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 2qp1_1_L DATA FIRST_RESID 2 DATA SEQUENCE RLNTLSPAEG SKKAGKRLGR GIGSGLGKTG GRGHKGQKSR SGGGVRRGFE DATA SEQUENCE GGQMPLYRRL PKFGFTSRKA AITAEIRLSD LAKVEGGVVD LNTLKAANII DATA SEQUENCE GIQIEFAKVI LAGEVTTPVT VRGLRVTKGA RAAIEAAGGK IEE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.300 176.300 -0.000 0.000 0.893 2 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 2 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 3 L N 1.484 122.707 121.223 -0.000 0.000 2.371 3 L HA -0.028 4.312 4.340 -0.000 0.000 0.234 3 L C 1.165 178.035 176.870 -0.001 0.000 1.230 3 L CA 1.752 56.592 54.840 -0.001 0.000 0.825 3 L CB -0.028 42.031 42.059 -0.001 0.000 1.157 3 L HN 0.481 nan 8.230 nan 0.000 0.565 4 N N -1.739 116.961 118.700 -0.001 0.000 3.078 4 N HA -0.390 4.350 4.740 -0.000 0.000 0.221 4 N C 1.276 176.786 175.510 -0.001 0.000 0.163 4 N CA 1.616 54.666 53.050 -0.001 0.000 3.866 4 N CB -1.250 37.237 38.487 -0.000 0.000 1.005 4 N HN 0.900 nan 8.380 nan 0.000 0.246 5 T N 1.707 116.260 114.554 -0.000 0.000 2.701 5 T HA -0.233 4.117 4.350 -0.000 0.000 0.265 5 T C 1.064 175.764 174.700 -0.001 0.000 1.032 5 T CA 1.920 64.020 62.100 -0.000 0.000 1.158 5 T CB -1.214 67.654 68.868 -0.000 0.000 0.854 5 T HN 0.526 nan 8.240 nan 0.000 0.463 6 L N 0.740 121.963 121.223 -0.001 0.000 2.360 6 L HA 0.654 4.994 4.340 -0.000 0.000 0.276 6 L C -0.573 176.297 176.870 -0.001 0.000 1.121 6 L CA -0.778 54.062 54.840 -0.001 0.000 0.845 6 L CB 0.712 42.771 42.059 -0.001 0.000 1.143 6 L HN 0.041 nan 8.230 nan 0.000 0.452 7 S N 2.269 117.969 115.700 -0.001 0.000 2.638 7 S HA 0.736 5.206 4.470 -0.000 0.000 0.302 7 S C -2.130 172.470 174.600 -0.001 0.000 1.096 7 S CA -0.942 57.258 58.200 -0.001 0.000 0.953 7 S CB 1.504 64.704 63.200 -0.001 0.000 1.107 7 S HN 0.654 nan 8.310 nan 0.000 0.503 8 P HA 0.423 nan 4.420 nan 0.000 0.271 8 P C -0.188 177.112 177.300 -0.001 0.000 1.244 8 P CA -0.421 62.678 63.100 -0.001 0.000 0.793 8 P CB 0.082 31.781 31.700 -0.001 0.000 0.984 9 A N 0.564 123.383 122.820 -0.001 0.000 2.261 9 A HA 0.172 4.492 4.320 -0.000 0.000 0.275 9 A C 0.262 177.846 177.584 -0.001 0.000 1.246 9 A CA 0.192 52.229 52.037 -0.001 0.000 0.810 9 A CB -0.305 18.695 19.000 -0.001 0.000 1.168 9 A HN 0.521 nan 8.150 nan 0.000 0.506 10 E N -1.173 119.026 120.200 -0.001 0.000 2.070 10 E HA 0.481 4.831 4.350 -0.000 0.000 0.261 10 E C 0.384 176.984 176.600 -0.001 0.000 0.926 10 E CA 0.643 57.042 56.400 -0.001 0.000 0.760 10 E CB 0.139 29.838 29.700 -0.001 0.000 1.133 10 E HN 1.206 nan 8.360 nan 0.000 0.420 11 G N 2.221 111.021 108.800 -0.001 0.000 2.551 11 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.186 11 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.186 11 G C 1.366 176.265 174.900 -0.001 0.000 1.002 11 G CA 0.188 45.287 45.100 -0.001 0.000 0.723 11 G HN 0.402 nan 8.290 nan 0.000 0.481 12 S N 0.772 116.472 115.700 -0.001 0.000 2.359 12 S HA -0.018 4.452 4.470 -0.000 0.000 0.222 12 S C 1.052 175.651 174.600 -0.001 0.000 1.038 12 S CA 1.291 59.491 58.200 -0.001 0.000 1.051 12 S CB -0.118 63.081 63.200 -0.001 0.000 0.944 12 S HN 0.460 nan 8.310 nan 0.000 0.433 13 K N 2.023 122.422 120.400 -0.001 0.000 2.276 13 K HA 0.294 4.614 4.320 -0.000 0.000 0.285 13 K C -0.048 176.551 176.600 -0.001 0.000 1.062 13 K CA -0.109 56.177 56.287 -0.001 0.000 0.918 13 K CB 0.879 33.378 32.500 -0.001 0.000 1.055 13 K HN 0.019 nan 8.250 nan 0.000 0.477 14 K N 1.703 122.102 120.400 -0.002 0.000 2.537 14 K HA 0.189 4.509 4.320 -0.000 0.000 0.206 14 K C 0.728 177.327 176.600 -0.002 0.000 1.041 14 K CA 0.030 56.316 56.287 -0.002 0.000 1.090 14 K CB 0.211 32.709 32.500 -0.002 0.000 0.833 14 K HN 0.698 nan 8.250 nan 0.000 0.493 15 A N 0.824 123.643 122.820 -0.002 0.000 4.725 15 A HA -0.227 4.093 4.320 -0.000 0.000 0.343 15 A C 0.880 178.463 177.584 -0.002 0.000 1.760 15 A CA 1.779 53.815 52.037 -0.002 0.000 0.747 15 A CB -1.780 17.218 19.000 -0.002 0.000 1.450 15 A HN 0.820 nan 8.150 nan 0.000 0.454 16 G N -1.991 106.808 108.800 -0.003 0.000 2.339 16 G HA2 0.549 4.509 3.960 -0.000 0.000 0.381 16 G HA3 0.549 4.509 3.960 -0.000 0.000 0.381 16 G C -0.421 174.477 174.900 -0.003 0.000 1.400 16 G CA 0.541 45.639 45.100 -0.003 0.000 1.002 16 G HN 1.884 nan 8.290 nan 0.000 0.633 17 K N -0.615 119.782 120.400 -0.004 0.000 2.159 17 K HA 0.596 4.916 4.320 -0.000 0.000 0.242 17 K C 0.559 177.156 176.600 -0.005 0.000 1.043 17 K CA -0.082 56.202 56.287 -0.005 0.000 0.856 17 K CB 0.833 33.330 32.500 -0.005 0.000 1.072 17 K HN 0.504 nan 8.250 nan 0.000 0.514 18 R N -0.751 119.746 120.500 -0.006 0.000 4.528 18 R HA 0.206 4.546 4.340 -0.000 0.000 0.121 18 R C -0.447 175.849 176.300 -0.006 0.000 0.727 18 R CA 0.020 56.117 56.100 -0.005 0.000 0.977 18 R CB -0.671 29.626 30.300 -0.005 0.000 1.506 18 R HN 0.654 nan 8.270 nan 0.000 0.428 19 L N 0.340 121.559 121.223 -0.008 0.000 0.809 19 L HA -0.167 4.173 4.340 -0.000 0.000 0.364 19 L C 0.560 177.425 176.870 -0.009 0.000 1.004 19 L CA 1.015 55.849 54.840 -0.010 0.000 1.222 19 L CB -1.194 40.858 42.059 -0.011 0.000 0.271 19 L HN 0.705 nan 8.230 nan 0.000 0.176 20 G N 1.030 109.824 108.800 -0.010 0.000 2.198 20 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.257 20 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.257 20 G C 0.174 175.072 174.900 -0.005 0.000 1.042 20 G CA 0.221 45.317 45.100 -0.007 0.000 0.791 20 G HN 0.648 nan 8.290 nan 0.000 0.502 21 R N 0.061 120.557 120.500 -0.006 0.000 2.681 21 R HA 0.550 4.890 4.340 -0.000 0.000 0.277 21 R C 0.914 177.211 176.300 -0.004 0.000 1.563 21 R CA -0.170 55.927 56.100 -0.004 0.000 1.673 21 R CB 0.237 30.534 30.300 -0.004 0.000 1.258 21 R HN 1.763 nan 8.270 nan 0.000 0.650 22 G N 1.060 109.858 108.800 -0.003 0.000 2.881 22 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.681 22 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.681 22 G C 0.916 175.813 174.900 -0.005 0.000 1.567 22 G CA -0.417 44.681 45.100 -0.003 0.000 1.013 22 G HN 0.278 nan 8.290 nan 0.000 0.580 23 I N 2.157 122.725 120.570 -0.004 0.000 2.151 23 I HA -0.095 4.075 4.170 -0.000 0.000 0.243 23 I C 3.198 179.312 176.117 -0.006 0.000 1.080 23 I CA 2.737 64.034 61.300 -0.005 0.000 1.339 23 I CB -0.958 37.041 38.000 -0.003 0.000 1.039 23 I HN 0.926 nan 8.210 nan 0.000 0.409 24 G N 0.233 109.031 108.800 -0.004 0.000 2.596 24 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.223 24 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.223 24 G C 1.674 176.571 174.900 -0.005 0.000 1.120 24 G CA 1.454 46.551 45.100 -0.004 0.000 0.752 24 G HN 0.560 nan 8.290 nan 0.000 0.596 25 S N 0.067 115.764 115.700 -0.006 0.000 2.584 25 S HA 0.249 4.719 4.470 -0.000 0.000 0.240 25 S C 2.088 176.683 174.600 -0.008 0.000 0.975 25 S CA 0.953 59.149 58.200 -0.006 0.000 0.949 25 S CB -0.590 62.606 63.200 -0.007 0.000 0.761 25 S HN 1.750 nan 8.310 nan 0.000 0.536 26 G N 0.642 109.436 108.800 -0.009 0.000 2.257 26 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.267 26 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.267 26 G C 0.003 174.895 174.900 -0.015 0.000 0.984 26 G CA 0.523 45.616 45.100 -0.010 0.000 0.626 26 G HN 1.355 nan 8.290 nan 0.000 0.540 27 L N -2.597 118.617 121.223 -0.016 0.000 2.490 27 L HA 0.779 5.119 4.340 -0.000 0.000 0.261 27 L C 0.818 177.675 176.870 -0.022 0.000 1.232 27 L CA -0.178 54.648 54.840 -0.022 0.000 0.892 27 L CB 0.157 42.203 42.059 -0.021 0.000 1.085 27 L HN 0.377 nan 8.230 nan 0.000 0.491 28 G N 1.638 110.425 108.800 -0.023 0.000 3.078 28 G HA2 0.139 4.099 3.960 -0.000 0.000 0.163 28 G HA3 0.139 4.099 3.960 -0.000 0.000 0.163 28 G C 0.207 175.094 174.900 -0.023 0.000 1.894 28 G CA 0.089 45.178 45.100 -0.018 0.000 0.951 28 G HN 0.756 nan 8.290 nan 0.000 0.446 29 K N -0.685 119.703 120.400 -0.021 0.000 2.274 29 K HA 0.149 4.469 4.320 -0.000 0.000 0.255 29 K C 1.005 177.577 176.600 -0.046 0.000 1.005 29 K CA 1.313 57.587 56.287 -0.021 0.000 0.864 29 K CB -0.112 32.384 32.500 -0.006 0.000 1.013 29 K HN 1.086 nan 8.250 nan 0.000 0.519 30 T N -4.011 110.519 114.554 -0.040 0.000 8.413 30 T HA -0.255 4.095 4.350 -0.000 0.000 0.334 30 T C 1.081 175.751 174.700 -0.050 0.000 1.928 30 T CA 1.932 63.996 62.100 -0.060 0.000 2.815 30 T CB -2.594 66.180 68.868 -0.156 0.000 2.611 30 T HN 2.073 nan 8.240 nan 0.000 1.239 31 G N 1.498 110.275 108.800 -0.038 0.000 2.421 31 G HA2 0.226 4.186 3.960 -0.000 0.000 0.300 31 G HA3 0.226 4.186 3.960 -0.000 0.000 0.300 31 G C 1.706 176.586 174.900 -0.034 0.000 0.974 31 G CA 0.719 45.801 45.100 -0.029 0.000 1.062 31 G HN 2.479 nan 8.290 nan 0.000 0.514 32 G N -0.193 108.578 108.800 -0.048 0.000 2.390 32 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.299 32 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.299 32 G C 0.973 175.851 174.900 -0.038 0.000 1.002 32 G CA 1.280 46.352 45.100 -0.046 0.000 0.979 32 G HN 1.918 nan 8.290 nan 0.000 0.513 33 R N -0.680 119.794 120.500 -0.044 0.000 2.535 33 R HA 0.536 4.876 4.340 -0.000 0.000 0.323 33 R C 0.972 177.258 176.300 -0.025 0.000 0.979 33 R CA 0.616 56.700 56.100 -0.026 0.000 1.120 33 R CB 0.415 30.706 30.300 -0.015 0.000 1.306 33 R HN 1.757 nan 8.270 nan 0.000 0.540 34 G N 0.602 109.370 108.800 -0.054 0.000 2.525 34 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.685 34 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.685 34 G C -1.714 173.162 174.900 -0.040 0.000 1.290 34 G CA -0.776 44.301 45.100 -0.038 0.000 0.915 34 G HN 0.411 nan 8.290 nan 0.000 0.548 35 H N 1.044 120.117 119.070 0.005 0.000 2.718 35 H HA 0.544 5.100 4.556 -0.000 0.000 0.295 35 H C 0.440 175.772 175.328 0.006 0.000 1.051 35 H CA -0.178 55.873 56.048 0.005 0.000 1.260 35 H CB 0.603 30.367 29.762 0.004 0.000 1.403 35 H HN 0.836 nan 8.280 nan 0.000 0.488 36 K N 1.447 121.940 120.400 0.154 0.000 0.847 36 K HA -0.147 4.173 4.320 -0.000 0.000 0.800 36 K C 0.018 176.652 176.600 0.058 0.000 2.306 36 K CA 0.877 57.211 56.287 0.079 0.000 1.514 36 K CB -0.358 32.169 32.500 0.046 0.000 2.737 36 K HN 1.017 nan 8.250 nan 0.000 0.219 37 G N -0.121 108.703 108.800 0.041 0.000 2.612 37 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.686 37 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.686 37 G C 0.095 175.016 174.900 0.034 0.000 1.274 37 G CA 0.578 45.699 45.100 0.036 0.000 0.849 37 G HN 0.710 nan 8.290 nan 0.000 0.595 38 Q N -0.133 119.688 119.800 0.035 0.000 2.119 38 Q HA -0.093 4.247 4.340 -0.000 0.000 0.201 38 Q C 2.367 178.388 176.000 0.034 0.000 0.972 38 Q CA 1.623 57.447 55.803 0.036 0.000 0.847 38 Q CB -0.198 28.566 28.738 0.044 0.000 0.903 38 Q HN 0.479 nan 8.270 nan 0.000 0.433 39 K N 0.919 121.340 120.400 0.035 0.000 2.228 39 K HA -0.144 4.176 4.320 -0.000 0.000 0.205 39 K C 1.828 178.442 176.600 0.024 0.000 1.045 39 K CA 1.253 57.558 56.287 0.031 0.000 0.931 39 K CB -0.354 32.163 32.500 0.029 0.000 0.727 39 K HN 0.423 nan 8.250 nan 0.000 0.458 40 S N -0.329 115.386 115.700 0.026 0.000 2.354 40 S HA 0.216 4.686 4.470 -0.000 0.000 0.209 40 S C 0.241 174.852 174.600 0.019 0.000 1.248 40 S CA -0.609 57.604 58.200 0.022 0.000 1.211 40 S CB 0.485 63.702 63.200 0.029 0.000 0.896 40 S HN 0.157 nan 8.310 nan 0.000 0.447 41 R N 0.149 120.661 120.500 0.020 0.000 3.619 41 R HA -0.129 4.211 4.340 -0.000 0.000 0.573 41 R C -0.111 176.196 176.300 0.012 0.000 0.241 41 R CA 0.966 57.076 56.100 0.016 0.000 1.771 41 R CB -2.495 27.815 30.300 0.017 0.000 0.954 41 R HN 1.184 nan 8.270 nan 0.000 0.588 42 S N -0.291 115.414 115.700 0.009 0.000 2.430 42 S HA 0.488 4.958 4.470 -0.000 0.000 0.289 42 S C 1.177 175.781 174.600 0.006 0.000 1.143 42 S CA 0.307 58.511 58.200 0.006 0.000 1.067 42 S CB 1.487 64.690 63.200 0.005 0.000 0.964 42 S HN 1.632 nan 8.310 nan 0.000 0.485 43 G N 2.681 111.484 108.800 0.005 0.000 2.212 43 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.267 43 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.267 43 G C 0.519 175.423 174.900 0.006 0.000 1.002 43 G CA -0.119 44.983 45.100 0.004 0.000 0.729 43 G HN 1.495 nan 8.290 nan 0.000 0.517 44 G N 0.128 108.935 108.800 0.011 0.000 2.588 44 G HA2 0.653 4.613 3.960 -0.000 0.000 0.297 44 G HA3 0.653 4.613 3.960 -0.000 0.000 0.297 44 G C 0.493 175.406 174.900 0.022 0.000 0.874 44 G CA 0.727 45.836 45.100 0.016 0.000 1.607 44 G HN 1.254 nan 8.290 nan 0.000 0.486 45 G N -0.259 108.555 108.800 0.022 0.000 2.727 45 G HA2 0.711 4.671 3.960 -0.000 0.000 0.289 45 G HA3 0.711 4.671 3.960 -0.000 0.000 0.289 45 G C -0.901 174.024 174.900 0.042 0.000 1.418 45 G CA -0.211 44.908 45.100 0.033 0.000 0.818 45 G HN 1.070 nan 8.290 nan 0.000 0.486 46 V N -1.136 118.820 119.914 0.070 0.000 2.547 46 V HA 0.780 4.900 4.120 -0.000 0.000 0.299 46 V C 0.483 176.611 176.094 0.057 0.000 1.040 46 V CA -1.196 61.166 62.300 0.103 0.000 0.913 46 V CB 1.119 33.104 31.823 0.270 0.000 0.992 46 V HN 1.137 nan 8.190 nan 0.000 0.449 47 R N 2.920 123.397 120.500 -0.038 0.000 2.861 47 R HA 0.312 4.652 4.340 -0.000 0.000 0.268 47 R C 0.065 176.382 176.300 0.029 0.000 1.027 47 R CA -0.421 55.648 56.100 -0.051 0.000 1.163 47 R CB 0.171 30.384 30.300 -0.146 0.000 1.060 47 R HN 0.752 nan 8.270 nan 0.000 0.483 48 R N 0.718 121.220 120.500 0.003 0.000 2.756 48 R HA 0.187 4.527 4.340 -0.000 0.000 0.264 48 R C 0.532 176.861 176.300 0.049 0.000 1.026 48 R CA 0.740 56.847 56.100 0.011 0.000 1.121 48 R CB -0.036 30.237 30.300 -0.046 0.000 0.999 48 R HN 0.947 nan 8.270 nan 0.000 0.449 49 G N 1.740 110.579 108.800 0.065 0.000 2.334 49 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.279 49 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.279 49 G C -0.457 174.680 174.900 0.395 0.000 0.918 49 G CA 0.236 45.428 45.100 0.154 0.000 1.314 49 G HN 0.615 nan 8.290 nan 0.000 0.463 50 F N 0.846 120.866 119.950 0.117 0.000 2.710 50 F HA 0.363 4.890 4.527 -0.000 0.000 0.345 50 F C 0.673 176.512 175.800 0.065 0.000 1.362 50 F CA -1.018 57.043 58.000 0.102 0.000 1.175 50 F CB 0.761 39.801 39.000 0.067 0.000 1.561 50 F HN 0.261 nan 8.300 nan 0.000 0.593 51 E N 3.494 123.677 120.200 -0.028 0.000 2.026 51 E HA 0.156 4.506 4.350 -0.000 0.000 0.249 51 E C 1.207 177.592 176.600 -0.360 0.000 1.273 51 E CA 1.102 57.417 56.400 -0.141 0.000 0.991 51 E CB -0.005 29.660 29.700 -0.058 0.000 1.076 51 E HN 0.946 nan 8.360 nan 0.000 0.438 52 G N 3.069 111.588 108.800 -0.469 0.000 2.793 52 G HA2 -0.415 3.545 3.960 -0.000 0.000 0.334 52 G HA3 -0.415 3.545 3.960 -0.000 0.000 0.334 52 G C 0.847 175.191 174.900 -0.927 0.000 1.186 52 G CA 0.222 45.009 45.100 -0.521 0.000 0.960 52 G HN 0.709 nan 8.290 nan 0.000 0.562 53 G N -0.151 108.338 108.800 -0.518 0.000 2.799 53 G HA2 0.487 4.447 3.960 -0.000 0.000 0.201 53 G HA3 0.487 4.447 3.960 -0.000 0.000 0.201 53 G C 0.743 175.559 174.900 -0.140 0.000 1.142 53 G CA 1.128 46.025 45.100 -0.338 0.000 0.910 53 G HN 1.092 nan 8.290 nan 0.000 0.710 54 Q N -0.239 119.473 119.800 -0.147 0.000 2.841 54 Q HA 0.394 4.734 4.340 -0.000 0.000 0.198 54 Q C 0.161 176.124 176.000 -0.061 0.000 1.135 54 Q CA -0.317 55.437 55.803 -0.082 0.000 1.167 54 Q CB 0.434 29.124 28.738 -0.081 0.000 1.288 54 Q HN 0.086 nan 8.270 nan 0.000 0.670 55 M N 1.783 121.349 119.600 -0.057 0.000 2.292 55 M HA 0.208 4.688 4.480 -0.000 0.000 0.342 55 M C -2.334 173.908 176.300 -0.096 0.000 1.538 55 M CA -1.858 53.398 55.300 -0.073 0.000 1.163 55 M CB 0.515 33.071 32.600 -0.073 0.000 1.823 55 M HN 0.384 nan 8.290 nan 0.000 0.462 56 P HA -0.117 nan 4.420 nan 0.000 0.270 56 P C 0.498 177.713 177.300 -0.143 0.000 1.221 56 P CA -0.162 62.858 63.100 -0.133 0.000 0.788 56 P CB 0.429 31.927 31.700 -0.336 0.000 0.904 57 L N 2.684 123.910 121.223 0.005 0.000 2.217 57 L HA -0.091 4.249 4.340 -0.000 0.000 0.211 57 L C 1.395 178.289 176.870 0.040 0.000 1.107 57 L CA 1.468 56.325 54.840 0.028 0.000 0.783 57 L CB -1.498 40.608 42.059 0.079 0.000 0.919 57 L HN 0.448 nan 8.230 nan 0.000 0.442 58 Y N -2.616 117.683 120.300 -0.002 0.000 2.547 58 Y HA 0.421 4.971 4.550 -0.000 0.000 0.325 58 Y C 1.445 177.334 175.900 -0.018 0.000 1.165 58 Y CA -0.356 57.736 58.100 -0.014 0.000 1.300 58 Y CB -0.377 38.082 38.460 -0.002 0.000 1.126 58 Y HN -0.026 nan 8.280 nan 0.000 0.513 59 R N -0.179 120.137 120.500 -0.305 0.000 2.635 59 R HA 0.224 4.564 4.340 -0.000 0.000 0.241 59 R C 1.453 177.661 176.300 -0.153 0.000 0.941 59 R CA 0.098 56.031 56.100 -0.279 0.000 1.014 59 R CB 0.177 30.236 30.300 -0.401 0.000 1.517 59 R HN 0.370 nan 8.270 nan 0.000 0.594 60 R N 0.280 120.706 120.500 -0.123 0.000 2.161 60 R HA 0.141 4.481 4.340 -0.000 0.000 0.213 60 R C -0.082 176.179 176.300 -0.065 0.000 1.055 60 R CA 0.544 56.597 56.100 -0.079 0.000 0.996 60 R CB 0.132 30.395 30.300 -0.061 0.000 0.901 60 R HN -0.168 nan 8.270 nan 0.000 0.456 61 L N 2.080 123.262 121.223 -0.068 0.000 2.264 61 L HA 0.321 4.661 4.340 -0.000 0.000 0.289 61 L C -1.911 174.887 176.870 -0.120 0.000 1.044 61 L CA -2.262 52.531 54.840 -0.078 0.000 0.807 61 L CB 0.493 42.511 42.059 -0.069 0.000 1.192 61 L HN -0.153 nan 8.230 nan 0.000 0.425 62 P HA 0.098 nan 4.420 nan 0.000 0.271 62 P C -0.919 176.219 177.300 -0.271 0.000 1.233 62 P CA -0.222 62.794 63.100 -0.140 0.000 0.795 62 P CB 0.301 31.948 31.700 -0.089 0.000 0.936 63 K N 1.208 121.476 120.400 -0.220 0.000 2.339 63 K HA 0.392 4.712 4.320 -0.000 0.000 0.264 63 K C -0.871 175.643 176.600 -0.144 0.000 0.986 63 K CA -0.608 55.507 56.287 -0.287 0.000 0.866 63 K CB 0.620 33.050 32.500 -0.117 0.000 1.103 63 K HN 0.230 nan 8.250 nan 0.000 0.441 64 F N 1.217 121.195 119.950 0.046 0.000 2.560 64 F HA 0.397 4.924 4.527 -0.000 0.000 0.338 64 F C 0.688 176.536 175.800 0.080 0.000 1.201 64 F CA -1.694 56.342 58.000 0.058 0.000 1.291 64 F CB -0.536 38.495 39.000 0.053 0.000 1.627 64 F HN 0.671 nan 8.300 nan 0.000 0.588 65 G N 0.784 109.765 108.800 0.301 0.000 2.504 65 G HA2 0.234 4.194 3.960 -0.000 0.000 0.291 65 G HA3 0.234 4.194 3.960 -0.000 0.000 0.291 65 G C -0.663 174.437 174.900 0.333 0.000 1.345 65 G CA 0.071 45.327 45.100 0.259 0.000 1.090 65 G HN 0.925 nan 8.290 nan 0.000 0.591 66 F N -0.847 119.145 119.950 0.070 0.000 2.159 66 F HA -0.088 4.439 4.527 -0.000 0.000 0.522 66 F C -0.008 175.808 175.800 0.026 0.000 1.290 66 F CA -0.155 57.868 58.000 0.039 0.000 1.674 66 F CB -1.444 37.574 39.000 0.030 0.000 2.679 66 F HN 1.097 nan 8.300 nan 0.000 0.723 67 T N 3.098 117.485 114.554 -0.278 0.000 2.797 67 T HA 0.568 4.918 4.350 -0.000 0.000 0.279 67 T C 1.105 175.477 174.700 -0.546 0.000 0.991 67 T CA -0.122 61.738 62.100 -0.399 0.000 0.979 67 T CB 1.617 70.403 68.868 -0.136 0.000 0.943 67 T HN 1.512 nan 8.240 nan 0.000 0.444 68 S N 2.938 118.302 115.700 -0.559 0.000 2.380 68 S HA -0.348 4.122 4.470 -0.000 0.000 0.229 68 S C 1.865 176.368 174.600 -0.161 0.000 1.050 68 S CA 1.421 59.395 58.200 -0.377 0.000 1.100 68 S CB -0.798 62.252 63.200 -0.251 0.000 0.984 68 S HN 0.911 nan 8.310 nan 0.000 0.434 69 R N 0.695 121.126 120.500 -0.115 0.000 3.928 69 R HA -0.210 4.130 4.340 -0.000 0.000 0.417 69 R C 1.366 177.645 176.300 -0.035 0.000 0.647 69 R CA 2.342 58.416 56.100 -0.044 0.000 1.610 69 R CB -1.905 28.395 30.300 0.000 0.000 2.164 69 R HN 0.726 nan 8.270 nan 0.000 0.406 70 K N -0.651 119.712 120.400 -0.063 0.000 2.168 70 K HA 0.255 4.575 4.320 -0.000 0.000 0.201 70 K C 1.579 178.119 176.600 -0.099 0.000 1.049 70 K CA 0.898 57.134 56.287 -0.085 0.000 0.974 70 K CB -0.033 32.385 32.500 -0.137 0.000 0.792 70 K HN 0.199 nan 8.250 nan 0.000 0.463 71 A N 0.744 123.499 122.820 -0.109 0.000 2.248 71 A HA 0.038 4.358 4.320 -0.000 0.000 0.210 71 A C 1.912 179.469 177.584 -0.046 0.000 1.174 71 A CA 1.238 53.222 52.037 -0.089 0.000 0.750 71 A CB -0.507 18.431 19.000 -0.103 0.000 0.780 71 A HN 0.436 nan 8.150 nan 0.000 0.478 72 A N 0.370 123.169 122.820 -0.034 0.000 2.016 72 A HA 0.105 4.425 4.320 -0.000 0.000 0.217 72 A C 1.829 179.425 177.584 0.020 0.000 1.162 72 A CA 1.191 53.221 52.037 -0.012 0.000 0.662 72 A CB -0.471 18.522 19.000 -0.012 0.000 0.812 72 A HN 0.947 nan 8.150 nan 0.000 0.450 73 I N -4.284 116.315 120.570 0.050 0.000 3.956 73 I HA 0.215 4.385 4.170 -0.000 0.000 0.333 73 I C -0.158 176.048 176.117 0.147 0.000 1.302 73 I CA 0.020 61.381 61.300 0.101 0.000 1.122 73 I CB 0.196 38.288 38.000 0.153 0.000 1.013 73 I HN -0.125 nan 8.210 nan 0.000 0.405 74 T N 3.081 117.700 114.554 0.107 0.000 2.728 74 T HA 0.669 5.019 4.350 -0.000 0.000 0.296 74 T C 0.372 175.114 174.700 0.070 0.000 0.940 74 T CA -0.275 61.900 62.100 0.126 0.000 1.013 74 T CB 1.206 70.105 68.868 0.052 0.000 0.912 74 T HN 0.428 nan 8.240 nan 0.000 0.484 75 A N 3.119 125.984 122.820 0.074 0.000 2.242 75 A HA 0.660 4.980 4.320 -0.000 0.000 0.304 75 A C 0.110 177.714 177.584 0.034 0.000 1.100 75 A CA -0.686 51.376 52.037 0.041 0.000 0.860 75 A CB 0.640 19.660 19.000 0.033 0.000 1.168 75 A HN 0.770 nan 8.150 nan 0.000 0.503 76 E N 0.724 120.936 120.200 0.020 0.000 2.402 76 E HA 0.433 4.783 4.350 -0.000 0.000 0.244 76 E C -1.304 175.303 176.600 0.011 0.000 0.945 76 E CA -0.238 56.171 56.400 0.015 0.000 0.774 76 E CB 0.518 30.223 29.700 0.007 0.000 1.296 76 E HN 0.570 nan 8.360 nan 0.000 0.414 77 I N 3.499 124.077 120.570 0.013 0.000 2.575 77 I HA 0.196 4.366 4.170 -0.000 0.000 0.285 77 I C 0.533 176.653 176.117 0.006 0.000 1.085 77 I CA 0.028 61.333 61.300 0.009 0.000 1.403 77 I CB 0.694 38.699 38.000 0.009 0.000 1.409 77 I HN 0.345 nan 8.210 nan 0.000 0.557 78 R N 5.366 125.869 120.500 0.004 0.000 2.589 78 R HA 0.368 4.708 4.340 -0.000 0.000 0.293 78 R C 0.781 177.082 176.300 0.002 0.000 0.963 78 R CA -0.886 55.216 56.100 0.003 0.000 0.905 78 R CB 1.654 31.955 30.300 0.002 0.000 1.144 78 R HN 0.637 nan 8.270 nan 0.000 0.459 79 L N 1.417 122.642 121.223 0.002 0.000 2.137 79 L HA -0.289 4.051 4.340 -0.000 0.000 0.213 79 L C 2.359 179.229 176.870 0.001 0.000 1.085 79 L CA 2.017 56.858 54.840 0.002 0.000 0.760 79 L CB -0.356 41.704 42.059 0.001 0.000 0.893 79 L HN 0.825 nan 8.230 nan 0.000 0.434 80 S N -0.996 114.704 115.700 0.001 0.000 2.387 80 S HA -0.162 4.308 4.470 -0.000 0.000 0.230 80 S C 0.949 175.549 174.600 0.000 0.000 1.035 80 S CA 0.990 59.190 58.200 0.000 0.000 1.014 80 S CB -0.472 62.728 63.200 0.000 0.000 0.836 80 S HN 0.389 nan 8.310 nan 0.000 0.466 81 D N 1.538 121.938 120.400 0.000 0.000 2.181 81 D HA 0.313 4.953 4.640 -0.000 0.000 0.262 81 D C 1.640 177.940 176.300 -0.000 0.000 1.222 81 D CA 0.525 54.525 54.000 0.000 0.000 0.993 81 D CB -0.291 40.509 40.800 0.000 0.000 1.160 81 D HN 0.311 nan 8.370 nan 0.000 0.528 82 L N -1.379 119.843 121.223 -0.001 0.000 3.530 82 L HA -0.349 3.991 4.340 -0.000 0.000 0.357 82 L C 1.705 178.574 176.870 -0.002 0.000 2.051 82 L CA 1.978 56.818 54.840 -0.001 0.000 2.804 82 L CB -1.681 40.377 42.059 -0.001 0.000 1.640 82 L HN 0.481 nan 8.230 nan 0.000 0.757 83 A N 0.295 123.114 122.820 -0.001 0.000 2.264 83 A HA 0.012 4.332 4.320 -0.000 0.000 0.207 83 A C 1.392 178.975 177.584 -0.001 0.000 1.196 83 A CA 1.606 53.642 52.037 -0.001 0.000 0.778 83 A CB -0.514 18.485 19.000 -0.001 0.000 0.779 83 A HN 0.699 nan 8.150 nan 0.000 0.483 84 K N -1.930 118.469 120.400 -0.002 0.000 2.603 84 K HA 0.253 4.572 4.320 -0.000 0.000 0.195 84 K C 0.119 176.717 176.600 -0.002 0.000 1.213 84 K CA 0.020 56.306 56.287 -0.002 0.000 1.084 84 K CB -0.218 32.281 32.500 -0.002 0.000 0.981 84 K HN -0.005 nan 8.250 nan 0.000 0.577 85 V N 2.684 122.596 119.914 -0.003 0.000 3.513 85 V HA -0.040 4.080 4.120 -0.000 0.000 0.311 85 V C -0.228 175.864 176.094 -0.004 0.000 1.218 85 V CA 0.924 63.222 62.300 -0.004 0.000 1.266 85 V CB -1.741 30.080 31.823 -0.004 0.000 1.074 85 V HN 0.667 nan 8.190 nan 0.000 0.421 86 E N 0.436 120.634 120.200 -0.004 0.000 3.439 86 E HA 0.014 4.364 4.350 -0.000 0.000 0.149 86 E C 0.285 176.883 176.600 -0.004 0.000 1.846 86 E CA 1.357 57.755 56.400 -0.004 0.000 0.770 86 E CB -1.282 28.416 29.700 -0.004 0.000 1.082 86 E HN 1.517 nan 8.360 nan 0.000 0.357 87 G N 1.296 110.094 108.800 -0.003 0.000 2.498 87 G HA2 0.095 4.055 3.960 -0.000 0.000 0.245 87 G HA3 0.095 4.055 3.960 -0.000 0.000 0.245 87 G C 0.702 175.600 174.900 -0.003 0.000 1.204 87 G CA 0.248 45.346 45.100 -0.003 0.000 0.933 87 G HN 1.484 nan 8.290 nan 0.000 0.574 88 G N -2.094 106.704 108.800 -0.004 0.000 2.971 88 G HA2 0.681 4.641 3.960 -0.000 0.000 0.235 88 G HA3 0.681 4.641 3.960 -0.000 0.000 0.235 88 G C 0.813 175.710 174.900 -0.005 0.000 1.351 88 G CA 0.751 45.849 45.100 -0.004 0.000 1.039 88 G HN 2.363 nan 8.290 nan 0.000 0.563 89 V N -1.010 118.901 119.914 -0.005 0.000 5.008 89 V HA -0.188 3.932 4.120 -0.000 0.000 0.396 89 V C 0.136 176.225 176.094 -0.007 0.000 0.688 89 V CA 0.142 62.439 62.300 -0.006 0.000 1.527 89 V CB -0.750 31.069 31.823 -0.007 0.000 1.817 89 V HN 0.768 nan 8.190 nan 0.000 0.473 90 V N 7.939 127.849 119.914 -0.007 0.000 2.157 90 V HA 0.132 4.252 4.120 -0.000 0.000 0.241 90 V C 1.036 177.123 176.094 -0.011 0.000 1.349 90 V CA 0.495 62.791 62.300 -0.008 0.000 1.319 90 V CB 0.150 31.970 31.823 -0.006 0.000 1.421 90 V HN 0.956 nan 8.190 nan 0.000 0.501 91 D N 2.111 122.504 120.400 -0.013 0.000 2.341 91 D HA -0.020 4.620 4.640 -0.000 0.000 0.235 91 D C 1.460 177.745 176.300 -0.024 0.000 1.265 91 D CA 0.061 54.050 54.000 -0.018 0.000 0.888 91 D CB 0.914 41.703 40.800 -0.018 0.000 1.192 91 D HN 0.328 nan 8.370 nan 0.000 0.462 92 L N 0.790 121.994 121.223 -0.033 0.000 2.043 92 L HA -0.202 4.138 4.340 -0.000 0.000 0.212 92 L C 1.878 178.722 176.870 -0.043 0.000 1.075 92 L CA 1.199 56.011 54.840 -0.047 0.000 0.752 92 L CB -0.927 41.093 42.059 -0.064 0.000 0.891 92 L HN 0.388 nan 8.230 nan 0.000 0.432 93 N N -0.109 118.570 118.700 -0.035 0.000 2.349 93 N HA -0.072 4.668 4.740 -0.000 0.000 0.216 93 N C 1.314 176.812 175.510 -0.020 0.000 1.025 93 N CA 1.337 54.370 53.050 -0.029 0.000 1.074 93 N CB -0.952 37.520 38.487 -0.027 0.000 1.323 93 N HN 0.344 nan 8.380 nan 0.000 0.560 94 T N 1.940 116.484 114.554 -0.017 0.000 12.652 94 T HA -0.338 4.012 4.350 -0.000 0.000 0.418 94 T C 1.800 176.494 174.700 -0.010 0.000 1.442 94 T CA 3.029 65.122 62.100 -0.012 0.000 2.373 94 T CB -1.662 67.199 68.868 -0.011 0.000 2.832 94 T HN 0.275 nan 8.240 nan 0.000 0.758 95 L N 2.118 123.336 121.223 -0.009 0.000 2.129 95 L HA 0.038 4.378 4.340 -0.000 0.000 0.212 95 L C 2.770 179.636 176.870 -0.006 0.000 1.087 95 L CA 2.351 57.187 54.840 -0.006 0.000 0.757 95 L CB -0.880 41.177 42.059 -0.005 0.000 0.896 95 L HN 0.401 nan 8.230 nan 0.000 0.434 96 K N 0.326 120.721 120.400 -0.009 0.000 2.044 96 K HA -0.172 4.148 4.320 -0.000 0.000 0.210 96 K C 2.059 178.655 176.600 -0.007 0.000 1.049 96 K CA 1.595 57.877 56.287 -0.008 0.000 0.927 96 K CB -0.186 32.306 32.500 -0.014 0.000 0.713 96 K HN 0.399 nan 8.250 nan 0.000 0.443 97 A N -0.145 122.670 122.820 -0.008 0.000 2.178 97 A HA 0.197 4.517 4.320 -0.000 0.000 0.211 97 A C 1.346 178.927 177.584 -0.005 0.000 1.157 97 A CA 0.794 52.827 52.037 -0.007 0.000 0.780 97 A CB 0.115 19.111 19.000 -0.008 0.000 0.828 97 A HN 0.306 nan 8.150 nan 0.000 0.476 98 A N 1.339 124.156 122.820 -0.005 0.000 2.988 98 A HA 0.398 4.718 4.320 -0.000 0.000 0.288 98 A C 0.413 177.995 177.584 -0.003 0.000 1.385 98 A CA -0.091 51.943 52.037 -0.004 0.000 1.001 98 A CB -1.521 17.477 19.000 -0.004 0.000 1.071 98 A HN 0.949 nan 8.150 nan 0.000 0.608 99 N N -0.159 118.539 118.700 -0.003 0.000 2.725 99 N HA -0.220 4.520 4.740 -0.000 0.000 0.280 99 N C -0.273 175.236 175.510 -0.001 0.000 1.017 99 N CA 1.335 54.384 53.050 -0.002 0.000 0.813 99 N CB -1.490 36.996 38.487 -0.002 0.000 0.931 99 N HN 0.730 nan 8.380 nan 0.000 0.570 100 I N -1.287 119.283 120.570 -0.001 0.000 2.870 100 I HA 0.174 4.344 4.170 -0.000 0.000 0.312 100 I C -0.636 175.482 176.117 0.002 0.000 1.441 100 I CA -0.244 61.056 61.300 0.000 0.000 0.771 100 I CB -0.039 37.961 38.000 -0.000 0.000 2.166 100 I HN 0.299 nan 8.210 nan 0.000 0.739 101 I N 0.454 121.025 120.570 0.002 0.000 3.121 101 I HA 0.486 4.656 4.170 -0.000 0.000 0.274 101 I C 0.615 176.736 176.117 0.006 0.000 1.011 101 I CA 0.920 62.222 61.300 0.004 0.000 1.782 101 I CB 0.682 38.682 38.000 0.000 0.000 1.850 101 I HN 0.160 nan 8.210 nan 0.000 0.382 102 G N 1.734 110.536 108.800 0.003 0.000 2.873 102 G HA2 0.048 4.008 3.960 -0.000 0.000 0.507 102 G HA3 0.048 4.008 3.960 -0.000 0.000 0.507 102 G C -0.134 174.767 174.900 0.003 0.000 1.440 102 G CA -0.527 44.576 45.100 0.005 0.000 1.016 102 G HN 0.074 nan 8.290 nan 0.000 0.615 103 I N 0.884 121.455 120.570 0.001 0.000 2.761 103 I HA -0.172 3.998 4.170 -0.000 0.000 0.266 103 I C 2.482 178.600 176.117 0.001 0.000 1.239 103 I CA 1.447 62.746 61.300 -0.001 0.000 1.451 103 I CB 0.043 38.043 38.000 -0.001 0.000 1.096 103 I HN 0.558 nan 8.210 nan 0.000 0.465 104 Q N -0.411 119.393 119.800 0.007 0.000 2.352 104 Q HA 0.226 4.566 4.340 -0.000 0.000 0.212 104 Q C 0.828 176.843 176.000 0.024 0.000 0.888 104 Q CA 0.061 55.873 55.803 0.015 0.000 0.934 104 Q CB 0.618 29.367 28.738 0.018 0.000 1.093 104 Q HN 0.333 nan 8.270 nan 0.000 0.523 105 I N 1.568 122.151 120.570 0.021 0.000 2.892 105 I HA -0.085 4.085 4.170 -0.000 0.000 0.287 105 I C 1.061 177.183 176.117 0.008 0.000 1.205 105 I CA 1.015 62.336 61.300 0.034 0.000 1.409 105 I CB 0.366 38.380 38.000 0.025 0.000 1.367 105 I HN 0.211 nan 8.210 nan 0.000 0.597 106 E N 3.298 123.513 120.200 0.026 0.000 2.712 106 E HA 0.224 4.574 4.350 -0.000 0.000 0.221 106 E C -1.169 175.125 176.600 -0.509 0.000 0.943 106 E CA 0.100 56.396 56.400 -0.173 0.000 1.259 106 E CB 0.855 30.493 29.700 -0.103 0.000 1.167 106 E HN 0.392 nan 8.360 nan 0.000 0.569 107 F N 0.705 120.653 119.950 -0.003 0.000 2.588 107 F HA 0.658 5.185 4.527 -0.000 0.000 0.314 107 F C -0.495 175.303 175.800 -0.005 0.000 1.134 107 F CA -0.932 57.066 58.000 -0.003 0.000 0.961 107 F CB 2.128 41.127 39.000 -0.003 0.000 1.239 107 F HN -0.124 nan 8.300 nan 0.000 0.448 108 A N 2.945 125.852 122.820 0.144 0.000 2.587 108 A HA 0.874 5.194 4.320 -0.000 0.000 0.293 108 A C -1.595 176.031 177.584 0.070 0.000 1.087 108 A CA -0.936 51.152 52.037 0.084 0.000 0.692 108 A CB 2.192 21.214 19.000 0.038 0.000 1.291 108 A HN 0.515 nan 8.150 nan 0.000 0.407 109 K N 0.969 121.398 120.400 0.049 0.000 2.259 109 K HA 0.490 4.810 4.320 -0.000 0.000 0.249 109 K C 0.716 177.329 176.600 0.022 0.000 0.942 109 K CA -0.701 55.608 56.287 0.036 0.000 0.816 109 K CB 2.083 34.601 32.500 0.030 0.000 1.155 109 K HN 0.363 nan 8.250 nan 0.000 0.428 110 V N 1.622 121.547 119.914 0.018 0.000 2.221 110 V HA -0.169 3.951 4.120 -0.000 0.000 0.242 110 V C 0.710 176.809 176.094 0.009 0.000 1.041 110 V CA 1.029 63.336 62.300 0.011 0.000 0.995 110 V CB -0.506 31.323 31.823 0.009 0.000 0.635 110 V HN 0.729 nan 8.190 nan 0.000 0.448 111 I N -0.505 120.070 120.570 0.008 0.000 8.975 111 I HA -0.190 3.980 4.170 -0.000 0.000 0.126 111 I C -0.424 175.695 176.117 0.004 0.000 1.857 111 I CA 0.457 61.760 61.300 0.006 0.000 2.051 111 I CB -1.210 36.793 38.000 0.005 0.000 3.917 111 I HN 0.446 nan 8.210 nan 0.000 0.173 112 L N 3.266 124.491 121.223 0.003 0.000 2.257 112 L HA 0.800 5.140 4.340 -0.000 0.000 0.290 112 L C 1.016 177.887 176.870 0.001 0.000 1.044 112 L CA -0.268 54.574 54.840 0.002 0.000 0.810 112 L CB 1.568 43.628 42.059 0.002 0.000 1.193 112 L HN 0.769 nan 8.230 nan 0.000 0.425 113 A N 3.236 126.057 122.820 0.001 0.000 2.195 113 A HA 0.480 4.800 4.320 -0.000 0.000 0.210 113 A C 1.452 179.037 177.584 0.000 0.000 1.165 113 A CA 0.475 52.513 52.037 0.001 0.000 0.806 113 A CB -0.144 18.856 19.000 0.001 0.000 0.847 113 A HN 1.561 nan 8.150 nan 0.000 0.482 114 G N -0.465 108.335 108.800 0.000 0.000 2.181 114 G HA2 0.017 3.977 3.960 -0.000 0.000 0.152 114 G HA3 0.017 3.977 3.960 -0.000 0.000 0.152 114 G C -0.658 174.242 174.900 0.000 0.000 1.026 114 G CA -0.000 45.100 45.100 0.000 0.000 0.699 114 G HN 0.530 nan 8.290 nan 0.000 0.497 115 E N -1.483 118.718 120.200 0.000 0.000 2.366 115 E HA 0.820 5.170 4.350 -0.000 0.000 0.278 115 E C 0.241 176.841 176.600 0.000 0.000 0.923 115 E CA -0.202 56.198 56.400 0.000 0.000 0.761 115 E CB 2.677 32.377 29.700 0.000 0.000 1.231 115 E HN 0.961 nan 8.360 nan 0.000 0.443 116 V N 0.700 120.614 119.914 0.000 0.000 6.219 116 V HA 0.038 4.158 4.120 -0.000 0.000 0.085 116 V C 0.509 176.603 176.094 -0.000 0.000 0.996 116 V CA 1.285 63.585 62.300 0.000 0.000 0.842 116 V CB 0.253 32.076 31.823 0.000 0.000 1.271 116 V HN 0.816 nan 8.190 nan 0.000 0.694 117 T N 1.215 115.769 114.554 -0.000 0.000 13.179 117 T HA -0.357 3.993 4.350 -0.000 0.000 0.419 117 T C 0.921 175.621 174.700 -0.000 0.000 1.441 117 T CA 3.104 65.204 62.100 -0.000 0.000 2.363 117 T CB -2.129 66.739 68.868 -0.000 0.000 2.812 117 T HN 1.776 nan 8.240 nan 0.000 0.639 118 T N 5.575 120.129 114.554 -0.000 0.000 2.793 118 T HA 0.371 4.721 4.350 -0.000 0.000 0.289 118 T C -2.794 171.906 174.700 -0.001 0.000 0.956 118 T CA -1.207 60.893 62.100 -0.001 0.000 1.177 118 T CB 0.502 69.370 68.868 -0.001 0.000 0.897 118 T HN 0.167 nan 8.240 nan 0.000 0.533 119 P HA 0.320 nan 4.420 nan 0.000 0.265 119 P C -1.006 176.294 177.300 -0.001 0.000 1.222 119 P CA -0.178 62.921 63.100 -0.001 0.000 0.767 119 P CB 0.569 32.269 31.700 -0.001 0.000 0.801 120 V N 2.187 122.100 119.914 -0.001 0.000 3.147 120 V HA 0.575 4.695 4.120 -0.000 0.000 0.306 120 V C 0.394 176.487 176.094 -0.001 0.000 1.209 120 V CA -0.671 61.628 62.300 -0.001 0.000 1.023 120 V CB 2.351 34.173 31.823 -0.002 0.000 1.059 120 V HN 0.538 nan 8.190 nan 0.000 0.435 121 T N -0.287 114.266 114.554 -0.002 0.000 2.876 121 T HA 0.905 5.255 4.350 -0.000 0.000 0.277 121 T C -0.565 174.133 174.700 -0.003 0.000 0.997 121 T CA -0.426 61.673 62.100 -0.002 0.000 0.966 121 T CB 1.874 70.740 68.868 -0.003 0.000 1.312 121 T HN 1.473 nan 8.240 nan 0.000 0.598 122 V N -1.540 118.372 119.914 -0.003 0.000 2.932 122 V HA 0.838 4.958 4.120 -0.000 0.000 0.307 122 V C -1.107 174.984 176.094 -0.006 0.000 1.147 122 V CA -1.252 61.045 62.300 -0.004 0.000 0.951 122 V CB 1.833 33.655 31.823 -0.002 0.000 1.031 122 V HN 0.943 nan 8.190 nan 0.000 0.426 123 R N 1.688 122.182 120.500 -0.010 0.000 2.670 123 R HA 0.714 5.054 4.340 -0.000 0.000 0.289 123 R C 0.709 176.998 176.300 -0.019 0.000 0.965 123 R CA -0.255 55.837 56.100 -0.013 0.000 0.899 123 R CB 1.466 31.758 30.300 -0.014 0.000 1.173 123 R HN 1.896 nan 8.270 nan 0.000 0.456 124 G N 2.342 111.129 108.800 -0.022 0.000 2.334 124 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.279 124 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.279 124 G C -0.441 174.438 174.900 -0.035 0.000 0.918 124 G CA 0.700 45.780 45.100 -0.033 0.000 1.314 124 G HN 0.443 nan 8.290 nan 0.000 0.463 125 L N -1.678 119.535 121.223 -0.016 0.000 2.838 125 L HA 0.683 5.023 4.340 -0.000 0.000 0.266 125 L C 0.414 177.293 176.870 0.014 0.000 1.040 125 L CA -1.340 53.497 54.840 -0.004 0.000 0.906 125 L CB 1.523 43.579 42.059 -0.004 0.000 1.501 125 L HN 0.339 nan 8.230 nan 0.000 0.407 126 R N -0.097 120.421 120.500 0.030 0.000 2.527 126 R HA 0.834 5.174 4.340 -0.000 0.000 0.236 126 R C -1.419 174.895 176.300 0.023 0.000 1.257 126 R CA -0.117 56.005 56.100 0.036 0.000 1.088 126 R CB 1.333 31.666 30.300 0.054 0.000 1.396 126 R HN 0.381 nan 8.270 nan 0.000 0.571 127 V N 0.026 119.953 119.914 0.022 0.000 2.901 127 V HA 0.216 4.336 4.120 -0.000 0.000 0.257 127 V C -1.399 174.702 176.094 0.013 0.000 1.709 127 V CA -0.477 61.832 62.300 0.015 0.000 0.926 127 V CB 1.728 33.558 31.823 0.011 0.000 1.291 127 V HN 0.965 nan 8.190 nan 0.000 0.460 128 T N 3.162 117.722 114.554 0.010 0.000 2.899 128 T HA 0.323 4.673 4.350 -0.000 0.000 0.295 128 T C 1.029 175.733 174.700 0.006 0.000 1.033 128 T CA 0.118 62.223 62.100 0.008 0.000 1.084 128 T CB 1.275 70.147 68.868 0.006 0.000 0.979 128 T HN 1.144 nan 8.240 nan 0.000 0.532 129 K N 1.306 121.709 120.400 0.005 0.000 2.147 129 K HA 0.004 4.324 4.320 -0.000 0.000 0.205 129 K C 2.166 178.768 176.600 0.003 0.000 1.049 129 K CA 1.670 57.960 56.287 0.004 0.000 0.936 129 K CB -0.865 31.637 32.500 0.004 0.000 0.722 129 K HN 0.660 nan 8.250 nan 0.000 0.446 130 G N 0.271 109.073 108.800 0.003 0.000 2.395 130 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.214 130 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.214 130 G C 1.678 176.580 174.900 0.003 0.000 1.177 130 G CA 0.475 45.576 45.100 0.002 0.000 0.794 130 G HN 0.452 nan 8.290 nan 0.000 0.532 131 A N 0.258 123.080 122.820 0.003 0.000 2.172 131 A HA 0.142 4.462 4.320 -0.000 0.000 0.216 131 A C 2.166 179.753 177.584 0.003 0.000 1.154 131 A CA 1.443 53.482 52.037 0.003 0.000 0.701 131 A CB -0.331 18.672 19.000 0.004 0.000 0.789 131 A HN 0.374 nan 8.150 nan 0.000 0.465 132 R N -0.095 120.407 120.500 0.004 0.000 2.107 132 R HA -0.073 4.267 4.340 -0.000 0.000 0.223 132 R C 2.311 178.613 176.300 0.003 0.000 1.138 132 R CA 1.518 57.620 56.100 0.004 0.000 0.900 132 R CB -0.541 29.761 30.300 0.004 0.000 0.814 132 R HN 0.352 nan 8.270 nan 0.000 0.437 133 A N 0.610 123.432 122.820 0.003 0.000 2.024 133 A HA -0.133 4.187 4.320 -0.000 0.000 0.220 133 A C 2.295 179.880 177.584 0.002 0.000 1.164 133 A CA 1.794 53.832 52.037 0.002 0.000 0.643 133 A CB -0.744 18.257 19.000 0.002 0.000 0.806 133 A HN 0.651 nan 8.150 nan 0.000 0.451 134 A N -0.110 122.711 122.820 0.002 0.000 1.877 134 A HA -0.125 4.195 4.320 -0.000 0.000 0.216 134 A C 2.173 179.758 177.584 0.001 0.000 1.186 134 A CA 1.569 53.607 52.037 0.001 0.000 0.620 134 A CB -0.517 18.484 19.000 0.002 0.000 0.822 134 A HN 0.663 nan 8.150 nan 0.000 0.443 135 I N -0.650 119.921 120.570 0.002 0.000 2.761 135 I HA -0.118 4.052 4.170 -0.000 0.000 0.261 135 I C 1.718 177.836 176.117 0.001 0.000 1.198 135 I CA 1.008 62.308 61.300 0.001 0.000 1.482 135 I CB -0.199 37.802 38.000 0.002 0.000 1.100 135 I HN 0.384 nan 8.210 nan 0.000 0.445 136 E N 1.156 121.356 120.200 0.001 0.000 2.418 136 E HA -0.054 4.296 4.350 -0.000 0.000 0.197 136 E C 1.497 178.098 176.600 0.001 0.000 1.026 136 E CA 0.611 57.011 56.400 0.001 0.000 0.862 136 E CB 0.019 29.720 29.700 0.001 0.000 0.799 136 E HN 0.521 nan 8.360 nan 0.000 0.518 137 A N 1.183 124.003 122.820 0.001 0.000 2.324 137 A HA 0.354 4.674 4.320 -0.000 0.000 0.240 137 A C 0.766 178.350 177.584 0.000 0.000 1.347 137 A CA 0.600 52.637 52.037 0.001 0.000 1.036 137 A CB -0.198 18.802 19.000 0.001 0.000 0.917 137 A HN 0.115 nan 8.150 nan 0.000 0.519 138 A N -1.545 121.275 122.820 0.000 0.000 2.778 138 A HA 0.475 4.795 4.320 -0.000 0.000 0.249 138 A C 0.979 178.563 177.584 -0.000 0.000 1.317 138 A CA 0.325 52.362 52.037 0.000 0.000 1.170 138 A CB -0.939 18.061 19.000 -0.000 0.000 1.341 138 A HN 1.862 nan 8.150 nan 0.000 0.785 139 G N 0.341 109.141 108.800 -0.000 0.000 2.439 139 G HA2 0.033 3.993 3.960 -0.000 0.000 0.305 139 G HA3 0.033 3.993 3.960 -0.000 0.000 0.305 139 G C 0.920 175.820 174.900 -0.000 0.000 0.966 139 G CA 0.991 46.091 45.100 -0.000 0.000 0.890 139 G HN 2.021 nan 8.290 nan 0.000 0.513 140 G N -0.678 108.122 108.800 0.000 0.000 2.406 140 G HA2 0.476 4.436 3.960 -0.000 0.000 0.251 140 G HA3 0.476 4.436 3.960 -0.000 0.000 0.251 140 G C 0.046 174.946 174.900 0.000 0.000 1.271 140 G CA -0.128 44.972 45.100 0.000 0.000 0.859 140 G HN 0.380 nan 8.290 nan 0.000 0.540 141 K N 1.917 122.317 120.400 -0.000 0.000 2.259 141 K HA 0.474 4.794 4.320 -0.000 0.000 0.252 141 K C -1.263 175.337 176.600 -0.000 0.000 0.936 141 K CA -0.840 55.447 56.287 -0.000 0.000 0.810 141 K CB 1.895 34.395 32.500 -0.001 0.000 1.143 141 K HN 0.217 nan 8.250 nan 0.000 0.427 142 I N 4.609 125.179 120.570 0.001 0.000 2.392 142 I HA 0.079 4.249 4.170 -0.000 0.000 0.295 142 I C 1.498 177.615 176.117 0.000 0.000 0.985 142 I CA -0.315 60.986 61.300 0.001 0.000 1.221 142 I CB 1.659 39.661 38.000 0.003 0.000 1.366 142 I HN 0.700 nan 8.210 nan 0.000 0.467 143 E N 4.844 125.044 120.200 -0.001 0.000 1.983 143 E HA -0.042 4.308 4.350 -0.000 0.000 0.202 143 E C 0.164 176.764 176.600 -0.001 0.000 0.944 143 E CA 0.277 56.676 56.400 -0.003 0.000 0.903 143 E CB -0.358 29.338 29.700 -0.006 0.000 0.843 143 E HN 0.498 nan 8.360 nan 0.000 0.542 144 E N 0.000 120.200 120.200 0.000 0.000 2.725 144 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 144 E CA 0.000 56.402 56.400 0.004 0.000 0.976 144 E CB 0.000 29.704 29.700 0.007 0.000 0.812 144 E HN 0.000 nan 8.360 nan 0.000 0.440