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 3ebv_1_A DATA FIRST_RESID 2 DATA SEQUENCE SLKHAVTGYW QNFNNGATVQ KISDVPSAYD IIAVAFADAT TTPGAVTFNL DATA SEQUENCE DSAGLGGYTV DQFKADVRAK QAAGKKVIIS VGGEKGTVSV NSSASATNFA DATA SEQUENCE NSVYSVXREY GFDGVDIDLE NGLNPTYXTQ ALRALSAKAG PDXILTXAPQ DATA SEQUENCE TIDXQSTQGG YFQTALNVKD ILTVVNXQYY NSGTXLGcDG KVYAQGTVDF DATA SEQUENCE LTALAcIQLE GGLAPSQVGL GLPASTRAAG GGYVSPSVVN AALDcLTKAT DATA SEQUENCE NcGSFKPSKT YPDLRGAXTW STNWDATAGN AWSNSVGAHV HAL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.651 174.600 0.085 0.000 1.055 2 S CA 0.000 58.208 58.200 0.014 0.000 1.107 2 S CB 0.000 63.221 63.200 0.035 0.000 0.593 3 L N 1.818 123.069 121.223 0.047 0.000 2.056 3 L HA 0.246 4.586 4.340 0.000 0.000 0.207 3 L C 2.494 179.385 176.870 0.034 0.000 1.078 3 L CA 2.289 57.158 54.840 0.049 0.000 0.749 3 L CB -0.821 41.255 42.059 0.028 0.000 0.901 3 L HN 0.921 nan 8.230 nan 0.000 0.433 4 K N -1.091 119.309 120.400 -0.001 0.000 2.009 4 K HA -0.173 4.147 4.320 0.000 0.000 0.210 4 K C -0.116 176.358 176.600 -0.209 0.000 1.049 4 K CA 1.415 57.643 56.287 -0.098 0.000 0.929 4 K CB -0.153 32.279 32.500 -0.113 0.000 0.714 4 K HN 0.428 nan 8.250 nan 0.000 0.440 5 H N -0.759 118.363 119.070 0.087 0.000 2.595 5 H HA 0.457 5.013 4.556 0.000 0.000 0.313 5 H C -1.096 174.322 175.328 0.151 0.000 1.023 5 H CA -0.635 55.471 56.048 0.096 0.000 1.218 5 H CB 1.836 31.644 29.762 0.077 0.000 1.403 5 H HN 0.304 nan 8.280 nan 0.000 0.477 6 A N 3.212 126.170 122.820 0.230 0.000 2.374 6 A HA 0.666 4.986 4.320 0.000 0.000 0.317 6 A C -0.961 176.725 177.584 0.170 0.000 1.094 6 A CA -0.701 51.463 52.037 0.212 0.000 0.765 6 A CB 1.249 20.344 19.000 0.158 0.000 1.268 6 A HN 0.484 nan 8.150 nan 0.000 0.438 7 V N 1.688 121.720 119.914 0.196 0.000 2.409 7 V HA 0.479 4.599 4.120 0.000 0.000 0.291 7 V C 0.044 176.323 176.094 0.308 0.000 1.020 7 V CA -0.324 62.102 62.300 0.211 0.000 0.848 7 V CB 1.598 33.480 31.823 0.098 0.000 0.990 7 V HN 0.939 nan 8.190 nan 0.000 0.430 8 T N 3.763 118.507 114.554 0.316 0.000 2.837 8 T HA 0.673 5.023 4.350 0.000 0.000 0.285 8 T C 0.327 175.218 174.700 0.317 0.000 0.984 8 T CA -0.309 61.941 62.100 0.250 0.000 1.049 8 T CB 1.500 70.454 68.868 0.144 0.000 0.947 8 T HN 0.948 nan 8.240 nan 0.000 0.472 9 G N 1.590 110.469 108.800 0.132 0.000 2.617 9 G HA2 0.571 4.531 3.960 0.000 0.000 0.306 9 G HA3 0.571 4.531 3.960 0.000 0.000 0.306 9 G C -1.543 173.200 174.900 -0.262 0.000 1.360 9 G CA -0.617 44.395 45.100 -0.145 0.000 0.983 9 G HN 0.639 nan 8.290 nan 0.000 0.496 10 Y N 0.519 120.746 120.300 -0.122 0.000 2.393 10 Y HA 0.345 4.895 4.550 0.000 0.000 0.338 10 Y C -0.033 175.694 175.900 -0.290 0.000 1.029 10 Y CA -0.269 57.765 58.100 -0.111 0.000 1.239 10 Y CB 1.250 39.755 38.460 0.076 0.000 1.170 10 Y HN 0.625 nan 8.280 nan 0.000 0.515 11 W N 5.545 126.677 121.300 -0.280 0.000 2.391 11 W HA 0.416 5.076 4.660 0.000 0.000 0.311 11 W C -0.977 175.333 176.519 -0.348 0.000 1.087 11 W CA -1.023 56.126 57.345 -0.327 0.000 1.209 11 W CB 0.769 30.100 29.460 -0.215 0.000 1.273 11 W HN 0.489 nan 8.180 nan 0.000 0.482 12 Q N 4.237 123.303 119.800 -1.224 0.000 2.293 12 Q HA 0.002 4.342 4.340 0.000 0.000 0.263 12 Q C 0.197 175.255 176.000 -1.571 0.000 1.002 12 Q CA -0.054 54.895 55.803 -1.423 0.000 0.910 12 Q CB 0.644 28.323 28.738 -1.765 0.000 1.185 12 Q HN 0.425 nan 8.270 nan 0.000 0.401 13 N N 3.804 122.019 118.700 -0.809 0.000 2.843 13 N HA 0.140 4.880 4.740 0.000 0.000 0.284 13 N C -1.714 173.749 175.510 -0.079 0.000 1.274 13 N CA -0.110 52.720 53.050 -0.366 0.000 1.045 13 N CB -0.212 38.395 38.487 0.201 0.000 1.370 13 N HN 0.455 nan 8.380 nan 0.000 0.525 14 F N -2.743 117.022 119.950 -0.308 0.000 2.799 14 F HA 0.375 4.903 4.527 0.000 0.000 0.316 14 F C -1.410 174.255 175.800 -0.225 0.000 1.155 14 F CA -1.495 56.399 58.000 -0.177 0.000 0.916 14 F CB 0.392 39.355 39.000 -0.062 0.000 1.294 14 F HN -0.213 nan 8.300 nan 0.000 0.447 15 N N 1.649 120.374 118.700 0.041 0.000 2.444 15 N HA 0.328 5.068 4.740 0.000 0.000 0.262 15 N C -0.834 174.725 175.510 0.082 0.000 0.974 15 N CA -0.599 52.403 53.050 -0.080 0.000 0.933 15 N CB 0.893 39.337 38.487 -0.070 0.000 1.137 15 N HN 0.798 nan 8.380 nan 0.000 0.498 16 N N 2.744 121.446 118.700 0.003 0.000 2.282 16 N HA 0.227 4.967 4.740 0.000 0.000 0.240 16 N C 0.904 176.438 175.510 0.041 0.000 1.182 16 N CA 0.116 53.248 53.050 0.137 0.000 0.874 16 N CB 0.250 38.955 38.487 0.364 0.000 1.126 16 N HN 0.669 nan 8.380 nan 0.000 0.516 17 G N -1.026 107.717 108.800 -0.094 0.000 2.234 17 G HA2 -0.185 3.775 3.960 0.000 0.000 0.235 17 G HA3 -0.185 3.775 3.960 0.000 0.000 0.235 17 G C 0.402 175.122 174.900 -0.300 0.000 0.997 17 G CA 0.057 45.114 45.100 -0.073 0.000 0.623 17 G HN 0.796 nan 8.290 nan 0.000 0.514 18 A N 0.242 122.556 122.820 -0.843 0.000 2.310 18 A HA 0.640 4.960 4.320 0.000 0.000 0.260 18 A C 0.926 178.164 177.584 -0.576 0.000 1.112 18 A CA 1.127 52.476 52.037 -1.147 0.000 0.804 18 A CB -0.006 17.791 19.000 -2.004 0.000 1.081 18 A HN 0.882 nan 8.150 nan 0.000 0.499 19 T N 1.155 115.448 114.554 -0.435 0.000 2.829 19 T HA 0.286 4.636 4.350 0.000 0.000 0.293 19 T C 0.247 174.752 174.700 -0.325 0.000 0.970 19 T CA -0.014 61.918 62.100 -0.280 0.000 1.168 19 T CB -0.163 68.598 68.868 -0.178 0.000 0.911 19 T HN 0.406 nan 8.240 nan 0.000 0.535 20 V N 5.399 125.156 119.914 -0.262 0.000 2.637 20 V HA 0.168 4.288 4.120 0.000 0.000 0.296 20 V C 0.414 176.391 176.094 -0.195 0.000 1.046 20 V CA 0.113 62.254 62.300 -0.265 0.000 1.066 20 V CB 0.836 32.541 31.823 -0.197 0.000 0.968 20 V HN 0.820 nan 8.190 nan 0.000 0.483 21 Q N 3.564 123.257 119.800 -0.177 0.000 2.372 21 Q HA 0.483 4.823 4.340 0.000 0.000 0.273 21 Q C -0.978 175.103 176.000 0.135 0.000 1.078 21 Q CA -0.936 54.858 55.803 -0.015 0.000 0.806 21 Q CB 3.037 31.825 28.738 0.084 0.000 1.332 21 Q HN 0.615 nan 8.270 nan 0.000 0.435 22 K N 1.270 121.617 120.400 -0.089 0.000 2.138 22 K HA 0.247 4.567 4.320 0.000 0.000 0.251 22 K C 1.080 177.645 176.600 -0.058 0.000 1.015 22 K CA -0.545 55.538 56.287 -0.340 0.000 0.917 22 K CB 0.784 32.938 32.500 -0.575 0.000 1.021 22 K HN 0.471 nan 8.250 nan 0.000 0.485 23 I N 1.377 121.815 120.570 -0.218 0.000 2.264 23 I HA -0.277 3.893 4.170 0.000 0.000 0.248 23 I C 2.248 178.246 176.117 -0.198 0.000 1.111 23 I CA 1.782 62.808 61.300 -0.457 0.000 1.382 23 I CB -1.238 36.454 38.000 -0.515 0.000 1.060 23 I HN 0.687 nan 8.210 nan 0.000 0.418 24 S N -0.180 115.460 115.700 -0.100 0.000 2.474 24 S HA -0.129 4.341 4.470 0.000 0.000 0.235 24 S C 1.332 175.910 174.600 -0.035 0.000 0.997 24 S CA 0.858 59.024 58.200 -0.057 0.000 0.949 24 S CB -0.318 62.867 63.200 -0.026 0.000 0.766 24 S HN 0.410 nan 8.310 nan 0.000 0.517 25 D N 1.285 121.665 120.400 -0.033 0.000 2.347 25 D HA 0.139 4.779 4.640 0.000 0.000 0.213 25 D C 0.220 176.540 176.300 0.033 0.000 0.985 25 D CA 0.167 54.166 54.000 -0.001 0.000 0.879 25 D CB -0.033 40.764 40.800 -0.004 0.000 0.919 25 D HN 0.261 nan 8.370 nan 0.000 0.526 26 V N 3.382 123.313 119.914 0.027 0.000 2.540 26 V HA 0.011 4.131 4.120 0.000 0.000 0.297 26 V C -1.864 174.324 176.094 0.156 0.000 1.024 26 V CA -0.977 61.367 62.300 0.073 0.000 1.105 26 V CB 0.415 32.236 31.823 -0.004 0.000 0.938 26 V HN -0.045 nan 8.190 nan 0.000 0.482 27 P HA 0.006 nan 4.420 nan 0.000 0.266 27 P C 0.930 178.366 177.300 0.226 0.000 1.193 27 P CA 0.265 63.511 63.100 0.244 0.000 0.770 27 P CB 0.420 32.286 31.700 0.277 0.000 0.836 28 S N 1.874 117.641 115.700 0.111 0.000 2.442 28 S HA -0.184 4.286 4.470 0.000 0.000 0.236 28 S C 1.839 176.477 174.600 0.063 0.000 1.007 28 S CA 0.925 59.169 58.200 0.073 0.000 0.965 28 S CB -1.125 62.093 63.200 0.029 0.000 0.773 28 S HN 0.498 nan 8.310 nan 0.000 0.504 29 A N 0.430 123.266 122.820 0.026 0.000 2.024 29 A HA 0.070 4.390 4.320 0.000 0.000 0.220 29 A C 0.472 178.059 177.584 0.005 0.000 1.164 29 A CA 0.606 52.647 52.037 0.008 0.000 0.643 29 A CB -0.828 18.067 19.000 -0.175 0.000 0.806 29 A HN 0.610 nan 8.150 nan 0.000 0.451 30 Y N 1.118 121.518 120.300 0.165 0.000 2.436 30 Y HA 0.159 4.709 4.550 0.000 0.000 0.343 30 Y C 0.897 176.860 175.900 0.106 0.000 1.008 30 Y CA -0.521 57.665 58.100 0.143 0.000 1.241 30 Y CB 0.576 39.094 38.460 0.097 0.000 1.153 30 Y HN 0.279 nan 8.280 nan 0.000 0.521 31 D N 2.924 123.479 120.400 0.258 0.000 2.240 31 D HA 0.083 4.723 4.640 0.000 0.000 0.206 31 D C 0.174 176.548 176.300 0.123 0.000 0.963 31 D CA 1.162 55.259 54.000 0.163 0.000 0.863 31 D CB 0.789 41.695 40.800 0.176 0.000 0.973 31 D HN 0.377 nan 8.370 nan 0.000 0.501 32 I N 1.504 122.159 120.570 0.140 0.000 2.466 32 I HA 0.301 4.471 4.170 0.000 0.000 0.289 32 I C -0.645 175.488 176.117 0.027 0.000 1.026 32 I CA -0.592 60.746 61.300 0.064 0.000 1.078 32 I CB 2.564 40.594 38.000 0.050 0.000 1.249 32 I HN -0.331 nan 8.210 nan 0.000 0.429 33 I N 5.642 126.185 120.570 -0.045 0.000 2.355 33 I HA 0.494 4.664 4.170 0.000 0.000 0.288 33 I C 0.230 176.237 176.117 -0.183 0.000 0.999 33 I CA -0.459 60.768 61.300 -0.121 0.000 1.163 33 I CB 1.735 39.660 38.000 -0.124 0.000 1.316 33 I HN 0.594 nan 8.210 nan 0.000 0.454 34 A N 6.910 129.560 122.820 -0.284 0.000 2.260 34 A HA 0.574 4.894 4.320 0.000 0.000 0.312 34 A C -0.265 177.215 177.584 -0.172 0.000 1.321 34 A CA -0.457 51.374 52.037 -0.342 0.000 0.928 34 A CB 0.556 19.124 19.000 -0.720 0.000 1.158 34 A HN 0.480 nan 8.150 nan 0.000 0.542 35 V N 2.677 122.500 119.914 -0.152 0.000 2.439 35 V HA 0.400 4.520 4.120 0.000 0.000 0.271 35 V C 0.787 176.882 176.094 0.001 0.000 1.040 35 V CA 0.372 62.693 62.300 0.034 0.000 1.002 35 V CB 0.750 32.474 31.823 -0.165 0.000 1.000 35 V HN 0.979 nan 8.190 nan 0.000 0.477 36 A N 6.779 129.575 122.820 -0.040 0.000 2.273 36 A HA 0.868 5.188 4.320 0.000 0.000 0.320 36 A C -0.910 176.628 177.584 -0.078 0.000 1.358 36 A CA -0.243 51.443 52.037 -0.584 0.000 0.910 36 A CB 0.083 18.550 19.000 -0.888 0.000 1.159 36 A HN 0.624 nan 8.150 nan 0.000 0.526 37 F N 0.663 120.883 119.950 0.450 0.000 2.685 37 F HA 0.666 5.193 4.527 0.000 0.000 0.315 37 F C 0.637 176.647 175.800 0.350 0.000 1.126 37 F CA -0.467 57.737 58.000 0.341 0.000 0.950 37 F CB 1.610 40.766 39.000 0.261 0.000 1.360 37 F HN 0.683 nan 8.300 nan 0.000 0.469 38 A N 0.418 123.537 122.820 0.498 0.000 2.406 38 A HA 0.399 4.719 4.320 0.000 0.000 0.243 38 A C -0.725 177.039 177.584 0.299 0.000 1.082 38 A CA -0.211 52.065 52.037 0.397 0.000 0.786 38 A CB -0.008 19.158 19.000 0.277 0.000 1.029 38 A HN 0.619 nan 8.150 nan 0.000 0.495 39 D N 0.358 120.888 120.400 0.216 0.000 2.163 39 D HA 0.513 5.153 4.640 0.000 0.000 0.248 39 D C 0.414 176.781 176.300 0.112 0.000 1.035 39 D CA 0.343 54.423 54.000 0.133 0.000 0.872 39 D CB 1.788 42.641 40.800 0.088 0.000 1.183 39 D HN 0.735 nan 8.370 nan 0.000 0.445 40 A N 1.631 124.501 122.820 0.082 0.000 2.448 40 A HA 0.463 4.783 4.320 0.000 0.000 0.239 40 A C 0.738 178.359 177.584 0.061 0.000 1.080 40 A CA 0.032 52.114 52.037 0.075 0.000 0.779 40 A CB 0.193 19.224 19.000 0.052 0.000 1.026 40 A HN 0.614 nan 8.150 nan 0.000 0.499 41 T N -3.103 111.487 114.554 0.060 0.000 2.807 41 T HA 0.514 4.864 4.350 0.000 0.000 0.277 41 T C 1.031 175.753 174.700 0.037 0.000 1.006 41 T CA 0.281 62.409 62.100 0.047 0.000 1.006 41 T CB 0.647 69.547 68.868 0.053 0.000 1.274 41 T HN 1.057 nan 8.240 nan 0.000 0.569 42 T N -1.596 112.976 114.554 0.030 0.000 3.072 42 T HA 0.128 4.478 4.350 0.000 0.000 0.266 42 T C 0.756 175.471 174.700 0.025 0.000 1.127 42 T CA 0.360 62.474 62.100 0.023 0.000 1.107 42 T CB -0.757 68.121 68.868 0.017 0.000 0.910 42 T HN 0.626 nan 8.240 nan 0.000 0.513 43 T N 4.434 119.008 114.554 0.034 0.000 2.749 43 T HA 0.382 4.732 4.350 0.000 0.000 0.295 43 T C -2.626 172.101 174.700 0.044 0.000 0.936 43 T CA -1.182 60.940 62.100 0.036 0.000 1.060 43 T CB 1.118 70.012 68.868 0.042 0.000 0.904 43 T HN 0.118 nan 8.240 nan 0.000 0.500 44 P HA 0.171 nan 4.420 nan 0.000 0.261 44 P C 1.119 178.457 177.300 0.063 0.000 1.183 44 P CA 0.923 64.043 63.100 0.033 0.000 0.761 44 P CB 0.268 31.972 31.700 0.006 0.000 0.785 45 G N 2.120 110.975 108.800 0.092 0.000 2.267 45 G HA2 -0.230 3.730 3.960 0.000 0.000 0.257 45 G HA3 -0.230 3.730 3.960 0.000 0.000 0.257 45 G C 0.464 175.517 174.900 0.256 0.000 0.998 45 G CA 0.065 45.271 45.100 0.176 0.000 0.620 45 G HN 0.863 nan 8.290 nan 0.000 0.529 46 A N -0.164 122.749 122.820 0.155 0.000 2.322 46 A HA 0.865 5.185 4.320 0.000 0.000 0.269 46 A C 0.593 178.246 177.584 0.114 0.000 1.094 46 A CA 0.410 52.520 52.037 0.122 0.000 0.807 46 A CB 1.191 20.241 19.000 0.085 0.000 1.047 46 A HN 1.955 nan 8.150 nan 0.000 0.487 47 V N -0.994 118.966 119.914 0.077 0.000 3.126 47 V HA 0.971 5.091 4.120 0.000 0.000 0.314 47 V C -0.239 175.919 176.094 0.108 0.000 1.138 47 V CA -0.085 62.271 62.300 0.094 0.000 1.034 47 V CB 1.519 33.392 31.823 0.082 0.000 1.075 47 V HN 1.175 nan 8.190 nan 0.000 0.442 48 T N 0.939 115.580 114.554 0.145 0.000 2.843 48 T HA 0.701 5.051 4.350 0.000 0.000 0.302 48 T C -2.073 172.787 174.700 0.265 0.000 1.232 48 T CA -0.325 61.885 62.100 0.183 0.000 1.009 48 T CB 1.622 70.566 68.868 0.128 0.000 1.254 48 T HN 1.043 nan 8.240 nan 0.000 0.504 49 F N 3.037 123.060 119.950 0.122 0.000 2.507 49 F HA 0.692 5.219 4.527 0.000 0.000 0.325 49 F C -0.858 174.957 175.800 0.024 0.000 1.116 49 F CA -0.960 57.075 58.000 0.057 0.000 0.930 49 F CB 1.464 40.464 39.000 -0.001 0.000 1.146 49 F HN 0.433 nan 8.300 nan 0.000 0.447 50 N N 6.678 124.889 118.700 -0.814 0.000 2.540 50 N HA 0.208 4.948 4.740 0.000 0.000 0.275 50 N C -1.373 173.563 175.510 -0.957 0.000 1.053 50 N CA -0.530 52.136 53.050 -0.639 0.000 0.876 50 N CB 2.284 40.608 38.487 -0.271 0.000 1.284 50 N HN 0.643 nan 8.380 nan 0.000 0.518 51 L N 1.956 122.601 121.223 -0.964 0.000 2.559 51 L HA 0.002 4.342 4.340 0.000 0.000 0.274 51 L C 0.684 177.364 176.870 -0.316 0.000 1.205 51 L CA 0.434 54.873 54.840 -0.669 0.000 0.907 51 L CB 0.207 41.984 42.059 -0.470 0.000 1.153 51 L HN 0.393 nan 8.230 nan 0.000 0.490 52 D N 2.517 122.807 120.400 -0.183 0.000 2.801 52 D HA 0.065 4.705 4.640 0.000 0.000 0.232 52 D C 1.174 177.471 176.300 -0.006 0.000 1.128 52 D CA 0.417 54.372 54.000 -0.074 0.000 1.003 52 D CB 0.234 41.016 40.800 -0.030 0.000 1.110 52 D HN 0.718 nan 8.370 nan 0.000 0.477 53 S N 0.501 116.192 115.700 -0.014 0.000 2.372 53 S HA -0.271 4.199 4.470 0.000 0.000 0.227 53 S C 2.018 176.649 174.600 0.052 0.000 1.044 53 S CA 1.393 59.619 58.200 0.043 0.000 1.050 53 S CB -0.165 63.042 63.200 0.011 0.000 0.901 53 S HN 0.641 nan 8.310 nan 0.000 0.447 54 A N 1.260 124.092 122.820 0.019 0.000 1.858 54 A HA 0.032 4.352 4.320 0.000 0.000 0.216 54 A C 2.338 179.931 177.584 0.015 0.000 1.190 54 A CA 1.806 53.852 52.037 0.016 0.000 0.617 54 A CB -1.390 17.613 19.000 0.005 0.000 0.827 54 A HN 0.548 nan 8.150 nan 0.000 0.443 55 G N -1.020 107.785 108.800 0.008 0.000 2.598 55 G HA2 0.140 4.100 3.960 0.000 0.000 0.215 55 G HA3 0.140 4.100 3.960 0.000 0.000 0.215 55 G C 1.004 175.892 174.900 -0.020 0.000 1.131 55 G CA 0.620 45.718 45.100 -0.004 0.000 0.785 55 G HN 0.428 nan 8.290 nan 0.000 0.539 56 L N 0.336 121.566 121.223 0.012 0.000 2.928 56 L HA 0.360 4.701 4.340 0.000 0.000 0.246 56 L C 1.511 178.407 176.870 0.043 0.000 1.239 56 L CA 0.087 54.938 54.840 0.018 0.000 1.035 56 L CB 0.190 42.318 42.059 0.115 0.000 1.360 56 L HN 0.206 nan 8.230 nan 0.000 0.529 57 G N 0.130 108.947 108.800 0.028 0.000 2.176 57 G HA2 -0.198 3.762 3.960 0.000 0.000 0.252 57 G HA3 -0.198 3.762 3.960 0.000 0.000 0.252 57 G C 0.894 175.833 174.900 0.066 0.000 1.024 57 G CA 0.274 45.391 45.100 0.028 0.000 0.755 57 G HN 0.751 nan 8.290 nan 0.000 0.507 58 G N -1.852 107.002 108.800 0.090 0.000 2.136 58 G HA2 -0.147 3.813 3.960 0.000 0.000 0.242 58 G HA3 -0.147 3.813 3.960 0.000 0.000 0.242 58 G C 0.401 175.407 174.900 0.177 0.000 0.989 58 G CA 0.546 45.708 45.100 0.103 0.000 0.682 58 G HN 1.945 nan 8.290 nan 0.000 0.522 59 Y N 3.079 123.412 120.300 0.056 0.000 2.729 59 Y HA 0.384 4.934 4.550 0.000 0.000 0.331 59 Y C 1.336 177.291 175.900 0.092 0.000 1.208 59 Y CA 0.259 58.415 58.100 0.092 0.000 1.521 59 Y CB 0.094 38.638 38.460 0.140 0.000 1.233 59 Y HN 0.508 nan 8.280 nan 0.000 0.539 60 T N 1.998 116.585 114.554 0.055 0.000 2.918 60 T HA 0.342 4.692 4.350 0.000 0.000 0.283 60 T C 1.181 175.803 174.700 -0.130 0.000 1.001 60 T CA -0.563 61.520 62.100 -0.029 0.000 1.041 60 T CB 1.323 70.206 68.868 0.025 0.000 1.028 60 T HN 0.417 nan 8.240 nan 0.000 0.511 61 V N 1.504 121.393 119.914 -0.042 0.000 2.282 61 V HA -0.177 3.943 4.120 0.000 0.000 0.249 61 V C 2.473 178.616 176.094 0.082 0.000 1.057 61 V CA 2.191 64.523 62.300 0.054 0.000 1.032 61 V CB -0.826 31.058 31.823 0.103 0.000 0.645 61 V HN 0.890 nan 8.190 nan 0.000 0.447 62 D N -0.708 119.710 120.400 0.030 0.000 2.123 62 D HA -0.199 4.441 4.640 0.000 0.000 0.196 62 D C 2.210 178.518 176.300 0.013 0.000 0.992 62 D CA 1.480 55.491 54.000 0.018 0.000 0.833 62 D CB -0.224 40.581 40.800 0.009 0.000 0.954 62 D HN 0.440 nan 8.370 nan 0.000 0.455 63 Q N -0.464 119.344 119.800 0.012 0.000 2.079 63 Q HA -0.090 4.250 4.340 0.000 0.000 0.200 63 Q C 1.909 177.923 176.000 0.023 0.000 0.974 63 Q CA 0.908 56.744 55.803 0.054 0.000 0.840 63 Q CB -0.583 28.256 28.738 0.169 0.000 0.898 63 Q HN 0.311 nan 8.270 nan 0.000 0.430 64 F N 0.956 120.694 119.950 -0.354 0.000 2.069 64 F HA -0.187 4.340 4.527 0.000 0.000 0.298 64 F C 1.691 177.421 175.800 -0.116 0.000 1.113 64 F CA 1.859 59.651 58.000 -0.347 0.000 1.214 64 F CB -0.140 38.580 39.000 -0.467 0.000 0.978 64 F HN 0.010 nan 8.300 nan 0.000 0.474 65 K N 0.195 120.555 120.400 -0.066 0.000 2.063 65 K HA -0.165 4.155 4.320 0.000 0.000 0.208 65 K C 2.306 178.792 176.600 -0.191 0.000 1.048 65 K CA 1.301 57.491 56.287 -0.162 0.000 0.928 65 K CB -0.609 31.869 32.500 -0.036 0.000 0.713 65 K HN 0.391 nan 8.250 nan 0.000 0.442 66 A N 1.848 124.601 122.820 -0.112 0.000 1.898 66 A HA -0.195 4.125 4.320 0.000 0.000 0.216 66 A C 1.607 179.126 177.584 -0.108 0.000 1.181 66 A CA 1.839 53.824 52.037 -0.086 0.000 0.620 66 A CB -0.370 18.610 19.000 -0.033 0.000 0.819 66 A HN 0.166 nan 8.150 nan 0.000 0.442 67 D N -0.246 120.082 120.400 -0.121 0.000 2.117 67 D HA -0.098 4.543 4.640 0.000 0.000 0.197 67 D C 2.077 178.241 176.300 -0.228 0.000 0.987 67 D CA 1.349 55.270 54.000 -0.131 0.000 0.829 67 D CB -0.470 40.287 40.800 -0.072 0.000 0.961 67 D HN 0.195 nan 8.370 nan 0.000 0.460 68 V N 0.774 120.465 119.914 -0.373 0.000 2.287 68 V HA -0.255 3.865 4.120 0.000 0.000 0.248 68 V C 2.559 178.533 176.094 -0.199 0.000 1.053 68 V CA 1.768 63.861 62.300 -0.346 0.000 1.027 68 V CB -0.430 31.107 31.823 -0.477 0.000 0.646 68 V HN 0.133 nan 8.190 nan 0.000 0.447 69 R N -0.081 120.314 120.500 -0.175 0.000 2.081 69 R HA -0.170 4.170 4.340 0.000 0.000 0.235 69 R C 2.303 178.550 176.300 -0.089 0.000 1.131 69 R CA 1.647 57.678 56.100 -0.116 0.000 0.960 69 R CB -0.449 29.789 30.300 -0.102 0.000 0.856 69 R HN 0.515 nan 8.270 nan 0.000 0.436 70 A N 1.080 123.846 122.820 -0.089 0.000 1.933 70 A HA -0.138 4.182 4.320 0.000 0.000 0.218 70 A C 1.907 179.453 177.584 -0.062 0.000 1.175 70 A CA 1.234 53.232 52.037 -0.065 0.000 0.628 70 A CB -0.287 18.679 19.000 -0.055 0.000 0.814 70 A HN 0.144 nan 8.150 nan 0.000 0.444 71 K N -0.076 120.275 120.400 -0.082 0.000 2.057 71 K HA -0.161 4.159 4.320 0.000 0.000 0.207 71 K C 2.142 178.712 176.600 -0.050 0.000 1.049 71 K CA 1.790 58.036 56.287 -0.067 0.000 0.931 71 K CB -0.488 31.956 32.500 -0.093 0.000 0.714 71 K HN 0.714 nan 8.250 nan 0.000 0.440 72 Q N -0.112 119.653 119.800 -0.057 0.000 2.124 72 Q HA -0.058 4.282 4.340 0.000 0.000 0.202 72 Q C 2.052 178.033 176.000 -0.033 0.000 0.977 72 Q CA 1.424 57.203 55.803 -0.040 0.000 0.850 72 Q CB -0.185 28.527 28.738 -0.044 0.000 0.901 72 Q HN 0.321 nan 8.270 nan 0.000 0.429 73 A N 0.929 123.726 122.820 -0.038 0.000 2.019 73 A HA -0.055 4.265 4.320 0.000 0.000 0.219 73 A C 2.078 179.646 177.584 -0.026 0.000 1.164 73 A CA 1.450 53.469 52.037 -0.030 0.000 0.644 73 A CB -0.467 18.514 19.000 -0.033 0.000 0.805 73 A HN 0.361 nan 8.150 nan 0.000 0.449 74 A N -1.860 120.944 122.820 -0.027 0.000 2.278 74 A HA 0.433 4.753 4.320 0.000 0.000 0.212 74 A C 1.666 179.237 177.584 -0.022 0.000 1.213 74 A CA 1.077 53.100 52.037 -0.024 0.000 0.840 74 A CB -0.917 18.069 19.000 -0.023 0.000 0.866 74 A HN 1.831 nan 8.150 nan 0.000 0.489 75 G N -0.587 108.201 108.800 -0.019 0.000 2.157 75 G HA2 -0.217 3.743 3.960 0.000 0.000 0.248 75 G HA3 -0.217 3.743 3.960 0.000 0.000 0.248 75 G C 0.156 175.052 174.900 -0.006 0.000 0.979 75 G CA 0.341 45.432 45.100 -0.014 0.000 0.650 75 G HN 0.436 nan 8.290 nan 0.000 0.529 76 K N 0.219 120.615 120.400 -0.006 0.000 2.090 76 K HA 0.645 4.965 4.320 0.000 0.000 0.250 76 K C 0.328 176.930 176.600 0.002 0.000 1.004 76 K CA -0.309 55.982 56.287 0.006 0.000 0.919 76 K CB 0.815 33.320 32.500 0.008 0.000 1.045 76 K HN 0.124 nan 8.250 nan 0.000 0.471 77 K N 0.829 121.236 120.400 0.011 0.000 2.259 77 K HA 0.478 4.798 4.320 0.000 0.000 0.252 77 K C -0.714 175.881 176.600 -0.010 0.000 0.936 77 K CA -0.935 55.357 56.287 0.009 0.000 0.810 77 K CB 2.002 34.514 32.500 0.020 0.000 1.143 77 K HN 0.237 nan 8.250 nan 0.000 0.427 78 V N 4.275 124.188 119.914 -0.002 0.000 2.483 78 V HA 0.499 4.619 4.120 0.000 0.000 0.297 78 V C 0.043 176.117 176.094 -0.033 0.000 1.027 78 V CA -0.923 61.359 62.300 -0.030 0.000 0.855 78 V CB 1.388 33.208 31.823 -0.005 0.000 0.995 78 V HN 0.717 nan 8.190 nan 0.000 0.424 79 I N 2.089 122.543 120.570 -0.192 0.000 2.846 79 I HA 0.735 4.905 4.170 0.000 0.000 0.307 79 I C -0.916 174.847 176.117 -0.590 0.000 1.053 79 I CA -1.157 59.982 61.300 -0.268 0.000 1.050 79 I CB 2.249 40.182 38.000 -0.110 0.000 1.239 79 I HN 0.499 nan 8.210 nan 0.000 0.439 80 I N 2.762 122.957 120.570 -0.624 0.000 2.331 80 I HA 0.359 4.529 4.170 0.000 0.000 0.292 80 I C 0.087 176.122 176.117 -0.136 0.000 0.998 80 I CA 0.456 61.401 61.300 -0.591 0.000 1.267 80 I CB 1.369 39.020 38.000 -0.582 0.000 1.386 80 I HN 0.684 nan 8.210 nan 0.000 0.476 81 S N 6.641 122.352 115.700 0.019 0.000 2.499 81 S HA 0.640 5.110 4.470 0.000 0.000 0.279 81 S C -0.574 174.293 174.600 0.446 0.000 1.219 81 S CA -0.666 57.719 58.200 0.309 0.000 1.062 81 S CB 0.595 64.106 63.200 0.519 0.000 0.978 81 S HN 0.628 nan 8.310 nan 0.000 0.489 82 V N 3.255 123.408 119.914 0.398 0.000 2.435 82 V HA 0.987 5.107 4.120 0.000 0.000 0.290 82 V C 0.873 177.107 176.094 0.234 0.000 1.030 82 V CA 0.442 62.947 62.300 0.342 0.000 0.881 82 V CB 0.204 32.245 31.823 0.364 0.000 0.983 82 V HN 1.340 nan 8.190 nan 0.000 0.445 83 G N 2.683 111.505 108.800 0.036 0.000 2.713 83 G HA2 0.473 4.433 3.960 0.000 0.000 0.215 83 G HA3 0.473 4.433 3.960 0.000 0.000 0.215 83 G C 0.781 175.219 174.900 -0.769 0.000 1.265 83 G CA 0.175 45.152 45.100 -0.205 0.000 1.204 83 G HN 2.949 nan 8.290 nan 0.000 0.545 84 G N -0.780 107.476 108.800 -0.906 0.000 2.707 84 G HA2 0.169 4.129 3.960 0.000 0.000 0.686 84 G HA3 0.169 4.129 3.960 0.000 0.000 0.686 84 G C 0.456 174.997 174.900 -0.598 0.000 1.315 84 G CA 0.829 45.154 45.100 -1.292 0.000 0.832 84 G HN 1.282 nan 8.290 nan 0.000 0.573 85 E N 0.098 120.031 120.200 -0.444 0.000 2.114 85 E HA -0.180 4.170 4.350 0.000 0.000 0.199 85 E C 2.013 178.479 176.600 -0.224 0.000 1.008 85 E CA 1.628 57.864 56.400 -0.274 0.000 0.810 85 E CB -0.064 29.508 29.700 -0.213 0.000 0.739 85 E HN 0.492 nan 8.360 nan 0.000 0.456 86 K N 0.396 120.648 120.400 -0.245 0.000 2.410 86 K HA 0.116 4.436 4.320 0.000 0.000 0.200 86 K C 0.534 177.034 176.600 -0.167 0.000 1.023 86 K CA -0.188 55.993 56.287 -0.177 0.000 1.149 86 K CB 0.939 33.347 32.500 -0.153 0.000 0.859 86 K HN -0.006 nan 8.250 nan 0.000 0.514 87 G N 1.130 109.799 108.800 -0.218 0.000 2.544 87 G HA2 0.051 4.011 3.960 0.000 0.000 0.242 87 G HA3 0.051 4.011 3.960 0.000 0.000 0.242 87 G C 0.544 175.391 174.900 -0.088 0.000 1.247 87 G CA -0.128 44.876 45.100 -0.160 0.000 0.840 87 G HN 0.200 nan 8.290 nan 0.000 0.578 88 T N -1.483 113.044 114.554 -0.045 0.000 3.339 88 T HA 0.292 4.642 4.350 0.000 0.000 0.292 88 T C 0.232 174.933 174.700 0.003 0.000 1.012 88 T CA -0.389 61.696 62.100 -0.024 0.000 0.937 88 T CB 0.083 68.939 68.868 -0.019 0.000 1.164 88 T HN 0.251 nan 8.240 nan 0.000 0.509 89 V N 2.277 122.203 119.914 0.020 0.000 2.572 89 V HA 0.459 4.579 4.120 0.000 0.000 0.291 89 V C 0.269 176.377 176.094 0.023 0.000 1.039 89 V CA -0.059 62.276 62.300 0.060 0.000 1.055 89 V CB 1.079 32.981 31.823 0.132 0.000 0.969 89 V HN 0.575 nan 8.190 nan 0.000 0.482 90 S N 3.411 119.122 115.700 0.019 0.000 2.532 90 S HA 0.615 5.085 4.470 0.000 0.000 0.299 90 S C -0.559 174.021 174.600 -0.033 0.000 1.105 90 S CA -0.535 57.653 58.200 -0.020 0.000 1.018 90 S CB 1.887 65.074 63.200 -0.022 0.000 1.021 90 S HN 0.429 nan 8.310 nan 0.000 0.483 91 V N 4.579 124.444 119.914 -0.082 0.000 2.327 91 V HA 0.385 4.505 4.120 0.000 0.000 0.272 91 V C -0.413 175.658 176.094 -0.039 0.000 1.019 91 V CA -0.746 61.496 62.300 -0.097 0.000 0.814 91 V CB 0.469 32.134 31.823 -0.264 0.000 1.040 91 V HN 0.958 nan 8.190 nan 0.000 0.440 92 N N 1.284 119.934 118.700 -0.085 0.000 2.390 92 N HA 0.177 4.917 4.740 0.000 0.000 0.259 92 N C -0.324 174.824 175.510 -0.603 0.000 1.395 92 N CA 0.131 53.101 53.050 -0.132 0.000 0.852 92 N CB 1.042 39.483 38.487 -0.076 0.000 1.371 92 N HN 0.555 nan 8.380 nan 0.000 0.491 93 S N -2.826 112.419 115.700 -0.758 0.000 2.611 93 S HA 0.426 4.896 4.470 0.000 0.000 0.268 93 S C 0.298 174.601 174.600 -0.496 0.000 1.156 93 S CA -0.203 57.427 58.200 -0.949 0.000 0.817 93 S CB 1.121 64.075 63.200 -0.410 0.000 1.122 93 S HN -0.096 nan 8.310 nan 0.000 0.466 94 S N 0.493 116.052 115.700 -0.234 0.000 2.368 94 S HA -0.051 4.419 4.470 0.000 0.000 0.225 94 S C 2.101 176.710 174.600 0.015 0.000 1.030 94 S CA 1.770 59.991 58.200 0.035 0.000 0.999 94 S CB -1.177 62.065 63.200 0.070 0.000 0.844 94 S HN 1.156 nan 8.310 nan 0.000 0.459 95 A N 1.266 124.069 122.820 -0.029 0.000 1.908 95 A HA -0.090 4.230 4.320 0.000 0.000 0.218 95 A C 2.450 180.046 177.584 0.019 0.000 1.181 95 A CA 2.388 54.424 52.037 -0.002 0.000 0.627 95 A CB -1.230 17.760 19.000 -0.016 0.000 0.818 95 A HN 0.807 nan 8.150 nan 0.000 0.445 96 S N 0.032 115.726 115.700 -0.010 0.000 2.387 96 S HA 0.106 4.576 4.470 0.000 0.000 0.226 96 S C 2.101 176.756 174.600 0.091 0.000 1.026 96 S CA 1.209 59.428 58.200 0.030 0.000 0.972 96 S CB -0.668 62.523 63.200 -0.014 0.000 0.814 96 S HN 0.895 nan 8.310 nan 0.000 0.477 97 A N 1.950 124.816 122.820 0.077 0.000 1.883 97 A HA -0.064 4.256 4.320 0.000 0.000 0.217 97 A C 2.434 180.124 177.584 0.178 0.000 1.186 97 A CA 2.205 54.322 52.037 0.132 0.000 0.624 97 A CB -1.719 17.372 19.000 0.151 0.000 0.822 97 A HN 0.559 nan 8.150 nan 0.000 0.444 98 T N 0.634 115.264 114.554 0.127 0.000 2.777 98 T HA -0.118 4.232 4.350 0.000 0.000 0.266 98 T C 1.805 176.581 174.700 0.127 0.000 1.040 98 T CA 1.445 63.613 62.100 0.113 0.000 1.141 98 T CB -0.404 68.509 68.868 0.076 0.000 0.868 98 T HN 0.511 nan 8.240 nan 0.000 0.444 99 N N 0.819 119.595 118.700 0.127 0.000 2.166 99 N HA -0.023 4.717 4.740 0.000 0.000 0.186 99 N C 1.483 177.092 175.510 0.166 0.000 1.019 99 N CA 0.746 53.870 53.050 0.124 0.000 0.856 99 N CB -0.551 37.999 38.487 0.105 0.000 0.993 99 N HN 0.366 nan 8.380 nan 0.000 0.426 100 F N 1.692 121.679 119.950 0.062 0.000 2.075 100 F HA -0.072 4.455 4.527 0.000 0.000 0.297 100 F C 2.235 178.090 175.800 0.093 0.000 1.113 100 F CA 1.421 59.466 58.000 0.075 0.000 1.218 100 F CB -0.451 38.588 39.000 0.064 0.000 0.984 100 F HN 0.034 nan 8.300 nan 0.000 0.472 101 A N 0.514 123.488 122.820 0.257 0.000 1.883 101 A HA -0.232 4.088 4.320 0.000 0.000 0.217 101 A C 2.079 179.712 177.584 0.081 0.000 1.186 101 A CA 2.013 54.136 52.037 0.143 0.000 0.624 101 A CB -1.033 18.060 19.000 0.154 0.000 0.822 101 A HN 0.516 nan 8.150 nan 0.000 0.444 102 N N 0.448 119.203 118.700 0.091 0.000 2.084 102 N HA -0.148 4.592 4.740 0.000 0.000 0.190 102 N C 2.162 177.731 175.510 0.099 0.000 1.030 102 N CA 2.062 55.175 53.050 0.105 0.000 0.849 102 N CB -0.507 38.032 38.487 0.087 0.000 1.012 102 N HN 0.664 nan 8.380 nan 0.000 0.423 103 S N -0.005 115.720 115.700 0.042 0.000 2.371 103 S HA -0.005 4.465 4.470 0.000 0.000 0.224 103 S C 2.214 176.812 174.600 -0.003 0.000 1.029 103 S CA 0.792 59.008 58.200 0.027 0.000 0.978 103 S CB -0.720 62.493 63.200 0.023 0.000 0.833 103 S HN 0.025 nan 8.310 nan 0.000 0.466 104 V N 0.871 120.707 119.914 -0.131 0.000 2.343 104 V HA -0.160 3.960 4.120 0.000 0.000 0.247 104 V C 2.318 178.450 176.094 0.063 0.000 1.051 104 V CA 2.094 64.320 62.300 -0.124 0.000 1.036 104 V CB -1.065 30.522 31.823 -0.393 0.000 0.654 104 V HN 0.599 nan 8.190 nan 0.000 0.451 105 Y N 0.695 120.980 120.300 -0.025 0.000 2.242 105 Y HA -0.205 4.345 4.550 0.000 0.000 0.291 105 Y C 2.881 178.805 175.900 0.040 0.000 1.137 105 Y CA 1.587 59.700 58.100 0.021 0.000 1.181 105 Y CB -0.435 38.037 38.460 0.019 0.000 0.989 105 Y HN 0.223 nan 8.280 nan 0.000 0.527 106 S N -0.750 114.961 115.700 0.018 0.000 2.368 106 S HA -0.088 4.382 4.470 0.000 0.000 0.225 106 S C 1.116 175.700 174.600 -0.027 0.000 1.030 106 S CA 0.844 59.019 58.200 -0.043 0.000 0.999 106 S CB -0.837 62.386 63.200 0.037 0.000 0.844 106 S HN 0.102 nan 8.310 nan 0.000 0.459 110 E N 0.613 120.642 120.200 -0.284 0.000 2.077 110 E HA -0.073 4.277 4.350 0.000 0.000 0.193 110 E C 0.892 177.096 176.600 -0.659 0.000 0.989 110 E CA 1.771 57.899 56.400 -0.453 0.000 0.800 110 E CB -0.025 29.362 29.700 -0.523 0.000 0.746 110 E HN 0.431 nan 8.360 nan 0.000 0.452 111 Y N -1.519 118.556 120.300 -0.376 0.000 2.444 111 Y HA 0.365 4.915 4.550 0.000 0.000 0.249 111 Y C 1.360 176.855 175.900 -0.674 0.000 1.134 111 Y CA 0.247 57.997 58.100 -0.584 0.000 1.261 111 Y CB 1.111 38.972 38.460 -0.999 0.000 1.143 111 Y HN 0.174 nan 8.280 nan 0.000 0.523 112 G N 0.127 108.690 108.800 -0.395 0.000 2.160 112 G HA2 -0.286 3.674 3.960 0.000 0.000 0.244 112 G HA3 -0.286 3.674 3.960 0.000 0.000 0.244 112 G C -0.226 174.577 174.900 -0.162 0.000 1.022 112 G CA -0.443 44.504 45.100 -0.256 0.000 0.741 112 G HN 0.098 nan 8.290 nan 0.000 0.508 113 F N 0.871 120.808 119.950 -0.022 0.000 2.459 113 F HA 0.308 4.835 4.527 0.000 0.000 0.346 113 F C 1.519 177.304 175.800 -0.025 0.000 1.128 113 F CA -0.792 57.184 58.000 -0.040 0.000 1.268 113 F CB 0.549 39.529 39.000 -0.034 0.000 1.161 113 F HN 0.041 nan 8.300 nan 0.000 0.583 114 D N 0.917 121.433 120.400 0.193 0.000 2.363 114 D HA 0.200 4.840 4.640 0.000 0.000 0.220 114 D C 1.156 177.521 176.300 0.109 0.000 0.994 114 D CA 0.929 54.995 54.000 0.110 0.000 0.890 114 D CB 0.438 41.278 40.800 0.068 0.000 0.906 114 D HN 0.705 nan 8.370 nan 0.000 0.530 115 G N -0.472 108.402 108.800 0.122 0.000 2.367 115 G HA2 0.249 4.210 3.960 0.000 0.000 0.272 115 G HA3 0.249 4.210 3.960 0.000 0.000 0.272 115 G C -1.984 172.954 174.900 0.064 0.000 1.271 115 G CA -0.195 44.967 45.100 0.102 0.000 0.893 115 G HN 0.094 nan 8.290 nan 0.000 0.485 116 V N 0.054 120.010 119.914 0.071 0.000 2.925 116 V HA 0.739 4.860 4.120 0.000 0.000 0.311 116 V C -1.781 174.376 176.094 0.106 0.000 1.104 116 V CA -0.320 62.025 62.300 0.076 0.000 0.954 116 V CB 2.144 34.042 31.823 0.126 0.000 1.022 116 V HN 1.095 nan 8.190 nan 0.000 0.427 117 D N 4.588 125.066 120.400 0.129 0.000 2.391 117 D HA 0.455 5.095 4.640 0.000 0.000 0.245 117 D C -0.797 175.669 176.300 0.276 0.000 1.069 117 D CA -0.459 53.656 54.000 0.193 0.000 0.831 117 D CB 1.329 42.241 40.800 0.187 0.000 1.204 117 D HN 0.378 nan 8.370 nan 0.000 0.503 118 I N 3.768 124.508 120.570 0.283 0.000 2.301 118 I HA 0.209 4.379 4.170 0.000 0.000 0.292 118 I C 0.073 176.407 176.117 0.361 0.000 1.046 118 I CA -0.155 61.325 61.300 0.300 0.000 1.282 118 I CB 0.860 38.987 38.000 0.210 0.000 1.409 118 I HN 0.508 nan 8.210 nan 0.000 0.484 119 D N 6.532 127.123 120.400 0.318 0.000 2.895 119 D HA 0.231 4.871 4.640 0.000 0.000 0.350 119 D C -0.090 176.288 176.300 0.131 0.000 1.389 119 D CA -0.225 53.924 54.000 0.248 0.000 0.812 119 D CB 0.229 41.203 40.800 0.291 0.000 1.164 119 D HN 0.312 nan 8.370 nan 0.000 0.455 120 L N 1.088 122.425 121.223 0.190 0.000 2.462 120 L HA 0.231 4.571 4.340 0.000 0.000 0.272 120 L C 1.126 178.058 176.870 0.104 0.000 1.166 120 L CA 0.409 55.300 54.840 0.086 0.000 0.880 120 L CB 0.843 42.921 42.059 0.033 0.000 1.142 120 L HN 0.122 nan 8.230 nan 0.000 0.473 121 E N 1.755 121.946 120.200 -0.014 0.000 2.538 121 E HA 0.000 4.350 4.350 0.000 0.000 0.207 121 E C 0.244 176.824 176.600 -0.033 0.000 1.002 121 E CA -0.035 56.343 56.400 -0.037 0.000 0.952 121 E CB 0.353 29.981 29.700 -0.120 0.000 1.031 121 E HN 0.660 nan 8.360 nan 0.000 0.476 122 N N 0.654 119.340 118.700 -0.023 0.000 2.275 122 N HA 0.145 4.885 4.740 0.000 0.000 0.236 122 N C 0.261 175.762 175.510 -0.015 0.000 1.154 122 N CA 0.158 53.191 53.050 -0.028 0.000 0.866 122 N CB 1.261 39.724 38.487 -0.039 0.000 1.093 122 N HN 0.067 nan 8.380 nan 0.000 0.515 123 G N 0.184 108.987 108.800 0.005 0.000 2.465 123 G HA2 0.173 4.133 3.960 0.000 0.000 0.681 123 G HA3 0.173 4.133 3.960 0.000 0.000 0.681 123 G C -2.296 172.586 174.900 -0.029 0.000 1.340 123 G CA -0.894 44.206 45.100 -0.001 0.000 0.884 123 G HN 0.209 nan 8.290 nan 0.000 0.650 124 L N 1.985 123.174 121.223 -0.056 0.000 2.482 124 L HA 0.575 4.916 4.340 0.000 0.000 0.269 124 L C -0.985 175.811 176.870 -0.123 0.000 0.967 124 L CA -0.888 53.846 54.840 -0.176 0.000 0.851 124 L CB 1.606 43.422 42.059 -0.405 0.000 1.242 124 L HN 0.753 nan 8.230 nan 0.000 0.404 125 N N 7.129 125.767 118.700 -0.103 0.000 2.457 125 N HA 0.367 5.107 4.740 0.000 0.000 0.250 125 N C -1.936 173.523 175.510 -0.086 0.000 0.982 125 N CA -1.588 51.438 53.050 -0.042 0.000 0.941 125 N CB 1.999 40.521 38.487 0.059 0.000 1.120 125 N HN 0.373 nan 8.380 nan 0.000 0.505 126 P HA -0.040 nan 4.420 nan 0.000 0.221 126 P C 1.078 178.275 177.300 -0.172 0.000 1.150 126 P CA 0.988 64.014 63.100 -0.122 0.000 0.800 126 P CB 0.356 32.005 31.700 -0.084 0.000 0.787 127 T N -1.023 113.386 114.554 -0.242 0.000 2.708 127 T HA -0.100 4.250 4.350 0.000 0.000 0.266 127 T C 0.826 175.154 174.700 -0.619 0.000 1.037 127 T CA 1.413 63.227 62.100 -0.477 0.000 1.146 127 T CB -0.551 67.921 68.868 -0.661 0.000 0.865 127 T HN 0.038 nan 8.240 nan 0.000 0.435 131 Q N 1.580 121.352 119.800 -0.047 0.000 2.096 131 Q HA -0.053 4.287 4.340 0.000 0.000 0.204 131 Q C 2.350 178.377 176.000 0.045 0.000 0.982 131 Q CA 2.016 57.820 55.803 0.002 0.000 0.850 131 Q CB -0.255 28.499 28.738 0.026 0.000 0.901 131 Q HN 0.539 nan 8.270 nan 0.000 0.422 132 A N 0.780 123.631 122.820 0.051 0.000 1.877 132 A HA -0.166 4.154 4.320 0.000 0.000 0.216 132 A C 2.058 179.737 177.584 0.158 0.000 1.186 132 A CA 1.345 53.453 52.037 0.119 0.000 0.620 132 A CB -0.733 18.297 19.000 0.050 0.000 0.822 132 A HN 0.463 nan 8.150 nan 0.000 0.443 133 L N -1.208 120.073 121.223 0.096 0.000 2.093 133 L HA -0.143 4.197 4.340 0.000 0.000 0.208 133 L C 2.822 179.740 176.870 0.081 0.000 1.085 133 L CA 0.818 55.728 54.840 0.116 0.000 0.755 133 L CB -0.445 41.658 42.059 0.073 0.000 0.904 133 L HN 0.257 nan 8.230 nan 0.000 0.435 134 R N 0.221 120.751 120.500 0.050 0.000 2.092 134 R HA -0.059 4.281 4.340 0.000 0.000 0.231 134 R C 2.314 178.633 176.300 0.030 0.000 1.119 134 R CA 1.392 57.511 56.100 0.033 0.000 0.970 134 R CB -0.907 29.404 30.300 0.018 0.000 0.864 134 R HN 0.336 nan 8.270 nan 0.000 0.440 135 A N 1.225 124.072 122.820 0.046 0.000 1.902 135 A HA -0.151 4.170 4.320 0.000 0.000 0.217 135 A C 2.184 179.775 177.584 0.012 0.000 1.181 135 A CA 1.173 53.231 52.037 0.034 0.000 0.623 135 A CB -0.524 18.513 19.000 0.062 0.000 0.818 135 A HN 0.212 nan 8.150 nan 0.000 0.443 136 L N -0.207 121.051 121.223 0.058 0.000 2.027 136 L HA -0.083 4.257 4.340 0.000 0.000 0.206 136 L C 2.599 179.465 176.870 -0.007 0.000 1.074 136 L CA 2.580 57.445 54.840 0.042 0.000 0.745 136 L CB -0.893 41.248 42.059 0.137 0.000 0.898 136 L HN 0.349 nan 8.230 nan 0.000 0.433 137 S N -0.757 114.957 115.700 0.025 0.000 2.383 137 S HA -0.202 4.268 4.470 0.000 0.000 0.229 137 S C 2.163 176.746 174.600 -0.029 0.000 1.030 137 S CA 1.273 59.481 58.200 0.013 0.000 1.002 137 S CB -0.479 62.738 63.200 0.029 0.000 0.829 137 S HN 0.651 nan 8.310 nan 0.000 0.467 138 A N 1.067 123.861 122.820 -0.043 0.000 1.933 138 A HA -0.110 4.210 4.320 0.000 0.000 0.218 138 A C 2.121 179.627 177.584 -0.131 0.000 1.175 138 A CA 1.689 53.689 52.037 -0.063 0.000 0.628 138 A CB -0.463 18.508 19.000 -0.048 0.000 0.814 138 A HN 0.667 nan 8.150 nan 0.000 0.444 139 K N -0.616 119.638 120.400 -0.243 0.000 2.076 139 K HA 0.117 4.437 4.320 0.000 0.000 0.204 139 K C 2.108 178.423 176.600 -0.475 0.000 1.051 139 K CA 1.084 57.052 56.287 -0.532 0.000 0.949 139 K CB -0.181 31.703 32.500 -1.026 0.000 0.726 139 K HN 0.394 nan 8.250 nan 0.000 0.443 140 A N 0.974 123.654 122.820 -0.232 0.000 2.095 140 A HA 0.318 4.639 4.320 0.000 0.000 0.212 140 A C 0.906 178.527 177.584 0.061 0.000 1.162 140 A CA 0.766 52.839 52.037 0.061 0.000 0.753 140 A CB -0.166 18.947 19.000 0.187 0.000 0.840 140 A HN 0.376 nan 8.150 nan 0.000 0.468 141 G N -0.521 108.286 108.800 0.012 0.000 2.757 141 G HA2 -0.099 3.861 3.960 0.000 0.000 0.638 141 G HA3 -0.099 3.861 3.960 0.000 0.000 0.638 141 G C -1.349 173.571 174.900 0.033 0.000 1.344 141 G CA -0.199 44.914 45.100 0.022 0.000 0.855 141 G HN 0.217 nan 8.290 nan 0.000 0.537 142 P HA 0.130 nan 4.420 nan 0.000 0.237 142 P C 0.184 177.505 177.300 0.035 0.000 1.178 142 P CA 0.914 64.031 63.100 0.029 0.000 0.766 142 P CB 0.095 31.809 31.700 0.023 0.000 0.876 146 L N 7.040 128.307 121.223 0.074 0.000 2.406 146 L HA 0.795 5.135 4.340 0.000 0.000 0.270 146 L C -0.048 176.876 176.870 0.091 0.000 0.982 146 L CA 0.287 55.181 54.840 0.090 0.000 0.843 146 L CB 1.597 43.711 42.059 0.090 0.000 1.225 146 L HN 0.850 nan 8.230 nan 0.000 0.412 150 P HA 0.129 nan 4.420 nan 0.000 0.270 150 P C -0.128 176.809 177.300 -0.604 0.000 1.223 150 P CA 0.434 62.895 63.100 -1.065 0.000 0.785 150 P CB 0.613 31.793 31.700 -0.867 0.000 0.923 151 Q N -0.292 119.191 119.800 -0.529 0.000 2.318 151 Q HA 0.123 4.463 4.340 0.000 0.000 0.222 151 Q C 1.718 177.511 176.000 -0.345 0.000 1.003 151 Q CA -0.092 55.479 55.803 -0.387 0.000 0.936 151 Q CB 0.267 28.837 28.738 -0.281 0.000 1.204 151 Q HN 0.517 nan 8.270 nan 0.000 0.524 152 T N -2.170 112.206 114.554 -0.297 0.000 2.833 152 T HA -0.173 4.177 4.350 0.000 0.000 0.269 152 T C 1.723 176.313 174.700 -0.183 0.000 1.054 152 T CA 1.685 63.614 62.100 -0.285 0.000 1.135 152 T CB -0.557 68.188 68.868 -0.204 0.000 0.869 152 T HN 0.693 nan 8.240 nan 0.000 0.466 153 I N -0.694 119.800 120.570 -0.126 0.000 2.700 153 I HA 0.054 4.224 4.170 0.000 0.000 0.261 153 I C 0.256 176.344 176.117 -0.048 0.000 1.219 153 I CA 0.571 61.829 61.300 -0.069 0.000 1.463 153 I CB -0.571 37.400 38.000 -0.048 0.000 1.092 153 I HN 0.053 nan 8.210 nan 0.000 0.452 157 S N -1.381 114.350 115.700 0.051 0.000 2.643 157 S HA 0.340 4.810 4.470 0.000 0.000 0.270 157 S C 0.744 175.136 174.600 -0.347 0.000 1.166 157 S CA 0.210 58.347 58.200 -0.105 0.000 0.815 157 S CB 1.089 64.227 63.200 -0.103 0.000 1.139 157 S HN 0.063 nan 8.310 nan 0.000 0.472 158 T N -1.036 113.090 114.554 -0.714 0.000 3.098 158 T HA -0.021 4.329 4.350 0.000 0.000 0.266 158 T C 1.024 175.481 174.700 -0.404 0.000 1.145 158 T CA 0.880 62.342 62.100 -1.062 0.000 1.092 158 T CB -0.438 67.952 68.868 -0.797 0.000 0.908 158 T HN 0.507 nan 8.240 nan 0.000 0.526 159 Q N 1.201 120.871 119.800 -0.215 0.000 2.432 159 Q HA 0.269 4.609 4.340 0.000 0.000 0.205 159 Q C 1.388 177.380 176.000 -0.012 0.000 0.945 159 Q CA 0.267 56.016 55.803 -0.090 0.000 0.924 159 Q CB -0.567 28.128 28.738 -0.072 0.000 1.016 159 Q HN 0.684 nan 8.270 nan 0.000 0.503 160 G N -0.070 108.756 108.800 0.044 0.000 2.491 160 G HA2 0.244 4.204 3.960 0.000 0.000 0.238 160 G HA3 0.244 4.204 3.960 0.000 0.000 0.238 160 G C 1.065 176.044 174.900 0.131 0.000 1.277 160 G CA 0.123 45.290 45.100 0.111 0.000 0.851 160 G HN 0.238 nan 8.290 nan 0.000 0.573 161 G N 0.366 109.228 108.800 0.104 0.000 2.446 161 G HA2 -0.259 3.701 3.960 0.000 0.000 0.217 161 G HA3 -0.259 3.701 3.960 0.000 0.000 0.217 161 G C 1.401 176.334 174.900 0.055 0.000 1.168 161 G CA 0.991 46.120 45.100 0.049 0.000 0.771 161 G HN 0.616 nan 8.290 nan 0.000 0.551 162 Y N -0.497 119.818 120.300 0.027 0.000 2.165 162 Y HA -0.051 4.499 4.550 0.000 0.000 0.286 162 Y C 2.440 178.382 175.900 0.071 0.000 1.155 162 Y CA 1.456 59.566 58.100 0.017 0.000 1.164 162 Y CB -0.415 38.028 38.460 -0.028 0.000 0.978 162 Y HN 0.242 nan 8.280 nan 0.000 0.513 163 F N -0.001 120.019 119.950 0.117 0.000 2.113 163 F HA -0.298 4.229 4.527 0.000 0.000 0.297 163 F C 2.596 178.409 175.800 0.022 0.000 1.103 163 F CA 1.151 59.184 58.000 0.054 0.000 1.248 163 F CB -0.037 38.975 39.000 0.020 0.000 0.999 163 F HN 0.041 nan 8.300 nan 0.000 0.475 164 Q N 0.328 120.279 119.800 0.253 0.000 2.084 164 Q HA -0.166 4.174 4.340 0.000 0.000 0.202 164 Q C 1.913 177.961 176.000 0.081 0.000 0.978 164 Q CA 2.599 58.467 55.803 0.108 0.000 0.844 164 Q CB -0.741 28.014 28.738 0.029 0.000 0.898 164 Q HN 0.303 nan 8.270 nan 0.000 0.426 165 T N 0.307 114.891 114.554 0.050 0.000 2.708 165 T HA -0.130 4.220 4.350 0.000 0.000 0.266 165 T C 1.752 176.475 174.700 0.039 0.000 1.037 165 T CA 1.515 63.614 62.100 -0.002 0.000 1.146 165 T CB -0.737 68.080 68.868 -0.086 0.000 0.865 165 T HN 0.468 nan 8.240 nan 0.000 0.435 166 A N 1.332 124.200 122.820 0.081 0.000 1.892 166 A HA -0.065 4.255 4.320 0.000 0.000 0.218 166 A C 2.334 179.975 177.584 0.095 0.000 1.188 166 A CA 1.436 53.520 52.037 0.077 0.000 0.631 166 A CB -0.983 18.041 19.000 0.041 0.000 0.822 166 A HN 0.483 nan 8.150 nan 0.000 0.447 167 L N -0.482 120.834 121.223 0.155 0.000 2.046 167 L HA -0.197 4.143 4.340 0.000 0.000 0.208 167 L C 2.264 179.176 176.870 0.070 0.000 1.077 167 L CA 1.232 56.151 54.840 0.133 0.000 0.747 167 L CB -0.634 41.518 42.059 0.155 0.000 0.896 167 L HN 0.350 nan 8.230 nan 0.000 0.432 168 N N -0.049 118.681 118.700 0.050 0.000 2.223 168 N HA -0.123 4.617 4.740 0.000 0.000 0.185 168 N C 1.339 176.862 175.510 0.021 0.000 1.016 168 N CA 1.578 54.640 53.050 0.020 0.000 0.863 168 N CB -0.160 38.325 38.487 -0.003 0.000 0.983 168 N HN 0.346 nan 8.380 nan 0.000 0.429 169 V N -0.772 119.160 119.914 0.029 0.000 3.099 169 V HA 0.225 4.345 4.120 0.000 0.000 0.356 169 V C 1.489 177.607 176.094 0.039 0.000 1.364 169 V CA -0.298 62.021 62.300 0.030 0.000 1.229 169 V CB -0.333 31.507 31.823 0.029 0.000 1.227 169 V HN 0.157 nan 8.190 nan 0.000 0.493 170 K N 1.724 122.151 120.400 0.044 0.000 2.152 170 K HA -0.210 4.110 4.320 0.000 0.000 0.206 170 K C 1.439 178.063 176.600 0.040 0.000 1.048 170 K CA 2.103 58.418 56.287 0.047 0.000 0.933 170 K CB -0.582 31.952 32.500 0.056 0.000 0.721 170 K HN 0.651 nan 8.250 nan 0.000 0.447 171 D N 1.842 122.263 120.400 0.035 0.000 2.371 171 D HA -0.124 4.516 4.640 0.000 0.000 0.221 171 D C 1.683 178.002 176.300 0.032 0.000 0.986 171 D CA 0.903 54.922 54.000 0.031 0.000 0.899 171 D CB -0.100 40.716 40.800 0.026 0.000 0.902 171 D HN 0.702 nan 8.370 nan 0.000 0.530 172 I N -2.699 117.892 120.570 0.036 0.000 4.240 172 I HA 0.288 4.458 4.170 0.000 0.000 0.331 172 I C 0.030 176.175 176.117 0.047 0.000 1.381 172 I CA -0.718 60.606 61.300 0.040 0.000 1.136 172 I CB 0.313 38.338 38.000 0.041 0.000 1.137 172 I HN -0.203 nan 8.210 nan 0.000 0.411 173 L N 1.686 122.937 121.223 0.046 0.000 2.290 173 L HA 0.446 4.787 4.340 0.000 0.000 0.284 173 L C 0.990 177.889 176.870 0.048 0.000 1.078 173 L CA 0.692 55.562 54.840 0.051 0.000 0.815 173 L CB 1.339 43.426 42.059 0.048 0.000 1.162 173 L HN 0.110 nan 8.230 nan 0.000 0.435 174 T N 3.394 117.980 114.554 0.054 0.000 2.755 174 T HA 0.127 4.477 4.350 0.000 0.000 0.251 174 T C 0.065 174.795 174.700 0.050 0.000 1.044 174 T CA 1.162 63.292 62.100 0.050 0.000 1.154 174 T CB 0.032 68.933 68.868 0.054 0.000 0.866 174 T HN 0.412 nan 8.240 nan 0.000 0.416 175 V N 1.011 120.961 119.914 0.060 0.000 3.000 175 V HA 0.483 4.603 4.120 0.000 0.000 0.300 175 V C -1.840 174.294 176.094 0.067 0.000 1.251 175 V CA -0.951 61.386 62.300 0.060 0.000 0.972 175 V CB 2.364 34.232 31.823 0.075 0.000 1.065 175 V HN 0.073 nan 8.190 nan 0.000 0.431 176 V N 7.253 127.192 119.914 0.040 0.000 2.334 176 V HA 0.498 4.618 4.120 0.000 0.000 0.267 176 V C 0.381 176.512 176.094 0.061 0.000 1.040 176 V CA -0.483 61.832 62.300 0.025 0.000 0.866 176 V CB 0.707 32.490 31.823 -0.066 0.000 1.019 176 V HN 0.875 nan 8.190 nan 0.000 0.468 180 Y N 2.233 122.524 120.300 -0.015 0.000 3.040 180 Y HA 0.171 4.721 4.550 0.000 0.000 0.392 180 Y C -0.193 175.958 175.900 0.419 0.000 1.105 180 Y CA -0.043 58.207 58.100 0.251 0.000 1.950 180 Y CB -0.248 38.398 38.460 0.309 0.000 2.014 180 Y HN 0.459 nan 8.280 nan 0.000 0.433 181 Y N -4.172 116.280 120.300 0.253 0.000 2.750 181 Y HA 0.338 4.888 4.550 0.000 0.000 0.335 181 Y C -0.112 175.813 175.900 0.042 0.000 1.252 181 Y CA -2.532 55.641 58.100 0.122 0.000 1.064 181 Y CB 0.290 38.818 38.460 0.113 0.000 1.321 181 Y HN -0.046 nan 8.280 nan 0.000 0.451 182 N N -0.078 118.756 118.700 0.223 0.000 2.716 182 N HA -0.205 4.535 4.740 0.000 0.000 0.250 182 N C -0.752 174.760 175.510 0.003 0.000 1.033 182 N CA 1.325 54.419 53.050 0.075 0.000 0.727 182 N CB -0.939 37.578 38.487 0.051 0.000 0.950 182 N HN 0.766 nan 8.380 nan 0.000 0.541 183 S N -1.360 114.350 115.700 0.016 0.000 2.521 183 S HA 0.721 5.191 4.470 0.000 0.000 0.295 183 S C 0.747 175.354 174.600 0.012 0.000 1.098 183 S CA -0.046 58.176 58.200 0.037 0.000 0.999 183 S CB 1.586 64.902 63.200 0.193 0.000 1.034 183 S HN 0.404 nan 8.310 nan 0.000 0.483 184 G N 2.095 110.913 108.800 0.030 0.000 2.683 184 G HA2 0.395 4.355 3.960 0.000 0.000 0.260 184 G HA3 0.395 4.355 3.960 0.000 0.000 0.260 184 G C 0.551 175.505 174.900 0.089 0.000 1.238 184 G CA 0.059 45.176 45.100 0.029 0.000 0.934 184 G HN 0.979 nan 8.290 nan 0.000 0.534 188 G N -0.403 108.489 108.800 0.152 0.000 2.537 188 G HA2 0.410 4.370 3.960 0.000 0.000 0.297 188 G HA3 0.410 4.370 3.960 0.000 0.000 0.297 188 G C 1.117 175.975 174.900 -0.070 0.000 1.310 188 G CA 0.134 45.196 45.100 -0.063 0.000 1.027 188 G HN 1.007 nan 8.290 nan 0.000 0.505 189 c N -1.054 117.446 118.600 -0.166 0.000 2.449 189 c HA 0.040 4.610 4.570 0.000 0.000 0.283 189 c C 1.657 175.785 174.090 0.063 0.000 1.453 189 c CA 0.825 57.140 56.329 -0.023 0.000 1.779 189 c CB -1.007 41.517 42.510 0.022 0.000 1.779 189 c HN 0.638 nan 8.230 nan 0.000 0.546 190 D N 0.031 120.488 120.400 0.094 0.000 2.340 190 D HA 0.240 4.880 4.640 0.000 0.000 0.220 190 D C 1.678 178.053 176.300 0.124 0.000 1.039 190 D CA 0.658 54.766 54.000 0.180 0.000 0.866 190 D CB -0.671 40.327 40.800 0.330 0.000 0.913 190 D HN 0.778 nan 8.370 nan 0.000 0.523 191 G N 0.172 109.024 108.800 0.087 0.000 2.159 191 G HA2 -0.304 3.656 3.960 0.000 0.000 0.256 191 G HA3 -0.304 3.656 3.960 0.000 0.000 0.256 191 G C 0.125 175.048 174.900 0.038 0.000 0.977 191 G CA 0.279 45.412 45.100 0.054 0.000 0.652 191 G HN 0.475 nan 8.290 nan 0.000 0.531 192 K N -0.260 120.173 120.400 0.056 0.000 2.095 192 K HA 0.636 4.956 4.320 0.000 0.000 0.252 192 K C 0.196 176.670 176.600 -0.210 0.000 0.977 192 K CA -0.876 55.356 56.287 -0.091 0.000 0.900 192 K CB 2.344 34.753 32.500 -0.151 0.000 1.060 192 K HN 0.003 nan 8.250 nan 0.000 0.449 193 V N 2.876 122.610 119.914 -0.301 0.000 2.461 193 V HA 0.203 4.323 4.120 0.000 0.000 0.275 193 V C -0.858 174.980 176.094 -0.427 0.000 1.047 193 V CA -0.270 61.904 62.300 -0.210 0.000 0.955 193 V CB -0.161 31.599 31.823 -0.106 0.000 0.988 193 V HN 0.536 nan 8.190 nan 0.000 0.471 194 Y N 2.092 122.462 120.300 0.117 0.000 2.570 194 Y HA 0.778 5.328 4.550 0.000 0.000 0.345 194 Y C 0.308 176.388 175.900 0.300 0.000 1.014 194 Y CA -0.779 57.444 58.100 0.204 0.000 1.063 194 Y CB 2.052 40.654 38.460 0.237 0.000 1.272 194 Y HN 0.673 nan 8.280 nan 0.000 0.477 195 A N 1.544 124.569 122.820 0.341 0.000 2.355 195 A HA 0.540 4.860 4.320 0.000 0.000 0.324 195 A C -0.785 176.499 177.584 -0.499 0.000 1.117 195 A CA -0.975 51.047 52.037 -0.025 0.000 0.785 195 A CB 0.923 19.906 19.000 -0.028 0.000 1.254 195 A HN 0.774 nan 8.150 nan 0.000 0.453 196 Q N 0.801 119.942 119.800 -1.098 0.000 2.479 196 Q HA 0.405 4.745 4.340 0.000 0.000 0.267 196 Q C 0.749 176.498 176.000 -0.419 0.000 1.071 196 Q CA 0.381 55.435 55.803 -1.250 0.000 0.935 196 Q CB 0.233 28.459 28.738 -0.853 0.000 1.295 196 Q HN 2.215 nan 8.270 nan 0.000 0.476 197 G N 0.565 109.235 108.800 -0.217 0.000 2.136 197 G HA2 -0.267 3.693 3.960 0.000 0.000 0.242 197 G HA3 -0.267 3.693 3.960 0.000 0.000 0.242 197 G C 0.016 174.899 174.900 -0.027 0.000 0.989 197 G CA 0.313 45.368 45.100 -0.075 0.000 0.682 197 G HN 1.220 nan 8.290 nan 0.000 0.522 198 T N -3.922 110.644 114.554 0.020 0.000 2.906 198 T HA 0.656 5.006 4.350 0.000 0.000 0.295 198 T C 1.018 175.779 174.700 0.102 0.000 1.061 198 T CA 0.245 62.387 62.100 0.070 0.000 1.000 198 T CB 2.156 71.094 68.868 0.116 0.000 1.103 198 T HN 1.074 nan 8.240 nan 0.000 0.486 199 V N 0.923 120.877 119.914 0.067 0.000 2.407 199 V HA -0.126 3.994 4.120 0.000 0.000 0.248 199 V C 1.856 177.990 176.094 0.067 0.000 1.055 199 V CA 2.270 64.598 62.300 0.047 0.000 1.049 199 V CB -0.807 31.031 31.823 0.026 0.000 0.662 199 V HN 0.944 nan 8.190 nan 0.000 0.455 200 D N -0.716 119.742 120.400 0.097 0.000 2.178 200 D HA -0.148 4.492 4.640 0.000 0.000 0.202 200 D C 1.804 178.010 176.300 -0.157 0.000 0.974 200 D CA 1.250 55.249 54.000 -0.002 0.000 0.841 200 D CB -0.285 40.588 40.800 0.121 0.000 0.953 200 D HN 0.565 nan 8.370 nan 0.000 0.478 201 F N 1.289 121.190 119.950 -0.081 0.000 2.134 201 F HA -0.126 4.401 4.527 0.000 0.000 0.299 201 F C 2.062 177.865 175.800 0.004 0.000 1.097 201 F CA 1.070 59.056 58.000 -0.023 0.000 1.264 201 F CB -0.177 38.885 39.000 0.103 0.000 1.001 201 F HN -0.098 nan 8.300 nan 0.000 0.479 202 L N -0.616 120.675 121.223 0.112 0.000 2.005 202 L HA -0.207 4.133 4.340 0.000 0.000 0.207 202 L C 2.604 179.390 176.870 -0.141 0.000 1.072 202 L CA 1.928 56.688 54.840 -0.134 0.000 0.744 202 L CB -1.595 40.343 42.059 -0.202 0.000 0.895 202 L HN 0.253 nan 8.230 nan 0.000 0.433 203 T N -2.343 112.157 114.554 -0.090 0.000 2.812 203 T HA -0.031 4.319 4.350 0.000 0.000 0.264 203 T C 1.971 176.578 174.700 -0.155 0.000 1.042 203 T CA 0.829 62.924 62.100 -0.009 0.000 1.140 203 T CB -0.347 68.633 68.868 0.187 0.000 0.870 203 T HN 0.277 nan 8.240 nan 0.000 0.445 204 A N 1.059 123.522 122.820 -0.595 0.000 1.969 204 A HA 0.231 4.552 4.320 0.000 0.000 0.218 204 A C 2.238 179.456 177.584 -0.610 0.000 1.169 204 A CA 1.030 52.345 52.037 -1.205 0.000 0.635 204 A CB -0.692 17.207 19.000 -1.835 0.000 0.810 204 A HN 0.433 nan 8.150 nan 0.000 0.445 205 L N -0.820 120.161 121.223 -0.402 0.000 2.162 205 L HA 0.100 4.440 4.340 0.000 0.000 0.205 205 L C 2.895 179.705 176.870 -0.100 0.000 1.086 205 L CA 1.497 56.176 54.840 -0.268 0.000 0.778 205 L CB -0.764 41.053 42.059 -0.403 0.000 0.928 205 L HN 0.337 nan 8.230 nan 0.000 0.446 206 A N -1.276 121.560 122.820 0.028 0.000 1.940 206 A HA -0.305 4.015 4.320 0.000 0.000 0.219 206 A C 2.546 180.093 177.584 -0.062 0.000 1.176 206 A CA 1.777 53.834 52.037 0.033 0.000 0.631 206 A CB -1.474 17.532 19.000 0.011 0.000 0.814 206 A HN 0.579 nan 8.150 nan 0.000 0.446 207 c N -0.255 118.306 118.600 -0.065 0.000 2.413 207 c HA -0.129 4.441 4.570 0.000 0.000 0.277 207 c C 2.518 176.608 174.090 -0.000 0.000 1.265 207 c CA 1.147 57.465 56.329 -0.017 0.000 1.752 207 c CB -1.512 41.044 42.510 0.076 0.000 1.998 207 c HN 0.596 nan 8.230 nan 0.000 0.489 208 I N 0.446 121.011 120.570 -0.009 0.000 2.226 208 I HA -0.258 3.912 4.170 0.000 0.000 0.245 208 I C 2.751 178.984 176.117 0.193 0.000 1.100 208 I CA 1.836 63.183 61.300 0.078 0.000 1.374 208 I CB -0.634 37.411 38.000 0.075 0.000 1.057 208 I HN 0.493 nan 8.210 nan 0.000 0.413 209 Q N 0.550 120.403 119.800 0.088 0.000 2.046 209 Q HA -0.140 4.200 4.340 0.000 0.000 0.200 209 Q C 2.382 178.410 176.000 0.047 0.000 0.975 209 Q CA 1.317 57.138 55.803 0.030 0.000 0.836 209 Q CB -0.145 28.477 28.738 -0.192 0.000 0.896 209 Q HN 0.498 nan 8.270 nan 0.000 0.428 210 L N 0.523 121.698 121.223 -0.080 0.000 2.141 210 L HA -0.157 4.183 4.340 0.000 0.000 0.209 210 L C 1.702 178.568 176.870 -0.007 0.000 1.094 210 L CA 1.077 55.797 54.840 -0.201 0.000 0.763 210 L CB -0.149 41.468 42.059 -0.737 0.000 0.908 210 L HN 0.207 nan 8.230 nan 0.000 0.437 211 E N -0.515 119.726 120.200 0.068 0.000 2.479 211 E HA 0.042 4.392 4.350 0.000 0.000 0.193 211 E C 1.609 178.279 176.600 0.117 0.000 1.049 211 E CA 0.386 56.862 56.400 0.126 0.000 0.870 211 E CB 0.317 30.096 29.700 0.131 0.000 0.944 211 E HN 0.442 nan 8.360 nan 0.000 0.492 212 G N -0.077 108.824 108.800 0.169 0.000 3.575 212 G HA2 0.327 4.287 3.960 0.000 0.000 0.273 212 G HA3 0.327 4.287 3.960 0.000 0.000 0.273 212 G C 0.863 175.878 174.900 0.192 0.000 1.053 212 G CA 0.102 45.294 45.100 0.153 0.000 0.803 212 G HN 0.291 nan 8.290 nan 0.000 0.528 213 G N -0.305 108.602 108.800 0.179 0.000 2.192 213 G HA2 -0.206 3.754 3.960 0.000 0.000 0.193 213 G HA3 -0.206 3.754 3.960 0.000 0.000 0.193 213 G C 0.255 175.248 174.900 0.155 0.000 0.999 213 G CA -0.234 44.956 45.100 0.150 0.000 0.659 213 G HN 0.390 nan 8.290 nan 0.000 0.503 214 L N 1.424 122.741 121.223 0.157 0.000 2.350 214 L HA 0.715 5.055 4.340 0.000 0.000 0.275 214 L C 1.177 178.082 176.870 0.058 0.000 1.099 214 L CA -0.377 54.510 54.840 0.078 0.000 0.808 214 L CB 1.455 43.514 42.059 -0.001 0.000 1.149 214 L HN 0.309 nan 8.230 nan 0.000 0.442 215 A N 4.411 127.262 122.820 0.053 0.000 2.386 215 A HA 0.320 4.641 4.320 0.000 0.000 0.248 215 A C -1.683 175.928 177.584 0.046 0.000 1.082 215 A CA -1.029 51.045 52.037 0.061 0.000 0.789 215 A CB -0.023 19.010 19.000 0.055 0.000 1.025 215 A HN 0.620 nan 8.150 nan 0.000 0.490 216 P HA -0.168 nan 4.420 nan 0.000 0.216 216 P C 1.557 178.890 177.300 0.054 0.000 1.150 216 P CA 2.054 65.196 63.100 0.070 0.000 0.837 216 P CB 0.014 31.820 31.700 0.177 0.000 0.786 217 S N -1.354 114.373 115.700 0.045 0.000 2.547 217 S HA -0.131 4.339 4.470 0.000 0.000 0.235 217 S C 1.542 176.159 174.600 0.029 0.000 0.980 217 S CA 0.779 58.993 58.200 0.024 0.000 0.941 217 S CB -0.951 62.251 63.200 0.002 0.000 0.763 217 S HN 0.281 nan 8.310 nan 0.000 0.532 218 Q N 0.388 120.204 119.800 0.027 0.000 2.220 218 Q HA 0.344 4.684 4.340 0.000 0.000 0.205 218 Q C -0.919 175.087 176.000 0.009 0.000 0.865 218 Q CA -0.121 55.695 55.803 0.021 0.000 0.960 218 Q CB 1.000 29.747 28.738 0.015 0.000 1.097 218 Q HN 0.375 nan 8.270 nan 0.000 0.493 219 V N 0.435 120.359 119.914 0.016 0.000 2.444 219 V HA 0.679 4.799 4.120 0.000 0.000 0.294 219 V C 0.092 176.222 176.094 0.060 0.000 1.022 219 V CA -0.820 61.488 62.300 0.014 0.000 0.850 219 V CB 1.596 33.401 31.823 -0.031 0.000 0.992 219 V HN 0.193 nan 8.190 nan 0.000 0.426 220 G N 4.046 112.905 108.800 0.099 0.000 2.524 220 G HA2 0.707 4.667 3.960 0.000 0.000 0.310 220 G HA3 0.707 4.667 3.960 0.000 0.000 0.310 220 G C -1.171 173.838 174.900 0.180 0.000 1.279 220 G CA -0.790 44.392 45.100 0.136 0.000 0.974 220 G HN 0.606 nan 8.290 nan 0.000 0.484 221 L N 2.139 123.433 121.223 0.117 0.000 2.259 221 L HA 0.479 4.819 4.340 0.000 0.000 0.288 221 L C 0.889 177.899 176.870 0.234 0.000 1.051 221 L CA -0.670 54.167 54.840 -0.004 0.000 0.824 221 L CB 1.179 43.127 42.059 -0.185 0.000 1.206 221 L HN 0.579 nan 8.230 nan 0.000 0.429 222 G N 4.947 114.011 108.800 0.439 0.000 2.322 222 G HA2 0.592 4.552 3.960 0.000 0.000 0.309 222 G HA3 0.592 4.552 3.960 0.000 0.000 0.309 222 G C -0.622 174.660 174.900 0.637 0.000 1.121 222 G CA -0.290 45.124 45.100 0.524 0.000 0.886 222 G HN 0.233 nan 8.290 nan 0.000 0.447 223 L N 2.464 123.951 121.223 0.441 0.000 2.359 223 L HA 0.555 4.895 4.340 0.000 0.000 0.256 223 L C -2.397 174.301 176.870 -0.286 0.000 1.026 223 L CA -2.066 52.915 54.840 0.235 0.000 0.828 223 L CB 2.425 44.683 42.059 0.331 0.000 1.406 223 L HN 0.283 nan 8.230 nan 0.000 0.413 224 P HA 0.191 nan 4.420 nan 0.000 0.275 224 P C 0.066 177.199 177.300 -0.278 0.000 1.227 224 P CA -0.177 62.666 63.100 -0.429 0.000 0.781 224 P CB 0.794 32.327 31.700 -0.279 0.000 0.906 225 A N 2.211 124.825 122.820 -0.343 0.000 2.015 225 A HA 0.083 4.403 4.320 0.000 0.000 0.219 225 A C 0.889 178.485 177.584 0.020 0.000 1.163 225 A CA 1.768 53.570 52.037 -0.391 0.000 0.646 225 A CB -0.654 18.220 19.000 -0.211 0.000 0.806 225 A HN 0.668 nan 8.150 nan 0.000 0.448 226 S N -3.835 111.809 115.700 -0.093 0.000 2.643 226 S HA 0.340 4.810 4.470 0.000 0.000 0.270 226 S C 0.577 174.790 174.600 -0.646 0.000 1.166 226 S CA 0.373 58.299 58.200 -0.456 0.000 0.815 226 S CB 0.470 63.510 63.200 -0.266 0.000 1.139 226 S HN 0.616 nan 8.310 nan 0.000 0.472 227 T N -0.750 113.306 114.554 -0.830 0.000 3.007 227 T HA 0.035 4.385 4.350 0.000 0.000 0.270 227 T C 1.370 175.821 174.700 -0.415 0.000 1.107 227 T CA 0.714 62.518 62.100 -0.494 0.000 1.118 227 T CB -0.513 68.133 68.868 -0.370 0.000 0.889 227 T HN 0.632 nan 8.240 nan 0.000 0.506 228 R N 0.716 120.890 120.500 -0.544 0.000 2.236 228 R HA 0.352 4.692 4.340 0.000 0.000 0.208 228 R C 2.530 178.119 176.300 -1.186 0.000 1.036 228 R CA 0.743 56.365 56.100 -0.796 0.000 1.001 228 R CB -0.202 29.563 30.300 -0.891 0.000 0.896 228 R HN 0.504 nan 8.270 nan 0.000 0.464 229 A N 0.635 122.892 122.820 -0.939 0.000 2.178 229 A HA 0.406 4.726 4.320 0.000 0.000 0.211 229 A C 0.696 178.160 177.584 -0.201 0.000 1.157 229 A CA 0.690 52.253 52.037 -0.791 0.000 0.780 229 A CB 0.334 19.108 19.000 -0.378 0.000 0.828 229 A HN 0.264 nan 8.150 nan 0.000 0.476 230 A N -2.793 119.900 122.820 -0.212 0.000 2.610 230 A HA 0.561 4.881 4.320 0.000 0.000 0.291 230 A C 0.865 178.410 177.584 -0.064 0.000 1.086 230 A CA 0.096 52.091 52.037 -0.070 0.000 0.677 230 A CB -0.052 18.919 19.000 -0.049 0.000 1.278 230 A HN 0.614 nan 8.150 nan 0.000 0.414 231 G N -0.524 108.268 108.800 -0.012 0.000 2.511 231 G HA2 0.454 4.414 3.960 0.000 0.000 0.217 231 G HA3 0.454 4.414 3.960 0.000 0.000 0.217 231 G C 0.695 175.592 174.900 -0.005 0.000 1.133 231 G CA 1.072 46.161 45.100 -0.019 0.000 0.792 231 G HN 1.845 nan 8.290 nan 0.000 0.539 232 G N -3.765 105.052 108.800 0.029 0.000 2.601 232 G HA2 0.551 4.511 3.960 0.000 0.000 0.291 232 G HA3 0.551 4.511 3.960 0.000 0.000 0.291 232 G C 0.377 175.327 174.900 0.084 0.000 1.456 232 G CA 0.400 45.520 45.100 0.034 0.000 0.804 232 G HN 1.294 nan 8.290 nan 0.000 0.499 233 G N -1.377 107.460 108.800 0.062 0.000 2.176 233 G HA2 -0.128 3.832 3.960 0.000 0.000 0.232 233 G HA3 -0.128 3.832 3.960 0.000 0.000 0.232 233 G C 0.454 175.423 174.900 0.115 0.000 0.986 233 G CA 0.610 45.762 45.100 0.087 0.000 0.643 233 G HN 1.919 nan 8.290 nan 0.000 0.522 234 Y N 1.852 122.154 120.300 0.003 0.000 2.712 234 Y HA 0.366 4.916 4.550 0.000 0.000 0.333 234 Y C 0.713 176.643 175.900 0.051 0.000 1.225 234 Y CA 0.359 58.464 58.100 0.008 0.000 1.499 234 Y CB 0.741 39.183 38.460 -0.029 0.000 1.288 234 Y HN 0.844 nan 8.280 nan 0.000 0.575 235 V N 2.149 121.564 119.914 -0.832 0.000 2.962 235 V HA 0.607 4.727 4.120 0.000 0.000 0.313 235 V C -0.153 175.370 176.094 -0.952 0.000 1.099 235 V CA -1.152 60.746 62.300 -0.671 0.000 0.971 235 V CB 1.466 33.144 31.823 -0.242 0.000 1.028 235 V HN 0.842 nan 8.190 nan 0.000 0.430 236 S N 3.646 119.072 115.700 -0.456 0.000 2.563 236 S HA 0.190 4.660 4.470 0.000 0.000 0.284 236 S C -1.604 172.879 174.600 -0.195 0.000 1.331 236 S CA 0.122 58.207 58.200 -0.193 0.000 1.047 236 S CB 0.789 63.958 63.200 -0.052 0.000 0.859 236 S HN 0.859 nan 8.310 nan 0.000 0.514 237 P HA -0.147 nan 4.420 nan 0.000 0.217 237 P C 1.651 178.772 177.300 -0.298 0.000 1.148 237 P CA 1.362 64.259 63.100 -0.338 0.000 0.828 237 P CB -0.165 31.326 31.700 -0.347 0.000 0.783 238 S N -1.328 114.248 115.700 -0.207 0.000 2.400 238 S HA -0.132 4.339 4.470 0.000 0.000 0.232 238 S C 1.953 176.435 174.600 -0.196 0.000 1.025 238 S CA 1.444 59.523 58.200 -0.202 0.000 0.993 238 S CB -1.737 61.386 63.200 -0.128 0.000 0.808 238 S HN -0.014 nan 8.310 nan 0.000 0.478 239 V N 1.667 121.483 119.914 -0.164 0.000 2.379 239 V HA -0.105 4.015 4.120 0.000 0.000 0.245 239 V C 2.673 178.679 176.094 -0.146 0.000 1.044 239 V CA 1.486 63.708 62.300 -0.130 0.000 1.036 239 V CB -0.791 30.968 31.823 -0.105 0.000 0.664 239 V HN 0.460 nan 8.190 nan 0.000 0.453 240 V N 0.916 120.722 119.914 -0.179 0.000 2.287 240 V HA -0.266 3.854 4.120 0.000 0.000 0.248 240 V C 2.333 178.292 176.094 -0.224 0.000 1.053 240 V CA 2.262 64.456 62.300 -0.176 0.000 1.027 240 V CB -0.940 30.752 31.823 -0.219 0.000 0.646 240 V HN 0.567 nan 8.190 nan 0.000 0.447 241 N N 0.604 119.096 118.700 -0.346 0.000 2.166 241 N HA -0.104 4.636 4.740 0.000 0.000 0.186 241 N C 1.882 177.188 175.510 -0.341 0.000 1.019 241 N CA 1.642 54.368 53.050 -0.540 0.000 0.856 241 N CB -0.574 37.325 38.487 -0.980 0.000 0.993 241 N HN 0.509 nan 8.380 nan 0.000 0.426 242 A N 1.031 123.713 122.820 -0.230 0.000 1.902 242 A HA 0.020 4.340 4.320 0.000 0.000 0.217 242 A C 2.376 179.921 177.584 -0.064 0.000 1.181 242 A CA 1.942 53.909 52.037 -0.117 0.000 0.623 242 A CB -0.862 18.085 19.000 -0.088 0.000 0.818 242 A HN 0.312 nan 8.150 nan 0.000 0.443 243 A N -0.250 122.527 122.820 -0.072 0.000 1.902 243 A HA -0.043 4.277 4.320 0.000 0.000 0.217 243 A C 2.173 179.743 177.584 -0.023 0.000 1.181 243 A CA 1.491 53.502 52.037 -0.043 0.000 0.623 243 A CB -0.628 18.326 19.000 -0.077 0.000 0.818 243 A HN 0.476 nan 8.150 nan 0.000 0.443 244 L N -0.456 120.747 121.223 -0.034 0.000 2.012 244 L HA -0.227 4.113 4.340 0.000 0.000 0.210 244 L C 2.185 179.082 176.870 0.044 0.000 1.073 244 L CA 1.594 56.441 54.840 0.012 0.000 0.748 244 L CB -0.734 41.348 42.059 0.039 0.000 0.891 244 L HN 0.303 nan 8.230 nan 0.000 0.431 245 D N -0.748 119.687 120.400 0.059 0.000 2.123 245 D HA -0.219 4.421 4.640 0.000 0.000 0.196 245 D C 2.216 178.540 176.300 0.039 0.000 0.992 245 D CA 1.449 55.488 54.000 0.064 0.000 0.833 245 D CB -0.549 40.292 40.800 0.068 0.000 0.954 245 D HN 0.400 nan 8.370 nan 0.000 0.455 246 c N 0.333 118.952 118.600 0.031 0.000 2.432 246 c HA -0.073 4.497 4.570 0.000 0.000 0.277 246 c C 2.779 176.909 174.090 0.066 0.000 1.249 246 c CA 0.454 56.803 56.329 0.035 0.000 1.725 246 c CB -1.218 41.312 42.510 0.034 0.000 2.028 246 c HN 0.274 nan 8.230 nan 0.000 0.477 247 L N 0.884 122.163 121.223 0.094 0.000 2.109 247 L HA -0.053 4.287 4.340 0.000 0.000 0.207 247 L C 2.917 179.903 176.870 0.193 0.000 1.086 247 L CA 2.116 57.062 54.840 0.176 0.000 0.760 247 L CB -0.730 41.410 42.059 0.135 0.000 0.910 247 L HN 0.597 nan 8.230 nan 0.000 0.437 248 T N -3.902 110.720 114.554 0.114 0.000 3.009 248 T HA -0.028 4.322 4.350 0.000 0.000 0.258 248 T C 1.601 176.327 174.700 0.043 0.000 1.063 248 T CA 0.573 62.729 62.100 0.094 0.000 1.139 248 T CB 0.130 69.027 68.868 0.049 0.000 0.890 248 T HN 0.196 nan 8.240 nan 0.000 0.471 249 K N 0.070 120.486 120.400 0.027 0.000 2.554 249 K HA 0.642 4.962 4.320 0.000 0.000 0.211 249 K C 0.577 177.175 176.600 -0.004 0.000 1.226 249 K CA 0.309 56.598 56.287 0.003 0.000 1.025 249 K CB 1.082 33.581 32.500 -0.003 0.000 1.021 249 K HN 0.253 nan 8.250 nan 0.000 0.600 250 A N 1.812 124.633 122.820 0.001 0.000 2.869 250 A HA -0.180 4.140 4.320 0.000 0.000 0.280 250 A C 0.289 177.866 177.584 -0.012 0.000 1.458 250 A CA 1.415 53.444 52.037 -0.013 0.000 0.776 250 A CB -2.605 16.377 19.000 -0.030 0.000 1.028 250 A HN 0.401 nan 8.150 nan 0.000 0.547 251 T N -3.436 111.117 114.554 -0.001 0.000 2.916 251 T HA 0.661 5.011 4.350 0.000 0.000 0.292 251 T C 0.335 175.036 174.700 0.001 0.000 1.055 251 T CA 0.004 62.102 62.100 -0.002 0.000 1.009 251 T CB 1.446 70.315 68.868 0.002 0.000 1.118 251 T HN 1.103 nan 8.240 nan 0.000 0.497 252 N N -0.945 117.753 118.700 -0.004 0.000 2.741 252 N HA -0.152 4.588 4.740 0.000 0.000 0.251 252 N C -0.034 175.474 175.510 -0.003 0.000 1.112 252 N CA 0.561 53.607 53.050 -0.007 0.000 0.750 252 N CB -2.403 36.074 38.487 -0.017 0.000 1.119 252 N HN 0.822 nan 8.380 nan 0.000 0.561 253 c N 0.166 118.766 118.600 -0.000 0.000 2.689 253 c HA 0.507 5.077 4.570 0.000 0.000 0.409 253 c C 2.123 176.227 174.090 0.023 0.000 1.293 253 c CA 0.039 56.374 56.329 0.010 0.000 2.136 253 c CB 0.380 42.880 42.510 -0.017 0.000 2.719 253 c HN 0.520 nan 8.230 nan 0.000 0.644 254 G N 0.968 109.801 108.800 0.054 0.000 2.666 254 G HA2 0.305 4.265 3.960 0.000 0.000 0.207 254 G HA3 0.305 4.265 3.960 0.000 0.000 0.207 254 G C 1.268 176.222 174.900 0.090 0.000 1.481 254 G CA 0.552 45.697 45.100 0.076 0.000 1.071 254 G HN 0.877 nan 8.290 nan 0.000 0.572 255 S N -1.201 114.583 115.700 0.140 0.000 2.399 255 S HA 0.003 4.473 4.470 0.000 0.000 0.231 255 S C 0.875 175.577 174.600 0.171 0.000 1.022 255 S CA 0.460 58.750 58.200 0.150 0.000 0.983 255 S CB -0.325 62.989 63.200 0.189 0.000 0.803 255 S HN 0.323 nan 8.310 nan 0.000 0.480 256 F N 3.036 123.039 119.950 0.089 0.000 2.445 256 F HA 0.620 5.147 4.527 0.000 0.000 0.359 256 F C -0.063 175.753 175.800 0.025 0.000 1.101 256 F CA -1.140 56.893 58.000 0.055 0.000 1.177 256 F CB 0.894 39.853 39.000 -0.069 0.000 1.110 256 F HN -0.046 nan 8.300 nan 0.000 0.522 257 K N 8.731 128.550 120.400 -0.969 0.000 2.367 257 K HA 0.509 4.829 4.320 0.000 0.000 0.263 257 K C -2.866 173.149 176.600 -0.974 0.000 1.000 257 K CA -2.513 53.347 56.287 -0.711 0.000 0.891 257 K CB 0.926 33.227 32.500 -0.332 0.000 1.117 257 K HN 0.244 nan 8.250 nan 0.000 0.443 258 P HA -0.019 nan 4.420 nan 0.000 0.268 258 P C 0.150 177.384 177.300 -0.110 0.000 1.208 258 P CA -0.062 62.916 63.100 -0.204 0.000 0.777 258 P CB 0.897 32.692 31.700 0.158 0.000 0.875 259 S N 0.972 116.675 115.700 0.006 0.000 2.428 259 S HA -0.027 4.443 4.470 0.000 0.000 0.230 259 S C 0.596 175.172 174.600 -0.040 0.000 1.014 259 S CA 0.902 59.095 58.200 -0.012 0.000 0.957 259 S CB -0.269 62.952 63.200 0.035 0.000 0.784 259 S HN 0.375 nan 8.310 nan 0.000 0.499 260 K N 0.688 121.056 120.400 -0.054 0.000 2.346 260 K HA 0.516 4.836 4.320 0.000 0.000 0.238 260 K C -0.733 175.666 176.600 -0.336 0.000 1.039 260 K CA -0.610 55.527 56.287 -0.250 0.000 0.861 260 K CB 1.761 33.992 32.500 -0.447 0.000 1.278 260 K HN 0.264 nan 8.250 nan 0.000 0.460 261 T N -1.599 112.710 114.554 -0.408 0.000 2.925 261 T HA 0.472 4.823 4.350 0.000 0.000 0.285 261 T C -0.759 173.622 174.700 -0.532 0.000 1.021 261 T CA -0.571 61.352 62.100 -0.295 0.000 1.042 261 T CB 0.437 69.231 68.868 -0.123 0.000 1.037 261 T HN 0.443 nan 8.240 nan 0.000 0.481 262 Y N 1.470 121.792 120.300 0.037 0.000 2.584 262 Y HA 0.338 4.888 4.550 0.000 0.000 0.358 262 Y C -2.041 173.896 175.900 0.062 0.000 1.028 262 Y CA -2.420 55.710 58.100 0.050 0.000 1.148 262 Y CB 1.277 39.772 38.460 0.057 0.000 1.126 262 Y HN 0.504 nan 8.280 nan 0.000 0.658 263 P HA -0.112 nan 4.420 nan 0.000 0.222 263 P C 0.465 177.900 177.300 0.225 0.000 1.147 263 P CA 1.441 64.622 63.100 0.135 0.000 0.790 263 P CB 0.485 32.233 31.700 0.080 0.000 0.780 264 D N -0.749 119.771 120.400 0.200 0.000 2.319 264 D HA 0.059 4.699 4.640 0.000 0.000 0.230 264 D C 0.663 177.068 176.300 0.175 0.000 1.094 264 D CA -0.282 53.816 54.000 0.163 0.000 0.856 264 D CB -0.550 40.289 40.800 0.066 0.000 0.915 264 D HN 0.094 nan 8.370 nan 0.000 0.517 265 L N 1.219 122.588 121.223 0.243 0.000 2.615 265 L HA -0.109 4.231 4.340 0.000 0.000 0.284 265 L C 1.707 178.717 176.870 0.235 0.000 1.237 265 L CA 0.248 55.201 54.840 0.187 0.000 0.905 265 L CB 0.659 42.814 42.059 0.160 0.000 1.149 265 L HN -0.212 nan 8.230 nan 0.000 0.499 266 R N 3.453 124.039 120.500 0.144 0.000 2.070 266 R HA 0.168 4.508 4.340 0.000 0.000 0.233 266 R C 0.835 177.276 176.300 0.236 0.000 1.137 266 R CA 1.481 57.666 56.100 0.141 0.000 0.945 266 R CB -0.412 29.943 30.300 0.092 0.000 0.845 266 R HN 0.984 nan 8.270 nan 0.000 0.430 267 G N -2.759 106.145 108.800 0.173 0.000 2.480 267 G HA2 0.381 4.341 3.960 0.000 0.000 0.109 267 G HA3 0.381 4.341 3.960 0.000 0.000 0.109 267 G C -1.435 173.537 174.900 0.121 0.000 1.172 267 G CA -0.197 44.983 45.100 0.134 0.000 1.091 267 G HN 0.605 nan 8.290 nan 0.000 0.464 271 W N 6.222 127.476 121.300 -0.077 0.000 2.291 271 W HA 0.605 5.265 4.660 0.000 0.000 0.312 271 W C -0.381 176.112 176.519 -0.043 0.000 1.061 271 W CA -0.367 56.968 57.345 -0.017 0.000 1.296 271 W CB 0.805 30.230 29.460 -0.058 0.000 1.223 271 W HN 0.877 nan 8.180 nan 0.000 0.421 272 S N 1.864 117.316 115.700 -0.413 0.000 2.651 272 S HA 0.331 4.801 4.470 0.000 0.000 0.279 272 S C 0.916 175.292 174.600 -0.375 0.000 1.148 272 S CA 0.039 57.870 58.200 -0.615 0.000 0.837 272 S CB 1.652 64.069 63.200 -1.306 0.000 1.138 272 S HN 0.462 nan 8.310 nan 0.000 0.478 273 T N 0.012 114.321 114.554 -0.409 0.000 2.803 273 T HA -0.167 4.183 4.350 0.000 0.000 0.269 273 T C 1.159 175.711 174.700 -0.246 0.000 1.052 273 T CA 1.949 63.855 62.100 -0.324 0.000 1.136 273 T CB -1.105 67.522 68.868 -0.401 0.000 0.864 273 T HN 0.636 nan 8.240 nan 0.000 0.467 274 N N 0.646 119.086 118.700 -0.433 0.000 2.106 274 N HA 0.047 4.787 4.740 0.000 0.000 0.188 274 N C 1.442 176.712 175.510 -0.399 0.000 1.029 274 N CA 1.365 54.116 53.050 -0.499 0.000 0.848 274 N CB -0.518 37.486 38.487 -0.806 0.000 1.007 274 N HN 0.589 nan 8.380 nan 0.000 0.423 275 W N 1.028 122.147 121.300 -0.301 0.000 2.402 275 W HA -0.079 4.581 4.660 0.000 0.000 0.286 275 W C 1.962 178.403 176.519 -0.131 0.000 1.221 275 W CA 0.360 57.580 57.345 -0.209 0.000 1.257 275 W CB -0.208 29.111 29.460 -0.235 0.000 1.120 275 W HN 0.134 nan 8.180 nan 0.000 0.551 276 D N 0.353 120.812 120.400 0.099 0.000 2.123 276 D HA -0.205 4.435 4.640 0.000 0.000 0.196 276 D C 2.169 178.545 176.300 0.125 0.000 0.992 276 D CA 2.101 56.187 54.000 0.143 0.000 0.833 276 D CB -0.397 40.527 40.800 0.207 0.000 0.954 276 D HN 0.009 nan 8.370 nan 0.000 0.455 277 A N -0.682 122.174 122.820 0.060 0.000 1.898 277 A HA -0.131 4.189 4.320 0.000 0.000 0.216 277 A C 2.393 179.997 177.584 0.034 0.000 1.181 277 A CA 2.145 54.204 52.037 0.036 0.000 0.620 277 A CB -1.060 17.927 19.000 -0.022 0.000 0.819 277 A HN 0.312 nan 8.150 nan 0.000 0.442 278 T N 0.238 114.811 114.554 0.032 0.000 2.737 278 T HA -0.038 4.312 4.350 0.000 0.000 0.269 278 T C 1.577 176.328 174.700 0.086 0.000 1.040 278 T CA 1.490 63.632 62.100 0.068 0.000 1.142 278 T CB -0.289 68.672 68.868 0.156 0.000 0.861 278 T HN 0.557 nan 8.240 nan 0.000 0.456 279 A N 0.182 123.064 122.820 0.102 0.000 2.532 279 A HA 0.578 4.898 4.320 0.000 0.000 0.273 279 A C 1.622 179.260 177.584 0.091 0.000 1.342 279 A CA 0.394 52.483 52.037 0.086 0.000 0.929 279 A CB -0.858 18.194 19.000 0.086 0.000 1.051 279 A HN 0.626 nan 8.150 nan 0.000 0.521 280 G N 0.230 109.077 108.800 0.078 0.000 2.153 280 G HA2 -0.313 3.647 3.960 0.000 0.000 0.252 280 G HA3 -0.313 3.647 3.960 0.000 0.000 0.252 280 G C 0.324 175.279 174.900 0.091 0.000 0.994 280 G CA 0.260 45.403 45.100 0.071 0.000 0.698 280 G HN 0.834 nan 8.290 nan 0.000 0.521 281 N N -2.462 116.312 118.700 0.124 0.000 2.741 281 N HA -0.280 4.460 4.740 0.000 0.000 0.251 281 N C 1.657 177.265 175.510 0.164 0.000 1.112 281 N CA 1.856 55.002 53.050 0.160 0.000 0.750 281 N CB -1.478 37.089 38.487 0.132 0.000 1.119 281 N HN 1.583 nan 8.380 nan 0.000 0.561 282 A N -0.660 122.259 122.820 0.164 0.000 1.902 282 A HA -0.141 4.179 4.320 0.000 0.000 0.217 282 A C 2.097 179.792 177.584 0.185 0.000 1.181 282 A CA 1.826 53.950 52.037 0.145 0.000 0.623 282 A CB -0.758 18.326 19.000 0.140 0.000 0.818 282 A HN 0.583 nan 8.150 nan 0.000 0.443 283 W N 1.514 122.866 121.300 0.087 0.000 2.378 283 W HA -0.233 4.427 4.660 0.000 0.000 0.313 283 W C 2.846 179.385 176.519 0.033 0.000 1.197 283 W CA 2.837 60.234 57.345 0.086 0.000 1.304 283 W CB -0.185 29.363 29.460 0.147 0.000 1.148 283 W HN 0.423 nan 8.180 nan 0.000 0.494 284 S N 0.203 116.176 115.700 0.455 0.000 2.402 284 S HA -0.216 4.254 4.470 0.000 0.000 0.229 284 S C 1.634 176.219 174.600 -0.027 0.000 1.021 284 S CA 1.388 59.690 58.200 0.171 0.000 0.974 284 S CB -0.877 62.330 63.200 0.011 0.000 0.800 284 S HN 0.303 nan 8.310 nan 0.000 0.484 285 N N 1.831 120.544 118.700 0.022 0.000 2.069 285 N HA -0.068 4.672 4.740 0.000 0.000 0.191 285 N C 2.013 177.482 175.510 -0.069 0.000 1.031 285 N CA 1.674 54.717 53.050 -0.011 0.000 0.852 285 N CB -0.775 37.722 38.487 0.017 0.000 1.018 285 N HN 0.583 nan 8.380 nan 0.000 0.423 286 S N -0.238 115.391 115.700 -0.118 0.000 2.356 286 S HA 0.037 4.507 4.470 0.000 0.000 0.219 286 S C 2.024 176.470 174.600 -0.257 0.000 1.036 286 S CA 0.621 58.721 58.200 -0.165 0.000 0.965 286 S CB -0.361 62.730 63.200 -0.182 0.000 0.864 286 S HN 0.034 nan 8.310 nan 0.000 0.471 287 V N 1.961 121.592 119.914 -0.471 0.000 2.358 287 V HA -0.011 4.109 4.120 0.000 0.000 0.246 287 V C 2.808 178.673 176.094 -0.381 0.000 1.047 287 V CA 1.824 63.776 62.300 -0.579 0.000 1.035 287 V CB -1.602 29.472 31.823 -1.249 0.000 0.658 287 V HN 0.626 nan 8.190 nan 0.000 0.452 288 G N -0.143 108.462 108.800 -0.326 0.000 2.446 288 G HA2 -0.232 3.728 3.960 0.000 0.000 0.217 288 G HA3 -0.232 3.728 3.960 0.000 0.000 0.217 288 G C 1.786 176.538 174.900 -0.246 0.000 1.168 288 G CA 1.115 46.025 45.100 -0.317 0.000 0.771 288 G HN 0.607 nan 8.290 nan 0.000 0.551 289 A N 0.181 122.941 122.820 -0.100 0.000 1.908 289 A HA -0.119 4.201 4.320 0.000 0.000 0.218 289 A C 2.128 179.674 177.584 -0.064 0.000 1.181 289 A CA 2.171 54.191 52.037 -0.030 0.000 0.627 289 A CB -0.738 18.253 19.000 -0.016 0.000 0.818 289 A HN 0.522 nan 8.150 nan 0.000 0.445 290 H N -0.841 118.115 119.070 -0.191 0.000 2.357 290 H HA -0.029 4.527 4.556 0.000 0.000 0.301 290 H C 1.951 177.152 175.328 -0.211 0.000 1.082 290 H CA 1.819 57.756 56.048 -0.185 0.000 1.342 290 H CB -0.042 29.596 29.762 -0.206 0.000 1.389 290 H HN 0.146 nan 8.280 nan 0.000 0.511 291 V N 0.086 119.875 119.914 -0.208 0.000 2.343 291 V HA -0.273 3.847 4.120 0.000 0.000 0.247 291 V C 1.622 177.568 176.094 -0.246 0.000 1.051 291 V CA 2.316 64.451 62.300 -0.276 0.000 1.036 291 V CB -0.558 31.073 31.823 -0.320 0.000 0.654 291 V HN 0.631 nan 8.190 nan 0.000 0.451 292 H N -0.532 118.493 119.070 -0.075 0.000 2.555 292 H HA 0.195 4.751 4.556 0.000 0.000 0.269 292 H C 1.959 177.237 175.328 -0.083 0.000 0.988 292 H CA 0.591 56.611 56.048 -0.047 0.000 1.178 292 H CB 0.079 29.824 29.762 -0.029 0.000 1.373 292 H HN 0.465 nan 8.280 nan 0.000 0.588 293 A N 0.590 123.364 122.820 -0.077 0.000 2.267 293 A HA 0.161 4.481 4.320 0.000 0.000 0.213 293 A C 0.895 178.353 177.584 -0.211 0.000 1.192 293 A CA -0.216 51.738 52.037 -0.138 0.000 0.851 293 A CB 0.011 18.896 19.000 -0.192 0.000 0.881 293 A HN 0.142 nan 8.150 nan 0.000 0.494 294 L N 0.000 121.036 121.223 -0.311 0.000 2.949 294 L HA 0.000 4.340 4.340 0.000 0.000 0.249 294 L CA 0.000 54.590 54.840 -0.417 0.000 0.813 294 L CB 0.000 41.572 42.059 -0.812 0.000 0.961 294 L HN 0.000 nan 8.230 nan 0.000 0.502