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 1mlc_1_C DATA FIRST_RESID 1 DATA SEQUENCE DIELTQSPAT LSVTPGDSVS LScRASQSIS NNLHWYQQKS HESPRLLIKY DATA SEQUENCE VSQSSSGIPS RFSGSGSGTD FTLSINSVET EDFGMYFcQQ SNSWPRTFGG DATA SEQUENCE GTKLEIKRAD 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 0.000 176.301 176.300 0.001 0.000 2.045 1 D CA 0.000 54.008 54.000 0.013 0.000 0.868 1 D CB 0.000 40.807 40.800 0.012 0.000 0.688 2 I N 1.133 121.692 120.570 -0.017 0.000 2.505 2 I HA 0.093 4.263 4.170 -0.000 0.000 0.287 2 I C 0.314 176.417 176.117 -0.022 0.000 1.104 2 I CA 0.391 61.677 61.300 -0.023 0.000 1.387 2 I CB 0.137 38.106 38.000 -0.051 0.000 1.404 2 I HN 0.358 nan 8.210 nan 0.000 0.528 3 E N 7.175 127.373 120.200 -0.003 0.000 2.115 3 E HA 0.227 4.577 4.350 -0.000 0.000 0.282 3 E C -1.224 175.381 176.600 0.009 0.000 0.987 3 E CA -0.918 55.486 56.400 0.006 0.000 0.797 3 E CB 1.092 30.803 29.700 0.018 0.000 1.086 3 E HN 0.344 nan 8.360 nan 0.000 0.397 4 L N 4.457 125.680 121.223 -0.000 0.000 2.313 4 L HA 0.249 4.589 4.340 -0.000 0.000 0.282 4 L C 0.214 177.108 176.870 0.040 0.000 1.092 4 L CA 0.335 55.177 54.840 0.004 0.000 0.831 4 L CB 1.041 43.072 42.059 -0.048 0.000 1.159 4 L HN 0.561 nan 8.230 nan 0.000 0.442 5 T N 4.454 119.042 114.554 0.056 0.000 2.829 5 T HA 0.508 4.858 4.350 -0.000 0.000 0.280 5 T C -0.424 174.329 174.700 0.088 0.000 0.999 5 T CA -0.520 61.621 62.100 0.068 0.000 0.983 5 T CB 1.357 70.259 68.868 0.057 0.000 0.968 5 T HN 0.446 nan 8.240 nan 0.000 0.446 6 Q N 1.735 121.595 119.800 0.100 0.000 2.330 6 Q HA 0.615 4.955 4.340 -0.000 0.000 0.269 6 Q C -0.989 175.076 176.000 0.107 0.000 1.022 6 Q CA -0.662 55.218 55.803 0.129 0.000 0.796 6 Q CB 2.324 31.152 28.738 0.150 0.000 1.271 6 Q HN 0.618 nan 8.270 nan 0.000 0.450 7 S N 2.856 118.624 115.700 0.113 0.000 2.548 7 S HA 0.730 5.200 4.470 -0.000 0.000 0.286 7 S C -2.666 171.982 174.600 0.081 0.000 1.098 7 S CA -1.483 56.767 58.200 0.083 0.000 0.930 7 S CB 1.690 64.929 63.200 0.064 0.000 1.070 7 S HN 0.327 nan 8.310 nan 0.000 0.480 8 P HA 0.324 nan 4.420 nan 0.000 0.278 8 P C 0.330 177.661 177.300 0.052 0.000 1.266 8 P CA -0.384 62.744 63.100 0.047 0.000 0.807 8 P CB 0.909 32.631 31.700 0.035 0.000 1.094 9 A N 1.116 123.960 122.820 0.041 0.000 1.968 9 A HA 0.048 4.368 4.320 -0.000 0.000 0.217 9 A C 0.880 178.484 177.584 0.033 0.000 1.169 9 A CA 1.497 53.555 52.037 0.036 0.000 0.638 9 A CB -0.760 18.256 19.000 0.026 0.000 0.812 9 A HN 0.613 nan 8.150 nan 0.000 0.446 10 T N -0.969 113.604 114.554 0.032 0.000 2.909 10 T HA 0.591 4.941 4.350 -0.000 0.000 0.299 10 T C -1.623 173.104 174.700 0.044 0.000 1.073 10 T CA -0.354 61.769 62.100 0.038 0.000 0.999 10 T CB 1.752 70.633 68.868 0.021 0.000 1.098 10 T HN 0.073 nan 8.240 nan 0.000 0.477 11 L N 1.892 123.152 121.223 0.061 0.000 2.464 11 L HA 0.644 4.984 4.340 -0.000 0.000 0.266 11 L C -0.822 176.102 176.870 0.089 0.000 0.965 11 L CA -0.290 54.586 54.840 0.061 0.000 0.833 11 L CB 2.343 44.433 42.059 0.051 0.000 1.296 11 L HN 0.668 nan 8.230 nan 0.000 0.405 12 S N 2.975 118.730 115.700 0.092 0.000 2.438 12 S HA 0.792 5.262 4.470 -0.000 0.000 0.316 12 S C -0.533 174.122 174.600 0.092 0.000 1.084 12 S CA -0.535 57.744 58.200 0.131 0.000 1.107 12 S CB 1.399 64.700 63.200 0.168 0.000 0.981 12 S HN 0.320 nan 8.310 nan 0.000 0.466 13 V N 2.662 122.625 119.914 0.082 0.000 2.815 13 V HA 0.539 4.659 4.120 -0.000 0.000 0.314 13 V C 0.176 176.289 176.094 0.032 0.000 1.064 13 V CA -0.810 61.513 62.300 0.039 0.000 0.952 13 V CB 2.221 34.054 31.823 0.016 0.000 1.020 13 V HN 0.791 nan 8.190 nan 0.000 0.439 14 T N 4.816 119.374 114.554 0.007 0.000 2.744 14 T HA 0.380 4.730 4.350 -0.000 0.000 0.291 14 T C -2.645 172.044 174.700 -0.020 0.000 0.957 14 T CA -1.156 60.938 62.100 -0.010 0.000 1.002 14 T CB 1.329 70.188 68.868 -0.015 0.000 0.919 14 T HN 0.438 nan 8.240 nan 0.000 0.468 15 P HA 0.208 nan 4.420 nan 0.000 0.262 15 P C 1.087 178.363 177.300 -0.041 0.000 1.182 15 P CA 0.899 63.980 63.100 -0.032 0.000 0.761 15 P CB 0.320 32.004 31.700 -0.026 0.000 0.795 16 G N 1.962 110.730 108.800 -0.054 0.000 2.259 16 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.217 16 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.217 16 G C -0.083 174.782 174.900 -0.058 0.000 1.001 16 G CA -0.366 44.700 45.100 -0.056 0.000 0.627 16 G HN 0.502 nan 8.290 nan 0.000 0.501 17 D N 1.109 121.478 120.400 -0.052 0.000 2.339 17 D HA 0.578 5.218 4.640 -0.000 0.000 0.245 17 D C 0.215 176.472 176.300 -0.073 0.000 1.115 17 D CA 0.421 54.391 54.000 -0.051 0.000 0.917 17 D CB 1.380 42.158 40.800 -0.036 0.000 1.192 17 D HN 0.134 nan 8.370 nan 0.000 0.428 18 S N 0.262 115.919 115.700 -0.073 0.000 2.451 18 S HA 0.516 4.986 4.470 -0.000 0.000 0.301 18 S C -0.412 174.138 174.600 -0.083 0.000 1.116 18 S CA -0.710 57.435 58.200 -0.092 0.000 1.093 18 S CB 1.781 64.930 63.200 -0.085 0.000 1.017 18 S HN 0.239 nan 8.310 nan 0.000 0.482 19 V N 2.497 122.348 119.914 -0.105 0.000 3.001 19 V HA 0.800 4.920 4.120 -0.000 0.000 0.314 19 V C -0.700 175.326 176.094 -0.114 0.000 1.099 19 V CA -0.311 61.932 62.300 -0.096 0.000 0.989 19 V CB 2.537 34.300 31.823 -0.100 0.000 1.040 19 V HN 0.799 nan 8.190 nan 0.000 0.434 20 S N 4.194 119.838 115.700 -0.094 0.000 2.614 20 S HA 0.679 5.149 4.470 -0.000 0.000 0.288 20 S C -1.124 173.432 174.600 -0.073 0.000 1.137 20 S CA -0.495 57.646 58.200 -0.098 0.000 0.992 20 S CB 1.176 64.337 63.200 -0.066 0.000 1.026 20 S HN 0.591 nan 8.310 nan 0.000 0.486 21 L N 2.874 124.034 121.223 -0.105 0.000 2.295 21 L HA 0.575 4.915 4.340 -0.000 0.000 0.285 21 L C 0.157 177.091 176.870 0.107 0.000 1.035 21 L CA -0.578 54.248 54.840 -0.023 0.000 0.806 21 L CB 1.711 43.703 42.059 -0.111 0.000 1.214 21 L HN 0.471 nan 8.230 nan 0.000 0.426 22 S N 1.146 116.954 115.700 0.180 0.000 2.617 22 S HA 0.474 4.944 4.470 -0.000 0.000 0.283 22 S C -0.685 174.126 174.600 0.352 0.000 1.189 22 S CA -0.563 57.780 58.200 0.238 0.000 1.036 22 S CB 1.795 65.079 63.200 0.140 0.000 1.014 22 S HN 0.715 nan 8.310 nan 0.000 0.522 23 c N 4.008 122.827 118.600 0.366 0.000 2.522 23 c HA 0.544 5.114 4.570 -0.000 0.000 0.344 23 c C -0.989 173.249 174.090 0.245 0.000 1.104 23 c CA -0.633 55.854 56.329 0.263 0.000 1.317 23 c CB -0.387 42.182 42.510 0.098 0.000 1.896 23 c HN 0.934 nan 8.230 nan 0.000 0.443 24 R N 4.430 125.023 120.500 0.154 0.000 2.494 24 R HA 0.730 5.070 4.340 -0.000 0.000 0.305 24 R C -0.384 175.985 176.300 0.114 0.000 0.959 24 R CA -0.357 55.821 56.100 0.130 0.000 0.864 24 R CB 1.832 32.175 30.300 0.071 0.000 1.159 24 R HN 0.761 nan 8.270 nan 0.000 0.446 25 A N 1.417 124.328 122.820 0.151 0.000 2.301 25 A HA 0.224 4.543 4.320 -0.000 0.000 0.298 25 A C 1.209 178.831 177.584 0.063 0.000 1.185 25 A CA -0.570 51.531 52.037 0.106 0.000 0.830 25 A CB 0.861 19.957 19.000 0.160 0.000 1.112 25 A HN 0.895 nan 8.150 nan 0.000 0.508 26 S N 1.780 117.502 115.700 0.038 0.000 2.500 26 S HA -0.056 4.414 4.470 -0.000 0.000 0.239 26 S C 0.580 175.196 174.600 0.026 0.000 0.989 26 S CA 1.215 59.431 58.200 0.027 0.000 0.951 26 S CB -0.343 62.869 63.200 0.020 0.000 0.759 26 S HN 0.781 nan 8.310 nan 0.000 0.523 27 Q N -0.427 119.393 119.800 0.033 0.000 2.590 27 Q HA 0.400 4.740 4.340 -0.000 0.000 0.295 27 Q C -1.238 174.794 176.000 0.052 0.000 0.973 27 Q CA -0.674 55.149 55.803 0.033 0.000 0.768 27 Q CB 1.427 30.179 28.738 0.024 0.000 1.479 27 Q HN 0.061 nan 8.270 nan 0.000 0.419 28 S N 1.665 117.394 115.700 0.049 0.000 3.232 28 S HA 0.054 4.524 4.470 -0.000 0.000 0.298 28 S C 0.971 175.614 174.600 0.072 0.000 1.159 28 S CA -0.116 58.124 58.200 0.067 0.000 1.240 28 S CB -0.912 62.316 63.200 0.047 0.000 1.584 28 S HN 0.525 nan 8.310 nan 0.000 0.558 29 I N 2.050 122.676 120.570 0.093 0.000 3.528 29 I HA 0.147 4.317 4.170 -0.000 0.000 0.298 29 I C 0.953 177.095 176.117 0.042 0.000 1.281 29 I CA 0.072 61.383 61.300 0.017 0.000 1.269 29 I CB -0.742 37.212 38.000 -0.076 0.000 1.013 29 I HN 0.627 nan 8.210 nan 0.000 0.512 30 S N 2.816 118.581 115.700 0.110 0.000 4.116 30 S HA -0.400 4.070 4.470 -0.000 0.000 0.623 30 S C 0.807 175.504 174.600 0.160 0.000 1.933 30 S CA 1.880 60.145 58.200 0.109 0.000 4.224 30 S CB -1.489 61.751 63.200 0.067 0.000 0.208 30 S HN 0.984 nan 8.310 nan 0.000 0.527 31 N N 1.081 119.837 118.700 0.093 0.000 2.291 31 N HA 0.353 5.093 4.740 -0.000 0.000 0.244 31 N C -0.819 174.660 175.510 -0.052 0.000 1.216 31 N CA 0.009 53.115 53.050 0.094 0.000 0.879 31 N CB 0.001 38.571 38.487 0.138 0.000 1.167 31 N HN 0.484 nan 8.380 nan 0.000 0.515 32 N N 1.011 119.602 118.700 -0.181 0.000 3.234 32 N HA 0.291 5.031 4.740 -0.000 0.000 0.272 32 N C -1.654 173.444 175.510 -0.686 0.000 1.254 32 N CA -0.345 52.495 53.050 -0.351 0.000 1.087 32 N CB 1.092 39.492 38.487 -0.144 0.000 1.356 32 N HN 0.245 nan 8.380 nan 0.000 0.511 33 L N 1.188 121.811 121.223 -0.999 0.000 2.505 33 L HA 0.441 4.781 4.340 -0.000 0.000 0.266 33 L C -1.349 174.853 176.870 -1.113 0.000 0.954 33 L CA -0.628 53.581 54.840 -1.052 0.000 0.852 33 L CB 1.246 42.515 42.059 -1.316 0.000 1.282 33 L HN 0.385 nan 8.230 nan 0.000 0.403 34 H N 2.216 120.945 119.070 -0.569 0.000 2.771 34 H HA 0.447 5.003 4.556 0.000 0.000 0.367 34 H C -1.730 173.254 175.328 -0.572 0.000 1.172 34 H CA -0.576 55.195 56.048 -0.462 0.000 1.186 34 H CB 1.717 31.237 29.762 -0.403 0.000 1.790 34 H HN 0.553 nan 8.280 nan 0.000 0.556 35 W N 0.743 121.832 121.300 -0.351 0.000 2.819 35 W HA 0.435 5.095 4.660 -0.000 0.000 0.337 35 W C -1.079 175.041 176.519 -0.665 0.000 1.077 35 W CA -0.515 56.667 57.345 -0.271 0.000 1.226 35 W CB 1.207 30.605 29.460 -0.103 0.000 1.419 35 W HN 0.408 nan 8.180 nan 0.000 0.502 36 Y N 0.879 121.421 120.300 0.403 0.000 2.562 36 Y HA 0.508 5.058 4.550 -0.000 0.000 0.343 36 Y C -0.096 175.931 175.900 0.212 0.000 1.025 36 Y CA -1.381 56.880 58.100 0.268 0.000 1.082 36 Y CB 2.171 40.795 38.460 0.274 0.000 1.264 36 Y HN 0.340 nan 8.280 nan 0.000 0.478 37 Q N 1.955 121.855 119.800 0.165 0.000 2.372 37 Q HA 0.474 4.814 4.340 -0.000 0.000 0.273 37 Q C -1.866 174.124 176.000 -0.017 0.000 1.078 37 Q CA -0.936 54.759 55.803 -0.180 0.000 0.806 37 Q CB 2.618 31.173 28.738 -0.305 0.000 1.332 37 Q HN 0.806 nan 8.270 nan 0.000 0.435 38 Q N 3.205 122.957 119.800 -0.079 0.000 2.263 38 Q HA 0.363 4.703 4.340 -0.000 0.000 0.266 38 Q C -1.511 174.506 176.000 0.029 0.000 1.002 38 Q CA -0.794 55.044 55.803 0.058 0.000 0.790 38 Q CB 1.499 30.359 28.738 0.204 0.000 1.272 38 Q HN 0.461 nan 8.270 nan 0.000 0.435 39 K N 1.954 122.395 120.400 0.067 0.000 2.156 39 K HA 0.201 4.521 4.320 -0.000 0.000 0.271 39 K C -0.212 176.463 176.600 0.124 0.000 0.995 39 K CA -0.389 55.970 56.287 0.121 0.000 0.890 39 K CB 1.733 34.332 32.500 0.165 0.000 1.073 39 K HN 0.823 nan 8.250 nan 0.000 0.454 40 S N 3.000 118.769 115.700 0.115 0.000 3.298 40 S HA -0.182 4.288 4.470 -0.000 0.000 0.389 40 S C 0.033 174.763 174.600 0.216 0.000 1.186 40 S CA 0.619 58.892 58.200 0.122 0.000 1.034 40 S CB -0.396 62.791 63.200 -0.022 0.000 0.735 40 S HN 0.775 nan 8.310 nan 0.000 0.510 41 H N 0.132 119.223 119.070 0.034 0.000 3.151 41 H HA -0.092 4.464 4.556 -0.000 0.000 0.230 41 H C -0.311 175.027 175.328 0.017 0.000 1.186 41 H CA 1.406 57.466 56.048 0.021 0.000 1.124 41 H CB -1.898 27.877 29.762 0.020 0.000 1.208 41 H HN 0.883 nan 8.280 nan 0.000 0.318 42 E N -0.058 120.217 120.200 0.124 0.000 2.312 42 E HA 0.553 4.903 4.350 -0.000 0.000 0.267 42 E C 0.085 176.706 176.600 0.036 0.000 0.894 42 E CA -0.431 56.013 56.400 0.072 0.000 0.773 42 E CB 1.922 31.671 29.700 0.080 0.000 1.241 42 E HN 0.236 nan 8.360 nan 0.000 0.432 43 S N 1.472 117.179 115.700 0.012 0.000 2.584 43 S HA 0.252 4.722 4.470 -0.000 0.000 0.270 43 S C -2.277 172.329 174.600 0.010 0.000 1.346 43 S CA -1.166 57.023 58.200 -0.020 0.000 1.018 43 S CB -0.048 63.135 63.200 -0.029 0.000 0.899 43 S HN 0.240 nan 8.310 nan 0.000 0.542 44 P HA 0.247 nan 4.420 nan 0.000 0.270 44 P C -0.452 176.930 177.300 0.137 0.000 1.223 44 P CA -0.309 62.837 63.100 0.077 0.000 0.785 44 P CB 0.399 32.099 31.700 -0.001 0.000 0.923 45 R N 2.195 122.812 120.500 0.195 0.000 2.534 45 R HA 0.423 4.763 4.340 -0.000 0.000 0.301 45 R C -0.714 175.699 176.300 0.189 0.000 0.961 45 R CA -0.794 55.398 56.100 0.154 0.000 0.871 45 R CB 0.707 31.046 30.300 0.066 0.000 1.170 45 R HN 0.433 nan 8.270 nan 0.000 0.446 46 L N 6.006 127.315 121.223 0.143 0.000 2.456 46 L HA 0.067 4.407 4.340 -0.000 0.000 0.272 46 L C 0.055 176.858 176.870 -0.111 0.000 1.189 46 L CA 0.384 55.174 54.840 -0.083 0.000 0.846 46 L CB 0.834 42.879 42.059 -0.024 0.000 1.111 46 L HN 0.907 nan 8.230 nan 0.000 0.475 47 L N 5.119 126.235 121.223 -0.179 0.000 2.519 47 L HA 0.311 4.651 4.340 -0.000 0.000 0.194 47 L C 0.194 177.022 176.870 -0.071 0.000 1.072 47 L CA 0.243 54.988 54.840 -0.158 0.000 0.845 47 L CB 0.363 42.249 42.059 -0.288 0.000 1.138 47 L HN 0.471 nan 8.230 nan 0.000 0.487 48 I N 0.723 121.288 120.570 -0.008 0.000 2.608 48 I HA 0.272 4.442 4.170 -0.000 0.000 0.295 48 I C -0.912 175.277 176.117 0.121 0.000 1.049 48 I CA -0.611 60.743 61.300 0.090 0.000 1.063 48 I CB 2.255 40.344 38.000 0.148 0.000 1.248 48 I HN 0.068 nan 8.210 nan 0.000 0.424 49 K N 4.472 124.972 120.400 0.167 0.000 2.375 49 K HA 0.474 4.794 4.320 -0.000 0.000 0.249 49 K C -1.114 175.639 176.600 0.256 0.000 0.942 49 K CA -0.795 55.671 56.287 0.299 0.000 0.806 49 K CB 1.517 34.233 32.500 0.360 0.000 1.227 49 K HN 0.492 nan 8.250 nan 0.000 0.430 50 Y N 1.639 121.890 120.300 -0.081 0.000 3.001 50 Y HA -0.331 4.219 4.550 -0.000 0.000 0.199 50 Y C 0.888 176.754 175.900 -0.057 0.000 1.320 50 Y CA 0.916 58.920 58.100 -0.159 0.000 0.974 50 Y CB -2.042 36.420 38.460 0.003 0.000 1.291 50 Y HN 0.693 nan 8.280 nan 0.000 0.465 51 V N -2.455 117.462 119.914 0.005 0.000 0.421 51 V HA -0.484 3.636 4.120 -0.000 0.000 0.092 51 V C 1.231 177.452 176.094 0.212 0.000 2.633 51 V CA 2.729 65.110 62.300 0.135 0.000 3.758 51 V CB -1.446 30.503 31.823 0.210 0.000 1.024 51 V HN 1.121 nan 8.190 nan 0.000 1.077 52 S N -2.142 113.657 115.700 0.164 0.000 2.998 52 S HA 0.333 4.803 4.470 -0.000 0.000 0.256 52 S C -0.044 174.624 174.600 0.114 0.000 0.970 52 S CA -0.181 58.097 58.200 0.130 0.000 1.238 52 S CB 0.471 63.736 63.200 0.107 0.000 1.170 52 S HN 0.718 nan 8.310 nan 0.000 0.663 53 Q N 2.133 122.016 119.800 0.137 0.000 2.337 53 Q HA 0.548 4.888 4.340 -0.000 0.000 0.255 53 Q C -0.339 175.725 176.000 0.107 0.000 0.997 53 Q CA -0.167 55.708 55.803 0.119 0.000 0.925 53 Q CB 1.347 30.170 28.738 0.140 0.000 1.212 53 Q HN 0.318 nan 8.270 nan 0.000 0.436 54 S N 1.595 117.343 115.700 0.080 0.000 2.632 54 S HA 0.468 4.938 4.470 -0.000 0.000 0.267 54 S C -0.289 174.347 174.600 0.061 0.000 1.276 54 S CA -0.528 57.713 58.200 0.068 0.000 0.998 54 S CB 0.749 63.990 63.200 0.067 0.000 0.953 54 S HN 0.564 nan 8.310 nan 0.000 0.547 55 S N 1.646 117.375 115.700 0.049 0.000 2.621 55 S HA 0.481 4.951 4.470 -0.000 0.000 0.302 55 S C -0.463 174.161 174.600 0.040 0.000 1.093 55 S CA -0.884 57.341 58.200 0.042 0.000 1.017 55 S CB 1.530 64.749 63.200 0.031 0.000 1.077 55 S HN 0.853 nan 8.310 nan 0.000 0.517 56 S N 0.581 116.303 115.700 0.037 0.000 2.510 56 S HA 0.519 4.989 4.470 -0.000 0.000 0.279 56 S C 1.180 175.801 174.600 0.036 0.000 1.284 56 S CA 0.270 58.491 58.200 0.035 0.000 1.059 56 S CB -0.083 63.136 63.200 0.031 0.000 0.901 56 S HN 1.773 nan 8.310 nan 0.000 0.491 57 G N 2.954 111.778 108.800 0.041 0.000 2.284 57 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.201 57 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.201 57 G C -0.002 174.934 174.900 0.061 0.000 0.998 57 G CA -0.176 44.950 45.100 0.043 0.000 0.651 57 G HN 0.702 nan 8.290 nan 0.000 0.489 58 I N 3.566 124.176 120.570 0.067 0.000 2.416 58 I HA 0.292 4.462 4.170 -0.000 0.000 0.288 58 I C -1.490 174.727 176.117 0.166 0.000 1.051 58 I CA -2.252 59.115 61.300 0.112 0.000 1.375 58 I CB 0.429 38.467 38.000 0.062 0.000 1.407 58 I HN 0.001 nan 8.210 nan 0.000 0.516 59 P HA 0.020 nan 4.420 nan 0.000 0.266 59 P C 0.809 178.192 177.300 0.138 0.000 1.195 59 P CA -0.068 63.119 63.100 0.146 0.000 0.768 59 P CB 0.506 32.264 31.700 0.096 0.000 0.838 60 S N 2.714 118.441 115.700 0.044 0.000 2.500 60 S HA -0.177 4.293 4.470 -0.000 0.000 0.239 60 S C 1.368 175.948 174.600 -0.034 0.000 0.989 60 S CA 0.328 58.541 58.200 0.021 0.000 0.951 60 S CB -0.590 62.609 63.200 -0.002 0.000 0.759 60 S HN 0.621 nan 8.310 nan 0.000 0.523 61 R N 0.162 120.578 120.500 -0.139 0.000 2.335 61 R HA 0.216 4.556 4.340 -0.000 0.000 0.223 61 R C -1.060 174.996 176.300 -0.406 0.000 0.940 61 R CA -0.127 55.803 56.100 -0.282 0.000 1.086 61 R CB -0.543 29.538 30.300 -0.365 0.000 1.073 61 R HN 0.444 nan 8.270 nan 0.000 0.504 62 F N 1.287 121.194 119.950 -0.072 0.000 2.477 62 F HA 0.375 4.902 4.527 -0.000 0.000 0.335 62 F C 0.195 175.943 175.800 -0.086 0.000 1.130 62 F CA -0.758 57.182 58.000 -0.101 0.000 0.948 62 F CB 2.004 40.952 39.000 -0.088 0.000 1.154 62 F HN 0.053 nan 8.300 nan 0.000 0.439 63 S N 1.741 117.481 115.700 0.066 0.000 2.627 63 S HA 1.001 5.471 4.470 -0.000 0.000 0.283 63 S C -0.685 173.894 174.600 -0.035 0.000 1.127 63 S CA -0.573 57.638 58.200 0.020 0.000 0.863 63 S CB 2.118 65.317 63.200 -0.001 0.000 1.121 63 S HN 0.958 nan 8.310 nan 0.000 0.479 64 G N -0.005 108.790 108.800 -0.008 0.000 2.725 64 G HA2 0.821 4.781 3.960 -0.000 0.000 0.288 64 G HA3 0.821 4.781 3.960 -0.000 0.000 0.288 64 G C -0.836 174.110 174.900 0.076 0.000 1.399 64 G CA -0.280 44.813 45.100 -0.011 0.000 0.859 64 G HN 1.909 nan 8.290 nan 0.000 0.479 65 S N -2.024 113.760 115.700 0.141 0.000 2.643 65 S HA 0.922 5.392 4.470 -0.000 0.000 0.266 65 S C 0.101 174.838 174.600 0.229 0.000 1.130 65 S CA 0.488 58.782 58.200 0.156 0.000 0.817 65 S CB 1.330 64.574 63.200 0.073 0.000 1.107 65 S HN 2.678 nan 8.310 nan 0.000 0.471 66 G N 0.156 109.041 108.800 0.142 0.000 2.286 66 G HA2 0.483 4.443 3.960 -0.000 0.000 0.118 66 G HA3 0.483 4.443 3.960 -0.000 0.000 0.118 66 G C -0.152 174.742 174.900 -0.009 0.000 1.267 66 G CA 0.531 45.617 45.100 -0.023 0.000 1.171 66 G HN 2.321 nan 8.290 nan 0.000 0.465 67 S N -0.889 114.747 115.700 -0.106 0.000 2.717 67 S HA 0.516 4.986 4.470 -0.000 0.000 0.819 67 S C 0.919 175.482 174.600 -0.060 0.000 0.709 67 S CA 1.366 59.654 58.200 0.147 0.000 1.600 67 S CB -0.874 62.391 63.200 0.108 0.000 1.144 67 S HN 3.012 nan 8.310 nan 0.000 0.471 68 G N 3.215 112.085 108.800 0.117 0.000 2.472 68 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.217 68 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.217 68 G C 0.732 175.693 174.900 0.101 0.000 2.125 68 G CA 0.896 46.034 45.100 0.064 0.000 1.637 68 G HN 1.975 nan 8.290 nan 0.000 0.548 69 T N -1.917 112.504 114.554 -0.221 0.000 2.969 69 T HA 0.415 4.765 4.350 -0.000 0.000 0.258 69 T C -0.380 174.138 174.700 -0.304 0.000 0.962 69 T CA 1.023 63.064 62.100 -0.098 0.000 0.903 69 T CB 0.984 69.828 68.868 -0.040 0.000 1.177 69 T HN 0.368 nan 8.240 nan 0.000 0.511 70 D N 1.446 121.372 120.400 -0.790 0.000 2.505 70 D HA 0.573 5.213 4.640 -0.000 0.000 0.250 70 D C -1.243 174.512 176.300 -0.908 0.000 1.164 70 D CA -0.399 53.254 54.000 -0.579 0.000 0.870 70 D CB 1.137 41.775 40.800 -0.271 0.000 1.160 70 D HN 0.238 nan 8.370 nan 0.000 0.549 71 F N 0.032 120.052 119.950 0.117 0.000 2.556 71 F HA 0.636 5.163 4.527 0.000 0.000 0.327 71 F C 0.747 176.732 175.800 0.309 0.000 1.059 71 F CA -0.801 57.328 58.000 0.214 0.000 0.953 71 F CB 1.805 40.943 39.000 0.230 0.000 1.227 71 F HN -0.138 nan 8.300 nan 0.000 0.478 72 T N 2.655 117.452 114.554 0.405 0.000 2.881 72 T HA 0.510 4.860 4.350 -0.000 0.000 0.290 72 T C -1.418 173.204 174.700 -0.131 0.000 1.000 72 T CA -0.444 61.760 62.100 0.172 0.000 0.978 72 T CB 1.700 70.596 68.868 0.046 0.000 0.997 72 T HN 0.452 nan 8.240 nan 0.000 0.443 73 L N 2.819 123.683 121.223 -0.599 0.000 2.307 73 L HA 0.745 5.085 4.340 -0.000 0.000 0.282 73 L C -0.429 176.198 176.870 -0.406 0.000 1.051 73 L CA 0.156 54.476 54.840 -0.867 0.000 0.804 73 L CB 1.422 42.544 42.059 -1.562 0.000 1.197 73 L HN 0.608 nan 8.230 nan 0.000 0.431 74 S N 5.641 121.186 115.700 -0.258 0.000 2.519 74 S HA 0.677 5.147 4.470 -0.000 0.000 0.309 74 S C -0.581 173.928 174.600 -0.151 0.000 1.100 74 S CA -0.400 57.697 58.200 -0.172 0.000 1.059 74 S CB 1.026 64.154 63.200 -0.120 0.000 1.008 74 S HN 0.489 nan 8.310 nan 0.000 0.478 75 I N 2.927 123.383 120.570 -0.191 0.000 2.339 75 I HA 0.383 4.553 4.170 -0.000 0.000 0.290 75 I C -0.280 175.681 176.117 -0.259 0.000 0.994 75 I CA -0.680 60.434 61.300 -0.309 0.000 1.191 75 I CB 1.212 38.999 38.000 -0.355 0.000 1.343 75 I HN 0.427 nan 8.210 nan 0.000 0.458 76 N N 3.528 122.063 118.700 -0.275 0.000 2.426 76 N HA 0.349 5.089 4.740 -0.000 0.000 0.275 76 N C -0.602 174.782 175.510 -0.211 0.000 1.019 76 N CA 0.016 52.948 53.050 -0.196 0.000 0.941 76 N CB 1.080 39.476 38.487 -0.151 0.000 1.123 76 N HN 0.631 nan 8.380 nan 0.000 0.486 77 S N -0.136 115.470 115.700 -0.157 0.000 3.866 77 S HA -0.133 4.337 4.470 -0.000 0.000 0.427 77 S C -0.163 174.339 174.600 -0.162 0.000 0.891 77 S CA -0.251 57.866 58.200 -0.137 0.000 1.275 77 S CB -1.366 61.756 63.200 -0.131 0.000 0.872 77 S HN 0.412 nan 8.310 nan 0.000 0.562 78 V N 2.457 122.284 119.914 -0.145 0.000 2.539 78 V HA -0.037 4.083 4.120 -0.000 0.000 0.300 78 V C 1.199 177.231 176.094 -0.103 0.000 1.019 78 V CA 0.803 63.022 62.300 -0.134 0.000 1.160 78 V CB 0.222 31.993 31.823 -0.087 0.000 0.901 78 V HN 0.543 nan 8.190 nan 0.000 0.481 79 E N 3.184 123.313 120.200 -0.119 0.000 2.280 79 E HA 0.218 4.568 4.350 -0.000 0.000 0.264 79 E C 0.929 177.476 176.600 -0.089 0.000 1.064 79 E CA -0.464 55.880 56.400 -0.093 0.000 0.900 79 E CB 0.950 30.589 29.700 -0.101 0.000 1.123 79 E HN 0.586 nan 8.360 nan 0.000 0.418 80 T N 1.295 115.810 114.554 -0.065 0.000 2.803 80 T HA -0.180 4.170 4.350 -0.000 0.000 0.269 80 T C 1.434 175.952 174.700 -0.303 0.000 1.052 80 T CA 1.696 63.779 62.100 -0.027 0.000 1.136 80 T CB -0.119 68.781 68.868 0.054 0.000 0.864 80 T HN 0.579 nan 8.240 nan 0.000 0.467 81 E N 0.713 120.690 120.200 -0.372 0.000 2.516 81 E HA -0.104 4.246 4.350 -0.000 0.000 0.199 81 E C 0.671 176.864 176.600 -0.677 0.000 1.069 81 E CA 0.672 56.667 56.400 -0.674 0.000 0.876 81 E CB -0.086 29.446 29.700 -0.281 0.000 0.843 81 E HN 0.324 nan 8.360 nan 0.000 0.530 82 D N 1.321 121.490 120.400 -0.385 0.000 2.355 82 D HA 0.021 4.661 4.640 -0.000 0.000 0.218 82 D C 0.273 176.594 176.300 0.036 0.000 1.004 82 D CA 0.027 53.994 54.000 -0.056 0.000 0.880 82 D CB -0.293 40.531 40.800 0.041 0.000 0.911 82 D HN 0.287 nan 8.370 nan 0.000 0.528 83 F N 0.594 120.647 119.950 0.172 0.000 2.602 83 F HA 0.445 4.972 4.527 -0.000 0.000 0.367 83 F C 0.995 176.878 175.800 0.138 0.000 1.126 83 F CA -0.754 57.340 58.000 0.158 0.000 1.321 83 F CB -0.007 39.050 39.000 0.095 0.000 1.094 83 F HN -0.028 nan 8.300 nan 0.000 0.594 84 G N 2.347 111.383 108.800 0.393 0.000 2.333 84 G HA2 0.425 4.385 3.960 -0.000 0.000 0.288 84 G HA3 0.425 4.385 3.960 -0.000 0.000 0.288 84 G C -2.113 172.769 174.900 -0.029 0.000 1.286 84 G CA -0.897 44.280 45.100 0.129 0.000 0.865 84 G HN 0.860 nan 8.290 nan 0.000 0.506 85 M N 0.230 119.674 119.600 -0.260 0.000 2.321 85 M HA 0.800 5.280 4.480 -0.000 0.000 0.315 85 M C -1.980 173.961 176.300 -0.599 0.000 1.052 85 M CA -0.693 54.423 55.300 -0.307 0.000 0.936 85 M CB 1.535 34.039 32.600 -0.159 0.000 1.639 85 M HN 0.467 nan 8.290 nan 0.000 0.433 86 Y N 4.738 124.893 120.300 -0.243 0.000 2.364 86 Y HA 0.717 5.267 4.550 -0.000 0.000 0.340 86 Y C -1.295 174.547 175.900 -0.096 0.000 0.975 86 Y CA -0.357 57.725 58.100 -0.030 0.000 1.089 86 Y CB 1.342 39.859 38.460 0.094 0.000 1.192 86 Y HN 0.562 nan 8.280 nan 0.000 0.454 87 F N 1.677 121.908 119.950 0.469 0.000 2.581 87 F HA 0.569 5.096 4.527 -0.000 0.000 0.311 87 F C -0.394 175.550 175.800 0.240 0.000 1.113 87 F CA -1.312 56.892 58.000 0.340 0.000 0.935 87 F CB 1.246 40.431 39.000 0.309 0.000 1.232 87 F HN 0.507 nan 8.300 nan 0.000 0.445 88 c N 1.131 119.741 118.600 0.016 0.000 2.364 88 c HA 0.811 5.381 4.570 -0.000 0.000 0.356 88 c C -0.464 173.497 174.090 -0.214 0.000 1.201 88 c CA -0.676 55.330 56.329 -0.539 0.000 2.227 88 c CB 1.360 43.210 42.510 -1.099 0.000 2.387 88 c HN 0.878 nan 8.230 nan 0.000 0.546 89 Q N 1.439 121.044 119.800 -0.324 0.000 2.347 89 Q HA 0.498 4.838 4.340 -0.000 0.000 0.271 89 Q C -1.327 174.387 176.000 -0.476 0.000 1.064 89 Q CA -0.072 55.440 55.803 -0.485 0.000 0.800 89 Q CB 2.215 30.655 28.738 -0.497 0.000 1.304 89 Q HN 0.967 nan 8.270 nan 0.000 0.438 90 Q N 0.623 120.128 119.800 -0.492 0.000 2.226 90 Q HA 0.543 4.883 4.340 -0.000 0.000 0.256 90 Q C -0.371 175.376 176.000 -0.421 0.000 0.962 90 Q CA -0.458 55.082 55.803 -0.438 0.000 0.887 90 Q CB 1.811 30.331 28.738 -0.363 0.000 1.282 90 Q HN 0.550 nan 8.270 nan 0.000 0.449 91 S N 0.136 115.611 115.700 -0.375 0.000 2.855 91 S HA 0.149 4.619 4.470 -0.000 0.000 0.249 91 S C 0.411 174.773 174.600 -0.397 0.000 1.033 91 S CA -0.389 57.569 58.200 -0.403 0.000 1.038 91 S CB -0.306 62.738 63.200 -0.260 0.000 0.960 91 S HN 0.726 nan 8.310 nan 0.000 0.548 92 N N 1.859 120.368 118.700 -0.319 0.000 2.109 92 N HA 0.003 4.742 4.740 -0.000 0.000 0.188 92 N C 0.358 175.739 175.510 -0.215 0.000 1.034 92 N CA 1.104 54.039 53.050 -0.192 0.000 0.846 92 N CB 0.226 38.641 38.487 -0.121 0.000 1.010 92 N HN 0.427 nan 8.380 nan 0.000 0.425 93 S N -1.385 114.155 115.700 -0.267 0.000 2.801 93 S HA 0.511 4.981 4.470 -0.000 0.000 0.312 93 S C -1.100 173.288 174.600 -0.353 0.000 1.112 93 S CA -0.734 57.410 58.200 -0.093 0.000 0.943 93 S CB 1.584 64.791 63.200 0.012 0.000 1.269 93 S HN 0.226 nan 8.310 nan 0.000 0.558 94 W N 2.381 123.667 121.300 -0.023 0.000 2.785 94 W HA 0.384 5.044 4.660 -0.000 0.000 0.333 94 W C -2.431 174.079 176.519 -0.016 0.000 1.062 94 W CA -1.570 55.762 57.345 -0.021 0.000 1.233 94 W CB 1.064 30.516 29.460 -0.013 0.000 1.413 94 W HN 0.507 nan 8.180 nan 0.000 0.489 95 P HA 0.126 nan 4.420 nan 0.000 0.269 95 P C -0.142 177.075 177.300 -0.139 0.000 1.215 95 P CA -0.115 63.030 63.100 0.075 0.000 0.780 95 P CB 0.944 32.682 31.700 0.063 0.000 0.898 96 R N 0.874 121.203 120.500 -0.286 0.000 2.679 96 R HA 0.389 4.729 4.340 -0.000 0.000 0.268 96 R C 0.577 176.736 176.300 -0.235 0.000 1.044 96 R CA 0.267 56.143 56.100 -0.374 0.000 1.105 96 R CB -0.533 29.519 30.300 -0.415 0.000 0.989 96 R HN 0.642 nan 8.270 nan 0.000 0.447 97 T N -0.908 113.453 114.554 -0.320 0.000 2.916 97 T HA 0.630 4.980 4.350 -0.000 0.000 0.298 97 T C -0.490 173.994 174.700 -0.359 0.000 1.031 97 T CA -0.788 61.204 62.100 -0.180 0.000 0.993 97 T CB 0.748 69.561 68.868 -0.091 0.000 1.045 97 T HN 0.200 nan 8.240 nan 0.000 0.454 98 F N 1.184 121.059 119.950 -0.125 0.000 2.378 98 F HA 0.694 5.221 4.527 -0.000 0.000 0.325 98 F C 1.446 177.234 175.800 -0.019 0.000 1.097 98 F CA -0.164 57.773 58.000 -0.105 0.000 1.079 98 F CB 1.013 39.893 39.000 -0.201 0.000 1.240 98 F HN 0.979 nan 8.300 nan 0.000 0.519 99 G N -0.153 108.787 108.800 0.233 0.000 2.557 99 G HA2 0.399 4.359 3.960 -0.000 0.000 0.292 99 G HA3 0.399 4.359 3.960 -0.000 0.000 0.292 99 G C 0.932 176.029 174.900 0.328 0.000 1.237 99 G CA -0.323 44.904 45.100 0.211 0.000 0.978 99 G HN 0.883 nan 8.290 nan 0.000 0.498 100 G N -1.545 107.395 108.800 0.234 0.000 2.572 100 G HA2 0.452 4.412 3.960 -0.000 0.000 0.216 100 G HA3 0.452 4.412 3.960 -0.000 0.000 0.216 100 G C 1.001 176.043 174.900 0.237 0.000 1.133 100 G CA 0.999 46.236 45.100 0.229 0.000 0.791 100 G HN 1.997 nan 8.290 nan 0.000 0.538 101 G N -1.653 107.232 108.800 0.142 0.000 2.721 101 G HA2 0.100 4.060 3.960 -0.000 0.000 0.686 101 G HA3 0.100 4.060 3.960 -0.000 0.000 0.686 101 G C -0.522 174.329 174.900 -0.082 0.000 1.236 101 G CA -0.345 44.582 45.100 -0.288 0.000 0.786 101 G HN 0.582 nan 8.290 nan 0.000 0.616 102 T N 2.998 117.516 114.554 -0.060 0.000 2.792 102 T HA 0.520 4.870 4.350 -0.000 0.000 0.280 102 T C 0.275 175.017 174.700 0.071 0.000 0.990 102 T CA -0.611 61.518 62.100 0.049 0.000 0.960 102 T CB 1.597 70.537 68.868 0.121 0.000 0.939 102 T HN 0.583 nan 8.240 nan 0.000 0.439 103 K N 2.921 123.359 120.400 0.064 0.000 2.276 103 K HA 0.390 4.710 4.320 -0.000 0.000 0.285 103 K C -1.036 175.658 176.600 0.157 0.000 1.062 103 K CA -0.751 55.594 56.287 0.097 0.000 0.918 103 K CB 0.815 33.352 32.500 0.061 0.000 1.055 103 K HN 0.300 nan 8.250 nan 0.000 0.477 104 L N 4.872 126.241 121.223 0.243 0.000 2.280 104 L HA 0.234 4.574 4.340 -0.000 0.000 0.287 104 L C -0.686 176.341 176.870 0.263 0.000 1.023 104 L CA -0.161 54.823 54.840 0.240 0.000 0.819 104 L CB 1.125 43.351 42.059 0.278 0.000 1.212 104 L HN 0.587 nan 8.230 nan 0.000 0.420 105 E N 4.755 125.090 120.200 0.225 0.000 2.221 105 E HA 0.576 4.926 4.350 -0.000 0.000 0.268 105 E C -1.018 175.721 176.600 0.230 0.000 0.933 105 E CA -0.884 55.667 56.400 0.253 0.000 0.809 105 E CB 1.714 31.586 29.700 0.286 0.000 1.190 105 E HN 0.254 nan 8.360 nan 0.000 0.406 106 I N 1.988 122.697 120.570 0.232 0.000 2.371 106 I HA 0.211 4.381 4.170 -0.000 0.000 0.290 106 I C 0.262 176.459 176.117 0.134 0.000 1.028 106 I CA -0.425 60.971 61.300 0.159 0.000 1.345 106 I CB 0.551 38.646 38.000 0.159 0.000 1.407 106 I HN 0.667 nan 8.210 nan 0.000 0.501 107 K N 7.463 127.904 120.400 0.068 0.000 2.110 107 K HA 0.683 5.003 4.320 -0.000 0.000 0.263 107 K C -0.206 176.246 176.600 -0.246 0.000 0.975 107 K CA -0.499 55.787 56.287 -0.003 0.000 0.895 107 K CB 1.595 34.139 32.500 0.072 0.000 1.060 107 K HN 0.816 nan 8.250 nan 0.000 0.448 108 R N 1.053 121.206 120.500 -0.579 0.000 2.909 108 R HA 0.573 4.913 4.340 -0.000 0.000 0.262 108 R C -1.502 174.578 176.300 -0.367 0.000 1.095 108 R CA -1.010 54.789 56.100 -0.503 0.000 0.965 108 R CB 0.345 30.326 30.300 -0.532 0.000 1.300 108 R HN 0.465 nan 8.270 nan 0.000 0.442 109 A N 1.290 123.975 122.820 -0.225 0.000 2.492 109 A HA 0.209 4.529 4.320 -0.000 0.000 0.254 109 A C -0.597 176.993 177.584 0.009 0.000 1.091 109 A CA -0.144 51.851 52.037 -0.069 0.000 0.768 109 A CB -0.255 18.718 19.000 -0.046 0.000 1.028 109 A HN 0.579 nan 8.150 nan 0.000 0.498 110 D N 0.835 121.310 120.400 0.126 0.000 2.506 110 D HA 0.371 5.011 4.640 -0.000 0.000 0.234 110 D C 0.205 176.637 176.300 0.220 0.000 1.143 110 D CA 1.744 55.901 54.000 0.263 0.000 0.871 110 D CB 0.725 41.658 40.800 0.222 0.000 1.190 110 D HN 0.779 nan 8.370 nan 0.000 0.459 111 A N 1.075 124.070 122.820 0.292 0.000 2.437 111 A HA 0.666 4.986 4.320 -0.000 0.000 0.293 111 A C -0.713 176.946 177.584 0.126 0.000 1.038 111 A CA -0.603 51.548 52.037 0.190 0.000 0.708 111 A CB 1.491 20.606 19.000 0.192 0.000 1.251 111 A HN 0.523 nan 8.150 nan 0.000 0.409 112 A N 3.769 126.620 122.820 0.052 0.000 2.310 112 A HA 0.881 5.201 4.320 -0.000 0.000 0.299 112 A C -2.372 175.192 177.584 -0.032 0.000 1.147 112 A CA -1.507 50.488 52.037 -0.070 0.000 0.818 112 A CB 0.111 19.111 19.000 -0.001 0.000 1.096 112 A HN 0.598 nan 8.150 nan 0.000 0.495 113 P HA 0.428 nan 4.420 nan 0.000 0.280 113 P C -0.753 176.568 177.300 0.036 0.000 1.272 113 P CA -0.244 62.891 63.100 0.059 0.000 0.819 113 P CB 0.981 32.665 31.700 -0.027 0.000 1.122 114 T N -0.030 114.576 114.554 0.087 0.000 2.788 114 T HA 0.360 4.710 4.350 -0.000 0.000 0.296 114 T C 0.252 175.005 174.700 0.089 0.000 1.009 114 T CA -0.482 61.657 62.100 0.066 0.000 0.949 114 T CB 0.530 69.439 68.868 0.067 0.000 0.946 114 T HN 0.072 nan 8.240 nan 0.000 0.453 115 V N 2.890 122.836 119.914 0.054 0.000 2.904 115 V HA 0.646 4.766 4.120 -0.000 0.000 0.305 115 V C 0.182 176.333 176.094 0.096 0.000 1.067 115 V CA -0.419 61.920 62.300 0.066 0.000 1.044 115 V CB 1.740 33.555 31.823 -0.012 0.000 1.050 115 V HN 1.042 nan 8.190 nan 0.000 0.475 116 S N 3.455 119.245 115.700 0.150 0.000 2.461 116 S HA 0.361 4.831 4.470 -0.000 0.000 0.245 116 S C -0.761 173.931 174.600 0.154 0.000 1.039 116 S CA -0.335 57.939 58.200 0.122 0.000 1.077 116 S CB 0.888 64.262 63.200 0.291 0.000 1.171 116 S HN 0.674 nan 8.310 nan 0.000 0.433 117 I N 3.757 124.357 120.570 0.049 0.000 2.315 117 I HA 0.630 4.800 4.170 -0.000 0.000 0.291 117 I C -1.613 174.630 176.117 0.210 0.000 1.006 117 I CA -0.522 60.928 61.300 0.249 0.000 1.265 117 I CB 0.170 38.349 38.000 0.298 0.000 1.387 117 I HN 0.385 nan 8.210 nan 0.000 0.475 118 F N 7.744 127.775 119.950 0.135 0.000 2.508 118 F HA 0.652 5.179 4.527 0.000 0.000 0.325 118 F C -2.329 173.395 175.800 -0.126 0.000 1.090 118 F CA -3.066 54.912 58.000 -0.038 0.000 0.945 118 F CB 0.932 39.905 39.000 -0.045 0.000 1.156 118 F HN 0.312 nan 8.300 nan 0.000 0.463 119 P HA 0.347 nan 4.420 nan 0.000 0.286 119 P C -2.569 174.610 177.300 -0.201 0.000 1.261 119 P CA -1.503 61.303 63.100 -0.489 0.000 0.821 119 P CB 0.329 31.364 31.700 -1.109 0.000 1.013 120 P HA -0.072 nan 4.420 nan 0.000 0.270 120 P C -0.235 176.965 177.300 -0.166 0.000 1.181 120 P CA 0.790 63.735 63.100 -0.258 0.000 0.767 120 P CB 0.136 31.555 31.700 -0.468 0.000 0.799 121 S N 0.346 115.965 115.700 -0.135 0.000 2.585 121 S HA 0.149 4.619 4.470 -0.000 0.000 0.277 121 S C 1.561 176.114 174.600 -0.079 0.000 1.241 121 S CA -0.068 58.080 58.200 -0.087 0.000 1.041 121 S CB 0.819 63.977 63.200 -0.069 0.000 0.987 121 S HN 0.584 nan 8.310 nan 0.000 0.512 122 S N 2.960 118.629 115.700 -0.051 0.000 2.368 122 S HA -0.263 4.207 4.470 -0.000 0.000 0.226 122 S C 1.383 175.961 174.600 -0.038 0.000 1.044 122 S CA 1.772 59.951 58.200 -0.034 0.000 1.062 122 S CB -0.752 62.436 63.200 -0.020 0.000 0.931 122 S HN 0.739 nan 8.310 nan 0.000 0.440 123 E N 1.467 121.644 120.200 -0.038 0.000 2.118 123 E HA -0.149 4.201 4.350 -0.000 0.000 0.195 123 E C 2.263 178.835 176.600 -0.046 0.000 0.992 123 E CA 1.350 57.728 56.400 -0.036 0.000 0.804 123 E CB -0.455 29.225 29.700 -0.033 0.000 0.741 123 E HN 0.687 nan 8.360 nan 0.000 0.458 124 Q N 0.192 119.953 119.800 -0.065 0.000 2.030 124 Q HA -0.167 4.173 4.340 -0.000 0.000 0.204 124 Q C 2.181 178.133 176.000 -0.080 0.000 0.986 124 Q CA 1.328 57.081 55.803 -0.084 0.000 0.843 124 Q CB -0.180 28.487 28.738 -0.118 0.000 0.904 124 Q HN 0.326 nan 8.270 nan 0.000 0.420 125 L N 0.287 121.461 121.223 -0.082 0.000 2.187 125 L HA -0.177 4.163 4.340 -0.000 0.000 0.213 125 L C 2.276 179.126 176.870 -0.033 0.000 1.100 125 L CA 1.509 56.310 54.840 -0.064 0.000 0.765 125 L CB -0.507 41.523 42.059 -0.047 0.000 0.904 125 L HN 0.330 nan 8.230 nan 0.000 0.437 126 T N -4.382 110.154 114.554 -0.030 0.000 3.155 126 T HA -0.055 4.295 4.350 -0.000 0.000 0.264 126 T C 1.522 176.209 174.700 -0.022 0.000 1.160 126 T CA 0.822 62.910 62.100 -0.019 0.000 1.075 126 T CB -0.091 68.767 68.868 -0.017 0.000 0.921 126 T HN 0.152 nan 8.240 nan 0.000 0.533 127 S N 0.216 115.897 115.700 -0.032 0.000 2.568 127 S HA 0.476 4.946 4.470 -0.000 0.000 0.232 127 S C 1.757 176.339 174.600 -0.030 0.000 0.975 127 S CA -0.026 58.155 58.200 -0.031 0.000 0.949 127 S CB 0.114 63.290 63.200 -0.040 0.000 0.829 127 S HN 0.784 nan 8.310 nan 0.000 0.479 128 G N 1.369 110.154 108.800 -0.025 0.000 2.175 128 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.265 128 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.265 128 G C 0.245 175.126 174.900 -0.031 0.000 0.979 128 G CA 0.095 45.185 45.100 -0.018 0.000 0.663 128 G HN 0.823 nan 8.290 nan 0.000 0.533 129 G N -1.096 107.671 108.800 -0.056 0.000 2.452 129 G HA2 0.853 4.812 3.960 -0.000 0.000 0.324 129 G HA3 0.853 4.812 3.960 -0.000 0.000 0.324 129 G C -0.490 174.323 174.900 -0.146 0.000 1.214 129 G CA 0.030 45.080 45.100 -0.083 0.000 0.947 129 G HN 1.600 nan 8.290 nan 0.000 0.478 130 A N 1.224 123.925 122.820 -0.199 0.000 2.499 130 A HA 0.728 5.048 4.320 -0.000 0.000 0.280 130 A C -0.329 177.049 177.584 -0.345 0.000 1.135 130 A CA -0.450 51.360 52.037 -0.377 0.000 0.744 130 A CB 1.434 20.063 19.000 -0.618 0.000 1.213 130 A HN 0.677 nan 8.150 nan 0.000 0.434 131 S N 0.988 116.501 115.700 -0.312 0.000 2.437 131 S HA 0.598 5.068 4.470 -0.000 0.000 0.305 131 S C -0.364 174.079 174.600 -0.262 0.000 1.109 131 S CA -0.353 57.689 58.200 -0.264 0.000 1.099 131 S CB 1.169 64.251 63.200 -0.197 0.000 1.004 131 S HN 0.672 nan 8.310 nan 0.000 0.475 132 V N 5.021 124.763 119.914 -0.286 0.000 2.357 132 V HA 0.470 4.590 4.120 -0.000 0.000 0.284 132 V C -0.165 175.843 176.094 -0.143 0.000 1.018 132 V CA -0.685 61.508 62.300 -0.178 0.000 0.841 132 V CB 1.363 33.003 31.823 -0.304 0.000 0.991 132 V HN 0.629 nan 8.190 nan 0.000 0.437 133 V N 3.486 123.425 119.914 0.042 0.000 2.612 133 V HA 0.526 4.646 4.120 -0.000 0.000 0.301 133 V C -0.065 176.173 176.094 0.240 0.000 1.046 133 V CA -0.430 61.875 62.300 0.009 0.000 0.946 133 V CB 1.901 33.513 31.823 -0.351 0.000 1.003 133 V HN 0.977 nan 8.190 nan 0.000 0.459 134 c N 4.341 123.010 118.600 0.115 0.000 2.609 134 c HA 0.747 5.317 4.570 -0.000 0.000 0.313 134 c C -1.104 172.926 174.090 -0.100 0.000 1.175 134 c CA -0.666 55.701 56.329 0.064 0.000 1.434 134 c CB 0.702 43.177 42.510 -0.058 0.000 2.005 134 c HN 0.701 nan 8.230 nan 0.000 0.471 135 F N 5.151 125.203 119.950 0.170 0.000 2.482 135 F HA 0.705 5.232 4.527 -0.000 0.000 0.331 135 F C -0.273 175.578 175.800 0.085 0.000 1.115 135 F CA -0.796 57.274 58.000 0.117 0.000 0.955 135 F CB 1.469 40.563 39.000 0.157 0.000 1.136 135 F HN 0.215 nan 8.300 nan 0.000 0.452 136 L N 4.337 125.731 121.223 0.286 0.000 2.318 136 L HA 0.423 4.763 4.340 -0.000 0.000 0.277 136 L C -0.571 176.551 176.870 0.420 0.000 1.008 136 L CA -0.225 54.760 54.840 0.242 0.000 0.846 136 L CB 1.038 43.126 42.059 0.048 0.000 1.220 136 L HN 0.535 nan 8.230 nan 0.000 0.423 137 N N 2.380 121.269 118.700 0.315 0.000 2.319 137 N HA 0.405 5.145 4.740 -0.000 0.000 0.305 137 N C -0.814 174.811 175.510 0.192 0.000 1.103 137 N CA -1.069 52.102 53.050 0.201 0.000 0.815 137 N CB 1.220 39.755 38.487 0.080 0.000 1.288 137 N HN 0.529 nan 8.380 nan 0.000 0.493 138 N N 0.704 119.437 118.700 0.055 0.000 2.614 138 N HA -0.216 4.524 4.740 -0.000 0.000 0.276 138 N C -1.465 174.112 175.510 0.112 0.000 1.119 138 N CA 0.718 53.773 53.050 0.009 0.000 0.742 138 N CB -1.301 37.194 38.487 0.014 0.000 0.900 138 N HN 0.389 nan 8.380 nan 0.000 0.549 139 F N -1.678 118.325 119.950 0.088 0.000 2.618 139 F HA 0.871 5.398 4.527 -0.000 0.000 0.332 139 F C -0.449 175.511 175.800 0.266 0.000 1.061 139 F CA -1.501 56.535 58.000 0.060 0.000 0.974 139 F CB 1.355 40.276 39.000 -0.131 0.000 1.310 139 F HN 0.042 nan 8.300 nan 0.000 0.491 140 Y N 1.336 121.899 120.300 0.439 0.000 2.436 140 Y HA 0.522 5.071 4.550 -0.000 0.000 0.327 140 Y C -3.058 173.177 175.900 0.559 0.000 1.138 140 Y CA -2.361 56.010 58.100 0.451 0.000 1.042 140 Y CB 2.440 41.038 38.460 0.230 0.000 1.302 140 Y HN 0.444 nan 8.280 nan 0.000 0.439 141 P HA 0.269 nan 4.420 nan 0.000 0.279 141 P C 0.168 177.482 177.300 0.024 0.000 1.276 141 P CA -0.467 62.433 63.100 -0.333 0.000 0.801 141 P CB 1.221 32.804 31.700 -0.194 0.000 1.127 142 K N -0.051 120.175 120.400 -0.289 0.000 2.113 142 K HA -0.123 4.197 4.320 -0.000 0.000 0.208 142 K C -0.166 176.488 176.600 0.089 0.000 1.047 142 K CA 1.249 57.354 56.287 -0.305 0.000 0.928 142 K CB -0.496 31.459 32.500 -0.908 0.000 0.716 142 K HN 0.460 nan 8.250 nan 0.000 0.446 143 D N 1.091 121.480 120.400 -0.019 0.000 2.531 143 D HA 0.026 4.666 4.640 -0.000 0.000 0.239 143 D C -0.036 176.298 176.300 0.056 0.000 1.144 143 D CA 0.878 54.866 54.000 -0.021 0.000 0.869 143 D CB 0.773 41.514 40.800 -0.098 0.000 1.160 143 D HN 0.273 nan 8.370 nan 0.000 0.484 144 I N 1.324 121.941 120.570 0.078 0.000 2.739 144 I HA 0.104 4.274 4.170 -0.000 0.000 0.288 144 I C -1.827 174.335 176.117 0.075 0.000 1.582 144 I CA -0.608 60.721 61.300 0.049 0.000 1.035 144 I CB 2.005 39.969 38.000 -0.061 0.000 1.432 144 I HN 0.171 nan 8.210 nan 0.000 0.444 145 N N 5.559 124.267 118.700 0.014 0.000 2.362 145 N HA 0.793 5.533 4.740 -0.000 0.000 0.298 145 N C -1.985 173.508 175.510 -0.028 0.000 1.048 145 N CA -0.337 52.724 53.050 0.019 0.000 0.858 145 N CB 2.124 40.612 38.487 0.002 0.000 1.218 145 N HN 0.339 nan 8.380 nan 0.000 0.488 146 V N 2.797 122.698 119.914 -0.022 0.000 2.623 146 V HA 0.444 4.564 4.120 -0.000 0.000 0.304 146 V C -0.939 175.094 176.094 -0.102 0.000 1.054 146 V CA -0.754 61.480 62.300 -0.110 0.000 0.882 146 V CB 1.649 33.374 31.823 -0.164 0.000 1.002 146 V HN 0.669 nan 8.190 nan 0.000 0.424 147 K N 3.743 124.037 120.400 -0.175 0.000 2.345 147 K HA 0.588 4.908 4.320 -0.000 0.000 0.255 147 K C -1.409 175.066 176.600 -0.210 0.000 0.934 147 K CA -0.290 55.938 56.287 -0.100 0.000 0.801 147 K CB 2.017 34.486 32.500 -0.050 0.000 1.137 147 K HN 0.532 nan 8.250 nan 0.000 0.424 148 W N 1.884 123.179 121.300 -0.008 0.000 2.449 148 W HA 0.447 5.107 4.660 -0.000 0.000 0.331 148 W C -0.309 176.195 176.519 -0.025 0.000 1.119 148 W CA -0.444 56.898 57.345 -0.006 0.000 1.240 148 W CB 1.381 30.847 29.460 0.009 0.000 1.251 148 W HN 0.250 nan 8.180 nan 0.000 0.576 149 K N 3.382 123.924 120.400 0.238 0.000 2.695 149 K HA 0.348 4.668 4.320 -0.000 0.000 0.255 149 K C -1.110 175.485 176.600 -0.010 0.000 1.016 149 K CA -0.479 55.848 56.287 0.068 0.000 0.928 149 K CB 1.461 33.962 32.500 0.002 0.000 1.235 149 K HN 0.331 nan 8.250 nan 0.000 0.467 150 I N 2.972 123.475 120.570 -0.111 0.000 2.428 150 I HA 0.033 4.203 4.170 -0.000 0.000 0.289 150 I C 0.090 176.008 176.117 -0.332 0.000 1.019 150 I CA -0.309 60.768 61.300 -0.372 0.000 1.351 150 I CB 0.873 38.530 38.000 -0.571 0.000 1.412 150 I HN 0.679 nan 8.210 nan 0.000 0.513 151 D N 6.520 126.702 120.400 -0.363 0.000 2.963 151 D HA -0.250 4.390 4.640 -0.000 0.000 0.205 151 D C 1.193 177.404 176.300 -0.147 0.000 1.267 151 D CA 1.123 54.993 54.000 -0.216 0.000 0.649 151 D CB -0.807 39.894 40.800 -0.166 0.000 0.934 151 D HN 1.110 nan 8.370 nan 0.000 0.390 152 G N -0.160 108.565 108.800 -0.126 0.000 2.396 152 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.242 152 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.242 152 G C 0.559 175.418 174.900 -0.070 0.000 1.069 152 G CA 0.547 45.597 45.100 -0.082 0.000 0.633 152 G HN 0.699 nan 8.290 nan 0.000 0.517 153 S N 1.044 116.692 115.700 -0.086 0.000 2.564 153 S HA 0.452 4.922 4.470 -0.000 0.000 0.278 153 S C 0.514 175.090 174.600 -0.041 0.000 1.333 153 S CA 0.464 58.626 58.200 -0.063 0.000 1.048 153 S CB 1.054 64.208 63.200 -0.077 0.000 0.900 153 S HN 0.613 nan 8.310 nan 0.000 0.505 154 E N 2.619 122.810 120.200 -0.014 0.000 2.376 154 E HA 0.427 4.777 4.350 -0.000 0.000 0.254 154 E C 0.039 176.656 176.600 0.028 0.000 1.213 154 E CA -0.469 55.942 56.400 0.017 0.000 0.945 154 E CB 0.610 30.321 29.700 0.018 0.000 1.057 154 E HN 0.596 nan 8.360 nan 0.000 0.479 155 R N 0.287 120.827 120.500 0.066 0.000 2.728 155 R HA 0.066 4.406 4.340 -0.000 0.000 0.274 155 R C -0.575 175.781 176.300 0.094 0.000 1.030 155 R CA -0.266 55.873 56.100 0.066 0.000 0.876 155 R CB 1.151 31.483 30.300 0.052 0.000 1.259 155 R HN 0.766 nan 8.270 nan 0.000 0.468 156 Q N 0.334 120.175 119.800 0.068 0.000 2.521 156 Q HA 0.169 4.509 4.340 -0.000 0.000 0.215 156 Q C -0.538 175.491 176.000 0.050 0.000 0.750 156 Q CA -0.168 55.679 55.803 0.073 0.000 0.945 156 Q CB 0.707 29.479 28.738 0.058 0.000 1.320 156 Q HN 0.619 nan 8.270 nan 0.000 0.501 157 N N 0.008 118.725 118.700 0.029 0.000 2.454 157 N HA 0.088 4.828 4.740 -0.000 0.000 0.260 157 N C 0.492 175.995 175.510 -0.012 0.000 1.218 157 N CA 1.442 54.500 53.050 0.013 0.000 0.904 157 N CB 0.529 39.024 38.487 0.013 0.000 1.065 157 N HN 0.591 nan 8.380 nan 0.000 0.462 158 G N 1.542 110.332 108.800 -0.017 0.000 2.299 158 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.237 158 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.237 158 G C 0.140 174.997 174.900 -0.072 0.000 1.027 158 G CA -0.005 45.065 45.100 -0.050 0.000 0.619 158 G HN 0.546 nan 8.290 nan 0.000 0.513 159 V N 2.729 122.608 119.914 -0.057 0.000 2.434 159 V HA 0.398 4.518 4.120 -0.000 0.000 0.281 159 V C 0.821 176.937 176.094 0.036 0.000 1.005 159 V CA 0.705 62.994 62.300 -0.017 0.000 1.089 159 V CB 0.498 32.385 31.823 0.106 0.000 0.978 159 V HN 0.412 nan 8.190 nan 0.000 0.474 160 L N 5.653 126.887 121.223 0.019 0.000 2.334 160 L HA 0.588 4.928 4.340 -0.000 0.000 0.273 160 L C 0.143 177.034 176.870 0.034 0.000 1.013 160 L CA -0.287 54.576 54.840 0.038 0.000 0.816 160 L CB 1.533 43.600 42.059 0.013 0.000 1.278 160 L HN 0.570 nan 8.230 nan 0.000 0.431 161 N N -0.152 118.575 118.700 0.046 0.000 2.453 161 N HA 0.743 5.483 4.740 -0.000 0.000 0.290 161 N C -1.419 174.048 175.510 -0.073 0.000 1.250 161 N CA -0.790 52.206 53.050 -0.089 0.000 0.815 161 N CB 2.126 40.515 38.487 -0.163 0.000 1.381 161 N HN 0.482 nan 8.380 nan 0.000 0.510 162 S N -0.091 115.436 115.700 -0.289 0.000 2.535 162 S HA 0.371 4.841 4.470 -0.000 0.000 0.272 162 S C -1.834 172.634 174.600 -0.220 0.000 1.149 162 S CA -0.720 57.451 58.200 -0.048 0.000 0.888 162 S CB 1.303 64.522 63.200 0.032 0.000 1.110 162 S HN 0.394 nan 8.310 nan 0.000 0.463 163 W N 2.474 123.827 121.300 0.088 0.000 2.666 163 W HA 0.416 5.076 4.660 -0.000 0.000 0.334 163 W C 0.394 176.953 176.519 0.067 0.000 1.051 163 W CA -0.770 56.626 57.345 0.086 0.000 1.224 163 W CB 1.952 31.443 29.460 0.052 0.000 1.405 163 W HN 0.714 nan 8.180 nan 0.000 0.513 164 T N -1.217 113.483 114.554 0.243 0.000 2.847 164 T HA 0.142 4.492 4.350 -0.000 0.000 0.279 164 T C 0.221 175.029 174.700 0.180 0.000 0.984 164 T CA -0.646 61.535 62.100 0.136 0.000 0.988 164 T CB 1.716 70.612 68.868 0.045 0.000 1.040 164 T HN 0.214 nan 8.240 nan 0.000 0.528 165 D N 0.213 120.659 120.400 0.077 0.000 2.372 165 D HA 0.016 4.656 4.640 -0.000 0.000 0.243 165 D C 0.374 176.682 176.300 0.013 0.000 1.297 165 D CA -0.079 53.959 54.000 0.064 0.000 0.958 165 D CB 0.529 41.295 40.800 -0.057 0.000 1.114 165 D HN 0.709 nan 8.370 nan 0.000 0.496 166 Q N 1.238 120.982 119.800 -0.093 0.000 2.304 166 Q HA 0.003 4.343 4.340 -0.000 0.000 0.260 166 Q C -0.429 175.338 176.000 -0.388 0.000 0.965 166 Q CA -0.595 54.897 55.803 -0.519 0.000 0.898 166 Q CB 0.885 29.184 28.738 -0.732 0.000 1.196 166 Q HN 0.244 nan 8.270 nan 0.000 0.402 167 D N 2.407 122.600 120.400 -0.345 0.000 2.533 167 D HA -0.104 4.536 4.640 -0.000 0.000 0.236 167 D C 0.621 176.778 176.300 -0.238 0.000 1.137 167 D CA 0.573 54.429 54.000 -0.240 0.000 0.867 167 D CB 0.945 41.638 40.800 -0.179 0.000 1.170 167 D HN 0.701 nan 8.370 nan 0.000 0.474 168 S N 3.194 118.764 115.700 -0.216 0.000 2.603 168 S HA 0.020 4.490 4.470 -0.000 0.000 0.220 168 S C 1.000 175.597 174.600 -0.005 0.000 0.967 168 S CA 0.411 58.508 58.200 -0.172 0.000 0.920 168 S CB 0.186 63.290 63.200 -0.159 0.000 0.773 168 S HN 0.492 nan 8.310 nan 0.000 0.529 169 K N 0.407 120.783 120.400 -0.040 0.000 2.462 169 K HA 0.114 4.434 4.320 -0.000 0.000 0.201 169 K C 0.461 177.043 176.600 -0.030 0.000 1.268 169 K CA 0.877 57.157 56.287 -0.013 0.000 0.933 169 K CB 0.309 32.797 32.500 -0.018 0.000 1.162 169 K HN 0.510 nan 8.250 nan 0.000 0.527 170 D N -0.379 119.984 120.400 -0.061 0.000 2.500 170 D HA 0.073 4.713 4.640 -0.000 0.000 0.217 170 D C 0.029 176.272 176.300 -0.096 0.000 1.159 170 D CA 0.033 53.993 54.000 -0.066 0.000 0.828 170 D CB 0.543 41.308 40.800 -0.058 0.000 1.039 170 D HN -0.131 nan 8.370 nan 0.000 0.512 171 S N -0.468 115.157 115.700 -0.124 0.000 3.225 171 S HA -0.228 4.242 4.470 -0.000 0.000 0.308 171 S C 0.840 175.326 174.600 -0.191 0.000 1.270 171 S CA 1.340 59.442 58.200 -0.163 0.000 1.011 171 S CB -2.428 60.696 63.200 -0.127 0.000 1.138 171 S HN 0.846 nan 8.310 nan 0.000 0.661 172 T N -1.175 113.272 114.554 -0.179 0.000 2.729 172 T HA 0.587 4.937 4.350 -0.000 0.000 0.298 172 T C -0.092 174.315 174.700 -0.488 0.000 1.013 172 T CA -0.216 61.794 62.100 -0.150 0.000 0.957 172 T CB 0.447 69.263 68.868 -0.088 0.000 1.130 172 T HN 0.205 nan 8.240 nan 0.000 0.526 173 Y N -1.340 118.781 120.300 -0.298 0.000 2.576 173 Y HA 0.645 5.195 4.550 -0.000 0.000 0.346 173 Y C 0.217 175.645 175.900 -0.786 0.000 1.018 173 Y CA -0.927 56.881 58.100 -0.485 0.000 1.050 173 Y CB 2.749 40.875 38.460 -0.556 0.000 1.280 173 Y HN 0.799 nan 8.280 nan 0.000 0.474 174 S N 2.784 118.332 115.700 -0.252 0.000 2.564 174 S HA 0.789 5.259 4.470 -0.000 0.000 0.274 174 S C -1.383 173.241 174.600 0.039 0.000 1.124 174 S CA -0.898 57.242 58.200 -0.100 0.000 0.869 174 S CB 2.017 65.203 63.200 -0.024 0.000 1.105 174 S HN 0.653 nan 8.310 nan 0.000 0.472 175 M N 1.829 121.493 119.600 0.106 0.000 2.465 175 M HA 0.622 5.102 4.480 -0.000 0.000 0.284 175 M C -1.403 174.896 176.300 -0.002 0.000 1.212 175 M CA -0.416 54.784 55.300 -0.166 0.000 0.910 175 M CB 1.941 34.126 32.600 -0.692 0.000 1.725 175 M HN 0.721 nan 8.290 nan 0.000 0.477 176 S N 1.818 117.474 115.700 -0.073 0.000 2.704 176 S HA 0.845 5.315 4.470 -0.000 0.000 0.305 176 S C -0.721 173.801 174.600 -0.129 0.000 1.107 176 S CA -0.651 57.540 58.200 -0.015 0.000 0.993 176 S CB 2.028 65.263 63.200 0.058 0.000 1.110 176 S HN 0.761 nan 8.310 nan 0.000 0.534 177 S N 0.605 116.277 115.700 -0.047 0.000 2.680 177 S HA 0.501 4.971 4.470 -0.000 0.000 0.262 177 S C -1.061 173.651 174.600 0.185 0.000 1.138 177 S CA -0.473 57.791 58.200 0.107 0.000 1.072 177 S CB 0.986 64.313 63.200 0.212 0.000 1.097 177 S HN 0.812 nan 8.310 nan 0.000 0.468 178 T N 4.013 118.586 114.554 0.033 0.000 2.875 178 T HA 0.602 4.952 4.350 -0.000 0.000 0.284 178 T C -0.647 173.898 174.700 -0.259 0.000 0.995 178 T CA -0.308 61.732 62.100 -0.099 0.000 1.060 178 T CB 1.028 69.824 68.868 -0.120 0.000 0.967 178 T HN 0.510 nan 8.240 nan 0.000 0.476 179 L N 2.858 123.752 121.223 -0.548 0.000 2.333 179 L HA 0.627 4.966 4.340 -0.000 0.000 0.280 179 L C -0.458 176.165 176.870 -0.412 0.000 1.004 179 L CA -0.044 54.389 54.840 -0.677 0.000 0.820 179 L CB 1.896 43.144 42.059 -1.352 0.000 1.247 179 L HN 0.536 nan 8.230 nan 0.000 0.416 180 T N 6.112 120.505 114.554 -0.269 0.000 2.779 180 T HA 0.674 5.024 4.350 -0.000 0.000 0.280 180 T C -0.367 174.256 174.700 -0.127 0.000 0.987 180 T CA -0.252 61.740 62.100 -0.181 0.000 0.966 180 T CB 0.848 69.640 68.868 -0.126 0.000 0.933 180 T HN 0.461 nan 8.240 nan 0.000 0.442 181 L N 1.815 122.972 121.223 -0.109 0.000 2.230 181 L HA 0.672 5.012 4.340 -0.000 0.000 0.255 181 L C 0.353 177.212 176.870 -0.018 0.000 1.039 181 L CA -1.271 53.555 54.840 -0.023 0.000 0.846 181 L CB 2.126 44.219 42.059 0.057 0.000 1.419 181 L HN 0.561 nan 8.230 nan 0.000 0.435 182 T N -2.690 111.885 114.554 0.036 0.000 2.907 182 T HA 0.241 4.591 4.350 -0.000 0.000 0.284 182 T C 0.679 175.415 174.700 0.061 0.000 1.004 182 T CA -0.811 61.306 62.100 0.028 0.000 1.063 182 T CB 2.179 71.065 68.868 0.029 0.000 0.992 182 T HN 0.545 nan 8.240 nan 0.000 0.483 183 K N 1.248 121.668 120.400 0.033 0.000 2.032 183 K HA -0.310 4.010 4.320 -0.000 0.000 0.218 183 K C 1.782 178.465 176.600 0.138 0.000 1.054 183 K CA 2.675 59.002 56.287 0.068 0.000 0.941 183 K CB -0.436 32.088 32.500 0.040 0.000 0.720 183 K HN 0.892 nan 8.250 nan 0.000 0.449 184 D N 0.131 120.578 120.400 0.080 0.000 2.108 184 D HA -0.247 4.393 4.640 -0.000 0.000 0.190 184 D C 1.805 178.142 176.300 0.061 0.000 0.995 184 D CA 1.285 55.319 54.000 0.056 0.000 0.834 184 D CB -0.743 40.072 40.800 0.025 0.000 0.967 184 D HN 0.142 nan 8.370 nan 0.000 0.446 185 E N -0.441 119.807 120.200 0.081 0.000 2.136 185 E HA -0.286 4.064 4.350 -0.000 0.000 0.208 185 E C 1.957 178.667 176.600 0.183 0.000 1.035 185 E CA 1.163 57.631 56.400 0.113 0.000 0.838 185 E CB -0.798 28.990 29.700 0.148 0.000 0.748 185 E HN 0.575 nan 8.360 nan 0.000 0.459 186 Y N 1.444 121.816 120.300 0.120 0.000 2.036 186 Y HA -0.230 4.320 4.550 0.000 0.000 0.273 186 Y C 2.248 178.283 175.900 0.226 0.000 1.135 186 Y CA 2.527 60.763 58.100 0.227 0.000 1.106 186 Y CB -0.637 37.866 38.460 0.071 0.000 0.976 186 Y HN 0.078 nan 8.280 nan 0.000 0.483 187 E N -0.032 120.195 120.200 0.046 0.000 2.284 187 E HA -0.254 4.096 4.350 -0.000 0.000 0.200 187 E C 1.646 178.124 176.600 -0.203 0.000 1.008 187 E CA 1.208 57.560 56.400 -0.080 0.000 0.829 187 E CB -0.282 29.443 29.700 0.042 0.000 0.744 187 E HN 0.507 nan 8.360 nan 0.000 0.491 188 R N 0.682 120.953 120.500 -0.383 0.000 2.541 188 R HA 0.010 4.350 4.340 -0.000 0.000 0.245 188 R C -0.469 175.383 176.300 -0.747 0.000 1.154 188 R CA 0.257 56.026 56.100 -0.552 0.000 1.179 188 R CB -0.082 29.888 30.300 -0.549 0.000 1.189 188 R HN 0.097 nan 8.270 nan 0.000 0.526 189 H N -1.041 117.933 119.070 -0.159 0.000 3.017 189 H HA 0.248 4.804 4.556 -0.000 0.000 0.346 189 H C -0.608 174.502 175.328 -0.362 0.000 1.286 189 H CA -1.016 54.844 56.048 -0.313 0.000 1.120 189 H CB 1.664 31.142 29.762 -0.473 0.000 1.860 189 H HN 0.040 nan 8.280 nan 0.000 0.542 190 N N -0.368 118.148 118.700 -0.307 0.000 2.663 190 N HA -0.006 4.734 4.740 -0.000 0.000 0.250 190 N C -0.341 174.999 175.510 -0.283 0.000 1.043 190 N CA 0.082 53.008 53.050 -0.205 0.000 0.929 190 N CB 0.605 39.021 38.487 -0.117 0.000 1.665 190 N HN 0.408 nan 8.380 nan 0.000 0.484 191 S N 0.164 115.612 115.700 -0.420 0.000 2.438 191 S HA 0.315 4.785 4.470 -0.000 0.000 0.293 191 S C -0.877 173.346 174.600 -0.630 0.000 1.141 191 S CA -0.521 57.447 58.200 -0.387 0.000 1.080 191 S CB 0.470 63.531 63.200 -0.231 0.000 0.978 191 S HN 0.212 nan 8.310 nan 0.000 0.479 192 Y N 1.164 121.259 120.300 -0.342 0.000 2.660 192 Y HA 0.276 4.826 4.550 0.000 0.000 0.254 192 Y C 1.002 176.825 175.900 -0.128 0.000 1.176 192 Y CA -1.068 56.832 58.100 -0.334 0.000 1.195 192 Y CB -0.369 37.641 38.460 -0.750 0.000 1.190 192 Y HN 0.623 nan 8.280 nan 0.000 0.535 193 T N 1.091 115.644 114.554 -0.001 0.000 2.657 193 T HA -0.202 4.148 4.350 -0.000 0.000 0.245 193 T C 0.021 174.722 174.700 0.002 0.000 1.021 193 T CA 0.790 62.887 62.100 -0.004 0.000 1.155 193 T CB -0.171 68.667 68.868 -0.049 0.000 1.022 193 T HN 0.496 nan 8.240 nan 0.000 0.477 194 c N 6.261 124.723 118.600 -0.231 0.000 2.291 194 c HA 0.617 5.187 4.570 -0.000 0.000 0.322 194 c C -0.049 173.797 174.090 -0.407 0.000 1.205 194 c CA -0.748 55.170 56.329 -0.685 0.000 1.495 194 c CB -0.450 41.483 42.510 -0.961 0.000 2.127 194 c HN 1.001 nan 8.230 nan 0.000 0.452 195 E N 4.627 124.609 120.200 -0.363 0.000 2.199 195 E HA 0.751 5.101 4.350 -0.000 0.000 0.269 195 E C -1.053 175.412 176.600 -0.225 0.000 0.899 195 E CA -0.456 55.812 56.400 -0.220 0.000 0.772 195 E CB 1.933 31.548 29.700 -0.142 0.000 1.155 195 E HN 0.894 nan 8.360 nan 0.000 0.408 196 A N 3.089 125.806 122.820 -0.172 0.000 2.371 196 A HA 0.603 4.923 4.320 -0.000 0.000 0.311 196 A C -0.825 176.703 177.584 -0.092 0.000 1.068 196 A CA -0.686 51.262 52.037 -0.148 0.000 0.744 196 A CB 1.884 20.777 19.000 -0.177 0.000 1.239 196 A HN 0.585 nan 8.150 nan 0.000 0.435 197 T N 1.533 116.047 114.554 -0.067 0.000 2.797 197 T HA 0.654 5.004 4.350 -0.000 0.000 0.279 197 T C -0.624 174.078 174.700 0.003 0.000 0.991 197 T CA -0.114 61.968 62.100 -0.030 0.000 0.979 197 T CB 0.940 69.789 68.868 -0.033 0.000 0.943 197 T HN 0.843 nan 8.240 nan 0.000 0.444 198 H N 0.479 119.498 119.070 -0.085 0.000 3.008 198 H HA 0.414 4.970 4.556 -0.000 0.000 0.354 198 H C 0.960 176.270 175.328 -0.029 0.000 1.252 198 H CA -0.893 55.106 56.048 -0.082 0.000 1.117 198 H CB 1.692 31.374 29.762 -0.134 0.000 1.857 198 H HN 0.513 nan 8.280 nan 0.000 0.547 199 K N 0.239 120.316 120.400 -0.540 0.000 2.362 199 K HA -0.115 4.205 4.320 -0.000 0.000 0.202 199 K C 0.547 177.174 176.600 0.046 0.000 1.045 199 K CA 1.909 58.056 56.287 -0.234 0.000 0.936 199 K CB -0.169 32.144 32.500 -0.312 0.000 0.747 199 K HN 0.674 nan 8.250 nan 0.000 0.467 200 T N -1.893 112.832 114.554 0.285 0.000 3.272 200 T HA 0.200 4.550 4.350 -0.000 0.000 0.250 200 T C 0.235 175.007 174.700 0.120 0.000 1.082 200 T CA -0.594 61.640 62.100 0.224 0.000 0.968 200 T CB 0.347 69.379 68.868 0.273 0.000 1.015 200 T HN -0.065 nan 8.240 nan 0.000 0.563 201 S N 0.562 116.312 115.700 0.084 0.000 2.709 201 S HA 0.699 5.169 4.470 -0.000 0.000 0.302 201 S C 0.498 175.111 174.600 0.021 0.000 1.127 201 S CA -0.582 57.644 58.200 0.044 0.000 0.905 201 S CB 2.077 65.298 63.200 0.036 0.000 1.151 201 S HN 0.535 nan 8.310 nan 0.000 0.510 202 T N -2.105 112.456 114.554 0.012 0.000 3.515 202 T HA 0.387 4.737 4.350 -0.000 0.000 0.306 202 T C -0.495 174.204 174.700 -0.001 0.000 0.881 202 T CA -0.195 61.907 62.100 0.004 0.000 0.930 202 T CB -0.047 68.825 68.868 0.007 0.000 1.206 202 T HN 0.377 nan 8.240 nan 0.000 0.662 203 S N 1.800 117.500 115.700 -0.001 0.000 2.596 203 S HA 0.502 4.972 4.470 -0.000 0.000 0.305 203 S C -2.983 171.611 174.600 -0.010 0.000 1.086 203 S CA -0.820 57.375 58.200 -0.007 0.000 0.909 203 S CB 1.721 64.917 63.200 -0.006 0.000 1.106 203 S HN 0.021 nan 8.310 nan 0.000 0.450 204 P HA 0.388 nan 4.420 nan 0.000 0.272 204 P C -0.849 176.430 177.300 -0.035 0.000 1.240 204 P CA -0.423 62.659 63.100 -0.030 0.000 0.791 204 P CB 0.348 32.023 31.700 -0.043 0.000 0.978 205 I N 0.718 121.259 120.570 -0.047 0.000 2.297 205 I HA 0.192 4.362 4.170 -0.000 0.000 0.291 205 I C -0.468 175.607 176.117 -0.071 0.000 1.033 205 I CA -0.618 60.651 61.300 -0.052 0.000 1.253 205 I CB 0.696 38.663 38.000 -0.056 0.000 1.396 205 I HN -0.086 nan 8.210 nan 0.000 0.476 206 V N 6.095 125.974 119.914 -0.058 0.000 2.284 206 V HA 0.360 4.480 4.120 -0.000 0.000 0.274 206 V C 0.122 176.184 176.094 -0.054 0.000 1.023 206 V CA -0.858 61.401 62.300 -0.069 0.000 0.808 206 V CB 0.519 32.306 31.823 -0.059 0.000 1.035 206 V HN 0.557 nan 8.190 nan 0.000 0.445 207 K N 3.180 123.539 120.400 -0.067 0.000 2.143 207 K HA 0.830 5.150 4.320 -0.000 0.000 0.272 207 K C 0.095 176.686 176.600 -0.015 0.000 1.001 207 K CA -0.048 56.221 56.287 -0.030 0.000 0.915 207 K CB 2.089 34.573 32.500 -0.027 0.000 1.047 207 K HN 0.927 nan 8.250 nan 0.000 0.458 208 S N 0.643 116.369 115.700 0.043 0.000 2.611 208 S HA 0.704 5.174 4.470 -0.000 0.000 0.270 208 S C -1.161 173.534 174.600 0.158 0.000 1.131 208 S CA -1.160 57.065 58.200 0.043 0.000 0.826 208 S CB 0.701 63.884 63.200 -0.027 0.000 1.095 208 S HN 0.525 nan 8.310 nan 0.000 0.461 209 F N -0.786 119.233 119.950 0.114 0.000 2.631 209 F HA 0.730 5.257 4.527 -0.000 0.000 0.308 209 F C -1.030 174.851 175.800 0.136 0.000 1.097 209 F CA -0.954 57.111 58.000 0.108 0.000 0.952 209 F CB 1.099 40.170 39.000 0.119 0.000 1.307 209 F HN 0.688 nan 8.300 nan 0.000 0.450 210 N N 1.254 120.136 118.700 0.303 0.000 2.384 210 N HA 0.351 5.091 4.740 -0.000 0.000 0.301 210 N C 0.231 175.974 175.510 0.388 0.000 1.133 210 N CA -0.894 52.270 53.050 0.191 0.000 0.853 210 N CB 2.379 40.914 38.487 0.080 0.000 1.241 210 N HN 0.668 nan 8.380 nan 0.000 0.502 211 R N 0.416 121.116 120.500 0.335 0.000 2.249 211 R HA -0.103 4.237 4.340 -0.000 0.000 0.230 211 R C -0.281 176.163 176.300 0.241 0.000 1.121 211 R CA 1.226 57.557 56.100 0.384 0.000 0.997 211 R CB -0.171 30.287 30.300 0.263 0.000 0.867 211 R HN 0.517 nan 8.270 nan 0.000 0.465 212 N N 0.574 119.380 118.700 0.177 0.000 2.679 212 N HA 0.073 4.813 4.740 -0.000 0.000 0.302 212 N C -1.427 174.142 175.510 0.100 0.000 1.941 212 N CA -0.304 52.812 53.050 0.111 0.000 0.875 212 N CB 1.038 39.572 38.487 0.078 0.000 1.278 212 N HN -0.033 nan 8.380 nan 0.000 0.490 213 E N 0.606 120.880 120.200 0.123 0.000 3.448 213 E HA 0.021 4.371 4.350 -0.000 0.000 0.323 213 E C -1.766 174.926 176.600 0.153 0.000 1.133 213 E CA -0.192 56.273 56.400 0.108 0.000 0.622 213 E CB -0.786 28.969 29.700 0.092 0.000 1.163 213 E HN 0.295 nan 8.360 nan 0.000 0.510 214 C N 0.000 119.356 119.300 0.093 0.000 2.653 214 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 214 C CA 0.000 59.053 59.018 0.057 0.000 1.963 214 C CB 0.000 27.708 27.740 -0.053 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568