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 1t6b_1_Y DATA FIRST_RESID 41 DATA SEQUENCE RAFDLYFVLD KSGSVANNWI EIYNFVQQLA ERFVSPEMRL SFIVFSSQAT DATA SEQUENCE IILPLTGDRG KISKGLEDLK RVSPVGETYI HEGLKLANEQ IQKAGGLKTS DATA SEQUENCE SIIIALTDGK LDGLVPSYAE KEAKISRSLG ASVYCVGVLD FEQAQLERIA DATA SEQUENCE DSKEQVFPVK GGFQALKGII VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 41 R HA 0.000 nan 4.340 nan 0.000 0.208 41 R C 0.000 176.067 176.300 -0.388 0.000 0.893 41 R CA 0.000 55.965 56.100 -0.224 0.000 0.921 41 R CB 0.000 30.185 30.300 -0.192 0.000 0.687 42 A N 2.781 125.295 122.820 -0.510 0.000 2.536 42 A HA 0.811 5.143 4.320 0.019 0.000 0.293 42 A C -1.800 175.397 177.584 -0.645 0.000 1.119 42 A CA -0.734 50.817 52.037 -0.811 0.000 0.654 42 A CB 1.027 19.815 19.000 -0.354 0.000 1.291 42 A HN 0.303 nan 8.150 nan 0.000 0.439 43 F N 0.646 120.527 119.950 -0.115 0.000 2.432 43 F HA 0.548 5.087 4.527 0.021 0.000 0.329 43 F C -0.107 175.623 175.800 -0.117 0.000 1.076 43 F CA -0.381 57.544 58.000 -0.126 0.000 1.018 43 F CB 1.339 40.213 39.000 -0.210 0.000 1.201 43 F HN 0.333 nan 8.300 nan 0.000 0.489 44 D N 2.190 122.649 120.400 0.098 0.000 2.280 44 D HA 0.393 5.044 4.640 0.019 0.000 0.236 44 D C -1.198 175.061 176.300 -0.068 0.000 1.082 44 D CA -0.203 53.786 54.000 -0.018 0.000 0.834 44 D CB 1.840 42.661 40.800 0.035 0.000 1.100 44 D HN 0.237 nan 8.370 nan 0.000 0.486 45 L N 4.063 125.147 121.223 -0.232 0.000 2.325 45 L HA 0.380 4.731 4.340 0.019 0.000 0.281 45 L C -1.672 174.990 176.870 -0.347 0.000 1.004 45 L CA -0.643 54.065 54.840 -0.220 0.000 0.823 45 L CB 0.791 42.769 42.059 -0.136 0.000 1.236 45 L HN 0.257 nan 8.230 nan 0.000 0.415 46 Y N 5.135 125.367 120.300 -0.114 0.000 2.356 46 Y HA 0.438 4.999 4.550 0.018 0.000 0.334 46 Y C -0.633 175.234 175.900 -0.055 0.000 0.958 46 Y CA -0.298 57.799 58.100 -0.005 0.000 1.196 46 Y CB 0.993 39.478 38.460 0.042 0.000 1.137 46 Y HN 0.405 nan 8.280 nan 0.000 0.485 47 F N 3.073 123.250 119.950 0.378 0.000 2.421 47 F HA 0.414 4.952 4.527 0.018 0.000 0.358 47 F C -0.107 175.901 175.800 0.347 0.000 1.115 47 F CA -0.743 57.467 58.000 0.350 0.000 1.160 47 F CB 0.795 40.012 39.000 0.361 0.000 1.123 47 F HN 0.085 nan 8.300 nan 0.000 0.508 48 V N 6.324 126.508 119.914 0.450 0.000 2.313 48 V HA 0.337 4.469 4.120 0.019 0.000 0.278 48 V C -0.224 176.166 176.094 0.493 0.000 1.017 48 V CA -0.634 61.932 62.300 0.444 0.000 0.823 48 V CB 1.004 33.031 31.823 0.339 0.000 1.010 48 V HN 0.509 nan 8.190 nan 0.000 0.443 49 L N 3.780 125.280 121.223 0.460 0.000 2.298 49 L HA 0.545 4.897 4.340 0.019 0.000 0.284 49 L C -0.149 176.678 176.870 -0.071 0.000 1.013 49 L CA -0.598 54.419 54.840 0.295 0.000 0.824 49 L CB 1.761 44.023 42.059 0.340 0.000 1.221 49 L HN 0.451 nan 8.230 nan 0.000 0.418 50 D N 3.932 124.181 120.400 -0.252 0.000 2.358 50 D HA 0.040 4.691 4.640 0.019 0.000 0.258 50 D C 0.396 176.569 176.300 -0.212 0.000 1.223 50 D CA 0.043 53.595 54.000 -0.746 0.000 0.886 50 D CB 1.037 41.723 40.800 -0.191 0.000 1.120 50 D HN 0.639 nan 8.370 nan 0.000 0.482 51 K N 1.062 121.225 120.400 -0.395 0.000 2.564 51 K HA 0.184 4.515 4.320 0.019 0.000 0.205 51 K C 0.224 176.682 176.600 -0.238 0.000 1.053 51 K CA -0.708 55.398 56.287 -0.301 0.000 1.072 51 K CB 0.149 32.327 32.500 -0.537 0.000 0.822 51 K HN 0.209 nan 8.250 nan 0.000 0.497 52 S N -0.505 115.090 115.700 -0.175 0.000 2.589 52 S HA 0.170 4.652 4.470 0.019 0.000 0.265 52 S C 1.489 176.064 174.600 -0.041 0.000 1.342 52 S CA -0.157 57.997 58.200 -0.076 0.000 1.005 52 S CB 0.967 64.174 63.200 0.011 0.000 0.909 52 S HN 0.336 nan 8.310 nan 0.000 0.555 53 G N 0.757 109.543 108.800 -0.024 0.000 2.462 53 G HA2 -0.228 3.744 3.960 0.019 0.000 0.220 53 G HA3 -0.228 3.744 3.960 0.019 0.000 0.220 53 G C 1.570 176.481 174.900 0.019 0.000 1.121 53 G CA 0.959 46.053 45.100 -0.010 0.000 0.758 53 G HN 1.085 nan 8.290 nan 0.000 0.559 54 S N 0.068 115.791 115.700 0.038 0.000 2.474 54 S HA -0.017 4.464 4.470 0.019 0.000 0.235 54 S C 1.819 176.458 174.600 0.064 0.000 0.997 54 S CA 1.278 59.512 58.200 0.055 0.000 0.949 54 S CB -0.037 63.207 63.200 0.073 0.000 0.766 54 S HN 0.815 nan 8.310 nan 0.000 0.517 55 V N -2.558 117.396 119.914 0.068 0.000 3.176 55 V HA 0.762 4.893 4.120 0.019 0.000 0.332 55 V C 1.796 177.959 176.094 0.115 0.000 1.414 55 V CA -0.051 62.306 62.300 0.094 0.000 1.133 55 V CB -0.618 31.274 31.823 0.116 0.000 1.088 55 V HN 0.372 nan 8.190 nan 0.000 0.473 56 A N 1.086 123.951 122.820 0.075 0.000 1.933 56 A HA -0.193 4.139 4.320 0.019 0.000 0.218 56 A C 2.019 179.664 177.584 0.101 0.000 1.175 56 A CA 2.061 54.140 52.037 0.070 0.000 0.628 56 A CB -0.801 18.207 19.000 0.013 0.000 0.814 56 A HN 0.640 nan 8.150 nan 0.000 0.444 57 N N -0.637 118.110 118.700 0.079 0.000 2.515 57 N HA -0.047 4.705 4.740 0.019 0.000 0.191 57 N C -0.024 175.537 175.510 0.085 0.000 1.182 57 N CA 0.558 53.651 53.050 0.073 0.000 0.879 57 N CB -0.051 38.466 38.487 0.049 0.000 0.984 57 N HN 0.499 nan 8.380 nan 0.000 0.453 58 N N -0.884 117.884 118.700 0.113 0.000 2.194 58 N HA 0.046 4.798 4.740 0.019 0.000 0.231 58 N C 0.687 176.261 175.510 0.107 0.000 1.247 58 N CA -0.529 52.574 53.050 0.089 0.000 0.884 58 N CB -0.004 38.522 38.487 0.065 0.000 1.146 58 N HN 0.272 nan 8.380 nan 0.000 0.516 59 W N 1.130 122.428 121.300 -0.002 0.000 2.325 59 W HA -0.182 4.489 4.660 0.019 0.000 0.299 59 W C 0.903 177.443 176.519 0.036 0.000 1.215 59 W CA 1.135 58.480 57.345 -0.001 0.000 1.244 59 W CB -0.071 29.376 29.460 -0.022 0.000 1.140 59 W HN 0.078 nan 8.180 nan 0.000 0.523 60 I N 0.934 121.509 120.570 0.008 0.000 2.286 60 I HA -0.305 3.876 4.170 0.019 0.000 0.248 60 I C 2.371 178.430 176.117 -0.097 0.000 1.115 60 I CA 1.678 62.954 61.300 -0.039 0.000 1.392 60 I CB -0.659 37.363 38.000 0.038 0.000 1.065 60 I HN -0.049 nan 8.210 nan 0.000 0.418 61 E N 0.501 120.649 120.200 -0.087 0.000 2.085 61 E HA -0.235 4.126 4.350 0.019 0.000 0.194 61 E C 2.298 178.794 176.600 -0.173 0.000 0.994 61 E CA 1.429 57.771 56.400 -0.096 0.000 0.801 61 E CB -0.133 29.531 29.700 -0.060 0.000 0.743 61 E HN 0.492 nan 8.360 nan 0.000 0.453 62 I N 0.077 120.463 120.570 -0.307 0.000 2.202 62 I HA -0.270 3.911 4.170 0.019 0.000 0.242 62 I C 2.366 178.152 176.117 -0.550 0.000 1.091 62 I CA 1.057 62.094 61.300 -0.439 0.000 1.368 62 I CB -0.291 37.336 38.000 -0.623 0.000 1.058 62 I HN 0.147 nan 8.210 nan 0.000 0.410 63 Y N 1.916 121.708 120.300 -0.847 0.000 2.070 63 Y HA -0.338 4.221 4.550 0.015 0.000 0.280 63 Y C 2.309 177.960 175.900 -0.414 0.000 1.148 63 Y CA 2.188 59.874 58.100 -0.691 0.000 1.125 63 Y CB -0.615 37.491 38.460 -0.590 0.000 0.975 63 Y HN 0.154 nan 8.280 nan 0.000 0.492 64 N N -0.534 117.829 118.700 -0.561 0.000 2.069 64 N HA -0.308 4.443 4.740 0.019 0.000 0.196 64 N C 1.764 176.984 175.510 -0.483 0.000 1.024 64 N CA 1.599 54.343 53.050 -0.509 0.000 0.869 64 N CB -0.518 37.835 38.487 -0.224 0.000 1.035 64 N HN 0.415 nan 8.380 nan 0.000 0.434 65 F N 1.595 121.265 119.950 -0.466 0.000 2.102 65 F HA -0.180 4.356 4.527 0.015 0.000 0.298 65 F C 2.142 177.673 175.800 -0.448 0.000 1.105 65 F CA 1.032 58.809 58.000 -0.371 0.000 1.239 65 F CB -0.279 38.584 39.000 -0.228 0.000 0.991 65 F HN -0.203 nan 8.300 nan 0.000 0.474 66 V N 0.512 120.146 119.914 -0.466 0.000 2.295 66 V HA -0.347 3.784 4.120 0.019 0.000 0.246 66 V C 2.411 178.032 176.094 -0.789 0.000 1.049 66 V CA 2.309 64.124 62.300 -0.808 0.000 1.024 66 V CB -0.941 30.265 31.823 -1.028 0.000 0.648 66 V HN 0.466 nan 8.190 nan 0.000 0.447 67 Q N 0.169 119.457 119.800 -0.853 0.000 2.096 67 Q HA -0.320 4.032 4.340 0.019 0.000 0.204 67 Q C 2.380 178.064 176.000 -0.527 0.000 0.982 67 Q CA 2.403 57.801 55.803 -0.674 0.000 0.850 67 Q CB -0.132 28.120 28.738 -0.810 0.000 0.901 67 Q HN 0.849 nan 8.270 nan 0.000 0.422 68 Q N -0.526 118.888 119.800 -0.642 0.000 2.230 68 Q HA -0.142 4.209 4.340 0.019 0.000 0.202 68 Q C 1.817 177.426 176.000 -0.652 0.000 0.963 68 Q CA 0.760 56.128 55.803 -0.725 0.000 0.866 68 Q CB -0.011 28.160 28.738 -0.944 0.000 0.931 68 Q HN 0.321 nan 8.270 nan 0.000 0.452 69 L N 0.960 121.866 121.223 -0.527 0.000 2.072 69 L HA 0.046 4.398 4.340 0.019 0.000 0.205 69 L C 2.473 179.276 176.870 -0.113 0.000 1.079 69 L CA 1.887 56.588 54.840 -0.231 0.000 0.752 69 L CB -1.117 40.949 42.059 0.012 0.000 0.906 69 L HN 0.393 nan 8.230 nan 0.000 0.436 70 A N -1.254 121.498 122.820 -0.113 0.000 2.019 70 A HA -0.209 4.122 4.320 0.019 0.000 0.219 70 A C 2.201 179.760 177.584 -0.041 0.000 1.164 70 A CA 1.669 53.714 52.037 0.013 0.000 0.644 70 A CB -0.404 18.616 19.000 0.034 0.000 0.805 70 A HN 0.528 nan 8.150 nan 0.000 0.449 71 E N -1.296 118.816 120.200 -0.147 0.000 2.230 71 E HA -0.090 4.271 4.350 0.019 0.000 0.192 71 E C 2.188 178.709 176.600 -0.133 0.000 0.987 71 E CA 0.708 57.029 56.400 -0.132 0.000 0.841 71 E CB 0.031 29.625 29.700 -0.176 0.000 0.783 71 E HN 0.545 nan 8.360 nan 0.000 0.481 72 R N 0.505 120.871 120.500 -0.223 0.000 2.062 72 R HA -0.047 4.304 4.340 0.019 0.000 0.229 72 R C 0.199 176.347 176.300 -0.254 0.000 1.128 72 R CA 1.091 57.004 56.100 -0.313 0.000 0.960 72 R CB -0.220 29.767 30.300 -0.521 0.000 0.855 72 R HN -0.075 nan 8.270 nan 0.000 0.432 73 F N 0.978 120.953 119.950 0.042 0.000 2.541 73 F HA 0.279 4.818 4.527 0.020 0.000 0.351 73 F C 0.702 176.526 175.800 0.041 0.000 1.209 73 F CA -0.819 57.208 58.000 0.045 0.000 1.277 73 F CB 0.928 39.962 39.000 0.057 0.000 1.632 73 F HN -0.169 nan 8.300 nan 0.000 0.619 74 V N 0.320 120.337 119.914 0.172 0.000 3.660 74 V HA -0.016 4.116 4.120 0.019 0.000 0.276 74 V C 0.949 177.095 176.094 0.086 0.000 1.317 74 V CA 0.274 62.633 62.300 0.097 0.000 1.097 74 V CB -0.314 31.536 31.823 0.046 0.000 0.863 74 V HN 0.612 nan 8.190 nan 0.000 0.438 75 S N 2.252 118.019 115.700 0.110 0.000 2.558 75 S HA 0.051 4.532 4.470 0.019 0.000 0.291 75 S C -1.048 173.583 174.600 0.052 0.000 1.306 75 S CA -0.426 57.820 58.200 0.076 0.000 1.056 75 S CB 0.273 63.524 63.200 0.085 0.000 0.836 75 S HN 0.331 nan 8.310 nan 0.000 0.504 76 P HA -0.014 nan 4.420 nan 0.000 0.229 76 P C 0.935 178.238 177.300 0.004 0.000 1.160 76 P CA 0.741 63.850 63.100 0.015 0.000 0.777 76 P CB 0.155 31.859 31.700 0.008 0.000 0.814 77 E N -0.947 119.254 120.200 0.001 0.000 2.208 77 E HA 0.022 4.383 4.350 0.019 0.000 0.193 77 E C 0.827 177.415 176.600 -0.020 0.000 0.988 77 E CA 0.265 56.654 56.400 -0.020 0.000 0.828 77 E CB -0.215 29.462 29.700 -0.038 0.000 0.763 77 E HN 0.193 nan 8.360 nan 0.000 0.478 78 M N 0.902 120.507 119.600 0.009 0.000 2.211 78 M HA 0.215 4.707 4.480 0.019 0.000 0.356 78 M C -0.582 175.719 176.300 0.002 0.000 1.216 78 M CA 0.367 55.678 55.300 0.018 0.000 1.134 78 M CB 0.991 33.632 32.600 0.069 0.000 1.564 78 M HN -0.200 nan 8.290 nan 0.000 0.463 79 R N 4.346 124.828 120.500 -0.030 0.000 2.599 79 R HA 0.760 5.111 4.340 0.019 0.000 0.295 79 R C -1.499 174.727 176.300 -0.124 0.000 0.963 79 R CA -0.796 55.260 56.100 -0.073 0.000 0.883 79 R CB 1.380 31.627 30.300 -0.089 0.000 1.171 79 R HN 0.616 nan 8.270 nan 0.000 0.450 80 L N -0.509 120.633 121.223 -0.136 0.000 2.323 80 L HA 0.763 5.114 4.340 0.019 0.000 0.265 80 L C -0.199 176.512 176.870 -0.264 0.000 1.012 80 L CA -1.016 53.735 54.840 -0.149 0.000 0.820 80 L CB 2.017 44.113 42.059 0.063 0.000 1.334 80 L HN 0.463 nan 8.230 nan 0.000 0.427 81 S N 0.277 115.862 115.700 -0.191 0.000 2.541 81 S HA 0.784 5.265 4.470 0.019 0.000 0.280 81 S C -1.478 173.263 174.600 0.236 0.000 1.112 81 S CA -0.433 57.707 58.200 -0.100 0.000 0.925 81 S CB 0.979 64.178 63.200 -0.001 0.000 1.067 81 S HN 0.346 nan 8.310 nan 0.000 0.479 82 F N 3.815 123.902 119.950 0.227 0.000 2.427 82 F HA 0.613 5.154 4.527 0.023 0.000 0.346 82 F C 0.156 176.111 175.800 0.258 0.000 1.120 82 F CA -1.434 56.727 58.000 0.269 0.000 1.033 82 F CB 1.024 40.137 39.000 0.188 0.000 1.126 82 F HN 0.391 nan 8.300 nan 0.000 0.462 83 I N 4.109 124.978 120.570 0.498 0.000 2.465 83 I HA 0.568 4.750 4.170 0.019 0.000 0.291 83 I C -0.700 175.640 176.117 0.370 0.000 1.014 83 I CA -1.216 60.311 61.300 0.378 0.000 1.093 83 I CB 2.077 40.286 38.000 0.349 0.000 1.267 83 I HN 0.359 nan 8.210 nan 0.000 0.431 84 V N 3.446 123.533 119.914 0.289 0.000 2.715 84 V HA 0.753 4.884 4.120 0.019 0.000 0.310 84 V C -0.879 175.357 176.094 0.236 0.000 1.054 84 V CA -0.691 61.738 62.300 0.216 0.000 0.928 84 V CB 1.588 33.468 31.823 0.094 0.000 1.007 84 V HN 0.643 nan 8.190 nan 0.000 0.437 85 F N 2.305 122.313 119.950 0.097 0.000 2.581 85 F HA 0.937 5.477 4.527 0.020 0.000 0.311 85 F C 0.158 175.976 175.800 0.030 0.000 1.113 85 F CA 0.146 58.180 58.000 0.056 0.000 0.935 85 F CB 1.551 40.599 39.000 0.079 0.000 1.232 85 F HN 0.734 nan 8.300 nan 0.000 0.445 86 S N 1.017 116.770 115.700 0.088 0.000 3.576 86 S HA 0.206 4.688 4.470 0.019 0.000 0.179 86 S C 1.208 175.824 174.600 0.026 0.000 0.977 86 S CA 0.470 58.689 58.200 0.031 0.000 1.189 86 S CB -0.218 62.929 63.200 -0.090 0.000 1.443 86 S HN 0.943 nan 8.310 nan 0.000 0.874 87 S N 0.606 116.210 115.700 -0.160 0.000 2.501 87 S HA 0.263 4.744 4.470 0.019 0.000 0.220 87 S C 0.543 174.968 174.600 -0.291 0.000 0.997 87 S CA -0.088 57.848 58.200 -0.441 0.000 0.919 87 S CB -0.229 62.707 63.200 -0.441 0.000 0.778 87 S HN 0.429 nan 8.310 nan 0.000 0.523 88 Q N 0.364 120.103 119.800 -0.102 0.000 2.378 88 Q HA 0.818 5.169 4.340 0.019 0.000 0.276 88 Q C -1.076 174.959 176.000 0.058 0.000 1.083 88 Q CA -0.650 55.138 55.803 -0.025 0.000 0.856 88 Q CB 2.025 30.748 28.738 -0.025 0.000 1.383 88 Q HN 0.360 nan 8.270 nan 0.000 0.458 89 A N 0.456 123.316 122.820 0.066 0.000 2.355 89 A HA 0.828 5.160 4.320 0.019 0.000 0.317 89 A C -0.866 176.774 177.584 0.092 0.000 1.094 89 A CA -0.368 51.742 52.037 0.122 0.000 0.764 89 A CB 1.327 20.387 19.000 0.099 0.000 1.230 89 A HN 0.531 nan 8.150 nan 0.000 0.448 90 T N 2.181 116.805 114.554 0.118 0.000 2.952 90 T HA 0.410 4.771 4.350 0.019 0.000 0.305 90 T C -0.441 174.342 174.700 0.138 0.000 1.064 90 T CA -0.210 61.949 62.100 0.100 0.000 1.008 90 T CB 0.972 69.882 68.868 0.070 0.000 1.078 90 T HN 0.489 nan 8.240 nan 0.000 0.459 91 I N 4.122 124.768 120.570 0.127 0.000 2.406 91 I HA 0.102 4.283 4.170 0.019 0.000 0.293 91 I C 1.089 177.292 176.117 0.145 0.000 1.101 91 I CA -0.216 61.175 61.300 0.151 0.000 1.334 91 I CB 0.454 38.528 38.000 0.125 0.000 1.421 91 I HN 0.636 nan 8.210 nan 0.000 0.513 92 I N 6.367 127.055 120.570 0.196 0.000 2.584 92 I HA -0.002 4.179 4.170 0.019 0.000 0.255 92 I C 0.502 176.723 176.117 0.174 0.000 1.145 92 I CA 1.069 62.486 61.300 0.195 0.000 1.462 92 I CB 0.009 38.169 38.000 0.267 0.000 1.102 92 I HN 0.403 nan 8.210 nan 0.000 0.433 93 L N 2.169 123.488 121.223 0.159 0.000 2.457 93 L HA 0.548 4.899 4.340 0.019 0.000 0.266 93 L C -2.804 174.059 176.870 -0.012 0.000 0.979 93 L CA -1.676 53.170 54.840 0.011 0.000 0.857 93 L CB 1.619 43.557 42.059 -0.203 0.000 1.213 93 L HN -0.245 nan 8.230 nan 0.000 0.418 94 P HA 0.007 nan 4.420 nan 0.000 0.266 94 P C -0.510 176.771 177.300 -0.030 0.000 1.193 94 P CA -0.169 62.946 63.100 0.024 0.000 0.770 94 P CB 0.403 32.118 31.700 0.024 0.000 0.836 95 L N 2.957 124.176 121.223 -0.007 0.000 2.640 95 L HA 0.129 4.480 4.340 0.019 0.000 0.280 95 L C 0.279 177.101 176.870 -0.080 0.000 1.229 95 L CA 1.836 56.621 54.840 -0.091 0.000 0.919 95 L CB -0.562 41.460 42.059 -0.061 0.000 1.168 95 L HN 0.415 nan 8.230 nan 0.000 0.496 96 T N 2.551 117.036 114.554 -0.116 0.000 2.957 96 T HA 0.537 4.898 4.350 0.019 0.000 0.336 96 T C 0.421 175.073 174.700 -0.080 0.000 1.462 96 T CA -0.152 61.898 62.100 -0.083 0.000 1.073 96 T CB 1.138 69.961 68.868 -0.076 0.000 1.319 96 T HN 0.645 nan 8.240 nan 0.000 0.485 97 G N 1.202 109.972 108.800 -0.049 0.000 3.044 97 G HA2 0.181 4.152 3.960 0.019 0.000 0.223 97 G HA3 0.181 4.152 3.960 0.019 0.000 0.223 97 G C 0.328 175.215 174.900 -0.022 0.000 1.123 97 G CA -0.097 44.984 45.100 -0.032 0.000 0.765 97 G HN 0.751 nan 8.290 nan 0.000 0.546 98 D N 0.549 120.934 120.400 -0.026 0.000 2.417 98 D HA 0.075 4.726 4.640 0.019 0.000 0.250 98 D C 1.130 177.421 176.300 -0.015 0.000 1.166 98 D CA -0.377 53.613 54.000 -0.017 0.000 0.881 98 D CB 0.896 41.686 40.800 -0.015 0.000 1.164 98 D HN -0.130 nan 8.370 nan 0.000 0.467 99 R N 2.998 123.497 120.500 -0.003 0.000 2.090 99 R HA -0.032 4.319 4.340 0.019 0.000 0.228 99 R C 2.071 178.376 176.300 0.008 0.000 1.110 99 R CA 1.082 57.185 56.100 0.005 0.000 0.973 99 R CB -1.112 29.194 30.300 0.010 0.000 0.869 99 R HN 0.653 nan 8.270 nan 0.000 0.440 100 G N 1.340 110.144 108.800 0.006 0.000 2.446 100 G HA2 -0.278 3.693 3.960 0.019 0.000 0.217 100 G HA3 -0.278 3.693 3.960 0.019 0.000 0.217 100 G C 1.380 176.287 174.900 0.012 0.000 1.168 100 G CA 0.770 45.876 45.100 0.010 0.000 0.771 100 G HN 0.318 nan 8.290 nan 0.000 0.551 101 K N -0.248 120.150 120.400 -0.002 0.000 2.057 101 K HA 0.025 4.357 4.320 0.019 0.000 0.207 101 K C 2.425 179.016 176.600 -0.015 0.000 1.049 101 K CA 0.865 57.145 56.287 -0.010 0.000 0.931 101 K CB -0.213 32.269 32.500 -0.031 0.000 0.714 101 K HN 0.306 nan 8.250 nan 0.000 0.440 102 I N 0.671 121.224 120.570 -0.029 0.000 2.113 102 I HA -0.326 3.855 4.170 0.019 0.000 0.238 102 I C 2.596 178.778 176.117 0.109 0.000 1.070 102 I CA 1.161 62.443 61.300 -0.029 0.000 1.332 102 I CB -0.386 37.602 38.000 -0.021 0.000 1.044 102 I HN 0.125 nan 8.210 nan 0.000 0.402 103 S N 0.446 116.196 115.700 0.084 0.000 2.378 103 S HA -0.374 4.108 4.470 0.019 0.000 0.229 103 S C 2.152 176.818 174.600 0.111 0.000 1.052 103 S CA 2.448 60.705 58.200 0.094 0.000 1.084 103 S CB -0.314 62.918 63.200 0.054 0.000 0.950 103 S HN 0.323 nan 8.310 nan 0.000 0.440 104 K N 0.364 120.815 120.400 0.085 0.000 2.057 104 K HA -0.010 4.322 4.320 0.019 0.000 0.207 104 K C 2.109 178.790 176.600 0.134 0.000 1.049 104 K CA 1.659 57.996 56.287 0.084 0.000 0.931 104 K CB -1.091 31.442 32.500 0.054 0.000 0.714 104 K HN 0.397 nan 8.250 nan 0.000 0.440 105 G N 0.830 109.738 108.800 0.180 0.000 2.442 105 G HA2 -0.226 3.745 3.960 0.019 0.000 0.219 105 G HA3 -0.226 3.745 3.960 0.019 0.000 0.219 105 G C 1.450 176.622 174.900 0.453 0.000 1.141 105 G CA 1.058 46.364 45.100 0.343 0.000 0.763 105 G HN 0.273 nan 8.290 nan 0.000 0.554 106 L N 0.091 121.557 121.223 0.404 0.000 2.027 106 L HA -0.028 4.323 4.340 0.019 0.000 0.206 106 L C 2.951 179.939 176.870 0.196 0.000 1.074 106 L CA 0.945 55.970 54.840 0.309 0.000 0.745 106 L CB -0.328 41.897 42.059 0.276 0.000 0.898 106 L HN 0.108 nan 8.230 nan 0.000 0.433 107 E N 0.205 120.480 120.200 0.126 0.000 2.085 107 E HA -0.229 4.132 4.350 0.019 0.000 0.194 107 E C 1.787 178.403 176.600 0.028 0.000 0.994 107 E CA 1.237 57.660 56.400 0.039 0.000 0.801 107 E CB -0.421 29.301 29.700 0.038 0.000 0.743 107 E HN 0.458 nan 8.360 nan 0.000 0.453 108 D N 0.638 121.089 120.400 0.086 0.000 2.104 108 D HA -0.121 4.530 4.640 0.019 0.000 0.194 108 D C 2.231 178.587 176.300 0.093 0.000 0.994 108 D CA 0.660 54.712 54.000 0.087 0.000 0.830 108 D CB -0.315 40.565 40.800 0.134 0.000 0.959 108 D HN 0.155 nan 8.370 nan 0.000 0.452 109 L N 0.556 121.870 121.223 0.152 0.000 2.083 109 L HA -0.139 4.212 4.340 0.019 0.000 0.209 109 L C 2.435 179.437 176.870 0.219 0.000 1.083 109 L CA 0.926 55.917 54.840 0.250 0.000 0.752 109 L CB -0.248 41.962 42.059 0.252 0.000 0.899 109 L HN -0.027 nan 8.230 nan 0.000 0.433 110 K N 0.110 120.443 120.400 -0.112 0.000 2.280 110 K HA -0.133 4.198 4.320 0.019 0.000 0.202 110 K C 1.999 178.550 176.600 -0.082 0.000 1.047 110 K CA 0.993 57.088 56.287 -0.320 0.000 0.942 110 K CB 0.075 32.270 32.500 -0.510 0.000 0.739 110 K HN 0.326 nan 8.250 nan 0.000 0.457 111 R N 0.316 120.786 120.500 -0.049 0.000 2.276 111 R HA 0.070 4.421 4.340 0.019 0.000 0.196 111 R C 0.473 176.696 176.300 -0.128 0.000 0.961 111 R CA 0.027 56.085 56.100 -0.070 0.000 1.024 111 R CB -0.002 30.266 30.300 -0.054 0.000 0.940 111 R HN -0.090 nan 8.270 nan 0.000 0.480 112 V N 2.270 122.071 119.914 -0.188 0.000 2.539 112 V HA -0.102 4.029 4.120 0.019 0.000 0.300 112 V C 0.662 176.419 176.094 -0.562 0.000 1.019 112 V CA 0.809 62.825 62.300 -0.472 0.000 1.160 112 V CB 0.865 32.173 31.823 -0.857 0.000 0.901 112 V HN 0.090 nan 8.190 nan 0.000 0.481 113 S N 7.265 122.721 115.700 -0.406 0.000 2.461 113 S HA 0.458 4.939 4.470 0.019 0.000 0.322 113 S C -2.316 172.077 174.600 -0.345 0.000 1.063 113 S CA -1.156 56.861 58.200 -0.305 0.000 1.120 113 S CB 0.973 64.066 63.200 -0.179 0.000 0.968 113 S HN 0.615 nan 8.310 nan 0.000 0.467 114 P HA 0.384 nan 4.420 nan 0.000 0.276 114 P C -1.121 176.077 177.300 -0.169 0.000 1.243 114 P CA -0.257 62.657 63.100 -0.310 0.000 0.768 114 P CB 0.922 32.484 31.700 -0.231 0.000 0.856 115 V N 2.474 122.293 119.914 -0.158 0.000 3.036 115 V HA 0.740 4.871 4.120 0.019 0.000 0.288 115 V C -0.264 175.771 176.094 -0.097 0.000 1.407 115 V CA 0.655 62.892 62.300 -0.104 0.000 0.983 115 V CB 1.627 33.390 31.823 -0.100 0.000 1.128 115 V HN 0.940 nan 8.190 nan 0.000 0.439 116 G N 4.446 113.207 108.800 -0.066 0.000 2.384 116 G HA2 0.087 4.058 3.960 0.019 0.000 0.668 116 G HA3 0.087 4.058 3.960 0.019 0.000 0.668 116 G C -0.934 173.948 174.900 -0.030 0.000 1.280 116 G CA -0.278 44.782 45.100 -0.066 0.000 0.992 116 G HN 0.796 nan 8.290 nan 0.000 0.512 117 E N -0.748 119.423 120.200 -0.049 0.000 2.622 117 E HA 0.543 4.904 4.350 0.019 0.000 0.255 117 E C 0.246 176.932 176.600 0.143 0.000 1.313 117 E CA 0.159 56.582 56.400 0.038 0.000 1.011 117 E CB 0.451 30.157 29.700 0.009 0.000 1.173 117 E HN 0.469 nan 8.360 nan 0.000 0.601 118 T N 1.717 116.481 114.554 0.350 0.000 3.378 118 T HA 0.199 4.561 4.350 0.019 0.000 0.359 118 T C -0.677 174.432 174.700 0.681 0.000 1.815 118 T CA -0.366 62.038 62.100 0.507 0.000 1.509 118 T CB -0.513 68.588 68.868 0.388 0.000 1.049 118 T HN 0.181 nan 8.240 nan 0.000 0.705 119 Y N 1.901 122.391 120.300 0.316 0.000 2.735 119 Y HA 0.324 4.885 4.550 0.018 0.000 0.354 119 Y C 1.431 177.153 175.900 -0.298 0.000 1.288 119 Y CA -2.243 55.925 58.100 0.114 0.000 1.836 119 Y CB -1.002 37.451 38.460 -0.011 0.000 1.920 119 Y HN 0.533 nan 8.280 nan 0.000 0.438 120 I N 0.924 121.314 120.570 -0.300 0.000 2.248 120 I HA -0.386 3.796 4.170 0.019 0.000 0.248 120 I C 2.705 178.525 176.117 -0.494 0.000 1.107 120 I CA 1.566 62.274 61.300 -0.986 0.000 1.373 120 I CB 0.003 37.763 38.000 -0.400 0.000 1.055 120 I HN 0.559 nan 8.210 nan 0.000 0.418 121 H N -0.062 118.855 119.070 -0.255 0.000 2.421 121 H HA -0.141 4.426 4.556 0.018 0.000 0.298 121 H C 1.615 176.864 175.328 -0.131 0.000 1.087 121 H CA 1.321 57.280 56.048 -0.149 0.000 1.330 121 H CB -0.756 28.957 29.762 -0.080 0.000 1.388 121 H HN 0.410 nan 8.280 nan 0.000 0.526 122 E N 1.016 120.850 120.200 -0.611 0.000 2.150 122 E HA -0.045 4.317 4.350 0.019 0.000 0.193 122 E C 2.553 179.064 176.600 -0.149 0.000 0.985 122 E CA 0.849 57.048 56.400 -0.335 0.000 0.814 122 E CB -0.562 28.980 29.700 -0.264 0.000 0.752 122 E HN 0.700 nan 8.360 nan 0.000 0.466 123 G N 1.391 110.072 108.800 -0.198 0.000 2.404 123 G HA2 -0.207 3.764 3.960 0.019 0.000 0.215 123 G HA3 -0.207 3.764 3.960 0.019 0.000 0.215 123 G C 1.733 176.619 174.900 -0.023 0.000 1.174 123 G CA 0.534 45.606 45.100 -0.046 0.000 0.780 123 G HN 0.184 nan 8.290 nan 0.000 0.537 124 L N 0.008 121.182 121.223 -0.082 0.000 2.131 124 L HA 0.007 4.358 4.340 0.019 0.000 0.210 124 L C 2.780 179.625 176.870 -0.043 0.000 1.092 124 L CA 1.129 55.946 54.840 -0.038 0.000 0.759 124 L CB -0.322 41.719 42.059 -0.030 0.000 0.903 124 L HN 0.151 nan 8.230 nan 0.000 0.435 125 K N 0.553 120.925 120.400 -0.047 0.000 2.032 125 K HA -0.176 4.155 4.320 0.019 0.000 0.209 125 K C 2.151 178.731 176.600 -0.033 0.000 1.048 125 K CA 1.428 57.691 56.287 -0.040 0.000 0.927 125 K CB -0.144 32.327 32.500 -0.048 0.000 0.712 125 K HN 0.225 nan 8.250 nan 0.000 0.441 126 L N 0.062 121.278 121.223 -0.012 0.000 2.083 126 L HA -0.176 4.175 4.340 0.019 0.000 0.209 126 L C 2.495 179.367 176.870 0.004 0.000 1.083 126 L CA 0.999 55.850 54.840 0.019 0.000 0.752 126 L CB -0.489 41.609 42.059 0.064 0.000 0.899 126 L HN 0.286 nan 8.230 nan 0.000 0.433 127 A N 0.548 123.349 122.820 -0.032 0.000 1.865 127 A HA -0.247 4.085 4.320 0.019 0.000 0.217 127 A C 2.010 179.389 177.584 -0.341 0.000 1.191 127 A CA 2.107 54.017 52.037 -0.212 0.000 0.623 127 A CB -0.655 18.240 19.000 -0.175 0.000 0.826 127 A HN 0.422 nan 8.150 nan 0.000 0.444 128 N N 0.066 118.650 118.700 -0.194 0.000 2.094 128 N HA -0.171 4.580 4.740 0.019 0.000 0.191 128 N C 1.649 177.097 175.510 -0.103 0.000 1.023 128 N CA 1.711 54.674 53.050 -0.146 0.000 0.857 128 N CB -0.522 37.917 38.487 -0.080 0.000 1.013 128 N HN 0.691 nan 8.380 nan 0.000 0.426 129 E N 0.733 120.894 120.200 -0.065 0.000 2.038 129 E HA -0.194 4.168 4.350 0.019 0.000 0.195 129 E C 2.011 178.602 176.600 -0.014 0.000 1.000 129 E CA 1.044 57.428 56.400 -0.027 0.000 0.803 129 E CB -0.112 29.584 29.700 -0.007 0.000 0.750 129 E HN 0.450 nan 8.360 nan 0.000 0.448 130 Q N 0.179 119.974 119.800 -0.009 0.000 2.084 130 Q HA -0.178 4.173 4.340 0.019 0.000 0.202 130 Q C 2.308 178.340 176.000 0.054 0.000 0.978 130 Q CA 1.102 56.943 55.803 0.063 0.000 0.844 130 Q CB -0.105 28.748 28.738 0.193 0.000 0.898 130 Q HN 0.340 nan 8.270 nan 0.000 0.426 131 I N 0.389 120.904 120.570 -0.091 0.000 2.163 131 I HA -0.342 3.840 4.170 0.019 0.000 0.243 131 I C 2.608 178.726 176.117 0.001 0.000 1.085 131 I CA 1.326 62.595 61.300 -0.051 0.000 1.347 131 I CB -0.259 37.635 38.000 -0.177 0.000 1.044 131 I HN 0.283 nan 8.210 nan 0.000 0.408 132 Q N 1.064 120.853 119.800 -0.018 0.000 2.045 132 Q HA -0.313 4.039 4.340 0.019 0.000 0.206 132 Q C 2.168 178.176 176.000 0.013 0.000 0.991 132 Q CA 2.341 58.143 55.803 -0.003 0.000 0.851 132 Q CB -0.071 28.662 28.738 -0.009 0.000 0.911 132 Q HN 0.333 nan 8.270 nan 0.000 0.418 133 K N -0.404 120.009 120.400 0.021 0.000 2.211 133 K HA -0.052 4.279 4.320 0.019 0.000 0.203 133 K C 1.518 178.141 176.600 0.038 0.000 1.050 133 K CA 1.226 57.530 56.287 0.029 0.000 0.945 133 K CB -0.162 32.358 32.500 0.032 0.000 0.732 133 K HN 0.217 nan 8.250 nan 0.000 0.451 134 A N -0.324 122.529 122.820 0.055 0.000 2.167 134 A HA 0.245 4.576 4.320 0.019 0.000 0.214 134 A C 1.637 179.247 177.584 0.043 0.000 1.151 134 A CA 0.911 52.986 52.037 0.063 0.000 0.735 134 A CB -0.389 18.679 19.000 0.113 0.000 0.802 134 A HN 0.623 nan 8.150 nan 0.000 0.467 135 G N -3.519 105.300 108.800 0.032 0.000 2.551 135 G HA2 0.311 4.282 3.960 0.019 0.000 0.186 135 G HA3 0.311 4.282 3.960 0.019 0.000 0.186 135 G C 1.432 176.343 174.900 0.019 0.000 1.002 135 G CA 0.678 45.791 45.100 0.022 0.000 0.723 135 G HN 2.035 nan 8.290 nan 0.000 0.481 136 G N 0.461 109.275 108.800 0.024 0.000 2.543 136 G HA2 -0.244 3.727 3.960 0.019 0.000 0.286 136 G HA3 -0.244 3.727 3.960 0.019 0.000 0.286 136 G C 1.140 176.052 174.900 0.020 0.000 1.153 136 G CA 0.742 45.852 45.100 0.017 0.000 0.968 136 G HN 1.224 nan 8.290 nan 0.000 0.544 137 L N 1.741 122.972 121.223 0.014 0.000 2.263 137 L HA -0.070 4.282 4.340 0.019 0.000 0.216 137 L C 2.921 179.800 176.870 0.015 0.000 1.111 137 L CA 2.287 57.136 54.840 0.015 0.000 0.773 137 L CB -0.242 41.823 42.059 0.010 0.000 0.906 137 L HN 0.604 nan 8.230 nan 0.000 0.439 138 K N 0.213 120.621 120.400 0.013 0.000 2.063 138 K HA -0.117 4.214 4.320 0.019 0.000 0.208 138 K C 0.794 177.398 176.600 0.007 0.000 1.048 138 K CA 1.564 57.855 56.287 0.008 0.000 0.928 138 K CB -0.298 32.206 32.500 0.007 0.000 0.713 138 K HN 0.445 nan 8.250 nan 0.000 0.442 139 T N -0.279 114.288 114.554 0.022 0.000 2.922 139 T HA 0.263 4.624 4.350 0.019 0.000 0.285 139 T C -0.102 174.623 174.700 0.041 0.000 1.005 139 T CA -0.830 61.286 62.100 0.027 0.000 1.061 139 T CB 1.510 70.414 68.868 0.059 0.000 1.007 139 T HN 0.127 nan 8.240 nan 0.000 0.502 140 S N 1.961 117.678 115.700 0.029 0.000 2.405 140 S HA 0.471 4.953 4.470 0.019 0.000 0.291 140 S C -0.084 174.620 174.600 0.173 0.000 1.137 140 S CA -0.872 57.385 58.200 0.095 0.000 1.061 140 S CB 0.039 63.264 63.200 0.042 0.000 1.001 140 S HN 0.670 nan 8.310 nan 0.000 0.507 141 S N 2.853 118.662 115.700 0.181 0.000 2.503 141 S HA 0.681 5.162 4.470 0.019 0.000 0.301 141 S C -0.414 174.309 174.600 0.204 0.000 1.087 141 S CA -0.777 57.557 58.200 0.224 0.000 1.042 141 S CB 0.652 63.978 63.200 0.209 0.000 1.043 141 S HN 0.693 nan 8.310 nan 0.000 0.489 142 I N 3.195 123.898 120.570 0.222 0.000 2.534 142 I HA 0.422 4.603 4.170 0.019 0.000 0.288 142 I C -1.159 175.068 176.117 0.183 0.000 1.077 142 I CA -0.489 60.902 61.300 0.151 0.000 1.051 142 I CB 1.733 39.726 38.000 -0.013 0.000 1.234 142 I HN 0.447 nan 8.210 nan 0.000 0.425 143 I N 6.746 127.420 120.570 0.173 0.000 2.336 143 I HA 0.411 4.592 4.170 0.019 0.000 0.292 143 I C -0.341 175.863 176.117 0.144 0.000 0.991 143 I CA -0.408 60.982 61.300 0.150 0.000 1.227 143 I CB 1.471 39.538 38.000 0.111 0.000 1.366 143 I HN 0.345 nan 8.210 nan 0.000 0.466 144 I N 6.198 126.788 120.570 0.033 0.000 2.354 144 I HA 0.492 4.674 4.170 0.019 0.000 0.286 144 I C 0.165 176.390 176.117 0.181 0.000 1.007 144 I CA -0.419 60.933 61.300 0.086 0.000 1.167 144 I CB 1.475 39.440 38.000 -0.058 0.000 1.320 144 I HN 0.580 nan 8.210 nan 0.000 0.458 145 A N 7.833 130.776 122.820 0.205 0.000 2.290 145 A HA 0.741 5.072 4.320 0.019 0.000 0.310 145 A C -0.660 177.036 177.584 0.185 0.000 1.202 145 A CA -0.463 51.713 52.037 0.233 0.000 0.837 145 A CB 0.819 19.941 19.000 0.204 0.000 1.139 145 A HN 0.604 nan 8.150 nan 0.000 0.509 146 L N 2.543 123.888 121.223 0.203 0.000 2.305 146 L HA 0.713 5.064 4.340 0.019 0.000 0.284 146 L C 0.178 177.125 176.870 0.128 0.000 1.013 146 L CA 0.224 55.111 54.840 0.078 0.000 0.819 146 L CB 0.896 42.967 42.059 0.020 0.000 1.227 146 L HN 0.957 nan 8.230 nan 0.000 0.417 147 T N 0.391 114.999 114.554 0.089 0.000 2.770 147 T HA 0.176 4.537 4.350 0.019 0.000 0.323 147 T C -0.385 174.391 174.700 0.128 0.000 1.683 147 T CA -0.467 61.727 62.100 0.156 0.000 1.024 147 T CB 1.298 70.341 68.868 0.292 0.000 1.557 147 T HN 0.652 nan 8.240 nan 0.000 0.494 148 D N 0.380 120.881 120.400 0.168 0.000 2.340 148 D HA 0.260 4.912 4.640 0.019 0.000 0.220 148 D C 1.561 178.000 176.300 0.231 0.000 1.039 148 D CA 0.764 54.891 54.000 0.211 0.000 0.866 148 D CB -0.542 40.363 40.800 0.176 0.000 0.913 148 D HN 1.241 nan 8.370 nan 0.000 0.523 149 G N 0.587 109.511 108.800 0.206 0.000 2.233 149 G HA2 -0.395 3.576 3.960 0.019 0.000 0.270 149 G HA3 -0.395 3.576 3.960 0.019 0.000 0.270 149 G C 0.059 175.051 174.900 0.153 0.000 1.011 149 G CA 0.334 45.544 45.100 0.183 0.000 0.762 149 G HN 0.430 nan 8.290 nan 0.000 0.511 150 K N 0.217 120.709 120.400 0.154 0.000 2.183 150 K HA 0.564 4.895 4.320 0.019 0.000 0.272 150 K C 0.441 177.120 176.600 0.133 0.000 1.113 150 K CA -0.093 56.267 56.287 0.123 0.000 0.949 150 K CB 0.362 32.929 32.500 0.111 0.000 1.365 150 K HN 0.343 nan 8.250 nan 0.000 0.420 151 L N 1.266 122.555 121.223 0.110 0.000 2.342 151 L HA 0.499 4.851 4.340 0.019 0.000 0.271 151 L C -0.184 176.731 176.870 0.074 0.000 1.008 151 L CA -1.032 53.874 54.840 0.109 0.000 0.818 151 L CB 1.565 43.679 42.059 0.091 0.000 1.296 151 L HN 0.410 nan 8.230 nan 0.000 0.427 152 D N 0.084 120.531 120.400 0.077 0.000 2.374 152 D HA 0.572 5.223 4.640 0.019 0.000 0.239 152 D C 0.587 176.898 176.300 0.018 0.000 0.991 152 D CA 0.812 54.846 54.000 0.057 0.000 0.960 152 D CB 2.270 43.124 40.800 0.090 0.000 1.284 152 D HN 0.661 nan 8.370 nan 0.000 0.512 153 G N 0.917 109.721 108.800 0.007 0.000 2.665 153 G HA2 -0.313 3.658 3.960 0.019 0.000 0.326 153 G HA3 -0.313 3.658 3.960 0.019 0.000 0.326 153 G C 0.940 175.803 174.900 -0.062 0.000 1.231 153 G CA 0.758 45.847 45.100 -0.018 0.000 0.992 153 G HN 0.519 nan 8.290 nan 0.000 0.549 154 L N 1.259 122.428 121.223 -0.090 0.000 2.607 154 L HA 0.194 4.545 4.340 0.019 0.000 0.228 154 L C 2.703 179.454 176.870 -0.198 0.000 1.123 154 L CA 0.124 54.867 54.840 -0.162 0.000 0.890 154 L CB 0.457 42.430 42.059 -0.145 0.000 1.103 154 L HN 0.356 nan 8.230 nan 0.000 0.468 155 V N 0.393 120.205 119.914 -0.171 0.000 2.343 155 V HA -0.145 3.987 4.120 0.019 0.000 0.247 155 V C -0.206 175.814 176.094 -0.124 0.000 1.051 155 V CA 1.703 63.879 62.300 -0.206 0.000 1.036 155 V CB -1.565 30.201 31.823 -0.096 0.000 0.654 155 V HN 0.343 nan 8.190 nan 0.000 0.451 156 P HA -0.203 nan 4.420 nan 0.000 0.214 156 P C 2.182 179.424 177.300 -0.096 0.000 1.163 156 P CA 2.502 65.567 63.100 -0.059 0.000 0.889 156 P CB -0.222 31.448 31.700 -0.049 0.000 0.790 157 S N -2.514 113.086 115.700 -0.166 0.000 2.428 157 S HA -0.162 4.319 4.470 0.019 0.000 0.230 157 S C 1.954 176.417 174.600 -0.230 0.000 1.014 157 S CA 0.790 58.860 58.200 -0.217 0.000 0.957 157 S CB -1.373 61.652 63.200 -0.293 0.000 0.784 157 S HN 0.004 nan 8.310 nan 0.000 0.499 158 Y N 1.840 122.006 120.300 -0.224 0.000 2.337 158 Y HA 0.376 4.937 4.550 0.018 0.000 0.293 158 Y C 2.860 178.676 175.900 -0.139 0.000 1.123 158 Y CA -0.053 57.895 58.100 -0.253 0.000 1.201 158 Y CB -0.958 37.169 38.460 -0.555 0.000 1.011 158 Y HN 0.409 nan 8.280 nan 0.000 0.545 159 A N -0.124 122.711 122.820 0.026 0.000 1.898 159 A HA -0.195 4.136 4.320 0.019 0.000 0.216 159 A C 2.068 179.665 177.584 0.021 0.000 1.181 159 A CA 1.803 53.866 52.037 0.043 0.000 0.620 159 A CB -0.589 18.425 19.000 0.023 0.000 0.819 159 A HN 0.399 nan 8.150 nan 0.000 0.442 160 E N -0.373 119.822 120.200 -0.008 0.000 2.085 160 E HA -0.184 4.177 4.350 0.019 0.000 0.194 160 E C 2.107 178.703 176.600 -0.007 0.000 0.994 160 E CA 1.565 57.955 56.400 -0.017 0.000 0.801 160 E CB -0.063 29.613 29.700 -0.040 0.000 0.743 160 E HN 0.607 nan 8.360 nan 0.000 0.453 161 K N 0.304 120.707 120.400 0.006 0.000 2.031 161 K HA -0.186 4.145 4.320 0.019 0.000 0.205 161 K C 2.057 178.679 176.600 0.036 0.000 1.049 161 K CA 1.322 57.623 56.287 0.024 0.000 0.939 161 K CB 0.034 32.569 32.500 0.057 0.000 0.717 161 K HN -0.085 nan 8.250 nan 0.000 0.438 162 E N 0.609 120.843 120.200 0.056 0.000 2.118 162 E HA -0.149 4.212 4.350 0.019 0.000 0.195 162 E C 1.599 178.207 176.600 0.014 0.000 0.992 162 E CA 1.480 57.903 56.400 0.039 0.000 0.804 162 E CB -0.214 29.518 29.700 0.053 0.000 0.741 162 E HN 0.396 nan 8.360 nan 0.000 0.458 163 A N 0.807 123.634 122.820 0.012 0.000 1.883 163 A HA -0.264 4.068 4.320 0.019 0.000 0.217 163 A C 2.026 179.608 177.584 -0.004 0.000 1.186 163 A CA 2.052 54.090 52.037 0.001 0.000 0.624 163 A CB -0.489 18.511 19.000 -0.001 0.000 0.822 163 A HN 0.212 nan 8.150 nan 0.000 0.444 164 K N -0.592 119.806 120.400 -0.004 0.000 2.147 164 K HA -0.032 4.299 4.320 0.019 0.000 0.205 164 K C 1.734 178.331 176.600 -0.004 0.000 1.049 164 K CA 1.381 57.664 56.287 -0.007 0.000 0.936 164 K CB -0.342 32.154 32.500 -0.008 0.000 0.722 164 K HN 0.546 nan 8.250 nan 0.000 0.446 165 I N 0.579 121.148 120.570 -0.001 0.000 2.394 165 I HA -0.254 3.928 4.170 0.019 0.000 0.251 165 I C 2.243 178.353 176.117 -0.011 0.000 1.136 165 I CA 0.911 62.209 61.300 -0.003 0.000 1.425 165 I CB -0.090 37.910 38.000 0.000 0.000 1.079 165 I HN 0.069 nan 8.210 nan 0.000 0.425 166 S N 0.340 116.031 115.700 -0.014 0.000 2.355 166 S HA -0.124 4.357 4.470 0.019 0.000 0.222 166 S C 2.079 176.673 174.600 -0.010 0.000 1.031 166 S CA 1.198 59.385 58.200 -0.022 0.000 0.993 166 S CB -0.140 63.048 63.200 -0.020 0.000 0.859 166 S HN 0.339 nan 8.310 nan 0.000 0.453 167 R N 1.017 121.514 120.500 -0.006 0.000 2.120 167 R HA -0.054 4.297 4.340 0.019 0.000 0.234 167 R C 2.606 178.906 176.300 0.000 0.000 1.123 167 R CA 1.439 57.538 56.100 -0.001 0.000 0.975 167 R CB -0.392 29.903 30.300 -0.008 0.000 0.866 167 R HN 0.494 nan 8.270 nan 0.000 0.446 168 S N 0.429 116.127 115.700 -0.003 0.000 2.474 168 S HA -0.041 4.441 4.470 0.019 0.000 0.235 168 S C 1.543 176.143 174.600 -0.000 0.000 0.997 168 S CA 0.774 58.973 58.200 -0.002 0.000 0.949 168 S CB -0.011 63.188 63.200 -0.003 0.000 0.766 168 S HN 0.268 nan 8.310 nan 0.000 0.517 169 L N 0.769 121.991 121.223 -0.002 0.000 2.700 169 L HA 0.423 4.775 4.340 0.019 0.000 0.234 169 L C 1.565 178.441 176.870 0.010 0.000 1.156 169 L CA 0.199 55.038 54.840 -0.001 0.000 0.946 169 L CB -0.115 41.936 42.059 -0.013 0.000 1.216 169 L HN 0.527 nan 8.230 nan 0.000 0.493 170 G N 0.304 109.114 108.800 0.017 0.000 2.136 170 G HA2 -0.226 3.745 3.960 0.019 0.000 0.242 170 G HA3 -0.226 3.745 3.960 0.019 0.000 0.242 170 G C 0.226 175.156 174.900 0.050 0.000 0.989 170 G CA 0.070 45.188 45.100 0.031 0.000 0.682 170 G HN 0.490 nan 8.290 nan 0.000 0.522 171 A N -0.202 122.643 122.820 0.043 0.000 2.306 171 A HA 0.885 5.216 4.320 0.019 0.000 0.330 171 A C 0.466 178.090 177.584 0.066 0.000 1.146 171 A CA 0.509 52.585 52.037 0.065 0.000 0.827 171 A CB 1.151 20.174 19.000 0.038 0.000 1.178 171 A HN 1.347 nan 8.150 nan 0.000 0.490 172 S N 0.222 115.987 115.700 0.109 0.000 2.509 172 S HA 0.602 5.083 4.470 0.019 0.000 0.297 172 S C -0.482 174.202 174.600 0.140 0.000 1.118 172 S CA -0.674 57.585 58.200 0.098 0.000 1.074 172 S CB 1.496 64.787 63.200 0.153 0.000 1.038 172 S HN 0.598 nan 8.310 nan 0.000 0.498 173 V N 3.143 123.076 119.914 0.032 0.000 2.370 173 V HA 0.421 4.552 4.120 0.019 0.000 0.283 173 V C -1.294 174.780 176.094 -0.033 0.000 1.023 173 V CA -0.620 61.721 62.300 0.068 0.000 0.857 173 V CB 0.200 32.038 31.823 0.024 0.000 0.985 173 V HN 0.836 nan 8.190 nan 0.000 0.443 174 Y N 2.343 122.673 120.300 0.050 0.000 2.409 174 Y HA 0.638 5.199 4.550 0.017 0.000 0.339 174 Y C 0.211 176.154 175.900 0.072 0.000 1.033 174 Y CA -0.705 57.442 58.100 0.078 0.000 1.094 174 Y CB 1.949 40.493 38.460 0.140 0.000 1.210 174 Y HN 0.582 nan 8.280 nan 0.000 0.456 175 C N 2.793 122.203 119.300 0.183 0.000 2.396 175 C HA 0.673 5.145 4.460 0.019 0.000 0.321 175 C C -0.501 174.515 174.990 0.044 0.000 1.233 175 C CA -1.206 57.870 59.018 0.096 0.000 1.440 175 C CB 0.492 28.249 27.740 0.029 0.000 2.110 175 C HN 0.538 nan 8.230 nan 0.000 0.473 176 V N 3.083 122.983 119.914 -0.022 0.000 2.347 176 V HA 0.623 4.754 4.120 0.019 0.000 0.280 176 V C 0.843 176.740 176.094 -0.329 0.000 1.021 176 V CA -0.013 62.182 62.300 -0.175 0.000 0.847 176 V CB 1.370 32.983 31.823 -0.350 0.000 0.990 176 V HN 1.081 nan 8.190 nan 0.000 0.444 177 G N 3.969 112.389 108.800 -0.633 0.000 2.370 177 G HA2 0.483 4.454 3.960 0.019 0.000 0.272 177 G HA3 0.483 4.454 3.960 0.019 0.000 0.272 177 G C -0.483 174.187 174.900 -0.384 0.000 1.208 177 G CA -0.211 44.334 45.100 -0.924 0.000 0.856 177 G HN 0.570 nan 8.290 nan 0.000 0.500 178 V N 4.119 123.997 119.914 -0.061 0.000 2.427 178 V HA 0.501 4.632 4.120 0.019 0.000 0.286 178 V C 1.049 177.269 176.094 0.210 0.000 1.034 178 V CA -0.397 61.938 62.300 0.058 0.000 0.893 178 V CB 0.399 32.240 31.823 0.030 0.000 0.982 178 V HN 0.940 nan 8.190 nan 0.000 0.452 179 L N 1.652 122.985 121.223 0.183 0.000 6.889 179 L HA -0.228 4.124 4.340 0.019 0.000 0.053 179 L C 0.744 177.724 176.870 0.183 0.000 1.907 179 L CA 1.675 56.611 54.840 0.160 0.000 1.578 179 L CB -0.630 41.495 42.059 0.110 0.000 2.819 179 L HN 1.039 nan 8.230 nan 0.000 1.095 180 D N 1.358 121.807 120.400 0.082 0.000 2.631 180 D HA 0.306 4.957 4.640 0.019 0.000 0.227 180 D C -0.069 176.186 176.300 -0.076 0.000 1.146 180 D CA -0.364 53.606 54.000 -0.051 0.000 1.009 180 D CB -0.648 40.120 40.800 -0.055 0.000 1.057 180 D HN 0.351 nan 8.370 nan 0.000 0.509 181 F N -0.347 119.620 119.950 0.027 0.000 2.490 181 F HA 0.331 4.863 4.527 0.009 0.000 0.336 181 F C 0.560 176.376 175.800 0.027 0.000 1.178 181 F CA -0.840 57.179 58.000 0.033 0.000 1.301 181 F CB 0.487 39.507 39.000 0.033 0.000 1.175 181 F HN -0.157 nan 8.300 nan 0.000 0.593 182 E N 2.375 122.676 120.200 0.167 0.000 2.070 182 E HA -0.012 4.350 4.350 0.019 0.000 0.282 182 E C 0.642 177.343 176.600 0.168 0.000 1.104 182 E CA -0.077 56.367 56.400 0.073 0.000 0.876 182 E CB 1.354 31.100 29.700 0.077 0.000 1.055 182 E HN 0.798 nan 8.360 nan 0.000 0.401 183 Q N 4.216 124.054 119.800 0.062 0.000 2.014 183 Q HA -0.221 4.131 4.340 0.019 0.000 0.207 183 Q C 1.844 177.905 176.000 0.101 0.000 0.993 183 Q CA 2.585 58.477 55.803 0.148 0.000 0.850 183 Q CB -0.318 28.445 28.738 0.042 0.000 0.916 183 Q HN 0.642 nan 8.270 nan 0.000 0.417 184 A N -0.110 122.736 122.820 0.044 0.000 1.908 184 A HA -0.285 4.046 4.320 0.019 0.000 0.218 184 A C 2.101 179.705 177.584 0.033 0.000 1.181 184 A CA 2.034 54.087 52.037 0.025 0.000 0.627 184 A CB -0.947 18.057 19.000 0.007 0.000 0.818 184 A HN 0.560 nan 8.150 nan 0.000 0.445 185 Q N 0.016 119.846 119.800 0.050 0.000 2.084 185 Q HA -0.080 4.271 4.340 0.019 0.000 0.202 185 Q C 1.793 177.825 176.000 0.053 0.000 0.978 185 Q CA 1.810 57.642 55.803 0.049 0.000 0.844 185 Q CB -0.478 28.299 28.738 0.065 0.000 0.898 185 Q HN 0.666 nan 8.270 nan 0.000 0.426 186 L N -0.065 121.207 121.223 0.080 0.000 2.217 186 L HA -0.085 4.266 4.340 0.019 0.000 0.211 186 L C 2.130 179.010 176.870 0.016 0.000 1.107 186 L CA 1.091 55.967 54.840 0.059 0.000 0.783 186 L CB -0.431 41.674 42.059 0.076 0.000 0.919 186 L HN 0.315 nan 8.230 nan 0.000 0.442 187 E N 0.265 120.472 120.200 0.011 0.000 2.106 187 E HA -0.164 4.197 4.350 0.019 0.000 0.192 187 E C 2.159 178.744 176.600 -0.025 0.000 0.984 187 E CA 0.679 57.066 56.400 -0.021 0.000 0.806 187 E CB -0.015 29.674 29.700 -0.019 0.000 0.750 187 E HN 0.390 nan 8.360 nan 0.000 0.458 188 R N 0.229 120.722 120.500 -0.012 0.000 2.285 188 R HA -0.030 4.321 4.340 0.019 0.000 0.213 188 R C 1.945 178.236 176.300 -0.015 0.000 1.068 188 R CA 0.657 56.748 56.100 -0.016 0.000 1.004 188 R CB 0.025 30.317 30.300 -0.013 0.000 0.873 188 R HN 0.257 nan 8.270 nan 0.000 0.467 189 I N -0.184 120.381 120.570 -0.008 0.000 2.729 189 I HA 0.041 4.223 4.170 0.019 0.000 0.256 189 I C 1.085 177.190 176.117 -0.020 0.000 1.115 189 I CA -0.090 61.208 61.300 -0.004 0.000 1.446 189 I CB -0.037 37.973 38.000 0.017 0.000 1.176 189 I HN 0.012 nan 8.210 nan 0.000 0.446 190 A N 0.869 123.667 122.820 -0.037 0.000 2.313 190 A HA 0.037 4.368 4.320 0.019 0.000 0.261 190 A C 0.686 178.206 177.584 -0.106 0.000 1.090 190 A CA -0.174 51.814 52.037 -0.082 0.000 0.807 190 A CB 0.152 19.084 19.000 -0.113 0.000 1.055 190 A HN 0.238 nan 8.150 nan 0.000 0.492 191 D N -0.306 120.001 120.400 -0.156 0.000 2.190 191 D HA -0.018 4.633 4.640 0.019 0.000 0.200 191 D C 0.961 177.189 176.300 -0.120 0.000 0.992 191 D CA 2.205 56.124 54.000 -0.134 0.000 0.854 191 D CB -0.081 40.616 40.800 -0.172 0.000 0.936 191 D HN 0.750 nan 8.370 nan 0.000 0.462 192 S N -2.335 113.277 115.700 -0.148 0.000 2.660 192 S HA 0.157 4.639 4.470 0.019 0.000 0.264 192 S C 0.384 174.893 174.600 -0.151 0.000 1.131 192 S CA -0.588 57.538 58.200 -0.122 0.000 0.846 192 S CB 1.098 64.233 63.200 -0.108 0.000 1.151 192 S HN 0.058 nan 8.310 nan 0.000 0.486 193 K N 0.201 120.523 120.400 -0.129 0.000 2.217 193 K HA 0.072 4.403 4.320 0.019 0.000 0.202 193 K C 1.374 177.830 176.600 -0.241 0.000 1.051 193 K CA 1.486 57.682 56.287 -0.151 0.000 0.952 193 K CB -0.380 32.062 32.500 -0.097 0.000 0.736 193 K HN 0.504 nan 8.250 nan 0.000 0.453 194 E N 1.536 121.609 120.200 -0.212 0.000 2.130 194 E HA -0.161 4.201 4.350 0.019 0.000 0.196 194 E C 1.391 177.742 176.600 -0.415 0.000 0.998 194 E CA 1.575 57.831 56.400 -0.240 0.000 0.806 194 E CB 0.060 29.684 29.700 -0.127 0.000 0.738 194 E HN 0.413 nan 8.360 nan 0.000 0.459 195 Q N -0.255 119.296 119.800 -0.416 0.000 2.228 195 Q HA 0.125 4.477 4.340 0.019 0.000 0.211 195 Q C -0.521 175.252 176.000 -0.378 0.000 0.890 195 Q CA 0.074 55.580 55.803 -0.495 0.000 0.953 195 Q CB 0.523 28.713 28.738 -0.914 0.000 1.053 195 Q HN 0.036 nan 8.270 nan 0.000 0.471 196 V N 1.825 121.404 119.914 -0.559 0.000 2.350 196 V HA 0.449 4.581 4.120 0.019 0.000 0.285 196 V C -0.821 174.932 176.094 -0.569 0.000 1.014 196 V CA -0.546 61.519 62.300 -0.392 0.000 0.831 196 V CB 0.364 32.070 31.823 -0.195 0.000 1.000 196 V HN 0.073 nan 8.190 nan 0.000 0.433 197 F N 5.516 125.426 119.950 -0.065 0.000 2.546 197 F HA 0.675 5.212 4.527 0.015 0.000 0.320 197 F C -2.201 173.445 175.800 -0.256 0.000 1.076 197 F CA -2.885 55.074 58.000 -0.068 0.000 0.928 197 F CB 1.925 40.927 39.000 0.003 0.000 1.189 197 F HN 0.271 nan 8.300 nan 0.000 0.465 198 P HA -0.008 nan 4.420 nan 0.000 0.268 198 P C 0.768 178.022 177.300 -0.078 0.000 1.208 198 P CA 0.104 63.151 63.100 -0.087 0.000 0.777 198 P CB 1.156 32.957 31.700 0.168 0.000 0.875 199 V N 2.233 122.048 119.914 -0.165 0.000 2.323 199 V HA -0.129 4.002 4.120 0.019 0.000 0.244 199 V C 1.208 177.286 176.094 -0.027 0.000 1.041 199 V CA 1.494 63.649 62.300 -0.241 0.000 1.025 199 V CB -0.690 30.968 31.823 -0.275 0.000 0.656 199 V HN 0.485 nan 8.190 nan 0.000 0.451 200 K N 0.199 120.615 120.400 0.027 0.000 2.245 200 K HA 0.311 4.642 4.320 0.019 0.000 0.281 200 K C 0.757 177.416 176.600 0.098 0.000 1.079 200 K CA 0.788 57.118 56.287 0.071 0.000 1.000 200 K CB -0.429 32.113 32.500 0.071 0.000 1.038 200 K HN 0.634 nan 8.250 nan 0.000 0.430 201 G N 2.391 111.263 108.800 0.120 0.000 2.163 201 G HA2 -0.195 3.776 3.960 0.019 0.000 0.213 201 G HA3 -0.195 3.776 3.960 0.019 0.000 0.213 201 G C 0.477 175.450 174.900 0.122 0.000 0.991 201 G CA -0.148 45.023 45.100 0.117 0.000 0.653 201 G HN 0.735 nan 8.290 nan 0.000 0.518 202 G N -0.415 108.482 108.800 0.162 0.000 3.277 202 G HA2 0.413 4.385 3.960 0.019 0.000 0.243 202 G HA3 0.413 4.385 3.960 0.019 0.000 0.243 202 G C 1.021 176.006 174.900 0.142 0.000 1.107 202 G CA 0.876 46.026 45.100 0.083 0.000 0.771 202 G HN 0.517 nan 8.290 nan 0.000 0.544 203 F N 1.191 121.207 119.950 0.110 0.000 2.128 203 F HA 0.020 4.557 4.527 0.017 0.000 0.295 203 F C 2.475 178.170 175.800 -0.175 0.000 1.100 203 F CA 1.306 59.250 58.000 -0.093 0.000 1.260 203 F CB 0.051 38.932 39.000 -0.198 0.000 1.009 203 F HN 0.064 nan 8.300 nan 0.000 0.476 204 Q N 1.088 120.698 119.800 -0.317 0.000 1.948 204 Q HA -0.163 4.189 4.340 0.019 0.000 0.205 204 Q C 2.569 178.347 176.000 -0.370 0.000 0.992 204 Q CA 2.062 57.635 55.803 -0.384 0.000 0.849 204 Q CB -1.487 27.173 28.738 -0.129 0.000 0.918 204 Q HN 0.490 nan 8.270 nan 0.000 0.421 205 A N 0.799 123.458 122.820 -0.268 0.000 1.896 205 A HA -0.240 4.092 4.320 0.019 0.000 0.220 205 A C 2.148 179.445 177.584 -0.478 0.000 1.206 205 A CA 2.035 53.898 52.037 -0.289 0.000 0.647 205 A CB -1.068 17.802 19.000 -0.217 0.000 0.828 205 A HN 0.399 nan 8.150 nan 0.000 0.455 206 L N -0.699 120.097 121.223 -0.712 0.000 2.265 206 L HA -0.109 4.243 4.340 0.019 0.000 0.215 206 L C 2.183 178.846 176.870 -0.345 0.000 1.117 206 L CA 2.306 56.792 54.840 -0.591 0.000 0.782 206 L CB -0.298 41.492 42.059 -0.449 0.000 0.914 206 L HN 0.409 nan 8.230 nan 0.000 0.441 207 K N -0.781 119.371 120.400 -0.413 0.000 2.211 207 K HA 0.027 4.359 4.320 0.019 0.000 0.201 207 K C 1.897 178.400 176.600 -0.162 0.000 1.052 207 K CA 0.937 57.046 56.287 -0.297 0.000 0.973 207 K CB -0.189 31.949 32.500 -0.603 0.000 0.766 207 K HN 0.432 nan 8.250 nan 0.000 0.466 208 G N 1.544 110.235 108.800 -0.182 0.000 2.408 208 G HA2 -0.200 3.772 3.960 0.019 0.000 0.217 208 G HA3 -0.200 3.772 3.960 0.019 0.000 0.217 208 G C 1.463 176.337 174.900 -0.045 0.000 1.150 208 G CA 0.262 45.306 45.100 -0.093 0.000 0.776 208 G HN 0.311 nan 8.290 nan 0.000 0.542 209 I N 0.395 120.943 120.570 -0.037 0.000 3.241 209 I HA 0.138 4.319 4.170 0.019 0.000 0.280 209 I C 0.381 176.478 176.117 -0.033 0.000 1.320 209 I CA 0.264 61.587 61.300 0.038 0.000 1.413 209 I CB -0.053 38.061 38.000 0.190 0.000 1.060 209 I HN 0.075 nan 8.210 nan 0.000 0.500 210 I N 0.000 120.509 120.570 -0.102 0.000 2.984 210 I HA 0.000 4.181 4.170 0.019 0.000 0.288 210 I CA 0.000 61.174 61.300 -0.210 0.000 1.566 210 I CB 0.000 37.766 38.000 -0.390 0.000 1.214 210 I HN 0.000 nan 8.210 nan 0.000 0.494