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 2wrn_1_M 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 0.000 177.606 177.584 0.037 0.000 1.274 2 A CA 0.000 52.056 52.037 0.032 0.000 0.836 2 A CB 0.000 19.020 19.000 0.034 0.000 0.831 3 R N 0.543 121.063 120.500 0.034 0.000 2.486 3 R HA 0.295 4.635 4.340 -0.000 0.000 0.303 3 R C 0.468 176.792 176.300 0.041 0.000 0.958 3 R CA 0.552 56.673 56.100 0.036 0.000 1.077 3 R CB 0.200 30.517 30.300 0.029 0.000 0.921 3 R HN 0.599 nan 8.270 nan 0.000 0.406 4 I N 1.528 122.128 120.570 0.050 0.000 6.079 4 I HA 0.093 4.263 4.170 -0.000 0.000 0.229 4 I C 1.813 177.964 176.117 0.057 0.000 0.875 4 I CA 0.207 61.542 61.300 0.057 0.000 1.748 4 I CB -0.631 37.411 38.000 0.070 0.000 1.402 4 I HN 0.625 nan 8.210 nan 0.000 0.461 5 A N 0.852 123.713 122.820 0.068 0.000 2.099 5 A HA 0.252 4.572 4.320 -0.000 0.000 0.206 5 A C 1.482 179.098 177.584 0.053 0.000 1.464 5 A CA 1.006 53.084 52.037 0.068 0.000 0.603 5 A CB -1.552 17.502 19.000 0.089 0.000 1.056 5 A HN 0.540 nan 8.150 nan 0.000 0.492 6 G N -1.933 106.901 108.800 0.056 0.000 2.583 6 G HA2 0.322 4.282 3.960 -0.000 0.000 0.275 6 G HA3 0.322 4.282 3.960 -0.000 0.000 0.275 6 G C 0.561 175.482 174.900 0.036 0.000 1.342 6 G CA 0.260 45.382 45.100 0.038 0.000 1.030 6 G HN 0.679 nan 8.290 nan 0.000 0.520 7 V N 0.298 120.228 119.914 0.026 0.000 3.494 7 V HA -0.020 4.100 4.120 -0.000 0.000 0.272 7 V C 0.994 177.108 176.094 0.033 0.000 1.233 7 V CA 0.941 63.255 62.300 0.025 0.000 1.205 7 V CB -1.926 29.906 31.823 0.016 0.000 0.958 7 V HN 0.472 nan 8.190 nan 0.000 0.495 8 E N 0.487 120.714 120.200 0.045 0.000 2.343 8 E HA 0.632 4.982 4.350 -0.000 0.000 0.269 8 E C -0.840 175.798 176.600 0.062 0.000 1.047 8 E CA -0.381 56.053 56.400 0.058 0.000 0.874 8 E CB 1.503 31.250 29.700 0.077 0.000 1.033 8 E HN 0.298 nan 8.360 nan 0.000 0.409 9 I N 1.899 122.510 120.570 0.069 0.000 2.918 9 I HA 0.222 4.392 4.170 -0.000 0.000 0.301 9 I C -2.003 174.170 176.117 0.094 0.000 1.312 9 I CA -1.395 59.947 61.300 0.070 0.000 1.007 9 I CB 1.456 39.487 38.000 0.052 0.000 1.281 9 I HN 0.449 nan 8.210 nan 0.000 0.440 10 P HA 0.508 nan 4.420 nan 0.000 0.236 10 P C -0.356 177.005 177.300 0.103 0.000 1.160 10 P CA 0.169 63.348 63.100 0.131 0.000 0.688 10 P CB 0.931 32.681 31.700 0.084 0.000 1.193 11 R N -3.068 117.476 120.500 0.074 0.000 4.011 11 R HA -0.021 4.319 4.340 -0.000 0.000 0.240 11 R C -0.787 175.540 176.300 0.046 0.000 0.887 11 R CA -0.350 55.784 56.100 0.056 0.000 0.782 11 R CB -1.366 28.970 30.300 0.059 0.000 1.409 11 R HN 0.169 nan 8.270 nan 0.000 0.498 12 N N 1.590 120.311 118.700 0.036 0.000 2.705 12 N HA -0.192 4.548 4.740 -0.000 0.000 0.278 12 N C -0.836 174.690 175.510 0.027 0.000 1.190 12 N CA 1.288 54.355 53.050 0.027 0.000 1.052 12 N CB -0.168 38.334 38.487 0.025 0.000 1.183 12 N HN 0.154 nan 8.380 nan 0.000 0.567 13 K N -0.066 120.347 120.400 0.021 0.000 2.533 13 K HA 0.351 4.671 4.320 -0.000 0.000 0.284 13 K C -0.579 176.018 176.600 -0.006 0.000 1.025 13 K CA -0.867 55.426 56.287 0.010 0.000 0.900 13 K CB 1.782 34.292 32.500 0.016 0.000 1.519 13 K HN 0.054 nan 8.250 nan 0.000 0.432 14 R N 0.667 121.156 120.500 -0.018 0.000 2.734 14 R HA -0.020 4.320 4.340 -0.000 0.000 0.266 14 R C 1.498 177.776 176.300 -0.036 0.000 1.044 14 R CA 0.068 56.154 56.100 -0.024 0.000 1.128 14 R CB 0.235 30.519 30.300 -0.027 0.000 1.010 14 R HN 0.498 nan 8.270 nan 0.000 0.461 15 V N -0.027 119.873 119.914 -0.023 0.000 2.237 15 V HA -0.258 3.862 4.120 -0.000 0.000 0.245 15 V C 1.822 177.894 176.094 -0.038 0.000 1.046 15 V CA 1.992 64.280 62.300 -0.020 0.000 1.007 15 V CB -0.697 31.127 31.823 0.001 0.000 0.638 15 V HN 0.907 nan 8.190 nan 0.000 0.445 16 D N 1.016 121.396 120.400 -0.033 0.000 2.239 16 D HA -0.193 4.446 4.640 -0.000 0.000 0.202 16 D C 1.976 178.220 176.300 -0.095 0.000 0.993 16 D CA 1.996 55.971 54.000 -0.043 0.000 0.874 16 D CB -0.871 39.909 40.800 -0.034 0.000 0.922 16 D HN 0.481 nan 8.370 nan 0.000 0.464 17 V N 1.751 121.592 119.914 -0.121 0.000 2.249 17 V HA -0.107 4.013 4.120 -0.000 0.000 0.239 17 V C 2.969 178.870 176.094 -0.322 0.000 1.038 17 V CA 1.614 63.779 62.300 -0.227 0.000 1.005 17 V CB -1.220 30.494 31.823 -0.180 0.000 0.646 17 V HN 0.378 nan 8.190 nan 0.000 0.455 18 A N 0.729 123.430 122.820 -0.200 0.000 1.893 18 A HA -0.292 4.028 4.320 -0.000 0.000 0.222 18 A C 2.159 179.671 177.584 -0.121 0.000 1.309 18 A CA 2.582 54.539 52.037 -0.134 0.000 0.681 18 A CB -1.082 17.898 19.000 -0.034 0.000 0.842 18 A HN 0.410 nan 8.150 nan 0.000 0.468 19 L N -0.435 120.746 121.223 -0.069 0.000 2.064 19 L HA -0.244 4.096 4.340 -0.000 0.000 0.216 19 L C 2.734 179.572 176.870 -0.053 0.000 1.077 19 L CA 2.715 57.541 54.840 -0.024 0.000 0.766 19 L CB -2.387 39.675 42.059 0.005 0.000 0.890 19 L HN 0.536 nan 8.230 nan 0.000 0.435 20 T N -1.063 113.404 114.554 -0.145 0.000 2.620 20 T HA -0.287 4.063 4.350 -0.000 0.000 0.267 20 T C 1.394 176.099 174.700 0.009 0.000 1.044 20 T CA 1.383 63.399 62.100 -0.141 0.000 1.161 20 T CB -0.646 68.056 68.868 -0.277 0.000 0.862 20 T HN 0.352 nan 8.240 nan 0.000 0.438 21 Y N 1.057 121.352 120.300 -0.007 0.000 2.769 21 Y HA 0.208 4.758 4.550 -0.000 0.000 0.368 21 Y C -0.263 175.648 175.900 0.017 0.000 1.130 21 Y CA -0.903 57.199 58.100 0.003 0.000 1.435 21 Y CB -0.815 37.652 38.460 0.011 0.000 1.474 21 Y HN 0.155 nan 8.280 nan 0.000 0.464 22 I N -1.338 119.322 120.570 0.151 0.000 2.619 22 I HA 0.093 4.263 4.170 -0.000 0.000 0.292 22 I C -0.603 175.566 176.117 0.088 0.000 1.100 22 I CA -1.398 59.975 61.300 0.121 0.000 1.043 22 I CB 1.028 39.086 38.000 0.096 0.000 1.239 22 I HN -0.086 nan 8.210 nan 0.000 0.420 23 Y N 5.673 125.990 120.300 0.029 0.000 2.697 23 Y HA 0.430 4.980 4.550 -0.000 0.000 0.349 23 Y C 1.138 177.031 175.900 -0.012 0.000 1.120 23 Y CA 1.538 59.643 58.100 0.007 0.000 1.468 23 Y CB -0.061 38.403 38.460 0.006 0.000 1.182 23 Y HN 0.799 nan 8.280 nan 0.000 0.525 24 G N 4.593 113.286 108.800 -0.178 0.000 2.796 24 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.198 24 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.198 24 G C -0.054 174.713 174.900 -0.221 0.000 1.062 24 G CA -0.186 44.835 45.100 -0.131 0.000 0.752 24 G HN 0.514 nan 8.290 nan 0.000 0.487 25 I N 3.229 123.710 120.570 -0.149 0.000 2.308 25 I HA 0.499 4.669 4.170 -0.000 0.000 0.293 25 I C 1.190 177.215 176.117 -0.155 0.000 1.078 25 I CA 0.148 61.350 61.300 -0.163 0.000 1.292 25 I CB 0.874 38.843 38.000 -0.050 0.000 1.423 25 I HN 0.273 nan 8.210 nan 0.000 0.493 26 G N 4.304 112.985 108.800 -0.198 0.000 2.531 26 G HA2 0.233 4.193 3.960 -0.000 0.000 0.313 26 G HA3 0.233 4.193 3.960 -0.000 0.000 0.313 26 G C 0.445 175.270 174.900 -0.124 0.000 1.238 26 G CA -0.478 44.529 45.100 -0.155 0.000 0.994 26 G HN 0.484 nan 8.290 nan 0.000 0.493 27 K N -0.487 119.855 120.400 -0.096 0.000 2.574 27 K HA 0.186 4.506 4.320 -0.000 0.000 0.193 27 K C 1.847 178.408 176.600 -0.065 0.000 1.035 27 K CA 1.093 57.335 56.287 -0.075 0.000 0.982 27 K CB -0.228 32.235 32.500 -0.062 0.000 0.795 27 K HN 0.421 nan 8.250 nan 0.000 0.491 28 A N 0.234 123.000 122.820 -0.089 0.000 1.922 28 A HA 0.040 4.360 4.320 -0.000 0.000 0.216 28 A C 1.748 179.291 177.584 -0.067 0.000 1.370 28 A CA 0.470 52.461 52.037 -0.076 0.000 0.627 28 A CB -0.283 18.657 19.000 -0.100 0.000 1.060 28 A HN 0.257 nan 8.150 nan 0.000 0.487 29 R N 0.211 120.610 120.500 -0.169 0.000 2.303 29 R HA -0.045 4.295 4.340 -0.000 0.000 0.225 29 R C 1.952 178.284 176.300 0.052 0.000 1.114 29 R CA 0.769 56.758 56.100 -0.186 0.000 1.007 29 R CB -0.405 29.415 30.300 -0.800 0.000 0.861 29 R HN 0.542 nan 8.270 nan 0.000 0.471 30 A N 1.597 124.418 122.820 0.001 0.000 1.865 30 A HA -0.069 4.251 4.320 -0.000 0.000 0.216 30 A C 1.587 179.208 177.584 0.062 0.000 1.315 30 A CA 0.682 52.745 52.037 0.044 0.000 0.605 30 A CB -0.253 18.736 19.000 -0.018 0.000 0.984 30 A HN 0.097 nan 8.150 nan 0.000 0.470 31 K N 0.006 120.420 120.400 0.023 0.000 2.588 31 K HA -0.185 4.135 4.320 -0.000 0.000 0.196 31 K C 1.699 178.329 176.600 0.051 0.000 1.044 31 K CA 1.355 57.657 56.287 0.025 0.000 0.934 31 K CB 0.012 32.515 32.500 0.005 0.000 0.773 31 K HN 0.704 nan 8.250 nan 0.000 0.489 32 E N 0.151 120.405 120.200 0.090 0.000 2.175 32 E HA 0.018 4.368 4.350 -0.000 0.000 0.195 32 E C 1.742 178.455 176.600 0.188 0.000 0.934 32 E CA 0.362 56.842 56.400 0.133 0.000 0.870 32 E CB 0.059 29.861 29.700 0.170 0.000 0.838 32 E HN 0.190 nan 8.360 nan 0.000 0.474 33 A N 1.749 124.745 122.820 0.295 0.000 2.194 33 A HA -0.134 4.186 4.320 -0.000 0.000 0.220 33 A C 2.094 179.761 177.584 0.139 0.000 1.162 33 A CA 0.739 52.987 52.037 0.351 0.000 0.674 33 A CB -0.610 18.673 19.000 0.470 0.000 0.789 33 A HN 0.314 nan 8.150 nan 0.000 0.470 34 L N -0.326 120.953 121.223 0.094 0.000 1.973 34 L HA -0.246 4.094 4.340 -0.000 0.000 0.208 34 L C 2.900 179.770 176.870 -0.001 0.000 1.073 34 L CA 2.006 56.869 54.840 0.039 0.000 0.746 34 L CB -0.659 41.418 42.059 0.031 0.000 0.891 34 L HN 0.752 nan 8.230 nan 0.000 0.433 35 E N -0.092 120.109 120.200 0.000 0.000 2.033 35 E HA -0.285 4.065 4.350 -0.000 0.000 0.199 35 E C 2.035 178.585 176.600 -0.083 0.000 1.011 35 E CA 1.132 57.516 56.400 -0.028 0.000 0.815 35 E CB -0.296 29.398 29.700 -0.010 0.000 0.755 35 E HN 0.272 nan 8.360 nan 0.000 0.451 36 K N 0.533 120.850 120.400 -0.139 0.000 1.971 36 K HA -0.147 4.173 4.320 -0.000 0.000 0.221 36 K C 2.546 178.970 176.600 -0.294 0.000 1.050 36 K CA 2.224 58.317 56.287 -0.324 0.000 0.967 36 K CB -1.277 30.797 32.500 -0.709 0.000 0.733 36 K HN 0.516 nan 8.250 nan 0.000 0.445 37 T N -0.919 113.483 114.554 -0.254 0.000 3.320 37 T HA 0.070 4.420 4.350 -0.000 0.000 0.258 37 T C 1.064 175.717 174.700 -0.078 0.000 1.176 37 T CA 0.672 62.687 62.100 -0.142 0.000 1.037 37 T CB -0.881 67.960 68.868 -0.046 0.000 0.958 37 T HN 0.431 nan 8.240 nan 0.000 0.545 38 G N 1.463 110.215 108.800 -0.080 0.000 2.424 38 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.290 38 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.290 38 G C -0.028 174.855 174.900 -0.028 0.000 0.912 38 G CA 0.618 45.689 45.100 -0.048 0.000 1.142 38 G HN 0.741 nan 8.290 nan 0.000 0.501 39 I N -1.029 119.531 120.570 -0.016 0.000 2.863 39 I HA 0.316 4.486 4.170 -0.000 0.000 0.311 39 I C 0.348 176.464 176.117 -0.001 0.000 1.026 39 I CA -1.353 59.944 61.300 -0.005 0.000 1.077 39 I CB 1.727 39.729 38.000 0.004 0.000 1.262 39 I HN 0.127 nan 8.210 nan 0.000 0.461 40 N N 3.271 121.971 118.700 0.000 0.000 2.529 40 N HA 0.251 4.991 4.740 -0.000 0.000 0.278 40 N C -2.132 173.379 175.510 0.002 0.000 1.146 40 N CA -1.377 51.673 53.050 0.000 0.000 0.980 40 N CB 1.419 39.906 38.487 -0.001 0.000 1.124 40 N HN 0.179 nan 8.380 nan 0.000 0.458 41 P HA -0.035 nan 4.420 nan 0.000 0.210 41 P C 0.709 178.006 177.300 -0.005 0.000 1.192 41 P CA 1.586 64.685 63.100 -0.002 0.000 0.913 41 P CB -0.119 31.579 31.700 -0.003 0.000 0.774 42 A N -0.250 122.567 122.820 -0.005 0.000 1.870 42 A HA -0.196 4.124 4.320 -0.000 0.000 0.219 42 A C 1.111 178.693 177.584 -0.004 0.000 1.224 42 A CA 2.596 54.630 52.037 -0.005 0.000 0.650 42 A CB -2.477 16.520 19.000 -0.003 0.000 0.836 42 A HN 0.420 nan 8.150 nan 0.000 0.454 43 T N 0.199 114.752 114.554 -0.001 0.000 2.830 43 T HA 0.103 4.453 4.350 -0.000 0.000 0.282 43 T C 0.205 174.906 174.700 0.001 0.000 1.024 43 T CA -0.249 61.851 62.100 0.001 0.000 1.144 43 T CB -0.047 68.822 68.868 0.002 0.000 1.035 43 T HN 0.373 nan 8.240 nan 0.000 0.507 44 R N 2.841 123.343 120.500 0.003 0.000 2.543 44 R HA 0.161 4.501 4.340 -0.000 0.000 0.277 44 R C 1.719 178.023 176.300 0.008 0.000 1.074 44 R CA -0.653 55.450 56.100 0.005 0.000 1.076 44 R CB 0.189 30.494 30.300 0.008 0.000 0.993 44 R HN 0.619 nan 8.270 nan 0.000 0.459 45 V N 2.954 122.874 119.914 0.010 0.000 2.511 45 V HA -0.327 3.793 4.120 -0.000 0.000 0.257 45 V C 2.470 178.574 176.094 0.016 0.000 1.088 45 V CA 2.201 64.510 62.300 0.015 0.000 1.098 45 V CB -0.592 31.244 31.823 0.020 0.000 0.674 45 V HN 0.730 nan 8.190 nan 0.000 0.470 46 K N 0.679 121.088 120.400 0.015 0.000 2.057 46 K HA -0.169 4.151 4.320 -0.000 0.000 0.206 46 K C 0.456 177.063 176.600 0.012 0.000 1.050 46 K CA 1.774 58.069 56.287 0.014 0.000 0.935 46 K CB -0.141 32.367 32.500 0.013 0.000 0.715 46 K HN 0.583 nan 8.250 nan 0.000 0.439 47 D N 1.539 121.945 120.400 0.010 0.000 3.057 47 D HA 0.168 4.808 4.640 -0.000 0.000 0.246 47 D C -0.918 175.387 176.300 0.008 0.000 1.238 47 D CA 0.147 54.152 54.000 0.008 0.000 0.949 47 D CB 0.149 40.953 40.800 0.006 0.000 1.086 47 D HN 0.097 nan 8.370 nan 0.000 0.487 48 L N 0.150 121.379 121.223 0.010 0.000 2.356 48 L HA 0.409 4.749 4.340 -0.000 0.000 0.277 48 L C 0.285 177.161 176.870 0.010 0.000 0.996 48 L CA -1.043 53.803 54.840 0.011 0.000 0.822 48 L CB 1.820 43.888 42.059 0.015 0.000 1.256 48 L HN -0.081 nan 8.230 nan 0.000 0.413 49 T N 2.038 116.597 114.554 0.008 0.000 2.871 49 T HA -0.025 4.325 4.350 -0.000 0.000 0.296 49 T C 1.288 175.993 174.700 0.009 0.000 0.998 49 T CA -0.214 61.890 62.100 0.007 0.000 1.162 49 T CB 0.561 69.431 68.868 0.005 0.000 0.947 49 T HN 0.560 nan 8.240 nan 0.000 0.536 50 E N 2.345 122.550 120.200 0.009 0.000 2.253 50 E HA -0.263 4.087 4.350 -0.000 0.000 0.202 50 E C 2.199 178.806 176.600 0.010 0.000 1.014 50 E CA 1.465 57.872 56.400 0.010 0.000 0.823 50 E CB -0.365 29.340 29.700 0.008 0.000 0.736 50 E HN 0.783 nan 8.360 nan 0.000 0.478 51 A N 1.778 124.602 122.820 0.008 0.000 1.835 51 A HA -0.147 4.173 4.320 -0.000 0.000 0.213 51 A C 2.050 179.640 177.584 0.009 0.000 1.210 51 A CA 1.015 53.056 52.037 0.007 0.000 0.605 51 A CB -0.456 18.545 19.000 0.003 0.000 0.860 51 A HN 0.167 nan 8.150 nan 0.000 0.447 52 E N 0.071 120.276 120.200 0.008 0.000 2.219 52 E HA -0.148 4.202 4.350 -0.000 0.000 0.198 52 E C 1.915 178.527 176.600 0.020 0.000 0.998 52 E CA 1.176 57.582 56.400 0.011 0.000 0.818 52 E CB -0.435 29.270 29.700 0.008 0.000 0.741 52 E HN 0.403 nan 8.360 nan 0.000 0.477 53 V N 0.987 120.913 119.914 0.020 0.000 2.214 53 V HA -0.283 3.837 4.120 -0.000 0.000 0.245 53 V C 2.380 178.492 176.094 0.030 0.000 1.047 53 V CA 1.783 64.099 62.300 0.026 0.000 0.998 53 V CB -0.639 31.197 31.823 0.022 0.000 0.633 53 V HN 0.123 nan 8.190 nan 0.000 0.446 54 V N 0.238 120.167 119.914 0.025 0.000 2.233 54 V HA -0.323 3.797 4.120 -0.000 0.000 0.247 54 V C 2.549 178.661 176.094 0.029 0.000 1.050 54 V CA 2.511 64.826 62.300 0.025 0.000 1.010 54 V CB -0.991 30.843 31.823 0.018 0.000 0.637 54 V HN 0.547 nan 8.190 nan 0.000 0.444 55 R N -0.179 120.334 120.500 0.022 0.000 2.208 55 R HA -0.261 4.079 4.340 -0.000 0.000 0.262 55 R C 2.293 178.615 176.300 0.036 0.000 1.166 55 R CA 2.281 58.392 56.100 0.018 0.000 0.987 55 R CB -0.400 29.904 30.300 0.007 0.000 0.887 55 R HN 0.513 nan 8.270 nan 0.000 0.459 56 L N 0.824 122.076 121.223 0.049 0.000 1.988 56 L HA -0.166 4.174 4.340 -0.000 0.000 0.207 56 L C 2.359 179.293 176.870 0.107 0.000 1.071 56 L CA 2.013 56.903 54.840 0.084 0.000 0.744 56 L CB -1.038 41.066 42.059 0.076 0.000 0.893 56 L HN 0.297 nan 8.230 nan 0.000 0.433 57 R N -0.087 120.456 120.500 0.073 0.000 2.117 57 R HA -0.188 4.152 4.340 -0.000 0.000 0.243 57 R C 1.945 178.272 176.300 0.044 0.000 1.143 57 R CA 1.512 57.646 56.100 0.056 0.000 0.968 57 R CB -0.051 30.274 30.300 0.041 0.000 0.863 57 R HN 0.486 nan 8.270 nan 0.000 0.444 58 E N -0.690 119.540 120.200 0.050 0.000 2.339 58 E HA -0.242 4.108 4.350 -0.000 0.000 0.201 58 E C 0.944 177.588 176.600 0.075 0.000 1.015 58 E CA 1.178 57.603 56.400 0.043 0.000 0.841 58 E CB -0.110 29.610 29.700 0.033 0.000 0.754 58 E HN 0.441 nan 8.360 nan 0.000 0.508 59 Y N 0.204 120.450 120.300 -0.089 0.000 2.610 59 Y HA -0.017 4.533 4.550 -0.000 0.000 0.234 59 Y C 2.301 178.077 175.900 -0.206 0.000 1.050 59 Y CA 0.245 58.242 58.100 -0.172 0.000 1.381 59 Y CB -0.644 37.717 38.460 -0.166 0.000 1.187 59 Y HN -0.273 nan 8.280 nan 0.000 0.495 60 V N 1.196 120.990 119.914 -0.200 0.000 2.257 60 V HA -0.401 3.719 4.120 -0.000 0.000 0.257 60 V C 2.205 178.239 176.094 -0.101 0.000 1.077 60 V CA 2.690 64.910 62.300 -0.134 0.000 1.063 60 V CB -0.730 31.168 31.823 0.125 0.000 0.664 60 V HN 0.486 nan 8.190 nan 0.000 0.450 61 E N -0.038 120.133 120.200 -0.048 0.000 2.076 61 E HA -0.109 4.241 4.350 -0.000 0.000 0.190 61 E C 1.729 178.292 176.600 -0.062 0.000 0.979 61 E CA 1.278 57.666 56.400 -0.020 0.000 0.807 61 E CB -0.139 29.565 29.700 0.006 0.000 0.761 61 E HN 0.718 nan 8.360 nan 0.000 0.454 62 N N -0.732 117.909 118.700 -0.099 0.000 2.398 62 N HA 0.058 4.798 4.740 -0.000 0.000 0.188 62 N C -0.364 175.035 175.510 -0.186 0.000 1.122 62 N CA 0.454 53.446 53.050 -0.097 0.000 0.866 62 N CB 0.687 39.142 38.487 -0.052 0.000 0.970 62 N HN 0.029 nan 8.380 nan 0.000 0.462 63 T N -0.793 113.535 114.554 -0.377 0.000 2.850 63 T HA 0.213 4.563 4.350 -0.000 0.000 0.269 63 T C -0.551 173.932 174.700 -0.362 0.000 1.075 63 T CA -0.847 60.883 62.100 -0.617 0.000 0.987 63 T CB -0.122 67.788 68.868 -1.597 0.000 1.889 63 T HN 0.249 nan 8.240 nan 0.000 0.584 64 W N 3.463 124.647 121.300 -0.193 0.000 2.601 64 W HA 0.120 4.780 4.660 -0.000 0.000 0.333 64 W C 0.317 176.789 176.519 -0.079 0.000 1.080 64 W CA -1.465 55.812 57.345 -0.113 0.000 1.212 64 W CB -0.865 28.528 29.460 -0.112 0.000 1.127 64 W HN 0.637 nan 8.180 nan 0.000 0.558 65 K N 2.140 122.662 120.400 0.204 0.000 2.286 65 K HA 0.558 4.878 4.320 -0.000 0.000 0.256 65 K C -0.478 176.208 176.600 0.143 0.000 0.999 65 K CA -0.462 55.905 56.287 0.134 0.000 0.908 65 K CB 0.352 32.902 32.500 0.083 0.000 0.981 65 K HN 0.561 nan 8.250 nan 0.000 0.500 66 L N -0.844 120.449 121.223 0.116 0.000 2.309 66 L HA 0.243 4.583 4.340 -0.000 0.000 0.240 66 L C -0.965 175.979 176.870 0.122 0.000 1.136 66 L CA -1.170 53.749 54.840 0.131 0.000 0.985 66 L CB 0.209 42.350 42.059 0.136 0.000 1.572 66 L HN 0.914 nan 8.230 nan 0.000 0.426 67 E N 0.578 120.882 120.200 0.174 0.000 3.014 67 E HA 0.201 4.551 4.350 -0.000 0.000 0.293 67 E C 0.883 177.450 176.600 -0.054 0.000 0.949 67 E CA 1.156 57.566 56.400 0.016 0.000 0.993 67 E CB -0.400 29.313 29.700 0.021 0.000 1.019 67 E HN 1.011 nan 8.360 nan 0.000 0.480 68 G N 3.528 112.239 108.800 -0.148 0.000 4.026 68 G HA2 -0.498 3.462 3.960 -0.000 0.000 0.309 68 G HA3 -0.498 3.462 3.960 -0.000 0.000 0.309 68 G C 0.803 175.671 174.900 -0.053 0.000 1.411 68 G CA 0.446 45.489 45.100 -0.095 0.000 1.037 68 G HN 0.842 nan 8.290 nan 0.000 0.687 69 E N 1.445 121.634 120.200 -0.019 0.000 2.401 69 E HA 0.355 4.705 4.350 -0.000 0.000 0.203 69 E C 1.489 178.097 176.600 0.013 0.000 1.229 69 E CA 1.242 57.641 56.400 -0.002 0.000 1.000 69 E CB -0.349 29.356 29.700 0.009 0.000 1.052 69 E HN 0.642 nan 8.360 nan 0.000 0.497 70 L N -1.652 119.575 121.223 0.007 0.000 2.208 70 L HA 0.180 4.520 4.340 -0.000 0.000 0.133 70 L C 1.786 178.668 176.870 0.019 0.000 1.385 70 L CA 0.242 55.106 54.840 0.041 0.000 1.030 70 L CB -0.348 41.770 42.059 0.098 0.000 2.075 70 L HN 0.068 nan 8.230 nan 0.000 0.482 71 R N 1.901 122.372 120.500 -0.048 0.000 2.153 71 R HA -0.141 4.199 4.340 -0.000 0.000 0.252 71 R C 1.662 177.881 176.300 -0.135 0.000 1.158 71 R CA 2.636 58.601 56.100 -0.226 0.000 0.975 71 R CB -1.085 28.748 30.300 -0.779 0.000 0.871 71 R HN 0.516 nan 8.270 nan 0.000 0.450 72 A N 0.512 123.267 122.820 -0.108 0.000 1.898 72 A HA -0.066 4.254 4.320 -0.000 0.000 0.214 72 A C 2.177 179.736 177.584 -0.042 0.000 1.183 72 A CA 1.093 53.086 52.037 -0.074 0.000 0.622 72 A CB -0.668 18.292 19.000 -0.067 0.000 0.824 72 A HN 0.621 nan 8.150 nan 0.000 0.444 73 E N 0.469 120.655 120.200 -0.024 0.000 2.086 73 E HA -0.207 4.143 4.350 -0.000 0.000 0.200 73 E C 1.871 178.463 176.600 -0.013 0.000 1.012 73 E CA 2.020 58.413 56.400 -0.012 0.000 0.812 73 E CB -0.354 29.349 29.700 0.004 0.000 0.743 73 E HN 0.280 nan 8.360 nan 0.000 0.453 74 V N 1.791 121.703 119.914 -0.004 0.000 2.232 74 V HA -0.419 3.701 4.120 -0.000 0.000 0.251 74 V C 2.614 178.690 176.094 -0.030 0.000 1.048 74 V CA 2.674 64.972 62.300 -0.003 0.000 1.029 74 V CB -1.388 30.447 31.823 0.019 0.000 0.658 74 V HN 0.587 nan 8.190 nan 0.000 0.464 75 A N -0.179 122.618 122.820 -0.039 0.000 1.969 75 A HA -0.371 3.949 4.320 -0.000 0.000 0.223 75 A C 2.404 179.946 177.584 -0.070 0.000 1.218 75 A CA 3.595 55.595 52.037 -0.062 0.000 0.667 75 A CB -1.245 17.723 19.000 -0.054 0.000 0.826 75 A HN 0.937 nan 8.150 nan 0.000 0.472 76 A N 0.455 123.245 122.820 -0.050 0.000 1.869 76 A HA -0.327 3.993 4.320 -0.000 0.000 0.218 76 A C 1.876 179.427 177.584 -0.055 0.000 1.203 76 A CA 2.123 54.133 52.037 -0.045 0.000 0.638 76 A CB -0.933 18.048 19.000 -0.030 0.000 0.831 76 A HN 0.722 nan 8.150 nan 0.000 0.450 77 N N 0.376 119.045 118.700 -0.051 0.000 2.137 77 N HA -0.153 4.587 4.740 -0.000 0.000 0.190 77 N C 1.628 177.080 175.510 -0.098 0.000 1.017 77 N CA 1.824 54.842 53.050 -0.054 0.000 0.859 77 N CB -0.577 37.887 38.487 -0.037 0.000 1.002 77 N HN 0.643 nan 8.380 nan 0.000 0.428 78 I N 0.861 121.344 120.570 -0.146 0.000 2.830 78 I HA -0.123 4.047 4.170 -0.000 0.000 0.263 78 I C 1.628 177.617 176.117 -0.213 0.000 1.230 78 I CA 0.943 62.074 61.300 -0.283 0.000 1.480 78 I CB -0.127 37.674 38.000 -0.332 0.000 1.095 78 I HN 0.053 nan 8.210 nan 0.000 0.455 79 K N 0.440 120.766 120.400 -0.123 0.000 2.367 79 K HA 0.065 4.385 4.320 -0.000 0.000 0.194 79 K C 2.021 178.584 176.600 -0.061 0.000 1.027 79 K CA -0.060 56.177 56.287 -0.083 0.000 1.075 79 K CB 0.263 32.726 32.500 -0.061 0.000 0.845 79 K HN 0.185 nan 8.250 nan 0.000 0.529 80 R N 1.142 121.604 120.500 -0.063 0.000 2.119 80 R HA 0.060 4.400 4.340 -0.000 0.000 0.222 80 R C 1.277 177.554 176.300 -0.038 0.000 1.088 80 R CA 0.627 56.703 56.100 -0.040 0.000 0.984 80 R CB 0.189 30.470 30.300 -0.032 0.000 0.884 80 R HN 0.069 nan 8.270 nan 0.000 0.447 81 L N 2.183 123.368 121.223 -0.063 0.000 2.682 81 L HA 0.088 4.428 4.340 -0.000 0.000 0.240 81 L C 1.499 178.344 176.870 -0.043 0.000 1.178 81 L CA 0.277 55.087 54.840 -0.050 0.000 0.970 81 L CB -0.180 41.829 42.059 -0.082 0.000 1.179 81 L HN 0.406 nan 8.230 nan 0.000 0.435 82 M N -1.207 118.369 119.600 -0.041 0.000 2.404 82 M HA 0.132 4.612 4.480 -0.000 0.000 0.271 82 M C 0.539 176.830 176.300 -0.014 0.000 1.128 82 M CA -0.374 54.909 55.300 -0.028 0.000 0.982 82 M CB 0.038 32.617 32.600 -0.035 0.000 1.445 82 M HN 0.028 nan 8.290 nan 0.000 0.495 83 D N 1.985 122.379 120.400 -0.010 0.000 2.025 83 D HA -0.077 4.563 4.640 -0.000 0.000 0.270 83 D C 1.527 177.829 176.300 0.005 0.000 1.135 83 D CA 0.068 54.067 54.000 -0.002 0.000 0.978 83 D CB -0.136 40.665 40.800 0.001 0.000 1.178 83 D HN 0.175 nan 8.370 nan 0.000 0.487 84 I N -0.763 119.813 120.570 0.010 0.000 2.194 84 I HA -0.026 4.144 4.170 -0.000 0.000 0.246 84 I C 1.805 177.933 176.117 0.020 0.000 1.093 84 I CA 2.081 63.389 61.300 0.014 0.000 1.355 84 I CB -1.710 36.300 38.000 0.018 0.000 1.046 84 I HN 0.808 nan 8.210 nan 0.000 0.413 85 G N 0.409 109.224 108.800 0.025 0.000 2.542 85 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.223 85 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.223 85 G C 0.268 175.199 174.900 0.051 0.000 1.041 85 G CA -0.285 44.835 45.100 0.033 0.000 0.928 85 G HN 0.445 nan 8.290 nan 0.000 0.558 86 C N -0.535 118.796 119.300 0.051 0.000 2.275 86 C HA 0.145 4.605 4.460 -0.000 0.000 0.391 86 C C 1.804 176.852 174.990 0.097 0.000 1.503 86 C CA 0.265 59.329 59.018 0.078 0.000 1.502 86 C CB -1.138 26.639 27.740 0.063 0.000 2.529 86 C HN 0.788 nan 8.230 nan 0.000 0.588 87 Y N 2.473 122.789 120.300 0.026 0.000 2.139 87 Y HA -0.232 4.318 4.550 -0.000 0.000 0.282 87 Y C 2.605 178.526 175.900 0.034 0.000 1.179 87 Y CA 2.427 60.540 58.100 0.022 0.000 1.161 87 Y CB -0.439 38.028 38.460 0.012 0.000 0.970 87 Y HN 0.787 nan 8.280 nan 0.000 0.511 88 R N -0.054 120.421 120.500 -0.041 0.000 2.328 88 R HA -0.054 4.285 4.340 -0.000 0.000 0.207 88 R C 2.111 178.419 176.300 0.014 0.000 1.056 88 R CA 0.795 56.840 56.100 -0.093 0.000 1.016 88 R CB -0.498 29.838 30.300 0.059 0.000 0.872 88 R HN 0.591 nan 8.270 nan 0.000 0.471 89 G N 0.502 109.307 108.800 0.008 0.000 2.524 89 G HA2 0.046 4.006 3.960 -0.000 0.000 0.210 89 G HA3 0.046 4.006 3.960 -0.000 0.000 0.210 89 G C 0.722 175.656 174.900 0.057 0.000 1.187 89 G CA -0.259 44.880 45.100 0.065 0.000 0.825 89 G HN 0.071 nan 8.290 nan 0.000 0.558 90 L N -1.312 119.893 121.223 -0.030 0.000 2.294 90 L HA 0.118 4.458 4.340 -0.000 0.000 0.203 90 L C 1.991 178.791 176.870 -0.116 0.000 1.150 90 L CA -0.120 54.693 54.840 -0.045 0.000 0.847 90 L CB -0.115 41.920 42.059 -0.039 0.000 1.231 90 L HN 0.250 nan 8.230 nan 0.000 0.568 91 R N -0.961 119.466 120.500 -0.122 0.000 1.242 91 R HA -0.305 4.035 4.340 -0.000 0.000 0.031 91 R C 1.765 177.989 176.300 -0.127 0.000 0.958 91 R CA 2.373 58.366 56.100 -0.179 0.000 1.982 91 R CB -1.815 28.265 30.300 -0.367 0.000 0.179 91 R HN 0.784 nan 8.270 nan 0.000 0.729 92 H N 0.480 119.486 119.070 -0.105 0.000 2.353 92 H HA -0.059 4.497 4.556 -0.000 0.000 0.298 92 H C 2.224 177.521 175.328 -0.052 0.000 1.103 92 H CA 2.304 58.311 56.048 -0.068 0.000 1.293 92 H CB -0.014 29.710 29.762 -0.063 0.000 1.372 92 H HN 0.156 nan 8.280 nan 0.000 0.501 93 R N 0.517 121.064 120.500 0.078 0.000 2.096 93 R HA -0.073 4.267 4.340 -0.000 0.000 0.229 93 R C 2.051 178.357 176.300 0.011 0.000 1.134 93 R CA 1.394 57.513 56.100 0.032 0.000 0.917 93 R CB -0.316 29.994 30.300 0.017 0.000 0.832 93 R HN 0.100 nan 8.270 nan 0.000 0.430 94 R N -0.534 119.963 120.500 -0.005 0.000 2.339 94 R HA 0.150 4.490 4.340 -0.000 0.000 0.199 94 R C 0.638 176.931 176.300 -0.012 0.000 1.018 94 R CA 0.859 56.955 56.100 -0.007 0.000 1.036 94 R CB -0.329 29.965 30.300 -0.009 0.000 0.899 94 R HN 0.588 nan 8.270 nan 0.000 0.473 95 G N -0.206 108.585 108.800 -0.016 0.000 2.160 95 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.244 95 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.244 95 G C -0.101 174.775 174.900 -0.041 0.000 1.022 95 G CA -0.006 45.083 45.100 -0.018 0.000 0.741 95 G HN 0.219 nan 8.290 nan 0.000 0.508 96 L N 0.580 121.760 121.223 -0.071 0.000 2.376 96 L HA 0.613 4.953 4.340 -0.000 0.000 0.267 96 L C -1.527 175.267 176.870 -0.126 0.000 1.035 96 L CA -2.616 52.178 54.840 -0.077 0.000 0.800 96 L CB 1.410 43.431 42.059 -0.062 0.000 1.290 96 L HN -0.058 nan 8.230 nan 0.000 0.462 97 P HA 0.067 nan 4.420 nan 0.000 0.275 97 P C -0.737 176.474 177.300 -0.148 0.000 1.228 97 P CA -0.116 62.918 63.100 -0.110 0.000 0.786 97 P CB 1.354 33.022 31.700 -0.054 0.000 0.927 98 V N 3.768 123.570 119.914 -0.188 0.000 2.572 98 V HA 0.333 4.453 4.120 -0.000 0.000 0.274 98 V C 0.754 176.806 176.094 -0.069 0.000 1.075 98 V CA -0.083 62.095 62.300 -0.203 0.000 1.237 98 V CB -0.529 31.052 31.823 -0.404 0.000 1.517 98 V HN 0.546 nan 8.190 nan 0.000 0.616 99 R N 1.521 122.020 120.500 -0.002 0.000 2.583 99 R HA 0.395 4.735 4.340 -0.000 0.000 0.282 99 R C 0.700 177.032 176.300 0.054 0.000 1.288 99 R CA -0.164 55.955 56.100 0.032 0.000 1.415 99 R CB 1.628 31.933 30.300 0.009 0.000 1.331 99 R HN 0.652 nan 8.270 nan 0.000 0.719 100 G N 2.261 111.123 108.800 0.103 0.000 2.292 100 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.221 100 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.221 100 G C -0.360 174.567 174.900 0.045 0.000 0.657 100 G CA 0.342 45.489 45.100 0.079 0.000 1.036 100 G HN 0.446 nan 8.290 nan 0.000 0.309 101 Q N 0.121 119.948 119.800 0.045 0.000 2.626 101 Q HA 0.485 4.825 4.340 -0.000 0.000 0.300 101 Q C -0.009 176.003 176.000 0.021 0.000 0.988 101 Q CA -1.201 54.617 55.803 0.024 0.000 0.761 101 Q CB 1.883 30.631 28.738 0.016 0.000 1.494 101 Q HN 0.483 nan 8.270 nan 0.000 0.439 102 R N 1.307 121.815 120.500 0.012 0.000 2.248 102 R HA 0.119 4.459 4.340 -0.000 0.000 0.337 102 R C 0.859 177.164 176.300 0.008 0.000 1.106 102 R CA 0.348 56.453 56.100 0.009 0.000 0.959 102 R CB 0.268 30.571 30.300 0.005 0.000 1.075 102 R HN 0.783 nan 8.270 nan 0.000 0.480 103 T N 0.325 114.887 114.554 0.012 0.000 3.113 103 T HA -0.030 4.320 4.350 -0.000 0.000 0.256 103 T C 1.600 176.304 174.700 0.006 0.000 1.131 103 T CA 0.273 62.379 62.100 0.009 0.000 1.074 103 T CB 0.015 68.891 68.868 0.014 0.000 0.944 103 T HN 0.539 nan 8.240 nan 0.000 0.516 104 R N 1.514 122.018 120.500 0.006 0.000 2.119 104 R HA -0.006 4.334 4.340 -0.000 0.000 0.222 104 R C 1.730 178.032 176.300 0.002 0.000 1.088 104 R CA 1.617 57.720 56.100 0.004 0.000 0.984 104 R CB -0.120 30.182 30.300 0.003 0.000 0.884 104 R HN 0.561 nan 8.270 nan 0.000 0.447 105 T N -2.753 111.802 114.554 0.002 0.000 3.040 105 T HA 0.352 4.702 4.350 -0.000 0.000 0.266 105 T C -0.043 174.657 174.700 0.001 0.000 1.005 105 T CA -0.674 61.427 62.100 0.001 0.000 0.906 105 T CB 0.272 69.140 68.868 0.001 0.000 1.082 105 T HN 0.035 nan 8.240 nan 0.000 0.531 106 N N -0.264 118.436 118.700 0.001 0.000 4.574 106 N HA 0.453 5.193 4.740 -0.000 0.000 0.208 106 N C -1.306 174.203 175.510 -0.001 0.000 1.237 106 N CA 0.256 53.306 53.050 -0.001 0.000 0.836 106 N CB 1.080 39.567 38.487 -0.001 0.000 1.504 106 N HN 0.362 nan 8.380 nan 0.000 0.492 107 A N 0.626 123.444 122.820 -0.003 0.000 2.376 107 A HA 0.013 4.333 4.320 -0.000 0.000 0.221 107 A C 0.499 178.079 177.584 -0.007 0.000 2.885 107 A CA -0.217 51.816 52.037 -0.006 0.000 1.641 107 A CB -0.632 18.364 19.000 -0.007 0.000 0.166 107 A HN 0.395 nan 8.150 nan 0.000 0.607 108 R N 0.422 120.919 120.500 -0.004 0.000 2.397 108 R HA 0.020 4.360 4.340 -0.000 0.000 0.213 108 R C 1.579 177.876 176.300 -0.004 0.000 1.102 108 R CA 1.712 57.810 56.100 -0.004 0.000 1.040 108 R CB -1.124 29.174 30.300 -0.003 0.000 0.844 108 R HN 0.612 nan 8.270 nan 0.000 0.478 109 T N -0.531 114.020 114.554 -0.006 0.000 2.898 109 T HA 0.104 4.454 4.350 -0.000 0.000 0.241 109 T C 1.405 176.101 174.700 -0.008 0.000 1.024 109 T CA 0.288 62.385 62.100 -0.006 0.000 1.174 109 T CB 0.142 69.006 68.868 -0.006 0.000 0.873 109 T HN 0.135 nan 8.240 nan 0.000 0.422 110 R N 1.029 121.521 120.500 -0.013 0.000 2.328 110 R HA 0.196 4.536 4.340 -0.000 0.000 0.206 110 R C 0.132 176.422 176.300 -0.016 0.000 0.990 110 R CA 0.452 56.541 56.100 -0.018 0.000 1.085 110 R CB 0.135 30.415 30.300 -0.034 0.000 0.998 110 R HN 0.156 nan 8.270 nan 0.000 0.484 111 K N -0.235 120.159 120.400 -0.011 0.000 2.378 111 K HA 0.275 4.595 4.320 -0.000 0.000 0.252 111 K C -0.317 176.280 176.600 -0.005 0.000 0.931 111 K CA -0.529 55.754 56.287 -0.008 0.000 0.794 111 K CB 2.079 34.575 32.500 -0.007 0.000 1.181 111 K HN 0.042 nan 8.250 nan 0.000 0.425 112 G N 3.650 112.448 108.800 -0.004 0.000 2.391 112 G HA2 0.049 4.009 3.960 -0.000 0.000 0.234 112 G HA3 0.049 4.009 3.960 -0.000 0.000 0.234 112 G C -2.258 172.641 174.900 -0.002 0.000 1.284 112 G CA -0.654 44.444 45.100 -0.003 0.000 0.873 112 G HN 0.351 nan 8.290 nan 0.000 0.549 113 P HA -0.104 nan 4.420 nan 0.000 0.266 113 P C 0.412 177.711 177.300 -0.002 0.000 1.162 113 P CA 0.415 63.514 63.100 -0.002 0.000 0.758 113 P CB 0.315 32.014 31.700 -0.002 0.000 0.774 114 R N 2.192 122.691 120.500 -0.002 0.000 3.209 114 R HA -0.156 4.184 4.340 -0.000 0.000 0.307 114 R C -0.030 176.270 176.300 -0.001 0.000 0.723 114 R CA 0.770 56.869 56.100 -0.001 0.000 1.087 114 R CB -0.489 29.811 30.300 -0.001 0.000 0.904 114 R HN 0.327 nan 8.270 nan 0.000 0.383 115 K N 2.651 123.051 120.400 -0.001 0.000 2.231 115 K HA 0.074 4.394 4.320 -0.000 0.000 0.275 115 K C 0.980 177.580 176.600 -0.000 0.000 1.105 115 K CA -0.045 56.241 56.287 -0.001 0.000 0.931 115 K CB 0.931 33.431 32.500 -0.001 0.000 1.296 115 K HN 0.377 nan 8.250 nan 0.000 0.446 116 T N 0.605 115.159 114.554 -0.000 0.000 2.276 116 T HA -0.231 4.119 4.350 -0.000 0.000 0.218 116 T C 0.511 175.211 174.700 0.000 0.000 1.547 116 T CA 1.946 64.046 62.100 -0.000 0.000 1.225 116 T CB -0.304 68.563 68.868 -0.000 0.000 0.864 116 T HN 0.457 nan 8.240 nan 0.000 0.391 117 V N -0.286 119.628 119.914 0.000 0.000 5.831 117 V HA -0.133 3.987 4.120 -0.000 0.000 0.322 117 V C 0.123 176.217 176.094 0.000 0.000 0.451 117 V CA -0.013 62.288 62.300 0.000 0.000 0.687 117 V CB -2.892 28.932 31.823 0.000 0.000 0.395 117 V HN 0.940 nan 8.190 nan 0.000 1.284 118 A N -0.655 122.165 122.820 0.000 0.000 2.303 118 A HA 0.961 5.281 4.320 -0.000 0.000 0.317 118 A C 0.766 178.350 177.584 0.000 0.000 1.149 118 A CA 0.475 52.513 52.037 0.000 0.000 0.822 118 A CB 1.687 20.688 19.000 0.000 0.000 1.131 118 A HN 1.341 nan 8.150 nan 0.000 0.493 119 G N 0.049 108.849 108.800 0.000 0.000 3.420 119 G HA2 0.580 4.540 3.960 -0.000 0.000 0.183 119 G HA3 0.580 4.540 3.960 -0.000 0.000 0.183 119 G C -0.512 174.388 174.900 0.000 0.000 1.315 119 G CA 0.053 45.154 45.100 0.000 0.000 0.958 119 G HN 0.877 nan 8.290 nan 0.000 0.745 120 K N -1.340 119.061 120.400 0.000 0.000 1.651 120 K HA -0.091 4.229 4.320 -0.000 0.000 0.834 120 K C -0.813 175.787 176.600 0.000 0.000 2.110 120 K CA 0.746 57.034 56.287 0.000 0.000 1.429 120 K CB -1.013 31.488 32.500 0.000 0.000 2.697 120 K HN 0.726 nan 8.250 nan 0.000 0.201 121 K N -0.157 120.243 120.400 0.000 0.000 2.680 121 K HA 0.398 4.718 4.320 -0.000 0.000 0.295 121 K C -0.347 176.253 176.600 0.000 0.000 1.052 121 K CA -0.970 55.317 56.287 0.000 0.000 0.863 121 K CB 1.502 34.002 32.500 0.000 0.000 1.549 121 K HN 0.366 nan 8.250 nan 0.000 0.391 122 K N -0.177 120.223 120.400 -0.000 0.000 2.366 122 K HA 0.715 5.035 4.320 -0.000 0.000 0.312 122 K C -1.232 175.368 176.600 -0.000 0.000 0.967 122 K CA -0.488 55.799 56.287 -0.000 0.000 0.868 122 K CB 0.729 33.229 32.500 -0.000 0.000 3.506 122 K HN 0.618 nan 8.250 nan 0.000 1.211 123 A N 2.407 125.227 122.820 -0.000 0.000 2.500 123 A HA 0.493 4.813 4.320 -0.000 0.000 0.288 123 A C -2.089 175.495 177.584 -0.000 0.000 1.045 123 A CA -0.901 51.136 52.037 -0.000 0.000 0.830 123 A CB 0.297 19.297 19.000 -0.000 0.000 1.337 123 A HN 0.478 nan 8.150 nan 0.000 0.400 124 P HA 0.110 nan 4.420 nan 0.000 0.323 124 P C -0.167 177.133 177.300 -0.000 0.000 1.435 124 P CA -0.301 62.799 63.100 -0.000 0.000 0.853 124 P CB -0.037 31.663 31.700 -0.000 0.000 2.066 125 R N 0.757 121.257 120.500 -0.000 0.000 1.994 125 R HA 0.148 4.488 4.340 -0.000 0.000 0.152 125 R C 0.745 177.045 176.300 -0.000 0.000 0.350 125 R CA 1.050 57.150 56.100 -0.000 0.000 0.396 125 R CB -1.996 28.303 30.300 -0.000 0.000 1.679 125 R HN 0.629 nan 8.270 nan 0.000 0.563 126 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 nan 56.287 nan 0.000 0.838 126 K CB 0.000 nan 32.500 nan 0.000 1.064 126 K HN 0.000 nan 8.250 nan 0.000 0.543