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 2qfd_1_G 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 0.000 176.656 176.600 0.094 0.000 0.988 803 K CA 0.000 56.343 56.287 0.094 0.000 0.838 803 K CB 0.000 32.566 32.500 0.109 0.000 1.064 804 E N 1.758 122.028 120.200 0.115 0.000 2.243 804 E HA 0.245 4.594 4.350 -0.001 0.000 0.260 804 E C -1.123 175.559 176.600 0.137 0.000 0.985 804 E CA -0.623 55.841 56.400 0.106 0.000 0.858 804 E CB 1.378 31.132 29.700 0.091 0.000 1.210 804 E HN 0.149 nan 8.360 nan 0.000 0.411 805 N N 1.599 120.373 118.700 0.122 0.000 2.416 805 N HA 0.016 4.756 4.740 -0.001 0.000 0.265 805 N C -1.006 174.611 175.510 0.177 0.000 1.195 805 N CA 0.367 53.507 53.050 0.150 0.000 0.943 805 N CB 0.142 38.700 38.487 0.120 0.000 1.115 805 N HN 0.159 nan 8.380 nan 0.000 0.481 806 K N 2.012 122.518 120.400 0.177 0.000 2.185 806 K HA 0.406 4.725 4.320 -0.001 0.000 0.240 806 K C -0.247 176.406 176.600 0.088 0.000 0.983 806 K CA -0.921 55.451 56.287 0.141 0.000 0.873 806 K CB 1.415 34.011 32.500 0.160 0.000 1.118 806 K HN 0.498 nan 8.250 nan 0.000 0.441 807 K N 1.193 121.579 120.400 -0.024 0.000 2.259 807 K HA 0.434 4.754 4.320 -0.001 0.000 0.249 807 K C -0.893 175.585 176.600 -0.204 0.000 0.942 807 K CA -0.792 55.353 56.287 -0.236 0.000 0.816 807 K CB 1.101 33.291 32.500 -0.517 0.000 1.155 807 K HN 0.367 nan 8.250 nan 0.000 0.428 808 L N 4.058 125.119 121.223 -0.270 0.000 2.264 808 L HA 0.378 4.717 4.340 -0.001 0.000 0.289 808 L C -0.402 176.384 176.870 -0.140 0.000 1.044 808 L CA -0.887 53.809 54.840 -0.240 0.000 0.807 808 L CB 0.563 42.326 42.059 -0.493 0.000 1.192 808 L HN 0.475 nan 8.230 nan 0.000 0.425 809 L N 2.341 123.550 121.223 -0.024 0.000 2.352 809 L HA 0.410 4.749 4.340 -0.001 0.000 0.269 809 L C 0.186 177.142 176.870 0.145 0.000 1.034 809 L CA -0.665 54.202 54.840 0.045 0.000 0.806 809 L CB 2.112 44.177 42.059 0.010 0.000 1.244 809 L HN 0.626 nan 8.230 nan 0.000 0.447 810 C N 1.731 121.132 119.300 0.168 0.000 2.651 810 C HA 0.094 4.554 4.460 -0.001 0.000 0.410 810 C C 2.018 177.028 174.990 0.035 0.000 1.372 810 C CA -0.389 58.720 59.018 0.152 0.000 1.707 810 C CB -0.013 27.979 27.740 0.420 0.000 2.501 810 C HN 0.929 nan 8.230 nan 0.000 0.598 811 R N 3.977 124.432 120.500 -0.075 0.000 2.113 811 R HA -0.187 4.153 4.340 -0.001 0.000 0.244 811 R C 2.207 178.420 176.300 -0.145 0.000 1.142 811 R CA 2.606 58.640 56.100 -0.109 0.000 0.953 811 R CB -0.288 29.936 30.300 -0.127 0.000 0.860 811 R HN 0.889 nan 8.270 nan 0.000 0.438 812 K N -0.685 119.576 120.400 -0.232 0.000 1.980 812 K HA -0.102 4.217 4.320 -0.001 0.000 0.208 812 K C 1.953 178.502 176.600 -0.084 0.000 1.043 812 K CA 1.577 57.711 56.287 -0.255 0.000 0.938 812 K CB -0.192 32.034 32.500 -0.456 0.000 0.724 812 K HN 0.508 nan 8.250 nan 0.000 0.438 813 C N 0.277 119.581 119.300 0.006 0.000 2.799 813 C HA 0.391 4.851 4.460 -0.001 0.000 0.267 813 C C 0.316 175.337 174.990 0.051 0.000 1.257 813 C CA -0.456 58.585 59.018 0.037 0.000 1.702 813 C CB 0.049 27.834 27.740 0.075 0.000 1.934 813 C HN 0.487 nan 8.230 nan 0.000 0.594 814 K N -0.196 120.237 120.400 0.055 0.000 3.500 814 K HA -0.172 4.148 4.320 -0.001 0.000 0.313 814 K C 0.446 177.093 176.600 0.079 0.000 1.338 814 K CA 1.207 57.523 56.287 0.048 0.000 0.963 814 K CB -2.496 30.015 32.500 0.018 0.000 1.267 814 K HN 0.975 nan 8.250 nan 0.000 0.448 815 A N 1.222 124.123 122.820 0.135 0.000 2.445 815 A HA 0.344 4.664 4.320 -0.001 0.000 0.242 815 A C 0.664 178.344 177.584 0.161 0.000 1.075 815 A CA -0.341 51.789 52.037 0.156 0.000 0.777 815 A CB 0.316 19.442 19.000 0.210 0.000 1.013 815 A HN 0.322 nan 8.150 nan 0.000 0.493 816 L N 2.489 123.782 121.223 0.117 0.000 2.530 816 L HA 0.234 4.574 4.340 -0.001 0.000 0.273 816 L C 1.176 178.137 176.870 0.152 0.000 1.141 816 L CA 0.092 54.967 54.840 0.057 0.000 0.905 816 L CB 0.736 42.804 42.059 0.015 0.000 1.202 816 L HN 0.912 nan 8.230 nan 0.000 0.473 817 A N 5.484 128.370 122.820 0.110 0.000 1.844 817 A HA 0.100 4.420 4.320 -0.001 0.000 0.212 817 A C 0.794 178.543 177.584 0.276 0.000 1.221 817 A CA 0.942 53.119 52.037 0.234 0.000 0.607 817 A CB -0.212 18.714 19.000 -0.124 0.000 0.878 817 A HN 0.894 nan 8.150 nan 0.000 0.451 818 C N -5.700 113.572 119.300 -0.046 0.000 3.266 818 C HA 0.756 5.216 4.460 -0.001 0.000 0.369 818 C C -1.410 173.414 174.990 -0.277 0.000 1.580 818 C CA -1.594 57.388 59.018 -0.061 0.000 1.165 818 C CB -0.066 27.575 27.740 -0.165 0.000 1.835 818 C HN 0.434 nan 8.230 nan 0.000 0.433 819 Y N 0.613 120.877 120.300 -0.059 0.000 2.468 819 Y HA 0.498 5.048 4.550 -0.001 0.000 0.342 819 Y C 1.981 177.835 175.900 -0.077 0.000 1.021 819 Y CA 0.367 58.439 58.100 -0.046 0.000 1.079 819 Y CB 1.980 40.439 38.460 -0.002 0.000 1.226 819 Y HN 0.935 nan 8.280 nan 0.000 0.460 820 T N -2.002 112.595 114.554 0.072 0.000 2.869 820 T HA -0.239 4.111 4.350 -0.001 0.000 0.270 820 T C 1.826 176.600 174.700 0.123 0.000 1.082 820 T CA 1.289 63.391 62.100 0.003 0.000 1.123 820 T CB -0.330 68.510 68.868 -0.047 0.000 0.856 820 T HN 0.709 nan 8.240 nan 0.000 0.499 821 A N 2.052 124.955 122.820 0.138 0.000 2.015 821 A HA -0.040 4.279 4.320 -0.001 0.000 0.219 821 A C 2.035 179.654 177.584 0.058 0.000 1.163 821 A CA 1.338 53.430 52.037 0.091 0.000 0.646 821 A CB -0.355 18.679 19.000 0.056 0.000 0.806 821 A HN 0.569 nan 8.150 nan 0.000 0.448 822 D N -0.504 119.930 120.400 0.056 0.000 2.350 822 D HA 0.123 4.763 4.640 -0.001 0.000 0.213 822 D C 0.176 176.449 176.300 -0.045 0.000 1.031 822 D CA 0.192 54.198 54.000 0.010 0.000 0.861 822 D CB 0.174 40.981 40.800 0.011 0.000 0.926 822 D HN 0.182 nan 8.370 nan 0.000 0.520 823 V N 2.162 122.060 119.914 -0.026 0.000 2.583 823 V HA 0.208 4.328 4.120 -0.001 0.000 0.287 823 V C 0.499 176.569 176.094 -0.039 0.000 1.051 823 V CA -0.167 62.105 62.300 -0.045 0.000 1.010 823 V CB 1.314 33.165 31.823 0.046 0.000 0.988 823 V HN -0.032 nan 8.190 nan 0.000 0.478 824 R N 2.859 123.292 120.500 -0.111 0.000 2.628 824 R HA 0.575 4.915 4.340 -0.001 0.000 0.288 824 R C -1.307 174.816 176.300 -0.295 0.000 0.980 824 R CA -0.704 55.322 56.100 -0.122 0.000 0.891 824 R CB 2.053 32.375 30.300 0.037 0.000 1.188 824 R HN 0.482 nan 8.270 nan 0.000 0.450 825 V N 4.128 123.820 119.914 -0.370 0.000 2.509 825 V HA 0.501 4.621 4.120 -0.001 0.000 0.284 825 V C 0.787 176.662 176.094 -0.366 0.000 1.047 825 V CA -0.636 61.303 62.300 -0.601 0.000 0.952 825 V CB 1.461 32.872 31.823 -0.687 0.000 0.988 825 V HN 0.540 nan 8.190 nan 0.000 0.469 826 I N 2.773 123.098 120.570 -0.408 0.000 2.404 826 I HA 0.343 4.513 4.170 -0.001 0.000 0.293 826 I C 0.630 176.670 176.117 -0.129 0.000 0.992 826 I CA -0.445 60.697 61.300 -0.264 0.000 1.149 826 I CB 1.387 39.096 38.000 -0.484 0.000 1.315 826 I HN 0.791 nan 8.210 nan 0.000 0.446 827 E N 5.264 125.435 120.200 -0.048 0.000 2.238 827 E HA -0.274 4.076 4.350 -0.001 0.000 0.219 827 E C 0.335 176.880 176.600 -0.091 0.000 1.275 827 E CA 0.833 57.227 56.400 -0.011 0.000 0.714 827 E CB -0.877 28.869 29.700 0.077 0.000 1.154 827 E HN 0.748 nan 8.360 nan 0.000 0.363 828 E N -3.575 116.523 120.200 -0.171 0.000 3.904 828 E HA -0.382 3.967 4.350 -0.001 0.000 0.316 828 E C 1.052 177.471 176.600 -0.301 0.000 0.643 828 E CA 1.633 57.903 56.400 -0.216 0.000 1.129 828 E CB -1.736 27.890 29.700 -0.122 0.000 1.635 828 E HN 0.748 nan 8.360 nan 0.000 0.424 829 C N -1.916 117.155 119.300 -0.381 0.000 3.911 829 C HA 0.345 4.804 4.460 -0.001 0.000 0.318 829 C C 0.356 174.997 174.990 -0.582 0.000 1.643 829 C CA -0.522 58.249 59.018 -0.411 0.000 1.845 829 C CB -0.502 27.032 27.740 -0.342 0.000 2.981 829 C HN 0.233 nan 8.230 nan 0.000 0.656 830 H N 0.649 119.510 119.070 -0.348 0.000 2.581 830 H HA 0.524 5.080 4.556 -0.001 0.000 0.308 830 H C -1.225 173.771 175.328 -0.553 0.000 1.040 830 H CA -0.018 55.887 56.048 -0.239 0.000 1.231 830 H CB 0.314 30.079 29.762 0.006 0.000 1.396 830 H HN 0.357 nan 8.280 nan 0.000 0.467 831 Y N 1.831 121.872 120.300 -0.432 0.000 2.350 831 Y HA 0.318 4.868 4.550 -0.000 0.000 0.340 831 Y C 0.955 176.630 175.900 -0.375 0.000 1.006 831 Y CA -0.303 57.453 58.100 -0.572 0.000 1.166 831 Y CB 1.329 39.084 38.460 -1.174 0.000 1.168 831 Y HN 0.525 nan 8.280 nan 0.000 0.502 832 T N 2.547 116.922 114.554 -0.299 0.000 2.926 832 T HA 0.798 5.148 4.350 -0.001 0.000 0.289 832 T C -1.275 173.270 174.700 -0.258 0.000 1.054 832 T CA -0.628 61.298 62.100 -0.289 0.000 1.015 832 T CB 0.981 69.596 68.868 -0.421 0.000 1.167 832 T HN 0.298 nan 8.240 nan 0.000 0.526 833 V N 3.274 123.034 119.914 -0.258 0.000 2.604 833 V HA 0.532 4.652 4.120 -0.001 0.000 0.305 833 V C -0.259 175.788 176.094 -0.078 0.000 1.043 833 V CA -0.886 61.223 62.300 -0.318 0.000 0.888 833 V CB 1.608 32.862 31.823 -0.950 0.000 0.995 833 V HN 0.750 nan 8.190 nan 0.000 0.429 834 L N 3.559 124.770 121.223 -0.020 0.000 2.379 834 L HA 0.908 5.248 4.340 -0.001 0.000 0.269 834 L C 0.744 177.693 176.870 0.132 0.000 1.084 834 L CA 0.152 55.041 54.840 0.082 0.000 0.802 834 L CB 1.554 43.653 42.059 0.066 0.000 1.175 834 L HN 0.998 nan 8.230 nan 0.000 0.448 835 G N 1.996 110.899 108.800 0.170 0.000 2.617 835 G HA2 -0.152 3.808 3.960 -0.001 0.000 0.686 835 G HA3 -0.152 3.808 3.960 -0.001 0.000 0.686 835 G C -0.488 174.551 174.900 0.232 0.000 1.214 835 G CA -0.556 44.654 45.100 0.183 0.000 0.796 835 G HN 0.694 nan 8.290 nan 0.000 0.654 836 D N 0.321 120.829 120.400 0.179 0.000 2.289 836 D HA 0.281 4.920 4.640 -0.001 0.000 0.207 836 D C 2.635 179.033 176.300 0.162 0.000 0.966 836 D CA 1.722 55.816 54.000 0.157 0.000 0.868 836 D CB 0.060 40.924 40.800 0.107 0.000 0.943 836 D HN 0.837 nan 8.370 nan 0.000 0.514 837 A N 0.249 123.182 122.820 0.189 0.000 1.908 837 A HA -0.195 4.124 4.320 -0.001 0.000 0.218 837 A C 1.930 179.677 177.584 0.271 0.000 1.181 837 A CA 0.982 53.139 52.037 0.200 0.000 0.627 837 A CB -0.891 18.237 19.000 0.214 0.000 0.818 837 A HN 0.303 nan 8.150 nan 0.000 0.445 838 F N 0.724 120.793 119.950 0.198 0.000 2.259 838 F HA -0.040 4.486 4.527 -0.001 0.000 0.298 838 F C 2.016 177.999 175.800 0.304 0.000 1.088 838 F CA 1.605 59.783 58.000 0.297 0.000 1.358 838 F CB -0.190 39.004 39.000 0.323 0.000 1.040 838 F HN 0.143 nan 8.300 nan 0.000 0.505 839 K N 0.058 120.573 120.400 0.192 0.000 2.218 839 K HA -0.214 4.106 4.320 -0.001 0.000 0.205 839 K C 1.781 178.120 176.600 -0.435 0.000 1.046 839 K CA 1.802 57.989 56.287 -0.167 0.000 0.933 839 K CB -0.262 32.229 32.500 -0.016 0.000 0.728 839 K HN 0.428 nan 8.250 nan 0.000 0.454 840 E N -0.364 119.724 120.200 -0.186 0.000 2.371 840 E HA -0.061 4.289 4.350 -0.001 0.000 0.194 840 E C 1.533 178.032 176.600 -0.169 0.000 1.012 840 E CA 0.362 56.660 56.400 -0.169 0.000 0.860 840 E CB 0.176 29.849 29.700 -0.045 0.000 0.811 840 E HN 0.306 nan 8.360 nan 0.000 0.502 841 C N 0.544 119.760 119.300 -0.140 0.000 2.539 841 C HA 0.114 4.573 4.460 -0.001 0.000 0.268 841 C C 0.697 175.584 174.990 -0.172 0.000 1.395 841 C CA -0.369 58.636 59.018 -0.021 0.000 1.757 841 C CB -1.219 26.667 27.740 0.243 0.000 1.851 841 C HN 0.277 nan 8.230 nan 0.000 0.545 842 F N 0.042 119.764 119.950 -0.380 0.000 2.593 842 F HA 0.788 5.315 4.527 -0.001 0.000 0.320 842 F C -0.637 175.008 175.800 -0.258 0.000 1.060 842 F CA -1.352 56.367 58.000 -0.469 0.000 0.940 842 F CB 0.889 39.631 39.000 -0.430 0.000 1.268 842 F HN -0.137 nan 8.300 nan 0.000 0.475 843 V N 0.183 120.082 119.914 -0.025 0.000 2.715 843 V HA 0.893 5.013 4.120 -0.001 0.000 0.310 843 V C -0.551 175.688 176.094 0.242 0.000 1.054 843 V CA -0.531 61.757 62.300 -0.020 0.000 0.928 843 V CB 0.978 32.769 31.823 -0.052 0.000 1.007 843 V HN 1.162 nan 8.190 nan 0.000 0.437 844 S N 3.380 119.179 115.700 0.166 0.000 2.532 844 S HA 0.828 5.297 4.470 -0.001 0.000 0.301 844 S C -0.612 174.082 174.600 0.155 0.000 1.083 844 S CA -1.027 57.316 58.200 0.239 0.000 1.025 844 S CB 1.939 65.239 63.200 0.166 0.000 1.056 844 S HN 0.895 nan 8.310 nan 0.000 0.494 845 R N 1.449 122.088 120.500 0.232 0.000 2.538 845 R HA 0.480 4.819 4.340 -0.001 0.000 0.292 845 R C -3.019 173.308 176.300 0.044 0.000 1.008 845 R CA -2.128 54.016 56.100 0.074 0.000 0.896 845 R CB 2.162 32.453 30.300 -0.014 0.000 1.187 845 R HN 0.520 nan 8.270 nan 0.000 0.440 846 P HA -0.036 nan 4.420 nan 0.000 0.266 846 P C -0.816 176.361 177.300 -0.205 0.000 1.193 846 P CA 0.475 63.553 63.100 -0.037 0.000 0.770 846 P CB 0.929 32.607 31.700 -0.037 0.000 0.836 847 H N 0.089 119.226 119.070 0.111 0.000 3.008 847 H HA 0.314 4.869 4.556 -0.001 0.000 0.354 847 H C -1.978 173.410 175.328 0.099 0.000 1.252 847 H CA -1.231 54.883 56.048 0.111 0.000 1.117 847 H CB 1.351 31.198 29.762 0.142 0.000 1.857 847 H HN 0.349 nan 8.280 nan 0.000 0.547 848 P HA -0.167 nan 4.420 nan 0.000 0.267 848 P C 0.380 177.767 177.300 0.145 0.000 1.158 848 P CA 0.590 63.790 63.100 0.167 0.000 0.756 848 P CB 1.305 33.099 31.700 0.157 0.000 0.766 849 K N 1.589 122.050 120.400 0.101 0.000 2.920 849 K HA -0.260 4.060 4.320 -0.001 0.000 0.240 849 K C -0.713 175.942 176.600 0.092 0.000 0.695 849 K CA 2.380 58.712 56.287 0.075 0.000 1.077 849 K CB -2.626 29.906 32.500 0.055 0.000 0.714 849 K HN 0.521 nan 8.250 nan 0.000 0.771 850 P HA 0.103 nan 4.420 nan 0.000 0.215 850 P C -0.154 177.136 177.300 -0.016 0.000 1.134 850 P CA 0.838 64.025 63.100 0.144 0.000 0.894 850 P CB 0.698 32.589 31.700 0.320 0.000 0.805 851 K N -2.188 118.071 120.400 -0.235 0.000 3.073 851 K HA 0.139 4.459 4.320 -0.001 0.000 0.300 851 K C -1.426 174.760 176.600 -0.691 0.000 1.082 851 K CA -0.466 55.464 56.287 -0.596 0.000 0.803 851 K CB 0.170 32.063 32.500 -1.011 0.000 1.488 851 K HN -0.354 nan 8.250 nan 0.000 0.372 852 Q N 2.299 121.739 119.800 -0.600 0.000 2.824 852 Q HA 0.238 4.577 4.340 -0.001 0.000 0.371 852 Q C -1.255 174.543 176.000 -0.336 0.000 1.071 852 Q CA -0.373 55.229 55.803 -0.334 0.000 1.064 852 Q CB -0.388 28.252 28.738 -0.163 0.000 1.332 852 Q HN 0.409 nan 8.270 nan 0.000 0.445 853 F N 1.400 121.312 119.950 -0.064 0.000 2.494 853 F HA -0.146 4.380 4.527 -0.001 0.000 0.314 853 F C 1.895 177.535 175.800 -0.266 0.000 1.275 853 F CA 0.744 58.650 58.000 -0.157 0.000 0.979 853 F CB -1.168 37.712 39.000 -0.199 0.000 1.332 853 F HN 0.418 nan 8.300 nan 0.000 0.638 854 S N 0.269 115.931 115.700 -0.063 0.000 3.668 854 S HA -0.472 3.998 4.470 -0.001 0.000 0.536 854 S C 2.096 176.627 174.600 -0.115 0.000 0.946 854 S CA 1.937 60.093 58.200 -0.073 0.000 3.397 854 S CB -1.548 61.623 63.200 -0.049 0.000 2.325 854 S HN 0.509 nan 8.310 nan 0.000 0.495 855 S N 3.049 118.602 115.700 -0.246 0.000 2.401 855 S HA 0.034 4.504 4.470 -0.001 0.000 0.236 855 S C 1.050 175.615 174.600 -0.058 0.000 1.058 855 S CA 1.924 59.966 58.200 -0.263 0.000 1.151 855 S CB -0.814 61.952 63.200 -0.723 0.000 1.049 855 S HN 0.884 nan 8.310 nan 0.000 0.432 856 F N -0.653 119.346 119.950 0.081 0.000 2.790 856 F HA 0.750 5.276 4.527 -0.001 0.000 0.337 856 F C -0.525 175.346 175.800 0.119 0.000 1.163 856 F CA -1.429 56.646 58.000 0.126 0.000 0.997 856 F CB 1.311 40.364 39.000 0.088 0.000 1.437 856 F HN -0.141 nan 8.300 nan 0.000 0.512 857 E N 1.522 121.966 120.200 0.407 0.000 2.186 857 E HA 0.268 4.618 4.350 -0.001 0.000 0.255 857 E C -1.214 175.564 176.600 0.297 0.000 0.881 857 E CA -0.722 55.835 56.400 0.261 0.000 0.752 857 E CB 1.065 30.851 29.700 0.143 0.000 1.176 857 E HN 0.542 nan 8.360 nan 0.000 0.421 858 K N 2.827 123.452 120.400 0.374 0.000 2.414 858 K HA 0.039 4.359 4.320 -0.001 0.000 0.272 858 K C 0.719 177.453 176.600 0.224 0.000 0.993 858 K CA 0.304 56.784 56.287 0.321 0.000 0.964 858 K CB 1.031 33.787 32.500 0.427 0.000 0.925 858 K HN 0.489 nan 8.250 nan 0.000 0.487 859 R N 0.071 120.695 120.500 0.207 0.000 2.561 859 R HA 0.215 4.555 4.340 -0.001 0.000 0.213 859 R C -0.950 175.467 176.300 0.194 0.000 0.885 859 R CA 0.425 56.636 56.100 0.186 0.000 1.002 859 R CB 1.145 31.559 30.300 0.190 0.000 1.432 859 R HN 0.661 nan 8.270 nan 0.000 0.651 860 A N 0.500 123.456 122.820 0.226 0.000 2.599 860 A HA 0.434 4.753 4.320 -0.001 0.000 0.294 860 A C -1.664 176.069 177.584 0.248 0.000 1.055 860 A CA -0.833 51.351 52.037 0.246 0.000 0.683 860 A CB 1.306 20.427 19.000 0.202 0.000 1.278 860 A HN 0.091 nan 8.150 nan 0.000 0.412 861 K N 1.027 121.620 120.400 0.322 0.000 2.185 861 K HA 0.590 4.910 4.320 -0.001 0.000 0.271 861 K C -0.257 176.394 176.600 0.086 0.000 1.013 861 K CA -0.142 56.221 56.287 0.127 0.000 0.943 861 K CB 1.073 33.622 32.500 0.082 0.000 0.998 861 K HN 0.662 nan 8.250 nan 0.000 0.468 862 I N -1.009 119.429 120.570 -0.221 0.000 2.648 862 I HA 0.612 4.781 4.170 -0.001 0.000 0.304 862 I C -0.991 174.797 176.117 -0.549 0.000 1.009 862 I CA -0.905 60.330 61.300 -0.107 0.000 1.114 862 I CB 1.032 38.953 38.000 -0.131 0.000 1.293 862 I HN 0.303 nan 8.210 nan 0.000 0.449 863 F N 2.813 122.685 119.950 -0.130 0.000 2.613 863 F HA 0.430 4.957 4.527 -0.001 0.000 0.314 863 F C 0.076 175.420 175.800 -0.760 0.000 1.075 863 F CA -1.085 56.687 58.000 -0.380 0.000 0.945 863 F CB 1.166 40.049 39.000 -0.195 0.000 1.310 863 F HN 0.677 nan 8.300 nan 0.000 0.467 864 C N 2.128 120.858 119.300 -0.950 0.000 2.523 864 C HA 0.381 4.841 4.460 -0.001 0.000 0.406 864 C C 1.641 176.390 174.990 -0.401 0.000 1.449 864 C CA 0.280 58.685 59.018 -1.022 0.000 1.588 864 C CB -0.988 26.588 27.740 -0.273 0.000 2.514 864 C HN 0.932 nan 8.230 nan 0.000 0.606 865 A N 6.254 128.862 122.820 -0.354 0.000 2.119 865 A HA 0.047 4.367 4.320 -0.001 0.000 0.217 865 A C 1.363 178.892 177.584 -0.093 0.000 1.153 865 A CA 0.643 52.572 52.037 -0.180 0.000 0.692 865 A CB -0.214 18.677 19.000 -0.181 0.000 0.799 865 A HN 0.913 nan 8.150 nan 0.000 0.458 866 R N 1.358 121.829 120.500 -0.049 0.000 2.351 866 R HA 0.177 4.517 4.340 -0.001 0.000 0.318 866 R C 0.277 176.567 176.300 -0.017 0.000 1.055 866 R CA -0.120 55.975 56.100 -0.007 0.000 0.968 866 R CB 0.371 30.695 30.300 0.040 0.000 0.974 866 R HN 0.763 nan 8.270 nan 0.000 0.439 867 Q N 2.782 122.568 119.800 -0.024 0.000 2.492 867 Q HA -0.012 4.328 4.340 -0.001 0.000 0.238 867 Q C -0.155 175.838 176.000 -0.013 0.000 1.045 867 Q CA -0.415 55.371 55.803 -0.028 0.000 0.934 867 Q CB 0.538 29.257 28.738 -0.033 0.000 1.276 867 Q HN 0.546 nan 8.270 nan 0.000 0.521 868 N N -1.134 117.556 118.700 -0.016 0.000 2.925 868 N HA -0.201 4.539 4.740 -0.001 0.000 0.244 868 N C -0.329 175.183 175.510 0.003 0.000 1.000 868 N CA 1.119 54.164 53.050 -0.008 0.000 0.895 868 N CB -1.736 36.748 38.487 -0.005 0.000 1.119 868 N HN 0.746 nan 8.380 nan 0.000 0.569 869 C N -0.917 118.389 119.300 0.010 0.000 3.115 869 C HA 0.284 4.744 4.460 -0.001 0.000 0.281 869 C C 1.037 176.064 174.990 0.062 0.000 2.312 869 C CA 1.446 60.487 59.018 0.038 0.000 1.650 869 C CB -0.095 27.679 27.740 0.057 0.000 1.514 869 C HN 0.523 nan 8.230 nan 0.000 0.707 870 S N 1.590 117.312 115.700 0.036 0.000 3.533 870 S HA -0.231 4.238 4.470 -0.001 0.000 0.347 870 S C -0.180 174.548 174.600 0.214 0.000 1.101 870 S CA 1.090 59.313 58.200 0.039 0.000 1.009 870 S CB -2.016 61.145 63.200 -0.065 0.000 0.916 870 S HN 0.876 nan 8.310 nan 0.000 0.496 871 H N 2.262 121.383 119.070 0.085 0.000 2.790 871 H HA 0.317 4.873 4.556 -0.000 0.000 0.358 871 H C 0.195 175.608 175.328 0.141 0.000 1.103 871 H CA 0.139 56.276 56.048 0.148 0.000 1.426 871 H CB 0.513 30.381 29.762 0.177 0.000 1.424 871 H HN 0.237 nan 8.280 nan 0.000 0.599 872 D N 3.354 123.527 120.400 -0.379 0.000 2.325 872 D HA -0.064 4.575 4.640 -0.001 0.000 0.251 872 D C -0.072 176.048 176.300 -0.299 0.000 1.196 872 D CA -0.111 53.592 54.000 -0.497 0.000 0.866 872 D CB 0.221 40.777 40.800 -0.407 0.000 1.101 872 D HN 0.554 nan 8.370 nan 0.000 0.476 873 W N 3.297 124.312 121.300 -0.475 0.000 2.808 873 W HA 0.290 4.949 4.660 -0.001 0.000 0.266 873 W C 1.283 177.725 176.519 -0.127 0.000 1.247 873 W CA 0.294 57.476 57.345 -0.271 0.000 1.440 873 W CB 0.113 29.585 29.460 0.019 0.000 1.040 873 W HN 0.632 nan 8.180 nan 0.000 0.606 874 G N 0.117 108.913 108.800 -0.007 0.000 2.553 874 G HA2 0.268 4.228 3.960 -0.001 0.000 0.106 874 G HA3 0.268 4.228 3.960 -0.001 0.000 0.106 874 G C -1.104 173.740 174.900 -0.093 0.000 1.126 874 G CA -0.172 44.920 45.100 -0.013 0.000 1.075 874 G HN 0.089 nan 8.290 nan 0.000 0.472 875 I N -2.982 117.560 120.570 -0.047 0.000 3.354 875 I HA 0.862 5.032 4.170 -0.001 0.000 0.316 875 I C -1.148 174.966 176.117 -0.004 0.000 1.182 875 I CA -1.233 60.056 61.300 -0.019 0.000 0.942 875 I CB 2.389 40.393 38.000 0.008 0.000 1.299 875 I HN 0.575 nan 8.210 nan 0.000 0.473 876 H N 1.409 120.460 119.070 -0.031 0.000 2.727 876 H HA 0.744 5.300 4.556 -0.001 0.000 0.330 876 H C -1.112 174.219 175.328 0.004 0.000 0.986 876 H CA -0.391 55.646 56.048 -0.020 0.000 1.251 876 H CB 1.650 31.456 29.762 0.075 0.000 1.493 876 H HN 0.672 nan 8.280 nan 0.000 0.515 877 V N 1.488 121.261 119.914 -0.236 0.000 3.046 877 V HA 0.597 4.717 4.120 -0.001 0.000 0.316 877 V C -0.495 175.573 176.094 -0.043 0.000 1.104 877 V CA -1.183 61.063 62.300 -0.090 0.000 1.006 877 V CB 2.169 33.854 31.823 -0.229 0.000 1.058 877 V HN 0.599 nan 8.190 nan 0.000 0.440 878 K N 1.612 122.080 120.400 0.113 0.000 2.211 878 K HA 0.484 4.804 4.320 -0.001 0.000 0.275 878 K C -1.895 174.862 176.600 0.263 0.000 1.024 878 K CA -0.447 55.935 56.287 0.158 0.000 0.887 878 K CB 1.475 34.060 32.500 0.143 0.000 1.084 878 K HN 0.845 nan 8.250 nan 0.000 0.463 879 Y N 4.118 124.499 120.300 0.134 0.000 2.346 879 Y HA 0.167 4.716 4.550 -0.001 0.000 0.332 879 Y C 0.124 176.203 175.900 0.298 0.000 0.985 879 Y CA -0.494 57.725 58.100 0.199 0.000 1.112 879 Y CB 0.653 39.162 38.460 0.082 0.000 1.170 879 Y HN 0.774 nan 8.280 nan 0.000 0.447 880 K N 0.952 121.224 120.400 -0.214 0.000 1.692 880 K HA -0.268 4.052 4.320 -0.001 0.000 0.132 880 K C 0.433 176.969 176.600 -0.106 0.000 1.028 880 K CA 2.402 58.568 56.287 -0.200 0.000 0.304 880 K CB -1.562 30.793 32.500 -0.241 0.000 0.686 880 K HN 0.791 nan 8.250 nan 0.000 0.815 881 T N -0.216 114.177 114.554 -0.269 0.000 3.214 881 T HA 0.483 4.833 4.350 -0.001 0.000 0.264 881 T C -0.007 174.331 174.700 -0.603 0.000 1.012 881 T CA -0.327 61.508 62.100 -0.442 0.000 0.901 881 T CB -0.486 68.050 68.868 -0.553 0.000 1.070 881 T HN 0.239 nan 8.240 nan 0.000 0.561 882 F N 1.809 121.806 119.950 0.078 0.000 2.579 882 F HA 0.573 5.100 4.527 -0.001 0.000 0.324 882 F C 0.123 175.980 175.800 0.095 0.000 1.058 882 F CA -1.403 56.672 58.000 0.125 0.000 0.944 882 F CB 1.666 40.796 39.000 0.217 0.000 1.245 882 F HN 0.143 nan 8.300 nan 0.000 0.477 883 E N 2.929 123.301 120.200 0.286 0.000 2.267 883 E HA 0.541 4.891 4.350 -0.001 0.000 0.248 883 E C -1.358 175.264 176.600 0.037 0.000 0.899 883 E CA -0.728 55.771 56.400 0.164 0.000 0.764 883 E CB 1.672 31.532 29.700 0.265 0.000 1.227 883 E HN 0.539 nan 8.360 nan 0.000 0.421 884 I N -0.501 119.882 120.570 -0.311 0.000 3.108 884 I HA 0.678 4.848 4.170 -0.001 0.000 0.312 884 I C -3.116 172.537 176.117 -0.773 0.000 1.095 884 I CA -3.023 58.031 61.300 -0.410 0.000 1.000 884 I CB 1.559 39.395 38.000 -0.274 0.000 1.229 884 I HN 0.276 nan 8.210 nan 0.000 0.454 885 P HA 0.437 nan 4.420 nan 0.000 0.287 885 P C -1.103 176.042 177.300 -0.259 0.000 1.270 885 P CA -0.447 62.492 63.100 -0.268 0.000 0.844 885 P CB 2.270 33.897 31.700 -0.122 0.000 1.068 886 V N 4.122 123.911 119.914 -0.208 0.000 2.447 886 V HA 0.337 4.457 4.120 -0.001 0.000 0.292 886 V C 0.518 176.631 176.094 0.031 0.000 1.021 886 V CA -0.675 61.527 62.300 -0.164 0.000 0.850 886 V CB 1.253 32.899 31.823 -0.295 0.000 1.005 886 V HN 0.452 nan 8.190 nan 0.000 0.426 887 I N 1.461 122.119 120.570 0.147 0.000 2.566 887 I HA 0.668 4.837 4.170 -0.001 0.000 0.303 887 I C -0.230 176.177 176.117 0.483 0.000 0.983 887 I CA -0.744 60.755 61.300 0.332 0.000 1.235 887 I CB 1.405 39.621 38.000 0.361 0.000 1.386 887 I HN 0.402 nan 8.210 nan 0.000 0.494 888 K N 3.668 124.302 120.400 0.391 0.000 2.240 888 K HA 0.298 4.618 4.320 -0.001 0.000 0.271 888 K C 0.486 177.123 176.600 0.062 0.000 1.018 888 K CA -0.669 55.755 56.287 0.228 0.000 0.874 888 K CB 2.300 34.834 32.500 0.057 0.000 1.098 888 K HN 0.604 nan 8.250 nan 0.000 0.458 889 I N 2.833 123.100 120.570 -0.506 0.000 2.423 889 I HA -0.220 3.949 4.170 -0.001 0.000 0.254 889 I C 1.926 177.869 176.117 -0.291 0.000 1.151 889 I CA 1.619 62.468 61.300 -0.752 0.000 1.421 889 I CB -0.192 36.797 38.000 -1.685 0.000 1.079 889 I HN 0.736 nan 8.210 nan 0.000 0.431 890 E N -0.440 119.610 120.200 -0.250 0.000 2.338 890 E HA -0.139 4.210 4.350 -0.001 0.000 0.197 890 E C 1.673 178.173 176.600 -0.167 0.000 1.007 890 E CA 0.972 57.271 56.400 -0.169 0.000 0.849 890 E CB 0.027 29.651 29.700 -0.128 0.000 0.774 890 E HN 0.472 nan 8.360 nan 0.000 0.506 891 S N -0.298 115.227 115.700 -0.292 0.000 2.631 891 S HA 0.159 4.628 4.470 -0.001 0.000 0.217 891 S C -0.520 173.534 174.600 -0.910 0.000 0.958 891 S CA -0.017 57.875 58.200 -0.513 0.000 0.920 891 S CB 0.054 62.810 63.200 -0.741 0.000 0.776 891 S HN 0.122 nan 8.310 nan 0.000 0.517 892 F N -0.307 119.527 119.950 -0.193 0.000 2.664 892 F HA 0.619 5.145 4.527 -0.001 0.000 0.329 892 F C -0.367 175.317 175.800 -0.193 0.000 1.090 892 F CA -1.259 56.602 58.000 -0.231 0.000 0.978 892 F CB 1.153 39.961 39.000 -0.321 0.000 1.378 892 F HN -0.363 nan 8.300 nan 0.000 0.495 893 V N 2.082 122.019 119.914 0.037 0.000 2.443 893 V HA 0.353 4.473 4.120 -0.001 0.000 0.293 893 V C -0.885 175.164 176.094 -0.076 0.000 1.021 893 V CA -0.930 61.334 62.300 -0.060 0.000 0.848 893 V CB 1.641 33.425 31.823 -0.065 0.000 0.998 893 V HN 0.574 nan 8.190 nan 0.000 0.424 894 V N 5.422 125.252 119.914 -0.139 0.000 2.455 894 V HA 0.461 4.581 4.120 -0.001 0.000 0.273 894 V C 0.056 176.075 176.094 -0.124 0.000 1.045 894 V CA 0.243 62.447 62.300 -0.160 0.000 0.976 894 V CB 1.258 32.883 31.823 -0.330 0.000 0.993 894 V HN 1.037 nan 8.190 nan 0.000 0.475 895 E N 5.159 125.311 120.200 -0.081 0.000 2.187 895 E HA 0.292 4.641 4.350 -0.001 0.000 0.268 895 E C -0.948 175.643 176.600 -0.016 0.000 0.896 895 E CA -0.779 55.589 56.400 -0.053 0.000 0.766 895 E CB 1.371 31.043 29.700 -0.048 0.000 1.142 895 E HN 0.808 nan 8.360 nan 0.000 0.408 896 D N 4.421 124.821 120.400 -0.001 0.000 2.308 896 D HA 0.093 4.733 4.640 -0.001 0.000 0.251 896 D C 1.095 177.417 176.300 0.037 0.000 1.127 896 D CA -0.051 53.968 54.000 0.032 0.000 0.876 896 D CB 1.096 41.915 40.800 0.031 0.000 1.176 896 D HN 0.548 nan 8.370 nan 0.000 0.446 897 I N 3.488 124.095 120.570 0.062 0.000 2.252 897 I HA -0.230 3.940 4.170 -0.001 0.000 0.245 897 I C 2.423 178.570 176.117 0.051 0.000 1.102 897 I CA 1.074 62.414 61.300 0.068 0.000 1.385 897 I CB -0.123 37.938 38.000 0.103 0.000 1.064 897 I HN 0.527 nan 8.210 nan 0.000 0.414 898 A N -0.500 122.350 122.820 0.050 0.000 1.834 898 A HA -0.292 4.027 4.320 -0.001 0.000 0.216 898 A C 2.495 180.096 177.584 0.029 0.000 1.203 898 A CA 2.845 54.906 52.037 0.039 0.000 0.621 898 A CB -1.279 17.745 19.000 0.040 0.000 0.841 898 A HN 0.395 nan 8.150 nan 0.000 0.446 899 T N -2.938 111.631 114.554 0.025 0.000 3.044 899 T HA 0.349 4.699 4.350 -0.001 0.000 0.255 899 T C 1.261 175.967 174.700 0.009 0.000 1.073 899 T CA 1.496 63.605 62.100 0.015 0.000 1.125 899 T CB -0.251 68.624 68.868 0.012 0.000 0.908 899 T HN 1.804 nan 8.240 nan 0.000 0.480 900 G N 0.680 109.486 108.800 0.009 0.000 2.176 900 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.253 900 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.253 900 G C 0.352 175.243 174.900 -0.015 0.000 0.979 900 G CA 0.269 45.369 45.100 -0.000 0.000 0.641 900 G HN 0.906 nan 8.290 nan 0.000 0.530 901 V N 1.034 120.938 119.914 -0.017 0.000 2.673 901 V HA 0.450 4.570 4.120 -0.001 0.000 0.303 901 V C 0.402 176.464 176.094 -0.054 0.000 1.046 901 V CA 0.637 62.916 62.300 -0.034 0.000 1.126 901 V CB 1.020 32.825 31.823 -0.029 0.000 0.934 901 V HN 0.448 nan 8.190 nan 0.000 0.487 902 Q N 4.501 124.255 119.800 -0.077 0.000 2.337 902 Q HA 0.565 4.905 4.340 -0.001 0.000 0.266 902 Q C -0.527 175.376 176.000 -0.161 0.000 1.023 902 Q CA -0.453 55.286 55.803 -0.107 0.000 0.829 902 Q CB 2.163 30.846 28.738 -0.091 0.000 1.306 902 Q HN 0.883 nan 8.270 nan 0.000 0.449 903 T N 1.499 115.915 114.554 -0.230 0.000 2.900 903 T HA 0.649 4.998 4.350 -0.001 0.000 0.295 903 T C -1.263 173.163 174.700 -0.456 0.000 1.044 903 T CA -0.652 61.225 62.100 -0.373 0.000 0.995 903 T CB 0.781 69.348 68.868 -0.502 0.000 1.072 903 T HN 0.457 nan 8.240 nan 0.000 0.473 904 L N 4.296 125.226 121.223 -0.487 0.000 2.305 904 L HA 0.567 4.906 4.340 -0.001 0.000 0.284 904 L C -0.971 175.577 176.870 -0.536 0.000 1.013 904 L CA -1.017 53.585 54.840 -0.397 0.000 0.819 904 L CB 1.113 43.025 42.059 -0.245 0.000 1.227 904 L HN 0.676 nan 8.230 nan 0.000 0.417 905 Y N 0.343 120.470 120.300 -0.289 0.000 2.596 905 Y HA 0.341 4.891 4.550 -0.000 0.000 0.326 905 Y C 1.111 176.861 175.900 -0.251 0.000 1.167 905 Y CA -0.322 57.609 58.100 -0.282 0.000 1.246 905 Y CB 2.000 40.237 38.460 -0.371 0.000 1.347 905 Y HN 0.605 nan 8.280 nan 0.000 0.515 906 S N -1.290 114.389 115.700 -0.035 0.000 2.651 906 S HA 0.397 4.867 4.470 -0.001 0.000 0.259 906 S C -0.398 174.133 174.600 -0.114 0.000 1.073 906 S CA -0.352 57.795 58.200 -0.088 0.000 1.090 906 S CB 0.277 63.441 63.200 -0.060 0.000 1.042 906 S HN 0.555 nan 8.310 nan 0.000 0.581 907 K N 0.039 120.378 120.400 -0.102 0.000 2.501 907 K HA 0.319 4.638 4.320 -0.001 0.000 0.252 907 K C -0.912 175.609 176.600 -0.133 0.000 0.934 907 K CA -0.719 55.511 56.287 -0.095 0.000 0.797 907 K CB 1.266 33.765 32.500 -0.002 0.000 1.270 907 K HN 0.131 nan 8.250 nan 0.000 0.431 908 W N 2.768 123.981 121.300 -0.144 0.000 2.342 908 W HA -0.211 4.449 4.660 -0.000 0.000 0.297 908 W C 2.076 178.502 176.519 -0.155 0.000 1.213 908 W CA 1.385 58.571 57.345 -0.265 0.000 1.251 908 W CB 0.008 29.146 29.460 -0.537 0.000 1.136 908 W HN 0.659 nan 8.180 nan 0.000 0.526 909 K N -0.066 120.427 120.400 0.156 0.000 2.286 909 K HA -0.220 4.100 4.320 -0.001 0.000 0.203 909 K C 0.857 177.445 176.600 -0.020 0.000 1.045 909 K CA 2.091 58.435 56.287 0.095 0.000 0.935 909 K CB -0.463 32.093 32.500 0.093 0.000 0.737 909 K HN 0.123 nan 8.250 nan 0.000 0.460 910 D N -0.231 120.130 120.400 -0.066 0.000 2.354 910 D HA -0.015 4.625 4.640 -0.001 0.000 0.209 910 D C -0.272 175.796 176.300 -0.388 0.000 1.015 910 D CA 0.149 54.061 54.000 -0.147 0.000 0.867 910 D CB 0.038 40.891 40.800 0.089 0.000 0.933 910 D HN 0.140 nan 8.370 nan 0.000 0.520 911 F N 2.768 122.304 119.950 -0.690 0.000 2.405 911 F HA 0.195 4.721 4.527 -0.000 0.000 0.358 911 F C -0.352 175.291 175.800 -0.261 0.000 1.151 911 F CA -1.262 56.194 58.000 -0.907 0.000 1.161 911 F CB -0.692 37.617 39.000 -1.151 0.000 1.245 911 F HN -0.140 nan 8.300 nan 0.000 0.545 912 H N 7.655 127.001 119.070 0.460 0.000 2.761 912 H HA 0.422 4.977 4.556 -0.001 0.000 0.284 912 H C -0.528 174.984 175.328 0.307 0.000 1.105 912 H CA -0.032 56.175 56.048 0.265 0.000 1.352 912 H CB 0.301 30.177 29.762 0.190 0.000 1.423 912 H HN 0.471 nan 8.280 nan 0.000 0.464 913 F N -1.641 118.266 119.950 -0.072 0.000 2.745 913 F HA 0.430 4.956 4.527 -0.000 0.000 0.316 913 F C -0.919 174.812 175.800 -0.116 0.000 1.155 913 F CA -2.024 55.898 58.000 -0.130 0.000 0.937 913 F CB 0.893 39.641 39.000 -0.420 0.000 1.361 913 F HN 0.060 nan 8.300 nan 0.000 0.472 914 E N 1.359 121.413 120.200 -0.245 0.000 2.175 914 E HA 0.099 4.449 4.350 -0.001 0.000 0.247 914 E C -1.041 175.185 176.600 -0.623 0.000 1.259 914 E CA 0.410 56.626 56.400 -0.306 0.000 0.969 914 E CB -0.415 29.241 29.700 -0.073 0.000 1.051 914 E HN 0.431 nan 8.360 nan 0.000 0.448 915 K N 3.587 123.561 120.400 -0.710 0.000 2.219 915 K HA 0.260 4.579 4.320 -0.001 0.000 0.280 915 K C -0.149 176.242 176.600 -0.348 0.000 1.104 915 K CA -0.183 55.709 56.287 -0.657 0.000 0.925 915 K CB 0.438 32.586 32.500 -0.586 0.000 1.261 915 K HN 0.418 nan 8.250 nan 0.000 0.445 916 I N 5.185 125.601 120.570 -0.256 0.000 2.395 916 I HA 0.168 4.337 4.170 -0.001 0.000 0.289 916 I C -2.055 173.963 176.117 -0.165 0.000 1.023 916 I CA -2.493 58.705 61.300 -0.170 0.000 1.350 916 I CB 0.896 38.829 38.000 -0.112 0.000 1.409 916 I HN 0.242 nan 8.210 nan 0.000 0.507 917 P HA -0.022 nan 4.420 nan 0.000 0.270 917 P C -0.669 176.600 177.300 -0.052 0.000 1.223 917 P CA -0.205 62.830 63.100 -0.109 0.000 0.785 917 P CB 0.400 32.046 31.700 -0.090 0.000 0.923 918 F N 2.264 122.104 119.950 -0.183 0.000 2.456 918 F HA 0.271 4.798 4.527 -0.001 0.000 0.358 918 F C 0.133 175.864 175.800 -0.115 0.000 1.095 918 F CA -0.155 57.741 58.000 -0.174 0.000 1.216 918 F CB 0.175 39.044 39.000 -0.219 0.000 1.125 918 F HN 0.126 nan 8.300 nan 0.000 0.549 919 D N 8.737 128.637 120.400 -0.834 0.000 2.462 919 D HA 0.321 4.961 4.640 -0.001 0.000 0.245 919 D C -1.881 173.929 176.300 -0.816 0.000 1.122 919 D CA -2.486 51.132 54.000 -0.637 0.000 0.864 919 D CB 1.828 42.434 40.800 -0.322 0.000 1.098 919 D HN 0.240 nan 8.370 nan 0.000 0.541 920 P HA -0.104 nan 4.420 nan 0.000 0.220 920 P C 0.374 177.593 177.300 -0.136 0.000 1.144 920 P CA 0.431 63.301 63.100 -0.383 0.000 0.800 920 P CB 0.130 31.858 31.700 0.046 0.000 0.772 921 A N 0.799 123.526 122.820 -0.155 0.000 3.091 921 A HA 0.311 4.631 4.320 -0.001 0.000 0.264 921 A C 0.133 177.656 177.584 -0.102 0.000 1.673 921 A CA -0.179 51.810 52.037 -0.079 0.000 1.362 921 A CB -1.324 17.636 19.000 -0.067 0.000 1.137 921 A HN 0.326 nan 8.150 nan 0.000 0.617 922 E N 1.078 121.222 120.200 -0.094 0.000 4.917 922 E HA 0.098 4.448 4.350 -0.001 0.000 0.379 922 E C -0.785 175.759 176.600 -0.095 0.000 1.088 922 E CA -0.685 55.669 56.400 -0.078 0.000 0.774 922 E CB -0.954 28.680 29.700 -0.110 0.000 1.116 922 E HN 0.196 nan 8.360 nan 0.000 0.628 923 M N 0.000 119.611 119.600 0.018 0.000 2.572 923 M HA 0.000 4.480 4.480 -0.001 0.000 0.227 923 M CA 0.000 55.362 55.300 0.104 0.000 0.988 923 M CB 0.000 32.691 32.600 0.151 0.000 1.302 923 M HN 0.000 nan 8.290 nan 0.000 0.411