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 3bjk_1_F DATA FIRST_RESID 11 DATA SEQUENCE RQSKGVLLLR TLAMPSDTNA NGDIFGGWIM SQMAMGGAIL AKEIAHGRVV DATA SEQUENCE TVAVESMNFI KPISVGDVVC CYGQCLKVGR SSIKIKVEVW VKKVASEPIG DATA SEQUENCE ERYCVTDAVF TFVAVDNNGX SRTIPRXXNQ ELEKALALIS EQ 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 11 R HA 0.000 nan 4.340 nan 0.000 0.208 11 R C 0.000 176.510 176.300 0.350 0.000 0.893 11 R CA 0.000 56.232 56.100 0.219 0.000 0.921 11 R CB 0.000 30.422 30.300 0.204 0.000 0.687 12 Q N 1.295 121.230 119.800 0.224 0.000 2.433 12 Q HA 0.379 4.722 4.340 0.005 0.000 0.279 12 Q C -0.650 175.221 176.000 -0.214 0.000 1.105 12 Q CA -1.008 54.770 55.803 -0.043 0.000 0.815 12 Q CB 2.479 31.152 28.738 -0.108 0.000 1.403 12 Q HN 0.764 nan 8.270 nan 0.000 0.435 13 S N 0.889 116.049 115.700 -0.901 0.000 2.549 13 S HA 0.264 4.737 4.470 0.005 0.000 0.283 13 S C -0.306 173.984 174.600 -0.516 0.000 1.320 13 S CA -0.373 57.181 58.200 -1.078 0.000 1.058 13 S CB 0.943 62.836 63.200 -2.180 0.000 0.882 13 S HN 0.496 nan 8.310 nan 0.000 0.498 14 K N 1.268 121.526 120.400 -0.238 0.000 2.259 14 K HA 0.643 4.965 4.320 0.005 0.000 0.252 14 K C 0.320 176.909 176.600 -0.018 0.000 0.936 14 K CA 0.208 56.441 56.287 -0.090 0.000 0.810 14 K CB 1.224 33.733 32.500 0.015 0.000 1.143 14 K HN 1.213 nan 8.250 nan 0.000 0.427 15 G N 0.376 109.186 108.800 0.016 0.000 2.566 15 G HA2 -0.129 3.834 3.960 0.005 0.000 0.599 15 G HA3 -0.129 3.834 3.960 0.005 0.000 0.599 15 G C -0.962 174.018 174.900 0.133 0.000 1.292 15 G CA -0.545 44.608 45.100 0.087 0.000 0.922 15 G HN 0.869 nan 8.290 nan 0.000 0.514 16 V N -1.851 118.135 119.914 0.120 0.000 2.617 16 V HA 0.808 4.931 4.120 0.005 0.000 0.298 16 V C 0.907 177.040 176.094 0.066 0.000 1.048 16 V CA -0.886 61.474 62.300 0.099 0.000 0.964 16 V CB 1.586 33.422 31.823 0.022 0.000 1.004 16 V HN 1.592 nan 8.190 nan 0.000 0.466 17 L N 3.490 124.690 121.223 -0.037 0.000 2.534 17 L HA 0.226 4.569 4.340 0.005 0.000 0.271 17 L C 0.692 177.416 176.870 -0.243 0.000 1.178 17 L CA 0.794 55.419 54.840 -0.359 0.000 0.907 17 L CB 0.002 41.872 42.059 -0.315 0.000 1.164 17 L HN 0.787 nan 8.230 nan 0.000 0.482 18 L N 4.903 125.958 121.223 -0.281 0.000 2.269 18 L HA 0.254 4.597 4.340 0.005 0.000 0.200 18 L C 0.079 176.835 176.870 -0.191 0.000 1.069 18 L CA 0.219 54.941 54.840 -0.196 0.000 0.804 18 L CB -0.102 41.851 42.059 -0.176 0.000 0.987 18 L HN 0.425 nan 8.230 nan 0.000 0.468 19 L N -0.474 120.619 121.223 -0.218 0.000 2.472 19 L HA 0.508 4.850 4.340 0.005 0.000 0.260 19 L C -0.905 175.869 176.870 -0.160 0.000 0.963 19 L CA -0.507 54.232 54.840 -0.167 0.000 0.829 19 L CB 3.001 44.964 42.059 -0.159 0.000 1.348 19 L HN 0.001 nan 8.230 nan 0.000 0.408 20 R N 0.817 121.257 120.500 -0.100 0.000 2.533 20 R HA 0.714 5.057 4.340 0.005 0.000 0.288 20 R C -1.361 174.941 176.300 0.003 0.000 1.039 20 R CA -0.128 55.939 56.100 -0.054 0.000 0.909 20 R CB 2.399 32.661 30.300 -0.063 0.000 1.195 20 R HN 0.707 nan 8.270 nan 0.000 0.438 21 T N 2.507 117.098 114.554 0.062 0.000 2.754 21 T HA 0.477 4.830 4.350 0.005 0.000 0.296 21 T C -1.881 172.902 174.700 0.138 0.000 1.205 21 T CA -0.577 61.592 62.100 0.115 0.000 1.009 21 T CB 1.227 70.204 68.868 0.181 0.000 1.368 21 T HN 0.351 nan 8.240 nan 0.000 0.509 22 L N 2.322 123.621 121.223 0.127 0.000 2.317 22 L HA 0.850 5.193 4.340 0.005 0.000 0.281 22 L C 0.069 176.967 176.870 0.047 0.000 1.024 22 L CA -0.394 54.492 54.840 0.078 0.000 0.810 22 L CB 1.032 43.114 42.059 0.037 0.000 1.240 22 L HN 0.766 nan 8.230 nan 0.000 0.427 23 A N 6.377 129.176 122.820 -0.034 0.000 2.451 23 A HA 0.556 4.879 4.320 0.005 0.000 0.266 23 A C -0.226 177.232 177.584 -0.211 0.000 1.119 23 A CA -0.261 51.625 52.037 -0.252 0.000 0.786 23 A CB -0.144 18.716 19.000 -0.233 0.000 1.061 23 A HN 0.674 nan 8.150 nan 0.000 0.503 24 M N 3.277 122.705 119.600 -0.286 0.000 2.578 24 M HA 0.324 4.807 4.480 0.005 0.000 0.321 24 M C -1.759 174.434 176.300 -0.179 0.000 1.182 24 M CA -2.405 52.793 55.300 -0.171 0.000 0.965 24 M CB 1.064 33.597 32.600 -0.111 0.000 1.694 24 M HN 0.278 nan 8.290 nan 0.000 0.461 25 P HA -0.144 nan 4.420 nan 0.000 0.216 25 P C 1.247 178.493 177.300 -0.089 0.000 1.150 25 P CA 1.610 64.656 63.100 -0.089 0.000 0.843 25 P CB -0.025 31.641 31.700 -0.057 0.000 0.787 26 S N -1.648 114.003 115.700 -0.082 0.000 2.469 26 S HA -0.116 4.357 4.470 0.005 0.000 0.238 26 S C 1.158 175.713 174.600 -0.075 0.000 0.998 26 S CA 1.056 59.219 58.200 -0.060 0.000 0.957 26 S CB -0.841 62.342 63.200 -0.028 0.000 0.764 26 S HN 0.145 nan 8.310 nan 0.000 0.514 27 D N 2.475 122.779 120.400 -0.160 0.000 2.491 27 D HA 0.140 4.783 4.640 0.005 0.000 0.228 27 D C 0.317 176.554 176.300 -0.106 0.000 1.183 27 D CA 0.217 54.105 54.000 -0.186 0.000 0.827 27 D CB 0.484 40.919 40.800 -0.607 0.000 0.989 27 D HN 0.616 nan 8.370 nan 0.000 0.494 28 T N -0.701 113.806 114.554 -0.078 0.000 2.918 28 T HA 0.357 4.710 4.350 0.005 0.000 0.283 28 T C 0.518 175.202 174.700 -0.027 0.000 1.001 28 T CA -0.949 61.127 62.100 -0.040 0.000 1.041 28 T CB 1.808 70.644 68.868 -0.055 0.000 1.028 28 T HN -0.013 nan 8.240 nan 0.000 0.511 29 N N 0.470 119.176 118.700 0.010 0.000 2.476 29 N HA 0.468 5.211 4.740 0.005 0.000 0.287 29 N C 1.136 176.614 175.510 -0.052 0.000 1.262 29 N CA -0.588 52.439 53.050 -0.038 0.000 0.980 29 N CB 0.080 38.615 38.487 0.079 0.000 1.163 29 N HN 0.704 nan 8.380 nan 0.000 0.592 30 A N -0.807 121.975 122.820 -0.063 0.000 2.119 30 A HA -0.043 4.280 4.320 0.005 0.000 0.216 30 A C 1.219 178.787 177.584 -0.026 0.000 1.152 30 A CA 0.502 52.509 52.037 -0.050 0.000 0.708 30 A CB -0.731 18.235 19.000 -0.056 0.000 0.805 30 A HN 0.674 nan 8.150 nan 0.000 0.460 31 N N -0.449 118.245 118.700 -0.011 0.000 2.494 31 N HA 0.054 4.797 4.740 0.005 0.000 0.182 31 N C 1.334 176.843 175.510 -0.003 0.000 1.076 31 N CA 1.198 54.246 53.050 -0.003 0.000 0.908 31 N CB 0.102 38.593 38.487 0.008 0.000 0.967 31 N HN 0.645 nan 8.380 nan 0.000 0.449 32 G N 0.313 109.109 108.800 -0.007 0.000 2.195 32 G HA2 -0.215 3.747 3.960 0.005 0.000 0.246 32 G HA3 -0.215 3.747 3.960 0.005 0.000 0.246 32 G C -0.196 174.702 174.900 -0.003 0.000 0.984 32 G CA 0.135 45.230 45.100 -0.010 0.000 0.633 32 G HN 0.303 nan 8.290 nan 0.000 0.525 33 D N 0.375 120.783 120.400 0.013 0.000 2.451 33 D HA 0.443 5.086 4.640 0.005 0.000 0.259 33 D C 1.050 177.367 176.300 0.029 0.000 1.201 33 D CA -0.406 53.608 54.000 0.024 0.000 1.028 33 D CB 0.677 41.502 40.800 0.042 0.000 1.095 33 D HN 0.038 nan 8.370 nan 0.000 0.539 34 I N 1.212 121.800 120.570 0.030 0.000 2.496 34 I HA -0.011 4.162 4.170 0.005 0.000 0.285 34 I C 0.533 176.748 176.117 0.163 0.000 1.080 34 I CA -0.345 60.972 61.300 0.029 0.000 1.404 34 I CB -0.349 37.615 38.000 -0.060 0.000 1.403 34 I HN 0.221 nan 8.210 nan 0.000 0.539 35 F N 5.883 125.848 119.950 0.026 0.000 2.608 35 F HA 0.180 4.707 4.527 0.001 0.000 0.380 35 F C 1.483 177.379 175.800 0.161 0.000 1.083 35 F CA -0.409 57.635 58.000 0.073 0.000 1.266 35 F CB 0.761 39.808 39.000 0.079 0.000 1.076 35 F HN 0.648 nan 8.300 nan 0.000 0.574 36 G N 4.405 113.054 108.800 -0.252 0.000 2.475 36 G HA2 -0.240 3.723 3.960 0.005 0.000 0.220 36 G HA3 -0.240 3.723 3.960 0.005 0.000 0.220 36 G C 1.622 176.230 174.900 -0.487 0.000 1.125 36 G CA 0.694 45.576 45.100 -0.364 0.000 0.755 36 G HN 0.986 nan 8.290 nan 0.000 0.565 37 G N -0.165 107.768 108.800 -1.446 0.000 2.440 37 G HA2 -0.259 3.703 3.960 0.005 0.000 0.218 37 G HA3 -0.259 3.703 3.960 0.005 0.000 0.218 37 G C 1.573 176.282 174.900 -0.318 0.000 1.154 37 G CA 0.934 45.404 45.100 -1.051 0.000 0.767 37 G HN 0.494 nan 8.290 nan 0.000 0.552 38 W N 1.293 122.392 121.300 -0.336 0.000 2.381 38 W HA 0.032 4.693 4.660 0.001 0.000 0.301 38 W C 2.382 178.898 176.519 -0.005 0.000 1.205 38 W CA 1.229 58.558 57.345 -0.026 0.000 1.285 38 W CB -0.107 29.405 29.460 0.087 0.000 1.133 38 W HN 0.181 nan 8.180 nan 0.000 0.521 39 I N 0.297 120.994 120.570 0.212 0.000 2.179 39 I HA -0.399 3.774 4.170 0.005 0.000 0.242 39 I C 2.478 178.580 176.117 -0.024 0.000 1.088 39 I CA 1.692 63.059 61.300 0.112 0.000 1.357 39 I CB -0.752 37.444 38.000 0.327 0.000 1.051 39 I HN 0.006 nan 8.210 nan 0.000 0.409 40 M N 0.041 119.671 119.600 0.049 0.000 2.117 40 M HA -0.185 4.298 4.480 0.005 0.000 0.262 40 M C 2.555 178.859 176.300 0.007 0.000 1.065 40 M CA 1.644 56.987 55.300 0.072 0.000 1.114 40 M CB -0.487 32.173 32.600 0.100 0.000 1.361 40 M HN 0.164 nan 8.290 nan 0.000 0.408 41 S N -0.010 115.630 115.700 -0.100 0.000 2.356 41 S HA -0.151 4.321 4.470 0.005 0.000 0.223 41 S C 1.900 176.342 174.600 -0.263 0.000 1.032 41 S CA 1.047 59.157 58.200 -0.151 0.000 1.005 41 S CB -0.274 62.823 63.200 -0.171 0.000 0.867 41 S HN 0.443 nan 8.310 nan 0.000 0.449 42 Q N 0.713 120.238 119.800 -0.459 0.000 2.061 42 Q HA -0.062 4.280 4.340 0.005 0.000 0.204 42 Q C 2.237 178.067 176.000 -0.283 0.000 0.984 42 Q CA 1.292 56.822 55.803 -0.456 0.000 0.846 42 Q CB -0.495 27.862 28.738 -0.635 0.000 0.902 42 Q HN 0.574 nan 8.270 nan 0.000 0.421 43 M N -0.300 119.173 119.600 -0.211 0.000 2.117 43 M HA -0.166 4.317 4.480 0.005 0.000 0.262 43 M C 2.291 178.305 176.300 -0.476 0.000 1.065 43 M CA 1.608 56.779 55.300 -0.215 0.000 1.114 43 M CB -0.437 32.161 32.600 -0.002 0.000 1.361 43 M HN 0.179 nan 8.290 nan 0.000 0.408 44 A N 0.055 122.673 122.820 -0.336 0.000 1.898 44 A HA -0.197 4.126 4.320 0.005 0.000 0.216 44 A C 2.174 179.630 177.584 -0.213 0.000 1.181 44 A CA 1.669 53.513 52.037 -0.322 0.000 0.620 44 A CB -0.679 18.360 19.000 0.065 0.000 0.819 44 A HN 0.539 nan 8.150 nan 0.000 0.442 45 M N -0.358 119.131 119.600 -0.185 0.000 2.086 45 M HA -0.096 4.387 4.480 0.005 0.000 0.261 45 M C 2.060 178.235 176.300 -0.209 0.000 1.067 45 M CA 1.948 57.148 55.300 -0.168 0.000 1.116 45 M CB -0.395 32.109 32.600 -0.160 0.000 1.348 45 M HN 0.409 nan 8.290 nan 0.000 0.407 46 G N -0.964 107.695 108.800 -0.235 0.000 2.404 46 G HA2 -0.107 3.856 3.960 0.005 0.000 0.214 46 G HA3 -0.107 3.856 3.960 0.005 0.000 0.214 46 G C 1.413 176.165 174.900 -0.247 0.000 1.189 46 G CA 0.723 45.690 45.100 -0.222 0.000 0.789 46 G HN 0.598 nan 8.290 nan 0.000 0.533 47 G N 1.268 109.892 108.800 -0.293 0.000 2.469 47 G HA2 -0.035 3.928 3.960 0.005 0.000 0.219 47 G HA3 -0.035 3.928 3.960 0.005 0.000 0.219 47 G C 2.068 176.637 174.900 -0.551 0.000 1.150 47 G CA 1.720 46.658 45.100 -0.271 0.000 0.763 47 G HN 0.681 nan 8.290 nan 0.000 0.561 48 A N 0.690 123.135 122.820 -0.624 0.000 1.940 48 A HA 0.003 4.326 4.320 0.005 0.000 0.219 48 A C 2.407 179.686 177.584 -0.508 0.000 1.176 48 A CA 1.362 52.902 52.037 -0.828 0.000 0.631 48 A CB -0.363 18.415 19.000 -0.370 0.000 0.814 48 A HN 0.405 nan 8.150 nan 0.000 0.446 49 I N -0.978 119.394 120.570 -0.331 0.000 2.118 49 I HA -0.279 3.894 4.170 0.005 0.000 0.241 49 I C 2.461 178.437 176.117 -0.234 0.000 1.070 49 I CA 1.596 62.753 61.300 -0.238 0.000 1.327 49 I CB -0.344 37.545 38.000 -0.185 0.000 1.034 49 I HN 0.412 nan 8.210 nan 0.000 0.405 50 L N 1.121 122.203 121.223 -0.235 0.000 2.046 50 L HA -0.172 4.171 4.340 0.005 0.000 0.208 50 L C 2.556 179.307 176.870 -0.198 0.000 1.077 50 L CA 2.151 56.883 54.840 -0.180 0.000 0.747 50 L CB -0.886 41.094 42.059 -0.131 0.000 0.896 50 L HN 0.214 nan 8.230 nan 0.000 0.432 51 A N -0.419 122.198 122.820 -0.339 0.000 1.883 51 A HA -0.277 4.046 4.320 0.005 0.000 0.217 51 A C 2.326 179.779 177.584 -0.218 0.000 1.186 51 A CA 2.240 54.078 52.037 -0.332 0.000 0.624 51 A CB -0.582 17.959 19.000 -0.766 0.000 0.822 51 A HN 0.534 nan 8.150 nan 0.000 0.444 52 K N -0.471 119.780 120.400 -0.248 0.000 2.097 52 K HA -0.164 4.159 4.320 0.005 0.000 0.206 52 K C 2.009 178.528 176.600 -0.134 0.000 1.049 52 K CA 1.584 57.775 56.287 -0.160 0.000 0.933 52 K CB -0.191 32.211 32.500 -0.164 0.000 0.717 52 K HN 0.635 nan 8.250 nan 0.000 0.442 53 E N 0.763 120.874 120.200 -0.148 0.000 2.058 53 E HA -0.183 4.170 4.350 0.005 0.000 0.194 53 E C 2.008 178.561 176.600 -0.079 0.000 0.997 53 E CA 1.265 57.577 56.400 -0.146 0.000 0.801 53 E CB -0.081 29.545 29.700 -0.123 0.000 0.746 53 E HN 0.264 nan 8.360 nan 0.000 0.450 54 I N 0.676 121.227 120.570 -0.031 0.000 2.233 54 I HA -0.188 3.985 4.170 0.005 0.000 0.243 54 I C 2.348 178.526 176.117 0.102 0.000 1.093 54 I CA 0.820 62.148 61.300 0.046 0.000 1.380 54 I CB -0.202 37.810 38.000 0.020 0.000 1.067 54 I HN 0.056 nan 8.210 nan 0.000 0.413 55 A N -0.811 122.037 122.820 0.047 0.000 2.216 55 A HA -0.200 4.123 4.320 0.005 0.000 0.214 55 A C 0.785 178.449 177.584 0.133 0.000 1.160 55 A CA 0.744 52.820 52.037 0.065 0.000 0.725 55 A CB -0.902 18.110 19.000 0.020 0.000 0.784 55 A HN 0.644 nan 8.150 nan 0.000 0.472 56 H N -2.047 117.003 119.070 -0.033 0.000 2.713 56 H HA -0.062 4.497 4.556 0.004 0.000 0.311 56 H C 0.746 176.057 175.328 -0.028 0.000 1.175 56 H CA 1.186 57.216 56.048 -0.029 0.000 1.143 56 H CB -1.369 28.381 29.762 -0.020 0.000 1.434 56 H HN 1.249 nan 8.280 nan 0.000 0.418 57 G N -1.622 107.176 108.800 -0.003 0.000 2.350 57 G HA2 0.160 4.123 3.960 0.005 0.000 0.276 57 G HA3 0.160 4.123 3.960 0.005 0.000 0.276 57 G C -0.909 173.975 174.900 -0.028 0.000 1.313 57 G CA -0.702 44.390 45.100 -0.014 0.000 0.903 57 G HN 0.363 nan 8.290 nan 0.000 0.490 58 R N -0.654 119.836 120.500 -0.017 0.000 2.697 58 R HA 0.389 4.731 4.340 0.005 0.000 0.265 58 R C 0.380 176.678 176.300 -0.003 0.000 1.009 58 R CA 0.909 57.000 56.100 -0.015 0.000 1.099 58 R CB 0.333 30.633 30.300 -0.001 0.000 0.965 58 R HN 1.365 nan 8.270 nan 0.000 0.428 59 V N 0.848 120.763 119.914 0.001 0.000 3.114 59 V HA 0.723 4.846 4.120 0.005 0.000 0.308 59 V C -0.745 175.407 176.094 0.095 0.000 1.168 59 V CA -0.984 61.344 62.300 0.047 0.000 1.015 59 V CB 2.077 33.908 31.823 0.014 0.000 1.050 59 V HN 0.537 nan 8.190 nan 0.000 0.433 60 V N -0.869 119.135 119.914 0.151 0.000 2.815 60 V HA 0.743 4.865 4.120 0.005 0.000 0.314 60 V C 0.208 176.462 176.094 0.267 0.000 1.064 60 V CA -0.463 61.940 62.300 0.172 0.000 0.952 60 V CB 1.476 33.358 31.823 0.099 0.000 1.020 60 V HN 0.994 nan 8.190 nan 0.000 0.439 61 T N 2.292 116.984 114.554 0.230 0.000 2.780 61 T HA 0.413 4.766 4.350 0.005 0.000 0.294 61 T C 1.016 175.714 174.700 -0.002 0.000 0.949 61 T CA 0.243 62.388 62.100 0.076 0.000 1.074 61 T CB 1.348 70.276 68.868 0.100 0.000 0.910 61 T HN 1.081 nan 8.240 nan 0.000 0.501 62 V N 0.164 120.033 119.914 -0.075 0.000 3.455 62 V HA 0.778 4.901 4.120 0.005 0.000 0.250 62 V C 0.522 176.556 176.094 -0.100 0.000 1.230 62 V CA 0.277 62.543 62.300 -0.057 0.000 1.105 62 V CB -0.409 31.396 31.823 -0.030 0.000 0.850 62 V HN 0.931 nan 8.190 nan 0.000 0.461 63 A N -0.294 122.422 122.820 -0.173 0.000 2.594 63 A HA 0.805 5.128 4.320 0.005 0.000 0.295 63 A C -1.294 176.085 177.584 -0.343 0.000 1.071 63 A CA -0.317 51.599 52.037 -0.201 0.000 0.685 63 A CB 2.206 21.116 19.000 -0.150 0.000 1.285 63 A HN 0.626 nan 8.150 nan 0.000 0.405 64 V N 2.544 122.235 119.914 -0.371 0.000 2.398 64 V HA 0.266 4.388 4.120 0.005 0.000 0.282 64 V C 0.850 176.751 176.094 -0.321 0.000 1.014 64 V CA 0.049 62.024 62.300 -0.542 0.000 0.838 64 V CB 0.793 32.141 31.823 -0.791 0.000 1.018 64 V HN 1.116 nan 8.190 nan 0.000 0.432 65 E N 2.195 122.247 120.200 -0.248 0.000 2.299 65 E HA 0.090 4.443 4.350 0.005 0.000 0.193 65 E C 0.772 177.293 176.600 -0.132 0.000 0.998 65 E CA 0.429 56.738 56.400 -0.152 0.000 0.851 65 E CB 0.686 30.320 29.700 -0.109 0.000 0.795 65 E HN 0.472 nan 8.360 nan 0.000 0.492 66 S N -0.262 115.342 115.700 -0.160 0.000 2.541 66 S HA 0.607 5.079 4.470 0.005 0.000 0.271 66 S C -1.525 172.977 174.600 -0.164 0.000 1.133 66 S CA -0.770 57.355 58.200 -0.125 0.000 0.876 66 S CB 1.638 64.787 63.200 -0.084 0.000 1.105 66 S HN 0.269 nan 8.310 nan 0.000 0.470 67 M N 3.741 123.253 119.600 -0.147 0.000 2.365 67 M HA 0.502 4.985 4.480 0.005 0.000 0.287 67 M C -2.094 174.079 176.300 -0.211 0.000 1.154 67 M CA -0.377 54.787 55.300 -0.227 0.000 0.941 67 M CB 1.804 34.257 32.600 -0.245 0.000 1.704 67 M HN 0.620 nan 8.290 nan 0.000 0.479 68 N N 3.834 122.351 118.700 -0.306 0.000 2.352 68 N HA 0.456 5.198 4.740 0.005 0.000 0.291 68 N C -1.996 173.336 175.510 -0.297 0.000 1.040 68 N CA -0.299 52.641 53.050 -0.182 0.000 0.864 68 N CB 1.764 40.198 38.487 -0.089 0.000 1.440 68 N HN 0.458 nan 8.380 nan 0.000 0.483 69 F N 2.136 122.084 119.950 -0.002 0.000 2.361 69 F HA 0.443 4.968 4.527 -0.004 0.000 0.364 69 F C 1.592 177.393 175.800 0.002 0.000 1.120 69 F CA -0.550 57.454 58.000 0.006 0.000 1.102 69 F CB 0.933 39.940 39.000 0.011 0.000 1.183 69 F HN 0.442 nan 8.300 nan 0.000 0.476 70 I N 1.418 122.057 120.570 0.115 0.000 2.810 70 I HA 0.101 4.274 4.170 0.005 0.000 0.262 70 I C 0.195 176.351 176.117 0.065 0.000 1.131 70 I CA 0.560 61.892 61.300 0.053 0.000 1.453 70 I CB 0.119 38.109 38.000 -0.016 0.000 1.161 70 I HN 0.339 nan 8.210 nan 0.000 0.444 71 K N 0.717 121.177 120.400 0.099 0.000 2.502 71 K HA 0.410 4.732 4.320 0.005 0.000 0.257 71 K C -2.630 174.065 176.600 0.158 0.000 0.938 71 K CA -1.709 54.646 56.287 0.114 0.000 0.819 71 K CB 2.099 34.686 32.500 0.145 0.000 1.333 71 K HN -0.231 nan 8.250 nan 0.000 0.434 72 P HA 0.232 nan 4.420 nan 0.000 0.274 72 P C -0.653 176.740 177.300 0.155 0.000 1.237 72 P CA -0.220 62.961 63.100 0.135 0.000 0.793 72 P CB 0.717 32.473 31.700 0.093 0.000 0.977 73 I N 0.552 121.204 120.570 0.135 0.000 2.437 73 I HA 0.256 4.429 4.170 0.005 0.000 0.298 73 I C 0.442 176.596 176.117 0.062 0.000 0.984 73 I CA -0.433 60.933 61.300 0.110 0.000 1.214 73 I CB 1.541 39.626 38.000 0.142 0.000 1.365 73 I HN 0.227 nan 8.210 nan 0.000 0.469 74 S N 3.664 119.388 115.700 0.041 0.000 2.532 74 S HA 0.402 4.875 4.470 0.005 0.000 0.301 74 S C -0.261 174.323 174.600 -0.027 0.000 1.083 74 S CA -0.684 57.524 58.200 0.014 0.000 1.025 74 S CB 2.117 65.338 63.200 0.036 0.000 1.056 74 S HN 0.305 nan 8.310 nan 0.000 0.494 75 V N 2.508 122.393 119.914 -0.049 0.000 2.752 75 V HA 0.229 4.352 4.120 0.005 0.000 0.306 75 V C 1.585 177.656 176.094 -0.039 0.000 1.099 75 V CA 1.894 64.152 62.300 -0.069 0.000 1.240 75 V CB -0.189 31.597 31.823 -0.062 0.000 0.887 75 V HN 1.343 nan 8.190 nan 0.000 0.499 76 G N 3.540 112.313 108.800 -0.044 0.000 2.225 76 G HA2 -0.208 3.755 3.960 0.005 0.000 0.254 76 G HA3 -0.208 3.755 3.960 0.005 0.000 0.254 76 G C -0.018 174.880 174.900 -0.002 0.000 0.988 76 G CA 0.119 45.208 45.100 -0.018 0.000 0.625 76 G HN 0.708 nan 8.290 nan 0.000 0.527 77 D N 0.592 120.990 120.400 -0.002 0.000 2.443 77 D HA 0.403 5.045 4.640 0.005 0.000 0.239 77 D C 0.831 177.148 176.300 0.028 0.000 1.136 77 D CA 0.060 54.066 54.000 0.012 0.000 0.879 77 D CB 1.523 42.330 40.800 0.011 0.000 1.195 77 D HN 0.195 nan 8.370 nan 0.000 0.443 78 V N 2.672 122.607 119.914 0.036 0.000 2.530 78 V HA 0.189 4.312 4.120 0.005 0.000 0.282 78 V C 0.360 176.503 176.094 0.082 0.000 1.048 78 V CA -0.482 61.852 62.300 0.057 0.000 0.997 78 V CB 1.474 33.325 31.823 0.047 0.000 0.987 78 V HN 0.210 nan 8.190 nan 0.000 0.477 79 V N 4.522 124.510 119.914 0.123 0.000 2.409 79 V HA 0.414 4.536 4.120 0.005 0.000 0.291 79 V C -0.204 175.956 176.094 0.109 0.000 1.020 79 V CA -0.402 61.995 62.300 0.162 0.000 0.848 79 V CB 1.493 33.497 31.823 0.300 0.000 0.990 79 V HN 0.992 nan 8.190 nan 0.000 0.430 80 C N 4.017 123.385 119.300 0.113 0.000 2.507 80 C HA 0.676 5.138 4.460 0.005 0.000 0.319 80 C C 0.219 175.218 174.990 0.015 0.000 1.208 80 C CA -0.730 58.284 59.018 -0.007 0.000 1.619 80 C CB 1.059 28.791 27.740 -0.014 0.000 2.230 80 C HN 0.901 nan 8.230 nan 0.000 0.492 81 C N 2.622 121.825 119.300 -0.161 0.000 2.345 81 C HA 0.687 5.150 4.460 0.005 0.000 0.323 81 C C -0.811 174.033 174.990 -0.244 0.000 1.276 81 C CA -0.598 58.374 59.018 -0.077 0.000 1.543 81 C CB -0.570 27.106 27.740 -0.105 0.000 2.211 81 C HN 0.830 nan 8.230 nan 0.000 0.493 82 Y N 0.859 121.188 120.300 0.049 0.000 2.468 82 Y HA 0.688 5.240 4.550 0.003 0.000 0.342 82 Y C 0.671 176.584 175.900 0.023 0.000 1.021 82 Y CA -0.184 57.923 58.100 0.012 0.000 1.079 82 Y CB 1.879 40.335 38.460 -0.007 0.000 1.226 82 Y HN 0.822 nan 8.280 nan 0.000 0.460 83 G N 1.431 110.314 108.800 0.138 0.000 2.591 83 G HA2 0.546 4.508 3.960 0.005 0.000 0.306 83 G HA3 0.546 4.508 3.960 0.005 0.000 0.306 83 G C -2.025 172.925 174.900 0.084 0.000 1.334 83 G CA -0.772 44.379 45.100 0.087 0.000 0.981 83 G HN 0.491 nan 8.290 nan 0.000 0.491 84 Q N 0.930 120.780 119.800 0.083 0.000 2.290 84 Q HA 0.381 4.724 4.340 0.005 0.000 0.269 84 Q C -0.881 175.161 176.000 0.069 0.000 1.016 84 Q CA -0.716 55.127 55.803 0.067 0.000 0.754 84 Q CB 1.971 30.749 28.738 0.066 0.000 1.247 84 Q HN 0.659 nan 8.270 nan 0.000 0.451 85 C N 5.905 125.238 119.300 0.056 0.000 2.627 85 C HA 0.251 4.713 4.460 0.005 0.000 0.404 85 C C 1.386 176.410 174.990 0.056 0.000 1.340 85 C CA -0.280 58.776 59.018 0.062 0.000 1.758 85 C CB -0.993 26.776 27.740 0.048 0.000 2.501 85 C HN 1.039 nan 8.230 nan 0.000 0.588 86 L N 3.760 125.021 121.223 0.063 0.000 2.298 86 L HA 0.265 4.608 4.340 0.005 0.000 0.209 86 L C 0.957 177.852 176.870 0.042 0.000 1.084 86 L CA 0.654 55.524 54.840 0.050 0.000 0.816 86 L CB -0.392 41.697 42.059 0.050 0.000 0.967 86 L HN 0.712 nan 8.230 nan 0.000 0.460 87 K N 0.104 120.533 120.400 0.049 0.000 2.569 87 K HA 0.470 4.793 4.320 0.005 0.000 0.259 87 K C -1.896 174.734 176.600 0.050 0.000 0.932 87 K CA -0.465 55.847 56.287 0.042 0.000 0.833 87 K CB 2.553 35.075 32.500 0.036 0.000 1.340 87 K HN -0.274 nan 8.250 nan 0.000 0.429 88 V N 2.895 122.833 119.914 0.041 0.000 2.487 88 V HA 0.615 4.738 4.120 0.005 0.000 0.298 88 V C 0.572 176.686 176.094 0.034 0.000 1.028 88 V CA -0.340 61.986 62.300 0.043 0.000 0.860 88 V CB 1.352 33.198 31.823 0.038 0.000 0.991 88 V HN 0.961 nan 8.190 nan 0.000 0.427 89 G N 2.804 111.626 108.800 0.037 0.000 2.782 89 G HA2 0.354 4.317 3.960 0.005 0.000 0.201 89 G HA3 0.354 4.317 3.960 0.005 0.000 0.201 89 G C 0.619 175.534 174.900 0.025 0.000 1.374 89 G CA -0.283 44.834 45.100 0.028 0.000 1.039 89 G HN 0.602 nan 8.290 nan 0.000 0.576 90 R N -1.008 119.505 120.500 0.022 0.000 2.062 90 R HA -0.021 4.321 4.340 0.005 0.000 0.226 90 R C 2.491 178.805 176.300 0.023 0.000 1.125 90 R CA 2.043 58.154 56.100 0.018 0.000 0.966 90 R CB -0.162 30.147 30.300 0.014 0.000 0.861 90 R HN 0.493 nan 8.270 nan 0.000 0.433 91 S N -0.957 114.761 115.700 0.030 0.000 2.520 91 S HA 0.075 4.547 4.470 0.005 0.000 0.219 91 S C 0.484 175.118 174.600 0.056 0.000 1.028 91 S CA -0.171 58.052 58.200 0.039 0.000 0.921 91 S CB 0.424 63.646 63.200 0.036 0.000 0.844 91 S HN 0.259 nan 8.310 nan 0.000 0.495 92 S N 1.390 117.124 115.700 0.056 0.000 2.554 92 S HA 0.750 5.223 4.470 0.005 0.000 0.278 92 S C -0.712 173.944 174.600 0.093 0.000 1.242 92 S CA -0.733 57.512 58.200 0.076 0.000 1.051 92 S CB 0.538 63.770 63.200 0.054 0.000 0.986 92 S HN 0.286 nan 8.310 nan 0.000 0.502 93 I N 1.988 122.647 120.570 0.147 0.000 2.447 93 I HA 0.464 4.637 4.170 0.005 0.000 0.287 93 I C -0.223 176.029 176.117 0.226 0.000 1.023 93 I CA -0.409 60.992 61.300 0.170 0.000 1.083 93 I CB 2.049 40.154 38.000 0.175 0.000 1.245 93 I HN 0.673 nan 8.210 nan 0.000 0.434 94 K N 6.931 127.425 120.400 0.157 0.000 2.265 94 K HA 0.747 5.070 4.320 0.005 0.000 0.267 94 K C -1.362 175.336 176.600 0.163 0.000 0.994 94 K CA -0.436 55.935 56.287 0.141 0.000 0.860 94 K CB 1.066 33.612 32.500 0.076 0.000 1.099 94 K HN 0.593 nan 8.250 nan 0.000 0.448 95 I N 4.105 124.807 120.570 0.219 0.000 2.478 95 I HA 0.211 4.384 4.170 0.005 0.000 0.287 95 I C -0.599 175.638 176.117 0.200 0.000 1.042 95 I CA -0.877 60.549 61.300 0.210 0.000 1.067 95 I CB 2.001 40.161 38.000 0.266 0.000 1.233 95 I HN 0.477 nan 8.210 nan 0.000 0.431 96 K N 5.820 126.305 120.400 0.141 0.000 2.297 96 K HA 0.512 4.835 4.320 0.005 0.000 0.286 96 K C -1.129 175.557 176.600 0.143 0.000 1.053 96 K CA -0.292 56.076 56.287 0.135 0.000 0.940 96 K CB 0.912 33.470 32.500 0.096 0.000 1.019 96 K HN 0.405 nan 8.250 nan 0.000 0.475 97 V N 4.462 124.474 119.914 0.163 0.000 2.459 97 V HA 0.294 4.417 4.120 0.005 0.000 0.295 97 V C -0.491 175.689 176.094 0.144 0.000 1.029 97 V CA -0.734 61.647 62.300 0.135 0.000 0.874 97 V CB 1.531 33.404 31.823 0.085 0.000 0.985 97 V HN 0.841 nan 8.190 nan 0.000 0.438 98 E N 2.699 123.024 120.200 0.209 0.000 2.199 98 E HA 0.600 4.952 4.350 0.005 0.000 0.269 98 E C -1.431 175.369 176.600 0.334 0.000 0.899 98 E CA -0.718 55.836 56.400 0.256 0.000 0.772 98 E CB 2.677 32.626 29.700 0.415 0.000 1.155 98 E HN 0.448 nan 8.360 nan 0.000 0.408 99 V N 2.836 122.864 119.914 0.189 0.000 2.394 99 V HA 0.345 4.468 4.120 0.005 0.000 0.282 99 V C -0.907 175.278 176.094 0.151 0.000 1.031 99 V CA -0.705 61.711 62.300 0.194 0.000 0.881 99 V CB 0.303 32.177 31.823 0.084 0.000 0.982 99 V HN 0.604 nan 8.190 nan 0.000 0.451 100 W N 2.755 124.126 121.300 0.117 0.000 2.761 100 W HA 0.751 5.416 4.660 0.008 0.000 0.340 100 W C -0.536 175.978 176.519 -0.008 0.000 1.072 100 W CA -0.590 56.793 57.345 0.064 0.000 1.215 100 W CB 1.922 31.465 29.460 0.138 0.000 1.420 100 W HN 0.295 nan 8.180 nan 0.000 0.519 101 V N 2.600 122.528 119.914 0.024 0.000 2.667 101 V HA 0.512 4.635 4.120 0.005 0.000 0.308 101 V C -0.460 175.573 176.094 -0.100 0.000 1.048 101 V CA -1.389 60.851 62.300 -0.100 0.000 0.928 101 V CB 1.865 33.499 31.823 -0.315 0.000 1.004 101 V HN 0.406 nan 8.190 nan 0.000 0.444 102 K N 3.061 123.446 120.400 -0.025 0.000 2.397 102 K HA 0.463 4.785 4.320 0.005 0.000 0.253 102 K C -0.971 175.632 176.600 0.005 0.000 0.932 102 K CA -0.850 55.440 56.287 0.006 0.000 0.795 102 K CB 1.436 33.966 32.500 0.051 0.000 1.159 102 K HN 0.446 nan 8.250 nan 0.000 0.424 103 K N 3.896 124.312 120.400 0.027 0.000 2.267 103 K HA 0.127 4.450 4.320 0.005 0.000 0.282 103 K C 0.742 177.368 176.600 0.044 0.000 1.078 103 K CA -0.046 56.269 56.287 0.046 0.000 0.903 103 K CB 1.402 33.952 32.500 0.083 0.000 1.111 103 K HN 0.538 nan 8.250 nan 0.000 0.475 104 V N -0.617 119.318 119.914 0.034 0.000 3.572 104 V HA 0.350 4.473 4.120 0.005 0.000 0.260 104 V C 0.871 176.980 176.094 0.026 0.000 1.324 104 V CA 0.563 62.881 62.300 0.030 0.000 1.068 104 V CB 0.545 32.383 31.823 0.025 0.000 0.837 104 V HN 0.523 nan 8.190 nan 0.000 0.450 105 A N 0.574 123.408 122.820 0.024 0.000 2.573 105 A HA 0.760 5.083 4.320 0.005 0.000 0.269 105 A C 0.312 177.910 177.584 0.022 0.000 0.901 105 A CA 0.475 52.525 52.037 0.021 0.000 1.066 105 A CB 0.027 19.036 19.000 0.015 0.000 1.221 105 A HN 0.657 nan 8.150 nan 0.000 0.483 106 S N -0.351 115.368 115.700 0.030 0.000 2.564 106 S HA 0.666 5.139 4.470 0.005 0.000 0.274 106 S C -0.974 173.653 174.600 0.045 0.000 1.124 106 S CA -0.910 57.311 58.200 0.035 0.000 0.869 106 S CB 1.420 64.642 63.200 0.037 0.000 1.105 106 S HN 0.221 nan 8.310 nan 0.000 0.472 107 E N 1.503 121.729 120.200 0.043 0.000 2.373 107 E HA 0.365 4.718 4.350 0.005 0.000 0.263 107 E C -2.530 174.110 176.600 0.066 0.000 1.073 107 E CA -1.988 54.441 56.400 0.048 0.000 0.894 107 E CB 0.027 29.748 29.700 0.036 0.000 1.008 107 E HN 0.360 nan 8.360 nan 0.000 0.420 108 P HA 0.260 nan 4.420 nan 0.000 0.282 108 P C -0.101 177.243 177.300 0.074 0.000 1.274 108 P CA -0.208 62.932 63.100 0.067 0.000 0.770 108 P CB 0.312 32.053 31.700 0.067 0.000 0.867 109 I N 2.582 123.186 120.570 0.055 0.000 2.683 109 I HA 0.128 4.301 4.170 0.005 0.000 0.286 109 I C 1.594 177.745 176.117 0.055 0.000 1.175 109 I CA 1.563 62.894 61.300 0.051 0.000 1.429 109 I CB -0.106 37.917 38.000 0.037 0.000 1.371 109 I HN 0.780 nan 8.210 nan 0.000 0.569 110 G N 4.372 113.207 108.800 0.059 0.000 2.279 110 G HA2 -0.242 3.721 3.960 0.005 0.000 0.223 110 G HA3 -0.242 3.721 3.960 0.005 0.000 0.223 110 G C 0.351 175.303 174.900 0.086 0.000 1.015 110 G CA -0.256 44.881 45.100 0.062 0.000 0.621 110 G HN 0.591 nan 8.290 nan 0.000 0.506 111 E N 1.397 121.665 120.200 0.113 0.000 2.480 111 E HA 0.352 4.705 4.350 0.005 0.000 0.258 111 E C 0.363 177.071 176.600 0.180 0.000 0.984 111 E CA 0.265 56.772 56.400 0.178 0.000 0.930 111 E CB 0.217 30.055 29.700 0.231 0.000 0.936 111 E HN 0.472 nan 8.360 nan 0.000 0.466 112 R N 3.247 123.886 120.500 0.231 0.000 2.670 112 R HA 0.477 4.819 4.340 0.005 0.000 0.289 112 R C -1.276 175.258 176.300 0.390 0.000 0.965 112 R CA -0.702 55.529 56.100 0.219 0.000 0.899 112 R CB 1.333 31.789 30.300 0.261 0.000 1.173 112 R HN 0.458 nan 8.270 nan 0.000 0.456 113 Y N -2.157 118.292 120.300 0.248 0.000 2.641 113 Y HA 0.424 4.976 4.550 0.003 0.000 0.333 113 Y C -0.960 174.633 175.900 -0.511 0.000 1.174 113 Y CA -1.581 56.477 58.100 -0.070 0.000 1.057 113 Y CB 0.512 38.921 38.460 -0.084 0.000 1.322 113 Y HN 0.601 nan 8.280 nan 0.000 0.457 114 C N 3.150 121.796 119.300 -1.089 0.000 2.566 114 C HA 0.499 4.962 4.460 0.005 0.000 0.393 114 C C 1.530 176.281 174.990 -0.398 0.000 1.309 114 C CA 0.491 58.745 59.018 -1.273 0.000 1.801 114 C CB -0.717 26.185 27.740 -1.396 0.000 2.493 114 C HN 0.903 nan 8.230 nan 0.000 0.575 115 V N 3.620 123.384 119.914 -0.250 0.000 3.523 115 V HA 0.389 4.512 4.120 0.005 0.000 0.255 115 V C 0.513 176.590 176.094 -0.028 0.000 1.226 115 V CA 0.543 62.826 62.300 -0.028 0.000 1.092 115 V CB -0.411 31.445 31.823 0.055 0.000 0.817 115 V HN 0.850 nan 8.190 nan 0.000 0.458 116 T N 1.793 116.289 114.554 -0.096 0.000 2.942 116 T HA 0.601 4.954 4.350 0.005 0.000 0.327 116 T C -1.728 172.895 174.700 -0.129 0.000 1.360 116 T CA -0.189 61.827 62.100 -0.140 0.000 1.055 116 T CB 2.394 71.176 68.868 -0.144 0.000 1.261 116 T HN 0.709 nan 8.240 nan 0.000 0.485 117 D N -0.038 120.265 120.400 -0.161 0.000 2.579 117 D HA 0.818 5.460 4.640 0.005 0.000 0.257 117 D C -1.104 175.135 176.300 -0.102 0.000 1.176 117 D CA -1.021 52.933 54.000 -0.077 0.000 0.914 117 D CB 1.580 42.360 40.800 -0.033 0.000 1.431 117 D HN 0.939 nan 8.370 nan 0.000 0.454 118 A N -0.190 122.632 122.820 0.002 0.000 2.605 118 A HA 0.593 4.916 4.320 0.005 0.000 0.294 118 A C -1.810 175.829 177.584 0.090 0.000 1.062 118 A CA -0.816 51.222 52.037 0.003 0.000 0.682 118 A CB 1.594 20.637 19.000 0.073 0.000 1.278 118 A HN 0.577 nan 8.150 nan 0.000 0.410 119 V N 1.730 121.640 119.914 -0.006 0.000 2.357 119 V HA 0.534 4.657 4.120 0.005 0.000 0.284 119 V C -1.093 174.959 176.094 -0.071 0.000 1.018 119 V CA -0.157 62.165 62.300 0.037 0.000 0.841 119 V CB 0.591 32.412 31.823 -0.004 0.000 0.991 119 V HN 0.652 nan 8.190 nan 0.000 0.437 120 F N 2.161 122.050 119.950 -0.101 0.000 2.422 120 F HA 0.613 5.147 4.527 0.011 0.000 0.333 120 F C 0.817 176.415 175.800 -0.336 0.000 1.095 120 F CA -0.303 57.527 58.000 -0.283 0.000 1.038 120 F CB 2.065 40.841 39.000 -0.373 0.000 1.156 120 F HN 0.324 nan 8.300 nan 0.000 0.483 121 T N 3.995 118.362 114.554 -0.312 0.000 2.797 121 T HA 0.614 4.967 4.350 0.005 0.000 0.279 121 T C -0.997 173.447 174.700 -0.427 0.000 0.991 121 T CA -0.405 61.556 62.100 -0.231 0.000 0.979 121 T CB 0.531 69.324 68.868 -0.126 0.000 0.943 121 T HN 0.162 nan 8.240 nan 0.000 0.444 122 F N 1.122 121.118 119.950 0.078 0.000 2.579 122 F HA 0.723 5.255 4.527 0.008 0.000 0.324 122 F C -0.217 175.607 175.800 0.039 0.000 1.058 122 F CA -1.115 56.922 58.000 0.061 0.000 0.944 122 F CB 1.736 40.765 39.000 0.049 0.000 1.245 122 F HN 0.171 nan 8.300 nan 0.000 0.477 123 V N 1.826 121.875 119.914 0.225 0.000 2.531 123 V HA 0.653 4.776 4.120 0.005 0.000 0.301 123 V C -0.356 175.805 176.094 0.112 0.000 1.034 123 V CA -1.192 61.187 62.300 0.132 0.000 0.865 123 V CB 1.606 33.477 31.823 0.081 0.000 0.995 123 V HN 0.919 nan 8.190 nan 0.000 0.424 124 A N 5.254 128.123 122.820 0.082 0.000 2.491 124 A HA 0.569 4.892 4.320 0.005 0.000 0.261 124 A C -0.041 177.571 177.584 0.045 0.000 1.101 124 A CA 0.064 52.134 52.037 0.056 0.000 0.772 124 A CB 0.040 19.067 19.000 0.045 0.000 1.043 124 A HN 1.385 nan 8.150 nan 0.000 0.501 125 V N 1.125 121.062 119.914 0.039 0.000 3.001 125 V HA 0.733 4.856 4.120 0.005 0.000 0.314 125 V C -0.233 175.875 176.094 0.023 0.000 1.099 125 V CA -0.657 61.662 62.300 0.031 0.000 0.989 125 V CB 1.661 33.505 31.823 0.034 0.000 1.040 125 V HN 0.956 nan 8.190 nan 0.000 0.434 126 D N 1.255 121.667 120.400 0.020 0.000 2.398 126 D HA 0.167 4.810 4.640 0.005 0.000 0.264 126 D C 0.677 176.986 176.300 0.014 0.000 1.263 126 D CA -0.260 53.750 54.000 0.015 0.000 1.037 126 D CB 0.164 40.972 40.800 0.014 0.000 1.101 126 D HN 0.486 nan 8.370 nan 0.000 0.551 127 N N -0.312 118.395 118.700 0.011 0.000 2.467 127 N HA -0.031 4.712 4.740 0.005 0.000 0.184 127 N C 0.347 175.863 175.510 0.010 0.000 1.106 127 N CA 0.161 53.216 53.050 0.009 0.000 0.892 127 N CB -0.149 38.342 38.487 0.006 0.000 0.969 127 N HN 0.348 nan 8.380 nan 0.000 0.454 128 N N 0.403 119.110 118.700 0.011 0.000 2.418 128 N HA 0.126 4.869 4.740 0.005 0.000 0.199 128 N C 1.134 176.652 175.510 0.014 0.000 1.044 128 N CA 0.832 53.889 53.050 0.011 0.000 0.943 128 N CB 0.163 38.656 38.487 0.010 0.000 1.154 128 N HN 0.161 nan 8.380 nan 0.000 0.467 132 R N -0.656 119.857 120.500 0.022 0.000 2.747 132 R HA 0.828 5.171 4.340 0.005 0.000 0.272 132 R C -1.556 174.756 176.300 0.020 0.000 1.032 132 R CA -0.634 55.477 56.100 0.019 0.000 0.896 132 R CB 0.853 31.164 30.300 0.019 0.000 1.253 132 R HN 0.563 nan 8.270 nan 0.000 0.461 133 T N 1.526 116.090 114.554 0.015 0.000 2.895 133 T HA 0.462 4.814 4.350 0.005 0.000 0.283 133 T C 0.359 175.066 174.700 0.011 0.000 1.014 133 T CA -0.700 61.408 62.100 0.013 0.000 1.037 133 T CB 0.988 69.859 68.868 0.006 0.000 1.006 133 T HN 0.352 nan 8.240 nan 0.000 0.468 134 I N 3.762 124.339 120.570 0.012 0.000 2.471 134 I HA 0.194 4.366 4.170 0.005 0.000 0.286 134 I C -1.875 174.230 176.117 -0.021 0.000 1.079 134 I CA -1.959 59.346 61.300 0.009 0.000 1.398 134 I CB 0.256 38.268 38.000 0.019 0.000 1.403 134 I HN 0.355 nan 8.210 nan 0.000 0.530 135 P HA 0.092 nan 4.420 nan 0.000 0.265 135 P C -0.529 176.707 177.300 -0.107 0.000 1.187 135 P CA 0.020 63.055 63.100 -0.108 0.000 0.766 135 P CB 0.594 32.160 31.700 -0.223 0.000 0.820 140 Q N -0.021 119.812 119.800 0.054 0.000 2.436 140 Q HA 0.001 4.344 4.340 0.005 0.000 0.209 140 Q C 0.170 176.203 176.000 0.054 0.000 0.965 140 Q CA 0.759 56.588 55.803 0.045 0.000 0.910 140 Q CB 0.260 29.021 28.738 0.038 0.000 0.980 140 Q HN 0.281 nan 8.270 nan 0.000 0.491 141 E N 1.491 121.749 120.200 0.097 0.000 2.047 141 E HA -0.151 4.202 4.350 0.005 0.000 0.191 141 E C 2.043 178.671 176.600 0.046 0.000 0.987 141 E CA 0.682 57.121 56.400 0.065 0.000 0.799 141 E CB -0.429 29.319 29.700 0.080 0.000 0.752 141 E HN 0.282 nan 8.360 nan 0.000 0.449 142 L N 1.864 123.119 121.223 0.054 0.000 2.042 142 L HA -0.196 4.147 4.340 0.005 0.000 0.210 142 L C 2.036 178.917 176.870 0.018 0.000 1.076 142 L CA 1.868 56.726 54.840 0.030 0.000 0.749 142 L CB -0.438 41.631 42.059 0.016 0.000 0.893 142 L HN 0.080 nan 8.230 nan 0.000 0.432 143 E N -0.850 119.358 120.200 0.015 0.000 2.077 143 E HA -0.227 4.125 4.350 0.005 0.000 0.193 143 E C 2.146 178.753 176.600 0.010 0.000 0.989 143 E CA 1.258 57.663 56.400 0.009 0.000 0.800 143 E CB -0.051 29.652 29.700 0.005 0.000 0.746 143 E HN 0.495 nan 8.360 nan 0.000 0.452 144 K N 0.290 120.697 120.400 0.013 0.000 2.057 144 K HA -0.114 4.208 4.320 0.005 0.000 0.207 144 K C 2.175 178.782 176.600 0.012 0.000 1.049 144 K CA 1.062 57.355 56.287 0.011 0.000 0.931 144 K CB -0.100 32.405 32.500 0.009 0.000 0.714 144 K HN 0.042 nan 8.250 nan 0.000 0.440 145 A N 1.564 124.393 122.820 0.015 0.000 1.873 145 A HA -0.092 4.231 4.320 0.005 0.000 0.215 145 A C 2.163 179.757 177.584 0.018 0.000 1.186 145 A CA 1.073 53.121 52.037 0.018 0.000 0.616 145 A CB -0.612 18.401 19.000 0.022 0.000 0.823 145 A HN 0.131 nan 8.150 nan 0.000 0.442 146 L N -0.629 120.604 121.223 0.016 0.000 2.083 146 L HA -0.195 4.147 4.340 0.005 0.000 0.209 146 L C 3.093 179.970 176.870 0.011 0.000 1.083 146 L CA 0.956 55.804 54.840 0.014 0.000 0.752 146 L CB -0.653 41.413 42.059 0.011 0.000 0.899 146 L HN 0.447 nan 8.230 nan 0.000 0.433 147 A N 0.619 123.444 122.820 0.010 0.000 1.865 147 A HA -0.207 4.116 4.320 0.005 0.000 0.217 147 A C 2.231 179.820 177.584 0.008 0.000 1.191 147 A CA 1.737 53.779 52.037 0.008 0.000 0.623 147 A CB -0.875 18.128 19.000 0.006 0.000 0.826 147 A HN 0.352 nan 8.150 nan 0.000 0.444 148 L N -0.758 120.471 121.223 0.010 0.000 2.131 148 L HA -0.175 4.168 4.340 0.005 0.000 0.210 148 L C 2.436 179.314 176.870 0.013 0.000 1.092 148 L CA 1.129 55.976 54.840 0.011 0.000 0.759 148 L CB -0.474 41.593 42.059 0.013 0.000 0.903 148 L HN 0.379 nan 8.230 nan 0.000 0.435 149 I N -0.572 120.007 120.570 0.015 0.000 2.202 149 I HA -0.283 3.890 4.170 0.005 0.000 0.242 149 I C 2.769 178.893 176.117 0.013 0.000 1.091 149 I CA 1.526 62.836 61.300 0.017 0.000 1.368 149 I CB -0.278 37.733 38.000 0.019 0.000 1.058 149 I HN 0.342 nan 8.210 nan 0.000 0.410 150 S N 0.248 115.954 115.700 0.011 0.000 2.400 150 S HA -0.226 4.247 4.470 0.005 0.000 0.232 150 S C 1.773 176.377 174.600 0.007 0.000 1.025 150 S CA 1.399 59.604 58.200 0.008 0.000 0.993 150 S CB -0.496 62.708 63.200 0.007 0.000 0.808 150 S HN 0.493 nan 8.310 nan 0.000 0.478 151 E N 0.481 120.686 120.200 0.007 0.000 2.072 151 E HA 0.143 4.496 4.350 0.005 0.000 0.190 151 E C 1.150 177.754 176.600 0.008 0.000 0.982 151 E CA 0.741 57.145 56.400 0.006 0.000 0.803 151 E CB 0.097 29.801 29.700 0.005 0.000 0.755 151 E HN 0.571 nan 8.360 nan 0.000 0.453 152 Q N 0.000 119.806 119.800 0.010 0.000 2.315 152 Q HA 0.000 4.343 4.340 0.005 0.000 0.214 152 Q CA 0.000 55.810 55.803 0.012 0.000 1.022 152 Q CB 0.000 28.745 28.738 0.011 0.000 1.108 152 Q HN 0.000 nan 8.270 nan 0.000 0.481