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 2rce_1_H DATA FIRST_RESID 41 DATA SEQUENCE DETPASYNLA VRRAAPAVVN VYNXXXXXXX XXXXXXRTLG SGVIMDQRGY DATA SEQUENCE IITNKHVIND ADQIIVALQD GRVFEALLVG SDSLTDLAVL KINATGGLPT DATA SEQUENCE IPINARRVPH IGDVVLAIGN PYNLGQTITQ GIISATGRIG LNPTGRQNFL DATA SEQUENCE QTDASINHGN XGGALVNSLG ELMGINTLSF DXXXXXXTPE GIGFAIPFQL DATA SEQUENCE ATKIMDKLIR D 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 41 D HA 0.000 nan 4.640 nan 0.000 0.175 41 D C 0.000 176.293 176.300 -0.011 0.000 2.045 41 D CA 0.000 53.995 54.000 -0.009 0.000 0.868 41 D CB 0.000 40.795 40.800 -0.008 0.000 0.688 42 E N 1.519 121.712 120.200 -0.012 0.000 2.316 42 E HA 0.379 4.728 4.350 -0.002 0.000 0.275 42 E C 0.097 176.686 176.600 -0.019 0.000 1.029 42 E CA -0.228 56.163 56.400 -0.015 0.000 0.871 42 E CB 0.741 30.432 29.700 -0.014 0.000 1.022 42 E HN -0.041 nan 8.360 nan 0.000 0.418 43 T N 0.994 115.534 114.554 -0.024 0.000 2.859 43 T HA 0.473 4.822 4.350 -0.002 0.000 0.281 43 T C -2.132 172.545 174.700 -0.039 0.000 1.005 43 T CA -2.032 60.050 62.100 -0.030 0.000 1.025 43 T CB 0.949 69.798 68.868 -0.032 0.000 0.977 43 T HN 0.334 nan 8.240 nan 0.000 0.458 44 P HA 0.424 nan 4.420 nan 0.000 0.268 44 P C -0.283 176.968 177.300 -0.081 0.000 1.204 44 P CA -0.446 62.623 63.100 -0.052 0.000 0.768 44 P CB 0.052 31.725 31.700 -0.044 0.000 0.842 45 A N 2.132 124.892 122.820 -0.099 0.000 2.511 45 A HA 0.442 4.761 4.320 -0.002 0.000 0.242 45 A C 0.450 177.894 177.584 -0.234 0.000 1.069 45 A CA 0.486 52.422 52.037 -0.168 0.000 0.763 45 A CB -0.263 18.643 19.000 -0.156 0.000 1.001 45 A HN 0.504 nan 8.150 nan 0.000 0.498 46 S N 0.758 116.239 115.700 -0.365 0.000 2.543 46 S HA 0.531 5.000 4.470 -0.002 0.000 0.274 46 S C -1.018 173.286 174.600 -0.494 0.000 1.149 46 S CA -0.507 57.484 58.200 -0.349 0.000 0.866 46 S CB 0.588 63.699 63.200 -0.148 0.000 1.111 46 S HN 0.552 nan 8.310 nan 0.000 0.457 47 Y N 2.955 123.255 120.300 -0.001 0.000 2.708 47 Y HA 0.369 4.918 4.550 -0.002 0.000 0.287 47 Y C 1.970 177.868 175.900 -0.003 0.000 1.145 47 Y CA -0.393 57.706 58.100 -0.003 0.000 1.249 47 Y CB 0.033 38.491 38.460 -0.003 0.000 1.152 47 Y HN 0.731 nan 8.280 nan 0.000 0.532 48 N N 0.784 119.522 118.700 0.063 0.000 2.223 48 N HA -0.189 4.549 4.740 -0.002 0.000 0.185 48 N C 1.883 177.418 175.510 0.042 0.000 1.016 48 N CA 0.878 53.955 53.050 0.045 0.000 0.863 48 N CB 0.078 38.572 38.487 0.013 0.000 0.983 48 N HN 0.443 nan 8.380 nan 0.000 0.429 49 L N 1.616 122.863 121.223 0.040 0.000 2.012 49 L HA -0.097 4.242 4.340 -0.002 0.000 0.210 49 L C 2.441 179.335 176.870 0.041 0.000 1.073 49 L CA 1.983 56.843 54.840 0.034 0.000 0.748 49 L CB -0.946 41.132 42.059 0.030 0.000 0.891 49 L HN 0.181 nan 8.230 nan 0.000 0.431 50 A N -1.301 121.558 122.820 0.065 0.000 1.933 50 A HA -0.151 4.168 4.320 -0.002 0.000 0.218 50 A C 2.246 179.849 177.584 0.032 0.000 1.175 50 A CA 2.006 54.071 52.037 0.047 0.000 0.628 50 A CB -1.089 17.947 19.000 0.060 0.000 0.814 50 A HN 0.330 nan 8.150 nan 0.000 0.444 51 V N -0.118 119.824 119.914 0.046 0.000 2.261 51 V HA -0.273 3.846 4.120 -0.002 0.000 0.246 51 V C 2.605 178.712 176.094 0.022 0.000 1.047 51 V CA 2.262 64.582 62.300 0.033 0.000 1.015 51 V CB -0.837 31.011 31.823 0.042 0.000 0.642 51 V HN 0.524 nan 8.190 nan 0.000 0.446 52 R N -0.390 120.124 120.500 0.023 0.000 2.105 52 R HA -0.131 4.208 4.340 -0.002 0.000 0.239 52 R C 2.549 178.856 176.300 0.012 0.000 1.135 52 R CA 1.499 57.609 56.100 0.016 0.000 0.967 52 R CB -0.281 30.028 30.300 0.015 0.000 0.861 52 R HN 0.491 nan 8.270 nan 0.000 0.442 53 R N -0.619 119.887 120.500 0.010 0.000 2.093 53 R HA 0.014 4.353 4.340 -0.002 0.000 0.224 53 R C 2.005 178.304 176.300 -0.002 0.000 1.101 53 R CA 1.332 57.434 56.100 0.003 0.000 0.979 53 R CB 0.036 30.336 30.300 -0.001 0.000 0.877 53 R HN 0.172 nan 8.270 nan 0.000 0.441 54 A N 0.253 123.071 122.820 -0.002 0.000 1.984 54 A HA 0.279 4.598 4.320 -0.002 0.000 0.203 54 A C 2.130 179.713 177.584 -0.002 0.000 1.292 54 A CA 0.561 52.592 52.037 -0.009 0.000 0.782 54 A CB -0.197 18.792 19.000 -0.019 0.000 0.924 54 A HN 0.264 nan 8.150 nan 0.000 0.475 55 A N 0.853 123.675 122.820 0.004 0.000 1.940 55 A HA -0.015 4.303 4.320 -0.002 0.000 0.219 55 A C -0.023 177.568 177.584 0.012 0.000 1.176 55 A CA 1.925 53.966 52.037 0.008 0.000 0.631 55 A CB -1.642 17.366 19.000 0.013 0.000 0.814 55 A HN 0.417 nan 8.150 nan 0.000 0.446 56 P HA -0.100 nan 4.420 nan 0.000 0.219 56 P C 1.292 178.605 177.300 0.021 0.000 1.146 56 P CA 1.700 64.812 63.100 0.020 0.000 0.808 56 P CB -0.022 31.690 31.700 0.019 0.000 0.779 57 A N -1.351 121.477 122.820 0.013 0.000 2.218 57 A HA 0.114 4.433 4.320 -0.002 0.000 0.209 57 A C 0.775 178.364 177.584 0.009 0.000 1.168 57 A CA 0.306 52.350 52.037 0.012 0.000 0.804 57 A CB -0.414 18.588 19.000 0.005 0.000 0.834 57 A HN 0.014 nan 8.150 nan 0.000 0.482 58 V N 1.755 121.673 119.914 0.007 0.000 2.383 58 V HA 0.403 4.522 4.120 -0.002 0.000 0.275 58 V C 0.207 176.301 176.094 0.001 0.000 1.036 58 V CA -0.474 61.825 62.300 -0.001 0.000 0.889 58 V CB 0.917 32.735 31.823 -0.007 0.000 0.985 58 V HN 0.331 nan 8.190 nan 0.000 0.459 59 V N 2.515 122.425 119.914 -0.007 0.000 2.850 59 V HA 0.694 4.813 4.120 -0.002 0.000 0.315 59 V C -0.226 175.833 176.094 -0.059 0.000 1.064 59 V CA -1.061 61.235 62.300 -0.006 0.000 0.979 59 V CB 2.047 33.880 31.823 0.018 0.000 1.039 59 V HN 0.725 nan 8.190 nan 0.000 0.452 60 N N 1.639 120.289 118.700 -0.082 0.000 2.434 60 N HA 0.524 5.263 4.740 -0.002 0.000 0.272 60 N C -0.685 174.599 175.510 -0.378 0.000 1.040 60 N CA -0.226 52.670 53.050 -0.256 0.000 0.956 60 N CB 1.564 39.910 38.487 -0.235 0.000 1.108 60 N HN 0.653 nan 8.380 nan 0.000 0.481 61 V N 3.467 123.111 119.914 -0.450 0.000 2.398 61 V HA 0.389 4.508 4.120 -0.002 0.000 0.286 61 V C -0.738 175.087 176.094 -0.448 0.000 1.026 61 V CA -0.603 61.508 62.300 -0.314 0.000 0.868 61 V CB 0.084 31.819 31.823 -0.147 0.000 0.982 61 V HN 0.498 nan 8.190 nan 0.000 0.443 62 Y N 2.870 123.183 120.300 0.022 0.000 2.446 62 Y HA 0.528 5.077 4.550 -0.002 0.000 0.345 62 Y C 0.458 176.374 175.900 0.026 0.000 0.984 62 Y CA -0.847 57.267 58.100 0.023 0.000 1.058 62 Y CB 1.726 40.201 38.460 0.024 0.000 1.220 62 Y HN 0.564 nan 8.280 nan 0.000 0.455 78 T N 1.079 115.703 114.554 0.116 0.000 2.909 78 T HA 0.639 4.988 4.350 -0.002 0.000 0.299 78 T C -1.114 173.654 174.700 0.114 0.000 1.073 78 T CA -0.891 61.284 62.100 0.125 0.000 0.999 78 T CB 1.635 70.561 68.868 0.097 0.000 1.098 78 T HN 0.561 nan 8.240 nan 0.000 0.477 79 L N -0.664 120.598 121.223 0.066 0.000 2.388 79 L HA 1.078 5.417 4.340 -0.002 0.000 0.264 79 L C -0.027 176.731 176.870 -0.186 0.000 0.998 79 L CA -0.456 54.363 54.840 -0.035 0.000 0.817 79 L CB 1.743 43.841 42.059 0.065 0.000 1.338 79 L HN 0.882 nan 8.230 nan 0.000 0.414 80 G N 0.310 108.971 108.800 -0.231 0.000 2.846 80 G HA2 0.777 4.736 3.960 -0.002 0.000 0.299 80 G HA3 0.777 4.736 3.960 -0.002 0.000 0.299 80 G C -1.456 173.313 174.900 -0.219 0.000 1.242 80 G CA -0.447 44.520 45.100 -0.221 0.000 0.800 80 G HN 0.737 nan 8.290 nan 0.000 0.538 81 S N -2.067 113.541 115.700 -0.153 0.000 2.709 81 S HA 0.929 5.398 4.470 -0.002 0.000 0.302 81 S C -0.187 174.364 174.600 -0.083 0.000 1.127 81 S CA -0.055 58.072 58.200 -0.123 0.000 0.905 81 S CB 1.862 65.007 63.200 -0.091 0.000 1.151 81 S HN 1.518 nan 8.310 nan 0.000 0.510 82 G N -0.357 108.408 108.800 -0.058 0.000 2.677 82 G HA2 0.592 4.550 3.960 -0.002 0.000 0.291 82 G HA3 0.592 4.550 3.960 -0.002 0.000 0.291 82 G C -2.089 172.801 174.900 -0.015 0.000 1.435 82 G CA -0.494 44.588 45.100 -0.031 0.000 0.826 82 G HN 0.631 nan 8.290 nan 0.000 0.491 83 V N 1.136 121.049 119.914 -0.002 0.000 2.483 83 V HA 0.388 4.507 4.120 -0.002 0.000 0.297 83 V C 0.041 176.143 176.094 0.014 0.000 1.027 83 V CA -0.593 61.710 62.300 0.005 0.000 0.855 83 V CB 1.489 33.317 31.823 0.009 0.000 0.995 83 V HN 0.667 nan 8.190 nan 0.000 0.424 84 I N 5.822 126.398 120.570 0.011 0.000 2.505 84 I HA 0.107 4.276 4.170 -0.002 0.000 0.287 84 I C 1.137 177.268 176.117 0.022 0.000 1.104 84 I CA 0.112 61.419 61.300 0.012 0.000 1.387 84 I CB 0.860 38.859 38.000 -0.001 0.000 1.404 84 I HN 0.603 nan 8.210 nan 0.000 0.528 85 M N 3.925 123.551 119.600 0.043 0.000 2.545 85 M HA 0.131 4.610 4.480 -0.002 0.000 0.264 85 M C 0.070 176.400 176.300 0.050 0.000 1.155 85 M CA 0.775 56.103 55.300 0.048 0.000 1.162 85 M CB -0.900 31.735 32.600 0.059 0.000 1.330 85 M HN 0.681 nan 8.290 nan 0.000 0.479 86 D N -2.382 118.057 120.400 0.066 0.000 2.615 86 D HA 0.186 4.825 4.640 -0.002 0.000 0.267 86 D C 0.207 176.529 176.300 0.036 0.000 1.236 86 D CA -0.521 53.515 54.000 0.060 0.000 0.839 86 D CB 0.785 41.639 40.800 0.091 0.000 1.380 86 D HN -0.263 nan 8.370 nan 0.000 0.433 87 Q N -0.202 119.612 119.800 0.023 0.000 2.291 87 Q HA -0.018 4.321 4.340 -0.002 0.000 0.206 87 Q C 1.511 177.495 176.000 -0.028 0.000 0.976 87 Q CA 1.671 57.472 55.803 -0.003 0.000 0.875 87 Q CB -0.032 28.707 28.738 0.003 0.000 0.927 87 Q HN 0.510 nan 8.270 nan 0.000 0.450 88 R N -1.608 118.893 120.500 0.002 0.000 2.285 88 R HA 0.052 4.391 4.340 -0.002 0.000 0.213 88 R C 1.064 177.227 176.300 -0.227 0.000 1.068 88 R CA 0.746 56.813 56.100 -0.054 0.000 1.004 88 R CB 0.030 30.381 30.300 0.085 0.000 0.873 88 R HN 0.374 nan 8.270 nan 0.000 0.467 89 G N -0.552 108.132 108.800 -0.193 0.000 2.148 89 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.203 89 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.203 89 G C -0.304 174.422 174.900 -0.290 0.000 0.993 89 G CA -0.591 44.340 45.100 -0.283 0.000 0.661 89 G HN 0.284 nan 8.290 nan 0.000 0.518 90 Y N -0.021 120.240 120.300 -0.065 0.000 2.377 90 Y HA 0.594 5.143 4.550 -0.002 0.000 0.330 90 Y C 1.141 177.016 175.900 -0.041 0.000 1.108 90 Y CA -0.121 57.950 58.100 -0.048 0.000 1.308 90 Y CB 0.716 39.156 38.460 -0.034 0.000 1.216 90 Y HN 0.135 nan 8.280 nan 0.000 0.518 91 I N 4.997 125.642 120.570 0.125 0.000 2.466 91 I HA 0.312 4.481 4.170 -0.002 0.000 0.289 91 I C -0.729 175.423 176.117 0.058 0.000 1.026 91 I CA -0.591 60.744 61.300 0.058 0.000 1.078 91 I CB 1.748 39.755 38.000 0.013 0.000 1.249 91 I HN 0.449 nan 8.210 nan 0.000 0.429 92 I N 5.048 125.641 120.570 0.039 0.000 2.365 92 I HA 0.345 4.514 4.170 -0.002 0.000 0.291 92 I C 0.419 176.541 176.117 0.009 0.000 1.004 92 I CA 0.369 61.683 61.300 0.023 0.000 1.311 92 I CB 1.676 39.689 38.000 0.022 0.000 1.401 92 I HN 0.598 nan 8.210 nan 0.000 0.491 93 T N 4.982 119.536 114.554 -0.001 0.000 2.618 93 T HA 0.246 4.595 4.350 -0.002 0.000 0.286 93 T C -0.991 173.695 174.700 -0.022 0.000 1.027 93 T CA -0.725 61.366 62.100 -0.014 0.000 1.063 93 T CB 1.549 70.405 68.868 -0.021 0.000 1.440 93 T HN 0.592 nan 8.240 nan 0.000 0.505 94 N N 1.327 120.009 118.700 -0.031 0.000 2.438 94 N HA 0.221 4.960 4.740 -0.002 0.000 0.282 94 N C 0.881 176.349 175.510 -0.069 0.000 1.037 94 N CA -0.210 52.812 53.050 -0.047 0.000 0.942 94 N CB 1.597 40.069 38.487 -0.025 0.000 1.136 94 N HN 0.627 nan 8.380 nan 0.000 0.481 95 K N 2.662 122.976 120.400 -0.143 0.000 2.063 95 K HA -0.187 4.132 4.320 -0.002 0.000 0.208 95 K C 1.083 177.626 176.600 -0.094 0.000 1.048 95 K CA 1.638 57.831 56.287 -0.156 0.000 0.928 95 K CB -0.059 32.294 32.500 -0.246 0.000 0.713 95 K HN 0.666 nan 8.250 nan 0.000 0.442 96 H N -0.843 118.236 119.070 0.016 0.000 2.495 96 H HA -0.050 4.504 4.556 -0.002 0.000 0.287 96 H C 2.006 177.343 175.328 0.015 0.000 1.033 96 H CA 0.709 56.769 56.048 0.020 0.000 1.307 96 H CB 0.290 30.068 29.762 0.027 0.000 1.401 96 H HN -0.032 nan 8.280 nan 0.000 0.555 97 V N 1.248 121.216 119.914 0.090 0.000 2.343 97 V HA -0.211 3.908 4.120 -0.002 0.000 0.247 97 V C 1.818 177.936 176.094 0.041 0.000 1.051 97 V CA 2.014 64.336 62.300 0.037 0.000 1.036 97 V CB -0.245 31.566 31.823 -0.019 0.000 0.654 97 V HN 0.482 nan 8.190 nan 0.000 0.451 98 I N -2.660 117.930 120.570 0.034 0.000 3.928 98 I HA 0.314 4.483 4.170 -0.002 0.000 0.335 98 I C 0.434 176.577 176.117 0.045 0.000 1.325 98 I CA -0.495 60.825 61.300 0.034 0.000 1.107 98 I CB -0.683 37.329 38.000 0.020 0.000 1.014 98 I HN 0.010 nan 8.210 nan 0.000 0.400 99 N N 2.770 121.509 118.700 0.063 0.000 2.492 99 N HA -0.002 4.737 4.740 -0.002 0.000 0.262 99 N C 0.287 175.832 175.510 0.059 0.000 1.202 99 N CA 0.532 53.623 53.050 0.069 0.000 0.926 99 N CB 0.123 38.676 38.487 0.109 0.000 1.078 99 N HN 0.246 nan 8.380 nan 0.000 0.454 100 D N -1.056 119.373 120.400 0.048 0.000 2.911 100 D HA -0.193 4.445 4.640 -0.002 0.000 0.227 100 D C -0.684 175.641 176.300 0.041 0.000 1.164 100 D CA 0.602 54.627 54.000 0.041 0.000 0.782 100 D CB -0.557 40.267 40.800 0.041 0.000 1.094 100 D HN 0.606 nan 8.370 nan 0.000 0.425 101 A N 0.423 123.269 122.820 0.043 0.000 2.328 101 A HA 0.296 4.615 4.320 -0.002 0.000 0.284 101 A C 1.047 178.654 177.584 0.038 0.000 1.160 101 A CA -0.289 51.774 52.037 0.045 0.000 0.818 101 A CB 0.763 19.792 19.000 0.049 0.000 1.087 101 A HN -0.045 nan 8.150 nan 0.000 0.504 102 D N 0.374 120.796 120.400 0.038 0.000 2.183 102 D HA 0.017 4.656 4.640 -0.002 0.000 0.205 102 D C 0.557 176.878 176.300 0.035 0.000 0.962 102 D CA 1.283 55.303 54.000 0.032 0.000 0.849 102 D CB 0.336 41.153 40.800 0.028 0.000 0.978 102 D HN 0.694 nan 8.370 nan 0.000 0.488 103 Q N 0.311 120.137 119.800 0.042 0.000 2.305 103 Q HA 0.460 4.799 4.340 -0.002 0.000 0.271 103 Q C -1.501 174.536 176.000 0.063 0.000 1.046 103 Q CA -0.459 55.373 55.803 0.047 0.000 0.798 103 Q CB 1.939 30.703 28.738 0.043 0.000 1.286 103 Q HN -0.029 nan 8.270 nan 0.000 0.435 104 I N 4.491 125.100 120.570 0.065 0.000 2.339 104 I HA 0.369 4.538 4.170 -0.002 0.000 0.290 104 I C -0.437 175.739 176.117 0.098 0.000 0.994 104 I CA -0.664 60.682 61.300 0.077 0.000 1.191 104 I CB 1.169 39.203 38.000 0.057 0.000 1.343 104 I HN 0.442 nan 8.210 nan 0.000 0.458 105 I N 7.097 127.751 120.570 0.141 0.000 2.441 105 I HA 0.409 4.578 4.170 -0.002 0.000 0.295 105 I C -0.165 176.069 176.117 0.194 0.000 0.994 105 I CA -0.766 60.640 61.300 0.178 0.000 1.144 105 I CB 1.934 40.055 38.000 0.201 0.000 1.314 105 I HN 0.149 nan 8.210 nan 0.000 0.445 106 V N 5.401 125.426 119.914 0.186 0.000 2.409 106 V HA 0.674 4.792 4.120 -0.002 0.000 0.291 106 V C 0.155 176.370 176.094 0.201 0.000 1.020 106 V CA -0.609 61.789 62.300 0.162 0.000 0.848 106 V CB 1.700 33.612 31.823 0.148 0.000 0.990 106 V HN 0.869 nan 8.190 nan 0.000 0.430 107 A N 6.035 128.957 122.820 0.169 0.000 2.287 107 A HA 0.861 5.180 4.320 -0.002 0.000 0.317 107 A C -0.922 176.731 177.584 0.116 0.000 1.220 107 A CA -0.448 51.683 52.037 0.158 0.000 0.835 107 A CB 0.794 19.934 19.000 0.232 0.000 1.180 107 A HN 0.676 nan 8.150 nan 0.000 0.500 108 L N 1.293 122.585 121.223 0.114 0.000 2.421 108 L HA 0.309 4.647 4.340 -0.002 0.000 0.263 108 L C 1.470 178.379 176.870 0.066 0.000 1.122 108 L CA -0.024 54.875 54.840 0.098 0.000 0.804 108 L CB 0.738 42.878 42.059 0.136 0.000 1.150 108 L HN 0.715 nan 8.230 nan 0.000 0.457 109 Q N 0.670 120.502 119.800 0.053 0.000 2.369 109 Q HA -0.125 4.214 4.340 -0.002 0.000 0.206 109 Q C 0.998 177.019 176.000 0.035 0.000 0.963 109 Q CA 0.865 56.693 55.803 0.041 0.000 0.894 109 Q CB -0.339 28.419 28.738 0.033 0.000 0.965 109 Q HN 0.801 nan 8.270 nan 0.000 0.475 110 D N -1.286 119.137 120.400 0.038 0.000 2.349 110 D HA 0.063 4.702 4.640 -0.002 0.000 0.224 110 D C 1.135 177.445 176.300 0.017 0.000 1.029 110 D CA 0.864 54.882 54.000 0.029 0.000 0.879 110 D CB -0.032 40.790 40.800 0.037 0.000 0.906 110 D HN 0.229 nan 8.370 nan 0.000 0.528 111 G N -0.174 108.635 108.800 0.015 0.000 2.195 111 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.224 111 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.224 111 G C 0.286 175.160 174.900 -0.044 0.000 0.990 111 G CA -0.249 44.847 45.100 -0.006 0.000 0.639 111 G HN 0.412 nan 8.290 nan 0.000 0.514 112 R N 0.066 120.533 120.500 -0.055 0.000 2.491 112 R HA 0.501 4.840 4.340 -0.002 0.000 0.283 112 R C -0.334 175.823 176.300 -0.238 0.000 1.072 112 R CA 0.037 56.021 56.100 -0.193 0.000 1.048 112 R CB 1.362 31.559 30.300 -0.172 0.000 0.983 112 R HN 0.100 nan 8.270 nan 0.000 0.450 113 V N 4.895 124.558 119.914 -0.418 0.000 2.531 113 V HA 0.465 4.584 4.120 -0.002 0.000 0.301 113 V C -0.800 175.013 176.094 -0.468 0.000 1.034 113 V CA -0.633 61.507 62.300 -0.266 0.000 0.865 113 V CB 1.389 33.139 31.823 -0.121 0.000 0.995 113 V HN 0.550 nan 8.190 nan 0.000 0.424 114 F N 1.447 121.415 119.950 0.029 0.000 2.577 114 F HA 0.507 5.033 4.527 -0.002 0.000 0.318 114 F C 0.299 176.114 175.800 0.024 0.000 1.065 114 F CA -0.742 57.268 58.000 0.017 0.000 0.929 114 F CB 1.891 40.893 39.000 0.004 0.000 1.237 114 F HN 0.458 nan 8.300 nan 0.000 0.468 115 E N 1.653 121.982 120.200 0.216 0.000 2.289 115 E HA 0.600 4.948 4.350 -0.002 0.000 0.278 115 E C -1.032 175.638 176.600 0.117 0.000 1.032 115 E CA -0.501 55.980 56.400 0.135 0.000 0.854 115 E CB 1.055 30.808 29.700 0.088 0.000 1.046 115 E HN 0.702 nan 8.360 nan 0.000 0.409 116 A N 4.915 127.785 122.820 0.084 0.000 2.312 116 A HA 0.535 4.854 4.320 -0.002 0.000 0.328 116 A C -0.726 176.873 177.584 0.025 0.000 1.158 116 A CA -0.711 51.349 52.037 0.039 0.000 0.821 116 A CB 0.595 19.617 19.000 0.037 0.000 1.170 116 A HN 0.673 nan 8.150 nan 0.000 0.490 117 L N 2.294 123.518 121.223 0.001 0.000 2.309 117 L HA 0.387 4.726 4.340 -0.002 0.000 0.282 117 L C -0.024 176.855 176.870 0.016 0.000 1.036 117 L CA -0.741 54.103 54.840 0.007 0.000 0.806 117 L CB 1.223 43.278 42.059 -0.006 0.000 1.220 117 L HN 0.566 nan 8.230 nan 0.000 0.429 118 L N 3.909 125.146 121.223 0.024 0.000 2.385 118 L HA 0.107 4.446 4.340 -0.002 0.000 0.281 118 L C 0.823 177.715 176.870 0.037 0.000 1.106 118 L CA 0.342 55.199 54.840 0.029 0.000 0.856 118 L CB 1.493 43.566 42.059 0.025 0.000 1.186 118 L HN 0.574 nan 8.230 nan 0.000 0.453 119 V N 5.421 125.369 119.914 0.057 0.000 2.407 119 V HA 0.216 4.335 4.120 -0.002 0.000 0.245 119 V C 1.138 177.257 176.094 0.042 0.000 1.041 119 V CA 1.204 63.550 62.300 0.076 0.000 1.040 119 V CB -0.191 31.724 31.823 0.152 0.000 0.671 119 V HN 0.978 nan 8.190 nan 0.000 0.455 120 G N -0.836 107.981 108.800 0.028 0.000 2.338 120 G HA2 0.497 4.456 3.960 -0.002 0.000 0.295 120 G HA3 0.497 4.456 3.960 -0.002 0.000 0.295 120 G C -1.119 173.780 174.900 -0.002 0.000 1.461 120 G CA 0.181 45.286 45.100 0.008 0.000 0.817 120 G HN 0.526 nan 8.290 nan 0.000 0.556 121 S N -0.874 114.819 115.700 -0.012 0.000 2.588 121 S HA 0.780 5.249 4.470 -0.002 0.000 0.275 121 S C -1.946 172.633 174.600 -0.034 0.000 1.130 121 S CA -0.657 57.528 58.200 -0.026 0.000 0.855 121 S CB 2.714 65.897 63.200 -0.027 0.000 1.116 121 S HN 0.878 nan 8.310 nan 0.000 0.472 122 D N 0.404 120.775 120.400 -0.049 0.000 2.505 122 D HA 0.464 5.103 4.640 -0.002 0.000 0.250 122 D C 1.108 177.370 176.300 -0.064 0.000 1.164 122 D CA -0.232 53.737 54.000 -0.051 0.000 0.870 122 D CB 1.937 42.704 40.800 -0.055 0.000 1.160 122 D HN 0.494 nan 8.370 nan 0.000 0.549 123 S N 3.283 118.953 115.700 -0.049 0.000 2.402 123 S HA -0.149 4.319 4.470 -0.002 0.000 0.229 123 S C 1.989 176.564 174.600 -0.043 0.000 1.021 123 S CA 0.283 58.457 58.200 -0.043 0.000 0.974 123 S CB -0.331 62.863 63.200 -0.009 0.000 0.800 123 S HN 0.558 nan 8.310 nan 0.000 0.484 124 L N 2.085 123.279 121.223 -0.048 0.000 2.083 124 L HA -0.077 4.262 4.340 -0.002 0.000 0.209 124 L C 2.569 179.390 176.870 -0.083 0.000 1.083 124 L CA 1.839 56.643 54.840 -0.059 0.000 0.752 124 L CB -0.416 41.606 42.059 -0.062 0.000 0.899 124 L HN 0.703 nan 8.230 nan 0.000 0.433 125 T N -6.278 108.224 114.554 -0.087 0.000 3.010 125 T HA 0.106 4.455 4.350 -0.002 0.000 0.257 125 T C 0.825 175.479 174.700 -0.077 0.000 1.020 125 T CA 0.322 62.361 62.100 -0.101 0.000 0.938 125 T CB 0.268 69.076 68.868 -0.100 0.000 1.049 125 T HN 0.304 nan 8.240 nan 0.000 0.522 126 D N 0.246 120.588 120.400 -0.096 0.000 3.041 126 D HA -0.136 4.503 4.640 -0.002 0.000 0.220 126 D C -0.497 175.726 176.300 -0.128 0.000 1.157 126 D CA 0.428 54.331 54.000 -0.161 0.000 0.876 126 D CB -1.861 38.867 40.800 -0.119 0.000 1.107 126 D HN 0.579 nan 8.370 nan 0.000 0.422 127 L N -0.328 120.843 121.223 -0.086 0.000 2.334 127 L HA 0.800 5.139 4.340 -0.002 0.000 0.275 127 L C 0.671 177.507 176.870 -0.057 0.000 1.036 127 L CA -0.345 54.460 54.840 -0.059 0.000 0.807 127 L CB 1.741 43.777 42.059 -0.039 0.000 1.231 127 L HN 0.132 nan 8.230 nan 0.000 0.438 128 A N 2.289 125.085 122.820 -0.039 0.000 2.498 128 A HA 0.820 5.138 4.320 -0.002 0.000 0.298 128 A C -1.221 176.362 177.584 -0.002 0.000 1.075 128 A CA -0.498 51.525 52.037 -0.023 0.000 0.714 128 A CB 1.978 20.963 19.000 -0.023 0.000 1.299 128 A HN 0.348 nan 8.150 nan 0.000 0.407 129 V N 2.292 122.215 119.914 0.015 0.000 2.495 129 V HA 0.534 4.653 4.120 -0.002 0.000 0.298 129 V C -0.286 175.851 176.094 0.072 0.000 1.031 129 V CA -0.291 62.039 62.300 0.050 0.000 0.871 129 V CB 1.210 33.062 31.823 0.048 0.000 0.988 129 V HN 0.772 nan 8.190 nan 0.000 0.432 130 L N 3.347 124.618 121.223 0.080 0.000 2.303 130 L HA 0.775 5.113 4.340 -0.002 0.000 0.266 130 L C -0.552 176.339 176.870 0.034 0.000 1.011 130 L CA -1.017 53.853 54.840 0.050 0.000 0.818 130 L CB 2.075 44.145 42.059 0.020 0.000 1.326 130 L HN 0.498 nan 8.230 nan 0.000 0.435 131 K N 1.993 122.362 120.400 -0.052 0.000 2.471 131 K HA 0.654 4.973 4.320 -0.002 0.000 0.252 131 K C -1.253 175.231 176.600 -0.193 0.000 0.938 131 K CA -0.347 55.812 56.287 -0.213 0.000 0.796 131 K CB 1.443 33.790 32.500 -0.256 0.000 1.161 131 K HN 0.544 nan 8.250 nan 0.000 0.425 132 I N -0.120 120.282 120.570 -0.279 0.000 2.797 132 I HA 0.591 4.760 4.170 -0.002 0.000 0.307 132 I C -0.315 175.573 176.117 -0.383 0.000 1.033 132 I CA -1.027 60.080 61.300 -0.323 0.000 1.071 132 I CB 1.917 39.624 38.000 -0.488 0.000 1.255 132 I HN 0.411 nan 8.210 nan 0.000 0.445 133 N N 3.694 122.198 118.700 -0.328 0.000 2.421 133 N HA 0.218 4.957 4.740 -0.002 0.000 0.260 133 N C -0.199 175.125 175.510 -0.311 0.000 1.173 133 N CA -0.002 52.914 53.050 -0.223 0.000 0.960 133 N CB 0.837 39.297 38.487 -0.045 0.000 1.273 133 N HN 0.807 nan 8.380 nan 0.000 0.497 134 A N 3.401 126.054 122.820 -0.278 0.000 2.785 134 A HA 0.188 4.507 4.320 -0.002 0.000 0.294 134 A C 0.131 177.662 177.584 -0.088 0.000 1.597 134 A CA 0.018 51.922 52.037 -0.221 0.000 1.283 134 A CB -0.432 18.460 19.000 -0.181 0.000 1.088 134 A HN 0.450 nan 8.150 nan 0.000 0.568 135 T N 0.638 115.183 114.554 -0.016 0.000 2.792 135 T HA 0.601 4.949 4.350 -0.002 0.000 0.280 135 T C 1.176 175.923 174.700 0.078 0.000 0.990 135 T CA 0.540 62.665 62.100 0.042 0.000 0.960 135 T CB 1.480 70.390 68.868 0.069 0.000 0.939 135 T HN 1.633 nan 8.240 nan 0.000 0.439 136 G N 2.118 110.947 108.800 0.048 0.000 2.232 136 G HA2 0.216 4.175 3.960 -0.002 0.000 0.226 136 G HA3 0.216 4.175 3.960 -0.002 0.000 0.226 136 G C 0.526 175.451 174.900 0.041 0.000 0.996 136 G CA -0.051 45.080 45.100 0.052 0.000 0.626 136 G HN 1.832 nan 8.290 nan 0.000 0.509 137 G N -0.963 107.854 108.800 0.029 0.000 2.784 137 G HA2 0.318 4.277 3.960 -0.002 0.000 0.686 137 G HA3 0.318 4.277 3.960 -0.002 0.000 0.686 137 G C -0.707 174.206 174.900 0.023 0.000 1.156 137 G CA -0.195 44.916 45.100 0.017 0.000 0.757 137 G HN 1.203 nan 8.290 nan 0.000 0.642 138 L N 3.048 124.273 121.223 0.003 0.000 2.362 138 L HA 0.629 4.968 4.340 -0.002 0.000 0.271 138 L C -1.784 175.092 176.870 0.009 0.000 1.002 138 L CA -2.178 52.663 54.840 0.002 0.000 0.818 138 L CB 2.676 44.709 42.059 -0.043 0.000 1.298 138 L HN 0.489 nan 8.230 nan 0.000 0.420 139 P HA 0.169 nan 4.420 nan 0.000 0.276 139 P C -0.810 176.495 177.300 0.009 0.000 1.230 139 P CA -0.187 62.923 63.100 0.016 0.000 0.776 139 P CB 1.034 32.749 31.700 0.023 0.000 0.888 140 T N 0.123 114.680 114.554 0.006 0.000 2.908 140 T HA 0.503 4.851 4.350 -0.002 0.000 0.290 140 T C 0.022 174.722 174.700 -0.001 0.000 1.034 140 T CA -0.998 61.104 62.100 0.005 0.000 1.010 140 T CB 1.107 69.979 68.868 0.007 0.000 1.068 140 T HN 0.190 nan 8.240 nan 0.000 0.481 141 I N 2.906 123.474 120.570 -0.003 0.000 2.556 141 I HA 0.339 4.508 4.170 -0.002 0.000 0.284 141 I C -2.268 173.832 176.117 -0.028 0.000 1.114 141 I CA -2.079 59.212 61.300 -0.016 0.000 1.418 141 I CB 0.497 38.488 38.000 -0.016 0.000 1.394 141 I HN 0.508 nan 8.210 nan 0.000 0.552 142 P HA 0.231 nan 4.420 nan 0.000 0.267 142 P C -1.091 176.148 177.300 -0.102 0.000 1.209 142 P CA 0.393 63.458 63.100 -0.058 0.000 0.763 142 P CB 0.190 31.854 31.700 -0.059 0.000 0.816 143 I N 2.968 123.481 120.570 -0.094 0.000 2.478 143 I HA 0.286 4.455 4.170 -0.002 0.000 0.287 143 I C 0.001 176.050 176.117 -0.113 0.000 1.042 143 I CA -0.674 60.539 61.300 -0.145 0.000 1.067 143 I CB 1.906 39.882 38.000 -0.040 0.000 1.233 143 I HN 0.186 nan 8.210 nan 0.000 0.431 144 N N 4.957 123.539 118.700 -0.196 0.000 2.609 144 N HA 0.373 5.112 4.740 -0.002 0.000 0.234 144 N C 0.600 176.128 175.510 0.031 0.000 1.001 144 N CA -0.256 52.745 53.050 -0.082 0.000 0.926 144 N CB 1.793 40.225 38.487 -0.091 0.000 1.130 144 N HN 0.749 nan 8.380 nan 0.000 0.510 145 A N 3.829 126.736 122.820 0.145 0.000 2.125 145 A HA -0.063 4.256 4.320 -0.002 0.000 0.219 145 A C 1.799 179.510 177.584 0.211 0.000 1.156 145 A CA 1.049 53.252 52.037 0.277 0.000 0.671 145 A CB -0.015 19.077 19.000 0.154 0.000 0.794 145 A HN 0.687 nan 8.150 nan 0.000 0.459 146 R N -1.317 119.262 120.500 0.132 0.000 2.312 146 R HA 0.104 4.442 4.340 -0.002 0.000 0.205 146 R C 0.465 176.822 176.300 0.094 0.000 0.904 146 R CA -0.220 55.935 56.100 0.091 0.000 1.052 146 R CB 0.072 30.404 30.300 0.054 0.000 1.014 146 R HN 0.285 nan 8.270 nan 0.000 0.503 147 R N 1.504 122.073 120.500 0.116 0.000 2.401 147 R HA 0.093 4.431 4.340 -0.002 0.000 0.299 147 R C -0.824 175.540 176.300 0.106 0.000 1.064 147 R CA 0.148 56.292 56.100 0.072 0.000 1.000 147 R CB 0.666 30.962 30.300 -0.007 0.000 0.973 147 R HN -0.204 nan 8.270 nan 0.000 0.438 148 V N 8.982 128.885 119.914 -0.018 0.000 2.333 148 V HA 0.327 4.446 4.120 -0.002 0.000 0.274 148 V C -1.988 173.879 176.094 -0.378 0.000 1.028 148 V CA -2.017 60.194 62.300 -0.149 0.000 0.851 148 V CB 1.368 33.084 31.823 -0.178 0.000 1.000 148 V HN 0.841 nan 8.190 nan 0.000 0.456 149 P HA 0.212 nan 4.420 nan 0.000 0.268 149 P C -0.753 176.367 177.300 -0.301 0.000 1.204 149 P CA 0.263 63.266 63.100 -0.160 0.000 0.768 149 P CB 0.223 31.929 31.700 0.010 0.000 0.842 150 H N 0.844 119.939 119.070 0.041 0.000 2.622 150 H HA 0.426 4.981 4.556 -0.002 0.000 0.363 150 H C 0.195 175.537 175.328 0.022 0.000 1.151 150 H CA -1.065 55.001 56.048 0.030 0.000 1.184 150 H CB 1.100 30.877 29.762 0.024 0.000 1.643 150 H HN 0.292 nan 8.280 nan 0.000 0.531 151 I N 2.172 122.840 120.570 0.163 0.000 2.668 151 I HA 0.025 4.194 4.170 -0.002 0.000 0.285 151 I C 1.221 177.381 176.117 0.071 0.000 1.168 151 I CA 1.343 62.696 61.300 0.088 0.000 1.424 151 I CB 0.329 38.371 38.000 0.069 0.000 1.377 151 I HN 1.096 nan 8.210 nan 0.000 0.560 152 G N 3.923 112.749 108.800 0.044 0.000 2.213 152 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.226 152 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.226 152 G C 0.005 174.921 174.900 0.027 0.000 0.992 152 G CA -0.522 44.596 45.100 0.029 0.000 0.632 152 G HN 0.576 nan 8.290 nan 0.000 0.511 153 D N 1.063 121.487 120.400 0.041 0.000 2.458 153 D HA 0.371 5.010 4.640 -0.002 0.000 0.243 153 D C 1.026 177.311 176.300 -0.026 0.000 1.146 153 D CA 0.074 54.088 54.000 0.024 0.000 0.877 153 D CB 1.503 42.324 40.800 0.035 0.000 1.176 153 D HN 0.197 nan 8.370 nan 0.000 0.461 154 V N 3.141 123.021 119.914 -0.057 0.000 2.585 154 V HA 0.151 4.270 4.120 -0.002 0.000 0.296 154 V C 0.605 176.590 176.094 -0.183 0.000 1.035 154 V CA -0.036 62.172 62.300 -0.154 0.000 1.084 154 V CB 0.824 32.496 31.823 -0.253 0.000 0.953 154 V HN 0.361 nan 8.190 nan 0.000 0.483 155 V N 3.977 123.779 119.914 -0.188 0.000 2.962 155 V HA 0.725 4.844 4.120 -0.002 0.000 0.313 155 V C -0.813 175.177 176.094 -0.173 0.000 1.099 155 V CA -1.014 61.193 62.300 -0.155 0.000 0.971 155 V CB 2.096 33.866 31.823 -0.088 0.000 1.028 155 V HN 0.586 nan 8.190 nan 0.000 0.430 156 L N 2.904 124.045 121.223 -0.136 0.000 2.341 156 L HA 0.887 5.226 4.340 -0.002 0.000 0.278 156 L C 0.328 177.161 176.870 -0.061 0.000 1.005 156 L CA -0.803 53.977 54.840 -0.100 0.000 0.818 156 L CB 1.915 43.924 42.059 -0.083 0.000 1.259 156 L HN 0.966 nan 8.230 nan 0.000 0.418 157 A N 4.898 127.690 122.820 -0.046 0.000 2.290 157 A HA 0.807 5.126 4.320 -0.002 0.000 0.310 157 A C -0.538 177.033 177.584 -0.022 0.000 1.202 157 A CA -0.331 51.687 52.037 -0.033 0.000 0.837 157 A CB 0.295 19.275 19.000 -0.032 0.000 1.139 157 A HN 0.661 nan 8.150 nan 0.000 0.509 158 I N 2.337 122.895 120.570 -0.020 0.000 2.418 158 I HA 0.680 4.849 4.170 -0.002 0.000 0.287 158 I C 0.606 176.711 176.117 -0.020 0.000 1.008 158 I CA -0.099 61.193 61.300 -0.014 0.000 1.104 158 I CB 2.119 40.112 38.000 -0.011 0.000 1.264 158 I HN 0.828 nan 8.210 nan 0.000 0.438 159 G N 3.808 112.596 108.800 -0.020 0.000 2.489 159 G HA2 0.204 4.163 3.960 -0.002 0.000 0.305 159 G HA3 0.204 4.163 3.960 -0.002 0.000 0.305 159 G C -1.773 173.108 174.900 -0.032 0.000 1.311 159 G CA -0.525 44.553 45.100 -0.037 0.000 0.813 159 G HN 0.425 nan 8.290 nan 0.000 0.480 160 N N 1.573 120.238 118.700 -0.057 0.000 2.918 160 N HA 0.438 5.177 4.740 -0.002 0.000 0.270 160 N C -2.598 172.888 175.510 -0.040 0.000 1.536 160 N CA -1.739 51.288 53.050 -0.038 0.000 0.877 160 N CB 1.429 39.876 38.487 -0.067 0.000 1.190 160 N HN 0.215 nan 8.380 nan 0.000 0.492 161 P HA 0.082 nan 4.420 nan 0.000 0.276 161 P C -0.445 176.929 177.300 0.123 0.000 1.235 161 P CA 0.246 63.329 63.100 -0.029 0.000 0.772 161 P CB 0.212 31.945 31.700 0.055 0.000 0.871 162 Y N 0.700 121.057 120.300 0.095 0.000 4.236 162 Y HA -0.318 4.231 4.550 -0.002 0.000 0.220 162 Y C 1.192 177.154 175.900 0.103 0.000 1.115 162 Y CA 1.044 59.217 58.100 0.123 0.000 1.811 162 Y CB -2.859 35.655 38.460 0.090 0.000 1.581 162 Y HN 0.476 nan 8.280 nan 0.000 0.643 163 N N -0.582 118.228 118.700 0.184 0.000 2.725 163 N HA -0.231 4.508 4.740 -0.002 0.000 0.249 163 N C 0.409 176.013 175.510 0.156 0.000 1.103 163 N CA 1.249 54.405 53.050 0.178 0.000 0.707 163 N CB -1.123 37.492 38.487 0.213 0.000 1.043 163 N HN 0.703 nan 8.380 nan 0.000 0.553 164 L N -1.177 120.134 121.223 0.146 0.000 2.395 164 L HA 0.238 4.577 4.340 -0.002 0.000 0.218 164 L C 1.507 178.429 176.870 0.088 0.000 1.130 164 L CA 0.723 55.631 54.840 0.113 0.000 0.826 164 L CB -0.421 41.706 42.059 0.113 0.000 0.941 164 L HN 0.531 nan 8.230 nan 0.000 0.451 165 G N -0.267 108.586 108.800 0.089 0.000 2.570 165 G HA2 -0.192 3.767 3.960 -0.002 0.000 0.686 165 G HA3 -0.192 3.767 3.960 -0.002 0.000 0.686 165 G C -0.720 174.211 174.900 0.052 0.000 1.257 165 G CA -0.827 44.316 45.100 0.071 0.000 0.846 165 G HN 0.041 nan 8.290 nan 0.000 0.627 166 Q N -0.207 119.616 119.800 0.039 0.000 2.283 166 Q HA 0.392 4.731 4.340 -0.002 0.000 0.301 166 Q C -0.145 175.872 176.000 0.028 0.000 1.063 166 Q CA 1.054 56.872 55.803 0.025 0.000 0.952 166 Q CB 0.161 28.912 28.738 0.021 0.000 1.166 166 Q HN 0.584 nan 8.270 nan 0.000 0.381 167 T N 5.108 119.676 114.554 0.023 0.000 2.861 167 T HA 0.485 4.834 4.350 -0.002 0.000 0.287 167 T C -0.748 173.964 174.700 0.019 0.000 1.003 167 T CA -0.650 61.467 62.100 0.028 0.000 0.977 167 T CB 0.758 69.650 68.868 0.040 0.000 0.996 167 T HN 0.406 nan 8.240 nan 0.000 0.448 168 I N 4.085 124.669 120.570 0.022 0.000 2.354 168 I HA 0.452 4.621 4.170 -0.002 0.000 0.292 168 I C 0.744 176.872 176.117 0.018 0.000 0.989 168 I CA -0.739 60.572 61.300 0.017 0.000 1.188 168 I CB 0.897 38.913 38.000 0.026 0.000 1.342 168 I HN 0.713 nan 8.210 nan 0.000 0.457 169 T N 2.986 117.542 114.554 0.004 0.000 2.908 169 T HA 0.547 4.896 4.350 -0.002 0.000 0.290 169 T C -0.527 174.159 174.700 -0.023 0.000 1.034 169 T CA -0.835 61.265 62.100 0.000 0.000 1.010 169 T CB 2.961 71.829 68.868 -0.000 0.000 1.068 169 T HN 0.556 nan 8.240 nan 0.000 0.481 170 Q N 0.792 120.577 119.800 -0.025 0.000 2.337 170 Q HA 0.663 5.002 4.340 -0.002 0.000 0.266 170 Q C -0.609 175.353 176.000 -0.063 0.000 1.023 170 Q CA -0.557 55.206 55.803 -0.067 0.000 0.829 170 Q CB 1.730 30.442 28.738 -0.043 0.000 1.306 170 Q HN 1.141 nan 8.270 nan 0.000 0.449 171 G N 2.717 111.461 108.800 -0.093 0.000 2.871 171 G HA2 0.636 4.595 3.960 -0.002 0.000 0.282 171 G HA3 0.636 4.595 3.960 -0.002 0.000 0.282 171 G C -1.028 173.820 174.900 -0.087 0.000 1.212 171 G CA -0.327 44.730 45.100 -0.073 0.000 0.812 171 G HN 0.718 nan 8.290 nan 0.000 0.547 172 I N -2.255 118.277 120.570 -0.064 0.000 3.174 172 I HA 0.657 4.826 4.170 -0.002 0.000 0.313 172 I C -0.787 175.305 176.117 -0.042 0.000 1.155 172 I CA -1.475 59.794 61.300 -0.052 0.000 0.977 172 I CB 2.306 40.289 38.000 -0.029 0.000 1.248 172 I HN 0.367 nan 8.210 nan 0.000 0.453 173 I N 2.473 123.029 120.570 -0.022 0.000 2.505 173 I HA 0.085 4.254 4.170 -0.002 0.000 0.287 173 I C 0.864 176.981 176.117 -0.000 0.000 1.104 173 I CA 0.351 61.648 61.300 -0.006 0.000 1.387 173 I CB 1.196 39.208 38.000 0.019 0.000 1.404 173 I HN 0.668 nan 8.210 nan 0.000 0.528 174 S N 4.711 120.402 115.700 -0.015 0.000 2.439 174 S HA 0.300 4.769 4.470 -0.002 0.000 0.224 174 S C 0.552 175.161 174.600 0.015 0.000 1.029 174 S CA 0.313 58.506 58.200 -0.012 0.000 0.946 174 S CB 0.314 63.486 63.200 -0.047 0.000 0.797 174 S HN 0.808 nan 8.310 nan 0.000 0.504 175 A N 0.579 123.417 122.820 0.031 0.000 2.608 175 A HA 0.568 4.887 4.320 -0.002 0.000 0.292 175 A C -0.118 177.513 177.584 0.078 0.000 1.066 175 A CA -0.453 51.620 52.037 0.060 0.000 0.676 175 A CB 0.609 19.655 19.000 0.076 0.000 1.277 175 A HN 0.144 nan 8.150 nan 0.000 0.413 176 T N -1.354 113.248 114.554 0.079 0.000 3.293 176 T HA 0.599 4.948 4.350 -0.002 0.000 0.276 176 T C 0.668 175.415 174.700 0.078 0.000 1.003 176 T CA 0.519 62.666 62.100 0.078 0.000 0.916 176 T CB -0.362 68.541 68.868 0.058 0.000 1.134 176 T HN 2.599 nan 8.240 nan 0.000 0.530 177 G N 1.137 109.998 108.800 0.101 0.000 2.381 177 G HA2 0.292 4.251 3.960 -0.002 0.000 0.672 177 G HA3 0.292 4.251 3.960 -0.002 0.000 0.672 177 G C -1.886 173.057 174.900 0.071 0.000 1.324 177 G CA -1.339 43.811 45.100 0.083 0.000 0.975 177 G HN 0.420 nan 8.290 nan 0.000 0.593 178 R N -0.167 120.362 120.500 0.049 0.000 2.621 178 R HA 0.509 4.848 4.340 -0.002 0.000 0.284 178 R C 0.851 177.161 176.300 0.016 0.000 0.998 178 R CA -0.932 55.191 56.100 0.038 0.000 0.895 178 R CB 1.585 31.911 30.300 0.044 0.000 1.195 178 R HN 0.380 nan 8.270 nan 0.000 0.450 179 I N 0.660 121.239 120.570 0.014 0.000 2.235 179 I HA -0.002 4.166 4.170 -0.002 0.000 0.241 179 I C 1.512 177.629 176.117 -0.000 0.000 1.085 179 I CA 1.301 62.603 61.300 0.005 0.000 1.378 179 I CB -0.862 37.142 38.000 0.007 0.000 1.076 179 I HN 0.631 nan 8.210 nan 0.000 0.415 180 G N 0.779 109.582 108.800 0.004 0.000 2.547 180 G HA2 0.511 4.470 3.960 -0.002 0.000 0.291 180 G HA3 0.511 4.470 3.960 -0.002 0.000 0.291 180 G C -0.256 174.641 174.900 -0.004 0.000 1.211 180 G CA -0.637 44.463 45.100 -0.000 0.000 0.950 180 G HN 0.126 nan 8.290 nan 0.000 0.504 181 L N 0.930 122.149 121.223 -0.008 0.000 2.490 181 L HA 0.218 4.557 4.340 -0.002 0.000 0.274 181 L C 0.398 177.262 176.870 -0.010 0.000 1.201 181 L CA -0.183 54.649 54.840 -0.013 0.000 0.869 181 L CB 0.077 42.128 42.059 -0.014 0.000 1.123 181 L HN 0.842 nan 8.230 nan 0.000 0.484 182 N N 1.422 120.111 118.700 -0.019 0.000 2.732 182 N HA 0.470 5.209 4.740 -0.002 0.000 0.259 182 N C -2.461 173.021 175.510 -0.047 0.000 1.402 182 N CA -1.477 51.561 53.050 -0.021 0.000 0.829 182 N CB 1.161 39.644 38.487 -0.008 0.000 1.495 182 N HN 0.052 nan 8.380 nan 0.000 0.511 183 P HA -0.135 nan 4.420 nan 0.000 0.221 183 P C 0.960 178.160 177.300 -0.167 0.000 1.145 183 P CA 1.424 64.463 63.100 -0.103 0.000 0.795 183 P CB -0.093 31.535 31.700 -0.119 0.000 0.775 184 T N -5.132 109.308 114.554 -0.190 0.000 3.023 184 T HA 0.137 4.486 4.350 -0.002 0.000 0.266 184 T C 1.757 176.391 174.700 -0.110 0.000 1.093 184 T CA 0.947 62.905 62.100 -0.235 0.000 1.129 184 T CB -1.022 67.657 68.868 -0.316 0.000 0.899 184 T HN 0.230 nan 8.240 nan 0.000 0.491 185 G N 1.569 110.321 108.800 -0.080 0.000 2.184 185 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.264 185 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.264 185 G C 0.164 175.020 174.900 -0.072 0.000 0.975 185 G CA 0.211 45.274 45.100 -0.062 0.000 0.642 185 G HN 0.759 nan 8.290 nan 0.000 0.536 186 R N -1.034 119.422 120.500 -0.073 0.000 2.854 186 R HA 0.609 4.948 4.340 -0.002 0.000 0.271 186 R C 0.197 176.451 176.300 -0.076 0.000 0.994 186 R CA -0.939 55.084 56.100 -0.128 0.000 0.945 186 R CB 0.989 31.107 30.300 -0.304 0.000 1.194 186 R HN 0.076 nan 8.270 nan 0.000 0.476 187 Q N 0.689 120.428 119.800 -0.101 0.000 2.280 187 Q HA 0.040 4.379 4.340 -0.002 0.000 0.228 187 Q C 0.372 176.348 176.000 -0.041 0.000 0.857 187 Q CA 0.519 56.292 55.803 -0.051 0.000 0.939 187 Q CB 0.404 29.110 28.738 -0.053 0.000 1.114 187 Q HN 0.606 nan 8.270 nan 0.000 0.514 188 N N -1.092 117.551 118.700 -0.095 0.000 2.170 188 N HA 0.059 4.798 4.740 -0.002 0.000 0.222 188 N C -0.387 175.119 175.510 -0.007 0.000 1.218 188 N CA -0.339 52.670 53.050 -0.068 0.000 0.889 188 N CB -0.185 38.234 38.487 -0.113 0.000 1.083 188 N HN -0.166 nan 8.380 nan 0.000 0.520 189 F N 1.627 121.584 119.950 0.012 0.000 2.572 189 F HA 0.179 4.705 4.527 -0.002 0.000 0.370 189 F C 1.089 176.952 175.800 0.105 0.000 1.103 189 F CA -0.589 57.452 58.000 0.070 0.000 1.286 189 F CB 0.477 39.539 39.000 0.104 0.000 1.105 189 F HN -0.036 nan 8.300 nan 0.000 0.583 190 L N 4.238 125.684 121.223 0.372 0.000 2.319 190 L HA 0.226 4.564 4.340 -0.002 0.000 0.280 190 L C 0.137 177.114 176.870 0.178 0.000 1.099 190 L CA -0.217 54.752 54.840 0.215 0.000 0.828 190 L CB 0.867 43.015 42.059 0.148 0.000 1.150 190 L HN 0.574 nan 8.230 nan 0.000 0.442 191 Q N 2.290 122.145 119.800 0.092 0.000 2.245 191 Q HA 0.457 4.796 4.340 -0.002 0.000 0.256 191 Q C -0.879 175.044 176.000 -0.128 0.000 0.942 191 Q CA -0.309 55.431 55.803 -0.104 0.000 0.896 191 Q CB 2.059 30.749 28.738 -0.081 0.000 1.272 191 Q HN 0.602 nan 8.270 nan 0.000 0.442 192 T N 0.860 115.280 114.554 -0.223 0.000 2.894 192 T HA 0.196 4.544 4.350 -0.002 0.000 0.309 192 T C -0.789 173.811 174.700 -0.166 0.000 1.208 192 T CA -0.606 61.405 62.100 -0.147 0.000 1.016 192 T CB 1.043 69.851 68.868 -0.100 0.000 1.192 192 T HN 0.772 nan 8.240 nan 0.000 0.491 193 D N 1.634 121.969 120.400 -0.108 0.000 2.363 193 D HA 0.261 4.900 4.640 -0.002 0.000 0.214 193 D C 0.741 177.001 176.300 -0.067 0.000 1.093 193 D CA -0.299 53.648 54.000 -0.088 0.000 0.837 193 D CB -0.153 40.610 40.800 -0.061 0.000 0.948 193 D HN 0.610 nan 8.370 nan 0.000 0.507 194 A N 0.641 123.418 122.820 -0.072 0.000 2.522 194 A HA 0.290 4.609 4.320 -0.002 0.000 0.256 194 A C 0.606 178.161 177.584 -0.048 0.000 1.086 194 A CA -0.262 51.740 52.037 -0.057 0.000 0.763 194 A CB -0.030 18.933 19.000 -0.062 0.000 1.024 194 A HN 0.159 nan 8.150 nan 0.000 0.502 195 S N 2.403 118.086 115.700 -0.027 0.000 2.546 195 S HA 0.193 4.662 4.470 -0.002 0.000 0.290 195 S C 0.106 174.701 174.600 -0.008 0.000 1.262 195 S CA 0.284 58.477 58.200 -0.012 0.000 1.083 195 S CB -0.255 62.950 63.200 0.009 0.000 0.859 195 S HN 0.468 nan 8.310 nan 0.000 0.495 196 I N 4.477 125.040 120.570 -0.011 0.000 2.465 196 I HA 0.446 4.615 4.170 -0.002 0.000 0.291 196 I C 0.187 176.308 176.117 0.006 0.000 1.014 196 I CA -0.521 60.770 61.300 -0.014 0.000 1.093 196 I CB 1.630 39.609 38.000 -0.034 0.000 1.267 196 I HN 0.546 nan 8.210 nan 0.000 0.431 197 N N 2.440 121.134 118.700 -0.010 0.000 2.509 197 N HA 0.224 4.963 4.740 -0.002 0.000 0.280 197 N C -0.759 174.665 175.510 -0.144 0.000 1.306 197 N CA -0.755 52.279 53.050 -0.027 0.000 0.782 197 N CB 1.497 40.016 38.487 0.054 0.000 1.493 197 N HN 0.541 nan 8.380 nan 0.000 0.498 198 H N -0.444 118.410 119.070 -0.359 0.000 3.157 198 H HA 0.207 4.762 4.556 -0.002 0.000 0.299 198 H C 1.227 176.319 175.328 -0.393 0.000 0.961 198 H CA 2.213 58.039 56.048 -0.370 0.000 1.428 198 H CB -0.239 29.270 29.762 -0.421 0.000 1.459 198 H HN 0.849 nan 8.280 nan 0.000 0.566 199 G N 3.149 111.551 108.800 -0.664 0.000 2.253 199 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.209 199 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.209 199 G C 0.384 175.139 174.900 -0.242 0.000 0.997 199 G CA 0.053 44.897 45.100 -0.425 0.000 0.640 199 G HN 0.729 nan 8.290 nan 0.000 0.496 203 G N 0.219 109.003 108.800 -0.028 0.000 2.563 203 G HA2 0.679 4.638 3.960 -0.002 0.000 0.283 203 G HA3 0.679 4.638 3.960 -0.002 0.000 0.283 203 G C 0.133 175.029 174.900 -0.008 0.000 1.309 203 G CA 0.348 45.433 45.100 -0.024 0.000 1.022 203 G HN 1.024 nan 8.290 nan 0.000 0.501 204 A N -1.035 121.778 122.820 -0.010 0.000 2.312 204 A HA 0.649 4.967 4.320 -0.002 0.000 0.326 204 A C -0.904 176.673 177.584 -0.012 0.000 1.172 204 A CA -0.449 51.584 52.037 -0.006 0.000 0.821 204 A CB 1.393 20.385 19.000 -0.013 0.000 1.166 204 A HN 0.728 nan 8.150 nan 0.000 0.493 205 L N 3.503 124.723 121.223 -0.006 0.000 2.305 205 L HA 0.663 5.002 4.340 -0.002 0.000 0.284 205 L C -0.281 176.568 176.870 -0.035 0.000 1.013 205 L CA -0.293 54.536 54.840 -0.018 0.000 0.819 205 L CB 1.612 43.670 42.059 -0.002 0.000 1.227 205 L HN 0.754 nan 8.230 nan 0.000 0.417 206 V N 2.161 122.042 119.914 -0.054 0.000 3.001 206 V HA 0.756 4.875 4.120 -0.002 0.000 0.314 206 V C -0.302 175.741 176.094 -0.084 0.000 1.099 206 V CA -0.804 61.451 62.300 -0.075 0.000 0.989 206 V CB 1.764 33.546 31.823 -0.067 0.000 1.040 206 V HN 0.888 nan 8.190 nan 0.000 0.434 207 N N 1.307 119.954 118.700 -0.089 0.000 2.431 207 N HA 0.232 4.970 4.740 -0.002 0.000 0.289 207 N C 1.165 176.632 175.510 -0.072 0.000 1.277 207 N CA 0.058 53.058 53.050 -0.084 0.000 0.972 207 N CB 0.218 38.667 38.487 -0.064 0.000 1.143 207 N HN 0.954 nan 8.380 nan 0.000 0.578 208 S N -1.394 114.274 115.700 -0.052 0.000 2.507 208 S HA -0.018 4.451 4.470 -0.002 0.000 0.235 208 S C 1.376 176.012 174.600 0.060 0.000 0.988 208 S CA 0.356 58.575 58.200 0.031 0.000 0.944 208 S CB -0.754 62.521 63.200 0.126 0.000 0.762 208 S HN 0.527 nan 8.310 nan 0.000 0.526 209 L N 0.395 121.626 121.223 0.014 0.000 2.567 209 L HA 0.376 4.715 4.340 -0.002 0.000 0.225 209 L C 1.908 178.771 176.870 -0.012 0.000 1.119 209 L CA 0.342 55.186 54.840 0.006 0.000 0.871 209 L CB -0.616 41.439 42.059 -0.008 0.000 1.036 209 L HN 0.547 nan 8.230 nan 0.000 0.459 210 G N 0.477 109.262 108.800 -0.024 0.000 2.176 210 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.253 210 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.253 210 G C 0.049 174.906 174.900 -0.070 0.000 0.979 210 G CA -0.210 44.869 45.100 -0.035 0.000 0.641 210 G HN 0.466 nan 8.290 nan 0.000 0.530 211 E N 0.002 120.142 120.200 -0.100 0.000 2.338 211 E HA 0.458 4.807 4.350 -0.002 0.000 0.272 211 E C 0.363 176.826 176.600 -0.228 0.000 1.029 211 E CA -0.816 55.481 56.400 -0.173 0.000 0.872 211 E CB 1.465 31.046 29.700 -0.199 0.000 1.015 211 E HN 0.240 nan 8.360 nan 0.000 0.417 212 L N 3.904 124.955 121.223 -0.287 0.000 2.477 212 L HA -0.052 4.287 4.340 -0.002 0.000 0.272 212 L C 0.476 177.101 176.870 -0.409 0.000 1.157 212 L CA 0.713 55.394 54.840 -0.264 0.000 0.889 212 L CB 0.351 42.300 42.059 -0.182 0.000 1.158 212 L HN 0.730 nan 8.230 nan 0.000 0.473 213 M N 3.480 122.995 119.600 -0.142 0.000 2.657 213 M HA 0.410 4.889 4.480 -0.002 0.000 0.262 213 M C 0.816 177.245 176.300 0.215 0.000 1.213 213 M CA 0.734 56.051 55.300 0.028 0.000 1.182 213 M CB -0.290 32.318 32.600 0.013 0.000 1.303 213 M HN 0.700 nan 8.290 nan 0.000 0.501 214 G N 0.142 109.021 108.800 0.131 0.000 2.550 214 G HA2 0.523 4.482 3.960 -0.002 0.000 0.293 214 G HA3 0.523 4.482 3.960 -0.002 0.000 0.293 214 G C -1.638 173.321 174.900 0.098 0.000 1.402 214 G CA -0.623 44.566 45.100 0.149 0.000 0.784 214 G HN -0.012 nan 8.290 nan 0.000 0.482 215 I N 1.933 122.565 120.570 0.102 0.000 2.355 215 I HA 0.290 4.459 4.170 -0.002 0.000 0.288 215 I C -0.476 175.690 176.117 0.081 0.000 0.999 215 I CA -1.333 60.010 61.300 0.073 0.000 1.163 215 I CB 1.006 39.044 38.000 0.063 0.000 1.316 215 I HN 0.297 nan 8.210 nan 0.000 0.454 216 N N 4.737 123.466 118.700 0.047 0.000 2.454 216 N HA 0.162 4.901 4.740 -0.002 0.000 0.260 216 N C 0.748 176.287 175.510 0.048 0.000 1.218 216 N CA 0.340 53.413 53.050 0.038 0.000 0.904 216 N CB 1.367 39.855 38.487 0.002 0.000 1.065 216 N HN 0.574 nan 8.380 nan 0.000 0.462 217 T N 0.952 115.548 114.554 0.071 0.000 3.250 217 T HA 0.285 4.633 4.350 -0.002 0.000 0.265 217 T C 0.481 175.233 174.700 0.087 0.000 0.973 217 T CA 0.153 62.312 62.100 0.099 0.000 1.040 217 T CB 0.567 69.556 68.868 0.202 0.000 1.167 217 T HN 0.223 nan 8.240 nan 0.000 0.471 218 L N 0.603 121.867 121.223 0.068 0.000 2.371 218 L HA 0.775 5.114 4.340 -0.002 0.000 0.262 218 L C -0.940 176.020 176.870 0.150 0.000 1.006 218 L CA -0.764 54.139 54.840 0.106 0.000 0.818 218 L CB 2.425 44.511 42.059 0.046 0.000 1.354 218 L HN 0.042 nan 8.230 nan 0.000 0.415 219 S N 0.451 116.252 115.700 0.169 0.000 2.536 219 S HA 0.567 5.036 4.470 -0.002 0.000 0.287 219 S C -1.104 173.675 174.600 0.299 0.000 1.101 219 S CA -0.451 57.845 58.200 0.159 0.000 0.950 219 S CB 1.158 64.409 63.200 0.085 0.000 1.056 219 S HN 0.328 nan 8.310 nan 0.000 0.481 220 F N 3.863 123.883 119.950 0.117 0.000 2.456 220 F HA 0.498 5.024 4.527 -0.002 0.000 0.358 220 F C 0.491 176.329 175.800 0.064 0.000 1.095 220 F CA -0.313 57.764 58.000 0.128 0.000 1.216 220 F CB 0.266 39.357 39.000 0.152 0.000 1.125 220 F HN 0.603 nan 8.300 nan 0.000 0.549 229 P HA 0.553 nan 4.420 nan 0.000 0.279 229 P C -0.974 176.286 177.300 -0.066 0.000 1.239 229 P CA -0.428 62.582 63.100 -0.149 0.000 0.789 229 P CB 0.768 32.304 31.700 -0.272 0.000 0.933 230 E N 0.527 120.707 120.200 -0.034 0.000 2.210 230 E HA 0.441 4.790 4.350 -0.002 0.000 0.266 230 E C 0.137 176.725 176.600 -0.020 0.000 0.883 230 E CA -0.604 55.783 56.400 -0.021 0.000 0.761 230 E CB 0.965 30.654 29.700 -0.018 0.000 1.156 230 E HN 0.730 nan 8.360 nan 0.000 0.412 231 G N 4.466 113.249 108.800 -0.028 0.000 2.221 231 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.265 231 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.265 231 G C -0.076 174.772 174.900 -0.087 0.000 1.041 231 G CA 0.446 45.516 45.100 -0.049 0.000 0.807 231 G HN 0.502 nan 8.290 nan 0.000 0.502 232 I N 0.910 121.423 120.570 -0.096 0.000 2.420 232 I HA 0.610 4.779 4.170 -0.002 0.000 0.282 232 I C 0.704 176.597 176.117 -0.373 0.000 1.019 232 I CA -0.268 60.907 61.300 -0.208 0.000 1.130 232 I CB 1.561 39.551 38.000 -0.018 0.000 1.262 232 I HN 0.224 nan 8.210 nan 0.000 0.454 233 G N 5.190 113.616 108.800 -0.623 0.000 2.619 233 G HA2 0.799 4.758 3.960 -0.002 0.000 0.296 233 G HA3 0.799 4.758 3.960 -0.002 0.000 0.296 233 G C -1.551 172.818 174.900 -0.885 0.000 1.334 233 G CA -0.382 44.375 45.100 -0.572 0.000 0.934 233 G HN 0.246 nan 8.290 nan 0.000 0.476 234 F N 0.026 119.832 119.950 -0.239 0.000 2.565 234 F HA 0.785 5.311 4.527 -0.002 0.000 0.313 234 F C 0.386 176.044 175.800 -0.237 0.000 1.091 234 F CA -0.803 56.945 58.000 -0.420 0.000 0.915 234 F CB 2.800 41.152 39.000 -1.080 0.000 1.208 234 F HN 0.712 nan 8.300 nan 0.000 0.453 235 A N 2.868 125.771 122.820 0.138 0.000 2.435 235 A HA 0.791 5.110 4.320 -0.002 0.000 0.304 235 A C -1.126 176.699 177.584 0.402 0.000 1.064 235 A CA -0.722 51.447 52.037 0.219 0.000 0.727 235 A CB 1.097 20.170 19.000 0.122 0.000 1.284 235 A HN 0.591 nan 8.150 nan 0.000 0.415 236 I N 3.270 124.032 120.570 0.319 0.000 2.517 236 I HA 0.194 4.363 4.170 -0.002 0.000 0.285 236 I C -1.970 174.227 176.117 0.134 0.000 1.106 236 I CA -1.791 59.627 61.300 0.197 0.000 1.402 236 I CB 0.233 38.295 38.000 0.103 0.000 1.399 236 I HN 0.375 nan 8.210 nan 0.000 0.535 237 P HA -0.039 nan 4.420 nan 0.000 0.266 237 P C 0.828 178.144 177.300 0.027 0.000 1.195 237 P CA -0.008 63.131 63.100 0.065 0.000 0.768 237 P CB 0.271 31.957 31.700 -0.025 0.000 0.838 238 F N 2.160 122.108 119.950 -0.003 0.000 2.216 238 F HA -0.198 4.327 4.527 -0.002 0.000 0.300 238 F C 1.831 177.618 175.800 -0.021 0.000 1.085 238 F CA 1.063 59.057 58.000 -0.011 0.000 1.326 238 F CB -1.417 37.576 39.000 -0.013 0.000 1.027 238 F HN 0.141 nan 8.300 nan 0.000 0.497 239 Q N 1.383 120.635 119.800 -0.914 0.000 2.084 239 Q HA -0.116 4.223 4.340 -0.002 0.000 0.202 239 Q C 2.393 178.218 176.000 -0.291 0.000 0.978 239 Q CA 2.000 57.399 55.803 -0.673 0.000 0.844 239 Q CB -0.664 27.666 28.738 -0.679 0.000 0.898 239 Q HN 0.682 nan 8.270 nan 0.000 0.426 240 L N -0.095 120.993 121.223 -0.225 0.000 2.056 240 L HA -0.130 4.209 4.340 -0.002 0.000 0.207 240 L C 2.126 178.940 176.870 -0.094 0.000 1.078 240 L CA 1.334 56.090 54.840 -0.140 0.000 0.749 240 L CB -0.397 41.586 42.059 -0.127 0.000 0.901 240 L HN 0.297 nan 8.230 nan 0.000 0.433 241 A N -0.815 121.969 122.820 -0.060 0.000 1.933 241 A HA -0.203 4.116 4.320 -0.002 0.000 0.218 241 A C 2.209 179.783 177.584 -0.018 0.000 1.175 241 A CA 2.292 54.319 52.037 -0.016 0.000 0.628 241 A CB -1.022 18.001 19.000 0.037 0.000 0.814 241 A HN 0.515 nan 8.150 nan 0.000 0.444 242 T N -0.135 114.410 114.554 -0.016 0.000 2.737 242 T HA -0.107 4.242 4.350 -0.002 0.000 0.265 242 T C 1.935 176.605 174.700 -0.050 0.000 1.038 242 T CA 1.742 63.834 62.100 -0.014 0.000 1.144 242 T CB -0.173 68.703 68.868 0.014 0.000 0.866 242 T HN 0.551 nan 8.240 nan 0.000 0.434 243 K N 0.435 120.794 120.400 -0.068 0.000 2.148 243 K HA 0.040 4.359 4.320 -0.002 0.000 0.204 243 K C 2.050 178.607 176.600 -0.071 0.000 1.050 243 K CA 0.785 57.028 56.287 -0.073 0.000 0.942 243 K CB -0.083 32.367 32.500 -0.082 0.000 0.724 243 K HN 0.218 nan 8.250 nan 0.000 0.446 244 I N 1.132 121.661 120.570 -0.069 0.000 2.353 244 I HA -0.197 3.972 4.170 -0.002 0.000 0.248 244 I C 2.293 178.369 176.117 -0.068 0.000 1.119 244 I CA 1.250 62.511 61.300 -0.066 0.000 1.417 244 I CB -0.779 37.183 38.000 -0.062 0.000 1.078 244 I HN 0.302 nan 8.210 nan 0.000 0.421 245 M N 0.789 120.348 119.600 -0.068 0.000 2.067 245 M HA -0.249 4.230 4.480 -0.002 0.000 0.260 245 M C 1.754 177.973 176.300 -0.134 0.000 1.069 245 M CA 2.020 57.267 55.300 -0.088 0.000 1.117 245 M CB -0.273 32.283 32.600 -0.074 0.000 1.334 245 M HN 0.076 nan 8.290 nan 0.000 0.407 246 D N 0.493 120.819 120.400 -0.124 0.000 2.158 246 D HA -0.188 4.451 4.640 -0.002 0.000 0.197 246 D C 1.881 178.110 176.300 -0.118 0.000 0.995 246 D CA 1.382 55.301 54.000 -0.136 0.000 0.846 246 D CB -0.248 40.494 40.800 -0.098 0.000 0.941 246 D HN 0.418 nan 8.370 nan 0.000 0.456 247 K N -0.194 120.151 120.400 -0.091 0.000 2.116 247 K HA 0.079 4.398 4.320 -0.002 0.000 0.203 247 K C 2.163 178.721 176.600 -0.071 0.000 1.052 247 K CA 0.223 56.467 56.287 -0.073 0.000 0.952 247 K CB 0.084 32.547 32.500 -0.062 0.000 0.729 247 K HN 0.074 nan 8.250 nan 0.000 0.446 248 L N 0.587 121.765 121.223 -0.076 0.000 2.217 248 L HA -0.107 4.232 4.340 -0.002 0.000 0.211 248 L C 2.066 178.893 176.870 -0.072 0.000 1.107 248 L CA 0.753 55.556 54.840 -0.061 0.000 0.783 248 L CB -0.192 41.837 42.059 -0.050 0.000 0.919 248 L HN 0.191 nan 8.230 nan 0.000 0.442 249 I N -0.575 119.912 120.570 -0.138 0.000 2.233 249 I HA -0.270 3.899 4.170 -0.002 0.000 0.243 249 I C 2.843 178.899 176.117 -0.101 0.000 1.093 249 I CA 1.123 62.309 61.300 -0.190 0.000 1.380 249 I CB -0.262 37.472 38.000 -0.442 0.000 1.067 249 I HN 0.210 nan 8.210 nan 0.000 0.413 250 R N 0.639 121.082 120.500 -0.095 0.000 2.081 250 R HA -0.109 4.229 4.340 -0.002 0.000 0.235 250 R C 0.148 176.426 176.300 -0.036 0.000 1.131 250 R CA 1.302 57.367 56.100 -0.059 0.000 0.960 250 R CB 0.086 30.351 30.300 -0.059 0.000 0.856 250 R HN 0.336 nan 8.270 nan 0.000 0.436 251 D N 0.000 120.378 120.400 -0.037 0.000 6.856 251 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 251 D CA 0.000 53.986 54.000 -0.024 0.000 0.868 251 D CB 0.000 40.784 40.800 -0.026 0.000 0.688 251 D HN 0.000 nan 8.370 nan 0.000 0.683