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 2ido_1_A DATA FIRST_RESID 6 DATA SEQUENCE TRQIVLDTET TGMNQIGAHY EGHKIIEIGA VEVVNRRLTG NNFHVYLKPD DATA SEQUENCE RLVDPEAFGV HGIADEFLLD KPTFAEVADE FMDYIRGAEL VIHNAAFDIG DATA SEQUENCE FMDYEFSLLK RDIPKTNTFC KVTDSLAVAR KMFPGKRNSL DALCARYEID DATA SEQUENCE NSXRXLHGAL LDAQILAEVY LAMTG 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.692 174.700 -0.013 0.000 1.109 6 T CA 0.000 62.093 62.100 -0.011 0.000 1.349 6 T CB 0.000 68.865 68.868 -0.004 0.000 0.612 7 R N 0.697 121.184 120.500 -0.021 0.000 2.668 7 R HA 0.773 5.114 4.340 0.000 0.000 0.272 7 R C -1.579 174.707 176.300 -0.023 0.000 1.019 7 R CA -0.898 55.187 56.100 -0.025 0.000 0.894 7 R CB 1.644 31.912 30.300 -0.052 0.000 1.228 7 R HN 0.610 nan 8.270 nan 0.000 0.460 8 Q N 1.869 121.666 119.800 -0.005 0.000 2.312 8 Q HA 0.508 4.848 4.340 0.000 0.000 0.263 8 Q C -0.800 175.201 176.000 0.003 0.000 0.995 8 Q CA -0.900 54.904 55.803 0.001 0.000 0.853 8 Q CB 2.428 31.188 28.738 0.037 0.000 1.300 8 Q HN 0.418 nan 8.270 nan 0.000 0.448 9 I N 2.886 123.457 120.570 0.001 0.000 2.411 9 I HA 0.258 4.429 4.170 0.000 0.000 0.284 9 I C -0.632 175.520 176.117 0.058 0.000 1.012 9 I CA -0.690 60.643 61.300 0.055 0.000 1.119 9 I CB 1.482 39.524 38.000 0.070 0.000 1.261 9 I HN 0.377 nan 8.210 nan 0.000 0.448 10 V N 7.562 127.514 119.914 0.063 0.000 2.408 10 V HA 0.359 4.480 4.120 0.000 0.000 0.267 10 V C 0.171 176.319 176.094 0.090 0.000 1.047 10 V CA -0.314 62.004 62.300 0.029 0.000 0.937 10 V CB 1.667 33.500 31.823 0.016 0.000 0.999 10 V HN 0.544 nan 8.190 nan 0.000 0.472 11 L N 4.421 125.705 121.223 0.101 0.000 2.354 11 L HA 0.886 5.226 4.340 0.000 0.000 0.264 11 L C -1.194 175.759 176.870 0.138 0.000 1.008 11 L CA -0.310 54.624 54.840 0.156 0.000 0.819 11 L CB 2.559 44.758 42.059 0.234 0.000 1.339 11 L HN 0.707 nan 8.230 nan 0.000 0.420 12 D N 0.386 120.870 120.400 0.139 0.000 2.609 12 D HA 0.646 5.286 4.640 0.000 0.000 0.239 12 D C -1.503 174.872 176.300 0.125 0.000 1.229 12 D CA 0.100 54.178 54.000 0.130 0.000 0.808 12 D CB 2.476 43.322 40.800 0.076 0.000 1.448 12 D HN 0.727 nan 8.370 nan 0.000 0.433 13 T N -0.760 113.878 114.554 0.141 0.000 2.896 13 T HA 0.751 5.102 4.350 0.000 0.000 0.297 13 T C -0.932 173.824 174.700 0.093 0.000 1.108 13 T CA -0.937 61.216 62.100 0.089 0.000 1.004 13 T CB 1.950 70.861 68.868 0.071 0.000 1.159 13 T HN 0.169 nan 8.240 nan 0.000 0.499 14 E N 1.353 121.567 120.200 0.023 0.000 2.227 14 E HA 0.707 5.057 4.350 0.000 0.000 0.268 14 E C -0.111 176.454 176.600 -0.059 0.000 0.907 14 E CA -0.577 55.844 56.400 0.034 0.000 0.786 14 E CB 2.149 31.828 29.700 -0.036 0.000 1.191 14 E HN 0.994 nan 8.360 nan 0.000 0.411 15 T N -3.229 111.319 114.554 -0.009 0.000 2.831 15 T HA 0.332 4.683 4.350 0.000 0.000 0.287 15 T C 0.953 175.733 174.700 0.133 0.000 1.070 15 T CA -0.287 61.751 62.100 -0.104 0.000 1.010 15 T CB 0.994 69.594 68.868 -0.447 0.000 1.264 15 T HN 0.335 nan 8.240 nan 0.000 0.532 16 T N -2.416 112.256 114.554 0.196 0.000 3.118 16 T HA 0.502 4.852 4.350 0.000 0.000 0.260 16 T C 1.233 176.159 174.700 0.377 0.000 1.139 16 T CA 0.635 62.941 62.100 0.342 0.000 1.085 16 T CB -0.737 68.361 68.868 0.383 0.000 0.934 16 T HN 1.644 nan 8.240 nan 0.000 0.518 17 G N 0.883 109.782 108.800 0.165 0.000 2.334 17 G HA2 0.400 4.360 3.960 0.000 0.000 0.249 17 G HA3 0.400 4.360 3.960 0.000 0.000 0.249 17 G C -1.508 173.109 174.900 -0.472 0.000 1.327 17 G CA -0.482 44.547 45.100 -0.118 0.000 0.979 17 G HN 0.950 nan 8.290 nan 0.000 0.471 18 M N -1.467 117.784 119.600 -0.581 0.000 2.694 18 M HA 0.568 5.048 4.480 0.000 0.000 0.276 18 M C -2.125 174.169 176.300 -0.010 0.000 1.167 18 M CA -1.135 54.061 55.300 -0.173 0.000 0.849 18 M CB 1.776 34.579 32.600 0.339 0.000 1.705 18 M HN 0.383 nan 8.290 nan 0.000 0.504 19 N N 2.119 120.873 118.700 0.091 0.000 2.455 19 N HA 0.174 4.914 4.740 0.000 0.000 0.280 19 N C 0.029 175.583 175.510 0.073 0.000 1.055 19 N CA -0.287 52.819 53.050 0.093 0.000 0.961 19 N CB 2.086 40.593 38.487 0.034 0.000 1.121 19 N HN 0.867 nan 8.380 nan 0.000 0.476 20 Q N 1.605 121.440 119.800 0.059 0.000 2.167 20 Q HA 0.023 4.363 4.340 0.000 0.000 0.202 20 Q C -0.135 175.880 176.000 0.025 0.000 0.970 20 Q CA 1.105 56.933 55.803 0.042 0.000 0.855 20 Q CB 0.351 29.110 28.738 0.035 0.000 0.911 20 Q HN 0.499 nan 8.270 nan 0.000 0.438 21 I N -0.744 119.834 120.570 0.012 0.000 2.892 21 I HA 0.474 4.645 4.170 0.000 0.000 0.306 21 I C 0.758 176.855 176.117 -0.034 0.000 1.078 21 I CA 0.352 61.648 61.300 -0.007 0.000 1.032 21 I CB 0.984 38.980 38.000 -0.006 0.000 1.229 21 I HN 0.400 nan 8.210 nan 0.000 0.435 22 G N 3.068 111.840 108.800 -0.048 0.000 2.697 22 G HA2 0.005 3.966 3.960 0.000 0.000 0.240 22 G HA3 0.005 3.966 3.960 0.000 0.000 0.240 22 G C 0.052 174.856 174.900 -0.160 0.000 1.346 22 G CA -0.184 44.861 45.100 -0.091 0.000 0.887 22 G HN 1.209 nan 8.290 nan 0.000 0.569 23 A N 0.663 123.308 122.820 -0.293 0.000 2.537 23 A HA 0.424 4.744 4.320 0.000 0.000 0.260 23 A C 1.585 178.741 177.584 -0.713 0.000 1.082 23 A CA 1.273 52.935 52.037 -0.625 0.000 0.765 23 A CB -0.321 18.132 19.000 -0.911 0.000 1.019 23 A HN 1.899 nan 8.150 nan 0.000 0.507 24 H N 2.543 121.249 119.070 -0.606 0.000 2.457 24 H HA -0.244 4.312 4.556 0.000 0.000 0.297 24 H C 1.097 176.132 175.328 -0.488 0.000 1.092 24 H CA 2.331 58.159 56.048 -0.366 0.000 1.309 24 H CB -0.494 29.208 29.762 -0.101 0.000 1.382 24 H HN 0.955 nan 8.280 nan 0.000 0.535 25 Y N 0.945 120.513 120.300 -1.220 0.000 2.503 25 Y HA 0.264 4.814 4.550 0.000 0.000 0.278 25 Y C 0.816 176.155 175.900 -0.934 0.000 1.111 25 Y CA -0.496 56.675 58.100 -1.547 0.000 1.270 25 Y CB -0.560 36.515 38.460 -2.309 0.000 1.063 25 Y HN -0.003 nan 8.280 nan 0.000 0.548 26 E N 2.184 121.883 120.200 -0.834 0.000 2.868 26 E HA 0.192 4.543 4.350 0.000 0.000 0.246 26 E C 1.392 177.906 176.600 -0.144 0.000 0.962 26 E CA 1.322 57.441 56.400 -0.467 0.000 0.955 26 E CB -0.408 29.073 29.700 -0.364 0.000 0.903 26 E HN 0.716 nan 8.360 nan 0.000 0.524 27 G N 3.857 112.666 108.800 0.015 0.000 2.184 27 G HA2 -0.281 3.679 3.960 0.000 0.000 0.264 27 G HA3 -0.281 3.679 3.960 0.000 0.000 0.264 27 G C 0.199 175.082 174.900 -0.029 0.000 0.975 27 G CA 0.455 45.572 45.100 0.030 0.000 0.642 27 G HN 0.684 nan 8.290 nan 0.000 0.536 28 H N -0.310 118.898 119.070 0.229 0.000 2.713 28 H HA 0.724 5.280 4.556 0.000 0.000 0.340 28 H C -0.021 175.591 175.328 0.472 0.000 1.271 28 H CA -0.215 56.039 56.048 0.344 0.000 1.306 28 H CB 1.644 31.684 29.762 0.463 0.000 1.839 28 H HN 0.113 nan 8.280 nan 0.000 0.627 29 K N 1.076 121.785 120.400 0.514 0.000 2.532 29 K HA 0.360 4.680 4.320 0.000 0.000 0.265 29 K C -0.483 176.160 176.600 0.071 0.000 0.948 29 K CA -0.686 55.782 56.287 0.301 0.000 0.842 29 K CB 2.569 35.174 32.500 0.174 0.000 1.392 29 K HN 0.439 nan 8.250 nan 0.000 0.436 30 I N 3.165 123.727 120.570 -0.014 0.000 2.529 30 I HA 0.115 4.285 4.170 0.000 0.000 0.284 30 I C 1.603 177.711 176.117 -0.016 0.000 1.082 30 I CA 0.069 61.300 61.300 -0.116 0.000 1.406 30 I CB 0.433 38.394 38.000 -0.065 0.000 1.405 30 I HN 0.615 nan 8.210 nan 0.000 0.548 31 I N 1.510 122.061 120.570 -0.032 0.000 4.227 31 I HA 0.444 4.615 4.170 0.000 0.000 0.334 31 I C 0.322 176.463 176.117 0.040 0.000 1.341 31 I CA 0.025 61.340 61.300 0.024 0.000 1.123 31 I CB 0.534 38.548 38.000 0.023 0.000 1.097 31 I HN 0.560 nan 8.210 nan 0.000 0.399 32 E N 1.754 121.927 120.200 -0.045 0.000 2.354 32 E HA 0.586 4.936 4.350 0.000 0.000 0.283 32 E C -1.756 174.767 176.600 -0.128 0.000 0.938 32 E CA -0.661 55.655 56.400 -0.140 0.000 0.777 32 E CB 2.926 32.554 29.700 -0.121 0.000 1.222 32 E HN 0.264 nan 8.360 nan 0.000 0.423 33 I N 2.719 123.182 120.570 -0.178 0.000 2.466 33 I HA 0.556 4.726 4.170 0.000 0.000 0.289 33 I C -0.032 176.077 176.117 -0.013 0.000 1.026 33 I CA -0.741 60.505 61.300 -0.091 0.000 1.078 33 I CB 2.171 40.053 38.000 -0.196 0.000 1.249 33 I HN 0.560 nan 8.210 nan 0.000 0.429 34 G N 4.357 113.187 108.800 0.049 0.000 2.617 34 G HA2 0.844 4.804 3.960 0.000 0.000 0.306 34 G HA3 0.844 4.804 3.960 0.000 0.000 0.306 34 G C -1.551 173.411 174.900 0.104 0.000 1.360 34 G CA -0.576 44.537 45.100 0.022 0.000 0.983 34 G HN 0.790 nan 8.290 nan 0.000 0.496 35 A N 0.697 123.594 122.820 0.129 0.000 2.547 35 A HA 0.804 5.124 4.320 0.000 0.000 0.297 35 A C -0.771 176.934 177.584 0.200 0.000 1.056 35 A CA -0.373 51.793 52.037 0.215 0.000 0.688 35 A CB 1.709 20.950 19.000 0.401 0.000 1.282 35 A HN 2.188 nan 8.150 nan 0.000 0.400 36 V N -0.264 119.758 119.914 0.180 0.000 2.540 36 V HA 0.759 4.879 4.120 0.000 0.000 0.302 36 V C -0.240 175.957 176.094 0.172 0.000 1.035 36 V CA -0.609 61.788 62.300 0.161 0.000 0.873 36 V CB 1.468 33.339 31.823 0.080 0.000 0.992 36 V HN 1.027 nan 8.190 nan 0.000 0.428 37 E N 3.054 123.367 120.200 0.187 0.000 2.331 37 E HA 0.602 4.952 4.350 0.000 0.000 0.272 37 E C -1.357 175.288 176.600 0.074 0.000 1.036 37 E CA -0.520 55.949 56.400 0.116 0.000 0.864 37 E CB 1.780 31.541 29.700 0.102 0.000 1.035 37 E HN 0.745 nan 8.360 nan 0.000 0.408 38 V N 4.823 124.768 119.914 0.052 0.000 2.577 38 V HA 0.332 4.453 4.120 0.000 0.000 0.303 38 V C -0.884 175.231 176.094 0.035 0.000 1.042 38 V CA -0.789 61.541 62.300 0.050 0.000 0.872 38 V CB 1.904 33.768 31.823 0.069 0.000 0.998 38 V HN 0.502 nan 8.190 nan 0.000 0.423 39 V N 4.629 124.561 119.914 0.029 0.000 2.525 39 V HA 0.543 4.663 4.120 0.000 0.000 0.299 39 V C 0.110 176.215 176.094 0.019 0.000 1.034 39 V CA -0.845 61.467 62.300 0.019 0.000 0.863 39 V CB 1.723 33.552 31.823 0.011 0.000 0.999 39 V HN 0.955 nan 8.190 nan 0.000 0.423 40 N N 4.157 122.868 118.700 0.018 0.000 2.758 40 N HA -0.187 4.553 4.740 0.000 0.000 0.248 40 N C 0.656 176.174 175.510 0.014 0.000 1.076 40 N CA 0.991 54.049 53.050 0.013 0.000 0.696 40 N CB -0.708 37.785 38.487 0.009 0.000 0.979 40 N HN 0.934 nan 8.380 nan 0.000 0.550 41 R N -2.348 118.165 120.500 0.022 0.000 3.770 41 R HA -0.240 4.100 4.340 0.000 0.000 0.305 41 R C 0.226 176.537 176.300 0.017 0.000 1.184 41 R CA 1.457 57.568 56.100 0.019 0.000 0.823 41 R CB -1.190 29.110 30.300 0.001 0.000 1.285 41 R HN 0.547 nan 8.270 nan 0.000 0.499 42 R N 0.909 121.423 120.500 0.022 0.000 2.621 42 R HA 0.371 4.711 4.340 0.000 0.000 0.292 42 R C -0.540 175.777 176.300 0.029 0.000 0.969 42 R CA -0.764 55.348 56.100 0.021 0.000 0.887 42 R CB 1.130 31.440 30.300 0.016 0.000 1.180 42 R HN 0.059 nan 8.270 nan 0.000 0.450 43 L N 4.642 125.882 121.223 0.029 0.000 2.407 43 L HA 0.106 4.447 4.340 0.000 0.000 0.282 43 L C 1.767 178.660 176.870 0.038 0.000 1.110 43 L CA -0.151 54.711 54.840 0.037 0.000 0.863 43 L CB 1.283 43.360 42.059 0.031 0.000 1.207 43 L HN 0.912 nan 8.230 nan 0.000 0.454 44 T N -1.383 113.198 114.554 0.046 0.000 2.867 44 T HA -0.029 4.321 4.350 0.000 0.000 0.268 44 T C 1.470 176.202 174.700 0.054 0.000 1.057 44 T CA 0.823 62.950 62.100 0.046 0.000 1.136 44 T CB 0.046 68.943 68.868 0.048 0.000 0.874 44 T HN 0.881 nan 8.240 nan 0.000 0.466 45 G N 1.467 110.307 108.800 0.066 0.000 2.195 45 G HA2 -0.254 3.706 3.960 0.000 0.000 0.224 45 G HA3 -0.254 3.706 3.960 0.000 0.000 0.224 45 G C 0.135 175.093 174.900 0.096 0.000 0.990 45 G CA 0.035 45.175 45.100 0.067 0.000 0.639 45 G HN 0.812 nan 8.290 nan 0.000 0.514 46 N N 1.892 120.669 118.700 0.127 0.000 2.895 46 N HA 0.267 5.008 4.740 0.000 0.000 0.277 46 N C 0.007 175.702 175.510 0.308 0.000 1.185 46 N CA -0.116 53.051 53.050 0.194 0.000 1.106 46 N CB -0.291 38.302 38.487 0.178 0.000 1.422 46 N HN 0.393 nan 8.380 nan 0.000 0.521 47 N N 1.197 120.025 118.700 0.212 0.000 2.477 47 N HA 0.371 5.111 4.740 0.000 0.000 0.284 47 N C -1.300 174.227 175.510 0.029 0.000 1.182 47 N CA -0.281 52.871 53.050 0.171 0.000 0.949 47 N CB 0.886 39.421 38.487 0.079 0.000 1.204 47 N HN 0.304 nan 8.380 nan 0.000 0.526 48 F N 0.390 120.147 119.950 -0.322 0.000 2.529 48 F HA 0.363 4.890 4.527 0.000 0.000 0.320 48 F C -0.697 175.015 175.800 -0.146 0.000 1.118 48 F CA -0.524 57.205 58.000 -0.452 0.000 0.915 48 F CB 1.166 39.544 39.000 -1.037 0.000 1.161 48 F HN 0.403 nan 8.300 nan 0.000 0.445 49 H N 5.767 124.309 119.070 -0.881 0.000 3.083 49 H HA 0.625 5.181 4.556 0.000 0.000 0.339 49 H C -2.023 172.847 175.328 -0.763 0.000 1.020 49 H CA -0.788 54.866 56.048 -0.656 0.000 1.360 49 H CB 1.797 31.337 29.762 -0.371 0.000 1.811 49 H HN 0.641 nan 8.280 nan 0.000 0.493 50 V N 1.970 121.385 119.914 -0.832 0.000 3.012 50 V HA 0.502 4.622 4.120 0.000 0.000 0.307 50 V C -1.817 173.888 176.094 -0.648 0.000 1.166 50 V CA -0.896 60.974 62.300 -0.716 0.000 0.974 50 V CB 1.773 33.267 31.823 -0.549 0.000 1.040 50 V HN 0.530 nan 8.190 nan 0.000 0.428 51 Y N 2.899 123.024 120.300 -0.292 0.000 2.387 51 Y HA 0.840 5.390 4.550 -0.000 0.000 0.336 51 Y C 0.034 175.853 175.900 -0.135 0.000 1.067 51 Y CA -0.855 57.155 58.100 -0.150 0.000 1.114 51 Y CB 1.995 40.420 38.460 -0.059 0.000 1.208 51 Y HN 0.626 nan 8.280 nan 0.000 0.458 52 L N 2.792 124.062 121.223 0.078 0.000 2.381 52 L HA 0.510 4.850 4.340 0.000 0.000 0.268 52 L C -0.509 176.388 176.870 0.046 0.000 0.997 52 L CA -1.252 53.609 54.840 0.034 0.000 0.818 52 L CB 2.135 44.220 42.059 0.044 0.000 1.310 52 L HN 0.462 nan 8.230 nan 0.000 0.416 53 K N 4.530 124.943 120.400 0.021 0.000 2.316 53 K HA 0.333 4.654 4.320 0.000 0.000 0.289 53 K C -2.349 174.276 176.600 0.042 0.000 1.070 53 K CA -1.198 55.100 56.287 0.018 0.000 0.928 53 K CB 0.871 33.367 32.500 -0.006 0.000 1.039 53 K HN 0.268 nan 8.250 nan 0.000 0.480 54 P HA 0.150 nan 4.420 nan 0.000 0.281 54 P C -0.943 176.386 177.300 0.048 0.000 1.264 54 P CA -0.432 62.706 63.100 0.063 0.000 0.824 54 P CB 0.978 32.728 31.700 0.085 0.000 1.092 55 D N 0.027 120.455 120.400 0.046 0.000 2.587 55 D HA 0.134 4.774 4.640 0.000 0.000 0.233 55 D C 0.541 176.861 176.300 0.034 0.000 1.213 55 D CA -0.310 53.710 54.000 0.033 0.000 0.827 55 D CB -0.133 40.682 40.800 0.025 0.000 1.006 55 D HN 0.459 nan 8.370 nan 0.000 0.490 56 R N -1.799 118.728 120.500 0.045 0.000 2.756 56 R HA 0.540 4.881 4.340 0.000 0.000 0.273 56 R C -1.231 175.104 176.300 0.058 0.000 1.030 56 R CA -1.044 55.081 56.100 0.042 0.000 0.887 56 R CB 0.511 30.832 30.300 0.035 0.000 1.274 56 R HN -0.089 nan 8.270 nan 0.000 0.461 57 L N 0.972 122.228 121.223 0.056 0.000 2.399 57 L HA 0.454 4.794 4.340 0.000 0.000 0.266 57 L C -0.041 176.898 176.870 0.116 0.000 1.114 57 L CA -1.280 53.602 54.840 0.071 0.000 0.804 57 L CB 1.488 43.576 42.059 0.049 0.000 1.146 57 L HN 0.300 nan 8.230 nan 0.000 0.451 58 V N 1.071 121.070 119.914 0.142 0.000 2.530 58 V HA 0.046 4.166 4.120 0.000 0.000 0.282 58 V C -0.033 176.176 176.094 0.191 0.000 1.048 58 V CA -0.470 61.960 62.300 0.216 0.000 0.997 58 V CB 1.130 33.126 31.823 0.288 0.000 0.987 58 V HN 0.607 nan 8.190 nan 0.000 0.477 59 D N 6.537 127.072 120.400 0.225 0.000 2.424 59 D HA 0.146 4.786 4.640 0.000 0.000 0.244 59 D C -1.396 174.994 176.300 0.151 0.000 1.134 59 D CA -1.507 52.599 54.000 0.178 0.000 0.881 59 D CB 1.524 42.449 40.800 0.210 0.000 1.191 59 D HN 0.281 nan 8.370 nan 0.000 0.445 60 P HA -0.182 nan 4.420 nan 0.000 0.216 60 P C 1.217 178.587 177.300 0.116 0.000 1.150 60 P CA 1.090 64.252 63.100 0.104 0.000 0.843 60 P CB 0.366 32.098 31.700 0.054 0.000 0.787 61 E N -0.345 119.899 120.200 0.073 0.000 2.058 61 E HA -0.226 4.125 4.350 0.000 0.000 0.194 61 E C 1.948 178.530 176.600 -0.031 0.000 0.997 61 E CA 1.353 57.769 56.400 0.026 0.000 0.801 61 E CB -0.556 29.160 29.700 0.027 0.000 0.746 61 E HN 0.071 nan 8.360 nan 0.000 0.450 62 A N 0.609 123.425 122.820 -0.007 0.000 1.908 62 A HA -0.197 4.123 4.320 0.000 0.000 0.218 62 A C 2.010 179.273 177.584 -0.535 0.000 1.181 62 A CA 1.401 53.358 52.037 -0.133 0.000 0.627 62 A CB -0.947 18.125 19.000 0.120 0.000 0.818 62 A HN 0.539 nan 8.150 nan 0.000 0.445 63 F N 1.285 121.038 119.950 -0.328 0.000 2.216 63 F HA -0.021 4.506 4.527 -0.000 0.000 0.300 63 F C 2.195 177.822 175.800 -0.288 0.000 1.085 63 F CA 1.255 59.078 58.000 -0.295 0.000 1.326 63 F CB -0.524 38.447 39.000 -0.048 0.000 1.027 63 F HN 0.197 nan 8.300 nan 0.000 0.497 64 G N -0.363 108.323 108.800 -0.190 0.000 2.448 64 G HA2 -0.164 3.796 3.960 0.000 0.000 0.219 64 G HA3 -0.164 3.796 3.960 0.000 0.000 0.219 64 G C 1.593 176.279 174.900 -0.357 0.000 1.127 64 G CA 1.182 46.153 45.100 -0.216 0.000 0.766 64 G HN 0.358 nan 8.290 nan 0.000 0.552 65 V N 0.813 120.468 119.914 -0.433 0.000 2.374 65 V HA -0.003 4.118 4.120 0.000 0.000 0.241 65 V C 2.239 178.111 176.094 -0.371 0.000 1.034 65 V CA 2.051 64.099 62.300 -0.421 0.000 1.037 65 V CB -0.419 31.224 31.823 -0.300 0.000 0.682 65 V HN 0.691 nan 8.190 nan 0.000 0.463 66 H N -0.519 118.429 119.070 -0.204 0.000 2.648 66 H HA 0.422 4.979 4.556 0.001 0.000 0.265 66 H C 1.554 176.711 175.328 -0.286 0.000 0.961 66 H CA 0.105 56.062 56.048 -0.151 0.000 1.185 66 H CB -0.360 29.386 29.762 -0.027 0.000 1.449 66 H HN 0.356 nan 8.280 nan 0.000 0.523 67 G N 1.029 109.548 108.800 -0.469 0.000 2.225 67 G HA2 -0.299 3.661 3.960 0.000 0.000 0.267 67 G HA3 -0.299 3.661 3.960 0.000 0.000 0.267 67 G C -0.081 174.701 174.900 -0.197 0.000 1.024 67 G CA 0.482 45.077 45.100 -0.842 0.000 0.784 67 G HN 0.509 nan 8.290 nan 0.000 0.507 68 I N 1.256 122.010 120.570 0.307 0.000 2.297 68 I HA 0.534 4.704 4.170 0.000 0.000 0.291 68 I C 0.928 177.319 176.117 0.457 0.000 1.033 68 I CA -0.344 61.068 61.300 0.186 0.000 1.253 68 I CB 1.241 39.191 38.000 -0.083 0.000 1.396 68 I HN 0.283 nan 8.210 nan 0.000 0.476 69 A N 5.124 128.175 122.820 0.384 0.000 2.322 69 A HA 0.217 4.538 4.320 0.000 0.000 0.269 69 A C 0.957 178.669 177.584 0.214 0.000 1.094 69 A CA -0.481 51.735 52.037 0.297 0.000 0.807 69 A CB 0.379 19.489 19.000 0.184 0.000 1.047 69 A HN 0.768 nan 8.150 nan 0.000 0.487 70 D N 0.966 121.439 120.400 0.121 0.000 2.117 70 D HA -0.151 4.489 4.640 0.000 0.000 0.197 70 D C 1.386 177.732 176.300 0.077 0.000 0.987 70 D CA 1.851 55.906 54.000 0.091 0.000 0.829 70 D CB -0.019 40.808 40.800 0.045 0.000 0.961 70 D HN 0.734 nan 8.370 nan 0.000 0.460 71 E N 0.194 120.435 120.200 0.069 0.000 2.160 71 E HA -0.157 4.193 4.350 0.000 0.000 0.195 71 E C 1.707 178.355 176.600 0.081 0.000 0.991 71 E CA 0.468 56.902 56.400 0.057 0.000 0.810 71 E CB -0.345 29.384 29.700 0.048 0.000 0.742 71 E HN 0.288 nan 8.360 nan 0.000 0.466 72 F N 0.169 120.099 119.950 -0.034 0.000 2.259 72 F HA 0.020 4.547 4.527 0.001 0.000 0.298 72 F C 1.416 177.162 175.800 -0.089 0.000 1.088 72 F CA 0.922 58.875 58.000 -0.078 0.000 1.358 72 F CB 0.187 39.119 39.000 -0.112 0.000 1.040 72 F HN -0.058 nan 8.300 nan 0.000 0.505 73 L N -0.352 120.849 121.223 -0.037 0.000 2.509 73 L HA -0.043 4.297 4.340 0.000 0.000 0.222 73 L C 2.085 178.890 176.870 -0.109 0.000 1.123 73 L CA 0.097 54.876 54.840 -0.102 0.000 0.856 73 L CB -0.505 41.579 42.059 0.042 0.000 0.985 73 L HN 0.170 nan 8.230 nan 0.000 0.456 74 L N 0.789 121.958 121.223 -0.090 0.000 2.127 74 L HA -0.214 4.126 4.340 0.000 0.000 0.211 74 L C 1.771 178.587 176.870 -0.091 0.000 1.089 74 L CA 1.434 56.233 54.840 -0.069 0.000 0.757 74 L CB -0.497 41.533 42.059 -0.048 0.000 0.899 74 L HN 0.494 nan 8.230 nan 0.000 0.434 75 D N -1.929 118.385 120.400 -0.144 0.000 2.340 75 D HA 0.007 4.647 4.640 0.000 0.000 0.217 75 D C 0.513 176.725 176.300 -0.146 0.000 1.081 75 D CA -0.014 53.906 54.000 -0.134 0.000 0.842 75 D CB 0.095 40.808 40.800 -0.145 0.000 0.934 75 D HN -0.022 nan 8.370 nan 0.000 0.511 76 K N 1.714 122.019 120.400 -0.158 0.000 2.098 76 K HA 0.371 4.691 4.320 0.000 0.000 0.257 76 K C -2.223 174.332 176.600 -0.076 0.000 0.999 76 K CA -1.972 54.234 56.287 -0.134 0.000 0.924 76 K CB 0.541 32.956 32.500 -0.141 0.000 1.028 76 K HN 0.104 nan 8.250 nan 0.000 0.466 77 P HA 0.037 nan 4.420 nan 0.000 0.274 77 P C -0.185 177.102 177.300 -0.021 0.000 1.246 77 P CA -0.172 62.902 63.100 -0.044 0.000 0.795 77 P CB 0.360 32.028 31.700 -0.053 0.000 1.006 78 T N -2.386 112.168 114.554 0.000 0.000 2.862 78 T HA 0.219 4.569 4.350 0.000 0.000 0.276 78 T C 0.980 175.716 174.700 0.060 0.000 0.974 78 T CA -0.447 61.678 62.100 0.042 0.000 0.966 78 T CB 0.177 69.076 68.868 0.052 0.000 1.072 78 T HN 0.255 nan 8.240 nan 0.000 0.538 79 F N 1.200 121.130 119.950 -0.034 0.000 2.134 79 F HA 0.049 4.576 4.527 0.001 0.000 0.299 79 F C 2.638 178.439 175.800 0.003 0.000 1.097 79 F CA 1.758 59.731 58.000 -0.045 0.000 1.264 79 F CB -0.915 38.037 39.000 -0.081 0.000 1.001 79 F HN 0.737 nan 8.300 nan 0.000 0.479 80 A N 0.053 122.979 122.820 0.177 0.000 1.908 80 A HA -0.251 4.069 4.320 0.000 0.000 0.218 80 A C 2.096 179.691 177.584 0.017 0.000 1.181 80 A CA 2.071 54.177 52.037 0.114 0.000 0.627 80 A CB -0.895 18.169 19.000 0.107 0.000 0.818 80 A HN 0.576 nan 8.150 nan 0.000 0.445 81 E N -0.605 119.593 120.200 -0.004 0.000 2.150 81 E HA -0.096 4.254 4.350 0.000 0.000 0.193 81 E C 1.808 178.386 176.600 -0.036 0.000 0.985 81 E CA 1.425 57.816 56.400 -0.016 0.000 0.814 81 E CB -0.161 29.531 29.700 -0.014 0.000 0.752 81 E HN 0.683 nan 8.360 nan 0.000 0.466 82 V N -2.974 116.882 119.914 -0.096 0.000 3.660 82 V HA 0.332 4.452 4.120 0.000 0.000 0.276 82 V C 2.004 178.051 176.094 -0.078 0.000 1.317 82 V CA 0.587 62.847 62.300 -0.066 0.000 1.097 82 V CB 0.263 32.038 31.823 -0.081 0.000 0.863 82 V HN 0.123 nan 8.190 nan 0.000 0.438 83 A N 1.531 124.231 122.820 -0.200 0.000 1.882 83 A HA -0.340 3.980 4.320 0.000 0.000 0.220 83 A C 1.982 179.637 177.584 0.119 0.000 1.253 83 A CA 2.807 54.795 52.037 -0.082 0.000 0.664 83 A CB -1.103 17.934 19.000 0.061 0.000 0.838 83 A HN 0.594 nan 8.150 nan 0.000 0.460 84 D N -1.288 119.147 120.400 0.058 0.000 2.117 84 D HA -0.142 4.499 4.640 0.000 0.000 0.197 84 D C 1.951 178.262 176.300 0.019 0.000 0.987 84 D CA 1.430 55.441 54.000 0.018 0.000 0.829 84 D CB -0.340 40.459 40.800 -0.001 0.000 0.961 84 D HN 0.734 nan 8.370 nan 0.000 0.460 85 E N -0.393 119.843 120.200 0.060 0.000 2.110 85 E HA -0.180 4.170 4.350 0.000 0.000 0.193 85 E C 1.957 178.569 176.600 0.019 0.000 0.988 85 E CA 0.487 56.938 56.400 0.086 0.000 0.804 85 E CB -0.055 29.749 29.700 0.173 0.000 0.745 85 E HN 0.126 nan 8.360 nan 0.000 0.458 86 F N 0.985 120.832 119.950 -0.173 0.000 2.113 86 F HA -0.092 4.435 4.527 -0.000 0.000 0.297 86 F C 2.059 177.767 175.800 -0.153 0.000 1.103 86 F CA 1.411 59.182 58.000 -0.382 0.000 1.248 86 F CB -0.396 38.507 39.000 -0.161 0.000 0.999 86 F HN -0.015 nan 8.300 nan 0.000 0.475 87 M N -0.082 119.430 119.600 -0.146 0.000 2.117 87 M HA -0.202 4.278 4.480 0.000 0.000 0.262 87 M C 1.803 177.957 176.300 -0.243 0.000 1.065 87 M CA 1.734 56.861 55.300 -0.288 0.000 1.114 87 M CB -0.665 31.744 32.600 -0.317 0.000 1.361 87 M HN 0.017 nan 8.290 nan 0.000 0.408 88 D N -0.246 120.062 120.400 -0.153 0.000 2.123 88 D HA -0.209 4.431 4.640 0.000 0.000 0.196 88 D C 1.696 177.939 176.300 -0.094 0.000 0.992 88 D CA 1.422 55.355 54.000 -0.111 0.000 0.833 88 D CB -0.435 40.337 40.800 -0.047 0.000 0.954 88 D HN 0.409 nan 8.370 nan 0.000 0.455 89 Y N 1.423 121.589 120.300 -0.224 0.000 2.200 89 Y HA -0.134 4.416 4.550 0.000 0.000 0.290 89 Y C 2.158 177.956 175.900 -0.171 0.000 1.137 89 Y CA 1.410 59.383 58.100 -0.212 0.000 1.163 89 Y CB -0.120 38.106 38.460 -0.389 0.000 0.988 89 Y HN 0.057 nan 8.280 nan 0.000 0.518 90 I N -1.715 118.721 120.570 -0.222 0.000 3.035 90 I HA 0.129 4.299 4.170 0.000 0.000 0.271 90 I C 1.213 177.260 176.117 -0.117 0.000 1.190 90 I CA 0.004 61.180 61.300 -0.206 0.000 1.472 90 I CB -0.488 37.428 38.000 -0.139 0.000 1.116 90 I HN -0.149 nan 8.210 nan 0.000 0.443 91 R N 2.404 122.851 120.500 -0.088 0.000 2.481 91 R HA 0.024 4.364 4.340 0.000 0.000 0.291 91 R C 1.276 177.566 176.300 -0.017 0.000 0.934 91 R CA 1.567 57.667 56.100 0.000 0.000 1.116 91 R CB -0.072 30.145 30.300 -0.138 0.000 0.895 91 R HN 0.692 nan 8.270 nan 0.000 0.410 92 G N 2.003 110.832 108.800 0.048 0.000 2.304 92 G HA2 -0.365 3.595 3.960 0.000 0.000 0.252 92 G HA3 -0.365 3.595 3.960 0.000 0.000 0.252 92 G C 0.194 175.077 174.900 -0.027 0.000 1.014 92 G CA 0.218 45.319 45.100 0.002 0.000 0.619 92 G HN 0.965 nan 8.290 nan 0.000 0.525 93 A N 0.106 122.895 122.820 -0.052 0.000 2.296 93 A HA 0.647 4.967 4.320 0.000 0.000 0.264 93 A C 0.429 177.986 177.584 -0.045 0.000 1.097 93 A CA 0.597 52.596 52.037 -0.064 0.000 0.811 93 A CB 0.455 19.388 19.000 -0.112 0.000 1.072 93 A HN 0.639 nan 8.150 nan 0.000 0.495 94 E N 0.911 121.089 120.200 -0.036 0.000 2.130 94 E HA 0.428 4.778 4.350 0.000 0.000 0.284 94 E C -1.213 175.366 176.600 -0.035 0.000 1.018 94 E CA -0.261 56.121 56.400 -0.030 0.000 0.817 94 E CB 0.344 30.038 29.700 -0.011 0.000 1.078 94 E HN 0.538 nan 8.360 nan 0.000 0.396 95 L N 4.476 125.677 121.223 -0.036 0.000 2.305 95 L HA 0.317 4.657 4.340 0.000 0.000 0.281 95 L C -0.516 176.320 176.870 -0.057 0.000 1.085 95 L CA -0.835 53.993 54.840 -0.021 0.000 0.813 95 L CB 1.447 43.509 42.059 0.005 0.000 1.157 95 L HN 0.358 nan 8.230 nan 0.000 0.436 96 V N 5.681 125.540 119.914 -0.093 0.000 2.350 96 V HA 0.476 4.597 4.120 0.000 0.000 0.285 96 V C -0.014 176.022 176.094 -0.096 0.000 1.014 96 V CA -0.209 61.963 62.300 -0.213 0.000 0.831 96 V CB 1.439 32.974 31.823 -0.480 0.000 1.000 96 V HN 0.515 nan 8.190 nan 0.000 0.433 97 I N 3.359 123.911 120.570 -0.030 0.000 2.582 97 I HA 0.409 4.579 4.170 0.000 0.000 0.292 97 I C -0.681 175.504 176.117 0.113 0.000 1.066 97 I CA -0.912 60.429 61.300 0.067 0.000 1.053 97 I CB 2.296 40.360 38.000 0.107 0.000 1.241 97 I HN 0.515 nan 8.210 nan 0.000 0.421 98 H N 6.040 125.130 119.070 0.032 0.000 2.864 98 H HA 0.191 4.748 4.556 0.000 0.000 0.281 98 H C 0.148 175.510 175.328 0.058 0.000 1.093 98 H CA 0.601 56.673 56.048 0.040 0.000 1.453 98 H CB 0.172 29.952 29.762 0.030 0.000 1.462 98 H HN 0.590 nan 8.280 nan 0.000 0.480 99 N N 2.907 121.553 118.700 -0.091 0.000 2.753 99 N HA -0.202 4.538 4.740 0.000 0.000 0.252 99 N C 0.686 176.252 175.510 0.093 0.000 1.071 99 N CA 0.675 53.707 53.050 -0.030 0.000 0.690 99 N CB -1.254 37.215 38.487 -0.030 0.000 0.906 99 N HN 0.731 nan 8.380 nan 0.000 0.552 100 A N 0.674 123.540 122.820 0.077 0.000 1.997 100 A HA -0.028 4.292 4.320 0.000 0.000 0.221 100 A C 2.462 180.132 177.584 0.144 0.000 1.172 100 A CA 2.616 54.721 52.037 0.112 0.000 0.645 100 A CB -0.991 18.047 19.000 0.064 0.000 0.813 100 A HN 1.171 nan 8.150 nan 0.000 0.454 101 A N -1.235 121.652 122.820 0.113 0.000 1.948 101 A HA -0.101 4.220 4.320 0.000 0.000 0.220 101 A C 1.998 179.685 177.584 0.171 0.000 1.177 101 A CA 1.733 53.838 52.037 0.113 0.000 0.636 101 A CB -0.691 18.342 19.000 0.054 0.000 0.815 101 A HN 0.735 nan 8.150 nan 0.000 0.449 102 F N 1.367 121.339 119.950 0.037 0.000 2.031 102 F HA -0.189 4.338 4.527 0.000 0.000 0.295 102 F C 1.799 177.881 175.800 0.470 0.000 1.133 102 F CA 2.434 60.512 58.000 0.131 0.000 1.188 102 F CB -0.515 38.544 39.000 0.099 0.000 0.974 102 F HN 0.330 nan 8.300 nan 0.000 0.473 103 D N 0.383 121.028 120.400 0.407 0.000 2.144 103 D HA -0.169 4.471 4.640 0.000 0.000 0.200 103 D C 2.370 178.816 176.300 0.244 0.000 0.978 103 D CA 1.366 55.550 54.000 0.308 0.000 0.833 103 D CB -0.164 40.835 40.800 0.332 0.000 0.961 103 D HN 0.198 nan 8.370 nan 0.000 0.470 104 I N 1.199 121.894 120.570 0.209 0.000 2.226 104 I HA -0.111 4.060 4.170 0.000 0.000 0.245 104 I C 2.559 178.742 176.117 0.111 0.000 1.100 104 I CA 1.322 62.717 61.300 0.157 0.000 1.374 104 I CB -1.516 36.550 38.000 0.110 0.000 1.057 104 I HN 0.073 nan 8.210 nan 0.000 0.413 105 G N 0.172 109.050 108.800 0.130 0.000 2.440 105 G HA2 -0.271 3.689 3.960 0.000 0.000 0.218 105 G HA3 -0.271 3.689 3.960 0.000 0.000 0.218 105 G C 1.677 176.354 174.900 -0.372 0.000 1.154 105 G CA 0.390 45.479 45.100 -0.019 0.000 0.767 105 G HN 0.207 nan 8.290 nan 0.000 0.552 106 F N 0.451 120.280 119.950 -0.202 0.000 2.146 106 F HA 0.129 4.656 4.527 0.000 0.000 0.298 106 F C 2.952 178.628 175.800 -0.207 0.000 1.096 106 F CA 1.212 59.067 58.000 -0.242 0.000 1.275 106 F CB -0.185 38.681 39.000 -0.224 0.000 1.008 106 F HN 0.033 nan 8.300 nan 0.000 0.480 107 M N -0.387 119.274 119.600 0.102 0.000 2.067 107 M HA -0.238 4.242 4.480 0.000 0.000 0.260 107 M C 1.804 178.102 176.300 -0.004 0.000 1.069 107 M CA 1.738 57.065 55.300 0.046 0.000 1.117 107 M CB -0.507 32.282 32.600 0.315 0.000 1.334 107 M HN -0.044 nan 8.290 nan 0.000 0.407 108 D N -0.712 119.763 120.400 0.125 0.000 2.178 108 D HA -0.176 4.464 4.640 0.000 0.000 0.201 108 D C 1.705 178.003 176.300 -0.004 0.000 0.980 108 D CA 1.186 55.294 54.000 0.181 0.000 0.842 108 D CB -0.361 40.485 40.800 0.077 0.000 0.948 108 D HN 0.366 nan 8.370 nan 0.000 0.472 109 Y N 2.248 122.304 120.300 -0.406 0.000 2.114 109 Y HA -0.185 4.365 4.550 0.001 0.000 0.284 109 Y C 2.098 177.787 175.900 -0.353 0.000 1.143 109 Y CA 1.485 59.276 58.100 -0.516 0.000 1.135 109 Y CB -0.134 37.795 38.460 -0.885 0.000 0.980 109 Y HN -0.146 nan 8.280 nan 0.000 0.499 110 E N -0.400 119.455 120.200 -0.574 0.000 2.077 110 E HA -0.198 4.152 4.350 0.000 0.000 0.193 110 E C 2.138 178.367 176.600 -0.619 0.000 0.989 110 E CA 1.397 57.218 56.400 -0.965 0.000 0.800 110 E CB -0.655 27.899 29.700 -1.909 0.000 0.746 110 E HN 0.482 nan 8.360 nan 0.000 0.452 111 F N 1.494 121.325 119.950 -0.198 0.000 2.171 111 F HA -0.165 4.362 4.527 -0.000 0.000 0.300 111 F C 2.811 178.609 175.800 -0.002 0.000 1.090 111 F CA 1.352 59.410 58.000 0.097 0.000 1.293 111 F CB -0.923 38.188 39.000 0.185 0.000 1.013 111 F HN 0.003 nan 8.300 nan 0.000 0.486 112 S N 0.076 115.835 115.700 0.098 0.000 2.423 112 S HA -0.144 4.326 4.470 0.000 0.000 0.231 112 S C 1.945 176.519 174.600 -0.043 0.000 1.014 112 S CA 0.913 59.129 58.200 0.027 0.000 0.965 112 S CB -0.981 62.218 63.200 -0.002 0.000 0.785 112 S HN 0.433 nan 8.310 nan 0.000 0.495 113 L N 0.630 121.758 121.223 -0.158 0.000 2.376 113 L HA 0.127 4.467 4.340 0.000 0.000 0.219 113 L C 2.148 178.995 176.870 -0.040 0.000 1.133 113 L CA 0.615 55.355 54.840 -0.165 0.000 0.816 113 L CB -0.520 41.345 42.059 -0.322 0.000 0.933 113 L HN 0.338 nan 8.230 nan 0.000 0.449 114 L N -0.437 120.811 121.223 0.041 0.000 2.465 114 L HA -0.078 4.262 4.340 0.000 0.000 0.224 114 L C 0.753 177.661 176.870 0.065 0.000 1.145 114 L CA 0.328 55.225 54.840 0.095 0.000 0.834 114 L CB -0.398 41.780 42.059 0.198 0.000 0.944 114 L HN 0.239 nan 8.230 nan 0.000 0.451 115 K N 0.640 121.068 120.400 0.047 0.000 3.096 115 K HA -0.214 4.106 4.320 0.000 0.000 0.266 115 K C 0.474 177.096 176.600 0.037 0.000 1.043 115 K CA 0.445 56.752 56.287 0.034 0.000 0.758 115 K CB -1.060 31.453 32.500 0.022 0.000 1.260 115 K HN 0.371 nan 8.250 nan 0.000 0.481 116 R N 0.495 121.023 120.500 0.048 0.000 2.613 116 R HA 0.030 4.370 4.340 0.000 0.000 0.361 116 R C -0.472 175.838 176.300 0.016 0.000 1.072 116 R CA -0.332 55.786 56.100 0.031 0.000 1.089 116 R CB 0.451 30.775 30.300 0.039 0.000 1.343 116 R HN 0.221 nan 8.270 nan 0.000 0.571 117 D N 1.004 121.417 120.400 0.022 0.000 2.792 117 D HA -0.222 4.418 4.640 0.000 0.000 0.231 117 D C -0.222 176.081 176.300 0.004 0.000 1.160 117 D CA 1.114 55.123 54.000 0.015 0.000 0.697 117 D CB -1.143 39.660 40.800 0.005 0.000 1.070 117 D HN 0.402 nan 8.370 nan 0.000 0.426 118 I N 1.509 122.082 120.570 0.005 0.000 2.683 118 I HA 0.021 4.191 4.170 0.000 0.000 0.286 118 I C -0.942 175.174 176.117 -0.001 0.000 1.175 118 I CA -0.995 60.276 61.300 -0.048 0.000 1.429 118 I CB 0.150 38.088 38.000 -0.104 0.000 1.371 118 I HN -0.122 nan 8.210 nan 0.000 0.569 119 P HA 0.105 nan 4.420 nan 0.000 0.274 119 P C -0.848 176.536 177.300 0.139 0.000 1.246 119 P CA -0.606 62.543 63.100 0.082 0.000 0.795 119 P CB 0.557 32.318 31.700 0.102 0.000 1.006 120 K N 1.034 121.476 120.400 0.071 0.000 2.489 120 K HA 0.027 4.347 4.320 0.000 0.000 0.278 120 K C 1.574 178.079 176.600 -0.159 0.000 1.000 120 K CA 0.394 56.690 56.287 0.014 0.000 1.012 120 K CB -0.262 32.232 32.500 -0.010 0.000 0.903 120 K HN 0.445 nan 8.250 nan 0.000 0.485 121 T N 1.908 116.315 114.554 -0.244 0.000 2.721 121 T HA -0.203 4.148 4.350 0.000 0.000 0.268 121 T C 1.556 175.734 174.700 -0.871 0.000 1.038 121 T CA 1.772 63.385 62.100 -0.812 0.000 1.145 121 T CB -0.165 68.541 68.868 -0.269 0.000 0.858 121 T HN 0.525 nan 8.240 nan 0.000 0.459 122 N N 0.763 119.230 118.700 -0.388 0.000 2.519 122 N HA -0.087 4.653 4.740 0.000 0.000 0.186 122 N C 1.843 177.209 175.510 -0.240 0.000 1.062 122 N CA 1.466 54.361 53.050 -0.258 0.000 0.910 122 N CB -0.243 38.170 38.487 -0.123 0.000 0.958 122 N HN 0.637 nan 8.380 nan 0.000 0.445 123 T N -3.297 111.096 114.554 -0.268 0.000 3.067 123 T HA 0.014 4.364 4.350 0.000 0.000 0.257 123 T C 1.058 175.742 174.700 -0.027 0.000 1.105 123 T CA 0.328 62.369 62.100 -0.100 0.000 1.104 123 T CB -0.450 68.422 68.868 0.007 0.000 0.925 123 T HN 0.250 nan 8.240 nan 0.000 0.498 124 F N -0.440 119.468 119.950 -0.070 0.000 2.781 124 F HA 0.749 5.276 4.527 0.001 0.000 0.322 124 F C -0.151 175.600 175.800 -0.083 0.000 1.108 124 F CA -2.012 55.937 58.000 -0.084 0.000 1.179 124 F CB -0.329 38.601 39.000 -0.117 0.000 1.072 124 F HN 0.085 nan 8.300 nan 0.000 0.545 125 C N 1.421 120.572 119.300 -0.248 0.000 2.880 125 C HA 0.444 4.904 4.460 0.000 0.000 0.320 125 C C -0.544 174.363 174.990 -0.139 0.000 1.176 125 C CA -1.377 57.543 59.018 -0.163 0.000 1.390 125 C CB 1.766 29.367 27.740 -0.231 0.000 1.846 125 C HN 0.419 nan 8.230 nan 0.000 0.478 126 K N 1.954 122.308 120.400 -0.077 0.000 2.276 126 K HA 0.598 4.918 4.320 0.000 0.000 0.283 126 K C -0.988 175.577 176.600 -0.058 0.000 1.044 126 K CA -0.136 56.117 56.287 -0.058 0.000 0.944 126 K CB 0.680 33.162 32.500 -0.030 0.000 1.012 126 K HN 0.545 nan 8.250 nan 0.000 0.472 127 V N 4.209 124.091 119.914 -0.053 0.000 2.328 127 V HA 0.201 4.321 4.120 0.000 0.000 0.278 127 V C -0.374 175.708 176.094 -0.020 0.000 1.021 127 V CA -0.644 61.633 62.300 -0.038 0.000 0.838 127 V CB 1.422 33.223 31.823 -0.036 0.000 0.999 127 V HN 0.823 nan 8.190 nan 0.000 0.447 128 T N 3.508 118.046 114.554 -0.027 0.000 2.770 128 T HA 0.258 4.609 4.350 0.000 0.000 0.283 128 T C -0.469 174.214 174.700 -0.028 0.000 0.988 128 T CA -0.293 61.795 62.100 -0.021 0.000 0.957 128 T CB 1.133 69.980 68.868 -0.035 0.000 0.930 128 T HN 0.701 nan 8.240 nan 0.000 0.443 129 D N 2.187 122.590 120.400 0.005 0.000 2.411 129 D HA 0.167 4.807 4.640 0.000 0.000 0.225 129 D C 1.425 177.745 176.300 0.034 0.000 1.156 129 D CA -0.434 53.571 54.000 0.008 0.000 0.874 129 D CB 0.844 41.647 40.800 0.005 0.000 1.034 129 D HN 0.467 nan 8.370 nan 0.000 0.502 130 S N 3.276 119.010 115.700 0.057 0.000 2.442 130 S HA -0.207 4.263 4.470 0.000 0.000 0.236 130 S C 1.799 176.499 174.600 0.166 0.000 1.007 130 S CA 0.214 58.542 58.200 0.213 0.000 0.965 130 S CB -0.119 63.275 63.200 0.323 0.000 0.773 130 S HN 0.480 nan 8.310 nan 0.000 0.504 131 L N 1.890 123.010 121.223 -0.171 0.000 2.109 131 L HA 0.303 4.643 4.340 0.000 0.000 0.207 131 L C 2.542 179.373 176.870 -0.064 0.000 1.086 131 L CA 1.441 56.069 54.840 -0.354 0.000 0.760 131 L CB -1.267 40.481 42.059 -0.518 0.000 0.910 131 L HN 0.313 nan 8.230 nan 0.000 0.437 132 A N -1.175 121.631 122.820 -0.022 0.000 1.897 132 A HA -0.084 4.236 4.320 0.000 0.000 0.215 132 A C 2.223 179.837 177.584 0.050 0.000 1.181 132 A CA 1.683 53.729 52.037 0.014 0.000 0.620 132 A CB -0.951 18.058 19.000 0.014 0.000 0.821 132 A HN 0.270 nan 8.150 nan 0.000 0.443 133 V N -0.074 119.896 119.914 0.095 0.000 2.343 133 V HA -0.238 3.882 4.120 0.000 0.000 0.247 133 V C 3.020 179.178 176.094 0.106 0.000 1.051 133 V CA 1.895 64.264 62.300 0.116 0.000 1.036 133 V CB -1.149 30.811 31.823 0.228 0.000 0.654 133 V HN 0.600 nan 8.190 nan 0.000 0.451 134 A N -0.125 122.804 122.820 0.182 0.000 1.930 134 A HA -0.185 4.135 4.320 0.000 0.000 0.217 134 A C 2.375 180.080 177.584 0.201 0.000 1.175 134 A CA 1.554 53.751 52.037 0.267 0.000 0.627 134 A CB -0.433 18.794 19.000 0.379 0.000 0.815 134 A HN 0.503 nan 8.150 nan 0.000 0.443 135 R N -0.561 120.011 120.500 0.120 0.000 2.092 135 R HA -0.078 4.262 4.340 0.000 0.000 0.231 135 R C 2.284 178.608 176.300 0.039 0.000 1.119 135 R CA 1.504 57.656 56.100 0.086 0.000 0.970 135 R CB -0.202 30.128 30.300 0.049 0.000 0.864 135 R HN 0.584 nan 8.270 nan 0.000 0.440 136 K N 0.575 120.978 120.400 0.006 0.000 2.155 136 K HA -0.067 4.253 4.320 0.000 0.000 0.203 136 K C 2.006 178.545 176.600 -0.103 0.000 1.052 136 K CA 1.020 57.288 56.287 -0.031 0.000 0.948 136 K CB 0.093 32.578 32.500 -0.026 0.000 0.728 136 K HN 0.068 nan 8.250 nan 0.000 0.448 137 M N -0.342 119.144 119.600 -0.191 0.000 2.288 137 M HA 0.028 4.508 4.480 0.000 0.000 0.266 137 M C -0.382 175.479 176.300 -0.731 0.000 1.072 137 M CA 1.199 56.192 55.300 -0.512 0.000 1.132 137 M CB 0.577 32.759 32.600 -0.696 0.000 1.386 137 M HN -0.020 nan 8.290 nan 0.000 0.432 138 F N 1.043 121.009 119.950 0.027 0.000 2.584 138 F HA 0.402 4.929 4.527 0.000 0.000 0.328 138 F C -2.278 173.528 175.800 0.010 0.000 1.407 138 F CA -3.058 54.949 58.000 0.010 0.000 1.145 138 F CB -0.155 38.849 39.000 0.005 0.000 1.440 138 F HN -0.051 nan 8.300 nan 0.000 0.580 139 P HA 0.146 nan 4.420 nan 0.000 0.268 139 P C 0.934 178.279 177.300 0.075 0.000 1.204 139 P CA 0.955 64.099 63.100 0.073 0.000 0.768 139 P CB 1.384 33.104 31.700 0.034 0.000 0.842 140 G N 1.443 110.278 108.800 0.058 0.000 2.184 140 G HA2 -0.201 3.759 3.960 0.000 0.000 0.264 140 G HA3 -0.201 3.759 3.960 0.000 0.000 0.264 140 G C 0.230 175.157 174.900 0.044 0.000 0.975 140 G CA 0.155 45.281 45.100 0.043 0.000 0.642 140 G HN 0.568 nan 8.290 nan 0.000 0.536 141 K N -0.052 120.388 120.400 0.066 0.000 2.210 141 K HA 0.543 4.863 4.320 0.000 0.000 0.236 141 K C 0.616 177.238 176.600 0.036 0.000 1.016 141 K CA -0.875 55.438 56.287 0.043 0.000 0.913 141 K CB 0.778 33.308 32.500 0.051 0.000 1.141 141 K HN 0.249 nan 8.250 nan 0.000 0.462 142 R N 1.648 122.151 120.500 0.005 0.000 2.265 142 R HA 0.220 4.561 4.340 0.000 0.000 0.314 142 R C 0.177 176.495 176.300 0.030 0.000 1.053 142 R CA -0.210 55.898 56.100 0.013 0.000 0.931 142 R CB 0.352 30.648 30.300 -0.005 0.000 1.024 142 R HN 0.468 nan 8.270 nan 0.000 0.457 143 N N 1.146 119.891 118.700 0.075 0.000 2.351 143 N HA 0.005 4.745 4.740 0.000 0.000 0.254 143 N C -0.130 175.523 175.510 0.239 0.000 1.241 143 N CA -0.004 53.133 53.050 0.145 0.000 0.883 143 N CB 0.934 39.529 38.487 0.179 0.000 1.202 143 N HN 0.570 nan 8.380 nan 0.000 0.512 144 S N -0.208 115.590 115.700 0.163 0.000 2.617 144 S HA 0.126 4.596 4.470 0.000 0.000 0.259 144 S C 1.490 176.178 174.600 0.147 0.000 1.301 144 S CA -0.477 57.842 58.200 0.198 0.000 0.984 144 S CB 1.054 64.308 63.200 0.090 0.000 0.954 144 S HN 0.073 nan 8.310 nan 0.000 0.572 145 L N 0.699 121.934 121.223 0.019 0.000 2.046 145 L HA -0.037 4.303 4.340 0.000 0.000 0.208 145 L C 1.841 178.662 176.870 -0.083 0.000 1.077 145 L CA 1.984 56.714 54.840 -0.183 0.000 0.747 145 L CB -1.178 40.740 42.059 -0.235 0.000 0.896 145 L HN 0.736 nan 8.230 nan 0.000 0.432 146 D N -0.417 119.959 120.400 -0.039 0.000 2.117 146 D HA -0.122 4.518 4.640 0.000 0.000 0.198 146 D C 2.202 178.492 176.300 -0.018 0.000 0.982 146 D CA 1.438 55.424 54.000 -0.024 0.000 0.828 146 D CB -0.161 40.641 40.800 0.003 0.000 0.967 146 D HN 0.456 nan 8.370 nan 0.000 0.464 147 A N 0.744 123.559 122.820 -0.009 0.000 1.902 147 A HA -0.119 4.201 4.320 0.000 0.000 0.217 147 A C 2.396 179.946 177.584 -0.056 0.000 1.181 147 A CA 0.900 52.918 52.037 -0.031 0.000 0.623 147 A CB -0.800 18.189 19.000 -0.018 0.000 0.818 147 A HN 0.201 nan 8.150 nan 0.000 0.443 148 L N -0.946 120.268 121.223 -0.015 0.000 2.083 148 L HA -0.244 4.096 4.340 0.000 0.000 0.209 148 L C 2.706 179.622 176.870 0.077 0.000 1.083 148 L CA 1.169 56.025 54.840 0.026 0.000 0.752 148 L CB -0.638 41.492 42.059 0.118 0.000 0.899 148 L HN 0.495 nan 8.230 nan 0.000 0.433 149 C N -0.437 118.884 119.300 0.034 0.000 2.429 149 C HA -0.130 4.331 4.460 0.000 0.000 0.277 149 C C 3.128 178.130 174.990 0.020 0.000 1.262 149 C CA 0.746 59.789 59.018 0.042 0.000 1.733 149 C CB -0.924 26.815 27.740 -0.003 0.000 2.010 149 C HN 0.619 nan 8.230 nan 0.000 0.483 150 A N 0.366 123.171 122.820 -0.025 0.000 1.898 150 A HA -0.208 4.112 4.320 0.000 0.000 0.216 150 A C 2.197 179.725 177.584 -0.094 0.000 1.181 150 A CA 1.824 53.832 52.037 -0.049 0.000 0.620 150 A CB -0.606 18.360 19.000 -0.057 0.000 0.819 150 A HN 0.645 nan 8.150 nan 0.000 0.442 151 R N -1.743 118.655 120.500 -0.171 0.000 2.083 151 R HA -0.166 4.174 4.340 0.000 0.000 0.237 151 R C 1.080 177.166 176.300 -0.357 0.000 1.137 151 R CA 1.892 57.782 56.100 -0.351 0.000 0.951 151 R CB -0.381 29.554 30.300 -0.609 0.000 0.851 151 R HN 0.539 nan 8.270 nan 0.000 0.434 152 Y N 1.558 121.805 120.300 -0.089 0.000 2.470 152 Y HA 0.148 4.698 4.550 0.001 0.000 0.284 152 Y C -0.118 175.760 175.900 -0.036 0.000 1.188 152 Y CA -0.013 58.058 58.100 -0.048 0.000 1.269 152 Y CB 0.245 38.689 38.460 -0.027 0.000 1.094 152 Y HN 0.099 nan 8.280 nan 0.000 0.518 153 E N 0.257 120.489 120.200 0.053 0.000 2.238 153 E HA -0.260 4.090 4.350 0.000 0.000 0.219 153 E C -0.531 176.094 176.600 0.042 0.000 1.275 153 E CA 0.667 57.084 56.400 0.030 0.000 0.714 153 E CB -1.709 28.002 29.700 0.018 0.000 1.154 153 E HN 0.529 nan 8.360 nan 0.000 0.363 154 I N 1.024 121.623 120.570 0.048 0.000 2.315 154 I HA 0.136 4.306 4.170 0.000 0.000 0.291 154 I C 0.656 176.779 176.117 0.010 0.000 1.006 154 I CA -0.661 60.656 61.300 0.029 0.000 1.265 154 I CB 0.976 38.994 38.000 0.029 0.000 1.387 154 I HN -0.131 nan 8.210 nan 0.000 0.475 155 D N 6.947 127.349 120.400 0.004 0.000 2.249 155 D HA 0.169 4.809 4.640 0.000 0.000 0.246 155 D C -0.358 175.938 176.300 -0.006 0.000 1.114 155 D CA -0.295 53.705 54.000 -0.002 0.000 0.854 155 D CB 0.701 41.501 40.800 -0.001 0.000 1.132 155 D HN 0.552 nan 8.370 nan 0.000 0.461 156 N N 2.170 120.865 118.700 -0.008 0.000 2.703 156 N HA 0.105 4.845 4.740 0.000 0.000 0.283 156 N C -0.867 174.640 175.510 -0.005 0.000 1.851 156 N CA -0.538 52.505 53.050 -0.011 0.000 0.826 156 N CB 0.406 38.880 38.487 -0.022 0.000 1.239 156 N HN 0.043 nan 8.380 nan 0.000 0.495 162 H N 0.656 119.697 119.070 -0.048 0.000 2.505 162 H HA 0.688 5.245 4.556 0.000 0.000 0.355 162 H C 0.099 175.438 175.328 0.018 0.000 1.179 162 H CA -0.351 55.687 56.048 -0.017 0.000 1.343 162 H CB 2.070 31.824 29.762 -0.013 0.000 1.501 162 H HN 0.692 nan 8.280 nan 0.000 0.569 163 G N -0.807 108.067 108.800 0.123 0.000 2.733 163 G HA2 0.411 4.372 3.960 0.000 0.000 0.297 163 G HA3 0.411 4.372 3.960 0.000 0.000 0.297 163 G C 0.250 175.168 174.900 0.030 0.000 1.422 163 G CA -0.057 45.095 45.100 0.087 0.000 0.942 163 G HN 0.688 nan 8.290 nan 0.000 0.510 164 A N 1.001 123.837 122.820 0.026 0.000 1.858 164 A HA 0.020 4.340 4.320 0.000 0.000 0.216 164 A C 2.335 179.881 177.584 -0.064 0.000 1.190 164 A CA 2.116 54.151 52.037 -0.003 0.000 0.617 164 A CB -0.615 18.383 19.000 -0.004 0.000 0.827 164 A HN 1.112 nan 8.150 nan 0.000 0.443 165 L N -0.762 120.353 121.223 -0.180 0.000 2.046 165 L HA -0.115 4.226 4.340 0.000 0.000 0.208 165 L C 2.270 179.037 176.870 -0.172 0.000 1.077 165 L CA 2.105 56.771 54.840 -0.291 0.000 0.747 165 L CB -0.739 40.870 42.059 -0.750 0.000 0.896 165 L HN 0.376 nan 8.230 nan 0.000 0.432 166 L N -0.327 120.814 121.223 -0.136 0.000 2.012 166 L HA -0.219 4.121 4.340 0.000 0.000 0.210 166 L C 2.025 178.844 176.870 -0.085 0.000 1.073 166 L CA 2.032 56.818 54.840 -0.090 0.000 0.748 166 L CB -1.113 40.912 42.059 -0.057 0.000 0.891 166 L HN 0.304 nan 8.230 nan 0.000 0.431 167 D N -0.297 120.052 120.400 -0.085 0.000 2.178 167 D HA -0.107 4.533 4.640 0.000 0.000 0.201 167 D C 2.166 178.426 176.300 -0.066 0.000 0.980 167 D CA 1.327 55.267 54.000 -0.100 0.000 0.842 167 D CB -0.120 40.623 40.800 -0.095 0.000 0.948 167 D HN 0.528 nan 8.370 nan 0.000 0.472 168 A N 0.623 123.417 122.820 -0.043 0.000 1.897 168 A HA -0.185 4.136 4.320 0.000 0.000 0.215 168 A C 2.094 179.666 177.584 -0.019 0.000 1.181 168 A CA 1.106 53.135 52.037 -0.014 0.000 0.620 168 A CB -0.467 18.539 19.000 0.009 0.000 0.821 168 A HN 0.181 nan 8.150 nan 0.000 0.443 169 Q N -0.455 119.323 119.800 -0.037 0.000 2.084 169 Q HA -0.115 4.225 4.340 0.000 0.000 0.202 169 Q C 2.065 178.046 176.000 -0.031 0.000 0.978 169 Q CA 1.516 57.302 55.803 -0.029 0.000 0.844 169 Q CB -0.334 28.379 28.738 -0.042 0.000 0.898 169 Q HN 0.725 nan 8.270 nan 0.000 0.426 170 I N 0.470 121.010 120.570 -0.051 0.000 2.202 170 I HA -0.260 3.910 4.170 0.000 0.000 0.242 170 I C 2.291 178.374 176.117 -0.056 0.000 1.091 170 I CA 0.610 61.874 61.300 -0.059 0.000 1.368 170 I CB -0.214 37.734 38.000 -0.087 0.000 1.058 170 I HN 0.209 nan 8.210 nan 0.000 0.410 171 L N 1.280 122.466 121.223 -0.062 0.000 2.131 171 L HA -0.144 4.196 4.340 0.000 0.000 0.210 171 L C 2.499 179.380 176.870 0.018 0.000 1.092 171 L CA 2.014 56.822 54.840 -0.053 0.000 0.759 171 L CB -0.811 41.216 42.059 -0.054 0.000 0.903 171 L HN 0.182 nan 8.230 nan 0.000 0.435 172 A N -0.745 122.087 122.820 0.020 0.000 1.902 172 A HA -0.223 4.097 4.320 0.000 0.000 0.217 172 A C 2.187 179.801 177.584 0.049 0.000 1.181 172 A CA 1.820 53.892 52.037 0.059 0.000 0.623 172 A CB -0.587 18.437 19.000 0.040 0.000 0.818 172 A HN 0.598 nan 8.150 nan 0.000 0.443 173 E N -0.538 119.663 120.200 0.000 0.000 2.072 173 E HA -0.105 4.245 4.350 0.000 0.000 0.191 173 E C 2.003 178.551 176.600 -0.087 0.000 0.985 173 E CA 1.200 57.578 56.400 -0.038 0.000 0.801 173 E CB -0.241 29.434 29.700 -0.042 0.000 0.750 173 E HN 0.363 nan 8.360 nan 0.000 0.452 174 V N 0.620 120.495 119.914 -0.066 0.000 2.295 174 V HA -0.274 3.847 4.120 0.000 0.000 0.246 174 V C 2.032 178.080 176.094 -0.076 0.000 1.049 174 V CA 1.846 64.083 62.300 -0.105 0.000 1.024 174 V CB -0.509 31.304 31.823 -0.017 0.000 0.648 174 V HN 0.320 nan 8.190 nan 0.000 0.447 175 Y N 0.188 120.440 120.300 -0.080 0.000 2.181 175 Y HA -0.188 4.362 4.550 0.000 0.000 0.288 175 Y C 2.221 178.084 175.900 -0.063 0.000 1.146 175 Y CA 1.462 59.542 58.100 -0.032 0.000 1.164 175 Y CB -0.244 38.219 38.460 0.006 0.000 0.982 175 Y HN 0.129 nan 8.280 nan 0.000 0.515 176 L N -0.849 120.338 121.223 -0.059 0.000 2.046 176 L HA -0.249 4.091 4.340 0.000 0.000 0.208 176 L C 2.728 179.466 176.870 -0.221 0.000 1.077 176 L CA 1.229 55.989 54.840 -0.132 0.000 0.747 176 L CB -0.981 41.044 42.059 -0.057 0.000 0.896 176 L HN 0.303 nan 8.230 nan 0.000 0.432 177 A N -0.306 122.330 122.820 -0.307 0.000 1.902 177 A HA -0.240 4.080 4.320 0.000 0.000 0.217 177 A C 2.280 179.641 177.584 -0.371 0.000 1.181 177 A CA 1.751 53.511 52.037 -0.460 0.000 0.623 177 A CB -0.484 17.923 19.000 -0.989 0.000 0.818 177 A HN 0.347 nan 8.150 nan 0.000 0.443 178 M N -0.175 119.228 119.600 -0.328 0.000 2.213 178 M HA -0.114 4.366 4.480 0.000 0.000 0.263 178 M C 1.873 178.078 176.300 -0.158 0.000 1.062 178 M CA 1.848 57.110 55.300 -0.064 0.000 1.105 178 M CB -0.341 32.260 32.600 0.002 0.000 1.385 178 M HN 0.662 nan 8.290 nan 0.000 0.417 179 T N -3.027 111.342 114.554 -0.308 0.000 3.069 179 T HA 0.303 4.653 4.350 0.000 0.000 0.252 179 T C 0.849 175.451 174.700 -0.163 0.000 1.053 179 T CA -0.107 61.824 62.100 -0.281 0.000 0.964 179 T CB -0.330 68.264 68.868 -0.457 0.000 1.005 179 T HN 0.286 nan 8.240 nan 0.000 0.532 180 G N 0.000 108.723 108.800 -0.128 0.000 5.446 180 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 180 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 180 G CA 0.000 45.054 45.100 -0.076 0.000 0.502 180 G HN 0.000 nan 8.290 nan 0.000 0.925