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 2bmy_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNGAIKVGAW GGNGGSAFDM GPAYRIISVK IFSGDVVDGV DVTFTYYGKT DATA SEQUENCE ETRHYGGSGG TPHEIVLQEG EYLVGMAGEV ANYHGAVVLG KLGFSTNKKA DATA SEQUENCE YGPFGNTGGT PFSLPIAAGK ISGFFGRGGK FLDAIGVYLE P 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.322 176.300 0.036 0.000 1.140 1 M CA 0.000 55.330 55.300 0.049 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 2 N N 1.068 119.799 118.700 0.052 0.000 2.394 2 N HA 0.380 5.122 4.740 0.004 0.000 0.288 2 N C 1.112 176.648 175.510 0.043 0.000 1.272 2 N CA 0.623 53.699 53.050 0.043 0.000 1.004 2 N CB 0.177 38.697 38.487 0.054 0.000 1.393 2 N HN 0.808 nan 8.380 nan 0.000 0.488 3 G N 1.008 109.822 108.800 0.025 0.000 2.160 3 G HA2 -0.270 3.692 3.960 0.004 0.000 0.244 3 G HA3 -0.270 3.692 3.960 0.004 0.000 0.244 3 G C 0.180 175.098 174.900 0.030 0.000 1.022 3 G CA 0.018 45.130 45.100 0.021 0.000 0.741 3 G HN 0.744 nan 8.290 nan 0.000 0.508 4 A N -0.495 122.344 122.820 0.033 0.000 2.302 4 A HA 0.799 5.121 4.320 0.004 0.000 0.285 4 A C 0.311 177.884 177.584 -0.019 0.000 1.105 4 A CA -0.257 51.815 52.037 0.059 0.000 0.816 4 A CB 0.656 19.733 19.000 0.128 0.000 1.067 4 A HN 0.799 nan 8.150 nan 0.000 0.489 5 I N 1.815 122.375 120.570 -0.017 0.000 2.420 5 I HA 0.242 4.415 4.170 0.004 0.000 0.282 5 I C -0.410 175.607 176.117 -0.167 0.000 1.019 5 I CA -0.144 61.111 61.300 -0.075 0.000 1.130 5 I CB 1.493 39.480 38.000 -0.023 0.000 1.262 5 I HN 0.600 nan 8.210 nan 0.000 0.454 6 K N 5.632 125.854 120.400 -0.296 0.000 2.367 6 K HA 0.549 4.871 4.320 0.004 0.000 0.263 6 K C -0.955 175.540 176.600 -0.175 0.000 1.000 6 K CA -0.493 55.542 56.287 -0.419 0.000 0.891 6 K CB 2.772 34.725 32.500 -0.911 0.000 1.117 6 K HN 0.274 nan 8.250 nan 0.000 0.443 7 V N 2.710 122.611 119.914 -0.021 0.000 2.667 7 V HA 0.790 4.912 4.120 0.004 0.000 0.308 7 V C 0.341 176.299 176.094 -0.225 0.000 1.048 7 V CA 0.829 63.085 62.300 -0.073 0.000 0.928 7 V CB 1.148 32.981 31.823 0.017 0.000 1.004 7 V HN 1.024 nan 8.190 nan 0.000 0.444 8 G N 4.025 112.430 108.800 -0.658 0.000 2.508 8 G HA2 0.428 4.391 3.960 0.004 0.000 0.220 8 G HA3 0.428 4.391 3.960 0.004 0.000 0.220 8 G C 0.178 174.580 174.900 -0.830 0.000 1.287 8 G CA -0.060 44.154 45.100 -1.478 0.000 0.916 8 G HN 2.601 nan 8.290 nan 0.000 0.574 9 A N -2.808 119.472 122.820 -0.900 0.000 4.575 9 A HA 0.222 4.545 4.320 0.004 0.000 0.182 9 A C -0.442 176.824 177.584 -0.530 0.000 1.129 9 A CA 0.795 52.511 52.037 -0.534 0.000 1.218 9 A CB -1.611 17.237 19.000 -0.252 0.000 0.755 9 A HN 1.933 nan 8.150 nan 0.000 0.568 10 W N 0.711 121.766 121.300 -0.408 0.000 2.335 10 W HA 0.558 5.221 4.660 0.004 0.000 0.307 10 W C 0.743 177.095 176.519 -0.278 0.000 1.117 10 W CA 1.042 58.107 57.345 -0.468 0.000 1.228 10 W CB 1.591 30.402 29.460 -1.083 0.000 1.240 10 W HN 1.721 nan 8.180 nan 0.000 0.468 11 G N 1.599 110.427 108.800 0.047 0.000 2.288 11 G HA2 0.249 4.212 3.960 0.004 0.000 0.227 11 G HA3 0.249 4.212 3.960 0.004 0.000 0.227 11 G C -0.697 174.232 174.900 0.048 0.000 1.339 11 G CA -0.383 44.759 45.100 0.069 0.000 1.057 11 G HN 0.642 nan 8.290 nan 0.000 0.470 12 G N -1.062 107.774 108.800 0.060 0.000 2.509 12 G HA2 0.512 4.474 3.960 0.004 0.000 0.328 12 G HA3 0.512 4.474 3.960 0.004 0.000 0.328 12 G C 0.241 175.168 174.900 0.044 0.000 1.194 12 G CA -0.133 45.000 45.100 0.054 0.000 0.967 12 G HN 0.548 nan 8.290 nan 0.000 0.488 13 N N -0.094 118.630 118.700 0.039 0.000 2.383 13 N HA 0.058 4.801 4.740 0.004 0.000 0.192 13 N C 1.055 176.595 175.510 0.050 0.000 1.141 13 N CA 0.191 53.261 53.050 0.033 0.000 0.851 13 N CB 0.859 39.358 38.487 0.020 0.000 0.976 13 N HN 0.507 nan 8.380 nan 0.000 0.465 14 G N -0.782 108.061 108.800 0.072 0.000 2.535 14 G HA2 0.545 4.508 3.960 0.004 0.000 0.303 14 G HA3 0.545 4.508 3.960 0.004 0.000 0.303 14 G C 0.569 175.530 174.900 0.102 0.000 1.237 14 G CA 0.193 45.344 45.100 0.086 0.000 0.986 14 G HN 0.301 nan 8.290 nan 0.000 0.494 15 G N -1.050 107.811 108.800 0.102 0.000 2.642 15 G HA2 0.068 4.031 3.960 0.004 0.000 0.231 15 G HA3 0.068 4.031 3.960 0.004 0.000 0.231 15 G C -0.011 174.952 174.900 0.106 0.000 1.338 15 G CA 0.103 45.270 45.100 0.112 0.000 0.883 15 G HN 1.407 nan 8.290 nan 0.000 0.570 16 S N -0.083 115.695 115.700 0.130 0.000 2.501 16 S HA 0.768 5.240 4.470 0.004 0.000 0.301 16 S C 0.660 175.369 174.600 0.180 0.000 1.096 16 S CA 0.313 58.591 58.200 0.131 0.000 1.063 16 S CB 1.596 64.868 63.200 0.121 0.000 1.042 16 S HN 1.898 nan 8.310 nan 0.000 0.494 17 A N 2.572 125.469 122.820 0.129 0.000 2.477 17 A HA 0.566 4.889 4.320 0.004 0.000 0.246 17 A C -0.301 177.400 177.584 0.194 0.000 1.078 17 A CA -0.008 52.089 52.037 0.100 0.000 0.770 17 A CB -0.544 18.480 19.000 0.040 0.000 1.011 17 A HN 0.775 nan 8.150 nan 0.000 0.494 18 F N 0.310 120.298 119.950 0.063 0.000 2.588 18 F HA 0.789 5.318 4.527 0.004 0.000 0.314 18 F C -0.946 174.866 175.800 0.020 0.000 1.069 18 F CA -1.495 56.532 58.000 0.045 0.000 0.931 18 F CB 2.039 41.055 39.000 0.027 0.000 1.260 18 F HN 0.381 nan 8.300 nan 0.000 0.465 19 D N 4.286 124.806 120.400 0.200 0.000 2.478 19 D HA 0.141 4.784 4.640 0.004 0.000 0.240 19 D C 0.167 176.583 176.300 0.192 0.000 1.364 19 D CA -0.307 53.772 54.000 0.133 0.000 0.987 19 D CB 1.742 42.590 40.800 0.079 0.000 1.328 19 D HN 0.889 nan 8.370 nan 0.000 0.584 20 M N 2.398 122.113 119.600 0.191 0.000 2.175 20 M HA 0.092 4.574 4.480 0.004 0.000 0.264 20 M C 0.860 177.078 176.300 -0.137 0.000 1.063 20 M CA 1.994 57.387 55.300 0.155 0.000 1.119 20 M CB -0.168 32.527 32.600 0.157 0.000 1.377 20 M HN 0.601 nan 8.290 nan 0.000 0.415 21 G N 0.646 109.303 108.800 -0.238 0.000 2.746 21 G HA2 -0.149 3.814 3.960 0.004 0.000 0.685 21 G HA3 -0.149 3.814 3.960 0.004 0.000 0.685 21 G C -3.033 171.257 174.900 -1.017 0.000 1.350 21 G CA -0.590 44.159 45.100 -0.585 0.000 0.837 21 G HN 0.314 nan 8.290 nan 0.000 0.564 22 P HA 0.546 nan 4.420 nan 0.000 0.277 22 P C -0.029 177.049 177.300 -0.370 0.000 1.240 22 P CA 0.537 63.200 63.100 -0.727 0.000 0.798 22 P CB 1.463 32.905 31.700 -0.431 0.000 0.979 23 A N 1.846 124.533 122.820 -0.221 0.000 2.330 23 A HA 0.328 4.650 4.320 0.004 0.000 0.329 23 A C 0.356 178.091 177.584 0.252 0.000 1.135 23 A CA -0.568 51.511 52.037 0.069 0.000 0.817 23 A CB 0.395 19.357 19.000 -0.063 0.000 1.269 23 A HN 0.604 nan 8.150 nan 0.000 0.469 24 Y N 0.407 120.884 120.300 0.295 0.000 2.395 24 Y HA 0.198 4.751 4.550 0.005 0.000 0.293 24 Y C 0.375 176.384 175.900 0.180 0.000 1.123 24 Y CA 1.269 59.492 58.100 0.206 0.000 1.227 24 Y CB 0.358 38.932 38.460 0.189 0.000 1.012 24 Y HN 0.485 nan 8.280 nan 0.000 0.552 25 R N 0.453 121.116 120.500 0.272 0.000 2.725 25 R HA 0.269 4.612 4.340 0.004 0.000 0.276 25 R C -1.735 174.705 176.300 0.234 0.000 1.189 25 R CA -0.506 55.707 56.100 0.188 0.000 1.083 25 R CB 0.482 30.904 30.300 0.204 0.000 1.262 25 R HN 0.131 nan 8.270 nan 0.000 0.415 26 I N 4.941 125.615 120.570 0.174 0.000 2.396 26 I HA 0.131 4.304 4.170 0.004 0.000 0.289 26 I C 1.718 177.911 176.117 0.127 0.000 1.056 26 I CA 0.032 61.445 61.300 0.188 0.000 1.365 26 I CB 0.901 38.984 38.000 0.139 0.000 1.407 26 I HN 0.579 nan 8.210 nan 0.000 0.509 27 I N 4.226 124.879 120.570 0.138 0.000 2.585 27 I HA -0.039 4.133 4.170 0.004 0.000 0.254 27 I C 0.653 176.785 176.117 0.025 0.000 1.129 27 I CA 0.644 61.985 61.300 0.067 0.000 1.455 27 I CB 0.026 38.063 38.000 0.062 0.000 1.111 27 I HN 0.704 nan 8.210 nan 0.000 0.433 28 S N -0.671 115.048 115.700 0.032 0.000 2.558 28 S HA 0.555 5.028 4.470 0.004 0.000 0.277 28 S C -1.049 173.528 174.600 -0.038 0.000 1.143 28 S CA -0.897 57.286 58.200 -0.028 0.000 0.865 28 S CB 1.980 65.160 63.200 -0.033 0.000 1.102 28 S HN -0.179 nan 8.310 nan 0.000 0.454 29 V N 1.811 121.651 119.914 -0.124 0.000 2.540 29 V HA 0.649 4.772 4.120 0.004 0.000 0.302 29 V C -0.418 175.583 176.094 -0.155 0.000 1.035 29 V CA -0.567 61.628 62.300 -0.175 0.000 0.873 29 V CB 1.834 33.443 31.823 -0.358 0.000 0.992 29 V HN 0.957 nan 8.190 nan 0.000 0.428 30 K N 4.398 124.745 120.400 -0.087 0.000 2.483 30 K HA 0.626 4.948 4.320 0.004 0.000 0.256 30 K C -1.493 175.100 176.600 -0.012 0.000 0.961 30 K CA -0.672 55.561 56.287 -0.091 0.000 0.873 30 K CB 1.174 33.650 32.500 -0.041 0.000 1.107 30 K HN 0.544 nan 8.250 nan 0.000 0.432 31 I N 4.895 125.428 120.570 -0.061 0.000 2.315 31 I HA 0.260 4.433 4.170 0.004 0.000 0.291 31 I C -0.562 175.530 176.117 -0.042 0.000 1.006 31 I CA -0.226 61.135 61.300 0.100 0.000 1.265 31 I CB 0.451 38.623 38.000 0.286 0.000 1.387 31 I HN 0.376 nan 8.210 nan 0.000 0.475 32 F N 5.157 125.139 119.950 0.053 0.000 2.391 32 F HA 0.579 5.109 4.527 0.004 0.000 0.359 32 F C 0.692 176.557 175.800 0.107 0.000 1.122 32 F CA -0.246 57.768 58.000 0.024 0.000 1.120 32 F CB 1.119 40.117 39.000 -0.003 0.000 1.142 32 F HN 0.526 nan 8.300 nan 0.000 0.483 33 S N 0.968 116.813 115.700 0.242 0.000 2.627 33 S HA 0.987 5.459 4.470 0.004 0.000 0.283 33 S C -0.249 174.464 174.600 0.188 0.000 1.127 33 S CA -0.303 58.038 58.200 0.237 0.000 0.863 33 S CB 2.113 65.478 63.200 0.275 0.000 1.121 33 S HN 0.777 nan 8.310 nan 0.000 0.479 34 G N 0.159 109.044 108.800 0.143 0.000 3.551 34 G HA2 0.322 4.284 3.960 0.004 0.000 0.174 34 G HA3 0.322 4.284 3.960 0.004 0.000 0.174 34 G C -0.469 174.472 174.900 0.069 0.000 1.280 34 G CA -0.147 45.023 45.100 0.117 0.000 1.236 34 G HN 0.564 nan 8.290 nan 0.000 0.731 35 D N 0.173 120.596 120.400 0.038 0.000 2.178 35 D HA 0.062 4.704 4.640 0.004 0.000 0.202 35 D C 1.552 177.758 176.300 -0.156 0.000 0.974 35 D CA 1.765 55.768 54.000 0.004 0.000 0.841 35 D CB 0.298 41.181 40.800 0.139 0.000 0.953 35 D HN 0.398 nan 8.370 nan 0.000 0.478 36 V N -3.085 116.658 119.914 -0.284 0.000 3.119 36 V HA 0.535 4.658 4.120 0.004 0.000 0.309 36 V C -0.145 175.907 176.094 -0.070 0.000 1.304 36 V CA -1.014 61.107 62.300 -0.299 0.000 1.057 36 V CB 1.718 33.121 31.823 -0.698 0.000 1.150 36 V HN -0.286 nan 8.190 nan 0.000 0.474 37 V N 1.908 121.817 119.914 -0.008 0.000 2.406 37 V HA 0.327 4.450 4.120 0.004 0.000 0.272 37 V C 0.690 176.900 176.094 0.194 0.000 1.043 37 V CA 0.099 62.477 62.300 0.131 0.000 0.915 37 V CB 0.462 32.378 31.823 0.156 0.000 0.988 37 V HN 0.947 nan 8.190 nan 0.000 0.466 38 D N 3.475 124.025 120.400 0.249 0.000 2.110 38 D HA 0.151 4.793 4.640 0.004 0.000 0.202 38 D C 0.831 177.242 176.300 0.184 0.000 0.975 38 D CA 1.566 55.734 54.000 0.281 0.000 0.839 38 D CB 0.671 41.611 40.800 0.233 0.000 0.996 38 D HN 0.710 nan 8.370 nan 0.000 0.464 39 G N -0.906 107.997 108.800 0.171 0.000 2.550 39 G HA2 0.476 4.439 3.960 0.004 0.000 0.293 39 G HA3 0.476 4.439 3.960 0.004 0.000 0.293 39 G C -1.834 173.164 174.900 0.163 0.000 1.402 39 G CA -0.439 44.718 45.100 0.095 0.000 0.784 39 G HN -0.009 nan 8.290 nan 0.000 0.482 40 V N 0.433 120.400 119.914 0.087 0.000 2.760 40 V HA 0.564 4.686 4.120 0.004 0.000 0.309 40 V C -1.559 174.532 176.094 -0.006 0.000 1.077 40 V CA -0.922 61.441 62.300 0.105 0.000 0.910 40 V CB 2.234 34.080 31.823 0.039 0.000 1.008 40 V HN 0.690 nan 8.190 nan 0.000 0.424 41 D N 2.336 122.747 120.400 0.019 0.000 2.375 41 D HA 0.658 5.300 4.640 0.004 0.000 0.247 41 D C -0.805 175.433 176.300 -0.103 0.000 1.061 41 D CA -0.150 53.771 54.000 -0.133 0.000 0.834 41 D CB 2.401 43.171 40.800 -0.051 0.000 1.247 41 D HN 0.274 nan 8.370 nan 0.000 0.489 42 V N 1.820 121.665 119.914 -0.114 0.000 2.487 42 V HA 0.474 4.596 4.120 0.004 0.000 0.298 42 V C 0.087 176.285 176.094 0.173 0.000 1.028 42 V CA -0.567 61.779 62.300 0.077 0.000 0.860 42 V CB 2.036 33.996 31.823 0.229 0.000 0.991 42 V HN 0.482 nan 8.190 nan 0.000 0.427 43 T N 6.496 121.146 114.554 0.160 0.000 2.791 43 T HA 0.746 5.099 4.350 0.004 0.000 0.288 43 T C -0.611 174.220 174.700 0.218 0.000 0.999 43 T CA -0.158 61.987 62.100 0.075 0.000 0.952 43 T CB 0.360 69.221 68.868 -0.012 0.000 0.938 43 T HN 0.560 nan 8.240 nan 0.000 0.444 44 F N -0.359 119.611 119.950 0.033 0.000 2.726 44 F HA 0.853 5.382 4.527 0.004 0.000 0.324 44 F C -0.472 175.389 175.800 0.101 0.000 1.140 44 F CA -1.259 56.786 58.000 0.076 0.000 0.964 44 F CB 1.037 40.095 39.000 0.096 0.000 1.399 44 F HN 0.175 nan 8.300 nan 0.000 0.491 45 T N 0.869 115.629 114.554 0.343 0.000 2.797 45 T HA 0.450 4.803 4.350 0.004 0.000 0.279 45 T C -2.124 172.861 174.700 0.475 0.000 0.991 45 T CA -0.379 61.877 62.100 0.260 0.000 0.979 45 T CB 0.886 69.907 68.868 0.255 0.000 0.943 45 T HN 0.632 nan 8.240 nan 0.000 0.444 46 Y N 2.108 122.518 120.300 0.184 0.000 2.361 46 Y HA 0.307 4.859 4.550 0.004 0.000 0.328 46 Y C -0.263 175.736 175.900 0.166 0.000 1.044 46 Y CA -1.477 56.734 58.100 0.185 0.000 1.085 46 Y CB 0.766 39.332 38.460 0.177 0.000 1.194 46 Y HN 0.855 nan 8.280 nan 0.000 0.438 47 Y N 5.397 125.440 120.300 -0.429 0.000 3.305 47 Y HA -0.360 4.192 4.550 0.004 0.000 0.212 47 Y C 1.511 177.287 175.900 -0.205 0.000 1.248 47 Y CA 0.772 58.634 58.100 -0.396 0.000 1.359 47 Y CB -1.137 37.053 38.460 -0.449 0.000 1.407 47 Y HN 1.134 nan 8.280 nan 0.000 0.572 48 G N -0.858 107.919 108.800 -0.039 0.000 2.383 48 G HA2 -0.338 3.624 3.960 0.004 0.000 0.229 48 G HA3 -0.338 3.624 3.960 0.004 0.000 0.229 48 G C 0.076 174.977 174.900 0.001 0.000 1.089 48 G CA 0.514 45.588 45.100 -0.044 0.000 0.640 48 G HN 0.249 nan 8.290 nan 0.000 0.510 49 K N 1.780 122.199 120.400 0.031 0.000 2.143 49 K HA 0.663 4.986 4.320 0.004 0.000 0.272 49 K C 0.222 176.814 176.600 -0.014 0.000 1.001 49 K CA -0.021 56.274 56.287 0.013 0.000 0.915 49 K CB 1.368 33.880 32.500 0.020 0.000 1.047 49 K HN 0.150 nan 8.250 nan 0.000 0.458 50 T N 3.125 117.646 114.554 -0.055 0.000 2.869 50 T HA 0.255 4.608 4.350 0.004 0.000 0.295 50 T C -0.310 174.253 174.700 -0.229 0.000 0.987 50 T CA -0.475 61.550 62.100 -0.126 0.000 1.109 50 T CB 0.392 69.209 68.868 -0.084 0.000 0.932 50 T HN 0.330 nan 8.240 nan 0.000 0.518 51 E N 1.402 121.314 120.200 -0.479 0.000 2.416 51 E HA 0.542 4.895 4.350 0.004 0.000 0.273 51 E C -0.991 175.229 176.600 -0.633 0.000 0.935 51 E CA -0.843 55.219 56.400 -0.562 0.000 0.784 51 E CB 2.339 31.608 29.700 -0.717 0.000 1.301 51 E HN 0.440 nan 8.360 nan 0.000 0.454 52 T N 1.585 115.914 114.554 -0.375 0.000 2.928 52 T HA 0.455 4.807 4.350 0.004 0.000 0.296 52 T C -0.536 173.987 174.700 -0.295 0.000 1.000 52 T CA -0.843 61.084 62.100 -0.288 0.000 0.989 52 T CB 1.246 69.968 68.868 -0.243 0.000 1.005 52 T HN 0.063 nan 8.240 nan 0.000 0.442 53 R N 1.818 122.145 120.500 -0.289 0.000 2.732 53 R HA 0.495 4.838 4.340 0.004 0.000 0.278 53 R C -0.597 175.120 176.300 -0.971 0.000 0.976 53 R CA -0.777 55.023 56.100 -0.499 0.000 0.963 53 R CB 1.013 31.111 30.300 -0.337 0.000 1.150 53 R HN 0.674 nan 8.270 nan 0.000 0.478 54 H N 2.480 121.112 119.070 -0.730 0.000 2.708 54 H HA 0.330 4.888 4.556 0.004 0.000 0.320 54 H C -0.668 174.226 175.328 -0.724 0.000 0.991 54 H CA -0.233 55.454 56.048 -0.602 0.000 1.243 54 H CB 1.096 30.645 29.762 -0.356 0.000 1.446 54 H HN 0.471 nan 8.280 nan 0.000 0.502 55 Y N 0.620 120.768 120.300 -0.253 0.000 2.468 55 Y HA 0.466 5.018 4.550 0.004 0.000 0.342 55 Y C 1.242 176.931 175.900 -0.351 0.000 1.021 55 Y CA -0.146 57.639 58.100 -0.525 0.000 1.079 55 Y CB 2.228 40.048 38.460 -1.068 0.000 1.226 55 Y HN 0.935 nan 8.280 nan 0.000 0.460 56 G N 0.821 109.541 108.800 -0.134 0.000 2.545 56 G HA2 0.040 4.003 3.960 0.004 0.000 0.240 56 G HA3 0.040 4.003 3.960 0.004 0.000 0.240 56 G C -0.032 174.843 174.900 -0.042 0.000 1.172 56 G CA -0.429 44.661 45.100 -0.017 0.000 0.949 56 G HN 1.179 nan 8.290 nan 0.000 0.574 57 G N -1.408 107.360 108.800 -0.052 0.000 2.667 57 G HA2 0.696 4.658 3.960 0.004 0.000 0.310 57 G HA3 0.696 4.658 3.960 0.004 0.000 0.310 57 G C 1.058 175.861 174.900 -0.162 0.000 1.259 57 G CA 1.034 46.056 45.100 -0.130 0.000 1.019 57 G HN 1.836 nan 8.290 nan 0.000 0.496 58 S N -1.170 114.418 115.700 -0.186 0.000 2.524 58 S HA 0.250 4.722 4.470 0.004 0.000 0.216 58 S C 1.414 175.902 174.600 -0.187 0.000 0.987 58 S CA 0.413 58.474 58.200 -0.231 0.000 0.909 58 S CB 0.064 63.142 63.200 -0.204 0.000 0.781 58 S HN 0.886 nan 8.310 nan 0.000 0.521 59 G N 0.939 109.684 108.800 -0.091 0.000 2.486 59 G HA2 0.494 4.456 3.960 0.004 0.000 0.272 59 G HA3 0.494 4.456 3.960 0.004 0.000 0.272 59 G C 0.579 175.548 174.900 0.116 0.000 1.426 59 G CA -0.127 44.979 45.100 0.010 0.000 1.058 59 G HN 1.344 nan 8.290 nan 0.000 0.531 60 G N -2.765 106.136 108.800 0.168 0.000 2.819 60 G HA2 0.137 4.100 3.960 0.004 0.000 0.682 60 G HA3 0.137 4.100 3.960 0.004 0.000 0.682 60 G C -0.142 174.898 174.900 0.233 0.000 1.481 60 G CA -0.065 45.167 45.100 0.219 0.000 0.904 60 G HN 1.132 nan 8.290 nan 0.000 0.563 61 T N 3.897 118.491 114.554 0.066 0.000 2.845 61 T HA 0.619 4.971 4.350 0.004 0.000 0.288 61 T C -1.859 172.470 174.700 -0.618 0.000 0.980 61 T CA -0.475 61.520 62.100 -0.173 0.000 1.071 61 T CB 1.935 70.678 68.868 -0.208 0.000 0.941 61 T HN 0.660 nan 8.240 nan 0.000 0.487 62 P HA 0.164 nan 4.420 nan 0.000 0.276 62 P C -1.016 175.595 177.300 -1.148 0.000 1.235 62 P CA -0.305 61.984 63.100 -1.352 0.000 0.772 62 P CB 0.545 31.648 31.700 -0.995 0.000 0.871 63 H N 1.489 120.125 119.070 -0.722 0.000 3.078 63 H HA 0.300 4.859 4.556 0.004 0.000 0.319 63 H C -0.374 174.682 175.328 -0.454 0.000 0.995 63 H CA -0.308 55.342 56.048 -0.663 0.000 1.417 63 H CB 1.618 30.609 29.762 -1.284 0.000 1.598 63 H HN 0.534 nan 8.280 nan 0.000 0.515 64 E N 4.021 124.104 120.200 -0.194 0.000 2.179 64 E HA 0.422 4.774 4.350 0.004 0.000 0.275 64 E C -0.667 175.877 176.600 -0.093 0.000 0.945 64 E CA -0.750 55.567 56.400 -0.139 0.000 0.792 64 E CB 1.239 30.866 29.700 -0.121 0.000 1.125 64 E HN 0.497 nan 8.360 nan 0.000 0.397 65 I N 4.787 125.226 120.570 -0.219 0.000 2.354 65 I HA 0.217 4.389 4.170 0.004 0.000 0.286 65 I C -0.817 175.162 176.117 -0.230 0.000 1.007 65 I CA -0.894 60.136 61.300 -0.450 0.000 1.167 65 I CB 1.596 39.110 38.000 -0.809 0.000 1.320 65 I HN 0.265 nan 8.210 nan 0.000 0.458 66 V N 7.623 127.478 119.914 -0.099 0.000 2.350 66 V HA 0.310 4.433 4.120 0.004 0.000 0.276 66 V C 0.219 176.299 176.094 -0.024 0.000 1.028 66 V CA -0.555 61.720 62.300 -0.042 0.000 0.860 66 V CB 1.365 33.187 31.823 -0.000 0.000 0.990 66 V HN 0.496 nan 8.190 nan 0.000 0.453 67 L N 4.723 125.919 121.223 -0.046 0.000 2.295 67 L HA 0.360 4.702 4.340 0.004 0.000 0.288 67 L C 0.437 177.272 176.870 -0.058 0.000 1.079 67 L CA -0.155 54.653 54.840 -0.054 0.000 0.830 67 L CB 0.795 42.806 42.059 -0.081 0.000 1.200 67 L HN 0.626 nan 8.230 nan 0.000 0.438 68 Q N 2.378 122.152 119.800 -0.044 0.000 2.443 68 Q HA 0.040 4.382 4.340 0.004 0.000 0.232 68 Q C -0.216 175.726 176.000 -0.097 0.000 1.026 68 Q CA -0.187 55.590 55.803 -0.044 0.000 0.924 68 Q CB 0.764 29.492 28.738 -0.017 0.000 1.256 68 Q HN 0.407 nan 8.270 nan 0.000 0.519 69 E N 0.583 120.739 120.200 -0.073 0.000 2.465 69 E HA 0.291 4.644 4.350 0.004 0.000 0.260 69 E C 0.518 177.042 176.600 -0.127 0.000 0.980 69 E CA 1.748 58.091 56.400 -0.096 0.000 0.927 69 E CB -0.217 29.465 29.700 -0.030 0.000 0.934 69 E HN 0.739 nan 8.360 nan 0.000 0.459 70 G N 3.575 112.230 108.800 -0.242 0.000 2.213 70 G HA2 -0.308 3.655 3.960 0.004 0.000 0.236 70 G HA3 -0.308 3.655 3.960 0.004 0.000 0.236 70 G C 0.203 174.904 174.900 -0.331 0.000 0.991 70 G CA 0.218 45.219 45.100 -0.166 0.000 0.629 70 G HN 0.605 nan 8.290 nan 0.000 0.517 71 E N 0.034 119.948 120.200 -0.476 0.000 2.216 71 E HA 0.680 5.033 4.350 0.004 0.000 0.279 71 E C -0.782 175.460 176.600 -0.598 0.000 0.997 71 E CA -0.889 55.319 56.400 -0.319 0.000 0.817 71 E CB 0.688 30.314 29.700 -0.123 0.000 1.096 71 E HN 0.333 nan 8.360 nan 0.000 0.393 72 Y N 1.772 122.105 120.300 0.055 0.000 2.581 72 Y HA 0.325 4.877 4.550 0.003 0.000 0.345 72 Y C -0.404 175.539 175.900 0.071 0.000 1.036 72 Y CA -1.050 57.080 58.100 0.049 0.000 1.042 72 Y CB 1.303 39.784 38.460 0.034 0.000 1.289 72 Y HN 0.389 nan 8.280 nan 0.000 0.471 73 L N 2.879 124.243 121.223 0.235 0.000 2.325 73 L HA 0.264 4.606 4.340 0.004 0.000 0.284 73 L C 0.449 177.442 176.870 0.206 0.000 1.089 73 L CA -0.407 54.557 54.840 0.207 0.000 0.836 73 L CB 0.366 42.532 42.059 0.179 0.000 1.184 73 L HN 0.655 nan 8.230 nan 0.000 0.444 74 V N 0.025 120.058 119.914 0.197 0.000 2.940 74 V HA 0.748 4.871 4.120 0.004 0.000 0.366 74 V C 0.306 176.479 176.094 0.132 0.000 1.353 74 V CA 0.015 62.403 62.300 0.147 0.000 1.232 74 V CB 0.162 32.058 31.823 0.122 0.000 1.278 74 V HN 0.766 nan 8.190 nan 0.000 0.546 75 G N 0.339 109.241 108.800 0.170 0.000 2.429 75 G HA2 0.538 4.501 3.960 0.004 0.000 0.300 75 G HA3 0.538 4.501 3.960 0.004 0.000 0.300 75 G C -1.684 173.280 174.900 0.106 0.000 1.598 75 G CA -0.355 44.810 45.100 0.109 0.000 0.863 75 G HN 0.537 nan 8.290 nan 0.000 0.614 76 M N 1.376 120.952 119.600 -0.041 0.000 2.255 76 M HA 0.701 5.184 4.480 0.004 0.000 0.275 76 M C -1.244 174.847 176.300 -0.349 0.000 1.050 76 M CA -0.529 54.612 55.300 -0.264 0.000 0.978 76 M CB 1.664 34.163 32.600 -0.168 0.000 1.761 76 M HN 1.535 nan 8.290 nan 0.000 0.479 77 A N 3.074 125.565 122.820 -0.548 0.000 2.469 77 A HA 1.085 5.408 4.320 0.004 0.000 0.299 77 A C -0.492 176.476 177.584 -1.026 0.000 1.098 77 A CA -0.003 51.533 52.037 -0.835 0.000 0.737 77 A CB 1.986 20.653 19.000 -0.554 0.000 1.312 77 A HN 1.175 nan 8.150 nan 0.000 0.414 78 G N -0.487 107.428 108.800 -1.475 0.000 2.435 78 G HA2 0.569 4.532 3.960 0.004 0.000 0.296 78 G HA3 0.569 4.532 3.960 0.004 0.000 0.296 78 G C -1.891 172.555 174.900 -0.757 0.000 1.240 78 G CA -0.550 43.996 45.100 -0.924 0.000 0.872 78 G HN 0.736 nan 8.290 nan 0.000 0.480 79 E N -0.884 119.152 120.200 -0.273 0.000 2.308 79 E HA 0.490 4.843 4.350 0.004 0.000 0.275 79 E C -1.385 175.273 176.600 0.096 0.000 0.890 79 E CA -0.743 55.615 56.400 -0.070 0.000 0.754 79 E CB 3.164 32.804 29.700 -0.100 0.000 1.207 79 E HN 0.274 nan 8.360 nan 0.000 0.426 80 V N 1.851 121.860 119.914 0.158 0.000 2.383 80 V HA 0.671 4.793 4.120 0.004 0.000 0.275 80 V C -0.185 175.956 176.094 0.078 0.000 1.036 80 V CA -0.183 62.204 62.300 0.145 0.000 0.889 80 V CB 0.870 32.798 31.823 0.174 0.000 0.985 80 V HN 0.762 nan 8.190 nan 0.000 0.459 81 A N 4.454 127.308 122.820 0.057 0.000 2.539 81 A HA 0.608 4.930 4.320 0.004 0.000 0.296 81 A C -0.521 177.091 177.584 0.046 0.000 1.073 81 A CA -0.785 51.275 52.037 0.038 0.000 0.700 81 A CB 1.476 20.487 19.000 0.018 0.000 1.296 81 A HN 0.660 nan 8.150 nan 0.000 0.405 82 N N 0.696 119.418 118.700 0.037 0.000 2.497 82 N HA 0.208 4.950 4.740 0.004 0.000 0.271 82 N C -1.605 173.932 175.510 0.046 0.000 1.142 82 N CA 0.394 53.468 53.050 0.040 0.000 0.965 82 N CB 0.589 39.084 38.487 0.014 0.000 1.077 82 N HN 0.645 nan 8.380 nan 0.000 0.462 83 Y N 4.573 124.803 120.300 -0.115 0.000 2.488 83 Y HA 0.200 4.752 4.550 0.004 0.000 0.330 83 Y C -0.419 175.411 175.900 -0.117 0.000 1.013 83 Y CA -0.473 57.498 58.100 -0.215 0.000 1.304 83 Y CB -0.154 38.159 38.460 -0.245 0.000 1.098 83 Y HN 0.703 nan 8.280 nan 0.000 0.498 84 H N 3.769 122.678 119.070 -0.268 0.000 2.748 84 H HA -0.192 4.366 4.556 0.004 0.000 0.322 84 H C 1.291 176.584 175.328 -0.059 0.000 1.208 84 H CA 1.337 57.253 56.048 -0.221 0.000 1.151 84 H CB -1.319 28.221 29.762 -0.371 0.000 1.505 84 H HN 1.204 nan 8.280 nan 0.000 0.429 85 G N -1.835 106.991 108.800 0.044 0.000 2.194 85 G HA2 -0.060 3.903 3.960 0.004 0.000 0.236 85 G HA3 -0.060 3.903 3.960 0.004 0.000 0.236 85 G C 0.282 175.236 174.900 0.090 0.000 0.987 85 G CA 0.240 45.381 45.100 0.067 0.000 0.635 85 G HN 1.353 nan 8.290 nan 0.000 0.520 86 A N -0.004 122.888 122.820 0.121 0.000 2.343 86 A HA 0.773 5.095 4.320 0.004 0.000 0.308 86 A C -0.115 177.544 177.584 0.124 0.000 1.092 86 A CA -0.200 51.921 52.037 0.140 0.000 0.751 86 A CB 2.036 21.162 19.000 0.210 0.000 1.203 86 A HN 1.149 nan 8.150 nan 0.000 0.452 87 V N 3.682 123.656 119.914 0.100 0.000 2.415 87 V HA 0.412 4.534 4.120 0.004 0.000 0.267 87 V C 0.492 176.644 176.094 0.097 0.000 1.042 87 V CA 0.476 62.827 62.300 0.085 0.000 1.000 87 V CB 0.035 31.900 31.823 0.070 0.000 1.015 87 V HN 1.153 nan 8.190 nan 0.000 0.478 88 V N 3.865 123.827 119.914 0.081 0.000 3.181 88 V HA 0.663 4.785 4.120 0.004 0.000 0.307 88 V C -0.905 175.223 176.094 0.056 0.000 1.310 88 V CA -1.354 60.995 62.300 0.081 0.000 1.067 88 V CB 2.176 34.038 31.823 0.065 0.000 1.081 88 V HN 0.414 nan 8.190 nan 0.000 0.453 89 L N 2.215 123.484 121.223 0.077 0.000 2.325 89 L HA 0.610 4.952 4.340 0.004 0.000 0.284 89 L C 1.492 178.359 176.870 -0.005 0.000 1.089 89 L CA 1.368 56.258 54.840 0.082 0.000 0.836 89 L CB 0.824 42.974 42.059 0.150 0.000 1.184 89 L HN 0.981 nan 8.230 nan 0.000 0.444 90 G N 3.214 111.996 108.800 -0.030 0.000 2.623 90 G HA2 0.043 4.006 3.960 0.004 0.000 0.214 90 G HA3 0.043 4.006 3.960 0.004 0.000 0.214 90 G C 0.576 175.444 174.900 -0.054 0.000 1.138 90 G CA 0.128 45.177 45.100 -0.084 0.000 0.794 90 G HN 0.490 nan 8.290 nan 0.000 0.535 91 K N -1.039 119.337 120.400 -0.041 0.000 2.532 91 K HA 0.637 4.959 4.320 0.004 0.000 0.265 91 K C -2.166 174.378 176.600 -0.093 0.000 0.948 91 K CA -0.788 55.455 56.287 -0.073 0.000 0.842 91 K CB 2.808 35.228 32.500 -0.133 0.000 1.392 91 K HN 0.033 nan 8.250 nan 0.000 0.436 92 L N 0.196 121.353 121.223 -0.110 0.000 2.611 92 L HA 0.670 5.013 4.340 0.004 0.000 0.260 92 L C -1.361 175.370 176.870 -0.231 0.000 0.924 92 L CA 0.136 54.885 54.840 -0.151 0.000 0.901 92 L CB 2.189 44.276 42.059 0.046 0.000 1.369 92 L HN 0.789 nan 8.230 nan 0.000 0.415 93 G N 2.193 110.736 108.800 -0.428 0.000 2.725 93 G HA2 0.807 4.770 3.960 0.004 0.000 0.288 93 G HA3 0.807 4.770 3.960 0.004 0.000 0.288 93 G C -1.969 172.621 174.900 -0.517 0.000 1.399 93 G CA -0.534 44.340 45.100 -0.377 0.000 0.859 93 G HN 0.389 nan 8.290 nan 0.000 0.479 94 F N -0.649 119.317 119.950 0.027 0.000 2.631 94 F HA 0.653 5.182 4.527 0.003 0.000 0.308 94 F C 0.172 176.065 175.800 0.155 0.000 1.097 94 F CA -0.673 57.389 58.000 0.103 0.000 0.952 94 F CB 2.777 41.861 39.000 0.139 0.000 1.307 94 F HN 0.416 nan 8.300 nan 0.000 0.450 95 S N 0.142 116.039 115.700 0.328 0.000 2.536 95 S HA 0.784 5.256 4.470 0.004 0.000 0.298 95 S C -0.509 174.252 174.600 0.269 0.000 1.083 95 S CA -0.860 57.492 58.200 0.253 0.000 0.995 95 S CB 2.024 65.299 63.200 0.124 0.000 1.058 95 S HN 0.705 nan 8.310 nan 0.000 0.488 96 T N -1.256 113.453 114.554 0.258 0.000 2.940 96 T HA 0.424 4.776 4.350 0.004 0.000 0.288 96 T C 0.284 175.081 174.700 0.163 0.000 1.045 96 T CA -1.053 61.179 62.100 0.220 0.000 1.018 96 T CB 0.610 69.624 68.868 0.243 0.000 1.151 96 T HN 0.510 nan 8.240 nan 0.000 0.529 97 N N -0.457 118.337 118.700 0.156 0.000 2.523 97 N HA 0.149 4.892 4.740 0.004 0.000 0.208 97 N C 0.435 176.003 175.510 0.098 0.000 1.313 97 N CA -0.009 53.117 53.050 0.127 0.000 0.853 97 N CB 0.132 38.713 38.487 0.157 0.000 1.090 97 N HN 0.600 nan 8.380 nan 0.000 0.463 98 K N -0.631 119.826 120.400 0.096 0.000 2.826 98 K HA 0.283 4.606 4.320 0.004 0.000 0.195 98 K C -0.621 176.007 176.600 0.046 0.000 1.516 98 K CA 0.335 56.662 56.287 0.067 0.000 1.213 98 K CB 0.695 33.237 32.500 0.070 0.000 1.762 98 K HN 0.134 nan 8.250 nan 0.000 0.583 99 K N -0.322 120.117 120.400 0.065 0.000 2.536 99 K HA 0.729 5.052 4.320 0.004 0.000 0.269 99 K C -1.792 174.808 176.600 0.001 0.000 0.965 99 K CA -0.859 55.417 56.287 -0.019 0.000 0.860 99 K CB 2.012 34.438 32.500 -0.124 0.000 1.423 99 K HN 0.070 nan 8.250 nan 0.000 0.438 100 A N 2.187 124.952 122.820 -0.092 0.000 2.312 100 A HA 0.634 4.957 4.320 0.004 0.000 0.326 100 A C -1.713 175.753 177.584 -0.196 0.000 1.172 100 A CA -0.457 51.559 52.037 -0.035 0.000 0.821 100 A CB 0.335 19.305 19.000 -0.049 0.000 1.166 100 A HN 0.568 nan 8.150 nan 0.000 0.493 101 Y N 0.876 121.187 120.300 0.019 0.000 2.446 101 Y HA 0.575 5.127 4.550 0.004 0.000 0.345 101 Y C 1.053 176.733 175.900 -0.366 0.000 0.984 101 Y CA 0.435 58.546 58.100 0.019 0.000 1.058 101 Y CB 1.994 40.609 38.460 0.259 0.000 1.220 101 Y HN 1.500 nan 8.280 nan 0.000 0.455 102 G N 2.925 111.279 108.800 -0.742 0.000 2.562 102 G HA2 -0.201 3.761 3.960 0.004 0.000 0.250 102 G HA3 -0.201 3.761 3.960 0.004 0.000 0.250 102 G C -2.477 172.008 174.900 -0.692 0.000 1.269 102 G CA -0.770 43.330 45.100 -1.667 0.000 0.919 102 G HN 0.611 nan 8.290 nan 0.000 0.574 103 P HA 0.522 nan 4.420 nan 0.000 0.272 103 P C -0.824 176.047 177.300 -0.714 0.000 1.240 103 P CA 0.075 62.781 63.100 -0.658 0.000 0.791 103 P CB 0.294 31.765 31.700 -0.382 0.000 0.978 104 F N -0.073 119.800 119.950 -0.129 0.000 2.493 104 F HA 0.643 5.173 4.527 0.004 0.000 0.329 104 F C 0.954 176.708 175.800 -0.076 0.000 1.126 104 F CA -0.132 57.766 58.000 -0.170 0.000 0.937 104 F CB 2.293 41.160 39.000 -0.222 0.000 1.146 104 F HN 0.696 nan 8.300 nan 0.000 0.442 105 G N 2.562 111.432 108.800 0.117 0.000 2.334 105 G HA2 -0.062 3.901 3.960 0.004 0.000 0.566 105 G HA3 -0.062 3.901 3.960 0.004 0.000 0.566 105 G C -1.025 173.884 174.900 0.016 0.000 1.413 105 G CA -0.930 44.204 45.100 0.056 0.000 0.993 105 G HN 0.534 nan 8.290 nan 0.000 0.642 106 N N -0.831 117.871 118.700 0.003 0.000 2.118 106 N HA 0.154 4.896 4.740 0.004 0.000 0.226 106 N C -0.021 175.489 175.510 -0.000 0.000 1.305 106 N CA 0.315 53.369 53.050 0.006 0.000 0.890 106 N CB 1.367 39.874 38.487 0.034 0.000 1.118 106 N HN 0.541 nan 8.380 nan 0.000 0.511 107 T N 0.514 115.056 114.554 -0.020 0.000 2.767 107 T HA 0.507 4.859 4.350 0.004 0.000 0.288 107 T C 0.680 175.365 174.700 -0.025 0.000 0.963 107 T CA -0.524 61.571 62.100 -0.007 0.000 1.019 107 T CB 1.930 70.795 68.868 -0.006 0.000 0.923 107 T HN 0.075 nan 8.240 nan 0.000 0.468 108 G N 1.151 109.939 108.800 -0.020 0.000 2.448 108 G HA2 0.691 4.653 3.960 0.004 0.000 0.285 108 G HA3 0.691 4.653 3.960 0.004 0.000 0.285 108 G C 0.002 174.890 174.900 -0.019 0.000 1.176 108 G CA -0.330 44.752 45.100 -0.031 0.000 0.852 108 G HN 0.991 nan 8.290 nan 0.000 0.530 109 G N -0.971 107.816 108.800 -0.021 0.000 2.570 109 G HA2 0.572 4.535 3.960 0.004 0.000 0.310 109 G HA3 0.572 4.535 3.960 0.004 0.000 0.310 109 G C -0.189 174.711 174.900 0.001 0.000 1.266 109 G CA 0.224 45.324 45.100 -0.002 0.000 0.825 109 G HN 1.170 nan 8.290 nan 0.000 0.483 110 T N 1.450 116.021 114.554 0.027 0.000 2.784 110 T HA 0.495 4.847 4.350 0.004 0.000 0.291 110 T C -1.928 172.799 174.700 0.045 0.000 0.942 110 T CA -0.787 61.336 62.100 0.038 0.000 1.161 110 T CB 1.072 69.979 68.868 0.065 0.000 0.885 110 T HN 0.403 nan 8.240 nan 0.000 0.534 111 P HA 0.440 nan 4.420 nan 0.000 0.274 111 P C -0.746 176.550 177.300 -0.008 0.000 1.246 111 P CA -0.512 62.543 63.100 -0.075 0.000 0.795 111 P CB 0.505 32.129 31.700 -0.127 0.000 1.006 112 F N -1.939 117.870 119.950 -0.236 0.000 2.668 112 F HA 0.724 5.254 4.527 0.004 0.000 0.309 112 F C -1.555 173.982 175.800 -0.438 0.000 1.117 112 F CA -0.981 56.793 58.000 -0.377 0.000 0.951 112 F CB 1.315 39.908 39.000 -0.678 0.000 1.323 112 F HN 0.435 nan 8.300 nan 0.000 0.451 113 S N 2.033 117.602 115.700 -0.218 0.000 2.537 113 S HA 0.706 5.178 4.470 0.004 0.000 0.271 113 S C -1.875 172.630 174.600 -0.158 0.000 1.148 113 S CA -0.686 57.349 58.200 -0.276 0.000 0.868 113 S CB 1.802 64.869 63.200 -0.223 0.000 1.115 113 S HN 1.282 nan 8.310 nan 0.000 0.461 114 L N 2.377 123.514 121.223 -0.143 0.000 2.502 114 L HA 0.485 4.828 4.340 0.004 0.000 0.249 114 L C -2.742 174.128 176.870 0.001 0.000 1.446 114 L CA -1.466 53.355 54.840 -0.032 0.000 0.887 114 L CB 1.103 43.163 42.059 0.001 0.000 1.126 114 L HN 0.508 nan 8.230 nan 0.000 0.509 115 P HA 0.214 nan 4.420 nan 0.000 0.276 115 P C -0.457 176.864 177.300 0.035 0.000 1.230 115 P CA 0.094 63.199 63.100 0.008 0.000 0.776 115 P CB 1.267 32.962 31.700 -0.007 0.000 0.888 116 I N 2.841 123.439 120.570 0.047 0.000 2.347 116 I HA 0.174 4.347 4.170 0.004 0.000 0.283 116 I C 1.581 177.721 176.117 0.038 0.000 1.058 116 I CA -0.588 60.742 61.300 0.050 0.000 1.202 116 I CB 1.189 39.228 38.000 0.065 0.000 1.386 116 I HN 0.347 nan 8.210 nan 0.000 0.475 117 A N 5.122 127.959 122.820 0.029 0.000 1.972 117 A HA 0.223 4.545 4.320 0.004 0.000 0.219 117 A C 1.171 178.765 177.584 0.016 0.000 1.169 117 A CA 1.430 53.480 52.037 0.021 0.000 0.635 117 A CB 0.021 19.031 19.000 0.017 0.000 0.810 117 A HN 0.713 nan 8.150 nan 0.000 0.446 118 A N -1.989 120.840 122.820 0.014 0.000 2.466 118 A HA 0.636 4.958 4.320 0.004 0.000 0.284 118 A C 0.196 177.779 177.584 -0.003 0.000 1.049 118 A CA 0.262 52.300 52.037 0.002 0.000 0.760 118 A CB 0.270 19.270 19.000 -0.001 0.000 1.274 118 A HN 2.122 nan 8.150 nan 0.000 0.412 119 G N 1.328 110.115 108.800 -0.021 0.000 2.373 119 G HA2 0.477 4.439 3.960 0.004 0.000 0.634 119 G HA3 0.477 4.439 3.960 0.004 0.000 0.634 119 G C -0.881 174.004 174.900 -0.024 0.000 1.267 119 G CA -0.125 44.956 45.100 -0.032 0.000 1.008 119 G HN 1.820 nan 8.290 nan 0.000 0.497 120 K N -1.582 118.807 120.400 -0.019 0.000 2.578 120 K HA 0.747 5.070 4.320 0.004 0.000 0.287 120 K C -0.903 175.717 176.600 0.034 0.000 1.010 120 K CA -1.215 55.084 56.287 0.019 0.000 0.889 120 K CB 1.574 34.064 32.500 -0.017 0.000 1.514 120 K HN 0.603 nan 8.250 nan 0.000 0.424 121 I N 2.209 122.814 120.570 0.059 0.000 2.474 121 I HA 0.024 4.197 4.170 0.004 0.000 0.287 121 I C 0.855 176.950 176.117 -0.038 0.000 1.048 121 I CA -0.097 61.204 61.300 0.003 0.000 1.383 121 I CB 1.585 39.582 38.000 -0.005 0.000 1.412 121 I HN 0.955 nan 8.210 nan 0.000 0.531 122 S N 2.771 118.427 115.700 -0.073 0.000 2.604 122 S HA 0.459 4.932 4.470 0.004 0.000 0.235 122 S C 0.372 174.850 174.600 -0.203 0.000 1.043 122 S CA 0.025 58.175 58.200 -0.083 0.000 0.997 122 S CB 0.870 64.049 63.200 -0.035 0.000 0.956 122 S HN 0.815 nan 8.310 nan 0.000 0.535 123 G N 0.005 108.633 108.800 -0.288 0.000 2.548 123 G HA2 0.622 4.585 3.960 0.004 0.000 0.301 123 G HA3 0.622 4.585 3.960 0.004 0.000 0.301 123 G C -1.959 172.693 174.900 -0.413 0.000 1.349 123 G CA -0.796 44.088 45.100 -0.360 0.000 0.792 123 G HN 0.147 nan 8.290 nan 0.000 0.481 124 F N -0.797 119.293 119.950 0.233 0.000 2.650 124 F HA 0.885 5.414 4.527 0.004 0.000 0.320 124 F C -0.222 175.771 175.800 0.322 0.000 1.091 124 F CA -0.699 57.470 58.000 0.281 0.000 0.962 124 F CB 2.579 41.710 39.000 0.219 0.000 1.363 124 F HN 0.702 nan 8.300 nan 0.000 0.482 125 F N -1.045 118.943 119.950 0.065 0.000 2.807 125 F HA 0.882 5.411 4.527 0.004 0.000 0.316 125 F C -0.464 174.714 175.800 -1.037 0.000 1.162 125 F CA -0.698 56.982 58.000 -0.533 0.000 0.910 125 F CB 1.297 40.135 39.000 -0.270 0.000 1.314 125 F HN 0.909 nan 8.300 nan 0.000 0.454 126 G N 1.228 109.138 108.800 -1.485 0.000 2.403 126 G HA2 0.445 4.407 3.960 0.004 0.000 0.223 126 G HA3 0.445 4.407 3.960 0.004 0.000 0.223 126 G C -2.108 172.368 174.900 -0.706 0.000 1.287 126 G CA -1.142 43.330 45.100 -1.046 0.000 0.982 126 G HN 0.826 nan 8.290 nan 0.000 0.471 127 R N -0.591 119.878 120.500 -0.052 0.000 2.686 127 R HA 0.654 4.996 4.340 0.004 0.000 0.283 127 R C -0.295 176.278 176.300 0.456 0.000 0.978 127 R CA -0.277 55.976 56.100 0.254 0.000 0.897 127 R CB 2.290 32.662 30.300 0.120 0.000 1.192 127 R HN 0.991 nan 8.270 nan 0.000 0.457 128 G N -0.151 108.892 108.800 0.404 0.000 2.574 128 G HA2 0.690 4.652 3.960 0.004 0.000 0.299 128 G HA3 0.690 4.652 3.960 0.004 0.000 0.299 128 G C -0.718 174.275 174.900 0.156 0.000 1.298 128 G CA -0.349 44.898 45.100 0.246 0.000 0.952 128 G HN 0.662 nan 8.290 nan 0.000 0.477 129 G N -0.397 108.466 108.800 0.104 0.000 3.319 129 G HA2 0.250 4.213 3.960 0.004 0.000 0.158 129 G HA3 0.250 4.213 3.960 0.004 0.000 0.158 129 G C 0.786 175.651 174.900 -0.058 0.000 1.205 129 G CA 0.340 45.470 45.100 0.050 0.000 1.252 129 G HN 0.664 nan 8.290 nan 0.000 0.668 130 K N -0.855 119.452 120.400 -0.155 0.000 2.217 130 K HA 0.248 4.571 4.320 0.004 0.000 0.202 130 K C -0.060 176.085 176.600 -0.759 0.000 1.051 130 K CA 0.790 56.765 56.287 -0.521 0.000 0.952 130 K CB -0.076 31.982 32.500 -0.737 0.000 0.736 130 K HN 0.263 nan 8.250 nan 0.000 0.453 131 F N -0.893 119.094 119.950 0.062 0.000 2.849 131 F HA 0.295 4.824 4.527 0.004 0.000 0.341 131 F C -0.702 175.141 175.800 0.072 0.000 1.185 131 F CA -1.357 56.673 58.000 0.050 0.000 1.007 131 F CB 0.258 39.275 39.000 0.027 0.000 1.454 131 F HN -0.377 nan 8.300 nan 0.000 0.518 132 L N 1.782 123.193 121.223 0.313 0.000 2.334 132 L HA 0.311 4.653 4.340 0.004 0.000 0.286 132 L C 0.138 177.146 176.870 0.230 0.000 1.108 132 L CA 0.255 55.242 54.840 0.244 0.000 0.875 132 L CB -0.461 41.730 42.059 0.221 0.000 1.246 132 L HN 0.505 nan 8.230 nan 0.000 0.439 133 D N 2.847 123.385 120.400 0.231 0.000 2.084 133 D HA 0.093 4.735 4.640 0.004 0.000 0.196 133 D C 0.242 176.628 176.300 0.144 0.000 0.985 133 D CA 1.768 55.877 54.000 0.181 0.000 0.826 133 D CB 0.232 41.133 40.800 0.168 0.000 0.978 133 D HN 0.610 nan 8.370 nan 0.000 0.456 134 A N -0.422 122.487 122.820 0.148 0.000 2.549 134 A HA 0.659 4.981 4.320 0.004 0.000 0.297 134 A C -1.509 176.102 177.584 0.046 0.000 1.061 134 A CA -0.544 51.532 52.037 0.065 0.000 0.690 134 A CB 1.315 20.302 19.000 -0.022 0.000 1.287 134 A HN 0.152 nan 8.150 nan 0.000 0.402 135 I N 1.124 121.689 120.570 -0.008 0.000 2.686 135 I HA 0.770 4.942 4.170 0.004 0.000 0.295 135 I C 0.069 176.042 176.117 -0.241 0.000 1.114 135 I CA -0.341 60.936 61.300 -0.038 0.000 1.038 135 I CB 2.252 40.389 38.000 0.228 0.000 1.238 135 I HN 0.926 nan 8.210 nan 0.000 0.420 136 G N 5.285 113.687 108.800 -0.664 0.000 2.798 136 G HA2 0.732 4.695 3.960 0.004 0.000 0.286 136 G HA3 0.732 4.695 3.960 0.004 0.000 0.286 136 G C -1.470 173.129 174.900 -0.501 0.000 1.389 136 G CA -0.496 44.027 45.100 -0.962 0.000 0.894 136 G HN 0.765 nan 8.290 nan 0.000 0.488 137 V N -2.973 116.895 119.914 -0.077 0.000 3.114 137 V HA 0.750 4.872 4.120 0.004 0.000 0.308 137 V C -1.555 174.656 176.094 0.195 0.000 1.168 137 V CA -1.471 60.900 62.300 0.118 0.000 1.015 137 V CB 1.504 33.370 31.823 0.071 0.000 1.050 137 V HN 0.651 nan 8.190 nan 0.000 0.433 138 Y N 2.123 122.436 120.300 0.022 0.000 2.323 138 Y HA 0.785 5.337 4.550 0.004 0.000 0.331 138 Y C 0.221 176.100 175.900 -0.035 0.000 1.092 138 Y CA -0.490 57.605 58.100 -0.009 0.000 1.150 138 Y CB 1.621 40.043 38.460 -0.062 0.000 1.200 138 Y HN 0.574 nan 8.280 nan 0.000 0.472 139 L N 3.125 124.418 121.223 0.117 0.000 2.303 139 L HA 0.722 5.065 4.340 0.004 0.000 0.266 139 L C -0.778 176.123 176.870 0.051 0.000 1.011 139 L CA -0.999 53.881 54.840 0.067 0.000 0.818 139 L CB 2.386 44.475 42.059 0.050 0.000 1.326 139 L HN 0.709 nan 8.230 nan 0.000 0.435 140 E N 0.146 120.356 120.200 0.018 0.000 2.388 140 E HA 0.466 4.819 4.350 0.004 0.000 0.281 140 E C -2.913 173.666 176.600 -0.035 0.000 1.046 140 E CA -1.673 54.725 56.400 -0.004 0.000 0.825 140 E CB 1.625 31.320 29.700 -0.008 0.000 1.243 140 E HN 0.146 nan 8.360 nan 0.000 0.438 141 P HA 0.000 nan 4.420 nan 0.000 0.216 141 P CA 0.000 63.064 63.100 -0.061 0.000 0.800 141 P CB 0.000 31.671 31.700 -0.048 0.000 0.726