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 1wc7_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIELTQSPAI MAASPGEKVT ITcSATSXGV NYMHWFQQKP GTSPKLWIYS DATA SEQUENCE TSNLASAVPA RFSGSGSGTS YSLTISRMEA EDAATYYcQQ RSTYPFTFGG DATA SEQUENCE GTKLELKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.312 176.300 0.020 0.000 2.045 1 D CA 0.000 54.013 54.000 0.021 0.000 0.868 1 D CB 0.000 40.811 40.800 0.018 0.000 0.688 2 I N 1.717 122.298 120.570 0.018 0.000 2.372 2 I HA 0.055 4.225 4.170 -0.001 0.000 0.298 2 I C 0.957 177.080 176.117 0.009 0.000 1.137 2 I CA 0.021 61.329 61.300 0.012 0.000 1.314 2 I CB 0.209 38.212 38.000 0.004 0.000 1.444 2 I HN 0.219 nan 8.210 nan 0.000 0.541 3 E N 8.616 128.827 120.200 0.017 0.000 2.289 3 E HA 0.301 4.651 4.350 -0.001 0.000 0.278 3 E C -1.475 175.140 176.600 0.024 0.000 1.032 3 E CA -0.385 56.028 56.400 0.022 0.000 0.854 3 E CB 1.303 31.020 29.700 0.027 0.000 1.046 3 E HN 0.522 nan 8.360 nan 0.000 0.409 4 L N 3.596 124.835 121.223 0.027 0.000 2.322 4 L HA 0.344 4.684 4.340 -0.001 0.000 0.281 4 L C 0.051 176.954 176.870 0.055 0.000 1.014 4 L CA -0.758 54.099 54.840 0.028 0.000 0.815 4 L CB 1.994 44.050 42.059 -0.006 0.000 1.247 4 L HN 0.545 nan 8.230 nan 0.000 0.421 5 T N -0.115 114.476 114.554 0.061 0.000 2.771 5 T HA 0.565 4.914 4.350 -0.001 0.000 0.281 5 T C -0.433 174.327 174.700 0.100 0.000 0.982 5 T CA -0.929 61.218 62.100 0.078 0.000 0.978 5 T CB 1.332 70.241 68.868 0.069 0.000 0.930 5 T HN 0.500 nan 8.240 nan 0.000 0.447 6 Q N 1.675 121.548 119.800 0.122 0.000 2.312 6 Q HA 0.651 4.990 4.340 -0.001 0.000 0.263 6 Q C -0.538 175.544 176.000 0.136 0.000 0.995 6 Q CA -0.952 54.947 55.803 0.160 0.000 0.853 6 Q CB 2.101 30.962 28.738 0.206 0.000 1.300 6 Q HN 0.881 nan 8.270 nan 0.000 0.448 7 S N 1.654 117.438 115.700 0.139 0.000 2.541 7 S HA 0.732 5.202 4.470 -0.001 0.000 0.280 7 S C -2.757 171.903 174.600 0.099 0.000 1.112 7 S CA -1.318 56.944 58.200 0.102 0.000 0.925 7 S CB 1.898 65.147 63.200 0.080 0.000 1.067 7 S HN 0.375 nan 8.310 nan 0.000 0.479 8 P HA 0.424 nan 4.420 nan 0.000 0.280 8 P C 0.897 178.239 177.300 0.070 0.000 1.272 8 P CA -0.534 62.605 63.100 0.065 0.000 0.819 8 P CB 0.986 32.715 31.700 0.048 0.000 1.122 9 A N 0.689 123.544 122.820 0.057 0.000 1.908 9 A HA 0.168 4.488 4.320 -0.001 0.000 0.218 9 A C 1.414 179.023 177.584 0.041 0.000 1.181 9 A CA 2.476 54.544 52.037 0.052 0.000 0.627 9 A CB -1.306 17.717 19.000 0.038 0.000 0.818 9 A HN 0.715 nan 8.150 nan 0.000 0.445 10 I N -1.928 118.662 120.570 0.034 0.000 2.994 10 I HA 0.808 4.977 4.170 -0.001 0.000 0.306 10 I C -0.594 175.545 176.117 0.036 0.000 1.195 10 I CA -0.836 60.482 61.300 0.029 0.000 1.001 10 I CB 1.324 39.330 38.000 0.009 0.000 1.244 10 I HN 0.765 nan 8.210 nan 0.000 0.437 11 M N 2.991 122.618 119.600 0.045 0.000 2.447 11 M HA 0.788 5.268 4.480 -0.001 0.000 0.292 11 M C -0.966 175.375 176.300 0.069 0.000 1.083 11 M CA -0.518 54.812 55.300 0.050 0.000 0.907 11 M CB 1.308 33.938 32.600 0.050 0.000 1.829 11 M HN 2.283 nan 8.290 nan 0.000 0.518 12 A N 2.411 125.275 122.820 0.074 0.000 2.267 12 A HA 0.941 5.260 4.320 -0.001 0.000 0.315 12 A C -0.231 177.408 177.584 0.092 0.000 1.297 12 A CA -0.150 51.952 52.037 0.108 0.000 0.865 12 A CB 0.628 19.715 19.000 0.146 0.000 1.165 12 A HN 1.265 nan 8.150 nan 0.000 0.513 13 A N 2.147 125.014 122.820 0.079 0.000 2.294 13 A HA 0.808 5.128 4.320 -0.001 0.000 0.330 13 A C 0.496 178.109 177.584 0.048 0.000 1.133 13 A CA -0.374 51.695 52.037 0.052 0.000 0.836 13 A CB 0.607 19.625 19.000 0.030 0.000 1.190 13 A HN 1.126 nan 8.150 nan 0.000 0.492 14 S N 1.270 116.989 115.700 0.030 0.000 2.616 14 S HA 0.563 5.033 4.470 -0.001 0.000 0.277 14 S C -2.754 171.842 174.600 -0.007 0.000 1.234 14 S CA -1.354 56.854 58.200 0.014 0.000 1.028 14 S CB 0.583 63.793 63.200 0.016 0.000 0.988 14 S HN 0.512 nan 8.310 nan 0.000 0.522 15 P HA 0.173 nan 4.420 nan 0.000 0.264 15 P C 1.117 178.399 177.300 -0.029 0.000 1.183 15 P CA 1.243 64.326 63.100 -0.028 0.000 0.763 15 P CB 0.022 31.702 31.700 -0.032 0.000 0.807 16 G N 1.245 110.021 108.800 -0.040 0.000 2.212 16 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.266 16 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.266 16 G C 0.278 175.153 174.900 -0.042 0.000 0.978 16 G CA 0.098 45.172 45.100 -0.044 0.000 0.632 16 G HN 0.631 nan 8.290 nan 0.000 0.537 17 E N 0.628 120.807 120.200 -0.034 0.000 2.366 17 E HA 0.439 4.789 4.350 -0.001 0.000 0.266 17 E C 0.505 177.079 176.600 -0.043 0.000 1.051 17 E CA -0.519 55.864 56.400 -0.029 0.000 0.884 17 E CB 0.412 30.104 29.700 -0.013 0.000 1.006 17 E HN 0.330 nan 8.360 nan 0.000 0.417 18 K N 2.089 122.465 120.400 -0.041 0.000 2.185 18 K HA 0.308 4.628 4.320 -0.001 0.000 0.271 18 K C -1.416 175.154 176.600 -0.050 0.000 1.013 18 K CA -0.510 55.745 56.287 -0.053 0.000 0.943 18 K CB 1.007 33.480 32.500 -0.046 0.000 0.998 18 K HN 0.223 nan 8.250 nan 0.000 0.468 19 V N 3.133 123.005 119.914 -0.070 0.000 2.668 19 V HA 0.317 4.437 4.120 -0.001 0.000 0.304 19 V C -1.104 174.937 176.094 -0.088 0.000 1.071 19 V CA -0.776 61.484 62.300 -0.067 0.000 0.894 19 V CB 2.181 33.960 31.823 -0.074 0.000 1.008 19 V HN 0.953 nan 8.190 nan 0.000 0.425 20 T N 5.987 120.502 114.554 -0.065 0.000 2.861 20 T HA 0.766 5.116 4.350 -0.001 0.000 0.287 20 T C -0.611 174.061 174.700 -0.046 0.000 1.003 20 T CA -0.388 61.669 62.100 -0.071 0.000 0.977 20 T CB 1.670 70.515 68.868 -0.037 0.000 0.996 20 T HN 0.395 nan 8.240 nan 0.000 0.448 21 I N 2.102 122.630 120.570 -0.070 0.000 2.969 21 I HA 0.621 4.791 4.170 -0.001 0.000 0.307 21 I C -0.368 175.891 176.117 0.236 0.000 1.149 21 I CA -1.038 60.289 61.300 0.044 0.000 1.008 21 I CB 2.765 40.753 38.000 -0.020 0.000 1.232 21 I HN 0.751 nan 8.210 nan 0.000 0.435 22 T N 0.276 115.083 114.554 0.421 0.000 2.937 22 T HA 0.255 4.604 4.350 -0.001 0.000 0.297 22 T C -0.832 174.095 174.700 0.378 0.000 0.991 22 T CA -0.552 61.833 62.100 0.475 0.000 0.990 22 T CB 1.045 70.064 68.868 0.252 0.000 0.991 22 T HN 0.653 nan 8.240 nan 0.000 0.440 23 c N 4.537 123.253 118.600 0.192 0.000 2.311 23 c HA 0.701 5.270 4.570 -0.001 0.000 0.357 23 c C 1.195 175.330 174.090 0.075 0.000 1.086 23 c CA 0.125 56.427 56.329 -0.045 0.000 1.486 23 c CB -2.438 39.841 42.510 -0.385 0.000 1.974 23 c HN 1.097 nan 8.230 nan 0.000 0.508 24 S N 3.896 119.657 115.700 0.101 0.000 2.438 24 S HA 0.757 5.227 4.470 -0.001 0.000 0.293 24 S C -0.014 174.631 174.600 0.075 0.000 1.141 24 S CA -0.178 58.087 58.200 0.107 0.000 1.080 24 S CB 0.776 64.036 63.200 0.099 0.000 0.978 24 S HN 1.189 nan 8.310 nan 0.000 0.479 25 A N 2.062 124.928 122.820 0.078 0.000 2.340 25 A HA 0.709 5.029 4.320 -0.001 0.000 0.331 25 A C 1.224 178.836 177.584 0.047 0.000 1.140 25 A CA 0.069 52.138 52.037 0.053 0.000 0.801 25 A CB 0.242 19.271 19.000 0.049 0.000 1.234 25 A HN 1.086 nan 8.150 nan 0.000 0.469 26 T N -1.110 113.465 114.554 0.035 0.000 3.051 26 T HA 0.137 4.486 4.350 -0.001 0.000 0.269 26 T C 0.846 175.563 174.700 0.029 0.000 1.127 26 T CA 1.366 63.484 62.100 0.030 0.000 1.107 26 T CB -0.245 68.638 68.868 0.025 0.000 0.898 26 T HN 0.880 nan 8.240 nan 0.000 0.517 30 V N -0.142 119.829 119.914 0.095 0.000 3.103 30 V HA 0.639 4.758 4.120 -0.001 0.000 0.318 30 V C 0.849 176.958 176.094 0.025 0.000 1.114 30 V CA -1.004 61.300 62.300 0.007 0.000 1.020 30 V CB 1.989 33.752 31.823 -0.100 0.000 1.085 30 V HN 0.618 nan 8.190 nan 0.000 0.446 31 N N -0.708 117.935 118.700 -0.096 0.000 2.368 31 N HA 0.198 4.938 4.740 -0.001 0.000 0.176 31 N C -0.936 174.524 175.510 -0.083 0.000 1.021 31 N CA 0.806 53.756 53.050 -0.166 0.000 0.888 31 N CB 0.139 38.382 38.487 -0.407 0.000 0.995 31 N HN 0.673 nan 8.380 nan 0.000 0.437 32 Y N -0.095 120.057 120.300 -0.247 0.000 2.504 32 Y HA 0.454 5.004 4.550 -0.000 0.000 0.344 32 Y C -0.804 174.561 175.900 -0.892 0.000 1.023 32 Y CA -1.494 56.330 58.100 -0.461 0.000 1.020 32 Y CB 1.215 39.417 38.460 -0.429 0.000 1.282 32 Y HN -0.150 nan 8.280 nan 0.000 0.454 33 M N 3.910 123.012 119.600 -0.830 0.000 2.300 33 M HA 0.455 4.935 4.480 -0.001 0.000 0.348 33 M C -1.258 174.661 176.300 -0.635 0.000 1.151 33 M CA -0.173 54.610 55.300 -0.862 0.000 1.046 33 M CB 0.542 32.686 32.600 -0.759 0.000 1.647 33 M HN 0.528 nan 8.290 nan 0.000 0.451 34 H N 2.582 121.468 119.070 -0.306 0.000 2.621 34 H HA 0.575 5.131 4.556 -0.001 0.000 0.360 34 H C -1.552 173.616 175.328 -0.266 0.000 1.163 34 H CA -0.411 55.532 56.048 -0.176 0.000 1.194 34 H CB 1.102 30.778 29.762 -0.143 0.000 1.649 34 H HN 0.770 nan 8.280 nan 0.000 0.532 35 W N 0.976 122.244 121.300 -0.053 0.000 3.127 35 W HA 0.477 5.137 4.660 -0.000 0.000 0.330 35 W C -1.259 175.153 176.519 -0.179 0.000 1.187 35 W CA -0.459 56.925 57.345 0.065 0.000 1.198 35 W CB 1.229 30.774 29.460 0.142 0.000 1.408 35 W HN 0.295 nan 8.180 nan 0.000 0.529 36 F N 1.078 121.385 119.950 0.595 0.000 2.611 36 F HA 0.541 5.068 4.527 -0.001 0.000 0.324 36 F C -0.050 175.905 175.800 0.259 0.000 1.061 36 F CA -1.306 56.949 58.000 0.425 0.000 0.954 36 F CB 1.960 41.166 39.000 0.344 0.000 1.301 36 F HN 0.142 nan 8.300 nan 0.000 0.482 37 Q N 2.014 121.888 119.800 0.123 0.000 2.321 37 Q HA 0.364 4.704 4.340 -0.001 0.000 0.270 37 Q C -1.776 174.048 176.000 -0.294 0.000 1.032 37 Q CA -0.704 54.831 55.803 -0.446 0.000 0.784 37 Q CB 2.410 30.434 28.738 -1.191 0.000 1.264 37 Q HN 0.840 nan 8.270 nan 0.000 0.448 38 Q N 3.447 123.051 119.800 -0.326 0.000 2.330 38 Q HA 0.438 4.778 4.340 -0.001 0.000 0.269 38 Q C -1.619 174.250 176.000 -0.219 0.000 1.022 38 Q CA -0.485 55.219 55.803 -0.166 0.000 0.796 38 Q CB 1.650 30.383 28.738 -0.008 0.000 1.271 38 Q HN 0.473 nan 8.270 nan 0.000 0.450 39 K N 4.535 124.844 120.400 -0.151 0.000 2.323 39 K HA 0.455 4.775 4.320 -0.001 0.000 0.259 39 K C -2.591 173.971 176.600 -0.063 0.000 0.947 39 K CA -2.120 54.094 56.287 -0.121 0.000 0.819 39 K CB 1.839 34.271 32.500 -0.114 0.000 1.109 39 K HN 0.435 nan 8.250 nan 0.000 0.429 40 P HA -0.180 nan 4.420 nan 0.000 0.262 40 P C 0.564 177.855 177.300 -0.016 0.000 1.151 40 P CA 1.562 64.649 63.100 -0.021 0.000 0.757 40 P CB 0.354 32.048 31.700 -0.010 0.000 0.754 41 G N 1.597 110.392 108.800 -0.009 0.000 2.184 41 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.264 41 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.264 41 G C 0.298 175.193 174.900 -0.009 0.000 0.975 41 G CA 0.502 45.598 45.100 -0.007 0.000 0.642 41 G HN 0.853 nan 8.290 nan 0.000 0.536 42 T N -2.054 112.492 114.554 -0.013 0.000 2.942 42 T HA 0.748 5.097 4.350 -0.001 0.000 0.289 42 T C 0.274 174.967 174.700 -0.011 0.000 1.044 42 T CA 0.280 62.374 62.100 -0.009 0.000 1.023 42 T CB 2.027 70.891 68.868 -0.007 0.000 1.123 42 T HN 0.501 nan 8.240 nan 0.000 0.512 43 S N 2.872 118.569 115.700 -0.004 0.000 2.576 43 S HA 0.412 4.881 4.470 -0.001 0.000 0.276 43 S C -2.192 172.418 174.600 0.017 0.000 1.339 43 S CA -0.700 57.496 58.200 -0.007 0.000 1.039 43 S CB -0.041 63.160 63.200 0.001 0.000 0.902 43 S HN 0.656 nan 8.310 nan 0.000 0.516 44 P HA 0.188 nan 4.420 nan 0.000 0.269 44 P C -0.794 176.616 177.300 0.183 0.000 1.217 44 P CA -0.130 63.024 63.100 0.089 0.000 0.783 44 P CB 0.372 32.093 31.700 0.035 0.000 0.898 45 K N 1.022 121.587 120.400 0.275 0.000 2.371 45 K HA 0.434 4.753 4.320 -0.001 0.000 0.251 45 K C -0.826 176.067 176.600 0.488 0.000 0.934 45 K CA -1.119 55.374 56.287 0.344 0.000 0.798 45 K CB 1.335 34.033 32.500 0.329 0.000 1.204 45 K HN 0.197 nan 8.250 nan 0.000 0.427 46 L N 2.684 124.127 121.223 0.367 0.000 2.559 46 L HA -0.088 4.251 4.340 -0.001 0.000 0.282 46 L C 0.046 177.089 176.870 0.289 0.000 1.232 46 L CA 1.165 56.099 54.840 0.158 0.000 0.885 46 L CB -0.052 42.029 42.059 0.037 0.000 1.131 46 L HN 0.802 nan 8.230 nan 0.000 0.498 47 W N 4.637 125.855 121.300 -0.137 0.000 4.019 47 W HA 0.305 4.965 4.660 -0.000 0.000 0.212 47 W C -0.055 176.426 176.519 -0.064 0.000 0.900 47 W CA -0.254 57.039 57.345 -0.087 0.000 2.352 47 W CB 0.394 29.826 29.460 -0.047 0.000 1.066 47 W HN 0.256 nan 8.180 nan 0.000 0.765 48 I N 1.428 122.106 120.570 0.180 0.000 2.433 48 I HA 0.220 4.390 4.170 -0.001 0.000 0.292 48 I C -0.893 175.325 176.117 0.168 0.000 1.001 48 I CA -1.142 60.212 61.300 0.090 0.000 1.119 48 I CB 1.667 39.723 38.000 0.094 0.000 1.289 48 I HN -0.069 nan 8.210 nan 0.000 0.438 49 Y N 2.135 122.430 120.300 -0.008 0.000 2.524 49 Y HA 0.588 5.138 4.550 -0.001 0.000 0.344 49 Y C 0.503 176.395 175.900 -0.014 0.000 1.012 49 Y CA -1.489 56.636 58.100 0.041 0.000 1.068 49 Y CB 1.577 39.975 38.460 -0.103 0.000 1.249 49 Y HN 0.604 nan 8.280 nan 0.000 0.468 50 S N 1.582 117.358 115.700 0.126 0.000 3.682 50 S HA -0.284 4.185 4.470 -0.001 0.000 0.354 50 S C 0.726 174.974 174.600 -0.587 0.000 1.034 50 S CA 1.169 59.005 58.200 -0.606 0.000 1.084 50 S CB -2.350 60.463 63.200 -0.644 0.000 0.903 50 S HN 1.263 nan 8.310 nan 0.000 0.470 51 T N -1.620 112.749 114.554 -0.307 0.000 12.127 51 T HA -0.324 4.026 4.350 -0.001 0.000 0.407 51 T C 1.108 175.802 174.700 -0.011 0.000 1.530 51 T CA 2.632 64.680 62.100 -0.086 0.000 2.499 51 T CB -1.782 67.103 68.868 0.027 0.000 2.756 51 T HN 1.630 nan 8.240 nan 0.000 0.804 52 S N -0.575 115.031 115.700 -0.156 0.000 2.733 52 S HA 0.321 4.791 4.470 -0.001 0.000 0.270 52 S C -0.211 174.230 174.600 -0.265 0.000 1.062 52 S CA -0.300 57.814 58.200 -0.144 0.000 1.256 52 S CB 0.350 63.489 63.200 -0.101 0.000 1.187 52 S HN 0.422 nan 8.310 nan 0.000 0.666 53 N N 3.459 121.853 118.700 -0.510 0.000 2.415 53 N HA 0.389 5.128 4.740 -0.001 0.000 0.246 53 N C -0.338 174.851 175.510 -0.535 0.000 1.078 53 N CA -0.240 52.388 53.050 -0.703 0.000 0.942 53 N CB 0.575 38.217 38.487 -1.408 0.000 1.140 53 N HN 0.421 nan 8.380 nan 0.000 0.501 54 L N 1.236 122.299 121.223 -0.267 0.000 2.543 54 L HA 0.058 4.398 4.340 -0.001 0.000 0.285 54 L C 1.197 178.004 176.870 -0.104 0.000 1.236 54 L CA -0.013 54.704 54.840 -0.204 0.000 0.871 54 L CB -0.035 41.914 42.059 -0.182 0.000 1.121 54 L HN 0.486 nan 8.230 nan 0.000 0.501 55 A N 2.925 125.625 122.820 -0.199 0.000 2.240 55 A HA 0.308 4.628 4.320 -0.001 0.000 0.292 55 A C 0.371 177.808 177.584 -0.244 0.000 1.121 55 A CA -0.367 51.591 52.037 -0.132 0.000 0.851 55 A CB 0.711 19.609 19.000 -0.170 0.000 1.167 55 A HN 0.667 nan 8.150 nan 0.000 0.503 56 S N -0.492 115.106 115.700 -0.170 0.000 2.575 56 S HA 0.352 4.822 4.470 -0.001 0.000 0.295 56 S C 1.023 175.498 174.600 -0.208 0.000 1.267 56 S CA 1.038 59.151 58.200 -0.144 0.000 1.074 56 S CB -0.522 62.630 63.200 -0.081 0.000 0.829 56 S HN 2.342 nan 8.310 nan 0.000 0.497 57 A N 2.956 125.679 122.820 -0.162 0.000 2.905 57 A HA -0.136 4.183 4.320 -0.001 0.000 0.260 57 A C 0.211 177.654 177.584 -0.235 0.000 1.398 57 A CA 0.691 52.651 52.037 -0.128 0.000 0.840 57 A CB -2.379 16.592 19.000 -0.048 0.000 1.059 57 A HN 0.832 nan 8.150 nan 0.000 0.647 58 V N 0.832 120.511 119.914 -0.391 0.000 2.407 58 V HA 0.472 4.592 4.120 -0.001 0.000 0.278 58 V C -1.780 174.250 176.094 -0.107 0.000 1.037 58 V CA -1.411 60.570 62.300 -0.532 0.000 0.900 58 V CB 1.140 32.335 31.823 -1.047 0.000 0.983 58 V HN 0.383 nan 8.190 nan 0.000 0.459 59 P HA 0.143 nan 4.420 nan 0.000 0.268 59 P C 0.663 178.069 177.300 0.176 0.000 1.204 59 P CA -0.100 63.125 63.100 0.209 0.000 0.768 59 P CB 0.825 32.703 31.700 0.296 0.000 0.842 60 A N 4.168 127.020 122.820 0.054 0.000 2.178 60 A HA -0.210 4.109 4.320 -0.001 0.000 0.218 60 A C 1.846 179.423 177.584 -0.011 0.000 1.157 60 A CA 1.177 53.223 52.037 0.015 0.000 0.689 60 A CB -0.793 18.201 19.000 -0.011 0.000 0.787 60 A HN 0.663 nan 8.150 nan 0.000 0.465 61 R N -2.065 118.402 120.500 -0.057 0.000 2.235 61 R HA 0.079 4.419 4.340 -0.001 0.000 0.213 61 R C -0.449 175.726 176.300 -0.209 0.000 1.059 61 R CA 0.279 56.281 56.100 -0.164 0.000 0.997 61 R CB -0.424 29.725 30.300 -0.252 0.000 0.884 61 R HN 0.311 nan 8.270 nan 0.000 0.462 62 F N 2.255 122.185 119.950 -0.034 0.000 2.438 62 F HA 0.254 4.780 4.527 -0.001 0.000 0.356 62 F C 0.617 176.359 175.800 -0.098 0.000 1.099 62 F CA -0.310 57.661 58.000 -0.049 0.000 1.185 62 F CB 1.325 40.328 39.000 0.006 0.000 1.115 62 F HN 0.088 nan 8.300 nan 0.000 0.526 63 S N 1.880 117.625 115.700 0.075 0.000 2.588 63 S HA 0.942 5.412 4.470 -0.001 0.000 0.275 63 S C -0.635 173.916 174.600 -0.082 0.000 1.130 63 S CA -0.732 57.457 58.200 -0.019 0.000 0.855 63 S CB 1.888 65.065 63.200 -0.038 0.000 1.116 63 S HN 0.880 nan 8.310 nan 0.000 0.472 64 G N 0.172 108.922 108.800 -0.082 0.000 2.524 64 G HA2 0.768 4.727 3.960 -0.001 0.000 0.310 64 G HA3 0.768 4.727 3.960 -0.001 0.000 0.310 64 G C -0.616 174.304 174.900 0.033 0.000 1.279 64 G CA -0.270 44.785 45.100 -0.074 0.000 0.974 64 G HN 1.722 nan 8.290 nan 0.000 0.484 65 S N -0.417 115.364 115.700 0.134 0.000 2.755 65 S HA 0.950 5.419 4.470 -0.001 0.000 0.286 65 S C 0.076 174.833 174.600 0.262 0.000 1.207 65 S CA 0.408 58.702 58.200 0.155 0.000 0.892 65 S CB 1.303 64.532 63.200 0.048 0.000 1.240 65 S HN 2.673 nan 8.310 nan 0.000 0.525 66 G N -0.131 108.689 108.800 0.035 0.000 2.343 66 G HA2 0.446 4.406 3.960 -0.001 0.000 0.562 66 G HA3 0.446 4.406 3.960 -0.001 0.000 0.562 66 G C -0.613 173.809 174.900 -0.797 0.000 1.269 66 G CA 0.115 45.004 45.100 -0.351 0.000 1.011 66 G HN 1.975 nan 8.290 nan 0.000 0.498 67 S N -1.562 113.310 115.700 -1.379 0.000 2.578 67 S HA 0.668 5.138 4.470 -0.001 0.000 0.285 67 S C 1.126 175.399 174.600 -0.545 0.000 1.126 67 S CA 1.201 58.917 58.200 -0.805 0.000 0.878 67 S CB 0.843 63.862 63.200 -0.301 0.000 1.091 67 S HN 2.900 nan 8.310 nan 0.000 0.450 68 G N 3.237 111.979 108.800 -0.096 0.000 3.284 68 G HA2 -0.418 3.542 3.960 -0.001 0.000 0.351 68 G HA3 -0.418 3.542 3.960 -0.001 0.000 0.351 68 G C 1.253 176.250 174.900 0.162 0.000 1.232 68 G CA 2.144 47.284 45.100 0.067 0.000 1.001 68 G HN 1.904 nan 8.290 nan 0.000 0.639 69 T N -1.900 112.688 114.554 0.057 0.000 3.040 69 T HA 0.528 4.877 4.350 -0.001 0.000 0.250 69 T C 0.704 175.460 174.700 0.094 0.000 1.058 69 T CA 1.471 63.624 62.100 0.090 0.000 0.988 69 T CB 0.112 69.006 68.868 0.044 0.000 0.993 69 T HN 1.360 nan 8.240 nan 0.000 0.519 70 S N 0.211 115.904 115.700 -0.010 0.000 2.733 70 S HA 0.686 5.155 4.470 -0.001 0.000 0.294 70 S C -1.898 172.614 174.600 -0.146 0.000 1.149 70 S CA -0.673 57.528 58.200 0.002 0.000 1.034 70 S CB 0.641 63.829 63.200 -0.020 0.000 1.015 70 S HN 0.385 nan 8.310 nan 0.000 0.486 71 Y N 1.591 121.958 120.300 0.111 0.000 2.570 71 Y HA 0.691 5.240 4.550 -0.001 0.000 0.345 71 Y C 0.311 176.382 175.900 0.286 0.000 1.014 71 Y CA -0.537 57.669 58.100 0.177 0.000 1.063 71 Y CB 2.531 41.093 38.460 0.170 0.000 1.272 71 Y HN 0.687 nan 8.280 nan 0.000 0.477 72 S N 1.662 117.634 115.700 0.453 0.000 2.595 72 S HA 0.704 5.174 4.470 -0.001 0.000 0.281 72 S C -1.751 172.843 174.600 -0.010 0.000 1.117 72 S CA -0.904 57.452 58.200 0.260 0.000 0.873 72 S CB 2.218 65.471 63.200 0.089 0.000 1.108 72 S HN 0.637 nan 8.310 nan 0.000 0.477 73 L N 1.803 122.766 121.223 -0.433 0.000 2.372 73 L HA 0.647 4.987 4.340 -0.001 0.000 0.273 73 L C -1.281 175.342 176.870 -0.411 0.000 0.989 73 L CA 0.010 54.373 54.840 -0.795 0.000 0.841 73 L CB 1.430 42.423 42.059 -1.776 0.000 1.225 73 L HN 0.828 nan 8.230 nan 0.000 0.414 74 T N 5.325 119.734 114.554 -0.241 0.000 2.823 74 T HA 0.514 4.864 4.350 -0.001 0.000 0.279 74 T C 0.004 174.625 174.700 -0.132 0.000 0.998 74 T CA -0.331 61.674 62.100 -0.159 0.000 0.994 74 T CB 1.797 70.599 68.868 -0.109 0.000 0.960 74 T HN 0.393 nan 8.240 nan 0.000 0.448 75 I N 3.551 124.015 120.570 -0.177 0.000 2.313 75 I HA 0.087 4.257 4.170 -0.001 0.000 0.286 75 I C 1.670 177.660 176.117 -0.211 0.000 1.091 75 I CA -0.378 60.751 61.300 -0.285 0.000 1.216 75 I CB 0.910 38.741 38.000 -0.282 0.000 1.434 75 I HN 0.840 nan 8.210 nan 0.000 0.487 76 S N 4.351 119.933 115.700 -0.197 0.000 2.378 76 S HA -0.236 4.234 4.470 -0.001 0.000 0.229 76 S C 1.206 175.734 174.600 -0.119 0.000 1.052 76 S CA 1.507 59.626 58.200 -0.134 0.000 1.084 76 S CB -0.443 62.685 63.200 -0.120 0.000 0.950 76 S HN 0.731 nan 8.310 nan 0.000 0.440 77 R N 0.073 120.487 120.500 -0.142 0.000 2.515 77 R HA 0.741 5.081 4.340 -0.001 0.000 0.291 77 R C -0.688 175.534 176.300 -0.130 0.000 1.046 77 R CA -0.614 55.420 56.100 -0.110 0.000 0.914 77 R CB 0.249 30.499 30.300 -0.084 0.000 1.191 77 R HN 0.271 nan 8.270 nan 0.000 0.435 78 M N 1.874 121.415 119.600 -0.099 0.000 2.245 78 M HA 0.192 4.671 4.480 -0.001 0.000 0.335 78 M C -0.378 175.878 176.300 -0.074 0.000 1.155 78 M CA 0.754 56.002 55.300 -0.087 0.000 1.055 78 M CB 0.439 33.013 32.600 -0.043 0.000 1.670 78 M HN 0.690 nan 8.290 nan 0.000 0.447 79 E N 2.962 123.125 120.200 -0.062 0.000 2.278 79 E HA 0.403 4.752 4.350 -0.001 0.000 0.272 79 E C 0.175 176.779 176.600 0.006 0.000 0.890 79 E CA 0.149 56.530 56.400 -0.031 0.000 0.770 79 E CB 1.584 31.263 29.700 -0.035 0.000 1.212 79 E HN 0.848 nan 8.360 nan 0.000 0.415 80 A N 3.634 126.452 122.820 -0.004 0.000 1.985 80 A HA -0.307 4.012 4.320 -0.001 0.000 0.223 80 A C 1.571 179.167 177.584 0.019 0.000 1.189 80 A CA 2.397 54.429 52.037 -0.008 0.000 0.658 80 A CB -0.526 18.456 19.000 -0.029 0.000 0.820 80 A HN 0.705 nan 8.150 nan 0.000 0.464 81 E N -0.472 119.758 120.200 0.050 0.000 2.274 81 E HA -0.149 4.200 4.350 -0.001 0.000 0.194 81 E C 0.646 177.328 176.600 0.137 0.000 0.996 81 E CA 0.910 57.361 56.400 0.086 0.000 0.840 81 E CB -0.360 29.411 29.700 0.118 0.000 0.772 81 E HN 0.581 nan 8.360 nan 0.000 0.491 82 D N 1.589 122.096 120.400 0.179 0.000 2.348 82 D HA 0.027 4.667 4.640 -0.001 0.000 0.216 82 D C 0.559 176.994 176.300 0.226 0.000 0.970 82 D CA 0.539 54.736 54.000 0.328 0.000 0.889 82 D CB -0.082 40.890 40.800 0.286 0.000 0.912 82 D HN 0.167 nan 8.370 nan 0.000 0.524 83 A N 0.498 123.374 122.820 0.093 0.000 2.488 83 A HA 0.525 4.845 4.320 -0.001 0.000 0.249 83 A C 0.445 177.969 177.584 -0.101 0.000 1.083 83 A CA 0.504 52.562 52.037 0.035 0.000 0.768 83 A CB 0.275 19.286 19.000 0.018 0.000 1.017 83 A HN 0.233 nan 8.150 nan 0.000 0.496 84 A N 1.761 124.456 122.820 -0.208 0.000 2.375 84 A HA 0.650 4.970 4.320 -0.001 0.000 0.299 84 A C -0.261 177.038 177.584 -0.475 0.000 1.044 84 A CA -0.274 51.531 52.037 -0.387 0.000 0.585 84 A CB -0.088 18.565 19.000 -0.579 0.000 1.438 84 A HN 0.959 nan 8.150 nan 0.000 0.574 85 T N 1.081 115.345 114.554 -0.482 0.000 2.806 85 T HA 0.600 4.950 4.350 -0.001 0.000 0.290 85 T C -1.280 173.010 174.700 -0.682 0.000 0.966 85 T CA 0.564 62.376 62.100 -0.479 0.000 1.060 85 T CB -0.001 68.624 68.868 -0.405 0.000 0.927 85 T HN 0.334 nan 8.240 nan 0.000 0.485 86 Y N 1.824 121.941 120.300 -0.305 0.000 2.352 86 Y HA 0.484 5.034 4.550 -0.001 0.000 0.339 86 Y C -0.606 175.213 175.900 -0.135 0.000 0.992 86 Y CA -1.022 57.005 58.100 -0.121 0.000 1.100 86 Y CB 1.194 39.683 38.460 0.049 0.000 1.192 86 Y HN 0.558 nan 8.280 nan 0.000 0.458 87 Y N 2.405 122.998 120.300 0.487 0.000 2.328 87 Y HA 0.406 4.956 4.550 -0.001 0.000 0.333 87 Y C 0.578 176.692 175.900 0.358 0.000 0.958 87 Y CA -1.667 56.660 58.100 0.377 0.000 1.167 87 Y CB 0.698 39.310 38.460 0.254 0.000 1.151 87 Y HN 0.805 nan 8.280 nan 0.000 0.470 88 c N 1.854 120.445 118.600 -0.015 0.000 2.769 88 c HA 0.832 5.401 4.570 -0.001 0.000 0.296 88 c C -0.054 173.862 174.090 -0.289 0.000 1.538 88 c CA -0.227 55.515 56.329 -0.978 0.000 2.178 88 c CB 0.444 41.978 42.510 -1.626 0.000 2.077 88 c HN 1.030 nan 8.230 nan 0.000 0.648 89 Q N -1.815 117.714 119.800 -0.451 0.000 2.934 89 Q HA 0.252 4.591 4.340 -0.001 0.000 0.321 89 Q C -1.726 174.092 176.000 -0.303 0.000 0.834 89 Q CA 0.091 55.699 55.803 -0.324 0.000 0.948 89 Q CB -0.821 27.785 28.738 -0.219 0.000 1.367 89 Q HN 1.142 nan 8.270 nan 0.000 0.540 90 Q N 0.241 119.866 119.800 -0.290 0.000 2.256 90 Q HA 0.771 5.110 4.340 -0.001 0.000 0.257 90 Q C -0.523 175.301 176.000 -0.294 0.000 0.936 90 Q CA -0.625 55.015 55.803 -0.272 0.000 0.903 90 Q CB 1.883 30.498 28.738 -0.206 0.000 1.263 90 Q HN 0.611 nan 8.270 nan 0.000 0.440 91 R N 2.135 122.424 120.500 -0.350 0.000 2.662 91 R HA 0.259 4.599 4.340 -0.001 0.000 0.396 91 R C 0.518 176.632 176.300 -0.310 0.000 1.096 91 R CA 0.030 55.642 56.100 -0.814 0.000 1.081 91 R CB 0.643 30.231 30.300 -1.187 0.000 1.382 91 R HN 0.734 nan 8.270 nan 0.000 0.580 92 S N 0.279 115.893 115.700 -0.143 0.000 2.335 92 S HA -0.013 4.457 4.470 -0.001 0.000 0.216 92 S C 0.807 175.410 174.600 0.006 0.000 1.032 92 S CA 1.125 59.279 58.200 -0.078 0.000 1.000 92 S CB 0.323 63.471 63.200 -0.086 0.000 0.928 92 S HN 0.213 nan 8.310 nan 0.000 0.434 93 T N 1.582 116.157 114.554 0.035 0.000 2.786 93 T HA 0.459 4.808 4.350 -0.001 0.000 0.283 93 T C -1.026 173.718 174.700 0.074 0.000 0.992 93 T CA -0.421 61.721 62.100 0.069 0.000 0.954 93 T CB 0.694 69.594 68.868 0.053 0.000 0.934 93 T HN 0.149 nan 8.240 nan 0.000 0.440 94 Y N 4.011 124.335 120.300 0.040 0.000 2.805 94 Y HA 0.201 4.750 4.550 -0.001 0.000 0.337 94 Y C -1.436 174.425 175.900 -0.064 0.000 1.252 94 Y CA -1.060 56.958 58.100 -0.136 0.000 1.515 94 Y CB 0.040 38.357 38.460 -0.238 0.000 1.305 94 Y HN 0.419 nan 8.280 nan 0.000 0.600 95 P HA 0.186 nan 4.420 nan 0.000 0.286 95 P C -0.866 176.435 177.300 0.002 0.000 1.261 95 P CA -0.529 62.574 63.100 0.005 0.000 0.821 95 P CB 0.594 32.302 31.700 0.013 0.000 1.013 96 F N 0.780 120.655 119.950 -0.125 0.000 2.607 96 F HA 0.132 4.658 4.527 -0.000 0.000 0.374 96 F C 1.437 177.109 175.800 -0.214 0.000 1.104 96 F CA 0.108 57.969 58.000 -0.232 0.000 1.296 96 F CB 0.284 39.117 39.000 -0.277 0.000 1.085 96 F HN 0.267 nan 8.300 nan 0.000 0.584 97 T N 0.370 114.879 114.554 -0.074 0.000 2.907 97 T HA 0.590 4.940 4.350 -0.001 0.000 0.292 97 T C -0.961 173.589 174.700 -0.250 0.000 1.043 97 T CA -0.844 61.197 62.100 -0.099 0.000 1.003 97 T CB 1.744 70.595 68.868 -0.028 0.000 1.084 97 T HN 0.282 nan 8.240 nan 0.000 0.483 98 F N 0.781 120.709 119.950 -0.035 0.000 2.443 98 F HA 0.608 5.134 4.527 -0.001 0.000 0.335 98 F C 1.396 177.177 175.800 -0.032 0.000 1.104 98 F CA -0.566 57.392 58.000 -0.070 0.000 1.013 98 F CB 1.568 40.455 39.000 -0.187 0.000 1.136 98 F HN 1.010 nan 8.300 nan 0.000 0.470 99 G N 1.140 110.073 108.800 0.221 0.000 2.647 99 G HA2 0.237 4.197 3.960 -0.001 0.000 0.234 99 G HA3 0.237 4.197 3.960 -0.001 0.000 0.234 99 G C 1.065 176.131 174.900 0.277 0.000 1.252 99 G CA -0.105 45.109 45.100 0.189 0.000 0.846 99 G HN 0.972 nan 8.290 nan 0.000 0.589 100 G N -0.562 108.369 108.800 0.219 0.000 2.559 100 G HA2 0.458 4.418 3.960 -0.001 0.000 0.216 100 G HA3 0.458 4.418 3.960 -0.001 0.000 0.216 100 G C 1.071 176.154 174.900 0.306 0.000 1.126 100 G CA 0.895 46.125 45.100 0.216 0.000 0.778 100 G HN 2.061 nan 8.290 nan 0.000 0.543 101 G N -1.958 107.049 108.800 0.345 0.000 2.705 101 G HA2 0.130 4.089 3.960 -0.001 0.000 0.686 101 G HA3 0.130 4.089 3.960 -0.001 0.000 0.686 101 G C -0.557 174.371 174.900 0.047 0.000 1.285 101 G CA -0.308 44.849 45.100 0.095 0.000 0.800 101 G HN 0.621 nan 8.290 nan 0.000 0.611 102 T N 2.191 116.735 114.554 -0.016 0.000 2.881 102 T HA 0.546 4.896 4.350 -0.001 0.000 0.290 102 T C 0.002 174.697 174.700 -0.008 0.000 1.000 102 T CA -0.666 61.462 62.100 0.047 0.000 0.978 102 T CB 1.710 70.661 68.868 0.138 0.000 0.997 102 T HN 0.615 nan 8.240 nan 0.000 0.443 103 K N 4.013 124.412 120.400 -0.002 0.000 2.296 103 K HA 0.303 4.622 4.320 -0.001 0.000 0.257 103 K C -0.866 175.751 176.600 0.028 0.000 1.088 103 K CA -0.720 55.553 56.287 -0.022 0.000 0.980 103 K CB 0.323 32.811 32.500 -0.020 0.000 1.430 103 K HN 0.370 nan 8.250 nan 0.000 0.441 104 L N 3.959 125.212 121.223 0.050 0.000 2.325 104 L HA 0.226 4.566 4.340 -0.001 0.000 0.284 104 L C -0.532 176.385 176.870 0.079 0.000 1.089 104 L CA 0.389 55.290 54.840 0.101 0.000 0.836 104 L CB 0.632 42.822 42.059 0.218 0.000 1.184 104 L HN 0.476 nan 8.230 nan 0.000 0.444 105 E N 3.070 123.333 120.200 0.104 0.000 2.221 105 E HA 0.510 4.860 4.350 -0.001 0.000 0.268 105 E C -1.342 175.336 176.600 0.130 0.000 0.933 105 E CA -0.773 55.709 56.400 0.136 0.000 0.809 105 E CB 2.084 31.921 29.700 0.228 0.000 1.190 105 E HN 0.549 nan 8.360 nan 0.000 0.406 106 L N 1.848 123.128 121.223 0.096 0.000 2.325 106 L HA 0.375 4.715 4.340 -0.001 0.000 0.279 106 L C -0.688 176.198 176.870 0.027 0.000 1.054 106 L CA -0.230 54.635 54.840 0.042 0.000 0.804 106 L CB 0.870 42.915 42.059 -0.022 0.000 1.200 106 L HN 0.316 nan 8.230 nan 0.000 0.436 107 K N 4.479 124.892 120.400 0.021 0.000 2.276 107 K HA 0.392 4.711 4.320 -0.001 0.000 0.285 107 K C -0.560 175.933 176.600 -0.177 0.000 1.062 107 K CA -0.356 55.938 56.287 0.011 0.000 0.918 107 K CB 0.648 33.202 32.500 0.089 0.000 1.055 107 K HN 0.703 nan 8.250 nan 0.000 0.477 108 R N 1.390 121.614 120.500 -0.459 0.000 3.121 108 R HA 0.642 4.981 4.340 -0.001 0.000 0.242 108 R C -1.062 175.099 176.300 -0.232 0.000 1.402 108 R CA -1.081 54.801 56.100 -0.362 0.000 1.042 108 R CB 0.360 30.389 30.300 -0.450 0.000 1.410 108 R HN 0.360 nan 8.270 nan 0.000 0.494 109 A N 1.259 123.995 122.820 -0.139 0.000 2.409 109 A HA 0.247 4.567 4.320 -0.001 0.000 0.267 109 A C -0.763 176.862 177.584 0.069 0.000 1.127 109 A CA -0.430 51.599 52.037 -0.013 0.000 0.795 109 A CB -0.229 18.766 19.000 -0.007 0.000 1.061 109 A HN 0.593 nan 8.150 nan 0.000 0.502 110 D N 0.827 121.341 120.400 0.190 0.000 2.515 110 D HA 0.374 5.014 4.640 -0.001 0.000 0.232 110 D C 0.215 176.647 176.300 0.221 0.000 1.157 110 D CA 1.732 55.917 54.000 0.309 0.000 0.871 110 D CB 0.587 41.549 40.800 0.270 0.000 1.200 110 D HN 0.785 nan 8.370 nan 0.000 0.466 111 A N 0.880 123.860 122.820 0.266 0.000 2.437 111 A HA 0.658 4.977 4.320 -0.001 0.000 0.293 111 A C -0.461 177.165 177.584 0.070 0.000 1.038 111 A CA -0.642 51.484 52.037 0.148 0.000 0.708 111 A CB 1.332 20.406 19.000 0.123 0.000 1.251 111 A HN 0.574 nan 8.150 nan 0.000 0.409 112 A N 4.520 127.342 122.820 0.002 0.000 2.520 112 A HA 0.576 4.895 4.320 -0.001 0.000 0.245 112 A C -2.025 175.504 177.584 -0.092 0.000 1.072 112 A CA -0.787 51.182 52.037 -0.113 0.000 0.761 112 A CB -0.550 18.418 19.000 -0.052 0.000 1.004 112 A HN 0.586 nan 8.150 nan 0.000 0.499 113 P HA 0.106 nan 4.420 nan 0.000 0.269 113 P C -0.382 176.914 177.300 -0.008 0.000 1.209 113 P CA 0.184 63.270 63.100 -0.023 0.000 0.776 113 P CB 0.425 31.932 31.700 -0.322 0.000 0.876 114 T N 2.351 116.948 114.554 0.072 0.000 2.811 114 T HA 0.262 4.611 4.350 -0.001 0.000 0.309 114 T C 0.331 175.063 174.700 0.053 0.000 1.005 114 T CA -0.368 61.761 62.100 0.048 0.000 0.955 114 T CB -0.115 68.793 68.868 0.066 0.000 0.970 114 T HN 0.086 nan 8.240 nan 0.000 0.496 115 V N 3.744 123.653 119.914 -0.008 0.000 2.583 115 V HA 0.511 4.631 4.120 -0.001 0.000 0.287 115 V C 0.342 176.401 176.094 -0.059 0.000 1.051 115 V CA -0.566 61.709 62.300 -0.042 0.000 1.010 115 V CB 1.148 32.905 31.823 -0.110 0.000 0.988 115 V HN 0.936 nan 8.190 nan 0.000 0.478 116 S N 4.981 120.631 115.700 -0.083 0.000 2.541 116 S HA 0.776 5.245 4.470 -0.001 0.000 0.280 116 S C -0.711 173.577 174.600 -0.521 0.000 1.112 116 S CA -0.571 57.474 58.200 -0.260 0.000 0.925 116 S CB 2.144 65.320 63.200 -0.041 0.000 1.067 116 S HN 0.597 nan 8.310 nan 0.000 0.479 117 I N 2.322 122.428 120.570 -0.773 0.000 2.582 117 I HA 0.608 4.778 4.170 -0.001 0.000 0.292 117 I C -1.967 173.636 176.117 -0.857 0.000 1.066 117 I CA -1.020 59.908 61.300 -0.619 0.000 1.053 117 I CB 1.428 39.299 38.000 -0.215 0.000 1.241 117 I HN 0.636 nan 8.210 nan 0.000 0.421 118 F N 7.242 127.135 119.950 -0.093 0.000 2.547 118 F HA 0.562 5.088 4.527 -0.001 0.000 0.316 118 F C -2.316 173.287 175.800 -0.328 0.000 1.121 118 F CA -2.360 55.519 58.000 -0.202 0.000 0.911 118 F CB 1.256 40.160 39.000 -0.160 0.000 1.179 118 F HN 0.168 nan 8.300 nan 0.000 0.443 119 P HA 0.230 nan 4.420 nan 0.000 0.276 119 P C -2.691 174.437 177.300 -0.288 0.000 1.252 119 P CA -1.737 60.876 63.100 -0.812 0.000 0.802 119 P CB 0.146 30.994 31.700 -1.421 0.000 1.035 120 P HA -0.031 nan 4.420 nan 0.000 0.260 120 P C 0.701 177.950 177.300 -0.085 0.000 1.185 120 P CA 0.574 63.613 63.100 -0.101 0.000 0.763 120 P CB -0.130 31.532 31.700 -0.064 0.000 0.776 121 S N 2.208 117.867 115.700 -0.069 0.000 2.612 121 S HA 0.031 4.500 4.470 -0.001 0.000 0.253 121 S C 1.652 176.232 174.600 -0.033 0.000 1.346 121 S CA 0.445 58.613 58.200 -0.052 0.000 0.976 121 S CB 0.148 63.319 63.200 -0.048 0.000 0.949 121 S HN 0.472 nan 8.310 nan 0.000 0.584 122 S N 1.092 116.778 115.700 -0.024 0.000 2.335 122 S HA -0.167 4.303 4.470 -0.001 0.000 0.216 122 S C 1.549 176.142 174.600 -0.012 0.000 1.032 122 S CA 1.221 59.414 58.200 -0.012 0.000 1.000 122 S CB -1.408 61.787 63.200 -0.008 0.000 0.928 122 S HN 0.847 nan 8.310 nan 0.000 0.434 123 E N 1.989 122.180 120.200 -0.015 0.000 2.068 123 E HA -0.311 4.039 4.350 -0.001 0.000 0.207 123 E C 2.365 178.956 176.600 -0.015 0.000 1.032 123 E CA 1.868 58.260 56.400 -0.014 0.000 0.839 123 E CB -0.565 29.125 29.700 -0.016 0.000 0.758 123 E HN 0.832 nan 8.360 nan 0.000 0.457 124 Q N 0.788 120.576 119.800 -0.021 0.000 2.014 124 Q HA -0.245 4.094 4.340 -0.001 0.000 0.207 124 Q C 2.363 178.353 176.000 -0.016 0.000 0.993 124 Q CA 1.685 57.475 55.803 -0.022 0.000 0.850 124 Q CB -0.386 28.333 28.738 -0.031 0.000 0.916 124 Q HN 0.358 nan 8.270 nan 0.000 0.417 125 L N 1.096 122.310 121.223 -0.015 0.000 2.081 125 L HA -0.197 4.142 4.340 -0.001 0.000 0.212 125 L C 2.579 179.449 176.870 -0.000 0.000 1.080 125 L CA 2.274 57.111 54.840 -0.005 0.000 0.754 125 L CB -0.430 41.629 42.059 0.000 0.000 0.893 125 L HN 0.627 nan 8.230 nan 0.000 0.433 126 T N -5.939 108.613 114.554 -0.003 0.000 3.055 126 T HA -0.078 4.272 4.350 -0.001 0.000 0.265 126 T C 1.894 176.592 174.700 -0.002 0.000 1.111 126 T CA 0.975 63.075 62.100 -0.001 0.000 1.118 126 T CB -0.075 68.792 68.868 -0.002 0.000 0.909 126 T HN 0.202 nan 8.240 nan 0.000 0.501 127 S N 0.058 115.755 115.700 -0.006 0.000 2.527 127 S HA 0.381 4.851 4.470 -0.001 0.000 0.222 127 S C 1.722 176.319 174.600 -0.005 0.000 0.985 127 S CA 0.714 58.910 58.200 -0.006 0.000 0.921 127 S CB -0.719 62.475 63.200 -0.010 0.000 0.772 127 S HN 1.043 nan 8.310 nan 0.000 0.529 128 G N -0.318 108.480 108.800 -0.003 0.000 2.179 128 G HA2 -0.107 3.852 3.960 -0.001 0.000 0.220 128 G HA3 -0.107 3.852 3.960 -0.001 0.000 0.220 128 G C 0.286 175.184 174.900 -0.004 0.000 0.990 128 G CA -0.097 45.002 45.100 -0.001 0.000 0.646 128 G HN 0.858 nan 8.290 nan 0.000 0.517 129 G N -0.924 107.871 108.800 -0.009 0.000 2.705 129 G HA2 0.980 4.940 3.960 -0.001 0.000 0.299 129 G HA3 0.980 4.940 3.960 -0.001 0.000 0.299 129 G C -0.260 174.628 174.900 -0.019 0.000 1.315 129 G CA 0.028 45.118 45.100 -0.016 0.000 1.045 129 G HN 1.845 nan 8.290 nan 0.000 0.517 130 A N -0.401 122.399 122.820 -0.033 0.000 2.528 130 A HA 0.629 4.949 4.320 -0.001 0.000 0.306 130 A C -0.588 176.945 177.584 -0.085 0.000 1.042 130 A CA -0.165 51.844 52.037 -0.047 0.000 0.950 130 A CB 0.410 19.397 19.000 -0.021 0.000 1.374 130 A HN 1.638 nan 8.150 nan 0.000 0.387 131 S N 0.367 116.003 115.700 -0.107 0.000 2.533 131 S HA 0.725 5.195 4.470 -0.001 0.000 0.271 131 S C -0.784 173.725 174.600 -0.151 0.000 1.143 131 S CA -0.834 57.273 58.200 -0.155 0.000 0.891 131 S CB 1.803 64.923 63.200 -0.133 0.000 1.105 131 S HN 1.326 nan 8.310 nan 0.000 0.468 132 V N 2.230 122.022 119.914 -0.203 0.000 2.347 132 V HA 0.462 4.582 4.120 -0.001 0.000 0.280 132 V C 0.189 176.334 176.094 0.086 0.000 1.021 132 V CA -0.683 61.582 62.300 -0.059 0.000 0.847 132 V CB 0.878 32.710 31.823 0.015 0.000 0.990 132 V HN 0.787 nan 8.190 nan 0.000 0.444 133 V N 2.832 122.824 119.914 0.128 0.000 3.170 133 V HA 0.539 4.659 4.120 -0.001 0.000 0.309 133 V C 0.279 176.484 176.094 0.185 0.000 1.071 133 V CA -0.446 61.914 62.300 0.100 0.000 1.063 133 V CB 1.670 33.419 31.823 -0.124 0.000 1.123 133 V HN 1.067 nan 8.190 nan 0.000 0.464 134 c N 2.930 121.495 118.600 -0.058 0.000 3.096 134 c HA 0.445 5.015 4.570 -0.001 0.000 0.391 134 c C -0.913 173.081 174.090 -0.159 0.000 1.085 134 c CA -0.921 55.321 56.329 -0.146 0.000 1.289 134 c CB -1.160 41.227 42.510 -0.205 0.000 1.685 134 c HN 0.576 nan 8.230 nan 0.000 0.515 135 F N 4.497 124.567 119.950 0.200 0.000 2.418 135 F HA 0.588 5.115 4.527 -0.000 0.000 0.341 135 F C 0.562 176.393 175.800 0.052 0.000 1.120 135 F CA -0.804 57.273 58.000 0.130 0.000 1.232 135 F CB 0.644 39.750 39.000 0.178 0.000 1.175 135 F HN 0.356 nan 8.300 nan 0.000 0.569 136 L N 2.601 123.973 121.223 0.249 0.000 2.784 136 L HA 0.305 4.645 4.340 -0.001 0.000 0.241 136 L C -0.281 176.798 176.870 0.349 0.000 1.352 136 L CA -0.120 54.817 54.840 0.163 0.000 0.911 136 L CB -0.380 41.683 42.059 0.008 0.000 1.227 136 L HN 0.521 nan 8.230 nan 0.000 0.501 137 N N 0.774 119.642 118.700 0.281 0.000 2.416 137 N HA 0.044 4.784 4.740 -0.001 0.000 0.246 137 N C -0.113 175.560 175.510 0.271 0.000 1.260 137 N CA -0.268 52.921 53.050 0.232 0.000 0.897 137 N CB 0.101 38.670 38.487 0.136 0.000 1.110 137 N HN 0.389 nan 8.380 nan 0.000 0.439 138 N N 0.540 119.327 118.700 0.145 0.000 2.676 138 N HA -0.221 4.519 4.740 -0.001 0.000 0.290 138 N C -1.483 174.114 175.510 0.146 0.000 1.109 138 N CA 0.762 53.845 53.050 0.055 0.000 0.779 138 N CB -1.126 37.381 38.487 0.033 0.000 0.947 138 N HN 0.369 nan 8.380 nan 0.000 0.566 139 F N -1.286 118.730 119.950 0.110 0.000 2.631 139 F HA 0.850 5.376 4.527 -0.001 0.000 0.328 139 F C -0.636 175.387 175.800 0.372 0.000 1.067 139 F CA -1.533 56.542 58.000 0.126 0.000 0.969 139 F CB 1.437 40.416 39.000 -0.035 0.000 1.332 139 F HN 0.054 nan 8.300 nan 0.000 0.490 140 Y N 1.710 122.318 120.300 0.514 0.000 2.436 140 Y HA 0.544 5.094 4.550 -0.000 0.000 0.327 140 Y C -3.000 173.259 175.900 0.598 0.000 1.138 140 Y CA -1.971 56.430 58.100 0.502 0.000 1.042 140 Y CB 2.485 41.076 38.460 0.217 0.000 1.302 140 Y HN 0.517 nan 8.280 nan 0.000 0.439 141 P HA 0.217 nan 4.420 nan 0.000 0.306 141 P C 0.129 177.484 177.300 0.092 0.000 1.309 141 P CA -0.221 62.512 63.100 -0.611 0.000 0.759 141 P CB 1.479 32.728 31.700 -0.752 0.000 1.314 142 K N -0.573 119.639 120.400 -0.314 0.000 1.985 142 K HA -0.082 4.237 4.320 -0.001 0.000 0.210 142 K C -0.040 176.659 176.600 0.164 0.000 1.047 142 K CA 1.337 57.436 56.287 -0.312 0.000 0.932 142 K CB -0.921 31.025 32.500 -0.924 0.000 0.716 142 K HN 0.465 nan 8.250 nan 0.000 0.439 143 D N 1.544 121.904 120.400 -0.068 0.000 2.659 143 D HA -0.119 4.520 4.640 -0.001 0.000 0.275 143 D C -0.053 176.242 176.300 -0.009 0.000 1.407 143 D CA 0.921 54.892 54.000 -0.049 0.000 1.033 143 D CB -0.304 40.421 40.800 -0.124 0.000 1.139 143 D HN 0.220 nan 8.370 nan 0.000 0.565 144 I N 2.068 122.715 120.570 0.129 0.000 2.680 144 I HA 0.138 4.308 4.170 -0.001 0.000 0.291 144 I C -1.311 174.893 176.117 0.145 0.000 1.244 144 I CA -0.735 60.608 61.300 0.071 0.000 1.042 144 I CB 2.106 40.075 38.000 -0.051 0.000 1.277 144 I HN 0.021 nan 8.210 nan 0.000 0.423 145 N N 6.148 124.887 118.700 0.065 0.000 2.405 145 N HA 0.587 5.327 4.740 -0.001 0.000 0.299 145 N C -1.459 174.061 175.510 0.017 0.000 1.075 145 N CA -0.224 52.877 53.050 0.086 0.000 0.884 145 N CB 2.169 40.694 38.487 0.063 0.000 1.194 145 N HN 0.332 nan 8.380 nan 0.000 0.491 146 V N 0.899 120.828 119.914 0.025 0.000 2.881 146 V HA 0.884 5.004 4.120 -0.001 0.000 0.316 146 V C 0.131 176.226 176.094 0.002 0.000 1.070 146 V CA -0.795 61.478 62.300 -0.045 0.000 0.976 146 V CB 1.291 33.064 31.823 -0.083 0.000 1.038 146 V HN 0.852 nan 8.190 nan 0.000 0.446 147 K N 1.787 122.156 120.400 -0.053 0.000 2.670 147 K HA 0.424 4.743 4.320 -0.001 0.000 0.274 147 K C -1.129 175.469 176.600 -0.004 0.000 1.068 147 K CA -0.702 55.604 56.287 0.032 0.000 0.967 147 K CB 0.255 32.768 32.500 0.021 0.000 1.297 147 K HN 0.606 nan 8.250 nan 0.000 0.477 148 W N 1.687 122.977 121.300 -0.016 0.000 1.900 148 W HA 0.537 5.197 4.660 -0.001 0.000 0.357 148 W C 0.908 177.416 176.519 -0.020 0.000 1.390 148 W CA 0.559 57.895 57.345 -0.014 0.000 1.428 148 W CB 0.592 30.049 29.460 -0.006 0.000 1.295 148 W HN 0.542 nan 8.180 nan 0.000 0.666 149 K N 1.176 121.720 120.400 0.241 0.000 2.569 149 K HA 0.322 4.642 4.320 -0.001 0.000 0.259 149 K C -1.650 174.991 176.600 0.069 0.000 0.932 149 K CA -0.776 55.571 56.287 0.099 0.000 0.833 149 K CB 2.033 34.544 32.500 0.020 0.000 1.340 149 K HN 0.150 nan 8.250 nan 0.000 0.429 150 I N 2.229 122.789 120.570 -0.016 0.000 2.497 150 I HA 0.185 4.354 4.170 -0.001 0.000 0.284 150 I C -0.472 175.583 176.117 -0.103 0.000 1.060 150 I CA -0.460 60.756 61.300 -0.139 0.000 1.071 150 I CB 1.321 39.159 38.000 -0.270 0.000 1.216 150 I HN 0.707 nan 8.210 nan 0.000 0.442 151 D N 4.946 125.271 120.400 -0.124 0.000 3.012 151 D HA -0.181 4.458 4.640 -0.001 0.000 0.222 151 D C 1.246 177.524 176.300 -0.037 0.000 1.167 151 D CA 1.875 55.835 54.000 -0.067 0.000 0.854 151 D CB -0.968 39.831 40.800 -0.002 0.000 1.107 151 D HN 1.182 nan 8.370 nan 0.000 0.421 152 G N -1.491 107.285 108.800 -0.039 0.000 2.376 152 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.208 152 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.208 152 G C 0.257 175.151 174.900 -0.010 0.000 1.032 152 G CA 0.315 45.400 45.100 -0.024 0.000 0.641 152 G HN 0.902 nan 8.290 nan 0.000 0.503 153 S N 2.256 117.954 115.700 -0.003 0.000 2.513 153 S HA 0.613 5.083 4.470 -0.001 0.000 0.276 153 S C 0.687 175.298 174.600 0.018 0.000 1.254 153 S CA -0.016 58.189 58.200 0.008 0.000 1.053 153 S CB 1.929 65.137 63.200 0.014 0.000 0.958 153 S HN 0.680 nan 8.310 nan 0.000 0.491 154 E N 2.140 122.360 120.200 0.032 0.000 4.472 154 E HA 0.172 4.521 4.350 -0.001 0.000 0.578 154 E C -0.090 176.563 176.600 0.088 0.000 0.804 154 E CA -0.356 56.084 56.400 0.066 0.000 3.893 154 E CB 0.173 29.909 29.700 0.061 0.000 2.177 154 E HN 0.321 nan 8.360 nan 0.000 0.334 155 R N -0.372 120.197 120.500 0.115 0.000 2.879 155 R HA 0.142 4.482 4.340 -0.001 0.000 0.291 155 R C 0.112 176.455 176.300 0.072 0.000 1.246 155 R CA 0.499 56.647 56.100 0.081 0.000 1.083 155 R CB 0.599 30.951 30.300 0.087 0.000 1.274 155 R HN 0.659 nan 8.270 nan 0.000 0.393 156 Q N 2.445 122.267 119.800 0.037 0.000 2.063 156 Q HA 0.136 4.476 4.340 -0.001 0.000 0.194 156 Q C 0.626 176.631 176.000 0.008 0.000 0.974 156 Q CA 1.425 57.249 55.803 0.035 0.000 0.827 156 Q CB -0.631 28.125 28.738 0.030 0.000 0.902 156 Q HN 0.684 nan 8.270 nan 0.000 0.462 157 N N -0.316 118.378 118.700 -0.009 0.000 2.202 157 N HA 0.343 5.083 4.740 -0.001 0.000 0.218 157 N C 0.997 176.471 175.510 -0.059 0.000 1.328 157 N CA 1.352 54.388 53.050 -0.024 0.000 0.884 157 N CB 0.119 38.592 38.487 -0.023 0.000 1.106 157 N HN 0.740 nan 8.380 nan 0.000 0.439 158 G N -1.009 107.755 108.800 -0.060 0.000 2.473 158 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.307 158 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.307 158 G C -0.510 174.308 174.900 -0.137 0.000 0.937 158 G CA 0.477 45.523 45.100 -0.089 0.000 0.947 158 G HN 0.312 nan 8.290 nan 0.000 0.513 159 V N 1.040 120.895 119.914 -0.098 0.000 2.293 159 V HA 0.464 4.584 4.120 -0.001 0.000 0.275 159 V C 0.379 176.464 176.094 -0.015 0.000 1.021 159 V CA -0.561 61.674 62.300 -0.108 0.000 0.815 159 V CB 1.323 33.111 31.823 -0.058 0.000 1.025 159 V HN 0.316 nan 8.190 nan 0.000 0.448 160 L N 5.562 126.774 121.223 -0.019 0.000 2.280 160 L HA 0.585 4.924 4.340 -0.001 0.000 0.287 160 L C 0.003 176.895 176.870 0.037 0.000 1.023 160 L CA -0.395 54.463 54.840 0.030 0.000 0.819 160 L CB 1.131 43.202 42.059 0.021 0.000 1.212 160 L HN 0.496 nan 8.230 nan 0.000 0.420 161 N N 1.438 120.168 118.700 0.050 0.000 2.482 161 N HA 0.491 5.231 4.740 -0.001 0.000 0.279 161 N C -0.540 174.933 175.510 -0.061 0.000 1.182 161 N CA -0.492 52.491 53.050 -0.111 0.000 0.969 161 N CB 1.948 40.226 38.487 -0.349 0.000 1.201 161 N HN 0.429 nan 8.380 nan 0.000 0.523 162 S N 0.172 115.724 115.700 -0.247 0.000 2.461 162 S HA 0.252 4.721 4.470 -0.001 0.000 0.245 162 S C -1.190 173.428 174.600 0.030 0.000 1.039 162 S CA -0.795 57.443 58.200 0.063 0.000 1.077 162 S CB -0.005 63.257 63.200 0.104 0.000 1.171 162 S HN 0.412 nan 8.310 nan 0.000 0.433 163 W N 2.715 124.091 121.300 0.126 0.000 2.030 163 W HA 0.398 5.057 4.660 -0.001 0.000 0.360 163 W C 1.037 177.620 176.519 0.106 0.000 1.370 163 W CA -0.262 57.163 57.345 0.134 0.000 1.433 163 W CB 0.657 30.179 29.460 0.104 0.000 1.204 163 W HN 0.673 nan 8.180 nan 0.000 0.649 164 T N -2.009 112.756 114.554 0.351 0.000 2.858 164 T HA 0.378 4.727 4.350 -0.001 0.000 0.285 164 T C -1.203 173.655 174.700 0.262 0.000 1.052 164 T CA -0.745 61.494 62.100 0.231 0.000 1.009 164 T CB 2.390 71.344 68.868 0.144 0.000 1.241 164 T HN 0.161 nan 8.240 nan 0.000 0.542 165 D N -0.481 120.036 120.400 0.195 0.000 2.384 165 D HA 0.274 4.914 4.640 -0.001 0.000 0.250 165 D C -0.306 176.097 176.300 0.171 0.000 1.029 165 D CA -0.498 53.655 54.000 0.255 0.000 0.990 165 D CB 1.347 42.240 40.800 0.156 0.000 1.175 165 D HN 0.629 nan 8.370 nan 0.000 0.532 166 Q N 1.316 121.201 119.800 0.141 0.000 2.687 166 Q HA -0.118 4.222 4.340 -0.001 0.000 0.341 166 Q C -0.458 175.445 176.000 -0.161 0.000 1.074 166 Q CA 0.589 56.233 55.803 -0.264 0.000 1.115 166 Q CB 0.316 28.940 28.738 -0.190 0.000 0.996 166 Q HN 0.391 nan 8.270 nan 0.000 0.397 167 D N 1.119 121.399 120.400 -0.201 0.000 2.399 167 D HA -0.040 4.599 4.640 -0.001 0.000 0.241 167 D C 0.814 177.051 176.300 -0.105 0.000 1.133 167 D CA 0.463 54.393 54.000 -0.117 0.000 0.890 167 D CB 1.046 41.781 40.800 -0.108 0.000 1.201 167 D HN 0.675 nan 8.370 nan 0.000 0.432 168 S N 2.308 117.966 115.700 -0.070 0.000 2.387 168 S HA -0.133 4.336 4.470 -0.001 0.000 0.226 168 S C 1.978 176.545 174.600 -0.055 0.000 1.026 168 S CA 1.278 59.444 58.200 -0.057 0.000 0.972 168 S CB -0.252 62.926 63.200 -0.038 0.000 0.814 168 S HN 0.590 nan 8.310 nan 0.000 0.477 169 K N 1.568 121.935 120.400 -0.055 0.000 2.305 169 K HA 0.058 4.377 4.320 -0.001 0.000 0.199 169 K C 1.457 178.020 176.600 -0.061 0.000 1.047 169 K CA 1.273 57.531 56.287 -0.049 0.000 0.976 169 K CB -0.637 31.839 32.500 -0.041 0.000 0.765 169 K HN 0.797 nan 8.250 nan 0.000 0.474 170 D N -3.266 117.084 120.400 -0.084 0.000 2.516 170 D HA 0.089 4.728 4.640 -0.001 0.000 0.241 170 D C -0.014 176.202 176.300 -0.141 0.000 1.246 170 D CA 0.721 54.664 54.000 -0.095 0.000 0.808 170 D CB -0.086 40.665 40.800 -0.081 0.000 1.147 170 D HN 0.053 nan 8.370 nan 0.000 0.527 171 S N -0.357 115.243 115.700 -0.168 0.000 3.561 171 S HA -0.149 4.320 4.470 -0.001 0.000 0.318 171 S C 0.472 174.862 174.600 -0.350 0.000 1.181 171 S CA 1.185 59.242 58.200 -0.238 0.000 0.916 171 S CB -2.417 60.645 63.200 -0.230 0.000 0.966 171 S HN 0.910 nan 8.310 nan 0.000 0.550 172 T N -1.915 112.432 114.554 -0.346 0.000 2.841 172 T HA 0.811 5.160 4.350 -0.001 0.000 0.276 172 T C -0.581 173.737 174.700 -0.638 0.000 1.003 172 T CA -0.782 61.068 62.100 -0.417 0.000 0.995 172 T CB 1.164 69.924 68.868 -0.181 0.000 1.260 172 T HN 0.097 nan 8.240 nan 0.000 0.581 173 Y N -0.542 119.548 120.300 -0.351 0.000 2.549 173 Y HA 0.739 5.289 4.550 -0.000 0.000 0.339 173 Y C 0.403 175.771 175.900 -0.887 0.000 1.053 173 Y CA -0.876 56.874 58.100 -0.584 0.000 1.105 173 Y CB 2.488 40.543 38.460 -0.676 0.000 1.258 173 Y HN 0.822 nan 8.280 nan 0.000 0.478 174 S N 2.136 117.729 115.700 -0.179 0.000 2.588 174 S HA 0.713 5.183 4.470 -0.001 0.000 0.275 174 S C -1.286 173.482 174.600 0.279 0.000 1.130 174 S CA -0.929 57.356 58.200 0.141 0.000 0.855 174 S CB 2.237 65.504 63.200 0.111 0.000 1.116 174 S HN 0.672 nan 8.310 nan 0.000 0.472 175 M N 1.417 121.200 119.600 0.304 0.000 2.619 175 M HA 0.690 5.169 4.480 -0.001 0.000 0.297 175 M C -1.382 174.919 176.300 0.001 0.000 1.229 175 M CA -0.302 54.956 55.300 -0.070 0.000 0.860 175 M CB 2.199 34.616 32.600 -0.306 0.000 1.741 175 M HN 0.567 nan 8.290 nan 0.000 0.462 176 S N 2.057 117.701 115.700 -0.094 0.000 2.312 176 S HA 0.329 4.798 4.470 -0.001 0.000 0.173 176 S C -1.081 173.524 174.600 0.009 0.000 1.488 176 S CA -0.497 57.748 58.200 0.075 0.000 1.239 176 S CB 0.723 64.059 63.200 0.227 0.000 1.215 176 S HN 0.758 nan 8.310 nan 0.000 0.438 177 S N 2.804 118.524 115.700 0.033 0.000 2.548 177 S HA 0.539 5.008 4.470 -0.001 0.000 0.277 177 S C -0.102 174.672 174.600 0.290 0.000 1.315 177 S CA 0.189 58.497 58.200 0.179 0.000 1.050 177 S CB 0.481 63.919 63.200 0.396 0.000 0.918 177 S HN 0.657 nan 8.310 nan 0.000 0.497 178 T N 5.655 120.277 114.554 0.113 0.000 2.809 178 T HA 0.374 4.724 4.350 -0.001 0.000 0.284 178 T C -0.717 173.779 174.700 -0.339 0.000 0.992 178 T CA -0.430 61.639 62.100 -0.052 0.000 0.957 178 T CB 0.882 69.722 68.868 -0.046 0.000 0.942 178 T HN 0.639 nan 8.240 nan 0.000 0.439 179 L N 4.284 125.060 121.223 -0.746 0.000 2.264 179 L HA 0.529 4.868 4.340 -0.001 0.000 0.287 179 L C -0.245 176.323 176.870 -0.504 0.000 1.039 179 L CA -0.089 54.205 54.840 -0.909 0.000 0.829 179 L CB 0.508 41.539 42.059 -1.714 0.000 1.211 179 L HN 0.578 nan 8.230 nan 0.000 0.427 180 T N 4.867 119.232 114.554 -0.316 0.000 2.929 180 T HA 0.879 5.229 4.350 -0.001 0.000 0.284 180 T C -0.094 174.511 174.700 -0.159 0.000 1.014 180 T CA -0.075 61.904 62.100 -0.202 0.000 1.051 180 T CB 1.701 70.490 68.868 -0.133 0.000 1.028 180 T HN 0.546 nan 8.240 nan 0.000 0.485 181 L N 0.642 121.799 121.223 -0.111 0.000 2.671 181 L HA 0.918 5.258 4.340 -0.001 0.000 0.259 181 L C 0.405 177.258 176.870 -0.027 0.000 1.021 181 L CA -1.245 53.559 54.840 -0.061 0.000 0.871 181 L CB 0.781 42.812 42.059 -0.048 0.000 1.472 181 L HN 0.930 nan 8.230 nan 0.000 0.410 182 T N -1.056 113.499 114.554 0.001 0.000 2.932 182 T HA 0.220 4.570 4.350 -0.001 0.000 0.312 182 T C 1.327 176.039 174.700 0.021 0.000 1.071 182 T CA 0.904 63.010 62.100 0.010 0.000 1.128 182 T CB 0.451 69.330 68.868 0.019 0.000 0.984 182 T HN 1.364 nan 8.240 nan 0.000 0.549 183 K N 2.485 122.893 120.400 0.014 0.000 2.020 183 K HA -0.216 4.104 4.320 -0.001 0.000 0.212 183 K C 1.574 178.198 176.600 0.039 0.000 1.050 183 K CA 2.753 59.052 56.287 0.021 0.000 0.929 183 K CB -0.690 31.818 32.500 0.013 0.000 0.714 183 K HN 0.826 nan 8.250 nan 0.000 0.443 184 D N 0.359 120.779 120.400 0.034 0.000 2.144 184 D HA -0.160 4.479 4.640 -0.001 0.000 0.199 184 D C 1.853 178.186 176.300 0.055 0.000 0.984 184 D CA 1.135 55.157 54.000 0.037 0.000 0.834 184 D CB -0.064 40.751 40.800 0.024 0.000 0.955 184 D HN 0.303 nan 8.370 nan 0.000 0.465 185 E N -0.118 120.125 120.200 0.071 0.000 2.015 185 E HA -0.249 4.101 4.350 -0.001 0.000 0.191 185 E C 2.553 179.273 176.600 0.200 0.000 0.991 185 E CA 1.371 57.840 56.400 0.115 0.000 0.802 185 E CB -0.633 29.141 29.700 0.124 0.000 0.759 185 E HN 0.568 nan 8.360 nan 0.000 0.447 186 Y N 1.472 121.902 120.300 0.217 0.000 2.173 186 Y HA -0.248 4.302 4.550 -0.001 0.000 0.282 186 Y C 1.913 178.023 175.900 0.349 0.000 1.192 186 Y CA 2.199 60.504 58.100 0.341 0.000 1.176 186 Y CB -1.207 37.374 38.460 0.202 0.000 0.969 186 Y HN 0.221 nan 8.280 nan 0.000 0.519 187 E N -0.382 119.932 120.200 0.189 0.000 2.515 187 E HA -0.125 4.225 4.350 -0.001 0.000 0.201 187 E C 1.727 178.345 176.600 0.030 0.000 1.071 187 E CA 0.744 57.212 56.400 0.115 0.000 0.880 187 E CB -0.211 29.532 29.700 0.071 0.000 0.828 187 E HN 0.767 nan 8.360 nan 0.000 0.540 188 R N 0.083 120.567 120.500 -0.027 0.000 2.317 188 R HA 0.122 4.462 4.340 -0.001 0.000 0.208 188 R C 0.476 176.427 176.300 -0.581 0.000 0.914 188 R CA 0.332 56.256 56.100 -0.293 0.000 1.060 188 R CB 0.305 30.378 30.300 -0.378 0.000 1.015 188 R HN 0.189 nan 8.270 nan 0.000 0.498 189 H N -2.367 116.674 119.070 -0.047 0.000 2.941 189 H HA 0.307 4.863 4.556 -0.001 0.000 0.344 189 H C -0.020 175.153 175.328 -0.258 0.000 1.235 189 H CA -0.897 55.038 56.048 -0.188 0.000 1.149 189 H CB 1.710 31.294 29.762 -0.297 0.000 1.885 189 H HN -0.168 nan 8.280 nan 0.000 0.558 190 N N -0.426 118.108 118.700 -0.277 0.000 2.249 190 N HA 0.015 4.755 4.740 -0.001 0.000 0.239 190 N C -0.235 174.996 175.510 -0.466 0.000 1.185 190 N CA 0.599 53.494 53.050 -0.258 0.000 0.825 190 N CB 0.960 39.372 38.487 -0.125 0.000 1.372 190 N HN 0.748 nan 8.380 nan 0.000 0.472 191 S N 0.800 116.177 115.700 -0.539 0.000 2.601 191 S HA 0.535 5.005 4.470 -0.001 0.000 0.312 191 S C -1.246 173.043 174.600 -0.519 0.000 1.107 191 S CA -0.499 57.412 58.200 -0.482 0.000 1.129 191 S CB -0.274 62.774 63.200 -0.253 0.000 0.982 191 S HN 0.105 nan 8.310 nan 0.000 0.469 192 Y N 1.862 121.950 120.300 -0.354 0.000 2.341 192 Y HA 0.549 5.099 4.550 -0.001 0.000 0.340 192 Y C 0.524 176.385 175.900 -0.064 0.000 0.997 192 Y CA -0.867 57.163 58.100 -0.116 0.000 1.149 192 Y CB 1.180 39.650 38.460 0.017 0.000 1.171 192 Y HN 0.427 nan 8.280 nan 0.000 0.494 193 T N 2.663 117.274 114.554 0.096 0.000 2.812 193 T HA 0.254 4.604 4.350 -0.001 0.000 0.282 193 T C -0.893 173.672 174.700 -0.225 0.000 0.990 193 T CA -0.639 61.425 62.100 -0.059 0.000 0.960 193 T CB 1.023 69.846 68.868 -0.075 0.000 0.948 193 T HN 0.809 nan 8.240 nan 0.000 0.438 194 c N 3.819 122.146 118.600 -0.454 0.000 2.325 194 c HA 0.554 5.123 4.570 -0.001 0.000 0.347 194 c C 0.326 174.160 174.090 -0.425 0.000 1.263 194 c CA -0.333 55.543 56.329 -0.755 0.000 1.806 194 c CB -1.040 40.928 42.510 -0.904 0.000 2.405 194 c HN 1.000 nan 8.230 nan 0.000 0.537 195 E N 3.524 123.505 120.200 -0.364 0.000 2.158 195 E HA 0.678 5.027 4.350 -0.001 0.000 0.271 195 E C -0.747 175.740 176.600 -0.188 0.000 0.911 195 E CA -0.227 56.045 56.400 -0.214 0.000 0.767 195 E CB 1.535 31.150 29.700 -0.142 0.000 1.120 195 E HN 0.906 nan 8.360 nan 0.000 0.405 196 A N 2.954 125.683 122.820 -0.152 0.000 2.331 196 A HA 0.578 4.898 4.320 -0.001 0.000 0.320 196 A C -0.617 176.915 177.584 -0.085 0.000 1.138 196 A CA -0.683 51.270 52.037 -0.141 0.000 0.790 196 A CB 1.362 20.256 19.000 -0.176 0.000 1.206 196 A HN 0.586 nan 8.150 nan 0.000 0.470 197 T N 0.174 114.691 114.554 -0.062 0.000 2.809 197 T HA 0.642 4.991 4.350 -0.001 0.000 0.296 197 T C -0.587 174.122 174.700 0.015 0.000 1.015 197 T CA -0.404 61.684 62.100 -0.020 0.000 0.954 197 T CB 0.343 69.199 68.868 -0.020 0.000 0.950 197 T HN 0.741 nan 8.240 nan 0.000 0.450 198 H N 2.171 121.193 119.070 -0.081 0.000 2.949 198 H HA 0.411 4.966 4.556 -0.001 0.000 0.356 198 H C 0.376 175.692 175.328 -0.020 0.000 1.212 198 H CA -0.770 55.240 56.048 -0.064 0.000 1.136 198 H CB 2.632 32.338 29.762 -0.093 0.000 1.869 198 H HN 0.701 nan 8.280 nan 0.000 0.556 199 K N 0.030 120.366 120.400 -0.107 0.000 2.459 199 K HA -0.020 4.299 4.320 -0.001 0.000 0.193 199 K C 0.986 177.670 176.600 0.139 0.000 1.030 199 K CA 1.318 57.608 56.287 0.005 0.000 1.026 199 K CB 0.152 32.614 32.500 -0.063 0.000 0.809 199 K HN 0.504 nan 8.250 nan 0.000 0.504 200 T N -2.531 112.217 114.554 0.322 0.000 3.085 200 T HA 0.046 4.395 4.350 -0.001 0.000 0.263 200 T C 0.667 175.433 174.700 0.111 0.000 1.127 200 T CA -0.034 62.198 62.100 0.220 0.000 1.103 200 T CB 0.152 69.140 68.868 0.200 0.000 0.921 200 T HN 0.040 nan 8.240 nan 0.000 0.510 201 S N -0.094 115.665 115.700 0.098 0.000 2.677 201 S HA 0.412 4.882 4.470 -0.001 0.000 0.283 201 S C 0.871 175.491 174.600 0.033 0.000 1.159 201 S CA -0.663 57.565 58.200 0.047 0.000 1.001 201 S CB 1.526 64.741 63.200 0.024 0.000 1.032 201 S HN 0.265 nan 8.310 nan 0.000 0.487 202 T N 2.484 117.051 114.554 0.021 0.000 2.881 202 T HA -0.004 4.346 4.350 -0.001 0.000 0.270 202 T C 0.730 175.432 174.700 0.003 0.000 1.068 202 T CA 0.959 63.066 62.100 0.012 0.000 1.131 202 T CB -0.086 68.787 68.868 0.009 0.000 0.871 202 T HN 0.611 nan 8.240 nan 0.000 0.479 203 S N 2.069 117.768 115.700 -0.000 0.000 2.593 203 S HA 0.465 4.935 4.470 -0.001 0.000 0.297 203 S C -2.842 171.748 174.600 -0.017 0.000 1.112 203 S CA -1.719 56.475 58.200 -0.010 0.000 1.043 203 S CB 1.523 64.715 63.200 -0.013 0.000 1.054 203 S HN 0.074 nan 8.310 nan 0.000 0.516 204 P HA 0.281 nan 4.420 nan 0.000 0.268 204 P C -0.530 176.735 177.300 -0.059 0.000 1.541 204 P CA -0.331 62.744 63.100 -0.042 0.000 1.093 204 P CB -0.566 31.107 31.700 -0.045 0.000 1.551 205 I N 3.605 124.138 120.570 -0.062 0.000 2.906 205 I HA -0.036 4.133 4.170 -0.001 0.000 0.301 205 I C 1.365 177.420 176.117 -0.104 0.000 1.221 205 I CA 0.551 61.806 61.300 -0.075 0.000 1.435 205 I CB -0.114 37.840 38.000 -0.077 0.000 1.345 205 I HN 0.194 nan 8.210 nan 0.000 0.558 206 V N 1.863 121.716 119.914 -0.103 0.000 3.156 206 V HA 1.079 5.199 4.120 -0.001 0.000 0.311 206 V C -0.330 175.688 176.094 -0.127 0.000 1.208 206 V CA -0.477 61.742 62.300 -0.135 0.000 1.063 206 V CB 1.649 33.396 31.823 -0.127 0.000 1.098 206 V HN 0.875 nan 8.190 nan 0.000 0.452 207 K N -0.113 120.194 120.400 -0.154 0.000 2.522 207 K HA 0.986 5.306 4.320 -0.001 0.000 0.275 207 K C -0.394 176.144 176.600 -0.104 0.000 1.006 207 K CA -0.212 55.998 56.287 -0.129 0.000 0.890 207 K CB 1.471 33.872 32.500 -0.165 0.000 1.475 207 K HN 2.646 nan 8.250 nan 0.000 0.441 208 S N -0.923 114.758 115.700 -0.032 0.000 2.680 208 S HA 0.747 5.217 4.470 -0.001 0.000 0.284 208 S C -0.791 173.891 174.600 0.137 0.000 1.055 208 S CA -0.379 57.841 58.200 0.034 0.000 0.849 208 S CB -0.184 62.991 63.200 -0.042 0.000 1.068 208 S HN 1.965 nan 8.310 nan 0.000 0.453 209 F N 0.110 120.088 119.950 0.047 0.000 2.782 209 F HA 0.799 5.326 4.527 -0.001 0.000 0.366 209 F C -0.540 175.312 175.800 0.087 0.000 1.171 209 F CA -0.973 57.060 58.000 0.056 0.000 1.064 209 F CB 1.053 40.090 39.000 0.062 0.000 1.449 209 F HN 0.719 nan 8.300 nan 0.000 0.520 210 N N 1.528 120.352 118.700 0.206 0.000 2.531 210 N HA 0.231 4.970 4.740 -0.001 0.000 0.268 210 N C -1.337 174.310 175.510 0.229 0.000 1.023 210 N CA -0.495 52.587 53.050 0.053 0.000 0.896 210 N CB 1.675 40.198 38.487 0.059 0.000 1.233 210 N HN 0.824 nan 8.380 nan 0.000 0.512 211 R N 2.776 123.370 120.500 0.157 0.000 2.585 211 R HA 0.059 4.398 4.340 -0.001 0.000 0.275 211 R C -0.776 175.642 176.300 0.197 0.000 1.018 211 R CA 0.697 56.995 56.100 0.330 0.000 1.072 211 R CB 0.275 30.766 30.300 0.319 0.000 0.953 211 R HN 0.655 nan 8.270 nan 0.000 0.419 212 N N 1.331 120.145 118.700 0.190 0.000 2.591 212 N HA 0.223 4.962 4.740 -0.001 0.000 0.263 212 N C -1.996 173.570 175.510 0.094 0.000 1.308 212 N CA -0.821 52.300 53.050 0.117 0.000 0.837 212 N CB 2.210 40.760 38.487 0.106 0.000 1.548 212 N HN 0.485 nan 8.380 nan 0.000 0.493 213 E N 0.399 120.639 120.200 0.066 0.000 2.263 213 E HA 0.806 5.155 4.350 -0.001 0.000 0.268 213 E C -0.950 175.674 176.600 0.039 0.000 0.884 213 E CA -0.640 55.791 56.400 0.052 0.000 0.766 213 E CB 1.595 31.323 29.700 0.047 0.000 1.196 213 E HN 0.808 nan 8.360 nan 0.000 0.416 214 C N 0.000 119.320 119.300 0.034 0.000 2.653 214 C HA 0.000 4.460 4.460 -0.001 0.000 0.325 214 C CA 0.000 nan 59.018 nan 0.000 1.963 214 C CB 0.000 nan 27.740 nan 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568