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 1cuo_1_A DATA FIRST_RESID 1 DATA SEQUENCE AScETTVTSG DTMTYSTRSI SVPAScAEFT VNFEHKGHMP KTGMGHNWVL DATA SEQUENCE AKSADVGDVA KEGAHAGADN NFVTPGDKRV IAFTPIIGGG EKTSVKFKVS DATA SEQUENCE ALSKDEAYTY FCSYPGHFSM MRGTLKLEE 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 0.000 177.595 177.584 0.018 0.000 1.274 1 A CA 0.000 52.051 52.037 0.024 0.000 0.836 1 A CB 0.000 19.008 19.000 0.013 0.000 0.831 2 S N -0.502 115.214 115.700 0.026 0.000 2.513 2 S HA 0.402 4.861 4.470 -0.018 0.000 0.276 2 S C 0.498 175.113 174.600 0.024 0.000 1.254 2 S CA 0.085 58.284 58.200 -0.003 0.000 1.053 2 S CB 0.428 63.619 63.200 -0.015 0.000 0.958 2 S HN 0.738 nan 8.310 nan 0.000 0.491 3 c N 4.298 122.849 118.600 -0.081 0.000 2.548 3 c HA 0.529 5.088 4.570 -0.018 0.000 0.297 3 c C 0.363 174.021 174.090 -0.720 0.000 1.422 3 c CA -0.543 55.697 56.329 -0.148 0.000 1.785 3 c CB -2.072 40.392 42.510 -0.077 0.000 2.593 3 c HN 0.913 nan 8.230 nan 0.000 0.545 4 E N -0.030 119.775 120.200 -0.659 0.000 2.366 4 E HA 0.532 4.871 4.350 -0.018 0.000 0.278 4 E C -1.233 175.068 176.600 -0.498 0.000 0.923 4 E CA -0.016 55.929 56.400 -0.759 0.000 0.761 4 E CB 2.148 31.596 29.700 -0.419 0.000 1.231 4 E HN 0.168 nan 8.360 nan 0.000 0.443 5 T N 0.911 115.195 114.554 -0.449 0.000 2.868 5 T HA 0.488 4.827 4.350 -0.018 0.000 0.306 5 T C -1.510 173.080 174.700 -0.184 0.000 1.224 5 T CA -0.310 61.680 62.100 -0.184 0.000 1.012 5 T CB 1.906 70.776 68.868 0.004 0.000 1.221 5 T HN 0.341 nan 8.240 nan 0.000 0.499 6 T N 2.347 116.837 114.554 -0.106 0.000 2.812 6 T HA 0.646 4.985 4.350 -0.018 0.000 0.282 6 T C -0.892 173.785 174.700 -0.037 0.000 0.990 6 T CA -0.459 61.590 62.100 -0.085 0.000 0.960 6 T CB 1.273 70.105 68.868 -0.060 0.000 0.948 6 T HN 0.451 nan 8.240 nan 0.000 0.438 7 V N 3.988 123.898 119.914 -0.007 0.000 2.448 7 V HA 0.684 4.793 4.120 -0.018 0.000 0.295 7 V C 0.512 176.740 176.094 0.224 0.000 1.025 7 V CA -0.816 61.544 62.300 0.099 0.000 0.859 7 V CB 1.785 33.617 31.823 0.016 0.000 0.988 7 V HN 1.088 nan 8.190 nan 0.000 0.431 8 T N 1.297 115.960 114.554 0.182 0.000 2.950 8 T HA 0.883 5.222 4.350 -0.018 0.000 0.288 8 T C -0.176 174.612 174.700 0.147 0.000 1.035 8 T CA -0.384 61.762 62.100 0.077 0.000 1.028 8 T CB 2.016 70.891 68.868 0.012 0.000 1.109 8 T HN 0.896 nan 8.240 nan 0.000 0.514 9 S N -0.285 115.384 115.700 -0.051 0.000 2.685 9 S HA 0.983 5.442 4.470 -0.018 0.000 0.282 9 S C -0.044 174.402 174.600 -0.257 0.000 1.159 9 S CA -0.346 57.757 58.200 -0.161 0.000 0.833 9 S CB 1.499 64.539 63.200 -0.266 0.000 1.151 9 S HN 1.515 nan 8.310 nan 0.000 0.485 10 G N -0.250 108.366 108.800 -0.307 0.000 2.827 10 G HA2 0.450 4.399 3.960 -0.018 0.000 0.202 10 G HA3 0.450 4.399 3.960 -0.018 0.000 0.202 10 G C -1.365 173.468 174.900 -0.111 0.000 1.185 10 G CA -0.485 44.503 45.100 -0.187 0.000 0.920 10 G HN 0.572 nan 8.290 nan 0.000 0.550 11 D N 1.235 121.636 120.400 0.002 0.000 2.344 11 D HA 0.186 4.815 4.640 -0.018 0.000 0.242 11 D C 1.176 177.463 176.300 -0.022 0.000 1.159 11 D CA 0.691 54.691 54.000 0.000 0.000 0.859 11 D CB 0.173 40.923 40.800 -0.084 0.000 0.925 11 D HN 0.475 nan 8.370 nan 0.000 0.510 12 T N -3.507 111.026 114.554 -0.035 0.000 2.841 12 T HA 0.536 4.875 4.350 -0.018 0.000 0.276 12 T C 0.520 175.136 174.700 -0.140 0.000 1.003 12 T CA -0.820 61.233 62.100 -0.078 0.000 0.995 12 T CB 1.579 70.401 68.868 -0.078 0.000 1.260 12 T HN -0.182 nan 8.240 nan 0.000 0.581 13 M N 2.054 121.538 119.600 -0.194 0.000 3.123 13 M HA 0.270 4.739 4.480 -0.018 0.000 0.283 13 M C -0.271 175.863 176.300 -0.277 0.000 1.191 13 M CA -0.540 54.580 55.300 -0.301 0.000 1.012 13 M CB 0.020 32.424 32.600 -0.327 0.000 1.247 13 M HN 0.906 nan 8.290 nan 0.000 0.542 14 T N -3.044 111.346 114.554 -0.273 0.000 2.893 14 T HA 0.586 4.925 4.350 -0.018 0.000 0.293 14 T C -0.802 173.792 174.700 -0.178 0.000 1.027 14 T CA -0.642 61.348 62.100 -0.184 0.000 0.988 14 T CB 1.600 70.427 68.868 -0.069 0.000 1.043 14 T HN 0.072 nan 8.240 nan 0.000 0.461 15 Y N 1.219 121.548 120.300 0.048 0.000 2.326 15 Y HA 0.399 4.936 4.550 -0.022 0.000 0.324 15 Y C 2.212 178.178 175.900 0.109 0.000 1.291 15 Y CA -0.435 57.744 58.100 0.132 0.000 1.348 15 Y CB 1.254 39.886 38.460 0.286 0.000 1.294 15 Y HN 0.900 nan 8.280 nan 0.000 0.525 16 S N -1.337 114.547 115.700 0.307 0.000 2.481 16 S HA -0.007 4.452 4.470 -0.018 0.000 0.231 16 S C 0.655 175.361 174.600 0.177 0.000 0.996 16 S CA 0.858 59.166 58.200 0.180 0.000 0.942 16 S CB -0.173 63.108 63.200 0.135 0.000 0.768 16 S HN 0.663 nan 8.310 nan 0.000 0.520 17 T N 0.238 114.934 114.554 0.237 0.000 2.923 17 T HA 0.504 4.843 4.350 -0.018 0.000 0.311 17 T C -0.449 174.435 174.700 0.307 0.000 1.183 17 T CA -0.899 61.329 62.100 0.213 0.000 1.020 17 T CB 1.577 70.546 68.868 0.167 0.000 1.165 17 T HN 0.178 nan 8.240 nan 0.000 0.482 18 R N 1.660 122.306 120.500 0.244 0.000 2.509 18 R HA 0.308 4.637 4.340 -0.018 0.000 0.300 18 R C -0.131 176.288 176.300 0.200 0.000 0.985 18 R CA -0.178 56.054 56.100 0.220 0.000 1.092 18 R CB 0.613 30.983 30.300 0.118 0.000 1.237 18 R HN 0.636 nan 8.270 nan 0.000 0.546 19 S N 0.029 115.885 115.700 0.260 0.000 2.572 19 S HA 0.524 4.983 4.470 -0.018 0.000 0.274 19 S C -0.637 174.112 174.600 0.250 0.000 1.150 19 S CA -0.833 57.509 58.200 0.237 0.000 0.944 19 S CB 1.605 64.886 63.200 0.135 0.000 1.071 19 S HN 0.068 nan 8.310 nan 0.000 0.479 20 I N 2.516 123.256 120.570 0.283 0.000 2.436 20 I HA 0.433 4.592 4.170 -0.018 0.000 0.289 20 I C -0.362 175.816 176.117 0.102 0.000 1.010 20 I CA -0.585 60.824 61.300 0.182 0.000 1.098 20 I CB 2.375 40.478 38.000 0.172 0.000 1.266 20 I HN 0.642 nan 8.210 nan 0.000 0.434 21 S N 5.076 120.802 115.700 0.045 0.000 2.437 21 S HA 0.493 4.952 4.470 -0.018 0.000 0.305 21 S C -0.304 174.203 174.600 -0.156 0.000 1.109 21 S CA -0.609 57.582 58.200 -0.015 0.000 1.099 21 S CB 1.748 64.961 63.200 0.022 0.000 1.004 21 S HN 0.285 nan 8.310 nan 0.000 0.475 22 V N 5.869 125.620 119.914 -0.270 0.000 2.350 22 V HA 0.338 4.447 4.120 -0.018 0.000 0.276 22 V C -2.346 173.633 176.094 -0.192 0.000 1.028 22 V CA -2.247 59.740 62.300 -0.521 0.000 0.860 22 V CB 1.077 32.530 31.823 -0.615 0.000 0.990 22 V HN 0.612 nan 8.190 nan 0.000 0.453 23 P HA 0.147 nan 4.420 nan 0.000 0.271 23 P C 0.523 177.818 177.300 -0.008 0.000 1.226 23 P CA -0.065 63.031 63.100 -0.007 0.000 0.765 23 P CB 0.994 32.721 31.700 0.045 0.000 0.835 24 A N 3.240 126.060 122.820 0.000 0.000 2.172 24 A HA -0.122 4.187 4.320 -0.018 0.000 0.216 24 A C 1.957 179.551 177.584 0.017 0.000 1.154 24 A CA 1.653 53.695 52.037 0.009 0.000 0.701 24 A CB -1.201 17.809 19.000 0.016 0.000 0.789 24 A HN 0.574 nan 8.150 nan 0.000 0.465 25 S N -1.582 114.130 115.700 0.019 0.000 2.522 25 S HA 0.001 4.460 4.470 -0.018 0.000 0.227 25 S C 0.690 175.304 174.600 0.022 0.000 0.986 25 S CA 0.221 58.432 58.200 0.020 0.000 0.929 25 S CB -1.076 62.136 63.200 0.019 0.000 0.769 25 S HN 0.440 nan 8.310 nan 0.000 0.529 26 c N 2.180 120.800 118.600 0.033 0.000 2.593 26 c HA 0.735 5.294 4.570 -0.018 0.000 0.409 26 c C 1.987 176.091 174.090 0.023 0.000 1.304 26 c CA -0.088 56.264 56.329 0.039 0.000 2.007 26 c CB 0.280 42.850 42.510 0.100 0.000 2.614 26 c HN 0.655 nan 8.230 nan 0.000 0.585 27 A N 2.782 125.607 122.820 0.008 0.000 1.935 27 A HA 0.091 4.400 4.320 -0.018 0.000 0.214 27 A C 0.714 178.294 177.584 -0.007 0.000 1.178 27 A CA 1.048 53.087 52.037 0.004 0.000 0.640 27 A CB 0.042 19.041 19.000 -0.002 0.000 0.825 27 A HN 0.912 nan 8.150 nan 0.000 0.447 28 E N -2.529 117.651 120.200 -0.033 0.000 2.367 28 E HA 0.601 4.940 4.350 -0.018 0.000 0.273 28 E C -1.974 174.551 176.600 -0.125 0.000 0.903 28 E CA -0.622 55.724 56.400 -0.089 0.000 0.764 28 E CB 2.323 31.966 29.700 -0.096 0.000 1.252 28 E HN 0.252 nan 8.360 nan 0.000 0.446 29 F N 0.657 120.284 119.950 -0.538 0.000 2.556 29 F HA 0.428 4.950 4.527 -0.008 0.000 0.314 29 F C -0.895 174.503 175.800 -0.670 0.000 1.106 29 F CA -0.246 57.394 58.000 -0.600 0.000 0.911 29 F CB 2.071 40.634 39.000 -0.728 0.000 1.190 29 F HN 0.218 nan 8.300 nan 0.000 0.448 30 T N 5.033 119.029 114.554 -0.929 0.000 2.797 30 T HA 0.529 4.868 4.350 -0.018 0.000 0.279 30 T C -1.093 173.215 174.700 -0.652 0.000 0.991 30 T CA -0.530 61.205 62.100 -0.607 0.000 0.979 30 T CB 1.568 70.170 68.868 -0.443 0.000 0.943 30 T HN 0.313 nan 8.240 nan 0.000 0.444 31 V N 4.683 124.344 119.914 -0.422 0.000 2.334 31 V HA 0.345 4.454 4.120 -0.018 0.000 0.281 31 V C -0.054 175.824 176.094 -0.361 0.000 1.016 31 V CA -0.988 61.021 62.300 -0.484 0.000 0.832 31 V CB 0.929 32.209 31.823 -0.904 0.000 0.999 31 V HN 0.821 nan 8.190 nan 0.000 0.439 32 N N 4.445 122.986 118.700 -0.264 0.000 2.479 32 N HA 0.605 5.334 4.740 -0.018 0.000 0.285 32 N C -1.042 174.452 175.510 -0.026 0.000 1.075 32 N CA -0.326 52.645 53.050 -0.132 0.000 0.967 32 N CB 1.467 39.883 38.487 -0.118 0.000 1.137 32 N HN 0.681 nan 8.380 nan 0.000 0.472 33 F N 1.030 120.901 119.950 -0.131 0.000 2.539 33 F HA 0.406 4.926 4.527 -0.012 0.000 0.318 33 F C -0.886 174.932 175.800 0.030 0.000 1.135 33 F CA -0.592 57.372 58.000 -0.060 0.000 0.915 33 F CB 1.260 40.242 39.000 -0.030 0.000 1.176 33 F HN 0.391 nan 8.300 nan 0.000 0.440 34 E N 3.903 123.803 120.200 -0.501 0.000 2.288 34 E HA 0.200 4.539 4.350 -0.018 0.000 0.268 34 E C -1.618 174.728 176.600 -0.423 0.000 0.885 34 E CA -1.058 55.130 56.400 -0.353 0.000 0.767 34 E CB 2.128 31.741 29.700 -0.144 0.000 1.220 34 E HN 0.455 nan 8.360 nan 0.000 0.427 35 H N 2.698 121.576 119.070 -0.319 0.000 2.638 35 H HA 0.245 4.792 4.556 -0.016 0.000 0.317 35 H C -0.428 174.849 175.328 -0.085 0.000 1.006 35 H CA -0.450 55.489 56.048 -0.182 0.000 1.222 35 H CB 0.620 30.319 29.762 -0.104 0.000 1.419 35 H HN 0.451 nan 8.280 nan 0.000 0.489 36 K N 3.062 123.573 120.400 0.186 0.000 2.387 36 K HA 0.175 4.484 4.320 -0.018 0.000 0.198 36 K C 1.021 177.732 176.600 0.186 0.000 1.022 36 K CA -0.092 56.274 56.287 0.132 0.000 1.128 36 K CB 0.944 33.475 32.500 0.052 0.000 0.853 36 K HN 0.588 nan 8.250 nan 0.000 0.523 37 G N 0.454 109.474 108.800 0.366 0.000 2.535 37 G HA2 -0.029 3.920 3.960 -0.018 0.000 0.282 37 G HA3 -0.029 3.920 3.960 -0.018 0.000 0.282 37 G C 0.365 175.333 174.900 0.113 0.000 1.350 37 G CA -0.399 44.831 45.100 0.216 0.000 1.039 37 G HN 0.414 nan 8.290 nan 0.000 0.509 38 H N -1.928 117.177 119.070 0.059 0.000 2.755 38 H HA 0.318 4.863 4.556 -0.017 0.000 0.273 38 H C 0.338 175.649 175.328 -0.027 0.000 1.055 38 H CA -0.289 55.758 56.048 -0.003 0.000 1.191 38 H CB 0.051 29.815 29.762 0.005 0.000 1.536 38 H HN 0.210 nan 8.280 nan 0.000 0.529 39 M N 3.168 122.602 119.600 -0.275 0.000 2.277 39 M HA 0.333 4.802 4.480 -0.018 0.000 0.350 39 M C -2.342 173.855 176.300 -0.170 0.000 1.180 39 M CA -1.809 53.384 55.300 -0.179 0.000 1.103 39 M CB 1.686 34.169 32.600 -0.195 0.000 1.577 39 M HN 0.002 nan 8.290 nan 0.000 0.459 40 P HA 0.147 nan 4.420 nan 0.000 0.282 40 P C -0.571 176.667 177.300 -0.104 0.000 1.287 40 P CA -0.406 62.626 63.100 -0.113 0.000 0.792 40 P CB 0.540 32.214 31.700 -0.043 0.000 1.163 41 K N -1.205 119.158 120.400 -0.062 0.000 2.283 41 K HA -0.022 4.287 4.320 -0.018 0.000 0.202 41 K C 0.663 177.314 176.600 0.086 0.000 1.048 41 K CA 1.053 57.339 56.287 -0.002 0.000 0.948 41 K CB -1.157 31.383 32.500 0.067 0.000 0.742 41 K HN 0.417 nan 8.250 nan 0.000 0.458 42 T N -1.296 113.307 114.554 0.082 0.000 3.185 42 T HA 0.480 4.819 4.350 -0.018 0.000 0.287 42 T C 0.907 175.667 174.700 0.101 0.000 1.051 42 T CA -0.198 61.980 62.100 0.130 0.000 1.051 42 T CB 0.673 69.594 68.868 0.090 0.000 1.034 42 T HN 0.490 nan 8.240 nan 0.000 0.685 43 G N 2.914 111.800 108.800 0.144 0.000 2.481 43 G HA2 -0.164 3.786 3.960 -0.018 0.000 0.200 43 G HA3 -0.164 3.786 3.960 -0.018 0.000 0.200 43 G C 0.175 175.018 174.900 -0.095 0.000 1.012 43 G CA 0.003 45.158 45.100 0.093 0.000 0.676 43 G HN 0.738 nan 8.290 nan 0.000 0.488 44 M N 2.304 121.765 119.600 -0.231 0.000 3.470 44 M HA 0.575 5.044 4.480 -0.018 0.000 0.454 44 M C 0.612 176.619 176.300 -0.489 0.000 1.631 44 M CA -0.174 54.923 55.300 -0.337 0.000 0.732 44 M CB 0.399 32.920 32.600 -0.132 0.000 1.454 44 M HN 0.611 nan 8.290 nan 0.000 0.521 45 G N 0.289 108.669 108.800 -0.700 0.000 2.503 45 G HA2 0.507 4.456 3.960 -0.018 0.000 0.257 45 G HA3 0.507 4.456 3.960 -0.018 0.000 0.257 45 G C -0.861 173.781 174.900 -0.431 0.000 1.214 45 G CA -0.093 44.796 45.100 -0.352 0.000 0.839 45 G HN 0.589 nan 8.290 nan 0.000 0.559 46 H N 0.095 119.333 119.070 0.279 0.000 2.961 46 H HA 0.399 4.946 4.556 -0.015 0.000 0.371 46 H C -0.263 175.400 175.328 0.558 0.000 1.190 46 H CA -0.739 55.547 56.048 0.397 0.000 1.138 46 H CB 2.541 32.592 29.762 0.481 0.000 1.816 46 H HN 0.706 nan 8.280 nan 0.000 0.551 47 N N -0.073 118.975 118.700 0.580 0.000 3.157 47 N HA 0.254 4.983 4.740 -0.018 0.000 0.291 47 N C -1.689 173.876 175.510 0.092 0.000 1.515 47 N CA -0.952 52.337 53.050 0.399 0.000 0.807 47 N CB 1.828 40.529 38.487 0.356 0.000 1.672 47 N HN 0.662 nan 8.380 nan 0.000 0.592 48 W N 0.695 121.853 121.300 -0.236 0.000 2.687 48 W HA 0.680 5.332 4.660 -0.014 0.000 0.328 48 W C -2.009 174.402 176.519 -0.180 0.000 1.012 48 W CA -0.489 56.657 57.345 -0.331 0.000 1.262 48 W CB 1.140 30.213 29.460 -0.645 0.000 1.331 48 W HN 0.367 nan 8.180 nan 0.000 0.433 49 V N 7.391 126.919 119.914 -0.644 0.000 2.495 49 V HA 0.493 4.602 4.120 -0.018 0.000 0.298 49 V C -0.858 174.683 176.094 -0.921 0.000 1.031 49 V CA -1.001 60.886 62.300 -0.688 0.000 0.871 49 V CB 1.504 32.735 31.823 -0.986 0.000 0.988 49 V HN 0.413 nan 8.190 nan 0.000 0.432 50 L N 4.620 125.495 121.223 -0.579 0.000 2.322 50 L HA 0.977 5.306 4.340 -0.018 0.000 0.281 50 L C -0.099 176.714 176.870 -0.094 0.000 1.014 50 L CA 0.075 54.654 54.840 -0.434 0.000 0.815 50 L CB 1.268 43.006 42.059 -0.535 0.000 1.247 50 L HN 0.856 nan 8.230 nan 0.000 0.421 51 A N 4.104 126.983 122.820 0.098 0.000 2.594 51 A HA 0.646 4.955 4.320 -0.018 0.000 0.291 51 A C -1.059 176.658 177.584 0.221 0.000 1.105 51 A CA -0.908 51.230 52.037 0.169 0.000 0.694 51 A CB 1.096 20.221 19.000 0.208 0.000 1.291 51 A HN 0.642 nan 8.150 nan 0.000 0.410 52 K N 0.473 120.968 120.400 0.158 0.000 2.414 52 K HA 0.210 4.519 4.320 -0.018 0.000 0.272 52 K C 0.967 177.543 176.600 -0.040 0.000 0.993 52 K CA 0.262 56.539 56.287 -0.017 0.000 0.964 52 K CB 0.563 33.008 32.500 -0.092 0.000 0.925 52 K HN 0.598 nan 8.250 nan 0.000 0.487 53 S N 1.545 117.186 115.700 -0.098 0.000 2.400 53 S HA -0.215 4.244 4.470 -0.018 0.000 0.232 53 S C 1.818 176.367 174.600 -0.086 0.000 1.025 53 S CA 1.504 59.656 58.200 -0.081 0.000 0.993 53 S CB -0.154 62.992 63.200 -0.090 0.000 0.808 53 S HN 0.757 nan 8.310 nan 0.000 0.478 54 A N 1.153 123.920 122.820 -0.088 0.000 2.119 54 A HA -0.058 4.252 4.320 -0.018 0.000 0.217 54 A C 1.455 178.996 177.584 -0.072 0.000 1.153 54 A CA 1.134 53.126 52.037 -0.075 0.000 0.692 54 A CB -0.179 18.780 19.000 -0.069 0.000 0.799 54 A HN 0.301 nan 8.150 nan 0.000 0.458 55 D N -0.946 119.412 120.400 -0.070 0.000 2.360 55 D HA 0.087 4.716 4.640 -0.018 0.000 0.210 55 D C 1.842 178.069 176.300 -0.122 0.000 1.047 55 D CA 0.286 54.245 54.000 -0.068 0.000 0.854 55 D CB 0.220 41.003 40.800 -0.028 0.000 0.936 55 D HN 0.179 nan 8.370 nan 0.000 0.514 56 V N 1.246 121.047 119.914 -0.190 0.000 2.282 56 V HA -0.227 3.882 4.120 -0.018 0.000 0.249 56 V C 2.608 178.415 176.094 -0.477 0.000 1.057 56 V CA 2.263 64.296 62.300 -0.444 0.000 1.032 56 V CB -0.985 30.538 31.823 -0.501 0.000 0.645 56 V HN 0.258 nan 8.190 nan 0.000 0.447 57 G N -0.403 108.234 108.800 -0.271 0.000 2.491 57 G HA2 -0.306 3.643 3.960 -0.018 0.000 0.218 57 G HA3 -0.306 3.643 3.960 -0.018 0.000 0.218 57 G C 1.261 175.998 174.900 -0.272 0.000 1.180 57 G CA 1.271 46.220 45.100 -0.251 0.000 0.774 57 G HN 0.514 nan 8.290 nan 0.000 0.562 58 D N -0.148 120.148 120.400 -0.173 0.000 2.144 58 D HA -0.046 4.584 4.640 -0.018 0.000 0.200 58 D C 2.787 179.011 176.300 -0.128 0.000 0.978 58 D CA 0.487 54.414 54.000 -0.123 0.000 0.833 58 D CB -0.380 40.374 40.800 -0.076 0.000 0.961 58 D HN 0.193 nan 8.370 nan 0.000 0.470 59 V N 1.279 121.114 119.914 -0.132 0.000 2.343 59 V HA -0.238 3.871 4.120 -0.018 0.000 0.247 59 V C 2.481 178.525 176.094 -0.083 0.000 1.051 59 V CA 1.825 64.091 62.300 -0.057 0.000 1.036 59 V CB -0.761 31.104 31.823 0.070 0.000 0.654 59 V HN 0.186 nan 8.190 nan 0.000 0.451 60 A N -0.396 122.259 122.820 -0.276 0.000 1.902 60 A HA -0.226 4.083 4.320 -0.018 0.000 0.217 60 A C 2.301 179.704 177.584 -0.301 0.000 1.181 60 A CA 1.923 53.720 52.037 -0.401 0.000 0.623 60 A CB -0.423 17.839 19.000 -1.230 0.000 0.818 60 A HN 0.530 nan 8.150 nan 0.000 0.443 61 K N -0.312 119.931 120.400 -0.261 0.000 2.009 61 K HA -0.164 4.145 4.320 -0.018 0.000 0.210 61 K C 2.028 178.653 176.600 0.041 0.000 1.049 61 K CA 1.729 57.960 56.287 -0.093 0.000 0.929 61 K CB -0.204 32.266 32.500 -0.049 0.000 0.714 61 K HN 0.607 nan 8.250 nan 0.000 0.440 62 E N -0.264 119.947 120.200 0.019 0.000 2.107 62 E HA -0.105 4.234 4.350 -0.018 0.000 0.191 62 E C 2.209 178.852 176.600 0.072 0.000 0.982 62 E CA 0.949 57.390 56.400 0.069 0.000 0.809 62 E CB -0.118 29.587 29.700 0.009 0.000 0.756 62 E HN 0.437 nan 8.360 nan 0.000 0.459 63 G N 1.555 110.366 108.800 0.018 0.000 2.422 63 G HA2 -0.253 3.696 3.960 -0.018 0.000 0.218 63 G HA3 -0.253 3.696 3.960 -0.018 0.000 0.218 63 G C 1.718 176.672 174.900 0.090 0.000 1.146 63 G CA 0.871 45.994 45.100 0.039 0.000 0.769 63 G HN 0.330 nan 8.290 nan 0.000 0.547 64 A N 0.360 123.166 122.820 -0.024 0.000 1.972 64 A HA -0.043 4.266 4.320 -0.018 0.000 0.219 64 A C 1.992 179.479 177.584 -0.162 0.000 1.169 64 A CA 1.708 53.659 52.037 -0.143 0.000 0.635 64 A CB -0.539 18.262 19.000 -0.332 0.000 0.810 64 A HN 0.534 nan 8.150 nan 0.000 0.446 65 H N -1.271 117.834 119.070 0.059 0.000 2.539 65 H HA 0.415 4.960 4.556 -0.019 0.000 0.267 65 H C 1.979 177.321 175.328 0.024 0.000 0.982 65 H CA 0.483 56.556 56.048 0.040 0.000 1.146 65 H CB 0.193 29.957 29.762 0.005 0.000 1.382 65 H HN 0.513 nan 8.280 nan 0.000 0.577 66 A N 0.563 123.442 122.820 0.098 0.000 2.119 66 A HA 0.360 4.669 4.320 -0.018 0.000 0.216 66 A C 1.367 178.891 177.584 -0.101 0.000 1.152 66 A CA 0.770 52.808 52.037 0.002 0.000 0.708 66 A CB -0.362 18.620 19.000 -0.030 0.000 0.805 66 A HN 0.512 nan 8.150 nan 0.000 0.460 67 G N -2.837 105.867 108.800 -0.160 0.000 2.690 67 G HA2 0.251 4.200 3.960 -0.018 0.000 0.686 67 G HA3 0.251 4.200 3.960 -0.018 0.000 0.686 67 G C 0.709 175.046 174.900 -0.939 0.000 1.277 67 G CA -0.157 44.729 45.100 -0.358 0.000 0.799 67 G HN 1.310 nan 8.290 nan 0.000 0.613 68 A N -0.239 122.018 122.820 -0.938 0.000 1.972 68 A HA 0.037 4.346 4.320 -0.018 0.000 0.219 68 A C 1.955 179.283 177.584 -0.426 0.000 1.169 68 A CA 2.341 53.837 52.037 -0.902 0.000 0.635 68 A CB -0.273 18.557 19.000 -0.283 0.000 0.810 68 A HN 0.763 nan 8.150 nan 0.000 0.446 69 D N -0.106 120.135 120.400 -0.265 0.000 2.310 69 D HA -0.069 4.560 4.640 -0.018 0.000 0.212 69 D C 0.470 176.700 176.300 -0.117 0.000 0.965 69 D CA 0.658 54.577 54.000 -0.136 0.000 0.879 69 D CB -0.101 40.648 40.800 -0.083 0.000 0.921 69 D HN 0.357 nan 8.370 nan 0.000 0.510 70 N N 0.635 119.225 118.700 -0.183 0.000 2.251 70 N HA 0.015 4.744 4.740 -0.018 0.000 0.217 70 N C -0.356 175.087 175.510 -0.112 0.000 1.124 70 N CA -0.050 52.933 53.050 -0.112 0.000 0.843 70 N CB 0.358 38.779 38.487 -0.110 0.000 1.024 70 N HN 0.110 nan 8.380 nan 0.000 0.501 71 N N 0.150 118.757 118.700 -0.155 0.000 2.714 71 N HA -0.232 4.497 4.740 -0.018 0.000 0.250 71 N C -0.845 174.689 175.510 0.040 0.000 1.117 71 N CA 0.344 53.390 53.050 -0.007 0.000 0.719 71 N CB -1.530 37.097 38.487 0.233 0.000 1.081 71 N HN 0.215 nan 8.380 nan 0.000 0.557 72 F N -3.253 116.688 119.950 -0.015 0.000 3.091 72 F HA -0.233 4.283 4.527 -0.018 0.000 0.288 72 F C -0.353 175.384 175.800 -0.104 0.000 0.907 72 F CA 0.395 58.356 58.000 -0.065 0.000 1.028 72 F CB -1.808 37.150 39.000 -0.070 0.000 1.022 72 F HN -0.012 nan 8.300 nan 0.000 0.665 73 V N -0.519 119.348 119.914 -0.078 0.000 2.577 73 V HA 0.361 4.471 4.120 -0.018 0.000 0.303 73 V C 0.461 176.449 176.094 -0.176 0.000 1.042 73 V CA -1.054 61.114 62.300 -0.220 0.000 0.872 73 V CB 2.185 33.638 31.823 -0.617 0.000 0.998 73 V HN 0.148 nan 8.190 nan 0.000 0.423 74 T N 7.391 121.873 114.554 -0.120 0.000 2.902 74 T HA 0.151 4.490 4.350 -0.018 0.000 0.301 74 T C -2.373 172.275 174.700 -0.087 0.000 1.012 74 T CA -0.302 61.752 62.100 -0.076 0.000 1.151 74 T CB 0.432 69.272 68.868 -0.045 0.000 0.946 74 T HN 0.447 nan 8.240 nan 0.000 0.542 75 P HA 0.194 nan 4.420 nan 0.000 0.263 75 P C 0.951 178.245 177.300 -0.010 0.000 1.195 75 P CA 0.471 63.558 63.100 -0.022 0.000 0.762 75 P CB 0.135 31.833 31.700 -0.005 0.000 0.799 76 G N 2.256 111.061 108.800 0.009 0.000 2.160 76 G HA2 -0.244 3.705 3.960 -0.018 0.000 0.251 76 G HA3 -0.244 3.705 3.960 -0.018 0.000 0.251 76 G C 0.107 175.010 174.900 0.004 0.000 1.008 76 G CA -0.157 44.955 45.100 0.020 0.000 0.724 76 G HN 0.641 nan 8.290 nan 0.000 0.514 77 D N 0.904 121.290 120.400 -0.024 0.000 2.389 77 D HA 0.107 4.736 4.640 -0.018 0.000 0.263 77 D C 1.924 178.222 176.300 -0.003 0.000 1.255 77 D CA 0.202 54.184 54.000 -0.029 0.000 0.914 77 D CB 0.580 41.340 40.800 -0.068 0.000 1.116 77 D HN 0.475 nan 8.370 nan 0.000 0.502 78 K N 4.224 124.628 120.400 0.007 0.000 2.439 78 K HA -0.118 4.191 4.320 -0.018 0.000 0.197 78 K C 1.019 177.633 176.600 0.023 0.000 1.041 78 K CA 0.552 56.852 56.287 0.021 0.000 0.970 78 K CB 0.021 32.532 32.500 0.019 0.000 0.773 78 K HN 0.359 nan 8.250 nan 0.000 0.479 79 R N 0.785 121.294 120.500 0.014 0.000 2.275 79 R HA 0.142 4.471 4.340 -0.018 0.000 0.199 79 R C 0.214 176.535 176.300 0.036 0.000 0.989 79 R CA 0.014 56.128 56.100 0.024 0.000 1.016 79 R CB 0.239 30.547 30.300 0.013 0.000 0.918 79 R HN -0.093 nan 8.270 nan 0.000 0.473 80 V N 2.401 122.328 119.914 0.021 0.000 2.408 80 V HA 0.016 4.125 4.120 -0.018 0.000 0.267 80 V C 1.364 177.486 176.094 0.047 0.000 1.047 80 V CA -0.025 62.288 62.300 0.020 0.000 0.937 80 V CB 1.131 32.927 31.823 -0.045 0.000 0.999 80 V HN 0.166 nan 8.190 nan 0.000 0.472 81 I N 3.567 124.145 120.570 0.012 0.000 2.333 81 I HA 0.167 4.326 4.170 -0.018 0.000 0.246 81 I C 1.056 177.168 176.117 -0.008 0.000 1.106 81 I CA 1.201 62.484 61.300 -0.028 0.000 1.411 81 I CB -0.450 37.463 38.000 -0.145 0.000 1.082 81 I HN 0.704 nan 8.210 nan 0.000 0.420 82 A N 0.408 123.235 122.820 0.012 0.000 2.589 82 A HA 0.655 4.964 4.320 -0.018 0.000 0.296 82 A C -1.244 176.519 177.584 0.299 0.000 1.062 82 A CA -0.463 51.658 52.037 0.140 0.000 0.686 82 A CB 1.263 20.297 19.000 0.055 0.000 1.282 82 A HN 0.190 nan 8.150 nan 0.000 0.404 83 F N -0.752 119.270 119.950 0.120 0.000 2.686 83 F HA 0.862 5.376 4.527 -0.022 0.000 0.311 83 F C -0.176 175.730 175.800 0.178 0.000 1.128 83 F CA -0.274 57.802 58.000 0.125 0.000 0.946 83 F CB 1.423 40.434 39.000 0.018 0.000 1.336 83 F HN 0.791 nan 8.300 nan 0.000 0.457 84 T N -0.802 113.905 114.554 0.254 0.000 2.940 84 T HA 0.750 5.089 4.350 -0.018 0.000 0.288 84 T C -3.016 171.841 174.700 0.261 0.000 1.033 84 T CA -2.473 59.698 62.100 0.118 0.000 1.033 84 T CB 1.890 70.895 68.868 0.228 0.000 1.079 84 T HN 0.478 nan 8.240 nan 0.000 0.496 85 P HA 0.225 nan 4.420 nan 0.000 0.271 85 P C -0.011 177.477 177.300 0.314 0.000 1.233 85 P CA -0.682 62.568 63.100 0.250 0.000 0.789 85 P CB 0.297 32.086 31.700 0.149 0.000 0.951 86 I N 2.284 123.042 120.570 0.313 0.000 2.648 86 I HA 0.084 4.243 4.170 -0.018 0.000 0.284 86 I C 0.779 177.064 176.117 0.281 0.000 1.153 86 I CA 0.431 61.941 61.300 0.350 0.000 1.426 86 I CB -0.652 37.568 38.000 0.367 0.000 1.381 86 I HN 0.302 nan 8.210 nan 0.000 0.571 87 I N 2.283 123.040 120.570 0.312 0.000 2.730 87 I HA 0.849 5.008 4.170 -0.018 0.000 0.298 87 I C 0.038 176.247 176.117 0.153 0.000 1.089 87 I CA -0.678 60.745 61.300 0.205 0.000 1.041 87 I CB 2.130 40.241 38.000 0.186 0.000 1.235 87 I HN 0.494 nan 8.210 nan 0.000 0.423 88 G N 2.195 110.967 108.800 -0.048 0.000 2.820 88 G HA2 0.599 4.548 3.960 -0.018 0.000 0.291 88 G HA3 0.599 4.548 3.960 -0.018 0.000 0.291 88 G C -0.127 174.338 174.900 -0.724 0.000 1.323 88 G CA -0.852 44.039 45.100 -0.348 0.000 1.055 88 G HN 1.019 nan 8.290 nan 0.000 0.520 89 G N -1.610 106.585 108.800 -1.008 0.000 2.224 89 G HA2 0.469 4.418 3.960 -0.018 0.000 0.239 89 G HA3 0.469 4.418 3.960 -0.018 0.000 0.239 89 G C 1.294 176.041 174.900 -0.256 0.000 1.240 89 G CA 0.951 45.650 45.100 -0.668 0.000 0.896 89 G HN 2.028 nan 8.290 nan 0.000 0.496 90 G N 1.544 110.271 108.800 -0.122 0.000 2.179 90 G HA2 -0.233 3.716 3.960 -0.018 0.000 0.260 90 G HA3 -0.233 3.716 3.960 -0.018 0.000 0.260 90 G C 0.231 175.100 174.900 -0.051 0.000 0.977 90 G CA 0.660 45.728 45.100 -0.054 0.000 0.641 90 G HN 0.814 nan 8.290 nan 0.000 0.533 91 E N -0.117 120.042 120.200 -0.068 0.000 2.222 91 E HA 0.698 5.037 4.350 -0.018 0.000 0.267 91 E C -0.097 176.487 176.600 -0.027 0.000 0.963 91 E CA -0.669 55.710 56.400 -0.036 0.000 0.837 91 E CB 1.332 31.017 29.700 -0.025 0.000 1.183 91 E HN 0.284 nan 8.360 nan 0.000 0.403 92 K N 0.544 120.936 120.400 -0.015 0.000 2.435 92 K HA 0.580 4.889 4.320 -0.018 0.000 0.251 92 K C -0.706 175.906 176.600 0.021 0.000 0.954 92 K CA -0.635 55.640 56.287 -0.020 0.000 0.820 92 K CB 2.461 34.944 32.500 -0.029 0.000 1.292 92 K HN 0.388 nan 8.250 nan 0.000 0.436 93 T N -0.471 114.113 114.554 0.051 0.000 2.671 93 T HA 0.644 4.983 4.350 -0.018 0.000 0.300 93 T C -1.754 172.982 174.700 0.059 0.000 1.238 93 T CA -0.407 61.737 62.100 0.074 0.000 1.020 93 T CB 1.452 70.403 68.868 0.138 0.000 1.503 93 T HN 0.787 nan 8.240 nan 0.000 0.497 94 S N -0.318 115.398 115.700 0.027 0.000 2.636 94 S HA 0.796 5.255 4.470 -0.018 0.000 0.268 94 S C -1.701 172.873 174.600 -0.043 0.000 1.159 94 S CA -0.560 57.620 58.200 -0.033 0.000 0.815 94 S CB 1.289 64.442 63.200 -0.078 0.000 1.130 94 S HN 1.286 nan 8.310 nan 0.000 0.471 95 V N 0.440 120.307 119.914 -0.079 0.000 2.969 95 V HA 0.798 4.907 4.120 -0.018 0.000 0.304 95 V C -1.669 174.417 176.094 -0.014 0.000 1.192 95 V CA -0.506 61.785 62.300 -0.015 0.000 0.962 95 V CB 1.968 33.833 31.823 0.070 0.000 1.045 95 V HN 1.209 nan 8.190 nan 0.000 0.428 96 K N 5.688 126.094 120.400 0.010 0.000 2.324 96 K HA 0.795 5.104 4.320 -0.018 0.000 0.253 96 K C -1.496 175.152 176.600 0.081 0.000 0.932 96 K CA -0.536 55.712 56.287 -0.064 0.000 0.799 96 K CB 1.690 34.125 32.500 -0.109 0.000 1.154 96 K HN 0.663 nan 8.250 nan 0.000 0.425 97 F N -0.086 119.889 119.950 0.041 0.000 2.613 97 F HA 0.540 5.056 4.527 -0.018 0.000 0.314 97 F C -0.864 174.971 175.800 0.058 0.000 1.075 97 F CA -1.305 56.728 58.000 0.055 0.000 0.945 97 F CB 1.035 40.084 39.000 0.082 0.000 1.310 97 F HN 0.190 nan 8.300 nan 0.000 0.467 98 K N 1.281 121.834 120.400 0.255 0.000 2.276 98 K HA 0.365 4.674 4.320 -0.018 0.000 0.283 98 K C 0.521 177.250 176.600 0.215 0.000 1.044 98 K CA -0.521 55.851 56.287 0.143 0.000 0.944 98 K CB 1.927 34.492 32.500 0.109 0.000 1.012 98 K HN 0.661 nan 8.250 nan 0.000 0.472 99 V N 2.001 121.984 119.914 0.116 0.000 2.759 99 V HA -0.220 3.889 4.120 -0.018 0.000 0.256 99 V C 2.091 178.242 176.094 0.094 0.000 1.080 99 V CA 2.123 64.492 62.300 0.114 0.000 1.101 99 V CB -0.446 31.404 31.823 0.045 0.000 0.698 99 V HN 0.907 nan 8.190 nan 0.000 0.477 100 S N 0.888 116.637 115.700 0.082 0.000 2.507 100 S HA -0.015 4.444 4.470 -0.018 0.000 0.235 100 S C 1.904 176.549 174.600 0.074 0.000 0.988 100 S CA 0.952 59.193 58.200 0.068 0.000 0.944 100 S CB -0.268 62.965 63.200 0.056 0.000 0.762 100 S HN 0.551 nan 8.310 nan 0.000 0.526 101 A N 0.937 123.812 122.820 0.091 0.000 2.168 101 A HA 0.405 4.714 4.320 -0.018 0.000 0.215 101 A C 0.900 178.511 177.584 0.044 0.000 1.152 101 A CA 0.196 52.276 52.037 0.072 0.000 0.716 101 A CB -0.378 18.669 19.000 0.078 0.000 0.794 101 A HN 0.581 nan 8.150 nan 0.000 0.465 102 L N -0.453 120.787 121.223 0.028 0.000 2.360 102 L HA 0.503 4.832 4.340 -0.018 0.000 0.271 102 L C 0.370 177.319 176.870 0.131 0.000 1.057 102 L CA -0.487 54.351 54.840 -0.002 0.000 0.803 102 L CB 1.724 43.697 42.059 -0.143 0.000 1.207 102 L HN 0.134 nan 8.230 nan 0.000 0.445 103 S N 0.170 116.035 115.700 0.274 0.000 2.568 103 S HA 0.343 4.802 4.470 -0.018 0.000 0.302 103 S C 0.480 175.198 174.600 0.197 0.000 1.082 103 S CA -0.727 57.587 58.200 0.191 0.000 1.009 103 S CB 1.666 64.958 63.200 0.154 0.000 1.069 103 S HN 0.646 nan 8.310 nan 0.000 0.500 104 K N 1.172 121.639 120.400 0.112 0.000 2.432 104 K HA 0.052 4.361 4.320 -0.018 0.000 0.196 104 K C 0.068 176.699 176.600 0.052 0.000 1.038 104 K CA 0.583 56.921 56.287 0.085 0.000 0.986 104 K CB 0.052 32.586 32.500 0.057 0.000 0.782 104 K HN 0.527 nan 8.250 nan 0.000 0.485 105 D N 0.714 121.137 120.400 0.037 0.000 2.349 105 D HA 0.019 4.648 4.640 -0.018 0.000 0.215 105 D C 0.359 176.630 176.300 -0.049 0.000 1.016 105 D CA 0.712 54.712 54.000 -0.001 0.000 0.870 105 D CB 0.417 41.218 40.800 0.003 0.000 0.917 105 D HN 0.091 nan 8.370 nan 0.000 0.524 106 E N 0.065 120.209 120.200 -0.094 0.000 2.281 106 E HA 0.669 5.008 4.350 -0.018 0.000 0.262 106 E C -0.678 175.674 176.600 -0.413 0.000 0.933 106 E CA -0.892 55.342 56.400 -0.276 0.000 0.809 106 E CB 2.475 31.919 29.700 -0.426 0.000 1.242 106 E HN -0.084 nan 8.360 nan 0.000 0.418 107 A N 1.667 124.217 122.820 -0.450 0.000 2.324 107 A HA 0.664 4.973 4.320 -0.018 0.000 0.330 107 A C -1.403 175.864 177.584 -0.527 0.000 1.165 107 A CA -0.405 51.424 52.037 -0.347 0.000 0.813 107 A CB 0.443 19.341 19.000 -0.169 0.000 1.197 107 A HN 0.492 nan 8.150 nan 0.000 0.484 108 Y N -0.122 120.178 120.300 -0.001 0.000 2.524 108 Y HA 0.669 5.200 4.550 -0.031 0.000 0.344 108 Y C 0.465 176.362 175.900 -0.005 0.000 1.012 108 Y CA -0.414 57.685 58.100 -0.001 0.000 1.068 108 Y CB 2.774 41.240 38.460 0.009 0.000 1.249 108 Y HN 0.594 nan 8.280 nan 0.000 0.468 109 T N 2.205 116.854 114.554 0.157 0.000 2.916 109 T HA 0.446 4.785 4.350 -0.018 0.000 0.298 109 T C -1.542 173.208 174.700 0.082 0.000 1.031 109 T CA -0.846 61.283 62.100 0.047 0.000 0.993 109 T CB 0.651 69.526 68.868 0.012 0.000 1.045 109 T HN 0.450 nan 8.240 nan 0.000 0.454 110 Y N 1.804 122.079 120.300 -0.042 0.000 2.446 110 Y HA 0.885 5.446 4.550 0.019 0.000 0.338 110 Y C -0.835 175.031 175.900 -0.057 0.000 1.055 110 Y CA -1.796 56.057 58.100 -0.410 0.000 1.101 110 Y CB 0.897 38.750 38.460 -1.012 0.000 1.221 110 Y HN 0.681 nan 8.280 nan 0.000 0.460 111 F N 0.025 119.910 119.950 -0.107 0.000 2.741 111 F HA 0.587 5.096 4.527 -0.030 0.000 0.311 111 F C -1.647 174.282 175.800 0.215 0.000 1.149 111 F CA -2.104 55.988 58.000 0.154 0.000 0.930 111 F CB 0.465 39.540 39.000 0.125 0.000 1.312 111 F HN 0.846 nan 8.300 nan 0.000 0.450 112 C N 1.908 121.445 119.300 0.395 0.000 2.330 112 C HA 0.656 5.105 4.460 -0.018 0.000 0.344 112 C C 1.264 176.471 174.990 0.361 0.000 1.273 112 C CA 0.454 59.645 59.018 0.289 0.000 1.879 112 C CB 0.259 28.191 27.740 0.320 0.000 2.376 112 C HN 0.979 nan 8.230 nan 0.000 0.534 113 S N 3.823 119.648 115.700 0.209 0.000 2.557 113 S HA 0.091 4.551 4.470 -0.018 0.000 0.223 113 S C 0.043 174.652 174.600 0.015 0.000 0.969 113 S CA -0.251 58.071 58.200 0.203 0.000 0.927 113 S CB -0.459 62.833 63.200 0.153 0.000 0.806 113 S HN 0.868 nan 8.310 nan 0.000 0.489 114 Y N 4.104 124.299 120.300 -0.176 0.000 2.712 114 Y HA 0.249 4.787 4.550 -0.021 0.000 0.333 114 Y C -2.622 172.894 175.900 -0.641 0.000 1.225 114 Y CA -1.771 55.925 58.100 -0.672 0.000 1.499 114 Y CB 0.040 38.073 38.460 -0.712 0.000 1.288 114 Y HN 0.093 nan 8.280 nan 0.000 0.575 115 P HA 0.008 nan 4.420 nan 0.000 0.257 115 P C 0.434 177.632 177.300 -0.170 0.000 1.162 115 P CA 2.240 64.992 63.100 -0.579 0.000 0.762 115 P CB 0.116 31.385 31.700 -0.718 0.000 0.753 116 G N 2.390 111.218 108.800 0.047 0.000 2.176 116 G HA2 -0.305 3.644 3.960 -0.018 0.000 0.253 116 G HA3 -0.305 3.644 3.960 -0.018 0.000 0.253 116 G C 0.892 176.000 174.900 0.347 0.000 0.979 116 G CA 0.106 45.323 45.100 0.195 0.000 0.641 116 G HN 0.693 nan 8.290 nan 0.000 0.530 117 H N -1.212 117.974 119.070 0.194 0.000 2.582 117 H HA 0.146 4.689 4.556 -0.020 0.000 0.269 117 H C 2.391 177.821 175.328 0.171 0.000 0.962 117 H CA 0.522 56.672 56.048 0.170 0.000 1.230 117 H CB 0.026 29.926 29.762 0.229 0.000 1.445 117 H HN 0.581 nan 8.280 nan 0.000 0.528 118 F N 2.354 122.424 119.950 0.202 0.000 2.216 118 F HA -0.190 4.320 4.527 -0.028 0.000 0.300 118 F C 2.400 178.231 175.800 0.052 0.000 1.085 118 F CA 1.135 59.228 58.000 0.155 0.000 1.326 118 F CB -0.769 38.296 39.000 0.108 0.000 1.027 118 F HN -0.027 nan 8.300 nan 0.000 0.497 119 S N 0.143 115.450 115.700 -0.656 0.000 2.399 119 S HA -0.197 4.262 4.470 -0.018 0.000 0.231 119 S C 1.930 176.359 174.600 -0.285 0.000 1.022 119 S CA 1.576 59.396 58.200 -0.633 0.000 0.983 119 S CB -0.638 62.264 63.200 -0.498 0.000 0.803 119 S HN 0.625 nan 8.310 nan 0.000 0.480 120 M N -0.516 118.989 119.600 -0.159 0.000 2.653 120 M HA 0.430 4.899 4.480 -0.018 0.000 0.259 120 M C 0.792 177.048 176.300 -0.073 0.000 1.244 120 M CA 0.230 55.464 55.300 -0.109 0.000 1.163 120 M CB 0.400 32.935 32.600 -0.108 0.000 1.309 120 M HN 0.277 nan 8.290 nan 0.000 0.509 121 M N 2.661 122.227 119.600 -0.057 0.000 2.589 121 M HA 0.254 4.723 4.480 -0.018 0.000 0.340 121 M C -0.686 175.719 176.300 0.175 0.000 1.308 121 M CA 0.043 55.287 55.300 -0.093 0.000 1.332 121 M CB -0.122 32.333 32.600 -0.242 0.000 1.219 121 M HN 0.042 nan 8.290 nan 0.000 0.467 122 R N 2.014 122.643 120.500 0.215 0.000 2.692 122 R HA 0.920 5.250 4.340 -0.018 0.000 0.269 122 R C -1.232 175.000 176.300 -0.112 0.000 1.030 122 R CA -1.192 54.994 56.100 0.143 0.000 0.882 122 R CB 1.120 31.454 30.300 0.057 0.000 1.250 122 R HN 0.504 nan 8.270 nan 0.000 0.465 123 G N -0.230 108.179 108.800 -0.651 0.000 2.645 123 G HA2 0.499 4.448 3.960 -0.018 0.000 0.292 123 G HA3 0.499 4.448 3.960 -0.018 0.000 0.292 123 G C -1.646 172.828 174.900 -0.710 0.000 1.415 123 G CA -0.501 44.122 45.100 -0.796 0.000 0.785 123 G HN 0.525 nan 8.290 nan 0.000 0.483 124 T N -0.506 113.890 114.554 -0.263 0.000 2.855 124 T HA 0.664 5.004 4.350 -0.018 0.000 0.281 124 T C -0.896 173.924 174.700 0.201 0.000 1.007 124 T CA -0.451 61.630 62.100 -0.032 0.000 1.009 124 T CB 1.043 69.920 68.868 0.014 0.000 0.983 124 T HN 0.647 nan 8.240 nan 0.000 0.455 125 L N 5.354 126.730 121.223 0.254 0.000 2.362 125 L HA 0.766 5.095 4.340 -0.018 0.000 0.275 125 L C -1.028 175.971 176.870 0.214 0.000 0.998 125 L CA -0.639 54.373 54.840 0.286 0.000 0.820 125 L CB 1.155 43.409 42.059 0.324 0.000 1.270 125 L HN 0.648 nan 8.230 nan 0.000 0.415 126 K N 4.347 124.830 120.400 0.138 0.000 2.508 126 K HA 0.409 4.718 4.320 -0.018 0.000 0.260 126 K C -1.588 175.044 176.600 0.053 0.000 0.949 126 K CA -0.958 55.406 56.287 0.129 0.000 0.834 126 K CB 2.333 34.894 32.500 0.101 0.000 1.365 126 K HN 0.452 nan 8.250 nan 0.000 0.437 127 L N 1.644 122.907 121.223 0.067 0.000 2.313 127 L HA 0.221 4.550 4.340 -0.018 0.000 0.282 127 L C -0.135 176.749 176.870 0.023 0.000 1.092 127 L CA 0.440 55.293 54.840 0.022 0.000 0.831 127 L CB 0.404 42.496 42.059 0.055 0.000 1.159 127 L HN 0.598 nan 8.230 nan 0.000 0.442 128 E N 3.296 123.496 120.200 0.000 0.000 2.146 128 E HA 0.180 4.519 4.350 -0.018 0.000 0.282 128 E C -0.220 176.388 176.600 0.013 0.000 0.989 128 E CA -0.639 55.767 56.400 0.011 0.000 0.799 128 E CB 0.944 30.649 29.700 0.008 0.000 1.088 128 E HN 0.587 nan 8.360 nan 0.000 0.397 129 E N 0.000 120.211 120.200 0.019 0.000 2.725 129 E HA 0.000 4.339 4.350 -0.018 0.000 0.291 129 E CA 0.000 56.412 56.400 0.019 0.000 0.976 129 E CB 0.000 29.712 29.700 0.020 0.000 0.812 129 E HN 0.000 nan 8.360 nan 0.000 0.440