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 2hgr_1_P DATA FIRST_RESID 2 DATA SEQUENCE ARIAGVEIPR NKRVDVALTY IYGIGKARAK EALEKTGINP ATRVKDLTEA DATA SEQUENCE EVVRLREYVE NTWKLEGELR AEVAANIKRL MDIGCYRGLR HRRGLPVRGQ DATA SEQUENCE RTRTNARTRK GPRKTVAGKK KAPRK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.589 177.584 0.008 0.000 1.274 2 A CA 0.000 52.041 52.037 0.007 0.000 0.836 2 A CB 0.000 19.005 19.000 0.008 0.000 0.831 3 R N 0.837 121.342 120.500 0.008 0.000 2.404 3 R HA 0.171 4.511 4.340 -0.000 0.000 0.236 3 R C 0.040 176.345 176.300 0.007 0.000 1.044 3 R CA 0.168 56.273 56.100 0.008 0.000 1.133 3 R CB -1.030 29.275 30.300 0.008 0.000 1.142 3 R HN 0.596 nan 8.270 nan 0.000 0.512 4 I N -1.198 119.376 120.570 0.006 0.000 2.948 4 I HA -0.089 4.081 4.170 -0.000 0.000 0.284 4 I C 1.034 177.149 176.117 -0.002 0.000 1.181 4 I CA 0.505 61.806 61.300 0.003 0.000 1.372 4 I CB -0.189 37.811 38.000 0.001 0.000 1.443 4 I HN 0.206 nan 8.210 nan 0.000 0.554 5 A N 4.875 127.694 122.820 -0.001 0.000 1.475 5 A HA -0.163 4.157 4.320 -0.000 0.000 0.222 5 A C 1.117 178.704 177.584 0.005 0.000 0.487 5 A CA 0.667 52.702 52.037 -0.004 0.000 1.107 5 A CB -2.188 16.800 19.000 -0.019 0.000 1.460 5 A HN 1.913 nan 8.150 nan 0.000 0.719 6 G N -1.795 107.010 108.800 0.009 0.000 3.430 6 G HA2 0.579 4.539 3.960 -0.000 0.000 0.298 6 G HA3 0.579 4.539 3.960 -0.000 0.000 0.298 6 G C 0.735 175.646 174.900 0.017 0.000 2.115 6 G CA 1.139 46.248 45.100 0.015 0.000 0.686 6 G HN 2.208 nan 8.290 nan 0.000 0.404 7 V N -1.545 118.377 119.914 0.014 0.000 4.374 7 V HA -0.240 3.880 4.120 -0.000 0.000 0.218 7 V C 0.439 176.545 176.094 0.019 0.000 0.599 7 V CA 1.143 63.452 62.300 0.015 0.000 0.843 7 V CB -1.561 30.271 31.823 0.014 0.000 0.841 7 V HN 0.695 nan 8.190 nan 0.000 1.012 8 E N 1.588 121.798 120.200 0.016 0.000 2.351 8 E HA 0.133 4.483 4.350 -0.000 0.000 0.241 8 E C 0.467 177.078 176.600 0.020 0.000 1.243 8 E CA 0.765 57.175 56.400 0.018 0.000 0.963 8 E CB 0.094 29.792 29.700 -0.003 0.000 1.042 8 E HN 1.074 nan 8.360 nan 0.000 0.468 9 I N 1.539 122.130 120.570 0.035 0.000 3.010 9 I HA 0.270 4.440 4.170 -0.000 0.000 0.330 9 I C -2.171 173.980 176.117 0.056 0.000 1.334 9 I CA -1.946 59.374 61.300 0.034 0.000 0.945 9 I CB 0.909 38.925 38.000 0.026 0.000 2.027 9 I HN -0.036 nan 8.210 nan 0.000 0.564 10 P HA 0.311 nan 4.420 nan 0.000 0.251 10 P C 0.549 177.883 177.300 0.056 0.000 1.718 10 P CA -0.337 62.832 63.100 0.115 0.000 1.119 10 P CB 1.425 33.169 31.700 0.074 0.000 1.762 11 R N 3.537 124.071 120.500 0.057 0.000 2.325 11 R HA -0.178 4.162 4.340 -0.000 0.000 0.208 11 R C 1.797 178.112 176.300 0.025 0.000 1.043 11 R CA 1.827 57.947 56.100 0.034 0.000 0.829 11 R CB -1.254 29.065 30.300 0.032 0.000 0.763 11 R HN 0.240 nan 8.270 nan 0.000 0.446 12 N N 1.101 119.819 118.700 0.030 0.000 2.635 12 N HA -0.087 4.653 4.740 -0.000 0.000 0.191 12 N C -0.830 174.692 175.510 0.021 0.000 1.155 12 N CA 0.622 53.685 53.050 0.023 0.000 0.927 12 N CB 0.103 38.604 38.487 0.024 0.000 0.976 12 N HN 0.219 nan 8.380 nan 0.000 0.448 13 K N 1.601 122.015 120.400 0.022 0.000 2.339 13 K HA 0.170 4.490 4.320 -0.000 0.000 0.264 13 K C 0.287 176.862 176.600 -0.041 0.000 0.986 13 K CA -0.739 55.548 56.287 0.000 0.000 0.866 13 K CB 1.946 34.459 32.500 0.023 0.000 1.103 13 K HN 0.203 nan 8.250 nan 0.000 0.441 14 R N 0.937 121.414 120.500 -0.039 0.000 3.086 14 R HA -0.133 4.207 4.340 -0.000 0.000 0.288 14 R C 0.832 177.090 176.300 -0.071 0.000 0.963 14 R CA -0.251 55.822 56.100 -0.046 0.000 1.176 14 R CB -0.493 29.784 30.300 -0.038 0.000 1.148 14 R HN 0.242 nan 8.270 nan 0.000 0.495 15 V N 1.305 121.185 119.914 -0.056 0.000 2.220 15 V HA -0.378 3.742 4.120 -0.000 0.000 0.250 15 V C 2.331 178.365 176.094 -0.100 0.000 1.053 15 V CA 2.633 64.897 62.300 -0.061 0.000 1.019 15 V CB -1.079 30.721 31.823 -0.037 0.000 0.646 15 V HN 1.058 nan 8.190 nan 0.000 0.455 16 D N -0.007 120.336 120.400 -0.095 0.000 2.117 16 D HA -0.134 4.506 4.640 -0.000 0.000 0.198 16 D C 1.891 178.066 176.300 -0.208 0.000 0.982 16 D CA 1.628 55.551 54.000 -0.129 0.000 0.828 16 D CB -1.014 39.738 40.800 -0.079 0.000 0.967 16 D HN 0.306 nan 8.370 nan 0.000 0.464 17 V N 1.100 120.906 119.914 -0.179 0.000 2.380 17 V HA -0.256 3.864 4.120 -0.000 0.000 0.251 17 V C 2.712 178.488 176.094 -0.529 0.000 1.063 17 V CA 1.983 64.147 62.300 -0.227 0.000 1.055 17 V CB -1.110 30.652 31.823 -0.102 0.000 0.657 17 V HN 0.448 nan 8.190 nan 0.000 0.455 18 A N 1.239 123.807 122.820 -0.420 0.000 1.832 18 A HA -0.113 4.207 4.320 -0.000 0.000 0.214 18 A C 2.151 179.368 177.584 -0.612 0.000 1.204 18 A CA 1.890 53.629 52.037 -0.498 0.000 0.606 18 A CB -0.780 18.095 19.000 -0.209 0.000 0.849 18 A HN 0.562 nan 8.150 nan 0.000 0.445 19 L N -0.966 120.043 121.223 -0.357 0.000 2.064 19 L HA -0.213 4.127 4.340 -0.000 0.000 0.216 19 L C 1.930 178.603 176.870 -0.329 0.000 1.077 19 L CA 2.806 57.473 54.840 -0.289 0.000 0.766 19 L CB -2.370 39.554 42.059 -0.225 0.000 0.890 19 L HN 0.226 nan 8.230 nan 0.000 0.435 20 T N -0.704 113.611 114.554 -0.398 0.000 2.896 20 T HA -0.207 4.143 4.350 -0.000 0.000 0.270 20 T C 1.441 176.126 174.700 -0.026 0.000 1.104 20 T CA 1.902 63.856 62.100 -0.243 0.000 1.115 20 T CB -0.656 68.111 68.868 -0.168 0.000 0.843 20 T HN 0.624 nan 8.240 nan 0.000 0.523 21 Y N 0.030 120.275 120.300 -0.092 0.000 2.529 21 Y HA 0.297 4.847 4.550 -0.000 0.000 0.290 21 Y C 0.897 176.753 175.900 -0.072 0.000 1.177 21 Y CA -0.824 57.230 58.100 -0.076 0.000 1.305 21 Y CB -0.183 38.247 38.460 -0.050 0.000 1.047 21 Y HN 0.198 nan 8.280 nan 0.000 0.522 22 I N -0.109 120.473 120.570 0.019 0.000 2.532 22 I HA -0.026 4.144 4.170 -0.000 0.000 0.292 22 I C 0.030 176.130 176.117 -0.028 0.000 1.014 22 I CA -0.794 60.501 61.300 -0.008 0.000 1.340 22 I CB 0.485 38.434 38.000 -0.085 0.000 1.422 22 I HN 0.032 nan 8.210 nan 0.000 0.528 23 Y N 4.038 124.318 120.300 -0.035 0.000 2.610 23 Y HA 0.250 4.800 4.550 -0.000 0.000 0.332 23 Y C 1.207 177.070 175.900 -0.061 0.000 1.201 23 Y CA 1.094 59.176 58.100 -0.031 0.000 1.465 23 Y CB 0.573 39.022 38.460 -0.019 0.000 1.283 23 Y HN 0.797 nan 8.280 nan 0.000 0.563 24 G N 5.772 114.278 108.800 -0.490 0.000 2.171 24 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.238 24 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.238 24 G C -0.587 174.171 174.900 -0.237 0.000 1.039 24 G CA 0.120 45.107 45.100 -0.188 0.000 0.759 24 G HN 0.636 nan 8.290 nan 0.000 0.501 25 I N -0.781 119.631 120.570 -0.262 0.000 2.686 25 I HA 0.769 4.939 4.170 -0.000 0.000 0.295 25 I C 0.576 176.600 176.117 -0.155 0.000 1.114 25 I CA -0.408 60.748 61.300 -0.241 0.000 1.038 25 I CB 2.058 39.892 38.000 -0.277 0.000 1.238 25 I HN 0.519 nan 8.210 nan 0.000 0.420 26 G N 3.969 112.691 108.800 -0.130 0.000 2.348 26 G HA2 0.192 4.152 3.960 -0.000 0.000 0.296 26 G HA3 0.192 4.152 3.960 -0.000 0.000 0.296 26 G C -1.352 173.518 174.900 -0.051 0.000 1.258 26 G CA -0.775 44.283 45.100 -0.071 0.000 0.868 26 G HN 0.327 nan 8.290 nan 0.000 0.488 27 K N -0.194 120.195 120.400 -0.019 0.000 2.457 27 K HA 0.340 4.660 4.320 -0.000 0.000 0.269 27 K C 1.593 178.211 176.600 0.031 0.000 0.969 27 K CA 1.166 57.455 56.287 0.003 0.000 0.921 27 K CB 0.266 32.773 32.500 0.012 0.000 0.940 27 K HN 1.933 nan 8.250 nan 0.000 0.517 28 A N 1.029 123.885 122.820 0.060 0.000 2.066 28 A HA -0.332 3.988 4.320 -0.000 0.000 0.231 28 A C 1.820 179.530 177.584 0.210 0.000 0.465 28 A CA 1.942 54.049 52.037 0.118 0.000 1.110 28 A CB -1.107 17.960 19.000 0.111 0.000 1.434 28 A HN 0.727 nan 8.150 nan 0.000 0.706 29 R N -0.618 119.967 120.500 0.143 0.000 2.066 29 R HA 0.042 4.382 4.340 -0.000 0.000 0.232 29 R C 2.634 178.892 176.300 -0.070 0.000 1.131 29 R CA 2.008 58.131 56.100 0.038 0.000 0.955 29 R CB -1.048 29.102 30.300 -0.250 0.000 0.851 29 R HN 1.060 nan 8.270 nan 0.000 0.432 30 A N 1.321 124.101 122.820 -0.065 0.000 1.902 30 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 30 A C 2.186 179.802 177.584 0.052 0.000 1.181 30 A CA 1.712 53.720 52.037 -0.048 0.000 0.623 30 A CB -0.311 18.650 19.000 -0.066 0.000 0.818 30 A HN 0.140 nan 8.150 nan 0.000 0.443 31 K N 0.174 120.625 120.400 0.085 0.000 1.978 31 K HA -0.164 4.156 4.320 -0.000 0.000 0.214 31 K C 1.965 178.663 176.600 0.164 0.000 1.049 31 K CA 2.148 58.496 56.287 0.101 0.000 0.939 31 K CB -0.365 32.190 32.500 0.091 0.000 0.721 31 K HN 0.604 nan 8.250 nan 0.000 0.441 32 E N -0.471 119.894 120.200 0.275 0.000 2.058 32 E HA -0.223 4.127 4.350 -0.000 0.000 0.194 32 E C 1.993 178.885 176.600 0.486 0.000 0.997 32 E CA 1.160 57.765 56.400 0.342 0.000 0.801 32 E CB -0.246 29.682 29.700 0.381 0.000 0.746 32 E HN 0.437 nan 8.360 nan 0.000 0.450 33 A N 1.287 124.509 122.820 0.670 0.000 1.865 33 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 33 A C 2.238 180.024 177.584 0.335 0.000 1.191 33 A CA 1.307 53.778 52.037 0.724 0.000 0.623 33 A CB -0.834 18.335 19.000 0.282 0.000 0.826 33 A HN 0.133 nan 8.150 nan 0.000 0.444 34 L N -0.822 120.493 121.223 0.153 0.000 1.989 34 L HA -0.240 4.100 4.340 -0.000 0.000 0.211 34 L C 2.696 179.557 176.870 -0.014 0.000 1.071 34 L CA 1.927 56.789 54.840 0.037 0.000 0.749 34 L CB -0.527 41.546 42.059 0.022 0.000 0.890 34 L HN 0.594 nan 8.230 nan 0.000 0.431 35 E N 0.842 121.059 120.200 0.028 0.000 2.035 35 E HA -0.322 4.028 4.350 -0.000 0.000 0.204 35 E C 2.128 178.686 176.600 -0.069 0.000 1.025 35 E CA 2.091 58.490 56.400 -0.001 0.000 0.835 35 E CB -0.179 29.546 29.700 0.041 0.000 0.764 35 E HN 0.243 nan 8.360 nan 0.000 0.457 36 K N -1.225 119.123 120.400 -0.086 0.000 2.103 36 K HA -0.077 4.243 4.320 -0.000 0.000 0.204 36 K C 2.232 178.441 176.600 -0.652 0.000 1.052 36 K CA 1.532 57.680 56.287 -0.233 0.000 0.945 36 K CB -0.314 32.200 32.500 0.025 0.000 0.722 36 K HN 0.223 nan 8.250 nan 0.000 0.443 37 T N -1.020 112.903 114.554 -1.052 0.000 2.896 37 T HA 0.075 4.425 4.350 -0.000 0.000 0.263 37 T C 0.341 174.829 174.700 -0.352 0.000 1.050 37 T CA 1.156 62.696 62.100 -0.934 0.000 1.140 37 T CB -0.176 68.271 68.868 -0.702 0.000 0.877 37 T HN 0.514 nan 8.240 nan 0.000 0.457 38 G N 1.661 110.318 108.800 -0.238 0.000 2.780 38 G HA2 0.015 3.975 3.960 -0.000 0.000 0.364 38 G HA3 0.015 3.975 3.960 -0.000 0.000 0.364 38 G C -0.491 174.360 174.900 -0.082 0.000 1.045 38 G CA -0.234 44.790 45.100 -0.126 0.000 1.202 38 G HN 1.023 nan 8.290 nan 0.000 0.534 39 I N -1.432 119.103 120.570 -0.059 0.000 2.731 39 I HA 0.364 4.534 4.170 -0.000 0.000 0.286 39 I C -0.112 175.989 176.117 -0.027 0.000 1.421 39 I CA -1.241 60.037 61.300 -0.037 0.000 1.071 39 I CB 1.534 39.516 38.000 -0.030 0.000 1.375 39 I HN 0.409 nan 8.210 nan 0.000 0.425 40 N N 7.079 125.765 118.700 -0.022 0.000 2.236 40 N HA -0.012 4.728 4.740 -0.000 0.000 0.274 40 N C -1.628 173.872 175.510 -0.016 0.000 1.339 40 N CA -0.766 52.274 53.050 -0.017 0.000 0.845 40 N CB 0.788 39.266 38.487 -0.015 0.000 1.091 40 N HN 0.439 nan 8.380 nan 0.000 0.489 41 P HA -0.098 nan 4.420 nan 0.000 0.249 41 P C -0.078 177.213 177.300 -0.015 0.000 1.227 41 P CA 0.551 63.643 63.100 -0.013 0.000 0.753 41 P CB 0.185 31.880 31.700 -0.007 0.000 0.966 42 A N -0.970 121.842 122.820 -0.014 0.000 2.051 42 A HA 0.117 4.437 4.320 -0.000 0.000 0.218 42 A C 0.670 178.245 177.584 -0.016 0.000 1.575 42 A CA 0.631 52.660 52.037 -0.013 0.000 0.700 42 A CB -1.395 17.599 19.000 -0.010 0.000 1.245 42 A HN 0.222 nan 8.150 nan 0.000 0.536 43 T N 0.785 115.330 114.554 -0.014 0.000 2.216 43 T HA -0.071 4.279 4.350 -0.000 0.000 0.176 43 T C 0.061 174.750 174.700 -0.018 0.000 1.068 43 T CA 0.476 62.567 62.100 -0.014 0.000 1.433 43 T CB -0.413 68.446 68.868 -0.015 0.000 0.984 43 T HN 0.476 nan 8.240 nan 0.000 0.431 44 R N 2.750 123.242 120.500 -0.014 0.000 2.441 44 R HA 0.459 4.799 4.340 -0.000 0.000 0.284 44 R C 1.479 177.770 176.300 -0.015 0.000 1.070 44 R CA -0.479 55.612 56.100 -0.016 0.000 1.047 44 R CB 0.360 30.655 30.300 -0.009 0.000 1.016 44 R HN 0.518 nan 8.270 nan 0.000 0.477 45 V N 4.572 124.474 119.914 -0.020 0.000 2.233 45 V HA -0.451 3.669 4.120 -0.000 0.000 0.256 45 V C 1.946 178.035 176.094 -0.007 0.000 1.069 45 V CA 2.743 65.033 62.300 -0.016 0.000 1.054 45 V CB -0.672 31.142 31.823 -0.015 0.000 0.664 45 V HN 0.949 nan 8.190 nan 0.000 0.453 46 K N 0.499 120.897 120.400 -0.003 0.000 2.520 46 K HA -0.227 4.093 4.320 -0.000 0.000 0.198 46 K C 0.793 177.392 176.600 -0.001 0.000 1.045 46 K CA 2.153 58.440 56.287 -0.000 0.000 0.934 46 K CB -0.406 32.095 32.500 0.002 0.000 0.766 46 K HN 0.648 nan 8.250 nan 0.000 0.483 47 D N 0.290 120.687 120.400 -0.004 0.000 2.469 47 D HA 0.049 4.689 4.640 -0.000 0.000 0.213 47 D C 0.052 176.350 176.300 -0.004 0.000 1.135 47 D CA -0.209 53.789 54.000 -0.004 0.000 0.834 47 D CB 0.370 41.167 40.800 -0.005 0.000 1.009 47 D HN 0.179 nan 8.370 nan 0.000 0.507 48 L N 2.471 123.692 121.223 -0.004 0.000 2.295 48 L HA 0.151 4.491 4.340 -0.000 0.000 0.288 48 L C -0.142 176.728 176.870 -0.001 0.000 1.079 48 L CA 0.178 55.016 54.840 -0.004 0.000 0.830 48 L CB 0.556 42.612 42.059 -0.004 0.000 1.200 48 L HN -0.232 nan 8.230 nan 0.000 0.438 49 T N 3.658 118.212 114.554 -0.000 0.000 2.934 49 T HA -0.060 4.290 4.350 -0.000 0.000 0.306 49 T C 1.173 175.875 174.700 0.004 0.000 1.042 49 T CA -0.217 61.884 62.100 0.002 0.000 1.145 49 T CB 0.936 69.805 68.868 0.001 0.000 0.982 49 T HN 0.627 nan 8.240 nan 0.000 0.544 50 E N 2.420 122.623 120.200 0.005 0.000 2.136 50 E HA -0.266 4.084 4.350 -0.000 0.000 0.208 50 E C 2.243 178.849 176.600 0.009 0.000 1.035 50 E CA 1.981 58.385 56.400 0.007 0.000 0.838 50 E CB -0.505 29.199 29.700 0.007 0.000 0.748 50 E HN 0.758 nan 8.360 nan 0.000 0.459 51 A N 0.832 123.657 122.820 0.008 0.000 1.851 51 A HA -0.283 4.037 4.320 -0.000 0.000 0.216 51 A C 2.048 179.640 177.584 0.012 0.000 1.195 51 A CA 1.981 54.024 52.037 0.010 0.000 0.622 51 A CB -0.700 18.304 19.000 0.007 0.000 0.831 51 A HN 0.319 nan 8.150 nan 0.000 0.444 52 E N -0.210 119.995 120.200 0.008 0.000 2.097 52 E HA -0.168 4.182 4.350 -0.000 0.000 0.196 52 E C 1.988 178.597 176.600 0.016 0.000 1.000 52 E CA 1.489 57.894 56.400 0.008 0.000 0.804 52 E CB -0.504 29.197 29.700 0.001 0.000 0.740 52 E HN 0.435 nan 8.360 nan 0.000 0.454 53 V N 1.278 121.201 119.914 0.015 0.000 2.233 53 V HA -0.295 3.825 4.120 -0.000 0.000 0.247 53 V C 2.440 178.554 176.094 0.034 0.000 1.050 53 V CA 1.715 64.028 62.300 0.021 0.000 1.010 53 V CB -0.824 31.008 31.823 0.014 0.000 0.637 53 V HN 0.128 nan 8.190 nan 0.000 0.444 54 V N 0.923 120.854 119.914 0.029 0.000 2.242 54 V HA -0.438 3.682 4.120 -0.000 0.000 0.257 54 V C 2.648 178.774 176.094 0.053 0.000 1.073 54 V CA 2.983 65.304 62.300 0.034 0.000 1.058 54 V CB -1.071 30.768 31.823 0.027 0.000 0.664 54 V HN 0.605 nan 8.190 nan 0.000 0.451 55 R N 0.440 120.970 120.500 0.050 0.000 2.103 55 R HA -0.172 4.168 4.340 -0.000 0.000 0.234 55 R C 2.262 178.636 176.300 0.125 0.000 1.132 55 R CA 2.024 58.164 56.100 0.067 0.000 0.925 55 R CB -0.914 29.406 30.300 0.034 0.000 0.842 55 R HN 0.456 nan 8.270 nan 0.000 0.430 56 L N 0.555 121.843 121.223 0.109 0.000 2.012 56 L HA -0.151 4.189 4.340 -0.000 0.000 0.210 56 L C 2.978 180.013 176.870 0.274 0.000 1.073 56 L CA 1.543 56.503 54.840 0.200 0.000 0.748 56 L CB -0.782 41.343 42.059 0.110 0.000 0.891 56 L HN 0.225 nan 8.230 nan 0.000 0.431 57 R N 1.140 121.722 120.500 0.137 0.000 2.103 57 R HA -0.230 4.110 4.340 -0.000 0.000 0.234 57 R C 2.180 178.525 176.300 0.075 0.000 1.132 57 R CA 2.445 58.593 56.100 0.080 0.000 0.925 57 R CB -0.296 30.033 30.300 0.048 0.000 0.842 57 R HN 0.459 nan 8.270 nan 0.000 0.430 58 E N -0.425 119.827 120.200 0.086 0.000 2.106 58 E HA -0.227 4.123 4.350 -0.000 0.000 0.192 58 E C 1.764 178.412 176.600 0.081 0.000 0.984 58 E CA 1.374 57.815 56.400 0.069 0.000 0.806 58 E CB -0.520 29.220 29.700 0.066 0.000 0.750 58 E HN 0.443 nan 8.360 nan 0.000 0.458 59 Y N 1.711 122.044 120.300 0.056 0.000 1.956 59 Y HA -0.359 4.191 4.550 -0.000 0.000 0.258 59 Y C 2.126 178.102 175.900 0.127 0.000 1.152 59 Y CA 1.773 59.919 58.100 0.076 0.000 1.093 59 Y CB -0.914 37.591 38.460 0.074 0.000 0.945 59 Y HN -0.141 nan 8.280 nan 0.000 0.488 60 V N 1.458 120.967 119.914 -0.675 0.000 2.626 60 V HA -0.216 3.904 4.120 -0.000 0.000 0.252 60 V C 2.485 178.511 176.094 -0.114 0.000 1.067 60 V CA 1.859 63.865 62.300 -0.489 0.000 1.081 60 V CB -0.741 30.939 31.823 -0.238 0.000 0.686 60 V HN 0.479 nan 8.190 nan 0.000 0.468 61 E N 0.693 120.851 120.200 -0.069 0.000 2.149 61 E HA -0.323 4.027 4.350 -0.000 0.000 0.215 61 E C 1.822 178.425 176.600 0.005 0.000 1.055 61 E CA 2.418 58.810 56.400 -0.012 0.000 0.870 61 E CB -0.152 29.551 29.700 0.006 0.000 0.764 61 E HN 0.664 nan 8.360 nan 0.000 0.463 62 N N -1.631 117.060 118.700 -0.015 0.000 2.193 62 N HA -0.005 4.735 4.740 -0.000 0.000 0.210 62 N C 1.049 176.540 175.510 -0.032 0.000 1.215 62 N CA 0.581 53.630 53.050 -0.002 0.000 0.901 62 N CB 0.371 38.859 38.487 0.002 0.000 1.060 62 N HN -0.088 nan 8.380 nan 0.000 0.508 63 T N -0.196 114.295 114.554 -0.105 0.000 3.098 63 T HA -0.032 4.318 4.350 -0.000 0.000 0.266 63 T C -0.240 174.332 174.700 -0.215 0.000 1.145 63 T CA 0.788 62.783 62.100 -0.176 0.000 1.092 63 T CB -0.101 68.544 68.868 -0.372 0.000 0.908 63 T HN 0.227 nan 8.240 nan 0.000 0.526 64 W N 0.450 121.637 121.300 -0.188 0.000 3.021 64 W HA 0.639 5.299 4.660 -0.000 0.000 0.337 64 W C -0.983 175.495 176.519 -0.069 0.000 1.171 64 W CA -0.906 56.365 57.345 -0.122 0.000 1.060 64 W CB 1.870 31.244 29.460 -0.144 0.000 1.472 64 W HN -0.269 nan 8.180 nan 0.000 0.594 65 K N 2.118 122.741 120.400 0.371 0.000 2.656 65 K HA 0.385 4.705 4.320 -0.000 0.000 0.253 65 K C -0.431 176.341 176.600 0.287 0.000 1.002 65 K CA -0.116 56.301 56.287 0.216 0.000 0.880 65 K CB 0.959 33.518 32.500 0.099 0.000 1.232 65 K HN 0.412 nan 8.250 nan 0.000 0.456 66 L N -1.289 120.053 121.223 0.199 0.000 2.752 66 L HA 0.663 5.003 4.340 -0.000 0.000 0.243 66 L C -0.219 176.741 176.870 0.150 0.000 0.835 66 L CA -1.140 53.821 54.840 0.201 0.000 1.267 66 L CB -0.057 42.104 42.059 0.171 0.000 1.611 66 L HN 0.400 nan 8.230 nan 0.000 0.401 67 E N 0.276 120.614 120.200 0.230 0.000 4.479 67 E HA -0.214 4.136 4.350 -0.000 0.000 0.204 67 E C 0.953 177.481 176.600 -0.120 0.000 1.503 67 E CA 1.922 58.402 56.400 0.132 0.000 2.489 67 E CB -1.315 28.425 29.700 0.066 0.000 2.112 67 E HN 1.049 nan 8.360 nan 0.000 0.447 68 G N -0.052 108.689 108.800 -0.098 0.000 2.503 68 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.221 68 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.221 68 G C 1.296 176.109 174.900 -0.145 0.000 1.131 68 G CA 1.861 46.873 45.100 -0.148 0.000 0.756 68 G HN 0.597 nan 8.290 nan 0.000 0.572 69 E N 0.548 120.697 120.200 -0.086 0.000 2.007 69 E HA -0.138 4.212 4.350 -0.000 0.000 0.194 69 E C 2.390 178.937 176.600 -0.088 0.000 0.999 69 E CA 1.249 57.611 56.400 -0.063 0.000 0.811 69 E CB -0.785 28.900 29.700 -0.024 0.000 0.762 69 E HN 0.335 nan 8.360 nan 0.000 0.450 70 L N 0.381 121.559 121.223 -0.075 0.000 2.058 70 L HA -0.409 3.931 4.340 -0.000 0.000 0.226 70 L C 2.517 179.298 176.870 -0.149 0.000 1.089 70 L CA 2.453 57.255 54.840 -0.062 0.000 0.799 70 L CB -0.348 41.719 42.059 0.015 0.000 0.900 70 L HN 0.198 nan 8.230 nan 0.000 0.442 71 R N -0.144 120.157 120.500 -0.332 0.000 2.088 71 R HA -0.205 4.135 4.340 -0.000 0.000 0.232 71 R C 2.370 178.570 176.300 -0.166 0.000 1.136 71 R CA 1.572 57.472 56.100 -0.333 0.000 0.926 71 R CB -1.014 29.008 30.300 -0.462 0.000 0.837 71 R HN 0.602 nan 8.270 nan 0.000 0.429 72 A N 1.527 124.265 122.820 -0.137 0.000 1.969 72 A HA -0.321 3.999 4.320 -0.000 0.000 0.223 72 A C 2.159 179.704 177.584 -0.064 0.000 1.218 72 A CA 2.072 54.059 52.037 -0.083 0.000 0.667 72 A CB -0.577 18.384 19.000 -0.065 0.000 0.826 72 A HN 0.372 nan 8.150 nan 0.000 0.472 73 E N -0.031 120.132 120.200 -0.062 0.000 2.001 73 E HA -0.112 4.238 4.350 -0.000 0.000 0.193 73 E C 2.144 178.721 176.600 -0.038 0.000 0.994 73 E CA 1.589 57.965 56.400 -0.039 0.000 0.815 73 E CB -0.841 28.844 29.700 -0.025 0.000 0.770 73 E HN 0.284 nan 8.360 nan 0.000 0.453 74 V N 1.993 121.883 119.914 -0.041 0.000 2.439 74 V HA -0.350 3.770 4.120 -0.000 0.000 0.253 74 V C 2.539 178.604 176.094 -0.047 0.000 1.074 74 V CA 2.019 64.298 62.300 -0.035 0.000 1.076 74 V CB -1.176 30.632 31.823 -0.025 0.000 0.664 74 V HN 0.394 nan 8.190 nan 0.000 0.461 75 A N 0.201 122.988 122.820 -0.055 0.000 1.834 75 A HA -0.186 4.134 4.320 -0.000 0.000 0.216 75 A C 2.523 180.084 177.584 -0.039 0.000 1.203 75 A CA 2.538 54.544 52.037 -0.051 0.000 0.621 75 A CB -1.222 17.745 19.000 -0.054 0.000 0.841 75 A HN 0.643 nan 8.150 nan 0.000 0.446 76 A N 1.299 124.099 122.820 -0.034 0.000 1.915 76 A HA -0.338 3.982 4.320 -0.000 0.000 0.220 76 A C 1.994 179.566 177.584 -0.021 0.000 1.198 76 A CA 2.480 54.502 52.037 -0.024 0.000 0.647 76 A CB -1.209 17.779 19.000 -0.021 0.000 0.825 76 A HN 0.898 nan 8.150 nan 0.000 0.456 77 N N 0.043 118.729 118.700 -0.023 0.000 2.120 77 N HA -0.156 4.584 4.740 -0.000 0.000 0.188 77 N C 1.852 177.347 175.510 -0.026 0.000 1.024 77 N CA 1.832 54.870 53.050 -0.020 0.000 0.852 77 N CB -0.452 38.023 38.487 -0.020 0.000 1.003 77 N HN 0.535 nan 8.380 nan 0.000 0.424 78 I N 1.148 121.692 120.570 -0.042 0.000 2.163 78 I HA -0.230 3.940 4.170 -0.000 0.000 0.243 78 I C 2.834 178.935 176.117 -0.026 0.000 1.085 78 I CA 1.053 62.320 61.300 -0.055 0.000 1.347 78 I CB -0.270 37.683 38.000 -0.077 0.000 1.044 78 I HN 0.117 nan 8.210 nan 0.000 0.408 79 K N 1.583 121.970 120.400 -0.021 0.000 2.020 79 K HA -0.223 4.097 4.320 -0.000 0.000 0.212 79 K C 2.228 178.826 176.600 -0.003 0.000 1.050 79 K CA 2.100 58.381 56.287 -0.010 0.000 0.929 79 K CB -0.289 32.203 32.500 -0.013 0.000 0.714 79 K HN 0.440 nan 8.250 nan 0.000 0.443 80 R N 1.604 122.102 120.500 -0.004 0.000 2.070 80 R HA -0.073 4.267 4.340 -0.000 0.000 0.233 80 R C 2.499 178.805 176.300 0.011 0.000 1.137 80 R CA 1.674 57.776 56.100 0.003 0.000 0.945 80 R CB -1.223 29.078 30.300 0.001 0.000 0.845 80 R HN 0.181 nan 8.270 nan 0.000 0.430 81 L N -0.810 120.420 121.223 0.011 0.000 2.042 81 L HA -0.094 4.246 4.340 -0.000 0.000 0.210 81 L C 2.329 179.219 176.870 0.034 0.000 1.076 81 L CA 1.826 56.681 54.840 0.025 0.000 0.749 81 L CB -1.243 40.832 42.059 0.026 0.000 0.893 81 L HN 0.249 nan 8.230 nan 0.000 0.432 82 M N 0.883 120.500 119.600 0.028 0.000 2.080 82 M HA -0.206 4.274 4.480 -0.000 0.000 0.260 82 M C 2.043 178.361 176.300 0.030 0.000 1.068 82 M CA 1.872 57.193 55.300 0.035 0.000 1.109 82 M CB -0.927 31.688 32.600 0.025 0.000 1.342 82 M HN 0.395 nan 8.290 nan 0.000 0.405 83 D N 0.613 121.025 120.400 0.020 0.000 2.084 83 D HA -0.116 4.524 4.640 -0.000 0.000 0.194 83 D C 1.627 177.939 176.300 0.019 0.000 0.990 83 D CA 1.558 55.568 54.000 0.017 0.000 0.826 83 D CB -0.249 40.557 40.800 0.011 0.000 0.971 83 D HN 0.501 nan 8.370 nan 0.000 0.453 84 I N -1.523 119.059 120.570 0.021 0.000 2.162 84 I HA -0.035 4.135 4.170 -0.000 0.000 0.091 84 I C 1.729 177.862 176.117 0.027 0.000 1.405 84 I CA 1.282 62.596 61.300 0.022 0.000 1.093 84 I CB -0.423 37.592 38.000 0.024 0.000 1.391 84 I HN -0.015 nan 8.210 nan 0.000 0.752 85 G N -0.624 108.196 108.800 0.032 0.000 3.738 85 G HA2 0.186 4.146 3.960 -0.000 0.000 0.241 85 G HA3 0.186 4.146 3.960 -0.000 0.000 0.241 85 G C 0.357 175.288 174.900 0.052 0.000 1.068 85 G CA 0.341 45.461 45.100 0.034 0.000 0.899 85 G HN 0.964 nan 8.290 nan 0.000 0.519 86 C N -0.766 118.574 119.300 0.065 0.000 2.652 86 C HA 0.091 4.551 4.460 -0.000 0.000 0.401 86 C C 1.661 176.754 174.990 0.171 0.000 1.292 86 C CA -0.362 58.716 59.018 0.099 0.000 1.785 86 C CB -0.905 26.886 27.740 0.086 0.000 2.659 86 C HN 0.473 nan 8.230 nan 0.000 0.634 87 Y N 1.585 121.896 120.300 0.019 0.000 2.036 87 Y HA -0.180 4.370 4.550 0.000 0.000 0.273 87 Y C 2.927 178.841 175.900 0.024 0.000 1.135 87 Y CA 1.752 59.862 58.100 0.017 0.000 1.106 87 Y CB -0.373 38.095 38.460 0.013 0.000 0.976 87 Y HN 0.746 nan 8.280 nan 0.000 0.483 88 R N 0.941 121.496 120.500 0.092 0.000 2.127 88 R HA -0.160 4.180 4.340 -0.000 0.000 0.238 88 R C 2.216 178.575 176.300 0.099 0.000 1.134 88 R CA 1.190 57.268 56.100 -0.036 0.000 0.975 88 R CB -0.957 29.325 30.300 -0.030 0.000 0.865 88 R HN 0.608 nan 8.270 nan 0.000 0.447 89 G N 1.312 110.184 108.800 0.120 0.000 2.587 89 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.217 89 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.217 89 G C 1.577 176.552 174.900 0.125 0.000 1.240 89 G CA 0.846 46.014 45.100 0.113 0.000 0.794 89 G HN 0.271 nan 8.290 nan 0.000 0.580 90 L N -0.221 121.079 121.223 0.130 0.000 1.990 90 L HA -0.156 4.184 4.340 -0.000 0.000 0.213 90 L C 3.185 180.119 176.870 0.106 0.000 1.072 90 L CA 1.405 56.314 54.840 0.115 0.000 0.755 90 L CB -0.397 41.736 42.059 0.123 0.000 0.889 90 L HN 0.090 nan 8.230 nan 0.000 0.432 91 R N -0.518 120.049 120.500 0.111 0.000 2.168 91 R HA -0.250 4.090 4.340 -0.000 0.000 0.242 91 R C 2.255 178.533 176.300 -0.036 0.000 1.123 91 R CA 1.971 58.076 56.100 0.008 0.000 0.928 91 R CB -1.291 28.941 30.300 -0.112 0.000 0.873 91 R HN 0.520 nan 8.270 nan 0.000 0.434 92 H N -0.183 118.892 119.070 0.009 0.000 2.423 92 H HA -0.053 4.503 4.556 -0.000 0.000 0.297 92 H C 2.228 177.565 175.328 0.014 0.000 1.075 92 H CA 1.310 57.362 56.048 0.006 0.000 1.342 92 H CB -0.048 29.715 29.762 0.001 0.000 1.395 92 H HN 0.204 nan 8.280 nan 0.000 0.530 93 R N 0.582 121.162 120.500 0.134 0.000 2.112 93 R HA -0.157 4.183 4.340 -0.000 0.000 0.242 93 R C 2.038 178.374 176.300 0.060 0.000 1.137 93 R CA 1.574 57.724 56.100 0.084 0.000 0.944 93 R CB 0.164 30.507 30.300 0.071 0.000 0.857 93 R HN 0.058 nan 8.270 nan 0.000 0.435 94 R N -1.066 119.462 120.500 0.047 0.000 2.246 94 R HA 0.124 4.464 4.340 -0.000 0.000 0.199 94 R C 0.398 176.714 176.300 0.025 0.000 0.984 94 R CA 0.891 57.010 56.100 0.032 0.000 1.015 94 R CB 0.315 30.631 30.300 0.025 0.000 0.930 94 R HN 0.542 nan 8.270 nan 0.000 0.475 95 G N 1.931 110.744 108.800 0.021 0.000 2.742 95 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.257 95 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.257 95 G C -0.293 174.589 174.900 -0.029 0.000 1.143 95 G CA 0.243 45.349 45.100 0.011 0.000 1.064 95 G HN 0.290 nan 8.290 nan 0.000 0.529 96 L N -1.740 119.432 121.223 -0.085 0.000 2.354 96 L HA 0.921 5.261 4.340 -0.000 0.000 0.264 96 L C -2.193 174.581 176.870 -0.161 0.000 1.008 96 L CA -2.920 51.868 54.840 -0.088 0.000 0.819 96 L CB 2.190 44.217 42.059 -0.054 0.000 1.339 96 L HN -0.044 nan 8.230 nan 0.000 0.420 97 P HA -0.082 nan 4.420 nan 0.000 0.235 97 P C 0.739 177.923 177.300 -0.193 0.000 1.080 97 P CA 0.191 63.209 63.100 -0.136 0.000 1.096 97 P CB 0.374 32.029 31.700 -0.075 0.000 1.085 98 V N 3.922 123.633 119.914 -0.337 0.000 3.573 98 V HA -0.019 4.101 4.120 -0.000 0.000 0.270 98 V C 2.158 178.126 176.094 -0.210 0.000 1.221 98 V CA 1.025 63.108 62.300 -0.361 0.000 1.163 98 V CB -0.929 30.476 31.823 -0.697 0.000 0.847 98 V HN 0.427 nan 8.190 nan 0.000 0.468 99 R N 0.131 120.550 120.500 -0.135 0.000 2.334 99 R HA 0.301 4.641 4.340 -0.000 0.000 0.216 99 R C 1.614 177.866 176.300 -0.081 0.000 0.905 99 R CA 0.801 56.858 56.100 -0.072 0.000 1.064 99 R CB 0.712 30.996 30.300 -0.027 0.000 1.046 99 R HN 0.570 nan 8.270 nan 0.000 0.508 100 G N 0.379 109.115 108.800 -0.106 0.000 2.792 100 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.201 100 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.201 100 G C 0.208 175.074 174.900 -0.057 0.000 1.322 100 G CA -0.011 45.039 45.100 -0.083 0.000 0.910 100 G HN 0.294 nan 8.290 nan 0.000 0.535 101 Q N -0.592 119.181 119.800 -0.045 0.000 1.218 101 Q HA -0.194 4.146 4.340 -0.000 0.000 0.466 101 Q C 1.671 177.657 176.000 -0.024 0.000 1.006 101 Q CA 2.216 58.000 55.803 -0.032 0.000 0.478 101 Q CB -0.132 28.586 28.738 -0.034 0.000 5.158 101 Q HN 0.675 nan 8.270 nan 0.000 0.559 102 R N -0.123 120.367 120.500 -0.018 0.000 2.075 102 R HA -0.107 4.233 4.340 -0.000 0.000 0.232 102 R C 1.432 177.725 176.300 -0.011 0.000 1.126 102 R CA 2.664 58.757 56.100 -0.011 0.000 0.963 102 R CB -0.642 29.653 30.300 -0.008 0.000 0.858 102 R HN 1.038 nan 8.270 nan 0.000 0.435 103 T N -3.835 110.709 114.554 -0.016 0.000 12.209 103 T HA -0.442 3.908 4.350 -0.000 0.000 0.417 103 T C 1.456 176.152 174.700 -0.007 0.000 1.458 103 T CA 2.009 64.101 62.100 -0.014 0.000 2.409 103 T CB -1.453 67.408 68.868 -0.010 0.000 2.842 103 T HN 0.529 nan 8.240 nan 0.000 0.841 104 R N 3.081 123.579 120.500 -0.004 0.000 2.151 104 R HA 0.047 4.387 4.340 -0.000 0.000 0.220 104 R C 0.933 177.232 176.300 -0.002 0.000 1.120 104 R CA 2.141 58.240 56.100 -0.001 0.000 0.882 104 R CB -0.702 29.598 30.300 0.000 0.000 0.806 104 R HN 0.857 nan 8.270 nan 0.000 0.440 105 T N -0.795 113.757 114.554 -0.003 0.000 2.863 105 T HA 0.376 4.726 4.350 -0.000 0.000 0.285 105 T C -0.967 173.731 174.700 -0.004 0.000 1.009 105 T CA -0.925 61.173 62.100 -0.003 0.000 0.989 105 T CB 1.520 70.387 68.868 -0.002 0.000 1.004 105 T HN 0.560 nan 8.240 nan 0.000 0.455 106 N N 0.542 119.239 118.700 -0.004 0.000 2.695 106 N HA -0.055 4.685 4.740 -0.000 0.000 0.281 106 N C -0.107 175.398 175.510 -0.007 0.000 1.648 106 N CA 0.861 53.908 53.050 -0.005 0.000 1.250 106 N CB -1.166 37.319 38.487 -0.004 0.000 0.876 106 N HN 1.599 nan 8.380 nan 0.000 0.473 107 A N 2.189 125.005 122.820 -0.008 0.000 2.204 107 A HA 0.086 4.406 4.320 -0.000 0.000 0.226 107 A C 1.039 178.619 177.584 -0.008 0.000 2.847 107 A CA -0.391 51.639 52.037 -0.011 0.000 1.847 107 A CB 0.087 19.076 19.000 -0.018 0.000 0.273 107 A HN 0.407 nan 8.150 nan 0.000 0.765 108 R N -0.073 120.424 120.500 -0.004 0.000 2.237 108 R HA -0.022 4.318 4.340 -0.000 0.000 0.219 108 R C 1.690 177.991 176.300 0.001 0.000 1.080 108 R CA 1.667 57.766 56.100 -0.002 0.000 0.995 108 R CB -1.212 29.087 30.300 -0.001 0.000 0.875 108 R HN 0.540 nan 8.270 nan 0.000 0.462 109 T N 1.375 115.930 114.554 0.002 0.000 2.643 109 T HA -0.187 4.163 4.350 -0.000 0.000 0.264 109 T C 1.868 176.574 174.700 0.010 0.000 1.045 109 T CA 2.023 64.127 62.100 0.007 0.000 1.155 109 T CB -0.135 68.737 68.868 0.008 0.000 0.863 109 T HN 0.199 nan 8.240 nan 0.000 0.420 110 R N 1.639 122.143 120.500 0.006 0.000 2.070 110 R HA 0.026 4.366 4.340 -0.000 0.000 0.233 110 R C 2.227 178.530 176.300 0.005 0.000 1.137 110 R CA 1.921 58.025 56.100 0.006 0.000 0.945 110 R CB -0.596 29.692 30.300 -0.019 0.000 0.845 110 R HN 0.299 nan 8.270 nan 0.000 0.430 111 K N -1.042 119.357 120.400 -0.002 0.000 2.026 111 K HA 0.016 4.336 4.320 -0.000 0.000 0.208 111 K C 0.576 177.180 176.600 0.006 0.000 1.048 111 K CA 1.577 57.864 56.287 -0.000 0.000 0.929 111 K CB -0.224 32.274 32.500 -0.004 0.000 0.713 111 K HN 0.475 nan 8.250 nan 0.000 0.439 112 G N -0.329 108.475 108.800 0.006 0.000 2.225 112 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.203 112 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.203 112 G C -2.803 172.100 174.900 0.005 0.000 1.335 112 G CA -0.457 44.648 45.100 0.007 0.000 1.183 112 G HN 0.188 nan 8.290 nan 0.000 0.488 113 P HA 0.487 nan 4.420 nan 0.000 0.286 113 P C -0.064 177.237 177.300 0.002 0.000 1.261 113 P CA -0.469 62.633 63.100 0.003 0.000 0.821 113 P CB 1.012 32.713 31.700 0.003 0.000 1.013 114 R N 1.394 121.895 120.500 0.001 0.000 2.705 114 R HA -0.004 4.336 4.340 -0.000 0.000 0.264 114 R C 0.742 177.043 176.300 0.001 0.000 0.988 114 R CA 0.781 56.881 56.100 0.001 0.000 1.103 114 R CB 0.051 30.351 30.300 0.001 0.000 0.950 114 R HN 0.518 nan 8.270 nan 0.000 0.427 115 K N 1.019 121.420 120.400 0.001 0.000 3.333 115 K HA 0.018 4.338 4.320 -0.000 0.000 0.173 115 K C -0.950 175.651 176.600 0.001 0.000 1.138 115 K CA -0.068 56.220 56.287 0.001 0.000 0.771 115 K CB 0.759 33.260 32.500 0.002 0.000 0.982 115 K HN 0.706 nan 8.250 nan 0.000 0.572 116 T N -0.351 114.203 114.554 0.001 0.000 2.775 116 T HA 0.119 4.469 4.350 -0.000 0.000 0.281 116 T C 1.128 175.829 174.700 0.001 0.000 0.908 116 T CA -0.537 61.563 62.100 0.001 0.000 1.123 116 T CB 0.562 69.430 68.868 0.000 0.000 0.879 116 T HN 0.109 nan 8.240 nan 0.000 0.547 117 V N 2.383 122.298 119.914 0.001 0.000 3.052 117 V HA 0.487 4.607 4.120 -0.000 0.000 0.254 117 V C 1.546 177.641 176.094 0.001 0.000 1.100 117 V CA 0.754 63.054 62.300 0.001 0.000 1.112 117 V CB -1.560 30.264 31.823 0.001 0.000 0.738 117 V HN 1.150 nan 8.190 nan 0.000 0.469 118 A N -0.809 122.011 122.820 0.001 0.000 4.391 118 A HA 0.806 5.126 4.320 -0.000 0.000 0.109 118 A C 0.065 177.649 177.584 0.001 0.000 1.284 118 A CA 0.211 52.249 52.037 0.001 0.000 2.301 118 A CB 0.316 19.317 19.000 0.001 0.000 2.837 118 A HN 1.249 nan 8.150 nan 0.000 1.237 119 G N -0.880 107.920 108.800 0.001 0.000 2.377 119 G HA2 0.498 4.458 3.960 -0.000 0.000 0.297 119 G HA3 0.498 4.458 3.960 -0.000 0.000 0.297 119 G C -0.690 174.210 174.900 0.001 0.000 1.547 119 G CA 0.422 45.522 45.100 0.000 0.000 0.833 119 G HN 0.701 nan 8.290 nan 0.000 0.583 120 K N -0.541 119.860 120.400 0.000 0.000 3.908 120 K HA 0.779 5.099 4.320 -0.000 0.000 0.232 120 K C -0.656 175.944 176.600 0.000 0.000 1.059 120 K CA -0.356 55.932 56.287 0.000 0.000 1.818 120 K CB 0.561 33.061 32.500 0.000 0.000 2.817 120 K HN 0.375 nan 8.250 nan 0.000 0.754 121 K N 0.943 121.343 120.400 0.000 0.000 2.335 121 K HA 0.153 4.473 4.320 -0.000 0.000 0.365 121 K C -2.273 174.328 176.600 0.000 0.000 1.490 121 K CA -0.042 56.245 56.287 0.000 0.000 1.129 121 K CB 0.156 32.657 32.500 0.000 0.000 1.406 121 K HN 0.561 nan 8.250 nan 0.000 0.487 122 K N 2.175 122.575 120.400 0.000 0.000 6.958 122 K HA 0.036 4.356 4.320 -0.000 0.000 0.740 122 K C -1.459 175.141 176.600 0.000 0.000 2.386 122 K CA 1.234 57.521 56.287 0.000 0.000 1.731 122 K CB -0.720 31.780 32.500 0.000 0.000 1.907 122 K HN 1.291 nan 8.250 nan 0.000 0.304 123 A N 3.913 126.734 122.820 0.000 0.000 1.338 123 A HA 0.164 4.484 4.320 -0.000 0.000 0.355 123 A C -2.632 174.952 177.584 0.000 0.000 0.351 123 A CA -0.751 51.286 52.037 0.000 0.000 0.387 123 A CB -0.263 18.738 19.000 0.000 0.000 1.868 123 A HN 0.429 nan 8.150 nan 0.000 0.382 124 P HA -0.088 nan 4.420 nan 0.000 0.128 124 P C 1.064 178.365 177.300 0.000 0.000 0.697 124 P CA 1.161 64.261 63.100 0.000 0.000 1.191 124 P CB -0.151 31.550 31.700 0.000 0.000 1.488 125 R N 1.455 121.955 120.500 0.000 0.000 2.339 125 R HA 0.051 4.391 4.340 -0.000 0.000 0.199 125 R C 0.834 177.135 176.300 0.000 0.000 1.018 125 R CA 0.792 56.892 56.100 0.000 0.000 1.036 125 R CB 0.222 30.523 30.300 0.000 0.000 0.899 125 R HN 0.201 nan 8.270 nan 0.000 0.473 126 K N 0.000 120.400 120.400 0.000 0.000 2.780 126 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 126 K CA 0.000 56.287 56.287 0.000 0.000 0.838 126 K CB 0.000 32.500 32.500 0.000 0.000 1.064 126 K HN 0.000 nan 8.250 nan 0.000 0.543