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 1fh5_1_H DATA FIRST_RESID 4 DATA SEQUENCE SGGGLVKPAG SLKLScAASG FTFSSYYMYW VRQTPDKRLE WVATISDGGS DATA SEQUENCE YTYYPDSVKG RFTISRDNAK NNLYLQMSSL KSEDTAMYYc ARDXXXXXXX DATA SEQUENCE XXAMDYWGQG TLVTVSAAKT TPPSVYPLAX XXXXVTLGcL VKGYFPEPVT DATA SEQUENCE VTWNSGSLSS GVHTFPAVLQ SDLYTLSSSV TVTSSTWPSE TVTcNVAHPA DATA SEQUENCE SSTKVDKKIV PR 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.590 174.600 -0.016 0.000 1.055 4 S CA 0.000 58.207 58.200 0.011 0.000 1.107 4 S CB 0.000 63.209 63.200 0.016 0.000 0.593 5 G N -0.616 108.158 108.800 -0.043 0.000 2.157 5 G HA2 0.139 4.045 3.960 -0.089 0.000 0.239 5 G HA3 0.139 4.045 3.960 -0.089 0.000 0.239 5 G C 0.830 175.656 174.900 -0.124 0.000 0.982 5 G CA 0.363 45.414 45.100 -0.082 0.000 0.650 5 G HN 1.631 nan 8.290 nan 0.000 0.527 6 G N -0.711 108.024 108.800 -0.107 0.000 2.489 6 G HA2 0.821 4.728 3.960 -0.089 0.000 0.271 6 G HA3 0.821 4.728 3.960 -0.089 0.000 0.271 6 G C 0.844 175.688 174.900 -0.092 0.000 1.427 6 G CA 1.048 46.076 45.100 -0.119 0.000 1.057 6 G HN 1.981 nan 8.290 nan 0.000 0.532 7 G N -2.371 106.384 108.800 -0.076 0.000 2.331 7 G HA2 0.373 4.279 3.960 -0.089 0.000 0.402 7 G HA3 0.373 4.279 3.960 -0.089 0.000 0.402 7 G C -1.455 173.422 174.900 -0.038 0.000 1.275 7 G CA -0.233 44.833 45.100 -0.057 0.000 1.003 7 G HN 1.314 nan 8.290 nan 0.000 0.500 8 L N 0.285 121.495 121.223 -0.021 0.000 2.305 8 L HA 0.811 5.097 4.340 -0.089 0.000 0.281 8 L C 0.123 177.007 176.870 0.024 0.000 1.085 8 L CA -0.728 54.123 54.840 0.019 0.000 0.813 8 L CB 1.153 43.232 42.059 0.033 0.000 1.157 8 L HN 0.880 nan 8.230 nan 0.000 0.436 9 V N 4.724 124.663 119.914 0.040 0.000 2.888 9 V HA 0.504 4.571 4.120 -0.089 0.000 0.309 9 V C -0.591 175.532 176.094 0.048 0.000 1.114 9 V CA -1.193 61.122 62.300 0.024 0.000 0.940 9 V CB 2.042 33.858 31.823 -0.012 0.000 1.021 9 V HN 0.759 nan 8.190 nan 0.000 0.426 10 K N 2.095 122.517 120.400 0.035 0.000 2.185 10 K HA 0.505 4.771 4.320 -0.089 0.000 0.271 10 K C -2.969 173.646 176.600 0.024 0.000 1.013 10 K CA -2.126 54.182 56.287 0.035 0.000 0.943 10 K CB 0.488 33.001 32.500 0.023 0.000 0.998 10 K HN 0.277 nan 8.250 nan 0.000 0.468 11 P HA -0.075 nan 4.420 nan 0.000 0.260 11 P C -0.027 177.281 177.300 0.013 0.000 1.172 11 P CA 1.332 64.446 63.100 0.023 0.000 0.760 11 P CB 0.284 31.994 31.700 0.018 0.000 0.773 12 A N 2.363 125.192 122.820 0.015 0.000 3.563 12 A HA -0.071 4.195 4.320 -0.089 0.000 0.236 12 A C 1.157 178.741 177.584 -0.001 0.000 1.113 12 A CA 0.578 52.620 52.037 0.008 0.000 1.576 12 A CB -2.430 16.572 19.000 0.002 0.000 0.969 12 A HN 0.738 nan 8.150 nan 0.000 0.844 13 G N 0.056 108.854 108.800 -0.004 0.000 2.712 13 G HA2 0.550 4.456 3.960 -0.089 0.000 0.258 13 G HA3 0.550 4.456 3.960 -0.089 0.000 0.258 13 G C 0.346 175.224 174.900 -0.037 0.000 1.241 13 G CA 0.990 46.078 45.100 -0.020 0.000 0.923 13 G HN 2.053 nan 8.290 nan 0.000 0.548 14 S N -1.645 114.018 115.700 -0.061 0.000 2.634 14 S HA 0.813 5.229 4.470 -0.089 0.000 0.296 14 S C -1.200 173.322 174.600 -0.129 0.000 1.104 14 S CA -0.816 57.327 58.200 -0.094 0.000 0.920 14 S CB 2.228 65.377 63.200 -0.085 0.000 1.111 14 S HN 0.965 nan 8.310 nan 0.000 0.493 15 L N 0.387 121.497 121.223 -0.188 0.000 2.672 15 L HA 0.625 4.911 4.340 -0.089 0.000 0.256 15 L C -1.633 175.075 176.870 -0.270 0.000 0.946 15 L CA -0.344 54.367 54.840 -0.216 0.000 0.889 15 L CB 2.185 44.096 42.059 -0.248 0.000 1.441 15 L HN 1.041 nan 8.230 nan 0.000 0.418 16 K N 3.515 123.776 120.400 -0.231 0.000 2.463 16 K HA 0.751 5.018 4.320 -0.089 0.000 0.255 16 K C -1.642 174.840 176.600 -0.195 0.000 0.942 16 K CA -0.490 55.663 56.287 -0.222 0.000 0.814 16 K CB 1.137 33.533 32.500 -0.174 0.000 1.122 16 K HN 0.636 nan 8.250 nan 0.000 0.425 17 L N 2.030 123.093 121.223 -0.267 0.000 2.375 17 L HA 0.501 4.788 4.340 -0.089 0.000 0.268 17 L C 0.003 176.891 176.870 0.030 0.000 1.058 17 L CA -0.663 54.039 54.840 -0.230 0.000 0.803 17 L CB 1.941 43.678 42.059 -0.537 0.000 1.212 17 L HN 0.637 nan 8.230 nan 0.000 0.451 18 S N -0.516 115.273 115.700 0.149 0.000 2.709 18 S HA 0.609 5.025 4.470 -0.089 0.000 0.302 18 S C -1.391 173.394 174.600 0.309 0.000 1.127 18 S CA -0.568 57.801 58.200 0.282 0.000 0.905 18 S CB 2.149 65.504 63.200 0.259 0.000 1.151 18 S HN 0.682 nan 8.310 nan 0.000 0.510 19 c N 2.192 120.893 118.600 0.168 0.000 2.887 19 c HA 0.704 5.221 4.570 -0.089 0.000 0.379 19 c C -0.511 173.592 174.090 0.022 0.000 1.064 19 c CA -0.444 55.924 56.329 0.066 0.000 1.282 19 c CB -0.820 41.665 42.510 -0.041 0.000 1.749 19 c HN 0.963 nan 8.230 nan 0.000 0.489 20 A N 4.509 127.355 122.820 0.044 0.000 2.269 20 A HA 0.774 5.041 4.320 -0.089 0.000 0.302 20 A C 0.362 178.096 177.584 0.249 0.000 1.266 20 A CA 0.338 52.403 52.037 0.048 0.000 0.894 20 A CB 0.434 19.447 19.000 0.022 0.000 1.147 20 A HN 1.765 nan 8.150 nan 0.000 0.537 21 A N 2.299 125.187 122.820 0.114 0.000 2.312 21 A HA 0.850 5.116 4.320 -0.089 0.000 0.328 21 A C 0.192 177.559 177.584 -0.361 0.000 1.158 21 A CA -0.194 51.821 52.037 -0.038 0.000 0.821 21 A CB 1.074 19.921 19.000 -0.254 0.000 1.170 21 A HN 1.571 nan 8.150 nan 0.000 0.490 22 S N -0.437 114.928 115.700 -0.559 0.000 2.543 22 S HA 0.573 4.989 4.470 -0.089 0.000 0.274 22 S C 0.176 174.452 174.600 -0.540 0.000 1.149 22 S CA 0.689 58.613 58.200 -0.460 0.000 0.866 22 S CB 0.990 64.075 63.200 -0.193 0.000 1.111 22 S HN 2.665 nan 8.310 nan 0.000 0.457 23 G N 1.647 110.208 108.800 -0.398 0.000 2.176 23 G HA2 -0.074 3.833 3.960 -0.089 0.000 0.232 23 G HA3 -0.074 3.833 3.960 -0.089 0.000 0.232 23 G C -0.183 174.657 174.900 -0.100 0.000 0.986 23 G CA 0.604 45.585 45.100 -0.197 0.000 0.643 23 G HN 1.806 nan 8.290 nan 0.000 0.522 24 F N -2.543 117.295 119.950 -0.186 0.000 3.122 24 F HA 0.697 5.170 4.527 -0.090 0.000 0.325 24 F C -0.253 175.442 175.800 -0.175 0.000 1.162 24 F CA -0.867 57.003 58.000 -0.217 0.000 0.876 24 F CB 0.362 39.105 39.000 -0.429 0.000 1.429 24 F HN 0.039 nan 8.300 nan 0.000 0.484 25 T N 2.334 117.032 114.554 0.239 0.000 3.162 25 T HA 0.146 4.442 4.350 -0.089 0.000 0.316 25 T C 0.642 175.487 174.700 0.242 0.000 1.182 25 T CA -0.159 62.051 62.100 0.183 0.000 1.015 25 T CB -0.494 68.486 68.868 0.186 0.000 1.089 25 T HN 0.591 nan 8.240 nan 0.000 0.646 26 F N 3.199 123.167 119.950 0.030 0.000 2.167 26 F HA -0.304 4.169 4.527 -0.090 0.000 0.301 26 F C 2.303 178.164 175.800 0.102 0.000 1.066 26 F CA 2.141 60.172 58.000 0.053 0.000 1.285 26 F CB -0.206 38.741 39.000 -0.087 0.000 1.032 26 F HN 0.561 nan 8.300 nan 0.000 0.495 27 S N -2.443 113.297 115.700 0.067 0.000 2.496 27 S HA -0.015 4.402 4.470 -0.089 0.000 0.224 27 S C 1.847 176.471 174.600 0.040 0.000 0.996 27 S CA 0.715 58.922 58.200 0.012 0.000 0.927 27 S CB -0.278 62.976 63.200 0.089 0.000 0.774 27 S HN 0.266 nan 8.310 nan 0.000 0.524 28 S N 0.276 116.069 115.700 0.155 0.000 2.527 28 S HA 0.304 4.720 4.470 -0.089 0.000 0.222 28 S C -0.255 174.420 174.600 0.124 0.000 0.985 28 S CA -0.136 58.155 58.200 0.151 0.000 0.921 28 S CB -0.168 63.136 63.200 0.172 0.000 0.772 28 S HN 0.641 nan 8.310 nan 0.000 0.529 29 Y N -0.570 119.649 120.300 -0.136 0.000 2.487 29 Y HA 0.456 4.953 4.550 -0.089 0.000 0.337 29 Y C -0.387 175.429 175.900 -0.140 0.000 1.076 29 Y CA -1.465 56.545 58.100 -0.150 0.000 1.115 29 Y CB 0.782 39.068 38.460 -0.289 0.000 1.235 29 Y HN -0.037 nan 8.280 nan 0.000 0.468 30 Y N 2.406 122.627 120.300 -0.132 0.000 2.304 30 Y HA 0.241 4.738 4.550 -0.090 0.000 0.328 30 Y C -0.012 175.657 175.900 -0.384 0.000 1.123 30 Y CA -0.618 57.339 58.100 -0.239 0.000 1.218 30 Y CB 0.692 39.002 38.460 -0.249 0.000 1.207 30 Y HN 0.352 nan 8.280 nan 0.000 0.495 31 M N 3.979 123.365 119.600 -0.356 0.000 2.598 31 M HA 0.388 4.814 4.480 -0.089 0.000 0.317 31 M C -1.255 174.738 176.300 -0.511 0.000 1.201 31 M CA -0.920 54.173 55.300 -0.344 0.000 0.971 31 M CB 1.410 33.892 32.600 -0.197 0.000 1.657 31 M HN 0.578 nan 8.290 nan 0.000 0.470 32 Y N -1.224 119.059 120.300 -0.029 0.000 2.545 32 Y HA 0.442 4.938 4.550 -0.089 0.000 0.348 32 Y C -1.202 174.586 175.900 -0.188 0.000 1.002 32 Y CA -0.704 57.417 58.100 0.035 0.000 1.039 32 Y CB 1.932 40.462 38.460 0.116 0.000 1.271 32 Y HN 0.632 nan 8.280 nan 0.000 0.467 33 W N 2.414 123.921 121.300 0.345 0.000 2.362 33 W HA 0.707 5.313 4.660 -0.090 0.000 0.316 33 W C -1.478 175.164 176.519 0.205 0.000 1.024 33 W CA -0.715 56.771 57.345 0.235 0.000 1.270 33 W CB 1.696 31.291 29.460 0.225 0.000 1.273 33 W HN 0.090 nan 8.180 nan 0.000 0.424 34 V N 4.961 125.126 119.914 0.418 0.000 2.540 34 V HA 0.561 4.627 4.120 -0.089 0.000 0.302 34 V C 0.000 176.231 176.094 0.229 0.000 1.035 34 V CA -1.193 61.282 62.300 0.291 0.000 0.873 34 V CB 1.652 33.607 31.823 0.221 0.000 0.992 34 V HN 0.573 nan 8.190 nan 0.000 0.428 35 R N 3.418 123.937 120.500 0.030 0.000 2.828 35 R HA 0.806 5.092 4.340 -0.089 0.000 0.264 35 R C -0.898 175.407 176.300 0.010 0.000 1.022 35 R CA -0.927 55.043 56.100 -0.216 0.000 1.021 35 R CB 2.099 31.896 30.300 -0.838 0.000 1.163 35 R HN 0.631 nan 8.270 nan 0.000 0.494 36 Q N 1.579 121.383 119.800 0.006 0.000 2.290 36 Q HA 0.206 4.492 4.340 -0.089 0.000 0.269 36 Q C -1.040 174.985 176.000 0.042 0.000 1.016 36 Q CA -0.646 55.218 55.803 0.102 0.000 0.754 36 Q CB 2.135 31.027 28.738 0.256 0.000 1.247 36 Q HN 0.847 nan 8.270 nan 0.000 0.451 37 T N 0.853 115.434 114.554 0.045 0.000 2.868 37 T HA 0.306 4.602 4.350 -0.089 0.000 0.292 37 T C -1.601 173.138 174.700 0.066 0.000 1.028 37 T CA -1.283 60.849 62.100 0.052 0.000 1.059 37 T CB 0.676 69.575 68.868 0.053 0.000 0.991 37 T HN 0.446 nan 8.240 nan 0.000 0.531 38 P HA -0.088 nan 4.420 nan 0.000 0.218 38 P C 0.580 177.922 177.300 0.071 0.000 1.146 38 P CA 1.128 64.274 63.100 0.076 0.000 0.813 38 P CB -0.056 31.698 31.700 0.091 0.000 0.778 39 D N 0.114 120.554 120.400 0.067 0.000 2.352 39 D HA 0.029 4.616 4.640 -0.089 0.000 0.236 39 D C 0.489 176.823 176.300 0.056 0.000 1.148 39 D CA -0.101 53.935 54.000 0.060 0.000 0.844 39 D CB -0.180 40.654 40.800 0.056 0.000 0.933 39 D HN 0.207 nan 8.370 nan 0.000 0.507 40 K N -0.512 119.925 120.400 0.061 0.000 3.407 40 K HA -0.200 4.067 4.320 -0.089 0.000 0.312 40 K C 0.161 176.797 176.600 0.061 0.000 1.302 40 K CA 0.536 56.860 56.287 0.062 0.000 0.931 40 K CB -0.942 31.588 32.500 0.051 0.000 1.257 40 K HN 0.065 nan 8.250 nan 0.000 0.454 41 R N 1.091 121.626 120.500 0.059 0.000 2.438 41 R HA 0.381 4.667 4.340 -0.089 0.000 0.287 41 R C 0.045 176.388 176.300 0.072 0.000 1.077 41 R CA -0.118 56.017 56.100 0.058 0.000 1.034 41 R CB 0.490 30.821 30.300 0.052 0.000 0.993 41 R HN 0.124 nan 8.270 nan 0.000 0.459 42 L N 2.919 124.190 121.223 0.080 0.000 2.295 42 L HA 0.418 4.704 4.340 -0.089 0.000 0.285 42 L C -0.005 176.931 176.870 0.111 0.000 1.035 42 L CA -0.177 54.728 54.840 0.108 0.000 0.806 42 L CB 1.383 43.512 42.059 0.117 0.000 1.214 42 L HN 0.527 nan 8.230 nan 0.000 0.426 43 E N 1.802 122.073 120.200 0.119 0.000 2.293 43 E HA 0.182 4.478 4.350 -0.089 0.000 0.270 43 E C -1.679 175.045 176.600 0.207 0.000 0.879 43 E CA -0.791 55.694 56.400 0.141 0.000 0.756 43 E CB 2.386 32.137 29.700 0.084 0.000 1.208 43 E HN 0.416 nan 8.360 nan 0.000 0.428 44 W N 4.149 125.494 121.300 0.075 0.000 2.311 44 W HA 0.265 4.871 4.660 -0.090 0.000 0.310 44 W C -0.383 176.239 176.519 0.172 0.000 1.274 44 W CA -0.183 57.226 57.345 0.108 0.000 1.215 44 W CB 0.645 30.145 29.460 0.067 0.000 1.227 44 W HN 0.342 nan 8.180 nan 0.000 0.523 45 V N 5.144 124.908 119.914 -0.250 0.000 2.521 45 V HA 0.432 4.499 4.120 -0.089 0.000 0.239 45 V C 0.873 176.675 176.094 -0.487 0.000 1.053 45 V CA 1.165 63.342 62.300 -0.206 0.000 1.073 45 V CB -0.786 31.180 31.823 0.238 0.000 0.746 45 V HN 0.726 nan 8.190 nan 0.000 0.476 46 A N -1.167 121.416 122.820 -0.395 0.000 2.608 46 A HA 0.691 4.957 4.320 -0.089 0.000 0.292 46 A C -0.738 177.048 177.584 0.336 0.000 1.066 46 A CA -0.293 51.604 52.037 -0.233 0.000 0.676 46 A CB 1.446 20.492 19.000 0.077 0.000 1.277 46 A HN 0.080 nan 8.150 nan 0.000 0.413 47 T N 0.601 115.410 114.554 0.424 0.000 2.907 47 T HA 0.699 4.995 4.350 -0.089 0.000 0.292 47 T C -1.193 173.622 174.700 0.191 0.000 1.043 47 T CA -0.207 62.209 62.100 0.527 0.000 1.003 47 T CB 1.437 70.795 68.868 0.817 0.000 1.084 47 T HN 0.950 nan 8.240 nan 0.000 0.483 48 I N 2.433 123.002 120.570 -0.002 0.000 2.569 48 I HA 0.467 4.583 4.170 -0.089 0.000 0.290 48 I C 0.272 176.048 176.117 -0.568 0.000 1.088 48 I CA -0.283 60.923 61.300 -0.156 0.000 1.047 48 I CB 1.910 39.861 38.000 -0.081 0.000 1.237 48 I HN 0.774 nan 8.210 nan 0.000 0.421 49 S N 4.789 120.071 115.700 -0.697 0.000 2.596 49 S HA 0.092 4.508 4.470 -0.089 0.000 0.260 49 S C 1.094 175.188 174.600 -0.843 0.000 1.336 49 S CA 0.311 57.649 58.200 -1.436 0.000 0.993 49 S CB 0.510 63.476 63.200 -0.390 0.000 0.923 49 S HN 0.740 nan 8.310 nan 0.000 0.567 50 D N 1.049 121.124 120.400 -0.541 0.000 2.133 50 D HA -0.122 4.464 4.640 -0.089 0.000 0.195 50 D C 1.692 177.914 176.300 -0.130 0.000 0.997 50 D CA 1.756 55.672 54.000 -0.140 0.000 0.840 50 D CB -1.157 39.703 40.800 0.100 0.000 0.947 50 D HN 0.701 nan 8.370 nan 0.000 0.452 51 G N -1.146 107.593 108.800 -0.100 0.000 2.744 51 G HA2 0.327 4.233 3.960 -0.089 0.000 0.211 51 G HA3 0.327 4.233 3.960 -0.089 0.000 0.211 51 G C 1.240 176.089 174.900 -0.086 0.000 1.146 51 G CA 0.406 45.465 45.100 -0.069 0.000 0.787 51 G HN 0.771 nan 8.290 nan 0.000 0.534 52 G N -0.196 108.519 108.800 -0.141 0.000 2.134 52 G HA2 -0.231 3.675 3.960 -0.089 0.000 0.209 52 G HA3 -0.231 3.675 3.960 -0.089 0.000 0.209 52 G C 1.109 175.931 174.900 -0.131 0.000 0.993 52 G CA 0.695 45.730 45.100 -0.109 0.000 0.669 52 G HN 0.558 nan 8.290 nan 0.000 0.519 53 S N -1.105 114.458 115.700 -0.228 0.000 2.458 53 S HA 0.301 4.718 4.470 -0.089 0.000 0.223 53 S C 0.626 174.997 174.600 -0.381 0.000 1.019 53 S CA 0.529 58.517 58.200 -0.355 0.000 0.937 53 S CB 0.179 63.041 63.200 -0.564 0.000 0.788 53 S HN 0.558 nan 8.310 nan 0.000 0.511 54 Y N 2.163 122.407 120.300 -0.093 0.000 2.393 54 Y HA 0.546 5.043 4.550 -0.090 0.000 0.341 54 Y C 0.435 176.142 175.900 -0.321 0.000 0.988 54 Y CA -1.051 56.939 58.100 -0.182 0.000 1.078 54 Y CB 1.592 40.034 38.460 -0.030 0.000 1.203 54 Y HN -0.043 nan 8.280 nan 0.000 0.453 55 T N -1.032 113.309 114.554 -0.355 0.000 2.907 55 T HA 0.734 5.030 4.350 -0.089 0.000 0.292 55 T C -1.437 172.805 174.700 -0.764 0.000 1.043 55 T CA -1.056 60.811 62.100 -0.389 0.000 1.003 55 T CB 1.582 70.365 68.868 -0.142 0.000 1.084 55 T HN 0.486 nan 8.240 nan 0.000 0.483 56 Y N -0.248 119.947 120.300 -0.175 0.000 2.479 56 Y HA 0.615 5.111 4.550 -0.090 0.000 0.338 56 Y C -1.276 174.487 175.900 -0.229 0.000 1.055 56 Y CA -1.135 57.007 58.100 0.070 0.000 1.023 56 Y CB 2.072 40.773 38.460 0.402 0.000 1.287 56 Y HN 0.744 nan 8.280 nan 0.000 0.447 57 Y N 1.837 122.342 120.300 0.340 0.000 2.562 57 Y HA 0.594 5.091 4.550 -0.090 0.000 0.345 57 Y C -2.555 173.315 175.900 -0.050 0.000 1.045 57 Y CA -2.568 55.439 58.100 -0.155 0.000 1.028 57 Y CB 1.813 40.233 38.460 -0.067 0.000 1.297 57 Y HN 0.323 nan 8.280 nan 0.000 0.463 58 P HA 0.142 nan 4.420 nan 0.000 0.276 58 P C -0.033 177.324 177.300 0.094 0.000 1.261 58 P CA -0.162 63.039 63.100 0.169 0.000 0.800 58 P CB 1.129 32.889 31.700 0.100 0.000 1.066 59 D N -0.582 119.875 120.400 0.096 0.000 2.149 59 D HA -0.149 4.437 4.640 -0.089 0.000 0.198 59 D C 1.942 178.221 176.300 -0.036 0.000 0.990 59 D CA 1.380 55.402 54.000 0.037 0.000 0.839 59 D CB -0.617 40.208 40.800 0.043 0.000 0.948 59 D HN 0.314 nan 8.370 nan 0.000 0.460 60 S N 0.221 115.895 115.700 -0.043 0.000 2.408 60 S HA -0.231 4.186 4.470 -0.089 0.000 0.241 60 S C 1.854 176.314 174.600 -0.233 0.000 1.080 60 S CA 2.443 60.578 58.200 -0.108 0.000 1.109 60 S CB -0.082 63.060 63.200 -0.096 0.000 0.966 60 S HN 0.242 nan 8.310 nan 0.000 0.449 61 V N -2.161 117.571 119.914 -0.304 0.000 3.477 61 V HA 0.520 4.587 4.120 -0.089 0.000 0.297 61 V C 0.394 176.273 176.094 -0.358 0.000 1.433 61 V CA -0.327 61.651 62.300 -0.536 0.000 1.052 61 V CB -0.367 30.882 31.823 -0.956 0.000 0.895 61 V HN 0.193 nan 8.190 nan 0.000 0.438 62 K N 2.182 122.453 120.400 -0.216 0.000 2.504 62 K HA 0.353 4.620 4.320 -0.089 0.000 0.278 62 K C 1.421 177.907 176.600 -0.189 0.000 1.025 62 K CA 1.624 57.800 56.287 -0.185 0.000 1.093 62 K CB -0.156 32.317 32.500 -0.044 0.000 0.873 62 K HN 0.981 nan 8.250 nan 0.000 0.483 63 G N 3.497 112.154 108.800 -0.237 0.000 2.184 63 G HA2 -0.351 3.556 3.960 -0.089 0.000 0.264 63 G HA3 -0.351 3.556 3.960 -0.089 0.000 0.264 63 G C 0.866 175.699 174.900 -0.111 0.000 0.975 63 G CA 0.801 45.813 45.100 -0.147 0.000 0.642 63 G HN 0.671 nan 8.290 nan 0.000 0.536 64 R N -1.638 118.797 120.500 -0.108 0.000 2.243 64 R HA 0.385 4.671 4.340 -0.089 0.000 0.193 64 R C 0.339 176.780 176.300 0.236 0.000 0.933 64 R CA 0.037 56.166 56.100 0.049 0.000 1.105 64 R CB 0.302 30.638 30.300 0.060 0.000 1.169 64 R HN 0.224 nan 8.270 nan 0.000 0.599 65 F N 1.223 121.028 119.950 -0.242 0.000 2.379 65 F HA 0.393 4.866 4.527 -0.090 0.000 0.332 65 F C 0.159 175.806 175.800 -0.254 0.000 1.096 65 F CA -0.812 57.070 58.000 -0.197 0.000 1.105 65 F CB 1.802 40.736 39.000 -0.112 0.000 1.189 65 F HN -0.251 nan 8.300 nan 0.000 0.515 66 T N 4.447 119.036 114.554 0.058 0.000 3.066 66 T HA 0.363 4.660 4.350 -0.089 0.000 0.318 66 T C -0.321 174.530 174.700 0.253 0.000 0.979 66 T CA -0.384 61.811 62.100 0.158 0.000 1.025 66 T CB 0.897 69.802 68.868 0.062 0.000 1.002 66 T HN 0.465 nan 8.240 nan 0.000 0.453 67 I N 3.827 124.670 120.570 0.456 0.000 2.519 67 I HA 0.593 4.709 4.170 -0.089 0.000 0.287 67 I C 0.156 176.451 176.117 0.296 0.000 1.047 67 I CA 0.439 61.965 61.300 0.377 0.000 1.381 67 I CB 0.566 38.794 38.000 0.380 0.000 1.417 67 I HN 0.812 nan 8.210 nan 0.000 0.540 68 S N 6.620 122.513 115.700 0.322 0.000 2.611 68 S HA 0.780 5.196 4.470 -0.089 0.000 0.268 68 S C -0.952 173.824 174.600 0.293 0.000 1.156 68 S CA -1.082 57.282 58.200 0.274 0.000 0.817 68 S CB 2.136 65.504 63.200 0.280 0.000 1.122 68 S HN 0.920 nan 8.310 nan 0.000 0.466 69 R N -0.292 120.359 120.500 0.252 0.000 2.752 69 R HA 0.760 5.047 4.340 -0.089 0.000 0.271 69 R C -2.281 174.161 176.300 0.238 0.000 1.026 69 R CA -0.806 55.437 56.100 0.237 0.000 0.901 69 R CB 1.059 31.541 30.300 0.304 0.000 1.243 69 R HN 0.537 nan 8.270 nan 0.000 0.463 70 D N 0.360 120.882 120.400 0.203 0.000 2.375 70 D HA 0.228 4.814 4.640 -0.089 0.000 0.259 70 D C -0.403 175.990 176.300 0.155 0.000 1.235 70 D CA -0.453 53.640 54.000 0.155 0.000 0.924 70 D CB 1.058 41.934 40.800 0.127 0.000 1.143 70 D HN 0.557 nan 8.370 nan 0.000 0.529 71 N N 1.675 120.523 118.700 0.247 0.000 2.348 71 N HA -0.134 4.552 4.740 -0.089 0.000 0.185 71 N C 1.440 177.042 175.510 0.153 0.000 1.019 71 N CA 0.867 54.102 53.050 0.307 0.000 0.880 71 N CB 0.289 38.895 38.487 0.199 0.000 0.965 71 N HN 0.516 nan 8.380 nan 0.000 0.437 72 A N 0.753 123.618 122.820 0.076 0.000 1.843 72 A HA -0.027 4.239 4.320 -0.089 0.000 0.213 72 A C 2.055 179.627 177.584 -0.021 0.000 1.202 72 A CA 1.010 53.065 52.037 0.030 0.000 0.607 72 A CB -0.251 18.768 19.000 0.031 0.000 0.847 72 A HN 0.138 nan 8.150 nan 0.000 0.445 73 K N -0.761 119.613 120.400 -0.043 0.000 2.444 73 K HA -0.004 4.262 4.320 -0.089 0.000 0.193 73 K C -0.649 175.818 176.600 -0.222 0.000 1.024 73 K CA 0.279 56.515 56.287 -0.086 0.000 1.077 73 K CB -0.007 32.476 32.500 -0.028 0.000 0.833 73 K HN 0.409 nan 8.250 nan 0.000 0.517 74 N N 1.997 120.472 118.700 -0.375 0.000 2.648 74 N HA -0.206 4.481 4.740 -0.089 0.000 0.265 74 N C -1.682 173.273 175.510 -0.924 0.000 1.100 74 N CA 0.667 53.191 53.050 -0.877 0.000 0.715 74 N CB -1.385 36.787 38.487 -0.525 0.000 0.881 74 N HN 0.337 nan 8.380 nan 0.000 0.548 75 N N 0.323 118.459 118.700 -0.939 0.000 2.260 75 N HA 0.491 5.178 4.740 -0.089 0.000 0.293 75 N C -1.184 173.986 175.510 -0.566 0.000 1.058 75 N CA -0.556 52.102 53.050 -0.652 0.000 0.824 75 N CB 2.123 40.316 38.487 -0.490 0.000 1.551 75 N HN 0.161 nan 8.380 nan 0.000 0.475 76 L N 3.121 124.121 121.223 -0.371 0.000 2.322 76 L HA 0.540 4.827 4.340 -0.089 0.000 0.281 76 L C -1.467 175.332 176.870 -0.118 0.000 1.014 76 L CA -0.391 54.411 54.840 -0.064 0.000 0.815 76 L CB 0.702 42.856 42.059 0.158 0.000 1.247 76 L HN 0.461 nan 8.230 nan 0.000 0.421 77 Y N 4.658 125.244 120.300 0.476 0.000 2.524 77 Y HA 0.687 5.184 4.550 -0.090 0.000 0.344 77 Y C -0.847 175.187 175.900 0.224 0.000 1.012 77 Y CA -1.012 57.276 58.100 0.314 0.000 1.068 77 Y CB 2.111 40.649 38.460 0.130 0.000 1.249 77 Y HN 0.438 nan 8.280 nan 0.000 0.468 78 L N 2.885 124.065 121.223 -0.072 0.000 2.404 78 L HA 0.441 4.728 4.340 -0.089 0.000 0.272 78 L C -1.213 175.423 176.870 -0.390 0.000 0.980 78 L CA -0.658 53.888 54.840 -0.491 0.000 0.836 78 L CB 1.699 42.949 42.059 -1.349 0.000 1.238 78 L HN 0.649 nan 8.230 nan 0.000 0.408 79 Q N 5.089 124.722 119.800 -0.279 0.000 2.466 79 Q HA 0.546 4.832 4.340 -0.089 0.000 0.242 79 Q C -1.317 174.452 176.000 -0.385 0.000 1.046 79 Q CA -0.054 55.584 55.803 -0.274 0.000 0.841 79 Q CB 0.807 29.463 28.738 -0.137 0.000 1.193 79 Q HN 0.666 nan 8.270 nan 0.000 0.508 80 M N 1.598 120.849 119.600 -0.582 0.000 2.185 80 M HA 0.447 4.874 4.480 -0.089 0.000 0.357 80 M C -0.417 175.734 176.300 -0.249 0.000 1.260 80 M CA 0.036 54.920 55.300 -0.695 0.000 1.124 80 M CB 1.508 33.518 32.600 -0.984 0.000 1.600 80 M HN 0.415 nan 8.290 nan 0.000 0.467 81 S N 0.780 116.452 115.700 -0.046 0.000 2.536 81 S HA 0.488 4.904 4.470 -0.089 0.000 0.287 81 S C -0.110 174.525 174.600 0.059 0.000 1.101 81 S CA -0.932 57.264 58.200 -0.006 0.000 0.950 81 S CB 1.862 65.054 63.200 -0.015 0.000 1.056 81 S HN 0.774 nan 8.310 nan 0.000 0.481 82 S N 0.679 116.394 115.700 0.025 0.000 3.749 82 S HA -0.134 4.282 4.470 -0.089 0.000 0.348 82 S C 0.224 174.859 174.600 0.059 0.000 1.045 82 S CA 0.009 58.227 58.200 0.031 0.000 1.051 82 S CB -1.772 61.442 63.200 0.023 0.000 0.898 82 S HN 0.664 nan 8.310 nan 0.000 0.472 83 L N 0.711 121.974 121.223 0.066 0.000 2.593 83 L HA -0.010 4.277 4.340 -0.089 0.000 0.287 83 L C 0.944 177.856 176.870 0.069 0.000 1.243 83 L CA 0.964 55.861 54.840 0.095 0.000 0.890 83 L CB 0.203 42.294 42.059 0.053 0.000 1.134 83 L HN 0.302 nan 8.230 nan 0.000 0.502 84 K N 0.953 121.402 120.400 0.081 0.000 2.258 84 K HA 0.224 4.490 4.320 -0.089 0.000 0.236 84 K C 0.701 177.341 176.600 0.068 0.000 1.008 84 K CA -0.633 55.686 56.287 0.053 0.000 0.869 84 K CB 1.798 34.315 32.500 0.030 0.000 1.171 84 K HN 0.468 nan 8.250 nan 0.000 0.447 85 S N 1.075 116.808 115.700 0.055 0.000 2.383 85 S HA -0.174 4.243 4.470 -0.089 0.000 0.229 85 S C 1.443 176.091 174.600 0.080 0.000 1.030 85 S CA 1.958 60.197 58.200 0.066 0.000 1.002 85 S CB -0.184 63.045 63.200 0.049 0.000 0.829 85 S HN 0.699 nan 8.310 nan 0.000 0.467 86 E N -0.366 119.873 120.200 0.066 0.000 2.516 86 E HA -0.095 4.202 4.350 -0.089 0.000 0.199 86 E C 0.432 177.091 176.600 0.099 0.000 1.069 86 E CA 0.906 57.346 56.400 0.067 0.000 0.876 86 E CB -0.186 29.537 29.700 0.038 0.000 0.843 86 E HN 0.464 nan 8.360 nan 0.000 0.530 87 D N 1.192 121.678 120.400 0.143 0.000 2.349 87 D HA -0.009 4.578 4.640 -0.089 0.000 0.215 87 D C -0.016 176.465 176.300 0.302 0.000 1.016 87 D CA 0.364 54.518 54.000 0.256 0.000 0.870 87 D CB 0.113 41.110 40.800 0.329 0.000 0.917 87 D HN 0.049 nan 8.370 nan 0.000 0.524 88 T N 1.632 116.307 114.554 0.201 0.000 2.866 88 T HA 0.388 4.684 4.350 -0.089 0.000 0.293 88 T C 0.333 175.152 174.700 0.197 0.000 1.005 88 T CA 0.280 62.494 62.100 0.190 0.000 1.162 88 T CB 0.554 69.509 68.868 0.146 0.000 0.968 88 T HN 0.239 nan 8.240 nan 0.000 0.530 89 A N 3.980 126.944 122.820 0.240 0.000 2.437 89 A HA 0.506 4.772 4.320 -0.089 0.000 0.296 89 A C -1.182 176.500 177.584 0.164 0.000 0.974 89 A CA -0.918 51.197 52.037 0.130 0.000 0.592 89 A CB 0.678 19.668 19.000 -0.017 0.000 1.405 89 A HN 0.571 nan 8.150 nan 0.000 0.478 90 M N 0.800 120.399 119.600 -0.003 0.000 2.216 90 M HA 0.445 4.871 4.480 -0.089 0.000 0.356 90 M C -1.541 174.611 176.300 -0.246 0.000 1.205 90 M CA 0.225 55.469 55.300 -0.093 0.000 1.122 90 M CB 0.339 32.814 32.600 -0.209 0.000 1.571 90 M HN 0.618 nan 8.290 nan 0.000 0.464 91 Y N 3.055 123.182 120.300 -0.289 0.000 2.352 91 Y HA 0.461 4.957 4.550 -0.090 0.000 0.339 91 Y C -0.846 174.958 175.900 -0.161 0.000 0.992 91 Y CA -0.466 57.559 58.100 -0.124 0.000 1.100 91 Y CB 1.218 39.650 38.460 -0.046 0.000 1.192 91 Y HN 0.484 nan 8.280 nan 0.000 0.458 92 Y N 1.045 121.561 120.300 0.360 0.000 2.562 92 Y HA 0.691 5.187 4.550 -0.090 0.000 0.343 92 Y C -0.211 175.724 175.900 0.059 0.000 1.025 92 Y CA -1.199 57.013 58.100 0.187 0.000 1.082 92 Y CB 1.648 40.181 38.460 0.122 0.000 1.264 92 Y HN 0.591 nan 8.280 nan 0.000 0.478 93 c N 0.512 118.984 118.600 -0.213 0.000 2.634 93 c HA 1.035 5.551 4.570 -0.089 0.000 0.313 93 c C -0.307 173.445 174.090 -0.564 0.000 1.198 93 c CA -1.027 54.895 56.329 -0.679 0.000 1.605 93 c CB 0.678 42.444 42.510 -1.240 0.000 2.196 93 c HN 1.012 nan 8.230 nan 0.000 0.486 94 A N 1.648 124.377 122.820 -0.153 0.000 2.606 94 A HA 0.941 5.207 4.320 -0.089 0.000 0.293 94 A C -1.034 176.847 177.584 0.496 0.000 1.082 94 A CA -0.878 51.334 52.037 0.292 0.000 0.685 94 A CB 1.159 20.082 19.000 -0.129 0.000 1.284 94 A HN 0.937 nan 8.150 nan 0.000 0.408 95 R N 1.054 121.803 120.500 0.415 0.000 2.486 95 R HA 0.646 4.932 4.340 -0.089 0.000 0.286 95 R C -0.483 175.960 176.300 0.237 0.000 0.999 95 R CA -0.597 55.565 56.100 0.103 0.000 0.993 95 R CB 0.655 30.724 30.300 -0.385 0.000 1.084 95 R HN 0.664 nan 8.270 nan 0.000 0.487 107 M N 2.335 121.929 119.600 -0.010 0.000 2.188 107 M HA 0.241 4.667 4.480 -0.089 0.000 0.354 107 M C -0.208 176.226 176.300 0.223 0.000 1.342 107 M CA 0.313 55.666 55.300 0.088 0.000 1.117 107 M CB 0.573 33.117 32.600 -0.093 0.000 1.670 107 M HN 0.622 nan 8.290 nan 0.000 0.466 108 D N 3.752 124.304 120.400 0.252 0.000 2.460 108 D HA 0.220 4.807 4.640 -0.089 0.000 0.232 108 D C -0.685 175.868 176.300 0.422 0.000 1.079 108 D CA -0.179 53.993 54.000 0.286 0.000 0.864 108 D CB 0.616 41.512 40.800 0.160 0.000 1.048 108 D HN 0.461 nan 8.370 nan 0.000 0.523 109 Y N 1.947 122.382 120.300 0.225 0.000 2.153 109 Y HA -0.014 4.483 4.550 -0.089 0.000 0.383 109 Y C 1.501 177.724 175.900 0.537 0.000 1.281 109 Y CA 0.058 58.322 58.100 0.274 0.000 1.804 109 Y CB 0.469 38.938 38.460 0.015 0.000 1.546 109 Y HN 0.554 nan 8.280 nan 0.000 0.694 110 W N -3.131 118.319 121.300 0.250 0.000 0.441 110 W HA 0.128 4.735 4.660 -0.088 0.000 0.130 110 W C -0.749 175.888 176.519 0.196 0.000 0.585 110 W CA -0.186 57.272 57.345 0.189 0.000 0.189 110 W CB -1.153 28.422 29.460 0.191 0.000 0.654 110 W HN 0.595 nan 8.180 nan 0.000 0.314 111 G N 1.982 110.688 108.800 -0.156 0.000 2.389 111 G HA2 0.418 4.324 3.960 -0.089 0.000 0.317 111 G HA3 0.418 4.324 3.960 -0.089 0.000 0.317 111 G C 0.088 175.105 174.900 0.195 0.000 1.137 111 G CA -0.233 44.789 45.100 -0.130 0.000 0.870 111 G HN 0.154 nan 8.290 nan 0.000 0.496 112 Q N 0.427 120.331 119.800 0.174 0.000 2.282 112 Q HA 0.398 4.684 4.340 -0.089 0.000 0.206 112 Q C 1.049 177.209 176.000 0.267 0.000 0.878 112 Q CA 0.624 56.562 55.803 0.225 0.000 0.944 112 Q CB 0.048 28.864 28.738 0.130 0.000 1.100 112 Q HN 1.154 nan 8.270 nan 0.000 0.509 113 G N -0.331 108.587 108.800 0.197 0.000 2.466 113 G HA2 -0.118 3.788 3.960 -0.089 0.000 0.316 113 G HA3 -0.118 3.788 3.960 -0.089 0.000 0.316 113 G C -0.626 174.237 174.900 -0.061 0.000 1.270 113 G CA -0.383 44.622 45.100 -0.158 0.000 0.982 113 G HN 0.209 nan 8.290 nan 0.000 0.506 114 T N -1.110 113.390 114.554 -0.090 0.000 3.964 114 T HA 0.357 4.653 4.350 -0.089 0.000 0.321 114 T C -1.191 173.500 174.700 -0.015 0.000 0.736 114 T CA 0.181 62.262 62.100 -0.032 0.000 0.946 114 T CB -0.179 68.684 68.868 -0.008 0.000 1.276 114 T HN 1.842 nan 8.240 nan 0.000 0.454 115 L N 6.321 127.534 121.223 -0.016 0.000 2.369 115 L HA 0.692 4.978 4.340 -0.089 0.000 0.279 115 L C -0.227 176.645 176.870 0.003 0.000 1.108 115 L CA 0.237 55.086 54.840 0.016 0.000 0.852 115 L CB 0.838 42.898 42.059 0.002 0.000 1.169 115 L HN 0.506 nan 8.230 nan 0.000 0.452 116 V N 4.294 124.234 119.914 0.043 0.000 2.427 116 V HA 0.522 4.588 4.120 -0.089 0.000 0.286 116 V C 0.048 176.176 176.094 0.057 0.000 1.034 116 V CA -0.461 61.829 62.300 -0.018 0.000 0.893 116 V CB 1.699 33.433 31.823 -0.148 0.000 0.982 116 V HN 0.834 nan 8.190 nan 0.000 0.452 117 T N 3.982 118.558 114.554 0.037 0.000 2.864 117 T HA 0.390 4.686 4.350 -0.089 0.000 0.299 117 T C -0.458 174.299 174.700 0.096 0.000 1.011 117 T CA -0.377 61.770 62.100 0.080 0.000 0.975 117 T CB 1.317 70.221 68.868 0.060 0.000 0.962 117 T HN 0.289 nan 8.240 nan 0.000 0.448 118 V N 3.385 123.367 119.914 0.113 0.000 2.334 118 V HA 0.669 4.735 4.120 -0.089 0.000 0.267 118 V C 0.240 176.412 176.094 0.131 0.000 1.040 118 V CA -0.225 62.138 62.300 0.104 0.000 0.866 118 V CB 0.774 32.650 31.823 0.088 0.000 1.019 118 V HN 0.904 nan 8.190 nan 0.000 0.468 119 S N 3.333 119.125 115.700 0.153 0.000 2.536 119 S HA 0.663 5.079 4.470 -0.089 0.000 0.271 119 S C 0.719 175.360 174.600 0.068 0.000 1.134 119 S CA 0.181 58.465 58.200 0.140 0.000 0.897 119 S CB 2.074 65.457 63.200 0.304 0.000 1.094 119 S HN 0.837 nan 8.310 nan 0.000 0.473 120 A N 2.706 125.516 122.820 -0.017 0.000 2.168 120 A HA 0.557 4.823 4.320 -0.089 0.000 0.215 120 A C 1.194 178.705 177.584 -0.120 0.000 1.152 120 A CA 0.893 52.901 52.037 -0.049 0.000 0.716 120 A CB -0.827 18.138 19.000 -0.058 0.000 0.794 120 A HN 1.288 nan 8.150 nan 0.000 0.465 121 A N 0.815 123.471 122.820 -0.273 0.000 2.425 121 A HA 0.434 4.700 4.320 -0.089 0.000 0.242 121 A C 0.349 177.753 177.584 -0.300 0.000 1.077 121 A CA -0.132 51.568 52.037 -0.562 0.000 0.781 121 A CB 0.016 18.116 19.000 -1.500 0.000 1.020 121 A HN 0.571 nan 8.150 nan 0.000 0.494 122 K N 1.353 121.629 120.400 -0.207 0.000 2.156 122 K HA 0.498 4.765 4.320 -0.089 0.000 0.271 122 K C -0.578 176.151 176.600 0.216 0.000 0.995 122 K CA -0.463 55.846 56.287 0.036 0.000 0.890 122 K CB 0.796 33.298 32.500 0.004 0.000 1.073 122 K HN 0.455 nan 8.250 nan 0.000 0.454 123 T N 2.070 116.808 114.554 0.306 0.000 2.934 123 T HA 0.054 4.350 4.350 -0.089 0.000 0.306 123 T C 0.124 174.982 174.700 0.263 0.000 1.042 123 T CA 0.119 62.434 62.100 0.359 0.000 1.145 123 T CB 0.392 69.407 68.868 0.245 0.000 0.982 123 T HN 0.758 nan 8.240 nan 0.000 0.544 124 T N 3.493 118.225 114.554 0.297 0.000 3.105 124 T HA 0.476 4.773 4.350 -0.089 0.000 0.321 124 T C -3.087 171.677 174.700 0.106 0.000 1.135 124 T CA -1.867 60.337 62.100 0.174 0.000 1.053 124 T CB 1.918 70.857 68.868 0.117 0.000 1.133 124 T HN 0.284 nan 8.240 nan 0.000 0.463 125 P HA 0.363 nan 4.420 nan 0.000 0.270 125 P C -2.681 174.595 177.300 -0.040 0.000 1.223 125 P CA -1.000 62.085 63.100 -0.025 0.000 0.785 125 P CB -0.264 31.454 31.700 0.031 0.000 0.923 126 P HA 0.259 nan 4.420 nan 0.000 0.297 126 P C -0.567 176.700 177.300 -0.055 0.000 1.303 126 P CA -0.307 62.793 63.100 0.000 0.000 0.753 126 P CB 0.440 32.104 31.700 -0.059 0.000 1.281 127 S N -0.770 114.870 115.700 -0.099 0.000 2.672 127 S HA 0.412 4.828 4.470 -0.089 0.000 0.291 127 S C -0.862 173.428 174.600 -0.516 0.000 1.145 127 S CA -0.548 57.472 58.200 -0.300 0.000 1.013 127 S CB 0.844 63.864 63.200 -0.300 0.000 1.017 127 S HN 0.080 nan 8.310 nan 0.000 0.487 128 V N 4.374 123.994 119.914 -0.490 0.000 2.394 128 V HA 0.468 4.535 4.120 -0.089 0.000 0.282 128 V C -1.311 174.502 176.094 -0.467 0.000 1.031 128 V CA -0.508 61.567 62.300 -0.376 0.000 0.881 128 V CB 0.482 32.184 31.823 -0.202 0.000 0.982 128 V HN 0.796 nan 8.190 nan 0.000 0.451 129 Y N 6.218 126.538 120.300 0.034 0.000 2.364 129 Y HA 0.537 5.023 4.550 -0.106 0.000 0.340 129 Y C -2.034 173.899 175.900 0.056 0.000 0.975 129 Y CA -3.050 55.076 58.100 0.043 0.000 1.089 129 Y CB 1.797 40.285 38.460 0.046 0.000 1.192 129 Y HN 0.439 nan 8.280 nan 0.000 0.454 130 P HA 0.272 nan 4.420 nan 0.000 0.274 130 P C -0.953 176.456 177.300 0.182 0.000 1.237 130 P CA -0.226 62.981 63.100 0.179 0.000 0.793 130 P CB 1.642 33.440 31.700 0.164 0.000 0.977 131 L N 1.165 122.492 121.223 0.172 0.000 2.454 131 L HA 0.574 4.860 4.340 -0.089 0.000 0.258 131 L C 0.265 177.189 176.870 0.091 0.000 1.025 131 L CA -0.525 54.392 54.840 0.129 0.000 0.901 131 L CB 1.274 43.408 42.059 0.124 0.000 1.210 131 L HN 0.416 nan 8.230 nan 0.000 0.457 139 T N 4.147 118.584 114.554 -0.194 0.000 2.840 139 T HA 0.760 5.056 4.350 -0.089 0.000 0.287 139 T C -0.438 174.087 174.700 -0.291 0.000 0.991 139 T CA -0.397 61.571 62.100 -0.220 0.000 0.964 139 T CB 1.008 69.805 68.868 -0.117 0.000 0.954 139 T HN 0.527 nan 8.240 nan 0.000 0.438 140 L N 1.390 122.387 121.223 -0.378 0.000 2.491 140 L HA 1.060 5.347 4.340 -0.089 0.000 0.264 140 L C 0.677 177.453 176.870 -0.156 0.000 1.053 140 L CA -1.255 53.393 54.840 -0.321 0.000 0.858 140 L CB 1.024 42.831 42.059 -0.420 0.000 1.519 140 L HN 0.799 nan 8.230 nan 0.000 0.508 141 G N -1.495 107.351 108.800 0.076 0.000 2.506 141 G HA2 0.505 4.411 3.960 -0.089 0.000 0.292 141 G HA3 0.505 4.411 3.960 -0.089 0.000 0.292 141 G C -2.314 172.853 174.900 0.446 0.000 1.425 141 G CA -0.365 44.896 45.100 0.269 0.000 0.788 141 G HN 0.638 nan 8.290 nan 0.000 0.490 142 c N -0.284 118.564 118.600 0.412 0.000 2.797 142 c HA 0.798 5.315 4.570 -0.089 0.000 0.306 142 c C -0.410 173.802 174.090 0.203 0.000 1.207 142 c CA -0.508 55.969 56.329 0.247 0.000 1.507 142 c CB 1.253 43.820 42.510 0.095 0.000 2.028 142 c HN 0.725 nan 8.230 nan 0.000 0.475 143 L N 3.594 124.923 121.223 0.176 0.000 2.388 143 L HA 0.528 4.815 4.340 -0.089 0.000 0.267 143 L C -0.939 176.028 176.870 0.161 0.000 0.995 143 L CA -0.207 54.755 54.840 0.204 0.000 0.864 143 L CB 1.057 43.288 42.059 0.287 0.000 1.216 143 L HN 0.470 nan 8.230 nan 0.000 0.430 144 V N 4.931 124.939 119.914 0.157 0.000 2.348 144 V HA 0.327 4.394 4.120 -0.089 0.000 0.270 144 V C 0.052 176.313 176.094 0.279 0.000 1.037 144 V CA -0.333 62.060 62.300 0.155 0.000 0.872 144 V CB 1.372 33.271 31.823 0.127 0.000 1.002 144 V HN 0.582 nan 8.190 nan 0.000 0.464 145 K N 3.281 123.811 120.400 0.216 0.000 2.371 145 K HA 0.632 4.898 4.320 -0.089 0.000 0.251 145 K C 0.503 177.187 176.600 0.139 0.000 0.934 145 K CA -0.043 56.361 56.287 0.194 0.000 0.798 145 K CB 1.780 34.432 32.500 0.253 0.000 1.204 145 K HN 0.885 nan 8.250 nan 0.000 0.427 146 G N 3.438 112.254 108.800 0.027 0.000 2.351 146 G HA2 -0.262 3.644 3.960 -0.089 0.000 0.297 146 G HA3 -0.262 3.644 3.960 -0.089 0.000 0.297 146 G C -0.920 174.000 174.900 0.034 0.000 1.054 146 G CA 0.947 46.037 45.100 -0.016 0.000 1.123 146 G HN 0.570 nan 8.290 nan 0.000 0.512 147 Y N -1.549 118.786 120.300 0.059 0.000 2.485 147 Y HA 0.828 5.317 4.550 -0.101 0.000 0.345 147 Y C 0.421 176.464 175.900 0.239 0.000 0.998 147 Y CA -2.515 55.581 58.100 -0.007 0.000 1.059 147 Y CB 1.156 39.477 38.460 -0.231 0.000 1.234 147 Y HN 0.125 nan 8.280 nan 0.000 0.461 148 F N 3.017 123.117 119.950 0.250 0.000 2.324 148 F HA 0.499 4.970 4.527 -0.093 0.000 0.260 148 F C -2.044 174.094 175.800 0.562 0.000 1.073 148 F CA -1.141 57.022 58.000 0.271 0.000 1.073 148 F CB -0.976 38.115 39.000 0.152 0.000 1.114 148 F HN 0.339 nan 8.300 nan 0.000 0.588 149 P HA -0.031 nan 4.420 nan 0.000 0.252 149 P C 0.551 177.920 177.300 0.116 0.000 1.183 149 P CA 0.703 63.593 63.100 -0.350 0.000 0.973 149 P CB -0.171 31.433 31.700 -0.160 0.000 0.990 150 E N 4.469 124.678 120.200 0.015 0.000 2.197 150 E HA -0.192 4.104 4.350 -0.089 0.000 0.205 150 E C -1.053 175.529 176.600 -0.031 0.000 1.029 150 E CA 0.743 57.082 56.400 -0.103 0.000 0.828 150 E CB -1.131 28.252 29.700 -0.528 0.000 0.737 150 E HN 0.436 nan 8.360 nan 0.000 0.464 151 P HA -0.030 nan 4.420 nan 0.000 0.260 151 P C -1.208 176.024 177.300 -0.114 0.000 1.207 151 P CA 0.537 63.570 63.100 -0.112 0.000 0.780 151 P CB 0.819 32.436 31.700 -0.138 0.000 0.789 152 V N 3.392 123.220 119.914 -0.144 0.000 2.888 152 V HA 0.605 4.671 4.120 -0.089 0.000 0.309 152 V C -0.014 175.997 176.094 -0.137 0.000 1.114 152 V CA -0.670 61.516 62.300 -0.190 0.000 0.940 152 V CB 2.544 34.102 31.823 -0.442 0.000 1.021 152 V HN 0.557 nan 8.190 nan 0.000 0.426 153 T N 0.212 114.692 114.554 -0.125 0.000 2.841 153 T HA 0.812 5.108 4.350 -0.089 0.000 0.285 153 T C -0.910 173.724 174.700 -0.111 0.000 0.991 153 T CA -0.746 61.297 62.100 -0.096 0.000 0.966 153 T CB 1.625 70.445 68.868 -0.081 0.000 0.962 153 T HN 0.447 nan 8.240 nan 0.000 0.438 154 V N 3.205 123.062 119.914 -0.095 0.000 2.487 154 V HA 0.831 4.898 4.120 -0.089 0.000 0.298 154 V C 0.269 176.290 176.094 -0.123 0.000 1.028 154 V CA -0.697 61.516 62.300 -0.145 0.000 0.860 154 V CB 1.457 33.214 31.823 -0.109 0.000 0.991 154 V HN 1.262 nan 8.190 nan 0.000 0.427 155 T N 0.206 114.635 114.554 -0.208 0.000 2.903 155 T HA 0.687 4.983 4.350 -0.089 0.000 0.299 155 T C -1.515 173.034 174.700 -0.252 0.000 1.093 155 T CA -0.660 61.379 62.100 -0.102 0.000 1.002 155 T CB 1.701 70.547 68.868 -0.037 0.000 1.127 155 T HN 0.426 nan 8.240 nan 0.000 0.488 156 W N 1.554 122.844 121.300 -0.016 0.000 2.429 156 W HA 0.552 5.136 4.660 -0.126 0.000 0.314 156 W C 0.127 176.643 176.519 -0.005 0.000 1.062 156 W CA -0.330 57.009 57.345 -0.010 0.000 1.211 156 W CB 0.526 29.977 29.460 -0.015 0.000 1.305 156 W HN 0.813 nan 8.180 nan 0.000 0.476 157 N N 2.178 120.965 118.700 0.145 0.000 2.696 157 N HA -0.232 4.454 4.740 -0.089 0.000 0.256 157 N C 0.119 175.664 175.510 0.058 0.000 1.031 157 N CA 1.409 54.517 53.050 0.098 0.000 0.730 157 N CB -1.708 36.854 38.487 0.126 0.000 0.894 157 N HN 0.539 nan 8.380 nan 0.000 0.544 158 S N -2.219 113.492 115.700 0.018 0.000 3.521 158 S HA -0.169 4.248 4.470 -0.089 0.000 0.362 158 S C 1.492 176.104 174.600 0.019 0.000 1.044 158 S CA 1.927 60.129 58.200 0.003 0.000 1.091 158 S CB -1.530 61.672 63.200 0.004 0.000 0.908 158 S HN 1.636 nan 8.310 nan 0.000 0.473 159 G N -0.567 108.258 108.800 0.042 0.000 2.234 159 G HA2 -0.375 3.531 3.960 -0.089 0.000 0.260 159 G HA3 -0.375 3.531 3.960 -0.089 0.000 0.260 159 G C 0.879 175.811 174.900 0.053 0.000 0.987 159 G CA 0.693 45.823 45.100 0.050 0.000 0.625 159 G HN 1.031 nan 8.290 nan 0.000 0.532 160 S N -0.678 115.053 115.700 0.052 0.000 2.469 160 S HA 0.072 4.488 4.470 -0.089 0.000 0.238 160 S C 1.036 175.667 174.600 0.051 0.000 0.998 160 S CA 1.269 59.495 58.200 0.044 0.000 0.957 160 S CB 0.108 63.334 63.200 0.042 0.000 0.764 160 S HN 0.694 nan 8.310 nan 0.000 0.514 161 L N 1.787 123.059 121.223 0.082 0.000 2.603 161 L HA 0.463 4.749 4.340 -0.089 0.000 0.242 161 L C -0.318 176.597 176.870 0.076 0.000 1.169 161 L CA -0.021 54.867 54.840 0.079 0.000 1.029 161 L CB 0.714 42.849 42.059 0.127 0.000 1.361 161 L HN -0.070 nan 8.230 nan 0.000 0.439 162 S N 1.915 117.635 115.700 0.034 0.000 2.530 162 S HA 0.862 5.278 4.470 -0.089 0.000 0.322 162 S C -0.952 173.627 174.600 -0.036 0.000 1.085 162 S CA 0.249 58.456 58.200 0.010 0.000 1.096 162 S CB 0.402 63.612 63.200 0.018 0.000 0.988 162 S HN 0.818 nan 8.310 nan 0.000 0.466 163 S N 2.652 118.305 115.700 -0.079 0.000 3.169 163 S HA 0.380 4.797 4.470 -0.089 0.000 0.226 163 S C 0.398 174.912 174.600 -0.145 0.000 0.462 163 S CA -0.359 57.778 58.200 -0.105 0.000 0.600 163 S CB -1.011 62.148 63.200 -0.069 0.000 0.733 163 S HN 2.277 nan 8.310 nan 0.000 0.704 164 G N 0.592 109.279 108.800 -0.187 0.000 2.175 164 G HA2 -0.065 3.841 3.960 -0.089 0.000 0.244 164 G HA3 -0.065 3.841 3.960 -0.089 0.000 0.244 164 G C 0.406 175.154 174.900 -0.255 0.000 0.982 164 G CA 0.286 45.272 45.100 -0.191 0.000 0.641 164 G HN 2.291 nan 8.290 nan 0.000 0.527 165 V N -2.354 117.383 119.914 -0.294 0.000 2.686 165 V HA 0.803 4.870 4.120 -0.089 0.000 0.295 165 V C 0.107 175.986 176.094 -0.358 0.000 1.057 165 V CA -0.728 61.417 62.300 -0.257 0.000 1.012 165 V CB 1.450 33.208 31.823 -0.109 0.000 1.006 165 V HN 0.347 nan 8.190 nan 0.000 0.477 166 H N 0.828 119.826 119.070 -0.119 0.000 3.021 166 H HA 0.412 4.915 4.556 -0.089 0.000 0.293 166 H C -0.491 174.624 175.328 -0.354 0.000 1.244 166 H CA -0.241 55.633 56.048 -0.289 0.000 1.596 166 H CB 1.215 30.753 29.762 -0.373 0.000 1.720 166 H HN 0.869 nan 8.280 nan 0.000 0.537 167 T N 3.623 118.101 114.554 -0.127 0.000 2.780 167 T HA 0.204 4.501 4.350 -0.089 0.000 0.294 167 T C -0.097 174.512 174.700 -0.151 0.000 0.949 167 T CA -0.204 61.886 62.100 -0.016 0.000 1.074 167 T CB 0.072 68.974 68.868 0.056 0.000 0.910 167 T HN 0.194 nan 8.240 nan 0.000 0.501 168 F N 4.700 124.721 119.950 0.119 0.000 2.394 168 F HA 0.359 4.919 4.527 0.055 0.000 0.340 168 F C -1.698 174.153 175.800 0.085 0.000 1.105 168 F CA -2.823 55.233 58.000 0.094 0.000 1.124 168 F CB 0.401 39.451 39.000 0.082 0.000 1.145 168 F HN 0.330 nan 8.300 nan 0.000 0.505 169 P HA 0.035 nan 4.420 nan 0.000 0.260 169 P C -0.530 176.874 177.300 0.172 0.000 1.185 169 P CA -0.147 63.045 63.100 0.153 0.000 0.763 169 P CB 0.072 31.844 31.700 0.120 0.000 0.776 170 A N 3.883 126.791 122.820 0.146 0.000 2.565 170 A HA 0.187 4.454 4.320 -0.089 0.000 0.237 170 A C 0.129 177.820 177.584 0.178 0.000 1.053 170 A CA 0.105 52.242 52.037 0.167 0.000 0.755 170 A CB -0.038 19.028 19.000 0.111 0.000 0.980 170 A HN 0.466 nan 8.150 nan 0.000 0.506 171 V N 4.681 124.716 119.914 0.202 0.000 2.487 171 V HA 0.460 4.527 4.120 -0.089 0.000 0.298 171 V C -0.529 175.690 176.094 0.208 0.000 1.028 171 V CA -0.904 61.510 62.300 0.190 0.000 0.860 171 V CB 1.506 33.398 31.823 0.115 0.000 0.991 171 V HN 0.896 nan 8.190 nan 0.000 0.427 172 L N 7.600 128.947 121.223 0.206 0.000 2.485 172 L HA 0.269 4.555 4.340 -0.089 0.000 0.279 172 L C 1.252 178.091 176.870 -0.052 0.000 1.124 172 L CA 0.748 55.579 54.840 -0.014 0.000 0.888 172 L CB 0.935 42.952 42.059 -0.069 0.000 1.217 172 L HN 0.915 nan 8.230 nan 0.000 0.464 173 Q N 3.047 122.798 119.800 -0.081 0.000 1.732 173 Q HA -0.091 4.195 4.340 -0.089 0.000 0.350 173 Q C 1.273 177.223 176.000 -0.083 0.000 0.976 173 Q CA 1.591 57.356 55.803 -0.062 0.000 0.895 173 Q CB -0.579 28.124 28.738 -0.059 0.000 0.934 173 Q HN 0.710 nan 8.270 nan 0.000 0.413 174 S N -0.591 115.044 115.700 -0.109 0.000 2.885 174 S HA 0.079 4.496 4.470 -0.089 0.000 0.172 174 S C 1.250 175.748 174.600 -0.170 0.000 0.703 174 S CA 0.429 58.561 58.200 -0.113 0.000 0.820 174 S CB -0.490 62.655 63.200 -0.091 0.000 0.766 174 S HN 0.332 nan 8.310 nan 0.000 0.605 175 D N 0.645 120.930 120.400 -0.192 0.000 2.349 175 D HA 0.434 5.021 4.640 -0.089 0.000 0.214 175 D C -0.004 176.092 176.300 -0.340 0.000 1.063 175 D CA 0.092 53.926 54.000 -0.276 0.000 0.847 175 D CB 0.056 40.705 40.800 -0.252 0.000 0.933 175 D HN 0.390 nan 8.370 nan 0.000 0.513 176 L N -0.687 120.368 121.223 -0.280 0.000 2.327 176 L HA 0.430 4.716 4.340 -0.089 0.000 0.258 176 L C -0.932 175.706 176.870 -0.388 0.000 1.024 176 L CA -1.239 53.436 54.840 -0.275 0.000 0.825 176 L CB 1.375 43.344 42.059 -0.149 0.000 1.386 176 L HN -0.238 nan 8.230 nan 0.000 0.417 177 Y N -0.455 119.627 120.300 -0.364 0.000 2.352 177 Y HA 0.593 5.087 4.550 -0.095 0.000 0.326 177 Y C 0.212 175.703 175.900 -0.682 0.000 1.166 177 Y CA -0.456 57.295 58.100 -0.581 0.000 1.182 177 Y CB 2.115 39.990 38.460 -0.975 0.000 1.216 177 Y HN 0.391 nan 8.280 nan 0.000 0.474 178 T N 4.332 118.831 114.554 -0.092 0.000 2.909 178 T HA 0.733 5.030 4.350 -0.089 0.000 0.299 178 T C -1.557 173.246 174.700 0.173 0.000 1.073 178 T CA -0.749 61.379 62.100 0.046 0.000 0.999 178 T CB 1.621 70.521 68.868 0.053 0.000 1.098 178 T HN 0.604 nan 8.240 nan 0.000 0.477 179 L N 1.532 122.901 121.223 0.243 0.000 2.653 179 L HA 0.741 5.028 4.340 -0.089 0.000 0.257 179 L C -1.399 175.613 176.870 0.236 0.000 0.969 179 L CA -0.537 54.456 54.840 0.255 0.000 0.869 179 L CB 1.970 44.223 42.059 0.324 0.000 1.439 179 L HN 0.806 nan 8.230 nan 0.000 0.414 180 S N 1.471 117.325 115.700 0.257 0.000 2.536 180 S HA 0.818 5.234 4.470 -0.089 0.000 0.298 180 S C -0.817 174.053 174.600 0.450 0.000 1.083 180 S CA -0.648 57.715 58.200 0.273 0.000 0.995 180 S CB 1.836 65.109 63.200 0.122 0.000 1.058 180 S HN 0.705 nan 8.310 nan 0.000 0.488 181 S N 1.154 117.108 115.700 0.423 0.000 2.538 181 S HA 0.770 5.187 4.470 -0.089 0.000 0.288 181 S C -0.904 174.005 174.600 0.516 0.000 1.108 181 S CA -0.524 57.968 58.200 0.487 0.000 0.971 181 S CB 1.188 64.675 63.200 0.479 0.000 1.041 181 S HN 1.307 nan 8.310 nan 0.000 0.483 182 S N 3.095 119.015 115.700 0.366 0.000 2.532 182 S HA 0.723 5.140 4.470 -0.089 0.000 0.299 182 S C -0.914 173.561 174.600 -0.209 0.000 1.105 182 S CA -0.690 57.577 58.200 0.111 0.000 1.018 182 S CB 1.387 64.709 63.200 0.203 0.000 1.021 182 S HN 0.806 nan 8.310 nan 0.000 0.483 183 V N 3.020 122.536 119.914 -0.664 0.000 2.513 183 V HA 0.729 4.796 4.120 -0.089 0.000 0.299 183 V C -0.674 175.139 176.094 -0.468 0.000 1.035 183 V CA -0.102 61.731 62.300 -0.778 0.000 0.889 183 V CB 2.000 32.943 31.823 -1.468 0.000 0.988 183 V HN 1.090 nan 8.190 nan 0.000 0.440 184 T N 6.748 121.122 114.554 -0.299 0.000 2.963 184 T HA 0.434 4.730 4.350 -0.089 0.000 0.343 184 T C -0.199 174.398 174.700 -0.172 0.000 1.146 184 T CA -0.157 61.822 62.100 -0.201 0.000 1.016 184 T CB 0.797 69.604 68.868 -0.101 0.000 1.046 184 T HN 0.881 nan 8.240 nan 0.000 0.496 185 V N 1.331 121.134 119.914 -0.185 0.000 3.463 185 V HA 0.816 4.882 4.120 -0.089 0.000 0.302 185 V C 0.567 176.627 176.094 -0.055 0.000 1.097 185 V CA -0.963 61.269 62.300 -0.112 0.000 1.003 185 V CB 0.809 32.571 31.823 -0.101 0.000 1.229 185 V HN 0.745 nan 8.190 nan 0.000 0.444 186 T N -0.563 113.984 114.554 -0.012 0.000 2.897 186 T HA 0.315 4.611 4.350 -0.089 0.000 0.294 186 T C 1.155 175.893 174.700 0.063 0.000 1.004 186 T CA 0.188 62.299 62.100 0.019 0.000 1.106 186 T CB 1.006 69.887 68.868 0.021 0.000 0.949 186 T HN 1.353 nan 8.240 nan 0.000 0.520 187 S N 1.325 117.068 115.700 0.072 0.000 2.474 187 S HA -0.122 4.294 4.470 -0.089 0.000 0.235 187 S C 1.977 176.649 174.600 0.120 0.000 0.997 187 S CA 0.653 58.925 58.200 0.121 0.000 0.949 187 S CB -0.839 62.417 63.200 0.094 0.000 0.766 187 S HN 0.881 nan 8.310 nan 0.000 0.517 188 S N 0.574 116.323 115.700 0.083 0.000 2.446 188 S HA 0.012 4.429 4.470 -0.089 0.000 0.225 188 S C 1.712 176.358 174.600 0.076 0.000 1.016 188 S CA 0.888 59.127 58.200 0.064 0.000 0.943 188 S CB -0.904 62.321 63.200 0.043 0.000 0.786 188 S HN 0.487 nan 8.310 nan 0.000 0.508 189 T N 1.058 115.673 114.554 0.102 0.000 2.937 189 T HA 0.051 4.347 4.350 -0.089 0.000 0.260 189 T C 1.104 175.923 174.700 0.198 0.000 1.051 189 T CA 0.645 62.815 62.100 0.116 0.000 1.141 189 T CB -0.261 68.666 68.868 0.099 0.000 0.879 189 T HN 0.583 nan 8.240 nan 0.000 0.459 190 W N 3.570 124.875 121.300 0.010 0.000 1.809 190 W HA -0.060 4.559 4.660 -0.068 0.000 0.292 190 W C -1.611 174.923 176.519 0.025 0.000 0.990 190 W CA 0.932 58.288 57.345 0.017 0.000 0.993 190 W CB -1.871 27.597 29.460 0.014 0.000 1.106 190 W HN 0.093 nan 8.180 nan 0.000 0.501 191 P HA -0.117 nan 4.420 nan 0.000 0.223 191 P C 1.465 178.619 177.300 -0.243 0.000 1.144 191 P CA 2.361 65.037 63.100 -0.706 0.000 0.783 191 P CB -0.294 30.967 31.700 -0.731 0.000 0.771 192 S N -1.476 114.166 115.700 -0.096 0.000 2.528 192 S HA 0.043 4.459 4.470 -0.089 0.000 0.219 192 S C 0.705 175.317 174.600 0.019 0.000 0.985 192 S CA 0.242 58.424 58.200 -0.031 0.000 0.914 192 S CB -0.083 63.112 63.200 -0.008 0.000 0.776 192 S HN 0.152 nan 8.310 nan 0.000 0.526 193 E N 1.299 121.540 120.200 0.068 0.000 2.256 193 E HA 0.334 4.630 4.350 -0.089 0.000 0.268 193 E C -1.137 175.558 176.600 0.158 0.000 0.877 193 E CA -0.278 56.184 56.400 0.103 0.000 0.757 193 E CB 1.173 30.941 29.700 0.113 0.000 1.183 193 E HN -0.162 nan 8.360 nan 0.000 0.418 194 T N 3.178 117.807 114.554 0.125 0.000 2.765 194 T HA 0.182 4.479 4.350 -0.089 0.000 0.284 194 T C -0.310 174.504 174.700 0.189 0.000 0.946 194 T CA 0.027 62.215 62.100 0.147 0.000 1.185 194 T CB -0.090 68.837 68.868 0.100 0.000 0.887 194 T HN 0.208 nan 8.240 nan 0.000 0.532 195 V N 4.740 124.813 119.914 0.264 0.000 2.483 195 V HA 0.581 4.648 4.120 -0.089 0.000 0.295 195 V C 0.372 176.628 176.094 0.269 0.000 1.035 195 V CA -0.566 61.898 62.300 0.272 0.000 0.896 195 V CB 2.094 34.073 31.823 0.260 0.000 0.986 195 V HN 0.935 nan 8.190 nan 0.000 0.447 196 T N 2.722 117.434 114.554 0.263 0.000 2.952 196 T HA 0.266 4.562 4.350 -0.089 0.000 0.305 196 T C -0.774 173.854 174.700 -0.121 0.000 1.064 196 T CA -0.389 61.774 62.100 0.104 0.000 1.008 196 T CB 1.464 70.356 68.868 0.039 0.000 1.078 196 T HN 0.864 nan 8.240 nan 0.000 0.459 197 c N 4.479 122.833 118.600 -0.409 0.000 2.347 197 c HA 0.560 5.076 4.570 -0.089 0.000 0.353 197 c C -0.331 173.467 174.090 -0.488 0.000 1.273 197 c CA -0.662 55.117 56.329 -0.916 0.000 1.861 197 c CB -1.058 40.977 42.510 -0.791 0.000 2.420 197 c HN 0.782 nan 8.230 nan 0.000 0.542 198 N N 5.523 123.931 118.700 -0.486 0.000 2.564 198 N HA 0.339 5.025 4.740 -0.089 0.000 0.248 198 N C -0.884 174.480 175.510 -0.243 0.000 0.986 198 N CA -0.189 52.698 53.050 -0.271 0.000 0.921 198 N CB 1.840 40.212 38.487 -0.192 0.000 1.136 198 N HN 0.551 nan 8.380 nan 0.000 0.509 199 V N 0.952 120.746 119.914 -0.200 0.000 2.472 199 V HA 0.783 4.850 4.120 -0.089 0.000 0.290 199 V C 0.168 176.189 176.094 -0.121 0.000 1.037 199 V CA -0.763 61.436 62.300 -0.168 0.000 0.908 199 V CB 1.436 33.159 31.823 -0.166 0.000 0.985 199 V HN 0.692 nan 8.190 nan 0.000 0.454 200 A N 2.711 125.466 122.820 -0.108 0.000 2.414 200 A HA 0.515 4.782 4.320 -0.089 0.000 0.286 200 A C -0.674 176.880 177.584 -0.049 0.000 1.073 200 A CA -0.469 51.524 52.037 -0.074 0.000 0.727 200 A CB 0.700 19.653 19.000 -0.078 0.000 1.215 200 A HN 0.962 nan 8.150 nan 0.000 0.430 201 H N 6.269 125.257 119.070 -0.137 0.000 2.486 201 H HA 0.215 4.719 4.556 -0.088 0.000 0.239 201 H C -1.662 173.611 175.328 -0.092 0.000 1.480 201 H CA -1.891 54.071 56.048 -0.144 0.000 1.324 201 H CB 0.945 30.626 29.762 -0.136 0.000 1.486 201 H HN 0.502 nan 8.280 nan 0.000 0.544 202 P HA -0.281 nan 4.420 nan 0.000 0.222 202 P C 1.320 178.436 177.300 -0.307 0.000 1.157 202 P CA 1.849 64.806 63.100 -0.238 0.000 0.905 202 P CB 0.086 31.666 31.700 -0.200 0.000 0.792 203 A N -0.319 122.160 122.820 -0.568 0.000 2.234 203 A HA -0.078 4.188 4.320 -0.089 0.000 0.216 203 A C 1.588 179.058 177.584 -0.191 0.000 1.167 203 A CA 1.807 53.597 52.037 -0.412 0.000 0.698 203 A CB -0.933 17.762 19.000 -0.508 0.000 0.779 203 A HN 0.466 nan 8.150 nan 0.000 0.475 204 S N -3.103 112.531 115.700 -0.111 0.000 3.078 204 S HA 0.304 4.720 4.470 -0.089 0.000 0.248 204 S C 0.183 174.802 174.600 0.031 0.000 0.857 204 S CA 0.426 58.653 58.200 0.044 0.000 1.139 204 S CB -0.794 62.516 63.200 0.184 0.000 1.186 204 S HN 0.640 nan 8.310 nan 0.000 0.567 205 S N 1.695 117.382 115.700 -0.023 0.000 3.336 205 S HA -0.127 4.290 4.470 -0.089 0.000 0.362 205 S C 0.061 174.664 174.600 0.004 0.000 0.941 205 S CA 1.137 59.325 58.200 -0.020 0.000 1.297 205 S CB -1.618 61.571 63.200 -0.018 0.000 0.915 205 S HN 0.834 nan 8.310 nan 0.000 0.527 206 T N 2.307 116.873 114.554 0.020 0.000 2.824 206 T HA 0.626 4.922 4.350 -0.089 0.000 0.282 206 T C -0.227 174.472 174.700 -0.002 0.000 0.993 206 T CA -0.739 61.377 62.100 0.026 0.000 0.967 206 T CB 2.035 70.944 68.868 0.068 0.000 0.960 206 T HN 0.350 nan 8.240 nan 0.000 0.441 207 K N 2.514 122.902 120.400 -0.021 0.000 2.535 207 K HA 0.656 4.923 4.320 -0.089 0.000 0.250 207 K C -1.821 174.751 176.600 -0.048 0.000 0.948 207 K CA -0.619 55.644 56.287 -0.040 0.000 0.796 207 K CB 1.616 34.093 32.500 -0.039 0.000 1.216 207 K HN 0.417 nan 8.250 nan 0.000 0.432 208 V N 2.729 122.602 119.914 -0.068 0.000 2.709 208 V HA 0.380 4.446 4.120 -0.089 0.000 0.308 208 V C -1.160 174.879 176.094 -0.092 0.000 1.062 208 V CA -0.938 61.317 62.300 -0.076 0.000 0.901 208 V CB 2.065 33.834 31.823 -0.091 0.000 1.003 208 V HN 0.748 nan 8.190 nan 0.000 0.425 209 D N 2.989 123.344 120.400 -0.075 0.000 2.425 209 D HA 0.502 5.088 4.640 -0.089 0.000 0.240 209 D C -0.534 175.729 176.300 -0.062 0.000 1.080 209 D CA -0.539 53.414 54.000 -0.079 0.000 0.836 209 D CB 2.115 42.883 40.800 -0.053 0.000 1.125 209 D HN 0.281 nan 8.370 nan 0.000 0.525 210 K N 1.378 121.730 120.400 -0.081 0.000 2.307 210 K HA 0.255 4.521 4.320 -0.089 0.000 0.263 210 K C -0.349 176.252 176.600 0.002 0.000 0.973 210 K CA -0.633 55.632 56.287 -0.036 0.000 0.846 210 K CB 1.336 33.808 32.500 -0.047 0.000 1.100 210 K HN 0.058 nan 8.250 nan 0.000 0.438 211 K N 5.207 125.636 120.400 0.049 0.000 2.284 211 K HA 0.209 4.476 4.320 -0.089 0.000 0.287 211 K C -0.348 176.346 176.600 0.157 0.000 1.081 211 K CA -0.550 55.797 56.287 0.099 0.000 0.910 211 K CB 0.427 32.979 32.500 0.088 0.000 1.088 211 K HN 0.473 nan 8.250 nan 0.000 0.478 212 I N 6.497 127.202 120.570 0.225 0.000 2.505 212 I HA -0.010 4.106 4.170 -0.089 0.000 0.287 212 I C 0.334 176.692 176.117 0.401 0.000 1.104 212 I CA -0.017 61.462 61.300 0.299 0.000 1.387 212 I CB 0.131 38.316 38.000 0.309 0.000 1.404 212 I HN 0.346 nan 8.210 nan 0.000 0.528 213 V N 6.432 126.540 119.914 0.324 0.000 2.769 213 V HA 0.711 4.777 4.120 -0.089 0.000 0.312 213 V C -2.439 173.810 176.094 0.259 0.000 1.058 213 V CA -2.023 60.423 62.300 0.243 0.000 0.952 213 V CB 1.294 33.195 31.823 0.129 0.000 1.019 213 V HN 0.497 nan 8.190 nan 0.000 0.445 214 P HA 0.489 nan 4.420 nan 0.000 0.274 214 P C -0.149 177.164 177.300 0.022 0.000 1.256 214 P CA -0.221 62.834 63.100 -0.075 0.000 0.795 214 P CB 0.317 31.795 31.700 -0.370 0.000 1.038 215 R N 0.000 120.519 120.500 0.032 0.000 2.786 215 R HA 0.000 4.286 4.340 -0.089 0.000 0.208 215 R CA 0.000 56.124 56.100 0.040 0.000 0.921 215 R CB 0.000 30.303 30.300 0.005 0.000 0.687 215 R HN 0.000 nan 8.270 nan 0.000 0.535