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 1ww6_1_D DATA FIRST_RESID 2 DATA SEQUENCE TTSAVNIYNI SAGASVDLAA PVTTGDIVTF FSSALNLSAG AGSPNNTALN DATA SEQUENCE LLSENGAYLL HIAFRLQENV IVFNSRQPNA PWLVEQRVSN VANQFIGSGG DATA SEQUENCE KAMVTVFDHG DKYQVVINEK TVIQYTKQIS GTTSSLSYNS TEGTSIFSTV DATA SEQUENCE VEAVTYTGLA 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.714 174.700 0.024 0.000 1.109 2 T CA 0.000 62.114 62.100 0.023 0.000 1.349 2 T CB 0.000 68.879 68.868 0.018 0.000 0.612 3 T N 0.551 115.121 114.554 0.028 0.000 3.839 3 T HA 0.557 4.906 4.350 -0.000 0.000 0.230 3 T C -0.015 174.706 174.700 0.035 0.000 1.095 3 T CA -0.359 61.758 62.100 0.027 0.000 1.470 3 T CB 0.482 69.363 68.868 0.022 0.000 0.881 3 T HN 0.224 nan 8.240 nan 0.000 0.637 4 S N 1.639 117.366 115.700 0.045 0.000 2.587 4 S HA 0.667 5.137 4.470 -0.000 0.000 0.260 4 S C 0.579 175.213 174.600 0.057 0.000 1.353 4 S CA -0.390 57.846 58.200 0.061 0.000 0.995 4 S CB 0.509 63.757 63.200 0.079 0.000 0.912 4 S HN 1.058 nan 8.310 nan 0.000 0.568 5 A N 0.809 123.668 122.820 0.064 0.000 2.475 5 A HA 0.709 5.029 4.320 -0.000 0.000 0.301 5 A C -1.223 176.372 177.584 0.020 0.000 1.059 5 A CA -0.645 51.413 52.037 0.036 0.000 0.710 5 A CB 1.326 20.338 19.000 0.019 0.000 1.288 5 A HN 0.556 nan 8.150 nan 0.000 0.408 6 V N 2.870 122.766 119.914 -0.030 0.000 2.448 6 V HA 0.461 4.581 4.120 -0.000 0.000 0.295 6 V C -0.599 175.394 176.094 -0.169 0.000 1.025 6 V CA -0.796 61.428 62.300 -0.127 0.000 0.859 6 V CB 1.609 33.373 31.823 -0.099 0.000 0.988 6 V HN 0.862 nan 8.190 nan 0.000 0.431 7 N N 4.554 123.115 118.700 -0.232 0.000 2.258 7 N HA 0.581 5.321 4.740 -0.000 0.000 0.299 7 N C -1.414 173.815 175.510 -0.469 0.000 1.047 7 N CA -0.541 52.307 53.050 -0.336 0.000 0.814 7 N CB 2.753 41.091 38.487 -0.249 0.000 1.413 7 N HN 0.386 nan 8.380 nan 0.000 0.478 8 I N 2.246 122.467 120.570 -0.582 0.000 2.441 8 I HA 0.443 4.613 4.170 -0.000 0.000 0.295 8 I C -0.723 175.012 176.117 -0.638 0.000 0.994 8 I CA -0.499 60.534 61.300 -0.445 0.000 1.144 8 I CB 0.510 38.352 38.000 -0.262 0.000 1.314 8 I HN 0.391 nan 8.210 nan 0.000 0.445 9 Y N 3.333 123.600 120.300 -0.054 0.000 2.512 9 Y HA 0.427 4.977 4.550 0.000 0.000 0.348 9 Y C 0.136 176.038 175.900 0.004 0.000 0.990 9 Y CA -0.910 57.176 58.100 -0.022 0.000 1.033 9 Y CB 1.749 40.199 38.460 -0.018 0.000 1.259 9 Y HN 0.417 nan 8.280 nan 0.000 0.461 10 N N 3.167 121.971 118.700 0.173 0.000 2.446 10 N HA 0.471 5.211 4.740 -0.000 0.000 0.265 10 N C -1.312 174.292 175.510 0.156 0.000 0.975 10 N CA -0.301 52.825 53.050 0.126 0.000 0.928 10 N CB 1.561 40.093 38.487 0.075 0.000 1.160 10 N HN 0.579 nan 8.380 nan 0.000 0.495 11 I N 1.446 122.122 120.570 0.176 0.000 2.354 11 I HA 0.188 4.358 4.170 -0.000 0.000 0.286 11 I C 0.368 176.646 176.117 0.269 0.000 1.007 11 I CA -0.422 61.004 61.300 0.210 0.000 1.167 11 I CB 1.169 39.318 38.000 0.249 0.000 1.320 11 I HN 0.155 nan 8.210 nan 0.000 0.458 12 S N 4.319 120.138 115.700 0.199 0.000 2.580 12 S HA 0.473 4.943 4.470 -0.000 0.000 0.274 12 S C 0.527 175.206 174.600 0.132 0.000 1.329 12 S CA -0.720 57.585 58.200 0.176 0.000 1.036 12 S CB 1.295 64.548 63.200 0.089 0.000 0.919 12 S HN 0.717 nan 8.310 nan 0.000 0.515 13 A N 1.705 124.523 122.820 -0.003 0.000 2.565 13 A HA 0.457 4.777 4.320 -0.000 0.000 0.237 13 A C 1.538 178.977 177.584 -0.243 0.000 1.053 13 A CA 0.422 52.174 52.037 -0.475 0.000 0.755 13 A CB -1.030 17.694 19.000 -0.460 0.000 0.980 13 A HN 1.784 nan 8.150 nan 0.000 0.506 14 G N 0.483 109.125 108.800 -0.263 0.000 2.195 14 G HA2 0.159 4.119 3.960 -0.000 0.000 0.246 14 G HA3 0.159 4.119 3.960 -0.000 0.000 0.246 14 G C 0.541 175.418 174.900 -0.039 0.000 0.984 14 G CA 0.658 45.690 45.100 -0.115 0.000 0.633 14 G HN 2.203 nan 8.290 nan 0.000 0.525 15 A N -0.464 122.351 122.820 -0.008 0.000 2.269 15 A HA 0.916 5.236 4.320 -0.000 0.000 0.327 15 A C 0.251 177.866 177.584 0.052 0.000 1.112 15 A CA 0.512 52.568 52.037 0.031 0.000 0.865 15 A CB 1.369 20.399 19.000 0.050 0.000 1.227 15 A HN 1.063 nan 8.150 nan 0.000 0.498 16 S N -0.701 115.020 115.700 0.036 0.000 2.521 16 S HA 0.616 5.086 4.470 -0.000 0.000 0.295 16 S C -0.573 174.032 174.600 0.008 0.000 1.098 16 S CA -0.457 57.756 58.200 0.021 0.000 0.999 16 S CB 1.491 64.689 63.200 -0.003 0.000 1.034 16 S HN 1.447 nan 8.310 nan 0.000 0.483 17 V N -0.373 119.528 119.914 -0.021 0.000 2.628 17 V HA 0.651 4.771 4.120 -0.000 0.000 0.306 17 V C -0.962 175.066 176.094 -0.111 0.000 1.045 17 V CA -0.948 61.321 62.300 -0.051 0.000 0.905 17 V CB 1.756 33.536 31.823 -0.073 0.000 0.997 17 V HN 0.710 nan 8.190 nan 0.000 0.436 18 D N 4.015 124.372 120.400 -0.072 0.000 2.277 18 D HA 0.407 5.047 4.640 -0.000 0.000 0.249 18 D C -0.037 176.200 176.300 -0.106 0.000 1.134 18 D CA 0.020 53.978 54.000 -0.071 0.000 0.863 18 D CB 2.025 42.815 40.800 -0.017 0.000 1.143 18 D HN 0.552 nan 8.370 nan 0.000 0.458 19 L N 1.881 123.010 121.223 -0.157 0.000 2.410 19 L HA 0.112 4.452 4.340 -0.000 0.000 0.273 19 L C 1.679 178.587 176.870 0.063 0.000 1.144 19 L CA -0.432 54.321 54.840 -0.146 0.000 0.863 19 L CB 0.823 42.797 42.059 -0.141 0.000 1.140 19 L HN 0.451 nan 8.230 nan 0.000 0.463 20 A N 3.518 126.476 122.820 0.230 0.000 2.067 20 A HA 0.204 4.524 4.320 -0.000 0.000 0.219 20 A C 1.025 178.668 177.584 0.098 0.000 1.158 20 A CA 1.366 53.492 52.037 0.149 0.000 0.661 20 A CB -0.134 18.951 19.000 0.141 0.000 0.801 20 A HN 0.759 nan 8.150 nan 0.000 0.452 21 A N 0.205 123.093 122.820 0.112 0.000 2.381 21 A HA 0.642 4.962 4.320 -0.000 0.000 0.299 21 A C -3.001 174.615 177.584 0.053 0.000 1.049 21 A CA -1.677 50.402 52.037 0.070 0.000 0.715 21 A CB 1.124 20.164 19.000 0.066 0.000 1.222 21 A HN 0.112 nan 8.150 nan 0.000 0.428 22 P HA 0.297 nan 4.420 nan 0.000 0.272 22 P C -0.480 176.844 177.300 0.040 0.000 1.223 22 P CA -0.037 63.081 63.100 0.030 0.000 0.784 22 P CB 1.111 32.830 31.700 0.031 0.000 0.923 23 V N 2.239 122.177 119.914 0.041 0.000 2.370 23 V HA 0.377 4.497 4.120 -0.000 0.000 0.279 23 V C 0.953 177.099 176.094 0.086 0.000 1.029 23 V CA 0.160 62.497 62.300 0.060 0.000 0.870 23 V CB 0.810 32.663 31.823 0.051 0.000 0.984 23 V HN 0.763 nan 8.190 nan 0.000 0.451 24 T N 2.610 117.215 114.554 0.086 0.000 2.676 24 T HA 0.343 4.693 4.350 -0.000 0.000 0.269 24 T C 0.133 174.887 174.700 0.091 0.000 0.952 24 T CA -0.320 61.831 62.100 0.085 0.000 1.040 24 T CB 1.750 70.657 68.868 0.064 0.000 1.352 24 T HN 0.591 nan 8.240 nan 0.000 0.554 25 T N 1.393 115.990 114.554 0.072 0.000 2.871 25 T HA 0.412 4.762 4.350 -0.000 0.000 0.296 25 T C 1.316 176.074 174.700 0.096 0.000 0.998 25 T CA 1.305 63.451 62.100 0.076 0.000 1.162 25 T CB -0.179 68.723 68.868 0.056 0.000 0.947 25 T HN 1.230 nan 8.240 nan 0.000 0.536 26 G N 3.586 112.464 108.800 0.130 0.000 2.234 26 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.235 26 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.235 26 G C -0.008 174.979 174.900 0.146 0.000 0.997 26 G CA -0.184 45.004 45.100 0.146 0.000 0.623 26 G HN 0.662 nan 8.290 nan 0.000 0.514 27 D N 0.324 120.799 120.400 0.125 0.000 2.383 27 D HA 0.667 5.307 4.640 -0.000 0.000 0.248 27 D C 0.791 177.151 176.300 0.100 0.000 1.170 27 D CA 0.229 54.299 54.000 0.117 0.000 0.977 27 D CB 1.235 42.094 40.800 0.097 0.000 1.120 27 D HN 0.377 nan 8.370 nan 0.000 0.481 28 I N -0.119 120.502 120.570 0.085 0.000 2.730 28 I HA 0.349 4.519 4.170 -0.000 0.000 0.298 28 I C -0.784 175.311 176.117 -0.037 0.000 1.089 28 I CA -1.000 60.286 61.300 -0.023 0.000 1.041 28 I CB 2.419 40.386 38.000 -0.055 0.000 1.235 28 I HN -0.098 nan 8.210 nan 0.000 0.423 29 V N 3.100 122.910 119.914 -0.175 0.000 2.638 29 V HA 0.548 4.668 4.120 -0.000 0.000 0.306 29 V C -0.474 175.386 176.094 -0.390 0.000 1.052 29 V CA -0.385 61.744 62.300 -0.284 0.000 0.885 29 V CB 2.110 33.743 31.823 -0.316 0.000 0.999 29 V HN 0.783 nan 8.190 nan 0.000 0.424 30 T N 4.850 119.123 114.554 -0.468 0.000 2.848 30 T HA 0.695 5.045 4.350 -0.000 0.000 0.285 30 T C -0.960 173.322 174.700 -0.698 0.000 0.995 30 T CA -0.211 61.582 62.100 -0.512 0.000 0.970 30 T CB 1.023 69.635 68.868 -0.426 0.000 0.976 30 T HN 0.289 nan 8.240 nan 0.000 0.441 31 F N 2.257 121.958 119.950 -0.415 0.000 2.443 31 F HA 0.673 5.200 4.527 0.000 0.000 0.335 31 F C -0.376 175.097 175.800 -0.545 0.000 1.104 31 F CA -1.096 56.702 58.000 -0.335 0.000 1.013 31 F CB 1.093 39.948 39.000 -0.241 0.000 1.136 31 F HN 0.446 nan 8.300 nan 0.000 0.470 32 F N 1.373 121.292 119.950 -0.053 0.000 2.477 32 F HA 0.431 4.958 4.527 -0.000 0.000 0.335 32 F C 0.107 175.753 175.800 -0.256 0.000 1.130 32 F CA -0.712 57.204 58.000 -0.141 0.000 0.948 32 F CB 2.022 40.965 39.000 -0.094 0.000 1.154 32 F HN 0.297 nan 8.300 nan 0.000 0.439 33 S N 1.114 116.667 115.700 -0.245 0.000 2.449 33 S HA 0.331 4.801 4.470 -0.000 0.000 0.310 33 S C 0.518 175.024 174.600 -0.157 0.000 1.096 33 S CA -0.547 57.429 58.200 -0.373 0.000 1.095 33 S CB 0.922 63.548 63.200 -0.956 0.000 1.007 33 S HN 0.665 nan 8.310 nan 0.000 0.474 34 S N 3.177 118.828 115.700 -0.081 0.000 2.710 34 S HA 0.605 5.075 4.470 -0.000 0.000 0.224 34 S C 0.348 174.929 174.600 -0.031 0.000 0.948 34 S CA -0.036 58.142 58.200 -0.038 0.000 0.949 34 S CB -0.407 62.780 63.200 -0.022 0.000 0.778 34 S HN 1.127 nan 8.310 nan 0.000 0.498 35 A N 0.198 122.991 122.820 -0.045 0.000 2.608 35 A HA 0.737 5.057 4.320 -0.000 0.000 0.292 35 A C -1.996 175.574 177.584 -0.025 0.000 1.066 35 A CA -0.775 51.249 52.037 -0.023 0.000 0.676 35 A CB 1.076 20.076 19.000 0.000 0.000 1.277 35 A HN 0.559 nan 8.150 nan 0.000 0.413 36 L N 0.983 122.177 121.223 -0.048 0.000 2.476 36 L HA 0.576 4.916 4.340 -0.000 0.000 0.269 36 L C -1.378 175.422 176.870 -0.116 0.000 0.965 36 L CA -0.165 54.607 54.840 -0.115 0.000 0.845 36 L CB 1.689 43.636 42.059 -0.187 0.000 1.259 36 L HN 0.711 nan 8.230 nan 0.000 0.403 37 N N 6.023 124.638 118.700 -0.142 0.000 2.776 37 N HA 0.345 5.085 4.740 -0.000 0.000 0.245 37 N C 0.165 175.591 175.510 -0.139 0.000 1.121 37 N CA -0.403 52.581 53.050 -0.110 0.000 0.852 37 N CB 1.116 39.557 38.487 -0.078 0.000 1.142 37 N HN 0.548 nan 8.380 nan 0.000 0.514 38 L N 0.794 121.944 121.223 -0.122 0.000 2.645 38 L HA 0.091 4.431 4.340 -0.000 0.000 0.235 38 L C 0.655 177.495 176.870 -0.049 0.000 1.150 38 L CA 0.325 55.109 54.840 -0.094 0.000 0.911 38 L CB -0.303 41.721 42.059 -0.058 0.000 1.077 38 L HN 0.495 nan 8.230 nan 0.000 0.438 39 S N -2.417 113.253 115.700 -0.049 0.000 2.598 39 S HA 0.433 4.903 4.470 -0.000 0.000 0.209 39 S C 0.586 175.165 174.600 -0.034 0.000 1.029 39 S CA -0.033 58.149 58.200 -0.031 0.000 1.172 39 S CB 0.913 64.101 63.200 -0.020 0.000 1.427 39 S HN 0.116 nan 8.310 nan 0.000 0.418 40 A N 1.241 124.034 122.820 -0.045 0.000 1.911 40 A HA 0.785 5.105 4.320 -0.000 0.000 0.212 40 A C 1.409 178.974 177.584 -0.033 0.000 1.189 40 A CA 0.821 52.833 52.037 -0.042 0.000 0.639 40 A CB -0.413 18.552 19.000 -0.057 0.000 0.839 40 A HN 1.783 nan 8.150 nan 0.000 0.449 41 G N -2.410 106.371 108.800 -0.032 0.000 2.332 41 G HA2 0.529 4.489 3.960 -0.000 0.000 0.265 41 G HA3 0.529 4.489 3.960 -0.000 0.000 0.265 41 G C -0.545 174.340 174.900 -0.025 0.000 1.329 41 G CA -0.177 44.908 45.100 -0.025 0.000 0.949 41 G HN 1.234 nan 8.290 nan 0.000 0.476 42 A N -0.684 122.123 122.820 -0.022 0.000 2.304 42 A HA 0.848 5.168 4.320 -0.000 0.000 0.301 42 A C 0.700 178.269 177.584 -0.024 0.000 1.132 42 A CA 0.625 52.650 52.037 -0.021 0.000 0.819 42 A CB 0.869 19.859 19.000 -0.017 0.000 1.094 42 A HN 2.187 nan 8.150 nan 0.000 0.492 43 G N -0.166 108.619 108.800 -0.025 0.000 2.410 43 G HA2 0.482 4.442 3.960 -0.000 0.000 0.330 43 G HA3 0.482 4.442 3.960 -0.000 0.000 0.330 43 G C -0.103 174.783 174.900 -0.023 0.000 1.142 43 G CA -0.287 44.797 45.100 -0.027 0.000 0.902 43 G HN 0.656 nan 8.290 nan 0.000 0.491 44 S N 2.001 117.689 115.700 -0.020 0.000 2.979 44 S HA 0.246 4.716 4.470 -0.000 0.000 0.210 44 S C -1.105 173.487 174.600 -0.012 0.000 1.364 44 S CA -0.738 57.453 58.200 -0.015 0.000 1.208 44 S CB 0.852 64.044 63.200 -0.012 0.000 1.167 44 S HN 0.656 nan 8.310 nan 0.000 0.519 45 P HA 0.127 nan 4.420 nan 0.000 0.259 45 P C -0.520 176.759 177.300 -0.035 0.000 1.233 45 P CA -0.002 63.080 63.100 -0.030 0.000 0.827 45 P CB 0.155 31.830 31.700 -0.041 0.000 1.154 46 N N 1.068 119.750 118.700 -0.030 0.000 2.430 46 N HA 0.095 4.835 4.740 -0.000 0.000 0.265 46 N C 0.523 176.018 175.510 -0.025 0.000 1.100 46 N CA -0.361 52.670 53.050 -0.032 0.000 0.961 46 N CB 0.448 38.924 38.487 -0.017 0.000 1.075 46 N HN -0.050 nan 8.380 nan 0.000 0.478 47 N N 0.196 118.880 118.700 -0.028 0.000 2.142 47 N HA -0.090 4.650 4.740 -0.000 0.000 0.186 47 N C 0.310 175.789 175.510 -0.052 0.000 1.023 47 N CA 0.938 53.961 53.050 -0.046 0.000 0.852 47 N CB 0.259 38.707 38.487 -0.065 0.000 0.998 47 N HN 0.613 nan 8.380 nan 0.000 0.424 48 T N -2.438 112.096 114.554 -0.033 0.000 3.041 48 T HA 0.757 5.107 4.350 -0.000 0.000 0.321 48 T C -1.838 172.902 174.700 0.066 0.000 1.184 48 T CA -0.979 61.123 62.100 0.003 0.000 1.050 48 T CB 1.698 70.504 68.868 -0.102 0.000 1.159 48 T HN 0.068 nan 8.240 nan 0.000 0.469 49 A N 3.369 126.238 122.820 0.081 0.000 2.393 49 A HA 0.801 5.121 4.320 -0.000 0.000 0.306 49 A C -1.517 176.097 177.584 0.050 0.000 1.050 49 A CA -0.774 51.256 52.037 -0.011 0.000 0.724 49 A CB 1.305 20.315 19.000 0.016 0.000 1.248 49 A HN 0.731 nan 8.150 nan 0.000 0.424 50 L N 2.326 123.492 121.223 -0.095 0.000 2.333 50 L HA 0.484 4.824 4.340 -0.000 0.000 0.280 50 L C -0.416 176.389 176.870 -0.108 0.000 1.004 50 L CA -0.322 54.411 54.840 -0.179 0.000 0.820 50 L CB 1.223 42.983 42.059 -0.498 0.000 1.247 50 L HN 0.831 nan 8.230 nan 0.000 0.416 51 N N 3.377 122.085 118.700 0.013 0.000 2.272 51 N HA 0.733 5.473 4.740 -0.000 0.000 0.305 51 N C -1.394 174.138 175.510 0.037 0.000 1.103 51 N CA -0.642 52.459 53.050 0.085 0.000 0.791 51 N CB 2.199 40.790 38.487 0.173 0.000 1.356 51 N HN 0.225 nan 8.380 nan 0.000 0.486 52 L N 2.112 123.341 121.223 0.010 0.000 2.305 52 L HA 0.534 4.874 4.340 -0.000 0.000 0.284 52 L C -1.053 175.792 176.870 -0.042 0.000 1.013 52 L CA -0.276 54.555 54.840 -0.015 0.000 0.819 52 L CB 1.043 43.057 42.059 -0.074 0.000 1.227 52 L HN 0.409 nan 8.230 nan 0.000 0.417 53 L N 1.690 122.866 121.223 -0.079 0.000 2.342 53 L HA 0.706 5.046 4.340 -0.000 0.000 0.271 53 L C 0.374 177.216 176.870 -0.046 0.000 1.008 53 L CA -0.686 54.079 54.840 -0.125 0.000 0.818 53 L CB 2.185 44.097 42.059 -0.245 0.000 1.296 53 L HN 0.654 nan 8.230 nan 0.000 0.427 54 S N -0.797 114.889 115.700 -0.023 0.000 2.669 54 S HA 0.154 4.624 4.470 -0.000 0.000 0.270 54 S C 0.661 175.255 174.600 -0.011 0.000 1.225 54 S CA -0.566 57.639 58.200 0.009 0.000 0.991 54 S CB 1.285 64.507 63.200 0.036 0.000 0.987 54 S HN 0.773 nan 8.310 nan 0.000 0.552 55 E N -0.116 120.085 120.200 0.002 0.000 2.463 55 E HA -0.127 4.223 4.350 -0.000 0.000 0.201 55 E C 0.712 177.309 176.600 -0.004 0.000 1.045 55 E CA 0.521 56.919 56.400 -0.003 0.000 0.872 55 E CB -0.124 29.579 29.700 0.006 0.000 0.797 55 E HN 0.652 nan 8.360 nan 0.000 0.538 56 N N -1.285 117.414 118.700 -0.001 0.000 2.205 56 N HA 0.076 4.816 4.740 -0.000 0.000 0.201 56 N C 0.560 176.066 175.510 -0.005 0.000 1.128 56 N CA 0.786 53.837 53.050 0.001 0.000 0.867 56 N CB 1.109 39.603 38.487 0.011 0.000 0.996 56 N HN 0.205 nan 8.380 nan 0.000 0.503 57 G N -0.814 107.971 108.800 -0.025 0.000 2.175 57 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.244 57 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.244 57 G C 0.287 175.169 174.900 -0.030 0.000 0.982 57 G CA 0.127 45.200 45.100 -0.045 0.000 0.641 57 G HN 0.579 nan 8.290 nan 0.000 0.527 58 A N -0.274 122.553 122.820 0.011 0.000 2.445 58 A HA 0.572 4.892 4.320 -0.000 0.000 0.242 58 A C 0.006 177.639 177.584 0.082 0.000 1.075 58 A CA 0.075 52.162 52.037 0.083 0.000 0.777 58 A CB 0.165 19.213 19.000 0.082 0.000 1.013 58 A HN 0.704 nan 8.150 nan 0.000 0.493 59 Y N 3.187 123.504 120.300 0.027 0.000 2.714 59 Y HA 0.124 4.674 4.550 -0.000 0.000 0.333 59 Y C 1.081 177.083 175.900 0.171 0.000 1.220 59 Y CA -0.609 57.555 58.100 0.106 0.000 1.513 59 Y CB 0.330 38.875 38.460 0.142 0.000 1.435 59 Y HN 0.620 nan 8.280 nan 0.000 0.489 60 L N 1.883 123.243 121.223 0.229 0.000 1.997 60 L HA -0.192 4.148 4.340 -0.000 0.000 0.216 60 L C 0.327 177.388 176.870 0.317 0.000 1.074 60 L CA 1.592 56.607 54.840 0.292 0.000 0.763 60 L CB -0.638 41.586 42.059 0.276 0.000 0.890 60 L HN 0.479 nan 8.230 nan 0.000 0.434 61 L N -1.985 119.327 121.223 0.149 0.000 2.505 61 L HA 0.369 4.709 4.340 -0.000 0.000 0.266 61 L C -1.099 175.839 176.870 0.113 0.000 0.954 61 L CA -0.554 54.283 54.840 -0.005 0.000 0.852 61 L CB 1.529 43.332 42.059 -0.427 0.000 1.282 61 L HN 0.217 nan 8.230 nan 0.000 0.403 62 H N 4.920 124.010 119.070 0.032 0.000 2.505 62 H HA 0.746 5.302 4.556 -0.000 0.000 0.338 62 H C -1.384 173.825 175.328 -0.199 0.000 1.057 62 H CA -0.499 55.575 56.048 0.043 0.000 1.202 62 H CB 1.166 31.009 29.762 0.134 0.000 1.466 62 H HN 0.601 nan 8.280 nan 0.000 0.499 63 I N 4.658 124.843 120.570 -0.642 0.000 2.410 63 I HA 0.574 4.744 4.170 -0.000 0.000 0.286 63 I C -0.591 174.990 176.117 -0.895 0.000 1.009 63 I CA -0.847 59.970 61.300 -0.805 0.000 1.111 63 I CB 1.615 39.308 38.000 -0.512 0.000 1.262 63 I HN 0.693 nan 8.210 nan 0.000 0.443 64 A N 6.437 128.656 122.820 -1.002 0.000 2.371 64 A HA 0.859 5.179 4.320 -0.000 0.000 0.311 64 A C -1.290 175.875 177.584 -0.698 0.000 1.068 64 A CA -0.347 51.287 52.037 -0.672 0.000 0.744 64 A CB 0.854 19.561 19.000 -0.488 0.000 1.239 64 A HN 0.512 nan 8.150 nan 0.000 0.435 65 F N 1.344 121.115 119.950 -0.299 0.000 2.426 65 F HA 0.562 5.089 4.527 -0.000 0.000 0.348 65 F C 0.713 176.412 175.800 -0.169 0.000 1.124 65 F CA -0.237 57.630 58.000 -0.222 0.000 1.008 65 F CB 1.995 40.856 39.000 -0.232 0.000 1.139 65 F HN 0.503 nan 8.300 nan 0.000 0.452 66 R N 4.006 124.508 120.500 0.003 0.000 2.371 66 R HA 0.355 4.695 4.340 -0.000 0.000 0.312 66 R C 0.070 176.373 176.300 0.006 0.000 0.980 66 R CA -0.712 55.379 56.100 -0.014 0.000 0.867 66 R CB 1.454 31.723 30.300 -0.052 0.000 1.163 66 R HN 0.557 nan 8.270 nan 0.000 0.492 67 L N 2.706 123.932 121.223 0.005 0.000 2.027 67 L HA -0.221 4.119 4.340 -0.000 0.000 0.206 67 L C 2.790 179.659 176.870 -0.000 0.000 1.074 67 L CA 1.736 56.579 54.840 0.005 0.000 0.745 67 L CB -0.539 41.512 42.059 -0.012 0.000 0.898 67 L HN 0.628 nan 8.230 nan 0.000 0.433 68 Q N 0.130 119.925 119.800 -0.009 0.000 2.170 68 Q HA -0.224 4.116 4.340 -0.000 0.000 0.203 68 Q C 1.281 177.277 176.000 -0.008 0.000 0.976 68 Q CA 1.825 57.623 55.803 -0.009 0.000 0.858 68 Q CB -0.442 28.288 28.738 -0.013 0.000 0.907 68 Q HN 0.608 nan 8.270 nan 0.000 0.433 69 E N 0.703 120.896 120.200 -0.012 0.000 2.481 69 E HA 0.067 4.417 4.350 -0.000 0.000 0.198 69 E C -0.441 176.155 176.600 -0.006 0.000 1.027 69 E CA -0.227 56.165 56.400 -0.014 0.000 0.900 69 E CB -0.060 29.624 29.700 -0.027 0.000 0.993 69 E HN 0.517 nan 8.360 nan 0.000 0.482 70 N N 0.892 119.595 118.700 0.005 0.000 2.686 70 N HA -0.202 4.538 4.740 -0.000 0.000 0.261 70 N C -1.391 174.129 175.510 0.017 0.000 1.001 70 N CA -0.085 52.978 53.050 0.022 0.000 0.764 70 N CB -0.362 38.139 38.487 0.024 0.000 0.898 70 N HN -0.098 nan 8.380 nan 0.000 0.544 71 V N 1.296 121.210 119.914 -0.001 0.000 3.242 71 V HA 0.545 4.665 4.120 -0.000 0.000 0.298 71 V C -0.253 175.776 176.094 -0.108 0.000 1.352 71 V CA -0.853 61.428 62.300 -0.031 0.000 1.052 71 V CB 2.135 33.933 31.823 -0.041 0.000 1.101 71 V HN 0.124 nan 8.190 nan 0.000 0.446 72 I N 1.544 122.011 120.570 -0.172 0.000 2.436 72 I HA 0.588 4.758 4.170 -0.000 0.000 0.289 72 I C -0.964 174.882 176.117 -0.451 0.000 1.010 72 I CA -0.861 60.166 61.300 -0.456 0.000 1.098 72 I CB 2.004 39.710 38.000 -0.490 0.000 1.266 72 I HN 0.236 nan 8.210 nan 0.000 0.434 73 V N 6.367 125.895 119.914 -0.643 0.000 2.483 73 V HA 0.459 4.579 4.120 -0.000 0.000 0.295 73 V C -0.794 174.874 176.094 -0.711 0.000 1.035 73 V CA -0.524 61.502 62.300 -0.456 0.000 0.896 73 V CB 1.671 33.308 31.823 -0.310 0.000 0.986 73 V HN 0.381 nan 8.190 nan 0.000 0.447 74 F N 3.839 123.696 119.950 -0.155 0.000 2.445 74 F HA 0.602 5.129 4.527 -0.000 0.000 0.348 74 F C 0.241 176.034 175.800 -0.011 0.000 1.125 74 F CA -0.386 57.512 58.000 -0.170 0.000 0.983 74 F CB 1.314 40.217 39.000 -0.161 0.000 1.198 74 F HN 0.455 nan 8.300 nan 0.000 0.436 75 N N 0.538 119.307 118.700 0.115 0.000 3.229 75 N HA 0.714 5.454 4.740 -0.000 0.000 0.315 75 N C -1.323 174.424 175.510 0.396 0.000 1.520 75 N CA -0.634 52.565 53.050 0.249 0.000 0.769 75 N CB 2.288 40.780 38.487 0.008 0.000 1.766 75 N HN 0.425 nan 8.380 nan 0.000 0.618 76 S N -0.934 115.107 115.700 0.567 0.000 2.615 76 S HA 0.770 5.240 4.470 -0.000 0.000 0.269 76 S C -1.536 173.330 174.600 0.443 0.000 1.161 76 S CA -0.874 57.665 58.200 0.564 0.000 0.817 76 S CB 2.599 66.082 63.200 0.472 0.000 1.131 76 S HN 0.797 nan 8.310 nan 0.000 0.467 77 R N 0.104 120.726 120.500 0.203 0.000 2.833 77 R HA 0.325 4.665 4.340 -0.000 0.000 0.259 77 R C -1.935 174.350 176.300 -0.024 0.000 1.047 77 R CA -0.898 55.170 56.100 -0.054 0.000 0.916 77 R CB 0.518 30.487 30.300 -0.552 0.000 1.259 77 R HN 0.483 nan 8.270 nan 0.000 0.482 78 Q N 1.364 121.143 119.800 -0.035 0.000 2.382 78 Q HA 0.349 4.689 4.340 -0.000 0.000 0.229 78 Q C -2.147 173.824 176.000 -0.048 0.000 1.006 78 Q CA -1.692 54.108 55.803 -0.005 0.000 0.916 78 Q CB 0.903 29.639 28.738 -0.003 0.000 1.235 78 Q HN 0.449 nan 8.270 nan 0.000 0.512 79 P HA -0.045 nan 4.420 nan 0.000 0.268 79 P C -0.678 176.586 177.300 -0.061 0.000 1.205 79 P CA 0.100 63.188 63.100 -0.020 0.000 0.771 79 P CB 0.306 32.007 31.700 0.002 0.000 0.858 80 N N -0.509 118.140 118.700 -0.085 0.000 2.688 80 N HA -0.165 4.575 4.740 -0.000 0.000 0.258 80 N C -0.390 175.058 175.510 -0.102 0.000 1.016 80 N CA 1.401 54.397 53.050 -0.090 0.000 0.747 80 N CB -1.256 37.200 38.487 -0.052 0.000 0.895 80 N HN 0.584 nan 8.380 nan 0.000 0.543 81 A N -0.208 122.516 122.820 -0.160 0.000 2.594 81 A HA 0.820 5.140 4.320 -0.000 0.000 0.291 81 A C -2.449 174.999 177.584 -0.227 0.000 1.105 81 A CA -1.038 50.911 52.037 -0.146 0.000 0.694 81 A CB 1.863 20.796 19.000 -0.111 0.000 1.291 81 A HN 0.046 nan 8.150 nan 0.000 0.410 82 P HA 0.228 nan 4.420 nan 0.000 0.274 82 P C -0.868 176.344 177.300 -0.148 0.000 1.246 82 P CA -0.246 62.769 63.100 -0.141 0.000 0.795 82 P CB 0.452 32.131 31.700 -0.034 0.000 1.006 83 W N 0.430 121.687 121.300 -0.071 0.000 2.216 83 W HA 0.169 4.829 4.660 -0.000 0.000 0.326 83 W C 0.999 177.505 176.519 -0.020 0.000 1.319 83 W CA -0.583 56.718 57.345 -0.074 0.000 1.213 83 W CB 0.259 29.657 29.460 -0.102 0.000 1.171 83 W HN 0.210 nan 8.180 nan 0.000 0.557 84 L N 2.162 123.590 121.223 0.342 0.000 2.977 84 L HA 0.295 4.635 4.340 -0.000 0.000 0.175 84 L C 0.213 177.196 176.870 0.188 0.000 1.360 84 L CA -1.030 53.940 54.840 0.217 0.000 1.392 84 L CB -0.768 41.413 42.059 0.202 0.000 2.342 84 L HN -0.022 nan 8.230 nan 0.000 0.524 85 V N 0.903 120.908 119.914 0.151 0.000 2.421 85 V HA 0.025 4.145 4.120 -0.000 0.000 0.271 85 V C 0.083 176.267 176.094 0.150 0.000 1.031 85 V CA -0.294 62.075 62.300 0.116 0.000 1.032 85 V CB -0.123 31.745 31.823 0.076 0.000 1.009 85 V HN 0.644 nan 8.190 nan 0.000 0.477 86 E N 5.272 125.541 120.200 0.115 0.000 2.146 86 E HA 0.411 4.761 4.350 -0.000 0.000 0.282 86 E C -0.758 175.921 176.600 0.133 0.000 0.989 86 E CA -0.914 55.560 56.400 0.123 0.000 0.799 86 E CB 1.175 30.883 29.700 0.013 0.000 1.088 86 E HN 0.533 nan 8.360 nan 0.000 0.397 87 Q N 3.171 123.109 119.800 0.229 0.000 2.259 87 Q HA 0.328 4.668 4.340 -0.000 0.000 0.246 87 Q C -0.096 176.050 176.000 0.244 0.000 0.920 87 Q CA -0.211 55.716 55.803 0.206 0.000 0.895 87 Q CB 1.552 30.433 28.738 0.238 0.000 1.220 87 Q HN 0.657 nan 8.270 nan 0.000 0.439 88 R N -0.414 120.186 120.500 0.167 0.000 2.725 88 R HA 0.743 5.083 4.340 -0.000 0.000 0.277 88 R C -1.069 175.313 176.300 0.136 0.000 0.987 88 R CA -0.926 55.267 56.100 0.156 0.000 0.901 88 R CB 0.945 31.277 30.300 0.053 0.000 1.207 88 R HN 0.230 nan 8.270 nan 0.000 0.463 89 V N 1.548 121.558 119.914 0.158 0.000 2.495 89 V HA 0.328 4.448 4.120 -0.000 0.000 0.298 89 V C -0.090 176.039 176.094 0.058 0.000 1.031 89 V CA -0.670 61.698 62.300 0.112 0.000 0.871 89 V CB 2.056 33.983 31.823 0.174 0.000 0.988 89 V HN 0.878 nan 8.190 nan 0.000 0.432 90 S N 4.272 119.997 115.700 0.041 0.000 2.616 90 S HA 0.509 4.979 4.470 -0.000 0.000 0.277 90 S C -0.220 174.404 174.600 0.039 0.000 1.234 90 S CA -0.618 57.601 58.200 0.031 0.000 1.028 90 S CB 0.544 63.758 63.200 0.024 0.000 0.988 90 S HN 0.898 nan 8.310 nan 0.000 0.522 91 N N 0.360 119.086 118.700 0.043 0.000 2.413 91 N HA -0.111 4.629 4.740 -0.000 0.000 0.282 91 N C 0.372 175.935 175.510 0.088 0.000 1.368 91 N CA 0.161 53.246 53.050 0.058 0.000 0.627 91 N CB -1.351 37.165 38.487 0.049 0.000 0.899 91 N HN 0.323 nan 8.380 nan 0.000 0.517 92 V N 1.365 121.352 119.914 0.122 0.000 2.229 92 V HA -0.251 3.869 4.120 -0.000 0.000 0.243 92 V C 2.499 178.769 176.094 0.293 0.000 1.042 92 V CA 2.625 65.059 62.300 0.223 0.000 1.000 92 V CB -0.721 31.248 31.823 0.243 0.000 0.637 92 V HN 0.813 nan 8.190 nan 0.000 0.446 93 A N 0.631 123.593 122.820 0.236 0.000 1.917 93 A HA -0.323 3.997 4.320 -0.000 0.000 0.219 93 A C 1.967 179.671 177.584 0.200 0.000 1.182 93 A CA 2.576 54.758 52.037 0.241 0.000 0.633 93 A CB -1.053 18.029 19.000 0.137 0.000 0.819 93 A HN 0.653 nan 8.150 nan 0.000 0.448 94 N N -0.028 118.746 118.700 0.124 0.000 2.192 94 N HA -0.168 4.572 4.740 -0.000 0.000 0.188 94 N C 1.704 177.246 175.510 0.054 0.000 1.013 94 N CA 1.618 54.716 53.050 0.080 0.000 0.863 94 N CB -0.197 38.323 38.487 0.055 0.000 0.990 94 N HN 0.524 nan 8.380 nan 0.000 0.430 95 Q N -0.782 119.032 119.800 0.023 0.000 2.245 95 Q HA 0.070 4.410 4.340 -0.000 0.000 0.201 95 Q C 0.777 176.643 176.000 -0.223 0.000 0.955 95 Q CA 0.801 56.528 55.803 -0.126 0.000 0.870 95 Q CB -0.184 28.417 28.738 -0.229 0.000 0.945 95 Q HN 0.465 nan 8.270 nan 0.000 0.461 96 F N 0.021 120.027 119.950 0.094 0.000 2.660 96 F HA 0.181 4.708 4.527 -0.000 0.000 0.302 96 F C 0.429 176.265 175.800 0.060 0.000 1.103 96 F CA -0.863 57.185 58.000 0.080 0.000 1.340 96 F CB 0.132 39.178 39.000 0.076 0.000 1.048 96 F HN -0.105 nan 8.300 nan 0.000 0.551 97 I N 0.922 121.590 120.570 0.164 0.000 2.662 97 I HA 0.220 4.390 4.170 -0.000 0.000 0.285 97 I C 1.249 177.427 176.117 0.101 0.000 1.161 97 I CA 0.203 61.573 61.300 0.117 0.000 1.415 97 I CB -0.141 37.905 38.000 0.077 0.000 1.385 97 I HN 0.409 nan 8.210 nan 0.000 0.552 98 G N 3.390 112.249 108.800 0.097 0.000 2.148 98 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.203 98 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.203 98 G C 0.977 175.935 174.900 0.097 0.000 0.993 98 G CA 0.367 45.516 45.100 0.082 0.000 0.661 98 G HN 0.559 nan 8.290 nan 0.000 0.518 99 S N -0.391 115.386 115.700 0.128 0.000 2.310 99 S HA 0.440 4.910 4.470 -0.000 0.000 0.201 99 S C 1.816 176.464 174.600 0.080 0.000 1.032 99 S CA 1.877 60.156 58.200 0.132 0.000 0.993 99 S CB -0.372 62.938 63.200 0.183 0.000 0.970 99 S HN 2.269 nan 8.310 nan 0.000 0.446 100 G N 0.013 108.849 108.800 0.061 0.000 2.638 100 G HA2 0.243 4.203 3.960 -0.000 0.000 0.269 100 G HA3 0.243 4.203 3.960 -0.000 0.000 0.269 100 G C 0.772 175.686 174.900 0.023 0.000 1.141 100 G CA 0.267 45.389 45.100 0.037 0.000 1.081 100 G HN 1.495 nan 8.290 nan 0.000 0.527 101 G N -0.543 108.262 108.800 0.008 0.000 2.159 101 G HA2 0.069 4.029 3.960 -0.000 0.000 0.256 101 G HA3 0.069 4.029 3.960 -0.000 0.000 0.256 101 G C 0.277 175.171 174.900 -0.010 0.000 0.977 101 G CA 1.464 46.561 45.100 -0.005 0.000 0.652 101 G HN 2.333 nan 8.290 nan 0.000 0.531 102 K N -1.985 118.413 120.400 -0.003 0.000 2.660 102 K HA 0.800 5.120 4.320 -0.000 0.000 0.285 102 K C -0.827 175.783 176.600 0.016 0.000 0.997 102 K CA -0.481 55.799 56.287 -0.012 0.000 0.861 102 K CB 0.984 33.490 32.500 0.010 0.000 1.469 102 K HN 1.590 nan 8.250 nan 0.000 0.395 103 A N 1.910 124.711 122.820 -0.032 0.000 2.609 103 A HA 0.813 5.133 4.320 -0.000 0.000 0.291 103 A C -1.381 176.161 177.584 -0.069 0.000 1.096 103 A CA -1.076 50.989 52.037 0.045 0.000 0.684 103 A CB 1.732 20.863 19.000 0.217 0.000 1.282 103 A HN 0.887 nan 8.150 nan 0.000 0.412 104 M N 0.204 119.789 119.600 -0.026 0.000 2.378 104 M HA 0.789 5.269 4.480 -0.000 0.000 0.289 104 M C -1.893 174.358 176.300 -0.082 0.000 1.136 104 M CA -0.771 54.414 55.300 -0.192 0.000 0.917 104 M CB 1.932 34.336 32.600 -0.327 0.000 1.669 104 M HN 0.293 nan 8.290 nan 0.000 0.461 105 V N 1.927 121.801 119.914 -0.068 0.000 2.448 105 V HA 0.654 4.774 4.120 -0.000 0.000 0.295 105 V C -0.321 175.795 176.094 0.037 0.000 1.025 105 V CA -0.243 62.109 62.300 0.087 0.000 0.859 105 V CB 2.052 34.019 31.823 0.239 0.000 0.988 105 V HN 1.027 nan 8.190 nan 0.000 0.431 106 T N 3.933 118.487 114.554 0.000 0.000 2.856 106 T HA 0.688 5.038 4.350 -0.000 0.000 0.283 106 T C -0.677 173.976 174.700 -0.078 0.000 1.008 106 T CA -0.484 61.535 62.100 -0.134 0.000 0.997 106 T CB 1.935 70.654 68.868 -0.247 0.000 0.992 106 T HN 0.346 nan 8.240 nan 0.000 0.454 107 V N 3.441 123.252 119.914 -0.172 0.000 2.483 107 V HA 0.506 4.626 4.120 -0.000 0.000 0.297 107 V C -1.165 174.827 176.094 -0.171 0.000 1.027 107 V CA -0.889 61.378 62.300 -0.055 0.000 0.855 107 V CB 1.143 32.964 31.823 -0.005 0.000 0.995 107 V HN 0.803 nan 8.190 nan 0.000 0.424 108 F N 2.436 122.366 119.950 -0.034 0.000 2.415 108 F HA 0.429 4.956 4.527 -0.000 0.000 0.348 108 F C 0.480 176.191 175.800 -0.149 0.000 1.119 108 F CA -0.562 57.336 58.000 -0.169 0.000 1.069 108 F CB 1.265 39.994 39.000 -0.451 0.000 1.124 108 F HN 0.412 nan 8.300 nan 0.000 0.472 109 D N 2.786 123.269 120.400 0.138 0.000 2.441 109 D HA 0.072 4.712 4.640 -0.000 0.000 0.221 109 D C 0.617 176.961 176.300 0.074 0.000 1.156 109 D CA -0.038 54.053 54.000 0.152 0.000 0.896 109 D CB 0.103 41.028 40.800 0.209 0.000 1.028 109 D HN 0.444 nan 8.370 nan 0.000 0.509 110 H N 2.792 121.918 119.070 0.094 0.000 2.547 110 H HA 0.190 4.746 4.556 -0.000 0.000 0.274 110 H C 1.735 177.054 175.328 -0.015 0.000 1.024 110 H CA 0.602 56.675 56.048 0.041 0.000 1.155 110 H CB 0.378 30.155 29.762 0.025 0.000 1.344 110 H HN 0.727 nan 8.280 nan 0.000 0.598 111 G N 1.524 110.353 108.800 0.049 0.000 3.909 111 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.218 111 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.218 111 G C 1.050 175.917 174.900 -0.055 0.000 1.404 111 G CA 0.432 45.532 45.100 -0.001 0.000 0.905 111 G HN 0.543 nan 8.290 nan 0.000 0.589 112 D N 1.071 121.451 120.400 -0.034 0.000 2.398 112 D HA 0.287 4.927 4.640 -0.000 0.000 0.210 112 D C 0.747 177.006 176.300 -0.068 0.000 1.094 112 D CA 0.548 54.516 54.000 -0.053 0.000 0.839 112 D CB 0.657 41.438 40.800 -0.030 0.000 0.963 112 D HN 0.586 nan 8.370 nan 0.000 0.506 113 K N -0.659 119.703 120.400 -0.064 0.000 2.548 113 K HA 0.393 4.713 4.320 -0.000 0.000 0.282 113 K C -1.827 174.754 176.600 -0.032 0.000 1.006 113 K CA -0.771 55.509 56.287 -0.012 0.000 0.892 113 K CB 1.902 34.454 32.500 0.087 0.000 1.499 113 K HN -0.190 nan 8.250 nan 0.000 0.433 114 Y N 1.422 121.864 120.300 0.237 0.000 2.326 114 Y HA 0.234 4.784 4.550 -0.000 0.000 0.329 114 Y C -0.335 175.660 175.900 0.159 0.000 0.973 114 Y CA -0.624 57.584 58.100 0.180 0.000 1.162 114 Y CB 1.991 40.574 38.460 0.204 0.000 1.147 114 Y HN 0.378 nan 8.280 nan 0.000 0.456 115 Q N 3.227 123.192 119.800 0.276 0.000 2.296 115 Q HA 0.576 4.916 4.340 -0.000 0.000 0.257 115 Q C -1.433 174.730 176.000 0.272 0.000 0.942 115 Q CA -0.516 55.435 55.803 0.247 0.000 0.939 115 Q CB 1.034 29.909 28.738 0.228 0.000 1.198 115 Q HN 0.537 nan 8.270 nan 0.000 0.429 116 V N 4.910 124.926 119.914 0.169 0.000 2.398 116 V HA 0.400 4.520 4.120 -0.000 0.000 0.286 116 V C -0.412 175.776 176.094 0.156 0.000 1.026 116 V CA -0.618 61.781 62.300 0.164 0.000 0.868 116 V CB 1.673 33.587 31.823 0.151 0.000 0.982 116 V HN 0.561 nan 8.190 nan 0.000 0.443 117 V N 6.311 126.330 119.914 0.175 0.000 2.540 117 V HA 0.518 4.638 4.120 -0.000 0.000 0.302 117 V C -0.255 175.891 176.094 0.087 0.000 1.035 117 V CA -0.493 61.892 62.300 0.141 0.000 0.873 117 V CB 2.042 33.996 31.823 0.217 0.000 0.992 117 V HN 0.678 nan 8.190 nan 0.000 0.428 118 I N 4.985 125.577 120.570 0.037 0.000 2.330 118 I HA 0.399 4.569 4.170 -0.000 0.000 0.286 118 I C 0.728 176.839 176.117 -0.010 0.000 1.025 118 I CA 0.097 61.383 61.300 -0.023 0.000 1.197 118 I CB 0.352 38.234 38.000 -0.198 0.000 1.358 118 I HN 0.931 nan 8.210 nan 0.000 0.467 119 N N 4.199 122.913 118.700 0.024 0.000 1.854 119 N HA -0.287 4.453 4.740 -0.000 0.000 0.172 119 N C 0.427 175.967 175.510 0.049 0.000 0.700 119 N CA 1.667 54.744 53.050 0.045 0.000 1.268 119 N CB -0.446 38.078 38.487 0.062 0.000 1.408 119 N HN 0.681 nan 8.380 nan 0.000 0.428 120 E N 0.996 121.226 120.200 0.049 0.000 2.526 120 E HA 0.159 4.509 4.350 -0.000 0.000 0.208 120 E C -0.372 176.257 176.600 0.048 0.000 0.997 120 E CA -0.029 56.405 56.400 0.056 0.000 0.961 120 E CB 0.682 30.412 29.700 0.050 0.000 1.030 120 E HN 0.189 nan 8.360 nan 0.000 0.483 121 K N 1.969 122.388 120.400 0.033 0.000 2.234 121 K HA 0.184 4.504 4.320 -0.000 0.000 0.277 121 K C -0.691 175.927 176.600 0.031 0.000 1.038 121 K CA -0.126 56.175 56.287 0.022 0.000 0.888 121 K CB 1.038 33.539 32.500 0.002 0.000 1.091 121 K HN -0.197 nan 8.250 nan 0.000 0.467 122 T N 3.444 118.018 114.554 0.034 0.000 2.799 122 T HA 0.028 4.378 4.350 -0.000 0.000 0.296 122 T C 1.324 176.033 174.700 0.014 0.000 0.947 122 T CA -0.422 61.702 62.100 0.040 0.000 1.141 122 T CB 0.807 69.692 68.868 0.027 0.000 0.891 122 T HN 0.549 nan 8.240 nan 0.000 0.533 123 V N 2.703 122.624 119.914 0.012 0.000 3.125 123 V HA 0.548 4.668 4.120 -0.000 0.000 0.249 123 V C 0.579 176.623 176.094 -0.083 0.000 1.113 123 V CA 0.374 62.667 62.300 -0.011 0.000 1.106 123 V CB -0.211 31.635 31.823 0.039 0.000 0.768 123 V HN 0.782 nan 8.190 nan 0.000 0.468 124 I N -0.155 120.338 120.570 -0.128 0.000 2.771 124 I HA 0.353 4.523 4.170 -0.000 0.000 0.291 124 I C -1.843 174.212 176.117 -0.103 0.000 1.527 124 I CA -0.457 60.723 61.300 -0.201 0.000 1.024 124 I CB 2.162 39.840 38.000 -0.537 0.000 1.388 124 I HN -0.007 nan 8.210 nan 0.000 0.447 125 Q N 6.014 125.787 119.800 -0.046 0.000 2.509 125 Q HA 0.216 4.556 4.340 -0.000 0.000 0.236 125 Q C -1.294 174.739 176.000 0.055 0.000 1.073 125 Q CA -0.400 55.426 55.803 0.038 0.000 0.867 125 Q CB 1.104 29.856 28.738 0.023 0.000 1.181 125 Q HN 0.532 nan 8.270 nan 0.000 0.526 126 Y N 1.591 121.873 120.300 -0.031 0.000 2.425 126 Y HA 0.042 4.592 4.550 -0.000 0.000 0.331 126 Y C 0.022 175.959 175.900 0.061 0.000 1.157 126 Y CA 0.438 58.542 58.100 0.006 0.000 1.372 126 Y CB 0.925 39.432 38.460 0.078 0.000 1.253 126 Y HN 0.220 nan 8.280 nan 0.000 0.536 127 T N 7.402 121.641 114.554 -0.524 0.000 2.733 127 T HA 0.218 4.568 4.350 -0.000 0.000 0.294 127 T C -0.502 173.913 174.700 -0.475 0.000 0.956 127 T CA -0.872 61.011 62.100 -0.361 0.000 0.987 127 T CB 0.134 68.837 68.868 -0.275 0.000 0.920 127 T HN 0.474 nan 8.240 nan 0.000 0.470 128 K N 3.509 123.834 120.400 -0.125 0.000 2.405 128 K HA -0.037 4.283 4.320 -0.000 0.000 0.276 128 K C 1.252 177.869 176.600 0.029 0.000 1.099 128 K CA 0.272 56.591 56.287 0.053 0.000 1.120 128 K CB 0.420 32.910 32.500 -0.017 0.000 0.877 128 K HN 0.663 nan 8.250 nan 0.000 0.472 129 Q N 1.805 121.683 119.800 0.129 0.000 2.389 129 Q HA 0.081 4.421 4.340 -0.000 0.000 0.204 129 Q C 0.269 176.347 176.000 0.129 0.000 0.944 129 Q CA 0.701 56.568 55.803 0.106 0.000 0.908 129 Q CB 0.279 29.117 28.738 0.167 0.000 1.002 129 Q HN 0.547 nan 8.270 nan 0.000 0.493 130 I N -0.755 119.921 120.570 0.176 0.000 2.802 130 I HA 0.265 4.435 4.170 -0.000 0.000 0.298 130 I C -0.640 175.558 176.117 0.135 0.000 1.176 130 I CA -0.683 60.705 61.300 0.146 0.000 1.025 130 I CB 2.588 40.691 38.000 0.173 0.000 1.243 130 I HN -0.204 nan 8.210 nan 0.000 0.424 131 S N 1.475 117.229 115.700 0.091 0.000 2.689 131 S HA 0.990 5.460 4.470 -0.000 0.000 0.306 131 S C -0.151 174.495 174.600 0.077 0.000 1.104 131 S CA -0.346 57.894 58.200 0.066 0.000 0.973 131 S CB 2.177 65.396 63.200 0.032 0.000 1.121 131 S HN 1.137 nan 8.310 nan 0.000 0.523 132 G N 0.708 109.549 108.800 0.068 0.000 2.347 132 G HA2 0.244 4.204 3.960 -0.000 0.000 0.477 132 G HA3 0.244 4.204 3.960 -0.000 0.000 0.477 132 G C -0.666 174.287 174.900 0.088 0.000 1.349 132 G CA -0.455 44.687 45.100 0.070 0.000 1.000 132 G HN 0.949 nan 8.290 nan 0.000 0.605 133 T N -1.197 113.401 114.554 0.073 0.000 2.889 133 T HA 0.615 4.965 4.350 -0.000 0.000 0.291 133 T C 0.446 175.193 174.700 0.077 0.000 0.995 133 T CA 0.089 62.235 62.100 0.077 0.000 1.092 133 T CB 1.504 70.405 68.868 0.055 0.000 0.954 133 T HN 0.761 nan 8.240 nan 0.000 0.506 134 T N 2.771 117.378 114.554 0.088 0.000 2.794 134 T HA 0.339 4.689 4.350 -0.000 0.000 0.296 134 T C 1.337 176.047 174.700 0.016 0.000 0.949 134 T CA -0.371 61.763 62.100 0.057 0.000 1.101 134 T CB 0.842 69.747 68.868 0.062 0.000 0.905 134 T HN 0.872 nan 8.240 nan 0.000 0.516 135 S N 1.096 116.792 115.700 -0.007 0.000 2.559 135 S HA 0.300 4.770 4.470 -0.000 0.000 0.226 135 S C 0.618 175.182 174.600 -0.059 0.000 1.030 135 S CA -0.354 57.832 58.200 -0.024 0.000 0.956 135 S CB 0.291 63.484 63.200 -0.011 0.000 0.900 135 S HN 0.717 nan 8.310 nan 0.000 0.510 136 S N 0.519 116.176 115.700 -0.071 0.000 2.570 136 S HA 0.777 5.247 4.470 -0.000 0.000 0.270 136 S C -1.408 173.141 174.600 -0.085 0.000 1.149 136 S CA -1.003 57.139 58.200 -0.097 0.000 0.837 136 S CB 1.257 64.409 63.200 -0.079 0.000 1.124 136 S HN 0.285 nan 8.310 nan 0.000 0.465 137 L N 1.840 123.015 121.223 -0.080 0.000 2.388 137 L HA 0.845 5.185 4.340 -0.000 0.000 0.264 137 L C -0.427 176.465 176.870 0.037 0.000 0.998 137 L CA -0.735 54.107 54.840 0.003 0.000 0.817 137 L CB 2.502 44.596 42.059 0.059 0.000 1.338 137 L HN 1.012 nan 8.230 nan 0.000 0.414 138 S N 0.490 116.234 115.700 0.073 0.000 2.548 138 S HA 0.634 5.104 4.470 -0.000 0.000 0.286 138 S C -1.484 173.221 174.600 0.175 0.000 1.098 138 S CA -0.695 57.567 58.200 0.102 0.000 0.930 138 S CB 2.175 65.411 63.200 0.061 0.000 1.070 138 S HN 0.499 nan 8.310 nan 0.000 0.480 139 Y N 2.241 122.561 120.300 0.033 0.000 2.376 139 Y HA 0.526 5.076 4.550 -0.000 0.000 0.326 139 Y C -1.119 174.801 175.900 0.034 0.000 0.970 139 Y CA -1.528 56.583 58.100 0.018 0.000 1.248 139 Y CB 0.560 39.045 38.460 0.042 0.000 1.117 139 Y HN 0.921 nan 8.280 nan 0.000 0.476 140 N N 3.257 121.946 118.700 -0.018 0.000 2.370 140 N HA 0.757 5.497 4.740 -0.000 0.000 0.303 140 N C -1.225 174.174 175.510 -0.186 0.000 1.103 140 N CA -0.658 52.317 53.050 -0.125 0.000 0.848 140 N CB 1.760 40.270 38.487 0.038 0.000 1.235 140 N HN 0.593 nan 8.380 nan 0.000 0.496 141 S N -0.419 115.154 115.700 -0.211 0.000 2.638 141 S HA 0.415 4.885 4.470 -0.000 0.000 0.274 141 S C -0.925 173.620 174.600 -0.092 0.000 1.157 141 S CA -0.882 57.227 58.200 -0.151 0.000 0.826 141 S CB 1.693 64.761 63.200 -0.219 0.000 1.139 141 S HN 0.289 nan 8.310 nan 0.000 0.474 142 T N 1.866 116.382 114.554 -0.064 0.000 2.771 142 T HA 0.370 4.720 4.350 -0.000 0.000 0.291 142 T C -0.074 174.596 174.700 -0.049 0.000 0.954 142 T CA -0.144 61.928 62.100 -0.046 0.000 1.045 142 T CB 0.718 69.565 68.868 -0.035 0.000 0.917 142 T HN 0.710 nan 8.240 nan 0.000 0.484 143 E N 2.183 122.357 120.200 -0.043 0.000 3.025 143 E HA 0.107 4.457 4.350 -0.000 0.000 0.248 143 E C 1.412 177.993 176.600 -0.032 0.000 0.938 143 E CA 1.485 57.862 56.400 -0.038 0.000 0.958 143 E CB -0.659 29.024 29.700 -0.028 0.000 0.898 143 E HN 0.907 nan 8.360 nan 0.000 0.537 144 G N 3.325 112.107 108.800 -0.031 0.000 2.196 144 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.268 144 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.268 144 G C 0.721 175.606 174.900 -0.026 0.000 0.975 144 G CA 1.066 46.152 45.100 -0.023 0.000 0.648 144 G HN 0.976 nan 8.290 nan 0.000 0.538 145 T N -2.476 112.057 114.554 -0.034 0.000 3.296 145 T HA 0.622 4.972 4.350 -0.000 0.000 0.285 145 T C 0.558 175.224 174.700 -0.056 0.000 1.014 145 T CA 0.865 62.940 62.100 -0.040 0.000 0.920 145 T CB 0.823 69.668 68.868 -0.038 0.000 1.143 145 T HN 0.836 nan 8.240 nan 0.000 0.522 146 S N 1.455 117.127 115.700 -0.047 0.000 2.565 146 S HA 0.369 4.839 4.470 -0.000 0.000 0.276 146 S C 1.369 175.907 174.600 -0.102 0.000 1.326 146 S CA -0.831 57.335 58.200 -0.057 0.000 1.045 146 S CB 0.004 63.227 63.200 0.038 0.000 0.918 146 S HN 0.576 nan 8.310 nan 0.000 0.505 147 I N 1.047 121.461 120.570 -0.261 0.000 3.684 147 I HA 0.362 4.532 4.170 -0.000 0.000 0.304 147 I C -0.659 175.347 176.117 -0.184 0.000 1.278 147 I CA -0.042 61.055 61.300 -0.338 0.000 1.272 147 I CB -0.105 37.541 38.000 -0.591 0.000 1.029 147 I HN 0.243 nan 8.210 nan 0.000 0.458 148 F N 1.326 121.185 119.950 -0.152 0.000 2.613 148 F HA 0.525 5.052 4.527 0.000 0.000 0.342 148 F C 0.946 176.729 175.800 -0.028 0.000 1.066 148 F CA -2.183 55.727 58.000 -0.149 0.000 1.002 148 F CB 1.166 40.020 39.000 -0.244 0.000 1.319 148 F HN -0.071 nan 8.300 nan 0.000 0.495 149 S N -1.157 114.643 115.700 0.166 0.000 2.576 149 S HA 0.095 4.565 4.470 -0.000 0.000 0.272 149 S C 1.176 175.906 174.600 0.217 0.000 1.352 149 S CA 0.119 58.390 58.200 0.118 0.000 1.021 149 S CB 0.538 63.765 63.200 0.045 0.000 0.887 149 S HN 0.782 nan 8.310 nan 0.000 0.542 150 T N -1.547 113.110 114.554 0.171 0.000 2.929 150 T HA -0.012 4.338 4.350 -0.000 0.000 0.271 150 T C 0.511 175.378 174.700 0.280 0.000 1.085 150 T CA 0.670 62.890 62.100 0.201 0.000 1.125 150 T CB -0.516 68.412 68.868 0.099 0.000 0.874 150 T HN 0.452 nan 8.240 nan 0.000 0.494 151 V N 1.469 121.503 119.914 0.201 0.000 2.487 151 V HA 0.581 4.701 4.120 -0.000 0.000 0.298 151 V C -0.471 175.683 176.094 0.101 0.000 1.028 151 V CA -1.024 61.383 62.300 0.178 0.000 0.860 151 V CB 1.995 33.881 31.823 0.105 0.000 0.991 151 V HN 0.175 nan 8.190 nan 0.000 0.427 152 V N 4.214 124.170 119.914 0.071 0.000 2.459 152 V HA 0.406 4.526 4.120 -0.000 0.000 0.295 152 V C 0.093 176.234 176.094 0.077 0.000 1.029 152 V CA -0.636 61.638 62.300 -0.044 0.000 0.874 152 V CB 1.898 33.537 31.823 -0.306 0.000 0.985 152 V HN 0.873 nan 8.190 nan 0.000 0.438 153 E N 2.977 123.237 120.200 0.101 0.000 2.283 153 E HA 0.637 4.987 4.350 -0.000 0.000 0.278 153 E C -0.363 176.360 176.600 0.205 0.000 1.027 153 E CA -0.284 56.200 56.400 0.140 0.000 0.843 153 E CB 1.920 31.675 29.700 0.091 0.000 1.062 153 E HN 0.763 nan 8.360 nan 0.000 0.401 154 A N 2.803 125.714 122.820 0.152 0.000 2.343 154 A HA 0.537 4.857 4.320 -0.000 0.000 0.316 154 A C -0.875 176.737 177.584 0.048 0.000 1.104 154 A CA -0.628 51.417 52.037 0.014 0.000 0.768 154 A CB 1.274 20.227 19.000 -0.078 0.000 1.213 154 A HN 0.349 nan 8.150 nan 0.000 0.456 155 V N 2.535 122.415 119.914 -0.058 0.000 2.444 155 V HA 0.629 4.749 4.120 -0.000 0.000 0.294 155 V C 0.224 176.126 176.094 -0.321 0.000 1.022 155 V CA -0.220 61.986 62.300 -0.157 0.000 0.850 155 V CB 1.781 33.555 31.823 -0.081 0.000 0.992 155 V HN 1.082 nan 8.190 nan 0.000 0.426 156 T N 1.430 115.802 114.554 -0.303 0.000 2.855 156 T HA 0.731 5.081 4.350 -0.000 0.000 0.281 156 T C -1.096 173.373 174.700 -0.383 0.000 1.007 156 T CA -0.574 61.377 62.100 -0.248 0.000 1.009 156 T CB 1.337 70.180 68.868 -0.041 0.000 0.983 156 T HN 0.355 nan 8.240 nan 0.000 0.455 157 Y N 1.737 122.024 120.300 -0.023 0.000 2.447 157 Y HA 0.504 5.054 4.550 -0.000 0.000 0.325 157 Y C 0.910 176.815 175.900 0.010 0.000 0.976 157 Y CA -0.807 57.290 58.100 -0.005 0.000 1.280 157 Y CB 1.425 39.878 38.460 -0.011 0.000 1.104 157 Y HN 1.009 nan 8.280 nan 0.000 0.486 158 T N -1.612 113.018 114.554 0.128 0.000 2.932 158 T HA 0.672 5.022 4.350 -0.000 0.000 0.289 158 T C 0.739 175.491 174.700 0.087 0.000 1.039 158 T CA -0.511 61.647 62.100 0.096 0.000 1.024 158 T CB 1.767 70.675 68.868 0.067 0.000 1.090 158 T HN 1.093 nan 8.240 nan 0.000 0.496 159 G N 0.558 109.403 108.800 0.075 0.000 2.171 159 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.238 159 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.238 159 G C 0.423 175.363 174.900 0.065 0.000 1.039 159 G CA 0.317 45.454 45.100 0.062 0.000 0.759 159 G HN 0.768 nan 8.290 nan 0.000 0.501 160 L N -0.377 120.892 121.223 0.076 0.000 2.022 160 L HA 0.370 4.710 4.340 -0.000 0.000 0.204 160 L C 2.419 179.325 176.870 0.060 0.000 1.076 160 L CA 1.242 56.125 54.840 0.072 0.000 0.749 160 L CB -0.999 41.112 42.059 0.088 0.000 0.903 160 L HN 0.496 nan 8.230 nan 0.000 0.439 161 A N 0.000 122.858 122.820 0.063 0.000 2.254 161 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 161 A CA 0.000 52.068 52.037 0.052 0.000 0.836 161 A CB 0.000 19.034 19.000 0.057 0.000 0.831 161 A HN 0.000 nan 8.150 nan 0.000 0.486