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 2gyb_1_M DATA FIRST_RESID 1 DATA SEQUENCE ARIAGINIPD HKHAVIALTS IYGVGKTRSK AILAAAGIAE DVKISELSEG DATA SEQUENCE QIDTLRDEVA KFVVEGDLRR EISMSIKRLM DLGCYRGLRH RRGLPVRGQR DATA SEQUENCE TKTNARTRKG PRKPI 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.590 177.584 0.010 0.000 1.274 1 A CA 0.000 52.043 52.037 0.009 0.000 0.836 1 A CB 0.000 19.005 19.000 0.008 0.000 0.831 2 R N -0.085 120.420 120.500 0.010 0.000 2.570 2 R HA 0.567 4.907 4.340 0.000 0.000 0.277 2 R C 0.366 176.673 176.300 0.011 0.000 1.039 2 R CA 0.876 56.983 56.100 0.011 0.000 1.065 2 R CB -0.132 30.174 30.300 0.011 0.000 0.964 2 R HN 0.631 nan 8.270 nan 0.000 0.428 3 I N -0.410 120.169 120.570 0.015 0.000 3.194 3 I HA 0.270 4.440 4.170 0.000 0.000 0.281 3 I C 0.792 176.922 176.117 0.022 0.000 0.940 3 I CA 0.169 61.477 61.300 0.014 0.000 2.252 3 I CB -0.267 37.739 38.000 0.010 0.000 1.665 3 I HN 0.596 nan 8.210 nan 0.000 0.450 4 A N 0.693 123.531 122.820 0.030 0.000 3.711 4 A HA 0.601 4.921 4.320 0.000 0.000 0.185 4 A C 0.921 178.531 177.584 0.043 0.000 1.697 4 A CA 0.461 52.525 52.037 0.044 0.000 1.787 4 A CB -1.214 17.824 19.000 0.064 0.000 1.545 4 A HN 0.336 nan 8.150 nan 0.000 0.553 5 G N 0.333 109.166 108.800 0.055 0.000 2.778 5 G HA2 0.439 4.399 3.960 0.000 0.000 0.287 5 G HA3 0.439 4.399 3.960 0.000 0.000 0.287 5 G C 0.131 175.052 174.900 0.035 0.000 0.747 5 G CA -0.105 45.023 45.100 0.046 0.000 1.961 5 G HN 0.688 nan 8.290 nan 0.000 0.539 6 I N 0.790 121.376 120.570 0.026 0.000 4.803 6 I HA -0.299 3.871 4.170 0.000 0.000 0.126 6 I C -0.281 175.849 176.117 0.022 0.000 1.178 6 I CA 0.547 61.858 61.300 0.020 0.000 2.663 6 I CB -1.264 36.745 38.000 0.014 0.000 1.913 6 I HN 0.769 nan 8.210 nan 0.000 0.326 7 N N 6.686 125.399 118.700 0.022 0.000 2.258 7 N HA 0.769 5.509 4.740 0.000 0.000 0.299 7 N C -0.688 174.833 175.510 0.018 0.000 1.047 7 N CA -0.980 52.084 53.050 0.023 0.000 0.814 7 N CB 1.750 40.255 38.487 0.030 0.000 1.413 7 N HN 0.376 nan 8.380 nan 0.000 0.478 8 I N 0.855 121.435 120.570 0.017 0.000 2.859 8 I HA 0.267 4.437 4.170 0.000 0.000 0.296 8 I C -2.175 173.952 176.117 0.016 0.000 1.300 8 I CA -1.497 59.811 61.300 0.014 0.000 1.020 8 I CB 1.011 39.017 38.000 0.011 0.000 1.823 8 I HN 0.404 nan 8.210 nan 0.000 0.599 9 P HA 0.113 nan 4.420 nan 0.000 0.260 9 P C -1.005 176.306 177.300 0.019 0.000 1.651 9 P CA 0.041 63.151 63.100 0.017 0.000 1.139 9 P CB 0.154 31.862 31.700 0.014 0.000 1.756 10 D N 1.138 121.555 120.400 0.029 0.000 2.217 10 D HA 0.094 4.734 4.640 0.000 0.000 0.248 10 D C 0.216 176.574 176.300 0.097 0.000 1.008 10 D CA -0.872 53.157 54.000 0.049 0.000 0.914 10 D CB 0.554 41.379 40.800 0.041 0.000 1.182 10 D HN 0.263 nan 8.370 nan 0.000 0.451 11 H N -0.490 118.552 119.070 -0.047 0.000 2.677 11 H HA -0.180 4.376 4.556 0.000 0.000 0.321 11 H C -1.144 174.117 175.328 -0.112 0.000 1.171 11 H CA 1.160 57.164 56.048 -0.072 0.000 1.139 11 H CB -0.929 28.799 29.762 -0.057 0.000 1.515 11 H HN 0.432 nan 8.280 nan 0.000 0.423 12 K N 0.068 120.369 120.400 -0.165 0.000 2.509 12 K HA 0.348 4.668 4.320 0.000 0.000 0.266 12 K C -0.522 175.941 176.600 -0.227 0.000 0.987 12 K CA -1.142 55.017 56.287 -0.213 0.000 0.868 12 K CB 1.539 33.998 32.500 -0.068 0.000 1.421 12 K HN 0.147 nan 8.250 nan 0.000 0.444 13 H N 0.307 119.343 119.070 -0.057 0.000 2.629 13 H HA 0.073 4.629 4.556 0.000 0.000 0.357 13 H C 0.977 176.285 175.328 -0.033 0.000 1.121 13 H CA 0.380 56.399 56.048 -0.048 0.000 1.406 13 H CB 1.538 31.274 29.762 -0.043 0.000 1.456 13 H HN 0.897 nan 8.280 nan 0.000 0.579 14 A N 3.719 126.601 122.820 0.103 0.000 2.093 14 A HA -0.164 4.156 4.320 0.000 0.000 0.222 14 A C 2.223 179.827 177.584 0.033 0.000 1.162 14 A CA 1.665 53.728 52.037 0.044 0.000 0.655 14 A CB -0.607 18.410 19.000 0.028 0.000 0.805 14 A HN 0.477 nan 8.150 nan 0.000 0.461 15 V N 0.019 119.963 119.914 0.050 0.000 2.251 15 V HA -0.187 3.933 4.120 0.000 0.000 0.233 15 V C 2.308 178.415 176.094 0.022 0.000 1.041 15 V CA 1.477 63.790 62.300 0.022 0.000 1.000 15 V CB -0.741 31.089 31.823 0.011 0.000 0.643 15 V HN 0.604 nan 8.190 nan 0.000 0.460 16 I N 1.006 121.601 120.570 0.042 0.000 2.423 16 I HA -0.206 3.964 4.170 0.000 0.000 0.254 16 I C 2.421 178.552 176.117 0.024 0.000 1.151 16 I CA 1.879 63.198 61.300 0.032 0.000 1.421 16 I CB -1.018 37.009 38.000 0.045 0.000 1.079 16 I HN 0.382 nan 8.210 nan 0.000 0.431 17 A N 0.809 123.644 122.820 0.025 0.000 2.042 17 A HA -0.204 4.116 4.320 0.000 0.000 0.222 17 A C 2.192 179.782 177.584 0.009 0.000 1.167 17 A CA 1.724 53.770 52.037 0.014 0.000 0.649 17 A CB -0.573 18.433 19.000 0.010 0.000 0.809 17 A HN 0.587 nan 8.150 nan 0.000 0.457 18 L N -2.034 119.190 121.223 0.003 0.000 2.515 18 L HA 0.038 4.378 4.340 0.000 0.000 0.223 18 L C 1.600 178.466 176.870 -0.007 0.000 1.079 18 L CA 0.714 55.548 54.840 -0.009 0.000 0.857 18 L CB -0.206 41.835 42.059 -0.030 0.000 1.050 18 L HN 0.157 nan 8.230 nan 0.000 0.476 19 T N -0.380 114.174 114.554 0.001 0.000 3.308 19 T HA -0.043 4.307 4.350 0.000 0.000 0.255 19 T C 1.607 176.322 174.700 0.024 0.000 1.162 19 T CA 1.042 63.146 62.100 0.006 0.000 1.031 19 T CB -0.213 68.660 68.868 0.009 0.000 0.973 19 T HN 0.418 nan 8.240 nan 0.000 0.544 20 S N -0.018 115.699 115.700 0.029 0.000 2.539 20 S HA 0.278 4.748 4.470 0.000 0.000 0.221 20 S C 0.419 175.058 174.600 0.065 0.000 0.987 20 S CA -0.568 57.659 58.200 0.044 0.000 0.929 20 S CB 0.116 63.337 63.200 0.035 0.000 0.832 20 S HN 0.223 nan 8.310 nan 0.000 0.492 21 I N 3.060 123.666 120.570 0.060 0.000 2.325 21 I HA 0.245 4.415 4.170 0.000 0.000 0.291 21 I C 1.090 177.288 176.117 0.134 0.000 1.019 21 I CA -0.815 60.539 61.300 0.089 0.000 1.302 21 I CB 0.087 38.117 38.000 0.050 0.000 1.401 21 I HN 0.183 nan 8.210 nan 0.000 0.485 22 Y N 6.485 126.814 120.300 0.048 0.000 2.538 22 Y HA -0.178 4.372 4.550 0.000 0.000 0.287 22 Y C 1.798 177.758 175.900 0.100 0.000 1.157 22 Y CA 1.616 59.751 58.100 0.058 0.000 1.338 22 Y CB 0.103 38.592 38.460 0.048 0.000 0.970 22 Y HN 0.662 nan 8.280 nan 0.000 0.564 23 G N -0.767 108.094 108.800 0.102 0.000 2.570 23 G HA2 0.162 4.122 3.960 0.000 0.000 0.209 23 G HA3 0.162 4.122 3.960 0.000 0.000 0.209 23 G C 0.187 175.158 174.900 0.117 0.000 1.168 23 G CA 0.549 45.768 45.100 0.198 0.000 0.831 23 G HN 0.241 nan 8.290 nan 0.000 0.564 24 V N -1.728 118.156 119.914 -0.049 0.000 2.850 24 V HA 0.964 5.084 4.120 0.000 0.000 0.315 24 V C 0.455 176.508 176.094 -0.068 0.000 1.064 24 V CA -0.023 62.188 62.300 -0.148 0.000 0.979 24 V CB 1.277 32.948 31.823 -0.253 0.000 1.039 24 V HN 0.444 nan 8.190 nan 0.000 0.452 25 G N 1.381 110.141 108.800 -0.066 0.000 3.253 25 G HA2 0.368 4.328 3.960 0.000 0.000 0.175 25 G HA3 0.368 4.328 3.960 0.000 0.000 0.175 25 G C 0.159 175.038 174.900 -0.035 0.000 1.098 25 G CA -0.344 44.735 45.100 -0.034 0.000 0.790 25 G HN 0.584 nan 8.290 nan 0.000 0.648 26 K N 0.078 120.464 120.400 -0.023 0.000 1.973 26 K HA -0.023 4.297 4.320 0.000 0.000 0.210 26 K C 2.683 179.265 176.600 -0.029 0.000 1.045 26 K CA 1.924 58.198 56.287 -0.021 0.000 0.937 26 K CB -1.186 31.306 32.500 -0.013 0.000 0.721 26 K HN 0.379 nan 8.250 nan 0.000 0.438 27 T N 2.115 116.652 114.554 -0.028 0.000 2.653 27 T HA -0.150 4.200 4.350 0.000 0.000 0.268 27 T C 1.880 176.553 174.700 -0.045 0.000 1.035 27 T CA 1.302 63.384 62.100 -0.029 0.000 1.154 27 T CB -0.070 68.785 68.868 -0.021 0.000 0.862 27 T HN 0.131 nan 8.240 nan 0.000 0.441 28 R N 0.823 121.283 120.500 -0.066 0.000 2.189 28 R HA 0.093 4.433 4.340 0.000 0.000 0.223 28 R C 2.786 179.028 176.300 -0.097 0.000 1.092 28 R CA 0.656 56.691 56.100 -0.108 0.000 0.989 28 R CB -0.853 29.338 30.300 -0.182 0.000 0.876 28 R HN 0.373 nan 8.270 nan 0.000 0.457 29 S N 0.785 116.443 115.700 -0.069 0.000 2.357 29 S HA -0.101 4.369 4.470 0.000 0.000 0.221 29 S C 1.552 176.126 174.600 -0.044 0.000 1.031 29 S CA 1.171 59.338 58.200 -0.053 0.000 0.982 29 S CB 0.179 63.358 63.200 -0.035 0.000 0.853 29 S HN 0.077 nan 8.310 nan 0.000 0.458 30 K N 1.678 122.055 120.400 -0.038 0.000 2.097 30 K HA 0.236 4.556 4.320 0.000 0.000 0.205 30 K C 2.127 178.707 176.600 -0.034 0.000 1.050 30 K CA 1.212 57.480 56.287 -0.032 0.000 0.938 30 K CB -0.715 31.768 32.500 -0.028 0.000 0.718 30 K HN 0.396 nan 8.250 nan 0.000 0.442 31 A N 0.558 123.354 122.820 -0.040 0.000 1.897 31 A HA -0.084 4.236 4.320 0.000 0.000 0.215 31 A C 2.159 179.718 177.584 -0.043 0.000 1.181 31 A CA 1.190 53.204 52.037 -0.039 0.000 0.620 31 A CB -0.510 18.465 19.000 -0.042 0.000 0.821 31 A HN 0.247 nan 8.150 nan 0.000 0.443 32 I N -0.154 120.382 120.570 -0.057 0.000 2.394 32 I HA -0.143 4.027 4.170 0.000 0.000 0.251 32 I C 1.974 178.067 176.117 -0.040 0.000 1.136 32 I CA 1.192 62.458 61.300 -0.058 0.000 1.425 32 I CB -0.170 37.782 38.000 -0.080 0.000 1.079 32 I HN 0.304 nan 8.210 nan 0.000 0.425 33 L N -0.198 121.003 121.223 -0.035 0.000 2.240 33 L HA 0.031 4.371 4.340 0.000 0.000 0.211 33 L C 2.461 179.318 176.870 -0.022 0.000 1.106 33 L CA 0.887 55.712 54.840 -0.025 0.000 0.793 33 L CB -0.747 41.299 42.059 -0.023 0.000 0.927 33 L HN 0.252 nan 8.230 nan 0.000 0.446 34 A N -0.120 122.686 122.820 -0.023 0.000 2.021 34 A HA 0.129 4.449 4.320 0.000 0.000 0.216 34 A C 2.419 179.993 177.584 -0.017 0.000 1.163 34 A CA 1.158 53.184 52.037 -0.019 0.000 0.676 34 A CB -0.264 18.725 19.000 -0.019 0.000 0.818 34 A HN 0.324 nan 8.150 nan 0.000 0.453 35 A N -0.585 122.224 122.820 -0.019 0.000 1.975 35 A HA 0.445 4.765 4.320 0.000 0.000 0.215 35 A C 2.143 179.719 177.584 -0.014 0.000 1.170 35 A CA 1.331 53.359 52.037 -0.016 0.000 0.656 35 A CB -0.431 18.558 19.000 -0.018 0.000 0.821 35 A HN 0.901 nan 8.150 nan 0.000 0.449 36 A N -1.281 121.530 122.820 -0.015 0.000 2.267 36 A HA 0.454 4.774 4.320 0.000 0.000 0.213 36 A C 1.436 179.013 177.584 -0.010 0.000 1.192 36 A CA 0.872 52.901 52.037 -0.012 0.000 0.851 36 A CB -0.786 18.206 19.000 -0.014 0.000 0.881 36 A HN 1.846 nan 8.150 nan 0.000 0.494 37 G N 0.054 108.847 108.800 -0.011 0.000 2.415 37 G HA2 -0.176 3.784 3.960 0.000 0.000 0.283 37 G HA3 -0.176 3.784 3.960 0.000 0.000 0.283 37 G C -0.377 174.518 174.900 -0.009 0.000 1.014 37 G CA 0.471 45.566 45.100 -0.010 0.000 1.323 37 G HN 0.554 nan 8.290 nan 0.000 0.502 38 I N 0.411 120.974 120.570 -0.010 0.000 2.619 38 I HA 0.616 4.786 4.170 0.000 0.000 0.292 38 I C 0.667 176.779 176.117 -0.009 0.000 1.100 38 I CA -1.130 60.165 61.300 -0.008 0.000 1.043 38 I CB 2.162 40.157 38.000 -0.008 0.000 1.239 38 I HN 0.538 nan 8.210 nan 0.000 0.420 39 A N 4.367 127.184 122.820 -0.006 0.000 2.488 39 A HA 0.148 4.468 4.320 0.000 0.000 0.249 39 A C 1.043 178.622 177.584 -0.007 0.000 1.083 39 A CA -0.106 51.925 52.037 -0.009 0.000 0.768 39 A CB -0.013 18.983 19.000 -0.005 0.000 1.017 39 A HN 0.925 nan 8.150 nan 0.000 0.496 40 E N 1.220 121.408 120.200 -0.019 0.000 2.502 40 E HA -0.043 4.307 4.350 0.000 0.000 0.194 40 E C -0.010 176.565 176.600 -0.043 0.000 1.062 40 E CA 0.893 57.278 56.400 -0.024 0.000 0.867 40 E CB 0.064 29.741 29.700 -0.038 0.000 0.888 40 E HN 0.645 nan 8.360 nan 0.000 0.510 41 D N 0.632 121.008 120.400 -0.039 0.000 2.501 41 D HA 0.102 4.742 4.640 0.000 0.000 0.226 41 D C -0.954 175.379 176.300 0.054 0.000 1.198 41 D CA -0.148 53.815 54.000 -0.061 0.000 0.830 41 D CB 0.799 41.550 40.800 -0.081 0.000 1.014 41 D HN -0.060 nan 8.370 nan 0.000 0.496 42 V N 1.590 121.547 119.914 0.073 0.000 2.459 42 V HA 0.319 4.439 4.120 0.000 0.000 0.295 42 V C 0.435 176.574 176.094 0.075 0.000 1.029 42 V CA -1.058 61.282 62.300 0.067 0.000 0.874 42 V CB 1.778 33.618 31.823 0.028 0.000 0.985 42 V HN -0.026 nan 8.190 nan 0.000 0.438 43 K N 2.968 123.386 120.400 0.030 0.000 2.286 43 K HA 0.140 4.460 4.320 0.000 0.000 0.256 43 K C 1.061 177.648 176.600 -0.022 0.000 0.999 43 K CA -0.166 56.093 56.287 -0.048 0.000 0.908 43 K CB 0.640 33.072 32.500 -0.112 0.000 0.981 43 K HN 0.666 nan 8.250 nan 0.000 0.500 44 I N -1.764 118.787 120.570 -0.033 0.000 3.291 44 I HA -0.064 4.106 4.170 0.000 0.000 0.279 44 I C 1.650 177.768 176.117 0.003 0.000 1.294 44 I CA 0.929 62.224 61.300 -0.008 0.000 1.428 44 I CB -0.396 37.601 38.000 -0.004 0.000 1.070 44 I HN 0.383 nan 8.210 nan 0.000 0.478 45 S N 0.062 115.764 115.700 0.003 0.000 2.535 45 S HA 0.123 4.593 4.470 0.000 0.000 0.214 45 S C 1.582 176.188 174.600 0.011 0.000 0.980 45 S CA 0.130 58.340 58.200 0.017 0.000 0.907 45 S CB -0.204 63.019 63.200 0.039 0.000 0.790 45 S HN 0.468 nan 8.310 nan 0.000 0.510 46 E N 0.718 120.921 120.200 0.005 0.000 2.489 46 E HA 0.250 4.600 4.350 0.000 0.000 0.204 46 E C -0.092 176.512 176.600 0.006 0.000 1.006 46 E CA -0.061 56.343 56.400 0.006 0.000 0.936 46 E CB 0.246 29.949 29.700 0.006 0.000 1.002 46 E HN 0.507 nan 8.360 nan 0.000 0.488 47 L N 2.050 123.276 121.223 0.006 0.000 2.410 47 L HA 0.090 4.430 4.340 0.000 0.000 0.273 47 L C 0.812 177.685 176.870 0.005 0.000 1.144 47 L CA -0.111 54.732 54.840 0.005 0.000 0.863 47 L CB 0.520 42.581 42.059 0.005 0.000 1.140 47 L HN -0.141 nan 8.230 nan 0.000 0.463 48 S N 1.573 117.276 115.700 0.004 0.000 2.598 48 S HA -0.060 4.410 4.470 0.000 0.000 0.256 48 S C 1.061 175.663 174.600 0.003 0.000 1.350 48 S CA -0.421 57.781 58.200 0.003 0.000 0.984 48 S CB 0.842 64.043 63.200 0.003 0.000 0.930 48 S HN 0.669 nan 8.310 nan 0.000 0.577 49 E N 0.541 120.743 120.200 0.003 0.000 2.371 49 E HA 0.068 4.418 4.350 0.000 0.000 0.194 49 E C 1.756 178.357 176.600 0.002 0.000 1.012 49 E CA 0.899 57.301 56.400 0.003 0.000 0.860 49 E CB -0.544 29.158 29.700 0.003 0.000 0.811 49 E HN 0.715 nan 8.360 nan 0.000 0.502 50 G N -0.333 108.468 108.800 0.002 0.000 2.603 50 G HA2 -0.154 3.806 3.960 0.000 0.000 0.214 50 G HA3 -0.154 3.806 3.960 0.000 0.000 0.214 50 G C 1.337 176.237 174.900 0.000 0.000 1.140 50 G CA 0.158 45.259 45.100 0.001 0.000 0.800 50 G HN 0.222 nan 8.290 nan 0.000 0.533 51 Q N -0.483 119.317 119.800 0.000 0.000 2.096 51 Q HA 0.050 4.390 4.340 0.000 0.000 0.197 51 Q C 2.328 178.327 176.000 -0.001 0.000 0.964 51 Q CA 0.714 56.516 55.803 -0.001 0.000 0.838 51 Q CB -0.069 28.669 28.738 -0.000 0.000 0.906 51 Q HN 0.458 nan 8.270 nan 0.000 0.444 52 I N 1.474 122.044 120.570 0.000 0.000 2.394 52 I HA -0.227 3.943 4.170 0.000 0.000 0.251 52 I C 1.689 177.806 176.117 0.000 0.000 1.136 52 I CA 1.530 62.830 61.300 0.000 0.000 1.425 52 I CB -0.200 37.801 38.000 0.002 0.000 1.079 52 I HN 0.108 nan 8.210 nan 0.000 0.425 53 D N -0.281 120.120 120.400 0.001 0.000 2.097 53 D HA -0.222 4.418 4.640 0.000 0.000 0.195 53 D C 2.137 178.437 176.300 0.001 0.000 0.989 53 D CA 2.100 56.102 54.000 0.002 0.000 0.827 53 D CB -0.215 40.586 40.800 0.002 0.000 0.966 53 D HN 0.482 nan 8.370 nan 0.000 0.456 54 T N -1.801 112.753 114.554 -0.001 0.000 3.072 54 T HA -0.083 4.267 4.350 0.000 0.000 0.266 54 T C 1.742 176.439 174.700 -0.006 0.000 1.127 54 T CA 0.522 62.621 62.100 -0.002 0.000 1.107 54 T CB -0.142 68.724 68.868 -0.003 0.000 0.910 54 T HN 0.138 nan 8.240 nan 0.000 0.513 55 L N 0.164 121.383 121.223 -0.006 0.000 2.298 55 L HA 0.428 4.768 4.340 0.000 0.000 0.209 55 L C 2.543 179.407 176.870 -0.011 0.000 1.084 55 L CA 0.880 55.713 54.840 -0.012 0.000 0.816 55 L CB -0.247 41.806 42.059 -0.011 0.000 0.967 55 L HN 0.032 nan 8.230 nan 0.000 0.460 56 R N -0.426 120.072 120.500 -0.003 0.000 2.075 56 R HA -0.051 4.290 4.340 0.000 0.000 0.226 56 R C 1.729 178.032 176.300 0.006 0.000 1.114 56 R CA 1.392 57.493 56.100 0.002 0.000 0.972 56 R CB -0.397 29.906 30.300 0.006 0.000 0.869 56 R HN 0.386 nan 8.270 nan 0.000 0.437 57 D N 0.876 121.279 120.400 0.006 0.000 2.144 57 D HA -0.145 4.495 4.640 0.000 0.000 0.200 57 D C 1.623 177.929 176.300 0.010 0.000 0.978 57 D CA 1.231 55.237 54.000 0.010 0.000 0.833 57 D CB 0.025 40.829 40.800 0.007 0.000 0.961 57 D HN 0.387 nan 8.370 nan 0.000 0.470 58 E N 0.331 120.532 120.200 0.001 0.000 2.107 58 E HA -0.063 4.287 4.350 0.000 0.000 0.191 58 E C 2.232 178.826 176.600 -0.010 0.000 0.982 58 E CA 0.389 56.786 56.400 -0.004 0.000 0.809 58 E CB 0.287 29.978 29.700 -0.015 0.000 0.756 58 E HN 0.071 nan 8.360 nan 0.000 0.459 59 V N 1.227 121.128 119.914 -0.021 0.000 2.871 59 V HA -0.098 4.022 4.120 0.000 0.000 0.256 59 V C 2.208 178.315 176.094 0.022 0.000 1.082 59 V CA 1.194 63.469 62.300 -0.042 0.000 1.105 59 V CB -0.363 31.427 31.823 -0.055 0.000 0.713 59 V HN 0.252 nan 8.190 nan 0.000 0.473 60 A N -0.387 122.454 122.820 0.036 0.000 1.908 60 A HA -0.171 4.149 4.320 0.000 0.000 0.218 60 A C 1.535 179.176 177.584 0.097 0.000 1.181 60 A CA 1.299 53.372 52.037 0.060 0.000 0.627 60 A CB -0.311 18.713 19.000 0.040 0.000 0.818 60 A HN 0.372 nan 8.150 nan 0.000 0.445 61 K N -0.100 120.358 120.400 0.096 0.000 2.054 61 K HA 0.402 4.723 4.320 0.000 0.000 0.242 61 K C -1.337 175.417 176.600 0.257 0.000 1.157 61 K CA 0.311 56.672 56.287 0.124 0.000 1.079 61 K CB -0.870 31.683 32.500 0.089 0.000 1.331 61 K HN 0.370 nan 8.250 nan 0.000 0.317 62 F N -0.642 119.310 119.950 0.002 0.000 2.773 62 F HA 0.212 4.739 4.527 -0.000 0.000 0.314 62 F C -1.232 174.570 175.800 0.004 0.000 1.160 62 F CA -1.111 56.888 58.000 -0.001 0.000 0.920 62 F CB 1.296 40.294 39.000 -0.003 0.000 1.323 62 F HN -0.144 nan 8.300 nan 0.000 0.457 63 V N 4.295 123.911 119.914 -0.497 0.000 2.347 63 V HA 0.735 4.855 4.120 0.000 0.000 0.280 63 V C -0.711 175.306 176.094 -0.129 0.000 1.021 63 V CA -0.262 61.869 62.300 -0.282 0.000 0.847 63 V CB 0.915 32.529 31.823 -0.348 0.000 0.990 63 V HN 0.786 nan 8.190 nan 0.000 0.444 64 V N 1.554 121.482 119.914 0.023 0.000 3.253 64 V HA 0.848 4.968 4.120 0.000 0.000 0.300 64 V C -0.737 175.416 176.094 0.099 0.000 1.398 64 V CA -0.854 61.516 62.300 0.116 0.000 1.067 64 V CB 1.845 33.782 31.823 0.191 0.000 1.102 64 V HN 0.707 nan 8.190 nan 0.000 0.455 65 E N -0.185 120.090 120.200 0.126 0.000 8.281 65 E HA -0.196 4.154 4.350 0.000 0.000 0.174 65 E C 1.113 177.736 176.600 0.040 0.000 1.453 65 E CA 1.053 57.493 56.400 0.067 0.000 2.520 65 E CB -1.419 28.311 29.700 0.049 0.000 1.431 65 E HN 1.780 nan 8.360 nan 0.000 0.461 66 G N 0.687 109.496 108.800 0.014 0.000 2.624 66 G HA2 -0.374 3.586 3.960 0.000 0.000 0.221 66 G HA3 -0.374 3.586 3.960 0.000 0.000 0.221 66 G C 1.002 175.905 174.900 0.005 0.000 1.169 66 G CA 2.025 47.127 45.100 0.002 0.000 0.771 66 G HN 0.564 nan 8.290 nan 0.000 0.598 67 D N -0.329 120.075 120.400 0.007 0.000 2.239 67 D HA -0.121 4.519 4.640 0.000 0.000 0.202 67 D C 2.193 178.493 176.300 -0.000 0.000 0.993 67 D CA 0.726 54.727 54.000 0.001 0.000 0.874 67 D CB -0.095 40.705 40.800 -0.000 0.000 0.922 67 D HN 0.390 nan 8.370 nan 0.000 0.464 68 L N -0.229 121.001 121.223 0.013 0.000 2.168 68 L HA 0.050 4.390 4.340 0.000 0.000 0.203 68 L C 2.097 178.981 176.870 0.023 0.000 1.078 68 L CA 0.625 55.475 54.840 0.018 0.000 0.780 68 L CB 0.104 42.192 42.059 0.048 0.000 0.939 68 L HN -0.131 nan 8.230 nan 0.000 0.451 69 R N -0.356 120.157 120.500 0.023 0.000 2.120 69 R HA -0.184 4.156 4.340 0.000 0.000 0.234 69 R C 2.332 178.627 176.300 -0.009 0.000 1.123 69 R CA 1.422 57.525 56.100 0.006 0.000 0.975 69 R CB -0.352 29.939 30.300 -0.015 0.000 0.866 69 R HN 0.344 nan 8.270 nan 0.000 0.446 70 R N 1.540 122.034 120.500 -0.010 0.000 2.092 70 R HA -0.143 4.197 4.340 0.000 0.000 0.231 70 R C 1.576 177.865 176.300 -0.018 0.000 1.119 70 R CA 1.510 57.601 56.100 -0.016 0.000 0.970 70 R CB 0.062 30.355 30.300 -0.013 0.000 0.864 70 R HN 0.304 nan 8.270 nan 0.000 0.440 71 E N 0.202 120.394 120.200 -0.014 0.000 2.153 71 E HA -0.174 4.176 4.350 0.000 0.000 0.194 71 E C 1.865 178.452 176.600 -0.021 0.000 0.988 71 E CA 0.893 57.282 56.400 -0.017 0.000 0.811 71 E CB 0.045 29.735 29.700 -0.016 0.000 0.746 71 E HN 0.346 nan 8.360 nan 0.000 0.466 72 I N 0.883 121.442 120.570 -0.019 0.000 2.353 72 I HA -0.160 4.010 4.170 0.000 0.000 0.248 72 I C 2.234 178.320 176.117 -0.052 0.000 1.119 72 I CA 1.030 62.313 61.300 -0.029 0.000 1.417 72 I CB -1.057 36.933 38.000 -0.016 0.000 1.078 72 I HN -0.027 nan 8.210 nan 0.000 0.421 73 S N 0.763 116.436 115.700 -0.046 0.000 2.368 73 S HA -0.120 4.350 4.470 0.000 0.000 0.225 73 S C 2.008 176.576 174.600 -0.054 0.000 1.030 73 S CA 1.180 59.346 58.200 -0.056 0.000 0.999 73 S CB -0.144 63.032 63.200 -0.041 0.000 0.844 73 S HN 0.317 nan 8.310 nan 0.000 0.459 74 M N 1.544 121.121 119.600 -0.039 0.000 2.159 74 M HA 0.027 4.507 4.480 0.000 0.000 0.263 74 M C 2.155 178.434 176.300 -0.035 0.000 1.063 74 M CA 1.125 56.406 55.300 -0.031 0.000 1.110 74 M CB -1.702 30.885 32.600 -0.023 0.000 1.374 74 M HN 0.171 nan 8.290 nan 0.000 0.411 75 S N 0.480 116.156 115.700 -0.040 0.000 2.447 75 S HA 0.053 4.523 4.470 0.000 0.000 0.233 75 S C 1.858 176.422 174.600 -0.061 0.000 1.006 75 S CA 0.779 58.956 58.200 -0.038 0.000 0.957 75 S CB -0.177 63.003 63.200 -0.033 0.000 0.773 75 S HN 0.447 nan 8.310 nan 0.000 0.507 76 I N 0.340 120.846 120.570 -0.106 0.000 3.603 76 I HA 0.103 4.273 4.170 0.000 0.000 0.297 76 I C 2.288 178.342 176.117 -0.105 0.000 1.269 76 I CA 0.436 61.622 61.300 -0.190 0.000 1.361 76 I CB 0.025 37.839 38.000 -0.311 0.000 1.063 76 I HN 0.068 nan 8.210 nan 0.000 0.448 77 K N 2.254 122.618 120.400 -0.061 0.000 2.242 77 K HA 0.011 4.331 4.320 0.000 0.000 0.200 77 K C 2.165 178.758 176.600 -0.012 0.000 1.050 77 K CA 0.632 56.900 56.287 -0.032 0.000 0.981 77 K CB 0.188 32.670 32.500 -0.029 0.000 0.795 77 K HN 0.330 nan 8.250 nan 0.000 0.477 78 R N 1.290 121.783 120.500 -0.011 0.000 2.081 78 R HA -0.074 4.266 4.340 0.000 0.000 0.235 78 R C 2.319 178.627 176.300 0.012 0.000 1.131 78 R CA 1.631 57.731 56.100 0.000 0.000 0.960 78 R CB -0.958 29.341 30.300 -0.001 0.000 0.856 78 R HN 0.232 nan 8.270 nan 0.000 0.436 79 L N -1.845 119.391 121.223 0.022 0.000 2.558 79 L HA 0.304 4.644 4.340 0.000 0.000 0.225 79 L C 2.217 179.117 176.870 0.050 0.000 1.128 79 L CA 0.560 55.425 54.840 0.042 0.000 0.868 79 L CB -0.124 41.974 42.059 0.064 0.000 1.006 79 L HN 0.162 nan 8.230 nan 0.000 0.454 80 M N 1.687 121.311 119.600 0.040 0.000 2.334 80 M HA -0.089 4.391 4.480 0.000 0.000 0.266 80 M C 1.463 177.778 176.300 0.025 0.000 1.082 80 M CA 1.880 57.204 55.300 0.040 0.000 1.141 80 M CB -0.047 32.569 32.600 0.026 0.000 1.380 80 M HN 0.500 nan 8.290 nan 0.000 0.440 81 D N 0.323 120.734 120.400 0.018 0.000 2.347 81 D HA 0.016 4.656 4.640 0.000 0.000 0.215 81 D C 0.643 176.954 176.300 0.018 0.000 0.976 81 D CA 0.500 54.509 54.000 0.014 0.000 0.884 81 D CB -0.131 40.674 40.800 0.009 0.000 0.915 81 D HN 0.335 nan 8.370 nan 0.000 0.526 82 L N -0.494 120.743 121.223 0.023 0.000 2.440 82 L HA 0.509 4.849 4.340 0.000 0.000 0.262 82 L C 1.380 178.269 176.870 0.032 0.000 1.072 82 L CA -0.936 53.919 54.840 0.025 0.000 0.798 82 L CB 0.813 42.888 42.059 0.026 0.000 1.307 82 L HN 0.029 nan 8.230 nan 0.000 0.475 83 G N -0.161 108.659 108.800 0.033 0.000 3.741 83 G HA2 0.189 4.149 3.960 0.000 0.000 0.263 83 G HA3 0.189 4.149 3.960 0.000 0.000 0.263 83 G C -0.418 174.516 174.900 0.057 0.000 1.175 83 G CA -0.120 45.005 45.100 0.042 0.000 1.642 83 G HN 0.442 nan 8.290 nan 0.000 0.644 84 C N 0.477 119.814 119.300 0.061 0.000 2.319 84 C HA 0.482 4.942 4.460 0.000 0.000 0.335 84 C C 1.544 176.595 174.990 0.103 0.000 1.274 84 C CA -1.083 57.982 59.018 0.079 0.000 1.806 84 C CB 0.208 27.985 27.740 0.060 0.000 2.329 84 C HN 0.648 nan 8.230 nan 0.000 0.524 85 Y N 3.998 124.293 120.300 -0.008 0.000 2.274 85 Y HA -0.076 4.474 4.550 -0.000 0.000 0.290 85 Y C 2.544 178.416 175.900 -0.046 0.000 1.145 85 Y CA 2.308 60.395 58.100 -0.022 0.000 1.203 85 Y CB -0.361 38.085 38.460 -0.024 0.000 0.984 85 Y HN 0.835 nan 8.280 nan 0.000 0.533 86 R N -0.301 120.162 120.500 -0.060 0.000 2.081 86 R HA -0.122 4.218 4.340 0.000 0.000 0.235 86 R C 2.453 178.607 176.300 -0.243 0.000 1.131 86 R CA 1.501 57.480 56.100 -0.201 0.000 0.960 86 R CB -0.875 29.384 30.300 -0.067 0.000 0.856 86 R HN 0.476 nan 8.270 nan 0.000 0.436 87 G N 0.928 109.708 108.800 -0.034 0.000 2.422 87 G HA2 -0.207 3.753 3.960 0.000 0.000 0.218 87 G HA3 -0.207 3.753 3.960 0.000 0.000 0.218 87 G C 1.427 176.326 174.900 -0.002 0.000 1.146 87 G CA 0.597 45.751 45.100 0.090 0.000 0.769 87 G HN 0.264 nan 8.290 nan 0.000 0.547 88 L N -0.516 120.644 121.223 -0.105 0.000 2.291 88 L HA 0.131 4.471 4.340 0.000 0.000 0.214 88 L C 2.835 179.553 176.870 -0.255 0.000 1.120 88 L CA 0.333 55.091 54.840 -0.136 0.000 0.799 88 L CB -0.193 41.800 42.059 -0.110 0.000 0.925 88 L HN 0.089 nan 8.230 nan 0.000 0.446 89 R N -0.507 119.740 120.500 -0.423 0.000 2.090 89 R HA -0.107 4.233 4.340 0.000 0.000 0.228 89 R C 2.384 178.509 176.300 -0.291 0.000 1.110 89 R CA 1.272 57.091 56.100 -0.468 0.000 0.973 89 R CB -0.326 29.625 30.300 -0.582 0.000 0.869 89 R HN 0.334 nan 8.270 nan 0.000 0.440 90 H N -0.232 118.765 119.070 -0.122 0.000 2.387 90 H HA -0.028 4.528 4.556 -0.000 0.000 0.299 90 H C 1.951 177.241 175.328 -0.063 0.000 1.090 90 H CA 1.604 57.607 56.048 -0.075 0.000 1.332 90 H CB 0.111 29.839 29.762 -0.055 0.000 1.386 90 H HN 0.212 nan 8.280 nan 0.000 0.516 91 R N 0.086 120.611 120.500 0.042 0.000 2.057 91 R HA -0.055 4.285 4.340 0.000 0.000 0.229 91 R C 1.372 177.663 176.300 -0.016 0.000 1.136 91 R CA 0.813 56.920 56.100 0.011 0.000 0.952 91 R CB 0.004 30.304 30.300 -0.001 0.000 0.848 91 R HN 0.044 nan 8.270 nan 0.000 0.430 92 R N -0.639 119.830 120.500 -0.051 0.000 4.016 92 R HA -0.146 4.194 4.340 0.000 0.000 0.385 92 R C 0.635 176.921 176.300 -0.024 0.000 1.158 92 R CA 1.161 57.230 56.100 -0.052 0.000 1.117 92 R CB -2.445 27.830 30.300 -0.041 0.000 1.635 92 R HN 0.507 nan 8.270 nan 0.000 0.560 93 G N -0.694 108.096 108.800 -0.016 0.000 2.985 93 G HA2 0.179 4.139 3.960 0.000 0.000 0.209 93 G HA3 0.179 4.139 3.960 0.000 0.000 0.209 93 G C 0.403 175.303 174.900 -0.001 0.000 1.165 93 G CA 0.019 45.116 45.100 -0.005 0.000 0.776 93 G HN 0.105 nan 8.290 nan 0.000 0.541 94 L N 0.789 122.010 121.223 -0.004 0.000 2.469 94 L HA 0.358 4.698 4.340 0.000 0.000 0.253 94 L C -1.762 175.122 176.870 0.023 0.000 1.143 94 L CA -1.956 52.891 54.840 0.012 0.000 0.804 94 L CB 0.092 42.160 42.059 0.015 0.000 1.214 94 L HN -0.049 nan 8.230 nan 0.000 0.476 95 P HA 0.015 nan 4.420 nan 0.000 0.266 95 P C 0.739 178.071 177.300 0.054 0.000 1.215 95 P CA -0.027 63.096 63.100 0.038 0.000 0.763 95 P CB 0.697 32.420 31.700 0.038 0.000 0.806 96 V N 1.811 121.749 119.914 0.041 0.000 3.129 96 V HA 0.026 4.146 4.120 0.000 0.000 0.259 96 V C 1.383 177.505 176.094 0.047 0.000 1.116 96 V CA 0.545 62.874 62.300 0.048 0.000 1.127 96 V CB -0.942 30.899 31.823 0.030 0.000 0.742 96 V HN 0.288 nan 8.190 nan 0.000 0.474 97 R N 0.712 121.233 120.500 0.035 0.000 2.879 97 R HA 0.529 4.869 4.340 0.000 0.000 0.219 97 R C 1.687 178.000 176.300 0.023 0.000 1.167 97 R CA 0.364 56.478 56.100 0.024 0.000 1.062 97 R CB -0.257 30.053 30.300 0.017 0.000 1.093 97 R HN 0.321 nan 8.270 nan 0.000 0.510 98 G N -0.253 108.550 108.800 0.005 0.000 2.944 98 G HA2 -0.047 3.913 3.960 0.000 0.000 0.220 98 G HA3 -0.047 3.913 3.960 0.000 0.000 0.220 98 G C 0.152 175.055 174.900 0.005 0.000 1.100 98 G CA -0.246 44.856 45.100 0.004 0.000 0.780 98 G HN 0.433 nan 8.290 nan 0.000 0.539 99 Q N 0.905 120.708 119.800 0.005 0.000 2.584 99 Q HA 0.216 4.556 4.340 0.000 0.000 0.218 99 Q C -0.292 175.713 176.000 0.007 0.000 1.079 99 Q CA -0.117 55.689 55.803 0.005 0.000 1.008 99 Q CB 0.763 29.503 28.738 0.005 0.000 1.267 99 Q HN 0.188 nan 8.270 nan 0.000 0.586 100 R N -0.476 120.029 120.500 0.007 0.000 2.784 100 R HA 0.075 4.415 4.340 0.000 0.000 0.266 100 R C 0.944 177.250 176.300 0.009 0.000 1.044 100 R CA 0.685 56.790 56.100 0.008 0.000 1.151 100 R CB 0.210 30.514 30.300 0.007 0.000 1.037 100 R HN 0.829 nan 8.270 nan 0.000 0.478 101 T N -0.325 114.235 114.554 0.011 0.000 2.955 101 T HA 0.032 4.382 4.350 0.000 0.000 0.251 101 T C 1.496 176.202 174.700 0.010 0.000 1.002 101 T CA 0.094 62.200 62.100 0.011 0.000 0.970 101 T CB 0.195 69.072 68.868 0.014 0.000 1.091 101 T HN 0.554 nan 8.240 nan 0.000 0.495 102 K N 1.093 121.499 120.400 0.010 0.000 2.032 102 K HA -0.059 4.261 4.320 0.000 0.000 0.209 102 K C 0.595 177.199 176.600 0.006 0.000 1.048 102 K CA 1.744 58.036 56.287 0.008 0.000 0.927 102 K CB -0.037 32.468 32.500 0.008 0.000 0.712 102 K HN 0.539 nan 8.250 nan 0.000 0.441 103 T N -2.417 112.141 114.554 0.006 0.000 2.864 103 T HA 0.276 4.626 4.350 0.000 0.000 0.299 103 T C -1.033 173.670 174.700 0.005 0.000 1.166 103 T CA -0.958 61.145 62.100 0.005 0.000 1.007 103 T CB 1.346 70.217 68.868 0.004 0.000 1.219 103 T HN 0.298 nan 8.240 nan 0.000 0.506 104 N N 0.131 118.833 118.700 0.004 0.000 2.641 104 N HA -0.119 4.621 4.740 0.000 0.000 0.267 104 N C -0.046 175.467 175.510 0.004 0.000 1.087 104 N CA 0.842 53.895 53.050 0.004 0.000 0.731 104 N CB -1.401 37.088 38.487 0.003 0.000 0.886 104 N HN 1.316 nan 8.380 nan 0.000 0.547 105 A N 0.435 123.258 122.820 0.004 0.000 2.816 105 A HA 0.215 4.535 4.320 0.000 0.000 0.208 105 A C 1.062 178.648 177.584 0.004 0.000 0.896 105 A CA -0.472 51.568 52.037 0.005 0.000 1.183 105 A CB 0.514 19.517 19.000 0.006 0.000 1.249 105 A HN 0.167 nan 8.150 nan 0.000 0.484 106 R N -0.441 120.061 120.500 0.004 0.000 2.297 106 R HA 0.059 4.399 4.340 0.000 0.000 0.197 106 R C 1.588 177.890 176.300 0.003 0.000 0.943 106 R CA 1.073 57.175 56.100 0.003 0.000 1.038 106 R CB -1.076 29.226 30.300 0.003 0.000 0.957 106 R HN 0.451 nan 8.270 nan 0.000 0.484 107 T N 0.278 114.834 114.554 0.003 0.000 3.035 107 T HA 0.004 4.354 4.350 0.000 0.000 0.268 107 T C 1.464 176.166 174.700 0.003 0.000 1.109 107 T CA 0.966 63.068 62.100 0.003 0.000 1.119 107 T CB 0.184 69.054 68.868 0.003 0.000 0.900 107 T HN 0.121 nan 8.240 nan 0.000 0.503 108 R N -0.516 119.986 120.500 0.004 0.000 2.310 108 R HA 0.278 4.618 4.340 0.000 0.000 0.199 108 R C 2.193 178.495 176.300 0.004 0.000 0.891 108 R CA 0.073 56.175 56.100 0.004 0.000 1.060 108 R CB 0.061 30.364 30.300 0.005 0.000 1.188 108 R HN 0.231 nan 8.270 nan 0.000 0.607 109 K N 0.436 120.838 120.400 0.004 0.000 2.098 109 K HA 0.143 4.463 4.320 0.000 0.000 0.203 109 K C 1.223 177.824 176.600 0.003 0.000 1.051 109 K CA 1.150 57.439 56.287 0.004 0.000 0.957 109 K CB -0.021 32.481 32.500 0.004 0.000 0.738 109 K HN 0.293 nan 8.250 nan 0.000 0.447 110 G N 0.976 109.778 108.800 0.003 0.000 2.482 110 G HA2 -0.185 3.775 3.960 0.000 0.000 0.214 110 G HA3 -0.185 3.775 3.960 0.000 0.000 0.214 110 G C -2.684 172.218 174.900 0.002 0.000 1.271 110 G CA -0.881 44.221 45.100 0.002 0.000 0.944 110 G HN 0.021 nan 8.290 nan 0.000 0.568 111 P HA 0.267 nan 4.420 nan 0.000 0.264 111 P C 0.289 177.590 177.300 0.002 0.000 1.183 111 P CA 0.200 63.301 63.100 0.002 0.000 0.763 111 P CB 0.233 31.934 31.700 0.001 0.000 0.807 112 R N 3.162 123.663 120.500 0.002 0.000 2.504 112 R HA 0.014 4.354 4.340 0.000 0.000 0.291 112 R C 0.480 176.781 176.300 0.001 0.000 0.974 112 R CA 0.570 56.671 56.100 0.002 0.000 1.077 112 R CB 0.066 30.367 30.300 0.002 0.000 0.926 112 R HN 0.437 nan 8.270 nan 0.000 0.407 113 K N 3.831 124.232 120.400 0.001 0.000 2.098 113 K HA 0.294 4.614 4.320 0.000 0.000 0.261 113 K C -1.804 174.796 176.600 0.001 0.000 0.987 113 K CA -1.581 54.707 56.287 0.001 0.000 0.916 113 K CB 0.504 33.005 32.500 0.001 0.000 1.039 113 K HN 0.446 nan 8.250 nan 0.000 0.455 114 P HA 0.048 nan 4.420 nan 0.000 0.271 114 P C -0.304 176.996 177.300 0.000 0.000 1.216 114 P CA -0.412 62.688 63.100 0.000 0.000 0.776 114 P CB 0.547 32.247 31.700 -0.000 0.000 0.881 115 I N 0.000 120.570 120.570 0.000 0.000 2.984 115 I HA 0.000 4.170 4.170 0.000 0.000 0.288 115 I CA 0.000 61.300 61.300 0.000 0.000 1.566 115 I CB 0.000 38.000 38.000 0.001 0.000 1.214 115 I HN 0.000 nan 8.210 nan 0.000 0.494