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 1zoe_1_A DATA FIRST_RESID 7 DATA SEQUENCE SKARVYADVN VLRPKEYWDY EALTVQWGEQ DDYEVVRKVG RGKYSEVFEG DATA SEQUENCE INVNNNEKCI IKILKPVKKK KIKREIKILQ NLCGGPNIVK LLDIVRDQHS DATA SEQUENCE KTPSLIFEYV NNTDFKVLYP TLTDYDIRYY IYELLKALDY CHSQGIMHRD DATA SEQUENCE VKPHNVMIDH ELRKLRLIDW GLAEFYHPGK EYNVRVASRY FKGPELLVDL DATA SEQUENCE QDYDYSLDMW SLGCMFAGMI FRKEPFFYGH DNHDQLVKIA KVLGTDGLNV DATA SEQUENCE YLNKYRIELD PQLEALVGRH SRKPWLKFMN ADNQHLVSPE AIDFLDKLLR DATA SEQUENCE YDHQERLTAL EAMTHPYFQQ VRAAE 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.725 174.600 0.208 0.000 1.055 7 S CA 0.000 58.350 58.200 0.250 0.000 1.107 7 S CB 0.000 63.408 63.200 0.347 0.000 0.593 8 K N 2.333 122.855 120.400 0.203 0.000 2.435 8 K HA 0.875 5.231 4.320 0.060 0.000 0.251 8 K C -0.052 176.651 176.600 0.171 0.000 0.954 8 K CA -1.028 55.394 56.287 0.226 0.000 0.820 8 K CB 1.714 34.334 32.500 0.199 0.000 1.292 8 K HN 0.715 nan 8.250 nan 0.000 0.436 9 A N 1.654 124.539 122.820 0.107 0.000 2.583 9 A HA 0.010 4.366 4.320 0.060 0.000 0.231 9 A C 0.478 178.107 177.584 0.074 0.000 1.065 9 A CA 0.083 52.108 52.037 -0.021 0.000 0.760 9 A CB -0.033 18.812 19.000 -0.259 0.000 1.001 9 A HN 0.877 nan 8.150 nan 0.000 0.509 10 R N -0.429 120.101 120.500 0.051 0.000 2.312 10 R HA 0.221 4.598 4.340 0.060 0.000 0.205 10 R C -0.087 176.202 176.300 -0.018 0.000 0.904 10 R CA 0.908 57.026 56.100 0.030 0.000 1.052 10 R CB 0.174 30.488 30.300 0.022 0.000 1.014 10 R HN 0.758 nan 8.270 nan 0.000 0.503 11 V N -4.992 114.897 119.914 -0.043 0.000 3.147 11 V HA 0.318 4.474 4.120 0.060 0.000 0.306 11 V C -0.718 175.330 176.094 -0.076 0.000 1.209 11 V CA -1.251 60.917 62.300 -0.220 0.000 1.023 11 V CB 1.453 32.960 31.823 -0.527 0.000 1.059 11 V HN 0.325 nan 8.190 nan 0.000 0.435 12 Y N -0.033 120.295 120.300 0.046 0.000 3.978 12 Y HA -0.286 4.300 4.550 0.059 0.000 0.219 12 Y C 1.690 177.757 175.900 0.277 0.000 1.153 12 Y CA 0.904 59.040 58.100 0.061 0.000 1.718 12 Y CB -2.132 36.192 38.460 -0.226 0.000 1.541 12 Y HN 1.114 nan 8.280 nan 0.000 0.640 13 A N 0.184 123.229 122.820 0.375 0.000 1.968 13 A HA -0.118 4.238 4.320 0.060 0.000 0.217 13 A C 1.838 179.630 177.584 0.347 0.000 1.169 13 A CA 1.626 53.934 52.037 0.452 0.000 0.638 13 A CB -0.251 18.942 19.000 0.321 0.000 0.812 13 A HN 0.475 nan 8.150 nan 0.000 0.446 14 D N -0.857 119.686 120.400 0.237 0.000 2.388 14 D HA 0.138 4.815 4.640 0.060 0.000 0.221 14 D C 1.135 177.518 176.300 0.139 0.000 1.133 14 D CA 0.222 54.315 54.000 0.154 0.000 0.831 14 D CB -0.512 40.356 40.800 0.112 0.000 0.962 14 D HN 0.125 nan 8.370 nan 0.000 0.502 15 V N 1.030 121.053 119.914 0.182 0.000 2.287 15 V HA -0.255 3.901 4.120 0.060 0.000 0.248 15 V C 2.010 178.165 176.094 0.102 0.000 1.053 15 V CA 1.767 64.139 62.300 0.120 0.000 1.027 15 V CB -0.510 31.391 31.823 0.130 0.000 0.646 15 V HN 0.316 nan 8.190 nan 0.000 0.447 16 N N -0.272 118.506 118.700 0.130 0.000 2.409 16 N HA -0.051 4.725 4.740 0.060 0.000 0.179 16 N C 1.670 177.226 175.510 0.076 0.000 1.032 16 N CA 0.833 53.957 53.050 0.124 0.000 0.898 16 N CB 0.021 38.466 38.487 -0.069 0.000 0.971 16 N HN 0.352 nan 8.380 nan 0.000 0.441 17 V N 1.477 121.425 119.914 0.056 0.000 2.307 17 V HA -0.115 4.042 4.120 0.060 0.000 0.245 17 V C 2.290 178.450 176.094 0.109 0.000 1.045 17 V CA 1.136 63.469 62.300 0.056 0.000 1.024 17 V CB -0.310 31.535 31.823 0.038 0.000 0.651 17 V HN 0.237 nan 8.190 nan 0.000 0.449 18 L N -0.797 120.483 121.223 0.095 0.000 2.217 18 L HA -0.002 4.375 4.340 0.060 0.000 0.211 18 L C 1.365 178.289 176.870 0.090 0.000 1.107 18 L CA 0.695 55.582 54.840 0.079 0.000 0.783 18 L CB -0.303 41.788 42.059 0.054 0.000 0.919 18 L HN 0.271 nan 8.230 nan 0.000 0.442 19 R N 0.602 121.175 120.500 0.122 0.000 2.582 19 R HA 0.256 4.632 4.340 0.060 0.000 0.271 19 R C -2.147 174.273 176.300 0.200 0.000 1.078 19 R CA -1.922 54.240 56.100 0.103 0.000 1.127 19 R CB -0.371 29.933 30.300 0.006 0.000 1.038 19 R HN -0.130 nan 8.270 nan 0.000 0.500 20 P HA -0.049 nan 4.420 nan 0.000 0.267 20 P C 0.203 177.478 177.300 -0.042 0.000 1.200 20 P CA 0.166 63.297 63.100 0.053 0.000 0.772 20 P CB 0.530 32.236 31.700 0.010 0.000 0.855 21 K N 2.857 123.136 120.400 -0.202 0.000 2.280 21 K HA -0.164 4.193 4.320 0.060 0.000 0.202 21 K C 1.424 177.451 176.600 -0.954 0.000 1.047 21 K CA 1.144 56.944 56.287 -0.813 0.000 0.942 21 K CB 0.060 32.204 32.500 -0.593 0.000 0.739 21 K HN 0.479 nan 8.250 nan 0.000 0.457 22 E N -0.443 119.493 120.200 -0.440 0.000 2.409 22 E HA -0.232 4.155 4.350 0.060 0.000 0.198 22 E C 1.531 177.992 176.600 -0.231 0.000 1.024 22 E CA 0.739 56.945 56.400 -0.322 0.000 0.861 22 E CB -0.410 29.192 29.700 -0.164 0.000 0.788 22 E HN 0.520 nan 8.360 nan 0.000 0.521 23 Y N 1.576 121.701 120.300 -0.292 0.000 2.263 23 Y HA -0.139 4.447 4.550 0.060 0.000 0.292 23 Y C 1.817 177.694 175.900 -0.038 0.000 1.130 23 Y CA 1.774 59.841 58.100 -0.055 0.000 1.179 23 Y CB -0.021 38.499 38.460 0.099 0.000 0.998 23 Y HN 0.227 nan 8.280 nan 0.000 0.532 24 W N -1.381 119.829 121.300 -0.150 0.000 2.873 24 W HA 0.255 4.951 4.660 0.060 0.000 0.282 24 W C -0.020 176.154 176.519 -0.574 0.000 1.118 24 W CA 0.239 57.133 57.345 -0.752 0.000 1.480 24 W CB -0.633 28.602 29.460 -0.376 0.000 0.954 24 W HN 0.018 nan 8.180 nan 0.000 0.591 25 D N 2.631 122.632 120.400 -0.665 0.000 2.600 25 D HA -0.053 4.623 4.640 0.060 0.000 0.226 25 D C 1.289 177.383 176.300 -0.342 0.000 1.119 25 D CA -0.324 53.369 54.000 -0.512 0.000 1.051 25 D CB -0.679 39.642 40.800 -0.797 0.000 1.106 25 D HN 0.307 nan 8.370 nan 0.000 0.491 26 Y N 0.275 120.479 120.300 -0.159 0.000 2.333 26 Y HA -0.035 4.551 4.550 0.060 0.000 0.290 26 Y C 1.676 177.549 175.900 -0.045 0.000 1.144 26 Y CA 0.744 58.805 58.100 -0.066 0.000 1.228 26 Y CB -0.536 37.969 38.460 0.076 0.000 0.985 26 Y HN 0.171 nan 8.280 nan 0.000 0.542 27 E N 0.875 120.736 120.200 -0.564 0.000 2.267 27 E HA -0.137 4.249 4.350 0.060 0.000 0.197 27 E C 2.134 178.640 176.600 -0.157 0.000 0.998 27 E CA 0.869 57.084 56.400 -0.308 0.000 0.830 27 E CB -0.185 29.287 29.700 -0.381 0.000 0.751 27 E HN 0.664 nan 8.360 nan 0.000 0.491 28 A N 0.516 123.228 122.820 -0.181 0.000 2.238 28 A HA 0.052 4.408 4.320 0.060 0.000 0.208 28 A C 0.868 178.396 177.584 -0.095 0.000 1.177 28 A CA -0.162 51.792 52.037 -0.137 0.000 0.804 28 A CB -0.128 18.765 19.000 -0.178 0.000 0.823 28 A HN 0.180 nan 8.150 nan 0.000 0.482 29 L N 1.552 122.736 121.223 -0.066 0.000 2.456 29 L HA 0.298 4.674 4.340 0.060 0.000 0.272 29 L C 0.406 177.241 176.870 -0.058 0.000 1.189 29 L CA 0.773 55.580 54.840 -0.056 0.000 0.846 29 L CB 0.819 42.861 42.059 -0.029 0.000 1.111 29 L HN 0.278 nan 8.230 nan 0.000 0.475 30 T N 2.493 117.002 114.554 -0.074 0.000 2.772 30 T HA 0.550 4.936 4.350 0.060 0.000 0.288 30 T C -0.239 174.375 174.700 -0.143 0.000 0.994 30 T CA -0.841 61.214 62.100 -0.075 0.000 0.951 30 T CB 0.883 69.723 68.868 -0.047 0.000 0.933 30 T HN 0.357 nan 8.240 nan 0.000 0.447 31 V N 4.148 123.922 119.914 -0.234 0.000 2.686 31 V HA 0.209 4.365 4.120 0.060 0.000 0.295 31 V C 0.349 176.157 176.094 -0.477 0.000 1.055 31 V CA -0.470 61.542 62.300 -0.480 0.000 1.050 31 V CB 0.843 32.118 31.823 -0.914 0.000 0.984 31 V HN 0.841 nan 8.190 nan 0.000 0.482 32 Q N 3.538 123.105 119.800 -0.387 0.000 2.563 32 Q HA 0.230 4.607 4.340 0.060 0.000 0.232 32 Q C -0.853 175.061 176.000 -0.144 0.000 1.106 32 Q CA -0.137 55.549 55.803 -0.194 0.000 0.913 32 Q CB 0.562 29.242 28.738 -0.097 0.000 1.175 32 Q HN 0.728 nan 8.270 nan 0.000 0.540 33 W N 1.354 122.659 121.300 0.009 0.000 2.223 33 W HA 0.277 4.974 4.660 0.061 0.000 0.334 33 W C 1.302 177.835 176.519 0.022 0.000 1.334 33 W CA -0.006 57.347 57.345 0.014 0.000 1.246 33 W CB 0.529 29.998 29.460 0.015 0.000 1.184 33 W HN 0.548 nan 8.180 nan 0.000 0.563 34 G N 1.285 110.250 108.800 0.275 0.000 2.574 34 G HA2 0.309 4.305 3.960 0.060 0.000 0.248 34 G HA3 0.309 4.305 3.960 0.060 0.000 0.248 34 G C -0.754 174.256 174.900 0.183 0.000 1.422 34 G CA -0.740 44.476 45.100 0.193 0.000 1.051 34 G HN 0.388 nan 8.290 nan 0.000 0.560 35 E N 0.242 120.530 120.200 0.146 0.000 2.081 35 E HA 0.113 4.499 4.350 0.060 0.000 0.276 35 E C 0.764 177.426 176.600 0.103 0.000 0.950 35 E CA -0.535 55.918 56.400 0.087 0.000 0.776 35 E CB 1.912 31.621 29.700 0.015 0.000 1.094 35 E HN 0.515 nan 8.360 nan 0.000 0.402 36 Q N 2.777 122.638 119.800 0.101 0.000 2.173 36 Q HA -0.222 4.154 4.340 0.060 0.000 0.208 36 Q C 0.687 176.730 176.000 0.072 0.000 0.989 36 Q CA 1.965 57.834 55.803 0.109 0.000 0.872 36 Q CB 0.128 28.896 28.738 0.051 0.000 0.909 36 Q HN 0.390 nan 8.270 nan 0.000 0.420 37 D N -0.088 120.313 120.400 0.003 0.000 2.348 37 D HA -0.088 4.588 4.640 0.060 0.000 0.216 37 D C 0.724 176.950 176.300 -0.123 0.000 0.970 37 D CA 0.702 54.678 54.000 -0.039 0.000 0.889 37 D CB -0.135 40.639 40.800 -0.043 0.000 0.912 37 D HN 0.370 nan 8.370 nan 0.000 0.524 38 D N -0.475 119.771 120.400 -0.256 0.000 2.310 38 D HA -0.099 4.578 4.640 0.060 0.000 0.212 38 D C -0.154 175.710 176.300 -0.727 0.000 0.965 38 D CA 0.756 54.398 54.000 -0.596 0.000 0.879 38 D CB 0.112 40.323 40.800 -0.981 0.000 0.921 38 D HN 0.316 nan 8.370 nan 0.000 0.510 39 Y N 0.343 120.649 120.300 0.010 0.000 2.326 39 Y HA 0.410 4.997 4.550 0.061 0.000 0.329 39 Y C 0.063 175.963 175.900 -0.000 0.000 0.973 39 Y CA -0.880 57.228 58.100 0.013 0.000 1.162 39 Y CB 1.382 39.857 38.460 0.025 0.000 1.147 39 Y HN -0.336 nan 8.280 nan 0.000 0.456 40 E N 2.009 122.280 120.200 0.118 0.000 2.183 40 E HA 0.498 4.885 4.350 0.060 0.000 0.271 40 E C -1.042 175.586 176.600 0.046 0.000 0.919 40 E CA -0.980 55.450 56.400 0.051 0.000 0.781 40 E CB 2.329 32.041 29.700 0.020 0.000 1.140 40 E HN 0.338 nan 8.360 nan 0.000 0.402 41 V N 4.136 124.042 119.914 -0.013 0.000 2.521 41 V HA -0.026 4.130 4.120 0.060 0.000 0.286 41 V C 0.813 176.918 176.094 0.019 0.000 1.034 41 V CA 0.331 62.606 62.300 -0.041 0.000 1.045 41 V CB 1.235 32.905 31.823 -0.254 0.000 0.974 41 V HN 0.639 nan 8.190 nan 0.000 0.480 42 V N 5.099 125.064 119.914 0.086 0.000 2.908 42 V HA 0.315 4.471 4.120 0.060 0.000 0.240 42 V C 0.730 176.902 176.094 0.130 0.000 1.117 42 V CA 0.617 62.970 62.300 0.087 0.000 1.133 42 V CB 0.158 32.026 31.823 0.075 0.000 0.857 42 V HN 0.844 nan 8.190 nan 0.000 0.478 43 R N 0.030 120.660 120.500 0.216 0.000 2.664 43 R HA 0.290 4.666 4.340 0.060 0.000 0.260 43 R C -1.051 175.447 176.300 0.330 0.000 1.062 43 R CA -0.663 55.580 56.100 0.239 0.000 0.902 43 R CB 1.636 32.024 30.300 0.148 0.000 1.258 43 R HN 0.146 nan 8.270 nan 0.000 0.465 44 K N 1.901 122.461 120.400 0.268 0.000 2.382 44 K HA 0.176 4.532 4.320 0.060 0.000 0.275 44 K C 0.453 177.012 176.600 -0.069 0.000 1.009 44 K CA 0.172 56.421 56.287 -0.064 0.000 0.970 44 K CB 0.889 33.299 32.500 -0.149 0.000 0.934 44 K HN 0.437 nan 8.250 nan 0.000 0.479 45 V N -0.188 119.637 119.914 -0.149 0.000 3.426 45 V HA 0.444 4.600 4.120 0.060 0.000 0.271 45 V C 0.437 176.475 176.094 -0.093 0.000 1.530 45 V CA 0.362 62.625 62.300 -0.062 0.000 1.021 45 V CB 0.291 32.118 31.823 0.007 0.000 0.824 45 V HN 0.805 nan 8.190 nan 0.000 0.432 46 G N 0.729 109.435 108.800 -0.157 0.000 2.619 46 G HA2 0.800 4.796 3.960 0.060 0.000 0.305 46 G HA3 0.800 4.796 3.960 0.060 0.000 0.305 46 G C -1.395 173.416 174.900 -0.148 0.000 1.330 46 G CA -0.272 44.758 45.100 -0.117 0.000 0.789 46 G HN 0.856 nan 8.290 nan 0.000 0.487 47 R N -2.226 118.221 120.500 -0.089 0.000 2.829 47 R HA 0.751 5.127 4.340 0.060 0.000 0.283 47 R C -0.347 175.925 176.300 -0.048 0.000 1.013 47 R CA -0.146 55.907 56.100 -0.078 0.000 0.848 47 R CB 0.567 30.816 30.300 -0.085 0.000 1.291 47 R HN 2.102 nan 8.270 nan 0.000 0.496 48 G N -0.031 108.741 108.800 -0.048 0.000 2.495 48 G HA2 0.275 4.271 3.960 0.060 0.000 0.294 48 G HA3 0.275 4.271 3.960 0.060 0.000 0.294 48 G C -0.707 174.112 174.900 -0.136 0.000 1.397 48 G CA -0.633 44.421 45.100 -0.077 0.000 0.790 48 G HN 0.566 nan 8.290 nan 0.000 0.486 49 K N -1.339 118.894 120.400 -0.279 0.000 2.107 49 K HA -0.173 4.183 4.320 0.060 0.000 0.211 49 K C 1.215 177.483 176.600 -0.554 0.000 1.049 49 K CA 2.218 58.185 56.287 -0.534 0.000 0.927 49 K CB -0.228 31.707 32.500 -0.942 0.000 0.714 49 K HN 0.487 nan 8.250 nan 0.000 0.452 50 Y N -1.031 119.279 120.300 0.017 0.000 2.481 50 Y HA 0.209 4.795 4.550 0.060 0.000 0.247 50 Y C 0.258 176.188 175.900 0.050 0.000 1.151 50 Y CA -0.321 57.799 58.100 0.033 0.000 1.238 50 Y CB 0.730 39.209 38.460 0.031 0.000 1.179 50 Y HN -0.017 nan 8.280 nan 0.000 0.524 51 S N -1.202 114.570 115.700 0.121 0.000 2.655 51 S HA 0.590 5.096 4.470 0.060 0.000 0.266 51 S C -1.366 173.274 174.600 0.066 0.000 1.149 51 S CA -1.153 57.120 58.200 0.121 0.000 0.818 51 S CB 2.433 65.724 63.200 0.152 0.000 1.130 51 S HN 0.090 nan 8.310 nan 0.000 0.476 52 E N 0.133 120.388 120.200 0.091 0.000 2.275 52 E HA 0.635 5.021 4.350 0.060 0.000 0.270 52 E C -1.593 174.994 176.600 -0.022 0.000 0.882 52 E CA -0.948 55.448 56.400 -0.006 0.000 0.758 52 E CB 2.392 32.129 29.700 0.063 0.000 1.195 52 E HN 0.488 nan 8.360 nan 0.000 0.419 53 V N 3.312 123.052 119.914 -0.290 0.000 2.540 53 V HA 0.550 4.706 4.120 0.060 0.000 0.302 53 V C -0.996 174.846 176.094 -0.420 0.000 1.035 53 V CA -0.738 61.474 62.300 -0.147 0.000 0.873 53 V CB 0.763 32.558 31.823 -0.047 0.000 0.992 53 V HN 0.516 nan 8.190 nan 0.000 0.428 54 F N 0.963 120.973 119.950 0.101 0.000 2.576 54 F HA 0.492 5.055 4.527 0.060 0.000 0.313 54 F C 0.248 176.131 175.800 0.139 0.000 1.078 54 F CA -0.885 57.178 58.000 0.105 0.000 0.921 54 F CB 1.622 40.678 39.000 0.093 0.000 1.232 54 F HN 0.537 nan 8.300 nan 0.000 0.459 55 E N 1.047 121.449 120.200 0.336 0.000 2.373 55 E HA 0.530 4.916 4.350 0.060 0.000 0.267 55 E C -0.313 176.436 176.600 0.248 0.000 1.032 55 E CA -0.074 56.513 56.400 0.312 0.000 0.889 55 E CB 0.945 30.821 29.700 0.294 0.000 0.984 55 E HN 0.855 nan 8.360 nan 0.000 0.425 56 G N 3.175 112.096 108.800 0.201 0.000 2.798 56 G HA2 0.572 4.568 3.960 0.060 0.000 0.286 56 G HA3 0.572 4.568 3.960 0.060 0.000 0.286 56 G C -1.487 173.481 174.900 0.113 0.000 1.389 56 G CA -0.837 44.355 45.100 0.154 0.000 0.894 56 G HN 0.622 nan 8.290 nan 0.000 0.488 57 I N 0.152 120.791 120.570 0.114 0.000 2.533 57 I HA 0.406 4.612 4.170 0.060 0.000 0.290 57 I C -0.946 175.251 176.117 0.135 0.000 1.056 57 I CA -1.043 60.312 61.300 0.091 0.000 1.057 57 I CB 2.105 40.129 38.000 0.040 0.000 1.240 57 I HN 0.386 nan 8.210 nan 0.000 0.423 58 N N 6.502 125.293 118.700 0.152 0.000 2.399 58 N HA 0.024 4.801 4.740 0.060 0.000 0.259 58 N C 1.150 176.651 175.510 -0.014 0.000 1.160 58 N CA 0.112 53.220 53.050 0.095 0.000 0.946 58 N CB 1.283 39.867 38.487 0.162 0.000 1.156 58 N HN 0.634 nan 8.380 nan 0.000 0.489 59 V N 2.030 121.897 119.914 -0.078 0.000 2.720 59 V HA -0.205 3.951 4.120 0.060 0.000 0.256 59 V C 1.378 177.437 176.094 -0.059 0.000 1.082 59 V CA 1.678 63.941 62.300 -0.063 0.000 1.101 59 V CB -0.738 31.038 31.823 -0.077 0.000 0.693 59 V HN 0.488 nan 8.190 nan 0.000 0.479 60 N N 2.669 121.321 118.700 -0.078 0.000 2.080 60 N HA -0.123 4.653 4.740 0.060 0.000 0.189 60 N C 1.447 176.944 175.510 -0.023 0.000 1.036 60 N CA 1.807 54.825 53.050 -0.053 0.000 0.846 60 N CB -0.360 38.090 38.487 -0.060 0.000 1.015 60 N HN 0.812 nan 8.380 nan 0.000 0.423 61 N N -0.577 118.119 118.700 -0.008 0.000 2.184 61 N HA 0.073 4.849 4.740 0.060 0.000 0.206 61 N C -0.698 174.818 175.510 0.009 0.000 1.151 61 N CA -0.067 52.986 53.050 0.007 0.000 0.878 61 N CB -0.272 38.228 38.487 0.021 0.000 1.014 61 N HN 0.054 nan 8.380 nan 0.000 0.512 62 N N -0.197 118.506 118.700 0.006 0.000 2.714 62 N HA -0.186 4.590 4.740 0.060 0.000 0.250 62 N C -0.993 174.523 175.510 0.010 0.000 1.117 62 N CA 0.931 53.985 53.050 0.005 0.000 0.719 62 N CB -0.799 37.687 38.487 -0.001 0.000 1.081 62 N HN 0.479 nan 8.380 nan 0.000 0.557 63 E N 1.167 121.383 120.200 0.027 0.000 2.319 63 E HA 0.324 4.710 4.350 0.060 0.000 0.268 63 E C 0.241 176.855 176.600 0.024 0.000 1.050 63 E CA -0.208 56.209 56.400 0.028 0.000 0.878 63 E CB 0.837 30.569 29.700 0.053 0.000 1.066 63 E HN 0.072 nan 8.360 nan 0.000 0.406 64 K N 0.907 121.291 120.400 -0.027 0.000 2.258 64 K HA 0.361 4.717 4.320 0.060 0.000 0.264 64 K C -0.244 176.395 176.600 0.066 0.000 1.007 64 K CA -0.337 55.902 56.287 -0.080 0.000 0.941 64 K CB 0.323 32.583 32.500 -0.400 0.000 0.966 64 K HN 0.702 nan 8.250 nan 0.000 0.480 65 C N -0.295 119.086 119.300 0.135 0.000 3.340 65 C HA 0.646 5.143 4.460 0.060 0.000 0.333 65 C C -1.149 174.017 174.990 0.294 0.000 1.464 65 C CA -1.191 57.961 59.018 0.223 0.000 1.337 65 C CB 0.578 28.412 27.740 0.157 0.000 1.740 65 C HN 0.576 nan 8.230 nan 0.000 0.450 66 I N 1.874 122.609 120.570 0.275 0.000 2.433 66 I HA 0.505 4.712 4.170 0.060 0.000 0.292 66 I C -0.457 175.811 176.117 0.251 0.000 1.001 66 I CA -0.605 60.866 61.300 0.285 0.000 1.119 66 I CB 1.580 39.739 38.000 0.264 0.000 1.289 66 I HN 0.644 nan 8.210 nan 0.000 0.438 67 I N 5.522 126.250 120.570 0.263 0.000 2.389 67 I HA 0.329 4.536 4.170 0.060 0.000 0.288 67 I C 0.022 176.329 176.117 0.317 0.000 0.999 67 I CA -0.783 60.653 61.300 0.227 0.000 1.129 67 I CB 1.869 39.981 38.000 0.187 0.000 1.288 67 I HN 0.462 nan 8.210 nan 0.000 0.444 68 K N 8.039 128.607 120.400 0.280 0.000 2.354 68 K HA 0.506 4.863 4.320 0.060 0.000 0.257 68 K C -0.813 175.931 176.600 0.240 0.000 1.062 68 K CA -0.438 56.024 56.287 0.292 0.000 0.971 68 K CB 0.615 33.347 32.500 0.386 0.000 1.305 68 K HN 0.581 nan 8.250 nan 0.000 0.449 69 I N 6.032 126.765 120.570 0.273 0.000 2.396 69 I HA 0.110 4.317 4.170 0.060 0.000 0.289 69 I C 0.093 176.323 176.117 0.190 0.000 1.056 69 I CA -0.580 60.851 61.300 0.217 0.000 1.365 69 I CB 0.664 38.810 38.000 0.244 0.000 1.407 69 I HN 0.423 nan 8.210 nan 0.000 0.509 70 L N 7.346 128.665 121.223 0.160 0.000 2.349 70 L HA 0.279 4.655 4.340 0.060 0.000 0.275 70 L C 0.520 177.472 176.870 0.136 0.000 1.115 70 L CA -0.543 54.390 54.840 0.155 0.000 0.820 70 L CB 0.399 42.546 42.059 0.148 0.000 1.135 70 L HN 0.563 nan 8.230 nan 0.000 0.445 71 K N 3.062 123.549 120.400 0.145 0.000 2.219 71 K HA 0.245 4.601 4.320 0.060 0.000 0.258 71 K C -2.236 174.434 176.600 0.117 0.000 1.008 71 K CA -1.618 54.743 56.287 0.124 0.000 0.928 71 K CB -0.075 32.501 32.500 0.128 0.000 0.983 71 K HN 0.300 nan 8.250 nan 0.000 0.484 72 P HA -0.083 nan 4.420 nan 0.000 0.260 72 P C -1.074 176.279 177.300 0.087 0.000 1.172 72 P CA 0.201 63.347 63.100 0.077 0.000 0.760 72 P CB 0.481 32.217 31.700 0.060 0.000 0.773 73 V N 3.970 123.930 119.914 0.077 0.000 2.888 73 V HA 0.363 4.519 4.120 0.060 0.000 0.309 73 V C -0.832 175.301 176.094 0.064 0.000 1.114 73 V CA -1.059 61.282 62.300 0.068 0.000 0.940 73 V CB 2.361 34.225 31.823 0.069 0.000 1.021 73 V HN 0.312 nan 8.190 nan 0.000 0.426 74 K N 3.562 123.994 120.400 0.053 0.000 2.326 74 K HA 0.288 4.645 4.320 0.060 0.000 0.275 74 K C 0.988 177.634 176.600 0.077 0.000 1.018 74 K CA 0.068 56.391 56.287 0.060 0.000 0.962 74 K CB 0.549 33.081 32.500 0.053 0.000 0.953 74 K HN 0.645 nan 8.250 nan 0.000 0.475 75 K N 2.131 122.582 120.400 0.085 0.000 2.074 75 K HA -0.264 4.093 4.320 0.060 0.000 0.209 75 K C 1.607 178.278 176.600 0.118 0.000 1.048 75 K CA 1.709 58.059 56.287 0.103 0.000 0.926 75 K CB 0.083 32.638 32.500 0.092 0.000 0.713 75 K HN 0.418 nan 8.250 nan 0.000 0.444 76 K N 0.685 121.157 120.400 0.120 0.000 2.026 76 K HA -0.177 4.179 4.320 0.060 0.000 0.208 76 K C 2.168 178.876 176.600 0.181 0.000 1.048 76 K CA 1.417 57.816 56.287 0.186 0.000 0.929 76 K CB -0.018 32.583 32.500 0.169 0.000 0.713 76 K HN 0.044 nan 8.250 nan 0.000 0.439 77 K N 1.194 121.651 120.400 0.095 0.000 2.026 77 K HA -0.136 4.220 4.320 0.060 0.000 0.208 77 K C 2.227 178.833 176.600 0.011 0.000 1.048 77 K CA 1.501 57.805 56.287 0.028 0.000 0.929 77 K CB -0.214 32.279 32.500 -0.011 0.000 0.713 77 K HN 0.288 nan 8.250 nan 0.000 0.439 78 I N -0.426 120.171 120.570 0.046 0.000 2.315 78 I HA -0.238 3.968 4.170 0.060 0.000 0.248 78 I C 1.496 177.635 176.117 0.036 0.000 1.117 78 I CA 1.600 62.929 61.300 0.050 0.000 1.404 78 I CB -0.290 37.768 38.000 0.096 0.000 1.071 78 I HN 0.115 nan 8.210 nan 0.000 0.419 79 K N 0.803 121.244 120.400 0.069 0.000 2.147 79 K HA -0.182 4.175 4.320 0.060 0.000 0.205 79 K C 2.340 178.978 176.600 0.064 0.000 1.049 79 K CA 1.234 57.574 56.287 0.087 0.000 0.936 79 K CB -0.179 32.431 32.500 0.182 0.000 0.722 79 K HN 0.408 nan 8.250 nan 0.000 0.446 80 R N 1.419 121.871 120.500 -0.079 0.000 2.066 80 R HA -0.159 4.217 4.340 0.060 0.000 0.232 80 R C 2.170 178.366 176.300 -0.174 0.000 1.131 80 R CA 1.646 57.497 56.100 -0.416 0.000 0.955 80 R CB -0.004 29.899 30.300 -0.662 0.000 0.851 80 R HN 0.202 nan 8.270 nan 0.000 0.432 81 E N 0.301 120.447 120.200 -0.090 0.000 2.047 81 E HA -0.182 4.205 4.350 0.060 0.000 0.191 81 E C 2.010 178.598 176.600 -0.019 0.000 0.987 81 E CA 1.361 57.747 56.400 -0.023 0.000 0.799 81 E CB -0.064 29.653 29.700 0.030 0.000 0.752 81 E HN 0.386 nan 8.360 nan 0.000 0.449 82 I N 0.861 121.416 120.570 -0.025 0.000 2.179 82 I HA -0.270 3.936 4.170 0.060 0.000 0.242 82 I C 2.608 178.688 176.117 -0.062 0.000 1.088 82 I CA 1.275 62.544 61.300 -0.052 0.000 1.357 82 I CB -0.248 37.698 38.000 -0.090 0.000 1.051 82 I HN 0.055 nan 8.210 nan 0.000 0.409 83 K N 1.649 122.033 120.400 -0.027 0.000 2.057 83 K HA -0.138 4.218 4.320 0.060 0.000 0.207 83 K C 1.911 178.480 176.600 -0.052 0.000 1.049 83 K CA 1.637 57.925 56.287 0.002 0.000 0.931 83 K CB -0.335 32.248 32.500 0.138 0.000 0.714 83 K HN 0.236 nan 8.250 nan 0.000 0.440 84 I N 0.391 120.897 120.570 -0.106 0.000 2.226 84 I HA -0.286 3.920 4.170 0.060 0.000 0.245 84 I C 2.108 178.043 176.117 -0.303 0.000 1.100 84 I CA 1.127 62.261 61.300 -0.277 0.000 1.374 84 I CB -0.185 37.614 38.000 -0.336 0.000 1.057 84 I HN 0.167 nan 8.210 nan 0.000 0.413 85 L N -0.044 121.031 121.223 -0.247 0.000 2.046 85 L HA -0.263 4.113 4.340 0.060 0.000 0.208 85 L C 2.625 179.391 176.870 -0.174 0.000 1.077 85 L CA 1.538 56.224 54.840 -0.257 0.000 0.747 85 L CB -0.528 41.477 42.059 -0.089 0.000 0.896 85 L HN 0.328 nan 8.230 nan 0.000 0.432 86 Q N -0.596 119.130 119.800 -0.124 0.000 2.167 86 Q HA -0.150 4.226 4.340 0.060 0.000 0.202 86 Q C 1.887 177.847 176.000 -0.068 0.000 0.970 86 Q CA 1.087 56.838 55.803 -0.085 0.000 0.855 86 Q CB -0.123 28.571 28.738 -0.074 0.000 0.911 86 Q HN 0.476 nan 8.270 nan 0.000 0.438 87 N N 0.490 119.130 118.700 -0.100 0.000 2.244 87 N HA -0.063 4.713 4.740 0.060 0.000 0.183 87 N C 1.511 177.033 175.510 0.021 0.000 1.016 87 N CA 0.962 53.985 53.050 -0.045 0.000 0.866 87 N CB 0.079 38.459 38.487 -0.178 0.000 0.980 87 N HN 0.247 nan 8.380 nan 0.000 0.430 88 L N -0.392 120.786 121.223 -0.074 0.000 2.477 88 L HA 0.172 4.548 4.340 0.060 0.000 0.220 88 L C 0.695 177.568 176.870 0.006 0.000 1.106 88 L CA -0.309 54.529 54.840 -0.003 0.000 0.851 88 L CB 0.123 42.011 42.059 -0.285 0.000 0.994 88 L HN 0.049 nan 8.230 nan 0.000 0.462 89 C N 1.719 120.991 119.300 -0.047 0.000 2.523 89 C HA 0.281 4.777 4.460 0.060 0.000 0.406 89 C C 1.775 176.745 174.990 -0.032 0.000 1.449 89 C CA 1.032 60.026 59.018 -0.040 0.000 1.588 89 C CB -1.028 26.694 27.740 -0.030 0.000 2.514 89 C HN 0.865 nan 8.230 nan 0.000 0.606 90 G N 4.256 113.018 108.800 -0.064 0.000 2.194 90 G HA2 -0.080 3.916 3.960 0.060 0.000 0.236 90 G HA3 -0.080 3.916 3.960 0.060 0.000 0.236 90 G C 0.419 175.189 174.900 -0.216 0.000 0.987 90 G CA 0.201 45.245 45.100 -0.093 0.000 0.635 90 G HN 1.376 nan 8.290 nan 0.000 0.520 91 G N 0.388 108.977 108.800 -0.352 0.000 2.572 91 G HA2 0.604 4.600 3.960 0.060 0.000 0.261 91 G HA3 0.604 4.600 3.960 0.060 0.000 0.261 91 G C -1.965 172.633 174.900 -0.503 0.000 1.197 91 G CA -0.676 43.911 45.100 -0.855 0.000 0.870 91 G HN 0.190 nan 8.290 nan 0.000 0.548 92 P HA 0.070 nan 4.420 nan 0.000 0.266 92 P C -0.153 177.056 177.300 -0.151 0.000 1.215 92 P CA -0.084 62.865 63.100 -0.251 0.000 0.763 92 P CB 0.453 32.021 31.700 -0.220 0.000 0.806 93 N N 0.641 119.284 118.700 -0.095 0.000 2.708 93 N HA -0.134 4.642 4.740 0.060 0.000 0.251 93 N C -0.224 175.295 175.510 0.014 0.000 1.123 93 N CA 0.874 53.900 53.050 -0.040 0.000 0.739 93 N CB -1.172 37.280 38.487 -0.058 0.000 1.113 93 N HN 0.406 nan 8.380 nan 0.000 0.561 94 I N 0.808 121.386 120.570 0.013 0.000 2.371 94 I HA 0.159 4.365 4.170 0.060 0.000 0.290 94 I C 1.393 177.555 176.117 0.075 0.000 1.028 94 I CA -0.746 60.607 61.300 0.088 0.000 1.345 94 I CB 0.841 38.840 38.000 -0.001 0.000 1.407 94 I HN -0.174 nan 8.210 nan 0.000 0.501 95 V N 7.944 127.943 119.914 0.141 0.000 2.720 95 V HA -0.094 4.063 4.120 0.060 0.000 0.307 95 V C 0.730 176.906 176.094 0.138 0.000 1.071 95 V CA 0.245 62.605 62.300 0.100 0.000 1.199 95 V CB 0.224 32.056 31.823 0.015 0.000 0.900 95 V HN 0.697 nan 8.190 nan 0.000 0.494 96 K N 5.590 126.089 120.400 0.165 0.000 2.262 96 K HA 0.358 4.714 4.320 0.060 0.000 0.282 96 K C -0.564 176.194 176.600 0.263 0.000 1.066 96 K CA -0.556 55.826 56.287 0.158 0.000 0.901 96 K CB 1.075 33.632 32.500 0.095 0.000 1.089 96 K HN 0.597 nan 8.250 nan 0.000 0.476 97 L N 5.624 126.951 121.223 0.173 0.000 2.385 97 L HA 0.056 4.432 4.340 0.060 0.000 0.281 97 L C 0.128 176.933 176.870 -0.108 0.000 1.106 97 L CA 0.215 55.021 54.840 -0.056 0.000 0.856 97 L CB 0.445 42.429 42.059 -0.125 0.000 1.186 97 L HN 0.658 nan 8.230 nan 0.000 0.453 98 L N 3.355 124.485 121.223 -0.155 0.000 2.202 98 L HA 0.364 4.741 4.340 0.060 0.000 0.205 98 L C 0.403 177.209 176.870 -0.107 0.000 1.083 98 L CA 0.771 55.557 54.840 -0.090 0.000 0.790 98 L CB -0.790 41.237 42.059 -0.054 0.000 0.942 98 L HN 0.688 nan 8.230 nan 0.000 0.452 99 D N -1.968 118.311 120.400 -0.202 0.000 2.648 99 D HA 0.440 5.117 4.640 0.060 0.000 0.244 99 D C -1.289 174.903 176.300 -0.180 0.000 1.244 99 D CA -0.321 53.597 54.000 -0.136 0.000 0.772 99 D CB 2.015 42.790 40.800 -0.042 0.000 1.379 99 D HN -0.177 nan 8.370 nan 0.000 0.428 100 I N 1.492 122.022 120.570 -0.067 0.000 2.466 100 I HA 0.586 4.793 4.170 0.060 0.000 0.289 100 I C -0.022 176.230 176.117 0.226 0.000 1.026 100 I CA -0.988 60.314 61.300 0.002 0.000 1.078 100 I CB 1.794 39.724 38.000 -0.117 0.000 1.249 100 I HN 0.211 nan 8.210 nan 0.000 0.429 101 V N 3.340 123.442 119.914 0.315 0.000 3.182 101 V HA 0.824 4.980 4.120 0.060 0.000 0.308 101 V C -1.137 175.097 176.094 0.232 0.000 1.240 101 V CA -0.728 61.774 62.300 0.337 0.000 1.063 101 V CB 2.394 34.357 31.823 0.233 0.000 1.076 101 V HN 0.985 nan 8.190 nan 0.000 0.446 102 R N 0.488 120.995 120.500 0.013 0.000 2.664 102 R HA 0.422 4.799 4.340 0.060 0.000 0.266 102 R C -1.756 174.457 176.300 -0.145 0.000 1.046 102 R CA -0.414 55.588 56.100 -0.163 0.000 0.885 102 R CB 1.663 31.611 30.300 -0.586 0.000 1.254 102 R HN 0.859 nan 8.270 nan 0.000 0.465 103 D N 1.473 121.809 120.400 -0.107 0.000 2.458 103 D HA -0.043 4.633 4.640 0.060 0.000 0.243 103 D C 1.020 177.265 176.300 -0.092 0.000 1.146 103 D CA 0.382 54.344 54.000 -0.064 0.000 0.877 103 D CB 1.331 42.115 40.800 -0.027 0.000 1.176 103 D HN 0.561 nan 8.370 nan 0.000 0.461 104 Q N 2.765 122.535 119.800 -0.051 0.000 2.049 104 Q HA -0.244 4.133 4.340 0.060 0.000 0.198 104 Q C 1.379 177.364 176.000 -0.026 0.000 0.971 104 Q CA 1.150 56.918 55.803 -0.058 0.000 0.833 104 Q CB -0.084 28.639 28.738 -0.025 0.000 0.896 104 Q HN 0.787 nan 8.270 nan 0.000 0.434 105 H N -0.199 118.834 119.070 -0.061 0.000 2.353 105 H HA -0.067 4.525 4.556 0.060 0.000 0.300 105 H C 1.985 177.283 175.328 -0.050 0.000 1.090 105 H CA 2.362 58.382 56.048 -0.047 0.000 1.327 105 H CB 0.009 29.751 29.762 -0.034 0.000 1.383 105 H HN 0.329 nan 8.280 nan 0.000 0.508 106 S N -1.225 114.398 115.700 -0.128 0.000 2.497 106 S HA 0.151 4.657 4.470 0.060 0.000 0.218 106 S C 0.752 175.265 174.600 -0.145 0.000 1.023 106 S CA 0.062 58.157 58.200 -0.176 0.000 0.913 106 S CB 0.356 63.526 63.200 -0.049 0.000 0.800 106 S HN 0.435 nan 8.310 nan 0.000 0.505 107 K N 2.117 122.428 120.400 -0.148 0.000 3.167 107 K HA -0.114 4.242 4.320 0.060 0.000 0.272 107 K C -0.457 176.047 176.600 -0.160 0.000 1.137 107 K CA 0.912 57.075 56.287 -0.207 0.000 0.800 107 K CB -2.603 29.770 32.500 -0.212 0.000 1.253 107 K HN 0.819 nan 8.250 nan 0.000 0.497 108 T N 0.011 114.508 114.554 -0.096 0.000 2.779 108 T HA 0.399 4.785 4.350 0.060 0.000 0.296 108 T C -2.086 172.597 174.700 -0.029 0.000 0.938 108 T CA -1.555 60.524 62.100 -0.035 0.000 1.119 108 T CB 1.177 70.048 68.868 0.006 0.000 0.891 108 T HN -0.103 nan 8.240 nan 0.000 0.526 109 P HA 0.431 nan 4.420 nan 0.000 0.278 109 P C -0.781 176.600 177.300 0.136 0.000 1.238 109 P CA -0.572 62.600 63.100 0.120 0.000 0.794 109 P CB 0.937 32.787 31.700 0.251 0.000 0.955 110 S N 1.567 117.358 115.700 0.151 0.000 2.538 110 S HA 0.525 5.032 4.470 0.060 0.000 0.288 110 S C -0.438 174.196 174.600 0.056 0.000 1.108 110 S CA -0.651 57.614 58.200 0.108 0.000 0.971 110 S CB 0.662 63.911 63.200 0.082 0.000 1.041 110 S HN 0.237 nan 8.310 nan 0.000 0.483 111 L N 3.615 124.838 121.223 0.000 0.000 2.295 111 L HA 0.576 4.953 4.340 0.060 0.000 0.285 111 L C -0.684 175.962 176.870 -0.373 0.000 1.035 111 L CA -0.805 53.898 54.840 -0.227 0.000 0.806 111 L CB 0.747 42.654 42.059 -0.253 0.000 1.214 111 L HN 0.416 nan 8.230 nan 0.000 0.426 112 I N 2.982 123.228 120.570 -0.540 0.000 2.354 112 I HA 0.436 4.642 4.170 0.060 0.000 0.292 112 I C -0.380 175.432 176.117 -0.508 0.000 0.989 112 I CA -0.167 60.846 61.300 -0.479 0.000 1.188 112 I CB 1.124 38.716 38.000 -0.680 0.000 1.342 112 I HN 0.356 nan 8.210 nan 0.000 0.457 113 F N 3.019 122.947 119.950 -0.038 0.000 2.598 113 F HA 0.375 4.938 4.527 0.061 0.000 0.327 113 F C 0.764 176.590 175.800 0.043 0.000 1.057 113 F CA -0.993 57.014 58.000 0.010 0.000 0.957 113 F CB 1.041 40.065 39.000 0.039 0.000 1.278 113 F HN 0.495 nan 8.300 nan 0.000 0.484 114 E N 0.252 120.615 120.200 0.272 0.000 2.442 114 E HA -0.015 4.371 4.350 0.060 0.000 0.260 114 E C -1.473 175.265 176.600 0.230 0.000 1.148 114 E CA -0.292 56.233 56.400 0.208 0.000 0.976 114 E CB 0.616 30.411 29.700 0.158 0.000 0.967 114 E HN 0.606 nan 8.360 nan 0.000 0.454 115 Y N 1.228 121.589 120.300 0.102 0.000 2.334 115 Y HA 0.438 5.025 4.550 0.061 0.000 0.328 115 Y C -1.073 174.870 175.900 0.071 0.000 1.130 115 Y CA -0.734 57.419 58.100 0.088 0.000 1.163 115 Y CB 1.315 39.825 38.460 0.083 0.000 1.207 115 Y HN 0.320 nan 8.280 nan 0.000 0.471 116 V N 5.316 124.891 119.914 -0.566 0.000 2.569 116 V HA 0.151 4.307 4.120 0.060 0.000 0.301 116 V C -0.758 174.948 176.094 -0.646 0.000 1.044 116 V CA -1.205 60.858 62.300 -0.395 0.000 0.874 116 V CB 1.644 33.344 31.823 -0.206 0.000 1.002 116 V HN 0.771 nan 8.190 nan 0.000 0.424 117 N N 3.809 122.352 118.700 -0.262 0.000 3.050 117 N HA 0.060 4.837 4.740 0.060 0.000 0.289 117 N C 0.062 175.531 175.510 -0.068 0.000 1.209 117 N CA 0.060 53.047 53.050 -0.105 0.000 1.154 117 N CB -0.200 38.369 38.487 0.137 0.000 1.444 117 N HN 0.792 nan 8.380 nan 0.000 0.529 118 N N 0.345 118.967 118.700 -0.130 0.000 2.482 118 N HA 0.137 4.913 4.740 0.060 0.000 0.260 118 N C -1.050 174.431 175.510 -0.048 0.000 1.236 118 N CA 0.233 53.234 53.050 -0.083 0.000 0.938 118 N CB 0.638 39.059 38.487 -0.110 0.000 1.128 118 N HN 0.118 nan 8.380 nan 0.000 0.448 119 T N 1.969 116.498 114.554 -0.042 0.000 2.815 119 T HA 0.134 4.520 4.350 0.060 0.000 0.289 119 T C -0.929 173.721 174.700 -0.084 0.000 1.000 119 T CA -0.473 61.601 62.100 -0.042 0.000 0.958 119 T CB 0.553 69.415 68.868 -0.011 0.000 0.944 119 T HN 0.577 nan 8.240 nan 0.000 0.442 120 D N 1.748 122.085 120.400 -0.105 0.000 2.583 120 D HA -0.054 4.622 4.640 0.060 0.000 0.232 120 D C 1.270 177.407 176.300 -0.271 0.000 1.128 120 D CA 0.001 53.908 54.000 -0.155 0.000 0.859 120 D CB 0.340 41.030 40.800 -0.183 0.000 1.169 120 D HN 0.534 nan 8.370 nan 0.000 0.481 121 F N 3.151 122.803 119.950 -0.496 0.000 2.307 121 F HA -0.069 4.496 4.527 0.062 0.000 0.301 121 F C 1.608 177.002 175.800 -0.677 0.000 1.076 121 F CA 0.712 58.148 58.000 -0.940 0.000 1.383 121 F CB -0.301 37.830 39.000 -1.448 0.000 1.055 121 F HN 0.183 nan 8.300 nan 0.000 0.526 122 K N 1.007 120.708 120.400 -1.165 0.000 2.217 122 K HA 0.041 4.397 4.320 0.060 0.000 0.202 122 K C 2.145 178.518 176.600 -0.379 0.000 1.051 122 K CA 1.155 56.961 56.287 -0.802 0.000 0.952 122 K CB -0.402 31.666 32.500 -0.721 0.000 0.736 122 K HN 0.405 nan 8.250 nan 0.000 0.453 123 V N 0.710 120.447 119.914 -0.295 0.000 2.685 123 V HA -0.091 4.065 4.120 0.060 0.000 0.244 123 V C 2.121 178.166 176.094 -0.082 0.000 1.054 123 V CA 0.633 62.844 62.300 -0.149 0.000 1.076 123 V CB -0.228 31.527 31.823 -0.114 0.000 0.725 123 V HN 0.103 nan 8.190 nan 0.000 0.467 124 L N -0.916 120.253 121.223 -0.091 0.000 2.095 124 L HA -0.005 4.371 4.340 0.060 0.000 0.204 124 L C 2.446 179.378 176.870 0.103 0.000 1.080 124 L CA 1.947 56.780 54.840 -0.012 0.000 0.759 124 L CB -0.654 41.379 42.059 -0.042 0.000 0.914 124 L HN 0.236 nan 8.230 nan 0.000 0.439 125 Y N 0.571 120.828 120.300 -0.072 0.000 2.165 125 Y HA -0.075 4.512 4.550 0.063 0.000 0.286 125 Y C -0.170 175.717 175.900 -0.022 0.000 1.155 125 Y CA 0.564 58.640 58.100 -0.040 0.000 1.164 125 Y CB -2.580 35.896 38.460 0.027 0.000 0.978 125 Y HN 0.293 nan 8.280 nan 0.000 0.513 126 P HA -0.137 nan 4.420 nan 0.000 0.220 126 P C 1.500 178.857 177.300 0.096 0.000 1.144 126 P CA 2.413 65.570 63.100 0.095 0.000 0.800 126 P CB -0.254 31.476 31.700 0.051 0.000 0.772 127 T N -4.787 109.821 114.554 0.090 0.000 3.081 127 T HA 0.131 4.517 4.350 0.060 0.000 0.250 127 T C 0.631 175.404 174.700 0.123 0.000 1.100 127 T CA -0.061 62.103 62.100 0.107 0.000 1.038 127 T CB -0.678 68.263 68.868 0.122 0.000 0.962 127 T HN -0.072 nan 8.240 nan 0.000 0.516 128 L N 3.712 124.985 121.223 0.082 0.000 2.410 128 L HA 0.329 4.705 4.340 0.060 0.000 0.273 128 L C 1.166 178.094 176.870 0.097 0.000 1.152 128 L CA -0.740 54.149 54.840 0.082 0.000 0.855 128 L CB 0.587 42.653 42.059 0.012 0.000 1.129 128 L HN 0.321 nan 8.230 nan 0.000 0.463 129 T N -2.488 112.143 114.554 0.129 0.000 2.828 129 T HA -0.021 4.365 4.350 0.060 0.000 0.290 129 T C 0.993 175.731 174.700 0.064 0.000 1.019 129 T CA -0.632 61.537 62.100 0.115 0.000 1.031 129 T CB 1.271 70.221 68.868 0.136 0.000 1.001 129 T HN 0.699 nan 8.240 nan 0.000 0.531 130 D N -0.087 120.338 120.400 0.041 0.000 2.126 130 D HA -0.265 4.411 4.640 0.060 0.000 0.190 130 D C 1.526 177.846 176.300 0.033 0.000 1.001 130 D CA 1.844 55.848 54.000 0.007 0.000 0.841 130 D CB -0.376 40.434 40.800 0.017 0.000 0.949 130 D HN 0.733 nan 8.370 nan 0.000 0.446 131 Y N 1.535 121.812 120.300 -0.040 0.000 2.224 131 Y HA -0.152 4.434 4.550 0.061 0.000 0.289 131 Y C 2.027 177.918 175.900 -0.016 0.000 1.146 131 Y CA 1.948 60.010 58.100 -0.062 0.000 1.182 131 Y CB -0.322 38.096 38.460 -0.070 0.000 0.983 131 Y HN -0.053 nan 8.280 nan 0.000 0.524 132 D N 0.314 120.745 120.400 0.052 0.000 2.158 132 D HA -0.230 4.446 4.640 0.060 0.000 0.197 132 D C 2.269 178.608 176.300 0.065 0.000 0.995 132 D CA 1.930 55.963 54.000 0.056 0.000 0.846 132 D CB -0.245 40.681 40.800 0.210 0.000 0.941 132 D HN 0.460 nan 8.370 nan 0.000 0.456 133 I N 0.809 121.397 120.570 0.031 0.000 2.202 133 I HA -0.218 3.988 4.170 0.060 0.000 0.242 133 I C 2.543 178.715 176.117 0.092 0.000 1.091 133 I CA 0.840 62.181 61.300 0.068 0.000 1.368 133 I CB -0.137 37.875 38.000 0.019 0.000 1.058 133 I HN -0.083 nan 8.210 nan 0.000 0.410 134 R N 0.020 120.462 120.500 -0.096 0.000 2.096 134 R HA -0.256 4.120 4.340 0.060 0.000 0.240 134 R C 2.410 178.664 176.300 -0.076 0.000 1.139 134 R CA 2.094 58.050 56.100 -0.240 0.000 0.952 134 R CB -0.915 28.952 30.300 -0.722 0.000 0.854 134 R HN 0.349 nan 8.270 nan 0.000 0.436 135 Y N 0.690 120.718 120.300 -0.453 0.000 2.097 135 Y HA -0.309 4.279 4.550 0.064 0.000 0.282 135 Y C 1.973 177.744 175.900 -0.216 0.000 1.152 135 Y CA 1.566 59.402 58.100 -0.440 0.000 1.136 135 Y CB -0.474 37.586 38.460 -0.668 0.000 0.975 135 Y HN -0.024 nan 8.280 nan 0.000 0.498 136 Y N -0.286 119.980 120.300 -0.057 0.000 2.293 136 Y HA -0.202 4.384 4.550 0.060 0.000 0.291 136 Y C 2.459 178.278 175.900 -0.135 0.000 1.137 136 Y CA 1.025 59.044 58.100 -0.136 0.000 1.202 136 Y CB -0.397 38.060 38.460 -0.005 0.000 0.990 136 Y HN 0.178 nan 8.280 nan 0.000 0.537 137 I N -1.459 119.186 120.570 0.124 0.000 2.439 137 I HA -0.311 3.895 4.170 0.060 0.000 0.251 137 I C 2.083 178.149 176.117 -0.085 0.000 1.139 137 I CA 1.366 62.729 61.300 0.106 0.000 1.438 137 I CB -1.137 37.039 38.000 0.293 0.000 1.085 137 I HN 0.235 nan 8.210 nan 0.000 0.427 138 Y N 2.487 122.587 120.300 -0.334 0.000 2.181 138 Y HA -0.236 4.334 4.550 0.033 0.000 0.288 138 Y C 2.573 178.202 175.900 -0.451 0.000 1.146 138 Y CA 1.687 59.390 58.100 -0.661 0.000 1.164 138 Y CB -0.022 38.052 38.460 -0.643 0.000 0.982 138 Y HN 0.145 nan 8.280 nan 0.000 0.515 139 E N -0.220 119.777 120.200 -0.337 0.000 2.110 139 E HA -0.206 4.180 4.350 0.060 0.000 0.193 139 E C 2.193 178.642 176.600 -0.253 0.000 0.988 139 E CA 1.131 57.340 56.400 -0.319 0.000 0.804 139 E CB -0.687 28.839 29.700 -0.290 0.000 0.745 139 E HN 0.435 nan 8.360 nan 0.000 0.458 140 L N 0.875 121.981 121.223 -0.195 0.000 2.083 140 L HA -0.107 4.269 4.340 0.060 0.000 0.209 140 L C 2.220 178.960 176.870 -0.217 0.000 1.083 140 L CA 1.304 56.043 54.840 -0.168 0.000 0.752 140 L CB -0.639 41.347 42.059 -0.121 0.000 0.899 140 L HN 0.061 nan 8.230 nan 0.000 0.433 141 L N -0.760 120.284 121.223 -0.298 0.000 2.131 141 L HA -0.246 4.130 4.340 0.060 0.000 0.210 141 L C 2.541 179.219 176.870 -0.320 0.000 1.092 141 L CA 1.322 55.972 54.840 -0.317 0.000 0.759 141 L CB -0.501 41.296 42.059 -0.438 0.000 0.903 141 L HN 0.257 nan 8.230 nan 0.000 0.435 142 K N -0.129 120.042 120.400 -0.382 0.000 2.103 142 K HA -0.174 4.182 4.320 0.060 0.000 0.207 142 K C 2.234 178.744 176.600 -0.150 0.000 1.048 142 K CA 1.383 57.494 56.287 -0.293 0.000 0.930 142 K CB -0.272 32.045 32.500 -0.305 0.000 0.716 142 K HN 0.311 nan 8.250 nan 0.000 0.444 143 A N 1.231 123.972 122.820 -0.132 0.000 1.902 143 A HA -0.129 4.228 4.320 0.060 0.000 0.217 143 A C 2.089 179.656 177.584 -0.029 0.000 1.181 143 A CA 1.269 53.288 52.037 -0.030 0.000 0.623 143 A CB -0.523 18.465 19.000 -0.019 0.000 0.818 143 A HN 0.153 nan 8.150 nan 0.000 0.443 144 L N -0.993 120.135 121.223 -0.158 0.000 2.095 144 L HA -0.121 4.256 4.340 0.060 0.000 0.204 144 L C 2.384 178.979 176.870 -0.458 0.000 1.080 144 L CA 1.560 56.197 54.840 -0.338 0.000 0.759 144 L CB -0.542 41.331 42.059 -0.311 0.000 0.914 144 L HN 0.428 nan 8.230 nan 0.000 0.439 145 D N -0.550 119.721 120.400 -0.217 0.000 2.144 145 D HA -0.281 4.395 4.640 0.060 0.000 0.199 145 D C 2.064 178.298 176.300 -0.109 0.000 0.984 145 D CA 1.234 55.176 54.000 -0.097 0.000 0.834 145 D CB -0.038 40.742 40.800 -0.033 0.000 0.955 145 D HN 0.256 nan 8.370 nan 0.000 0.465 146 Y N 0.842 121.032 120.300 -0.183 0.000 2.114 146 Y HA -0.253 4.329 4.550 0.054 0.000 0.284 146 Y C 2.628 178.426 175.900 -0.171 0.000 1.143 146 Y CA 2.040 60.041 58.100 -0.164 0.000 1.135 146 Y CB -0.786 37.601 38.460 -0.123 0.000 0.980 146 Y HN 0.371 nan 8.280 nan 0.000 0.499 147 C N -0.811 118.392 119.300 -0.161 0.000 2.457 147 C HA -0.088 4.409 4.460 0.060 0.000 0.278 147 C C 2.427 177.326 174.990 -0.152 0.000 1.309 147 C CA 1.138 60.051 59.018 -0.175 0.000 1.735 147 C CB -1.795 26.017 27.740 0.119 0.000 1.992 147 C HN 0.626 nan 8.230 nan 0.000 0.493 148 H N 2.442 121.374 119.070 -0.229 0.000 2.319 148 H HA -0.152 4.436 4.556 0.053 0.000 0.297 148 H C 2.668 177.475 175.328 -0.869 0.000 1.097 148 H CA 1.850 57.593 56.048 -0.508 0.000 1.285 148 H CB -0.129 29.400 29.762 -0.389 0.000 1.368 148 H HN 0.723 nan 8.280 nan 0.000 0.495 149 S N 0.701 115.807 115.700 -0.990 0.000 2.469 149 S HA -0.128 4.378 4.470 0.060 0.000 0.238 149 S C 1.593 175.742 174.600 -0.752 0.000 0.998 149 S CA 0.817 58.115 58.200 -1.504 0.000 0.957 149 S CB 0.068 62.626 63.200 -1.070 0.000 0.764 149 S HN 0.356 nan 8.310 nan 0.000 0.514 150 Q N 0.672 120.145 119.800 -0.546 0.000 2.246 150 Q HA 0.312 4.688 4.340 0.060 0.000 0.202 150 Q C 1.239 177.251 176.000 0.021 0.000 0.883 150 Q CA 0.540 56.173 55.803 -0.283 0.000 0.952 150 Q CB 0.036 28.568 28.738 -0.344 0.000 1.078 150 Q HN 0.788 nan 8.270 nan 0.000 0.493 151 G N 1.182 110.009 108.800 0.046 0.000 2.137 151 G HA2 -0.255 3.741 3.960 0.060 0.000 0.237 151 G HA3 -0.255 3.741 3.960 0.060 0.000 0.237 151 G C 0.011 175.139 174.900 0.380 0.000 1.002 151 G CA -0.028 45.272 45.100 0.333 0.000 0.702 151 G HN 0.336 nan 8.290 nan 0.000 0.515 152 I N 0.492 121.239 120.570 0.295 0.000 2.545 152 I HA 0.551 4.758 4.170 0.060 0.000 0.292 152 I C 0.523 176.869 176.117 0.381 0.000 1.040 152 I CA -1.082 60.319 61.300 0.169 0.000 1.068 152 I CB 1.810 39.775 38.000 -0.059 0.000 1.251 152 I HN 0.054 nan 8.210 nan 0.000 0.424 153 M N 4.348 124.103 119.600 0.258 0.000 2.209 153 M HA 0.327 4.843 4.480 0.060 0.000 0.355 153 M C 0.959 177.415 176.300 0.259 0.000 1.171 153 M CA -0.621 54.854 55.300 0.291 0.000 1.069 153 M CB 1.536 34.181 32.600 0.076 0.000 1.622 153 M HN 0.618 nan 8.290 nan 0.000 0.459 154 H N 4.154 123.339 119.070 0.193 0.000 2.307 154 H HA 0.052 4.645 4.556 0.061 0.000 0.303 154 H C 0.451 175.738 175.328 -0.068 0.000 1.073 154 H CA 1.966 58.006 56.048 -0.015 0.000 1.338 154 H CB 0.481 30.093 29.762 -0.250 0.000 1.389 154 H HN 0.793 nan 8.280 nan 0.000 0.503 155 R N -0.063 120.509 120.500 0.119 0.000 3.951 155 R HA -0.170 4.206 4.340 0.060 0.000 0.352 155 R C -0.677 175.647 176.300 0.041 0.000 1.178 155 R CA 1.009 57.136 56.100 0.046 0.000 0.949 155 R CB -1.778 28.521 30.300 -0.001 0.000 1.452 155 R HN 0.344 nan 8.270 nan 0.000 0.540 156 D N 0.144 120.665 120.400 0.201 0.000 3.216 156 D HA 0.155 4.831 4.640 0.060 0.000 0.348 156 D C -0.547 175.765 176.300 0.019 0.000 1.407 156 D CA -0.172 53.874 54.000 0.077 0.000 0.744 156 D CB 0.746 41.524 40.800 -0.035 0.000 1.264 156 D HN -0.019 nan 8.370 nan 0.000 0.543 157 V N 2.274 122.129 119.914 -0.098 0.000 2.655 157 V HA 0.337 4.493 4.120 0.060 0.000 0.300 157 V C 0.436 176.267 176.094 -0.437 0.000 1.044 157 V CA 0.526 62.624 62.300 -0.337 0.000 1.095 157 V CB 0.740 32.411 31.823 -0.253 0.000 0.952 157 V HN 0.428 nan 8.190 nan 0.000 0.485 158 K N 3.400 123.481 120.400 -0.532 0.000 2.818 158 K HA 0.309 4.665 4.320 0.060 0.000 0.287 158 K C -3.070 173.237 176.600 -0.489 0.000 1.061 158 K CA -1.235 54.557 56.287 -0.825 0.000 0.858 158 K CB 0.968 32.743 32.500 -1.208 0.000 1.456 158 K HN 0.131 nan 8.250 nan 0.000 0.364 159 P HA -0.182 nan 4.420 nan 0.000 0.215 159 P C 0.546 177.558 177.300 -0.481 0.000 1.153 159 P CA 1.362 64.119 63.100 -0.572 0.000 0.853 159 P CB -0.192 30.739 31.700 -1.281 0.000 0.788 160 H N -1.765 117.018 119.070 -0.479 0.000 2.518 160 H HA -0.004 4.588 4.556 0.060 0.000 0.292 160 H C 0.613 175.822 175.328 -0.199 0.000 1.068 160 H CA 0.692 56.612 56.048 -0.212 0.000 1.275 160 H CB -0.512 29.178 29.762 -0.119 0.000 1.375 160 H HN 0.206 nan 8.280 nan 0.000 0.563 161 N N 0.672 119.296 118.700 -0.128 0.000 2.214 161 N HA 0.097 4.873 4.740 0.060 0.000 0.214 161 N C -0.613 174.778 175.510 -0.200 0.000 1.132 161 N CA 0.094 53.044 53.050 -0.167 0.000 0.856 161 N CB 1.465 39.832 38.487 -0.199 0.000 1.020 161 N HN -0.011 nan 8.380 nan 0.000 0.509 162 V N 2.227 122.033 119.914 -0.179 0.000 2.326 162 V HA 0.372 4.529 4.120 0.060 0.000 0.281 162 V C -0.029 175.998 176.094 -0.111 0.000 1.015 162 V CA -0.537 61.674 62.300 -0.148 0.000 0.823 162 V CB 1.472 33.212 31.823 -0.138 0.000 1.009 162 V HN 0.050 nan 8.190 nan 0.000 0.436 163 M N 5.822 125.363 119.600 -0.098 0.000 2.233 163 M HA 0.577 5.094 4.480 0.060 0.000 0.355 163 M C -0.541 175.714 176.300 -0.074 0.000 1.191 163 M CA -0.115 55.130 55.300 -0.091 0.000 1.101 163 M CB 1.309 33.848 32.600 -0.102 0.000 1.592 163 M HN 0.410 nan 8.290 nan 0.000 0.461 164 I N 1.828 122.350 120.570 -0.080 0.000 2.534 164 I HA 0.181 4.388 4.170 0.060 0.000 0.288 164 I C -0.475 175.631 176.117 -0.019 0.000 1.077 164 I CA -0.726 60.528 61.300 -0.077 0.000 1.051 164 I CB 2.356 40.213 38.000 -0.238 0.000 1.234 164 I HN 0.490 nan 8.210 nan 0.000 0.425 165 D N 5.489 125.923 120.400 0.057 0.000 2.441 165 D HA 0.078 4.754 4.640 0.060 0.000 0.221 165 D C 1.003 177.431 176.300 0.213 0.000 1.156 165 D CA 0.272 54.337 54.000 0.107 0.000 0.896 165 D CB 0.547 41.410 40.800 0.105 0.000 1.028 165 D HN 0.588 nan 8.370 nan 0.000 0.509 166 H N 2.814 121.934 119.070 0.082 0.000 2.389 166 H HA -0.096 4.496 4.556 0.060 0.000 0.299 166 H C 1.551 176.967 175.328 0.147 0.000 1.081 166 H CA 0.933 57.069 56.048 0.147 0.000 1.345 166 H CB 0.691 30.514 29.762 0.102 0.000 1.393 166 H HN 0.525 nan 8.280 nan 0.000 0.520 167 E N 0.725 120.981 120.200 0.094 0.000 2.106 167 E HA -0.127 4.259 4.350 0.060 0.000 0.192 167 E C 1.960 178.580 176.600 0.033 0.000 0.984 167 E CA 0.658 57.054 56.400 -0.008 0.000 0.806 167 E CB 0.109 29.816 29.700 0.013 0.000 0.750 167 E HN 0.527 nan 8.360 nan 0.000 0.458 168 L N 0.009 121.289 121.223 0.095 0.000 2.509 168 L HA 0.155 4.532 4.340 0.060 0.000 0.222 168 L C 0.540 177.501 176.870 0.153 0.000 1.123 168 L CA 0.122 55.023 54.840 0.101 0.000 0.856 168 L CB -0.013 42.110 42.059 0.107 0.000 0.985 168 L HN 0.052 nan 8.230 nan 0.000 0.456 169 R N 1.025 121.678 120.500 0.255 0.000 3.336 169 R HA -0.188 4.188 4.340 0.060 0.000 0.260 169 R C -0.262 176.313 176.300 0.459 0.000 1.032 169 R CA 0.606 56.967 56.100 0.435 0.000 0.693 169 R CB -1.992 28.394 30.300 0.143 0.000 1.134 169 R HN 0.424 nan 8.270 nan 0.000 0.433 170 K N 0.164 120.776 120.400 0.353 0.000 2.259 170 K HA 0.720 5.076 4.320 0.060 0.000 0.249 170 K C -0.790 175.939 176.600 0.216 0.000 0.942 170 K CA -1.077 55.363 56.287 0.255 0.000 0.816 170 K CB 2.176 34.769 32.500 0.155 0.000 1.155 170 K HN 0.116 nan 8.250 nan 0.000 0.428 171 L N 1.974 123.290 121.223 0.156 0.000 2.386 171 L HA 0.628 5.004 4.340 0.060 0.000 0.271 171 L C -1.318 175.569 176.870 0.028 0.000 0.993 171 L CA -0.715 54.177 54.840 0.088 0.000 0.819 171 L CB 1.702 43.827 42.059 0.110 0.000 1.294 171 L HN 0.692 nan 8.230 nan 0.000 0.414 172 R N 4.237 124.736 120.500 -0.002 0.000 2.628 172 R HA 0.468 4.844 4.340 0.060 0.000 0.288 172 R C -1.464 174.822 176.300 -0.025 0.000 0.980 172 R CA -0.895 55.203 56.100 -0.003 0.000 0.891 172 R CB 1.980 32.279 30.300 -0.003 0.000 1.188 172 R HN 0.534 nan 8.270 nan 0.000 0.450 173 L N 4.981 126.213 121.223 0.015 0.000 2.278 173 L HA 0.450 4.827 4.340 0.060 0.000 0.287 173 L C -0.093 176.820 176.870 0.071 0.000 1.072 173 L CA -0.114 54.711 54.840 -0.026 0.000 0.819 173 L CB 0.096 42.153 42.059 -0.004 0.000 1.176 173 L HN 0.680 nan 8.230 nan 0.000 0.435 174 I N 0.710 121.220 120.570 -0.100 0.000 3.436 174 I HA 0.636 4.842 4.170 0.060 0.000 0.296 174 I C -0.346 175.619 176.117 -0.254 0.000 1.143 174 I CA -0.924 60.311 61.300 -0.109 0.000 1.009 174 I CB 1.185 39.078 38.000 -0.177 0.000 1.301 174 I HN 0.553 nan 8.210 nan 0.000 0.503 175 D N 1.229 121.518 120.400 -0.184 0.000 3.508 175 D HA -0.218 4.459 4.640 0.060 0.000 0.232 175 D C -0.860 175.250 176.300 -0.317 0.000 1.131 175 D CA 0.757 54.665 54.000 -0.154 0.000 1.040 175 D CB -0.441 40.283 40.800 -0.126 0.000 0.879 175 D HN 0.677 nan 8.370 nan 0.000 0.407 176 W N 1.341 122.581 121.300 -0.100 0.000 3.391 176 W HA 0.403 5.096 4.660 0.055 0.000 0.372 176 W C 2.153 178.560 176.519 -0.185 0.000 1.171 176 W CA 0.066 57.294 57.345 -0.194 0.000 1.862 176 W CB 0.134 29.535 29.460 -0.099 0.000 1.048 176 W HN 0.455 nan 8.180 nan 0.000 0.726 177 G N 0.062 108.840 108.800 -0.037 0.000 2.432 177 G HA2 -0.192 3.804 3.960 0.060 0.000 0.219 177 G HA3 -0.192 3.804 3.960 0.060 0.000 0.219 177 G C 1.242 176.074 174.900 -0.113 0.000 1.135 177 G CA 0.611 45.678 45.100 -0.056 0.000 0.767 177 G HN 0.313 nan 8.290 nan 0.000 0.550 178 L N 0.485 121.614 121.223 -0.157 0.000 2.640 178 L HA 0.420 4.796 4.340 0.060 0.000 0.230 178 L C 1.610 178.408 176.870 -0.121 0.000 1.123 178 L CA -0.515 54.248 54.840 -0.129 0.000 0.900 178 L CB 0.253 42.243 42.059 -0.115 0.000 1.146 178 L HN 0.205 nan 8.230 nan 0.000 0.484 179 A N 0.572 123.310 122.820 -0.137 0.000 2.406 179 A HA 0.335 4.691 4.320 0.060 0.000 0.243 179 A C -0.053 177.491 177.584 -0.066 0.000 1.082 179 A CA 0.348 52.344 52.037 -0.069 0.000 0.786 179 A CB 0.583 19.650 19.000 0.111 0.000 1.029 179 A HN 0.238 nan 8.150 nan 0.000 0.495 180 E N -0.390 119.773 120.200 -0.063 0.000 2.407 180 E HA 0.578 4.965 4.350 0.060 0.000 0.279 180 E C -1.748 174.831 176.600 -0.035 0.000 1.012 180 E CA -0.603 55.788 56.400 -0.015 0.000 0.800 180 E CB 0.634 30.384 29.700 0.084 0.000 1.276 180 E HN 0.363 nan 8.360 nan 0.000 0.452 181 F N 2.106 122.116 119.950 0.100 0.000 2.412 181 F HA 0.297 4.861 4.527 0.061 0.000 0.348 181 F C 0.009 175.768 175.800 -0.068 0.000 1.102 181 F CA -0.275 57.750 58.000 0.043 0.000 1.196 181 F CB 0.547 39.566 39.000 0.032 0.000 1.144 181 F HN 0.363 nan 8.300 nan 0.000 0.541 182 Y N 3.115 123.379 120.300 -0.059 0.000 2.336 182 Y HA 0.338 4.927 4.550 0.066 0.000 0.335 182 Y C -0.832 174.903 175.900 -0.276 0.000 1.046 182 Y CA -0.767 57.224 58.100 -0.183 0.000 1.198 182 Y CB 0.052 38.265 38.460 -0.411 0.000 1.182 182 Y HN 0.552 nan 8.280 nan 0.000 0.502 183 H N 6.569 125.216 119.070 -0.705 0.000 2.658 183 H HA 0.331 4.924 4.556 0.062 0.000 0.337 183 H C -2.496 172.302 175.328 -0.883 0.000 1.009 183 H CA -2.385 53.252 56.048 -0.684 0.000 1.231 183 H CB 1.260 30.771 29.762 -0.418 0.000 1.508 183 H HN 0.543 nan 8.280 nan 0.000 0.517 184 P HA -0.054 nan 4.420 nan 0.000 0.258 184 P C 1.031 178.231 177.300 -0.167 0.000 1.172 184 P CA 1.450 64.382 63.100 -0.280 0.000 0.762 184 P CB 0.407 32.058 31.700 -0.081 0.000 0.764 185 G N 2.193 110.943 108.800 -0.083 0.000 2.205 185 G HA2 -0.314 3.682 3.960 0.060 0.000 0.261 185 G HA3 -0.314 3.682 3.960 0.060 0.000 0.261 185 G C 0.344 175.171 174.900 -0.121 0.000 0.980 185 G CA 0.266 45.334 45.100 -0.054 0.000 0.632 185 G HN 0.704 nan 8.290 nan 0.000 0.533 186 K N 1.346 121.621 120.400 -0.209 0.000 2.436 186 K HA 0.290 4.646 4.320 0.060 0.000 0.275 186 K C 0.066 176.404 176.600 -0.436 0.000 0.999 186 K CA 0.070 56.136 56.287 -0.368 0.000 0.980 186 K CB 0.267 32.437 32.500 -0.550 0.000 0.919 186 K HN 0.274 nan 8.250 nan 0.000 0.484 187 E N 3.862 123.821 120.200 -0.402 0.000 2.167 187 E HA 0.096 4.482 4.350 0.060 0.000 0.284 187 E C -0.896 175.443 176.600 -0.436 0.000 1.016 187 E CA -0.307 55.917 56.400 -0.293 0.000 0.817 187 E CB 0.682 30.294 29.700 -0.147 0.000 1.080 187 E HN 0.434 nan 8.360 nan 0.000 0.397 188 Y N 1.156 121.345 120.300 -0.185 0.000 2.432 188 Y HA 0.119 4.707 4.550 0.062 0.000 0.322 188 Y C 1.013 176.924 175.900 0.018 0.000 1.246 188 Y CA -0.840 57.168 58.100 -0.152 0.000 1.268 188 Y CB 0.812 38.990 38.460 -0.470 0.000 1.276 188 Y HN 0.402 nan 8.280 nan 0.000 0.499 189 N N 0.479 119.336 118.700 0.262 0.000 2.520 189 N HA 0.064 4.840 4.740 0.060 0.000 0.273 189 N C 0.281 175.962 175.510 0.285 0.000 1.155 189 N CA -0.162 53.013 53.050 0.209 0.000 0.967 189 N CB 1.504 40.081 38.487 0.150 0.000 1.092 189 N HN 0.567 nan 8.380 nan 0.000 0.457 190 V N 1.583 121.618 119.914 0.201 0.000 3.649 190 V HA 0.297 4.453 4.120 0.060 0.000 0.275 190 V C 0.865 176.994 176.094 0.059 0.000 1.281 190 V CA 0.360 62.749 62.300 0.149 0.000 1.143 190 V CB -0.591 31.288 31.823 0.093 0.000 0.892 190 V HN 0.488 nan 8.190 nan 0.000 0.441 191 R N 1.758 122.303 120.500 0.076 0.000 4.792 191 R HA 0.399 4.775 4.340 0.060 0.000 0.205 191 R C -0.036 176.290 176.300 0.043 0.000 1.875 191 R CA 0.193 56.321 56.100 0.047 0.000 1.588 191 R CB 0.153 30.484 30.300 0.052 0.000 1.401 191 R HN 0.684 nan 8.270 nan 0.000 0.834 192 V N -3.229 116.696 119.914 0.018 0.000 3.181 192 V HA 0.961 5.117 4.120 0.060 0.000 0.314 192 V C 0.304 176.393 176.094 -0.009 0.000 1.173 192 V CA -0.737 61.569 62.300 0.009 0.000 1.052 192 V CB 1.482 33.316 31.823 0.018 0.000 1.123 192 V HN 0.484 nan 8.190 nan 0.000 0.454 193 A N 0.344 123.162 122.820 -0.003 0.000 6.702 193 A HA 0.035 4.392 4.320 0.060 0.000 0.279 193 A C 0.180 177.783 177.584 0.032 0.000 2.141 193 A CA 0.468 52.517 52.037 0.021 0.000 0.658 193 A CB -2.294 16.733 19.000 0.045 0.000 1.332 193 A HN 2.006 nan 8.150 nan 0.000 0.388 194 S N -0.792 114.952 115.700 0.073 0.000 2.565 194 S HA 0.538 5.044 4.470 0.060 0.000 0.290 194 S C 1.405 176.072 174.600 0.112 0.000 1.150 194 S CA 0.124 58.364 58.200 0.065 0.000 1.058 194 S CB 1.578 64.809 63.200 0.053 0.000 1.032 194 S HN 0.918 nan 8.310 nan 0.000 0.510 195 R N 1.143 121.610 120.500 -0.056 0.000 2.096 195 R HA -0.172 4.204 4.340 0.060 0.000 0.240 195 R C 0.955 177.275 176.300 0.033 0.000 1.139 195 R CA 2.038 58.098 56.100 -0.068 0.000 0.952 195 R CB -0.428 29.754 30.300 -0.196 0.000 0.854 195 R HN 0.730 nan 8.270 nan 0.000 0.436 196 Y N -0.815 119.529 120.300 0.072 0.000 2.497 196 Y HA -0.072 4.514 4.550 0.059 0.000 0.292 196 Y C 1.059 176.739 175.900 -0.367 0.000 1.137 196 Y CA 0.557 58.540 58.100 -0.195 0.000 1.285 196 Y CB -0.162 38.050 38.460 -0.414 0.000 0.991 196 Y HN 0.072 nan 8.280 nan 0.000 0.556 197 F N -0.536 119.595 119.950 0.302 0.000 2.654 197 F HA 0.261 4.823 4.527 0.059 0.000 0.303 197 F C 0.628 176.614 175.800 0.309 0.000 1.099 197 F CA -0.801 57.370 58.000 0.283 0.000 1.270 197 F CB 0.028 39.123 39.000 0.158 0.000 1.024 197 F HN -0.341 nan 8.300 nan 0.000 0.548 198 K N 1.118 121.716 120.400 0.330 0.000 2.322 198 K HA 0.385 4.741 4.320 0.060 0.000 0.283 198 K C 0.816 177.441 176.600 0.043 0.000 1.042 198 K CA -0.293 56.090 56.287 0.160 0.000 0.958 198 K CB 0.803 33.332 32.500 0.048 0.000 0.984 198 K HN 0.210 nan 8.250 nan 0.000 0.473 199 G N 2.938 111.620 108.800 -0.197 0.000 2.606 199 G HA2 0.084 4.081 3.960 0.060 0.000 0.252 199 G HA3 0.084 4.081 3.960 0.060 0.000 0.252 199 G C -1.766 172.750 174.900 -0.640 0.000 1.206 199 G CA -1.280 43.329 45.100 -0.819 0.000 0.861 199 G HN 0.368 nan 8.290 nan 0.000 0.561 200 P HA -0.109 nan 4.420 nan 0.000 0.218 200 P C 1.867 179.069 177.300 -0.164 0.000 1.149 200 P CA 1.389 64.244 63.100 -0.408 0.000 0.817 200 P CB 0.161 31.600 31.700 -0.434 0.000 0.785 201 E N 0.660 120.752 120.200 -0.180 0.000 2.070 201 E HA -0.191 4.195 4.350 0.060 0.000 0.197 201 E C 1.945 178.469 176.600 -0.126 0.000 1.004 201 E CA 1.373 57.712 56.400 -0.102 0.000 0.805 201 E CB -1.489 28.067 29.700 -0.241 0.000 0.744 201 E HN 0.279 nan 8.360 nan 0.000 0.451 202 L N 0.415 121.511 121.223 -0.211 0.000 2.093 202 L HA -0.090 4.286 4.340 0.060 0.000 0.208 202 L C 2.780 179.610 176.870 -0.066 0.000 1.085 202 L CA 0.843 55.588 54.840 -0.158 0.000 0.755 202 L CB -0.443 41.495 42.059 -0.202 0.000 0.904 202 L HN 0.072 nan 8.230 nan 0.000 0.435 203 L N -0.241 120.941 121.223 -0.069 0.000 2.395 203 L HA -0.042 4.334 4.340 0.060 0.000 0.218 203 L C 1.860 178.740 176.870 0.016 0.000 1.130 203 L CA 0.330 55.162 54.840 -0.014 0.000 0.826 203 L CB -0.205 41.836 42.059 -0.031 0.000 0.941 203 L HN 0.254 nan 8.230 nan 0.000 0.451 204 V N -5.568 114.355 119.914 0.014 0.000 3.427 204 V HA 0.238 4.395 4.120 0.060 0.000 0.305 204 V C 0.035 176.138 176.094 0.016 0.000 1.412 204 V CA -0.400 61.913 62.300 0.023 0.000 1.086 204 V CB -0.067 31.781 31.823 0.042 0.000 0.964 204 V HN 0.347 nan 8.190 nan 0.000 0.439 205 D N 0.740 121.152 120.400 0.019 0.000 2.739 205 D HA -0.170 4.506 4.640 0.060 0.000 0.240 205 D C -0.212 176.103 176.300 0.026 0.000 1.114 205 D CA 0.981 54.999 54.000 0.030 0.000 0.695 205 D CB -0.824 39.996 40.800 0.033 0.000 1.078 205 D HN 0.611 nan 8.370 nan 0.000 0.434 206 L N 0.929 122.161 121.223 0.016 0.000 2.259 206 L HA 0.158 4.535 4.340 0.060 0.000 0.288 206 L C 1.441 178.369 176.870 0.097 0.000 1.051 206 L CA -0.234 54.608 54.840 0.004 0.000 0.824 206 L CB 0.679 42.686 42.059 -0.087 0.000 1.206 206 L HN -0.029 nan 8.230 nan 0.000 0.429 207 Q N 1.307 121.168 119.800 0.101 0.000 2.408 207 Q HA 0.015 4.391 4.340 0.060 0.000 0.205 207 Q C -0.356 175.676 176.000 0.053 0.000 0.919 207 Q CA 0.216 56.109 55.803 0.150 0.000 0.932 207 Q CB 0.431 29.214 28.738 0.074 0.000 1.058 207 Q HN 0.729 nan 8.270 nan 0.000 0.517 208 D N 0.373 120.793 120.400 0.033 0.000 2.767 208 D HA 0.024 4.700 4.640 0.060 0.000 0.241 208 D C -0.200 176.112 176.300 0.019 0.000 1.187 208 D CA -0.504 53.511 54.000 0.025 0.000 0.999 208 D CB -0.680 40.146 40.800 0.043 0.000 1.042 208 D HN 0.137 nan 8.370 nan 0.000 0.510 209 Y N -0.150 120.150 120.300 0.000 0.000 2.436 209 Y HA 0.626 5.211 4.550 0.058 0.000 0.336 209 Y C 0.171 175.975 175.900 -0.159 0.000 1.318 209 Y CA -0.999 56.978 58.100 -0.205 0.000 1.493 209 Y CB 0.510 38.809 38.460 -0.267 0.000 1.547 209 Y HN 0.166 nan 8.280 nan 0.000 0.549 210 D N -3.210 117.184 120.400 -0.011 0.000 3.309 210 D HA 0.157 4.834 4.640 0.060 0.000 0.335 210 D C 0.152 176.240 176.300 -0.353 0.000 1.393 210 D CA -0.716 53.039 54.000 -0.407 0.000 0.963 210 D CB 0.027 40.433 40.800 -0.658 0.000 1.431 210 D HN 0.349 nan 8.370 nan 0.000 0.583 211 Y N 0.375 120.439 120.300 -0.393 0.000 2.241 211 Y HA -0.140 4.450 4.550 0.067 0.000 0.286 211 Y C 2.680 178.391 175.900 -0.315 0.000 1.166 211 Y CA 1.627 59.415 58.100 -0.520 0.000 1.203 211 Y CB -1.068 36.859 38.460 -0.889 0.000 0.977 211 Y HN 0.433 nan 8.280 nan 0.000 0.529 212 S N 0.113 115.812 115.700 -0.002 0.000 2.465 212 S HA -0.221 4.285 4.470 0.060 0.000 0.241 212 S C 1.954 176.617 174.600 0.105 0.000 1.000 212 S CA 1.135 59.387 58.200 0.085 0.000 0.964 212 S CB -0.922 62.360 63.200 0.136 0.000 0.763 212 S HN 0.449 nan 8.310 nan 0.000 0.512 213 L N 2.509 123.761 121.223 0.048 0.000 2.042 213 L HA -0.120 4.256 4.340 0.060 0.000 0.210 213 L C 1.641 178.585 176.870 0.123 0.000 1.076 213 L CA 2.155 57.008 54.840 0.022 0.000 0.749 213 L CB -0.972 41.016 42.059 -0.119 0.000 0.893 213 L HN 0.088 nan 8.230 nan 0.000 0.432 214 D N -0.761 119.728 120.400 0.149 0.000 2.218 214 D HA -0.154 4.522 4.640 0.060 0.000 0.204 214 D C 2.154 178.550 176.300 0.161 0.000 0.976 214 D CA 1.188 55.295 54.000 0.177 0.000 0.853 214 D CB -0.060 40.910 40.800 0.283 0.000 0.939 214 D HN 0.380 nan 8.370 nan 0.000 0.481 215 M N -0.832 118.875 119.600 0.178 0.000 2.254 215 M HA -0.100 4.416 4.480 0.060 0.000 0.265 215 M C 2.131 178.501 176.300 0.117 0.000 1.066 215 M CA 0.610 55.984 55.300 0.123 0.000 1.123 215 M CB -1.011 31.664 32.600 0.125 0.000 1.388 215 M HN 0.297 nan 8.290 nan 0.000 0.425 216 W N 1.591 122.899 121.300 0.014 0.000 2.354 216 W HA -0.179 4.515 4.660 0.057 0.000 0.315 216 W C 2.029 178.590 176.519 0.071 0.000 1.206 216 W CA 1.863 59.220 57.345 0.020 0.000 1.290 216 W CB -0.367 29.100 29.460 0.011 0.000 1.152 216 W HN 0.212 nan 8.180 nan 0.000 0.489 217 S N 1.497 117.366 115.700 0.282 0.000 2.365 217 S HA -0.277 4.230 4.470 0.060 0.000 0.225 217 S C 1.746 176.407 174.600 0.102 0.000 1.039 217 S CA 1.793 60.138 58.200 0.243 0.000 1.033 217 S CB -1.026 62.299 63.200 0.208 0.000 0.887 217 S HN 0.323 nan 8.310 nan 0.000 0.447 218 L N 2.045 123.278 121.223 0.017 0.000 2.083 218 L HA 0.001 4.378 4.340 0.060 0.000 0.209 218 L C 2.198 179.021 176.870 -0.078 0.000 1.083 218 L CA 1.925 56.746 54.840 -0.032 0.000 0.752 218 L CB -1.112 40.920 42.059 -0.044 0.000 0.899 218 L HN 0.303 nan 8.230 nan 0.000 0.433 219 G N -1.459 107.220 108.800 -0.203 0.000 2.408 219 G HA2 -0.231 3.765 3.960 0.060 0.000 0.217 219 G HA3 -0.231 3.765 3.960 0.060 0.000 0.217 219 G C 1.536 176.235 174.900 -0.334 0.000 1.150 219 G CA 0.861 45.754 45.100 -0.345 0.000 0.776 219 G HN 0.531 nan 8.290 nan 0.000 0.542 220 C N 0.169 119.302 119.300 -0.277 0.000 2.436 220 C HA -0.025 4.472 4.460 0.060 0.000 0.277 220 C C 2.774 177.756 174.990 -0.013 0.000 1.241 220 C CA 1.230 60.156 59.018 -0.154 0.000 1.721 220 C CB -0.916 26.839 27.740 0.025 0.000 2.043 220 C HN 0.571 nan 8.230 nan 0.000 0.472 221 M N -0.149 119.568 119.600 0.194 0.000 2.088 221 M HA -0.233 4.283 4.480 0.060 0.000 0.256 221 M C 2.059 178.377 176.300 0.031 0.000 1.071 221 M CA 2.232 57.643 55.300 0.184 0.000 1.097 221 M CB -0.478 32.184 32.600 0.104 0.000 1.315 221 M HN 0.405 nan 8.290 nan 0.000 0.406 222 F N 0.815 120.657 119.950 -0.180 0.000 2.134 222 F HA -0.116 4.458 4.527 0.077 0.000 0.299 222 F C 2.257 177.827 175.800 -0.383 0.000 1.097 222 F CA 1.569 59.417 58.000 -0.253 0.000 1.264 222 F CB -0.842 37.997 39.000 -0.269 0.000 1.001 222 F HN 0.232 nan 8.300 nan 0.000 0.479 223 A N 0.227 122.718 122.820 -0.550 0.000 1.908 223 A HA -0.077 4.279 4.320 0.060 0.000 0.218 223 A C 2.537 179.796 177.584 -0.543 0.000 1.181 223 A CA 1.740 53.279 52.037 -0.830 0.000 0.627 223 A CB -1.805 16.403 19.000 -1.319 0.000 0.818 223 A HN 0.502 nan 8.150 nan 0.000 0.445 224 G N -0.632 108.004 108.800 -0.273 0.000 2.440 224 G HA2 -0.232 3.764 3.960 0.060 0.000 0.218 224 G HA3 -0.232 3.764 3.960 0.060 0.000 0.218 224 G C 1.655 176.511 174.900 -0.072 0.000 1.154 224 G CA 1.281 46.366 45.100 -0.025 0.000 0.767 224 G HN 0.489 nan 8.290 nan 0.000 0.552 225 M N 0.488 119.962 119.600 -0.211 0.000 2.077 225 M HA 0.065 4.581 4.480 0.060 0.000 0.261 225 M C 2.676 178.724 176.300 -0.419 0.000 1.070 225 M CA 1.496 56.630 55.300 -0.276 0.000 1.125 225 M CB -0.468 31.902 32.600 -0.384 0.000 1.339 225 M HN 0.426 nan 8.290 nan 0.000 0.409 226 I N -2.646 117.475 120.570 -0.748 0.000 2.353 226 I HA -0.155 4.052 4.170 0.060 0.000 0.248 226 I C 1.507 177.237 176.117 -0.645 0.000 1.119 226 I CA 1.517 62.333 61.300 -0.808 0.000 1.417 226 I CB -0.604 36.685 38.000 -1.185 0.000 1.078 226 I HN 0.059 nan 8.210 nan 0.000 0.421 227 F N 1.743 121.524 119.950 -0.283 0.000 2.789 227 F HA 0.294 4.857 4.527 0.061 0.000 0.300 227 F C 0.695 176.477 175.800 -0.030 0.000 1.132 227 F CA -0.270 57.668 58.000 -0.103 0.000 1.404 227 F CB -0.144 38.841 39.000 -0.024 0.000 1.114 227 F HN 0.017 nan 8.300 nan 0.000 0.584 228 R N 0.888 121.430 120.500 0.071 0.000 3.336 228 R HA -0.236 4.140 4.340 0.060 0.000 0.260 228 R C -0.130 176.238 176.300 0.114 0.000 1.032 228 R CA 0.396 56.545 56.100 0.082 0.000 0.693 228 R CB -2.300 28.046 30.300 0.077 0.000 1.134 228 R HN 0.420 nan 8.270 nan 0.000 0.433 229 K N 1.220 121.707 120.400 0.145 0.000 2.621 229 K HA 0.249 4.605 4.320 0.060 0.000 0.233 229 K C -0.832 175.818 176.600 0.082 0.000 0.972 229 K CA -0.293 56.061 56.287 0.111 0.000 0.988 229 K CB 0.985 33.580 32.500 0.158 0.000 1.187 229 K HN 0.145 nan 8.250 nan 0.000 0.471 230 E N 4.542 124.758 120.200 0.027 0.000 2.199 230 E HA 0.349 4.735 4.350 0.060 0.000 0.265 230 E C -2.253 174.287 176.600 -0.100 0.000 0.882 230 E CA -2.083 54.343 56.400 0.045 0.000 0.759 230 E CB 1.820 31.629 29.700 0.182 0.000 1.148 230 E HN 0.495 nan 8.360 nan 0.000 0.412 231 P HA 0.071 nan 4.420 nan 0.000 0.274 231 P C 0.081 177.288 177.300 -0.155 0.000 1.246 231 P CA -0.406 62.616 63.100 -0.129 0.000 0.795 231 P CB 0.893 32.400 31.700 -0.322 0.000 1.006 232 F N 0.583 120.359 119.950 -0.291 0.000 2.113 232 F HA 0.043 4.608 4.527 0.065 0.000 0.297 232 F C 0.741 176.273 175.800 -0.448 0.000 1.103 232 F CA 1.012 58.758 58.000 -0.423 0.000 1.248 232 F CB -0.234 38.392 39.000 -0.624 0.000 0.999 232 F HN 0.040 nan 8.300 nan 0.000 0.475 233 F N 0.546 120.422 119.950 -0.125 0.000 2.313 233 F HA 0.187 4.749 4.527 0.058 0.000 0.369 233 F C -0.648 175.087 175.800 -0.109 0.000 1.109 233 F CA -1.002 56.925 58.000 -0.122 0.000 1.132 233 F CB -0.123 38.897 39.000 0.034 0.000 1.291 233 F HN -0.124 nan 8.300 nan 0.000 0.496 234 Y N 3.495 123.702 120.300 -0.155 0.000 2.931 234 Y HA 0.644 5.230 4.550 0.060 0.000 0.330 234 Y C 0.163 175.944 175.900 -0.198 0.000 1.115 234 Y CA -1.521 56.377 58.100 -0.335 0.000 1.283 234 Y CB 0.321 38.572 38.460 -0.348 0.000 1.215 234 Y HN 0.546 nan 8.280 nan 0.000 0.534 235 G N 2.377 111.144 108.800 -0.055 0.000 2.437 235 G HA2 0.198 4.195 3.960 0.060 0.000 0.319 235 G HA3 0.198 4.195 3.960 0.060 0.000 0.319 235 G C 0.067 174.913 174.900 -0.090 0.000 1.158 235 G CA -0.360 44.652 45.100 -0.148 0.000 0.899 235 G HN 0.684 nan 8.290 nan 0.000 0.502 236 H N -0.498 118.534 119.070 -0.063 0.000 2.553 236 H HA 0.144 4.736 4.556 0.061 0.000 0.276 236 H C 0.240 175.574 175.328 0.010 0.000 0.979 236 H CA 0.967 56.994 56.048 -0.035 0.000 1.268 236 H CB 0.774 30.489 29.762 -0.078 0.000 1.450 236 H HN 0.703 nan 8.280 nan 0.000 0.527 237 D N -1.798 118.673 120.400 0.117 0.000 2.664 237 D HA 0.060 4.737 4.640 0.060 0.000 0.292 237 D C 0.643 176.971 176.300 0.047 0.000 1.214 237 D CA -0.690 53.344 54.000 0.056 0.000 0.932 237 D CB 0.277 41.088 40.800 0.018 0.000 1.420 237 D HN -0.317 nan 8.370 nan 0.000 0.471 238 N N -0.821 117.886 118.700 0.011 0.000 2.120 238 N HA -0.129 4.647 4.740 0.060 0.000 0.188 238 N C 1.342 176.937 175.510 0.143 0.000 1.024 238 N CA 1.227 54.305 53.050 0.046 0.000 0.852 238 N CB -0.548 37.947 38.487 0.013 0.000 1.003 238 N HN 0.430 nan 8.380 nan 0.000 0.424 239 H N 0.323 119.398 119.070 0.009 0.000 2.321 239 H HA -0.064 4.528 4.556 0.060 0.000 0.300 239 H C 1.588 176.915 175.328 -0.002 0.000 1.087 239 H CA 1.189 57.240 56.048 0.005 0.000 1.319 239 H CB -0.646 29.121 29.762 0.009 0.000 1.379 239 H HN 0.276 nan 8.280 nan 0.000 0.501 240 D N -0.067 120.409 120.400 0.127 0.000 2.144 240 D HA -0.141 4.535 4.640 0.060 0.000 0.199 240 D C 2.219 178.523 176.300 0.007 0.000 0.984 240 D CA 0.847 54.869 54.000 0.036 0.000 0.834 240 D CB 0.058 40.855 40.800 -0.004 0.000 0.955 240 D HN 0.104 nan 8.370 nan 0.000 0.465 241 Q N -0.175 119.648 119.800 0.037 0.000 2.112 241 Q HA -0.143 4.233 4.340 0.060 0.000 0.206 241 Q C 1.984 177.982 176.000 -0.004 0.000 0.987 241 Q CA 1.152 56.980 55.803 0.041 0.000 0.858 241 Q CB -0.635 28.148 28.738 0.075 0.000 0.905 241 Q HN 0.411 nan 8.270 nan 0.000 0.420 242 L N -0.956 120.271 121.223 0.007 0.000 2.156 242 L HA -0.036 4.340 4.340 0.060 0.000 0.208 242 L C 1.929 178.782 176.870 -0.028 0.000 1.095 242 L CA 1.190 56.017 54.840 -0.020 0.000 0.770 242 L CB -0.411 41.645 42.059 -0.004 0.000 0.914 242 L HN 0.111 nan 8.230 nan 0.000 0.439 243 V N -0.208 119.692 119.914 -0.022 0.000 2.307 243 V HA -0.217 3.940 4.120 0.060 0.000 0.245 243 V C 2.619 178.661 176.094 -0.086 0.000 1.045 243 V CA 1.571 63.846 62.300 -0.041 0.000 1.024 243 V CB -0.815 30.993 31.823 -0.024 0.000 0.651 243 V HN 0.380 nan 8.190 nan 0.000 0.449 244 K N 0.146 120.505 120.400 -0.068 0.000 2.152 244 K HA -0.079 4.277 4.320 0.060 0.000 0.206 244 K C 2.002 178.584 176.600 -0.030 0.000 1.048 244 K CA 1.485 57.750 56.287 -0.036 0.000 0.933 244 K CB -0.539 31.977 32.500 0.025 0.000 0.721 244 K HN 0.455 nan 8.250 nan 0.000 0.447 245 I N 0.937 121.398 120.570 -0.181 0.000 2.252 245 I HA -0.219 3.987 4.170 0.060 0.000 0.245 245 I C 2.487 178.565 176.117 -0.066 0.000 1.102 245 I CA 0.993 62.079 61.300 -0.356 0.000 1.385 245 I CB -0.447 37.308 38.000 -0.409 0.000 1.064 245 I HN 0.033 nan 8.210 nan 0.000 0.414 246 A N 0.979 123.796 122.820 -0.005 0.000 1.933 246 A HA -0.184 4.172 4.320 0.060 0.000 0.218 246 A C 2.212 179.776 177.584 -0.034 0.000 1.175 246 A CA 1.376 53.455 52.037 0.069 0.000 0.628 246 A CB -0.389 18.647 19.000 0.060 0.000 0.814 246 A HN 0.299 nan 8.150 nan 0.000 0.444 247 K N -0.436 119.849 120.400 -0.192 0.000 2.442 247 K HA 0.014 4.370 4.320 0.060 0.000 0.198 247 K C 1.436 178.014 176.600 -0.035 0.000 1.042 247 K CA 1.093 57.229 56.287 -0.252 0.000 0.958 247 K CB -0.069 32.266 32.500 -0.274 0.000 0.766 247 K HN 0.431 nan 8.250 nan 0.000 0.474 248 V N 0.604 120.554 119.914 0.061 0.000 2.721 248 V HA -0.035 4.121 4.120 0.060 0.000 0.236 248 V C 2.048 178.136 176.094 -0.009 0.000 1.116 248 V CA 0.388 62.746 62.300 0.098 0.000 1.148 248 V CB -0.126 31.878 31.823 0.301 0.000 0.886 248 V HN 0.119 nan 8.190 nan 0.000 0.490 249 L N 0.604 121.845 121.223 0.030 0.000 2.201 249 L HA 0.260 4.636 4.340 0.060 0.000 0.212 249 L C 1.144 178.074 176.870 0.101 0.000 1.105 249 L CA 1.333 56.172 54.840 -0.002 0.000 0.775 249 L CB -0.849 41.131 42.059 -0.132 0.000 0.913 249 L HN 0.619 nan 8.230 nan 0.000 0.440 250 G N -0.447 108.443 108.800 0.151 0.000 2.675 250 G HA2 -0.208 3.788 3.960 0.060 0.000 0.686 250 G HA3 -0.208 3.788 3.960 0.060 0.000 0.686 250 G C 0.467 175.498 174.900 0.217 0.000 1.215 250 G CA -0.174 45.026 45.100 0.166 0.000 0.777 250 G HN 0.147 nan 8.290 nan 0.000 0.638 251 T N -1.755 112.888 114.554 0.148 0.000 3.067 251 T HA 0.097 4.484 4.350 0.060 0.000 0.261 251 T C 1.487 176.199 174.700 0.019 0.000 1.110 251 T CA 1.683 63.829 62.100 0.076 0.000 1.113 251 T CB 0.094 69.003 68.868 0.068 0.000 0.917 251 T HN 0.477 nan 8.240 nan 0.000 0.499 252 D N 2.187 122.618 120.400 0.051 0.000 2.084 252 D HA -0.040 4.636 4.640 0.060 0.000 0.194 252 D C 2.443 178.758 176.300 0.026 0.000 0.990 252 D CA 1.587 55.606 54.000 0.031 0.000 0.826 252 D CB -0.792 40.034 40.800 0.043 0.000 0.971 252 D HN 0.553 nan 8.370 nan 0.000 0.453 253 G N 0.991 109.842 108.800 0.085 0.000 2.448 253 G HA2 -0.204 3.792 3.960 0.060 0.000 0.219 253 G HA3 -0.204 3.792 3.960 0.060 0.000 0.219 253 G C 1.655 176.467 174.900 -0.147 0.000 1.127 253 G CA 0.467 45.636 45.100 0.114 0.000 0.766 253 G HN 0.220 nan 8.290 nan 0.000 0.552 254 L N 0.894 121.825 121.223 -0.487 0.000 2.046 254 L HA 0.031 4.407 4.340 0.060 0.000 0.208 254 L C 2.252 178.981 176.870 -0.236 0.000 1.077 254 L CA 2.088 56.419 54.840 -0.849 0.000 0.747 254 L CB -0.837 40.788 42.059 -0.723 0.000 0.896 254 L HN 0.273 nan 8.230 nan 0.000 0.432 255 N N -0.988 117.637 118.700 -0.124 0.000 2.120 255 N HA -0.196 4.581 4.740 0.060 0.000 0.188 255 N C 1.934 177.434 175.510 -0.016 0.000 1.024 255 N CA 1.416 54.435 53.050 -0.051 0.000 0.852 255 N CB -0.246 38.220 38.487 -0.035 0.000 1.003 255 N HN 0.431 nan 8.380 nan 0.000 0.424 256 V N 0.170 120.090 119.914 0.009 0.000 2.626 256 V HA -0.209 3.947 4.120 0.060 0.000 0.252 256 V C 1.849 177.983 176.094 0.067 0.000 1.067 256 V CA 1.277 63.594 62.300 0.029 0.000 1.081 256 V CB -0.746 31.105 31.823 0.046 0.000 0.686 256 V HN 0.321 nan 8.190 nan 0.000 0.468 257 Y N 1.133 121.410 120.300 -0.039 0.000 2.114 257 Y HA -0.128 4.459 4.550 0.061 0.000 0.284 257 Y C 2.081 178.039 175.900 0.097 0.000 1.143 257 Y CA 2.358 60.486 58.100 0.048 0.000 1.135 257 Y CB -0.444 38.008 38.460 -0.015 0.000 0.980 257 Y HN 0.304 nan 8.280 nan 0.000 0.499 258 L N 0.245 121.403 121.223 -0.108 0.000 2.191 258 L HA -0.225 4.151 4.340 0.060 0.000 0.212 258 L C 2.027 178.830 176.870 -0.111 0.000 1.103 258 L CA 1.151 55.892 54.840 -0.166 0.000 0.769 258 L CB -0.653 41.355 42.059 -0.085 0.000 0.908 258 L HN 0.259 nan 8.230 nan 0.000 0.438 259 N N 0.564 119.212 118.700 -0.086 0.000 2.135 259 N HA -0.180 4.596 4.740 0.060 0.000 0.186 259 N C 1.777 177.209 175.510 -0.129 0.000 1.027 259 N CA 1.187 54.187 53.050 -0.083 0.000 0.849 259 N CB -0.197 38.253 38.487 -0.061 0.000 1.002 259 N HN 0.351 nan 8.380 nan 0.000 0.425 260 K N -0.056 120.225 120.400 -0.198 0.000 2.148 260 K HA -0.107 4.249 4.320 0.060 0.000 0.204 260 K C 0.814 177.109 176.600 -0.509 0.000 1.050 260 K CA 1.142 57.211 56.287 -0.363 0.000 0.942 260 K CB -0.116 32.098 32.500 -0.477 0.000 0.724 260 K HN 0.163 nan 8.250 nan 0.000 0.446 261 Y N 0.516 120.727 120.300 -0.149 0.000 2.457 261 Y HA 0.284 4.869 4.550 0.058 0.000 0.263 261 Y C -0.196 175.639 175.900 -0.108 0.000 1.164 261 Y CA -0.106 57.915 58.100 -0.132 0.000 1.274 261 Y CB 0.361 38.694 38.460 -0.211 0.000 1.097 261 Y HN -0.014 nan 8.280 nan 0.000 0.523 262 R N 0.541 121.026 120.500 -0.025 0.000 3.209 262 R HA -0.177 4.199 4.340 0.060 0.000 0.252 262 R C -1.266 175.027 176.300 -0.012 0.000 0.958 262 R CA 0.370 56.456 56.100 -0.023 0.000 0.651 262 R CB -2.297 27.993 30.300 -0.016 0.000 1.142 262 R HN 0.276 nan 8.270 nan 0.000 0.441 263 I N 0.397 120.949 120.570 -0.031 0.000 2.569 263 I HA 0.290 4.497 4.170 0.060 0.000 0.296 263 I C 0.157 176.252 176.117 -0.037 0.000 1.028 263 I CA -0.663 60.616 61.300 -0.034 0.000 1.082 263 I CB 2.078 40.040 38.000 -0.063 0.000 1.264 263 I HN 0.121 nan 8.210 nan 0.000 0.429 264 E N 4.914 125.099 120.200 -0.026 0.000 2.222 264 E HA 0.432 4.818 4.350 0.060 0.000 0.267 264 E C -1.338 175.247 176.600 -0.025 0.000 0.884 264 E CA -1.041 55.343 56.400 -0.027 0.000 0.764 264 E CB 2.521 32.209 29.700 -0.021 0.000 1.169 264 E HN 0.206 nan 8.360 nan 0.000 0.413 265 L N 2.739 123.942 121.223 -0.033 0.000 2.416 265 L HA 0.087 4.463 4.340 0.060 0.000 0.272 265 L C -0.091 176.755 176.870 -0.040 0.000 1.161 265 L CA 0.180 54.994 54.840 -0.042 0.000 0.845 265 L CB 0.121 42.147 42.059 -0.055 0.000 1.119 265 L HN 0.476 nan 8.230 nan 0.000 0.464 266 D N 5.999 126.373 120.400 -0.043 0.000 2.525 266 D HA -0.004 4.672 4.640 0.060 0.000 0.235 266 D C -1.422 174.849 176.300 -0.048 0.000 1.137 266 D CA -0.838 53.145 54.000 -0.029 0.000 0.868 266 D CB 0.645 41.443 40.800 -0.002 0.000 1.180 266 D HN 0.363 nan 8.370 nan 0.000 0.465 267 P HA -0.229 nan 4.420 nan 0.000 0.215 267 P C 1.474 178.755 177.300 -0.032 0.000 1.157 267 P CA 1.585 64.670 63.100 -0.024 0.000 0.874 267 P CB 0.065 31.759 31.700 -0.009 0.000 0.790 268 Q N -0.726 119.062 119.800 -0.021 0.000 2.061 268 Q HA -0.191 4.185 4.340 0.060 0.000 0.204 268 Q C 2.075 178.024 176.000 -0.085 0.000 0.984 268 Q CA 1.386 57.181 55.803 -0.014 0.000 0.846 268 Q CB -1.747 27.020 28.738 0.049 0.000 0.902 268 Q HN 0.178 nan 8.270 nan 0.000 0.421 269 L N 1.751 122.849 121.223 -0.208 0.000 1.971 269 L HA -0.212 4.164 4.340 0.060 0.000 0.215 269 L C 2.527 179.296 176.870 -0.168 0.000 1.072 269 L CA 2.542 57.164 54.840 -0.363 0.000 0.758 269 L CB -1.304 40.492 42.059 -0.437 0.000 0.889 269 L HN 0.379 nan 8.230 nan 0.000 0.433 270 E N -0.773 119.361 120.200 -0.110 0.000 2.086 270 E HA -0.271 4.115 4.350 0.060 0.000 0.200 270 E C 2.062 178.636 176.600 -0.043 0.000 1.012 270 E CA 1.972 58.333 56.400 -0.064 0.000 0.812 270 E CB -0.278 29.392 29.700 -0.049 0.000 0.743 270 E HN 0.569 nan 8.360 nan 0.000 0.453 271 A N 0.313 123.110 122.820 -0.038 0.000 1.873 271 A HA -0.136 4.220 4.320 0.060 0.000 0.215 271 A C 2.276 179.856 177.584 -0.007 0.000 1.186 271 A CA 1.449 53.474 52.037 -0.020 0.000 0.616 271 A CB -0.750 18.242 19.000 -0.013 0.000 0.823 271 A HN 0.333 nan 8.150 nan 0.000 0.442 272 L N -0.593 120.623 121.223 -0.011 0.000 2.012 272 L HA -0.202 4.174 4.340 0.060 0.000 0.210 272 L C 2.572 179.468 176.870 0.042 0.000 1.073 272 L CA 1.316 56.165 54.840 0.014 0.000 0.748 272 L CB -0.761 41.301 42.059 0.006 0.000 0.891 272 L HN 0.253 nan 8.230 nan 0.000 0.431 273 V N -0.512 119.413 119.914 0.020 0.000 2.219 273 V HA -0.174 3.983 4.120 0.060 0.000 0.248 273 V C 1.514 177.700 176.094 0.152 0.000 1.053 273 V CA 1.782 64.122 62.300 0.066 0.000 1.009 273 V CB -1.278 30.555 31.823 0.017 0.000 0.636 273 V HN 0.750 nan 8.190 nan 0.000 0.445 274 G N -0.177 108.656 108.800 0.055 0.000 2.542 274 G HA2 -0.255 3.742 3.960 0.060 0.000 0.235 274 G HA3 -0.255 3.742 3.960 0.060 0.000 0.235 274 G C -0.254 174.598 174.900 -0.081 0.000 1.286 274 G CA 0.326 45.408 45.100 -0.030 0.000 0.904 274 G HN 0.843 nan 8.290 nan 0.000 0.577 275 R N 0.216 120.552 120.500 -0.274 0.000 2.534 275 R HA 0.738 5.114 4.340 0.060 0.000 0.301 275 R C -0.620 175.409 176.300 -0.451 0.000 0.961 275 R CA -0.640 55.328 56.100 -0.221 0.000 0.871 275 R CB 0.969 31.184 30.300 -0.142 0.000 1.170 275 R HN 0.814 nan 8.270 nan 0.000 0.446 276 H N 1.566 120.639 119.070 0.005 0.000 2.974 276 H HA 0.327 4.919 4.556 0.061 0.000 0.366 276 H C -0.850 174.484 175.328 0.010 0.000 1.155 276 H CA -0.897 55.156 56.048 0.007 0.000 1.186 276 H CB 2.385 32.155 29.762 0.014 0.000 1.799 276 H HN 0.599 nan 8.280 nan 0.000 0.541 277 S N 1.249 117.018 115.700 0.114 0.000 2.610 277 S HA 0.192 4.698 4.470 0.060 0.000 0.273 277 S C 0.563 175.193 174.600 0.050 0.000 1.274 277 S CA -0.724 57.513 58.200 0.062 0.000 1.023 277 S CB 1.300 64.516 63.200 0.026 0.000 0.962 277 S HN 0.494 nan 8.310 nan 0.000 0.523 278 R N 1.710 122.224 120.500 0.024 0.000 2.623 278 R HA 0.089 4.465 4.340 0.060 0.000 0.271 278 R C -0.286 175.975 176.300 -0.065 0.000 1.043 278 R CA 0.156 56.243 56.100 -0.021 0.000 1.083 278 R CB 0.316 30.595 30.300 -0.036 0.000 0.974 278 R HN 0.477 nan 8.270 nan 0.000 0.436 279 K N 6.002 126.338 120.400 -0.106 0.000 2.263 279 K HA 0.342 4.698 4.320 0.060 0.000 0.272 279 K C -2.331 174.143 176.600 -0.211 0.000 1.033 279 K CA -2.198 54.007 56.287 -0.136 0.000 0.884 279 K CB 1.354 33.781 32.500 -0.122 0.000 1.107 279 K HN 0.421 nan 8.250 nan 0.000 0.460 280 P HA -0.003 nan 4.420 nan 0.000 0.269 280 P C -0.390 176.897 177.300 -0.022 0.000 1.215 280 P CA -0.162 62.843 63.100 -0.159 0.000 0.780 280 P CB 0.380 32.053 31.700 -0.045 0.000 0.898 281 W N 0.814 122.240 121.300 0.210 0.000 2.519 281 W HA -0.024 4.675 4.660 0.065 0.000 0.266 281 W C 1.519 178.212 176.519 0.290 0.000 1.253 281 W CA -0.068 57.462 57.345 0.307 0.000 1.274 281 W CB -0.642 28.955 29.460 0.230 0.000 1.114 281 W HN 0.253 nan 8.180 nan 0.000 0.596 282 L N 0.666 122.105 121.223 0.359 0.000 2.376 282 L HA -0.071 4.305 4.340 0.060 0.000 0.219 282 L C 1.945 178.893 176.870 0.130 0.000 1.133 282 L CA 1.498 56.496 54.840 0.263 0.000 0.816 282 L CB -0.730 41.436 42.059 0.178 0.000 0.933 282 L HN -0.110 nan 8.230 nan 0.000 0.449 283 K N -1.500 118.895 120.400 -0.008 0.000 2.442 283 K HA -0.079 4.277 4.320 0.060 0.000 0.198 283 K C 1.557 177.939 176.600 -0.363 0.000 1.042 283 K CA 0.963 57.123 56.287 -0.213 0.000 0.958 283 K CB -0.101 32.189 32.500 -0.351 0.000 0.766 283 K HN 0.173 nan 8.250 nan 0.000 0.474 284 F N 0.371 120.242 119.950 -0.130 0.000 2.615 284 F HA 0.104 4.668 4.527 0.062 0.000 0.297 284 F C 1.159 176.932 175.800 -0.045 0.000 1.124 284 F CA -0.038 57.806 58.000 -0.261 0.000 1.451 284 F CB -0.091 38.380 39.000 -0.882 0.000 1.103 284 F HN -0.011 nan 8.300 nan 0.000 0.569 285 M N 2.107 121.857 119.600 0.250 0.000 2.248 285 M HA 0.092 4.608 4.480 0.060 0.000 0.345 285 M C -0.310 176.089 176.300 0.164 0.000 1.243 285 M CA 0.370 55.843 55.300 0.288 0.000 1.090 285 M CB 0.243 32.988 32.600 0.242 0.000 1.683 285 M HN 0.351 nan 8.290 nan 0.000 0.450 286 N N 3.003 121.801 118.700 0.164 0.000 3.364 286 N HA 0.461 5.237 4.740 0.060 0.000 0.294 286 N C -0.408 175.167 175.510 0.108 0.000 1.562 286 N CA -0.249 52.865 53.050 0.108 0.000 0.862 286 N CB 0.505 39.044 38.487 0.087 0.000 1.691 286 N HN 0.468 nan 8.380 nan 0.000 0.572 287 A N -1.053 121.815 122.820 0.079 0.000 2.178 287 A HA -0.071 4.285 4.320 0.060 0.000 0.218 287 A C 0.396 178.032 177.584 0.087 0.000 1.157 287 A CA 1.482 53.561 52.037 0.070 0.000 0.689 287 A CB -0.832 18.193 19.000 0.041 0.000 0.787 287 A HN 0.685 nan 8.150 nan 0.000 0.465 288 D N -0.766 119.699 120.400 0.108 0.000 2.363 288 D HA -0.017 4.659 4.640 0.060 0.000 0.214 288 D C 0.367 176.803 176.300 0.228 0.000 1.093 288 D CA 0.597 54.675 54.000 0.129 0.000 0.837 288 D CB -0.073 40.786 40.800 0.099 0.000 0.948 288 D HN 0.694 nan 8.370 nan 0.000 0.507 289 N N -0.230 118.601 118.700 0.218 0.000 2.082 289 N HA -0.104 4.672 4.740 0.060 0.000 0.228 289 N C 1.273 176.845 175.510 0.105 0.000 1.341 289 N CA -0.148 52.984 53.050 0.137 0.000 0.873 289 N CB -0.274 38.287 38.487 0.124 0.000 1.137 289 N HN -0.007 nan 8.380 nan 0.000 0.505 290 Q N 0.991 120.914 119.800 0.205 0.000 2.226 290 Q HA -0.212 4.165 4.340 0.060 0.000 0.204 290 Q C 1.030 177.118 176.000 0.147 0.000 0.975 290 Q CA 1.851 57.743 55.803 0.149 0.000 0.866 290 Q CB -0.355 28.461 28.738 0.130 0.000 0.915 290 Q HN 0.855 nan 8.270 nan 0.000 0.440 291 H N -2.207 116.868 119.070 0.009 0.000 2.556 291 H HA 0.126 4.720 4.556 0.062 0.000 0.268 291 H C 1.213 176.533 175.328 -0.013 0.000 0.996 291 H CA 0.454 56.504 56.048 0.003 0.000 1.157 291 H CB 0.191 29.957 29.762 0.007 0.000 1.355 291 H HN 0.249 nan 8.280 nan 0.000 0.597 292 L N 0.209 121.231 121.223 -0.335 0.000 2.749 292 L HA 0.251 4.627 4.340 0.060 0.000 0.242 292 L C -0.131 176.588 176.870 -0.252 0.000 1.103 292 L CA -0.274 54.364 54.840 -0.337 0.000 0.906 292 L CB 1.096 42.864 42.059 -0.485 0.000 1.228 292 L HN 0.059 nan 8.230 nan 0.000 0.517 293 V N 1.522 121.318 119.914 -0.196 0.000 2.408 293 V HA 0.303 4.459 4.120 0.060 0.000 0.267 293 V C 0.325 176.384 176.094 -0.058 0.000 1.047 293 V CA -0.254 61.941 62.300 -0.175 0.000 0.937 293 V CB 0.853 32.627 31.823 -0.082 0.000 0.999 293 V HN 0.359 nan 8.190 nan 0.000 0.472 294 S N 4.766 120.436 115.700 -0.050 0.000 2.599 294 S HA 0.627 5.133 4.470 0.060 0.000 0.294 294 S C -2.213 172.398 174.600 0.019 0.000 1.094 294 S CA -1.671 56.536 58.200 0.011 0.000 0.931 294 S CB 2.304 65.530 63.200 0.045 0.000 1.093 294 S HN 0.365 nan 8.310 nan 0.000 0.488 295 P HA -0.052 nan 4.420 nan 0.000 0.219 295 P C 1.117 178.457 177.300 0.066 0.000 1.146 295 P CA 1.042 64.179 63.100 0.061 0.000 0.808 295 P CB 0.140 31.880 31.700 0.067 0.000 0.779 296 E N -0.652 119.602 120.200 0.089 0.000 2.112 296 E HA -0.024 4.362 4.350 0.060 0.000 0.190 296 E C 2.071 178.648 176.600 -0.037 0.000 0.979 296 E CA 0.993 57.486 56.400 0.154 0.000 0.814 296 E CB -0.663 29.184 29.700 0.245 0.000 0.762 296 E HN 0.145 nan 8.360 nan 0.000 0.460 297 A N 1.556 124.289 122.820 -0.144 0.000 1.883 297 A HA -0.183 4.173 4.320 0.060 0.000 0.217 297 A C 2.106 179.510 177.584 -0.299 0.000 1.186 297 A CA 1.263 53.025 52.037 -0.458 0.000 0.624 297 A CB -0.406 18.413 19.000 -0.301 0.000 0.822 297 A HN 0.104 nan 8.150 nan 0.000 0.444 298 I N 0.336 120.792 120.570 -0.190 0.000 2.315 298 I HA -0.156 4.050 4.170 0.060 0.000 0.248 298 I C 1.994 178.017 176.117 -0.157 0.000 1.117 298 I CA 1.556 62.750 61.300 -0.177 0.000 1.404 298 I CB -1.250 36.757 38.000 0.011 0.000 1.071 298 I HN 0.458 nan 8.210 nan 0.000 0.419 299 D N 0.038 120.416 120.400 -0.037 0.000 2.117 299 D HA -0.270 4.406 4.640 0.060 0.000 0.197 299 D C 2.190 178.467 176.300 -0.038 0.000 0.987 299 D CA 0.992 55.026 54.000 0.056 0.000 0.829 299 D CB -0.114 40.817 40.800 0.219 0.000 0.961 299 D HN 0.205 nan 8.370 nan 0.000 0.460 300 F N 0.611 120.282 119.950 -0.464 0.000 2.102 300 F HA -0.073 4.482 4.527 0.047 0.000 0.298 300 F C 1.861 177.354 175.800 -0.510 0.000 1.105 300 F CA 0.892 58.438 58.000 -0.756 0.000 1.239 300 F CB -0.751 37.501 39.000 -1.248 0.000 0.991 300 F HN 0.086 nan 8.300 nan 0.000 0.474 301 L N 1.155 121.984 121.223 -0.657 0.000 1.970 301 L HA -0.235 4.141 4.340 0.060 0.000 0.212 301 L C 2.089 178.556 176.870 -0.673 0.000 1.071 301 L CA 2.610 57.011 54.840 -0.731 0.000 0.751 301 L CB -1.588 40.030 42.059 -0.734 0.000 0.889 301 L HN 0.294 nan 8.230 nan 0.000 0.432 302 D N -0.581 119.505 120.400 -0.523 0.000 2.172 302 D HA -0.260 4.416 4.640 0.060 0.000 0.196 302 D C 1.902 178.163 176.300 -0.064 0.000 0.999 302 D CA 1.658 55.582 54.000 -0.126 0.000 0.856 302 D CB -0.040 40.829 40.800 0.115 0.000 0.934 302 D HN 0.434 nan 8.370 nan 0.000 0.453 303 K N -0.936 119.365 120.400 -0.165 0.000 2.444 303 K HA 0.142 4.498 4.320 0.060 0.000 0.193 303 K C 1.607 178.119 176.600 -0.146 0.000 1.024 303 K CA -0.011 56.225 56.287 -0.084 0.000 1.077 303 K CB 0.445 32.937 32.500 -0.014 0.000 0.833 303 K HN 0.253 nan 8.250 nan 0.000 0.517 304 L N 0.122 121.162 121.223 -0.304 0.000 2.286 304 L HA 0.095 4.471 4.340 0.060 0.000 0.203 304 L C 0.694 177.493 176.870 -0.118 0.000 1.068 304 L CA 0.247 54.926 54.840 -0.269 0.000 0.811 304 L CB 0.162 41.925 42.059 -0.494 0.000 0.989 304 L HN 0.054 nan 8.230 nan 0.000 0.467 305 L N 2.598 123.714 121.223 -0.179 0.000 2.387 305 L HA 0.218 4.594 4.340 0.060 0.000 0.267 305 L C -0.308 176.701 176.870 0.232 0.000 1.197 305 L CA 0.030 54.810 54.840 -0.100 0.000 1.070 305 L CB -0.417 41.500 42.059 -0.236 0.000 1.349 305 L HN 0.181 nan 8.230 nan 0.000 0.422 306 R N 0.986 121.689 120.500 0.338 0.000 2.750 306 R HA 0.249 4.625 4.340 0.060 0.000 0.281 306 R C 0.035 176.384 176.300 0.081 0.000 0.972 306 R CA -0.816 55.397 56.100 0.187 0.000 0.912 306 R CB 1.464 31.849 30.300 0.143 0.000 1.187 306 R HN 0.176 nan 8.270 nan 0.000 0.464 307 Y N 0.347 120.609 120.300 -0.064 0.000 2.145 307 Y HA -0.174 4.412 4.550 0.061 0.000 0.286 307 Y C 1.184 176.733 175.900 -0.586 0.000 1.145 307 Y CA 1.399 59.194 58.100 -0.508 0.000 1.148 307 Y CB 0.010 38.092 38.460 -0.629 0.000 0.981 307 Y HN 0.481 nan 8.280 nan 0.000 0.507 308 D N 0.313 120.699 120.400 -0.022 0.000 2.344 308 D HA -0.050 4.627 4.640 0.060 0.000 0.253 308 D C 1.306 177.668 176.300 0.103 0.000 1.255 308 D CA -0.005 54.101 54.000 0.178 0.000 0.894 308 D CB 0.104 41.089 40.800 0.309 0.000 1.067 308 D HN 0.429 nan 8.370 nan 0.000 0.492 309 H N 2.964 122.102 119.070 0.113 0.000 2.426 309 H HA -0.178 4.414 4.556 0.059 0.000 0.298 309 H C 0.821 176.217 175.328 0.112 0.000 1.107 309 H CA 1.066 57.160 56.048 0.077 0.000 1.298 309 H CB -0.142 29.639 29.762 0.031 0.000 1.377 309 H HN 0.546 nan 8.280 nan 0.000 0.519 310 Q N 0.378 120.058 119.800 -0.201 0.000 2.436 310 Q HA -0.036 4.340 4.340 0.060 0.000 0.209 310 Q C 1.697 177.716 176.000 0.032 0.000 0.965 310 Q CA 0.566 56.336 55.803 -0.054 0.000 0.910 310 Q CB 0.252 28.955 28.738 -0.059 0.000 0.980 310 Q HN 0.644 nan 8.270 nan 0.000 0.491 311 E N 0.168 120.402 120.200 0.057 0.000 2.452 311 E HA 0.034 4.420 4.350 0.060 0.000 0.197 311 E C -0.124 176.525 176.600 0.081 0.000 1.022 311 E CA -0.211 56.234 56.400 0.075 0.000 0.890 311 E CB 0.583 30.339 29.700 0.094 0.000 0.918 311 E HN 0.191 nan 8.360 nan 0.000 0.496 312 R N 0.718 121.274 120.500 0.093 0.000 2.641 312 R HA 0.193 4.569 4.340 0.060 0.000 0.269 312 R C 0.201 176.544 176.300 0.071 0.000 1.074 312 R CA -0.290 55.863 56.100 0.087 0.000 1.133 312 R CB 0.642 31.013 30.300 0.119 0.000 1.029 312 R HN 0.053 nan 8.270 nan 0.000 0.488 313 L N 1.798 123.053 121.223 0.054 0.000 2.543 313 L HA -0.030 4.346 4.340 0.060 0.000 0.285 313 L C 1.225 178.143 176.870 0.080 0.000 1.236 313 L CA 0.202 55.086 54.840 0.073 0.000 0.871 313 L CB 0.003 42.117 42.059 0.090 0.000 1.121 313 L HN 0.780 nan 8.230 nan 0.000 0.501 314 T N -0.342 114.257 114.554 0.076 0.000 2.788 314 T HA 0.305 4.691 4.350 0.060 0.000 0.287 314 T C 1.198 175.959 174.700 0.103 0.000 1.007 314 T CA -0.249 61.900 62.100 0.082 0.000 1.005 314 T CB 1.323 70.209 68.868 0.031 0.000 1.012 314 T HN 0.647 nan 8.240 nan 0.000 0.530 315 A N 0.608 123.508 122.820 0.133 0.000 1.940 315 A HA 0.003 4.359 4.320 0.060 0.000 0.219 315 A C 2.167 179.770 177.584 0.033 0.000 1.176 315 A CA 1.588 53.672 52.037 0.078 0.000 0.631 315 A CB -1.030 18.009 19.000 0.064 0.000 0.814 315 A HN 0.823 nan 8.150 nan 0.000 0.446 316 L N 0.134 121.389 121.223 0.054 0.000 2.027 316 L HA -0.141 4.235 4.340 0.060 0.000 0.206 316 L C 2.242 179.136 176.870 0.041 0.000 1.074 316 L CA 2.424 57.284 54.840 0.033 0.000 0.745 316 L CB -0.666 41.420 42.059 0.044 0.000 0.898 316 L HN 0.524 nan 8.230 nan 0.000 0.433 317 E N -0.386 119.849 120.200 0.059 0.000 2.118 317 E HA -0.244 4.142 4.350 0.060 0.000 0.195 317 E C 2.129 178.817 176.600 0.147 0.000 0.992 317 E CA 1.154 57.608 56.400 0.090 0.000 0.804 317 E CB -0.346 29.408 29.700 0.091 0.000 0.741 317 E HN 0.663 nan 8.360 nan 0.000 0.458 318 A N 1.139 124.058 122.820 0.165 0.000 1.930 318 A HA -0.145 4.212 4.320 0.060 0.000 0.217 318 A C 2.118 179.802 177.584 0.167 0.000 1.175 318 A CA 1.145 53.354 52.037 0.286 0.000 0.627 318 A CB -0.438 18.767 19.000 0.342 0.000 0.815 318 A HN 0.141 nan 8.150 nan 0.000 0.443 319 M N 0.260 119.857 119.600 -0.005 0.000 2.446 319 M HA -0.104 4.412 4.480 0.060 0.000 0.263 319 M C 1.747 178.144 176.300 0.162 0.000 1.066 319 M CA 1.640 56.900 55.300 -0.067 0.000 1.087 319 M CB -0.403 32.082 32.600 -0.192 0.000 1.406 319 M HN 0.657 nan 8.290 nan 0.000 0.459 320 T N -4.068 110.584 114.554 0.163 0.000 3.069 320 T HA 0.036 4.422 4.350 0.060 0.000 0.252 320 T C 0.591 175.404 174.700 0.189 0.000 1.053 320 T CA -0.328 61.865 62.100 0.155 0.000 0.964 320 T CB -0.311 68.615 68.868 0.098 0.000 1.005 320 T HN 0.296 nan 8.240 nan 0.000 0.532 321 H N 2.844 122.021 119.070 0.178 0.000 2.815 321 H HA 0.155 4.738 4.556 0.045 0.000 0.350 321 H C -1.953 173.427 175.328 0.087 0.000 1.080 321 H CA -1.511 54.620 56.048 0.138 0.000 1.433 321 H CB 1.646 31.494 29.762 0.142 0.000 1.432 321 H HN -0.021 nan 8.280 nan 0.000 0.592 322 P HA -0.151 nan 4.420 nan 0.000 0.228 322 P C 1.103 178.459 177.300 0.094 0.000 1.151 322 P CA 0.780 63.873 63.100 -0.013 0.000 0.770 322 P CB -0.272 31.361 31.700 -0.111 0.000 0.786 323 Y N 0.124 120.511 120.300 0.145 0.000 2.193 323 Y HA -0.194 4.385 4.550 0.049 0.000 0.285 323 Y C 1.311 176.926 175.900 -0.475 0.000 1.166 323 Y CA 1.536 59.459 58.100 -0.294 0.000 1.181 323 Y CB -0.937 37.067 38.460 -0.759 0.000 0.976 323 Y HN -0.122 nan 8.280 nan 0.000 0.520 324 F N 0.738 120.552 119.950 -0.227 0.000 2.664 324 F HA 0.098 4.652 4.527 0.046 0.000 0.301 324 F C 2.269 177.881 175.800 -0.313 0.000 1.126 324 F CA 0.280 58.046 58.000 -0.391 0.000 1.373 324 F CB -0.644 38.145 39.000 -0.352 0.000 1.042 324 F HN 0.207 nan 8.300 nan 0.000 0.535 325 Q N 1.090 120.843 119.800 -0.079 0.000 2.084 325 Q HA -0.277 4.099 4.340 0.060 0.000 0.202 325 Q C 1.985 177.944 176.000 -0.069 0.000 0.978 325 Q CA 1.952 57.719 55.803 -0.059 0.000 0.844 325 Q CB -0.314 28.400 28.738 -0.040 0.000 0.898 325 Q HN 0.583 nan 8.270 nan 0.000 0.426 326 Q N 0.070 119.840 119.800 -0.050 0.000 2.050 326 Q HA -0.122 4.254 4.340 0.060 0.000 0.202 326 Q C 2.221 178.245 176.000 0.041 0.000 0.980 326 Q CA 1.864 57.678 55.803 0.017 0.000 0.840 326 Q CB 0.072 28.873 28.738 0.105 0.000 0.898 326 Q HN 0.342 nan 8.270 nan 0.000 0.424 327 V N 1.190 121.094 119.914 -0.017 0.000 2.332 327 V HA -0.312 3.845 4.120 0.060 0.000 0.248 327 V C 2.405 178.362 176.094 -0.229 0.000 1.055 327 V CA 2.233 64.462 62.300 -0.118 0.000 1.038 327 V CB -0.640 30.952 31.823 -0.385 0.000 0.651 327 V HN 0.368 nan 8.190 nan 0.000 0.450 328 R N -0.046 120.266 120.500 -0.313 0.000 2.075 328 R HA -0.086 4.291 4.340 0.060 0.000 0.232 328 R C 2.499 178.746 176.300 -0.090 0.000 1.126 328 R CA 1.421 57.383 56.100 -0.230 0.000 0.963 328 R CB -0.651 29.542 30.300 -0.177 0.000 0.858 328 R HN 0.538 nan 8.270 nan 0.000 0.435 329 A N 1.573 124.355 122.820 -0.064 0.000 1.883 329 A HA -0.163 4.193 4.320 0.060 0.000 0.217 329 A C 2.416 179.985 177.584 -0.024 0.000 1.186 329 A CA 1.857 53.872 52.037 -0.036 0.000 0.624 329 A CB -0.760 18.219 19.000 -0.034 0.000 0.822 329 A HN 0.404 nan 8.150 nan 0.000 0.444 330 A N -0.549 122.263 122.820 -0.015 0.000 2.024 330 A HA -0.097 4.259 4.320 0.060 0.000 0.220 330 A C 1.315 178.903 177.584 0.007 0.000 1.164 330 A CA 1.289 53.325 52.037 -0.001 0.000 0.643 330 A CB -0.317 18.701 19.000 0.031 0.000 0.806 330 A HN 0.686 nan 8.150 nan 0.000 0.451 331 E N 0.000 120.203 120.200 0.005 0.000 2.725 331 E HA 0.000 4.386 4.350 0.060 0.000 0.291 331 E CA 0.000 56.411 56.400 0.019 0.000 0.976 331 E CB 0.000 29.716 29.700 0.027 0.000 0.812 331 E HN 0.000 nan 8.360 nan 0.000 0.440