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 2gvh_1_B DATA FIRST_RESID 10 DATA SEQUENCE PAQHGATTRL IDIVFPGDTN HHGTLFGGTG LALXDRVAFI AATRFGRTPF DATA SEQUENCE VTASCERIDF RQPARIGHIV EFTARPVKAG RRSLTVEVEX VAETIIGRQQ DATA SEQUENCE HTCTRGIFHX VAIPEGEDAA SYVLPELLTE ETPDPSDAVT XVEIVFPDQA DATA SEQUENCE NSAGRXFGGE AIAYXTKAAF VAASRYCGKL VVLASSERID FARAIEIGEI DATA SEQUENCE VEAQAHVERV GRSSXSIQTK LWSENLLTGE RHITATGHFT XVAVDXXXRP DATA SEQUENCE ATI 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 10 P HA 0.000 nan 4.420 nan 0.000 0.216 10 P C 0.000 177.275 177.300 -0.042 0.000 1.155 10 P CA 0.000 63.078 63.100 -0.037 0.000 0.800 10 P CB 0.000 31.685 31.700 -0.025 0.000 0.726 11 A N 1.265 124.076 122.820 -0.015 0.000 2.536 11 A HA 0.386 4.705 4.320 -0.000 0.000 0.234 11 A C -0.034 177.563 177.584 0.022 0.000 1.076 11 A CA 0.431 52.470 52.037 0.003 0.000 0.769 11 A CB -0.009 18.997 19.000 0.011 0.000 1.020 11 A HN 0.514 nan 8.150 nan 0.000 0.508 12 Q N -0.099 119.733 119.800 0.053 0.000 2.372 12 Q HA 0.298 4.638 4.340 -0.000 0.000 0.273 12 Q C -1.109 175.035 176.000 0.239 0.000 1.078 12 Q CA -0.611 55.263 55.803 0.119 0.000 0.806 12 Q CB 1.890 30.570 28.738 -0.097 0.000 1.332 12 Q HN 0.895 nan 8.270 nan 0.000 0.435 13 H N 0.338 119.476 119.070 0.113 0.000 2.652 13 H HA 0.123 4.679 4.556 -0.000 0.000 0.349 13 H C 0.328 175.744 175.328 0.146 0.000 1.099 13 H CA -0.100 56.011 56.048 0.104 0.000 1.417 13 H CB 1.046 30.836 29.762 0.047 0.000 1.457 13 H HN 0.778 nan 8.280 nan 0.000 0.568 14 G N 1.777 110.675 108.800 0.163 0.000 2.439 14 G HA2 0.344 4.304 3.960 -0.000 0.000 0.298 14 G HA3 0.344 4.304 3.960 -0.000 0.000 0.298 14 G C 0.242 175.186 174.900 0.074 0.000 1.044 14 G CA -0.360 44.791 45.100 0.084 0.000 1.168 14 G HN 0.727 nan 8.290 nan 0.000 0.433 15 A N 3.175 126.047 122.820 0.086 0.000 2.332 15 A HA 0.707 5.027 4.320 -0.000 0.000 0.258 15 A C 0.755 178.345 177.584 0.010 0.000 1.087 15 A CA -0.218 51.845 52.037 0.043 0.000 0.802 15 A CB 0.615 19.637 19.000 0.036 0.000 1.042 15 A HN 0.546 nan 8.150 nan 0.000 0.489 16 T N 1.994 116.550 114.554 0.003 0.000 2.767 16 T HA 0.496 4.846 4.350 -0.000 0.000 0.288 16 T C -0.092 174.608 174.700 -0.000 0.000 0.963 16 T CA 0.025 62.123 62.100 -0.002 0.000 1.019 16 T CB 0.843 69.712 68.868 0.002 0.000 0.923 16 T HN 0.596 nan 8.240 nan 0.000 0.468 17 T N 4.938 119.491 114.554 -0.002 0.000 2.794 17 T HA 0.491 4.841 4.350 -0.000 0.000 0.280 17 T C 0.103 174.823 174.700 0.035 0.000 0.987 17 T CA -0.861 61.244 62.100 0.008 0.000 0.993 17 T CB 0.759 69.620 68.868 -0.012 0.000 0.939 17 T HN 0.428 nan 8.240 nan 0.000 0.449 18 R N 2.270 122.804 120.500 0.058 0.000 2.562 18 R HA 0.752 5.092 4.340 -0.000 0.000 0.298 18 R C -1.217 175.160 176.300 0.128 0.000 0.961 18 R CA -0.895 55.261 56.100 0.092 0.000 0.881 18 R CB 1.908 32.257 30.300 0.082 0.000 1.159 18 R HN 0.461 nan 8.270 nan 0.000 0.450 19 L N 3.734 125.063 121.223 0.176 0.000 2.410 19 L HA 0.608 4.947 4.340 -0.000 0.000 0.270 19 L C -1.424 175.620 176.870 0.291 0.000 0.983 19 L CA -0.662 54.295 54.840 0.197 0.000 0.822 19 L CB 1.586 43.714 42.059 0.115 0.000 1.285 19 L HN 0.633 nan 8.230 nan 0.000 0.409 20 I N 3.930 124.649 120.570 0.248 0.000 2.466 20 I HA 0.407 4.577 4.170 -0.000 0.000 0.289 20 I C -1.315 174.932 176.117 0.215 0.000 1.026 20 I CA -0.454 60.987 61.300 0.235 0.000 1.078 20 I CB 2.012 40.098 38.000 0.144 0.000 1.249 20 I HN 0.524 nan 8.210 nan 0.000 0.429 21 D N 6.211 126.758 120.400 0.244 0.000 2.481 21 D HA 0.568 5.208 4.640 -0.000 0.000 0.244 21 D C -0.922 175.447 176.300 0.114 0.000 1.057 21 D CA -0.326 53.789 54.000 0.192 0.000 0.848 21 D CB 2.048 42.989 40.800 0.234 0.000 1.388 21 D HN 0.232 nan 8.370 nan 0.000 0.475 22 I N 2.244 122.850 120.570 0.059 0.000 2.359 22 I HA 0.297 4.467 4.170 -0.000 0.000 0.294 22 I C -0.267 175.849 176.117 -0.002 0.000 0.987 22 I CA -0.859 60.385 61.300 -0.093 0.000 1.225 22 I CB 1.820 39.564 38.000 -0.427 0.000 1.366 22 I HN 0.062 nan 8.210 nan 0.000 0.466 23 V N 7.077 126.967 119.914 -0.040 0.000 2.328 23 V HA 0.326 4.446 4.120 -0.000 0.000 0.278 23 V C -0.079 176.062 176.094 0.078 0.000 1.021 23 V CA -0.536 61.820 62.300 0.092 0.000 0.838 23 V CB 0.645 32.490 31.823 0.035 0.000 0.999 23 V HN 0.365 nan 8.190 nan 0.000 0.447 24 F N 5.824 125.880 119.950 0.177 0.000 2.410 24 F HA 0.366 4.893 4.527 -0.000 0.000 0.334 24 F C -1.669 174.218 175.800 0.145 0.000 1.134 24 F CA -2.005 56.072 58.000 0.127 0.000 1.227 24 F CB 0.341 39.385 39.000 0.073 0.000 1.194 24 F HN 0.317 nan 8.300 nan 0.000 0.571 25 P HA 0.126 nan 4.420 nan 0.000 0.264 25 P C 0.547 177.958 177.300 0.185 0.000 1.193 25 P CA 1.047 64.267 63.100 0.200 0.000 0.763 25 P CB 0.427 32.220 31.700 0.154 0.000 0.810 26 G N 1.817 110.703 108.800 0.143 0.000 2.205 26 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.261 26 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.261 26 G C 0.276 175.252 174.900 0.127 0.000 0.980 26 G CA 0.199 45.363 45.100 0.106 0.000 0.632 26 G HN 0.697 nan 8.290 nan 0.000 0.533 27 D N 1.166 121.684 120.400 0.196 0.000 2.498 27 D HA 0.441 5.081 4.640 -0.000 0.000 0.229 27 D C 2.111 178.548 176.300 0.229 0.000 1.188 27 D CA 1.145 55.272 54.000 0.211 0.000 1.028 27 D CB -0.149 40.822 40.800 0.287 0.000 1.087 27 D HN 0.695 nan 8.370 nan 0.000 0.510 28 T N 0.586 115.233 114.554 0.155 0.000 2.915 28 T HA -0.228 4.122 4.350 -0.000 0.000 0.269 28 T C 1.837 176.648 174.700 0.186 0.000 1.071 28 T CA 1.218 63.405 62.100 0.145 0.000 1.132 28 T CB -0.311 68.601 68.868 0.074 0.000 0.878 28 T HN 0.411 nan 8.240 nan 0.000 0.479 29 N N 1.178 119.978 118.700 0.166 0.000 2.109 29 N HA -0.141 4.599 4.740 -0.000 0.000 0.188 29 N C 1.870 177.510 175.510 0.218 0.000 1.034 29 N CA 1.655 54.796 53.050 0.152 0.000 0.846 29 N CB -0.655 37.892 38.487 0.101 0.000 1.010 29 N HN 0.686 nan 8.380 nan 0.000 0.425 30 H N -1.236 117.905 119.070 0.118 0.000 2.353 30 H HA -0.168 4.388 4.556 0.000 0.000 0.300 30 H C 2.004 177.412 175.328 0.132 0.000 1.090 30 H CA 1.415 57.525 56.048 0.103 0.000 1.327 30 H CB -0.144 29.686 29.762 0.113 0.000 1.383 30 H HN 0.389 nan 8.280 nan 0.000 0.508 31 H N 0.046 119.217 119.070 0.168 0.000 2.290 31 H HA -0.115 4.441 4.556 -0.000 0.000 0.298 31 H C 2.277 177.741 175.328 0.227 0.000 1.087 31 H CA 1.797 57.978 56.048 0.222 0.000 1.291 31 H CB -0.520 29.403 29.762 0.269 0.000 1.369 31 H HN 0.537 nan 8.280 nan 0.000 0.492 32 G N -0.919 108.088 108.800 0.345 0.000 2.470 32 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.220 32 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.220 32 G C 1.790 176.764 174.900 0.123 0.000 1.121 32 G CA 1.517 46.759 45.100 0.237 0.000 0.766 32 G HN 0.620 nan 8.290 nan 0.000 0.553 33 T N -1.689 112.920 114.554 0.092 0.000 3.033 33 T HA 0.177 4.527 4.350 -0.000 0.000 0.248 33 T C 2.292 176.977 174.700 -0.026 0.000 1.040 33 T CA 0.523 62.647 62.100 0.040 0.000 1.133 33 T CB -0.121 68.791 68.868 0.074 0.000 0.895 33 T HN 0.093 nan 8.240 nan 0.000 0.465 34 L N -0.184 120.969 121.223 -0.117 0.000 2.072 34 L HA 0.317 4.657 4.340 -0.000 0.000 0.205 34 L C 0.270 176.920 176.870 -0.366 0.000 1.079 34 L CA 1.035 55.693 54.840 -0.303 0.000 0.752 34 L CB -0.167 41.508 42.059 -0.640 0.000 0.906 34 L HN 0.171 nan 8.230 nan 0.000 0.436 35 F N 0.573 120.460 119.950 -0.104 0.000 2.573 35 F HA 0.525 5.052 4.527 0.000 0.000 0.349 35 F C 0.863 176.577 175.800 -0.143 0.000 1.213 35 F CA 0.210 58.178 58.000 -0.053 0.000 1.300 35 F CB -0.251 38.654 39.000 -0.159 0.000 1.661 35 F HN 0.097 nan 8.300 nan 0.000 0.616 36 G N -0.235 108.463 108.800 -0.171 0.000 2.399 36 G HA2 0.294 4.254 3.960 -0.000 0.000 0.256 36 G HA3 0.294 4.254 3.960 -0.000 0.000 0.256 36 G C 0.807 175.559 174.900 -0.247 0.000 1.236 36 G CA -0.156 44.786 45.100 -0.262 0.000 0.914 36 G HN 0.357 nan 8.290 nan 0.000 0.482 37 G N -0.593 108.126 108.800 -0.136 0.000 2.422 37 G HA2 0.070 4.030 3.960 -0.000 0.000 0.218 37 G HA3 0.070 4.030 3.960 -0.000 0.000 0.218 37 G C 1.679 176.567 174.900 -0.020 0.000 1.146 37 G CA 2.537 47.593 45.100 -0.074 0.000 0.769 37 G HN 0.802 nan 8.290 nan 0.000 0.547 38 T N 1.046 115.589 114.554 -0.019 0.000 2.777 38 T HA -0.027 4.323 4.350 -0.000 0.000 0.266 38 T C 2.523 177.229 174.700 0.010 0.000 1.040 38 T CA 1.328 63.424 62.100 -0.007 0.000 1.141 38 T CB -0.589 68.284 68.868 0.009 0.000 0.868 38 T HN 0.349 nan 8.240 nan 0.000 0.444 39 G N 1.560 110.390 108.800 0.050 0.000 2.505 39 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.220 39 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.220 39 G C 1.497 176.582 174.900 0.310 0.000 1.145 39 G CA 0.714 45.954 45.100 0.233 0.000 0.761 39 G HN 0.430 nan 8.290 nan 0.000 0.571 40 L N 0.530 121.909 121.223 0.262 0.000 1.994 40 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 40 L C 3.482 180.458 176.870 0.176 0.000 1.071 40 L CA 1.165 56.181 54.840 0.294 0.000 0.745 40 L CB -0.512 41.676 42.059 0.214 0.000 0.892 40 L HN 0.325 nan 8.230 nan 0.000 0.431 41 A N -0.127 122.735 122.820 0.070 0.000 1.927 41 A HA -0.155 4.165 4.320 -0.000 0.000 0.220 41 A C 1.492 179.017 177.584 -0.097 0.000 1.185 41 A CA 1.187 53.223 52.037 -0.003 0.000 0.639 41 A CB -0.770 18.215 19.000 -0.026 0.000 0.820 41 A HN 0.272 nan 8.150 nan 0.000 0.451 45 R N 0.789 121.175 120.500 -0.190 0.000 2.096 45 R HA -0.108 4.232 4.340 -0.000 0.000 0.240 45 R C 2.082 178.363 176.300 -0.031 0.000 1.139 45 R CA 1.919 57.969 56.100 -0.082 0.000 0.952 45 R CB -0.401 29.854 30.300 -0.074 0.000 0.854 45 R HN 0.249 nan 8.270 nan 0.000 0.436 46 V N 0.428 120.274 119.914 -0.113 0.000 2.667 46 V HA -0.055 4.065 4.120 -0.000 0.000 0.252 46 V C 2.055 178.085 176.094 -0.108 0.000 1.065 46 V CA 1.663 63.923 62.300 -0.067 0.000 1.083 46 V CB -0.042 31.768 31.823 -0.022 0.000 0.692 46 V HN 0.475 nan 8.190 nan 0.000 0.468 47 A N 0.055 122.744 122.820 -0.218 0.000 1.858 47 A HA -0.208 4.111 4.320 -0.000 0.000 0.216 47 A C 2.100 179.576 177.584 -0.180 0.000 1.190 47 A CA 2.090 53.966 52.037 -0.268 0.000 0.617 47 A CB -1.003 17.661 19.000 -0.561 0.000 0.827 47 A HN 0.696 nan 8.150 nan 0.000 0.443 48 F N 0.955 120.757 119.950 -0.246 0.000 2.043 48 F HA -0.259 4.268 4.527 -0.000 0.000 0.297 48 F C 2.004 177.715 175.800 -0.149 0.000 1.121 48 F CA 2.140 60.039 58.000 -0.168 0.000 1.199 48 F CB -0.427 38.512 39.000 -0.102 0.000 0.968 48 F HN 0.211 nan 8.300 nan 0.000 0.478 49 I N 0.524 121.007 120.570 -0.145 0.000 2.151 49 I HA -0.389 3.781 4.170 -0.000 0.000 0.243 49 I C 2.762 178.733 176.117 -0.243 0.000 1.080 49 I CA 1.421 62.593 61.300 -0.214 0.000 1.339 49 I CB -1.196 36.777 38.000 -0.044 0.000 1.039 49 I HN 0.346 nan 8.210 nan 0.000 0.409 50 A N 0.886 123.590 122.820 -0.192 0.000 1.851 50 A HA -0.249 4.071 4.320 -0.000 0.000 0.216 50 A C 2.597 180.051 177.584 -0.217 0.000 1.195 50 A CA 2.315 54.254 52.037 -0.163 0.000 0.622 50 A CB -1.145 17.768 19.000 -0.145 0.000 0.831 50 A HN 0.454 nan 8.150 nan 0.000 0.444 51 A N -0.968 121.611 122.820 -0.401 0.000 1.884 51 A HA -0.207 4.113 4.320 -0.000 0.000 0.219 51 A C 2.322 179.572 177.584 -0.556 0.000 1.197 51 A CA 2.776 54.383 52.037 -0.717 0.000 0.637 51 A CB -1.564 16.673 19.000 -1.273 0.000 0.827 51 A HN 0.506 nan 8.150 nan 0.000 0.450 52 T N -0.774 113.503 114.554 -0.462 0.000 2.821 52 T HA -0.101 4.249 4.350 -0.000 0.000 0.267 52 T C 1.997 176.681 174.700 -0.027 0.000 1.046 52 T CA 1.362 63.382 62.100 -0.133 0.000 1.139 52 T CB -0.212 68.424 68.868 -0.386 0.000 0.871 52 T HN 0.494 nan 8.240 nan 0.000 0.454 53 R N -0.361 120.096 120.500 -0.072 0.000 2.115 53 R HA 0.038 4.378 4.340 -0.000 0.000 0.230 53 R C 2.110 178.440 176.300 0.051 0.000 1.111 53 R CA 0.961 57.050 56.100 -0.018 0.000 0.976 53 R CB -0.310 29.974 30.300 -0.026 0.000 0.870 53 R HN 0.377 nan 8.270 nan 0.000 0.445 54 F N -0.197 119.723 119.950 -0.051 0.000 2.118 54 F HA 0.055 4.582 4.527 -0.000 0.000 0.293 54 F C 2.003 177.860 175.800 0.095 0.000 1.102 54 F CA 1.728 59.729 58.000 0.001 0.000 1.247 54 F CB -0.294 38.684 39.000 -0.035 0.000 1.017 54 F HN -0.065 nan 8.300 nan 0.000 0.475 55 G N -1.000 107.972 108.800 0.287 0.000 2.986 55 G HA2 0.047 4.007 3.960 -0.000 0.000 0.213 55 G HA3 0.047 4.007 3.960 -0.000 0.000 0.213 55 G C 0.073 175.099 174.900 0.210 0.000 1.156 55 G CA -0.215 45.078 45.100 0.323 0.000 0.763 55 G HN 0.134 nan 8.290 nan 0.000 0.547 56 R N 0.047 120.629 120.500 0.137 0.000 3.188 56 R HA -0.141 4.199 4.340 -0.000 0.000 0.247 56 R C -0.210 176.082 176.300 -0.013 0.000 0.918 56 R CA 1.294 57.420 56.100 0.045 0.000 0.629 56 R CB -2.833 27.474 30.300 0.012 0.000 1.087 56 R HN 0.475 nan 8.270 nan 0.000 0.462 57 T N -1.213 113.304 114.554 -0.062 0.000 2.786 57 T HA 0.493 4.842 4.350 -0.000 0.000 0.316 57 T C -2.892 171.648 174.700 -0.268 0.000 1.503 57 T CA -1.269 60.665 62.100 -0.276 0.000 1.019 57 T CB 1.961 70.425 68.868 -0.672 0.000 1.415 57 T HN -0.072 nan 8.240 nan 0.000 0.496 58 P HA 0.497 nan 4.420 nan 0.000 0.271 58 P C -1.237 175.893 177.300 -0.283 0.000 1.218 58 P CA -0.040 62.989 63.100 -0.119 0.000 0.780 58 P CB 0.152 31.812 31.700 -0.066 0.000 0.901 59 F N 0.799 120.792 119.950 0.072 0.000 2.563 59 F HA 0.503 5.030 4.527 -0.000 0.000 0.316 59 F C 0.293 176.227 175.800 0.223 0.000 1.076 59 F CA -0.614 57.451 58.000 0.108 0.000 0.921 59 F CB 1.787 40.817 39.000 0.049 0.000 1.209 59 F HN 0.108 nan 8.300 nan 0.000 0.462 60 V N -1.519 118.611 119.914 0.360 0.000 3.113 60 V HA 0.693 4.813 4.120 -0.000 0.000 0.316 60 V C -0.494 175.772 176.094 0.286 0.000 1.125 60 V CA -0.820 61.645 62.300 0.275 0.000 1.026 60 V CB 1.561 33.480 31.823 0.160 0.000 1.080 60 V HN 0.676 nan 8.190 nan 0.000 0.444 61 T N 2.286 116.978 114.554 0.229 0.000 2.747 61 T HA 0.574 4.924 4.350 -0.000 0.000 0.301 61 T C 1.044 175.861 174.700 0.195 0.000 0.952 61 T CA 0.474 62.719 62.100 0.242 0.000 0.983 61 T CB 1.081 70.100 68.868 0.252 0.000 0.930 61 T HN 1.133 nan 8.240 nan 0.000 0.494 62 A N 3.622 126.562 122.820 0.200 0.000 1.930 62 A HA 0.346 4.666 4.320 -0.000 0.000 0.215 62 A C 1.316 178.975 177.584 0.124 0.000 1.176 62 A CA 0.648 52.771 52.037 0.144 0.000 0.632 62 A CB 0.027 19.108 19.000 0.135 0.000 0.819 62 A HN 0.849 nan 8.150 nan 0.000 0.445 63 S N -3.155 112.646 115.700 0.169 0.000 2.587 63 S HA 0.429 4.899 4.470 -0.000 0.000 0.269 63 S C -1.270 173.401 174.600 0.119 0.000 1.154 63 S CA -0.207 58.065 58.200 0.120 0.000 0.824 63 S CB 1.006 64.236 63.200 0.050 0.000 1.118 63 S HN 0.972 nan 8.310 nan 0.000 0.462 64 C N 1.894 121.188 119.300 -0.010 0.000 2.381 64 C HA 0.647 5.107 4.460 -0.000 0.000 0.328 64 C C 0.020 174.901 174.990 -0.182 0.000 1.190 64 C CA -0.132 58.727 59.018 -0.263 0.000 1.369 64 C CB -0.080 27.508 27.740 -0.254 0.000 2.029 64 C HN 1.014 nan 8.230 nan 0.000 0.448 65 E N 2.845 122.929 120.200 -0.195 0.000 2.392 65 E HA 0.245 4.595 4.350 -0.000 0.000 0.256 65 E C 0.222 176.762 176.600 -0.101 0.000 1.145 65 E CA -0.241 56.108 56.400 -0.085 0.000 0.929 65 E CB 0.671 30.354 29.700 -0.029 0.000 0.998 65 E HN 0.791 nan 8.360 nan 0.000 0.442 66 R N 1.379 121.853 120.500 -0.044 0.000 2.698 66 R HA 0.128 4.468 4.340 -0.000 0.000 0.266 66 R C -0.646 175.644 176.300 -0.018 0.000 1.026 66 R CA 0.373 56.462 56.100 -0.019 0.000 1.102 66 R CB 0.131 30.430 30.300 -0.001 0.000 0.978 66 R HN 0.345 nan 8.270 nan 0.000 0.436 67 I N 1.895 122.481 120.570 0.027 0.000 2.533 67 I HA 0.215 4.385 4.170 -0.000 0.000 0.290 67 I C -0.765 175.407 176.117 0.091 0.000 1.056 67 I CA -0.963 60.360 61.300 0.039 0.000 1.057 67 I CB 2.300 40.356 38.000 0.093 0.000 1.240 67 I HN 0.635 nan 8.210 nan 0.000 0.423 68 D N 5.572 125.983 120.400 0.019 0.000 2.198 68 D HA 0.409 5.049 4.640 -0.000 0.000 0.245 68 D C -1.017 175.277 176.300 -0.009 0.000 1.079 68 D CA 0.086 54.118 54.000 0.053 0.000 0.854 68 D CB 1.925 42.733 40.800 0.012 0.000 1.148 68 D HN 0.115 nan 8.370 nan 0.000 0.456 69 F N 1.442 121.407 119.950 0.025 0.000 2.480 69 F HA 0.357 4.884 4.527 -0.000 0.000 0.329 69 F C 0.661 176.470 175.800 0.016 0.000 1.091 69 F CA -0.968 57.054 58.000 0.037 0.000 0.972 69 F CB 1.570 40.604 39.000 0.057 0.000 1.150 69 F HN 0.143 nan 8.300 nan 0.000 0.467 70 R N 2.724 123.319 120.500 0.158 0.000 2.494 70 R HA 0.529 4.869 4.340 -0.000 0.000 0.305 70 R C -1.423 174.900 176.300 0.039 0.000 0.959 70 R CA -1.043 55.099 56.100 0.070 0.000 0.864 70 R CB 1.470 31.763 30.300 -0.012 0.000 1.159 70 R HN 0.410 nan 8.270 nan 0.000 0.446 71 Q N 4.104 123.901 119.800 -0.006 0.000 2.296 71 Q HA 0.306 4.646 4.340 -0.000 0.000 0.257 71 Q C -1.887 173.985 176.000 -0.213 0.000 0.942 71 Q CA -1.770 53.963 55.803 -0.117 0.000 0.939 71 Q CB 1.598 30.332 28.738 -0.007 0.000 1.198 71 Q HN 0.597 nan 8.270 nan 0.000 0.429 72 P HA 0.264 nan 4.420 nan 0.000 0.289 72 P C -0.744 176.498 177.300 -0.098 0.000 1.299 72 P CA -0.503 62.421 63.100 -0.292 0.000 0.766 72 P CB 0.584 32.075 31.700 -0.348 0.000 1.226 73 A N -0.568 122.248 122.820 -0.007 0.000 2.425 73 A HA 0.399 4.719 4.320 -0.000 0.000 0.242 73 A C 1.595 179.267 177.584 0.147 0.000 1.077 73 A CA 0.221 52.292 52.037 0.057 0.000 0.781 73 A CB -0.541 18.499 19.000 0.066 0.000 1.020 73 A HN 0.643 nan 8.150 nan 0.000 0.494 74 R N 0.845 121.314 120.500 -0.052 0.000 2.395 74 R HA 0.289 4.629 4.340 -0.000 0.000 0.202 74 R C 1.059 177.348 176.300 -0.019 0.000 1.088 74 R CA 1.475 57.408 56.100 -0.278 0.000 1.090 74 R CB -2.393 27.753 30.300 -0.255 0.000 0.876 74 R HN 1.679 nan 8.270 nan 0.000 0.477 75 I N -0.841 119.815 120.570 0.143 0.000 3.184 75 I HA 0.645 4.815 4.170 -0.000 0.000 0.216 75 I C 1.266 177.476 176.117 0.155 0.000 1.293 75 I CA -0.169 61.191 61.300 0.100 0.000 0.817 75 I CB -0.371 37.634 38.000 0.009 0.000 1.690 75 I HN 0.484 nan 8.210 nan 0.000 0.944 76 G N -0.749 108.036 108.800 -0.025 0.000 2.389 76 G HA2 0.623 4.583 3.960 -0.000 0.000 0.328 76 G HA3 0.623 4.583 3.960 -0.000 0.000 0.328 76 G C -0.989 173.754 174.900 -0.261 0.000 1.133 76 G CA -0.076 45.035 45.100 0.018 0.000 0.891 76 G HN 1.038 nan 8.290 nan 0.000 0.485 77 H N -0.321 118.796 119.070 0.078 0.000 2.894 77 H HA 0.368 4.924 4.556 -0.000 0.000 0.367 77 H C -0.407 174.922 175.328 0.001 0.000 1.144 77 H CA -0.582 55.498 56.048 0.053 0.000 1.180 77 H CB 2.061 31.920 29.762 0.162 0.000 1.758 77 H HN 0.364 nan 8.280 nan 0.000 0.541 78 I N 2.980 123.616 120.570 0.109 0.000 2.371 78 I HA 0.224 4.394 4.170 -0.000 0.000 0.290 78 I C -0.439 175.720 176.117 0.070 0.000 1.028 78 I CA -0.580 60.769 61.300 0.081 0.000 1.345 78 I CB 0.785 38.832 38.000 0.078 0.000 1.407 78 I HN 0.202 nan 8.210 nan 0.000 0.501 79 V N 6.323 126.262 119.914 0.041 0.000 2.384 79 V HA 0.321 4.441 4.120 -0.000 0.000 0.287 79 V C -0.069 175.978 176.094 -0.078 0.000 1.020 79 V CA -0.651 61.609 62.300 -0.067 0.000 0.850 79 V CB 1.514 33.259 31.823 -0.130 0.000 0.987 79 V HN 0.698 nan 8.190 nan 0.000 0.436 80 E N 3.795 123.873 120.200 -0.204 0.000 2.158 80 E HA 0.558 4.908 4.350 -0.000 0.000 0.271 80 E C -1.735 174.703 176.600 -0.271 0.000 0.911 80 E CA -0.616 55.728 56.400 -0.092 0.000 0.767 80 E CB 1.208 30.890 29.700 -0.030 0.000 1.120 80 E HN 0.527 nan 8.360 nan 0.000 0.405 81 F N 2.443 122.400 119.950 0.012 0.000 2.388 81 F HA 0.281 4.809 4.527 0.000 0.000 0.358 81 F C 0.382 176.181 175.800 -0.001 0.000 1.122 81 F CA -0.621 57.380 58.000 0.002 0.000 1.056 81 F CB 1.813 40.812 39.000 -0.001 0.000 1.155 81 F HN 0.202 nan 8.300 nan 0.000 0.461 82 T N 0.376 114.998 114.554 0.114 0.000 2.829 82 T HA 0.905 5.255 4.350 -0.000 0.000 0.280 82 T C -0.593 174.133 174.700 0.043 0.000 0.999 82 T CA -0.875 61.263 62.100 0.063 0.000 0.983 82 T CB 1.865 70.748 68.868 0.024 0.000 0.968 82 T HN 0.766 nan 8.240 nan 0.000 0.446 83 A N 2.989 125.818 122.820 0.015 0.000 2.371 83 A HA 0.868 5.188 4.320 -0.000 0.000 0.311 83 A C -0.415 177.148 177.584 -0.036 0.000 1.068 83 A CA -1.142 50.884 52.037 -0.018 0.000 0.744 83 A CB 1.305 20.275 19.000 -0.051 0.000 1.239 83 A HN 0.859 nan 8.150 nan 0.000 0.435 84 R N 1.867 122.336 120.500 -0.052 0.000 2.574 84 R HA 0.514 4.854 4.340 -0.000 0.000 0.288 84 R C -3.069 173.158 176.300 -0.121 0.000 1.004 84 R CA -1.744 54.312 56.100 -0.073 0.000 0.895 84 R CB 2.457 32.725 30.300 -0.055 0.000 1.191 84 R HN 0.419 nan 8.270 nan 0.000 0.444 85 P HA -0.014 nan 4.420 nan 0.000 0.271 85 P C 0.411 177.577 177.300 -0.222 0.000 1.216 85 P CA -0.198 62.734 63.100 -0.281 0.000 0.771 85 P CB 0.985 32.363 31.700 -0.536 0.000 0.864 86 V N 0.180 119.985 119.914 -0.182 0.000 3.612 86 V HA 0.391 4.510 4.120 -0.000 0.000 0.268 86 V C 0.446 176.473 176.094 -0.111 0.000 1.365 86 V CA 0.596 62.821 62.300 -0.126 0.000 1.044 86 V CB -0.452 31.319 31.823 -0.087 0.000 0.820 86 V HN 0.375 nan 8.190 nan 0.000 0.444 87 K N 0.327 120.652 120.400 -0.125 0.000 2.551 87 K HA 0.799 5.119 4.320 -0.000 0.000 0.269 87 K C -1.842 174.707 176.600 -0.085 0.000 0.949 87 K CA 0.006 56.245 56.287 -0.079 0.000 0.849 87 K CB 2.455 34.941 32.500 -0.024 0.000 1.411 87 K HN 0.394 nan 8.250 nan 0.000 0.432 88 A N 1.856 124.655 122.820 -0.034 0.000 2.442 88 A HA 0.626 4.946 4.320 -0.000 0.000 0.284 88 A C -0.417 177.211 177.584 0.073 0.000 1.058 88 A CA -0.261 51.788 52.037 0.020 0.000 0.738 88 A CB 1.380 20.388 19.000 0.013 0.000 1.242 88 A HN 0.800 nan 8.150 nan 0.000 0.421 89 G N 0.390 109.249 108.800 0.098 0.000 2.829 89 G HA2 0.362 4.322 3.960 -0.000 0.000 0.173 89 G HA3 0.362 4.322 3.960 -0.000 0.000 0.173 89 G C 0.868 175.826 174.900 0.097 0.000 1.476 89 G CA -0.093 45.059 45.100 0.087 0.000 1.072 89 G HN 0.731 nan 8.290 nan 0.000 0.577 90 R N -1.125 119.424 120.500 0.082 0.000 2.062 90 R HA 0.148 4.488 4.340 -0.000 0.000 0.226 90 R C 2.290 178.668 176.300 0.131 0.000 1.125 90 R CA 1.060 57.201 56.100 0.067 0.000 0.966 90 R CB 0.048 30.378 30.300 0.050 0.000 0.861 90 R HN 0.355 nan 8.270 nan 0.000 0.433 91 R N -1.712 118.883 120.500 0.158 0.000 2.582 91 R HA 0.244 4.584 4.340 -0.000 0.000 0.285 91 R C -0.507 175.932 176.300 0.231 0.000 0.940 91 R CA -0.129 56.095 56.100 0.207 0.000 1.072 91 R CB 1.391 31.782 30.300 0.152 0.000 1.527 91 R HN -0.087 nan 8.270 nan 0.000 0.538 92 S N 1.288 117.107 115.700 0.199 0.000 2.475 92 S HA 0.362 4.832 4.470 -0.000 0.000 0.281 92 S C -1.086 173.636 174.600 0.204 0.000 1.198 92 S CA -0.428 57.897 58.200 0.208 0.000 1.063 92 S CB 1.238 64.534 63.200 0.160 0.000 0.972 92 S HN 0.057 nan 8.310 nan 0.000 0.486 93 L N 4.228 125.577 121.223 0.210 0.000 2.341 93 L HA 0.527 4.867 4.340 -0.000 0.000 0.278 93 L C -0.310 176.568 176.870 0.013 0.000 1.005 93 L CA 0.023 54.906 54.840 0.072 0.000 0.818 93 L CB 1.761 43.825 42.059 0.008 0.000 1.259 93 L HN 0.531 nan 8.230 nan 0.000 0.418 94 T N 4.238 118.758 114.554 -0.056 0.000 2.767 94 T HA 0.614 4.964 4.350 -0.000 0.000 0.288 94 T C -0.488 174.115 174.700 -0.161 0.000 0.963 94 T CA -0.396 61.620 62.100 -0.142 0.000 1.019 94 T CB 1.111 69.906 68.868 -0.121 0.000 0.923 94 T HN 0.335 nan 8.240 nan 0.000 0.468 95 V N 3.162 122.995 119.914 -0.135 0.000 2.540 95 V HA 0.430 4.550 4.120 -0.000 0.000 0.302 95 V C 0.016 176.105 176.094 -0.010 0.000 1.035 95 V CA -0.962 61.285 62.300 -0.090 0.000 0.873 95 V CB 1.872 33.637 31.823 -0.097 0.000 0.992 95 V HN 0.878 nan 8.190 nan 0.000 0.428 96 E N 3.286 123.472 120.200 -0.024 0.000 2.156 96 E HA 0.644 4.994 4.350 -0.000 0.000 0.279 96 E C -1.601 175.025 176.600 0.043 0.000 0.965 96 E CA -0.401 56.008 56.400 0.015 0.000 0.789 96 E CB 1.818 31.505 29.700 -0.021 0.000 1.098 96 E HN 0.500 nan 8.360 nan 0.000 0.397 97 V N 3.239 123.216 119.914 0.106 0.000 2.531 97 V HA 0.297 4.417 4.120 -0.000 0.000 0.301 97 V C -0.093 176.048 176.094 0.079 0.000 1.034 97 V CA -0.756 61.608 62.300 0.107 0.000 0.865 97 V CB 1.765 33.694 31.823 0.176 0.000 0.995 97 V HN 0.628 nan 8.190 nan 0.000 0.424 101 A N 3.802 126.599 122.820 -0.037 0.000 2.288 101 A HA 0.896 5.216 4.320 -0.000 0.000 0.320 101 A C -0.401 177.258 177.584 0.124 0.000 1.217 101 A CA -0.450 51.619 52.037 0.054 0.000 0.840 101 A CB 0.925 19.975 19.000 0.084 0.000 1.179 101 A HN 0.820 nan 8.150 nan 0.000 0.504 102 E N 1.268 121.551 120.200 0.138 0.000 2.222 102 E HA 0.422 4.772 4.350 -0.000 0.000 0.267 102 E C -0.230 176.376 176.600 0.009 0.000 0.884 102 E CA -0.712 55.723 56.400 0.057 0.000 0.764 102 E CB 1.820 31.523 29.700 0.004 0.000 1.169 102 E HN 0.787 nan 8.360 nan 0.000 0.413 103 T N -0.043 114.383 114.554 -0.213 0.000 2.937 103 T HA 0.082 4.432 4.350 -0.000 0.000 0.316 103 T C 1.343 175.920 174.700 -0.205 0.000 1.079 103 T CA -0.148 61.709 62.100 -0.404 0.000 1.131 103 T CB 0.481 69.096 68.868 -0.421 0.000 1.000 103 T HN 0.416 nan 8.240 nan 0.000 0.549 104 I N 1.140 121.599 120.570 -0.185 0.000 2.202 104 I HA 0.037 4.207 4.170 -0.000 0.000 0.242 104 I C 1.067 177.134 176.117 -0.083 0.000 1.091 104 I CA 1.034 62.284 61.300 -0.083 0.000 1.368 104 I CB -0.132 37.854 38.000 -0.024 0.000 1.058 104 I HN 0.619 nan 8.210 nan 0.000 0.410 105 I N 1.053 121.568 120.570 -0.091 0.000 2.322 105 I HA 0.220 4.389 4.170 -0.000 0.000 0.292 105 I C 1.116 177.183 176.117 -0.084 0.000 1.060 105 I CA 0.323 61.582 61.300 -0.068 0.000 1.309 105 I CB 0.772 38.746 38.000 -0.043 0.000 1.415 105 I HN 0.389 nan 8.210 nan 0.000 0.492 106 G N 5.105 113.862 108.800 -0.071 0.000 2.258 106 G HA2 -0.298 3.661 3.960 -0.000 0.000 0.233 106 G HA3 -0.298 3.661 3.960 -0.000 0.000 0.233 106 G C 0.816 175.671 174.900 -0.074 0.000 1.006 106 G CA 0.010 45.070 45.100 -0.067 0.000 0.620 106 G HN 0.630 nan 8.290 nan 0.000 0.511 107 R N 0.165 120.610 120.500 -0.091 0.000 3.336 107 R HA -0.163 4.177 4.340 -0.000 0.000 0.260 107 R C -0.110 176.146 176.300 -0.072 0.000 1.032 107 R CA 1.417 57.470 56.100 -0.079 0.000 0.693 107 R CB -1.522 28.742 30.300 -0.060 0.000 1.134 107 R HN 0.766 nan 8.270 nan 0.000 0.433 108 Q N 0.741 120.476 119.800 -0.110 0.000 2.257 108 Q HA 0.211 4.551 4.340 -0.000 0.000 0.255 108 Q C -0.337 175.620 176.000 -0.070 0.000 0.920 108 Q CA -0.523 55.237 55.803 -0.072 0.000 0.927 108 Q CB 1.321 30.026 28.738 -0.055 0.000 1.229 108 Q HN 0.209 nan 8.270 nan 0.000 0.433 109 Q N 1.988 121.800 119.800 0.020 0.000 2.286 109 Q HA 0.064 4.404 4.340 -0.000 0.000 0.267 109 Q C 0.070 176.184 176.000 0.190 0.000 1.028 109 Q CA 0.313 56.153 55.803 0.060 0.000 0.901 109 Q CB 0.691 29.451 28.738 0.038 0.000 1.183 109 Q HN 0.694 nan 8.270 nan 0.000 0.392 110 H N 0.446 119.543 119.070 0.046 0.000 2.681 110 H HA 0.064 4.620 4.556 -0.000 0.000 0.268 110 H C 0.464 175.763 175.328 -0.050 0.000 0.967 110 H CA 0.506 56.563 56.048 0.015 0.000 1.233 110 H CB 1.239 31.042 29.762 0.068 0.000 1.445 110 H HN 0.688 nan 8.280 nan 0.000 0.494 111 T N -2.756 111.843 114.554 0.075 0.000 2.887 111 T HA 0.399 4.749 4.350 -0.000 0.000 0.292 111 T C -0.632 174.050 174.700 -0.031 0.000 1.087 111 T CA -0.830 61.266 62.100 -0.007 0.000 1.009 111 T CB 2.219 71.081 68.868 -0.010 0.000 1.203 111 T HN 0.127 nan 8.240 nan 0.000 0.518 112 C N 2.520 121.779 119.300 -0.068 0.000 2.996 112 C HA 0.453 4.913 4.460 -0.000 0.000 0.221 112 C C 0.001 174.922 174.990 -0.114 0.000 1.122 112 C CA -0.240 58.729 59.018 -0.082 0.000 1.040 112 C CB -1.501 26.207 27.740 -0.052 0.000 1.804 112 C HN 1.044 nan 8.230 nan 0.000 0.659 113 T N 2.741 117.189 114.554 -0.176 0.000 2.884 113 T HA 0.334 4.684 4.350 -0.000 0.000 0.298 113 T C -0.065 174.540 174.700 -0.159 0.000 0.998 113 T CA 0.231 62.189 62.100 -0.237 0.000 1.124 113 T CB 0.727 69.314 68.868 -0.468 0.000 0.931 113 T HN 0.719 nan 8.240 nan 0.000 0.531 114 R N 1.443 121.871 120.500 -0.120 0.000 2.514 114 R HA 0.658 4.998 4.340 -0.000 0.000 0.301 114 R C -0.407 175.872 176.300 -0.035 0.000 0.962 114 R CA -0.601 55.465 56.100 -0.056 0.000 0.882 114 R CB 1.204 31.477 30.300 -0.046 0.000 1.143 114 R HN 0.803 nan 8.270 nan 0.000 0.452 115 G N 1.734 110.556 108.800 0.038 0.000 2.574 115 G HA2 0.584 4.544 3.960 -0.000 0.000 0.299 115 G HA3 0.584 4.544 3.960 -0.000 0.000 0.299 115 G C -1.472 173.452 174.900 0.039 0.000 1.298 115 G CA -0.460 44.660 45.100 0.032 0.000 0.952 115 G HN 0.417 nan 8.290 nan 0.000 0.477 116 I N 0.872 121.360 120.570 -0.137 0.000 2.418 116 I HA 0.563 4.733 4.170 -0.000 0.000 0.287 116 I C -1.137 174.789 176.117 -0.319 0.000 1.008 116 I CA -0.917 60.303 61.300 -0.133 0.000 1.104 116 I CB 0.615 38.529 38.000 -0.143 0.000 1.264 116 I HN 0.470 nan 8.210 nan 0.000 0.438 117 F N 4.472 124.308 119.950 -0.191 0.000 2.482 117 F HA 0.610 5.137 4.527 -0.000 0.000 0.331 117 F C 0.836 176.482 175.800 -0.257 0.000 1.115 117 F CA -0.480 57.441 58.000 -0.131 0.000 0.955 117 F CB 1.207 40.181 39.000 -0.043 0.000 1.136 117 F HN 0.480 nan 8.300 nan 0.000 0.452 121 A N 5.243 128.002 122.820 -0.102 0.000 2.366 121 A HA 0.814 5.134 4.320 -0.000 0.000 0.272 121 A C -0.368 177.012 177.584 -0.339 0.000 1.135 121 A CA -0.231 51.420 52.037 -0.644 0.000 0.804 121 A CB 0.219 18.853 19.000 -0.610 0.000 1.064 121 A HN 0.665 nan 8.150 nan 0.000 0.499 122 I N 5.066 125.422 120.570 -0.357 0.000 2.503 122 I HA 0.241 4.411 4.170 -0.000 0.000 0.277 122 I C -2.351 173.607 176.117 -0.265 0.000 1.078 122 I CA -2.016 59.158 61.300 -0.209 0.000 1.184 122 I CB 0.536 38.474 38.000 -0.102 0.000 1.353 122 I HN 0.415 nan 8.210 nan 0.000 0.490 123 P HA 0.344 nan 4.420 nan 0.000 0.275 123 P C -0.110 177.093 177.300 -0.162 0.000 1.227 123 P CA 0.326 63.226 63.100 -0.334 0.000 0.781 123 P CB 1.151 32.623 31.700 -0.380 0.000 0.906 124 E N 0.363 120.482 120.200 -0.134 0.000 2.264 124 E HA 0.707 5.057 4.350 -0.000 0.000 0.260 124 E C 0.352 176.923 176.600 -0.048 0.000 0.961 124 E CA -0.525 55.831 56.400 -0.072 0.000 0.834 124 E CB 1.159 30.823 29.700 -0.061 0.000 1.230 124 E HN 0.881 nan 8.360 nan 0.000 0.412 125 G N -1.959 106.825 108.800 -0.027 0.000 2.525 125 G HA2 0.374 4.333 3.960 -0.000 0.000 0.685 125 G HA3 0.374 4.333 3.960 -0.000 0.000 0.685 125 G C 0.779 175.676 174.900 -0.004 0.000 1.290 125 G CA 0.645 45.736 45.100 -0.014 0.000 0.915 125 G HN 1.452 nan 8.290 nan 0.000 0.548 126 E N -1.524 118.676 120.200 0.000 0.000 2.152 126 E HA 0.247 4.597 4.350 -0.000 0.000 0.192 126 E C 2.057 178.663 176.600 0.009 0.000 0.983 126 E CA 2.418 58.820 56.400 0.004 0.000 0.818 126 E CB -0.681 29.020 29.700 0.003 0.000 0.758 126 E HN 1.984 nan 8.360 nan 0.000 0.467 127 D N -0.650 119.759 120.400 0.016 0.000 2.388 127 D HA 0.626 5.265 4.640 -0.000 0.000 0.221 127 D C 1.800 178.126 176.300 0.044 0.000 1.133 127 D CA 0.771 54.787 54.000 0.025 0.000 0.831 127 D CB -0.219 40.596 40.800 0.025 0.000 0.962 127 D HN 0.611 nan 8.370 nan 0.000 0.502 128 A N 0.247 123.088 122.820 0.035 0.000 1.969 128 A HA 0.340 4.660 4.320 -0.000 0.000 0.218 128 A C 2.632 180.252 177.584 0.059 0.000 1.169 128 A CA 1.712 53.776 52.037 0.045 0.000 0.635 128 A CB -0.415 18.584 19.000 -0.001 0.000 0.810 128 A HN 0.964 nan 8.150 nan 0.000 0.445 129 A N -1.296 121.547 122.820 0.037 0.000 2.186 129 A HA 0.204 4.524 4.320 -0.000 0.000 0.219 129 A C 1.806 179.415 177.584 0.042 0.000 1.159 129 A CA 1.969 54.026 52.037 0.034 0.000 0.680 129 A CB -0.693 nan 19.000 nan 0.000 0.787 129 A HN 1.119 nan 8.150 nan 0.000 0.467 130 S N -1.919 113.814 115.700 0.054 0.000 2.952 130 S HA 0.445 4.915 4.470 -0.000 0.000 0.251 130 S C 0.021 174.643 174.600 0.037 0.000 1.021 130 S CA -0.605 57.616 58.200 0.034 0.000 1.067 130 S CB -0.203 63.004 63.200 0.012 0.000 1.002 130 S HN 0.409 nan 8.310 nan 0.000 0.574 131 Y N 2.443 122.731 120.300 -0.020 0.000 2.442 131 Y HA 0.463 5.013 4.550 0.000 0.000 0.330 131 Y C 0.159 176.050 175.900 -0.015 0.000 1.129 131 Y CA -0.251 57.833 58.100 -0.026 0.000 1.365 131 Y CB 0.961 39.395 38.460 -0.044 0.000 1.233 131 Y HN 0.351 nan 8.280 nan 0.000 0.529 132 V N 5.422 124.774 119.914 -0.937 0.000 3.074 132 V HA 0.627 4.747 4.120 -0.000 0.000 0.314 132 V C -0.983 174.520 176.094 -0.984 0.000 1.117 132 V CA -1.412 60.467 62.300 -0.703 0.000 1.014 132 V CB 1.750 33.404 31.823 -0.282 0.000 1.057 132 V HN 0.797 nan 8.190 nan 0.000 0.438 133 L N 2.980 124.048 121.223 -0.258 0.000 2.395 133 L HA 0.508 4.848 4.340 -0.000 0.000 0.269 133 L C -2.011 174.846 176.870 -0.021 0.000 1.133 133 L CA -1.576 53.276 54.840 0.021 0.000 0.812 133 L CB 0.321 42.598 42.059 0.363 0.000 1.125 133 L HN 0.536 nan 8.230 nan 0.000 0.452 134 P HA -0.005 nan 4.420 nan 0.000 0.271 134 P C -0.557 176.819 177.300 0.127 0.000 1.218 134 P CA -0.424 62.640 63.100 -0.061 0.000 0.780 134 P CB 0.478 32.015 31.700 -0.271 0.000 0.901 135 E N 1.328 121.571 120.200 0.072 0.000 2.694 135 E HA -0.070 4.280 4.350 -0.000 0.000 0.250 135 E C -0.338 176.379 176.600 0.194 0.000 0.963 135 E CA -0.321 56.139 56.400 0.100 0.000 0.949 135 E CB 0.053 29.776 29.700 0.038 0.000 0.911 135 E HN 0.228 nan 8.360 nan 0.000 0.500 136 L N 6.464 127.815 121.223 0.214 0.000 2.367 136 L HA 0.253 4.593 4.340 -0.000 0.000 0.275 136 L C -0.719 176.169 176.870 0.030 0.000 1.129 136 L CA -0.047 54.891 54.840 0.164 0.000 0.839 136 L CB 0.914 42.948 42.059 -0.042 0.000 1.133 136 L HN 0.415 nan 8.230 nan 0.000 0.453 137 L N 0.918 122.126 121.223 -0.026 0.000 2.283 137 L HA 0.742 5.082 4.340 -0.000 0.000 0.259 137 L C 0.396 177.167 176.870 -0.166 0.000 1.027 137 L CA -0.856 53.899 54.840 -0.143 0.000 0.828 137 L CB 0.445 42.347 42.059 -0.262 0.000 1.380 137 L HN 0.681 nan 8.230 nan 0.000 0.425 138 T N 0.575 115.036 114.554 -0.155 0.000 2.902 138 T HA 0.422 4.772 4.350 -0.000 0.000 0.301 138 T C 0.648 175.326 174.700 -0.038 0.000 1.012 138 T CA 0.732 62.784 62.100 -0.081 0.000 1.151 138 T CB 0.176 69.016 68.868 -0.047 0.000 0.946 138 T HN 1.317 nan 8.240 nan 0.000 0.542 139 E N 1.865 122.072 120.200 0.013 0.000 2.465 139 E HA 0.422 4.772 4.350 -0.000 0.000 0.260 139 E C 0.460 177.115 176.600 0.092 0.000 0.980 139 E CA -0.040 56.405 56.400 0.074 0.000 0.927 139 E CB -0.550 29.171 29.700 0.035 0.000 0.934 139 E HN 0.885 nan 8.360 nan 0.000 0.459 140 E N 1.259 121.547 120.200 0.146 0.000 2.373 140 E HA 0.522 4.871 4.350 -0.000 0.000 0.267 140 E C 0.815 177.441 176.600 0.044 0.000 1.032 140 E CA -0.021 56.436 56.400 0.095 0.000 0.889 140 E CB 0.180 29.928 29.700 0.080 0.000 0.984 140 E HN 1.335 nan 8.360 nan 0.000 0.425 141 T N 3.667 118.239 114.554 0.030 0.000 2.754 141 T HA 0.475 4.825 4.350 -0.000 0.000 0.282 141 T C -1.607 173.098 174.700 0.009 0.000 0.923 141 T CA -0.996 61.114 62.100 0.016 0.000 1.164 141 T CB -0.624 68.251 68.868 0.011 0.000 0.873 141 T HN 0.382 nan 8.240 nan 0.000 0.537 142 P HA 0.486 nan 4.420 nan 0.000 0.293 142 P C -0.193 177.106 177.300 -0.003 0.000 1.300 142 P CA -0.389 62.710 63.100 -0.002 0.000 0.792 142 P CB 0.170 31.867 31.700 -0.005 0.000 0.925 143 D N 4.175 124.572 120.400 -0.005 0.000 2.554 143 D HA 0.122 4.762 4.640 -0.000 0.000 0.251 143 D C -1.725 174.573 176.300 -0.003 0.000 1.213 143 D CA -0.779 53.219 54.000 -0.004 0.000 0.900 143 D CB -1.118 39.678 40.800 -0.006 0.000 1.135 143 D HN 0.290 nan 8.370 nan 0.000 0.522 144 P HA 0.466 nan 4.420 nan 0.000 0.267 144 P C 0.145 177.448 177.300 0.005 0.000 1.200 144 P CA 0.067 63.169 63.100 0.004 0.000 0.772 144 P CB 1.013 32.717 31.700 0.007 0.000 0.855 145 S N 0.207 115.913 115.700 0.009 0.000 2.651 145 S HA 0.527 4.997 4.470 -0.000 0.000 0.291 145 S C 1.106 175.720 174.600 0.024 0.000 1.141 145 S CA -0.078 58.127 58.200 0.009 0.000 1.027 145 S CB 0.266 63.473 63.200 0.012 0.000 1.043 145 S HN 0.485 nan 8.310 nan 0.000 0.530 146 D N -0.034 120.383 120.400 0.029 0.000 2.355 146 D HA 0.538 5.178 4.640 -0.000 0.000 0.218 146 D C 0.753 177.106 176.300 0.087 0.000 1.004 146 D CA 0.698 54.736 54.000 0.062 0.000 0.880 146 D CB -0.238 40.608 40.800 0.078 0.000 0.911 146 D HN 1.044 nan 8.370 nan 0.000 0.528 147 A N 0.416 123.278 122.820 0.071 0.000 2.362 147 A HA 0.556 4.876 4.320 -0.000 0.000 0.276 147 A C 0.491 178.134 177.584 0.099 0.000 1.153 147 A CA -0.230 51.875 52.037 0.113 0.000 0.813 147 A CB 0.694 19.748 19.000 0.090 0.000 1.081 147 A HN 0.377 nan 8.150 nan 0.000 0.507 148 V N 3.831 123.810 119.914 0.108 0.000 2.540 148 V HA 0.234 4.354 4.120 -0.000 0.000 0.297 148 V C 0.862 177.023 176.094 0.111 0.000 1.024 148 V CA 0.543 62.898 62.300 0.092 0.000 1.105 148 V CB 0.273 32.141 31.823 0.076 0.000 0.938 148 V HN 1.004 nan 8.190 nan 0.000 0.482 152 E N 0.461 120.596 120.200 -0.107 0.000 2.401 152 E HA 0.701 5.051 4.350 -0.000 0.000 0.280 152 E C -1.717 174.715 176.600 -0.280 0.000 1.039 152 E CA -0.461 55.831 56.400 -0.179 0.000 0.814 152 E CB 1.923 31.459 29.700 -0.273 0.000 1.275 152 E HN 0.977 nan 8.360 nan 0.000 0.448 153 I N 1.414 121.765 120.570 -0.365 0.000 2.612 153 I HA 0.310 4.480 4.170 -0.000 0.000 0.295 153 I C -0.063 175.655 176.117 -0.665 0.000 1.011 153 I CA -1.053 59.965 61.300 -0.471 0.000 1.326 153 I CB 1.483 39.170 38.000 -0.522 0.000 1.427 153 I HN 0.255 nan 8.210 nan 0.000 0.537 154 V N 5.911 125.556 119.914 -0.450 0.000 2.427 154 V HA 0.147 4.266 4.120 -0.000 0.000 0.268 154 V C -0.170 175.721 176.094 -0.338 0.000 1.046 154 V CA -0.089 62.016 62.300 -0.325 0.000 0.970 154 V CB -0.110 31.618 31.823 -0.159 0.000 1.001 154 V HN 0.301 nan 8.190 nan 0.000 0.476 155 F N 6.615 126.550 119.950 -0.024 0.000 2.377 155 F HA 0.405 4.932 4.527 -0.000 0.000 0.328 155 F C -1.002 174.792 175.800 -0.009 0.000 1.094 155 F CA -2.182 55.807 58.000 -0.018 0.000 1.093 155 F CB 0.675 39.667 39.000 -0.015 0.000 1.214 155 F HN 0.337 nan 8.300 nan 0.000 0.518 156 P HA -0.193 nan 4.420 nan 0.000 0.216 156 P C 0.921 178.293 177.300 0.120 0.000 1.154 156 P CA 1.583 64.747 63.100 0.107 0.000 0.865 156 P CB 0.211 31.961 31.700 0.084 0.000 0.789 157 D N -0.981 119.504 120.400 0.142 0.000 2.263 157 D HA -0.140 4.500 4.640 -0.000 0.000 0.208 157 D C 1.737 178.163 176.300 0.210 0.000 0.971 157 D CA 0.981 55.062 54.000 0.135 0.000 0.867 157 D CB -0.433 40.408 40.800 0.067 0.000 0.929 157 D HN 0.378 nan 8.370 nan 0.000 0.492 158 Q N -0.450 119.484 119.800 0.224 0.000 2.403 158 Q HA 0.283 4.623 4.340 -0.000 0.000 0.203 158 Q C 0.196 176.312 176.000 0.193 0.000 0.932 158 Q CA 0.048 56.013 55.803 0.269 0.000 0.945 158 Q CB 0.803 29.668 28.738 0.213 0.000 1.045 158 Q HN 0.081 nan 8.270 nan 0.000 0.511 159 A N 1.675 124.518 122.820 0.038 0.000 2.337 159 A HA 0.488 4.807 4.320 -0.000 0.000 0.331 159 A C -0.404 176.948 177.584 -0.387 0.000 1.137 159 A CA -0.917 50.960 52.037 -0.266 0.000 0.807 159 A CB 0.730 19.637 19.000 -0.155 0.000 1.250 159 A HN 0.303 nan 8.150 nan 0.000 0.468 160 N N -0.128 118.122 118.700 -0.751 0.000 2.364 160 N HA 0.183 4.923 4.740 -0.000 0.000 0.264 160 N C 0.938 176.345 175.510 -0.172 0.000 1.263 160 N CA 0.139 52.937 53.050 -0.422 0.000 0.959 160 N CB 0.344 38.530 38.487 -0.501 0.000 1.204 160 N HN 0.558 nan 8.380 nan 0.000 0.550 161 S N -2.220 113.436 115.700 -0.073 0.000 2.474 161 S HA -0.049 4.421 4.470 -0.000 0.000 0.235 161 S C 1.479 176.046 174.600 -0.055 0.000 0.997 161 S CA 0.358 58.534 58.200 -0.039 0.000 0.949 161 S CB -0.858 62.338 63.200 -0.007 0.000 0.766 161 S HN 0.765 nan 8.310 nan 0.000 0.517 162 A N 0.707 123.477 122.820 -0.083 0.000 2.238 162 A HA 0.562 4.882 4.320 -0.000 0.000 0.208 162 A C 1.669 179.200 177.584 -0.089 0.000 1.177 162 A CA 0.384 52.375 52.037 -0.076 0.000 0.804 162 A CB -1.233 17.719 19.000 -0.080 0.000 0.823 162 A HN 1.527 nan 8.150 nan 0.000 0.482 163 G N -0.760 107.976 108.800 -0.107 0.000 2.147 163 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.244 163 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.244 163 G C 0.282 175.103 174.900 -0.131 0.000 1.005 163 G CA 0.518 45.558 45.100 -0.101 0.000 0.713 163 G HN 0.644 nan 8.290 nan 0.000 0.515 167 G N 0.905 109.672 108.800 -0.055 0.000 2.443 167 G HA2 0.010 3.970 3.960 -0.000 0.000 0.219 167 G HA3 0.010 3.970 3.960 -0.000 0.000 0.219 167 G C 1.609 176.557 174.900 0.080 0.000 1.131 167 G CA 0.814 45.725 45.100 -0.315 0.000 0.775 167 G HN 0.999 nan 8.290 nan 0.000 0.547 168 G N 0.311 109.192 108.800 0.135 0.000 2.448 168 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.219 168 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.219 168 G C 1.546 176.552 174.900 0.177 0.000 1.127 168 G CA 1.141 46.336 45.100 0.159 0.000 0.766 168 G HN 0.507 nan 8.290 nan 0.000 0.552 169 E N 0.014 120.332 120.200 0.197 0.000 2.250 169 E HA 0.298 4.647 4.350 -0.000 0.000 0.192 169 E C 2.616 179.345 176.600 0.215 0.000 0.986 169 E CA 0.762 57.279 56.400 0.196 0.000 0.849 169 E CB -0.125 29.711 29.700 0.228 0.000 0.797 169 E HN 0.270 nan 8.360 nan 0.000 0.482 170 A N 0.352 123.307 122.820 0.225 0.000 1.969 170 A HA -0.088 4.232 4.320 -0.000 0.000 0.218 170 A C 2.103 179.901 177.584 0.356 0.000 1.169 170 A CA 0.870 53.082 52.037 0.292 0.000 0.635 170 A CB -0.457 18.744 19.000 0.334 0.000 0.810 170 A HN 0.296 nan 8.150 nan 0.000 0.445 171 I N -0.340 120.447 120.570 0.363 0.000 2.252 171 I HA -0.249 3.921 4.170 -0.000 0.000 0.245 171 I C 2.918 179.172 176.117 0.228 0.000 1.102 171 I CA 1.005 62.510 61.300 0.341 0.000 1.385 171 I CB -0.181 38.024 38.000 0.343 0.000 1.064 171 I HN 0.351 nan 8.210 nan 0.000 0.414 172 A N -0.101 122.836 122.820 0.195 0.000 1.930 172 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 172 A C 1.369 179.021 177.584 0.112 0.000 1.175 172 A CA 0.857 52.965 52.037 0.119 0.000 0.627 172 A CB -0.687 18.385 19.000 0.120 0.000 0.815 172 A HN 0.387 nan 8.150 nan 0.000 0.443 176 K N 1.811 122.082 120.400 -0.215 0.000 2.049 176 K HA -0.210 4.110 4.320 -0.000 0.000 0.219 176 K C 2.331 178.840 176.600 -0.150 0.000 1.056 176 K CA 2.166 58.359 56.287 -0.156 0.000 0.946 176 K CB -0.443 31.940 32.500 -0.195 0.000 0.723 176 K HN 0.349 nan 8.250 nan 0.000 0.453 177 A N 0.538 123.181 122.820 -0.296 0.000 1.940 177 A HA -0.121 4.199 4.320 -0.000 0.000 0.219 177 A C 2.270 179.793 177.584 -0.102 0.000 1.176 177 A CA 2.015 53.936 52.037 -0.194 0.000 0.631 177 A CB -0.706 18.167 19.000 -0.212 0.000 0.814 177 A HN 0.551 nan 8.150 nan 0.000 0.446 178 A N -1.244 121.471 122.820 -0.175 0.000 1.930 178 A HA -0.000 4.319 4.320 -0.000 0.000 0.217 178 A C 2.013 179.569 177.584 -0.048 0.000 1.175 178 A CA 1.494 53.451 52.037 -0.132 0.000 0.627 178 A CB -0.673 18.146 19.000 -0.301 0.000 0.815 178 A HN 0.697 nan 8.150 nan 0.000 0.443 179 F N 0.731 120.593 119.950 -0.146 0.000 2.134 179 F HA -0.152 4.375 4.527 -0.000 0.000 0.299 179 F C 2.174 177.941 175.800 -0.055 0.000 1.097 179 F CA 1.872 59.828 58.000 -0.073 0.000 1.264 179 F CB -0.387 38.583 39.000 -0.050 0.000 1.001 179 F HN 0.033 nan 8.300 nan 0.000 0.479 180 V N 0.825 120.858 119.914 0.198 0.000 2.220 180 V HA -0.340 3.779 4.120 -0.000 0.000 0.246 180 V C 2.803 178.884 176.094 -0.023 0.000 1.049 180 V CA 2.131 64.495 62.300 0.106 0.000 1.003 180 V CB -1.661 30.221 31.823 0.098 0.000 0.634 180 V HN 0.493 nan 8.190 nan 0.000 0.444 181 A N -0.051 122.764 122.820 -0.009 0.000 1.873 181 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 181 A C 2.445 180.020 177.584 -0.015 0.000 1.193 181 A CA 2.809 54.848 52.037 0.004 0.000 0.629 181 A CB -1.133 17.875 19.000 0.013 0.000 0.826 181 A HN 0.667 nan 8.150 nan 0.000 0.447 182 A N -0.857 121.914 122.820 -0.082 0.000 1.873 182 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 182 A C 2.560 180.083 177.584 -0.102 0.000 1.193 182 A CA 2.740 54.718 52.037 -0.098 0.000 0.629 182 A CB -1.179 17.729 19.000 -0.154 0.000 0.826 182 A HN 0.715 nan 8.150 nan 0.000 0.447 183 S N -1.009 114.525 115.700 -0.276 0.000 2.368 183 S HA -0.157 4.313 4.470 -0.000 0.000 0.224 183 S C 2.173 176.696 174.600 -0.129 0.000 1.029 183 S CA 1.283 59.299 58.200 -0.306 0.000 0.988 183 S CB -0.364 62.475 63.200 -0.601 0.000 0.838 183 S HN 0.579 nan 8.310 nan 0.000 0.462 184 R N -0.924 119.530 120.500 -0.077 0.000 2.103 184 R HA -0.140 4.200 4.340 -0.000 0.000 0.242 184 R C 2.236 178.542 176.300 0.010 0.000 1.142 184 R CA 1.979 58.067 56.100 -0.019 0.000 0.960 184 R CB -0.629 29.678 30.300 0.012 0.000 0.858 184 R HN 0.600 nan 8.270 nan 0.000 0.439 185 Y N 0.735 120.996 120.300 -0.065 0.000 2.145 185 Y HA -0.294 4.256 4.550 -0.000 0.000 0.286 185 Y C 2.536 178.407 175.900 -0.047 0.000 1.145 185 Y CA 1.716 59.789 58.100 -0.044 0.000 1.148 185 Y CB -0.199 38.240 38.460 -0.036 0.000 0.981 185 Y HN 0.295 nan 8.280 nan 0.000 0.507 186 C N -1.385 117.960 119.300 0.076 0.000 2.673 186 C HA 0.545 5.005 4.460 -0.000 0.000 0.264 186 C C 1.997 176.951 174.990 -0.060 0.000 1.304 186 C CA 0.225 59.246 59.018 0.006 0.000 1.727 186 C CB -0.496 27.288 27.740 0.074 0.000 1.932 186 C HN 0.889 nan 8.230 nan 0.000 0.563 187 G N 0.932 109.690 108.800 -0.070 0.000 2.148 187 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.254 187 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.254 187 G C -0.144 174.719 174.900 -0.062 0.000 0.981 187 G CA 0.741 45.798 45.100 -0.072 0.000 0.670 187 G HN 0.731 nan 8.290 nan 0.000 0.528 188 K N -1.180 119.183 120.400 -0.062 0.000 2.433 188 K HA 0.705 5.025 4.320 -0.000 0.000 0.252 188 K C -0.284 176.277 176.600 -0.065 0.000 1.015 188 K CA -1.327 54.933 56.287 -0.046 0.000 0.860 188 K CB 1.782 34.267 32.500 -0.024 0.000 1.359 188 K HN 0.109 nan 8.250 nan 0.000 0.452 189 L N 2.123 123.340 121.223 -0.011 0.000 2.490 189 L HA 0.138 4.478 4.340 -0.000 0.000 0.274 189 L C -0.653 176.212 176.870 -0.009 0.000 1.201 189 L CA 0.275 55.138 54.840 0.038 0.000 0.869 189 L CB 0.713 42.852 42.059 0.134 0.000 1.123 189 L HN 0.442 nan 8.230 nan 0.000 0.484 190 V N 3.774 123.645 119.914 -0.071 0.000 3.001 190 V HA 0.919 5.038 4.120 -0.000 0.000 0.314 190 V C -0.632 175.551 176.094 0.148 0.000 1.099 190 V CA -0.420 61.849 62.300 -0.052 0.000 0.989 190 V CB 1.805 33.492 31.823 -0.227 0.000 1.040 190 V HN 0.857 nan 8.190 nan 0.000 0.434 191 V N 0.887 120.876 119.914 0.124 0.000 2.789 191 V HA 0.731 4.851 4.120 -0.000 0.000 0.311 191 V C -0.446 175.723 176.094 0.124 0.000 1.073 191 V CA -0.957 61.444 62.300 0.168 0.000 0.921 191 V CB 1.485 33.384 31.823 0.128 0.000 1.009 191 V HN 1.284 nan 8.190 nan 0.000 0.426 192 L N 4.257 125.563 121.223 0.138 0.000 2.462 192 L HA 0.619 4.959 4.340 -0.000 0.000 0.272 192 L C 1.026 177.955 176.870 0.098 0.000 1.166 192 L CA 1.437 56.348 54.840 0.119 0.000 0.880 192 L CB 0.951 43.080 42.059 0.118 0.000 1.142 192 L HN 1.013 nan 8.230 nan 0.000 0.473 193 A N 3.290 126.166 122.820 0.093 0.000 2.013 193 A HA 0.450 4.770 4.320 -0.000 0.000 0.204 193 A C 0.600 178.228 177.584 0.072 0.000 1.262 193 A CA 0.766 52.845 52.037 0.070 0.000 0.800 193 A CB -0.092 18.940 19.000 0.053 0.000 0.909 193 A HN 0.841 nan 8.150 nan 0.000 0.472 194 S N -1.110 114.646 115.700 0.093 0.000 2.567 194 S HA 0.603 5.073 4.470 -0.000 0.000 0.270 194 S C -0.767 173.901 174.600 0.113 0.000 1.152 194 S CA 0.103 58.352 58.200 0.083 0.000 0.835 194 S CB 1.197 64.421 63.200 0.040 0.000 1.115 194 S HN 1.164 nan 8.310 nan 0.000 0.459 195 S N 0.377 116.118 115.700 0.068 0.000 2.536 195 S HA 0.761 5.231 4.470 -0.000 0.000 0.287 195 S C -0.924 173.605 174.600 -0.118 0.000 1.101 195 S CA -0.805 57.367 58.200 -0.048 0.000 0.950 195 S CB 1.523 64.754 63.200 0.052 0.000 1.056 195 S HN 0.692 nan 8.310 nan 0.000 0.481 196 E N 1.289 121.361 120.200 -0.212 0.000 2.351 196 E HA 0.254 4.604 4.350 -0.000 0.000 0.255 196 E C 0.261 176.774 176.600 -0.145 0.000 1.188 196 E CA -0.796 55.515 56.400 -0.148 0.000 0.940 196 E CB 0.451 30.068 29.700 -0.140 0.000 1.094 196 E HN 0.699 nan 8.360 nan 0.000 0.474 197 R N 1.016 121.455 120.500 -0.102 0.000 2.523 197 R HA -0.007 4.332 4.340 -0.000 0.000 0.281 197 R C -0.395 175.830 176.300 -0.126 0.000 0.969 197 R CA 0.508 56.556 56.100 -0.086 0.000 1.093 197 R CB -0.121 30.139 30.300 -0.066 0.000 0.917 197 R HN 0.361 nan 8.270 nan 0.000 0.408 198 I N 4.386 124.875 120.570 -0.136 0.000 2.418 198 I HA 0.199 4.369 4.170 -0.000 0.000 0.287 198 I C -0.651 175.319 176.117 -0.246 0.000 1.008 198 I CA -0.700 60.457 61.300 -0.239 0.000 1.104 198 I CB 1.985 39.805 38.000 -0.299 0.000 1.264 198 I HN 0.504 nan 8.210 nan 0.000 0.438 199 D N 6.212 126.455 120.400 -0.262 0.000 2.192 199 D HA 0.389 5.029 4.640 -0.000 0.000 0.246 199 D C -0.892 175.242 176.300 -0.277 0.000 1.042 199 D CA -0.120 53.780 54.000 -0.167 0.000 0.847 199 D CB 2.092 42.845 40.800 -0.079 0.000 1.186 199 D HN 0.112 nan 8.370 nan 0.000 0.461 200 F N 0.791 120.737 119.950 -0.008 0.000 2.415 200 F HA 0.346 4.873 4.527 0.000 0.000 0.348 200 F C 1.212 177.002 175.800 -0.017 0.000 1.119 200 F CA -0.632 57.363 58.000 -0.008 0.000 1.069 200 F CB 1.833 40.837 39.000 0.006 0.000 1.124 200 F HN 0.443 nan 8.300 nan 0.000 0.472 201 A N 4.324 127.225 122.820 0.135 0.000 1.903 201 A HA 0.138 4.458 4.320 -0.000 0.000 0.213 201 A C 0.889 178.505 177.584 0.053 0.000 1.185 201 A CA 0.637 52.711 52.037 0.061 0.000 0.628 201 A CB 0.015 19.024 19.000 0.014 0.000 0.830 201 A HN 0.770 nan 8.150 nan 0.000 0.446 202 R N -2.392 118.153 120.500 0.075 0.000 2.817 202 R HA 0.749 5.089 4.340 -0.000 0.000 0.268 202 R C -0.714 175.613 176.300 0.045 0.000 1.027 202 R CA -0.277 55.838 56.100 0.026 0.000 0.928 202 R CB 1.168 31.439 30.300 -0.048 0.000 1.228 202 R HN 0.159 nan 8.270 nan 0.000 0.469 203 A N 1.616 124.430 122.820 -0.011 0.000 2.316 203 A HA 0.541 4.861 4.320 -0.000 0.000 0.284 203 A C -0.189 177.383 177.584 -0.021 0.000 1.115 203 A CA -0.883 51.124 52.037 -0.050 0.000 0.812 203 A CB 0.318 19.267 19.000 -0.085 0.000 1.064 203 A HN 0.595 nan 8.150 nan 0.000 0.489 204 I N 1.478 122.028 120.570 -0.033 0.000 2.353 204 I HA 0.243 4.413 4.170 -0.000 0.000 0.293 204 I C 0.363 176.453 176.117 -0.045 0.000 0.992 204 I CA 0.058 61.353 61.300 -0.009 0.000 1.268 204 I CB 1.375 39.379 38.000 0.006 0.000 1.387 204 I HN 0.731 nan 8.210 nan 0.000 0.478 205 E N 3.565 123.749 120.200 -0.027 0.000 2.227 205 E HA 0.191 4.541 4.350 -0.000 0.000 0.268 205 E C 0.765 177.337 176.600 -0.047 0.000 0.990 205 E CA -0.682 55.693 56.400 -0.042 0.000 0.856 205 E CB 2.017 31.703 29.700 -0.024 0.000 1.159 205 E HN 0.489 nan 8.360 nan 0.000 0.401 206 I N 1.677 122.215 120.570 -0.054 0.000 2.248 206 I HA -0.132 4.038 4.170 -0.000 0.000 0.248 206 I C 1.586 177.677 176.117 -0.044 0.000 1.107 206 I CA 1.740 63.009 61.300 -0.052 0.000 1.373 206 I CB -0.359 37.616 38.000 -0.042 0.000 1.055 206 I HN 0.628 nan 8.210 nan 0.000 0.418 207 G N 0.933 109.717 108.800 -0.026 0.000 3.332 207 G HA2 0.084 4.044 3.960 -0.000 0.000 0.242 207 G HA3 0.084 4.044 3.960 -0.000 0.000 0.242 207 G C 0.214 175.106 174.900 -0.013 0.000 1.276 207 G CA -0.159 44.934 45.100 -0.012 0.000 0.988 207 G HN 0.453 nan 8.290 nan 0.000 0.517 208 E N -0.530 119.650 120.200 -0.034 0.000 2.336 208 E HA 0.508 4.858 4.350 -0.000 0.000 0.267 208 E C -0.498 176.063 176.600 -0.064 0.000 0.906 208 E CA -1.001 55.380 56.400 -0.030 0.000 0.781 208 E CB 2.361 32.056 29.700 -0.009 0.000 1.261 208 E HN 0.266 nan 8.360 nan 0.000 0.436 209 I N -1.168 119.371 120.570 -0.051 0.000 2.498 209 I HA 0.470 4.640 4.170 -0.000 0.000 0.301 209 I C 0.080 176.165 176.117 -0.054 0.000 0.984 209 I CA -1.136 60.115 61.300 -0.082 0.000 1.204 209 I CB 1.123 39.084 38.000 -0.064 0.000 1.362 209 I HN 0.203 nan 8.210 nan 0.000 0.471 210 V N 1.756 121.597 119.914 -0.122 0.000 2.686 210 V HA 0.544 4.664 4.120 -0.000 0.000 0.295 210 V C -0.212 175.899 176.094 0.029 0.000 1.057 210 V CA -0.433 61.831 62.300 -0.060 0.000 1.012 210 V CB 1.336 33.030 31.823 -0.214 0.000 1.006 210 V HN 1.002 nan 8.190 nan 0.000 0.477 211 E N 2.339 122.672 120.200 0.222 0.000 2.244 211 E HA 0.683 5.033 4.350 -0.000 0.000 0.260 211 E C -0.675 176.219 176.600 0.490 0.000 0.884 211 E CA -0.730 55.865 56.400 0.325 0.000 0.777 211 E CB 1.653 31.499 29.700 0.243 0.000 1.197 211 E HN 1.193 nan 8.360 nan 0.000 0.416 212 A N 4.530 127.654 122.820 0.506 0.000 2.305 212 A HA 0.466 4.786 4.320 -0.000 0.000 0.322 212 A C -0.633 177.133 177.584 0.303 0.000 1.187 212 A CA -0.559 51.704 52.037 0.378 0.000 0.825 212 A CB 1.020 20.153 19.000 0.222 0.000 1.164 212 A HN 0.674 nan 8.150 nan 0.000 0.498 213 Q N 0.498 120.479 119.800 0.302 0.000 2.330 213 Q HA 0.627 4.967 4.340 -0.000 0.000 0.269 213 Q C -0.888 175.225 176.000 0.188 0.000 1.022 213 Q CA -0.572 55.402 55.803 0.285 0.000 0.796 213 Q CB 2.350 31.361 28.738 0.455 0.000 1.271 213 Q HN 0.886 nan 8.270 nan 0.000 0.450 214 A N 2.584 125.498 122.820 0.156 0.000 2.422 214 A HA 0.769 5.089 4.320 -0.000 0.000 0.302 214 A C -1.498 176.170 177.584 0.140 0.000 1.041 214 A CA -0.604 51.488 52.037 0.092 0.000 0.708 214 A CB 0.946 19.962 19.000 0.027 0.000 1.257 214 A HN 0.936 nan 8.150 nan 0.000 0.414 215 H N -1.307 117.777 119.070 0.022 0.000 3.037 215 H HA 0.661 5.217 4.556 -0.000 0.000 0.355 215 H C -1.549 173.767 175.328 -0.020 0.000 1.263 215 H CA -1.044 55.011 56.048 0.013 0.000 1.129 215 H CB 0.839 30.618 29.762 0.027 0.000 1.861 215 H HN 0.421 nan 8.280 nan 0.000 0.546 216 V N 2.579 122.458 119.914 -0.060 0.000 2.555 216 V HA 0.048 4.168 4.120 -0.000 0.000 0.286 216 V C 0.822 176.852 176.094 -0.106 0.000 1.044 216 V CA 0.236 62.416 62.300 -0.199 0.000 1.026 216 V CB 1.016 32.598 31.823 -0.402 0.000 0.981 216 V HN 0.966 nan 8.190 nan 0.000 0.480 217 E N 2.567 122.671 120.200 -0.160 0.000 2.079 217 E HA 0.072 4.421 4.350 -0.000 0.000 0.191 217 E C 0.545 177.123 176.600 -0.035 0.000 0.961 217 E CA 0.343 56.720 56.400 -0.038 0.000 0.823 217 E CB 0.549 30.229 29.700 -0.032 0.000 0.789 217 E HN 0.664 nan 8.360 nan 0.000 0.459 218 R N -0.735 119.718 120.500 -0.080 0.000 2.740 218 R HA 0.649 4.989 4.340 -0.000 0.000 0.273 218 R C -1.251 174.986 176.300 -0.105 0.000 0.998 218 R CA -0.881 55.177 56.100 -0.070 0.000 0.900 218 R CB 0.702 30.981 30.300 -0.036 0.000 1.223 218 R HN -0.074 nan 8.270 nan 0.000 0.466 219 V N 1.664 121.533 119.914 -0.075 0.000 2.407 219 V HA 0.759 4.879 4.120 -0.000 0.000 0.291 219 V C 1.029 177.116 176.094 -0.012 0.000 1.018 219 V CA 0.108 62.372 62.300 -0.061 0.000 0.842 219 V CB 1.514 33.322 31.823 -0.026 0.000 0.996 219 V HN 1.212 nan 8.190 nan 0.000 0.426 220 G N 3.139 111.933 108.800 -0.009 0.000 2.509 220 G HA2 0.517 4.477 3.960 -0.000 0.000 0.269 220 G HA3 0.517 4.477 3.960 -0.000 0.000 0.269 220 G C 1.038 175.949 174.900 0.017 0.000 1.416 220 G CA 0.271 45.373 45.100 0.004 0.000 1.052 220 G HN 0.852 nan 8.290 nan 0.000 0.542 221 R N -0.750 119.760 120.500 0.016 0.000 2.064 221 R HA -0.005 4.334 4.340 -0.000 0.000 0.228 221 R C 2.826 179.141 176.300 0.024 0.000 1.144 221 R CA 2.693 58.805 56.100 0.020 0.000 0.932 221 R CB -1.554 28.755 30.300 0.015 0.000 0.833 221 R HN 1.105 nan 8.270 nan 0.000 0.429 222 S N -0.612 115.100 115.700 0.019 0.000 2.523 222 S HA 0.155 4.625 4.470 -0.000 0.000 0.217 222 S C 0.866 175.478 174.600 0.019 0.000 0.996 222 S CA 0.434 58.646 58.200 0.021 0.000 0.921 222 S CB -0.112 63.099 63.200 0.019 0.000 0.829 222 S HN 0.841 nan 8.310 nan 0.000 0.495 226 I N 4.157 124.714 120.570 -0.021 0.000 2.404 226 I HA 0.493 4.663 4.170 -0.000 0.000 0.293 226 I C 0.200 176.260 176.117 -0.095 0.000 0.992 226 I CA -0.135 61.116 61.300 -0.083 0.000 1.149 226 I CB 1.883 39.878 38.000 -0.008 0.000 1.315 226 I HN 0.718 nan 8.210 nan 0.000 0.446 227 Q N 4.393 124.006 119.800 -0.313 0.000 2.241 227 Q HA 0.633 4.973 4.340 -0.000 0.000 0.254 227 Q C -1.259 174.604 176.000 -0.229 0.000 0.917 227 Q CA -0.370 55.186 55.803 -0.412 0.000 0.919 227 Q CB 1.205 29.680 28.738 -0.437 0.000 1.237 227 Q HN 0.720 nan 8.270 nan 0.000 0.434 228 T N 3.892 118.350 114.554 -0.160 0.000 2.886 228 T HA 0.473 4.823 4.350 -0.000 0.000 0.292 228 T C -1.113 173.531 174.700 -0.093 0.000 1.012 228 T CA -0.850 61.241 62.100 -0.014 0.000 0.982 228 T CB 1.370 70.332 68.868 0.157 0.000 1.018 228 T HN 0.460 nan 8.240 nan 0.000 0.451 229 K N 2.043 122.390 120.400 -0.088 0.000 2.292 229 K HA 0.595 4.915 4.320 -0.000 0.000 0.257 229 K C -1.377 175.064 176.600 -0.265 0.000 0.940 229 K CA -0.977 55.131 56.287 -0.299 0.000 0.811 229 K CB 2.435 34.645 32.500 -0.484 0.000 1.120 229 K HN 0.263 nan 8.250 nan 0.000 0.428 230 L N 3.526 124.566 121.223 -0.303 0.000 2.313 230 L HA 0.500 4.840 4.340 -0.000 0.000 0.283 230 L C -1.359 175.425 176.870 -0.142 0.000 1.013 230 L CA -0.255 54.548 54.840 -0.061 0.000 0.816 230 L CB 0.736 42.840 42.059 0.075 0.000 1.236 230 L HN 0.569 nan 8.230 nan 0.000 0.419 231 W N 2.895 124.262 121.300 0.112 0.000 2.719 231 W HA 0.623 5.283 4.660 -0.000 0.000 0.352 231 W C -0.268 176.296 176.519 0.076 0.000 1.085 231 W CA -0.683 56.716 57.345 0.090 0.000 1.187 231 W CB 2.366 31.865 29.460 0.064 0.000 1.417 231 W HN 0.565 nan 8.180 nan 0.000 0.557 232 S N 0.392 116.289 115.700 0.329 0.000 2.568 232 S HA 0.642 5.112 4.470 -0.000 0.000 0.302 232 S C -0.946 173.741 174.600 0.144 0.000 1.082 232 S CA -0.833 57.481 58.200 0.191 0.000 1.009 232 S CB 3.005 66.298 63.200 0.156 0.000 1.069 232 S HN 0.462 nan 8.310 nan 0.000 0.500 233 E N 1.161 121.401 120.200 0.066 0.000 2.290 233 E HA 0.229 4.579 4.350 -0.000 0.000 0.274 233 E C -1.431 175.168 176.600 -0.002 0.000 0.889 233 E CA -0.621 55.784 56.400 0.009 0.000 0.760 233 E CB 1.330 31.019 29.700 -0.018 0.000 1.206 233 E HN 0.700 nan 8.360 nan 0.000 0.419 234 N N 5.485 124.178 118.700 -0.012 0.000 2.442 234 N HA 0.066 4.806 4.740 -0.000 0.000 0.265 234 N C 1.096 176.593 175.510 -0.021 0.000 1.138 234 N CA 0.074 53.119 53.050 -0.008 0.000 0.956 234 N CB 0.887 39.372 38.487 -0.003 0.000 1.067 234 N HN 0.694 nan 8.380 nan 0.000 0.474 235 L N 3.538 124.750 121.223 -0.019 0.000 2.042 235 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 235 L C 1.952 178.805 176.870 -0.029 0.000 1.076 235 L CA 1.285 56.106 54.840 -0.031 0.000 0.749 235 L CB -0.051 41.993 42.059 -0.024 0.000 0.893 235 L HN 0.620 nan 8.230 nan 0.000 0.432 236 L N -1.352 119.860 121.223 -0.018 0.000 2.249 236 L HA -0.084 4.256 4.340 -0.000 0.000 0.207 236 L C 2.632 179.491 176.870 -0.018 0.000 1.090 236 L CA 1.401 56.230 54.840 -0.019 0.000 0.802 236 L CB -0.550 41.498 42.059 -0.018 0.000 0.947 236 L HN 0.379 nan 8.230 nan 0.000 0.453 237 T N -4.106 110.437 114.554 -0.018 0.000 3.031 237 T HA 0.192 4.542 4.350 -0.000 0.000 0.254 237 T C 1.549 176.230 174.700 -0.032 0.000 1.060 237 T CA 0.742 62.830 62.100 -0.020 0.000 1.135 237 T CB 0.562 69.422 68.868 -0.013 0.000 0.896 237 T HN 0.390 nan 8.240 nan 0.000 0.472 238 G N 1.095 109.871 108.800 -0.039 0.000 2.175 238 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.244 238 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.244 238 G C -0.183 174.670 174.900 -0.078 0.000 0.982 238 G CA 0.144 45.211 45.100 -0.056 0.000 0.641 238 G HN 0.784 nan 8.290 nan 0.000 0.527 239 E N 1.145 121.297 120.200 -0.080 0.000 2.351 239 E HA 0.347 4.697 4.350 -0.000 0.000 0.266 239 E C 0.716 177.190 176.600 -0.208 0.000 1.031 239 E CA -0.230 56.083 56.400 -0.145 0.000 0.911 239 E CB 0.270 29.909 29.700 -0.102 0.000 0.986 239 E HN 0.500 nan 8.360 nan 0.000 0.446 240 R N 3.338 123.671 120.500 -0.278 0.000 2.604 240 R HA 0.517 4.857 4.340 -0.000 0.000 0.287 240 R C -0.813 175.267 176.300 -0.367 0.000 0.970 240 R CA -0.757 55.223 56.100 -0.200 0.000 0.946 240 R CB 1.377 31.607 30.300 -0.117 0.000 1.127 240 R HN 0.565 nan 8.270 nan 0.000 0.473 241 H N 0.117 119.327 119.070 0.234 0.000 2.954 241 H HA 0.233 4.788 4.556 -0.000 0.000 0.361 241 H C -1.000 174.509 175.328 0.303 0.000 1.122 241 H CA -0.947 55.240 56.048 0.232 0.000 1.217 241 H CB 1.989 31.828 29.762 0.128 0.000 1.776 241 H HN 0.451 nan 8.280 nan 0.000 0.533 242 I N 1.734 122.494 120.570 0.317 0.000 2.648 242 I HA 0.003 4.173 4.170 -0.000 0.000 0.284 242 I C 0.413 176.506 176.117 -0.040 0.000 1.153 242 I CA 1.093 62.308 61.300 -0.141 0.000 1.426 242 I CB 0.725 38.592 38.000 -0.221 0.000 1.381 242 I HN 0.786 nan 8.210 nan 0.000 0.571 243 T N 5.935 120.426 114.554 -0.105 0.000 3.056 243 T HA 0.599 4.949 4.350 -0.000 0.000 0.243 243 T C -0.094 174.589 174.700 -0.028 0.000 0.995 243 T CA 0.396 62.515 62.100 0.031 0.000 1.091 243 T CB 0.271 69.217 68.868 0.130 0.000 0.990 243 T HN 0.746 nan 8.240 nan 0.000 0.464 244 A N 0.545 123.266 122.820 -0.165 0.000 2.605 244 A HA 0.649 4.969 4.320 -0.000 0.000 0.294 244 A C -1.159 176.255 177.584 -0.284 0.000 1.062 244 A CA -0.625 51.243 52.037 -0.283 0.000 0.682 244 A CB 1.226 19.933 19.000 -0.490 0.000 1.278 244 A HN 0.048 nan 8.150 nan 0.000 0.410 245 T N 0.686 115.075 114.554 -0.275 0.000 2.824 245 T HA 0.743 5.093 4.350 -0.000 0.000 0.282 245 T C 0.099 174.632 174.700 -0.278 0.000 0.993 245 T CA 0.035 61.981 62.100 -0.258 0.000 0.967 245 T CB 1.799 70.544 68.868 -0.204 0.000 0.960 245 T HN 1.444 nan 8.240 nan 0.000 0.441 246 G N 1.211 109.808 108.800 -0.338 0.000 2.563 246 G HA2 0.642 4.602 3.960 -0.000 0.000 0.302 246 G HA3 0.642 4.602 3.960 -0.000 0.000 0.302 246 G C -1.556 172.908 174.900 -0.727 0.000 1.301 246 G CA -0.601 44.206 45.100 -0.488 0.000 0.965 246 G HN 0.730 nan 8.290 nan 0.000 0.480 247 H N 0.499 119.185 119.070 -0.639 0.000 2.589 247 H HA 0.403 4.959 4.556 -0.000 0.000 0.335 247 H C -1.146 173.804 175.328 -0.629 0.000 1.019 247 H CA -0.204 55.579 56.048 -0.443 0.000 1.213 247 H CB 1.853 31.462 29.762 -0.256 0.000 1.472 247 H HN 0.289 nan 8.280 nan 0.000 0.508 248 F N 0.790 120.747 119.950 0.011 0.000 2.508 248 F HA 0.333 4.859 4.527 -0.000 0.000 0.325 248 F C 0.939 176.738 175.800 -0.001 0.000 1.090 248 F CA -0.550 57.453 58.000 0.007 0.000 0.945 248 F CB 1.906 40.904 39.000 -0.004 0.000 1.156 248 F HN 0.283 nan 8.300 nan 0.000 0.463 252 A N 3.728 126.555 122.820 0.012 0.000 2.425 252 A HA 0.791 5.111 4.320 -0.000 0.000 0.249 252 A C -0.402 177.195 177.584 0.021 0.000 1.084 252 A CA -0.106 51.937 52.037 0.009 0.000 0.781 252 A CB 0.831 19.838 19.000 0.012 0.000 1.019 252 A HN 1.032 nan 8.150 nan 0.000 0.490 253 V N 1.225 121.155 119.914 0.026 0.000 2.962 253 V HA 0.632 4.752 4.120 -0.000 0.000 0.313 253 V C 0.445 176.559 176.094 0.033 0.000 1.099 253 V CA 0.008 62.330 62.300 0.036 0.000 0.971 253 V CB 1.945 33.802 31.823 0.056 0.000 1.028 253 V HN 1.180 nan 8.190 nan 0.000 0.430 259 P HA 0.422 nan 4.420 nan 0.000 0.266 259 P C -0.426 176.885 177.300 0.020 0.000 1.186 259 P CA 0.628 63.741 63.100 0.023 0.000 0.767 259 P CB 1.279 32.991 31.700 0.020 0.000 0.820 260 A N 0.946 123.778 122.820 0.019 0.000 2.530 260 A HA 0.824 5.144 4.320 -0.000 0.000 0.288 260 A C -0.263 177.331 177.584 0.017 0.000 1.172 260 A CA -0.177 51.869 52.037 0.016 0.000 0.733 260 A CB 0.514 19.522 19.000 0.015 0.000 1.320 260 A HN 0.509 nan 8.150 nan 0.000 0.419 261 T N 0.121 114.684 114.554 0.015 0.000 2.780 261 T HA 0.654 5.004 4.350 -0.000 0.000 0.294 261 T C 0.530 175.244 174.700 0.023 0.000 0.949 261 T CA 0.358 62.469 62.100 0.018 0.000 1.074 261 T CB -0.569 68.307 68.868 0.014 0.000 0.910 261 T HN 2.049 nan 8.240 nan 0.000 0.501 262 I N 0.000 120.593 120.570 0.038 0.000 2.984 262 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 262 I CA 0.000 61.337 61.300 0.062 0.000 1.566 262 I CB 0.000 38.064 38.000 0.107 0.000 1.214 262 I HN 0.000 nan 8.210 nan 0.000 0.494