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 3kiw_1_Q DATA FIRST_RESID 1 DATA SEQUENCE MLMPRRMKYR KQQRGRLKGA TKGGDYVAFG DYGLVALEPA WITAQQIEAA DATA SEQUENCE RVAMVRHFRR GGKIFIRIFP DKPYTKKPLE VRMGKGKGNV EGYVAVVKPG DATA SEQUENCE RVMFEVAGVT EEQAMEALRI AGHKLPIKTK IVRRDAYDEA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.336 176.300 0.060 0.000 1.140 1 M CA 0.000 55.331 55.300 0.052 0.000 0.988 1 M CB 0.000 32.636 32.600 0.060 0.000 1.302 2 L N 1.938 123.188 121.223 0.046 0.000 3.080 2 L HA 0.319 4.659 4.340 0.000 0.000 0.233 2 L C -1.250 175.576 176.870 -0.072 0.000 1.166 2 L CA 0.248 55.136 54.840 0.079 0.000 1.092 2 L CB -0.227 41.895 42.059 0.105 0.000 1.278 2 L HN 0.490 nan 8.230 nan 0.000 0.668 3 M N 0.038 119.565 119.600 -0.121 0.000 2.662 3 M HA 0.861 5.341 4.480 0.000 0.000 0.310 3 M C -2.511 173.655 176.300 -0.222 0.000 1.204 3 M CA -1.653 53.387 55.300 -0.434 0.000 0.891 3 M CB 1.853 34.043 32.600 -0.684 0.000 1.732 3 M HN 0.091 nan 8.290 nan 0.000 0.467 4 P HA 0.151 nan 4.420 nan 0.000 0.263 4 P C -0.431 176.817 177.300 -0.087 0.000 1.195 4 P CA 0.150 63.210 63.100 -0.066 0.000 0.762 4 P CB 0.572 32.209 31.700 -0.105 0.000 0.799 5 R N 2.185 122.675 120.500 -0.017 0.000 2.241 5 R HA -0.004 4.336 4.340 0.000 0.000 0.224 5 R C 0.896 177.181 176.300 -0.025 0.000 1.101 5 R CA 0.929 57.016 56.100 -0.021 0.000 0.995 5 R CB -0.077 30.217 30.300 -0.010 0.000 0.870 5 R HN 0.514 nan 8.270 nan 0.000 0.463 6 R N -0.479 120.003 120.500 -0.029 0.000 2.663 6 R HA 0.450 4.790 4.340 0.000 0.000 0.267 6 R C -1.242 175.037 176.300 -0.034 0.000 1.038 6 R CA -0.608 55.475 56.100 -0.028 0.000 0.886 6 R CB 2.080 32.363 30.300 -0.028 0.000 1.249 6 R HN -0.076 nan 8.270 nan 0.000 0.463 7 M N 1.254 120.834 119.600 -0.035 0.000 2.421 7 M HA 0.345 4.825 4.480 0.000 0.000 0.287 7 M C 0.382 176.626 176.300 -0.095 0.000 1.183 7 M CA -0.716 54.560 55.300 -0.041 0.000 0.916 7 M CB 2.922 35.528 32.600 0.010 0.000 1.701 7 M HN 0.411 nan 8.290 nan 0.000 0.470 8 K N 0.783 121.071 120.400 -0.186 0.000 2.062 8 K HA 0.033 4.353 4.320 0.000 0.000 0.205 8 K C -0.471 175.804 176.600 -0.541 0.000 1.051 8 K CA 1.383 57.418 56.287 -0.421 0.000 0.941 8 K CB 0.270 32.401 32.500 -0.616 0.000 0.719 8 K HN 0.451 nan 8.250 nan 0.000 0.440 9 Y N -0.835 119.473 120.300 0.013 0.000 2.485 9 Y HA 0.284 4.834 4.550 0.000 0.000 0.345 9 Y C 1.058 176.971 175.900 0.022 0.000 0.998 9 Y CA -1.043 57.064 58.100 0.012 0.000 1.059 9 Y CB 1.864 40.327 38.460 0.005 0.000 1.234 9 Y HN -0.251 nan 8.280 nan 0.000 0.461 10 R N 0.993 121.599 120.500 0.177 0.000 2.090 10 R HA 0.152 4.492 4.340 0.000 0.000 0.219 10 R C -0.421 175.929 176.300 0.083 0.000 1.100 10 R CA 0.919 57.088 56.100 0.115 0.000 0.991 10 R CB 0.317 30.665 30.300 0.080 0.000 0.893 10 R HN 0.559 nan 8.270 nan 0.000 0.443 11 K N 0.944 121.380 120.400 0.059 0.000 2.182 11 K HA 0.176 4.496 4.320 0.000 0.000 0.262 11 K C -1.076 175.530 176.600 0.009 0.000 0.957 11 K CA -0.637 55.652 56.287 0.004 0.000 0.842 11 K CB 1.992 34.478 32.500 -0.023 0.000 1.099 11 K HN 0.132 nan 8.250 nan 0.000 0.438 12 Q N 1.402 121.193 119.800 -0.016 0.000 2.397 12 Q HA 0.294 4.634 4.340 0.000 0.000 0.275 12 Q C -0.799 175.183 176.000 -0.030 0.000 1.090 12 Q CA -1.113 54.679 55.803 -0.017 0.000 0.809 12 Q CB 1.643 30.382 28.738 0.001 0.000 1.362 12 Q HN 0.383 nan 8.270 nan 0.000 0.431 13 Q N 0.716 120.503 119.800 -0.021 0.000 2.616 13 Q HA -0.039 4.301 4.340 0.000 0.000 0.269 13 Q C 0.520 176.539 176.000 0.032 0.000 1.148 13 Q CA 0.468 56.272 55.803 0.002 0.000 1.003 13 Q CB 0.518 29.258 28.738 0.003 0.000 1.322 13 Q HN 0.582 nan 8.270 nan 0.000 0.518 14 R N 0.163 120.718 120.500 0.093 0.000 2.052 14 R HA 0.083 4.423 4.340 0.000 0.000 0.226 14 R C 0.435 176.875 176.300 0.234 0.000 1.145 14 R CA 0.769 57.001 56.100 0.219 0.000 0.952 14 R CB -0.410 30.052 30.300 0.271 0.000 0.847 14 R HN 0.885 nan 8.270 nan 0.000 0.431 15 G N 1.309 110.204 108.800 0.159 0.000 2.854 15 G HA2 -0.274 3.686 3.960 0.000 0.000 0.686 15 G HA3 -0.274 3.686 3.960 0.000 0.000 0.686 15 G C -0.775 174.229 174.900 0.174 0.000 1.202 15 G CA -0.340 44.841 45.100 0.135 0.000 0.878 15 G HN 0.269 nan 8.290 nan 0.000 0.583 16 R N 0.573 121.139 120.500 0.110 0.000 2.580 16 R HA 0.600 4.940 4.340 0.000 0.000 0.267 16 R C 0.435 176.796 176.300 0.101 0.000 1.125 16 R CA -0.659 55.496 56.100 0.091 0.000 1.188 16 R CB 0.235 30.564 30.300 0.048 0.000 1.155 16 R HN 0.515 nan 8.270 nan 0.000 0.586 17 L N 3.220 124.487 121.223 0.073 0.000 2.276 17 L HA 0.357 4.697 4.340 0.000 0.000 0.286 17 L C -0.097 176.797 176.870 0.040 0.000 1.024 17 L CA -0.908 53.975 54.840 0.071 0.000 0.826 17 L CB 1.347 43.443 42.059 0.060 0.000 1.211 17 L HN 0.446 nan 8.230 nan 0.000 0.422 18 K N 1.462 121.886 120.400 0.040 0.000 2.332 18 K HA 0.427 4.747 4.320 0.000 0.000 0.246 18 K C 0.775 177.388 176.600 0.022 0.000 1.066 18 K CA 0.051 56.354 56.287 0.027 0.000 0.898 18 K CB 0.286 32.801 32.500 0.025 0.000 1.192 18 K HN 0.585 nan 8.250 nan 0.000 0.509 19 G N -0.919 107.891 108.800 0.017 0.000 2.714 19 G HA2 0.477 4.437 3.960 0.000 0.000 0.197 19 G HA3 0.477 4.437 3.960 0.000 0.000 0.197 19 G C -0.360 174.549 174.900 0.014 0.000 1.449 19 G CA -0.034 45.075 45.100 0.014 0.000 1.065 19 G HN 0.733 nan 8.290 nan 0.000 0.575 20 A N -2.630 120.197 122.820 0.013 0.000 6.152 20 A HA -0.104 4.216 4.320 0.000 0.000 0.308 20 A C 1.171 178.760 177.584 0.007 0.000 1.919 20 A CA 1.902 53.945 52.037 0.010 0.000 0.811 20 A CB -1.407 17.599 19.000 0.010 0.000 1.220 20 A HN 1.465 nan 8.150 nan 0.000 0.409 21 T N -0.602 113.951 114.554 -0.001 0.000 3.130 21 T HA 0.318 4.668 4.350 0.000 0.000 0.288 21 T C 0.974 175.662 174.700 -0.020 0.000 0.936 21 T CA 1.254 63.347 62.100 -0.011 0.000 0.897 21 T CB 0.138 68.990 68.868 -0.026 0.000 1.178 21 T HN 1.229 nan 8.240 nan 0.000 0.543 22 K N 0.457 120.849 120.400 -0.013 0.000 11.088 22 K HA -0.206 4.114 4.320 0.000 0.000 0.518 22 K C 0.555 177.132 176.600 -0.038 0.000 0.411 22 K CA 1.861 58.138 56.287 -0.016 0.000 1.873 22 K CB -1.612 30.881 32.500 -0.011 0.000 0.794 22 K HN 0.453 nan 8.250 nan 0.000 1.246 23 G N -0.948 107.817 108.800 -0.058 0.000 2.482 23 G HA2 0.535 4.495 3.960 0.000 0.000 0.317 23 G HA3 0.535 4.495 3.960 0.000 0.000 0.317 23 G C 0.381 175.190 174.900 -0.152 0.000 1.241 23 G CA 0.279 45.316 45.100 -0.105 0.000 0.967 23 G HN 1.335 nan 8.290 nan 0.000 0.482 24 G N 1.151 109.793 108.800 -0.263 0.000 2.215 24 G HA2 -0.177 3.783 3.960 0.000 0.000 0.198 24 G HA3 -0.177 3.783 3.960 0.000 0.000 0.198 24 G C 0.416 175.144 174.900 -0.286 0.000 1.047 24 G CA 0.540 45.457 45.100 -0.306 0.000 0.747 24 G HN 1.018 nan 8.290 nan 0.000 0.495 25 D N -0.588 119.621 120.400 -0.319 0.000 2.349 25 D HA 0.206 4.846 4.640 0.000 0.000 0.214 25 D C 0.569 176.803 176.300 -0.111 0.000 1.063 25 D CA 0.350 54.252 54.000 -0.164 0.000 0.847 25 D CB -0.048 40.714 40.800 -0.063 0.000 0.933 25 D HN 0.706 nan 8.370 nan 0.000 0.513 26 Y N -1.971 118.253 120.300 -0.127 0.000 2.512 26 Y HA 0.548 5.098 4.550 0.000 0.000 0.348 26 Y C 0.892 176.607 175.900 -0.307 0.000 0.990 26 Y CA -1.847 56.093 58.100 -0.265 0.000 1.033 26 Y CB 0.555 38.964 38.460 -0.087 0.000 1.259 26 Y HN -0.315 nan 8.280 nan 0.000 0.461 27 V N 2.144 121.853 119.914 -0.342 0.000 2.301 27 V HA -0.172 3.948 4.120 0.000 0.000 0.220 27 V C 1.640 177.853 176.094 0.199 0.000 0.954 27 V CA 3.480 65.712 62.300 -0.113 0.000 1.009 27 V CB -1.281 30.456 31.823 -0.144 0.000 0.663 27 V HN 1.735 nan 8.190 nan 0.000 0.496 28 A N -2.658 120.278 122.820 0.193 0.000 2.996 28 A HA -0.209 4.111 4.320 0.000 0.000 0.257 28 A C 0.568 178.188 177.584 0.061 0.000 1.394 28 A CA 1.554 53.683 52.037 0.154 0.000 0.820 28 A CB -1.737 17.453 19.000 0.316 0.000 1.054 28 A HN 0.765 nan 8.150 nan 0.000 0.619 29 F N -3.210 116.700 119.950 -0.065 0.000 2.370 29 F HA 0.419 4.946 4.527 0.000 0.000 0.356 29 F C 1.519 177.381 175.800 0.104 0.000 0.820 29 F CA 0.859 58.735 58.000 -0.208 0.000 1.018 29 F CB -0.061 38.547 39.000 -0.652 0.000 1.050 29 F HN 0.682 nan 8.300 nan 0.000 0.646 30 G N -0.635 108.401 108.800 0.394 0.000 3.247 30 G HA2 0.296 4.256 3.960 0.000 0.000 0.226 30 G HA3 0.296 4.256 3.960 0.000 0.000 0.226 30 G C -0.366 174.625 174.900 0.152 0.000 1.220 30 G CA 0.088 45.401 45.100 0.356 0.000 0.875 30 G HN -0.061 nan 8.290 nan 0.000 0.606 31 D N -1.271 119.145 120.400 0.027 0.000 2.323 31 D HA 0.134 4.774 4.640 0.000 0.000 0.218 31 D C -0.304 175.850 176.300 -0.243 0.000 0.973 31 D CA 1.023 54.896 54.000 -0.211 0.000 0.890 31 D CB 0.679 41.197 40.800 -0.469 0.000 1.011 31 D HN 0.312 nan 8.370 nan 0.000 0.499 32 Y N -0.166 120.230 120.300 0.158 0.000 2.462 32 Y HA 0.550 5.100 4.550 0.000 0.000 0.346 32 Y C 0.566 176.565 175.900 0.164 0.000 0.976 32 Y CA -1.106 57.085 58.100 0.151 0.000 1.044 32 Y CB 2.712 41.240 38.460 0.115 0.000 1.230 32 Y HN -0.217 nan 8.280 nan 0.000 0.455 33 G N 1.854 110.855 108.800 0.335 0.000 2.574 33 G HA2 0.592 4.552 3.960 0.000 0.000 0.299 33 G HA3 0.592 4.552 3.960 0.000 0.000 0.299 33 G C -2.497 172.510 174.900 0.179 0.000 1.298 33 G CA -0.738 44.500 45.100 0.230 0.000 0.952 33 G HN 0.399 nan 8.290 nan 0.000 0.477 34 L N 1.359 122.691 121.223 0.182 0.000 2.313 34 L HA 0.790 5.130 4.340 0.000 0.000 0.283 34 L C -0.441 176.506 176.870 0.127 0.000 1.013 34 L CA -0.870 54.064 54.840 0.156 0.000 0.816 34 L CB 1.582 43.767 42.059 0.210 0.000 1.236 34 L HN 0.422 nan 8.230 nan 0.000 0.419 35 V N 4.754 124.718 119.914 0.083 0.000 2.960 35 V HA 0.914 5.034 4.120 0.000 0.000 0.315 35 V C -0.130 175.993 176.094 0.048 0.000 1.087 35 V CA -0.267 62.065 62.300 0.054 0.000 0.982 35 V CB 2.062 33.907 31.823 0.037 0.000 1.039 35 V HN 1.022 nan 8.190 nan 0.000 0.437 36 A N 4.625 127.467 122.820 0.037 0.000 2.304 36 A HA 0.655 4.975 4.320 0.000 0.000 0.301 36 A C 0.339 177.935 177.584 0.020 0.000 1.132 36 A CA -0.420 51.636 52.037 0.031 0.000 0.819 36 A CB 0.850 19.869 19.000 0.032 0.000 1.094 36 A HN 0.920 nan 8.150 nan 0.000 0.492 37 L N 0.089 121.320 121.223 0.013 0.000 2.672 37 L HA 0.222 4.562 4.340 0.000 0.000 0.236 37 L C 0.141 177.015 176.870 0.006 0.000 1.092 37 L CA 0.494 55.339 54.840 0.009 0.000 0.887 37 L CB -0.065 41.996 42.059 0.004 0.000 1.168 37 L HN 0.880 nan 8.230 nan 0.000 0.502 38 E N 0.678 120.881 120.200 0.005 0.000 2.308 38 E HA 0.390 4.740 4.350 0.000 0.000 0.275 38 E C -2.762 173.841 176.600 0.005 0.000 0.890 38 E CA -2.187 54.213 56.400 0.000 0.000 0.754 38 E CB 1.923 31.618 29.700 -0.009 0.000 1.207 38 E HN -0.215 nan 8.360 nan 0.000 0.426 39 P HA 0.253 nan 4.420 nan 0.000 0.270 39 P C -0.596 176.705 177.300 0.001 0.000 1.227 39 P CA 0.206 63.315 63.100 0.014 0.000 0.788 39 P CB 0.892 32.598 31.700 0.010 0.000 0.926 40 A N 0.260 123.099 122.820 0.032 0.000 2.437 40 A HA 0.438 4.758 4.320 0.000 0.000 0.296 40 A C -2.092 175.604 177.584 0.187 0.000 0.974 40 A CA -0.819 51.221 52.037 0.006 0.000 0.592 40 A CB -0.062 18.937 19.000 -0.001 0.000 1.405 40 A HN 0.368 nan 8.150 nan 0.000 0.478 41 W N 0.118 121.398 121.300 -0.033 0.000 2.478 41 W HA 0.684 5.344 4.660 0.000 0.000 0.318 41 W C -0.794 175.693 176.519 -0.054 0.000 1.062 41 W CA -1.182 56.137 57.345 -0.043 0.000 1.210 41 W CB 1.263 30.686 29.460 -0.062 0.000 1.325 41 W HN 0.437 nan 8.180 nan 0.000 0.496 42 I N 2.627 123.297 120.570 0.166 0.000 2.359 42 I HA 0.201 4.371 4.170 0.000 0.000 0.294 42 I C 0.995 177.141 176.117 0.047 0.000 0.987 42 I CA -0.665 60.691 61.300 0.092 0.000 1.225 42 I CB 1.166 39.218 38.000 0.086 0.000 1.366 42 I HN 0.304 nan 8.210 nan 0.000 0.466 43 T N 2.620 117.191 114.554 0.028 0.000 2.899 43 T HA 0.456 4.806 4.350 0.000 0.000 0.295 43 T C 1.349 176.059 174.700 0.016 0.000 1.033 43 T CA -0.167 61.931 62.100 -0.003 0.000 1.084 43 T CB 1.226 70.077 68.868 -0.028 0.000 0.979 43 T HN 0.643 nan 8.240 nan 0.000 0.532 44 A N 2.232 125.059 122.820 0.012 0.000 1.948 44 A HA -0.187 4.133 4.320 0.000 0.000 0.220 44 A C 2.505 180.117 177.584 0.046 0.000 1.177 44 A CA 1.838 53.888 52.037 0.021 0.000 0.636 44 A CB -0.813 18.206 19.000 0.031 0.000 0.815 44 A HN 0.945 nan 8.150 nan 0.000 0.449 45 Q N -0.270 119.554 119.800 0.038 0.000 2.083 45 Q HA -0.211 4.129 4.340 0.000 0.000 0.198 45 Q C 1.883 177.908 176.000 0.043 0.000 0.969 45 Q CA 1.641 57.468 55.803 0.039 0.000 0.838 45 Q CB -0.797 27.957 28.738 0.027 0.000 0.900 45 Q HN 0.824 nan 8.270 nan 0.000 0.436 46 Q N 0.481 120.306 119.800 0.041 0.000 2.181 46 Q HA -0.062 4.278 4.340 0.000 0.000 0.205 46 Q C 2.238 178.292 176.000 0.088 0.000 0.980 46 Q CA 1.137 56.970 55.803 0.049 0.000 0.862 46 Q CB -0.124 28.643 28.738 0.048 0.000 0.905 46 Q HN 0.403 nan 8.270 nan 0.000 0.429 47 I N 0.474 121.118 120.570 0.123 0.000 2.130 47 I HA -0.250 3.920 4.170 0.000 0.000 0.232 47 I C 2.405 178.635 176.117 0.188 0.000 1.064 47 I CA 1.311 62.745 61.300 0.223 0.000 1.338 47 I CB -0.235 37.869 38.000 0.174 0.000 1.084 47 I HN 0.166 nan 8.210 nan 0.000 0.404 48 E N 1.487 121.764 120.200 0.129 0.000 2.396 48 E HA -0.205 4.145 4.350 0.000 0.000 0.200 48 E C 1.621 178.256 176.600 0.057 0.000 1.023 48 E CA 1.503 57.962 56.400 0.098 0.000 0.857 48 E CB -0.009 29.737 29.700 0.078 0.000 0.775 48 E HN 0.469 nan 8.360 nan 0.000 0.525 49 A N 0.156 123.001 122.820 0.042 0.000 1.956 49 A HA 0.402 4.722 4.320 0.000 0.000 0.212 49 A C 2.324 179.892 177.584 -0.027 0.000 1.188 49 A CA 0.827 52.869 52.037 0.009 0.000 0.675 49 A CB -0.449 18.557 19.000 0.010 0.000 0.845 49 A HN 0.366 nan 8.150 nan 0.000 0.455 50 A N -0.297 122.497 122.820 -0.045 0.000 2.016 50 A HA -0.011 4.309 4.320 0.000 0.000 0.217 50 A C 2.183 179.629 177.584 -0.230 0.000 1.162 50 A CA 1.266 53.205 52.037 -0.163 0.000 0.662 50 A CB -0.385 18.470 19.000 -0.241 0.000 0.812 50 A HN 0.475 nan 8.150 nan 0.000 0.450 51 R N -0.173 120.272 120.500 -0.091 0.000 2.060 51 R HA -0.058 4.282 4.340 0.000 0.000 0.225 51 R C 2.004 178.273 176.300 -0.051 0.000 1.155 51 R CA 1.734 57.819 56.100 -0.024 0.000 0.930 51 R CB -0.702 29.683 30.300 0.142 0.000 0.829 51 R HN 0.223 nan 8.270 nan 0.000 0.433 52 V N 1.783 121.686 119.914 -0.017 0.000 2.226 52 V HA -0.382 3.738 4.120 0.000 0.000 0.254 52 V C 2.524 178.575 176.094 -0.072 0.000 1.065 52 V CA 2.402 64.685 62.300 -0.028 0.000 1.039 52 V CB -1.101 30.715 31.823 -0.012 0.000 0.653 52 V HN 0.669 nan 8.190 nan 0.000 0.450 53 A N -1.513 121.260 122.820 -0.079 0.000 2.104 53 A HA -0.363 3.957 4.320 0.000 0.000 0.223 53 A C 2.141 179.635 177.584 -0.151 0.000 1.164 53 A CA 2.860 54.840 52.037 -0.094 0.000 0.659 53 A CB -0.575 18.375 19.000 -0.083 0.000 0.808 53 A HN 0.607 nan 8.150 nan 0.000 0.465 54 M N -0.672 118.798 119.600 -0.217 0.000 2.134 54 M HA -0.063 4.417 4.480 0.000 0.000 0.262 54 M C 2.166 178.093 176.300 -0.622 0.000 1.076 54 M CA 1.780 56.848 55.300 -0.386 0.000 1.143 54 M CB -0.128 32.280 32.600 -0.320 0.000 1.346 54 M HN 0.427 nan 8.290 nan 0.000 0.421 55 V N -0.549 119.156 119.914 -0.349 0.000 2.490 55 V HA -0.197 3.923 4.120 0.000 0.000 0.250 55 V C 2.165 178.159 176.094 -0.167 0.000 1.061 55 V CA 1.516 63.683 62.300 -0.222 0.000 1.064 55 V CB -0.931 30.891 31.823 -0.002 0.000 0.670 55 V HN 0.430 nan 8.190 nan 0.000 0.461 56 R N -0.329 120.089 120.500 -0.136 0.000 2.120 56 R HA -0.125 4.215 4.340 0.000 0.000 0.234 56 R C 2.322 178.570 176.300 -0.087 0.000 1.123 56 R CA 1.748 57.801 56.100 -0.078 0.000 0.975 56 R CB -1.353 28.907 30.300 -0.065 0.000 0.866 56 R HN 0.837 nan 8.270 nan 0.000 0.446 57 H N 1.383 120.288 119.070 -0.275 0.000 2.269 57 H HA -0.140 4.416 4.556 0.000 0.000 0.299 57 H C 0.206 175.471 175.328 -0.104 0.000 1.058 57 H CA 1.481 57.390 56.048 -0.232 0.000 1.246 57 H CB -0.264 29.290 29.762 -0.347 0.000 1.376 57 H HN 0.081 nan 8.280 nan 0.000 0.503 58 F N 2.593 122.771 119.950 0.381 0.000 2.606 58 F HA 0.319 4.846 4.527 0.000 0.000 0.347 58 F C 0.350 176.207 175.800 0.094 0.000 1.207 58 F CA -1.236 56.909 58.000 0.242 0.000 1.306 58 F CB -1.114 38.041 39.000 0.258 0.000 1.657 58 F HN 0.018 nan 8.300 nan 0.000 0.606 59 R N 1.669 122.301 120.500 0.220 0.000 2.614 59 R HA 0.061 4.401 4.340 0.000 0.000 0.335 59 R C -0.122 176.274 176.300 0.160 0.000 0.859 59 R CA 0.004 56.192 56.100 0.147 0.000 1.123 59 R CB -0.378 29.960 30.300 0.063 0.000 0.887 59 R HN 0.712 nan 8.270 nan 0.000 0.407 60 R N 1.202 121.801 120.500 0.164 0.000 2.920 60 R HA -0.150 4.190 4.340 0.000 0.000 0.282 60 R C -0.047 176.305 176.300 0.087 0.000 0.954 60 R CA 0.578 56.741 56.100 0.107 0.000 0.659 60 R CB -1.796 28.543 30.300 0.064 0.000 1.559 60 R HN 1.026 nan 8.270 nan 0.000 0.443 61 G N -0.322 108.529 108.800 0.085 0.000 3.107 61 G HA2 0.722 4.682 3.960 0.000 0.000 0.233 61 G HA3 0.722 4.682 3.960 0.000 0.000 0.233 61 G C 0.488 175.271 174.900 -0.195 0.000 1.168 61 G CA -0.217 44.819 45.100 -0.107 0.000 0.801 61 G HN 0.430 nan 8.290 nan 0.000 0.605 62 G N -0.740 107.810 108.800 -0.417 0.000 2.378 62 G HA2 0.334 4.294 3.960 0.000 0.000 0.334 62 G HA3 0.334 4.294 3.960 0.000 0.000 0.334 62 G C -0.004 174.774 174.900 -0.204 0.000 1.339 62 G CA 0.084 44.995 45.100 -0.316 0.000 1.158 62 G HN 0.553 nan 8.290 nan 0.000 0.636 63 K N -0.571 119.696 120.400 -0.221 0.000 2.244 63 K HA 0.472 4.792 4.320 0.000 0.000 0.260 63 K C -0.518 175.881 176.600 -0.336 0.000 0.951 63 K CA -0.562 55.570 56.287 -0.258 0.000 0.826 63 K CB 0.980 33.266 32.500 -0.356 0.000 1.108 63 K HN 0.324 nan 8.250 nan 0.000 0.433 64 I N 4.291 124.753 120.570 -0.179 0.000 2.353 64 I HA 0.263 4.433 4.170 0.000 0.000 0.293 64 I C -0.705 175.338 176.117 -0.122 0.000 0.992 64 I CA -0.814 60.451 61.300 -0.058 0.000 1.268 64 I CB 0.731 38.817 38.000 0.142 0.000 1.387 64 I HN 0.431 nan 8.210 nan 0.000 0.478 65 F N 6.215 126.229 119.950 0.106 0.000 2.411 65 F HA 0.423 4.950 4.527 0.000 0.000 0.352 65 F C 0.358 176.102 175.800 -0.093 0.000 1.123 65 F CA -1.125 56.856 58.000 -0.032 0.000 1.044 65 F CB 1.206 40.141 39.000 -0.109 0.000 1.135 65 F HN 0.234 nan 8.300 nan 0.000 0.461 66 I N 1.066 121.654 120.570 0.030 0.000 2.287 66 I HA 0.525 4.695 4.170 0.000 0.000 0.290 66 I C 0.955 176.895 176.117 -0.294 0.000 1.069 66 I CA -0.634 60.531 61.300 -0.226 0.000 1.237 66 I CB 1.205 39.149 38.000 -0.094 0.000 1.418 66 I HN 0.508 nan 8.210 nan 0.000 0.481 67 R N 5.405 125.661 120.500 -0.405 0.000 2.236 67 R HA 0.289 4.629 4.340 0.000 0.000 0.208 67 R C 0.574 176.723 176.300 -0.253 0.000 1.036 67 R CA 0.693 56.588 56.100 -0.343 0.000 1.001 67 R CB -0.053 30.059 30.300 -0.313 0.000 0.896 67 R HN 0.893 nan 8.270 nan 0.000 0.464 68 I N -3.338 117.081 120.570 -0.250 0.000 2.707 68 I HA 0.498 4.668 4.170 0.000 0.000 0.309 68 I C -1.153 174.986 176.117 0.036 0.000 1.001 68 I CA -1.126 60.106 61.300 -0.113 0.000 1.129 68 I CB 1.755 39.681 38.000 -0.125 0.000 1.308 68 I HN -0.211 nan 8.210 nan 0.000 0.466 69 F N 5.696 125.573 119.950 -0.122 0.000 2.585 69 F HA 0.588 5.115 4.527 0.000 0.000 0.319 69 F C -2.673 173.082 175.800 -0.075 0.000 1.165 69 F CA -2.570 55.372 58.000 -0.097 0.000 0.949 69 F CB 2.119 41.059 39.000 -0.099 0.000 1.218 69 F HN 0.326 nan 8.300 nan 0.000 0.453 70 P HA 0.198 nan 4.420 nan 0.000 0.276 70 P C -0.745 176.107 177.300 -0.747 0.000 1.264 70 P CA 0.222 63.009 63.100 -0.522 0.000 0.769 70 P CB 1.138 32.634 31.700 -0.339 0.000 0.840 71 D N 1.761 121.928 120.400 -0.388 0.000 2.490 71 D HA 0.031 4.671 4.640 0.000 0.000 0.246 71 D C 0.142 176.411 176.300 -0.051 0.000 1.196 71 D CA -0.043 53.795 54.000 -0.270 0.000 0.812 71 D CB 0.200 40.911 40.800 -0.149 0.000 1.191 71 D HN 0.260 nan 8.370 nan 0.000 0.531 72 K N 1.762 122.115 120.400 -0.080 0.000 2.262 72 K HA 0.371 4.691 4.320 0.000 0.000 0.282 72 K C -2.738 173.822 176.600 -0.067 0.000 1.066 72 K CA -1.751 54.465 56.287 -0.118 0.000 0.901 72 K CB 1.345 33.638 32.500 -0.345 0.000 1.089 72 K HN -0.205 nan 8.250 nan 0.000 0.476 73 P HA -0.034 nan 4.420 nan 0.000 0.271 73 P C -1.555 175.624 177.300 -0.200 0.000 1.220 73 P CA -0.084 62.865 63.100 -0.251 0.000 0.768 73 P CB 0.242 31.858 31.700 -0.140 0.000 0.848 74 Y N 3.329 123.410 120.300 -0.365 0.000 2.341 74 Y HA 0.367 4.917 4.550 0.000 0.000 0.340 74 Y C -0.086 175.728 175.900 -0.143 0.000 0.997 74 Y CA -0.132 57.851 58.100 -0.195 0.000 1.149 74 Y CB 0.644 39.031 38.460 -0.122 0.000 1.171 74 Y HN 0.220 nan 8.280 nan 0.000 0.494 75 T N 6.636 120.888 114.554 -0.504 0.000 2.829 75 T HA 0.455 4.805 4.350 0.000 0.000 0.282 75 T C -1.135 173.229 174.700 -0.560 0.000 0.990 75 T CA -0.734 61.122 62.100 -0.406 0.000 1.028 75 T CB 0.787 69.517 68.868 -0.230 0.000 0.951 75 T HN 0.485 nan 8.240 nan 0.000 0.460 76 K N 2.581 122.774 120.400 -0.345 0.000 2.615 76 K HA 0.328 4.648 4.320 0.000 0.000 0.249 76 K C -0.854 175.668 176.600 -0.130 0.000 0.977 76 K CA -0.524 55.610 56.287 -0.254 0.000 0.833 76 K CB 0.988 33.368 32.500 -0.201 0.000 1.208 76 K HN 0.328 nan 8.250 nan 0.000 0.443 77 K N 4.245 124.586 120.400 -0.098 0.000 2.326 77 K HA 0.227 4.547 4.320 0.000 0.000 0.275 77 K C -2.086 174.489 176.600 -0.042 0.000 1.018 77 K CA -1.567 54.683 56.287 -0.061 0.000 0.962 77 K CB 0.335 32.806 32.500 -0.049 0.000 0.953 77 K HN 0.496 nan 8.250 nan 0.000 0.475 78 P HA -0.139 nan 4.420 nan 0.000 0.271 78 P C -0.407 176.884 177.300 -0.014 0.000 1.212 78 P CA 0.139 63.227 63.100 -0.019 0.000 0.788 78 P CB 0.429 32.119 31.700 -0.016 0.000 0.865 79 L N 1.527 122.746 121.223 -0.008 0.000 2.397 79 L HA 0.065 4.405 4.340 0.000 0.000 0.271 79 L C 0.410 177.277 176.870 -0.005 0.000 1.148 79 L CA -0.022 54.816 54.840 -0.004 0.000 0.825 79 L CB -0.197 41.863 42.059 0.000 0.000 1.117 79 L HN 0.561 nan 8.230 nan 0.000 0.456 80 E N 1.423 121.620 120.200 -0.005 0.000 2.393 80 E HA -0.178 4.172 4.350 0.000 0.000 0.169 80 E C -1.030 175.565 176.600 -0.007 0.000 1.591 80 E CA 0.411 56.808 56.400 -0.005 0.000 0.661 80 E CB -0.954 28.744 29.700 -0.003 0.000 1.097 80 E HN 0.375 nan 8.360 nan 0.000 0.356 81 V N -1.287 118.621 119.914 -0.009 0.000 3.012 81 V HA 0.621 4.741 4.120 0.000 0.000 0.307 81 V C 0.285 176.373 176.094 -0.011 0.000 1.166 81 V CA -1.241 61.053 62.300 -0.010 0.000 0.974 81 V CB 2.096 33.911 31.823 -0.013 0.000 1.040 81 V HN 0.305 nan 8.190 nan 0.000 0.428 82 R N 2.790 123.283 120.500 -0.010 0.000 2.668 82 R HA 0.519 4.859 4.340 0.000 0.000 0.268 82 R C 0.245 176.538 176.300 -0.013 0.000 1.232 82 R CA -0.813 55.281 56.100 -0.010 0.000 1.166 82 R CB 0.145 30.439 30.300 -0.009 0.000 1.179 82 R HN 0.676 nan 8.270 nan 0.000 0.606 83 M N -0.005 119.588 119.600 -0.012 0.000 1.878 83 M HA 0.147 4.627 4.480 0.000 0.000 0.236 83 M C 1.232 177.523 176.300 -0.014 0.000 1.315 83 M CA 0.482 55.773 55.300 -0.014 0.000 0.986 83 M CB -0.590 32.002 32.600 -0.013 0.000 1.324 83 M HN 0.863 nan 8.290 nan 0.000 0.474 84 G N 0.547 109.338 108.800 -0.016 0.000 2.622 84 G HA2 -0.311 3.649 3.960 0.000 0.000 0.272 84 G HA3 -0.311 3.649 3.960 0.000 0.000 0.272 84 G C -0.079 174.811 174.900 -0.016 0.000 1.308 84 G CA 0.528 45.619 45.100 -0.015 0.000 0.919 84 G HN 0.781 nan 8.290 nan 0.000 0.565 85 K N -1.357 119.034 120.400 -0.015 0.000 3.218 85 K HA 0.164 4.484 4.320 0.000 0.000 0.276 85 K C 1.283 177.873 176.600 -0.017 0.000 1.173 85 K CA 2.429 58.707 56.287 -0.014 0.000 0.812 85 K CB -1.491 31.001 32.500 -0.013 0.000 1.275 85 K HN 2.826 nan 8.250 nan 0.000 0.504 86 G N -0.569 108.220 108.800 -0.019 0.000 2.631 86 G HA2 -0.223 3.737 3.960 0.000 0.000 0.504 86 G HA3 -0.223 3.737 3.960 0.000 0.000 0.504 86 G C -1.116 173.768 174.900 -0.028 0.000 1.306 86 G CA -0.325 44.762 45.100 -0.022 0.000 0.897 86 G HN 0.258 nan 8.290 nan 0.000 0.520 87 K N 0.361 120.742 120.400 -0.032 0.000 2.185 87 K HA 0.588 4.908 4.320 0.000 0.000 0.269 87 K C 1.216 177.787 176.600 -0.049 0.000 0.987 87 K CA 0.078 56.340 56.287 -0.042 0.000 0.865 87 K CB 0.711 33.185 32.500 -0.043 0.000 1.090 87 K HN 1.233 nan 8.250 nan 0.000 0.450 88 G N 2.992 111.755 108.800 -0.062 0.000 2.794 88 G HA2 -0.146 3.814 3.960 0.000 0.000 0.249 88 G HA3 -0.146 3.814 3.960 0.000 0.000 0.249 88 G C -0.217 174.638 174.900 -0.076 0.000 1.236 88 G CA -0.454 44.604 45.100 -0.070 0.000 0.880 88 G HN 0.840 nan 8.290 nan 0.000 0.586 89 N N -1.777 116.880 118.700 -0.072 0.000 2.374 89 N HA 0.369 5.109 4.740 0.000 0.000 0.284 89 N C -0.340 175.106 175.510 -0.106 0.000 1.280 89 N CA -0.709 52.299 53.050 -0.069 0.000 0.963 89 N CB 0.285 38.743 38.487 -0.047 0.000 1.141 89 N HN 0.297 nan 8.380 nan 0.000 0.565 90 V N 0.176 120.027 119.914 -0.106 0.000 2.439 90 V HA 0.179 4.299 4.120 0.000 0.000 0.282 90 V C 1.018 177.031 176.094 -0.134 0.000 1.039 90 V CA -0.432 61.770 62.300 -0.164 0.000 0.913 90 V CB 1.297 32.992 31.823 -0.214 0.000 0.983 90 V HN 0.639 nan 8.190 nan 0.000 0.460 91 E N 2.331 122.464 120.200 -0.111 0.000 2.276 91 E HA 0.277 4.627 4.350 0.000 0.000 0.193 91 E C 0.833 177.439 176.600 0.009 0.000 0.983 91 E CA 0.969 57.376 56.400 0.011 0.000 0.861 91 E CB 1.138 30.940 29.700 0.170 0.000 0.817 91 E HN 0.987 nan 8.360 nan 0.000 0.485 92 G N -0.830 107.897 108.800 -0.122 0.000 2.360 92 G HA2 0.255 4.215 3.960 0.000 0.000 0.276 92 G HA3 0.255 4.215 3.960 0.000 0.000 0.276 92 G C -1.852 172.771 174.900 -0.461 0.000 1.256 92 G CA -0.876 44.118 45.100 -0.177 0.000 0.890 92 G HN 0.016 nan 8.290 nan 0.000 0.486 93 Y N -1.030 119.248 120.300 -0.035 0.000 2.545 93 Y HA 0.735 5.285 4.550 0.000 0.000 0.348 93 Y C 0.328 176.132 175.900 -0.159 0.000 1.002 93 Y CA -0.826 57.207 58.100 -0.112 0.000 1.039 93 Y CB 2.455 40.812 38.460 -0.171 0.000 1.271 93 Y HN 0.805 nan 8.280 nan 0.000 0.467 94 V N -1.181 118.689 119.914 -0.074 0.000 3.007 94 V HA 0.998 5.118 4.120 0.000 0.000 0.311 94 V C -0.820 175.166 176.094 -0.180 0.000 1.120 94 V CA -1.442 60.782 62.300 -0.127 0.000 0.980 94 V CB 1.574 33.319 31.823 -0.131 0.000 1.033 94 V HN 0.997 nan 8.190 nan 0.000 0.429 95 A N 2.433 125.189 122.820 -0.106 0.000 2.249 95 A HA 0.713 5.034 4.320 0.000 0.000 0.314 95 A C -0.113 177.457 177.584 -0.023 0.000 1.290 95 A CA -0.599 51.382 52.037 -0.093 0.000 0.893 95 A CB 0.725 19.686 19.000 -0.065 0.000 1.165 95 A HN 1.462 nan 8.150 nan 0.000 0.530 96 V N 4.031 123.916 119.914 -0.049 0.000 2.393 96 V HA 0.033 4.153 4.120 0.000 0.000 0.257 96 V C 0.208 176.350 176.094 0.079 0.000 1.040 96 V CA 0.099 62.440 62.300 0.069 0.000 1.097 96 V CB -0.082 31.760 31.823 0.031 0.000 1.101 96 V HN 0.506 nan 8.190 nan 0.000 0.479 97 V N 6.577 126.558 119.914 0.112 0.000 2.304 97 V HA 0.263 4.383 4.120 0.000 0.000 0.269 97 V C 0.607 176.737 176.094 0.061 0.000 1.036 97 V CA -0.702 61.637 62.300 0.064 0.000 0.840 97 V CB 0.526 32.385 31.823 0.059 0.000 1.036 97 V HN 0.779 nan 8.190 nan 0.000 0.466 98 K N 5.049 125.474 120.400 0.041 0.000 2.126 98 K HA 0.358 4.678 4.320 0.000 0.000 0.257 98 K C -2.509 174.102 176.600 0.019 0.000 1.007 98 K CA -1.721 54.586 56.287 0.033 0.000 0.928 98 K CB 0.558 33.074 32.500 0.026 0.000 1.013 98 K HN 0.300 nan 8.250 nan 0.000 0.473 99 P HA -0.044 nan 4.420 nan 0.000 0.261 99 P C 0.339 177.644 177.300 0.009 0.000 1.203 99 P CA 0.877 63.985 63.100 0.012 0.000 0.767 99 P CB 0.323 32.030 31.700 0.011 0.000 0.785 100 G N 2.466 111.271 108.800 0.008 0.000 2.231 100 G HA2 -0.208 3.752 3.960 0.000 0.000 0.206 100 G HA3 -0.208 3.752 3.960 0.000 0.000 0.206 100 G C 0.360 175.251 174.900 -0.014 0.000 0.996 100 G CA -0.402 44.700 45.100 0.005 0.000 0.645 100 G HN 0.675 nan 8.290 nan 0.000 0.498 101 R N 0.692 121.179 120.500 -0.021 0.000 2.643 101 R HA 0.522 4.862 4.340 0.000 0.000 0.270 101 R C 0.083 176.357 176.300 -0.043 0.000 1.061 101 R CA 0.045 56.116 56.100 -0.048 0.000 1.107 101 R CB 0.725 30.999 30.300 -0.044 0.000 0.999 101 R HN 0.133 nan 8.270 nan 0.000 0.460 102 V N 6.806 126.674 119.914 -0.077 0.000 2.383 102 V HA 0.137 4.257 4.120 0.000 0.000 0.275 102 V C 0.694 176.734 176.094 -0.091 0.000 1.036 102 V CA -0.173 62.091 62.300 -0.059 0.000 0.889 102 V CB 1.327 33.099 31.823 -0.086 0.000 0.985 102 V HN 0.937 nan 8.190 nan 0.000 0.459 103 M N 3.972 123.542 119.600 -0.049 0.000 2.412 103 M HA 0.325 4.805 4.480 0.000 0.000 0.263 103 M C -0.322 175.681 176.300 -0.495 0.000 1.122 103 M CA 1.494 56.654 55.300 -0.233 0.000 1.179 103 M CB 0.330 32.905 32.600 -0.041 0.000 1.335 103 M HN 0.445 nan 8.290 nan 0.000 0.465 104 F N 0.299 120.266 119.950 0.029 0.000 2.532 104 F HA 0.474 5.001 4.527 0.000 0.000 0.321 104 F C -0.446 175.419 175.800 0.108 0.000 1.089 104 F CA -1.056 56.983 58.000 0.065 0.000 0.926 104 F CB 1.394 40.432 39.000 0.062 0.000 1.168 104 F HN -0.112 nan 8.300 nan 0.000 0.459 105 E N 1.820 122.217 120.200 0.329 0.000 2.256 105 E HA 0.665 5.015 4.350 0.000 0.000 0.268 105 E C -1.547 175.272 176.600 0.365 0.000 0.877 105 E CA -0.974 55.638 56.400 0.354 0.000 0.757 105 E CB 2.997 32.927 29.700 0.383 0.000 1.183 105 E HN 0.437 nan 8.360 nan 0.000 0.418 106 V N -0.760 119.324 119.914 0.284 0.000 2.709 106 V HA 0.995 5.115 4.120 0.000 0.000 0.308 106 V C -0.745 175.406 176.094 0.096 0.000 1.062 106 V CA -0.758 61.636 62.300 0.157 0.000 0.901 106 V CB 1.508 33.459 31.823 0.212 0.000 1.003 106 V HN 0.735 nan 8.190 nan 0.000 0.425 107 A N 2.271 125.076 122.820 -0.025 0.000 2.498 107 A HA 0.968 5.288 4.320 0.000 0.000 0.298 107 A C 0.558 178.069 177.584 -0.123 0.000 1.075 107 A CA -0.309 51.700 52.037 -0.047 0.000 0.714 107 A CB 1.505 20.530 19.000 0.042 0.000 1.299 107 A HN 2.775 nan 8.150 nan 0.000 0.407 108 G N -0.580 108.150 108.800 -0.118 0.000 2.207 108 G HA2 0.211 4.171 3.960 0.000 0.000 0.216 108 G HA3 0.211 4.171 3.960 0.000 0.000 0.216 108 G C -0.259 174.534 174.900 -0.178 0.000 1.053 108 G CA 0.134 45.154 45.100 -0.132 0.000 0.764 108 G HN 1.820 nan 8.290 nan 0.000 0.495 109 V N -1.084 118.744 119.914 -0.144 0.000 3.178 109 V HA 0.817 4.937 4.120 0.000 0.000 0.302 109 V C 0.791 176.879 176.094 -0.010 0.000 1.262 109 V CA -0.439 61.780 62.300 -0.135 0.000 1.030 109 V CB 1.483 33.156 31.823 -0.250 0.000 1.074 109 V HN 1.121 nan 8.190 nan 0.000 0.438 110 T N -1.023 113.549 114.554 0.029 0.000 2.855 110 T HA 0.058 4.408 4.350 0.000 0.000 0.314 110 T C 1.082 175.888 174.700 0.177 0.000 1.077 110 T CA 1.033 63.184 62.100 0.085 0.000 1.095 110 T CB 0.827 69.742 68.868 0.078 0.000 0.987 110 T HN 0.985 nan 8.240 nan 0.000 0.546 111 E N 0.940 121.278 120.200 0.230 0.000 2.058 111 E HA -0.240 4.110 4.350 0.000 0.000 0.194 111 E C 1.861 178.533 176.600 0.120 0.000 0.997 111 E CA 1.703 58.311 56.400 0.347 0.000 0.801 111 E CB -0.189 29.657 29.700 0.245 0.000 0.746 111 E HN 0.911 nan 8.360 nan 0.000 0.450 112 E N 0.177 120.430 120.200 0.088 0.000 2.153 112 E HA -0.232 4.118 4.350 0.000 0.000 0.194 112 E C 2.015 178.667 176.600 0.087 0.000 0.988 112 E CA 0.940 57.376 56.400 0.060 0.000 0.811 112 E CB 0.007 29.747 29.700 0.066 0.000 0.746 112 E HN 0.385 nan 8.360 nan 0.000 0.466 113 Q N -0.729 119.147 119.800 0.126 0.000 2.369 113 Q HA -0.053 4.287 4.340 0.000 0.000 0.206 113 Q C 1.729 177.795 176.000 0.110 0.000 0.963 113 Q CA 0.804 56.708 55.803 0.169 0.000 0.894 113 Q CB 0.222 29.074 28.738 0.189 0.000 0.965 113 Q HN 0.316 nan 8.270 nan 0.000 0.475 114 A N 0.190 123.082 122.820 0.120 0.000 1.887 114 A HA -0.056 4.264 4.320 0.000 0.000 0.210 114 A C 1.924 179.508 177.584 0.000 0.000 1.221 114 A CA 0.380 52.499 52.037 0.136 0.000 0.635 114 A CB -0.165 19.041 19.000 0.344 0.000 0.881 114 A HN 0.187 nan 8.150 nan 0.000 0.456 115 M N -0.046 119.510 119.600 -0.073 0.000 2.146 115 M HA -0.212 4.268 4.480 0.000 0.000 0.256 115 M C 1.874 178.145 176.300 -0.050 0.000 1.075 115 M CA 2.119 57.361 55.300 -0.098 0.000 1.082 115 M CB -1.209 31.325 32.600 -0.110 0.000 1.355 115 M HN 0.585 nan 8.290 nan 0.000 0.402 116 E N 0.186 120.363 120.200 -0.039 0.000 2.021 116 E HA 0.055 4.405 4.350 0.000 0.000 0.189 116 E C 2.022 178.538 176.600 -0.140 0.000 0.980 116 E CA 1.598 57.985 56.400 -0.021 0.000 0.803 116 E CB -0.373 29.394 29.700 0.111 0.000 0.766 116 E HN 0.327 nan 8.360 nan 0.000 0.449 117 A N 0.939 123.520 122.820 -0.397 0.000 1.903 117 A HA -0.212 4.108 4.320 0.000 0.000 0.219 117 A C 2.368 179.824 177.584 -0.212 0.000 1.191 117 A CA 1.913 53.659 52.037 -0.485 0.000 0.638 117 A CB -0.961 17.797 19.000 -0.404 0.000 0.823 117 A HN 0.359 nan 8.150 nan 0.000 0.451 118 L N -1.588 119.571 121.223 -0.107 0.000 2.109 118 L HA -0.095 4.245 4.340 0.000 0.000 0.207 118 L C 2.738 179.560 176.870 -0.080 0.000 1.086 118 L CA 1.323 56.114 54.840 -0.081 0.000 0.760 118 L CB -0.499 41.555 42.059 -0.008 0.000 0.910 118 L HN 0.462 nan 8.230 nan 0.000 0.437 119 R N 0.654 121.127 120.500 -0.046 0.000 2.170 119 R HA -0.201 4.139 4.340 0.000 0.000 0.242 119 R C 2.079 178.418 176.300 0.066 0.000 1.145 119 R CA 1.382 57.481 56.100 -0.002 0.000 0.984 119 R CB 0.004 30.328 30.300 0.039 0.000 0.869 119 R HN 0.271 nan 8.270 nan 0.000 0.455 120 I N 0.403 120.990 120.570 0.029 0.000 2.333 120 I HA -0.078 4.092 4.170 0.000 0.000 0.246 120 I C 2.425 178.536 176.117 -0.010 0.000 1.106 120 I CA 1.116 62.450 61.300 0.058 0.000 1.411 120 I CB -1.569 36.431 38.000 0.001 0.000 1.082 120 I HN 0.166 nan 8.210 nan 0.000 0.420 121 A N 0.976 123.719 122.820 -0.129 0.000 2.121 121 A HA 0.018 4.338 4.320 0.000 0.000 0.218 121 A C 2.365 179.845 177.584 -0.174 0.000 1.154 121 A CA 1.436 53.334 52.037 -0.231 0.000 0.679 121 A CB -1.123 17.594 19.000 -0.472 0.000 0.795 121 A HN 0.439 nan 8.150 nan 0.000 0.458 122 G N -2.369 106.348 108.800 -0.139 0.000 2.572 122 G HA2 -0.085 3.875 3.960 0.000 0.000 0.216 122 G HA3 -0.085 3.875 3.960 0.000 0.000 0.216 122 G C 1.338 176.108 174.900 -0.217 0.000 1.133 122 G CA 0.600 45.599 45.100 -0.168 0.000 0.791 122 G HN 0.659 nan 8.290 nan 0.000 0.538 123 H N 0.098 119.136 119.070 -0.053 0.000 2.562 123 H HA 0.150 4.706 4.556 0.000 0.000 0.267 123 H C 1.593 176.897 175.328 -0.040 0.000 0.959 123 H CA 0.587 56.612 56.048 -0.039 0.000 1.204 123 H CB 0.614 30.354 29.762 -0.037 0.000 1.430 123 H HN 0.187 nan 8.280 nan 0.000 0.545 124 K N 0.668 121.091 120.400 0.039 0.000 2.404 124 K HA 0.200 4.520 4.320 0.000 0.000 0.194 124 K C 0.547 177.146 176.600 -0.001 0.000 1.023 124 K CA 0.045 56.338 56.287 0.009 0.000 1.094 124 K CB 0.831 33.315 32.500 -0.026 0.000 0.841 124 K HN 0.186 nan 8.250 nan 0.000 0.523 125 L N 3.186 124.402 121.223 -0.012 0.000 2.309 125 L HA 0.215 4.555 4.340 0.000 0.000 0.282 125 L C -1.367 175.501 176.870 -0.002 0.000 1.036 125 L CA -1.787 53.053 54.840 -0.000 0.000 0.806 125 L CB 1.589 43.650 42.059 0.003 0.000 1.220 125 L HN -0.166 nan 8.230 nan 0.000 0.429 126 P HA -0.028 nan 4.420 nan 0.000 0.261 126 P C -0.227 177.068 177.300 -0.009 0.000 1.297 126 P CA 0.879 63.978 63.100 -0.003 0.000 0.757 126 P CB -0.146 31.553 31.700 -0.002 0.000 1.149 127 I N -4.805 115.758 120.570 -0.011 0.000 3.486 127 I HA 0.517 4.687 4.170 0.000 0.000 0.316 127 I C -1.258 174.839 176.117 -0.033 0.000 1.230 127 I CA -1.817 59.473 61.300 -0.017 0.000 0.948 127 I CB 1.760 39.758 38.000 -0.003 0.000 1.340 127 I HN -0.456 nan 8.210 nan 0.000 0.474 128 K N 1.177 121.560 120.400 -0.028 0.000 2.130 128 K HA 0.594 4.914 4.320 0.000 0.000 0.268 128 K C -0.558 176.025 176.600 -0.027 0.000 0.983 128 K CA -0.425 55.839 56.287 -0.038 0.000 0.893 128 K CB 1.846 34.331 32.500 -0.025 0.000 1.066 128 K HN 0.808 nan 8.250 nan 0.000 0.450 129 T N -0.860 113.669 114.554 -0.041 0.000 2.676 129 T HA 0.587 4.937 4.350 0.000 0.000 0.269 129 T C -0.939 173.754 174.700 -0.012 0.000 0.952 129 T CA -0.974 61.115 62.100 -0.019 0.000 1.040 129 T CB 1.721 70.573 68.868 -0.027 0.000 1.352 129 T HN 0.526 nan 8.240 nan 0.000 0.554 130 K N -0.192 120.212 120.400 0.006 0.000 2.598 130 K HA 0.519 4.839 4.320 0.000 0.000 0.271 130 K C -1.896 174.724 176.600 0.033 0.000 0.947 130 K CA -0.809 55.487 56.287 0.015 0.000 0.854 130 K CB 1.778 34.294 32.500 0.027 0.000 1.401 130 K HN 0.742 nan 8.250 nan 0.000 0.415 131 I N 3.286 123.872 120.570 0.026 0.000 2.607 131 I HA 0.581 4.751 4.170 0.000 0.000 0.305 131 I C 0.070 176.230 176.117 0.072 0.000 0.995 131 I CA -1.208 60.116 61.300 0.040 0.000 1.148 131 I CB 1.732 39.724 38.000 -0.013 0.000 1.323 131 I HN 0.476 nan 8.210 nan 0.000 0.461 132 V N 1.667 121.664 119.914 0.138 0.000 3.167 132 V HA 0.607 4.727 4.120 0.000 0.000 0.310 132 V C -0.059 176.259 176.094 0.372 0.000 1.207 132 V CA -0.770 61.667 62.300 0.230 0.000 1.059 132 V CB 2.181 34.181 31.823 0.296 0.000 1.079 132 V HN 0.882 nan 8.190 nan 0.000 0.446 133 R N -0.375 120.371 120.500 0.409 0.000 1.741 133 R HA 0.556 4.896 4.340 0.000 0.000 0.135 133 R C 0.818 177.380 176.300 0.437 0.000 2.034 133 R CA -0.097 56.284 56.100 0.468 0.000 1.732 133 R CB 0.418 30.888 30.300 0.284 0.000 1.201 133 R HN 0.736 nan 8.270 nan 0.000 0.485 134 R N 0.411 121.014 120.500 0.170 0.000 2.438 134 R HA 0.023 4.363 4.340 0.000 0.000 0.265 134 R C -0.295 175.790 176.300 -0.358 0.000 0.657 134 R CA 0.210 56.370 56.100 0.099 0.000 0.893 134 R CB 0.257 30.631 30.300 0.125 0.000 1.546 134 R HN 0.591 nan 8.270 nan 0.000 0.518 135 D N 1.189 121.210 120.400 -0.632 0.000 1.390 135 D HA -0.175 4.465 4.640 0.000 0.000 0.331 135 D C 1.222 177.250 176.300 -0.454 0.000 1.425 135 D CA 0.824 54.533 54.000 -0.485 0.000 1.163 135 D CB -0.277 40.292 40.800 -0.384 0.000 2.244 135 D HN 0.011 nan 8.370 nan 0.000 0.709 136 A N -0.621 121.968 122.820 -0.384 0.000 2.292 136 A HA -0.117 4.203 4.320 0.000 0.000 0.209 136 A C 0.480 178.041 177.584 -0.038 0.000 1.209 136 A CA 0.139 52.080 52.037 -0.160 0.000 0.746 136 A CB -1.708 17.253 19.000 -0.066 0.000 0.764 136 A HN 0.425 nan 8.150 nan 0.000 0.492 137 Y N 1.239 121.529 120.300 -0.017 0.000 2.573 137 Y HA 0.160 4.710 4.550 0.000 0.000 0.346 137 Y C -0.293 175.515 175.900 -0.154 0.000 1.198 137 Y CA -0.663 57.399 58.100 -0.064 0.000 1.627 137 Y CB 0.103 38.566 38.460 0.006 0.000 1.457 137 Y HN 0.350 nan 8.280 nan 0.000 0.483 138 D N 2.695 123.052 120.400 -0.072 0.000 3.118 138 D HA 0.060 4.700 4.640 0.000 0.000 0.286 138 D C -0.189 176.006 176.300 -0.176 0.000 1.255 138 D CA -0.149 53.776 54.000 -0.125 0.000 0.748 138 D CB 0.730 41.487 40.800 -0.071 0.000 1.332 138 D HN 0.515 nan 8.370 nan 0.000 0.575 139 E N 0.656 120.649 120.200 -0.345 0.000 2.423 139 E HA 0.480 4.830 4.350 0.000 0.000 0.198 139 E C 0.086 176.565 176.600 -0.202 0.000 1.038 139 E CA -0.170 56.064 56.400 -0.276 0.000 1.011 139 E CB 0.888 30.369 29.700 -0.365 0.000 1.118 139 E HN 0.490 nan 8.360 nan 0.000 0.451 140 A N 0.000 122.716 122.820 -0.173 0.000 2.254 140 A HA 0.000 4.320 4.320 0.000 0.000 0.244 140 A CA 0.000 51.971 52.037 -0.110 0.000 0.836 140 A CB 0.000 18.940 19.000 -0.100 0.000 0.831 140 A HN 0.000 nan 8.150 nan 0.000 0.486