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 2g9x_1_C DATA FIRST_RESID 0 DATA SEQUENCE SMENFQKVEK IGEGTYGVVY KARNKLTGEV VALKKIRLDT ETEGVPSTAI DATA SEQUENCE REISLLKELN HPNIVKLLDV IHTENKLYLV FEFLHQDLKK FMDASALTGI DATA SEQUENCE PLPLIKSYLF QLLQGLAFCH SHRVLHRDLK PQNLLINTEG AIKLADFGLA DATA SEQUENCE RAFGVPVRTY XHEVVTLWYR APEILLGCKY YSTAVDIWSL GCIFAEMVTR DATA SEQUENCE RALFPGDSEI DQLFRIFRTL GTPDXXXXXX XXXXXXXXXX XXXXXXXXFS DATA SEQUENCE KVVPPLDEDG RSLLSQMLHY DPNKRISAKA ALAHPFFQDV TKPVPHLRL 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.597 174.600 -0.005 0.000 1.055 0 S CA 0.000 58.200 58.200 0.000 0.000 1.107 0 S CB 0.000 63.206 63.200 0.011 0.000 0.593 1 M N 2.555 122.121 119.600 -0.057 0.000 2.495 1 M HA 0.290 4.768 4.480 -0.004 0.000 0.237 1 M C 1.603 177.916 176.300 0.022 0.000 1.131 1 M CA 0.485 55.753 55.300 -0.054 0.000 1.032 1 M CB -1.048 31.365 32.600 -0.312 0.000 1.513 1 M HN 0.511 nan 8.290 nan 0.000 0.488 2 E N 1.473 121.663 120.200 -0.017 0.000 2.136 2 E HA -0.280 4.068 4.350 -0.004 0.000 0.202 2 E C 1.169 177.727 176.600 -0.071 0.000 1.019 2 E CA 1.723 58.100 56.400 -0.038 0.000 0.819 2 E CB 0.083 29.757 29.700 -0.042 0.000 0.739 2 E HN 0.427 nan 8.360 nan 0.000 0.458 3 N N -0.449 118.169 118.700 -0.136 0.000 2.396 3 N HA -0.041 4.696 4.740 -0.004 0.000 0.180 3 N C -0.175 175.114 175.510 -0.369 0.000 1.028 3 N CA 0.601 53.475 53.050 -0.293 0.000 0.893 3 N CB -0.117 38.096 38.487 -0.456 0.000 0.967 3 N HN 0.064 nan 8.380 nan 0.000 0.440 4 F N 0.681 120.571 119.950 -0.101 0.000 2.394 4 F HA 0.292 4.818 4.527 -0.003 0.000 0.340 4 F C 0.761 176.501 175.800 -0.099 0.000 1.105 4 F CA -0.821 57.117 58.000 -0.103 0.000 1.124 4 F CB 1.046 39.968 39.000 -0.131 0.000 1.145 4 F HN -0.194 nan 8.300 nan 0.000 0.505 5 Q N 3.532 123.391 119.800 0.099 0.000 2.339 5 Q HA 0.341 4.679 4.340 -0.004 0.000 0.268 5 Q C -1.241 174.772 176.000 0.022 0.000 1.027 5 Q CA -0.778 55.041 55.803 0.026 0.000 0.759 5 Q CB 1.177 29.911 28.738 -0.008 0.000 1.244 5 Q HN 0.497 nan 8.270 nan 0.000 0.464 6 K N 1.973 122.367 120.400 -0.010 0.000 2.295 6 K HA 0.246 4.563 4.320 -0.004 0.000 0.270 6 K C 0.104 176.707 176.600 0.004 0.000 1.011 6 K CA -0.027 56.249 56.287 -0.019 0.000 0.953 6 K CB 1.109 33.543 32.500 -0.110 0.000 0.956 6 K HN 0.552 nan 8.250 nan 0.000 0.477 7 V N 1.344 121.272 119.914 0.024 0.000 2.854 7 V HA 0.053 4.170 4.120 -0.004 0.000 0.236 7 V C 0.061 176.184 176.094 0.047 0.000 1.157 7 V CA 0.733 63.041 62.300 0.013 0.000 1.187 7 V CB -0.030 31.775 31.823 -0.031 0.000 0.949 7 V HN 0.946 nan 8.190 nan 0.000 0.488 8 E N -0.091 120.164 120.200 0.091 0.000 2.429 8 E HA 0.345 4.692 4.350 -0.004 0.000 0.280 8 E C -1.237 175.473 176.600 0.184 0.000 1.068 8 E CA -0.895 55.574 56.400 0.115 0.000 0.837 8 E CB 2.121 31.862 29.700 0.067 0.000 1.357 8 E HN 0.087 nan 8.360 nan 0.000 0.455 9 K N 1.461 121.935 120.400 0.124 0.000 2.234 9 K HA 0.314 4.632 4.320 -0.004 0.000 0.282 9 K C 0.289 176.852 176.600 -0.061 0.000 1.039 9 K CA -0.289 55.976 56.287 -0.037 0.000 0.928 9 K CB 0.755 33.199 32.500 -0.093 0.000 1.039 9 K HN 0.582 nan 8.250 nan 0.000 0.470 10 I N 2.014 122.514 120.570 -0.116 0.000 2.556 10 I HA 0.171 4.338 4.170 -0.004 0.000 0.251 10 I C 1.104 177.162 176.117 -0.099 0.000 1.105 10 I CA 0.654 61.919 61.300 -0.059 0.000 1.436 10 I CB 0.325 38.314 38.000 -0.019 0.000 1.139 10 I HN 0.893 nan 8.210 nan 0.000 0.438 11 G N 0.430 109.131 108.800 -0.166 0.000 2.327 11 G HA2 0.216 4.173 3.960 -0.004 0.000 0.291 11 G HA3 0.216 4.173 3.960 -0.004 0.000 0.291 11 G C -1.707 173.085 174.900 -0.179 0.000 1.290 11 G CA -0.765 44.247 45.100 -0.148 0.000 0.857 11 G HN 0.102 nan 8.290 nan 0.000 0.520 12 E N -0.191 119.925 120.200 -0.141 0.000 2.216 12 E HA 0.540 4.887 4.350 -0.004 0.000 0.260 12 E C 0.522 177.051 176.600 -0.118 0.000 0.880 12 E CA -0.511 55.806 56.400 -0.138 0.000 0.765 12 E CB 2.046 31.682 29.700 -0.108 0.000 1.174 12 E HN 0.742 nan 8.360 nan 0.000 0.417 13 G N 1.322 110.038 108.800 -0.140 0.000 2.829 13 G HA2 0.014 3.972 3.960 -0.004 0.000 0.173 13 G HA3 0.014 3.972 3.960 -0.004 0.000 0.173 13 G C 0.932 175.789 174.900 -0.071 0.000 1.476 13 G CA -0.040 44.992 45.100 -0.114 0.000 1.072 13 G HN 0.405 nan 8.290 nan 0.000 0.577 14 T N -0.130 114.407 114.554 -0.029 0.000 2.635 14 T HA -0.057 4.291 4.350 -0.004 0.000 0.267 14 T C 0.461 175.253 174.700 0.154 0.000 1.040 14 T CA 2.279 64.421 62.100 0.071 0.000 1.156 14 T CB -0.490 68.464 68.868 0.143 0.000 0.863 14 T HN 0.545 nan 8.240 nan 0.000 0.430 15 Y N -1.186 119.102 120.300 -0.020 0.000 2.581 15 Y HA 0.648 5.196 4.550 -0.004 0.000 0.345 15 Y C 0.279 176.170 175.900 -0.015 0.000 1.036 15 Y CA -1.402 56.689 58.100 -0.015 0.000 1.042 15 Y CB 0.911 39.369 38.460 -0.004 0.000 1.289 15 Y HN 0.404 nan 8.280 nan 0.000 0.471 16 G N 0.276 109.056 108.800 -0.034 0.000 2.642 16 G HA2 0.071 4.028 3.960 -0.004 0.000 0.231 16 G HA3 0.071 4.028 3.960 -0.004 0.000 0.231 16 G C -1.796 173.021 174.900 -0.138 0.000 1.338 16 G CA -0.392 44.643 45.100 -0.108 0.000 0.883 16 G HN 1.310 nan 8.290 nan 0.000 0.570 17 V N -0.679 119.156 119.914 -0.131 0.000 2.760 17 V HA 0.639 4.757 4.120 -0.004 0.000 0.309 17 V C 0.166 176.129 176.094 -0.218 0.000 1.077 17 V CA -0.702 61.477 62.300 -0.201 0.000 0.910 17 V CB 1.892 33.590 31.823 -0.208 0.000 1.008 17 V HN 1.054 nan 8.190 nan 0.000 0.424 18 V N 4.582 124.311 119.914 -0.309 0.000 2.417 18 V HA 0.570 4.687 4.120 -0.004 0.000 0.291 18 V C -1.109 174.812 176.094 -0.288 0.000 1.024 18 V CA -0.601 61.587 62.300 -0.186 0.000 0.861 18 V CB 1.449 33.188 31.823 -0.141 0.000 0.985 18 V HN 0.765 nan 8.190 nan 0.000 0.436 19 Y N 2.169 122.492 120.300 0.037 0.000 2.524 19 Y HA 0.501 5.048 4.550 -0.004 0.000 0.344 19 Y C 0.240 176.176 175.900 0.060 0.000 1.012 19 Y CA -1.060 57.066 58.100 0.044 0.000 1.068 19 Y CB 1.688 40.173 38.460 0.040 0.000 1.249 19 Y HN 0.446 nan 8.280 nan 0.000 0.468 20 K N 1.894 122.420 120.400 0.211 0.000 2.276 20 K HA 0.751 5.068 4.320 -0.004 0.000 0.285 20 K C -1.014 175.599 176.600 0.023 0.000 1.062 20 K CA -0.092 56.232 56.287 0.062 0.000 0.918 20 K CB 0.286 32.760 32.500 -0.043 0.000 1.055 20 K HN 0.837 nan 8.250 nan 0.000 0.477 21 A N 4.085 126.896 122.820 -0.015 0.000 2.532 21 A HA 0.676 4.993 4.320 -0.004 0.000 0.290 21 A C -1.412 176.192 177.584 0.034 0.000 1.143 21 A CA -1.024 51.028 52.037 0.025 0.000 0.728 21 A CB 1.362 20.398 19.000 0.060 0.000 1.317 21 A HN 0.904 nan 8.150 nan 0.000 0.414 22 R N 1.155 121.706 120.500 0.085 0.000 2.621 22 R HA 0.451 4.788 4.340 -0.004 0.000 0.284 22 R C -1.294 175.035 176.300 0.048 0.000 0.998 22 R CA -0.696 55.436 56.100 0.052 0.000 0.895 22 R CB 1.319 31.599 30.300 -0.032 0.000 1.195 22 R HN 0.612 nan 8.270 nan 0.000 0.450 23 N N 2.821 121.498 118.700 -0.038 0.000 2.431 23 N HA 0.016 4.753 4.740 -0.004 0.000 0.265 23 N C -0.057 175.339 175.510 -0.190 0.000 1.184 23 N CA 0.218 53.097 53.050 -0.284 0.000 0.943 23 N CB 1.167 39.482 38.487 -0.286 0.000 1.080 23 N HN 0.702 nan 8.380 nan 0.000 0.477 24 K N 2.992 123.267 120.400 -0.208 0.000 2.283 24 K HA -0.013 4.304 4.320 -0.004 0.000 0.202 24 K C 1.348 177.876 176.600 -0.121 0.000 1.048 24 K CA 0.841 57.048 56.287 -0.134 0.000 0.948 24 K CB 0.326 32.755 32.500 -0.119 0.000 0.742 24 K HN 0.525 nan 8.250 nan 0.000 0.458 25 L N -0.199 120.933 121.223 -0.151 0.000 2.200 25 L HA -0.067 4.270 4.340 -0.004 0.000 0.200 25 L C 2.499 179.313 176.870 -0.093 0.000 1.072 25 L CA 1.193 55.963 54.840 -0.116 0.000 0.787 25 L CB -0.234 41.747 42.059 -0.129 0.000 0.957 25 L HN 0.230 nan 8.230 nan 0.000 0.459 26 T N -4.282 110.210 114.554 -0.103 0.000 3.051 26 T HA 0.193 4.541 4.350 -0.004 0.000 0.255 26 T C 1.496 176.165 174.700 -0.052 0.000 1.085 26 T CA 0.590 62.649 62.100 -0.070 0.000 1.109 26 T CB 0.576 69.406 68.868 -0.064 0.000 0.921 26 T HN 0.413 nan 8.240 nan 0.000 0.488 27 G N 1.392 110.155 108.800 -0.061 0.000 2.157 27 G HA2 -0.262 3.696 3.960 -0.004 0.000 0.248 27 G HA3 -0.262 3.696 3.960 -0.004 0.000 0.248 27 G C -0.173 174.709 174.900 -0.031 0.000 0.979 27 G CA 0.225 45.299 45.100 -0.044 0.000 0.650 27 G HN 0.868 nan 8.290 nan 0.000 0.529 28 E N 0.490 120.676 120.200 -0.023 0.000 2.360 28 E HA 0.422 4.770 4.350 -0.004 0.000 0.269 28 E C 0.185 176.793 176.600 0.013 0.000 1.022 28 E CA -0.469 55.936 56.400 0.008 0.000 0.887 28 E CB 0.827 30.547 29.700 0.032 0.000 0.990 28 E HN 0.135 nan 8.360 nan 0.000 0.426 29 V N 5.724 125.632 119.914 -0.011 0.000 2.465 29 V HA 0.297 4.414 4.120 -0.004 0.000 0.279 29 V C 0.300 176.400 176.094 0.010 0.000 1.045 29 V CA -0.388 61.854 62.300 -0.097 0.000 0.938 29 V CB 0.941 32.591 31.823 -0.288 0.000 0.986 29 V HN 0.569 nan 8.190 nan 0.000 0.467 30 V N 1.990 121.926 119.914 0.037 0.000 3.141 30 V HA 1.045 5.163 4.120 -0.004 0.000 0.312 30 V C -0.197 176.022 176.094 0.209 0.000 1.157 30 V CA -0.986 61.419 62.300 0.174 0.000 1.041 30 V CB 2.022 33.949 31.823 0.172 0.000 1.071 30 V HN 1.037 nan 8.190 nan 0.000 0.441 31 A N 2.026 125.026 122.820 0.299 0.000 2.317 31 A HA 0.885 5.202 4.320 -0.004 0.000 0.327 31 A C -0.844 176.885 177.584 0.241 0.000 1.178 31 A CA -0.657 51.552 52.037 0.286 0.000 0.817 31 A CB 0.979 20.131 19.000 0.253 0.000 1.189 31 A HN 1.004 nan 8.150 nan 0.000 0.489 32 L N 2.303 123.655 121.223 0.214 0.000 2.342 32 L HA 0.393 4.731 4.340 -0.004 0.000 0.276 32 L C 0.060 177.096 176.870 0.277 0.000 0.997 32 L CA -0.360 54.605 54.840 0.208 0.000 0.838 32 L CB 1.739 43.865 42.059 0.111 0.000 1.224 32 L HN 0.763 nan 8.230 nan 0.000 0.416 33 K N 4.568 125.124 120.400 0.259 0.000 2.273 33 K HA 0.165 4.483 4.320 -0.004 0.000 0.287 33 K C -0.324 176.322 176.600 0.076 0.000 1.089 33 K CA -0.462 55.913 56.287 0.147 0.000 0.909 33 K CB 0.518 33.126 32.500 0.180 0.000 1.123 33 K HN 0.243 nan 8.250 nan 0.000 0.473 34 K N 6.326 126.748 120.400 0.037 0.000 2.253 34 K HA 0.227 4.544 4.320 -0.004 0.000 0.277 34 K C -1.037 175.471 176.600 -0.154 0.000 1.053 34 K CA -0.410 55.750 56.287 -0.213 0.000 0.892 34 K CB 0.411 32.878 32.500 -0.054 0.000 1.102 34 K HN 0.575 nan 8.250 nan 0.000 0.469 35 I N 4.627 125.088 120.570 -0.182 0.000 2.382 35 I HA 0.340 4.508 4.170 -0.004 0.000 0.286 35 I C 0.299 176.390 176.117 -0.044 0.000 1.002 35 I CA -0.655 60.632 61.300 -0.023 0.000 1.135 35 I CB 1.648 39.722 38.000 0.123 0.000 1.288 35 I HN 0.333 nan 8.210 nan 0.000 0.448 36 R N 6.918 127.410 120.500 -0.014 0.000 2.254 36 R HA 0.627 4.965 4.340 -0.004 0.000 0.318 36 R C -1.209 175.099 176.300 0.012 0.000 1.031 36 R CA -0.596 55.495 56.100 -0.016 0.000 0.905 36 R CB 0.847 31.141 30.300 -0.010 0.000 1.050 36 R HN 0.595 nan 8.270 nan 0.000 0.456 37 L N 3.669 124.898 121.223 0.011 0.000 2.322 37 L HA 0.365 4.702 4.340 -0.004 0.000 0.279 37 L C 0.303 177.179 176.870 0.009 0.000 1.036 37 L CA -0.506 54.343 54.840 0.015 0.000 0.807 37 L CB 1.306 43.377 42.059 0.020 0.000 1.226 37 L HN 0.730 nan 8.230 nan 0.000 0.433 38 D N -0.370 120.035 120.400 0.008 0.000 3.005 38 D HA -0.130 4.508 4.640 -0.004 0.000 0.203 38 D C 0.288 176.592 176.300 0.006 0.000 1.003 38 D CA 0.899 54.904 54.000 0.009 0.000 0.990 38 D CB -0.521 40.286 40.800 0.012 0.000 1.056 38 D HN 0.758 nan 8.370 nan 0.000 0.445 39 T N -0.443 114.113 114.554 0.003 0.000 2.726 39 T HA 0.328 4.676 4.350 -0.004 0.000 0.294 39 T C 1.243 175.943 174.700 0.001 0.000 1.013 39 T CA 0.764 62.864 62.100 0.001 0.000 0.996 39 T CB 0.673 69.539 68.868 -0.004 0.000 1.016 39 T HN 0.162 nan 8.240 nan 0.000 0.529 40 E N -1.530 118.670 120.200 0.001 0.000 3.912 40 E HA -0.247 4.101 4.350 -0.004 0.000 0.335 40 E C 1.061 177.662 176.600 0.002 0.000 0.654 40 E CA 2.021 58.422 56.400 0.001 0.000 1.177 40 E CB -1.974 27.727 29.700 0.002 0.000 1.650 40 E HN 0.885 nan 8.360 nan 0.000 0.430 41 T N -4.298 110.258 114.554 0.003 0.000 2.964 41 T HA 0.236 4.583 4.350 -0.004 0.000 0.161 41 T C 1.054 175.756 174.700 0.003 0.000 0.859 41 T CA -0.064 62.038 62.100 0.003 0.000 1.015 41 T CB 0.167 69.037 68.868 0.003 0.000 2.138 41 T HN -0.092 nan 8.240 nan 0.000 0.367 42 E N 1.380 121.582 120.200 0.002 0.000 2.460 42 E HA 0.388 4.735 4.350 -0.004 0.000 0.200 42 E C 1.382 177.983 176.600 0.001 0.000 1.011 42 E CA 0.757 57.158 56.400 0.001 0.000 0.912 42 E CB 0.343 30.042 29.700 -0.001 0.000 0.953 42 E HN 0.894 nan 8.360 nan 0.000 0.494 43 G N 1.045 109.847 108.800 0.004 0.000 2.525 43 G HA2 -0.315 3.643 3.960 -0.004 0.000 0.248 43 G HA3 -0.315 3.643 3.960 -0.004 0.000 0.248 43 G C -0.009 174.898 174.900 0.011 0.000 1.238 43 G CA -0.173 44.932 45.100 0.009 0.000 0.926 43 G HN 0.084 nan 8.290 nan 0.000 0.574 44 V N 3.388 123.313 119.914 0.019 0.000 2.521 44 V HA 0.378 4.496 4.120 -0.004 0.000 0.286 44 V C -1.261 174.820 176.094 -0.022 0.000 1.034 44 V CA -0.270 62.040 62.300 0.017 0.000 1.045 44 V CB 0.815 32.664 31.823 0.044 0.000 0.974 44 V HN 0.656 nan 8.190 nan 0.000 0.480 45 P HA 0.137 nan 4.420 nan 0.000 0.271 45 P C 0.938 178.149 177.300 -0.150 0.000 1.216 45 P CA -0.136 62.898 63.100 -0.110 0.000 0.776 45 P CB 0.690 32.289 31.700 -0.169 0.000 0.881 46 S N 1.271 116.897 115.700 -0.124 0.000 2.383 46 S HA -0.223 4.244 4.470 -0.004 0.000 0.229 46 S C 1.739 176.240 174.600 -0.165 0.000 1.030 46 S CA 1.926 60.060 58.200 -0.111 0.000 1.002 46 S CB -1.860 61.297 63.200 -0.072 0.000 0.829 46 S HN 0.642 nan 8.310 nan 0.000 0.467 47 T N 0.820 115.208 114.554 -0.277 0.000 2.746 47 T HA 0.058 4.405 4.350 -0.004 0.000 0.267 47 T C 2.020 176.431 174.700 -0.482 0.000 1.039 47 T CA 1.232 63.098 62.100 -0.390 0.000 1.142 47 T CB -0.994 67.508 68.868 -0.611 0.000 0.866 47 T HN 0.575 nan 8.240 nan 0.000 0.444 48 A N 1.644 124.080 122.820 -0.639 0.000 1.877 48 A HA 0.103 4.420 4.320 -0.004 0.000 0.216 48 A C 2.434 179.967 177.584 -0.084 0.000 1.186 48 A CA 1.469 53.352 52.037 -0.255 0.000 0.620 48 A CB -0.913 18.012 19.000 -0.126 0.000 0.822 48 A HN 0.589 nan 8.150 nan 0.000 0.443 49 I N -1.071 119.438 120.570 -0.102 0.000 2.286 49 I HA -0.277 3.890 4.170 -0.004 0.000 0.248 49 I C 2.830 178.924 176.117 -0.038 0.000 1.115 49 I CA 1.391 62.656 61.300 -0.058 0.000 1.392 49 I CB -0.270 37.698 38.000 -0.052 0.000 1.065 49 I HN 0.300 nan 8.210 nan 0.000 0.418 50 R N 0.338 120.813 120.500 -0.042 0.000 2.057 50 R HA -0.173 4.164 4.340 -0.004 0.000 0.229 50 R C 2.298 178.621 176.300 0.038 0.000 1.136 50 R CA 1.522 57.618 56.100 -0.007 0.000 0.952 50 R CB -0.303 29.990 30.300 -0.012 0.000 0.848 50 R HN 0.351 nan 8.270 nan 0.000 0.430 51 E N 0.949 121.195 120.200 0.077 0.000 2.051 51 E HA -0.205 4.142 4.350 -0.004 0.000 0.192 51 E C 1.859 178.504 176.600 0.074 0.000 0.991 51 E CA 1.356 57.849 56.400 0.156 0.000 0.799 51 E CB -0.026 29.856 29.700 0.303 0.000 0.748 51 E HN 0.273 nan 8.360 nan 0.000 0.449 52 I N 1.078 121.674 120.570 0.044 0.000 2.163 52 I HA -0.260 3.908 4.170 -0.004 0.000 0.240 52 I C 2.786 178.880 176.117 -0.038 0.000 1.081 52 I CA 1.266 62.555 61.300 -0.018 0.000 1.353 52 I CB -0.520 37.456 38.000 -0.040 0.000 1.054 52 I HN 0.197 nan 8.210 nan 0.000 0.407 53 S N 1.559 117.242 115.700 -0.028 0.000 2.370 53 S HA -0.160 4.307 4.470 -0.004 0.000 0.226 53 S C 1.988 176.572 174.600 -0.026 0.000 1.033 53 S CA 1.186 59.369 58.200 -0.029 0.000 1.011 53 S CB -0.918 62.269 63.200 -0.023 0.000 0.852 53 S HN 0.405 nan 8.310 nan 0.000 0.457 54 L N -0.295 120.918 121.223 -0.018 0.000 2.095 54 L HA 0.121 4.458 4.340 -0.004 0.000 0.204 54 L C 2.462 179.285 176.870 -0.079 0.000 1.080 54 L CA 0.538 55.367 54.840 -0.018 0.000 0.759 54 L CB -0.478 41.603 42.059 0.036 0.000 0.914 54 L HN 0.282 nan 8.230 nan 0.000 0.439 55 L N 0.065 121.205 121.223 -0.139 0.000 2.376 55 L HA -0.109 4.229 4.340 -0.004 0.000 0.219 55 L C 2.323 179.109 176.870 -0.139 0.000 1.133 55 L CA 1.520 56.222 54.840 -0.229 0.000 0.816 55 L CB -0.661 41.253 42.059 -0.241 0.000 0.933 55 L HN 0.129 nan 8.230 nan 0.000 0.449 56 K N -0.785 119.558 120.400 -0.094 0.000 2.155 56 K HA -0.124 4.193 4.320 -0.004 0.000 0.203 56 K C 1.786 178.362 176.600 -0.040 0.000 1.052 56 K CA 1.109 57.355 56.287 -0.069 0.000 0.948 56 K CB 0.087 32.552 32.500 -0.058 0.000 0.728 56 K HN 0.428 nan 8.250 nan 0.000 0.448 57 E N 0.537 120.721 120.200 -0.026 0.000 2.122 57 E HA 0.002 4.349 4.350 -0.004 0.000 0.190 57 E C 0.139 176.758 176.600 0.031 0.000 0.977 57 E CA 0.249 56.658 56.400 0.015 0.000 0.820 57 E CB 0.208 29.926 29.700 0.031 0.000 0.770 57 E HN 0.155 nan 8.360 nan 0.000 0.462 58 L N 2.799 124.016 121.223 -0.009 0.000 2.454 58 L HA 0.125 4.462 4.340 -0.004 0.000 0.284 58 L C 0.105 176.945 176.870 -0.049 0.000 1.139 58 L CA -0.060 54.793 54.840 0.022 0.000 0.911 58 L CB -0.093 41.940 42.059 -0.044 0.000 1.262 58 L HN 0.065 nan 8.230 nan 0.000 0.453 59 N N 3.132 121.804 118.700 -0.045 0.000 2.621 59 N HA 0.215 4.952 4.740 -0.004 0.000 0.237 59 N C -1.252 174.048 175.510 -0.349 0.000 0.997 59 N CA -0.436 52.532 53.050 -0.138 0.000 0.918 59 N CB 0.593 39.046 38.487 -0.057 0.000 1.122 59 N HN 0.561 nan 8.380 nan 0.000 0.510 60 H N 2.296 121.087 119.070 -0.465 0.000 2.974 60 H HA 0.316 4.869 4.556 -0.004 0.000 0.366 60 H C -1.850 173.300 175.328 -0.295 0.000 1.155 60 H CA -1.244 54.465 56.048 -0.565 0.000 1.186 60 H CB 2.032 31.266 29.762 -0.880 0.000 1.799 60 H HN 0.279 nan 8.280 nan 0.000 0.541 61 P HA -0.086 nan 4.420 nan 0.000 0.223 61 P C -0.254 176.992 177.300 -0.090 0.000 1.144 61 P CA 1.161 64.097 63.100 -0.273 0.000 0.783 61 P CB 0.290 31.793 31.700 -0.329 0.000 0.771 62 N N -0.940 117.825 118.700 0.109 0.000 2.234 62 N HA 0.238 4.975 4.740 -0.004 0.000 0.227 62 N C -0.044 175.517 175.510 0.085 0.000 1.151 62 N CA -0.174 52.944 53.050 0.113 0.000 0.865 62 N CB 0.343 38.901 38.487 0.119 0.000 1.066 62 N HN 0.128 nan 8.380 nan 0.000 0.515 63 I N 0.707 121.323 120.570 0.076 0.000 2.436 63 I HA 0.189 4.356 4.170 -0.004 0.000 0.289 63 I C -0.002 176.144 176.117 0.048 0.000 1.010 63 I CA -1.094 60.258 61.300 0.087 0.000 1.098 63 I CB 2.164 40.194 38.000 0.050 0.000 1.266 63 I HN -0.198 nan 8.210 nan 0.000 0.434 64 V N 7.096 127.066 119.914 0.092 0.000 2.625 64 V HA -0.117 4.000 4.120 -0.004 0.000 0.305 64 V C 0.509 176.673 176.094 0.118 0.000 1.055 64 V CA 0.675 63.032 62.300 0.093 0.000 1.209 64 V CB 0.388 32.259 31.823 0.079 0.000 0.877 64 V HN 0.700 nan 8.190 nan 0.000 0.489 65 K N 5.553 126.022 120.400 0.116 0.000 2.258 65 K HA 0.356 4.673 4.320 -0.004 0.000 0.284 65 K C -0.666 175.989 176.600 0.092 0.000 1.051 65 K CA -0.734 55.590 56.287 0.062 0.000 0.923 65 K CB 0.943 33.460 32.500 0.028 0.000 1.046 65 K HN 0.631 nan 8.250 nan 0.000 0.474 66 L N 6.392 127.584 121.223 -0.052 0.000 2.260 66 L HA 0.197 4.535 4.340 -0.004 0.000 0.289 66 L C 0.147 176.901 176.870 -0.193 0.000 1.057 66 L CA 0.294 54.962 54.840 -0.288 0.000 0.811 66 L CB 0.824 42.663 42.059 -0.366 0.000 1.184 66 L HN 0.816 nan 8.230 nan 0.000 0.429 67 L N 2.747 123.858 121.223 -0.186 0.000 2.221 67 L HA 0.331 4.668 4.340 -0.004 0.000 0.202 67 L C 0.064 176.881 176.870 -0.089 0.000 1.074 67 L CA 0.408 55.194 54.840 -0.090 0.000 0.795 67 L CB 0.020 42.064 42.059 -0.025 0.000 0.960 67 L HN 0.612 nan 8.230 nan 0.000 0.458 68 D N -1.847 118.476 120.400 -0.128 0.000 2.655 68 D HA 0.441 5.078 4.640 -0.004 0.000 0.229 68 D C -1.457 174.771 176.300 -0.119 0.000 1.229 68 D CA -0.194 53.756 54.000 -0.083 0.000 0.807 68 D CB 2.956 43.749 40.800 -0.011 0.000 1.514 68 D HN -0.347 nan 8.370 nan 0.000 0.444 69 V N 2.700 122.569 119.914 -0.076 0.000 2.483 69 V HA 0.551 4.669 4.120 -0.004 0.000 0.297 69 V C -0.128 175.968 176.094 0.002 0.000 1.027 69 V CA -0.600 61.660 62.300 -0.066 0.000 0.855 69 V CB 1.500 33.258 31.823 -0.108 0.000 0.995 69 V HN 0.422 nan 8.190 nan 0.000 0.424 70 I N 3.951 124.563 120.570 0.069 0.000 2.406 70 I HA 0.454 4.621 4.170 -0.004 0.000 0.290 70 I C -0.266 175.998 176.117 0.245 0.000 0.999 70 I CA -0.326 61.056 61.300 0.136 0.000 1.124 70 I CB 1.510 39.570 38.000 0.100 0.000 1.289 70 I HN 0.648 nan 8.210 nan 0.000 0.441 71 H N 5.378 124.500 119.070 0.087 0.000 2.791 71 H HA 0.366 4.919 4.556 -0.005 0.000 0.272 71 H C -0.651 174.719 175.328 0.071 0.000 1.188 71 H CA -0.538 55.553 56.048 0.072 0.000 1.436 71 H CB 0.813 30.600 29.762 0.042 0.000 1.467 71 H HN 0.652 nan 8.280 nan 0.000 0.500 72 T N 1.156 115.779 114.554 0.115 0.000 2.814 72 T HA -0.023 4.325 4.350 -0.004 0.000 0.284 72 T C 1.392 176.050 174.700 -0.071 0.000 0.998 72 T CA -0.809 61.313 62.100 0.037 0.000 0.935 72 T CB 1.526 70.457 68.868 0.105 0.000 1.167 72 T HN 0.618 nan 8.240 nan 0.000 0.545 73 E N 0.873 121.045 120.200 -0.046 0.000 2.072 73 E HA -0.163 4.184 4.350 -0.004 0.000 0.191 73 E C 1.015 177.585 176.600 -0.050 0.000 0.985 73 E CA 1.471 57.831 56.400 -0.067 0.000 0.801 73 E CB -0.036 29.643 29.700 -0.035 0.000 0.750 73 E HN 0.670 nan 8.360 nan 0.000 0.452 74 N N -0.768 117.924 118.700 -0.014 0.000 2.143 74 N HA 0.116 4.854 4.740 -0.004 0.000 0.222 74 N C -0.480 175.034 175.510 0.007 0.000 1.264 74 N CA -0.190 52.859 53.050 -0.002 0.000 0.897 74 N CB 0.498 38.986 38.487 0.001 0.000 1.092 74 N HN -0.189 nan 8.380 nan 0.000 0.516 75 K N 0.229 120.643 120.400 0.024 0.000 2.208 75 K HA 0.603 4.920 4.320 -0.004 0.000 0.247 75 K C -1.659 174.965 176.600 0.039 0.000 0.953 75 K CA -0.698 55.583 56.287 -0.010 0.000 0.837 75 K CB 1.766 34.264 32.500 -0.004 0.000 1.131 75 K HN 0.082 nan 8.250 nan 0.000 0.431 76 L N 2.998 124.191 121.223 -0.051 0.000 2.406 76 L HA 0.461 4.799 4.340 -0.004 0.000 0.272 76 L C -1.933 174.882 176.870 -0.092 0.000 0.980 76 L CA -0.313 54.561 54.840 0.056 0.000 0.831 76 L CB 0.961 43.087 42.059 0.113 0.000 1.253 76 L HN 0.574 nan 8.230 nan 0.000 0.406 77 Y N 5.297 125.624 120.300 0.046 0.000 2.328 77 Y HA 0.567 5.115 4.550 -0.003 0.000 0.337 77 Y C -0.388 175.486 175.900 -0.044 0.000 0.966 77 Y CA -0.627 57.471 58.100 -0.003 0.000 1.136 77 Y CB 1.655 40.084 38.460 -0.053 0.000 1.170 77 Y HN 0.360 nan 8.280 nan 0.000 0.470 78 L N 4.814 126.096 121.223 0.098 0.000 2.289 78 L HA 0.519 4.856 4.340 -0.004 0.000 0.285 78 L C -0.685 176.128 176.870 -0.094 0.000 1.049 78 L CA -1.071 53.731 54.840 -0.063 0.000 0.804 78 L CB 1.185 43.209 42.059 -0.058 0.000 1.195 78 L HN 0.308 nan 8.230 nan 0.000 0.428 79 V N 4.126 123.892 119.914 -0.247 0.000 2.328 79 V HA 0.387 4.504 4.120 -0.004 0.000 0.278 79 V C -0.229 175.707 176.094 -0.263 0.000 1.021 79 V CA -0.231 61.958 62.300 -0.185 0.000 0.838 79 V CB 0.985 32.714 31.823 -0.156 0.000 0.999 79 V HN 0.407 nan 8.190 nan 0.000 0.447 80 F N 2.320 122.273 119.950 0.005 0.000 2.523 80 F HA 0.470 4.994 4.527 -0.004 0.000 0.329 80 F C 0.844 176.673 175.800 0.049 0.000 1.061 80 F CA -0.997 57.015 58.000 0.019 0.000 0.967 80 F CB 1.328 40.339 39.000 0.017 0.000 1.218 80 F HN 0.601 nan 8.300 nan 0.000 0.480 81 E N 1.179 121.532 120.200 0.256 0.000 2.414 81 E HA 0.053 4.400 4.350 -0.004 0.000 0.263 81 E C -1.143 175.572 176.600 0.192 0.000 1.000 81 E CA -0.308 56.203 56.400 0.186 0.000 0.914 81 E CB 0.606 30.377 29.700 0.119 0.000 0.948 81 E HN 0.474 nan 8.360 nan 0.000 0.444 82 F N 3.887 123.855 119.950 0.029 0.000 2.420 82 F HA 0.365 4.890 4.527 -0.004 0.000 0.352 82 F C -1.246 174.499 175.800 -0.093 0.000 1.108 82 F CA -0.708 57.271 58.000 -0.035 0.000 1.162 82 F CB 0.525 39.485 39.000 -0.067 0.000 1.118 82 F HN 0.419 nan 8.300 nan 0.000 0.510 83 L N 6.111 126.799 121.223 -0.892 0.000 2.322 83 L HA 0.345 4.682 4.340 -0.004 0.000 0.269 83 L C 1.165 177.341 176.870 -1.157 0.000 1.012 83 L CA -0.469 53.941 54.840 -0.717 0.000 0.815 83 L CB 1.662 43.541 42.059 -0.300 0.000 1.295 83 L HN 0.645 nan 8.230 nan 0.000 0.438 84 H N 0.182 118.920 119.070 -0.552 0.000 2.415 84 H HA 0.066 4.619 4.556 -0.004 0.000 0.297 84 H C -0.142 175.069 175.328 -0.195 0.000 1.048 84 H CA 0.672 56.540 56.048 -0.300 0.000 1.365 84 H CB 0.693 30.415 29.762 -0.066 0.000 1.421 84 H HN 0.605 nan 8.280 nan 0.000 0.533 85 Q N 1.454 121.209 119.800 -0.075 0.000 2.685 85 Q HA 0.241 4.578 4.340 -0.004 0.000 0.301 85 Q C -1.887 174.050 176.000 -0.104 0.000 0.924 85 Q CA -1.014 54.748 55.803 -0.069 0.000 0.755 85 Q CB 1.845 30.589 28.738 0.010 0.000 1.470 85 Q HN 0.090 nan 8.270 nan 0.000 0.434 86 D N 0.091 120.450 120.400 -0.068 0.000 2.277 86 D HA 0.230 4.867 4.640 -0.004 0.000 0.250 86 D C 0.656 176.943 176.300 -0.022 0.000 1.032 86 D CA -0.838 53.115 54.000 -0.077 0.000 0.947 86 D CB 1.101 41.856 40.800 -0.074 0.000 1.159 86 D HN 0.466 nan 8.370 nan 0.000 0.460 87 L N 0.507 121.705 121.223 -0.043 0.000 2.079 87 L HA -0.139 4.199 4.340 -0.004 0.000 0.210 87 L C 1.916 178.859 176.870 0.121 0.000 1.081 87 L CA 1.926 56.791 54.840 0.041 0.000 0.752 87 L CB -0.928 41.121 42.059 -0.016 0.000 0.896 87 L HN 0.565 nan 8.230 nan 0.000 0.433 88 K N -0.000 120.437 120.400 0.062 0.000 2.147 88 K HA -0.199 4.119 4.320 -0.004 0.000 0.205 88 K C 2.159 178.806 176.600 0.078 0.000 1.049 88 K CA 1.578 57.908 56.287 0.072 0.000 0.936 88 K CB -0.241 32.289 32.500 0.050 0.000 0.722 88 K HN 0.352 nan 8.250 nan 0.000 0.446 89 K N -0.973 119.476 120.400 0.082 0.000 2.031 89 K HA -0.102 4.216 4.320 -0.004 0.000 0.205 89 K C 1.996 178.673 176.600 0.128 0.000 1.049 89 K CA 1.195 57.534 56.287 0.086 0.000 0.939 89 K CB -0.345 32.198 32.500 0.073 0.000 0.717 89 K HN 0.141 nan 8.250 nan 0.000 0.438 90 F N 1.995 121.949 119.950 0.007 0.000 2.091 90 F HA -0.247 4.278 4.527 -0.004 0.000 0.299 90 F C 2.043 177.866 175.800 0.039 0.000 1.103 90 F CA 1.689 59.698 58.000 0.015 0.000 1.228 90 F CB -0.320 38.702 39.000 0.038 0.000 0.984 90 F HN 0.020 nan 8.300 nan 0.000 0.477 91 M N -0.142 119.444 119.600 -0.024 0.000 2.080 91 M HA -0.252 4.226 4.480 -0.004 0.000 0.260 91 M C 1.895 178.135 176.300 -0.099 0.000 1.068 91 M CA 2.047 57.281 55.300 -0.110 0.000 1.109 91 M CB -0.669 31.947 32.600 0.027 0.000 1.342 91 M HN 0.069 nan 8.290 nan 0.000 0.405 92 D N 0.495 120.879 120.400 -0.028 0.000 2.097 92 D HA -0.097 4.540 4.640 -0.004 0.000 0.195 92 D C 1.911 178.187 176.300 -0.039 0.000 0.989 92 D CA 1.639 55.629 54.000 -0.016 0.000 0.827 92 D CB -0.293 40.517 40.800 0.017 0.000 0.966 92 D HN 0.347 nan 8.370 nan 0.000 0.456 93 A N 0.216 123.008 122.820 -0.047 0.000 2.131 93 A HA -0.111 4.206 4.320 -0.004 0.000 0.220 93 A C 2.242 179.769 177.584 -0.095 0.000 1.158 93 A CA 1.384 53.392 52.037 -0.050 0.000 0.665 93 A CB -0.178 18.811 19.000 -0.018 0.000 0.795 93 A HN 0.116 nan 8.150 nan 0.000 0.460 94 S N -1.396 114.203 115.700 -0.168 0.000 2.524 94 S HA 0.355 4.822 4.470 -0.004 0.000 0.215 94 S C 2.007 176.560 174.600 -0.080 0.000 0.986 94 S CA 0.398 58.508 58.200 -0.149 0.000 0.911 94 S CB 0.065 63.084 63.200 -0.302 0.000 0.805 94 S HN 0.770 nan 8.310 nan 0.000 0.501 95 A N 1.868 124.650 122.820 -0.063 0.000 1.985 95 A HA -0.180 4.138 4.320 -0.004 0.000 0.223 95 A C 1.843 179.408 177.584 -0.031 0.000 1.189 95 A CA 1.637 53.650 52.037 -0.040 0.000 0.658 95 A CB -0.608 18.377 19.000 -0.025 0.000 0.820 95 A HN 0.523 nan 8.150 nan 0.000 0.464 96 L N -1.759 119.450 121.223 -0.024 0.000 2.269 96 L HA -0.017 4.320 4.340 -0.004 0.000 0.200 96 L C 2.901 179.762 176.870 -0.015 0.000 1.069 96 L CA 1.288 56.118 54.840 -0.017 0.000 0.804 96 L CB -0.947 41.107 42.059 -0.009 0.000 0.987 96 L HN 0.564 nan 8.230 nan 0.000 0.468 97 T N -1.736 112.814 114.554 -0.007 0.000 2.821 97 T HA 0.177 4.524 4.350 -0.004 0.000 0.267 97 T C 1.113 175.800 174.700 -0.022 0.000 1.046 97 T CA 0.643 62.742 62.100 -0.001 0.000 1.139 97 T CB -0.424 68.472 68.868 0.046 0.000 0.871 97 T HN 0.507 nan 8.240 nan 0.000 0.454 98 G N 0.649 109.433 108.800 -0.027 0.000 2.712 98 G HA2 -0.019 3.938 3.960 -0.004 0.000 0.686 98 G HA3 -0.019 3.938 3.960 -0.004 0.000 0.686 98 G C -0.786 174.093 174.900 -0.034 0.000 1.321 98 G CA -0.513 44.563 45.100 -0.039 0.000 0.813 98 G HN 0.684 nan 8.290 nan 0.000 0.599 99 I N 2.222 122.778 120.570 -0.023 0.000 2.336 99 I HA 0.346 4.514 4.170 -0.004 0.000 0.292 99 I C -1.762 174.371 176.117 0.028 0.000 0.991 99 I CA -2.084 59.238 61.300 0.038 0.000 1.227 99 I CB 1.942 39.983 38.000 0.068 0.000 1.366 99 I HN 0.282 nan 8.210 nan 0.000 0.466 100 P HA 0.070 nan 4.420 nan 0.000 0.268 100 P C 0.713 178.027 177.300 0.023 0.000 1.205 100 P CA -0.241 62.844 63.100 -0.025 0.000 0.771 100 P CB 0.933 32.592 31.700 -0.069 0.000 0.858 101 L N 4.905 126.142 121.223 0.024 0.000 2.046 101 L HA -0.093 4.244 4.340 -0.004 0.000 0.208 101 L C -0.792 176.097 176.870 0.031 0.000 1.077 101 L CA 1.956 56.833 54.840 0.061 0.000 0.747 101 L CB -1.281 40.815 42.059 0.062 0.000 0.896 101 L HN 0.408 nan 8.230 nan 0.000 0.432 102 P HA -0.183 nan 4.420 nan 0.000 0.221 102 P C 1.510 178.774 177.300 -0.061 0.000 1.145 102 P CA 1.016 64.083 63.100 -0.055 0.000 0.795 102 P CB 0.066 31.730 31.700 -0.060 0.000 0.775 103 L N -1.076 120.108 121.223 -0.066 0.000 2.095 103 L HA -0.024 4.313 4.340 -0.004 0.000 0.204 103 L C 2.150 178.914 176.870 -0.177 0.000 1.080 103 L CA 1.432 56.157 54.840 -0.191 0.000 0.759 103 L CB -1.050 40.919 42.059 -0.151 0.000 0.914 103 L HN -0.142 nan 8.230 nan 0.000 0.439 104 I N -0.486 120.109 120.570 0.041 0.000 2.127 104 I HA -0.367 3.800 4.170 -0.004 0.000 0.241 104 I C 2.547 178.807 176.117 0.238 0.000 1.075 104 I CA 1.604 63.030 61.300 0.210 0.000 1.334 104 I CB -0.414 37.770 38.000 0.306 0.000 1.040 104 I HN 0.239 nan 8.210 nan 0.000 0.405 105 K N 0.400 120.909 120.400 0.181 0.000 2.020 105 K HA -0.268 4.050 4.320 -0.004 0.000 0.212 105 K C 2.398 179.166 176.600 0.280 0.000 1.050 105 K CA 2.132 58.517 56.287 0.163 0.000 0.929 105 K CB -0.220 32.185 32.500 -0.158 0.000 0.714 105 K HN 0.192 nan 8.250 nan 0.000 0.443 106 S N -0.542 115.235 115.700 0.128 0.000 2.351 106 S HA -0.183 4.284 4.470 -0.004 0.000 0.220 106 S C 1.966 176.740 174.600 0.290 0.000 1.035 106 S CA 1.326 59.619 58.200 0.154 0.000 1.031 106 S CB -0.445 62.760 63.200 0.008 0.000 0.928 106 S HN 0.371 nan 8.310 nan 0.000 0.433 107 Y N 1.191 121.583 120.300 0.152 0.000 2.165 107 Y HA -0.054 4.493 4.550 -0.004 0.000 0.286 107 Y C 2.345 178.315 175.900 0.117 0.000 1.155 107 Y CA 0.776 58.943 58.100 0.113 0.000 1.164 107 Y CB -1.283 37.247 38.460 0.116 0.000 0.978 107 Y HN 0.313 nan 8.280 nan 0.000 0.513 108 L N -0.970 120.456 121.223 0.338 0.000 2.056 108 L HA -0.188 4.149 4.340 -0.004 0.000 0.207 108 L C 2.229 179.223 176.870 0.208 0.000 1.078 108 L CA 1.445 56.428 54.840 0.240 0.000 0.749 108 L CB -1.178 40.974 42.059 0.154 0.000 0.901 108 L HN 0.114 nan 8.230 nan 0.000 0.433 109 F N 0.365 120.329 119.950 0.022 0.000 2.126 109 F HA -0.271 4.253 4.527 -0.004 0.000 0.299 109 F C 2.475 178.150 175.800 -0.207 0.000 1.096 109 F CA 2.075 59.823 58.000 -0.420 0.000 1.255 109 F CB -0.400 38.379 39.000 -0.369 0.000 0.997 109 F HN 0.267 nan 8.300 nan 0.000 0.479 110 Q N -0.191 119.587 119.800 -0.037 0.000 2.083 110 Q HA -0.141 4.197 4.340 -0.004 0.000 0.198 110 Q C 2.311 178.239 176.000 -0.120 0.000 0.969 110 Q CA 1.730 57.471 55.803 -0.102 0.000 0.838 110 Q CB -0.290 28.474 28.738 0.043 0.000 0.900 110 Q HN 0.435 nan 8.270 nan 0.000 0.436 111 L N 0.278 121.461 121.223 -0.066 0.000 2.131 111 L HA -0.188 4.149 4.340 -0.004 0.000 0.210 111 L C 2.168 178.964 176.870 -0.122 0.000 1.092 111 L CA 0.818 55.607 54.840 -0.084 0.000 0.759 111 L CB -0.326 41.702 42.059 -0.052 0.000 0.903 111 L HN 0.214 nan 8.230 nan 0.000 0.435 112 L N -1.013 120.122 121.223 -0.146 0.000 2.109 112 L HA -0.188 4.149 4.340 -0.004 0.000 0.207 112 L C 2.664 179.401 176.870 -0.222 0.000 1.086 112 L CA 1.073 55.815 54.840 -0.164 0.000 0.760 112 L CB -0.357 41.608 42.059 -0.156 0.000 0.910 112 L HN 0.281 nan 8.230 nan 0.000 0.437 113 Q N -0.317 119.296 119.800 -0.312 0.000 2.050 113 Q HA -0.158 4.179 4.340 -0.004 0.000 0.202 113 Q C 2.286 178.112 176.000 -0.290 0.000 0.980 113 Q CA 1.646 57.283 55.803 -0.276 0.000 0.840 113 Q CB -0.395 28.181 28.738 -0.269 0.000 0.898 113 Q HN 0.575 nan 8.270 nan 0.000 0.424 114 G N 0.493 109.129 108.800 -0.272 0.000 2.422 114 G HA2 -0.244 3.714 3.960 -0.004 0.000 0.218 114 G HA3 -0.244 3.714 3.960 -0.004 0.000 0.218 114 G C 1.310 176.091 174.900 -0.198 0.000 1.146 114 G CA 0.556 45.461 45.100 -0.326 0.000 0.769 114 G HN 0.232 nan 8.290 nan 0.000 0.547 115 L N 1.193 122.303 121.223 -0.189 0.000 2.072 115 L HA 0.266 4.603 4.340 -0.004 0.000 0.205 115 L C 3.094 179.765 176.870 -0.331 0.000 1.079 115 L CA 1.887 56.568 54.840 -0.267 0.000 0.752 115 L CB -0.687 41.208 42.059 -0.273 0.000 0.906 115 L HN 0.223 nan 8.230 nan 0.000 0.436 116 A N -1.116 121.595 122.820 -0.182 0.000 1.940 116 A HA -0.287 4.030 4.320 -0.004 0.000 0.219 116 A C 2.282 179.879 177.584 0.021 0.000 1.176 116 A CA 1.969 53.972 52.037 -0.057 0.000 0.631 116 A CB -1.158 17.830 19.000 -0.020 0.000 0.814 116 A HN 0.498 nan 8.150 nan 0.000 0.446 117 F N 0.082 119.927 119.950 -0.174 0.000 2.134 117 F HA -0.228 4.296 4.527 -0.004 0.000 0.299 117 F C 2.588 178.385 175.800 -0.005 0.000 1.097 117 F CA 1.616 59.538 58.000 -0.130 0.000 1.264 117 F CB -0.457 38.278 39.000 -0.443 0.000 1.001 117 F HN 0.320 nan 8.300 nan 0.000 0.479 118 C N -0.036 119.354 119.300 0.149 0.000 2.413 118 C HA -0.251 4.206 4.460 -0.004 0.000 0.278 118 C C 2.745 177.918 174.990 0.305 0.000 1.224 118 C CA 1.444 60.590 59.018 0.214 0.000 1.732 118 C CB -1.518 26.345 27.740 0.204 0.000 2.050 118 C HN 0.502 nan 8.230 nan 0.000 0.463 119 H N 0.332 119.524 119.070 0.203 0.000 2.421 119 H HA -0.071 4.483 4.556 -0.004 0.000 0.298 119 H C 2.482 177.910 175.328 0.168 0.000 1.087 119 H CA 1.644 57.843 56.048 0.252 0.000 1.330 119 H CB -0.902 28.984 29.762 0.208 0.000 1.388 119 H HN 0.378 nan 8.280 nan 0.000 0.526 120 S N 0.001 115.818 115.700 0.195 0.000 2.399 120 S HA -0.135 4.333 4.470 -0.004 0.000 0.231 120 S C 0.772 175.285 174.600 -0.145 0.000 1.022 120 S CA 1.059 59.270 58.200 0.017 0.000 0.983 120 S CB -0.135 63.030 63.200 -0.060 0.000 0.803 120 S HN 0.597 nan 8.310 nan 0.000 0.480 121 H N 0.446 119.409 119.070 -0.179 0.000 2.488 121 H HA 0.313 4.867 4.556 -0.004 0.000 0.294 121 H C 0.323 175.528 175.328 -0.204 0.000 1.088 121 H CA -0.218 55.711 56.048 -0.199 0.000 1.086 121 H CB -0.084 29.545 29.762 -0.222 0.000 1.569 121 H HN 0.251 nan 8.280 nan 0.000 0.548 122 R N -1.602 118.767 120.500 -0.219 0.000 3.416 122 R HA -0.148 4.189 4.340 -0.004 0.000 0.263 122 R C -1.557 174.421 176.300 -0.537 0.000 1.053 122 R CA 0.458 56.053 56.100 -0.841 0.000 0.705 122 R CB -3.220 26.451 30.300 -1.047 0.000 1.124 122 R HN 0.131 nan 8.270 nan 0.000 0.444 123 V N 1.288 121.263 119.914 0.100 0.000 2.495 123 V HA 0.506 4.623 4.120 -0.004 0.000 0.298 123 V C 0.516 176.931 176.094 0.535 0.000 1.031 123 V CA -0.886 61.589 62.300 0.293 0.000 0.871 123 V CB 1.813 33.797 31.823 0.267 0.000 0.988 123 V HN 0.319 nan 8.190 nan 0.000 0.432 124 L N 3.870 125.369 121.223 0.459 0.000 2.325 124 L HA 0.480 4.817 4.340 -0.004 0.000 0.279 124 L C 1.387 178.413 176.870 0.261 0.000 1.054 124 L CA -0.590 54.475 54.840 0.374 0.000 0.804 124 L CB 1.081 43.288 42.059 0.247 0.000 1.200 124 L HN 0.734 nan 8.230 nan 0.000 0.436 125 H N 3.503 122.656 119.070 0.138 0.000 2.355 125 H HA 0.054 4.607 4.556 -0.004 0.000 0.303 125 H C 0.704 176.005 175.328 -0.045 0.000 1.061 125 H CA 1.179 57.175 56.048 -0.086 0.000 1.368 125 H CB 0.543 30.169 29.762 -0.226 0.000 1.412 125 H HN 0.591 nan 8.280 nan 0.000 0.523 126 R N 0.034 120.643 120.500 0.182 0.000 3.951 126 R HA -0.182 4.155 4.340 -0.004 0.000 0.352 126 R C -0.749 175.619 176.300 0.113 0.000 1.178 126 R CA 1.043 57.218 56.100 0.125 0.000 0.949 126 R CB -1.480 28.872 30.300 0.087 0.000 1.452 126 R HN 0.367 nan 8.270 nan 0.000 0.540 127 D N 0.021 120.585 120.400 0.274 0.000 3.629 127 D HA 0.165 4.803 4.640 -0.004 0.000 0.306 127 D C -0.744 175.632 176.300 0.126 0.000 1.431 127 D CA -0.204 53.900 54.000 0.175 0.000 0.748 127 D CB 0.256 41.099 40.800 0.073 0.000 1.315 127 D HN 0.115 nan 8.370 nan 0.000 0.667 128 L N 2.075 123.288 121.223 -0.016 0.000 2.369 128 L HA 0.358 4.696 4.340 -0.004 0.000 0.279 128 L C 0.623 177.293 176.870 -0.333 0.000 1.108 128 L CA 0.234 54.920 54.840 -0.257 0.000 0.852 128 L CB 0.374 42.294 42.059 -0.231 0.000 1.169 128 L HN 0.107 nan 8.230 nan 0.000 0.452 129 K N 2.543 122.695 120.400 -0.413 0.000 2.555 129 K HA 0.517 4.834 4.320 -0.004 0.000 0.279 129 K C -2.756 173.623 176.600 -0.369 0.000 0.986 129 K CA -1.728 54.155 56.287 -0.673 0.000 0.880 129 K CB 1.684 33.784 32.500 -0.667 0.000 1.474 129 K HN -0.127 nan 8.250 nan 0.000 0.433 130 P HA -0.157 nan 4.420 nan 0.000 0.218 130 P C 0.727 177.964 177.300 -0.104 0.000 1.148 130 P CA 1.313 64.344 63.100 -0.115 0.000 0.822 130 P CB 0.165 31.864 31.700 -0.001 0.000 0.784 131 Q N -1.060 118.677 119.800 -0.106 0.000 2.291 131 Q HA -0.077 4.261 4.340 -0.004 0.000 0.206 131 Q C 1.158 177.091 176.000 -0.112 0.000 0.976 131 Q CA 1.081 56.830 55.803 -0.090 0.000 0.875 131 Q CB -0.701 27.990 28.738 -0.078 0.000 0.927 131 Q HN 0.289 nan 8.270 nan 0.000 0.450 132 N N -0.680 117.937 118.700 -0.138 0.000 2.230 132 N HA 0.147 4.885 4.740 -0.004 0.000 0.202 132 N C -0.753 174.663 175.510 -0.156 0.000 1.119 132 N CA 0.177 53.148 53.050 -0.132 0.000 0.851 132 N CB 0.734 39.156 38.487 -0.108 0.000 0.990 132 N HN 0.192 nan 8.380 nan 0.000 0.497 133 L N 1.241 122.366 121.223 -0.164 0.000 2.305 133 L HA 0.508 4.846 4.340 -0.004 0.000 0.284 133 L C -0.490 176.274 176.870 -0.176 0.000 1.013 133 L CA -0.537 54.198 54.840 -0.175 0.000 0.819 133 L CB 1.709 43.658 42.059 -0.183 0.000 1.227 133 L HN -0.256 nan 8.230 nan 0.000 0.417 134 L N 5.100 126.213 121.223 -0.182 0.000 2.322 134 L HA 0.639 4.977 4.340 -0.004 0.000 0.281 134 L C -0.268 176.468 176.870 -0.223 0.000 1.014 134 L CA -0.689 54.036 54.840 -0.192 0.000 0.815 134 L CB 2.025 43.974 42.059 -0.183 0.000 1.247 134 L HN 0.558 nan 8.230 nan 0.000 0.421 135 I N -0.098 120.331 120.570 -0.235 0.000 2.603 135 I HA 0.628 4.796 4.170 -0.004 0.000 0.300 135 I C -0.522 175.505 176.117 -0.151 0.000 1.017 135 I CA -0.620 60.523 61.300 -0.262 0.000 1.098 135 I CB 1.877 39.632 38.000 -0.408 0.000 1.279 135 I HN 0.601 nan 8.210 nan 0.000 0.437 136 N N 1.617 120.240 118.700 -0.128 0.000 2.563 136 N HA 0.360 5.097 4.740 -0.004 0.000 0.288 136 N C 0.652 175.986 175.510 -0.292 0.000 1.246 136 N CA -0.148 52.805 53.050 -0.161 0.000 0.946 136 N CB 0.623 39.077 38.487 -0.055 0.000 1.213 136 N HN 0.770 nan 8.380 nan 0.000 0.578 137 T N -3.399 110.848 114.554 -0.511 0.000 3.055 137 T HA 0.041 4.388 4.350 -0.004 0.000 0.265 137 T C 0.765 175.361 174.700 -0.174 0.000 1.111 137 T CA 0.746 62.646 62.100 -0.333 0.000 1.118 137 T CB -0.337 68.308 68.868 -0.372 0.000 0.909 137 T HN 0.608 nan 8.240 nan 0.000 0.501 138 E N 0.955 121.071 120.200 -0.141 0.000 2.442 138 E HA 0.281 4.628 4.350 -0.004 0.000 0.195 138 E C 1.586 178.167 176.600 -0.031 0.000 1.030 138 E CA 0.367 56.727 56.400 -0.065 0.000 0.869 138 E CB 0.082 29.758 29.700 -0.041 0.000 0.857 138 E HN 0.713 nan 8.360 nan 0.000 0.505 139 G N 0.948 109.736 108.800 -0.020 0.000 2.229 139 G HA2 -0.170 3.787 3.960 -0.004 0.000 0.189 139 G HA3 -0.170 3.787 3.960 -0.004 0.000 0.189 139 G C 0.300 175.284 174.900 0.140 0.000 1.000 139 G CA -0.135 44.991 45.100 0.044 0.000 0.663 139 G HN 0.414 nan 8.290 nan 0.000 0.493 140 A N -0.134 122.726 122.820 0.066 0.000 2.286 140 A HA 0.876 5.193 4.320 -0.004 0.000 0.286 140 A C -0.102 177.468 177.584 -0.023 0.000 1.097 140 A CA 0.129 52.195 52.037 0.049 0.000 0.821 140 A CB 0.985 19.985 19.000 -0.000 0.000 1.076 140 A HN 1.385 nan 8.150 nan 0.000 0.490 141 I N -0.284 120.241 120.570 -0.074 0.000 2.802 141 I HA 0.561 4.729 4.170 -0.004 0.000 0.298 141 I C -1.094 174.945 176.117 -0.129 0.000 1.176 141 I CA -0.618 60.544 61.300 -0.230 0.000 1.025 141 I CB 1.944 39.656 38.000 -0.481 0.000 1.243 141 I HN 0.729 nan 8.210 nan 0.000 0.424 142 K N 6.740 127.059 120.400 -0.134 0.000 2.477 142 K HA 0.550 4.867 4.320 -0.004 0.000 0.255 142 K C -1.582 174.978 176.600 -0.067 0.000 0.952 142 K CA -0.859 55.388 56.287 -0.067 0.000 0.826 142 K CB 2.544 35.022 32.500 -0.036 0.000 1.331 142 K HN 0.467 nan 8.250 nan 0.000 0.437 143 L N 1.886 123.107 121.223 -0.002 0.000 2.331 143 L HA 0.526 4.863 4.340 -0.004 0.000 0.278 143 L C 0.162 177.134 176.870 0.170 0.000 1.106 143 L CA -0.132 54.707 54.840 -0.003 0.000 0.824 143 L CB 1.003 43.072 42.059 0.017 0.000 1.142 143 L HN 0.805 nan 8.230 nan 0.000 0.443 144 A N 1.634 124.500 122.820 0.076 0.000 2.548 144 A HA 0.500 4.818 4.320 -0.004 0.000 0.282 144 A C -0.723 176.958 177.584 0.161 0.000 1.288 144 A CA -0.505 51.620 52.037 0.148 0.000 0.748 144 A CB 0.755 19.724 19.000 -0.053 0.000 1.339 144 A HN 0.668 nan 8.150 nan 0.000 0.475 145 D N -1.227 119.207 120.400 0.057 0.000 3.163 145 D HA -0.169 4.468 4.640 -0.004 0.000 0.207 145 D C -0.534 175.795 176.300 0.048 0.000 1.209 145 D CA 0.663 54.687 54.000 0.040 0.000 0.905 145 D CB -0.925 39.855 40.800 -0.033 0.000 0.832 145 D HN 0.407 nan 8.370 nan 0.000 0.387 146 F N 0.672 120.620 119.950 -0.003 0.000 2.676 146 F HA 0.270 4.795 4.527 -0.004 0.000 0.300 146 F C 2.263 178.048 175.800 -0.025 0.000 1.160 146 F CA 0.384 58.331 58.000 -0.089 0.000 1.401 146 F CB 0.196 39.213 39.000 0.029 0.000 1.037 146 F HN 0.396 nan 8.300 nan 0.000 0.522 147 G N -0.368 108.529 108.800 0.163 0.000 2.432 147 G HA2 -0.201 3.757 3.960 -0.004 0.000 0.219 147 G HA3 -0.201 3.757 3.960 -0.004 0.000 0.219 147 G C 1.402 176.345 174.900 0.072 0.000 1.135 147 G CA 0.571 45.826 45.100 0.259 0.000 0.767 147 G HN 0.223 nan 8.290 nan 0.000 0.550 148 L N 0.747 121.947 121.223 -0.038 0.000 2.667 148 L HA 0.535 4.873 4.340 -0.004 0.000 0.232 148 L C 1.530 178.354 176.870 -0.077 0.000 1.138 148 L CA -0.988 53.821 54.840 -0.053 0.000 0.921 148 L CB -0.413 41.615 42.059 -0.053 0.000 1.180 148 L HN 0.206 nan 8.230 nan 0.000 0.487 149 A N 0.602 123.364 122.820 -0.096 0.000 2.386 149 A HA 0.538 4.855 4.320 -0.004 0.000 0.248 149 A C 0.293 177.892 177.584 0.024 0.000 1.082 149 A CA -0.153 51.860 52.037 -0.039 0.000 0.789 149 A CB 0.316 19.358 19.000 0.070 0.000 1.025 149 A HN 0.341 nan 8.150 nan 0.000 0.490 150 R N 0.622 121.147 120.500 0.041 0.000 2.651 150 R HA 0.603 4.940 4.340 -0.004 0.000 0.278 150 R C -0.932 175.377 176.300 0.016 0.000 1.010 150 R CA 0.273 56.361 56.100 -0.019 0.000 0.896 150 R CB 1.353 31.577 30.300 -0.126 0.000 1.211 150 R HN 1.066 nan 8.270 nan 0.000 0.456 151 A N 5.130 127.930 122.820 -0.034 0.000 2.302 151 A HA 0.492 4.809 4.320 -0.004 0.000 0.295 151 A C -0.412 177.118 177.584 -0.089 0.000 1.235 151 A CA -0.571 51.429 52.037 -0.062 0.000 0.876 151 A CB -0.522 18.436 19.000 -0.069 0.000 1.133 151 A HN 0.638 nan 8.150 nan 0.000 0.533 152 F N 2.090 121.982 119.950 -0.098 0.000 2.403 152 F HA 0.876 5.401 4.527 -0.004 0.000 0.326 152 F C 0.581 176.404 175.800 0.038 0.000 1.099 152 F CA -0.640 57.320 58.000 -0.068 0.000 1.036 152 F CB 0.621 39.622 39.000 0.001 0.000 1.336 152 F HN 0.592 nan 8.300 nan 0.000 0.497 153 G N -0.621 108.431 108.800 0.420 0.000 2.600 153 G HA2 0.584 4.541 3.960 -0.004 0.000 0.303 153 G HA3 0.584 4.541 3.960 -0.004 0.000 0.303 153 G C -2.086 173.003 174.900 0.315 0.000 1.253 153 G CA -1.045 44.191 45.100 0.226 0.000 0.974 153 G HN 0.668 nan 8.290 nan 0.000 0.483 154 V N 2.670 122.674 119.914 0.151 0.000 2.325 154 V HA 0.388 4.506 4.120 -0.004 0.000 0.280 154 V C -1.621 174.492 176.094 0.030 0.000 1.016 154 V CA -0.961 61.407 62.300 0.113 0.000 0.818 154 V CB 0.613 32.494 31.823 0.097 0.000 1.019 154 V HN 0.761 nan 8.190 nan 0.000 0.434 155 P HA 0.549 nan 4.420 nan 0.000 0.278 155 P C -0.133 177.124 177.300 -0.072 0.000 1.258 155 P CA -0.429 62.631 63.100 -0.066 0.000 0.811 155 P CB 1.148 32.750 31.700 -0.164 0.000 1.063 156 V N -0.735 119.093 119.914 -0.144 0.000 3.432 156 V HA 0.294 4.411 4.120 -0.004 0.000 0.304 156 V C 0.508 176.376 176.094 -0.376 0.000 1.107 156 V CA -0.302 61.892 62.300 -0.177 0.000 1.153 156 V CB -0.267 31.395 31.823 -0.269 0.000 1.072 156 V HN 0.530 nan 8.190 nan 0.000 0.485 157 R N 0.072 120.207 120.500 -0.608 0.000 3.006 157 R HA 0.515 4.852 4.340 -0.004 0.000 0.235 157 R C -0.343 175.602 176.300 -0.591 0.000 1.362 157 R CA -0.747 55.101 56.100 -0.420 0.000 1.067 157 R CB 0.892 31.023 30.300 -0.281 0.000 1.396 157 R HN 0.774 nan 8.270 nan 0.000 0.504 158 T N 1.945 116.360 114.554 -0.232 0.000 2.871 158 T HA 0.090 4.437 4.350 -0.004 0.000 0.296 158 T C -0.655 173.841 174.700 -0.340 0.000 0.998 158 T CA 0.736 62.669 62.100 -0.278 0.000 1.162 158 T CB -0.184 68.590 68.868 -0.157 0.000 0.947 158 T HN 0.182 nan 8.240 nan 0.000 0.536 162 E N 2.856 122.963 120.200 -0.155 0.000 1.800 162 E HA 0.360 4.707 4.350 -0.004 0.000 0.262 162 E C -0.847 175.678 176.600 -0.124 0.000 1.219 162 E CA 0.261 56.533 56.400 -0.213 0.000 1.051 162 E CB 1.049 30.698 29.700 -0.086 0.000 1.074 162 E HN 0.193 nan 8.360 nan 0.000 0.433 163 V N 2.233 122.046 119.914 -0.168 0.000 3.000 163 V HA 0.397 4.515 4.120 -0.004 0.000 0.300 163 V C -1.307 174.727 176.094 -0.099 0.000 1.251 163 V CA -0.871 61.376 62.300 -0.089 0.000 0.972 163 V CB 2.088 33.894 31.823 -0.029 0.000 1.065 163 V HN 0.322 nan 8.190 nan 0.000 0.431 164 V N 3.418 123.312 119.914 -0.035 0.000 3.456 164 V HA -0.151 3.966 4.120 -0.004 0.000 0.495 164 V C 0.212 176.321 176.094 0.024 0.000 0.682 164 V CA 0.618 62.928 62.300 0.017 0.000 2.042 164 V CB -1.467 30.375 31.823 0.033 0.000 2.479 164 V HN 1.151 nan 8.190 nan 0.000 0.506 165 T N 6.236 120.832 114.554 0.071 0.000 2.933 165 T HA 0.194 4.542 4.350 -0.004 0.000 0.306 165 T C 1.135 175.908 174.700 0.121 0.000 1.045 165 T CA 0.367 62.510 62.100 0.071 0.000 1.143 165 T CB 0.768 69.704 68.868 0.113 0.000 1.003 165 T HN 0.979 nan 8.240 nan 0.000 0.540 166 L N 2.865 124.097 121.223 0.016 0.000 2.010 166 L HA -0.150 4.187 4.340 -0.004 0.000 0.219 166 L C 1.893 178.895 176.870 0.220 0.000 1.077 166 L CA 2.064 56.944 54.840 0.068 0.000 0.773 166 L CB -0.823 41.256 42.059 0.034 0.000 0.892 166 L HN 0.773 nan 8.230 nan 0.000 0.436 167 W N -1.246 120.034 121.300 -0.033 0.000 2.421 167 W HA -0.151 4.506 4.660 -0.004 0.000 0.270 167 W C 1.892 178.236 176.519 -0.291 0.000 1.233 167 W CA 0.719 57.929 57.345 -0.224 0.000 1.226 167 W CB -1.089 28.085 29.460 -0.477 0.000 1.121 167 W HN 0.307 nan 8.180 nan 0.000 0.579 168 Y N -0.995 119.537 120.300 0.386 0.000 2.584 168 Y HA 0.278 4.825 4.550 -0.004 0.000 0.254 168 Y C 1.083 177.195 175.900 0.355 0.000 1.177 168 Y CA -0.628 57.692 58.100 0.367 0.000 1.216 168 Y CB -0.276 38.331 38.460 0.245 0.000 1.172 168 Y HN -0.351 nan 8.280 nan 0.000 0.529 169 R N 1.821 122.504 120.500 0.304 0.000 2.234 169 R HA 0.567 4.904 4.340 -0.004 0.000 0.324 169 R C 0.117 176.298 176.300 -0.199 0.000 1.054 169 R CA -0.299 55.845 56.100 0.073 0.000 0.912 169 R CB 0.436 30.733 30.300 -0.005 0.000 1.030 169 R HN 0.236 nan 8.270 nan 0.000 0.455 170 A N 6.394 128.948 122.820 -0.444 0.000 2.445 170 A HA 0.199 4.516 4.320 -0.004 0.000 0.242 170 A C -1.494 175.681 177.584 -0.681 0.000 1.075 170 A CA -1.253 50.138 52.037 -1.076 0.000 0.777 170 A CB 0.129 18.782 19.000 -0.578 0.000 1.013 170 A HN 0.687 nan 8.150 nan 0.000 0.493 171 P HA -0.242 nan 4.420 nan 0.000 0.216 171 P C 1.108 178.308 177.300 -0.166 0.000 1.150 171 P CA 1.744 64.638 63.100 -0.344 0.000 0.843 171 P CB -0.012 31.579 31.700 -0.181 0.000 0.787 172 E N 0.513 120.629 120.200 -0.140 0.000 2.153 172 E HA -0.155 4.192 4.350 -0.004 0.000 0.194 172 E C 2.124 178.709 176.600 -0.026 0.000 0.988 172 E CA 1.081 57.460 56.400 -0.034 0.000 0.811 172 E CB -1.194 28.521 29.700 0.025 0.000 0.746 172 E HN 0.307 nan 8.360 nan 0.000 0.466 173 I N 0.972 121.480 120.570 -0.104 0.000 2.233 173 I HA -0.219 3.948 4.170 -0.004 0.000 0.243 173 I C 2.758 178.898 176.117 0.038 0.000 1.093 173 I CA 0.709 61.965 61.300 -0.073 0.000 1.380 173 I CB -0.270 37.591 38.000 -0.231 0.000 1.067 173 I HN 0.000 nan 8.210 nan 0.000 0.413 174 L N 0.273 121.467 121.223 -0.048 0.000 2.012 174 L HA -0.227 4.110 4.340 -0.004 0.000 0.210 174 L C 2.266 179.140 176.870 0.006 0.000 1.073 174 L CA 1.568 56.395 54.840 -0.022 0.000 0.748 174 L CB -0.360 41.635 42.059 -0.107 0.000 0.891 174 L HN 0.267 nan 8.230 nan 0.000 0.431 175 L N -0.582 120.633 121.223 -0.014 0.000 2.599 175 L HA 0.111 4.448 4.340 -0.004 0.000 0.230 175 L C 1.278 178.128 176.870 -0.034 0.000 1.141 175 L CA 0.436 55.271 54.840 -0.009 0.000 0.877 175 L CB -0.532 41.535 42.059 0.013 0.000 1.009 175 L HN 0.472 nan 8.230 nan 0.000 0.447 176 G N -0.291 108.483 108.800 -0.043 0.000 2.221 176 G HA2 -0.274 3.683 3.960 -0.004 0.000 0.265 176 G HA3 -0.274 3.683 3.960 -0.004 0.000 0.265 176 G C 0.289 175.136 174.900 -0.089 0.000 1.041 176 G CA -0.070 44.945 45.100 -0.141 0.000 0.807 176 G HN 0.327 nan 8.290 nan 0.000 0.502 177 C N 0.227 119.514 119.300 -0.021 0.000 2.634 177 C HA 0.282 4.739 4.460 -0.004 0.000 0.417 177 C C 2.344 177.315 174.990 -0.032 0.000 1.334 177 C CA 0.573 59.582 59.018 -0.014 0.000 1.829 177 C CB 0.769 28.532 27.740 0.039 0.000 2.665 177 C HN 0.841 nan 8.230 nan 0.000 0.614 178 K N 1.590 121.902 120.400 -0.148 0.000 2.097 178 K HA -0.132 4.185 4.320 -0.004 0.000 0.206 178 K C -0.320 176.078 176.600 -0.336 0.000 1.049 178 K CA 1.501 57.602 56.287 -0.309 0.000 0.933 178 K CB -0.101 32.095 32.500 -0.507 0.000 0.717 178 K HN 0.684 nan 8.250 nan 0.000 0.442 179 Y N 0.193 120.464 120.300 -0.048 0.000 2.446 179 Y HA 0.383 4.930 4.550 -0.004 0.000 0.338 179 Y C -0.497 175.406 175.900 0.004 0.000 1.055 179 Y CA -1.529 56.498 58.100 -0.122 0.000 1.101 179 Y CB 1.433 39.812 38.460 -0.135 0.000 1.221 179 Y HN 0.120 nan 8.280 nan 0.000 0.460 180 Y N -1.259 119.102 120.300 0.102 0.000 2.625 180 Y HA 0.824 5.372 4.550 -0.004 0.000 0.338 180 Y C -0.655 175.247 175.900 0.004 0.000 1.123 180 Y CA -1.140 56.990 58.100 0.050 0.000 1.046 180 Y CB 1.657 40.151 38.460 0.057 0.000 1.299 180 Y HN 0.554 nan 8.280 nan 0.000 0.464 181 S N -0.698 115.088 115.700 0.143 0.000 3.341 181 S HA 0.303 4.770 4.470 -0.004 0.000 0.326 181 S C 0.961 175.501 174.600 -0.101 0.000 1.178 181 S CA 0.001 58.135 58.200 -0.110 0.000 1.002 181 S CB 0.540 63.623 63.200 -0.196 0.000 1.385 181 S HN 1.243 nan 8.310 nan 0.000 0.710 182 T N 0.733 115.093 114.554 -0.323 0.000 2.778 182 T HA -0.065 4.282 4.350 -0.004 0.000 0.269 182 T C 1.880 176.544 174.700 -0.060 0.000 1.050 182 T CA 1.873 63.719 62.100 -0.422 0.000 1.137 182 T CB -1.166 67.330 68.868 -0.620 0.000 0.860 182 T HN 0.885 nan 8.240 nan 0.000 0.468 183 A N 1.800 124.635 122.820 0.024 0.000 2.032 183 A HA -0.004 4.313 4.320 -0.004 0.000 0.221 183 A C 2.734 180.439 177.584 0.202 0.000 1.165 183 A CA 2.016 54.132 52.037 0.132 0.000 0.645 183 A CB -1.222 17.849 19.000 0.118 0.000 0.807 183 A HN 1.001 nan 8.150 nan 0.000 0.453 184 V N -2.242 117.774 119.914 0.171 0.000 2.626 184 V HA -0.179 3.938 4.120 -0.004 0.000 0.252 184 V C 1.604 177.842 176.094 0.241 0.000 1.067 184 V CA 2.449 64.851 62.300 0.171 0.000 1.081 184 V CB -0.665 31.203 31.823 0.076 0.000 0.686 184 V HN 0.407 nan 8.190 nan 0.000 0.468 185 D N 0.424 120.980 120.400 0.259 0.000 2.162 185 D HA 0.011 4.648 4.640 -0.004 0.000 0.203 185 D C 2.245 178.700 176.300 0.258 0.000 0.967 185 D CA 1.198 55.362 54.000 0.273 0.000 0.840 185 D CB -0.001 41.013 40.800 0.357 0.000 0.972 185 D HN 0.412 nan 8.370 nan 0.000 0.482 186 I N 0.721 121.462 120.570 0.284 0.000 2.127 186 I HA -0.248 3.919 4.170 -0.004 0.000 0.241 186 I C 2.460 178.735 176.117 0.263 0.000 1.075 186 I CA 0.894 62.338 61.300 0.241 0.000 1.334 186 I CB -1.211 36.929 38.000 0.233 0.000 1.040 186 I HN 0.280 nan 8.210 nan 0.000 0.405 187 W N 2.217 123.606 121.300 0.148 0.000 2.290 187 W HA -0.330 4.327 4.660 -0.004 0.000 0.323 187 W C 2.708 179.339 176.519 0.186 0.000 1.260 187 W CA 2.472 59.913 57.345 0.160 0.000 1.266 187 W CB -0.531 29.017 29.460 0.147 0.000 1.149 187 W HN 0.135 nan 8.180 nan 0.000 0.482 188 S N 1.167 117.137 115.700 0.449 0.000 2.368 188 S HA -0.250 4.218 4.470 -0.004 0.000 0.226 188 S C 1.941 176.661 174.600 0.200 0.000 1.044 188 S CA 1.899 60.311 58.200 0.353 0.000 1.062 188 S CB -0.958 62.397 63.200 0.258 0.000 0.931 188 S HN 0.296 nan 8.310 nan 0.000 0.440 189 L N 0.804 122.109 121.223 0.136 0.000 2.191 189 L HA -0.095 4.243 4.340 -0.004 0.000 0.212 189 L C 2.639 179.581 176.870 0.121 0.000 1.103 189 L CA 1.037 55.936 54.840 0.099 0.000 0.769 189 L CB -1.114 40.987 42.059 0.070 0.000 0.908 189 L HN 0.450 nan 8.230 nan 0.000 0.438 190 G N -0.674 108.166 108.800 0.066 0.000 2.433 190 G HA2 -0.253 3.704 3.960 -0.004 0.000 0.216 190 G HA3 -0.253 3.704 3.960 -0.004 0.000 0.216 190 G C 1.639 176.506 174.900 -0.054 0.000 1.186 190 G CA 0.909 46.006 45.100 -0.005 0.000 0.779 190 G HN 0.396 nan 8.290 nan 0.000 0.543 191 C N 0.531 119.767 119.300 -0.108 0.000 2.401 191 C HA -0.040 4.418 4.460 -0.004 0.000 0.276 191 C C 2.873 177.923 174.990 0.100 0.000 1.233 191 C CA 0.694 59.681 59.018 -0.051 0.000 1.753 191 C CB -1.066 26.757 27.740 0.138 0.000 2.029 191 C HN 0.476 nan 8.230 nan 0.000 0.478 192 I N -0.081 120.614 120.570 0.207 0.000 2.315 192 I HA -0.181 3.986 4.170 -0.004 0.000 0.248 192 I C 2.456 178.707 176.117 0.223 0.000 1.117 192 I CA 1.319 62.743 61.300 0.206 0.000 1.404 192 I CB -0.597 37.477 38.000 0.124 0.000 1.071 192 I HN 0.245 nan 8.210 nan 0.000 0.419 193 F N 2.437 122.403 119.950 0.026 0.000 2.046 193 F HA -0.264 4.261 4.527 -0.004 0.000 0.297 193 F C 2.527 178.313 175.800 -0.023 0.000 1.123 193 F CA 1.487 59.497 58.000 0.018 0.000 1.199 193 F CB -0.952 38.036 39.000 -0.020 0.000 0.972 193 F HN 0.036 nan 8.300 nan 0.000 0.474 194 A N -0.271 122.423 122.820 -0.209 0.000 1.940 194 A HA -0.252 4.065 4.320 -0.004 0.000 0.219 194 A C 2.283 179.754 177.584 -0.189 0.000 1.176 194 A CA 1.817 53.639 52.037 -0.357 0.000 0.631 194 A CB -1.044 17.727 19.000 -0.382 0.000 0.814 194 A HN 0.607 nan 8.150 nan 0.000 0.446 195 E N -0.788 119.370 120.200 -0.071 0.000 2.106 195 E HA -0.132 4.215 4.350 -0.004 0.000 0.192 195 E C 2.013 178.636 176.600 0.039 0.000 0.984 195 E CA 0.992 57.385 56.400 -0.012 0.000 0.806 195 E CB -0.168 29.581 29.700 0.081 0.000 0.750 195 E HN 0.660 nan 8.360 nan 0.000 0.458 196 M N -0.062 119.604 119.600 0.109 0.000 2.213 196 M HA -0.151 4.327 4.480 -0.004 0.000 0.263 196 M C 2.138 178.496 176.300 0.097 0.000 1.062 196 M CA 0.912 56.309 55.300 0.161 0.000 1.105 196 M CB 0.140 32.916 32.600 0.293 0.000 1.385 196 M HN 0.100 nan 8.290 nan 0.000 0.417 197 V N -0.293 119.639 119.914 0.029 0.000 2.407 197 V HA -0.169 3.948 4.120 -0.004 0.000 0.245 197 V C 2.445 178.510 176.094 -0.047 0.000 1.041 197 V CA 2.190 64.479 62.300 -0.018 0.000 1.040 197 V CB -0.936 30.823 31.823 -0.107 0.000 0.671 197 V HN 0.590 nan 8.190 nan 0.000 0.455 198 T N -2.975 111.533 114.554 -0.076 0.000 3.057 198 T HA 0.057 4.405 4.350 -0.004 0.000 0.254 198 T C 1.231 175.894 174.700 -0.061 0.000 1.094 198 T CA 0.407 62.457 62.100 -0.083 0.000 1.088 198 T CB -0.034 68.761 68.868 -0.122 0.000 0.934 198 T HN 0.421 nan 8.240 nan 0.000 0.497 199 R N 0.510 120.986 120.500 -0.040 0.000 3.994 199 R HA -0.166 4.171 4.340 -0.004 0.000 0.403 199 R C -0.010 176.274 176.300 -0.026 0.000 1.126 199 R CA 1.365 57.451 56.100 -0.024 0.000 1.143 199 R CB -1.834 28.444 30.300 -0.037 0.000 1.695 199 R HN 0.764 nan 8.270 nan 0.000 0.555 200 R N -0.055 120.412 120.500 -0.056 0.000 2.711 200 R HA 0.790 5.128 4.340 -0.004 0.000 0.284 200 R C -0.390 175.839 176.300 -0.117 0.000 0.968 200 R CA -0.374 55.678 56.100 -0.080 0.000 0.924 200 R CB 1.608 31.842 30.300 -0.111 0.000 1.162 200 R HN 0.048 nan 8.270 nan 0.000 0.465 201 A N 2.670 125.402 122.820 -0.147 0.000 2.511 201 A HA 0.067 4.385 4.320 -0.004 0.000 0.242 201 A C 0.824 178.182 177.584 -0.377 0.000 1.069 201 A CA -0.574 51.322 52.037 -0.236 0.000 0.763 201 A CB 0.271 19.043 19.000 -0.379 0.000 1.001 201 A HN 0.823 nan 8.150 nan 0.000 0.498 202 L N 2.136 123.094 121.223 -0.441 0.000 2.044 202 L HA 0.148 4.486 4.340 -0.004 0.000 0.205 202 L C 0.241 176.663 176.870 -0.747 0.000 1.075 202 L CA 1.868 56.302 54.840 -0.677 0.000 0.747 202 L CB -0.276 41.230 42.059 -0.921 0.000 0.903 202 L HN 0.609 nan 8.230 nan 0.000 0.435 203 F N 1.196 120.951 119.950 -0.325 0.000 2.449 203 F HA 0.410 4.934 4.527 -0.004 0.000 0.329 203 F C -2.121 173.318 175.800 -0.602 0.000 1.245 203 F CA -3.065 54.746 58.000 -0.316 0.000 1.193 203 F CB -0.010 38.917 39.000 -0.122 0.000 1.425 203 F HN 0.042 nan 8.300 nan 0.000 0.544 204 P HA 0.182 nan 4.420 nan 0.000 0.225 204 P C 0.581 177.502 177.300 -0.631 0.000 1.830 204 P CA 0.190 62.312 63.100 -1.629 0.000 1.051 204 P CB 0.523 31.309 31.700 -1.523 0.000 1.929 205 G N 1.638 110.322 108.800 -0.192 0.000 2.503 205 G HA2 0.102 4.060 3.960 -0.004 0.000 0.257 205 G HA3 0.102 4.060 3.960 -0.004 0.000 0.257 205 G C 0.396 175.457 174.900 0.269 0.000 1.214 205 G CA -0.369 44.781 45.100 0.083 0.000 0.839 205 G HN 0.208 nan 8.290 nan 0.000 0.559 206 D N -0.775 119.707 120.400 0.136 0.000 2.367 206 D HA 0.087 4.724 4.640 -0.004 0.000 0.207 206 D C 1.226 177.563 176.300 0.062 0.000 1.034 206 D CA 0.824 54.898 54.000 0.124 0.000 0.861 206 D CB 0.574 41.419 40.800 0.075 0.000 0.943 206 D HN 0.447 nan 8.370 nan 0.000 0.515 207 S N -0.982 114.733 115.700 0.025 0.000 2.656 207 S HA 0.319 4.786 4.470 -0.004 0.000 0.273 207 S C 0.610 175.182 174.600 -0.046 0.000 1.168 207 S CA -0.792 57.397 58.200 -0.018 0.000 0.817 207 S CB 2.269 65.440 63.200 -0.049 0.000 1.146 207 S HN -0.201 nan 8.310 nan 0.000 0.475 208 E N -0.250 119.910 120.200 -0.066 0.000 2.106 208 E HA -0.072 4.275 4.350 -0.004 0.000 0.192 208 E C 1.635 178.134 176.600 -0.169 0.000 0.984 208 E CA 1.107 57.454 56.400 -0.088 0.000 0.806 208 E CB -0.244 29.419 29.700 -0.061 0.000 0.750 208 E HN 0.558 nan 8.360 nan 0.000 0.458 209 I N 1.550 121.983 120.570 -0.228 0.000 2.202 209 I HA -0.242 3.925 4.170 -0.004 0.000 0.242 209 I C 1.900 177.668 176.117 -0.582 0.000 1.091 209 I CA 1.673 62.713 61.300 -0.433 0.000 1.368 209 I CB -0.088 37.638 38.000 -0.457 0.000 1.058 209 I HN -0.044 nan 8.210 nan 0.000 0.410 210 D N -0.580 119.606 120.400 -0.356 0.000 2.144 210 D HA -0.273 4.365 4.640 -0.004 0.000 0.199 210 D C 2.149 178.368 176.300 -0.136 0.000 0.984 210 D CA 1.227 55.097 54.000 -0.216 0.000 0.834 210 D CB -0.099 40.649 40.800 -0.088 0.000 0.955 210 D HN 0.392 nan 8.370 nan 0.000 0.465 211 Q N 0.011 119.731 119.800 -0.133 0.000 2.030 211 Q HA -0.112 4.226 4.340 -0.004 0.000 0.204 211 Q C 2.194 178.054 176.000 -0.233 0.000 0.986 211 Q CA 1.538 57.270 55.803 -0.117 0.000 0.843 211 Q CB -0.470 28.227 28.738 -0.068 0.000 0.904 211 Q HN 0.417 nan 8.270 nan 0.000 0.420 212 L N -0.729 120.311 121.223 -0.305 0.000 2.083 212 L HA -0.152 4.185 4.340 -0.004 0.000 0.209 212 L C 2.086 178.643 176.870 -0.523 0.000 1.083 212 L CA 0.691 55.220 54.840 -0.519 0.000 0.752 212 L CB -0.435 41.344 42.059 -0.466 0.000 0.899 212 L HN 0.241 nan 8.230 nan 0.000 0.433 213 F N 0.409 120.136 119.950 -0.371 0.000 2.146 213 F HA -0.120 4.404 4.527 -0.004 0.000 0.298 213 F C 2.656 178.373 175.800 -0.138 0.000 1.096 213 F CA 1.090 58.981 58.000 -0.181 0.000 1.275 213 F CB -0.769 38.193 39.000 -0.063 0.000 1.008 213 F HN -0.023 nan 8.300 nan 0.000 0.480 214 R N -0.121 120.398 120.500 0.033 0.000 2.148 214 R HA -0.089 4.248 4.340 -0.004 0.000 0.227 214 R C 2.192 178.425 176.300 -0.111 0.000 1.103 214 R CA 1.157 57.267 56.100 0.016 0.000 0.983 214 R CB -0.350 29.983 30.300 0.054 0.000 0.874 214 R HN 0.280 nan 8.270 nan 0.000 0.451 215 I N -0.331 119.997 120.570 -0.403 0.000 2.233 215 I HA -0.206 3.961 4.170 -0.004 0.000 0.243 215 I C 1.522 177.694 176.117 0.090 0.000 1.093 215 I CA 0.985 61.977 61.300 -0.513 0.000 1.380 215 I CB -0.193 37.476 38.000 -0.552 0.000 1.067 215 I HN 0.012 nan 8.210 nan 0.000 0.413 216 F N 0.996 121.008 119.950 0.103 0.000 2.216 216 F HA -0.132 4.393 4.527 -0.004 0.000 0.300 216 F C 2.588 178.431 175.800 0.071 0.000 1.085 216 F CA 0.968 59.045 58.000 0.128 0.000 1.326 216 F CB -1.094 37.925 39.000 0.033 0.000 1.027 216 F HN 0.037 nan 8.300 nan 0.000 0.497 217 R N 0.422 121.049 120.500 0.211 0.000 2.083 217 R HA -0.150 4.188 4.340 -0.004 0.000 0.237 217 R C 1.723 178.072 176.300 0.081 0.000 1.137 217 R CA 2.164 58.327 56.100 0.106 0.000 0.951 217 R CB -0.721 29.623 30.300 0.074 0.000 0.851 217 R HN 0.230 nan 8.270 nan 0.000 0.434 218 T N 0.667 115.288 114.554 0.111 0.000 3.009 218 T HA 0.095 4.442 4.350 -0.004 0.000 0.258 218 T C 1.741 176.408 174.700 -0.055 0.000 1.063 218 T CA 0.864 62.980 62.100 0.027 0.000 1.139 218 T CB 0.175 69.141 68.868 0.164 0.000 0.890 218 T HN 0.187 nan 8.240 nan 0.000 0.471 219 L N -0.721 120.576 121.223 0.123 0.000 2.519 219 L HA 0.560 4.897 4.340 -0.004 0.000 0.194 219 L C 1.397 178.453 176.870 0.310 0.000 1.072 219 L CA 0.108 55.063 54.840 0.193 0.000 0.845 219 L CB -0.087 42.081 42.059 0.181 0.000 1.138 219 L HN 0.443 nan 8.230 nan 0.000 0.487 220 G N -0.124 108.905 108.800 0.382 0.000 2.302 220 G HA2 0.033 3.990 3.960 -0.004 0.000 0.276 220 G HA3 0.033 3.990 3.960 -0.004 0.000 0.276 220 G C -1.096 173.805 174.900 0.002 0.000 1.316 220 G CA -0.380 44.841 45.100 0.201 0.000 0.988 220 G HN -0.064 nan 8.290 nan 0.000 0.479 221 T N 1.285 115.702 114.554 -0.229 0.000 2.794 221 T HA 0.635 4.982 4.350 -0.004 0.000 0.280 221 T C -1.955 172.429 174.700 -0.527 0.000 0.987 221 T CA -1.072 60.683 62.100 -0.574 0.000 0.993 221 T CB 2.279 70.873 68.868 -0.456 0.000 0.939 221 T HN 0.506 nan 8.240 nan 0.000 0.449 222 P HA 0.160 nan 4.420 nan 0.000 0.254 222 P C -0.009 177.157 177.300 -0.224 0.000 1.494 222 P CA -0.229 62.604 63.100 -0.446 0.000 0.961 222 P CB 0.057 31.430 31.700 -0.545 0.000 1.493 249 S N -0.718 115.026 115.700 0.072 0.000 2.603 249 S HA -0.001 4.466 4.470 -0.004 0.000 0.229 249 S C 1.729 176.305 174.600 -0.040 0.000 0.972 249 S CA 0.418 58.623 58.200 0.008 0.000 0.935 249 S CB -0.065 63.142 63.200 0.011 0.000 0.769 249 S HN 0.184 nan 8.310 nan 0.000 0.536 250 K N 0.995 121.352 120.400 -0.072 0.000 2.211 250 K HA 0.168 4.485 4.320 -0.004 0.000 0.201 250 K C 1.929 178.441 176.600 -0.146 0.000 1.052 250 K CA 0.785 57.010 56.287 -0.104 0.000 0.973 250 K CB -0.302 32.130 32.500 -0.113 0.000 0.766 250 K HN 0.359 nan 8.250 nan 0.000 0.466 251 V N 1.025 120.819 119.914 -0.200 0.000 2.237 251 V HA -0.127 3.990 4.120 -0.004 0.000 0.245 251 V C 1.252 177.223 176.094 -0.206 0.000 1.046 251 V CA 1.194 63.347 62.300 -0.245 0.000 1.007 251 V CB -0.095 31.528 31.823 -0.333 0.000 0.638 251 V HN -0.106 nan 8.190 nan 0.000 0.445 252 V N 1.273 121.084 119.914 -0.173 0.000 2.380 252 V HA 0.273 4.391 4.120 -0.004 0.000 0.272 252 V C -1.743 174.276 176.094 -0.124 0.000 1.011 252 V CA -0.870 61.324 62.300 -0.177 0.000 0.826 252 V CB 1.192 32.863 31.823 -0.254 0.000 1.040 252 V HN 0.308 nan 8.190 nan 0.000 0.441 253 P HA -0.057 nan 4.420 nan 0.000 0.215 253 P C -1.281 175.984 177.300 -0.057 0.000 1.157 253 P CA 1.375 64.434 63.100 -0.068 0.000 0.874 253 P CB -0.657 31.006 31.700 -0.063 0.000 0.790 254 P HA 0.051 nan 4.420 nan 0.000 0.242 254 P C 0.019 177.301 177.300 -0.029 0.000 1.197 254 P CA 0.324 63.399 63.100 -0.041 0.000 0.765 254 P CB -0.100 31.575 31.700 -0.041 0.000 0.936 255 L N 1.515 122.707 121.223 -0.052 0.000 2.325 255 L HA 0.276 4.614 4.340 -0.004 0.000 0.279 255 L C 0.432 177.298 176.870 -0.008 0.000 1.054 255 L CA -0.883 53.934 54.840 -0.040 0.000 0.804 255 L CB 0.449 42.422 42.059 -0.145 0.000 1.200 255 L HN -0.087 nan 8.230 nan 0.000 0.436 256 D N 2.563 122.993 120.400 0.050 0.000 2.380 256 D HA -0.065 4.572 4.640 -0.004 0.000 0.254 256 D C 0.487 176.812 176.300 0.041 0.000 1.288 256 D CA -0.193 53.846 54.000 0.065 0.000 1.008 256 D CB 0.509 41.382 40.800 0.121 0.000 1.099 256 D HN 0.740 nan 8.370 nan 0.000 0.537 257 E N -0.384 119.847 120.200 0.051 0.000 2.047 257 E HA -0.207 4.141 4.350 -0.004 0.000 0.191 257 E C 1.218 177.851 176.600 0.055 0.000 0.987 257 E CA 1.129 57.551 56.400 0.037 0.000 0.799 257 E CB 0.042 29.764 29.700 0.036 0.000 0.752 257 E HN 0.330 nan 8.360 nan 0.000 0.449 258 D N -0.195 120.281 120.400 0.128 0.000 2.123 258 D HA -0.131 4.506 4.640 -0.004 0.000 0.196 258 D C 1.813 178.150 176.300 0.062 0.000 0.992 258 D CA 1.354 55.492 54.000 0.230 0.000 0.833 258 D CB -0.694 40.331 40.800 0.375 0.000 0.954 258 D HN 0.381 nan 8.370 nan 0.000 0.455 259 G N 0.492 109.208 108.800 -0.140 0.000 2.421 259 G HA2 -0.284 3.673 3.960 -0.004 0.000 0.216 259 G HA3 -0.284 3.673 3.960 -0.004 0.000 0.216 259 G C 1.754 176.456 174.900 -0.329 0.000 1.171 259 G CA 0.476 45.207 45.100 -0.614 0.000 0.775 259 G HN 0.227 nan 8.290 nan 0.000 0.543 260 R N 0.161 120.555 120.500 -0.176 0.000 2.081 260 R HA -0.045 4.293 4.340 -0.004 0.000 0.235 260 R C 2.960 179.167 176.300 -0.155 0.000 1.131 260 R CA 1.326 57.346 56.100 -0.133 0.000 0.960 260 R CB -0.515 29.750 30.300 -0.058 0.000 0.856 260 R HN 0.417 nan 8.270 nan 0.000 0.436 261 S N 1.170 116.809 115.700 -0.102 0.000 2.359 261 S HA -0.191 4.277 4.470 -0.004 0.000 0.223 261 S C 1.937 176.470 174.600 -0.112 0.000 1.039 261 S CA 1.627 59.797 58.200 -0.050 0.000 1.042 261 S CB -0.268 63.020 63.200 0.146 0.000 0.915 261 S HN 0.287 nan 8.310 nan 0.000 0.439 262 L N 1.114 122.150 121.223 -0.312 0.000 2.083 262 L HA 0.084 4.422 4.340 -0.004 0.000 0.209 262 L C 2.167 178.940 176.870 -0.162 0.000 1.083 262 L CA 1.727 56.280 54.840 -0.478 0.000 0.752 262 L CB -0.888 40.673 42.059 -0.830 0.000 0.899 262 L HN 0.457 nan 8.230 nan 0.000 0.433 263 L N -0.334 120.833 121.223 -0.093 0.000 2.017 263 L HA -0.162 4.175 4.340 -0.004 0.000 0.208 263 L C 2.666 179.504 176.870 -0.055 0.000 1.073 263 L CA 2.247 57.070 54.840 -0.027 0.000 0.745 263 L CB -1.020 40.945 42.059 -0.157 0.000 0.894 263 L HN 0.604 nan 8.230 nan 0.000 0.432 264 S N -1.975 113.663 115.700 -0.104 0.000 2.461 264 S HA -0.147 4.320 4.470 -0.004 0.000 0.228 264 S C 1.797 176.357 174.600 -0.067 0.000 1.005 264 S CA 0.695 58.818 58.200 -0.129 0.000 0.942 264 S CB -0.480 62.410 63.200 -0.516 0.000 0.776 264 S HN 0.634 nan 8.310 nan 0.000 0.514 265 Q N 0.439 120.224 119.800 -0.025 0.000 2.230 265 Q HA 0.195 4.532 4.340 -0.004 0.000 0.202 265 Q C 2.040 178.111 176.000 0.118 0.000 0.963 265 Q CA 1.094 56.947 55.803 0.084 0.000 0.866 265 Q CB -0.325 28.461 28.738 0.080 0.000 0.931 265 Q HN 0.592 nan 8.270 nan 0.000 0.452 266 M N -0.174 119.463 119.600 0.061 0.000 2.349 266 M HA -0.023 4.455 4.480 -0.004 0.000 0.266 266 M C 0.659 176.984 176.300 0.042 0.000 1.076 266 M CA 0.944 56.289 55.300 0.075 0.000 1.126 266 M CB 0.476 33.108 32.600 0.052 0.000 1.392 266 M HN 0.092 nan 8.290 nan 0.000 0.440 267 L N -0.629 120.570 121.223 -0.039 0.000 3.096 267 L HA 0.239 4.576 4.340 -0.004 0.000 0.247 267 L C -0.158 176.773 176.870 0.102 0.000 1.321 267 L CA -0.413 54.311 54.840 -0.194 0.000 1.044 267 L CB -0.589 41.208 42.059 -0.437 0.000 1.434 267 L HN 0.158 nan 8.230 nan 0.000 0.533 268 H N -1.415 117.762 119.070 0.178 0.000 2.582 268 H HA 0.060 4.613 4.556 -0.004 0.000 0.345 268 H C 0.585 176.088 175.328 0.291 0.000 1.104 268 H CA -0.080 56.080 56.048 0.186 0.000 1.390 268 H CB 1.073 30.936 29.762 0.168 0.000 1.461 268 H HN 0.112 nan 8.280 nan 0.000 0.551 269 Y N 1.069 121.705 120.300 0.561 0.000 2.181 269 Y HA -0.166 4.381 4.550 -0.004 0.000 0.288 269 Y C 1.117 177.205 175.900 0.313 0.000 1.146 269 Y CA 1.326 59.668 58.100 0.404 0.000 1.164 269 Y CB -0.005 38.633 38.460 0.297 0.000 0.982 269 Y HN 0.634 nan 8.280 nan 0.000 0.515 270 D N 0.054 120.772 120.400 0.530 0.000 2.339 270 D HA 0.111 4.749 4.640 -0.004 0.000 0.241 270 D C -2.033 174.310 176.300 0.072 0.000 1.183 270 D CA -2.398 51.717 54.000 0.191 0.000 0.859 270 D CB 1.337 42.177 40.800 0.066 0.000 1.067 270 D HN -0.000 nan 8.370 nan 0.000 0.484 271 P HA -0.074 nan 4.420 nan 0.000 0.222 271 P C 0.776 178.096 177.300 0.034 0.000 1.147 271 P CA 0.633 63.785 63.100 0.086 0.000 0.790 271 P CB 0.391 32.143 31.700 0.086 0.000 0.780 272 N N -0.636 118.065 118.700 0.001 0.000 2.270 272 N HA -0.088 4.650 4.740 -0.004 0.000 0.181 272 N C 1.419 176.894 175.510 -0.060 0.000 1.016 272 N CA 1.060 54.098 53.050 -0.020 0.000 0.870 272 N CB -0.289 38.189 38.487 -0.015 0.000 0.979 272 N HN 0.108 nan 8.380 nan 0.000 0.431 273 K N 0.572 120.872 120.400 -0.166 0.000 2.262 273 K HA 0.071 4.389 4.320 -0.004 0.000 0.200 273 K C 0.767 177.251 176.600 -0.194 0.000 1.049 273 K CA -0.058 56.053 56.287 -0.294 0.000 0.979 273 K CB 0.115 32.167 32.500 -0.747 0.000 0.773 273 K HN 0.154 nan 8.250 nan 0.000 0.474 274 R N 1.453 121.901 120.500 -0.087 0.000 2.697 274 R HA 0.031 4.369 4.340 -0.004 0.000 0.265 274 R C 0.198 176.561 176.300 0.106 0.000 1.009 274 R CA -0.002 56.163 56.100 0.108 0.000 1.099 274 R CB 0.140 30.555 30.300 0.192 0.000 0.965 274 R HN 0.060 nan 8.270 nan 0.000 0.428 275 I N 2.699 123.353 120.570 0.139 0.000 2.754 275 I HA -0.041 4.127 4.170 -0.004 0.000 0.285 275 I C 0.228 176.427 176.117 0.138 0.000 1.166 275 I CA 0.393 61.772 61.300 0.132 0.000 1.417 275 I CB 0.854 38.937 38.000 0.138 0.000 1.382 275 I HN 0.800 nan 8.210 nan 0.000 0.588 276 S N 5.616 121.394 115.700 0.130 0.000 2.652 276 S HA 0.448 4.916 4.470 -0.004 0.000 0.270 276 S C 0.969 175.659 174.600 0.150 0.000 1.243 276 S CA -0.229 58.058 58.200 0.146 0.000 0.999 276 S CB 1.666 64.942 63.200 0.127 0.000 0.973 276 S HN 0.793 nan 8.310 nan 0.000 0.544 277 A N 1.553 124.472 122.820 0.164 0.000 1.933 277 A HA -0.063 4.255 4.320 -0.004 0.000 0.218 277 A C 2.198 179.831 177.584 0.081 0.000 1.175 277 A CA 1.183 53.282 52.037 0.103 0.000 0.628 277 A CB -0.761 18.267 19.000 0.047 0.000 0.814 277 A HN 0.845 nan 8.150 nan 0.000 0.444 278 K N -0.352 120.105 120.400 0.096 0.000 2.032 278 K HA -0.159 4.158 4.320 -0.004 0.000 0.209 278 K C 2.345 179.007 176.600 0.103 0.000 1.048 278 K CA 1.392 57.729 56.287 0.083 0.000 0.927 278 K CB -0.431 32.121 32.500 0.086 0.000 0.712 278 K HN 0.459 nan 8.250 nan 0.000 0.441 279 A N 1.393 124.285 122.820 0.121 0.000 1.898 279 A HA -0.068 4.249 4.320 -0.004 0.000 0.216 279 A C 2.392 180.095 177.584 0.198 0.000 1.181 279 A CA 1.791 53.915 52.037 0.145 0.000 0.620 279 A CB -0.588 18.494 19.000 0.136 0.000 0.819 279 A HN 0.341 nan 8.150 nan 0.000 0.442 280 A N -0.124 122.814 122.820 0.198 0.000 1.948 280 A HA -0.118 4.199 4.320 -0.004 0.000 0.220 280 A C 2.087 179.884 177.584 0.355 0.000 1.177 280 A CA 1.586 53.782 52.037 0.264 0.000 0.636 280 A CB -0.666 18.453 19.000 0.198 0.000 0.815 280 A HN 0.493 nan 8.150 nan 0.000 0.449 281 L N -1.313 120.029 121.223 0.199 0.000 2.265 281 L HA -0.156 4.181 4.340 -0.004 0.000 0.215 281 L C 2.634 179.688 176.870 0.308 0.000 1.117 281 L CA 0.909 55.844 54.840 0.158 0.000 0.782 281 L CB -0.250 41.821 42.059 0.019 0.000 0.914 281 L HN 0.450 nan 8.230 nan 0.000 0.441 282 A N -2.636 120.357 122.820 0.288 0.000 2.308 282 A HA -0.004 4.313 4.320 -0.004 0.000 0.217 282 A C 0.913 178.663 177.584 0.277 0.000 1.216 282 A CA -0.246 51.939 52.037 0.247 0.000 0.864 282 A CB -0.418 18.681 19.000 0.165 0.000 0.902 282 A HN 0.288 nan 8.150 nan 0.000 0.499 283 H N 1.497 120.744 119.070 0.294 0.000 2.972 283 H HA 0.038 4.591 4.556 -0.004 0.000 0.343 283 H C -1.467 173.995 175.328 0.223 0.000 1.054 283 H CA -0.545 55.653 56.048 0.250 0.000 1.412 283 H CB 1.159 31.086 29.762 0.274 0.000 1.385 283 H HN 0.100 nan 8.280 nan 0.000 0.600 284 P HA -0.182 nan 4.420 nan 0.000 0.223 284 P C 1.444 178.813 177.300 0.115 0.000 1.144 284 P CA 0.750 63.829 63.100 -0.036 0.000 0.783 284 P CB -0.243 31.368 31.700 -0.149 0.000 0.771 285 F N 0.128 120.173 119.950 0.157 0.000 2.333 285 F HA -0.072 4.452 4.527 -0.004 0.000 0.300 285 F C 1.189 176.819 175.800 -0.284 0.000 1.083 285 F CA 1.084 59.027 58.000 -0.095 0.000 1.395 285 F CB -0.479 38.355 39.000 -0.277 0.000 1.056 285 F HN -0.251 nan 8.300 nan 0.000 0.529 286 F N 0.450 120.404 119.950 0.006 0.000 2.684 286 F HA 0.160 4.684 4.527 -0.004 0.000 0.298 286 F C 1.966 177.621 175.800 -0.242 0.000 1.120 286 F CA -0.125 57.743 58.000 -0.221 0.000 1.332 286 F CB -0.840 38.092 39.000 -0.114 0.000 0.986 286 F HN 0.122 nan 8.300 nan 0.000 0.524 287 Q N 0.156 119.939 119.800 -0.027 0.000 2.230 287 Q HA -0.142 4.195 4.340 -0.004 0.000 0.202 287 Q C 0.330 176.277 176.000 -0.089 0.000 0.963 287 Q CA 1.939 57.718 55.803 -0.040 0.000 0.866 287 Q CB -0.437 28.285 28.738 -0.026 0.000 0.931 287 Q HN 0.421 nan 8.270 nan 0.000 0.452 288 D N -0.162 120.158 120.400 -0.133 0.000 2.440 288 D HA 0.089 4.727 4.640 -0.004 0.000 0.216 288 D C 0.098 176.300 176.300 -0.164 0.000 1.150 288 D CA -0.491 53.430 54.000 -0.132 0.000 0.832 288 D CB 0.392 41.121 40.800 -0.119 0.000 0.992 288 D HN 0.089 nan 8.370 nan 0.000 0.502 289 V N 1.802 121.582 119.914 -0.223 0.000 2.681 289 V HA 0.137 4.254 4.120 -0.004 0.000 0.306 289 V C 0.597 176.582 176.094 -0.182 0.000 1.077 289 V CA 1.191 63.336 62.300 -0.259 0.000 1.224 289 V CB 0.222 31.728 31.823 -0.528 0.000 0.879 289 V HN 0.598 nan 8.190 nan 0.000 0.494 290 T N 3.627 118.108 114.554 -0.123 0.000 2.844 290 T HA 0.521 4.868 4.350 -0.004 0.000 0.274 290 T C -0.296 174.382 174.700 -0.037 0.000 0.991 290 T CA -0.766 61.290 62.100 -0.072 0.000 0.983 290 T CB 1.441 70.272 68.868 -0.062 0.000 1.310 290 T HN 0.680 nan 8.240 nan 0.000 0.596 291 K N 1.775 122.163 120.400 -0.019 0.000 2.752 291 K HA 0.423 4.740 4.320 -0.004 0.000 0.199 291 K C -2.796 173.792 176.600 -0.019 0.000 1.069 291 K CA -1.551 54.736 56.287 -0.000 0.000 1.033 291 K CB 0.589 33.106 32.500 0.029 0.000 1.229 291 K HN 0.426 nan 8.250 nan 0.000 0.572 292 P HA 0.111 nan 4.420 nan 0.000 0.274 292 P C -0.759 176.517 177.300 -0.041 0.000 1.246 292 P CA -0.666 62.409 63.100 -0.043 0.000 0.795 292 P CB 0.916 32.583 31.700 -0.054 0.000 1.006 293 V N 2.923 122.828 119.914 -0.016 0.000 2.465 293 V HA 0.246 4.364 4.120 -0.004 0.000 0.279 293 V C -1.966 174.137 176.094 0.016 0.000 1.045 293 V CA -1.479 60.815 62.300 -0.011 0.000 0.938 293 V CB 0.554 32.376 31.823 -0.002 0.000 0.986 293 V HN 0.597 nan 8.190 nan 0.000 0.467 294 P HA 0.075 nan 4.420 nan 0.000 0.265 294 P C 0.485 177.833 177.300 0.080 0.000 1.193 294 P CA 0.084 63.173 63.100 -0.017 0.000 0.765 294 P CB 0.252 31.816 31.700 -0.226 0.000 0.823 295 H N 1.959 121.121 119.070 0.154 0.000 2.563 295 H HA 0.195 4.749 4.556 -0.004 0.000 0.264 295 H C 0.041 175.451 175.328 0.138 0.000 0.957 295 H CA 0.141 56.263 56.048 0.123 0.000 1.173 295 H CB -0.062 29.767 29.762 0.111 0.000 1.420 295 H HN 0.249 nan 8.280 nan 0.000 0.551 296 L N 2.129 123.271 121.223 -0.134 0.000 2.295 296 L HA 0.358 4.695 4.340 -0.004 0.000 0.285 296 L C 0.621 177.503 176.870 0.020 0.000 1.035 296 L CA -0.656 54.161 54.840 -0.038 0.000 0.806 296 L CB 2.128 44.174 42.059 -0.021 0.000 1.214 296 L HN -0.019 nan 8.230 nan 0.000 0.426 297 R N 2.111 122.632 120.500 0.035 0.000 2.649 297 R HA 0.550 4.887 4.340 -0.004 0.000 0.270 297 R C -0.563 175.771 176.300 0.055 0.000 1.105 297 R CA -0.537 55.587 56.100 0.041 0.000 1.193 297 R CB 0.671 30.997 30.300 0.043 0.000 1.120 297 R HN 0.440 nan 8.270 nan 0.000 0.561 298 L N 0.000 121.263 121.223 0.066 0.000 2.949 298 L HA 0.000 4.337 4.340 -0.004 0.000 0.249 298 L CA 0.000 54.890 54.840 0.084 0.000 0.813 298 L CB 0.000 42.131 42.059 0.120 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502