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 2e5l_1_M DATA FIRST_RESID 2 DATA SEQUENCE ARIAGVEIPR NKRVDVALTY IYGIGKARAK EALEKTGINP ATRVKDLTEA DATA SEQUENCE EVVRLREYVE NTWKLEGELR AEVAANIKRL MDIGCYRGLR HRRGLPVRGQ DATA SEQUENCE RTRTNARTRK GPRKTVAGKK KA 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 0.000 177.600 177.584 0.026 0.000 1.274 2 A CA 0.000 52.048 52.037 0.019 0.000 0.836 2 A CB 0.000 19.008 19.000 0.013 0.000 0.831 3 R N 2.182 122.698 120.500 0.027 0.000 4.980 3 R HA 0.129 4.469 4.340 0.000 0.000 0.190 3 R C 0.153 176.474 176.300 0.035 0.000 2.095 3 R CA 0.286 56.405 56.100 0.031 0.000 1.717 3 R CB -0.658 29.657 30.300 0.026 0.000 1.337 3 R HN 0.684 nan 8.270 nan 0.000 0.820 4 I N 0.765 121.359 120.570 0.040 0.000 3.004 4 I HA 0.128 4.298 4.170 0.000 0.000 0.287 4 I C 1.253 177.402 176.117 0.053 0.000 1.144 4 I CA 0.017 61.344 61.300 0.046 0.000 1.353 4 I CB 0.357 38.387 38.000 0.049 0.000 1.417 4 I HN 0.394 nan 8.210 nan 0.000 0.602 5 A N 3.042 125.896 122.820 0.057 0.000 6.204 5 A HA -0.173 4.147 4.320 0.000 0.000 0.272 5 A C 0.702 178.318 177.584 0.053 0.000 2.040 5 A CA 0.341 52.415 52.037 0.063 0.000 0.717 5 A CB -1.949 17.096 19.000 0.075 0.000 1.126 5 A HN 1.270 nan 8.150 nan 0.000 0.378 6 G N -1.351 107.482 108.800 0.056 0.000 2.367 6 G HA2 0.553 4.513 3.960 0.000 0.000 0.282 6 G HA3 0.553 4.513 3.960 0.000 0.000 0.282 6 G C 1.082 176.006 174.900 0.039 0.000 1.140 6 G CA 1.199 46.325 45.100 0.043 0.000 1.088 6 G HN 2.571 nan 8.290 nan 0.000 0.431 7 V N -1.241 118.692 119.914 0.032 0.000 2.055 7 V HA -0.222 3.898 4.120 0.000 0.000 0.094 7 V C 0.275 176.390 176.094 0.036 0.000 0.455 7 V CA 1.759 64.075 62.300 0.028 0.000 1.372 7 V CB -2.148 29.686 31.823 0.019 0.000 1.621 7 V HN 0.642 nan 8.190 nan 0.000 0.901 8 E N 0.180 120.408 120.200 0.048 0.000 2.214 8 E HA 0.783 5.133 4.350 0.000 0.000 0.274 8 E C -0.205 176.432 176.600 0.062 0.000 0.977 8 E CA -0.846 55.590 56.400 0.061 0.000 0.827 8 E CB 1.848 31.597 29.700 0.081 0.000 1.130 8 E HN 0.630 nan 8.360 nan 0.000 0.394 9 I N 4.403 125.016 120.570 0.072 0.000 2.623 9 I HA 0.190 4.360 4.170 0.000 0.000 0.275 9 I C -2.181 173.988 176.117 0.087 0.000 1.108 9 I CA -1.472 59.867 61.300 0.064 0.000 1.120 9 I CB 1.378 39.407 38.000 0.049 0.000 1.249 9 I HN 0.060 nan 8.210 nan 0.000 0.500 10 P HA 0.484 nan 4.420 nan 0.000 0.285 10 P C -0.720 176.568 177.300 -0.020 0.000 1.259 10 P CA -0.525 62.599 63.100 0.040 0.000 0.794 10 P CB 1.916 33.562 31.700 -0.089 0.000 0.940 11 R N 2.275 122.764 120.500 -0.019 0.000 2.690 11 R HA 0.226 4.566 4.340 0.000 0.000 0.269 11 R C 0.021 176.313 176.300 -0.014 0.000 1.037 11 R CA -0.490 55.599 56.100 -0.018 0.000 0.877 11 R CB 0.723 31.029 30.300 0.011 0.000 1.255 11 R HN 0.475 nan 8.270 nan 0.000 0.467 12 N N 0.511 119.201 118.700 -0.016 0.000 2.936 12 N HA -0.161 4.579 4.740 0.000 0.000 0.236 12 N C -1.300 174.197 175.510 -0.022 0.000 0.930 12 N CA 1.795 54.839 53.050 -0.009 0.000 0.966 12 N CB -0.282 38.209 38.487 0.007 0.000 1.090 12 N HN 0.601 nan 8.380 nan 0.000 0.592 13 K N 0.463 120.831 120.400 -0.053 0.000 2.258 13 K HA 0.417 4.737 4.320 0.000 0.000 0.236 13 K C 0.316 176.868 176.600 -0.080 0.000 1.008 13 K CA -0.718 55.524 56.287 -0.075 0.000 0.869 13 K CB 1.368 33.783 32.500 -0.141 0.000 1.171 13 K HN 0.042 nan 8.250 nan 0.000 0.447 14 R N 0.401 120.857 120.500 -0.073 0.000 2.734 14 R HA -0.016 4.324 4.340 0.000 0.000 0.266 14 R C 1.392 177.643 176.300 -0.081 0.000 1.044 14 R CA -0.252 55.813 56.100 -0.059 0.000 1.128 14 R CB 0.407 30.680 30.300 -0.044 0.000 1.010 14 R HN 0.361 nan 8.270 nan 0.000 0.461 15 V N 2.271 122.152 119.914 -0.054 0.000 2.220 15 V HA -0.321 3.799 4.120 0.000 0.000 0.246 15 V C 2.032 178.089 176.094 -0.060 0.000 1.049 15 V CA 2.325 64.594 62.300 -0.050 0.000 1.003 15 V CB -0.644 31.168 31.823 -0.018 0.000 0.634 15 V HN 0.934 nan 8.190 nan 0.000 0.444 16 D N 0.355 120.730 120.400 -0.041 0.000 2.228 16 D HA -0.159 4.481 4.640 0.000 0.000 0.203 16 D C 1.990 178.253 176.300 -0.063 0.000 0.988 16 D CA 1.587 55.564 54.000 -0.038 0.000 0.864 16 D CB -0.469 40.319 40.800 -0.021 0.000 0.928 16 D HN 0.403 nan 8.370 nan 0.000 0.469 17 V N 1.738 121.598 119.914 -0.090 0.000 2.273 17 V HA -0.111 4.009 4.120 0.000 0.000 0.242 17 V C 2.990 178.936 176.094 -0.245 0.000 1.035 17 V CA 1.460 63.688 62.300 -0.121 0.000 1.013 17 V CB -0.977 30.775 31.823 -0.119 0.000 0.652 17 V HN 0.348 nan 8.190 nan 0.000 0.452 18 A N 0.508 123.122 122.820 -0.343 0.000 1.893 18 A HA -0.328 3.992 4.320 0.000 0.000 0.222 18 A C 2.186 179.580 177.584 -0.316 0.000 1.309 18 A CA 2.747 54.483 52.037 -0.501 0.000 0.681 18 A CB -1.107 17.725 19.000 -0.280 0.000 0.842 18 A HN 0.505 nan 8.150 nan 0.000 0.468 19 L N -0.790 120.353 121.223 -0.133 0.000 2.089 19 L HA -0.263 4.077 4.340 0.000 0.000 0.213 19 L C 2.721 179.592 176.870 0.002 0.000 1.079 19 L CA 1.887 56.702 54.840 -0.042 0.000 0.758 19 L CB -1.273 40.767 42.059 -0.032 0.000 0.891 19 L HN 0.492 nan 8.230 nan 0.000 0.433 20 T N -1.362 113.192 114.554 0.001 0.000 2.714 20 T HA -0.258 4.092 4.350 0.000 0.000 0.268 20 T C 1.600 176.420 174.700 0.199 0.000 1.036 20 T CA 1.475 63.619 62.100 0.073 0.000 1.148 20 T CB -0.441 68.492 68.868 0.108 0.000 0.856 20 T HN 0.228 nan 8.240 nan 0.000 0.462 21 Y N 1.002 121.292 120.300 -0.017 0.000 2.556 21 Y HA 0.121 4.671 4.550 0.000 0.000 0.290 21 Y C 1.208 177.119 175.900 0.019 0.000 1.149 21 Y CA -0.715 57.387 58.100 0.003 0.000 1.329 21 Y CB -1.079 37.386 38.460 0.009 0.000 0.975 21 Y HN 0.315 nan 8.280 nan 0.000 0.561 22 I N -1.463 119.206 120.570 0.165 0.000 2.499 22 I HA -0.050 4.120 4.170 0.000 0.000 0.296 22 I C 1.322 177.495 176.117 0.094 0.000 0.992 22 I CA -0.640 60.733 61.300 0.120 0.000 1.297 22 I CB 0.673 38.723 38.000 0.083 0.000 1.410 22 I HN -0.125 nan 8.210 nan 0.000 0.507 23 Y N 4.134 124.437 120.300 0.006 0.000 2.151 23 Y HA -0.203 4.347 4.550 0.000 0.000 0.284 23 Y C 2.119 178.001 175.900 -0.030 0.000 1.166 23 Y CA 2.103 60.197 58.100 -0.011 0.000 1.163 23 Y CB -0.237 38.220 38.460 -0.006 0.000 0.974 23 Y HN 0.669 nan 8.280 nan 0.000 0.511 24 G N -0.873 107.900 108.800 -0.045 0.000 2.777 24 G HA2 0.096 4.056 3.960 0.000 0.000 0.211 24 G HA3 0.096 4.056 3.960 0.000 0.000 0.211 24 G C 0.402 175.154 174.900 -0.247 0.000 1.149 24 G CA -0.075 44.934 45.100 -0.152 0.000 0.785 24 G HN 0.248 nan 8.290 nan 0.000 0.536 25 I N 1.167 121.620 120.570 -0.195 0.000 2.359 25 I HA 0.544 4.714 4.170 0.000 0.000 0.294 25 I C 0.628 176.632 176.117 -0.189 0.000 0.987 25 I CA -0.708 60.441 61.300 -0.251 0.000 1.225 25 I CB 1.881 39.763 38.000 -0.196 0.000 1.366 25 I HN 0.025 nan 8.210 nan 0.000 0.466 26 G N 4.076 112.742 108.800 -0.224 0.000 2.685 26 G HA2 0.314 4.274 3.960 0.000 0.000 0.298 26 G HA3 0.314 4.274 3.960 0.000 0.000 0.298 26 G C 0.032 174.855 174.900 -0.129 0.000 1.277 26 G CA -0.565 44.444 45.100 -0.153 0.000 0.986 26 G HN 0.438 nan 8.290 nan 0.000 0.487 27 K N 0.133 120.482 120.400 -0.084 0.000 2.942 27 K HA 0.096 4.416 4.320 0.000 0.000 0.249 27 K C 1.032 177.592 176.600 -0.066 0.000 0.911 27 K CA 0.675 56.925 56.287 -0.061 0.000 1.100 27 K CB -0.176 32.300 32.500 -0.039 0.000 0.952 27 K HN 0.479 nan 8.250 nan 0.000 0.467 28 A N -0.458 122.302 122.820 -0.099 0.000 1.803 28 A HA 0.096 4.416 4.320 0.000 0.000 0.202 28 A C 1.763 179.278 177.584 -0.115 0.000 1.802 28 A CA -0.299 51.685 52.037 -0.088 0.000 1.096 28 A CB 0.067 19.012 19.000 -0.093 0.000 1.046 28 A HN 0.194 nan 8.150 nan 0.000 0.568 29 R N 0.610 120.968 120.500 -0.237 0.000 2.139 29 R HA -0.136 4.204 4.340 0.000 0.000 0.243 29 R C 2.283 178.433 176.300 -0.251 0.000 1.145 29 R CA 1.317 57.170 56.100 -0.411 0.000 0.976 29 R CB -0.384 29.356 30.300 -0.932 0.000 0.866 29 R HN 0.533 nan 8.270 nan 0.000 0.449 30 A N 1.764 124.482 122.820 -0.170 0.000 1.845 30 A HA -0.196 4.124 4.320 0.000 0.000 0.215 30 A C 1.936 179.532 177.584 0.019 0.000 1.195 30 A CA 1.444 53.444 52.037 -0.061 0.000 0.616 30 A CB -0.313 18.649 19.000 -0.063 0.000 0.832 30 A HN 0.207 nan 8.150 nan 0.000 0.443 31 K N -0.495 119.909 120.400 0.007 0.000 2.209 31 K HA -0.130 4.190 4.320 0.000 0.000 0.204 31 K C 1.683 178.329 176.600 0.076 0.000 1.048 31 K CA 1.327 57.635 56.287 0.033 0.000 0.940 31 K CB -0.057 32.452 32.500 0.015 0.000 0.729 31 K HN 0.658 nan 8.250 nan 0.000 0.451 32 E N 0.090 120.348 120.200 0.096 0.000 2.463 32 E HA 0.016 4.366 4.350 0.000 0.000 0.191 32 E C 0.506 177.302 176.600 0.326 0.000 1.083 32 E CA -0.107 56.398 56.400 0.174 0.000 0.872 32 E CB 0.298 30.101 29.700 0.171 0.000 0.966 32 E HN 0.285 nan 8.360 nan 0.000 0.491 33 A N -0.065 122.947 122.820 0.321 0.000 2.545 33 A HA 0.277 4.597 4.320 0.000 0.000 0.263 33 A C 1.134 178.897 177.584 0.298 0.000 1.202 33 A CA -0.295 52.032 52.037 0.483 0.000 0.959 33 A CB 0.436 19.750 19.000 0.523 0.000 1.124 33 A HN 0.283 nan 8.150 nan 0.000 0.543 34 L N -1.913 119.418 121.223 0.179 0.000 2.803 34 L HA 0.196 4.536 4.340 0.000 0.000 0.246 34 L C 2.029 178.944 176.870 0.074 0.000 1.100 34 L CA 0.547 55.451 54.840 0.107 0.000 0.919 34 L CB 0.275 42.379 42.059 0.075 0.000 1.285 34 L HN 0.342 nan 8.230 nan 0.000 0.522 35 E N 1.553 121.803 120.200 0.084 0.000 2.072 35 E HA -0.156 4.194 4.350 0.000 0.000 0.191 35 E C 1.753 178.376 176.600 0.039 0.000 0.985 35 E CA 1.388 57.821 56.400 0.056 0.000 0.801 35 E CB 0.164 29.902 29.700 0.064 0.000 0.750 35 E HN 0.152 nan 8.360 nan 0.000 0.452 36 K N -0.664 119.768 120.400 0.054 0.000 2.525 36 K HA 0.038 4.358 4.320 0.000 0.000 0.192 36 K C 0.963 177.523 176.600 -0.067 0.000 1.029 36 K CA 0.994 57.266 56.287 -0.026 0.000 1.029 36 K CB 0.381 32.838 32.500 -0.072 0.000 0.814 36 K HN 0.132 nan 8.250 nan 0.000 0.503 37 T N -1.616 112.934 114.554 -0.007 0.000 3.138 37 T HA 0.138 4.488 4.350 0.000 0.000 0.245 37 T C 1.151 175.847 174.700 -0.006 0.000 0.982 37 T CA 0.764 62.855 62.100 -0.014 0.000 1.134 37 T CB 0.856 69.739 68.868 0.024 0.000 1.032 37 T HN 0.355 nan 8.240 nan 0.000 0.442 38 G N 1.316 110.122 108.800 0.009 0.000 2.260 38 G HA2 -0.105 3.855 3.960 0.000 0.000 0.179 38 G HA3 -0.105 3.855 3.960 0.000 0.000 0.179 38 G C 0.088 174.995 174.900 0.011 0.000 1.002 38 G CA -0.506 44.597 45.100 0.006 0.000 0.677 38 G HN 0.501 nan 8.290 nan 0.000 0.486 39 I N 2.145 122.726 120.570 0.019 0.000 2.598 39 I HA 0.098 4.268 4.170 0.000 0.000 0.284 39 I C 0.709 176.836 176.117 0.017 0.000 1.140 39 I CA -0.172 61.139 61.300 0.019 0.000 1.420 39 I CB 0.680 38.697 38.000 0.028 0.000 1.387 39 I HN 0.189 nan 8.210 nan 0.000 0.553 40 N N 8.571 127.278 118.700 0.011 0.000 2.401 40 N HA 0.124 4.864 4.740 0.000 0.000 0.255 40 N C -1.816 173.698 175.510 0.006 0.000 1.110 40 N CA -1.426 51.629 53.050 0.009 0.000 0.949 40 N CB 1.337 39.827 38.487 0.005 0.000 1.110 40 N HN 0.312 nan 8.380 nan 0.000 0.490 41 P HA -0.132 nan 4.420 nan 0.000 0.220 41 P C 0.778 178.074 177.300 -0.006 0.000 1.144 41 P CA 0.894 63.995 63.100 0.001 0.000 0.800 41 P CB 0.207 31.908 31.700 0.002 0.000 0.772 42 A N -0.873 121.945 122.820 -0.003 0.000 2.125 42 A HA -0.061 4.259 4.320 0.000 0.000 0.219 42 A C 1.180 178.760 177.584 -0.007 0.000 1.156 42 A CA 1.279 53.313 52.037 -0.005 0.000 0.671 42 A CB -1.520 17.479 19.000 -0.002 0.000 0.794 42 A HN 0.317 nan 8.150 nan 0.000 0.459 43 T N -2.124 112.426 114.554 -0.006 0.000 2.913 43 T HA 0.599 4.949 4.350 0.000 0.000 0.287 43 T C 0.018 174.711 174.700 -0.012 0.000 1.008 43 T CA -0.806 61.290 62.100 -0.007 0.000 1.067 43 T CB 1.267 70.134 68.868 -0.003 0.000 0.996 43 T HN 0.164 nan 8.240 nan 0.000 0.513 44 R N 1.004 121.496 120.500 -0.012 0.000 2.560 44 R HA 0.461 4.801 4.340 0.000 0.000 0.270 44 R C 1.503 177.793 176.300 -0.017 0.000 1.074 44 R CA -0.858 55.231 56.100 -0.018 0.000 1.140 44 R CB 0.107 30.398 30.300 -0.015 0.000 1.073 44 R HN 0.559 nan 8.270 nan 0.000 0.527 45 V N 3.381 123.280 119.914 -0.025 0.000 2.282 45 V HA -0.363 3.757 4.120 0.000 0.000 0.249 45 V C 2.065 178.154 176.094 -0.009 0.000 1.057 45 V CA 2.482 64.770 62.300 -0.020 0.000 1.032 45 V CB -0.687 31.117 31.823 -0.031 0.000 0.645 45 V HN 0.830 nan 8.190 nan 0.000 0.447 46 K N 0.231 120.627 120.400 -0.008 0.000 2.218 46 K HA -0.205 4.115 4.320 0.000 0.000 0.205 46 K C 0.799 177.399 176.600 -0.001 0.000 1.046 46 K CA 2.044 58.330 56.287 -0.002 0.000 0.933 46 K CB -0.344 32.155 32.500 -0.001 0.000 0.728 46 K HN 0.411 nan 8.250 nan 0.000 0.454 47 D N 1.342 121.740 120.400 -0.002 0.000 2.889 47 D HA 0.172 4.812 4.640 0.000 0.000 0.243 47 D C -0.381 175.919 176.300 0.001 0.000 1.270 47 D CA 0.067 54.066 54.000 -0.000 0.000 0.838 47 D CB 0.171 40.971 40.800 -0.001 0.000 1.040 47 D HN 0.212 nan 8.370 nan 0.000 0.480 48 L N 0.457 121.681 121.223 0.002 0.000 2.322 48 L HA 0.255 4.595 4.340 0.000 0.000 0.279 48 L C 0.712 177.585 176.870 0.006 0.000 1.036 48 L CA -0.397 54.446 54.840 0.005 0.000 0.807 48 L CB 1.800 43.863 42.059 0.006 0.000 1.226 48 L HN -0.196 nan 8.230 nan 0.000 0.433 49 T N 1.183 115.741 114.554 0.006 0.000 2.814 49 T HA -0.006 4.344 4.350 0.000 0.000 0.297 49 T C 1.108 175.813 174.700 0.008 0.000 0.956 49 T CA -0.164 61.939 62.100 0.006 0.000 1.123 49 T CB 1.158 70.030 68.868 0.005 0.000 0.902 49 T HN 0.705 nan 8.240 nan 0.000 0.528 50 E N 3.372 123.577 120.200 0.008 0.000 2.197 50 E HA -0.302 4.048 4.350 0.000 0.000 0.205 50 E C 2.101 178.707 176.600 0.010 0.000 1.029 50 E CA 1.827 58.233 56.400 0.009 0.000 0.828 50 E CB -0.151 29.553 29.700 0.008 0.000 0.737 50 E HN 0.771 nan 8.360 nan 0.000 0.464 51 A N 0.798 123.623 122.820 0.008 0.000 1.855 51 A HA -0.228 4.092 4.320 0.000 0.000 0.215 51 A C 2.006 179.597 177.584 0.011 0.000 1.191 51 A CA 1.669 53.711 52.037 0.008 0.000 0.613 51 A CB -0.642 18.360 19.000 0.005 0.000 0.829 51 A HN 0.409 nan 8.150 nan 0.000 0.442 52 E N -0.192 120.015 120.200 0.011 0.000 2.086 52 E HA -0.201 4.149 4.350 0.000 0.000 0.200 52 E C 2.017 178.631 176.600 0.023 0.000 1.012 52 E CA 1.635 58.044 56.400 0.015 0.000 0.812 52 E CB -0.505 29.203 29.700 0.013 0.000 0.743 52 E HN 0.423 nan 8.360 nan 0.000 0.453 53 V N 1.119 121.046 119.914 0.022 0.000 2.252 53 V HA -0.283 3.837 4.120 0.000 0.000 0.249 53 V C 2.452 178.566 176.094 0.034 0.000 1.056 53 V CA 1.794 64.110 62.300 0.027 0.000 1.022 53 V CB -0.678 31.157 31.823 0.021 0.000 0.641 53 V HN 0.132 nan 8.190 nan 0.000 0.445 54 V N 0.015 119.946 119.914 0.028 0.000 2.287 54 V HA -0.288 3.832 4.120 0.000 0.000 0.248 54 V C 2.639 178.756 176.094 0.039 0.000 1.053 54 V CA 2.153 64.471 62.300 0.030 0.000 1.027 54 V CB -0.928 30.907 31.823 0.020 0.000 0.646 54 V HN 0.472 nan 8.190 nan 0.000 0.447 55 R N -0.430 120.090 120.500 0.034 0.000 2.113 55 R HA -0.209 4.131 4.340 0.000 0.000 0.244 55 R C 2.353 178.700 176.300 0.078 0.000 1.142 55 R CA 1.864 57.986 56.100 0.036 0.000 0.953 55 R CB -0.754 29.557 30.300 0.019 0.000 0.860 55 R HN 0.431 nan 8.270 nan 0.000 0.438 56 L N 0.440 121.717 121.223 0.089 0.000 1.970 56 L HA -0.254 4.086 4.340 0.000 0.000 0.212 56 L C 2.906 179.856 176.870 0.134 0.000 1.071 56 L CA 1.535 56.456 54.840 0.134 0.000 0.751 56 L CB -0.355 41.764 42.059 0.100 0.000 0.889 56 L HN 0.223 nan 8.230 nan 0.000 0.432 57 R N 0.159 120.712 120.500 0.088 0.000 2.148 57 R HA -0.249 4.091 4.340 0.000 0.000 0.230 57 R C 2.072 178.416 176.300 0.074 0.000 1.120 57 R CA 2.329 58.471 56.100 0.071 0.000 0.902 57 R CB -0.393 29.937 30.300 0.050 0.000 0.839 57 R HN 0.383 nan 8.270 nan 0.000 0.431 58 E N -0.818 119.423 120.200 0.068 0.000 2.233 58 E HA -0.278 4.072 4.350 0.000 0.000 0.199 58 E C 1.685 178.347 176.600 0.103 0.000 1.004 58 E CA 1.405 57.843 56.400 0.063 0.000 0.819 58 E CB -0.289 29.436 29.700 0.043 0.000 0.738 58 E HN 0.424 nan 8.360 nan 0.000 0.478 59 Y N 1.532 121.802 120.300 -0.050 0.000 2.144 59 Y HA -0.193 4.357 4.550 -0.000 0.000 0.272 59 Y C 2.333 178.142 175.900 -0.151 0.000 1.092 59 Y CA 0.791 58.823 58.100 -0.114 0.000 1.080 59 Y CB -0.906 37.493 38.460 -0.101 0.000 1.003 59 Y HN -0.233 nan 8.280 nan 0.000 0.477 60 V N 1.418 121.198 119.914 -0.224 0.000 2.257 60 V HA -0.435 3.685 4.120 0.000 0.000 0.257 60 V C 2.375 178.394 176.094 -0.124 0.000 1.077 60 V CA 2.630 64.788 62.300 -0.238 0.000 1.063 60 V CB -0.890 30.964 31.823 0.052 0.000 0.664 60 V HN 0.504 nan 8.190 nan 0.000 0.450 61 E N -0.481 119.699 120.200 -0.034 0.000 2.072 61 E HA -0.166 4.184 4.350 0.000 0.000 0.191 61 E C 1.834 178.413 176.600 -0.036 0.000 0.985 61 E CA 0.943 57.339 56.400 -0.007 0.000 0.801 61 E CB -0.251 29.461 29.700 0.019 0.000 0.750 61 E HN 0.664 nan 8.360 nan 0.000 0.452 62 N N 0.217 118.887 118.700 -0.050 0.000 2.416 62 N HA -0.049 4.691 4.740 0.000 0.000 0.215 62 N C 0.676 176.124 175.510 -0.103 0.000 1.208 62 N CA 0.342 53.365 53.050 -0.046 0.000 0.834 62 N CB 0.364 38.844 38.487 -0.011 0.000 1.072 62 N HN 0.070 nan 8.380 nan 0.000 0.472 63 T N -2.065 112.364 114.554 -0.208 0.000 3.511 63 T HA 0.124 4.474 4.350 0.000 0.000 0.220 63 T C -0.819 173.732 174.700 -0.249 0.000 0.962 63 T CA -0.329 61.569 62.100 -0.336 0.000 1.099 63 T CB -0.260 68.187 68.868 -0.703 0.000 1.197 63 T HN 0.047 nan 8.240 nan 0.000 0.343 64 W N 3.872 125.108 121.300 -0.107 0.000 2.272 64 W HA 0.568 5.228 4.660 0.000 0.000 0.318 64 W C 0.456 176.948 176.519 -0.046 0.000 1.255 64 W CA -1.156 56.140 57.345 -0.081 0.000 1.200 64 W CB 0.357 29.745 29.460 -0.119 0.000 1.170 64 W HN 0.371 nan 8.180 nan 0.000 0.549 65 K N 2.027 122.558 120.400 0.218 0.000 2.295 65 K HA 0.337 4.657 4.320 0.000 0.000 0.270 65 K C 0.397 177.086 176.600 0.148 0.000 1.011 65 K CA 0.003 56.373 56.287 0.139 0.000 0.953 65 K CB 0.721 33.285 32.500 0.108 0.000 0.956 65 K HN 0.345 nan 8.250 nan 0.000 0.477 66 L N 0.320 121.623 121.223 0.132 0.000 2.825 66 L HA 0.250 4.590 4.340 0.000 0.000 0.222 66 L C 1.725 178.710 176.870 0.192 0.000 1.823 66 L CA -0.823 54.105 54.840 0.146 0.000 2.706 66 L CB -0.399 41.736 42.059 0.127 0.000 2.541 66 L HN 0.650 nan 8.230 nan 0.000 0.690 67 E N 0.702 120.997 120.200 0.158 0.000 2.011 67 E HA -0.112 4.238 4.350 0.000 0.000 0.191 67 E C 1.801 178.417 176.600 0.027 0.000 0.980 67 E CA 1.249 57.709 56.400 0.101 0.000 0.814 67 E CB -0.349 29.385 29.700 0.056 0.000 0.775 67 E HN 0.671 nan 8.360 nan 0.000 0.454 68 G N 0.706 109.521 108.800 0.025 0.000 2.562 68 G HA2 -0.323 3.637 3.960 0.000 0.000 0.223 68 G HA3 -0.323 3.637 3.960 0.000 0.000 0.223 68 G C 1.409 176.318 174.900 0.015 0.000 1.102 68 G CA 1.465 46.571 45.100 0.010 0.000 0.742 68 G HN 0.412 nan 8.290 nan 0.000 0.587 69 E N -1.502 118.722 120.200 0.039 0.000 2.421 69 E HA 0.308 4.658 4.350 0.000 0.000 0.209 69 E C 2.318 178.952 176.600 0.057 0.000 0.871 69 E CA -0.408 56.017 56.400 0.041 0.000 1.064 69 E CB 0.142 29.869 29.700 0.045 0.000 1.075 69 E HN 0.331 nan 8.360 nan 0.000 0.513 70 L N 0.840 122.123 121.223 0.099 0.000 2.023 70 L HA -0.054 4.286 4.340 0.000 0.000 0.205 70 L C 2.216 179.156 176.870 0.118 0.000 1.073 70 L CA 1.043 55.971 54.840 0.146 0.000 0.745 70 L CB -0.133 42.092 42.059 0.276 0.000 0.900 70 L HN 0.060 nan 8.230 nan 0.000 0.435 71 R N -0.371 120.153 120.500 0.041 0.000 2.332 71 R HA -0.197 4.143 4.340 0.000 0.000 0.239 71 R C 1.922 178.203 176.300 -0.031 0.000 1.160 71 R CA 1.002 57.054 56.100 -0.079 0.000 1.020 71 R CB -0.371 29.769 30.300 -0.268 0.000 0.859 71 R HN 0.423 nan 8.270 nan 0.000 0.478 72 A N 0.788 123.606 122.820 -0.003 0.000 1.871 72 A HA -0.104 4.216 4.320 0.000 0.000 0.211 72 A C 1.988 179.577 177.584 0.009 0.000 1.207 72 A CA 0.580 52.615 52.037 -0.003 0.000 0.620 72 A CB -0.273 18.727 19.000 -0.001 0.000 0.860 72 A HN 0.299 nan 8.150 nan 0.000 0.450 73 E N 0.227 120.443 120.200 0.026 0.000 2.130 73 E HA -0.173 4.177 4.350 0.000 0.000 0.196 73 E C 1.821 178.433 176.600 0.021 0.000 0.998 73 E CA 1.834 58.250 56.400 0.026 0.000 0.806 73 E CB -0.131 29.592 29.700 0.038 0.000 0.738 73 E HN 0.348 nan 8.360 nan 0.000 0.459 74 V N 1.164 121.099 119.914 0.035 0.000 2.283 74 V HA -0.208 3.912 4.120 0.000 0.000 0.243 74 V C 2.547 178.637 176.094 -0.006 0.000 1.039 74 V CA 1.628 63.945 62.300 0.028 0.000 1.016 74 V CB -1.194 30.672 31.823 0.071 0.000 0.650 74 V HN 0.432 nan 8.190 nan 0.000 0.449 75 A N 0.662 123.478 122.820 -0.007 0.000 1.881 75 A HA -0.291 4.029 4.320 0.000 0.000 0.219 75 A C 2.412 179.974 177.584 -0.038 0.000 1.215 75 A CA 3.100 55.121 52.037 -0.028 0.000 0.648 75 A CB -1.127 17.857 19.000 -0.027 0.000 0.832 75 A HN 0.669 nan 8.150 nan 0.000 0.455 76 A N -0.888 121.916 122.820 -0.026 0.000 1.969 76 A HA -0.149 4.171 4.320 0.000 0.000 0.218 76 A C 1.955 179.519 177.584 -0.034 0.000 1.169 76 A CA 1.857 53.878 52.037 -0.027 0.000 0.635 76 A CB -0.658 18.333 19.000 -0.015 0.000 0.810 76 A HN 0.551 nan 8.150 nan 0.000 0.445 77 N N 0.319 119.001 118.700 -0.030 0.000 2.149 77 N HA -0.116 4.624 4.740 0.000 0.000 0.188 77 N C 1.480 176.948 175.510 -0.071 0.000 1.019 77 N CA 1.533 54.563 53.050 -0.034 0.000 0.857 77 N CB -0.403 38.074 38.487 -0.018 0.000 0.997 77 N HN 0.581 nan 8.380 nan 0.000 0.426 78 I N 0.429 120.930 120.570 -0.114 0.000 2.179 78 I HA -0.251 3.919 4.170 0.000 0.000 0.242 78 I C 2.317 178.332 176.117 -0.170 0.000 1.088 78 I CA 1.026 62.188 61.300 -0.230 0.000 1.357 78 I CB -0.235 37.605 38.000 -0.267 0.000 1.051 78 I HN 0.152 nan 8.210 nan 0.000 0.409 79 K N 1.289 121.628 120.400 -0.101 0.000 2.209 79 K HA -0.220 4.100 4.320 0.000 0.000 0.204 79 K C 2.235 178.809 176.600 -0.044 0.000 1.048 79 K CA 0.966 57.215 56.287 -0.063 0.000 0.940 79 K CB -0.044 32.430 32.500 -0.042 0.000 0.729 79 K HN 0.130 nan 8.250 nan 0.000 0.451 80 R N 1.223 121.699 120.500 -0.041 0.000 2.196 80 R HA -0.214 4.126 4.340 0.000 0.000 0.234 80 R C 2.313 178.605 176.300 -0.012 0.000 1.113 80 R CA 2.683 58.770 56.100 -0.021 0.000 0.899 80 R CB -0.749 29.540 30.300 -0.018 0.000 0.863 80 R HN 0.408 nan 8.270 nan 0.000 0.430 81 L N -1.232 119.985 121.223 -0.011 0.000 2.376 81 L HA -0.016 4.324 4.340 0.000 0.000 0.219 81 L C 2.556 179.431 176.870 0.009 0.000 1.133 81 L CA 1.129 55.975 54.840 0.010 0.000 0.816 81 L CB -0.633 41.445 42.059 0.031 0.000 0.933 81 L HN 0.388 nan 8.230 nan 0.000 0.449 82 M N 1.372 120.964 119.600 -0.012 0.000 2.067 82 M HA -0.226 4.254 4.480 0.000 0.000 0.260 82 M C 1.629 177.927 176.300 -0.002 0.000 1.069 82 M CA 2.189 57.484 55.300 -0.008 0.000 1.117 82 M CB -0.153 32.429 32.600 -0.030 0.000 1.334 82 M HN 0.193 nan 8.290 nan 0.000 0.407 83 D N 0.876 121.273 120.400 -0.006 0.000 2.221 83 D HA -0.044 4.596 4.640 0.000 0.000 0.204 83 D C 0.535 176.838 176.300 0.005 0.000 0.982 83 D CA 1.148 55.147 54.000 -0.002 0.000 0.857 83 D CB -0.410 40.388 40.800 -0.004 0.000 0.934 83 D HN 0.499 nan 8.370 nan 0.000 0.475 84 I N -3.204 117.371 120.570 0.009 0.000 2.676 84 I HA 0.440 4.610 4.170 0.000 0.000 0.309 84 I C 1.286 177.416 176.117 0.022 0.000 0.990 84 I CA -1.146 60.163 61.300 0.016 0.000 1.168 84 I CB 1.576 39.587 38.000 0.019 0.000 1.343 84 I HN -0.242 nan 8.210 nan 0.000 0.482 85 G N 3.189 112.005 108.800 0.025 0.000 3.324 85 G HA2 0.011 3.971 3.960 0.000 0.000 0.232 85 G HA3 0.011 3.971 3.960 0.000 0.000 0.232 85 G C 0.258 175.189 174.900 0.052 0.000 1.213 85 G CA -0.226 44.893 45.100 0.032 0.000 1.637 85 G HN 0.725 nan 8.290 nan 0.000 0.572 86 C N 0.436 119.768 119.300 0.054 0.000 2.576 86 C HA 0.332 4.792 4.460 0.000 0.000 0.401 86 C C 1.828 176.882 174.990 0.108 0.000 1.314 86 C CA -1.122 57.947 59.018 0.086 0.000 1.855 86 C CB -0.696 27.088 27.740 0.073 0.000 2.537 86 C HN 0.652 nan 8.230 nan 0.000 0.578 87 Y N 4.694 125.009 120.300 0.025 0.000 1.993 87 Y HA -0.245 4.305 4.550 0.000 0.000 0.267 87 Y C 2.692 178.611 175.900 0.033 0.000 1.155 87 Y CA 2.679 60.792 58.100 0.022 0.000 1.105 87 Y CB -0.412 38.056 38.460 0.015 0.000 0.960 87 Y HN 0.822 nan 8.280 nan 0.000 0.486 88 R N 0.072 120.712 120.500 0.234 0.000 2.153 88 R HA -0.235 4.105 4.340 0.000 0.000 0.252 88 R C 2.298 178.665 176.300 0.111 0.000 1.158 88 R CA 1.643 57.835 56.100 0.154 0.000 0.975 88 R CB -1.012 29.400 30.300 0.188 0.000 0.871 88 R HN 0.637 nan 8.270 nan 0.000 0.450 89 G N 0.924 109.781 108.800 0.094 0.000 2.453 89 G HA2 -0.244 3.716 3.960 0.000 0.000 0.215 89 G HA3 -0.244 3.716 3.960 0.000 0.000 0.215 89 G C 1.497 176.422 174.900 0.041 0.000 1.201 89 G CA 0.836 45.994 45.100 0.096 0.000 0.784 89 G HN 0.260 nan 8.290 nan 0.000 0.545 90 L N 0.221 121.403 121.223 -0.069 0.000 2.021 90 L HA -0.173 4.167 4.340 0.000 0.000 0.215 90 L C 3.150 179.931 176.870 -0.149 0.000 1.074 90 L CA 1.290 56.054 54.840 -0.126 0.000 0.760 90 L CB -0.491 41.439 42.059 -0.215 0.000 0.889 90 L HN 0.098 nan 8.230 nan 0.000 0.433 91 R N -0.710 119.647 120.500 -0.238 0.000 2.159 91 R HA -0.150 4.190 4.340 0.000 0.000 0.237 91 R C 2.097 178.278 176.300 -0.199 0.000 1.131 91 R CA 1.178 57.133 56.100 -0.242 0.000 0.982 91 R CB -1.111 29.023 30.300 -0.278 0.000 0.868 91 R HN 0.552 nan 8.270 nan 0.000 0.453 92 H N 0.254 119.280 119.070 -0.073 0.000 2.395 92 H HA 0.100 4.656 4.556 0.000 0.000 0.299 92 H C 2.139 177.443 175.328 -0.041 0.000 1.070 92 H CA 0.967 56.989 56.048 -0.043 0.000 1.356 92 H CB 0.216 29.961 29.762 -0.029 0.000 1.401 92 H HN 0.152 nan 8.280 nan 0.000 0.524 93 R N 0.387 120.924 120.500 0.062 0.000 2.070 93 R HA -0.054 4.286 4.340 0.000 0.000 0.233 93 R C 2.337 178.633 176.300 -0.007 0.000 1.137 93 R CA 0.707 56.819 56.100 0.020 0.000 0.945 93 R CB 0.080 30.379 30.300 -0.002 0.000 0.845 93 R HN 0.109 nan 8.270 nan 0.000 0.430 94 R N -0.241 120.237 120.500 -0.036 0.000 2.241 94 R HA -0.036 4.304 4.340 0.000 0.000 0.224 94 R C 0.953 177.229 176.300 -0.039 0.000 1.101 94 R CA 0.979 57.053 56.100 -0.044 0.000 0.995 94 R CB -0.521 29.740 30.300 -0.066 0.000 0.870 94 R HN 0.555 nan 8.270 nan 0.000 0.463 95 G N 1.137 109.912 108.800 -0.042 0.000 2.256 95 G HA2 -0.248 3.712 3.960 0.000 0.000 0.272 95 G HA3 -0.248 3.712 3.960 0.000 0.000 0.272 95 G C 0.021 174.888 174.900 -0.055 0.000 1.076 95 G CA 0.220 45.298 45.100 -0.037 0.000 0.882 95 G HN 0.205 nan 8.290 nan 0.000 0.497 96 L N -0.318 120.853 121.223 -0.087 0.000 2.464 96 L HA 0.673 5.013 4.340 0.000 0.000 0.264 96 L C -1.569 175.239 176.870 -0.103 0.000 1.062 96 L CA -2.481 52.310 54.840 -0.081 0.000 0.935 96 L CB 1.251 43.261 42.059 -0.082 0.000 1.603 96 L HN 0.001 nan 8.230 nan 0.000 0.528 97 P HA 0.131 nan 4.420 nan 0.000 0.276 97 P C -0.173 177.064 177.300 -0.105 0.000 1.244 97 P CA -0.204 62.851 63.100 -0.075 0.000 0.801 97 P CB 2.029 33.709 31.700 -0.034 0.000 1.006 98 V N 2.224 122.069 119.914 -0.114 0.000 3.090 98 V HA 0.121 4.241 4.120 0.000 0.000 0.237 98 V C 2.220 178.312 176.094 -0.003 0.000 1.209 98 V CA 0.684 62.914 62.300 -0.117 0.000 1.209 98 V CB -0.743 30.916 31.823 -0.273 0.000 0.971 98 V HN 0.424 nan 8.190 nan 0.000 0.477 99 R N 1.291 121.790 120.500 -0.002 0.000 2.357 99 R HA 0.188 4.528 4.340 0.000 0.000 0.202 99 R C 1.315 177.632 176.300 0.028 0.000 1.047 99 R CA 0.803 56.916 56.100 0.023 0.000 1.034 99 R CB -0.154 30.156 30.300 0.016 0.000 0.875 99 R HN 0.631 nan 8.270 nan 0.000 0.473 100 G N 0.592 109.414 108.800 0.036 0.000 2.151 100 G HA2 -0.206 3.754 3.960 0.000 0.000 0.156 100 G HA3 -0.206 3.754 3.960 0.000 0.000 0.156 100 G C -0.232 174.683 174.900 0.024 0.000 1.017 100 G CA -0.571 44.552 45.100 0.039 0.000 0.686 100 G HN 0.240 nan 8.290 nan 0.000 0.503 101 Q N -0.311 119.499 119.800 0.015 0.000 2.247 101 Q HA 0.713 5.053 4.340 0.000 0.000 0.184 101 Q C 1.030 177.037 176.000 0.011 0.000 1.067 101 Q CA -0.257 55.551 55.803 0.008 0.000 1.115 101 Q CB 0.406 29.144 28.738 -0.000 0.000 1.147 101 Q HN 0.695 nan 8.270 nan 0.000 0.599 102 R N -1.142 119.361 120.500 0.006 0.000 2.486 102 R HA 0.460 4.800 4.340 0.000 0.000 0.286 102 R C 0.010 176.311 176.300 0.003 0.000 0.999 102 R CA -0.153 55.951 56.100 0.006 0.000 0.993 102 R CB 0.809 31.112 30.300 0.004 0.000 1.084 102 R HN 0.709 nan 8.270 nan 0.000 0.487 103 T N -1.354 113.202 114.554 0.004 0.000 3.129 103 T HA 0.184 4.534 4.350 0.000 0.000 0.267 103 T C 1.209 175.909 174.700 -0.001 0.000 1.018 103 T CA -0.410 61.690 62.100 -0.001 0.000 0.903 103 T CB 0.029 68.896 68.868 -0.002 0.000 1.067 103 T HN 0.742 nan 8.240 nan 0.000 0.549 104 R N 0.848 121.348 120.500 0.000 0.000 2.156 104 R HA 0.150 4.490 4.340 0.000 0.000 0.207 104 R C 1.026 177.325 176.300 -0.001 0.000 1.040 104 R CA 1.359 57.459 56.100 -0.000 0.000 1.013 104 R CB 0.271 30.571 30.300 0.001 0.000 0.931 104 R HN 0.585 nan 8.270 nan 0.000 0.465 105 T N -1.913 112.640 114.554 -0.002 0.000 2.442 105 T HA 0.202 4.552 4.350 0.000 0.000 0.196 105 T C -0.237 174.461 174.700 -0.004 0.000 0.744 105 T CA -0.779 61.320 62.100 -0.003 0.000 1.320 105 T CB -0.394 68.472 68.868 -0.002 0.000 1.899 105 T HN -0.091 nan 8.240 nan 0.000 0.464 106 N N 2.173 120.871 118.700 -0.003 0.000 2.111 106 N HA 0.278 5.018 4.740 0.000 0.000 0.281 106 N C 0.107 175.614 175.510 -0.006 0.000 1.384 106 N CA 0.687 53.735 53.050 -0.004 0.000 0.994 106 N CB -0.348 38.137 38.487 -0.004 0.000 1.411 106 N HN 0.830 nan 8.380 nan 0.000 0.485 107 A N 1.884 124.700 122.820 -0.007 0.000 2.502 107 A HA 0.147 4.467 4.320 0.000 0.000 0.253 107 A C 1.283 178.860 177.584 -0.011 0.000 0.938 107 A CA -0.430 51.601 52.037 -0.010 0.000 1.086 107 A CB 0.436 19.429 19.000 -0.012 0.000 1.176 107 A HN 0.202 nan 8.150 nan 0.000 0.499 108 R N -0.132 120.363 120.500 -0.008 0.000 2.328 108 R HA -0.022 4.318 4.340 0.000 0.000 0.207 108 R C 1.577 177.872 176.300 -0.008 0.000 1.056 108 R CA 1.416 57.511 56.100 -0.008 0.000 1.016 108 R CB -1.220 29.077 30.300 -0.006 0.000 0.872 108 R HN 0.439 nan 8.270 nan 0.000 0.471 109 T N -0.038 114.511 114.554 -0.008 0.000 2.942 109 T HA -0.033 4.317 4.350 0.000 0.000 0.265 109 T C 1.701 176.397 174.700 -0.007 0.000 1.062 109 T CA 0.880 62.976 62.100 -0.006 0.000 1.139 109 T CB 0.090 68.955 68.868 -0.005 0.000 0.883 109 T HN 0.025 nan 8.240 nan 0.000 0.468 110 R N 0.529 121.021 120.500 -0.013 0.000 2.254 110 R HA 0.269 4.609 4.340 0.000 0.000 0.195 110 R C 2.008 178.299 176.300 -0.015 0.000 0.957 110 R CA 0.927 57.017 56.100 -0.016 0.000 1.024 110 R CB 0.152 30.433 30.300 -0.031 0.000 0.952 110 R HN 0.256 nan 8.270 nan 0.000 0.484 111 K N -1.601 118.791 120.400 -0.013 0.000 2.313 111 K HA 0.310 4.630 4.320 0.000 0.000 0.197 111 K C 0.888 177.483 176.600 -0.008 0.000 1.061 111 K CA 0.584 56.864 56.287 -0.012 0.000 0.980 111 K CB 0.597 33.089 32.500 -0.013 0.000 0.888 111 K HN 0.247 nan 8.250 nan 0.000 0.502 112 G N 1.737 110.532 108.800 -0.007 0.000 2.596 112 G HA2 -0.231 3.729 3.960 0.000 0.000 0.258 112 G HA3 -0.231 3.729 3.960 0.000 0.000 0.258 112 G C -2.410 172.487 174.900 -0.006 0.000 1.207 112 G CA -0.642 44.454 45.100 -0.006 0.000 0.954 112 G HN 0.133 nan 8.290 nan 0.000 0.551 113 P HA 0.469 nan 4.420 nan 0.000 0.271 113 P C -0.027 177.270 177.300 -0.005 0.000 1.218 113 P CA -0.081 63.016 63.100 -0.005 0.000 0.780 113 P CB 0.370 32.068 31.700 -0.005 0.000 0.901 114 R N 2.051 122.548 120.500 -0.005 0.000 2.438 114 R HA 0.186 4.526 4.340 0.000 0.000 0.287 114 R C 0.146 176.444 176.300 -0.005 0.000 1.077 114 R CA -0.073 56.024 56.100 -0.005 0.000 1.034 114 R CB 0.378 30.676 30.300 -0.004 0.000 0.993 114 R HN 0.372 nan 8.270 nan 0.000 0.459 115 K N 2.155 122.553 120.400 -0.005 0.000 2.457 115 K HA 0.130 4.450 4.320 0.000 0.000 0.226 115 K C -0.651 175.947 176.600 -0.004 0.000 1.114 115 K CA -0.227 56.057 56.287 -0.005 0.000 1.089 115 K CB 1.153 33.650 32.500 -0.005 0.000 1.739 115 K HN 0.452 nan 8.250 nan 0.000 0.473 116 T N 1.686 116.238 114.554 -0.004 0.000 2.831 116 T HA 0.047 4.397 4.350 0.000 0.000 0.291 116 T C 0.476 175.174 174.700 -0.003 0.000 0.981 116 T CA -0.109 61.989 62.100 -0.003 0.000 1.174 116 T CB 0.224 69.090 68.868 -0.003 0.000 0.929 116 T HN 0.071 nan 8.240 nan 0.000 0.532 117 V N 2.026 121.938 119.914 -0.003 0.000 3.093 117 V HA 0.819 4.939 4.120 0.000 0.000 0.320 117 V C 0.685 176.778 176.094 -0.002 0.000 1.093 117 V CA -1.482 60.817 62.300 -0.003 0.000 1.016 117 V CB 1.504 33.325 31.823 -0.003 0.000 1.096 117 V HN 1.008 nan 8.190 nan 0.000 0.452 118 A N 0.292 123.110 122.820 -0.002 0.000 2.280 118 A HA 0.822 5.142 4.320 0.000 0.000 0.268 118 A C 0.739 178.322 177.584 -0.002 0.000 1.111 118 A CA 0.536 52.572 52.037 -0.002 0.000 0.814 118 A CB 0.294 19.293 19.000 -0.002 0.000 1.093 118 A HN 1.259 nan 8.150 nan 0.000 0.498 119 G N -0.808 107.991 108.800 -0.001 0.000 3.259 119 G HA2 0.622 4.582 3.960 0.000 0.000 0.193 119 G HA3 0.622 4.582 3.960 0.000 0.000 0.193 119 G C -0.557 174.343 174.900 -0.001 0.000 1.457 119 G CA 0.119 45.218 45.100 -0.001 0.000 0.771 119 G HN 1.223 nan 8.290 nan 0.000 0.765 120 K N -0.496 119.903 120.400 -0.001 0.000 2.622 120 K HA 0.483 4.803 4.320 0.000 0.000 0.273 120 K C -1.730 174.869 176.600 -0.001 0.000 0.957 120 K CA -0.965 55.321 56.287 -0.001 0.000 0.861 120 K CB 1.520 34.020 32.500 -0.001 0.000 1.405 120 K HN 0.207 nan 8.250 nan 0.000 0.406 121 K N 1.192 121.591 120.400 -0.001 0.000 2.180 121 K HA 0.166 4.486 4.320 0.000 0.000 0.251 121 K C 0.544 177.144 176.600 -0.001 0.000 1.014 121 K CA -0.206 56.081 56.287 -0.001 0.000 0.913 121 K CB 0.468 32.967 32.500 -0.001 0.000 1.008 121 K HN 0.762 nan 8.250 nan 0.000 0.490 122 K N -0.556 119.844 120.400 -0.001 0.000 2.589 122 K HA 0.269 4.589 4.320 0.000 0.000 0.218 122 K C 0.129 176.728 176.600 -0.000 0.000 1.468 122 K CA -0.086 56.200 56.287 -0.000 0.000 1.002 122 K CB 0.329 32.828 32.500 -0.000 0.000 1.200 122 K HN 0.379 nan 8.250 nan 0.000 0.614 123 A N 0.000 122.820 122.820 -0.000 0.000 2.254 123 A HA 0.000 4.320 4.320 0.000 0.000 0.244 123 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 123 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 123 A HN 0.000 nan 8.150 nan 0.000 0.486