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 3bwe_1_E DATA FIRST_RESID 802 DATA SEQUENCE ASKRALVILA KGAEEXETVI PVDVXRRAGI KVTVAGLAGK DPVQCSRDVV DATA SEQUENCE ICPDASLEDA KKEGPYDVVV LPGGNLGAQN LSESAAVKEI LKEQENRKGL DATA SEQUENCE IAAICAGPTA LLAHEIGFGS KVTTHPLAKD KXXNGGHYTY SENRVEKDGL DATA SEQUENCE ILTSRGPGTS FEFALAIVEA LNGKEVAAQV KAPLVLKD 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 802 A HA 0.000 nan 4.320 nan 0.000 0.244 802 A C 0.000 177.579 177.584 -0.009 0.000 1.274 802 A CA 0.000 52.031 52.037 -0.011 0.000 0.836 802 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 803 S N 0.709 116.405 115.700 -0.007 0.000 2.592 803 S HA 0.603 5.073 4.470 -0.000 0.000 0.271 803 S C 0.104 174.703 174.600 -0.003 0.000 1.326 803 S CA -0.528 57.670 58.200 -0.003 0.000 1.024 803 S CB 1.038 64.238 63.200 0.000 0.000 0.921 803 S HN 0.310 nan 8.310 nan 0.000 0.527 804 K N 1.706 122.106 120.400 0.001 0.000 2.295 804 K HA 0.288 4.608 4.320 -0.000 0.000 0.270 804 K C 0.142 176.755 176.600 0.021 0.000 1.011 804 K CA 0.088 56.378 56.287 0.006 0.000 0.953 804 K CB 0.336 32.839 32.500 0.004 0.000 0.956 804 K HN 0.653 nan 8.250 nan 0.000 0.477 805 R N 0.361 120.885 120.500 0.040 0.000 2.589 805 R HA 0.657 4.997 4.340 -0.000 0.000 0.293 805 R C -0.695 175.712 176.300 0.178 0.000 0.963 805 R CA -0.827 55.334 56.100 0.101 0.000 0.905 805 R CB 1.940 32.281 30.300 0.068 0.000 1.144 805 R HN 0.653 nan 8.270 nan 0.000 0.459 806 A N 3.134 126.066 122.820 0.187 0.000 2.393 806 A HA 0.454 4.774 4.320 -0.000 0.000 0.306 806 A C -1.392 176.163 177.584 -0.049 0.000 1.050 806 A CA -0.699 51.394 52.037 0.094 0.000 0.724 806 A CB 1.575 20.579 19.000 0.007 0.000 1.248 806 A HN 0.542 nan 8.150 nan 0.000 0.424 807 L N 3.781 124.827 121.223 -0.296 0.000 2.296 807 L HA 0.687 5.027 4.340 -0.000 0.000 0.286 807 L C -1.353 175.350 176.870 -0.278 0.000 1.023 807 L CA -0.352 54.124 54.840 -0.606 0.000 0.812 807 L CB 1.266 42.609 42.059 -1.194 0.000 1.223 807 L HN 0.443 nan 8.230 nan 0.000 0.421 808 V N 6.815 126.608 119.914 -0.202 0.000 2.409 808 V HA 0.409 4.529 4.120 -0.000 0.000 0.291 808 V C 0.334 176.369 176.094 -0.098 0.000 1.020 808 V CA -0.525 61.710 62.300 -0.108 0.000 0.848 808 V CB 1.895 33.679 31.823 -0.065 0.000 0.990 808 V HN 0.572 nan 8.190 nan 0.000 0.430 809 I N 5.953 126.479 120.570 -0.073 0.000 2.301 809 I HA 0.335 4.505 4.170 -0.000 0.000 0.292 809 I C -0.215 175.882 176.117 -0.033 0.000 1.046 809 I CA -0.134 61.132 61.300 -0.058 0.000 1.282 809 I CB 1.013 38.982 38.000 -0.051 0.000 1.409 809 I HN 0.368 nan 8.210 nan 0.000 0.484 810 L N 7.111 128.315 121.223 -0.032 0.000 2.264 810 L HA 0.662 5.002 4.340 -0.000 0.000 0.287 810 L C -0.044 176.816 176.870 -0.017 0.000 1.039 810 L CA -0.233 54.593 54.840 -0.022 0.000 0.829 810 L CB 0.999 43.044 42.059 -0.023 0.000 1.211 810 L HN 0.708 nan 8.230 nan 0.000 0.427 811 A N 5.205 128.017 122.820 -0.013 0.000 2.337 811 A HA 0.384 4.704 4.320 -0.000 0.000 0.331 811 A C -0.449 177.130 177.584 -0.009 0.000 1.137 811 A CA -0.782 51.250 52.037 -0.009 0.000 0.807 811 A CB 1.133 20.132 19.000 -0.003 0.000 1.250 811 A HN 0.748 nan 8.150 nan 0.000 0.468 812 K N 0.516 120.912 120.400 -0.007 0.000 2.569 812 K HA 0.217 4.537 4.320 -0.000 0.000 0.280 812 K C 1.091 177.685 176.600 -0.010 0.000 0.984 812 K CA 1.628 57.910 56.287 -0.008 0.000 1.064 812 K CB -0.158 32.339 32.500 -0.006 0.000 0.866 812 K HN 1.897 nan 8.250 nan 0.000 0.492 813 G N 1.640 110.432 108.800 -0.013 0.000 2.141 813 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.242 813 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.242 813 G C 0.070 174.957 174.900 -0.023 0.000 0.982 813 G CA 0.051 45.141 45.100 -0.017 0.000 0.662 813 G HN 0.935 nan 8.290 nan 0.000 0.527 814 A N -0.050 122.757 122.820 -0.021 0.000 2.407 814 A HA 0.579 4.899 4.320 -0.000 0.000 0.248 814 A C 0.674 178.240 177.584 -0.031 0.000 1.082 814 A CA -0.044 51.978 52.037 -0.026 0.000 0.785 814 A CB 0.456 19.443 19.000 -0.021 0.000 1.020 814 A HN 0.284 nan 8.150 nan 0.000 0.489 815 E N 1.784 121.959 120.200 -0.040 0.000 2.220 815 E HA 0.112 4.462 4.350 -0.000 0.000 0.272 815 E C 0.208 176.786 176.600 -0.036 0.000 1.099 815 E CA 0.091 56.464 56.400 -0.045 0.000 0.907 815 E CB 0.080 29.743 29.700 -0.062 0.000 1.022 815 E HN 0.651 nan 8.360 nan 0.000 0.428 819 T N -0.260 114.281 114.554 -0.022 0.000 3.037 819 T HA 0.136 4.486 4.350 -0.000 0.000 0.251 819 T C 1.625 176.312 174.700 -0.022 0.000 1.079 819 T CA 0.793 62.887 62.100 -0.009 0.000 1.067 819 T CB 0.426 69.285 68.868 -0.015 0.000 0.948 819 T HN -0.010 nan 8.240 nan 0.000 0.496 820 V N 0.914 120.805 119.914 -0.038 0.000 2.575 820 V HA 0.200 4.320 4.120 -0.000 0.000 0.242 820 V C 2.447 178.492 176.094 -0.082 0.000 1.045 820 V CA 0.745 63.017 62.300 -0.046 0.000 1.065 820 V CB -0.284 31.517 31.823 -0.036 0.000 0.717 820 V HN 0.447 nan 8.190 nan 0.000 0.467 821 I N 0.645 121.130 120.570 -0.142 0.000 2.099 821 I HA -0.170 3.999 4.170 -0.000 0.000 0.239 821 I C -0.160 175.836 176.117 -0.203 0.000 1.066 821 I CA 1.923 63.049 61.300 -0.290 0.000 1.324 821 I CB -1.546 36.135 38.000 -0.532 0.000 1.037 821 I HN 0.336 nan 8.210 nan 0.000 0.401 822 P HA -0.141 nan 4.420 nan 0.000 0.215 822 P C 1.964 179.222 177.300 -0.070 0.000 1.157 822 P CA 1.313 64.370 63.100 -0.071 0.000 0.874 822 P CB -0.002 31.712 31.700 0.023 0.000 0.790 823 V N 0.171 120.055 119.914 -0.049 0.000 2.407 823 V HA -0.241 3.879 4.120 -0.000 0.000 0.248 823 V C 2.213 178.288 176.094 -0.031 0.000 1.055 823 V CA 2.103 64.380 62.300 -0.037 0.000 1.049 823 V CB -1.103 30.703 31.823 -0.028 0.000 0.662 823 V HN 0.188 nan 8.190 nan 0.000 0.455 824 D N -0.025 120.353 120.400 -0.036 0.000 2.085 824 D HA -0.064 4.576 4.640 -0.000 0.000 0.199 824 D C 1.259 177.557 176.300 -0.003 0.000 0.981 824 D CA 0.866 54.857 54.000 -0.015 0.000 0.834 824 D CB -0.083 40.710 40.800 -0.012 0.000 0.992 824 D HN 0.228 nan 8.370 nan 0.000 0.457 828 R N 1.087 121.593 120.500 0.010 0.000 2.115 828 R HA 0.127 4.467 4.340 -0.000 0.000 0.226 828 R C 1.826 178.132 176.300 0.011 0.000 1.100 828 R CA 1.471 57.581 56.100 0.015 0.000 0.980 828 R CB -0.011 30.305 30.300 0.028 0.000 0.875 828 R HN 0.112 nan 8.270 nan 0.000 0.445 829 A N 0.093 122.916 122.820 0.006 0.000 2.235 829 A HA 0.188 4.508 4.320 -0.000 0.000 0.208 829 A C 1.461 179.045 177.584 0.000 0.000 1.172 829 A CA 0.815 52.853 52.037 0.002 0.000 0.786 829 A CB -0.255 18.741 19.000 -0.006 0.000 0.804 829 A HN 0.457 nan 8.150 nan 0.000 0.479 830 G N -0.702 108.099 108.800 0.002 0.000 2.179 830 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.260 830 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.260 830 G C 0.246 175.147 174.900 0.002 0.000 0.977 830 G CA 0.425 45.526 45.100 0.002 0.000 0.641 830 G HN 1.414 nan 8.290 nan 0.000 0.533 831 I N -1.452 119.118 120.570 -0.000 0.000 2.662 831 I HA 0.840 5.010 4.170 -0.000 0.000 0.291 831 I C 0.004 176.127 176.117 0.011 0.000 1.046 831 I CA -1.733 59.569 61.300 0.004 0.000 1.361 831 I CB 0.915 38.913 38.000 -0.003 0.000 1.429 831 I HN -0.123 nan 8.210 nan 0.000 0.558 832 K N 4.675 125.089 120.400 0.024 0.000 2.264 832 K HA 0.552 4.872 4.320 -0.000 0.000 0.277 832 K C -1.117 175.515 176.600 0.053 0.000 1.067 832 K CA -0.334 55.973 56.287 0.035 0.000 0.900 832 K CB 1.112 33.635 32.500 0.038 0.000 1.124 832 K HN 0.552 nan 8.250 nan 0.000 0.469 833 V N 2.336 122.268 119.914 0.031 0.000 2.539 833 V HA 0.439 4.559 4.120 -0.000 0.000 0.292 833 V C 0.087 176.192 176.094 0.018 0.000 1.045 833 V CA -0.715 61.595 62.300 0.017 0.000 0.945 833 V CB 1.906 33.723 31.823 -0.010 0.000 0.993 833 V HN 0.651 nan 8.190 nan 0.000 0.464 834 T N 3.318 117.865 114.554 -0.011 0.000 2.864 834 T HA 0.354 4.704 4.350 -0.000 0.000 0.310 834 T C -0.368 174.291 174.700 -0.068 0.000 1.040 834 T CA -0.269 61.820 62.100 -0.019 0.000 0.977 834 T CB 1.149 70.025 68.868 0.013 0.000 0.976 834 T HN 0.383 nan 8.240 nan 0.000 0.459 835 V N 3.597 123.487 119.914 -0.041 0.000 2.387 835 V HA 0.538 4.658 4.120 -0.000 0.000 0.260 835 V C 0.594 176.661 176.094 -0.045 0.000 1.054 835 V CA -0.639 61.634 62.300 -0.046 0.000 0.967 835 V CB 0.166 31.973 31.823 -0.028 0.000 1.036 835 V HN 0.976 nan 8.190 nan 0.000 0.481 836 A N 4.392 127.174 122.820 -0.064 0.000 2.258 836 A HA 0.716 5.036 4.320 -0.000 0.000 0.316 836 A C 0.681 178.240 177.584 -0.040 0.000 1.279 836 A CA -0.193 51.811 52.037 -0.054 0.000 0.876 836 A CB 0.775 19.727 19.000 -0.081 0.000 1.170 836 A HN 0.948 nan 8.150 nan 0.000 0.520 837 G N 1.585 110.370 108.800 -0.026 0.000 2.356 837 G HA2 0.357 4.317 3.960 -0.000 0.000 0.273 837 G HA3 0.357 4.317 3.960 -0.000 0.000 0.273 837 G C 0.751 175.640 174.900 -0.018 0.000 1.213 837 G CA -0.180 44.908 45.100 -0.019 0.000 0.955 837 G HN 0.949 nan 8.290 nan 0.000 0.454 838 L N 3.855 125.068 121.223 -0.018 0.000 2.012 838 L HA -0.078 4.262 4.340 -0.000 0.000 0.210 838 L C 2.842 179.706 176.870 -0.009 0.000 1.073 838 L CA 2.898 57.729 54.840 -0.014 0.000 0.748 838 L CB -0.333 41.721 42.059 -0.009 0.000 0.891 838 L HN 0.540 nan 8.230 nan 0.000 0.431 839 A N -1.378 121.438 122.820 -0.006 0.000 1.845 839 A HA 0.344 4.664 4.320 -0.000 0.000 0.215 839 A C 1.450 179.031 177.584 -0.004 0.000 1.195 839 A CA 1.619 53.653 52.037 -0.003 0.000 0.616 839 A CB -1.003 17.995 19.000 -0.003 0.000 0.832 839 A HN 0.590 nan 8.150 nan 0.000 0.443 840 G N -1.671 107.126 108.800 -0.005 0.000 2.529 840 G HA2 0.391 4.351 3.960 -0.000 0.000 0.238 840 G HA3 0.391 4.351 3.960 -0.000 0.000 0.238 840 G C -0.151 174.747 174.900 -0.004 0.000 1.207 840 G CA 0.141 45.239 45.100 -0.003 0.000 0.928 840 G HN 0.439 nan 8.290 nan 0.000 0.495 841 K N 0.253 120.652 120.400 -0.002 0.000 2.493 841 K HA 0.299 4.619 4.320 -0.000 0.000 0.207 841 K C -0.840 175.759 176.600 -0.002 0.000 1.033 841 K CA -0.102 56.184 56.287 -0.002 0.000 1.161 841 K CB -0.072 32.428 32.500 0.000 0.000 0.873 841 K HN 0.334 nan 8.250 nan 0.000 0.491 842 D N 2.081 122.480 120.400 -0.003 0.000 2.253 842 D HA 0.226 4.866 4.640 -0.000 0.000 0.249 842 D C -2.544 173.753 176.300 -0.004 0.000 1.049 842 D CA -1.785 52.213 54.000 -0.003 0.000 0.929 842 D CB 0.715 41.514 40.800 -0.002 0.000 1.176 842 D HN -0.019 nan 8.370 nan 0.000 0.437 843 P HA 0.042 nan 4.420 nan 0.000 0.266 843 P C -0.885 176.412 177.300 -0.005 0.000 1.195 843 P CA -0.113 62.984 63.100 -0.004 0.000 0.768 843 P CB 0.526 32.224 31.700 -0.003 0.000 0.838 844 V N 3.804 123.714 119.914 -0.007 0.000 2.370 844 V HA 0.239 4.359 4.120 -0.000 0.000 0.283 844 V C 0.312 176.401 176.094 -0.008 0.000 1.023 844 V CA -0.503 61.792 62.300 -0.008 0.000 0.857 844 V CB 1.134 32.951 31.823 -0.010 0.000 0.985 844 V HN 0.493 nan 8.190 nan 0.000 0.443 845 Q N 3.088 122.884 119.800 -0.008 0.000 2.288 845 Q HA 0.316 4.656 4.340 -0.000 0.000 0.258 845 Q C -0.625 175.369 176.000 -0.011 0.000 0.957 845 Q CA -0.357 55.442 55.803 -0.008 0.000 0.919 845 Q CB 0.950 29.683 28.738 -0.007 0.000 1.185 845 Q HN 0.889 nan 8.270 nan 0.000 0.408 846 C N 1.619 120.912 119.300 -0.012 0.000 2.352 846 C HA 0.223 4.683 4.460 -0.000 0.000 0.387 846 C C 2.142 177.122 174.990 -0.017 0.000 1.294 846 C CA -0.364 58.645 59.018 -0.015 0.000 2.137 846 C CB 1.065 28.795 27.740 -0.016 0.000 2.146 846 C HN 1.136 nan 8.230 nan 0.000 0.559 847 S N 0.365 116.051 115.700 -0.023 0.000 2.408 847 S HA -0.233 4.237 4.470 -0.000 0.000 0.241 847 S C 1.328 175.915 174.600 -0.022 0.000 1.080 847 S CA 2.035 60.219 58.200 -0.027 0.000 1.109 847 S CB -0.204 62.975 63.200 -0.036 0.000 0.966 847 S HN 0.729 nan 8.310 nan 0.000 0.449 848 R N 0.844 121.333 120.500 -0.019 0.000 2.791 848 R HA 0.328 4.668 4.340 -0.000 0.000 0.357 848 R C -0.082 176.211 176.300 -0.010 0.000 1.173 848 R CA 0.414 56.506 56.100 -0.014 0.000 1.060 848 R CB -0.158 30.134 30.300 -0.013 0.000 1.406 848 R HN 0.351 nan 8.270 nan 0.000 0.580 849 D N -1.822 118.572 120.400 -0.010 0.000 2.978 849 D HA -0.179 4.461 4.640 -0.000 0.000 0.205 849 D C 0.147 176.443 176.300 -0.006 0.000 1.093 849 D CA 1.377 55.372 54.000 -0.008 0.000 1.006 849 D CB -1.357 39.439 40.800 -0.006 0.000 1.116 849 D HN 0.291 nan 8.370 nan 0.000 0.419 850 V N -0.164 119.746 119.914 -0.007 0.000 2.637 850 V HA 0.368 4.488 4.120 -0.000 0.000 0.296 850 V C 0.406 176.496 176.094 -0.006 0.000 1.046 850 V CA -0.428 61.869 62.300 -0.005 0.000 1.066 850 V CB 1.716 33.537 31.823 -0.004 0.000 0.968 850 V HN -0.044 nan 8.190 nan 0.000 0.483 851 V N 7.681 127.592 119.914 -0.005 0.000 2.370 851 V HA 0.471 4.591 4.120 -0.000 0.000 0.279 851 V C 0.283 176.374 176.094 -0.005 0.000 1.029 851 V CA -0.321 61.976 62.300 -0.005 0.000 0.870 851 V CB 0.946 32.767 31.823 -0.004 0.000 0.984 851 V HN 0.812 nan 8.190 nan 0.000 0.451 852 I N 3.740 124.306 120.570 -0.007 0.000 2.412 852 I HA 0.381 4.551 4.170 -0.000 0.000 0.296 852 I C -0.246 175.867 176.117 -0.007 0.000 0.987 852 I CA -0.265 61.031 61.300 -0.007 0.000 1.180 852 I CB 1.689 39.683 38.000 -0.010 0.000 1.340 852 I HN 0.538 nan 8.210 nan 0.000 0.455 853 C N 7.129 126.425 119.300 -0.006 0.000 2.325 853 C HA 0.405 4.864 4.460 -0.000 0.000 0.347 853 C C -1.826 173.160 174.990 -0.006 0.000 1.263 853 C CA -1.096 57.919 59.018 -0.005 0.000 1.806 853 C CB -0.028 27.710 27.740 -0.003 0.000 2.405 853 C HN 0.491 nan 8.230 nan 0.000 0.537 854 P HA 0.192 nan 4.420 nan 0.000 0.274 854 P C 0.365 177.661 177.300 -0.006 0.000 1.246 854 P CA -0.094 63.000 63.100 -0.010 0.000 0.795 854 P CB 0.732 32.425 31.700 -0.012 0.000 1.006 855 D N -0.642 119.754 120.400 -0.006 0.000 2.213 855 D HA 0.173 4.813 4.640 -0.000 0.000 0.205 855 D C 0.599 176.901 176.300 0.004 0.000 0.961 855 D CA 1.089 55.090 54.000 0.001 0.000 0.853 855 D CB 0.217 41.020 40.800 0.004 0.000 0.967 855 D HN 0.424 nan 8.370 nan 0.000 0.496 856 A N -0.124 122.696 122.820 -0.000 0.000 2.566 856 A HA 0.474 4.794 4.320 -0.000 0.000 0.290 856 A C -0.449 177.133 177.584 -0.003 0.000 1.071 856 A CA -0.457 51.582 52.037 0.004 0.000 0.658 856 A CB 0.723 19.732 19.000 0.016 0.000 1.285 856 A HN 0.021 nan 8.150 nan 0.000 0.427 857 S N -0.305 115.395 115.700 0.001 0.000 2.589 857 S HA 0.312 4.782 4.470 -0.000 0.000 0.265 857 S C 0.983 175.579 174.600 -0.006 0.000 1.342 857 S CA 0.322 58.520 58.200 -0.003 0.000 1.005 857 S CB 0.564 63.764 63.200 0.001 0.000 0.909 857 S HN 1.820 nan 8.310 nan 0.000 0.555 858 L N 1.526 122.741 121.223 -0.014 0.000 2.217 858 L HA 0.124 4.464 4.340 -0.000 0.000 0.211 858 L C 2.756 179.624 176.870 -0.003 0.000 1.107 858 L CA 2.366 57.194 54.840 -0.021 0.000 0.783 858 L CB -1.731 40.311 42.059 -0.027 0.000 0.919 858 L HN 1.023 nan 8.230 nan 0.000 0.442 859 E N -0.138 120.063 120.200 0.001 0.000 2.023 859 E HA -0.290 4.060 4.350 -0.000 0.000 0.196 859 E C 1.822 178.433 176.600 0.018 0.000 1.003 859 E CA 1.943 58.347 56.400 0.007 0.000 0.809 859 E CB -1.230 28.473 29.700 0.005 0.000 0.755 859 E HN 0.656 nan 8.360 nan 0.000 0.449 860 D N 0.044 120.456 120.400 0.020 0.000 2.097 860 D HA 0.082 4.722 4.640 -0.000 0.000 0.197 860 D C 2.211 178.545 176.300 0.055 0.000 0.984 860 D CA 1.827 55.845 54.000 0.030 0.000 0.826 860 D CB -0.635 40.180 40.800 0.024 0.000 0.973 860 D HN 0.492 nan 8.370 nan 0.000 0.460 861 A N 0.975 123.832 122.820 0.062 0.000 1.948 861 A HA -0.297 4.023 4.320 -0.000 0.000 0.220 861 A C 2.001 179.706 177.584 0.202 0.000 1.177 861 A CA 1.879 53.991 52.037 0.125 0.000 0.636 861 A CB -0.603 18.419 19.000 0.036 0.000 0.815 861 A HN 0.159 nan 8.150 nan 0.000 0.449 862 K N -0.396 120.073 120.400 0.116 0.000 1.987 862 K HA -0.258 4.062 4.320 -0.000 0.000 0.216 862 K C 2.496 179.163 176.600 0.111 0.000 1.051 862 K CA 2.462 58.821 56.287 0.119 0.000 0.942 862 K CB -0.401 32.130 32.500 0.052 0.000 0.722 862 K HN 0.405 nan 8.250 nan 0.000 0.444 863 K N 1.369 121.807 120.400 0.062 0.000 2.059 863 K HA -0.198 4.122 4.320 -0.000 0.000 0.212 863 K C 1.216 177.827 176.600 0.018 0.000 1.050 863 K CA 2.193 58.499 56.287 0.031 0.000 0.927 863 K CB -1.138 31.374 32.500 0.020 0.000 0.714 863 K HN 0.421 nan 8.250 nan 0.000 0.447 864 E N 0.590 120.817 120.200 0.045 0.000 3.619 864 E HA 0.261 4.611 4.350 -0.000 0.000 0.269 864 E C 0.964 177.466 176.600 -0.165 0.000 1.087 864 E CA 0.846 57.246 56.400 0.001 0.000 1.113 864 E CB -1.748 28.013 29.700 0.102 0.000 1.004 864 E HN 0.756 nan 8.360 nan 0.000 0.431 865 G N 2.085 110.794 108.800 -0.152 0.000 2.750 865 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.333 865 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.333 865 G C -2.224 172.443 174.900 -0.388 0.000 1.363 865 G CA -0.825 44.139 45.100 -0.226 0.000 0.919 865 G HN 0.354 nan 8.290 nan 0.000 0.559 866 P HA 0.496 nan 4.420 nan 0.000 0.278 866 P C -0.867 176.168 177.300 -0.441 0.000 1.238 866 P CA -0.223 62.719 63.100 -0.263 0.000 0.794 866 P CB 0.462 32.093 31.700 -0.115 0.000 0.955 867 Y N 0.054 120.346 120.300 -0.013 0.000 2.352 867 Y HA 0.193 4.743 4.550 -0.000 0.000 0.339 867 Y C 1.189 177.081 175.900 -0.014 0.000 0.992 867 Y CA -0.069 58.023 58.100 -0.014 0.000 1.100 867 Y CB 0.991 39.443 38.460 -0.014 0.000 1.192 867 Y HN 0.357 nan 8.280 nan 0.000 0.458 868 D N 1.023 121.490 120.400 0.112 0.000 2.263 868 D HA -0.030 4.610 4.640 -0.000 0.000 0.208 868 D C -0.344 175.992 176.300 0.059 0.000 0.971 868 D CA 1.247 55.281 54.000 0.058 0.000 0.867 868 D CB 0.404 41.223 40.800 0.032 0.000 0.929 868 D HN 0.175 nan 8.370 nan 0.000 0.492 869 V N -0.645 119.321 119.914 0.088 0.000 3.098 869 V HA 0.440 4.560 4.120 -0.000 0.000 0.294 869 V C -1.976 174.137 176.094 0.032 0.000 1.351 869 V CA -1.030 61.295 62.300 0.043 0.000 0.999 869 V CB 2.287 34.108 31.823 -0.003 0.000 1.104 869 V HN -0.213 nan 8.190 nan 0.000 0.438 870 V N 6.197 126.115 119.914 0.006 0.000 2.577 870 V HA 0.880 5.000 4.120 -0.000 0.000 0.303 870 V C -1.354 174.736 176.094 -0.006 0.000 1.042 870 V CA -0.100 62.179 62.300 -0.035 0.000 0.872 870 V CB 1.705 33.507 31.823 -0.035 0.000 0.998 870 V HN 1.450 nan 8.190 nan 0.000 0.423 871 V N 7.670 127.579 119.914 -0.008 0.000 2.581 871 V HA 0.686 4.806 4.120 -0.000 0.000 0.303 871 V C -1.020 175.115 176.094 0.069 0.000 1.041 871 V CA -0.634 61.706 62.300 0.068 0.000 0.907 871 V CB 1.753 33.623 31.823 0.079 0.000 0.994 871 V HN 0.881 nan 8.190 nan 0.000 0.442 872 L N 9.149 130.436 121.223 0.106 0.000 2.283 872 L HA 0.581 4.921 4.340 -0.000 0.000 0.281 872 L C -2.172 174.718 176.870 0.032 0.000 1.033 872 L CA -1.691 53.182 54.840 0.054 0.000 0.848 872 L CB 0.948 43.034 42.059 0.045 0.000 1.226 872 L HN 0.530 nan 8.230 nan 0.000 0.429 873 P HA 0.198 nan 4.420 nan 0.000 0.274 873 P C 0.195 177.462 177.300 -0.055 0.000 1.264 873 P CA -0.190 62.899 63.100 -0.018 0.000 0.795 873 P CB 0.649 32.343 31.700 -0.011 0.000 1.064 874 G N -1.789 106.963 108.800 -0.079 0.000 2.736 874 G HA2 0.604 4.564 3.960 -0.000 0.000 0.229 874 G HA3 0.604 4.564 3.960 -0.000 0.000 0.229 874 G C -0.310 174.551 174.900 -0.066 0.000 1.380 874 G CA -0.567 44.483 45.100 -0.084 0.000 1.040 874 G HN 0.811 nan 8.290 nan 0.000 0.568 875 G N -1.139 107.615 108.800 -0.078 0.000 3.069 875 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.686 875 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.686 875 G C 0.415 175.281 174.900 -0.058 0.000 1.161 875 G CA 0.411 45.471 45.100 -0.067 0.000 0.804 875 G HN 0.733 nan 8.290 nan 0.000 0.608 876 N N 0.512 119.176 118.700 -0.060 0.000 2.013 876 N HA -0.115 4.625 4.740 -0.000 0.000 0.195 876 N C 2.503 177.995 175.510 -0.030 0.000 1.051 876 N CA 1.984 55.006 53.050 -0.047 0.000 0.851 876 N CB -0.168 38.291 38.487 -0.046 0.000 1.044 876 N HN 0.849 nan 8.380 nan 0.000 0.422 877 L N 0.916 122.123 121.223 -0.026 0.000 2.046 877 L HA 0.047 4.387 4.340 -0.000 0.000 0.208 877 L C 2.191 179.053 176.870 -0.013 0.000 1.077 877 L CA 2.187 57.016 54.840 -0.017 0.000 0.747 877 L CB -1.222 40.827 42.059 -0.016 0.000 0.896 877 L HN 0.248 nan 8.230 nan 0.000 0.432 878 G N -1.158 107.631 108.800 -0.018 0.000 2.402 878 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.216 878 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.216 878 G C 1.582 176.478 174.900 -0.007 0.000 1.162 878 G CA 0.697 45.789 45.100 -0.013 0.000 0.777 878 G HN 0.623 nan 8.290 nan 0.000 0.539 879 A N -0.015 122.796 122.820 -0.014 0.000 1.969 879 A HA -0.036 4.284 4.320 -0.000 0.000 0.218 879 A C 2.235 179.822 177.584 0.004 0.000 1.169 879 A CA 1.924 53.958 52.037 -0.007 0.000 0.635 879 A CB -0.359 18.629 19.000 -0.019 0.000 0.810 879 A HN 0.466 nan 8.150 nan 0.000 0.445 880 Q N -0.393 119.406 119.800 -0.001 0.000 2.083 880 Q HA -0.150 4.190 4.340 -0.000 0.000 0.198 880 Q C 1.685 177.693 176.000 0.013 0.000 0.969 880 Q CA 1.272 57.077 55.803 0.002 0.000 0.838 880 Q CB -0.129 28.607 28.738 -0.003 0.000 0.900 880 Q HN 0.644 nan 8.270 nan 0.000 0.436 881 N N 0.624 119.332 118.700 0.014 0.000 2.084 881 N HA -0.135 4.605 4.740 -0.000 0.000 0.190 881 N C 1.953 177.490 175.510 0.045 0.000 1.030 881 N CA 1.092 54.155 53.050 0.022 0.000 0.849 881 N CB -0.254 38.240 38.487 0.012 0.000 1.012 881 N HN 0.278 nan 8.380 nan 0.000 0.423 882 L N 0.470 121.723 121.223 0.050 0.000 2.083 882 L HA -0.096 4.244 4.340 -0.000 0.000 0.209 882 L C 2.220 179.203 176.870 0.188 0.000 1.083 882 L CA 0.831 55.722 54.840 0.085 0.000 0.752 882 L CB -0.443 41.656 42.059 0.066 0.000 0.899 882 L HN 0.043 nan 8.230 nan 0.000 0.433 883 S N -0.457 115.313 115.700 0.117 0.000 2.447 883 S HA -0.132 4.338 4.470 -0.000 0.000 0.233 883 S C 1.535 176.151 174.600 0.026 0.000 1.006 883 S CA 1.105 59.329 58.200 0.039 0.000 0.957 883 S CB -0.132 63.047 63.200 -0.035 0.000 0.773 883 S HN 0.518 nan 8.310 nan 0.000 0.507 884 E N 0.364 120.610 120.200 0.078 0.000 2.498 884 E HA 0.184 4.534 4.350 -0.000 0.000 0.203 884 E C 0.187 176.850 176.600 0.105 0.000 1.013 884 E CA -0.183 56.260 56.400 0.071 0.000 0.927 884 E CB 0.538 30.259 29.700 0.035 0.000 1.012 884 E HN 0.122 nan 8.360 nan 0.000 0.482 885 S N 0.285 116.063 115.700 0.131 0.000 2.537 885 S HA 0.392 4.862 4.470 -0.000 0.000 0.275 885 S C 1.002 175.643 174.600 0.068 0.000 1.272 885 S CA -0.095 58.151 58.200 0.076 0.000 1.050 885 S CB 1.326 64.548 63.200 0.037 0.000 0.961 885 S HN 0.247 nan 8.310 nan 0.000 0.496 886 A N 5.070 127.909 122.820 0.031 0.000 1.929 886 A HA 0.210 4.530 4.320 -0.000 0.000 0.216 886 A C 2.308 179.857 177.584 -0.058 0.000 1.176 886 A CA 1.508 53.547 52.037 0.003 0.000 0.628 886 A CB -1.280 17.726 19.000 0.009 0.000 0.816 886 A HN 1.133 nan 8.150 nan 0.000 0.444 887 A N -0.153 122.640 122.820 -0.046 0.000 1.859 887 A HA -0.098 4.222 4.320 -0.000 0.000 0.217 887 A C 2.216 179.734 177.584 -0.109 0.000 1.198 887 A CA 2.064 54.067 52.037 -0.058 0.000 0.629 887 A CB -1.245 17.734 19.000 -0.035 0.000 0.830 887 A HN 0.451 nan 8.150 nan 0.000 0.446 888 V N 0.549 120.384 119.914 -0.132 0.000 2.250 888 V HA -0.367 3.753 4.120 -0.000 0.000 0.250 888 V C 2.590 178.458 176.094 -0.376 0.000 1.060 888 V CA 2.665 64.846 62.300 -0.197 0.000 1.030 888 V CB -0.796 30.945 31.823 -0.137 0.000 0.643 888 V HN 0.734 nan 8.190 nan 0.000 0.445 889 K N -0.456 119.544 120.400 -0.666 0.000 2.074 889 K HA -0.263 4.057 4.320 -0.000 0.000 0.209 889 K C 2.247 178.690 176.600 -0.261 0.000 1.048 889 K CA 1.843 57.716 56.287 -0.691 0.000 0.926 889 K CB -0.186 32.048 32.500 -0.443 0.000 0.713 889 K HN 0.443 nan 8.250 nan 0.000 0.444 890 E N 0.802 120.899 120.200 -0.172 0.000 2.033 890 E HA -0.221 4.129 4.350 -0.000 0.000 0.199 890 E C 2.090 178.646 176.600 -0.073 0.000 1.011 890 E CA 1.741 58.087 56.400 -0.091 0.000 0.815 890 E CB -0.269 29.394 29.700 -0.062 0.000 0.755 890 E HN 0.414 nan 8.360 nan 0.000 0.451 891 I N 0.925 121.451 120.570 -0.074 0.000 2.163 891 I HA -0.283 3.887 4.170 -0.000 0.000 0.243 891 I C 2.288 178.382 176.117 -0.038 0.000 1.085 891 I CA 0.912 62.189 61.300 -0.039 0.000 1.347 891 I CB -0.299 37.678 38.000 -0.039 0.000 1.044 891 I HN 0.053 nan 8.210 nan 0.000 0.408 892 L N 0.553 121.734 121.223 -0.070 0.000 2.700 892 L HA -0.096 4.244 4.340 -0.000 0.000 0.240 892 L C 2.115 178.964 176.870 -0.035 0.000 1.162 892 L CA 0.482 55.297 54.840 -0.041 0.000 0.874 892 L CB -0.450 41.584 42.059 -0.042 0.000 1.001 892 L HN 0.224 nan 8.230 nan 0.000 0.447 893 K N -0.137 120.237 120.400 -0.043 0.000 2.286 893 K HA 0.072 4.392 4.320 -0.000 0.000 0.203 893 K C 2.323 178.912 176.600 -0.019 0.000 1.078 893 K CA 1.086 57.351 56.287 -0.036 0.000 0.957 893 K CB -0.284 32.189 32.500 -0.045 0.000 1.018 893 K HN 0.184 nan 8.250 nan 0.000 0.484 894 E N 1.685 121.877 120.200 -0.013 0.000 2.023 894 E HA -0.195 4.155 4.350 -0.000 0.000 0.196 894 E C 1.111 177.715 176.600 0.006 0.000 1.003 894 E CA 1.359 57.757 56.400 -0.002 0.000 0.809 894 E CB -0.612 29.092 29.700 0.007 0.000 0.755 894 E HN 0.292 nan 8.360 nan 0.000 0.449 895 Q N -0.412 119.396 119.800 0.013 0.000 2.311 895 Q HA 0.267 4.607 4.340 -0.000 0.000 0.272 895 Q C 0.473 176.481 176.000 0.013 0.000 1.012 895 Q CA 1.215 57.031 55.803 0.021 0.000 0.891 895 Q CB 0.714 29.470 28.738 0.030 0.000 1.201 895 Q HN 0.633 nan 8.270 nan 0.000 0.391 896 E N 2.388 122.598 120.200 0.016 0.000 4.374 896 E HA -0.320 4.030 4.350 -0.000 0.000 0.251 896 E C 0.205 176.810 176.600 0.008 0.000 0.709 896 E CA 1.061 57.470 56.400 0.015 0.000 2.266 896 E CB -1.357 28.351 29.700 0.014 0.000 1.709 896 E HN 0.773 nan 8.360 nan 0.000 0.570 897 N N 0.904 119.606 118.700 0.002 0.000 2.463 897 N HA -0.028 4.712 4.740 -0.000 0.000 0.181 897 N C 1.308 176.819 175.510 0.001 0.000 1.078 897 N CA 1.115 54.164 53.050 -0.002 0.000 0.902 897 N CB 0.124 38.607 38.487 -0.007 0.000 0.970 897 N HN 0.394 nan 8.380 nan 0.000 0.451 898 R N -1.808 118.695 120.500 0.005 0.000 2.659 898 R HA 0.396 4.736 4.340 -0.000 0.000 0.418 898 R C 0.245 176.549 176.300 0.008 0.000 1.076 898 R CA 0.305 56.408 56.100 0.004 0.000 1.093 898 R CB -0.401 29.900 30.300 0.003 0.000 1.400 898 R HN -0.018 nan 8.270 nan 0.000 0.583 899 K N -0.267 120.140 120.400 0.011 0.000 3.088 899 K HA -0.160 4.160 4.320 -0.000 0.000 0.273 899 K C 0.411 177.020 176.600 0.016 0.000 1.111 899 K CA 1.322 57.617 56.287 0.014 0.000 0.803 899 K CB -2.662 29.845 32.500 0.011 0.000 1.226 899 K HN 0.798 nan 8.250 nan 0.000 0.485 900 G N -0.956 107.856 108.800 0.019 0.000 2.599 900 G HA2 0.568 4.528 3.960 -0.000 0.000 0.264 900 G HA3 0.568 4.528 3.960 -0.000 0.000 0.264 900 G C 0.166 175.082 174.900 0.027 0.000 1.200 900 G CA -0.255 44.860 45.100 0.024 0.000 0.896 900 G HN 0.798 nan 8.290 nan 0.000 0.536 901 L N 0.550 121.789 121.223 0.026 0.000 2.312 901 L HA 0.567 4.907 4.340 -0.000 0.000 0.281 901 L C -0.427 176.461 176.870 0.028 0.000 1.070 901 L CA -0.822 54.032 54.840 0.023 0.000 0.805 901 L CB 1.259 43.323 42.059 0.008 0.000 1.174 901 L HN 0.546 nan 8.230 nan 0.000 0.434 902 I N 2.631 123.224 120.570 0.038 0.000 2.545 902 I HA 0.816 4.986 4.170 -0.000 0.000 0.292 902 I C -0.773 175.387 176.117 0.071 0.000 1.040 902 I CA -0.445 60.884 61.300 0.048 0.000 1.068 902 I CB 2.047 40.079 38.000 0.054 0.000 1.251 902 I HN 0.480 nan 8.210 nan 0.000 0.424 903 A N 4.475 127.355 122.820 0.100 0.000 2.385 903 A HA 0.968 5.288 4.320 -0.000 0.000 0.290 903 A C -0.666 177.108 177.584 0.317 0.000 1.094 903 A CA -0.154 52.011 52.037 0.214 0.000 0.729 903 A CB 1.004 20.067 19.000 0.105 0.000 1.194 903 A HN 1.411 nan 8.150 nan 0.000 0.442 904 A N 2.333 125.293 122.820 0.234 0.000 2.374 904 A HA 0.888 5.208 4.320 -0.000 0.000 0.317 904 A C -0.719 176.749 177.584 -0.193 0.000 1.094 904 A CA -0.549 51.524 52.037 0.060 0.000 0.765 904 A CB 1.008 20.018 19.000 0.017 0.000 1.268 904 A HN 1.432 nan 8.150 nan 0.000 0.438 905 I N 1.337 121.687 120.570 -0.367 0.000 2.686 905 I HA 0.500 4.670 4.170 -0.000 0.000 0.295 905 I C 0.466 176.412 176.117 -0.285 0.000 1.114 905 I CA -0.067 60.885 61.300 -0.580 0.000 1.038 905 I CB 1.483 38.721 38.000 -1.271 0.000 1.238 905 I HN 1.401 nan 8.210 nan 0.000 0.420 906 C N 4.410 123.597 119.300 -0.189 0.000 4.624 906 C HA -0.311 4.149 4.460 -0.000 0.000 0.258 906 C C 2.036 177.016 174.990 -0.016 0.000 1.914 906 C CA 1.199 60.182 59.018 -0.057 0.000 1.753 906 C CB -1.675 26.006 27.740 -0.099 0.000 3.227 906 C HN 1.105 nan 8.230 nan 0.000 0.721 907 A N 0.913 123.703 122.820 -0.050 0.000 2.195 907 A HA 0.470 4.789 4.320 -0.000 0.000 0.210 907 A C 2.146 179.710 177.584 -0.033 0.000 1.165 907 A CA 1.908 53.927 52.037 -0.029 0.000 0.806 907 A CB -0.914 18.055 19.000 -0.051 0.000 0.847 907 A HN 2.084 nan 8.150 nan 0.000 0.482 908 G N 1.573 110.340 108.800 -0.055 0.000 2.442 908 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.219 908 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.219 908 G C -0.125 174.761 174.900 -0.023 0.000 1.141 908 G CA 1.278 46.354 45.100 -0.040 0.000 0.763 908 G HN 0.543 nan 8.290 nan 0.000 0.554 909 P HA -0.050 nan 4.420 nan 0.000 0.236 909 P C 1.521 178.794 177.300 -0.046 0.000 1.172 909 P CA 1.573 64.642 63.100 -0.051 0.000 0.759 909 P CB -0.314 31.331 31.700 -0.091 0.000 0.843 910 T N -4.016 110.531 114.554 -0.011 0.000 3.088 910 T HA 0.202 4.552 4.350 -0.000 0.000 0.259 910 T C 1.901 176.621 174.700 0.032 0.000 1.122 910 T CA 0.633 62.742 62.100 0.015 0.000 1.095 910 T CB -0.559 68.319 68.868 0.017 0.000 0.930 910 T HN -0.006 nan 8.240 nan 0.000 0.508 911 A N 1.428 124.273 122.820 0.041 0.000 2.066 911 A HA 0.275 4.595 4.320 -0.000 0.000 0.218 911 A C 2.286 179.959 177.584 0.149 0.000 1.157 911 A CA 0.658 52.743 52.037 0.081 0.000 0.670 911 A CB -0.701 18.384 19.000 0.142 0.000 0.804 911 A HN 0.552 nan 8.150 nan 0.000 0.453 912 L N -1.086 120.215 121.223 0.130 0.000 2.005 912 L HA -0.137 4.203 4.340 -0.000 0.000 0.207 912 L C 2.545 179.594 176.870 0.298 0.000 1.072 912 L CA 1.318 56.273 54.840 0.192 0.000 0.744 912 L CB -0.673 41.466 42.059 0.133 0.000 0.895 912 L HN 0.499 nan 8.230 nan 0.000 0.433 913 L N 0.591 122.025 121.223 0.353 0.000 2.083 913 L HA -0.118 4.222 4.340 -0.000 0.000 0.209 913 L C 2.565 179.579 176.870 0.241 0.000 1.083 913 L CA 1.940 57.101 54.840 0.534 0.000 0.752 913 L CB -0.722 41.621 42.059 0.473 0.000 0.899 913 L HN 0.130 nan 8.230 nan 0.000 0.433 914 A N -1.397 121.434 122.820 0.017 0.000 1.972 914 A HA -0.175 4.145 4.320 -0.000 0.000 0.219 914 A C 1.694 179.070 177.584 -0.347 0.000 1.169 914 A CA 1.639 53.545 52.037 -0.218 0.000 0.635 914 A CB -0.769 17.974 19.000 -0.428 0.000 0.810 914 A HN 0.724 nan 8.150 nan 0.000 0.446 915 H N -1.094 117.990 119.070 0.022 0.000 2.505 915 H HA 0.385 4.941 4.556 -0.000 0.000 0.286 915 H C 0.699 175.924 175.328 -0.172 0.000 1.072 915 H CA 0.691 56.709 56.048 -0.049 0.000 1.141 915 H CB -0.700 29.042 29.762 -0.033 0.000 1.550 915 H HN 0.681 nan 8.280 nan 0.000 0.547 916 E N 1.313 121.393 120.200 -0.199 0.000 2.332 916 E HA -0.169 4.181 4.350 -0.000 0.000 0.162 916 E C -0.372 175.772 176.600 -0.761 0.000 1.637 916 E CA 0.680 56.515 56.400 -0.941 0.000 0.654 916 E CB -2.587 26.459 29.700 -1.091 0.000 1.072 916 E HN 0.271 nan 8.360 nan 0.000 0.336 917 I N -0.043 120.370 120.570 -0.263 0.000 2.493 917 I HA 0.704 4.874 4.170 -0.000 0.000 0.298 917 I C 1.874 178.088 176.117 0.162 0.000 0.998 917 I CA 0.269 61.539 61.300 -0.049 0.000 1.137 917 I CB 1.073 39.117 38.000 0.073 0.000 1.310 917 I HN 1.204 nan 8.210 nan 0.000 0.445 918 G N 5.332 114.201 108.800 0.114 0.000 2.296 918 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.282 918 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.282 918 G C 0.409 175.510 174.900 0.336 0.000 1.014 918 G CA -0.065 45.165 45.100 0.218 0.000 0.812 918 G HN 0.566 nan 8.290 nan 0.000 0.508 919 F N -0.264 119.673 119.950 -0.021 0.000 2.629 919 F HA 0.237 4.764 4.527 -0.000 0.000 0.377 919 F C 1.851 177.590 175.800 -0.101 0.000 1.101 919 F CA 1.207 59.063 58.000 -0.240 0.000 1.301 919 F CB 0.625 39.474 39.000 -0.253 0.000 1.062 919 F HN 0.564 nan 8.300 nan 0.000 0.583 920 G N 2.055 110.863 108.800 0.013 0.000 2.258 920 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.233 920 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.233 920 G C 0.152 175.128 174.900 0.127 0.000 1.006 920 G CA -0.029 45.103 45.100 0.053 0.000 0.620 920 G HN 0.613 nan 8.290 nan 0.000 0.511 921 S N 0.753 116.585 115.700 0.221 0.000 2.572 921 S HA 0.392 4.862 4.470 -0.000 0.000 0.279 921 S C 0.488 175.237 174.600 0.249 0.000 1.341 921 S CA 0.324 58.663 58.200 0.233 0.000 1.043 921 S CB 1.382 64.742 63.200 0.267 0.000 0.887 921 S HN 0.629 nan 8.310 nan 0.000 0.516 922 K N 1.953 122.439 120.400 0.143 0.000 2.310 922 K HA 0.499 4.819 4.320 -0.000 0.000 0.290 922 K C -0.715 175.912 176.600 0.046 0.000 1.077 922 K CA -0.344 55.999 56.287 0.092 0.000 0.922 922 K CB -0.374 32.153 32.500 0.045 0.000 1.057 922 K HN 0.487 nan 8.250 nan 0.000 0.479 923 V N 2.222 122.144 119.914 0.014 0.000 2.680 923 V HA 0.506 4.626 4.120 -0.000 0.000 0.309 923 V C -0.219 175.729 176.094 -0.243 0.000 1.052 923 V CA -0.850 61.393 62.300 -0.096 0.000 0.908 923 V CB 2.080 33.795 31.823 -0.179 0.000 1.001 923 V HN 0.772 nan 8.190 nan 0.000 0.431 924 T N 1.834 116.221 114.554 -0.278 0.000 2.949 924 T HA 0.903 5.253 4.350 -0.000 0.000 0.287 924 T C 0.062 174.650 174.700 -0.186 0.000 1.034 924 T CA 0.471 62.293 62.100 -0.464 0.000 1.018 924 T CB 1.538 70.194 68.868 -0.352 0.000 1.135 924 T HN 1.675 nan 8.240 nan 0.000 0.532 925 T N -0.435 114.089 114.554 -0.051 0.000 2.671 925 T HA 0.423 4.773 4.350 -0.000 0.000 0.300 925 T C -0.814 173.951 174.700 0.109 0.000 1.238 925 T CA -0.775 61.374 62.100 0.082 0.000 1.020 925 T CB 0.603 69.581 68.868 0.183 0.000 1.503 925 T HN 0.745 nan 8.240 nan 0.000 0.497 926 H N 1.140 120.227 119.070 0.029 0.000 2.707 926 H HA 0.353 4.909 4.556 -0.000 0.000 0.359 926 H C -1.830 173.532 175.328 0.056 0.000 1.113 926 H CA -0.867 55.193 56.048 0.020 0.000 1.422 926 H CB 1.102 30.857 29.762 -0.012 0.000 1.443 926 H HN 0.286 nan 8.280 nan 0.000 0.591 927 P HA -0.205 nan 4.420 nan 0.000 0.215 927 P C 1.248 178.540 177.300 -0.013 0.000 1.157 927 P CA 1.528 64.519 63.100 -0.183 0.000 0.874 927 P CB 0.140 31.681 31.700 -0.265 0.000 0.790 928 L N -2.013 119.318 121.223 0.180 0.000 2.549 928 L HA -0.043 4.296 4.340 -0.000 0.000 0.229 928 L C 1.821 178.754 176.870 0.104 0.000 1.158 928 L CA 0.892 55.834 54.840 0.170 0.000 0.842 928 L CB -0.725 41.469 42.059 0.225 0.000 0.952 928 L HN -0.015 nan 8.230 nan 0.000 0.452 929 A N -0.905 121.983 122.820 0.113 0.000 2.470 929 A HA 0.052 4.372 4.320 -0.000 0.000 0.251 929 A C 2.097 179.687 177.584 0.009 0.000 1.245 929 A CA -0.230 51.841 52.037 0.056 0.000 0.932 929 A CB 0.053 19.097 19.000 0.073 0.000 1.037 929 A HN 0.189 nan 8.150 nan 0.000 0.522 930 K N 0.499 120.867 120.400 -0.054 0.000 2.057 930 K HA -0.199 4.121 4.320 -0.000 0.000 0.207 930 K C 1.148 177.635 176.600 -0.190 0.000 1.049 930 K CA 1.782 57.930 56.287 -0.232 0.000 0.931 930 K CB -0.127 32.081 32.500 -0.488 0.000 0.714 930 K HN 0.298 nan 8.250 nan 0.000 0.440 931 D N 1.092 121.416 120.400 -0.127 0.000 2.116 931 D HA -0.165 4.475 4.640 -0.000 0.000 0.193 931 D C 0.881 177.150 176.300 -0.051 0.000 0.998 931 D CA 1.119 55.066 54.000 -0.089 0.000 0.836 931 D CB -0.063 40.702 40.800 -0.058 0.000 0.951 931 D HN 0.237 nan 8.370 nan 0.000 0.449 936 G N 2.073 110.724 108.800 -0.249 0.000 2.134 936 G HA2 -0.123 3.836 3.960 -0.000 0.000 0.209 936 G HA3 -0.123 3.836 3.960 -0.000 0.000 0.209 936 G C 0.768 175.166 174.900 -0.836 0.000 0.993 936 G CA 0.152 44.916 45.100 -0.561 0.000 0.669 936 G HN 1.431 nan 8.290 nan 0.000 0.519 937 G N -0.395 108.159 108.800 -0.411 0.000 2.467 937 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.302 937 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.302 937 G C 0.603 175.272 174.900 -0.385 0.000 0.930 937 G CA 1.414 46.338 45.100 -0.293 0.000 1.008 937 G HN 1.086 nan 8.290 nan 0.000 0.512 938 H N -2.125 116.726 119.070 -0.365 0.000 2.543 938 H HA 0.373 4.928 4.556 -0.000 0.000 0.269 938 H C 0.382 175.163 175.328 -0.911 0.000 1.005 938 H CA 0.517 56.042 56.048 -0.872 0.000 1.146 938 H CB 0.215 28.987 29.762 -1.651 0.000 1.353 938 H HN 0.633 nan 8.280 nan 0.000 0.595 939 Y N -1.756 118.507 120.300 -0.061 0.000 2.655 939 Y HA 0.294 4.844 4.550 -0.000 0.000 0.336 939 Y C -0.094 175.830 175.900 0.040 0.000 1.154 939 Y CA -1.272 56.845 58.100 0.028 0.000 1.055 939 Y CB 1.654 40.168 38.460 0.089 0.000 1.295 939 Y HN -0.256 nan 8.280 nan 0.000 0.465 940 T N 1.246 115.945 114.554 0.241 0.000 2.771 940 T HA 0.268 4.618 4.350 -0.000 0.000 0.281 940 T C -1.433 173.378 174.700 0.184 0.000 0.982 940 T CA -0.417 61.781 62.100 0.163 0.000 0.978 940 T CB 0.064 68.995 68.868 0.104 0.000 0.930 940 T HN 0.380 nan 8.240 nan 0.000 0.447 941 Y N 3.159 123.488 120.300 0.049 0.000 2.319 941 Y HA 0.386 4.936 4.550 0.000 0.000 0.328 941 Y C 0.483 176.393 175.900 0.016 0.000 1.133 941 Y CA -0.424 57.691 58.100 0.025 0.000 1.265 941 Y CB 0.619 39.085 38.460 0.010 0.000 1.218 941 Y HN 0.593 nan 8.280 nan 0.000 0.508 942 S N 3.746 119.116 115.700 -0.550 0.000 2.509 942 S HA 0.264 4.734 4.470 -0.000 0.000 0.297 942 S C 0.158 174.503 174.600 -0.425 0.000 1.118 942 S CA -0.928 57.058 58.200 -0.356 0.000 1.074 942 S CB 1.858 64.897 63.200 -0.267 0.000 1.038 942 S HN 0.711 nan 8.310 nan 0.000 0.498 943 E N 1.100 121.206 120.200 -0.157 0.000 2.481 943 E HA 0.181 4.531 4.350 -0.000 0.000 0.198 943 E C -0.194 176.365 176.600 -0.068 0.000 1.027 943 E CA -0.003 56.354 56.400 -0.071 0.000 0.900 943 E CB 0.171 29.875 29.700 0.006 0.000 0.993 943 E HN 0.526 nan 8.360 nan 0.000 0.482 944 N N 0.393 119.042 118.700 -0.085 0.000 2.483 944 N HA 0.100 4.840 4.740 -0.000 0.000 0.269 944 N C 0.776 176.254 175.510 -0.054 0.000 1.209 944 N CA -0.072 52.947 53.050 -0.051 0.000 0.969 944 N CB 0.759 39.224 38.487 -0.037 0.000 1.173 944 N HN 0.102 nan 8.380 nan 0.000 0.475 945 R N 0.025 120.512 120.500 -0.022 0.000 2.152 945 R HA 0.005 4.345 4.340 -0.000 0.000 0.232 945 R C -0.003 176.298 176.300 0.001 0.000 1.117 945 R CA 0.867 56.962 56.100 -0.009 0.000 0.981 945 R CB 0.056 30.366 30.300 0.016 0.000 0.870 945 R HN 0.247 nan 8.270 nan 0.000 0.451 946 V N 0.949 120.869 119.914 0.011 0.000 2.668 946 V HA 0.192 4.312 4.120 -0.000 0.000 0.304 946 V C -1.205 174.897 176.094 0.012 0.000 1.071 946 V CA -0.924 61.400 62.300 0.040 0.000 0.894 946 V CB 2.312 34.187 31.823 0.087 0.000 1.008 946 V HN -0.028 nan 8.190 nan 0.000 0.425 947 E N 3.252 123.455 120.200 0.005 0.000 2.191 947 E HA 0.578 4.928 4.350 -0.000 0.000 0.263 947 E C -0.899 175.712 176.600 0.019 0.000 0.881 947 E CA -0.699 55.694 56.400 -0.011 0.000 0.757 947 E CB 1.579 31.242 29.700 -0.061 0.000 1.147 947 E HN 0.531 nan 8.360 nan 0.000 0.414 948 K N 3.248 123.661 120.400 0.021 0.000 2.367 948 K HA 0.351 4.671 4.320 -0.000 0.000 0.263 948 K C -1.522 175.094 176.600 0.026 0.000 1.000 948 K CA -0.489 55.815 56.287 0.028 0.000 0.891 948 K CB 0.896 33.410 32.500 0.024 0.000 1.117 948 K HN 0.338 nan 8.250 nan 0.000 0.443 949 D N 4.314 124.736 120.400 0.036 0.000 2.375 949 D HA 0.374 5.014 4.640 -0.000 0.000 0.259 949 D C 0.430 176.759 176.300 0.048 0.000 1.235 949 D CA 0.638 54.663 54.000 0.042 0.000 0.924 949 D CB 0.509 41.341 40.800 0.052 0.000 1.143 949 D HN 0.721 nan 8.370 nan 0.000 0.529 950 G N 3.047 111.870 108.800 0.038 0.000 2.527 950 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.268 950 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.268 950 G C 0.544 175.466 174.900 0.037 0.000 1.175 950 G CA 0.077 45.199 45.100 0.038 0.000 0.962 950 G HN 0.453 nan 8.290 nan 0.000 0.560 951 L N 0.896 122.144 121.223 0.041 0.000 2.612 951 L HA 0.339 4.679 4.340 -0.000 0.000 0.230 951 L C 1.003 177.903 176.870 0.050 0.000 1.140 951 L CA 0.642 55.506 54.840 0.039 0.000 0.896 951 L CB -0.827 41.254 42.059 0.035 0.000 1.065 951 L HN 0.336 nan 8.230 nan 0.000 0.447 952 I N 1.395 122.002 120.570 0.062 0.000 2.312 952 I HA 0.258 4.428 4.170 -0.000 0.000 0.290 952 I C -0.148 176.009 176.117 0.068 0.000 1.008 952 I CA -0.332 61.012 61.300 0.075 0.000 1.226 952 I CB 1.773 39.832 38.000 0.099 0.000 1.371 952 I HN -0.042 nan 8.210 nan 0.000 0.468 953 L N 8.278 129.551 121.223 0.083 0.000 2.372 953 L HA 0.563 4.903 4.340 -0.000 0.000 0.273 953 L C -0.029 176.946 176.870 0.176 0.000 0.989 953 L CA 0.010 54.915 54.840 0.108 0.000 0.841 953 L CB 1.430 43.542 42.059 0.089 0.000 1.225 953 L HN 0.742 nan 8.230 nan 0.000 0.414 954 T N 0.570 115.188 114.554 0.108 0.000 2.942 954 T HA 0.771 5.121 4.350 -0.000 0.000 0.289 954 T C -0.402 174.302 174.700 0.007 0.000 1.044 954 T CA -0.745 61.383 62.100 0.045 0.000 1.023 954 T CB 1.933 70.775 68.868 -0.043 0.000 1.123 954 T HN 0.501 nan 8.240 nan 0.000 0.512 955 S N -1.288 114.333 115.700 -0.130 0.000 2.651 955 S HA 0.456 4.926 4.470 -0.000 0.000 0.279 955 S C 0.817 175.329 174.600 -0.146 0.000 1.148 955 S CA -0.947 57.170 58.200 -0.139 0.000 0.837 955 S CB 1.664 64.747 63.200 -0.195 0.000 1.138 955 S HN 0.770 nan 8.310 nan 0.000 0.478 956 R N 0.855 121.304 120.500 -0.086 0.000 2.052 956 R HA 0.285 4.625 4.340 -0.000 0.000 0.226 956 R C 1.144 177.470 176.300 0.042 0.000 1.145 956 R CA 0.904 56.983 56.100 -0.035 0.000 0.952 956 R CB -0.596 29.678 30.300 -0.045 0.000 0.847 956 R HN 0.655 nan 8.270 nan 0.000 0.431 957 G N -1.207 107.612 108.800 0.032 0.000 2.554 957 G HA2 0.240 4.200 3.960 -0.000 0.000 0.306 957 G HA3 0.240 4.200 3.960 -0.000 0.000 0.306 957 G C -2.490 172.420 174.900 0.017 0.000 1.320 957 G CA -0.900 44.250 45.100 0.084 0.000 0.800 957 G HN -0.232 nan 8.290 nan 0.000 0.481 958 P HA -0.141 nan 4.420 nan 0.000 0.219 958 P C 1.919 179.250 177.300 0.052 0.000 1.158 958 P CA 2.306 65.414 63.100 0.012 0.000 0.895 958 P CB 0.097 31.807 31.700 0.017 0.000 0.792 959 G N -1.937 106.905 108.800 0.070 0.000 2.708 959 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.210 959 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.210 959 G C 0.919 175.882 174.900 0.106 0.000 1.141 959 G CA 1.275 46.431 45.100 0.093 0.000 0.788 959 G HN 0.428 nan 8.290 nan 0.000 0.531 960 T N -4.562 110.044 114.554 0.085 0.000 3.170 960 T HA 0.287 4.637 4.350 -0.000 0.000 0.288 960 T C 1.849 176.622 174.700 0.122 0.000 0.992 960 T CA 0.598 62.757 62.100 0.097 0.000 0.909 960 T CB 0.528 69.425 68.868 0.049 0.000 1.133 960 T HN -0.046 nan 8.240 nan 0.000 0.530 961 S N 0.489 116.242 115.700 0.089 0.000 2.399 961 S HA 0.111 4.581 4.470 -0.000 0.000 0.231 961 S C 1.113 175.745 174.600 0.053 0.000 1.022 961 S CA 0.926 59.160 58.200 0.057 0.000 0.983 961 S CB -0.494 62.665 63.200 -0.069 0.000 0.803 961 S HN 0.587 nan 8.310 nan 0.000 0.480 962 F N 1.459 121.475 119.950 0.110 0.000 2.187 962 F HA 0.030 4.557 4.527 0.000 0.000 0.295 962 F C 2.337 178.188 175.800 0.084 0.000 1.091 962 F CA 0.939 58.988 58.000 0.082 0.000 1.308 962 F CB -0.201 38.828 39.000 0.050 0.000 1.030 962 F HN 0.195 nan 8.300 nan 0.000 0.487 963 E N -0.440 119.923 120.200 0.272 0.000 2.150 963 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 963 E C 1.852 178.562 176.600 0.184 0.000 0.985 963 E CA 1.174 57.684 56.400 0.184 0.000 0.814 963 E CB -0.328 29.460 29.700 0.147 0.000 0.752 963 E HN 0.388 nan 8.360 nan 0.000 0.466 964 F N 1.441 121.410 119.950 0.032 0.000 2.113 964 F HA -0.092 4.435 4.527 0.000 0.000 0.297 964 F C 2.161 177.959 175.800 -0.004 0.000 1.103 964 F CA 1.456 59.457 58.000 0.003 0.000 1.248 964 F CB -0.503 38.487 39.000 -0.016 0.000 0.999 964 F HN -0.037 nan 8.300 nan 0.000 0.475 965 A N 0.558 123.330 122.820 -0.081 0.000 1.930 965 A HA -0.079 4.241 4.320 -0.000 0.000 0.217 965 A C 2.317 179.829 177.584 -0.120 0.000 1.175 965 A CA 1.624 53.536 52.037 -0.207 0.000 0.627 965 A CB -1.150 17.786 19.000 -0.107 0.000 0.815 965 A HN 0.501 nan 8.150 nan 0.000 0.443 966 L N -0.985 120.232 121.223 -0.010 0.000 2.156 966 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 966 L C 2.995 179.851 176.870 -0.024 0.000 1.095 966 L CA 0.824 55.670 54.840 0.010 0.000 0.770 966 L CB -0.399 41.700 42.059 0.066 0.000 0.914 966 L HN 0.443 nan 8.230 nan 0.000 0.439 967 A N 0.227 123.025 122.820 -0.038 0.000 1.968 967 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 967 A C 2.171 179.701 177.584 -0.091 0.000 1.169 967 A CA 1.094 53.106 52.037 -0.040 0.000 0.638 967 A CB -0.444 18.553 19.000 -0.005 0.000 0.812 967 A HN 0.322 nan 8.150 nan 0.000 0.446 968 I N -0.634 119.826 120.570 -0.185 0.000 2.163 968 I HA -0.206 3.964 4.170 -0.000 0.000 0.240 968 I C 2.368 178.417 176.117 -0.114 0.000 1.081 968 I CA 1.066 62.246 61.300 -0.200 0.000 1.353 968 I CB -0.489 37.307 38.000 -0.340 0.000 1.054 968 I HN 0.135 nan 8.210 nan 0.000 0.407 969 V N 0.924 120.779 119.914 -0.098 0.000 2.250 969 V HA -0.381 3.739 4.120 -0.000 0.000 0.250 969 V C 2.528 178.600 176.094 -0.036 0.000 1.060 969 V CA 2.438 64.705 62.300 -0.055 0.000 1.030 969 V CB -0.697 31.105 31.823 -0.035 0.000 0.643 969 V HN 0.505 nan 8.190 nan 0.000 0.445 970 E N -0.080 120.102 120.200 -0.031 0.000 2.033 970 E HA -0.297 4.053 4.350 -0.000 0.000 0.199 970 E C 2.252 178.841 176.600 -0.019 0.000 1.011 970 E CA 1.702 58.091 56.400 -0.018 0.000 0.815 970 E CB -0.358 29.335 29.700 -0.012 0.000 0.755 970 E HN 0.559 nan 8.360 nan 0.000 0.451 971 A N 0.249 123.054 122.820 -0.026 0.000 1.948 971 A HA -0.206 4.114 4.320 -0.000 0.000 0.220 971 A C 2.046 179.619 177.584 -0.018 0.000 1.177 971 A CA 1.520 53.545 52.037 -0.021 0.000 0.636 971 A CB -0.461 18.523 19.000 -0.027 0.000 0.815 971 A HN 0.289 nan 8.150 nan 0.000 0.449 972 L N -1.282 119.926 121.223 -0.025 0.000 2.168 972 L HA 0.078 4.418 4.340 -0.000 0.000 0.203 972 L C 1.539 178.401 176.870 -0.013 0.000 1.078 972 L CA 1.763 56.592 54.840 -0.018 0.000 0.780 972 L CB -0.626 41.419 42.059 -0.023 0.000 0.939 972 L HN 0.462 nan 8.230 nan 0.000 0.451 973 N N -1.355 117.337 118.700 -0.014 0.000 2.170 973 N HA 0.401 5.141 4.740 -0.000 0.000 0.222 973 N C 0.227 175.733 175.510 -0.007 0.000 1.218 973 N CA 0.384 53.429 53.050 -0.009 0.000 0.889 973 N CB 1.241 39.723 38.487 -0.009 0.000 1.083 973 N HN 0.289 nan 8.380 nan 0.000 0.520 974 G N 1.404 110.200 108.800 -0.008 0.000 2.707 974 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.686 974 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.686 974 G C 0.061 174.959 174.900 -0.003 0.000 1.315 974 G CA -0.640 44.458 45.100 -0.005 0.000 0.832 974 G HN 0.068 nan 8.290 nan 0.000 0.573 975 K N 0.332 120.731 120.400 -0.001 0.000 2.057 975 K HA 0.078 4.398 4.320 -0.000 0.000 0.206 975 K C 2.946 179.547 176.600 0.001 0.000 1.050 975 K CA 2.255 58.542 56.287 0.001 0.000 0.935 975 K CB -0.254 32.247 32.500 0.002 0.000 0.715 975 K HN 0.813 nan 8.250 nan 0.000 0.439 976 E N 1.145 121.346 120.200 0.001 0.000 2.051 976 E HA -0.121 4.229 4.350 -0.000 0.000 0.192 976 E C 2.078 178.679 176.600 0.002 0.000 0.991 976 E CA 1.644 58.045 56.400 0.001 0.000 0.799 976 E CB -1.025 28.675 29.700 0.001 0.000 0.748 976 E HN 0.092 nan 8.360 nan 0.000 0.449 977 V N 0.704 120.619 119.914 0.001 0.000 2.515 977 V HA -0.076 4.044 4.120 -0.000 0.000 0.250 977 V C 2.850 178.946 176.094 0.004 0.000 1.058 977 V CA 1.640 63.941 62.300 0.002 0.000 1.064 977 V CB -0.538 31.284 31.823 -0.001 0.000 0.675 977 V HN 0.689 nan 8.190 nan 0.000 0.461 978 A N 0.085 122.906 122.820 0.003 0.000 1.873 978 A HA -0.068 4.252 4.320 -0.000 0.000 0.215 978 A C 2.438 180.028 177.584 0.011 0.000 1.186 978 A CA 1.869 53.910 52.037 0.006 0.000 0.616 978 A CB -0.774 18.229 19.000 0.004 0.000 0.823 978 A HN 0.540 nan 8.150 nan 0.000 0.442 979 A N -0.569 122.256 122.820 0.008 0.000 1.933 979 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 979 A C 2.119 179.707 177.584 0.008 0.000 1.175 979 A CA 1.654 53.695 52.037 0.008 0.000 0.628 979 A CB -0.572 18.430 19.000 0.005 0.000 0.814 979 A HN 0.674 nan 8.150 nan 0.000 0.444 980 Q N -0.569 119.235 119.800 0.007 0.000 2.079 980 Q HA -0.097 4.243 4.340 -0.000 0.000 0.200 980 Q C 2.082 178.089 176.000 0.011 0.000 0.974 980 Q CA 1.573 57.381 55.803 0.007 0.000 0.840 980 Q CB -0.339 28.403 28.738 0.006 0.000 0.898 980 Q HN 0.489 nan 8.270 nan 0.000 0.430 981 V N 1.426 121.350 119.914 0.016 0.000 2.515 981 V HA -0.234 3.886 4.120 -0.000 0.000 0.250 981 V C 2.255 178.370 176.094 0.034 0.000 1.058 981 V CA 1.685 64.000 62.300 0.025 0.000 1.064 981 V CB -0.449 31.390 31.823 0.028 0.000 0.675 981 V HN 0.312 nan 8.190 nan 0.000 0.461 982 K N 0.439 120.856 120.400 0.028 0.000 2.057 982 K HA -0.127 4.193 4.320 -0.000 0.000 0.206 982 K C 2.257 178.857 176.600 0.000 0.000 1.050 982 K CA 1.335 57.636 56.287 0.024 0.000 0.935 982 K CB -0.325 32.186 32.500 0.019 0.000 0.715 982 K HN 0.378 nan 8.250 nan 0.000 0.439 983 A N 2.005 124.825 122.820 -0.001 0.000 1.869 983 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 983 A C -0.452 177.124 177.584 -0.012 0.000 1.203 983 A CA 1.870 53.902 52.037 -0.009 0.000 0.638 983 A CB -1.856 17.142 19.000 -0.004 0.000 0.831 983 A HN 0.382 nan 8.150 nan 0.000 0.450 984 P HA -0.129 nan 4.420 nan 0.000 0.218 984 P C 1.209 178.502 177.300 -0.013 0.000 1.146 984 P CA 0.831 63.930 63.100 -0.002 0.000 0.813 984 P CB -0.196 31.511 31.700 0.010 0.000 0.778 985 L N -1.654 119.556 121.223 -0.022 0.000 2.265 985 L HA -0.077 4.263 4.340 -0.000 0.000 0.215 985 L C 0.613 177.412 176.870 -0.118 0.000 1.117 985 L CA 0.406 55.206 54.840 -0.066 0.000 0.782 985 L CB -0.843 41.161 42.059 -0.092 0.000 0.914 985 L HN -0.222 nan 8.230 nan 0.000 0.441 986 V N 0.443 120.304 119.914 -0.088 0.000 5.961 986 V HA -0.263 3.857 4.120 -0.000 0.000 0.311 986 V C 0.298 176.314 176.094 -0.131 0.000 0.552 986 V CA 0.486 62.734 62.300 -0.088 0.000 0.641 986 V CB -2.177 29.605 31.823 -0.067 0.000 0.286 986 V HN 0.248 nan 8.190 nan 0.000 0.939 987 L N 0.203 121.335 121.223 -0.152 0.000 2.421 987 L HA 0.612 4.952 4.340 -0.000 0.000 0.263 987 L C 1.048 177.856 176.870 -0.103 0.000 1.122 987 L CA 0.305 55.036 54.840 -0.180 0.000 0.804 987 L CB 0.755 42.693 42.059 -0.201 0.000 1.150 987 L HN 0.384 nan 8.230 nan 0.000 0.457 988 K N 1.085 121.433 120.400 -0.086 0.000 2.121 988 K HA 0.521 4.841 4.320 -0.000 0.000 0.235 988 K C -0.327 176.250 176.600 -0.038 0.000 1.200 988 K CA 0.674 56.931 56.287 -0.051 0.000 1.115 988 K CB -1.083 31.394 32.500 -0.038 0.000 1.474 988 K HN 0.822 nan 8.250 nan 0.000 0.295 989 D N 0.000 120.378 120.400 -0.037 0.000 6.856 989 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 989 D CA 0.000 53.986 54.000 -0.023 0.000 0.868 989 D CB 0.000 40.788 40.800 -0.019 0.000 0.688 989 D HN 0.000 nan 8.370 nan 0.000 0.683