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 3i9d_1_P DATA FIRST_RESID 2 DATA SEQUENCE ARIAGVEIPR NKRVDVALTY IYGIGKARAK EALEKTGINP ATRVKDLTEA DATA SEQUENCE EVVRLREYVE NTWKLEGELR AEVAANIKRL MDIGCYRGLR HRRGLPVRGQ DATA SEQUENCE RTRTNARTRK GPRKTVAGKK K 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 0.000 177.605 177.584 0.036 0.000 1.274 2 A CA 0.000 52.055 52.037 0.030 0.000 0.836 2 A CB 0.000 19.014 19.000 0.024 0.000 0.831 3 R N 0.420 120.939 120.500 0.032 0.000 2.288 3 R HA 0.539 4.879 4.340 0.000 0.000 0.330 3 R C 0.123 176.445 176.300 0.037 0.000 1.069 3 R CA 0.302 56.423 56.100 0.034 0.000 0.941 3 R CB -0.410 29.906 30.300 0.027 0.000 0.998 3 R HN 0.574 nan 8.270 nan 0.000 0.452 4 I N 1.281 121.879 120.570 0.047 0.000 3.731 4 I HA 0.404 4.574 4.170 0.000 0.000 0.154 4 I C 0.113 176.264 176.117 0.056 0.000 0.485 4 I CA -0.936 60.395 61.300 0.052 0.000 2.951 4 I CB -1.220 36.819 38.000 0.064 0.000 1.410 4 I HN 0.530 nan 8.210 nan 0.000 0.506 5 A N 1.251 124.114 122.820 0.072 0.000 2.600 5 A HA 0.308 4.628 4.320 0.000 0.000 0.253 5 A C 1.324 178.945 177.584 0.061 0.000 0.997 5 A CA 1.199 53.282 52.037 0.077 0.000 0.820 5 A CB -1.339 17.723 19.000 0.104 0.000 0.888 5 A HN 1.272 nan 8.150 nan 0.000 0.508 6 G N 1.412 110.241 108.800 0.049 0.000 2.634 6 G HA2 -0.281 3.679 3.960 0.000 0.000 0.318 6 G HA3 -0.281 3.679 3.960 0.000 0.000 0.318 6 G C 1.011 175.928 174.900 0.030 0.000 1.207 6 G CA 1.277 46.398 45.100 0.034 0.000 0.987 6 G HN 1.682 nan 8.290 nan 0.000 0.547 7 V N 1.818 121.749 119.914 0.028 0.000 3.368 7 V HA 0.233 4.353 4.120 0.000 0.000 0.255 7 V C 0.346 176.458 176.094 0.030 0.000 1.466 7 V CA 1.057 63.372 62.300 0.025 0.000 1.095 7 V CB 0.688 32.520 31.823 0.016 0.000 0.899 7 V HN 0.673 nan 8.190 nan 0.000 0.440 8 E N 2.707 122.927 120.200 0.034 0.000 2.344 8 E HA 0.413 4.763 4.350 0.000 0.000 0.270 8 E C -0.570 176.064 176.600 0.057 0.000 1.021 8 E CA 0.021 56.446 56.400 0.041 0.000 0.887 8 E CB 1.246 30.970 29.700 0.041 0.000 0.997 8 E HN 0.538 nan 8.360 nan 0.000 0.429 9 I N -0.813 119.792 120.570 0.059 0.000 2.841 9 I HA 0.543 4.713 4.170 0.000 0.000 0.298 9 I C -2.944 173.226 176.117 0.088 0.000 1.304 9 I CA -2.065 59.279 61.300 0.073 0.000 1.019 9 I CB 2.247 40.282 38.000 0.058 0.000 1.282 9 I HN 0.225 nan 8.210 nan 0.000 0.432 10 P HA 0.817 nan 4.420 nan 0.000 0.289 10 P C -1.501 175.857 177.300 0.096 0.000 1.293 10 P CA -0.618 62.575 63.100 0.155 0.000 0.897 10 P CB 2.076 33.933 31.700 0.263 0.000 1.166 11 R N -0.602 119.952 120.500 0.090 0.000 2.789 11 R HA 0.386 4.726 4.340 0.000 0.000 0.279 11 R C -1.404 174.921 176.300 0.041 0.000 1.010 11 R CA -1.096 55.033 56.100 0.049 0.000 0.855 11 R CB 0.084 30.408 30.300 0.041 0.000 1.312 11 R HN 0.517 nan 8.270 nan 0.000 0.479 12 N N 0.877 119.591 118.700 0.024 0.000 3.107 12 N HA -0.153 4.587 4.740 0.000 0.000 0.284 12 N C -1.748 173.769 175.510 0.012 0.000 1.807 12 N CA 1.071 54.132 53.050 0.019 0.000 1.776 12 N CB -0.234 38.268 38.487 0.026 0.000 0.810 12 N HN 0.743 nan 8.380 nan 0.000 0.519 13 K N 1.080 121.481 120.400 0.001 0.000 4.754 13 K HA -0.065 4.255 4.320 0.000 0.000 0.933 13 K C -0.858 175.725 176.600 -0.029 0.000 1.744 13 K CA 0.469 56.751 56.287 -0.008 0.000 1.399 13 K CB -0.215 32.285 32.500 0.000 0.000 2.862 13 K HN 0.782 nan 8.250 nan 0.000 0.194 14 R N 1.213 121.696 120.500 -0.029 0.000 1.200 14 R HA -0.147 4.193 4.340 0.000 0.000 0.419 14 R C 0.263 176.535 176.300 -0.048 0.000 1.345 14 R CA 1.037 57.112 56.100 -0.042 0.000 1.193 14 R CB -0.915 29.349 30.300 -0.061 0.000 3.456 14 R HN 0.336 nan 8.270 nan 0.000 0.497 15 V N 3.050 122.943 119.914 -0.035 0.000 2.599 15 V HA -0.118 4.002 4.120 0.000 0.000 0.245 15 V C 1.828 177.903 176.094 -0.031 0.000 1.046 15 V CA 1.680 63.964 62.300 -0.027 0.000 1.065 15 V CB -0.375 31.440 31.823 -0.013 0.000 0.703 15 V HN 0.896 nan 8.190 nan 0.000 0.464 16 D N 1.031 121.410 120.400 -0.035 0.000 2.103 16 D HA -0.133 4.507 4.640 0.000 0.000 0.199 16 D C 1.848 178.111 176.300 -0.061 0.000 0.978 16 D CA 1.405 55.388 54.000 -0.030 0.000 0.829 16 D CB -0.933 39.855 40.800 -0.021 0.000 0.981 16 D HN 0.319 nan 8.370 nan 0.000 0.464 17 V N 0.901 120.752 119.914 -0.104 0.000 3.078 17 V HA -0.025 4.095 4.120 0.000 0.000 0.265 17 V C 2.622 178.532 176.094 -0.306 0.000 1.122 17 V CA 1.149 63.341 62.300 -0.181 0.000 1.141 17 V CB -1.023 30.680 31.823 -0.200 0.000 0.735 17 V HN 0.356 nan 8.190 nan 0.000 0.498 18 A N 0.552 123.240 122.820 -0.221 0.000 1.930 18 A HA -0.072 4.248 4.320 0.000 0.000 0.217 18 A C 2.059 179.586 177.584 -0.094 0.000 1.175 18 A CA 1.286 53.198 52.037 -0.208 0.000 0.627 18 A CB -0.349 18.599 19.000 -0.086 0.000 0.815 18 A HN 0.403 nan 8.150 nan 0.000 0.443 19 L N 0.167 121.368 121.223 -0.038 0.000 2.191 19 L HA -0.120 4.220 4.340 0.000 0.000 0.212 19 L C 2.545 179.438 176.870 0.038 0.000 1.103 19 L CA 2.155 57.014 54.840 0.032 0.000 0.769 19 L CB -2.362 39.731 42.059 0.057 0.000 0.908 19 L HN 0.351 nan 8.230 nan 0.000 0.438 20 T N -0.827 113.716 114.554 -0.018 0.000 2.665 20 T HA -0.260 4.090 4.350 0.000 0.000 0.268 20 T C 1.825 176.619 174.700 0.157 0.000 1.035 20 T CA 1.310 63.420 62.100 0.017 0.000 1.151 20 T CB -0.527 68.314 68.868 -0.044 0.000 0.862 20 T HN 0.330 nan 8.240 nan 0.000 0.438 21 Y N 0.835 121.138 120.300 0.005 0.000 2.651 21 Y HA 0.019 4.569 4.550 0.000 0.000 0.293 21 Y C 1.007 176.924 175.900 0.028 0.000 1.151 21 Y CA -0.424 57.683 58.100 0.012 0.000 1.362 21 Y CB -0.580 37.892 38.460 0.019 0.000 0.973 21 Y HN 0.249 nan 8.280 nan 0.000 0.561 22 I N -0.748 119.934 120.570 0.186 0.000 2.612 22 I HA 0.002 4.172 4.170 0.000 0.000 0.295 22 I C -0.216 175.969 176.117 0.114 0.000 1.011 22 I CA -0.737 60.652 61.300 0.148 0.000 1.326 22 I CB 0.599 38.678 38.000 0.133 0.000 1.427 22 I HN -0.116 nan 8.210 nan 0.000 0.537 23 Y N 2.659 122.983 120.300 0.040 0.000 2.304 23 Y HA 0.438 4.988 4.550 0.000 0.000 0.328 23 Y C 1.060 176.958 175.900 -0.004 0.000 1.123 23 Y CA 0.772 58.880 58.100 0.012 0.000 1.218 23 Y CB 1.155 39.618 38.460 0.005 0.000 1.207 23 Y HN 0.783 nan 8.280 nan 0.000 0.495 24 G N 4.417 113.159 108.800 -0.096 0.000 2.217 24 G HA2 -0.259 3.701 3.960 0.000 0.000 0.246 24 G HA3 -0.259 3.701 3.960 0.000 0.000 0.246 24 G C -0.154 174.644 174.900 -0.169 0.000 0.990 24 G CA 0.118 45.181 45.100 -0.062 0.000 0.627 24 G HN 0.599 nan 8.290 nan 0.000 0.522 25 I N 1.017 121.521 120.570 -0.110 0.000 2.474 25 I HA 0.681 4.851 4.170 0.000 0.000 0.294 25 I C 0.735 176.798 176.117 -0.090 0.000 1.005 25 I CA -0.322 60.923 61.300 -0.091 0.000 1.113 25 I CB 1.973 39.988 38.000 0.025 0.000 1.289 25 I HN 0.243 nan 8.210 nan 0.000 0.436 26 G N 3.141 111.886 108.800 -0.092 0.000 2.766 26 G HA2 0.285 4.245 3.960 0.000 0.000 0.288 26 G HA3 0.285 4.245 3.960 0.000 0.000 0.288 26 G C 0.079 174.953 174.900 -0.043 0.000 1.408 26 G CA -0.562 44.496 45.100 -0.071 0.000 0.852 26 G HN 0.606 nan 8.290 nan 0.000 0.487 27 K N -0.916 119.463 120.400 -0.035 0.000 2.293 27 K HA -0.148 4.172 4.320 0.000 0.000 0.204 27 K C 2.220 178.812 176.600 -0.014 0.000 1.045 27 K CA 2.224 58.498 56.287 -0.022 0.000 0.933 27 K CB -0.146 32.341 32.500 -0.022 0.000 0.736 27 K HN 0.465 nan 8.250 nan 0.000 0.463 28 A N 0.723 123.526 122.820 -0.028 0.000 1.864 28 A HA -0.000 4.320 4.320 0.000 0.000 0.213 28 A C 1.770 179.355 177.584 0.002 0.000 1.266 28 A CA 0.551 52.576 52.037 -0.020 0.000 0.612 28 A CB -0.299 18.673 19.000 -0.046 0.000 0.940 28 A HN 0.161 nan 8.150 nan 0.000 0.463 29 R N 0.263 120.730 120.500 -0.054 0.000 2.261 29 R HA -0.131 4.209 4.340 0.000 0.000 0.236 29 R C 2.022 178.410 176.300 0.145 0.000 1.141 29 R CA 1.044 57.127 56.100 -0.027 0.000 1.001 29 R CB -0.651 29.498 30.300 -0.251 0.000 0.866 29 R HN 0.556 nan 8.270 nan 0.000 0.468 30 A N 1.495 124.364 122.820 0.081 0.000 1.858 30 A HA -0.133 4.187 4.320 0.000 0.000 0.215 30 A C 2.054 179.697 177.584 0.098 0.000 1.320 30 A CA 1.049 53.142 52.037 0.092 0.000 0.601 30 A CB -0.583 18.439 19.000 0.035 0.000 0.976 30 A HN 0.149 nan 8.150 nan 0.000 0.470 31 K N -0.335 120.099 120.400 0.058 0.000 2.117 31 K HA -0.305 4.015 4.320 0.000 0.000 0.215 31 K C 2.075 178.720 176.600 0.075 0.000 1.053 31 K CA 2.304 58.621 56.287 0.049 0.000 0.935 31 K CB -0.196 32.324 32.500 0.032 0.000 0.719 31 K HN 0.582 nan 8.250 nan 0.000 0.460 32 E N 0.001 120.269 120.200 0.113 0.000 2.085 32 E HA -0.194 4.156 4.350 0.000 0.000 0.194 32 E C 1.625 178.343 176.600 0.196 0.000 0.994 32 E CA 1.431 57.925 56.400 0.157 0.000 0.801 32 E CB -0.177 29.652 29.700 0.215 0.000 0.743 32 E HN 0.469 nan 8.360 nan 0.000 0.453 33 A N 0.694 123.679 122.820 0.275 0.000 2.209 33 A HA 0.009 4.329 4.320 0.000 0.000 0.212 33 A C 2.181 179.815 177.584 0.084 0.000 1.158 33 A CA 0.360 52.587 52.037 0.317 0.000 0.742 33 A CB -0.232 19.048 19.000 0.466 0.000 0.790 33 A HN 0.268 nan 8.150 nan 0.000 0.472 34 L N -1.214 120.040 121.223 0.052 0.000 2.168 34 L HA -0.087 4.253 4.340 0.000 0.000 0.203 34 L C 2.445 179.291 176.870 -0.041 0.000 1.078 34 L CA 1.152 55.993 54.840 0.002 0.000 0.780 34 L CB -0.533 41.534 42.059 0.014 0.000 0.939 34 L HN 0.426 nan 8.230 nan 0.000 0.451 35 E N 0.198 120.377 120.200 -0.036 0.000 2.031 35 E HA -0.243 4.107 4.350 0.000 0.000 0.193 35 E C 2.034 178.572 176.600 -0.103 0.000 0.994 35 E CA 0.941 57.310 56.400 -0.051 0.000 0.800 35 E CB -0.135 29.547 29.700 -0.029 0.000 0.752 35 E HN 0.147 nan 8.360 nan 0.000 0.447 36 K N 0.935 121.236 120.400 -0.164 0.000 2.000 36 K HA -0.208 4.112 4.320 0.000 0.000 0.218 36 K C 2.137 178.556 176.600 -0.302 0.000 1.053 36 K CA 2.270 58.380 56.287 -0.296 0.000 0.946 36 K CB -0.865 31.272 32.500 -0.605 0.000 0.723 36 K HN 0.135 nan 8.250 nan 0.000 0.446 37 T N -0.452 113.903 114.554 -0.331 0.000 2.881 37 T HA -0.014 4.336 4.350 0.000 0.000 0.270 37 T C 0.850 175.478 174.700 -0.120 0.000 1.068 37 T CA 1.379 63.349 62.100 -0.216 0.000 1.131 37 T CB -0.494 68.286 68.868 -0.147 0.000 0.871 37 T HN 0.623 nan 8.240 nan 0.000 0.479 38 G N 1.665 110.405 108.800 -0.101 0.000 2.370 38 G HA2 -0.190 3.770 3.960 0.000 0.000 0.268 38 G HA3 -0.190 3.770 3.960 0.000 0.000 0.268 38 G C -0.220 174.655 174.900 -0.043 0.000 1.122 38 G CA -0.425 44.637 45.100 -0.064 0.000 0.963 38 G HN 0.590 nan 8.290 nan 0.000 0.500 39 I N 0.216 120.765 120.570 -0.035 0.000 2.448 39 I HA 0.217 4.387 4.170 0.000 0.000 0.281 39 I C 0.301 176.408 176.117 -0.016 0.000 1.027 39 I CA -1.212 60.075 61.300 -0.021 0.000 1.111 39 I CB 1.497 39.489 38.000 -0.014 0.000 1.236 39 I HN 0.182 nan 8.210 nan 0.000 0.452 40 N N 8.169 126.861 118.700 -0.014 0.000 2.412 40 N HA 0.050 4.790 4.740 0.000 0.000 0.258 40 N C -1.807 173.697 175.510 -0.010 0.000 1.236 40 N CA -0.787 52.256 53.050 -0.012 0.000 0.882 40 N CB 0.968 39.448 38.487 -0.011 0.000 1.066 40 N HN 0.272 nan 8.380 nan 0.000 0.465 41 P HA -0.025 nan 4.420 nan 0.000 0.216 41 P C 0.778 178.070 177.300 -0.014 0.000 1.153 41 P CA 1.371 64.464 63.100 -0.011 0.000 0.844 41 P CB 0.002 31.696 31.700 -0.009 0.000 0.787 42 A N -0.164 122.649 122.820 -0.012 0.000 1.884 42 A HA -0.175 4.145 4.320 0.000 0.000 0.219 42 A C 1.479 179.056 177.584 -0.011 0.000 1.197 42 A CA 2.336 54.366 52.037 -0.011 0.000 0.637 42 A CB -2.176 16.819 19.000 -0.009 0.000 0.827 42 A HN 0.361 nan 8.150 nan 0.000 0.450 43 T N -1.555 112.993 114.554 -0.010 0.000 2.680 43 T HA 0.379 4.729 4.350 0.000 0.000 0.314 43 T C 0.349 175.042 174.700 -0.010 0.000 1.045 43 T CA -0.588 61.507 62.100 -0.009 0.000 1.025 43 T CB 0.290 69.153 68.868 -0.007 0.000 1.000 43 T HN 0.367 nan 8.240 nan 0.000 0.535 44 R N 0.134 120.629 120.500 -0.008 0.000 2.532 44 R HA 0.385 4.725 4.340 0.000 0.000 0.272 44 R C 0.823 177.119 176.300 -0.005 0.000 1.032 44 R CA -0.824 55.271 56.100 -0.008 0.000 1.089 44 R CB 1.017 31.314 30.300 -0.004 0.000 1.098 44 R HN 0.545 nan 8.270 nan 0.000 0.526 45 V N 2.226 122.136 119.914 -0.005 0.000 3.620 45 V HA -0.013 4.107 4.120 0.000 0.000 0.286 45 V C 1.658 177.756 176.094 0.006 0.000 1.288 45 V CA 1.090 63.390 62.300 0.000 0.000 1.178 45 V CB -0.674 31.149 31.823 -0.001 0.000 0.986 45 V HN 0.696 nan 8.190 nan 0.000 0.431 46 K N 1.148 121.551 120.400 0.004 0.000 2.284 46 K HA 0.071 4.391 4.320 0.000 0.000 0.198 46 K C -0.347 176.256 176.600 0.006 0.000 1.048 46 K CA 1.006 57.297 56.287 0.007 0.000 0.987 46 K CB 0.278 32.782 32.500 0.007 0.000 0.800 46 K HN 0.691 nan 8.250 nan 0.000 0.486 47 D N 1.593 121.995 120.400 0.003 0.000 2.686 47 D HA 0.365 5.005 4.640 0.000 0.000 0.249 47 D C -0.789 175.511 176.300 0.001 0.000 1.260 47 D CA -0.659 53.342 54.000 0.002 0.000 0.910 47 D CB 1.362 42.162 40.800 0.001 0.000 1.323 47 D HN 0.212 nan 8.370 nan 0.000 0.561 48 L N -1.225 119.999 121.223 0.002 0.000 3.481 48 L HA 0.455 4.795 4.340 0.000 0.000 0.267 48 L C -0.856 176.014 176.870 0.001 0.000 0.972 48 L CA -1.064 53.776 54.840 0.000 0.000 1.150 48 L CB 1.021 43.080 42.059 0.001 0.000 1.902 48 L HN 0.221 nan 8.230 nan 0.000 0.561 49 T N 1.993 116.546 114.554 -0.001 0.000 2.809 49 T HA -0.074 4.276 4.350 0.000 0.000 0.283 49 T C 1.349 176.050 174.700 0.001 0.000 1.031 49 T CA 0.776 62.876 62.100 -0.001 0.000 1.135 49 T CB 0.436 69.301 68.868 -0.004 0.000 1.070 49 T HN 0.785 nan 8.240 nan 0.000 0.488 50 E N 1.790 121.991 120.200 0.002 0.000 2.171 50 E HA -0.201 4.149 4.350 0.000 0.000 0.197 50 E C 2.456 179.057 176.600 0.003 0.000 0.997 50 E CA 1.423 57.825 56.400 0.003 0.000 0.810 50 E CB -0.537 29.165 29.700 0.003 0.000 0.738 50 E HN 0.793 nan 8.360 nan 0.000 0.467 51 A N 1.815 124.634 122.820 -0.000 0.000 1.877 51 A HA -0.220 4.100 4.320 0.000 0.000 0.216 51 A C 2.067 179.650 177.584 -0.003 0.000 1.186 51 A CA 1.549 53.584 52.037 -0.003 0.000 0.620 51 A CB -0.498 18.498 19.000 -0.006 0.000 0.822 51 A HN 0.230 nan 8.150 nan 0.000 0.443 52 E N -0.304 119.894 120.200 -0.003 0.000 2.153 52 E HA -0.121 4.229 4.350 0.000 0.000 0.194 52 E C 1.920 178.524 176.600 0.006 0.000 0.988 52 E CA 1.258 57.656 56.400 -0.003 0.000 0.811 52 E CB -0.274 29.424 29.700 -0.005 0.000 0.746 52 E HN 0.446 nan 8.360 nan 0.000 0.466 53 V N 0.741 120.660 119.914 0.009 0.000 2.379 53 V HA -0.164 3.956 4.120 0.000 0.000 0.245 53 V C 2.207 178.312 176.094 0.018 0.000 1.044 53 V CA 1.132 63.441 62.300 0.016 0.000 1.036 53 V CB -0.072 31.759 31.823 0.014 0.000 0.664 53 V HN 0.113 nan 8.190 nan 0.000 0.453 54 V N -0.211 119.711 119.914 0.013 0.000 3.041 54 V HA -0.069 4.051 4.120 0.000 0.000 0.260 54 V C 2.424 178.526 176.094 0.014 0.000 1.105 54 V CA 1.351 63.659 62.300 0.013 0.000 1.125 54 V CB -0.704 31.124 31.823 0.007 0.000 0.730 54 V HN 0.466 nan 8.190 nan 0.000 0.479 55 R N -0.601 119.905 120.500 0.011 0.000 2.055 55 R HA 0.101 4.441 4.340 0.000 0.000 0.221 55 R C 2.242 178.561 176.300 0.031 0.000 1.154 55 R CA 0.661 56.766 56.100 0.008 0.000 0.975 55 R CB -0.508 29.784 30.300 -0.013 0.000 0.869 55 R HN 0.255 nan 8.270 nan 0.000 0.437 56 L N 1.961 123.204 121.223 0.033 0.000 2.127 56 L HA -0.182 4.158 4.340 0.000 0.000 0.211 56 L C 2.378 179.304 176.870 0.093 0.000 1.089 56 L CA 1.713 56.597 54.840 0.074 0.000 0.757 56 L CB -0.669 41.425 42.059 0.059 0.000 0.899 56 L HN 0.089 nan 8.230 nan 0.000 0.434 57 R N 0.683 121.218 120.500 0.059 0.000 2.096 57 R HA -0.220 4.120 4.340 0.000 0.000 0.240 57 R C 2.028 178.351 176.300 0.039 0.000 1.139 57 R CA 2.308 58.436 56.100 0.048 0.000 0.952 57 R CB -0.320 30.000 30.300 0.033 0.000 0.854 57 R HN 0.515 nan 8.270 nan 0.000 0.436 58 E N -1.282 118.940 120.200 0.037 0.000 2.158 58 E HA -0.152 4.198 4.350 0.000 0.000 0.191 58 E C 1.667 178.271 176.600 0.008 0.000 0.982 58 E CA 0.857 57.267 56.400 0.016 0.000 0.823 58 E CB -0.310 29.401 29.700 0.017 0.000 0.766 58 E HN 0.333 nan 8.360 nan 0.000 0.468 59 Y N 1.970 122.209 120.300 -0.102 0.000 2.070 59 Y HA -0.292 4.258 4.550 0.000 0.000 0.280 59 Y C 2.104 177.844 175.900 -0.266 0.000 1.148 59 Y CA 1.256 59.252 58.100 -0.174 0.000 1.125 59 Y CB -0.626 37.753 38.460 -0.135 0.000 0.975 59 Y HN -0.195 nan 8.280 nan 0.000 0.492 60 V N 0.774 120.601 119.914 -0.145 0.000 2.214 60 V HA -0.353 3.767 4.120 0.000 0.000 0.244 60 V C 2.287 178.271 176.094 -0.184 0.000 1.045 60 V CA 2.415 64.616 62.300 -0.165 0.000 0.993 60 V CB -0.939 30.936 31.823 0.088 0.000 0.633 60 V HN 0.401 nan 8.190 nan 0.000 0.449 61 E N 0.261 120.430 120.200 -0.052 0.000 2.147 61 E HA -0.289 4.061 4.350 0.000 0.000 0.199 61 E C 1.970 178.520 176.600 -0.083 0.000 1.005 61 E CA 1.976 58.362 56.400 -0.024 0.000 0.810 61 E CB -0.272 29.428 29.700 -0.000 0.000 0.736 61 E HN 0.685 nan 8.360 nan 0.000 0.460 62 N N -0.588 118.014 118.700 -0.163 0.000 2.278 62 N HA -0.049 4.691 4.740 0.000 0.000 0.181 62 N C 1.697 177.037 175.510 -0.284 0.000 1.023 62 N CA 1.262 54.208 53.050 -0.172 0.000 0.862 62 N CB -0.252 38.156 38.487 -0.131 0.000 1.003 62 N HN -0.043 nan 8.380 nan 0.000 0.431 63 T N -0.026 114.181 114.554 -0.579 0.000 2.822 63 T HA -0.103 4.247 4.350 0.000 0.000 0.270 63 T C -0.320 174.069 174.700 -0.519 0.000 1.064 63 T CA 1.314 62.928 62.100 -0.810 0.000 1.131 63 T CB -0.310 67.555 68.868 -1.671 0.000 0.858 63 T HN 0.490 nan 8.240 nan 0.000 0.483 64 W N 0.363 121.593 121.300 -0.118 0.000 3.298 64 W HA 0.508 5.168 4.660 0.000 0.000 0.302 64 W C -1.589 174.905 176.519 -0.041 0.000 1.255 64 W CA -2.423 54.880 57.345 -0.070 0.000 1.196 64 W CB 0.312 29.730 29.460 -0.072 0.000 1.364 64 W HN -0.128 nan 8.180 nan 0.000 0.566 65 K N 1.682 122.241 120.400 0.265 0.000 2.326 65 K HA 0.604 4.924 4.320 0.000 0.000 0.275 65 K C -0.416 176.283 176.600 0.165 0.000 1.018 65 K CA -0.072 56.314 56.287 0.165 0.000 0.962 65 K CB 0.790 33.347 32.500 0.096 0.000 0.953 65 K HN 0.579 nan 8.250 nan 0.000 0.475 66 L N -0.524 120.787 121.223 0.146 0.000 2.833 66 L HA 0.399 4.739 4.340 0.000 0.000 0.241 66 L C 1.190 178.132 176.870 0.122 0.000 1.584 66 L CA -0.607 54.324 54.840 0.152 0.000 1.637 66 L CB -0.608 41.560 42.059 0.181 0.000 1.875 66 L HN 0.701 nan 8.230 nan 0.000 0.540 67 E N 0.760 121.057 120.200 0.162 0.000 2.434 67 E HA -0.361 3.989 4.350 0.000 0.000 0.245 67 E C 1.538 178.087 176.600 -0.085 0.000 1.097 67 E CA 2.497 58.908 56.400 0.019 0.000 1.123 67 E CB -0.952 28.788 29.700 0.066 0.000 0.977 67 E HN 0.808 nan 8.360 nan 0.000 0.480 68 G N 1.100 109.891 108.800 -0.015 0.000 2.981 68 G HA2 -0.366 3.594 3.960 0.000 0.000 0.199 68 G HA3 -0.366 3.594 3.960 0.000 0.000 0.199 68 G C 1.318 176.193 174.900 -0.042 0.000 1.434 68 G CA 1.251 46.335 45.100 -0.026 0.000 0.800 68 G HN 0.334 nan 8.290 nan 0.000 0.702 69 E N -0.337 119.857 120.200 -0.010 0.000 2.002 69 E HA -0.164 4.186 4.350 0.000 0.000 0.205 69 E C 2.397 178.980 176.600 -0.028 0.000 1.020 69 E CA 1.057 57.450 56.400 -0.011 0.000 0.856 69 E CB -0.644 29.064 29.700 0.014 0.000 0.788 69 E HN 0.145 nan 8.360 nan 0.000 0.477 70 L N 0.237 121.464 121.223 0.007 0.000 2.490 70 L HA -0.446 3.894 4.340 0.000 0.000 0.232 70 L C 2.245 179.101 176.870 -0.023 0.000 1.147 70 L CA 2.962 57.820 54.840 0.030 0.000 0.825 70 L CB -1.385 40.742 42.059 0.113 0.000 0.992 70 L HN 0.378 nan 8.230 nan 0.000 0.425 71 R N -1.590 118.818 120.500 -0.155 0.000 2.073 71 R HA -0.007 4.333 4.340 0.000 0.000 0.229 71 R C 2.087 178.328 176.300 -0.098 0.000 1.120 71 R CA 1.196 57.191 56.100 -0.176 0.000 0.967 71 R CB -0.357 29.741 30.300 -0.337 0.000 0.862 71 R HN 0.624 nan 8.270 nan 0.000 0.436 72 A N 1.133 123.902 122.820 -0.085 0.000 2.019 72 A HA -0.221 4.099 4.320 0.000 0.000 0.219 72 A C 1.991 179.556 177.584 -0.031 0.000 1.164 72 A CA 1.531 53.536 52.037 -0.053 0.000 0.644 72 A CB -0.304 18.669 19.000 -0.044 0.000 0.805 72 A HN 0.459 nan 8.150 nan 0.000 0.449 73 E N -0.278 119.908 120.200 -0.022 0.000 2.022 73 E HA -0.083 4.267 4.350 0.000 0.000 0.190 73 E C 1.804 178.402 176.600 -0.003 0.000 0.973 73 E CA 1.152 57.548 56.400 -0.006 0.000 0.816 73 E CB -0.219 29.484 29.700 0.005 0.000 0.781 73 E HN 0.173 nan 8.360 nan 0.000 0.456 74 V N 1.824 121.739 119.914 0.001 0.000 2.370 74 V HA -0.340 3.780 4.120 0.000 0.000 0.252 74 V C 2.531 178.619 176.094 -0.009 0.000 1.068 74 V CA 2.143 64.447 62.300 0.005 0.000 1.061 74 V CB -0.971 30.863 31.823 0.018 0.000 0.656 74 V HN 0.518 nan 8.190 nan 0.000 0.455 75 A N -0.457 122.349 122.820 -0.024 0.000 1.929 75 A HA 0.054 4.374 4.320 0.000 0.000 0.216 75 A C 2.413 179.986 177.584 -0.018 0.000 1.176 75 A CA 1.711 53.728 52.037 -0.034 0.000 0.628 75 A CB -0.634 18.340 19.000 -0.044 0.000 0.816 75 A HN 0.570 nan 8.150 nan 0.000 0.444 76 A N 0.354 123.167 122.820 -0.013 0.000 1.902 76 A HA -0.181 4.139 4.320 0.000 0.000 0.217 76 A C 1.912 179.500 177.584 0.006 0.000 1.181 76 A CA 1.952 53.986 52.037 -0.005 0.000 0.623 76 A CB -0.737 18.260 19.000 -0.005 0.000 0.818 76 A HN 0.544 nan 8.150 nan 0.000 0.443 77 N N 0.295 119.001 118.700 0.010 0.000 2.002 77 N HA -0.191 4.549 4.740 0.000 0.000 0.199 77 N C 1.539 177.070 175.510 0.035 0.000 1.060 77 N CA 2.127 55.190 53.050 0.021 0.000 0.867 77 N CB -0.552 37.950 38.487 0.024 0.000 1.069 77 N HN 0.490 nan 8.380 nan 0.000 0.430 78 I N 0.915 121.512 120.570 0.045 0.000 2.191 78 I HA -0.414 3.756 4.170 0.000 0.000 0.248 78 I C 2.297 178.461 176.117 0.079 0.000 1.061 78 I CA 1.461 62.817 61.300 0.093 0.000 1.329 78 I CB -0.479 37.540 38.000 0.032 0.000 1.024 78 I HN 0.338 nan 8.210 nan 0.000 0.423 79 K N 1.270 121.693 120.400 0.038 0.000 2.160 79 K HA -0.260 4.060 4.320 0.000 0.000 0.206 79 K C 2.307 178.924 176.600 0.028 0.000 1.047 79 K CA 1.628 57.931 56.287 0.028 0.000 0.930 79 K CB -0.135 32.373 32.500 0.013 0.000 0.720 79 K HN 0.277 nan 8.250 nan 0.000 0.450 80 R N 0.606 121.123 120.500 0.029 0.000 2.062 80 R HA -0.058 4.282 4.340 0.000 0.000 0.229 80 R C 2.417 178.729 176.300 0.022 0.000 1.128 80 R CA 1.215 57.328 56.100 0.022 0.000 0.960 80 R CB -0.260 30.052 30.300 0.020 0.000 0.855 80 R HN 0.210 nan 8.270 nan 0.000 0.432 81 L N 0.470 121.711 121.223 0.029 0.000 2.013 81 L HA -0.214 4.127 4.340 0.000 0.000 0.212 81 L C 1.875 178.745 176.870 0.001 0.000 1.073 81 L CA 1.262 56.105 54.840 0.006 0.000 0.753 81 L CB -0.361 41.695 42.059 -0.005 0.000 0.890 81 L HN 0.310 nan 8.230 nan 0.000 0.432 82 M N -0.502 119.115 119.600 0.027 0.000 1.703 82 M HA -0.028 4.452 4.480 0.000 0.000 0.160 82 M C 0.308 176.618 176.300 0.016 0.000 1.205 82 M CA 0.060 55.373 55.300 0.023 0.000 0.775 82 M CB -0.058 32.567 32.600 0.042 0.000 1.051 82 M HN 0.010 nan 8.290 nan 0.000 0.417 83 D N 0.433 120.842 120.400 0.015 0.000 2.861 83 D HA -0.210 4.430 4.640 0.000 0.000 0.216 83 D C -0.120 176.186 176.300 0.011 0.000 1.220 83 D CA 0.485 54.493 54.000 0.012 0.000 0.602 83 D CB -0.733 40.074 40.800 0.011 0.000 1.007 83 D HN 0.401 nan 8.370 nan 0.000 0.400 84 I N -2.294 118.283 120.570 0.011 0.000 4.505 84 I HA 0.297 4.467 4.170 0.000 0.000 0.294 84 I C 1.444 177.567 176.117 0.011 0.000 1.144 84 I CA 1.234 62.540 61.300 0.010 0.000 1.325 84 I CB 0.724 38.730 38.000 0.010 0.000 1.663 84 I HN 0.200 nan 8.210 nan 0.000 0.454 85 G N 0.892 109.700 108.800 0.013 0.000 2.165 85 G HA2 -0.087 3.873 3.960 0.000 0.000 0.144 85 G HA3 -0.087 3.873 3.960 0.000 0.000 0.144 85 G C -0.001 174.914 174.900 0.026 0.000 1.049 85 G CA -0.078 45.032 45.100 0.018 0.000 0.741 85 G HN 0.540 nan 8.290 nan 0.000 0.493 86 C N -0.247 119.065 119.300 0.020 0.000 2.365 86 C HA 0.754 5.214 4.460 0.000 0.000 0.349 86 C C 1.797 176.813 174.990 0.044 0.000 1.191 86 C CA -0.443 58.593 59.018 0.031 0.000 2.114 86 C CB 0.724 28.467 27.740 0.004 0.000 2.367 86 C HN 0.521 nan 8.230 nan 0.000 0.530 87 Y N 3.026 123.295 120.300 -0.052 0.000 2.153 87 Y HA 0.067 4.617 4.550 -0.000 0.000 0.289 87 Y C 2.517 178.353 175.900 -0.107 0.000 1.127 87 Y CA 1.905 59.968 58.100 -0.062 0.000 1.131 87 Y CB -0.380 38.052 38.460 -0.046 0.000 0.995 87 Y HN 0.741 nan 8.280 nan 0.000 0.505 88 R N 0.828 121.208 120.500 -0.199 0.000 2.303 88 R HA -0.115 4.225 4.340 0.000 0.000 0.225 88 R C 1.849 177.837 176.300 -0.520 0.000 1.114 88 R CA 1.162 57.045 56.100 -0.362 0.000 1.007 88 R CB -0.871 29.338 30.300 -0.152 0.000 0.861 88 R HN 0.616 nan 8.270 nan 0.000 0.471 89 G N 0.407 109.005 108.800 -0.337 0.000 2.570 89 G HA2 -0.103 3.857 3.960 0.000 0.000 0.209 89 G HA3 -0.103 3.857 3.960 0.000 0.000 0.209 89 G C 1.297 176.067 174.900 -0.217 0.000 1.168 89 G CA 0.318 45.250 45.100 -0.280 0.000 0.831 89 G HN 0.334 nan 8.290 nan 0.000 0.564 90 L N -0.344 120.786 121.223 -0.155 0.000 2.362 90 L HA 0.256 4.596 4.340 0.000 0.000 0.219 90 L C 2.118 178.913 176.870 -0.126 0.000 1.134 90 L CA 0.844 55.633 54.840 -0.086 0.000 0.807 90 L CB -0.658 41.388 42.059 -0.022 0.000 0.927 90 L HN -0.088 nan 8.230 nan 0.000 0.447 91 R N -0.130 120.195 120.500 -0.292 0.000 2.280 91 R HA -0.017 4.324 4.340 0.000 0.000 0.207 91 R C 1.596 177.865 176.300 -0.052 0.000 1.043 91 R CA 1.090 57.033 56.100 -0.262 0.000 1.006 91 R CB -0.824 29.187 30.300 -0.482 0.000 0.885 91 R HN 0.678 nan 8.270 nan 0.000 0.467 92 H N -0.939 118.065 119.070 -0.110 0.000 2.563 92 H HA 0.172 4.728 4.556 0.000 0.000 0.264 92 H C 1.603 176.902 175.328 -0.048 0.000 0.957 92 H CA 0.015 56.022 56.048 -0.070 0.000 1.173 92 H CB 0.529 30.255 29.762 -0.060 0.000 1.420 92 H HN 0.048 nan 8.280 nan 0.000 0.551 93 R N 0.136 120.677 120.500 0.067 0.000 2.112 93 R HA 0.052 4.392 4.340 0.000 0.000 0.216 93 R C 1.329 177.641 176.300 0.020 0.000 1.080 93 R CA 0.480 56.600 56.100 0.033 0.000 0.996 93 R CB 0.309 30.619 30.300 0.017 0.000 0.902 93 R HN -0.056 nan 8.270 nan 0.000 0.449 94 R N 0.158 120.666 120.500 0.013 0.000 2.391 94 R HA 0.171 4.511 4.340 0.000 0.000 0.249 94 R C 0.131 176.437 176.300 0.011 0.000 0.957 94 R CA 0.030 56.135 56.100 0.009 0.000 1.093 94 R CB 0.089 30.392 30.300 0.005 0.000 1.156 94 R HN 0.332 nan 8.270 nan 0.000 0.526 95 G N 1.179 109.990 108.800 0.019 0.000 2.441 95 G HA2 -0.276 3.684 3.960 0.000 0.000 0.298 95 G HA3 -0.276 3.684 3.960 0.000 0.000 0.298 95 G C -0.199 174.709 174.900 0.014 0.000 0.949 95 G CA 0.568 45.678 45.100 0.016 0.000 1.072 95 G HN 0.250 nan 8.290 nan 0.000 0.512 96 L N 0.027 121.260 121.223 0.017 0.000 2.319 96 L HA 0.559 4.899 4.340 0.000 0.000 0.267 96 L C -1.721 175.155 176.870 0.010 0.000 1.011 96 L CA -2.677 52.167 54.840 0.008 0.000 0.818 96 L CB 2.095 44.153 42.059 -0.001 0.000 1.316 96 L HN -0.064 nan 8.230 nan 0.000 0.432 97 P HA -0.026 nan 4.420 nan 0.000 0.265 97 P C -0.226 177.066 177.300 -0.013 0.000 1.193 97 P CA 0.050 63.156 63.100 0.011 0.000 0.765 97 P CB 0.959 32.667 31.700 0.014 0.000 0.823 98 V N 4.439 124.348 119.914 -0.009 0.000 2.894 98 V HA 0.267 4.387 4.120 0.000 0.000 0.373 98 V C 1.028 177.109 176.094 -0.021 0.000 1.286 98 V CA 0.154 62.411 62.300 -0.071 0.000 1.331 98 V CB -1.058 30.702 31.823 -0.105 0.000 1.415 98 V HN 0.566 nan 8.190 nan 0.000 0.585 99 R N 0.607 121.113 120.500 0.010 0.000 2.570 99 R HA 0.461 4.801 4.340 0.000 0.000 0.246 99 R C 1.012 177.333 176.300 0.036 0.000 1.417 99 R CA 0.220 56.335 56.100 0.025 0.000 1.525 99 R CB 1.264 31.576 30.300 0.020 0.000 1.403 99 R HN 0.514 nan 8.270 nan 0.000 0.754 100 G N 1.349 110.183 108.800 0.057 0.000 2.687 100 G HA2 -0.447 3.513 3.960 0.000 0.000 0.303 100 G HA3 -0.447 3.513 3.960 0.000 0.000 0.303 100 G C -0.100 174.827 174.900 0.044 0.000 1.209 100 G CA 0.522 45.656 45.100 0.056 0.000 0.968 100 G HN 0.487 nan 8.290 nan 0.000 0.549 101 Q N -1.043 118.776 119.800 0.031 0.000 0.461 101 Q HA -0.178 4.162 4.340 0.000 0.000 0.354 101 Q C 0.462 176.477 176.000 0.026 0.000 1.083 101 Q CA 2.093 57.910 55.803 0.024 0.000 0.268 101 Q CB -0.274 28.477 28.738 0.021 0.000 5.584 101 Q HN 1.354 nan 8.270 nan 0.000 0.327 102 R N -0.749 119.764 120.500 0.021 0.000 2.409 102 R HA 0.508 4.848 4.340 0.000 0.000 0.313 102 R C 0.393 176.704 176.300 0.020 0.000 0.953 102 R CA -0.075 56.038 56.100 0.021 0.000 0.849 102 R CB 1.065 31.374 30.300 0.015 0.000 1.171 102 R HN 0.709 nan 8.270 nan 0.000 0.458 103 T N -0.600 113.968 114.554 0.024 0.000 3.118 103 T HA -0.087 4.263 4.350 0.000 0.000 0.260 103 T C 1.554 176.264 174.700 0.017 0.000 1.139 103 T CA 0.497 62.609 62.100 0.021 0.000 1.085 103 T CB -0.100 68.784 68.868 0.027 0.000 0.934 103 T HN 0.685 nan 8.240 nan 0.000 0.518 104 R N 1.932 122.441 120.500 0.015 0.000 2.189 104 R HA -0.009 4.331 4.340 0.000 0.000 0.223 104 R C 1.063 177.369 176.300 0.010 0.000 1.092 104 R CA 1.448 57.555 56.100 0.012 0.000 0.989 104 R CB -0.082 30.224 30.300 0.011 0.000 0.876 104 R HN 0.662 nan 8.270 nan 0.000 0.457 105 T N -3.824 110.736 114.554 0.010 0.000 2.584 105 T HA 0.130 4.480 4.350 0.000 0.000 0.273 105 T C -0.802 173.903 174.700 0.008 0.000 0.978 105 T CA -0.701 61.404 62.100 0.008 0.000 1.159 105 T CB 0.082 68.954 68.868 0.007 0.000 1.556 105 T HN 0.127 nan 8.240 nan 0.000 0.472 106 N N 1.250 119.954 118.700 0.006 0.000 2.972 106 N HA 0.103 4.843 4.740 0.000 0.000 0.295 106 N C 0.626 176.140 175.510 0.006 0.000 1.162 106 N CA 0.816 53.869 53.050 0.005 0.000 0.895 106 N CB -0.478 38.012 38.487 0.005 0.000 1.022 106 N HN 0.822 nan 8.380 nan 0.000 0.610 107 A N 1.321 124.145 122.820 0.006 0.000 2.074 107 A HA 0.144 4.464 4.320 0.000 0.000 0.200 107 A C 1.739 179.326 177.584 0.004 0.000 1.335 107 A CA -0.051 51.990 52.037 0.007 0.000 0.922 107 A CB 0.356 19.361 19.000 0.009 0.000 0.972 107 A HN 0.278 nan 8.150 nan 0.000 0.475 108 R N 0.302 120.804 120.500 0.003 0.000 2.324 108 R HA -0.311 4.029 4.340 0.000 0.000 0.178 108 R C 1.854 178.154 176.300 -0.000 0.000 0.964 108 R CA 2.583 58.684 56.100 0.001 0.000 0.234 108 R CB -2.272 28.028 30.300 0.001 0.000 0.616 108 R HN 0.536 nan 8.270 nan 0.000 0.229 109 T N 0.286 114.840 114.554 -0.001 0.000 2.522 109 T HA -0.305 4.045 4.350 0.000 0.000 0.253 109 T C 1.853 176.551 174.700 -0.004 0.000 1.218 109 T CA 2.602 64.700 62.100 -0.003 0.000 1.155 109 T CB -0.334 68.532 68.868 -0.003 0.000 0.855 109 T HN 0.493 nan 8.240 nan 0.000 0.435 110 R N 0.915 121.413 120.500 -0.002 0.000 2.300 110 R HA 0.205 4.545 4.340 0.000 0.000 0.199 110 R C 1.981 178.280 176.300 -0.001 0.000 0.920 110 R CA 0.652 56.750 56.100 -0.004 0.000 1.046 110 R CB 0.077 30.377 30.300 0.000 0.000 0.984 110 R HN 0.263 nan 8.270 nan 0.000 0.493 111 K N -0.092 120.309 120.400 0.000 0.000 2.374 111 K HA 0.154 4.474 4.320 0.000 0.000 0.196 111 K C -0.394 176.206 176.600 0.000 0.000 1.023 111 K CA 0.561 56.849 56.287 0.002 0.000 1.103 111 K CB 0.544 33.047 32.500 0.004 0.000 0.848 111 K HN 0.302 nan 8.250 nan 0.000 0.528 112 G N 1.934 110.733 108.800 -0.002 0.000 2.733 112 G HA2 -0.186 3.774 3.960 0.000 0.000 0.686 112 G HA3 -0.186 3.774 3.960 0.000 0.000 0.686 112 G C -2.694 172.205 174.900 -0.002 0.000 1.373 112 G CA -1.011 44.088 45.100 -0.003 0.000 0.838 112 G HN 0.074 nan 8.290 nan 0.000 0.588 113 P HA 0.219 nan 4.420 nan 0.000 0.269 113 P C 0.471 177.770 177.300 -0.000 0.000 1.211 113 P CA 0.049 63.148 63.100 -0.001 0.000 0.781 113 P CB 0.280 31.979 31.700 -0.002 0.000 0.877 114 R N 0.835 121.335 120.500 0.000 0.000 2.491 114 R HA 0.313 4.653 4.340 0.000 0.000 0.283 114 R C -0.503 175.798 176.300 0.001 0.000 1.072 114 R CA -0.339 55.761 56.100 0.001 0.000 1.048 114 R CB -0.055 30.246 30.300 0.001 0.000 0.983 114 R HN 0.176 nan 8.270 nan 0.000 0.450 115 K N 2.615 123.016 120.400 0.001 0.000 2.385 115 K HA 0.135 4.455 4.320 0.000 0.000 0.229 115 K C -0.714 175.887 176.600 0.002 0.000 1.089 115 K CA -0.179 56.109 56.287 0.001 0.000 1.060 115 K CB 1.081 33.582 32.500 0.001 0.000 1.698 115 K HN 0.646 nan 8.250 nan 0.000 0.469 116 T N -0.567 113.988 114.554 0.001 0.000 2.923 116 T HA 0.116 4.466 4.350 0.000 0.000 0.320 116 T C 0.330 175.031 174.700 0.002 0.000 1.074 116 T CA -0.410 61.691 62.100 0.002 0.000 1.131 116 T CB 0.666 69.535 68.868 0.001 0.000 1.058 116 T HN 0.222 nan 8.240 nan 0.000 0.535 117 V N 0.641 120.557 119.914 0.002 0.000 3.282 117 V HA 0.578 4.698 4.120 0.000 0.000 0.295 117 V C 0.804 176.899 176.094 0.002 0.000 1.451 117 V CA 0.131 62.432 62.300 0.002 0.000 1.062 117 V CB 1.065 32.889 31.823 0.002 0.000 1.128 117 V HN 1.336 nan 8.190 nan 0.000 0.456 118 A N 2.208 125.029 122.820 0.002 0.000 3.315 118 A HA -0.160 4.160 4.320 0.000 0.000 0.311 118 A C 2.266 179.851 177.584 0.002 0.000 2.852 118 A CA 4.065 56.103 52.037 0.002 0.000 0.940 118 A CB -1.855 17.146 19.000 0.002 0.000 0.861 118 A HN 3.107 nan 8.150 nan 0.000 0.392 119 G N -3.537 105.264 108.800 0.002 0.000 2.144 119 G HA2 -0.155 3.805 3.960 0.000 0.000 0.218 119 G HA3 -0.155 3.805 3.960 0.000 0.000 0.218 119 G C 0.108 175.009 174.900 0.002 0.000 0.988 119 G CA 0.993 46.094 45.100 0.002 0.000 0.659 119 G HN 0.921 nan 8.290 nan 0.000 0.522 120 K N 0.567 120.968 120.400 0.002 0.000 2.505 120 K HA 0.217 4.537 4.320 0.000 0.000 0.272 120 K C 0.902 177.503 176.600 0.002 0.000 0.963 120 K CA 0.794 57.082 56.287 0.002 0.000 0.932 120 K CB 0.083 32.584 32.500 0.002 0.000 0.924 120 K HN 0.562 nan 8.250 nan 0.000 0.520 121 K N -0.609 119.792 120.400 0.001 0.000 5.099 121 K HA -0.124 4.196 4.320 0.000 0.000 0.704 121 K C -0.695 175.905 176.600 0.001 0.000 2.391 121 K CA 0.223 56.511 56.287 0.001 0.000 1.857 121 K CB -0.812 31.689 32.500 0.001 0.000 3.037 121 K HN 0.813 nan 8.250 nan 0.000 0.160 122 K N 0.000 120.401 120.400 0.001 0.000 2.780 122 K HA 0.000 4.320 4.320 0.000 0.000 0.191 122 K CA 0.000 56.288 56.287 0.001 0.000 0.838 122 K CB 0.000 32.501 32.500 0.001 0.000 1.064 122 K HN 0.000 nan 8.250 nan 0.000 0.543