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 3lrr_1_B DATA FIRST_RESID 803 DATA SEQUENCE KENKKLLCRK CKALACYTAD VRVIEESHYT 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 0.000 176.656 176.600 0.094 0.000 0.988 803 K CA 0.000 56.327 56.287 0.067 0.000 0.838 803 K CB 0.000 32.554 32.500 0.090 0.000 1.064 804 E N 2.443 122.709 120.200 0.110 0.000 2.558 804 E HA -0.074 4.278 4.350 0.002 0.000 0.255 804 E C -0.436 176.244 176.600 0.132 0.000 0.968 804 E CA 0.376 56.843 56.400 0.112 0.000 0.939 804 E CB 0.050 29.821 29.700 0.118 0.000 0.921 804 E HN 0.300 nan 8.360 nan 0.000 0.477 805 N N 3.197 121.967 118.700 0.116 0.000 2.470 805 N HA 0.017 4.758 4.740 0.002 0.000 0.268 805 N C -0.989 174.615 175.510 0.156 0.000 1.136 805 N CA 0.180 53.312 53.050 0.136 0.000 0.961 805 N CB 0.517 39.071 38.487 0.113 0.000 1.067 805 N HN 0.220 nan 8.380 nan 0.000 0.468 806 K N 2.102 122.596 120.400 0.158 0.000 2.395 806 K HA 0.413 4.734 4.320 0.002 0.000 0.247 806 K C -0.630 175.992 176.600 0.036 0.000 0.973 806 K CA -0.954 55.405 56.287 0.119 0.000 0.828 806 K CB 1.897 34.469 32.500 0.120 0.000 1.272 806 K HN 0.377 nan 8.250 nan 0.000 0.439 807 K N 1.045 121.407 120.400 -0.063 0.000 2.144 807 K HA 0.337 4.658 4.320 0.002 0.000 0.270 807 K C -0.812 175.635 176.600 -0.254 0.000 1.005 807 K CA -0.628 55.483 56.287 -0.294 0.000 0.932 807 K CB 0.577 32.942 32.500 -0.226 0.000 1.021 807 K HN 0.196 nan 8.250 nan 0.000 0.462 808 L N 3.875 124.888 121.223 -0.349 0.000 2.316 808 L HA 0.364 4.706 4.340 0.002 0.000 0.280 808 L C -1.081 175.686 176.870 -0.172 0.000 1.006 808 L CA -0.143 54.510 54.840 -0.313 0.000 0.836 808 L CB 0.926 42.646 42.059 -0.565 0.000 1.221 808 L HN 0.412 nan 8.230 nan 0.000 0.418 809 L N 2.582 123.792 121.223 -0.022 0.000 2.334 809 L HA 0.438 4.780 4.340 0.002 0.000 0.275 809 L C 0.035 177.023 176.870 0.197 0.000 1.036 809 L CA -0.778 54.107 54.840 0.076 0.000 0.807 809 L CB 1.746 43.816 42.059 0.020 0.000 1.231 809 L HN 0.577 nan 8.230 nan 0.000 0.438 810 C N 2.574 122.022 119.300 0.246 0.000 2.648 810 C HA 0.043 4.505 4.460 0.002 0.000 0.406 810 C C 2.041 177.051 174.990 0.033 0.000 1.406 810 C CA -0.314 58.849 59.018 0.242 0.000 1.610 810 C CB -0.494 27.594 27.740 0.579 0.000 2.451 810 C HN 0.931 nan 8.230 nan 0.000 0.608 811 R N 3.393 123.823 120.500 -0.116 0.000 2.185 811 R HA -0.167 4.175 4.340 0.002 0.000 0.247 811 R C 2.179 178.330 176.300 -0.248 0.000 1.159 811 R CA 2.182 58.176 56.100 -0.178 0.000 0.988 811 R CB -0.145 30.040 30.300 -0.191 0.000 0.871 811 R HN 0.880 nan 8.270 nan 0.000 0.458 812 K N -0.709 119.457 120.400 -0.390 0.000 2.020 812 K HA -0.082 4.239 4.320 0.002 0.000 0.206 812 K C 1.804 178.332 176.600 -0.120 0.000 1.038 812 K CA 1.390 57.475 56.287 -0.336 0.000 0.947 812 K CB -0.085 32.119 32.500 -0.494 0.000 0.744 812 K HN 0.441 nan 8.250 nan 0.000 0.442 813 C N 0.977 120.259 119.300 -0.030 0.000 2.791 813 C HA 0.377 4.838 4.460 0.002 0.000 0.270 813 C C 0.144 175.158 174.990 0.040 0.000 1.257 813 C CA -0.497 58.531 59.018 0.017 0.000 1.699 813 C CB -0.216 27.555 27.740 0.051 0.000 1.904 813 C HN 0.471 nan 8.230 nan 0.000 0.603 814 K N -0.027 120.399 120.400 0.042 0.000 3.209 814 K HA -0.196 4.125 4.320 0.002 0.000 0.289 814 K C 0.434 177.084 176.600 0.084 0.000 1.191 814 K CA 1.181 57.495 56.287 0.046 0.000 0.851 814 K CB -2.480 30.027 32.500 0.011 0.000 1.242 814 K HN 0.971 nan 8.250 nan 0.000 0.480 815 A N 0.730 123.637 122.820 0.145 0.000 2.332 815 A HA 0.457 4.778 4.320 0.002 0.000 0.258 815 A C 0.359 178.057 177.584 0.190 0.000 1.087 815 A CA -0.524 51.613 52.037 0.168 0.000 0.802 815 A CB 0.435 19.563 19.000 0.213 0.000 1.042 815 A HN 0.286 nan 8.150 nan 0.000 0.489 816 L N 1.881 123.196 121.223 0.153 0.000 2.369 816 L HA 0.462 4.803 4.340 0.002 0.000 0.279 816 L C 1.029 178.021 176.870 0.203 0.000 1.108 816 L CA 0.905 55.806 54.840 0.101 0.000 0.852 816 L CB 0.423 42.512 42.059 0.050 0.000 1.169 816 L HN 0.774 nan 8.230 nan 0.000 0.452 817 A N 4.744 127.653 122.820 0.150 0.000 1.871 817 A HA 0.288 4.609 4.320 0.002 0.000 0.211 817 A C 0.909 178.605 177.584 0.187 0.000 1.207 817 A CA 0.971 53.160 52.037 0.253 0.000 0.620 817 A CB -0.428 18.506 19.000 -0.110 0.000 0.860 817 A HN 0.961 nan 8.150 nan 0.000 0.450 818 C N -5.681 113.509 119.300 -0.182 0.000 3.263 818 C HA 0.738 5.199 4.460 0.002 0.000 0.369 818 C C -1.400 173.293 174.990 -0.494 0.000 1.634 818 C CA -1.590 57.286 59.018 -0.237 0.000 1.143 818 C CB -0.099 27.382 27.740 -0.432 0.000 1.910 818 C HN 0.409 nan 8.230 nan 0.000 0.425 819 Y N 0.412 120.639 120.300 -0.122 0.000 2.524 819 Y HA 0.526 5.077 4.550 0.002 0.000 0.344 819 Y C 1.866 177.699 175.900 -0.112 0.000 1.012 819 Y CA 0.307 58.356 58.100 -0.084 0.000 1.068 819 Y CB 2.162 40.606 38.460 -0.027 0.000 1.249 819 Y HN 0.908 nan 8.280 nan 0.000 0.468 820 T N -2.259 112.317 114.554 0.036 0.000 2.962 820 T HA -0.143 4.208 4.350 0.002 0.000 0.270 820 T C 1.919 176.688 174.700 0.114 0.000 1.088 820 T CA 1.046 63.128 62.100 -0.030 0.000 1.127 820 T CB -0.315 68.462 68.868 -0.151 0.000 0.883 820 T HN 0.701 nan 8.240 nan 0.000 0.493 821 A N 2.624 125.526 122.820 0.135 0.000 1.940 821 A HA -0.135 4.187 4.320 0.002 0.000 0.219 821 A C 2.062 179.694 177.584 0.079 0.000 1.176 821 A CA 1.637 53.737 52.037 0.105 0.000 0.631 821 A CB -0.637 18.407 19.000 0.073 0.000 0.814 821 A HN 0.551 nan 8.150 nan 0.000 0.446 822 D N -0.374 120.069 120.400 0.071 0.000 2.336 822 D HA 0.134 4.775 4.640 0.002 0.000 0.229 822 D C -0.009 176.292 176.300 0.002 0.000 1.061 822 D CA 0.205 54.228 54.000 0.038 0.000 0.875 822 D CB 0.145 40.972 40.800 0.045 0.000 0.904 822 D HN 0.201 nan 8.370 nan 0.000 0.525 823 V N 1.794 121.723 119.914 0.026 0.000 2.509 823 V HA 0.282 4.404 4.120 0.002 0.000 0.284 823 V C 0.506 176.627 176.094 0.045 0.000 1.047 823 V CA -0.445 61.869 62.300 0.024 0.000 0.952 823 V CB 1.742 33.628 31.823 0.104 0.000 0.988 823 V HN -0.047 nan 8.190 nan 0.000 0.469 824 R N 2.675 123.163 120.500 -0.020 0.000 2.575 824 R HA 0.586 4.927 4.340 0.002 0.000 0.293 824 R C -1.299 174.859 176.300 -0.238 0.000 0.983 824 R CA -0.679 55.393 56.100 -0.047 0.000 0.887 824 R CB 2.069 32.433 30.300 0.107 0.000 1.184 824 R HN 0.498 nan 8.270 nan 0.000 0.445 825 V N 4.525 124.227 119.914 -0.353 0.000 2.509 825 V HA 0.498 4.620 4.120 0.002 0.000 0.284 825 V C 0.727 176.606 176.094 -0.358 0.000 1.047 825 V CA -0.573 61.321 62.300 -0.677 0.000 0.952 825 V CB 1.399 32.765 31.823 -0.762 0.000 0.988 825 V HN 0.544 nan 8.190 nan 0.000 0.469 826 I N 2.730 123.078 120.570 -0.370 0.000 2.474 826 I HA 0.384 4.555 4.170 0.002 0.000 0.294 826 I C 0.745 176.833 176.117 -0.049 0.000 1.005 826 I CA -0.499 60.706 61.300 -0.158 0.000 1.113 826 I CB 1.586 39.460 38.000 -0.210 0.000 1.289 826 I HN 0.762 nan 8.210 nan 0.000 0.436 827 E N 4.205 124.412 120.200 0.013 0.000 2.604 827 E HA -0.283 4.068 4.350 0.002 0.000 0.255 827 E C 0.068 176.654 176.600 -0.025 0.000 1.164 827 E CA 0.948 57.383 56.400 0.059 0.000 0.737 827 E CB -0.960 28.865 29.700 0.209 0.000 1.317 827 E HN 0.753 nan 8.360 nan 0.000 0.417 828 E N -2.337 117.791 120.200 -0.120 0.000 3.370 828 E HA -0.311 4.040 4.350 0.002 0.000 0.291 828 E C 0.362 176.839 176.600 -0.204 0.000 0.916 828 E CA 1.156 57.455 56.400 -0.168 0.000 0.981 828 E CB -1.383 28.263 29.700 -0.090 0.000 1.498 828 E HN 0.588 nan 8.360 nan 0.000 0.452 829 S N -1.425 114.093 115.700 -0.302 0.000 2.874 829 S HA 0.115 4.587 4.470 0.002 0.000 0.257 829 S C -0.192 174.094 174.600 -0.523 0.000 0.975 829 S CA -0.616 57.392 58.200 -0.321 0.000 1.326 829 S CB 0.409 63.416 63.200 -0.321 0.000 1.215 829 S HN 0.223 nan 8.310 nan 0.000 0.679 830 H N 0.715 119.613 119.070 -0.287 0.000 2.538 830 H HA 0.554 5.111 4.556 0.003 0.000 0.353 830 H C -1.706 173.250 175.328 -0.619 0.000 1.109 830 H CA -0.477 55.393 56.048 -0.296 0.000 1.192 830 H CB 1.176 30.764 29.762 -0.291 0.000 1.555 830 H HN 0.237 nan 8.280 nan 0.000 0.518 831 Y N 0.532 120.598 120.300 -0.389 0.000 2.341 831 Y HA 0.334 4.885 4.550 0.002 0.000 0.338 831 Y C 0.868 176.576 175.900 -0.321 0.000 0.965 831 Y CA -0.482 57.314 58.100 -0.507 0.000 1.108 831 Y CB 2.259 40.056 38.460 -1.104 0.000 1.180 831 Y HN 0.498 nan 8.280 nan 0.000 0.458 832 T N 2.022 116.462 114.554 -0.190 0.000 2.926 832 T HA 0.825 5.176 4.350 0.002 0.000 0.289 832 T C -1.507 173.118 174.700 -0.126 0.000 1.054 832 T CA -0.576 61.434 62.100 -0.150 0.000 1.015 832 T CB 1.074 69.807 68.868 -0.226 0.000 1.167 832 T HN 0.336 nan 8.240 nan 0.000 0.526 833 V N 3.652 123.501 119.914 -0.109 0.000 2.656 833 V HA 0.538 4.659 4.120 0.002 0.000 0.307 833 V C -0.205 175.916 176.094 0.044 0.000 1.051 833 V CA -0.838 61.349 62.300 -0.187 0.000 0.893 833 V CB 1.592 32.943 31.823 -0.787 0.000 0.999 833 V HN 0.779 nan 8.190 nan 0.000 0.426 834 L N 3.251 124.509 121.223 0.058 0.000 2.387 834 L HA 0.961 5.302 4.340 0.002 0.000 0.266 834 L C 0.757 177.730 176.870 0.172 0.000 1.059 834 L CA -0.142 54.776 54.840 0.130 0.000 0.801 834 L CB 1.441 43.556 42.059 0.092 0.000 1.223 834 L HN 0.947 nan 8.230 nan 0.000 0.456 835 G N 0.733 109.641 108.800 0.179 0.000 2.650 835 G HA2 -0.149 3.813 3.960 0.002 0.000 0.686 835 G HA3 -0.149 3.813 3.960 0.002 0.000 0.686 835 G C -0.321 174.715 174.900 0.226 0.000 1.205 835 G CA -0.494 44.715 45.100 0.182 0.000 0.781 835 G HN 0.647 nan 8.290 nan 0.000 0.648 836 D N 0.437 120.942 120.400 0.174 0.000 2.162 836 D HA 0.106 4.747 4.640 0.002 0.000 0.203 836 D C 2.804 179.204 176.300 0.166 0.000 0.967 836 D CA 1.649 55.742 54.000 0.154 0.000 0.840 836 D CB -0.347 40.516 40.800 0.105 0.000 0.972 836 D HN 0.881 nan 8.370 nan 0.000 0.482 837 A N 1.044 123.973 122.820 0.182 0.000 1.915 837 A HA -0.263 4.058 4.320 0.002 0.000 0.220 837 A C 2.087 179.834 177.584 0.272 0.000 1.198 837 A CA 1.522 53.678 52.037 0.198 0.000 0.647 837 A CB -1.161 17.964 19.000 0.207 0.000 0.825 837 A HN 0.300 nan 8.150 nan 0.000 0.456 838 F N 0.796 120.864 119.950 0.197 0.000 2.234 838 F HA -0.071 4.457 4.527 0.003 0.000 0.299 838 F C 1.955 177.957 175.800 0.337 0.000 1.087 838 F CA 1.815 59.987 58.000 0.287 0.000 1.340 838 F CB -0.279 38.894 39.000 0.288 0.000 1.031 838 F HN 0.192 nan 8.300 nan 0.000 0.500 839 K N -0.009 120.453 120.400 0.103 0.000 2.280 839 K HA -0.143 4.178 4.320 0.002 0.000 0.202 839 K C 1.483 177.803 176.600 -0.466 0.000 1.047 839 K CA 1.305 57.450 56.287 -0.236 0.000 0.942 839 K CB -0.176 32.306 32.500 -0.030 0.000 0.739 839 K HN 0.290 nan 8.250 nan 0.000 0.457 840 E N -0.227 119.866 120.200 -0.178 0.000 2.478 840 E HA -0.033 4.318 4.350 0.002 0.000 0.194 840 E C 1.384 177.921 176.600 -0.106 0.000 1.045 840 E CA 0.462 56.779 56.400 -0.139 0.000 0.868 840 E CB 0.026 29.715 29.700 -0.019 0.000 0.885 840 E HN 0.293 nan 8.360 nan 0.000 0.505 841 C N 0.556 119.821 119.300 -0.058 0.000 2.673 841 C HA 0.201 4.662 4.460 0.002 0.000 0.264 841 C C 0.808 175.832 174.990 0.055 0.000 1.304 841 C CA -0.427 58.667 59.018 0.127 0.000 1.727 841 C CB -1.186 26.819 27.740 0.440 0.000 1.932 841 C HN 0.330 nan 8.230 nan 0.000 0.563 842 F N -0.277 119.573 119.950 -0.166 0.000 2.629 842 F HA 0.816 5.345 4.527 0.002 0.000 0.316 842 F C -0.733 174.983 175.800 -0.141 0.000 1.081 842 F CA -1.295 56.554 58.000 -0.250 0.000 0.954 842 F CB 0.906 39.790 39.000 -0.194 0.000 1.337 842 F HN -0.147 nan 8.300 nan 0.000 0.474 843 V N -0.365 119.628 119.914 0.131 0.000 3.001 843 V HA 0.953 5.074 4.120 0.002 0.000 0.314 843 V C -0.706 175.603 176.094 0.357 0.000 1.099 843 V CA -0.476 61.885 62.300 0.101 0.000 0.989 843 V CB 1.087 32.917 31.823 0.012 0.000 1.040 843 V HN 1.244 nan 8.190 nan 0.000 0.434 844 S N 2.032 117.891 115.700 0.264 0.000 2.667 844 S HA 0.867 5.338 4.470 0.002 0.000 0.292 844 S C -0.734 174.000 174.600 0.224 0.000 1.126 844 S CA -1.099 57.286 58.200 0.308 0.000 0.881 844 S CB 2.326 65.671 63.200 0.242 0.000 1.132 844 S HN 0.923 nan 8.310 nan 0.000 0.492 845 R N 0.173 120.831 120.500 0.263 0.000 2.673 845 R HA 0.500 4.842 4.340 0.002 0.000 0.281 845 R C -3.203 173.181 176.300 0.141 0.000 0.991 845 R CA -2.186 54.014 56.100 0.166 0.000 0.896 845 R CB 2.042 32.437 30.300 0.157 0.000 1.201 845 R HN 0.396 nan 8.270 nan 0.000 0.457 846 P HA -0.123 nan 4.420 nan 0.000 0.261 846 P C -0.786 176.585 177.300 0.119 0.000 1.183 846 P CA 0.393 63.558 63.100 0.109 0.000 0.761 846 P CB 0.243 31.991 31.700 0.079 0.000 0.785 847 H N 7.142 126.266 119.070 0.091 0.000 3.070 847 H HA -0.030 4.527 4.556 0.002 0.000 0.313 847 H C -0.955 174.418 175.328 0.075 0.000 0.997 847 H CA -0.839 55.262 56.048 0.087 0.000 1.438 847 H CB 0.613 30.425 29.762 0.083 0.000 1.455 847 H HN 0.388 nan 8.280 nan 0.000 0.575 848 P HA -0.140 nan 4.420 nan 0.000 0.215 848 P C -0.203 177.215 177.300 0.196 0.000 1.157 848 P CA 1.528 64.680 63.100 0.087 0.000 0.868 848 P CB 0.272 31.975 31.700 0.005 0.000 0.788 849 K N 0.375 121.002 120.400 0.380 0.000 2.724 849 K HA 0.396 4.717 4.320 0.002 0.000 0.198 849 K C -2.516 174.194 176.600 0.183 0.000 1.099 849 K CA -2.119 54.318 56.287 0.250 0.000 1.025 849 K CB 0.327 32.942 32.500 0.191 0.000 1.509 849 K HN 0.114 nan 8.250 nan 0.000 0.564 850 P HA -0.007 nan 4.420 nan 0.000 0.265 850 P C -0.884 176.435 177.300 0.031 0.000 1.193 850 P CA 0.140 63.264 63.100 0.040 0.000 0.765 850 P CB 0.728 32.478 31.700 0.084 0.000 0.823 851 K N 1.406 121.819 120.400 0.022 0.000 2.512 851 K HA 0.395 4.716 4.320 0.002 0.000 0.263 851 K C -0.730 175.937 176.600 0.112 0.000 0.966 851 K CA -0.808 55.536 56.287 0.096 0.000 0.851 851 K CB 2.275 34.862 32.500 0.146 0.000 1.395 851 K HN 0.371 nan 8.250 nan 0.000 0.440 852 Q N 2.143 122.008 119.800 0.108 0.000 2.331 852 Q HA 0.479 4.820 4.340 0.002 0.000 0.267 852 Q C -1.308 174.743 176.000 0.085 0.000 1.006 852 Q CA -0.629 55.164 55.803 -0.015 0.000 0.818 852 Q CB 0.740 29.463 28.738 -0.026 0.000 1.276 852 Q HN 0.511 nan 8.270 nan 0.000 0.450 853 F N 0.246 120.245 119.950 0.081 0.000 2.990 853 F HA 0.606 5.135 4.527 0.002 0.000 0.357 853 F C 1.456 177.312 175.800 0.094 0.000 1.395 853 F CA -0.931 57.122 58.000 0.088 0.000 1.087 853 F CB -0.284 38.769 39.000 0.088 0.000 1.655 853 F HN 0.453 nan 8.300 nan 0.000 0.456 854 S N -0.496 115.386 115.700 0.304 0.000 2.365 854 S HA -0.126 4.345 4.470 0.002 0.000 0.225 854 S C 1.463 176.045 174.600 -0.029 0.000 1.039 854 S CA 2.110 60.382 58.200 0.119 0.000 1.033 854 S CB -0.693 62.586 63.200 0.131 0.000 0.887 854 S HN 0.580 nan 8.310 nan 0.000 0.447 855 S N -0.756 114.853 115.700 -0.153 0.000 2.733 855 S HA 0.411 4.882 4.470 0.002 0.000 0.247 855 S C -0.359 173.968 174.600 -0.456 0.000 1.043 855 S CA -0.500 57.511 58.200 -0.315 0.000 1.066 855 S CB 0.355 63.407 63.200 -0.248 0.000 1.045 855 S HN 0.335 nan 8.310 nan 0.000 0.586 856 F N 2.013 121.781 119.950 -0.303 0.000 2.541 856 F HA 0.598 5.126 4.527 0.002 0.000 0.331 856 F C 0.413 175.850 175.800 -0.604 0.000 1.057 856 F CA -1.087 56.647 58.000 -0.442 0.000 0.975 856 F CB 0.862 39.451 39.000 -0.685 0.000 1.246 856 F HN -0.113 nan 8.300 nan 0.000 0.484 857 E N 1.909 122.022 120.200 -0.144 0.000 2.325 857 E HA 0.121 4.472 4.350 0.002 0.000 0.248 857 E C -1.005 175.561 176.600 -0.057 0.000 0.912 857 E CA -0.695 55.625 56.400 -0.133 0.000 0.782 857 E CB 0.989 30.660 29.700 -0.050 0.000 1.264 857 E HN 0.545 nan 8.360 nan 0.000 0.417 858 K N 4.344 124.704 120.400 -0.068 0.000 2.395 858 K HA 0.040 4.361 4.320 0.002 0.000 0.283 858 K C 0.496 177.103 176.600 0.012 0.000 1.068 858 K CA 0.391 56.674 56.287 -0.006 0.000 1.039 858 K CB 0.434 32.933 32.500 -0.002 0.000 0.924 858 K HN 0.554 nan 8.250 nan 0.000 0.468 859 R N 2.301 122.855 120.500 0.089 0.000 2.257 859 R HA 0.198 4.540 4.340 0.002 0.000 0.195 859 R C 0.021 176.446 176.300 0.209 0.000 0.921 859 R CA 0.260 56.441 56.100 0.135 0.000 1.069 859 R CB 0.896 31.283 30.300 0.144 0.000 1.115 859 R HN 0.599 nan 8.270 nan 0.000 0.571 860 A N 0.534 123.507 122.820 0.256 0.000 2.552 860 A HA 0.625 4.946 4.320 0.002 0.000 0.288 860 A C -1.415 176.353 177.584 0.306 0.000 1.193 860 A CA -0.732 51.470 52.037 0.275 0.000 0.713 860 A CB 1.611 20.726 19.000 0.192 0.000 1.305 860 A HN -0.156 nan 8.150 nan 0.000 0.424 861 K N 0.981 121.475 120.400 0.157 0.000 2.270 861 K HA 0.597 4.919 4.320 0.002 0.000 0.255 861 K C -1.071 175.440 176.600 -0.149 0.000 0.936 861 K CA -0.235 56.011 56.287 -0.067 0.000 0.809 861 K CB 1.617 33.977 32.500 -0.234 0.000 1.131 861 K HN 0.738 nan 8.250 nan 0.000 0.427 862 I N -0.537 119.829 120.570 -0.341 0.000 2.530 862 I HA 0.638 4.809 4.170 0.002 0.000 0.297 862 I C -0.893 174.901 176.117 -0.539 0.000 1.011 862 I CA -0.834 60.343 61.300 -0.204 0.000 1.107 862 I CB 1.092 38.925 38.000 -0.279 0.000 1.285 862 I HN 0.242 nan 8.210 nan 0.000 0.436 863 F N 3.313 123.219 119.950 -0.073 0.000 2.664 863 F HA 0.482 5.011 4.527 0.002 0.000 0.329 863 F C 0.070 175.448 175.800 -0.704 0.000 1.090 863 F CA -1.141 56.656 58.000 -0.338 0.000 0.978 863 F CB 1.007 39.866 39.000 -0.234 0.000 1.378 863 F HN 0.616 nan 8.300 nan 0.000 0.495 864 C N 1.996 120.721 119.300 -0.958 0.000 2.651 864 C HA 0.526 4.987 4.460 0.002 0.000 0.410 864 C C 1.503 176.235 174.990 -0.431 0.000 1.372 864 C CA -0.070 58.230 59.018 -1.196 0.000 1.707 864 C CB -1.047 26.261 27.740 -0.720 0.000 2.501 864 C HN 0.873 nan 8.230 nan 0.000 0.598 865 A N 6.060 128.690 122.820 -0.317 0.000 2.209 865 A HA 0.057 4.378 4.320 0.002 0.000 0.212 865 A C 1.486 179.013 177.584 -0.096 0.000 1.158 865 A CA 0.452 52.399 52.037 -0.150 0.000 0.742 865 A CB -0.298 18.625 19.000 -0.128 0.000 0.790 865 A HN 0.904 nan 8.150 nan 0.000 0.472 866 R N 0.757 121.210 120.500 -0.078 0.000 2.458 866 R HA 0.030 4.371 4.340 0.002 0.000 0.303 866 R C 0.718 177.001 176.300 -0.028 0.000 1.013 866 R CA -0.193 55.895 56.100 -0.019 0.000 1.026 866 R CB 0.362 30.684 30.300 0.037 0.000 0.948 866 R HN 0.459 nan 8.270 nan 0.000 0.417 867 Q N 1.848 121.634 119.800 -0.023 0.000 2.410 867 Q HA -0.350 3.991 4.340 0.002 0.000 0.227 867 Q C 0.404 176.384 176.000 -0.034 0.000 1.099 867 Q CA 2.106 57.894 55.803 -0.027 0.000 0.988 867 Q CB -0.508 28.222 28.738 -0.013 0.000 1.051 867 Q HN 0.623 nan 8.270 nan 0.000 0.518 868 N N -1.301 117.384 118.700 -0.025 0.000 2.338 868 N HA 0.136 4.877 4.740 0.002 0.000 0.251 868 N C 0.410 175.905 175.510 -0.025 0.000 1.199 868 N CA 0.186 53.219 53.050 -0.028 0.000 0.879 868 N CB 0.373 38.848 38.487 -0.021 0.000 1.159 868 N HN 0.314 nan 8.380 nan 0.000 0.514 869 C N -0.559 118.727 119.300 -0.024 0.000 2.463 869 C HA 0.196 4.657 4.460 0.002 0.000 0.322 869 C C 1.247 176.232 174.990 -0.008 0.000 1.556 869 C CA 0.433 59.448 59.018 -0.005 0.000 2.225 869 C CB -0.508 27.243 27.740 0.019 0.000 1.995 869 C HN 0.422 nan 8.230 nan 0.000 0.678 870 S N 1.465 117.133 115.700 -0.054 0.000 3.486 870 S HA -0.257 4.214 4.470 0.002 0.000 0.371 870 S C -0.198 174.421 174.600 0.033 0.000 1.001 870 S CA 0.982 59.131 58.200 -0.084 0.000 1.164 870 S CB -1.915 61.182 63.200 -0.172 0.000 0.911 870 S HN 0.890 nan 8.310 nan 0.000 0.472 871 H N 2.192 121.217 119.070 -0.075 0.000 2.848 871 H HA 0.357 4.914 4.556 0.002 0.000 0.317 871 H C 0.163 175.523 175.328 0.055 0.000 1.046 871 H CA -0.181 55.882 56.048 0.026 0.000 1.470 871 H CB 0.406 30.218 29.762 0.083 0.000 1.483 871 H HN 0.283 nan 8.280 nan 0.000 0.548 872 D N 3.926 124.243 120.400 -0.138 0.000 2.520 872 D HA -0.149 4.493 4.640 0.002 0.000 0.243 872 D C -0.198 175.939 176.300 -0.271 0.000 1.160 872 D CA 0.240 54.099 54.000 -0.234 0.000 0.877 872 D CB 0.217 40.923 40.800 -0.158 0.000 1.150 872 D HN 0.570 nan 8.370 nan 0.000 0.494 873 W N 3.480 124.527 121.300 -0.422 0.000 3.058 873 W HA 0.384 5.046 4.660 0.003 0.000 0.306 873 W C 1.258 177.703 176.519 -0.123 0.000 1.188 873 W CA 0.352 57.543 57.345 -0.257 0.000 1.651 873 W CB 0.103 29.558 29.460 -0.008 0.000 1.051 873 W HN 0.695 nan 8.180 nan 0.000 0.592 874 G N 0.509 109.304 108.800 -0.009 0.000 2.286 874 G HA2 0.109 4.070 3.960 0.002 0.000 0.118 874 G HA3 0.109 4.070 3.960 0.002 0.000 0.118 874 G C -0.739 174.122 174.900 -0.065 0.000 1.267 874 G CA -0.216 44.887 45.100 0.004 0.000 1.171 874 G HN 0.147 nan 8.290 nan 0.000 0.465 875 I N -3.188 117.379 120.570 -0.006 0.000 3.516 875 I HA 0.860 5.031 4.170 0.002 0.000 0.307 875 I C -0.875 175.275 176.117 0.054 0.000 1.157 875 I CA -1.107 60.218 61.300 0.041 0.000 0.983 875 I CB 2.433 40.484 38.000 0.085 0.000 1.351 875 I HN 0.735 nan 8.210 nan 0.000 0.484 876 H N 1.273 120.357 119.070 0.022 0.000 2.877 876 H HA 0.682 5.240 4.556 0.002 0.000 0.347 876 H C -1.716 173.649 175.328 0.062 0.000 1.042 876 H CA -0.322 55.750 56.048 0.041 0.000 1.276 876 H CB 2.276 32.097 29.762 0.098 0.000 1.681 876 H HN 0.715 nan 8.280 nan 0.000 0.521 877 V N 1.923 121.812 119.914 -0.042 0.000 3.164 877 V HA 0.585 4.706 4.120 0.002 0.000 0.313 877 V C -0.581 175.593 176.094 0.134 0.000 1.188 877 V CA -1.189 61.153 62.300 0.070 0.000 1.058 877 V CB 2.185 34.013 31.823 0.009 0.000 1.110 877 V HN 0.670 nan 8.190 nan 0.000 0.453 878 K N 1.094 121.585 120.400 0.151 0.000 2.347 878 K HA 0.433 4.754 4.320 0.002 0.000 0.262 878 K C -1.789 174.927 176.600 0.193 0.000 1.052 878 K CA -0.571 55.810 56.287 0.156 0.000 0.946 878 K CB 0.775 33.328 32.500 0.090 0.000 1.220 878 K HN 0.812 nan 8.250 nan 0.000 0.450 879 Y N 6.174 126.540 120.300 0.110 0.000 2.353 879 Y HA 0.249 4.800 4.550 0.002 0.000 0.340 879 Y C -0.024 175.901 175.900 0.042 0.000 0.972 879 Y CA -0.154 57.955 58.100 0.014 0.000 1.157 879 Y CB 0.478 38.973 38.460 0.059 0.000 1.157 879 Y HN 0.765 nan 8.280 nan 0.000 0.495 880 K N 0.869 120.968 120.400 -0.502 0.000 1.751 880 K HA -0.277 4.044 4.320 0.002 0.000 0.134 880 K C 1.158 177.579 176.600 -0.298 0.000 1.167 880 K CA 2.728 58.746 56.287 -0.449 0.000 0.330 880 K CB -2.005 30.156 32.500 -0.564 0.000 0.663 880 K HN 0.855 nan 8.250 nan 0.000 0.817 881 T N -0.674 113.610 114.554 -0.451 0.000 3.163 881 T HA 0.447 4.799 4.350 0.002 0.000 0.252 881 T C 0.599 175.030 174.700 -0.448 0.000 1.056 881 T CA -0.200 61.626 62.100 -0.458 0.000 0.947 881 T CB -0.431 68.125 68.868 -0.520 0.000 1.016 881 T HN 0.176 nan 8.240 nan 0.000 0.554 882 F N 1.098 121.078 119.950 0.050 0.000 2.518 882 F HA 0.684 5.212 4.527 0.002 0.000 0.338 882 F C 0.534 176.411 175.800 0.128 0.000 1.065 882 F CA -1.471 56.603 58.000 0.124 0.000 1.012 882 F CB 1.108 40.238 39.000 0.216 0.000 1.297 882 F HN -0.091 nan 8.300 nan 0.000 0.489 883 E N 2.827 123.263 120.200 0.393 0.000 2.267 883 E HA 0.372 4.724 4.350 0.002 0.000 0.248 883 E C -1.104 175.602 176.600 0.177 0.000 0.899 883 E CA -0.171 56.419 56.400 0.316 0.000 0.764 883 E CB 1.964 31.909 29.700 0.409 0.000 1.227 883 E HN 0.608 nan 8.360 nan 0.000 0.421 884 I N -0.596 119.906 120.570 -0.113 0.000 2.730 884 I HA 0.669 4.841 4.170 0.002 0.000 0.298 884 I C -2.789 172.992 176.117 -0.560 0.000 1.089 884 I CA -2.867 58.288 61.300 -0.242 0.000 1.041 884 I CB 2.876 40.783 38.000 -0.156 0.000 1.235 884 I HN 0.005 nan 8.210 nan 0.000 0.423 885 P HA 0.209 nan 4.420 nan 0.000 0.285 885 P C -0.788 176.432 177.300 -0.134 0.000 1.259 885 P CA -0.254 62.697 63.100 -0.248 0.000 0.794 885 P CB 1.995 33.650 31.700 -0.076 0.000 0.940 886 V N 5.312 125.151 119.914 -0.124 0.000 2.334 886 V HA 0.294 4.416 4.120 0.002 0.000 0.281 886 V C 0.763 176.889 176.094 0.054 0.000 1.016 886 V CA -0.651 61.594 62.300 -0.093 0.000 0.832 886 V CB 0.728 32.416 31.823 -0.224 0.000 0.999 886 V HN 0.427 nan 8.190 nan 0.000 0.439 887 I N 2.665 123.332 120.570 0.161 0.000 2.783 887 I HA 0.706 4.877 4.170 0.002 0.000 0.312 887 I C -0.075 176.338 176.117 0.493 0.000 0.988 887 I CA -0.829 60.666 61.300 0.325 0.000 1.182 887 I CB 1.297 39.513 38.000 0.361 0.000 1.368 887 I HN 0.590 nan 8.210 nan 0.000 0.511 888 K N 2.578 123.239 120.400 0.434 0.000 2.376 888 K HA 0.413 4.734 4.320 0.002 0.000 0.257 888 K C 0.075 176.682 176.600 0.013 0.000 0.939 888 K CA -0.751 55.722 56.287 0.310 0.000 0.809 888 K CB 2.667 35.238 32.500 0.117 0.000 1.121 888 K HN 0.610 nan 8.250 nan 0.000 0.425 889 I N 2.313 122.394 120.570 -0.815 0.000 2.423 889 I HA -0.228 3.943 4.170 0.002 0.000 0.254 889 I C 2.137 178.004 176.117 -0.418 0.000 1.151 889 I CA 1.497 62.174 61.300 -1.038 0.000 1.421 889 I CB -0.310 36.509 38.000 -1.969 0.000 1.079 889 I HN 0.970 nan 8.210 nan 0.000 0.431 890 E N -0.257 119.741 120.200 -0.337 0.000 2.209 890 E HA -0.208 4.143 4.350 0.002 0.000 0.196 890 E C 1.853 178.351 176.600 -0.169 0.000 0.993 890 E CA 1.459 57.737 56.400 -0.203 0.000 0.819 890 E CB -0.068 29.547 29.700 -0.140 0.000 0.745 890 E HN 0.510 nan 8.360 nan 0.000 0.477 891 S N -0.685 114.864 115.700 -0.252 0.000 2.593 891 S HA 0.146 4.617 4.470 0.002 0.000 0.217 891 S C -0.427 173.738 174.600 -0.725 0.000 0.966 891 S CA -0.006 57.964 58.200 -0.384 0.000 0.914 891 S CB 0.061 62.883 63.200 -0.631 0.000 0.776 891 S HN 0.140 nan 8.310 nan 0.000 0.523 892 F N 0.092 119.922 119.950 -0.200 0.000 2.598 892 F HA 0.577 5.105 4.527 0.002 0.000 0.327 892 F C -0.237 175.418 175.800 -0.241 0.000 1.057 892 F CA -1.256 56.594 58.000 -0.249 0.000 0.957 892 F CB 1.118 39.902 39.000 -0.359 0.000 1.278 892 F HN -0.350 nan 8.300 nan 0.000 0.484 893 V N 2.638 122.552 119.914 0.000 0.000 2.384 893 V HA 0.359 4.480 4.120 0.002 0.000 0.287 893 V C -0.515 175.509 176.094 -0.117 0.000 1.020 893 V CA -0.859 61.384 62.300 -0.094 0.000 0.850 893 V CB 1.417 33.191 31.823 -0.083 0.000 0.987 893 V HN 0.503 nan 8.190 nan 0.000 0.436 894 V N 4.998 124.800 119.914 -0.185 0.000 2.408 894 V HA 0.285 4.406 4.120 0.002 0.000 0.267 894 V C 0.309 176.328 176.094 -0.125 0.000 1.047 894 V CA -0.134 62.049 62.300 -0.194 0.000 0.937 894 V CB 1.166 32.800 31.823 -0.317 0.000 0.999 894 V HN 0.938 nan 8.190 nan 0.000 0.472 895 E N 3.483 123.632 120.200 -0.086 0.000 2.171 895 E HA 0.289 4.641 4.350 0.002 0.000 0.271 895 E C -0.985 175.610 176.600 -0.008 0.000 0.916 895 E CA -0.766 55.604 56.400 -0.050 0.000 0.774 895 E CB 1.486 31.160 29.700 -0.044 0.000 1.128 895 E HN 0.771 nan 8.360 nan 0.000 0.403 896 D N 4.091 124.497 120.400 0.010 0.000 2.343 896 D HA 0.086 4.728 4.640 0.002 0.000 0.255 896 D C 1.079 177.405 176.300 0.044 0.000 1.187 896 D CA 0.009 54.034 54.000 0.042 0.000 0.875 896 D CB 0.697 41.523 40.800 0.042 0.000 1.136 896 D HN 0.495 nan 8.370 nan 0.000 0.469 897 I N 3.418 124.027 120.570 0.066 0.000 2.226 897 I HA -0.253 3.919 4.170 0.002 0.000 0.245 897 I C 2.272 178.423 176.117 0.057 0.000 1.100 897 I CA 1.182 62.527 61.300 0.074 0.000 1.374 897 I CB -0.196 37.871 38.000 0.111 0.000 1.057 897 I HN 0.560 nan 8.210 nan 0.000 0.413 898 A N 0.569 123.420 122.820 0.053 0.000 1.873 898 A HA -0.206 4.116 4.320 0.002 0.000 0.215 898 A C 2.407 180.010 177.584 0.032 0.000 1.186 898 A CA 2.488 54.550 52.037 0.041 0.000 0.616 898 A CB -1.028 17.996 19.000 0.041 0.000 0.823 898 A HN 0.514 nan 8.150 nan 0.000 0.442 899 T N -5.436 109.136 114.554 0.030 0.000 3.037 899 T HA 0.416 4.768 4.350 0.002 0.000 0.252 899 T C 1.543 176.252 174.700 0.014 0.000 1.073 899 T CA 1.134 63.246 62.100 0.021 0.000 1.091 899 T CB 0.297 69.176 68.868 0.019 0.000 0.935 899 T HN 1.713 nan 8.240 nan 0.000 0.488 900 G N 1.045 109.854 108.800 0.015 0.000 2.199 900 G HA2 -0.252 3.710 3.960 0.002 0.000 0.254 900 G HA3 -0.252 3.710 3.960 0.002 0.000 0.254 900 G C 0.179 175.074 174.900 -0.008 0.000 0.982 900 G CA -0.024 45.079 45.100 0.006 0.000 0.632 900 G HN 0.710 nan 8.290 nan 0.000 0.529 901 V N 1.121 121.030 119.914 -0.008 0.000 2.901 901 V HA 0.330 4.451 4.120 0.002 0.000 0.307 901 V C 0.716 176.784 176.094 -0.042 0.000 1.084 901 V CA 0.803 63.088 62.300 -0.024 0.000 1.184 901 V CB 1.290 33.103 31.823 -0.017 0.000 0.941 901 V HN 0.542 nan 8.190 nan 0.000 0.493 902 Q N 1.986 121.744 119.800 -0.070 0.000 2.375 902 Q HA 0.612 4.953 4.340 0.002 0.000 0.271 902 Q C -0.967 174.933 176.000 -0.166 0.000 1.074 902 Q CA -0.614 55.126 55.803 -0.106 0.000 0.808 902 Q CB 2.459 31.140 28.738 -0.096 0.000 1.327 902 Q HN 0.773 nan 8.270 nan 0.000 0.441 903 T N 1.941 116.349 114.554 -0.243 0.000 2.861 903 T HA 0.513 4.864 4.350 0.002 0.000 0.287 903 T C -0.684 173.699 174.700 -0.529 0.000 1.003 903 T CA -0.673 61.171 62.100 -0.427 0.000 0.977 903 T CB 0.736 69.252 68.868 -0.587 0.000 0.996 903 T HN 0.340 nan 8.240 nan 0.000 0.448 904 L N 3.552 124.451 121.223 -0.539 0.000 2.283 904 L HA 0.491 4.832 4.340 0.002 0.000 0.281 904 L C -0.973 175.582 176.870 -0.525 0.000 1.033 904 L CA -0.920 53.661 54.840 -0.432 0.000 0.848 904 L CB 0.075 41.972 42.059 -0.271 0.000 1.226 904 L HN 0.602 nan 8.230 nan 0.000 0.429 905 Y N 0.763 120.868 120.300 -0.325 0.000 2.352 905 Y HA 0.223 4.774 4.550 0.001 0.000 0.326 905 Y C 1.186 176.909 175.900 -0.294 0.000 1.166 905 Y CA -0.057 57.846 58.100 -0.328 0.000 1.182 905 Y CB 1.995 40.174 38.460 -0.469 0.000 1.216 905 Y HN 0.518 nan 8.280 nan 0.000 0.474 906 S N 0.735 116.397 115.700 -0.063 0.000 2.564 906 S HA 0.292 4.763 4.470 0.002 0.000 0.231 906 S C -0.049 174.480 174.600 -0.118 0.000 1.067 906 S CA 0.076 58.216 58.200 -0.099 0.000 0.908 906 S CB 0.166 63.327 63.200 -0.065 0.000 0.809 906 S HN 0.598 nan 8.310 nan 0.000 0.491 907 K N -0.370 119.983 120.400 -0.080 0.000 2.427 907 K HA 0.249 4.571 4.320 0.002 0.000 0.252 907 K C -0.757 175.817 176.600 -0.044 0.000 0.931 907 K CA -0.651 55.603 56.287 -0.053 0.000 0.793 907 K CB 1.219 33.739 32.500 0.034 0.000 1.211 907 K HN 0.205 nan 8.250 nan 0.000 0.426 908 W N 2.606 123.863 121.300 -0.071 0.000 2.421 908 W HA -0.162 4.499 4.660 0.002 0.000 0.270 908 W C 1.806 178.318 176.519 -0.012 0.000 1.233 908 W CA 0.867 58.125 57.345 -0.145 0.000 1.226 908 W CB 0.014 29.227 29.460 -0.411 0.000 1.121 908 W HN 0.636 nan 8.180 nan 0.000 0.579 909 K N -0.392 120.160 120.400 0.253 0.000 2.209 909 K HA -0.157 4.164 4.320 0.002 0.000 0.204 909 K C 0.991 177.717 176.600 0.210 0.000 1.048 909 K CA 1.852 58.270 56.287 0.218 0.000 0.940 909 K CB -0.423 32.174 32.500 0.161 0.000 0.729 909 K HN 0.085 nan 8.250 nan 0.000 0.451 910 D N -0.062 120.396 120.400 0.097 0.000 2.346 910 D HA -0.014 4.628 4.640 0.002 0.000 0.206 910 D C -0.285 175.830 176.300 -0.308 0.000 1.001 910 D CA 0.251 54.223 54.000 -0.047 0.000 0.871 910 D CB 0.032 40.889 40.800 0.094 0.000 0.943 910 D HN 0.101 nan 8.370 nan 0.000 0.518 911 F N 2.438 122.100 119.950 -0.480 0.000 2.413 911 F HA 0.176 4.704 4.527 0.001 0.000 0.359 911 F C -0.158 175.601 175.800 -0.067 0.000 1.122 911 F CA -1.011 56.534 58.000 -0.758 0.000 1.160 911 F CB -0.283 38.165 39.000 -0.920 0.000 1.146 911 F HN -0.104 nan 8.300 nan 0.000 0.514 912 H N 7.931 127.125 119.070 0.205 0.000 2.683 912 H HA 0.328 4.885 4.556 0.002 0.000 0.270 912 H C -0.626 174.696 175.328 -0.010 0.000 1.201 912 H CA -0.645 55.425 56.048 0.037 0.000 1.277 912 H CB 0.386 30.203 29.762 0.092 0.000 1.400 912 H HN 0.484 nan 8.280 nan 0.000 0.504 913 F N -1.080 118.653 119.950 -0.362 0.000 2.740 913 F HA 0.418 4.946 4.527 0.002 0.000 0.357 913 F C -0.040 175.644 175.800 -0.194 0.000 1.141 913 F CA -1.893 55.913 58.000 -0.322 0.000 1.044 913 F CB 0.924 39.560 39.000 -0.606 0.000 1.430 913 F HN 0.118 nan 8.300 nan 0.000 0.518 914 E N 1.404 121.470 120.200 -0.223 0.000 2.104 914 E HA 0.136 4.487 4.350 0.002 0.000 0.278 914 E C -1.115 175.152 176.600 -0.555 0.000 1.127 914 E CA -0.253 55.970 56.400 -0.295 0.000 0.897 914 E CB 0.333 29.982 29.700 -0.086 0.000 1.043 914 E HN 0.501 nan 8.360 nan 0.000 0.410 915 K N 5.463 125.476 120.400 -0.645 0.000 2.250 915 K HA 0.278 4.599 4.320 0.002 0.000 0.280 915 K C -0.295 176.126 176.600 -0.298 0.000 1.098 915 K CA -0.264 55.664 56.287 -0.599 0.000 0.916 915 K CB 0.682 32.823 32.500 -0.598 0.000 1.209 915 K HN 0.480 nan 8.250 nan 0.000 0.461 916 I N 5.396 125.850 120.570 -0.195 0.000 2.396 916 I HA 0.124 4.295 4.170 0.002 0.000 0.289 916 I C -2.090 173.953 176.117 -0.123 0.000 1.056 916 I CA -2.278 58.947 61.300 -0.124 0.000 1.365 916 I CB 0.620 38.579 38.000 -0.068 0.000 1.407 916 I HN 0.227 nan 8.210 nan 0.000 0.509 917 P HA -0.012 nan 4.420 nan 0.000 0.271 917 P C -0.328 176.957 177.300 -0.024 0.000 1.216 917 P CA -0.298 62.750 63.100 -0.088 0.000 0.776 917 P CB 0.366 32.019 31.700 -0.078 0.000 0.881 918 F N 3.318 123.184 119.950 -0.139 0.000 2.629 918 F HA 0.043 4.571 4.527 0.002 0.000 0.369 918 F C 0.482 176.247 175.800 -0.057 0.000 1.125 918 F CA 0.581 58.517 58.000 -0.106 0.000 1.330 918 F CB 0.046 38.984 39.000 -0.103 0.000 1.071 918 F HN 0.245 nan 8.300 nan 0.000 0.595 919 D N 7.638 127.528 120.400 -0.850 0.000 2.686 919 D HA 0.253 4.895 4.640 0.002 0.000 0.249 919 D C -2.398 173.421 176.300 -0.802 0.000 1.260 919 D CA -1.649 51.964 54.000 -0.645 0.000 0.910 919 D CB 2.482 43.100 40.800 -0.303 0.000 1.323 919 D HN 0.194 nan 8.370 nan 0.000 0.561 920 P HA -0.090 nan 4.420 nan 0.000 0.218 920 P C 1.135 178.378 177.300 -0.095 0.000 1.148 920 P CA 1.183 64.143 63.100 -0.233 0.000 0.822 920 P CB 0.309 32.051 31.700 0.071 0.000 0.784 921 A N -0.021 122.730 122.820 -0.114 0.000 1.933 921 A HA -0.244 4.077 4.320 0.002 0.000 0.218 921 A C 2.109 179.653 177.584 -0.067 0.000 1.175 921 A CA 1.638 53.640 52.037 -0.060 0.000 0.628 921 A CB -1.086 17.876 19.000 -0.062 0.000 0.814 921 A HN 0.201 nan 8.150 nan 0.000 0.444 922 E N -0.465 119.658 120.200 -0.129 0.000 2.058 922 E HA -0.131 4.221 4.350 0.002 0.000 0.194 922 E C 0.892 177.453 176.600 -0.065 0.000 0.997 922 E CA 0.838 57.178 56.400 -0.099 0.000 0.801 922 E CB -0.222 29.397 29.700 -0.136 0.000 0.746 922 E HN 0.644 nan 8.360 nan 0.000 0.450 923 M N 0.000 119.529 119.600 -0.119 0.000 2.572 923 M HA 0.000 4.481 4.480 0.002 0.000 0.227 923 M CA 0.000 55.277 55.300 -0.038 0.000 0.988 923 M CB 0.000 32.426 32.600 -0.290 0.000 1.302 923 M HN 0.000 nan 8.290 nan 0.000 0.411