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 1vs6_1_D DATA FIRST_RESID 1 DATA SEQUENCE MIGLVGKKVG MTRIFTEDGV SIPVTVIEVE ANRVTQVKDL ANDGYRAIQV DATA SEQUENCE TTGAKKANRV TKPEAGHFAK AGVEAGRGLW EFRLAEGEEF TVGQSISVEL DATA SEQUENCE FADVKKVDVT GTSKGKGFAG TVKRWNFRTQ DATHGNSLSH RVPGSIGQNQ DATA SEQUENCE TPGKVFKGKK MAGQMGNERV TVQSLDVVRV DAERNLLLVK GAVPGATGSD DATA SEQUENCE LIVKPAVKA 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 0.000 176.294 176.300 -0.010 0.000 1.140 1 M CA 0.000 55.318 55.300 0.029 0.000 0.988 1 M CB 0.000 32.614 32.600 0.023 0.000 1.302 2 I N -0.391 120.169 120.570 -0.016 0.000 3.169 2 I HA 0.892 5.062 4.170 -0.000 0.000 0.315 2 I C -1.188 174.911 176.117 -0.031 0.000 1.433 2 I CA 0.055 61.306 61.300 -0.081 0.000 0.915 2 I CB 1.805 39.710 38.000 -0.157 0.000 1.292 2 I HN 0.419 nan 8.210 nan 0.000 0.532 3 G N 1.364 110.133 108.800 -0.051 0.000 2.537 3 G HA2 0.706 4.666 3.960 -0.000 0.000 0.308 3 G HA3 0.706 4.666 3.960 -0.000 0.000 0.308 3 G C -1.522 173.373 174.900 -0.010 0.000 1.237 3 G CA -0.694 44.402 45.100 -0.007 0.000 0.968 3 G HN 0.929 nan 8.290 nan 0.000 0.481 4 L N -0.716 120.515 121.223 0.014 0.000 2.334 4 L HA 0.966 5.306 4.340 -0.000 0.000 0.270 4 L C -0.244 176.633 176.870 0.013 0.000 1.018 4 L CA -1.094 53.753 54.840 0.012 0.000 0.811 4 L CB 1.988 44.061 42.059 0.024 0.000 1.271 4 L HN 0.648 nan 8.230 nan 0.000 0.443 5 V N -2.411 117.508 119.914 0.009 0.000 3.282 5 V HA 0.769 4.889 4.120 -0.000 0.000 0.295 5 V C 0.157 176.256 176.094 0.009 0.000 1.451 5 V CA -0.304 62.003 62.300 0.011 0.000 1.062 5 V CB 0.758 32.587 31.823 0.010 0.000 1.128 5 V HN 1.103 nan 8.190 nan 0.000 0.456 6 G N -0.061 108.745 108.800 0.011 0.000 2.483 6 G HA2 0.411 4.371 3.960 -0.000 0.000 0.248 6 G HA3 0.411 4.371 3.960 -0.000 0.000 0.248 6 G C 0.164 175.069 174.900 0.008 0.000 1.248 6 G CA 0.317 45.422 45.100 0.009 0.000 0.838 6 G HN 1.195 nan 8.290 nan 0.000 0.566 7 K N 0.507 120.911 120.400 0.007 0.000 1.968 7 K HA -0.037 4.283 4.320 -0.000 0.000 0.215 7 K C 0.467 177.072 176.600 0.008 0.000 1.040 7 K CA 0.941 57.232 56.287 0.007 0.000 0.959 7 K CB -0.113 32.391 32.500 0.006 0.000 0.740 7 K HN 0.290 nan 8.250 nan 0.000 0.443 8 K N 0.695 121.100 120.400 0.008 0.000 4.215 8 K HA -0.117 4.203 4.320 -0.000 0.000 0.318 8 K C -0.402 176.204 176.600 0.009 0.000 1.077 8 K CA 0.758 57.050 56.287 0.009 0.000 0.979 8 K CB -2.336 30.170 32.500 0.010 0.000 1.497 8 K HN 0.622 nan 8.250 nan 0.000 0.436 9 V N -2.301 117.618 119.914 0.008 0.000 3.914 9 V HA -0.123 3.997 4.120 -0.000 0.000 0.544 9 V C 0.425 176.524 176.094 0.009 0.000 0.973 9 V CA 1.078 63.383 62.300 0.008 0.000 2.144 9 V CB -0.834 30.994 31.823 0.008 0.000 2.448 9 V HN 1.328 nan 8.190 nan 0.000 0.526 10 G N 0.192 108.997 108.800 0.009 0.000 2.696 10 G HA2 0.836 4.796 3.960 -0.000 0.000 0.295 10 G HA3 0.836 4.796 3.960 -0.000 0.000 0.295 10 G C -0.991 173.915 174.900 0.011 0.000 1.398 10 G CA -0.323 44.783 45.100 0.010 0.000 0.920 10 G HN 1.588 nan 8.290 nan 0.000 0.492 11 M N -0.157 119.451 119.600 0.013 0.000 3.502 11 M HA 0.727 5.207 4.480 -0.000 0.000 0.310 11 M C -0.685 175.626 176.300 0.019 0.000 1.458 11 M CA -0.642 54.667 55.300 0.015 0.000 0.782 11 M CB 2.222 34.832 32.600 0.015 0.000 1.942 11 M HN 0.876 nan 8.290 nan 0.000 0.438 12 T N -0.980 113.587 114.554 0.022 0.000 2.864 12 T HA 0.653 5.003 4.350 -0.000 0.000 0.299 12 T C -0.922 173.799 174.700 0.036 0.000 1.166 12 T CA -0.900 61.218 62.100 0.029 0.000 1.007 12 T CB 1.798 70.684 68.868 0.030 0.000 1.219 12 T HN 0.659 nan 8.240 nan 0.000 0.506 13 R N 1.262 121.792 120.500 0.050 0.000 2.767 13 R HA 0.292 4.632 4.340 -0.000 0.000 0.377 13 R C 0.127 176.480 176.300 0.087 0.000 1.151 13 R CA -0.909 55.228 56.100 0.062 0.000 1.046 13 R CB -0.629 29.715 30.300 0.073 0.000 1.404 13 R HN 0.690 nan 8.270 nan 0.000 0.580 14 I N 2.676 123.288 120.570 0.070 0.000 3.304 14 I HA -0.272 3.898 4.170 -0.000 0.000 0.233 14 I C 0.790 176.970 176.117 0.104 0.000 1.051 14 I CA 0.611 61.959 61.300 0.081 0.000 2.281 14 I CB -1.583 36.442 38.000 0.043 0.000 1.071 14 I HN 0.125 nan 8.210 nan 0.000 0.427 15 F N 5.933 125.885 119.950 0.004 0.000 2.628 15 F HA -0.105 4.422 4.527 -0.000 0.000 0.362 15 F C 1.997 177.799 175.800 0.003 0.000 1.148 15 F CA 1.337 59.340 58.000 0.004 0.000 1.352 15 F CB 0.683 39.685 39.000 0.004 0.000 1.081 15 F HN 0.634 nan 8.300 nan 0.000 0.605 16 T N 2.263 116.405 114.554 -0.686 0.000 2.452 16 T HA -0.320 4.030 4.350 -0.000 0.000 0.251 16 T C 1.203 175.829 174.700 -0.123 0.000 1.232 16 T CA 1.926 63.781 62.100 -0.407 0.000 1.226 16 T CB -0.528 68.025 68.868 -0.524 0.000 0.864 16 T HN 0.683 nan 8.240 nan 0.000 0.399 17 E N 1.249 121.430 120.200 -0.032 0.000 2.705 17 E HA 0.208 4.558 4.350 -0.000 0.000 0.272 17 E C -0.389 176.420 176.600 0.348 0.000 1.528 17 E CA -0.064 56.447 56.400 0.185 0.000 1.750 17 E CB -0.291 29.536 29.700 0.212 0.000 1.439 17 E HN 0.495 nan 8.360 nan 0.000 0.449 18 D N -2.343 118.250 120.400 0.323 0.000 4.547 18 D HA 0.389 5.029 4.640 -0.000 0.000 0.361 18 D C 0.082 176.492 176.300 0.185 0.000 1.690 18 D CA 0.361 54.516 54.000 0.258 0.000 0.989 18 D CB 0.025 40.991 40.800 0.277 0.000 1.506 18 D HN 0.018 nan 8.370 nan 0.000 0.645 19 G N -0.575 108.322 108.800 0.160 0.000 4.362 19 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.220 19 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.220 19 G C 1.195 176.137 174.900 0.070 0.000 0.795 19 G CA 0.730 45.896 45.100 0.110 0.000 0.920 19 G HN 0.841 nan 8.290 nan 0.000 0.715 20 V N 0.586 120.527 119.914 0.046 0.000 2.313 20 V HA -0.157 3.963 4.120 -0.000 0.000 0.253 20 V C 1.960 178.063 176.094 0.015 0.000 1.070 20 V CA 2.027 64.331 62.300 0.006 0.000 1.057 20 V CB -1.574 30.224 31.823 -0.042 0.000 0.653 20 V HN 1.117 nan 8.190 nan 0.000 0.450 21 S N 0.960 116.680 115.700 0.034 0.000 2.711 21 S HA 0.321 4.791 4.470 -0.000 0.000 0.335 21 S C 0.099 174.722 174.600 0.039 0.000 1.175 21 S CA 0.355 58.580 58.200 0.040 0.000 1.372 21 S CB -0.286 62.957 63.200 0.073 0.000 1.337 21 S HN 0.657 nan 8.310 nan 0.000 0.572 22 I N 2.416 123.000 120.570 0.024 0.000 3.241 22 I HA 0.322 4.492 4.170 -0.000 0.000 0.333 22 I C -2.636 173.491 176.117 0.016 0.000 1.534 22 I CA -2.479 58.834 61.300 0.021 0.000 0.979 22 I CB 0.887 38.898 38.000 0.017 0.000 1.497 22 I HN 0.425 nan 8.210 nan 0.000 0.530 23 P HA -0.006 nan 4.420 nan 0.000 0.310 23 P C -0.885 176.422 177.300 0.013 0.000 1.309 23 P CA 0.173 63.281 63.100 0.014 0.000 0.753 23 P CB 0.512 32.222 31.700 0.017 0.000 1.491 24 V N -1.193 118.728 119.914 0.012 0.000 2.663 24 V HA 0.206 4.326 4.120 -0.000 0.000 0.286 24 V C -1.029 175.071 176.094 0.011 0.000 1.085 24 V CA -0.503 61.803 62.300 0.010 0.000 0.916 24 V CB 0.619 32.447 31.823 0.007 0.000 1.039 24 V HN 0.578 nan 8.190 nan 0.000 0.453 25 T N 4.400 118.961 114.554 0.013 0.000 2.849 25 T HA 0.291 4.641 4.350 -0.000 0.000 0.289 25 T C 0.279 174.985 174.700 0.011 0.000 1.010 25 T CA 0.574 62.682 62.100 0.013 0.000 1.161 25 T CB 0.521 69.398 68.868 0.014 0.000 0.989 25 T HN 1.734 nan 8.240 nan 0.000 0.523 26 V N 1.217 121.138 119.914 0.011 0.000 2.554 26 V HA 0.370 4.490 4.120 -0.000 0.000 0.258 26 V C 0.173 176.274 176.094 0.011 0.000 0.919 26 V CA -1.181 61.125 62.300 0.009 0.000 0.910 26 V CB -0.220 31.605 31.823 0.004 0.000 1.100 26 V HN 0.930 nan 8.190 nan 0.000 0.491 27 I N 2.453 123.031 120.570 0.014 0.000 3.353 27 I HA -0.070 4.100 4.170 -0.000 0.000 0.323 27 I C 0.934 177.062 176.117 0.017 0.000 1.254 27 I CA 0.917 62.227 61.300 0.017 0.000 1.395 27 I CB 0.262 38.271 38.000 0.017 0.000 1.387 27 I HN 0.607 nan 8.210 nan 0.000 0.504 28 E N 7.252 127.465 120.200 0.021 0.000 2.232 28 E HA 0.109 4.459 4.350 -0.000 0.000 0.296 28 E C -0.538 176.080 176.600 0.030 0.000 1.372 28 E CA -0.402 56.010 56.400 0.021 0.000 1.527 28 E CB 0.072 29.785 29.700 0.021 0.000 1.424 28 E HN 0.427 nan 8.360 nan 0.000 0.485 29 V N 1.664 121.594 119.914 0.027 0.000 2.540 29 V HA 0.007 4.127 4.120 -0.000 0.000 0.297 29 V C 0.938 177.054 176.094 0.037 0.000 1.024 29 V CA -0.995 61.324 62.300 0.032 0.000 1.105 29 V CB 0.202 32.041 31.823 0.027 0.000 0.938 29 V HN 0.352 nan 8.190 nan 0.000 0.482 30 E N 4.418 124.644 120.200 0.044 0.000 2.570 30 E HA 0.052 4.402 4.350 -0.000 0.000 0.274 30 E C 0.363 176.992 176.600 0.049 0.000 1.073 30 E CA 0.763 57.194 56.400 0.051 0.000 1.005 30 E CB 0.253 29.984 29.700 0.051 0.000 1.008 30 E HN 1.022 nan 8.360 nan 0.000 0.460 31 A N 2.216 125.068 122.820 0.054 0.000 3.204 31 A HA 0.444 4.764 4.320 -0.000 0.000 0.197 31 A C -0.089 177.531 177.584 0.060 0.000 1.915 31 A CA -0.025 52.045 52.037 0.056 0.000 0.878 31 A CB 0.450 19.484 19.000 0.057 0.000 1.868 31 A HN 0.800 nan 8.150 nan 0.000 0.685 32 N N -1.266 117.473 118.700 0.065 0.000 3.111 32 N HA 0.118 4.858 4.740 -0.000 0.000 0.200 32 N C 0.425 175.976 175.510 0.069 0.000 1.464 32 N CA -0.238 52.854 53.050 0.071 0.000 0.758 32 N CB 0.835 39.374 38.487 0.086 0.000 1.548 32 N HN 0.670 nan 8.380 nan 0.000 0.595 33 R N -0.061 120.472 120.500 0.054 0.000 2.343 33 R HA 0.002 4.342 4.340 -0.000 0.000 0.182 33 R C 1.121 177.441 176.300 0.034 0.000 0.893 33 R CA 1.037 57.160 56.100 0.039 0.000 1.022 33 R CB -0.777 29.541 30.300 0.030 0.000 0.658 33 R HN 0.026 nan 8.270 nan 0.000 0.521 34 V N -1.065 118.862 119.914 0.022 0.000 0.489 34 V HA -0.312 3.808 4.120 -0.000 0.000 0.092 34 V C 0.440 176.532 176.094 -0.004 0.000 2.367 34 V CA 2.509 64.815 62.300 0.010 0.000 3.630 34 V CB -1.892 29.939 31.823 0.013 0.000 0.914 34 V HN 0.885 nan 8.190 nan 0.000 0.957 35 T N 2.676 117.231 114.554 0.002 0.000 2.771 35 T HA 0.673 5.023 4.350 -0.000 0.000 0.291 35 T C -0.477 174.165 174.700 -0.098 0.000 0.954 35 T CA 0.157 62.247 62.100 -0.016 0.000 1.045 35 T CB 1.563 70.459 68.868 0.047 0.000 0.917 35 T HN 0.893 nan 8.240 nan 0.000 0.484 36 Q N 0.862 120.582 119.800 -0.133 0.000 2.776 36 Q HA 0.685 5.025 4.340 -0.000 0.000 0.289 36 Q C -1.335 174.543 176.000 -0.203 0.000 0.912 36 Q CA -1.151 54.512 55.803 -0.233 0.000 0.789 36 Q CB 0.484 29.115 28.738 -0.179 0.000 1.498 36 Q HN 0.722 nan 8.270 nan 0.000 0.408 37 V N -2.507 117.246 119.914 -0.270 0.000 3.226 37 V HA 0.908 5.028 4.120 -0.000 0.000 0.304 37 V C -0.619 175.321 176.094 -0.257 0.000 1.336 37 V CA -0.316 61.856 62.300 -0.213 0.000 1.066 37 V CB 1.845 33.565 31.823 -0.172 0.000 1.087 37 V HN 1.151 nan 8.190 nan 0.000 0.451 38 K N 0.148 120.415 120.400 -0.222 0.000 3.124 38 K HA 0.482 4.802 4.320 -0.000 0.000 0.255 38 K C 0.377 176.855 176.600 -0.203 0.000 1.513 38 K CA 0.750 56.871 56.287 -0.277 0.000 1.066 38 K CB -0.301 32.033 32.500 -0.276 0.000 2.122 38 K HN 0.568 nan 8.250 nan 0.000 0.398 39 D N -0.126 120.182 120.400 -0.152 0.000 2.479 39 D HA 0.175 4.815 4.640 -0.000 0.000 0.216 39 D C -0.399 175.860 176.300 -0.068 0.000 1.110 39 D CA -0.158 53.782 54.000 -0.101 0.000 0.841 39 D CB 0.576 41.320 40.800 -0.093 0.000 1.040 39 D HN 0.044 nan 8.370 nan 0.000 0.505 40 L N 1.426 122.606 121.223 -0.071 0.000 2.384 40 L HA 0.473 4.813 4.340 -0.000 0.000 0.258 40 L C -0.226 176.623 176.870 -0.035 0.000 1.266 40 L CA -0.177 54.635 54.840 -0.048 0.000 1.162 40 L CB -1.315 40.715 42.059 -0.048 0.000 1.375 40 L HN 0.140 nan 8.230 nan 0.000 0.420 41 A N 3.338 126.144 122.820 -0.023 0.000 2.171 41 A HA -0.073 4.247 4.320 -0.000 0.000 0.261 41 A C 0.317 177.902 177.584 0.001 0.000 1.376 41 A CA 0.821 52.854 52.037 -0.006 0.000 0.712 41 A CB -2.109 16.891 19.000 -0.001 0.000 1.171 41 A HN 1.064 nan 8.150 nan 0.000 0.312 42 N N -0.573 118.131 118.700 0.006 0.000 3.267 42 N HA 0.093 4.833 4.740 -0.000 0.000 0.355 42 N C -0.164 175.363 175.510 0.029 0.000 1.328 42 N CA 0.198 53.265 53.050 0.028 0.000 0.849 42 N CB -0.142 38.338 38.487 -0.012 0.000 1.999 42 N HN 0.549 nan 8.380 nan 0.000 0.396 43 D N -0.087 120.330 120.400 0.029 0.000 2.838 43 D HA 0.347 4.987 4.640 -0.000 0.000 0.245 43 D C 1.103 177.379 176.300 -0.039 0.000 1.424 43 D CA 0.820 54.841 54.000 0.036 0.000 1.214 43 D CB -0.369 40.504 40.800 0.121 0.000 0.937 43 D HN 0.596 nan 8.370 nan 0.000 0.232 44 G N -0.971 107.761 108.800 -0.114 0.000 3.414 44 G HA2 0.311 4.271 3.960 -0.000 0.000 0.189 44 G HA3 0.311 4.271 3.960 -0.000 0.000 0.189 44 G C 0.466 175.190 174.900 -0.293 0.000 1.329 44 G CA -0.129 44.882 45.100 -0.149 0.000 0.851 44 G HN 0.210 nan 8.290 nan 0.000 0.671 45 Y N 0.797 120.872 120.300 -0.374 0.000 2.228 45 Y HA 0.185 4.735 4.550 -0.000 0.000 0.267 45 Y C 1.708 177.311 175.900 -0.496 0.000 1.072 45 Y CA 1.652 59.548 58.100 -0.340 0.000 1.068 45 Y CB -0.337 37.986 38.460 -0.229 0.000 1.015 45 Y HN 0.744 nan 8.280 nan 0.000 0.474 46 R N 0.215 120.470 120.500 -0.408 0.000 3.948 46 R HA 0.007 4.347 4.340 -0.000 0.000 0.462 46 R C -1.471 174.563 176.300 -0.442 0.000 0.241 46 R CA 0.281 56.009 56.100 -0.620 0.000 1.455 46 R CB -1.571 27.949 30.300 -1.300 0.000 1.112 46 R HN 0.884 nan 8.270 nan 0.000 0.510 47 A N 1.888 124.417 122.820 -0.485 0.000 2.364 47 A HA 0.388 4.708 4.320 -0.000 0.000 0.303 47 A C -0.285 177.224 177.584 -0.126 0.000 1.078 47 A CA -0.431 51.458 52.037 -0.247 0.000 0.970 47 A CB 0.430 19.375 19.000 -0.091 0.000 1.497 47 A HN 0.640 nan 8.150 nan 0.000 0.376 48 I N 1.395 121.907 120.570 -0.098 0.000 2.813 48 I HA 0.134 4.304 4.170 -0.000 0.000 0.287 48 I C 0.594 176.794 176.117 0.138 0.000 1.196 48 I CA 0.895 62.301 61.300 0.177 0.000 1.421 48 I CB 0.974 39.116 38.000 0.237 0.000 1.365 48 I HN 0.772 nan 8.210 nan 0.000 0.591 49 Q N 6.010 125.911 119.800 0.168 0.000 2.289 49 Q HA 0.546 4.886 4.340 -0.000 0.000 0.270 49 Q C -1.754 174.309 176.000 0.105 0.000 1.038 49 Q CA -0.721 55.151 55.803 0.116 0.000 0.812 49 Q CB 2.103 30.900 28.738 0.098 0.000 1.300 49 Q HN 0.476 nan 8.270 nan 0.000 0.427 50 V N 0.512 120.479 119.914 0.087 0.000 2.439 50 V HA 0.540 4.660 4.120 -0.000 0.000 0.277 50 V C -0.781 175.345 176.094 0.054 0.000 1.008 50 V CA -0.534 61.807 62.300 0.069 0.000 0.846 50 V CB 1.211 33.076 31.823 0.070 0.000 1.031 50 V HN 0.691 nan 8.190 nan 0.000 0.441 51 T N 3.208 117.788 114.554 0.044 0.000 2.821 51 T HA 0.785 5.135 4.350 -0.000 0.000 0.307 51 T C -0.119 174.597 174.700 0.026 0.000 1.034 51 T CA -0.144 61.978 62.100 0.036 0.000 0.953 51 T CB 1.231 70.121 68.868 0.036 0.000 0.968 51 T HN 0.982 nan 8.240 nan 0.000 0.462 52 T N 1.407 115.974 114.554 0.021 0.000 2.752 52 T HA 0.438 4.788 4.350 -0.000 0.000 0.309 52 T C -0.693 174.012 174.700 0.009 0.000 1.863 52 T CA -0.562 61.547 62.100 0.014 0.000 1.000 52 T CB 0.603 69.477 68.868 0.011 0.000 1.902 52 T HN 0.649 nan 8.240 nan 0.000 0.519 53 G N 1.456 110.259 108.800 0.006 0.000 3.628 53 G HA2 0.614 4.574 3.960 -0.000 0.000 0.328 53 G HA3 0.614 4.574 3.960 -0.000 0.000 0.328 53 G C 0.221 175.118 174.900 -0.004 0.000 1.200 53 G CA 0.276 45.377 45.100 0.002 0.000 1.364 53 G HN 0.923 nan 8.290 nan 0.000 0.503 54 A N 1.902 124.716 122.820 -0.011 0.000 2.371 54 A HA 0.467 4.787 4.320 -0.000 0.000 0.257 54 A C 0.713 178.285 177.584 -0.020 0.000 1.089 54 A CA -0.443 51.584 52.037 -0.017 0.000 0.794 54 A CB 0.483 19.469 19.000 -0.024 0.000 1.029 54 A HN 0.530 nan 8.150 nan 0.000 0.488 55 K N 1.970 122.359 120.400 -0.018 0.000 2.054 55 K HA 0.022 4.342 4.320 -0.000 0.000 0.242 55 K C 0.314 176.899 176.600 -0.026 0.000 1.157 55 K CA -0.089 56.187 56.287 -0.018 0.000 1.079 55 K CB 0.204 32.696 32.500 -0.013 0.000 1.331 55 K HN 0.637 nan 8.250 nan 0.000 0.317 56 K N 0.636 121.017 120.400 -0.033 0.000 2.362 56 K HA -0.226 4.094 4.320 -0.000 0.000 0.202 56 K C 1.630 178.209 176.600 -0.035 0.000 1.045 56 K CA 1.426 57.687 56.287 -0.044 0.000 0.936 56 K CB -0.465 32.005 32.500 -0.050 0.000 0.747 56 K HN 0.404 nan 8.250 nan 0.000 0.467 57 A N 1.501 124.305 122.820 -0.026 0.000 1.877 57 A HA -0.124 4.196 4.320 -0.000 0.000 0.216 57 A C 0.446 178.017 177.584 -0.021 0.000 1.186 57 A CA 1.431 53.455 52.037 -0.022 0.000 0.620 57 A CB -0.751 18.239 19.000 -0.016 0.000 0.822 57 A HN 0.755 nan 8.150 nan 0.000 0.443 58 N N -4.440 114.248 118.700 -0.020 0.000 2.718 58 N HA 0.568 5.308 4.740 -0.000 0.000 0.260 58 N C -0.379 175.122 175.510 -0.016 0.000 1.089 58 N CA -0.678 52.361 53.050 -0.017 0.000 1.021 58 N CB 1.731 40.210 38.487 -0.014 0.000 1.618 58 N HN 0.034 nan 8.380 nan 0.000 0.554 59 R N 1.274 121.764 120.500 -0.016 0.000 2.557 59 R HA 0.011 4.351 4.340 -0.000 0.000 0.028 59 R C -1.516 174.775 176.300 -0.015 0.000 0.822 59 R CA 1.564 57.656 56.100 -0.014 0.000 3.330 59 R CB -0.743 29.548 30.300 -0.015 0.000 0.820 59 R HN 0.649 nan 8.270 nan 0.000 0.560 60 V N 1.306 121.208 119.914 -0.020 0.000 2.398 60 V HA 0.726 4.846 4.120 -0.000 0.000 0.286 60 V C 0.671 176.752 176.094 -0.022 0.000 1.026 60 V CA -0.118 62.170 62.300 -0.019 0.000 0.868 60 V CB 1.656 33.464 31.823 -0.024 0.000 0.982 60 V HN 0.360 nan 8.190 nan 0.000 0.443 61 T N 3.590 118.136 114.554 -0.013 0.000 3.587 61 T HA 0.103 4.453 4.350 -0.000 0.000 0.221 61 T C 1.765 176.465 174.700 -0.001 0.000 0.921 61 T CA 0.557 62.651 62.100 -0.012 0.000 1.426 61 T CB -0.175 68.689 68.868 -0.008 0.000 1.340 61 T HN 0.799 nan 8.240 nan 0.000 0.423 62 K N 2.120 122.525 120.400 0.009 0.000 2.107 62 K HA -0.149 4.171 4.320 -0.000 0.000 0.211 62 K C -0.750 175.873 176.600 0.038 0.000 1.049 62 K CA 1.768 58.070 56.287 0.024 0.000 0.927 62 K CB -2.300 30.214 32.500 0.023 0.000 0.714 62 K HN 0.368 nan 8.250 nan 0.000 0.452 63 P HA -0.148 nan 4.420 nan 0.000 0.217 63 P C 1.526 178.848 177.300 0.036 0.000 1.150 63 P CA 1.514 64.636 63.100 0.037 0.000 0.832 63 P CB 0.049 31.757 31.700 0.014 0.000 0.787 64 E N 0.796 120.991 120.200 -0.009 0.000 2.118 64 E HA -0.156 4.194 4.350 -0.000 0.000 0.195 64 E C 2.001 178.654 176.600 0.088 0.000 0.992 64 E CA 1.710 58.072 56.400 -0.064 0.000 0.804 64 E CB -0.826 28.833 29.700 -0.069 0.000 0.741 64 E HN 0.186 nan 8.360 nan 0.000 0.458 65 A N -0.388 122.496 122.820 0.106 0.000 2.132 65 A HA 0.224 4.544 4.320 -0.000 0.000 0.213 65 A C 2.143 179.864 177.584 0.228 0.000 1.154 65 A CA 0.691 52.827 52.037 0.165 0.000 0.753 65 A CB -0.366 18.683 19.000 0.081 0.000 0.826 65 A HN 0.343 nan 8.150 nan 0.000 0.469 66 G N -1.030 107.879 108.800 0.182 0.000 2.848 66 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.208 66 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.208 66 G C 1.149 176.183 174.900 0.223 0.000 1.152 66 G CA 1.083 46.283 45.100 0.167 0.000 0.789 66 G HN 0.771 nan 8.290 nan 0.000 0.531 67 H N -1.710 117.434 119.070 0.124 0.000 2.986 67 H HA 0.165 4.721 4.556 -0.000 0.000 0.267 67 H C 1.335 176.773 175.328 0.182 0.000 1.072 67 H CA -0.932 55.191 56.048 0.125 0.000 1.202 67 H CB -0.645 29.178 29.762 0.103 0.000 1.535 67 H HN 0.277 nan 8.280 nan 0.000 0.522 68 F N 2.515 122.426 119.950 -0.064 0.000 2.529 68 F HA 0.061 4.588 4.527 -0.000 0.000 0.297 68 F C 1.361 177.059 175.800 -0.171 0.000 1.114 68 F CA 0.345 58.239 58.000 -0.177 0.000 1.467 68 F CB 0.036 39.037 39.000 0.002 0.000 1.096 68 F HN 0.285 nan 8.300 nan 0.000 0.586 69 A N 1.603 124.336 122.820 -0.145 0.000 3.004 69 A HA 0.013 4.333 4.320 -0.000 0.000 0.254 69 A C 0.838 178.286 177.584 -0.225 0.000 1.857 69 A CA 0.238 52.154 52.037 -0.200 0.000 1.460 69 A CB -1.030 17.923 19.000 -0.079 0.000 0.963 69 A HN 0.466 nan 8.150 nan 0.000 0.624 70 K N -1.805 118.401 120.400 -0.324 0.000 3.239 70 K HA -0.146 4.174 4.320 -0.000 0.000 0.270 70 K C -0.052 176.448 176.600 -0.167 0.000 1.049 70 K CA 0.950 57.099 56.287 -0.231 0.000 0.769 70 K CB -1.960 30.433 32.500 -0.178 0.000 1.305 70 K HN 1.320 nan 8.250 nan 0.000 0.469 71 A N -0.372 122.306 122.820 -0.236 0.000 2.548 71 A HA 0.983 5.303 4.320 -0.000 0.000 0.262 71 A C 0.307 177.839 177.584 -0.087 0.000 1.271 71 A CA -0.231 51.700 52.037 -0.176 0.000 0.839 71 A CB 1.641 20.514 19.000 -0.211 0.000 1.381 71 A HN 0.939 nan 8.150 nan 0.000 0.468 72 G N -2.623 106.259 108.800 0.136 0.000 2.547 72 G HA2 0.604 4.564 3.960 -0.000 0.000 0.291 72 G HA3 0.604 4.564 3.960 -0.000 0.000 0.291 72 G C -0.740 174.312 174.900 0.253 0.000 1.471 72 G CA 0.221 45.480 45.100 0.265 0.000 0.798 72 G HN 1.879 nan 8.290 nan 0.000 0.504 73 V N -0.812 119.210 119.914 0.180 0.000 5.842 73 V HA -0.182 3.938 4.120 -0.000 0.000 0.251 73 V C 0.461 176.581 176.094 0.043 0.000 0.667 73 V CA 1.236 63.588 62.300 0.086 0.000 0.844 73 V CB -1.314 30.552 31.823 0.072 0.000 0.924 73 V HN 1.194 nan 8.190 nan 0.000 0.443 74 E N 2.288 122.448 120.200 -0.067 0.000 2.360 74 E HA 0.646 4.996 4.350 -0.000 0.000 0.269 74 E C 0.380 176.940 176.600 -0.066 0.000 1.022 74 E CA 0.786 57.087 56.400 -0.165 0.000 0.887 74 E CB 1.465 30.953 29.700 -0.353 0.000 0.990 74 E HN 0.849 nan 8.360 nan 0.000 0.426 75 A N 3.055 125.853 122.820 -0.036 0.000 3.969 75 A HA 0.814 5.134 4.320 -0.000 0.000 0.168 75 A C 0.762 178.340 177.584 -0.011 0.000 0.806 75 A CA -0.042 51.988 52.037 -0.012 0.000 0.871 75 A CB 0.039 19.047 19.000 0.013 0.000 1.498 75 A HN 0.675 nan 8.150 nan 0.000 0.779 76 G N -0.528 108.274 108.800 0.003 0.000 3.022 76 G HA2 0.406 4.366 3.960 -0.000 0.000 0.157 76 G HA3 0.406 4.366 3.960 -0.000 0.000 0.157 76 G C 0.365 175.271 174.900 0.010 0.000 1.691 76 G CA -0.231 44.871 45.100 0.003 0.000 1.079 76 G HN 0.749 nan 8.290 nan 0.000 0.549 77 R N 0.121 120.628 120.500 0.013 0.000 2.594 77 R HA 0.402 4.742 4.340 -0.000 0.000 0.272 77 R C 0.079 176.399 176.300 0.034 0.000 1.074 77 R CA 0.192 56.301 56.100 0.015 0.000 1.105 77 R CB 0.330 30.634 30.300 0.006 0.000 1.008 77 R HN 0.447 nan 8.270 nan 0.000 0.472 78 G N 3.901 112.728 108.800 0.045 0.000 2.371 78 G HA2 0.510 4.470 3.960 -0.000 0.000 0.326 78 G HA3 0.510 4.470 3.960 -0.000 0.000 0.326 78 G C -0.570 174.383 174.900 0.088 0.000 1.127 78 G CA -0.745 44.407 45.100 0.086 0.000 0.885 78 G HN 0.457 nan 8.290 nan 0.000 0.477 79 L N -0.139 121.170 121.223 0.143 0.000 2.298 79 L HA 0.677 5.017 4.340 -0.000 0.000 0.268 79 L C -0.530 176.576 176.870 0.393 0.000 1.010 79 L CA -1.125 53.814 54.840 0.165 0.000 0.812 79 L CB 1.868 44.000 42.059 0.122 0.000 1.331 79 L HN 0.414 nan 8.230 nan 0.000 0.450 80 W N -0.392 120.935 121.300 0.046 0.000 2.869 80 W HA 0.582 5.242 4.660 -0.000 0.000 0.345 80 W C 0.003 176.567 176.519 0.075 0.000 1.191 80 W CA -0.280 57.092 57.345 0.045 0.000 1.104 80 W CB 1.246 30.727 29.460 0.034 0.000 1.471 80 W HN 0.304 nan 8.180 nan 0.000 0.612 81 E N -0.564 119.775 120.200 0.232 0.000 2.415 81 E HA 0.546 4.896 4.350 -0.000 0.000 0.255 81 E C -1.427 175.279 176.600 0.176 0.000 0.936 81 E CA -0.704 55.815 56.400 0.199 0.000 0.876 81 E CB 1.843 31.595 29.700 0.087 0.000 1.696 81 E HN 0.127 nan 8.360 nan 0.000 0.435 82 F N -0.408 119.549 119.950 0.011 0.000 2.980 82 F HA 0.402 4.929 4.527 -0.000 0.000 0.335 82 F C 0.566 176.274 175.800 -0.154 0.000 1.210 82 F CA -0.763 57.228 58.000 -0.015 0.000 0.986 82 F CB 0.864 39.856 39.000 -0.014 0.000 1.469 82 F HN 0.124 nan 8.300 nan 0.000 0.519 83 R N 0.539 120.932 120.500 -0.178 0.000 2.861 83 R HA 0.325 4.665 4.340 -0.000 0.000 0.268 83 R C -0.243 175.888 176.300 -0.282 0.000 1.027 83 R CA 0.717 56.377 56.100 -0.732 0.000 1.163 83 R CB 0.121 29.796 30.300 -1.042 0.000 1.060 83 R HN 0.689 nan 8.270 nan 0.000 0.483 84 L N 1.110 122.177 121.223 -0.259 0.000 5.779 84 L HA 0.150 4.490 4.340 -0.000 0.000 0.585 84 L C -0.232 176.601 176.870 -0.061 0.000 0.604 84 L CA 1.429 56.210 54.840 -0.098 0.000 2.463 84 L CB -0.573 41.468 42.059 -0.030 0.000 1.850 84 L HN 0.847 nan 8.230 nan 0.000 0.564 85 A N 0.009 122.782 122.820 -0.078 0.000 2.860 85 A HA -0.236 4.084 4.320 -0.000 0.000 0.267 85 A C 0.673 178.269 177.584 0.020 0.000 1.421 85 A CA 1.468 53.505 52.037 -0.000 0.000 0.831 85 A CB -2.092 16.907 19.000 -0.002 0.000 1.041 85 A HN 0.631 nan 8.150 nan 0.000 0.623 86 E N 0.229 120.442 120.200 0.022 0.000 2.425 86 E HA 0.348 4.698 4.350 -0.000 0.000 0.258 86 E C 1.431 178.054 176.600 0.038 0.000 1.151 86 E CA 0.660 57.081 56.400 0.035 0.000 0.958 86 E CB 0.482 30.204 29.700 0.037 0.000 0.968 86 E HN 0.621 nan 8.360 nan 0.000 0.451 87 G N 1.247 110.070 108.800 0.038 0.000 2.679 87 G HA2 0.007 3.967 3.960 -0.000 0.000 0.158 87 G HA3 0.007 3.967 3.960 -0.000 0.000 0.158 87 G C 0.088 175.010 174.900 0.037 0.000 1.702 87 G CA 0.513 45.635 45.100 0.036 0.000 1.041 87 G HN 0.597 nan 8.290 nan 0.000 0.507 88 E N -2.385 117.848 120.200 0.055 0.000 2.401 88 E HA -0.042 4.308 4.350 -0.000 0.000 0.276 88 E C 0.156 176.812 176.600 0.093 0.000 1.184 88 E CA -0.447 55.988 56.400 0.059 0.000 0.902 88 E CB 0.223 29.950 29.700 0.044 0.000 1.356 88 E HN 0.419 nan 8.360 nan 0.000 0.420 89 E N 1.140 121.388 120.200 0.080 0.000 2.510 89 E HA -0.130 4.220 4.350 -0.000 0.000 0.202 89 E C 0.930 177.587 176.600 0.095 0.000 1.072 89 E CA 0.308 56.747 56.400 0.065 0.000 0.883 89 E CB -0.214 29.504 29.700 0.031 0.000 0.818 89 E HN 0.371 nan 8.360 nan 0.000 0.548 90 F N 0.477 120.412 119.950 -0.025 0.000 2.605 90 F HA -0.143 4.384 4.527 -0.000 0.000 0.296 90 F C 1.750 177.539 175.800 -0.018 0.000 1.146 90 F CA 1.557 59.542 58.000 -0.024 0.000 1.478 90 F CB 0.117 39.104 39.000 -0.022 0.000 1.107 90 F HN 0.092 nan 8.300 nan 0.000 0.600 91 T N -3.505 111.069 114.554 0.033 0.000 3.550 91 T HA 0.033 4.383 4.350 -0.000 0.000 0.186 91 T C 1.150 175.843 174.700 -0.013 0.000 0.864 91 T CA 0.683 62.776 62.100 -0.012 0.000 0.981 91 T CB -0.788 68.105 68.868 0.042 0.000 1.099 91 T HN -0.233 nan 8.240 nan 0.000 0.308 92 V N 1.455 121.378 119.914 0.015 0.000 2.725 92 V HA 0.432 4.552 4.120 -0.000 0.000 0.247 92 V C 1.628 177.731 176.094 0.016 0.000 1.058 92 V CA 1.872 64.180 62.300 0.013 0.000 1.080 92 V CB -0.545 31.292 31.823 0.023 0.000 0.713 92 V HN 1.217 nan 8.190 nan 0.000 0.465 93 G N 0.887 109.701 108.800 0.024 0.000 2.323 93 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.292 93 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.292 93 G C -0.015 174.905 174.900 0.034 0.000 1.040 93 G CA 0.966 46.081 45.100 0.024 0.000 0.942 93 G HN 0.691 nan 8.290 nan 0.000 0.506 94 Q N -1.319 118.505 119.800 0.039 0.000 2.438 94 Q HA 0.590 4.930 4.340 -0.000 0.000 0.272 94 Q C -0.270 175.760 176.000 0.050 0.000 0.994 94 Q CA -0.234 55.597 55.803 0.046 0.000 0.887 94 Q CB 1.863 30.626 28.738 0.043 0.000 1.432 94 Q HN 0.344 nan 8.270 nan 0.000 0.392 95 S N 1.088 116.821 115.700 0.057 0.000 2.713 95 S HA 0.818 5.288 4.470 -0.000 0.000 0.296 95 S C -0.391 174.251 174.600 0.070 0.000 1.114 95 S CA -0.346 57.895 58.200 0.067 0.000 0.997 95 S CB 0.669 63.913 63.200 0.073 0.000 1.249 95 S HN 0.522 nan 8.310 nan 0.000 0.534 96 I N -0.819 119.806 120.570 0.092 0.000 3.710 96 I HA 0.446 4.616 4.170 -0.000 0.000 0.293 96 I C 0.025 176.219 176.117 0.127 0.000 1.170 96 I CA -0.781 60.575 61.300 0.093 0.000 1.186 96 I CB 1.117 39.167 38.000 0.083 0.000 1.308 96 I HN 0.533 nan 8.210 nan 0.000 0.437 97 S N 0.182 115.969 115.700 0.144 0.000 2.749 97 S HA 0.511 4.981 4.470 -0.000 0.000 0.246 97 S C -0.703 174.100 174.600 0.338 0.000 1.023 97 S CA -0.281 58.029 58.200 0.184 0.000 1.012 97 S CB 0.196 63.465 63.200 0.114 0.000 0.942 97 S HN 0.423 nan 8.310 nan 0.000 0.531 98 V N 1.386 121.485 119.914 0.308 0.000 2.915 98 V HA 0.446 4.566 4.120 -0.000 0.000 0.273 98 V C -1.379 174.610 176.094 -0.174 0.000 1.538 98 V CA -0.358 61.996 62.300 0.090 0.000 0.946 98 V CB 1.763 33.607 31.823 0.036 0.000 1.183 98 V HN 0.412 nan 8.190 nan 0.000 0.446 99 E N 5.418 125.261 120.200 -0.594 0.000 3.529 99 E HA 0.139 4.489 4.350 -0.000 0.000 0.268 99 E C 0.321 176.669 176.600 -0.420 0.000 1.217 99 E CA 0.526 56.713 56.400 -0.355 0.000 1.787 99 E CB 0.649 30.262 29.700 -0.145 0.000 2.123 99 E HN 0.652 nan 8.360 nan 0.000 0.855 100 L N 0.838 121.800 121.223 -0.436 0.000 3.174 100 L HA 0.324 4.664 4.340 -0.000 0.000 0.283 100 L C 0.958 177.701 176.870 -0.213 0.000 1.187 100 L CA -0.095 54.585 54.840 -0.266 0.000 1.018 100 L CB 0.131 42.126 42.059 -0.107 0.000 1.433 100 L HN 0.247 nan 8.230 nan 0.000 0.593 101 F N 0.387 120.338 119.950 0.002 0.000 2.729 101 F HA 0.580 5.107 4.527 -0.000 0.000 0.299 101 F C 1.044 176.844 175.800 -0.001 0.000 1.292 101 F CA -0.101 57.899 58.000 0.000 0.000 1.450 101 F CB -1.584 37.418 39.000 0.003 0.000 1.109 101 F HN 0.185 nan 8.300 nan 0.000 0.561 102 A N -0.259 122.570 122.820 0.015 0.000 6.338 102 A HA -0.013 4.307 4.320 -0.000 0.000 0.226 102 A C -0.642 176.992 177.584 0.084 0.000 2.343 102 A CA 0.598 52.664 52.037 0.048 0.000 0.694 102 A CB -1.703 17.355 19.000 0.097 0.000 0.874 102 A HN 0.646 nan 8.150 nan 0.000 0.351 103 D N -4.032 116.420 120.400 0.086 0.000 2.694 103 D HA 0.572 5.212 4.640 -0.000 0.000 0.260 103 D C 0.568 176.906 176.300 0.063 0.000 1.250 103 D CA 0.895 54.951 54.000 0.094 0.000 0.763 103 D CB 1.489 42.314 40.800 0.041 0.000 1.311 103 D HN 1.841 nan 8.370 nan 0.000 0.420 104 V N -1.658 118.291 119.914 0.058 0.000 0.497 104 V HA -0.397 3.723 4.120 -0.000 0.000 0.072 104 V C 0.963 177.075 176.094 0.030 0.000 2.746 104 V CA 2.271 64.592 62.300 0.035 0.000 3.772 104 V CB -2.343 29.492 31.823 0.020 0.000 1.136 104 V HN 0.718 nan 8.190 nan 0.000 1.139 105 K N 2.275 122.699 120.400 0.040 0.000 2.170 105 K HA 0.340 4.660 4.320 -0.000 0.000 0.241 105 K C 0.005 176.618 176.600 0.023 0.000 1.071 105 K CA 0.196 56.501 56.287 0.030 0.000 0.822 105 K CB 0.015 32.538 32.500 0.040 0.000 1.097 105 K HN 0.537 nan 8.250 nan 0.000 0.522 106 K N -0.479 119.928 120.400 0.012 0.000 2.143 106 K HA 0.468 4.788 4.320 -0.000 0.000 0.272 106 K C -1.046 175.551 176.600 -0.004 0.000 1.001 106 K CA -0.956 55.333 56.287 0.003 0.000 0.915 106 K CB 1.811 34.310 32.500 -0.002 0.000 1.047 106 K HN 0.338 nan 8.250 nan 0.000 0.458 107 V N 3.085 122.992 119.914 -0.012 0.000 2.483 107 V HA 0.194 4.314 4.120 -0.000 0.000 0.297 107 V C -1.275 174.802 176.094 -0.028 0.000 1.027 107 V CA -0.745 61.538 62.300 -0.030 0.000 0.855 107 V CB 1.244 33.040 31.823 -0.045 0.000 0.995 107 V HN 0.909 nan 8.190 nan 0.000 0.424 108 D N 5.784 126.166 120.400 -0.030 0.000 2.358 108 D HA 0.529 5.169 4.640 -0.000 0.000 0.244 108 D C -0.491 175.793 176.300 -0.026 0.000 1.163 108 D CA -0.276 53.710 54.000 -0.024 0.000 0.945 108 D CB 1.769 42.555 40.800 -0.023 0.000 1.152 108 D HN 0.418 nan 8.370 nan 0.000 0.451 109 V N -0.158 119.745 119.914 -0.018 0.000 2.971 109 V HA 0.571 4.691 4.120 -0.000 0.000 0.309 109 V C -0.421 175.667 176.094 -0.010 0.000 1.130 109 V CA -0.589 61.702 62.300 -0.015 0.000 0.964 109 V CB 2.291 34.107 31.823 -0.012 0.000 1.029 109 V HN 0.937 nan 8.190 nan 0.000 0.427 110 T N 0.108 114.658 114.554 -0.007 0.000 3.317 110 T HA 0.567 4.917 4.350 -0.000 0.000 0.361 110 T C 0.326 175.026 174.700 -0.000 0.000 1.499 110 T CA 0.082 62.180 62.100 -0.003 0.000 1.529 110 T CB 0.527 69.394 68.868 -0.002 0.000 0.997 110 T HN 0.962 nan 8.240 nan 0.000 0.624 111 G N 1.093 109.893 108.800 0.000 0.000 2.525 111 G HA2 0.475 4.435 3.960 -0.000 0.000 0.276 111 G HA3 0.475 4.435 3.960 -0.000 0.000 0.276 111 G C -0.339 174.563 174.900 0.003 0.000 1.388 111 G CA -0.647 44.454 45.100 0.002 0.000 1.050 111 G HN 0.547 nan 8.290 nan 0.000 0.520 112 T N 0.519 115.075 114.554 0.005 0.000 2.853 112 T HA 0.385 4.735 4.350 -0.000 0.000 0.317 112 T C 0.490 175.194 174.700 0.006 0.000 1.059 112 T CA -0.098 62.005 62.100 0.005 0.000 0.954 112 T CB 0.854 69.726 68.868 0.006 0.000 0.994 112 T HN 0.564 nan 8.240 nan 0.000 0.479 113 S N 3.470 119.174 115.700 0.006 0.000 2.593 113 S HA 0.002 4.472 4.470 -0.000 0.000 0.300 113 S C 1.500 176.105 174.600 0.009 0.000 1.267 113 S CA 0.042 58.246 58.200 0.007 0.000 1.065 113 S CB 0.241 63.445 63.200 0.006 0.000 0.807 113 S HN 0.642 nan 8.310 nan 0.000 0.499 114 K N 3.512 123.918 120.400 0.010 0.000 2.028 114 K HA 0.058 4.378 4.320 -0.000 0.000 0.228 114 K C 0.843 177.452 176.600 0.015 0.000 0.974 114 K CA 1.328 57.623 56.287 0.012 0.000 1.078 114 K CB -0.607 31.900 32.500 0.012 0.000 0.722 114 K HN 1.022 nan 8.250 nan 0.000 0.503 115 G N 0.416 109.226 108.800 0.017 0.000 3.160 115 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.573 115 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.573 115 G C -0.832 174.084 174.900 0.028 0.000 1.286 115 G CA -0.631 44.482 45.100 0.021 0.000 1.151 115 G HN 0.226 nan 8.290 nan 0.000 0.555 116 K N 1.598 122.016 120.400 0.029 0.000 2.627 116 K HA 0.461 4.781 4.320 -0.000 0.000 0.212 116 K C 1.684 178.318 176.600 0.057 0.000 1.041 116 K CA 0.463 56.773 56.287 0.037 0.000 1.205 116 K CB 0.350 32.870 32.500 0.032 0.000 0.936 116 K HN 1.785 nan 8.250 nan 0.000 0.489 117 G N 1.709 110.547 108.800 0.064 0.000 2.641 117 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.254 117 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.254 117 G C -0.310 174.676 174.900 0.143 0.000 1.315 117 G CA -0.642 44.520 45.100 0.104 0.000 0.907 117 G HN 0.278 nan 8.290 nan 0.000 0.572 118 F N 1.376 121.336 119.950 0.017 0.000 2.568 118 F HA 0.319 4.846 4.527 -0.000 0.000 0.394 118 F C 1.103 176.918 175.800 0.026 0.000 1.032 118 F CA 1.466 59.478 58.000 0.020 0.000 1.242 118 F CB 0.062 39.073 39.000 0.018 0.000 0.966 118 F HN 1.208 nan 8.300 nan 0.000 0.560 119 A N 4.285 126.942 122.820 -0.272 0.000 2.475 119 A HA 0.766 5.086 4.320 -0.000 0.000 0.301 119 A C -0.181 177.272 177.584 -0.219 0.000 1.059 119 A CA -0.159 51.793 52.037 -0.142 0.000 0.710 119 A CB 1.000 19.954 19.000 -0.076 0.000 1.288 119 A HN 1.021 nan 8.150 nan 0.000 0.408 120 G N -0.693 108.067 108.800 -0.067 0.000 2.537 120 G HA2 0.447 4.407 3.960 -0.000 0.000 0.297 120 G HA3 0.447 4.407 3.960 -0.000 0.000 0.297 120 G C 1.099 176.012 174.900 0.021 0.000 1.310 120 G CA 0.487 45.568 45.100 -0.031 0.000 1.027 120 G HN 1.329 nan 8.290 nan 0.000 0.505 121 T N -2.164 112.430 114.554 0.067 0.000 2.684 121 T HA -0.208 4.142 4.350 -0.000 0.000 0.267 121 T C 2.231 177.078 174.700 0.245 0.000 1.036 121 T CA 1.764 63.962 62.100 0.164 0.000 1.148 121 T CB -0.621 68.356 68.868 0.182 0.000 0.863 121 T HN 0.138 nan 8.240 nan 0.000 0.436 122 V N 2.189 122.206 119.914 0.173 0.000 2.688 122 V HA -0.161 3.959 4.120 -0.000 0.000 0.256 122 V C 2.631 178.780 176.094 0.092 0.000 1.084 122 V CA 1.710 64.087 62.300 0.129 0.000 1.103 122 V CB -0.704 31.181 31.823 0.103 0.000 0.688 122 V HN 0.618 nan 8.190 nan 0.000 0.480 123 K N 0.130 120.582 120.400 0.087 0.000 2.108 123 K HA 0.124 4.444 4.320 -0.000 0.000 0.204 123 K C 1.635 178.278 176.600 0.072 0.000 1.036 123 K CA 0.254 56.575 56.287 0.057 0.000 0.965 123 K CB -0.152 32.367 32.500 0.031 0.000 0.804 123 K HN 0.248 nan 8.250 nan 0.000 0.454 124 R N -0.132 120.418 120.500 0.083 0.000 2.849 124 R HA -0.062 4.278 4.340 -0.000 0.000 0.238 124 R C 0.346 176.787 176.300 0.234 0.000 1.403 124 R CA 0.309 56.467 56.100 0.097 0.000 1.303 124 R CB -0.074 30.245 30.300 0.032 0.000 1.191 124 R HN 0.445 nan 8.270 nan 0.000 0.533 125 W N 0.109 121.408 121.300 -0.001 0.000 1.402 125 W HA 0.000 4.660 4.660 0.000 0.000 0.142 125 W C -1.369 175.168 176.519 0.029 0.000 0.643 125 W CA -0.078 57.270 57.345 0.004 0.000 0.689 125 W CB 0.360 29.827 29.460 0.011 0.000 0.608 125 W HN 0.018 nan 8.180 nan 0.000 0.536 126 N N 1.343 119.975 118.700 -0.114 0.000 2.407 126 N HA -0.170 4.570 4.740 -0.000 0.000 0.284 126 N C -1.246 173.991 175.510 -0.455 0.000 1.508 126 N CA 1.782 54.701 53.050 -0.219 0.000 0.779 126 N CB -1.718 36.656 38.487 -0.188 0.000 0.916 126 N HN 0.267 nan 8.380 nan 0.000 0.474 127 F N 0.789 120.411 119.950 -0.548 0.000 2.507 127 F HA 0.065 4.592 4.527 -0.000 0.000 0.278 127 F C -0.679 174.966 175.800 -0.259 0.000 0.898 127 F CA -0.369 57.271 58.000 -0.601 0.000 0.882 127 F CB 0.289 38.553 39.000 -1.225 0.000 1.654 127 F HN 0.531 nan 8.300 nan 0.000 0.576 128 R N 2.843 123.182 120.500 -0.269 0.000 2.378 128 R HA 0.091 4.431 4.340 -0.000 0.000 0.228 128 R C -0.049 175.894 176.300 -0.594 0.000 0.863 128 R CA 0.548 56.529 56.100 -0.198 0.000 0.776 128 R CB 0.347 30.648 30.300 0.003 0.000 1.465 128 R HN 0.856 nan 8.270 nan 0.000 0.310 129 T N -1.067 113.104 114.554 -0.637 0.000 3.141 129 T HA 0.384 4.734 4.350 -0.000 0.000 0.391 129 T C 0.527 174.745 174.700 -0.803 0.000 1.170 129 T CA 0.267 61.851 62.100 -0.859 0.000 1.054 129 T CB 0.817 69.468 68.868 -0.361 0.000 1.487 129 T HN 0.545 nan 8.240 nan 0.000 0.530 130 Q N -1.008 118.652 119.800 -0.234 0.000 0.523 130 Q HA 0.009 4.349 4.340 -0.000 0.000 0.246 130 Q C -1.399 174.755 176.000 0.256 0.000 1.089 130 Q CA 0.348 56.166 55.803 0.025 0.000 0.442 130 Q CB -1.334 27.388 28.738 -0.027 0.000 5.247 130 Q HN 1.083 nan 8.270 nan 0.000 0.301 131 D N -1.337 119.106 120.400 0.071 0.000 2.639 131 D HA 0.671 5.311 4.640 -0.000 0.000 0.271 131 D C -0.823 175.369 176.300 -0.180 0.000 1.254 131 D CA 0.225 54.169 54.000 -0.094 0.000 0.810 131 D CB 1.595 42.192 40.800 -0.338 0.000 1.351 131 D HN 0.588 nan 8.370 nan 0.000 0.427 132 A N 0.535 123.230 122.820 -0.209 0.000 1.971 132 A HA 0.144 4.464 4.320 -0.000 0.000 0.200 132 A C 1.831 179.317 177.584 -0.163 0.000 1.658 132 A CA 1.155 53.104 52.037 -0.147 0.000 0.962 132 A CB -0.436 18.518 19.000 -0.078 0.000 1.053 132 A HN 0.583 nan 8.150 nan 0.000 0.533 133 T N 0.538 114.999 114.554 -0.154 0.000 2.680 133 T HA -0.261 4.089 4.350 -0.000 0.000 0.268 133 T C 1.573 176.259 174.700 -0.024 0.000 1.033 133 T CA 2.269 64.323 62.100 -0.076 0.000 1.152 133 T CB -0.499 68.347 68.868 -0.038 0.000 0.859 133 T HN 0.784 nan 8.240 nan 0.000 0.452 134 H N -2.445 116.627 119.070 0.004 0.000 2.705 134 H HA 0.459 5.015 4.556 -0.000 0.000 0.269 134 H C 1.839 177.172 175.328 0.009 0.000 0.998 134 H CA 0.568 56.620 56.048 0.005 0.000 1.193 134 H CB 0.215 29.979 29.762 0.004 0.000 1.485 134 H HN 0.431 nan 8.280 nan 0.000 0.521 135 G N 0.842 109.578 108.800 -0.106 0.000 2.834 135 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.204 135 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.204 135 G C 0.513 175.401 174.900 -0.019 0.000 1.176 135 G CA 0.033 45.127 45.100 -0.011 0.000 0.818 135 G HN 0.298 nan 8.290 nan 0.000 0.638 136 N N -0.024 118.642 118.700 -0.056 0.000 2.690 136 N HA -0.195 4.545 4.740 -0.000 0.000 0.249 136 N C 1.368 176.874 175.510 -0.007 0.000 1.125 136 N CA 1.193 54.227 53.050 -0.027 0.000 0.794 136 N CB -0.998 37.480 38.487 -0.016 0.000 1.152 136 N HN 0.363 nan 8.380 nan 0.000 0.571 137 S N -0.496 115.203 115.700 -0.002 0.000 2.433 137 S HA 0.228 4.698 4.470 -0.000 0.000 0.216 137 S C 1.848 176.454 174.600 0.010 0.000 1.031 137 S CA 0.521 58.727 58.200 0.010 0.000 0.931 137 S CB 0.284 63.495 63.200 0.019 0.000 0.875 137 S HN 0.425 nan 8.310 nan 0.000 0.553 138 L N -1.136 120.093 121.223 0.009 0.000 2.269 138 L HA 0.484 4.824 4.340 -0.000 0.000 0.200 138 L C 0.263 177.142 176.870 0.016 0.000 1.069 138 L CA 0.173 55.021 54.840 0.012 0.000 0.804 138 L CB -1.238 40.828 42.059 0.012 0.000 0.987 138 L HN 0.127 nan 8.230 nan 0.000 0.468 139 S N 1.063 116.769 115.700 0.010 0.000 3.697 139 S HA -0.208 4.262 4.470 -0.000 0.000 0.569 139 S C 0.627 175.279 174.600 0.087 0.000 0.803 139 S CA 0.893 59.111 58.200 0.030 0.000 1.299 139 S CB -1.011 62.196 63.200 0.011 0.000 1.561 139 S HN 0.799 nan 8.310 nan 0.000 0.611 140 H N 3.001 122.048 119.070 -0.039 0.000 1.472 140 H HA -0.341 4.215 4.556 -0.000 0.000 0.093 140 H C 2.034 177.362 175.328 0.000 0.000 1.107 140 H CA 2.889 58.921 56.048 -0.027 0.000 1.896 140 H CB -0.318 29.422 29.762 -0.037 0.000 2.253 140 H HN 0.740 nan 8.280 nan 0.000 0.961 141 R N 0.035 120.644 120.500 0.181 0.000 2.292 141 R HA -0.197 4.143 4.340 -0.000 0.000 0.268 141 R C 0.913 177.259 176.300 0.076 0.000 1.150 141 R CA 1.352 57.517 56.100 0.109 0.000 0.993 141 R CB -1.853 28.501 30.300 0.090 0.000 0.901 141 R HN 0.398 nan 8.270 nan 0.000 0.470 142 V N -0.521 119.429 119.914 0.059 0.000 2.872 142 V HA -0.071 4.049 4.120 -0.000 0.000 0.302 142 V C -1.425 174.700 176.094 0.053 0.000 1.166 142 V CA -0.661 61.667 62.300 0.048 0.000 1.298 142 V CB 0.045 31.887 31.823 0.033 0.000 0.894 142 V HN 0.010 nan 8.190 nan 0.000 0.509 143 P HA 0.027 nan 4.420 nan 0.000 0.222 143 P C 1.253 178.586 177.300 0.056 0.000 1.142 143 P CA 2.026 65.159 63.100 0.055 0.000 0.788 143 P CB -0.159 31.561 31.700 0.034 0.000 0.767 144 G N -2.719 106.106 108.800 0.042 0.000 2.213 144 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.236 144 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.236 144 G C 0.069 174.983 174.900 0.023 0.000 0.991 144 G CA -0.033 45.088 45.100 0.035 0.000 0.629 144 G HN 0.261 nan 8.290 nan 0.000 0.517 145 S N -1.093 114.619 115.700 0.019 0.000 3.232 145 S HA -0.153 4.317 4.470 -0.000 0.000 0.706 145 S C -0.299 174.302 174.600 0.003 0.000 0.765 145 S CA 0.809 59.014 58.200 0.009 0.000 1.402 145 S CB -0.654 62.552 63.200 0.009 0.000 1.062 145 S HN 1.391 nan 8.310 nan 0.000 0.744 146 I N 3.338 123.904 120.570 -0.006 0.000 2.359 146 I HA 0.767 4.937 4.170 -0.000 0.000 0.284 146 I C 0.974 177.083 176.117 -0.014 0.000 1.018 146 I CA 0.782 62.077 61.300 -0.010 0.000 1.173 146 I CB 1.132 39.118 38.000 -0.024 0.000 1.326 146 I HN 0.863 nan 8.210 nan 0.000 0.462 147 G N 4.902 113.694 108.800 -0.014 0.000 2.565 147 G HA2 0.532 4.492 3.960 -0.000 0.000 0.142 147 G HA3 0.532 4.492 3.960 -0.000 0.000 0.142 147 G C -1.508 173.373 174.900 -0.031 0.000 1.181 147 G CA -0.362 44.715 45.100 -0.038 0.000 1.066 147 G HN 0.306 nan 8.290 nan 0.000 0.530 148 Q N -0.924 118.852 119.800 -0.041 0.000 2.693 148 Q HA 0.370 4.710 4.340 -0.000 0.000 0.306 148 Q C -0.051 175.933 176.000 -0.026 0.000 0.969 148 Q CA -0.909 54.877 55.803 -0.030 0.000 0.757 148 Q CB 1.509 30.221 28.738 -0.043 0.000 1.494 148 Q HN 0.514 nan 8.270 nan 0.000 0.459 149 N N 0.129 118.818 118.700 -0.018 0.000 2.388 149 N HA -0.048 4.692 4.740 -0.000 0.000 0.176 149 N C -0.867 174.632 175.510 -0.018 0.000 1.062 149 N CA 0.775 53.816 53.050 -0.015 0.000 0.895 149 N CB 0.717 39.199 38.487 -0.008 0.000 1.018 149 N HN 0.489 nan 8.380 nan 0.000 0.456 150 Q N -0.806 118.981 119.800 -0.023 0.000 3.256 150 Q HA 0.131 4.471 4.340 -0.000 0.000 0.182 150 Q C -1.611 174.373 176.000 -0.026 0.000 0.867 150 Q CA -0.521 55.267 55.803 -0.025 0.000 1.337 150 Q CB -0.892 27.835 28.738 -0.017 0.000 1.538 150 Q HN 0.170 nan 8.270 nan 0.000 0.646 151 T N -1.763 112.768 114.554 -0.038 0.000 2.762 151 T HA 0.617 4.967 4.350 -0.000 0.000 0.301 151 T C -1.950 172.719 174.700 -0.052 0.000 1.299 151 T CA -0.746 61.332 62.100 -0.036 0.000 1.005 151 T CB 0.993 69.840 68.868 -0.035 0.000 1.377 151 T HN 0.132 nan 8.240 nan 0.000 0.504 152 P HA 0.166 nan 4.420 nan 0.000 0.212 152 P C 1.267 178.505 177.300 -0.104 0.000 1.178 152 P CA 1.887 64.960 63.100 -0.046 0.000 0.915 152 P CB -0.991 30.702 31.700 -0.012 0.000 0.788 153 G N -0.477 108.224 108.800 -0.165 0.000 2.566 153 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.308 153 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.308 153 G C 0.432 175.112 174.900 -0.367 0.000 1.317 153 G CA 0.677 45.543 45.100 -0.389 0.000 0.930 153 G HN 0.529 nan 8.290 nan 0.000 0.547 154 K N -2.656 117.477 120.400 -0.445 0.000 1.603 154 K HA 0.101 4.421 4.320 -0.000 0.000 0.100 154 K C 0.993 177.415 176.600 -0.296 0.000 2.121 154 K CA 0.952 57.081 56.287 -0.264 0.000 0.922 154 K CB -0.764 31.643 32.500 -0.154 0.000 2.417 154 K HN 1.522 nan 8.250 nan 0.000 0.361 155 V N 0.437 120.070 119.914 -0.468 0.000 1.328 155 V HA -0.374 3.746 4.120 -0.000 0.000 0.046 155 V C -0.137 175.837 176.094 -0.201 0.000 1.825 155 V CA 2.365 64.474 62.300 -0.320 0.000 2.663 155 V CB -1.092 30.652 31.823 -0.131 0.000 1.538 155 V HN 0.475 nan 8.190 nan 0.000 0.947 156 F N -1.679 118.256 119.950 -0.024 0.000 2.146 156 F HA -0.095 4.432 4.527 -0.000 0.000 0.469 156 F C 0.066 175.850 175.800 -0.027 0.000 1.272 156 F CA 0.674 58.658 58.000 -0.026 0.000 1.486 156 F CB -0.650 38.330 39.000 -0.034 0.000 3.030 156 F HN 0.297 nan 8.300 nan 0.000 0.636 157 K N 2.083 122.596 120.400 0.189 0.000 2.142 157 K HA 0.568 4.888 4.320 -0.000 0.000 0.250 157 K C 0.688 177.322 176.600 0.057 0.000 1.148 157 K CA 0.743 57.082 56.287 0.087 0.000 1.040 157 K CB 0.078 32.614 32.500 0.061 0.000 1.569 157 K HN 1.162 nan 8.250 nan 0.000 0.361 158 G N 2.900 111.729 108.800 0.048 0.000 2.870 158 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.216 158 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.216 158 G C -0.718 174.179 174.900 -0.004 0.000 0.973 158 G CA -0.234 44.873 45.100 0.011 0.000 0.807 158 G HN 0.556 nan 8.290 nan 0.000 0.573 159 K N 1.658 122.073 120.400 0.026 0.000 2.448 159 K HA 0.425 4.745 4.320 -0.000 0.000 0.278 159 K C 0.291 176.864 176.600 -0.046 0.000 1.009 159 K CA -0.171 56.113 56.287 -0.005 0.000 0.995 159 K CB 0.900 33.433 32.500 0.056 0.000 0.917 159 K HN 0.279 nan 8.250 nan 0.000 0.481 160 K N 3.775 124.114 120.400 -0.101 0.000 2.270 160 K HA 0.154 4.474 4.320 -0.000 0.000 0.276 160 K C -0.361 176.180 176.600 -0.100 0.000 1.023 160 K CA -0.210 56.011 56.287 -0.110 0.000 0.955 160 K CB 0.490 32.891 32.500 -0.165 0.000 0.975 160 K HN 0.750 nan 8.250 nan 0.000 0.471 161 M N 1.881 121.439 119.600 -0.071 0.000 2.803 161 M HA 0.325 4.805 4.480 -0.000 0.000 0.283 161 M C 0.977 177.236 176.300 -0.069 0.000 1.149 161 M CA -0.778 54.489 55.300 -0.056 0.000 0.852 161 M CB 0.293 32.871 32.600 -0.035 0.000 1.731 161 M HN 0.700 nan 8.290 nan 0.000 0.483 162 A N 0.427 123.194 122.820 -0.089 0.000 1.821 162 A HA 0.404 4.724 4.320 -0.000 0.000 0.215 162 A C 1.081 178.479 177.584 -0.309 0.000 1.216 162 A CA 1.883 53.810 52.037 -0.184 0.000 0.615 162 A CB -1.356 17.512 19.000 -0.220 0.000 0.862 162 A HN 1.339 nan 8.150 nan 0.000 0.450 163 G N -2.036 106.499 108.800 -0.442 0.000 2.796 163 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.571 163 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.571 163 G C -0.214 174.260 174.900 -0.710 0.000 1.370 163 G CA 0.323 45.183 45.100 -0.399 0.000 0.856 163 G HN 0.869 nan 8.290 nan 0.000 0.538 164 Q N -1.633 117.988 119.800 -0.299 0.000 2.994 164 Q HA 0.891 5.231 4.340 -0.000 0.000 0.189 164 Q C 0.315 176.282 176.000 -0.054 0.000 1.108 164 Q CA -0.445 55.292 55.803 -0.111 0.000 0.683 164 Q CB 0.858 29.713 28.738 0.195 0.000 3.959 164 Q HN 1.228 nan 8.270 nan 0.000 0.357 165 M N -1.861 117.756 119.600 0.028 0.000 3.493 165 M HA 0.570 5.050 4.480 -0.000 0.000 0.300 165 M C -1.855 174.467 176.300 0.037 0.000 1.288 165 M CA 0.516 55.827 55.300 0.019 0.000 0.867 165 M CB 1.611 34.219 32.600 0.013 0.000 1.735 165 M HN 0.665 nan 8.290 nan 0.000 0.518 166 G N 0.912 109.728 108.800 0.027 0.000 2.347 166 G HA2 0.142 4.102 3.960 -0.000 0.000 0.477 166 G HA3 0.142 4.102 3.960 -0.000 0.000 0.477 166 G C -1.610 173.301 174.900 0.019 0.000 1.349 166 G CA -0.477 44.639 45.100 0.027 0.000 1.000 166 G HN 1.573 nan 8.290 nan 0.000 0.605 167 N N 0.101 118.812 118.700 0.017 0.000 2.036 167 N HA 0.210 4.950 4.740 -0.000 0.000 0.288 167 N C 0.003 175.519 175.510 0.011 0.000 1.293 167 N CA 1.198 54.256 53.050 0.012 0.000 0.808 167 N CB 0.789 39.283 38.487 0.011 0.000 1.040 167 N HN 0.940 nan 8.380 nan 0.000 0.489 168 E N 1.036 121.241 120.200 0.008 0.000 2.407 168 E HA 0.230 4.580 4.350 -0.000 0.000 0.279 168 E C -0.538 176.065 176.600 0.004 0.000 1.012 168 E CA -0.973 55.431 56.400 0.006 0.000 0.800 168 E CB 1.210 30.914 29.700 0.006 0.000 1.276 168 E HN 0.475 nan 8.360 nan 0.000 0.452 169 R N 0.496 120.998 120.500 0.003 0.000 3.271 169 R HA 0.228 4.568 4.340 -0.000 0.000 0.245 169 R C 0.554 176.854 176.300 0.001 0.000 1.112 169 R CA 0.844 56.946 56.100 0.002 0.000 1.102 169 R CB 0.227 30.527 30.300 0.001 0.000 0.928 169 R HN 0.465 nan 8.270 nan 0.000 0.497 170 V N -2.283 117.630 119.914 -0.000 0.000 6.328 170 V HA -0.029 4.091 4.120 -0.000 0.000 0.084 170 V C -1.282 174.809 176.094 -0.004 0.000 1.002 170 V CA 0.795 63.094 62.300 -0.001 0.000 0.700 170 V CB -0.022 31.800 31.823 -0.000 0.000 1.005 170 V HN 0.924 nan 8.190 nan 0.000 0.719 171 T N 0.640 115.191 114.554 -0.005 0.000 0.618 171 T HA -0.087 4.263 4.350 -0.000 0.000 0.766 171 T C 0.104 174.799 174.700 -0.008 0.000 0.991 171 T CA 0.879 62.975 62.100 -0.007 0.000 4.037 171 T CB -1.090 67.772 68.868 -0.009 0.000 2.281 171 T HN 1.875 nan 8.240 nan 0.000 0.395 172 V N 0.110 120.018 119.914 -0.009 0.000 2.685 172 V HA 0.282 4.402 4.120 -0.000 0.000 0.244 172 V C 0.727 176.815 176.094 -0.011 0.000 1.054 172 V CA 1.231 63.525 62.300 -0.009 0.000 1.076 172 V CB -0.640 31.178 31.823 -0.008 0.000 0.725 172 V HN 1.095 nan 8.190 nan 0.000 0.467 173 Q N 0.096 119.888 119.800 -0.013 0.000 3.243 173 Q HA -0.099 4.241 4.340 -0.000 0.000 0.024 173 Q C 0.385 176.377 176.000 -0.013 0.000 1.715 173 Q CA 0.330 56.124 55.803 -0.015 0.000 0.237 173 Q CB -1.267 27.462 28.738 -0.015 0.000 0.590 173 Q HN 0.847 nan 8.270 nan 0.000 0.322 174 S N -0.737 114.955 115.700 -0.013 0.000 3.987 174 S HA -0.232 4.238 4.470 -0.000 0.000 0.627 174 S C -0.108 174.486 174.600 -0.010 0.000 2.101 174 S CA 0.174 58.367 58.200 -0.011 0.000 4.035 174 S CB -0.716 62.478 63.200 -0.010 0.000 0.223 174 S HN 1.356 nan 8.310 nan 0.000 0.734 175 L N 1.243 122.461 121.223 -0.008 0.000 3.295 175 L HA -0.155 4.185 4.340 -0.000 0.000 0.686 175 L C -0.141 176.726 176.870 -0.005 0.000 1.088 175 L CA 0.356 55.192 54.840 -0.007 0.000 1.255 175 L CB -1.197 40.858 42.059 -0.007 0.000 1.713 175 L HN 0.846 nan 8.230 nan 0.000 0.868 176 D N 0.644 121.042 120.400 -0.003 0.000 2.419 176 D HA 0.318 4.958 4.640 -0.000 0.000 0.236 176 D C 0.443 176.745 176.300 0.003 0.000 1.165 176 D CA -0.124 53.876 54.000 0.000 0.000 0.882 176 D CB 1.152 41.950 40.800 -0.002 0.000 1.201 176 D HN 0.153 nan 8.370 nan 0.000 0.443 177 V N 1.311 121.231 119.914 0.010 0.000 2.532 177 V HA 0.358 4.478 4.120 -0.000 0.000 0.295 177 V C 0.839 176.943 176.094 0.017 0.000 1.041 177 V CA -0.221 62.088 62.300 0.016 0.000 0.926 177 V CB 1.565 33.404 31.823 0.026 0.000 0.992 177 V HN 0.639 nan 8.190 nan 0.000 0.457 178 V N 3.704 123.629 119.914 0.017 0.000 3.263 178 V HA 0.544 4.664 4.120 -0.000 0.000 0.248 178 V C 0.971 177.080 176.094 0.025 0.000 1.145 178 V CA 0.436 62.745 62.300 0.016 0.000 1.107 178 V CB -0.388 31.445 31.823 0.015 0.000 0.797 178 V HN 0.936 nan 8.190 nan 0.000 0.467 179 R N -1.272 119.246 120.500 0.031 0.000 2.909 179 R HA 0.837 5.177 4.340 -0.000 0.000 0.262 179 R C -1.942 174.384 176.300 0.043 0.000 1.095 179 R CA -0.048 56.073 56.100 0.036 0.000 0.965 179 R CB 2.280 32.601 30.300 0.034 0.000 1.300 179 R HN 0.115 nan 8.270 nan 0.000 0.442 180 V N 0.740 120.681 119.914 0.045 0.000 2.901 180 V HA 0.238 4.358 4.120 -0.000 0.000 0.257 180 V C -2.299 173.823 176.094 0.046 0.000 1.709 180 V CA -0.573 61.759 62.300 0.053 0.000 0.926 180 V CB 2.194 34.063 31.823 0.078 0.000 1.291 180 V HN 0.842 nan 8.190 nan 0.000 0.460 181 D N 5.416 125.842 120.400 0.044 0.000 2.468 181 D HA 0.676 5.316 4.640 -0.000 0.000 0.272 181 D C 0.354 176.678 176.300 0.040 0.000 1.221 181 D CA 0.532 54.554 54.000 0.037 0.000 0.860 181 D CB 1.605 42.424 40.800 0.030 0.000 1.190 181 D HN 1.078 nan 8.370 nan 0.000 0.509 182 A N 1.555 124.402 122.820 0.045 0.000 2.615 182 A HA 0.123 4.443 4.320 -0.000 0.000 0.230 182 A C 1.561 179.167 177.584 0.037 0.000 1.062 182 A CA 0.587 52.652 52.037 0.047 0.000 0.758 182 A CB 0.313 19.339 19.000 0.044 0.000 0.995 182 A HN 0.635 nan 8.150 nan 0.000 0.511 183 E N -0.630 119.593 120.200 0.038 0.000 4.724 183 E HA -0.332 4.018 4.350 -0.000 0.000 0.169 183 E C 1.456 178.074 176.600 0.028 0.000 1.223 183 E CA 2.133 58.552 56.400 0.031 0.000 2.386 183 E CB -1.045 28.670 29.700 0.025 0.000 1.790 183 E HN 0.898 nan 8.360 nan 0.000 0.449 184 R N 2.023 122.540 120.500 0.027 0.000 2.235 184 R HA 0.028 4.368 4.340 -0.000 0.000 0.213 184 R C 0.070 176.386 176.300 0.027 0.000 1.059 184 R CA 1.383 57.498 56.100 0.025 0.000 0.997 184 R CB -0.155 30.159 30.300 0.023 0.000 0.884 184 R HN 0.345 nan 8.270 nan 0.000 0.462 185 N N 0.034 118.753 118.700 0.032 0.000 2.527 185 N HA -0.227 4.513 4.740 -0.000 0.000 0.293 185 N C -1.511 174.016 175.510 0.029 0.000 1.283 185 N CA 1.012 54.081 53.050 0.033 0.000 0.702 185 N CB -0.732 37.773 38.487 0.030 0.000 0.937 185 N HN 0.210 nan 8.380 nan 0.000 0.536 186 L N 2.378 123.620 121.223 0.032 0.000 2.448 186 L HA 0.417 4.757 4.340 -0.000 0.000 0.257 186 L C -0.749 176.140 176.870 0.031 0.000 1.504 186 L CA -0.230 54.627 54.840 0.028 0.000 0.852 186 L CB 0.816 42.891 42.059 0.027 0.000 1.051 186 L HN 0.450 nan 8.230 nan 0.000 0.518 187 L N 2.222 123.462 121.223 0.028 0.000 2.326 187 L HA 0.583 4.923 4.340 -0.000 0.000 0.278 187 L C -1.135 175.748 176.870 0.021 0.000 1.092 187 L CA -0.443 54.414 54.840 0.028 0.000 0.810 187 L CB 1.031 43.102 42.059 0.020 0.000 1.153 187 L HN 0.419 nan 8.230 nan 0.000 0.439 188 L N 4.536 125.772 121.223 0.022 0.000 2.323 188 L HA 0.625 4.965 4.340 -0.000 0.000 0.265 188 L C 0.307 177.185 176.870 0.014 0.000 1.012 188 L CA -0.189 54.662 54.840 0.018 0.000 0.820 188 L CB 1.968 44.040 42.059 0.022 0.000 1.334 188 L HN 0.482 nan 8.230 nan 0.000 0.427 189 V N -0.474 119.446 119.914 0.010 0.000 5.886 189 V HA 0.516 4.636 4.120 -0.000 0.000 0.121 189 V C -0.458 175.640 176.094 0.006 0.000 1.034 189 V CA -0.665 61.639 62.300 0.006 0.000 1.307 189 V CB 0.511 32.335 31.823 0.001 0.000 2.430 189 V HN 0.708 nan 8.190 nan 0.000 0.319 190 K N 0.071 120.473 120.400 0.004 0.000 3.062 190 K HA 0.423 4.743 4.320 -0.000 0.000 0.214 190 K C -0.123 176.479 176.600 0.003 0.000 1.349 190 K CA 0.609 56.899 56.287 0.004 0.000 0.805 190 K CB 0.215 32.715 32.500 0.001 0.000 1.242 190 K HN 1.242 nan 8.250 nan 0.000 0.527 191 G N 1.519 110.323 108.800 0.005 0.000 2.645 191 G HA2 0.029 3.989 3.960 -0.000 0.000 0.239 191 G HA3 0.029 3.989 3.960 -0.000 0.000 0.239 191 G C 0.394 175.295 174.900 0.002 0.000 1.331 191 G CA 0.254 45.357 45.100 0.004 0.000 0.890 191 G HN 1.589 nan 8.290 nan 0.000 0.572 192 A N -2.460 120.361 122.820 0.002 0.000 5.090 192 A HA 0.226 4.546 4.320 -0.000 0.000 0.306 192 A C 2.490 180.075 177.584 0.001 0.000 1.990 192 A CA 3.112 55.150 52.037 0.000 0.000 0.714 192 A CB -1.808 17.191 19.000 -0.002 0.000 1.281 192 A HN 3.242 nan 8.150 nan 0.000 0.362 193 V N 0.689 120.603 119.914 -0.001 0.000 4.364 193 V HA -0.018 4.102 4.120 -0.000 0.000 0.463 193 V C -1.977 174.117 176.094 0.001 0.000 0.683 193 V CA 0.985 63.285 62.300 -0.000 0.000 1.829 193 V CB -1.078 30.745 31.823 0.001 0.000 2.191 193 V HN 1.145 nan 8.190 nan 0.000 0.495 194 P HA 0.611 nan 4.420 nan 0.000 0.269 194 P C 0.456 177.758 177.300 0.003 0.000 1.215 194 P CA 1.582 64.684 63.100 0.002 0.000 0.780 194 P CB 0.949 32.650 31.700 0.001 0.000 0.898 195 G N 0.301 109.104 108.800 0.005 0.000 2.549 195 G HA2 0.308 4.268 3.960 -0.000 0.000 0.404 195 G HA3 0.308 4.268 3.960 -0.000 0.000 0.404 195 G C -1.155 173.749 174.900 0.006 0.000 1.292 195 G CA -0.258 44.846 45.100 0.006 0.000 0.935 195 G HN 0.713 nan 8.290 nan 0.000 0.512 196 A N -1.258 121.566 122.820 0.007 0.000 3.277 196 A HA 0.778 5.098 4.320 -0.000 0.000 0.281 196 A C 0.946 178.535 177.584 0.007 0.000 1.179 196 A CA 0.981 53.023 52.037 0.007 0.000 0.879 196 A CB -0.376 18.629 19.000 0.008 0.000 1.374 196 A HN 2.554 nan 8.150 nan 0.000 0.590 197 T N -1.214 113.344 114.554 0.007 0.000 8.466 197 T HA -0.223 4.127 4.350 -0.000 0.000 0.319 197 T C 1.070 175.774 174.700 0.007 0.000 2.022 197 T CA 2.085 64.189 62.100 0.007 0.000 3.147 197 T CB -1.415 67.457 68.868 0.007 0.000 2.153 197 T HN 1.983 nan 8.240 nan 0.000 1.109 198 G N 0.411 109.216 108.800 0.007 0.000 4.766 198 G HA2 0.586 4.546 3.960 -0.000 0.000 0.331 198 G HA3 0.586 4.546 3.960 -0.000 0.000 0.331 198 G C -0.318 174.586 174.900 0.007 0.000 1.473 198 G CA 0.660 45.764 45.100 0.007 0.000 1.076 198 G HN 0.585 nan 8.290 nan 0.000 0.544 199 S N -0.524 115.180 115.700 0.007 0.000 2.998 199 S HA 0.612 5.082 4.470 -0.000 0.000 0.321 199 S C -0.555 174.049 174.600 0.007 0.000 1.171 199 S CA -0.503 57.701 58.200 0.007 0.000 0.882 199 S CB 1.559 64.763 63.200 0.006 0.000 1.301 199 S HN 0.100 nan 8.310 nan 0.000 0.629 200 D N -0.521 119.883 120.400 0.008 0.000 2.335 200 D HA 0.281 4.921 4.640 -0.000 0.000 0.284 200 D C 0.286 176.591 176.300 0.008 0.000 1.096 200 D CA 0.175 54.181 54.000 0.009 0.000 0.844 200 D CB 0.159 40.966 40.800 0.012 0.000 1.454 200 D HN 0.330 nan 8.370 nan 0.000 0.526 201 L N 0.130 121.356 121.223 0.006 0.000 7.213 201 L HA -0.269 4.071 4.340 -0.000 0.000 0.061 201 L C 1.046 177.919 176.870 0.005 0.000 1.387 201 L CA 1.327 56.169 54.840 0.003 0.000 1.628 201 L CB -1.026 41.033 42.059 -0.001 0.000 2.745 201 L HN 0.210 nan 8.230 nan 0.000 1.105 202 I N -3.820 116.749 120.570 -0.002 0.000 5.275 202 I HA 0.061 4.231 4.170 -0.000 0.000 0.387 202 I C -0.138 175.966 176.117 -0.022 0.000 1.037 202 I CA 0.349 61.649 61.300 -0.001 0.000 1.615 202 I CB 0.795 38.800 38.000 0.009 0.000 2.342 202 I HN 0.391 nan 8.210 nan 0.000 0.760 203 V N 2.632 122.528 119.914 -0.030 0.000 5.827 203 V HA -0.302 3.818 4.120 -0.000 0.000 0.194 203 V C 0.336 176.378 176.094 -0.086 0.000 0.697 203 V CA 1.275 63.541 62.300 -0.055 0.000 0.531 203 V CB -2.122 29.663 31.823 -0.063 0.000 0.266 203 V HN 0.359 nan 8.190 nan 0.000 0.447 204 K N 3.052 123.412 120.400 -0.067 0.000 2.098 204 K HA 0.385 4.705 4.320 -0.000 0.000 0.257 204 K C -1.141 175.403 176.600 -0.093 0.000 0.999 204 K CA -1.777 54.464 56.287 -0.077 0.000 0.924 204 K CB 1.101 33.576 32.500 -0.041 0.000 1.028 204 K HN 0.103 nan 8.250 nan 0.000 0.466 205 P HA -0.212 nan 4.420 nan 0.000 0.203 205 P C -1.047 176.227 177.300 -0.043 0.000 1.002 205 P CA 1.249 64.300 63.100 -0.080 0.000 0.964 205 P CB 0.213 31.886 31.700 -0.046 0.000 0.727 206 A N -2.403 120.400 122.820 -0.030 0.000 1.943 206 A HA 0.287 4.607 4.320 -0.000 0.000 0.293 206 A C -0.086 177.485 177.584 -0.021 0.000 1.143 206 A CA -0.472 51.551 52.037 -0.022 0.000 0.916 206 A CB -0.571 18.422 19.000 -0.013 0.000 1.297 206 A HN 0.036 nan 8.150 nan 0.000 0.372 207 V N 1.210 121.108 119.914 -0.027 0.000 3.458 207 V HA 0.028 4.148 4.120 -0.000 0.000 0.318 207 V C 1.749 177.827 176.094 -0.026 0.000 1.182 207 V CA 1.334 63.616 62.300 -0.031 0.000 1.303 207 V CB -1.059 30.741 31.823 -0.040 0.000 1.073 207 V HN 0.875 nan 8.190 nan 0.000 0.418 208 K N 1.495 121.883 120.400 -0.020 0.000 2.077 208 K HA -0.185 4.135 4.320 -0.000 0.000 0.213 208 K C 1.356 177.945 176.600 -0.018 0.000 1.051 208 K CA 1.690 57.966 56.287 -0.017 0.000 0.929 208 K CB -0.330 32.162 32.500 -0.013 0.000 0.715 208 K HN 0.743 nan 8.250 nan 0.000 0.451 209 A N 0.000 122.809 122.820 -0.019 0.000 2.254 209 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 209 A CA 0.000 52.026 52.037 -0.019 0.000 0.836 209 A CB 0.000 18.989 19.000 -0.019 0.000 0.831 209 A HN 0.000 nan 8.150 nan 0.000 0.486