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 1h91_1_A DATA FIRST_RESID 2 DATA SEQUENCE KIPNFVVPGK cASVDRNKLW AEQTPNRNSY AGVWYQFALT NNPYQLIEKc DATA SEQUENCE VRNEYSFDGK QFVIKSTGIA YDGNLLKRNG KLYPNPFGEP HLSIDYENSF DATA SEQUENCE AAPLVILETD YSNYAcLYSc IDYNFGYHSD FSFIFSRSAN LADQYVKKcE DATA SEQUENCE AAFKNINVDT TRFVKTVQGS ScPYDTQKTV 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.543 176.600 -0.094 0.000 0.988 2 K CA 0.000 56.244 56.287 -0.072 0.000 0.838 2 K CB 0.000 32.537 32.500 0.061 0.000 1.064 3 I N 2.161 122.627 120.570 -0.174 0.000 2.364 3 I HA 0.187 4.353 4.170 -0.006 0.000 0.241 3 I C -1.380 174.611 176.117 -0.211 0.000 1.082 3 I CA -0.447 60.756 61.300 -0.162 0.000 1.401 3 I CB -1.360 36.546 38.000 -0.157 0.000 1.126 3 I HN 0.135 nan 8.210 nan 0.000 0.429 4 P HA 0.052 nan 4.420 nan 0.000 0.269 4 P C 0.280 177.323 177.300 -0.428 0.000 1.215 4 P CA 0.063 62.878 63.100 -0.475 0.000 0.780 4 P CB 0.137 31.242 31.700 -0.991 0.000 0.898 5 N N 1.354 119.892 118.700 -0.270 0.000 2.573 5 N HA -0.140 4.596 4.740 -0.006 0.000 0.187 5 N C 0.694 176.141 175.510 -0.105 0.000 1.107 5 N CA 0.858 53.826 53.050 -0.136 0.000 0.918 5 N CB -1.029 37.427 38.487 -0.052 0.000 0.966 5 N HN 0.499 nan 8.380 nan 0.000 0.448 6 F N -1.959 117.939 119.950 -0.088 0.000 2.693 6 F HA 0.507 5.030 4.527 -0.006 0.000 0.303 6 F C -0.256 175.472 175.800 -0.121 0.000 1.097 6 F CA -1.036 56.862 58.000 -0.169 0.000 1.330 6 F CB -0.238 38.646 39.000 -0.194 0.000 1.067 6 F HN -0.207 nan 8.300 nan 0.000 0.565 7 V N 2.947 122.729 119.914 -0.219 0.000 2.311 7 V HA 0.456 4.572 4.120 -0.006 0.000 0.275 7 V C -0.260 175.862 176.094 0.047 0.000 1.022 7 V CA -0.808 61.485 62.300 -0.011 0.000 0.830 7 V CB 1.116 32.888 31.823 -0.086 0.000 1.012 7 V HN 0.081 nan 8.190 nan 0.000 0.452 8 V N 7.273 127.146 119.914 -0.069 0.000 2.656 8 V HA 0.471 4.588 4.120 -0.006 0.000 0.307 8 V C -2.434 173.394 176.094 -0.444 0.000 1.051 8 V CA -2.339 59.802 62.300 -0.265 0.000 0.893 8 V CB 2.354 33.862 31.823 -0.524 0.000 0.999 8 V HN 0.609 nan 8.190 nan 0.000 0.426 9 P HA 0.358 nan 4.420 nan 0.000 0.268 9 P C 0.443 177.554 177.300 -0.315 0.000 1.208 9 P CA 1.346 63.858 63.100 -0.980 0.000 0.777 9 P CB 0.441 31.756 31.700 -0.641 0.000 0.875 10 G N 0.843 109.510 108.800 -0.221 0.000 2.796 10 G HA2 -0.137 3.820 3.960 -0.006 0.000 0.571 10 G HA3 -0.137 3.820 3.960 -0.006 0.000 0.571 10 G C -0.737 174.234 174.900 0.117 0.000 1.370 10 G CA -0.259 44.834 45.100 -0.011 0.000 0.856 10 G HN 0.811 nan 8.290 nan 0.000 0.538 11 K N -1.029 119.373 120.400 0.003 0.000 2.202 11 K HA 0.563 4.879 4.320 -0.006 0.000 0.264 11 K C 0.707 177.140 176.600 -0.279 0.000 1.010 11 K CA -0.261 55.984 56.287 -0.070 0.000 0.940 11 K CB 0.609 33.071 32.500 -0.065 0.000 0.983 11 K HN 0.771 nan 8.250 nan 0.000 0.475 12 c N 2.743 121.145 118.600 -0.331 0.000 2.550 12 c HA 0.128 4.694 4.570 -0.006 0.000 0.406 12 c C 0.989 174.936 174.090 -0.239 0.000 1.366 12 c CA -0.054 56.032 56.329 -0.407 0.000 1.712 12 c CB -1.123 41.275 42.510 -0.187 0.000 2.613 12 c HN 0.856 nan 8.230 nan 0.000 0.608 13 A N 4.321 127.023 122.820 -0.197 0.000 2.520 13 A HA 0.332 4.648 4.320 -0.006 0.000 0.235 13 A C 0.603 178.153 177.584 -0.058 0.000 1.065 13 A CA 0.192 52.164 52.037 -0.108 0.000 0.764 13 A CB 0.157 19.095 19.000 -0.103 0.000 1.002 13 A HN 0.919 nan 8.150 nan 0.000 0.502 14 S N 0.173 115.842 115.700 -0.053 0.000 2.505 14 S HA 0.331 4.798 4.470 -0.006 0.000 0.276 14 S C 0.873 175.453 174.600 -0.034 0.000 1.274 14 S CA 0.093 58.272 58.200 -0.034 0.000 1.053 14 S CB 0.929 64.111 63.200 -0.031 0.000 0.919 14 S HN 1.475 nan 8.310 nan 0.000 0.490 15 V N -0.597 119.307 119.914 -0.017 0.000 3.159 15 V HA 0.323 4.439 4.120 -0.006 0.000 0.333 15 V C -0.582 175.507 176.094 -0.010 0.000 1.424 15 V CA -0.635 61.649 62.300 -0.028 0.000 1.125 15 V CB -0.773 31.040 31.823 -0.017 0.000 1.075 15 V HN 0.744 nan 8.190 nan 0.000 0.482 16 D N 1.226 121.627 120.400 0.001 0.000 2.705 16 D HA -0.196 4.441 4.640 -0.006 0.000 0.240 16 D C 1.228 177.551 176.300 0.038 0.000 1.137 16 D CA 1.016 55.024 54.000 0.013 0.000 0.677 16 D CB -0.862 39.939 40.800 0.002 0.000 1.049 16 D HN 0.621 nan 8.370 nan 0.000 0.427 17 R N 0.132 120.664 120.500 0.054 0.000 2.120 17 R HA -0.069 4.268 4.340 -0.006 0.000 0.234 17 R C 1.872 178.247 176.300 0.124 0.000 1.123 17 R CA 0.838 56.996 56.100 0.098 0.000 0.975 17 R CB -0.022 30.339 30.300 0.102 0.000 0.866 17 R HN 0.335 nan 8.270 nan 0.000 0.446 18 N N 0.874 119.623 118.700 0.081 0.000 2.142 18 N HA -0.174 4.563 4.740 -0.006 0.000 0.186 18 N C 1.629 177.222 175.510 0.139 0.000 1.023 18 N CA 0.971 54.082 53.050 0.100 0.000 0.852 18 N CB -0.083 38.434 38.487 0.049 0.000 0.998 18 N HN 0.252 nan 8.380 nan 0.000 0.424 19 K N 1.471 121.927 120.400 0.094 0.000 2.032 19 K HA -0.074 4.242 4.320 -0.006 0.000 0.209 19 K C 2.124 178.780 176.600 0.094 0.000 1.048 19 K CA 0.860 57.194 56.287 0.079 0.000 0.927 19 K CB -0.107 32.421 32.500 0.046 0.000 0.712 19 K HN 0.075 nan 8.250 nan 0.000 0.441 20 L N -0.159 121.126 121.223 0.103 0.000 2.046 20 L HA -0.191 4.145 4.340 -0.006 0.000 0.208 20 L C 2.570 179.527 176.870 0.146 0.000 1.077 20 L CA 1.157 56.053 54.840 0.094 0.000 0.747 20 L CB -0.605 41.502 42.059 0.079 0.000 0.896 20 L HN 0.479 nan 8.230 nan 0.000 0.432 21 W N 1.118 122.425 121.300 0.011 0.000 2.388 21 W HA -0.199 4.457 4.660 -0.007 0.000 0.294 21 W C 2.437 178.965 176.519 0.016 0.000 1.212 21 W CA 1.642 58.997 57.345 0.017 0.000 1.271 21 W CB 0.036 29.512 29.460 0.027 0.000 1.126 21 W HN 0.184 nan 8.180 nan 0.000 0.535 22 A N 0.696 123.629 122.820 0.188 0.000 1.933 22 A HA -0.234 4.082 4.320 -0.006 0.000 0.218 22 A C 1.801 179.388 177.584 0.006 0.000 1.175 22 A CA 1.878 53.966 52.037 0.084 0.000 0.628 22 A CB -0.857 18.206 19.000 0.105 0.000 0.814 22 A HN 0.452 nan 8.150 nan 0.000 0.444 23 E N -0.681 119.528 120.200 0.016 0.000 2.106 23 E HA -0.198 4.148 4.350 -0.006 0.000 0.192 23 E C 2.167 178.751 176.600 -0.027 0.000 0.984 23 E CA 1.388 57.790 56.400 0.004 0.000 0.806 23 E CB -0.124 29.592 29.700 0.026 0.000 0.750 23 E HN 0.751 nan 8.360 nan 0.000 0.458 24 Q N -0.473 119.280 119.800 -0.079 0.000 2.339 24 Q HA 0.026 4.363 4.340 -0.006 0.000 0.205 24 Q C 1.992 177.850 176.000 -0.236 0.000 0.925 24 Q CA 0.779 56.520 55.803 -0.104 0.000 0.898 24 Q CB 0.486 29.138 28.738 -0.143 0.000 1.013 24 Q HN 0.118 nan 8.270 nan 0.000 0.504 25 T N 1.730 116.063 114.554 -0.368 0.000 2.746 25 T HA -0.090 4.257 4.350 -0.006 0.000 0.267 25 T C -1.031 173.512 174.700 -0.262 0.000 1.039 25 T CA 1.120 62.950 62.100 -0.449 0.000 1.142 25 T CB -0.966 67.531 68.868 -0.619 0.000 0.866 25 T HN 0.200 nan 8.240 nan 0.000 0.444 26 P HA 0.092 nan 4.420 nan 0.000 0.233 26 P C 0.844 178.035 177.300 -0.183 0.000 1.167 26 P CA 0.713 63.727 63.100 -0.143 0.000 0.770 26 P CB 0.072 31.710 31.700 -0.103 0.000 0.837 27 N N -0.761 117.799 118.700 -0.233 0.000 2.235 27 N HA 0.102 4.839 4.740 -0.006 0.000 0.209 27 N C 1.302 176.623 175.510 -0.316 0.000 1.122 27 N CA -0.083 52.761 53.050 -0.344 0.000 0.845 27 N CB 0.111 38.275 38.487 -0.539 0.000 1.004 27 N HN 0.068 nan 8.380 nan 0.000 0.499 28 R N 1.708 122.004 120.500 -0.341 0.000 2.103 28 R HA -0.137 4.199 4.340 -0.006 0.000 0.242 28 R C 1.567 177.588 176.300 -0.464 0.000 1.142 28 R CA 1.267 57.074 56.100 -0.488 0.000 0.960 28 R CB -0.791 28.695 30.300 -1.356 0.000 0.858 28 R HN 0.464 nan 8.270 nan 0.000 0.439 29 N N 0.604 119.041 118.700 -0.437 0.000 2.149 29 N HA -0.115 4.622 4.740 -0.006 0.000 0.188 29 N C 1.375 176.866 175.510 -0.032 0.000 1.019 29 N CA 1.577 54.547 53.050 -0.132 0.000 0.857 29 N CB -0.696 37.775 38.487 -0.027 0.000 0.997 29 N HN -0.008 nan 8.380 nan 0.000 0.426 30 S N -0.791 114.839 115.700 -0.118 0.000 2.522 30 S HA -0.022 4.445 4.470 -0.006 0.000 0.227 30 S C 1.052 175.764 174.600 0.187 0.000 0.986 30 S CA -0.050 58.090 58.200 -0.100 0.000 0.929 30 S CB -0.392 62.553 63.200 -0.424 0.000 0.769 30 S HN 0.475 nan 8.310 nan 0.000 0.529 31 Y N 2.232 122.643 120.300 0.185 0.000 2.523 31 Y HA 0.474 5.020 4.550 -0.006 0.000 0.279 31 Y C 1.088 177.131 175.900 0.238 0.000 1.139 31 Y CA -0.454 57.850 58.100 0.340 0.000 1.296 31 Y CB -0.400 38.181 38.460 0.202 0.000 1.045 31 Y HN 0.195 nan 8.280 nan 0.000 0.538 32 A N 0.188 123.166 122.820 0.263 0.000 2.310 32 A HA 0.563 4.879 4.320 -0.006 0.000 0.260 32 A C 1.020 178.584 177.584 -0.034 0.000 1.112 32 A CA 0.528 52.711 52.037 0.242 0.000 0.804 32 A CB -0.836 18.363 19.000 0.332 0.000 1.081 32 A HN 0.915 nan 8.150 nan 0.000 0.499 33 G N -2.322 106.476 108.800 -0.003 0.000 2.548 33 G HA2 0.144 4.100 3.960 -0.006 0.000 0.208 33 G HA3 0.144 4.100 3.960 -0.006 0.000 0.208 33 G C -0.565 174.184 174.900 -0.251 0.000 1.308 33 G CA -0.374 44.629 45.100 -0.162 0.000 0.924 33 G HN 1.616 nan 8.290 nan 0.000 0.540 34 V N 0.243 119.918 119.914 -0.397 0.000 2.407 34 V HA 0.641 4.758 4.120 -0.006 0.000 0.278 34 V C -0.354 175.323 176.094 -0.694 0.000 1.037 34 V CA 0.131 62.159 62.300 -0.453 0.000 0.900 34 V CB 1.102 32.664 31.823 -0.434 0.000 0.983 34 V HN 0.605 nan 8.190 nan 0.000 0.459 35 W N 3.661 124.624 121.300 -0.562 0.000 2.656 35 W HA 0.618 5.274 4.660 -0.007 0.000 0.327 35 W C -0.782 175.271 176.519 -0.777 0.000 1.041 35 W CA -0.603 56.347 57.345 -0.659 0.000 1.229 35 W CB 1.375 30.289 29.460 -0.909 0.000 1.397 35 W HN 0.463 nan 8.180 nan 0.000 0.479 36 Y N 1.488 121.776 120.300 -0.020 0.000 2.308 36 Y HA 0.198 4.745 4.550 -0.006 0.000 0.329 36 Y C 0.633 176.701 175.900 0.279 0.000 1.111 36 Y CA -0.856 57.285 58.100 0.068 0.000 1.179 36 Y CB 1.057 39.584 38.460 0.110 0.000 1.201 36 Y HN 0.294 nan 8.280 nan 0.000 0.483 37 Q N 3.441 123.556 119.800 0.525 0.000 2.307 37 Q HA 0.068 4.405 4.340 -0.006 0.000 0.261 37 Q C 0.083 176.432 176.000 0.581 0.000 1.051 37 Q CA -0.123 56.151 55.803 0.784 0.000 0.911 37 Q CB 0.220 29.368 28.738 0.683 0.000 1.227 37 Q HN 0.902 nan 8.270 nan 0.000 0.418 38 F N 3.932 124.144 119.950 0.437 0.000 2.234 38 F HA 0.276 4.799 4.527 -0.006 0.000 0.296 38 F C 0.096 176.031 175.800 0.225 0.000 1.089 38 F CA 0.908 59.079 58.000 0.285 0.000 1.343 38 F CB 0.534 39.684 39.000 0.250 0.000 1.040 38 F HN 0.567 nan 8.300 nan 0.000 0.498 39 A N 0.167 123.162 122.820 0.291 0.000 2.612 39 A HA 0.649 4.965 4.320 -0.006 0.000 0.293 39 A C -1.715 176.074 177.584 0.341 0.000 1.075 39 A CA -0.319 51.839 52.037 0.202 0.000 0.680 39 A CB 1.138 20.236 19.000 0.164 0.000 1.279 39 A HN 0.496 nan 8.150 nan 0.000 0.411 40 L N -1.057 120.339 121.223 0.289 0.000 2.540 40 L HA 0.926 5.263 4.340 -0.006 0.000 0.256 40 L C -0.251 176.536 176.870 -0.138 0.000 1.001 40 L CA -0.501 54.390 54.840 0.085 0.000 0.843 40 L CB 1.926 43.960 42.059 -0.041 0.000 1.436 40 L HN 0.947 nan 8.230 nan 0.000 0.410 41 T N -1.299 112.955 114.554 -0.500 0.000 2.904 41 T HA 0.226 4.573 4.350 -0.006 0.000 0.290 41 T C 0.340 174.906 174.700 -0.223 0.000 1.018 41 T CA -0.483 61.337 62.100 -0.465 0.000 1.075 41 T CB 0.750 69.223 68.868 -0.657 0.000 0.986 41 T HN 0.725 nan 8.240 nan 0.000 0.523 42 N N 2.623 121.261 118.700 -0.103 0.000 2.236 42 N HA -0.095 4.641 4.740 -0.006 0.000 0.274 42 N C -0.675 174.788 175.510 -0.078 0.000 1.339 42 N CA 0.479 53.520 53.050 -0.014 0.000 0.845 42 N CB -0.535 38.031 38.487 0.132 0.000 1.091 42 N HN 0.724 nan 8.380 nan 0.000 0.489 43 N N 4.631 123.266 118.700 -0.108 0.000 2.448 43 N HA 0.324 5.061 4.740 -0.006 0.000 0.279 43 N C -2.255 173.053 175.510 -0.336 0.000 1.025 43 N CA -1.593 51.334 53.050 -0.204 0.000 0.898 43 N CB 1.738 40.184 38.487 -0.068 0.000 1.303 43 N HN 0.399 nan 8.380 nan 0.000 0.495 44 P HA 0.098 nan 4.420 nan 0.000 0.249 44 P C 0.060 177.043 177.300 -0.529 0.000 1.229 44 P CA 0.522 63.277 63.100 -0.576 0.000 0.788 44 P CB 0.058 31.338 31.700 -0.700 0.000 1.072 45 Y N -0.837 119.356 120.300 -0.178 0.000 2.483 45 Y HA 0.215 4.762 4.550 -0.006 0.000 0.258 45 Y C 1.370 177.235 175.900 -0.058 0.000 1.083 45 Y CA -0.672 57.367 58.100 -0.101 0.000 1.283 45 Y CB 0.032 38.433 38.460 -0.098 0.000 1.178 45 Y HN -0.091 nan 8.280 nan 0.000 0.515 46 Q N 2.016 121.873 119.800 0.095 0.000 2.286 46 Q HA 0.122 4.459 4.340 -0.006 0.000 0.265 46 Q C 0.191 176.307 176.000 0.193 0.000 1.080 46 Q CA 0.453 56.327 55.803 0.117 0.000 0.906 46 Q CB 0.494 29.334 28.738 0.170 0.000 1.227 46 Q HN 0.547 nan 8.270 nan 0.000 0.409 47 L N 4.039 125.352 121.223 0.151 0.000 2.554 47 L HA 0.200 4.537 4.340 -0.006 0.000 0.226 47 L C 0.183 177.180 176.870 0.211 0.000 1.137 47 L CA 0.090 55.060 54.840 0.217 0.000 0.863 47 L CB 0.042 42.183 42.059 0.137 0.000 0.985 47 L HN 0.646 nan 8.230 nan 0.000 0.451 48 I N -0.270 120.369 120.570 0.115 0.000 2.307 48 I HA 0.053 4.219 4.170 -0.006 0.000 0.289 48 I C 1.141 177.197 176.117 -0.102 0.000 1.021 48 I CA -0.004 61.301 61.300 0.009 0.000 1.224 48 I CB 1.707 39.735 38.000 0.047 0.000 1.376 48 I HN 0.050 nan 8.210 nan 0.000 0.470 49 E N 6.075 126.034 120.200 -0.403 0.000 2.060 49 E HA 0.048 4.395 4.350 -0.006 0.000 0.189 49 E C 0.144 176.614 176.600 -0.218 0.000 0.974 49 E CA 0.948 56.988 56.400 -0.599 0.000 0.808 49 E CB 0.573 29.587 29.700 -1.144 0.000 0.768 49 E HN 0.520 nan 8.360 nan 0.000 0.453 50 K N -1.112 119.205 120.400 -0.139 0.000 2.385 50 K HA 0.350 4.666 4.320 -0.006 0.000 0.248 50 K C -0.497 176.119 176.600 0.026 0.000 0.955 50 K CA -0.455 55.805 56.287 -0.046 0.000 0.816 50 K CB 2.169 34.628 32.500 -0.068 0.000 1.250 50 K HN 0.163 nan 8.250 nan 0.000 0.434 51 c N 0.392 119.046 118.600 0.090 0.000 4.432 51 c HA -0.120 4.447 4.570 -0.006 0.000 0.294 51 c C 0.551 174.817 174.090 0.294 0.000 1.398 51 c CA -0.412 56.029 56.329 0.186 0.000 1.988 51 c CB -3.082 39.446 42.510 0.031 0.000 1.251 51 c HN 0.546 nan 8.230 nan 0.000 0.791 52 V N 1.745 121.808 119.914 0.248 0.000 2.425 52 V HA 0.164 4.280 4.120 -0.006 0.000 0.276 52 V C 0.779 177.005 176.094 0.219 0.000 1.017 52 V CA 0.984 63.416 62.300 0.219 0.000 1.062 52 V CB 0.482 32.441 31.823 0.227 0.000 0.997 52 V HN 0.554 nan 8.190 nan 0.000 0.476 53 R N 4.908 125.476 120.500 0.113 0.000 2.409 53 R HA 0.365 4.701 4.340 -0.006 0.000 0.313 53 R C -0.932 175.293 176.300 -0.126 0.000 0.953 53 R CA -0.536 55.506 56.100 -0.096 0.000 0.849 53 R CB 0.822 31.102 30.300 -0.033 0.000 1.171 53 R HN 0.730 nan 8.270 nan 0.000 0.458 54 N N 3.568 122.146 118.700 -0.204 0.000 2.469 54 N HA 0.098 4.834 4.740 -0.006 0.000 0.253 54 N C -1.226 174.243 175.510 -0.069 0.000 0.970 54 N CA -0.367 52.620 53.050 -0.106 0.000 0.940 54 N CB 2.092 40.562 38.487 -0.028 0.000 1.128 54 N HN 0.614 nan 8.380 nan 0.000 0.503 55 E N 2.672 122.810 120.200 -0.102 0.000 2.134 55 E HA 0.226 4.572 4.350 -0.006 0.000 0.278 55 E C -1.162 175.415 176.600 -0.038 0.000 0.959 55 E CA -0.486 55.885 56.400 -0.048 0.000 0.783 55 E CB 0.630 30.286 29.700 -0.073 0.000 1.095 55 E HN 0.338 nan 8.360 nan 0.000 0.399 56 Y N 1.836 122.128 120.300 -0.014 0.000 2.341 56 Y HA 0.342 4.889 4.550 -0.006 0.000 0.337 56 Y C -0.115 175.897 175.900 0.187 0.000 1.014 56 Y CA -0.564 57.601 58.100 0.107 0.000 1.111 56 Y CB 2.212 40.722 38.460 0.084 0.000 1.194 56 Y HN 0.338 nan 8.280 nan 0.000 0.462 57 S N 3.840 119.762 115.700 0.369 0.000 2.502 57 S HA 0.434 4.900 4.470 -0.006 0.000 0.304 57 S C -1.442 173.386 174.600 0.380 0.000 1.097 57 S CA -0.651 57.732 58.200 0.304 0.000 1.045 57 S CB 0.878 64.160 63.200 0.137 0.000 1.019 57 S HN 0.440 nan 8.310 nan 0.000 0.481 58 F N 3.948 123.962 119.950 0.106 0.000 2.410 58 F HA 0.419 4.944 4.527 -0.004 0.000 0.349 58 F C 0.539 176.252 175.800 -0.144 0.000 1.117 58 F CA -1.364 56.525 58.000 -0.187 0.000 1.104 58 F CB 1.069 39.904 39.000 -0.276 0.000 1.122 58 F HN 0.648 nan 8.300 nan 0.000 0.483 59 D N 2.049 121.951 120.400 -0.830 0.000 2.431 59 D HA 0.266 4.903 4.640 -0.006 0.000 0.213 59 D C 1.391 177.207 176.300 -0.807 0.000 1.130 59 D CA 0.495 54.134 54.000 -0.603 0.000 0.834 59 D CB 0.318 40.925 40.800 -0.323 0.000 0.985 59 D HN 0.821 nan 8.370 nan 0.000 0.504 60 G N 1.489 109.287 108.800 -1.670 0.000 2.279 60 G HA2 -0.358 3.598 3.960 -0.006 0.000 0.223 60 G HA3 -0.358 3.598 3.960 -0.006 0.000 0.223 60 G C 1.022 175.564 174.900 -0.597 0.000 1.015 60 G CA 0.510 45.008 45.100 -1.004 0.000 0.621 60 G HN 0.603 nan 8.290 nan 0.000 0.506 61 K N 0.404 120.489 120.400 -0.525 0.000 2.462 61 K HA 0.322 4.638 4.320 -0.006 0.000 0.201 61 K C 0.899 177.461 176.600 -0.064 0.000 1.268 61 K CA 0.974 57.151 56.287 -0.183 0.000 0.933 61 K CB 0.275 32.696 32.500 -0.132 0.000 1.162 61 K HN 0.711 nan 8.250 nan 0.000 0.527 62 Q N -0.291 119.422 119.800 -0.145 0.000 2.687 62 Q HA 0.409 4.745 4.340 -0.006 0.000 0.305 62 Q C -1.444 174.562 176.000 0.010 0.000 1.006 62 Q CA -1.028 54.824 55.803 0.080 0.000 0.763 62 Q CB 1.142 29.972 28.738 0.154 0.000 1.506 62 Q HN -0.022 nan 8.270 nan 0.000 0.459 63 F N 0.180 120.323 119.950 0.322 0.000 2.450 63 F HA 0.565 5.089 4.527 -0.005 0.000 0.332 63 F C -0.335 175.547 175.800 0.137 0.000 1.093 63 F CA -0.930 57.257 58.000 0.313 0.000 1.003 63 F CB 2.113 41.391 39.000 0.463 0.000 1.151 63 F HN 0.264 nan 8.300 nan 0.000 0.474 64 V N 4.562 124.623 119.914 0.246 0.000 2.427 64 V HA 0.451 4.567 4.120 -0.006 0.000 0.286 64 V C -0.006 176.059 176.094 -0.047 0.000 1.034 64 V CA -0.675 61.662 62.300 0.063 0.000 0.893 64 V CB 1.454 33.291 31.823 0.022 0.000 0.982 64 V HN 0.512 nan 8.190 nan 0.000 0.452 65 I N 4.066 124.510 120.570 -0.209 0.000 2.509 65 I HA 0.535 4.702 4.170 -0.006 0.000 0.293 65 I C -0.327 175.641 176.117 -0.249 0.000 1.020 65 I CA -0.759 60.311 61.300 -0.384 0.000 1.088 65 I CB 2.004 39.632 38.000 -0.621 0.000 1.267 65 I HN 0.472 nan 8.210 nan 0.000 0.430 66 K N 3.845 124.137 120.400 -0.181 0.000 2.449 66 K HA 0.480 4.796 4.320 -0.006 0.000 0.257 66 K C -1.038 175.529 176.600 -0.055 0.000 0.989 66 K CA -0.236 55.998 56.287 -0.089 0.000 0.916 66 K CB 1.247 33.715 32.500 -0.054 0.000 1.136 66 K HN 0.618 nan 8.250 nan 0.000 0.439 67 S N 2.129 117.842 115.700 0.022 0.000 2.442 67 S HA 0.401 4.867 4.470 -0.006 0.000 0.297 67 S C -0.494 174.149 174.600 0.070 0.000 1.131 67 S CA -0.668 57.574 58.200 0.069 0.000 1.092 67 S CB 1.377 64.692 63.200 0.190 0.000 0.998 67 S HN 0.741 nan 8.310 nan 0.000 0.478 68 T N -0.056 114.535 114.554 0.061 0.000 2.887 68 T HA 0.976 5.322 4.350 -0.006 0.000 0.292 68 T C 0.096 174.852 174.700 0.094 0.000 1.087 68 T CA -0.345 61.799 62.100 0.072 0.000 1.009 68 T CB 1.898 70.807 68.868 0.069 0.000 1.203 68 T HN 0.939 nan 8.240 nan 0.000 0.518 69 G N 0.234 109.083 108.800 0.082 0.000 2.368 69 G HA2 0.379 4.335 3.960 -0.006 0.000 0.269 69 G HA3 0.379 4.335 3.960 -0.006 0.000 0.269 69 G C -2.009 172.908 174.900 0.029 0.000 1.291 69 G CA -0.761 44.383 45.100 0.074 0.000 0.903 69 G HN 0.804 nan 8.290 nan 0.000 0.483 70 I N 2.079 122.646 120.570 -0.005 0.000 2.321 70 I HA 0.632 4.798 4.170 -0.006 0.000 0.291 70 I C 1.246 177.318 176.117 -0.076 0.000 0.998 70 I CA -0.970 60.308 61.300 -0.035 0.000 1.227 70 I CB 0.266 38.234 38.000 -0.053 0.000 1.368 70 I HN 0.897 nan 8.210 nan 0.000 0.466 71 A N 5.510 128.306 122.820 -0.039 0.000 2.346 71 A HA 0.146 4.463 4.320 -0.006 0.000 0.255 71 A C 0.634 178.174 177.584 -0.073 0.000 1.113 71 A CA 0.197 52.216 52.037 -0.029 0.000 0.798 71 A CB -0.082 18.951 19.000 0.054 0.000 1.073 71 A HN 0.660 nan 8.150 nan 0.000 0.502 72 Y N -0.229 120.087 120.300 0.027 0.000 2.574 72 Y HA -0.138 4.408 4.550 -0.006 0.000 0.294 72 Y C 1.733 177.643 175.900 0.018 0.000 1.142 72 Y CA 1.636 59.749 58.100 0.021 0.000 1.314 72 Y CB 0.028 38.499 38.460 0.018 0.000 0.991 72 Y HN 0.767 nan 8.280 nan 0.000 0.555 73 D N -1.843 118.635 120.400 0.131 0.000 2.339 73 D HA 0.122 4.759 4.640 -0.006 0.000 0.217 73 D C 1.779 178.106 176.300 0.045 0.000 1.050 73 D CA 0.783 54.832 54.000 0.083 0.000 0.856 73 D CB -0.001 40.841 40.800 0.070 0.000 0.922 73 D HN 0.279 nan 8.370 nan 0.000 0.518 74 G N 0.084 108.899 108.800 0.024 0.000 2.175 74 G HA2 -0.262 3.694 3.960 -0.006 0.000 0.244 74 G HA3 -0.262 3.694 3.960 -0.006 0.000 0.244 74 G C 0.110 175.012 174.900 0.003 0.000 0.982 74 G CA -0.132 44.970 45.100 0.003 0.000 0.641 74 G HN 0.403 nan 8.290 nan 0.000 0.527 75 N N 0.161 118.869 118.700 0.014 0.000 2.495 75 N HA 0.543 5.279 4.740 -0.006 0.000 0.280 75 N C 0.395 175.913 175.510 0.013 0.000 1.168 75 N CA -0.491 52.568 53.050 0.015 0.000 0.978 75 N CB 0.842 39.343 38.487 0.024 0.000 1.191 75 N HN 0.039 nan 8.380 nan 0.000 0.497 76 L N 1.333 122.564 121.223 0.014 0.000 2.456 76 L HA 0.244 4.580 4.340 -0.006 0.000 0.272 76 L C 0.166 177.054 176.870 0.030 0.000 1.189 76 L CA 0.203 55.055 54.840 0.020 0.000 0.846 76 L CB -0.665 41.407 42.059 0.021 0.000 1.111 76 L HN 0.385 nan 8.230 nan 0.000 0.475 77 L N 3.273 124.519 121.223 0.037 0.000 2.422 77 L HA 0.543 4.880 4.340 -0.006 0.000 0.264 77 L C -0.600 176.303 176.870 0.054 0.000 0.984 77 L CA -0.526 54.343 54.840 0.047 0.000 0.819 77 L CB 1.668 43.760 42.059 0.054 0.000 1.330 77 L HN 0.662 nan 8.230 nan 0.000 0.410 78 K N 4.272 124.705 120.400 0.056 0.000 2.244 78 K HA 0.681 4.997 4.320 -0.006 0.000 0.260 78 K C -1.129 175.518 176.600 0.079 0.000 0.951 78 K CA -0.722 55.601 56.287 0.060 0.000 0.826 78 K CB 1.038 33.564 32.500 0.043 0.000 1.108 78 K HN 0.571 nan 8.250 nan 0.000 0.433 79 R N 2.840 123.405 120.500 0.109 0.000 2.670 79 R HA 0.348 4.684 4.340 -0.006 0.000 0.289 79 R C -0.769 175.608 176.300 0.129 0.000 0.965 79 R CA -0.977 55.223 56.100 0.166 0.000 0.899 79 R CB 1.350 31.813 30.300 0.271 0.000 1.173 79 R HN 0.686 nan 8.270 nan 0.000 0.456 80 N N 0.608 119.339 118.700 0.052 0.000 2.438 80 N HA 0.463 5.199 4.740 -0.006 0.000 0.282 80 N C -0.151 175.134 175.510 -0.375 0.000 1.037 80 N CA -0.066 52.923 53.050 -0.103 0.000 0.942 80 N CB 2.229 40.677 38.487 -0.065 0.000 1.136 80 N HN 0.725 nan 8.380 nan 0.000 0.481 81 G N 0.718 109.137 108.800 -0.636 0.000 2.658 81 G HA2 0.668 4.625 3.960 -0.006 0.000 0.292 81 G HA3 0.668 4.625 3.960 -0.006 0.000 0.292 81 G C -1.040 173.575 174.900 -0.475 0.000 1.320 81 G CA -0.511 43.933 45.100 -1.094 0.000 0.933 81 G HN 0.349 nan 8.290 nan 0.000 0.476 82 K N -0.776 119.434 120.400 -0.316 0.000 2.502 82 K HA 0.574 4.891 4.320 -0.006 0.000 0.257 82 K C -1.904 174.704 176.600 0.013 0.000 0.938 82 K CA -0.785 55.492 56.287 -0.017 0.000 0.819 82 K CB 2.938 35.553 32.500 0.191 0.000 1.333 82 K HN 0.298 nan 8.250 nan 0.000 0.434 83 L N 3.426 124.761 121.223 0.186 0.000 2.406 83 L HA 0.494 4.831 4.340 -0.006 0.000 0.270 83 L C -1.826 175.230 176.870 0.311 0.000 0.982 83 L CA -0.270 54.668 54.840 0.164 0.000 0.843 83 L CB 0.849 43.090 42.059 0.303 0.000 1.225 83 L HN 0.619 nan 8.230 nan 0.000 0.412 84 Y N 2.915 123.361 120.300 0.244 0.000 2.581 84 Y HA 0.867 5.414 4.550 -0.004 0.000 0.345 84 Y C -2.828 173.208 175.900 0.227 0.000 1.036 84 Y CA -3.549 54.682 58.100 0.218 0.000 1.042 84 Y CB 0.318 38.853 38.460 0.126 0.000 1.289 84 Y HN 0.388 nan 8.280 nan 0.000 0.471 85 P HA -0.079 nan 4.420 nan 0.000 0.264 85 P C -0.134 177.328 177.300 0.270 0.000 1.183 85 P CA 0.171 63.510 63.100 0.399 0.000 0.763 85 P CB 0.485 32.428 31.700 0.405 0.000 0.807 86 N N 4.686 123.429 118.700 0.073 0.000 2.294 86 N HA -0.086 4.651 4.740 -0.006 0.000 0.263 86 N C -1.433 174.113 175.510 0.059 0.000 1.281 86 N CA -0.686 52.371 53.050 0.013 0.000 0.846 86 N CB 0.333 38.627 38.487 -0.321 0.000 1.061 86 N HN 0.195 nan 8.380 nan 0.000 0.478 87 P HA -0.039 nan 4.420 nan 0.000 0.225 87 P C 0.256 177.394 177.300 -0.269 0.000 1.148 87 P CA 1.057 64.092 63.100 -0.108 0.000 0.779 87 P CB 0.029 31.607 31.700 -0.205 0.000 0.780 88 F N -1.722 118.212 119.950 -0.026 0.000 2.765 88 F HA 0.321 4.845 4.527 -0.005 0.000 0.302 88 F C 1.788 177.542 175.800 -0.076 0.000 1.111 88 F CA 0.638 58.615 58.000 -0.040 0.000 1.359 88 F CB -0.503 38.478 39.000 -0.032 0.000 1.097 88 F HN -0.038 nan 8.300 nan 0.000 0.577 89 G N 0.506 109.310 108.800 0.007 0.000 2.141 89 G HA2 -0.272 3.684 3.960 -0.006 0.000 0.242 89 G HA3 -0.272 3.684 3.960 -0.006 0.000 0.242 89 G C 0.050 174.834 174.900 -0.194 0.000 0.982 89 G CA -0.299 44.754 45.100 -0.078 0.000 0.662 89 G HN 0.379 nan 8.290 nan 0.000 0.527 90 E N 1.132 121.192 120.200 -0.233 0.000 2.404 90 E HA 0.312 4.658 4.350 -0.006 0.000 0.261 90 E C -1.730 174.462 176.600 -0.680 0.000 1.074 90 E CA -1.078 55.102 56.400 -0.366 0.000 0.917 90 E CB 0.897 30.381 29.700 -0.360 0.000 0.965 90 E HN 0.161 nan 8.360 nan 0.000 0.433 91 P HA -0.016 nan 4.420 nan 0.000 0.228 91 P C -1.218 175.766 177.300 -0.527 0.000 1.748 91 P CA 0.574 63.081 63.100 -0.988 0.000 0.909 91 P CB -0.269 31.141 31.700 -0.484 0.000 1.882 92 H N -0.746 118.059 119.070 -0.441 0.000 2.990 92 H HA 0.431 4.983 4.556 -0.006 0.000 0.336 92 H C -1.258 174.190 175.328 0.200 0.000 1.306 92 H CA -1.157 54.927 56.048 0.059 0.000 1.118 92 H CB 0.332 30.127 29.762 0.054 0.000 1.856 92 H HN -0.138 nan 8.280 nan 0.000 0.538 93 L N 0.780 122.271 121.223 0.446 0.000 2.416 93 L HA 0.391 4.728 4.340 -0.006 0.000 0.262 93 L C 0.280 177.269 176.870 0.199 0.000 1.093 93 L CA -0.813 54.205 54.840 0.297 0.000 0.801 93 L CB 1.478 43.677 42.059 0.234 0.000 1.191 93 L HN 0.517 nan 8.230 nan 0.000 0.459 94 S N 1.574 117.254 115.700 -0.033 0.000 2.437 94 S HA 0.468 4.934 4.470 -0.006 0.000 0.305 94 S C -0.508 173.874 174.600 -0.362 0.000 1.109 94 S CA -0.394 57.682 58.200 -0.207 0.000 1.099 94 S CB 1.301 64.286 63.200 -0.357 0.000 1.004 94 S HN 0.350 nan 8.310 nan 0.000 0.475 95 I N 3.534 123.980 120.570 -0.207 0.000 2.315 95 I HA 0.420 4.586 4.170 -0.006 0.000 0.291 95 I C -0.878 175.151 176.117 -0.148 0.000 1.006 95 I CA -0.078 61.138 61.300 -0.139 0.000 1.265 95 I CB 0.683 38.666 38.000 -0.027 0.000 1.387 95 I HN 0.413 nan 8.210 nan 0.000 0.475 96 D N 6.307 126.646 120.400 -0.102 0.000 2.649 96 D HA 0.355 4.991 4.640 -0.006 0.000 0.249 96 D C -1.743 174.555 176.300 -0.003 0.000 1.112 96 D CA -0.118 53.866 54.000 -0.028 0.000 0.850 96 D CB 1.083 41.925 40.800 0.070 0.000 1.399 96 D HN 0.304 nan 8.370 nan 0.000 0.503 97 Y N 0.722 120.982 120.300 -0.067 0.000 2.485 97 Y HA 0.268 4.815 4.550 -0.005 0.000 0.345 97 Y C 0.672 176.577 175.900 0.009 0.000 0.998 97 Y CA -0.869 57.214 58.100 -0.029 0.000 1.059 97 Y CB 1.623 40.057 38.460 -0.043 0.000 1.234 97 Y HN 0.268 nan 8.280 nan 0.000 0.461 98 E N 1.643 121.908 120.200 0.108 0.000 2.452 98 E HA -0.037 4.310 4.350 -0.006 0.000 0.261 98 E C -0.380 176.291 176.600 0.118 0.000 0.987 98 E CA 0.555 57.008 56.400 0.088 0.000 0.926 98 E CB -0.019 29.715 29.700 0.056 0.000 0.934 98 E HN 0.782 nan 8.360 nan 0.000 0.452 99 N N 1.114 119.872 118.700 0.098 0.000 2.735 99 N HA -0.232 4.504 4.740 -0.006 0.000 0.248 99 N C -0.982 174.602 175.510 0.123 0.000 1.083 99 N CA 0.715 53.824 53.050 0.099 0.000 0.703 99 N CB -0.524 38.016 38.487 0.088 0.000 1.005 99 N HN 0.276 nan 8.380 nan 0.000 0.550 100 S N -1.333 114.452 115.700 0.141 0.000 2.929 100 S HA 0.780 5.246 4.470 -0.006 0.000 0.311 100 S C -1.411 173.314 174.600 0.208 0.000 1.213 100 S CA -0.796 57.509 58.200 0.175 0.000 0.908 100 S CB 0.661 63.955 63.200 0.157 0.000 1.287 100 S HN 0.273 nan 8.310 nan 0.000 0.594 101 F N 0.918 120.845 119.950 -0.038 0.000 2.611 101 F HA 0.976 5.499 4.527 -0.006 0.000 0.374 101 F C -0.333 175.456 175.800 -0.019 0.000 1.110 101 F CA -0.812 57.164 58.000 -0.040 0.000 1.090 101 F CB 0.617 39.551 39.000 -0.110 0.000 1.388 101 F HN 0.618 nan 8.300 nan 0.000 0.501 102 A N 0.821 123.521 122.820 -0.200 0.000 2.342 102 A HA 0.916 5.232 4.320 -0.006 0.000 0.323 102 A C -1.103 176.250 177.584 -0.385 0.000 1.125 102 A CA -0.248 51.604 52.037 -0.308 0.000 0.785 102 A CB 0.669 19.650 19.000 -0.031 0.000 1.221 102 A HN 1.596 nan 8.150 nan 0.000 0.463 103 A N 2.797 125.364 122.820 -0.421 0.000 2.469 103 A HA 0.954 5.271 4.320 -0.006 0.000 0.299 103 A C -3.031 174.497 177.584 -0.094 0.000 1.098 103 A CA -1.907 49.984 52.037 -0.244 0.000 0.737 103 A CB 1.245 20.023 19.000 -0.369 0.000 1.312 103 A HN 0.593 nan 8.150 nan 0.000 0.414 104 P HA 0.342 nan 4.420 nan 0.000 0.269 104 P C -1.130 176.140 177.300 -0.050 0.000 1.209 104 P CA 0.073 63.149 63.100 -0.040 0.000 0.776 104 P CB 0.840 32.364 31.700 -0.293 0.000 0.876 105 L N 3.996 125.232 121.223 0.021 0.000 2.446 105 L HA 0.330 4.667 4.340 -0.006 0.000 0.268 105 L C -0.985 175.934 176.870 0.081 0.000 0.975 105 L CA -0.670 54.192 54.840 0.036 0.000 0.848 105 L CB 1.928 44.001 42.059 0.023 0.000 1.225 105 L HN 0.050 nan 8.230 nan 0.000 0.410 106 V N 5.996 125.963 119.914 0.088 0.000 2.427 106 V HA 0.453 4.569 4.120 -0.006 0.000 0.286 106 V C 0.255 176.387 176.094 0.064 0.000 1.034 106 V CA -0.472 61.895 62.300 0.112 0.000 0.893 106 V CB 1.850 33.761 31.823 0.147 0.000 0.982 106 V HN 0.539 nan 8.190 nan 0.000 0.452 107 I N 5.754 126.312 120.570 -0.019 0.000 2.281 107 I HA 0.180 4.346 4.170 -0.006 0.000 0.293 107 I C 1.125 177.186 176.117 -0.093 0.000 1.085 107 I CA -0.038 61.193 61.300 -0.115 0.000 1.257 107 I CB 0.803 38.637 38.000 -0.276 0.000 1.430 107 I HN 0.601 nan 8.210 nan 0.000 0.489 108 L N 4.609 125.770 121.223 -0.105 0.000 2.141 108 L HA 0.062 4.399 4.340 -0.006 0.000 0.209 108 L C 0.878 177.655 176.870 -0.155 0.000 1.094 108 L CA 1.266 56.011 54.840 -0.158 0.000 0.763 108 L CB -0.083 41.776 42.059 -0.333 0.000 0.908 108 L HN 0.647 nan 8.230 nan 0.000 0.437 109 E N -1.468 118.639 120.200 -0.156 0.000 2.422 109 E HA 0.260 4.606 4.350 -0.006 0.000 0.289 109 E C -1.324 175.149 176.600 -0.212 0.000 0.985 109 E CA -0.219 56.111 56.400 -0.116 0.000 0.812 109 E CB 2.083 31.778 29.700 -0.007 0.000 1.226 109 E HN -0.183 nan 8.360 nan 0.000 0.419 110 T N 1.298 115.619 114.554 -0.389 0.000 2.885 110 T HA 0.241 4.587 4.350 -0.006 0.000 0.322 110 T C -1.159 173.061 174.700 -0.799 0.000 1.387 110 T CA -0.322 61.330 62.100 -0.746 0.000 1.041 110 T CB 1.154 69.570 68.868 -0.754 0.000 1.287 110 T HN 0.585 nan 8.240 nan 0.000 0.491 111 D N 1.396 121.246 120.400 -0.916 0.000 2.433 111 D HA 0.121 4.757 4.640 -0.006 0.000 0.211 111 D C 0.797 177.025 176.300 -0.119 0.000 1.114 111 D CA -0.004 53.753 54.000 -0.406 0.000 0.837 111 D CB -0.329 40.323 40.800 -0.248 0.000 0.984 111 D HN 0.727 nan 8.370 nan 0.000 0.505 112 Y N 0.306 120.584 120.300 -0.036 0.000 3.299 112 Y HA -0.385 4.161 4.550 -0.006 0.000 0.448 112 Y C 2.014 177.895 175.900 -0.032 0.000 1.224 112 Y CA 1.761 59.927 58.100 0.110 0.000 2.431 112 Y CB -1.850 36.636 38.460 0.043 0.000 0.866 112 Y HN 0.283 nan 8.280 nan 0.000 0.499 113 S N -1.074 114.640 115.700 0.025 0.000 2.517 113 S HA 0.244 4.710 4.470 -0.006 0.000 0.214 113 S C 0.892 175.407 174.600 -0.142 0.000 0.991 113 S CA 0.773 58.924 58.200 -0.082 0.000 0.906 113 S CB 0.197 63.376 63.200 -0.035 0.000 0.789 113 S HN 0.656 nan 8.310 nan 0.000 0.513 114 N N -0.400 118.213 118.700 -0.146 0.000 2.509 114 N HA 0.269 5.005 4.740 -0.006 0.000 0.254 114 N C -0.496 175.070 175.510 0.093 0.000 1.064 114 N CA -0.017 52.929 53.050 -0.174 0.000 0.865 114 N CB 0.627 38.733 38.487 -0.635 0.000 1.659 114 N HN 0.619 nan 8.380 nan 0.000 0.495 115 Y N -0.766 119.545 120.300 0.018 0.000 2.615 115 Y HA 0.904 5.451 4.550 -0.006 0.000 0.341 115 Y C -1.778 174.128 175.900 0.009 0.000 1.089 115 Y CA -1.815 56.349 58.100 0.106 0.000 1.049 115 Y CB 1.307 39.732 38.460 -0.059 0.000 1.296 115 Y HN -0.048 nan 8.280 nan 0.000 0.470 116 A N 0.721 123.492 122.820 -0.081 0.000 2.520 116 A HA 0.717 5.033 4.320 -0.006 0.000 0.298 116 A C -1.790 175.794 177.584 0.000 0.000 1.051 116 A CA -0.746 51.128 52.037 -0.271 0.000 0.690 116 A CB 0.930 19.517 19.000 -0.689 0.000 1.281 116 A HN 1.012 nan 8.150 nan 0.000 0.402 117 c N 2.624 121.229 118.600 0.009 0.000 2.271 117 c HA 0.677 5.244 4.570 -0.006 0.000 0.323 117 c C -0.043 174.099 174.090 0.087 0.000 1.245 117 c CA -0.649 55.742 56.329 0.103 0.000 1.548 117 c CB -1.022 41.447 42.510 -0.068 0.000 2.214 117 c HN 0.681 nan 8.230 nan 0.000 0.477 118 L N 3.116 124.519 121.223 0.300 0.000 2.334 118 L HA 0.614 4.951 4.340 -0.006 0.000 0.276 118 L C -0.805 176.431 176.870 0.609 0.000 1.014 118 L CA -0.625 54.387 54.840 0.288 0.000 0.815 118 L CB 1.368 43.468 42.059 0.069 0.000 1.268 118 L HN 0.589 nan 8.230 nan 0.000 0.428 119 Y N 1.500 121.982 120.300 0.302 0.000 2.421 119 Y HA 0.532 5.079 4.550 -0.006 0.000 0.339 119 Y C -0.653 175.377 175.900 0.217 0.000 0.996 119 Y CA -0.578 57.710 58.100 0.313 0.000 1.046 119 Y CB 2.272 40.892 38.460 0.266 0.000 1.226 119 Y HN 0.544 nan 8.280 nan 0.000 0.445 120 S N 4.935 120.402 115.700 -0.388 0.000 2.536 120 S HA 0.812 5.278 4.470 -0.006 0.000 0.287 120 S C -1.713 172.575 174.600 -0.520 0.000 1.101 120 S CA -0.382 57.642 58.200 -0.294 0.000 0.950 120 S CB 1.051 64.289 63.200 0.063 0.000 1.056 120 S HN 0.877 nan 8.310 nan 0.000 0.481 121 c N 5.032 123.433 118.600 -0.333 0.000 2.783 121 c HA 0.860 5.427 4.570 -0.006 0.000 0.312 121 c C -1.606 172.442 174.090 -0.071 0.000 1.182 121 c CA -0.711 55.490 56.329 -0.213 0.000 1.432 121 c CB 0.279 42.661 42.510 -0.213 0.000 1.933 121 c HN 0.920 nan 8.230 nan 0.000 0.473 122 I N 2.234 122.780 120.570 -0.040 0.000 2.582 122 I HA 0.613 4.779 4.170 -0.006 0.000 0.292 122 I C -0.771 175.191 176.117 -0.259 0.000 1.066 122 I CA 0.004 61.243 61.300 -0.101 0.000 1.053 122 I CB 1.655 39.630 38.000 -0.041 0.000 1.241 122 I HN 0.408 nan 8.210 nan 0.000 0.421 123 D N 4.874 125.131 120.400 -0.238 0.000 2.210 123 D HA 0.304 4.940 4.640 -0.006 0.000 0.249 123 D C -0.961 175.120 176.300 -0.365 0.000 1.062 123 D CA 0.269 54.118 54.000 -0.252 0.000 0.891 123 D CB 1.276 42.006 40.800 -0.117 0.000 1.186 123 D HN 0.536 nan 8.370 nan 0.000 0.432 124 Y N 0.838 121.048 120.300 -0.150 0.000 2.453 124 Y HA 0.055 4.601 4.550 -0.006 0.000 0.326 124 Y C 1.728 177.474 175.900 -0.256 0.000 1.186 124 Y CA -0.966 56.950 58.100 -0.307 0.000 1.200 124 Y CB 0.806 38.748 38.460 -0.863 0.000 1.247 124 Y HN 0.286 nan 8.280 nan 0.000 0.482 125 N N 0.613 119.347 118.700 0.056 0.000 2.550 125 N HA -0.151 4.585 4.740 -0.006 0.000 0.186 125 N C 0.310 175.905 175.510 0.142 0.000 1.110 125 N CA 0.753 53.857 53.050 0.090 0.000 0.912 125 N CB -0.723 37.842 38.487 0.131 0.000 0.968 125 N HN 0.647 nan 8.380 nan 0.000 0.448 126 F N -2.923 117.113 119.950 0.143 0.000 2.660 126 F HA 0.624 5.148 4.527 -0.006 0.000 0.302 126 F C 1.298 177.224 175.800 0.210 0.000 1.103 126 F CA -0.524 57.543 58.000 0.110 0.000 1.340 126 F CB -0.076 38.927 39.000 0.005 0.000 1.048 126 F HN 0.043 nan 8.300 nan 0.000 0.551 127 G N -0.412 108.432 108.800 0.075 0.000 2.157 127 G HA2 -0.290 3.666 3.960 -0.006 0.000 0.239 127 G HA3 -0.290 3.666 3.960 -0.006 0.000 0.239 127 G C -0.129 174.885 174.900 0.190 0.000 0.982 127 G CA -0.004 45.182 45.100 0.143 0.000 0.650 127 G HN 0.529 nan 8.290 nan 0.000 0.527 128 Y N 0.083 120.299 120.300 -0.140 0.000 2.545 128 Y HA 0.688 5.234 4.550 -0.006 0.000 0.324 128 Y C 1.006 176.929 175.900 0.038 0.000 1.220 128 Y CA -0.316 57.771 58.100 -0.022 0.000 1.290 128 Y CB 1.355 39.832 38.460 0.028 0.000 1.355 128 Y HN 0.515 nan 8.280 nan 0.000 0.516 129 H N -2.560 116.593 119.070 0.138 0.000 2.949 129 H HA 0.743 5.295 4.556 -0.006 0.000 0.356 129 H C -1.648 173.713 175.328 0.055 0.000 1.212 129 H CA -1.171 54.835 56.048 -0.071 0.000 1.136 129 H CB 1.727 31.428 29.762 -0.101 0.000 1.869 129 H HN 0.338 nan 8.280 nan 0.000 0.556 130 S N 0.777 116.448 115.700 -0.047 0.000 2.500 130 S HA 0.382 4.848 4.470 -0.006 0.000 0.301 130 S C -1.461 173.020 174.600 -0.198 0.000 1.092 130 S CA -0.795 57.378 58.200 -0.044 0.000 1.030 130 S CB 1.015 64.358 63.200 0.238 0.000 1.031 130 S HN 0.789 nan 8.310 nan 0.000 0.483 131 D N 0.316 120.453 120.400 -0.439 0.000 2.523 131 D HA 0.668 5.304 4.640 -0.006 0.000 0.236 131 D C -1.284 174.420 176.300 -0.993 0.000 1.094 131 D CA -0.636 53.060 54.000 -0.507 0.000 0.942 131 D CB 0.536 41.294 40.800 -0.069 0.000 1.447 131 D HN 0.338 nan 8.370 nan 0.000 0.479 132 F N 0.007 119.850 119.950 -0.178 0.000 2.579 132 F HA 0.535 5.059 4.527 -0.006 0.000 0.325 132 F C -0.359 175.242 175.800 -0.332 0.000 1.162 132 F CA -0.675 57.159 58.000 -0.276 0.000 0.946 132 F CB 2.433 41.350 39.000 -0.139 0.000 1.211 132 F HN 0.177 nan 8.300 nan 0.000 0.447 133 S N 3.011 118.448 115.700 -0.437 0.000 2.536 133 S HA 0.827 5.294 4.470 -0.006 0.000 0.298 133 S C -1.208 173.079 174.600 -0.521 0.000 1.083 133 S CA -0.729 57.307 58.200 -0.272 0.000 0.995 133 S CB 1.530 64.447 63.200 -0.472 0.000 1.058 133 S HN 0.395 nan 8.310 nan 0.000 0.488 134 F N 0.837 120.925 119.950 0.230 0.000 2.588 134 F HA 0.591 5.115 4.527 -0.006 0.000 0.310 134 F C -0.492 175.401 175.800 0.154 0.000 1.082 134 F CA -0.962 57.118 58.000 0.133 0.000 0.929 134 F CB 1.192 40.028 39.000 -0.274 0.000 1.254 134 F HN 0.285 nan 8.300 nan 0.000 0.455 135 I N 2.873 123.623 120.570 0.300 0.000 2.362 135 I HA 0.343 4.510 4.170 -0.006 0.000 0.289 135 I C -0.929 175.404 176.117 0.359 0.000 0.994 135 I CA -0.320 61.130 61.300 0.250 0.000 1.158 135 I CB 1.154 39.261 38.000 0.178 0.000 1.315 135 I HN 0.499 nan 8.210 nan 0.000 0.451 136 F N 3.679 123.767 119.950 0.230 0.000 2.425 136 F HA 0.499 5.023 4.527 -0.006 0.000 0.331 136 F C 0.600 176.595 175.800 0.325 0.000 1.085 136 F CA -0.631 57.496 58.000 0.212 0.000 1.028 136 F CB 2.092 41.023 39.000 -0.116 0.000 1.177 136 F HN 0.363 nan 8.300 nan 0.000 0.487 137 S N 1.830 117.937 115.700 0.678 0.000 2.548 137 S HA 0.387 4.853 4.470 -0.006 0.000 0.286 137 S C 0.597 175.481 174.600 0.473 0.000 1.098 137 S CA -0.887 57.624 58.200 0.519 0.000 0.930 137 S CB 1.562 64.959 63.200 0.327 0.000 1.070 137 S HN 0.596 nan 8.310 nan 0.000 0.480 138 R N 1.326 121.938 120.500 0.186 0.000 2.280 138 R HA 0.110 4.446 4.340 -0.006 0.000 0.207 138 R C 0.741 177.123 176.300 0.136 0.000 1.043 138 R CA 0.517 56.569 56.100 -0.080 0.000 1.006 138 R CB -0.889 29.241 30.300 -0.284 0.000 0.885 138 R HN 0.739 nan 8.270 nan 0.000 0.467 139 S N -2.309 113.466 115.700 0.125 0.000 2.709 139 S HA 0.641 5.108 4.470 -0.006 0.000 0.302 139 S C 0.843 175.284 174.600 -0.264 0.000 1.127 139 S CA -0.349 57.795 58.200 -0.094 0.000 0.905 139 S CB 1.894 65.064 63.200 -0.051 0.000 1.151 139 S HN -0.009 nan 8.310 nan 0.000 0.510 140 A N 0.801 123.356 122.820 -0.442 0.000 1.969 140 A HA 0.100 4.416 4.320 -0.006 0.000 0.218 140 A C 0.962 178.593 177.584 0.078 0.000 1.169 140 A CA 0.665 52.538 52.037 -0.274 0.000 0.635 140 A CB -0.812 18.086 19.000 -0.171 0.000 0.810 140 A HN 0.763 nan 8.150 nan 0.000 0.445 141 N N -1.056 117.700 118.700 0.093 0.000 2.476 141 N HA 0.525 5.261 4.740 -0.006 0.000 0.276 141 N C -1.432 174.153 175.510 0.126 0.000 1.204 141 N CA -0.335 52.836 53.050 0.201 0.000 0.974 141 N CB 1.529 40.091 38.487 0.125 0.000 1.204 141 N HN 0.211 nan 8.380 nan 0.000 0.543 142 L N 0.650 121.868 121.223 -0.008 0.000 2.470 142 L HA 0.501 4.838 4.340 -0.006 0.000 0.268 142 L C -0.673 176.123 176.870 -0.123 0.000 0.964 142 L CA -0.501 54.221 54.840 -0.196 0.000 0.839 142 L CB 1.424 43.059 42.059 -0.707 0.000 1.276 142 L HN 0.637 nan 8.230 nan 0.000 0.403 143 A N 2.882 125.724 122.820 0.036 0.000 2.466 143 A HA 0.248 4.564 4.320 -0.006 0.000 0.238 143 A C 0.775 178.280 177.584 -0.133 0.000 1.074 143 A CA 0.200 52.216 52.037 -0.035 0.000 0.774 143 A CB 0.017 18.978 19.000 -0.065 0.000 1.015 143 A HN 0.864 nan 8.150 nan 0.000 0.498 144 D N 0.856 121.180 120.400 -0.125 0.000 2.133 144 D HA -0.274 4.362 4.640 -0.006 0.000 0.195 144 D C 2.042 178.219 176.300 -0.206 0.000 0.997 144 D CA 2.098 56.021 54.000 -0.129 0.000 0.840 144 D CB -0.336 40.413 40.800 -0.085 0.000 0.947 144 D HN 0.884 nan 8.370 nan 0.000 0.452 145 Q N -0.037 119.570 119.800 -0.321 0.000 2.135 145 Q HA -0.213 4.123 4.340 -0.006 0.000 0.204 145 Q C 1.866 177.606 176.000 -0.434 0.000 0.981 145 Q CA 1.353 56.915 55.803 -0.402 0.000 0.856 145 Q CB -0.722 27.702 28.738 -0.524 0.000 0.902 145 Q HN 0.450 nan 8.270 nan 0.000 0.425 146 Y N 0.602 120.742 120.300 -0.266 0.000 2.286 146 Y HA -0.068 4.479 4.550 -0.006 0.000 0.293 146 Y C 2.541 178.164 175.900 -0.461 0.000 1.124 146 Y CA 0.427 58.230 58.100 -0.495 0.000 1.178 146 Y CB 0.062 38.274 38.460 -0.413 0.000 1.010 146 Y HN -0.070 nan 8.280 nan 0.000 0.536 147 V N 0.853 120.647 119.914 -0.201 0.000 2.324 147 V HA -0.358 3.759 4.120 -0.006 0.000 0.250 147 V C 2.059 178.070 176.094 -0.138 0.000 1.060 147 V CA 2.023 64.215 62.300 -0.180 0.000 1.042 147 V CB -0.559 31.183 31.823 -0.135 0.000 0.650 147 V HN 0.403 nan 8.190 nan 0.000 0.450 148 K N -0.224 120.092 120.400 -0.140 0.000 2.148 148 K HA -0.135 4.181 4.320 -0.006 0.000 0.204 148 K C 2.241 178.776 176.600 -0.107 0.000 1.050 148 K CA 1.097 57.323 56.287 -0.101 0.000 0.942 148 K CB -0.173 32.268 32.500 -0.098 0.000 0.724 148 K HN 0.466 nan 8.250 nan 0.000 0.446 149 K N 0.428 120.722 120.400 -0.176 0.000 2.025 149 K HA -0.109 4.208 4.320 -0.006 0.000 0.207 149 K C 2.296 178.825 176.600 -0.118 0.000 1.049 149 K CA 1.405 57.592 56.287 -0.167 0.000 0.933 149 K CB -0.223 32.098 32.500 -0.299 0.000 0.714 149 K HN 0.141 nan 8.250 nan 0.000 0.438 150 c N 1.274 119.799 118.600 -0.125 0.000 2.429 150 c HA -0.100 4.466 4.570 -0.006 0.000 0.277 150 c C 2.640 176.806 174.090 0.126 0.000 1.262 150 c CA 0.685 57.018 56.329 0.006 0.000 1.733 150 c CB -0.676 41.890 42.510 0.095 0.000 2.010 150 c HN 0.575 nan 8.230 nan 0.000 0.483 151 E N 1.096 121.336 120.200 0.066 0.000 2.085 151 E HA -0.226 4.121 4.350 -0.006 0.000 0.194 151 E C 2.185 178.854 176.600 0.116 0.000 0.994 151 E CA 1.533 58.006 56.400 0.122 0.000 0.801 151 E CB -0.185 29.543 29.700 0.045 0.000 0.743 151 E HN 0.602 nan 8.360 nan 0.000 0.453 152 A N 1.039 123.880 122.820 0.034 0.000 1.930 152 A HA -0.032 4.285 4.320 -0.006 0.000 0.217 152 A C 2.366 179.943 177.584 -0.013 0.000 1.175 152 A CA 1.646 53.690 52.037 0.011 0.000 0.627 152 A CB -0.632 18.359 19.000 -0.015 0.000 0.815 152 A HN 0.423 nan 8.150 nan 0.000 0.443 153 A N -1.116 121.663 122.820 -0.069 0.000 1.930 153 A HA 0.031 4.347 4.320 -0.006 0.000 0.217 153 A C 1.964 179.412 177.584 -0.227 0.000 1.175 153 A CA 1.336 53.263 52.037 -0.183 0.000 0.627 153 A CB -0.712 18.108 19.000 -0.301 0.000 0.815 153 A HN 0.489 nan 8.150 nan 0.000 0.443 154 F N 0.125 120.074 119.950 -0.002 0.000 2.186 154 F HA -0.082 4.441 4.527 -0.006 0.000 0.299 154 F C 2.342 178.128 175.800 -0.024 0.000 1.090 154 F CA 1.521 59.517 58.000 -0.007 0.000 1.307 154 F CB -0.070 39.013 39.000 0.138 0.000 1.019 154 F HN 0.085 nan 8.300 nan 0.000 0.489 155 K N 0.032 120.530 120.400 0.164 0.000 2.147 155 K HA -0.220 4.096 4.320 -0.006 0.000 0.205 155 K C 1.644 178.259 176.600 0.025 0.000 1.049 155 K CA 1.500 57.838 56.287 0.084 0.000 0.936 155 K CB -0.414 32.127 32.500 0.068 0.000 0.722 155 K HN 0.150 nan 8.250 nan 0.000 0.446 156 N N 1.679 120.376 118.700 -0.006 0.000 2.364 156 N HA -0.127 4.609 4.740 -0.006 0.000 0.183 156 N C 1.248 176.726 175.510 -0.054 0.000 1.022 156 N CA 0.782 53.811 53.050 -0.034 0.000 0.883 156 N CB 0.030 38.486 38.487 -0.051 0.000 0.965 156 N HN 0.297 nan 8.380 nan 0.000 0.438 157 I N -4.590 115.936 120.570 -0.074 0.000 3.877 157 I HA 0.382 4.548 4.170 -0.006 0.000 0.332 157 I C -0.417 175.652 176.117 -0.079 0.000 1.525 157 I CA -0.364 60.870 61.300 -0.111 0.000 1.146 157 I CB -0.127 37.741 38.000 -0.220 0.000 1.137 157 I HN -0.151 nan 8.210 nan 0.000 0.424 158 N N 0.586 119.269 118.700 -0.027 0.000 2.741 158 N HA -0.131 4.605 4.740 -0.006 0.000 0.250 158 N C -0.159 175.364 175.510 0.022 0.000 1.115 158 N CA 0.687 53.737 53.050 0.000 0.000 0.724 158 N CB -1.608 36.874 38.487 -0.008 0.000 1.090 158 N HN 0.348 nan 8.380 nan 0.000 0.558 159 V N 1.029 120.964 119.914 0.036 0.000 2.530 159 V HA 0.058 4.174 4.120 -0.006 0.000 0.282 159 V C 0.833 176.958 176.094 0.053 0.000 1.048 159 V CA -0.503 61.831 62.300 0.058 0.000 0.997 159 V CB 1.514 33.393 31.823 0.093 0.000 0.987 159 V HN 0.117 nan 8.190 nan 0.000 0.477 160 D N 3.877 124.282 120.400 0.009 0.000 2.342 160 D HA 0.023 4.660 4.640 -0.006 0.000 0.260 160 D C 1.431 177.729 176.300 -0.003 0.000 1.278 160 D CA 0.267 54.270 54.000 0.005 0.000 0.910 160 D CB 1.330 42.121 40.800 -0.016 0.000 1.079 160 D HN 0.745 nan 8.370 nan 0.000 0.496 161 T N -0.516 114.092 114.554 0.089 0.000 3.072 161 T HA -0.151 4.195 4.350 -0.006 0.000 0.266 161 T C 1.706 176.520 174.700 0.191 0.000 1.127 161 T CA 1.089 63.316 62.100 0.213 0.000 1.107 161 T CB -0.491 68.542 68.868 0.276 0.000 0.910 161 T HN 0.412 nan 8.240 nan 0.000 0.513 162 T N 0.020 114.624 114.554 0.083 0.000 3.051 162 T HA 0.026 4.373 4.350 -0.006 0.000 0.269 162 T C 1.872 176.585 174.700 0.022 0.000 1.127 162 T CA 0.262 62.400 62.100 0.063 0.000 1.107 162 T CB -0.474 68.415 68.868 0.035 0.000 0.898 162 T HN 0.437 nan 8.240 nan 0.000 0.517 163 R N -0.467 119.998 120.500 -0.059 0.000 2.235 163 R HA 0.210 4.546 4.340 -0.006 0.000 0.213 163 R C -0.149 176.030 176.300 -0.203 0.000 1.059 163 R CA 0.118 56.124 56.100 -0.156 0.000 0.997 163 R CB -0.259 29.886 30.300 -0.258 0.000 0.884 163 R HN 0.381 nan 8.270 nan 0.000 0.462 164 F N 0.391 120.295 119.950 -0.077 0.000 2.484 164 F HA 0.075 4.599 4.527 -0.006 0.000 0.360 164 F C 0.517 176.294 175.800 -0.038 0.000 1.101 164 F CA -0.034 57.921 58.000 -0.075 0.000 1.251 164 F CB 0.726 39.690 39.000 -0.061 0.000 1.132 164 F HN -0.331 nan 8.300 nan 0.000 0.570 165 V N 3.785 123.787 119.914 0.147 0.000 2.604 165 V HA 0.292 4.408 4.120 -0.006 0.000 0.305 165 V C -0.117 176.009 176.094 0.053 0.000 1.043 165 V CA -1.462 60.886 62.300 0.079 0.000 0.888 165 V CB 1.851 33.701 31.823 0.045 0.000 0.995 165 V HN 0.594 nan 8.190 nan 0.000 0.429 166 K N 1.860 122.245 120.400 -0.025 0.000 2.270 166 K HA 0.364 4.680 4.320 -0.006 0.000 0.276 166 K C -0.157 176.385 176.600 -0.097 0.000 1.023 166 K CA -0.180 56.013 56.287 -0.157 0.000 0.955 166 K CB 0.752 33.108 32.500 -0.239 0.000 0.975 166 K HN 0.795 nan 8.250 nan 0.000 0.471 167 T N 2.536 117.023 114.554 -0.112 0.000 2.845 167 T HA 0.155 4.502 4.350 -0.006 0.000 0.288 167 T C -0.459 174.220 174.700 -0.034 0.000 0.980 167 T CA -0.724 61.367 62.100 -0.016 0.000 1.071 167 T CB 1.238 70.155 68.868 0.081 0.000 0.941 167 T HN 0.306 nan 8.240 nan 0.000 0.487 168 V N 5.214 125.123 119.914 -0.008 0.000 2.493 168 V HA 0.119 4.235 4.120 -0.006 0.000 0.292 168 V C 0.273 176.392 176.094 0.042 0.000 1.016 168 V CA 0.447 62.745 62.300 -0.004 0.000 1.097 168 V CB 0.061 31.874 31.823 -0.016 0.000 0.947 168 V HN 0.748 nan 8.190 nan 0.000 0.479 169 Q N 2.626 122.457 119.800 0.051 0.000 2.553 169 Q HA 0.761 5.098 4.340 -0.006 0.000 0.293 169 Q C 0.235 176.281 176.000 0.077 0.000 1.038 169 Q CA 0.133 56.011 55.803 0.124 0.000 0.777 169 Q CB 2.510 31.359 28.738 0.184 0.000 1.487 169 Q HN 0.997 nan 8.270 nan 0.000 0.426 170 G N 0.416 109.290 108.800 0.122 0.000 2.416 170 G HA2 -0.258 3.699 3.960 -0.006 0.000 0.203 170 G HA3 -0.258 3.699 3.960 -0.006 0.000 0.203 170 G C 0.574 175.465 174.900 -0.014 0.000 1.227 170 G CA 0.276 45.423 45.100 0.079 0.000 1.041 170 G HN 0.800 nan 8.290 nan 0.000 0.546 171 S N -0.312 115.384 115.700 -0.007 0.000 2.419 171 S HA -0.092 4.375 4.470 -0.006 0.000 0.235 171 S C 2.378 176.934 174.600 -0.073 0.000 1.019 171 S CA 2.444 60.627 58.200 -0.027 0.000 0.982 171 S CB -0.582 62.615 63.200 -0.006 0.000 0.789 171 S HN 2.116 nan 8.310 nan 0.000 0.490 172 S N -0.253 115.398 115.700 -0.082 0.000 2.607 172 S HA 0.158 4.625 4.470 -0.006 0.000 0.224 172 S C 0.683 175.185 174.600 -0.164 0.000 0.969 172 S CA -0.210 57.934 58.200 -0.095 0.000 0.927 172 S CB -1.084 62.076 63.200 -0.066 0.000 0.772 172 S HN 0.558 nan 8.310 nan 0.000 0.533 173 c N 4.662 123.082 118.600 -0.300 0.000 2.369 173 c HA 0.466 5.033 4.570 -0.006 0.000 0.358 173 c C -1.674 172.122 174.090 -0.491 0.000 1.274 173 c CA -1.562 54.464 56.329 -0.505 0.000 1.935 173 c CB 0.668 42.559 42.510 -1.033 0.000 2.431 173 c HN 0.396 nan 8.230 nan 0.000 0.545 174 P HA 0.102 nan 4.420 nan 0.000 0.218 174 P C 0.202 177.472 177.300 -0.049 0.000 1.793 174 P CA 0.173 63.194 63.100 -0.133 0.000 0.941 174 P CB -0.361 31.299 31.700 -0.067 0.000 1.919 175 Y N 0.081 120.412 120.300 0.052 0.000 2.256 175 Y HA -0.191 4.355 4.550 -0.006 0.000 0.288 175 Y C 2.160 178.090 175.900 0.051 0.000 1.155 175 Y CA 0.791 58.934 58.100 0.072 0.000 1.203 175 Y CB -0.464 38.061 38.460 0.108 0.000 0.980 175 Y HN 0.157 nan 8.280 nan 0.000 0.530 176 D N -0.795 119.713 120.400 0.179 0.000 2.224 176 D HA -0.095 4.541 4.640 -0.006 0.000 0.205 176 D C 1.941 178.288 176.300 0.079 0.000 0.965 176 D CA 1.311 55.380 54.000 0.115 0.000 0.852 176 D CB -0.121 40.728 40.800 0.082 0.000 0.947 176 D HN 0.329 nan 8.370 nan 0.000 0.494 177 T N 1.023 115.617 114.554 0.066 0.000 2.737 177 T HA -0.136 4.210 4.350 -0.006 0.000 0.265 177 T C 1.982 176.715 174.700 0.056 0.000 1.038 177 T CA 0.910 63.038 62.100 0.046 0.000 1.144 177 T CB -0.139 68.746 68.868 0.028 0.000 0.866 177 T HN 0.203 nan 8.240 nan 0.000 0.434 178 Q N 0.875 120.723 119.800 0.079 0.000 2.181 178 Q HA -0.127 4.209 4.340 -0.006 0.000 0.205 178 Q C 2.213 178.255 176.000 0.069 0.000 0.980 178 Q CA 1.079 56.934 55.803 0.085 0.000 0.862 178 Q CB -0.127 28.695 28.738 0.140 0.000 0.905 178 Q HN 0.578 nan 8.270 nan 0.000 0.429 179 K N -0.078 120.365 120.400 0.071 0.000 2.459 179 K HA 0.012 4.328 4.320 -0.006 0.000 0.193 179 K C 1.614 178.233 176.600 0.031 0.000 1.030 179 K CA 1.340 57.653 56.287 0.044 0.000 1.026 179 K CB -0.054 32.470 32.500 0.040 0.000 0.809 179 K HN 0.150 nan 8.250 nan 0.000 0.504 180 T N -1.531 113.043 114.554 0.034 0.000 3.085 180 T HA 0.113 4.459 4.350 -0.006 0.000 0.263 180 T C 0.790 175.503 174.700 0.021 0.000 1.127 180 T CA 0.004 62.119 62.100 0.025 0.000 1.103 180 T CB -0.299 68.584 68.868 0.024 0.000 0.921 180 T HN 0.080 nan 8.240 nan 0.000 0.510 181 V N 0.000 119.929 119.914 0.026 0.000 2.409 181 V HA 0.000 4.116 4.120 -0.006 0.000 0.244 181 V CA 0.000 62.314 62.300 0.023 0.000 1.235 181 V CB 0.000 31.832 31.823 0.016 0.000 1.184 181 V HN 0.000 nan 8.190 nan 0.000 0.556