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 3hkv_1_B DATA FIRST_RESID 818 DATA SEQUENCE NNLERLAENT GEFQEVVRAF YDTLDAARSS IRVVRVERVS HPLLQQQYEL DATA SEQUENCE YRERLLQRCE RRPVEQVLYH GTTAPAVPDI CAHGFNRSFC GRNATVYGKG DATA SEQUENCE VYFAKRASLS VQDRYSPPNA DGHKAVFVAR VLTGDYGQGR RGLRAPPLRG DATA SEQUENCE PGHVLLRYDS AMDCICQPSI FVIFHDTQAL PTHLITCEHV P 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 818 N HA 0.000 nan 4.740 nan 0.000 0.220 818 N C 0.000 175.474 175.510 -0.060 0.000 1.280 818 N CA 0.000 53.018 53.050 -0.053 0.000 0.885 818 N CB 0.000 38.463 38.487 -0.040 0.000 1.341 819 N N -0.150 118.508 118.700 -0.070 0.000 2.205 819 N HA 0.261 5.002 4.740 0.002 0.000 0.201 819 N C -0.595 174.889 175.510 -0.043 0.000 1.128 819 N CA 0.218 53.224 53.050 -0.073 0.000 0.867 819 N CB 0.376 38.796 38.487 -0.112 0.000 0.996 819 N HN 0.352 nan 8.380 nan 0.000 0.503 820 L N 0.614 121.818 121.223 -0.032 0.000 2.307 820 L HA 0.441 4.783 4.340 0.002 0.000 0.284 820 L C -0.216 176.644 176.870 -0.015 0.000 1.023 820 L CA -0.678 54.150 54.840 -0.019 0.000 0.810 820 L CB 1.879 43.928 42.059 -0.017 0.000 1.231 820 L HN 0.165 nan 8.230 nan 0.000 0.423 821 E N 4.093 124.289 120.200 -0.006 0.000 2.216 821 E HA 0.272 4.623 4.350 0.002 0.000 0.260 821 E C -0.675 175.938 176.600 0.021 0.000 0.880 821 E CA -0.878 55.524 56.400 0.003 0.000 0.765 821 E CB 1.513 31.215 29.700 0.003 0.000 1.174 821 E HN 0.454 nan 8.360 nan 0.000 0.417 822 R N 4.452 124.962 120.500 0.016 0.000 2.570 822 R HA 0.155 4.496 4.340 0.002 0.000 0.277 822 R C -0.552 175.776 176.300 0.047 0.000 1.039 822 R CA 0.141 56.258 56.100 0.030 0.000 1.065 822 R CB 0.408 30.714 30.300 0.010 0.000 0.964 822 R HN 0.536 nan 8.270 nan 0.000 0.428 823 L N 3.259 124.538 121.223 0.093 0.000 2.344 823 L HA 0.502 4.843 4.340 0.002 0.000 0.272 823 L C 0.171 177.058 176.870 0.028 0.000 1.035 823 L CA -1.062 53.843 54.840 0.109 0.000 0.807 823 L CB 1.760 43.953 42.059 0.224 0.000 1.237 823 L HN 0.724 nan 8.230 nan 0.000 0.442 824 A N 1.224 124.021 122.820 -0.037 0.000 2.363 824 A HA 0.207 4.528 4.320 0.002 0.000 0.270 824 A C 0.885 178.246 177.584 -0.372 0.000 1.121 824 A CA -0.350 51.588 52.037 -0.164 0.000 0.800 824 A CB 0.477 19.418 19.000 -0.098 0.000 1.052 824 A HN 0.913 nan 8.150 nan 0.000 0.493 825 E N 1.768 121.533 120.200 -0.726 0.000 2.187 825 E HA -0.230 4.121 4.350 0.002 0.000 0.199 825 E C 1.428 177.769 176.600 -0.433 0.000 1.004 825 E CA 1.827 57.544 56.400 -1.138 0.000 0.813 825 E CB -0.087 29.181 29.700 -0.720 0.000 0.736 825 E HN 0.779 nan 8.360 nan 0.000 0.468 826 N N 0.009 118.564 118.700 -0.241 0.000 2.247 826 N HA -0.111 4.630 4.740 0.002 0.000 0.189 826 N C 0.114 175.611 175.510 -0.021 0.000 1.009 826 N CA 1.457 54.449 53.050 -0.096 0.000 0.872 826 N CB -0.283 38.157 38.487 -0.078 0.000 0.980 826 N HN 0.306 nan 8.380 nan 0.000 0.436 827 T N -4.471 110.090 114.554 0.012 0.000 2.934 827 T HA 0.534 4.885 4.350 0.002 0.000 0.283 827 T C 1.549 176.312 174.700 0.106 0.000 1.005 827 T CA -0.431 61.707 62.100 0.064 0.000 1.041 827 T CB 1.623 70.536 68.868 0.075 0.000 1.042 827 T HN 0.060 nan 8.240 nan 0.000 0.505 828 G N 0.083 108.929 108.800 0.077 0.000 2.440 828 G HA2 -0.222 3.739 3.960 0.002 0.000 0.218 828 G HA3 -0.222 3.739 3.960 0.002 0.000 0.218 828 G C 1.193 176.138 174.900 0.075 0.000 1.154 828 G CA 0.982 46.125 45.100 0.072 0.000 0.767 828 G HN 0.922 nan 8.290 nan 0.000 0.552 829 E N -0.496 119.752 120.200 0.080 0.000 2.038 829 E HA -0.198 4.153 4.350 0.002 0.000 0.195 829 E C 2.104 178.718 176.600 0.024 0.000 1.000 829 E CA 1.113 57.548 56.400 0.059 0.000 0.803 829 E CB -0.314 29.450 29.700 0.107 0.000 0.750 829 E HN 0.393 nan 8.360 nan 0.000 0.448 830 F N 1.520 121.444 119.950 -0.044 0.000 2.091 830 F HA -0.268 4.260 4.527 0.002 0.000 0.299 830 F C 2.403 178.167 175.800 -0.060 0.000 1.103 830 F CA 1.776 59.736 58.000 -0.066 0.000 1.228 830 F CB -0.073 38.906 39.000 -0.036 0.000 0.984 830 F HN 0.067 nan 8.300 nan 0.000 0.477 831 Q N 0.389 120.312 119.800 0.204 0.000 2.079 831 Q HA -0.209 4.132 4.340 0.002 0.000 0.200 831 Q C 2.167 178.173 176.000 0.010 0.000 0.974 831 Q CA 1.812 57.703 55.803 0.147 0.000 0.840 831 Q CB -0.555 28.284 28.738 0.169 0.000 0.898 831 Q HN 0.747 nan 8.270 nan 0.000 0.430 832 E N 0.276 120.468 120.200 -0.013 0.000 2.106 832 E HA -0.106 4.245 4.350 0.002 0.000 0.192 832 E C 2.039 178.586 176.600 -0.088 0.000 0.984 832 E CA 1.263 57.646 56.400 -0.029 0.000 0.806 832 E CB -0.346 29.345 29.700 -0.014 0.000 0.750 832 E HN 0.004 nan 8.360 nan 0.000 0.458 833 V N 1.352 121.142 119.914 -0.207 0.000 2.343 833 V HA -0.219 3.902 4.120 0.002 0.000 0.247 833 V C 2.442 178.381 176.094 -0.257 0.000 1.051 833 V CA 1.479 63.605 62.300 -0.291 0.000 1.036 833 V CB -0.145 31.346 31.823 -0.553 0.000 0.654 833 V HN 0.224 nan 8.190 nan 0.000 0.451 834 V N -0.037 119.647 119.914 -0.383 0.000 2.453 834 V HA -0.210 3.911 4.120 0.002 0.000 0.247 834 V C 2.552 178.606 176.094 -0.065 0.000 1.048 834 V CA 2.162 64.246 62.300 -0.359 0.000 1.049 834 V CB -0.748 30.793 31.823 -0.471 0.000 0.672 834 V HN 0.514 nan 8.190 nan 0.000 0.457 835 R N 0.587 121.098 120.500 0.019 0.000 2.080 835 R HA -0.200 4.141 4.340 0.002 0.000 0.236 835 R C 2.291 178.658 176.300 0.111 0.000 1.137 835 R CA 1.973 58.139 56.100 0.110 0.000 0.943 835 R CB -0.506 29.840 30.300 0.077 0.000 0.846 835 R HN 0.454 nan 8.270 nan 0.000 0.431 836 A N 0.414 123.286 122.820 0.088 0.000 1.902 836 A HA -0.184 4.137 4.320 0.002 0.000 0.217 836 A C 2.014 179.697 177.584 0.165 0.000 1.181 836 A CA 1.323 53.438 52.037 0.130 0.000 0.623 836 A CB -0.830 18.256 19.000 0.144 0.000 0.818 836 A HN 0.551 nan 8.150 nan 0.000 0.443 837 F N -0.474 119.449 119.950 -0.046 0.000 2.046 837 F HA -0.226 4.302 4.527 0.002 0.000 0.297 837 F C 2.156 177.837 175.800 -0.198 0.000 1.123 837 F CA 1.950 59.813 58.000 -0.228 0.000 1.199 837 F CB -0.562 38.215 39.000 -0.372 0.000 0.972 837 F HN 0.297 nan 8.300 nan 0.000 0.474 838 Y N 0.756 121.040 120.300 -0.027 0.000 2.224 838 Y HA -0.185 4.366 4.550 0.002 0.000 0.289 838 Y C 2.347 178.161 175.900 -0.142 0.000 1.146 838 Y CA 1.553 59.571 58.100 -0.138 0.000 1.182 838 Y CB -1.188 37.269 38.460 -0.005 0.000 0.983 838 Y HN 0.101 nan 8.280 nan 0.000 0.524 839 D N -1.128 119.322 120.400 0.083 0.000 2.309 839 D HA -0.092 4.549 4.640 0.002 0.000 0.212 839 D C 1.643 177.936 176.300 -0.012 0.000 0.968 839 D CA 1.629 55.653 54.000 0.040 0.000 0.882 839 D CB -0.298 40.537 40.800 0.059 0.000 0.918 839 D HN 0.452 nan 8.370 nan 0.000 0.503 840 T N -3.015 111.490 114.554 -0.082 0.000 3.132 840 T HA 0.233 4.584 4.350 0.002 0.000 0.274 840 T C 1.667 176.242 174.700 -0.209 0.000 1.011 840 T CA -0.269 61.766 62.100 -0.109 0.000 0.899 840 T CB -0.265 68.569 68.868 -0.055 0.000 1.089 840 T HN 0.022 nan 8.240 nan 0.000 0.543 841 L N 0.857 121.928 121.223 -0.253 0.000 2.376 841 L HA 0.069 4.410 4.340 0.002 0.000 0.219 841 L C 1.035 177.822 176.870 -0.138 0.000 1.133 841 L CA 0.491 55.169 54.840 -0.270 0.000 0.816 841 L CB -0.633 41.252 42.059 -0.289 0.000 0.933 841 L HN 0.324 nan 8.230 nan 0.000 0.449 842 D N -0.775 119.572 120.400 -0.089 0.000 3.771 842 D HA -0.381 4.260 4.640 0.002 0.000 0.145 842 D C 1.436 177.710 176.300 -0.044 0.000 0.892 842 D CA 1.689 55.657 54.000 -0.053 0.000 1.080 842 D CB -0.907 39.867 40.800 -0.044 0.000 0.498 842 D HN 0.205 nan 8.370 nan 0.000 0.499 843 A N 0.679 123.479 122.820 -0.033 0.000 1.908 843 A HA 0.080 4.402 4.320 0.002 0.000 0.218 843 A C 2.211 179.781 177.584 -0.023 0.000 1.181 843 A CA 3.867 55.891 52.037 -0.022 0.000 0.627 843 A CB -0.835 18.157 19.000 -0.012 0.000 0.818 843 A HN 0.822 nan 8.150 nan 0.000 0.445 844 A N -0.734 122.064 122.820 -0.037 0.000 2.206 844 A HA 0.044 4.365 4.320 0.002 0.000 0.211 844 A C 1.984 179.546 177.584 -0.037 0.000 1.158 844 A CA 1.247 53.263 52.037 -0.034 0.000 0.761 844 A CB -0.487 18.475 19.000 -0.064 0.000 0.801 844 A HN 0.582 nan 8.150 nan 0.000 0.473 845 R N 0.866 121.341 120.500 -0.043 0.000 2.120 845 R HA -0.138 4.203 4.340 0.002 0.000 0.234 845 R C 2.068 178.351 176.300 -0.028 0.000 1.123 845 R CA 2.133 58.216 56.100 -0.029 0.000 0.975 845 R CB -0.307 29.965 30.300 -0.046 0.000 0.866 845 R HN 0.556 nan 8.270 nan 0.000 0.446 846 S N -1.082 114.602 115.700 -0.025 0.000 2.496 846 S HA -0.033 4.439 4.470 0.002 0.000 0.224 846 S C 1.343 175.946 174.600 0.006 0.000 0.996 846 S CA 0.439 58.625 58.200 -0.024 0.000 0.927 846 S CB 0.293 63.483 63.200 -0.018 0.000 0.774 846 S HN 0.368 nan 8.310 nan 0.000 0.524 847 S N 0.493 116.209 115.700 0.027 0.000 2.664 847 S HA 0.517 4.988 4.470 0.002 0.000 0.245 847 S C -0.118 174.516 174.600 0.058 0.000 1.019 847 S CA -0.703 57.534 58.200 0.062 0.000 0.996 847 S CB -0.136 63.122 63.200 0.097 0.000 0.878 847 S HN 0.322 nan 8.310 nan 0.000 0.493 848 I N 2.025 122.630 120.570 0.058 0.000 2.533 848 I HA 0.520 4.692 4.170 0.002 0.000 0.290 848 I C -0.294 175.944 176.117 0.201 0.000 1.056 848 I CA -0.515 60.829 61.300 0.073 0.000 1.057 848 I CB 2.132 40.160 38.000 0.047 0.000 1.240 848 I HN 0.280 nan 8.210 nan 0.000 0.423 849 R N 5.043 125.645 120.500 0.170 0.000 2.534 849 R HA 0.638 4.979 4.340 0.002 0.000 0.301 849 R C -1.430 174.963 176.300 0.154 0.000 0.961 849 R CA -0.546 55.684 56.100 0.216 0.000 0.871 849 R CB 2.190 32.576 30.300 0.144 0.000 1.170 849 R HN 0.382 nan 8.270 nan 0.000 0.446 850 V N 5.289 125.302 119.914 0.164 0.000 2.508 850 V HA 0.032 4.153 4.120 0.002 0.000 0.281 850 V C 1.169 177.274 176.094 0.019 0.000 1.041 850 V CA -0.025 62.261 62.300 -0.022 0.000 1.016 850 V CB 1.386 33.127 31.823 -0.137 0.000 0.984 850 V HN 0.712 nan 8.190 nan 0.000 0.478 851 V N 5.209 125.081 119.914 -0.071 0.000 2.436 851 V HA 0.159 4.280 4.120 0.002 0.000 0.240 851 V C 0.749 176.812 176.094 -0.052 0.000 1.040 851 V CA 1.272 63.519 62.300 -0.087 0.000 1.052 851 V CB -0.243 31.404 31.823 -0.293 0.000 0.707 851 V HN 1.047 nan 8.190 nan 0.000 0.469 852 R N -1.383 119.066 120.500 -0.086 0.000 2.712 852 R HA 0.688 5.029 4.340 0.002 0.000 0.272 852 R C -2.148 174.128 176.300 -0.040 0.000 1.032 852 R CA -0.735 55.370 56.100 0.008 0.000 0.874 852 R CB 2.070 32.352 30.300 -0.031 0.000 1.256 852 R HN -0.158 nan 8.270 nan 0.000 0.468 853 V N 1.185 121.141 119.914 0.070 0.000 2.483 853 V HA 0.370 4.491 4.120 0.002 0.000 0.297 853 V C -0.743 175.387 176.094 0.059 0.000 1.027 853 V CA -0.681 61.604 62.300 -0.025 0.000 0.855 853 V CB 1.621 33.357 31.823 -0.144 0.000 0.995 853 V HN 0.727 nan 8.190 nan 0.000 0.424 854 E N 3.316 123.528 120.200 0.020 0.000 2.166 854 E HA 0.465 4.816 4.350 0.002 0.000 0.275 854 E C -0.239 176.415 176.600 0.091 0.000 0.941 854 E CA -0.755 55.671 56.400 0.044 0.000 0.784 854 E CB 2.040 31.734 29.700 -0.010 0.000 1.115 854 E HN 0.499 nan 8.360 nan 0.000 0.399 855 R N 2.294 122.850 120.500 0.093 0.000 2.537 855 R HA 0.140 4.481 4.340 0.002 0.000 0.280 855 R C -0.779 175.481 176.300 -0.066 0.000 1.058 855 R CA -0.143 55.936 56.100 -0.035 0.000 1.057 855 R CB 0.487 30.772 30.300 -0.025 0.000 0.973 855 R HN 0.281 nan 8.270 nan 0.000 0.438 856 V N 3.078 122.919 119.914 -0.122 0.000 2.472 856 V HA 0.286 4.407 4.120 0.002 0.000 0.290 856 V C -0.015 176.041 176.094 -0.063 0.000 1.037 856 V CA -0.397 61.876 62.300 -0.045 0.000 0.908 856 V CB 1.603 33.444 31.823 0.029 0.000 0.985 856 V HN 0.795 nan 8.190 nan 0.000 0.454 857 S N 2.870 118.549 115.700 -0.034 0.000 2.561 857 S HA 0.574 5.045 4.470 0.002 0.000 0.303 857 S C -1.061 173.546 174.600 0.013 0.000 1.110 857 S CA -0.482 57.705 58.200 -0.021 0.000 1.034 857 S CB 0.651 63.831 63.200 -0.034 0.000 1.010 857 S HN 0.872 nan 8.310 nan 0.000 0.482 858 H N 5.582 124.614 119.070 -0.064 0.000 2.852 858 H HA 0.342 4.900 4.556 0.002 0.000 0.274 858 H C -2.631 172.678 175.328 -0.031 0.000 1.321 858 H CA -1.502 54.512 56.048 -0.057 0.000 1.582 858 H CB 1.594 31.311 29.762 -0.074 0.000 1.699 858 H HN 0.374 nan 8.280 nan 0.000 0.546 859 P HA -0.175 nan 4.420 nan 0.000 0.215 859 P C 1.785 179.181 177.300 0.160 0.000 1.153 859 P CA 0.590 63.758 63.100 0.115 0.000 0.853 859 P CB 0.534 32.264 31.700 0.050 0.000 0.788 860 L N -0.668 120.702 121.223 0.246 0.000 1.994 860 L HA -0.142 4.199 4.340 0.002 0.000 0.208 860 L C 2.193 179.120 176.870 0.095 0.000 1.071 860 L CA 1.801 56.751 54.840 0.182 0.000 0.745 860 L CB -1.694 40.502 42.059 0.229 0.000 0.892 860 L HN -0.129 nan 8.230 nan 0.000 0.431 861 L N -0.236 120.962 121.223 -0.043 0.000 2.012 861 L HA -0.266 4.075 4.340 0.002 0.000 0.210 861 L C 2.611 179.467 176.870 -0.023 0.000 1.073 861 L CA 2.343 57.051 54.840 -0.219 0.000 0.748 861 L CB -1.034 40.610 42.059 -0.692 0.000 0.891 861 L HN 0.636 nan 8.230 nan 0.000 0.431 862 Q N -1.077 118.730 119.800 0.011 0.000 2.096 862 Q HA -0.279 4.062 4.340 0.002 0.000 0.204 862 Q C 2.227 178.299 176.000 0.119 0.000 0.982 862 Q CA 2.230 58.067 55.803 0.056 0.000 0.850 862 Q CB -0.159 28.601 28.738 0.036 0.000 0.901 862 Q HN 0.696 nan 8.270 nan 0.000 0.422 863 Q N -0.378 119.477 119.800 0.091 0.000 2.119 863 Q HA -0.183 4.158 4.340 0.002 0.000 0.201 863 Q C 2.161 178.213 176.000 0.087 0.000 0.972 863 Q CA 1.389 57.241 55.803 0.082 0.000 0.847 863 Q CB 0.047 28.823 28.738 0.063 0.000 0.903 863 Q HN 0.515 nan 8.270 nan 0.000 0.433 864 Q N -0.496 119.358 119.800 0.090 0.000 2.124 864 Q HA -0.204 4.137 4.340 0.002 0.000 0.202 864 Q C 1.767 177.850 176.000 0.138 0.000 0.977 864 Q CA 1.350 57.207 55.803 0.089 0.000 0.850 864 Q CB -0.172 28.612 28.738 0.077 0.000 0.901 864 Q HN 0.409 nan 8.270 nan 0.000 0.429 865 Y N 1.758 122.083 120.300 0.040 0.000 2.145 865 Y HA -0.239 4.313 4.550 0.002 0.000 0.286 865 Y C 1.800 177.726 175.900 0.044 0.000 1.145 865 Y CA 1.809 59.932 58.100 0.039 0.000 1.148 865 Y CB 0.088 38.537 38.460 -0.018 0.000 0.981 865 Y HN 0.075 nan 8.280 nan 0.000 0.507 866 E N 0.028 120.302 120.200 0.123 0.000 2.150 866 E HA -0.184 4.167 4.350 0.002 0.000 0.193 866 E C 2.183 178.770 176.600 -0.021 0.000 0.985 866 E CA 1.296 57.717 56.400 0.035 0.000 0.814 866 E CB -0.205 29.547 29.700 0.086 0.000 0.752 866 E HN 0.509 nan 8.360 nan 0.000 0.466 867 L N -0.186 121.040 121.223 0.006 0.000 2.056 867 L HA -0.194 4.147 4.340 0.002 0.000 0.207 867 L C 2.399 179.263 176.870 -0.008 0.000 1.078 867 L CA 1.291 56.126 54.840 -0.009 0.000 0.749 867 L CB -0.473 41.580 42.059 -0.010 0.000 0.901 867 L HN 0.256 nan 8.230 nan 0.000 0.433 868 Y N 0.668 120.865 120.300 -0.173 0.000 2.181 868 Y HA -0.323 4.228 4.550 0.002 0.000 0.288 868 Y C 3.015 178.758 175.900 -0.261 0.000 1.146 868 Y CA 1.306 59.276 58.100 -0.216 0.000 1.164 868 Y CB 0.072 38.384 38.460 -0.248 0.000 0.982 868 Y HN 0.072 nan 8.280 nan 0.000 0.515 869 R N 0.403 120.801 120.500 -0.170 0.000 2.073 869 R HA -0.188 4.153 4.340 0.002 0.000 0.234 869 R C 2.090 178.335 176.300 -0.092 0.000 1.134 869 R CA 1.809 57.766 56.100 -0.238 0.000 0.952 869 R CB -0.212 29.877 30.300 -0.351 0.000 0.850 869 R HN 0.275 nan 8.270 nan 0.000 0.433 870 E N 0.376 120.540 120.200 -0.060 0.000 2.110 870 E HA -0.210 4.142 4.350 0.002 0.000 0.193 870 E C 1.992 178.576 176.600 -0.026 0.000 0.988 870 E CA 0.996 57.374 56.400 -0.036 0.000 0.804 870 E CB -0.146 29.539 29.700 -0.026 0.000 0.745 870 E HN 0.173 nan 8.360 nan 0.000 0.458 871 R N 0.891 121.379 120.500 -0.020 0.000 2.081 871 R HA -0.049 4.292 4.340 0.002 0.000 0.235 871 R C 2.425 178.723 176.300 -0.003 0.000 1.131 871 R CA 1.058 57.144 56.100 -0.023 0.000 0.960 871 R CB -0.715 29.551 30.300 -0.056 0.000 0.856 871 R HN 0.158 nan 8.270 nan 0.000 0.436 872 L N -0.101 121.139 121.223 0.029 0.000 2.056 872 L HA -0.143 4.198 4.340 0.002 0.000 0.207 872 L C 2.310 179.175 176.870 -0.009 0.000 1.078 872 L CA 1.210 56.064 54.840 0.024 0.000 0.749 872 L CB -0.387 41.684 42.059 0.020 0.000 0.901 872 L HN 0.250 nan 8.230 nan 0.000 0.433 873 L N -0.800 120.409 121.223 -0.023 0.000 2.042 873 L HA -0.271 4.070 4.340 0.002 0.000 0.210 873 L C 2.640 179.500 176.870 -0.018 0.000 1.076 873 L CA 1.395 56.221 54.840 -0.024 0.000 0.749 873 L CB -0.441 41.601 42.059 -0.028 0.000 0.893 873 L HN 0.351 nan 8.230 nan 0.000 0.432 874 Q N -0.856 118.933 119.800 -0.017 0.000 2.119 874 Q HA -0.189 4.152 4.340 0.002 0.000 0.201 874 Q C 2.347 178.338 176.000 -0.015 0.000 0.972 874 Q CA 1.188 56.981 55.803 -0.017 0.000 0.847 874 Q CB -0.041 28.685 28.738 -0.020 0.000 0.903 874 Q HN 0.358 nan 8.270 nan 0.000 0.433 875 R N -0.359 120.133 120.500 -0.013 0.000 2.080 875 R HA 0.045 4.386 4.340 0.002 0.000 0.222 875 R C 0.095 176.391 176.300 -0.007 0.000 1.107 875 R CA 0.360 56.454 56.100 -0.011 0.000 0.980 875 R CB 0.217 30.513 30.300 -0.008 0.000 0.879 875 R HN 0.190 nan 8.270 nan 0.000 0.439 876 C N 1.513 120.810 119.300 -0.005 0.000 2.435 876 C HA 0.157 4.618 4.460 0.002 0.000 0.375 876 C C 1.570 176.554 174.990 -0.009 0.000 1.281 876 C CA -0.695 58.321 59.018 -0.005 0.000 1.963 876 C CB 1.300 29.036 27.740 -0.007 0.000 2.490 876 C HN 0.497 nan 8.230 nan 0.000 0.557 877 E N 1.800 121.995 120.200 -0.008 0.000 2.250 877 E HA 0.023 4.374 4.350 0.002 0.000 0.192 877 E C 0.733 177.327 176.600 -0.011 0.000 0.986 877 E CA 0.557 56.952 56.400 -0.010 0.000 0.849 877 E CB 0.267 29.961 29.700 -0.010 0.000 0.797 877 E HN 0.639 nan 8.360 nan 0.000 0.482 878 R N 0.795 121.287 120.500 -0.013 0.000 2.531 878 R HA 0.334 4.675 4.340 0.002 0.000 0.273 878 R C 0.153 176.442 176.300 -0.017 0.000 1.070 878 R CA -0.356 55.734 56.100 -0.017 0.000 1.112 878 R CB 0.849 31.131 30.300 -0.030 0.000 1.049 878 R HN -0.124 nan 8.270 nan 0.000 0.508 879 R N 1.578 122.071 120.500 -0.011 0.000 2.725 879 R HA 0.443 4.784 4.340 0.002 0.000 0.277 879 R C -2.230 174.073 176.300 0.004 0.000 0.987 879 R CA -1.833 54.263 56.100 -0.008 0.000 0.901 879 R CB 1.258 31.554 30.300 -0.006 0.000 1.207 879 R HN 0.625 nan 8.270 nan 0.000 0.463 880 P HA 0.307 nan 4.420 nan 0.000 0.279 880 P C 0.295 177.583 177.300 -0.021 0.000 1.252 880 P CA -0.543 62.550 63.100 -0.012 0.000 0.811 880 P CB 1.269 32.957 31.700 -0.020 0.000 1.035 881 V N -0.296 119.594 119.914 -0.040 0.000 3.354 881 V HA 0.056 4.177 4.120 0.002 0.000 0.258 881 V C 1.068 177.102 176.094 -0.100 0.000 1.159 881 V CA 0.944 63.209 62.300 -0.058 0.000 1.125 881 V CB -0.426 31.363 31.823 -0.058 0.000 0.774 881 V HN 0.696 nan 8.190 nan 0.000 0.464 882 E N 0.090 120.231 120.200 -0.098 0.000 2.248 882 E HA 0.522 4.873 4.350 0.002 0.000 0.267 882 E C -1.088 175.432 176.600 -0.134 0.000 0.877 882 E CA -0.493 55.838 56.400 -0.115 0.000 0.759 882 E CB 1.617 31.282 29.700 -0.059 0.000 1.182 882 E HN 0.358 nan 8.360 nan 0.000 0.418 883 Q N 1.525 121.206 119.800 -0.198 0.000 2.421 883 Q HA 0.414 4.755 4.340 0.002 0.000 0.280 883 Q C -1.276 174.594 176.000 -0.216 0.000 1.085 883 Q CA -1.059 54.616 55.803 -0.214 0.000 0.807 883 Q CB 2.821 31.359 28.738 -0.334 0.000 1.405 883 Q HN 0.331 nan 8.270 nan 0.000 0.419 884 V N 3.398 123.206 119.914 -0.177 0.000 2.432 884 V HA 0.354 4.475 4.120 0.002 0.000 0.271 884 V C -0.174 175.750 176.094 -0.283 0.000 1.046 884 V CA 0.080 62.254 62.300 -0.211 0.000 0.945 884 V CB 0.186 31.914 31.823 -0.159 0.000 0.992 884 V HN 0.523 nan 8.190 nan 0.000 0.471 885 L N 4.602 125.626 121.223 -0.332 0.000 2.303 885 L HA 0.650 4.991 4.340 0.002 0.000 0.256 885 L C -1.317 175.369 176.870 -0.306 0.000 1.034 885 L CA -0.956 53.731 54.840 -0.255 0.000 0.832 885 L CB 2.369 44.370 42.059 -0.097 0.000 1.403 885 L HN 0.429 nan 8.230 nan 0.000 0.419 886 Y N -1.030 119.421 120.300 0.251 0.000 2.409 886 Y HA 0.492 5.043 4.550 0.002 0.000 0.339 886 Y C -0.458 175.623 175.900 0.302 0.000 1.033 886 Y CA -0.567 57.700 58.100 0.277 0.000 1.094 886 Y CB 1.470 40.055 38.460 0.208 0.000 1.210 886 Y HN 0.397 nan 8.280 nan 0.000 0.456 887 H N 0.813 120.090 119.070 0.345 0.000 3.078 887 H HA 0.533 5.090 4.556 0.002 0.000 0.319 887 H C -0.296 175.200 175.328 0.279 0.000 0.995 887 H CA -0.696 55.428 56.048 0.126 0.000 1.417 887 H CB 0.848 30.496 29.762 -0.189 0.000 1.598 887 H HN 0.879 nan 8.280 nan 0.000 0.515 888 G N 3.022 111.694 108.800 -0.214 0.000 2.390 888 G HA2 0.447 4.409 3.960 0.002 0.000 0.270 888 G HA3 0.447 4.409 3.960 0.002 0.000 0.270 888 G C -0.503 174.258 174.900 -0.233 0.000 1.211 888 G CA 0.000 45.045 45.100 -0.091 0.000 0.842 888 G HN 0.630 nan 8.290 nan 0.000 0.519 889 T N -0.826 113.749 114.554 0.035 0.000 2.754 889 T HA 0.678 5.029 4.350 0.002 0.000 0.296 889 T C 0.346 175.123 174.700 0.129 0.000 1.205 889 T CA -0.018 62.156 62.100 0.124 0.000 1.009 889 T CB 1.265 70.342 68.868 0.348 0.000 1.368 889 T HN 0.877 nan 8.240 nan 0.000 0.509 890 T N 0.233 114.869 114.554 0.137 0.000 2.899 890 T HA 0.636 4.987 4.350 0.002 0.000 0.284 890 T C 1.706 176.468 174.700 0.103 0.000 1.004 890 T CA 0.010 62.172 62.100 0.104 0.000 1.043 890 T CB 0.918 69.843 68.868 0.095 0.000 1.013 890 T HN 0.768 nan 8.240 nan 0.000 0.518 891 A N 2.120 124.985 122.820 0.075 0.000 1.892 891 A HA 0.023 4.344 4.320 0.002 0.000 0.218 891 A C -0.039 177.581 177.584 0.061 0.000 1.188 891 A CA 1.476 53.549 52.037 0.061 0.000 0.631 891 A CB -2.171 16.858 19.000 0.049 0.000 0.822 891 A HN 0.764 nan 8.150 nan 0.000 0.447 892 P HA -0.124 nan 4.420 nan 0.000 0.216 892 P C 1.557 178.889 177.300 0.055 0.000 1.150 892 P CA 1.889 65.020 63.100 0.053 0.000 0.843 892 P CB -0.130 31.606 31.700 0.060 0.000 0.787 893 A N -0.932 121.944 122.820 0.093 0.000 2.066 893 A HA -0.071 4.250 4.320 0.002 0.000 0.218 893 A C 2.256 179.890 177.584 0.083 0.000 1.157 893 A CA 0.936 53.032 52.037 0.098 0.000 0.670 893 A CB -1.476 17.639 19.000 0.191 0.000 0.804 893 A HN 0.003 nan 8.150 nan 0.000 0.453 894 V N 0.954 120.951 119.914 0.138 0.000 2.252 894 V HA -0.208 3.913 4.120 0.002 0.000 0.249 894 V C -0.105 176.051 176.094 0.102 0.000 1.056 894 V CA 2.746 65.173 62.300 0.211 0.000 1.022 894 V CB -1.461 30.427 31.823 0.108 0.000 0.641 894 V HN 0.409 nan 8.190 nan 0.000 0.445 895 P HA -0.087 nan 4.420 nan 0.000 0.217 895 P C 1.168 178.358 177.300 -0.183 0.000 1.150 895 P CA 1.349 64.407 63.100 -0.070 0.000 0.832 895 P CB -0.099 31.562 31.700 -0.065 0.000 0.787 896 D N -0.485 119.741 120.400 -0.289 0.000 2.117 896 D HA -0.108 4.533 4.640 0.002 0.000 0.197 896 D C 2.032 177.996 176.300 -0.561 0.000 0.987 896 D CA 1.056 54.683 54.000 -0.622 0.000 0.829 896 D CB -0.517 39.541 40.800 -1.237 0.000 0.961 896 D HN 0.225 nan 8.370 nan 0.000 0.460 897 I N 0.644 120.983 120.570 -0.385 0.000 2.286 897 I HA -0.231 3.940 4.170 0.002 0.000 0.245 897 I C 2.450 178.326 176.117 -0.401 0.000 1.104 897 I CA 0.504 61.531 61.300 -0.455 0.000 1.397 897 I CB -0.100 37.457 38.000 -0.737 0.000 1.072 897 I HN 0.038 nan 8.210 nan 0.000 0.417 898 C N 0.748 119.925 119.300 -0.205 0.000 2.425 898 C HA -0.135 4.326 4.460 0.002 0.000 0.277 898 C C 3.112 178.031 174.990 -0.118 0.000 1.280 898 C CA 1.056 60.014 59.018 -0.101 0.000 1.744 898 C CB -1.254 26.474 27.740 -0.021 0.000 1.989 898 C HN 0.596 nan 8.230 nan 0.000 0.491 899 A N -0.897 121.768 122.820 -0.259 0.000 1.935 899 A HA -0.055 4.266 4.320 0.002 0.000 0.214 899 A C 1.689 179.043 177.584 -0.383 0.000 1.178 899 A CA 1.232 52.987 52.037 -0.471 0.000 0.640 899 A CB -0.395 18.148 19.000 -0.760 0.000 0.825 899 A HN 0.756 nan 8.150 nan 0.000 0.447 900 H N -1.556 117.558 119.070 0.074 0.000 3.078 900 H HA 0.358 4.915 4.556 0.002 0.000 0.263 900 H C 1.174 176.538 175.328 0.061 0.000 1.177 900 H CA 0.268 56.410 56.048 0.156 0.000 1.128 900 H CB 0.043 29.975 29.762 0.284 0.000 1.623 900 H HN 0.654 nan 8.280 nan 0.000 0.592 901 G N 1.222 110.000 108.800 -0.037 0.000 2.741 901 G HA2 -0.261 3.701 3.960 0.002 0.000 0.222 901 G HA3 -0.261 3.701 3.960 0.002 0.000 0.222 901 G C -0.680 174.110 174.900 -0.183 0.000 1.364 901 G CA -0.610 44.367 45.100 -0.205 0.000 0.866 901 G HN 0.148 nan 8.290 nan 0.000 0.555 902 F N 2.467 122.421 119.950 0.007 0.000 2.420 902 F HA 0.567 5.096 4.527 0.002 0.000 0.352 902 F C 0.945 176.777 175.800 0.055 0.000 1.108 902 F CA 0.270 58.268 58.000 -0.003 0.000 1.162 902 F CB 1.393 40.365 39.000 -0.047 0.000 1.118 902 F HN 0.896 nan 8.300 nan 0.000 0.510 903 N N 1.925 120.753 118.700 0.212 0.000 2.825 903 N HA 0.305 5.046 4.740 0.002 0.000 0.253 903 N C 0.300 175.803 175.510 -0.011 0.000 1.426 903 N CA -0.942 52.147 53.050 0.065 0.000 0.851 903 N CB 1.096 39.573 38.487 -0.017 0.000 1.470 903 N HN 0.430 nan 8.380 nan 0.000 0.517 904 R N -0.038 120.439 120.500 -0.037 0.000 2.119 904 R HA -0.158 4.183 4.340 0.002 0.000 0.246 904 R C 1.747 178.004 176.300 -0.072 0.000 1.146 904 R CA 2.484 58.567 56.100 -0.029 0.000 0.962 904 R CB -0.530 29.758 30.300 -0.020 0.000 0.863 904 R HN 0.831 nan 8.270 nan 0.000 0.442 905 S N 0.074 115.639 115.700 -0.226 0.000 2.399 905 S HA -0.102 4.369 4.470 0.002 0.000 0.231 905 S C 1.656 176.119 174.600 -0.230 0.000 1.022 905 S CA 1.037 59.055 58.200 -0.303 0.000 0.983 905 S CB -0.275 62.614 63.200 -0.518 0.000 0.803 905 S HN 0.197 nan 8.310 nan 0.000 0.480 906 F N 1.500 121.482 119.950 0.053 0.000 2.437 906 F HA 0.406 4.934 4.527 0.002 0.000 0.288 906 F C 1.690 177.546 175.800 0.093 0.000 1.085 906 F CA -1.733 56.306 58.000 0.066 0.000 1.430 906 F CB -1.111 37.924 39.000 0.058 0.000 1.120 906 F HN 0.200 nan 8.300 nan 0.000 0.556 907 C N 0.994 120.452 119.300 0.263 0.000 2.580 907 C HA 0.568 5.029 4.460 0.002 0.000 0.371 907 C C 1.421 176.517 174.990 0.178 0.000 1.308 907 C CA -1.248 57.925 59.018 0.260 0.000 2.428 907 C CB -0.049 27.822 27.740 0.218 0.000 2.529 907 C HN 0.549 nan 8.230 nan 0.000 0.657 908 G N 0.755 109.660 108.800 0.176 0.000 2.265 908 G HA2 0.162 4.124 3.960 0.002 0.000 0.240 908 G HA3 0.162 4.124 3.960 0.002 0.000 0.240 908 G C 0.422 175.355 174.900 0.056 0.000 1.270 908 G CA -0.262 44.899 45.100 0.101 0.000 0.901 908 G HN 0.860 nan 8.290 nan 0.000 0.507 909 R N 2.309 122.831 120.500 0.037 0.000 2.696 909 R HA 0.127 4.469 4.340 0.002 0.000 0.355 909 R C 0.658 176.952 176.300 -0.010 0.000 1.138 909 R CA -0.521 55.589 56.100 0.017 0.000 1.059 909 R CB 0.349 30.665 30.300 0.027 0.000 1.380 909 R HN 0.408 nan 8.270 nan 0.000 0.578 910 N N 1.407 120.089 118.700 -0.031 0.000 2.368 910 N HA 0.012 4.753 4.740 0.002 0.000 0.176 910 N C 0.438 175.884 175.510 -0.107 0.000 1.021 910 N CA 0.418 53.442 53.050 -0.044 0.000 0.888 910 N CB 0.296 38.774 38.487 -0.016 0.000 0.995 910 N HN 0.177 nan 8.380 nan 0.000 0.437 911 A N 0.699 123.374 122.820 -0.242 0.000 2.404 911 A HA 0.351 4.673 4.320 0.002 0.000 0.273 911 A C 1.001 178.427 177.584 -0.263 0.000 1.144 911 A CA 0.013 51.782 52.037 -0.446 0.000 0.806 911 A CB 0.019 18.331 19.000 -1.147 0.000 1.080 911 A HN 0.330 nan 8.150 nan 0.000 0.509 912 T N -0.341 114.150 114.554 -0.105 0.000 3.058 912 T HA 0.044 4.395 4.350 0.002 0.000 0.278 912 T C 1.303 176.033 174.700 0.050 0.000 0.974 912 T CA 0.781 62.906 62.100 0.042 0.000 0.893 912 T CB -0.194 68.689 68.868 0.024 0.000 1.138 912 T HN 0.523 nan 8.240 nan 0.000 0.529 913 V N 0.895 120.754 119.914 -0.092 0.000 2.407 913 V HA -0.042 4.079 4.120 0.002 0.000 0.248 913 V C 1.089 177.015 176.094 -0.280 0.000 1.055 913 V CA 1.404 63.533 62.300 -0.285 0.000 1.049 913 V CB -0.557 30.929 31.823 -0.562 0.000 0.662 913 V HN 0.687 nan 8.190 nan 0.000 0.455 914 Y N 0.678 121.118 120.300 0.235 0.000 2.607 914 Y HA 0.651 5.203 4.550 0.002 0.000 0.266 914 Y C 0.809 176.791 175.900 0.136 0.000 1.178 914 Y CA -0.296 57.877 58.100 0.122 0.000 1.226 914 Y CB 0.123 38.590 38.460 0.011 0.000 1.144 914 Y HN 0.360 nan 8.280 nan 0.000 0.528 915 G N 0.400 109.388 108.800 0.313 0.000 2.459 915 G HA2 -0.100 3.861 3.960 0.002 0.000 0.685 915 G HA3 -0.100 3.861 3.960 0.002 0.000 0.685 915 G C -0.804 174.305 174.900 0.348 0.000 1.303 915 G CA -1.291 44.019 45.100 0.349 0.000 0.907 915 G HN 0.083 nan 8.290 nan 0.000 0.632 916 K N 1.045 121.660 120.400 0.359 0.000 2.518 916 K HA 0.476 4.797 4.320 0.002 0.000 0.244 916 K C 0.917 177.633 176.600 0.193 0.000 1.232 916 K CA 0.450 56.893 56.287 0.261 0.000 1.189 916 K CB 0.503 33.121 32.500 0.197 0.000 1.737 916 K HN 0.844 nan 8.250 nan 0.000 0.333 917 G N -0.253 108.514 108.800 -0.055 0.000 3.243 917 G HA2 0.410 4.371 3.960 0.002 0.000 0.248 917 G HA3 0.410 4.371 3.960 0.002 0.000 0.248 917 G C -1.035 173.781 174.900 -0.140 0.000 1.267 917 G CA -0.438 44.396 45.100 -0.444 0.000 0.906 917 G HN 0.095 nan 8.290 nan 0.000 0.592 918 V N 0.517 120.300 119.914 -0.219 0.000 2.427 918 V HA 0.406 4.527 4.120 0.002 0.000 0.286 918 V C -1.173 174.851 176.094 -0.117 0.000 1.034 918 V CA -0.591 61.655 62.300 -0.089 0.000 0.893 918 V CB 0.864 32.608 31.823 -0.133 0.000 0.982 918 V HN 0.460 nan 8.190 nan 0.000 0.452 919 Y N 4.402 124.546 120.300 -0.261 0.000 2.323 919 Y HA 0.657 5.209 4.550 0.002 0.000 0.331 919 Y C -0.227 175.481 175.900 -0.320 0.000 1.092 919 Y CA -0.810 57.181 58.100 -0.181 0.000 1.150 919 Y CB 1.280 39.645 38.460 -0.157 0.000 1.200 919 Y HN 0.487 nan 8.280 nan 0.000 0.472 920 F N 1.153 121.153 119.950 0.083 0.000 2.563 920 F HA 0.773 5.301 4.527 0.002 0.000 0.316 920 F C -0.152 175.720 175.800 0.119 0.000 1.076 920 F CA -1.113 56.934 58.000 0.078 0.000 0.921 920 F CB 1.773 40.745 39.000 -0.046 0.000 1.209 920 F HN 0.476 nan 8.300 nan 0.000 0.462 921 A N 2.521 125.532 122.820 0.318 0.000 2.330 921 A HA 0.471 4.792 4.320 0.002 0.000 0.327 921 A C 0.750 178.525 177.584 0.318 0.000 1.155 921 A CA -0.650 51.545 52.037 0.264 0.000 0.803 921 A CB 1.325 20.443 19.000 0.198 0.000 1.208 921 A HN 0.887 nan 8.150 nan 0.000 0.477 922 K N 0.527 121.087 120.400 0.267 0.000 2.147 922 K HA -0.056 4.265 4.320 0.002 0.000 0.205 922 K C 0.136 176.918 176.600 0.305 0.000 1.049 922 K CA 1.105 57.539 56.287 0.244 0.000 0.936 922 K CB 0.030 32.645 32.500 0.192 0.000 0.722 922 K HN 0.655 nan 8.250 nan 0.000 0.446 923 R N -0.639 120.000 120.500 0.230 0.000 2.437 923 R HA 0.283 4.624 4.340 0.002 0.000 0.310 923 R C 0.561 176.843 176.300 -0.031 0.000 0.955 923 R CA -0.257 55.908 56.100 0.107 0.000 0.851 923 R CB 1.595 31.914 30.300 0.032 0.000 1.161 923 R HN -0.020 nan 8.270 nan 0.000 0.446 924 A N 1.912 124.489 122.820 -0.406 0.000 2.024 924 A HA -0.208 4.113 4.320 0.002 0.000 0.220 924 A C 2.030 179.423 177.584 -0.317 0.000 1.164 924 A CA 2.041 53.702 52.037 -0.627 0.000 0.643 924 A CB -0.447 17.854 19.000 -1.165 0.000 0.806 924 A HN 0.847 nan 8.150 nan 0.000 0.451 925 S N -0.411 115.145 115.700 -0.241 0.000 2.402 925 S HA -0.187 4.284 4.470 0.002 0.000 0.233 925 S C 1.755 176.332 174.600 -0.039 0.000 1.030 925 S CA 1.538 59.654 58.200 -0.139 0.000 1.003 925 S CB -0.500 62.644 63.200 -0.095 0.000 0.813 925 S HN 0.436 nan 8.310 nan 0.000 0.477 926 L N 1.906 123.133 121.223 0.007 0.000 2.068 926 L HA 0.182 4.523 4.340 0.002 0.000 0.204 926 L C 2.443 179.415 176.870 0.170 0.000 1.076 926 L CA 1.819 56.720 54.840 0.101 0.000 0.753 926 L CB -1.261 40.858 42.059 0.099 0.000 0.910 926 L HN 0.297 nan 8.230 nan 0.000 0.439 927 S N -0.609 115.154 115.700 0.105 0.000 2.423 927 S HA -0.103 4.368 4.470 0.002 0.000 0.231 927 S C 1.871 176.553 174.600 0.136 0.000 1.014 927 S CA 1.223 59.503 58.200 0.133 0.000 0.965 927 S CB -0.523 62.760 63.200 0.138 0.000 0.785 927 S HN 0.508 nan 8.310 nan 0.000 0.495 928 V N -0.052 119.898 119.914 0.061 0.000 3.305 928 V HA 0.030 4.151 4.120 0.002 0.000 0.269 928 V C 0.515 176.629 176.094 0.034 0.000 1.157 928 V CA 0.351 62.669 62.300 0.030 0.000 1.157 928 V CB -1.062 30.730 31.823 -0.051 0.000 0.772 928 V HN 0.367 nan 8.190 nan 0.000 0.498 929 Q N 1.236 121.077 119.800 0.068 0.000 2.330 929 Q HA 0.032 4.373 4.340 0.002 0.000 0.279 929 Q C 0.696 176.688 176.000 -0.013 0.000 1.024 929 Q CA 0.243 56.059 55.803 0.023 0.000 0.900 929 Q CB 0.813 29.529 28.738 -0.038 0.000 1.221 929 Q HN 0.377 nan 8.270 nan 0.000 0.396 930 D N 2.040 122.445 120.400 0.010 0.000 2.182 930 D HA -0.184 4.457 4.640 0.002 0.000 0.201 930 D C 1.759 178.006 176.300 -0.088 0.000 0.986 930 D CA 1.261 55.269 54.000 0.014 0.000 0.847 930 D CB 0.038 40.858 40.800 0.034 0.000 0.942 930 D HN 0.572 nan 8.370 nan 0.000 0.467 931 R N -0.476 119.877 120.500 -0.246 0.000 2.193 931 R HA -0.152 4.189 4.340 0.002 0.000 0.229 931 R C 1.229 177.312 176.300 -0.360 0.000 1.110 931 R CA 1.159 57.038 56.100 -0.368 0.000 0.988 931 R CB -0.468 29.488 30.300 -0.574 0.000 0.871 931 R HN 0.266 nan 8.270 nan 0.000 0.458 932 Y N 0.711 120.998 120.300 -0.022 0.000 2.559 932 Y HA 0.218 4.769 4.550 0.002 0.000 0.279 932 Y C 1.035 176.910 175.900 -0.042 0.000 1.117 932 Y CA -0.095 57.974 58.100 -0.052 0.000 1.263 932 Y CB 0.543 38.959 38.460 -0.073 0.000 1.230 932 Y HN 0.102 nan 8.280 nan 0.000 0.528 933 S N 1.140 116.909 115.700 0.116 0.000 2.078 933 S HA 0.390 4.861 4.470 0.002 0.000 0.168 933 S C -3.124 171.517 174.600 0.068 0.000 1.542 933 S CA -1.501 56.748 58.200 0.082 0.000 1.223 933 S CB 0.413 63.659 63.200 0.077 0.000 1.152 933 S HN -0.124 nan 8.310 nan 0.000 0.452 934 P HA 0.290 nan 4.420 nan 0.000 0.268 934 P C -2.713 174.626 177.300 0.064 0.000 1.205 934 P CA -1.123 62.007 63.100 0.050 0.000 0.771 934 P CB -0.496 31.222 31.700 0.031 0.000 0.858 935 P HA 0.051 nan 4.420 nan 0.000 0.269 935 P C 0.197 177.527 177.300 0.049 0.000 1.209 935 P CA 0.079 63.226 63.100 0.079 0.000 0.776 935 P CB 0.230 31.984 31.700 0.091 0.000 0.876 936 N N 1.533 120.261 118.700 0.048 0.000 2.443 936 N HA 0.188 4.929 4.740 0.002 0.000 0.294 936 N C 1.227 176.731 175.510 -0.009 0.000 1.289 936 N CA -0.116 52.948 53.050 0.023 0.000 0.966 936 N CB -0.766 37.740 38.487 0.031 0.000 1.122 936 N HN 0.263 nan 8.380 nan 0.000 0.569 937 A N -0.282 122.525 122.820 -0.023 0.000 1.903 937 A HA -0.239 4.082 4.320 0.002 0.000 0.219 937 A C 1.346 178.882 177.584 -0.080 0.000 1.191 937 A CA 2.290 54.303 52.037 -0.041 0.000 0.638 937 A CB -1.351 17.627 19.000 -0.036 0.000 0.823 937 A HN 0.814 nan 8.150 nan 0.000 0.451 938 D N -1.351 118.959 120.400 -0.150 0.000 2.378 938 D HA 0.328 4.970 4.640 0.002 0.000 0.227 938 D C 1.208 177.351 176.300 -0.261 0.000 1.012 938 D CA 1.072 54.903 54.000 -0.280 0.000 0.905 938 D CB -0.137 40.319 40.800 -0.575 0.000 0.895 938 D HN 0.666 nan 8.370 nan 0.000 0.532 939 G N 0.670 109.404 108.800 -0.109 0.000 2.160 939 G HA2 -0.310 3.651 3.960 0.002 0.000 0.251 939 G HA3 -0.310 3.651 3.960 0.002 0.000 0.251 939 G C -0.222 174.741 174.900 0.106 0.000 1.008 939 G CA -0.227 44.877 45.100 0.006 0.000 0.724 939 G HN 0.524 nan 8.290 nan 0.000 0.514 940 H N 0.223 119.309 119.070 0.027 0.000 2.502 940 H HA 0.508 5.065 4.556 0.002 0.000 0.327 940 H C 0.273 175.607 175.328 0.009 0.000 1.099 940 H CA -0.357 55.697 56.048 0.012 0.000 1.323 940 H CB 0.868 30.628 29.762 -0.004 0.000 1.450 940 H HN 0.220 nan 8.280 nan 0.000 0.502 941 K N 1.744 122.212 120.400 0.114 0.000 2.270 941 K HA 0.567 4.888 4.320 0.002 0.000 0.255 941 K C -1.034 175.555 176.600 -0.017 0.000 0.936 941 K CA -0.855 55.462 56.287 0.050 0.000 0.809 941 K CB 2.260 34.784 32.500 0.041 0.000 1.131 941 K HN 0.537 nan 8.250 nan 0.000 0.427 942 A N 2.495 125.305 122.820 -0.018 0.000 2.249 942 A HA 0.504 4.825 4.320 0.002 0.000 0.314 942 A C -0.711 176.838 177.584 -0.059 0.000 1.290 942 A CA -0.623 51.357 52.037 -0.095 0.000 0.893 942 A CB 0.444 19.394 19.000 -0.084 0.000 1.165 942 A HN 0.430 nan 8.150 nan 0.000 0.530 943 V N 3.870 123.720 119.914 -0.107 0.000 2.409 943 V HA 0.332 4.453 4.120 0.002 0.000 0.290 943 V C -0.748 175.363 176.094 0.029 0.000 1.017 943 V CA -0.376 61.951 62.300 0.045 0.000 0.841 943 V CB 0.816 32.711 31.823 0.119 0.000 1.003 943 V HN 0.765 nan 8.190 nan 0.000 0.426 944 F N 3.424 123.530 119.950 0.259 0.000 2.418 944 F HA 0.434 4.962 4.527 0.002 0.000 0.341 944 F C 0.504 176.506 175.800 0.337 0.000 1.120 944 F CA -0.020 58.169 58.000 0.316 0.000 1.232 944 F CB 1.189 40.497 39.000 0.512 0.000 1.175 944 F HN 0.184 nan 8.300 nan 0.000 0.569 945 V N 2.452 122.634 119.914 0.448 0.000 2.483 945 V HA 0.824 4.945 4.120 0.002 0.000 0.295 945 V C -0.166 176.072 176.094 0.239 0.000 1.035 945 V CA -0.772 61.665 62.300 0.229 0.000 0.896 945 V CB 1.241 33.155 31.823 0.153 0.000 0.986 945 V HN 0.899 nan 8.190 nan 0.000 0.447 946 A N 4.635 127.495 122.820 0.067 0.000 2.475 946 A HA 0.815 5.136 4.320 0.002 0.000 0.301 946 A C -0.606 176.873 177.584 -0.174 0.000 1.059 946 A CA -0.927 51.111 52.037 0.001 0.000 0.710 946 A CB 1.550 20.553 19.000 0.005 0.000 1.288 946 A HN 0.782 nan 8.150 nan 0.000 0.408 947 R N 0.649 121.013 120.500 -0.226 0.000 2.221 947 R HA 0.542 4.883 4.340 0.002 0.000 0.327 947 R C -1.194 174.953 176.300 -0.256 0.000 1.033 947 R CA -0.291 55.671 56.100 -0.230 0.000 0.887 947 R CB 1.384 31.546 30.300 -0.231 0.000 1.057 947 R HN 0.408 nan 8.270 nan 0.000 0.455 948 V N 5.442 125.200 119.914 -0.260 0.000 2.487 948 V HA 0.246 4.367 4.120 0.002 0.000 0.298 948 V C 0.052 175.998 176.094 -0.247 0.000 1.028 948 V CA -0.802 61.281 62.300 -0.362 0.000 0.860 948 V CB 1.889 33.281 31.823 -0.718 0.000 0.991 948 V HN 0.663 nan 8.190 nan 0.000 0.427 949 L N 4.826 125.911 121.223 -0.231 0.000 2.387 949 L HA 0.161 4.502 4.340 0.002 0.000 0.267 949 L C 1.813 178.524 176.870 -0.265 0.000 1.197 949 L CA -0.053 54.599 54.840 -0.314 0.000 1.070 949 L CB 0.274 41.986 42.059 -0.578 0.000 1.349 949 L HN 0.949 nan 8.230 nan 0.000 0.422 950 T N -1.878 112.536 114.554 -0.233 0.000 2.951 950 T HA 0.057 4.408 4.350 0.002 0.000 0.268 950 T C 1.494 176.218 174.700 0.041 0.000 1.073 950 T CA 0.412 62.432 62.100 -0.132 0.000 1.134 950 T CB -0.063 68.596 68.868 -0.349 0.000 0.884 950 T HN 0.677 nan 8.240 nan 0.000 0.479 951 G N 2.400 111.193 108.800 -0.012 0.000 2.634 951 G HA2 -0.272 3.689 3.960 0.002 0.000 0.309 951 G HA3 -0.272 3.689 3.960 0.002 0.000 0.309 951 G C -0.733 174.186 174.900 0.031 0.000 1.265 951 G CA 0.299 45.409 45.100 0.017 0.000 0.998 951 G HN 0.577 nan 8.290 nan 0.000 0.551 952 D N 1.610 122.037 120.400 0.044 0.000 2.316 952 D HA 0.512 5.153 4.640 0.002 0.000 0.245 952 D C 0.165 176.533 176.300 0.113 0.000 1.171 952 D CA 0.316 54.315 54.000 -0.002 0.000 0.856 952 D CB 0.386 41.267 40.800 0.135 0.000 1.090 952 D HN 0.499 nan 8.370 nan 0.000 0.476 953 Y N -0.209 120.135 120.300 0.075 0.000 2.419 953 Y HA 0.738 5.290 4.550 0.002 0.000 0.328 953 Y C 0.573 176.155 175.900 -0.529 0.000 1.162 953 Y CA -1.437 56.633 58.100 -0.051 0.000 1.174 953 Y CB 1.203 39.721 38.460 0.096 0.000 1.228 953 Y HN 0.239 nan 8.280 nan 0.000 0.473 954 G N 0.781 109.242 108.800 -0.565 0.000 2.533 954 G HA2 0.421 4.383 3.960 0.002 0.000 0.304 954 G HA3 0.421 4.383 3.960 0.002 0.000 0.304 954 G C -1.666 173.062 174.900 -0.286 0.000 1.263 954 G CA -1.242 43.301 45.100 -0.928 0.000 0.964 954 G HN 0.698 nan 8.290 nan 0.000 0.479 955 Q N 0.283 119.955 119.800 -0.212 0.000 2.263 955 Q HA 0.421 4.762 4.340 0.002 0.000 0.289 955 Q C 0.737 176.718 176.000 -0.032 0.000 1.061 955 Q CA 0.466 56.201 55.803 -0.113 0.000 0.927 955 Q CB 0.392 29.090 28.738 -0.066 0.000 1.154 955 Q HN 0.699 nan 8.270 nan 0.000 0.378 956 G N 4.467 113.261 108.800 -0.010 0.000 2.527 956 G HA2 0.434 4.395 3.960 0.002 0.000 0.248 956 G HA3 0.434 4.395 3.960 0.002 0.000 0.248 956 G C -0.758 174.271 174.900 0.214 0.000 1.231 956 G CA -0.658 44.528 45.100 0.144 0.000 0.838 956 G HN 0.678 nan 8.290 nan 0.000 0.570 957 R N 0.449 121.061 120.500 0.187 0.000 2.670 957 R HA 0.308 4.649 4.340 0.002 0.000 0.289 957 R C 0.072 176.452 176.300 0.134 0.000 0.965 957 R CA -0.941 55.245 56.100 0.145 0.000 0.899 957 R CB 2.317 32.673 30.300 0.093 0.000 1.173 957 R HN 0.823 nan 8.270 nan 0.000 0.456 958 R N 0.654 121.208 120.500 0.090 0.000 2.538 958 R HA 0.128 4.469 4.340 0.002 0.000 0.282 958 R C 0.507 176.847 176.300 0.067 0.000 1.009 958 R CA 0.852 56.986 56.100 0.055 0.000 1.063 958 R CB 0.041 30.349 30.300 0.013 0.000 0.945 958 R HN 0.892 nan 8.270 nan 0.000 0.414 959 G N 1.658 110.505 108.800 0.080 0.000 2.184 959 G HA2 -0.304 3.657 3.960 0.002 0.000 0.264 959 G HA3 -0.304 3.657 3.960 0.002 0.000 0.264 959 G C -0.054 174.899 174.900 0.089 0.000 0.975 959 G CA 0.235 45.380 45.100 0.076 0.000 0.642 959 G HN 0.547 nan 8.290 nan 0.000 0.536 960 L N 0.248 121.535 121.223 0.106 0.000 2.410 960 L HA 0.645 4.986 4.340 0.002 0.000 0.273 960 L C 1.669 178.605 176.870 0.110 0.000 1.152 960 L CA 0.206 55.092 54.840 0.077 0.000 0.855 960 L CB 1.051 43.143 42.059 0.055 0.000 1.129 960 L HN 0.141 nan 8.230 nan 0.000 0.463 961 R N 2.838 123.366 120.500 0.046 0.000 2.275 961 R HA 0.363 4.704 4.340 0.002 0.000 0.199 961 R C -0.173 176.089 176.300 -0.063 0.000 0.989 961 R CA 0.850 56.992 56.100 0.071 0.000 1.016 961 R CB 0.074 30.392 30.300 0.031 0.000 0.918 961 R HN 0.756 nan 8.270 nan 0.000 0.473 962 A N -0.424 122.188 122.820 -0.347 0.000 2.486 962 A HA 0.730 5.051 4.320 0.002 0.000 0.289 962 A C -2.706 174.190 177.584 -1.147 0.000 1.176 962 A CA -1.945 49.597 52.037 -0.825 0.000 0.757 962 A CB 1.092 19.855 19.000 -0.395 0.000 1.337 962 A HN -0.030 nan 8.150 nan 0.000 0.423 963 P HA 0.273 nan 4.420 nan 0.000 0.270 963 P C -2.575 174.623 177.300 -0.169 0.000 1.223 963 P CA -0.926 61.875 63.100 -0.498 0.000 0.785 963 P CB -0.313 31.301 31.700 -0.143 0.000 0.923 964 P HA 0.095 nan 4.420 nan 0.000 0.272 964 P C -0.310 177.056 177.300 0.111 0.000 1.230 964 P CA 0.011 63.155 63.100 0.073 0.000 0.788 964 P CB 0.531 32.304 31.700 0.121 0.000 0.949 965 L N 2.647 123.896 121.223 0.043 0.000 2.453 965 L HA 0.120 4.461 4.340 0.002 0.000 0.272 965 L C 2.239 179.073 176.870 -0.060 0.000 1.182 965 L CA 0.001 54.827 54.840 -0.024 0.000 0.858 965 L CB 0.026 42.072 42.059 -0.022 0.000 1.120 965 L HN 0.369 nan 8.230 nan 0.000 0.474 966 R N 2.271 122.593 120.500 -0.297 0.000 2.115 966 R HA 0.098 4.439 4.340 0.002 0.000 0.226 966 R C 0.969 177.123 176.300 -0.244 0.000 1.100 966 R CA 0.486 56.230 56.100 -0.594 0.000 0.980 966 R CB -0.147 29.587 30.300 -0.942 0.000 0.875 966 R HN 0.978 nan 8.270 nan 0.000 0.445 967 G N 0.390 109.131 108.800 -0.098 0.000 2.725 967 G HA2 -0.200 3.761 3.960 0.002 0.000 0.220 967 G HA3 -0.200 3.761 3.960 0.002 0.000 0.220 967 G C -1.916 173.022 174.900 0.063 0.000 1.357 967 G CA -0.317 44.786 45.100 0.005 0.000 0.866 967 G HN 0.081 nan 8.290 nan 0.000 0.548 968 P HA 0.063 nan 4.420 nan 0.000 0.225 968 P C 1.533 178.861 177.300 0.047 0.000 1.156 968 P CA 1.763 64.892 63.100 0.048 0.000 0.787 968 P CB -0.189 31.528 31.700 0.028 0.000 0.802 969 G N -0.533 108.317 108.800 0.083 0.000 3.234 969 G HA2 -0.001 3.960 3.960 0.002 0.000 0.221 969 G HA3 -0.001 3.960 3.960 0.002 0.000 0.221 969 G C 0.122 174.827 174.900 -0.325 0.000 1.229 969 G CA 0.015 45.063 45.100 -0.086 0.000 0.909 969 G HN 0.369 nan 8.290 nan 0.000 0.510 970 H N -1.389 117.645 119.070 -0.060 0.000 2.954 970 H HA 0.121 4.678 4.556 0.002 0.000 0.361 970 H C -0.098 175.183 175.328 -0.077 0.000 1.122 970 H CA -0.690 55.308 56.048 -0.083 0.000 1.217 970 H CB 2.239 31.917 29.762 -0.140 0.000 1.776 970 H HN -0.102 nan 8.280 nan 0.000 0.533 971 V N 3.648 123.579 119.914 0.029 0.000 2.548 971 V HA 0.009 4.131 4.120 0.002 0.000 0.249 971 V C 0.880 176.970 176.094 -0.007 0.000 1.055 971 V CA 1.070 63.369 62.300 -0.001 0.000 1.065 971 V CB -0.140 31.674 31.823 -0.016 0.000 0.681 971 V HN 0.408 nan 8.190 nan 0.000 0.462 972 L N -0.398 120.819 121.223 -0.010 0.000 2.418 972 L HA 0.192 4.533 4.340 0.002 0.000 0.265 972 L C 1.113 177.932 176.870 -0.085 0.000 1.143 972 L CA -0.217 54.593 54.840 -0.050 0.000 0.809 972 L CB 1.043 43.062 42.059 -0.066 0.000 1.124 972 L HN 0.224 nan 8.230 nan 0.000 0.456 973 L N 1.347 122.521 121.223 -0.082 0.000 2.102 973 L HA 0.128 4.469 4.340 0.002 0.000 0.202 973 L C 0.793 177.581 176.870 -0.138 0.000 1.076 973 L CA 1.453 56.240 54.840 -0.088 0.000 0.761 973 L CB -0.024 42.001 42.059 -0.057 0.000 0.921 973 L HN 0.494 nan 8.230 nan 0.000 0.444 974 R N -2.044 118.375 120.500 -0.135 0.000 2.807 974 R HA 0.322 4.664 4.340 0.002 0.000 0.276 974 R C -1.161 175.046 176.300 -0.156 0.000 0.979 974 R CA -0.968 55.053 56.100 -0.132 0.000 0.928 974 R CB 1.110 31.370 30.300 -0.067 0.000 1.191 974 R HN -0.123 nan 8.270 nan 0.000 0.471 975 Y N 1.028 121.293 120.300 -0.058 0.000 2.546 975 Y HA -0.152 4.399 4.550 0.001 0.000 0.351 975 Y C 1.602 177.531 175.900 0.048 0.000 1.266 975 Y CA 0.685 58.774 58.100 -0.019 0.000 1.487 975 Y CB 0.409 38.866 38.460 -0.004 0.000 1.365 975 Y HN 0.601 nan 8.280 nan 0.000 0.642 976 D N -0.556 120.009 120.400 0.275 0.000 2.194 976 D HA -0.032 4.610 4.640 0.002 0.000 0.204 976 D C 0.327 176.805 176.300 0.298 0.000 0.964 976 D CA 1.298 55.450 54.000 0.253 0.000 0.846 976 D CB 0.111 41.030 40.800 0.198 0.000 0.962 976 D HN 0.424 nan 8.370 nan 0.000 0.490 977 S N -1.118 114.773 115.700 0.319 0.000 2.656 977 S HA 0.727 5.198 4.470 0.002 0.000 0.273 977 S C -1.084 173.710 174.600 0.323 0.000 1.168 977 S CA -0.948 57.461 58.200 0.348 0.000 0.817 977 S CB 2.509 65.873 63.200 0.274 0.000 1.146 977 S HN 0.075 nan 8.310 nan 0.000 0.475 978 A N 1.403 124.404 122.820 0.301 0.000 2.330 978 A HA 0.907 5.228 4.320 0.002 0.000 0.329 978 A C -0.232 177.323 177.584 -0.048 0.000 1.135 978 A CA -0.876 51.248 52.037 0.146 0.000 0.817 978 A CB 1.418 20.549 19.000 0.217 0.000 1.269 978 A HN 1.440 nan 8.150 nan 0.000 0.469 979 M N 0.511 119.971 119.600 -0.233 0.000 2.667 979 M HA 0.431 4.912 4.480 0.002 0.000 0.286 979 M C -0.789 175.077 176.300 -0.724 0.000 1.270 979 M CA -0.439 54.503 55.300 -0.597 0.000 0.826 979 M CB 1.225 33.321 32.600 -0.841 0.000 1.743 979 M HN 0.682 nan 8.290 nan 0.000 0.460 980 D N 0.755 120.593 120.400 -0.937 0.000 2.162 980 D HA 0.076 4.717 4.640 0.002 0.000 0.203 980 D C 0.521 176.413 176.300 -0.680 0.000 0.967 980 D CA 0.620 53.835 54.000 -1.308 0.000 0.840 980 D CB 0.167 40.401 40.800 -0.943 0.000 0.972 980 D HN 0.604 nan 8.370 nan 0.000 0.482 981 C N -0.484 118.544 119.300 -0.452 0.000 3.181 981 C HA 0.367 4.828 4.460 0.002 0.000 0.362 981 C C 1.005 175.883 174.990 -0.186 0.000 1.125 981 C CA -0.960 57.912 59.018 -0.243 0.000 1.265 981 C CB 0.401 28.044 27.740 -0.162 0.000 1.632 981 C HN 0.190 nan 8.230 nan 0.000 0.525 982 I N 3.147 123.663 120.570 -0.090 0.000 2.614 982 I HA 0.116 4.287 4.170 0.002 0.000 0.258 982 I C 1.142 177.256 176.117 -0.004 0.000 1.189 982 I CA 1.225 62.520 61.300 -0.008 0.000 1.462 982 I CB -0.168 37.841 38.000 0.016 0.000 1.092 982 I HN 0.772 nan 8.210 nan 0.000 0.442 983 C N 3.212 122.494 119.300 -0.030 0.000 2.349 983 C HA 0.306 4.767 4.460 0.002 0.000 0.348 983 C C 0.695 175.662 174.990 -0.039 0.000 1.223 983 C CA -0.404 58.603 59.018 -0.019 0.000 1.746 983 C CB -1.738 25.993 27.740 -0.015 0.000 2.360 983 C HN 0.610 nan 8.230 nan 0.000 0.533 984 Q N 4.344 124.132 119.800 -0.020 0.000 2.434 984 Q HA -0.156 4.185 4.340 0.002 0.000 0.366 984 Q C -2.082 173.866 176.000 -0.086 0.000 1.398 984 Q CA 0.243 56.030 55.803 -0.027 0.000 1.074 984 Q CB -0.697 28.030 28.738 -0.018 0.000 1.236 984 Q HN 0.690 nan 8.270 nan 0.000 0.329 985 P HA -0.045 nan 4.420 nan 0.000 0.267 985 P C 0.286 177.418 177.300 -0.281 0.000 1.205 985 P CA 0.371 63.264 63.100 -0.344 0.000 0.765 985 P CB 1.363 32.742 31.700 -0.535 0.000 0.828 986 S N 2.127 117.628 115.700 -0.332 0.000 2.604 986 S HA 0.272 4.744 4.470 0.002 0.000 0.235 986 S C 0.420 174.924 174.600 -0.161 0.000 1.043 986 S CA -0.198 57.912 58.200 -0.150 0.000 0.997 986 S CB -0.020 63.138 63.200 -0.071 0.000 0.956 986 S HN 0.336 nan 8.310 nan 0.000 0.535 987 I N 1.516 121.828 120.570 -0.431 0.000 2.582 987 I HA 0.549 4.720 4.170 0.002 0.000 0.292 987 I C -1.676 174.024 176.117 -0.695 0.000 1.066 987 I CA -0.917 60.206 61.300 -0.295 0.000 1.053 987 I CB 2.202 40.133 38.000 -0.116 0.000 1.241 987 I HN 0.076 nan 8.210 nan 0.000 0.421 988 F N 4.758 124.631 119.950 -0.128 0.000 2.540 988 F HA 0.578 5.106 4.527 0.001 0.000 0.317 988 F C -0.311 175.379 175.800 -0.184 0.000 1.104 988 F CA -0.951 56.944 58.000 -0.177 0.000 0.913 988 F CB 2.089 40.987 39.000 -0.170 0.000 1.170 988 F HN -0.060 nan 8.300 nan 0.000 0.450 989 V N 4.714 124.556 119.914 -0.120 0.000 2.417 989 V HA 0.567 4.689 4.120 0.002 0.000 0.291 989 V C -0.162 175.776 176.094 -0.260 0.000 1.024 989 V CA -0.707 61.362 62.300 -0.384 0.000 0.861 989 V CB 1.492 32.924 31.823 -0.652 0.000 0.985 989 V HN 0.634 nan 8.190 nan 0.000 0.436 990 I N 0.271 120.662 120.570 -0.299 0.000 2.693 990 I HA 0.657 4.828 4.170 0.002 0.000 0.303 990 I C -0.444 175.458 176.117 -0.359 0.000 1.025 990 I CA -0.282 60.935 61.300 -0.138 0.000 1.086 990 I CB 2.123 40.127 38.000 0.007 0.000 1.268 990 I HN 0.394 nan 8.210 nan 0.000 0.440 991 F N 0.774 120.758 119.950 0.056 0.000 2.746 991 F HA 0.367 4.895 4.527 0.002 0.000 0.320 991 F C 0.322 176.054 175.800 -0.113 0.000 1.097 991 F CA -0.284 57.697 58.000 -0.031 0.000 1.195 991 F CB 0.226 39.171 39.000 -0.092 0.000 1.056 991 F HN 0.481 nan 8.300 nan 0.000 0.562 992 H N -0.082 119.140 119.070 0.255 0.000 2.492 992 H HA 0.212 4.769 4.556 0.002 0.000 0.345 992 H C 0.399 175.838 175.328 0.186 0.000 1.136 992 H CA -0.700 55.482 56.048 0.224 0.000 1.202 992 H CB 1.235 31.185 29.762 0.312 0.000 1.524 992 H HN -0.016 nan 8.280 nan 0.000 0.506 993 D N 0.154 120.731 120.400 0.296 0.000 2.363 993 D HA -0.116 4.526 4.640 0.002 0.000 0.220 993 D C 1.331 177.761 176.300 0.217 0.000 0.994 993 D CA 0.677 54.810 54.000 0.221 0.000 0.890 993 D CB -0.097 40.798 40.800 0.158 0.000 0.906 993 D HN 0.576 nan 8.370 nan 0.000 0.530 994 T N -3.922 110.791 114.554 0.266 0.000 3.145 994 T HA 0.112 4.463 4.350 0.002 0.000 0.255 994 T C 1.392 176.256 174.700 0.275 0.000 1.039 994 T CA -0.316 61.941 62.100 0.262 0.000 0.928 994 T CB 0.129 69.149 68.868 0.253 0.000 1.029 994 T HN 0.102 nan 8.240 nan 0.000 0.554 995 Q N 0.666 120.569 119.800 0.171 0.000 2.424 995 Q HA 0.450 4.791 4.340 0.002 0.000 0.204 995 Q C 0.358 176.354 176.000 -0.006 0.000 0.933 995 Q CA 0.110 55.828 55.803 -0.143 0.000 0.929 995 Q CB 0.315 28.994 28.738 -0.099 0.000 1.037 995 Q HN 0.690 nan 8.270 nan 0.000 0.511 996 A N 0.872 123.742 122.820 0.083 0.000 2.381 996 A HA 0.515 4.836 4.320 0.002 0.000 0.299 996 A C -1.758 175.840 177.584 0.022 0.000 1.049 996 A CA -0.625 51.371 52.037 -0.067 0.000 0.715 996 A CB 1.273 20.071 19.000 -0.337 0.000 1.222 996 A HN 0.206 nan 8.150 nan 0.000 0.428 997 L N 4.852 125.902 121.223 -0.289 0.000 2.295 997 L HA 0.588 4.930 4.340 0.002 0.000 0.281 997 L C -2.425 174.385 176.870 -0.100 0.000 1.018 997 L CA -2.098 52.539 54.840 -0.338 0.000 0.841 997 L CB 1.285 42.808 42.059 -0.893 0.000 1.218 997 L HN 0.398 nan 8.230 nan 0.000 0.424 998 P HA 0.177 nan 4.420 nan 0.000 0.271 998 P C 0.142 177.448 177.300 0.010 0.000 1.226 998 P CA -0.064 63.118 63.100 0.136 0.000 0.765 998 P CB 0.667 32.292 31.700 -0.126 0.000 0.835 999 T N 0.042 114.607 114.554 0.018 0.000 3.038 999 T HA 0.134 4.485 4.350 0.002 0.000 0.244 999 T C 0.205 174.639 174.700 -0.443 0.000 1.016 999 T CA 0.497 62.479 62.100 -0.197 0.000 1.098 999 T CB -0.350 68.430 68.868 -0.148 0.000 0.954 999 T HN 0.458 nan 8.240 nan 0.000 0.469 1000 H N -0.331 118.807 119.070 0.114 0.000 2.961 1000 H HA 0.709 5.266 4.556 0.002 0.000 0.371 1000 H C -1.797 173.571 175.328 0.067 0.000 1.190 1000 H CA -0.942 55.142 56.048 0.061 0.000 1.138 1000 H CB 1.989 31.744 29.762 -0.013 0.000 1.816 1000 H HN 0.191 nan 8.280 nan 0.000 0.551 1001 L N 2.676 123.918 121.223 0.031 0.000 2.325 1001 L HA 0.529 4.871 4.340 0.002 0.000 0.281 1001 L C -1.388 175.342 176.870 -0.233 0.000 1.004 1001 L CA -0.233 54.443 54.840 -0.272 0.000 0.823 1001 L CB 0.587 42.355 42.059 -0.486 0.000 1.236 1001 L HN 0.600 nan 8.230 nan 0.000 0.415 1002 I N 4.713 125.106 120.570 -0.295 0.000 2.312 1002 I HA 0.289 4.460 4.170 0.002 0.000 0.290 1002 I C -0.167 175.739 176.117 -0.351 0.000 1.008 1002 I CA -0.290 60.777 61.300 -0.388 0.000 1.226 1002 I CB 1.431 39.043 38.000 -0.646 0.000 1.371 1002 I HN 0.585 nan 8.210 nan 0.000 0.468 1003 T N 5.767 120.138 114.554 -0.304 0.000 2.767 1003 T HA 0.437 4.789 4.350 0.002 0.000 0.288 1003 T C -0.161 174.378 174.700 -0.268 0.000 0.963 1003 T CA -0.501 61.436 62.100 -0.272 0.000 1.019 1003 T CB 0.737 69.423 68.868 -0.303 0.000 0.923 1003 T HN 0.790 nan 8.240 nan 0.000 0.468 1004 C N 2.447 121.634 119.300 -0.188 0.000 3.213 1004 C HA 0.978 5.439 4.460 0.002 0.000 0.319 1004 C C -1.138 173.846 174.990 -0.010 0.000 1.386 1004 C CA -1.108 57.847 59.018 -0.106 0.000 1.494 1004 C CB 1.523 29.218 27.740 -0.076 0.000 1.905 1004 C HN 1.014 nan 8.230 nan 0.000 0.456 1005 E N -0.413 119.809 120.200 0.037 0.000 2.390 1005 E HA 0.389 4.740 4.350 0.002 0.000 0.277 1005 E C -1.364 175.261 176.600 0.041 0.000 0.939 1005 E CA -0.635 55.816 56.400 0.086 0.000 0.769 1005 E CB 0.778 30.586 29.700 0.180 0.000 1.251 1005 E HN 0.773 nan 8.360 nan 0.000 0.450 1006 H N 0.818 119.935 119.070 0.079 0.000 2.929 1006 H HA 0.235 4.792 4.556 0.002 0.000 0.317 1006 H C -0.149 175.212 175.328 0.056 0.000 1.031 1006 H CA 0.318 56.401 56.048 0.059 0.000 1.466 1006 H CB 1.391 31.176 29.762 0.038 0.000 1.482 1006 H HN 0.425 nan 8.280 nan 0.000 0.561 1007 V N 2.977 122.987 119.914 0.159 0.000 2.488 1007 V HA 0.342 4.463 4.120 0.002 0.000 0.293 1007 V C -2.510 173.634 176.094 0.084 0.000 1.027 1007 V CA -2.004 60.361 62.300 0.108 0.000 0.862 1007 V CB 1.492 33.367 31.823 0.085 0.000 1.008 1007 V HN 0.486 nan 8.190 nan 0.000 0.428 1008 P HA 0.000 nan 4.420 nan 0.000 0.216 1008 P CA 0.000 63.126 63.100 0.044 0.000 0.800 1008 P CB 0.000 31.717 31.700 0.028 0.000 0.726