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 2qov_1_M DATA FIRST_RESID 1 DATA SEQUENCE MLQPKRTKFR KMHKGRNRGL AQGTDVSFGS FGLKAVGRGR LTARQIEAAR DATA SEQUENCE RAMTRAVKRQ GKIWIRVFPD KPITEKPLAV RMGKGKGNVE YWVALIQPGK DATA SEQUENCE VLYEMDGVPE ELAREAFKLA AAKLPIKTTF VTKTVM 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 0.000 176.324 176.300 0.041 0.000 1.140 1 M CA 0.000 55.324 55.300 0.040 0.000 0.988 1 M CB 0.000 32.619 32.600 0.032 0.000 1.302 2 L N 4.762 126.001 121.223 0.026 0.000 2.513 2 L HA 0.412 4.752 4.340 0.000 0.000 0.256 2 L C -1.043 175.761 176.870 -0.110 0.000 1.163 2 L CA 0.310 55.161 54.840 0.018 0.000 0.895 2 L CB 0.953 43.047 42.059 0.059 0.000 1.076 2 L HN 0.759 nan 8.230 nan 0.000 0.491 3 Q N 1.729 121.399 119.800 -0.216 0.000 2.738 3 Q HA 0.798 5.138 4.340 0.000 0.000 0.301 3 Q C -2.850 172.844 176.000 -0.511 0.000 0.901 3 Q CA -1.790 53.694 55.803 -0.531 0.000 0.756 3 Q CB 0.898 29.306 28.738 -0.549 0.000 1.463 3 Q HN 0.120 nan 8.270 nan 0.000 0.432 4 P HA 0.102 nan 4.420 nan 0.000 0.269 4 P C -0.274 176.848 177.300 -0.298 0.000 1.215 4 P CA -0.377 62.473 63.100 -0.417 0.000 0.780 4 P CB 0.590 31.953 31.700 -0.563 0.000 0.898 5 K N 1.117 121.432 120.400 -0.141 0.000 2.352 5 K HA 0.139 4.459 4.320 0.000 0.000 0.194 5 K C 0.336 176.881 176.600 -0.092 0.000 1.038 5 K CA 0.512 56.741 56.287 -0.096 0.000 1.023 5 K CB 0.401 32.874 32.500 -0.044 0.000 0.840 5 K HN 0.369 nan 8.250 nan 0.000 0.519 6 R N 0.988 121.419 120.500 -0.114 0.000 2.879 6 R HA 0.057 4.397 4.340 0.000 0.000 0.291 6 R C -1.416 174.815 176.300 -0.115 0.000 1.246 6 R CA 0.026 56.070 56.100 -0.093 0.000 1.083 6 R CB 0.707 30.967 30.300 -0.068 0.000 1.274 6 R HN 0.008 nan 8.270 nan 0.000 0.393 7 T N 0.402 114.891 114.554 -0.107 0.000 2.799 7 T HA 0.188 4.538 4.350 0.000 0.000 0.286 7 T C 1.108 175.717 174.700 -0.152 0.000 0.973 7 T CA -0.836 61.202 62.100 -0.103 0.000 1.035 7 T CB 2.097 70.962 68.868 -0.004 0.000 0.932 7 T HN 0.469 nan 8.240 nan 0.000 0.469 8 K N 1.432 121.643 120.400 -0.316 0.000 2.113 8 K HA 0.005 4.325 4.320 0.000 0.000 0.208 8 K C -0.462 175.675 176.600 -0.771 0.000 1.047 8 K CA 1.320 57.206 56.287 -0.669 0.000 0.928 8 K CB -0.268 31.581 32.500 -1.086 0.000 0.716 8 K HN 0.693 nan 8.250 nan 0.000 0.446 9 F N -0.344 119.629 119.950 0.038 0.000 2.547 9 F HA 0.446 4.973 4.527 0.000 0.000 0.316 9 F C 0.927 176.771 175.800 0.074 0.000 1.121 9 F CA -1.214 56.809 58.000 0.038 0.000 0.911 9 F CB 1.546 40.553 39.000 0.012 0.000 1.179 9 F HN -0.340 nan 8.300 nan 0.000 0.443 10 R N 1.441 122.081 120.500 0.233 0.000 2.094 10 R HA -0.091 4.249 4.340 0.000 0.000 0.239 10 R C 0.028 176.416 176.300 0.146 0.000 1.137 10 R CA 1.443 57.648 56.100 0.175 0.000 0.943 10 R CB -0.157 30.209 30.300 0.110 0.000 0.850 10 R HN 0.640 nan 8.270 nan 0.000 0.433 11 K N -0.530 119.933 120.400 0.106 0.000 2.281 11 K HA 0.472 4.792 4.320 0.000 0.000 0.242 11 K C -0.393 176.236 176.600 0.048 0.000 0.971 11 K CA -0.504 55.805 56.287 0.036 0.000 0.834 11 K CB 2.369 34.867 32.500 -0.003 0.000 1.181 11 K HN -0.105 nan 8.250 nan 0.000 0.435 12 M N 0.653 120.266 119.600 0.021 0.000 2.550 12 M HA 0.291 4.771 4.480 0.000 0.000 0.292 12 M C -0.599 175.733 176.300 0.054 0.000 1.221 12 M CA -0.575 54.729 55.300 0.008 0.000 0.873 12 M CB 1.929 34.570 32.600 0.068 0.000 1.727 12 M HN 0.671 nan 8.290 nan 0.000 0.459 13 H N 0.714 119.783 119.070 -0.001 0.000 2.540 13 H HA -0.031 4.525 4.556 0.000 0.000 0.383 13 H C 0.618 175.940 175.328 -0.009 0.000 1.859 13 H CA 0.338 56.379 56.048 -0.012 0.000 1.451 13 H CB 0.670 30.426 29.762 -0.010 0.000 1.584 13 H HN 0.576 nan 8.280 nan 0.000 0.575 14 K N 0.123 120.594 120.400 0.120 0.000 1.967 14 K HA 0.012 4.332 4.320 0.000 0.000 0.212 14 K C 0.286 176.924 176.600 0.063 0.000 1.044 14 K CA 1.156 57.474 56.287 0.050 0.000 0.942 14 K CB -0.335 32.170 32.500 0.008 0.000 0.726 14 K HN 0.866 nan 8.250 nan 0.000 0.440 15 G N 0.136 108.974 108.800 0.064 0.000 2.712 15 G HA2 -0.169 3.791 3.960 0.000 0.000 0.686 15 G HA3 -0.169 3.791 3.960 0.000 0.000 0.686 15 G C -1.344 173.583 174.900 0.044 0.000 1.321 15 G CA -0.286 44.851 45.100 0.062 0.000 0.813 15 G HN 0.405 nan 8.290 nan 0.000 0.599 16 R N 0.401 120.926 120.500 0.042 0.000 2.668 16 R HA 0.386 4.726 4.340 0.000 0.000 0.272 16 R C -0.133 176.188 176.300 0.035 0.000 1.019 16 R CA -1.037 55.084 56.100 0.034 0.000 0.894 16 R CB 1.712 32.027 30.300 0.025 0.000 1.228 16 R HN 0.644 nan 8.270 nan 0.000 0.460 17 N N 0.787 119.507 118.700 0.033 0.000 2.493 17 N HA 0.276 5.016 4.740 0.000 0.000 0.275 17 N C 0.170 175.695 175.510 0.026 0.000 1.186 17 N CA -0.560 52.510 53.050 0.032 0.000 0.978 17 N CB 0.913 39.420 38.487 0.033 0.000 1.184 17 N HN 0.197 nan 8.380 nan 0.000 0.487 18 R N 0.665 121.180 120.500 0.025 0.000 2.566 18 R HA 0.242 4.582 4.340 0.000 0.000 0.388 18 R C 0.511 176.822 176.300 0.018 0.000 0.989 18 R CA -0.331 55.781 56.100 0.020 0.000 1.164 18 R CB 0.088 30.399 30.300 0.019 0.000 1.459 18 R HN 0.945 nan 8.270 nan 0.000 0.553 19 G N 1.741 110.553 108.800 0.021 0.000 2.752 19 G HA2 -0.244 3.716 3.960 0.000 0.000 0.234 19 G HA3 -0.244 3.716 3.960 0.000 0.000 0.234 19 G C -0.544 174.365 174.900 0.016 0.000 1.367 19 G CA -0.495 44.616 45.100 0.019 0.000 0.879 19 G HN 0.160 nan 8.290 nan 0.000 0.563 20 L N -2.424 118.806 121.223 0.013 0.000 3.244 20 L HA 0.007 4.347 4.340 0.000 0.000 0.589 20 L C 1.470 178.345 176.870 0.009 0.000 1.005 20 L CA 1.098 55.943 54.840 0.009 0.000 1.258 20 L CB -2.624 39.439 42.059 0.006 0.000 1.311 20 L HN 2.376 nan 8.230 nan 0.000 0.677 21 A N 3.893 126.718 122.820 0.008 0.000 2.256 21 A HA 0.509 4.829 4.320 0.000 0.000 0.276 21 A C 1.196 178.780 177.584 0.000 0.000 1.259 21 A CA 0.299 52.341 52.037 0.008 0.000 0.813 21 A CB 0.351 19.356 19.000 0.008 0.000 1.200 21 A HN 0.738 nan 8.150 nan 0.000 0.506 22 Q N -0.882 118.917 119.800 -0.002 0.000 2.481 22 Q HA 0.108 4.448 4.340 0.000 0.000 0.219 22 Q C 1.361 177.348 176.000 -0.022 0.000 0.920 22 Q CA 1.054 56.850 55.803 -0.010 0.000 0.915 22 Q CB -0.455 28.279 28.738 -0.007 0.000 1.057 22 Q HN 0.843 nan 8.270 nan 0.000 0.581 23 G N 2.079 110.867 108.800 -0.021 0.000 3.102 23 G HA2 0.197 4.157 3.960 0.000 0.000 0.264 23 G HA3 0.197 4.157 3.960 0.000 0.000 0.264 23 G C 0.487 175.364 174.900 -0.038 0.000 0.788 23 G CA 0.110 45.189 45.100 -0.036 0.000 2.029 23 G HN 0.094 nan 8.290 nan 0.000 0.608 24 T N 1.545 116.075 114.554 -0.041 0.000 2.571 24 T HA -0.109 4.241 4.350 0.000 0.000 0.225 24 T C 1.233 175.900 174.700 -0.056 0.000 1.319 24 T CA 0.983 63.059 62.100 -0.041 0.000 1.602 24 T CB -0.212 68.633 68.868 -0.037 0.000 0.979 24 T HN 0.646 nan 8.240 nan 0.000 0.379 25 D N 2.866 123.227 120.400 -0.066 0.000 2.419 25 D HA 0.148 4.788 4.640 0.000 0.000 0.236 25 D C 0.762 177.000 176.300 -0.104 0.000 1.165 25 D CA -0.319 53.632 54.000 -0.082 0.000 0.882 25 D CB 0.451 41.203 40.800 -0.080 0.000 1.201 25 D HN 0.375 nan 8.370 nan 0.000 0.443 26 V N -0.956 118.888 119.914 -0.118 0.000 3.139 26 V HA 0.226 4.346 4.120 0.000 0.000 0.307 26 V C 0.349 176.324 176.094 -0.199 0.000 1.095 26 V CA -0.201 62.015 62.300 -0.140 0.000 1.160 26 V CB 1.007 32.745 31.823 -0.142 0.000 1.003 26 V HN 0.609 nan 8.190 nan 0.000 0.489 27 S N 2.732 118.264 115.700 -0.281 0.000 2.828 27 S HA 0.555 5.025 4.470 0.000 0.000 0.240 27 S C -0.495 173.598 174.600 -0.846 0.000 0.912 27 S CA -0.153 57.763 58.200 -0.474 0.000 1.100 27 S CB -0.087 62.818 63.200 -0.492 0.000 1.271 27 S HN 0.797 nan 8.310 nan 0.000 0.476 28 F N -0.152 119.486 119.950 -0.520 0.000 1.759 28 F HA 0.348 4.875 4.527 0.000 0.000 0.239 28 F C 1.846 177.198 175.800 -0.745 0.000 1.234 28 F CA 0.413 57.876 58.000 -0.895 0.000 1.313 28 F CB -0.489 37.446 39.000 -1.776 0.000 1.912 28 F HN 0.297 nan 8.300 nan 0.000 0.254 29 G N -0.282 108.301 108.800 -0.362 0.000 2.964 29 G HA2 0.353 4.313 3.960 0.000 0.000 0.191 29 G HA3 0.353 4.313 3.960 0.000 0.000 0.191 29 G C 0.892 175.687 174.900 -0.175 0.000 1.978 29 G CA 1.156 46.262 45.100 0.010 0.000 0.861 29 G HN 0.496 nan 8.290 nan 0.000 0.584 30 S N -2.328 113.171 115.700 -0.334 0.000 2.227 30 S HA 0.371 4.841 4.470 0.000 0.000 0.267 30 S C 0.232 174.526 174.600 -0.510 0.000 0.987 30 S CA -0.392 57.473 58.200 -0.558 0.000 1.448 30 S CB -0.023 62.618 63.200 -0.931 0.000 1.118 30 S HN 0.285 nan 8.310 nan 0.000 0.555 31 F N 0.983 120.921 119.950 -0.020 0.000 2.979 31 F HA 0.903 5.430 4.527 0.000 0.000 0.370 31 F C 1.423 176.999 175.800 -0.374 0.000 1.320 31 F CA -0.381 57.444 58.000 -0.291 0.000 1.095 31 F CB 0.605 39.617 39.000 0.019 0.000 1.553 31 F HN 0.432 nan 8.300 nan 0.000 0.493 32 G N -0.014 108.355 108.800 -0.719 0.000 2.061 32 G HA2 0.177 4.137 3.960 0.000 0.000 0.059 32 G HA3 0.177 4.137 3.960 0.000 0.000 0.059 32 G C -1.847 172.504 174.900 -0.914 0.000 1.013 32 G CA -0.681 43.855 45.100 -0.940 0.000 1.185 32 G HN 0.577 nan 8.290 nan 0.000 0.410 33 L N -0.139 120.902 121.223 -0.303 0.000 2.643 33 L HA 0.585 4.925 4.340 0.000 0.000 0.256 33 L C -1.401 175.449 176.870 -0.033 0.000 0.931 33 L CA -0.887 53.894 54.840 -0.098 0.000 0.895 33 L CB 2.531 44.647 42.059 0.095 0.000 1.430 33 L HN 0.548 nan 8.230 nan 0.000 0.419 34 K N 0.942 121.335 120.400 -0.012 0.000 2.206 34 K HA 0.665 4.985 4.320 0.000 0.000 0.264 34 K C 0.564 177.181 176.600 0.028 0.000 0.967 34 K CA 0.330 56.615 56.287 -0.003 0.000 0.844 34 K CB 1.925 34.417 32.500 -0.014 0.000 1.099 34 K HN 0.595 nan 8.250 nan 0.000 0.441 35 A N 2.912 125.749 122.820 0.028 0.000 1.870 35 A HA -0.227 4.093 4.320 0.000 0.000 0.219 35 A C 1.305 178.912 177.584 0.038 0.000 1.224 35 A CA 2.842 54.902 52.037 0.038 0.000 0.650 35 A CB -0.776 18.242 19.000 0.030 0.000 0.836 35 A HN 0.884 nan 8.150 nan 0.000 0.454 36 V N -3.442 116.489 119.914 0.029 0.000 0.473 36 V HA -0.309 3.811 4.120 0.000 0.000 0.092 36 V C 1.532 177.643 176.094 0.028 0.000 2.433 36 V CA 2.222 64.539 62.300 0.028 0.000 3.661 36 V CB -2.035 29.809 31.823 0.035 0.000 0.941 36 V HN 1.394 nan 8.190 nan 0.000 0.987 37 G N -0.676 108.143 108.800 0.032 0.000 2.857 37 G HA2 0.736 4.696 3.960 0.000 0.000 0.217 37 G HA3 0.736 4.696 3.960 0.000 0.000 0.217 37 G C -0.393 174.524 174.900 0.030 0.000 1.357 37 G CA -0.166 44.952 45.100 0.030 0.000 1.033 37 G HN 0.468 nan 8.290 nan 0.000 0.571 38 R N -2.238 118.280 120.500 0.030 0.000 3.228 38 R HA 0.709 5.049 4.340 0.000 0.000 0.229 38 R C 0.307 176.627 176.300 0.033 0.000 1.583 38 R CA 0.313 56.431 56.100 0.030 0.000 1.035 38 R CB 1.380 31.696 30.300 0.027 0.000 1.696 38 R HN 1.205 nan 8.270 nan 0.000 0.523 39 G N 0.094 108.915 108.800 0.035 0.000 2.378 39 G HA2 -0.105 3.855 3.960 0.000 0.000 0.198 39 G HA3 -0.105 3.855 3.960 0.000 0.000 0.198 39 G C -1.556 173.370 174.900 0.043 0.000 1.223 39 G CA -0.433 44.689 45.100 0.037 0.000 1.088 39 G HN 0.675 nan 8.290 nan 0.000 0.530 40 R N -1.349 119.177 120.500 0.043 0.000 2.710 40 R HA 0.737 5.077 4.340 0.000 0.000 0.270 40 R C -1.199 175.123 176.300 0.037 0.000 1.021 40 R CA -1.149 54.981 56.100 0.050 0.000 0.889 40 R CB 1.268 31.608 30.300 0.066 0.000 1.243 40 R HN 0.553 nan 8.270 nan 0.000 0.464 41 L N 1.516 122.765 121.223 0.043 0.000 2.272 41 L HA 0.347 4.687 4.340 0.000 0.000 0.289 41 L C 0.396 177.267 176.870 0.002 0.000 1.032 41 L CA -0.806 54.052 54.840 0.030 0.000 0.810 41 L CB 2.033 44.122 42.059 0.050 0.000 1.205 41 L HN 0.833 nan 8.230 nan 0.000 0.422 42 T N 1.585 116.099 114.554 -0.066 0.000 3.427 42 T HA 0.019 4.369 4.350 0.000 0.000 0.256 42 T C 1.520 176.177 174.700 -0.073 0.000 1.172 42 T CA 0.673 62.663 62.100 -0.184 0.000 1.018 42 T CB -0.144 68.553 68.868 -0.284 0.000 0.981 42 T HN 0.866 nan 8.240 nan 0.000 0.555 43 A N 2.291 125.118 122.820 0.011 0.000 1.271 43 A HA -0.456 3.864 4.320 0.000 0.000 0.306 43 A C 1.821 179.432 177.584 0.045 0.000 1.266 43 A CA 2.512 54.576 52.037 0.045 0.000 1.093 43 A CB -1.830 17.218 19.000 0.079 0.000 1.471 43 A HN 0.576 nan 8.150 nan 0.000 0.723 44 R N 0.891 121.409 120.500 0.030 0.000 2.133 44 R HA -0.294 4.046 4.340 0.000 0.000 0.247 44 R C 2.443 178.761 176.300 0.030 0.000 1.151 44 R CA 2.659 58.778 56.100 0.030 0.000 0.971 44 R CB -0.532 29.776 30.300 0.013 0.000 0.866 44 R HN 0.935 nan 8.270 nan 0.000 0.447 45 Q N 0.714 120.522 119.800 0.013 0.000 2.123 45 Q HA -0.143 4.197 4.340 0.000 0.000 0.199 45 Q C 2.298 178.345 176.000 0.079 0.000 0.966 45 Q CA 1.658 57.478 55.803 0.028 0.000 0.845 45 Q CB -0.653 28.088 28.738 0.005 0.000 0.907 45 Q HN 0.692 nan 8.270 nan 0.000 0.439 46 I N -1.054 119.577 120.570 0.102 0.000 2.439 46 I HA -0.101 4.069 4.170 0.000 0.000 0.251 46 I C 2.288 178.533 176.117 0.215 0.000 1.139 46 I CA 1.333 62.745 61.300 0.186 0.000 1.438 46 I CB -0.164 37.920 38.000 0.141 0.000 1.085 46 I HN 0.100 nan 8.210 nan 0.000 0.427 47 E N 1.722 122.003 120.200 0.136 0.000 2.150 47 E HA -0.153 4.197 4.350 0.000 0.000 0.193 47 E C 2.227 178.886 176.600 0.099 0.000 0.985 47 E CA 1.300 57.772 56.400 0.121 0.000 0.814 47 E CB 0.070 29.820 29.700 0.083 0.000 0.752 47 E HN 0.682 nan 8.360 nan 0.000 0.466 48 A N 1.155 124.023 122.820 0.079 0.000 1.898 48 A HA -0.033 4.287 4.320 0.000 0.000 0.216 48 A C 2.424 180.032 177.584 0.041 0.000 1.181 48 A CA 1.781 53.848 52.037 0.049 0.000 0.620 48 A CB -0.618 18.404 19.000 0.036 0.000 0.819 48 A HN 0.306 nan 8.150 nan 0.000 0.442 49 A N 0.192 123.053 122.820 0.068 0.000 1.883 49 A HA -0.212 4.108 4.320 0.000 0.000 0.217 49 A C 2.274 179.816 177.584 -0.070 0.000 1.186 49 A CA 1.933 53.975 52.037 0.008 0.000 0.624 49 A CB -0.609 18.433 19.000 0.070 0.000 0.822 49 A HN 0.610 nan 8.150 nan 0.000 0.444 50 R N -0.332 120.201 120.500 0.054 0.000 2.094 50 R HA -0.203 4.137 4.340 0.000 0.000 0.239 50 R C 2.329 178.626 176.300 -0.005 0.000 1.137 50 R CA 1.829 57.970 56.100 0.068 0.000 0.943 50 R CB -0.411 30.026 30.300 0.227 0.000 0.850 50 R HN 0.543 nan 8.270 nan 0.000 0.433 51 R N 0.137 120.644 120.500 0.011 0.000 2.109 51 R HA -0.142 4.198 4.340 0.000 0.000 0.227 51 R C 2.487 178.763 176.300 -0.040 0.000 1.132 51 R CA 1.776 57.871 56.100 -0.009 0.000 0.907 51 R CB -0.748 29.553 30.300 0.002 0.000 0.825 51 R HN 0.386 nan 8.270 nan 0.000 0.432 52 A N 1.390 124.184 122.820 -0.043 0.000 1.971 52 A HA -0.304 4.016 4.320 0.000 0.000 0.222 52 A C 2.192 179.718 177.584 -0.097 0.000 1.182 52 A CA 2.089 54.090 52.037 -0.060 0.000 0.649 52 A CB -0.679 18.289 19.000 -0.053 0.000 0.818 52 A HN 0.484 nan 8.150 nan 0.000 0.458 53 M N -0.595 118.925 119.600 -0.133 0.000 2.115 53 M HA -0.198 4.282 4.480 0.000 0.000 0.258 53 M C 2.137 178.339 176.300 -0.164 0.000 1.071 53 M CA 2.728 57.906 55.300 -0.203 0.000 1.100 53 M CB -0.597 31.842 32.600 -0.268 0.000 1.292 53 M HN 0.422 nan 8.290 nan 0.000 0.415 54 T N 0.200 114.685 114.554 -0.114 0.000 2.759 54 T HA -0.154 4.196 4.350 0.000 0.000 0.269 54 T C 1.568 176.222 174.700 -0.076 0.000 1.042 54 T CA 1.103 63.151 62.100 -0.088 0.000 1.140 54 T CB -0.481 68.352 68.868 -0.060 0.000 0.864 54 T HN 0.388 nan 8.240 nan 0.000 0.455 55 R N 1.199 121.658 120.500 -0.068 0.000 4.160 55 R HA 0.273 4.613 4.340 0.000 0.000 0.216 55 R C 0.645 176.906 176.300 -0.065 0.000 2.009 55 R CA 0.415 56.481 56.100 -0.056 0.000 1.664 55 R CB -0.652 29.622 30.300 -0.044 0.000 1.216 55 R HN 0.445 nan 8.270 nan 0.000 0.648 56 A N -1.146 121.627 122.820 -0.079 0.000 1.792 56 A HA 0.031 4.351 4.320 0.000 0.000 0.189 56 A C 1.029 178.563 177.584 -0.084 0.000 1.926 56 A CA -0.205 51.781 52.037 -0.085 0.000 1.493 56 A CB 0.332 19.265 19.000 -0.111 0.000 1.554 56 A HN 0.154 nan 8.150 nan 0.000 0.340 57 V N 1.195 121.052 119.914 -0.096 0.000 3.592 57 V HA -0.036 4.084 4.120 0.000 0.000 0.272 57 V C 1.348 177.409 176.094 -0.053 0.000 1.228 57 V CA 1.739 63.992 62.300 -0.079 0.000 1.173 57 V CB -1.101 30.667 31.823 -0.091 0.000 0.873 57 V HN 0.664 nan 8.190 nan 0.000 0.476 58 K N -0.102 120.267 120.400 -0.051 0.000 9.641 58 K HA -0.343 3.977 4.320 0.000 0.000 0.509 58 K C 1.703 178.280 176.600 -0.038 0.000 0.371 58 K CA 2.488 58.752 56.287 -0.039 0.000 1.955 58 K CB -0.957 31.525 32.500 -0.030 0.000 0.718 58 K HN 0.497 nan 8.250 nan 0.000 1.078 59 R N 0.048 120.525 120.500 -0.038 0.000 1.699 59 R HA -0.023 4.317 4.340 0.000 0.000 0.038 59 R C -0.772 175.504 176.300 -0.039 0.000 0.814 59 R CA 0.610 56.686 56.100 -0.040 0.000 3.302 59 R CB -0.330 29.950 30.300 -0.033 0.000 0.898 59 R HN 0.425 nan 8.270 nan 0.000 0.560 60 Q N 2.309 122.092 119.800 -0.027 0.000 2.523 60 Q HA 0.359 4.699 4.340 0.000 0.000 0.283 60 Q C 0.645 176.634 176.000 -0.018 0.000 1.140 60 Q CA 1.198 56.992 55.803 -0.016 0.000 0.981 60 Q CB 0.052 28.789 28.738 -0.001 0.000 1.310 60 Q HN 0.478 nan 8.270 nan 0.000 0.483 61 G N 0.438 109.234 108.800 -0.006 0.000 2.907 61 G HA2 -0.315 3.645 3.960 0.000 0.000 0.242 61 G HA3 -0.315 3.645 3.960 0.000 0.000 0.242 61 G C -0.893 173.964 174.900 -0.071 0.000 1.448 61 G CA 0.189 45.286 45.100 -0.005 0.000 0.911 61 G HN 0.713 nan 8.290 nan 0.000 0.553 62 K N -0.831 119.495 120.400 -0.122 0.000 2.385 62 K HA 0.723 5.043 4.320 0.000 0.000 0.248 62 K C -0.476 175.897 176.600 -0.380 0.000 0.955 62 K CA -1.084 55.008 56.287 -0.326 0.000 0.816 62 K CB 1.167 33.360 32.500 -0.513 0.000 1.250 62 K HN 0.608 nan 8.250 nan 0.000 0.434 63 I N -0.083 120.210 120.570 -0.461 0.000 2.957 63 I HA 0.602 4.772 4.170 0.000 0.000 0.310 63 I C -0.646 175.207 176.117 -0.439 0.000 1.063 63 I CA -0.661 60.507 61.300 -0.220 0.000 1.033 63 I CB 1.099 39.097 38.000 -0.002 0.000 1.230 63 I HN 0.512 nan 8.210 nan 0.000 0.447 64 W N 2.077 123.447 121.300 0.117 0.000 3.038 64 W HA 0.684 5.344 4.660 0.000 0.000 0.347 64 W C -1.626 174.913 176.519 0.032 0.000 1.219 64 W CA -0.560 56.781 57.345 -0.007 0.000 1.142 64 W CB 2.052 31.447 29.460 -0.108 0.000 1.484 64 W HN 0.291 nan 8.180 nan 0.000 0.586 65 I N 0.194 120.868 120.570 0.175 0.000 2.602 65 I HA 0.266 4.436 4.170 0.000 0.000 0.274 65 I C 0.254 176.348 176.117 -0.040 0.000 1.191 65 I CA -0.741 60.523 61.300 -0.060 0.000 1.068 65 I CB 0.982 38.913 38.000 -0.115 0.000 1.274 65 I HN 0.302 nan 8.210 nan 0.000 0.485 66 R N 1.680 122.165 120.500 -0.025 0.000 2.339 66 R HA 0.158 4.498 4.340 0.000 0.000 0.199 66 R C 0.513 176.810 176.300 -0.004 0.000 1.018 66 R CA 0.380 56.476 56.100 -0.006 0.000 1.036 66 R CB 0.146 30.460 30.300 0.023 0.000 0.899 66 R HN 0.622 nan 8.270 nan 0.000 0.473 67 V N -2.106 117.797 119.914 -0.018 0.000 2.997 67 V HA 0.550 4.670 4.120 0.000 0.000 0.311 67 V C -0.421 175.797 176.094 0.206 0.000 1.066 67 V CA -0.759 61.570 62.300 0.049 0.000 1.039 67 V CB 1.215 33.029 31.823 -0.015 0.000 1.081 67 V HN -0.109 nan 8.190 nan 0.000 0.467 68 F N 3.155 123.097 119.950 -0.014 0.000 2.654 68 F HA 0.613 5.140 4.527 0.000 0.000 0.314 68 F C -2.353 173.468 175.800 0.035 0.000 1.116 68 F CA -1.760 56.238 58.000 -0.002 0.000 1.017 68 F CB 2.304 41.296 39.000 -0.014 0.000 1.285 68 F HN 0.474 nan 8.300 nan 0.000 0.448 69 P HA -0.094 nan 4.420 nan 0.000 0.199 69 P C 0.185 177.445 177.300 -0.067 0.000 1.146 69 P CA 2.291 65.316 63.100 -0.124 0.000 0.905 69 P CB 0.067 31.693 31.700 -0.124 0.000 0.737 70 D N -2.852 117.403 120.400 -0.241 0.000 3.068 70 D HA -0.225 4.415 4.640 0.000 0.000 0.219 70 D C -0.073 176.428 176.300 0.334 0.000 1.175 70 D CA 1.624 55.549 54.000 -0.125 0.000 0.942 70 D CB -2.040 38.719 40.800 -0.069 0.000 1.127 70 D HN 0.231 nan 8.370 nan 0.000 0.404 71 K N 0.020 120.731 120.400 0.519 0.000 2.263 71 K HA 0.438 4.758 4.320 0.000 0.000 0.272 71 K C -1.905 174.835 176.600 0.234 0.000 1.033 71 K CA -2.408 54.107 56.287 0.381 0.000 0.884 71 K CB 1.622 34.251 32.500 0.215 0.000 1.107 71 K HN -0.204 nan 8.250 nan 0.000 0.460 72 P HA -0.168 nan 4.420 nan 0.000 0.208 72 P C -0.593 176.312 177.300 -0.658 0.000 1.180 72 P CA 0.784 63.449 63.100 -0.725 0.000 0.935 72 P CB -0.009 31.514 31.700 -0.295 0.000 0.785 73 I N -1.223 119.123 120.570 -0.372 0.000 8.182 73 I HA -0.161 4.009 4.170 0.000 0.000 0.126 73 I C 0.913 176.707 176.117 -0.538 0.000 1.835 73 I CA 0.589 61.650 61.300 -0.398 0.000 2.072 73 I CB -2.716 35.009 38.000 -0.459 0.000 3.753 73 I HN 0.223 nan 8.210 nan 0.000 0.180 74 T N 2.896 117.247 114.554 -0.338 0.000 2.885 74 T HA 0.647 4.997 4.350 0.000 0.000 0.356 74 T C 0.200 174.739 174.700 -0.269 0.000 1.137 74 T CA -0.037 61.888 62.100 -0.291 0.000 1.014 74 T CB 2.472 71.237 68.868 -0.172 0.000 1.410 74 T HN 0.632 nan 8.240 nan 0.000 0.532 75 E N -1.103 118.991 120.200 -0.176 0.000 2.393 75 E HA 0.250 4.600 4.350 0.000 0.000 0.282 75 E C -1.638 174.914 176.600 -0.081 0.000 1.096 75 E CA -0.718 55.609 56.400 -0.122 0.000 0.866 75 E CB 1.976 31.599 29.700 -0.128 0.000 1.232 75 E HN 0.563 nan 8.360 nan 0.000 0.431 76 K N 2.162 122.530 120.400 -0.054 0.000 2.270 76 K HA 0.507 4.827 4.320 0.000 0.000 0.255 76 K C -2.426 174.157 176.600 -0.028 0.000 0.936 76 K CA -1.862 54.402 56.287 -0.039 0.000 0.809 76 K CB 1.641 34.122 32.500 -0.031 0.000 1.131 76 K HN 0.222 nan 8.250 nan 0.000 0.427 77 P HA -0.098 nan 4.420 nan 0.000 0.270 77 P C 0.628 177.921 177.300 -0.011 0.000 1.216 77 P CA -0.165 62.926 63.100 -0.016 0.000 0.788 77 P CB 0.444 32.136 31.700 -0.014 0.000 0.883 78 L N 0.610 121.829 121.223 -0.007 0.000 1.941 78 L HA -0.149 4.191 4.340 0.000 0.000 0.224 78 L C 1.301 178.168 176.870 -0.005 0.000 1.081 78 L CA 2.326 57.164 54.840 -0.004 0.000 0.784 78 L CB -1.911 40.147 42.059 -0.002 0.000 0.894 78 L HN 0.344 nan 8.230 nan 0.000 0.436 79 A N -0.229 122.588 122.820 -0.005 0.000 2.280 79 A HA 0.631 4.951 4.320 0.000 0.000 0.320 79 A C -0.836 176.744 177.584 -0.007 0.000 1.366 79 A CA -0.274 51.760 52.037 -0.005 0.000 0.938 79 A CB 0.766 19.763 19.000 -0.004 0.000 1.157 79 A HN 0.110 nan 8.150 nan 0.000 0.536 80 V N 3.612 123.521 119.914 -0.008 0.000 2.789 80 V HA 0.504 4.624 4.120 0.000 0.000 0.300 80 V C -0.578 175.510 176.094 -0.009 0.000 1.184 80 V CA -0.827 61.468 62.300 -0.009 0.000 0.930 80 V CB 1.744 33.559 31.823 -0.012 0.000 1.041 80 V HN 0.919 nan 8.190 nan 0.000 0.430 81 R N 5.892 126.387 120.500 -0.009 0.000 2.507 81 R HA 0.221 4.561 4.340 0.000 0.000 0.341 81 R C 0.600 176.893 176.300 -0.010 0.000 0.960 81 R CA 0.281 56.376 56.100 -0.009 0.000 1.032 81 R CB -0.014 30.281 30.300 -0.008 0.000 0.933 81 R HN 0.793 nan 8.270 nan 0.000 0.418 82 M N 2.118 121.711 119.600 -0.011 0.000 2.216 82 M HA -0.058 4.422 4.480 0.000 0.000 0.317 82 M C 0.839 177.131 176.300 -0.013 0.000 1.015 82 M CA 1.833 57.125 55.300 -0.013 0.000 1.045 82 M CB 0.026 32.618 32.600 -0.012 0.000 1.538 82 M HN 0.922 nan 8.290 nan 0.000 0.440 83 G N 3.885 112.676 108.800 -0.016 0.000 2.330 83 G HA2 -0.226 3.734 3.960 0.000 0.000 0.239 83 G HA3 -0.226 3.734 3.960 0.000 0.000 0.239 83 G C 0.220 175.112 174.900 -0.014 0.000 0.818 83 G CA 0.017 45.107 45.100 -0.016 0.000 1.189 83 G HN 0.757 nan 8.290 nan 0.000 0.337 84 K N 0.061 120.453 120.400 -0.014 0.000 2.652 84 K HA 0.397 4.717 4.320 0.000 0.000 0.169 84 K C 0.480 177.073 176.600 -0.012 0.000 1.238 84 K CA 0.339 56.619 56.287 -0.012 0.000 1.147 84 K CB 0.669 33.163 32.500 -0.011 0.000 0.985 84 K HN 2.142 nan 8.250 nan 0.000 0.508 85 G N 1.579 110.371 108.800 -0.014 0.000 2.521 85 G HA2 -0.093 3.867 3.960 0.000 0.000 0.589 85 G HA3 -0.093 3.867 3.960 0.000 0.000 0.589 85 G C -1.140 173.749 174.900 -0.018 0.000 1.501 85 G CA -0.979 44.112 45.100 -0.014 0.000 0.887 85 G HN -0.116 nan 8.290 nan 0.000 0.654 86 K N 0.448 120.838 120.400 -0.017 0.000 2.527 86 K HA 0.336 4.656 4.320 0.000 0.000 0.278 86 K C 1.313 177.893 176.600 -0.033 0.000 0.981 86 K CA 0.744 57.017 56.287 -0.022 0.000 1.009 86 K CB 0.492 32.984 32.500 -0.013 0.000 0.895 86 K HN 1.060 nan 8.250 nan 0.000 0.493 87 G N 2.970 111.742 108.800 -0.046 0.000 2.491 87 G HA2 0.002 3.962 3.960 0.000 0.000 0.242 87 G HA3 0.002 3.962 3.960 0.000 0.000 0.242 87 G C -0.253 174.601 174.900 -0.077 0.000 1.266 87 G CA -0.641 44.422 45.100 -0.061 0.000 0.844 87 G HN 0.746 nan 8.290 nan 0.000 0.571 88 N N -0.237 118.417 118.700 -0.076 0.000 2.518 88 N HA 0.294 5.034 4.740 0.000 0.000 0.266 88 N C 0.323 175.746 175.510 -0.145 0.000 1.196 88 N CA -0.614 52.385 53.050 -0.086 0.000 0.947 88 N CB 1.258 39.709 38.487 -0.060 0.000 1.098 88 N HN 0.547 nan 8.380 nan 0.000 0.450 89 V N -1.753 118.057 119.914 -0.174 0.000 2.814 89 V HA 0.043 4.163 4.120 0.000 0.000 0.307 89 V C 0.691 176.601 176.094 -0.307 0.000 1.089 89 V CA 0.070 62.186 62.300 -0.307 0.000 1.212 89 V CB 0.427 32.050 31.823 -0.334 0.000 0.912 89 V HN 0.806 nan 8.190 nan 0.000 0.497 90 E N 3.027 122.957 120.200 -0.450 0.000 2.406 90 E HA 0.301 4.651 4.350 0.000 0.000 0.200 90 E C 0.378 176.785 176.600 -0.322 0.000 1.034 90 E CA 0.743 56.939 56.400 -0.341 0.000 1.057 90 E CB 0.083 29.563 29.700 -0.366 0.000 1.751 90 E HN 0.909 nan 8.360 nan 0.000 0.525 91 Y N -2.612 117.514 120.300 -0.290 0.000 2.719 91 Y HA 0.694 5.244 4.550 0.000 0.000 0.335 91 Y C -0.852 174.748 175.900 -0.501 0.000 1.198 91 Y CA -1.462 56.493 58.100 -0.241 0.000 1.274 91 Y CB 0.523 38.936 38.460 -0.079 0.000 1.500 91 Y HN -0.029 nan 8.280 nan 0.000 0.616 92 W N 0.934 122.452 121.300 0.363 0.000 2.591 92 W HA 0.595 5.255 4.660 0.000 0.000 0.311 92 W C -1.246 175.383 176.519 0.184 0.000 1.003 92 W CA -0.747 56.703 57.345 0.175 0.000 1.332 92 W CB 1.748 31.208 29.460 -0.000 0.000 1.272 92 W HN 0.405 nan 8.180 nan 0.000 0.412 93 V N 3.015 123.174 119.914 0.409 0.000 3.036 93 V HA 0.769 4.889 4.120 0.000 0.000 0.308 93 V C 0.030 176.226 176.094 0.170 0.000 1.070 93 V CA -0.588 61.857 62.300 0.242 0.000 1.056 93 V CB 1.627 33.604 31.823 0.257 0.000 1.084 93 V HN 0.499 nan 8.190 nan 0.000 0.471 94 A N 5.186 128.071 122.820 0.108 0.000 2.394 94 A HA 0.548 4.868 4.320 0.000 0.000 0.333 94 A C -0.639 176.996 177.584 0.085 0.000 1.397 94 A CA -0.551 51.540 52.037 0.090 0.000 0.884 94 A CB 0.308 19.351 19.000 0.072 0.000 1.147 94 A HN 0.748 nan 8.150 nan 0.000 0.505 95 L N 4.194 125.472 121.223 0.093 0.000 2.774 95 L HA 0.170 4.510 4.340 0.000 0.000 0.279 95 L C -0.132 176.778 176.870 0.067 0.000 1.137 95 L CA 0.542 55.429 54.840 0.079 0.000 1.021 95 L CB -0.922 41.186 42.059 0.082 0.000 1.366 95 L HN 0.598 nan 8.230 nan 0.000 0.471 96 I N 2.292 122.897 120.570 0.057 0.000 2.648 96 I HA 0.706 4.876 4.170 0.000 0.000 0.304 96 I C -0.461 175.681 176.117 0.041 0.000 1.009 96 I CA -0.493 60.836 61.300 0.048 0.000 1.114 96 I CB 1.774 39.802 38.000 0.046 0.000 1.293 96 I HN 0.562 nan 8.210 nan 0.000 0.449 97 Q N 2.104 121.925 119.800 0.035 0.000 2.495 97 Q HA 0.642 4.982 4.340 0.000 0.000 0.287 97 Q C -3.074 172.941 176.000 0.025 0.000 1.078 97 Q CA -2.180 53.641 55.803 0.030 0.000 0.793 97 Q CB 1.051 29.805 28.738 0.027 0.000 1.459 97 Q HN 0.372 nan 8.270 nan 0.000 0.422 98 P HA 0.025 nan 4.420 nan 0.000 0.261 98 P C 0.105 177.413 177.300 0.014 0.000 1.165 98 P CA 2.293 65.405 63.100 0.019 0.000 0.759 98 P CB -0.068 31.642 31.700 0.017 0.000 0.772 99 G N 1.303 110.110 108.800 0.012 0.000 2.473 99 G HA2 -0.172 3.788 3.960 0.000 0.000 0.289 99 G HA3 -0.172 3.788 3.960 0.000 0.000 0.289 99 G C -0.154 174.746 174.900 0.001 0.000 1.084 99 G CA -0.322 44.781 45.100 0.004 0.000 1.215 99 G HN 0.498 nan 8.290 nan 0.000 0.527 100 K N -0.811 119.592 120.400 0.005 0.000 2.331 100 K HA 0.796 5.116 4.320 0.000 0.000 0.238 100 K C -0.117 176.479 176.600 -0.006 0.000 1.058 100 K CA -0.972 55.316 56.287 0.003 0.000 0.871 100 K CB 2.023 34.531 32.500 0.014 0.000 1.292 100 K HN 0.705 nan 8.250 nan 0.000 0.470 101 V N 4.734 124.643 119.914 -0.009 0.000 2.276 101 V HA 0.155 4.275 4.120 0.000 0.000 0.268 101 V C 0.746 176.826 176.094 -0.023 0.000 1.032 101 V CA -0.425 61.867 62.300 -0.015 0.000 0.810 101 V CB 0.201 32.014 31.823 -0.017 0.000 1.060 101 V HN 0.547 nan 8.190 nan 0.000 0.446 102 L N 5.378 126.595 121.223 -0.011 0.000 2.005 102 L HA 0.157 4.497 4.340 0.000 0.000 0.207 102 L C 0.581 177.239 176.870 -0.354 0.000 1.072 102 L CA 1.880 56.648 54.840 -0.122 0.000 0.744 102 L CB -1.198 40.923 42.059 0.104 0.000 0.895 102 L HN 0.584 nan 8.230 nan 0.000 0.433 103 Y N -1.864 118.498 120.300 0.103 0.000 2.705 103 Y HA 0.599 5.149 4.550 0.000 0.000 0.332 103 Y C -0.139 175.861 175.900 0.167 0.000 1.157 103 Y CA -1.234 56.988 58.100 0.203 0.000 1.091 103 Y CB 1.449 40.131 38.460 0.370 0.000 1.301 103 Y HN -0.094 nan 8.280 nan 0.000 0.488 104 E N 1.212 121.737 120.200 0.541 0.000 2.347 104 E HA 0.445 4.795 4.350 0.000 0.000 0.285 104 E C -1.575 175.452 176.600 0.711 0.000 0.925 104 E CA -0.514 56.179 56.400 0.488 0.000 0.779 104 E CB 2.662 32.596 29.700 0.390 0.000 1.233 104 E HN 0.588 nan 8.360 nan 0.000 0.414 105 M N 1.825 121.799 119.600 0.624 0.000 2.796 105 M HA 0.383 4.863 4.480 0.000 0.000 0.303 105 M C -0.672 175.792 176.300 0.273 0.000 1.240 105 M CA 0.076 55.698 55.300 0.538 0.000 0.831 105 M CB 1.780 34.814 32.600 0.724 0.000 1.750 105 M HN 0.643 nan 8.290 nan 0.000 0.484 106 D N -1.098 119.421 120.400 0.199 0.000 1.698 106 D HA 0.117 4.757 4.640 0.000 0.000 0.570 106 D C 0.615 176.974 176.300 0.098 0.000 0.983 106 D CA 0.384 54.409 54.000 0.043 0.000 1.141 106 D CB -0.026 40.880 40.800 0.176 0.000 1.773 106 D HN 0.715 nan 8.370 nan 0.000 0.504 107 G N 1.389 110.257 108.800 0.113 0.000 3.471 107 G HA2 0.448 4.408 3.960 0.000 0.000 0.254 107 G HA3 0.448 4.408 3.960 0.000 0.000 0.254 107 G C -0.409 174.555 174.900 0.107 0.000 1.199 107 G CA 0.440 45.594 45.100 0.090 0.000 1.683 107 G HN 0.402 nan 8.290 nan 0.000 0.625 108 V N -0.358 119.662 119.914 0.176 0.000 2.971 108 V HA 0.418 4.538 4.120 0.000 0.000 0.281 108 V C -2.676 173.584 176.094 0.277 0.000 1.470 108 V CA -1.690 60.717 62.300 0.177 0.000 0.966 108 V CB 2.598 34.503 31.823 0.136 0.000 1.156 108 V HN 0.154 nan 8.190 nan 0.000 0.441 109 P HA 0.073 nan 4.420 nan 0.000 0.263 109 P C 0.669 178.053 177.300 0.139 0.000 1.175 109 P CA 0.459 63.660 63.100 0.168 0.000 0.761 109 P CB 0.519 32.265 31.700 0.076 0.000 0.794 110 E N 3.626 123.869 120.200 0.072 0.000 2.058 110 E HA -0.281 4.069 4.350 0.000 0.000 0.194 110 E C 1.375 177.790 176.600 -0.308 0.000 0.997 110 E CA 1.700 57.853 56.400 -0.413 0.000 0.801 110 E CB -0.872 28.549 29.700 -0.464 0.000 0.746 110 E HN 0.404 nan 8.360 nan 0.000 0.450 111 E N 0.299 120.395 120.200 -0.174 0.000 2.219 111 E HA -0.119 4.231 4.350 0.000 0.000 0.198 111 E C 1.819 178.325 176.600 -0.158 0.000 0.998 111 E CA 0.760 57.059 56.400 -0.169 0.000 0.818 111 E CB -0.188 29.458 29.700 -0.090 0.000 0.741 111 E HN 0.279 nan 8.360 nan 0.000 0.477 112 L N -0.801 120.358 121.223 -0.107 0.000 2.121 112 L HA 0.139 4.479 4.340 0.000 0.000 0.200 112 L C 2.078 178.881 176.870 -0.112 0.000 1.077 112 L CA 1.634 56.422 54.840 -0.086 0.000 0.766 112 L CB -1.299 40.741 42.059 -0.031 0.000 0.931 112 L HN 0.195 nan 8.230 nan 0.000 0.452 113 A N 0.450 123.241 122.820 -0.048 0.000 1.873 113 A HA -0.302 4.018 4.320 0.000 0.000 0.218 113 A C 2.432 179.998 177.584 -0.030 0.000 1.193 113 A CA 2.198 54.231 52.037 -0.006 0.000 0.629 113 A CB -0.784 18.491 19.000 0.458 0.000 0.826 113 A HN 0.485 nan 8.150 nan 0.000 0.447 114 R N -0.536 119.853 120.500 -0.185 0.000 2.094 114 R HA -0.146 4.194 4.340 0.000 0.000 0.239 114 R C 0.815 176.973 176.300 -0.236 0.000 1.137 114 R CA 1.527 57.302 56.100 -0.541 0.000 0.943 114 R CB -0.194 29.366 30.300 -1.235 0.000 0.850 114 R HN 0.383 nan 8.270 nan 0.000 0.433 115 E N -0.298 119.765 120.200 -0.228 0.000 2.676 115 E HA 0.036 4.386 4.350 0.000 0.000 0.318 115 E C -0.562 175.953 176.600 -0.141 0.000 1.514 115 E CA 0.394 56.702 56.400 -0.154 0.000 1.667 115 E CB 0.518 30.136 29.700 -0.136 0.000 1.336 115 E HN 0.478 nan 8.360 nan 0.000 0.492 116 A N 0.800 123.531 122.820 -0.148 0.000 1.429 116 A HA 0.021 4.341 4.320 0.000 0.000 0.212 116 A C 1.067 178.539 177.584 -0.187 0.000 1.863 116 A CA -0.203 51.703 52.037 -0.219 0.000 1.494 116 A CB -0.648 18.134 19.000 -0.364 0.000 1.413 116 A HN 0.230 nan 8.150 nan 0.000 0.338 117 F N 2.265 122.209 119.950 -0.009 0.000 2.250 117 F HA -0.111 4.416 4.527 0.000 0.000 0.301 117 F C 2.242 178.042 175.800 0.000 0.000 1.077 117 F CA 1.878 59.884 58.000 0.011 0.000 1.348 117 F CB -0.000 39.097 39.000 0.163 0.000 1.040 117 F HN 0.398 nan 8.300 nan 0.000 0.509 118 K N 1.247 121.733 120.400 0.144 0.000 1.984 118 K HA -0.168 4.152 4.320 0.000 0.000 0.209 118 K C 2.000 178.618 176.600 0.031 0.000 1.046 118 K CA 1.657 57.988 56.287 0.073 0.000 0.934 118 K CB -0.548 31.961 32.500 0.015 0.000 0.717 118 K HN 0.289 nan 8.250 nan 0.000 0.438 119 L N 0.761 121.976 121.223 -0.012 0.000 2.189 119 L HA -0.176 4.164 4.340 0.000 0.000 0.214 119 L C 2.701 179.555 176.870 -0.027 0.000 1.097 119 L CA 1.251 56.073 54.840 -0.030 0.000 0.764 119 L CB -0.680 41.342 42.059 -0.061 0.000 0.900 119 L HN 0.311 nan 8.230 nan 0.000 0.436 120 A N 0.364 123.167 122.820 -0.029 0.000 1.843 120 A HA 0.057 4.377 4.320 0.000 0.000 0.213 120 A C 2.570 180.168 177.584 0.023 0.000 1.202 120 A CA 1.133 53.145 52.037 -0.042 0.000 0.607 120 A CB -0.818 18.107 19.000 -0.126 0.000 0.847 120 A HN 0.316 nan 8.150 nan 0.000 0.445 121 A N 0.013 122.877 122.820 0.073 0.000 2.139 121 A HA 0.092 4.412 4.320 0.000 0.000 0.221 121 A C 2.306 179.928 177.584 0.064 0.000 1.159 121 A CA 1.962 54.057 52.037 0.096 0.000 0.662 121 A CB -0.914 18.156 19.000 0.116 0.000 0.796 121 A HN 1.142 nan 8.150 nan 0.000 0.463 122 A N -0.290 122.554 122.820 0.041 0.000 2.024 122 A HA -0.171 4.149 4.320 0.000 0.000 0.220 122 A C 2.102 179.702 177.584 0.028 0.000 1.164 122 A CA 1.836 53.889 52.037 0.027 0.000 0.643 122 A CB -0.225 18.782 19.000 0.011 0.000 0.806 122 A HN 0.471 nan 8.150 nan 0.000 0.451 123 K N 0.098 120.518 120.400 0.034 0.000 2.019 123 K HA 0.161 4.481 4.320 0.000 0.000 0.209 123 K C 0.781 177.409 176.600 0.047 0.000 1.032 123 K CA 0.091 56.400 56.287 0.036 0.000 0.947 123 K CB -1.366 31.159 32.500 0.041 0.000 0.757 123 K HN 0.477 nan 8.250 nan 0.000 0.444 124 L N 3.477 124.744 121.223 0.074 0.000 2.769 124 L HA -0.095 4.245 4.340 0.000 0.000 0.293 124 L C -1.392 175.513 176.870 0.058 0.000 1.224 124 L CA -0.689 54.200 54.840 0.082 0.000 0.906 124 L CB -0.509 41.625 42.059 0.125 0.000 1.193 124 L HN 0.060 nan 8.230 nan 0.000 0.488 125 P HA -0.075 nan 4.420 nan 0.000 0.222 125 P C 0.147 177.469 177.300 0.038 0.000 1.147 125 P CA 0.952 64.071 63.100 0.031 0.000 0.790 125 P CB 0.231 31.943 31.700 0.020 0.000 0.780 126 I N -0.221 120.378 120.570 0.049 0.000 2.764 126 I HA 0.084 4.254 4.170 0.000 0.000 0.294 126 I C 0.862 177.013 176.117 0.056 0.000 1.045 126 I CA -0.688 60.642 61.300 0.051 0.000 1.340 126 I CB 0.320 38.354 38.000 0.056 0.000 1.436 126 I HN -0.188 nan 8.210 nan 0.000 0.567 127 K N 2.576 123.006 120.400 0.050 0.000 2.268 127 K HA 0.502 4.822 4.320 0.000 0.000 0.276 127 K C -0.582 176.054 176.600 0.059 0.000 1.080 127 K CA -0.605 55.713 56.287 0.052 0.000 0.910 127 K CB 0.108 32.633 32.500 0.041 0.000 1.163 127 K HN 0.723 nan 8.250 nan 0.000 0.465 128 T N -0.410 114.189 114.554 0.075 0.000 2.945 128 T HA 0.358 4.708 4.350 0.000 0.000 0.286 128 T C -0.032 174.721 174.700 0.089 0.000 1.025 128 T CA -0.722 61.427 62.100 0.082 0.000 1.039 128 T CB 1.898 70.830 68.868 0.106 0.000 1.068 128 T HN 0.467 nan 8.240 nan 0.000 0.497 129 T N 0.180 114.785 114.554 0.084 0.000 2.927 129 T HA 0.614 4.964 4.350 0.000 0.000 0.286 129 T C -1.049 173.740 174.700 0.147 0.000 1.040 129 T CA -0.766 61.400 62.100 0.109 0.000 1.010 129 T CB 0.832 69.749 68.868 0.082 0.000 1.177 129 T HN 0.498 nan 8.240 nan 0.000 0.546 130 F N 1.994 121.943 119.950 -0.003 0.000 2.375 130 F HA 0.642 5.169 4.527 0.000 0.000 0.313 130 F C -0.327 175.464 175.800 -0.016 0.000 1.176 130 F CA -0.343 57.642 58.000 -0.025 0.000 1.142 130 F CB 0.790 39.783 39.000 -0.011 0.000 1.275 130 F HN 0.370 nan 8.300 nan 0.000 0.544 131 V N -0.586 118.829 119.914 -0.831 0.000 3.077 131 V HA 0.578 4.698 4.120 0.000 0.000 0.299 131 V C -0.678 175.095 176.094 -0.535 0.000 1.276 131 V CA -0.749 61.259 62.300 -0.487 0.000 0.993 131 V CB 0.858 32.509 31.823 -0.288 0.000 1.076 131 V HN 0.960 nan 8.190 nan 0.000 0.434 132 T N -0.985 113.465 114.554 -0.173 0.000 2.937 132 T HA 0.512 4.862 4.350 0.000 0.000 0.283 132 T C 0.758 175.439 174.700 -0.031 0.000 1.012 132 T CA -0.093 62.021 62.100 0.023 0.000 0.997 132 T CB 2.304 71.236 68.868 0.107 0.000 1.136 132 T HN 0.894 nan 8.240 nan 0.000 0.551 133 K N 0.599 120.986 120.400 -0.022 0.000 1.978 133 K HA -0.055 4.265 4.320 0.000 0.000 0.214 133 K C -0.372 176.190 176.600 -0.064 0.000 1.049 133 K CA 1.601 57.838 56.287 -0.084 0.000 0.939 133 K CB -0.817 31.628 32.500 -0.092 0.000 0.721 133 K HN 0.927 nan 8.250 nan 0.000 0.441 134 T N -0.132 114.404 114.554 -0.031 0.000 0.593 134 T HA -0.094 4.256 4.350 0.000 0.000 0.768 134 T C 0.610 175.283 174.700 -0.044 0.000 0.991 134 T CA 0.235 62.318 62.100 -0.028 0.000 4.047 134 T CB -0.847 68.002 68.868 -0.032 0.000 2.286 134 T HN 0.078 nan 8.240 nan 0.000 0.395 135 V N 2.995 122.889 119.914 -0.034 0.000 2.688 135 V HA -0.152 3.968 4.120 0.000 0.000 0.256 135 V C 1.334 177.399 176.094 -0.048 0.000 1.084 135 V CA 1.888 64.163 62.300 -0.041 0.000 1.103 135 V CB -0.631 31.175 31.823 -0.029 0.000 0.688 135 V HN 0.794 nan 8.190 nan 0.000 0.480 136 M N 0.000 119.575 119.600 -0.042 0.000 2.572 136 M HA 0.000 4.480 4.480 0.000 0.000 0.227 136 M CA 0.000 55.274 55.300 -0.044 0.000 0.988 136 M CB 0.000 32.580 32.600 -0.034 0.000 1.302 136 M HN 0.000 nan 8.290 nan 0.000 0.411