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 2qv7_1_A DATA FIRST_RESID -3 DATA SEQUENCE GSHXXRKRAR IIYNPTSGKE QFKRELPDAL IKLEKAGYET SAYATEKIGD DATA SEQUENCE ATLEAERAXH ENYDVLIAAG GDGTLNEVVN GIAEKPNRPK LGVIPXGTVN DATA SEQUENCE DFGRALHIPN DIXGALDVII EGHSTKVDIG KXNNRYFINL AAGGQLTQXX DATA SEQUENCE XXXXXXXXXX XGPFAYYIKG FEXLPQXKAV DLRIEYDGNV FQGEALLFFL DATA SEQUENCE GLTNSXAGFE KLVPDAKLDD GYFTLIIVEK SNLAELGHIX TLASRGEHTK DATA SEQUENCE HPKVIYEKAK AINISSFTDL QLNVDGEYGG KLPANFLNLE RHIDVFAPND DATA SEQUENCE IVNEELINND HVDDNL 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 -3 G HA2 0.000 nan 3.960 nan 0.000 0.244 -3 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 -3 G C 0.000 174.897 174.900 -0.005 0.000 0.946 -3 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 -2 S N 0.133 115.828 115.700 -0.008 0.000 2.524 -2 S HA 0.729 5.199 4.470 -0.000 0.000 0.227 -2 S C -0.183 174.407 174.600 -0.017 0.000 1.304 -2 S CA 0.751 58.943 58.200 -0.014 0.000 1.185 -2 S CB -0.477 62.715 63.200 -0.014 0.000 1.104 -2 S HN 1.410 nan 8.310 nan 0.000 0.475 3 K N 2.299 122.601 120.400 -0.162 0.000 2.306 3 K HA 0.632 4.952 4.320 -0.000 0.000 0.236 3 K C -0.745 175.901 176.600 0.076 0.000 1.013 3 K CA -1.098 55.117 56.287 -0.119 0.000 0.857 3 K CB 1.888 34.155 32.500 -0.388 0.000 1.214 3 K HN 0.393 nan 8.250 nan 0.000 0.449 4 R N 0.406 121.044 120.500 0.229 0.000 2.437 4 R HA 0.570 4.910 4.340 -0.000 0.000 0.310 4 R C -1.265 175.353 176.300 0.531 0.000 0.955 4 R CA -0.655 55.657 56.100 0.352 0.000 0.851 4 R CB 1.952 32.383 30.300 0.217 0.000 1.161 4 R HN 0.613 nan 8.270 nan 0.000 0.446 5 A N 2.601 125.687 122.820 0.443 0.000 2.365 5 A HA 0.710 5.029 4.320 -0.000 0.000 0.318 5 A C -0.983 176.585 177.584 -0.026 0.000 1.091 5 A CA -0.715 51.432 52.037 0.182 0.000 0.763 5 A CB 1.507 20.495 19.000 -0.020 0.000 1.248 5 A HN 0.604 nan 8.150 nan 0.000 0.442 6 R N 1.901 122.209 120.500 -0.319 0.000 2.439 6 R HA 0.632 4.972 4.340 -0.000 0.000 0.310 6 R C -1.586 174.605 176.300 -0.181 0.000 0.955 6 R CA -0.382 55.453 56.100 -0.441 0.000 0.853 6 R CB 0.620 30.279 30.300 -1.067 0.000 1.171 6 R HN 0.646 nan 8.270 nan 0.000 0.449 7 I N 6.128 126.679 120.570 -0.031 0.000 2.325 7 I HA 0.326 4.495 4.170 -0.000 0.000 0.291 7 I C -0.047 176.155 176.117 0.141 0.000 1.019 7 I CA -0.439 60.899 61.300 0.064 0.000 1.302 7 I CB 1.158 39.256 38.000 0.164 0.000 1.401 7 I HN 0.494 nan 8.210 nan 0.000 0.485 8 I N 8.051 128.675 120.570 0.091 0.000 2.354 8 I HA 0.267 4.437 4.170 -0.000 0.000 0.286 8 I C -0.793 175.389 176.117 0.109 0.000 1.007 8 I CA -0.732 60.645 61.300 0.127 0.000 1.167 8 I CB 0.614 38.651 38.000 0.062 0.000 1.320 8 I HN 0.484 nan 8.210 nan 0.000 0.458 9 Y N 4.312 124.604 120.300 -0.013 0.000 2.462 9 Y HA 0.578 5.128 4.550 -0.000 0.000 0.346 9 Y C -0.661 175.212 175.900 -0.045 0.000 0.976 9 Y CA -1.292 56.749 58.100 -0.098 0.000 1.044 9 Y CB 1.114 39.509 38.460 -0.109 0.000 1.230 9 Y HN 0.439 nan 8.280 nan 0.000 0.455 10 N N 5.426 124.138 118.700 0.021 0.000 2.462 10 N HA 0.316 5.056 4.740 -0.000 0.000 0.242 10 N C -1.981 173.600 175.510 0.119 0.000 1.010 10 N CA -2.877 50.164 53.050 -0.015 0.000 0.939 10 N CB 1.294 39.776 38.487 -0.009 0.000 1.127 10 N HN 0.560 nan 8.380 nan 0.000 0.509 11 P HA -0.047 nan 4.420 nan 0.000 0.230 11 P C 0.584 177.956 177.300 0.119 0.000 1.158 11 P CA 1.006 64.237 63.100 0.218 0.000 0.769 11 P CB 0.099 31.888 31.700 0.149 0.000 0.807 12 T N -4.929 109.661 114.554 0.061 0.000 3.086 12 T HA 0.126 4.476 4.350 -0.000 0.000 0.250 12 T C 0.871 175.593 174.700 0.036 0.000 1.074 12 T CA -0.277 61.847 62.100 0.040 0.000 0.988 12 T CB -0.594 68.284 68.868 0.017 0.000 0.988 12 T HN -0.038 nan 8.240 nan 0.000 0.530 13 S N 0.668 116.396 115.700 0.047 0.000 2.549 13 S HA 0.491 4.961 4.470 -0.000 0.000 0.283 13 S C 1.557 176.175 174.600 0.030 0.000 1.320 13 S CA 0.482 58.699 58.200 0.029 0.000 1.058 13 S CB -0.487 62.726 63.200 0.022 0.000 0.882 13 S HN 1.051 nan 8.310 nan 0.000 0.498 14 G N 5.166 113.971 108.800 0.010 0.000 2.634 14 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.318 14 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.318 14 G C 0.620 175.529 174.900 0.015 0.000 1.207 14 G CA 0.827 45.931 45.100 0.006 0.000 0.987 14 G HN 0.757 nan 8.290 nan 0.000 0.547 15 K N 1.941 122.355 120.400 0.023 0.000 2.487 15 K HA 0.238 4.558 4.320 -0.000 0.000 0.192 15 K C 0.640 177.261 176.600 0.035 0.000 1.027 15 K CA 0.735 57.037 56.287 0.024 0.000 1.054 15 K CB 0.090 32.603 32.500 0.021 0.000 0.824 15 K HN 0.682 nan 8.250 nan 0.000 0.510 16 E N -0.035 120.196 120.200 0.052 0.000 2.513 16 E HA -0.283 4.067 4.350 -0.000 0.000 0.257 16 E C 0.298 176.941 176.600 0.072 0.000 1.098 16 E CA 0.316 56.758 56.400 0.069 0.000 0.752 16 E CB -1.474 28.256 29.700 0.050 0.000 1.324 16 E HN 0.442 nan 8.360 nan 0.000 0.403 17 Q N -0.889 118.960 119.800 0.081 0.000 2.339 17 Q HA 0.045 4.385 4.340 -0.000 0.000 0.205 17 Q C 1.717 177.748 176.000 0.051 0.000 0.925 17 Q CA 0.508 56.343 55.803 0.053 0.000 0.898 17 Q CB 0.014 28.778 28.738 0.044 0.000 1.013 17 Q HN 0.417 nan 8.270 nan 0.000 0.504 18 F N 2.440 122.368 119.950 -0.036 0.000 2.126 18 F HA -0.235 4.292 4.527 -0.000 0.000 0.299 18 F C 2.207 177.901 175.800 -0.176 0.000 1.096 18 F CA 1.600 59.544 58.000 -0.093 0.000 1.255 18 F CB 0.060 39.010 39.000 -0.084 0.000 0.997 18 F HN -0.143 nan 8.300 nan 0.000 0.479 19 K N 0.211 120.550 120.400 -0.102 0.000 2.074 19 K HA -0.235 4.084 4.320 -0.000 0.000 0.209 19 K C 2.268 178.695 176.600 -0.289 0.000 1.048 19 K CA 1.802 57.957 56.287 -0.219 0.000 0.926 19 K CB -0.193 32.354 32.500 0.078 0.000 0.713 19 K HN 0.267 nan 8.250 nan 0.000 0.444 20 R N 0.074 120.458 120.500 -0.194 0.000 2.189 20 R HA -0.050 4.290 4.340 -0.000 0.000 0.223 20 R C 1.636 177.795 176.300 -0.236 0.000 1.092 20 R CA 0.854 56.853 56.100 -0.168 0.000 0.989 20 R CB 0.094 30.335 30.300 -0.097 0.000 0.876 20 R HN 0.257 nan 8.270 nan 0.000 0.457 21 E N 0.461 120.444 120.200 -0.362 0.000 2.474 21 E HA -0.062 4.288 4.350 -0.000 0.000 0.194 21 E C 1.688 177.959 176.600 -0.548 0.000 1.041 21 E CA 0.066 56.230 56.400 -0.393 0.000 0.874 21 E CB 0.201 29.683 29.700 -0.362 0.000 0.914 21 E HN 0.135 nan 8.360 nan 0.000 0.498 22 L N 2.177 122.967 121.223 -0.722 0.000 2.013 22 L HA -0.128 4.212 4.340 -0.000 0.000 0.212 22 L C -0.946 175.730 176.870 -0.323 0.000 1.073 22 L CA 2.198 56.636 54.840 -0.670 0.000 0.753 22 L CB -1.257 40.428 42.059 -0.624 0.000 0.890 22 L HN 0.001 nan 8.230 nan 0.000 0.432 23 P HA -0.120 nan 4.420 nan 0.000 0.218 23 P C 0.928 178.161 177.300 -0.111 0.000 1.148 23 P CA 1.560 64.581 63.100 -0.131 0.000 0.822 23 P CB -0.058 31.580 31.700 -0.102 0.000 0.784 24 D N -1.153 119.165 120.400 -0.135 0.000 2.194 24 D HA 0.010 4.650 4.640 -0.000 0.000 0.204 24 D C 1.971 178.217 176.300 -0.090 0.000 0.964 24 D CA 0.979 54.919 54.000 -0.099 0.000 0.846 24 D CB -0.414 40.327 40.800 -0.097 0.000 0.962 24 D HN 0.037 nan 8.370 nan 0.000 0.490 25 A N 0.756 123.496 122.820 -0.135 0.000 1.930 25 A HA -0.088 4.232 4.320 -0.000 0.000 0.217 25 A C 2.338 179.896 177.584 -0.042 0.000 1.175 25 A CA 0.734 52.719 52.037 -0.087 0.000 0.627 25 A CB -0.619 18.308 19.000 -0.121 0.000 0.815 25 A HN 0.180 nan 8.150 nan 0.000 0.443 26 L N -0.653 120.538 121.223 -0.053 0.000 2.056 26 L HA -0.168 4.171 4.340 -0.000 0.000 0.207 26 L C 2.484 179.356 176.870 0.003 0.000 1.078 26 L CA 1.206 56.039 54.840 -0.011 0.000 0.749 26 L CB -0.575 41.476 42.059 -0.013 0.000 0.901 26 L HN 0.363 nan 8.230 nan 0.000 0.433 27 I N 0.073 120.635 120.570 -0.013 0.000 2.127 27 I HA -0.366 3.804 4.170 -0.000 0.000 0.241 27 I C 2.750 178.872 176.117 0.009 0.000 1.075 27 I CA 1.571 62.870 61.300 -0.003 0.000 1.334 27 I CB -0.307 37.684 38.000 -0.015 0.000 1.040 27 I HN 0.249 nan 8.210 nan 0.000 0.405 28 K N 1.055 121.456 120.400 0.001 0.000 2.057 28 K HA -0.177 4.143 4.320 -0.000 0.000 0.207 28 K C 2.163 178.783 176.600 0.034 0.000 1.049 28 K CA 1.427 57.720 56.287 0.010 0.000 0.931 28 K CB -0.065 32.434 32.500 -0.002 0.000 0.714 28 K HN 0.239 nan 8.250 nan 0.000 0.440 29 L N 0.790 122.036 121.223 0.038 0.000 2.109 29 L HA -0.137 4.203 4.340 -0.000 0.000 0.207 29 L C 2.453 179.415 176.870 0.153 0.000 1.086 29 L CA 0.958 55.848 54.840 0.084 0.000 0.760 29 L CB -0.280 41.794 42.059 0.025 0.000 0.910 29 L HN 0.197 nan 8.230 nan 0.000 0.437 30 E N 0.470 120.730 120.200 0.099 0.000 2.110 30 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 30 E C 2.118 178.756 176.600 0.062 0.000 0.988 30 E CA 1.085 57.537 56.400 0.087 0.000 0.804 30 E CB -0.058 29.676 29.700 0.058 0.000 0.745 30 E HN 0.473 nan 8.360 nan 0.000 0.458 31 K N 0.395 120.824 120.400 0.049 0.000 2.211 31 K HA -0.021 4.299 4.320 -0.000 0.000 0.203 31 K C 1.869 178.490 176.600 0.036 0.000 1.050 31 K CA 0.926 57.233 56.287 0.033 0.000 0.945 31 K CB 0.028 32.542 32.500 0.023 0.000 0.732 31 K HN -0.006 nan 8.250 nan 0.000 0.451 32 A N 0.245 123.105 122.820 0.066 0.000 2.238 32 A HA 0.188 4.508 4.320 -0.000 0.000 0.208 32 A C 1.272 178.870 177.584 0.024 0.000 1.177 32 A CA 0.848 52.929 52.037 0.074 0.000 0.804 32 A CB -0.107 18.977 19.000 0.140 0.000 0.823 32 A HN 0.399 nan 8.150 nan 0.000 0.482 33 G N -2.572 106.233 108.800 0.009 0.000 2.148 33 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.203 33 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.203 33 G C -0.268 174.535 174.900 -0.162 0.000 0.993 33 G CA -0.046 44.997 45.100 -0.094 0.000 0.661 33 G HN 0.358 nan 8.290 nan 0.000 0.518 34 Y N 1.117 121.429 120.300 0.020 0.000 2.353 34 Y HA 0.483 5.033 4.550 -0.000 0.000 0.340 34 Y C 0.717 176.647 175.900 0.049 0.000 0.972 34 Y CA -0.819 57.304 58.100 0.038 0.000 1.157 34 Y CB 1.216 39.696 38.460 0.033 0.000 1.157 34 Y HN 0.245 nan 8.280 nan 0.000 0.495 35 E N 3.224 123.538 120.200 0.191 0.000 2.238 35 E HA 0.076 4.426 4.350 -0.000 0.000 0.264 35 E C -0.861 175.865 176.600 0.209 0.000 1.136 35 E CA 0.150 56.646 56.400 0.161 0.000 0.929 35 E CB 0.349 30.122 29.700 0.122 0.000 1.010 35 E HN 0.566 nan 8.360 nan 0.000 0.440 36 T N 3.466 118.120 114.554 0.166 0.000 2.792 36 T HA 0.340 4.689 4.350 -0.000 0.000 0.280 36 T C -0.468 174.307 174.700 0.125 0.000 0.990 36 T CA -0.783 61.403 62.100 0.143 0.000 0.960 36 T CB 1.419 70.347 68.868 0.100 0.000 0.939 36 T HN 0.468 nan 8.240 nan 0.000 0.439 37 S N 1.581 117.359 115.700 0.130 0.000 2.677 37 S HA 0.958 5.428 4.470 -0.000 0.000 0.304 37 S C -0.762 173.908 174.600 0.117 0.000 1.108 37 S CA -1.068 57.210 58.200 0.130 0.000 0.944 37 S CB 1.962 65.265 63.200 0.171 0.000 1.127 37 S HN 1.012 nan 8.310 nan 0.000 0.511 38 A N 0.474 123.393 122.820 0.165 0.000 2.498 38 A HA 0.772 5.092 4.320 -0.000 0.000 0.298 38 A C -1.908 175.848 177.584 0.287 0.000 1.075 38 A CA -0.690 51.495 52.037 0.247 0.000 0.714 38 A CB 1.324 20.511 19.000 0.311 0.000 1.299 38 A HN 1.175 nan 8.150 nan 0.000 0.407 39 Y N 1.113 121.491 120.300 0.130 0.000 2.406 39 Y HA 0.625 5.175 4.550 -0.000 0.000 0.340 39 Y C -0.220 175.525 175.900 -0.257 0.000 0.975 39 Y CA -0.500 57.592 58.100 -0.013 0.000 1.056 39 Y CB 1.738 40.178 38.460 -0.033 0.000 1.210 39 Y HN 1.021 nan 8.280 nan 0.000 0.448 40 A N 4.485 126.666 122.820 -1.065 0.000 2.260 40 A HA 0.532 4.852 4.320 -0.000 0.000 0.314 40 A C 0.051 176.968 177.584 -1.112 0.000 1.257 40 A CA -0.182 51.102 52.037 -1.256 0.000 0.871 40 A CB -0.110 18.337 19.000 -0.920 0.000 1.166 40 A HN 0.849 nan 8.150 nan 0.000 0.522 41 T N 0.254 114.407 114.554 -0.668 0.000 2.900 41 T HA 0.320 4.669 4.350 -0.000 0.000 0.307 41 T C 0.372 174.926 174.700 -0.243 0.000 1.065 41 T CA 0.173 62.091 62.100 -0.303 0.000 1.105 41 T CB 1.025 69.839 68.868 -0.089 0.000 0.979 41 T HN 0.674 nan 8.240 nan 0.000 0.544 42 E N 0.644 120.771 120.200 -0.122 0.000 2.453 42 E HA 0.183 4.533 4.350 -0.000 0.000 0.211 42 E C 0.270 176.851 176.600 -0.032 0.000 0.897 42 E CA -0.173 56.179 56.400 -0.080 0.000 1.063 42 E CB 0.534 30.196 29.700 -0.062 0.000 1.080 42 E HN 0.824 nan 8.360 nan 0.000 0.512 43 K N -0.039 120.355 120.400 -0.009 0.000 2.571 43 K HA 0.349 4.669 4.320 -0.000 0.000 0.289 43 K C -0.735 175.876 176.600 0.019 0.000 1.028 43 K CA -0.917 55.374 56.287 0.006 0.000 0.895 43 K CB 0.959 33.467 32.500 0.013 0.000 1.534 43 K HN -0.245 nan 8.250 nan 0.000 0.421 44 I N 1.409 121.992 120.570 0.021 0.000 2.906 44 I HA -0.034 4.136 4.170 -0.000 0.000 0.302 44 I C 1.398 177.535 176.117 0.034 0.000 1.220 44 I CA 2.042 63.359 61.300 0.029 0.000 1.441 44 I CB -0.920 37.099 38.000 0.032 0.000 1.336 44 I HN 1.122 nan 8.210 nan 0.000 0.565 45 G N 4.763 113.585 108.800 0.037 0.000 2.241 45 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.244 45 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.244 45 G C 0.767 175.693 174.900 0.044 0.000 0.998 45 G CA 0.359 45.482 45.100 0.038 0.000 0.621 45 G HN 0.528 nan 8.290 nan 0.000 0.519 46 D N 0.961 121.399 120.400 0.063 0.000 2.123 46 D HA 0.094 4.734 4.640 -0.000 0.000 0.196 46 D C 2.718 179.084 176.300 0.110 0.000 0.992 46 D CA 1.945 56.013 54.000 0.113 0.000 0.833 46 D CB -0.618 40.283 40.800 0.169 0.000 0.954 46 D HN 0.752 nan 8.370 nan 0.000 0.455 47 A N 0.010 122.884 122.820 0.091 0.000 1.933 47 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 47 A C 2.340 179.925 177.584 0.001 0.000 1.175 47 A CA 2.023 54.094 52.037 0.057 0.000 0.628 47 A CB -0.812 18.209 19.000 0.036 0.000 0.814 47 A HN 0.219 nan 8.150 nan 0.000 0.444 48 T N 0.546 115.106 114.554 0.009 0.000 2.737 48 T HA -0.078 4.272 4.350 -0.000 0.000 0.265 48 T C 1.817 176.507 174.700 -0.016 0.000 1.038 48 T CA 1.479 63.580 62.100 0.003 0.000 1.144 48 T CB -0.403 68.480 68.868 0.026 0.000 0.866 48 T HN 0.392 nan 8.240 nan 0.000 0.434 49 L N 0.746 121.957 121.223 -0.021 0.000 2.042 49 L HA -0.119 4.221 4.340 -0.000 0.000 0.210 49 L C 2.785 179.588 176.870 -0.112 0.000 1.076 49 L CA 1.368 56.182 54.840 -0.043 0.000 0.749 49 L CB -0.532 41.509 42.059 -0.031 0.000 0.893 49 L HN 0.239 nan 8.230 nan 0.000 0.432 50 E N 0.692 120.767 120.200 -0.209 0.000 2.072 50 E HA -0.182 4.167 4.350 -0.000 0.000 0.191 50 E C 2.143 178.642 176.600 -0.168 0.000 0.985 50 E CA 1.502 57.691 56.400 -0.352 0.000 0.801 50 E CB -0.135 29.173 29.700 -0.653 0.000 0.750 50 E HN 0.341 nan 8.360 nan 0.000 0.452 51 A N 0.634 123.394 122.820 -0.101 0.000 1.933 51 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 51 A C 2.060 179.630 177.584 -0.023 0.000 1.175 51 A CA 1.810 53.813 52.037 -0.056 0.000 0.628 51 A CB -0.615 18.357 19.000 -0.048 0.000 0.814 51 A HN 0.385 nan 8.150 nan 0.000 0.444 52 E N -0.501 119.691 120.200 -0.012 0.000 2.051 52 E HA -0.191 4.159 4.350 -0.000 0.000 0.192 52 E C 2.345 179.007 176.600 0.102 0.000 0.991 52 E CA 1.218 57.638 56.400 0.032 0.000 0.799 52 E CB -0.177 29.547 29.700 0.040 0.000 0.748 52 E HN 0.557 nan 8.360 nan 0.000 0.449 53 R N 0.975 121.516 120.500 0.067 0.000 2.083 53 R HA -0.051 4.289 4.340 -0.000 0.000 0.237 53 R C 1.382 177.777 176.300 0.159 0.000 1.137 53 R CA 0.771 56.935 56.100 0.108 0.000 0.951 53 R CB -0.457 29.841 30.300 -0.003 0.000 0.851 53 R HN 0.067 nan 8.270 nan 0.000 0.434 57 E N 1.278 121.508 120.200 0.050 0.000 2.548 57 E HA 0.053 4.403 4.350 -0.000 0.000 0.206 57 E C -0.113 176.277 176.600 -0.350 0.000 1.005 57 E CA -0.239 56.096 56.400 -0.108 0.000 0.951 57 E CB 0.474 30.153 29.700 -0.035 0.000 1.035 57 E HN 0.178 nan 8.360 nan 0.000 0.470 58 N N 1.099 119.691 118.700 -0.180 0.000 2.671 58 N HA -0.219 4.521 4.740 -0.000 0.000 0.261 58 N C -1.710 173.662 175.510 -0.230 0.000 1.053 58 N CA 0.466 53.419 53.050 -0.161 0.000 0.732 58 N CB -1.234 37.173 38.487 -0.133 0.000 0.887 58 N HN 0.163 nan 8.380 nan 0.000 0.546 59 Y N 0.097 120.418 120.300 0.034 0.000 2.352 59 Y HA 0.298 4.848 4.550 -0.000 0.000 0.326 59 Y C 1.671 177.615 175.900 0.073 0.000 1.166 59 Y CA -0.705 57.432 58.100 0.062 0.000 1.182 59 Y CB 0.975 39.471 38.460 0.059 0.000 1.216 59 Y HN 0.188 nan 8.280 nan 0.000 0.474 60 D N 0.789 121.371 120.400 0.304 0.000 2.183 60 D HA -0.029 4.611 4.640 -0.000 0.000 0.205 60 D C -0.307 176.160 176.300 0.279 0.000 0.962 60 D CA 1.198 55.353 54.000 0.259 0.000 0.849 60 D CB 0.657 41.634 40.800 0.295 0.000 0.978 60 D HN 0.223 nan 8.370 nan 0.000 0.488 61 V N 0.998 121.088 119.914 0.294 0.000 2.841 61 V HA 0.350 4.470 4.120 -0.000 0.000 0.310 61 V C -1.815 174.323 176.094 0.074 0.000 1.090 61 V CA -0.767 61.659 62.300 0.209 0.000 0.930 61 V CB 2.406 34.374 31.823 0.241 0.000 1.014 61 V HN -0.172 nan 8.190 nan 0.000 0.425 62 L N 6.842 128.085 121.223 0.033 0.000 2.280 62 L HA 0.609 4.949 4.340 -0.000 0.000 0.287 62 L C -0.228 176.631 176.870 -0.019 0.000 1.023 62 L CA 0.077 54.888 54.840 -0.048 0.000 0.819 62 L CB 1.288 43.316 42.059 -0.051 0.000 1.212 62 L HN 0.543 nan 8.230 nan 0.000 0.420 63 I N 3.740 124.281 120.570 -0.049 0.000 2.304 63 I HA 0.454 4.624 4.170 -0.000 0.000 0.291 63 I C 0.316 176.402 176.117 -0.052 0.000 1.018 63 I CA -0.311 60.968 61.300 -0.036 0.000 1.260 63 I CB 1.401 39.366 38.000 -0.057 0.000 1.390 63 I HN 0.676 nan 8.210 nan 0.000 0.475 64 A N 5.919 128.709 122.820 -0.050 0.000 2.252 64 A HA 0.777 5.096 4.320 -0.000 0.000 0.309 64 A C 0.075 177.583 177.584 -0.126 0.000 1.285 64 A CA -0.441 51.554 52.037 -0.070 0.000 0.900 64 A CB 0.487 19.454 19.000 -0.055 0.000 1.157 64 A HN 0.772 nan 8.150 nan 0.000 0.536 65 A N 2.927 125.620 122.820 -0.212 0.000 2.394 65 A HA 0.791 5.110 4.320 -0.000 0.000 0.333 65 A C 0.460 177.890 177.584 -0.257 0.000 1.397 65 A CA 0.267 52.058 52.037 -0.409 0.000 0.884 65 A CB -0.101 18.245 19.000 -1.089 0.000 1.147 65 A HN 2.296 nan 8.150 nan 0.000 0.505 66 G N 0.438 109.149 108.800 -0.149 0.000 2.323 66 G HA2 0.563 4.523 3.960 -0.000 0.000 0.291 66 G HA3 0.563 4.523 3.960 -0.000 0.000 0.291 66 G C 0.047 174.922 174.900 -0.042 0.000 1.278 66 G CA 0.119 45.177 45.100 -0.071 0.000 0.860 66 G HN 1.188 nan 8.290 nan 0.000 0.504 67 G N -1.248 107.536 108.800 -0.028 0.000 2.508 67 G HA2 0.425 4.385 3.960 -0.000 0.000 0.278 67 G HA3 0.425 4.385 3.960 -0.000 0.000 0.278 67 G C 0.508 175.400 174.900 -0.013 0.000 1.389 67 G CA 0.659 45.746 45.100 -0.022 0.000 1.050 67 G HN 0.442 nan 8.290 nan 0.000 0.522 68 D N -0.249 120.148 120.400 -0.004 0.000 2.178 68 D HA -0.109 4.531 4.640 -0.000 0.000 0.201 68 D C 2.491 178.791 176.300 0.001 0.000 0.980 68 D CA 1.448 55.456 54.000 0.013 0.000 0.842 68 D CB -0.383 40.445 40.800 0.047 0.000 0.948 68 D HN 0.406 nan 8.370 nan 0.000 0.472 69 G N 0.363 109.167 108.800 0.005 0.000 2.418 69 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.217 69 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.217 69 G C 1.731 176.630 174.900 -0.000 0.000 1.158 69 G CA 1.292 46.401 45.100 0.014 0.000 0.771 69 G HN 0.211 nan 8.290 nan 0.000 0.545 70 T N 1.494 116.040 114.554 -0.013 0.000 2.737 70 T HA -0.011 4.339 4.350 -0.000 0.000 0.265 70 T C 2.440 177.115 174.700 -0.042 0.000 1.038 70 T CA 0.878 62.965 62.100 -0.022 0.000 1.144 70 T CB -0.207 68.644 68.868 -0.029 0.000 0.866 70 T HN 0.146 nan 8.240 nan 0.000 0.434 71 L N 1.649 122.833 121.223 -0.065 0.000 2.017 71 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 71 L C 2.804 179.589 176.870 -0.140 0.000 1.073 71 L CA 1.305 56.069 54.840 -0.127 0.000 0.745 71 L CB -0.844 41.101 42.059 -0.191 0.000 0.894 71 L HN 0.357 nan 8.230 nan 0.000 0.432 72 N N 0.673 119.319 118.700 -0.091 0.000 2.061 72 N HA -0.252 4.488 4.740 -0.000 0.000 0.193 72 N C 1.682 177.190 175.510 -0.004 0.000 1.030 72 N CA 1.901 54.931 53.050 -0.033 0.000 0.856 72 N CB 0.011 38.517 38.487 0.033 0.000 1.023 72 N HN 0.447 nan 8.380 nan 0.000 0.424 73 E N -0.093 120.106 120.200 -0.001 0.000 2.072 73 E HA -0.099 4.250 4.350 -0.000 0.000 0.191 73 E C 2.126 178.722 176.600 -0.007 0.000 0.985 73 E CA 0.941 57.348 56.400 0.012 0.000 0.801 73 E CB 0.101 29.811 29.700 0.016 0.000 0.750 73 E HN 0.196 nan 8.360 nan 0.000 0.452 74 V N 0.974 120.868 119.914 -0.034 0.000 2.295 74 V HA -0.228 3.892 4.120 -0.000 0.000 0.246 74 V C 2.380 178.434 176.094 -0.067 0.000 1.049 74 V CA 1.284 63.554 62.300 -0.050 0.000 1.024 74 V CB -0.360 31.427 31.823 -0.060 0.000 0.648 74 V HN 0.125 nan 8.190 nan 0.000 0.447 75 V N 0.453 120.314 119.914 -0.090 0.000 2.332 75 V HA -0.271 3.849 4.120 -0.000 0.000 0.248 75 V C 2.298 178.320 176.094 -0.119 0.000 1.055 75 V CA 2.127 64.358 62.300 -0.116 0.000 1.038 75 V CB -0.861 30.875 31.823 -0.146 0.000 0.651 75 V HN 0.601 nan 8.190 nan 0.000 0.450 76 N N 0.446 119.132 118.700 -0.023 0.000 2.272 76 N HA -0.145 4.595 4.740 -0.000 0.000 0.185 76 N C 1.785 177.306 175.510 0.018 0.000 1.014 76 N CA 1.601 54.696 53.050 0.074 0.000 0.870 76 N CB -0.164 38.416 38.487 0.155 0.000 0.975 76 N HN 0.580 nan 8.380 nan 0.000 0.433 77 G N 0.889 109.677 108.800 -0.020 0.000 2.551 77 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.216 77 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.216 77 G C 1.519 176.387 174.900 -0.053 0.000 1.137 77 G CA 0.175 45.264 45.100 -0.020 0.000 0.798 77 G HN 0.445 nan 8.290 nan 0.000 0.536 78 I N -2.314 118.198 120.570 -0.096 0.000 4.187 78 I HA 0.590 4.760 4.170 -0.000 0.000 0.326 78 I C 1.236 177.270 176.117 -0.138 0.000 1.302 78 I CA -0.430 60.809 61.300 -0.101 0.000 1.196 78 I CB 0.374 38.322 38.000 -0.086 0.000 1.095 78 I HN -0.002 nan 8.210 nan 0.000 0.411 79 A N 2.146 124.803 122.820 -0.272 0.000 2.546 79 A HA 0.080 4.400 4.320 -0.000 0.000 0.243 79 A C 0.867 178.316 177.584 -0.225 0.000 1.063 79 A CA 0.648 52.438 52.037 -0.412 0.000 0.757 79 A CB -0.360 17.814 19.000 -1.377 0.000 0.991 79 A HN 0.643 nan 8.150 nan 0.000 0.503 80 E N -0.407 119.889 120.200 0.161 0.000 3.286 80 E HA -0.201 4.149 4.350 -0.000 0.000 0.292 80 E C -0.353 176.276 176.600 0.049 0.000 0.928 80 E CA 1.463 57.950 56.400 0.146 0.000 0.982 80 E CB -1.327 28.424 29.700 0.084 0.000 1.500 80 E HN 0.774 nan 8.360 nan 0.000 0.441 81 K N 1.161 121.557 120.400 -0.008 0.000 2.138 81 K HA 0.351 4.671 4.320 -0.000 0.000 0.263 81 K C -2.298 174.264 176.600 -0.063 0.000 0.965 81 K CA -1.848 54.414 56.287 -0.041 0.000 0.868 81 K CB 1.243 33.704 32.500 -0.066 0.000 1.083 81 K HN -0.123 nan 8.250 nan 0.000 0.443 82 P HA 0.043 nan 4.420 nan 0.000 0.272 82 P C -1.064 176.193 177.300 -0.073 0.000 1.223 82 P CA -0.104 62.959 63.100 -0.063 0.000 0.784 82 P CB 0.217 31.889 31.700 -0.046 0.000 0.923 83 N N -0.943 117.715 118.700 -0.070 0.000 2.738 83 N HA -0.184 4.556 4.740 -0.000 0.000 0.249 83 N C -0.421 175.051 175.510 -0.062 0.000 1.047 83 N CA 0.335 53.349 53.050 -0.061 0.000 0.707 83 N CB -1.301 37.157 38.487 -0.049 0.000 0.937 83 N HN 0.434 nan 8.380 nan 0.000 0.545 84 R N 0.556 121.005 120.500 -0.084 0.000 2.537 84 R HA 0.186 4.525 4.340 -0.000 0.000 0.280 84 R C -1.928 174.339 176.300 -0.055 0.000 1.058 84 R CA -0.998 55.053 56.100 -0.083 0.000 1.057 84 R CB 0.150 30.372 30.300 -0.130 0.000 0.973 84 R HN 0.120 nan 8.270 nan 0.000 0.438 85 P HA 0.075 nan 4.420 nan 0.000 0.274 85 P C -0.692 176.589 177.300 -0.031 0.000 1.231 85 P CA -0.337 62.775 63.100 0.019 0.000 0.790 85 P CB 0.601 32.347 31.700 0.077 0.000 0.951 86 K N 0.818 121.195 120.400 -0.038 0.000 2.319 86 K HA 0.215 4.535 4.320 -0.000 0.000 0.265 86 K C -0.153 176.396 176.600 -0.085 0.000 1.000 86 K CA -0.390 55.790 56.287 -0.178 0.000 0.943 86 K CB 0.132 32.374 32.500 -0.430 0.000 0.950 86 K HN 0.297 nan 8.250 nan 0.000 0.485 87 L N 1.071 122.213 121.223 -0.136 0.000 2.282 87 L HA 0.407 4.746 4.340 -0.000 0.000 0.288 87 L C -0.253 176.698 176.870 0.135 0.000 1.033 87 L CA 0.198 55.036 54.840 -0.003 0.000 0.807 87 L CB 1.404 43.451 42.059 -0.020 0.000 1.209 87 L HN 0.657 nan 8.230 nan 0.000 0.423 88 G N 4.407 113.332 108.800 0.207 0.000 2.379 88 G HA2 0.587 4.547 3.960 -0.000 0.000 0.327 88 G HA3 0.587 4.547 3.960 -0.000 0.000 0.327 88 G C -1.480 173.488 174.900 0.113 0.000 1.145 88 G CA -0.469 44.780 45.100 0.249 0.000 0.905 88 G HN 0.489 nan 8.290 nan 0.000 0.466 89 V N 3.367 123.352 119.914 0.119 0.000 2.384 89 V HA 0.389 4.509 4.120 -0.000 0.000 0.287 89 V C -0.112 176.003 176.094 0.034 0.000 1.020 89 V CA -0.527 61.821 62.300 0.081 0.000 0.850 89 V CB 1.337 33.249 31.823 0.149 0.000 0.987 89 V HN 0.616 nan 8.190 nan 0.000 0.436 90 I N 8.008 128.562 120.570 -0.027 0.000 2.371 90 I HA 0.370 4.540 4.170 -0.000 0.000 0.282 90 I C -2.174 173.911 176.117 -0.052 0.000 1.031 90 I CA -1.755 59.516 61.300 -0.049 0.000 1.180 90 I CB 1.893 39.816 38.000 -0.128 0.000 1.336 90 I HN 0.447 nan 8.210 nan 0.000 0.467 94 T N -0.534 113.988 114.554 -0.054 0.000 2.812 94 T HA 0.158 4.508 4.350 -0.000 0.000 0.264 94 T C 1.255 175.894 174.700 -0.102 0.000 1.042 94 T CA 1.866 63.926 62.100 -0.067 0.000 1.140 94 T CB -0.289 68.534 68.868 -0.075 0.000 0.870 94 T HN 1.431 nan 8.240 nan 0.000 0.445 95 V N 0.192 120.014 119.914 -0.153 0.000 2.628 95 V HA 0.667 4.786 4.120 -0.000 0.000 0.306 95 V C -1.127 174.900 176.094 -0.111 0.000 1.045 95 V CA -1.130 61.055 62.300 -0.192 0.000 0.905 95 V CB 1.940 33.490 31.823 -0.454 0.000 0.997 95 V HN 0.131 nan 8.190 nan 0.000 0.436 96 N N 3.106 121.773 118.700 -0.056 0.000 2.791 96 N HA 0.231 4.971 4.740 -0.000 0.000 0.265 96 N C -0.382 175.148 175.510 0.033 0.000 1.580 96 N CA -0.308 52.743 53.050 0.003 0.000 0.809 96 N CB 1.389 39.883 38.487 0.011 0.000 1.178 96 N HN 0.750 nan 8.380 nan 0.000 0.499 97 D N 0.216 120.652 120.400 0.059 0.000 2.117 97 D HA -0.100 4.540 4.640 -0.000 0.000 0.198 97 D C 1.443 177.805 176.300 0.104 0.000 0.982 97 D CA 0.889 54.943 54.000 0.089 0.000 0.828 97 D CB 0.121 41.011 40.800 0.149 0.000 0.967 97 D HN 0.342 nan 8.370 nan 0.000 0.464 98 F N 1.499 121.454 119.950 0.008 0.000 2.146 98 F HA -0.019 4.507 4.527 -0.000 0.000 0.298 98 F C 2.287 178.075 175.800 -0.020 0.000 1.096 98 F CA 1.740 59.740 58.000 0.000 0.000 1.275 98 F CB -0.430 38.578 39.000 0.012 0.000 1.008 98 F HN -0.036 nan 8.300 nan 0.000 0.480 99 G N 0.047 108.911 108.800 0.106 0.000 2.446 99 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.217 99 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.217 99 G C 1.871 176.717 174.900 -0.090 0.000 1.168 99 G CA 0.816 45.922 45.100 0.010 0.000 0.771 99 G HN 0.324 nan 8.290 nan 0.000 0.551 100 R N 0.534 120.984 120.500 -0.084 0.000 2.096 100 R HA 0.011 4.351 4.340 -0.000 0.000 0.235 100 R C 2.865 178.989 176.300 -0.293 0.000 1.127 100 R CA 1.311 57.330 56.100 -0.134 0.000 0.968 100 R CB -0.350 29.907 30.300 -0.071 0.000 0.861 100 R HN 0.310 nan 8.270 nan 0.000 0.440 101 A N 0.558 123.210 122.820 -0.280 0.000 1.972 101 A HA -0.089 4.231 4.320 -0.000 0.000 0.219 101 A C 1.858 179.183 177.584 -0.431 0.000 1.169 101 A CA 1.032 52.862 52.037 -0.346 0.000 0.635 101 A CB -0.153 18.660 19.000 -0.310 0.000 0.810 101 A HN 0.342 nan 8.150 nan 0.000 0.446 102 L N -1.494 119.487 121.223 -0.404 0.000 2.667 102 L HA 0.160 4.500 4.340 -0.000 0.000 0.232 102 L C 0.015 176.841 176.870 -0.073 0.000 1.138 102 L CA -0.201 54.483 54.840 -0.260 0.000 0.921 102 L CB -0.246 41.638 42.059 -0.291 0.000 1.180 102 L HN 0.510 nan 8.230 nan 0.000 0.487 103 H N -0.341 118.698 119.070 -0.051 0.000 2.791 103 H HA -0.141 4.415 4.556 -0.000 0.000 0.302 103 H C 0.355 175.684 175.328 0.001 0.000 1.198 103 H CA 0.296 56.336 56.048 -0.014 0.000 1.145 103 H CB -1.326 28.438 29.762 0.003 0.000 1.385 103 H HN 0.127 nan 8.280 nan 0.000 0.409 104 I N 1.915 122.518 120.570 0.054 0.000 2.598 104 I HA 0.059 4.229 4.170 -0.000 0.000 0.284 104 I C -1.355 174.797 176.117 0.058 0.000 1.140 104 I CA -1.862 59.474 61.300 0.059 0.000 1.420 104 I CB -0.005 38.023 38.000 0.047 0.000 1.387 104 I HN -0.099 nan 8.210 nan 0.000 0.553 105 P HA 0.096 nan 4.420 nan 0.000 0.266 105 P C 0.412 177.736 177.300 0.040 0.000 1.195 105 P CA -0.058 63.071 63.100 0.048 0.000 0.768 105 P CB 0.520 32.245 31.700 0.041 0.000 0.838 106 N N 1.148 119.868 118.700 0.034 0.000 2.398 106 N HA -0.017 4.723 4.740 -0.000 0.000 0.188 106 N C 0.015 175.544 175.510 0.032 0.000 1.122 106 N CA 0.560 53.627 53.050 0.030 0.000 0.866 106 N CB -0.007 38.494 38.487 0.024 0.000 0.970 106 N HN 0.597 nan 8.380 nan 0.000 0.462 107 D N -0.127 120.293 120.400 0.033 0.000 2.228 107 D HA 0.220 4.860 4.640 -0.000 0.000 0.247 107 D C 0.741 177.069 176.300 0.046 0.000 0.995 107 D CA -0.571 53.450 54.000 0.035 0.000 0.903 107 D CB 1.717 42.533 40.800 0.025 0.000 1.205 107 D HN -0.163 nan 8.370 nan 0.000 0.459 111 A N 0.868 123.707 122.820 0.032 0.000 1.933 111 A HA 0.254 4.574 4.320 -0.000 0.000 0.218 111 A C 2.340 179.932 177.584 0.013 0.000 1.175 111 A CA 1.601 53.658 52.037 0.033 0.000 0.628 111 A CB -0.468 18.555 19.000 0.039 0.000 0.814 111 A HN 0.403 nan 8.150 nan 0.000 0.444 112 L N -0.657 120.570 121.223 0.008 0.000 2.093 112 L HA -0.163 4.176 4.340 -0.000 0.000 0.208 112 L C 2.042 178.889 176.870 -0.038 0.000 1.085 112 L CA 1.214 56.039 54.840 -0.024 0.000 0.755 112 L CB -0.603 41.453 42.059 -0.006 0.000 0.904 112 L HN 0.291 nan 8.230 nan 0.000 0.435 113 D N -0.228 120.166 120.400 -0.010 0.000 2.123 113 D HA -0.169 4.471 4.640 -0.000 0.000 0.196 113 D C 2.293 178.592 176.300 -0.002 0.000 0.992 113 D CA 1.144 55.142 54.000 -0.003 0.000 0.833 113 D CB -0.116 40.690 40.800 0.010 0.000 0.954 113 D HN 0.091 nan 8.370 nan 0.000 0.455 114 V N 0.901 120.820 119.914 0.007 0.000 2.358 114 V HA -0.202 3.918 4.120 -0.000 0.000 0.246 114 V C 2.467 178.544 176.094 -0.028 0.000 1.047 114 V CA 1.059 63.382 62.300 0.038 0.000 1.035 114 V CB -0.263 31.604 31.823 0.074 0.000 0.658 114 V HN 0.175 nan 8.190 nan 0.000 0.452 115 I N -0.528 119.947 120.570 -0.157 0.000 2.252 115 I HA -0.223 3.946 4.170 -0.000 0.000 0.245 115 I C 2.223 177.997 176.117 -0.571 0.000 1.102 115 I CA 1.689 62.663 61.300 -0.544 0.000 1.385 115 I CB -0.274 37.458 38.000 -0.447 0.000 1.064 115 I HN 0.209 nan 8.210 nan 0.000 0.414 116 I N 0.514 120.943 120.570 -0.236 0.000 2.252 116 I HA -0.253 3.917 4.170 -0.000 0.000 0.245 116 I C 2.334 178.438 176.117 -0.022 0.000 1.102 116 I CA 1.419 62.673 61.300 -0.077 0.000 1.385 116 I CB -0.321 37.675 38.000 -0.006 0.000 1.064 116 I HN 0.212 nan 8.210 nan 0.000 0.414 117 E N 0.539 120.747 120.200 0.013 0.000 2.204 117 E HA -0.144 4.206 4.350 -0.000 0.000 0.195 117 E C 1.607 178.303 176.600 0.159 0.000 0.990 117 E CA 0.859 57.335 56.400 0.127 0.000 0.821 117 E CB -0.134 29.679 29.700 0.188 0.000 0.750 117 E HN 0.625 nan 8.360 nan 0.000 0.477 118 G N 1.093 109.936 108.800 0.072 0.000 2.143 118 G HA2 -0.262 3.697 3.960 -0.000 0.000 0.249 118 G HA3 -0.262 3.697 3.960 -0.000 0.000 0.249 118 G C -0.145 174.947 174.900 0.320 0.000 0.981 118 G CA 0.092 45.277 45.100 0.141 0.000 0.665 118 G HN 0.375 nan 8.290 nan 0.000 0.528 119 H N 1.011 120.275 119.070 0.323 0.000 2.646 119 H HA 0.502 5.058 4.556 -0.000 0.000 0.325 119 H C 0.531 176.049 175.328 0.316 0.000 1.075 119 H CA 0.832 57.053 56.048 0.289 0.000 1.421 119 H CB 1.407 31.309 29.762 0.233 0.000 1.461 119 H HN 0.531 nan 8.280 nan 0.000 0.525 120 S N 2.501 118.342 115.700 0.234 0.000 2.569 120 S HA 0.589 5.058 4.470 -0.000 0.000 0.280 120 S C -0.392 174.147 174.600 -0.101 0.000 1.111 120 S CA -0.887 57.304 58.200 -0.016 0.000 0.887 120 S CB 2.410 65.428 63.200 -0.304 0.000 1.095 120 S HN 0.520 nan 8.310 nan 0.000 0.476 121 T N 1.300 115.715 114.554 -0.231 0.000 2.924 121 T HA 0.571 4.921 4.350 -0.000 0.000 0.291 121 T C -0.976 173.634 174.700 -0.151 0.000 1.045 121 T CA -1.042 60.915 62.100 -0.239 0.000 1.015 121 T CB 1.311 69.927 68.868 -0.421 0.000 1.103 121 T HN 0.646 nan 8.240 nan 0.000 0.496 122 K N 1.634 121.974 120.400 -0.100 0.000 2.213 122 K HA 0.637 4.956 4.320 -0.000 0.000 0.270 122 K C -0.403 176.173 176.600 -0.040 0.000 1.002 122 K CA -0.792 55.453 56.287 -0.069 0.000 0.868 122 K CB 1.473 33.935 32.500 -0.062 0.000 1.093 122 K HN 0.508 nan 8.250 nan 0.000 0.454 123 V N -0.793 119.119 119.914 -0.003 0.000 2.667 123 V HA 0.394 4.514 4.120 -0.000 0.000 0.308 123 V C -0.388 175.732 176.094 0.044 0.000 1.048 123 V CA -1.154 61.165 62.300 0.031 0.000 0.928 123 V CB 1.615 33.495 31.823 0.094 0.000 1.004 123 V HN 0.554 nan 8.190 nan 0.000 0.444 124 D N 3.355 123.764 120.400 0.015 0.000 2.423 124 D HA 0.452 5.092 4.640 -0.000 0.000 0.238 124 D C 0.214 176.506 176.300 -0.013 0.000 1.142 124 D CA 0.609 54.592 54.000 -0.029 0.000 0.884 124 D CB 1.181 41.922 40.800 -0.099 0.000 1.199 124 D HN 0.885 nan 8.370 nan 0.000 0.438 125 I N -2.941 117.583 120.570 -0.077 0.000 3.206 125 I HA 0.774 4.943 4.170 -0.000 0.000 0.313 125 I C 0.108 176.075 176.117 -0.250 0.000 1.103 125 I CA -1.311 59.908 61.300 -0.136 0.000 0.985 125 I CB 2.277 40.214 38.000 -0.105 0.000 1.240 125 I HN 0.245 nan 8.210 nan 0.000 0.464 126 G N 1.606 110.140 108.800 -0.443 0.000 2.415 126 G HA2 0.512 4.472 3.960 -0.000 0.000 0.327 126 G HA3 0.512 4.472 3.960 -0.000 0.000 0.327 126 G C -1.259 173.552 174.900 -0.147 0.000 1.182 126 G CA -0.657 44.165 45.100 -0.464 0.000 0.924 126 G HN 0.837 nan 8.290 nan 0.000 0.470 130 N N 1.127 119.693 118.700 -0.224 0.000 2.282 130 N HA 0.165 4.904 4.740 -0.000 0.000 0.240 130 N C -0.453 174.862 175.510 -0.324 0.000 1.182 130 N CA 0.083 52.989 53.050 -0.239 0.000 0.874 130 N CB 1.524 39.934 38.487 -0.127 0.000 1.126 130 N HN 0.387 nan 8.380 nan 0.000 0.516 131 R N -0.939 119.325 120.500 -0.395 0.000 2.930 131 R HA 0.532 4.872 4.340 -0.000 0.000 0.257 131 R C -1.311 174.681 176.300 -0.513 0.000 1.107 131 R CA -0.562 55.332 56.100 -0.343 0.000 0.999 131 R CB 0.910 31.151 30.300 -0.099 0.000 1.209 131 R HN -0.209 nan 8.270 nan 0.000 0.486 132 Y N -0.189 120.183 120.300 0.120 0.000 2.570 132 Y HA 0.638 5.187 4.550 -0.000 0.000 0.345 132 Y C -0.628 175.440 175.900 0.280 0.000 1.014 132 Y CA -0.886 57.300 58.100 0.143 0.000 1.063 132 Y CB 2.027 40.489 38.460 0.003 0.000 1.272 132 Y HN 0.640 nan 8.280 nan 0.000 0.477 133 F N -0.441 119.642 119.950 0.221 0.000 2.662 133 F HA 0.655 5.182 4.527 -0.000 0.000 0.312 133 F C -0.356 175.534 175.800 0.150 0.000 1.113 133 F CA -1.587 56.506 58.000 0.155 0.000 0.951 133 F CB 0.985 40.079 39.000 0.155 0.000 1.344 133 F HN 0.398 nan 8.300 nan 0.000 0.462 134 I N -2.586 118.091 120.570 0.178 0.000 4.471 134 I HA 0.437 4.607 4.170 -0.000 0.000 0.326 134 I C 0.295 176.570 176.117 0.263 0.000 1.300 134 I CA 0.131 61.476 61.300 0.075 0.000 1.237 134 I CB 0.338 38.205 38.000 -0.221 0.000 1.195 134 I HN 0.519 nan 8.210 nan 0.000 0.427 135 N N 1.214 120.113 118.700 0.331 0.000 2.724 135 N HA 0.406 5.145 4.740 -0.000 0.000 0.226 135 N C -0.236 175.458 175.510 0.306 0.000 1.030 135 N CA 0.634 53.867 53.050 0.305 0.000 1.038 135 N CB 1.284 39.920 38.487 0.249 0.000 1.475 135 N HN 0.189 nan 8.380 nan 0.000 0.472 136 L N -0.101 121.323 121.223 0.335 0.000 2.592 136 L HA 0.639 4.979 4.340 -0.000 0.000 0.258 136 L C -2.014 174.844 176.870 -0.021 0.000 0.926 136 L CA -0.581 54.354 54.840 0.158 0.000 0.885 136 L CB 1.641 43.660 42.059 -0.066 0.000 1.380 136 L HN 0.089 nan 8.230 nan 0.000 0.415 137 A N 3.400 126.115 122.820 -0.175 0.000 2.342 137 A HA 1.016 5.336 4.320 -0.000 0.000 0.323 137 A C -0.809 176.720 177.584 -0.092 0.000 1.125 137 A CA 0.127 51.980 52.037 -0.307 0.000 0.785 137 A CB 1.425 20.080 19.000 -0.575 0.000 1.221 137 A HN 1.334 nan 8.150 nan 0.000 0.463 138 A N 1.140 123.936 122.820 -0.041 0.000 2.454 138 A HA 0.959 5.279 4.320 -0.000 0.000 0.302 138 A C -0.046 177.397 177.584 -0.234 0.000 1.079 138 A CA -0.128 51.922 52.037 0.021 0.000 0.731 138 A CB 1.800 20.942 19.000 0.236 0.000 1.299 138 A HN 2.111 nan 8.150 nan 0.000 0.413 139 G N -0.948 107.367 108.800 -0.809 0.000 2.706 139 G HA2 0.853 4.813 3.960 -0.000 0.000 0.297 139 G HA3 0.853 4.813 3.960 -0.000 0.000 0.297 139 G C -0.394 174.155 174.900 -0.585 0.000 1.403 139 G CA 0.047 44.562 45.100 -0.975 0.000 0.954 139 G HN 2.045 nan 8.290 nan 0.000 0.500 140 G N -0.880 107.652 108.800 -0.447 0.000 2.320 140 G HA2 0.518 4.478 3.960 -0.000 0.000 0.297 140 G HA3 0.518 4.478 3.960 -0.000 0.000 0.297 140 G C -1.815 172.902 174.900 -0.303 0.000 1.344 140 G CA -0.502 44.512 45.100 -0.144 0.000 0.851 140 G HN 0.775 nan 8.290 nan 0.000 0.567 141 Q N -0.132 119.641 119.800 -0.046 0.000 2.323 141 Q HA 0.628 4.968 4.340 -0.000 0.000 0.271 141 Q C -0.659 175.389 176.000 0.079 0.000 1.048 141 Q CA -0.777 55.008 55.803 -0.029 0.000 0.792 141 Q CB 1.852 30.573 28.738 -0.029 0.000 1.280 141 Q HN 0.584 nan 8.270 nan 0.000 0.441 142 L N 2.203 123.492 121.223 0.110 0.000 2.467 142 L HA 0.240 4.580 4.340 -0.000 0.000 0.270 142 L C 0.401 177.297 176.870 0.044 0.000 1.205 142 L CA -0.063 54.833 54.840 0.094 0.000 0.828 142 L CB 0.751 42.869 42.059 0.099 0.000 1.101 142 L HN 0.661 nan 8.230 nan 0.000 0.479 143 T N 1.870 116.442 114.554 0.029 0.000 2.919 143 T HA 0.429 4.779 4.350 -0.000 0.000 0.302 143 T C 0.379 175.087 174.700 0.014 0.000 1.031 143 T CA 0.433 62.543 62.100 0.016 0.000 1.127 143 T CB 1.239 70.111 68.868 0.007 0.000 0.952 143 T HN 0.807 nan 8.240 nan 0.000 0.540 159 P HA 0.201 nan 4.420 nan 0.000 0.237 159 P C 0.682 177.879 177.300 -0.171 0.000 1.178 159 P CA 0.449 63.479 63.100 -0.117 0.000 0.766 159 P CB -0.137 31.432 31.700 -0.217 0.000 0.876 160 F N 0.203 120.168 119.950 0.025 0.000 2.802 160 F HA 0.183 4.710 4.527 -0.000 0.000 0.300 160 F C 2.183 178.073 175.800 0.151 0.000 1.168 160 F CA 0.378 58.427 58.000 0.081 0.000 1.433 160 F CB -0.218 38.853 39.000 0.118 0.000 1.115 160 F HN -0.009 nan 8.300 nan 0.000 0.582 161 A N -1.292 121.645 122.820 0.194 0.000 2.197 161 A HA 0.342 4.662 4.320 -0.000 0.000 0.210 161 A C 0.663 178.315 177.584 0.113 0.000 1.180 161 A CA 0.539 52.668 52.037 0.153 0.000 0.846 161 A CB -0.849 18.173 19.000 0.037 0.000 0.884 161 A HN 0.247 nan 8.150 nan 0.000 0.487 162 Y N -2.202 118.142 120.300 0.073 0.000 2.699 162 Y HA 0.580 5.130 4.550 -0.000 0.000 0.326 162 Y C -0.099 175.853 175.900 0.086 0.000 1.141 162 Y CA -1.882 56.263 58.100 0.075 0.000 1.246 162 Y CB -0.209 38.279 38.460 0.048 0.000 1.426 162 Y HN 0.299 nan 8.280 nan 0.000 0.559 163 Y N 2.964 123.252 120.300 -0.019 0.000 2.632 163 Y HA 0.383 4.933 4.550 -0.000 0.000 0.329 163 Y C 0.144 176.009 175.900 -0.059 0.000 1.174 163 Y CA -1.216 56.867 58.100 -0.030 0.000 1.469 163 Y CB -0.037 38.410 38.460 -0.022 0.000 1.242 163 Y HN 0.419 nan 8.280 nan 0.000 0.540 164 I N 7.113 127.357 120.570 -0.544 0.000 2.363 164 I HA 0.124 4.294 4.170 -0.000 0.000 0.292 164 I C 0.488 176.168 176.117 -0.728 0.000 1.075 164 I CA -0.128 60.869 61.300 -0.504 0.000 1.333 164 I CB -0.090 37.708 38.000 -0.336 0.000 1.415 164 I HN 0.739 nan 8.210 nan 0.000 0.502 165 K N 5.428 125.545 120.400 -0.473 0.000 2.319 165 K HA 0.586 4.906 4.320 -0.000 0.000 0.237 165 K C 0.960 177.400 176.600 -0.267 0.000 1.113 165 K CA -0.022 56.036 56.287 -0.381 0.000 1.072 165 K CB 0.024 32.395 32.500 -0.215 0.000 1.734 165 K HN 1.017 nan 8.250 nan 0.000 0.429 166 G N 0.747 109.399 108.800 -0.247 0.000 2.583 166 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.292 166 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.292 166 G C 0.434 175.463 174.900 0.215 0.000 1.203 166 G CA 0.606 45.551 45.100 -0.258 0.000 0.987 166 G HN 0.791 nan 8.290 nan 0.000 0.554 167 F N 3.842 123.609 119.950 -0.306 0.000 2.660 167 F HA 0.293 4.820 4.527 -0.000 0.000 0.302 167 F C 1.766 177.468 175.800 -0.163 0.000 1.103 167 F CA 0.215 58.140 58.000 -0.125 0.000 1.340 167 F CB -0.574 38.372 39.000 -0.090 0.000 1.048 167 F HN 0.676 nan 8.300 nan 0.000 0.551 171 P HA -0.016 nan 4.420 nan 0.000 0.225 171 P C 0.284 177.552 177.300 -0.054 0.000 1.148 171 P CA 0.919 63.978 63.100 -0.068 0.000 0.779 171 P CB 0.135 31.805 31.700 -0.050 0.000 0.780 175 A N 2.865 125.694 122.820 0.015 0.000 2.545 175 A HA 0.361 4.681 4.320 -0.000 0.000 0.253 175 A C -0.458 177.152 177.584 0.043 0.000 1.074 175 A CA 0.149 52.204 52.037 0.029 0.000 0.760 175 A CB 0.217 19.236 19.000 0.031 0.000 1.005 175 A HN 0.314 nan 8.150 nan 0.000 0.506 176 V N 3.529 123.480 119.914 0.062 0.000 2.638 176 V HA 0.207 4.327 4.120 -0.000 0.000 0.306 176 V C -0.375 175.780 176.094 0.103 0.000 1.052 176 V CA -0.695 61.649 62.300 0.072 0.000 0.885 176 V CB 2.062 33.923 31.823 0.064 0.000 0.999 176 V HN 1.030 nan 8.190 nan 0.000 0.424 177 D N 4.485 124.940 120.400 0.091 0.000 2.401 177 D HA 0.373 5.013 4.640 -0.000 0.000 0.254 177 D C -0.659 175.711 176.300 0.117 0.000 1.192 177 D CA 0.589 54.645 54.000 0.094 0.000 0.885 177 D CB 0.408 41.251 40.800 0.071 0.000 1.147 177 D HN 0.374 nan 8.370 nan 0.000 0.478 178 L N 3.422 124.728 121.223 0.137 0.000 2.354 178 L HA 0.546 4.886 4.340 -0.000 0.000 0.264 178 L C -0.028 176.909 176.870 0.112 0.000 1.008 178 L CA -1.170 53.759 54.840 0.147 0.000 0.819 178 L CB 2.237 44.430 42.059 0.223 0.000 1.339 178 L HN 0.309 nan 8.230 nan 0.000 0.420 179 R N 2.418 122.963 120.500 0.075 0.000 2.360 179 R HA 0.636 4.976 4.340 -0.000 0.000 0.318 179 R C -1.498 174.848 176.300 0.078 0.000 0.950 179 R CA -0.434 55.705 56.100 0.065 0.000 0.837 179 R CB 1.006 31.320 30.300 0.022 0.000 1.165 179 R HN 0.561 nan 8.270 nan 0.000 0.458 180 I N 3.633 124.309 120.570 0.177 0.000 2.420 180 I HA 0.209 4.379 4.170 -0.000 0.000 0.282 180 I C -0.183 176.094 176.117 0.268 0.000 1.019 180 I CA -0.536 60.857 61.300 0.155 0.000 1.130 180 I CB 1.750 39.809 38.000 0.098 0.000 1.262 180 I HN 0.452 nan 8.210 nan 0.000 0.454 181 E N 8.031 128.336 120.200 0.175 0.000 2.115 181 E HA 0.220 4.570 4.350 -0.000 0.000 0.282 181 E C -1.766 174.959 176.600 0.208 0.000 0.987 181 E CA -0.584 55.898 56.400 0.136 0.000 0.797 181 E CB 1.077 30.812 29.700 0.058 0.000 1.086 181 E HN 0.522 nan 8.360 nan 0.000 0.397 182 Y N 1.453 121.791 120.300 0.064 0.000 2.327 182 Y HA 0.344 4.894 4.550 -0.000 0.000 0.325 182 Y C -0.314 175.637 175.900 0.086 0.000 0.999 182 Y CA -1.299 56.850 58.100 0.083 0.000 1.195 182 Y CB 0.866 39.371 38.460 0.076 0.000 1.132 182 Y HN 0.290 nan 8.280 nan 0.000 0.455 183 D N 3.568 124.032 120.400 0.107 0.000 2.701 183 D HA -0.200 4.440 4.640 -0.000 0.000 0.235 183 D C 1.380 177.649 176.300 -0.052 0.000 1.155 183 D CA 2.238 56.270 54.000 0.054 0.000 0.649 183 D CB -1.153 39.724 40.800 0.129 0.000 1.050 183 D HN 1.448 nan 8.370 nan 0.000 0.425 184 G N -1.212 107.537 108.800 -0.085 0.000 2.241 184 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.244 184 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.244 184 G C 0.261 175.047 174.900 -0.189 0.000 0.998 184 G CA 0.167 45.206 45.100 -0.102 0.000 0.621 184 G HN 0.469 nan 8.290 nan 0.000 0.519 185 N N 0.179 118.644 118.700 -0.393 0.000 2.524 185 N HA 0.522 5.262 4.740 -0.000 0.000 0.283 185 N C -0.370 174.826 175.510 -0.522 0.000 1.142 185 N CA 0.073 52.788 53.050 -0.558 0.000 0.984 185 N CB 2.159 40.076 38.487 -0.949 0.000 1.155 185 N HN 0.161 nan 8.380 nan 0.000 0.467 186 V N 2.308 122.094 119.914 -0.213 0.000 2.444 186 V HA 0.292 4.412 4.120 -0.000 0.000 0.294 186 V C -0.624 175.582 176.094 0.187 0.000 1.022 186 V CA -0.871 61.432 62.300 0.004 0.000 0.850 186 V CB 1.078 32.896 31.823 -0.008 0.000 0.992 186 V HN 0.513 nan 8.190 nan 0.000 0.426 187 F N 4.615 124.699 119.950 0.223 0.000 2.411 187 F HA 0.692 5.219 4.527 -0.000 0.000 0.350 187 F C 0.008 175.862 175.800 0.090 0.000 1.114 187 F CA -0.060 58.041 58.000 0.169 0.000 1.135 187 F CB 1.383 40.484 39.000 0.169 0.000 1.120 187 F HN 0.545 nan 8.300 nan 0.000 0.495 188 Q N 4.874 124.268 119.800 -0.677 0.000 2.294 188 Q HA 0.681 5.021 4.340 -0.000 0.000 0.264 188 Q C -0.783 174.772 176.000 -0.742 0.000 0.992 188 Q CA -0.267 55.221 55.803 -0.526 0.000 0.747 188 Q CB 1.584 30.197 28.738 -0.207 0.000 1.262 188 Q HN 1.067 nan 8.270 nan 0.000 0.452 189 G N 2.241 110.644 108.800 -0.663 0.000 2.315 189 G HA2 0.187 4.147 3.960 -0.000 0.000 0.294 189 G HA3 0.187 4.147 3.960 -0.000 0.000 0.294 189 G C -1.511 173.375 174.900 -0.023 0.000 1.300 189 G CA -0.918 43.958 45.100 -0.373 0.000 0.843 189 G HN 0.459 nan 8.290 nan 0.000 0.527 190 E N -0.194 120.060 120.200 0.090 0.000 2.289 190 E HA 0.547 4.897 4.350 -0.000 0.000 0.278 190 E C 0.168 176.919 176.600 0.253 0.000 1.032 190 E CA 0.087 56.580 56.400 0.155 0.000 0.854 190 E CB 1.567 31.322 29.700 0.091 0.000 1.046 190 E HN 0.824 nan 8.360 nan 0.000 0.409 191 A N 3.178 126.125 122.820 0.212 0.000 2.435 191 A HA 0.388 4.708 4.320 -0.000 0.000 0.304 191 A C 0.262 177.877 177.584 0.052 0.000 1.064 191 A CA -0.648 51.472 52.037 0.139 0.000 0.727 191 A CB 0.829 19.919 19.000 0.150 0.000 1.284 191 A HN 0.710 nan 8.150 nan 0.000 0.415 192 L N 0.734 121.939 121.223 -0.029 0.000 2.270 192 L HA 0.330 4.670 4.340 -0.000 0.000 0.210 192 L C 0.322 177.126 176.870 -0.111 0.000 1.104 192 L CA 0.982 55.777 54.840 -0.075 0.000 0.804 192 L CB 0.013 41.989 42.059 -0.138 0.000 0.937 192 L HN 0.671 nan 8.230 nan 0.000 0.450 193 L N -0.702 120.426 121.223 -0.157 0.000 2.700 193 L HA 0.338 4.678 4.340 -0.000 0.000 0.255 193 L C -1.906 174.829 176.870 -0.225 0.000 0.933 193 L CA -0.910 53.770 54.840 -0.266 0.000 0.920 193 L CB 1.915 43.687 42.059 -0.479 0.000 1.472 193 L HN -0.056 nan 8.230 nan 0.000 0.426 194 F N 1.837 121.653 119.950 -0.223 0.000 2.563 194 F HA 0.845 5.372 4.527 -0.000 0.000 0.316 194 F C -1.860 173.895 175.800 -0.074 0.000 1.076 194 F CA -1.005 56.871 58.000 -0.208 0.000 0.921 194 F CB 1.494 40.401 39.000 -0.156 0.000 1.209 194 F HN 0.185 nan 8.300 nan 0.000 0.462 195 F N 3.344 123.363 119.950 0.116 0.000 2.520 195 F HA 0.586 5.113 4.527 -0.000 0.000 0.322 195 F C -0.720 175.100 175.800 0.032 0.000 1.103 195 F CA -1.960 56.066 58.000 0.042 0.000 0.926 195 F CB 2.216 41.254 39.000 0.063 0.000 1.154 195 F HN 0.469 nan 8.300 nan 0.000 0.453 196 L N 3.564 124.864 121.223 0.129 0.000 2.324 196 L HA 0.518 4.858 4.340 -0.000 0.000 0.274 196 L C 0.386 177.324 176.870 0.114 0.000 1.012 196 L CA -0.580 54.226 54.840 -0.058 0.000 0.859 196 L CB 1.088 42.803 42.059 -0.574 0.000 1.224 196 L HN 0.703 nan 8.230 nan 0.000 0.429 197 G N 2.401 111.321 108.800 0.201 0.000 2.348 197 G HA2 0.563 4.523 3.960 -0.000 0.000 0.312 197 G HA3 0.563 4.523 3.960 -0.000 0.000 0.312 197 G C 0.363 175.464 174.900 0.336 0.000 1.126 197 G CA -0.336 44.888 45.100 0.207 0.000 0.865 197 G HN 0.550 nan 8.290 nan 0.000 0.474 198 L N 1.122 122.529 121.223 0.307 0.000 2.546 198 L HA 0.211 4.551 4.340 -0.000 0.000 0.182 198 L C 2.083 179.046 176.870 0.154 0.000 1.167 198 L CA 0.546 55.535 54.840 0.249 0.000 0.845 198 L CB -0.447 41.753 42.059 0.234 0.000 1.134 198 L HN 0.644 nan 8.230 nan 0.000 0.500 199 T N -2.985 111.658 114.554 0.148 0.000 2.788 199 T HA 0.055 4.405 4.350 -0.000 0.000 0.287 199 T C 0.387 175.115 174.700 0.046 0.000 1.007 199 T CA -0.307 61.839 62.100 0.077 0.000 1.005 199 T CB 1.156 70.074 68.868 0.084 0.000 1.012 199 T HN 0.053 nan 8.240 nan 0.000 0.530 200 N N -0.960 117.745 118.700 0.008 0.000 2.170 200 N HA 0.244 4.984 4.740 -0.000 0.000 0.222 200 N C -0.438 175.067 175.510 -0.008 0.000 1.218 200 N CA -0.274 52.767 53.050 -0.015 0.000 0.889 200 N CB 0.747 39.218 38.487 -0.026 0.000 1.083 200 N HN 0.614 nan 8.380 nan 0.000 0.520 204 G N -0.754 107.927 108.800 -0.199 0.000 2.551 204 G HA2 0.363 4.323 3.960 -0.000 0.000 0.216 204 G HA3 0.363 4.323 3.960 -0.000 0.000 0.216 204 G C 0.156 174.713 174.900 -0.571 0.000 1.137 204 G CA 0.727 45.581 45.100 -0.410 0.000 0.798 204 G HN 0.270 nan 8.290 nan 0.000 0.536 205 F N -0.209 119.672 119.950 -0.117 0.000 2.493 205 F HA 0.422 4.949 4.527 -0.000 0.000 0.329 205 F C 1.006 176.768 175.800 -0.062 0.000 1.126 205 F CA -1.564 56.364 58.000 -0.120 0.000 0.937 205 F CB 2.098 40.990 39.000 -0.181 0.000 1.146 205 F HN -0.000 nan 8.300 nan 0.000 0.442 206 E N 2.089 122.383 120.200 0.157 0.000 2.152 206 E HA -0.031 4.319 4.350 -0.000 0.000 0.192 206 E C -0.196 176.452 176.600 0.078 0.000 0.983 206 E CA 1.014 57.469 56.400 0.091 0.000 0.818 206 E CB 0.389 30.129 29.700 0.066 0.000 0.758 206 E HN 0.471 nan 8.360 nan 0.000 0.467 207 K N 0.960 121.417 120.400 0.095 0.000 2.613 207 K HA 0.111 4.431 4.320 -0.000 0.000 0.248 207 K C 0.184 176.725 176.600 -0.098 0.000 0.959 207 K CA -0.230 56.059 56.287 0.003 0.000 0.855 207 K CB 1.868 34.353 32.500 -0.024 0.000 1.143 207 K HN -0.029 nan 8.250 nan 0.000 0.437 208 L N 3.060 124.163 121.223 -0.199 0.000 2.131 208 L HA 0.003 4.342 4.340 -0.000 0.000 0.210 208 L C 0.113 176.732 176.870 -0.419 0.000 1.092 208 L CA 1.670 56.199 54.840 -0.518 0.000 0.759 208 L CB 0.406 42.282 42.059 -0.306 0.000 0.903 208 L HN 0.357 nan 8.230 nan 0.000 0.435 209 V N -1.312 118.394 119.914 -0.346 0.000 3.012 209 V HA 0.316 4.436 4.120 -0.000 0.000 0.307 209 V C -1.845 174.085 176.094 -0.274 0.000 1.166 209 V CA -0.857 61.164 62.300 -0.465 0.000 0.974 209 V CB 2.035 33.415 31.823 -0.739 0.000 1.040 209 V HN -0.068 nan 8.190 nan 0.000 0.428 210 P HA -0.030 nan 4.420 nan 0.000 0.221 210 P C 0.257 177.526 177.300 -0.051 0.000 1.150 210 P CA 1.099 64.130 63.100 -0.114 0.000 0.800 210 P CB 0.143 31.787 31.700 -0.094 0.000 0.787 211 D N -2.191 118.195 120.400 -0.024 0.000 2.650 211 D HA 0.229 4.869 4.640 -0.000 0.000 0.265 211 D C 0.071 176.405 176.300 0.056 0.000 1.339 211 D CA -0.720 53.299 54.000 0.031 0.000 0.816 211 D CB -0.603 40.235 40.800 0.063 0.000 1.091 211 D HN -0.068 nan 8.370 nan 0.000 0.483 212 A N 0.893 123.729 122.820 0.026 0.000 2.462 212 A HA 0.445 4.765 4.320 -0.000 0.000 0.243 212 A C 0.303 177.920 177.584 0.054 0.000 1.076 212 A CA -0.048 52.022 52.037 0.055 0.000 0.773 212 A CB 0.555 19.564 19.000 0.016 0.000 1.010 212 A HN 0.086 nan 8.150 nan 0.000 0.493 213 K N 2.242 122.688 120.400 0.077 0.000 2.316 213 K HA 0.409 4.729 4.320 -0.000 0.000 0.251 213 K C 0.288 176.921 176.600 0.056 0.000 0.934 213 K CA -0.568 55.756 56.287 0.063 0.000 0.802 213 K CB 1.715 34.260 32.500 0.075 0.000 1.171 213 K HN 0.609 nan 8.250 nan 0.000 0.426 214 L N 0.642 121.882 121.223 0.027 0.000 2.418 214 L HA -0.072 4.268 4.340 -0.000 0.000 0.218 214 L C 0.724 177.599 176.870 0.009 0.000 1.125 214 L CA 0.979 55.825 54.840 0.011 0.000 0.835 214 L CB -0.144 41.892 42.059 -0.038 0.000 0.953 214 L HN 0.628 nan 8.230 nan 0.000 0.454 215 D N -2.251 118.158 120.400 0.016 0.000 2.673 215 D HA -0.051 4.588 4.640 -0.000 0.000 0.278 215 D C 0.593 176.901 176.300 0.014 0.000 1.393 215 D CA -0.034 53.969 54.000 0.005 0.000 0.805 215 D CB -0.119 40.683 40.800 0.003 0.000 1.110 215 D HN 0.235 nan 8.370 nan 0.000 0.476 216 D N -0.156 120.270 120.400 0.043 0.000 2.360 216 D HA 0.127 4.767 4.640 -0.000 0.000 0.210 216 D C 1.687 177.982 176.300 -0.009 0.000 1.047 216 D CA 0.615 54.672 54.000 0.094 0.000 0.854 216 D CB -0.166 40.764 40.800 0.218 0.000 0.936 216 D HN 0.286 nan 8.370 nan 0.000 0.514 217 G N -0.330 108.398 108.800 -0.119 0.000 2.159 217 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.256 217 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.256 217 G C -0.401 174.210 174.900 -0.482 0.000 0.977 217 G CA 0.263 45.173 45.100 -0.318 0.000 0.652 217 G HN 0.422 nan 8.290 nan 0.000 0.531 218 Y N -0.633 119.603 120.300 -0.106 0.000 2.364 218 Y HA 0.669 5.219 4.550 -0.000 0.000 0.340 218 Y C 0.595 176.469 175.900 -0.044 0.000 0.975 218 Y CA -1.402 56.660 58.100 -0.063 0.000 1.089 218 Y CB 0.983 39.458 38.460 0.025 0.000 1.192 218 Y HN 0.031 nan 8.280 nan 0.000 0.454 219 F N 0.952 121.038 119.950 0.227 0.000 2.506 219 F HA 0.097 4.624 4.527 -0.000 0.000 0.351 219 F C 1.024 176.948 175.800 0.207 0.000 1.136 219 F CA -0.175 57.936 58.000 0.185 0.000 1.298 219 F CB 0.514 39.607 39.000 0.155 0.000 1.145 219 F HN 0.325 nan 8.300 nan 0.000 0.593 220 T N 5.017 119.818 114.554 0.413 0.000 2.782 220 T HA 0.266 4.616 4.350 -0.000 0.000 0.298 220 T C -0.423 174.453 174.700 0.294 0.000 0.944 220 T CA -0.324 61.985 62.100 0.349 0.000 1.001 220 T CB -0.223 68.764 68.868 0.198 0.000 0.932 220 T HN 0.313 nan 8.240 nan 0.000 0.524 221 L N 6.692 128.080 121.223 0.276 0.000 2.261 221 L HA 0.480 4.820 4.340 -0.000 0.000 0.289 221 L C -0.822 176.136 176.870 0.145 0.000 1.059 221 L CA -0.254 54.657 54.840 0.118 0.000 0.816 221 L CB 0.056 42.081 42.059 -0.055 0.000 1.191 221 L HN 0.429 nan 8.230 nan 0.000 0.431 222 I N 7.105 127.759 120.570 0.141 0.000 2.406 222 I HA 0.374 4.544 4.170 -0.000 0.000 0.290 222 I C -0.331 175.781 176.117 -0.008 0.000 0.999 222 I CA -0.367 61.004 61.300 0.119 0.000 1.124 222 I CB 1.570 39.704 38.000 0.223 0.000 1.289 222 I HN 0.557 nan 8.210 nan 0.000 0.441 223 I N 6.458 126.961 120.570 -0.113 0.000 2.410 223 I HA 0.330 4.499 4.170 -0.000 0.000 0.286 223 I C -0.307 175.682 176.117 -0.213 0.000 1.009 223 I CA -0.835 60.319 61.300 -0.243 0.000 1.111 223 I CB 2.131 39.798 38.000 -0.554 0.000 1.262 223 I HN 0.112 nan 8.210 nan 0.000 0.443 224 V N 6.303 126.082 119.914 -0.224 0.000 2.348 224 V HA 0.226 4.346 4.120 -0.000 0.000 0.270 224 V C 0.473 176.482 176.094 -0.142 0.000 1.037 224 V CA -0.622 61.556 62.300 -0.203 0.000 0.872 224 V CB 0.674 32.271 31.823 -0.376 0.000 1.002 224 V HN 0.693 nan 8.190 nan 0.000 0.464 225 E N 3.042 123.205 120.200 -0.062 0.000 2.392 225 E HA 0.167 4.517 4.350 -0.000 0.000 0.256 225 E C 0.196 176.817 176.600 0.036 0.000 1.145 225 E CA -0.670 55.757 56.400 0.045 0.000 0.929 225 E CB 0.937 30.714 29.700 0.129 0.000 0.998 225 E HN 0.510 nan 8.360 nan 0.000 0.442 226 K N 1.228 121.674 120.400 0.076 0.000 2.504 226 K HA -0.036 4.284 4.320 -0.000 0.000 0.278 226 K C -1.029 175.599 176.600 0.046 0.000 1.025 226 K CA 0.540 56.857 56.287 0.050 0.000 1.093 226 K CB 0.238 32.778 32.500 0.065 0.000 0.873 226 K HN 0.290 nan 8.250 nan 0.000 0.483 227 S N 3.390 119.102 115.700 0.020 0.000 2.521 227 S HA 0.188 4.658 4.470 -0.000 0.000 0.295 227 S C -0.746 173.869 174.600 0.025 0.000 1.098 227 S CA -1.117 57.100 58.200 0.029 0.000 0.999 227 S CB 1.360 64.554 63.200 -0.010 0.000 1.034 227 S HN 0.872 nan 8.310 nan 0.000 0.483 228 N N 1.577 120.303 118.700 0.044 0.000 2.294 228 N HA 0.200 4.940 4.740 -0.000 0.000 0.248 228 N C 0.788 176.316 175.510 0.030 0.000 1.300 228 N CA -0.504 52.567 53.050 0.035 0.000 0.925 228 N CB -0.010 38.502 38.487 0.043 0.000 1.188 228 N HN 0.520 nan 8.380 nan 0.000 0.512 229 L N -1.209 120.028 121.223 0.024 0.000 2.131 229 L HA -0.112 4.228 4.340 -0.000 0.000 0.210 229 L C 2.361 179.250 176.870 0.031 0.000 1.092 229 L CA 1.575 56.426 54.840 0.018 0.000 0.759 229 L CB -0.696 41.371 42.059 0.013 0.000 0.903 229 L HN 0.799 nan 8.230 nan 0.000 0.435 230 A N -0.104 122.743 122.820 0.046 0.000 1.897 230 A HA -0.172 4.147 4.320 -0.000 0.000 0.215 230 A C 2.163 179.816 177.584 0.115 0.000 1.181 230 A CA 1.305 53.380 52.037 0.063 0.000 0.620 230 A CB -0.290 18.744 19.000 0.056 0.000 0.821 230 A HN 0.419 nan 8.150 nan 0.000 0.443 231 E N -0.561 119.716 120.200 0.129 0.000 2.072 231 E HA -0.159 4.191 4.350 -0.000 0.000 0.191 231 E C 1.928 178.525 176.600 -0.005 0.000 0.985 231 E CA 1.070 57.568 56.400 0.164 0.000 0.801 231 E CB -0.269 29.542 29.700 0.185 0.000 0.750 231 E HN 0.493 nan 8.360 nan 0.000 0.452 232 L N 0.998 122.215 121.223 -0.010 0.000 1.990 232 L HA -0.121 4.219 4.340 -0.000 0.000 0.213 232 L C 2.246 179.112 176.870 -0.006 0.000 1.072 232 L CA 2.463 57.278 54.840 -0.042 0.000 0.755 232 L CB -1.064 40.976 42.059 -0.032 0.000 0.889 232 L HN 0.120 nan 8.230 nan 0.000 0.432 233 G N -2.090 106.731 108.800 0.034 0.000 2.442 233 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.219 233 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.219 233 G C 1.642 176.614 174.900 0.120 0.000 1.141 233 G CA 1.063 46.198 45.100 0.058 0.000 0.763 233 G HN 0.701 nan 8.290 nan 0.000 0.554 234 H N -0.223 118.855 119.070 0.014 0.000 2.326 234 H HA 0.126 4.682 4.556 -0.000 0.000 0.301 234 H C 1.384 176.726 175.328 0.022 0.000 1.081 234 H CA -0.074 56.007 56.048 0.055 0.000 1.334 234 H CB 0.005 29.857 29.762 0.151 0.000 1.385 234 H HN 0.241 nan 8.280 nan 0.000 0.504 238 L N 1.797 123.111 121.223 0.151 0.000 2.093 238 L HA 0.085 4.425 4.340 -0.000 0.000 0.208 238 L C 3.003 179.989 176.870 0.193 0.000 1.085 238 L CA 1.646 56.572 54.840 0.144 0.000 0.755 238 L CB -0.573 41.546 42.059 0.100 0.000 0.904 238 L HN 0.393 nan 8.230 nan 0.000 0.435 239 A N 0.272 123.218 122.820 0.210 0.000 1.972 239 A HA -0.213 4.107 4.320 -0.000 0.000 0.219 239 A C 2.507 180.179 177.584 0.146 0.000 1.169 239 A CA 1.888 54.060 52.037 0.225 0.000 0.635 239 A CB -0.623 18.434 19.000 0.096 0.000 0.810 239 A HN 0.529 nan 8.150 nan 0.000 0.446 240 S N 0.233 115.981 115.700 0.080 0.000 2.474 240 S HA -0.124 4.345 4.470 -0.000 0.000 0.235 240 S C 1.526 176.163 174.600 0.062 0.000 0.997 240 S CA 0.963 59.184 58.200 0.035 0.000 0.949 240 S CB -0.268 62.947 63.200 0.025 0.000 0.766 240 S HN 0.761 nan 8.310 nan 0.000 0.517 241 R N 0.157 120.716 120.500 0.099 0.000 2.596 241 R HA 0.421 4.761 4.340 -0.000 0.000 0.369 241 R C 0.984 177.348 176.300 0.107 0.000 1.042 241 R CA 0.182 56.334 56.100 0.087 0.000 1.120 241 R CB -0.663 29.676 30.300 0.067 0.000 1.353 241 R HN 0.432 nan 8.270 nan 0.000 0.564 242 G N 1.740 110.655 108.800 0.193 0.000 2.246 242 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.273 242 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.273 242 G C 0.037 174.940 174.900 0.004 0.000 1.055 242 G CA 0.498 45.721 45.100 0.204 0.000 0.851 242 G HN 0.567 nan 8.290 nan 0.000 0.500 243 E N -0.521 119.703 120.200 0.040 0.000 2.693 243 E HA 0.083 4.433 4.350 -0.000 0.000 0.214 243 E C 1.824 178.366 176.600 -0.097 0.000 0.990 243 E CA 0.012 56.365 56.400 -0.077 0.000 1.047 243 E CB 0.062 29.765 29.700 0.005 0.000 1.039 243 E HN 0.802 nan 8.360 nan 0.000 0.475 244 H N -0.061 118.985 119.070 -0.039 0.000 2.422 244 H HA -0.104 4.452 4.556 -0.000 0.000 0.298 244 H C 1.854 177.184 175.328 0.003 0.000 1.098 244 H CA 1.799 57.838 56.048 -0.015 0.000 1.315 244 H CB -0.932 28.777 29.762 -0.088 0.000 1.382 244 H HN 0.094 nan 8.280 nan 0.000 0.523 245 T N -1.109 113.217 114.554 -0.380 0.000 3.163 245 T HA 0.040 4.390 4.350 -0.000 0.000 0.260 245 T C 1.560 176.234 174.700 -0.043 0.000 1.156 245 T CA 0.459 62.463 62.100 -0.159 0.000 1.072 245 T CB -0.068 68.657 68.868 -0.239 0.000 0.937 245 T HN 0.379 nan 8.240 nan 0.000 0.528 246 K N -0.022 120.350 120.400 -0.047 0.000 2.305 246 K HA 0.051 4.371 4.320 -0.000 0.000 0.199 246 K C 0.962 177.561 176.600 -0.001 0.000 1.047 246 K CA 0.039 56.316 56.287 -0.017 0.000 0.976 246 K CB -0.026 32.460 32.500 -0.024 0.000 0.765 246 K HN 0.501 nan 8.250 nan 0.000 0.474 247 H N 2.425 121.458 119.070 -0.062 0.000 2.803 247 H HA 0.025 4.581 4.556 -0.000 0.000 0.330 247 H C -1.739 173.580 175.328 -0.015 0.000 1.057 247 H CA -1.453 54.549 56.048 -0.077 0.000 1.458 247 H CB 1.409 31.108 29.762 -0.106 0.000 1.470 247 H HN -0.065 nan 8.280 nan 0.000 0.560 248 P HA -0.139 nan 4.420 nan 0.000 0.219 248 P C 0.790 178.141 177.300 0.085 0.000 1.146 248 P CA 1.130 64.188 63.100 -0.069 0.000 0.808 248 P CB 0.444 32.058 31.700 -0.142 0.000 0.779 249 K N -0.435 120.134 120.400 0.282 0.000 2.426 249 K HA 0.132 4.451 4.320 -0.000 0.000 0.193 249 K C 0.433 177.122 176.600 0.147 0.000 1.028 249 K CA 0.164 56.593 56.287 0.237 0.000 1.047 249 K CB 0.272 32.933 32.500 0.268 0.000 0.821 249 K HN 0.115 nan 8.250 nan 0.000 0.513 250 V N 3.170 123.193 119.914 0.182 0.000 2.304 250 V HA 0.251 4.371 4.120 -0.000 0.000 0.269 250 V C 0.255 176.404 176.094 0.092 0.000 1.036 250 V CA -0.568 61.810 62.300 0.130 0.000 0.840 250 V CB 0.556 32.508 31.823 0.214 0.000 1.036 250 V HN 0.041 nan 8.190 nan 0.000 0.466 251 I N 5.601 126.184 120.570 0.020 0.000 2.416 251 I HA 0.260 4.430 4.170 -0.000 0.000 0.288 251 I C -0.557 175.598 176.117 0.065 0.000 1.051 251 I CA -0.240 61.057 61.300 -0.004 0.000 1.375 251 I CB 0.602 38.526 38.000 -0.127 0.000 1.407 251 I HN 0.588 nan 8.210 nan 0.000 0.516 252 Y N 7.214 127.476 120.300 -0.064 0.000 2.326 252 Y HA 0.501 5.051 4.550 -0.000 0.000 0.329 252 Y C -0.898 174.959 175.900 -0.071 0.000 0.973 252 Y CA -0.971 57.090 58.100 -0.064 0.000 1.162 252 Y CB 0.872 39.301 38.460 -0.051 0.000 1.147 252 Y HN 0.497 nan 8.280 nan 0.000 0.456 253 E N 4.600 124.623 120.200 -0.295 0.000 2.343 253 E HA 0.381 4.731 4.350 -0.000 0.000 0.270 253 E C -1.322 175.115 176.600 -0.272 0.000 0.895 253 E CA -1.105 55.051 56.400 -0.406 0.000 0.767 253 E CB 2.646 32.202 29.700 -0.240 0.000 1.248 253 E HN 0.606 nan 8.360 nan 0.000 0.440 254 K N 0.732 120.977 120.400 -0.259 0.000 2.183 254 K HA 0.733 5.053 4.320 -0.000 0.000 0.274 254 K C -0.758 175.929 176.600 0.144 0.000 1.009 254 K CA -0.489 55.761 56.287 -0.063 0.000 0.888 254 K CB 1.645 33.932 32.500 -0.355 0.000 1.078 254 K HN 0.527 nan 8.250 nan 0.000 0.459 255 A N 2.526 125.589 122.820 0.404 0.000 2.574 255 A HA 0.305 4.625 4.320 -0.000 0.000 0.297 255 A C -0.237 177.613 177.584 0.444 0.000 1.062 255 A CA -0.794 51.530 52.037 0.479 0.000 0.686 255 A CB 1.272 20.525 19.000 0.421 0.000 1.285 255 A HN 0.756 nan 8.150 nan 0.000 0.403 256 K N 0.621 121.185 120.400 0.273 0.000 2.168 256 K HA 0.366 4.686 4.320 -0.000 0.000 0.201 256 K C 0.712 177.436 176.600 0.207 0.000 1.049 256 K CA 1.359 57.675 56.287 0.048 0.000 0.974 256 K CB 0.289 32.720 32.500 -0.116 0.000 0.792 256 K HN 0.755 nan 8.250 nan 0.000 0.463 257 A N 1.793 124.763 122.820 0.249 0.000 2.318 257 A HA 0.624 4.944 4.320 -0.000 0.000 0.317 257 A C -0.836 176.928 177.584 0.299 0.000 1.159 257 A CA -0.615 51.586 52.037 0.272 0.000 0.799 257 A CB 0.516 19.613 19.000 0.161 0.000 1.194 257 A HN 0.166 nan 8.150 nan 0.000 0.479 258 I N 2.518 123.290 120.570 0.337 0.000 2.500 258 I HA 0.248 4.418 4.170 -0.000 0.000 0.286 258 I C -0.779 175.505 176.117 0.278 0.000 1.063 258 I CA -0.349 61.111 61.300 0.267 0.000 1.062 258 I CB 2.107 40.185 38.000 0.130 0.000 1.223 258 I HN 0.712 nan 8.210 nan 0.000 0.435 259 N N 7.429 126.235 118.700 0.178 0.000 2.417 259 N HA 0.664 5.403 4.740 -0.000 0.000 0.274 259 N C -1.121 174.427 175.510 0.064 0.000 0.987 259 N CA -0.559 52.562 53.050 0.120 0.000 0.912 259 N CB 2.092 40.619 38.487 0.066 0.000 1.177 259 N HN 0.402 nan 8.380 nan 0.000 0.490 260 I N 1.601 122.196 120.570 0.042 0.000 2.465 260 I HA 0.434 4.604 4.170 -0.000 0.000 0.291 260 I C -0.269 175.817 176.117 -0.052 0.000 1.014 260 I CA -0.546 60.724 61.300 -0.051 0.000 1.093 260 I CB 1.666 39.547 38.000 -0.198 0.000 1.267 260 I HN 0.524 nan 8.210 nan 0.000 0.431 261 S N 3.448 119.107 115.700 -0.067 0.000 2.607 261 S HA 0.909 5.379 4.470 -0.000 0.000 0.273 261 S C -0.794 173.748 174.600 -0.096 0.000 1.148 261 S CA -0.688 57.450 58.200 -0.103 0.000 0.833 261 S CB 2.161 65.267 63.200 -0.157 0.000 1.130 261 S HN 0.729 nan 8.310 nan 0.000 0.470 262 S N -0.171 115.442 115.700 -0.146 0.000 2.543 262 S HA 0.580 5.049 4.470 -0.000 0.000 0.274 262 S C -0.693 173.804 174.600 -0.170 0.000 1.149 262 S CA -0.896 57.246 58.200 -0.097 0.000 0.866 262 S CB 0.132 63.346 63.200 0.025 0.000 1.111 262 S HN 0.548 nan 8.310 nan 0.000 0.457 263 F N 1.231 121.187 119.950 0.010 0.000 2.748 263 F HA 0.232 4.759 4.527 -0.000 0.000 0.299 263 F C 1.746 177.550 175.800 0.006 0.000 1.154 263 F CA 0.860 58.863 58.000 0.005 0.000 1.446 263 F CB 0.250 39.251 39.000 0.001 0.000 1.112 263 F HN 0.739 nan 8.300 nan 0.000 0.584 264 T N -1.007 113.632 114.554 0.142 0.000 2.932 264 T HA 0.140 4.489 4.350 -0.000 0.000 0.289 264 T C -0.753 173.972 174.700 0.043 0.000 1.039 264 T CA -0.912 61.241 62.100 0.087 0.000 1.024 264 T CB 1.111 70.028 68.868 0.082 0.000 1.090 264 T HN -0.129 nan 8.240 nan 0.000 0.496 265 D N 2.684 123.101 120.400 0.027 0.000 2.389 265 D HA 0.235 4.875 4.640 -0.000 0.000 0.247 265 D C -0.746 175.544 176.300 -0.016 0.000 1.128 265 D CA 0.180 54.183 54.000 0.005 0.000 0.884 265 D CB 0.472 41.275 40.800 0.006 0.000 1.194 265 D HN 0.393 nan 8.370 nan 0.000 0.441 266 L N 2.463 123.665 121.223 -0.035 0.000 2.410 266 L HA 0.301 4.641 4.340 -0.000 0.000 0.270 266 L C 0.490 177.265 176.870 -0.158 0.000 0.983 266 L CA -0.736 54.045 54.840 -0.098 0.000 0.822 266 L CB 1.747 43.791 42.059 -0.025 0.000 1.285 266 L HN 0.483 nan 8.230 nan 0.000 0.409 267 Q N 2.987 122.584 119.800 -0.339 0.000 2.293 267 Q HA 0.587 4.926 4.340 -0.000 0.000 0.251 267 Q C -1.246 174.442 176.000 -0.520 0.000 0.930 267 Q CA -0.296 55.311 55.803 -0.326 0.000 0.893 267 Q CB 1.696 30.221 28.738 -0.354 0.000 1.215 267 Q HN 0.435 nan 8.270 nan 0.000 0.425 268 L N 2.317 123.389 121.223 -0.252 0.000 2.362 268 L HA 0.550 4.890 4.340 -0.000 0.000 0.271 268 L C -0.252 176.611 176.870 -0.012 0.000 1.002 268 L CA -0.769 53.973 54.840 -0.163 0.000 0.818 268 L CB 2.391 44.361 42.059 -0.149 0.000 1.298 268 L HN 0.930 nan 8.230 nan 0.000 0.420 269 N N 2.197 120.975 118.700 0.131 0.000 2.314 269 N HA 0.574 5.314 4.740 -0.000 0.000 0.294 269 N C -1.929 173.577 175.510 -0.007 0.000 1.029 269 N CA -0.211 52.917 53.050 0.129 0.000 0.845 269 N CB 2.254 40.873 38.487 0.221 0.000 1.321 269 N HN 0.297 nan 8.380 nan 0.000 0.481 270 V N 3.100 122.995 119.914 -0.032 0.000 2.482 270 V HA 0.229 4.348 4.120 -0.000 0.000 0.295 270 V C -0.597 175.508 176.094 0.018 0.000 1.026 270 V CA -0.630 61.612 62.300 -0.095 0.000 0.856 270 V CB 1.355 33.089 31.823 -0.148 0.000 1.001 270 V HN 0.746 nan 8.190 nan 0.000 0.424 271 D N 4.292 124.727 120.400 0.059 0.000 2.708 271 D HA -0.185 4.455 4.640 -0.000 0.000 0.236 271 D C 1.329 177.710 176.300 0.135 0.000 1.146 271 D CA 1.992 56.071 54.000 0.131 0.000 0.662 271 D CB -1.068 39.830 40.800 0.162 0.000 1.059 271 D HN 1.463 nan 8.370 nan 0.000 0.428 272 G N -1.257 107.618 108.800 0.125 0.000 2.159 272 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.256 272 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.256 272 G C 0.013 174.994 174.900 0.136 0.000 0.977 272 G CA 0.500 45.704 45.100 0.174 0.000 0.652 272 G HN 0.423 nan 8.290 nan 0.000 0.531 273 E N -1.188 119.081 120.200 0.114 0.000 2.343 273 E HA 0.410 4.760 4.350 -0.000 0.000 0.270 273 E C -0.795 175.898 176.600 0.154 0.000 0.895 273 E CA -1.207 55.270 56.400 0.129 0.000 0.767 273 E CB 1.318 31.082 29.700 0.106 0.000 1.248 273 E HN 0.156 nan 8.360 nan 0.000 0.440 274 Y N 0.818 121.153 120.300 0.059 0.000 2.745 274 Y HA 0.170 4.720 4.550 -0.000 0.000 0.335 274 Y C 1.154 177.074 175.900 0.034 0.000 1.212 274 Y CA 0.759 58.894 58.100 0.059 0.000 1.535 274 Y CB 0.424 38.915 38.460 0.052 0.000 1.220 274 Y HN 0.599 nan 8.280 nan 0.000 0.531 275 G N 3.702 112.251 108.800 -0.418 0.000 3.605 275 G HA2 0.443 4.402 3.960 -0.000 0.000 0.277 275 G HA3 0.443 4.402 3.960 -0.000 0.000 0.277 275 G C 0.720 175.308 174.900 -0.520 0.000 1.093 275 G CA 0.278 45.165 45.100 -0.356 0.000 0.821 275 G HN 1.337 nan 8.290 nan 0.000 0.532 276 G N 0.237 108.400 108.800 -1.061 0.000 2.496 276 G HA2 -0.215 3.744 3.960 -0.000 0.000 0.243 276 G HA3 -0.215 3.744 3.960 -0.000 0.000 0.243 276 G C -0.163 174.458 174.900 -0.465 0.000 1.176 276 G CA 0.164 44.834 45.100 -0.717 0.000 0.940 276 G HN 0.669 nan 8.290 nan 0.000 0.573 277 K N -0.660 119.612 120.400 -0.213 0.000 2.443 277 K HA 0.728 5.048 4.320 -0.000 0.000 0.251 277 K C 0.085 176.634 176.600 -0.086 0.000 0.972 277 K CA -0.979 55.245 56.287 -0.105 0.000 0.833 277 K CB 1.415 33.889 32.500 -0.043 0.000 1.317 277 K HN 0.519 nan 8.250 nan 0.000 0.441 278 L N 3.012 124.206 121.223 -0.049 0.000 2.453 278 L HA 0.358 4.698 4.340 -0.000 0.000 0.261 278 L C -1.711 175.119 176.870 -0.066 0.000 1.179 278 L CA -1.827 52.988 54.840 -0.041 0.000 0.813 278 L CB 0.555 42.609 42.059 -0.007 0.000 1.110 278 L HN 0.642 nan 8.230 nan 0.000 0.466 279 P HA 0.295 nan 4.420 nan 0.000 0.277 279 P C -1.475 175.758 177.300 -0.112 0.000 1.240 279 P CA -0.442 62.606 63.100 -0.087 0.000 0.798 279 P CB 1.332 32.971 31.700 -0.101 0.000 0.979 280 A N 2.250 125.001 122.820 -0.115 0.000 2.375 280 A HA 0.495 4.814 4.320 -0.000 0.000 0.295 280 A C -0.752 176.654 177.584 -0.296 0.000 1.066 280 A CA -0.690 51.181 52.037 -0.276 0.000 0.722 280 A CB 0.601 19.397 19.000 -0.340 0.000 1.206 280 A HN 0.468 nan 8.150 nan 0.000 0.435 281 N N 1.377 119.874 118.700 -0.339 0.000 2.426 281 N HA 0.630 5.369 4.740 -0.000 0.000 0.275 281 N C -1.373 173.957 175.510 -0.300 0.000 1.019 281 N CA 0.162 53.101 53.050 -0.184 0.000 0.941 281 N CB 0.650 39.081 38.487 -0.092 0.000 1.123 281 N HN 0.469 nan 8.380 nan 0.000 0.486 282 F N 1.234 121.224 119.950 0.067 0.000 2.469 282 F HA 0.538 5.065 4.527 -0.000 0.000 0.332 282 F C 0.216 176.200 175.800 0.307 0.000 1.103 282 F CA -0.769 57.333 58.000 0.170 0.000 0.979 282 F CB 1.711 40.726 39.000 0.025 0.000 1.137 282 F HN 0.054 nan 8.300 nan 0.000 0.463 283 L N 2.858 124.411 121.223 0.550 0.000 2.438 283 L HA 0.400 4.740 4.340 -0.000 0.000 0.270 283 L C -0.981 176.028 176.870 0.231 0.000 0.972 283 L CA -0.733 54.326 54.840 0.364 0.000 0.831 283 L CB 1.979 44.129 42.059 0.152 0.000 1.273 283 L HN 0.649 nan 8.230 nan 0.000 0.405 284 N N 4.227 122.830 118.700 -0.163 0.000 2.420 284 N HA 0.282 5.022 4.740 -0.000 0.000 0.262 284 N C -0.908 174.435 175.510 -0.279 0.000 1.144 284 N CA -0.385 52.301 53.050 -0.606 0.000 0.952 284 N CB 0.626 38.526 38.487 -0.979 0.000 1.081 284 N HN 0.478 nan 8.380 nan 0.000 0.480 285 L N 3.029 124.120 121.223 -0.220 0.000 2.334 285 L HA 0.200 4.540 4.340 -0.000 0.000 0.286 285 L C 0.673 177.486 176.870 -0.094 0.000 1.108 285 L CA -0.370 54.381 54.840 -0.149 0.000 0.875 285 L CB 0.310 42.195 42.059 -0.290 0.000 1.246 285 L HN 0.601 nan 8.230 nan 0.000 0.439 286 E N 4.938 125.083 120.200 -0.092 0.000 2.417 286 E HA 0.000 4.350 4.350 -0.000 0.000 0.261 286 E C 0.008 176.598 176.600 -0.018 0.000 1.000 286 E CA -0.225 56.123 56.400 -0.086 0.000 0.919 286 E CB 0.314 29.947 29.700 -0.112 0.000 0.955 286 E HN 0.408 nan 8.360 nan 0.000 0.455 287 R N 2.422 122.912 120.500 -0.018 0.000 3.322 287 R HA -0.277 4.063 4.340 -0.000 0.000 0.253 287 R C 0.306 176.606 176.300 0.000 0.000 0.987 287 R CA 0.739 56.833 56.100 -0.010 0.000 0.666 287 R CB -1.999 28.285 30.300 -0.026 0.000 1.072 287 R HN 0.680 nan 8.270 nan 0.000 0.447 288 H N 0.027 119.055 119.070 -0.071 0.000 2.448 288 H HA 0.170 4.726 4.556 -0.000 0.000 0.292 288 H C 0.551 175.829 175.328 -0.084 0.000 1.035 288 H CA 1.040 57.040 56.048 -0.080 0.000 1.349 288 H CB 0.544 30.251 29.762 -0.091 0.000 1.425 288 H HN 0.132 nan 8.280 nan 0.000 0.539 289 I N 1.610 122.172 120.570 -0.014 0.000 2.382 289 I HA 0.113 4.283 4.170 -0.000 0.000 0.286 289 I C -0.528 175.545 176.117 -0.073 0.000 1.002 289 I CA -0.779 60.488 61.300 -0.056 0.000 1.135 289 I CB 1.163 39.167 38.000 0.008 0.000 1.288 289 I HN 0.178 nan 8.210 nan 0.000 0.448 290 D N 5.914 126.234 120.400 -0.134 0.000 2.325 290 D HA 0.291 4.931 4.640 -0.000 0.000 0.251 290 D C -0.781 175.384 176.300 -0.226 0.000 1.196 290 D CA 0.221 54.114 54.000 -0.178 0.000 0.866 290 D CB 1.308 41.984 40.800 -0.206 0.000 1.101 290 D HN 0.268 nan 8.370 nan 0.000 0.476 291 V N 5.435 125.223 119.914 -0.211 0.000 2.638 291 V HA 0.426 4.546 4.120 -0.000 0.000 0.306 291 V C -0.928 175.056 176.094 -0.183 0.000 1.052 291 V CA -0.847 61.353 62.300 -0.166 0.000 0.885 291 V CB 1.139 32.994 31.823 0.053 0.000 0.999 291 V HN 0.313 nan 8.190 nan 0.000 0.424 292 F N 5.277 125.242 119.950 0.024 0.000 2.578 292 F HA 0.582 5.109 4.527 -0.000 0.000 0.376 292 F C 0.880 176.695 175.800 0.026 0.000 1.085 292 F CA 1.051 59.072 58.000 0.035 0.000 1.260 292 F CB 0.621 39.647 39.000 0.044 0.000 1.095 292 F HN 0.750 nan 8.300 nan 0.000 0.573 293 A N 5.201 128.155 122.820 0.222 0.000 2.498 293 A HA 0.751 5.071 4.320 -0.000 0.000 0.298 293 A C -2.798 174.933 177.584 0.244 0.000 1.075 293 A CA -1.948 50.174 52.037 0.142 0.000 0.714 293 A CB 1.450 20.407 19.000 -0.072 0.000 1.299 293 A HN 0.401 nan 8.150 nan 0.000 0.407 294 P HA 0.043 nan 4.420 nan 0.000 0.264 294 P C -0.073 177.301 177.300 0.123 0.000 1.193 294 P CA 0.179 63.363 63.100 0.139 0.000 0.763 294 P CB 0.502 32.258 31.700 0.094 0.000 0.810 295 N N 1.961 120.646 118.700 -0.025 0.000 2.467 295 N HA -0.127 4.613 4.740 -0.000 0.000 0.184 295 N C 0.411 175.802 175.510 -0.198 0.000 1.106 295 N CA 0.661 53.579 53.050 -0.220 0.000 0.892 295 N CB -0.643 37.444 38.487 -0.666 0.000 0.969 295 N HN 0.312 nan 8.380 nan 0.000 0.454 296 D N -0.263 120.066 120.400 -0.119 0.000 2.369 296 D HA 0.123 4.763 4.640 -0.000 0.000 0.211 296 D C -0.114 176.125 176.300 -0.102 0.000 1.077 296 D CA -0.327 53.610 54.000 -0.105 0.000 0.842 296 D CB 0.009 40.763 40.800 -0.077 0.000 0.947 296 D HN 0.326 nan 8.370 nan 0.000 0.509 297 I N 0.937 121.444 120.570 -0.104 0.000 2.447 297 I HA 0.218 4.388 4.170 -0.000 0.000 0.287 297 I C -0.408 175.639 176.117 -0.117 0.000 1.023 297 I CA -1.358 59.861 61.300 -0.136 0.000 1.083 297 I CB 2.683 40.559 38.000 -0.206 0.000 1.245 297 I HN -0.328 nan 8.210 nan 0.000 0.434 298 V N 5.539 125.384 119.914 -0.115 0.000 2.479 298 V HA 0.066 4.186 4.120 -0.000 0.000 0.281 298 V C 0.446 176.524 176.094 -0.026 0.000 1.031 298 V CA -0.129 62.127 62.300 -0.072 0.000 1.038 298 V CB 0.691 32.478 31.823 -0.061 0.000 0.981 298 V HN 0.651 nan 8.190 nan 0.000 0.478 299 N N 4.299 123.040 118.700 0.068 0.000 2.414 299 N HA 0.153 4.893 4.740 -0.000 0.000 0.256 299 N C 1.028 176.602 175.510 0.106 0.000 1.029 299 N CA -0.199 52.942 53.050 0.152 0.000 0.948 299 N CB 1.281 39.905 38.487 0.228 0.000 1.102 299 N HN 0.667 nan 8.380 nan 0.000 0.496 300 E N 2.030 122.291 120.200 0.102 0.000 2.268 300 E HA -0.155 4.195 4.350 -0.000 0.000 0.195 300 E C 0.135 176.770 176.600 0.057 0.000 0.995 300 E CA 0.914 57.353 56.400 0.065 0.000 0.836 300 E CB 0.309 30.043 29.700 0.057 0.000 0.763 300 E HN 0.592 nan 8.360 nan 0.000 0.491 301 E N 0.205 120.442 120.200 0.061 0.000 2.476 301 E HA 0.132 4.482 4.350 -0.000 0.000 0.191 301 E C -0.353 176.269 176.600 0.037 0.000 1.064 301 E CA 0.056 56.477 56.400 0.035 0.000 0.866 301 E CB 0.356 30.059 29.700 0.005 0.000 0.952 301 E HN 0.071 nan 8.360 nan 0.000 0.492 302 L N 0.473 121.730 121.223 0.056 0.000 2.341 302 L HA 0.389 4.728 4.340 -0.000 0.000 0.278 302 L C 0.907 177.814 176.870 0.062 0.000 1.005 302 L CA -0.482 54.393 54.840 0.059 0.000 0.818 302 L CB 1.604 43.716 42.059 0.089 0.000 1.259 302 L HN 0.036 nan 8.230 nan 0.000 0.418 303 I N 1.263 121.866 120.570 0.054 0.000 2.286 303 I HA -0.115 4.055 4.170 -0.000 0.000 0.245 303 I C 1.078 177.228 176.117 0.055 0.000 1.104 303 I CA 0.914 62.244 61.300 0.051 0.000 1.397 303 I CB -0.033 37.997 38.000 0.050 0.000 1.072 303 I HN 0.617 nan 8.210 nan 0.000 0.417 304 N N 2.103 120.840 118.700 0.063 0.000 2.437 304 N HA 0.063 4.803 4.740 -0.000 0.000 0.243 304 N C -0.544 175.051 175.510 0.142 0.000 1.041 304 N CA 0.193 53.290 53.050 0.078 0.000 0.940 304 N CB 0.351 38.874 38.487 0.061 0.000 1.133 304 N HN 0.147 nan 8.380 nan 0.000 0.506 305 N N 2.642 121.415 118.700 0.121 0.000 2.401 305 N HA 0.069 4.809 4.740 -0.000 0.000 0.264 305 N C -0.307 175.213 175.510 0.016 0.000 1.238 305 N CA -0.262 52.855 53.050 0.112 0.000 0.889 305 N CB 0.589 39.083 38.487 0.011 0.000 1.196 305 N HN 0.518 nan 8.380 nan 0.000 0.511 306 D N 0.001 120.470 120.400 0.113 0.000 2.310 306 D HA -0.141 4.499 4.640 -0.000 0.000 0.212 306 D C 1.863 178.226 176.300 0.104 0.000 0.965 306 D CA 0.921 54.968 54.000 0.078 0.000 0.879 306 D CB 0.009 40.860 40.800 0.086 0.000 0.921 306 D HN 0.564 nan 8.370 nan 0.000 0.510 307 H N -0.258 118.860 119.070 0.080 0.000 2.524 307 H HA 0.031 4.586 4.556 -0.000 0.000 0.282 307 H C 0.385 175.778 175.328 0.108 0.000 1.016 307 H CA 0.218 56.353 56.048 0.145 0.000 1.270 307 H CB -0.468 29.372 29.762 0.130 0.000 1.394 307 H HN -0.117 nan 8.280 nan 0.000 0.568 308 V N 2.419 122.030 119.914 -0.504 0.000 2.461 308 V HA 0.255 4.375 4.120 -0.000 0.000 0.275 308 V C 0.351 176.334 176.094 -0.186 0.000 1.047 308 V CA 0.241 62.295 62.300 -0.410 0.000 0.955 308 V CB 0.787 32.357 31.823 -0.423 0.000 0.988 308 V HN 0.604 nan 8.190 nan 0.000 0.471 309 D N 2.266 122.560 120.400 -0.177 0.000 2.325 309 D HA 0.435 5.075 4.640 -0.000 0.000 0.251 309 D C 1.001 177.250 176.300 -0.085 0.000 1.196 309 D CA 0.189 54.131 54.000 -0.097 0.000 0.866 309 D CB 0.798 41.540 40.800 -0.098 0.000 1.101 309 D HN 0.865 nan 8.370 nan 0.000 0.476 310 D N 1.483 121.849 120.400 -0.056 0.000 2.265 310 D HA -0.167 4.473 4.640 -0.000 0.000 0.208 310 D C 1.349 177.624 176.300 -0.041 0.000 0.977 310 D CA 1.061 55.032 54.000 -0.048 0.000 0.871 310 D CB -0.351 40.431 40.800 -0.032 0.000 0.925 310 D HN 0.442 nan 8.370 nan 0.000 0.485 311 N N -0.904 117.775 118.700 -0.036 0.000 2.370 311 N HA 0.245 4.985 4.740 -0.000 0.000 0.198 311 N C -0.303 175.185 175.510 -0.037 0.000 1.156 311 N CA 0.102 53.135 53.050 -0.029 0.000 0.839 311 N CB 0.842 39.318 38.487 -0.018 0.000 0.989 311 N HN 0.406 nan 8.380 nan 0.000 0.468 312 L N 0.000 121.192 121.223 -0.052 0.000 2.949 312 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 312 L CA 0.000 54.805 54.840 -0.058 0.000 0.813 312 L CB 0.000 42.013 42.059 -0.076 0.000 0.961 312 L HN 0.000 nan 8.230 nan 0.000 0.502