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 2aa4_1_B DATA FIRST_RESID 1 DATA SEQUENCE MTTLAIDIGG TKLAAALIGA DGQIRDRREL PTPASQTPEA LRDALSALVS DATA SEQUENCE PLQAHAQRVA IASTGIIRDG SLLALNPHNL GGLLHFPLVK TLEQLTNLPT DATA SEQUENCE IAINDAQAAA WAEFQALDGD ITDMVFITVS TGVGGGVVSG CKLLTGPGGL DATA SEQUENCE AGHIGHTLAD PHGPVCGCGR TGCVEAIASG RGIAAAAQGE LAGADAKTIF DATA SEQUENCE TRAGQGDEQA QQLIHRSART LARLIADIKA TTDCQCVVVG GSVGLAEGYL DATA SEQUENCE ALVETYLAQE PAAFHVDLLA AHYRHDAGLL GAALLAQGE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.316 176.300 0.026 0.000 1.140 1 M CA 0.000 55.314 55.300 0.024 0.000 0.988 1 M CB 0.000 32.613 32.600 0.022 0.000 1.302 2 T N 1.368 115.940 114.554 0.030 0.000 2.829 2 T HA 0.619 4.969 4.350 0.000 0.000 0.280 2 T C -0.388 174.331 174.700 0.032 0.000 0.999 2 T CA -0.555 61.565 62.100 0.033 0.000 0.983 2 T CB 1.658 70.552 68.868 0.044 0.000 0.968 2 T HN 0.564 nan 8.240 nan 0.000 0.446 3 T N 3.453 118.024 114.554 0.029 0.000 2.799 3 T HA 0.387 4.737 4.350 0.000 0.000 0.286 3 T C -0.221 174.496 174.700 0.028 0.000 0.973 3 T CA -0.639 61.478 62.100 0.027 0.000 1.035 3 T CB 0.772 69.655 68.868 0.025 0.000 0.932 3 T HN 0.340 nan 8.240 nan 0.000 0.469 4 L N 4.271 125.511 121.223 0.029 0.000 2.342 4 L HA 0.599 4.939 4.340 0.000 0.000 0.285 4 L C 0.071 176.955 176.870 0.023 0.000 1.095 4 L CA -0.418 54.439 54.840 0.029 0.000 0.843 4 L CB -0.790 41.287 42.059 0.030 0.000 1.201 4 L HN 0.732 nan 8.230 nan 0.000 0.445 5 A N 6.844 129.676 122.820 0.020 0.000 2.290 5 A HA 0.751 5.072 4.320 0.000 0.000 0.310 5 A C -0.474 177.120 177.584 0.016 0.000 1.202 5 A CA -0.476 51.570 52.037 0.016 0.000 0.837 5 A CB 0.257 19.262 19.000 0.009 0.000 1.139 5 A HN 0.721 nan 8.150 nan 0.000 0.509 6 I N 1.821 122.402 120.570 0.019 0.000 2.509 6 I HA 0.312 4.482 4.170 0.000 0.000 0.293 6 I C -0.777 175.352 176.117 0.020 0.000 1.020 6 I CA -0.514 60.798 61.300 0.020 0.000 1.088 6 I CB 2.225 40.241 38.000 0.027 0.000 1.267 6 I HN 0.587 nan 8.210 nan 0.000 0.430 7 D N 7.480 127.890 120.400 0.017 0.000 2.440 7 D HA 0.400 5.040 4.640 0.000 0.000 0.239 7 D C -0.786 175.524 176.300 0.018 0.000 1.084 7 D CA -0.341 53.670 54.000 0.019 0.000 0.843 7 D CB 1.354 42.165 40.800 0.018 0.000 1.097 7 D HN 0.361 nan 8.370 nan 0.000 0.531 8 I N 3.555 124.138 120.570 0.021 0.000 2.291 8 I HA 0.332 4.502 4.170 0.000 0.000 0.290 8 I C 1.085 177.210 176.117 0.014 0.000 1.050 8 I CA -0.347 60.961 61.300 0.013 0.000 1.245 8 I CB 1.492 39.500 38.000 0.013 0.000 1.405 8 I HN 0.260 nan 8.210 nan 0.000 0.478 9 G N 3.233 112.038 108.800 0.009 0.000 2.820 9 G HA2 0.459 4.419 3.960 0.000 0.000 0.291 9 G HA3 0.459 4.419 3.960 0.000 0.000 0.291 9 G C 0.850 175.751 174.900 0.002 0.000 1.323 9 G CA -0.219 44.889 45.100 0.012 0.000 1.055 9 G HN 0.615 nan 8.290 nan 0.000 0.520 10 G N -1.464 107.340 108.800 0.007 0.000 2.403 10 G HA2 0.035 3.996 3.960 0.000 0.000 0.216 10 G HA3 0.035 3.996 3.960 0.000 0.000 0.216 10 G C 1.591 176.488 174.900 -0.005 0.000 1.154 10 G CA 2.227 47.327 45.100 0.000 0.000 0.784 10 G HN 0.898 nan 8.290 nan 0.000 0.538 11 T N -1.577 112.976 114.554 -0.001 0.000 3.046 11 T HA 0.225 4.576 4.350 0.000 0.000 0.242 11 T C 0.872 175.568 174.700 -0.008 0.000 1.018 11 T CA 0.425 62.522 62.100 -0.004 0.000 1.131 11 T CB 0.117 68.985 68.868 -0.000 0.000 0.904 11 T HN 0.441 nan 8.240 nan 0.000 0.459 12 K N 1.069 121.465 120.400 -0.005 0.000 2.371 12 K HA 0.666 4.986 4.320 0.000 0.000 0.251 12 K C -1.444 175.152 176.600 -0.006 0.000 0.934 12 K CA -1.031 55.252 56.287 -0.007 0.000 0.798 12 K CB 2.116 34.612 32.500 -0.007 0.000 1.204 12 K HN 0.118 nan 8.250 nan 0.000 0.427 13 L N 2.433 123.651 121.223 -0.008 0.000 2.276 13 L HA 0.575 4.916 4.340 0.000 0.000 0.286 13 L C -0.406 176.463 176.870 -0.001 0.000 1.024 13 L CA -0.749 54.088 54.840 -0.006 0.000 0.826 13 L CB 1.568 43.621 42.059 -0.011 0.000 1.211 13 L HN 0.883 nan 8.230 nan 0.000 0.422 14 A N 3.216 126.038 122.820 0.003 0.000 2.337 14 A HA 0.983 5.303 4.320 0.000 0.000 0.331 14 A C -0.588 177.000 177.584 0.008 0.000 1.137 14 A CA -0.381 51.658 52.037 0.003 0.000 0.807 14 A CB 1.773 20.774 19.000 0.002 0.000 1.250 14 A HN 0.757 nan 8.150 nan 0.000 0.468 15 A N -0.053 122.772 122.820 0.008 0.000 2.572 15 A HA 0.957 5.277 4.320 0.000 0.000 0.295 15 A C -0.451 177.140 177.584 0.012 0.000 1.072 15 A CA 0.080 52.125 52.037 0.013 0.000 0.691 15 A CB 1.322 20.333 19.000 0.018 0.000 1.291 15 A HN 2.601 nan 8.150 nan 0.000 0.404 16 A N 0.445 123.274 122.820 0.014 0.000 2.588 16 A HA 0.796 5.116 4.320 0.000 0.000 0.290 16 A C -1.741 175.855 177.584 0.018 0.000 1.136 16 A CA -0.497 51.548 52.037 0.012 0.000 0.681 16 A CB 0.815 19.818 19.000 0.005 0.000 1.282 16 A HN 0.990 nan 8.150 nan 0.000 0.421 17 L N 1.033 122.266 121.223 0.017 0.000 2.287 17 L HA 0.587 4.927 4.340 0.000 0.000 0.287 17 L C -1.090 175.788 176.870 0.012 0.000 1.022 17 L CA -0.167 54.686 54.840 0.021 0.000 0.814 17 L CB 1.219 43.293 42.059 0.025 0.000 1.217 17 L HN 0.536 nan 8.230 nan 0.000 0.420 18 I N 2.622 123.201 120.570 0.015 0.000 2.439 18 I HA 0.439 4.609 4.170 0.000 0.000 0.285 18 I C 0.646 176.772 176.117 0.017 0.000 1.021 18 I CA -0.316 60.991 61.300 0.011 0.000 1.091 18 I CB 1.904 39.907 38.000 0.006 0.000 1.242 18 I HN 0.625 nan 8.210 nan 0.000 0.439 19 G N 3.060 111.869 108.800 0.015 0.000 2.531 19 G HA2 0.488 4.448 3.960 0.000 0.000 0.281 19 G HA3 0.488 4.448 3.960 0.000 0.000 0.281 19 G C 0.951 175.862 174.900 0.020 0.000 1.382 19 G CA 0.118 45.228 45.100 0.018 0.000 1.045 19 G HN 0.678 nan 8.290 nan 0.000 0.533 20 A N -0.248 122.584 122.820 0.020 0.000 2.019 20 A HA -0.038 4.282 4.320 0.000 0.000 0.219 20 A C 1.893 179.489 177.584 0.020 0.000 1.164 20 A CA 2.187 54.237 52.037 0.022 0.000 0.644 20 A CB -0.455 18.558 19.000 0.021 0.000 0.805 20 A HN 0.639 nan 8.150 nan 0.000 0.449 21 D N -1.388 119.022 120.400 0.016 0.000 2.371 21 D HA 0.129 4.769 4.640 0.000 0.000 0.221 21 D C 1.243 177.555 176.300 0.020 0.000 0.986 21 D CA 1.056 55.066 54.000 0.016 0.000 0.899 21 D CB -0.808 40.000 40.800 0.013 0.000 0.902 21 D HN 0.833 nan 8.370 nan 0.000 0.530 22 G N 0.274 109.086 108.800 0.019 0.000 2.148 22 G HA2 -0.325 3.635 3.960 0.000 0.000 0.254 22 G HA3 -0.325 3.635 3.960 0.000 0.000 0.254 22 G C 0.014 174.924 174.900 0.017 0.000 0.981 22 G CA 0.254 45.364 45.100 0.017 0.000 0.670 22 G HN 0.547 nan 8.290 nan 0.000 0.528 23 Q N -0.407 119.403 119.800 0.017 0.000 2.293 23 Q HA 0.544 4.884 4.340 0.000 0.000 0.251 23 Q C 0.335 176.340 176.000 0.008 0.000 0.930 23 Q CA -0.578 55.236 55.803 0.018 0.000 0.893 23 Q CB 0.591 29.339 28.738 0.016 0.000 1.215 23 Q HN 0.440 nan 8.270 nan 0.000 0.425 24 I N 4.582 125.157 120.570 0.008 0.000 2.322 24 I HA 0.229 4.399 4.170 0.000 0.000 0.292 24 I C 0.063 176.181 176.117 0.001 0.000 1.060 24 I CA 0.134 61.435 61.300 0.002 0.000 1.309 24 I CB 0.507 38.508 38.000 0.001 0.000 1.415 24 I HN 0.348 nan 8.210 nan 0.000 0.492 25 R N 4.971 125.470 120.500 -0.002 0.000 2.740 25 R HA 0.354 4.695 4.340 0.000 0.000 0.282 25 R C -0.840 175.455 176.300 -0.009 0.000 0.969 25 R CA -0.959 55.135 56.100 -0.009 0.000 0.918 25 R CB 1.399 31.689 30.300 -0.016 0.000 1.175 25 R HN 0.546 nan 8.270 nan 0.000 0.464 26 D N 1.053 121.445 120.400 -0.013 0.000 2.697 26 D HA -0.191 4.449 4.640 0.000 0.000 0.238 26 D C -0.492 175.808 176.300 0.000 0.000 1.152 26 D CA 0.841 54.835 54.000 -0.010 0.000 0.666 26 D CB -0.716 40.075 40.800 -0.015 0.000 1.037 26 D HN 0.443 nan 8.370 nan 0.000 0.423 27 R N 0.983 121.481 120.500 -0.002 0.000 2.351 27 R HA 0.218 4.558 4.340 0.000 0.000 0.318 27 R C 0.469 176.769 176.300 -0.001 0.000 1.055 27 R CA 0.168 56.267 56.100 -0.001 0.000 0.968 27 R CB 0.532 30.828 30.300 -0.005 0.000 0.974 27 R HN 0.122 nan 8.270 nan 0.000 0.439 28 R N 2.485 122.987 120.500 0.003 0.000 2.787 28 R HA 0.340 4.680 4.340 0.000 0.000 0.271 28 R C -0.783 175.517 176.300 -0.000 0.000 0.993 28 R CA -0.705 55.397 56.100 0.003 0.000 0.993 28 R CB 1.899 32.205 30.300 0.010 0.000 1.155 28 R HN 0.573 nan 8.270 nan 0.000 0.486 29 E N 1.632 121.831 120.200 -0.002 0.000 2.343 29 E HA 0.431 4.781 4.350 0.000 0.000 0.278 29 E C -1.687 174.910 176.600 -0.005 0.000 0.910 29 E CA -0.497 55.900 56.400 -0.005 0.000 0.757 29 E CB 1.841 31.535 29.700 -0.011 0.000 1.218 29 E HN 0.300 nan 8.360 nan 0.000 0.435 30 L N 3.740 124.959 121.223 -0.006 0.000 2.434 30 L HA 0.574 4.914 4.340 0.000 0.000 0.260 30 L C -2.486 174.377 176.870 -0.010 0.000 0.983 30 L CA -2.286 52.549 54.840 -0.007 0.000 0.820 30 L CB 2.529 44.584 42.059 -0.006 0.000 1.361 30 L HN 0.441 nan 8.230 nan 0.000 0.410 31 P HA 0.138 nan 4.420 nan 0.000 0.274 31 P C -0.831 176.458 177.300 -0.019 0.000 1.231 31 P CA -0.283 62.809 63.100 -0.014 0.000 0.790 31 P CB 0.522 32.214 31.700 -0.012 0.000 0.951 32 T N 4.059 118.601 114.554 -0.021 0.000 2.834 32 T HA 0.224 4.574 4.350 0.000 0.000 0.298 32 T C -2.037 172.643 174.700 -0.033 0.000 0.966 32 T CA -0.772 61.309 62.100 -0.032 0.000 1.141 32 T CB -0.696 68.153 68.868 -0.031 0.000 0.905 32 T HN 0.314 nan 8.240 nan 0.000 0.535 33 P HA 0.130 nan 4.420 nan 0.000 0.264 33 P C 0.491 177.770 177.300 -0.036 0.000 1.183 33 P CA -0.131 62.946 63.100 -0.039 0.000 0.763 33 P CB 0.423 32.092 31.700 -0.052 0.000 0.807 34 A N 2.854 125.659 122.820 -0.025 0.000 1.898 34 A HA -0.057 4.264 4.320 0.000 0.000 0.216 34 A C 1.026 178.597 177.584 -0.022 0.000 1.181 34 A CA 1.266 53.291 52.037 -0.020 0.000 0.620 34 A CB -1.049 17.943 19.000 -0.014 0.000 0.819 34 A HN 0.621 nan 8.150 nan 0.000 0.442 35 S N 0.630 116.315 115.700 -0.024 0.000 2.430 35 S HA 0.291 4.761 4.470 0.000 0.000 0.282 35 S C -0.183 174.394 174.600 -0.038 0.000 1.186 35 S CA -0.455 57.731 58.200 -0.024 0.000 1.060 35 S CB 0.502 63.691 63.200 -0.018 0.000 0.966 35 S HN 0.446 nan 8.310 nan 0.000 0.501 36 Q N 2.967 122.745 119.800 -0.037 0.000 3.247 36 Q HA 0.149 4.489 4.340 0.000 0.000 0.326 36 Q C 0.267 176.237 176.000 -0.050 0.000 1.402 36 Q CA -0.237 55.532 55.803 -0.056 0.000 0.994 36 Q CB -0.215 28.497 28.738 -0.045 0.000 1.647 36 Q HN 0.888 nan 8.270 nan 0.000 0.523 37 T N -3.689 110.834 114.554 -0.052 0.000 2.888 37 T HA 0.371 4.721 4.350 0.000 0.000 0.284 37 T C -2.212 172.464 174.700 -0.041 0.000 1.017 37 T CA -2.425 59.661 62.100 -0.023 0.000 1.022 37 T CB 1.863 70.730 68.868 -0.002 0.000 1.013 37 T HN -0.087 nan 8.240 nan 0.000 0.465 38 P HA -0.010 nan 4.420 nan 0.000 0.218 38 P C 1.045 178.437 177.300 0.154 0.000 1.149 38 P CA 0.865 64.063 63.100 0.163 0.000 0.817 38 P CB 0.149 32.047 31.700 0.329 0.000 0.785 39 E N -0.206 120.046 120.200 0.087 0.000 2.072 39 E HA -0.087 4.263 4.350 0.000 0.000 0.191 39 E C 2.170 178.787 176.600 0.028 0.000 0.985 39 E CA 1.437 57.877 56.400 0.066 0.000 0.801 39 E CB -1.090 28.636 29.700 0.044 0.000 0.750 39 E HN 0.131 nan 8.360 nan 0.000 0.452 40 A N 0.425 123.240 122.820 -0.008 0.000 1.930 40 A HA -0.107 4.213 4.320 0.000 0.000 0.217 40 A C 2.116 179.665 177.584 -0.059 0.000 1.175 40 A CA 1.009 53.028 52.037 -0.030 0.000 0.627 40 A CB -0.490 18.487 19.000 -0.039 0.000 0.815 40 A HN 0.251 nan 8.150 nan 0.000 0.443 41 L N -0.381 120.766 121.223 -0.127 0.000 2.072 41 L HA -0.001 4.339 4.340 0.000 0.000 0.205 41 L C 2.427 179.249 176.870 -0.079 0.000 1.079 41 L CA 1.979 56.697 54.840 -0.204 0.000 0.752 41 L CB -0.519 41.223 42.059 -0.529 0.000 0.906 41 L HN 0.434 nan 8.230 nan 0.000 0.436 42 R N -0.592 119.930 120.500 0.037 0.000 2.096 42 R HA -0.173 4.167 4.340 0.000 0.000 0.235 42 R C 1.727 178.068 176.300 0.069 0.000 1.127 42 R CA 1.761 57.948 56.100 0.145 0.000 0.968 42 R CB -0.227 30.196 30.300 0.205 0.000 0.861 42 R HN 0.412 nan 8.270 nan 0.000 0.440 43 D N 0.169 120.591 120.400 0.036 0.000 2.097 43 D HA -0.122 4.519 4.640 0.000 0.000 0.195 43 D C 1.670 177.976 176.300 0.011 0.000 0.989 43 D CA 1.649 55.661 54.000 0.021 0.000 0.827 43 D CB -0.250 40.556 40.800 0.010 0.000 0.966 43 D HN 0.357 nan 8.370 nan 0.000 0.456 44 A N 0.129 122.947 122.820 -0.003 0.000 2.014 44 A HA -0.021 4.299 4.320 0.000 0.000 0.218 44 A C 2.299 179.884 177.584 0.001 0.000 1.163 44 A CA 0.642 52.674 52.037 -0.009 0.000 0.652 44 A CB -0.523 18.461 19.000 -0.028 0.000 0.808 44 A HN 0.181 nan 8.150 nan 0.000 0.449 45 L N -0.978 120.252 121.223 0.012 0.000 2.095 45 L HA -0.093 4.247 4.340 0.000 0.000 0.204 45 L C 2.903 179.792 176.870 0.032 0.000 1.080 45 L CA 1.315 56.173 54.840 0.029 0.000 0.759 45 L CB -0.386 41.709 42.059 0.060 0.000 0.914 45 L HN 0.498 nan 8.230 nan 0.000 0.439 46 S N 0.094 115.814 115.700 0.035 0.000 2.368 46 S HA -0.203 4.267 4.470 0.000 0.000 0.225 46 S C 2.115 176.727 174.600 0.019 0.000 1.030 46 S CA 1.360 59.576 58.200 0.028 0.000 0.999 46 S CB -0.085 63.132 63.200 0.028 0.000 0.844 46 S HN 0.414 nan 8.310 nan 0.000 0.459 47 A N 0.984 123.813 122.820 0.015 0.000 1.930 47 A HA 0.097 4.417 4.320 0.000 0.000 0.217 47 A C 2.153 179.744 177.584 0.012 0.000 1.175 47 A CA 1.459 53.503 52.037 0.011 0.000 0.627 47 A CB -0.769 18.236 19.000 0.007 0.000 0.815 47 A HN 0.574 nan 8.150 nan 0.000 0.443 48 L N 0.286 121.517 121.223 0.013 0.000 2.056 48 L HA -0.076 4.265 4.340 0.000 0.000 0.207 48 L C 2.286 179.167 176.870 0.018 0.000 1.078 48 L CA 2.367 57.215 54.840 0.013 0.000 0.749 48 L CB -0.162 41.904 42.059 0.012 0.000 0.901 48 L HN 0.374 nan 8.230 nan 0.000 0.433 49 V N -3.764 116.162 119.914 0.020 0.000 3.650 49 V HA 0.091 4.211 4.120 0.000 0.000 0.271 49 V C 2.167 178.273 176.094 0.019 0.000 1.281 49 V CA 0.764 63.078 62.300 0.023 0.000 1.120 49 V CB -0.563 31.274 31.823 0.024 0.000 0.856 49 V HN 0.492 nan 8.190 nan 0.000 0.443 50 S N 2.461 118.170 115.700 0.015 0.000 2.377 50 S HA -0.155 4.315 4.470 0.000 0.000 0.224 50 S C -0.140 174.464 174.600 0.007 0.000 1.042 50 S CA 2.090 60.294 58.200 0.007 0.000 1.086 50 S CB -2.501 60.704 63.200 0.008 0.000 0.995 50 S HN 0.587 nan 8.310 nan 0.000 0.428 51 P HA 0.190 nan 4.420 nan 0.000 0.242 51 P C 0.854 178.211 177.300 0.095 0.000 1.197 51 P CA 0.677 63.806 63.100 0.047 0.000 0.765 51 P CB -0.096 31.635 31.700 0.051 0.000 0.936 52 L N -1.011 120.258 121.223 0.076 0.000 2.537 52 L HA 0.082 4.423 4.340 0.000 0.000 0.224 52 L C 2.476 179.385 176.870 0.065 0.000 1.065 52 L CA 0.242 55.160 54.840 0.131 0.000 0.860 52 L CB -0.682 41.431 42.059 0.089 0.000 1.086 52 L HN -0.019 nan 8.230 nan 0.000 0.482 53 Q N 1.101 120.900 119.800 -0.002 0.000 2.291 53 Q HA -0.109 4.231 4.340 0.000 0.000 0.205 53 Q C 1.977 177.934 176.000 -0.072 0.000 0.970 53 Q CA 1.449 57.239 55.803 -0.022 0.000 0.876 53 Q CB -0.216 28.512 28.738 -0.017 0.000 0.935 53 Q HN 0.390 nan 8.270 nan 0.000 0.455 54 A N 0.895 123.603 122.820 -0.186 0.000 2.067 54 A HA -0.075 4.245 4.320 0.000 0.000 0.217 54 A C 0.901 178.328 177.584 -0.261 0.000 1.156 54 A CA 0.913 52.794 52.037 -0.260 0.000 0.683 54 A CB -0.535 18.246 19.000 -0.364 0.000 0.808 54 A HN 0.587 nan 8.150 nan 0.000 0.455 55 H N -0.991 118.082 119.070 0.005 0.000 2.526 55 H HA 0.573 5.129 4.556 0.000 0.000 0.274 55 H C 0.635 175.966 175.328 0.006 0.000 0.999 55 H CA 0.184 56.235 56.048 0.005 0.000 1.157 55 H CB 0.231 29.996 29.762 0.005 0.000 1.407 55 H HN 0.513 nan 8.280 nan 0.000 0.568 56 A N 0.186 123.051 122.820 0.075 0.000 2.386 56 A HA 0.453 4.773 4.320 0.000 0.000 0.308 56 A C -0.105 177.495 177.584 0.027 0.000 1.128 56 A CA -0.716 51.353 52.037 0.052 0.000 0.789 56 A CB 1.535 20.562 19.000 0.046 0.000 1.325 56 A HN 0.205 nan 8.150 nan 0.000 0.437 57 Q N -0.507 119.308 119.800 0.024 0.000 2.164 57 Q HA 0.217 4.558 4.340 0.000 0.000 0.226 57 Q C -0.046 175.961 176.000 0.012 0.000 0.813 57 Q CA 0.338 56.151 55.803 0.015 0.000 0.978 57 Q CB 0.756 29.504 28.738 0.017 0.000 1.149 57 Q HN 0.721 nan 8.270 nan 0.000 0.489 58 R N -2.013 118.495 120.500 0.015 0.000 2.664 58 R HA 0.690 5.030 4.340 0.000 0.000 0.266 58 R C -1.463 174.845 176.300 0.014 0.000 1.046 58 R CA -0.818 55.288 56.100 0.011 0.000 0.885 58 R CB 0.920 31.226 30.300 0.010 0.000 1.254 58 R HN -0.158 nan 8.270 nan 0.000 0.465 59 V N 0.554 120.475 119.914 0.012 0.000 2.628 59 V HA 0.845 4.966 4.120 0.000 0.000 0.306 59 V C -0.481 175.621 176.094 0.013 0.000 1.045 59 V CA -0.617 61.692 62.300 0.015 0.000 0.905 59 V CB 1.636 33.469 31.823 0.016 0.000 0.997 59 V HN 0.965 nan 8.190 nan 0.000 0.436 60 A N 5.487 128.317 122.820 0.016 0.000 2.375 60 A HA 0.859 5.179 4.320 0.000 0.000 0.295 60 A C -1.034 176.561 177.584 0.018 0.000 1.066 60 A CA -0.393 51.653 52.037 0.014 0.000 0.722 60 A CB 0.843 19.850 19.000 0.012 0.000 1.206 60 A HN 0.738 nan 8.150 nan 0.000 0.435 61 I N 2.249 122.832 120.570 0.021 0.000 2.354 61 I HA 0.545 4.715 4.170 0.000 0.000 0.292 61 I C 0.628 176.761 176.117 0.028 0.000 0.989 61 I CA -0.394 60.923 61.300 0.028 0.000 1.188 61 I CB 2.024 40.049 38.000 0.040 0.000 1.342 61 I HN 0.696 nan 8.210 nan 0.000 0.457 62 A N 4.797 127.634 122.820 0.028 0.000 2.260 62 A HA 0.660 4.981 4.320 0.000 0.000 0.308 62 A C -0.208 177.399 177.584 0.038 0.000 1.254 62 A CA -0.299 51.757 52.037 0.032 0.000 0.874 62 A CB 0.961 19.979 19.000 0.029 0.000 1.153 62 A HN 0.613 nan 8.150 nan 0.000 0.527 63 S N 1.544 117.271 115.700 0.045 0.000 2.513 63 S HA 0.597 5.067 4.470 0.000 0.000 0.299 63 S C 0.173 174.807 174.600 0.055 0.000 1.087 63 S CA -0.276 57.953 58.200 0.047 0.000 1.012 63 S CB 1.338 64.570 63.200 0.052 0.000 1.044 63 S HN 0.916 nan 8.310 nan 0.000 0.485 64 T N 3.072 117.656 114.554 0.050 0.000 2.900 64 T HA 0.550 4.901 4.350 0.000 0.000 0.307 64 T C 0.878 175.616 174.700 0.064 0.000 1.065 64 T CA 1.469 63.605 62.100 0.059 0.000 1.105 64 T CB -0.416 68.481 68.868 0.048 0.000 0.979 64 T HN 1.653 nan 8.240 nan 0.000 0.544 65 G N 2.620 111.474 108.800 0.090 0.000 2.508 65 G HA2 -0.124 3.836 3.960 0.000 0.000 0.220 65 G HA3 -0.124 3.836 3.960 0.000 0.000 0.220 65 G C -0.847 174.127 174.900 0.124 0.000 1.287 65 G CA -0.202 44.949 45.100 0.084 0.000 0.916 65 G HN 0.927 nan 8.290 nan 0.000 0.574 66 I N 0.718 121.325 120.570 0.061 0.000 2.465 66 I HA 0.456 4.626 4.170 0.000 0.000 0.291 66 I C -0.247 175.897 176.117 0.044 0.000 1.014 66 I CA -0.957 60.377 61.300 0.057 0.000 1.093 66 I CB 1.872 39.846 38.000 -0.044 0.000 1.267 66 I HN 0.339 nan 8.210 nan 0.000 0.431 67 I N 6.122 126.727 120.570 0.057 0.000 2.307 67 I HA 0.402 4.573 4.170 0.000 0.000 0.289 67 I C -0.041 176.098 176.117 0.036 0.000 1.021 67 I CA -0.287 61.041 61.300 0.047 0.000 1.224 67 I CB 0.976 39.004 38.000 0.046 0.000 1.376 67 I HN 0.607 nan 8.210 nan 0.000 0.470 68 R N 6.184 126.707 120.500 0.038 0.000 2.513 68 R HA 0.263 4.603 4.340 0.000 0.000 0.301 68 R C -0.838 175.481 176.300 0.031 0.000 0.968 68 R CA -0.339 55.781 56.100 0.032 0.000 0.872 68 R CB 1.010 31.333 30.300 0.039 0.000 1.177 68 R HN 0.578 nan 8.270 nan 0.000 0.444 69 D N 3.634 124.041 120.400 0.012 0.000 2.689 69 D HA -0.181 4.459 4.640 0.000 0.000 0.237 69 D C 0.698 176.998 176.300 -0.001 0.000 1.148 69 D CA 1.774 55.773 54.000 -0.001 0.000 0.656 69 D CB -1.080 39.715 40.800 -0.008 0.000 1.050 69 D HN 1.089 nan 8.370 nan 0.000 0.426 70 G N -1.098 107.704 108.800 0.004 0.000 2.180 70 G HA2 -0.326 3.634 3.960 0.000 0.000 0.263 70 G HA3 -0.326 3.634 3.960 0.000 0.000 0.263 70 G C 0.348 175.256 174.900 0.014 0.000 0.989 70 G CA 0.847 45.948 45.100 0.003 0.000 0.692 70 G HN 0.620 nan 8.290 nan 0.000 0.526 71 S N -0.968 114.754 115.700 0.036 0.000 2.600 71 S HA 0.701 5.171 4.470 0.000 0.000 0.300 71 S C -0.437 174.217 174.600 0.090 0.000 1.087 71 S CA -0.774 57.464 58.200 0.065 0.000 0.965 71 S CB 2.179 65.426 63.200 0.079 0.000 1.089 71 S HN 0.679 nan 8.310 nan 0.000 0.496 72 L N 2.928 124.222 121.223 0.119 0.000 2.313 72 L HA 0.563 4.904 4.340 0.000 0.000 0.282 72 L C -1.318 175.545 176.870 -0.012 0.000 1.092 72 L CA 0.154 55.042 54.840 0.080 0.000 0.831 72 L CB -0.214 41.920 42.059 0.126 0.000 1.159 72 L HN 0.513 nan 8.230 nan 0.000 0.442 73 L N 4.469 125.671 121.223 -0.036 0.000 2.283 73 L HA 0.979 5.319 4.340 0.000 0.000 0.259 73 L C -0.445 176.372 176.870 -0.088 0.000 1.027 73 L CA -0.246 54.528 54.840 -0.110 0.000 0.828 73 L CB 1.936 43.945 42.059 -0.084 0.000 1.380 73 L HN 0.737 nan 8.230 nan 0.000 0.425 74 A N 0.105 122.851 122.820 -0.124 0.000 2.556 74 A HA 0.621 4.942 4.320 0.000 0.000 0.294 74 A C 0.199 177.698 177.584 -0.142 0.000 1.091 74 A CA -0.500 51.474 52.037 -0.105 0.000 0.704 74 A CB 0.974 19.923 19.000 -0.084 0.000 1.300 74 A HN 0.680 nan 8.150 nan 0.000 0.406 75 L N -0.025 121.105 121.223 -0.155 0.000 2.141 75 L HA -0.030 4.310 4.340 0.000 0.000 0.209 75 L C 0.738 177.527 176.870 -0.136 0.000 1.094 75 L CA 1.005 55.728 54.840 -0.194 0.000 0.763 75 L CB -0.017 41.855 42.059 -0.311 0.000 0.908 75 L HN 0.723 nan 8.230 nan 0.000 0.437 76 N N -0.232 118.410 118.700 -0.097 0.000 2.707 76 N HA 0.170 4.910 4.740 0.000 0.000 0.235 76 N C -1.964 173.478 175.510 -0.113 0.000 1.028 76 N CA -2.104 50.913 53.050 -0.056 0.000 0.906 76 N CB 1.228 39.727 38.487 0.019 0.000 1.131 76 N HN -0.183 nan 8.380 nan 0.000 0.509 77 P HA -0.117 nan 4.420 nan 0.000 0.221 77 P C 0.694 177.826 177.300 -0.281 0.000 1.145 77 P CA 1.169 64.085 63.100 -0.305 0.000 0.795 77 P CB 0.136 31.596 31.700 -0.400 0.000 0.775 78 H N -1.472 117.576 119.070 -0.036 0.000 2.491 78 H HA 0.052 4.608 4.556 -0.000 0.000 0.290 78 H C 1.277 176.591 175.328 -0.023 0.000 1.050 78 H CA 0.797 56.830 56.048 -0.024 0.000 1.309 78 H CB -0.661 29.091 29.762 -0.016 0.000 1.392 78 H HN 0.198 nan 8.280 nan 0.000 0.554 79 N N 0.654 119.388 118.700 0.057 0.000 2.512 79 N HA -0.026 4.715 4.740 0.000 0.000 0.183 79 N C 1.770 177.278 175.510 -0.002 0.000 1.073 79 N CA 0.232 53.298 53.050 0.028 0.000 0.911 79 N CB 0.095 38.593 38.487 0.018 0.000 0.964 79 N HN 0.367 nan 8.380 nan 0.000 0.447 80 L N -0.716 120.492 121.223 -0.025 0.000 2.529 80 L HA 0.155 4.495 4.340 0.000 0.000 0.223 80 L C 1.613 178.465 176.870 -0.029 0.000 1.113 80 L CA 0.255 55.072 54.840 -0.040 0.000 0.861 80 L CB -0.397 41.622 42.059 -0.066 0.000 1.012 80 L HN 0.165 nan 8.230 nan 0.000 0.461 81 G N 0.819 109.614 108.800 -0.007 0.000 2.601 81 G HA2 -0.385 3.575 3.960 0.000 0.000 0.306 81 G HA3 -0.385 3.575 3.960 0.000 0.000 0.306 81 G C 0.864 175.767 174.900 0.005 0.000 1.172 81 G CA 0.117 45.220 45.100 0.004 0.000 0.966 81 G HN 0.388 nan 8.290 nan 0.000 0.542 82 G N -0.158 108.645 108.800 0.004 0.000 3.189 82 G HA2 0.473 4.433 3.960 0.000 0.000 0.225 82 G HA3 0.473 4.433 3.960 0.000 0.000 0.225 82 G C 1.277 176.199 174.900 0.037 0.000 1.159 82 G CA 0.691 45.806 45.100 0.024 0.000 0.763 82 G HN 0.629 nan 8.290 nan 0.000 0.549 83 L N 0.326 121.551 121.223 0.004 0.000 2.628 83 L HA 0.331 4.672 4.340 0.000 0.000 0.229 83 L C 0.650 177.547 176.870 0.045 0.000 1.137 83 L CA -0.461 54.388 54.840 0.015 0.000 0.909 83 L CB 0.148 42.148 42.059 -0.098 0.000 1.137 83 L HN 0.124 nan 8.230 nan 0.000 0.470 84 L N 1.118 122.333 121.223 -0.012 0.000 2.462 84 L HA 0.036 4.376 4.340 0.000 0.000 0.272 84 L C 0.727 177.559 176.870 -0.062 0.000 1.166 84 L CA 0.623 55.379 54.840 -0.139 0.000 0.880 84 L CB -0.492 41.449 42.059 -0.198 0.000 1.142 84 L HN 0.262 nan 8.230 nan 0.000 0.473 85 H N 2.353 121.457 119.070 0.057 0.000 2.899 85 H HA -0.282 4.274 4.556 0.000 0.000 0.282 85 H C 0.007 175.380 175.328 0.075 0.000 1.198 85 H CA 0.884 56.960 56.048 0.046 0.000 1.140 85 H CB -2.242 27.526 29.762 0.011 0.000 1.317 85 H HN 0.573 nan 8.280 nan 0.000 0.375 86 F N 4.559 124.539 119.950 0.049 0.000 2.590 86 F HA 0.148 4.675 4.527 0.000 0.000 0.389 86 F C -1.613 174.208 175.800 0.035 0.000 1.049 86 F CA -1.734 56.286 58.000 0.033 0.000 1.199 86 F CB 0.874 39.880 39.000 0.010 0.000 1.058 86 F HN -0.147 nan 8.300 nan 0.000 0.556 87 P HA -0.026 nan 4.420 nan 0.000 0.241 87 P C 0.733 177.751 177.300 -0.471 0.000 1.760 87 P CA 0.128 62.981 63.100 -0.412 0.000 1.081 87 P CB 0.454 31.941 31.700 -0.354 0.000 1.975 88 L N 3.802 124.914 121.223 -0.185 0.000 2.017 88 L HA -0.165 4.176 4.340 0.000 0.000 0.208 88 L C 2.288 179.160 176.870 0.003 0.000 1.073 88 L CA 1.881 56.745 54.840 0.041 0.000 0.745 88 L CB -0.834 41.343 42.059 0.196 0.000 0.894 88 L HN -0.013 nan 8.230 nan 0.000 0.432 89 V N -0.434 119.467 119.914 -0.022 0.000 2.358 89 V HA -0.271 3.850 4.120 0.000 0.000 0.246 89 V C 2.611 178.680 176.094 -0.042 0.000 1.047 89 V CA 1.924 64.212 62.300 -0.019 0.000 1.035 89 V CB -0.612 31.200 31.823 -0.017 0.000 0.658 89 V HN 0.477 nan 8.190 nan 0.000 0.452 90 K N -0.285 120.067 120.400 -0.080 0.000 2.097 90 K HA -0.180 4.141 4.320 0.000 0.000 0.206 90 K C 2.202 178.749 176.600 -0.087 0.000 1.049 90 K CA 1.892 58.127 56.287 -0.087 0.000 0.933 90 K CB -0.254 32.179 32.500 -0.111 0.000 0.717 90 K HN 0.492 nan 8.250 nan 0.000 0.442 91 T N 2.184 116.661 114.554 -0.127 0.000 2.652 91 T HA -0.153 4.197 4.350 0.000 0.000 0.267 91 T C 1.810 176.508 174.700 -0.003 0.000 1.039 91 T CA 1.367 63.421 62.100 -0.077 0.000 1.153 91 T CB -0.163 68.663 68.868 -0.070 0.000 0.863 91 T HN 0.167 nan 8.240 nan 0.000 0.428 92 L N 0.591 121.824 121.223 0.015 0.000 2.046 92 L HA -0.104 4.236 4.340 0.000 0.000 0.208 92 L C 2.722 179.596 176.870 0.006 0.000 1.077 92 L CA 1.541 56.395 54.840 0.024 0.000 0.747 92 L CB -0.625 41.453 42.059 0.031 0.000 0.896 92 L HN 0.384 nan 8.230 nan 0.000 0.432 93 E N -0.384 119.812 120.200 -0.007 0.000 2.204 93 E HA -0.250 4.100 4.350 0.000 0.000 0.195 93 E C 2.206 178.799 176.600 -0.013 0.000 0.990 93 E CA 0.990 57.383 56.400 -0.012 0.000 0.821 93 E CB 0.050 29.739 29.700 -0.019 0.000 0.750 93 E HN 0.559 nan 8.360 nan 0.000 0.477 94 Q N -0.057 119.733 119.800 -0.015 0.000 2.137 94 Q HA -0.015 4.325 4.340 0.000 0.000 0.198 94 Q C 2.191 178.189 176.000 -0.004 0.000 0.960 94 Q CA 0.649 56.445 55.803 -0.013 0.000 0.847 94 Q CB 0.181 28.908 28.738 -0.019 0.000 0.915 94 Q HN 0.276 nan 8.270 nan 0.000 0.448 95 L N -0.006 121.219 121.223 0.004 0.000 2.217 95 L HA -0.080 4.260 4.340 0.000 0.000 0.211 95 L C 2.204 179.077 176.870 0.004 0.000 1.107 95 L CA 1.499 56.345 54.840 0.010 0.000 0.783 95 L CB -0.115 41.959 42.059 0.024 0.000 0.919 95 L HN 0.382 nan 8.230 nan 0.000 0.442 96 T N -6.463 108.092 114.554 0.002 0.000 2.958 96 T HA 0.054 4.404 4.350 0.000 0.000 0.256 96 T C 1.049 175.745 174.700 -0.007 0.000 0.983 96 T CA -0.026 62.072 62.100 -0.002 0.000 0.924 96 T CB 0.073 68.943 68.868 0.002 0.000 1.136 96 T HN 0.256 nan 8.240 nan 0.000 0.506 97 N N 0.844 119.540 118.700 -0.006 0.000 2.741 97 N HA -0.125 4.616 4.740 0.000 0.000 0.250 97 N C -0.937 174.568 175.510 -0.007 0.000 1.115 97 N CA 0.467 53.512 53.050 -0.008 0.000 0.724 97 N CB -1.178 37.303 38.487 -0.010 0.000 1.090 97 N HN 0.574 nan 8.380 nan 0.000 0.558 98 L N 1.100 122.321 121.223 -0.004 0.000 2.346 98 L HA 0.543 4.884 4.340 0.000 0.000 0.276 98 L C -1.981 174.887 176.870 -0.002 0.000 1.006 98 L CA -1.775 53.064 54.840 -0.002 0.000 0.817 98 L CB 1.621 43.681 42.059 0.001 0.000 1.272 98 L HN -0.114 nan 8.230 nan 0.000 0.421 99 P HA 0.011 nan 4.420 nan 0.000 0.262 99 P C -0.763 176.536 177.300 -0.002 0.000 1.182 99 P CA 0.209 63.307 63.100 -0.004 0.000 0.761 99 P CB 0.413 32.111 31.700 -0.004 0.000 0.795 100 T N 4.183 118.734 114.554 -0.005 0.000 2.886 100 T HA 0.660 5.010 4.350 0.000 0.000 0.292 100 T C 0.293 174.990 174.700 -0.005 0.000 1.012 100 T CA -0.492 61.607 62.100 -0.001 0.000 0.982 100 T CB 0.865 69.735 68.868 0.002 0.000 1.018 100 T HN 0.338 nan 8.240 nan 0.000 0.451 101 I N -0.318 120.249 120.570 -0.004 0.000 2.797 101 I HA 1.016 5.186 4.170 0.000 0.000 0.307 101 I C -0.732 175.385 176.117 0.001 0.000 1.033 101 I CA -1.448 59.846 61.300 -0.009 0.000 1.071 101 I CB 1.998 39.985 38.000 -0.022 0.000 1.255 101 I HN 0.701 nan 8.210 nan 0.000 0.445 102 A N 4.663 127.484 122.820 0.002 0.000 2.455 102 A HA 0.885 5.206 4.320 0.000 0.000 0.300 102 A C -1.004 176.587 177.584 0.011 0.000 1.040 102 A CA -0.490 51.557 52.037 0.015 0.000 0.697 102 A CB 1.314 20.333 19.000 0.031 0.000 1.265 102 A HN 0.758 nan 8.150 nan 0.000 0.407 103 I N -0.222 120.359 120.570 0.017 0.000 2.969 103 I HA 0.466 4.636 4.170 0.000 0.000 0.307 103 I C 0.023 176.165 176.117 0.041 0.000 1.149 103 I CA -0.994 60.318 61.300 0.020 0.000 1.008 103 I CB 1.564 39.562 38.000 -0.002 0.000 1.232 103 I HN 0.643 nan 8.210 nan 0.000 0.435 104 N N 3.009 121.744 118.700 0.057 0.000 2.407 104 N HA -0.096 4.644 4.740 0.000 0.000 0.250 104 N C 0.571 176.118 175.510 0.061 0.000 1.236 104 N CA 0.501 53.594 53.050 0.073 0.000 0.879 104 N CB 0.869 39.415 38.487 0.098 0.000 1.088 104 N HN 0.907 nan 8.380 nan 0.000 0.450 105 D N 3.430 123.869 120.400 0.064 0.000 2.178 105 D HA -0.172 4.468 4.640 0.000 0.000 0.201 105 D C 1.397 177.753 176.300 0.094 0.000 0.980 105 D CA 1.395 55.435 54.000 0.067 0.000 0.842 105 D CB -0.449 40.390 40.800 0.065 0.000 0.948 105 D HN 0.547 nan 8.370 nan 0.000 0.472 106 A N 0.247 123.131 122.820 0.108 0.000 2.016 106 A HA -0.105 4.215 4.320 0.000 0.000 0.217 106 A C 2.284 179.989 177.584 0.201 0.000 1.162 106 A CA 0.928 53.086 52.037 0.202 0.000 0.662 106 A CB -0.441 18.640 19.000 0.134 0.000 0.812 106 A HN 0.238 nan 8.150 nan 0.000 0.450 107 Q N -0.496 119.371 119.800 0.112 0.000 2.083 107 Q HA -0.038 4.302 4.340 0.000 0.000 0.198 107 Q C 2.449 178.510 176.000 0.102 0.000 0.969 107 Q CA 1.193 57.058 55.803 0.103 0.000 0.838 107 Q CB -0.346 28.429 28.738 0.061 0.000 0.900 107 Q HN 0.661 nan 8.270 nan 0.000 0.436 108 A N 1.327 124.192 122.820 0.074 0.000 1.883 108 A HA -0.169 4.151 4.320 0.000 0.000 0.217 108 A C 2.320 179.932 177.584 0.046 0.000 1.186 108 A CA 1.746 53.825 52.037 0.071 0.000 0.624 108 A CB -0.915 18.111 19.000 0.042 0.000 0.822 108 A HN 0.401 nan 8.150 nan 0.000 0.444 109 A N -0.270 122.533 122.820 -0.028 0.000 1.933 109 A HA 0.150 4.470 4.320 0.000 0.000 0.218 109 A C 2.484 179.797 177.584 -0.451 0.000 1.175 109 A CA 2.105 54.004 52.037 -0.230 0.000 0.628 109 A CB -0.976 17.887 19.000 -0.228 0.000 0.814 109 A HN 1.087 nan 8.150 nan 0.000 0.444 110 A N -1.257 121.408 122.820 -0.258 0.000 1.902 110 A HA -0.206 4.114 4.320 0.000 0.000 0.217 110 A C 2.142 179.787 177.584 0.102 0.000 1.181 110 A CA 1.351 53.333 52.037 -0.091 0.000 0.623 110 A CB -0.946 18.181 19.000 0.211 0.000 0.818 110 A HN 0.849 nan 8.150 nan 0.000 0.443 111 W N 0.540 121.823 121.300 -0.029 0.000 2.358 111 W HA -0.178 4.483 4.660 0.001 0.000 0.303 111 W C 2.397 178.965 176.519 0.081 0.000 1.208 111 W CA 1.674 59.050 57.345 0.052 0.000 1.274 111 W CB -0.143 29.331 29.460 0.024 0.000 1.138 111 W HN 0.444 nan 8.180 nan 0.000 0.515 112 A N 0.648 123.484 122.820 0.028 0.000 1.908 112 A HA -0.242 4.078 4.320 0.000 0.000 0.218 112 A C 1.810 179.420 177.584 0.043 0.000 1.181 112 A CA 1.853 53.852 52.037 -0.063 0.000 0.627 112 A CB -0.878 18.014 19.000 -0.181 0.000 0.818 112 A HN 0.278 nan 8.150 nan 0.000 0.445 113 E N -1.133 119.070 120.200 0.005 0.000 2.106 113 E HA -0.137 4.213 4.350 0.000 0.000 0.192 113 E C 1.743 178.345 176.600 0.003 0.000 0.984 113 E CA 0.946 57.366 56.400 0.034 0.000 0.806 113 E CB -0.436 29.223 29.700 -0.068 0.000 0.750 113 E HN 0.703 nan 8.360 nan 0.000 0.458 114 F N 2.372 122.219 119.950 -0.171 0.000 2.146 114 F HA -0.157 4.371 4.527 0.001 0.000 0.298 114 F C 2.193 177.795 175.800 -0.329 0.000 1.096 114 F CA 1.317 59.180 58.000 -0.228 0.000 1.275 114 F CB 0.060 38.902 39.000 -0.263 0.000 1.008 114 F HN -0.097 nan 8.300 nan 0.000 0.480 115 Q N 0.163 119.670 119.800 -0.488 0.000 2.297 115 Q HA -0.009 4.332 4.340 0.000 0.000 0.204 115 Q C 2.294 178.083 176.000 -0.351 0.000 0.962 115 Q CA 1.095 56.585 55.803 -0.523 0.000 0.879 115 Q CB -0.661 27.799 28.738 -0.463 0.000 0.947 115 Q HN 0.537 nan 8.270 nan 0.000 0.462 116 A N 0.194 122.863 122.820 -0.252 0.000 2.167 116 A HA 0.092 4.413 4.320 0.000 0.000 0.214 116 A C 1.212 178.597 177.584 -0.331 0.000 1.151 116 A CA 0.110 51.976 52.037 -0.284 0.000 0.735 116 A CB -0.108 18.710 19.000 -0.304 0.000 0.802 116 A HN 0.185 nan 8.150 nan 0.000 0.467 117 L N 0.036 121.060 121.223 -0.332 0.000 2.468 117 L HA 0.219 4.559 4.340 0.000 0.000 0.254 117 L C -0.222 176.467 176.870 -0.301 0.000 1.171 117 L CA -0.938 53.726 54.840 -0.293 0.000 0.809 117 L CB 0.142 42.033 42.059 -0.280 0.000 1.155 117 L HN 0.143 nan 8.230 nan 0.000 0.473 118 D N 0.205 120.472 120.400 -0.220 0.000 2.368 118 D HA 0.100 4.740 4.640 0.000 0.000 0.240 118 D C 1.018 177.192 176.300 -0.210 0.000 1.169 118 D CA 0.395 54.285 54.000 -0.183 0.000 0.906 118 D CB 0.948 41.676 40.800 -0.120 0.000 1.187 118 D HN 0.671 nan 8.370 nan 0.000 0.435 119 G N 0.695 109.395 108.800 -0.166 0.000 2.509 119 G HA2 -0.219 3.741 3.960 0.000 0.000 0.218 119 G HA3 -0.219 3.741 3.960 0.000 0.000 0.218 119 G C 1.002 175.843 174.900 -0.098 0.000 1.124 119 G CA 0.518 45.526 45.100 -0.153 0.000 0.776 119 G HN 0.618 nan 8.290 nan 0.000 0.547 120 D N 0.484 120.841 120.400 -0.072 0.000 2.194 120 D HA -0.071 4.569 4.640 0.000 0.000 0.204 120 D C 1.131 177.435 176.300 0.005 0.000 0.964 120 D CA 0.012 53.996 54.000 -0.026 0.000 0.846 120 D CB -0.178 40.610 40.800 -0.020 0.000 0.962 120 D HN 0.123 nan 8.370 nan 0.000 0.490 121 I N 2.790 123.354 120.570 -0.011 0.000 2.587 121 I HA -0.030 4.141 4.170 0.000 0.000 0.284 121 I C 1.660 177.911 176.117 0.223 0.000 1.134 121 I CA 0.468 61.813 61.300 0.076 0.000 1.410 121 I CB 0.635 38.670 38.000 0.058 0.000 1.392 121 I HN 0.096 nan 8.210 nan 0.000 0.545 122 T N 0.989 115.691 114.554 0.247 0.000 3.000 122 T HA 0.169 4.519 4.350 0.000 0.000 0.248 122 T C 0.284 175.112 174.700 0.213 0.000 1.034 122 T CA -0.088 62.186 62.100 0.290 0.000 1.060 122 T CB 0.148 69.108 68.868 0.154 0.000 0.983 122 T HN 0.428 nan 8.240 nan 0.000 0.482 123 D N 0.958 121.463 120.400 0.175 0.000 2.549 123 D HA 0.588 5.228 4.640 0.000 0.000 0.251 123 D C -1.072 175.300 176.300 0.120 0.000 1.153 123 D CA -0.267 53.782 54.000 0.082 0.000 0.861 123 D CB 1.833 42.670 40.800 0.061 0.000 1.207 123 D HN 0.225 nan 8.370 nan 0.000 0.543 124 M N 2.492 122.143 119.600 0.084 0.000 2.433 124 M HA 0.545 5.025 4.480 0.000 0.000 0.290 124 M C -2.064 174.304 176.300 0.114 0.000 1.173 124 M CA -0.824 54.565 55.300 0.148 0.000 0.905 124 M CB 2.084 34.861 32.600 0.296 0.000 1.692 124 M HN 0.125 nan 8.290 nan 0.000 0.462 125 V N 4.446 124.441 119.914 0.135 0.000 2.555 125 V HA 0.526 4.646 4.120 0.000 0.000 0.302 125 V C -1.077 175.142 176.094 0.208 0.000 1.038 125 V CA -0.579 61.805 62.300 0.141 0.000 0.887 125 V CB 1.834 33.713 31.823 0.093 0.000 0.991 125 V HN 0.734 nan 8.190 nan 0.000 0.434 126 F N 6.124 126.117 119.950 0.072 0.000 2.443 126 F HA 0.764 5.292 4.527 0.000 0.000 0.335 126 F C -0.522 175.312 175.800 0.056 0.000 1.104 126 F CA -0.861 57.184 58.000 0.075 0.000 1.013 126 F CB 1.089 40.145 39.000 0.093 0.000 1.136 126 F HN 0.335 nan 8.300 nan 0.000 0.470 127 I N 4.980 125.100 120.570 -0.751 0.000 2.466 127 I HA 0.259 4.429 4.170 0.000 0.000 0.289 127 I C -0.490 175.043 176.117 -0.973 0.000 1.026 127 I CA -0.705 60.196 61.300 -0.665 0.000 1.078 127 I CB 2.140 39.983 38.000 -0.262 0.000 1.249 127 I HN 0.578 nan 8.210 nan 0.000 0.429 128 T N 6.247 120.355 114.554 -0.744 0.000 2.771 128 T HA 0.593 4.943 4.350 0.000 0.000 0.281 128 T C -0.769 173.822 174.700 -0.182 0.000 0.982 128 T CA -0.421 61.444 62.100 -0.393 0.000 0.978 128 T CB 0.758 69.559 68.868 -0.112 0.000 0.930 128 T HN 0.271 nan 8.240 nan 0.000 0.447 129 V N 5.127 124.957 119.914 -0.139 0.000 2.350 129 V HA 0.610 4.731 4.120 0.000 0.000 0.285 129 V C 0.379 176.404 176.094 -0.116 0.000 1.014 129 V CA -0.480 61.753 62.300 -0.112 0.000 0.831 129 V CB 0.778 32.531 31.823 -0.118 0.000 1.000 129 V HN 0.957 nan 8.190 nan 0.000 0.433 130 S N 2.800 118.457 115.700 -0.072 0.000 4.341 130 S HA 0.227 4.697 4.470 0.000 0.000 0.220 130 S C 1.857 176.439 174.600 -0.030 0.000 1.133 130 S CA 0.638 58.804 58.200 -0.056 0.000 1.679 130 S CB 0.997 64.185 63.200 -0.021 0.000 1.237 130 S HN 0.887 nan 8.310 nan 0.000 0.744 131 T N -0.225 114.325 114.554 -0.006 0.000 2.788 131 T HA 0.242 4.592 4.350 0.000 0.000 0.268 131 T C 0.948 175.656 174.700 0.014 0.000 1.044 131 T CA 1.289 63.395 62.100 0.009 0.000 1.139 131 T CB -0.855 68.024 68.868 0.019 0.000 0.867 131 T HN 0.626 nan 8.240 nan 0.000 0.454 132 G N -0.112 108.697 108.800 0.015 0.000 3.108 132 G HA2 0.595 4.555 3.960 0.000 0.000 0.268 132 G HA3 0.595 4.555 3.960 0.000 0.000 0.268 132 G C -1.590 173.300 174.900 -0.015 0.000 1.361 132 G CA -0.729 44.381 45.100 0.017 0.000 1.047 132 G HN 0.288 nan 8.290 nan 0.000 0.540 133 V N 0.256 120.147 119.914 -0.038 0.000 2.407 133 V HA 0.735 4.855 4.120 0.000 0.000 0.291 133 V C 0.561 176.620 176.094 -0.058 0.000 1.018 133 V CA -0.207 62.050 62.300 -0.071 0.000 0.842 133 V CB 1.000 32.761 31.823 -0.103 0.000 0.996 133 V HN 1.048 nan 8.190 nan 0.000 0.426 134 G N 2.350 111.109 108.800 -0.069 0.000 2.537 134 G HA2 0.848 4.808 3.960 0.000 0.000 0.308 134 G HA3 0.848 4.808 3.960 0.000 0.000 0.308 134 G C -0.419 174.412 174.900 -0.115 0.000 1.237 134 G CA -0.358 44.696 45.100 -0.077 0.000 0.968 134 G HN 1.060 nan 8.290 nan 0.000 0.481 135 G N -1.861 106.882 108.800 -0.094 0.000 2.725 135 G HA2 0.813 4.773 3.960 0.000 0.000 0.288 135 G HA3 0.813 4.773 3.960 0.000 0.000 0.288 135 G C -0.826 174.117 174.900 0.071 0.000 1.399 135 G CA -0.192 44.887 45.100 -0.035 0.000 0.859 135 G HN 1.341 nan 8.290 nan 0.000 0.479 136 G N -1.404 107.493 108.800 0.162 0.000 2.746 136 G HA2 0.591 4.552 3.960 0.000 0.000 0.297 136 G HA3 0.591 4.552 3.960 0.000 0.000 0.297 136 G C -1.676 173.315 174.900 0.151 0.000 1.426 136 G CA -0.384 44.820 45.100 0.173 0.000 0.989 136 G HN 0.959 nan 8.290 nan 0.000 0.520 137 V N 1.701 121.673 119.914 0.097 0.000 2.409 137 V HA 0.519 4.639 4.120 0.000 0.000 0.291 137 V C -0.160 175.951 176.094 0.028 0.000 1.020 137 V CA -0.737 61.602 62.300 0.065 0.000 0.848 137 V CB 1.500 33.352 31.823 0.049 0.000 0.990 137 V HN 0.584 nan 8.190 nan 0.000 0.430 138 V N 3.954 123.858 119.914 -0.017 0.000 2.370 138 V HA 0.539 4.660 4.120 0.000 0.000 0.283 138 V C 0.137 176.156 176.094 -0.126 0.000 1.023 138 V CA -0.068 62.149 62.300 -0.138 0.000 0.857 138 V CB 1.775 33.322 31.823 -0.459 0.000 0.985 138 V HN 0.886 nan 8.190 nan 0.000 0.443 139 S N 2.827 118.476 115.700 -0.086 0.000 2.561 139 S HA 0.648 5.118 4.470 0.000 0.000 0.303 139 S C 0.661 175.247 174.600 -0.022 0.000 1.110 139 S CA 0.081 58.259 58.200 -0.038 0.000 1.034 139 S CB 1.548 64.743 63.200 -0.010 0.000 1.010 139 S HN 1.487 nan 8.310 nan 0.000 0.482 140 G N 1.594 110.399 108.800 0.008 0.000 2.323 140 G HA2 -0.291 3.670 3.960 0.000 0.000 0.292 140 G HA3 -0.291 3.670 3.960 0.000 0.000 0.292 140 G C 0.624 175.566 174.900 0.070 0.000 1.040 140 G CA -0.042 45.086 45.100 0.045 0.000 0.942 140 G HN 1.480 nan 8.290 nan 0.000 0.506 141 C N -2.180 117.157 119.300 0.061 0.000 4.358 141 C HA -0.140 4.321 4.460 0.000 0.000 0.287 141 C C 0.945 176.057 174.990 0.203 0.000 1.414 141 C CA 1.398 60.508 59.018 0.153 0.000 1.949 141 C CB -2.156 25.788 27.740 0.340 0.000 1.274 141 C HN 0.819 nan 8.230 nan 0.000 0.793 142 K N -0.192 120.236 120.400 0.046 0.000 2.426 142 K HA 0.600 4.921 4.320 0.000 0.000 0.254 142 K C -0.333 176.220 176.600 -0.078 0.000 0.936 142 K CA -0.769 55.508 56.287 -0.016 0.000 0.801 142 K CB 1.860 34.339 32.500 -0.036 0.000 1.139 142 K HN 0.160 nan 8.250 nan 0.000 0.424 143 L N 4.496 125.591 121.223 -0.212 0.000 2.462 143 L HA 0.153 4.493 4.340 0.000 0.000 0.272 143 L C -0.906 175.894 176.870 -0.116 0.000 1.166 143 L CA 0.299 55.050 54.840 -0.149 0.000 0.880 143 L CB 0.161 42.052 42.059 -0.281 0.000 1.142 143 L HN 0.486 nan 8.230 nan 0.000 0.473 144 L N 5.940 127.135 121.223 -0.047 0.000 2.260 144 L HA 0.302 4.642 4.340 0.000 0.000 0.289 144 L C 1.188 178.052 176.870 -0.009 0.000 1.057 144 L CA -0.014 54.809 54.840 -0.027 0.000 0.811 144 L CB 0.937 42.994 42.059 -0.003 0.000 1.184 144 L HN 0.878 nan 8.230 nan 0.000 0.429 145 T N -1.292 113.251 114.554 -0.019 0.000 3.023 145 T HA 0.336 4.686 4.350 0.000 0.000 0.249 145 T C 0.873 175.586 174.700 0.023 0.000 1.050 145 T CA 0.322 62.424 62.100 0.003 0.000 1.088 145 T CB 0.467 69.322 68.868 -0.021 0.000 0.946 145 T HN 0.851 nan 8.240 nan 0.000 0.480 146 G N 2.163 110.969 108.800 0.009 0.000 2.705 146 G HA2 -0.013 3.947 3.960 0.000 0.000 0.686 146 G HA3 -0.013 3.947 3.960 0.000 0.000 0.686 146 G C -1.999 172.903 174.900 0.004 0.000 1.285 146 G CA -0.479 44.628 45.100 0.013 0.000 0.800 146 G HN 0.180 nan 8.290 nan 0.000 0.611 147 P HA 0.038 nan 4.420 nan 0.000 0.218 147 P C 1.717 179.016 177.300 -0.002 0.000 1.148 147 P CA 2.032 65.129 63.100 -0.004 0.000 0.822 147 P CB 0.112 31.809 31.700 -0.005 0.000 0.784 148 G N -2.224 106.577 108.800 0.001 0.000 3.233 148 G HA2 0.356 4.316 3.960 0.000 0.000 0.234 148 G HA3 0.356 4.316 3.960 0.000 0.000 0.234 148 G C 0.977 175.881 174.900 0.006 0.000 1.137 148 G CA 0.266 45.367 45.100 0.000 0.000 0.763 148 G HN 0.374 nan 8.290 nan 0.000 0.549 149 G N -0.212 108.599 108.800 0.018 0.000 2.148 149 G HA2 -0.275 3.685 3.960 0.000 0.000 0.254 149 G HA3 -0.275 3.685 3.960 0.000 0.000 0.254 149 G C 0.991 175.939 174.900 0.080 0.000 0.981 149 G CA 0.624 45.749 45.100 0.042 0.000 0.670 149 G HN 0.665 nan 8.290 nan 0.000 0.528 150 L N 0.758 122.014 121.223 0.054 0.000 2.477 150 L HA 0.771 5.112 4.340 0.000 0.000 0.220 150 L C 1.998 179.022 176.870 0.257 0.000 1.106 150 L CA 1.429 56.304 54.840 0.058 0.000 0.851 150 L CB -0.280 41.740 42.059 -0.065 0.000 0.994 150 L HN 0.757 nan 8.230 nan 0.000 0.462 151 A N -0.261 122.653 122.820 0.158 0.000 2.531 151 A HA 0.404 4.724 4.320 0.000 0.000 0.236 151 A C 1.454 179.132 177.584 0.157 0.000 1.062 151 A CA 0.511 52.628 52.037 0.134 0.000 0.760 151 A CB -0.813 18.231 19.000 0.073 0.000 0.995 151 A HN 1.100 nan 8.150 nan 0.000 0.501 152 G N 1.107 109.982 108.800 0.125 0.000 2.141 152 G HA2 -0.219 3.741 3.960 0.000 0.000 0.242 152 G HA3 -0.219 3.741 3.960 0.000 0.000 0.242 152 G C 0.116 175.038 174.900 0.037 0.000 0.982 152 G CA 0.684 45.829 45.100 0.075 0.000 0.662 152 G HN 1.156 nan 8.290 nan 0.000 0.527 153 H N 0.319 119.437 119.070 0.081 0.000 2.983 153 H HA 0.373 4.929 4.556 0.001 0.000 0.222 153 H C 2.152 177.554 175.328 0.124 0.000 1.828 153 H CA 0.384 56.505 56.048 0.121 0.000 1.309 153 H CB -0.287 29.546 29.762 0.118 0.000 1.644 153 H HN 0.562 nan 8.280 nan 0.000 0.561 154 I N -3.362 117.268 120.570 0.099 0.000 3.291 154 I HA 0.114 4.284 4.170 0.000 0.000 0.279 154 I C 2.242 178.361 176.117 0.003 0.000 1.294 154 I CA 0.669 62.004 61.300 0.057 0.000 1.428 154 I CB -0.227 37.790 38.000 0.029 0.000 1.070 154 I HN 0.287 nan 8.210 nan 0.000 0.478 155 G N 0.176 108.951 108.800 -0.041 0.000 2.534 155 G HA2 -0.101 3.859 3.960 0.000 0.000 0.217 155 G HA3 -0.101 3.859 3.960 0.000 0.000 0.217 155 G C 1.059 175.696 174.900 -0.439 0.000 1.128 155 G CA 0.332 45.295 45.100 -0.230 0.000 0.784 155 G HN 0.603 nan 8.290 nan 0.000 0.542 156 H N 0.568 119.679 119.070 0.068 0.000 2.472 156 H HA 0.167 4.723 4.556 0.000 0.000 0.287 156 H C 0.384 175.740 175.328 0.047 0.000 1.112 156 H CA 0.290 56.374 56.048 0.060 0.000 1.021 156 H CB -0.070 29.739 29.762 0.078 0.000 1.635 156 H HN 0.310 nan 8.280 nan 0.000 0.559 157 T N -1.330 113.267 114.554 0.071 0.000 2.943 157 T HA 0.343 4.693 4.350 0.000 0.000 0.284 157 T C 0.292 175.004 174.700 0.021 0.000 1.015 157 T CA -0.959 61.171 62.100 0.051 0.000 1.042 157 T CB 2.144 71.037 68.868 0.041 0.000 1.055 157 T HN 0.059 nan 8.240 nan 0.000 0.500 158 L N 1.811 123.044 121.223 0.016 0.000 2.410 158 L HA 0.537 4.877 4.340 0.000 0.000 0.273 158 L C 1.030 177.895 176.870 -0.010 0.000 1.152 158 L CA 0.390 55.231 54.840 0.001 0.000 0.855 158 L CB 0.195 42.250 42.059 -0.006 0.000 1.129 158 L HN 0.946 nan 8.230 nan 0.000 0.463 159 A N 3.296 126.108 122.820 -0.014 0.000 1.993 159 A HA 0.240 4.560 4.320 0.000 0.000 0.207 159 A C 0.106 177.679 177.584 -0.018 0.000 1.224 159 A CA 0.469 52.495 52.037 -0.018 0.000 0.749 159 A CB 0.041 19.031 19.000 -0.017 0.000 0.884 159 A HN 0.695 nan 8.150 nan 0.000 0.467 160 D N -1.811 118.579 120.400 -0.017 0.000 2.548 160 D HA 0.207 4.847 4.640 0.000 0.000 0.214 160 D C -2.616 173.656 176.300 -0.046 0.000 1.345 160 D CA -0.981 53.012 54.000 -0.012 0.000 0.945 160 D CB 1.672 42.480 40.800 0.014 0.000 1.499 160 D HN -0.097 nan 8.370 nan 0.000 0.579 161 P HA -0.057 nan 4.420 nan 0.000 0.228 161 P C 0.262 177.334 177.300 -0.380 0.000 1.151 161 P CA 0.920 63.870 63.100 -0.250 0.000 0.770 161 P CB 0.137 31.638 31.700 -0.332 0.000 0.786 162 H N -1.299 117.769 119.070 -0.003 0.000 2.486 162 H HA 0.398 4.955 4.556 0.001 0.000 0.284 162 H C 1.387 176.713 175.328 -0.003 0.000 1.103 162 H CA -0.306 55.740 56.048 -0.003 0.000 1.089 162 H CB 0.092 29.850 29.762 -0.006 0.000 1.603 162 H HN 0.100 nan 8.280 nan 0.000 0.557 163 G N 0.984 109.818 108.800 0.056 0.000 2.543 163 G HA2 0.321 4.281 3.960 0.000 0.000 0.290 163 G HA3 0.321 4.281 3.960 0.000 0.000 0.290 163 G C -2.248 172.670 174.900 0.031 0.000 1.310 163 G CA -1.449 43.675 45.100 0.040 0.000 1.025 163 G HN 0.005 nan 8.290 nan 0.000 0.502 164 P HA 0.236 nan 4.420 nan 0.000 0.272 164 P C -0.155 177.159 177.300 0.024 0.000 1.223 164 P CA -0.517 62.598 63.100 0.024 0.000 0.784 164 P CB 0.794 32.507 31.700 0.022 0.000 0.923 165 V N 1.960 121.890 119.914 0.026 0.000 2.572 165 V HA 0.007 4.127 4.120 0.000 0.000 0.291 165 V C 0.974 177.092 176.094 0.040 0.000 1.039 165 V CA -0.063 62.255 62.300 0.030 0.000 1.055 165 V CB 0.572 32.411 31.823 0.026 0.000 0.969 165 V HN 0.762 nan 8.190 nan 0.000 0.482 166 C N 4.265 123.598 119.300 0.055 0.000 2.382 166 C HA 0.592 5.052 4.460 0.000 0.000 0.363 166 C C 2.004 177.046 174.990 0.087 0.000 1.213 166 C CA 0.191 59.258 59.018 0.082 0.000 2.363 166 C CB 0.783 28.599 27.740 0.126 0.000 2.397 166 C HN 1.089 nan 8.230 nan 0.000 0.573 167 G N 1.162 110.024 108.800 0.104 0.000 2.462 167 G HA2 -0.224 3.736 3.960 0.000 0.000 0.220 167 G HA3 -0.224 3.736 3.960 0.000 0.000 0.220 167 G C 1.498 176.438 174.900 0.066 0.000 1.121 167 G CA 1.414 46.564 45.100 0.084 0.000 0.758 167 G HN 1.154 nan 8.290 nan 0.000 0.559 168 C N -1.276 118.067 119.300 0.072 0.000 2.456 168 C HA 0.511 4.971 4.460 0.000 0.000 0.279 168 C C 2.349 177.346 174.990 0.013 0.000 1.427 168 C CA 0.278 59.287 59.018 -0.015 0.000 1.778 168 C CB -0.621 27.047 27.740 -0.121 0.000 1.842 168 C HN 1.160 nan 8.230 nan 0.000 0.531 169 G N 0.154 108.980 108.800 0.043 0.000 2.278 169 G HA2 -0.148 3.813 3.960 0.000 0.000 0.210 169 G HA3 -0.148 3.813 3.960 0.000 0.000 0.210 169 G C 0.258 175.179 174.900 0.035 0.000 1.000 169 G CA -0.074 45.048 45.100 0.036 0.000 0.635 169 G HN 0.653 nan 8.290 nan 0.000 0.495 170 R N 1.066 121.595 120.500 0.047 0.000 2.641 170 R HA 0.462 4.802 4.340 0.000 0.000 0.269 170 R C -0.100 176.223 176.300 0.038 0.000 1.074 170 R CA 0.492 56.618 56.100 0.043 0.000 1.133 170 R CB 0.326 30.662 30.300 0.061 0.000 1.029 170 R HN 0.174 nan 8.270 nan 0.000 0.488 171 T N 1.254 115.819 114.554 0.018 0.000 2.749 171 T HA 0.292 4.642 4.350 0.000 0.000 0.295 171 T C 0.858 175.559 174.700 0.003 0.000 0.936 171 T CA 0.402 62.506 62.100 0.008 0.000 1.060 171 T CB 1.162 70.023 68.868 -0.011 0.000 0.904 171 T HN 0.846 nan 8.240 nan 0.000 0.500 172 G N 2.206 111.013 108.800 0.011 0.000 2.142 172 G HA2 -0.240 3.720 3.960 0.000 0.000 0.225 172 G HA3 -0.240 3.720 3.960 0.000 0.000 0.225 172 G C 0.463 175.364 174.900 0.001 0.000 1.015 172 G CA -0.518 44.584 45.100 0.002 0.000 0.716 172 G HN 0.875 nan 8.290 nan 0.000 0.508 173 C N -0.579 118.729 119.300 0.013 0.000 2.741 173 C HA 0.232 4.692 4.460 0.000 0.000 0.403 173 C C 2.503 177.470 174.990 -0.039 0.000 1.282 173 C CA 0.105 59.119 59.018 -0.006 0.000 2.053 173 C CB 0.732 28.477 27.740 0.008 0.000 2.731 173 C HN 0.487 nan 8.230 nan 0.000 0.680 174 V N 1.888 121.766 119.914 -0.060 0.000 2.278 174 V HA -0.247 3.873 4.120 0.000 0.000 0.251 174 V C 2.431 178.479 176.094 -0.076 0.000 1.062 174 V CA 2.495 64.759 62.300 -0.059 0.000 1.038 174 V CB -0.837 30.950 31.823 -0.060 0.000 0.646 174 V HN 1.002 nan 8.190 nan 0.000 0.447 175 E N -0.032 120.072 120.200 -0.160 0.000 2.085 175 E HA -0.254 4.097 4.350 0.000 0.000 0.194 175 E C 2.195 178.762 176.600 -0.054 0.000 0.994 175 E CA 1.387 57.699 56.400 -0.147 0.000 0.801 175 E CB -0.271 29.250 29.700 -0.299 0.000 0.743 175 E HN 0.597 nan 8.360 nan 0.000 0.453 176 A N 0.196 122.996 122.820 -0.033 0.000 2.070 176 A HA -0.124 4.196 4.320 0.000 0.000 0.220 176 A C 1.938 179.527 177.584 0.008 0.000 1.159 176 A CA 1.162 53.202 52.037 0.004 0.000 0.656 176 A CB -0.275 18.736 19.000 0.017 0.000 0.800 176 A HN 0.336 nan 8.150 nan 0.000 0.453 177 I N -2.258 118.314 120.570 0.003 0.000 3.300 177 I HA 0.092 4.262 4.170 0.000 0.000 0.279 177 I C 2.496 178.631 176.117 0.030 0.000 1.172 177 I CA 0.818 62.127 61.300 0.014 0.000 1.431 177 I CB 0.025 38.030 38.000 0.009 0.000 1.240 177 I HN 0.217 nan 8.210 nan 0.000 0.453 178 A N 0.494 123.332 122.820 0.030 0.000 2.095 178 A HA 0.122 4.443 4.320 0.000 0.000 0.212 178 A C 1.404 179.025 177.584 0.062 0.000 1.162 178 A CA 0.369 52.448 52.037 0.070 0.000 0.753 178 A CB -0.341 18.708 19.000 0.081 0.000 0.840 178 A HN 0.426 nan 8.150 nan 0.000 0.468 179 S N -1.025 114.689 115.700 0.023 0.000 2.600 179 S HA 0.407 4.877 4.470 0.000 0.000 0.265 179 S C 1.424 176.040 174.600 0.028 0.000 1.325 179 S CA 0.044 58.248 58.200 0.008 0.000 1.002 179 S CB 0.967 64.164 63.200 -0.005 0.000 0.921 179 S HN 0.568 nan 8.310 nan 0.000 0.554 180 G N 0.556 109.367 108.800 0.020 0.000 2.450 180 G HA2 -0.214 3.746 3.960 0.000 0.000 0.220 180 G HA3 -0.214 3.746 3.960 0.000 0.000 0.220 180 G C 1.527 176.454 174.900 0.045 0.000 1.130 180 G CA 0.518 45.646 45.100 0.047 0.000 0.760 180 G HN 0.738 nan 8.290 nan 0.000 0.557 181 R N 0.151 120.670 120.500 0.031 0.000 2.073 181 R HA -0.034 4.307 4.340 0.000 0.000 0.229 181 R C 2.851 179.169 176.300 0.030 0.000 1.120 181 R CA 1.272 57.390 56.100 0.031 0.000 0.967 181 R CB -0.595 29.723 30.300 0.030 0.000 0.862 181 R HN 0.357 nan 8.270 nan 0.000 0.436 182 G N 0.816 109.633 108.800 0.028 0.000 2.408 182 G HA2 -0.193 3.767 3.960 0.000 0.000 0.217 182 G HA3 -0.193 3.767 3.960 0.000 0.000 0.217 182 G C 1.493 176.410 174.900 0.028 0.000 1.150 182 G CA 0.366 45.482 45.100 0.026 0.000 0.776 182 G HN 0.209 nan 8.290 nan 0.000 0.542 183 I N 1.353 121.945 120.570 0.037 0.000 2.179 183 I HA -0.191 3.979 4.170 0.000 0.000 0.242 183 I C 3.268 179.401 176.117 0.025 0.000 1.088 183 I CA 1.115 62.435 61.300 0.034 0.000 1.357 183 I CB -0.160 37.872 38.000 0.054 0.000 1.051 183 I HN 0.239 nan 8.210 nan 0.000 0.409 184 A N 0.471 123.311 122.820 0.033 0.000 1.969 184 A HA -0.094 4.226 4.320 0.000 0.000 0.218 184 A C 2.447 180.042 177.584 0.020 0.000 1.169 184 A CA 1.680 53.733 52.037 0.027 0.000 0.635 184 A CB -0.702 18.317 19.000 0.033 0.000 0.810 184 A HN 0.442 nan 8.150 nan 0.000 0.445 185 A N -0.655 122.177 122.820 0.020 0.000 2.066 185 A HA 0.367 4.687 4.320 0.000 0.000 0.218 185 A C 2.179 179.771 177.584 0.012 0.000 1.157 185 A CA 1.419 53.466 52.037 0.017 0.000 0.670 185 A CB -0.522 18.490 19.000 0.019 0.000 0.804 185 A HN 0.951 nan 8.150 nan 0.000 0.453 186 A N -0.566 122.260 122.820 0.011 0.000 2.218 186 A HA 0.592 4.912 4.320 0.000 0.000 0.209 186 A C 1.311 178.895 177.584 0.001 0.000 1.168 186 A CA 0.601 52.642 52.037 0.006 0.000 0.804 186 A CB -0.615 18.389 19.000 0.006 0.000 0.834 186 A HN 0.869 nan 8.150 nan 0.000 0.482 187 A N 0.342 123.163 122.820 0.002 0.000 2.492 187 A HA 0.478 4.798 4.320 0.000 0.000 0.254 187 A C 0.241 177.824 177.584 -0.002 0.000 1.091 187 A CA 0.080 52.116 52.037 -0.002 0.000 0.768 187 A CB 0.008 19.009 19.000 0.001 0.000 1.028 187 A HN 0.621 nan 8.150 nan 0.000 0.498 188 Q N 0.873 120.670 119.800 -0.006 0.000 2.418 188 Q HA 0.646 4.986 4.340 0.000 0.000 0.276 188 Q C 0.911 176.908 176.000 -0.006 0.000 1.081 188 Q CA -0.282 55.518 55.803 -0.005 0.000 0.864 188 Q CB 1.738 30.472 28.738 -0.007 0.000 1.384 188 Q HN 1.518 nan 8.270 nan 0.000 0.467 189 G N 1.309 110.106 108.800 -0.005 0.000 2.574 189 G HA2 -0.415 3.545 3.960 0.000 0.000 0.286 189 G HA3 -0.415 3.545 3.960 0.000 0.000 0.286 189 G C 0.633 175.531 174.900 -0.003 0.000 1.212 189 G CA 0.660 45.757 45.100 -0.005 0.000 0.979 189 G HN 0.880 nan 8.290 nan 0.000 0.557 190 E N 0.211 120.409 120.200 -0.004 0.000 2.418 190 E HA 0.064 4.414 4.350 0.000 0.000 0.197 190 E C 2.232 178.832 176.600 -0.000 0.000 1.026 190 E CA 1.163 57.562 56.400 -0.002 0.000 0.862 190 E CB -0.026 29.672 29.700 -0.002 0.000 0.799 190 E HN 0.315 nan 8.360 nan 0.000 0.518 191 L N 1.168 122.390 121.223 -0.002 0.000 2.509 191 L HA 0.242 4.583 4.340 0.000 0.000 0.222 191 L C 0.916 177.788 176.870 0.003 0.000 1.123 191 L CA 0.195 55.035 54.840 -0.000 0.000 0.856 191 L CB -0.361 41.694 42.059 -0.006 0.000 0.985 191 L HN 0.111 nan 8.230 nan 0.000 0.456 192 A N -0.576 122.246 122.820 0.002 0.000 2.548 192 A HA 0.414 4.734 4.320 0.000 0.000 0.247 192 A C 1.537 179.125 177.584 0.007 0.000 1.067 192 A CA 0.723 52.762 52.037 0.004 0.000 0.757 192 A CB -0.631 18.371 19.000 0.003 0.000 0.996 192 A HN 0.740 nan 8.150 nan 0.000 0.504 193 G N 0.991 109.797 108.800 0.010 0.000 2.195 193 G HA2 0.139 4.099 3.960 0.000 0.000 0.246 193 G HA3 0.139 4.099 3.960 0.000 0.000 0.246 193 G C 0.588 175.497 174.900 0.015 0.000 0.984 193 G CA 0.390 45.496 45.100 0.011 0.000 0.633 193 G HN 2.191 nan 8.290 nan 0.000 0.525 194 A N 0.772 123.602 122.820 0.016 0.000 2.388 194 A HA 0.586 4.906 4.320 0.000 0.000 0.257 194 A C 0.530 178.131 177.584 0.029 0.000 1.095 194 A CA 0.581 52.632 52.037 0.022 0.000 0.791 194 A CB 0.285 19.298 19.000 0.021 0.000 1.029 194 A HN 0.859 nan 8.150 nan 0.000 0.489 195 D N 1.047 121.468 120.400 0.036 0.000 2.411 195 D HA 0.450 5.091 4.640 0.000 0.000 0.251 195 D C 1.107 177.450 176.300 0.072 0.000 1.201 195 D CA 0.056 54.083 54.000 0.045 0.000 0.996 195 D CB 0.668 41.491 40.800 0.038 0.000 1.101 195 D HN 0.427 nan 8.370 nan 0.000 0.504 196 A N 0.367 123.241 122.820 0.090 0.000 1.917 196 A HA -0.281 4.039 4.320 0.000 0.000 0.219 196 A C 1.972 179.706 177.584 0.251 0.000 1.182 196 A CA 2.474 54.613 52.037 0.171 0.000 0.633 196 A CB -0.934 18.162 19.000 0.159 0.000 0.819 196 A HN 0.657 nan 8.150 nan 0.000 0.448 197 K N -0.713 119.768 120.400 0.135 0.000 2.020 197 K HA -0.142 4.178 4.320 0.000 0.000 0.212 197 K C 2.043 178.725 176.600 0.136 0.000 1.050 197 K CA 2.387 58.738 56.287 0.107 0.000 0.929 197 K CB -0.766 31.760 32.500 0.043 0.000 0.714 197 K HN 0.420 nan 8.250 nan 0.000 0.443 198 T N 0.968 115.580 114.554 0.096 0.000 2.684 198 T HA -0.122 4.228 4.350 0.000 0.000 0.267 198 T C 1.838 176.590 174.700 0.087 0.000 1.036 198 T CA 1.765 63.911 62.100 0.077 0.000 1.148 198 T CB -0.284 68.614 68.868 0.049 0.000 0.863 198 T HN 0.179 nan 8.240 nan 0.000 0.436 199 I N 0.003 120.627 120.570 0.090 0.000 2.208 199 I HA -0.145 4.026 4.170 0.000 0.000 0.245 199 I C 2.021 178.148 176.117 0.017 0.000 1.097 199 I CA 1.401 62.722 61.300 0.036 0.000 1.363 199 I CB -0.405 37.598 38.000 0.005 0.000 1.051 199 I HN 0.143 nan 8.210 nan 0.000 0.413 200 F N 0.846 120.811 119.950 0.024 0.000 2.171 200 F HA -0.227 4.300 4.527 0.000 0.000 0.300 200 F C 2.678 178.496 175.800 0.030 0.000 1.090 200 F CA 1.808 59.828 58.000 0.033 0.000 1.293 200 F CB -0.777 38.235 39.000 0.020 0.000 1.013 200 F HN -0.003 nan 8.300 nan 0.000 0.486 201 T N -0.100 114.573 114.554 0.199 0.000 2.708 201 T HA -0.158 4.192 4.350 0.000 0.000 0.266 201 T C 2.145 176.888 174.700 0.072 0.000 1.037 201 T CA 1.066 63.236 62.100 0.116 0.000 1.146 201 T CB -0.149 68.770 68.868 0.084 0.000 0.865 201 T HN 0.059 nan 8.240 nan 0.000 0.435 202 R N 1.451 121.982 120.500 0.051 0.000 2.081 202 R HA 0.079 4.419 4.340 0.000 0.000 0.235 202 R C 2.751 179.057 176.300 0.010 0.000 1.131 202 R CA 1.409 57.523 56.100 0.022 0.000 0.960 202 R CB -1.235 29.070 30.300 0.009 0.000 0.856 202 R HN 0.457 nan 8.270 nan 0.000 0.436 203 A N 0.879 123.697 122.820 -0.004 0.000 1.940 203 A HA -0.089 4.232 4.320 0.000 0.000 0.219 203 A C 2.467 180.066 177.584 0.025 0.000 1.176 203 A CA 1.858 53.885 52.037 -0.016 0.000 0.631 203 A CB -1.131 17.822 19.000 -0.078 0.000 0.814 203 A HN 0.434 nan 8.150 nan 0.000 0.446 204 G N -0.693 108.141 108.800 0.057 0.000 2.450 204 G HA2 -0.209 3.751 3.960 0.000 0.000 0.220 204 G HA3 -0.209 3.751 3.960 0.000 0.000 0.220 204 G C 1.267 176.192 174.900 0.041 0.000 1.130 204 G CA 0.955 46.094 45.100 0.065 0.000 0.760 204 G HN 0.621 nan 8.290 nan 0.000 0.557 205 Q N 0.122 119.941 119.800 0.031 0.000 2.247 205 Q HA 0.235 4.575 4.340 0.000 0.000 0.205 205 Q C 1.430 177.437 176.000 0.011 0.000 0.896 205 Q CA 0.470 56.285 55.803 0.020 0.000 0.950 205 Q CB 0.323 29.072 28.738 0.018 0.000 1.054 205 Q HN 0.539 nan 8.270 nan 0.000 0.482 206 G N 2.052 110.857 108.800 0.009 0.000 2.136 206 G HA2 -0.242 3.719 3.960 0.000 0.000 0.242 206 G HA3 -0.242 3.719 3.960 0.000 0.000 0.242 206 G C -0.247 174.645 174.900 -0.013 0.000 0.989 206 G CA 0.201 45.300 45.100 -0.001 0.000 0.682 206 G HN 0.441 nan 8.290 nan 0.000 0.522 207 D N 0.561 120.952 120.400 -0.014 0.000 2.363 207 D HA 0.201 4.842 4.640 0.000 0.000 0.263 207 D C 1.433 177.708 176.300 -0.041 0.000 1.258 207 D CA 0.413 54.400 54.000 -0.023 0.000 0.907 207 D CB 0.683 41.472 40.800 -0.018 0.000 1.107 207 D HN 0.532 nan 8.370 nan 0.000 0.495 208 E N 3.584 123.756 120.200 -0.046 0.000 2.058 208 E HA -0.284 4.066 4.350 0.000 0.000 0.194 208 E C 1.650 178.202 176.600 -0.080 0.000 0.997 208 E CA 1.530 57.889 56.400 -0.068 0.000 0.801 208 E CB -0.048 29.619 29.700 -0.055 0.000 0.746 208 E HN 0.638 nan 8.360 nan 0.000 0.450 209 Q N -0.304 119.461 119.800 -0.059 0.000 2.050 209 Q HA -0.189 4.151 4.340 0.000 0.000 0.202 209 Q C 2.187 178.149 176.000 -0.064 0.000 0.980 209 Q CA 1.574 57.344 55.803 -0.056 0.000 0.840 209 Q CB -0.302 28.413 28.738 -0.038 0.000 0.898 209 Q HN 0.427 nan 8.270 nan 0.000 0.424 210 A N 0.744 123.526 122.820 -0.062 0.000 1.883 210 A HA -0.265 4.056 4.320 0.000 0.000 0.217 210 A C 1.957 179.477 177.584 -0.107 0.000 1.186 210 A CA 1.744 53.734 52.037 -0.079 0.000 0.624 210 A CB -0.644 18.318 19.000 -0.064 0.000 0.822 210 A HN 0.521 nan 8.150 nan 0.000 0.444 211 Q N -1.113 118.628 119.800 -0.098 0.000 2.061 211 Q HA -0.216 4.124 4.340 0.000 0.000 0.204 211 Q C 2.356 178.278 176.000 -0.130 0.000 0.984 211 Q CA 1.555 57.297 55.803 -0.102 0.000 0.846 211 Q CB -0.182 28.467 28.738 -0.149 0.000 0.902 211 Q HN 0.598 nan 8.270 nan 0.000 0.421 212 Q N 0.335 120.035 119.800 -0.167 0.000 2.119 212 Q HA -0.078 4.262 4.340 0.000 0.000 0.201 212 Q C 2.182 178.169 176.000 -0.021 0.000 0.972 212 Q CA 1.008 56.734 55.803 -0.129 0.000 0.847 212 Q CB -0.199 28.471 28.738 -0.113 0.000 0.903 212 Q HN 0.440 nan 8.270 nan 0.000 0.433 213 L N -0.187 121.015 121.223 -0.035 0.000 2.083 213 L HA -0.164 4.176 4.340 0.000 0.000 0.209 213 L C 2.254 179.128 176.870 0.006 0.000 1.083 213 L CA 0.930 55.758 54.840 -0.019 0.000 0.752 213 L CB -0.375 41.659 42.059 -0.042 0.000 0.899 213 L HN 0.170 nan 8.230 nan 0.000 0.433 214 I N -1.619 118.944 120.570 -0.013 0.000 2.400 214 I HA -0.218 3.953 4.170 0.000 0.000 0.248 214 I C 2.490 178.723 176.117 0.194 0.000 1.109 214 I CA 0.710 62.018 61.300 0.013 0.000 1.425 214 I CB -0.407 37.444 38.000 -0.248 0.000 1.094 214 I HN 0.255 nan 8.210 nan 0.000 0.425 215 H N 0.488 119.587 119.070 0.048 0.000 2.352 215 H HA -0.202 4.354 4.556 0.000 0.000 0.299 215 H C 2.387 177.740 175.328 0.041 0.000 1.097 215 H CA 1.486 57.612 56.048 0.130 0.000 1.311 215 H CB 0.011 29.841 29.762 0.114 0.000 1.377 215 H HN 0.232 nan 8.280 nan 0.000 0.504 216 R N 0.583 121.157 120.500 0.124 0.000 2.081 216 R HA -0.135 4.205 4.340 0.000 0.000 0.235 216 R C 2.762 179.087 176.300 0.042 0.000 1.131 216 R CA 1.401 57.517 56.100 0.027 0.000 0.960 216 R CB -0.166 30.144 30.300 0.016 0.000 0.856 216 R HN 0.083 nan 8.270 nan 0.000 0.436 217 S N -0.318 115.449 115.700 0.111 0.000 2.359 217 S HA -0.160 4.310 4.470 0.000 0.000 0.224 217 S C 1.970 176.685 174.600 0.192 0.000 1.035 217 S CA 1.419 59.726 58.200 0.178 0.000 1.018 217 S CB -0.290 63.080 63.200 0.283 0.000 0.876 217 S HN 0.533 nan 8.310 nan 0.000 0.448 218 A N 1.546 124.453 122.820 0.145 0.000 1.930 218 A HA 0.014 4.334 4.320 0.000 0.000 0.217 218 A C 2.120 179.749 177.584 0.074 0.000 1.175 218 A CA 1.808 53.813 52.037 -0.055 0.000 0.627 218 A CB -0.744 18.117 19.000 -0.231 0.000 0.815 218 A HN 0.577 nan 8.150 nan 0.000 0.443 219 R N -0.076 120.412 120.500 -0.020 0.000 2.081 219 R HA -0.085 4.255 4.340 0.000 0.000 0.235 219 R C 2.003 178.239 176.300 -0.107 0.000 1.131 219 R CA 2.553 58.496 56.100 -0.263 0.000 0.960 219 R CB -1.381 28.587 30.300 -0.553 0.000 0.856 219 R HN 0.403 nan 8.270 nan 0.000 0.436 220 T N 0.997 115.520 114.554 -0.051 0.000 2.720 220 T HA -0.130 4.220 4.350 0.000 0.000 0.268 220 T C 1.565 176.265 174.700 -0.000 0.000 1.037 220 T CA 1.457 63.544 62.100 -0.022 0.000 1.144 220 T CB -0.278 68.592 68.868 0.004 0.000 0.864 220 T HN 0.121 nan 8.240 nan 0.000 0.444 221 L N 0.870 122.111 121.223 0.030 0.000 2.093 221 L HA 0.126 4.467 4.340 0.000 0.000 0.208 221 L C 2.634 179.514 176.870 0.016 0.000 1.085 221 L CA 1.428 56.291 54.840 0.038 0.000 0.755 221 L CB -0.773 41.339 42.059 0.087 0.000 0.904 221 L HN 0.228 nan 8.230 nan 0.000 0.435 222 A N -0.558 122.270 122.820 0.014 0.000 1.902 222 A HA -0.212 4.109 4.320 0.000 0.000 0.217 222 A C 2.393 179.980 177.584 0.006 0.000 1.181 222 A CA 1.677 53.727 52.037 0.020 0.000 0.623 222 A CB -0.481 18.559 19.000 0.067 0.000 0.818 222 A HN 0.441 nan 8.150 nan 0.000 0.443 223 R N -1.164 119.325 120.500 -0.019 0.000 2.092 223 R HA -0.059 4.282 4.340 0.000 0.000 0.231 223 R C 2.112 178.398 176.300 -0.023 0.000 1.119 223 R CA 1.246 57.321 56.100 -0.042 0.000 0.970 223 R CB -0.584 29.679 30.300 -0.061 0.000 0.864 223 R HN 0.502 nan 8.270 nan 0.000 0.440 224 L N 1.411 122.629 121.223 -0.007 0.000 2.012 224 L HA -0.143 4.197 4.340 0.000 0.000 0.210 224 L C 1.973 178.859 176.870 0.026 0.000 1.073 224 L CA 1.681 56.525 54.840 0.006 0.000 0.748 224 L CB -0.312 41.749 42.059 0.003 0.000 0.891 224 L HN 0.099 nan 8.230 nan 0.000 0.431 225 I N -0.365 120.224 120.570 0.031 0.000 2.286 225 I HA -0.286 3.884 4.170 0.000 0.000 0.248 225 I C 2.600 178.773 176.117 0.093 0.000 1.115 225 I CA 1.105 62.438 61.300 0.053 0.000 1.392 225 I CB -0.667 37.359 38.000 0.044 0.000 1.065 225 I HN 0.398 nan 8.210 nan 0.000 0.418 226 A N 0.716 123.590 122.820 0.089 0.000 1.877 226 A HA -0.249 4.071 4.320 0.000 0.000 0.216 226 A C 1.942 179.635 177.584 0.182 0.000 1.186 226 A CA 2.118 54.248 52.037 0.154 0.000 0.620 226 A CB -0.639 18.349 19.000 -0.020 0.000 0.822 226 A HN 0.335 nan 8.150 nan 0.000 0.443 227 D N 0.152 120.597 120.400 0.075 0.000 2.116 227 D HA -0.169 4.472 4.640 0.000 0.000 0.193 227 D C 1.808 178.173 176.300 0.109 0.000 0.998 227 D CA 1.468 55.517 54.000 0.083 0.000 0.836 227 D CB -0.422 40.400 40.800 0.038 0.000 0.951 227 D HN 0.538 nan 8.370 nan 0.000 0.449 228 I N 0.280 120.905 120.570 0.092 0.000 2.315 228 I HA -0.239 3.931 4.170 0.000 0.000 0.248 228 I C 2.260 178.435 176.117 0.097 0.000 1.117 228 I CA 0.778 62.128 61.300 0.083 0.000 1.404 228 I CB -0.090 37.950 38.000 0.066 0.000 1.071 228 I HN -0.077 nan 8.210 nan 0.000 0.419 229 K N 1.862 122.338 120.400 0.126 0.000 2.026 229 K HA -0.131 4.189 4.320 0.000 0.000 0.208 229 K C 2.047 178.710 176.600 0.105 0.000 1.048 229 K CA 1.945 58.305 56.287 0.122 0.000 0.929 229 K CB -0.523 32.075 32.500 0.163 0.000 0.713 229 K HN 0.253 nan 8.250 nan 0.000 0.439 230 A N -0.509 122.419 122.820 0.179 0.000 1.972 230 A HA -0.124 4.196 4.320 0.000 0.000 0.219 230 A C 2.203 179.841 177.584 0.090 0.000 1.169 230 A CA 2.222 54.349 52.037 0.149 0.000 0.635 230 A CB -0.897 18.299 19.000 0.325 0.000 0.810 230 A HN 0.463 nan 8.150 nan 0.000 0.446 231 T N -0.834 113.773 114.554 0.089 0.000 2.852 231 T HA -0.045 4.305 4.350 0.000 0.000 0.256 231 T C 2.064 176.793 174.700 0.048 0.000 1.038 231 T CA 1.924 64.062 62.100 0.064 0.000 1.141 231 T CB -0.255 68.651 68.868 0.063 0.000 0.869 231 T HN 0.761 nan 8.240 nan 0.000 0.439 232 T N -1.629 112.956 114.554 0.051 0.000 2.990 232 T HA 0.157 4.507 4.350 0.000 0.000 0.249 232 T C 0.686 175.407 174.700 0.035 0.000 1.039 232 T CA 0.635 62.760 62.100 0.042 0.000 1.036 232 T CB -0.064 68.832 68.868 0.047 0.000 0.994 232 T HN 0.169 nan 8.240 nan 0.000 0.489 233 D N 1.335 121.756 120.400 0.035 0.000 2.837 233 D HA -0.172 4.468 4.640 0.000 0.000 0.230 233 D C 0.347 176.669 176.300 0.037 0.000 1.152 233 D CA 0.633 54.648 54.000 0.025 0.000 0.736 233 D CB -2.302 38.504 40.800 0.010 0.000 1.084 233 D HN 0.940 nan 8.370 nan 0.000 0.429 234 C N -1.503 117.827 119.300 0.050 0.000 2.702 234 C HA 0.204 4.664 4.460 0.000 0.000 0.411 234 C C 2.008 177.036 174.990 0.064 0.000 1.286 234 C CA -0.289 58.766 59.018 0.062 0.000 1.979 234 C CB 0.434 28.217 27.740 0.072 0.000 2.728 234 C HN 0.431 nan 8.230 nan 0.000 0.652 235 Q N 0.814 120.659 119.800 0.075 0.000 2.302 235 Q HA 0.157 4.497 4.340 0.000 0.000 0.202 235 Q C 0.825 176.868 176.000 0.072 0.000 0.936 235 Q CA 1.001 56.845 55.803 0.069 0.000 0.886 235 Q CB 0.245 29.027 28.738 0.073 0.000 0.986 235 Q HN 0.996 nan 8.270 nan 0.000 0.487 236 C N -3.537 115.816 119.300 0.088 0.000 3.239 236 C HA 0.806 5.266 4.460 0.000 0.000 0.317 236 C C -0.730 174.321 174.990 0.101 0.000 1.310 236 C CA -1.214 57.855 59.018 0.085 0.000 1.371 236 C CB 1.067 28.853 27.740 0.077 0.000 1.714 236 C HN -0.085 nan 8.230 nan 0.000 0.473 237 V N 2.048 122.017 119.914 0.090 0.000 2.487 237 V HA 0.600 4.720 4.120 0.000 0.000 0.298 237 V C -0.229 175.930 176.094 0.109 0.000 1.028 237 V CA -0.312 62.047 62.300 0.097 0.000 0.860 237 V CB 1.632 33.495 31.823 0.067 0.000 0.991 237 V HN 0.856 nan 8.190 nan 0.000 0.427 238 V N 5.796 125.812 119.914 0.171 0.000 2.394 238 V HA 0.446 4.566 4.120 0.000 0.000 0.282 238 V C -0.086 176.109 176.094 0.168 0.000 1.031 238 V CA -0.519 61.915 62.300 0.223 0.000 0.881 238 V CB 1.705 33.738 31.823 0.351 0.000 0.982 238 V HN 0.597 nan 8.190 nan 0.000 0.451 239 V N 4.633 124.610 119.914 0.105 0.000 2.384 239 V HA 0.874 4.994 4.120 0.000 0.000 0.287 239 V C 0.654 176.784 176.094 0.060 0.000 1.020 239 V CA 0.156 62.459 62.300 0.006 0.000 0.850 239 V CB 1.179 33.029 31.823 0.044 0.000 0.987 239 V HN 1.009 nan 8.190 nan 0.000 0.436 240 G N 2.291 111.077 108.800 -0.025 0.000 3.222 240 G HA2 0.854 4.815 3.960 0.000 0.000 0.263 240 G HA3 0.854 4.815 3.960 0.000 0.000 0.263 240 G C -0.073 174.822 174.900 -0.009 0.000 1.312 240 G CA -0.302 44.855 45.100 0.094 0.000 0.934 240 G HN 1.518 nan 8.290 nan 0.000 0.577 241 G N -1.597 107.224 108.800 0.035 0.000 2.746 241 G HA2 0.212 4.172 3.960 0.000 0.000 0.685 241 G HA3 0.212 4.172 3.960 0.000 0.000 0.685 241 G C 1.113 175.957 174.900 -0.093 0.000 1.350 241 G CA 0.590 45.676 45.100 -0.023 0.000 0.837 241 G HN 1.960 nan 8.290 nan 0.000 0.564 242 S N -1.224 114.414 115.700 -0.103 0.000 2.423 242 S HA -0.033 4.437 4.470 0.000 0.000 0.231 242 S C 2.234 176.657 174.600 -0.295 0.000 1.014 242 S CA 2.208 60.315 58.200 -0.155 0.000 0.965 242 S CB 0.020 63.157 63.200 -0.105 0.000 0.785 242 S HN 1.356 nan 8.310 nan 0.000 0.495 243 V N 1.906 121.625 119.914 -0.326 0.000 2.446 243 V HA 0.131 4.251 4.120 0.000 0.000 0.244 243 V C 2.875 178.564 176.094 -0.676 0.000 1.039 243 V CA 1.452 63.424 62.300 -0.547 0.000 1.045 243 V CB -1.431 30.156 31.823 -0.394 0.000 0.681 243 V HN 0.611 nan 8.190 nan 0.000 0.459 244 G N -0.158 108.395 108.800 -0.411 0.000 2.432 244 G HA2 -0.168 3.792 3.960 0.000 0.000 0.219 244 G HA3 -0.168 3.792 3.960 0.000 0.000 0.219 244 G C 1.443 176.321 174.900 -0.036 0.000 1.135 244 G CA 0.673 45.663 45.100 -0.183 0.000 0.767 244 G HN 0.489 nan 8.290 nan 0.000 0.550 245 L N 0.658 121.811 121.223 -0.116 0.000 2.607 245 L HA 0.366 4.706 4.340 0.000 0.000 0.228 245 L C 1.672 178.472 176.870 -0.117 0.000 1.123 245 L CA -0.421 54.374 54.840 -0.076 0.000 0.890 245 L CB 0.039 42.047 42.059 -0.085 0.000 1.103 245 L HN 0.176 nan 8.230 nan 0.000 0.468 246 A N 0.917 123.590 122.820 -0.244 0.000 2.546 246 A HA 0.028 4.348 4.320 0.000 0.000 0.243 246 A C 0.367 177.913 177.584 -0.065 0.000 1.063 246 A CA -0.118 51.727 52.037 -0.320 0.000 0.757 246 A CB -0.128 18.319 19.000 -0.922 0.000 0.991 246 A HN 0.314 nan 8.150 nan 0.000 0.503 247 E N 0.756 120.942 120.200 -0.023 0.000 2.558 247 E HA 0.237 4.587 4.350 0.000 0.000 0.255 247 E C 1.325 178.003 176.600 0.130 0.000 0.968 247 E CA 1.243 57.673 56.400 0.050 0.000 0.939 247 E CB 0.144 29.868 29.700 0.041 0.000 0.921 247 E HN 1.277 nan 8.360 nan 0.000 0.477 248 G N 2.850 111.712 108.800 0.103 0.000 2.199 248 G HA2 -0.391 3.569 3.960 0.000 0.000 0.254 248 G HA3 -0.391 3.569 3.960 0.000 0.000 0.254 248 G C 0.536 175.507 174.900 0.119 0.000 0.982 248 G CA 0.543 45.700 45.100 0.095 0.000 0.632 248 G HN 0.677 nan 8.290 nan 0.000 0.529 249 Y N 0.565 120.911 120.300 0.076 0.000 2.184 249 Y HA 0.269 4.819 4.550 0.000 0.000 0.290 249 Y C 2.631 178.539 175.900 0.013 0.000 1.129 249 Y CA 2.176 60.333 58.100 0.095 0.000 1.144 249 Y CB -0.283 38.267 38.460 0.149 0.000 0.995 249 Y HN 0.295 nan 8.280 nan 0.000 0.513 250 L N 0.642 121.908 121.223 0.072 0.000 2.046 250 L HA -0.097 4.243 4.340 0.000 0.000 0.208 250 L C 2.449 179.241 176.870 -0.130 0.000 1.077 250 L CA 2.115 56.935 54.840 -0.033 0.000 0.747 250 L CB -1.348 40.731 42.059 0.033 0.000 0.896 250 L HN 0.271 nan 8.230 nan 0.000 0.432 251 A N -0.813 121.942 122.820 -0.109 0.000 1.908 251 A HA -0.228 4.092 4.320 0.000 0.000 0.218 251 A C 2.221 179.647 177.584 -0.263 0.000 1.181 251 A CA 2.052 54.000 52.037 -0.147 0.000 0.627 251 A CB -0.959 17.979 19.000 -0.104 0.000 0.818 251 A HN 0.428 nan 8.150 nan 0.000 0.445 252 L N -0.376 120.645 121.223 -0.338 0.000 2.017 252 L HA -0.142 4.198 4.340 0.000 0.000 0.208 252 L C 2.615 179.121 176.870 -0.606 0.000 1.073 252 L CA 1.712 56.212 54.840 -0.566 0.000 0.745 252 L CB -0.628 41.117 42.059 -0.524 0.000 0.894 252 L HN 0.214 nan 8.230 nan 0.000 0.432 253 V N -0.703 118.953 119.914 -0.430 0.000 2.287 253 V HA -0.331 3.789 4.120 0.000 0.000 0.248 253 V C 2.515 178.499 176.094 -0.183 0.000 1.053 253 V CA 1.973 64.119 62.300 -0.258 0.000 1.027 253 V CB -0.579 31.093 31.823 -0.252 0.000 0.646 253 V HN 0.544 nan 8.190 nan 0.000 0.447 254 E N -0.065 120.016 120.200 -0.198 0.000 2.085 254 E HA -0.227 4.123 4.350 0.000 0.000 0.194 254 E C 2.232 178.716 176.600 -0.193 0.000 0.994 254 E CA 1.909 58.211 56.400 -0.163 0.000 0.801 254 E CB -0.168 29.450 29.700 -0.138 0.000 0.743 254 E HN 0.627 nan 8.360 nan 0.000 0.453 255 T N -0.044 114.348 114.554 -0.270 0.000 2.720 255 T HA -0.176 4.174 4.350 0.000 0.000 0.268 255 T C 1.352 175.929 174.700 -0.205 0.000 1.037 255 T CA 1.480 63.407 62.100 -0.288 0.000 1.144 255 T CB -0.377 68.238 68.868 -0.422 0.000 0.864 255 T HN 0.268 nan 8.240 nan 0.000 0.444 256 Y N 0.638 120.861 120.300 -0.128 0.000 2.263 256 Y HA 0.148 4.698 4.550 0.001 0.000 0.292 256 Y C 2.105 177.951 175.900 -0.090 0.000 1.130 256 Y CA -0.471 57.568 58.100 -0.102 0.000 1.179 256 Y CB -0.984 37.408 38.460 -0.113 0.000 0.998 256 Y HN 0.104 nan 8.280 nan 0.000 0.532 257 L N 0.331 121.571 121.223 0.029 0.000 2.131 257 L HA -0.084 4.257 4.340 0.000 0.000 0.210 257 L C 2.268 179.050 176.870 -0.148 0.000 1.092 257 L CA 1.844 56.665 54.840 -0.032 0.000 0.759 257 L CB -0.973 41.047 42.059 -0.065 0.000 0.903 257 L HN 0.115 nan 8.230 nan 0.000 0.435 258 A N -1.323 121.359 122.820 -0.230 0.000 2.070 258 A HA -0.208 4.112 4.320 0.000 0.000 0.220 258 A C 2.128 179.728 177.584 0.028 0.000 1.159 258 A CA 1.516 53.367 52.037 -0.310 0.000 0.656 258 A CB -0.464 18.423 19.000 -0.189 0.000 0.800 258 A HN 0.680 nan 8.150 nan 0.000 0.453 259 Q N -0.044 119.797 119.800 0.068 0.000 2.311 259 Q HA -0.018 4.322 4.340 0.000 0.000 0.203 259 Q C 0.030 176.114 176.000 0.140 0.000 0.954 259 Q CA 0.275 56.143 55.803 0.109 0.000 0.885 259 Q CB 0.075 28.872 28.738 0.098 0.000 0.963 259 Q HN 0.592 nan 8.270 nan 0.000 0.471 260 E N 1.399 121.706 120.200 0.179 0.000 2.392 260 E HA 0.148 4.499 4.350 0.000 0.000 0.256 260 E C -2.269 174.509 176.600 0.298 0.000 1.145 260 E CA -2.070 54.439 56.400 0.182 0.000 0.929 260 E CB -0.321 29.463 29.700 0.140 0.000 0.998 260 E HN -0.032 nan 8.360 nan 0.000 0.442 261 P HA -0.058 nan 4.420 nan 0.000 0.266 261 P C 0.241 177.505 177.300 -0.061 0.000 1.193 261 P CA 0.388 63.588 63.100 0.167 0.000 0.770 261 P CB 0.474 32.359 31.700 0.309 0.000 0.836 262 A N 3.366 125.980 122.820 -0.344 0.000 1.978 262 A HA -0.196 4.125 4.320 0.000 0.000 0.220 262 A C 2.079 179.388 177.584 -0.459 0.000 1.170 262 A CA 2.109 53.702 52.037 -0.740 0.000 0.636 262 A CB -1.553 17.238 19.000 -0.349 0.000 0.810 262 A HN 0.570 nan 8.150 nan 0.000 0.448 263 A N -1.595 121.054 122.820 -0.284 0.000 2.067 263 A HA 0.110 4.430 4.320 0.000 0.000 0.219 263 A C 1.572 178.922 177.584 -0.390 0.000 1.158 263 A CA 1.103 52.928 52.037 -0.352 0.000 0.661 263 A CB -0.614 18.099 19.000 -0.478 0.000 0.801 263 A HN 0.496 nan 8.150 nan 0.000 0.452 264 F N -0.483 119.460 119.950 -0.012 0.000 2.765 264 F HA 0.159 4.686 4.527 0.000 0.000 0.302 264 F C 1.018 176.931 175.800 0.188 0.000 1.111 264 F CA -0.270 57.780 58.000 0.083 0.000 1.359 264 F CB -0.246 38.809 39.000 0.091 0.000 1.097 264 F HN 0.249 nan 8.300 nan 0.000 0.577 265 H N -0.025 119.125 119.070 0.133 0.000 2.732 265 H HA 0.421 4.978 4.556 0.000 0.000 0.351 265 H C -0.413 174.949 175.328 0.057 0.000 1.090 265 H CA -0.382 55.719 56.048 0.087 0.000 1.431 265 H CB 1.776 31.573 29.762 0.058 0.000 1.447 265 H HN -0.067 nan 8.280 nan 0.000 0.582 266 V N 3.289 123.297 119.914 0.157 0.000 3.048 266 V HA 0.054 4.174 4.120 0.000 0.000 0.303 266 V C -1.121 175.010 176.094 0.061 0.000 1.214 266 V CA -0.977 61.382 62.300 0.098 0.000 0.984 266 V CB 2.382 34.259 31.823 0.091 0.000 1.054 266 V HN 0.792 nan 8.190 nan 0.000 0.430 267 D N 4.882 125.313 120.400 0.052 0.000 2.425 267 D HA 0.331 4.972 4.640 0.000 0.000 0.247 267 D C -0.248 176.071 176.300 0.033 0.000 1.147 267 D CA 0.606 54.626 54.000 0.033 0.000 0.879 267 D CB 1.021 41.840 40.800 0.031 0.000 1.179 267 D HN 0.418 nan 8.370 nan 0.000 0.456 268 L N 2.593 123.826 121.223 0.017 0.000 2.331 268 L HA 0.557 4.897 4.340 0.000 0.000 0.275 268 L C -0.083 176.801 176.870 0.023 0.000 1.022 268 L CA -0.810 54.043 54.840 0.021 0.000 0.812 268 L CB 1.160 43.219 42.059 -0.001 0.000 1.257 268 L HN 0.106 nan 8.230 nan 0.000 0.435 269 L N 1.627 122.875 121.223 0.042 0.000 2.422 269 L HA 0.648 4.988 4.340 0.000 0.000 0.264 269 L C -0.142 176.764 176.870 0.060 0.000 0.984 269 L CA -0.709 54.157 54.840 0.043 0.000 0.819 269 L CB 2.137 44.224 42.059 0.048 0.000 1.330 269 L HN 0.674 nan 8.230 nan 0.000 0.410 270 A N 1.663 124.511 122.820 0.047 0.000 2.425 270 A HA 0.675 4.995 4.320 0.000 0.000 0.249 270 A C 0.451 178.081 177.584 0.077 0.000 1.084 270 A CA -0.011 52.059 52.037 0.054 0.000 0.781 270 A CB 0.592 19.607 19.000 0.024 0.000 1.019 270 A HN 0.819 nan 8.150 nan 0.000 0.490 271 A N 0.757 123.645 122.820 0.114 0.000 2.540 271 A HA 0.264 4.584 4.320 0.000 0.000 0.239 271 A C 0.910 178.518 177.584 0.040 0.000 1.061 271 A CA 0.708 52.835 52.037 0.151 0.000 0.758 271 A CB -0.328 18.818 19.000 0.244 0.000 0.991 271 A HN 1.207 nan 8.150 nan 0.000 0.502 272 H N 1.606 120.603 119.070 -0.122 0.000 2.395 272 H HA 0.041 4.597 4.556 0.000 0.000 0.299 272 H C -0.533 174.546 175.328 -0.415 0.000 1.070 272 H CA 1.633 57.482 56.048 -0.331 0.000 1.356 272 H CB -0.064 29.377 29.762 -0.536 0.000 1.401 272 H HN 0.663 nan 8.280 nan 0.000 0.524 273 Y N 0.517 120.765 120.300 -0.088 0.000 2.353 273 Y HA 0.274 4.824 4.550 0.000 0.000 0.340 273 Y C 1.536 177.355 175.900 -0.136 0.000 0.972 273 Y CA -0.533 57.483 58.100 -0.140 0.000 1.157 273 Y CB 1.038 39.464 38.460 -0.058 0.000 1.157 273 Y HN 0.047 nan 8.280 nan 0.000 0.495 274 R N 1.155 121.593 120.500 -0.103 0.000 2.075 274 R HA 0.028 4.368 4.340 0.000 0.000 0.226 274 R C -0.264 175.776 176.300 -0.434 0.000 1.114 274 R CA 0.866 56.778 56.100 -0.313 0.000 0.972 274 R CB 0.318 30.328 30.300 -0.483 0.000 0.869 274 R HN 0.637 nan 8.270 nan 0.000 0.437 275 H N -0.588 118.519 119.070 0.063 0.000 2.797 275 H HA 0.186 4.742 4.556 0.000 0.000 0.372 275 H C -0.428 174.919 175.328 0.031 0.000 1.168 275 H CA -0.698 55.375 56.048 0.041 0.000 1.163 275 H CB 1.781 31.555 29.762 0.021 0.000 1.778 275 H HN 0.097 nan 8.280 nan 0.000 0.551 276 D N -0.028 120.453 120.400 0.135 0.000 3.076 276 D HA -0.167 4.473 4.640 0.000 0.000 0.218 276 D C 1.273 177.531 176.300 -0.069 0.000 1.156 276 D CA 0.950 54.969 54.000 0.031 0.000 0.921 276 D CB -1.257 39.557 40.800 0.024 0.000 1.113 276 D HN 0.708 nan 8.370 nan 0.000 0.418 277 A N 0.318 123.097 122.820 -0.068 0.000 1.969 277 A HA 0.150 4.471 4.320 0.000 0.000 0.218 277 A C 2.442 179.946 177.584 -0.132 0.000 1.169 277 A CA 2.249 54.176 52.037 -0.183 0.000 0.635 277 A CB -0.567 18.373 19.000 -0.100 0.000 0.810 277 A HN 0.408 nan 8.150 nan 0.000 0.445 278 G N -0.128 108.644 108.800 -0.047 0.000 2.404 278 G HA2 -0.149 3.812 3.960 0.000 0.000 0.215 278 G HA3 -0.149 3.812 3.960 0.000 0.000 0.215 278 G C 1.557 176.445 174.900 -0.020 0.000 1.174 278 G CA 0.938 46.029 45.100 -0.014 0.000 0.780 278 G HN 0.409 nan 8.290 nan 0.000 0.537 279 L N -0.190 121.017 121.223 -0.028 0.000 2.012 279 L HA -0.094 4.246 4.340 0.000 0.000 0.210 279 L C 2.983 179.826 176.870 -0.044 0.000 1.073 279 L CA 0.896 55.721 54.840 -0.026 0.000 0.748 279 L CB -0.399 41.646 42.059 -0.024 0.000 0.891 279 L HN 0.214 nan 8.230 nan 0.000 0.431 280 L N -0.825 120.336 121.223 -0.104 0.000 2.005 280 L HA -0.135 4.206 4.340 0.000 0.000 0.207 280 L C 2.660 179.489 176.870 -0.068 0.000 1.072 280 L CA 1.496 56.251 54.840 -0.141 0.000 0.744 280 L CB -1.099 40.749 42.059 -0.351 0.000 0.895 280 L HN 0.303 nan 8.230 nan 0.000 0.433 281 G N -0.668 108.100 108.800 -0.055 0.000 2.432 281 G HA2 -0.238 3.723 3.960 0.000 0.000 0.219 281 G HA3 -0.238 3.723 3.960 0.000 0.000 0.219 281 G C 1.737 176.710 174.900 0.122 0.000 1.135 281 G CA 0.819 45.968 45.100 0.082 0.000 0.767 281 G HN 0.473 nan 8.290 nan 0.000 0.550 282 A N 1.143 123.993 122.820 0.049 0.000 1.898 282 A HA 0.325 4.645 4.320 0.000 0.000 0.216 282 A C 2.812 180.420 177.584 0.039 0.000 1.181 282 A CA 2.118 54.176 52.037 0.034 0.000 0.620 282 A CB -0.753 18.259 19.000 0.019 0.000 0.819 282 A HN 0.735 nan 8.150 nan 0.000 0.442 283 A N -0.309 122.534 122.820 0.038 0.000 1.933 283 A HA -0.011 4.309 4.320 0.000 0.000 0.218 283 A C 2.153 179.781 177.584 0.072 0.000 1.175 283 A CA 1.450 53.511 52.037 0.040 0.000 0.628 283 A CB -0.583 18.431 19.000 0.023 0.000 0.814 283 A HN 0.461 nan 8.150 nan 0.000 0.444 284 L N -0.783 120.513 121.223 0.122 0.000 2.083 284 L HA -0.158 4.182 4.340 0.000 0.000 0.209 284 L C 2.520 179.541 176.870 0.252 0.000 1.083 284 L CA 0.958 55.929 54.840 0.218 0.000 0.752 284 L CB -0.449 41.793 42.059 0.305 0.000 0.899 284 L HN 0.361 nan 8.230 nan 0.000 0.433 285 L N -0.565 120.747 121.223 0.149 0.000 2.093 285 L HA -0.170 4.171 4.340 0.000 0.000 0.208 285 L C 2.768 179.619 176.870 -0.031 0.000 1.085 285 L CA 1.052 55.852 54.840 -0.067 0.000 0.755 285 L CB -0.605 41.347 42.059 -0.179 0.000 0.904 285 L HN 0.236 nan 8.230 nan 0.000 0.435 286 A N -0.747 122.078 122.820 0.007 0.000 2.067 286 A HA -0.211 4.109 4.320 0.000 0.000 0.219 286 A C 2.157 179.754 177.584 0.021 0.000 1.158 286 A CA 1.182 53.223 52.037 0.006 0.000 0.661 286 A CB -0.334 18.674 19.000 0.013 0.000 0.801 286 A HN 0.491 nan 8.150 nan 0.000 0.452 287 Q N -0.830 118.999 119.800 0.048 0.000 2.297 287 Q HA -0.043 4.297 4.340 0.000 0.000 0.204 287 Q C 1.475 177.506 176.000 0.053 0.000 0.962 287 Q CA 0.826 56.663 55.803 0.057 0.000 0.879 287 Q CB -0.170 28.617 28.738 0.082 0.000 0.947 287 Q HN 0.628 nan 8.270 nan 0.000 0.462 288 G N 0.421 109.249 108.800 0.046 0.000 3.678 288 G HA2 0.063 4.023 3.960 0.000 0.000 0.287 288 G HA3 0.063 4.023 3.960 0.000 0.000 0.287 288 G C -0.064 174.834 174.900 -0.004 0.000 1.280 288 G CA -0.164 44.954 45.100 0.029 0.000 1.118 288 G HN -0.011 nan 8.290 nan 0.000 0.563 289 E N 0.000 120.199 120.200 -0.001 0.000 2.725 289 E HA 0.000 4.350 4.350 0.000 0.000 0.291 289 E CA 0.000 56.394 56.400 -0.010 0.000 0.976 289 E CB 0.000 29.691 29.700 -0.014 0.000 0.812 289 E HN 0.000 nan 8.360 nan 0.000 0.440