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_A 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 0.000 176.315 176.300 0.025 0.000 1.140 1 M CA 0.000 55.313 55.300 0.022 0.000 0.988 1 M CB 0.000 32.612 32.600 0.020 0.000 1.302 2 T N 1.780 116.351 114.554 0.028 0.000 2.824 2 T HA 0.709 5.056 4.350 -0.005 0.000 0.280 2 T C -0.271 174.447 174.700 0.030 0.000 0.995 2 T CA -0.252 61.867 62.100 0.031 0.000 1.009 2 T CB 1.536 70.428 68.868 0.040 0.000 0.955 2 T HN 0.655 nan 8.240 nan 0.000 0.452 3 T N 3.430 118.001 114.554 0.027 0.000 2.795 3 T HA 0.352 4.699 4.350 -0.005 0.000 0.282 3 T C -0.185 174.530 174.700 0.026 0.000 0.980 3 T CA -0.647 61.468 62.100 0.025 0.000 1.012 3 T CB 0.797 69.678 68.868 0.023 0.000 0.936 3 T HN 0.350 nan 8.240 nan 0.000 0.457 4 L N 4.559 125.798 121.223 0.027 0.000 2.454 4 L HA 0.554 4.891 4.340 -0.005 0.000 0.284 4 L C 0.324 177.207 176.870 0.022 0.000 1.139 4 L CA -0.418 54.439 54.840 0.028 0.000 0.911 4 L CB -1.158 40.919 42.059 0.031 0.000 1.262 4 L HN 0.726 nan 8.230 nan 0.000 0.453 5 A N 6.496 129.327 122.820 0.018 0.000 2.363 5 A HA 0.675 4.992 4.320 -0.005 0.000 0.270 5 A C -0.239 177.354 177.584 0.015 0.000 1.121 5 A CA -0.355 51.690 52.037 0.014 0.000 0.800 5 A CB 0.115 19.118 19.000 0.006 0.000 1.052 5 A HN 0.721 nan 8.150 nan 0.000 0.493 6 I N 1.590 122.170 120.570 0.017 0.000 2.608 6 I HA 0.333 4.500 4.170 -0.005 0.000 0.295 6 I C -0.918 175.210 176.117 0.019 0.000 1.049 6 I CA -0.595 60.717 61.300 0.019 0.000 1.063 6 I CB 2.329 40.345 38.000 0.026 0.000 1.248 6 I HN 0.597 nan 8.210 nan 0.000 0.424 7 D N 7.062 127.472 120.400 0.016 0.000 2.471 7 D HA 0.446 5.083 4.640 -0.005 0.000 0.245 7 D C -1.026 175.284 176.300 0.017 0.000 1.116 7 D CA -0.297 53.714 54.000 0.019 0.000 0.853 7 D CB 1.642 42.453 40.800 0.018 0.000 1.123 7 D HN 0.351 nan 8.370 nan 0.000 0.540 8 I N 3.264 123.846 120.570 0.019 0.000 2.312 8 I HA 0.420 4.587 4.170 -0.005 0.000 0.290 8 I C 0.988 177.113 176.117 0.013 0.000 1.008 8 I CA -0.428 60.878 61.300 0.010 0.000 1.226 8 I CB 1.769 39.774 38.000 0.008 0.000 1.371 8 I HN 0.291 nan 8.210 nan 0.000 0.468 9 G N 3.144 111.948 108.800 0.007 0.000 3.016 9 G HA2 0.473 4.430 3.960 -0.005 0.000 0.270 9 G HA3 0.473 4.430 3.960 -0.005 0.000 0.270 9 G C 0.769 175.670 174.900 0.003 0.000 1.352 9 G CA -0.161 44.947 45.100 0.013 0.000 1.060 9 G HN 0.621 nan 8.290 nan 0.000 0.538 10 G N -1.371 107.434 108.800 0.009 0.000 2.408 10 G HA2 0.058 4.015 3.960 -0.005 0.000 0.215 10 G HA3 0.058 4.015 3.960 -0.005 0.000 0.215 10 G C 1.619 176.517 174.900 -0.003 0.000 1.156 10 G CA 2.315 47.417 45.100 0.003 0.000 0.793 10 G HN 0.897 nan 8.290 nan 0.000 0.535 11 T N -1.221 113.334 114.554 0.001 0.000 3.045 11 T HA 0.213 4.560 4.350 -0.005 0.000 0.239 11 T C 0.899 175.595 174.700 -0.006 0.000 1.008 11 T CA 0.503 62.602 62.100 -0.002 0.000 1.143 11 T CB 0.062 68.931 68.868 0.002 0.000 0.894 11 T HN 0.437 nan 8.240 nan 0.000 0.451 12 K N 1.158 121.556 120.400 -0.004 0.000 2.371 12 K HA 0.670 4.987 4.320 -0.005 0.000 0.251 12 K C -1.370 175.227 176.600 -0.006 0.000 0.934 12 K CA -0.999 55.284 56.287 -0.006 0.000 0.798 12 K CB 2.128 34.625 32.500 -0.006 0.000 1.204 12 K HN 0.136 nan 8.250 nan 0.000 0.427 13 L N 2.316 123.533 121.223 -0.009 0.000 2.272 13 L HA 0.626 4.962 4.340 -0.005 0.000 0.289 13 L C -0.348 176.520 176.870 -0.002 0.000 1.032 13 L CA -0.756 54.080 54.840 -0.006 0.000 0.810 13 L CB 1.560 43.612 42.059 -0.012 0.000 1.205 13 L HN 0.891 nan 8.230 nan 0.000 0.422 14 A N 3.176 125.998 122.820 0.002 0.000 2.380 14 A HA 0.992 5.308 4.320 -0.005 0.000 0.315 14 A C -0.767 176.821 177.584 0.006 0.000 1.101 14 A CA -0.429 51.609 52.037 0.002 0.000 0.771 14 A CB 1.905 20.906 19.000 0.001 0.000 1.287 14 A HN 0.779 nan 8.150 nan 0.000 0.436 15 A N -0.078 122.745 122.820 0.006 0.000 2.574 15 A HA 0.943 5.260 4.320 -0.005 0.000 0.297 15 A C -0.510 177.079 177.584 0.008 0.000 1.062 15 A CA 0.126 52.170 52.037 0.010 0.000 0.686 15 A CB 1.246 20.256 19.000 0.016 0.000 1.285 15 A HN 2.612 nan 8.150 nan 0.000 0.403 16 A N 0.796 123.622 122.820 0.010 0.000 2.602 16 A HA 0.789 5.106 4.320 -0.005 0.000 0.290 16 A C -1.587 176.006 177.584 0.013 0.000 1.114 16 A CA -0.523 51.519 52.037 0.007 0.000 0.683 16 A CB 0.847 19.847 19.000 -0.000 0.000 1.281 16 A HN 0.994 nan 8.150 nan 0.000 0.416 17 L N 1.043 122.273 121.223 0.012 0.000 2.282 17 L HA 0.594 4.931 4.340 -0.005 0.000 0.288 17 L C -0.958 175.917 176.870 0.009 0.000 1.033 17 L CA -0.122 54.729 54.840 0.017 0.000 0.807 17 L CB 1.079 43.150 42.059 0.020 0.000 1.209 17 L HN 0.525 nan 8.230 nan 0.000 0.423 18 I N 2.702 123.280 120.570 0.013 0.000 2.468 18 I HA 0.379 4.546 4.170 -0.005 0.000 0.284 18 I C 0.623 176.749 176.117 0.015 0.000 1.038 18 I CA -0.323 60.983 61.300 0.009 0.000 1.083 18 I CB 1.809 39.810 38.000 0.002 0.000 1.223 18 I HN 0.649 nan 8.210 nan 0.000 0.443 19 G N 3.098 111.907 108.800 0.014 0.000 2.510 19 G HA2 0.463 4.420 3.960 -0.005 0.000 0.280 19 G HA3 0.463 4.420 3.960 -0.005 0.000 0.280 19 G C 0.975 175.886 174.900 0.019 0.000 1.386 19 G CA 0.167 45.278 45.100 0.018 0.000 1.047 19 G HN 0.675 nan 8.290 nan 0.000 0.527 20 A N -0.387 122.445 122.820 0.020 0.000 2.015 20 A HA -0.010 4.306 4.320 -0.005 0.000 0.219 20 A C 1.900 179.495 177.584 0.019 0.000 1.163 20 A CA 2.098 54.148 52.037 0.022 0.000 0.646 20 A CB -0.414 18.598 19.000 0.021 0.000 0.806 20 A HN 0.630 nan 8.150 nan 0.000 0.448 21 D N -1.428 118.981 120.400 0.016 0.000 2.348 21 D HA 0.133 4.770 4.640 -0.005 0.000 0.216 21 D C 1.261 177.572 176.300 0.019 0.000 0.970 21 D CA 1.093 55.102 54.000 0.015 0.000 0.889 21 D CB -0.775 40.033 40.800 0.014 0.000 0.912 21 D HN 0.842 nan 8.370 nan 0.000 0.524 22 G N -0.081 108.729 108.800 0.016 0.000 2.143 22 G HA2 -0.266 3.691 3.960 -0.005 0.000 0.249 22 G HA3 -0.266 3.691 3.960 -0.005 0.000 0.249 22 G C -0.051 174.857 174.900 0.012 0.000 0.981 22 G CA -0.098 45.010 45.100 0.013 0.000 0.665 22 G HN 0.364 nan 8.290 nan 0.000 0.528 23 Q N -0.005 119.803 119.800 0.013 0.000 2.295 23 Q HA 0.432 4.769 4.340 -0.005 0.000 0.259 23 Q C 0.888 176.890 176.000 0.004 0.000 0.976 23 Q CA -0.129 55.681 55.803 0.013 0.000 0.923 23 Q CB 0.863 29.608 28.738 0.012 0.000 1.185 23 Q HN 0.554 nan 8.270 nan 0.000 0.410 24 I N 4.474 125.045 120.570 0.002 0.000 2.406 24 I HA 0.067 4.234 4.170 -0.005 0.000 0.293 24 I C 0.517 176.632 176.117 -0.003 0.000 1.101 24 I CA 0.307 61.605 61.300 -0.004 0.000 1.334 24 I CB 0.134 38.129 38.000 -0.007 0.000 1.421 24 I HN 0.177 nan 8.210 nan 0.000 0.513 25 R N 5.199 125.695 120.500 -0.006 0.000 2.637 25 R HA 0.383 4.720 4.340 -0.005 0.000 0.291 25 R C -0.661 175.630 176.300 -0.015 0.000 0.963 25 R CA -0.984 55.109 56.100 -0.012 0.000 0.901 25 R CB 1.254 31.544 30.300 -0.017 0.000 1.160 25 R HN 0.501 nan 8.270 nan 0.000 0.457 26 D N 0.869 121.257 120.400 -0.020 0.000 2.723 26 D HA -0.179 4.458 4.640 -0.005 0.000 0.236 26 D C -0.380 175.914 176.300 -0.010 0.000 1.138 26 D CA 0.867 54.855 54.000 -0.021 0.000 0.676 26 D CB -0.706 40.075 40.800 -0.033 0.000 1.069 26 D HN 0.482 nan 8.370 nan 0.000 0.430 27 R N 0.900 121.394 120.500 -0.010 0.000 2.484 27 R HA 0.194 4.531 4.340 -0.005 0.000 0.293 27 R C 0.587 176.883 176.300 -0.007 0.000 1.023 27 R CA 0.332 56.427 56.100 -0.008 0.000 1.037 27 R CB 0.592 30.885 30.300 -0.011 0.000 0.951 27 R HN 0.116 nan 8.270 nan 0.000 0.418 28 R N 2.779 123.277 120.500 -0.003 0.000 2.939 28 R HA 0.430 4.767 4.340 -0.005 0.000 0.254 28 R C -0.828 175.469 176.300 -0.004 0.000 1.123 28 R CA -0.933 55.166 56.100 -0.003 0.000 1.020 28 R CB 1.929 32.231 30.300 0.004 0.000 1.206 28 R HN 0.619 nan 8.270 nan 0.000 0.491 29 E N 0.762 120.959 120.200 -0.005 0.000 2.375 29 E HA 0.478 4.825 4.350 -0.005 0.000 0.280 29 E C -1.762 174.834 176.600 -0.006 0.000 0.972 29 E CA -0.491 55.905 56.400 -0.007 0.000 0.782 29 E CB 2.250 31.942 29.700 -0.013 0.000 1.229 29 E HN 0.300 nan 8.360 nan 0.000 0.439 30 L N 2.884 124.102 121.223 -0.007 0.000 2.465 30 L HA 0.547 4.884 4.340 -0.005 0.000 0.257 30 L C -2.562 174.302 176.870 -0.011 0.000 0.988 30 L CA -2.207 52.628 54.840 -0.008 0.000 0.827 30 L CB 2.615 44.669 42.059 -0.007 0.000 1.397 30 L HN 0.423 nan 8.230 nan 0.000 0.410 31 P HA 0.155 nan 4.420 nan 0.000 0.279 31 P C -0.754 176.534 177.300 -0.019 0.000 1.239 31 P CA -0.270 62.822 63.100 -0.013 0.000 0.789 31 P CB 0.622 32.315 31.700 -0.012 0.000 0.933 32 T N 4.905 119.446 114.554 -0.022 0.000 2.888 32 T HA 0.173 4.520 4.350 -0.005 0.000 0.301 32 T C -2.003 172.677 174.700 -0.033 0.000 1.001 32 T CA -0.564 61.516 62.100 -0.033 0.000 1.147 32 T CB -0.780 68.069 68.868 -0.033 0.000 0.931 32 T HN 0.322 nan 8.240 nan 0.000 0.541 33 P HA 0.157 nan 4.420 nan 0.000 0.262 33 P C 0.421 177.701 177.300 -0.034 0.000 1.182 33 P CA -0.149 62.928 63.100 -0.038 0.000 0.761 33 P CB 0.426 32.095 31.700 -0.051 0.000 0.795 34 A N 2.996 125.802 122.820 -0.023 0.000 1.930 34 A HA -0.064 4.253 4.320 -0.005 0.000 0.217 34 A C 1.064 178.638 177.584 -0.017 0.000 1.175 34 A CA 1.243 53.269 52.037 -0.017 0.000 0.627 34 A CB -1.047 17.946 19.000 -0.011 0.000 0.815 34 A HN 0.607 nan 8.150 nan 0.000 0.443 35 S N 0.772 116.462 115.700 -0.018 0.000 2.423 35 S HA 0.264 4.731 4.470 -0.005 0.000 0.302 35 S C -0.142 174.441 174.600 -0.028 0.000 1.143 35 S CA -0.435 57.756 58.200 -0.016 0.000 1.080 35 S CB 0.270 63.464 63.200 -0.010 0.000 1.081 35 S HN 0.459 nan 8.310 nan 0.000 0.522 36 Q N 3.014 122.798 119.800 -0.027 0.000 3.141 36 Q HA 0.095 4.432 4.340 -0.005 0.000 0.304 36 Q C 0.510 176.490 176.000 -0.034 0.000 1.305 36 Q CA -0.161 55.615 55.803 -0.044 0.000 0.929 36 Q CB -0.475 28.243 28.738 -0.033 0.000 1.701 36 Q HN 0.886 nan 8.270 nan 0.000 0.483 37 T N -3.733 110.802 114.554 -0.032 0.000 2.929 37 T HA 0.325 4.672 4.350 -0.005 0.000 0.284 37 T C -2.089 172.604 174.700 -0.013 0.000 1.014 37 T CA -2.352 59.747 62.100 -0.001 0.000 1.051 37 T CB 1.681 70.557 68.868 0.013 0.000 1.028 37 T HN -0.075 nan 8.240 nan 0.000 0.485 38 P HA -0.018 nan 4.420 nan 0.000 0.218 38 P C 1.131 178.541 177.300 0.184 0.000 1.149 38 P CA 0.900 64.132 63.100 0.219 0.000 0.817 38 P CB 0.120 32.034 31.700 0.357 0.000 0.785 39 E N -0.263 120.001 120.200 0.106 0.000 2.077 39 E HA -0.117 4.230 4.350 -0.005 0.000 0.193 39 E C 2.145 178.770 176.600 0.040 0.000 0.989 39 E CA 1.519 57.965 56.400 0.077 0.000 0.800 39 E CB -0.920 28.811 29.700 0.051 0.000 0.746 39 E HN 0.150 nan 8.360 nan 0.000 0.452 40 A N 0.367 123.191 122.820 0.006 0.000 1.929 40 A HA -0.080 4.237 4.320 -0.005 0.000 0.216 40 A C 2.099 179.654 177.584 -0.049 0.000 1.176 40 A CA 0.825 52.851 52.037 -0.018 0.000 0.628 40 A CB -0.440 18.544 19.000 -0.027 0.000 0.816 40 A HN 0.242 nan 8.150 nan 0.000 0.444 41 L N -0.221 120.934 121.223 -0.114 0.000 2.093 41 L HA -0.036 4.301 4.340 -0.005 0.000 0.208 41 L C 2.423 179.243 176.870 -0.083 0.000 1.085 41 L CA 2.030 56.749 54.840 -0.202 0.000 0.755 41 L CB -0.534 41.204 42.059 -0.535 0.000 0.904 41 L HN 0.447 nan 8.230 nan 0.000 0.435 42 R N -0.520 120.004 120.500 0.041 0.000 2.091 42 R HA -0.190 4.147 4.340 -0.005 0.000 0.238 42 R C 1.806 178.146 176.300 0.068 0.000 1.136 42 R CA 2.016 58.200 56.100 0.140 0.000 0.959 42 R CB -0.285 30.125 30.300 0.185 0.000 0.856 42 R HN 0.420 nan 8.270 nan 0.000 0.437 43 D N 0.074 120.497 120.400 0.038 0.000 2.117 43 D HA -0.119 4.518 4.640 -0.005 0.000 0.198 43 D C 1.695 178.002 176.300 0.012 0.000 0.982 43 D CA 1.569 55.583 54.000 0.023 0.000 0.828 43 D CB -0.308 40.501 40.800 0.015 0.000 0.967 43 D HN 0.382 nan 8.370 nan 0.000 0.464 44 A N 0.300 123.118 122.820 -0.003 0.000 1.969 44 A HA -0.043 4.274 4.320 -0.005 0.000 0.218 44 A C 2.315 179.898 177.584 -0.002 0.000 1.169 44 A CA 0.689 52.721 52.037 -0.010 0.000 0.635 44 A CB -0.557 18.425 19.000 -0.028 0.000 0.810 44 A HN 0.180 nan 8.150 nan 0.000 0.445 45 L N -1.118 120.110 121.223 0.007 0.000 2.095 45 L HA -0.099 4.238 4.340 -0.005 0.000 0.204 45 L C 2.908 179.797 176.870 0.031 0.000 1.080 45 L CA 1.305 56.160 54.840 0.025 0.000 0.759 45 L CB -0.439 41.651 42.059 0.052 0.000 0.914 45 L HN 0.495 nan 8.230 nan 0.000 0.439 46 S N 0.059 115.780 115.700 0.035 0.000 2.359 46 S HA -0.243 4.224 4.470 -0.005 0.000 0.224 46 S C 2.129 176.743 174.600 0.022 0.000 1.035 46 S CA 1.505 59.723 58.200 0.031 0.000 1.018 46 S CB -0.128 63.090 63.200 0.031 0.000 0.876 46 S HN 0.431 nan 8.310 nan 0.000 0.448 47 A N 1.095 123.925 122.820 0.018 0.000 1.933 47 A HA 0.027 4.344 4.320 -0.005 0.000 0.218 47 A C 2.174 179.767 177.584 0.014 0.000 1.175 47 A CA 1.614 53.660 52.037 0.014 0.000 0.628 47 A CB -0.850 18.156 19.000 0.009 0.000 0.814 47 A HN 0.589 nan 8.150 nan 0.000 0.444 48 L N 0.324 121.555 121.223 0.014 0.000 2.046 48 L HA -0.098 4.239 4.340 -0.005 0.000 0.208 48 L C 2.238 179.120 176.870 0.020 0.000 1.077 48 L CA 2.500 57.348 54.840 0.014 0.000 0.747 48 L CB -0.187 41.879 42.059 0.011 0.000 0.896 48 L HN 0.396 nan 8.230 nan 0.000 0.432 49 V N -3.978 115.950 119.914 0.024 0.000 3.660 49 V HA 0.126 4.243 4.120 -0.005 0.000 0.276 49 V C 2.167 178.279 176.094 0.030 0.000 1.317 49 V CA 0.740 63.057 62.300 0.029 0.000 1.097 49 V CB -0.574 31.266 31.823 0.029 0.000 0.863 49 V HN 0.497 nan 8.190 nan 0.000 0.438 50 S N 1.952 117.667 115.700 0.025 0.000 2.383 50 S HA -0.038 4.429 4.470 -0.005 0.000 0.229 50 S C 0.025 174.644 174.600 0.032 0.000 1.030 50 S CA 1.641 59.854 58.200 0.021 0.000 1.002 50 S CB -2.074 61.136 63.200 0.016 0.000 0.829 50 S HN 0.625 nan 8.310 nan 0.000 0.467 51 P HA 0.206 nan 4.420 nan 0.000 0.233 51 P C 0.941 178.327 177.300 0.142 0.000 1.167 51 P CA 0.588 63.735 63.100 0.078 0.000 0.770 51 P CB -0.052 31.683 31.700 0.058 0.000 0.837 52 L N -0.785 120.508 121.223 0.116 0.000 2.537 52 L HA 0.091 4.428 4.340 -0.005 0.000 0.224 52 L C 2.540 179.490 176.870 0.134 0.000 1.065 52 L CA 0.223 55.163 54.840 0.168 0.000 0.860 52 L CB -0.729 41.384 42.059 0.091 0.000 1.086 52 L HN -0.040 nan 8.230 nan 0.000 0.482 53 Q N 1.164 120.990 119.800 0.044 0.000 2.291 53 Q HA -0.116 4.221 4.340 -0.005 0.000 0.206 53 Q C 1.914 177.876 176.000 -0.064 0.000 0.976 53 Q CA 1.480 57.283 55.803 0.001 0.000 0.875 53 Q CB -0.267 28.469 28.738 -0.003 0.000 0.927 53 Q HN 0.386 nan 8.270 nan 0.000 0.450 54 A N 0.632 123.342 122.820 -0.183 0.000 2.235 54 A HA -0.043 4.274 4.320 -0.005 0.000 0.208 54 A C 0.351 177.672 177.584 -0.437 0.000 1.172 54 A CA 0.611 52.447 52.037 -0.336 0.000 0.786 54 A CB -0.418 18.319 19.000 -0.439 0.000 0.804 54 A HN 0.574 nan 8.150 nan 0.000 0.479 55 H N -1.281 117.792 119.070 0.005 0.000 2.581 55 H HA 0.624 5.177 4.556 -0.005 0.000 0.275 55 H C 0.301 175.632 175.328 0.005 0.000 1.126 55 H CA 0.391 56.442 56.048 0.005 0.000 1.097 55 H CB 0.502 30.267 29.762 0.004 0.000 1.626 55 H HN 0.448 nan 8.280 nan 0.000 0.565 56 A N 0.171 123.030 122.820 0.064 0.000 2.469 56 A HA 0.445 4.762 4.320 -0.005 0.000 0.299 56 A C -0.086 177.511 177.584 0.021 0.000 1.098 56 A CA -0.701 51.364 52.037 0.047 0.000 0.737 56 A CB 1.651 20.677 19.000 0.044 0.000 1.312 56 A HN 0.162 nan 8.150 nan 0.000 0.414 57 Q N -0.080 119.732 119.800 0.021 0.000 2.392 57 Q HA 0.179 4.516 4.340 -0.005 0.000 0.219 57 Q C 0.388 176.394 176.000 0.010 0.000 0.895 57 Q CA 0.866 56.676 55.803 0.013 0.000 0.929 57 Q CB 0.443 29.190 28.738 0.014 0.000 1.077 57 Q HN 0.724 nan 8.270 nan 0.000 0.532 58 R N -1.816 118.692 120.500 0.013 0.000 2.680 58 R HA 0.678 5.015 4.340 -0.005 0.000 0.269 58 R C -1.406 174.902 176.300 0.014 0.000 1.026 58 R CA -0.783 55.324 56.100 0.011 0.000 0.889 58 R CB 1.058 31.364 30.300 0.009 0.000 1.241 58 R HN -0.175 nan 8.270 nan 0.000 0.463 59 V N 0.797 120.718 119.914 0.012 0.000 2.483 59 V HA 0.794 4.911 4.120 -0.005 0.000 0.295 59 V C -0.354 175.748 176.094 0.013 0.000 1.035 59 V CA -0.591 61.718 62.300 0.015 0.000 0.896 59 V CB 1.511 33.344 31.823 0.017 0.000 0.986 59 V HN 0.956 nan 8.190 nan 0.000 0.447 60 A N 5.822 128.652 122.820 0.016 0.000 2.359 60 A HA 0.880 5.197 4.320 -0.005 0.000 0.303 60 A C -1.001 176.594 177.584 0.019 0.000 1.066 60 A CA -0.452 51.594 52.037 0.014 0.000 0.730 60 A CB 0.943 19.950 19.000 0.012 0.000 1.211 60 A HN 0.747 nan 8.150 nan 0.000 0.439 61 I N 2.247 122.830 120.570 0.021 0.000 2.362 61 I HA 0.542 4.709 4.170 -0.005 0.000 0.289 61 I C 0.579 176.713 176.117 0.028 0.000 0.994 61 I CA -0.490 60.827 61.300 0.029 0.000 1.158 61 I CB 1.980 40.004 38.000 0.041 0.000 1.315 61 I HN 0.682 nan 8.210 nan 0.000 0.451 62 A N 4.705 127.541 122.820 0.027 0.000 2.289 62 A HA 0.680 4.997 4.320 -0.005 0.000 0.298 62 A C -0.110 177.496 177.584 0.037 0.000 1.208 62 A CA -0.230 51.826 52.037 0.031 0.000 0.845 62 A CB 0.880 19.896 19.000 0.027 0.000 1.125 62 A HN 0.640 nan 8.150 nan 0.000 0.517 63 S N 1.459 117.185 115.700 0.044 0.000 2.548 63 S HA 0.617 5.083 4.470 -0.005 0.000 0.286 63 S C 0.050 174.683 174.600 0.054 0.000 1.098 63 S CA -0.252 57.975 58.200 0.046 0.000 0.930 63 S CB 1.556 64.787 63.200 0.050 0.000 1.070 63 S HN 0.946 nan 8.310 nan 0.000 0.480 64 T N 2.700 117.283 114.554 0.049 0.000 2.860 64 T HA 0.561 4.908 4.350 -0.005 0.000 0.299 64 T C 0.971 175.712 174.700 0.068 0.000 1.045 64 T CA 1.494 63.630 62.100 0.059 0.000 1.071 64 T CB -0.360 68.536 68.868 0.047 0.000 0.985 64 T HN 1.772 nan 8.240 nan 0.000 0.537 65 G N 2.443 111.303 108.800 0.100 0.000 2.512 65 G HA2 -0.165 3.792 3.960 -0.005 0.000 0.240 65 G HA3 -0.165 3.792 3.960 -0.005 0.000 0.240 65 G C -0.638 174.347 174.900 0.141 0.000 1.246 65 G CA -0.080 45.083 45.100 0.105 0.000 0.919 65 G HN 0.939 nan 8.290 nan 0.000 0.577 66 I N 0.878 121.482 120.570 0.056 0.000 2.465 66 I HA 0.431 4.598 4.170 -0.005 0.000 0.291 66 I C -0.191 175.940 176.117 0.023 0.000 1.014 66 I CA -0.912 60.408 61.300 0.034 0.000 1.093 66 I CB 1.804 39.753 38.000 -0.085 0.000 1.267 66 I HN 0.302 nan 8.210 nan 0.000 0.431 67 I N 6.322 126.916 120.570 0.040 0.000 2.306 67 I HA 0.374 4.541 4.170 -0.005 0.000 0.288 67 I C -0.007 176.121 176.117 0.018 0.000 1.036 67 I CA -0.259 61.060 61.300 0.031 0.000 1.221 67 I CB 0.877 38.898 38.000 0.037 0.000 1.385 67 I HN 0.602 nan 8.210 nan 0.000 0.472 68 R N 6.378 126.887 120.500 0.015 0.000 2.439 68 R HA 0.253 4.590 4.340 -0.005 0.000 0.310 68 R C -0.741 175.573 176.300 0.023 0.000 0.955 68 R CA -0.313 55.796 56.100 0.015 0.000 0.853 68 R CB 0.860 31.169 30.300 0.015 0.000 1.171 68 R HN 0.559 nan 8.270 nan 0.000 0.449 69 D N 3.667 124.073 120.400 0.010 0.000 2.708 69 D HA -0.185 4.452 4.640 -0.005 0.000 0.236 69 D C 0.696 176.997 176.300 0.002 0.000 1.146 69 D CA 1.741 55.743 54.000 0.003 0.000 0.662 69 D CB -1.088 39.715 40.800 0.004 0.000 1.059 69 D HN 1.091 nan 8.370 nan 0.000 0.428 70 G N -1.262 107.540 108.800 0.003 0.000 2.166 70 G HA2 -0.321 3.636 3.960 -0.005 0.000 0.260 70 G HA3 -0.321 3.636 3.960 -0.005 0.000 0.260 70 G C 0.360 175.266 174.900 0.010 0.000 0.986 70 G CA 0.771 45.872 45.100 0.002 0.000 0.683 70 G HN 0.610 nan 8.290 nan 0.000 0.527 71 S N -0.909 114.807 115.700 0.027 0.000 2.607 71 S HA 0.716 5.183 4.470 -0.005 0.000 0.303 71 S C -0.356 174.279 174.600 0.059 0.000 1.086 71 S CA -0.733 57.497 58.200 0.050 0.000 0.995 71 S CB 2.185 65.431 63.200 0.078 0.000 1.084 71 S HN 0.720 nan 8.310 nan 0.000 0.507 72 L N 2.900 124.176 121.223 0.087 0.000 2.281 72 L HA 0.580 4.917 4.340 -0.005 0.000 0.285 72 L C -1.357 175.479 176.870 -0.056 0.000 1.074 72 L CA 0.147 55.020 54.840 0.055 0.000 0.817 72 L CB -0.070 42.061 42.059 0.120 0.000 1.168 72 L HN 0.507 nan 8.230 nan 0.000 0.434 73 L N 4.529 125.705 121.223 -0.079 0.000 2.283 73 L HA 0.994 5.331 4.340 -0.005 0.000 0.259 73 L C -0.492 176.317 176.870 -0.102 0.000 1.027 73 L CA -0.231 54.516 54.840 -0.156 0.000 0.828 73 L CB 1.962 43.925 42.059 -0.160 0.000 1.380 73 L HN 0.741 nan 8.230 nan 0.000 0.425 74 A N 0.030 122.775 122.820 -0.125 0.000 2.594 74 A HA 0.608 4.925 4.320 -0.005 0.000 0.291 74 A C 0.041 177.545 177.584 -0.135 0.000 1.105 74 A CA -0.515 51.464 52.037 -0.097 0.000 0.694 74 A CB 0.892 19.856 19.000 -0.060 0.000 1.291 74 A HN 0.667 nan 8.150 nan 0.000 0.410 75 L N 0.222 121.355 121.223 -0.151 0.000 2.456 75 L HA -0.002 4.334 4.340 -0.005 0.000 0.224 75 L C 0.547 177.338 176.870 -0.131 0.000 1.148 75 L CA 0.792 55.515 54.840 -0.195 0.000 0.825 75 L CB -0.040 41.813 42.059 -0.342 0.000 0.937 75 L HN 0.637 nan 8.230 nan 0.000 0.450 76 N N -0.560 118.088 118.700 -0.088 0.000 2.682 76 N HA 0.202 4.939 4.740 -0.005 0.000 0.252 76 N C -2.033 173.427 175.510 -0.083 0.000 1.081 76 N CA -1.878 51.143 53.050 -0.049 0.000 0.844 76 N CB 1.453 39.950 38.487 0.017 0.000 1.167 76 N HN -0.253 nan 8.380 nan 0.000 0.523 77 P HA -0.124 nan 4.420 nan 0.000 0.218 77 P C 0.808 177.973 177.300 -0.224 0.000 1.146 77 P CA 1.216 64.171 63.100 -0.242 0.000 0.813 77 P CB 0.177 31.681 31.700 -0.327 0.000 0.778 78 H N -1.630 117.429 119.070 -0.017 0.000 2.462 78 H HA 0.063 4.615 4.556 -0.005 0.000 0.292 78 H C 1.298 176.621 175.328 -0.009 0.000 1.049 78 H CA 0.855 56.899 56.048 -0.008 0.000 1.334 78 H CB -0.638 29.122 29.762 -0.003 0.000 1.404 78 H HN 0.177 nan 8.280 nan 0.000 0.544 79 N N 0.595 119.343 118.700 0.080 0.000 2.550 79 N HA -0.021 4.716 4.740 -0.005 0.000 0.186 79 N C 1.720 177.239 175.510 0.015 0.000 1.110 79 N CA 0.238 53.314 53.050 0.045 0.000 0.912 79 N CB 0.088 38.595 38.487 0.033 0.000 0.968 79 N HN 0.357 nan 8.380 nan 0.000 0.448 80 L N -1.012 120.209 121.223 -0.003 0.000 2.513 80 L HA 0.200 4.537 4.340 -0.005 0.000 0.222 80 L C 1.544 178.411 176.870 -0.005 0.000 1.096 80 L CA 0.225 55.055 54.840 -0.017 0.000 0.857 80 L CB -0.336 41.700 42.059 -0.039 0.000 1.026 80 L HN 0.164 nan 8.230 nan 0.000 0.469 81 G N 0.786 109.596 108.800 0.017 0.000 2.565 81 G HA2 -0.381 3.576 3.960 -0.005 0.000 0.295 81 G HA3 -0.381 3.576 3.960 -0.005 0.000 0.295 81 G C 0.871 175.790 174.900 0.031 0.000 1.165 81 G CA 0.069 45.187 45.100 0.029 0.000 0.977 81 G HN 0.365 nan 8.290 nan 0.000 0.546 82 G N -0.108 108.710 108.800 0.029 0.000 2.920 82 G HA2 0.393 4.350 3.960 -0.005 0.000 0.208 82 G HA3 0.393 4.350 3.960 -0.005 0.000 0.208 82 G C 1.433 176.372 174.900 0.065 0.000 1.159 82 G CA 0.854 45.983 45.100 0.048 0.000 0.784 82 G HN 0.626 nan 8.290 nan 0.000 0.535 83 L N 0.073 121.315 121.223 0.032 0.000 2.592 83 L HA 0.307 4.643 4.340 -0.005 0.000 0.227 83 L C 0.715 177.627 176.870 0.070 0.000 1.127 83 L CA -0.520 54.344 54.840 0.040 0.000 0.884 83 L CB 0.071 42.085 42.059 -0.074 0.000 1.065 83 L HN 0.129 nan 8.230 nan 0.000 0.457 84 L N 0.898 122.138 121.223 0.028 0.000 2.499 84 L HA 0.003 4.340 4.340 -0.005 0.000 0.273 84 L C 0.794 177.690 176.870 0.042 0.000 1.195 84 L CA 0.705 55.511 54.840 -0.057 0.000 0.882 84 L CB -0.470 41.540 42.059 -0.082 0.000 1.133 84 L HN 0.249 nan 8.230 nan 0.000 0.483 85 H N 2.399 121.505 119.070 0.060 0.000 2.958 85 H HA -0.279 4.274 4.556 -0.005 0.000 0.274 85 H C -0.010 175.362 175.328 0.073 0.000 1.184 85 H CA 0.888 56.963 56.048 0.046 0.000 1.143 85 H CB -2.047 27.723 29.762 0.012 0.000 1.297 85 H HN 0.550 nan 8.280 nan 0.000 0.356 86 F N 4.511 124.491 119.950 0.051 0.000 2.571 86 F HA 0.163 4.687 4.527 -0.005 0.000 0.384 86 F C -1.660 174.160 175.800 0.033 0.000 1.058 86 F CA -1.785 56.237 58.000 0.035 0.000 1.200 86 F CB 0.878 39.887 39.000 0.014 0.000 1.077 86 F HN -0.153 nan 8.300 nan 0.000 0.558 87 P HA -0.013 nan 4.420 nan 0.000 0.244 87 P C 0.755 177.752 177.300 -0.506 0.000 1.769 87 P CA 0.063 62.904 63.100 -0.433 0.000 1.102 87 P CB 0.513 31.997 31.700 -0.361 0.000 1.937 88 L N 4.096 125.214 121.223 -0.176 0.000 1.989 88 L HA -0.194 4.143 4.340 -0.005 0.000 0.211 88 L C 2.349 179.231 176.870 0.019 0.000 1.071 88 L CA 1.975 56.867 54.840 0.087 0.000 0.749 88 L CB -1.050 41.137 42.059 0.214 0.000 0.890 88 L HN -0.001 nan 8.230 nan 0.000 0.431 89 V N -0.334 119.574 119.914 -0.011 0.000 2.295 89 V HA -0.326 3.791 4.120 -0.005 0.000 0.246 89 V C 2.658 178.729 176.094 -0.038 0.000 1.049 89 V CA 2.132 64.424 62.300 -0.013 0.000 1.024 89 V CB -0.611 31.203 31.823 -0.015 0.000 0.648 89 V HN 0.506 nan 8.190 nan 0.000 0.447 90 K N -0.491 119.860 120.400 -0.081 0.000 2.057 90 K HA -0.187 4.130 4.320 -0.005 0.000 0.207 90 K C 2.186 178.733 176.600 -0.089 0.000 1.049 90 K CA 1.937 58.170 56.287 -0.090 0.000 0.931 90 K CB -0.270 32.158 32.500 -0.119 0.000 0.714 90 K HN 0.525 nan 8.250 nan 0.000 0.440 91 T N 1.884 116.360 114.554 -0.129 0.000 2.652 91 T HA -0.170 4.177 4.350 -0.005 0.000 0.267 91 T C 1.851 176.556 174.700 0.008 0.000 1.039 91 T CA 1.422 63.481 62.100 -0.068 0.000 1.153 91 T CB -0.220 68.628 68.868 -0.033 0.000 0.863 91 T HN 0.139 nan 8.240 nan 0.000 0.428 92 L N 0.573 121.812 121.223 0.027 0.000 2.046 92 L HA -0.123 4.214 4.340 -0.005 0.000 0.208 92 L C 2.765 179.641 176.870 0.011 0.000 1.077 92 L CA 1.520 56.380 54.840 0.032 0.000 0.747 92 L CB -0.447 41.635 42.059 0.038 0.000 0.896 92 L HN 0.322 nan 8.230 nan 0.000 0.432 93 E N -0.722 119.476 120.200 -0.003 0.000 2.130 93 E HA -0.301 4.045 4.350 -0.005 0.000 0.196 93 E C 2.230 178.825 176.600 -0.010 0.000 0.998 93 E CA 1.415 57.809 56.400 -0.009 0.000 0.806 93 E CB -0.058 29.631 29.700 -0.018 0.000 0.738 93 E HN 0.575 nan 8.360 nan 0.000 0.459 94 Q N -0.019 119.774 119.800 -0.012 0.000 2.123 94 Q HA -0.056 4.280 4.340 -0.005 0.000 0.199 94 Q C 2.279 178.279 176.000 -0.000 0.000 0.966 94 Q CA 0.721 56.518 55.803 -0.010 0.000 0.845 94 Q CB 0.109 28.837 28.738 -0.016 0.000 0.907 94 Q HN 0.299 nan 8.270 nan 0.000 0.439 95 L N -0.052 121.176 121.223 0.009 0.000 2.109 95 L HA -0.101 4.235 4.340 -0.005 0.000 0.207 95 L C 2.430 179.304 176.870 0.008 0.000 1.086 95 L CA 1.574 56.422 54.840 0.014 0.000 0.760 95 L CB -0.264 41.812 42.059 0.029 0.000 0.910 95 L HN 0.377 nan 8.230 nan 0.000 0.437 96 T N -6.171 108.386 114.554 0.005 0.000 2.978 96 T HA 0.049 4.396 4.350 -0.005 0.000 0.248 96 T C 1.150 175.846 174.700 -0.006 0.000 1.018 96 T CA 0.183 62.283 62.100 -0.000 0.000 1.026 96 T CB 0.179 69.049 68.868 0.005 0.000 1.032 96 T HN 0.231 nan 8.240 nan 0.000 0.485 97 N N 0.761 119.457 118.700 -0.006 0.000 2.829 97 N HA -0.117 4.620 4.740 -0.005 0.000 0.250 97 N C -0.746 174.759 175.510 -0.008 0.000 1.090 97 N CA 0.451 53.496 53.050 -0.008 0.000 0.781 97 N CB -1.646 36.834 38.487 -0.011 0.000 1.124 97 N HN 0.587 nan 8.380 nan 0.000 0.559 98 L N 0.769 121.989 121.223 -0.005 0.000 2.331 98 L HA 0.552 4.889 4.340 -0.005 0.000 0.275 98 L C -1.916 174.952 176.870 -0.003 0.000 1.022 98 L CA -1.813 53.025 54.840 -0.003 0.000 0.812 98 L CB 1.133 43.192 42.059 0.001 0.000 1.257 98 L HN -0.149 nan 8.230 nan 0.000 0.435 99 P HA 0.066 nan 4.420 nan 0.000 0.264 99 P C -0.937 176.361 177.300 -0.002 0.000 1.193 99 P CA 0.200 63.298 63.100 -0.004 0.000 0.763 99 P CB 0.501 32.198 31.700 -0.004 0.000 0.810 100 T N 4.047 118.599 114.554 -0.004 0.000 2.848 100 T HA 0.665 5.012 4.350 -0.005 0.000 0.285 100 T C 0.088 174.786 174.700 -0.004 0.000 0.995 100 T CA -0.460 61.639 62.100 -0.000 0.000 0.970 100 T CB 0.522 69.392 68.868 0.003 0.000 0.976 100 T HN 0.293 nan 8.240 nan 0.000 0.441 101 I N 0.043 120.611 120.570 -0.003 0.000 2.740 101 I HA 1.011 5.178 4.170 -0.005 0.000 0.303 101 I C -0.645 175.473 176.117 0.002 0.000 1.044 101 I CA -1.316 59.979 61.300 -0.008 0.000 1.064 101 I CB 1.927 39.915 38.000 -0.020 0.000 1.249 101 I HN 0.678 nan 8.210 nan 0.000 0.433 102 A N 6.082 128.904 122.820 0.003 0.000 2.435 102 A HA 0.952 5.269 4.320 -0.005 0.000 0.304 102 A C -0.707 176.884 177.584 0.011 0.000 1.064 102 A CA -0.696 51.350 52.037 0.016 0.000 0.727 102 A CB 1.381 20.400 19.000 0.032 0.000 1.284 102 A HN 0.910 nan 8.150 nan 0.000 0.415 103 I N -1.026 119.555 120.570 0.019 0.000 3.006 103 I HA 0.493 4.660 4.170 -0.005 0.000 0.306 103 I C -0.429 175.712 176.117 0.041 0.000 1.250 103 I CA -1.120 60.192 61.300 0.020 0.000 0.996 103 I CB 2.084 40.084 38.000 0.001 0.000 1.261 103 I HN 0.650 nan 8.210 nan 0.000 0.442 104 N N 2.563 121.297 118.700 0.057 0.000 2.454 104 N HA -0.046 4.691 4.740 -0.005 0.000 0.254 104 N C 0.969 176.515 175.510 0.061 0.000 1.228 104 N CA 0.373 53.468 53.050 0.075 0.000 0.900 104 N CB 0.748 39.300 38.487 0.108 0.000 1.089 104 N HN 0.811 nan 8.380 nan 0.000 0.449 105 D N 2.659 123.096 120.400 0.061 0.000 2.178 105 D HA -0.207 4.430 4.640 -0.005 0.000 0.201 105 D C 1.326 177.676 176.300 0.084 0.000 0.980 105 D CA 1.495 55.532 54.000 0.062 0.000 0.842 105 D CB -0.622 40.215 40.800 0.062 0.000 0.948 105 D HN 0.546 nan 8.370 nan 0.000 0.472 106 A N 0.337 123.217 122.820 0.100 0.000 1.970 106 A HA -0.115 4.202 4.320 -0.005 0.000 0.216 106 A C 2.300 179.993 177.584 0.182 0.000 1.170 106 A CA 0.983 53.134 52.037 0.190 0.000 0.645 106 A CB -0.490 18.601 19.000 0.152 0.000 0.816 106 A HN 0.226 nan 8.150 nan 0.000 0.447 107 Q N -0.440 119.426 119.800 0.109 0.000 2.079 107 Q HA -0.086 4.251 4.340 -0.005 0.000 0.200 107 Q C 2.442 178.498 176.000 0.093 0.000 0.974 107 Q CA 1.276 57.139 55.803 0.100 0.000 0.840 107 Q CB -0.368 28.409 28.738 0.066 0.000 0.898 107 Q HN 0.675 nan 8.270 nan 0.000 0.430 108 A N 1.281 124.141 122.820 0.068 0.000 1.865 108 A HA -0.180 4.137 4.320 -0.005 0.000 0.217 108 A C 2.324 179.926 177.584 0.031 0.000 1.191 108 A CA 1.774 53.849 52.037 0.063 0.000 0.623 108 A CB -0.958 18.065 19.000 0.038 0.000 0.826 108 A HN 0.409 nan 8.150 nan 0.000 0.444 109 A N -0.287 122.501 122.820 -0.053 0.000 1.933 109 A HA 0.139 4.456 4.320 -0.005 0.000 0.218 109 A C 2.495 179.768 177.584 -0.518 0.000 1.175 109 A CA 2.181 54.055 52.037 -0.272 0.000 0.628 109 A CB -1.007 17.824 19.000 -0.282 0.000 0.814 109 A HN 1.106 nan 8.150 nan 0.000 0.444 110 A N -1.305 121.309 122.820 -0.342 0.000 1.902 110 A HA -0.205 4.112 4.320 -0.005 0.000 0.217 110 A C 2.144 179.771 177.584 0.071 0.000 1.181 110 A CA 1.359 53.307 52.037 -0.149 0.000 0.623 110 A CB -0.942 18.163 19.000 0.174 0.000 0.818 110 A HN 0.852 nan 8.150 nan 0.000 0.443 111 W N 0.564 121.839 121.300 -0.043 0.000 2.358 111 W HA -0.163 4.495 4.660 -0.003 0.000 0.303 111 W C 2.352 178.917 176.519 0.076 0.000 1.208 111 W CA 1.659 59.028 57.345 0.041 0.000 1.274 111 W CB -0.127 29.341 29.460 0.013 0.000 1.138 111 W HN 0.443 nan 8.180 nan 0.000 0.515 112 A N 0.645 123.466 122.820 0.003 0.000 1.902 112 A HA -0.231 4.086 4.320 -0.005 0.000 0.217 112 A C 1.829 179.429 177.584 0.027 0.000 1.181 112 A CA 1.768 53.768 52.037 -0.061 0.000 0.623 112 A CB -0.869 18.051 19.000 -0.133 0.000 0.818 112 A HN 0.258 nan 8.150 nan 0.000 0.443 113 E N -1.008 119.185 120.200 -0.012 0.000 2.072 113 E HA -0.158 4.189 4.350 -0.005 0.000 0.191 113 E C 1.760 178.341 176.600 -0.032 0.000 0.985 113 E CA 1.009 57.411 56.400 0.004 0.000 0.801 113 E CB -0.485 29.174 29.700 -0.068 0.000 0.750 113 E HN 0.678 nan 8.360 nan 0.000 0.452 114 F N 2.451 122.282 119.950 -0.199 0.000 2.126 114 F HA -0.206 4.318 4.527 -0.005 0.000 0.299 114 F C 2.266 177.851 175.800 -0.358 0.000 1.096 114 F CA 1.469 59.313 58.000 -0.261 0.000 1.255 114 F CB 0.009 38.816 39.000 -0.321 0.000 0.997 114 F HN -0.073 nan 8.300 nan 0.000 0.479 115 Q N 0.127 119.625 119.800 -0.503 0.000 2.167 115 Q HA -0.034 4.303 4.340 -0.005 0.000 0.202 115 Q C 2.321 178.091 176.000 -0.384 0.000 0.970 115 Q CA 1.238 56.725 55.803 -0.527 0.000 0.855 115 Q CB -0.795 27.675 28.738 -0.446 0.000 0.911 115 Q HN 0.525 nan 8.270 nan 0.000 0.438 116 A N 0.150 122.787 122.820 -0.305 0.000 2.206 116 A HA 0.091 4.407 4.320 -0.005 0.000 0.211 116 A C 1.164 178.512 177.584 -0.393 0.000 1.158 116 A CA 0.094 51.903 52.037 -0.380 0.000 0.761 116 A CB -0.178 18.499 19.000 -0.540 0.000 0.801 116 A HN 0.181 nan 8.150 nan 0.000 0.473 117 L N -0.110 120.893 121.223 -0.366 0.000 2.468 117 L HA 0.224 4.561 4.340 -0.005 0.000 0.254 117 L C -0.130 176.558 176.870 -0.302 0.000 1.171 117 L CA -0.915 53.740 54.840 -0.308 0.000 0.809 117 L CB 0.224 42.101 42.059 -0.304 0.000 1.155 117 L HN 0.159 nan 8.230 nan 0.000 0.473 118 D N 0.050 120.319 120.400 -0.219 0.000 2.368 118 D HA 0.113 4.750 4.640 -0.005 0.000 0.240 118 D C 0.995 177.173 176.300 -0.204 0.000 1.169 118 D CA 0.380 54.273 54.000 -0.179 0.000 0.906 118 D CB 0.890 41.620 40.800 -0.116 0.000 1.187 118 D HN 0.663 nan 8.370 nan 0.000 0.435 119 G N 0.415 109.120 108.800 -0.157 0.000 2.509 119 G HA2 -0.208 3.749 3.960 -0.005 0.000 0.218 119 G HA3 -0.208 3.749 3.960 -0.005 0.000 0.218 119 G C 0.984 175.827 174.900 -0.095 0.000 1.124 119 G CA 0.486 45.500 45.100 -0.143 0.000 0.776 119 G HN 0.613 nan 8.290 nan 0.000 0.547 120 D N 0.376 120.732 120.400 -0.072 0.000 2.234 120 D HA -0.061 4.576 4.640 -0.005 0.000 0.205 120 D C 1.074 177.374 176.300 -0.000 0.000 0.962 120 D CA -0.008 53.975 54.000 -0.028 0.000 0.855 120 D CB -0.118 40.670 40.800 -0.021 0.000 0.951 120 D HN 0.116 nan 8.370 nan 0.000 0.500 121 I N 2.695 123.253 120.570 -0.020 0.000 2.517 121 I HA -0.002 4.165 4.170 -0.005 0.000 0.285 121 I C 1.648 177.885 176.117 0.200 0.000 1.106 121 I CA 0.375 61.712 61.300 0.062 0.000 1.402 121 I CB 0.747 38.773 38.000 0.043 0.000 1.399 121 I HN 0.079 nan 8.210 nan 0.000 0.535 122 T N 0.855 115.552 114.554 0.238 0.000 2.990 122 T HA 0.181 4.528 4.350 -0.005 0.000 0.249 122 T C 0.270 175.110 174.700 0.233 0.000 1.039 122 T CA -0.096 62.181 62.100 0.294 0.000 1.036 122 T CB 0.092 69.055 68.868 0.157 0.000 0.994 122 T HN 0.429 nan 8.240 nan 0.000 0.489 123 D N 1.044 121.561 120.400 0.194 0.000 2.549 123 D HA 0.571 5.208 4.640 -0.005 0.000 0.251 123 D C -1.064 175.320 176.300 0.141 0.000 1.153 123 D CA -0.252 53.810 54.000 0.104 0.000 0.861 123 D CB 1.765 42.607 40.800 0.070 0.000 1.207 123 D HN 0.211 nan 8.370 nan 0.000 0.543 124 M N 2.565 122.234 119.600 0.115 0.000 2.433 124 M HA 0.546 5.023 4.480 -0.005 0.000 0.290 124 M C -2.047 174.332 176.300 0.133 0.000 1.173 124 M CA -0.841 54.561 55.300 0.170 0.000 0.905 124 M CB 2.124 34.920 32.600 0.328 0.000 1.692 124 M HN 0.124 nan 8.290 nan 0.000 0.462 125 V N 4.496 124.499 119.914 0.148 0.000 2.555 125 V HA 0.519 4.636 4.120 -0.005 0.000 0.302 125 V C -1.112 175.111 176.094 0.216 0.000 1.038 125 V CA -0.586 61.805 62.300 0.153 0.000 0.887 125 V CB 1.892 33.776 31.823 0.102 0.000 0.991 125 V HN 0.742 nan 8.190 nan 0.000 0.434 126 F N 6.071 126.067 119.950 0.077 0.000 2.443 126 F HA 0.754 5.278 4.527 -0.006 0.000 0.335 126 F C -0.474 175.362 175.800 0.059 0.000 1.104 126 F CA -0.777 57.269 58.000 0.077 0.000 1.013 126 F CB 1.068 40.125 39.000 0.094 0.000 1.136 126 F HN 0.323 nan 8.300 nan 0.000 0.470 127 I N 5.027 125.160 120.570 -0.729 0.000 2.466 127 I HA 0.256 4.423 4.170 -0.005 0.000 0.289 127 I C -0.562 175.020 176.117 -0.891 0.000 1.026 127 I CA -0.707 60.234 61.300 -0.599 0.000 1.078 127 I CB 2.124 39.976 38.000 -0.247 0.000 1.249 127 I HN 0.549 nan 8.210 nan 0.000 0.429 128 T N 6.082 120.263 114.554 -0.621 0.000 2.779 128 T HA 0.618 4.965 4.350 -0.005 0.000 0.280 128 T C -0.832 173.769 174.700 -0.166 0.000 0.987 128 T CA -0.410 61.476 62.100 -0.357 0.000 0.966 128 T CB 0.947 69.754 68.868 -0.102 0.000 0.933 128 T HN 0.280 nan 8.240 nan 0.000 0.442 129 V N 5.749 125.586 119.914 -0.128 0.000 2.376 129 V HA 0.555 4.672 4.120 -0.005 0.000 0.287 129 V C 0.292 176.321 176.094 -0.109 0.000 1.015 129 V CA -0.516 61.725 62.300 -0.099 0.000 0.834 129 V CB 0.741 32.510 31.823 -0.090 0.000 1.001 129 V HN 1.103 nan 8.190 nan 0.000 0.428 130 S N 2.941 118.599 115.700 -0.070 0.000 4.057 130 S HA 0.172 4.639 4.470 -0.005 0.000 0.197 130 S C 1.741 176.321 174.600 -0.033 0.000 1.154 130 S CA 0.387 58.551 58.200 -0.060 0.000 1.556 130 S CB 0.501 63.682 63.200 -0.031 0.000 1.405 130 S HN 0.683 nan 8.310 nan 0.000 0.786 131 T N 0.012 114.561 114.554 -0.010 0.000 2.777 131 T HA 0.296 4.643 4.350 -0.005 0.000 0.266 131 T C 1.009 175.714 174.700 0.008 0.000 1.040 131 T CA 1.091 63.194 62.100 0.005 0.000 1.141 131 T CB -1.043 67.834 68.868 0.016 0.000 0.868 131 T HN 0.830 nan 8.240 nan 0.000 0.444 132 G N -0.055 108.750 108.800 0.009 0.000 3.016 132 G HA2 0.594 4.551 3.960 -0.005 0.000 0.270 132 G HA3 0.594 4.551 3.960 -0.005 0.000 0.270 132 G C -1.597 173.289 174.900 -0.022 0.000 1.352 132 G CA -0.745 44.359 45.100 0.008 0.000 1.060 132 G HN 0.278 nan 8.290 nan 0.000 0.538 133 V N 0.250 120.137 119.914 -0.045 0.000 2.378 133 V HA 0.741 4.858 4.120 -0.005 0.000 0.288 133 V C 0.567 176.624 176.094 -0.060 0.000 1.016 133 V CA -0.144 62.115 62.300 -0.069 0.000 0.840 133 V CB 1.023 32.790 31.823 -0.094 0.000 0.994 133 V HN 1.056 nan 8.190 nan 0.000 0.431 134 G N 2.418 111.179 108.800 -0.065 0.000 2.537 134 G HA2 0.855 4.812 3.960 -0.005 0.000 0.308 134 G HA3 0.855 4.812 3.960 -0.005 0.000 0.308 134 G C -0.468 174.385 174.900 -0.078 0.000 1.237 134 G CA -0.353 44.703 45.100 -0.072 0.000 0.968 134 G HN 1.063 nan 8.290 nan 0.000 0.481 135 G N -1.834 106.933 108.800 -0.055 0.000 2.708 135 G HA2 0.801 4.758 3.960 -0.005 0.000 0.289 135 G HA3 0.801 4.758 3.960 -0.005 0.000 0.289 135 G C -0.848 174.120 174.900 0.113 0.000 1.416 135 G CA -0.109 45.007 45.100 0.027 0.000 0.829 135 G HN 1.314 nan 8.290 nan 0.000 0.480 136 G N -1.359 107.561 108.800 0.200 0.000 2.719 136 G HA2 0.610 4.567 3.960 -0.005 0.000 0.298 136 G HA3 0.610 4.567 3.960 -0.005 0.000 0.298 136 G C -1.584 173.410 174.900 0.157 0.000 1.411 136 G CA -0.427 44.781 45.100 0.180 0.000 0.991 136 G HN 0.948 nan 8.290 nan 0.000 0.509 137 V N 1.446 121.423 119.914 0.104 0.000 2.417 137 V HA 0.540 4.657 4.120 -0.005 0.000 0.291 137 V C -0.243 175.874 176.094 0.039 0.000 1.024 137 V CA -0.737 61.607 62.300 0.074 0.000 0.861 137 V CB 1.555 33.411 31.823 0.055 0.000 0.985 137 V HN 0.561 nan 8.190 nan 0.000 0.436 138 V N 3.978 123.892 119.914 0.001 0.000 2.357 138 V HA 0.524 4.641 4.120 -0.005 0.000 0.284 138 V C 0.051 176.076 176.094 -0.115 0.000 1.018 138 V CA -0.091 62.141 62.300 -0.113 0.000 0.841 138 V CB 1.769 33.370 31.823 -0.369 0.000 0.991 138 V HN 0.904 nan 8.190 nan 0.000 0.437 139 S N 2.737 118.389 115.700 -0.081 0.000 2.500 139 S HA 0.666 5.132 4.470 -0.005 0.000 0.301 139 S C 0.755 175.337 174.600 -0.031 0.000 1.092 139 S CA 0.069 58.246 58.200 -0.038 0.000 1.030 139 S CB 1.648 64.842 63.200 -0.010 0.000 1.031 139 S HN 1.477 nan 8.310 nan 0.000 0.483 140 G N 1.227 110.029 108.800 0.003 0.000 2.356 140 G HA2 -0.299 3.658 3.960 -0.005 0.000 0.296 140 G HA3 -0.299 3.658 3.960 -0.005 0.000 0.296 140 G C 0.631 175.564 174.900 0.056 0.000 1.022 140 G CA -0.010 45.112 45.100 0.036 0.000 0.961 140 G HN 1.472 nan 8.290 nan 0.000 0.510 141 C N -2.322 117.000 119.300 0.037 0.000 4.358 141 C HA -0.142 4.315 4.460 -0.005 0.000 0.287 141 C C 0.949 176.035 174.990 0.160 0.000 1.414 141 C CA 1.398 60.480 59.018 0.107 0.000 1.949 141 C CB -2.223 25.713 27.740 0.328 0.000 1.274 141 C HN 0.833 nan 8.230 nan 0.000 0.793 142 K N -0.334 120.074 120.400 0.013 0.000 2.345 142 K HA 0.629 4.946 4.320 -0.005 0.000 0.255 142 K C -0.371 176.167 176.600 -0.103 0.000 0.934 142 K CA -0.780 55.478 56.287 -0.049 0.000 0.801 142 K CB 1.774 34.239 32.500 -0.059 0.000 1.137 142 K HN 0.137 nan 8.250 nan 0.000 0.424 143 L N 4.569 125.641 121.223 -0.251 0.000 2.410 143 L HA 0.187 4.524 4.340 -0.005 0.000 0.273 143 L C -0.977 175.817 176.870 -0.127 0.000 1.144 143 L CA 0.225 54.967 54.840 -0.164 0.000 0.863 143 L CB 0.154 42.037 42.059 -0.293 0.000 1.140 143 L HN 0.484 nan 8.230 nan 0.000 0.463 144 L N 5.888 127.079 121.223 -0.053 0.000 2.261 144 L HA 0.280 4.616 4.340 -0.005 0.000 0.289 144 L C 1.314 178.177 176.870 -0.012 0.000 1.059 144 L CA -0.038 54.782 54.840 -0.032 0.000 0.816 144 L CB 0.774 42.828 42.059 -0.007 0.000 1.191 144 L HN 0.854 nan 8.230 nan 0.000 0.431 145 T N -1.064 113.474 114.554 -0.026 0.000 3.031 145 T HA 0.297 4.644 4.350 -0.005 0.000 0.254 145 T C 0.921 175.631 174.700 0.016 0.000 1.060 145 T CA 0.363 62.461 62.100 -0.002 0.000 1.135 145 T CB 0.259 69.112 68.868 -0.025 0.000 0.896 145 T HN 0.847 nan 8.240 nan 0.000 0.472 146 G N 2.075 110.876 108.800 0.003 0.000 2.721 146 G HA2 -0.014 3.943 3.960 -0.005 0.000 0.686 146 G HA3 -0.014 3.943 3.960 -0.005 0.000 0.686 146 G C -2.001 172.897 174.900 -0.003 0.000 1.236 146 G CA -0.501 44.602 45.100 0.006 0.000 0.786 146 G HN 0.174 nan 8.290 nan 0.000 0.616 147 P HA 0.031 nan 4.420 nan 0.000 0.219 147 P C 1.665 178.961 177.300 -0.007 0.000 1.146 147 P CA 2.048 65.143 63.100 -0.008 0.000 0.808 147 P CB 0.134 31.829 31.700 -0.008 0.000 0.779 148 G N -2.239 106.557 108.800 -0.006 0.000 3.393 148 G HA2 0.369 4.326 3.960 -0.005 0.000 0.255 148 G HA3 0.369 4.326 3.960 -0.005 0.000 0.255 148 G C 0.895 175.790 174.900 -0.008 0.000 1.097 148 G CA 0.208 45.303 45.100 -0.009 0.000 0.780 148 G HN 0.359 nan 8.290 nan 0.000 0.540 149 G N -0.212 108.590 108.800 0.004 0.000 2.147 149 G HA2 -0.264 3.693 3.960 -0.005 0.000 0.244 149 G HA3 -0.264 3.693 3.960 -0.005 0.000 0.244 149 G C 0.923 175.852 174.900 0.049 0.000 1.005 149 G CA 0.631 45.745 45.100 0.024 0.000 0.713 149 G HN 0.585 nan 8.290 nan 0.000 0.515 150 L N 0.493 121.733 121.223 0.028 0.000 2.221 150 L HA 0.771 5.108 4.340 -0.005 0.000 0.202 150 L C 2.164 179.154 176.870 0.201 0.000 1.074 150 L CA 1.782 56.627 54.840 0.008 0.000 0.795 150 L CB -0.683 41.337 42.059 -0.065 0.000 0.960 150 L HN 0.879 nan 8.230 nan 0.000 0.458 151 A N -0.353 122.544 122.820 0.129 0.000 2.583 151 A HA 0.352 4.669 4.320 -0.005 0.000 0.231 151 A C 1.459 179.147 177.584 0.173 0.000 1.065 151 A CA 0.680 52.793 52.037 0.126 0.000 0.760 151 A CB -0.981 18.061 19.000 0.070 0.000 1.001 151 A HN 1.280 nan 8.150 nan 0.000 0.509 152 G N 0.117 108.999 108.800 0.137 0.000 2.143 152 G HA2 -0.234 3.723 3.960 -0.005 0.000 0.249 152 G HA3 -0.234 3.723 3.960 -0.005 0.000 0.249 152 G C 0.140 175.082 174.900 0.069 0.000 0.981 152 G CA 0.841 46.001 45.100 0.099 0.000 0.665 152 G HN 1.213 nan 8.290 nan 0.000 0.528 153 H N 0.567 119.685 119.070 0.080 0.000 2.966 153 H HA 0.423 4.976 4.556 -0.005 0.000 0.217 153 H C 2.213 177.612 175.328 0.118 0.000 1.906 153 H CA 0.455 56.571 56.048 0.113 0.000 1.351 153 H CB -0.416 29.409 29.762 0.106 0.000 1.722 153 H HN 0.605 nan 8.280 nan 0.000 0.562 154 I N -3.381 117.250 120.570 0.103 0.000 3.111 154 I HA 0.109 4.276 4.170 -0.005 0.000 0.272 154 I C 2.163 178.290 176.117 0.016 0.000 1.268 154 I CA 0.634 61.973 61.300 0.064 0.000 1.467 154 I CB 0.060 38.080 38.000 0.033 0.000 1.087 154 I HN 0.340 nan 8.210 nan 0.000 0.467 155 G N 0.933 109.722 108.800 -0.018 0.000 2.471 155 G HA2 -0.132 3.825 3.960 -0.005 0.000 0.219 155 G HA3 -0.132 3.825 3.960 -0.005 0.000 0.219 155 G C 1.091 175.778 174.900 -0.354 0.000 1.125 155 G CA 0.360 45.348 45.100 -0.186 0.000 0.775 155 G HN 0.581 nan 8.290 nan 0.000 0.548 156 H N 0.482 119.591 119.070 0.066 0.000 2.490 156 H HA 0.187 4.740 4.556 -0.005 0.000 0.285 156 H C 0.334 175.689 175.328 0.045 0.000 1.127 156 H CA 0.336 56.420 56.048 0.059 0.000 0.993 156 H CB -0.079 29.731 29.762 0.080 0.000 1.653 156 H HN 0.322 nan 8.280 nan 0.000 0.557 157 T N -1.540 113.059 114.554 0.074 0.000 2.945 157 T HA 0.352 4.699 4.350 -0.005 0.000 0.286 157 T C 0.151 174.861 174.700 0.016 0.000 1.025 157 T CA -0.994 61.136 62.100 0.050 0.000 1.039 157 T CB 2.232 71.125 68.868 0.042 0.000 1.068 157 T HN 0.056 nan 8.240 nan 0.000 0.497 158 L N 1.998 123.226 121.223 0.008 0.000 2.410 158 L HA 0.563 4.900 4.340 -0.005 0.000 0.273 158 L C 1.042 177.896 176.870 -0.026 0.000 1.144 158 L CA 0.359 55.191 54.840 -0.012 0.000 0.863 158 L CB 0.129 42.176 42.059 -0.021 0.000 1.140 158 L HN 0.959 nan 8.230 nan 0.000 0.463 159 A N 3.431 126.231 122.820 -0.034 0.000 1.993 159 A HA 0.218 4.535 4.320 -0.005 0.000 0.207 159 A C 0.154 177.707 177.584 -0.051 0.000 1.224 159 A CA 0.519 52.531 52.037 -0.041 0.000 0.749 159 A CB 0.011 18.988 19.000 -0.038 0.000 0.884 159 A HN 0.689 nan 8.150 nan 0.000 0.467 160 D N -2.016 118.350 120.400 -0.057 0.000 2.738 160 D HA 0.247 4.884 4.640 -0.005 0.000 0.218 160 D C -2.589 173.638 176.300 -0.122 0.000 1.345 160 D CA -1.180 52.772 54.000 -0.079 0.000 0.943 160 D CB 1.791 42.566 40.800 -0.041 0.000 1.514 160 D HN -0.104 nan 8.370 nan 0.000 0.585 161 P HA -0.060 nan 4.420 nan 0.000 0.225 161 P C 0.373 177.452 177.300 -0.369 0.000 1.148 161 P CA 0.843 63.752 63.100 -0.318 0.000 0.779 161 P CB 0.199 31.646 31.700 -0.421 0.000 0.780 162 H N -1.090 117.978 119.070 -0.005 0.000 2.487 162 H HA 0.385 4.938 4.556 -0.005 0.000 0.290 162 H C 1.279 176.604 175.328 -0.005 0.000 1.081 162 H CA -0.248 55.797 56.048 -0.004 0.000 1.116 162 H CB -0.084 29.674 29.762 -0.007 0.000 1.560 162 H HN 0.065 nan 8.280 nan 0.000 0.548 163 G N 2.128 110.952 108.800 0.039 0.000 2.588 163 G HA2 0.276 4.233 3.960 -0.005 0.000 0.281 163 G HA3 0.276 4.233 3.960 -0.005 0.000 0.281 163 G C -2.145 172.772 174.900 0.029 0.000 1.236 163 G CA -1.072 44.044 45.100 0.026 0.000 0.969 163 G HN 0.018 nan 8.290 nan 0.000 0.504 164 P HA 0.185 nan 4.420 nan 0.000 0.272 164 P C -0.076 177.239 177.300 0.024 0.000 1.223 164 P CA -0.350 62.764 63.100 0.023 0.000 0.784 164 P CB 0.988 32.699 31.700 0.018 0.000 0.923 165 V N 2.233 122.163 119.914 0.028 0.000 2.585 165 V HA -0.013 4.104 4.120 -0.005 0.000 0.296 165 V C 1.278 177.396 176.094 0.041 0.000 1.035 165 V CA -0.149 62.171 62.300 0.033 0.000 1.084 165 V CB 0.341 32.182 31.823 0.031 0.000 0.953 165 V HN 0.782 nan 8.190 nan 0.000 0.483 166 C N 4.390 123.723 119.300 0.056 0.000 2.443 166 C HA 0.586 5.043 4.460 -0.005 0.000 0.369 166 C C 1.983 177.027 174.990 0.090 0.000 1.241 166 C CA 0.217 59.284 59.018 0.082 0.000 2.413 166 C CB 0.747 28.560 27.740 0.122 0.000 2.451 166 C HN 1.088 nan 8.230 nan 0.000 0.595 167 G N 1.053 109.918 108.800 0.108 0.000 2.509 167 G HA2 -0.185 3.772 3.960 -0.005 0.000 0.218 167 G HA3 -0.185 3.772 3.960 -0.005 0.000 0.218 167 G C 1.431 176.376 174.900 0.075 0.000 1.124 167 G CA 1.260 46.414 45.100 0.090 0.000 0.776 167 G HN 1.147 nan 8.290 nan 0.000 0.547 168 C N -1.378 117.976 119.300 0.089 0.000 2.500 168 C HA 0.514 4.971 4.460 -0.005 0.000 0.273 168 C C 2.332 177.332 174.990 0.018 0.000 1.428 168 C CA 0.235 59.251 59.018 -0.003 0.000 1.766 168 C CB -0.657 27.018 27.740 -0.109 0.000 1.817 168 C HN 1.098 nan 8.230 nan 0.000 0.543 169 G N 0.307 109.136 108.800 0.049 0.000 2.238 169 G HA2 -0.165 3.792 3.960 -0.005 0.000 0.217 169 G HA3 -0.165 3.792 3.960 -0.005 0.000 0.217 169 G C 0.264 175.189 174.900 0.041 0.000 0.996 169 G CA -0.030 45.095 45.100 0.041 0.000 0.632 169 G HN 0.668 nan 8.290 nan 0.000 0.503 170 R N 0.814 121.346 120.500 0.054 0.000 2.679 170 R HA 0.499 4.835 4.340 -0.005 0.000 0.269 170 R C -0.180 176.147 176.300 0.045 0.000 1.076 170 R CA 0.388 56.518 56.100 0.049 0.000 1.160 170 R CB 0.394 30.733 30.300 0.064 0.000 1.054 170 R HN 0.154 nan 8.270 nan 0.000 0.507 171 T N 0.867 115.438 114.554 0.028 0.000 2.771 171 T HA 0.317 4.664 4.350 -0.005 0.000 0.291 171 T C 0.748 175.452 174.700 0.007 0.000 0.954 171 T CA 0.390 62.502 62.100 0.020 0.000 1.045 171 T CB 1.343 70.219 68.868 0.013 0.000 0.917 171 T HN 0.832 nan 8.240 nan 0.000 0.484 172 G N 2.207 111.012 108.800 0.008 0.000 2.182 172 G HA2 -0.242 3.715 3.960 -0.005 0.000 0.248 172 G HA3 -0.242 3.715 3.960 -0.005 0.000 0.248 172 G C 0.453 175.346 174.900 -0.012 0.000 1.042 172 G CA -0.423 44.672 45.100 -0.008 0.000 0.775 172 G HN 0.873 nan 8.290 nan 0.000 0.501 173 C N -0.454 118.847 119.300 0.001 0.000 2.679 173 C HA 0.275 4.732 4.460 -0.005 0.000 0.417 173 C C 2.494 177.451 174.990 -0.054 0.000 1.302 173 C CA -0.011 58.996 59.018 -0.019 0.000 1.973 173 C CB 0.807 28.540 27.740 -0.013 0.000 2.715 173 C HN 0.488 nan 8.230 nan 0.000 0.628 174 V N 2.439 122.313 119.914 -0.068 0.000 2.250 174 V HA -0.276 3.841 4.120 -0.005 0.000 0.253 174 V C 2.458 178.500 176.094 -0.087 0.000 1.065 174 V CA 2.548 64.808 62.300 -0.067 0.000 1.039 174 V CB -0.833 30.953 31.823 -0.062 0.000 0.647 174 V HN 1.023 nan 8.190 nan 0.000 0.446 175 E N -0.048 120.049 120.200 -0.171 0.000 2.130 175 E HA -0.259 4.088 4.350 -0.005 0.000 0.196 175 E C 2.071 178.623 176.600 -0.079 0.000 0.998 175 E CA 1.422 57.721 56.400 -0.169 0.000 0.806 175 E CB -0.240 29.251 29.700 -0.348 0.000 0.738 175 E HN 0.621 nan 8.360 nan 0.000 0.459 176 A N -0.185 122.601 122.820 -0.058 0.000 2.168 176 A HA -0.002 4.315 4.320 -0.005 0.000 0.215 176 A C 1.806 179.386 177.584 -0.006 0.000 1.152 176 A CA 0.690 52.719 52.037 -0.013 0.000 0.716 176 A CB -0.065 18.938 19.000 0.005 0.000 0.794 176 A HN 0.316 nan 8.150 nan 0.000 0.465 177 I N -2.465 118.098 120.570 -0.013 0.000 3.673 177 I HA 0.121 4.288 4.170 -0.005 0.000 0.281 177 I C 2.417 178.540 176.117 0.010 0.000 1.182 177 I CA 0.847 62.146 61.300 -0.003 0.000 1.391 177 I CB 0.157 38.152 38.000 -0.009 0.000 1.383 177 I HN 0.183 nan 8.210 nan 0.000 0.456 178 A N 0.403 123.229 122.820 0.010 0.000 2.095 178 A HA 0.132 4.449 4.320 -0.005 0.000 0.212 178 A C 1.406 179.016 177.584 0.043 0.000 1.162 178 A CA 0.466 52.532 52.037 0.047 0.000 0.753 178 A CB -0.355 18.679 19.000 0.056 0.000 0.840 178 A HN 0.421 nan 8.150 nan 0.000 0.468 179 S N -1.020 114.684 115.700 0.008 0.000 2.608 179 S HA 0.406 4.872 4.470 -0.005 0.000 0.261 179 S C 1.451 176.058 174.600 0.011 0.000 1.314 179 S CA 0.068 58.265 58.200 -0.005 0.000 0.992 179 S CB 0.863 64.053 63.200 -0.017 0.000 0.935 179 S HN 0.574 nan 8.310 nan 0.000 0.564 180 G N 0.656 109.459 108.800 0.006 0.000 2.440 180 G HA2 -0.206 3.751 3.960 -0.005 0.000 0.218 180 G HA3 -0.206 3.751 3.960 -0.005 0.000 0.218 180 G C 1.563 176.481 174.900 0.029 0.000 1.154 180 G CA 0.588 45.705 45.100 0.028 0.000 0.767 180 G HN 0.769 nan 8.290 nan 0.000 0.552 181 R N -0.107 120.405 120.500 0.020 0.000 2.115 181 R HA 0.035 4.372 4.340 -0.005 0.000 0.226 181 R C 2.903 179.214 176.300 0.020 0.000 1.100 181 R CA 0.896 57.008 56.100 0.021 0.000 0.980 181 R CB -0.421 29.892 30.300 0.023 0.000 0.875 181 R HN 0.360 nan 8.270 nan 0.000 0.445 182 G N 0.959 109.769 108.800 0.016 0.000 2.418 182 G HA2 -0.230 3.727 3.960 -0.005 0.000 0.217 182 G HA3 -0.230 3.727 3.960 -0.005 0.000 0.217 182 G C 1.399 176.308 174.900 0.015 0.000 1.158 182 G CA 0.630 45.738 45.100 0.013 0.000 0.771 182 G HN 0.160 nan 8.290 nan 0.000 0.545 183 I N 1.409 121.992 120.570 0.021 0.000 2.179 183 I HA -0.174 3.993 4.170 -0.005 0.000 0.242 183 I C 3.269 179.393 176.117 0.012 0.000 1.088 183 I CA 1.077 62.386 61.300 0.015 0.000 1.357 183 I CB -0.184 37.830 38.000 0.023 0.000 1.051 183 I HN 0.237 nan 8.210 nan 0.000 0.409 184 A N 0.541 123.373 122.820 0.021 0.000 1.969 184 A HA -0.088 4.229 4.320 -0.005 0.000 0.218 184 A C 2.477 180.070 177.584 0.014 0.000 1.169 184 A CA 1.666 53.715 52.037 0.019 0.000 0.635 184 A CB -0.706 18.309 19.000 0.024 0.000 0.810 184 A HN 0.434 nan 8.150 nan 0.000 0.445 185 A N -0.608 122.220 122.820 0.014 0.000 2.014 185 A HA 0.341 4.658 4.320 -0.005 0.000 0.218 185 A C 2.156 179.745 177.584 0.009 0.000 1.163 185 A CA 1.501 53.546 52.037 0.013 0.000 0.652 185 A CB -0.519 18.490 19.000 0.015 0.000 0.808 185 A HN 0.998 nan 8.150 nan 0.000 0.449 186 A N -0.769 122.056 122.820 0.007 0.000 2.275 186 A HA 0.625 4.942 4.320 -0.005 0.000 0.212 186 A C 1.201 178.786 177.584 0.001 0.000 1.201 186 A CA 0.550 52.589 52.037 0.004 0.000 0.843 186 A CB -0.628 18.374 19.000 0.003 0.000 0.873 186 A HN 0.841 nan 8.150 nan 0.000 0.492 187 A N 0.296 123.117 122.820 0.002 0.000 2.450 187 A HA 0.503 4.819 4.320 -0.005 0.000 0.255 187 A C 0.235 177.820 177.584 0.001 0.000 1.096 187 A CA 0.083 52.120 52.037 -0.000 0.000 0.778 187 A CB 0.062 19.063 19.000 0.002 0.000 1.031 187 A HN 0.612 nan 8.150 nan 0.000 0.494 188 Q N 0.762 120.561 119.800 -0.001 0.000 2.495 188 Q HA 0.652 4.989 4.340 -0.005 0.000 0.283 188 Q C 0.776 176.776 176.000 -0.001 0.000 1.097 188 Q CA -0.341 55.462 55.803 -0.001 0.000 0.836 188 Q CB 1.844 30.581 28.738 -0.002 0.000 1.426 188 Q HN 1.584 nan 8.270 nan 0.000 0.459 189 G N 1.381 110.180 108.800 -0.001 0.000 2.550 189 G HA2 -0.379 3.578 3.960 -0.005 0.000 0.277 189 G HA3 -0.379 3.578 3.960 -0.005 0.000 0.277 189 G C 0.658 175.558 174.900 0.001 0.000 1.190 189 G CA 0.528 45.627 45.100 -0.000 0.000 0.971 189 G HN 0.850 nan 8.290 nan 0.000 0.559 190 E N 0.451 120.652 120.200 0.001 0.000 2.347 190 E HA 0.025 4.372 4.350 -0.005 0.000 0.196 190 E C 2.507 179.109 176.600 0.004 0.000 1.008 190 E CA 1.395 57.797 56.400 0.003 0.000 0.852 190 E CB -0.009 29.693 29.700 0.003 0.000 0.783 190 E HN 0.483 nan 8.360 nan 0.000 0.505 191 L N 1.721 122.945 121.223 0.003 0.000 2.291 191 L HA 0.162 4.499 4.340 -0.005 0.000 0.214 191 L C 1.014 177.887 176.870 0.005 0.000 1.120 191 L CA 0.718 55.560 54.840 0.004 0.000 0.799 191 L CB -0.572 41.487 42.059 -0.000 0.000 0.925 191 L HN 0.119 nan 8.230 nan 0.000 0.446 192 A N -0.621 122.202 122.820 0.004 0.000 2.548 192 A HA 0.408 4.725 4.320 -0.005 0.000 0.247 192 A C 1.478 179.067 177.584 0.008 0.000 1.067 192 A CA 0.620 52.660 52.037 0.006 0.000 0.757 192 A CB -0.811 18.192 19.000 0.004 0.000 0.996 192 A HN 0.903 nan 8.150 nan 0.000 0.504 193 G N 1.013 109.818 108.800 0.010 0.000 2.232 193 G HA2 0.176 4.133 3.960 -0.005 0.000 0.226 193 G HA3 0.176 4.133 3.960 -0.005 0.000 0.226 193 G C 0.587 175.495 174.900 0.014 0.000 0.996 193 G CA 0.258 45.364 45.100 0.011 0.000 0.626 193 G HN 2.178 nan 8.290 nan 0.000 0.509 194 A N 1.028 123.857 122.820 0.015 0.000 2.388 194 A HA 0.571 4.888 4.320 -0.005 0.000 0.257 194 A C 0.594 178.193 177.584 0.025 0.000 1.095 194 A CA 0.672 52.721 52.037 0.020 0.000 0.791 194 A CB 0.167 19.178 19.000 0.020 0.000 1.029 194 A HN 0.905 nan 8.150 nan 0.000 0.489 195 D N 1.249 121.668 120.400 0.031 0.000 2.414 195 D HA 0.416 5.052 4.640 -0.005 0.000 0.251 195 D C 1.075 177.411 176.300 0.060 0.000 1.252 195 D CA 0.105 54.128 54.000 0.038 0.000 0.999 195 D CB 0.557 41.377 40.800 0.033 0.000 1.093 195 D HN 0.407 nan 8.370 nan 0.000 0.515 196 A N -0.308 122.557 122.820 0.076 0.000 1.972 196 A HA -0.191 4.126 4.320 -0.005 0.000 0.219 196 A C 1.997 179.719 177.584 0.230 0.000 1.169 196 A CA 1.826 53.950 52.037 0.145 0.000 0.635 196 A CB -0.837 18.249 19.000 0.144 0.000 0.810 196 A HN 0.648 nan 8.150 nan 0.000 0.446 197 K N -0.730 119.746 120.400 0.128 0.000 2.002 197 K HA -0.131 4.186 4.320 -0.005 0.000 0.209 197 K C 2.043 178.723 176.600 0.134 0.000 1.048 197 K CA 1.927 58.279 56.287 0.108 0.000 0.930 197 K CB -0.353 32.169 32.500 0.037 0.000 0.714 197 K HN 0.435 nan 8.250 nan 0.000 0.438 198 T N 1.491 116.100 114.554 0.091 0.000 2.720 198 T HA -0.140 4.207 4.350 -0.005 0.000 0.268 198 T C 1.839 176.586 174.700 0.078 0.000 1.037 198 T CA 1.631 63.774 62.100 0.072 0.000 1.144 198 T CB -0.218 68.678 68.868 0.046 0.000 0.864 198 T HN 0.185 nan 8.240 nan 0.000 0.444 199 I N -0.023 120.593 120.570 0.077 0.000 2.208 199 I HA -0.141 4.026 4.170 -0.005 0.000 0.245 199 I C 2.027 178.146 176.117 0.004 0.000 1.097 199 I CA 1.389 62.704 61.300 0.024 0.000 1.363 199 I CB -0.381 37.614 38.000 -0.008 0.000 1.051 199 I HN 0.142 nan 8.210 nan 0.000 0.413 200 F N 0.800 120.756 119.950 0.009 0.000 2.171 200 F HA -0.221 4.301 4.527 -0.007 0.000 0.300 200 F C 2.643 178.452 175.800 0.016 0.000 1.090 200 F CA 1.793 59.800 58.000 0.012 0.000 1.293 200 F CB -0.568 38.428 39.000 -0.007 0.000 1.013 200 F HN 0.001 nan 8.300 nan 0.000 0.486 201 T N -0.355 114.313 114.554 0.191 0.000 2.701 201 T HA -0.150 4.197 4.350 -0.005 0.000 0.263 201 T C 2.032 176.776 174.700 0.073 0.000 1.040 201 T CA 1.168 63.336 62.100 0.114 0.000 1.147 201 T CB -0.274 68.642 68.868 0.080 0.000 0.865 201 T HN 0.168 nan 8.240 nan 0.000 0.426 202 R N 1.191 121.723 120.500 0.053 0.000 2.105 202 R HA -0.022 4.315 4.340 -0.005 0.000 0.239 202 R C 2.793 179.106 176.300 0.021 0.000 1.135 202 R CA 1.248 57.366 56.100 0.030 0.000 0.967 202 R CB -0.560 29.752 30.300 0.019 0.000 0.861 202 R HN 0.379 nan 8.270 nan 0.000 0.442 203 A N 0.886 123.712 122.820 0.010 0.000 1.908 203 A HA -0.105 4.212 4.320 -0.005 0.000 0.218 203 A C 2.410 180.013 177.584 0.033 0.000 1.181 203 A CA 1.800 53.838 52.037 0.001 0.000 0.627 203 A CB -1.068 17.894 19.000 -0.063 0.000 0.818 203 A HN 0.469 nan 8.150 nan 0.000 0.445 204 G N -1.155 107.678 108.800 0.055 0.000 2.471 204 G HA2 -0.122 3.835 3.960 -0.005 0.000 0.219 204 G HA3 -0.122 3.835 3.960 -0.005 0.000 0.219 204 G C 1.439 176.365 174.900 0.044 0.000 1.125 204 G CA 0.826 45.963 45.100 0.061 0.000 0.775 204 G HN 0.667 nan 8.290 nan 0.000 0.548 205 Q N -0.671 119.151 119.800 0.037 0.000 2.403 205 Q HA 0.303 4.640 4.340 -0.005 0.000 0.203 205 Q C 1.589 177.602 176.000 0.021 0.000 0.932 205 Q CA 0.330 56.149 55.803 0.027 0.000 0.945 205 Q CB 0.497 29.251 28.738 0.025 0.000 1.045 205 Q HN 0.464 nan 8.270 nan 0.000 0.511 206 G N 1.458 110.272 108.800 0.023 0.000 2.148 206 G HA2 -0.205 3.752 3.960 -0.005 0.000 0.203 206 G HA3 -0.205 3.752 3.960 -0.005 0.000 0.203 206 G C -0.368 174.539 174.900 0.011 0.000 0.993 206 G CA -0.116 44.995 45.100 0.017 0.000 0.661 206 G HN 0.339 nan 8.290 nan 0.000 0.518 207 D N 0.798 121.204 120.400 0.010 0.000 2.363 207 D HA 0.282 4.919 4.640 -0.005 0.000 0.263 207 D C 1.440 177.740 176.300 0.000 0.000 1.258 207 D CA 0.154 54.156 54.000 0.004 0.000 0.907 207 D CB 1.015 41.817 40.800 0.003 0.000 1.107 207 D HN 0.398 nan 8.370 nan 0.000 0.495 208 E N 3.538 123.735 120.200 -0.005 0.000 2.106 208 E HA -0.218 4.129 4.350 -0.005 0.000 0.192 208 E C 1.604 178.195 176.600 -0.016 0.000 0.984 208 E CA 1.365 57.757 56.400 -0.013 0.000 0.806 208 E CB -0.047 29.641 29.700 -0.019 0.000 0.750 208 E HN 0.628 nan 8.360 nan 0.000 0.458 209 Q N -0.357 119.435 119.800 -0.013 0.000 2.046 209 Q HA -0.149 4.188 4.340 -0.005 0.000 0.200 209 Q C 2.122 178.113 176.000 -0.017 0.000 0.975 209 Q CA 1.572 57.366 55.803 -0.014 0.000 0.836 209 Q CB -0.297 28.434 28.738 -0.012 0.000 0.896 209 Q HN 0.409 nan 8.270 nan 0.000 0.428 210 A N 0.738 123.546 122.820 -0.020 0.000 1.908 210 A HA -0.258 4.059 4.320 -0.005 0.000 0.218 210 A C 1.947 179.500 177.584 -0.053 0.000 1.181 210 A CA 1.699 53.710 52.037 -0.043 0.000 0.627 210 A CB -0.598 18.379 19.000 -0.039 0.000 0.818 210 A HN 0.509 nan 8.150 nan 0.000 0.445 211 Q N -1.090 118.707 119.800 -0.005 0.000 2.084 211 Q HA -0.210 4.127 4.340 -0.005 0.000 0.202 211 Q C 2.361 178.453 176.000 0.154 0.000 0.978 211 Q CA 1.452 57.303 55.803 0.081 0.000 0.844 211 Q CB -0.205 28.593 28.738 0.100 0.000 0.898 211 Q HN 0.599 nan 8.270 nan 0.000 0.426 212 Q N 0.518 120.346 119.800 0.046 0.000 2.096 212 Q HA -0.127 4.210 4.340 -0.005 0.000 0.204 212 Q C 2.225 178.255 176.000 0.050 0.000 0.982 212 Q CA 1.185 57.007 55.803 0.030 0.000 0.850 212 Q CB -0.343 28.384 28.738 -0.018 0.000 0.901 212 Q HN 0.440 nan 8.270 nan 0.000 0.422 213 L N -0.219 121.008 121.223 0.008 0.000 2.079 213 L HA -0.187 4.150 4.340 -0.005 0.000 0.210 213 L C 2.338 179.198 176.870 -0.017 0.000 1.081 213 L CA 0.978 55.811 54.840 -0.012 0.000 0.752 213 L CB -0.432 41.604 42.059 -0.039 0.000 0.896 213 L HN 0.168 nan 8.230 nan 0.000 0.433 214 I N -1.674 118.858 120.570 -0.062 0.000 2.406 214 I HA -0.221 3.946 4.170 -0.005 0.000 0.249 214 I C 2.567 178.716 176.117 0.054 0.000 1.122 214 I CA 0.692 61.935 61.300 -0.095 0.000 1.431 214 I CB -0.398 37.362 38.000 -0.400 0.000 1.087 214 I HN 0.255 nan 8.210 nan 0.000 0.424 215 H N 0.575 119.666 119.070 0.035 0.000 2.353 215 H HA -0.161 4.392 4.556 -0.006 0.000 0.300 215 H C 2.353 177.688 175.328 0.012 0.000 1.090 215 H CA 1.592 57.707 56.048 0.111 0.000 1.327 215 H CB -0.017 29.813 29.762 0.115 0.000 1.383 215 H HN 0.257 nan 8.280 nan 0.000 0.508 216 R N 0.537 121.095 120.500 0.096 0.000 2.096 216 R HA -0.119 4.218 4.340 -0.005 0.000 0.235 216 R C 2.682 178.983 176.300 0.003 0.000 1.127 216 R CA 1.410 57.509 56.100 -0.002 0.000 0.968 216 R CB -0.112 30.189 30.300 0.002 0.000 0.861 216 R HN 0.104 nan 8.270 nan 0.000 0.440 217 S N -0.218 115.523 115.700 0.069 0.000 2.368 217 S HA -0.106 4.361 4.470 -0.005 0.000 0.225 217 S C 2.004 176.697 174.600 0.156 0.000 1.030 217 S CA 1.195 59.478 58.200 0.137 0.000 0.999 217 S CB -0.219 63.115 63.200 0.224 0.000 0.844 217 S HN 0.519 nan 8.310 nan 0.000 0.459 218 A N 1.741 124.625 122.820 0.105 0.000 1.898 218 A HA -0.004 4.313 4.320 -0.005 0.000 0.216 218 A C 2.154 179.722 177.584 -0.027 0.000 1.181 218 A CA 1.827 53.806 52.037 -0.096 0.000 0.620 218 A CB -0.761 18.135 19.000 -0.175 0.000 0.819 218 A HN 0.596 nan 8.150 nan 0.000 0.442 219 R N -0.194 120.197 120.500 -0.182 0.000 2.075 219 R HA -0.071 4.266 4.340 -0.005 0.000 0.232 219 R C 2.029 178.217 176.300 -0.186 0.000 1.126 219 R CA 2.530 58.368 56.100 -0.436 0.000 0.963 219 R CB -1.371 28.485 30.300 -0.740 0.000 0.858 219 R HN 0.393 nan 8.270 nan 0.000 0.435 220 T N 1.237 115.725 114.554 -0.111 0.000 2.684 220 T HA -0.145 4.202 4.350 -0.005 0.000 0.267 220 T C 1.600 176.282 174.700 -0.029 0.000 1.036 220 T CA 1.501 63.566 62.100 -0.059 0.000 1.148 220 T CB -0.336 68.515 68.868 -0.029 0.000 0.863 220 T HN 0.139 nan 8.240 nan 0.000 0.436 221 L N 0.948 122.172 121.223 0.002 0.000 2.083 221 L HA 0.045 4.382 4.340 -0.005 0.000 0.209 221 L C 2.615 179.487 176.870 0.003 0.000 1.083 221 L CA 1.534 56.385 54.840 0.018 0.000 0.752 221 L CB -0.761 41.338 42.059 0.067 0.000 0.899 221 L HN 0.242 nan 8.230 nan 0.000 0.433 222 A N -0.638 122.179 122.820 -0.005 0.000 1.902 222 A HA -0.205 4.112 4.320 -0.005 0.000 0.217 222 A C 2.406 179.995 177.584 0.009 0.000 1.181 222 A CA 1.652 53.699 52.037 0.018 0.000 0.623 222 A CB -0.477 18.561 19.000 0.063 0.000 0.818 222 A HN 0.444 nan 8.150 nan 0.000 0.443 223 R N -1.178 119.307 120.500 -0.025 0.000 2.092 223 R HA -0.066 4.271 4.340 -0.005 0.000 0.231 223 R C 2.114 178.400 176.300 -0.024 0.000 1.119 223 R CA 1.251 57.325 56.100 -0.044 0.000 0.970 223 R CB -0.579 29.679 30.300 -0.070 0.000 0.864 223 R HN 0.503 nan 8.270 nan 0.000 0.440 224 L N 1.399 122.615 121.223 -0.012 0.000 2.012 224 L HA -0.156 4.181 4.340 -0.005 0.000 0.210 224 L C 1.983 178.869 176.870 0.027 0.000 1.073 224 L CA 1.702 56.545 54.840 0.004 0.000 0.748 224 L CB -0.351 41.708 42.059 -0.001 0.000 0.891 224 L HN 0.091 nan 8.230 nan 0.000 0.431 225 I N -0.346 120.244 120.570 0.034 0.000 2.226 225 I HA -0.294 3.873 4.170 -0.005 0.000 0.245 225 I C 2.600 178.777 176.117 0.099 0.000 1.100 225 I CA 1.163 62.498 61.300 0.059 0.000 1.374 225 I CB -0.640 37.392 38.000 0.053 0.000 1.057 225 I HN 0.397 nan 8.210 nan 0.000 0.413 226 A N 0.553 123.432 122.820 0.099 0.000 1.908 226 A HA -0.253 4.064 4.320 -0.005 0.000 0.218 226 A C 1.944 179.641 177.584 0.189 0.000 1.181 226 A CA 2.165 54.299 52.037 0.162 0.000 0.627 226 A CB -0.611 18.392 19.000 0.004 0.000 0.818 226 A HN 0.339 nan 8.150 nan 0.000 0.445 227 D N 0.087 120.537 120.400 0.083 0.000 2.097 227 D HA -0.132 4.505 4.640 -0.005 0.000 0.195 227 D C 1.829 178.194 176.300 0.110 0.000 0.989 227 D CA 1.330 55.382 54.000 0.086 0.000 0.827 227 D CB -0.409 40.414 40.800 0.038 0.000 0.966 227 D HN 0.526 nan 8.370 nan 0.000 0.456 228 I N 0.437 121.061 120.570 0.091 0.000 2.286 228 I HA -0.255 3.912 4.170 -0.005 0.000 0.248 228 I C 2.242 178.414 176.117 0.093 0.000 1.115 228 I CA 0.857 62.206 61.300 0.082 0.000 1.392 228 I CB -0.108 37.932 38.000 0.068 0.000 1.065 228 I HN -0.076 nan 8.210 nan 0.000 0.418 229 K N 1.785 122.258 120.400 0.121 0.000 2.057 229 K HA -0.116 4.201 4.320 -0.005 0.000 0.207 229 K C 2.042 178.695 176.600 0.087 0.000 1.049 229 K CA 1.824 58.176 56.287 0.109 0.000 0.931 229 K CB -0.458 32.128 32.500 0.143 0.000 0.714 229 K HN 0.262 nan 8.250 nan 0.000 0.440 230 A N -0.529 122.387 122.820 0.159 0.000 1.933 230 A HA -0.116 4.201 4.320 -0.005 0.000 0.218 230 A C 2.201 179.831 177.584 0.076 0.000 1.175 230 A CA 2.186 54.300 52.037 0.129 0.000 0.628 230 A CB -0.880 18.301 19.000 0.301 0.000 0.814 230 A HN 0.445 nan 8.150 nan 0.000 0.444 231 T N -0.810 113.792 114.554 0.080 0.000 2.852 231 T HA -0.046 4.300 4.350 -0.005 0.000 0.256 231 T C 2.098 176.824 174.700 0.043 0.000 1.038 231 T CA 1.917 64.051 62.100 0.058 0.000 1.141 231 T CB -0.266 68.637 68.868 0.059 0.000 0.869 231 T HN 0.761 nan 8.240 nan 0.000 0.439 232 T N -1.560 113.022 114.554 0.046 0.000 3.015 232 T HA 0.145 4.492 4.350 -0.005 0.000 0.250 232 T C 0.729 175.448 174.700 0.032 0.000 1.057 232 T CA 0.713 62.836 62.100 0.039 0.000 1.066 232 T CB -0.079 68.817 68.868 0.047 0.000 0.959 232 T HN 0.179 nan 8.240 nan 0.000 0.488 233 D N 1.156 121.574 120.400 0.029 0.000 2.870 233 D HA -0.167 4.470 4.640 -0.005 0.000 0.228 233 D C 0.276 176.597 176.300 0.034 0.000 1.147 233 D CA 0.614 54.626 54.000 0.019 0.000 0.757 233 D CB -2.329 38.474 40.800 0.005 0.000 1.091 233 D HN 0.948 nan 8.370 nan 0.000 0.429 234 C N -1.256 118.073 119.300 0.049 0.000 2.634 234 C HA 0.209 4.666 4.460 -0.005 0.000 0.417 234 C C 2.026 177.054 174.990 0.065 0.000 1.334 234 C CA -0.312 58.744 59.018 0.064 0.000 1.829 234 C CB 0.447 28.233 27.740 0.076 0.000 2.665 234 C HN 0.414 nan 8.230 nan 0.000 0.614 235 Q N 0.997 120.842 119.800 0.075 0.000 2.269 235 Q HA 0.130 4.467 4.340 -0.005 0.000 0.201 235 Q C 0.853 176.895 176.000 0.070 0.000 0.946 235 Q CA 1.121 56.965 55.803 0.067 0.000 0.877 235 Q CB 0.198 28.979 28.738 0.071 0.000 0.963 235 Q HN 1.005 nan 8.270 nan 0.000 0.472 236 C N -3.656 115.696 119.300 0.086 0.000 3.285 236 C HA 0.772 5.229 4.460 -0.005 0.000 0.325 236 C C -0.777 174.273 174.990 0.099 0.000 1.304 236 C CA -1.279 57.789 59.018 0.083 0.000 1.319 236 C CB 1.017 28.801 27.740 0.073 0.000 1.640 236 C HN -0.101 nan 8.230 nan 0.000 0.477 237 V N 2.315 122.282 119.914 0.087 0.000 2.409 237 V HA 0.570 4.686 4.120 -0.005 0.000 0.291 237 V C -0.132 176.021 176.094 0.097 0.000 1.020 237 V CA -0.312 62.043 62.300 0.092 0.000 0.848 237 V CB 1.480 33.342 31.823 0.064 0.000 0.990 237 V HN 0.849 nan 8.190 nan 0.000 0.430 238 V N 5.873 125.880 119.914 0.155 0.000 2.407 238 V HA 0.434 4.551 4.120 -0.005 0.000 0.278 238 V C -0.053 176.106 176.094 0.108 0.000 1.037 238 V CA -0.456 61.965 62.300 0.202 0.000 0.900 238 V CB 1.692 33.727 31.823 0.355 0.000 0.983 238 V HN 0.606 nan 8.190 nan 0.000 0.459 239 V N 4.689 124.633 119.914 0.051 0.000 2.409 239 V HA 0.839 4.956 4.120 -0.005 0.000 0.291 239 V C 0.637 176.723 176.094 -0.012 0.000 1.020 239 V CA 0.063 62.321 62.300 -0.070 0.000 0.848 239 V CB 1.243 33.066 31.823 0.000 0.000 0.990 239 V HN 0.986 nan 8.190 nan 0.000 0.430 240 G N 2.343 111.072 108.800 -0.119 0.000 3.251 240 G HA2 0.855 4.811 3.960 -0.005 0.000 0.248 240 G HA3 0.855 4.811 3.960 -0.005 0.000 0.248 240 G C -0.009 174.870 174.900 -0.035 0.000 1.320 240 G CA -0.417 44.712 45.100 0.048 0.000 0.982 240 G HN 1.544 nan 8.290 nan 0.000 0.575 241 G N -1.677 107.128 108.800 0.008 0.000 2.712 241 G HA2 0.206 4.163 3.960 -0.005 0.000 0.686 241 G HA3 0.206 4.163 3.960 -0.005 0.000 0.686 241 G C 1.100 175.937 174.900 -0.105 0.000 1.321 241 G CA 0.571 45.647 45.100 -0.041 0.000 0.813 241 G HN 1.914 nan 8.290 nan 0.000 0.599 242 S N -0.824 114.808 115.700 -0.112 0.000 2.383 242 S HA -0.127 4.340 4.470 -0.005 0.000 0.229 242 S C 2.318 176.742 174.600 -0.293 0.000 1.030 242 S CA 2.394 60.496 58.200 -0.163 0.000 1.002 242 S CB -0.244 62.887 63.200 -0.115 0.000 0.829 242 S HN 1.439 nan 8.310 nan 0.000 0.467 243 V N 2.189 121.916 119.914 -0.313 0.000 2.346 243 V HA 0.065 4.182 4.120 -0.005 0.000 0.244 243 V C 2.936 178.653 176.094 -0.629 0.000 1.037 243 V CA 1.633 63.622 62.300 -0.517 0.000 1.029 243 V CB -1.605 30.002 31.823 -0.360 0.000 0.663 243 V HN 0.635 nan 8.190 nan 0.000 0.454 244 G N -0.284 108.301 108.800 -0.357 0.000 2.432 244 G HA2 -0.161 3.796 3.960 -0.005 0.000 0.219 244 G HA3 -0.161 3.796 3.960 -0.005 0.000 0.219 244 G C 1.432 176.325 174.900 -0.012 0.000 1.135 244 G CA 0.581 45.608 45.100 -0.123 0.000 0.767 244 G HN 0.492 nan 8.290 nan 0.000 0.550 245 L N 0.723 121.881 121.223 -0.108 0.000 2.592 245 L HA 0.358 4.695 4.340 -0.005 0.000 0.227 245 L C 1.688 178.485 176.870 -0.121 0.000 1.127 245 L CA -0.484 54.310 54.840 -0.077 0.000 0.884 245 L CB -0.047 41.959 42.059 -0.089 0.000 1.065 245 L HN 0.191 nan 8.230 nan 0.000 0.457 246 A N 0.709 123.384 122.820 -0.240 0.000 2.483 246 A HA 0.001 4.318 4.320 -0.005 0.000 0.238 246 A C 0.424 177.958 177.584 -0.083 0.000 1.070 246 A CA -0.141 51.700 52.037 -0.328 0.000 0.770 246 A CB 0.030 18.478 19.000 -0.920 0.000 1.008 246 A HN 0.318 nan 8.150 nan 0.000 0.497 247 E N 0.492 120.661 120.200 -0.051 0.000 2.493 247 E HA 0.308 4.655 4.350 -0.005 0.000 0.255 247 E C 1.347 178.011 176.600 0.107 0.000 0.999 247 E CA 1.250 57.668 56.400 0.029 0.000 0.934 247 E CB -0.061 29.653 29.700 0.024 0.000 0.940 247 E HN 1.318 nan 8.360 nan 0.000 0.473 248 G N 3.669 112.521 108.800 0.086 0.000 2.225 248 G HA2 -0.398 3.559 3.960 -0.005 0.000 0.254 248 G HA3 -0.398 3.559 3.960 -0.005 0.000 0.254 248 G C 0.555 175.515 174.900 0.101 0.000 0.988 248 G CA 0.443 45.590 45.100 0.078 0.000 0.625 248 G HN 0.693 nan 8.290 nan 0.000 0.527 249 Y N 0.750 121.084 120.300 0.055 0.000 2.133 249 Y HA 0.180 4.726 4.550 -0.006 0.000 0.287 249 Y C 2.661 178.573 175.900 0.020 0.000 1.134 249 Y CA 2.402 60.549 58.100 0.079 0.000 1.133 249 Y CB -0.345 38.193 38.460 0.129 0.000 0.987 249 Y HN 0.316 nan 8.280 nan 0.000 0.502 250 L N 0.526 121.780 121.223 0.052 0.000 2.046 250 L HA -0.091 4.246 4.340 -0.005 0.000 0.208 250 L C 2.433 179.238 176.870 -0.108 0.000 1.077 250 L CA 2.087 56.902 54.840 -0.042 0.000 0.747 250 L CB -1.292 40.785 42.059 0.030 0.000 0.896 250 L HN 0.281 nan 8.230 nan 0.000 0.432 251 A N -0.946 121.824 122.820 -0.084 0.000 1.933 251 A HA -0.200 4.117 4.320 -0.005 0.000 0.218 251 A C 2.218 179.696 177.584 -0.178 0.000 1.175 251 A CA 1.882 53.855 52.037 -0.106 0.000 0.628 251 A CB -0.884 18.071 19.000 -0.075 0.000 0.814 251 A HN 0.440 nan 8.150 nan 0.000 0.444 252 L N -0.241 120.845 121.223 -0.228 0.000 2.056 252 L HA -0.086 4.251 4.340 -0.005 0.000 0.207 252 L C 2.472 179.142 176.870 -0.333 0.000 1.078 252 L CA 1.685 56.317 54.840 -0.347 0.000 0.749 252 L CB -0.522 41.322 42.059 -0.357 0.000 0.901 252 L HN 0.170 nan 8.230 nan 0.000 0.433 253 V N -0.379 119.363 119.914 -0.288 0.000 2.287 253 V HA -0.335 3.782 4.120 -0.005 0.000 0.248 253 V C 2.563 178.603 176.094 -0.090 0.000 1.053 253 V CA 2.064 64.267 62.300 -0.161 0.000 1.027 253 V CB -0.626 31.056 31.823 -0.234 0.000 0.646 253 V HN 0.555 nan 8.190 nan 0.000 0.447 254 E N -0.187 119.938 120.200 -0.125 0.000 2.085 254 E HA -0.238 4.109 4.350 -0.005 0.000 0.194 254 E C 2.245 178.763 176.600 -0.136 0.000 0.994 254 E CA 1.930 58.265 56.400 -0.109 0.000 0.801 254 E CB -0.122 29.516 29.700 -0.103 0.000 0.743 254 E HN 0.657 nan 8.360 nan 0.000 0.453 255 T N -0.040 114.395 114.554 -0.198 0.000 2.708 255 T HA -0.174 4.173 4.350 -0.005 0.000 0.266 255 T C 1.438 176.029 174.700 -0.182 0.000 1.037 255 T CA 1.414 63.370 62.100 -0.240 0.000 1.146 255 T CB -0.411 68.231 68.868 -0.375 0.000 0.865 255 T HN 0.254 nan 8.240 nan 0.000 0.435 256 Y N 0.828 121.086 120.300 -0.070 0.000 2.200 256 Y HA 0.067 4.616 4.550 -0.001 0.000 0.290 256 Y C 2.174 178.050 175.900 -0.039 0.000 1.137 256 Y CA -0.167 57.904 58.100 -0.048 0.000 1.163 256 Y CB -0.954 37.471 38.460 -0.057 0.000 0.988 256 Y HN 0.098 nan 8.280 nan 0.000 0.518 257 L N 0.285 121.567 121.223 0.097 0.000 2.083 257 L HA -0.115 4.222 4.340 -0.005 0.000 0.209 257 L C 2.288 179.166 176.870 0.013 0.000 1.083 257 L CA 1.959 56.837 54.840 0.063 0.000 0.752 257 L CB -1.062 41.014 42.059 0.029 0.000 0.899 257 L HN 0.120 nan 8.230 nan 0.000 0.433 258 A N -1.333 121.410 122.820 -0.129 0.000 2.070 258 A HA -0.221 4.096 4.320 -0.005 0.000 0.220 258 A C 2.132 179.736 177.584 0.032 0.000 1.159 258 A CA 1.567 53.441 52.037 -0.273 0.000 0.656 258 A CB -0.506 18.358 19.000 -0.227 0.000 0.800 258 A HN 0.690 nan 8.150 nan 0.000 0.453 259 Q N -0.046 119.809 119.800 0.091 0.000 2.378 259 Q HA -0.017 4.320 4.340 -0.005 0.000 0.205 259 Q C 0.070 176.165 176.000 0.158 0.000 0.954 259 Q CA 0.293 56.170 55.803 0.124 0.000 0.901 259 Q CB 0.106 28.914 28.738 0.117 0.000 0.981 259 Q HN 0.602 nan 8.270 nan 0.000 0.483 260 E N 1.307 121.634 120.200 0.211 0.000 2.392 260 E HA 0.152 4.498 4.350 -0.005 0.000 0.256 260 E C -2.273 174.469 176.600 0.236 0.000 1.145 260 E CA -2.020 54.485 56.400 0.174 0.000 0.929 260 E CB -0.261 29.524 29.700 0.142 0.000 0.998 260 E HN -0.023 nan 8.360 nan 0.000 0.442 261 P HA -0.021 nan 4.420 nan 0.000 0.268 261 P C 0.251 177.453 177.300 -0.164 0.000 1.208 261 P CA 0.243 63.406 63.100 0.106 0.000 0.777 261 P CB 0.463 32.305 31.700 0.236 0.000 0.875 262 A N 2.890 125.489 122.820 -0.367 0.000 1.948 262 A HA -0.219 4.098 4.320 -0.005 0.000 0.220 262 A C 2.115 179.412 177.584 -0.479 0.000 1.177 262 A CA 2.268 53.897 52.037 -0.680 0.000 0.636 262 A CB -1.696 17.153 19.000 -0.252 0.000 0.815 262 A HN 0.572 nan 8.150 nan 0.000 0.449 263 A N -1.548 121.074 122.820 -0.330 0.000 2.070 263 A HA 0.066 4.383 4.320 -0.005 0.000 0.220 263 A C 1.657 178.958 177.584 -0.473 0.000 1.159 263 A CA 1.262 53.053 52.037 -0.409 0.000 0.656 263 A CB -0.665 18.016 19.000 -0.533 0.000 0.800 263 A HN 0.507 nan 8.150 nan 0.000 0.453 264 F N -0.455 119.430 119.950 -0.109 0.000 2.776 264 F HA 0.140 4.663 4.527 -0.006 0.000 0.300 264 F C 1.017 176.885 175.800 0.112 0.000 1.116 264 F CA -0.176 57.825 58.000 0.003 0.000 1.375 264 F CB -0.351 38.663 39.000 0.023 0.000 1.109 264 F HN 0.258 nan 8.300 nan 0.000 0.585 265 H N -0.193 118.956 119.070 0.131 0.000 2.732 265 H HA 0.426 4.980 4.556 -0.003 0.000 0.351 265 H C -0.390 174.971 175.328 0.054 0.000 1.090 265 H CA -0.464 55.636 56.048 0.086 0.000 1.431 265 H CB 1.633 31.430 29.762 0.059 0.000 1.447 265 H HN -0.066 nan 8.280 nan 0.000 0.582 266 V N 3.149 123.168 119.914 0.175 0.000 3.048 266 V HA 0.064 4.181 4.120 -0.005 0.000 0.303 266 V C -1.181 174.954 176.094 0.069 0.000 1.214 266 V CA -0.984 61.379 62.300 0.105 0.000 0.984 266 V CB 2.374 34.254 31.823 0.095 0.000 1.054 266 V HN 0.802 nan 8.190 nan 0.000 0.430 267 D N 5.013 125.446 120.400 0.054 0.000 2.425 267 D HA 0.325 4.962 4.640 -0.005 0.000 0.247 267 D C -0.287 176.034 176.300 0.035 0.000 1.147 267 D CA 0.581 54.602 54.000 0.034 0.000 0.879 267 D CB 1.013 41.831 40.800 0.030 0.000 1.179 267 D HN 0.435 nan 8.370 nan 0.000 0.456 268 L N 2.871 124.107 121.223 0.020 0.000 2.307 268 L HA 0.502 4.839 4.340 -0.005 0.000 0.284 268 L C -0.135 176.749 176.870 0.022 0.000 1.023 268 L CA -0.779 54.075 54.840 0.023 0.000 0.810 268 L CB 0.923 42.985 42.059 0.006 0.000 1.231 268 L HN 0.084 nan 8.230 nan 0.000 0.423 269 L N 2.289 123.535 121.223 0.039 0.000 2.381 269 L HA 0.713 5.050 4.340 -0.005 0.000 0.268 269 L C 0.162 177.063 176.870 0.053 0.000 0.997 269 L CA -0.673 54.191 54.840 0.039 0.000 0.818 269 L CB 1.986 44.072 42.059 0.044 0.000 1.310 269 L HN 0.670 nan 8.230 nan 0.000 0.416 270 A N 1.682 124.526 122.820 0.039 0.000 2.445 270 A HA 0.652 4.969 4.320 -0.005 0.000 0.242 270 A C 0.497 178.123 177.584 0.071 0.000 1.075 270 A CA 0.004 52.068 52.037 0.044 0.000 0.777 270 A CB 0.413 19.422 19.000 0.014 0.000 1.013 270 A HN 0.843 nan 8.150 nan 0.000 0.493 271 A N 0.474 123.358 122.820 0.107 0.000 2.511 271 A HA 0.277 4.594 4.320 -0.005 0.000 0.242 271 A C 0.888 178.496 177.584 0.039 0.000 1.069 271 A CA 0.651 52.784 52.037 0.160 0.000 0.763 271 A CB -0.371 18.785 19.000 0.260 0.000 1.001 271 A HN 1.194 nan 8.150 nan 0.000 0.498 272 H N 1.438 120.429 119.070 -0.132 0.000 2.428 272 H HA 0.024 4.577 4.556 -0.006 0.000 0.296 272 H C -0.592 174.468 175.328 -0.448 0.000 1.062 272 H CA 1.737 57.570 56.048 -0.358 0.000 1.350 272 H CB -0.043 29.372 29.762 -0.578 0.000 1.403 272 H HN 0.666 nan 8.280 nan 0.000 0.533 273 Y N 0.096 120.409 120.300 0.022 0.000 2.331 273 Y HA 0.288 4.836 4.550 -0.003 0.000 0.338 273 Y C 1.384 177.243 175.900 -0.067 0.000 0.976 273 Y CA -0.679 57.399 58.100 -0.037 0.000 1.137 273 Y CB 1.184 39.653 38.460 0.015 0.000 1.172 273 Y HN 0.009 nan 8.280 nan 0.000 0.478 274 R N 1.029 121.519 120.500 -0.017 0.000 2.140 274 R HA 0.076 4.413 4.340 -0.005 0.000 0.213 274 R C -0.324 175.727 176.300 -0.415 0.000 1.059 274 R CA 0.764 56.721 56.100 -0.238 0.000 1.000 274 R CB 0.372 30.461 30.300 -0.352 0.000 0.910 274 R HN 0.644 nan 8.270 nan 0.000 0.455 275 H N -0.532 118.589 119.070 0.085 0.000 2.865 275 H HA 0.177 4.731 4.556 -0.005 0.000 0.372 275 H C -0.524 174.828 175.328 0.040 0.000 1.173 275 H CA -0.695 55.385 56.048 0.054 0.000 1.147 275 H CB 1.784 31.564 29.762 0.030 0.000 1.805 275 H HN 0.069 nan 8.280 nan 0.000 0.553 276 D N 0.114 120.599 120.400 0.143 0.000 3.012 276 D HA -0.163 4.474 4.640 -0.005 0.000 0.222 276 D C 1.201 177.458 176.300 -0.071 0.000 1.167 276 D CA 0.966 54.986 54.000 0.032 0.000 0.854 276 D CB -1.225 39.588 40.800 0.021 0.000 1.107 276 D HN 0.717 nan 8.370 nan 0.000 0.421 277 A N 0.050 122.832 122.820 -0.063 0.000 2.014 277 A HA 0.224 4.540 4.320 -0.005 0.000 0.218 277 A C 2.414 179.921 177.584 -0.129 0.000 1.163 277 A CA 1.976 53.907 52.037 -0.177 0.000 0.652 277 A CB -0.394 18.569 19.000 -0.063 0.000 0.808 277 A HN 0.400 nan 8.150 nan 0.000 0.449 278 G N 0.151 108.923 108.800 -0.048 0.000 2.404 278 G HA2 -0.151 3.806 3.960 -0.005 0.000 0.215 278 G HA3 -0.151 3.806 3.960 -0.005 0.000 0.215 278 G C 1.537 176.424 174.900 -0.023 0.000 1.174 278 G CA 1.022 46.111 45.100 -0.017 0.000 0.780 278 G HN 0.420 nan 8.290 nan 0.000 0.537 279 L N -0.096 121.108 121.223 -0.031 0.000 2.012 279 L HA -0.064 4.273 4.340 -0.005 0.000 0.210 279 L C 2.947 179.790 176.870 -0.046 0.000 1.073 279 L CA 0.744 55.567 54.840 -0.028 0.000 0.748 279 L CB -0.479 41.564 42.059 -0.027 0.000 0.891 279 L HN 0.176 nan 8.230 nan 0.000 0.431 280 L N -0.558 120.601 121.223 -0.107 0.000 2.017 280 L HA -0.151 4.186 4.340 -0.005 0.000 0.208 280 L C 2.696 179.528 176.870 -0.063 0.000 1.073 280 L CA 1.531 56.285 54.840 -0.143 0.000 0.745 280 L CB -1.178 40.667 42.059 -0.356 0.000 0.894 280 L HN 0.327 nan 8.230 nan 0.000 0.432 281 G N -0.633 108.139 108.800 -0.046 0.000 2.418 281 G HA2 -0.248 3.709 3.960 -0.005 0.000 0.217 281 G HA3 -0.248 3.709 3.960 -0.005 0.000 0.217 281 G C 1.764 176.739 174.900 0.126 0.000 1.158 281 G CA 0.826 45.979 45.100 0.088 0.000 0.771 281 G HN 0.471 nan 8.290 nan 0.000 0.545 282 A N 1.245 124.096 122.820 0.052 0.000 1.877 282 A HA 0.232 4.549 4.320 -0.005 0.000 0.216 282 A C 2.833 180.440 177.584 0.039 0.000 1.186 282 A CA 2.405 54.463 52.037 0.035 0.000 0.620 282 A CB -0.873 18.139 19.000 0.019 0.000 0.822 282 A HN 0.827 nan 8.150 nan 0.000 0.443 283 A N -0.535 122.307 122.820 0.036 0.000 1.933 283 A HA -0.007 4.310 4.320 -0.005 0.000 0.218 283 A C 2.166 179.792 177.584 0.070 0.000 1.175 283 A CA 1.446 53.506 52.037 0.038 0.000 0.628 283 A CB -0.557 18.456 19.000 0.021 0.000 0.814 283 A HN 0.470 nan 8.150 nan 0.000 0.444 284 L N -0.923 120.371 121.223 0.118 0.000 2.093 284 L HA -0.131 4.206 4.340 -0.005 0.000 0.208 284 L C 2.436 179.450 176.870 0.240 0.000 1.085 284 L CA 0.887 55.854 54.840 0.212 0.000 0.755 284 L CB -0.346 41.892 42.059 0.298 0.000 0.904 284 L HN 0.364 nan 8.230 nan 0.000 0.435 285 L N -0.866 120.440 121.223 0.138 0.000 2.217 285 L HA -0.094 4.243 4.340 -0.005 0.000 0.211 285 L C 2.709 179.556 176.870 -0.037 0.000 1.107 285 L CA 0.791 55.592 54.840 -0.065 0.000 0.783 285 L CB -0.504 41.450 42.059 -0.176 0.000 0.919 285 L HN 0.196 nan 8.230 nan 0.000 0.442 286 A N -0.654 122.170 122.820 0.006 0.000 2.014 286 A HA -0.195 4.122 4.320 -0.005 0.000 0.218 286 A C 2.191 179.786 177.584 0.017 0.000 1.163 286 A CA 1.086 53.125 52.037 0.004 0.000 0.652 286 A CB -0.277 18.730 19.000 0.013 0.000 0.808 286 A HN 0.450 nan 8.150 nan 0.000 0.449 287 Q N -0.581 119.245 119.800 0.043 0.000 2.119 287 Q HA -0.074 4.263 4.340 -0.005 0.000 0.201 287 Q C 1.355 177.382 176.000 0.045 0.000 0.972 287 Q CA 0.916 56.750 55.803 0.051 0.000 0.847 287 Q CB -0.271 28.513 28.738 0.078 0.000 0.903 287 Q HN 0.614 nan 8.270 nan 0.000 0.433 288 G N 0.702 109.528 108.800 0.042 0.000 3.717 288 G HA2 0.212 4.169 3.960 -0.005 0.000 0.258 288 G HA3 0.212 4.169 3.960 -0.005 0.000 0.258 288 G C -0.543 174.350 174.900 -0.012 0.000 1.088 288 G CA -0.085 45.029 45.100 0.023 0.000 1.737 288 G HN 0.010 nan 8.290 nan 0.000 0.648 289 E N 0.000 120.197 120.200 -0.005 0.000 2.725 289 E HA 0.000 4.347 4.350 -0.005 0.000 0.291 289 E CA 0.000 56.392 56.400 -0.014 0.000 0.976 289 E CB 0.000 29.689 29.700 -0.018 0.000 0.812 289 E HN 0.000 nan 8.360 nan 0.000 0.440