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 1tko_1_A DATA FIRST_RESID 2 DATA SEQUENCE STQKNARATA GEVEGSDALR MDADRAEQCV DALNADLANV YVLYHQLKKH DATA SEQUENCE HWNVEGAEFR DLHLFLGEAA ETAEEVADEL AERVQALGGV PHASPETLQA DATA SEQUENCE EASVDVEDED VYDIRTSLAN DMAIYGDIIE ATREHTELAE NLGDHATAHM DATA SEQUENCE LREGLIELED DAHHIEHYLE DDTLVTQGAL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.600 174.600 -0.001 0.000 1.055 2 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 2 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 3 T N 2.357 116.910 114.554 -0.001 0.000 3.434 3 T HA 0.375 4.726 4.350 0.001 0.000 0.249 3 T C 0.265 174.964 174.700 -0.000 0.000 1.050 3 T CA 0.260 62.360 62.100 -0.001 0.000 0.952 3 T CB -0.129 68.739 68.868 -0.001 0.000 1.046 3 T HN 0.500 nan 8.240 nan 0.000 0.590 4 Q N -0.117 119.683 119.800 -0.000 0.000 1.986 4 Q HA 0.204 4.544 4.340 0.001 0.000 0.225 4 Q C -0.124 175.876 176.000 0.000 0.000 0.836 4 Q CA -0.191 55.612 55.803 -0.000 0.000 1.008 4 Q CB 1.020 29.758 28.738 -0.000 0.000 1.253 4 Q HN 0.304 nan 8.270 nan 0.000 0.415 5 K N -0.047 120.353 120.400 0.000 0.000 2.240 5 K HA 0.404 4.724 4.320 0.001 0.000 0.237 5 K C 0.519 177.119 176.600 0.001 0.000 1.027 5 K CA -0.682 55.605 56.287 0.000 0.000 0.937 5 K CB 0.924 33.424 32.500 0.000 0.000 1.171 5 K HN -0.026 nan 8.250 nan 0.000 0.479 6 N N 0.039 118.740 118.700 0.001 0.000 2.591 6 N HA 0.022 4.763 4.740 0.001 0.000 0.200 6 N C 0.005 175.516 175.510 0.001 0.000 1.040 6 N CA 0.174 53.225 53.050 0.001 0.000 0.911 6 N CB 0.124 38.612 38.487 0.001 0.000 1.259 6 N HN 0.539 nan 8.380 nan 0.000 0.438 7 A N 1.507 124.328 122.820 0.002 0.000 2.440 7 A HA 0.191 4.512 4.320 0.001 0.000 0.251 7 A C 1.173 178.758 177.584 0.001 0.000 1.089 7 A CA -0.178 51.860 52.037 0.002 0.000 0.779 7 A CB 0.491 19.493 19.000 0.003 0.000 1.022 7 A HN 0.206 nan 8.150 nan 0.000 0.492 8 R N 0.875 121.375 120.500 0.000 0.000 2.148 8 R HA 0.092 4.432 4.340 0.001 0.000 0.227 8 R C 0.579 176.878 176.300 -0.002 0.000 1.103 8 R CA 1.350 57.449 56.100 -0.001 0.000 0.983 8 R CB -0.034 30.265 30.300 -0.001 0.000 0.874 8 R HN 0.828 nan 8.270 nan 0.000 0.451 9 A N -0.506 122.313 122.820 -0.001 0.000 2.606 9 A HA 0.512 4.833 4.320 0.001 0.000 0.293 9 A C -1.043 176.541 177.584 0.000 0.000 1.082 9 A CA -0.572 51.464 52.037 -0.002 0.000 0.685 9 A CB 2.016 21.013 19.000 -0.005 0.000 1.284 9 A HN -0.030 nan 8.150 nan 0.000 0.408 10 T N 1.667 116.221 114.554 -0.000 0.000 2.797 10 T HA 0.610 4.960 4.350 0.001 0.000 0.279 10 T C 0.383 175.086 174.700 0.005 0.000 0.991 10 T CA 0.419 62.521 62.100 0.004 0.000 0.979 10 T CB 1.292 70.162 68.868 0.004 0.000 0.943 10 T HN 1.536 nan 8.240 nan 0.000 0.444 11 A N 2.111 124.939 122.820 0.013 0.000 2.580 11 A HA 0.469 4.790 4.320 0.001 0.000 0.244 11 A C 1.586 179.181 177.584 0.019 0.000 1.045 11 A CA 0.777 52.826 52.037 0.021 0.000 0.761 11 A CB -0.854 18.173 19.000 0.045 0.000 0.962 11 A HN 1.571 nan 8.150 nan 0.000 0.512 12 G N 1.884 110.689 108.800 0.008 0.000 2.284 12 G HA2 -0.180 3.780 3.960 0.001 0.000 0.216 12 G HA3 -0.180 3.780 3.960 0.001 0.000 0.216 12 G C 0.095 174.991 174.900 -0.006 0.000 1.009 12 G CA 0.268 45.373 45.100 0.008 0.000 0.625 12 G HN 0.841 nan 8.290 nan 0.000 0.501 13 E N -0.016 120.180 120.200 -0.008 0.000 2.331 13 E HA 0.528 4.878 4.350 0.001 0.000 0.272 13 E C -0.423 176.165 176.600 -0.019 0.000 1.036 13 E CA -0.223 56.170 56.400 -0.011 0.000 0.864 13 E CB 2.183 31.878 29.700 -0.008 0.000 1.035 13 E HN 0.163 nan 8.360 nan 0.000 0.408 14 V N 3.496 123.399 119.914 -0.019 0.000 2.454 14 V HA 0.019 4.140 4.120 0.001 0.000 0.267 14 V C 0.494 176.576 176.094 -0.020 0.000 0.993 14 V CA -0.508 61.778 62.300 -0.024 0.000 0.836 14 V CB 0.719 32.524 31.823 -0.030 0.000 1.055 14 V HN 0.766 nan 8.190 nan 0.000 0.452 15 E N 2.833 123.023 120.200 -0.018 0.000 2.516 15 E HA 0.289 4.639 4.350 0.001 0.000 0.199 15 E C 1.178 177.768 176.600 -0.016 0.000 1.069 15 E CA 0.594 56.985 56.400 -0.015 0.000 0.876 15 E CB 0.260 29.952 29.700 -0.012 0.000 0.843 15 E HN 0.881 nan 8.360 nan 0.000 0.530 16 G N 0.771 109.559 108.800 -0.019 0.000 2.598 16 G HA2 -0.281 3.680 3.960 0.001 0.000 0.244 16 G HA3 -0.281 3.680 3.960 0.001 0.000 0.244 16 G C -0.381 174.509 174.900 -0.017 0.000 1.302 16 G CA -0.100 44.988 45.100 -0.020 0.000 0.903 16 G HN 0.503 nan 8.290 nan 0.000 0.575 17 S N -0.974 114.717 115.700 -0.015 0.000 2.649 17 S HA 0.535 5.005 4.470 0.001 0.000 0.274 17 S C 0.352 174.946 174.600 -0.010 0.000 1.176 17 S CA 0.511 58.703 58.200 -0.012 0.000 0.988 17 S CB 1.483 64.675 63.200 -0.013 0.000 1.071 17 S HN 0.553 nan 8.310 nan 0.000 0.478 18 D N 3.381 123.775 120.400 -0.008 0.000 2.162 18 D HA 0.026 4.666 4.640 0.001 0.000 0.203 18 D C 2.085 178.382 176.300 -0.006 0.000 0.967 18 D CA 1.273 55.269 54.000 -0.007 0.000 0.840 18 D CB -0.060 40.736 40.800 -0.006 0.000 0.972 18 D HN 0.636 nan 8.370 nan 0.000 0.482 19 A N 1.050 123.867 122.820 -0.006 0.000 1.902 19 A HA -0.093 4.228 4.320 0.001 0.000 0.217 19 A C 2.202 179.783 177.584 -0.004 0.000 1.181 19 A CA 0.866 52.900 52.037 -0.004 0.000 0.623 19 A CB -0.646 18.352 19.000 -0.004 0.000 0.818 19 A HN 0.198 nan 8.150 nan 0.000 0.443 20 L N -1.338 119.882 121.223 -0.005 0.000 2.591 20 L HA 0.076 4.416 4.340 0.001 0.000 0.228 20 L C 0.210 177.077 176.870 -0.006 0.000 1.133 20 L CA -0.300 54.537 54.840 -0.005 0.000 0.880 20 L CB -0.114 41.941 42.059 -0.007 0.000 1.033 20 L HN 0.279 nan 8.230 nan 0.000 0.450 21 R N 0.305 120.801 120.500 -0.006 0.000 3.333 21 R HA -0.196 4.145 4.340 0.001 0.000 0.256 21 R C -0.369 175.925 176.300 -0.011 0.000 1.010 21 R CA 0.674 56.770 56.100 -0.007 0.000 0.680 21 R CB -1.951 28.346 30.300 -0.003 0.000 1.102 21 R HN 0.270 nan 8.270 nan 0.000 0.440 22 M N 1.892 121.484 119.600 -0.013 0.000 2.085 22 M HA 0.205 4.685 4.480 0.001 0.000 0.309 22 M C -0.496 175.793 176.300 -0.018 0.000 0.947 22 M CA -0.810 54.479 55.300 -0.019 0.000 0.918 22 M CB 1.144 33.731 32.600 -0.022 0.000 1.504 22 M HN 0.172 nan 8.290 nan 0.000 0.420 23 D N 3.538 123.927 120.400 -0.019 0.000 2.382 23 D HA 0.171 4.812 4.640 0.001 0.000 0.245 23 D C 0.658 176.946 176.300 -0.020 0.000 1.120 23 D CA 0.005 53.995 54.000 -0.017 0.000 0.890 23 D CB 1.108 41.899 40.800 -0.015 0.000 1.201 23 D HN 0.734 nan 8.370 nan 0.000 0.433 24 A N 2.315 125.124 122.820 -0.018 0.000 2.139 24 A HA -0.269 4.051 4.320 0.001 0.000 0.221 24 A C 1.790 179.361 177.584 -0.021 0.000 1.159 24 A CA 1.676 53.702 52.037 -0.019 0.000 0.662 24 A CB -0.511 18.479 19.000 -0.016 0.000 0.796 24 A HN 0.798 nan 8.150 nan 0.000 0.463 25 D N -0.633 119.755 120.400 -0.019 0.000 2.084 25 D HA -0.138 4.502 4.640 0.001 0.000 0.199 25 D C 2.204 178.489 176.300 -0.025 0.000 0.981 25 D CA 1.071 55.059 54.000 -0.019 0.000 0.841 25 D CB -0.093 40.697 40.800 -0.016 0.000 0.997 25 D HN 0.433 nan 8.370 nan 0.000 0.454 26 R N 0.501 120.984 120.500 -0.027 0.000 2.073 26 R HA -0.103 4.237 4.340 0.001 0.000 0.234 26 R C 2.527 178.803 176.300 -0.040 0.000 1.134 26 R CA 1.145 57.225 56.100 -0.034 0.000 0.952 26 R CB -0.416 29.862 30.300 -0.037 0.000 0.850 26 R HN 0.163 nan 8.270 nan 0.000 0.433 27 A N 1.462 124.260 122.820 -0.037 0.000 1.859 27 A HA -0.319 4.001 4.320 0.001 0.000 0.218 27 A C 2.040 179.597 177.584 -0.045 0.000 1.209 27 A CA 2.057 54.070 52.037 -0.040 0.000 0.639 27 A CB -0.820 18.160 19.000 -0.033 0.000 0.835 27 A HN 0.500 nan 8.150 nan 0.000 0.450 28 E N -0.427 119.750 120.200 -0.039 0.000 2.187 28 E HA -0.313 4.038 4.350 0.001 0.000 0.199 28 E C 2.119 178.689 176.600 -0.050 0.000 1.004 28 E CA 1.784 58.159 56.400 -0.041 0.000 0.813 28 E CB -0.204 29.478 29.700 -0.030 0.000 0.736 28 E HN 0.800 nan 8.360 nan 0.000 0.468 29 Q N -0.513 119.256 119.800 -0.051 0.000 2.050 29 Q HA -0.168 4.173 4.340 0.001 0.000 0.202 29 Q C 2.487 178.431 176.000 -0.093 0.000 0.980 29 Q CA 1.645 57.412 55.803 -0.061 0.000 0.840 29 Q CB -0.126 28.581 28.738 -0.052 0.000 0.898 29 Q HN 0.444 nan 8.270 nan 0.000 0.424 30 C N -0.142 119.105 119.300 -0.089 0.000 2.462 30 C HA -0.074 4.387 4.460 0.001 0.000 0.278 30 C C 2.708 177.627 174.990 -0.118 0.000 1.253 30 C CA 0.344 59.295 59.018 -0.111 0.000 1.713 30 C CB -0.780 26.913 27.740 -0.079 0.000 2.049 30 C HN 0.334 nan 8.230 nan 0.000 0.477 31 V N 1.500 121.361 119.914 -0.088 0.000 2.453 31 V HA -0.257 3.863 4.120 0.001 0.000 0.252 31 V C 1.808 177.844 176.094 -0.096 0.000 1.068 31 V CA 2.403 64.651 62.300 -0.087 0.000 1.070 31 V CB -0.788 30.992 31.823 -0.072 0.000 0.664 31 V HN 0.528 nan 8.190 nan 0.000 0.461 32 D N -0.091 120.254 120.400 -0.093 0.000 2.162 32 D HA 0.024 4.665 4.640 0.001 0.000 0.203 32 D C 2.198 178.433 176.300 -0.109 0.000 0.967 32 D CA 1.310 55.265 54.000 -0.074 0.000 0.840 32 D CB -0.287 40.481 40.800 -0.054 0.000 0.972 32 D HN 0.425 nan 8.370 nan 0.000 0.482 33 A N 0.477 123.161 122.820 -0.226 0.000 1.855 33 A HA -0.089 4.231 4.320 0.001 0.000 0.215 33 A C 2.207 179.622 177.584 -0.283 0.000 1.191 33 A CA 0.875 52.605 52.037 -0.513 0.000 0.613 33 A CB -0.877 17.571 19.000 -0.920 0.000 0.829 33 A HN 0.166 nan 8.150 nan 0.000 0.442 34 L N -0.253 120.866 121.223 -0.174 0.000 1.989 34 L HA -0.240 4.100 4.340 0.001 0.000 0.211 34 L C 2.472 179.335 176.870 -0.012 0.000 1.071 34 L CA 1.597 56.407 54.840 -0.050 0.000 0.749 34 L CB -0.774 41.250 42.059 -0.058 0.000 0.890 34 L HN 0.424 nan 8.230 nan 0.000 0.431 35 N N 0.041 118.709 118.700 -0.053 0.000 2.272 35 N HA -0.151 4.589 4.740 0.001 0.000 0.185 35 N C 1.731 177.309 175.510 0.113 0.000 1.014 35 N CA 1.390 54.399 53.050 -0.068 0.000 0.870 35 N CB 0.056 38.390 38.487 -0.256 0.000 0.975 35 N HN 0.353 nan 8.380 nan 0.000 0.433 36 A N 0.659 123.549 122.820 0.116 0.000 1.898 36 A HA -0.106 4.215 4.320 0.001 0.000 0.216 36 A C 1.880 179.559 177.584 0.158 0.000 1.181 36 A CA 1.350 53.486 52.037 0.164 0.000 0.620 36 A CB -0.278 18.817 19.000 0.158 0.000 0.819 36 A HN 0.142 nan 8.150 nan 0.000 0.442 37 D N -0.362 120.132 120.400 0.156 0.000 2.117 37 D HA -0.110 4.531 4.640 0.001 0.000 0.198 37 D C 1.883 178.232 176.300 0.083 0.000 0.982 37 D CA 1.181 55.251 54.000 0.117 0.000 0.828 37 D CB -0.474 40.405 40.800 0.131 0.000 0.967 37 D HN 0.309 nan 8.370 nan 0.000 0.464 38 L N 1.232 122.507 121.223 0.087 0.000 2.021 38 L HA -0.211 4.129 4.340 0.001 0.000 0.215 38 L C 2.060 179.031 176.870 0.168 0.000 1.074 38 L CA 2.144 57.037 54.840 0.087 0.000 0.760 38 L CB -0.914 41.205 42.059 0.100 0.000 0.889 38 L HN -0.007 nan 8.230 nan 0.000 0.433 39 A N -0.573 122.374 122.820 0.213 0.000 1.902 39 A HA -0.206 4.114 4.320 0.001 0.000 0.217 39 A C 2.129 179.798 177.584 0.140 0.000 1.181 39 A CA 1.795 53.948 52.037 0.194 0.000 0.623 39 A CB -0.778 18.304 19.000 0.136 0.000 0.818 39 A HN 0.649 nan 8.150 nan 0.000 0.443 40 N N 0.148 118.904 118.700 0.094 0.000 2.120 40 N HA -0.115 4.625 4.740 0.001 0.000 0.188 40 N C 1.751 177.279 175.510 0.030 0.000 1.024 40 N CA 1.655 54.734 53.050 0.049 0.000 0.852 40 N CB -0.445 38.057 38.487 0.024 0.000 1.003 40 N HN 0.264 nan 8.380 nan 0.000 0.424 41 V N 0.427 120.349 119.914 0.013 0.000 2.427 41 V HA -0.200 3.920 4.120 0.001 0.000 0.248 41 V C 1.831 177.929 176.094 0.007 0.000 1.051 41 V CA 1.248 63.519 62.300 -0.049 0.000 1.048 41 V CB -0.666 31.090 31.823 -0.112 0.000 0.666 41 V HN 0.327 nan 8.190 nan 0.000 0.456 42 Y N 0.090 120.417 120.300 0.044 0.000 2.373 42 Y HA -0.154 4.396 4.550 0.000 0.000 0.293 42 Y C 2.411 178.439 175.900 0.213 0.000 1.129 42 Y CA 1.131 59.296 58.100 0.108 0.000 1.226 42 Y CB 0.334 38.852 38.460 0.098 0.000 1.000 42 Y HN 0.289 nan 8.280 nan 0.000 0.549 43 V N -1.811 118.280 119.914 0.294 0.000 2.591 43 V HA -0.175 3.945 4.120 0.001 0.000 0.249 43 V C 1.960 178.124 176.094 0.117 0.000 1.053 43 V CA 1.230 63.654 62.300 0.207 0.000 1.068 43 V CB -0.699 31.181 31.823 0.096 0.000 0.689 43 V HN 0.354 nan 8.190 nan 0.000 0.462 44 L N 0.387 121.634 121.223 0.041 0.000 2.046 44 L HA -0.091 4.250 4.340 0.001 0.000 0.208 44 L C 2.442 179.265 176.870 -0.079 0.000 1.077 44 L CA 2.743 57.527 54.840 -0.094 0.000 0.747 44 L CB -1.311 40.621 42.059 -0.211 0.000 0.896 44 L HN 0.552 nan 8.230 nan 0.000 0.432 45 Y N -0.112 120.122 120.300 -0.110 0.000 2.081 45 Y HA -0.329 4.222 4.550 0.000 0.000 0.280 45 Y C 2.714 178.484 175.900 -0.217 0.000 1.163 45 Y CA 2.415 60.417 58.100 -0.164 0.000 1.135 45 Y CB -0.731 37.667 38.460 -0.104 0.000 0.970 45 Y HN 0.381 nan 8.280 nan 0.000 0.498 46 H N -0.274 118.681 119.070 -0.192 0.000 2.421 46 H HA -0.160 4.396 4.556 0.001 0.000 0.298 46 H C 2.174 177.273 175.328 -0.383 0.000 1.087 46 H CA 1.813 57.660 56.048 -0.336 0.000 1.330 46 H CB -0.152 29.581 29.762 -0.047 0.000 1.388 46 H HN 0.554 nan 8.280 nan 0.000 0.526 47 Q N 0.573 120.246 119.800 -0.211 0.000 2.083 47 Q HA -0.038 4.303 4.340 0.001 0.000 0.198 47 Q C 2.422 178.064 176.000 -0.598 0.000 0.969 47 Q CA 0.521 56.105 55.803 -0.365 0.000 0.838 47 Q CB 0.104 28.681 28.738 -0.269 0.000 0.900 47 Q HN 0.356 nan 8.270 nan 0.000 0.436 48 L N 0.397 121.356 121.223 -0.441 0.000 2.083 48 L HA -0.209 4.132 4.340 0.001 0.000 0.209 48 L C 2.397 178.986 176.870 -0.468 0.000 1.083 48 L CA 0.925 55.551 54.840 -0.358 0.000 0.752 48 L CB -0.402 41.498 42.059 -0.264 0.000 0.899 48 L HN 0.149 nan 8.230 nan 0.000 0.433 49 K N 0.460 120.422 120.400 -0.730 0.000 2.002 49 K HA -0.225 4.095 4.320 0.001 0.000 0.209 49 K C 1.960 177.848 176.600 -1.187 0.000 1.048 49 K CA 1.335 56.964 56.287 -1.097 0.000 0.930 49 K CB -0.410 31.242 32.500 -1.413 0.000 0.714 49 K HN 0.250 nan 8.250 nan 0.000 0.438 50 K N 0.886 120.790 120.400 -0.826 0.000 2.015 50 K HA -0.221 4.099 4.320 0.001 0.000 0.216 50 K C 2.029 178.637 176.600 0.014 0.000 1.052 50 K CA 1.934 58.065 56.287 -0.259 0.000 0.937 50 K CB -0.279 32.155 32.500 -0.110 0.000 0.719 50 K HN 0.387 nan 8.250 nan 0.000 0.446 51 H N -2.071 116.968 119.070 -0.051 0.000 2.421 51 H HA -0.152 4.404 4.556 0.000 0.000 0.298 51 H C 2.231 177.603 175.328 0.072 0.000 1.087 51 H CA 1.126 57.198 56.048 0.040 0.000 1.330 51 H CB -0.123 29.667 29.762 0.046 0.000 1.388 51 H HN 0.480 nan 8.280 nan 0.000 0.526 52 H N 0.215 119.268 119.070 -0.029 0.000 2.321 52 H HA -0.184 4.372 4.556 0.000 0.000 0.300 52 H C 1.738 177.209 175.328 0.238 0.000 1.087 52 H CA 1.838 57.864 56.048 -0.035 0.000 1.319 52 H CB -0.239 29.313 29.762 -0.350 0.000 1.379 52 H HN 0.342 nan 8.280 nan 0.000 0.501 53 W N 0.797 122.164 121.300 0.111 0.000 2.381 53 W HA -0.054 4.607 4.660 0.001 0.000 0.301 53 W C 1.837 178.388 176.519 0.054 0.000 1.205 53 W CA 0.791 58.171 57.345 0.058 0.000 1.285 53 W CB -0.775 28.738 29.460 0.087 0.000 1.133 53 W HN 0.367 nan 8.180 nan 0.000 0.521 54 N N 0.099 118.993 118.700 0.323 0.000 2.368 54 N HA -0.066 4.675 4.740 0.001 0.000 0.176 54 N C 0.734 176.320 175.510 0.125 0.000 1.021 54 N CA 0.267 53.432 53.050 0.191 0.000 0.888 54 N CB -0.391 38.206 38.487 0.184 0.000 0.995 54 N HN -0.193 nan 8.380 nan 0.000 0.437 55 V N 2.197 122.213 119.914 0.169 0.000 2.726 55 V HA -0.168 3.952 4.120 0.001 0.000 0.304 55 V C 0.072 176.244 176.094 0.130 0.000 1.115 55 V CA 0.931 63.324 62.300 0.155 0.000 1.264 55 V CB -0.025 31.924 31.823 0.209 0.000 0.867 55 V HN 0.234 nan 8.190 nan 0.000 0.498 56 E N 3.960 124.192 120.200 0.052 0.000 2.445 56 E HA 0.812 5.162 4.350 0.001 0.000 0.273 56 E C 0.021 176.636 176.600 0.026 0.000 0.961 56 E CA -0.360 55.994 56.400 -0.076 0.000 0.807 56 E CB 2.125 31.744 29.700 -0.135 0.000 1.362 56 E HN 1.196 nan 8.360 nan 0.000 0.453 57 G N -0.210 108.587 108.800 -0.005 0.000 2.352 57 G HA2 0.039 3.999 3.960 0.001 0.000 0.324 57 G HA3 0.039 3.999 3.960 0.001 0.000 0.324 57 G C 0.289 175.259 174.900 0.118 0.000 1.249 57 G CA -0.139 44.991 45.100 0.049 0.000 1.053 57 G HN 0.612 nan 8.290 nan 0.000 0.492 58 A N -0.869 122.003 122.820 0.087 0.000 1.929 58 A HA 0.310 4.630 4.320 0.001 0.000 0.216 58 A C 1.620 179.266 177.584 0.103 0.000 1.176 58 A CA 2.359 54.450 52.037 0.089 0.000 0.628 58 A CB -0.299 18.733 19.000 0.052 0.000 0.816 58 A HN 0.790 nan 8.150 nan 0.000 0.444 59 E N -0.591 119.661 120.200 0.087 0.000 2.423 59 E HA 0.209 4.559 4.350 0.001 0.000 0.198 59 E C 0.759 177.391 176.600 0.053 0.000 1.038 59 E CA -0.355 56.075 56.400 0.051 0.000 1.011 59 E CB -0.349 29.364 29.700 0.021 0.000 1.118 59 E HN 0.667 nan 8.360 nan 0.000 0.451 60 F N 1.325 121.271 119.950 -0.006 0.000 2.075 60 F HA -0.153 4.374 4.527 0.000 0.000 0.297 60 F C 2.080 177.904 175.800 0.040 0.000 1.113 60 F CA 1.566 59.566 58.000 -0.001 0.000 1.218 60 F CB -0.012 38.974 39.000 -0.024 0.000 0.984 60 F HN -0.029 nan 8.300 nan 0.000 0.472 61 R N 0.170 120.011 120.500 -1.099 0.000 2.092 61 R HA -0.179 4.161 4.340 0.001 0.000 0.231 61 R C 2.156 178.276 176.300 -0.300 0.000 1.119 61 R CA 1.736 57.253 56.100 -0.972 0.000 0.970 61 R CB -0.743 29.155 30.300 -0.670 0.000 0.864 61 R HN 0.454 nan 8.270 nan 0.000 0.440 62 D N 0.344 120.652 120.400 -0.154 0.000 2.097 62 D HA -0.159 4.481 4.640 0.001 0.000 0.195 62 D C 1.881 178.215 176.300 0.057 0.000 0.989 62 D CA 1.282 55.278 54.000 -0.007 0.000 0.827 62 D CB -0.045 40.779 40.800 0.040 0.000 0.966 62 D HN 0.274 nan 8.370 nan 0.000 0.456 63 L N -0.692 120.524 121.223 -0.011 0.000 2.156 63 L HA -0.104 4.237 4.340 0.001 0.000 0.208 63 L C 2.463 179.436 176.870 0.171 0.000 1.095 63 L CA 0.863 55.718 54.840 0.025 0.000 0.770 63 L CB -0.490 41.511 42.059 -0.096 0.000 0.914 63 L HN 0.185 nan 8.230 nan 0.000 0.439 64 H N 0.475 119.544 119.070 -0.003 0.000 2.319 64 H HA -0.170 4.386 4.556 0.000 0.000 0.299 64 H C 2.097 177.531 175.328 0.175 0.000 1.092 64 H CA 1.861 57.928 56.048 0.031 0.000 1.302 64 H CB -0.015 29.649 29.762 -0.162 0.000 1.373 64 H HN 0.156 nan 8.280 nan 0.000 0.497 65 L N -1.181 120.093 121.223 0.084 0.000 2.072 65 L HA -0.088 4.252 4.340 0.001 0.000 0.205 65 L C 2.290 179.202 176.870 0.069 0.000 1.079 65 L CA 1.115 55.983 54.840 0.047 0.000 0.752 65 L CB -0.568 41.533 42.059 0.070 0.000 0.906 65 L HN 0.261 nan 8.230 nan 0.000 0.436 66 F N 1.055 121.021 119.950 0.027 0.000 2.069 66 F HA -0.234 4.293 4.527 0.000 0.000 0.298 66 F C 2.162 177.989 175.800 0.045 0.000 1.113 66 F CA 1.633 59.666 58.000 0.055 0.000 1.214 66 F CB -0.357 38.725 39.000 0.137 0.000 0.978 66 F HN -0.142 nan 8.300 nan 0.000 0.474 67 L N 0.124 121.266 121.223 -0.135 0.000 2.131 67 L HA -0.121 4.220 4.340 0.001 0.000 0.210 67 L C 2.817 179.489 176.870 -0.330 0.000 1.092 67 L CA 1.212 55.903 54.840 -0.249 0.000 0.759 67 L CB -1.563 40.535 42.059 0.064 0.000 0.903 67 L HN 0.389 nan 8.230 nan 0.000 0.435 68 G N -0.225 108.391 108.800 -0.308 0.000 2.421 68 G HA2 -0.239 3.721 3.960 0.001 0.000 0.216 68 G HA3 -0.239 3.721 3.960 0.001 0.000 0.216 68 G C 1.423 176.100 174.900 -0.372 0.000 1.171 68 G CA 0.642 45.382 45.100 -0.600 0.000 0.775 68 G HN 0.407 nan 8.290 nan 0.000 0.543 69 E N 0.564 120.602 120.200 -0.270 0.000 2.077 69 E HA -0.025 4.325 4.350 0.001 0.000 0.193 69 E C 2.928 179.397 176.600 -0.218 0.000 0.989 69 E CA 0.804 57.087 56.400 -0.195 0.000 0.800 69 E CB -0.214 29.409 29.700 -0.129 0.000 0.746 69 E HN 0.399 nan 8.360 nan 0.000 0.452 70 A N 1.555 124.160 122.820 -0.359 0.000 1.908 70 A HA -0.173 4.147 4.320 0.001 0.000 0.218 70 A C 2.418 179.914 177.584 -0.147 0.000 1.181 70 A CA 1.823 53.697 52.037 -0.272 0.000 0.627 70 A CB -0.787 17.954 19.000 -0.430 0.000 0.818 70 A HN 0.304 nan 8.150 nan 0.000 0.445 71 A N -0.541 122.150 122.820 -0.216 0.000 1.908 71 A HA -0.219 4.101 4.320 0.001 0.000 0.218 71 A C 2.044 179.632 177.584 0.008 0.000 1.181 71 A CA 1.892 53.834 52.037 -0.158 0.000 0.627 71 A CB -0.592 18.186 19.000 -0.371 0.000 0.818 71 A HN 0.670 nan 8.150 nan 0.000 0.445 72 E N -0.922 119.237 120.200 -0.068 0.000 2.077 72 E HA -0.163 4.187 4.350 0.001 0.000 0.193 72 E C 2.018 178.588 176.600 -0.050 0.000 0.989 72 E CA 1.659 58.036 56.400 -0.039 0.000 0.800 72 E CB -0.131 29.528 29.700 -0.068 0.000 0.746 72 E HN 0.588 nan 8.360 nan 0.000 0.452 73 T N 0.566 115.089 114.554 -0.052 0.000 2.708 73 T HA -0.158 4.192 4.350 0.001 0.000 0.266 73 T C 1.851 176.518 174.700 -0.056 0.000 1.037 73 T CA 1.304 63.378 62.100 -0.043 0.000 1.146 73 T CB -0.317 68.540 68.868 -0.018 0.000 0.865 73 T HN 0.322 nan 8.240 nan 0.000 0.435 74 A N 1.388 124.184 122.820 -0.039 0.000 1.908 74 A HA -0.180 4.140 4.320 0.001 0.000 0.218 74 A C 2.225 179.683 177.584 -0.210 0.000 1.181 74 A CA 2.014 54.004 52.037 -0.078 0.000 0.627 74 A CB -0.680 18.306 19.000 -0.024 0.000 0.818 74 A HN 0.625 nan 8.150 nan 0.000 0.445 75 E N -0.252 119.814 120.200 -0.224 0.000 2.077 75 E HA -0.242 4.108 4.350 0.001 0.000 0.193 75 E C 1.904 178.304 176.600 -0.334 0.000 0.989 75 E CA 1.475 57.597 56.400 -0.463 0.000 0.800 75 E CB -0.128 29.311 29.700 -0.435 0.000 0.746 75 E HN 0.764 nan 8.360 nan 0.000 0.452 76 E N -0.227 119.856 120.200 -0.196 0.000 2.072 76 E HA -0.147 4.204 4.350 0.001 0.000 0.191 76 E C 2.183 178.696 176.600 -0.146 0.000 0.985 76 E CA 1.156 57.471 56.400 -0.142 0.000 0.801 76 E CB 0.135 29.781 29.700 -0.090 0.000 0.750 76 E HN 0.113 nan 8.360 nan 0.000 0.452 77 V N 1.279 121.105 119.914 -0.146 0.000 2.343 77 V HA -0.295 3.825 4.120 0.001 0.000 0.247 77 V C 2.288 178.279 176.094 -0.171 0.000 1.051 77 V CA 1.890 64.114 62.300 -0.127 0.000 1.036 77 V CB -0.669 31.095 31.823 -0.099 0.000 0.654 77 V HN 0.344 nan 8.190 nan 0.000 0.451 78 A N -0.137 122.507 122.820 -0.293 0.000 1.908 78 A HA -0.328 3.992 4.320 0.001 0.000 0.218 78 A C 2.035 179.464 177.584 -0.258 0.000 1.181 78 A CA 2.353 54.155 52.037 -0.391 0.000 0.627 78 A CB -0.768 17.666 19.000 -0.944 0.000 0.818 78 A HN 0.617 nan 8.150 nan 0.000 0.445 79 D N -0.856 119.405 120.400 -0.232 0.000 2.117 79 D HA -0.149 4.492 4.640 0.001 0.000 0.197 79 D C 1.942 178.195 176.300 -0.079 0.000 0.987 79 D CA 1.381 55.309 54.000 -0.120 0.000 0.829 79 D CB 0.002 40.739 40.800 -0.105 0.000 0.961 79 D HN 0.377 nan 8.370 nan 0.000 0.460 80 E N -0.135 120.015 120.200 -0.084 0.000 2.051 80 E HA -0.148 4.202 4.350 0.001 0.000 0.192 80 E C 2.188 178.760 176.600 -0.046 0.000 0.991 80 E CA 0.487 56.854 56.400 -0.055 0.000 0.799 80 E CB -0.294 29.373 29.700 -0.055 0.000 0.748 80 E HN 0.311 nan 8.360 nan 0.000 0.449 81 L N 0.884 122.074 121.223 -0.056 0.000 1.976 81 L HA -0.119 4.221 4.340 0.001 0.000 0.209 81 L C 2.502 179.352 176.870 -0.034 0.000 1.071 81 L CA 1.916 56.733 54.840 -0.039 0.000 0.746 81 L CB -1.824 40.213 42.059 -0.037 0.000 0.890 81 L HN 0.044 nan 8.230 nan 0.000 0.432 82 A N -0.693 122.109 122.820 -0.030 0.000 1.927 82 A HA -0.268 4.052 4.320 0.001 0.000 0.220 82 A C 2.212 179.785 177.584 -0.019 0.000 1.185 82 A CA 2.105 54.134 52.037 -0.013 0.000 0.639 82 A CB -0.605 18.407 19.000 0.021 0.000 0.820 82 A HN 0.574 nan 8.150 nan 0.000 0.451 83 E N -1.640 118.547 120.200 -0.021 0.000 2.216 83 E HA -0.118 4.232 4.350 0.001 0.000 0.192 83 E C 2.212 178.801 176.600 -0.019 0.000 0.988 83 E CA 0.729 57.119 56.400 -0.017 0.000 0.834 83 E CB -0.019 29.671 29.700 -0.016 0.000 0.772 83 E HN 0.442 nan 8.360 nan 0.000 0.479 84 R N 0.709 121.196 120.500 -0.022 0.000 2.119 84 R HA -0.039 4.301 4.340 0.001 0.000 0.222 84 R C 1.950 178.232 176.300 -0.029 0.000 1.088 84 R CA 0.733 56.821 56.100 -0.021 0.000 0.984 84 R CB -0.552 29.737 30.300 -0.019 0.000 0.884 84 R HN -0.009 nan 8.270 nan 0.000 0.447 85 V N 0.810 120.702 119.914 -0.037 0.000 2.237 85 V HA -0.235 3.885 4.120 0.001 0.000 0.245 85 V C 2.402 178.471 176.094 -0.042 0.000 1.046 85 V CA 2.038 64.308 62.300 -0.050 0.000 1.007 85 V CB -0.546 31.235 31.823 -0.069 0.000 0.638 85 V HN 0.411 nan 8.190 nan 0.000 0.445 86 Q N -0.261 119.518 119.800 -0.034 0.000 2.234 86 Q HA -0.200 4.140 4.340 0.001 0.000 0.206 86 Q C 2.200 178.188 176.000 -0.021 0.000 0.980 86 Q CA 1.975 57.763 55.803 -0.026 0.000 0.869 86 Q CB -0.289 28.438 28.738 -0.019 0.000 0.912 86 Q HN 0.651 nan 8.270 nan 0.000 0.436 87 A N 0.245 123.053 122.820 -0.020 0.000 1.929 87 A HA -0.056 4.265 4.320 0.001 0.000 0.216 87 A C 1.933 179.506 177.584 -0.019 0.000 1.176 87 A CA 0.661 52.688 52.037 -0.016 0.000 0.628 87 A CB -0.434 18.559 19.000 -0.013 0.000 0.816 87 A HN 0.385 nan 8.150 nan 0.000 0.444 88 L N -0.626 120.583 121.223 -0.024 0.000 2.675 88 L HA 0.166 4.507 4.340 0.001 0.000 0.239 88 L C 1.594 178.447 176.870 -0.028 0.000 1.151 88 L CA 0.484 55.308 54.840 -0.027 0.000 0.905 88 L CB -0.460 41.578 42.059 -0.035 0.000 1.057 88 L HN 0.612 nan 8.230 nan 0.000 0.435 89 G N -0.520 108.265 108.800 -0.025 0.000 2.176 89 G HA2 -0.233 3.727 3.960 0.001 0.000 0.253 89 G HA3 -0.233 3.727 3.960 0.001 0.000 0.253 89 G C 0.565 175.448 174.900 -0.028 0.000 0.979 89 G CA -0.084 45.002 45.100 -0.023 0.000 0.641 89 G HN 0.532 nan 8.290 nan 0.000 0.530 90 G N -1.375 107.403 108.800 -0.037 0.000 2.525 90 G HA2 0.618 4.579 3.960 0.001 0.000 0.287 90 G HA3 0.618 4.579 3.960 0.001 0.000 0.287 90 G C -0.464 174.407 174.900 -0.048 0.000 1.350 90 G CA 0.075 45.147 45.100 -0.047 0.000 1.039 90 G HN 0.983 nan 8.290 nan 0.000 0.513 91 V N 2.567 122.443 119.914 -0.063 0.000 2.357 91 V HA 0.313 4.433 4.120 0.001 0.000 0.281 91 V C -1.975 174.056 176.094 -0.106 0.000 1.015 91 V CA -1.143 61.123 62.300 -0.057 0.000 0.827 91 V CB 1.672 33.476 31.823 -0.032 0.000 1.018 91 V HN 0.656 nan 8.190 nan 0.000 0.432 92 P HA 0.134 nan 4.420 nan 0.000 0.268 92 P C -0.338 176.922 177.300 -0.067 0.000 1.205 92 P CA -0.139 62.888 63.100 -0.122 0.000 0.771 92 P CB 0.526 32.202 31.700 -0.040 0.000 0.858 93 H N 1.307 120.399 119.070 0.036 0.000 2.972 93 H HA 0.157 4.713 4.556 0.000 0.000 0.343 93 H C 1.060 176.406 175.328 0.030 0.000 1.054 93 H CA 0.562 56.629 56.048 0.032 0.000 1.412 93 H CB 0.610 30.397 29.762 0.042 0.000 1.385 93 H HN 0.581 nan 8.280 nan 0.000 0.600 94 A N 2.530 125.429 122.820 0.132 0.000 1.852 94 A HA 0.075 4.395 4.320 0.001 0.000 0.205 94 A C 0.890 178.466 177.584 -0.012 0.000 1.757 94 A CA 0.415 52.480 52.037 0.047 0.000 1.088 94 A CB -0.485 18.535 19.000 0.033 0.000 1.079 94 A HN 0.634 nan 8.150 nan 0.000 0.524 95 S N 0.886 116.583 115.700 -0.006 0.000 2.568 95 S HA 0.266 4.737 4.470 0.001 0.000 0.282 95 S C -1.725 172.838 174.600 -0.061 0.000 1.338 95 S CA -0.279 57.901 58.200 -0.034 0.000 1.045 95 S CB 0.736 63.923 63.200 -0.022 0.000 0.873 95 S HN 0.106 nan 8.310 nan 0.000 0.516 96 P HA -0.125 nan 4.420 nan 0.000 0.216 96 P C 1.467 178.713 177.300 -0.090 0.000 1.150 96 P CA 1.273 64.305 63.100 -0.114 0.000 0.837 96 P CB 0.067 31.689 31.700 -0.131 0.000 0.786 97 E N -0.865 119.294 120.200 -0.069 0.000 2.038 97 E HA -0.163 4.187 4.350 0.001 0.000 0.195 97 E C 1.621 178.183 176.600 -0.063 0.000 1.000 97 E CA 1.841 58.206 56.400 -0.058 0.000 0.803 97 E CB -0.413 29.261 29.700 -0.043 0.000 0.750 97 E HN 0.135 nan 8.360 nan 0.000 0.448 98 T N 1.585 116.100 114.554 -0.064 0.000 2.746 98 T HA -0.136 4.214 4.350 0.001 0.000 0.267 98 T C 1.937 176.550 174.700 -0.145 0.000 1.039 98 T CA 1.089 63.130 62.100 -0.098 0.000 1.142 98 T CB -0.212 68.619 68.868 -0.062 0.000 0.866 98 T HN 0.141 nan 8.240 nan 0.000 0.444 99 L N 0.627 121.801 121.223 -0.081 0.000 2.012 99 L HA -0.190 4.150 4.340 0.001 0.000 0.210 99 L C 2.922 179.769 176.870 -0.037 0.000 1.073 99 L CA 1.614 56.432 54.840 -0.037 0.000 0.748 99 L CB -0.536 41.531 42.059 0.012 0.000 0.891 99 L HN 0.309 nan 8.230 nan 0.000 0.431 100 Q N -0.325 119.449 119.800 -0.042 0.000 2.079 100 Q HA -0.190 4.151 4.340 0.001 0.000 0.200 100 Q C 2.295 178.269 176.000 -0.043 0.000 0.974 100 Q CA 1.613 57.398 55.803 -0.030 0.000 0.840 100 Q CB -0.068 28.648 28.738 -0.036 0.000 0.898 100 Q HN 0.488 nan 8.270 nan 0.000 0.430 101 A N 1.164 123.946 122.820 -0.065 0.000 1.859 101 A HA -0.232 4.088 4.320 0.001 0.000 0.217 101 A C 1.874 179.409 177.584 -0.082 0.000 1.198 101 A CA 1.817 53.813 52.037 -0.068 0.000 0.629 101 A CB -0.727 18.226 19.000 -0.078 0.000 0.830 101 A HN 0.432 nan 8.150 nan 0.000 0.446 102 E N 0.166 120.276 120.200 -0.149 0.000 2.409 102 E HA 0.059 4.409 4.350 0.001 0.000 0.198 102 E C 0.909 177.474 176.600 -0.058 0.000 1.024 102 E CA 0.668 56.968 56.400 -0.167 0.000 0.861 102 E CB -0.569 28.853 29.700 -0.464 0.000 0.788 102 E HN 0.558 nan 8.360 nan 0.000 0.521 103 A N 1.455 124.257 122.820 -0.031 0.000 2.401 103 A HA 0.179 4.500 4.320 0.001 0.000 0.259 103 A C 1.154 178.743 177.584 0.009 0.000 1.103 103 A CA 0.143 52.186 52.037 0.011 0.000 0.789 103 A CB 0.416 19.430 19.000 0.023 0.000 1.035 103 A HN 0.110 nan 8.150 nan 0.000 0.491 104 S N 1.443 117.155 115.700 0.019 0.000 2.577 104 S HA 0.258 4.728 4.470 0.001 0.000 0.219 104 S C 0.507 175.114 174.600 0.012 0.000 0.962 104 S CA 0.342 58.552 58.200 0.016 0.000 0.921 104 S CB -1.204 62.010 63.200 0.023 0.000 0.789 104 S HN 1.446 nan 8.310 nan 0.000 0.497 105 V N -1.323 118.598 119.914 0.011 0.000 3.109 105 V HA 0.572 4.692 4.120 0.001 0.000 0.317 105 V C -0.672 175.427 176.094 0.010 0.000 1.074 105 V CA -1.098 61.207 62.300 0.007 0.000 1.033 105 V CB 0.829 32.651 31.823 -0.002 0.000 1.111 105 V HN 0.112 nan 8.190 nan 0.000 0.458 106 D N 2.106 122.513 120.400 0.011 0.000 2.339 106 D HA 0.367 5.008 4.640 0.001 0.000 0.241 106 D C -0.161 176.153 176.300 0.023 0.000 1.183 106 D CA 0.205 54.214 54.000 0.016 0.000 0.859 106 D CB 1.628 42.437 40.800 0.015 0.000 1.067 106 D HN 0.727 nan 8.370 nan 0.000 0.484 107 V N 1.549 121.479 119.914 0.026 0.000 2.481 107 V HA 0.278 4.398 4.120 0.001 0.000 0.286 107 V C 0.166 176.296 176.094 0.059 0.000 1.042 107 V CA -0.648 61.673 62.300 0.036 0.000 0.928 107 V CB 1.464 33.302 31.823 0.025 0.000 0.986 107 V HN 0.345 nan 8.190 nan 0.000 0.462 108 E N 3.798 124.055 120.200 0.095 0.000 2.383 108 E HA 0.175 4.526 4.350 0.001 0.000 0.264 108 E C -0.559 176.132 176.600 0.150 0.000 1.050 108 E CA -0.259 56.236 56.400 0.159 0.000 0.896 108 E CB 0.570 30.434 29.700 0.273 0.000 0.982 108 E HN 0.949 nan 8.360 nan 0.000 0.424 109 D N 2.060 122.567 120.400 0.179 0.000 2.360 109 D HA -0.063 4.577 4.640 0.001 0.000 0.242 109 D C 0.444 176.815 176.300 0.118 0.000 1.184 109 D CA -0.295 53.782 54.000 0.128 0.000 0.930 109 D CB 0.556 41.433 40.800 0.128 0.000 1.161 109 D HN 0.232 nan 8.370 nan 0.000 0.447 110 E N -0.215 120.024 120.200 0.066 0.000 2.499 110 E HA -0.053 4.297 4.350 0.001 0.000 0.207 110 E C -0.326 176.270 176.600 -0.007 0.000 1.175 110 E CA 0.510 56.935 56.400 0.041 0.000 0.932 110 E CB -0.355 29.360 29.700 0.026 0.000 0.906 110 E HN 0.388 nan 8.360 nan 0.000 0.556 111 D N -0.391 119.976 120.400 -0.056 0.000 2.340 111 D HA 0.200 4.840 4.640 0.001 0.000 0.251 111 D C -0.166 175.889 176.300 -0.407 0.000 1.080 111 D CA -0.595 53.263 54.000 -0.238 0.000 0.971 111 D CB 1.893 42.499 40.800 -0.323 0.000 1.137 111 D HN -0.264 nan 8.370 nan 0.000 0.475 112 V N 2.303 121.957 119.914 -0.434 0.000 2.347 112 V HA 0.256 4.377 4.120 0.001 0.000 0.280 112 V C -0.596 175.217 176.094 -0.467 0.000 1.021 112 V CA -0.546 61.561 62.300 -0.321 0.000 0.847 112 V CB 0.107 31.862 31.823 -0.114 0.000 0.990 112 V HN 0.363 nan 8.190 nan 0.000 0.444 113 Y N 2.421 122.742 120.300 0.034 0.000 2.519 113 Y HA 0.400 4.950 4.550 0.001 0.000 0.324 113 Y C 1.016 176.903 175.900 -0.022 0.000 1.214 113 Y CA -1.245 56.858 58.100 0.005 0.000 1.260 113 Y CB 0.653 39.114 38.460 0.002 0.000 1.311 113 Y HN 0.732 nan 8.280 nan 0.000 0.505 114 D N 0.385 120.874 120.400 0.149 0.000 2.364 114 D HA -0.120 4.521 4.640 0.001 0.000 0.236 114 D C 1.016 177.329 176.300 0.022 0.000 1.221 114 D CA -0.079 53.958 54.000 0.061 0.000 0.891 114 D CB 1.066 41.896 40.800 0.050 0.000 1.190 114 D HN 0.556 nan 8.370 nan 0.000 0.449 115 I N 0.561 121.127 120.570 -0.007 0.000 2.286 115 I HA -0.225 3.945 4.170 0.001 0.000 0.248 115 I C 2.535 178.621 176.117 -0.051 0.000 1.115 115 I CA 1.165 62.437 61.300 -0.046 0.000 1.392 115 I CB -0.247 37.734 38.000 -0.031 0.000 1.065 115 I HN 0.339 nan 8.210 nan 0.000 0.418 116 R N -0.722 119.766 120.500 -0.020 0.000 2.096 116 R HA -0.117 4.223 4.340 0.001 0.000 0.235 116 R C 2.154 178.445 176.300 -0.015 0.000 1.127 116 R CA 1.892 57.986 56.100 -0.010 0.000 0.968 116 R CB -0.811 29.490 30.300 0.002 0.000 0.861 116 R HN 0.367 nan 8.270 nan 0.000 0.440 117 T N 0.654 115.198 114.554 -0.017 0.000 2.674 117 T HA -0.115 4.235 4.350 0.001 0.000 0.265 117 T C 2.040 176.710 174.700 -0.050 0.000 1.039 117 T CA 1.724 63.802 62.100 -0.036 0.000 1.150 117 T CB -0.184 68.660 68.868 -0.040 0.000 0.864 117 T HN 0.221 nan 8.240 nan 0.000 0.427 118 S N 1.637 117.279 115.700 -0.096 0.000 2.359 118 S HA -0.108 4.363 4.470 0.001 0.000 0.222 118 S C 2.005 176.520 174.600 -0.142 0.000 1.038 118 S CA 0.984 59.015 58.200 -0.283 0.000 1.051 118 S CB -0.716 61.994 63.200 -0.817 0.000 0.944 118 S HN 0.133 nan 8.310 nan 0.000 0.433 119 L N 1.734 122.897 121.223 -0.099 0.000 2.021 119 L HA -0.164 4.176 4.340 0.001 0.000 0.215 119 L C 2.660 179.592 176.870 0.103 0.000 1.074 119 L CA 1.931 56.805 54.840 0.058 0.000 0.760 119 L CB -1.423 40.663 42.059 0.044 0.000 0.889 119 L HN 0.356 nan 8.230 nan 0.000 0.433 120 A N -0.801 122.051 122.820 0.055 0.000 1.940 120 A HA -0.227 4.093 4.320 0.001 0.000 0.219 120 A C 2.121 179.750 177.584 0.075 0.000 1.176 120 A CA 1.902 53.974 52.037 0.058 0.000 0.631 120 A CB -0.597 18.417 19.000 0.022 0.000 0.814 120 A HN 0.548 nan 8.150 nan 0.000 0.446 121 N N 0.568 119.314 118.700 0.076 0.000 2.142 121 N HA -0.119 4.621 4.740 0.001 0.000 0.186 121 N C 1.069 176.662 175.510 0.137 0.000 1.023 121 N CA 1.537 54.643 53.050 0.092 0.000 0.852 121 N CB -0.466 38.084 38.487 0.105 0.000 0.998 121 N HN 0.461 nan 8.380 nan 0.000 0.424 122 D N 0.934 121.459 120.400 0.209 0.000 2.144 122 D HA -0.127 4.513 4.640 0.001 0.000 0.199 122 D C 1.910 178.389 176.300 0.297 0.000 0.984 122 D CA 0.490 54.627 54.000 0.229 0.000 0.834 122 D CB -0.234 40.770 40.800 0.339 0.000 0.955 122 D HN 0.252 nan 8.370 nan 0.000 0.465 123 M N 0.670 120.439 119.600 0.281 0.000 2.149 123 M HA -0.178 4.302 4.480 0.001 0.000 0.261 123 M C 1.991 178.413 176.300 0.203 0.000 1.064 123 M CA 1.543 57.002 55.300 0.265 0.000 1.102 123 M CB 0.117 32.810 32.600 0.155 0.000 1.369 123 M HN 0.008 nan 8.290 nan 0.000 0.408 124 A N 0.608 123.509 122.820 0.135 0.000 1.877 124 A HA -0.143 4.178 4.320 0.001 0.000 0.216 124 A C 1.965 179.593 177.584 0.073 0.000 1.186 124 A CA 1.682 53.770 52.037 0.087 0.000 0.620 124 A CB -0.946 18.089 19.000 0.058 0.000 0.822 124 A HN 0.608 nan 8.150 nan 0.000 0.443 125 I N -2.107 118.495 120.570 0.052 0.000 2.226 125 I HA -0.279 3.891 4.170 0.001 0.000 0.245 125 I C 2.420 178.517 176.117 -0.032 0.000 1.100 125 I CA 1.481 62.768 61.300 -0.022 0.000 1.374 125 I CB -0.510 37.431 38.000 -0.099 0.000 1.057 125 I HN 0.405 nan 8.210 nan 0.000 0.413 126 Y N 1.129 121.451 120.300 0.036 0.000 2.128 126 Y HA -0.217 4.333 4.550 0.000 0.000 0.284 126 Y C 2.721 178.628 175.900 0.012 0.000 1.154 126 Y CA 1.626 59.742 58.100 0.027 0.000 1.149 126 Y CB -0.887 37.599 38.460 0.043 0.000 0.976 126 Y HN 0.149 nan 8.280 nan 0.000 0.505 127 G N -0.201 108.708 108.800 0.183 0.000 2.469 127 G HA2 -0.283 3.677 3.960 0.001 0.000 0.219 127 G HA3 -0.283 3.677 3.960 0.001 0.000 0.219 127 G C 1.235 176.165 174.900 0.051 0.000 1.150 127 G CA 1.524 46.682 45.100 0.097 0.000 0.763 127 G HN 0.314 nan 8.290 nan 0.000 0.561 128 D N 0.632 121.054 120.400 0.036 0.000 2.117 128 D HA -0.062 4.579 4.640 0.001 0.000 0.198 128 D C 2.575 178.868 176.300 -0.012 0.000 0.982 128 D CA 0.544 54.549 54.000 0.007 0.000 0.828 128 D CB -0.205 40.597 40.800 0.004 0.000 0.967 128 D HN 0.400 nan 8.370 nan 0.000 0.464 129 I N 0.768 121.335 120.570 -0.005 0.000 2.315 129 I HA -0.189 3.981 4.170 0.001 0.000 0.248 129 I C 2.403 178.510 176.117 -0.017 0.000 1.117 129 I CA 0.637 61.925 61.300 -0.020 0.000 1.404 129 I CB -0.133 37.853 38.000 -0.023 0.000 1.071 129 I HN -0.059 nan 8.210 nan 0.000 0.419 130 I N 0.612 121.196 120.570 0.023 0.000 2.226 130 I HA -0.252 3.918 4.170 0.001 0.000 0.245 130 I C 2.439 178.539 176.117 -0.027 0.000 1.100 130 I CA 1.510 62.819 61.300 0.015 0.000 1.374 130 I CB -0.371 37.656 38.000 0.044 0.000 1.057 130 I HN 0.256 nan 8.210 nan 0.000 0.413 131 E N 0.932 121.113 120.200 -0.032 0.000 2.107 131 E HA -0.145 4.205 4.350 0.001 0.000 0.191 131 E C 2.365 178.899 176.600 -0.110 0.000 0.982 131 E CA 1.124 57.494 56.400 -0.050 0.000 0.809 131 E CB -0.117 29.565 29.700 -0.030 0.000 0.756 131 E HN 0.482 nan 8.360 nan 0.000 0.459 132 A N 0.971 123.696 122.820 -0.158 0.000 1.933 132 A HA -0.159 4.161 4.320 0.001 0.000 0.218 132 A C 2.351 179.593 177.584 -0.570 0.000 1.175 132 A CA 1.744 53.575 52.037 -0.343 0.000 0.628 132 A CB -0.736 18.095 19.000 -0.282 0.000 0.814 132 A HN 0.143 nan 8.150 nan 0.000 0.444 133 T N -0.615 113.762 114.554 -0.295 0.000 2.857 133 T HA -0.085 4.265 4.350 0.001 0.000 0.266 133 T C 2.049 176.694 174.700 -0.092 0.000 1.048 133 T CA 1.331 63.326 62.100 -0.174 0.000 1.139 133 T CB -0.197 68.633 68.868 -0.063 0.000 0.874 133 T HN 0.496 nan 8.240 nan 0.000 0.455 134 R N 0.890 121.342 120.500 -0.081 0.000 2.096 134 R HA -0.071 4.269 4.340 0.001 0.000 0.235 134 R C 2.488 178.779 176.300 -0.016 0.000 1.127 134 R CA 1.375 57.454 56.100 -0.035 0.000 0.968 134 R CB -0.137 30.144 30.300 -0.031 0.000 0.861 134 R HN 0.542 nan 8.270 nan 0.000 0.440 135 E N -0.599 119.574 120.200 -0.046 0.000 2.072 135 E HA -0.162 4.189 4.350 0.001 0.000 0.191 135 E C 1.834 178.508 176.600 0.124 0.000 0.985 135 E CA 1.020 57.432 56.400 0.019 0.000 0.801 135 E CB -0.113 29.589 29.700 0.004 0.000 0.750 135 E HN 0.601 nan 8.360 nan 0.000 0.452 136 H N -0.116 118.956 119.070 0.003 0.000 2.421 136 H HA -0.099 4.458 4.556 0.000 0.000 0.298 136 H C 2.569 177.896 175.328 -0.001 0.000 1.087 136 H CA 1.321 57.369 56.048 -0.001 0.000 1.330 136 H CB 0.013 29.774 29.762 -0.002 0.000 1.388 136 H HN 0.258 nan 8.280 nan 0.000 0.526 137 T N -0.943 113.685 114.554 0.123 0.000 2.821 137 T HA -0.119 4.231 4.350 0.001 0.000 0.267 137 T C 1.719 176.454 174.700 0.059 0.000 1.046 137 T CA 1.197 63.341 62.100 0.072 0.000 1.139 137 T CB -0.041 68.855 68.868 0.047 0.000 0.871 137 T HN 0.430 nan 8.240 nan 0.000 0.454 138 E N 0.916 121.150 120.200 0.057 0.000 2.047 138 E HA -0.016 4.334 4.350 0.001 0.000 0.191 138 E C 2.133 178.754 176.600 0.035 0.000 0.987 138 E CA 1.065 57.491 56.400 0.044 0.000 0.799 138 E CB -0.348 29.376 29.700 0.039 0.000 0.752 138 E HN 0.328 nan 8.360 nan 0.000 0.449 139 L N 1.202 122.453 121.223 0.046 0.000 2.043 139 L HA -0.209 4.131 4.340 0.001 0.000 0.212 139 L C 2.146 179.011 176.870 -0.008 0.000 1.075 139 L CA 2.182 57.034 54.840 0.021 0.000 0.752 139 L CB -0.617 41.457 42.059 0.025 0.000 0.891 139 L HN 0.064 nan 8.230 nan 0.000 0.432 140 A N -1.236 121.583 122.820 -0.002 0.000 1.872 140 A HA -0.114 4.207 4.320 0.001 0.000 0.214 140 A C 2.175 179.722 177.584 -0.063 0.000 1.187 140 A CA 1.291 53.310 52.037 -0.031 0.000 0.614 140 A CB -0.549 18.447 19.000 -0.007 0.000 0.826 140 A HN 0.494 nan 8.150 nan 0.000 0.442 141 E N 0.505 120.696 120.200 -0.016 0.000 2.110 141 E HA -0.172 4.178 4.350 0.001 0.000 0.193 141 E C 1.764 178.332 176.600 -0.053 0.000 0.988 141 E CA 1.309 57.702 56.400 -0.012 0.000 0.804 141 E CB -0.504 29.247 29.700 0.085 0.000 0.745 141 E HN 0.757 nan 8.360 nan 0.000 0.458 142 N N 0.341 119.027 118.700 -0.024 0.000 2.142 142 N HA -0.085 4.655 4.740 0.001 0.000 0.186 142 N C 1.770 177.249 175.510 -0.051 0.000 1.023 142 N CA 0.406 53.443 53.050 -0.021 0.000 0.852 142 N CB -0.069 38.415 38.487 -0.005 0.000 0.998 142 N HN 0.063 nan 8.380 nan 0.000 0.424 143 L N 0.460 121.641 121.223 -0.069 0.000 2.622 143 L HA 0.017 4.358 4.340 0.001 0.000 0.233 143 L C 1.243 178.038 176.870 -0.125 0.000 1.156 143 L CA 0.140 54.933 54.840 -0.078 0.000 0.866 143 L CB -0.437 41.581 42.059 -0.070 0.000 0.980 143 L HN 0.353 nan 8.230 nan 0.000 0.448 144 G N -0.194 108.483 108.800 -0.204 0.000 2.184 144 G HA2 -0.329 3.631 3.960 0.001 0.000 0.264 144 G HA3 -0.329 3.631 3.960 0.001 0.000 0.264 144 G C 0.281 174.881 174.900 -0.500 0.000 0.975 144 G CA 0.433 45.320 45.100 -0.354 0.000 0.642 144 G HN 0.418 nan 8.290 nan 0.000 0.536 145 D N 0.422 120.623 120.400 -0.333 0.000 2.558 145 D HA 0.295 4.935 4.640 0.001 0.000 0.221 145 D C 1.636 177.823 176.300 -0.189 0.000 1.143 145 D CA -0.572 53.303 54.000 -0.209 0.000 1.010 145 D CB -0.265 40.472 40.800 -0.105 0.000 1.068 145 D HN 0.436 nan 8.370 nan 0.000 0.511 146 H N 1.612 120.691 119.070 0.014 0.000 2.421 146 H HA -0.090 4.466 4.556 0.000 0.000 0.298 146 H C 1.793 177.150 175.328 0.048 0.000 1.087 146 H CA 1.283 57.346 56.048 0.025 0.000 1.330 146 H CB -0.041 29.725 29.762 0.006 0.000 1.388 146 H HN 0.483 nan 8.280 nan 0.000 0.526 147 A N 0.762 123.660 122.820 0.130 0.000 1.858 147 A HA -0.173 4.148 4.320 0.001 0.000 0.216 147 A C 2.645 180.296 177.584 0.112 0.000 1.190 147 A CA 2.292 54.395 52.037 0.109 0.000 0.617 147 A CB -0.998 18.039 19.000 0.061 0.000 0.827 147 A HN 0.393 nan 8.150 nan 0.000 0.443 148 T N 0.314 114.903 114.554 0.058 0.000 2.788 148 T HA -0.004 4.347 4.350 0.001 0.000 0.268 148 T C 2.183 176.914 174.700 0.052 0.000 1.044 148 T CA 1.534 63.656 62.100 0.037 0.000 1.139 148 T CB -0.466 68.403 68.868 0.002 0.000 0.867 148 T HN 0.606 nan 8.240 nan 0.000 0.454 149 A N 1.336 124.198 122.820 0.069 0.000 1.858 149 A HA -0.190 4.130 4.320 0.001 0.000 0.216 149 A C 2.018 179.662 177.584 0.100 0.000 1.190 149 A CA 2.303 54.389 52.037 0.082 0.000 0.617 149 A CB -1.151 17.912 19.000 0.106 0.000 0.827 149 A HN 0.637 nan 8.150 nan 0.000 0.443 150 H N -0.370 118.728 119.070 0.047 0.000 2.319 150 H HA -0.207 4.350 4.556 0.000 0.000 0.297 150 H C 2.025 177.364 175.328 0.019 0.000 1.097 150 H CA 2.517 58.584 56.048 0.033 0.000 1.285 150 H CB -0.314 29.468 29.762 0.034 0.000 1.368 150 H HN 0.482 nan 8.280 nan 0.000 0.495 151 M N -0.202 119.389 119.600 -0.015 0.000 2.065 151 M HA -0.194 4.286 4.480 0.001 0.000 0.259 151 M C 1.990 178.232 176.300 -0.096 0.000 1.069 151 M CA 2.080 57.333 55.300 -0.079 0.000 1.110 151 M CB -0.276 32.325 32.600 0.001 0.000 1.328 151 M HN 0.419 nan 8.290 nan 0.000 0.405 152 L N 0.005 121.205 121.223 -0.038 0.000 2.043 152 L HA -0.272 4.069 4.340 0.001 0.000 0.212 152 L C 2.767 179.607 176.870 -0.050 0.000 1.075 152 L CA 1.720 56.546 54.840 -0.023 0.000 0.752 152 L CB -0.803 41.269 42.059 0.021 0.000 0.891 152 L HN 0.396 nan 8.230 nan 0.000 0.432 153 R N -0.346 120.110 120.500 -0.073 0.000 2.073 153 R HA -0.148 4.193 4.340 0.001 0.000 0.234 153 R C 2.213 178.441 176.300 -0.119 0.000 1.134 153 R CA 1.228 57.278 56.100 -0.083 0.000 0.952 153 R CB -0.400 29.854 30.300 -0.076 0.000 0.850 153 R HN 0.410 nan 8.270 nan 0.000 0.433 154 E N -0.042 120.035 120.200 -0.206 0.000 2.097 154 E HA -0.166 4.184 4.350 0.001 0.000 0.196 154 E C 2.071 178.608 176.600 -0.105 0.000 1.000 154 E CA 1.651 57.938 56.400 -0.187 0.000 0.804 154 E CB -0.277 29.268 29.700 -0.259 0.000 0.740 154 E HN 0.524 nan 8.360 nan 0.000 0.454 155 G N 1.139 109.886 108.800 -0.087 0.000 2.408 155 G HA2 -0.172 3.789 3.960 0.001 0.000 0.215 155 G HA3 -0.172 3.789 3.960 0.001 0.000 0.215 155 G C 1.617 176.495 174.900 -0.036 0.000 1.156 155 G CA 0.404 45.471 45.100 -0.054 0.000 0.793 155 G HN 0.186 nan 8.290 nan 0.000 0.535 156 L N 0.847 122.047 121.223 -0.038 0.000 2.042 156 L HA -0.012 4.329 4.340 0.001 0.000 0.210 156 L C 2.422 179.273 176.870 -0.033 0.000 1.076 156 L CA 1.301 56.126 54.840 -0.025 0.000 0.749 156 L CB -0.409 41.633 42.059 -0.029 0.000 0.893 156 L HN 0.093 nan 8.230 nan 0.000 0.432 157 I N -0.169 120.372 120.570 -0.048 0.000 2.208 157 I HA -0.256 3.915 4.170 0.001 0.000 0.245 157 I C 2.453 178.538 176.117 -0.054 0.000 1.097 157 I CA 1.425 62.691 61.300 -0.057 0.000 1.363 157 I CB -0.773 37.192 38.000 -0.059 0.000 1.051 157 I HN 0.424 nan 8.210 nan 0.000 0.413 158 E N 0.029 120.206 120.200 -0.038 0.000 2.047 158 E HA -0.180 4.170 4.350 0.001 0.000 0.191 158 E C 2.195 178.788 176.600 -0.012 0.000 0.987 158 E CA 0.783 57.169 56.400 -0.024 0.000 0.799 158 E CB -0.468 29.223 29.700 -0.014 0.000 0.752 158 E HN 0.268 nan 8.360 nan 0.000 0.449 159 L N 1.714 122.949 121.223 0.021 0.000 2.042 159 L HA -0.184 4.156 4.340 0.001 0.000 0.210 159 L C 2.163 179.021 176.870 -0.020 0.000 1.076 159 L CA 1.644 56.539 54.840 0.092 0.000 0.749 159 L CB -0.650 41.494 42.059 0.141 0.000 0.893 159 L HN 0.152 nan 8.230 nan 0.000 0.432 160 E N -1.126 119.045 120.200 -0.048 0.000 2.153 160 E HA -0.247 4.103 4.350 0.001 0.000 0.194 160 E C 1.689 178.185 176.600 -0.173 0.000 0.988 160 E CA 1.118 57.459 56.400 -0.098 0.000 0.811 160 E CB -0.013 29.636 29.700 -0.085 0.000 0.746 160 E HN 0.450 nan 8.360 nan 0.000 0.466 161 D N 0.728 121.018 120.400 -0.183 0.000 2.144 161 D HA -0.140 4.500 4.640 0.001 0.000 0.200 161 D C 1.395 177.484 176.300 -0.350 0.000 0.978 161 D CA 0.927 54.752 54.000 -0.292 0.000 0.833 161 D CB 0.012 40.690 40.800 -0.204 0.000 0.961 161 D HN 0.016 nan 8.370 nan 0.000 0.470 162 D N -0.384 119.905 120.400 -0.185 0.000 2.183 162 D HA -0.024 4.616 4.640 0.001 0.000 0.203 162 D C 1.869 177.982 176.300 -0.311 0.000 0.969 162 D CA 1.023 54.978 54.000 -0.076 0.000 0.842 162 D CB -0.175 40.554 40.800 -0.120 0.000 0.957 162 D HN 0.270 nan 8.370 nan 0.000 0.484 163 A N 0.504 122.959 122.820 -0.608 0.000 1.897 163 A HA -0.192 4.128 4.320 0.001 0.000 0.215 163 A C 2.068 179.527 177.584 -0.208 0.000 1.181 163 A CA 1.329 53.042 52.037 -0.540 0.000 0.620 163 A CB -0.853 17.929 19.000 -0.363 0.000 0.821 163 A HN 0.342 nan 8.150 nan 0.000 0.443 164 H N -1.160 117.722 119.070 -0.313 0.000 2.421 164 H HA -0.166 4.390 4.556 0.000 0.000 0.298 164 H C 1.830 176.943 175.328 -0.359 0.000 1.087 164 H CA 1.819 57.658 56.048 -0.347 0.000 1.330 164 H CB -0.156 29.352 29.762 -0.422 0.000 1.388 164 H HN 0.565 nan 8.280 nan 0.000 0.526 165 H N 0.599 119.525 119.070 -0.239 0.000 2.357 165 H HA -0.050 4.507 4.556 0.001 0.000 0.301 165 H C 2.762 177.883 175.328 -0.345 0.000 1.082 165 H CA 1.175 56.999 56.048 -0.374 0.000 1.342 165 H CB -0.158 29.456 29.762 -0.247 0.000 1.389 165 H HN 0.392 nan 8.280 nan 0.000 0.511 166 I N 0.691 121.282 120.570 0.035 0.000 2.286 166 I HA -0.239 3.931 4.170 0.001 0.000 0.248 166 I C 2.543 178.698 176.117 0.063 0.000 1.115 166 I CA 1.326 62.717 61.300 0.152 0.000 1.392 166 I CB -0.233 37.894 38.000 0.211 0.000 1.065 166 I HN 0.299 nan 8.210 nan 0.000 0.418 167 E N 0.525 120.689 120.200 -0.061 0.000 2.153 167 E HA -0.247 4.103 4.350 0.001 0.000 0.194 167 E C 2.032 178.620 176.600 -0.020 0.000 0.988 167 E CA 1.256 57.619 56.400 -0.062 0.000 0.811 167 E CB -0.052 29.569 29.700 -0.133 0.000 0.746 167 E HN 0.619 nan 8.360 nan 0.000 0.466 168 H N -1.855 117.048 119.070 -0.280 0.000 2.470 168 H HA -0.069 4.487 4.556 0.000 0.000 0.289 168 H C 1.379 176.581 175.328 -0.210 0.000 1.033 168 H CA 0.650 56.522 56.048 -0.294 0.000 1.331 168 H CB 0.304 29.816 29.762 -0.418 0.000 1.414 168 H HN 0.238 nan 8.280 nan 0.000 0.545 169 Y N 0.574 120.845 120.300 -0.047 0.000 2.314 169 Y HA -0.123 4.427 4.550 0.000 0.000 0.293 169 Y C 2.183 178.055 175.900 -0.047 0.000 1.129 169 Y CA 0.827 58.878 58.100 -0.081 0.000 1.201 169 Y CB -0.070 38.316 38.460 -0.125 0.000 0.999 169 Y HN 0.141 nan 8.280 nan 0.000 0.541 170 L N -0.783 120.518 121.223 0.131 0.000 2.418 170 L HA -0.018 4.322 4.340 0.001 0.000 0.218 170 L C 0.965 177.856 176.870 0.037 0.000 1.125 170 L CA 0.097 54.980 54.840 0.072 0.000 0.835 170 L CB -0.311 41.785 42.059 0.061 0.000 0.953 170 L HN 0.002 nan 8.230 nan 0.000 0.454 171 E N 1.789 122.000 120.200 0.019 0.000 2.458 171 E HA -0.095 4.255 4.350 0.001 0.000 0.264 171 E C -0.084 176.508 176.600 -0.013 0.000 1.097 171 E CA 0.266 56.660 56.400 -0.010 0.000 0.973 171 E CB 0.376 30.041 29.700 -0.057 0.000 0.963 171 E HN 0.200 nan 8.360 nan 0.000 0.451 172 D N 1.746 122.136 120.400 -0.017 0.000 2.631 172 D HA 0.168 4.808 4.640 0.001 0.000 0.227 172 D C -0.447 175.838 176.300 -0.024 0.000 1.146 172 D CA -0.236 53.756 54.000 -0.014 0.000 1.009 172 D CB 0.186 40.980 40.800 -0.009 0.000 1.057 172 D HN 0.071 nan 8.370 nan 0.000 0.509 173 D N -0.087 120.296 120.400 -0.029 0.000 2.599 173 D HA 0.587 5.228 4.640 0.001 0.000 0.252 173 D C -1.450 174.835 176.300 -0.026 0.000 1.232 173 D CA -0.248 53.732 54.000 -0.034 0.000 0.819 173 D CB 2.410 43.175 40.800 -0.058 0.000 1.401 173 D HN 0.200 nan 8.370 nan 0.000 0.429 174 T N 0.276 114.816 114.554 -0.023 0.000 2.774 174 T HA 0.236 4.586 4.350 0.001 0.000 0.325 174 T C -0.129 174.563 174.700 -0.014 0.000 1.753 174 T CA -0.485 61.607 62.100 -0.014 0.000 1.024 174 T CB 0.225 69.092 68.868 -0.003 0.000 1.628 174 T HN 0.248 nan 8.240 nan 0.000 0.497 175 L N 1.682 122.899 121.223 -0.009 0.000 2.416 175 L HA 0.328 4.668 4.340 0.001 0.000 0.216 175 L C 0.864 177.732 176.870 -0.003 0.000 1.098 175 L CA 0.094 54.929 54.840 -0.008 0.000 0.840 175 L CB 0.284 42.339 42.059 -0.006 0.000 0.981 175 L HN 0.447 nan 8.230 nan 0.000 0.462 176 V N 1.112 121.026 119.914 -0.000 0.000 2.599 176 V HA 0.006 4.126 4.120 0.001 0.000 0.300 176 V C 0.623 176.716 176.094 -0.000 0.000 1.034 176 V CA 0.283 62.584 62.300 0.002 0.000 1.115 176 V CB 0.563 32.389 31.823 0.005 0.000 0.934 176 V HN 0.404 nan 8.190 nan 0.000 0.485 177 T N 1.492 116.046 114.554 0.000 0.000 2.908 177 T HA 0.384 4.734 4.350 0.001 0.000 0.290 177 T C 0.469 175.169 174.700 0.000 0.000 1.034 177 T CA -0.660 61.439 62.100 -0.001 0.000 1.010 177 T CB 1.869 70.736 68.868 -0.002 0.000 1.068 177 T HN 0.399 nan 8.240 nan 0.000 0.481 178 Q N 1.998 121.798 119.800 -0.000 0.000 2.152 178 Q HA -0.001 4.340 4.340 0.001 0.000 0.206 178 Q C 2.117 178.118 176.000 0.001 0.000 0.985 178 Q CA 2.604 58.407 55.803 0.000 0.000 0.863 178 Q CB -1.163 27.575 28.738 -0.000 0.000 0.904 178 Q HN 0.997 nan 8.270 nan 0.000 0.422 179 G N 0.004 108.804 108.800 0.000 0.000 2.511 179 G HA2 -0.272 3.689 3.960 0.001 0.000 0.216 179 G HA3 -0.272 3.689 3.960 0.001 0.000 0.216 179 G C 1.488 176.388 174.900 0.001 0.000 1.218 179 G CA 1.504 46.604 45.100 0.000 0.000 0.788 179 G HN 0.580 nan 8.290 nan 0.000 0.560 180 A N 0.077 122.897 122.820 0.001 0.000 2.042 180 A HA 0.054 4.375 4.320 0.001 0.000 0.222 180 A C 1.530 179.116 177.584 0.003 0.000 1.167 180 A CA 0.711 52.749 52.037 0.002 0.000 0.649 180 A CB -0.381 18.621 19.000 0.003 0.000 0.809 180 A HN 0.292 nan 8.150 nan 0.000 0.457 181 L N 0.000 121.225 121.223 0.003 0.000 2.949 181 L HA 0.000 4.340 4.340 0.001 0.000 0.249 181 L CA 0.000 54.842 54.840 0.003 0.000 0.813 181 L CB 0.000 42.060 42.059 0.003 0.000 0.961 181 L HN 0.000 nan 8.230 nan 0.000 0.502