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 3nrb_1_C DATA FIRST_RESID 4 DATA SEQUENCE NNQYVLSLAC QDAPGIVSEV STFLFNNGAN IVEAEQFNDE DSSKFFXRVS DATA SEQUENCE VEIPVAGVND FNSAFGKVVE KYNAEWWFRP RTDRKKVVIX VSKFDHCLGD DATA SEQUENCE LLYRHRLGEL DXEVVGIISN HPREALSVSL VGDIPFHYLP VTPATKAAQE DATA SEQUENCE SQIKNIVTQS QADLIVLARY XQILSDDLSA FLSGRCINIH HSFLPGFKGA DATA SEQUENCE KPYHQAHTRG VKLIGATAHF VTAXLDEGPI IAQDVEHVSH RDSAEDLVRK DATA SEQUENCE GRDIERRVLS RAVLLFLEDR LIVNGERTVV FAD 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 4 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.523 175.510 0.022 0.000 1.280 4 N CA 0.000 53.031 53.050 -0.032 0.000 0.885 4 N CB 0.000 38.483 38.487 -0.007 0.000 1.341 5 N N 0.931 119.667 118.700 0.061 0.000 2.273 5 N HA 0.144 4.884 4.740 -0.001 0.000 0.231 5 N C -0.827 174.819 175.510 0.228 0.000 1.134 5 N CA 0.026 53.182 53.050 0.176 0.000 0.856 5 N CB 0.048 38.603 38.487 0.114 0.000 1.068 5 N HN 0.351 nan 8.380 nan 0.000 0.510 6 Q N 0.507 120.328 119.800 0.035 0.000 2.303 6 Q HA 0.364 4.704 4.340 -0.001 0.000 0.257 6 Q C -1.216 174.632 176.000 -0.254 0.000 0.941 6 Q CA -0.342 55.443 55.803 -0.030 0.000 0.931 6 Q CB 1.078 29.764 28.738 -0.087 0.000 1.215 6 Q HN 0.239 nan 8.270 nan 0.000 0.437 7 Y N 0.114 120.263 120.300 -0.253 0.000 2.545 7 Y HA 0.476 5.025 4.550 -0.001 0.000 0.348 7 Y C -0.416 175.264 175.900 -0.367 0.000 1.002 7 Y CA -1.047 56.768 58.100 -0.474 0.000 1.039 7 Y CB 1.818 39.710 38.460 -0.947 0.000 1.271 7 Y HN 0.288 nan 8.280 nan 0.000 0.467 8 V N 3.876 123.642 119.914 -0.247 0.000 2.459 8 V HA 0.384 4.504 4.120 -0.001 0.000 0.295 8 V C -0.946 175.119 176.094 -0.049 0.000 1.029 8 V CA -0.793 61.430 62.300 -0.129 0.000 0.874 8 V CB 1.663 33.417 31.823 -0.115 0.000 0.985 8 V HN 0.517 nan 8.190 nan 0.000 0.438 9 L N 5.069 126.353 121.223 0.102 0.000 2.272 9 L HA 0.694 5.034 4.340 -0.001 0.000 0.289 9 L C 0.092 177.102 176.870 0.233 0.000 1.032 9 L CA 0.710 55.719 54.840 0.282 0.000 0.810 9 L CB 1.410 43.618 42.059 0.249 0.000 1.205 9 L HN 0.718 nan 8.230 nan 0.000 0.422 10 S N 5.942 121.875 115.700 0.389 0.000 2.532 10 S HA 0.843 5.313 4.470 -0.001 0.000 0.301 10 S C -1.018 173.957 174.600 0.626 0.000 1.083 10 S CA -0.644 57.809 58.200 0.421 0.000 1.025 10 S CB 1.867 65.332 63.200 0.442 0.000 1.056 10 S HN 0.710 nan 8.310 nan 0.000 0.494 11 L N 1.611 123.172 121.223 0.564 0.000 2.513 11 L HA 0.807 5.147 4.340 -0.001 0.000 0.261 11 L C -1.659 175.492 176.870 0.469 0.000 0.945 11 L CA -0.350 54.798 54.840 0.512 0.000 0.848 11 L CB 1.506 43.844 42.059 0.464 0.000 1.334 11 L HN 0.832 nan 8.230 nan 0.000 0.407 12 A N 3.813 126.847 122.820 0.356 0.000 2.374 12 A HA 0.902 5.222 4.320 -0.001 0.000 0.305 12 A C -0.687 176.922 177.584 0.041 0.000 1.053 12 A CA -0.085 52.035 52.037 0.138 0.000 0.726 12 A CB 1.094 20.285 19.000 0.319 0.000 1.229 12 A HN 1.212 nan 8.150 nan 0.000 0.431 13 C N -1.025 118.235 119.300 -0.066 0.000 3.314 13 C HA 0.936 5.395 4.460 -0.001 0.000 0.344 13 C C 0.046 175.003 174.990 -0.056 0.000 1.461 13 C CA 0.108 59.117 59.018 -0.014 0.000 1.249 13 C CB 0.846 28.615 27.740 0.048 0.000 1.632 13 C HN 1.788 nan 8.230 nan 0.000 0.452 14 Q N 0.607 120.403 119.800 -0.008 0.000 2.297 14 Q HA 0.422 4.761 4.340 -0.001 0.000 0.267 14 Q C -0.048 175.935 176.000 -0.029 0.000 1.006 14 Q CA 0.468 56.265 55.803 -0.010 0.000 0.896 14 Q CB 0.123 28.872 28.738 0.019 0.000 1.186 14 Q HN 0.829 nan 8.270 nan 0.000 0.392 15 D N 0.589 120.965 120.400 -0.039 0.000 2.419 15 D HA 0.523 5.162 4.640 -0.001 0.000 0.236 15 D C -0.376 175.870 176.300 -0.090 0.000 1.165 15 D CA 1.538 55.487 54.000 -0.085 0.000 0.882 15 D CB 0.855 41.643 40.800 -0.020 0.000 1.201 15 D HN 1.054 nan 8.370 nan 0.000 0.443 16 A N 2.863 125.583 122.820 -0.166 0.000 2.594 16 A HA 0.322 4.642 4.320 -0.001 0.000 0.301 16 A C -2.317 175.173 177.584 -0.158 0.000 1.022 16 A CA -0.799 51.194 52.037 -0.074 0.000 0.738 16 A CB 1.051 20.119 19.000 0.113 0.000 1.263 16 A HN 0.377 nan 8.150 nan 0.000 0.409 17 P HA 0.015 nan 4.420 nan 0.000 0.226 17 P C 1.231 178.469 177.300 -0.103 0.000 1.153 17 P CA 1.642 64.689 63.100 -0.088 0.000 0.777 17 P CB 0.135 31.812 31.700 -0.039 0.000 0.794 18 G N -0.509 108.251 108.800 -0.066 0.000 2.939 18 G HA2 0.022 3.982 3.960 -0.001 0.000 0.210 18 G HA3 0.022 3.982 3.960 -0.001 0.000 0.210 18 G C 1.438 176.242 174.900 -0.161 0.000 1.160 18 G CA -0.154 44.926 45.100 -0.032 0.000 0.770 18 G HN 0.185 nan 8.290 nan 0.000 0.543 19 I N 0.712 120.983 120.570 -0.498 0.000 2.099 19 I HA -0.215 3.955 4.170 -0.001 0.000 0.239 19 I C 2.697 178.600 176.117 -0.358 0.000 1.066 19 I CA 0.995 61.842 61.300 -0.757 0.000 1.324 19 I CB -0.375 36.913 38.000 -1.186 0.000 1.037 19 I HN 0.016 nan 8.210 nan 0.000 0.401 20 V N -0.171 119.571 119.914 -0.286 0.000 2.358 20 V HA -0.282 3.837 4.120 -0.001 0.000 0.246 20 V C 2.586 178.673 176.094 -0.013 0.000 1.047 20 V CA 2.076 64.339 62.300 -0.062 0.000 1.035 20 V CB -0.678 31.155 31.823 0.017 0.000 0.658 20 V HN 0.471 nan 8.190 nan 0.000 0.452 21 S N -0.242 115.436 115.700 -0.037 0.000 2.359 21 S HA -0.292 4.177 4.470 -0.001 0.000 0.223 21 S C 2.007 176.625 174.600 0.030 0.000 1.039 21 S CA 2.295 60.494 58.200 -0.001 0.000 1.042 21 S CB -0.272 62.922 63.200 -0.011 0.000 0.915 21 S HN 0.736 nan 8.310 nan 0.000 0.439 22 E N -0.178 120.033 120.200 0.019 0.000 2.047 22 E HA -0.089 4.261 4.350 -0.001 0.000 0.191 22 E C 2.229 178.891 176.600 0.102 0.000 0.987 22 E CA 1.412 57.843 56.400 0.052 0.000 0.799 22 E CB -0.261 29.470 29.700 0.052 0.000 0.752 22 E HN 0.395 nan 8.360 nan 0.000 0.449 23 V N 1.715 121.687 119.914 0.097 0.000 2.343 23 V HA -0.264 3.856 4.120 -0.001 0.000 0.247 23 V C 2.575 178.833 176.094 0.273 0.000 1.051 23 V CA 2.118 64.557 62.300 0.231 0.000 1.036 23 V CB -0.573 31.389 31.823 0.231 0.000 0.654 23 V HN 0.349 nan 8.190 nan 0.000 0.451 24 S N -0.736 115.076 115.700 0.186 0.000 2.387 24 S HA -0.189 4.281 4.470 -0.001 0.000 0.226 24 S C 1.941 176.662 174.600 0.202 0.000 1.026 24 S CA 1.679 59.983 58.200 0.174 0.000 0.972 24 S CB -0.762 62.503 63.200 0.108 0.000 0.814 24 S HN 0.560 nan 8.310 nan 0.000 0.477 25 T N 1.938 116.603 114.554 0.185 0.000 2.708 25 T HA -0.018 4.332 4.350 -0.001 0.000 0.266 25 T C 1.296 176.144 174.700 0.247 0.000 1.037 25 T CA 1.465 63.694 62.100 0.217 0.000 1.146 25 T CB -0.642 68.319 68.868 0.155 0.000 0.865 25 T HN 0.441 nan 8.240 nan 0.000 0.435 26 F N 1.654 121.661 119.950 0.094 0.000 2.095 26 F HA -0.071 4.456 4.527 -0.001 0.000 0.298 26 F C 1.935 177.774 175.800 0.066 0.000 1.104 26 F CA 1.172 59.203 58.000 0.052 0.000 1.232 26 F CB -0.461 38.562 39.000 0.039 0.000 0.987 26 F HN 0.054 nan 8.300 nan 0.000 0.475 27 L N -1.198 120.134 121.223 0.181 0.000 2.017 27 L HA -0.209 4.131 4.340 -0.001 0.000 0.208 27 L C 2.424 179.322 176.870 0.045 0.000 1.073 27 L CA 1.440 56.340 54.840 0.099 0.000 0.745 27 L CB -0.944 41.236 42.059 0.201 0.000 0.894 27 L HN 0.223 nan 8.230 nan 0.000 0.432 28 F N 1.641 121.580 119.950 -0.017 0.000 2.069 28 F HA -0.261 4.265 4.527 -0.001 0.000 0.298 28 F C 2.374 178.130 175.800 -0.074 0.000 1.113 28 F CA 1.744 59.727 58.000 -0.028 0.000 1.214 28 F CB -0.455 38.544 39.000 -0.001 0.000 0.978 28 F HN 0.126 nan 8.300 nan 0.000 0.474 29 N N 0.526 119.083 118.700 -0.238 0.000 2.364 29 N HA -0.165 4.575 4.740 -0.001 0.000 0.183 29 N C 0.805 176.085 175.510 -0.382 0.000 1.022 29 N CA 1.106 53.937 53.050 -0.365 0.000 0.883 29 N CB -0.580 37.789 38.487 -0.195 0.000 0.965 29 N HN 0.465 nan 8.380 nan 0.000 0.438 30 N N -0.333 118.136 118.700 -0.384 0.000 2.214 30 N HA 0.108 4.848 4.740 -0.001 0.000 0.214 30 N C 0.650 176.033 175.510 -0.212 0.000 1.132 30 N CA 0.368 53.219 53.050 -0.332 0.000 0.856 30 N CB 1.017 39.225 38.487 -0.465 0.000 1.020 30 N HN 0.233 nan 8.380 nan 0.000 0.509 31 G N 0.694 109.361 108.800 -0.222 0.000 2.143 31 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.249 31 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.249 31 G C 0.244 175.108 174.900 -0.061 0.000 0.981 31 G CA 0.164 45.175 45.100 -0.149 0.000 0.665 31 G HN 0.525 nan 8.290 nan 0.000 0.528 32 A N -0.071 122.731 122.820 -0.030 0.000 2.454 32 A HA 0.599 4.918 4.320 -0.001 0.000 0.260 32 A C 0.347 177.975 177.584 0.073 0.000 1.106 32 A CA 0.397 52.455 52.037 0.035 0.000 0.780 32 A CB 0.370 19.412 19.000 0.071 0.000 1.044 32 A HN 0.767 nan 8.150 nan 0.000 0.498 33 N N 2.540 121.280 118.700 0.068 0.000 2.425 33 N HA 0.301 5.041 4.740 -0.001 0.000 0.268 33 N C -0.616 174.938 175.510 0.074 0.000 0.991 33 N CA -0.640 52.456 53.050 0.077 0.000 0.931 33 N CB 0.457 38.980 38.487 0.059 0.000 1.130 33 N HN 0.392 nan 8.380 nan 0.000 0.493 34 I N 4.783 125.401 120.570 0.080 0.000 2.505 34 I HA 0.010 4.179 4.170 -0.001 0.000 0.287 34 I C 1.356 177.503 176.117 0.051 0.000 1.104 34 I CA 0.040 61.381 61.300 0.068 0.000 1.387 34 I CB 0.280 38.323 38.000 0.072 0.000 1.404 34 I HN 0.409 nan 8.210 nan 0.000 0.528 35 V N 5.433 125.371 119.914 0.040 0.000 2.500 35 V HA 0.054 4.174 4.120 -0.001 0.000 0.243 35 V C 0.906 177.015 176.094 0.026 0.000 1.039 35 V CA 0.999 63.316 62.300 0.029 0.000 1.053 35 V CB -0.065 31.769 31.823 0.018 0.000 0.695 35 V HN 0.811 nan 8.190 nan 0.000 0.463 36 E N -0.971 119.243 120.200 0.023 0.000 2.356 36 E HA 0.657 5.006 4.350 -0.001 0.000 0.275 36 E C -1.442 175.173 176.600 0.024 0.000 0.904 36 E CA -0.325 56.088 56.400 0.022 0.000 0.757 36 E CB 2.396 32.101 29.700 0.008 0.000 1.232 36 E HN 0.236 nan 8.360 nan 0.000 0.442 37 A N 3.410 126.253 122.820 0.038 0.000 2.547 37 A HA 0.622 4.941 4.320 -0.001 0.000 0.297 37 A C -1.425 176.204 177.584 0.076 0.000 1.056 37 A CA -0.570 51.495 52.037 0.048 0.000 0.688 37 A CB 1.892 20.935 19.000 0.072 0.000 1.282 37 A HN 0.622 nan 8.150 nan 0.000 0.400 38 E N 1.279 121.534 120.200 0.091 0.000 2.335 38 E HA 0.505 4.855 4.350 -0.001 0.000 0.280 38 E C -1.092 175.658 176.600 0.251 0.000 0.918 38 E CA -0.420 56.095 56.400 0.191 0.000 0.765 38 E CB 1.495 31.370 29.700 0.292 0.000 1.218 38 E HN 0.811 nan 8.360 nan 0.000 0.425 39 Q N 3.042 122.980 119.800 0.230 0.000 2.433 39 Q HA 0.636 4.976 4.340 -0.001 0.000 0.279 39 Q C -1.502 174.617 176.000 0.197 0.000 1.105 39 Q CA -0.982 54.902 55.803 0.136 0.000 0.815 39 Q CB 2.090 30.861 28.738 0.055 0.000 1.403 39 Q HN 0.430 nan 8.270 nan 0.000 0.435 40 F N 1.879 121.755 119.950 -0.123 0.000 2.617 40 F HA 0.484 5.011 4.527 -0.001 0.000 0.325 40 F C -1.997 173.797 175.800 -0.009 0.000 1.179 40 F CA -1.024 56.962 58.000 -0.023 0.000 0.965 40 F CB 1.692 40.682 39.000 -0.017 0.000 1.232 40 F HN 0.674 nan 8.300 nan 0.000 0.461 41 N N 4.222 122.729 118.700 -0.321 0.000 2.462 41 N HA 0.188 4.928 4.740 -0.001 0.000 0.242 41 N C -1.442 173.650 175.510 -0.697 0.000 1.010 41 N CA -0.530 52.333 53.050 -0.312 0.000 0.939 41 N CB 0.863 39.340 38.487 -0.016 0.000 1.127 41 N HN 0.437 nan 8.380 nan 0.000 0.509 42 D N 1.840 121.764 120.400 -0.794 0.000 2.374 42 D HA 0.170 4.810 4.640 -0.001 0.000 0.240 42 D C 1.275 177.479 176.300 -0.160 0.000 1.229 42 D CA -0.078 53.569 54.000 -0.589 0.000 0.895 42 D CB 0.501 41.149 40.800 -0.254 0.000 1.046 42 D HN 0.581 nan 8.370 nan 0.000 0.498 43 E N 3.151 123.310 120.200 -0.068 0.000 2.130 43 E HA -0.267 4.083 4.350 -0.001 0.000 0.196 43 E C 1.517 178.129 176.600 0.019 0.000 0.998 43 E CA 1.801 58.199 56.400 -0.002 0.000 0.806 43 E CB -0.576 29.143 29.700 0.032 0.000 0.738 43 E HN 0.614 nan 8.360 nan 0.000 0.459 44 D N -0.540 119.886 120.400 0.043 0.000 2.183 44 D HA -0.059 4.580 4.640 -0.001 0.000 0.203 44 D C 1.943 178.274 176.300 0.052 0.000 0.969 44 D CA 1.745 55.779 54.000 0.056 0.000 0.842 44 D CB 0.114 40.964 40.800 0.083 0.000 0.957 44 D HN 0.497 nan 8.370 nan 0.000 0.484 45 S N -2.158 113.575 115.700 0.054 0.000 2.603 45 S HA 0.183 4.653 4.470 -0.001 0.000 0.232 45 S C 0.652 175.266 174.600 0.023 0.000 1.016 45 S CA -0.036 58.196 58.200 0.053 0.000 0.976 45 S CB 0.467 63.724 63.200 0.096 0.000 0.921 45 S HN -0.055 nan 8.310 nan 0.000 0.516 46 S N 1.258 116.960 115.700 0.003 0.000 3.462 46 S HA -0.165 4.304 4.470 -0.001 0.000 0.370 46 S C 0.032 174.611 174.600 -0.034 0.000 1.028 46 S CA 0.883 59.074 58.200 -0.016 0.000 1.119 46 S CB -1.275 61.922 63.200 -0.005 0.000 0.906 46 S HN 0.704 nan 8.310 nan 0.000 0.471 47 K N -0.470 119.893 120.400 -0.061 0.000 2.168 47 K HA 0.714 5.034 4.320 -0.001 0.000 0.239 47 K C -0.472 175.993 176.600 -0.224 0.000 0.999 47 K CA -0.642 55.549 56.287 -0.160 0.000 0.900 47 K CB 0.836 33.186 32.500 -0.250 0.000 1.111 47 K HN 0.160 nan 8.250 nan 0.000 0.452 48 F N 1.704 121.348 119.950 -0.509 0.000 2.529 48 F HA 0.492 5.019 4.527 -0.001 0.000 0.320 48 F C -1.395 174.101 175.800 -0.507 0.000 1.118 48 F CA -0.687 57.100 58.000 -0.356 0.000 0.915 48 F CB 0.721 39.587 39.000 -0.224 0.000 1.161 48 F HN 0.360 nan 8.300 nan 0.000 0.445 52 V N 2.683 122.556 119.914 -0.068 0.000 2.443 52 V HA 0.398 4.518 4.120 -0.001 0.000 0.293 52 V C -0.132 175.962 176.094 0.002 0.000 1.021 52 V CA -0.720 61.583 62.300 0.004 0.000 0.848 52 V CB 1.705 33.575 31.823 0.079 0.000 0.998 52 V HN 0.695 nan 8.190 nan 0.000 0.424 53 S N 4.194 119.888 115.700 -0.011 0.000 2.452 53 S HA 0.727 5.197 4.470 -0.001 0.000 0.284 53 S C -0.402 174.212 174.600 0.022 0.000 1.171 53 S CA -0.417 57.776 58.200 -0.012 0.000 1.064 53 S CB 0.866 64.050 63.200 -0.026 0.000 0.967 53 S HN 1.039 nan 8.310 nan 0.000 0.484 54 V N 2.523 122.459 119.914 0.037 0.000 3.040 54 V HA 0.727 4.846 4.120 -0.001 0.000 0.312 54 V C -0.912 175.225 176.094 0.071 0.000 1.115 54 V CA -1.062 61.277 62.300 0.064 0.000 0.998 54 V CB 1.824 33.705 31.823 0.096 0.000 1.042 54 V HN 0.786 nan 8.190 nan 0.000 0.433 55 E N 2.525 122.764 120.200 0.066 0.000 2.156 55 E HA 0.712 5.061 4.350 -0.001 0.000 0.279 55 E C -0.955 175.683 176.600 0.064 0.000 0.965 55 E CA -0.314 56.130 56.400 0.073 0.000 0.789 55 E CB 2.348 32.078 29.700 0.050 0.000 1.098 55 E HN 0.771 nan 8.360 nan 0.000 0.397 56 I N 3.808 124.419 120.570 0.068 0.000 2.607 56 I HA 0.379 4.549 4.170 -0.001 0.000 0.290 56 I C -2.646 173.477 176.117 0.010 0.000 1.129 56 I CA -2.774 58.536 61.300 0.016 0.000 1.042 56 I CB 2.041 40.030 38.000 -0.018 0.000 1.242 56 I HN 0.340 nan 8.210 nan 0.000 0.421 57 P HA 0.042 nan 4.420 nan 0.000 0.269 57 P C 0.988 178.290 177.300 0.003 0.000 1.217 57 P CA -0.250 62.853 63.100 0.004 0.000 0.783 57 P CB 0.668 32.359 31.700 -0.014 0.000 0.898 58 V N 1.978 121.909 119.914 0.029 0.000 2.250 58 V HA -0.372 3.748 4.120 -0.001 0.000 0.253 58 V C 2.390 178.498 176.094 0.023 0.000 1.065 58 V CA 2.903 65.227 62.300 0.040 0.000 1.039 58 V CB -1.739 30.113 31.823 0.048 0.000 0.647 58 V HN 0.733 nan 8.190 nan 0.000 0.446 59 A N 0.165 122.991 122.820 0.010 0.000 1.908 59 A HA -0.146 4.173 4.320 -0.001 0.000 0.218 59 A C 2.420 180.003 177.584 -0.001 0.000 1.181 59 A CA 2.165 54.204 52.037 0.003 0.000 0.627 59 A CB -1.256 17.736 19.000 -0.013 0.000 0.818 59 A HN 0.588 nan 8.150 nan 0.000 0.445 60 G N -0.738 108.051 108.800 -0.019 0.000 2.418 60 G HA2 -0.085 3.875 3.960 -0.001 0.000 0.217 60 G HA3 -0.085 3.875 3.960 -0.001 0.000 0.217 60 G C 1.464 176.400 174.900 0.060 0.000 1.158 60 G CA 1.199 46.289 45.100 -0.017 0.000 0.771 60 G HN 0.347 nan 8.290 nan 0.000 0.545 61 V N 1.363 121.276 119.914 -0.002 0.000 2.515 61 V HA -0.184 3.936 4.120 -0.001 0.000 0.250 61 V C 2.644 178.814 176.094 0.128 0.000 1.058 61 V CA 1.519 63.816 62.300 -0.004 0.000 1.064 61 V CB -0.490 31.224 31.823 -0.183 0.000 0.675 61 V HN 0.300 nan 8.190 nan 0.000 0.461 62 N N 0.934 119.691 118.700 0.095 0.000 2.037 62 N HA -0.166 4.574 4.740 -0.001 0.000 0.196 62 N C 0.959 176.548 175.510 0.132 0.000 1.034 62 N CA 1.867 54.979 53.050 0.103 0.000 0.861 62 N CB -0.204 38.324 38.487 0.068 0.000 1.039 62 N HN 0.536 nan 8.380 nan 0.000 0.427 63 D N -0.920 119.558 120.400 0.131 0.000 2.891 63 D HA 0.052 4.692 4.640 -0.001 0.000 0.332 63 D C 0.708 177.101 176.300 0.156 0.000 1.369 63 D CA -0.331 53.748 54.000 0.132 0.000 0.827 63 D CB -0.226 40.624 40.800 0.083 0.000 1.141 63 D HN 0.076 nan 8.370 nan 0.000 0.464 64 F N 2.144 122.120 119.950 0.043 0.000 2.091 64 F HA -0.239 4.288 4.527 -0.001 0.000 0.299 64 F C 1.690 177.533 175.800 0.071 0.000 1.103 64 F CA 1.798 59.785 58.000 -0.022 0.000 1.228 64 F CB -0.063 38.734 39.000 -0.339 0.000 0.984 64 F HN -0.037 nan 8.300 nan 0.000 0.477 65 N N -0.279 118.627 118.700 0.344 0.000 2.142 65 N HA -0.150 4.590 4.740 -0.001 0.000 0.186 65 N C 2.144 177.811 175.510 0.262 0.000 1.023 65 N CA 1.328 54.638 53.050 0.434 0.000 0.852 65 N CB -0.467 38.302 38.487 0.470 0.000 0.998 65 N HN 0.472 nan 8.380 nan 0.000 0.424 66 S N 0.985 116.772 115.700 0.144 0.000 2.345 66 S HA 0.030 4.499 4.470 -0.001 0.000 0.220 66 S C 2.115 176.692 174.600 -0.039 0.000 1.031 66 S CA 1.461 59.700 58.200 0.065 0.000 0.996 66 S CB -0.823 62.408 63.200 0.052 0.000 0.882 66 S HN 0.334 nan 8.310 nan 0.000 0.445 67 A N 0.503 123.290 122.820 -0.055 0.000 1.859 67 A HA -0.018 4.302 4.320 -0.001 0.000 0.217 67 A C 2.095 179.403 177.584 -0.461 0.000 1.198 67 A CA 2.041 54.010 52.037 -0.113 0.000 0.629 67 A CB -1.001 18.053 19.000 0.090 0.000 0.830 67 A HN 0.682 nan 8.150 nan 0.000 0.446 68 F N 1.166 120.572 119.950 -0.906 0.000 2.134 68 F HA 0.004 4.531 4.527 -0.001 0.000 0.299 68 F C 2.342 177.496 175.800 -1.076 0.000 1.097 68 F CA 1.287 58.410 58.000 -1.461 0.000 1.264 68 F CB -0.853 37.181 39.000 -1.610 0.000 1.001 68 F HN 0.196 nan 8.300 nan 0.000 0.479 69 G N 0.389 108.734 108.800 -0.759 0.000 2.469 69 G HA2 -0.307 3.653 3.960 -0.001 0.000 0.219 69 G HA3 -0.307 3.653 3.960 -0.001 0.000 0.219 69 G C 1.791 176.387 174.900 -0.507 0.000 1.150 69 G CA 1.014 45.753 45.100 -0.601 0.000 0.763 69 G HN 0.370 nan 8.290 nan 0.000 0.561 70 K N -0.060 120.095 120.400 -0.410 0.000 2.057 70 K HA -0.031 4.289 4.320 -0.001 0.000 0.207 70 K C 2.535 178.875 176.600 -0.434 0.000 1.049 70 K CA 1.114 57.200 56.287 -0.336 0.000 0.931 70 K CB -0.306 32.049 32.500 -0.241 0.000 0.714 70 K HN 0.238 nan 8.250 nan 0.000 0.440 71 V N 1.234 120.770 119.914 -0.630 0.000 2.490 71 V HA -0.174 3.946 4.120 -0.001 0.000 0.250 71 V C 2.071 177.843 176.094 -0.536 0.000 1.061 71 V CA 1.872 63.817 62.300 -0.591 0.000 1.064 71 V CB -0.321 31.041 31.823 -0.769 0.000 0.670 71 V HN 0.306 nan 8.190 nan 0.000 0.461 72 V N -3.309 116.179 119.914 -0.711 0.000 3.528 72 V HA 0.391 4.511 4.120 -0.001 0.000 0.294 72 V C 2.214 178.140 176.094 -0.279 0.000 1.404 72 V CA 1.058 63.094 62.300 -0.439 0.000 1.065 72 V CB -0.280 31.145 31.823 -0.662 0.000 0.904 72 V HN 0.460 nan 8.190 nan 0.000 0.435 73 E N 3.320 123.341 120.200 -0.298 0.000 2.108 73 E HA -0.356 3.993 4.350 -0.001 0.000 0.203 73 E C 2.067 178.543 176.600 -0.207 0.000 1.022 73 E CA 2.612 58.906 56.400 -0.178 0.000 0.823 73 E CB -0.861 28.740 29.700 -0.165 0.000 0.744 73 E HN 0.983 nan 8.360 nan 0.000 0.456 74 K N -1.163 119.026 120.400 -0.352 0.000 2.280 74 K HA -0.120 4.200 4.320 -0.001 0.000 0.202 74 K C 1.438 177.761 176.600 -0.461 0.000 1.047 74 K CA 1.580 57.598 56.287 -0.448 0.000 0.942 74 K CB -0.277 31.857 32.500 -0.611 0.000 0.739 74 K HN 0.510 nan 8.250 nan 0.000 0.457 75 Y N 1.229 121.444 120.300 -0.141 0.000 2.466 75 Y HA 0.196 4.746 4.550 -0.001 0.000 0.272 75 Y C -0.400 175.451 175.900 -0.081 0.000 1.169 75 Y CA -0.518 57.510 58.100 -0.120 0.000 1.285 75 Y CB -0.438 37.931 38.460 -0.151 0.000 1.078 75 Y HN 0.174 nan 8.280 nan 0.000 0.523 76 N N -0.334 118.379 118.700 0.023 0.000 2.725 76 N HA -0.180 4.559 4.740 -0.001 0.000 0.251 76 N C -0.292 175.253 175.510 0.058 0.000 1.031 76 N CA 0.076 53.141 53.050 0.025 0.000 0.720 76 N CB -0.756 37.739 38.487 0.013 0.000 0.930 76 N HN 0.342 nan 8.380 nan 0.000 0.543 77 A N 0.699 123.574 122.820 0.092 0.000 2.354 77 A HA 0.363 4.682 4.320 -0.001 0.000 0.269 77 A C 0.451 178.124 177.584 0.149 0.000 1.109 77 A CA -0.198 51.920 52.037 0.136 0.000 0.800 77 A CB 0.546 19.630 19.000 0.139 0.000 1.045 77 A HN 0.326 nan 8.150 nan 0.000 0.489 78 E N 0.798 121.028 120.200 0.050 0.000 2.204 78 E HA 0.528 4.878 4.350 -0.001 0.000 0.276 78 E C -0.978 175.460 176.600 -0.271 0.000 0.974 78 E CA -0.314 55.940 56.400 -0.242 0.000 0.815 78 E CB 1.465 30.944 29.700 -0.367 0.000 1.119 78 E HN 0.733 nan 8.360 nan 0.000 0.393 79 W N 2.159 122.993 121.300 -0.777 0.000 3.137 79 W HA 0.608 5.268 4.660 -0.001 0.000 0.324 79 W C -2.238 173.894 176.519 -0.646 0.000 1.253 79 W CA -0.764 56.285 57.345 -0.493 0.000 1.183 79 W CB 0.881 30.418 29.460 0.128 0.000 1.424 79 W HN 0.424 nan 8.180 nan 0.000 0.566 80 W N 2.947 124.426 121.300 0.298 0.000 3.022 80 W HA 0.564 5.223 4.660 -0.001 0.000 0.335 80 W C -1.973 174.800 176.519 0.423 0.000 1.133 80 W CA -1.229 56.221 57.345 0.175 0.000 1.219 80 W CB 2.094 31.598 29.460 0.074 0.000 1.409 80 W HN 0.404 nan 8.180 nan 0.000 0.507 81 F N 3.928 124.108 119.950 0.383 0.000 2.577 81 F HA 0.547 5.074 4.527 -0.001 0.000 0.344 81 F C -0.593 175.333 175.800 0.210 0.000 1.145 81 F CA -0.716 57.425 58.000 0.235 0.000 0.996 81 F CB 0.780 39.873 39.000 0.156 0.000 1.248 81 F HN 0.235 nan 8.300 nan 0.000 0.447 82 R N 5.805 126.207 120.500 -0.163 0.000 2.686 82 R HA 0.499 4.839 4.340 -0.001 0.000 0.286 82 R C -2.793 173.257 176.300 -0.418 0.000 0.969 82 R CA -2.106 53.899 56.100 -0.158 0.000 0.898 82 R CB 2.178 32.432 30.300 -0.077 0.000 1.183 82 R HN 0.304 nan 8.270 nan 0.000 0.456 83 P HA 0.119 nan 4.420 nan 0.000 0.271 83 P C -0.082 176.900 177.300 -0.530 0.000 1.216 83 P CA -0.168 62.320 63.100 -1.020 0.000 0.776 83 P CB 0.719 31.959 31.700 -0.766 0.000 0.881 84 R N 1.101 121.318 120.500 -0.471 0.000 2.120 84 R HA -0.101 4.238 4.340 -0.001 0.000 0.234 84 R C 1.816 177.995 176.300 -0.201 0.000 1.123 84 R CA 2.058 58.000 56.100 -0.264 0.000 0.975 84 R CB -1.032 29.147 30.300 -0.202 0.000 0.866 84 R HN 0.618 nan 8.270 nan 0.000 0.446 85 T N -1.473 112.944 114.554 -0.228 0.000 3.007 85 T HA -0.078 4.271 4.350 -0.001 0.000 0.270 85 T C 0.517 175.150 174.700 -0.113 0.000 1.107 85 T CA 0.582 62.594 62.100 -0.145 0.000 1.118 85 T CB -0.148 68.642 68.868 -0.130 0.000 0.889 85 T HN -0.059 nan 8.240 nan 0.000 0.506 86 D N 2.762 123.080 120.400 -0.137 0.000 2.441 86 D HA 0.182 4.822 4.640 -0.001 0.000 0.243 86 D C 0.063 176.328 176.300 -0.057 0.000 1.257 86 D CA -0.016 53.934 54.000 -0.083 0.000 1.027 86 D CB -0.031 40.719 40.800 -0.084 0.000 1.084 86 D HN 0.385 nan 8.370 nan 0.000 0.514 87 R N 2.691 123.171 120.500 -0.034 0.000 2.486 87 R HA -0.014 4.325 4.340 -0.001 0.000 0.303 87 R C 0.712 177.012 176.300 0.001 0.000 0.958 87 R CA 0.026 56.119 56.100 -0.011 0.000 1.077 87 R CB 0.585 30.889 30.300 0.006 0.000 0.921 87 R HN 0.085 nan 8.270 nan 0.000 0.406 88 K N 3.506 123.915 120.400 0.015 0.000 2.436 88 K HA -0.004 4.316 4.320 -0.001 0.000 0.275 88 K C 0.078 176.689 176.600 0.019 0.000 0.999 88 K CA 0.367 56.679 56.287 0.043 0.000 0.980 88 K CB 0.501 33.071 32.500 0.115 0.000 0.919 88 K HN 0.382 nan 8.250 nan 0.000 0.484 89 K N 1.606 122.017 120.400 0.018 0.000 2.227 89 K HA 0.308 4.628 4.320 -0.001 0.000 0.280 89 K C -0.551 176.036 176.600 -0.023 0.000 1.041 89 K CA -0.557 55.727 56.287 -0.004 0.000 0.905 89 K CB 1.239 33.741 32.500 0.003 0.000 1.068 89 K HN 0.196 nan 8.250 nan 0.000 0.470 90 V N 3.391 123.274 119.914 -0.052 0.000 2.588 90 V HA 0.271 4.391 4.120 -0.001 0.000 0.304 90 V C -0.409 175.639 176.094 -0.077 0.000 1.042 90 V CA -1.044 61.207 62.300 -0.083 0.000 0.877 90 V CB 1.927 33.684 31.823 -0.110 0.000 0.996 90 V HN 0.435 nan 8.190 nan 0.000 0.425 91 V N 6.288 126.151 119.914 -0.084 0.000 2.394 91 V HA 0.530 4.650 4.120 -0.001 0.000 0.282 91 V C 0.030 176.061 176.094 -0.105 0.000 1.031 91 V CA -0.130 62.121 62.300 -0.082 0.000 0.881 91 V CB 1.472 33.243 31.823 -0.086 0.000 0.982 91 V HN 0.675 nan 8.190 nan 0.000 0.451 95 S N 3.361 119.160 115.700 0.166 0.000 3.884 95 S HA 0.425 4.894 4.470 -0.001 0.000 0.212 95 S C 1.011 175.515 174.600 -0.160 0.000 1.037 95 S CA 0.074 58.327 58.200 0.088 0.000 1.611 95 S CB 0.502 63.677 63.200 -0.042 0.000 0.898 95 S HN 0.828 nan 8.310 nan 0.000 0.672 96 K N 0.212 120.265 120.400 -0.577 0.000 2.103 96 K HA 0.097 4.416 4.320 -0.001 0.000 0.204 96 K C -0.449 175.787 176.600 -0.606 0.000 1.052 96 K CA 1.025 56.783 56.287 -0.881 0.000 0.945 96 K CB -0.168 31.530 32.500 -1.336 0.000 0.722 96 K HN 0.245 nan 8.250 nan 0.000 0.443 97 F N 2.528 122.454 119.950 -0.041 0.000 2.377 97 F HA 0.075 4.601 4.527 -0.001 0.000 0.360 97 F C 0.726 176.515 175.800 -0.018 0.000 1.147 97 F CA -1.425 56.608 58.000 0.055 0.000 1.170 97 F CB 0.336 39.420 39.000 0.139 0.000 1.339 97 F HN 0.070 nan 8.300 nan 0.000 0.552 98 D N 1.453 121.942 120.400 0.148 0.000 2.358 98 D HA -0.091 4.549 4.640 -0.001 0.000 0.224 98 D C 1.504 177.820 176.300 0.026 0.000 1.123 98 D CA 0.122 54.146 54.000 0.040 0.000 0.833 98 D CB -0.612 40.222 40.800 0.056 0.000 0.946 98 D HN 0.605 nan 8.370 nan 0.000 0.505 99 H N -0.503 118.618 119.070 0.086 0.000 2.389 99 H HA -0.062 4.494 4.556 -0.001 0.000 0.299 99 H C 1.551 176.913 175.328 0.056 0.000 1.081 99 H CA 0.898 56.981 56.048 0.058 0.000 1.345 99 H CB -0.889 28.900 29.762 0.044 0.000 1.393 99 H HN 0.149 nan 8.280 nan 0.000 0.520 100 C N 1.091 120.191 119.300 -0.335 0.000 2.453 100 C HA -0.079 4.380 4.460 -0.001 0.000 0.277 100 C C 3.021 177.986 174.990 -0.042 0.000 1.262 100 C CA 0.602 59.543 59.018 -0.129 0.000 1.718 100 C CB -1.143 26.488 27.740 -0.183 0.000 2.031 100 C HN 0.497 nan 8.230 nan 0.000 0.480 101 L N 2.089 123.282 121.223 -0.049 0.000 2.013 101 L HA -0.033 4.306 4.340 -0.001 0.000 0.212 101 L C 2.380 179.281 176.870 0.052 0.000 1.073 101 L CA 2.605 57.451 54.840 0.009 0.000 0.753 101 L CB -1.329 40.748 42.059 0.031 0.000 0.890 101 L HN 0.327 nan 8.230 nan 0.000 0.432 102 G N -1.485 107.353 108.800 0.064 0.000 2.408 102 G HA2 -0.318 3.642 3.960 -0.001 0.000 0.217 102 G HA3 -0.318 3.642 3.960 -0.001 0.000 0.217 102 G C 1.317 176.298 174.900 0.136 0.000 1.150 102 G CA 0.856 46.011 45.100 0.092 0.000 0.776 102 G HN 0.500 nan 8.290 nan 0.000 0.542 103 D N 0.219 120.697 120.400 0.131 0.000 2.117 103 D HA -0.029 4.610 4.640 -0.001 0.000 0.198 103 D C 2.573 178.979 176.300 0.176 0.000 0.982 103 D CA 0.513 54.624 54.000 0.184 0.000 0.828 103 D CB -0.195 40.692 40.800 0.145 0.000 0.967 103 D HN 0.295 nan 8.370 nan 0.000 0.464 104 L N -0.160 121.126 121.223 0.104 0.000 2.046 104 L HA -0.129 4.211 4.340 -0.001 0.000 0.208 104 L C 2.553 179.485 176.870 0.103 0.000 1.077 104 L CA 0.648 55.531 54.840 0.071 0.000 0.747 104 L CB -0.329 41.742 42.059 0.020 0.000 0.896 104 L HN 0.156 nan 8.230 nan 0.000 0.432 105 L N -1.601 119.698 121.223 0.128 0.000 2.046 105 L HA -0.261 4.079 4.340 -0.001 0.000 0.208 105 L C 2.650 179.645 176.870 0.208 0.000 1.077 105 L CA 1.292 56.236 54.840 0.175 0.000 0.747 105 L CB -0.718 41.433 42.059 0.153 0.000 0.896 105 L HN 0.247 nan 8.230 nan 0.000 0.432 106 Y N 1.076 121.422 120.300 0.077 0.000 2.181 106 Y HA -0.186 4.364 4.550 -0.001 0.000 0.288 106 Y C 2.670 178.601 175.900 0.050 0.000 1.146 106 Y CA 1.379 59.510 58.100 0.051 0.000 1.164 106 Y CB -0.240 38.243 38.460 0.038 0.000 0.982 106 Y HN -0.038 nan 8.280 nan 0.000 0.515 107 R N -1.069 119.325 120.500 -0.177 0.000 2.189 107 R HA -0.149 4.191 4.340 -0.001 0.000 0.218 107 R C 2.054 178.290 176.300 -0.106 0.000 1.074 107 R CA 1.103 57.045 56.100 -0.263 0.000 0.991 107 R CB -0.619 29.635 30.300 -0.078 0.000 0.883 107 R HN 0.481 nan 8.270 nan 0.000 0.457 108 H N 1.460 120.467 119.070 -0.105 0.000 2.321 108 H HA -0.029 4.526 4.556 -0.001 0.000 0.300 108 H C 1.825 177.101 175.328 -0.086 0.000 1.087 108 H CA 1.703 57.711 56.048 -0.068 0.000 1.319 108 H CB 0.109 29.857 29.762 -0.024 0.000 1.379 108 H HN -0.030 nan 8.280 nan 0.000 0.501 109 R N -0.258 120.112 120.500 -0.217 0.000 2.148 109 R HA -0.021 4.318 4.340 -0.001 0.000 0.227 109 R C 2.401 178.556 176.300 -0.241 0.000 1.103 109 R CA 1.062 57.006 56.100 -0.261 0.000 0.983 109 R CB -0.124 30.112 30.300 -0.107 0.000 0.874 109 R HN 0.359 nan 8.270 nan 0.000 0.451 110 L N -0.573 120.468 121.223 -0.304 0.000 2.376 110 L HA -0.018 4.322 4.340 -0.001 0.000 0.219 110 L C 1.397 178.166 176.870 -0.168 0.000 1.133 110 L CA 1.033 55.712 54.840 -0.268 0.000 0.816 110 L CB -0.121 41.712 42.059 -0.377 0.000 0.933 110 L HN 0.536 nan 8.230 nan 0.000 0.449 111 G N -0.556 108.154 108.800 -0.151 0.000 2.176 111 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.232 111 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.232 111 G C 0.830 175.695 174.900 -0.057 0.000 0.986 111 G CA 0.500 45.543 45.100 -0.094 0.000 0.643 111 G HN 0.400 nan 8.290 nan 0.000 0.522 112 E N -0.352 119.807 120.200 -0.067 0.000 2.072 112 E HA 0.113 4.463 4.350 -0.001 0.000 0.190 112 E C 0.899 177.498 176.600 -0.002 0.000 0.982 112 E CA 0.408 56.784 56.400 -0.039 0.000 0.803 112 E CB -0.065 29.602 29.700 -0.054 0.000 0.755 112 E HN 0.529 nan 8.360 nan 0.000 0.453 113 L N 2.360 123.600 121.223 0.028 0.000 2.277 113 L HA 0.281 4.621 4.340 -0.001 0.000 0.284 113 L C -0.245 176.697 176.870 0.120 0.000 1.028 113 L CA -0.835 54.040 54.840 0.059 0.000 0.835 113 L CB 1.183 43.275 42.059 0.056 0.000 1.215 113 L HN 0.060 nan 8.230 nan 0.000 0.425 117 V N 5.597 125.437 119.914 -0.122 0.000 2.338 117 V HA 0.052 4.171 4.120 -0.001 0.000 0.255 117 V C 1.499 177.580 176.094 -0.021 0.000 1.082 117 V CA 0.113 62.349 62.300 -0.108 0.000 0.951 117 V CB 0.381 32.115 31.823 -0.148 0.000 1.102 117 V HN 0.624 nan 8.190 nan 0.000 0.489 118 V N 1.899 121.805 119.914 -0.013 0.000 3.041 118 V HA 0.443 4.562 4.120 -0.001 0.000 0.260 118 V C 0.906 177.031 176.094 0.053 0.000 1.105 118 V CA 1.182 63.495 62.300 0.020 0.000 1.125 118 V CB -0.613 31.220 31.823 0.015 0.000 0.730 118 V HN 0.835 nan 8.190 nan 0.000 0.479 119 G N -0.693 108.133 108.800 0.043 0.000 2.616 119 G HA2 0.619 4.578 3.960 -0.001 0.000 0.294 119 G HA3 0.619 4.578 3.960 -0.001 0.000 0.294 119 G C -1.667 173.261 174.900 0.047 0.000 1.489 119 G CA -0.792 44.368 45.100 0.099 0.000 0.836 119 G HN 0.164 nan 8.290 nan 0.000 0.527 120 I N 0.952 121.548 120.570 0.043 0.000 2.433 120 I HA 0.507 4.677 4.170 -0.001 0.000 0.292 120 I C -0.381 175.600 176.117 -0.227 0.000 1.001 120 I CA -0.807 60.459 61.300 -0.056 0.000 1.119 120 I CB 2.076 40.100 38.000 0.039 0.000 1.289 120 I HN 0.244 nan 8.210 nan 0.000 0.438 121 I N 4.579 125.004 120.570 -0.241 0.000 2.474 121 I HA 0.481 4.650 4.170 -0.001 0.000 0.294 121 I C -0.166 175.789 176.117 -0.271 0.000 1.005 121 I CA -0.323 60.794 61.300 -0.304 0.000 1.113 121 I CB 2.047 39.889 38.000 -0.263 0.000 1.289 121 I HN 0.463 nan 8.210 nan 0.000 0.436 122 S N 3.016 118.572 115.700 -0.239 0.000 2.564 122 S HA 0.328 4.797 4.470 -0.001 0.000 0.274 122 S C 0.217 174.953 174.600 0.228 0.000 1.124 122 S CA -0.804 57.450 58.200 0.091 0.000 0.869 122 S CB 1.289 64.615 63.200 0.209 0.000 1.105 122 S HN 0.749 nan 8.310 nan 0.000 0.472 123 N N 1.941 120.831 118.700 0.317 0.000 2.336 123 N HA 0.043 4.783 4.740 -0.001 0.000 0.189 123 N C -0.115 175.432 175.510 0.062 0.000 1.113 123 N CA 0.204 53.350 53.050 0.160 0.000 0.858 123 N CB -0.201 38.328 38.487 0.071 0.000 0.970 123 N HN 0.581 nan 8.380 nan 0.000 0.471 124 H N 0.333 119.590 119.070 0.313 0.000 2.670 124 H HA 0.440 4.996 4.556 -0.001 0.000 0.361 124 H C -2.351 173.043 175.328 0.110 0.000 1.169 124 H CA -1.554 54.631 56.048 0.227 0.000 1.198 124 H CB 2.346 32.146 29.762 0.063 0.000 1.700 124 H HN 0.051 nan 8.280 nan 0.000 0.542 125 P HA 0.111 nan 4.420 nan 0.000 0.276 125 P C 0.829 178.024 177.300 -0.176 0.000 1.252 125 P CA -0.367 62.364 63.100 -0.616 0.000 0.802 125 P CB 1.588 32.838 31.700 -0.750 0.000 1.035 126 R N 1.134 121.429 120.500 -0.342 0.000 2.105 126 R HA -0.209 4.131 4.340 -0.001 0.000 0.239 126 R C 2.266 178.343 176.300 -0.371 0.000 1.135 126 R CA 2.433 58.104 56.100 -0.714 0.000 0.967 126 R CB -0.909 28.785 30.300 -1.010 0.000 0.861 126 R HN 0.597 nan 8.270 nan 0.000 0.442 127 E N 0.204 120.249 120.200 -0.260 0.000 2.204 127 E HA -0.100 4.250 4.350 -0.001 0.000 0.195 127 E C 1.765 178.293 176.600 -0.120 0.000 0.990 127 E CA 1.200 57.499 56.400 -0.169 0.000 0.821 127 E CB -0.643 28.975 29.700 -0.137 0.000 0.750 127 E HN 0.660 nan 8.360 nan 0.000 0.477 128 A N -0.047 122.710 122.820 -0.105 0.000 2.172 128 A HA 0.270 4.589 4.320 -0.001 0.000 0.216 128 A C 1.377 178.924 177.584 -0.062 0.000 1.154 128 A CA 0.220 52.214 52.037 -0.072 0.000 0.701 128 A CB -0.362 18.611 19.000 -0.045 0.000 0.789 128 A HN 0.469 nan 8.150 nan 0.000 0.465 129 L N 0.595 121.783 121.223 -0.059 0.000 2.462 129 L HA 0.093 4.433 4.340 -0.001 0.000 0.272 129 L C 1.203 178.054 176.870 -0.031 0.000 1.166 129 L CA -0.404 54.420 54.840 -0.028 0.000 0.880 129 L CB 1.085 43.128 42.059 -0.026 0.000 1.142 129 L HN 0.180 nan 8.230 nan 0.000 0.473 130 S N 1.688 117.385 115.700 -0.005 0.000 2.475 130 S HA 0.012 4.481 4.470 -0.001 0.000 0.224 130 S C 0.909 175.512 174.600 0.005 0.000 1.042 130 S CA 0.345 58.543 58.200 -0.002 0.000 0.935 130 S CB 0.498 63.706 63.200 0.013 0.000 0.801 130 S HN 0.631 nan 8.310 nan 0.000 0.509 131 V N -0.802 119.126 119.914 0.024 0.000 2.925 131 V HA 0.550 4.670 4.120 -0.001 0.000 0.361 131 V C -0.447 175.666 176.094 0.032 0.000 1.361 131 V CA -0.506 61.807 62.300 0.023 0.000 1.184 131 V CB 0.237 32.082 31.823 0.037 0.000 1.245 131 V HN 0.111 nan 8.190 nan 0.000 0.575 132 S N 2.083 117.801 115.700 0.030 0.000 2.707 132 S HA 0.671 5.140 4.470 -0.001 0.000 0.303 132 S C -0.844 173.777 174.600 0.036 0.000 1.132 132 S CA -0.343 57.886 58.200 0.050 0.000 1.046 132 S CB 1.986 65.228 63.200 0.068 0.000 1.004 132 S HN 0.434 nan 8.310 nan 0.000 0.483 133 L N 5.909 127.163 121.223 0.052 0.000 2.363 133 L HA 0.341 4.680 4.340 -0.001 0.000 0.286 133 L C 0.783 177.687 176.870 0.057 0.000 1.106 133 L CA 0.461 55.326 54.840 0.042 0.000 0.859 133 L CB 0.013 42.103 42.059 0.052 0.000 1.223 133 L HN 0.564 nan 8.230 nan 0.000 0.446 134 V N 5.034 124.968 119.914 0.033 0.000 2.346 134 V HA 0.111 4.231 4.120 -0.001 0.000 0.244 134 V C 1.946 178.069 176.094 0.049 0.000 1.037 134 V CA 1.397 63.732 62.300 0.058 0.000 1.029 134 V CB -1.364 30.475 31.823 0.027 0.000 0.663 134 V HN 1.111 nan 8.190 nan 0.000 0.454 135 G N 0.645 109.455 108.800 0.016 0.000 2.622 135 G HA2 -0.394 3.566 3.960 -0.001 0.000 0.307 135 G HA3 -0.394 3.566 3.960 -0.001 0.000 0.307 135 G C 0.491 175.403 174.900 0.020 0.000 1.226 135 G CA 0.641 45.750 45.100 0.015 0.000 0.997 135 G HN 0.394 nan 8.290 nan 0.000 0.551 136 D N 0.972 121.390 120.400 0.030 0.000 2.355 136 D HA 0.152 4.791 4.640 -0.001 0.000 0.218 136 D C 1.455 177.780 176.300 0.042 0.000 1.004 136 D CA 0.182 54.200 54.000 0.030 0.000 0.880 136 D CB -0.075 40.742 40.800 0.028 0.000 0.911 136 D HN 0.475 nan 8.370 nan 0.000 0.528 137 I N 2.273 122.880 120.570 0.061 0.000 2.683 137 I HA 0.001 4.171 4.170 -0.001 0.000 0.286 137 I C -1.954 174.202 176.117 0.066 0.000 1.175 137 I CA -1.453 59.889 61.300 0.070 0.000 1.429 137 I CB 0.311 38.364 38.000 0.090 0.000 1.371 137 I HN -0.292 nan 8.210 nan 0.000 0.569 138 P HA -0.007 nan 4.420 nan 0.000 0.263 138 P C -0.921 176.341 177.300 -0.064 0.000 1.195 138 P CA 0.239 63.311 63.100 -0.046 0.000 0.762 138 P CB 0.198 31.870 31.700 -0.046 0.000 0.799 139 F N 4.051 123.844 119.950 -0.262 0.000 2.458 139 F HA 0.363 4.890 4.527 -0.001 0.000 0.336 139 F C 0.004 175.628 175.800 -0.293 0.000 1.114 139 F CA -0.419 57.473 58.000 -0.179 0.000 0.987 139 F CB 1.057 40.017 39.000 -0.067 0.000 1.130 139 F HN 0.334 nan 8.300 nan 0.000 0.458 140 H N 6.496 125.319 119.070 -0.411 0.000 2.685 140 H HA 0.108 4.664 4.556 -0.001 0.000 0.307 140 H C -1.440 173.734 175.328 -0.257 0.000 1.017 140 H CA -0.542 55.384 56.048 -0.204 0.000 1.237 140 H CB 1.126 30.778 29.762 -0.184 0.000 1.409 140 H HN 0.594 nan 8.280 nan 0.000 0.488 141 Y N 4.897 125.204 120.300 0.012 0.000 2.425 141 Y HA 0.263 4.812 4.550 -0.001 0.000 0.347 141 Y C -0.884 175.038 175.900 0.038 0.000 0.976 141 Y CA -1.065 57.087 58.100 0.087 0.000 1.190 141 Y CB 0.148 38.762 38.460 0.256 0.000 1.136 141 Y HN 0.493 nan 8.280 nan 0.000 0.517 142 L N 10.327 131.460 121.223 -0.151 0.000 2.445 142 L HA 0.363 4.703 4.340 -0.001 0.000 0.252 142 L C -2.292 174.409 176.870 -0.281 0.000 1.105 142 L CA -1.991 52.699 54.840 -0.250 0.000 0.943 142 L CB 1.008 42.988 42.059 -0.130 0.000 1.277 142 L HN 0.504 nan 8.230 nan 0.000 0.465 143 P HA 0.009 nan 4.420 nan 0.000 0.268 143 P C -0.628 176.562 177.300 -0.184 0.000 1.208 143 P CA 0.083 62.985 63.100 -0.329 0.000 0.777 143 P CB 2.367 33.827 31.700 -0.400 0.000 0.875 144 V N 1.888 121.729 119.914 -0.121 0.000 2.709 144 V HA 0.595 4.715 4.120 -0.001 0.000 0.308 144 V C -0.264 175.789 176.094 -0.069 0.000 1.062 144 V CA -0.179 62.073 62.300 -0.081 0.000 0.901 144 V CB 2.260 34.054 31.823 -0.048 0.000 1.003 144 V HN 0.932 nan 8.190 nan 0.000 0.425 145 T N 3.417 117.938 114.554 -0.055 0.000 2.916 145 T HA 0.617 4.967 4.350 -0.001 0.000 0.292 145 T C -2.373 172.307 174.700 -0.033 0.000 1.064 145 T CA -1.833 60.243 62.100 -0.041 0.000 1.011 145 T CB 1.994 70.840 68.868 -0.036 0.000 1.152 145 T HN 0.357 nan 8.240 nan 0.000 0.510 146 P HA -0.038 nan 4.420 nan 0.000 0.215 146 P C 1.757 179.045 177.300 -0.020 0.000 1.157 146 P CA 1.828 64.917 63.100 -0.019 0.000 0.868 146 P CB -0.369 31.322 31.700 -0.014 0.000 0.788 147 A N -0.609 122.199 122.820 -0.021 0.000 1.986 147 A HA -0.190 4.129 4.320 -0.001 0.000 0.220 147 A C 1.976 179.544 177.584 -0.027 0.000 1.171 147 A CA 2.527 54.551 52.037 -0.021 0.000 0.640 147 A CB -1.769 17.219 19.000 -0.020 0.000 0.811 147 A HN 0.394 nan 8.150 nan 0.000 0.451 148 T N -4.133 110.401 114.554 -0.033 0.000 3.129 148 T HA 0.263 4.613 4.350 -0.001 0.000 0.267 148 T C 1.248 175.922 174.700 -0.044 0.000 1.018 148 T CA 0.554 62.629 62.100 -0.041 0.000 0.903 148 T CB 0.266 69.104 68.868 -0.051 0.000 1.067 148 T HN 0.339 nan 8.240 nan 0.000 0.549 149 K N 2.048 122.427 120.400 -0.035 0.000 2.044 149 K HA 0.035 4.354 4.320 -0.001 0.000 0.210 149 K C 2.430 179.006 176.600 -0.039 0.000 1.049 149 K CA 1.660 57.927 56.287 -0.032 0.000 0.927 149 K CB -0.781 31.706 32.500 -0.021 0.000 0.713 149 K HN 0.420 nan 8.250 nan 0.000 0.443 150 A N 0.487 123.283 122.820 -0.039 0.000 1.877 150 A HA -0.078 4.242 4.320 -0.001 0.000 0.216 150 A C 2.362 179.909 177.584 -0.062 0.000 1.186 150 A CA 1.974 53.983 52.037 -0.047 0.000 0.620 150 A CB -1.086 17.891 19.000 -0.038 0.000 0.822 150 A HN 0.458 nan 8.150 nan 0.000 0.443 151 A N -1.142 121.643 122.820 -0.058 0.000 1.933 151 A HA -0.213 4.107 4.320 -0.001 0.000 0.218 151 A C 2.222 179.757 177.584 -0.083 0.000 1.175 151 A CA 1.777 53.774 52.037 -0.067 0.000 0.628 151 A CB -0.520 18.446 19.000 -0.058 0.000 0.814 151 A HN 0.591 nan 8.150 nan 0.000 0.444 152 Q N -0.102 119.651 119.800 -0.079 0.000 2.046 152 Q HA -0.199 4.140 4.340 -0.001 0.000 0.200 152 Q C 1.889 177.825 176.000 -0.106 0.000 0.975 152 Q CA 1.849 57.598 55.803 -0.089 0.000 0.836 152 Q CB -0.260 28.435 28.738 -0.072 0.000 0.896 152 Q HN 0.784 nan 8.270 nan 0.000 0.428 153 E N 0.037 120.179 120.200 -0.097 0.000 2.130 153 E HA -0.176 4.173 4.350 -0.001 0.000 0.196 153 E C 2.008 178.485 176.600 -0.205 0.000 0.998 153 E CA 1.294 57.613 56.400 -0.135 0.000 0.806 153 E CB -0.151 29.485 29.700 -0.106 0.000 0.738 153 E HN 0.228 nan 8.360 nan 0.000 0.459 154 S N 0.440 116.038 115.700 -0.170 0.000 2.383 154 S HA -0.195 4.274 4.470 -0.001 0.000 0.227 154 S C 1.934 176.422 174.600 -0.187 0.000 1.026 154 S CA 1.220 59.311 58.200 -0.183 0.000 0.981 154 S CB 0.010 63.136 63.200 -0.123 0.000 0.818 154 S HN 0.231 nan 8.310 nan 0.000 0.472 155 Q N 0.056 119.760 119.800 -0.161 0.000 2.123 155 Q HA 0.031 4.371 4.340 -0.001 0.000 0.199 155 Q C 2.128 178.001 176.000 -0.213 0.000 0.966 155 Q CA 1.450 57.156 55.803 -0.162 0.000 0.845 155 Q CB -0.236 28.420 28.738 -0.136 0.000 0.907 155 Q HN 0.574 nan 8.270 nan 0.000 0.439 156 I N 0.986 121.417 120.570 -0.231 0.000 2.163 156 I HA -0.333 3.836 4.170 -0.001 0.000 0.243 156 I C 2.136 178.079 176.117 -0.290 0.000 1.085 156 I CA 1.405 62.547 61.300 -0.263 0.000 1.347 156 I CB -0.190 37.657 38.000 -0.255 0.000 1.044 156 I HN 0.113 nan 8.210 nan 0.000 0.408 157 K N 0.454 120.602 120.400 -0.419 0.000 2.074 157 K HA -0.201 4.119 4.320 -0.001 0.000 0.209 157 K C 1.835 178.312 176.600 -0.206 0.000 1.048 157 K CA 1.773 57.680 56.287 -0.633 0.000 0.926 157 K CB -0.300 31.655 32.500 -0.907 0.000 0.713 157 K HN 0.289 nan 8.250 nan 0.000 0.444 158 N N 0.737 119.332 118.700 -0.175 0.000 2.331 158 N HA -0.032 4.708 4.740 -0.001 0.000 0.180 158 N C 1.732 177.190 175.510 -0.087 0.000 1.019 158 N CA 0.830 53.829 53.050 -0.086 0.000 0.881 158 N CB -0.064 38.371 38.487 -0.086 0.000 0.972 158 N HN 0.162 nan 8.380 nan 0.000 0.435 159 I N -0.072 120.398 120.570 -0.167 0.000 2.252 159 I HA -0.181 3.989 4.170 -0.001 0.000 0.245 159 I C 1.904 177.955 176.117 -0.109 0.000 1.102 159 I CA 0.630 61.797 61.300 -0.222 0.000 1.385 159 I CB -0.125 37.583 38.000 -0.487 0.000 1.064 159 I HN -0.091 nan 8.210 nan 0.000 0.414 160 V N 0.450 120.333 119.914 -0.052 0.000 2.295 160 V HA -0.276 3.844 4.120 -0.001 0.000 0.246 160 V C 2.504 178.644 176.094 0.077 0.000 1.049 160 V CA 2.505 64.831 62.300 0.043 0.000 1.024 160 V CB -0.975 30.953 31.823 0.176 0.000 0.648 160 V HN 0.463 nan 8.190 nan 0.000 0.447 161 T N -0.670 113.964 114.554 0.134 0.000 2.674 161 T HA -0.278 4.072 4.350 -0.001 0.000 0.265 161 T C 1.950 176.675 174.700 0.042 0.000 1.039 161 T CA 1.931 64.092 62.100 0.102 0.000 1.150 161 T CB -0.266 68.686 68.868 0.141 0.000 0.864 161 T HN 0.401 nan 8.240 nan 0.000 0.427 162 Q N 1.529 121.344 119.800 0.024 0.000 2.119 162 Q HA -0.073 4.266 4.340 -0.001 0.000 0.201 162 Q C 2.319 178.327 176.000 0.015 0.000 0.972 162 Q CA 1.841 57.652 55.803 0.014 0.000 0.847 162 Q CB -0.413 28.328 28.738 0.004 0.000 0.903 162 Q HN 0.622 nan 8.270 nan 0.000 0.433 163 S N -0.724 114.982 115.700 0.009 0.000 2.515 163 S HA -0.094 4.375 4.470 -0.001 0.000 0.231 163 S C 0.343 174.950 174.600 0.012 0.000 0.987 163 S CA 0.566 58.774 58.200 0.013 0.000 0.936 163 S CB -0.203 63.000 63.200 0.006 0.000 0.766 163 S HN 0.512 nan 8.310 nan 0.000 0.528 164 Q N 0.153 119.960 119.800 0.012 0.000 2.475 164 Q HA -0.171 4.168 4.340 -0.001 0.000 0.280 164 Q C 0.200 176.203 176.000 0.004 0.000 1.234 164 Q CA 0.251 56.060 55.803 0.009 0.000 0.873 164 Q CB -2.477 26.269 28.738 0.014 0.000 1.256 164 Q HN 0.833 nan 8.270 nan 0.000 0.475 165 A N 0.505 123.323 122.820 -0.004 0.000 2.565 165 A HA -0.009 4.311 4.320 -0.001 0.000 0.237 165 A C 0.930 178.509 177.584 -0.010 0.000 1.053 165 A CA 0.556 52.585 52.037 -0.014 0.000 0.755 165 A CB 0.279 19.261 19.000 -0.031 0.000 0.980 165 A HN 0.327 nan 8.150 nan 0.000 0.506 166 D N 0.317 120.723 120.400 0.010 0.000 2.271 166 D HA 0.101 4.741 4.640 -0.001 0.000 0.206 166 D C -0.029 176.284 176.300 0.022 0.000 0.967 166 D CA 0.847 54.882 54.000 0.059 0.000 0.867 166 D CB 0.234 41.111 40.800 0.130 0.000 0.960 166 D HN 0.364 nan 8.370 nan 0.000 0.509 167 L N 0.665 121.830 121.223 -0.095 0.000 2.431 167 L HA 0.423 4.763 4.340 -0.001 0.000 0.266 167 L C -1.786 174.956 176.870 -0.214 0.000 0.978 167 L CA -0.744 53.912 54.840 -0.305 0.000 0.822 167 L CB 2.200 43.967 42.059 -0.485 0.000 1.310 167 L HN -0.289 nan 8.230 nan 0.000 0.409 168 I N 5.178 125.616 120.570 -0.220 0.000 2.418 168 I HA 0.504 4.673 4.170 -0.001 0.000 0.287 168 I C -0.713 175.294 176.117 -0.183 0.000 1.008 168 I CA -0.482 60.723 61.300 -0.158 0.000 1.104 168 I CB 1.977 39.919 38.000 -0.097 0.000 1.264 168 I HN 0.215 nan 8.210 nan 0.000 0.438 169 V N 7.040 126.852 119.914 -0.170 0.000 2.370 169 V HA 0.394 4.514 4.120 -0.001 0.000 0.283 169 V C 0.044 176.064 176.094 -0.123 0.000 1.023 169 V CA -0.637 61.565 62.300 -0.163 0.000 0.857 169 V CB 1.588 33.319 31.823 -0.153 0.000 0.985 169 V HN 0.446 nan 8.190 nan 0.000 0.443 170 L N 4.969 126.130 121.223 -0.103 0.000 2.302 170 L HA 0.532 4.872 4.340 -0.001 0.000 0.285 170 L C 0.756 177.617 176.870 -0.014 0.000 1.090 170 L CA -0.241 54.580 54.840 -0.032 0.000 0.866 170 L CB 0.904 42.972 42.059 0.015 0.000 1.244 170 L HN 0.721 nan 8.230 nan 0.000 0.435 171 A N 4.690 127.507 122.820 -0.006 0.000 3.157 171 A HA 0.394 4.714 4.320 -0.001 0.000 0.276 171 A C 0.584 178.154 177.584 -0.023 0.000 1.524 171 A CA -0.440 51.576 52.037 -0.034 0.000 1.236 171 A CB -0.307 18.664 19.000 -0.048 0.000 1.173 171 A HN 0.689 nan 8.150 nan 0.000 0.595 172 R N -1.132 119.368 120.500 -0.000 0.000 3.418 172 R HA -0.194 4.145 4.340 -0.001 0.000 0.274 172 R C -0.521 175.834 176.300 0.091 0.000 1.108 172 R CA 0.640 56.748 56.100 0.014 0.000 0.741 172 R CB -2.872 27.405 30.300 -0.039 0.000 1.223 172 R HN 0.749 nan 8.270 nan 0.000 0.434 176 I N 2.720 123.281 120.570 -0.014 0.000 2.683 176 I HA 0.077 4.247 4.170 -0.001 0.000 0.286 176 I C 0.658 176.810 176.117 0.059 0.000 1.175 176 I CA 0.223 61.543 61.300 0.035 0.000 1.429 176 I CB -0.161 37.856 38.000 0.028 0.000 1.371 176 I HN 0.453 nan 8.210 nan 0.000 0.569 177 L N 6.019 127.291 121.223 0.083 0.000 2.292 177 L HA 0.230 4.570 4.340 -0.001 0.000 0.284 177 L C 0.974 177.877 176.870 0.054 0.000 1.065 177 L CA -0.482 54.408 54.840 0.083 0.000 0.806 177 L CB 1.218 43.337 42.059 0.101 0.000 1.175 177 L HN 0.755 nan 8.230 nan 0.000 0.431 178 S N 0.877 116.600 115.700 0.037 0.000 2.580 178 S HA -0.015 4.455 4.470 -0.001 0.000 0.261 178 S C 0.692 175.314 174.600 0.035 0.000 1.366 178 S CA -0.514 57.703 58.200 0.027 0.000 0.996 178 S CB 0.828 64.035 63.200 0.012 0.000 0.902 178 S HN 0.600 nan 8.310 nan 0.000 0.566 179 D N 0.648 121.067 120.400 0.031 0.000 2.144 179 D HA -0.093 4.547 4.640 -0.001 0.000 0.199 179 D C 1.483 177.810 176.300 0.046 0.000 0.984 179 D CA 1.707 55.730 54.000 0.037 0.000 0.834 179 D CB -0.657 40.160 40.800 0.029 0.000 0.955 179 D HN 0.863 nan 8.370 nan 0.000 0.465 180 D N -0.159 120.264 120.400 0.037 0.000 2.097 180 D HA -0.152 4.488 4.640 -0.001 0.000 0.195 180 D C 1.973 178.314 176.300 0.068 0.000 0.989 180 D CA 0.580 54.607 54.000 0.045 0.000 0.827 180 D CB -0.053 40.758 40.800 0.019 0.000 0.966 180 D HN 0.002 nan 8.370 nan 0.000 0.456 181 L N 0.158 121.404 121.223 0.038 0.000 2.093 181 L HA -0.029 4.311 4.340 -0.001 0.000 0.208 181 L C 2.172 179.116 176.870 0.124 0.000 1.085 181 L CA 1.553 56.418 54.840 0.042 0.000 0.755 181 L CB -0.693 41.358 42.059 -0.013 0.000 0.904 181 L HN -0.018 nan 8.230 nan 0.000 0.435 182 S N -0.194 115.563 115.700 0.095 0.000 2.368 182 S HA -0.116 4.354 4.470 -0.001 0.000 0.224 182 S C 2.115 176.777 174.600 0.102 0.000 1.029 182 S CA 0.993 59.252 58.200 0.097 0.000 0.988 182 S CB -0.576 62.670 63.200 0.076 0.000 0.838 182 S HN 0.658 nan 8.310 nan 0.000 0.462 183 A N 1.471 124.351 122.820 0.099 0.000 1.865 183 A HA -0.145 4.174 4.320 -0.001 0.000 0.217 183 A C 1.895 179.542 177.584 0.105 0.000 1.191 183 A CA 1.765 53.854 52.037 0.086 0.000 0.623 183 A CB -1.145 17.902 19.000 0.078 0.000 0.826 183 A HN 0.509 nan 8.150 nan 0.000 0.444 184 F N 0.382 120.330 119.950 -0.003 0.000 2.115 184 F HA -0.194 4.333 4.527 -0.001 0.000 0.300 184 F C 1.730 177.522 175.800 -0.014 0.000 1.092 184 F CA 2.053 60.046 58.000 -0.011 0.000 1.245 184 F CB -0.100 38.888 39.000 -0.019 0.000 0.995 184 F HN 0.143 nan 8.300 nan 0.000 0.481 185 L N -0.621 120.696 121.223 0.156 0.000 2.509 185 L HA 0.054 4.393 4.340 -0.001 0.000 0.222 185 L C 1.276 178.139 176.870 -0.012 0.000 1.123 185 L CA -0.029 54.840 54.840 0.048 0.000 0.856 185 L CB -0.560 41.575 42.059 0.127 0.000 0.985 185 L HN -0.021 nan 8.230 nan 0.000 0.456 186 S N 0.276 115.975 115.700 -0.001 0.000 2.626 186 S HA 0.179 4.648 4.470 -0.001 0.000 0.303 186 S C 1.305 175.880 174.600 -0.042 0.000 1.256 186 S CA 0.951 59.151 58.200 -0.000 0.000 1.069 186 S CB 0.222 63.424 63.200 0.003 0.000 0.807 186 S HN 0.658 nan 8.310 nan 0.000 0.500 187 G N 4.488 113.257 108.800 -0.051 0.000 2.241 187 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.244 187 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.244 187 G C 0.394 175.247 174.900 -0.078 0.000 0.998 187 G CA 0.360 45.371 45.100 -0.148 0.000 0.621 187 G HN 0.975 nan 8.290 nan 0.000 0.519 188 R N -1.239 119.264 120.500 0.004 0.000 2.592 188 R HA 0.594 4.934 4.340 -0.001 0.000 0.439 188 R C 0.125 176.391 176.300 -0.057 0.000 0.995 188 R CA 0.185 56.291 56.100 0.010 0.000 1.141 188 R CB -0.141 30.139 30.300 -0.032 0.000 1.495 188 R HN 0.620 nan 8.270 nan 0.000 0.579 189 C N 1.558 120.887 119.300 0.047 0.000 2.431 189 C HA 0.643 5.102 4.460 -0.001 0.000 0.321 189 C C -0.677 174.290 174.990 -0.038 0.000 1.202 189 C CA -0.676 58.321 59.018 -0.035 0.000 1.398 189 C CB 0.560 28.293 27.740 -0.012 0.000 2.047 189 C HN 0.563 nan 8.230 nan 0.000 0.465 190 I N 5.378 125.819 120.570 -0.216 0.000 2.404 190 I HA 0.399 4.568 4.170 -0.001 0.000 0.293 190 I C -0.272 175.669 176.117 -0.293 0.000 0.992 190 I CA -0.096 60.998 61.300 -0.343 0.000 1.149 190 I CB 1.648 39.394 38.000 -0.424 0.000 1.315 190 I HN 0.707 nan 8.210 nan 0.000 0.446 191 N N 5.088 123.542 118.700 -0.410 0.000 2.384 191 N HA 0.532 5.272 4.740 -0.001 0.000 0.301 191 N C -1.331 174.021 175.510 -0.263 0.000 1.133 191 N CA -0.554 52.295 53.050 -0.334 0.000 0.853 191 N CB 1.783 39.994 38.487 -0.459 0.000 1.241 191 N HN 0.466 nan 8.380 nan 0.000 0.502 192 I N 2.171 122.691 120.570 -0.082 0.000 2.330 192 I HA 0.294 4.463 4.170 -0.001 0.000 0.289 192 I C -1.015 175.196 176.117 0.157 0.000 1.001 192 I CA -0.478 60.833 61.300 0.019 0.000 1.193 192 I CB 0.180 38.184 38.000 0.007 0.000 1.345 192 I HN 0.645 nan 8.210 nan 0.000 0.461 193 H N 6.685 125.848 119.070 0.155 0.000 2.458 193 H HA 0.444 4.999 4.556 -0.001 0.000 0.330 193 H C -0.128 175.332 175.328 0.219 0.000 1.111 193 H CA -0.462 55.727 56.048 0.236 0.000 1.245 193 H CB 0.743 30.632 29.762 0.211 0.000 1.456 193 H HN 0.560 nan 8.280 nan 0.000 0.488 194 H N 2.785 121.457 119.070 -0.664 0.000 2.672 194 H HA 0.317 4.873 4.556 -0.001 0.000 0.262 194 H C -0.734 174.182 175.328 -0.686 0.000 1.577 194 H CA -0.211 55.530 56.048 -0.511 0.000 1.183 194 H CB -1.044 28.473 29.762 -0.409 0.000 1.546 194 H HN 0.404 nan 8.280 nan 0.000 0.502 195 S N -0.436 115.011 115.700 -0.421 0.000 2.638 195 S HA 0.379 4.848 4.470 -0.001 0.000 0.274 195 S C -0.968 173.711 174.600 0.131 0.000 1.157 195 S CA -1.117 57.045 58.200 -0.063 0.000 0.826 195 S CB 1.302 64.556 63.200 0.091 0.000 1.139 195 S HN 0.186 nan 8.310 nan 0.000 0.474 196 F N 2.479 122.487 119.950 0.095 0.000 2.509 196 F HA 0.456 4.983 4.527 -0.001 0.000 0.350 196 F C -0.088 175.727 175.800 0.025 0.000 1.220 196 F CA -0.872 57.165 58.000 0.062 0.000 1.151 196 F CB -0.405 38.620 39.000 0.042 0.000 1.379 196 F HN 0.496 nan 8.300 nan 0.000 0.610 197 L N 8.031 129.084 121.223 -0.283 0.000 2.461 197 L HA 0.152 4.492 4.340 -0.001 0.000 0.272 197 L C -0.977 175.726 176.870 -0.278 0.000 1.197 197 L CA -1.405 53.305 54.840 -0.216 0.000 0.836 197 L CB 0.416 42.339 42.059 -0.225 0.000 1.105 197 L HN 0.451 nan 8.230 nan 0.000 0.477 198 P HA -0.006 nan 4.420 nan 0.000 0.237 198 P C 0.583 177.812 177.300 -0.119 0.000 1.178 198 P CA 0.225 63.258 63.100 -0.113 0.000 0.766 198 P CB 0.115 31.763 31.700 -0.086 0.000 0.876 199 G N 0.191 108.913 108.800 -0.130 0.000 2.544 199 G HA2 0.230 4.189 3.960 -0.001 0.000 0.242 199 G HA3 0.230 4.189 3.960 -0.001 0.000 0.242 199 G C -0.397 174.346 174.900 -0.262 0.000 1.247 199 G CA -0.356 44.510 45.100 -0.390 0.000 0.840 199 G HN 0.008 nan 8.290 nan 0.000 0.578 200 F N -1.444 118.532 119.950 0.043 0.000 2.891 200 F HA -0.188 4.339 4.527 -0.001 0.000 0.272 200 F C 1.133 176.990 175.800 0.095 0.000 1.004 200 F CA 0.255 58.276 58.000 0.034 0.000 0.938 200 F CB -2.060 36.934 39.000 -0.010 0.000 0.939 200 F HN 0.436 nan 8.300 nan 0.000 0.833 201 K N 0.481 120.956 120.400 0.126 0.000 2.180 201 K HA 0.543 4.862 4.320 -0.001 0.000 0.251 201 K C 1.224 177.868 176.600 0.073 0.000 1.014 201 K CA 0.156 56.446 56.287 0.006 0.000 0.913 201 K CB 0.442 32.894 32.500 -0.079 0.000 1.008 201 K HN 0.603 nan 8.250 nan 0.000 0.490 202 G N 0.127 108.946 108.800 0.031 0.000 2.542 202 G HA2 -0.167 3.793 3.960 -0.001 0.000 0.235 202 G HA3 -0.167 3.793 3.960 -0.001 0.000 0.235 202 G C -0.640 174.330 174.900 0.116 0.000 1.286 202 G CA -0.404 44.739 45.100 0.071 0.000 0.904 202 G HN 0.830 nan 8.290 nan 0.000 0.577 203 A N -0.169 122.697 122.820 0.076 0.000 2.322 203 A HA 0.681 5.001 4.320 -0.001 0.000 0.269 203 A C 1.051 178.652 177.584 0.029 0.000 1.094 203 A CA 0.975 53.052 52.037 0.067 0.000 0.807 203 A CB -0.011 19.019 19.000 0.049 0.000 1.047 203 A HN 1.704 nan 8.150 nan 0.000 0.487 204 K N 0.451 120.871 120.400 0.032 0.000 3.278 204 K HA -0.142 4.178 4.320 -0.001 0.000 0.270 204 K C -1.933 174.661 176.600 -0.010 0.000 0.955 204 K CA 0.643 56.957 56.287 0.044 0.000 0.723 204 K CB -1.084 31.380 32.500 -0.060 0.000 1.382 204 K HN 0.647 nan 8.250 nan 0.000 0.461 205 P HA -0.183 nan 4.420 nan 0.000 0.221 205 P C 0.908 177.956 177.300 -0.419 0.000 1.150 205 P CA 1.258 64.145 63.100 -0.355 0.000 0.800 205 P CB 0.017 31.332 31.700 -0.642 0.000 0.787 206 Y N -0.086 120.113 120.300 -0.168 0.000 2.263 206 Y HA -0.137 4.413 4.550 -0.001 0.000 0.292 206 Y C 2.673 178.419 175.900 -0.257 0.000 1.130 206 Y CA 1.222 59.197 58.100 -0.208 0.000 1.179 206 Y CB -1.647 36.712 38.460 -0.169 0.000 0.998 206 Y HN 0.142 nan 8.280 nan 0.000 0.532 207 H N -0.835 118.232 119.070 -0.005 0.000 2.389 207 H HA -0.110 4.445 4.556 -0.001 0.000 0.299 207 H C 2.040 177.315 175.328 -0.087 0.000 1.081 207 H CA 1.578 57.616 56.048 -0.016 0.000 1.345 207 H CB -0.212 29.547 29.762 -0.003 0.000 1.393 207 H HN 0.371 nan 8.280 nan 0.000 0.520 208 Q N 0.121 119.862 119.800 -0.098 0.000 2.096 208 Q HA -0.147 4.192 4.340 -0.001 0.000 0.204 208 Q C 2.598 178.204 176.000 -0.656 0.000 0.982 208 Q CA 1.250 56.891 55.803 -0.271 0.000 0.850 208 Q CB -0.161 28.452 28.738 -0.208 0.000 0.901 208 Q HN 0.531 nan 8.270 nan 0.000 0.422 209 A N 0.652 122.855 122.820 -1.028 0.000 1.877 209 A HA -0.261 4.059 4.320 -0.001 0.000 0.216 209 A C 1.828 179.257 177.584 -0.258 0.000 1.186 209 A CA 1.926 53.425 52.037 -0.897 0.000 0.620 209 A CB -0.850 17.826 19.000 -0.541 0.000 0.822 209 A HN 0.476 nan 8.150 nan 0.000 0.443 210 H N -0.136 118.798 119.070 -0.227 0.000 2.319 210 H HA -0.102 4.454 4.556 -0.001 0.000 0.299 210 H C 2.143 177.431 175.328 -0.066 0.000 1.092 210 H CA 2.511 58.487 56.048 -0.120 0.000 1.302 210 H CB -0.473 29.211 29.762 -0.131 0.000 1.373 210 H HN 0.371 nan 8.280 nan 0.000 0.497 211 T N 0.116 114.623 114.554 -0.078 0.000 2.684 211 T HA -0.180 4.170 4.350 -0.001 0.000 0.267 211 T C 2.035 176.695 174.700 -0.067 0.000 1.036 211 T CA 1.676 63.733 62.100 -0.071 0.000 1.148 211 T CB -0.255 68.626 68.868 0.022 0.000 0.863 211 T HN 0.177 nan 8.240 nan 0.000 0.436 212 R N 1.077 121.564 120.500 -0.022 0.000 2.189 212 R HA 0.077 4.417 4.340 -0.001 0.000 0.223 212 R C 1.496 177.815 176.300 0.031 0.000 1.092 212 R CA 0.989 57.130 56.100 0.069 0.000 0.989 212 R CB -0.890 29.575 30.300 0.274 0.000 0.876 212 R HN 0.471 nan 8.270 nan 0.000 0.457 213 G N 0.330 109.107 108.800 -0.038 0.000 2.221 213 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.265 213 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.265 213 G C 0.176 175.096 174.900 0.035 0.000 1.041 213 G CA 0.324 45.406 45.100 -0.030 0.000 0.807 213 G HN 0.573 nan 8.290 nan 0.000 0.502 214 V N -3.005 116.957 119.914 0.080 0.000 2.999 214 V HA 0.527 4.647 4.120 -0.001 0.000 0.307 214 V C 1.179 177.313 176.094 0.067 0.000 1.084 214 V CA 0.272 62.636 62.300 0.106 0.000 1.155 214 V CB 1.107 33.052 31.823 0.204 0.000 0.975 214 V HN 0.111 nan 8.190 nan 0.000 0.490 215 K N 2.643 123.077 120.400 0.056 0.000 2.358 215 K HA 0.508 4.827 4.320 -0.001 0.000 0.197 215 K C -0.464 176.158 176.600 0.035 0.000 1.025 215 K CA 0.237 56.559 56.287 0.059 0.000 1.104 215 K CB 0.065 32.610 32.500 0.076 0.000 0.855 215 K HN 0.731 nan 8.250 nan 0.000 0.531 216 L N 0.961 122.183 121.223 -0.002 0.000 2.445 216 L HA 0.527 4.866 4.340 -0.001 0.000 0.262 216 L C -0.406 176.474 176.870 0.017 0.000 0.974 216 L CA -1.007 53.791 54.840 -0.070 0.000 0.822 216 L CB 2.267 44.202 42.059 -0.207 0.000 1.339 216 L HN -0.083 nan 8.230 nan 0.000 0.409 217 I N -1.209 119.386 120.570 0.040 0.000 2.863 217 I HA 1.065 5.234 4.170 -0.001 0.000 0.311 217 I C 0.068 176.277 176.117 0.153 0.000 1.026 217 I CA -0.472 60.915 61.300 0.146 0.000 1.077 217 I CB 2.122 40.241 38.000 0.198 0.000 1.262 217 I HN 0.550 nan 8.210 nan 0.000 0.461 218 G N 1.453 110.403 108.800 0.249 0.000 2.721 218 G HA2 0.819 4.778 3.960 -0.001 0.000 0.296 218 G HA3 0.819 4.778 3.960 -0.001 0.000 0.296 218 G C -2.046 172.996 174.900 0.236 0.000 1.383 218 G CA -0.494 44.769 45.100 0.271 0.000 0.788 218 G HN 1.063 nan 8.290 nan 0.000 0.500 219 A N -0.892 122.045 122.820 0.196 0.000 2.539 219 A HA 0.881 5.200 4.320 -0.001 0.000 0.296 219 A C -0.768 176.866 177.584 0.083 0.000 1.073 219 A CA -0.541 51.573 52.037 0.130 0.000 0.700 219 A CB 1.920 21.006 19.000 0.143 0.000 1.296 219 A HN 0.955 nan 8.150 nan 0.000 0.405 220 T N 1.497 116.097 114.554 0.077 0.000 2.890 220 T HA 0.628 4.977 4.350 -0.001 0.000 0.295 220 T C -0.188 174.580 174.700 0.113 0.000 0.993 220 T CA 0.125 62.251 62.100 0.043 0.000 0.979 220 T CB 1.352 70.216 68.868 -0.007 0.000 0.967 220 T HN 1.325 nan 8.240 nan 0.000 0.441 221 A N 3.781 126.621 122.820 0.035 0.000 2.328 221 A HA 0.757 5.077 4.320 -0.001 0.000 0.284 221 A C -0.230 177.348 177.584 -0.010 0.000 1.160 221 A CA -0.369 51.651 52.037 -0.028 0.000 0.818 221 A CB -0.133 18.810 19.000 -0.095 0.000 1.087 221 A HN 1.087 nan 8.150 nan 0.000 0.504 222 H N -0.823 118.160 119.070 -0.145 0.000 3.016 222 H HA 0.691 5.246 4.556 -0.001 0.000 0.362 222 H C -1.455 173.767 175.328 -0.177 0.000 1.233 222 H CA -1.100 54.859 56.048 -0.149 0.000 1.124 222 H CB 0.405 30.133 29.762 -0.057 0.000 1.850 222 H HN 0.342 nan 8.280 nan 0.000 0.549 223 F N 1.179 121.178 119.950 0.082 0.000 2.429 223 F HA 0.309 4.836 4.527 -0.001 0.000 0.348 223 F C 0.322 176.185 175.800 0.104 0.000 1.109 223 F CA -0.404 57.609 58.000 0.021 0.000 1.232 223 F CB 0.964 39.989 39.000 0.041 0.000 1.157 223 F HN 0.341 nan 8.300 nan 0.000 0.564 224 V N 2.518 122.562 119.914 0.217 0.000 2.583 224 V HA 0.366 4.486 4.120 -0.001 0.000 0.287 224 V C 0.198 176.387 176.094 0.158 0.000 1.051 224 V CA -0.376 62.026 62.300 0.171 0.000 1.010 224 V CB 1.015 32.889 31.823 0.084 0.000 0.988 224 V HN 0.915 nan 8.190 nan 0.000 0.478 225 T N 1.938 116.572 114.554 0.133 0.000 2.916 225 T HA 0.851 5.200 4.350 -0.001 0.000 0.292 225 T C -0.055 174.684 174.700 0.064 0.000 1.064 225 T CA -0.311 61.840 62.100 0.085 0.000 1.011 225 T CB 1.917 70.829 68.868 0.074 0.000 1.152 225 T HN 0.898 nan 8.240 nan 0.000 0.510 229 D N -1.390 119.003 120.400 -0.010 0.000 2.306 229 D HA 0.319 4.959 4.640 -0.001 0.000 0.282 229 D C 1.181 177.451 176.300 -0.051 0.000 1.195 229 D CA 1.120 55.101 54.000 -0.032 0.000 0.955 229 D CB -0.112 40.660 40.800 -0.046 0.000 0.921 229 D HN 0.878 nan 8.370 nan 0.000 0.269 230 E N -0.263 119.871 120.200 -0.110 0.000 2.076 230 E HA 0.357 4.707 4.350 -0.001 0.000 0.190 230 E C 1.271 177.770 176.600 -0.167 0.000 0.979 230 E CA 1.139 57.413 56.400 -0.210 0.000 0.807 230 E CB 0.188 29.663 29.700 -0.375 0.000 0.761 230 E HN 0.930 nan 8.360 nan 0.000 0.454 231 G N 1.277 110.020 108.800 -0.095 0.000 2.479 231 G HA2 -0.101 3.858 3.960 -0.001 0.000 0.686 231 G HA3 -0.101 3.858 3.960 -0.001 0.000 0.686 231 G C -2.970 171.970 174.900 0.066 0.000 1.295 231 G CA -1.067 44.059 45.100 0.045 0.000 0.922 231 G HN -0.131 nan 8.290 nan 0.000 0.582 232 P HA 0.344 nan 4.420 nan 0.000 0.266 232 P C 0.309 177.713 177.300 0.172 0.000 1.215 232 P CA 0.003 63.202 63.100 0.164 0.000 0.763 232 P CB 0.313 32.151 31.700 0.232 0.000 0.806 233 I N 4.215 124.819 120.570 0.057 0.000 2.496 233 I HA 0.059 4.229 4.170 -0.001 0.000 0.285 233 I C 1.652 177.770 176.117 0.001 0.000 1.080 233 I CA 0.238 61.545 61.300 0.012 0.000 1.404 233 I CB 0.614 38.571 38.000 -0.072 0.000 1.403 233 I HN 0.392 nan 8.210 nan 0.000 0.539 234 I N 4.912 125.458 120.570 -0.040 0.000 2.899 234 I HA 0.261 4.431 4.170 -0.001 0.000 0.257 234 I C 0.814 176.892 176.117 -0.064 0.000 1.115 234 I CA 0.370 61.624 61.300 -0.076 0.000 1.451 234 I CB 0.165 38.048 38.000 -0.195 0.000 1.251 234 I HN 0.631 nan 8.210 nan 0.000 0.456 235 A N 0.363 123.148 122.820 -0.059 0.000 2.574 235 A HA 0.783 5.102 4.320 -0.001 0.000 0.297 235 A C -1.286 176.281 177.584 -0.028 0.000 1.062 235 A CA -0.411 51.605 52.037 -0.036 0.000 0.686 235 A CB 1.729 20.713 19.000 -0.026 0.000 1.285 235 A HN 0.187 nan 8.150 nan 0.000 0.403 236 Q N 0.170 119.971 119.800 0.001 0.000 2.462 236 Q HA 0.652 4.992 4.340 -0.001 0.000 0.285 236 Q C -1.956 174.109 176.000 0.110 0.000 1.035 236 Q CA -0.846 54.976 55.803 0.032 0.000 0.799 236 Q CB 2.913 31.625 28.738 -0.043 0.000 1.452 236 Q HN 0.738 nan 8.270 nan 0.000 0.404 237 D N -0.162 120.337 120.400 0.164 0.000 2.671 237 D HA 0.587 5.227 4.640 -0.001 0.000 0.273 237 D C -1.838 174.563 176.300 0.169 0.000 1.264 237 D CA -0.311 53.777 54.000 0.146 0.000 0.788 237 D CB 2.314 43.167 40.800 0.089 0.000 1.324 237 D HN 0.384 nan 8.370 nan 0.000 0.424 238 V N -1.619 118.347 119.914 0.087 0.000 3.188 238 V HA 0.912 5.031 4.120 -0.001 0.000 0.305 238 V C -1.348 174.731 176.094 -0.025 0.000 1.232 238 V CA -0.641 61.677 62.300 0.029 0.000 1.043 238 V CB 2.348 34.120 31.823 -0.086 0.000 1.068 238 V HN 0.483 nan 8.190 nan 0.000 0.439 239 E N 0.627 120.795 120.200 -0.053 0.000 2.314 239 E HA 0.468 4.817 4.350 -0.001 0.000 0.272 239 E C -1.310 175.223 176.600 -0.110 0.000 0.884 239 E CA -0.610 55.759 56.400 -0.052 0.000 0.753 239 E CB 1.892 31.593 29.700 0.001 0.000 1.213 239 E HN 0.906 nan 8.360 nan 0.000 0.432 240 H N 0.666 119.732 119.070 -0.006 0.000 2.732 240 H HA 0.283 4.838 4.556 -0.001 0.000 0.351 240 H C 0.435 175.751 175.328 -0.020 0.000 1.090 240 H CA 0.080 56.120 56.048 -0.012 0.000 1.431 240 H CB 1.093 30.845 29.762 -0.017 0.000 1.447 240 H HN 0.274 nan 8.280 nan 0.000 0.582 241 V N -0.081 119.886 119.914 0.088 0.000 3.160 241 V HA 0.759 4.878 4.120 -0.001 0.000 0.310 241 V C -0.142 175.964 176.094 0.019 0.000 1.181 241 V CA -0.821 61.496 62.300 0.028 0.000 1.047 241 V CB 1.991 33.818 31.823 0.006 0.000 1.068 241 V HN 0.862 nan 8.190 nan 0.000 0.441 242 S N -0.802 114.876 115.700 -0.036 0.000 2.720 242 S HA 0.472 4.942 4.470 -0.001 0.000 0.287 242 S C 0.886 175.431 174.600 -0.092 0.000 1.168 242 S CA -0.010 58.143 58.200 -0.078 0.000 0.832 242 S CB 1.210 64.289 63.200 -0.202 0.000 1.166 242 S HN 1.491 nan 8.310 nan 0.000 0.493 243 H N 0.723 119.797 119.070 0.007 0.000 2.518 243 H HA 0.000 4.556 4.556 -0.001 0.000 0.294 243 H C 1.252 176.592 175.328 0.021 0.000 1.083 243 H CA 1.254 57.303 56.048 0.002 0.000 1.264 243 H CB -0.313 29.445 29.762 -0.007 0.000 1.370 243 H HN 0.572 nan 8.280 nan 0.000 0.560 244 R N 0.718 121.023 120.500 -0.326 0.000 2.299 244 R HA 0.036 4.375 4.340 -0.001 0.000 0.197 244 R C -0.251 176.013 176.300 -0.060 0.000 0.971 244 R CA 0.153 56.159 56.100 -0.157 0.000 1.030 244 R CB 0.343 30.503 30.300 -0.235 0.000 0.932 244 R HN 0.331 nan 8.270 nan 0.000 0.477 245 D N 1.760 122.137 120.400 -0.039 0.000 2.295 245 D HA 0.039 4.679 4.640 -0.001 0.000 0.248 245 D C 0.191 176.497 176.300 0.011 0.000 1.154 245 D CA 0.141 54.119 54.000 -0.036 0.000 0.857 245 D CB 1.570 42.342 40.800 -0.048 0.000 1.117 245 D HN 0.090 nan 8.370 nan 0.000 0.468 246 S N 0.897 116.536 115.700 -0.102 0.000 2.600 246 S HA 0.267 4.737 4.470 -0.001 0.000 0.265 246 S C 1.527 175.849 174.600 -0.465 0.000 1.325 246 S CA -0.251 57.772 58.200 -0.296 0.000 1.002 246 S CB 1.530 64.591 63.200 -0.231 0.000 0.921 246 S HN 0.464 nan 8.310 nan 0.000 0.554 247 A N 1.003 123.298 122.820 -0.875 0.000 1.958 247 A HA -0.166 4.154 4.320 -0.001 0.000 0.221 247 A C 2.192 179.462 177.584 -0.524 0.000 1.178 247 A CA 1.818 53.431 52.037 -0.706 0.000 0.642 247 A CB -0.928 17.555 19.000 -0.861 0.000 0.816 247 A HN 0.866 nan 8.150 nan 0.000 0.453 248 E N -0.016 119.954 120.200 -0.384 0.000 2.107 248 E HA -0.121 4.228 4.350 -0.001 0.000 0.191 248 E C 1.512 177.951 176.600 -0.268 0.000 0.982 248 E CA 0.960 57.195 56.400 -0.274 0.000 0.809 248 E CB -0.385 29.211 29.700 -0.174 0.000 0.756 248 E HN 0.580 nan 8.360 nan 0.000 0.459 249 D N 0.720 120.974 120.400 -0.243 0.000 2.123 249 D HA -0.146 4.493 4.640 -0.001 0.000 0.196 249 D C 2.174 178.313 176.300 -0.269 0.000 0.992 249 D CA 0.705 54.577 54.000 -0.213 0.000 0.833 249 D CB -0.134 40.569 40.800 -0.161 0.000 0.954 249 D HN 0.198 nan 8.370 nan 0.000 0.455 250 L N 0.373 121.407 121.223 -0.315 0.000 2.027 250 L HA -0.139 4.200 4.340 -0.001 0.000 0.206 250 L C 2.656 179.038 176.870 -0.813 0.000 1.074 250 L CA 0.575 55.165 54.840 -0.416 0.000 0.745 250 L CB -0.592 41.297 42.059 -0.284 0.000 0.898 250 L HN -0.071 nan 8.230 nan 0.000 0.433 251 V N 0.357 119.799 119.914 -0.786 0.000 2.278 251 V HA -0.373 3.746 4.120 -0.001 0.000 0.251 251 V C 2.765 178.509 176.094 -0.582 0.000 1.062 251 V CA 2.418 64.243 62.300 -0.790 0.000 1.038 251 V CB -0.743 30.852 31.823 -0.380 0.000 0.646 251 V HN 0.517 nan 8.190 nan 0.000 0.447 252 R N 0.335 120.590 120.500 -0.409 0.000 2.073 252 R HA -0.192 4.148 4.340 -0.001 0.000 0.234 252 R C 2.332 178.461 176.300 -0.285 0.000 1.134 252 R CA 1.952 57.869 56.100 -0.305 0.000 0.952 252 R CB -0.255 29.911 30.300 -0.222 0.000 0.850 252 R HN 0.458 nan 8.270 nan 0.000 0.433 253 K N -0.531 119.701 120.400 -0.280 0.000 2.288 253 K HA -0.003 4.316 4.320 -0.001 0.000 0.201 253 K C 1.946 178.433 176.600 -0.189 0.000 1.048 253 K CA 0.977 57.146 56.287 -0.197 0.000 0.956 253 K CB -0.027 32.381 32.500 -0.153 0.000 0.746 253 K HN 0.429 nan 8.250 nan 0.000 0.461 254 G N 1.247 109.854 108.800 -0.322 0.000 2.443 254 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.219 254 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.219 254 G C 1.398 176.280 174.900 -0.030 0.000 1.131 254 G CA 0.189 45.188 45.100 -0.168 0.000 0.775 254 G HN 0.173 nan 8.290 nan 0.000 0.547 255 R N 0.050 120.454 120.500 -0.161 0.000 2.083 255 R HA -0.116 4.223 4.340 -0.001 0.000 0.237 255 R C 2.225 178.517 176.300 -0.013 0.000 1.137 255 R CA 1.686 57.678 56.100 -0.180 0.000 0.951 255 R CB -0.406 29.628 30.300 -0.442 0.000 0.851 255 R HN 0.347 nan 8.270 nan 0.000 0.434 256 D N 0.226 120.606 120.400 -0.033 0.000 2.178 256 D HA -0.109 4.530 4.640 -0.001 0.000 0.201 256 D C 1.760 178.092 176.300 0.052 0.000 0.980 256 D CA 0.983 54.992 54.000 0.015 0.000 0.842 256 D CB 0.082 40.877 40.800 -0.008 0.000 0.948 256 D HN 0.209 nan 8.370 nan 0.000 0.472 257 I N 0.096 120.703 120.570 0.062 0.000 2.233 257 I HA -0.137 4.033 4.170 -0.001 0.000 0.243 257 I C 2.176 178.359 176.117 0.111 0.000 1.093 257 I CA 0.813 62.166 61.300 0.088 0.000 1.380 257 I CB -0.447 37.618 38.000 0.108 0.000 1.067 257 I HN 0.009 nan 8.210 nan 0.000 0.413 258 E N 1.032 121.319 120.200 0.146 0.000 2.070 258 E HA -0.282 4.068 4.350 -0.001 0.000 0.197 258 E C 2.266 178.938 176.600 0.120 0.000 1.004 258 E CA 1.339 57.831 56.400 0.154 0.000 0.805 258 E CB -0.246 29.587 29.700 0.222 0.000 0.744 258 E HN 0.353 nan 8.360 nan 0.000 0.451 259 R N 1.323 121.911 120.500 0.147 0.000 2.088 259 R HA -0.204 4.135 4.340 -0.001 0.000 0.232 259 R C 2.585 178.932 176.300 0.080 0.000 1.136 259 R CA 2.208 58.381 56.100 0.122 0.000 0.926 259 R CB -0.247 30.139 30.300 0.144 0.000 0.837 259 R HN 0.161 nan 8.270 nan 0.000 0.429 260 R N -0.069 120.476 120.500 0.075 0.000 2.120 260 R HA -0.051 4.288 4.340 -0.001 0.000 0.234 260 R C 1.950 178.278 176.300 0.047 0.000 1.123 260 R CA 1.578 57.714 56.100 0.059 0.000 0.975 260 R CB -0.526 29.807 30.300 0.056 0.000 0.866 260 R HN 0.157 nan 8.270 nan 0.000 0.446 261 V N 1.543 121.487 119.914 0.050 0.000 2.323 261 V HA -0.177 3.943 4.120 -0.001 0.000 0.244 261 V C 2.349 178.450 176.094 0.012 0.000 1.041 261 V CA 1.309 63.630 62.300 0.035 0.000 1.025 261 V CB -0.460 31.392 31.823 0.049 0.000 0.656 261 V HN 0.233 nan 8.190 nan 0.000 0.451 262 L N 0.184 121.414 121.223 0.012 0.000 2.017 262 L HA -0.128 4.212 4.340 -0.001 0.000 0.208 262 L C 2.534 179.394 176.870 -0.018 0.000 1.073 262 L CA 2.187 57.015 54.840 -0.020 0.000 0.745 262 L CB -0.706 41.339 42.059 -0.024 0.000 0.894 262 L HN 0.276 nan 8.230 nan 0.000 0.432 263 S N -0.557 115.148 115.700 0.008 0.000 2.383 263 S HA -0.230 4.239 4.470 -0.001 0.000 0.229 263 S C 2.069 176.675 174.600 0.010 0.000 1.030 263 S CA 1.512 59.720 58.200 0.013 0.000 1.002 263 S CB -0.437 62.784 63.200 0.036 0.000 0.829 263 S HN 0.465 nan 8.310 nan 0.000 0.467 264 R N 1.254 121.761 120.500 0.012 0.000 2.075 264 R HA -0.057 4.283 4.340 -0.001 0.000 0.232 264 R C 2.412 178.713 176.300 0.002 0.000 1.126 264 R CA 1.262 57.369 56.100 0.011 0.000 0.963 264 R CB -0.513 29.796 30.300 0.014 0.000 0.858 264 R HN 0.368 nan 8.270 nan 0.000 0.435 265 A N 0.411 123.220 122.820 -0.019 0.000 1.892 265 A HA -0.154 4.166 4.320 -0.001 0.000 0.218 265 A C 2.274 179.846 177.584 -0.021 0.000 1.188 265 A CA 1.900 53.908 52.037 -0.048 0.000 0.631 265 A CB -0.757 18.180 19.000 -0.105 0.000 0.822 265 A HN 0.238 nan 8.150 nan 0.000 0.447 266 V N -0.177 119.721 119.914 -0.026 0.000 2.287 266 V HA -0.259 3.861 4.120 -0.001 0.000 0.248 266 V C 2.509 178.643 176.094 0.067 0.000 1.053 266 V CA 2.026 64.326 62.300 0.000 0.000 1.027 266 V CB -0.948 30.853 31.823 -0.037 0.000 0.646 266 V HN 0.625 nan 8.190 nan 0.000 0.447 267 L N -0.172 121.075 121.223 0.040 0.000 2.013 267 L HA -0.197 4.143 4.340 -0.001 0.000 0.212 267 L C 2.216 179.118 176.870 0.053 0.000 1.073 267 L CA 1.953 56.818 54.840 0.042 0.000 0.753 267 L CB -0.609 41.465 42.059 0.025 0.000 0.890 267 L HN 0.221 nan 8.230 nan 0.000 0.432 268 L N -1.764 119.492 121.223 0.057 0.000 2.046 268 L HA -0.238 4.102 4.340 -0.001 0.000 0.208 268 L C 2.442 179.356 176.870 0.073 0.000 1.077 268 L CA 1.626 56.501 54.840 0.058 0.000 0.747 268 L CB -0.686 41.403 42.059 0.050 0.000 0.896 268 L HN 0.318 nan 8.230 nan 0.000 0.432 269 F N 0.521 120.460 119.950 -0.018 0.000 2.102 269 F HA -0.205 4.322 4.527 -0.001 0.000 0.298 269 F C 2.218 178.008 175.800 -0.016 0.000 1.105 269 F CA 1.484 59.483 58.000 -0.003 0.000 1.239 269 F CB -0.108 38.880 39.000 -0.019 0.000 0.991 269 F HN -0.133 nan 8.300 nan 0.000 0.474 270 L N -0.160 121.174 121.223 0.184 0.000 2.083 270 L HA -0.189 4.150 4.340 -0.001 0.000 0.209 270 L C 1.636 178.487 176.870 -0.032 0.000 1.083 270 L CA 1.454 56.349 54.840 0.093 0.000 0.752 270 L CB -0.690 41.417 42.059 0.079 0.000 0.899 270 L HN 0.155 nan 8.230 nan 0.000 0.433 271 E N -0.358 119.819 120.200 -0.038 0.000 2.403 271 E HA -0.041 4.309 4.350 -0.001 0.000 0.187 271 E C -0.573 175.964 176.600 -0.105 0.000 1.073 271 E CA -0.150 56.211 56.400 -0.064 0.000 0.888 271 E CB 0.085 29.767 29.700 -0.030 0.000 1.035 271 E HN 0.257 nan 8.360 nan 0.000 0.471 272 D N 0.868 121.158 120.400 -0.184 0.000 2.689 272 D HA -0.208 4.431 4.640 -0.001 0.000 0.237 272 D C 0.246 176.487 176.300 -0.098 0.000 1.148 272 D CA 0.724 54.593 54.000 -0.218 0.000 0.656 272 D CB -0.930 39.760 40.800 -0.184 0.000 1.050 272 D HN 0.316 nan 8.370 nan 0.000 0.426 273 R N -0.436 120.056 120.500 -0.013 0.000 2.427 273 R HA 0.290 4.630 4.340 -0.001 0.000 0.262 273 R C 0.297 176.769 176.300 0.288 0.000 0.943 273 R CA 0.057 56.267 56.100 0.184 0.000 1.081 273 R CB 0.702 31.084 30.300 0.137 0.000 1.166 273 R HN 0.156 nan 8.270 nan 0.000 0.534 274 L N 1.390 122.700 121.223 0.145 0.000 2.349 274 L HA 0.559 4.899 4.340 -0.001 0.000 0.278 274 L C -0.633 176.284 176.870 0.079 0.000 0.996 274 L CA -0.662 54.255 54.840 0.128 0.000 0.825 274 L CB 2.075 44.272 42.059 0.229 0.000 1.243 274 L HN -0.065 nan 8.230 nan 0.000 0.412 275 I N 3.082 123.679 120.570 0.044 0.000 2.498 275 I HA 0.362 4.531 4.170 -0.001 0.000 0.290 275 I C -0.250 175.822 176.117 -0.076 0.000 1.032 275 I CA -0.986 60.313 61.300 -0.001 0.000 1.073 275 I CB 2.607 40.704 38.000 0.162 0.000 1.251 275 I HN 0.189 nan 8.210 nan 0.000 0.426 276 V N 4.823 124.684 119.914 -0.089 0.000 2.508 276 V HA 0.118 4.237 4.120 -0.001 0.000 0.281 276 V C 0.126 176.219 176.094 -0.002 0.000 1.041 276 V CA -0.121 62.127 62.300 -0.086 0.000 1.016 276 V CB 1.043 32.746 31.823 -0.200 0.000 0.984 276 V HN 0.700 nan 8.190 nan 0.000 0.478 277 N N 4.021 122.712 118.700 -0.016 0.000 2.851 277 N HA 0.474 5.214 4.740 -0.001 0.000 0.248 277 N C 0.471 176.032 175.510 0.084 0.000 1.221 277 N CA 0.783 53.876 53.050 0.072 0.000 0.847 277 N CB 0.850 39.294 38.487 -0.073 0.000 1.150 277 N HN 0.890 nan 8.380 nan 0.000 0.507 278 G N 3.265 112.121 108.800 0.093 0.000 2.602 278 G HA2 -0.407 3.553 3.960 -0.001 0.000 0.310 278 G HA3 -0.407 3.553 3.960 -0.001 0.000 0.310 278 G C 0.633 175.559 174.900 0.044 0.000 1.183 278 G CA 0.742 45.884 45.100 0.070 0.000 0.979 278 G HN 0.672 nan 8.290 nan 0.000 0.545 279 E N 1.282 121.505 120.200 0.040 0.000 2.479 279 E HA 0.268 4.618 4.350 -0.001 0.000 0.193 279 E C 1.218 177.833 176.600 0.025 0.000 1.049 279 E CA 0.116 56.533 56.400 0.028 0.000 0.870 279 E CB 0.092 29.802 29.700 0.018 0.000 0.944 279 E HN 0.609 nan 8.360 nan 0.000 0.492 280 R N 0.239 120.753 120.500 0.023 0.000 2.875 280 R HA 0.407 4.747 4.340 -0.001 0.000 0.251 280 R C -0.415 175.879 176.300 -0.010 0.000 1.123 280 R CA -0.372 55.729 56.100 0.002 0.000 1.064 280 R CB 1.644 31.938 30.300 -0.011 0.000 1.205 280 R HN 0.116 nan 8.270 nan 0.000 0.503 281 T N -2.273 112.257 114.554 -0.040 0.000 2.856 281 T HA 0.479 4.829 4.350 -0.001 0.000 0.283 281 T C -0.236 174.322 174.700 -0.237 0.000 1.008 281 T CA -0.745 61.311 62.100 -0.073 0.000 0.997 281 T CB 1.557 70.451 68.868 0.043 0.000 0.992 281 T HN 0.139 nan 8.240 nan 0.000 0.454 282 V N 3.002 122.695 119.914 -0.368 0.000 2.439 282 V HA 0.507 4.626 4.120 -0.001 0.000 0.282 282 V C -0.252 175.522 176.094 -0.534 0.000 1.039 282 V CA -0.608 61.322 62.300 -0.618 0.000 0.913 282 V CB 1.453 32.753 31.823 -0.872 0.000 0.983 282 V HN 0.864 nan 8.190 nan 0.000 0.460 283 V N 5.836 125.419 119.914 -0.551 0.000 2.349 283 V HA 0.410 4.530 4.120 -0.001 0.000 0.284 283 V C -0.625 175.266 176.094 -0.339 0.000 1.014 283 V CA -0.474 61.633 62.300 -0.321 0.000 0.826 283 V CB 1.157 32.876 31.823 -0.173 0.000 1.009 283 V HN 0.693 nan 8.190 nan 0.000 0.431 284 F N 3.661 123.570 119.950 -0.068 0.000 2.423 284 F HA 0.556 5.082 4.527 -0.001 0.000 0.356 284 F C 1.192 176.973 175.800 -0.032 0.000 1.170 284 F CA -0.366 57.608 58.000 -0.044 0.000 1.163 284 F CB 0.510 39.500 39.000 -0.016 0.000 1.318 284 F HN 0.559 nan 8.300 nan 0.000 0.569 285 A N 3.826 126.701 122.820 0.092 0.000 2.546 285 A HA 0.086 4.405 4.320 -0.001 0.000 0.243 285 A C 0.634 178.254 177.584 0.060 0.000 1.063 285 A CA -0.564 51.501 52.037 0.047 0.000 0.757 285 A CB -0.127 18.882 19.000 0.015 0.000 0.991 285 A HN 0.755 nan 8.150 nan 0.000 0.503 286 D N 0.000 120.426 120.400 0.044 0.000 6.856 286 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 286 D CA 0.000 54.020 54.000 0.034 0.000 0.868 286 D CB 0.000 40.816 40.800 0.026 0.000 0.688 286 D HN 0.000 nan 8.370 nan 0.000 0.683