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 2vx8_1_B DATA FIRST_RESID 20 DATA SEQUENCE STPEVKPLKS LLGDSAPTLH LNKGMAILFA VVARGTTILA KHAWCGGNFL DATA SEQUENCE EVTEQILAKI PSENNKLTYS HGNYLFHYIC QDRIVYLCIT DDDFERSRAF DATA SEQUENCE SFLNEVKKRF QTTYGSRAQT ALPYAMNSEF SSVLAAQL 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 20 S HA 0.000 nan 4.470 nan 0.000 0.327 20 S C 0.000 174.600 174.600 -0.000 0.000 1.055 20 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 20 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 21 T N 1.582 116.136 114.554 -0.001 0.000 2.933 21 T HA 0.443 4.788 4.350 -0.007 0.000 0.306 21 T C -1.964 172.736 174.700 -0.001 0.000 1.045 21 T CA -0.331 61.769 62.100 -0.001 0.000 1.143 21 T CB -0.979 67.888 68.868 -0.001 0.000 1.003 21 T HN 0.611 nan 8.240 nan 0.000 0.540 22 P HA 0.211 nan 4.420 nan 0.000 0.270 22 P C 0.239 177.538 177.300 -0.001 0.000 1.223 22 P CA -0.572 62.528 63.100 -0.001 0.000 0.785 22 P CB 0.388 32.087 31.700 -0.000 0.000 0.923 23 E N 0.044 120.244 120.200 -0.001 0.000 2.436 23 E HA 0.139 4.485 4.350 -0.007 0.000 0.262 23 E C -0.796 175.803 176.600 -0.002 0.000 1.063 23 E CA -0.308 56.091 56.400 -0.001 0.000 0.944 23 E CB 0.565 30.264 29.700 -0.001 0.000 0.950 23 E HN 0.172 nan 8.360 nan 0.000 0.444 24 V N 3.823 123.736 119.914 -0.002 0.000 2.459 24 V HA 0.442 4.557 4.120 -0.007 0.000 0.295 24 V C -1.038 175.055 176.094 -0.002 0.000 1.029 24 V CA -0.389 61.910 62.300 -0.002 0.000 0.874 24 V CB 1.266 33.088 31.823 -0.003 0.000 0.985 24 V HN 0.611 nan 8.190 nan 0.000 0.438 25 K N 5.881 126.280 120.400 -0.003 0.000 2.395 25 K HA 0.640 4.956 4.320 -0.007 0.000 0.247 25 K C -2.685 173.913 176.600 -0.003 0.000 0.973 25 K CA -1.768 54.517 56.287 -0.003 0.000 0.828 25 K CB 1.862 34.360 32.500 -0.002 0.000 1.272 25 K HN 0.541 nan 8.250 nan 0.000 0.439 26 P HA 0.019 nan 4.420 nan 0.000 0.268 26 P C 0.458 177.755 177.300 -0.005 0.000 1.205 26 P CA -0.412 62.685 63.100 -0.004 0.000 0.771 26 P CB 0.552 32.249 31.700 -0.004 0.000 0.858 27 L N 3.327 124.546 121.223 -0.006 0.000 2.141 27 L HA -0.124 4.212 4.340 -0.007 0.000 0.209 27 L C 1.915 178.781 176.870 -0.006 0.000 1.094 27 L CA 1.817 56.652 54.840 -0.007 0.000 0.763 27 L CB -0.741 41.311 42.059 -0.011 0.000 0.908 27 L HN 0.285 nan 8.230 nan 0.000 0.437 28 K N -0.440 119.956 120.400 -0.006 0.000 2.360 28 K HA -0.147 4.169 4.320 -0.007 0.000 0.201 28 K C 2.119 178.717 176.600 -0.003 0.000 1.046 28 K CA 1.296 57.580 56.287 -0.005 0.000 0.940 28 K CB -0.287 32.211 32.500 -0.004 0.000 0.748 28 K HN 0.643 nan 8.250 nan 0.000 0.465 29 S N 0.666 116.364 115.700 -0.003 0.000 2.447 29 S HA -0.120 4.345 4.470 -0.007 0.000 0.233 29 S C 1.835 176.433 174.600 -0.002 0.000 1.006 29 S CA 0.739 58.938 58.200 -0.003 0.000 0.957 29 S CB -0.075 63.124 63.200 -0.002 0.000 0.773 29 S HN 0.240 nan 8.310 nan 0.000 0.507 30 L N -0.004 121.218 121.223 -0.003 0.000 2.269 30 L HA 0.501 4.837 4.340 -0.007 0.000 0.200 30 L C 1.739 178.608 176.870 -0.003 0.000 1.069 30 L CA 1.214 56.052 54.840 -0.003 0.000 0.804 30 L CB -0.124 41.933 42.059 -0.003 0.000 0.987 30 L HN 0.312 nan 8.230 nan 0.000 0.468 31 L N -0.714 120.507 121.223 -0.004 0.000 2.693 31 L HA 0.492 4.828 4.340 -0.007 0.000 0.235 31 L C 1.067 177.936 176.870 -0.003 0.000 1.127 31 L CA 0.134 54.972 54.840 -0.003 0.000 0.914 31 L CB -0.347 41.709 42.059 -0.005 0.000 1.193 31 L HN 0.405 nan 8.230 nan 0.000 0.502 32 G N 0.689 109.487 108.800 -0.002 0.000 2.642 32 G HA2 -0.279 3.677 3.960 -0.007 0.000 0.231 32 G HA3 -0.279 3.677 3.960 -0.007 0.000 0.231 32 G C 0.024 174.923 174.900 -0.002 0.000 1.338 32 G CA 0.018 45.117 45.100 -0.002 0.000 0.883 32 G HN 0.138 nan 8.290 nan 0.000 0.570 33 D N 0.111 120.510 120.400 -0.000 0.000 2.317 33 D HA 0.077 4.712 4.640 -0.007 0.000 0.211 33 D C 2.441 178.741 176.300 0.001 0.000 0.966 33 D CA 1.284 55.284 54.000 0.000 0.000 0.876 33 D CB -0.108 40.693 40.800 0.001 0.000 0.927 33 D HN 0.302 nan 8.370 nan 0.000 0.519 34 S N 0.428 116.129 115.700 0.001 0.000 2.671 34 S HA 0.224 4.690 4.470 -0.007 0.000 0.220 34 S C 0.912 175.511 174.600 -0.001 0.000 0.951 34 S CA -0.343 57.859 58.200 0.002 0.000 0.932 34 S CB 0.120 63.321 63.200 0.003 0.000 0.777 34 S HN 0.272 nan 8.310 nan 0.000 0.508 35 A N 4.144 126.961 122.820 -0.004 0.000 2.598 35 A HA 0.251 4.567 4.320 -0.007 0.000 0.239 35 A C -1.366 176.209 177.584 -0.014 0.000 1.032 35 A CA -0.645 51.386 52.037 -0.009 0.000 0.760 35 A CB -0.305 18.688 19.000 -0.011 0.000 0.946 35 A HN 0.243 nan 8.150 nan 0.000 0.512 36 P HA 0.316 nan 4.420 nan 0.000 0.274 36 P C -0.418 176.843 177.300 -0.066 0.000 1.256 36 P CA -0.069 63.014 63.100 -0.029 0.000 0.795 36 P CB 0.723 32.407 31.700 -0.026 0.000 1.038 37 T N 0.987 115.470 114.554 -0.118 0.000 2.861 37 T HA 0.409 4.755 4.350 -0.007 0.000 0.287 37 T C 0.102 174.537 174.700 -0.441 0.000 1.003 37 T CA -0.549 61.410 62.100 -0.234 0.000 0.977 37 T CB 0.704 69.434 68.868 -0.230 0.000 0.996 37 T HN 0.193 nan 8.240 nan 0.000 0.448 38 L N 3.420 124.435 121.223 -0.347 0.000 2.410 38 L HA 0.292 4.627 4.340 -0.007 0.000 0.273 38 L C -0.007 176.561 176.870 -0.504 0.000 1.152 38 L CA -0.129 54.515 54.840 -0.326 0.000 0.855 38 L CB 0.068 42.026 42.059 -0.168 0.000 1.129 38 L HN 0.714 nan 8.230 nan 0.000 0.463 39 H N 3.983 123.001 119.070 -0.086 0.000 2.725 39 H HA 0.426 4.981 4.556 -0.002 0.000 0.283 39 H C -0.607 174.606 175.328 -0.192 0.000 1.110 39 H CA -0.536 55.442 56.048 -0.117 0.000 1.289 39 H CB 0.762 30.476 29.762 -0.080 0.000 1.400 39 H HN 0.383 nan 8.280 nan 0.000 0.493 40 L N 1.762 122.827 121.223 -0.263 0.000 2.379 40 L HA 0.232 4.567 4.340 -0.007 0.000 0.269 40 L C 0.820 177.391 176.870 -0.498 0.000 1.084 40 L CA -0.836 53.712 54.840 -0.487 0.000 0.802 40 L CB 0.647 42.166 42.059 -0.901 0.000 1.175 40 L HN 0.771 nan 8.230 nan 0.000 0.448 41 N N 1.264 119.762 118.700 -0.338 0.000 2.738 41 N HA -0.231 4.504 4.740 -0.007 0.000 0.249 41 N C -0.017 175.437 175.510 -0.093 0.000 1.047 41 N CA 0.797 53.747 53.050 -0.167 0.000 0.707 41 N CB -0.712 37.675 38.487 -0.167 0.000 0.937 41 N HN 0.694 nan 8.380 nan 0.000 0.545 42 K N -1.364 119.001 120.400 -0.057 0.000 3.069 42 K HA -0.145 4.170 4.320 -0.007 0.000 0.267 42 K C 0.921 177.483 176.600 -0.064 0.000 1.082 42 K CA 1.763 58.031 56.287 -0.032 0.000 0.782 42 K CB -1.652 30.859 32.500 0.017 0.000 1.230 42 K HN 1.212 nan 8.250 nan 0.000 0.488 43 G N -1.149 107.605 108.800 -0.077 0.000 2.143 43 G HA2 -0.317 3.639 3.960 -0.007 0.000 0.248 43 G HA3 -0.317 3.639 3.960 -0.007 0.000 0.248 43 G C -0.066 174.796 174.900 -0.063 0.000 0.991 43 G CA 0.534 45.598 45.100 -0.060 0.000 0.689 43 G HN 0.407 nan 8.290 nan 0.000 0.522 44 M N -0.624 118.925 119.600 -0.086 0.000 2.550 44 M HA 0.782 5.258 4.480 -0.007 0.000 0.292 44 M C 0.639 176.931 176.300 -0.013 0.000 1.221 44 M CA -0.146 55.094 55.300 -0.100 0.000 0.873 44 M CB 1.555 34.041 32.600 -0.191 0.000 1.727 44 M HN 0.592 nan 8.290 nan 0.000 0.459 45 A N 3.486 126.296 122.820 -0.016 0.000 2.147 45 A HA 0.345 4.660 4.320 -0.007 0.000 0.211 45 A C 0.684 178.224 177.584 -0.074 0.000 1.160 45 A CA 0.100 52.187 52.037 0.082 0.000 0.781 45 A CB -0.313 18.701 19.000 0.023 0.000 0.842 45 A HN 0.723 nan 8.150 nan 0.000 0.475 46 I N 1.082 121.459 120.570 -0.321 0.000 2.452 46 I HA 0.050 4.216 4.170 -0.007 0.000 0.287 46 I C 0.777 176.625 176.117 -0.448 0.000 1.079 46 I CA 0.044 61.053 61.300 -0.485 0.000 1.387 46 I CB 1.176 38.629 38.000 -0.912 0.000 1.404 46 I HN 0.216 nan 8.210 nan 0.000 0.522 47 L N 6.774 127.896 121.223 -0.168 0.000 2.513 47 L HA 0.325 4.660 4.340 -0.007 0.000 0.222 47 L C -0.030 176.889 176.870 0.081 0.000 1.096 47 L CA 0.225 55.075 54.840 0.018 0.000 0.857 47 L CB 0.084 42.146 42.059 0.005 0.000 1.026 47 L HN 0.464 nan 8.230 nan 0.000 0.469 48 F N 0.257 120.112 119.950 -0.158 0.000 2.669 48 F HA 0.632 5.154 4.527 -0.008 0.000 0.315 48 F C -1.478 174.388 175.800 0.110 0.000 1.109 48 F CA -0.780 57.127 58.000 -0.155 0.000 1.028 48 F CB 1.111 39.573 39.000 -0.897 0.000 1.287 48 F HN -0.269 nan 8.300 nan 0.000 0.452 49 A N 4.345 127.038 122.820 -0.211 0.000 2.486 49 A HA 0.876 5.192 4.320 -0.007 0.000 0.300 49 A C -1.738 175.632 177.584 -0.356 0.000 1.048 49 A CA -0.328 51.690 52.037 -0.031 0.000 0.696 49 A CB 1.714 20.988 19.000 0.457 0.000 1.278 49 A HN 1.584 nan 8.150 nan 0.000 0.405 50 V N -0.780 119.035 119.914 -0.166 0.000 3.007 50 V HA 0.888 5.004 4.120 -0.007 0.000 0.311 50 V C -0.807 175.211 176.094 -0.127 0.000 1.120 50 V CA -0.853 61.351 62.300 -0.161 0.000 0.980 50 V CB 1.478 33.224 31.823 -0.129 0.000 1.033 50 V HN 0.813 nan 8.190 nan 0.000 0.429 51 V N 2.371 122.142 119.914 -0.238 0.000 2.417 51 V HA 0.937 5.053 4.120 -0.007 0.000 0.291 51 V C 0.467 176.293 176.094 -0.445 0.000 1.024 51 V CA 0.306 62.297 62.300 -0.516 0.000 0.861 51 V CB 0.971 32.227 31.823 -0.945 0.000 0.985 51 V HN 1.502 nan 8.190 nan 0.000 0.436 52 A N 4.934 127.487 122.820 -0.446 0.000 2.498 52 A HA 0.913 5.229 4.320 -0.007 0.000 0.298 52 A C -0.673 176.728 177.584 -0.304 0.000 1.075 52 A CA -0.894 50.952 52.037 -0.319 0.000 0.714 52 A CB 1.921 20.785 19.000 -0.226 0.000 1.299 52 A HN 0.763 nan 8.150 nan 0.000 0.407 53 R N 1.249 121.617 120.500 -0.221 0.000 2.409 53 R HA 0.514 4.850 4.340 -0.007 0.000 0.313 53 R C 0.857 177.080 176.300 -0.128 0.000 0.953 53 R CA 0.669 56.670 56.100 -0.164 0.000 0.849 53 R CB 0.950 31.173 30.300 -0.128 0.000 1.171 53 R HN 2.068 nan 8.270 nan 0.000 0.458 54 G N 2.421 111.154 108.800 -0.112 0.000 2.660 54 G HA2 -0.480 3.476 3.960 -0.007 0.000 0.321 54 G HA3 -0.480 3.476 3.960 -0.007 0.000 0.321 54 G C 0.688 175.524 174.900 -0.105 0.000 1.246 54 G CA 1.062 46.105 45.100 -0.095 0.000 1.000 54 G HN 0.727 nan 8.290 nan 0.000 0.550 55 T N -1.898 112.603 114.554 -0.089 0.000 3.086 55 T HA 0.434 4.780 4.350 -0.007 0.000 0.250 55 T C 0.827 175.469 174.700 -0.098 0.000 1.074 55 T CA 1.319 63.368 62.100 -0.085 0.000 0.988 55 T CB 0.024 68.853 68.868 -0.064 0.000 0.988 55 T HN 0.724 nan 8.240 nan 0.000 0.530 56 T N 3.117 117.598 114.554 -0.122 0.000 2.728 56 T HA 0.503 4.848 4.350 -0.007 0.000 0.296 56 T C 0.078 174.638 174.700 -0.233 0.000 0.940 56 T CA -0.493 61.510 62.100 -0.161 0.000 1.013 56 T CB 0.580 69.365 68.868 -0.139 0.000 0.912 56 T HN 0.319 nan 8.240 nan 0.000 0.484 57 I N 4.171 124.547 120.570 -0.324 0.000 2.396 57 I HA 0.148 4.313 4.170 -0.007 0.000 0.289 57 I C 1.191 176.975 176.117 -0.556 0.000 1.056 57 I CA -0.249 60.808 61.300 -0.406 0.000 1.365 57 I CB 1.006 38.767 38.000 -0.398 0.000 1.407 57 I HN 0.617 nan 8.210 nan 0.000 0.509 58 L N 6.299 127.299 121.223 -0.371 0.000 2.249 58 L HA 0.347 4.682 4.340 -0.007 0.000 0.207 58 L C 0.840 177.623 176.870 -0.145 0.000 1.090 58 L CA 0.278 54.958 54.840 -0.267 0.000 0.802 58 L CB -0.166 41.775 42.059 -0.198 0.000 0.947 58 L HN 0.707 nan 8.230 nan 0.000 0.453 59 A N 0.463 123.211 122.820 -0.121 0.000 2.594 59 A HA 0.672 4.988 4.320 -0.007 0.000 0.295 59 A C -1.288 176.331 177.584 0.059 0.000 1.071 59 A CA -0.577 51.511 52.037 0.084 0.000 0.685 59 A CB 1.745 20.893 19.000 0.247 0.000 1.285 59 A HN 0.103 nan 8.150 nan 0.000 0.405 60 K N 0.728 121.204 120.400 0.126 0.000 2.556 60 K HA 0.747 5.062 4.320 -0.007 0.000 0.274 60 K C -1.709 174.902 176.600 0.018 0.000 0.966 60 K CA -0.764 55.516 56.287 -0.011 0.000 0.865 60 K CB 1.914 34.440 32.500 0.044 0.000 1.444 60 K HN 0.958 nan 8.250 nan 0.000 0.433 61 H N 0.087 118.996 119.070 -0.269 0.000 3.026 61 H HA 0.591 5.143 4.556 -0.008 0.000 0.352 61 H C -2.006 173.139 175.328 -0.305 0.000 1.090 61 H CA -0.045 55.813 56.048 -0.317 0.000 1.268 61 H CB 2.183 31.656 29.762 -0.481 0.000 1.816 61 H HN 0.945 nan 8.280 nan 0.000 0.518 62 A N 3.800 126.230 122.820 -0.649 0.000 2.330 62 A HA 0.283 4.599 4.320 -0.007 0.000 0.327 62 A C -0.087 177.218 177.584 -0.465 0.000 1.155 62 A CA -0.760 51.176 52.037 -0.168 0.000 0.803 62 A CB 0.655 19.815 19.000 0.267 0.000 1.208 62 A HN 0.894 nan 8.150 nan 0.000 0.477 63 W N 1.043 122.296 121.300 -0.080 0.000 2.996 63 W HA 0.201 4.859 4.660 -0.005 0.000 0.270 63 W C 0.496 177.069 176.519 0.091 0.000 1.280 63 W CA 0.526 57.883 57.345 0.020 0.000 1.549 63 W CB 0.460 29.963 29.460 0.071 0.000 1.079 63 W HN 0.968 nan 8.180 nan 0.000 0.629 64 C N -1.927 117.591 119.300 0.364 0.000 3.323 64 C HA 0.831 5.287 4.460 -0.007 0.000 0.324 64 C C 0.621 175.817 174.990 0.343 0.000 1.428 64 C CA -0.735 58.464 59.018 0.303 0.000 1.368 64 C CB 0.653 28.584 27.740 0.317 0.000 1.731 64 C HN 0.118 nan 8.230 nan 0.000 0.455 65 G N -0.025 108.892 108.800 0.195 0.000 2.406 65 G HA2 0.586 4.541 3.960 -0.007 0.000 0.251 65 G HA3 0.586 4.541 3.960 -0.007 0.000 0.251 65 G C 0.148 175.010 174.900 -0.064 0.000 1.271 65 G CA 0.470 45.620 45.100 0.085 0.000 0.859 65 G HN 2.055 nan 8.290 nan 0.000 0.540 66 G N 0.931 109.507 108.800 -0.373 0.000 2.489 66 G HA2 0.389 4.345 3.960 -0.007 0.000 0.291 66 G HA3 0.389 4.345 3.960 -0.007 0.000 0.291 66 G C -0.508 173.820 174.900 -0.954 0.000 1.487 66 G CA -0.806 43.679 45.100 -1.025 0.000 0.795 66 G HN 0.820 nan 8.290 nan 0.000 0.513 67 N N 0.641 118.865 118.700 -0.794 0.000 3.209 67 N HA 0.197 4.932 4.740 -0.007 0.000 0.309 67 N C 0.511 175.736 175.510 -0.476 0.000 1.384 67 N CA -0.778 51.985 53.050 -0.478 0.000 1.173 67 N CB -0.166 38.154 38.487 -0.278 0.000 1.460 67 N HN 0.389 nan 8.380 nan 0.000 0.534 68 F N 0.251 119.955 119.950 -0.411 0.000 2.146 68 F HA -0.001 4.520 4.527 -0.010 0.000 0.298 68 F C 2.107 177.607 175.800 -0.501 0.000 1.096 68 F CA 0.446 58.035 58.000 -0.683 0.000 1.275 68 F CB -0.029 37.981 39.000 -1.650 0.000 1.008 68 F HN 0.130 nan 8.300 nan 0.000 0.480 69 L N 0.279 121.406 121.223 -0.159 0.000 1.990 69 L HA -0.289 4.046 4.340 -0.007 0.000 0.213 69 L C 2.558 179.446 176.870 0.029 0.000 1.072 69 L CA 1.970 56.839 54.840 0.048 0.000 0.755 69 L CB -0.707 41.424 42.059 0.119 0.000 0.889 69 L HN 0.211 nan 8.230 nan 0.000 0.432 70 E N -0.310 119.876 120.200 -0.024 0.000 2.058 70 E HA -0.262 4.083 4.350 -0.007 0.000 0.194 70 E C 2.218 178.791 176.600 -0.045 0.000 0.997 70 E CA 1.861 58.241 56.400 -0.033 0.000 0.801 70 E CB -0.064 29.604 29.700 -0.054 0.000 0.746 70 E HN 0.258 nan 8.360 nan 0.000 0.450 71 V N 0.142 120.025 119.914 -0.053 0.000 2.488 71 V HA -0.165 3.951 4.120 -0.007 0.000 0.246 71 V C 2.011 178.058 176.094 -0.078 0.000 1.046 71 V CA 2.286 64.530 62.300 -0.092 0.000 1.053 71 V CB -0.427 31.344 31.823 -0.087 0.000 0.679 71 V HN 0.426 nan 8.190 nan 0.000 0.458 72 T N 0.192 114.767 114.554 0.035 0.000 2.684 72 T HA -0.174 4.172 4.350 -0.007 0.000 0.267 72 T C 1.798 176.510 174.700 0.019 0.000 1.036 72 T CA 1.809 63.970 62.100 0.102 0.000 1.148 72 T CB -0.281 68.756 68.868 0.282 0.000 0.863 72 T HN 0.538 nan 8.240 nan 0.000 0.436 73 E N 1.350 121.557 120.200 0.012 0.000 2.110 73 E HA -0.125 4.220 4.350 -0.007 0.000 0.193 73 E C 2.425 178.984 176.600 -0.067 0.000 0.988 73 E CA 0.933 57.320 56.400 -0.021 0.000 0.804 73 E CB -0.284 29.411 29.700 -0.008 0.000 0.745 73 E HN 0.625 nan 8.360 nan 0.000 0.458 74 Q N 0.144 119.891 119.800 -0.089 0.000 2.096 74 Q HA -0.139 4.196 4.340 -0.007 0.000 0.204 74 Q C 2.374 178.276 176.000 -0.164 0.000 0.982 74 Q CA 1.095 56.823 55.803 -0.126 0.000 0.850 74 Q CB -0.170 28.477 28.738 -0.152 0.000 0.901 74 Q HN 0.311 nan 8.270 nan 0.000 0.422 75 I N 0.382 120.835 120.570 -0.195 0.000 2.252 75 I HA -0.267 3.899 4.170 -0.007 0.000 0.245 75 I C 2.078 178.077 176.117 -0.197 0.000 1.102 75 I CA 0.899 62.052 61.300 -0.245 0.000 1.385 75 I CB -0.117 37.720 38.000 -0.271 0.000 1.064 75 I HN 0.164 nan 8.210 nan 0.000 0.414 76 L N 0.365 121.498 121.223 -0.150 0.000 2.191 76 L HA -0.176 4.160 4.340 -0.007 0.000 0.212 76 L C 2.622 179.415 176.870 -0.128 0.000 1.103 76 L CA 1.104 55.855 54.840 -0.149 0.000 0.769 76 L CB -0.614 41.379 42.059 -0.111 0.000 0.908 76 L HN 0.247 nan 8.230 nan 0.000 0.438 77 A N -0.933 121.820 122.820 -0.112 0.000 2.072 77 A HA -0.058 4.258 4.320 -0.007 0.000 0.216 77 A C 2.204 179.735 177.584 -0.089 0.000 1.156 77 A CA 0.868 52.851 52.037 -0.090 0.000 0.701 77 A CB -0.026 18.928 19.000 -0.077 0.000 0.816 77 A HN 0.133 nan 8.150 nan 0.000 0.458 78 K N -0.039 120.294 120.400 -0.110 0.000 2.352 78 K HA 0.200 4.515 4.320 -0.007 0.000 0.194 78 K C 0.811 177.367 176.600 -0.073 0.000 1.038 78 K CA 0.094 56.324 56.287 -0.095 0.000 1.023 78 K CB -0.167 32.257 32.500 -0.127 0.000 0.840 78 K HN 0.765 nan 8.250 nan 0.000 0.519 79 I N 1.115 121.628 120.570 -0.095 0.000 2.581 79 I HA 0.261 4.426 4.170 -0.007 0.000 0.288 79 I C -2.128 173.977 176.117 -0.020 0.000 1.047 79 I CA -2.083 59.188 61.300 -0.047 0.000 1.374 79 I CB 0.202 38.117 38.000 -0.142 0.000 1.423 79 I HN -0.210 nan 8.210 nan 0.000 0.549 80 P HA 0.060 nan 4.420 nan 0.000 0.269 80 P C 0.276 177.597 177.300 0.035 0.000 1.217 80 P CA -0.295 62.830 63.100 0.042 0.000 0.783 80 P CB 0.683 32.430 31.700 0.078 0.000 0.898 81 S N -1.112 114.602 115.700 0.024 0.000 2.548 81 S HA 0.006 4.472 4.470 -0.007 0.000 0.215 81 S C 0.394 175.022 174.600 0.047 0.000 0.976 81 S CA -0.301 57.912 58.200 0.022 0.000 0.908 81 S CB -0.578 62.624 63.200 0.004 0.000 0.781 81 S HN 0.554 nan 8.310 nan 0.000 0.519 82 E N 2.446 122.681 120.200 0.059 0.000 2.404 82 E HA 0.188 4.533 4.350 -0.007 0.000 0.261 82 E C -0.530 176.125 176.600 0.092 0.000 1.074 82 E CA -0.738 55.701 56.400 0.065 0.000 0.917 82 E CB 0.072 29.807 29.700 0.059 0.000 0.965 82 E HN 0.100 nan 8.360 nan 0.000 0.433 83 N N 2.193 120.945 118.700 0.086 0.000 2.293 83 N HA 0.006 4.741 4.740 -0.007 0.000 0.253 83 N C -0.626 174.948 175.510 0.107 0.000 1.248 83 N CA 0.659 53.770 53.050 0.101 0.000 0.845 83 N CB 0.058 38.591 38.487 0.076 0.000 1.073 83 N HN 0.485 nan 8.380 nan 0.000 0.464 84 N N 0.560 119.341 118.700 0.134 0.000 3.533 84 N HA 0.329 5.064 4.740 -0.007 0.000 0.229 84 N C -1.955 173.587 175.510 0.053 0.000 1.418 84 N CA -0.512 52.594 53.050 0.094 0.000 0.880 84 N CB 1.043 39.608 38.487 0.129 0.000 1.415 84 N HN 0.379 nan 8.380 nan 0.000 0.491 85 K N 0.729 121.083 120.400 -0.077 0.000 2.501 85 K HA 0.738 5.054 4.320 -0.007 0.000 0.252 85 K C -1.616 174.809 176.600 -0.291 0.000 0.934 85 K CA -0.664 55.510 56.287 -0.187 0.000 0.797 85 K CB 2.450 34.829 32.500 -0.202 0.000 1.270 85 K HN 0.378 nan 8.250 nan 0.000 0.431 86 L N 0.516 121.506 121.223 -0.389 0.000 2.710 86 L HA 0.466 4.801 4.340 -0.007 0.000 0.260 86 L C -1.575 175.245 176.870 -0.083 0.000 0.993 86 L CA -0.077 54.575 54.840 -0.313 0.000 0.877 86 L CB 2.772 44.605 42.059 -0.377 0.000 1.461 86 L HN 0.656 nan 8.230 nan 0.000 0.413 87 T N 1.865 116.392 114.554 -0.046 0.000 2.848 87 T HA 0.619 4.964 4.350 -0.007 0.000 0.285 87 T C -1.425 173.176 174.700 -0.165 0.000 0.995 87 T CA -0.198 61.950 62.100 0.080 0.000 0.970 87 T CB 0.784 69.810 68.868 0.264 0.000 0.976 87 T HN 0.253 nan 8.240 nan 0.000 0.441 88 Y N 1.816 122.241 120.300 0.208 0.000 2.360 88 Y HA 0.521 5.066 4.550 -0.009 0.000 0.337 88 Y C 0.898 176.955 175.900 0.261 0.000 1.039 88 Y CA -0.813 57.407 58.100 0.201 0.000 1.109 88 Y CB 1.516 40.071 38.460 0.158 0.000 1.201 88 Y HN 0.631 nan 8.280 nan 0.000 0.458 89 S N 2.935 118.853 115.700 0.363 0.000 2.475 89 S HA 0.509 4.974 4.470 -0.007 0.000 0.298 89 S C -1.218 173.627 174.600 0.408 0.000 1.119 89 S CA -0.591 57.795 58.200 0.310 0.000 1.085 89 S CB 1.265 64.566 63.200 0.168 0.000 1.028 89 S HN 0.854 nan 8.310 nan 0.000 0.489 90 H N 0.915 120.177 119.070 0.320 0.000 2.966 90 H HA 0.436 4.991 4.556 -0.003 0.000 0.347 90 H C 0.895 176.361 175.328 0.230 0.000 1.048 90 H CA 0.372 56.581 56.048 0.269 0.000 1.295 90 H CB 1.042 31.002 29.762 0.329 0.000 1.744 90 H HN 1.134 nan 8.280 nan 0.000 0.513 91 G N 4.673 113.283 108.800 -0.317 0.000 2.629 91 G HA2 -0.446 3.510 3.960 -0.007 0.000 0.313 91 G HA3 -0.446 3.510 3.960 -0.007 0.000 0.313 91 G C 0.805 175.590 174.900 -0.191 0.000 1.217 91 G CA 0.944 45.903 45.100 -0.236 0.000 0.994 91 G HN 0.599 nan 8.290 nan 0.000 0.549 92 N N 0.372 118.853 118.700 -0.366 0.000 2.314 92 N HA 0.310 5.045 4.740 -0.007 0.000 0.200 92 N C -0.433 174.569 175.510 -0.846 0.000 1.135 92 N CA 0.187 52.861 53.050 -0.628 0.000 0.835 92 N CB -0.003 38.018 38.487 -0.777 0.000 0.989 92 N HN 0.487 nan 8.380 nan 0.000 0.478 93 Y N -0.724 119.547 120.300 -0.047 0.000 2.562 93 Y HA 0.538 5.091 4.550 0.005 0.000 0.343 93 Y C -0.239 175.607 175.900 -0.090 0.000 1.025 93 Y CA -0.970 57.054 58.100 -0.126 0.000 1.082 93 Y CB 1.542 39.883 38.460 -0.199 0.000 1.264 93 Y HN -0.273 nan 8.280 nan 0.000 0.478 94 L N 2.392 123.571 121.223 -0.073 0.000 2.365 94 L HA 0.515 4.850 4.340 -0.007 0.000 0.273 94 L C -1.499 175.117 176.870 -0.423 0.000 1.000 94 L CA -0.636 54.105 54.840 -0.165 0.000 0.819 94 L CB 1.681 43.584 42.059 -0.260 0.000 1.284 94 L HN 0.523 nan 8.230 nan 0.000 0.418 95 F N 1.912 121.777 119.950 -0.142 0.000 2.332 95 F HA 0.387 4.910 4.527 -0.007 0.000 0.368 95 F C 0.385 176.176 175.800 -0.014 0.000 1.110 95 F CA -0.572 57.426 58.000 -0.003 0.000 1.087 95 F CB 0.696 39.809 39.000 0.189 0.000 1.235 95 F HN 0.358 nan 8.300 nan 0.000 0.470 96 H N 3.890 123.117 119.070 0.263 0.000 2.457 96 H HA 0.407 4.958 4.556 -0.009 0.000 0.335 96 H C -1.000 174.463 175.328 0.225 0.000 1.115 96 H CA -0.672 55.436 56.048 0.100 0.000 1.219 96 H CB 1.877 31.375 29.762 -0.439 0.000 1.471 96 H HN 0.706 nan 8.280 nan 0.000 0.491 97 Y N -0.204 120.306 120.300 0.350 0.000 2.571 97 Y HA 0.600 5.145 4.550 -0.008 0.000 0.341 97 Y C -1.624 174.520 175.900 0.406 0.000 1.076 97 Y CA -1.253 57.032 58.100 0.309 0.000 1.029 97 Y CB 1.153 39.767 38.460 0.258 0.000 1.308 97 Y HN 0.382 nan 8.280 nan 0.000 0.461 98 I N 3.182 124.053 120.570 0.500 0.000 2.378 98 I HA 0.399 4.565 4.170 -0.007 0.000 0.291 98 I C -0.834 175.604 176.117 0.535 0.000 0.992 98 I CA -0.833 60.727 61.300 0.433 0.000 1.154 98 I CB 1.574 39.786 38.000 0.353 0.000 1.315 98 I HN 0.849 nan 8.210 nan 0.000 0.448 99 C N 6.303 125.883 119.300 0.467 0.000 2.303 99 C HA 0.607 5.063 4.460 -0.007 0.000 0.326 99 C C -0.292 174.843 174.990 0.242 0.000 1.285 99 C CA -0.100 59.112 59.018 0.323 0.000 1.675 99 C CB 0.457 28.367 27.740 0.283 0.000 2.289 99 C HN 0.881 nan 8.230 nan 0.000 0.512 100 Q N 4.187 124.130 119.800 0.237 0.000 2.263 100 Q HA 0.348 4.684 4.340 -0.007 0.000 0.266 100 Q C -0.650 175.445 176.000 0.159 0.000 1.002 100 Q CA -0.100 55.818 55.803 0.191 0.000 0.790 100 Q CB 0.899 29.761 28.738 0.207 0.000 1.272 100 Q HN 0.815 nan 8.270 nan 0.000 0.435 101 D N 4.418 124.881 120.400 0.106 0.000 2.699 101 D HA -0.232 4.403 4.640 -0.007 0.000 0.239 101 D C -0.257 176.076 176.300 0.055 0.000 1.136 101 D CA 1.385 55.431 54.000 0.077 0.000 0.668 101 D CB -0.591 40.261 40.800 0.086 0.000 1.060 101 D HN 0.995 nan 8.370 nan 0.000 0.429 102 R N -2.537 117.989 120.500 0.043 0.000 3.943 102 R HA -0.226 4.110 4.340 -0.007 0.000 0.459 102 R C 0.568 176.846 176.300 -0.037 0.000 0.939 102 R CA 1.410 57.514 56.100 0.008 0.000 1.515 102 R CB -1.450 28.849 30.300 -0.002 0.000 2.164 102 R HN 0.374 nan 8.270 nan 0.000 0.516 103 I N 2.631 123.176 120.570 -0.041 0.000 2.371 103 I HA 0.201 4.367 4.170 -0.007 0.000 0.290 103 I C 0.861 176.803 176.117 -0.292 0.000 1.028 103 I CA -0.405 60.778 61.300 -0.195 0.000 1.345 103 I CB 1.191 39.072 38.000 -0.198 0.000 1.407 103 I HN -0.175 nan 8.210 nan 0.000 0.501 104 V N 8.002 127.666 119.914 -0.416 0.000 2.394 104 V HA 0.300 4.416 4.120 -0.007 0.000 0.282 104 V C -0.701 175.089 176.094 -0.507 0.000 1.031 104 V CA -0.624 61.510 62.300 -0.277 0.000 0.881 104 V CB 1.119 32.826 31.823 -0.192 0.000 0.982 104 V HN 0.415 nan 8.190 nan 0.000 0.451 105 Y N 5.419 125.748 120.300 0.050 0.000 2.334 105 Y HA 0.713 5.258 4.550 -0.008 0.000 0.336 105 Y C -0.158 175.822 175.900 0.134 0.000 0.960 105 Y CA -0.532 57.582 58.100 0.024 0.000 1.164 105 Y CB 1.604 40.062 38.460 -0.004 0.000 1.155 105 Y HN 0.530 nan 8.280 nan 0.000 0.478 106 L N 5.109 126.461 121.223 0.216 0.000 2.408 106 L HA 0.884 5.220 4.340 -0.007 0.000 0.268 106 L C -1.037 175.983 176.870 0.249 0.000 0.986 106 L CA -0.540 54.461 54.840 0.268 0.000 0.820 106 L CB 1.248 43.454 42.059 0.246 0.000 1.303 106 L HN 0.927 nan 8.230 nan 0.000 0.411 107 C N 2.821 122.282 119.300 0.268 0.000 2.994 107 C HA 0.708 5.164 4.460 -0.007 0.000 0.305 107 C C -0.653 174.432 174.990 0.159 0.000 1.251 107 C CA -1.009 58.141 59.018 0.220 0.000 1.478 107 C CB 0.912 28.789 27.740 0.229 0.000 1.922 107 C HN 0.746 nan 8.230 nan 0.000 0.472 108 I N 2.952 123.545 120.570 0.039 0.000 2.406 108 I HA 0.557 4.723 4.170 -0.007 0.000 0.290 108 I C 0.482 176.526 176.117 -0.121 0.000 0.999 108 I CA -0.008 61.190 61.300 -0.171 0.000 1.124 108 I CB 2.260 40.065 38.000 -0.325 0.000 1.289 108 I HN 0.943 nan 8.210 nan 0.000 0.441 109 T N 0.509 115.011 114.554 -0.087 0.000 2.888 109 T HA 0.356 4.701 4.350 -0.007 0.000 0.284 109 T C -0.675 174.007 174.700 -0.029 0.000 1.017 109 T CA -0.873 61.211 62.100 -0.027 0.000 1.022 109 T CB 2.267 71.184 68.868 0.083 0.000 1.013 109 T HN 0.444 nan 8.240 nan 0.000 0.465 110 D N 1.212 121.522 120.400 -0.151 0.000 2.274 110 D HA 0.170 4.806 4.640 -0.007 0.000 0.239 110 D C 0.185 176.239 176.300 -0.410 0.000 1.104 110 D CA -0.389 53.365 54.000 -0.409 0.000 0.840 110 D CB 1.409 41.578 40.800 -1.052 0.000 1.100 110 D HN 0.452 nan 8.370 nan 0.000 0.477 111 D N 2.412 122.592 120.400 -0.367 0.000 2.263 111 D HA -0.125 4.510 4.640 -0.007 0.000 0.208 111 D C 0.893 177.104 176.300 -0.149 0.000 0.971 111 D CA 0.748 54.627 54.000 -0.202 0.000 0.867 111 D CB 0.325 41.013 40.800 -0.187 0.000 0.929 111 D HN 0.512 nan 8.370 nan 0.000 0.492 112 D N -0.485 119.785 120.400 -0.217 0.000 2.277 112 D HA -0.047 4.588 4.640 -0.007 0.000 0.208 112 D C 0.627 177.051 176.300 0.207 0.000 0.962 112 D CA 0.370 54.354 54.000 -0.027 0.000 0.865 112 D CB 0.173 40.971 40.800 -0.003 0.000 0.939 112 D HN 0.112 nan 8.370 nan 0.000 0.510 113 F N 1.344 121.279 119.950 -0.026 0.000 2.375 113 F HA 0.288 4.805 4.527 -0.018 0.000 0.317 113 F C 1.187 176.976 175.800 -0.019 0.000 1.124 113 F CA -1.607 56.383 58.000 -0.017 0.000 1.050 113 F CB -0.064 38.923 39.000 -0.021 0.000 1.314 113 F HN -0.318 nan 8.300 nan 0.000 0.511 114 E N 0.044 120.368 120.200 0.207 0.000 2.373 114 E HA 0.140 4.485 4.350 -0.007 0.000 0.267 114 E C -0.268 176.369 176.600 0.062 0.000 1.032 114 E CA -0.585 55.875 56.400 0.100 0.000 0.889 114 E CB 0.492 30.234 29.700 0.070 0.000 0.984 114 E HN 0.221 nan 8.360 nan 0.000 0.425 115 R N 1.831 122.352 120.500 0.036 0.000 2.486 115 R HA -0.065 4.271 4.340 -0.007 0.000 0.304 115 R C -1.029 175.258 176.300 -0.023 0.000 0.913 115 R CA 0.646 56.752 56.100 0.010 0.000 1.124 115 R CB -0.046 30.260 30.300 0.009 0.000 0.891 115 R HN 0.287 nan 8.270 nan 0.000 0.410 116 S N 4.014 119.683 115.700 -0.052 0.000 2.509 116 S HA 0.436 4.901 4.470 -0.007 0.000 0.297 116 S C -0.524 174.018 174.600 -0.096 0.000 1.118 116 S CA -0.875 57.262 58.200 -0.104 0.000 1.074 116 S CB 1.305 64.390 63.200 -0.191 0.000 1.038 116 S HN 0.543 nan 8.310 nan 0.000 0.498 117 R N 2.028 122.485 120.500 -0.072 0.000 2.891 117 R HA 0.299 4.634 4.340 -0.007 0.000 0.248 117 R C 1.290 177.545 176.300 -0.075 0.000 1.439 117 R CA -0.148 55.929 56.100 -0.038 0.000 1.288 117 R CB -0.127 30.180 30.300 0.012 0.000 1.212 117 R HN 0.742 nan 8.270 nan 0.000 0.605 118 A N 2.195 124.867 122.820 -0.246 0.000 1.917 118 A HA -0.213 4.102 4.320 -0.007 0.000 0.219 118 A C 1.366 178.739 177.584 -0.353 0.000 1.182 118 A CA 1.466 53.238 52.037 -0.443 0.000 0.633 118 A CB -0.379 17.904 19.000 -1.195 0.000 0.819 118 A HN 0.619 nan 8.150 nan 0.000 0.448 119 F N -0.199 119.702 119.950 -0.082 0.000 2.367 119 F HA -0.044 4.478 4.527 -0.009 0.000 0.298 119 F C 2.887 178.686 175.800 -0.002 0.000 1.094 119 F CA 1.201 59.186 58.000 -0.026 0.000 1.409 119 F CB -0.149 38.823 39.000 -0.046 0.000 1.064 119 F HN 0.315 nan 8.300 nan 0.000 0.528 120 S N 0.145 115.934 115.700 0.150 0.000 2.406 120 S HA -0.224 4.242 4.470 -0.007 0.000 0.228 120 S C 2.054 176.712 174.600 0.096 0.000 1.020 120 S CA 0.885 59.145 58.200 0.099 0.000 0.965 120 S CB -0.776 62.471 63.200 0.077 0.000 0.798 120 S HN 0.385 nan 8.310 nan 0.000 0.488 121 F N 2.241 122.160 119.950 -0.051 0.000 2.113 121 F HA 0.134 4.659 4.527 -0.005 0.000 0.297 121 F C 1.783 177.568 175.800 -0.025 0.000 1.103 121 F CA 1.316 59.287 58.000 -0.048 0.000 1.248 121 F CB -0.437 38.512 39.000 -0.086 0.000 0.999 121 F HN 0.182 nan 8.300 nan 0.000 0.475 122 L N 0.467 121.589 121.223 -0.168 0.000 2.042 122 L HA -0.272 4.064 4.340 -0.007 0.000 0.210 122 L C 2.393 179.109 176.870 -0.257 0.000 1.076 122 L CA 1.400 56.098 54.840 -0.237 0.000 0.749 122 L CB -1.050 40.995 42.059 -0.024 0.000 0.893 122 L HN 0.220 nan 8.230 nan 0.000 0.432 123 N N 0.366 118.989 118.700 -0.128 0.000 2.069 123 N HA -0.209 4.527 4.740 -0.007 0.000 0.191 123 N C 1.740 177.156 175.510 -0.157 0.000 1.031 123 N CA 1.592 54.565 53.050 -0.129 0.000 0.852 123 N CB -0.212 38.254 38.487 -0.035 0.000 1.018 123 N HN 0.477 nan 8.380 nan 0.000 0.423 124 E N 0.382 120.500 120.200 -0.137 0.000 2.110 124 E HA -0.093 4.253 4.350 -0.007 0.000 0.193 124 E C 2.089 178.610 176.600 -0.132 0.000 0.988 124 E CA 0.718 57.054 56.400 -0.106 0.000 0.804 124 E CB -0.018 29.647 29.700 -0.059 0.000 0.745 124 E HN 0.073 nan 8.360 nan 0.000 0.458 125 V N 1.909 121.657 119.914 -0.276 0.000 2.287 125 V HA -0.313 3.803 4.120 -0.007 0.000 0.248 125 V C 2.457 178.547 176.094 -0.006 0.000 1.053 125 V CA 2.138 64.353 62.300 -0.142 0.000 1.027 125 V CB -0.494 31.140 31.823 -0.314 0.000 0.646 125 V HN 0.244 nan 8.190 nan 0.000 0.447 126 K N 0.270 120.437 120.400 -0.388 0.000 2.032 126 K HA -0.257 4.058 4.320 -0.007 0.000 0.209 126 K C 2.244 178.755 176.600 -0.147 0.000 1.048 126 K CA 1.907 57.773 56.287 -0.701 0.000 0.927 126 K CB -0.206 31.627 32.500 -1.111 0.000 0.712 126 K HN 0.369 nan 8.250 nan 0.000 0.441 127 K N 0.183 120.522 120.400 -0.103 0.000 2.063 127 K HA -0.141 4.175 4.320 -0.007 0.000 0.208 127 K C 2.329 178.969 176.600 0.067 0.000 1.048 127 K CA 1.742 58.022 56.287 -0.012 0.000 0.928 127 K CB -0.063 32.424 32.500 -0.022 0.000 0.713 127 K HN 0.164 nan 8.250 nan 0.000 0.442 128 R N -0.827 119.756 120.500 0.137 0.000 2.148 128 R HA -0.048 4.288 4.340 -0.007 0.000 0.223 128 R C 2.024 178.512 176.300 0.312 0.000 1.088 128 R CA 0.816 57.044 56.100 0.213 0.000 0.985 128 R CB -0.104 30.344 30.300 0.247 0.000 0.880 128 R HN 0.141 nan 8.270 nan 0.000 0.451 129 F N 1.578 121.640 119.950 0.187 0.000 2.149 129 F HA -0.100 4.423 4.527 -0.007 0.000 0.294 129 F C 2.300 178.154 175.800 0.090 0.000 1.095 129 F CA 1.358 59.377 58.000 0.032 0.000 1.276 129 F CB 0.033 38.991 39.000 -0.071 0.000 1.023 129 F HN -0.093 nan 8.300 nan 0.000 0.480 130 Q N -0.613 119.340 119.800 0.254 0.000 2.096 130 Q HA -0.206 4.130 4.340 -0.007 0.000 0.204 130 Q C 2.083 178.094 176.000 0.018 0.000 0.982 130 Q CA 2.394 58.281 55.803 0.139 0.000 0.850 130 Q CB -0.498 28.312 28.738 0.121 0.000 0.901 130 Q HN 0.353 nan 8.270 nan 0.000 0.422 131 T N 0.163 114.717 114.554 -0.001 0.000 2.652 131 T HA -0.149 4.197 4.350 -0.007 0.000 0.267 131 T C 1.920 176.530 174.700 -0.149 0.000 1.039 131 T CA 1.812 63.881 62.100 -0.052 0.000 1.153 131 T CB -0.435 68.416 68.868 -0.028 0.000 0.863 131 T HN 0.355 nan 8.240 nan 0.000 0.428 132 T N 0.383 114.781 114.554 -0.261 0.000 2.777 132 T HA -0.031 4.315 4.350 -0.007 0.000 0.266 132 T C 1.354 175.617 174.700 -0.728 0.000 1.040 132 T CA 1.210 62.973 62.100 -0.561 0.000 1.141 132 T CB -0.243 68.134 68.868 -0.818 0.000 0.868 132 T HN 0.490 nan 8.240 nan 0.000 0.444 133 Y N 0.050 120.151 120.300 -0.332 0.000 2.526 133 Y HA 0.424 4.969 4.550 -0.008 0.000 0.265 133 Y C 2.004 177.783 175.900 -0.202 0.000 1.092 133 Y CA -0.374 57.519 58.100 -0.346 0.000 1.277 133 Y CB -0.495 37.556 38.460 -0.682 0.000 1.228 133 Y HN 0.322 nan 8.280 nan 0.000 0.507 134 G N 1.366 110.153 108.800 -0.021 0.000 2.661 134 G HA2 -0.450 3.505 3.960 -0.007 0.000 0.327 134 G HA3 -0.450 3.505 3.960 -0.007 0.000 0.327 134 G C 1.503 176.437 174.900 0.056 0.000 1.320 134 G CA 1.650 46.768 45.100 0.030 0.000 0.997 134 G HN 0.662 nan 8.290 nan 0.000 0.543 135 S N 0.444 116.169 115.700 0.042 0.000 2.603 135 S HA 0.006 4.472 4.470 -0.007 0.000 0.229 135 S C 1.990 176.608 174.600 0.029 0.000 0.972 135 S CA 1.376 59.600 58.200 0.040 0.000 0.935 135 S CB -0.052 63.165 63.200 0.029 0.000 0.769 135 S HN 0.780 nan 8.310 nan 0.000 0.536 136 R N 1.088 121.604 120.500 0.027 0.000 2.241 136 R HA 0.009 4.345 4.340 -0.007 0.000 0.224 136 R C 2.066 178.364 176.300 -0.002 0.000 1.101 136 R CA 1.059 57.170 56.100 0.018 0.000 0.995 136 R CB -0.729 29.594 30.300 0.039 0.000 0.870 136 R HN 0.578 nan 8.270 nan 0.000 0.463 137 A N 0.385 123.217 122.820 0.021 0.000 2.067 137 A HA -0.110 4.206 4.320 -0.007 0.000 0.219 137 A C 1.847 179.439 177.584 0.014 0.000 1.158 137 A CA 0.767 52.834 52.037 0.051 0.000 0.661 137 A CB -0.112 19.019 19.000 0.217 0.000 0.801 137 A HN 0.291 nan 8.150 nan 0.000 0.452 138 Q N -1.019 118.790 119.800 0.014 0.000 2.369 138 Q HA -0.075 4.261 4.340 -0.007 0.000 0.206 138 Q C 1.954 177.947 176.000 -0.012 0.000 0.963 138 Q CA 1.772 57.576 55.803 0.000 0.000 0.894 138 Q CB -0.187 28.557 28.738 0.010 0.000 0.965 138 Q HN 0.755 nan 8.270 nan 0.000 0.475 139 T N -1.811 112.735 114.554 -0.013 0.000 3.019 139 T HA 0.338 4.684 4.350 -0.007 0.000 0.247 139 T C 0.721 175.407 174.700 -0.024 0.000 0.992 139 T CA 0.495 62.586 62.100 -0.015 0.000 1.036 139 T CB 0.062 68.926 68.868 -0.007 0.000 1.063 139 T HN 0.137 nan 8.240 nan 0.000 0.476 140 A N 2.047 124.847 122.820 -0.034 0.000 2.583 140 A HA 0.436 4.751 4.320 -0.007 0.000 0.231 140 A C 0.348 177.905 177.584 -0.044 0.000 1.065 140 A CA -0.017 51.995 52.037 -0.042 0.000 0.760 140 A CB -0.386 18.571 19.000 -0.072 0.000 1.001 140 A HN 0.665 nan 8.150 nan 0.000 0.509 141 L N 2.060 123.265 121.223 -0.029 0.000 2.464 141 L HA 0.216 4.552 4.340 -0.007 0.000 0.264 141 L C -1.812 175.029 176.870 -0.048 0.000 1.199 141 L CA -1.606 53.220 54.840 -0.023 0.000 0.818 141 L CB 0.046 42.110 42.059 0.008 0.000 1.102 141 L HN 0.453 nan 8.230 nan 0.000 0.473 142 P HA -0.105 nan 4.420 nan 0.000 0.260 142 P C -0.836 176.434 177.300 -0.050 0.000 1.172 142 P CA 0.561 63.559 63.100 -0.170 0.000 0.760 142 P CB -0.021 31.637 31.700 -0.069 0.000 0.773 143 Y N 0.425 120.717 120.300 -0.013 0.000 4.929 143 Y HA -0.297 4.248 4.550 -0.008 0.000 0.252 143 Y C 1.845 177.742 175.900 -0.006 0.000 0.950 143 Y CA 0.749 58.849 58.100 0.000 0.000 1.935 143 Y CB -2.726 35.744 38.460 0.016 0.000 1.440 143 Y HN 0.460 nan 8.280 nan 0.000 0.567 144 A N -0.373 122.471 122.820 0.039 0.000 2.131 144 A HA -0.061 4.255 4.320 -0.007 0.000 0.220 144 A C 1.719 179.294 177.584 -0.016 0.000 1.158 144 A CA 2.007 54.053 52.037 0.014 0.000 0.665 144 A CB -0.353 18.630 19.000 -0.030 0.000 0.795 144 A HN 0.428 nan 8.150 nan 0.000 0.460 145 M N -1.087 118.485 119.600 -0.046 0.000 2.405 145 M HA 0.242 4.718 4.480 -0.007 0.000 0.292 145 M C 1.103 177.493 176.300 0.151 0.000 1.111 145 M CA -0.027 55.240 55.300 -0.055 0.000 0.979 145 M CB 0.048 32.375 32.600 -0.454 0.000 1.426 145 M HN 0.305 nan 8.290 nan 0.000 0.509 146 N N 0.399 119.205 118.700 0.177 0.000 2.084 146 N HA -0.109 4.627 4.740 -0.007 0.000 0.190 146 N C 1.536 177.160 175.510 0.190 0.000 1.030 146 N CA 1.734 54.920 53.050 0.226 0.000 0.849 146 N CB 0.109 38.759 38.487 0.272 0.000 1.012 146 N HN 0.240 nan 8.380 nan 0.000 0.423 147 S N 0.044 115.833 115.700 0.149 0.000 2.359 147 S HA -0.111 4.355 4.470 -0.007 0.000 0.224 147 S C 1.735 176.414 174.600 0.132 0.000 1.035 147 S CA 1.274 59.543 58.200 0.115 0.000 1.018 147 S CB -0.245 63.008 63.200 0.090 0.000 0.876 147 S HN 0.437 nan 8.310 nan 0.000 0.448 148 E N -0.395 119.919 120.200 0.190 0.000 2.086 148 E HA 0.083 4.429 4.350 -0.007 0.000 0.190 148 E C 1.623 178.372 176.600 0.250 0.000 0.975 148 E CA 0.551 57.075 56.400 0.207 0.000 0.813 148 E CB -0.122 29.721 29.700 0.239 0.000 0.768 148 E HN 0.424 nan 8.360 nan 0.000 0.457 149 F N 0.575 120.644 119.950 0.198 0.000 2.367 149 F HA -0.055 4.468 4.527 -0.008 0.000 0.298 149 F C 2.413 178.294 175.800 0.136 0.000 1.094 149 F CA 0.739 58.877 58.000 0.230 0.000 1.409 149 F CB -0.147 39.085 39.000 0.387 0.000 1.064 149 F HN -0.074 nan 8.300 nan 0.000 0.528 150 S N -0.271 115.521 115.700 0.153 0.000 2.378 150 S HA -0.292 4.174 4.470 -0.007 0.000 0.229 150 S C 2.417 176.887 174.600 -0.215 0.000 1.052 150 S CA 2.345 60.553 58.200 0.013 0.000 1.084 150 S CB -0.780 62.470 63.200 0.082 0.000 0.950 150 S HN 0.588 nan 8.310 nan 0.000 0.440 151 S N 0.209 115.806 115.700 -0.170 0.000 2.453 151 S HA 0.005 4.470 4.470 -0.007 0.000 0.231 151 S C 1.789 176.238 174.600 -0.252 0.000 1.005 151 S CA 1.031 59.096 58.200 -0.225 0.000 0.949 151 S CB -0.549 62.580 63.200 -0.117 0.000 0.774 151 S HN 0.353 nan 8.310 nan 0.000 0.510 152 V N 2.218 121.941 119.914 -0.319 0.000 2.307 152 V HA -0.114 4.002 4.120 -0.007 0.000 0.245 152 V C 2.578 178.443 176.094 -0.382 0.000 1.045 152 V CA 1.790 63.838 62.300 -0.420 0.000 1.024 152 V CB -0.907 30.480 31.823 -0.727 0.000 0.651 152 V HN 0.451 nan 8.190 nan 0.000 0.449 153 L N 0.311 121.272 121.223 -0.437 0.000 2.013 153 L HA -0.235 4.101 4.340 -0.007 0.000 0.212 153 L C 2.747 179.680 176.870 0.105 0.000 1.073 153 L CA 1.856 56.665 54.840 -0.053 0.000 0.753 153 L CB -0.859 41.234 42.059 0.057 0.000 0.890 153 L HN 0.376 nan 8.230 nan 0.000 0.432 154 A N -0.354 122.264 122.820 -0.338 0.000 1.978 154 A HA -0.170 4.146 4.320 -0.007 0.000 0.220 154 A C 2.439 180.043 177.584 0.035 0.000 1.170 154 A CA 1.897 53.726 52.037 -0.346 0.000 0.636 154 A CB -0.609 17.892 19.000 -0.830 0.000 0.810 154 A HN 0.452 nan 8.150 nan 0.000 0.448 155 A N -1.804 121.003 122.820 -0.021 0.000 1.935 155 A HA 0.001 4.317 4.320 -0.007 0.000 0.214 155 A C 2.015 179.647 177.584 0.081 0.000 1.178 155 A CA 1.268 53.316 52.037 0.018 0.000 0.640 155 A CB -0.362 18.616 19.000 -0.037 0.000 0.825 155 A HN 0.372 nan 8.150 nan 0.000 0.447 156 Q N -0.607 119.267 119.800 0.124 0.000 2.133 156 Q HA -0.129 4.207 4.340 -0.007 0.000 0.208 156 Q C 0.919 177.061 176.000 0.236 0.000 0.991 156 Q CA 1.111 57.033 55.803 0.199 0.000 0.867 156 Q CB -0.716 28.187 28.738 0.275 0.000 0.911 156 Q HN 0.553 nan 8.270 nan 0.000 0.417 157 L N 0.000 121.378 121.223 0.258 0.000 2.949 157 L HA 0.000 4.336 4.340 -0.007 0.000 0.249 157 L CA 0.000 54.895 54.840 0.092 0.000 0.813 157 L CB 0.000 42.011 42.059 -0.080 0.000 0.961 157 L HN 0.000 nan 8.230 nan 0.000 0.502