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 1g20_1_H DATA FIRST_RESID 2 DATA SEQUENCE MRQCAIYGKG GIGKSTTTQN LVAALAEMGK KVMIVGCDPK ADSTRLILHX DATA SEQUENCE XXXNTIMEMA AEAGTVEDLE LEDVLKAGYG GVKCVESGGP EPGVGCAGRG DATA SEQUENCE VITAINFLEE EGAYEDDLDF VFYDVXGDVV CGGFAMPIRE NKAQEIYIVC DATA SEQUENCE SGEMMAMYAA NNISKGIVKY ANSGSVRLGG LICNSRXXXR EDELIIALAN DATA SEQUENCE KLGTQMIHFV PRDNVVQRAE IRRMTVIEYD PKAKQADEYR ALARKVVDNK DATA SEQUENCE LLVIPNPITM DELEELLMEF 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 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.134 176.300 -0.277 0.000 1.140 2 M CA 0.000 55.167 55.300 -0.222 0.000 0.988 2 M CB 0.000 32.529 32.600 -0.118 0.000 1.302 3 R N 2.954 123.174 120.500 -0.468 0.000 2.295 3 R HA 0.564 4.904 4.340 0.000 0.000 0.324 3 R C -0.446 175.664 176.300 -0.317 0.000 0.968 3 R CA -0.555 55.305 56.100 -0.401 0.000 0.837 3 R CB 1.683 31.674 30.300 -0.516 0.000 1.133 3 R HN 0.557 nan 8.270 nan 0.000 0.450 4 Q N 2.443 122.115 119.800 -0.214 0.000 2.274 4 Q HA 0.345 4.685 4.340 0.000 0.000 0.256 4 Q C -0.741 175.186 176.000 -0.122 0.000 0.927 4 Q CA -0.380 55.308 55.803 -0.191 0.000 0.939 4 Q CB 1.685 30.349 28.738 -0.123 0.000 1.201 4 Q HN 0.582 nan 8.270 nan 0.000 0.426 5 C N 1.732 120.903 119.300 -0.214 0.000 2.498 5 C HA 0.851 5.311 4.460 0.000 0.000 0.316 5 C C -0.022 175.037 174.990 0.116 0.000 1.209 5 C CA -0.776 58.182 59.018 -0.100 0.000 1.518 5 C CB 1.210 28.762 27.740 -0.314 0.000 2.147 5 C HN 0.893 nan 8.230 nan 0.000 0.483 6 A N 3.185 126.139 122.820 0.223 0.000 2.340 6 A HA 0.904 5.224 4.320 0.000 0.000 0.331 6 A C -0.850 176.896 177.584 0.271 0.000 1.140 6 A CA -0.351 51.833 52.037 0.244 0.000 0.801 6 A CB 0.525 19.643 19.000 0.196 0.000 1.234 6 A HN 0.743 nan 8.150 nan 0.000 0.469 7 I N 2.220 122.875 120.570 0.141 0.000 2.411 7 I HA 0.335 4.505 4.170 0.000 0.000 0.284 7 I C -1.207 174.888 176.117 -0.036 0.000 1.012 7 I CA -0.205 61.191 61.300 0.160 0.000 1.119 7 I CB 0.316 38.409 38.000 0.155 0.000 1.261 7 I HN 0.609 nan 8.210 nan 0.000 0.448 8 Y N 3.484 123.837 120.300 0.089 0.000 2.567 8 Y HA 0.854 5.404 4.550 0.000 0.000 0.333 8 Y C 0.885 176.799 175.900 0.024 0.000 1.106 8 Y CA -0.430 57.693 58.100 0.038 0.000 1.157 8 Y CB 2.413 40.881 38.460 0.013 0.000 1.277 8 Y HN 0.690 nan 8.280 nan 0.000 0.490 9 G N 1.200 110.099 108.800 0.164 0.000 2.316 9 G HA2 0.223 4.183 3.960 0.000 0.000 0.296 9 G HA3 0.223 4.183 3.960 0.000 0.000 0.296 9 G C -1.983 172.932 174.900 0.026 0.000 1.399 9 G CA -1.135 44.011 45.100 0.077 0.000 0.833 9 G HN 0.235 nan 8.290 nan 0.000 0.565 10 K N 0.093 120.495 120.400 0.003 0.000 2.168 10 K HA 0.496 4.816 4.320 0.000 0.000 0.258 10 K C 1.709 178.296 176.600 -0.022 0.000 1.010 10 K CA 0.432 56.708 56.287 -0.019 0.000 0.929 10 K CB 1.028 33.518 32.500 -0.017 0.000 0.998 10 K HN 0.715 nan 8.250 nan 0.000 0.479 11 G N 1.676 110.457 108.800 -0.032 0.000 2.950 11 G HA2 -0.255 3.705 3.960 0.000 0.000 0.190 11 G HA3 -0.255 3.705 3.960 0.000 0.000 0.190 11 G C 0.745 175.628 174.900 -0.028 0.000 1.458 11 G CA 0.882 45.962 45.100 -0.034 0.000 0.800 11 G HN 0.671 nan 8.290 nan 0.000 0.685 12 G N 0.568 109.353 108.800 -0.024 0.000 3.100 12 G HA2 0.291 4.251 3.960 0.000 0.000 0.246 12 G HA3 0.291 4.251 3.960 0.000 0.000 0.246 12 G C 0.830 175.717 174.900 -0.022 0.000 0.898 12 G CA 0.537 45.624 45.100 -0.022 0.000 1.934 12 G HN 0.819 nan 8.290 nan 0.000 0.600 13 I N -3.812 116.743 120.570 -0.025 0.000 4.338 13 I HA 0.454 4.624 4.170 0.000 0.000 0.329 13 I C 1.132 177.231 176.117 -0.031 0.000 1.378 13 I CA -0.067 61.217 61.300 -0.027 0.000 1.170 13 I CB 0.443 38.428 38.000 -0.025 0.000 1.206 13 I HN 0.204 nan 8.210 nan 0.000 0.432 14 G N 3.049 111.830 108.800 -0.032 0.000 2.140 14 G HA2 -0.305 3.655 3.960 0.000 0.000 0.211 14 G HA3 -0.305 3.655 3.960 0.000 0.000 0.211 14 G C 0.790 175.666 174.900 -0.041 0.000 1.013 14 G CA 0.557 45.635 45.100 -0.037 0.000 0.705 14 G HN 0.569 nan 8.290 nan 0.000 0.508 15 K N 0.439 120.817 120.400 -0.037 0.000 2.001 15 K HA -0.124 4.196 4.320 0.000 0.000 0.214 15 K C 2.557 179.124 176.600 -0.055 0.000 1.050 15 K CA 2.250 58.516 56.287 -0.034 0.000 0.934 15 K CB -0.436 32.048 32.500 -0.026 0.000 0.718 15 K HN 0.329 nan 8.250 nan 0.000 0.443 16 S N 0.286 115.949 115.700 -0.061 0.000 2.368 16 S HA -0.123 4.347 4.470 0.000 0.000 0.225 16 S C 1.956 176.490 174.600 -0.110 0.000 1.030 16 S CA 1.831 59.985 58.200 -0.077 0.000 0.999 16 S CB -0.536 62.626 63.200 -0.065 0.000 0.844 16 S HN 0.498 nan 8.310 nan 0.000 0.459 17 T N 2.208 116.699 114.554 -0.105 0.000 2.684 17 T HA -0.128 4.222 4.350 0.000 0.000 0.267 17 T C 2.055 176.637 174.700 -0.196 0.000 1.036 17 T CA 1.901 63.918 62.100 -0.138 0.000 1.148 17 T CB -0.913 67.894 68.868 -0.100 0.000 0.863 17 T HN 0.459 nan 8.240 nan 0.000 0.436 18 T N 1.857 116.326 114.554 -0.143 0.000 2.788 18 T HA -0.117 4.233 4.350 0.000 0.000 0.268 18 T C 2.269 176.824 174.700 -0.241 0.000 1.044 18 T CA 1.635 63.644 62.100 -0.152 0.000 1.139 18 T CB -0.702 68.141 68.868 -0.041 0.000 0.867 18 T HN 0.435 nan 8.240 nan 0.000 0.454 19 T N 2.380 116.811 114.554 -0.206 0.000 2.701 19 T HA -0.115 4.235 4.350 0.000 0.000 0.263 19 T C 2.187 176.679 174.700 -0.347 0.000 1.040 19 T CA 1.168 63.113 62.100 -0.258 0.000 1.147 19 T CB -0.327 68.444 68.868 -0.162 0.000 0.865 19 T HN 0.489 nan 8.240 nan 0.000 0.426 20 Q N 0.896 120.523 119.800 -0.288 0.000 2.050 20 Q HA -0.078 4.262 4.340 0.000 0.000 0.202 20 Q C 2.458 178.225 176.000 -0.388 0.000 0.980 20 Q CA 1.011 56.638 55.803 -0.294 0.000 0.840 20 Q CB -0.224 28.376 28.738 -0.230 0.000 0.898 20 Q HN 0.445 nan 8.270 nan 0.000 0.424 21 N N 0.847 119.251 118.700 -0.493 0.000 2.149 21 N HA -0.163 4.577 4.740 0.000 0.000 0.188 21 N C 1.815 176.948 175.510 -0.628 0.000 1.019 21 N CA 0.880 53.500 53.050 -0.718 0.000 0.857 21 N CB -0.127 37.563 38.487 -1.329 0.000 0.997 21 N HN 0.249 nan 8.380 nan 0.000 0.426 22 L N 1.205 122.105 121.223 -0.538 0.000 1.994 22 L HA -0.131 4.209 4.340 0.000 0.000 0.208 22 L C 2.433 179.025 176.870 -0.463 0.000 1.071 22 L CA 1.223 55.793 54.840 -0.451 0.000 0.745 22 L CB -0.341 41.430 42.059 -0.481 0.000 0.892 22 L HN 0.030 nan 8.230 nan 0.000 0.431 23 V N -1.982 117.618 119.914 -0.522 0.000 2.626 23 V HA -0.128 3.992 4.120 0.000 0.000 0.252 23 V C 2.405 178.365 176.094 -0.224 0.000 1.067 23 V CA 1.465 63.512 62.300 -0.421 0.000 1.081 23 V CB -0.953 30.649 31.823 -0.367 0.000 0.686 23 V HN 0.421 nan 8.190 nan 0.000 0.468 24 A N 0.893 123.564 122.820 -0.249 0.000 1.877 24 A HA 0.043 4.363 4.320 0.000 0.000 0.216 24 A C 2.564 180.096 177.584 -0.087 0.000 1.186 24 A CA 2.447 54.370 52.037 -0.191 0.000 0.620 24 A CB -1.236 17.501 19.000 -0.438 0.000 0.822 24 A HN 1.046 nan 8.150 nan 0.000 0.443 25 A N -0.819 121.907 122.820 -0.158 0.000 1.933 25 A HA -0.002 4.318 4.320 0.000 0.000 0.218 25 A C 2.023 179.565 177.584 -0.070 0.000 1.175 25 A CA 1.717 53.702 52.037 -0.087 0.000 0.628 25 A CB -0.522 18.420 19.000 -0.097 0.000 0.814 25 A HN 0.392 nan 8.150 nan 0.000 0.444 26 L N -0.416 120.728 121.223 -0.133 0.000 2.056 26 L HA -0.096 4.244 4.340 0.000 0.000 0.207 26 L C 2.998 179.853 176.870 -0.025 0.000 1.078 26 L CA 1.890 56.656 54.840 -0.124 0.000 0.749 26 L CB -1.025 40.887 42.059 -0.244 0.000 0.901 26 L HN 0.386 nan 8.230 nan 0.000 0.433 27 A N -0.846 121.981 122.820 0.011 0.000 1.902 27 A HA -0.276 4.044 4.320 0.000 0.000 0.217 27 A C 2.345 179.968 177.584 0.065 0.000 1.181 27 A CA 1.830 53.904 52.037 0.062 0.000 0.623 27 A CB -0.649 18.421 19.000 0.116 0.000 0.818 27 A HN 0.512 nan 8.150 nan 0.000 0.443 28 E N -0.506 119.756 120.200 0.104 0.000 2.118 28 E HA -0.220 4.130 4.350 0.000 0.000 0.195 28 E C 1.926 178.553 176.600 0.045 0.000 0.992 28 E CA 1.516 57.971 56.400 0.091 0.000 0.804 28 E CB -0.218 29.553 29.700 0.119 0.000 0.741 28 E HN 0.680 nan 8.360 nan 0.000 0.458 29 M N -1.023 118.597 119.600 0.033 0.000 2.460 29 M HA 0.006 4.486 4.480 0.000 0.000 0.263 29 M C 1.245 177.566 176.300 0.036 0.000 1.071 29 M CA 1.193 56.510 55.300 0.028 0.000 1.096 29 M CB 0.488 33.099 32.600 0.019 0.000 1.408 29 M HN 0.391 nan 8.290 nan 0.000 0.463 30 G N 0.509 109.332 108.800 0.038 0.000 2.141 30 G HA2 -0.139 3.821 3.960 0.000 0.000 0.164 30 G HA3 -0.139 3.821 3.960 0.000 0.000 0.164 30 G C -0.327 174.612 174.900 0.064 0.000 1.009 30 G CA -0.570 44.554 45.100 0.041 0.000 0.677 30 G HN 0.213 nan 8.290 nan 0.000 0.508 31 K N 0.828 121.277 120.400 0.082 0.000 2.172 31 K HA 0.365 4.685 4.320 0.000 0.000 0.276 31 K C 0.391 177.071 176.600 0.134 0.000 1.013 31 K CA -0.419 55.953 56.287 0.142 0.000 0.913 31 K CB 1.280 33.885 32.500 0.175 0.000 1.055 31 K HN 0.274 nan 8.250 nan 0.000 0.461 32 K N 2.410 122.899 120.400 0.149 0.000 2.250 32 K HA 0.216 4.536 4.320 0.000 0.000 0.285 32 K C -0.290 176.411 176.600 0.168 0.000 1.097 32 K CA -0.322 56.037 56.287 0.119 0.000 0.913 32 K CB 0.572 33.123 32.500 0.085 0.000 1.179 32 K HN 0.209 nan 8.250 nan 0.000 0.462 33 V N 3.768 123.774 119.914 0.153 0.000 2.769 33 V HA 0.482 4.602 4.120 0.000 0.000 0.312 33 V C -0.173 176.000 176.094 0.132 0.000 1.058 33 V CA -1.017 61.398 62.300 0.191 0.000 0.952 33 V CB 1.834 33.760 31.823 0.172 0.000 1.019 33 V HN 0.743 nan 8.190 nan 0.000 0.445 34 M N 4.315 124.002 119.600 0.144 0.000 2.263 34 M HA 0.611 5.091 4.480 0.000 0.000 0.295 34 M C -1.939 174.412 176.300 0.085 0.000 1.028 34 M CA -0.425 54.928 55.300 0.089 0.000 0.921 34 M CB 1.666 34.312 32.600 0.078 0.000 1.601 34 M HN 0.566 nan 8.290 nan 0.000 0.440 35 I N 5.084 125.686 120.570 0.052 0.000 2.354 35 I HA 0.409 4.579 4.170 0.000 0.000 0.292 35 I C -0.883 175.240 176.117 0.009 0.000 0.989 35 I CA -0.907 60.417 61.300 0.040 0.000 1.188 35 I CB 1.926 39.930 38.000 0.007 0.000 1.342 35 I HN 0.400 nan 8.210 nan 0.000 0.457 36 V N 5.659 125.561 119.914 -0.020 0.000 2.350 36 V HA 0.376 4.496 4.120 0.000 0.000 0.285 36 V C 0.687 176.827 176.094 0.075 0.000 1.014 36 V CA -0.694 61.613 62.300 0.012 0.000 0.831 36 V CB 1.257 33.042 31.823 -0.064 0.000 1.000 36 V HN 0.895 nan 8.190 nan 0.000 0.433 37 G N 2.700 111.539 108.800 0.065 0.000 2.354 37 G HA2 0.327 4.287 3.960 0.000 0.000 0.266 37 G HA3 0.327 4.287 3.960 0.000 0.000 0.266 37 G C 0.264 175.221 174.900 0.096 0.000 1.242 37 G CA -0.055 45.083 45.100 0.064 0.000 0.923 37 G HN 0.873 nan 8.290 nan 0.000 0.476 38 C N 2.439 121.802 119.300 0.106 0.000 3.245 38 C HA 0.260 4.720 4.460 0.000 0.000 0.254 38 C C 0.018 175.114 174.990 0.177 0.000 1.931 38 C CA -0.874 58.230 59.018 0.143 0.000 1.726 38 C CB -0.555 27.280 27.740 0.157 0.000 3.348 38 C HN 0.706 nan 8.230 nan 0.000 0.458 39 D N 1.226 121.688 120.400 0.104 0.000 2.446 39 D HA 0.311 4.951 4.640 0.000 0.000 0.251 39 D C -1.683 174.650 176.300 0.056 0.000 1.137 39 D CA -1.623 52.415 54.000 0.062 0.000 0.890 39 D CB 1.653 42.447 40.800 -0.010 0.000 1.071 39 D HN -0.060 nan 8.370 nan 0.000 0.528 40 P HA -0.127 nan 4.420 nan 0.000 0.218 40 P C 0.120 177.431 177.300 0.019 0.000 1.146 40 P CA 1.220 64.363 63.100 0.073 0.000 0.820 40 P CB 0.254 32.026 31.700 0.120 0.000 0.778 41 K N -1.523 118.870 120.400 -0.013 0.000 2.570 41 K HA 0.525 4.845 4.320 0.000 0.000 0.210 41 K C 0.198 176.783 176.600 -0.026 0.000 1.048 41 K CA -0.275 55.998 56.287 -0.024 0.000 1.167 41 K CB 0.668 33.142 32.500 -0.044 0.000 0.892 41 K HN 0.025 nan 8.250 nan 0.000 0.480 42 A N 0.765 123.574 122.820 -0.019 0.000 2.601 42 A HA 0.336 4.656 4.320 0.000 0.000 0.291 42 A C -2.008 175.564 177.584 -0.021 0.000 1.075 42 A CA -0.847 51.175 52.037 -0.025 0.000 0.671 42 A CB 1.303 20.282 19.000 -0.034 0.000 1.277 42 A HN 0.170 nan 8.150 nan 0.000 0.417 43 D N 0.093 120.475 120.400 -0.030 0.000 2.329 43 D HA 0.560 5.200 4.640 0.000 0.000 0.232 43 D C 0.638 176.914 176.300 -0.039 0.000 1.088 43 D CA 0.059 54.042 54.000 -0.029 0.000 0.835 43 D CB 1.170 41.951 40.800 -0.032 0.000 1.078 43 D HN 0.264 nan 8.370 nan 0.000 0.495 44 S N 1.288 116.969 115.700 -0.031 0.000 2.558 44 S HA -0.022 4.448 4.470 0.000 0.000 0.217 44 S C 1.423 175.992 174.600 -0.051 0.000 0.975 44 S CA 0.457 58.634 58.200 -0.039 0.000 0.912 44 S CB 0.247 63.437 63.200 -0.016 0.000 0.776 44 S HN 0.725 nan 8.310 nan 0.000 0.526 45 T N -1.793 112.732 114.554 -0.049 0.000 3.087 45 T HA 0.302 4.652 4.350 0.000 0.000 0.283 45 T C 1.214 175.872 174.700 -0.070 0.000 0.956 45 T CA -0.465 61.599 62.100 -0.059 0.000 0.894 45 T CB 0.032 68.874 68.868 -0.043 0.000 1.160 45 T HN 0.123 nan 8.240 nan 0.000 0.532 46 R N 0.447 120.910 120.500 -0.063 0.000 2.103 46 R HA -0.024 4.316 4.340 0.000 0.000 0.242 46 R C 1.566 177.824 176.300 -0.070 0.000 1.142 46 R CA 1.438 57.503 56.100 -0.058 0.000 0.960 46 R CB -0.434 29.837 30.300 -0.049 0.000 0.858 46 R HN 0.286 nan 8.270 nan 0.000 0.439 47 L N 0.431 121.599 121.223 -0.091 0.000 2.109 47 L HA -0.109 4.231 4.340 0.000 0.000 0.207 47 L C 2.150 178.953 176.870 -0.112 0.000 1.086 47 L CA 1.230 56.007 54.840 -0.107 0.000 0.760 47 L CB -0.401 41.571 42.059 -0.146 0.000 0.910 47 L HN 0.234 nan 8.230 nan 0.000 0.437 48 I N -1.114 119.384 120.570 -0.120 0.000 2.617 48 I HA -0.078 4.092 4.170 0.000 0.000 0.256 48 I C 1.077 177.097 176.117 -0.162 0.000 1.167 48 I CA 0.429 61.668 61.300 -0.101 0.000 1.469 48 I CB -0.432 37.516 38.000 -0.087 0.000 1.098 48 I HN 0.085 nan 8.210 nan 0.000 0.436 49 L N -0.054 121.054 121.223 -0.193 0.000 2.488 49 L HA 0.264 4.604 4.340 0.000 0.000 0.249 49 L C -0.001 176.698 176.870 -0.285 0.000 1.151 49 L CA 0.102 54.746 54.840 -0.327 0.000 0.806 49 L CB 0.484 42.447 42.059 -0.160 0.000 1.261 49 L HN 0.329 nan 8.230 nan 0.000 0.484 56 T N -2.028 112.505 114.554 -0.034 0.000 2.813 56 T HA 0.441 4.792 4.350 0.000 0.000 0.297 56 T C 1.872 176.525 174.700 -0.078 0.000 1.036 56 T CA -0.587 61.488 62.100 -0.042 0.000 1.044 56 T CB 1.106 69.956 68.868 -0.030 0.000 0.993 56 T HN 0.142 nan 8.240 nan 0.000 0.535 57 I N 0.502 121.013 120.570 -0.099 0.000 2.208 57 I HA -0.177 3.993 4.170 0.000 0.000 0.245 57 I C 2.583 178.587 176.117 -0.188 0.000 1.097 57 I CA 1.341 62.523 61.300 -0.197 0.000 1.363 57 I CB -0.354 37.524 38.000 -0.203 0.000 1.051 57 I HN 0.586 nan 8.210 nan 0.000 0.413 58 M N 0.019 119.550 119.600 -0.115 0.000 2.229 58 M HA -0.145 4.335 4.480 0.000 0.000 0.264 58 M C 2.059 178.312 176.300 -0.080 0.000 1.063 58 M CA 1.560 56.806 55.300 -0.091 0.000 1.114 58 M CB -1.099 31.468 32.600 -0.055 0.000 1.387 58 M HN 0.249 nan 8.290 nan 0.000 0.420 59 E N -0.120 120.039 120.200 -0.069 0.000 2.005 59 E HA -0.181 4.169 4.350 0.000 0.000 0.198 59 E C 1.971 178.531 176.600 -0.067 0.000 1.010 59 E CA 1.200 57.567 56.400 -0.055 0.000 0.825 59 E CB -0.102 29.572 29.700 -0.044 0.000 0.769 59 E HN 0.288 nan 8.360 nan 0.000 0.456 60 M N 0.298 119.847 119.600 -0.085 0.000 2.337 60 M HA -0.160 4.320 4.480 0.000 0.000 0.261 60 M C 2.216 178.450 176.300 -0.110 0.000 1.067 60 M CA 1.038 56.283 55.300 -0.092 0.000 1.074 60 M CB -1.013 31.521 32.600 -0.111 0.000 1.395 60 M HN 0.156 nan 8.290 nan 0.000 0.431 61 A N 0.016 122.756 122.820 -0.133 0.000 1.872 61 A HA 0.067 4.387 4.320 0.000 0.000 0.214 61 A C 2.449 179.990 177.584 -0.073 0.000 1.187 61 A CA 1.839 53.800 52.037 -0.127 0.000 0.614 61 A CB -0.814 18.102 19.000 -0.140 0.000 0.826 61 A HN 0.452 nan 8.150 nan 0.000 0.442 62 A N -0.330 122.454 122.820 -0.060 0.000 1.858 62 A HA -0.200 4.120 4.320 0.000 0.000 0.216 62 A C 2.028 179.593 177.584 -0.032 0.000 1.190 62 A CA 1.803 53.817 52.037 -0.039 0.000 0.617 62 A CB -0.648 18.332 19.000 -0.033 0.000 0.827 62 A HN 0.629 nan 8.150 nan 0.000 0.443 63 E N -0.428 119.752 120.200 -0.034 0.000 2.265 63 E HA -0.086 4.264 4.350 0.000 0.000 0.196 63 E C 1.641 178.227 176.600 -0.023 0.000 0.996 63 E CA 0.843 57.227 56.400 -0.026 0.000 0.832 63 E CB -0.152 29.533 29.700 -0.026 0.000 0.756 63 E HN 0.555 nan 8.360 nan 0.000 0.491 64 A N -0.623 122.179 122.820 -0.029 0.000 2.308 64 A HA 0.398 4.718 4.320 0.000 0.000 0.217 64 A C 1.425 179.000 177.584 -0.016 0.000 1.216 64 A CA 0.933 52.958 52.037 -0.021 0.000 0.864 64 A CB 0.234 19.218 19.000 -0.026 0.000 0.902 64 A HN 0.444 nan 8.150 nan 0.000 0.499 65 G N -0.723 108.065 108.800 -0.019 0.000 4.244 65 G HA2 -0.133 3.827 3.960 0.000 0.000 0.222 65 G HA3 -0.133 3.827 3.960 0.000 0.000 0.222 65 G C 0.587 175.477 174.900 -0.016 0.000 1.665 65 G CA 0.565 45.657 45.100 -0.013 0.000 1.315 65 G HN 1.750 nan 8.290 nan 0.000 0.637 66 T N -2.393 112.154 114.554 -0.012 0.000 2.865 66 T HA 0.654 5.005 4.350 0.000 0.000 0.294 66 T C 1.155 175.848 174.700 -0.011 0.000 1.119 66 T CA 0.560 62.654 62.100 -0.010 0.000 1.007 66 T CB 1.767 70.637 68.868 0.004 0.000 1.225 66 T HN 0.996 nan 8.240 nan 0.000 0.515 67 V N 1.173 121.082 119.914 -0.009 0.000 2.568 67 V HA -0.122 3.998 4.120 0.000 0.000 0.253 67 V C 2.499 178.665 176.094 0.119 0.000 1.072 67 V CA 2.104 64.405 62.300 0.003 0.000 1.084 67 V CB -1.210 30.640 31.823 0.046 0.000 0.676 67 V HN 0.873 nan 8.190 nan 0.000 0.469 68 E N 0.164 120.418 120.200 0.090 0.000 2.153 68 E HA -0.161 4.189 4.350 0.000 0.000 0.194 68 E C 1.680 178.333 176.600 0.088 0.000 0.988 68 E CA 1.171 57.627 56.400 0.093 0.000 0.811 68 E CB -0.335 29.396 29.700 0.051 0.000 0.746 68 E HN 0.569 nan 8.360 nan 0.000 0.466 69 D N -0.347 120.089 120.400 0.060 0.000 2.340 69 D HA 0.056 4.696 4.640 0.000 0.000 0.220 69 D C 0.281 176.616 176.300 0.059 0.000 1.039 69 D CA 0.044 54.072 54.000 0.047 0.000 0.866 69 D CB 0.151 40.964 40.800 0.021 0.000 0.913 69 D HN 0.148 nan 8.370 nan 0.000 0.523 70 L N 0.927 122.204 121.223 0.089 0.000 2.439 70 L HA 0.138 4.478 4.340 0.000 0.000 0.269 70 L C 0.341 177.350 176.870 0.232 0.000 1.179 70 L CA -0.092 54.794 54.840 0.077 0.000 0.828 70 L CB 0.990 42.954 42.059 -0.158 0.000 1.106 70 L HN -0.193 nan 8.230 nan 0.000 0.467 71 E N 1.761 122.067 120.200 0.176 0.000 2.171 71 E HA 0.145 4.495 4.350 0.000 0.000 0.271 71 E C 0.287 177.051 176.600 0.273 0.000 0.916 71 E CA -0.603 55.911 56.400 0.190 0.000 0.774 71 E CB 1.689 31.441 29.700 0.088 0.000 1.128 71 E HN 0.421 nan 8.360 nan 0.000 0.403 72 L N 3.901 125.292 121.223 0.281 0.000 2.043 72 L HA -0.169 4.171 4.340 0.000 0.000 0.212 72 L C 1.231 178.189 176.870 0.148 0.000 1.075 72 L CA 2.041 57.032 54.840 0.252 0.000 0.752 72 L CB -0.309 41.771 42.059 0.036 0.000 0.891 72 L HN 0.636 nan 8.230 nan 0.000 0.432 73 E N -0.233 120.018 120.200 0.086 0.000 2.204 73 E HA -0.170 4.180 4.350 0.000 0.000 0.195 73 E C 1.861 178.489 176.600 0.047 0.000 0.990 73 E CA 1.044 57.476 56.400 0.054 0.000 0.821 73 E CB -0.368 29.353 29.700 0.035 0.000 0.750 73 E HN 0.540 nan 8.360 nan 0.000 0.477 74 D N -0.860 119.570 120.400 0.050 0.000 2.264 74 D HA -0.077 4.564 4.640 0.000 0.000 0.208 74 D C 1.497 177.802 176.300 0.009 0.000 0.966 74 D CA 0.464 54.478 54.000 0.023 0.000 0.864 74 D CB 0.236 41.043 40.800 0.012 0.000 0.933 74 D HN 0.060 nan 8.370 nan 0.000 0.499 75 V N -0.024 119.902 119.914 0.020 0.000 3.643 75 V HA 0.179 4.299 4.120 0.000 0.000 0.280 75 V C 0.467 176.575 176.094 0.023 0.000 1.351 75 V CA 0.027 62.328 62.300 0.000 0.000 1.073 75 V CB 0.250 32.050 31.823 -0.040 0.000 0.863 75 V HN -0.022 nan 8.190 nan 0.000 0.436 76 L N 1.439 122.686 121.223 0.040 0.000 2.357 76 L HA 0.499 4.839 4.340 0.000 0.000 0.273 76 L C -0.172 176.713 176.870 0.024 0.000 1.080 76 L CA 0.044 54.906 54.840 0.037 0.000 0.803 76 L CB 1.233 43.319 42.059 0.044 0.000 1.174 76 L HN 0.039 nan 8.230 nan 0.000 0.443 77 K N 2.079 122.490 120.400 0.018 0.000 2.588 77 K HA 0.573 4.893 4.320 0.000 0.000 0.250 77 K C -1.186 175.416 176.600 0.004 0.000 0.972 77 K CA -0.504 55.791 56.287 0.013 0.000 0.821 77 K CB 1.835 34.339 32.500 0.006 0.000 1.249 77 K HN 0.649 nan 8.250 nan 0.000 0.442 78 A N 2.381 125.210 122.820 0.015 0.000 2.371 78 A HA 0.696 5.016 4.320 0.000 0.000 0.257 78 A C 0.291 177.866 177.584 -0.015 0.000 1.089 78 A CA 0.496 52.540 52.037 0.011 0.000 0.794 78 A CB 0.822 19.838 19.000 0.027 0.000 1.029 78 A HN 0.884 nan 8.150 nan 0.000 0.488 79 G N -0.885 107.889 108.800 -0.043 0.000 3.291 79 G HA2 0.431 4.391 3.960 0.000 0.000 0.173 79 G HA3 0.431 4.391 3.960 0.000 0.000 0.173 79 G C -0.675 174.226 174.900 0.002 0.000 1.099 79 G CA -0.444 44.565 45.100 -0.152 0.000 0.794 79 G HN 0.799 nan 8.290 nan 0.000 0.651 80 Y N 1.454 121.699 120.300 -0.093 0.000 2.717 80 Y HA 0.325 4.875 4.550 0.000 0.000 0.330 80 Y C 1.414 177.311 175.900 -0.006 0.000 1.217 80 Y CA 1.262 59.362 58.100 -0.000 0.000 1.506 80 Y CB 0.558 39.004 38.460 -0.023 0.000 1.268 80 Y HN 1.362 nan 8.280 nan 0.000 0.561 81 G N 3.306 111.705 108.800 -0.667 0.000 2.180 81 G HA2 -0.163 3.797 3.960 0.000 0.000 0.263 81 G HA3 -0.163 3.797 3.960 0.000 0.000 0.263 81 G C 0.961 175.786 174.900 -0.125 0.000 0.989 81 G CA 0.786 45.643 45.100 -0.404 0.000 0.692 81 G HN 2.202 nan 8.290 nan 0.000 0.526 82 G N -2.538 106.217 108.800 -0.075 0.000 2.137 82 G HA2 0.013 3.973 3.960 0.000 0.000 0.237 82 G HA3 0.013 3.973 3.960 0.000 0.000 0.237 82 G C 0.343 175.249 174.900 0.010 0.000 1.002 82 G CA 0.435 45.523 45.100 -0.020 0.000 0.702 82 G HN 1.593 nan 8.290 nan 0.000 0.515 83 V N 0.848 120.775 119.914 0.023 0.000 2.555 83 V HA 0.269 4.389 4.120 0.000 0.000 0.286 83 V C 0.969 177.076 176.094 0.021 0.000 1.044 83 V CA 0.096 62.417 62.300 0.035 0.000 1.026 83 V CB 1.268 33.117 31.823 0.043 0.000 0.981 83 V HN 0.340 nan 8.190 nan 0.000 0.480 84 K N 3.837 124.256 120.400 0.032 0.000 2.234 84 K HA 0.498 4.818 4.320 0.000 0.000 0.282 84 K C -0.875 175.739 176.600 0.023 0.000 1.039 84 K CA -0.353 55.951 56.287 0.028 0.000 0.928 84 K CB 0.892 33.417 32.500 0.041 0.000 1.039 84 K HN 0.671 nan 8.250 nan 0.000 0.470 85 C N 2.701 122.007 119.300 0.010 0.000 2.455 85 C HA 0.631 5.092 4.460 0.000 0.000 0.320 85 C C -0.380 174.619 174.990 0.015 0.000 1.226 85 C CA -0.910 58.110 59.018 0.004 0.000 1.569 85 C CB 0.875 28.602 27.740 -0.021 0.000 2.200 85 C HN 0.499 nan 8.230 nan 0.000 0.491 86 V N 2.076 122.004 119.914 0.024 0.000 2.760 86 V HA 0.552 4.672 4.120 0.000 0.000 0.309 86 V C -0.796 175.317 176.094 0.031 0.000 1.077 86 V CA -0.394 61.926 62.300 0.034 0.000 0.910 86 V CB 1.997 33.858 31.823 0.063 0.000 1.008 86 V HN 0.827 nan 8.190 nan 0.000 0.424 87 E N 1.592 121.803 120.200 0.019 0.000 2.158 87 E HA 0.465 4.815 4.350 0.000 0.000 0.271 87 E C 0.992 177.602 176.600 0.017 0.000 0.911 87 E CA 0.182 56.594 56.400 0.019 0.000 0.767 87 E CB 2.073 31.776 29.700 0.005 0.000 1.120 87 E HN 0.754 nan 8.360 nan 0.000 0.405 88 S N 3.103 118.825 115.700 0.036 0.000 2.368 88 S HA 0.119 4.589 4.470 0.000 0.000 0.225 88 S C 1.140 175.737 174.600 -0.005 0.000 1.030 88 S CA 0.596 58.811 58.200 0.026 0.000 0.999 88 S CB -0.843 62.385 63.200 0.046 0.000 0.844 88 S HN 1.080 nan 8.310 nan 0.000 0.459 89 G N -0.751 108.053 108.800 0.006 0.000 2.712 89 G HA2 0.440 4.400 3.960 0.000 0.000 0.683 89 G HA3 0.440 4.400 3.960 0.000 0.000 0.683 89 G C -0.115 174.787 174.900 0.005 0.000 1.320 89 G CA -0.570 44.528 45.100 -0.003 0.000 0.847 89 G HN 1.753 nan 8.290 nan 0.000 0.553 90 G N -0.653 108.150 108.800 0.004 0.000 2.430 90 G HA2 0.910 4.870 3.960 0.000 0.000 0.300 90 G HA3 0.910 4.870 3.960 0.000 0.000 0.300 90 G C -2.656 172.250 174.900 0.010 0.000 1.330 90 G CA 0.503 45.610 45.100 0.011 0.000 0.813 90 G HN 1.186 nan 8.290 nan 0.000 0.487 91 P HA 0.383 nan 4.420 nan 0.000 0.279 91 P C -0.437 176.872 177.300 0.016 0.000 1.282 91 P CA -0.254 62.853 63.100 0.013 0.000 0.788 91 P CB 1.076 32.786 31.700 0.016 0.000 1.139 92 E N -0.005 120.202 120.200 0.011 0.000 2.345 92 E HA 0.259 4.610 4.350 0.000 0.000 0.259 92 E C -2.093 174.516 176.600 0.015 0.000 1.117 92 E CA -1.685 54.721 56.400 0.010 0.000 0.913 92 E CB -0.574 29.130 29.700 0.006 0.000 1.057 92 E HN 0.341 nan 8.360 nan 0.000 0.432 93 P HA -0.014 nan 4.420 nan 0.000 0.263 93 P C 0.308 177.617 177.300 0.014 0.000 1.195 93 P CA 1.020 64.129 63.100 0.014 0.000 0.762 93 P CB 0.306 32.011 31.700 0.009 0.000 0.799 94 G N 1.030 109.840 108.800 0.017 0.000 2.157 94 G HA2 -0.150 3.810 3.960 0.000 0.000 0.248 94 G HA3 -0.150 3.810 3.960 0.000 0.000 0.248 94 G C -0.074 174.836 174.900 0.017 0.000 0.979 94 G CA 0.018 45.127 45.100 0.016 0.000 0.650 94 G HN 0.690 nan 8.290 nan 0.000 0.529 95 V N -1.212 118.713 119.914 0.019 0.000 3.202 95 V HA 0.896 5.017 4.120 0.000 0.000 0.306 95 V C 1.168 177.273 176.094 0.019 0.000 1.283 95 V CA 1.188 63.498 62.300 0.016 0.000 1.065 95 V CB 1.538 33.368 31.823 0.011 0.000 1.079 95 V HN 2.340 nan 8.190 nan 0.000 0.448 96 G N 1.025 109.834 108.800 0.015 0.000 2.641 96 G HA2 -0.210 3.750 3.960 0.000 0.000 0.254 96 G HA3 -0.210 3.750 3.960 0.000 0.000 0.254 96 G C -0.035 174.877 174.900 0.020 0.000 1.315 96 G CA 0.214 45.322 45.100 0.013 0.000 0.907 96 G HN 2.093 nan 8.290 nan 0.000 0.572 97 C N 0.228 119.537 119.300 0.014 0.000 2.654 97 C HA 0.786 5.246 4.460 0.000 0.000 0.315 97 C C 1.681 176.671 174.990 0.001 0.000 1.054 97 C CA 0.385 59.412 59.018 0.015 0.000 1.419 97 C CB 0.088 27.828 27.740 -0.000 0.000 1.889 97 C HN 2.009 nan 8.230 nan 0.000 0.447 98 A N 4.050 126.895 122.820 0.043 0.000 1.933 98 A HA 0.096 4.416 4.320 0.000 0.000 0.218 98 A C 2.176 179.661 177.584 -0.166 0.000 1.175 98 A CA 2.294 54.354 52.037 0.038 0.000 0.628 98 A CB -0.951 18.186 19.000 0.228 0.000 0.814 98 A HN 1.406 nan 8.150 nan 0.000 0.444 99 G N -0.154 108.498 108.800 -0.248 0.000 2.514 99 G HA2 -0.346 3.614 3.960 0.000 0.000 0.217 99 G HA3 -0.346 3.614 3.960 0.000 0.000 0.217 99 G C 1.683 176.381 174.900 -0.337 0.000 1.198 99 G CA 1.440 46.217 45.100 -0.539 0.000 0.780 99 G HN 0.528 nan 8.290 nan 0.000 0.565 100 R N 1.123 121.523 120.500 -0.167 0.000 2.159 100 R HA 0.016 4.356 4.340 0.000 0.000 0.237 100 R C 2.588 178.828 176.300 -0.101 0.000 1.131 100 R CA 1.682 57.718 56.100 -0.108 0.000 0.982 100 R CB -1.050 29.215 30.300 -0.058 0.000 0.868 100 R HN 0.298 nan 8.270 nan 0.000 0.453 101 G N -0.693 108.042 108.800 -0.109 0.000 2.418 101 G HA2 -0.202 3.758 3.960 0.000 0.000 0.217 101 G HA3 -0.202 3.758 3.960 0.000 0.000 0.217 101 G C 1.394 176.247 174.900 -0.078 0.000 1.158 101 G CA 0.946 46.001 45.100 -0.076 0.000 0.771 101 G HN 0.240 nan 8.290 nan 0.000 0.545 102 V N 1.258 121.085 119.914 -0.145 0.000 2.295 102 V HA -0.156 3.965 4.120 0.000 0.000 0.246 102 V C 2.802 178.857 176.094 -0.064 0.000 1.049 102 V CA 1.576 63.810 62.300 -0.111 0.000 1.024 102 V CB -0.460 31.221 31.823 -0.237 0.000 0.648 102 V HN 0.393 nan 8.190 nan 0.000 0.447 103 I N 0.142 120.651 120.570 -0.101 0.000 2.118 103 I HA -0.309 3.861 4.170 0.000 0.000 0.241 103 I C 2.579 178.694 176.117 -0.003 0.000 1.070 103 I CA 2.189 63.458 61.300 -0.053 0.000 1.327 103 I CB -0.845 37.117 38.000 -0.064 0.000 1.034 103 I HN 0.326 nan 8.210 nan 0.000 0.405 104 T N 0.697 115.246 114.554 -0.008 0.000 2.720 104 T HA -0.176 4.174 4.350 0.000 0.000 0.268 104 T C 2.024 176.763 174.700 0.065 0.000 1.037 104 T CA 1.532 63.645 62.100 0.022 0.000 1.144 104 T CB -0.360 68.506 68.868 -0.004 0.000 0.864 104 T HN 0.508 nan 8.240 nan 0.000 0.444 105 A N 1.510 124.360 122.820 0.049 0.000 1.898 105 A HA -0.026 4.294 4.320 0.000 0.000 0.216 105 A C 2.219 179.909 177.584 0.176 0.000 1.181 105 A CA 1.067 53.160 52.037 0.093 0.000 0.620 105 A CB -0.567 18.469 19.000 0.059 0.000 0.819 105 A HN 0.403 nan 8.150 nan 0.000 0.442 106 I N 0.586 121.247 120.570 0.152 0.000 2.252 106 I HA -0.177 3.993 4.170 0.000 0.000 0.245 106 I C 1.889 178.093 176.117 0.145 0.000 1.102 106 I CA 1.146 62.569 61.300 0.205 0.000 1.385 106 I CB -1.715 36.387 38.000 0.170 0.000 1.064 106 I HN 0.298 nan 8.210 nan 0.000 0.414 107 N N 0.896 119.660 118.700 0.107 0.000 2.166 107 N HA -0.213 4.527 4.740 0.000 0.000 0.186 107 N C 1.854 177.404 175.510 0.067 0.000 1.019 107 N CA 1.128 54.221 53.050 0.072 0.000 0.856 107 N CB -0.513 38.011 38.487 0.061 0.000 0.993 107 N HN 0.317 nan 8.380 nan 0.000 0.426 108 F N 1.760 121.694 119.950 -0.028 0.000 2.075 108 F HA -0.057 4.470 4.527 0.000 0.000 0.297 108 F C 2.103 177.846 175.800 -0.095 0.000 1.113 108 F CA 1.111 59.082 58.000 -0.048 0.000 1.218 108 F CB -0.432 38.547 39.000 -0.036 0.000 0.984 108 F HN -0.077 nan 8.300 nan 0.000 0.472 109 L N 0.085 121.282 121.223 -0.044 0.000 2.127 109 L HA -0.195 4.145 4.340 0.000 0.000 0.211 109 L C 2.531 179.083 176.870 -0.530 0.000 1.089 109 L CA 1.127 55.772 54.840 -0.325 0.000 0.757 109 L CB -0.803 41.103 42.059 -0.256 0.000 0.899 109 L HN 0.183 nan 8.230 nan 0.000 0.434 110 E N 0.336 120.351 120.200 -0.308 0.000 2.017 110 E HA -0.218 4.132 4.350 0.000 0.000 0.193 110 E C 2.144 178.618 176.600 -0.210 0.000 0.997 110 E CA 1.336 57.614 56.400 -0.204 0.000 0.804 110 E CB -0.107 29.576 29.700 -0.028 0.000 0.757 110 E HN 0.407 nan 8.360 nan 0.000 0.448 111 E N 0.679 120.757 120.200 -0.203 0.000 2.150 111 E HA -0.114 4.236 4.350 0.000 0.000 0.193 111 E C 1.729 178.163 176.600 -0.277 0.000 0.985 111 E CA 0.662 56.945 56.400 -0.195 0.000 0.814 111 E CB 0.033 29.646 29.700 -0.145 0.000 0.752 111 E HN 0.147 nan 8.360 nan 0.000 0.466 112 E N -0.692 119.232 120.200 -0.460 0.000 2.481 112 E HA 0.060 4.410 4.350 0.000 0.000 0.195 112 E C 0.729 177.138 176.600 -0.319 0.000 1.047 112 E CA 0.688 56.804 56.400 -0.473 0.000 0.867 112 E CB 0.229 29.424 29.700 -0.840 0.000 0.858 112 E HN 0.280 nan 8.360 nan 0.000 0.513 113 G N 1.301 109.922 108.800 -0.299 0.000 2.256 113 G HA2 -0.314 3.646 3.960 0.000 0.000 0.272 113 G HA3 -0.314 3.646 3.960 0.000 0.000 0.272 113 G C 0.994 175.765 174.900 -0.214 0.000 1.076 113 G CA 0.536 45.507 45.100 -0.216 0.000 0.882 113 G HN 0.405 nan 8.290 nan 0.000 0.497 114 A N -0.829 121.787 122.820 -0.339 0.000 1.968 114 A HA 0.254 4.575 4.320 0.000 0.000 0.217 114 A C 1.820 179.348 177.584 -0.094 0.000 1.169 114 A CA 1.994 53.884 52.037 -0.244 0.000 0.638 114 A CB -0.271 18.555 19.000 -0.291 0.000 0.812 114 A HN 0.726 nan 8.150 nan 0.000 0.446 115 Y N -0.525 119.755 120.300 -0.034 0.000 2.546 115 Y HA 0.129 4.679 4.550 0.000 0.000 0.287 115 Y C 2.110 177.991 175.900 -0.032 0.000 1.158 115 Y CA 0.604 58.685 58.100 -0.032 0.000 1.307 115 Y CB -0.421 38.027 38.460 -0.021 0.000 1.036 115 Y HN 0.410 nan 8.280 nan 0.000 0.532 116 E N 1.063 121.307 120.200 0.074 0.000 2.112 116 E HA -0.075 4.275 4.350 0.000 0.000 0.190 116 E C 0.434 177.045 176.600 0.019 0.000 0.979 116 E CA 0.559 56.979 56.400 0.033 0.000 0.814 116 E CB -0.329 29.367 29.700 -0.007 0.000 0.762 116 E HN 0.462 nan 8.360 nan 0.000 0.460 117 D N 0.292 120.699 120.400 0.012 0.000 2.346 117 D HA -0.112 4.528 4.640 0.000 0.000 0.236 117 D C -0.282 176.031 176.300 0.022 0.000 1.259 117 D CA -0.096 53.910 54.000 0.010 0.000 0.898 117 D CB 0.210 41.014 40.800 0.007 0.000 1.178 117 D HN -0.139 nan 8.370 nan 0.000 0.457 118 D N -0.326 120.085 120.400 0.018 0.000 2.346 118 D HA 0.266 4.906 4.640 0.000 0.000 0.267 118 D C -0.836 175.483 176.300 0.030 0.000 1.320 118 D CA -0.057 53.955 54.000 0.020 0.000 0.951 118 D CB -0.260 40.548 40.800 0.015 0.000 1.079 118 D HN 0.194 nan 8.370 nan 0.000 0.509 119 L N 2.829 124.069 121.223 0.028 0.000 2.303 119 L HA 0.437 4.777 4.340 0.000 0.000 0.256 119 L C 0.930 177.804 176.870 0.007 0.000 1.034 119 L CA -0.538 54.325 54.840 0.040 0.000 0.832 119 L CB 1.737 43.825 42.059 0.049 0.000 1.403 119 L HN 0.150 nan 8.230 nan 0.000 0.419 120 D N -0.710 119.714 120.400 0.040 0.000 2.457 120 D HA 0.276 4.916 4.640 0.000 0.000 0.254 120 D C -0.756 175.369 176.300 -0.290 0.000 1.097 120 D CA 0.935 54.903 54.000 -0.053 0.000 0.870 120 D CB 1.237 42.138 40.800 0.167 0.000 1.253 120 D HN 0.180 nan 8.370 nan 0.000 0.500 121 F N 0.089 120.041 119.950 0.004 0.000 2.641 121 F HA 0.359 4.886 4.527 0.000 0.000 0.308 121 F C -0.668 175.081 175.800 -0.085 0.000 1.105 121 F CA -0.963 57.000 58.000 -0.062 0.000 0.964 121 F CB 2.092 41.144 39.000 0.085 0.000 1.294 121 F HN -0.456 nan 8.300 nan 0.000 0.442 122 V N 2.993 122.852 119.914 -0.093 0.000 2.531 122 V HA 0.470 4.590 4.120 0.000 0.000 0.301 122 V C -1.203 174.679 176.094 -0.352 0.000 1.034 122 V CA -0.848 61.329 62.300 -0.206 0.000 0.865 122 V CB 1.828 33.379 31.823 -0.454 0.000 0.995 122 V HN 0.530 nan 8.190 nan 0.000 0.424 123 F N 4.064 123.919 119.950 -0.157 0.000 2.427 123 F HA 0.602 5.129 4.527 0.000 0.000 0.348 123 F C -0.323 175.395 175.800 -0.136 0.000 1.125 123 F CA -0.586 57.369 58.000 -0.075 0.000 0.989 123 F CB 1.457 40.439 39.000 -0.030 0.000 1.165 123 F HN 0.379 nan 8.300 nan 0.000 0.442 124 Y N 1.310 121.677 120.300 0.111 0.000 2.313 124 Y HA 0.267 4.817 4.550 0.000 0.000 0.332 124 Y C 0.084 175.990 175.900 0.010 0.000 1.071 124 Y CA -0.744 57.382 58.100 0.043 0.000 1.169 124 Y CB 0.997 39.447 38.460 -0.017 0.000 1.192 124 Y HN 0.433 nan 8.280 nan 0.000 0.487 125 D N 3.119 123.596 120.400 0.128 0.000 2.505 125 D HA 0.338 4.978 4.640 0.000 0.000 0.242 125 D C -0.630 175.643 176.300 -0.045 0.000 1.136 125 D CA -0.132 53.878 54.000 0.017 0.000 0.954 125 D CB 0.235 41.040 40.800 0.007 0.000 1.002 125 D HN 0.234 nan 8.370 nan 0.000 0.512 129 D N 0.675 120.890 120.400 -0.308 0.000 2.583 129 D HA 0.122 4.762 4.640 0.000 0.000 0.232 129 D C 1.457 177.575 176.300 -0.304 0.000 1.128 129 D CA 0.367 54.234 54.000 -0.221 0.000 0.859 129 D CB 1.367 42.041 40.800 -0.210 0.000 1.169 129 D HN 0.828 nan 8.370 nan 0.000 0.481 130 V N 0.831 120.736 119.914 -0.014 0.000 2.054 130 V HA 0.028 4.148 4.120 0.000 0.000 0.243 130 V C 1.252 177.390 176.094 0.073 0.000 1.480 130 V CA -0.423 61.943 62.300 0.110 0.000 1.440 130 V CB -0.585 31.306 31.823 0.113 0.000 1.489 130 V HN 0.401 nan 8.190 nan 0.000 0.502 131 V N 0.602 120.556 119.914 0.066 0.000 3.623 131 V HA 0.319 4.439 4.120 0.000 0.000 0.271 131 V C 0.830 177.021 176.094 0.162 0.000 1.248 131 V CA 0.277 62.625 62.300 0.079 0.000 1.156 131 V CB -1.694 30.148 31.823 0.032 0.000 0.870 131 V HN 1.084 nan 8.190 nan 0.000 0.453 132 C N -3.755 115.698 119.300 0.254 0.000 3.231 132 C HA 0.744 5.204 4.460 0.000 0.000 0.343 132 C C 1.768 176.864 174.990 0.177 0.000 1.349 132 C CA -0.260 58.874 59.018 0.194 0.000 1.209 132 C CB 0.992 28.835 27.740 0.171 0.000 1.475 132 C HN 0.460 nan 8.230 nan 0.000 0.460 133 G N 0.832 109.699 108.800 0.112 0.000 2.503 133 G HA2 0.072 4.032 3.960 0.000 0.000 0.221 133 G HA3 0.072 4.032 3.960 0.000 0.000 0.221 133 G C 1.468 176.380 174.900 0.021 0.000 1.131 133 G CA 1.791 46.948 45.100 0.096 0.000 0.756 133 G HN 1.755 nan 8.290 nan 0.000 0.572 134 G N 0.417 109.178 108.800 -0.065 0.000 2.440 134 G HA2 -0.162 3.798 3.960 0.000 0.000 0.218 134 G HA3 -0.162 3.798 3.960 0.000 0.000 0.218 134 G C 1.356 176.074 174.900 -0.304 0.000 1.154 134 G CA 0.660 45.615 45.100 -0.240 0.000 0.767 134 G HN 0.380 nan 8.290 nan 0.000 0.552 135 F N 1.166 121.132 119.950 0.026 0.000 2.816 135 F HA 0.400 4.927 4.527 0.000 0.000 0.302 135 F C 2.321 178.157 175.800 0.060 0.000 1.178 135 F CA 0.212 58.239 58.000 0.046 0.000 1.421 135 F CB 0.269 39.316 39.000 0.078 0.000 1.114 135 F HN 0.237 nan 8.300 nan 0.000 0.573 136 A N -1.130 121.734 122.820 0.073 0.000 2.343 136 A HA 0.127 4.447 4.320 0.000 0.000 0.223 136 A C 2.158 179.587 177.584 -0.259 0.000 1.214 136 A CA 0.024 51.987 52.037 -0.124 0.000 0.900 136 A CB -0.254 18.645 19.000 -0.169 0.000 0.942 136 A HN 0.109 nan 8.150 nan 0.000 0.507 137 M N 0.376 119.884 119.600 -0.153 0.000 2.082 137 M HA -0.120 4.360 4.480 0.000 0.000 0.258 137 M C -0.770 175.378 176.300 -0.252 0.000 1.069 137 M CA 1.848 57.046 55.300 -0.170 0.000 1.102 137 M CB -1.870 30.655 32.600 -0.125 0.000 1.336 137 M HN 0.117 nan 8.290 nan 0.000 0.404 138 P HA -0.097 nan 4.420 nan 0.000 0.221 138 P C 1.058 178.101 177.300 -0.428 0.000 1.145 138 P CA 1.098 63.818 63.100 -0.633 0.000 0.795 138 P CB -0.376 30.957 31.700 -0.612 0.000 0.775 139 I N -5.214 115.177 120.570 -0.297 0.000 3.884 139 I HA 0.283 4.453 4.170 0.000 0.000 0.330 139 I C 0.593 176.540 176.117 -0.283 0.000 1.451 139 I CA -0.545 60.594 61.300 -0.269 0.000 1.165 139 I CB -0.043 37.790 38.000 -0.278 0.000 1.097 139 I HN -0.257 nan 8.210 nan 0.000 0.404 140 R N 1.387 121.748 120.500 -0.232 0.000 2.574 140 R HA 0.309 4.649 4.340 0.000 0.000 0.266 140 R C 0.072 176.348 176.300 -0.040 0.000 1.157 140 R CA -0.707 55.331 56.100 -0.104 0.000 1.187 140 R CB 0.562 30.823 30.300 -0.065 0.000 1.179 140 R HN 0.143 nan 8.270 nan 0.000 0.600 141 E N 1.131 121.338 120.200 0.010 0.000 2.392 141 E HA -0.061 4.289 4.350 0.000 0.000 0.264 141 E C -0.342 176.263 176.600 0.009 0.000 1.024 141 E CA 0.417 56.825 56.400 0.012 0.000 0.903 141 E CB 0.194 29.909 29.700 0.025 0.000 0.963 141 E HN 0.508 nan 8.360 nan 0.000 0.432 142 N N 1.765 120.470 118.700 0.008 0.000 2.878 142 N HA -0.166 4.574 4.740 0.000 0.000 0.247 142 N C -0.428 175.097 175.510 0.026 0.000 1.021 142 N CA 0.960 54.023 53.050 0.021 0.000 0.873 142 N CB -0.559 37.952 38.487 0.041 0.000 1.128 142 N HN 0.439 nan 8.380 nan 0.000 0.571 143 K N 0.645 121.038 120.400 -0.012 0.000 2.367 143 K HA 0.646 4.966 4.320 0.000 0.000 0.260 143 K C 0.508 177.077 176.600 -0.052 0.000 0.980 143 K CA 0.022 56.284 56.287 -0.043 0.000 1.412 143 K CB -0.423 31.997 32.500 -0.135 0.000 2.934 143 K HN 0.065 nan 8.250 nan 0.000 0.985 144 A N 1.792 124.562 122.820 -0.082 0.000 2.450 144 A HA 0.103 4.423 4.320 0.000 0.000 0.255 144 A C 0.722 178.280 177.584 -0.044 0.000 1.096 144 A CA 0.074 52.095 52.037 -0.026 0.000 0.778 144 A CB 0.241 19.239 19.000 -0.004 0.000 1.031 144 A HN 0.396 nan 8.150 nan 0.000 0.494 145 Q N 0.993 120.770 119.800 -0.039 0.000 2.373 145 Q HA 0.093 4.433 4.340 0.000 0.000 0.210 145 Q C -0.180 175.791 176.000 -0.048 0.000 0.913 145 Q CA 0.978 56.757 55.803 -0.040 0.000 0.911 145 Q CB 0.385 29.099 28.738 -0.039 0.000 1.040 145 Q HN 0.886 nan 8.270 nan 0.000 0.521 146 E N 0.545 120.719 120.200 -0.043 0.000 2.183 146 E HA 0.450 4.800 4.350 0.000 0.000 0.271 146 E C -0.683 175.834 176.600 -0.138 0.000 0.919 146 E CA -0.461 55.876 56.400 -0.105 0.000 0.781 146 E CB 1.926 31.630 29.700 0.006 0.000 1.140 146 E HN -0.069 nan 8.360 nan 0.000 0.402 147 I N 2.845 123.227 120.570 -0.314 0.000 2.545 147 I HA 0.345 4.515 4.170 0.000 0.000 0.292 147 I C -1.036 174.820 176.117 -0.435 0.000 1.040 147 I CA -0.814 60.379 61.300 -0.178 0.000 1.068 147 I CB 1.007 38.968 38.000 -0.065 0.000 1.251 147 I HN 0.565 nan 8.210 nan 0.000 0.424 148 Y N 5.494 125.896 120.300 0.169 0.000 2.361 148 Y HA 0.544 5.094 4.550 0.000 0.000 0.337 148 Y C 0.056 176.044 175.900 0.148 0.000 0.965 148 Y CA -0.617 57.570 58.100 0.145 0.000 1.091 148 Y CB 2.145 40.698 38.460 0.156 0.000 1.182 148 Y HN 0.302 nan 8.280 nan 0.000 0.450 149 I N 4.973 125.680 120.570 0.228 0.000 2.330 149 I HA 0.353 4.524 4.170 0.000 0.000 0.289 149 I C -0.407 175.791 176.117 0.135 0.000 1.001 149 I CA -1.186 60.215 61.300 0.169 0.000 1.193 149 I CB 1.067 39.127 38.000 0.101 0.000 1.345 149 I HN 0.351 nan 8.210 nan 0.000 0.461 150 V N 4.481 124.461 119.914 0.111 0.000 2.498 150 V HA 0.680 4.800 4.120 0.000 0.000 0.279 150 V C 0.128 176.243 176.094 0.035 0.000 1.048 150 V CA -0.477 61.861 62.300 0.063 0.000 0.967 150 V CB 0.656 32.504 31.823 0.040 0.000 0.988 150 V HN 1.009 nan 8.190 nan 0.000 0.473 151 C N 2.462 121.770 119.300 0.013 0.000 3.335 151 C HA 1.018 5.478 4.460 0.000 0.000 0.356 151 C C 0.046 175.020 174.990 -0.026 0.000 1.570 151 C CA 0.137 59.156 59.018 0.001 0.000 1.271 151 C CB 1.154 28.901 27.740 0.013 0.000 1.873 151 C HN 1.435 nan 8.230 nan 0.000 0.439 152 S N -0.913 114.773 115.700 -0.022 0.000 2.732 152 S HA 0.723 5.193 4.470 0.000 0.000 0.293 152 S C 0.373 174.964 174.600 -0.017 0.000 1.159 152 S CA 0.180 58.359 58.200 -0.035 0.000 0.847 152 S CB 0.973 64.153 63.200 -0.033 0.000 1.169 152 S HN 2.150 nan 8.310 nan 0.000 0.501 153 G N -0.354 108.440 108.800 -0.011 0.000 3.279 153 G HA2 0.276 4.236 3.960 0.000 0.000 0.230 153 G HA3 0.276 4.236 3.960 0.000 0.000 0.230 153 G C 0.173 175.073 174.900 -0.000 0.000 1.230 153 G CA 0.012 45.107 45.100 -0.009 0.000 0.891 153 G HN 0.708 nan 8.290 nan 0.000 0.518 154 E N -0.413 119.791 120.200 0.006 0.000 2.345 154 E HA 0.401 4.751 4.350 0.000 0.000 0.259 154 E C 1.565 178.181 176.600 0.026 0.000 1.117 154 E CA -0.623 55.787 56.400 0.016 0.000 0.913 154 E CB 0.863 30.573 29.700 0.017 0.000 1.057 154 E HN 0.003 nan 8.360 nan 0.000 0.432 155 M N 2.172 121.792 119.600 0.032 0.000 2.123 155 M HA -0.112 4.368 4.480 0.000 0.000 0.263 155 M C 1.144 177.497 176.300 0.088 0.000 1.069 155 M CA 1.340 56.665 55.300 0.042 0.000 1.133 155 M CB 0.072 32.687 32.600 0.024 0.000 1.356 155 M HN 0.580 nan 8.290 nan 0.000 0.415 156 M N -0.143 119.513 119.600 0.094 0.000 2.319 156 M HA -0.008 4.472 4.480 0.000 0.000 0.265 156 M C 2.287 178.649 176.300 0.103 0.000 1.068 156 M CA 1.361 56.749 55.300 0.147 0.000 1.118 156 M CB -1.488 31.175 32.600 0.105 0.000 1.395 156 M HN 0.431 nan 8.290 nan 0.000 0.435 157 A N -0.170 122.686 122.820 0.059 0.000 2.014 157 A HA -0.057 4.264 4.320 0.000 0.000 0.218 157 A C 2.193 179.800 177.584 0.038 0.000 1.163 157 A CA 1.067 53.122 52.037 0.030 0.000 0.652 157 A CB -0.377 18.631 19.000 0.013 0.000 0.808 157 A HN 0.461 nan 8.150 nan 0.000 0.449 158 M N -2.491 117.146 119.600 0.061 0.000 2.287 158 M HA 0.019 4.499 4.480 0.000 0.000 0.266 158 M C 2.182 178.554 176.300 0.121 0.000 1.079 158 M CA 1.245 56.584 55.300 0.064 0.000 1.146 158 M CB -0.436 32.191 32.600 0.046 0.000 1.374 158 M HN 0.612 nan 8.290 nan 0.000 0.435 159 Y N 1.367 121.664 120.300 -0.005 0.000 2.097 159 Y HA -0.317 4.233 4.550 0.000 0.000 0.282 159 Y C 2.470 178.368 175.900 -0.003 0.000 1.152 159 Y CA 1.324 59.422 58.100 -0.004 0.000 1.136 159 Y CB -0.042 38.417 38.460 -0.003 0.000 0.975 159 Y HN 0.199 nan 8.280 nan 0.000 0.498 160 A N 0.912 123.658 122.820 -0.124 0.000 1.883 160 A HA -0.252 4.068 4.320 0.000 0.000 0.217 160 A C 2.356 179.874 177.584 -0.111 0.000 1.186 160 A CA 2.066 53.971 52.037 -0.219 0.000 0.624 160 A CB -1.564 17.363 19.000 -0.122 0.000 0.822 160 A HN 0.669 nan 8.150 nan 0.000 0.444 161 A N -0.325 122.477 122.820 -0.031 0.000 1.978 161 A HA -0.234 4.086 4.320 0.000 0.000 0.220 161 A C 2.032 179.608 177.584 -0.014 0.000 1.170 161 A CA 1.791 53.823 52.037 -0.008 0.000 0.636 161 A CB -0.778 18.232 19.000 0.017 0.000 0.810 161 A HN 0.730 nan 8.150 nan 0.000 0.448 162 N N -0.563 118.141 118.700 0.007 0.000 2.135 162 N HA -0.126 4.614 4.740 0.000 0.000 0.186 162 N C 1.705 177.208 175.510 -0.012 0.000 1.027 162 N CA 1.169 54.235 53.050 0.026 0.000 0.849 162 N CB -0.224 38.322 38.487 0.100 0.000 1.002 162 N HN 0.659 nan 8.380 nan 0.000 0.425 163 N N 0.545 119.204 118.700 -0.068 0.000 2.149 163 N HA -0.126 4.614 4.740 0.000 0.000 0.188 163 N C 1.820 177.269 175.510 -0.102 0.000 1.019 163 N CA 0.917 53.900 53.050 -0.111 0.000 0.857 163 N CB 0.016 38.346 38.487 -0.262 0.000 0.997 163 N HN 0.273 nan 8.380 nan 0.000 0.426 164 I N 0.278 120.777 120.570 -0.118 0.000 2.394 164 I HA -0.184 3.986 4.170 0.000 0.000 0.251 164 I C 2.056 178.086 176.117 -0.144 0.000 1.136 164 I CA 0.696 61.895 61.300 -0.169 0.000 1.425 164 I CB -0.146 37.749 38.000 -0.175 0.000 1.079 164 I HN 0.063 nan 8.210 nan 0.000 0.425 165 S N 0.818 116.468 115.700 -0.083 0.000 2.382 165 S HA -0.149 4.321 4.470 0.000 0.000 0.228 165 S C 1.939 176.514 174.600 -0.043 0.000 1.027 165 S CA 1.185 59.351 58.200 -0.057 0.000 0.991 165 S CB -0.157 63.027 63.200 -0.027 0.000 0.823 165 S HN 0.408 nan 8.310 nan 0.000 0.469 166 K N 0.883 121.263 120.400 -0.034 0.000 2.057 166 K HA -0.034 4.286 4.320 0.000 0.000 0.207 166 K C 2.435 179.024 176.600 -0.018 0.000 1.049 166 K CA 1.135 57.410 56.287 -0.020 0.000 0.931 166 K CB -0.559 31.935 32.500 -0.011 0.000 0.714 166 K HN 0.416 nan 8.250 nan 0.000 0.440 167 G N 1.755 110.539 108.800 -0.026 0.000 2.418 167 G HA2 -0.234 3.726 3.960 0.000 0.000 0.217 167 G HA3 -0.234 3.726 3.960 0.000 0.000 0.217 167 G C 1.511 176.473 174.900 0.103 0.000 1.158 167 G CA 0.704 45.822 45.100 0.030 0.000 0.771 167 G HN 0.146 nan 8.290 nan 0.000 0.545 168 I N 0.533 121.103 120.570 0.000 0.000 2.264 168 I HA -0.177 3.993 4.170 0.000 0.000 0.248 168 I C 2.743 178.892 176.117 0.054 0.000 1.111 168 I CA 0.452 61.764 61.300 0.020 0.000 1.382 168 I CB -0.313 37.653 38.000 -0.057 0.000 1.060 168 I HN 0.034 nan 8.210 nan 0.000 0.418 169 V N 1.199 121.119 119.914 0.011 0.000 2.255 169 V HA -0.305 3.815 4.120 0.000 0.000 0.247 169 V C 2.367 178.438 176.094 -0.039 0.000 1.051 169 V CA 1.924 64.217 62.300 -0.011 0.000 1.018 169 V CB -0.746 31.063 31.823 -0.023 0.000 0.641 169 V HN 0.421 nan 8.190 nan 0.000 0.445 170 K N -1.114 119.233 120.400 -0.088 0.000 2.281 170 K HA -0.191 4.129 4.320 0.000 0.000 0.203 170 K C 1.855 178.228 176.600 -0.378 0.000 1.046 170 K CA 1.828 57.963 56.287 -0.253 0.000 0.938 170 K CB -0.233 32.040 32.500 -0.378 0.000 0.737 170 K HN 0.572 nan 8.250 nan 0.000 0.458 171 Y N -0.987 119.287 120.300 -0.043 0.000 2.498 171 Y HA 0.210 4.760 4.550 0.000 0.000 0.259 171 Y C 2.148 178.024 175.900 -0.039 0.000 1.086 171 Y CA 0.139 58.215 58.100 -0.041 0.000 1.287 171 Y CB 0.185 38.615 38.460 -0.049 0.000 1.146 171 Y HN -0.017 nan 8.280 nan 0.000 0.523 172 A N 0.802 123.675 122.820 0.087 0.000 1.874 172 A HA -0.147 4.173 4.320 0.000 0.000 0.214 172 A C 2.074 179.665 177.584 0.012 0.000 1.189 172 A CA 1.734 53.793 52.037 0.038 0.000 0.615 172 A CB -1.466 17.543 19.000 0.015 0.000 0.830 172 A HN 0.470 nan 8.150 nan 0.000 0.443 173 N N -0.143 118.553 118.700 -0.006 0.000 2.223 173 N HA -0.004 4.736 4.740 0.000 0.000 0.185 173 N C 2.188 177.688 175.510 -0.016 0.000 1.016 173 N CA 2.338 55.379 53.050 -0.016 0.000 0.863 173 N CB -0.934 37.536 38.487 -0.028 0.000 0.983 173 N HN 0.783 nan 8.380 nan 0.000 0.429 174 S N -0.699 114.989 115.700 -0.020 0.000 2.406 174 S HA 0.501 4.971 4.470 0.000 0.000 0.224 174 S C 1.567 176.173 174.600 0.010 0.000 1.030 174 S CA 1.192 59.382 58.200 -0.017 0.000 0.958 174 S CB -0.183 62.990 63.200 -0.045 0.000 0.811 174 S HN 0.882 nan 8.310 nan 0.000 0.489 175 G N -0.805 108.014 108.800 0.032 0.000 3.212 175 G HA2 0.456 4.416 3.960 0.000 0.000 0.188 175 G HA3 0.456 4.416 3.960 0.000 0.000 0.188 175 G C 0.518 175.431 174.900 0.022 0.000 1.254 175 G CA 0.729 45.851 45.100 0.036 0.000 0.957 175 G HN 0.199 nan 8.290 nan 0.000 0.596 176 S N -1.518 114.192 115.700 0.017 0.000 2.512 176 S HA 0.187 4.657 4.470 0.000 0.000 0.216 176 S C 0.923 175.521 174.600 -0.004 0.000 1.006 176 S CA -0.070 58.132 58.200 0.004 0.000 0.915 176 S CB -0.132 63.067 63.200 -0.002 0.000 0.824 176 S HN 0.549 nan 8.310 nan 0.000 0.497 177 V N 3.628 123.540 119.914 -0.002 0.000 2.673 177 V HA 0.347 4.467 4.120 0.000 0.000 0.303 177 V C -0.394 175.685 176.094 -0.025 0.000 1.046 177 V CA 0.319 62.607 62.300 -0.020 0.000 1.126 177 V CB 0.408 32.214 31.823 -0.029 0.000 0.934 177 V HN 0.330 nan 8.190 nan 0.000 0.487 178 R N 4.764 125.236 120.500 -0.047 0.000 2.837 178 R HA 0.494 4.834 4.340 0.000 0.000 0.271 178 R C -0.976 175.260 176.300 -0.106 0.000 0.993 178 R CA -0.923 55.142 56.100 -0.058 0.000 0.931 178 R CB 1.845 32.117 30.300 -0.046 0.000 1.206 178 R HN 0.791 nan 8.270 nan 0.000 0.474 179 L N 0.927 122.088 121.223 -0.104 0.000 2.331 179 L HA 0.309 4.649 4.340 0.000 0.000 0.278 179 L C 1.107 177.856 176.870 -0.201 0.000 1.106 179 L CA 0.241 54.990 54.840 -0.152 0.000 0.824 179 L CB 1.316 43.323 42.059 -0.088 0.000 1.142 179 L HN 0.888 nan 8.230 nan 0.000 0.443 180 G N 2.491 111.034 108.800 -0.428 0.000 2.656 180 G HA2 0.467 4.427 3.960 0.000 0.000 0.211 180 G HA3 0.467 4.427 3.960 0.000 0.000 0.211 180 G C 0.419 175.279 174.900 -0.066 0.000 1.137 180 G CA 0.621 45.481 45.100 -0.401 0.000 0.802 180 G HN 0.947 nan 8.290 nan 0.000 0.527 181 G N -1.171 107.601 108.800 -0.047 0.000 2.359 181 G HA2 0.383 4.343 3.960 0.000 0.000 0.293 181 G HA3 0.383 4.343 3.960 0.000 0.000 0.293 181 G C -2.217 172.810 174.900 0.212 0.000 1.300 181 G CA -0.918 44.277 45.100 0.158 0.000 0.888 181 G HN 0.290 nan 8.290 nan 0.000 0.541 182 L N -0.013 121.317 121.223 0.179 0.000 2.334 182 L HA 0.789 5.129 4.340 0.000 0.000 0.273 182 L C 0.160 177.122 176.870 0.154 0.000 1.013 182 L CA -0.775 54.155 54.840 0.151 0.000 0.816 182 L CB 1.745 43.858 42.059 0.090 0.000 1.278 182 L HN 0.550 nan 8.230 nan 0.000 0.431 183 I N 1.347 121.993 120.570 0.125 0.000 2.436 183 I HA 0.324 4.494 4.170 0.000 0.000 0.289 183 I C -0.776 175.351 176.117 0.017 0.000 1.010 183 I CA -0.544 60.810 61.300 0.089 0.000 1.098 183 I CB 1.906 39.956 38.000 0.084 0.000 1.266 183 I HN 0.494 nan 8.210 nan 0.000 0.434 184 C N 6.614 125.883 119.300 -0.052 0.000 2.255 184 C HA 0.373 4.833 4.460 0.000 0.000 0.326 184 C C 0.060 174.847 174.990 -0.339 0.000 1.258 184 C CA -0.603 58.311 59.018 -0.174 0.000 1.676 184 C CB -0.526 27.109 27.740 -0.174 0.000 2.314 184 C HN 0.664 nan 8.230 nan 0.000 0.509 185 N N 4.448 123.011 118.700 -0.228 0.000 2.482 185 N HA 0.081 4.821 4.740 0.000 0.000 0.242 185 N C 0.174 175.519 175.510 -0.275 0.000 1.100 185 N CA 0.270 53.188 53.050 -0.221 0.000 0.946 185 N CB 1.496 39.921 38.487 -0.103 0.000 1.227 185 N HN 0.817 nan 8.380 nan 0.000 0.508 186 S N 2.200 117.624 115.700 -0.461 0.000 2.553 186 S HA 0.085 4.556 4.470 0.000 0.000 0.271 186 S C 0.519 175.052 174.600 -0.111 0.000 1.362 186 S CA 0.414 58.413 58.200 -0.335 0.000 1.010 186 S CB 0.682 63.707 63.200 -0.291 0.000 0.865 186 S HN 0.520 nan 8.310 nan 0.000 0.543 192 E N 1.280 121.538 120.200 0.096 0.000 2.030 192 E HA -0.108 4.242 4.350 0.000 0.000 0.189 192 E C 1.089 177.761 176.600 0.119 0.000 0.974 192 E CA 1.183 57.650 56.400 0.110 0.000 0.807 192 E CB 0.044 29.862 29.700 0.198 0.000 0.771 192 E HN 0.239 nan 8.360 nan 0.000 0.451 193 D N 0.960 121.435 120.400 0.125 0.000 2.303 193 D HA -0.261 4.379 4.640 0.000 0.000 0.190 193 D C 1.590 177.872 176.300 -0.031 0.000 1.011 193 D CA 1.948 55.908 54.000 -0.066 0.000 0.860 193 D CB -0.054 40.502 40.800 -0.407 0.000 0.961 193 D HN 0.264 nan 8.370 nan 0.000 0.453 194 E N -0.755 119.441 120.200 -0.007 0.000 2.208 194 E HA -0.102 4.248 4.350 0.000 0.000 0.193 194 E C 2.082 178.590 176.600 -0.154 0.000 0.988 194 E CA 0.070 56.499 56.400 0.049 0.000 0.828 194 E CB -0.032 29.832 29.700 0.273 0.000 0.763 194 E HN 0.243 nan 8.360 nan 0.000 0.478 195 L N 1.395 122.366 121.223 -0.419 0.000 1.976 195 L HA -0.188 4.152 4.340 0.000 0.000 0.209 195 L C 2.039 178.678 176.870 -0.386 0.000 1.071 195 L CA 1.627 55.967 54.840 -0.833 0.000 0.746 195 L CB -0.383 41.311 42.059 -0.609 0.000 0.890 195 L HN 0.088 nan 8.230 nan 0.000 0.432 196 I N -0.119 120.354 120.570 -0.163 0.000 2.335 196 I HA -0.296 3.874 4.170 0.000 0.000 0.251 196 I C 2.616 178.711 176.117 -0.036 0.000 1.129 196 I CA 1.448 62.711 61.300 -0.062 0.000 1.402 196 I CB -1.015 36.997 38.000 0.020 0.000 1.069 196 I HN 0.336 nan 8.210 nan 0.000 0.424 197 I N 0.778 121.331 120.570 -0.028 0.000 2.286 197 I HA -0.265 3.905 4.170 0.000 0.000 0.248 197 I C 2.732 178.849 176.117 0.000 0.000 1.115 197 I CA 1.255 62.557 61.300 0.005 0.000 1.392 197 I CB -0.485 37.525 38.000 0.017 0.000 1.065 197 I HN 0.121 nan 8.210 nan 0.000 0.418 198 A N 1.194 123.992 122.820 -0.037 0.000 1.855 198 A HA -0.172 4.148 4.320 0.000 0.000 0.215 198 A C 2.382 179.961 177.584 -0.009 0.000 1.191 198 A CA 1.208 53.244 52.037 -0.001 0.000 0.613 198 A CB -0.877 18.113 19.000 -0.018 0.000 0.829 198 A HN 0.410 nan 8.150 nan 0.000 0.442 199 L N -0.202 120.991 121.223 -0.049 0.000 2.013 199 L HA -0.211 4.129 4.340 0.000 0.000 0.212 199 L C 2.622 179.495 176.870 0.004 0.000 1.073 199 L CA 2.538 57.365 54.840 -0.021 0.000 0.753 199 L CB -1.095 40.942 42.059 -0.036 0.000 0.890 199 L HN 0.414 nan 8.230 nan 0.000 0.432 200 A N -0.067 122.758 122.820 0.008 0.000 2.019 200 A HA -0.243 4.077 4.320 0.000 0.000 0.219 200 A C 2.076 179.676 177.584 0.026 0.000 1.164 200 A CA 1.618 53.669 52.037 0.024 0.000 0.644 200 A CB -0.717 18.305 19.000 0.036 0.000 0.805 200 A HN 0.631 nan 8.150 nan 0.000 0.449 201 N N 0.091 118.807 118.700 0.026 0.000 2.080 201 N HA -0.142 4.598 4.740 0.000 0.000 0.189 201 N C 1.479 177.005 175.510 0.027 0.000 1.036 201 N CA 1.366 54.434 53.050 0.030 0.000 0.846 201 N CB -0.157 38.353 38.487 0.037 0.000 1.015 201 N HN 0.281 nan 8.380 nan 0.000 0.423 202 K N 0.746 121.162 120.400 0.027 0.000 2.097 202 K HA -0.080 4.240 4.320 0.000 0.000 0.206 202 K C 1.958 178.570 176.600 0.020 0.000 1.049 202 K CA 0.510 56.812 56.287 0.025 0.000 0.933 202 K CB -0.631 31.885 32.500 0.026 0.000 0.717 202 K HN 0.176 nan 8.250 nan 0.000 0.442 203 L N -0.064 121.170 121.223 0.019 0.000 2.275 203 L HA -0.020 4.320 4.340 0.000 0.000 0.215 203 L C 1.486 178.363 176.870 0.013 0.000 1.119 203 L CA 1.771 56.620 54.840 0.015 0.000 0.790 203 L CB -0.789 41.279 42.059 0.014 0.000 0.919 203 L HN 0.567 nan 8.230 nan 0.000 0.443 204 G N -2.160 106.650 108.800 0.017 0.000 2.176 204 G HA2 -0.281 3.679 3.960 0.000 0.000 0.232 204 G HA3 -0.281 3.679 3.960 0.000 0.000 0.232 204 G C 0.666 175.577 174.900 0.018 0.000 0.986 204 G CA 0.524 45.634 45.100 0.016 0.000 0.643 204 G HN 0.401 nan 8.290 nan 0.000 0.522 205 T N -0.773 113.794 114.554 0.022 0.000 2.765 205 T HA 0.719 5.069 4.350 0.000 0.000 0.251 205 T C 0.105 174.831 174.700 0.044 0.000 1.027 205 T CA 0.944 63.062 62.100 0.030 0.000 1.030 205 T CB 1.064 69.947 68.868 0.025 0.000 1.935 205 T HN 0.960 nan 8.240 nan 0.000 0.563 206 Q N -0.043 119.794 119.800 0.062 0.000 2.615 206 Q HA 0.518 4.859 4.340 0.000 0.000 0.298 206 Q C -1.306 174.749 176.000 0.092 0.000 1.023 206 Q CA -0.995 54.852 55.803 0.074 0.000 0.768 206 Q CB 1.728 30.518 28.738 0.085 0.000 1.500 206 Q HN 0.642 nan 8.270 nan 0.000 0.441 207 M N 2.967 122.621 119.600 0.090 0.000 2.208 207 M HA 0.207 4.687 4.480 0.000 0.000 0.352 207 M C -0.087 176.287 176.300 0.125 0.000 1.137 207 M CA -0.433 54.930 55.300 0.104 0.000 1.091 207 M CB 0.509 33.163 32.600 0.090 0.000 1.309 207 M HN 0.952 nan 8.290 nan 0.000 0.408 208 I N 3.438 124.105 120.570 0.161 0.000 2.236 208 I HA -0.211 3.959 4.170 0.000 0.000 0.249 208 I C 0.299 176.543 176.117 0.211 0.000 1.102 208 I CA 2.021 63.428 61.300 0.177 0.000 1.365 208 I CB -0.239 37.878 38.000 0.195 0.000 1.051 208 I HN 0.810 nan 8.210 nan 0.000 0.420 209 H N -2.537 116.581 119.070 0.081 0.000 3.003 209 H HA 0.329 4.885 4.556 0.000 0.000 0.327 209 H C -1.676 173.725 175.328 0.122 0.000 1.353 209 H CA -1.025 55.072 56.048 0.083 0.000 1.142 209 H CB 0.911 30.694 29.762 0.035 0.000 1.864 209 H HN -0.133 nan 8.280 nan 0.000 0.529 210 F N 4.153 123.745 119.950 -0.597 0.000 2.430 210 F HA 0.507 5.034 4.527 0.000 0.000 0.362 210 F C -1.445 174.222 175.800 -0.222 0.000 1.103 210 F CA -0.588 57.238 58.000 -0.290 0.000 1.045 210 F CB 0.650 39.497 39.000 -0.256 0.000 1.276 210 F HN 0.309 nan 8.300 nan 0.000 0.444 211 V N 8.472 128.236 119.914 -0.251 0.000 2.432 211 V HA 0.281 4.401 4.120 0.000 0.000 0.271 211 V C -1.899 173.999 176.094 -0.327 0.000 1.046 211 V CA -1.589 60.622 62.300 -0.148 0.000 0.945 211 V CB 0.673 32.443 31.823 -0.088 0.000 0.992 211 V HN 0.600 nan 8.190 nan 0.000 0.471 212 P HA 0.135 nan 4.420 nan 0.000 0.271 212 P C -0.441 176.820 177.300 -0.066 0.000 1.233 212 P CA -0.343 62.750 63.100 -0.011 0.000 0.789 212 P CB 0.471 32.198 31.700 0.044 0.000 0.951 213 R N 2.082 122.574 120.500 -0.014 0.000 2.198 213 R HA 0.301 4.642 4.340 0.000 0.000 0.339 213 R C -1.045 175.253 176.300 -0.003 0.000 1.020 213 R CA -0.159 55.929 56.100 -0.019 0.000 0.864 213 R CB 0.052 30.349 30.300 -0.005 0.000 1.105 213 R HN 0.329 nan 8.270 nan 0.000 0.463 214 D N 3.097 123.492 120.400 -0.008 0.000 2.620 214 D HA 0.163 4.803 4.640 0.000 0.000 0.252 214 D C 0.118 176.422 176.300 0.007 0.000 1.207 214 D CA -0.567 53.435 54.000 0.003 0.000 0.884 214 D CB 1.381 42.179 40.800 -0.003 0.000 1.262 214 D HN 0.526 nan 8.370 nan 0.000 0.552 215 N N 2.125 120.830 118.700 0.008 0.000 2.334 215 N HA -0.133 4.607 4.740 0.000 0.000 0.187 215 N C 1.895 177.405 175.510 -0.001 0.000 1.016 215 N CA 0.694 53.745 53.050 0.002 0.000 0.879 215 N CB 0.109 38.599 38.487 0.005 0.000 0.965 215 N HN 0.309 nan 8.380 nan 0.000 0.438 216 V N 1.012 120.941 119.914 0.025 0.000 2.278 216 V HA -0.254 3.866 4.120 0.000 0.000 0.251 216 V C 2.508 178.588 176.094 -0.023 0.000 1.062 216 V CA 1.477 63.804 62.300 0.046 0.000 1.038 216 V CB -0.849 31.038 31.823 0.105 0.000 0.646 216 V HN 0.090 nan 8.190 nan 0.000 0.447 217 V N -0.525 119.391 119.914 0.004 0.000 2.282 217 V HA -0.348 3.772 4.120 0.000 0.000 0.249 217 V C 2.533 178.576 176.094 -0.085 0.000 1.057 217 V CA 2.313 64.607 62.300 -0.010 0.000 1.032 217 V CB -0.840 31.011 31.823 0.048 0.000 0.645 217 V HN 0.510 nan 8.190 nan 0.000 0.447 218 Q N -0.528 119.227 119.800 -0.075 0.000 2.167 218 Q HA -0.105 4.235 4.340 0.000 0.000 0.202 218 Q C 2.349 178.261 176.000 -0.147 0.000 0.970 218 Q CA 1.389 57.138 55.803 -0.090 0.000 0.855 218 Q CB -0.360 28.343 28.738 -0.058 0.000 0.911 218 Q HN 0.543 nan 8.270 nan 0.000 0.438 219 R N -0.280 120.104 120.500 -0.193 0.000 2.062 219 R HA -0.022 4.318 4.340 0.000 0.000 0.231 219 R C 2.203 178.149 176.300 -0.589 0.000 1.136 219 R CA 1.208 57.118 56.100 -0.317 0.000 0.948 219 R CB -0.480 29.662 30.300 -0.264 0.000 0.845 219 R HN 0.283 nan 8.270 nan 0.000 0.430 220 A N 1.256 123.623 122.820 -0.755 0.000 1.940 220 A HA -0.233 4.087 4.320 0.000 0.000 0.219 220 A C 1.910 179.293 177.584 -0.336 0.000 1.176 220 A CA 1.600 53.206 52.037 -0.718 0.000 0.631 220 A CB -0.430 18.348 19.000 -0.371 0.000 0.814 220 A HN 0.370 nan 8.150 nan 0.000 0.446 221 E N -0.190 119.867 120.200 -0.239 0.000 2.038 221 E HA -0.209 4.141 4.350 0.000 0.000 0.195 221 E C 2.007 178.530 176.600 -0.129 0.000 1.000 221 E CA 1.595 57.903 56.400 -0.154 0.000 0.803 221 E CB -0.479 29.149 29.700 -0.120 0.000 0.750 221 E HN 0.894 nan 8.360 nan 0.000 0.448 222 I N -1.082 119.406 120.570 -0.136 0.000 2.454 222 I HA -0.178 3.992 4.170 0.000 0.000 0.254 222 I C 1.546 177.614 176.117 -0.082 0.000 1.156 222 I CA 1.268 62.511 61.300 -0.094 0.000 1.433 222 I CB -0.205 37.744 38.000 -0.085 0.000 1.082 222 I HN -0.099 nan 8.210 nan 0.000 0.432 223 R N 1.852 122.280 120.500 -0.120 0.000 2.449 223 R HA 0.213 4.553 4.340 0.000 0.000 0.262 223 R C 0.010 176.292 176.300 -0.030 0.000 1.006 223 R CA -0.197 55.868 56.100 -0.058 0.000 1.104 223 R CB -0.223 30.043 30.300 -0.058 0.000 1.206 223 R HN 0.451 nan 8.270 nan 0.000 0.538 224 R N 0.864 121.334 120.500 -0.050 0.000 3.405 224 R HA -0.197 4.143 4.340 0.000 0.000 0.258 224 R C -0.075 176.208 176.300 -0.029 0.000 1.030 224 R CA 1.170 57.249 56.100 -0.035 0.000 0.691 224 R CB -1.709 28.588 30.300 -0.005 0.000 1.093 224 R HN 0.366 nan 8.270 nan 0.000 0.448 225 M N -3.428 116.136 119.600 -0.061 0.000 2.755 225 M HA 0.460 4.940 4.480 0.000 0.000 0.273 225 M C 0.101 176.328 176.300 -0.122 0.000 1.278 225 M CA -1.110 54.155 55.300 -0.059 0.000 0.819 225 M CB 1.840 34.456 32.600 0.027 0.000 1.694 225 M HN 0.013 nan 8.290 nan 0.000 0.460 226 T N -1.400 113.052 114.554 -0.170 0.000 2.902 226 T HA 0.473 4.823 4.350 0.000 0.000 0.280 226 T C 0.960 175.584 174.700 -0.128 0.000 0.992 226 T CA -0.856 61.107 62.100 -0.229 0.000 1.015 226 T CB 1.354 69.998 68.868 -0.373 0.000 1.044 226 T HN 0.474 nan 8.240 nan 0.000 0.520 227 V N 0.990 120.850 119.914 -0.091 0.000 2.490 227 V HA -0.100 4.020 4.120 0.000 0.000 0.250 227 V C 2.467 178.588 176.094 0.046 0.000 1.061 227 V CA 1.298 63.644 62.300 0.076 0.000 1.064 227 V CB -1.032 30.909 31.823 0.196 0.000 0.670 227 V HN 0.782 nan 8.190 nan 0.000 0.461 228 I N 0.116 120.635 120.570 -0.084 0.000 2.361 228 I HA -0.210 3.960 4.170 0.000 0.000 0.251 228 I C 2.406 178.457 176.117 -0.111 0.000 1.133 228 I CA 1.668 62.905 61.300 -0.105 0.000 1.413 228 I CB -0.448 37.417 38.000 -0.224 0.000 1.073 228 I HN 0.394 nan 8.210 nan 0.000 0.424 229 E N -0.559 119.520 120.200 -0.202 0.000 2.057 229 E HA -0.188 4.162 4.350 0.000 0.000 0.190 229 E C 2.327 178.978 176.600 0.085 0.000 0.969 229 E CA 0.306 56.680 56.400 -0.042 0.000 0.812 229 E CB -0.259 29.377 29.700 -0.106 0.000 0.777 229 E HN 0.467 nan 8.360 nan 0.000 0.455 230 Y N 1.889 122.161 120.300 -0.047 0.000 2.029 230 Y HA -0.273 4.277 4.550 0.000 0.000 0.269 230 Y C 0.161 176.064 175.900 0.004 0.000 1.201 230 Y CA 1.857 59.949 58.100 -0.015 0.000 1.115 230 Y CB 0.333 38.779 38.460 -0.023 0.000 0.945 230 Y HN 0.140 nan 8.280 nan 0.000 0.497 231 D N -2.021 118.359 120.400 -0.033 0.000 2.296 231 D HA 0.053 4.693 4.640 0.000 0.000 0.224 231 D C -2.618 173.680 176.300 -0.002 0.000 1.324 231 D CA -1.254 52.684 54.000 -0.103 0.000 0.940 231 D CB 0.885 41.536 40.800 -0.247 0.000 1.492 231 D HN 0.093 nan 8.370 nan 0.000 0.531 232 P HA -0.185 nan 4.420 nan 0.000 0.225 232 P C 1.117 178.431 177.300 0.023 0.000 1.148 232 P CA 0.873 63.993 63.100 0.032 0.000 0.779 232 P CB 0.226 31.953 31.700 0.046 0.000 0.780 233 K N -0.380 120.023 120.400 0.005 0.000 2.296 233 K HA 0.194 4.514 4.320 0.000 0.000 0.200 233 K C 1.140 177.745 176.600 0.008 0.000 1.048 233 K CA 0.079 56.367 56.287 0.003 0.000 0.966 233 K CB -0.520 31.974 32.500 -0.010 0.000 0.754 233 K HN -0.086 nan 8.250 nan 0.000 0.466 234 A N 2.275 125.105 122.820 0.017 0.000 2.555 234 A HA -0.003 4.317 4.320 0.000 0.000 0.233 234 A C 0.682 178.279 177.584 0.023 0.000 1.060 234 A CA -0.059 51.996 52.037 0.030 0.000 0.759 234 A CB 0.308 19.347 19.000 0.065 0.000 0.995 234 A HN 0.358 nan 8.150 nan 0.000 0.506 235 K N 0.681 121.090 120.400 0.015 0.000 2.057 235 K HA -0.205 4.115 4.320 0.000 0.000 0.207 235 K C 2.088 178.679 176.600 -0.015 0.000 1.049 235 K CA 1.791 58.080 56.287 0.003 0.000 0.931 235 K CB -0.082 32.420 32.500 0.003 0.000 0.714 235 K HN 0.798 nan 8.250 nan 0.000 0.440 236 Q N 1.307 121.095 119.800 -0.021 0.000 2.152 236 Q HA -0.176 4.164 4.340 0.000 0.000 0.206 236 Q C 1.877 177.815 176.000 -0.104 0.000 0.985 236 Q CA 1.946 57.695 55.803 -0.091 0.000 0.863 236 Q CB -0.361 28.348 28.738 -0.049 0.000 0.904 236 Q HN 0.320 nan 8.270 nan 0.000 0.422 237 A N 0.340 123.176 122.820 0.026 0.000 1.927 237 A HA -0.279 4.041 4.320 0.000 0.000 0.220 237 A C 1.720 179.327 177.584 0.039 0.000 1.185 237 A CA 2.160 54.252 52.037 0.091 0.000 0.639 237 A CB -0.944 18.098 19.000 0.071 0.000 0.820 237 A HN 0.618 nan 8.150 nan 0.000 0.451 238 D N -0.638 119.758 120.400 -0.006 0.000 2.269 238 D HA -0.063 4.577 4.640 0.000 0.000 0.208 238 D C 1.818 178.084 176.300 -0.058 0.000 0.963 238 D CA 0.819 54.810 54.000 -0.015 0.000 0.864 238 D CB -0.018 40.781 40.800 -0.003 0.000 0.936 238 D HN 0.390 nan 8.370 nan 0.000 0.505 239 E N -0.110 120.014 120.200 -0.127 0.000 2.150 239 E HA -0.150 4.200 4.350 0.000 0.000 0.193 239 E C 1.458 177.857 176.600 -0.335 0.000 0.985 239 E CA 0.885 57.179 56.400 -0.176 0.000 0.814 239 E CB -0.142 29.401 29.700 -0.262 0.000 0.752 239 E HN 0.498 nan 8.360 nan 0.000 0.466 240 Y N 0.474 120.695 120.300 -0.132 0.000 2.365 240 Y HA 0.064 4.614 4.550 0.000 0.000 0.293 240 Y C 2.398 178.174 175.900 -0.207 0.000 1.119 240 Y CA 0.483 58.467 58.100 -0.194 0.000 1.203 240 Y CB -0.191 38.177 38.460 -0.154 0.000 1.026 240 Y HN -0.071 nan 8.280 nan 0.000 0.549 241 R N -0.280 120.217 120.500 -0.005 0.000 2.115 241 R HA -0.101 4.239 4.340 0.000 0.000 0.230 241 R C 2.334 178.580 176.300 -0.090 0.000 1.111 241 R CA 0.944 57.021 56.100 -0.037 0.000 0.976 241 R CB -0.324 29.970 30.300 -0.011 0.000 0.870 241 R HN 0.319 nan 8.270 nan 0.000 0.445 242 A N 1.197 123.927 122.820 -0.149 0.000 1.854 242 A HA -0.118 4.202 4.320 0.000 0.000 0.214 242 A C 2.084 179.475 177.584 -0.322 0.000 1.192 242 A CA 0.755 52.681 52.037 -0.184 0.000 0.611 242 A CB -0.590 18.337 19.000 -0.123 0.000 0.832 242 A HN 0.293 nan 8.150 nan 0.000 0.442 243 L N -0.529 120.325 121.223 -0.615 0.000 2.042 243 L HA -0.226 4.114 4.340 0.000 0.000 0.210 243 L C 2.857 179.585 176.870 -0.235 0.000 1.076 243 L CA 1.618 56.170 54.840 -0.480 0.000 0.749 243 L CB -0.483 41.345 42.059 -0.385 0.000 0.893 243 L HN 0.443 nan 8.230 nan 0.000 0.432 244 A N 0.127 122.826 122.820 -0.201 0.000 1.873 244 A HA -0.283 4.037 4.320 0.000 0.000 0.218 244 A C 2.268 179.779 177.584 -0.121 0.000 1.193 244 A CA 1.999 53.931 52.037 -0.176 0.000 0.629 244 A CB -0.652 18.260 19.000 -0.147 0.000 0.826 244 A HN 0.462 nan 8.150 nan 0.000 0.447 245 R N -0.912 119.541 120.500 -0.079 0.000 2.120 245 R HA -0.133 4.207 4.340 0.000 0.000 0.234 245 R C 2.201 178.501 176.300 -0.001 0.000 1.123 245 R CA 1.639 57.724 56.100 -0.025 0.000 0.975 245 R CB -0.197 30.098 30.300 -0.008 0.000 0.866 245 R HN 0.372 nan 8.270 nan 0.000 0.446 246 K N 0.053 120.444 120.400 -0.015 0.000 2.026 246 K HA -0.081 4.239 4.320 0.000 0.000 0.208 246 K C 1.899 178.518 176.600 0.032 0.000 1.048 246 K CA 1.059 57.362 56.287 0.026 0.000 0.929 246 K CB -0.339 32.185 32.500 0.040 0.000 0.713 246 K HN -0.058 nan 8.250 nan 0.000 0.439 247 V N 0.151 120.040 119.914 -0.042 0.000 2.490 247 V HA -0.196 3.924 4.120 0.000 0.000 0.250 247 V C 2.089 178.250 176.094 0.112 0.000 1.061 247 V CA 1.406 63.679 62.300 -0.045 0.000 1.064 247 V CB -0.304 31.387 31.823 -0.220 0.000 0.670 247 V HN 0.066 nan 8.190 nan 0.000 0.461 248 V N -0.033 119.934 119.914 0.089 0.000 2.453 248 V HA -0.165 3.955 4.120 0.000 0.000 0.247 248 V C 1.805 178.009 176.094 0.183 0.000 1.048 248 V CA 1.940 64.368 62.300 0.213 0.000 1.049 248 V CB -0.447 31.463 31.823 0.145 0.000 0.672 248 V HN 0.596 nan 8.190 nan 0.000 0.457 249 D N -0.332 120.140 120.400 0.121 0.000 2.339 249 D HA 0.046 4.686 4.640 0.000 0.000 0.217 249 D C 0.626 176.992 176.300 0.110 0.000 1.050 249 D CA 0.008 54.070 54.000 0.103 0.000 0.856 249 D CB -0.131 40.715 40.800 0.077 0.000 0.922 249 D HN 0.385 nan 8.370 nan 0.000 0.518 250 N N 1.192 119.976 118.700 0.141 0.000 2.513 250 N HA -0.012 4.728 4.740 0.000 0.000 0.268 250 N C 0.542 176.133 175.510 0.135 0.000 1.180 250 N CA 0.305 53.448 53.050 0.154 0.000 0.948 250 N CB 0.821 39.446 38.487 0.230 0.000 1.083 250 N HN -0.300 nan 8.380 nan 0.000 0.455 251 K N 1.955 122.418 120.400 0.104 0.000 2.491 251 K HA 0.255 4.576 4.320 0.000 0.000 0.211 251 K C -0.498 176.141 176.600 0.064 0.000 1.210 251 K CA -0.270 56.063 56.287 0.076 0.000 1.003 251 K CB 0.333 32.867 32.500 0.058 0.000 1.009 251 K HN 0.424 nan 8.250 nan 0.000 0.577 252 L N 3.202 124.471 121.223 0.076 0.000 2.536 252 L HA 0.269 4.609 4.340 0.000 0.000 0.282 252 L C -1.277 175.617 176.870 0.039 0.000 1.147 252 L CA 0.478 55.353 54.840 0.058 0.000 0.936 252 L CB -0.684 41.416 42.059 0.069 0.000 1.279 252 L HN 0.151 nan 8.230 nan 0.000 0.461 253 L N 6.186 127.420 121.223 0.019 0.000 2.342 253 L HA 0.577 4.917 4.340 0.000 0.000 0.276 253 L C -0.321 176.542 176.870 -0.011 0.000 0.997 253 L CA -0.373 54.462 54.840 -0.009 0.000 0.838 253 L CB 2.035 44.090 42.059 -0.006 0.000 1.224 253 L HN 0.334 nan 8.230 nan 0.000 0.416 254 V N 4.533 124.434 119.914 -0.022 0.000 3.130 254 V HA 0.542 4.662 4.120 0.000 0.000 0.310 254 V C -0.717 175.364 176.094 -0.021 0.000 1.158 254 V CA -0.592 61.699 62.300 -0.014 0.000 1.029 254 V CB 3.038 34.858 31.823 -0.004 0.000 1.057 254 V HN 0.522 nan 8.190 nan 0.000 0.436 255 I N 6.386 126.948 120.570 -0.013 0.000 2.312 255 I HA 0.363 4.533 4.170 0.000 0.000 0.291 255 I C -1.927 174.183 176.117 -0.011 0.000 1.031 255 I CA -1.567 59.725 61.300 -0.013 0.000 1.293 255 I CB 1.598 39.593 38.000 -0.009 0.000 1.403 255 I HN 0.565 nan 8.210 nan 0.000 0.484 256 P HA 0.077 nan 4.420 nan 0.000 0.273 256 P C -1.089 176.209 177.300 -0.004 0.000 1.250 256 P CA -0.363 62.731 63.100 -0.009 0.000 0.793 256 P CB 0.659 32.350 31.700 -0.015 0.000 1.011 257 N N 0.828 119.528 118.700 0.001 0.000 2.804 257 N HA 0.279 5.019 4.740 0.000 0.000 0.251 257 N C -2.527 172.988 175.510 0.009 0.000 1.250 257 N CA -1.428 51.625 53.050 0.004 0.000 0.820 257 N CB 0.477 38.968 38.487 0.007 0.000 1.156 257 N HN 0.292 nan 8.380 nan 0.000 0.512 258 P HA -0.041 nan 4.420 nan 0.000 0.267 258 P C -0.532 176.780 177.300 0.021 0.000 1.195 258 P CA 0.063 63.173 63.100 0.016 0.000 0.773 258 P CB 0.525 32.234 31.700 0.015 0.000 0.837 259 I N -1.698 118.890 120.570 0.030 0.000 2.863 259 I HA 0.644 4.814 4.170 0.000 0.000 0.311 259 I C 0.337 176.473 176.117 0.031 0.000 1.026 259 I CA -0.902 60.415 61.300 0.028 0.000 1.077 259 I CB 0.675 38.691 38.000 0.028 0.000 1.262 259 I HN 0.269 nan 8.210 nan 0.000 0.461 260 T N 0.014 114.580 114.554 0.020 0.000 2.899 260 T HA 0.319 4.670 4.350 0.000 0.000 0.284 260 T C 0.910 175.608 174.700 -0.003 0.000 1.004 260 T CA -0.523 61.583 62.100 0.011 0.000 1.043 260 T CB 0.910 69.781 68.868 0.004 0.000 1.013 260 T HN 0.794 nan 8.240 nan 0.000 0.518 261 M N 1.247 120.829 119.600 -0.030 0.000 2.106 261 M HA -0.141 4.340 4.480 0.000 0.000 0.259 261 M C 1.478 177.750 176.300 -0.047 0.000 1.068 261 M CA 1.874 57.130 55.300 -0.073 0.000 1.100 261 M CB -1.152 31.373 32.600 -0.125 0.000 1.351 261 M HN 0.733 nan 8.290 nan 0.000 0.404 262 D N -0.155 120.228 120.400 -0.029 0.000 2.117 262 D HA -0.183 4.457 4.640 0.000 0.000 0.197 262 D C 1.886 178.185 176.300 -0.002 0.000 0.987 262 D CA 1.768 55.758 54.000 -0.016 0.000 0.829 262 D CB -0.430 40.363 40.800 -0.011 0.000 0.961 262 D HN 0.603 nan 8.370 nan 0.000 0.460 263 E N 0.332 120.534 120.200 0.004 0.000 2.110 263 E HA -0.156 4.194 4.350 0.000 0.000 0.193 263 E C 2.169 178.783 176.600 0.022 0.000 0.988 263 E CA 0.301 56.711 56.400 0.017 0.000 0.804 263 E CB -0.079 29.632 29.700 0.019 0.000 0.745 263 E HN 0.113 nan 8.360 nan 0.000 0.458 264 L N 1.697 122.928 121.223 0.012 0.000 2.017 264 L HA -0.180 4.160 4.340 0.000 0.000 0.208 264 L C 1.915 178.795 176.870 0.015 0.000 1.073 264 L CA 1.836 56.684 54.840 0.013 0.000 0.745 264 L CB -0.209 41.853 42.059 0.004 0.000 0.894 264 L HN 0.019 nan 8.230 nan 0.000 0.432 265 E N -0.544 119.658 120.200 0.003 0.000 2.110 265 E HA -0.239 4.111 4.350 0.000 0.000 0.193 265 E C 2.009 178.629 176.600 0.032 0.000 0.988 265 E CA 1.424 57.829 56.400 0.009 0.000 0.804 265 E CB -0.180 29.515 29.700 -0.009 0.000 0.745 265 E HN 0.646 nan 8.360 nan 0.000 0.458 266 E N 0.626 120.847 120.200 0.034 0.000 2.110 266 E HA -0.183 4.167 4.350 0.000 0.000 0.193 266 E C 2.075 178.730 176.600 0.092 0.000 0.988 266 E CA 0.546 56.975 56.400 0.050 0.000 0.804 266 E CB -0.030 29.693 29.700 0.039 0.000 0.745 266 E HN 0.082 nan 8.360 nan 0.000 0.458 267 L N 0.784 122.066 121.223 0.098 0.000 2.093 267 L HA -0.127 4.213 4.340 0.000 0.000 0.208 267 L C 1.920 178.920 176.870 0.216 0.000 1.085 267 L CA 1.518 56.453 54.840 0.158 0.000 0.755 267 L CB -0.184 41.917 42.059 0.071 0.000 0.904 267 L HN 0.121 nan 8.230 nan 0.000 0.435 268 L N -1.457 119.838 121.223 0.120 0.000 2.478 268 L HA -0.099 4.241 4.340 0.000 0.000 0.223 268 L C 2.214 179.171 176.870 0.146 0.000 1.140 268 L CA 0.186 55.098 54.840 0.120 0.000 0.842 268 L CB -0.309 41.784 42.059 0.056 0.000 0.953 268 L HN 0.322 nan 8.230 nan 0.000 0.452 269 M N -0.674 119.001 119.600 0.124 0.000 2.160 269 M HA -0.159 4.321 4.480 0.000 0.000 0.264 269 M C 2.081 178.431 176.300 0.084 0.000 1.073 269 M CA 1.371 56.721 55.300 0.082 0.000 1.142 269 M CB -0.828 31.802 32.600 0.050 0.000 1.358 269 M HN 0.216 nan 8.290 nan 0.000 0.422 270 E N -0.264 120.004 120.200 0.113 0.000 2.267 270 E HA -0.138 4.212 4.350 0.000 0.000 0.197 270 E C -0.349 176.117 176.600 -0.222 0.000 0.998 270 E CA 0.778 57.161 56.400 -0.029 0.000 0.830 270 E CB 0.278 29.991 29.700 0.021 0.000 0.751 270 E HN 0.198 nan 8.360 nan 0.000 0.491 271 F N 0.000 119.954 119.950 0.007 0.000 2.286 271 F HA 0.000 4.527 4.527 0.000 0.000 0.279 271 F CA 0.000 58.005 58.000 0.009 0.000 1.383 271 F CB 0.000 39.008 39.000 0.014 0.000 1.145 271 F HN 0.000 nan 8.300 nan 0.000 0.574