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 1v15_1_D DATA FIRST_RESID 2 DATA SEQUENCE ESKRNKPGKA TGKGKPVGDK WLDDAGKDSG APIPDRIADK LRDKEFKSFD DATA SEQUENCE DFRKAVWEEV SKDPELSKNL NPSNKSSVSK GYSPFTPKNQ QVGGRKVYEL DATA SEQUENCE HADKPISQGG EVYDMDNIRV TTPKRHIDIH RGK 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.601 176.600 0.002 0.000 1.382 2 E CA 0.000 56.404 56.400 0.007 0.000 0.976 2 E CB 0.000 29.708 29.700 0.014 0.000 0.812 3 S N 2.698 118.397 115.700 -0.001 0.000 2.555 3 S HA -0.025 4.445 4.470 0.000 0.000 0.293 3 S C 0.857 175.450 174.600 -0.011 0.000 1.248 3 S CA -0.003 58.188 58.200 -0.015 0.000 1.096 3 S CB 0.260 63.450 63.200 -0.017 0.000 0.881 3 S HN 0.378 nan 8.310 nan 0.000 0.498 4 K N 2.284 122.668 120.400 -0.027 0.000 2.616 4 K HA -0.085 4.235 4.320 0.000 0.000 0.192 4 K C 1.836 178.418 176.600 -0.029 0.000 1.031 4 K CA 0.453 56.730 56.287 -0.016 0.000 1.004 4 K CB -0.064 32.419 32.500 -0.028 0.000 0.810 4 K HN 0.595 nan 8.250 nan 0.000 0.497 5 R N -0.621 119.844 120.500 -0.059 0.000 2.312 5 R HA 0.128 4.468 4.340 0.000 0.000 0.205 5 R C 0.878 177.223 176.300 0.074 0.000 0.904 5 R CA 0.203 56.252 56.100 -0.086 0.000 1.052 5 R CB 0.119 30.283 30.300 -0.227 0.000 1.014 5 R HN 0.001 nan 8.270 nan 0.000 0.503 6 N N 1.099 119.847 118.700 0.080 0.000 2.373 6 N HA 0.030 4.770 4.740 0.000 0.000 0.181 6 N C -0.481 175.108 175.510 0.132 0.000 1.082 6 N CA 0.413 53.530 53.050 0.112 0.000 0.885 6 N CB 0.444 38.974 38.487 0.072 0.000 0.977 6 N HN 0.267 nan 8.380 nan 0.000 0.462 7 K N 1.626 122.108 120.400 0.136 0.000 2.174 7 K HA 0.340 4.660 4.320 0.000 0.000 0.275 7 K C -2.400 174.311 176.600 0.184 0.000 1.015 7 K CA -1.652 54.713 56.287 0.130 0.000 0.933 7 K CB 0.527 33.086 32.500 0.098 0.000 1.025 7 K HN -0.119 nan 8.250 nan 0.000 0.463 8 P HA -0.032 nan 4.420 nan 0.000 0.267 8 P C -0.291 176.991 177.300 -0.030 0.000 1.195 8 P CA 0.061 63.186 63.100 0.041 0.000 0.773 8 P CB 0.637 32.343 31.700 0.010 0.000 0.837 9 G N 0.514 109.127 108.800 -0.312 0.000 2.721 9 G HA2 0.600 4.560 3.960 0.000 0.000 0.296 9 G HA3 0.600 4.560 3.960 0.000 0.000 0.296 9 G C -1.759 172.892 174.900 -0.416 0.000 1.383 9 G CA -0.602 44.207 45.100 -0.484 0.000 0.788 9 G HN 0.408 nan 8.290 nan 0.000 0.500 10 K N 0.101 120.355 120.400 -0.243 0.000 2.545 10 K HA 0.602 4.922 4.320 0.000 0.000 0.252 10 K C -0.092 176.544 176.600 0.059 0.000 0.948 10 K CA -0.634 55.621 56.287 -0.052 0.000 0.827 10 K CB 1.597 34.088 32.500 -0.015 0.000 1.128 10 K HN 0.756 nan 8.250 nan 0.000 0.429 11 A N 3.125 126.068 122.820 0.205 0.000 2.526 11 A HA 0.102 4.422 4.320 0.000 0.000 0.267 11 A C 0.131 177.820 177.584 0.175 0.000 1.095 11 A CA 0.580 52.770 52.037 0.255 0.000 0.775 11 A CB 0.075 19.362 19.000 0.478 0.000 1.036 11 A HN 0.638 nan 8.150 nan 0.000 0.510 12 T N 1.533 116.163 114.554 0.127 0.000 2.942 12 T HA 0.764 5.114 4.350 0.000 0.000 0.289 12 T C 0.056 174.801 174.700 0.074 0.000 1.044 12 T CA 0.713 62.864 62.100 0.085 0.000 1.023 12 T CB 1.232 70.137 68.868 0.062 0.000 1.123 12 T HN 2.454 nan 8.240 nan 0.000 0.512 13 G N 1.955 110.787 108.800 0.053 0.000 2.576 13 G HA2 -0.048 3.912 3.960 0.000 0.000 0.686 13 G HA3 -0.048 3.912 3.960 0.000 0.000 0.686 13 G C 0.137 175.057 174.900 0.033 0.000 1.242 13 G CA -0.118 45.007 45.100 0.040 0.000 0.819 13 G HN 0.758 nan 8.290 nan 0.000 0.655 14 K N 0.529 120.941 120.400 0.020 0.000 2.116 14 K HA 0.319 4.639 4.320 0.000 0.000 0.203 14 K C 1.856 178.456 176.600 -0.000 0.000 1.052 14 K CA 1.127 57.419 56.287 0.009 0.000 0.952 14 K CB -0.232 32.271 32.500 0.004 0.000 0.729 14 K HN 2.086 nan 8.250 nan 0.000 0.446 15 G N 1.744 110.547 108.800 0.004 0.000 2.697 15 G HA2 -0.278 3.682 3.960 0.000 0.000 0.240 15 G HA3 -0.278 3.682 3.960 0.000 0.000 0.240 15 G C -0.805 174.086 174.900 -0.016 0.000 1.346 15 G CA -0.324 44.771 45.100 -0.009 0.000 0.887 15 G HN 0.191 nan 8.290 nan 0.000 0.569 16 K N 0.180 120.561 120.400 -0.031 0.000 2.508 16 K HA 0.501 4.821 4.320 0.000 0.000 0.260 16 K C -2.897 173.671 176.600 -0.054 0.000 0.949 16 K CA -1.699 54.573 56.287 -0.026 0.000 0.834 16 K CB 2.862 35.362 32.500 0.001 0.000 1.365 16 K HN 0.325 nan 8.250 nan 0.000 0.437 17 P HA 0.114 nan 4.420 nan 0.000 0.275 17 P C -0.815 176.456 177.300 -0.048 0.000 1.228 17 P CA -0.518 62.545 63.100 -0.061 0.000 0.786 17 P CB 0.773 32.450 31.700 -0.039 0.000 0.927 18 V N -0.970 118.897 119.914 -0.079 0.000 3.182 18 V HA 0.971 5.091 4.120 0.000 0.000 0.308 18 V C -0.096 175.986 176.094 -0.021 0.000 1.240 18 V CA -0.694 61.590 62.300 -0.027 0.000 1.063 18 V CB 1.592 33.395 31.823 -0.032 0.000 1.076 18 V HN 0.664 nan 8.190 nan 0.000 0.446 19 G N -0.148 108.688 108.800 0.060 0.000 2.971 19 G HA2 0.469 4.429 3.960 0.000 0.000 0.235 19 G HA3 0.469 4.429 3.960 0.000 0.000 0.235 19 G C 0.178 175.155 174.900 0.129 0.000 1.351 19 G CA 0.304 45.442 45.100 0.063 0.000 1.039 19 G HN 0.896 nan 8.290 nan 0.000 0.563 20 D N -0.391 120.080 120.400 0.119 0.000 2.144 20 D HA -0.133 4.507 4.640 0.000 0.000 0.200 20 D C 1.564 177.990 176.300 0.210 0.000 0.978 20 D CA 0.775 54.870 54.000 0.159 0.000 0.833 20 D CB 0.055 40.915 40.800 0.099 0.000 0.961 20 D HN 0.397 nan 8.370 nan 0.000 0.470 21 K N 0.819 121.315 120.400 0.160 0.000 2.569 21 K HA -0.022 4.298 4.320 0.000 0.000 0.193 21 K C 1.833 178.510 176.600 0.129 0.000 1.026 21 K CA -0.207 56.150 56.287 0.116 0.000 1.093 21 K CB -0.195 32.353 32.500 0.080 0.000 0.849 21 K HN 0.339 nan 8.250 nan 0.000 0.509 22 W N 0.183 121.486 121.300 0.006 0.000 2.338 22 W HA -0.243 4.417 4.660 -0.000 0.000 0.304 22 W C 0.689 177.204 176.519 -0.007 0.000 1.212 22 W CA 0.704 58.047 57.345 -0.003 0.000 1.264 22 W CB -0.932 28.520 29.460 -0.014 0.000 1.142 22 W HN 0.023 nan 8.180 nan 0.000 0.512 23 L N 1.328 122.060 121.223 -0.819 0.000 2.362 23 L HA -0.172 4.168 4.340 0.000 0.000 0.219 23 L C 2.137 178.833 176.870 -0.290 0.000 1.134 23 L CA 1.638 55.975 54.840 -0.838 0.000 0.807 23 L CB -0.823 40.645 42.059 -0.985 0.000 0.927 23 L HN -0.119 nan 8.230 nan 0.000 0.447 24 D N 0.113 120.430 120.400 -0.139 0.000 2.116 24 D HA -0.226 4.414 4.640 0.000 0.000 0.193 24 D C 1.568 177.862 176.300 -0.010 0.000 0.998 24 D CA 1.417 55.398 54.000 -0.032 0.000 0.836 24 D CB -0.028 40.772 40.800 -0.000 0.000 0.951 24 D HN 0.214 nan 8.370 nan 0.000 0.449 25 D N -0.734 119.658 120.400 -0.013 0.000 2.348 25 D HA 0.054 4.694 4.640 0.000 0.000 0.216 25 D C 1.812 178.122 176.300 0.016 0.000 0.970 25 D CA 0.404 54.414 54.000 0.016 0.000 0.889 25 D CB -0.170 40.654 40.800 0.042 0.000 0.912 25 D HN 0.165 nan 8.370 nan 0.000 0.524 26 A N 0.375 123.186 122.820 -0.014 0.000 1.933 26 A HA -0.033 4.287 4.320 0.000 0.000 0.218 26 A C 2.164 179.803 177.584 0.092 0.000 1.175 26 A CA 1.681 53.736 52.037 0.030 0.000 0.628 26 A CB -0.658 18.334 19.000 -0.013 0.000 0.814 26 A HN 0.282 nan 8.150 nan 0.000 0.444 27 G N -1.074 107.777 108.800 0.085 0.000 3.181 27 G HA2 0.250 4.210 3.960 0.000 0.000 0.219 27 G HA3 0.250 4.210 3.960 0.000 0.000 0.219 27 G C 0.549 175.470 174.900 0.036 0.000 1.182 27 G CA -0.182 44.955 45.100 0.061 0.000 0.791 27 G HN 0.399 nan 8.290 nan 0.000 0.537 28 K N 0.238 120.657 120.400 0.032 0.000 2.238 28 K HA 0.255 4.575 4.320 0.000 0.000 0.239 28 K C 0.407 177.016 176.600 0.015 0.000 0.987 28 K CA -0.684 55.616 56.287 0.021 0.000 0.857 28 K CB 1.511 34.024 32.500 0.023 0.000 1.154 28 K HN -0.063 nan 8.250 nan 0.000 0.439 29 D N 0.523 120.928 120.400 0.008 0.000 2.851 29 D HA -0.298 4.342 4.640 0.000 0.000 0.551 29 D C 0.433 176.726 176.300 -0.011 0.000 0.649 29 D CA 2.235 56.236 54.000 0.001 0.000 1.555 29 D CB -0.537 40.268 40.800 0.008 0.000 0.307 29 D HN 0.473 nan 8.370 nan 0.000 0.315 30 S N 0.501 116.201 115.700 -0.000 0.000 3.009 30 S HA 0.513 4.983 4.470 0.000 0.000 0.254 30 S C 0.371 174.985 174.600 0.023 0.000 1.004 30 S CA 0.317 58.510 58.200 -0.013 0.000 1.119 30 S CB 1.581 64.781 63.200 -0.001 0.000 1.075 30 S HN 0.914 nan 8.310 nan 0.000 0.618 31 G N 1.746 110.567 108.800 0.035 0.000 2.712 31 G HA2 0.213 4.173 3.960 0.000 0.000 0.686 31 G HA3 0.213 4.173 3.960 0.000 0.000 0.686 31 G C -0.118 174.829 174.900 0.078 0.000 1.321 31 G CA -0.700 44.435 45.100 0.058 0.000 0.813 31 G HN 0.855 nan 8.290 nan 0.000 0.599 32 A N 2.781 125.650 122.820 0.083 0.000 2.507 32 A HA 0.688 5.008 4.320 0.000 0.000 0.235 32 A C -0.806 176.885 177.584 0.178 0.000 1.070 32 A CA 0.411 52.536 52.037 0.146 0.000 0.768 32 A CB 0.039 19.131 19.000 0.154 0.000 1.011 32 A HN 0.902 nan 8.150 nan 0.000 0.502 33 P HA 0.374 nan 4.420 nan 0.000 0.287 33 P C -0.593 176.791 177.300 0.139 0.000 1.296 33 P CA -0.603 62.577 63.100 0.133 0.000 0.811 33 P CB 0.521 32.270 31.700 0.082 0.000 1.211 34 I N 0.678 121.281 120.570 0.055 0.000 2.533 34 I HA 0.160 4.330 4.170 0.000 0.000 0.284 34 I C -2.024 174.020 176.117 -0.121 0.000 1.109 34 I CA -2.377 58.901 61.300 -0.037 0.000 1.412 34 I CB -0.765 37.220 38.000 -0.024 0.000 1.396 34 I HN 0.157 nan 8.210 nan 0.000 0.543 35 P HA 0.003 nan 4.420 nan 0.000 0.268 35 P C 0.429 177.608 177.300 -0.202 0.000 1.208 35 P CA 0.013 62.920 63.100 -0.323 0.000 0.777 35 P CB 0.584 31.945 31.700 -0.565 0.000 0.875 36 D N 2.571 122.877 120.400 -0.156 0.000 2.183 36 D HA -0.135 4.505 4.640 0.000 0.000 0.203 36 D C 1.423 177.661 176.300 -0.103 0.000 0.969 36 D CA 1.413 55.352 54.000 -0.102 0.000 0.842 36 D CB -0.517 40.238 40.800 -0.075 0.000 0.957 36 D HN 0.294 nan 8.370 nan 0.000 0.484 37 R N -0.187 120.234 120.500 -0.132 0.000 2.115 37 R HA 0.022 4.362 4.340 0.000 0.000 0.230 37 R C 2.176 178.400 176.300 -0.127 0.000 1.111 37 R CA 0.498 56.527 56.100 -0.118 0.000 0.976 37 R CB -0.042 30.182 30.300 -0.126 0.000 0.870 37 R HN 0.201 nan 8.270 nan 0.000 0.445 38 I N 0.649 121.115 120.570 -0.175 0.000 2.202 38 I HA -0.164 4.006 4.170 0.000 0.000 0.242 38 I C 2.507 178.546 176.117 -0.129 0.000 1.091 38 I CA 1.191 62.381 61.300 -0.183 0.000 1.368 38 I CB -1.472 36.366 38.000 -0.270 0.000 1.058 38 I HN 0.102 nan 8.210 nan 0.000 0.410 39 A N 0.770 123.529 122.820 -0.101 0.000 1.908 39 A HA -0.245 4.075 4.320 0.000 0.000 0.218 39 A C 2.008 179.582 177.584 -0.016 0.000 1.181 39 A CA 2.073 54.087 52.037 -0.038 0.000 0.627 39 A CB -0.724 18.260 19.000 -0.026 0.000 0.818 39 A HN 0.364 nan 8.150 nan 0.000 0.445 40 D N -0.048 120.331 120.400 -0.035 0.000 2.133 40 D HA -0.172 4.468 4.640 0.000 0.000 0.192 40 D C 1.992 178.285 176.300 -0.012 0.000 1.001 40 D CA 1.713 55.699 54.000 -0.023 0.000 0.844 40 D CB -0.202 40.576 40.800 -0.037 0.000 0.944 40 D HN 0.566 nan 8.370 nan 0.000 0.447 41 K N 0.048 120.436 120.400 -0.021 0.000 2.076 41 K HA 0.052 4.372 4.320 0.000 0.000 0.204 41 K C 2.417 179.034 176.600 0.028 0.000 1.051 41 K CA 0.452 56.732 56.287 -0.011 0.000 0.949 41 K CB -0.065 32.417 32.500 -0.030 0.000 0.726 41 K HN 0.204 nan 8.250 nan 0.000 0.443 42 L N 0.821 122.078 121.223 0.057 0.000 2.179 42 L HA 0.031 4.371 4.340 0.000 0.000 0.208 42 L C 1.533 178.546 176.870 0.239 0.000 1.096 42 L CA 0.069 55.025 54.840 0.192 0.000 0.779 42 L CB -0.362 41.781 42.059 0.139 0.000 0.922 42 L HN 0.141 nan 8.230 nan 0.000 0.443 43 R N 1.130 121.716 120.500 0.143 0.000 2.619 43 R HA -0.162 4.178 4.340 0.000 0.000 0.268 43 R C 0.200 176.559 176.300 0.098 0.000 0.990 43 R CA 0.782 56.958 56.100 0.127 0.000 1.092 43 R CB 0.167 30.509 30.300 0.070 0.000 0.935 43 R HN 0.190 nan 8.270 nan 0.000 0.415 44 D N 0.282 120.737 120.400 0.091 0.000 2.978 44 D HA -0.176 4.464 4.640 0.000 0.000 0.205 44 D C -0.860 175.449 176.300 0.015 0.000 1.093 44 D CA 1.493 55.520 54.000 0.044 0.000 1.006 44 D CB -0.330 40.481 40.800 0.018 0.000 1.116 44 D HN 0.512 nan 8.370 nan 0.000 0.419 45 K N 0.874 121.300 120.400 0.042 0.000 2.143 45 K HA 0.333 4.653 4.320 0.000 0.000 0.272 45 K C 0.390 176.845 176.600 -0.241 0.000 1.001 45 K CA -0.388 55.818 56.287 -0.134 0.000 0.915 45 K CB 1.611 33.976 32.500 -0.225 0.000 1.047 45 K HN 0.195 nan 8.250 nan 0.000 0.458 46 E N 2.184 122.167 120.200 -0.362 0.000 2.313 46 E HA 0.215 4.565 4.350 0.000 0.000 0.276 46 E C -1.313 174.943 176.600 -0.574 0.000 1.031 46 E CA -0.326 55.884 56.400 -0.316 0.000 0.857 46 E CB 0.502 30.084 29.700 -0.196 0.000 1.040 46 E HN 0.264 nan 8.360 nan 0.000 0.408 47 F N 3.260 123.109 119.950 -0.169 0.000 2.539 47 F HA 0.277 4.804 4.527 0.000 0.000 0.318 47 F C 0.575 176.317 175.800 -0.097 0.000 1.135 47 F CA -0.840 57.092 58.000 -0.113 0.000 0.915 47 F CB 1.805 40.748 39.000 -0.095 0.000 1.176 47 F HN 0.448 nan 8.300 nan 0.000 0.440 48 K N 0.706 121.188 120.400 0.137 0.000 2.432 48 K HA 0.096 4.416 4.320 0.000 0.000 0.196 48 K C 0.041 176.736 176.600 0.159 0.000 1.038 48 K CA 0.413 56.759 56.287 0.099 0.000 0.986 48 K CB 0.062 32.601 32.500 0.066 0.000 0.782 48 K HN 0.588 nan 8.250 nan 0.000 0.485 49 S N -2.293 113.558 115.700 0.251 0.000 2.636 49 S HA 0.235 4.705 4.470 0.000 0.000 0.266 49 S C -0.032 174.839 174.600 0.450 0.000 1.147 49 S CA -0.999 57.390 58.200 0.316 0.000 0.815 49 S CB -0.070 63.263 63.200 0.222 0.000 1.119 49 S HN -0.015 nan 8.310 nan 0.000 0.470 50 F N 1.470 121.584 119.950 0.273 0.000 2.259 50 F HA 0.081 4.608 4.527 0.000 0.000 0.298 50 F C 1.749 177.673 175.800 0.207 0.000 1.088 50 F CA 1.627 59.744 58.000 0.195 0.000 1.358 50 F CB -0.268 38.690 39.000 -0.069 0.000 1.040 50 F HN 0.671 nan 8.300 nan 0.000 0.505 51 D N 0.685 121.231 120.400 0.244 0.000 2.133 51 D HA -0.213 4.427 4.640 0.000 0.000 0.195 51 D C 1.691 178.034 176.300 0.071 0.000 0.997 51 D CA 1.767 55.853 54.000 0.144 0.000 0.840 51 D CB -0.422 40.471 40.800 0.155 0.000 0.947 51 D HN 0.344 nan 8.370 nan 0.000 0.452 52 D N -0.381 120.097 120.400 0.130 0.000 2.117 52 D HA -0.121 4.519 4.640 0.000 0.000 0.197 52 D C 1.779 178.141 176.300 0.103 0.000 0.987 52 D CA 0.373 54.467 54.000 0.157 0.000 0.829 52 D CB -0.530 40.438 40.800 0.281 0.000 0.961 52 D HN 0.202 nan 8.370 nan 0.000 0.460 53 F N 1.619 121.438 119.950 -0.219 0.000 2.051 53 F HA -0.156 4.371 4.527 0.000 0.000 0.296 53 F C 2.442 177.906 175.800 -0.561 0.000 1.122 53 F CA 1.626 59.219 58.000 -0.679 0.000 1.201 53 F CB -0.185 38.319 39.000 -0.826 0.000 0.978 53 F HN -0.239 nan 8.300 nan 0.000 0.472 54 R N 0.815 121.005 120.500 -0.517 0.000 2.112 54 R HA -0.303 4.037 4.340 0.000 0.000 0.242 54 R C 2.464 178.627 176.300 -0.229 0.000 1.137 54 R CA 2.405 58.259 56.100 -0.410 0.000 0.944 54 R CB -0.588 29.608 30.300 -0.173 0.000 0.857 54 R HN 0.384 nan 8.270 nan 0.000 0.435 55 K N -0.315 120.011 120.400 -0.122 0.000 2.020 55 K HA -0.184 4.136 4.320 0.000 0.000 0.212 55 K C 1.936 178.473 176.600 -0.106 0.000 1.050 55 K CA 1.871 58.110 56.287 -0.079 0.000 0.929 55 K CB -0.283 32.170 32.500 -0.079 0.000 0.714 55 K HN 0.331 nan 8.250 nan 0.000 0.443 56 A N 0.308 123.034 122.820 -0.158 0.000 1.972 56 A HA -0.082 4.238 4.320 0.000 0.000 0.219 56 A C 2.193 179.599 177.584 -0.296 0.000 1.169 56 A CA 1.486 53.433 52.037 -0.150 0.000 0.635 56 A CB -0.409 18.599 19.000 0.013 0.000 0.810 56 A HN 0.202 nan 8.150 nan 0.000 0.446 57 V N -2.284 117.306 119.914 -0.540 0.000 2.379 57 V HA -0.253 3.867 4.120 0.000 0.000 0.245 57 V C 2.174 177.999 176.094 -0.449 0.000 1.044 57 V CA 1.695 63.600 62.300 -0.657 0.000 1.036 57 V CB -0.878 30.354 31.823 -0.984 0.000 0.664 57 V HN 0.828 nan 8.190 nan 0.000 0.453 58 W N 0.001 121.206 121.300 -0.158 0.000 2.518 58 W HA 0.005 4.665 4.660 0.000 0.000 0.273 58 W C 2.414 178.895 176.519 -0.063 0.000 1.247 58 W CA 0.435 57.737 57.345 -0.072 0.000 1.288 58 W CB 0.010 29.441 29.460 -0.047 0.000 1.107 58 W HN 0.219 nan 8.180 nan 0.000 0.586 59 E N 0.354 120.611 120.200 0.096 0.000 2.152 59 E HA -0.172 4.178 4.350 0.000 0.000 0.192 59 E C 1.977 178.584 176.600 0.013 0.000 0.983 59 E CA 0.896 57.321 56.400 0.042 0.000 0.818 59 E CB 0.021 29.719 29.700 -0.004 0.000 0.758 59 E HN 0.191 nan 8.360 nan 0.000 0.467 60 E N 0.296 120.472 120.200 -0.041 0.000 2.107 60 E HA -0.112 4.238 4.350 0.000 0.000 0.191 60 E C 2.280 178.854 176.600 -0.043 0.000 0.982 60 E CA 0.467 56.827 56.400 -0.067 0.000 0.809 60 E CB -0.170 29.449 29.700 -0.134 0.000 0.756 60 E HN 0.108 nan 8.360 nan 0.000 0.459 61 V N 2.176 122.087 119.914 -0.005 0.000 2.282 61 V HA -0.305 3.815 4.120 0.000 0.000 0.249 61 V C 2.636 178.800 176.094 0.117 0.000 1.057 61 V CA 2.240 64.594 62.300 0.090 0.000 1.032 61 V CB -0.810 31.219 31.823 0.344 0.000 0.645 61 V HN 0.348 nan 8.190 nan 0.000 0.447 62 S N 0.004 115.780 115.700 0.126 0.000 2.382 62 S HA -0.256 4.214 4.470 0.000 0.000 0.228 62 S C 1.889 176.521 174.600 0.054 0.000 1.027 62 S CA 1.534 59.792 58.200 0.098 0.000 0.991 62 S CB -0.487 62.767 63.200 0.090 0.000 0.823 62 S HN 0.628 nan 8.310 nan 0.000 0.469 63 K N 1.213 121.630 120.400 0.028 0.000 2.362 63 K HA 0.082 4.402 4.320 0.000 0.000 0.200 63 K C 0.358 176.957 176.600 -0.002 0.000 1.046 63 K CA 0.809 57.100 56.287 0.008 0.000 0.952 63 K CB -0.086 32.410 32.500 -0.007 0.000 0.753 63 K HN 0.371 nan 8.250 nan 0.000 0.466 64 D N 0.472 120.869 120.400 -0.006 0.000 2.380 64 D HA 0.081 4.721 4.640 0.000 0.000 0.230 64 D C -2.104 174.199 176.300 0.005 0.000 1.154 64 D CA -2.324 51.663 54.000 -0.022 0.000 0.859 64 D CB 1.575 42.334 40.800 -0.069 0.000 1.045 64 D HN -0.125 nan 8.370 nan 0.000 0.495 65 P HA -0.050 nan 4.420 nan 0.000 0.219 65 P C 1.121 178.437 177.300 0.027 0.000 1.150 65 P CA 0.575 63.688 63.100 0.023 0.000 0.814 65 P CB 0.597 32.306 31.700 0.015 0.000 0.787 66 E N -0.256 119.947 120.200 0.004 0.000 2.077 66 E HA -0.126 4.224 4.350 0.000 0.000 0.193 66 E C 2.035 178.651 176.600 0.027 0.000 0.989 66 E CA 1.112 57.514 56.400 0.005 0.000 0.800 66 E CB -0.647 29.036 29.700 -0.027 0.000 0.746 66 E HN 0.319 nan 8.360 nan 0.000 0.452 67 L N 0.813 122.035 121.223 -0.002 0.000 2.095 67 L HA -0.087 4.253 4.340 0.000 0.000 0.204 67 L C 2.445 179.467 176.870 0.254 0.000 1.080 67 L CA 1.249 56.114 54.840 0.042 0.000 0.759 67 L CB -0.261 41.699 42.059 -0.165 0.000 0.914 67 L HN 0.071 nan 8.230 nan 0.000 0.439 68 S N -1.238 114.564 115.700 0.171 0.000 2.603 68 S HA -0.061 4.409 4.470 0.000 0.000 0.220 68 S C 1.724 176.400 174.600 0.127 0.000 0.967 68 S CA 0.074 58.379 58.200 0.174 0.000 0.920 68 S CB -0.169 63.114 63.200 0.138 0.000 0.773 68 S HN 0.261 nan 8.310 nan 0.000 0.529 69 K N 1.552 122.019 120.400 0.113 0.000 2.209 69 K HA -0.000 4.320 4.320 0.000 0.000 0.204 69 K C 1.404 178.056 176.600 0.087 0.000 1.048 69 K CA 1.171 57.509 56.287 0.085 0.000 0.940 69 K CB -0.168 32.374 32.500 0.070 0.000 0.729 69 K HN 0.376 nan 8.250 nan 0.000 0.451 70 N N -0.209 118.558 118.700 0.112 0.000 2.336 70 N HA 0.110 4.850 4.740 0.000 0.000 0.189 70 N C -0.576 174.979 175.510 0.075 0.000 1.113 70 N CA -0.032 53.073 53.050 0.091 0.000 0.858 70 N CB 0.346 38.896 38.487 0.105 0.000 0.970 70 N HN 0.004 nan 8.380 nan 0.000 0.471 71 L N 0.954 122.228 121.223 0.086 0.000 2.357 71 L HA 0.315 4.655 4.340 0.000 0.000 0.273 71 L C 0.359 177.266 176.870 0.063 0.000 1.080 71 L CA -1.139 53.746 54.840 0.075 0.000 0.803 71 L CB 0.789 42.900 42.059 0.088 0.000 1.174 71 L HN 0.215 nan 8.230 nan 0.000 0.443 72 N N 2.151 120.885 118.700 0.056 0.000 2.381 72 N HA 0.192 4.932 4.740 0.000 0.000 0.254 72 N C -2.238 173.300 175.510 0.047 0.000 1.264 72 N CA -1.632 51.445 53.050 0.044 0.000 0.942 72 N CB 0.016 38.523 38.487 0.033 0.000 1.190 72 N HN 0.174 nan 8.380 nan 0.000 0.495 73 P HA -0.183 nan 4.420 nan 0.000 0.215 73 P C 1.462 178.789 177.300 0.044 0.000 1.153 73 P CA 1.517 64.640 63.100 0.038 0.000 0.853 73 P CB -0.024 31.693 31.700 0.028 0.000 0.788 74 S N -0.531 115.195 115.700 0.043 0.000 2.359 74 S HA -0.234 4.236 4.470 0.000 0.000 0.222 74 S C 1.984 176.634 174.600 0.084 0.000 1.038 74 S CA 1.855 60.089 58.200 0.057 0.000 1.051 74 S CB -1.173 62.053 63.200 0.044 0.000 0.944 74 S HN 0.036 nan 8.310 nan 0.000 0.433 75 N N 1.037 119.791 118.700 0.089 0.000 2.289 75 N HA -0.010 4.730 4.740 0.000 0.000 0.184 75 N C 1.661 177.205 175.510 0.056 0.000 1.016 75 N CA 0.937 54.032 53.050 0.076 0.000 0.872 75 N CB -0.300 38.236 38.487 0.081 0.000 0.973 75 N HN 0.558 nan 8.380 nan 0.000 0.433 76 K N -0.017 120.421 120.400 0.064 0.000 2.103 76 K HA 0.067 4.387 4.320 0.000 0.000 0.204 76 K C 2.160 178.800 176.600 0.067 0.000 1.052 76 K CA 0.621 56.950 56.287 0.069 0.000 0.945 76 K CB -0.061 32.477 32.500 0.063 0.000 0.722 76 K HN -0.023 nan 8.250 nan 0.000 0.443 77 S N 0.552 116.290 115.700 0.064 0.000 2.351 77 S HA -0.192 4.278 4.470 0.000 0.000 0.220 77 S C 2.016 176.668 174.600 0.086 0.000 1.035 77 S CA 1.491 59.732 58.200 0.069 0.000 1.031 77 S CB -0.301 62.938 63.200 0.064 0.000 0.928 77 S HN 0.251 nan 8.310 nan 0.000 0.433 78 S N 0.489 116.237 115.700 0.079 0.000 2.401 78 S HA -0.218 4.252 4.470 0.000 0.000 0.236 78 S C 2.067 176.723 174.600 0.093 0.000 1.058 78 S CA 2.158 60.406 58.200 0.081 0.000 1.151 78 S CB -0.854 62.331 63.200 -0.025 0.000 1.049 78 S HN 0.574 nan 8.310 nan 0.000 0.432 79 V N -0.760 119.185 119.914 0.053 0.000 2.343 79 V HA -0.068 4.052 4.120 0.000 0.000 0.247 79 V C 2.024 178.184 176.094 0.110 0.000 1.051 79 V CA 2.230 64.596 62.300 0.110 0.000 1.036 79 V CB -1.293 30.638 31.823 0.180 0.000 0.654 79 V HN 0.398 nan 8.190 nan 0.000 0.451 80 S N -0.209 115.544 115.700 0.087 0.000 2.493 80 S HA -0.080 4.390 4.470 0.000 0.000 0.243 80 S C 1.728 176.358 174.600 0.049 0.000 0.991 80 S CA 1.438 59.677 58.200 0.065 0.000 0.957 80 S CB -0.329 62.907 63.200 0.059 0.000 0.756 80 S HN 0.687 nan 8.310 nan 0.000 0.521 81 K N -0.728 119.707 120.400 0.058 0.000 2.380 81 K HA 0.234 4.554 4.320 0.000 0.000 0.198 81 K C 1.177 177.674 176.600 -0.172 0.000 1.070 81 K CA 0.656 56.956 56.287 0.022 0.000 1.040 81 K CB 0.912 33.525 32.500 0.187 0.000 0.903 81 K HN 0.354 nan 8.250 nan 0.000 0.549 82 G N 1.405 110.137 108.800 -0.114 0.000 2.144 82 G HA2 -0.239 3.721 3.960 0.000 0.000 0.218 82 G HA3 -0.239 3.721 3.960 0.000 0.000 0.218 82 G C -0.357 174.406 174.900 -0.227 0.000 0.988 82 G CA -0.244 44.769 45.100 -0.145 0.000 0.659 82 G HN 0.138 nan 8.290 nan 0.000 0.522 83 Y N 0.910 121.216 120.300 0.010 0.000 2.335 83 Y HA 0.673 5.223 4.550 0.000 0.000 0.323 83 Y C 1.086 176.756 175.900 -0.383 0.000 1.224 83 Y CA -0.389 57.646 58.100 -0.109 0.000 1.241 83 Y CB 1.519 39.901 38.460 -0.129 0.000 1.235 83 Y HN 0.101 nan 8.280 nan 0.000 0.492 84 S N 4.896 120.392 115.700 -0.339 0.000 2.505 84 S HA 0.260 4.730 4.470 0.000 0.000 0.276 84 S C -2.443 171.733 174.600 -0.708 0.000 1.274 84 S CA -1.475 56.183 58.200 -0.903 0.000 1.053 84 S CB 0.005 62.973 63.200 -0.388 0.000 0.919 84 S HN 0.320 nan 8.310 nan 0.000 0.490 85 P HA 0.156 nan 4.420 nan 0.000 0.272 85 P C -0.582 176.547 177.300 -0.285 0.000 1.223 85 P CA -0.315 62.561 63.100 -0.374 0.000 0.784 85 P CB 0.230 31.786 31.700 -0.239 0.000 0.923 86 F N 0.628 120.496 119.950 -0.137 0.000 2.518 86 F HA 0.102 4.629 4.527 0.000 0.000 0.359 86 F C 2.005 177.648 175.800 -0.262 0.000 1.118 86 F CA 0.449 58.333 58.000 -0.193 0.000 1.287 86 F CB -0.054 38.869 39.000 -0.129 0.000 1.132 86 F HN 0.279 nan 8.300 nan 0.000 0.587 87 T N 1.070 115.439 114.554 -0.308 0.000 2.732 87 T HA 0.422 4.772 4.350 0.000 0.000 0.287 87 T C -2.440 172.207 174.700 -0.088 0.000 0.993 87 T CA -1.817 60.059 62.100 -0.374 0.000 0.966 87 T CB 0.706 69.230 68.868 -0.573 0.000 1.047 87 T HN 0.209 nan 8.240 nan 0.000 0.527 88 P HA 0.189 nan 4.420 nan 0.000 0.270 88 P C 0.862 178.136 177.300 -0.044 0.000 1.223 88 P CA -0.566 62.516 63.100 -0.030 0.000 0.785 88 P CB 0.501 32.192 31.700 -0.014 0.000 0.923 89 K N 2.012 122.386 120.400 -0.043 0.000 2.032 89 K HA -0.198 4.122 4.320 0.000 0.000 0.209 89 K C 1.471 178.051 176.600 -0.033 0.000 1.048 89 K CA 2.188 58.450 56.287 -0.043 0.000 0.927 89 K CB -0.561 31.910 32.500 -0.049 0.000 0.712 89 K HN 0.604 nan 8.250 nan 0.000 0.441 90 N N -0.512 118.172 118.700 -0.027 0.000 2.573 90 N HA -0.134 4.606 4.740 0.000 0.000 0.187 90 N C 1.069 176.567 175.510 -0.020 0.000 1.107 90 N CA 0.363 53.401 53.050 -0.020 0.000 0.918 90 N CB 0.184 38.662 38.487 -0.015 0.000 0.966 90 N HN 0.104 nan 8.380 nan 0.000 0.448 91 Q N 0.185 119.967 119.800 -0.030 0.000 2.247 91 Q HA 0.171 4.511 4.340 0.000 0.000 0.204 91 Q C -0.268 175.705 176.000 -0.045 0.000 0.872 91 Q CA 0.266 56.047 55.803 -0.036 0.000 0.951 91 Q CB 0.672 29.380 28.738 -0.051 0.000 1.099 91 Q HN 0.635 nan 8.270 nan 0.000 0.501 92 Q N 0.165 119.943 119.800 -0.035 0.000 2.214 92 Q HA 0.480 4.820 4.340 0.000 0.000 0.251 92 Q C -0.641 175.352 176.000 -0.011 0.000 0.936 92 Q CA -0.529 55.260 55.803 -0.025 0.000 0.894 92 Q CB 2.274 31.004 28.738 -0.013 0.000 1.252 92 Q HN -0.144 nan 8.270 nan 0.000 0.448 93 V N 2.119 122.032 119.914 -0.002 0.000 2.349 93 V HA 0.393 4.513 4.120 0.000 0.000 0.284 93 V C 0.842 176.939 176.094 0.004 0.000 1.014 93 V CA 0.201 62.502 62.300 0.002 0.000 0.826 93 V CB 0.284 32.110 31.823 0.005 0.000 1.009 93 V HN 1.097 nan 8.190 nan 0.000 0.431 94 G N 5.087 113.888 108.800 0.001 0.000 2.685 94 G HA2 -0.320 3.640 3.960 0.000 0.000 0.329 94 G HA3 -0.320 3.640 3.960 0.000 0.000 0.329 94 G C 1.189 176.096 174.900 0.011 0.000 1.271 94 G CA 0.786 45.887 45.100 0.003 0.000 1.003 94 G HN 1.388 nan 8.290 nan 0.000 0.549 95 G N 0.143 108.951 108.800 0.013 0.000 2.679 95 G HA2 0.251 4.211 3.960 0.000 0.000 0.212 95 G HA3 0.251 4.211 3.960 0.000 0.000 0.212 95 G C 0.935 175.852 174.900 0.028 0.000 1.137 95 G CA 0.963 46.076 45.100 0.021 0.000 0.787 95 G HN 0.654 nan 8.290 nan 0.000 0.534 96 R N 0.112 120.626 120.500 0.024 0.000 2.229 96 R HA 0.484 4.824 4.340 0.000 0.000 0.332 96 R C 0.288 176.597 176.300 0.015 0.000 0.989 96 R CA -0.141 55.972 56.100 0.021 0.000 0.842 96 R CB 1.030 31.347 30.300 0.028 0.000 1.119 96 R HN 0.080 nan 8.270 nan 0.000 0.456 97 K N 0.990 121.395 120.400 0.009 0.000 2.529 97 K HA 0.104 4.424 4.320 0.000 0.000 0.215 97 K C 0.134 176.696 176.600 -0.064 0.000 1.286 97 K CA -0.003 56.316 56.287 0.055 0.000 0.997 97 K CB 1.317 33.978 32.500 0.269 0.000 1.063 97 K HN 0.371 nan 8.250 nan 0.000 0.590 98 V N -1.762 118.032 119.914 -0.200 0.000 3.096 98 V HA 0.492 4.612 4.120 0.000 0.000 0.319 98 V C -0.222 175.713 176.094 -0.266 0.000 1.103 98 V CA -1.237 60.855 62.300 -0.347 0.000 1.016 98 V CB 0.596 32.155 31.823 -0.440 0.000 1.090 98 V HN -0.020 nan 8.190 nan 0.000 0.449 99 Y N 0.478 120.714 120.300 -0.107 0.000 2.457 99 Y HA 0.411 4.961 4.550 0.000 0.000 0.341 99 Y C 0.841 176.822 175.900 0.136 0.000 1.240 99 Y CA 0.445 58.568 58.100 0.039 0.000 1.437 99 Y CB 0.360 38.897 38.460 0.129 0.000 1.328 99 Y HN 0.676 nan 8.280 nan 0.000 0.588 100 E N 2.377 122.746 120.200 0.282 0.000 2.266 100 E HA 0.389 4.739 4.350 0.000 0.000 0.268 100 E C -1.372 175.309 176.600 0.135 0.000 0.879 100 E CA -0.816 55.685 56.400 0.169 0.000 0.762 100 E CB 1.873 31.587 29.700 0.023 0.000 1.199 100 E HN 0.458 nan 8.360 nan 0.000 0.422 101 L N 3.515 124.847 121.223 0.181 0.000 2.328 101 L HA 0.253 4.593 4.340 0.000 0.000 0.280 101 L C 0.178 177.081 176.870 0.056 0.000 1.111 101 L CA -0.493 54.462 54.840 0.191 0.000 0.909 101 L CB -0.529 41.765 42.059 0.392 0.000 1.277 101 L HN 0.503 nan 8.230 nan 0.000 0.433 102 H N 2.927 121.919 119.070 -0.129 0.000 2.679 102 H HA 0.420 4.976 4.556 0.000 0.000 0.369 102 H C -0.194 175.133 175.328 -0.002 0.000 1.178 102 H CA -0.153 55.830 56.048 -0.109 0.000 1.419 102 H CB 1.219 30.927 29.762 -0.089 0.000 1.458 102 H HN 0.580 nan 8.280 nan 0.000 0.605 103 A N 4.202 126.496 122.820 -0.876 0.000 2.316 103 A HA 0.142 4.462 4.320 0.000 0.000 0.324 103 A C 1.108 178.275 177.584 -0.695 0.000 1.375 103 A CA -0.396 51.283 52.037 -0.597 0.000 0.882 103 A CB 0.157 18.934 19.000 -0.372 0.000 1.152 103 A HN 0.995 nan 8.150 nan 0.000 0.512 104 D N 1.857 122.080 120.400 -0.294 0.000 2.133 104 D HA -0.145 4.495 4.640 0.000 0.000 0.192 104 D C 0.505 176.789 176.300 -0.026 0.000 1.001 104 D CA 1.303 55.295 54.000 -0.012 0.000 0.844 104 D CB 0.352 41.187 40.800 0.059 0.000 0.944 104 D HN 0.588 nan 8.370 nan 0.000 0.447 105 K N 0.582 120.938 120.400 -0.074 0.000 2.235 105 K HA 0.321 4.641 4.320 0.000 0.000 0.266 105 K C -2.642 173.903 176.600 -0.091 0.000 0.980 105 K CA -2.054 54.199 56.287 -0.056 0.000 0.849 105 K CB 1.990 34.467 32.500 -0.038 0.000 1.098 105 K HN -0.185 nan 8.250 nan 0.000 0.445 106 P HA -0.027 nan 4.420 nan 0.000 0.264 106 P C 0.410 177.668 177.300 -0.070 0.000 1.183 106 P CA 0.275 63.342 63.100 -0.055 0.000 0.763 106 P CB 0.475 32.171 31.700 -0.007 0.000 0.807 107 I N 1.608 122.120 120.570 -0.097 0.000 2.226 107 I HA -0.294 3.876 4.170 0.000 0.000 0.245 107 I C 2.111 178.188 176.117 -0.068 0.000 1.100 107 I CA 1.874 63.111 61.300 -0.105 0.000 1.374 107 I CB -0.649 37.259 38.000 -0.153 0.000 1.057 107 I HN 0.352 nan 8.210 nan 0.000 0.413 108 S N 0.099 115.767 115.700 -0.053 0.000 2.400 108 S HA -0.190 4.280 4.470 0.000 0.000 0.232 108 S C 1.581 176.166 174.600 -0.026 0.000 1.025 108 S CA 0.990 59.170 58.200 -0.034 0.000 0.993 108 S CB -0.293 62.892 63.200 -0.025 0.000 0.808 108 S HN 0.474 nan 8.310 nan 0.000 0.478 109 Q N 0.533 120.317 119.800 -0.026 0.000 2.189 109 Q HA 0.361 4.701 4.340 0.000 0.000 0.221 109 Q C 0.833 176.819 176.000 -0.022 0.000 0.848 109 Q CA 0.455 56.247 55.803 -0.019 0.000 1.007 109 Q CB 0.570 29.301 28.738 -0.012 0.000 1.116 109 Q HN 0.728 nan 8.270 nan 0.000 0.481 110 G N 0.068 108.850 108.800 -0.030 0.000 2.141 110 G HA2 -0.162 3.798 3.960 0.000 0.000 0.195 110 G HA3 -0.162 3.798 3.960 0.000 0.000 0.195 110 G C 0.225 175.104 174.900 -0.036 0.000 1.012 110 G CA -0.287 44.796 45.100 -0.028 0.000 0.696 110 G HN 0.485 nan 8.290 nan 0.000 0.508 111 G N -0.617 108.150 108.800 -0.054 0.000 2.389 111 G HA2 0.627 4.587 3.960 0.000 0.000 0.328 111 G HA3 0.627 4.587 3.960 0.000 0.000 0.328 111 G C -0.463 174.385 174.900 -0.088 0.000 1.133 111 G CA -0.278 44.779 45.100 -0.072 0.000 0.891 111 G HN 0.336 nan 8.290 nan 0.000 0.485 112 E N 0.890 121.039 120.200 -0.086 0.000 2.216 112 E HA 0.344 4.694 4.350 0.000 0.000 0.279 112 E C 1.250 177.739 176.600 -0.184 0.000 0.997 112 E CA -0.592 55.752 56.400 -0.093 0.000 0.817 112 E CB 1.634 31.314 29.700 -0.033 0.000 1.096 112 E HN 0.088 nan 8.360 nan 0.000 0.393 113 V N 4.154 123.903 119.914 -0.275 0.000 2.324 113 V HA -0.272 3.848 4.120 0.000 0.000 0.250 113 V C 0.929 176.602 176.094 -0.702 0.000 1.060 113 V CA 1.784 63.733 62.300 -0.585 0.000 1.042 113 V CB -0.845 30.505 31.823 -0.788 0.000 0.650 113 V HN 0.729 nan 8.190 nan 0.000 0.450 114 Y N -0.751 119.418 120.300 -0.218 0.000 2.625 114 Y HA 0.383 4.933 4.550 0.000 0.000 0.285 114 Y C 0.585 176.357 175.900 -0.214 0.000 1.168 114 Y CA -0.827 57.057 58.100 -0.360 0.000 1.250 114 Y CB -0.006 38.285 38.460 -0.281 0.000 1.130 114 Y HN 0.165 nan 8.280 nan 0.000 0.526 115 D N 0.775 121.133 120.400 -0.069 0.000 2.483 115 D HA 0.103 4.743 4.640 0.000 0.000 0.220 115 D C 1.095 177.396 176.300 0.002 0.000 1.173 115 D CA 0.193 54.184 54.000 -0.015 0.000 0.964 115 D CB 0.337 41.121 40.800 -0.026 0.000 1.046 115 D HN 0.279 nan 8.370 nan 0.000 0.517 116 M N 1.070 120.705 119.600 0.059 0.000 2.521 116 M HA -0.155 4.325 4.480 0.000 0.000 0.260 116 M C 0.708 177.042 176.300 0.058 0.000 1.068 116 M CA 0.998 56.361 55.300 0.106 0.000 1.060 116 M CB 0.166 32.850 32.600 0.141 0.000 1.398 116 M HN 0.279 nan 8.290 nan 0.000 0.473 117 D N -0.616 119.805 120.400 0.035 0.000 2.323 117 D HA -0.061 4.579 4.640 0.000 0.000 0.209 117 D C 1.464 177.774 176.300 0.017 0.000 0.973 117 D CA 0.905 54.920 54.000 0.024 0.000 0.874 117 D CB -0.180 40.631 40.800 0.018 0.000 0.930 117 D HN 0.367 nan 8.370 nan 0.000 0.521 118 N N -0.293 118.408 118.700 0.002 0.000 2.415 118 N HA 0.071 4.811 4.740 0.000 0.000 0.174 118 N C 0.259 175.756 175.510 -0.023 0.000 1.048 118 N CA 0.058 53.094 53.050 -0.022 0.000 0.895 118 N CB 0.610 39.060 38.487 -0.061 0.000 1.036 118 N HN -0.018 nan 8.380 nan 0.000 0.449 119 I N 1.666 122.239 120.570 0.004 0.000 2.575 119 I HA 0.152 4.322 4.170 0.000 0.000 0.285 119 I C 0.199 176.368 176.117 0.086 0.000 1.085 119 I CA -0.110 61.214 61.300 0.040 0.000 1.403 119 I CB 0.655 38.726 38.000 0.118 0.000 1.409 119 I HN 0.009 nan 8.210 nan 0.000 0.557 120 R N 4.987 125.558 120.500 0.118 0.000 2.628 120 R HA 0.473 4.813 4.340 0.000 0.000 0.288 120 R C -1.347 175.042 176.300 0.147 0.000 0.980 120 R CA -0.967 55.220 56.100 0.145 0.000 0.891 120 R CB 1.947 32.354 30.300 0.178 0.000 1.188 120 R HN 0.298 nan 8.270 nan 0.000 0.450 121 V N 2.721 122.719 119.914 0.140 0.000 2.427 121 V HA 0.233 4.353 4.120 0.000 0.000 0.268 121 V C 0.719 176.894 176.094 0.135 0.000 1.046 121 V CA -0.172 62.211 62.300 0.139 0.000 0.970 121 V CB 0.593 32.460 31.823 0.073 0.000 1.001 121 V HN 0.902 nan 8.190 nan 0.000 0.476 122 T N 0.837 115.493 114.554 0.170 0.000 2.924 122 T HA 0.670 5.020 4.350 0.000 0.000 0.291 122 T C -0.039 174.792 174.700 0.219 0.000 1.045 122 T CA -0.612 61.577 62.100 0.148 0.000 1.015 122 T CB 1.821 70.718 68.868 0.047 0.000 1.103 122 T HN 0.724 nan 8.240 nan 0.000 0.496 123 T N -0.689 113.954 114.554 0.147 0.000 2.913 123 T HA 0.431 4.781 4.350 0.000 0.000 0.287 123 T C -1.932 172.800 174.700 0.053 0.000 1.008 123 T CA -1.817 60.292 62.100 0.015 0.000 1.067 123 T CB 0.808 69.659 68.868 -0.029 0.000 0.996 123 T HN 0.245 nan 8.240 nan 0.000 0.513 124 P HA -0.166 nan 4.420 nan 0.000 0.215 124 P C 1.645 178.986 177.300 0.070 0.000 1.163 124 P CA 1.258 64.400 63.100 0.069 0.000 0.894 124 P CB 0.064 31.774 31.700 0.017 0.000 0.791 125 K N -0.652 119.765 120.400 0.027 0.000 2.059 125 K HA -0.248 4.072 4.320 0.000 0.000 0.212 125 K C 2.294 178.914 176.600 0.034 0.000 1.050 125 K CA 1.699 57.999 56.287 0.022 0.000 0.927 125 K CB -0.191 32.312 32.500 0.005 0.000 0.714 125 K HN -0.171 nan 8.250 nan 0.000 0.447 126 R N -0.177 120.351 120.500 0.048 0.000 2.093 126 R HA -0.053 4.287 4.340 0.000 0.000 0.224 126 R C 2.219 178.558 176.300 0.066 0.000 1.101 126 R CA 1.555 57.679 56.100 0.041 0.000 0.979 126 R CB -0.532 29.789 30.300 0.035 0.000 0.877 126 R HN 0.422 nan 8.270 nan 0.000 0.441 127 H N -0.283 118.787 119.070 -0.001 0.000 2.421 127 H HA -0.067 4.489 4.556 0.000 0.000 0.298 127 H C 1.324 176.718 175.328 0.111 0.000 1.087 127 H CA 1.364 57.431 56.048 0.032 0.000 1.330 127 H CB 0.338 30.165 29.762 0.109 0.000 1.388 127 H HN 0.114 nan 8.280 nan 0.000 0.526 128 I N 0.833 121.421 120.570 0.029 0.000 2.439 128 I HA -0.190 3.980 4.170 0.000 0.000 0.251 128 I C 1.696 177.807 176.117 -0.010 0.000 1.139 128 I CA 0.857 62.144 61.300 -0.021 0.000 1.438 128 I CB -0.815 37.182 38.000 -0.005 0.000 1.085 128 I HN 0.238 nan 8.210 nan 0.000 0.427 129 D N 1.300 121.694 120.400 -0.010 0.000 2.103 129 D HA -0.068 4.572 4.640 0.000 0.000 0.199 129 D C 2.346 178.618 176.300 -0.046 0.000 0.978 129 D CA 1.058 55.046 54.000 -0.020 0.000 0.829 129 D CB -0.101 40.689 40.800 -0.017 0.000 0.981 129 D HN 0.275 nan 8.370 nan 0.000 0.464 130 I N 0.699 121.212 120.570 -0.095 0.000 2.264 130 I HA -0.257 3.913 4.170 0.000 0.000 0.248 130 I C 2.228 178.227 176.117 -0.196 0.000 1.111 130 I CA 1.122 62.314 61.300 -0.180 0.000 1.382 130 I CB -0.167 37.633 38.000 -0.334 0.000 1.060 130 I HN 0.135 nan 8.210 nan 0.000 0.418 131 H N 0.127 119.133 119.070 -0.107 0.000 2.502 131 H HA 0.056 4.612 4.556 0.000 0.000 0.283 131 H C 2.336 177.629 175.328 -0.059 0.000 1.015 131 H CA 0.715 56.714 56.048 -0.083 0.000 1.298 131 H CB 0.083 29.751 29.762 -0.157 0.000 1.411 131 H HN 0.310 nan 8.280 nan 0.000 0.556 132 R N -0.032 120.494 120.500 0.045 0.000 2.070 132 R HA -0.062 4.278 4.340 0.000 0.000 0.232 132 R C 1.849 178.156 176.300 0.012 0.000 1.138 132 R CA 1.351 57.462 56.100 0.020 0.000 0.936 132 R CB -0.181 30.121 30.300 0.003 0.000 0.839 132 R HN 0.165 nan 8.270 nan 0.000 0.429 133 G N 0.593 109.393 108.800 0.000 0.000 3.707 133 G HA2 0.040 4.000 3.960 0.000 0.000 0.286 133 G HA3 0.040 4.000 3.960 0.000 0.000 0.286 133 G C 0.079 174.976 174.900 -0.004 0.000 1.112 133 G CA -0.361 44.738 45.100 -0.002 0.000 0.861 133 G HN -0.056 nan 8.290 nan 0.000 0.534 134 K N 0.000 120.400 120.400 0.000 0.000 2.780 134 K HA 0.000 4.320 4.320 0.000 0.000 0.191 134 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 134 K CB 0.000 32.491 32.500 -0.016 0.000 1.064 134 K HN 0.000 nan 8.250 nan 0.000 0.543