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 3gvx_1_A DATA FIRST_RESID 1 DATA SEQUENCE LDVYVNFPAD GHVREIAKTV LDGFDLHWYP DYYDAEAQVI KDRYVLGKRT DATA SEQUENCE KXIQAISAGV DHIDVNGIPE NVVLCSNAGA YSISVAEHAF ALLLAHAKNI DATA SEQUENCE LENNELXKAG IFRQSPTTLL YGKALGILGY GGIGRRVAHL AKAFGXRVIA DATA SEQUENCE YTRSSVDQNV DVISESPADL FRQSDFVLIA IPLTDKTRGX VNSRLLANAR DATA SEQUENCE KNLTIVNVAR ADVVSKPDXI GFLKERSDVW YLSDVWWNEP EITETNLRNA DATA SEQUENCE ILSPHVAGGX SGEIXDIAIQ LAFENVRNFF E VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.830 176.870 -0.066 0.000 1.165 1 L CA 0.000 54.680 54.840 -0.267 0.000 0.813 1 L CB 0.000 41.945 42.059 -0.190 0.000 0.961 2 D N 2.133 122.560 120.400 0.045 0.000 7.320 2 D HA -0.058 4.581 4.640 -0.002 0.000 0.246 2 D C -1.201 175.181 176.300 0.135 0.000 2.057 2 D CA 0.437 54.499 54.000 0.104 0.000 1.893 2 D CB 0.020 40.907 40.800 0.144 0.000 0.755 2 D HN 0.156 nan 8.370 nan 0.000 0.463 3 V N 3.055 123.019 119.914 0.084 0.000 2.709 3 V HA 0.493 4.612 4.120 -0.002 0.000 0.308 3 V C -0.660 175.433 176.094 -0.002 0.000 1.062 3 V CA -0.795 61.503 62.300 -0.003 0.000 0.901 3 V CB 2.196 33.894 31.823 -0.208 0.000 1.003 3 V HN 0.507 nan 8.190 nan 0.000 0.425 4 Y N 4.016 124.254 120.300 -0.103 0.000 2.326 4 Y HA 0.666 5.215 4.550 -0.002 0.000 0.331 4 Y C -0.482 175.312 175.900 -0.177 0.000 0.962 4 Y CA -1.059 56.961 58.100 -0.133 0.000 1.167 4 Y CB 1.843 40.287 38.460 -0.028 0.000 1.148 4 Y HN 0.392 nan 8.280 nan 0.000 0.463 5 V N 6.643 126.010 119.914 -0.912 0.000 2.353 5 V HA 0.083 4.202 4.120 -0.002 0.000 0.264 5 V C 0.364 175.806 176.094 -1.087 0.000 1.049 5 V CA -0.518 61.244 62.300 -0.897 0.000 0.896 5 V CB 0.449 31.734 31.823 -0.898 0.000 1.025 5 V HN 0.744 nan 8.190 nan 0.000 0.475 6 N N 5.648 123.888 118.700 -0.767 0.000 2.878 6 N HA 0.259 4.998 4.740 -0.002 0.000 0.282 6 N C -0.773 174.624 175.510 -0.187 0.000 1.284 6 N CA -0.149 52.669 53.050 -0.387 0.000 1.053 6 N CB -0.526 37.986 38.487 0.041 0.000 1.382 6 N HN 0.624 nan 8.380 nan 0.000 0.529 7 F N -3.403 116.369 119.950 -0.297 0.000 2.725 7 F HA 0.521 5.046 4.527 -0.003 0.000 0.309 7 F C -3.070 172.628 175.800 -0.169 0.000 1.132 7 F CA -2.381 55.347 58.000 -0.454 0.000 0.957 7 F CB 0.313 39.181 39.000 -0.220 0.000 1.286 7 F HN -0.181 nan 8.300 nan 0.000 0.440 8 P HA 0.336 nan 4.420 nan 0.000 0.262 8 P C -0.965 176.520 177.300 0.309 0.000 1.199 8 P CA 0.327 63.581 63.100 0.256 0.000 0.763 8 P CB 0.701 32.530 31.700 0.215 0.000 0.790 9 A N 3.243 126.196 122.820 0.220 0.000 2.343 9 A HA 0.522 4.841 4.320 -0.002 0.000 0.308 9 A C -0.129 177.462 177.584 0.011 0.000 1.092 9 A CA -0.651 51.497 52.037 0.185 0.000 0.751 9 A CB 0.620 19.760 19.000 0.232 0.000 1.203 9 A HN 0.542 nan 8.150 nan 0.000 0.452 10 D N 1.622 122.048 120.400 0.044 0.000 2.380 10 D HA 0.337 4.976 4.640 -0.002 0.000 0.254 10 D C 1.352 177.600 176.300 -0.087 0.000 1.288 10 D CA 0.279 54.273 54.000 -0.010 0.000 1.008 10 D CB 0.211 41.035 40.800 0.041 0.000 1.099 10 D HN 0.354 nan 8.370 nan 0.000 0.537 11 G N -2.211 106.550 108.800 -0.065 0.000 2.443 11 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.219 11 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.219 11 G C 1.369 176.263 174.900 -0.009 0.000 1.131 11 G CA 0.638 45.686 45.100 -0.088 0.000 0.775 11 G HN 0.723 nan 8.290 nan 0.000 0.547 12 H N -0.138 118.909 119.070 -0.038 0.000 2.428 12 H HA 0.016 4.571 4.556 -0.002 0.000 0.296 12 H C 2.520 177.874 175.328 0.043 0.000 1.062 12 H CA 1.059 57.108 56.048 0.001 0.000 1.350 12 H CB 0.389 30.158 29.762 0.011 0.000 1.403 12 H HN 0.200 nan 8.280 nan 0.000 0.533 13 V N 0.815 120.752 119.914 0.038 0.000 2.358 13 V HA -0.215 3.904 4.120 -0.002 0.000 0.246 13 V C 2.534 178.720 176.094 0.154 0.000 1.047 13 V CA 1.715 64.088 62.300 0.121 0.000 1.035 13 V CB -0.422 31.540 31.823 0.232 0.000 0.658 13 V HN 0.290 nan 8.190 nan 0.000 0.452 14 R N -0.357 120.074 120.500 -0.115 0.000 2.120 14 R HA -0.124 4.215 4.340 -0.002 0.000 0.234 14 R C 2.404 178.676 176.300 -0.047 0.000 1.123 14 R CA 1.100 57.039 56.100 -0.269 0.000 0.975 14 R CB -0.226 29.688 30.300 -0.643 0.000 0.866 14 R HN 0.488 nan 8.270 nan 0.000 0.446 15 E N 0.558 120.722 120.200 -0.061 0.000 2.028 15 E HA -0.163 4.186 4.350 -0.002 0.000 0.191 15 E C 1.960 178.549 176.600 -0.018 0.000 0.988 15 E CA 1.207 57.580 56.400 -0.046 0.000 0.799 15 E CB -0.039 29.620 29.700 -0.068 0.000 0.755 15 E HN 0.322 nan 8.360 nan 0.000 0.447 16 I N 0.959 121.516 120.570 -0.022 0.000 2.264 16 I HA -0.287 3.882 4.170 -0.002 0.000 0.248 16 I C 2.532 178.736 176.117 0.144 0.000 1.111 16 I CA 1.063 62.400 61.300 0.061 0.000 1.382 16 I CB -0.335 37.711 38.000 0.076 0.000 1.060 16 I HN 0.037 nan 8.210 nan 0.000 0.418 17 A N 0.456 123.358 122.820 0.136 0.000 1.902 17 A HA -0.218 4.101 4.320 -0.002 0.000 0.217 17 A C 2.375 179.895 177.584 -0.107 0.000 1.181 17 A CA 1.484 53.393 52.037 -0.213 0.000 0.623 17 A CB -0.444 18.390 19.000 -0.276 0.000 0.818 17 A HN 0.265 nan 8.150 nan 0.000 0.443 18 K N -0.917 119.479 120.400 -0.006 0.000 2.103 18 K HA -0.126 4.193 4.320 -0.002 0.000 0.207 18 K C 2.079 178.682 176.600 0.005 0.000 1.048 18 K CA 1.831 58.119 56.287 0.001 0.000 0.930 18 K CB -0.283 32.222 32.500 0.009 0.000 0.716 18 K HN 0.550 nan 8.250 nan 0.000 0.444 19 T N 0.535 115.096 114.554 0.012 0.000 2.732 19 T HA -0.076 4.273 4.350 -0.002 0.000 0.261 19 T C 1.968 176.687 174.700 0.032 0.000 1.040 19 T CA 1.164 63.278 62.100 0.024 0.000 1.145 19 T CB -0.080 68.804 68.868 0.027 0.000 0.866 19 T HN -0.057 nan 8.240 nan 0.000 0.427 20 V N 1.134 121.067 119.914 0.033 0.000 2.488 20 V HA 0.107 4.226 4.120 -0.002 0.000 0.246 20 V C 1.615 177.710 176.094 0.003 0.000 1.046 20 V CA 1.181 63.505 62.300 0.039 0.000 1.053 20 V CB -0.468 31.412 31.823 0.095 0.000 0.679 20 V HN 0.394 nan 8.190 nan 0.000 0.458 21 L N 0.978 122.149 121.223 -0.086 0.000 3.036 21 L HA 0.299 4.638 4.340 -0.002 0.000 0.237 21 L C 0.076 177.070 176.870 0.207 0.000 1.319 21 L CA -0.306 54.481 54.840 -0.087 0.000 1.112 21 L CB -0.186 41.576 42.059 -0.495 0.000 1.480 21 L HN 0.228 nan 8.230 nan 0.000 0.506 22 D N 0.598 121.094 120.400 0.161 0.000 2.425 22 D HA 0.327 4.966 4.640 -0.002 0.000 0.247 22 D C 1.242 177.630 176.300 0.146 0.000 1.147 22 D CA 1.372 55.443 54.000 0.118 0.000 0.879 22 D CB 0.895 41.734 40.800 0.066 0.000 1.179 22 D HN 0.369 nan 8.370 nan 0.000 0.456 23 G N 2.169 110.999 108.800 0.051 0.000 2.176 23 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.232 23 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.232 23 G C 0.026 174.771 174.900 -0.259 0.000 0.986 23 G CA -0.178 44.864 45.100 -0.097 0.000 0.643 23 G HN 0.434 nan 8.290 nan 0.000 0.522 24 F N 0.586 120.475 119.950 -0.102 0.000 2.557 24 F HA 0.671 5.197 4.527 -0.002 0.000 0.336 24 F C -0.163 175.539 175.800 -0.165 0.000 1.058 24 F CA -0.909 57.009 58.000 -0.137 0.000 0.988 24 F CB 1.594 40.501 39.000 -0.156 0.000 1.275 24 F HN -0.170 nan 8.300 nan 0.000 0.488 25 D N 2.008 122.406 120.400 -0.003 0.000 2.344 25 D HA 0.453 5.092 4.640 -0.002 0.000 0.239 25 D C -0.717 175.375 176.300 -0.347 0.000 1.064 25 D CA -0.143 53.750 54.000 -0.180 0.000 0.829 25 D CB 1.568 42.269 40.800 -0.166 0.000 1.129 25 D HN 0.215 nan 8.370 nan 0.000 0.506 26 L N 2.945 123.887 121.223 -0.470 0.000 2.325 26 L HA 0.427 4.766 4.340 -0.002 0.000 0.279 26 L C 0.111 176.397 176.870 -0.973 0.000 1.054 26 L CA -0.667 53.800 54.840 -0.622 0.000 0.804 26 L CB 1.118 42.946 42.059 -0.385 0.000 1.200 26 L HN 0.277 nan 8.230 nan 0.000 0.436 27 H N 1.220 119.954 119.070 -0.559 0.000 2.679 27 H HA 0.330 4.886 4.556 -0.001 0.000 0.360 27 H C -1.551 173.485 175.328 -0.486 0.000 1.105 27 H CA -0.653 55.225 56.048 -0.282 0.000 1.196 27 H CB 1.767 31.482 29.762 -0.079 0.000 1.636 27 H HN 0.503 nan 8.280 nan 0.000 0.531 28 W N 1.438 122.877 121.300 0.231 0.000 2.736 28 W HA 0.267 4.931 4.660 0.007 0.000 0.335 28 W C -0.187 176.514 176.519 0.302 0.000 1.059 28 W CA -1.020 56.400 57.345 0.125 0.000 1.226 28 W CB 0.824 30.306 29.460 0.036 0.000 1.416 28 W HN 0.467 nan 8.180 nan 0.000 0.505 29 Y N 5.470 125.918 120.300 0.246 0.000 2.702 29 Y HA 0.063 4.611 4.550 -0.003 0.000 0.336 29 Y C -0.898 175.167 175.900 0.275 0.000 1.235 29 Y CA -0.835 57.441 58.100 0.293 0.000 1.492 29 Y CB 0.796 39.316 38.460 0.098 0.000 1.308 29 Y HN 0.256 nan 8.280 nan 0.000 0.589 30 P HA 0.025 nan 4.420 nan 0.000 0.257 30 P C -0.862 176.430 177.300 -0.014 0.000 1.281 30 P CA 0.305 63.081 63.100 -0.541 0.000 0.826 30 P CB 0.276 31.586 31.700 -0.650 0.000 1.237 31 D N 1.123 121.624 120.400 0.168 0.000 2.508 31 D HA -0.002 4.637 4.640 -0.002 0.000 0.224 31 D C 0.260 176.629 176.300 0.114 0.000 1.171 31 D CA -0.357 53.738 54.000 0.159 0.000 1.006 31 D CB -0.860 40.046 40.800 0.177 0.000 1.073 31 D HN 0.201 nan 8.370 nan 0.000 0.513 32 Y N 2.329 122.549 120.300 -0.133 0.000 2.904 32 Y HA 0.003 4.552 4.550 -0.002 0.000 0.336 32 Y C -1.074 174.533 175.900 -0.489 0.000 1.263 32 Y CA 0.280 58.026 58.100 -0.590 0.000 1.547 32 Y CB 0.165 38.413 38.460 -0.353 0.000 1.272 32 Y HN 0.291 nan 8.280 nan 0.000 0.596 33 Y N 5.785 124.881 120.300 -2.007 0.000 2.421 33 Y HA 0.226 4.775 4.550 -0.001 0.000 0.339 33 Y C -0.825 174.187 175.900 -1.480 0.000 0.996 33 Y CA -1.381 55.866 58.100 -1.421 0.000 1.046 33 Y CB 1.017 38.809 38.460 -1.112 0.000 1.226 33 Y HN 0.683 nan 8.280 nan 0.000 0.445 34 D N 4.894 124.399 120.400 -1.492 0.000 2.455 34 D HA 0.359 4.998 4.640 -0.002 0.000 0.234 34 D C -0.572 175.495 176.300 -0.389 0.000 1.224 34 D CA 0.529 54.099 54.000 -0.717 0.000 0.999 34 D CB 0.085 40.611 40.800 -0.456 0.000 1.072 34 D HN 0.678 nan 8.370 nan 0.000 0.514 35 A N 3.166 125.944 122.820 -0.070 0.000 2.282 35 A HA 0.397 4.716 4.320 -0.002 0.000 0.324 35 A C 1.085 178.737 177.584 0.113 0.000 1.119 35 A CA -0.513 51.598 52.037 0.123 0.000 0.880 35 A CB 0.910 20.054 19.000 0.241 0.000 1.294 35 A HN 0.349 nan 8.150 nan 0.000 0.493 36 E N -0.386 119.885 120.200 0.119 0.000 2.204 36 E HA 0.208 4.557 4.350 -0.002 0.000 0.194 36 E C 0.446 177.196 176.600 0.249 0.000 0.989 36 E CA 1.426 57.921 56.400 0.158 0.000 0.824 36 E CB 0.086 29.827 29.700 0.068 0.000 0.756 36 E HN 0.730 nan 8.360 nan 0.000 0.477 37 A N 0.808 123.755 122.820 0.212 0.000 2.398 37 A HA 0.531 4.850 4.320 -0.002 0.000 0.301 37 A C -1.246 176.424 177.584 0.143 0.000 1.041 37 A CA -0.812 51.346 52.037 0.202 0.000 0.711 37 A CB 1.135 20.318 19.000 0.304 0.000 1.240 37 A HN 0.056 nan 8.150 nan 0.000 0.420 38 Q N 1.474 121.348 119.800 0.124 0.000 2.337 38 Q HA 0.696 5.035 4.340 -0.002 0.000 0.270 38 Q C -1.787 174.266 176.000 0.089 0.000 1.043 38 Q CA -0.754 55.130 55.803 0.135 0.000 0.794 38 Q CB 2.095 30.991 28.738 0.264 0.000 1.281 38 Q HN 0.435 nan 8.270 nan 0.000 0.446 39 V N 5.537 125.481 119.914 0.050 0.000 2.407 39 V HA 0.514 4.633 4.120 -0.002 0.000 0.278 39 V C 0.276 176.492 176.094 0.203 0.000 1.037 39 V CA -0.430 61.943 62.300 0.123 0.000 0.900 39 V CB 0.568 32.498 31.823 0.178 0.000 0.983 39 V HN 0.848 nan 8.190 nan 0.000 0.459 40 I N 1.505 122.231 120.570 0.261 0.000 3.239 40 I HA 0.654 4.823 4.170 -0.002 0.000 0.314 40 I C 0.247 176.483 176.117 0.197 0.000 1.126 40 I CA -0.920 60.564 61.300 0.307 0.000 0.973 40 I CB 2.443 40.579 38.000 0.228 0.000 1.252 40 I HN 0.348 nan 8.210 nan 0.000 0.463 41 K N 0.389 120.857 120.400 0.113 0.000 2.323 41 K HA 0.214 4.533 4.320 -0.002 0.000 0.232 41 K C 0.448 177.130 176.600 0.136 0.000 1.068 41 K CA 0.397 56.659 56.287 -0.040 0.000 0.892 41 K CB 0.046 32.431 32.500 -0.192 0.000 1.207 41 K HN 0.677 nan 8.250 nan 0.000 0.456 42 D N -0.167 120.309 120.400 0.127 0.000 2.514 42 D HA 0.084 4.723 4.640 -0.002 0.000 0.249 42 D C 0.355 176.730 176.300 0.124 0.000 1.036 42 D CA 0.489 54.599 54.000 0.183 0.000 0.911 42 D CB 0.702 41.586 40.800 0.140 0.000 1.145 42 D HN -0.024 nan 8.370 nan 0.000 0.495 43 R N 0.172 120.732 120.500 0.100 0.000 2.664 43 R HA 0.455 4.794 4.340 -0.002 0.000 0.286 43 R C -0.864 175.515 176.300 0.132 0.000 0.967 43 R CA -0.716 55.412 56.100 0.047 0.000 0.933 43 R CB 1.732 32.022 30.300 -0.017 0.000 1.146 43 R HN 0.022 nan 8.270 nan 0.000 0.468 44 Y N -1.992 118.353 120.300 0.076 0.000 2.630 44 Y HA 0.777 5.326 4.550 -0.002 0.000 0.337 44 Y C -0.863 175.102 175.900 0.107 0.000 1.051 44 Y CA -1.323 56.841 58.100 0.107 0.000 1.121 44 Y CB 1.244 39.751 38.460 0.077 0.000 1.299 44 Y HN 0.124 nan 8.280 nan 0.000 0.498 45 V N 3.530 123.625 119.914 0.301 0.000 2.462 45 V HA 0.278 4.397 4.120 -0.002 0.000 0.288 45 V C -0.346 175.900 176.094 0.253 0.000 1.020 45 V CA -0.799 61.602 62.300 0.167 0.000 0.857 45 V CB 1.114 33.012 31.823 0.125 0.000 1.013 45 V HN 0.730 nan 8.190 nan 0.000 0.431 46 L N 3.861 125.215 121.223 0.219 0.000 2.464 46 L HA 0.760 5.099 4.340 -0.002 0.000 0.264 46 L C 1.036 177.984 176.870 0.129 0.000 1.199 46 L CA 0.551 55.507 54.840 0.193 0.000 0.818 46 L CB 0.650 42.813 42.059 0.173 0.000 1.102 46 L HN 0.741 nan 8.230 nan 0.000 0.473 47 G N 0.121 108.999 108.800 0.130 0.000 2.749 47 G HA2 0.328 4.287 3.960 -0.002 0.000 0.300 47 G HA3 0.328 4.287 3.960 -0.002 0.000 0.300 47 G C -0.202 174.734 174.900 0.061 0.000 1.352 47 G CA -0.494 44.668 45.100 0.104 0.000 0.789 47 G HN 0.379 nan 8.290 nan 0.000 0.509 48 K N -0.148 120.270 120.400 0.030 0.000 2.103 48 K HA 0.035 4.354 4.320 -0.002 0.000 0.204 48 K C 2.012 178.629 176.600 0.028 0.000 1.052 48 K CA 0.722 57.020 56.287 0.019 0.000 0.945 48 K CB -0.021 32.476 32.500 -0.004 0.000 0.722 48 K HN 0.404 nan 8.250 nan 0.000 0.443 49 R N 1.081 121.595 120.500 0.023 0.000 2.317 49 R HA 0.096 4.435 4.340 -0.002 0.000 0.208 49 R C -0.100 176.250 176.300 0.085 0.000 0.914 49 R CA -0.037 56.090 56.100 0.044 0.000 1.060 49 R CB 0.030 30.342 30.300 0.020 0.000 1.015 49 R HN 0.036 nan 8.270 nan 0.000 0.498 50 T N 2.142 116.748 114.554 0.087 0.000 2.871 50 T HA 0.042 4.391 4.350 -0.002 0.000 0.296 50 T C 0.350 175.115 174.700 0.109 0.000 0.998 50 T CA 0.485 62.647 62.100 0.103 0.000 1.162 50 T CB 0.742 69.665 68.868 0.091 0.000 0.947 50 T HN -0.040 nan 8.240 nan 0.000 0.536 54 Q N 5.066 124.837 119.800 -0.048 0.000 2.340 54 Q HA 0.758 5.097 4.340 -0.002 0.000 0.259 54 Q C -0.489 175.529 176.000 0.031 0.000 0.964 54 Q CA -0.170 55.618 55.803 -0.024 0.000 0.900 54 Q CB 1.697 30.436 28.738 0.003 0.000 1.228 54 Q HN 0.690 nan 8.270 nan 0.000 0.449 55 A N 4.060 126.892 122.820 0.020 0.000 2.286 55 A HA 0.481 4.800 4.320 -0.002 0.000 0.286 55 A C 0.582 178.195 177.584 0.048 0.000 1.097 55 A CA -0.376 51.692 52.037 0.052 0.000 0.821 55 A CB 0.126 19.157 19.000 0.052 0.000 1.076 55 A HN 1.001 nan 8.150 nan 0.000 0.490 56 I N -0.868 119.724 120.570 0.037 0.000 4.057 56 I HA 0.168 4.337 4.170 -0.002 0.000 0.334 56 I C 0.751 176.926 176.117 0.097 0.000 1.308 56 I CA 0.268 61.581 61.300 0.021 0.000 1.125 56 I CB -0.117 37.840 38.000 -0.072 0.000 1.034 56 I HN 0.423 nan 8.210 nan 0.000 0.401 57 S N 1.114 116.840 115.700 0.044 0.000 2.669 57 S HA 0.670 5.139 4.470 -0.002 0.000 0.270 57 S C 1.357 175.891 174.600 -0.110 0.000 1.225 57 S CA -0.152 57.996 58.200 -0.085 0.000 0.991 57 S CB 1.854 64.972 63.200 -0.137 0.000 0.987 57 S HN 0.255 nan 8.310 nan 0.000 0.552 58 A N 1.082 123.587 122.820 -0.525 0.000 1.930 58 A HA 0.393 4.712 4.320 -0.002 0.000 0.217 58 A C 1.213 178.726 177.584 -0.118 0.000 1.175 58 A CA 1.083 52.892 52.037 -0.379 0.000 0.627 58 A CB -1.232 17.375 19.000 -0.656 0.000 0.815 58 A HN 1.160 nan 8.150 nan 0.000 0.443 59 G N -2.387 106.356 108.800 -0.095 0.000 3.013 59 G HA2 0.478 4.437 3.960 -0.002 0.000 0.278 59 G HA3 0.478 4.437 3.960 -0.002 0.000 0.278 59 G C 0.093 175.047 174.900 0.089 0.000 1.353 59 G CA 0.417 45.517 45.100 -0.001 0.000 1.043 59 G HN 0.883 nan 8.290 nan 0.000 0.523 60 V N -2.515 117.429 119.914 0.050 0.000 3.372 60 V HA 0.233 4.352 4.120 -0.002 0.000 0.304 60 V C 0.901 176.915 176.094 -0.134 0.000 1.530 60 V CA 0.804 63.066 62.300 -0.063 0.000 1.080 60 V CB 0.397 32.170 31.823 -0.083 0.000 0.929 60 V HN 0.552 nan 8.190 nan 0.000 0.455 61 D N 1.243 121.639 120.400 -0.006 0.000 2.378 61 D HA -0.158 4.481 4.640 -0.002 0.000 0.227 61 D C 1.483 177.780 176.300 -0.005 0.000 1.012 61 D CA 1.489 55.481 54.000 -0.014 0.000 0.905 61 D CB -0.810 40.001 40.800 0.017 0.000 0.895 61 D HN 0.851 nan 8.370 nan 0.000 0.532 62 H N -0.933 118.128 119.070 -0.015 0.000 2.553 62 H HA 0.264 4.819 4.556 -0.002 0.000 0.265 62 H C 0.760 176.095 175.328 0.013 0.000 0.964 62 H CA -0.437 55.604 56.048 -0.011 0.000 1.156 62 H CB -0.385 29.358 29.762 -0.030 0.000 1.411 62 H HN 0.337 nan 8.280 nan 0.000 0.558 63 I N -1.253 119.010 120.570 -0.511 0.000 2.676 63 I HA 0.260 4.429 4.170 -0.002 0.000 0.309 63 I C -0.171 175.918 176.117 -0.048 0.000 0.990 63 I CA -1.165 59.981 61.300 -0.256 0.000 1.168 63 I CB 1.446 39.273 38.000 -0.289 0.000 1.343 63 I HN -0.107 nan 8.210 nan 0.000 0.482 64 D N 4.120 124.577 120.400 0.095 0.000 2.541 64 D HA 0.052 4.691 4.640 -0.002 0.000 0.231 64 D C 1.293 177.684 176.300 0.151 0.000 1.163 64 D CA 0.166 54.243 54.000 0.128 0.000 1.077 64 D CB 0.175 41.053 40.800 0.131 0.000 1.110 64 D HN 0.529 nan 8.370 nan 0.000 0.499 65 V N 1.086 121.019 119.914 0.032 0.000 2.490 65 V HA -0.249 3.870 4.120 -0.002 0.000 0.250 65 V C 1.723 177.816 176.094 -0.002 0.000 1.061 65 V CA 1.602 63.889 62.300 -0.021 0.000 1.064 65 V CB -0.971 30.826 31.823 -0.043 0.000 0.670 65 V HN 0.395 nan 8.190 nan 0.000 0.461 66 N N 1.710 120.426 118.700 0.026 0.000 2.223 66 N HA -0.064 4.675 4.740 -0.002 0.000 0.185 66 N C 1.764 177.303 175.510 0.048 0.000 1.016 66 N CA 1.117 54.184 53.050 0.027 0.000 0.863 66 N CB -0.429 38.075 38.487 0.027 0.000 0.983 66 N HN 0.635 nan 8.380 nan 0.000 0.429 67 G N 0.496 109.360 108.800 0.106 0.000 2.776 67 G HA2 0.013 3.972 3.960 -0.002 0.000 0.209 67 G HA3 0.013 3.972 3.960 -0.002 0.000 0.209 67 G C 0.427 175.403 174.900 0.127 0.000 1.145 67 G CA -0.017 45.183 45.100 0.166 0.000 0.791 67 G HN 0.200 nan 8.290 nan 0.000 0.530 68 I N 2.897 123.467 120.570 0.001 0.000 2.297 68 I HA 0.198 4.367 4.170 -0.002 0.000 0.291 68 I C -1.825 174.266 176.117 -0.044 0.000 1.033 68 I CA -2.158 59.084 61.300 -0.098 0.000 1.253 68 I CB 1.374 39.232 38.000 -0.238 0.000 1.396 68 I HN -0.055 nan 8.210 nan 0.000 0.476 69 P HA -0.069 nan 4.420 nan 0.000 0.264 69 P C 0.050 177.344 177.300 -0.011 0.000 1.179 69 P CA 0.081 63.180 63.100 -0.001 0.000 0.763 69 P CB 0.764 32.472 31.700 0.013 0.000 0.806 70 E N 1.687 121.886 120.200 -0.001 0.000 2.515 70 E HA -0.080 4.269 4.350 -0.002 0.000 0.201 70 E C 0.978 177.583 176.600 0.009 0.000 1.071 70 E CA 0.629 57.029 56.400 -0.001 0.000 0.880 70 E CB -0.727 28.975 29.700 0.004 0.000 0.828 70 E HN 0.592 nan 8.360 nan 0.000 0.540 71 N N 0.143 118.852 118.700 0.014 0.000 2.412 71 N HA 0.019 4.758 4.740 -0.002 0.000 0.184 71 N C -0.264 175.267 175.510 0.035 0.000 1.101 71 N CA -0.019 53.049 53.050 0.030 0.000 0.881 71 N CB 0.879 39.386 38.487 0.034 0.000 0.969 71 N HN -0.107 nan 8.380 nan 0.000 0.459 72 V N 1.884 121.802 119.914 0.007 0.000 2.495 72 V HA 0.264 4.383 4.120 -0.002 0.000 0.298 72 V C 0.065 176.130 176.094 -0.049 0.000 1.031 72 V CA -0.794 61.496 62.300 -0.016 0.000 0.871 72 V CB 2.206 34.001 31.823 -0.047 0.000 0.988 72 V HN -0.205 nan 8.190 nan 0.000 0.432 73 V N 5.890 125.767 119.914 -0.062 0.000 2.406 73 V HA 0.331 4.450 4.120 -0.002 0.000 0.272 73 V C -0.117 175.872 176.094 -0.175 0.000 1.043 73 V CA -0.361 61.886 62.300 -0.087 0.000 0.915 73 V CB 1.331 33.144 31.823 -0.017 0.000 0.988 73 V HN 0.659 nan 8.190 nan 0.000 0.466 74 L N 6.876 128.016 121.223 -0.137 0.000 2.264 74 L HA 0.613 4.952 4.340 -0.002 0.000 0.289 74 L C -0.309 176.494 176.870 -0.111 0.000 1.044 74 L CA 0.363 55.114 54.840 -0.148 0.000 0.807 74 L CB 0.818 42.787 42.059 -0.149 0.000 1.192 74 L HN 0.749 nan 8.230 nan 0.000 0.425 75 C N 3.019 122.251 119.300 -0.113 0.000 2.493 75 C HA 0.825 5.284 4.460 -0.002 0.000 0.326 75 C C 0.590 175.558 174.990 -0.037 0.000 1.200 75 C CA -0.536 58.440 59.018 -0.070 0.000 1.739 75 C CB 1.384 29.073 27.740 -0.084 0.000 2.300 75 C HN 0.959 nan 8.230 nan 0.000 0.500 76 S N 1.192 116.884 115.700 -0.012 0.000 2.713 76 S HA 0.387 4.856 4.470 -0.002 0.000 0.277 76 S C -0.109 174.512 174.600 0.034 0.000 1.168 76 S CA -0.179 58.029 58.200 0.013 0.000 0.994 76 S CB 0.671 63.879 63.200 0.014 0.000 1.054 76 S HN 0.739 nan 8.310 nan 0.000 0.555 77 N N -0.706 118.040 118.700 0.077 0.000 2.480 77 N HA 0.404 5.143 4.740 -0.002 0.000 0.281 77 N C 0.928 176.558 175.510 0.201 0.000 1.381 77 N CA 0.159 53.276 53.050 0.112 0.000 0.903 77 N CB 0.033 38.602 38.487 0.137 0.000 1.274 77 N HN 0.684 nan 8.380 nan 0.000 0.505 78 A N -0.450 122.456 122.820 0.144 0.000 1.986 78 A HA -0.054 4.265 4.320 -0.002 0.000 0.220 78 A C 2.105 179.771 177.584 0.136 0.000 1.171 78 A CA 1.856 53.991 52.037 0.163 0.000 0.640 78 A CB -1.008 18.033 19.000 0.068 0.000 0.811 78 A HN 0.402 nan 8.150 nan 0.000 0.451 79 G N -0.650 108.183 108.800 0.055 0.000 2.432 79 G HA2 0.006 3.965 3.960 -0.002 0.000 0.219 79 G HA3 0.006 3.965 3.960 -0.002 0.000 0.219 79 G C 1.690 176.557 174.900 -0.055 0.000 1.135 79 G CA 1.337 46.435 45.100 -0.003 0.000 0.767 79 G HN 0.801 nan 8.290 nan 0.000 0.550 80 A N 0.223 122.971 122.820 -0.120 0.000 1.902 80 A HA 0.033 4.352 4.320 -0.002 0.000 0.217 80 A C 2.202 179.524 177.584 -0.436 0.000 1.181 80 A CA 1.488 53.331 52.037 -0.324 0.000 0.623 80 A CB -0.559 18.139 19.000 -0.503 0.000 0.818 80 A HN 0.429 nan 8.150 nan 0.000 0.443 81 Y N 0.292 120.573 120.300 -0.032 0.000 2.337 81 Y HA -0.066 4.483 4.550 -0.002 0.000 0.293 81 Y C 2.938 178.830 175.900 -0.014 0.000 1.123 81 Y CA 1.060 59.145 58.100 -0.026 0.000 1.201 81 Y CB -0.446 37.993 38.460 -0.034 0.000 1.011 81 Y HN 0.230 nan 8.280 nan 0.000 0.545 82 S N 0.381 116.130 115.700 0.081 0.000 2.368 82 S HA -0.177 4.292 4.470 -0.002 0.000 0.225 82 S C 2.041 176.656 174.600 0.024 0.000 1.030 82 S CA 1.504 59.730 58.200 0.042 0.000 0.999 82 S CB -0.507 62.696 63.200 0.005 0.000 0.844 82 S HN 0.368 nan 8.310 nan 0.000 0.459 83 I N 1.792 122.353 120.570 -0.016 0.000 2.179 83 I HA -0.199 3.970 4.170 -0.002 0.000 0.242 83 I C 2.750 178.873 176.117 0.010 0.000 1.088 83 I CA 1.456 62.745 61.300 -0.017 0.000 1.357 83 I CB -0.516 37.449 38.000 -0.059 0.000 1.051 83 I HN 0.381 nan 8.210 nan 0.000 0.409 84 S N 0.407 116.094 115.700 -0.022 0.000 2.368 84 S HA -0.119 4.350 4.470 -0.002 0.000 0.224 84 S C 2.014 176.666 174.600 0.086 0.000 1.029 84 S CA 1.131 59.340 58.200 0.015 0.000 0.988 84 S CB -0.990 62.188 63.200 -0.036 0.000 0.838 84 S HN 0.227 nan 8.310 nan 0.000 0.462 85 V N 2.805 122.772 119.914 0.089 0.000 2.343 85 V HA -0.134 3.985 4.120 -0.002 0.000 0.247 85 V C 3.173 179.356 176.094 0.148 0.000 1.051 85 V CA 1.685 64.052 62.300 0.111 0.000 1.036 85 V CB -1.594 30.282 31.823 0.089 0.000 0.654 85 V HN 0.682 nan 8.190 nan 0.000 0.451 86 A N -0.428 122.475 122.820 0.139 0.000 1.902 86 A HA -0.250 4.069 4.320 -0.002 0.000 0.217 86 A C 2.188 179.929 177.584 0.263 0.000 1.181 86 A CA 1.895 54.052 52.037 0.200 0.000 0.623 86 A CB -0.485 18.631 19.000 0.194 0.000 0.818 86 A HN 0.618 nan 8.150 nan 0.000 0.443 87 E N -1.437 118.881 120.200 0.197 0.000 2.058 87 E HA -0.272 4.077 4.350 -0.002 0.000 0.194 87 E C 1.963 178.672 176.600 0.182 0.000 0.997 87 E CA 1.594 58.104 56.400 0.183 0.000 0.801 87 E CB -0.307 29.465 29.700 0.119 0.000 0.746 87 E HN 0.870 nan 8.360 nan 0.000 0.450 88 H N 0.176 119.299 119.070 0.089 0.000 2.353 88 H HA -0.059 4.496 4.556 -0.002 0.000 0.300 88 H C 1.946 177.293 175.328 0.032 0.000 1.090 88 H CA 1.746 57.828 56.048 0.057 0.000 1.327 88 H CB -0.022 29.765 29.762 0.043 0.000 1.383 88 H HN 0.175 nan 8.280 nan 0.000 0.508 89 A N -0.261 122.639 122.820 0.134 0.000 1.902 89 A HA -0.148 4.171 4.320 -0.002 0.000 0.217 89 A C 2.094 179.567 177.584 -0.186 0.000 1.181 89 A CA 1.481 53.502 52.037 -0.027 0.000 0.623 89 A CB -0.995 17.971 19.000 -0.057 0.000 0.818 89 A HN 0.479 nan 8.150 nan 0.000 0.443 90 F N -0.040 119.866 119.950 -0.073 0.000 2.325 90 F HA 0.017 4.543 4.527 -0.002 0.000 0.299 90 F C 2.648 178.358 175.800 -0.150 0.000 1.090 90 F CA 0.753 58.667 58.000 -0.143 0.000 1.392 90 F CB -0.190 38.746 39.000 -0.107 0.000 1.053 90 F HN 0.266 nan 8.300 nan 0.000 0.521 91 A N -0.044 122.772 122.820 -0.007 0.000 1.898 91 A HA -0.101 4.218 4.320 -0.002 0.000 0.216 91 A C 2.233 179.739 177.584 -0.129 0.000 1.181 91 A CA 1.221 53.209 52.037 -0.081 0.000 0.620 91 A CB -0.910 17.992 19.000 -0.164 0.000 0.819 91 A HN 0.352 nan 8.150 nan 0.000 0.442 92 L N -0.927 120.187 121.223 -0.182 0.000 1.994 92 L HA -0.154 4.185 4.340 -0.002 0.000 0.208 92 L C 2.636 179.457 176.870 -0.081 0.000 1.071 92 L CA 1.418 56.183 54.840 -0.125 0.000 0.745 92 L CB -0.535 41.459 42.059 -0.108 0.000 0.892 92 L HN 0.475 nan 8.230 nan 0.000 0.431 93 L N -0.268 120.869 121.223 -0.143 0.000 2.012 93 L HA -0.260 4.079 4.340 -0.002 0.000 0.210 93 L C 2.493 179.284 176.870 -0.131 0.000 1.073 93 L CA 1.443 56.186 54.840 -0.162 0.000 0.748 93 L CB -0.073 41.734 42.059 -0.419 0.000 0.891 93 L HN 0.222 nan 8.230 nan 0.000 0.431 94 L N -0.829 120.314 121.223 -0.134 0.000 2.156 94 L HA -0.136 4.203 4.340 -0.002 0.000 0.208 94 L C 2.778 179.603 176.870 -0.075 0.000 1.095 94 L CA 0.838 55.617 54.840 -0.101 0.000 0.770 94 L CB -0.703 41.324 42.059 -0.052 0.000 0.914 94 L HN 0.316 nan 8.230 nan 0.000 0.439 95 A N -0.348 122.439 122.820 -0.055 0.000 1.940 95 A HA -0.307 4.012 4.320 -0.002 0.000 0.219 95 A C 2.133 179.685 177.584 -0.053 0.000 1.176 95 A CA 2.175 54.187 52.037 -0.041 0.000 0.631 95 A CB -0.704 18.281 19.000 -0.025 0.000 0.814 95 A HN 0.520 nan 8.150 nan 0.000 0.446 96 H N -0.449 118.520 119.070 -0.168 0.000 2.384 96 H HA 0.266 4.821 4.556 -0.002 0.000 0.300 96 H C 2.155 177.327 175.328 -0.259 0.000 1.057 96 H CA 1.487 57.352 56.048 -0.304 0.000 1.370 96 H CB -0.426 29.122 29.762 -0.356 0.000 1.417 96 H HN 0.332 nan 8.280 nan 0.000 0.527 97 A N 0.988 123.611 122.820 -0.328 0.000 1.908 97 A HA -0.142 4.177 4.320 -0.002 0.000 0.218 97 A C 1.796 179.232 177.584 -0.246 0.000 1.181 97 A CA 1.848 53.712 52.037 -0.288 0.000 0.627 97 A CB -0.185 18.750 19.000 -0.107 0.000 0.818 97 A HN 0.315 nan 8.150 nan 0.000 0.445 98 K N -0.116 120.179 120.400 -0.175 0.000 2.417 98 K HA 0.112 4.431 4.320 -0.002 0.000 0.196 98 K C -0.190 176.329 176.600 -0.134 0.000 1.023 98 K CA 0.206 56.417 56.287 -0.127 0.000 1.122 98 K CB -0.909 31.547 32.500 -0.073 0.000 0.850 98 K HN 0.706 nan 8.250 nan 0.000 0.521 99 N N 1.296 119.882 118.700 -0.189 0.000 2.716 99 N HA -0.191 4.548 4.740 -0.002 0.000 0.250 99 N C 0.597 176.060 175.510 -0.078 0.000 1.033 99 N CA 0.079 53.043 53.050 -0.144 0.000 0.727 99 N CB -0.701 37.709 38.487 -0.128 0.000 0.950 99 N HN 0.107 nan 8.380 nan 0.000 0.541 100 I N -0.530 120.001 120.570 -0.065 0.000 2.208 100 I HA -0.221 3.948 4.170 -0.002 0.000 0.245 100 I C 2.178 178.285 176.117 -0.017 0.000 1.097 100 I CA 1.437 62.715 61.300 -0.037 0.000 1.363 100 I CB -0.564 37.419 38.000 -0.029 0.000 1.051 100 I HN 0.315 nan 8.210 nan 0.000 0.413 101 L N 0.530 121.753 121.223 0.000 0.000 2.005 101 L HA -0.160 4.179 4.340 -0.002 0.000 0.207 101 L C 2.484 179.369 176.870 0.024 0.000 1.072 101 L CA 1.633 56.487 54.840 0.024 0.000 0.744 101 L CB -0.932 41.162 42.059 0.057 0.000 0.895 101 L HN 0.157 nan 8.230 nan 0.000 0.433 102 E N -0.449 119.768 120.200 0.029 0.000 2.077 102 E HA -0.182 4.167 4.350 -0.002 0.000 0.193 102 E C 1.994 178.593 176.600 -0.002 0.000 0.989 102 E CA 1.236 57.653 56.400 0.028 0.000 0.800 102 E CB -0.309 29.415 29.700 0.041 0.000 0.746 102 E HN 0.381 nan 8.360 nan 0.000 0.452 103 N N 0.518 119.203 118.700 -0.025 0.000 2.188 103 N HA -0.145 4.594 4.740 -0.002 0.000 0.184 103 N C 1.440 176.928 175.510 -0.036 0.000 1.018 103 N CA 0.827 53.847 53.050 -0.049 0.000 0.858 103 N CB -0.464 37.977 38.487 -0.076 0.000 0.989 103 N HN 0.255 nan 8.380 nan 0.000 0.426 104 N N 1.257 119.945 118.700 -0.019 0.000 2.120 104 N HA -0.193 4.546 4.740 -0.002 0.000 0.188 104 N C 1.545 177.056 175.510 0.001 0.000 1.024 104 N CA 1.009 54.055 53.050 -0.008 0.000 0.852 104 N CB 0.055 38.542 38.487 -0.001 0.000 1.003 104 N HN 0.323 nan 8.380 nan 0.000 0.424 105 E N 0.341 120.544 120.200 0.006 0.000 2.058 105 E HA -0.080 4.269 4.350 -0.002 0.000 0.194 105 E C 0.950 177.556 176.600 0.010 0.000 0.997 105 E CA 0.548 56.955 56.400 0.012 0.000 0.801 105 E CB 0.024 29.735 29.700 0.019 0.000 0.746 105 E HN 0.298 nan 8.360 nan 0.000 0.450 109 A N 1.000 123.836 122.820 0.026 0.000 2.251 109 A HA 0.404 4.723 4.320 -0.002 0.000 0.209 109 A C 1.216 178.820 177.584 0.033 0.000 1.187 109 A CA 1.049 53.102 52.037 0.026 0.000 0.823 109 A CB -0.205 18.809 19.000 0.023 0.000 0.846 109 A HN 0.426 nan 8.150 nan 0.000 0.486 110 G N -0.514 108.312 108.800 0.044 0.000 2.149 110 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.235 110 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.235 110 G C -0.116 174.829 174.900 0.075 0.000 1.018 110 G CA 0.290 45.424 45.100 0.056 0.000 0.728 110 G HN 0.514 nan 8.290 nan 0.000 0.508 111 I N -0.106 120.511 120.570 0.078 0.000 2.389 111 I HA 0.459 4.628 4.170 -0.002 0.000 0.288 111 I C -0.403 175.784 176.117 0.117 0.000 0.999 111 I CA -0.992 60.362 61.300 0.091 0.000 1.129 111 I CB 1.518 39.548 38.000 0.049 0.000 1.288 111 I HN 0.061 nan 8.210 nan 0.000 0.444 112 F N 7.405 127.358 119.950 0.005 0.000 2.335 112 F HA 0.453 4.979 4.527 -0.002 0.000 0.365 112 F C 0.162 175.964 175.800 0.005 0.000 1.122 112 F CA -0.293 57.710 58.000 0.004 0.000 1.151 112 F CB 0.317 39.319 39.000 0.003 0.000 1.282 112 F HN 0.382 nan 8.300 nan 0.000 0.513 113 R N 5.926 126.250 120.500 -0.294 0.000 2.539 113 R HA 0.231 4.570 4.340 -0.002 0.000 0.295 113 R C -1.085 175.070 176.300 -0.242 0.000 1.138 113 R CA -0.568 55.428 56.100 -0.173 0.000 0.936 113 R CB 1.132 31.397 30.300 -0.058 0.000 1.182 113 R HN 0.713 nan 8.270 nan 0.000 0.459 114 Q N 1.621 121.293 119.800 -0.213 0.000 2.332 114 Q HA 0.250 4.589 4.340 -0.002 0.000 0.263 114 Q C -0.717 175.231 176.000 -0.088 0.000 0.979 114 Q CA 0.468 56.173 55.803 -0.163 0.000 0.885 114 Q CB 1.595 30.280 28.738 -0.088 0.000 1.218 114 Q HN 0.463 nan 8.270 nan 0.000 0.405 115 S N 1.765 117.413 115.700 -0.087 0.000 2.556 115 S HA 0.534 5.003 4.470 -0.002 0.000 0.271 115 S C -2.469 172.097 174.600 -0.057 0.000 1.135 115 S CA -1.030 57.135 58.200 -0.059 0.000 0.858 115 S CB 1.488 64.654 63.200 -0.058 0.000 1.114 115 S HN 0.553 nan 8.310 nan 0.000 0.468 116 P HA 0.382 nan 4.420 nan 0.000 0.274 116 P C -0.757 176.506 177.300 -0.061 0.000 1.237 116 P CA -0.262 62.813 63.100 -0.042 0.000 0.793 116 P CB 0.525 32.208 31.700 -0.029 0.000 0.977 117 T N -2.486 112.033 114.554 -0.058 0.000 2.930 117 T HA 0.444 4.793 4.350 -0.002 0.000 0.290 117 T C -0.083 174.582 174.700 -0.060 0.000 1.052 117 T CA -0.670 61.383 62.100 -0.079 0.000 1.017 117 T CB 0.930 69.756 68.868 -0.070 0.000 1.137 117 T HN 0.286 nan 8.240 nan 0.000 0.511 118 T N 2.154 116.661 114.554 -0.078 0.000 2.856 118 T HA 0.498 4.847 4.350 -0.002 0.000 0.292 118 T C -0.295 174.421 174.700 0.027 0.000 0.980 118 T CA -0.507 61.579 62.100 -0.023 0.000 1.091 118 T CB 0.649 69.497 68.868 -0.034 0.000 0.936 118 T HN 0.606 nan 8.240 nan 0.000 0.503 119 L N 4.110 125.376 121.223 0.071 0.000 2.322 119 L HA 0.448 4.787 4.340 -0.002 0.000 0.279 119 L C 0.774 177.735 176.870 0.152 0.000 1.036 119 L CA -0.272 54.629 54.840 0.101 0.000 0.807 119 L CB 0.698 42.821 42.059 0.106 0.000 1.226 119 L HN 0.667 nan 8.230 nan 0.000 0.433 120 L N 3.506 124.803 121.223 0.124 0.000 2.127 120 L HA -0.003 4.336 4.340 -0.002 0.000 0.203 120 L C 0.277 177.246 176.870 0.165 0.000 1.080 120 L CA 0.174 55.054 54.840 0.066 0.000 0.768 120 L CB -0.377 41.614 42.059 -0.114 0.000 0.924 120 L HN 0.584 nan 8.230 nan 0.000 0.444 121 Y N 1.657 122.025 120.300 0.113 0.000 2.881 121 Y HA 0.067 4.616 4.550 -0.002 0.000 0.335 121 Y C 1.263 177.215 175.900 0.087 0.000 1.263 121 Y CA 0.995 59.159 58.100 0.106 0.000 1.572 121 Y CB 0.313 38.825 38.460 0.086 0.000 1.237 121 Y HN 0.314 nan 8.280 nan 0.000 0.568 122 G N 3.738 112.370 108.800 -0.279 0.000 2.176 122 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.253 122 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.253 122 G C 0.244 175.151 174.900 0.012 0.000 0.979 122 G CA 0.158 45.198 45.100 -0.101 0.000 0.641 122 G HN 0.527 nan 8.290 nan 0.000 0.530 123 K N 0.131 120.567 120.400 0.061 0.000 2.177 123 K HA 0.770 5.089 4.320 -0.002 0.000 0.238 123 K C 0.129 176.798 176.600 0.114 0.000 1.015 123 K CA 0.005 56.370 56.287 0.130 0.000 0.922 123 K CB 1.705 34.384 32.500 0.299 0.000 1.127 123 K HN 0.591 nan 8.250 nan 0.000 0.469 124 A N 1.633 124.533 122.820 0.133 0.000 2.271 124 A HA 0.413 4.732 4.320 -0.002 0.000 0.317 124 A C -0.946 176.735 177.584 0.160 0.000 1.245 124 A CA -0.595 51.503 52.037 0.102 0.000 0.857 124 A CB 0.228 19.257 19.000 0.048 0.000 1.175 124 A HN 0.502 nan 8.150 nan 0.000 0.512 125 L N 3.430 124.725 121.223 0.120 0.000 2.276 125 L HA 0.719 5.058 4.340 -0.002 0.000 0.286 125 L C 0.406 177.307 176.870 0.053 0.000 1.024 125 L CA -0.000 54.905 54.840 0.109 0.000 0.826 125 L CB 1.148 43.240 42.059 0.055 0.000 1.211 125 L HN 0.637 nan 8.230 nan 0.000 0.422 126 G N 6.119 114.927 108.800 0.013 0.000 2.356 126 G HA2 0.592 4.551 3.960 -0.002 0.000 0.298 126 G HA3 0.592 4.551 3.960 -0.002 0.000 0.298 126 G C -0.707 174.195 174.900 0.003 0.000 1.145 126 G CA -0.530 44.558 45.100 -0.020 0.000 0.850 126 G HN 0.657 nan 8.290 nan 0.000 0.487 127 I N 2.208 122.814 120.570 0.059 0.000 2.439 127 I HA 0.218 4.387 4.170 -0.002 0.000 0.285 127 I C -0.349 175.867 176.117 0.165 0.000 1.021 127 I CA -0.610 60.756 61.300 0.109 0.000 1.091 127 I CB 2.129 40.237 38.000 0.180 0.000 1.242 127 I HN 0.130 nan 8.210 nan 0.000 0.439 128 L N 6.533 127.853 121.223 0.162 0.000 2.342 128 L HA 0.582 4.921 4.340 -0.002 0.000 0.285 128 L C 0.762 177.764 176.870 0.221 0.000 1.095 128 L CA 0.040 55.023 54.840 0.239 0.000 0.843 128 L CB 0.266 42.444 42.059 0.198 0.000 1.201 128 L HN 0.957 nan 8.230 nan 0.000 0.445 129 G N 2.592 111.537 108.800 0.242 0.000 2.663 129 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.686 129 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.686 129 G C -1.328 173.728 174.900 0.259 0.000 1.246 129 G CA -0.703 44.508 45.100 0.185 0.000 0.795 129 G HN 0.495 nan 8.290 nan 0.000 0.627 130 Y N 1.543 121.861 120.300 0.031 0.000 2.634 130 Y HA 0.520 5.069 4.550 -0.001 0.000 0.300 130 Y C 1.028 176.944 175.900 0.026 0.000 0.977 130 Y CA 0.288 58.406 58.100 0.030 0.000 1.134 130 Y CB 0.234 38.705 38.460 0.018 0.000 1.161 130 Y HN 1.083 nan 8.280 nan 0.000 0.623 131 G N -0.205 108.541 108.800 -0.090 0.000 2.509 131 G HA2 0.363 4.322 3.960 -0.002 0.000 0.269 131 G HA3 0.363 4.322 3.960 -0.002 0.000 0.269 131 G C 1.216 176.004 174.900 -0.186 0.000 1.416 131 G CA -0.175 44.867 45.100 -0.098 0.000 1.052 131 G HN 0.495 nan 8.290 nan 0.000 0.542 132 G N -0.577 108.159 108.800 -0.107 0.000 2.469 132 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.220 132 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.220 132 G C 1.643 176.486 174.900 -0.096 0.000 1.136 132 G CA 1.094 46.134 45.100 -0.100 0.000 0.759 132 G HN 0.449 nan 8.290 nan 0.000 0.562 133 I N 1.008 121.542 120.570 -0.059 0.000 2.202 133 I HA -0.040 4.129 4.170 -0.002 0.000 0.242 133 I C 3.121 179.214 176.117 -0.041 0.000 1.091 133 I CA 0.974 62.263 61.300 -0.019 0.000 1.368 133 I CB -0.575 37.434 38.000 0.015 0.000 1.058 133 I HN 0.229 nan 8.210 nan 0.000 0.410 134 G N 0.817 109.557 108.800 -0.101 0.000 2.440 134 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.218 134 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.218 134 G C 1.807 176.553 174.900 -0.256 0.000 1.154 134 G CA 0.588 45.627 45.100 -0.102 0.000 0.767 134 G HN 0.289 nan 8.290 nan 0.000 0.552 135 R N -0.409 119.747 120.500 -0.574 0.000 2.081 135 R HA 0.009 4.348 4.340 -0.002 0.000 0.235 135 R C 2.630 178.905 176.300 -0.041 0.000 1.131 135 R CA 1.299 57.138 56.100 -0.434 0.000 0.960 135 R CB -0.243 29.818 30.300 -0.398 0.000 0.856 135 R HN 0.205 nan 8.270 nan 0.000 0.436 136 R N 0.785 121.267 120.500 -0.030 0.000 2.081 136 R HA -0.070 4.269 4.340 -0.002 0.000 0.235 136 R C 1.944 178.357 176.300 0.189 0.000 1.131 136 R CA 1.393 57.526 56.100 0.055 0.000 0.960 136 R CB -0.783 29.529 30.300 0.020 0.000 0.856 136 R HN 0.044 nan 8.270 nan 0.000 0.436 137 V N 0.849 120.875 119.914 0.187 0.000 2.287 137 V HA -0.242 3.877 4.120 -0.002 0.000 0.248 137 V C 2.331 178.628 176.094 0.338 0.000 1.053 137 V CA 2.041 64.528 62.300 0.312 0.000 1.027 137 V CB -0.942 31.008 31.823 0.211 0.000 0.646 137 V HN 0.554 nan 8.190 nan 0.000 0.447 138 A N -0.445 122.540 122.820 0.274 0.000 1.908 138 A HA -0.323 3.996 4.320 -0.002 0.000 0.218 138 A C 2.076 179.794 177.584 0.223 0.000 1.181 138 A CA 2.380 54.582 52.037 0.274 0.000 0.627 138 A CB -0.920 18.308 19.000 0.379 0.000 0.818 138 A HN 0.838 nan 8.150 nan 0.000 0.445 139 H N -0.169 118.977 119.070 0.126 0.000 2.353 139 H HA -0.046 4.509 4.556 -0.002 0.000 0.300 139 H C 1.697 177.050 175.328 0.043 0.000 1.090 139 H CA 1.971 58.062 56.048 0.071 0.000 1.327 139 H CB -0.237 29.551 29.762 0.043 0.000 1.383 139 H HN 0.379 nan 8.280 nan 0.000 0.508 140 L N -0.107 121.149 121.223 0.055 0.000 2.027 140 L HA -0.071 4.268 4.340 -0.002 0.000 0.206 140 L C 2.975 179.806 176.870 -0.065 0.000 1.074 140 L CA 0.857 55.614 54.840 -0.137 0.000 0.745 140 L CB -0.835 41.048 42.059 -0.294 0.000 0.898 140 L HN 0.479 nan 8.230 nan 0.000 0.433 141 A N 0.269 123.187 122.820 0.164 0.000 1.892 141 A HA -0.226 4.093 4.320 -0.002 0.000 0.218 141 A C 2.319 179.971 177.584 0.114 0.000 1.188 141 A CA 1.711 53.903 52.037 0.259 0.000 0.631 141 A CB -0.378 18.783 19.000 0.269 0.000 0.822 141 A HN 0.226 nan 8.150 nan 0.000 0.447 142 K N -0.096 120.323 120.400 0.032 0.000 2.097 142 K HA -0.066 4.253 4.320 -0.002 0.000 0.206 142 K C 2.210 178.765 176.600 -0.076 0.000 1.049 142 K CA 1.371 57.642 56.287 -0.026 0.000 0.933 142 K CB -0.958 31.520 32.500 -0.035 0.000 0.717 142 K HN 0.491 nan 8.250 nan 0.000 0.442 143 A N 0.343 123.072 122.820 -0.152 0.000 1.933 143 A HA -0.104 4.215 4.320 -0.002 0.000 0.218 143 A C 1.925 179.392 177.584 -0.195 0.000 1.175 143 A CA 1.103 53.005 52.037 -0.225 0.000 0.628 143 A CB -0.648 18.132 19.000 -0.366 0.000 0.814 143 A HN 0.212 nan 8.150 nan 0.000 0.444 144 F N -0.264 119.599 119.950 -0.145 0.000 2.748 144 F HA 0.317 4.843 4.527 -0.002 0.000 0.299 144 F C 1.669 177.442 175.800 -0.045 0.000 1.154 144 F CA 0.729 58.686 58.000 -0.072 0.000 1.446 144 F CB -0.294 38.657 39.000 -0.082 0.000 1.112 144 F HN 0.492 nan 8.300 nan 0.000 0.584 148 V N 5.274 125.202 119.914 0.022 0.000 2.409 148 V HA 0.532 4.651 4.120 -0.002 0.000 0.291 148 V C -0.457 175.640 176.094 0.005 0.000 1.020 148 V CA -0.651 61.668 62.300 0.031 0.000 0.848 148 V CB 1.457 33.311 31.823 0.052 0.000 0.990 148 V HN 0.532 nan 8.190 nan 0.000 0.430 149 I N 4.240 124.817 120.570 0.012 0.000 2.404 149 I HA 0.798 4.967 4.170 -0.002 0.000 0.293 149 I C 0.299 176.423 176.117 0.011 0.000 0.992 149 I CA -0.079 61.224 61.300 0.005 0.000 1.149 149 I CB 1.908 39.919 38.000 0.018 0.000 1.315 149 I HN 0.707 nan 8.210 nan 0.000 0.446 150 A N 5.229 128.038 122.820 -0.017 0.000 2.401 150 A HA 0.707 5.026 4.320 -0.002 0.000 0.310 150 A C -1.773 175.853 177.584 0.070 0.000 1.075 150 A CA -0.530 51.506 52.037 -0.001 0.000 0.746 150 A CB 1.008 19.894 19.000 -0.191 0.000 1.277 150 A HN 0.603 nan 8.150 nan 0.000 0.425 151 Y N 1.418 121.724 120.300 0.011 0.000 2.345 151 Y HA 0.646 5.195 4.550 -0.002 0.000 0.331 151 Y C -0.092 175.836 175.900 0.047 0.000 0.959 151 Y CA 0.249 58.366 58.100 0.030 0.000 1.204 151 Y CB 1.414 39.909 38.460 0.058 0.000 1.135 151 Y HN 0.915 nan 8.280 nan 0.000 0.477 152 T N 5.357 119.635 114.554 -0.460 0.000 2.831 152 T HA 0.344 4.693 4.350 -0.002 0.000 0.333 152 T C -0.375 174.164 174.700 -0.268 0.000 1.684 152 T CA -0.742 61.168 62.100 -0.317 0.000 1.049 152 T CB 1.034 69.876 68.868 -0.043 0.000 1.518 152 T HN 0.632 nan 8.240 nan 0.000 0.491 153 R N 1.285 121.677 120.500 -0.180 0.000 2.432 153 R HA 0.258 4.597 4.340 -0.002 0.000 0.260 153 R C 0.963 177.234 176.300 -0.048 0.000 0.935 153 R CA -0.050 55.982 56.100 -0.114 0.000 1.080 153 R CB 0.106 30.349 30.300 -0.094 0.000 1.155 153 R HN 0.702 nan 8.270 nan 0.000 0.531 154 S N 0.307 115.997 115.700 -0.016 0.000 2.681 154 S HA 0.324 4.793 4.470 -0.002 0.000 0.270 154 S C 0.503 175.127 174.600 0.040 0.000 1.209 154 S CA -0.632 57.586 58.200 0.031 0.000 0.988 154 S CB 1.448 64.695 63.200 0.078 0.000 1.006 154 S HN 0.197 nan 8.310 nan 0.000 0.558 155 S N 0.196 115.932 115.700 0.060 0.000 2.576 155 S HA 0.538 5.007 4.470 -0.002 0.000 0.276 155 S C 0.345 175.019 174.600 0.123 0.000 1.339 155 S CA -0.401 57.834 58.200 0.059 0.000 1.039 155 S CB 0.253 63.485 63.200 0.054 0.000 0.902 155 S HN 1.492 nan 8.310 nan 0.000 0.516 156 V N -0.827 119.125 119.914 0.064 0.000 3.103 156 V HA 0.821 4.940 4.120 -0.002 0.000 0.318 156 V C -0.540 175.616 176.094 0.103 0.000 1.114 156 V CA -1.062 61.272 62.300 0.057 0.000 1.020 156 V CB 1.473 33.148 31.823 -0.247 0.000 1.085 156 V HN 0.967 nan 8.190 nan 0.000 0.446 157 D N 0.260 120.761 120.400 0.168 0.000 2.624 157 D HA 0.226 4.865 4.640 -0.002 0.000 0.257 157 D C 0.989 177.332 176.300 0.072 0.000 1.167 157 D CA -0.140 53.937 54.000 0.128 0.000 1.086 157 D CB 0.173 41.077 40.800 0.173 0.000 1.210 157 D HN 0.573 nan 8.370 nan 0.000 0.631 158 Q N -0.374 119.469 119.800 0.072 0.000 2.515 158 Q HA -0.052 4.287 4.340 -0.002 0.000 0.212 158 Q C -0.195 175.837 176.000 0.053 0.000 0.970 158 Q CA 0.855 56.686 55.803 0.048 0.000 0.941 158 Q CB -0.484 28.280 28.738 0.044 0.000 0.998 158 Q HN 0.344 nan 8.270 nan 0.000 0.518 159 N N 0.477 119.233 118.700 0.092 0.000 2.322 159 N HA 0.103 4.842 4.740 -0.002 0.000 0.194 159 N C -0.679 174.867 175.510 0.060 0.000 1.126 159 N CA 0.085 53.193 53.050 0.098 0.000 0.845 159 N CB 0.984 39.572 38.487 0.167 0.000 0.976 159 N HN 0.015 nan 8.380 nan 0.000 0.475 160 V N 1.600 121.506 119.914 -0.013 0.000 2.347 160 V HA 0.159 4.278 4.120 -0.002 0.000 0.280 160 V C 0.651 176.708 176.094 -0.061 0.000 1.021 160 V CA -0.546 61.694 62.300 -0.100 0.000 0.847 160 V CB 1.984 33.636 31.823 -0.286 0.000 0.990 160 V HN 0.030 nan 8.190 nan 0.000 0.444 161 D N 2.987 123.363 120.400 -0.039 0.000 2.271 161 D HA 0.075 4.714 4.640 -0.002 0.000 0.206 161 D C 0.203 176.486 176.300 -0.028 0.000 0.967 161 D CA 1.105 55.090 54.000 -0.025 0.000 0.867 161 D CB 1.155 41.948 40.800 -0.013 0.000 0.960 161 D HN 0.354 nan 8.370 nan 0.000 0.509 162 V N 2.135 122.026 119.914 -0.037 0.000 2.733 162 V HA 0.217 4.336 4.120 -0.002 0.000 0.306 162 V C -0.554 175.516 176.094 -0.040 0.000 1.084 162 V CA -0.817 61.466 62.300 -0.028 0.000 0.905 162 V CB 3.013 34.833 31.823 -0.006 0.000 1.010 162 V HN -0.087 nan 8.190 nan 0.000 0.424 163 I N 3.233 123.781 120.570 -0.037 0.000 2.315 163 I HA 0.360 4.529 4.170 -0.002 0.000 0.291 163 I C 0.688 176.812 176.117 0.011 0.000 1.006 163 I CA 0.443 61.719 61.300 -0.040 0.000 1.265 163 I CB 1.470 39.439 38.000 -0.053 0.000 1.387 163 I HN 0.701 nan 8.210 nan 0.000 0.475 164 S N 5.080 120.816 115.700 0.059 0.000 2.610 164 S HA 0.278 4.747 4.470 -0.002 0.000 0.273 164 S C 0.851 175.554 174.600 0.171 0.000 1.274 164 S CA -0.335 57.937 58.200 0.120 0.000 1.023 164 S CB 1.066 64.367 63.200 0.168 0.000 0.962 164 S HN 0.616 nan 8.310 nan 0.000 0.523 165 E N 0.993 121.291 120.200 0.163 0.000 2.476 165 E HA 0.150 4.499 4.350 -0.002 0.000 0.199 165 E C -0.141 176.626 176.600 0.279 0.000 1.021 165 E CA -0.049 56.456 56.400 0.174 0.000 0.907 165 E CB 0.657 30.411 29.700 0.089 0.000 0.974 165 E HN 0.642 nan 8.360 nan 0.000 0.489 166 S N -0.816 115.035 115.700 0.253 0.000 2.550 166 S HA 0.314 4.783 4.470 -0.002 0.000 0.270 166 S C -2.673 171.825 174.600 -0.170 0.000 1.145 166 S CA -1.320 56.934 58.200 0.090 0.000 0.852 166 S CB 2.264 65.483 63.200 0.031 0.000 1.119 166 S HN -0.329 nan 8.310 nan 0.000 0.465 167 P HA 0.027 nan 4.420 nan 0.000 0.216 167 P C 1.645 178.925 177.300 -0.034 0.000 1.153 167 P CA 2.056 64.915 63.100 -0.402 0.000 0.848 167 P CB -0.136 31.295 31.700 -0.448 0.000 0.787 168 A N 0.000 122.759 122.820 -0.102 0.000 1.933 168 A HA -0.252 4.067 4.320 -0.002 0.000 0.218 168 A C 2.227 179.846 177.584 0.057 0.000 1.175 168 A CA 2.219 54.227 52.037 -0.048 0.000 0.628 168 A CB -1.604 17.343 19.000 -0.089 0.000 0.814 168 A HN 0.161 nan 8.150 nan 0.000 0.444 169 D N -0.311 120.113 120.400 0.040 0.000 2.117 169 D HA -0.138 4.501 4.640 -0.002 0.000 0.198 169 D C 1.812 178.161 176.300 0.083 0.000 0.982 169 D CA 1.325 55.360 54.000 0.058 0.000 0.828 169 D CB -0.305 40.529 40.800 0.056 0.000 0.967 169 D HN 0.364 nan 8.370 nan 0.000 0.464 170 L N -0.915 120.369 121.223 0.101 0.000 2.017 170 L HA -0.094 4.245 4.340 -0.002 0.000 0.208 170 L C 2.208 179.120 176.870 0.070 0.000 1.073 170 L CA 1.218 56.111 54.840 0.089 0.000 0.745 170 L CB -0.434 41.682 42.059 0.095 0.000 0.894 170 L HN -0.060 nan 8.230 nan 0.000 0.432 171 F N 0.422 120.348 119.950 -0.040 0.000 2.161 171 F HA -0.186 4.340 4.527 -0.002 0.000 0.300 171 F C 2.623 178.413 175.800 -0.017 0.000 1.089 171 F CA 1.537 59.517 58.000 -0.033 0.000 1.282 171 F CB -0.391 38.572 39.000 -0.061 0.000 1.010 171 F HN 0.005 nan 8.300 nan 0.000 0.485 172 R N -0.287 120.309 120.500 0.160 0.000 2.148 172 R HA -0.124 4.215 4.340 -0.002 0.000 0.227 172 R C 1.654 177.981 176.300 0.045 0.000 1.103 172 R CA 1.091 57.245 56.100 0.089 0.000 0.983 172 R CB -0.377 29.964 30.300 0.068 0.000 0.874 172 R HN 0.432 nan 8.270 nan 0.000 0.451 173 Q N -0.188 119.631 119.800 0.032 0.000 2.360 173 Q HA 0.128 4.467 4.340 -0.002 0.000 0.202 173 Q C -0.259 175.736 176.000 -0.008 0.000 0.915 173 Q CA 0.052 55.864 55.803 0.014 0.000 0.943 173 Q CB 1.058 29.807 28.738 0.019 0.000 1.064 173 Q HN 0.055 nan 8.270 nan 0.000 0.511 174 S N 0.788 116.463 115.700 -0.042 0.000 2.475 174 S HA 0.177 4.646 4.470 -0.002 0.000 0.298 174 S C -0.061 174.475 174.600 -0.106 0.000 1.119 174 S CA -0.730 57.425 58.200 -0.074 0.000 1.085 174 S CB 1.391 64.498 63.200 -0.155 0.000 1.028 174 S HN 0.106 nan 8.310 nan 0.000 0.489 175 D N 0.717 121.052 120.400 -0.108 0.000 2.301 175 D HA 0.196 4.835 4.640 -0.002 0.000 0.206 175 D C -0.370 175.547 176.300 -0.638 0.000 0.979 175 D CA 1.001 54.807 54.000 -0.324 0.000 0.874 175 D CB 0.255 40.879 40.800 -0.293 0.000 0.968 175 D HN 0.399 nan 8.370 nan 0.000 0.510 176 F N -0.208 119.696 119.950 -0.076 0.000 2.588 176 F HA 0.455 4.981 4.527 -0.001 0.000 0.310 176 F C -0.341 175.369 175.800 -0.151 0.000 1.082 176 F CA -1.092 56.851 58.000 -0.095 0.000 0.929 176 F CB 2.306 41.240 39.000 -0.110 0.000 1.254 176 F HN -0.461 nan 8.300 nan 0.000 0.455 177 V N 3.272 123.195 119.914 0.015 0.000 2.623 177 V HA 0.454 4.573 4.120 -0.002 0.000 0.304 177 V C -1.261 174.813 176.094 -0.033 0.000 1.054 177 V CA -0.634 61.600 62.300 -0.109 0.000 0.882 177 V CB 2.175 33.772 31.823 -0.378 0.000 1.002 177 V HN 0.602 nan 8.190 nan 0.000 0.424 178 L N 6.312 127.521 121.223 -0.023 0.000 2.296 178 L HA 0.669 5.008 4.340 -0.002 0.000 0.286 178 L C -0.541 176.350 176.870 0.034 0.000 1.023 178 L CA 0.058 54.894 54.840 -0.007 0.000 0.812 178 L CB 1.308 43.352 42.059 -0.025 0.000 1.223 178 L HN 0.574 nan 8.230 nan 0.000 0.421 179 I N 5.932 126.529 120.570 0.045 0.000 2.291 179 I HA 0.483 4.652 4.170 -0.002 0.000 0.290 179 I C 0.292 176.439 176.117 0.050 0.000 1.050 179 I CA -0.139 61.204 61.300 0.071 0.000 1.245 179 I CB 1.237 39.290 38.000 0.087 0.000 1.405 179 I HN 0.789 nan 8.210 nan 0.000 0.478 180 A N 7.849 130.709 122.820 0.067 0.000 3.176 180 A HA 0.518 4.837 4.320 -0.002 0.000 0.265 180 A C -0.458 177.167 177.584 0.067 0.000 0.936 180 A CA -0.196 51.874 52.037 0.054 0.000 1.033 180 A CB 0.219 19.251 19.000 0.053 0.000 1.158 180 A HN 0.674 nan 8.150 nan 0.000 0.485 181 I N 0.595 121.208 120.570 0.072 0.000 2.646 181 I HA 0.512 4.681 4.170 -0.002 0.000 0.299 181 I C -2.474 173.677 176.117 0.058 0.000 1.036 181 I CA -2.625 58.725 61.300 0.083 0.000 1.074 181 I CB 2.669 40.744 38.000 0.125 0.000 1.258 181 I HN 0.137 nan 8.210 nan 0.000 0.430 182 P HA 0.071 nan 4.420 nan 0.000 0.267 182 P C -1.109 176.215 177.300 0.039 0.000 1.200 182 P CA -0.256 62.867 63.100 0.037 0.000 0.772 182 P CB 0.422 32.142 31.700 0.034 0.000 0.855 183 L N 3.592 124.832 121.223 0.028 0.000 2.255 183 L HA 0.457 4.796 4.340 -0.002 0.000 0.289 183 L C 0.101 176.987 176.870 0.026 0.000 1.046 183 L CA 0.445 55.301 54.840 0.027 0.000 0.816 183 L CB -0.133 41.937 42.059 0.018 0.000 1.197 183 L HN 0.533 nan 8.230 nan 0.000 0.427 184 T N -0.683 113.889 114.554 0.031 0.000 2.858 184 T HA 0.393 4.742 4.350 -0.002 0.000 0.285 184 T C 0.564 175.280 174.700 0.025 0.000 1.052 184 T CA -0.651 61.465 62.100 0.027 0.000 1.009 184 T CB 1.001 69.887 68.868 0.030 0.000 1.241 184 T HN 0.425 nan 8.240 nan 0.000 0.542 185 D N 0.318 120.731 120.400 0.021 0.000 2.218 185 D HA -0.071 4.568 4.640 -0.002 0.000 0.204 185 D C 1.852 178.163 176.300 0.019 0.000 0.976 185 D CA 0.925 54.935 54.000 0.017 0.000 0.853 185 D CB 0.132 40.940 40.800 0.013 0.000 0.939 185 D HN 0.499 nan 8.370 nan 0.000 0.481 186 K N 0.304 120.720 120.400 0.026 0.000 2.228 186 K HA -0.023 4.297 4.320 -0.002 0.000 0.202 186 K C 1.936 178.558 176.600 0.036 0.000 1.051 186 K CA 0.833 57.139 56.287 0.031 0.000 0.960 186 K CB -0.782 31.744 32.500 0.044 0.000 0.743 186 K HN 0.215 nan 8.250 nan 0.000 0.458 187 T N -0.876 113.703 114.554 0.043 0.000 3.051 187 T HA 0.022 4.371 4.350 -0.002 0.000 0.255 187 T C 1.079 175.798 174.700 0.031 0.000 1.085 187 T CA -0.341 61.787 62.100 0.047 0.000 1.109 187 T CB -0.161 68.746 68.868 0.065 0.000 0.921 187 T HN 0.147 nan 8.240 nan 0.000 0.488 188 R N 2.221 122.736 120.500 0.025 0.000 2.483 188 R HA 0.398 4.737 4.340 -0.002 0.000 0.329 188 R C 0.929 177.236 176.300 0.012 0.000 0.961 188 R CA 1.023 57.137 56.100 0.024 0.000 1.041 188 R CB -1.076 29.236 30.300 0.021 0.000 0.930 188 R HN 0.568 nan 8.270 nan 0.000 0.413 192 N N 0.949 119.520 118.700 -0.214 0.000 2.906 192 N HA 0.513 5.252 4.740 -0.002 0.000 0.327 192 N C 1.101 176.453 175.510 -0.264 0.000 1.344 192 N CA -0.157 52.772 53.050 -0.201 0.000 0.823 192 N CB 0.673 39.070 38.487 -0.151 0.000 1.351 192 N HN 0.033 nan 8.380 nan 0.000 0.604 193 S N -0.699 114.882 115.700 -0.198 0.000 2.370 193 S HA -0.183 4.286 4.470 -0.002 0.000 0.226 193 S C 1.643 176.122 174.600 -0.202 0.000 1.033 193 S CA 1.225 59.319 58.200 -0.177 0.000 1.011 193 S CB -0.464 62.684 63.200 -0.086 0.000 0.852 193 S HN 0.596 nan 8.310 nan 0.000 0.457 194 R N 0.499 120.890 120.500 -0.181 0.000 2.096 194 R HA -0.052 4.287 4.340 -0.002 0.000 0.235 194 R C 2.296 178.443 176.300 -0.254 0.000 1.127 194 R CA 1.067 57.063 56.100 -0.173 0.000 0.968 194 R CB -0.311 29.906 30.300 -0.138 0.000 0.861 194 R HN 0.365 nan 8.270 nan 0.000 0.440 195 L N 0.942 121.952 121.223 -0.356 0.000 2.023 195 L HA -0.052 4.287 4.340 -0.002 0.000 0.205 195 L C 1.995 178.434 176.870 -0.720 0.000 1.073 195 L CA 1.528 56.039 54.840 -0.549 0.000 0.745 195 L CB -0.517 41.161 42.059 -0.635 0.000 0.900 195 L HN 0.187 nan 8.230 nan 0.000 0.435 196 L N 0.034 120.821 121.223 -0.726 0.000 2.089 196 L HA -0.265 4.074 4.340 -0.002 0.000 0.213 196 L C 2.662 179.196 176.870 -0.561 0.000 1.079 196 L CA 1.272 55.582 54.840 -0.883 0.000 0.758 196 L CB -1.067 40.102 42.059 -1.483 0.000 0.891 196 L HN 0.436 nan 8.230 nan 0.000 0.433 197 A N -0.059 122.571 122.820 -0.316 0.000 2.032 197 A HA -0.224 4.095 4.320 -0.002 0.000 0.221 197 A C 1.914 179.497 177.584 -0.002 0.000 1.165 197 A CA 1.812 53.824 52.037 -0.043 0.000 0.645 197 A CB -0.607 18.366 19.000 -0.045 0.000 0.807 197 A HN 0.540 nan 8.150 nan 0.000 0.453 198 N N 0.303 118.960 118.700 -0.072 0.000 2.521 198 N HA 0.097 4.836 4.740 -0.002 0.000 0.188 198 N C 0.600 176.201 175.510 0.152 0.000 1.146 198 N CA 0.670 53.736 53.050 0.027 0.000 0.893 198 N CB -0.208 38.279 38.487 -0.001 0.000 0.975 198 N HN 0.471 nan 8.380 nan 0.000 0.451 199 A N 1.679 124.620 122.820 0.202 0.000 2.545 199 A HA 0.054 4.373 4.320 -0.002 0.000 0.253 199 A C 0.769 178.461 177.584 0.179 0.000 1.074 199 A CA -0.054 52.148 52.037 0.275 0.000 0.760 199 A CB 0.049 19.272 19.000 0.373 0.000 1.005 199 A HN 0.229 nan 8.150 nan 0.000 0.506 200 R N 1.557 122.127 120.500 0.118 0.000 2.905 200 R HA 0.113 4.452 4.340 -0.002 0.000 0.273 200 R C 0.188 176.525 176.300 0.061 0.000 1.033 200 R CA 0.414 56.549 56.100 0.058 0.000 1.182 200 R CB 0.349 30.650 30.300 0.001 0.000 1.097 200 R HN 0.745 nan 8.270 nan 0.000 0.504 201 K N 2.482 122.903 120.400 0.035 0.000 2.326 201 K HA 0.012 4.331 4.320 -0.002 0.000 0.275 201 K C -0.168 176.441 176.600 0.015 0.000 1.018 201 K CA -0.103 56.206 56.287 0.037 0.000 0.962 201 K CB 0.481 32.996 32.500 0.024 0.000 0.953 201 K HN 0.629 nan 8.250 nan 0.000 0.475 202 N N 0.568 119.297 118.700 0.047 0.000 2.782 202 N HA -0.196 4.543 4.740 -0.002 0.000 0.251 202 N C -0.496 175.007 175.510 -0.011 0.000 1.101 202 N CA 0.498 53.574 53.050 0.043 0.000 0.764 202 N CB -1.522 36.956 38.487 -0.015 0.000 1.122 202 N HN 0.456 nan 8.380 nan 0.000 0.561 203 L N 0.826 122.066 121.223 0.028 0.000 2.485 203 L HA 0.257 4.596 4.340 -0.002 0.000 0.275 203 L C 0.198 177.110 176.870 0.070 0.000 1.207 203 L CA 0.812 55.644 54.840 -0.014 0.000 0.855 203 L CB 0.647 42.757 42.059 0.085 0.000 1.114 203 L HN 0.161 nan 8.230 nan 0.000 0.485 204 T N 6.552 121.108 114.554 0.003 0.000 2.840 204 T HA 0.546 4.895 4.350 -0.002 0.000 0.287 204 T C -0.236 174.565 174.700 0.169 0.000 0.991 204 T CA -0.175 62.024 62.100 0.165 0.000 0.964 204 T CB 0.544 69.567 68.868 0.259 0.000 0.954 204 T HN 0.445 nan 8.240 nan 0.000 0.438 205 I N 3.041 123.746 120.570 0.225 0.000 2.385 205 I HA 0.500 4.669 4.170 -0.002 0.000 0.294 205 I C -0.398 175.785 176.117 0.111 0.000 0.988 205 I CA -0.866 60.557 61.300 0.205 0.000 1.265 205 I CB 1.592 39.817 38.000 0.374 0.000 1.388 205 I HN 0.248 nan 8.210 nan 0.000 0.480 206 V N 5.373 125.307 119.914 0.034 0.000 2.444 206 V HA 0.372 4.491 4.120 -0.002 0.000 0.294 206 V C -0.414 175.639 176.094 -0.068 0.000 1.022 206 V CA -0.684 61.579 62.300 -0.063 0.000 0.850 206 V CB 1.657 33.433 31.823 -0.078 0.000 0.992 206 V HN 0.645 nan 8.190 nan 0.000 0.426 207 N N 3.779 122.382 118.700 -0.160 0.000 2.446 207 N HA 0.468 5.207 4.740 -0.002 0.000 0.265 207 N C -0.235 175.212 175.510 -0.106 0.000 0.975 207 N CA -0.394 52.590 53.050 -0.110 0.000 0.928 207 N CB 1.948 40.355 38.487 -0.134 0.000 1.160 207 N HN 0.532 nan 8.380 nan 0.000 0.495 208 V N 1.236 121.116 119.914 -0.057 0.000 2.925 208 V HA 0.707 4.826 4.120 -0.002 0.000 0.361 208 V C 0.546 176.617 176.094 -0.039 0.000 1.361 208 V CA -0.004 62.267 62.300 -0.048 0.000 1.184 208 V CB -0.213 31.610 31.823 0.000 0.000 1.245 208 V HN 0.510 nan 8.190 nan 0.000 0.575 209 A N 0.816 123.603 122.820 -0.056 0.000 3.078 209 A HA 0.848 5.167 4.320 -0.002 0.000 0.206 209 A C 0.472 178.006 177.584 -0.083 0.000 1.967 209 A CA -0.350 51.665 52.037 -0.036 0.000 1.845 209 A CB 0.672 19.670 19.000 -0.004 0.000 1.345 209 A HN 0.345 nan 8.150 nan 0.000 0.393 210 R N -1.628 118.820 120.500 -0.086 0.000 2.750 210 R HA 0.613 4.952 4.340 -0.002 0.000 0.281 210 R C 0.695 176.876 176.300 -0.198 0.000 0.972 210 R CA 0.104 56.126 56.100 -0.129 0.000 0.912 210 R CB 1.496 31.760 30.300 -0.059 0.000 1.187 210 R HN 0.620 nan 8.270 nan 0.000 0.464 211 A N 1.418 124.032 122.820 -0.344 0.000 1.972 211 A HA -0.141 4.178 4.320 -0.002 0.000 0.219 211 A C 0.975 178.358 177.584 -0.335 0.000 1.169 211 A CA 1.485 53.126 52.037 -0.661 0.000 0.635 211 A CB -0.118 18.157 19.000 -1.208 0.000 0.810 211 A HN 0.627 nan 8.150 nan 0.000 0.446 212 D N -0.272 120.074 120.400 -0.090 0.000 2.378 212 D HA -0.038 4.601 4.640 -0.002 0.000 0.222 212 D C 1.661 178.006 176.300 0.076 0.000 0.980 212 D CA 0.641 54.697 54.000 0.093 0.000 0.907 212 D CB -0.060 40.782 40.800 0.071 0.000 0.899 212 D HN 0.260 nan 8.370 nan 0.000 0.527 213 V N 0.306 120.239 119.914 0.031 0.000 2.970 213 V HA -0.072 4.047 4.120 -0.002 0.000 0.260 213 V C 0.973 177.103 176.094 0.061 0.000 1.100 213 V CA 0.638 62.962 62.300 0.041 0.000 1.122 213 V CB 0.148 31.991 31.823 0.033 0.000 0.721 213 V HN -0.067 nan 8.190 nan 0.000 0.483 214 V N -0.469 119.510 119.914 0.108 0.000 2.628 214 V HA 0.373 4.492 4.120 -0.002 0.000 0.306 214 V C 0.127 176.359 176.094 0.231 0.000 1.045 214 V CA -0.478 61.909 62.300 0.146 0.000 0.905 214 V CB 1.842 33.765 31.823 0.167 0.000 0.997 214 V HN 0.218 nan 8.190 nan 0.000 0.436 215 S N 3.292 119.016 115.700 0.040 0.000 2.455 215 S HA 0.179 4.648 4.470 -0.002 0.000 0.278 215 S C 1.005 175.454 174.600 -0.253 0.000 1.216 215 S CA -0.236 57.911 58.200 -0.089 0.000 1.055 215 S CB 0.334 63.458 63.200 -0.127 0.000 0.939 215 S HN 0.822 nan 8.310 nan 0.000 0.494 216 K N 6.094 126.107 120.400 -0.645 0.000 1.965 216 K HA 0.007 4.326 4.320 -0.002 0.000 0.214 216 K C -0.798 175.384 176.600 -0.696 0.000 1.046 216 K CA 1.384 56.884 56.287 -1.311 0.000 0.944 216 K CB -0.873 30.351 32.500 -2.126 0.000 0.726 216 K HN 0.519 nan 8.250 nan 0.000 0.441 217 P HA -0.122 nan 4.420 nan 0.000 0.220 217 P C -0.381 176.795 177.300 -0.207 0.000 1.144 217 P CA 1.141 64.065 63.100 -0.293 0.000 0.800 217 P CB -0.098 31.467 31.700 -0.225 0.000 0.772 221 G N 0.653 109.429 108.800 -0.039 0.000 2.408 221 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.217 221 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.217 221 G C 1.434 176.328 174.900 -0.010 0.000 1.150 221 G CA 1.121 46.204 45.100 -0.029 0.000 0.776 221 G HN 0.306 nan 8.290 nan 0.000 0.542 222 F N 1.120 121.016 119.950 -0.090 0.000 2.134 222 F HA 0.086 4.612 4.527 -0.002 0.000 0.299 222 F C 2.316 178.080 175.800 -0.060 0.000 1.097 222 F CA 1.009 58.965 58.000 -0.073 0.000 1.264 222 F CB -0.119 38.834 39.000 -0.080 0.000 1.001 222 F HN 0.025 nan 8.300 nan 0.000 0.479 223 L N -0.051 121.114 121.223 -0.097 0.000 2.362 223 L HA -0.162 4.177 4.340 -0.002 0.000 0.219 223 L C 2.404 179.147 176.870 -0.211 0.000 1.134 223 L CA 1.114 55.854 54.840 -0.167 0.000 0.807 223 L CB -0.496 41.533 42.059 -0.049 0.000 0.927 223 L HN 0.151 nan 8.230 nan 0.000 0.447 224 K N 0.035 120.333 120.400 -0.171 0.000 2.166 224 K HA -0.140 4.179 4.320 -0.002 0.000 0.201 224 K C 1.980 178.479 176.600 -0.168 0.000 1.052 224 K CA 0.670 56.872 56.287 -0.142 0.000 0.969 224 K CB 0.266 32.709 32.500 -0.095 0.000 0.761 224 K HN 0.189 nan 8.250 nan 0.000 0.459 225 E N 0.098 120.168 120.200 -0.216 0.000 2.107 225 E HA -0.080 4.269 4.350 -0.002 0.000 0.191 225 E C 0.046 176.468 176.600 -0.296 0.000 0.982 225 E CA 0.603 56.869 56.400 -0.223 0.000 0.809 225 E CB 0.476 30.055 29.700 -0.203 0.000 0.756 225 E HN -0.037 nan 8.360 nan 0.000 0.459 226 R N 0.942 121.152 120.500 -0.483 0.000 2.396 226 R HA 0.104 4.443 4.340 -0.002 0.000 0.292 226 R C 0.718 176.850 176.300 -0.281 0.000 1.240 226 R CA 0.118 55.964 56.100 -0.424 0.000 1.270 226 R CB 1.097 30.963 30.300 -0.723 0.000 1.108 226 R HN 0.141 nan 8.270 nan 0.000 0.573 227 S N 0.227 115.826 115.700 -0.168 0.000 2.465 227 S HA -0.161 4.308 4.470 -0.002 0.000 0.241 227 S C 1.121 175.704 174.600 -0.028 0.000 1.000 227 S CA 1.422 59.553 58.200 -0.117 0.000 0.964 227 S CB 0.003 63.163 63.200 -0.068 0.000 0.763 227 S HN 0.550 nan 8.310 nan 0.000 0.512 228 D N 0.867 121.278 120.400 0.018 0.000 2.348 228 D HA 0.035 4.674 4.640 -0.002 0.000 0.211 228 D C 0.345 176.801 176.300 0.259 0.000 0.998 228 D CA 0.040 54.130 54.000 0.151 0.000 0.873 228 D CB -0.249 40.610 40.800 0.099 0.000 0.925 228 D HN 0.352 nan 8.370 nan 0.000 0.524 229 V N 1.184 121.186 119.914 0.147 0.000 2.465 229 V HA 0.236 4.355 4.120 -0.002 0.000 0.279 229 V C -0.652 175.586 176.094 0.239 0.000 1.045 229 V CA -0.701 61.745 62.300 0.243 0.000 0.938 229 V CB 0.996 32.974 31.823 0.258 0.000 0.986 229 V HN 0.051 nan 8.190 nan 0.000 0.467 230 W N 3.695 125.026 121.300 0.051 0.000 2.627 230 W HA 0.570 5.229 4.660 -0.002 0.000 0.339 230 W C -0.766 175.833 176.519 0.134 0.000 1.058 230 W CA -0.707 56.627 57.345 -0.018 0.000 1.223 230 W CB 1.352 30.570 29.460 -0.402 0.000 1.389 230 W HN 0.524 nan 8.180 nan 0.000 0.541 231 Y N 3.973 124.393 120.300 0.200 0.000 2.338 231 Y HA 0.585 5.134 4.550 -0.001 0.000 0.328 231 Y C -1.200 174.816 175.900 0.193 0.000 0.965 231 Y CA -1.239 56.973 58.100 0.188 0.000 1.208 231 Y CB 0.555 39.126 38.460 0.186 0.000 1.132 231 Y HN 0.230 nan 8.280 nan 0.000 0.469 232 L N 5.601 126.741 121.223 -0.138 0.000 2.296 232 L HA 0.688 5.027 4.340 -0.002 0.000 0.286 232 L C -0.142 176.505 176.870 -0.372 0.000 1.023 232 L CA -0.739 54.017 54.840 -0.140 0.000 0.812 232 L CB 1.575 43.618 42.059 -0.027 0.000 1.223 232 L HN 0.586 nan 8.230 nan 0.000 0.421 233 S N 0.519 116.052 115.700 -0.278 0.000 2.536 233 S HA 0.261 4.730 4.470 -0.002 0.000 0.271 233 S C -0.238 174.317 174.600 -0.076 0.000 1.134 233 S CA -0.510 57.522 58.200 -0.280 0.000 0.897 233 S CB 1.997 64.909 63.200 -0.480 0.000 1.094 233 S HN 0.756 nan 8.310 nan 0.000 0.473 234 D N 1.915 122.266 120.400 -0.082 0.000 2.349 234 D HA 0.195 4.834 4.640 -0.002 0.000 0.214 234 D C 0.294 176.492 176.300 -0.170 0.000 1.063 234 D CA 0.486 54.450 54.000 -0.061 0.000 0.847 234 D CB 0.526 41.275 40.800 -0.085 0.000 0.933 234 D HN 0.428 nan 8.370 nan 0.000 0.513 235 V N -3.271 116.516 119.914 -0.212 0.000 2.876 235 V HA 0.651 4.770 4.120 -0.002 0.000 0.312 235 V C -1.054 174.925 176.094 -0.190 0.000 1.085 235 V CA -0.912 61.199 62.300 -0.314 0.000 0.945 235 V CB 1.976 33.515 31.823 -0.473 0.000 1.017 235 V HN 0.072 nan 8.190 nan 0.000 0.428 236 W N 3.809 124.874 121.300 -0.392 0.000 3.031 236 W HA 0.532 5.191 4.660 -0.002 0.000 0.337 236 W C -1.475 174.869 176.519 -0.292 0.000 1.187 236 W CA -1.158 55.953 57.345 -0.391 0.000 1.166 236 W CB 2.190 31.600 29.460 -0.084 0.000 1.437 236 W HN 0.775 nan 8.180 nan 0.000 0.551 237 W N 5.130 126.208 121.300 -0.371 0.000 2.308 237 W HA 0.035 4.694 4.660 -0.001 0.000 0.324 237 W C 0.546 177.118 176.519 0.088 0.000 1.387 237 W CA -0.021 57.232 57.345 -0.153 0.000 1.250 237 W CB 0.059 29.354 29.460 -0.276 0.000 1.257 237 W HN 0.452 nan 8.180 nan 0.000 0.554 238 N N 1.478 120.328 118.700 0.249 0.000 2.780 238 N HA -0.195 4.544 4.740 -0.002 0.000 0.247 238 N C -0.488 175.143 175.510 0.202 0.000 1.076 238 N CA 0.921 54.094 53.050 0.204 0.000 0.688 238 N CB -1.173 37.434 38.487 0.200 0.000 0.957 238 N HN 0.558 nan 8.380 nan 0.000 0.551 239 E N 0.652 120.961 120.200 0.182 0.000 2.392 239 E HA 0.092 4.441 4.350 -0.002 0.000 0.264 239 E C -0.927 175.741 176.600 0.113 0.000 1.024 239 E CA -1.070 55.426 56.400 0.161 0.000 0.903 239 E CB 0.633 30.428 29.700 0.159 0.000 0.963 239 E HN 0.226 nan 8.360 nan 0.000 0.432 240 P HA -0.028 nan 4.420 nan 0.000 0.255 240 P C -0.589 176.763 177.300 0.086 0.000 1.248 240 P CA 0.410 63.559 63.100 0.083 0.000 0.807 240 P CB 0.444 32.175 31.700 0.052 0.000 1.150 241 E N 2.470 122.730 120.200 0.101 0.000 1.972 241 E HA 0.139 4.488 4.350 -0.002 0.000 0.292 241 E C 0.736 177.429 176.600 0.156 0.000 1.193 241 E CA -0.435 56.025 56.400 0.100 0.000 1.228 241 E CB -0.573 29.180 29.700 0.088 0.000 1.167 241 E HN 0.485 nan 8.360 nan 0.000 0.479 242 I N -0.630 120.028 120.570 0.147 0.000 2.519 242 I HA 0.369 4.538 4.170 -0.002 0.000 0.287 242 I C 0.196 176.402 176.117 0.147 0.000 1.047 242 I CA -0.485 60.946 61.300 0.219 0.000 1.381 242 I CB 1.116 39.113 38.000 -0.005 0.000 1.417 242 I HN 0.039 nan 8.210 nan 0.000 0.540 243 T N 0.540 115.281 114.554 0.312 0.000 2.896 243 T HA 0.440 4.789 4.350 -0.002 0.000 0.297 243 T C -0.198 174.702 174.700 0.333 0.000 1.108 243 T CA -0.668 61.560 62.100 0.214 0.000 1.004 243 T CB 1.740 70.711 68.868 0.171 0.000 1.159 243 T HN 0.852 nan 8.240 nan 0.000 0.499 244 E N -0.237 120.072 120.200 0.183 0.000 2.553 244 E HA -0.205 4.144 4.350 -0.002 0.000 0.264 244 E C 0.553 177.290 176.600 0.229 0.000 1.068 244 E CA 0.807 57.335 56.400 0.213 0.000 0.774 244 E CB -1.949 27.909 29.700 0.263 0.000 1.349 244 E HN 0.949 nan 8.360 nan 0.000 0.404 245 T N -3.370 111.147 114.554 -0.062 0.000 3.044 245 T HA 0.006 4.355 4.350 -0.002 0.000 0.250 245 T C 0.759 175.359 174.700 -0.166 0.000 1.081 245 T CA 0.192 62.079 62.100 -0.355 0.000 1.040 245 T CB 0.054 68.552 68.868 -0.618 0.000 0.962 245 T HN 0.085 nan 8.240 nan 0.000 0.506 246 N N 1.913 120.571 118.700 -0.070 0.000 3.050 246 N HA 0.294 5.033 4.740 -0.002 0.000 0.289 246 N C -0.885 174.609 175.510 -0.026 0.000 1.209 246 N CA -0.264 52.757 53.050 -0.048 0.000 1.154 246 N CB -0.724 37.742 38.487 -0.035 0.000 1.444 246 N HN 0.485 nan 8.380 nan 0.000 0.529 247 L N 0.609 121.816 121.223 -0.027 0.000 2.330 247 L HA 0.525 4.864 4.340 -0.002 0.000 0.271 247 L C 1.688 178.495 176.870 -0.106 0.000 1.013 247 L CA -0.979 53.834 54.840 -0.045 0.000 0.816 247 L CB 1.883 43.941 42.059 -0.001 0.000 1.287 247 L HN 0.231 nan 8.230 nan 0.000 0.435 248 R N 1.708 122.108 120.500 -0.168 0.000 2.052 248 R HA -0.042 4.297 4.340 -0.002 0.000 0.226 248 R C 0.575 176.547 176.300 -0.547 0.000 1.145 248 R CA 1.243 57.209 56.100 -0.223 0.000 0.952 248 R CB -0.008 30.182 30.300 -0.184 0.000 0.847 248 R HN 0.861 nan 8.270 nan 0.000 0.431 249 N N 1.164 119.362 118.700 -0.836 0.000 3.254 249 N HA 0.192 4.931 4.740 -0.002 0.000 0.308 249 N C -1.165 173.738 175.510 -1.012 0.000 1.281 249 N CA 0.153 52.093 53.050 -1.850 0.000 1.212 249 N CB 0.924 38.448 38.487 -1.606 0.000 1.478 249 N HN 0.335 nan 8.380 nan 0.000 0.548 250 A N 0.336 122.864 122.820 -0.486 0.000 2.612 250 A HA 0.759 5.078 4.320 -0.002 0.000 0.293 250 A C -1.377 176.326 177.584 0.199 0.000 1.075 250 A CA -0.818 51.254 52.037 0.058 0.000 0.680 250 A CB 1.323 20.406 19.000 0.138 0.000 1.279 250 A HN 0.274 nan 8.150 nan 0.000 0.411 251 I N 1.192 121.881 120.570 0.198 0.000 2.569 251 I HA 0.487 4.656 4.170 -0.002 0.000 0.290 251 I C -1.134 175.026 176.117 0.071 0.000 1.088 251 I CA -0.386 61.002 61.300 0.147 0.000 1.047 251 I CB 1.949 40.040 38.000 0.152 0.000 1.237 251 I HN 0.547 nan 8.210 nan 0.000 0.421 252 L N 4.639 125.888 121.223 0.042 0.000 2.333 252 L HA 0.733 5.072 4.340 -0.002 0.000 0.263 252 L C -0.394 176.498 176.870 0.036 0.000 1.014 252 L CA -0.605 54.248 54.840 0.022 0.000 0.820 252 L CB 2.366 44.398 42.059 -0.045 0.000 1.352 252 L HN 0.679 nan 8.230 nan 0.000 0.421 253 S N -0.340 115.396 115.700 0.060 0.000 2.546 253 S HA 0.586 5.055 4.470 -0.002 0.000 0.274 253 S C -2.838 171.793 174.600 0.052 0.000 1.121 253 S CA -1.308 56.948 58.200 0.093 0.000 0.887 253 S CB 2.199 65.549 63.200 0.250 0.000 1.094 253 S HN 0.472 nan 8.310 nan 0.000 0.474 254 P HA 0.182 nan 4.420 nan 0.000 0.220 254 P C -0.063 177.301 177.300 0.105 0.000 1.806 254 P CA 0.362 63.494 63.100 0.054 0.000 0.976 254 P CB -1.422 30.299 31.700 0.035 0.000 1.952 255 H N 0.602 119.642 119.070 -0.049 0.000 2.692 255 H HA -0.143 4.412 4.556 -0.001 0.000 0.316 255 H C 0.291 175.549 175.328 -0.118 0.000 1.176 255 H CA -0.005 55.992 56.048 -0.084 0.000 1.142 255 H CB -0.751 28.980 29.762 -0.050 0.000 1.475 255 H HN 0.243 nan 8.280 nan 0.000 0.423 256 V N -2.715 117.169 119.914 -0.050 0.000 3.214 256 V HA 0.539 4.658 4.120 -0.002 0.000 0.330 256 V C 1.738 177.687 176.094 -0.242 0.000 1.403 256 V CA 0.519 62.755 62.300 -0.106 0.000 1.143 256 V CB 0.528 32.326 31.823 -0.042 0.000 1.098 256 V HN 0.463 nan 8.190 nan 0.000 0.463 257 A N 0.950 123.529 122.820 -0.403 0.000 2.019 257 A HA 0.399 4.718 4.320 -0.002 0.000 0.219 257 A C 1.631 179.174 177.584 -0.067 0.000 1.164 257 A CA 1.907 53.697 52.037 -0.412 0.000 0.644 257 A CB -0.508 18.327 19.000 -0.274 0.000 0.805 257 A HN 0.868 nan 8.150 nan 0.000 0.449 258 G N -2.089 106.710 108.800 -0.002 0.000 3.377 258 G HA2 0.474 4.433 3.960 -0.002 0.000 0.182 258 G HA3 0.474 4.433 3.960 -0.002 0.000 0.182 258 G C 0.580 175.566 174.900 0.143 0.000 1.166 258 G CA 0.168 45.348 45.100 0.133 0.000 0.771 258 G HN 0.702 nan 8.290 nan 0.000 0.701 262 G N 2.324 111.088 108.800 -0.061 0.000 2.650 262 G HA2 0.318 4.277 3.960 -0.002 0.000 0.214 262 G HA3 0.318 4.277 3.960 -0.002 0.000 0.214 262 G C 0.268 175.140 174.900 -0.046 0.000 1.136 262 G CA 0.911 45.983 45.100 -0.047 0.000 0.789 262 G HN 0.646 nan 8.290 nan 0.000 0.536 263 E N -1.372 118.797 120.200 -0.052 0.000 2.281 263 E HA 0.473 4.822 4.350 -0.002 0.000 0.255 263 E C -1.436 175.134 176.600 -0.050 0.000 1.229 263 E CA -0.914 55.458 56.400 -0.047 0.000 0.908 263 E CB 0.557 30.242 29.700 -0.026 0.000 1.670 263 E HN 0.039 nan 8.360 nan 0.000 0.480 267 I N 1.807 122.334 120.570 -0.071 0.000 2.361 267 I HA -0.181 3.988 4.170 -0.002 0.000 0.251 267 I C 2.184 178.199 176.117 -0.171 0.000 1.133 267 I CA 1.560 62.795 61.300 -0.109 0.000 1.413 267 I CB 0.093 38.021 38.000 -0.119 0.000 1.073 267 I HN -0.026 nan 8.210 nan 0.000 0.424 268 A N 1.329 124.018 122.820 -0.218 0.000 1.877 268 A HA -0.198 4.121 4.320 -0.002 0.000 0.216 268 A C 2.110 179.569 177.584 -0.207 0.000 1.186 268 A CA 1.350 53.240 52.037 -0.245 0.000 0.620 268 A CB -0.648 18.228 19.000 -0.206 0.000 0.822 268 A HN 0.404 nan 8.150 nan 0.000 0.443 269 I N -0.060 120.380 120.570 -0.215 0.000 2.163 269 I HA -0.271 3.898 4.170 -0.002 0.000 0.243 269 I C 2.667 178.507 176.117 -0.462 0.000 1.085 269 I CA 2.157 63.229 61.300 -0.380 0.000 1.347 269 I CB -1.433 36.419 38.000 -0.246 0.000 1.044 269 I HN 0.552 nan 8.210 nan 0.000 0.408 270 Q N 1.020 120.697 119.800 -0.205 0.000 2.014 270 Q HA -0.222 4.117 4.340 -0.002 0.000 0.207 270 Q C 2.101 178.066 176.000 -0.059 0.000 0.993 270 Q CA 2.018 57.774 55.803 -0.077 0.000 0.850 270 Q CB -0.375 28.336 28.738 -0.045 0.000 0.916 270 Q HN 0.335 nan 8.270 nan 0.000 0.417 271 L N 0.147 121.315 121.223 -0.092 0.000 2.275 271 L HA 0.017 4.356 4.340 -0.002 0.000 0.215 271 L C 2.185 179.025 176.870 -0.050 0.000 1.119 271 L CA 1.604 56.408 54.840 -0.060 0.000 0.790 271 L CB -1.059 40.951 42.059 -0.081 0.000 0.919 271 L HN 0.378 nan 8.230 nan 0.000 0.443 272 A N -1.160 121.588 122.820 -0.119 0.000 1.897 272 A HA -0.146 4.173 4.320 -0.002 0.000 0.215 272 A C 2.058 179.655 177.584 0.021 0.000 1.181 272 A CA 1.186 53.167 52.037 -0.092 0.000 0.620 272 A CB -0.691 18.199 19.000 -0.182 0.000 0.821 272 A HN 0.286 nan 8.150 nan 0.000 0.443 273 F N 0.484 120.420 119.950 -0.024 0.000 2.186 273 F HA -0.060 4.465 4.527 -0.003 0.000 0.299 273 F C 2.357 178.115 175.800 -0.069 0.000 1.090 273 F CA 1.087 59.046 58.000 -0.068 0.000 1.307 273 F CB -0.921 38.040 39.000 -0.065 0.000 1.019 273 F HN 0.354 nan 8.300 nan 0.000 0.489 274 E N -0.260 120.031 120.200 0.152 0.000 2.106 274 E HA -0.198 4.151 4.350 -0.002 0.000 0.192 274 E C 2.098 178.747 176.600 0.082 0.000 0.984 274 E CA 0.757 57.212 56.400 0.092 0.000 0.806 274 E CB -0.312 29.425 29.700 0.061 0.000 0.750 274 E HN 0.411 nan 8.360 nan 0.000 0.458 275 N N 0.513 119.255 118.700 0.070 0.000 2.244 275 N HA -0.127 4.612 4.740 -0.002 0.000 0.183 275 N C 1.836 177.404 175.510 0.095 0.000 1.016 275 N CA 0.692 53.783 53.050 0.068 0.000 0.866 275 N CB 0.285 38.795 38.487 0.039 0.000 0.980 275 N HN -0.009 nan 8.380 nan 0.000 0.430 276 V N 1.696 121.664 119.914 0.090 0.000 2.307 276 V HA -0.156 3.963 4.120 -0.002 0.000 0.245 276 V C 2.682 178.902 176.094 0.210 0.000 1.045 276 V CA 1.319 63.683 62.300 0.106 0.000 1.024 276 V CB -0.604 31.251 31.823 0.053 0.000 0.651 276 V HN 0.337 nan 8.190 nan 0.000 0.449 277 R N 0.388 120.952 120.500 0.106 0.000 2.081 277 R HA -0.173 4.166 4.340 -0.002 0.000 0.235 277 R C 2.118 178.588 176.300 0.284 0.000 1.131 277 R CA 1.868 58.094 56.100 0.210 0.000 0.960 277 R CB -0.451 29.920 30.300 0.119 0.000 0.856 277 R HN 0.515 nan 8.270 nan 0.000 0.436 278 N N 0.421 119.230 118.700 0.182 0.000 2.142 278 N HA -0.173 4.566 4.740 -0.002 0.000 0.186 278 N C 1.507 177.083 175.510 0.110 0.000 1.023 278 N CA 1.026 54.156 53.050 0.132 0.000 0.852 278 N CB -0.625 37.915 38.487 0.088 0.000 0.998 278 N HN 0.175 nan 8.380 nan 0.000 0.424 279 F N 0.449 120.365 119.950 -0.056 0.000 2.154 279 F HA -0.160 4.366 4.527 -0.002 0.000 0.301 279 F C 1.105 176.722 175.800 -0.305 0.000 1.087 279 F CA 1.371 59.228 58.000 -0.239 0.000 1.274 279 F CB -0.129 38.618 39.000 -0.422 0.000 1.009 279 F HN -0.074 nan 8.300 nan 0.000 0.485 280 F N 0.452 120.521 119.950 0.197 0.000 2.664 280 F HA 0.181 4.707 4.527 -0.002 0.000 0.303 280 F C 0.321 176.167 175.800 0.078 0.000 1.092 280 F CA -0.192 57.886 58.000 0.131 0.000 1.305 280 F CB -0.538 38.642 39.000 0.301 0.000 1.054 280 F HN -0.168 nan 8.300 nan 0.000 0.565 281 E N 0.000 120.312 120.200 0.187 0.000 2.725 281 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 281 E CA 0.000 56.474 56.400 0.124 0.000 0.976 281 E CB 0.000 29.736 29.700 0.061 0.000 0.812 281 E HN 0.000 nan 8.360 nan 0.000 0.440