8.230 nan 0.000 0.410 72 Q N 4.477 124.539 119.800 0.437 0.000 2.341 72 Q HA 0.515 4.855 4.340 0.000 0.000 0.268 72 Q C -2.570 173.602 176.000 0.287 0.000 1.013 72 Q CA -1.778 54.206 55.803 0.302 0.000 0.798 72 Q CB 2.345 31.189 28.738 0.177 0.000 1.253 72 Q HN 0.282 nan 8.270 nan 0.000 0.457 73 P HA 0.174 nan 4.420 nan 0.000 0.275 73 P C -0.489 176.676 177.300 -0.225 0.000 1.228 73 P CA -0.068 62.919 63.100 -0.190 0.000 0.786 73 P CB 1.418 32.802 31.700 -0.527 0.000 0.927 74 T N -1.157 113.183 114.554 -0.356 0.000 3.028 74 T HA 0.155 4.505 4.350 0.000 0.000 0.250 74 T C 0.149 174.698 174.700 -0.252 0.000 0.979 74 T CA 0.668 62.625 62.100 -0.239 0.000 1.004 74 T CB 0.226 68.959 68.868 -0.225 0.000 1.120 74 T HN 0.376 nan 8.240 nan 0.000 0.482 75 T N 1.375 115.687 114.554 -0.404 0.000 2.900 75 T HA 0.663 5.013 4.350 0.000 0.000 0.303 75 T C -1.892 172.510 174.700 -0.497 0.000 1.142 75 T CA -0.487 61.434 62.100 -0.298 0.000 1.007 75 T CB 1.743 70.504 68.868 -0.178 0.000 1.156 75 T HN 0.008 nan 8.240 nan 0.000 0.490 76 F N 1.943 121.858 119.950 -0.059 0.000 2.496 76 F HA 0.579 5.106 4.527 0.000 0.000 0.341 76 F C -0.508 175.303 175.800 0.018 0.000 1.134 76 F CA -0.855 57.124 58.000 -0.034 0.000 0.968 76 F CB 1.107 40.081 39.000 -0.043 0.000 1.205 76 F HN 0.179 nan 8.300 nan 0.000 0.436 77 L N 4.161 125.510 121.223 0.210 0.000 2.317 77 L HA 0.726 5.066 4.340 0.000 0.000 0.281 77 L C -0.748 176.332 176.870 0.350 0.000 1.024 77 L CA -1.103 53.884 54.840 0.244 0.000 0.810 77 L CB 1.951 44.148 42.059 0.229 0.000 1.240 77 L HN 0.218 nan 8.230 nan 0.000 0.427 78 V N 2.965 123.025 119.914 0.243 0.000 2.350 78 V HA 0.211 4.331 4.120 0.000 0.000 0.285 78 V C 0.223 176.321 176.094 0.006 0.000 1.014 78 V CA -0.850 61.547 62.300 0.162 0.000 0.831 78 V CB 1.342 33.199 31.823 0.057 0.000 1.000 78 V HN 0.639 nan 8.190 nan 0.000 0.433 79 K N 3.675 123.913 120.400 -0.270 0.000 2.472 79 K HA 0.334 4.654 4.320 0.000 0.000 0.280 79 K C 0.552 177.009 176.600 -0.238 0.000 1.028 79 K CA 0.528 56.414 56.287 -0.667 0.000 1.045 79 K CB 0.483 32.271 32.500 -1.186 0.000 0.902 79 K HN 0.890 nan 8.250 nan 0.000 0.478 80 E N 3.547 123.638 120.200 -0.181 0.000 2.622 80 E HA 0.162 4.513 4.350 0.000 0.000 0.255 80 E C -0.578 175.969 176.600 -0.088 0.000 1.313 80 E CA -0.363 55.993 56.400 -0.074 0.000 1.011 80 E CB 0.274 29.944 29.700 -0.050 0.000 1.173 80 E HN 0.754 nan 8.360 nan 0.000 0.601 81 E N -0.350 119.819 120.200 -0.053 0.000 2.234 81 E HA 0.441 4.791 4.350 0.000 0.000 0.266 81 E C -2.196 174.380 176.600 -0.040 0.000 0.877 81 E CA -1.848 54.518 56.400 -0.057 0.000 0.758 81 E CB 1.849 31.513 29.700 -0.060 0.000 1.170 81 E HN 0.239 nan 8.360 nan 0.000 0.415 82 P HA -0.145 nan 4.420 nan 0.000 0.222 82 P C 0.022 177.309 177.300 -0.021 0.000 1.147 82 P CA 0.919 64.003 63.100 -0.026 0.000 0.790 82 P CB 0.202 31.888 31.700 -0.024 0.000 0.780 83 K N -2.518 117.867 120.400 -0.025 0.000 6.434 83 K HA -0.263 4.057 4.320 0.000 0.000 0.338 83 K C 1.081 177.670 176.600 -0.019 0.000 1.684 83 K CA 0.965 57.240 56.287 -0.021 0.000 0.888 83 K CB -1.752 30.738 32.500 -0.016 0.000 0.989 83 K HN -0.096 nan 8.250 nan 0.000 0.457 84 N N 0.484 119.175 118.700 -0.014 0.000 2.062 84 N HA -0.038 4.702 4.740 0.000 0.000 0.191 84 N C -0.023 175.480 175.510 -0.011 0.000 1.042 84 N CA 2.440 55.483 53.050 -0.012 0.000 0.845 84 N CB -0.175 38.307 38.487 -0.009 0.000 1.024 84 N HN 0.486 nan 8.380 nan 0.000 0.424 85 K N 1.121 121.515 120.400 -0.010 0.000 2.351 85 K HA 0.100 4.420 4.320 0.000 0.000 0.287 85 K C -0.133 176.461 176.600 -0.010 0.000 1.068 85 K CA -0.161 56.121 56.287 -0.008 0.000 0.998 85 K CB -0.290 32.206 32.500 -0.007 0.000 0.968 85 K HN 0.399 nan 8.250 nan 0.000 0.464 86 R N 2.326 122.821 120.500 -0.009 0.000 2.351 86 R HA 0.074 4.415 4.340 0.000 0.000 0.318 86 R C 0.307 176.603 176.300 -0.007 0.000 1.055 86 R CA 0.735 56.830 56.100 -0.009 0.000 0.968 86 R CB 0.277 30.573 30.300 -0.008 0.000 0.974 86 R HN 0.821 nan 8.270 nan 0.000 0.439 87 Q N 2.655 122.450 119.800 -0.008 0.000 2.023 87 Q HA 0.202 4.542 4.340 0.000 0.000 0.221 87 Q C -1.062 174.936 176.000 -0.004 0.000 0.806 87 Q CA -0.452 55.349 55.803 -0.004 0.000 1.052 87 Q CB 0.330 29.065 28.738 -0.005 0.000 1.229 87 Q HN 0.766 nan 8.270 nan 0.000 0.440 88 E N 0.203 120.399 120.200 -0.007 0.000 8.699 88 E HA -0.181 4.169 4.350 0.000 0.000 0.471 88 E C -1.772 174.816 176.600 -0.020 0.000 1.169 88 E CA 0.695 57.092 56.400 -0.006 0.000 2.050 88 E CB -0.943 28.762 29.700 0.009 0.000 1.006 88 E HN 0.662 nan 8.360 nan 0.000 0.262 89 A N 3.688 126.485 122.820 -0.038 0.000 2.332 89 A HA 0.567 4.887 4.320 0.000 0.000 0.300 89 A C -0.436 177.086 177.584 -0.103 0.000 1.153 89 A CA -0.589 51.399 52.037 -0.082 0.000 0.764 89 A CB 1.303 20.226 19.000 -0.128 0.000 1.174 89 A HN 0.395 nan 8.150 nan 0.000 0.467 90 E N 1.499 121.662 120.200 -0.062 0.000 2.231 90 E HA 0.392 4.742 4.350 0.000 0.000 0.277 90 E C -0.919 175.651 176.600 -0.049 0.000 0.999 90 E CA -0.199 56.209 56.400 0.012 0.000 0.827 90 E CB 1.049 30.786 29.700 0.061 0.000 1.101 90 E HN 0.556 nan 8.360 nan 0.000 0.393 91 F N 0.943 120.911 119.950 0.029 0.000 2.518 91 F HA 0.080 4.607 4.527 0.000 0.000 0.359 91 F C 0.633 176.449 175.800 0.027 0.000 1.118 91 F CA -0.146 57.875 58.000 0.035 0.000 1.287 91 F CB 0.531 39.554 39.000 0.037 0.000 1.132 91 F HN 0.019 nan 8.300 nan 0.000 0.587 92 V N 3.521 123.532 119.914 0.163 0.000 2.823 92 V HA 0.425 4.545 4.120 0.000 0.000 0.312 92 V C -2.137 174.017 176.094 0.101 0.000 1.072 92 V CA -2.108 60.252 62.300 0.100 0.000 0.937 92 V CB 1.941 33.792 31.823 0.047 0.000 1.013 92 V HN 0.534 nan 8.190 nan 0.000 0.430 93 P HA 0.305 nan 4.420 nan 0.000 0.272 93 P C -0.608 176.726 177.300 0.056 0.000 1.240 93 P CA 0.159 63.298 63.100 0.066 0.000 0.791 93 P CB 0.986 32.710 31.700 0.041 0.000 0.978 94 T N -2.669 111.924 114.554 0.064 0.000 2.894 94 T HA 0.442 4.792 4.350 0.000 0.000 0.309 94 T C -0.627 174.097 174.700 0.041 0.000 1.208 94 T CA -1.056 61.067 62.100 0.039 0.000 1.016 94 T CB 1.435 70.320 68.868 0.028 0.000 1.192 94 T HN 0.219 nan 8.240 nan 0.000 0.491 95 K N 0.888 121.294 120.400 0.011 0.000 2.249 95 K HA 0.475 4.795 4.320 0.000 0.000 0.280 95 K C -0.537 176.058 176.600 -0.008 0.000 1.033 95 K CA -0.872 55.421 56.287 0.009 0.000 0.946 95 K CB 0.802 33.300 32.500 -0.003 0.000 1.005 95 K HN 0.529 nan 8.250 nan 0.000 0.469 96 L N 5.630 126.858 121.223 0.008 0.000 2.312 96 L HA 0.072 4.412 4.340 0.000 0.000 0.287 96 L C 0.554 177.406 176.870 -0.030 0.000 1.091 96 L CA 0.402 55.228 54.840 -0.024 0.000 0.846 96 L CB 0.812 42.891 42.059 0.033 0.000 1.219 96 L HN 0.576 nan 8.230 nan 0.000 0.439 97 V N 3.671 123.552 119.914 -0.054 0.000 2.719 97 V HA -0.085 4.035 4.120 0.000 0.000 0.252 97 V C 1.549 177.626 176.094 -0.029 0.000 1.065 97 V CA 1.709 63.986 62.300 -0.038 0.000 1.086 97 V CB -0.345 31.451 31.823 -0.045 0.000 0.700 97 V HN 1.016 nan 8.190 nan 0.000 0.467 98 T N -1.499 113.031 114.554 -0.039 0.000 3.018 98 T HA 0.365 4.715 4.350 0.000 0.000 0.338 98 T C 0.587 175.282 174.700 -0.007 0.000 1.208 98 T CA -0.330 61.758 62.100 -0.019 0.000 0.963 98 T CB 0.929 69.784 68.868 -0.022 0.000 1.697 98 T HN 0.305 nan 8.240 nan 0.000 0.560 99 R N -0.074 120.429 120.500 0.004 0.000 3.322 99 R HA 0.355 4.695 4.340 0.000 0.000 0.189 99 R C -0.229 176.088 176.300 0.030 0.000 1.510 99 R CA -0.817 55.291 56.100 0.015 0.000 0.827 99 R CB 0.341 30.648 30.300 0.012 0.000 1.856 99 R HN 0.616 nan 8.270 nan 0.000 0.497 100 E N 1.975 122.193 120.200 0.031 0.000 1.972 100 E HA 0.033 4.383 4.350 0.000 0.000 0.292 100 E C -0.130 176.497 176.600 0.044 0.000 1.193 100 E CA 0.115 56.540 56.400 0.042 0.000 1.228 100 E CB 0.137 29.855 29.700 0.030 0.000 1.167 100 E HN 0.528 nan 8.360 nan 0.000 0.479 101 T N -3.492 111.094 114.554 0.054 0.000 3.209 101 T HA -0.031 4.319 4.350 0.000 0.000 0.295 101 T C 1.631 176.377 174.700 0.077 0.000 0.977 101 T CA 0.136 62.264 62.100 0.046 0.000 0.922 101 T CB 0.208 69.090 68.868 0.023 0.000 1.152 101 T HN 0.271 nan 8.240 nan 0.000 0.527 102 T N 0.206 114.837 114.554 0.128 0.000 2.821 102 T HA 0.073 4.423 4.350 0.000 0.000 0.267 102 T C 1.200 176.068 174.700 0.279 0.000 1.046 102 T CA 0.531 62.767 62.100 0.227 0.000 1.139 102 T CB -0.700 68.335 68.868 0.279 0.000 0.871 102 T HN 0.315 nan 8.240 nan 0.000 0.454 103 S N 1.642 117.459 115.700 0.196 0.000 2.558 103 S HA 0.350 4.820 4.470 0.000 0.000 0.288 103 S C 0.043 174.724 174.600 0.135 0.000 1.318 103 S CA -0.413 57.903 58.200 0.194 0.000 1.056 103 S CB 0.061 63.340 63.200 0.131 0.000 0.853 103 S HN 0.366 nan 8.310 nan 0.000 0.505 104 L N 3.031 124.324 121.223 0.117 0.000 2.295 104 L HA 0.608 4.948 4.340 0.000 0.000 0.285 104 L C -0.089 176.787 176.870 0.010 0.000 1.035 104 L CA -0.513 54.324 54.840 -0.006 0.000 0.806 104 L CB 1.396 43.374 42.059 -0.135 0.000 1.214 104 L HN 0.587 nan 8.230 nan 0.000 0.426 105 D N 0.696 121.099 120.400 0.004 0.000 2.626 105 D HA 0.274 4.914 4.640 0.000 0.000 0.278 105 D C -0.591 175.716 176.300 0.012 0.000 1.211 105 D CA -0.037 53.975 54.000 0.021 0.000 0.903 105 D CB 1.319 42.144 40.800 0.042 0.000 1.408 105 D HN 0.476 nan 8.370 nan 0.000 0.454 106 Q N -0.283 119.527 119.800 0.016 0.000 2.460 106 Q HA -0.161 4.179 4.340 0.000 0.000 0.248 106 Q C -0.046 175.961 176.000 0.012 0.000 0.847 106 Q CA 0.553 56.364 55.803 0.015 0.000 1.214 106 Q CB -1.538 27.213 28.738 0.021 0.000 1.523 106 Q HN 0.467 nan 8.270 nan 0.000 0.602 107 I N 1.713 122.284 120.570 0.001 0.000 2.813 107 I HA -0.013 4.157 4.170 0.000 0.000 0.287 107 I C 1.047 177.195 176.117 0.051 0.000 1.196 107 I CA 1.127 62.445 61.300 0.031 0.000 1.421 107 I CB 0.429 38.439 38.000 0.016 0.000 1.365 107 I HN 0.261 nan 8.210 nan 0.000 0.591 108 Q N 3.693 123.579 119.800 0.143 0.000 2.472 108 Q HA 0.785 5.126 4.340 0.000 0.000 0.281 108 Q C -0.885 175.271 176.000 0.260 0.000 0.997 108 Q CA -1.047 54.852 55.803 0.160 0.000 0.828 108 Q CB 2.425 31.207 28.738 0.074 0.000 1.443 108 Q HN 0.859 nan 8.270 nan 0.000 0.390 109 G N 0.584 109.578 108.800 0.324 0.000 2.320 109 G HA2 0.331 4.291 3.960 0.000 0.000 0.296 109 G HA3 0.331 4.291 3.960 0.000 0.000 0.296 109 G C -1.847 173.224 174.900 0.284 0.000 1.306 109 G CA -0.402 44.840 45.100 0.237 0.000 0.836 109 G HN 0.935 nan 8.290 nan 0.000 0.517 110 E N -1.012 119.286 120.200 0.164 0.000 2.313 110 E HA 0.555 4.905 4.350 0.000 0.000 0.272 110 E C -0.627 176.133 176.600 0.266 0.000 1.038 110 E CA -0.836 55.671 56.400 0.179 0.000 0.863 110 E CB 2.034 31.795 29.700 0.101 0.000 1.060 110 E HN 0.537 nan 8.360 nan 0.000 0.402 111 L N 3.671 125.059 121.223 0.276 0.000 2.843 111 L HA 0.202 4.542 4.340 0.000 0.000 0.234 111 L C -0.419 176.599 176.870 0.247 0.000 1.264 111 L CA -0.627 54.395 54.840 0.302 0.000 1.052 111 L CB -0.299 41.911 42.059 0.252 0.000 1.372 111 L HN 0.547 nan 8.230 nan 0.000 0.466 112 K N 0.620 121.133 120.400 0.189 0.000 2.524 112 K HA 0.224 4.544 4.320 0.000 0.000 0.279 112 K C -0.564 176.125 176.600 0.148 0.000 0.993 112 K CA -0.425 55.952 56.287 0.150 0.000 1.030 112 K CB 0.413 32.971 32.500 0.097 0.000 0.891 112 K HN 0.186 nan 8.250 nan 0.000 0.488 113 V N 3.043 123.044 119.914 0.146 0.000 2.546 113 V HA 0.100 4.220 4.120 0.000 0.000 0.284 113 V C 0.415 176.557 176.094 0.080 0.000 1.050 113 V CA -0.792 61.581 62.300 0.122 0.000 0.981 113 V CB 1.035 32.944 31.823 0.143 0.000 0.990 113 V HN 0.817 nan 8.190 nan 0.000 0.474 114 N N 1.604 120.339 118.700 0.058 0.000 2.472 114 N HA 0.179 4.919 4.740 0.000 0.000 0.289 114 N C 1.368 176.896 175.510 0.031 0.000 1.156 114 N CA 0.169 53.243 53.050 0.040 0.000 0.940 114 N CB 1.947 40.452 38.487 0.030 0.000 1.200 114 N HN 0.700 nan 8.380 nan 0.000 0.511 115 S N 1.015 116.729 115.700 0.024 0.000 2.368 115 S HA -0.231 4.239 4.470 0.000 0.000 0.226 115 S C 1.133 175.742 174.600 0.015 0.000 1.044 115 S CA 2.172 60.383 58.200 0.019 0.000 1.062 115 S CB -0.416 62.793 63.200 0.014 0.000 0.931 115 S HN 0.773 nan 8.310 nan 0.000 0.440 116 D N 0.066 120.473 120.400 0.011 0.000 2.371 116 D HA 0.137 4.777 4.640 0.000 0.000 0.234 116 D C 1.280 177.583 176.300 0.006 0.000 1.049 116 D CA 1.016 55.020 54.000 0.006 0.000 0.907 116 D CB -1.047 39.755 40.800 0.002 0.000 0.891 116 D HN 0.743 nan 8.370 nan 0.000 0.531 117 G N -0.074 108.734 108.800 0.012 0.000 2.136 117 G HA2 -0.268 3.692 3.960 0.000 0.000 0.242 117 G HA3 -0.268 3.692 3.960 0.000 0.000 0.242 117 G C 0.335 175.236 174.900 0.003 0.000 0.989 117 G CA 0.525 45.633 45.100 0.013 0.000 0.682 117 G HN 0.819 nan 8.290 nan 0.000 0.522 118 S N -0.918 114.782 115.700 -0.001 0.000 2.738 118 S HA 0.875 5.345 4.470 0.000 0.000 0.284 118 S C -0.057 174.541 174.600 -0.004 0.000 1.146 118 S CA -0.874 57.312 58.200 -0.023 0.000 0.997 118 S CB 2.209 65.390 63.200 -0.030 0.000 1.081 118 S HN 0.718 nan 8.310 nan 0.000 0.553 119 L N 1.003 122.206 121.223 -0.033 0.000 2.386 119 L HA 0.624 4.964 4.340 0.000 0.000 0.271 119 L C -0.585 176.330 176.870 0.074 0.000 0.993 119 L CA -0.652 54.209 54.840 0.036 0.000 0.819 119 L CB 2.537 44.620 42.059 0.041 0.000 1.294 119 L HN 1.013 nan 8.230 nan 0.000 0.414 120 T N -0.913 113.735 114.554 0.157 0.000 2.841 120 T HA 0.496 4.846 4.350 0.000 0.000 0.285 120 T C -0.775 174.094 174.700 0.281 0.000 0.991 120 T CA -0.534 61.685 62.100 0.198 0.000 0.966 120 T CB 1.540 70.470 68.868 0.103 0.000 0.962 120 T HN 0.242 nan 8.240 nan 0.000 0.438 121 F N 3.876 123.942 119.950 0.193 0.000 2.384 121 F HA 0.673 5.200 4.527 0.000 0.000 0.338 121 F C -0.984 174.843 175.800 0.046 0.000 1.103 121 F CA -1.444 56.611 58.000 0.093 0.000 1.157 121 F CB 1.048 40.044 39.000 -0.006 0.000 1.167 121 F HN 0.485 nan 8.300 nan 0.000 0.529 122 V N 6.238 125.694 119.914 -0.763 0.000 2.419 122 V HA 0.196 4.316 4.120 0.000 0.000 0.287 122 V C -0.223 175.298 176.094 -0.953 0.000 1.017 122 V CA -1.026 60.843 62.300 -0.718 0.000 0.844 122 V CB 1.084 32.749 31.823 -0.264 0.000 1.011 122 V HN 0.817 nan 8.190 nan 0.000 0.429 123 E N 3.495 123.045 120.200 -1.084 0.000 2.398 123 E HA 0.174 4.524 4.350 0.000 0.000 0.263 123 E C 0.147 176.618 176.600 -0.215 0.000 1.046 123 E CA 0.074 56.152 56.400 -0.536 0.000 0.908 123 E CB 1.240 30.767 29.700 -0.289 0.000 0.963 123 E HN 0.773 nan 8.360 nan 0.000 0.431 124 E N 2.430 122.584 120.200 -0.076 0.000 2.280 124 E HA 0.094 4.445 4.350 0.000 0.000 0.197 124 E C -0.356 176.234 176.600 -0.017 0.000 0.913 124 E CA 0.024 56.400 56.400 -0.041 0.000 0.995 124 E CB 0.551 30.245 29.700 -0.009 0.000 0.991 124 E HN 0.506 nan 8.360 nan 0.000 0.484 125 D N -1.587 118.819 120.400 0.010 0.000 2.639 125 D HA 0.539 5.179 4.640 0.000 0.000 0.271 125 D C -1.020 175.300 176.300 0.034 0.000 1.254 125 D CA 0.219 54.229 54.000 0.017 0.000 0.810 125 D CB 1.993 42.802 40.800 0.015 0.000 1.351 125 D HN 0.236 nan 8.370 nan 0.000 0.427 126 G N 0.088 108.912 108.800 0.040 0.000 2.359 126 G HA2 0.126 4.086 3.960 0.000 0.000 0.314 126 G HA3 0.126 4.086 3.960 0.000 0.000 0.314 126 G C -0.994 173.944 174.900 0.063 0.000 1.364 126 G CA -0.749 44.377 45.100 0.043 0.000 0.978 126 G HN 0.458 nan 8.290 nan 0.000 0.615 127 I N 2.188 122.786 120.570 0.048 0.000 2.710 127 I HA 0.079 4.249 4.170 0.000 0.000 0.307 127 I C 1.099 177.238 176.117 0.037 0.000 1.175 127 I CA 0.548 61.875 61.300 0.046 0.000 2.125 127 I CB -0.694 37.303 38.000 -0.005 0.000 1.576 127 I HN 0.606 nan 8.210 nan 0.000 0.995 128 D N 3.491 123.961 120.400 0.118 0.000 2.325 128 D HA 0.048 4.688 4.640 0.000 0.000 0.234 128 D C -0.006 176.364 176.300 0.117 0.000 1.122 128 D CA -0.125 53.909 54.000 0.056 0.000 0.850 128 D CB -0.235 40.581 40.800 0.026 0.000 0.921 128 D HN 0.298 nan 8.370 nan 0.000 0.513 129 F N -2.237 117.627 119.950 -0.143 0.000 2.708 129 F HA 0.600 5.127 4.527 0.000 0.000 0.309 129 F C -2.099 173.674 175.800 -0.044 0.000 1.120 129 F CA -1.063 56.851 58.000 -0.142 0.000 0.978 129 F CB 0.912 39.865 39.000 -0.078 0.000 1.283 129 F HN -0.256 nan 8.300 nan 0.000 0.439 130 Q N 3.383 123.039 119.800 -0.239 0.000 2.268 130 Q HA 0.365 4.705 4.340 0.000 0.000 0.266 130 Q C -3.027 173.003 176.000 0.051 0.000 1.006 130 Q CA -1.694 53.969 55.803 -0.234 0.000 0.824 130 Q CB 3.280 32.000 28.738 -0.030 0.000 1.306 130 Q HN 0.532 nan 8.270 nan 0.000 0.424 131 P HA 0.132 nan 4.420 nan 0.000 0.270 131 P C -0.404 176.984 177.300 0.146 0.000 1.242 131 P CA -0.023 63.190 63.100 0.189 0.000 0.768 131 P CB 0.754 32.516 31.700 0.104 0.000 0.820 132 V N 4.479 124.469 119.914 0.127 0.000 2.667 132 V HA 0.520 4.640 4.120 0.000 0.000 0.308 132 V C 0.408 176.419 176.094 -0.138 0.000 1.048 132 V CA -0.201 62.061 62.300 -0.063 0.000 0.928 132 V CB 2.287 33.955 31.823 -0.258 0.000 1.004 132 V HN 0.487 nan 8.190 nan 0.000 0.444 133 T N 3.079 117.520 114.554 -0.188 0.000 2.937 133 T HA 0.593 4.943 4.350 0.000 0.000 0.297 133 T C -0.721 173.852 174.700 -0.212 0.000 0.991 133 T CA -0.442 61.551 62.100 -0.178 0.000 0.990 133 T CB 1.466 70.279 68.868 -0.092 0.000 0.991 133 T HN 0.757 nan 8.240 nan 0.000 0.440 134 V N 1.580 121.360 119.914 -0.223 0.000 2.823 134 V HA 0.689 4.809 4.120 0.000 0.000 0.312 134 V C -0.568 175.451 176.094 -0.125 0.000 1.072 134 V CA -1.009 61.185 62.300 -0.177 0.000 0.937 134 V CB 1.954 33.657 31.823 -0.199 0.000 1.013 134 V HN 0.790 nan 8.190 nan 0.000 0.430 135 Q N 2.799 122.547 119.800 -0.086 0.000 2.180 135 Q HA 0.701 5.041 4.340 0.000 0.000 0.241 135 Q C -0.795 175.168 176.000 -0.062 0.000 0.970 135 Q CA -0.758 55.000 55.803 -0.075 0.000 0.919 135 Q CB 2.233 30.939 28.738 -0.053 0.000 1.222 135 Q HN 0.807 nan 8.270 nan 0.000 0.482 136 M N -0.819 118.743 119.600 -0.063 0.000 2.788 136 M HA 0.389 4.869 4.480 0.000 0.000 0.291 136 M C 0.802 177.082 176.300 -0.033 0.000 1.213 136 M CA -0.549 54.721 55.300 -0.049 0.000 0.768 136 M CB 1.079 33.638 32.600 -0.069 0.000 1.766 136 M HN 0.797 nan 8.290 nan 0.000 0.460 137 A N 0.542 123.348 122.820 -0.024 0.000 1.870 137 A HA -0.151 4.169 4.320 0.000 0.000 0.219 137 A C 1.886 179.458 177.584 -0.020 0.000 1.224 137 A CA 2.838 54.865 52.037 -0.016 0.000 0.650 137 A CB -1.913 17.080 19.000 -0.012 0.000 0.836 137 A HN 1.064 nan 8.150 nan 0.000 0.454 138 G N -2.274 106.511 108.800 -0.024 0.000 2.440 138 G HA2 0.190 4.150 3.960 0.000 0.000 0.218 138 G HA3 0.190 4.150 3.960 0.000 0.000 0.218 138 G C 1.311 176.195 174.900 -0.027 0.000 1.154 138 G CA 1.609 46.694 45.100 -0.024 0.000 0.767 138 G HN 1.909 nan 8.290 nan 0.000 0.552 139 G N -1.035 107.744 108.800 -0.036 0.000 2.370 139 G HA2 -0.157 3.803 3.960 0.000 0.000 0.174 139 G HA3 -0.157 3.803 3.960 0.000 0.000 0.174 139 G C 0.006 174.877 174.900 -0.049 0.000 1.002 139 G CA 0.330 45.408 45.100 -0.035 0.000 0.730 139 G HN 0.626 nan 8.290 nan 0.000 0.497 140 E N 0.993 121.155 120.200 -0.064 0.000 2.366 140 E HA 0.411 4.761 4.350 0.000 0.000 0.266 140 E C 0.206 176.738 176.600 -0.113 0.000 1.015 140 E CA -0.356 55.990 56.400 -0.091 0.000 0.906 140 E CB 0.340 29.973 29.700 -0.112 0.000 0.979 140 E HN 0.215 nan 8.360 nan 0.000 0.443 141 R N 3.940 124.376 120.500 -0.108 0.000 2.265 141 R HA 0.286 4.626 4.340 0.000 0.000 0.314 141 R C -0.460 175.741 176.300 -0.166 0.000 1.053 141 R CA -0.238 55.792 56.100 -0.117 0.000 0.931 141 R CB 0.702 30.952 30.300 -0.083 0.000 1.024 141 R HN 0.476 nan 8.270 nan 0.000 0.457 142 I N 6.199 126.653 120.570 -0.194 0.000 2.388 142 I HA 0.258 4.428 4.170 0.000 0.000 0.281 142 I C -2.207 173.781 176.117 -0.214 0.000 1.046 142 I CA -2.666 58.492 61.300 -0.237 0.000 1.187 142 I CB 1.253 39.083 38.000 -0.283 0.000 1.351 142 I HN 0.377 nan 8.210 nan 0.000 0.472 143 P HA 0.460 nan 4.420 nan 0.000 0.285 143 P C -0.980 176.096 177.300 -0.375 0.000 1.259 143 P CA -0.362 62.529 63.100 -0.348 0.000 0.794 143 P CB 1.833 33.219 31.700 -0.524 0.000 0.940 144 L N 0.897 121.988 121.223 -0.220 0.000 2.359 144 L HA 0.663 5.004 4.340 0.000 0.000 0.256 144 L C -1.040 175.950 176.870 0.199 0.000 1.026 144 L CA -1.467 53.353 54.840 -0.033 0.000 0.828 144 L CB 2.019 44.120 42.059 0.069 0.000 1.406 144 L HN 0.104 nan 8.230 nan 0.000 0.413 145 L N 2.413 123.828 121.223 0.319 0.000 2.494 145 L HA 0.403 4.743 4.340 0.000 0.000 0.251 145 L C -0.495 176.599 176.870 0.373 0.000 1.119 145 L CA -0.416 54.665 54.840 0.402 0.000 1.026 145 L CB 0.308 42.595 42.059 0.381 0.000 1.370 145 L HN 0.572 nan 8.230 nan 0.000 0.426 146 F N 3.230 123.317 119.950 0.229 0.000 2.539 146 F HA 0.309 4.836 4.527 0.000 0.000 0.393 146 F C 0.394 176.303 175.800 0.182 0.000 1.032 146 F CA 0.717 58.855 58.000 0.230 0.000 1.120 146 F CB -0.008 39.158 39.000 0.276 0.000 1.014 146 F HN 0.475 nan 8.300 nan 0.000 0.546 147 T N 4.164 118.545 114.554 -0.288 0.000 2.754 147 T HA 0.610 4.960 4.350 0.000 0.000 0.296 147 T C -0.534 173.745 174.700 -0.701 0.000 1.205 147 T CA 0.007 61.865 62.100 -0.405 0.000 1.009 147 T CB 1.144 70.030 68.868 0.030 0.000 1.368 147 T HN 0.920 nan 8.240 nan 0.000 0.509 148 V N -0.450 119.114 119.914 -0.583 0.000 3.293 148 V HA 0.538 4.658 4.120 0.000 0.000 0.381 148 V C -0.051 175.920 176.094 -0.206 0.000 1.465 148 V CA -0.717 61.098 62.300 -0.808 0.000 1.331 148 V CB -0.412 30.968 31.823 -0.739 0.000 1.160 148 V HN 0.709 nan 8.190 nan 0.000 0.565 149 K N 2.841 123.230 120.400 -0.018 0.000 2.484 149 K HA 0.194 4.514 4.320 0.000 0.000 0.280 149 K C 0.334 176.970 176.600 0.060 0.000 1.013 149 K CA 0.851 57.148 56.287 0.016 0.000 1.029 149 K CB -0.006 32.497 32.500 0.006 0.000 0.902 149 K HN 0.599 nan 8.250 nan 0.000 0.481 150 N N 0.984 119.679 118.700 -0.008 0.000 2.783 150 N HA -0.204 4.536 4.740 0.000 0.000 0.247 150 N C -0.599 174.904 175.510 -0.012 0.000 1.089 150 N CA 0.376 53.411 53.050 -0.025 0.000 0.690 150 N CB -1.385 37.100 38.487 -0.003 0.000 0.991 150 N HN 0.354 nan 8.380 nan 0.000 0.552 151 L N 0.227 121.420 121.223 -0.050 0.000 2.483 151 L HA 0.228 4.568 4.340 0.000 0.000 0.275 151 L C 0.378 177.177 176.870 -0.119 0.000 1.220 151 L CA 0.304 55.127 54.840 -0.027 0.000 0.833 151 L CB 0.971 42.998 42.059 -0.053 0.000 1.102 151 L HN 0.076 nan 8.230 nan 0.000 0.490 152 V N 5.192 125.096 119.914 -0.017 0.000 2.670 152 V HA 0.500 4.620 4.120 0.000 0.000 0.258 152 V C 0.079 176.217 176.094 0.074 0.000 0.906 152 V CA -0.270 62.015 62.300 -0.026 0.000 0.887 152 V CB 0.489 32.304 31.823 -0.012 0.000 1.059 152 V HN 0.990 nan 8.190 nan 0.000 0.484 153 A N 1.896 124.805 122.820 0.148 0.000 2.316 153 A HA 0.917 5.237 4.320 0.000 0.000 0.284 153 A C 0.293 178.067 177.584 0.317 0.000 1.115 153 A CA -0.090 52.113 52.037 0.277 0.000 0.812 153 A CB 0.985 20.212 19.000 0.378 0.000 1.064 153 A HN 0.626 nan 8.150 nan 0.000 0.489 154 S N -0.781 115.056 115.700 0.228 0.000 2.661 154 S HA 0.825 5.295 4.470 0.000 0.000 0.285 154 S C 0.078 174.589 174.600 -0.148 0.000 1.138 154 S CA -0.111 58.130 58.200 0.069 0.000 0.855 154 S CB 1.945 65.167 63.200 0.036 0.000 1.136 154 S HN 1.140 nan 8.310 nan 0.000 0.484 155 T N -0.955 113.438 114.554 -0.269 0.000 2.718 155 T HA 0.550 4.900 4.350 0.000 0.000 0.267 155 T C -0.888 173.705 174.700 -0.178 0.000 0.957 155 T CA -0.967 60.911 62.100 -0.369 0.000 1.025 155 T CB 0.353 68.867 68.868 -0.589 0.000 1.355 155 T HN 0.374 nan 8.240 nan 0.000 0.572 156 Q N 1.252 120.959 119.800 -0.157 0.000 2.394 156 Q HA 0.348 4.688 4.340 0.000 0.000 0.248 156 Q C -2.358 173.601 176.000 -0.068 0.000 0.992 156 Q CA -1.606 54.145 55.803 -0.086 0.000 0.888 156 Q CB 0.185 28.882 28.738 -0.069 0.000 1.257 156 Q HN 0.422 nan 8.270 nan 0.000 0.462 157 P HA -0.051 nan 4.420 nan 0.000 0.272 157 P C -0.330 176.955 177.300 -0.024 0.000 1.230 157 P CA -0.161 62.923 63.100 -0.027 0.000 0.788 157 P CB 0.452 32.142 31.700 -0.016 0.000 0.949 158 N N 1.053 119.744 118.700 -0.015 0.000 2.438 158 N HA -0.170 4.570 4.740 0.000 0.000 0.295 158 N C -1.487 174.012 175.510 -0.018 0.000 1.416 158 N CA 0.627 53.670 53.050 -0.011 0.000 0.646 158 N CB -0.685 37.798 38.487 -0.008 0.000 0.955 158 N HN 0.263 nan 8.380 nan 0.000 0.502 159 V N 4.620 124.524 119.914 -0.016 0.000 2.791 159 V HA 0.222 4.342 4.120 0.000 0.000 0.258 159 V C 1.615 177.705 176.094 -0.008 0.000 0.875 159 V CA 0.508 62.794 62.300 -0.022 0.000 0.922 159 V CB 0.462 32.254 31.823 -0.052 0.000 1.034 159 V HN 0.770 nan 8.190 nan 0.000 0.492 160 T N 1.013 115.566 114.554 -0.003 0.000 2.720 160 T HA -0.026 4.325 4.350 0.000 0.000 0.268 160 T C 0.809 175.504 174.700 -0.008 0.000 1.037 160 T CA 1.411 63.511 62.100 0.000 0.000 1.144 160 T CB -0.275 68.593 68.868 -0.001 0.000 0.864 160 T HN 1.195 nan 8.240 nan 0.000 0.444 161 S N 0.212 115.911 115.700 -0.002 0.000 2.536 161 S HA 0.652 5.122 4.470 0.000 0.000 0.287 161 S C -0.662 173.962 174.600 0.040 0.000 1.101 161 S CA -1.167 57.038 58.200 0.010 0.000 0.950 161 S CB 1.395 64.594 63.200 -0.001 0.000 1.056 161 S HN 0.348 nan 8.310 nan 0.000 0.481 162 I N 3.883 124.506 120.570 0.090 0.000 2.329 162 I HA 0.167 4.337 4.170 0.000 0.000 0.295 162 I C 1.241 177.411 176.117 0.088 0.000 1.109 162 I CA -0.070 61.288 61.300 0.095 0.000 1.297 162 I CB 0.192 38.272 38.000 0.133 0.000 1.433 162 I HN 0.891 nan 8.210 nan 0.000 0.509 163 T N 1.668 116.259 114.554 0.061 0.000 2.849 163 T HA 0.326 4.676 4.350 0.000 0.000 0.276 163 T C 0.558 175.294 174.700 0.060 0.000 0.971 163 T CA -0.786 61.345 62.100 0.052 0.000 0.949 163 T CB 1.174 70.063 68.868 0.034 0.000 1.093 163 T HN 0.566 nan 8.240 nan 0.000 0.545 164 T N 0.063 114.646 114.554 0.048 0.000 2.940 164 T HA 0.311 4.661 4.350 0.000 0.000 0.309 164 T C 0.263 174.997 174.700 0.057 0.000 1.056 164 T CA -0.292 61.838 62.100 0.050 0.000 1.137 164 T CB -0.372 68.516 68.868 0.033 0.000 0.976 164 T HN 1.087 nan 8.240 nan 0.000 0.547 165 S N 1.790 117.537 115.700 0.078 0.000 3.310 165 S HA -0.116 4.354 4.470 0.000 0.000 0.431 165 S C 0.316 174.957 174.600 0.068 0.000 0.807 165 S CA 0.420 58.671 58.200 0.085 0.000 1.358 165 S CB -1.309 61.927 63.200 0.059 0.000 1.027 165 S HN 1.016 nan 8.310 nan 0.000 0.666 166 T N 2.903 117.511 114.554 0.090 0.000 3.542 166 T HA 0.164 4.514 4.350 0.000 0.000 0.276 166 T C -0.157 174.545 174.700 0.003 0.000 1.412 166 T CA -0.667 61.449 62.100 0.026 0.000 1.664 166 T CB 0.111 68.994 68.868 0.025 0.000 0.863 166 T HN 0.770 nan 8.240 nan 0.000 0.661 167 D N 1.431 121.846 120.400 0.025 0.000 2.836 167 D HA -0.155 4.485 4.640 0.000 0.000 0.220 167 D C -0.743 175.522 176.300 -0.058 0.000 1.094 167 D CA 0.587 54.613 54.000 0.043 0.000 0.820 167 D CB 0.399 41.216 40.800 0.027 0.000 1.171 167 D HN 0.240 nan 8.370 nan 0.000 0.507 168 F N 1.544 121.498 119.950 0.006 0.000 2.482 168 F HA 0.448 4.975 4.527 0.000 0.000 0.331 168 F C 0.761 176.563 175.800 0.003 0.000 1.115 168 F CA -0.679 57.317 58.000 -0.007 0.000 0.955 168 F CB 1.984 40.945 39.000 -0.064 0.000 1.136 168 F HN 0.138 nan 8.300 nan 0.000 0.452 169 K N 2.007 122.520 120.400 0.188 0.000 2.502 169 K HA 0.855 5.175 4.320 0.000 0.000 0.257 169 K C -0.659 176.024 176.600 0.139 0.000 0.938 169 K CA -1.134 55.236 56.287 0.139 0.000 0.819 169 K CB 2.779 35.331 32.500 0.086 0.000 1.333 169 K HN 0.822 nan 8.250 nan 0.000 0.434 170 G N 1.155 110.038 108.800 0.139 0.000 2.349 170 G HA2 0.229 4.189 3.960 0.000 0.000 0.294 170 G HA3 0.229 4.189 3.960 0.000 0.000 0.294 170 G C -1.698 173.295 174.900 0.155 0.000 1.380 170 G CA -0.757 44.419 45.100 0.128 0.000 0.811 170 G HN 0.482 nan 8.290 nan 0.000 0.519 171 E N -1.085 119.183 120.200 0.115 0.000 2.264 171 E HA 0.788 5.138 4.350 0.000 0.000 0.260 171 E C -0.922 175.782 176.600 0.173 0.000 0.961 171 E CA -0.725 55.713 56.400 0.062 0.000 0.834 171 E CB 2.150 31.819 29.700 -0.051 0.000 1.230 171 E HN 0.564 nan 8.360 nan 0.000 0.412 172 F N -1.758 118.188 119.950 -0.007 0.000 2.789 172 F HA 0.497 5.024 4.527 0.000 0.000 0.319 172 F C -1.146 174.647 175.800 -0.010 0.000 1.168 172 F CA -1.262 56.724 58.000 -0.024 0.000 0.934 172 F CB 0.901 39.880 39.000 -0.036 0.000 1.375 172 F HN 0.209 nan 8.300 nan 0.000 0.480 173 N N -0.311 118.478 118.700 0.148 0.000 2.405 173 N HA 0.650 5.390 4.740 0.000 0.000 0.299 173 N C -1.763 173.828 175.510 0.135 0.000 1.075 173 N CA -0.957 52.119 53.050 0.043 0.000 0.884 173 N CB 2.489 40.997 38.487 0.035 0.000 1.194 173 N HN 0.452 nan 8.380 nan 0.000 0.491 174 V N 3.684 123.635 119.914 0.061 0.000 2.284 174 V HA 0.338 4.458 4.120 0.000 0.000 0.274 174 V C -1.960 174.180 176.094 0.076 0.000 1.023 174 V CA -1.477 60.891 62.300 0.113 0.000 0.808 174 V CB 0.572 32.455 31.823 0.101 0.000 1.035 174 V HN 0.616 nan 8.190 nan 0.000 0.445 175 P HA 0.136 nan 4.420 nan 0.000 0.274 175 P C 0.231 177.516 177.300 -0.024 0.000 1.246 175 P CA -0.014 63.139 63.100 0.087 0.000 0.795 175 P CB 0.981 32.736 31.700 0.091 0.000 1.006 176 S N 0.721 116.266 115.700 -0.259 0.000 2.561 176 S HA -0.138 4.332 4.470 0.000 0.000 0.294 176 S C 1.102 175.566 174.600 -0.227 0.000 1.294 176 S CA -0.138 57.749 58.200 -0.520 0.000 1.055 176 S CB -0.518 61.756 63.200 -1.542 0.000 0.819 176 S HN 0.482 nan 8.310 nan 0.000 0.503 177 Y N 5.407 125.565 120.300 -0.236 0.000 2.070 177 Y HA 0.002 4.552 4.550 0.000 0.000 0.280 177 Y C 1.254 177.056 175.900 -0.164 0.000 1.148 177 Y CA 1.703 59.719 58.100 -0.139 0.000 1.125 177 Y CB 0.080 38.462 38.460 -0.129 0.000 0.975 177 Y HN 0.525 nan 8.280 nan 0.000 0.492 178 R N 1.189 121.542 120.500 -0.244 0.000 2.428 178 R HA 0.221 4.561 4.340 0.000 0.000 0.294 178 R C 0.393 176.601 176.300 -0.153 0.000 1.000 178 R CA 0.256 56.149 56.100 -0.344 0.000 0.960 178 R CB 0.772 30.812 30.300 -0.433 0.000 1.076 178 R HN 0.379 nan 8.270 nan 0.000 0.475 179 T N -1.605 112.951 114.554 0.005 0.000 2.824 179 T HA 0.284 4.634 4.350 0.000 0.000 0.277 179 T C 1.608 176.490 174.700 0.304 0.000 0.975 179 T CA -0.067 62.169 62.100 0.226 0.000 0.966 179 T CB 1.074 70.050 68.868 0.180 0.000 1.054 179 T HN 0.498 nan 8.240 nan 0.000 0.533 180 A N 1.498 124.546 122.820 0.381 0.000 1.940 180 A HA -0.227 4.093 4.320 0.000 0.000 0.221 180 A C 2.141 179.827 177.584 0.171 0.000 1.190 180 A CA 2.456 54.647 52.037 0.257 0.000 0.647 180 A CB -1.505 17.558 19.000 0.105 0.000 0.821 180 A HN 0.867 nan 8.150 nan 0.000 0.457 181 N N -1.747 117.037 118.700 0.139 0.000 2.494 181 N HA 0.070 4.810 4.740 0.000 0.000 0.182 181 N C 0.189 175.755 175.510 0.093 0.000 1.076 181 N CA 0.005 53.109 53.050 0.089 0.000 0.908 181 N CB -0.375 38.147 38.487 0.059 0.000 0.967 181 N HN 0.493 nan 8.380 nan 0.000 0.449 182 F N 1.740 121.707 119.950 0.028 0.000 2.602 182 F HA 0.083 4.611 4.527 0.000 0.000 0.385 182 F C -0.008 175.803 175.800 0.018 0.000 1.063 182 F CA -0.153 57.859 58.000 0.019 0.000 1.233 182 F CB 0.246 39.258 39.000 0.019 0.000 1.067 182 F HN -0.131 nan 8.300 nan 0.000 0.564 183 L N 6.002 126.732 121.223 -0.823 0.000 2.307 183 L HA 0.298 4.638 4.340 0.000 0.000 0.284 183 L C -0.357 176.124 176.870 -0.648 0.000 1.023 183 L CA -1.297 53.217 54.840 -0.543 0.000 0.810 183 L CB 1.420 43.269 42.059 -0.350 0.000 1.231 183 L HN 0.597 nan 8.230 nan 0.000 0.423 184 D N 2.742 122.995 120.400 -0.244 0.000 2.358 184 D HA 0.155 4.795 4.640 0.000 0.000 0.244 184 D C -1.967 174.294 176.300 -0.064 0.000 1.163 184 D CA -1.808 52.145 54.000 -0.079 0.000 0.945 184 D CB 0.433 41.269 40.800 0.061 0.000 1.152 184 D HN 0.175 nan 8.370 nan 0.000 0.451 185 P HA -0.179 nan 4.420 nan 0.000 0.220 185 P C 0.557 177.874 177.300 0.028 0.000 1.142 185 P CA 1.376 64.485 63.100 0.016 0.000 0.801 185 P CB 0.121 31.849 31.700 0.045 0.000 0.764 186 K N -2.290 118.138 120.400 0.047 0.000 2.399 186 K HA 0.287 4.607 4.320 0.000 0.000 0.204 186 K C 1.249 177.956 176.600 0.179 0.000 1.023 186 K CA 0.649 56.991 56.287 0.092 0.000 1.127 186 K CB 0.329 32.878 32.500 0.082 0.000 0.856 186 K HN 0.158 nan 8.250 nan 0.000 0.514 187 G N 2.099 110.943 108.800 0.074 0.000 2.225 187 G HA2 -0.310 3.650 3.960 0.000 0.000 0.254 187 G HA3 -0.310 3.650 3.960 0.000 0.000 0.254 187 G C 0.086 174.961 174.900 -0.042 0.000 0.988 187 G CA -0.136 44.957 45.100 -0.012 0.000 0.625 187 G HN 0.318 nan 8.290 nan 0.000 0.527 188 R N 0.783 121.334 120.500 0.085 0.000 2.590 188 R HA 0.510 4.850 4.340 0.000 0.000 0.274 188 R C 0.697 177.003 176.300 0.009 0.000 1.061 188 R CA 0.728 56.876 56.100 0.079 0.000 1.081 188 R CB 0.874 31.236 30.300 0.104 0.000 0.984 188 R HN 0.551 nan 8.270 nan 0.000 0.448 189 G N 0.790 109.599 108.800 0.014 0.000 2.682 189 G HA2 0.336 4.296 3.960 0.000 0.000 0.290 189 G HA3 0.336 4.296 3.960 0.000 0.000 0.290 189 G C -0.654 174.275 174.900 0.049 0.000 1.425 189 G CA -0.711 44.400 45.100 0.019 0.000 0.807 189 G HN 0.439 nan 8.290 nan 0.000 0.482 190 L N 0.573 121.841 121.223 0.076 0.000 2.115 190 L HA 0.466 4.806 4.340 0.000 0.000 0.200 190 L C 2.748 179.652 176.870 0.056 0.000 1.094 190 L CA 2.562 57.451 54.840 0.083 0.000 0.769 190 L CB -0.788 41.352 42.059 0.135 0.000 0.931 190 L HN 0.674 nan 8.230 nan 0.000 0.455 191 A N -1.404 121.451 122.820 0.057 0.000 2.119 191 A HA 0.214 4.535 4.320 0.000 0.000 0.217 191 A C 1.392 178.981 177.584 0.007 0.000 1.153 191 A CA 1.039 53.092 52.037 0.027 0.000 0.692 191 A CB -0.487 18.529 19.000 0.027 0.000 0.799 191 A HN 0.541 nan 8.150 nan 0.000 0.458 192 S N -3.617 112.083 115.700 0.000 0.000 2.752 192 S HA 0.600 5.070 4.470 0.000 0.000 0.284 192 S C -0.046 174.520 174.600 -0.057 0.000 1.189 192 S CA 0.633 58.813 58.200 -0.033 0.000 0.835 192 S CB 0.726 63.898 63.200 -0.047 0.000 1.192 192 S HN 2.167 nan 8.310 nan 0.000 0.506 193 G N 0.220 108.947 108.800 -0.122 0.000 2.728 193 G HA2 -0.132 3.828 3.960 0.000 0.000 0.294 193 G HA3 -0.132 3.828 3.960 0.000 0.000 0.294 193 G C -0.872 173.955 174.900 -0.121 0.000 1.342 193 G CA -0.304 44.675 45.100 -0.201 0.000 0.866 193 G HN 0.918 nan 8.290 nan 0.000 0.534 194 Y N -0.157 120.136 120.300 -0.011 0.000 2.457 194 Y HA 0.261 4.811 4.550 0.000 0.000 0.341 194 Y C 1.758 177.659 175.900 0.002 0.000 1.240 194 Y CA 0.609 58.706 58.100 -0.005 0.000 1.437 194 Y CB 0.733 39.188 38.460 -0.007 0.000 1.328 194 Y HN 0.686 nan 8.280 nan 0.000 0.588 195 D N -0.386 120.143 120.400 0.214 0.000 2.249 195 D HA -0.007 4.633 4.640 0.000 0.000 0.205 195 D C 0.073 176.417 176.300 0.075 0.000 0.962 195 D CA 0.966 55.030 54.000 0.107 0.000 0.860 195 D CB 0.328 41.174 40.800 0.077 0.000 0.955 195 D HN 0.494 nan 8.370 nan 0.000 0.505 196 S N -1.762 113.974 115.700 0.060 0.000 2.800 196 S HA 0.635 5.105 4.470 0.000 0.000 0.293 196 S C -0.779 173.814 174.600 -0.010 0.000 1.209 196 S CA -0.554 57.659 58.200 0.020 0.000 0.884 196 S CB 0.894 64.091 63.200 -0.004 0.000 1.244 196 S HN -0.030 nan 8.310 nan 0.000 0.540 197 A N 1.486 124.294 122.820 -0.021 0.000 2.990 197 A HA 0.448 4.769 4.320 0.000 0.000 0.282 197 A C 1.242 178.776 177.584 -0.085 0.000 1.688 197 A CA -0.508 51.509 52.037 -0.034 0.000 1.391 197 A CB -1.633 17.359 19.000 -0.013 0.000 1.112 197 A HN 1.137 nan 8.150 nan 0.000 0.588 198 I N -1.201 119.265 120.570 -0.173 0.000 3.010 198 I HA -0.127 4.043 4.170 0.000 0.000 0.271 198 I C 1.569 177.597 176.117 -0.150 0.000 1.293 198 I CA 1.532 62.693 61.300 -0.231 0.000 1.452 198 I CB -0.023 37.686 38.000 -0.486 0.000 1.082 198 I HN 0.402 nan 8.210 nan 0.000 0.484 199 A N 1.458 124.219 122.820 -0.099 0.000 2.169 199 A HA 0.329 4.649 4.320 0.000 0.000 0.212 199 A C 1.385 178.943 177.584 -0.043 0.000 1.153 199 A CA 0.397 52.398 52.037 -0.060 0.000 0.756 199 A CB -0.256 18.724 19.000 -0.034 0.000 0.813 199 A HN 0.535 nan 8.150 nan 0.000 0.471 200 L N 0.605 121.802 121.223 -0.044 0.000 2.732 200 L HA 0.239 4.579 4.340 0.000 0.000 0.246 200 L C -1.514 175.336 176.870 -0.034 0.000 1.407 200 L CA -1.328 53.494 54.840 -0.030 0.000 0.861 200 L CB 1.049 43.096 42.059 -0.020 0.000 1.161 200 L HN 0.106 nan 8.230 nan 0.000 0.510 201 P HA -0.244 nan 4.420 nan 0.000 0.219 201 P C 0.504 177.788 177.300 -0.027 0.000 1.153 201 P CA 1.513 64.589 63.100 -0.039 0.000 0.865 201 P CB 0.417 32.094 31.700 -0.038 0.000 0.788 202 Q N -1.171 118.616 119.800 -0.020 0.000 2.155 202 Q HA 0.454 4.794 4.340 0.000 0.000 0.273 202 Q C 0.170 176.163 176.000 -0.011 0.000 0.857 202 Q CA -0.365 55.429 55.803 -0.015 0.000 1.116 202 Q CB 1.186 29.917 28.738 -0.012 0.000 1.209 202 Q HN 0.188 nan 8.270 nan 0.000 0.460 203 A N 0.968 123.781 122.820 -0.012 0.000 2.279 203 A HA 0.495 4.815 4.320 0.000 0.000 0.303 203 A C 0.263 177.844 177.584 -0.005 0.000 1.108 203 A CA -0.461 51.572 52.037 -0.008 0.000 0.830 203 A CB 0.807 19.803 19.000 -0.008 0.000 1.106 203 A HN -0.052 nan 8.150 nan 0.000 0.493 204 K N 1.019 121.417 120.400 -0.003 0.000 2.382 204 K HA 0.089 4.409 4.320 0.000 0.000 0.275 204 K C 0.417 177.017 176.600 0.001 0.000 1.009 204 K CA 0.320 56.606 56.287 -0.001 0.000 0.970 204 K CB 0.717 33.218 32.500 0.001 0.000 0.934 204 K HN 0.800 nan 8.250 nan 0.000 0.479 205 E N 1.477 121.678 120.200 0.002 0.000 2.364 205 E HA -0.071 4.279 4.350 0.000 0.000 0.196 205 E C 0.938 177.543 176.600 0.008 0.000 0.990 205 E CA 0.200 56.603 56.400 0.004 0.000 0.886 205 E CB 0.300 30.002 29.700 0.004 0.000 0.866 205 E HN 0.445 nan 8.360 nan 0.000 0.493 206 E N 1.490 121.695 120.200 0.007 0.000 2.130 206 E HA -0.212 4.138 4.350 0.000 0.000 0.196 206 E C 1.735 178.341 176.600 0.010 0.000 0.998 206 E CA 1.000 57.405 56.400 0.008 0.000 0.806 206 E CB -0.042 29.662 29.700 0.007 0.000 0.738 206 E HN 0.152 nan 8.360 nan 0.000 0.459 207 E N 0.043 120.248 120.200 0.009 0.000 2.106 207 E HA -0.064 4.286 4.350 0.000 0.000 0.192 207 E C 1.962 178.571 176.600 0.015 0.000 0.984 207 E CA 0.658 57.065 56.400 0.011 0.000 0.806 207 E CB -0.014 29.691 29.700 0.010 0.000 0.750 207 E HN 0.346 nan 8.360 nan 0.000 0.458 208 L N 0.244 121.475 121.223 0.015 0.000 2.492 208 L HA 0.065 4.405 4.340 0.000 0.000 0.223 208 L C 2.341 179.224 176.870 0.022 0.000 1.132 208 L CA 0.211 55.062 54.840 0.019 0.000 0.850 208 L CB -0.425 41.644 42.059 0.016 0.000 0.966 208 L HN -0.002 nan 8.230 nan 0.000 0.454 209 A N 1.297 124.129 122.820 0.019 0.000 1.883 209 A HA -0.386 3.934 4.320 0.000 0.000 0.222 209 A C 2.353 179.952 177.584 0.025 0.000 1.339 209 A CA 2.752 54.802 52.037 0.021 0.000 0.692 209 A CB -0.818 18.193 19.000 0.018 0.000 0.845 209 A HN 0.431 nan 8.150 nan 0.000 0.467 210 R N -0.681 119.834 120.500 0.025 0.000 2.133 210 R HA -0.151 4.189 4.340 0.000 0.000 0.247 210 R C 2.034 178.353 176.300 0.032 0.000 1.151 210 R CA 1.849 57.964 56.100 0.026 0.000 0.971 210 R CB -0.404 29.911 30.300 0.026 0.000 0.866 210 R HN 0.536 nan 8.270 nan 0.000 0.447 211 A N -0.450 122.392 122.820 0.037 0.000 2.218 211 A HA 0.065 4.385 4.320 0.000 0.000 0.209 211 A C 1.247 178.860 177.584 0.049 0.000 1.168 211 A CA 0.464 52.528 52.037 0.045 0.000 0.804 211 A CB -0.001 19.028 19.000 0.048 0.000 0.834 211 A HN 0.338 nan 8.150 nan 0.000 0.482 212 N N -0.350 118.376 118.700 0.044 0.000 2.439 212 N HA 0.049 4.789 4.740 0.000 0.000 0.176 212 N C 0.030 175.571 175.510 0.051 0.000 1.029 212 N CA 0.604 53.683 53.050 0.049 0.000 0.886 212 N CB 0.309 38.820 38.487 0.040 0.000 1.057 212 N HN 0.161 nan 8.380 nan 0.000 0.437 213 V N 4.010 123.951 119.914 0.044 0.000 2.353 213 V HA 0.133 4.253 4.120 0.000 0.000 0.264 213 V C 0.140 176.263 176.094 0.049 0.000 1.049 213 V CA -0.515 61.812 62.300 0.044 0.000 0.896 213 V CB 0.624 32.469 31.823 0.036 0.000 1.025 213 V HN -0.016 nan 8.190 nan 0.000 0.475 214 K N 5.191 125.628 120.400 0.061 0.000 2.249 214 K HA 0.522 4.842 4.320 0.000 0.000 0.280 214 K C -0.134 176.513 176.600 0.079 0.000 1.033 214 K CA -0.280 56.050 56.287 0.071 0.000 0.946 214 K CB 1.320 33.876 32.500 0.093 0.000 1.005 214 K HN 0.531 nan 8.250 nan 0.000 0.469 215 R N 1.103 121.645 120.500 0.069 0.000 2.637 215 R HA 0.381 4.721 4.340 0.000 0.000 0.291 215 R C -0.801 175.566 176.300 0.113 0.000 0.963 215 R CA -0.627 55.526 56.100 0.089 0.000 0.901 215 R CB 1.161 31.493 30.300 0.053 0.000 1.160 215 R HN 0.467 nan 8.270 nan 0.000 0.457 216 F N 2.010 121.967 119.950 0.012 0.000 2.334 216 F HA 0.302 4.829 4.527 0.000 0.000 0.367 216 F C 0.183 175.986 175.800 0.006 0.000 1.115 216 F CA -0.317 57.690 58.000 0.012 0.000 1.116 216 F CB 1.064 40.069 39.000 0.009 0.000 1.230 216 F HN 0.455 nan 8.300 nan 0.000 0.484 217 S N 6.414 122.050 115.700 -0.106 0.000 2.565 217 S HA 0.554 5.024 4.470 0.000 0.000 0.276 217 S C -1.100 173.523 174.600 0.039 0.000 1.326 217 S CA -0.508 57.681 58.200 -0.019 0.000 1.045 217 S CB 1.051 64.206 63.200 -0.075 0.000 0.918 217 S HN 0.687 nan 8.310 nan 0.000 0.505 218 L N 4.652 125.932 121.223 0.095 0.000 2.476 218 L HA 0.718 5.058 4.340 0.000 0.000 0.269 218 L C -0.417 176.479 176.870 0.042 0.000 0.965 218 L CA 0.232 55.133 54.840 0.102 0.000 0.845 218 L CB 1.724 43.873 42.059 0.149 0.000 1.259 218 L HN 1.011 nan 8.230 nan 0.000 0.403 219 T N 0.862 115.427 114.554 0.019 0.000 2.812 219 T HA 0.670 5.020 4.350 0.000 0.000 0.294 219 T C -0.650 174.011 174.700 -0.066 0.000 1.159 219 T CA -1.079 61.011 62.100 -0.016 0.000 1.008 219 T CB 1.830 70.689 68.868 -0.014 0.000 1.289 219 T HN 0.366 nan 8.240 nan 0.000 0.514 220 K N -0.149 120.184 120.400 -0.111 0.000 2.095 220 K HA 0.790 5.110 4.320 0.000 0.000 0.252 220 K C 0.131 176.507 176.600 -0.374 0.000 0.977 220 K CA -0.511 55.644 56.287 -0.220 0.000 0.900 220 K CB 1.720 34.126 32.500 -0.157 0.000 1.060 220 K HN 0.986 nan 8.250 nan 0.000 0.449 221 G N 0.491 108.826 108.800 -0.775 0.000 2.619 221 G HA2 0.485 4.445 3.960 0.000 0.000 0.296 221 G HA3 0.485 4.445 3.960 0.000 0.000 0.296 221 G C -1.388 173.049 174.900 -0.771 0.000 1.334 221 G CA -0.470 43.985 45.100 -1.074 0.000 0.934 221 G HN 0.390 nan 8.290 nan 0.000 0.476 222 Q N -0.081 119.614 119.800 -0.175 0.000 2.333 222 Q HA 0.667 5.007 4.340 0.000 0.000 0.267 222 Q C -1.065 175.159 176.000 0.373 0.000 1.012 222 Q CA -0.589 55.280 55.803 0.111 0.000 0.824 222 Q CB 3.102 31.883 28.738 0.072 0.000 1.290 222 Q HN 0.534 nan 8.270 nan 0.000 0.449 223 I N 0.801 121.584 120.570 0.355 0.000 2.894 223 I HA 0.530 4.700 4.170 0.000 0.000 0.302 223 I C -1.503 174.721 176.117 0.177 0.000 1.188 223 I CA -0.563 60.904 61.300 0.280 0.000 1.014 223 I CB 2.324 40.435 38.000 0.186 0.000 1.242 223 I HN 0.748 nan 8.210 nan 0.000 0.430 224 S N 6.491 122.285 115.700 0.156 0.000 2.736 224 S HA 0.592 5.062 4.470 0.000 0.000 0.285 224 S C -1.369 173.296 174.600 0.108 0.000 1.163 224 S CA -0.732 57.544 58.200 0.127 0.000 1.025 224 S CB 1.321 64.590 63.200 0.114 0.000 1.030 224 S HN 0.403 nan 8.310 nan 0.000 0.486 225 L N 3.763 125.005 121.223 0.031 0.000 2.259 225 L HA 0.445 4.785 4.340 0.000 0.000 0.288 225 L C 0.043 176.987 176.870 0.123 0.000 1.051 225 L CA -0.039 54.706 54.840 -0.159 0.000 0.824 225 L CB 0.420 41.977 42.059 -0.837 0.000 1.206 225 L HN 0.730 nan 8.230 nan 0.000 0.429 226 N N 2.484 121.340 118.700 0.259 0.000 2.469 226 N HA 0.385 5.125 4.740 0.000 0.000 0.253 226 N C -0.498 175.242 175.510 0.383 0.000 0.970 226 N CA -0.720 52.499 53.050 0.280 0.000 0.940 226 N CB 1.909 40.499 38.487 0.173 0.000 1.128 226 N HN 0.208 nan 8.380 nan 0.000 0.503 227 V N 1.421 121.559 119.914 0.373 0.000 3.139 227 V HA 0.111 4.232 4.120 0.000 0.000 0.307 227 V C 1.074 177.246 176.094 0.131 0.000 1.095 227 V CA 0.693 63.161 62.300 0.281 0.000 1.160 227 V CB 1.229 33.199 31.823 0.245 0.000 1.003 227 V HN 0.923 nan 8.190 nan 0.000 0.489 228 A N 2.622 125.469 122.820 0.045 0.000 1.999 228 A HA 0.357 4.677 4.320 0.000 0.000 0.190 228 A C 0.568 178.148 177.584 -0.006 0.000 1.737 228 A CA -0.056 51.989 52.037 0.014 0.000 1.257 228 A CB 0.508 19.502 19.000 -0.011 0.000 1.401 228 A HN 0.666 nan 8.150 nan 0.000 0.430 229 K N 0.690 121.073 120.400 -0.029 0.000 2.507 229 K HA 0.628 4.948 4.320 0.000 0.000 0.252 229 K C -1.220 175.374 176.600 -0.010 0.000 0.943 229 K CA -0.360 55.913 56.287 -0.024 0.000 0.808 229 K CB 2.701 35.173 32.500 -0.045 0.000 1.142 229 K HN 0.084 nan 8.250 nan 0.000 0.426 230 V N 0.810 120.732 119.914 0.013 0.000 3.369 230 V HA 0.444 4.564 4.120 0.000 0.000 0.301 230 V C -0.197 175.915 176.094 0.030 0.000 1.184 230 V CA -0.507 61.809 62.300 0.027 0.000 1.013 230 V CB 1.683 33.539 31.823 0.054 0.000 1.230 230 V HN 0.911 nan 8.190 nan 0.000 0.464 231 D N -0.828 119.601 120.400 0.049 0.000 3.785 231 D HA 0.075 4.715 4.640 0.000 0.000 0.241 231 D C 1.116 177.480 176.300 0.106 0.000 1.488 231 D CA 0.535 54.570 54.000 0.058 0.000 0.912 231 D CB 0.186 41.010 40.800 0.040 0.000 1.418 231 D HN 0.646 nan 8.370 nan 0.000 0.749 232 G N 1.176 110.072 108.800 0.159 0.000 2.606 232 G HA2 -0.417 3.543 3.960 0.000 0.000 0.223 232 G HA3 -0.417 3.543 3.960 0.000 0.000 0.223 232 G C 1.688 176.737 174.900 0.248 0.000 1.106 232 G CA 2.132 47.401 45.100 0.281 0.000 0.745 232 G HN 0.608 nan 8.290 nan 0.000 0.597 233 R N 0.218 120.800 120.500 0.137 0.000 2.148 233 R HA -0.147 4.193 4.340 0.000 0.000 0.230 233 R C 2.856 179.235 176.300 0.132 0.000 1.120 233 R CA 2.878 59.041 56.100 0.106 0.000 0.902 233 R CB -2.100 28.241 30.300 0.068 0.000 0.839 233 R HN 0.751 nan 8.270 nan 0.000 0.431 234 T N -3.846 110.771 114.554 0.105 0.000 3.100 234 T HA 0.377 4.727 4.350 0.000 0.000 0.253 234 T C 1.494 176.229 174.700 0.060 0.000 1.118 234 T CA 0.978 63.130 62.100 0.088 0.000 1.058 234 T CB 0.080 68.984 68.868 0.060 0.000 0.953 234 T HN 1.858 nan 8.240 nan 0.000 0.515 235 G N 2.640 111.468 108.800 0.045 0.000 2.272 235 G HA2 -0.215 3.745 3.960 0.000 0.000 0.280 235 G HA3 -0.215 3.745 3.960 0.000 0.000 0.280 235 G C -0.368 174.317 174.900 -0.358 0.000 1.067 235 G CA 0.072 44.961 45.100 -0.352 0.000 0.902 235 G HN 0.933 nan 8.290 nan 0.000 0.500 236 E N -0.136 119.968 120.200 -0.160 0.000 2.235 236 E HA 0.613 4.963 4.350 0.000 0.000 0.252 236 E C 0.617 177.186 176.600 -0.052 0.000 0.886 236 E CA -1.323 55.008 56.400 -0.114 0.000 0.767 236 E CB 1.462 31.218 29.700 0.094 0.000 1.205 236 E HN 0.677 nan 8.360 nan 0.000 0.421 237 I N -0.173 120.319 120.570 -0.131 0.000 2.677 237 I HA 0.869 5.040 4.170 0.000 0.000 0.305 237 I C -0.304 175.744 176.117 -0.116 0.000 0.988 237 I CA -0.914 60.342 61.300 -0.073 0.000 1.260 237 I CB 1.607 39.591 38.000 -0.028 0.000 1.410 237 I HN 0.598 nan 8.210 nan 0.000 0.523 238 A N 2.440 125.141 122.820 -0.199 0.000 2.532 238 A HA 1.017 5.337 4.320 0.000 0.000 0.290 238 A C -0.237 176.960 177.584 -0.645 0.000 1.143 238 A CA -0.058 51.716 52.037 -0.439 0.000 0.728 238 A CB 1.426 20.318 19.000 -0.181 0.000 1.317 238 A HN 1.337 nan 8.150 nan 0.000 0.414 239 G N -1.137 107.147 108.800 -0.860 0.000 2.441 239 G HA2 0.657 4.617 3.960 0.000 0.000 0.225 239 G HA3 0.657 4.617 3.960 0.000 0.000 0.225 239 G C -0.554 174.298 174.900 -0.081 0.000 1.200 239 G CA 0.739 45.612 45.100 -0.379 0.000 0.947 239 G HN 2.032 nan 8.290 nan 0.000 0.484 240 T N -1.605 113.124 114.554 0.291 0.000 2.900 240 T HA 0.776 5.126 4.350 0.000 0.000 0.303 240 T C -0.838 174.078 174.700 0.360 0.000 1.142 240 T CA -0.409 61.836 62.100 0.241 0.000 1.007 240 T CB 1.976 70.861 68.868 0.028 0.000 1.156 240 T HN 1.743 nan 8.240 nan 0.000 0.490 241 F N -0.569 119.492 119.950 0.186 0.000 2.631 241 F HA 0.921 5.448 4.527 0.000 0.000 0.328 241 F C -0.590 175.228 175.800 0.030 0.000 1.067 241 F CA -1.186 56.861 58.000 0.078 0.000 0.969 241 F CB 1.887 40.900 39.000 0.021 0.000 1.332 241 F HN 0.876 nan 8.300 nan 0.000 0.490 242 E N 1.372 121.730 120.200 0.264 0.000 2.287 242 E HA 0.518 4.869 4.350 0.000 0.000 0.274 242 E C -1.844 174.929 176.600 0.289 0.000 0.896 242 E CA -0.591 55.893 56.400 0.141 0.000 0.788 242 E CB 1.871 31.577 29.700 0.010 0.000 1.244 242 E HN 0.967 nan 8.360 nan 0.000 0.408 243 S N 3.093 118.996 115.700 0.337 0.000 2.570 243 S HA 0.640 5.110 4.470 0.000 0.000 0.286 243 S C -0.762 174.012 174.600 0.290 0.000 1.099 243 S CA -0.868 57.541 58.200 0.348 0.000 0.913 243 S CB 1.917 65.365 63.200 0.412 0.000 1.085 243 S HN 0.487 nan 8.310 nan 0.000 0.480 244 E N 0.864 121.242 120.200 0.297 0.000 2.293 244 E HA 0.584 4.934 4.350 0.000 0.000 0.270 244 E C -0.958 175.803 176.600 0.269 0.000 0.879 244 E CA -0.790 55.753 56.400 0.239 0.000 0.756 244 E CB 2.199 31.986 29.700 0.145 0.000 1.208 244 E HN 0.797 nan 8.360 nan 0.000 0.428 245 Q N 1.605 121.566 119.800 0.269 0.000 2.782 245 Q HA 0.478 4.818 4.340 0.000 0.000 0.308 245 Q C -1.451 174.669 176.000 0.199 0.000 0.883 245 Q CA -0.903 55.030 55.803 0.216 0.000 0.755 245 Q CB 0.928 29.866 28.738 0.334 0.000 1.454 245 Q HN 0.390 nan 8.270 nan 0.000 0.452 246 L N 1.574 122.885 121.223 0.148 0.000 2.375 246 L HA 0.586 4.926 4.340 0.000 0.000 0.268 246 L C 0.391 177.341 176.870 0.134 0.000 1.058 246 L CA -0.624 54.292 54.840 0.127 0.000 0.803 246 L CB 1.742 43.846 42.059 0.075 0.000 1.212 246 L HN 0.938 nan 8.230 nan 0.000 0.451 247 S N -0.865 114.906 115.700 0.118 0.000 2.719 247 S HA 0.221 4.691 4.470 0.000 0.000 0.285 247 S C -0.508 174.102 174.600 0.017 0.000 1.137 247 S CA -0.896 57.347 58.200 0.072 0.000 1.012 247 S CB 1.326 64.568 63.200 0.070 0.000 1.134 247 S HN 0.607 nan 8.310 nan 0.000 0.544 248 D N 0.330 120.670 120.400 -0.100 0.000 2.458 248 D HA 0.105 4.745 4.640 0.000 0.000 0.243 248 D C 0.460 176.716 176.300 -0.074 0.000 1.146 248 D CA 0.049 53.956 54.000 -0.155 0.000 0.877 248 D CB 0.553 41.062 40.800 -0.485 0.000 1.176 248 D HN 0.585 nan 8.370 nan 0.000 0.461 249 D N 2.093 122.404 120.400 -0.149 0.000 2.369 249 D HA 0.041 4.682 4.640 0.000 0.000 0.211 249 D C -0.170 175.814 176.300 -0.528 0.000 1.077 249 D CA -0.316 53.504 54.000 -0.300 0.000 0.842 249 D CB -0.502 40.196 40.800 -0.169 0.000 0.947 249 D HN 0.571 nan 8.370 nan 0.000 0.509 250 D N 1.122 121.332 120.400 -0.316 0.000 3.278 250 D HA -0.250 4.390 4.640 0.000 0.000 0.233 250 D C 0.210 176.429 176.300 -0.135 0.000 1.149 250 D CA 0.305 54.186 54.000 -0.198 0.000 0.957 250 D CB -0.721 39.956 40.800 -0.205 0.000 0.913 250 D HN 0.022 nan 8.370 nan 0.000 0.409 251 M N 0.845 120.393 119.600 -0.087 0.000 2.375 251 M HA -0.202 4.278 4.480 0.000 0.000 0.197 251 M C 1.390 177.660 176.300 -0.051 0.000 0.414 251 M CA 1.834 57.110 55.300 -0.040 0.000 0.442 251 M CB -2.431 30.203 32.600 0.057 0.000 1.527 251 M HN 1.355 nan 8.290 nan 0.000 0.864 252 G N -1.208 107.525 108.800 -0.112 0.000 2.221 252 G HA2 -0.130 3.830 3.960 0.000 0.000 0.265 252 G HA3 -0.130 3.830 3.960 0.000 0.000 0.265 252 G C 0.874 175.724 174.900 -0.084 0.000 1.041 252 G CA 0.855 45.899 45.100 -0.094 0.000 0.807 252 G HN 1.215 nan 8.290 nan 0.000 0.502 253 A N -0.584 122.154 122.820 -0.137 0.000 2.030 253 A HA 0.545 4.865 4.320 0.000 0.000 0.215 253 A C 0.942 178.528 177.584 0.002 0.000 1.164 253 A CA 2.012 54.019 52.037 -0.050 0.000 0.697 253 A CB -0.012 18.986 19.000 -0.004 0.000 0.827 253 A HN 1.804 nan 8.150 nan 0.000 0.457 254 H N -2.958 116.118 119.070 0.009 0.000 2.966 254 H HA 0.686 5.242 4.556 0.000 0.000 0.330 254 H C -1.079 174.239 175.328 -0.017 0.000 1.292 254 H CA -1.216 54.831 56.048 -0.002 0.000 1.127 254 H CB 0.312 30.078 29.762 0.008 0.000 1.863 254 H HN -0.100 nan 8.280 nan 0.000 0.543 255 E N 1.795 122.114 120.200 0.199 0.000 2.383 255 E HA 0.187 4.537 4.350 0.000 0.000 0.264 255 E C -2.162 174.512 176.600 0.125 0.000 1.050 255 E CA -1.750 54.696 56.400 0.077 0.000 0.896 255 E CB 0.486 30.173 29.700 -0.022 0.000 0.982 255 E HN 0.529 nan 8.360 nan 0.000 0.424 256 P HA 0.247 nan 4.420 nan 0.000 0.286 256 P C -0.799 176.499 177.300 -0.004 0.000 1.261 256 P CA -0.367 62.775 63.100 0.070 0.000 0.821 256 P CB 0.745 32.468 31.700 0.038 0.000 1.013 257 H N -0.407 118.687 119.070 0.039 0.000 2.481 257 H HA 0.248 4.804 4.556 0.000 0.000 0.339 257 H C 0.381 175.733 175.328 0.040 0.000 1.131 257 H CA -0.075 55.982 56.048 0.016 0.000 1.301 257 H CB 0.661 30.422 29.762 -0.000 0.000 1.476 257 H HN 0.337 nan 8.280 nan 0.000 0.529 258 E N 1.618 121.896 120.200 0.130 0.000 2.313 258 E HA 0.319 4.669 4.350 0.000 0.000 0.276 258 E C -0.700 176.055 176.600 0.259 0.000 1.031 258 E CA -0.416 56.079 56.400 0.158 0.000 0.857 258 E CB 1.320 31.072 29.700 0.087 0.000 1.040 258 E HN 0.163 nan 8.360 nan 0.000 0.408 259 V N 3.007 123.121 119.914 0.332 0.000 2.823 259 V HA 0.389 4.509 4.120 0.000 0.000 0.312 259 V C -0.309 176.012 176.094 0.379 0.000 1.072 259 V CA -0.905 61.617 62.300 0.370 0.000 0.937 259 V CB 2.055 34.056 31.823 0.295 0.000 1.013 259 V HN 0.560 nan 8.190 nan 0.000 0.430 260 K N 3.390 123.975 120.400 0.308 0.000 2.316 260 K HA 0.791 5.112 4.320 0.000 0.000 0.251 260 K C -1.760 174.879 176.600 0.065 0.000 0.934 260 K CA -0.647 55.678 56.287 0.064 0.000 0.802 260 K CB 1.868 34.164 32.500 -0.339 0.000 1.171 260 K HN 0.680 nan 8.250 nan 0.000 0.426 261 I N 3.805 124.395 120.570 0.033 0.000 2.478 261 I HA 0.224 4.394 4.170 0.000 0.000 0.287 261 I C -0.863 175.141 176.117 -0.188 0.000 1.042 261 I CA -0.772 60.456 61.300 -0.121 0.000 1.067 261 I CB 2.166 40.119 38.000 -0.078 0.000 1.233 261 I HN 0.541 nan 8.210 nan 0.000 0.431 262 Q N 4.471 124.019 119.800 -0.421 0.000 2.337 262 Q HA 0.826 5.166 4.340 0.000 0.000 0.266 262 Q C -0.095 175.415 176.000 -0.816 0.000 1.023 262 Q CA -0.799 54.650 55.803 -0.590 0.000 0.829 262 Q CB 3.217 31.735 28.738 -0.368 0.000 1.306 262 Q HN 0.881 nan 8.270 nan 0.000 0.449 263 G N 0.251 108.285 108.800 -1.277 0.000 2.588 263 G HA2 0.589 4.550 3.960 0.000 0.000 0.281 263 G HA3 0.589 4.550 3.960 0.000 0.000 0.281 263 G C -1.354 173.201 174.900 -0.574 0.000 1.223 263 G CA -0.050 44.548 45.100 -0.837 0.000 0.871 263 G HN 0.664 nan 8.290 nan 0.000 0.492 264 V N -1.726 118.156 119.914 -0.053 0.000 3.102 264 V HA 0.967 5.087 4.120 0.000 0.000 0.312 264 V C -0.698 175.687 176.094 0.485 0.000 1.135 264 V CA -0.975 61.422 62.300 0.161 0.000 1.022 264 V CB 1.428 33.265 31.823 0.025 0.000 1.056 264 V HN 1.633 nan 8.190 nan 0.000 0.436 265 F N 0.903 120.994 119.950 0.234 0.000 2.650 265 F HA 0.928 5.455 4.527 0.000 0.000 0.320 265 F C -1.542 174.353 175.800 0.160 0.000 1.091 265 F CA -1.452 56.658 58.000 0.183 0.000 0.962 265 F CB 1.911 40.986 39.000 0.125 0.000 1.363 265 F HN 0.821 nan 8.300 nan 0.000 0.482 266 Y N 1.436 121.722 120.300 -0.024 0.000 2.401 266 Y HA 0.783 5.333 4.550 0.000 0.000 0.330 266 Y C -1.751 174.146 175.900 -0.006 0.000 1.071 266 Y CA -1.315 56.683 58.100 -0.170 0.000 1.049 266 Y CB 1.510 39.898 38.460 -0.118 0.000 1.239 266 Y HN 1.129 nan 8.280 nan 0.000 0.437 267 A N 3.308 125.735 122.820 -0.656 0.000 2.401 267 A HA 0.792 5.112 4.320 0.000 0.000 0.310 267 A C -1.213 175.877 177.584 -0.823 0.000 1.075 267 A CA -0.804 50.851 52.037 -0.635 0.000 0.746 267 A CB 1.303 20.105 19.000 -0.329 0.000 1.277 267 A HN 0.659 nan 8.150 nan 0.000 0.425 268 S N 1.870 117.196 115.700 -0.623 0.000 2.532 268 S HA 0.441 4.911 4.470 0.000 0.000 0.318 268 S C -0.279 174.142 174.600 -0.298 0.000 1.083 268 S CA -0.210 57.736 58.200 -0.423 0.000 1.131 268 S CB -0.079 62.954 63.200 -0.279 0.000 0.973 268 S HN 0.525 nan 8.310 nan 0.000 0.468 269 I N 3.873 124.246 120.570 -0.328 0.000 2.428 269 I HA 0.379 4.549 4.170 0.000 0.000 0.289 269 I C 0.393 176.411 176.117 -0.166 0.000 1.019 269 I CA -0.240 60.886 61.300 -0.289 0.000 1.351 269 I CB 1.018 38.720 38.000 -0.497 0.000 1.412 269 I HN 0.627 nan 8.210 nan 0.000 0.513 270 E N 7.230 127.448 120.200 0.029 0.000 2.366 270 E HA 0.381 4.731 4.350 0.000 0.000 0.278 270 E C -2.659 174.124 176.600 0.306 0.000 0.923 270 E CA -1.667 54.827 56.400 0.157 0.000 0.761 270 E CB 2.516 32.264 29.700 0.079 0.000 1.231 270 E HN 0.157 nan 8.360 nan 0.000 0.443 271 P HA -0.260 nan 4.420 nan 0.000 0.210 271 P C 0.709 178.030 177.300 0.034 0.000 1.185 271 P CA 2.227 65.411 63.100 0.141 0.000 0.924 271 P CB -0.323 31.408 31.700 0.052 0.000 0.786 272 A N 0.000 122.843 122.820 0.038 0.000 2.254 272 A HA 0.000 4.320 4.320 0.000 0.000 0.244 272 A CA 0.000 52.050 52.037 0.022 0.000 0.836 272 A CB 0.000 19.027 19.000 0.045 0.000 0.831 272 A HN 0.000 nan 8.150 nan 0.000 0.486