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 2qfb_1_A DATA FIRST_RESID 803 DATA SEQUENCE KENKKLLCRK CKALACYTAD VRVIEECHYT VLGDAFKECF VSRPHPKPKQ DATA SEQUENCE FSSFEKRAKI FCARQNCSHD WGIHVKYKTF EIPVIKIESF VVEDIATGVQ DATA SEQUENCE TLYSKWKDFH FEKIPFDPAE M 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 803 K HA 0.000 nan 4.320 nan 0.000 0.191 803 K C 0.000 176.648 176.600 0.080 0.000 0.988 803 K CA 0.000 56.336 56.287 0.081 0.000 0.838 803 K CB 0.000 32.566 32.500 0.111 0.000 1.064 804 E N 1.470 121.719 120.200 0.083 0.000 2.392 804 E HA 0.176 4.527 4.350 0.001 0.000 0.256 804 E C -0.024 176.628 176.600 0.086 0.000 1.145 804 E CA -0.249 56.195 56.400 0.074 0.000 0.929 804 E CB 0.215 29.957 29.700 0.070 0.000 0.998 804 E HN 0.360 nan 8.360 nan 0.000 0.442 805 N N 0.841 119.586 118.700 0.076 0.000 2.441 805 N HA 0.004 4.744 4.740 0.001 0.000 0.251 805 N C -0.991 174.586 175.510 0.113 0.000 1.242 805 N CA 0.451 53.554 53.050 0.087 0.000 0.898 805 N CB 0.398 38.939 38.487 0.089 0.000 1.100 805 N HN 0.242 nan 8.380 nan 0.000 0.443 806 K N 1.568 122.029 120.400 0.103 0.000 2.443 806 K HA 0.365 4.686 4.320 0.001 0.000 0.251 806 K C -0.974 175.622 176.600 -0.007 0.000 0.972 806 K CA -0.871 55.467 56.287 0.084 0.000 0.833 806 K CB 1.930 34.517 32.500 0.145 0.000 1.317 806 K HN 0.409 nan 8.250 nan 0.000 0.441 807 K N 1.303 121.648 120.400 -0.092 0.000 2.110 807 K HA 0.438 4.759 4.320 0.001 0.000 0.263 807 K C -1.005 175.459 176.600 -0.226 0.000 0.975 807 K CA -0.729 55.387 56.287 -0.286 0.000 0.895 807 K CB 0.785 33.110 32.500 -0.292 0.000 1.060 807 K HN 0.160 nan 8.250 nan 0.000 0.448 808 L N 3.839 124.882 121.223 -0.301 0.000 2.325 808 L HA 0.448 4.788 4.340 0.001 0.000 0.281 808 L C -1.071 175.699 176.870 -0.167 0.000 1.004 808 L CA -0.207 54.474 54.840 -0.264 0.000 0.823 808 L CB 1.234 43.000 42.059 -0.489 0.000 1.236 808 L HN 0.412 nan 8.230 nan 0.000 0.415 809 L N 1.974 123.169 121.223 -0.048 0.000 2.334 809 L HA 0.502 4.842 4.340 0.001 0.000 0.273 809 L C 0.013 176.929 176.870 0.077 0.000 1.013 809 L CA -0.812 54.037 54.840 0.014 0.000 0.816 809 L CB 1.853 43.902 42.059 -0.018 0.000 1.278 809 L HN 0.590 nan 8.230 nan 0.000 0.431 810 C N 2.334 121.692 119.300 0.096 0.000 2.519 810 C HA -0.016 4.445 4.460 0.001 0.000 0.402 810 C C 2.112 177.104 174.990 0.003 0.000 1.475 810 C CA -0.144 58.917 59.018 0.071 0.000 1.504 810 C CB -0.461 27.509 27.740 0.384 0.000 2.454 810 C HN 0.954 nan 8.230 nan 0.000 0.615 811 R N 3.965 124.414 120.500 -0.085 0.000 2.112 811 R HA -0.185 4.156 4.340 0.001 0.000 0.242 811 R C 2.251 178.441 176.300 -0.182 0.000 1.137 811 R CA 2.638 58.670 56.100 -0.112 0.000 0.944 811 R CB -0.259 29.997 30.300 -0.072 0.000 0.857 811 R HN 0.889 nan 8.270 nan 0.000 0.435 812 K N -0.571 119.602 120.400 -0.380 0.000 2.007 812 K HA -0.126 4.194 4.320 0.001 0.000 0.206 812 K C 2.003 178.527 176.600 -0.127 0.000 1.047 812 K CA 1.636 57.703 56.287 -0.366 0.000 0.937 812 K CB -0.225 31.888 32.500 -0.646 0.000 0.718 812 K HN 0.507 nan 8.250 nan 0.000 0.438 813 C N 0.338 119.626 119.300 -0.019 0.000 2.799 813 C HA 0.373 4.833 4.460 0.001 0.000 0.267 813 C C 0.430 175.450 174.990 0.051 0.000 1.257 813 C CA -0.356 58.684 59.018 0.037 0.000 1.702 813 C CB -0.038 27.758 27.740 0.093 0.000 1.934 813 C HN 0.516 nan 8.230 nan 0.000 0.594 814 K N -0.159 120.268 120.400 0.046 0.000 3.529 814 K HA -0.204 4.116 4.320 0.001 0.000 0.313 814 K C 0.647 177.290 176.600 0.072 0.000 1.316 814 K CA 1.266 57.575 56.287 0.037 0.000 0.988 814 K CB -2.604 29.902 32.500 0.009 0.000 1.252 814 K HN 1.007 nan 8.250 nan 0.000 0.438 815 A N 1.075 123.973 122.820 0.131 0.000 2.475 815 A HA 0.259 4.579 4.320 0.001 0.000 0.239 815 A C 0.477 178.152 177.584 0.150 0.000 1.087 815 A CA 0.004 52.134 52.037 0.156 0.000 0.779 815 A CB 0.191 19.328 19.000 0.227 0.000 1.036 815 A HN 0.287 nan 8.150 nan 0.000 0.506 816 L N 1.249 122.551 121.223 0.132 0.000 2.278 816 L HA 0.545 4.885 4.340 0.001 0.000 0.287 816 L C 0.917 177.894 176.870 0.178 0.000 1.072 816 L CA 0.815 55.701 54.840 0.075 0.000 0.819 816 L CB 0.530 42.607 42.059 0.030 0.000 1.176 816 L HN 0.759 nan 8.230 nan 0.000 0.435 817 A N 4.596 127.489 122.820 0.121 0.000 1.881 817 A HA 0.355 4.676 4.320 0.001 0.000 0.210 817 A C 0.825 178.565 177.584 0.260 0.000 1.239 817 A CA 0.960 53.171 52.037 0.290 0.000 0.629 817 A CB -0.406 18.574 19.000 -0.034 0.000 0.906 817 A HN 0.981 nan 8.150 nan 0.000 0.460 818 C N -5.406 113.835 119.300 -0.098 0.000 3.260 818 C HA 0.729 5.189 4.460 0.001 0.000 0.366 818 C C -1.579 173.221 174.990 -0.316 0.000 1.537 818 C CA -1.606 57.349 59.018 -0.106 0.000 1.160 818 C CB -0.152 27.415 27.740 -0.287 0.000 1.760 818 C HN 0.408 nan 8.230 nan 0.000 0.432 819 Y N 0.664 120.879 120.300 -0.143 0.000 2.468 819 Y HA 0.521 5.072 4.550 0.001 0.000 0.342 819 Y C 1.982 177.760 175.900 -0.203 0.000 1.021 819 Y CA 0.185 58.205 58.100 -0.133 0.000 1.079 819 Y CB 1.672 40.088 38.460 -0.073 0.000 1.226 819 Y HN 0.944 nan 8.280 nan 0.000 0.460 820 T N -1.736 112.762 114.554 -0.093 0.000 2.721 820 T HA -0.310 4.041 4.350 0.001 0.000 0.268 820 T C 1.992 176.582 174.700 -0.183 0.000 1.038 820 T CA 1.542 63.458 62.100 -0.305 0.000 1.145 820 T CB -0.511 68.131 68.868 -0.377 0.000 0.858 820 T HN 0.723 nan 8.240 nan 0.000 0.459 821 A N 2.515 125.311 122.820 -0.040 0.000 1.972 821 A HA -0.133 4.188 4.320 0.001 0.000 0.219 821 A C 2.114 179.676 177.584 -0.037 0.000 1.169 821 A CA 1.669 53.692 52.037 -0.023 0.000 0.635 821 A CB -0.627 18.363 19.000 -0.016 0.000 0.810 821 A HN 0.578 nan 8.150 nan 0.000 0.446 822 D N -0.224 120.153 120.400 -0.038 0.000 2.312 822 D HA 0.032 4.672 4.640 0.001 0.000 0.211 822 D C 0.638 176.883 176.300 -0.092 0.000 0.964 822 D CA 0.311 54.281 54.000 -0.051 0.000 0.877 822 D CB -0.382 40.394 40.800 -0.041 0.000 0.924 822 D HN 0.225 nan 8.370 nan 0.000 0.515 823 V N 1.898 121.735 119.914 -0.129 0.000 2.811 823 V HA 0.122 4.243 4.120 0.001 0.000 0.302 823 V C 0.711 176.785 176.094 -0.034 0.000 1.063 823 V CA 0.106 62.333 62.300 -0.123 0.000 1.088 823 V CB 1.004 32.715 31.823 -0.186 0.000 0.982 823 V HN 0.043 nan 8.190 nan 0.000 0.485 824 R N 2.177 122.646 120.500 -0.052 0.000 2.740 824 R HA 0.632 4.973 4.340 0.001 0.000 0.273 824 R C -1.674 174.514 176.300 -0.186 0.000 0.998 824 R CA -0.695 55.377 56.100 -0.047 0.000 0.900 824 R CB 2.223 32.542 30.300 0.033 0.000 1.223 824 R HN 0.452 nan 8.270 nan 0.000 0.466 825 V N 3.017 122.779 119.914 -0.253 0.000 2.417 825 V HA 0.542 4.662 4.120 0.001 0.000 0.291 825 V C 0.445 176.326 176.094 -0.354 0.000 1.024 825 V CA -0.753 61.224 62.300 -0.538 0.000 0.861 825 V CB 1.700 33.128 31.823 -0.659 0.000 0.985 825 V HN 0.544 nan 8.190 nan 0.000 0.436 826 I N 3.725 124.036 120.570 -0.431 0.000 2.377 826 I HA 0.434 4.604 4.170 0.001 0.000 0.293 826 I C 0.536 176.546 176.117 -0.179 0.000 0.987 826 I CA -0.352 60.720 61.300 -0.380 0.000 1.185 826 I CB 1.438 38.997 38.000 -0.735 0.000 1.341 826 I HN 0.697 nan 8.210 nan 0.000 0.455 827 E N 4.998 125.152 120.200 -0.077 0.000 2.722 827 E HA -0.277 4.073 4.350 0.001 0.000 0.265 827 E C 0.451 177.023 176.600 -0.046 0.000 1.081 827 E CA 1.254 57.663 56.400 0.016 0.000 0.781 827 E CB -1.415 28.366 29.700 0.135 0.000 1.372 827 E HN 0.924 nan 8.360 nan 0.000 0.423 828 E N -3.367 116.745 120.200 -0.146 0.000 4.278 828 E HA -0.320 4.031 4.350 0.001 0.000 0.339 828 E C 0.649 177.076 176.600 -0.288 0.000 0.624 828 E CA 1.651 57.936 56.400 -0.191 0.000 1.405 828 E CB -1.890 27.752 29.700 -0.098 0.000 1.797 828 E HN 0.643 nan 8.360 nan 0.000 0.400 829 C N -0.667 118.429 119.300 -0.341 0.000 3.304 829 C HA 0.584 5.044 4.460 0.001 0.000 0.264 829 C C -0.176 174.430 174.990 -0.640 0.000 2.233 829 C CA -0.725 58.058 59.018 -0.393 0.000 1.661 829 C CB -0.895 26.698 27.740 -0.245 0.000 3.383 829 C HN 0.277 nan 8.230 nan 0.000 0.427 830 H N 0.037 118.810 119.070 -0.495 0.000 3.013 830 H HA 0.538 5.094 4.556 0.001 0.000 0.326 830 H C -1.372 173.550 175.328 -0.677 0.000 0.973 830 H CA -0.077 55.751 56.048 -0.366 0.000 1.369 830 H CB 0.873 30.519 29.762 -0.194 0.000 1.598 830 H HN 0.370 nan 8.280 nan 0.000 0.518 831 Y N 1.392 121.408 120.300 -0.474 0.000 2.330 831 Y HA 0.455 5.005 4.550 0.001 0.000 0.336 831 Y C 0.829 176.491 175.900 -0.396 0.000 1.036 831 Y CA -0.465 57.287 58.100 -0.581 0.000 1.125 831 Y CB 1.922 39.671 38.460 -1.185 0.000 1.194 831 Y HN 0.490 nan 8.280 nan 0.000 0.469 832 T N 1.900 116.303 114.554 -0.252 0.000 2.926 832 T HA 0.763 5.113 4.350 0.001 0.000 0.289 832 T C -1.530 173.060 174.700 -0.184 0.000 1.054 832 T CA -0.658 61.304 62.100 -0.231 0.000 1.015 832 T CB 1.016 69.701 68.868 -0.305 0.000 1.167 832 T HN 0.318 nan 8.240 nan 0.000 0.526 833 V N 3.997 123.817 119.914 -0.156 0.000 2.409 833 V HA 0.438 4.558 4.120 0.001 0.000 0.290 833 V C 0.127 176.229 176.094 0.013 0.000 1.017 833 V CA -0.833 61.344 62.300 -0.203 0.000 0.841 833 V CB 1.093 32.477 31.823 -0.732 0.000 1.003 833 V HN 0.759 nan 8.190 nan 0.000 0.426 834 L N 3.858 125.090 121.223 0.015 0.000 2.476 834 L HA 0.719 5.059 4.340 0.001 0.000 0.264 834 L C 0.991 177.940 176.870 0.130 0.000 1.224 834 L CA 0.604 55.490 54.840 0.077 0.000 0.821 834 L CB 0.464 42.541 42.059 0.030 0.000 1.101 834 L HN 0.928 nan 8.230 nan 0.000 0.488 835 G N 1.069 109.957 108.800 0.147 0.000 2.712 835 G HA2 -0.147 3.813 3.960 0.001 0.000 0.686 835 G HA3 -0.147 3.813 3.960 0.001 0.000 0.686 835 G C -0.161 174.867 174.900 0.213 0.000 1.181 835 G CA -0.432 44.765 45.100 0.163 0.000 0.762 835 G HN 0.691 nan 8.290 nan 0.000 0.641 836 D N 0.677 121.172 120.400 0.157 0.000 2.149 836 D HA 0.017 4.657 4.640 0.001 0.000 0.201 836 D C 2.774 179.164 176.300 0.150 0.000 0.972 836 D CA 1.636 55.718 54.000 0.137 0.000 0.835 836 D CB -0.273 40.581 40.800 0.090 0.000 0.966 836 D HN 0.853 nan 8.370 nan 0.000 0.476 837 A N 1.275 124.196 122.820 0.169 0.000 1.884 837 A HA -0.252 4.069 4.320 0.001 0.000 0.219 837 A C 2.083 179.828 177.584 0.269 0.000 1.197 837 A CA 1.373 53.523 52.037 0.189 0.000 0.637 837 A CB -1.197 17.924 19.000 0.202 0.000 0.827 837 A HN 0.242 nan 8.150 nan 0.000 0.450 838 F N 1.635 121.698 119.950 0.189 0.000 2.202 838 F HA -0.159 4.368 4.527 0.001 0.000 0.301 838 F C 2.191 178.190 175.800 0.332 0.000 1.082 838 F CA 1.890 60.059 58.000 0.281 0.000 1.313 838 F CB -0.042 39.126 39.000 0.279 0.000 1.024 838 F HN 0.278 nan 8.300 nan 0.000 0.495 839 K N -0.262 120.201 120.400 0.105 0.000 2.515 839 K HA -0.093 4.227 4.320 0.001 0.000 0.196 839 K C 1.259 177.634 176.600 -0.376 0.000 1.038 839 K CA 0.775 56.937 56.287 -0.207 0.000 0.967 839 K CB -0.422 32.043 32.500 -0.058 0.000 0.780 839 K HN 0.335 nan 8.250 nan 0.000 0.483 840 E N 0.612 120.720 120.200 -0.153 0.000 2.299 840 E HA -0.015 4.335 4.350 0.001 0.000 0.193 840 E C 1.747 178.270 176.600 -0.129 0.000 0.998 840 E CA 0.484 56.811 56.400 -0.122 0.000 0.851 840 E CB -0.105 29.593 29.700 -0.005 0.000 0.795 840 E HN 0.313 nan 8.360 nan 0.000 0.492 841 C N 0.549 119.793 119.300 -0.094 0.000 2.485 841 C HA 0.116 4.577 4.460 0.001 0.000 0.277 841 C C 1.122 176.016 174.990 -0.161 0.000 1.376 841 C CA -0.378 58.658 59.018 0.030 0.000 1.759 841 C CB -1.074 26.903 27.740 0.394 0.000 1.970 841 C HN 0.281 nan 8.230 nan 0.000 0.509 842 F N 0.558 120.290 119.950 -0.363 0.000 2.598 842 F HA 0.811 5.338 4.527 0.001 0.000 0.327 842 F C -0.637 175.029 175.800 -0.223 0.000 1.057 842 F CA -1.485 56.250 58.000 -0.441 0.000 0.957 842 F CB 0.773 39.488 39.000 -0.475 0.000 1.278 842 F HN -0.114 nan 8.300 nan 0.000 0.484 843 V N -0.929 118.960 119.914 -0.042 0.000 2.823 843 V HA 0.746 4.866 4.120 0.001 0.000 0.312 843 V C -0.655 175.607 176.094 0.280 0.000 1.072 843 V CA -0.818 61.458 62.300 -0.041 0.000 0.937 843 V CB 1.100 32.889 31.823 -0.058 0.000 1.013 843 V HN 0.913 nan 8.190 nan 0.000 0.430 844 S N 2.893 118.712 115.700 0.199 0.000 2.462 844 S HA 0.654 5.124 4.470 0.001 0.000 0.294 844 S C -0.272 174.436 174.600 0.180 0.000 1.144 844 S CA -0.692 57.661 58.200 0.256 0.000 1.088 844 S CB 0.833 64.122 63.200 0.148 0.000 1.009 844 S HN 0.766 nan 8.310 nan 0.000 0.484 845 R N 2.734 123.393 120.500 0.265 0.000 2.388 845 R HA 0.351 4.692 4.340 0.001 0.000 0.314 845 R C -2.876 173.521 176.300 0.162 0.000 0.959 845 R CA -2.077 54.122 56.100 0.165 0.000 0.851 845 R CB 1.256 31.631 30.300 0.125 0.000 1.168 845 R HN 0.358 nan 8.270 nan 0.000 0.472 846 P HA -0.160 nan 4.420 nan 0.000 0.264 846 P C -0.871 176.497 177.300 0.113 0.000 1.173 846 P CA 0.522 63.685 63.100 0.105 0.000 0.761 846 P CB 0.437 32.175 31.700 0.062 0.000 0.794 847 H N 5.108 124.241 119.070 0.106 0.000 2.551 847 H HA 0.201 4.757 4.556 0.001 0.000 0.321 847 H C -1.496 173.881 175.328 0.081 0.000 1.028 847 H CA -2.276 53.835 56.048 0.105 0.000 1.215 847 H CB 1.344 31.181 29.762 0.125 0.000 1.414 847 H HN 0.311 nan 8.280 nan 0.000 0.480 848 P HA -0.080 nan 4.420 nan 0.000 0.221 848 P C 0.193 177.643 177.300 0.250 0.000 1.150 848 P CA 0.730 63.958 63.100 0.214 0.000 0.800 848 P CB 0.824 32.590 31.700 0.110 0.000 0.787 849 K N 1.156 121.810 120.400 0.424 0.000 2.800 849 K HA 0.295 4.615 4.320 0.001 0.000 0.185 849 K C -2.508 173.985 176.600 -0.178 0.000 1.082 849 K CA -2.479 53.883 56.287 0.126 0.000 0.978 849 K CB 0.488 33.071 32.500 0.138 0.000 1.364 849 K HN 0.038 nan 8.250 nan 0.000 0.592 850 P HA 0.096 nan 4.420 nan 0.000 0.275 850 P C -0.483 176.744 177.300 -0.122 0.000 1.227 850 P CA -0.406 62.600 63.100 -0.157 0.000 0.781 850 P CB 1.258 32.981 31.700 0.037 0.000 0.906 851 K N 1.267 121.575 120.400 -0.153 0.000 2.233 851 K HA 0.142 4.462 4.320 0.001 0.000 0.239 851 K C 0.545 177.041 176.600 -0.172 0.000 1.064 851 K CA 0.085 56.233 56.287 -0.232 0.000 0.884 851 K CB 0.067 32.291 32.500 -0.459 0.000 1.166 851 K HN 0.415 nan 8.250 nan 0.000 0.512 852 Q N 1.122 120.764 119.800 -0.264 0.000 3.122 852 Q HA 0.245 4.586 4.340 0.001 0.000 0.282 852 Q C -1.038 174.866 176.000 -0.159 0.000 0.947 852 Q CA -0.308 55.424 55.803 -0.119 0.000 0.812 852 Q CB 0.075 28.770 28.738 -0.071 0.000 1.333 852 Q HN 0.384 nan 8.270 nan 0.000 0.430 853 F N -0.415 119.487 119.950 -0.080 0.000 2.640 853 F HA -0.080 4.447 4.527 0.001 0.000 0.329 853 F C 1.819 177.460 175.800 -0.266 0.000 1.224 853 F CA 0.711 58.575 58.000 -0.227 0.000 1.373 853 F CB 0.551 39.254 39.000 -0.495 0.000 1.129 853 F HN 0.370 nan 8.300 nan 0.000 0.610 854 S N -0.423 115.210 115.700 -0.112 0.000 2.371 854 S HA -0.109 4.361 4.470 0.001 0.000 0.221 854 S C 1.943 176.452 174.600 -0.151 0.000 1.036 854 S CA 0.961 59.093 58.200 -0.113 0.000 0.965 854 S CB -0.376 62.782 63.200 -0.069 0.000 0.845 854 S HN 0.681 nan 8.310 nan 0.000 0.475 855 S N 1.222 116.739 115.700 -0.305 0.000 2.478 855 S HA 0.290 4.760 4.470 0.001 0.000 0.222 855 S C 0.390 174.973 174.600 -0.028 0.000 1.008 855 S CA -0.377 57.731 58.200 -0.152 0.000 0.928 855 S CB -0.428 62.728 63.200 -0.074 0.000 0.781 855 S HN 0.574 nan 8.310 nan 0.000 0.518 856 F N -0.147 119.829 119.950 0.044 0.000 2.706 856 F HA 0.766 5.294 4.527 0.001 0.000 0.328 856 F C -0.547 175.303 175.800 0.084 0.000 1.123 856 F CA -1.392 56.639 58.000 0.052 0.000 0.978 856 F CB 1.100 40.084 39.000 -0.026 0.000 1.404 856 F HN -0.060 nan 8.300 nan 0.000 0.497 857 E N 2.007 122.460 120.200 0.421 0.000 2.182 857 E HA 0.212 4.562 4.350 0.001 0.000 0.258 857 E C -1.153 175.644 176.600 0.329 0.000 0.879 857 E CA -0.779 55.811 56.400 0.317 0.000 0.754 857 E CB 1.449 31.262 29.700 0.188 0.000 1.162 857 E HN 0.686 nan 8.360 nan 0.000 0.419 858 K N 3.514 124.165 120.400 0.420 0.000 2.414 858 K HA 0.078 4.399 4.320 0.001 0.000 0.272 858 K C 0.522 177.260 176.600 0.230 0.000 0.993 858 K CA 0.333 56.823 56.287 0.338 0.000 0.964 858 K CB 0.649 33.463 32.500 0.524 0.000 0.925 858 K HN 0.598 nan 8.250 nan 0.000 0.487 859 R N 1.029 121.651 120.500 0.203 0.000 2.646 859 R HA 0.250 4.590 4.340 0.001 0.000 0.226 859 R C -0.732 175.691 176.300 0.205 0.000 0.928 859 R CA 0.155 56.364 56.100 0.182 0.000 1.010 859 R CB 1.365 31.758 30.300 0.156 0.000 1.516 859 R HN 0.645 nan 8.270 nan 0.000 0.621 860 A N 0.717 123.671 122.820 0.224 0.000 2.540 860 A HA 0.503 4.824 4.320 0.001 0.000 0.291 860 A C -1.707 176.006 177.584 0.215 0.000 1.083 860 A CA -0.794 51.390 52.037 0.245 0.000 0.650 860 A CB 1.182 20.303 19.000 0.200 0.000 1.292 860 A HN -0.022 nan 8.150 nan 0.000 0.435 861 K N 0.789 121.317 120.400 0.213 0.000 2.159 861 K HA 0.641 4.961 4.320 0.001 0.000 0.266 861 K C -0.570 175.954 176.600 -0.127 0.000 0.975 861 K CA -0.366 55.914 56.287 -0.011 0.000 0.865 861 K CB 1.685 34.147 32.500 -0.065 0.000 1.087 861 K HN 0.657 nan 8.250 nan 0.000 0.446 862 I N -0.767 119.595 120.570 -0.347 0.000 2.577 862 I HA 0.610 4.780 4.170 0.001 0.000 0.305 862 I C -0.966 174.771 176.117 -0.632 0.000 0.986 862 I CA -0.781 60.411 61.300 -0.180 0.000 1.189 862 I CB 0.770 38.638 38.000 -0.220 0.000 1.355 862 I HN 0.310 nan 8.210 nan 0.000 0.476 863 F N 2.948 122.816 119.950 -0.136 0.000 2.613 863 F HA 0.417 4.944 4.527 0.001 0.000 0.314 863 F C 0.052 175.383 175.800 -0.782 0.000 1.075 863 F CA -1.131 56.624 58.000 -0.408 0.000 0.945 863 F CB 1.065 39.941 39.000 -0.207 0.000 1.310 863 F HN 0.644 nan 8.300 nan 0.000 0.467 864 C N 2.173 120.921 119.300 -0.920 0.000 2.523 864 C HA 0.393 4.854 4.460 0.001 0.000 0.406 864 C C 1.689 176.511 174.990 -0.280 0.000 1.449 864 C CA 0.353 58.896 59.018 -0.792 0.000 1.588 864 C CB -0.983 26.729 27.740 -0.045 0.000 2.514 864 C HN 0.949 nan 8.230 nan 0.000 0.606 865 A N 5.584 128.264 122.820 -0.233 0.000 1.930 865 A HA 0.012 4.332 4.320 0.001 0.000 0.217 865 A C 1.375 178.927 177.584 -0.054 0.000 1.175 865 A CA 0.776 52.739 52.037 -0.124 0.000 0.627 865 A CB -0.389 18.539 19.000 -0.121 0.000 0.815 865 A HN 0.902 nan 8.150 nan 0.000 0.443 866 R N 0.659 121.158 120.500 -0.002 0.000 2.503 866 R HA -0.053 4.287 4.340 0.001 0.000 0.271 866 R C 0.462 176.767 176.300 0.008 0.000 0.960 866 R CA 0.439 56.556 56.100 0.029 0.000 1.104 866 R CB -0.244 30.104 30.300 0.079 0.000 0.879 866 R HN 0.670 nan 8.270 nan 0.000 0.420 867 Q N 2.527 122.330 119.800 0.005 0.000 2.337 867 Q HA -0.035 4.306 4.340 0.001 0.000 0.270 867 Q C -0.274 175.727 176.000 0.001 0.000 1.002 867 Q CA 0.135 55.934 55.803 -0.006 0.000 0.888 867 Q CB 0.456 29.190 28.738 -0.007 0.000 1.222 867 Q HN 0.597 nan 8.270 nan 0.000 0.400 868 N N 1.463 120.158 118.700 -0.008 0.000 2.725 868 N HA -0.254 4.486 4.740 0.001 0.000 0.249 868 N C -0.299 175.218 175.510 0.011 0.000 1.103 868 N CA 0.887 53.935 53.050 -0.003 0.000 0.707 868 N CB -1.599 36.887 38.487 -0.003 0.000 1.043 868 N HN 0.637 nan 8.380 nan 0.000 0.553 869 C N -0.656 118.657 119.300 0.022 0.000 3.196 869 C HA 0.238 4.699 4.460 0.001 0.000 0.177 869 C C 1.036 176.075 174.990 0.080 0.000 2.554 869 C CA 1.312 60.364 59.018 0.057 0.000 1.132 869 C CB -0.049 27.744 27.740 0.090 0.000 1.234 869 C HN 0.573 nan 8.230 nan 0.000 0.728 870 S N 1.728 117.469 115.700 0.068 0.000 3.614 870 S HA -0.221 4.250 4.470 0.001 0.000 0.360 870 S C -0.290 174.453 174.600 0.238 0.000 1.023 870 S CA 1.037 59.277 58.200 0.068 0.000 1.114 870 S CB -2.027 61.138 63.200 -0.059 0.000 0.907 870 S HN 0.884 nan 8.310 nan 0.000 0.470 871 H N 2.050 121.205 119.070 0.140 0.000 2.707 871 H HA 0.418 4.974 4.556 0.001 0.000 0.359 871 H C 0.075 175.539 175.328 0.227 0.000 1.113 871 H CA -0.098 56.070 56.048 0.200 0.000 1.422 871 H CB 0.584 30.489 29.762 0.239 0.000 1.443 871 H HN 0.245 nan 8.280 nan 0.000 0.591 872 D N 3.102 123.414 120.400 -0.146 0.000 2.348 872 D HA -0.036 4.604 4.640 0.001 0.000 0.253 872 D C -0.149 176.023 176.300 -0.214 0.000 1.161 872 D CA -0.137 53.703 54.000 -0.267 0.000 0.876 872 D CB 0.246 40.937 40.800 -0.183 0.000 1.160 872 D HN 0.535 nan 8.370 nan 0.000 0.459 873 W N 3.026 124.074 121.300 -0.420 0.000 2.842 873 W HA 0.366 5.027 4.660 0.001 0.000 0.267 873 W C 1.120 177.571 176.519 -0.113 0.000 1.219 873 W CA 0.325 57.512 57.345 -0.264 0.000 1.458 873 W CB 0.053 29.522 29.460 0.016 0.000 1.006 873 W HN 0.612 nan 8.180 nan 0.000 0.603 874 G N 0.179 108.982 108.800 0.005 0.000 2.368 874 G HA2 0.272 4.233 3.960 0.001 0.000 0.269 874 G HA3 0.272 4.233 3.960 0.001 0.000 0.269 874 G C -1.343 173.500 174.900 -0.094 0.000 1.291 874 G CA -0.460 44.641 45.100 0.001 0.000 0.903 874 G HN 0.069 nan 8.290 nan 0.000 0.483 875 I N -2.433 118.090 120.570 -0.079 0.000 2.982 875 I HA 0.805 4.975 4.170 0.001 0.000 0.312 875 I C -0.649 175.390 176.117 -0.131 0.000 1.041 875 I CA -1.106 60.152 61.300 -0.069 0.000 1.053 875 I CB 2.413 40.388 38.000 -0.041 0.000 1.248 875 I HN 0.599 nan 8.210 nan 0.000 0.471 876 H N 2.667 121.674 119.070 -0.105 0.000 2.529 876 H HA 0.732 5.288 4.556 0.001 0.000 0.348 876 H C -1.308 173.959 175.328 -0.102 0.000 1.079 876 H CA -0.385 55.599 56.048 -0.107 0.000 1.198 876 H CB 2.091 31.858 29.762 0.009 0.000 1.521 876 H HN 0.710 nan 8.280 nan 0.000 0.514 877 V N 1.913 121.738 119.914 -0.148 0.000 3.167 877 V HA 0.537 4.657 4.120 0.001 0.000 0.310 877 V C -0.881 175.243 176.094 0.050 0.000 1.207 877 V CA -1.180 61.082 62.300 -0.063 0.000 1.059 877 V CB 2.268 33.852 31.823 -0.398 0.000 1.079 877 V HN 0.686 nan 8.190 nan 0.000 0.446 878 K N 1.381 121.855 120.400 0.123 0.000 2.316 878 K HA 0.483 4.803 4.320 0.001 0.000 0.267 878 K C -2.007 174.723 176.600 0.215 0.000 1.025 878 K CA -0.580 55.803 56.287 0.160 0.000 0.896 878 K CB 1.007 33.587 32.500 0.133 0.000 1.124 878 K HN 0.849 nan 8.250 nan 0.000 0.451 879 Y N 5.838 126.188 120.300 0.084 0.000 2.328 879 Y HA 0.226 4.777 4.550 0.001 0.000 0.336 879 Y C 0.154 176.170 175.900 0.193 0.000 0.960 879 Y CA -0.231 57.930 58.100 0.102 0.000 1.134 879 Y CB 0.729 39.153 38.460 -0.059 0.000 1.166 879 Y HN 0.886 nan 8.280 nan 0.000 0.464 880 K N 1.055 121.233 120.400 -0.370 0.000 1.902 880 K HA -0.302 4.018 4.320 0.001 0.000 0.144 880 K C 0.657 177.120 176.600 -0.228 0.000 0.912 880 K CA 2.538 58.632 56.287 -0.321 0.000 0.315 880 K CB -1.587 30.719 32.500 -0.323 0.000 0.723 880 K HN 0.769 nan 8.250 nan 0.000 0.785 881 T N -0.549 113.718 114.554 -0.478 0.000 3.182 881 T HA 0.458 4.808 4.350 0.001 0.000 0.277 881 T C 0.077 174.424 174.700 -0.588 0.000 1.013 881 T CA -0.474 61.295 62.100 -0.552 0.000 0.900 881 T CB -0.280 68.230 68.868 -0.597 0.000 1.098 881 T HN 0.229 nan 8.240 nan 0.000 0.543 882 F N 1.224 121.237 119.950 0.105 0.000 2.492 882 F HA 0.648 5.176 4.527 0.001 0.000 0.327 882 F C 0.297 176.176 175.800 0.131 0.000 1.079 882 F CA -1.381 56.705 58.000 0.142 0.000 0.967 882 F CB 1.253 40.383 39.000 0.217 0.000 1.169 882 F HN -0.138 nan 8.300 nan 0.000 0.472 883 E N 4.391 124.794 120.200 0.338 0.000 2.081 883 E HA 0.445 4.795 4.350 0.001 0.000 0.276 883 E C -0.535 176.287 176.600 0.371 0.000 0.950 883 E CA -0.193 56.410 56.400 0.339 0.000 0.776 883 E CB 1.654 31.536 29.700 0.303 0.000 1.094 883 E HN 0.677 nan 8.360 nan 0.000 0.402 884 I N -0.316 120.290 120.570 0.061 0.000 2.969 884 I HA 0.681 4.851 4.170 0.001 0.000 0.307 884 I C -2.841 172.745 176.117 -0.885 0.000 1.149 884 I CA -2.838 58.302 61.300 -0.266 0.000 1.008 884 I CB 2.939 40.824 38.000 -0.191 0.000 1.232 884 I HN 0.071 nan 8.210 nan 0.000 0.435 885 P HA 0.350 nan 4.420 nan 0.000 0.282 885 P C -1.051 175.993 177.300 -0.428 0.000 1.259 885 P CA -0.465 62.250 63.100 -0.640 0.000 0.826 885 P CB 2.312 33.767 31.700 -0.408 0.000 1.064 886 V N 3.201 122.901 119.914 -0.356 0.000 2.532 886 V HA 0.293 4.414 4.120 0.001 0.000 0.294 886 V C 0.398 176.457 176.094 -0.059 0.000 1.036 886 V CA -0.589 61.544 62.300 -0.278 0.000 0.876 886 V CB 1.256 32.787 31.823 -0.487 0.000 1.012 886 V HN 0.446 nan 8.190 nan 0.000 0.432 887 I N 1.416 122.040 120.570 0.090 0.000 2.676 887 I HA 0.678 4.848 4.170 0.001 0.000 0.309 887 I C -0.277 176.120 176.117 0.468 0.000 0.990 887 I CA -0.793 60.690 61.300 0.305 0.000 1.168 887 I CB 1.599 39.798 38.000 0.331 0.000 1.343 887 I HN 0.413 nan 8.210 nan 0.000 0.482 888 K N 3.747 124.425 120.400 0.462 0.000 2.263 888 K HA 0.285 4.605 4.320 0.001 0.000 0.272 888 K C 0.503 177.254 176.600 0.251 0.000 1.033 888 K CA -0.661 55.842 56.287 0.358 0.000 0.884 888 K CB 2.298 34.896 32.500 0.164 0.000 1.107 888 K HN 0.586 nan 8.250 nan 0.000 0.460 889 I N 2.878 123.361 120.570 -0.146 0.000 2.248 889 I HA -0.288 3.882 4.170 0.001 0.000 0.248 889 I C 2.056 178.059 176.117 -0.190 0.000 1.107 889 I CA 1.776 62.743 61.300 -0.554 0.000 1.373 889 I CB -0.149 36.981 38.000 -1.451 0.000 1.055 889 I HN 0.765 nan 8.210 nan 0.000 0.418 890 E N -0.512 119.594 120.200 -0.156 0.000 2.267 890 E HA -0.194 4.156 4.350 0.001 0.000 0.197 890 E C 1.969 178.487 176.600 -0.138 0.000 0.998 890 E CA 1.131 57.462 56.400 -0.115 0.000 0.830 890 E CB -0.036 29.624 29.700 -0.067 0.000 0.751 890 E HN 0.495 nan 8.360 nan 0.000 0.491 891 S N -0.540 115.015 115.700 -0.241 0.000 2.561 891 S HA 0.075 4.545 4.470 0.001 0.000 0.225 891 S C -0.164 173.888 174.600 -0.913 0.000 0.977 891 S CA 0.274 58.125 58.200 -0.583 0.000 0.926 891 S CB 0.060 62.725 63.200 -0.891 0.000 0.769 891 S HN 0.142 nan 8.310 nan 0.000 0.533 892 F N -0.630 119.191 119.950 -0.215 0.000 2.712 892 F HA 0.659 5.187 4.527 0.001 0.000 0.367 892 F C -0.200 175.463 175.800 -0.228 0.000 1.132 892 F CA -1.182 56.664 58.000 -0.256 0.000 1.066 892 F CB 0.885 39.674 39.000 -0.353 0.000 1.416 892 F HN -0.385 nan 8.300 nan 0.000 0.515 893 V N 1.714 121.621 119.914 -0.012 0.000 2.525 893 V HA 0.386 4.507 4.120 0.001 0.000 0.299 893 V C -0.994 175.018 176.094 -0.136 0.000 1.034 893 V CA -0.822 61.408 62.300 -0.116 0.000 0.863 893 V CB 1.900 33.661 31.823 -0.104 0.000 0.999 893 V HN 0.475 nan 8.190 nan 0.000 0.423 894 V N 4.879 124.662 119.914 -0.217 0.000 2.406 894 V HA 0.393 4.513 4.120 0.001 0.000 0.272 894 V C 0.120 176.129 176.094 -0.141 0.000 1.043 894 V CA -0.197 61.983 62.300 -0.201 0.000 0.915 894 V CB 1.421 33.054 31.823 -0.317 0.000 0.988 894 V HN 0.949 nan 8.190 nan 0.000 0.466 895 E N 3.614 123.759 120.200 -0.092 0.000 2.187 895 E HA 0.314 4.665 4.350 0.001 0.000 0.268 895 E C -1.108 175.480 176.600 -0.020 0.000 0.896 895 E CA -0.794 55.568 56.400 -0.062 0.000 0.766 895 E CB 1.532 31.194 29.700 -0.064 0.000 1.142 895 E HN 0.675 nan 8.360 nan 0.000 0.408 896 D N 4.693 125.093 120.400 0.000 0.000 2.317 896 D HA 0.078 4.719 4.640 0.001 0.000 0.252 896 D C 1.227 177.541 176.300 0.024 0.000 1.174 896 D CA -0.074 53.945 54.000 0.030 0.000 0.866 896 D CB 0.738 41.560 40.800 0.037 0.000 1.127 896 D HN 0.579 nan 8.370 nan 0.000 0.467 897 I N 3.095 123.689 120.570 0.040 0.000 2.151 897 I HA -0.299 3.872 4.170 0.001 0.000 0.243 897 I C 2.125 178.263 176.117 0.036 0.000 1.080 897 I CA 1.433 62.760 61.300 0.044 0.000 1.339 897 I CB -0.309 37.736 38.000 0.076 0.000 1.039 897 I HN 0.461 nan 8.210 nan 0.000 0.409 898 A N -0.051 122.792 122.820 0.037 0.000 2.235 898 A HA -0.054 4.266 4.320 0.001 0.000 0.208 898 A C 1.952 179.549 177.584 0.022 0.000 1.172 898 A CA 1.681 53.736 52.037 0.030 0.000 0.786 898 A CB -0.685 18.334 19.000 0.032 0.000 0.804 898 A HN 0.601 nan 8.150 nan 0.000 0.479 899 T N -7.523 107.041 114.554 0.018 0.000 3.074 899 T HA 0.401 4.751 4.350 0.001 0.000 0.258 899 T C 1.427 176.129 174.700 0.002 0.000 0.891 899 T CA 1.043 63.149 62.100 0.010 0.000 0.867 899 T CB -0.048 68.826 68.868 0.011 0.000 1.261 899 T HN 1.643 nan 8.240 nan 0.000 0.537 900 G N 1.562 110.362 108.800 0.000 0.000 2.184 900 G HA2 -0.247 3.714 3.960 0.001 0.000 0.264 900 G HA3 -0.247 3.714 3.960 0.001 0.000 0.264 900 G C 0.134 175.019 174.900 -0.024 0.000 0.975 900 G CA 0.028 45.122 45.100 -0.011 0.000 0.642 900 G HN 0.909 nan 8.290 nan 0.000 0.536 901 V N 1.449 121.351 119.914 -0.021 0.000 2.599 901 V HA 0.259 4.380 4.120 0.001 0.000 0.300 901 V C 0.717 176.776 176.094 -0.059 0.000 1.034 901 V CA 0.728 63.006 62.300 -0.036 0.000 1.115 901 V CB 1.098 32.906 31.823 -0.025 0.000 0.934 901 V HN 0.508 nan 8.190 nan 0.000 0.485 902 Q N 3.025 122.773 119.800 -0.086 0.000 2.316 902 Q HA 0.531 4.871 4.340 0.001 0.000 0.264 902 Q C -0.620 175.265 176.000 -0.192 0.000 0.987 902 Q CA -0.541 55.187 55.803 -0.124 0.000 0.852 902 Q CB 2.249 30.922 28.738 -0.110 0.000 1.287 902 Q HN 0.728 nan 8.270 nan 0.000 0.448 903 T N 2.561 116.943 114.554 -0.287 0.000 2.856 903 T HA 0.490 4.840 4.350 0.001 0.000 0.283 903 T C -0.411 173.936 174.700 -0.589 0.000 1.008 903 T CA -0.633 61.167 62.100 -0.501 0.000 0.997 903 T CB 0.677 69.086 68.868 -0.764 0.000 0.992 903 T HN 0.327 nan 8.240 nan 0.000 0.454 904 L N 3.922 124.805 121.223 -0.566 0.000 2.277 904 L HA 0.459 4.800 4.340 0.001 0.000 0.284 904 L C -1.019 175.549 176.870 -0.503 0.000 1.028 904 L CA -0.867 53.715 54.840 -0.429 0.000 0.835 904 L CB 0.227 42.132 42.059 -0.256 0.000 1.215 904 L HN 0.624 nan 8.230 nan 0.000 0.425 905 Y N 0.779 120.889 120.300 -0.317 0.000 2.352 905 Y HA 0.177 4.727 4.550 0.000 0.000 0.326 905 Y C 1.160 176.902 175.900 -0.264 0.000 1.166 905 Y CA -0.133 57.777 58.100 -0.316 0.000 1.182 905 Y CB 2.013 40.190 38.460 -0.471 0.000 1.216 905 Y HN 0.503 nan 8.280 nan 0.000 0.474 906 S N 0.953 116.642 115.700 -0.018 0.000 2.506 906 S HA 0.311 4.781 4.470 0.001 0.000 0.219 906 S C -0.207 174.356 174.600 -0.061 0.000 1.031 906 S CA 0.033 58.203 58.200 -0.050 0.000 0.911 906 S CB 0.080 63.266 63.200 -0.024 0.000 0.812 906 S HN 0.636 nan 8.310 nan 0.000 0.497 907 K N -0.478 119.883 120.400 -0.064 0.000 2.535 907 K HA 0.210 4.530 4.320 0.001 0.000 0.251 907 K C -0.928 175.629 176.600 -0.072 0.000 0.942 907 K CA -0.608 55.653 56.287 -0.043 0.000 0.798 907 K CB 0.957 33.477 32.500 0.034 0.000 1.267 907 K HN 0.129 nan 8.250 nan 0.000 0.434 908 W N 2.914 124.164 121.300 -0.082 0.000 2.341 908 W HA -0.215 4.445 4.660 0.000 0.000 0.283 908 W C 2.007 178.426 176.519 -0.167 0.000 1.215 908 W CA 1.284 58.513 57.345 -0.194 0.000 1.211 908 W CB -0.115 29.099 29.460 -0.410 0.000 1.131 908 W HN 0.668 nan 8.180 nan 0.000 0.552 909 K N 0.055 120.533 120.400 0.130 0.000 2.160 909 K HA -0.216 4.105 4.320 0.001 0.000 0.206 909 K C 1.045 177.622 176.600 -0.037 0.000 1.047 909 K CA 2.141 58.468 56.287 0.067 0.000 0.930 909 K CB -0.520 32.026 32.500 0.078 0.000 0.720 909 K HN 0.078 nan 8.250 nan 0.000 0.450 910 D N -0.290 120.050 120.400 -0.099 0.000 2.346 910 D HA -0.016 4.625 4.640 0.001 0.000 0.206 910 D C -0.154 175.784 176.300 -0.603 0.000 1.001 910 D CA 0.205 54.075 54.000 -0.216 0.000 0.871 910 D CB -0.034 40.774 40.800 0.013 0.000 0.943 910 D HN 0.134 nan 8.370 nan 0.000 0.518 911 F N 2.397 121.838 119.950 -0.849 0.000 2.421 911 F HA 0.188 4.716 4.527 0.000 0.000 0.358 911 F C -0.309 175.076 175.800 -0.691 0.000 1.115 911 F CA -1.160 56.175 58.000 -1.108 0.000 1.160 911 F CB -0.135 38.197 39.000 -1.113 0.000 1.123 911 F HN -0.135 nan 8.300 nan 0.000 0.508 912 H N 7.718 126.767 119.070 -0.034 0.000 2.690 912 H HA 0.392 4.948 4.556 0.001 0.000 0.280 912 H C -0.626 174.566 175.328 -0.228 0.000 1.138 912 H CA -0.402 55.515 56.048 -0.218 0.000 1.241 912 H CB 0.291 30.019 29.762 -0.055 0.000 1.394 912 H HN 0.483 nan 8.280 nan 0.000 0.489 913 F N -1.408 118.368 119.950 -0.290 0.000 2.764 913 F HA 0.425 4.953 4.527 0.000 0.000 0.347 913 F C 0.131 175.849 175.800 -0.137 0.000 1.151 913 F CA -1.716 56.139 58.000 -0.242 0.000 1.021 913 F CB 0.978 39.716 39.000 -0.437 0.000 1.438 913 F HN 0.148 nan 8.300 nan 0.000 0.516 914 E N 1.407 121.703 120.200 0.160 0.000 2.081 914 E HA 0.080 4.431 4.350 0.001 0.000 0.270 914 E C -0.974 175.668 176.600 0.069 0.000 1.180 914 E CA -0.128 56.308 56.400 0.060 0.000 0.926 914 E CB 0.186 29.936 29.700 0.084 0.000 1.035 914 E HN 0.441 nan 8.360 nan 0.000 0.418 915 K N 5.727 126.039 120.400 -0.146 0.000 2.150 915 K HA 0.226 4.547 4.320 0.001 0.000 0.261 915 K C -0.237 176.326 176.600 -0.061 0.000 1.127 915 K CA -0.192 56.021 56.287 -0.124 0.000 0.989 915 K CB 0.320 32.654 32.500 -0.276 0.000 1.475 915 K HN 0.500 nan 8.250 nan 0.000 0.391 916 I N 4.536 125.104 120.570 -0.004 0.000 2.452 916 I HA 0.097 4.267 4.170 0.001 0.000 0.287 916 I C -2.071 174.014 176.117 -0.053 0.000 1.079 916 I CA -2.267 59.015 61.300 -0.029 0.000 1.387 916 I CB 0.456 38.447 38.000 -0.016 0.000 1.404 916 I HN 0.156 nan 8.210 nan 0.000 0.522 917 P HA -0.040 nan 4.420 nan 0.000 0.267 917 P C -0.381 176.906 177.300 -0.023 0.000 1.205 917 P CA -0.201 62.868 63.100 -0.052 0.000 0.765 917 P CB 0.279 31.953 31.700 -0.042 0.000 0.828 918 F N 3.806 123.660 119.950 -0.160 0.000 2.602 918 F HA 0.077 4.605 4.527 0.001 0.000 0.385 918 F C 0.347 176.087 175.800 -0.102 0.000 1.063 918 F CA 0.367 58.271 58.000 -0.161 0.000 1.233 918 F CB 0.090 38.952 39.000 -0.229 0.000 1.067 918 F HN 0.202 nan 8.300 nan 0.000 0.564 919 D N 8.182 128.054 120.400 -0.880 0.000 2.502 919 D HA 0.362 5.002 4.640 0.001 0.000 0.249 919 D C -2.189 173.530 176.300 -0.968 0.000 1.092 919 D CA -2.537 51.053 54.000 -0.683 0.000 0.839 919 D CB 2.225 42.820 40.800 -0.341 0.000 1.264 919 D HN 0.200 nan 8.370 nan 0.000 0.511 920 P HA -0.095 nan 4.420 nan 0.000 0.219 920 P C 0.940 178.092 177.300 -0.246 0.000 1.146 920 P CA 1.484 64.319 63.100 -0.441 0.000 0.808 920 P CB 0.247 32.012 31.700 0.107 0.000 0.779 921 A N 0.819 123.521 122.820 -0.198 0.000 1.848 921 A HA -0.317 4.004 4.320 0.001 0.000 0.217 921 A C 2.065 179.573 177.584 -0.127 0.000 1.220 921 A CA 2.253 54.223 52.037 -0.113 0.000 0.645 921 A CB -1.564 17.372 19.000 -0.106 0.000 0.842 921 A HN 0.217 nan 8.150 nan 0.000 0.451 922 E N -1.344 118.745 120.200 -0.185 0.000 2.284 922 E HA -0.166 4.185 4.350 0.001 0.000 0.200 922 E C 0.077 176.602 176.600 -0.126 0.000 1.008 922 E CA 0.918 57.230 56.400 -0.147 0.000 0.829 922 E CB -0.323 29.271 29.700 -0.177 0.000 0.744 922 E HN 0.494 nan 8.360 nan 0.000 0.491 923 M N 0.000 119.479 119.600 -0.202 0.000 2.572 923 M HA 0.000 4.480 4.480 0.001 0.000 0.227 923 M CA 0.000 55.220 55.300 -0.134 0.000 0.988 923 M CB 0.000 32.629 32.600 0.048 0.000 1.302 923 M HN 0.000 nan 8.290 nan 0.000 0.411