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 3og8_1_B DATA FIRST_RESID 801 DATA SEQUENCE MDKENKKLLC RKCKALACYT ADVRVIEESH YTVLGDAFKE CFVSRPHPKP DATA SEQUENCE KQFSSFEKRA KIFCARQNCS HDWGIHVKYK TFEIPVIKIE SFVVEDIATG DATA SEQUENCE VQTLYSKWKD FHFEKIPFDP AEMSKLEH 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 801 M HA 0.000 nan 4.480 nan 0.000 0.227 801 M C 0.000 176.308 176.300 0.013 0.000 1.140 801 M CA 0.000 55.304 55.300 0.008 0.000 0.988 801 M CB 0.000 32.605 32.600 0.009 0.000 1.302 802 D N 3.542 123.950 120.400 0.014 0.000 2.316 802 D HA 0.257 4.895 4.640 -0.003 0.000 0.245 802 D C -0.786 175.534 176.300 0.033 0.000 1.171 802 D CA -0.032 53.981 54.000 0.023 0.000 0.856 802 D CB 0.848 41.661 40.800 0.022 0.000 1.090 802 D HN 0.672 nan 8.370 nan 0.000 0.476 803 K N 2.982 123.406 120.400 0.039 0.000 2.805 803 K HA 0.268 4.586 4.320 -0.003 0.000 0.227 803 K C 0.024 176.663 176.600 0.065 0.000 1.207 803 K CA -0.512 55.804 56.287 0.049 0.000 1.153 803 K CB 0.793 33.319 32.500 0.043 0.000 1.688 803 K HN 0.142 nan 8.250 nan 0.000 0.467 804 E N 0.390 120.635 120.200 0.076 0.000 2.603 804 E HA 0.011 4.359 4.350 -0.003 0.000 0.218 804 E C -0.531 176.138 176.600 0.115 0.000 0.878 804 E CA -0.099 56.362 56.400 0.101 0.000 1.348 804 E CB 0.355 30.114 29.700 0.098 0.000 1.318 804 E HN 0.477 nan 8.360 nan 0.000 0.673 805 N N 2.335 121.094 118.700 0.097 0.000 2.454 805 N HA -0.021 4.717 4.740 -0.003 0.000 0.254 805 N C -0.625 174.960 175.510 0.126 0.000 1.228 805 N CA 0.796 53.911 53.050 0.107 0.000 0.900 805 N CB 0.459 39.001 38.487 0.092 0.000 1.089 805 N HN -0.149 nan 8.380 nan 0.000 0.449 806 K N 1.973 122.444 120.400 0.118 0.000 2.435 806 K HA 0.396 4.714 4.320 -0.003 0.000 0.251 806 K C -0.700 175.924 176.600 0.041 0.000 0.954 806 K CA -0.864 55.481 56.287 0.097 0.000 0.820 806 K CB 2.015 34.588 32.500 0.123 0.000 1.292 806 K HN 0.398 nan 8.250 nan 0.000 0.436 807 K N 1.210 121.585 120.400 -0.041 0.000 2.110 807 K HA 0.423 4.742 4.320 -0.003 0.000 0.263 807 K C -1.061 175.405 176.600 -0.224 0.000 0.975 807 K CA -0.821 55.319 56.287 -0.244 0.000 0.895 807 K CB 0.848 33.215 32.500 -0.220 0.000 1.060 807 K HN 0.155 nan 8.250 nan 0.000 0.448 808 L N 3.909 124.944 121.223 -0.314 0.000 2.319 808 L HA 0.425 4.764 4.340 -0.003 0.000 0.281 808 L C -1.212 175.547 176.870 -0.184 0.000 1.005 808 L CA -0.170 54.488 54.840 -0.303 0.000 0.828 808 L CB 1.156 42.874 42.059 -0.568 0.000 1.227 808 L HN 0.426 nan 8.230 nan 0.000 0.415 809 L N 2.965 124.173 121.223 -0.025 0.000 2.329 809 L HA 0.456 4.795 4.340 -0.003 0.000 0.279 809 L C 0.015 177.000 176.870 0.190 0.000 1.014 809 L CA -0.804 54.077 54.840 0.068 0.000 0.814 809 L CB 1.800 43.870 42.059 0.017 0.000 1.257 809 L HN 0.587 nan 8.230 nan 0.000 0.424 810 C N 2.719 122.170 119.300 0.251 0.000 2.523 810 C HA -0.026 4.432 4.460 -0.003 0.000 0.406 810 C C 2.076 177.103 174.990 0.062 0.000 1.449 810 C CA -0.062 59.103 59.018 0.245 0.000 1.588 810 C CB -0.226 27.872 27.740 0.597 0.000 2.514 810 C HN 0.954 nan 8.230 nan 0.000 0.606 811 R N 2.894 123.344 120.500 -0.083 0.000 2.096 811 R HA -0.101 4.237 4.340 -0.003 0.000 0.235 811 R C 2.306 178.471 176.300 -0.225 0.000 1.127 811 R CA 2.043 58.048 56.100 -0.158 0.000 0.968 811 R CB -0.130 30.065 30.300 -0.176 0.000 0.861 811 R HN 0.870 nan 8.270 nan 0.000 0.440 812 K N -0.612 119.561 120.400 -0.379 0.000 2.116 812 K HA -0.093 4.226 4.320 -0.003 0.000 0.203 812 K C 1.613 178.146 176.600 -0.111 0.000 1.052 812 K CA 1.463 57.554 56.287 -0.328 0.000 0.952 812 K CB 0.141 32.341 32.500 -0.501 0.000 0.729 812 K HN 0.466 nan 8.250 nan 0.000 0.446 813 C N -0.611 118.681 119.300 -0.014 0.000 3.392 813 C HA 0.425 4.884 4.460 -0.003 0.000 0.301 813 C C 0.172 175.190 174.990 0.048 0.000 1.354 813 C CA -0.496 58.538 59.018 0.027 0.000 1.732 813 C CB 0.597 28.375 27.740 0.062 0.000 2.269 813 C HN 0.373 nan 8.230 nan 0.000 0.673 814 K N 0.131 120.566 120.400 0.058 0.000 3.500 814 K HA -0.168 4.150 4.320 -0.003 0.000 0.313 814 K C 0.431 177.084 176.600 0.088 0.000 1.338 814 K CA 1.284 57.603 56.287 0.054 0.000 0.963 814 K CB -2.619 29.893 32.500 0.020 0.000 1.267 814 K HN 1.048 nan 8.250 nan 0.000 0.448 815 A N 1.041 123.948 122.820 0.144 0.000 2.386 815 A HA 0.395 4.714 4.320 -0.003 0.000 0.248 815 A C 0.511 178.201 177.584 0.176 0.000 1.082 815 A CA -0.348 51.785 52.037 0.161 0.000 0.789 815 A CB 0.303 19.424 19.000 0.202 0.000 1.025 815 A HN 0.287 nan 8.150 nan 0.000 0.490 816 L N 2.109 123.407 121.223 0.125 0.000 2.513 816 L HA 0.362 4.701 4.340 -0.003 0.000 0.272 816 L C 1.045 178.007 176.870 0.153 0.000 1.187 816 L CA 1.177 56.057 54.840 0.067 0.000 0.895 816 L CB 0.597 42.673 42.059 0.028 0.000 1.147 816 L HN 0.798 nan 8.230 nan 0.000 0.483 817 A N 4.720 127.582 122.820 0.071 0.000 1.909 817 A HA 0.398 4.716 4.320 -0.003 0.000 0.210 817 A C 0.691 178.394 177.584 0.198 0.000 1.273 817 A CA 0.799 52.935 52.037 0.166 0.000 0.654 817 A CB -0.328 18.553 19.000 -0.199 0.000 0.945 817 A HN 1.033 nan 8.150 nan 0.000 0.471 818 C N -4.965 114.250 119.300 -0.143 0.000 3.167 818 C HA 0.680 5.139 4.460 -0.003 0.000 0.348 818 C C -1.611 173.125 174.990 -0.423 0.000 1.394 818 C CA -1.631 57.287 59.018 -0.166 0.000 1.204 818 C CB -0.343 27.248 27.740 -0.247 0.000 1.467 818 C HN 0.431 nan 8.230 nan 0.000 0.446 819 Y N 0.679 120.929 120.300 -0.084 0.000 2.420 819 Y HA 0.521 5.071 4.550 -0.000 0.000 0.334 819 Y C 1.982 177.811 175.900 -0.118 0.000 1.094 819 Y CA 0.309 58.362 58.100 -0.078 0.000 1.126 819 Y CB 1.761 40.204 38.460 -0.029 0.000 1.217 819 Y HN 0.894 nan 8.280 nan 0.000 0.462 820 T N -2.323 112.232 114.554 0.002 0.000 2.977 820 T HA -0.161 4.188 4.350 -0.003 0.000 0.271 820 T C 1.800 176.518 174.700 0.030 0.000 1.105 820 T CA 1.057 63.083 62.100 -0.124 0.000 1.116 820 T CB -0.295 68.373 68.868 -0.332 0.000 0.878 820 T HN 0.707 nan 8.240 nan 0.000 0.509 821 A N 2.146 125.018 122.820 0.085 0.000 2.014 821 A HA -0.020 4.298 4.320 -0.003 0.000 0.218 821 A C 1.938 179.551 177.584 0.049 0.000 1.163 821 A CA 1.159 53.239 52.037 0.072 0.000 0.652 821 A CB -0.283 18.744 19.000 0.046 0.000 0.808 821 A HN 0.489 nan 8.150 nan 0.000 0.449 822 D N -0.342 120.085 120.400 0.045 0.000 2.339 822 D HA 0.149 4.788 4.640 -0.003 0.000 0.217 822 D C 0.008 176.290 176.300 -0.029 0.000 1.050 822 D CA 0.191 54.197 54.000 0.011 0.000 0.856 822 D CB 0.291 41.106 40.800 0.026 0.000 0.922 822 D HN 0.177 nan 8.370 nan 0.000 0.518 823 V N 2.223 122.132 119.914 -0.009 0.000 2.498 823 V HA 0.251 4.369 4.120 -0.003 0.000 0.279 823 V C 0.512 176.617 176.094 0.019 0.000 1.048 823 V CA -0.403 61.894 62.300 -0.006 0.000 0.967 823 V CB 1.353 33.217 31.823 0.068 0.000 0.988 823 V HN -0.065 nan 8.190 nan 0.000 0.473 824 R N 3.165 123.646 120.500 -0.031 0.000 2.599 824 R HA 0.624 4.962 4.340 -0.003 0.000 0.295 824 R C -1.231 174.959 176.300 -0.183 0.000 0.963 824 R CA -0.756 55.318 56.100 -0.044 0.000 0.883 824 R CB 2.104 32.441 30.300 0.062 0.000 1.171 824 R HN 0.476 nan 8.270 nan 0.000 0.450 825 V N 4.634 124.369 119.914 -0.298 0.000 2.394 825 V HA 0.452 4.571 4.120 -0.003 0.000 0.282 825 V C 0.592 176.481 176.094 -0.343 0.000 1.031 825 V CA -0.616 61.330 62.300 -0.591 0.000 0.881 825 V CB 1.460 32.821 31.823 -0.770 0.000 0.982 825 V HN 0.544 nan 8.190 nan 0.000 0.451 826 I N 4.016 124.359 120.570 -0.379 0.000 2.339 826 I HA 0.358 4.527 4.170 -0.003 0.000 0.290 826 I C 0.646 176.616 176.117 -0.245 0.000 0.994 826 I CA -0.253 60.872 61.300 -0.290 0.000 1.191 826 I CB 0.938 38.681 38.000 -0.428 0.000 1.343 826 I HN 0.800 nan 8.210 nan 0.000 0.458 827 E N 4.362 124.456 120.200 -0.177 0.000 2.637 827 E HA -0.261 4.088 4.350 -0.003 0.000 0.265 827 E C -0.004 176.481 176.600 -0.191 0.000 1.073 827 E CA 0.706 57.017 56.400 -0.149 0.000 0.778 827 E CB -1.270 28.352 29.700 -0.131 0.000 1.362 827 E HN 0.843 nan 8.360 nan 0.000 0.413 828 E N -2.447 117.610 120.200 -0.237 0.000 3.170 828 E HA -0.307 4.041 4.350 -0.003 0.000 0.284 828 E C 0.540 176.982 176.600 -0.264 0.000 0.967 828 E CA 0.977 57.234 56.400 -0.240 0.000 0.919 828 E CB -1.296 28.317 29.700 -0.144 0.000 1.469 828 E HN 0.364 nan 8.360 nan 0.000 0.444 829 S N -1.816 113.649 115.700 -0.391 0.000 2.784 829 S HA 0.068 4.537 4.470 -0.003 0.000 0.266 829 S C -0.109 174.193 174.600 -0.497 0.000 1.079 829 S CA -0.302 57.651 58.200 -0.411 0.000 0.989 829 S CB 0.518 63.398 63.200 -0.533 0.000 0.926 829 S HN 0.265 nan 8.310 nan 0.000 0.497 830 H N 0.420 119.353 119.070 -0.228 0.000 2.457 830 H HA 0.447 4.999 4.556 -0.007 0.000 0.335 830 H C -1.435 173.588 175.328 -0.508 0.000 1.115 830 H CA -0.150 55.801 56.048 -0.161 0.000 1.219 830 H CB 0.567 30.354 29.762 0.041 0.000 1.471 830 H HN 0.207 nan 8.280 nan 0.000 0.491 831 Y N 0.504 120.588 120.300 -0.360 0.000 2.352 831 Y HA 0.333 4.883 4.550 0.001 0.000 0.339 831 Y C 0.966 176.691 175.900 -0.293 0.000 0.992 831 Y CA -0.472 57.325 58.100 -0.505 0.000 1.100 831 Y CB 2.097 39.853 38.460 -1.173 0.000 1.192 831 Y HN 0.506 nan 8.280 nan 0.000 0.458 832 T N 1.964 116.430 114.554 -0.146 0.000 2.907 832 T HA 0.802 5.151 4.350 -0.003 0.000 0.290 832 T C -1.504 173.108 174.700 -0.147 0.000 1.066 832 T CA -0.577 61.443 62.100 -0.134 0.000 1.012 832 T CB 1.085 69.878 68.868 -0.124 0.000 1.184 832 T HN 0.336 nan 8.240 nan 0.000 0.522 833 V N 3.413 123.213 119.914 -0.190 0.000 2.604 833 V HA 0.539 4.657 4.120 -0.003 0.000 0.305 833 V C -0.341 175.727 176.094 -0.044 0.000 1.043 833 V CA -0.875 61.265 62.300 -0.267 0.000 0.888 833 V CB 1.679 32.978 31.823 -0.873 0.000 0.995 833 V HN 0.737 nan 8.190 nan 0.000 0.429 834 L N 3.863 125.080 121.223 -0.009 0.000 2.325 834 L HA 0.900 5.238 4.340 -0.003 0.000 0.279 834 L C 0.729 177.670 176.870 0.118 0.000 1.054 834 L CA 0.057 54.933 54.840 0.059 0.000 0.804 834 L CB 1.390 43.456 42.059 0.011 0.000 1.200 834 L HN 0.977 nan 8.230 nan 0.000 0.436 835 G N 1.998 110.887 108.800 0.148 0.000 2.570 835 G HA2 -0.148 3.810 3.960 -0.003 0.000 0.686 835 G HA3 -0.148 3.810 3.960 -0.003 0.000 0.686 835 G C -0.256 174.780 174.900 0.227 0.000 1.257 835 G CA -0.481 44.719 45.100 0.166 0.000 0.846 835 G HN 0.660 nan 8.290 nan 0.000 0.627 836 D N 0.186 120.689 120.400 0.172 0.000 2.213 836 D HA 0.086 4.724 4.640 -0.003 0.000 0.205 836 D C 2.721 179.122 176.300 0.168 0.000 0.961 836 D CA 1.345 55.438 54.000 0.155 0.000 0.853 836 D CB -0.250 40.609 40.800 0.098 0.000 0.967 836 D HN 0.833 nan 8.370 nan 0.000 0.496 837 A N 1.122 124.053 122.820 0.185 0.000 1.927 837 A HA -0.234 4.085 4.320 -0.003 0.000 0.220 837 A C 1.993 179.743 177.584 0.277 0.000 1.185 837 A CA 1.221 53.377 52.037 0.199 0.000 0.639 837 A CB -0.989 18.136 19.000 0.208 0.000 0.820 837 A HN 0.253 nan 8.150 nan 0.000 0.451 838 F N 0.515 120.590 119.950 0.209 0.000 2.293 838 F HA 0.015 4.538 4.527 -0.006 0.000 0.297 838 F C 1.946 177.996 175.800 0.417 0.000 1.089 838 F CA 1.496 59.682 58.000 0.311 0.000 1.377 838 F CB -0.150 39.029 39.000 0.299 0.000 1.051 838 F HN 0.138 nan 8.300 nan 0.000 0.511 839 K N -0.073 120.458 120.400 0.220 0.000 2.280 839 K HA -0.139 4.179 4.320 -0.003 0.000 0.202 839 K C 1.561 177.902 176.600 -0.432 0.000 1.047 839 K CA 1.068 57.267 56.287 -0.146 0.000 0.942 839 K CB -0.141 32.359 32.500 0.001 0.000 0.739 839 K HN 0.239 nan 8.250 nan 0.000 0.457 840 E N -0.118 119.981 120.200 -0.168 0.000 2.435 840 E HA -0.043 4.305 4.350 -0.003 0.000 0.195 840 E C 1.397 177.919 176.600 -0.131 0.000 1.029 840 E CA 0.488 56.800 56.400 -0.146 0.000 0.865 840 E CB 0.083 29.765 29.700 -0.031 0.000 0.833 840 E HN 0.290 nan 8.360 nan 0.000 0.510 841 C N 0.650 119.894 119.300 -0.093 0.000 2.618 841 C HA 0.163 4.621 4.460 -0.003 0.000 0.264 841 C C 0.785 175.773 174.990 -0.004 0.000 1.334 841 C CA -0.435 58.617 59.018 0.055 0.000 1.731 841 C CB -1.415 26.501 27.740 0.293 0.000 1.852 841 C HN 0.249 nan 8.230 nan 0.000 0.566 842 F N -0.373 119.433 119.950 -0.240 0.000 2.650 842 F HA 0.848 5.375 4.527 0.001 0.000 0.320 842 F C -0.680 175.041 175.800 -0.132 0.000 1.091 842 F CA -1.470 56.367 58.000 -0.272 0.000 0.962 842 F CB 0.750 39.628 39.000 -0.204 0.000 1.363 842 F HN -0.151 nan 8.300 nan 0.000 0.482 843 V N -0.843 119.126 119.914 0.092 0.000 3.141 843 V HA 0.971 5.089 4.120 -0.003 0.000 0.312 843 V C -0.772 175.501 176.094 0.299 0.000 1.157 843 V CA -0.422 61.915 62.300 0.062 0.000 1.041 843 V CB 1.093 32.912 31.823 -0.008 0.000 1.071 843 V HN 1.476 nan 8.190 nan 0.000 0.441 844 S N 0.935 116.771 115.700 0.227 0.000 2.607 844 S HA 0.943 5.412 4.470 -0.003 0.000 0.273 844 S C -0.890 173.837 174.600 0.213 0.000 1.148 844 S CA -1.005 57.379 58.200 0.306 0.000 0.833 844 S CB 2.379 65.741 63.200 0.270 0.000 1.130 844 S HN 1.540 nan 8.310 nan 0.000 0.470 845 R N -0.754 119.907 120.500 0.269 0.000 2.680 845 R HA 0.632 4.970 4.340 -0.003 0.000 0.269 845 R C -3.330 173.076 176.300 0.176 0.000 1.026 845 R CA -1.963 54.237 56.100 0.167 0.000 0.889 845 R CB 0.826 31.187 30.300 0.102 0.000 1.241 845 R HN 0.469 nan 8.270 nan 0.000 0.463 846 P HA -0.161 nan 4.420 nan 0.000 0.264 846 P C -0.797 176.597 177.300 0.158 0.000 1.173 846 P CA 0.423 63.604 63.100 0.134 0.000 0.761 846 P CB 0.431 32.187 31.700 0.093 0.000 0.794 847 H N 4.821 123.950 119.070 0.099 0.000 2.562 847 H HA 0.138 4.689 4.556 -0.007 0.000 0.352 847 H C -1.231 174.147 175.328 0.083 0.000 1.125 847 H CA -1.490 54.617 56.048 0.097 0.000 1.379 847 H CB 1.092 30.912 29.762 0.096 0.000 1.464 847 H HN 0.335 nan 8.280 nan 0.000 0.563 848 P HA -0.043 nan 4.420 nan 0.000 0.212 848 P C -0.485 176.958 177.300 0.239 0.000 1.179 848 P CA 0.987 64.175 63.100 0.147 0.000 0.898 848 P CB 0.470 32.194 31.700 0.041 0.000 0.775 849 K N 0.692 121.300 120.400 0.346 0.000 2.356 849 K HA 0.482 4.800 4.320 -0.003 0.000 0.243 849 K C -2.555 174.151 176.600 0.176 0.000 1.072 849 K CA -1.567 54.854 56.287 0.223 0.000 1.014 849 K CB 1.418 34.015 32.500 0.161 0.000 1.523 849 K HN 0.173 nan 8.250 nan 0.000 0.455 850 P HA 0.472 nan 4.420 nan 0.000 0.349 850 P C -0.826 176.503 177.300 0.048 0.000 0.952 850 P CA -0.292 62.766 63.100 -0.070 0.000 0.698 850 P CB 1.803 33.377 31.700 -0.210 0.000 1.366 851 K N -2.411 118.010 120.400 0.036 0.000 6.405 851 K HA -0.122 4.196 4.320 -0.003 0.000 0.193 851 K C 0.355 176.936 176.600 -0.032 0.000 1.477 851 K CA 0.901 57.199 56.287 0.018 0.000 0.758 851 K CB -2.078 30.439 32.500 0.028 0.000 0.576 851 K HN 0.435 nan 8.250 nan 0.000 0.536 852 Q N 1.557 121.356 119.800 -0.001 0.000 2.271 852 Q HA 0.373 4.711 4.340 -0.003 0.000 0.273 852 Q C -0.916 175.155 176.000 0.118 0.000 1.051 852 Q CA 0.999 56.778 55.803 -0.039 0.000 0.901 852 Q CB -0.318 28.421 28.738 0.001 0.000 1.174 852 Q HN 0.381 nan 8.270 nan 0.000 0.385 853 F N -0.526 119.444 119.950 0.033 0.000 2.708 853 F HA 0.437 4.968 4.527 0.008 0.000 0.309 853 F C 0.345 176.144 175.800 -0.002 0.000 1.120 853 F CA -0.907 57.106 58.000 0.022 0.000 0.978 853 F CB 0.246 39.264 39.000 0.031 0.000 1.283 853 F HN 0.510 nan 8.300 nan 0.000 0.439 854 S N 0.597 116.402 115.700 0.175 0.000 3.938 854 S HA -0.266 4.202 4.470 -0.003 0.000 0.624 854 S C 0.707 175.214 174.600 -0.154 0.000 2.186 854 S CA 1.309 59.508 58.200 -0.002 0.000 4.144 854 S CB -1.705 61.475 63.200 -0.033 0.000 0.230 854 S HN 1.038 nan 8.310 nan 0.000 0.755 855 S N 1.095 116.577 115.700 -0.363 0.000 2.601 855 S HA 0.483 4.952 4.470 -0.003 0.000 0.244 855 S C -0.535 173.923 174.600 -0.237 0.000 1.001 855 S CA -0.183 57.865 58.200 -0.252 0.000 0.984 855 S CB -0.136 62.989 63.200 -0.126 0.000 0.842 855 S HN 0.345 nan 8.310 nan 0.000 0.474 856 F N 1.967 121.759 119.950 -0.264 0.000 2.497 856 F HA 0.542 5.067 4.527 -0.004 0.000 0.331 856 F C 0.572 176.077 175.800 -0.491 0.000 1.060 856 F CA -2.056 55.699 58.000 -0.409 0.000 0.989 856 F CB 0.841 39.422 39.000 -0.698 0.000 1.245 856 F HN -0.042 nan 8.300 nan 0.000 0.486 857 E N 1.595 121.735 120.200 -0.100 0.000 2.873 857 E HA 0.112 4.460 4.350 -0.003 0.000 0.232 857 E C -0.719 175.809 176.600 -0.120 0.000 1.123 857 E CA -0.520 55.803 56.400 -0.128 0.000 0.809 857 E CB 0.573 30.258 29.700 -0.025 0.000 1.366 857 E HN 0.501 nan 8.360 nan 0.000 0.400 858 K N 3.351 123.630 120.400 -0.202 0.000 2.366 858 K HA -0.061 4.257 4.320 -0.003 0.000 0.272 858 K C 0.443 177.048 176.600 0.008 0.000 1.151 858 K CA 0.555 56.797 56.287 -0.075 0.000 1.173 858 K CB 0.322 32.826 32.500 0.008 0.000 0.853 858 K HN 0.498 nan 8.250 nan 0.000 0.473 859 R N 2.105 122.643 120.500 0.063 0.000 2.397 859 R HA 0.206 4.544 4.340 -0.003 0.000 0.241 859 R C -0.469 175.920 176.300 0.148 0.000 0.914 859 R CA 0.178 56.339 56.100 0.101 0.000 1.071 859 R CB 0.907 31.267 30.300 0.100 0.000 1.116 859 R HN 0.621 nan 8.270 nan 0.000 0.524 860 A N 0.689 123.629 122.820 0.200 0.000 2.574 860 A HA 0.300 4.619 4.320 -0.003 0.000 0.298 860 A C -1.886 175.846 177.584 0.246 0.000 0.987 860 A CA -0.958 51.219 52.037 0.233 0.000 0.678 860 A CB 0.824 19.938 19.000 0.189 0.000 1.296 860 A HN -0.003 nan 8.150 nan 0.000 0.420 861 K N 1.000 121.512 120.400 0.186 0.000 2.156 861 K HA 0.740 5.058 4.320 -0.003 0.000 0.271 861 K C -0.290 176.204 176.600 -0.177 0.000 0.995 861 K CA -0.377 55.887 56.287 -0.039 0.000 0.890 861 K CB 0.593 32.971 32.500 -0.203 0.000 1.073 861 K HN 0.962 nan 8.250 nan 0.000 0.454 862 I N 0.292 120.660 120.570 -0.336 0.000 2.607 862 I HA 0.657 4.825 4.170 -0.003 0.000 0.305 862 I C -1.054 174.706 176.117 -0.595 0.000 0.995 862 I CA -0.841 60.350 61.300 -0.181 0.000 1.148 862 I CB 1.136 39.149 38.000 0.022 0.000 1.323 862 I HN 0.349 nan 8.210 nan 0.000 0.461 863 F N 2.918 122.832 119.950 -0.060 0.000 2.650 863 F HA 0.460 4.985 4.527 -0.003 0.000 0.320 863 F C 0.004 175.382 175.800 -0.702 0.000 1.091 863 F CA -1.176 56.625 58.000 -0.332 0.000 0.962 863 F CB 0.950 39.821 39.000 -0.215 0.000 1.363 863 F HN 0.667 nan 8.300 nan 0.000 0.482 864 C N 1.973 120.702 119.300 -0.952 0.000 2.633 864 C HA 0.472 4.930 4.460 -0.003 0.000 0.415 864 C C 1.695 176.429 174.990 -0.426 0.000 1.393 864 C CA 0.143 58.467 59.018 -1.158 0.000 1.700 864 C CB -0.828 26.541 27.740 -0.619 0.000 2.541 864 C HN 0.940 nan 8.230 nan 0.000 0.603 865 A N 5.995 128.619 122.820 -0.327 0.000 2.076 865 A HA -0.052 4.266 4.320 -0.003 0.000 0.220 865 A C 1.502 179.028 177.584 -0.098 0.000 1.160 865 A CA 0.881 52.824 52.037 -0.157 0.000 0.653 865 A CB -0.345 18.581 19.000 -0.123 0.000 0.801 865 A HN 0.920 nan 8.150 nan 0.000 0.455 866 R N 0.601 121.059 120.500 -0.071 0.000 2.446 866 R HA 0.059 4.397 4.340 -0.003 0.000 0.325 866 R C 0.660 176.932 176.300 -0.047 0.000 0.997 866 R CA 0.055 56.137 56.100 -0.031 0.000 1.010 866 R CB 0.191 30.497 30.300 0.010 0.000 0.946 866 R HN 0.617 nan 8.270 nan 0.000 0.422 867 Q N 1.608 121.380 119.800 -0.047 0.000 2.368 867 Q HA -0.223 4.116 4.340 -0.003 0.000 0.210 867 Q C 0.844 176.816 176.000 -0.047 0.000 0.982 867 Q CA 1.715 57.484 55.803 -0.055 0.000 0.884 867 Q CB -0.151 28.558 28.738 -0.048 0.000 0.933 867 Q HN 0.709 nan 8.270 nan 0.000 0.460 868 N N -1.599 117.083 118.700 -0.031 0.000 2.251 868 N HA 0.102 4.840 4.740 -0.003 0.000 0.217 868 N C 0.836 176.336 175.510 -0.018 0.000 1.124 868 N CA -0.113 52.922 53.050 -0.024 0.000 0.843 868 N CB 0.529 39.007 38.487 -0.016 0.000 1.024 868 N HN 0.089 nan 8.380 nan 0.000 0.501 869 C N -0.789 118.500 119.300 -0.019 0.000 3.066 869 C HA 0.324 4.782 4.460 -0.003 0.000 0.277 869 C C 0.591 175.584 174.990 0.005 0.000 2.279 869 C CA 0.568 59.587 59.018 0.001 0.000 1.720 869 C CB -0.162 27.593 27.740 0.024 0.000 1.478 869 C HN 0.429 nan 8.230 nan 0.000 0.723 870 S N 1.208 116.893 115.700 -0.026 0.000 3.561 870 S HA -0.221 4.247 4.470 -0.003 0.000 0.318 870 S C 0.008 174.676 174.600 0.112 0.000 1.181 870 S CA 0.956 59.133 58.200 -0.038 0.000 0.916 870 S CB -2.374 60.749 63.200 -0.129 0.000 0.966 870 S HN 0.899 nan 8.310 nan 0.000 0.550 871 H N 1.563 120.624 119.070 -0.015 0.000 2.897 871 H HA 0.075 4.624 4.556 -0.010 0.000 0.347 871 H C 0.358 175.732 175.328 0.076 0.000 1.068 871 H CA 0.009 56.095 56.048 0.064 0.000 1.426 871 H CB 0.459 30.297 29.762 0.127 0.000 1.410 871 H HN 0.254 nan 8.280 nan 0.000 0.597 872 D N 3.719 123.983 120.400 -0.226 0.000 2.401 872 D HA -0.100 4.538 4.640 -0.003 0.000 0.254 872 D C -0.147 176.004 176.300 -0.249 0.000 1.192 872 D CA 0.035 53.847 54.000 -0.314 0.000 0.885 872 D CB 0.189 40.837 40.800 -0.254 0.000 1.147 872 D HN 0.506 nan 8.370 nan 0.000 0.478 873 W N 3.149 124.221 121.300 -0.380 0.000 2.901 873 W HA 0.358 5.011 4.660 -0.012 0.000 0.281 873 W C 1.172 177.640 176.519 -0.084 0.000 1.167 873 W CA 0.351 57.576 57.345 -0.201 0.000 1.506 873 W CB 0.154 29.654 29.460 0.068 0.000 0.985 873 W HN 0.631 nan 8.180 nan 0.000 0.590 874 G N 0.393 109.211 108.800 0.031 0.000 2.534 874 G HA2 0.261 4.220 3.960 -0.003 0.000 0.142 874 G HA3 0.261 4.220 3.960 -0.003 0.000 0.142 874 G C -1.241 173.641 174.900 -0.030 0.000 1.178 874 G CA -0.197 44.922 45.100 0.032 0.000 1.037 874 G HN 0.115 nan 8.290 nan 0.000 0.474 875 I N -2.880 117.693 120.570 0.005 0.000 3.191 875 I HA 0.777 4.946 4.170 -0.003 0.000 0.313 875 I C -1.137 174.977 176.117 -0.006 0.000 1.193 875 I CA -1.181 60.139 61.300 0.034 0.000 0.968 875 I CB 2.568 40.612 38.000 0.073 0.000 1.262 875 I HN 0.621 nan 8.210 nan 0.000 0.456 876 H N 2.314 121.385 119.070 0.001 0.000 2.489 876 H HA 0.770 5.324 4.556 -0.003 0.000 0.343 876 H C -1.387 173.909 175.328 -0.053 0.000 1.086 876 H CA -0.372 55.674 56.048 -0.002 0.000 1.198 876 H CB 2.253 32.073 29.762 0.097 0.000 1.490 876 H HN 0.690 nan 8.280 nan 0.000 0.504 877 V N 2.052 121.898 119.914 -0.113 0.000 3.102 877 V HA 0.509 4.627 4.120 -0.003 0.000 0.312 877 V C -0.690 175.433 176.094 0.047 0.000 1.135 877 V CA -1.151 61.083 62.300 -0.109 0.000 1.022 877 V CB 2.172 33.701 31.823 -0.490 0.000 1.056 877 V HN 0.584 nan 8.190 nan 0.000 0.436 878 K N 2.511 122.967 120.400 0.095 0.000 2.264 878 K HA 0.476 4.794 4.320 -0.003 0.000 0.277 878 K C -1.564 175.195 176.600 0.265 0.000 1.067 878 K CA -0.333 56.051 56.287 0.161 0.000 0.900 878 K CB 0.498 33.059 32.500 0.102 0.000 1.124 878 K HN 0.863 nan 8.250 nan 0.000 0.469 879 Y N 5.725 126.128 120.300 0.172 0.000 2.345 879 Y HA 0.318 4.868 4.550 0.001 0.000 0.331 879 Y C 0.149 176.166 175.900 0.196 0.000 0.959 879 Y CA -0.560 57.680 58.100 0.234 0.000 1.204 879 Y CB 0.498 39.143 38.460 0.308 0.000 1.135 879 Y HN 0.910 nan 8.280 nan 0.000 0.477 880 K N 0.848 121.116 120.400 -0.220 0.000 1.751 880 K HA -0.303 4.016 4.320 -0.003 0.000 0.134 880 K C 0.933 177.429 176.600 -0.174 0.000 1.167 880 K CA 2.462 58.583 56.287 -0.276 0.000 0.330 880 K CB -1.516 30.730 32.500 -0.422 0.000 0.663 880 K HN 0.738 nan 8.250 nan 0.000 0.817 881 T N -0.474 113.884 114.554 -0.326 0.000 3.086 881 T HA 0.323 4.672 4.350 -0.003 0.000 0.250 881 T C 0.519 174.954 174.700 -0.441 0.000 1.074 881 T CA -0.136 61.713 62.100 -0.419 0.000 0.988 881 T CB -0.195 68.329 68.868 -0.573 0.000 0.988 881 T HN 0.230 nan 8.240 nan 0.000 0.530 882 F N 1.419 121.417 119.950 0.081 0.000 2.450 882 F HA 0.642 5.167 4.527 -0.003 0.000 0.328 882 F C 0.592 176.491 175.800 0.164 0.000 1.068 882 F CA -1.342 56.747 58.000 0.149 0.000 1.007 882 F CB 1.084 40.228 39.000 0.240 0.000 1.251 882 F HN -0.062 nan 8.300 nan 0.000 0.492 883 E N 2.791 123.238 120.200 0.411 0.000 2.220 883 E HA 0.481 4.830 4.350 -0.003 0.000 0.256 883 E C -1.076 175.757 176.600 0.389 0.000 0.881 883 E CA -0.340 56.285 56.400 0.376 0.000 0.766 883 E CB 2.172 32.078 29.700 0.343 0.000 1.187 883 E HN 0.567 nan 8.360 nan 0.000 0.419 884 I N -0.540 120.081 120.570 0.085 0.000 3.042 884 I HA 0.700 4.869 4.170 -0.003 0.000 0.310 884 I C -2.835 172.811 176.117 -0.786 0.000 1.117 884 I CA -2.952 58.233 61.300 -0.191 0.000 1.003 884 I CB 2.688 40.656 38.000 -0.054 0.000 1.228 884 I HN 0.119 nan 8.210 nan 0.000 0.443 885 P HA 0.345 nan 4.420 nan 0.000 0.290 885 P C -1.076 176.053 177.300 -0.286 0.000 1.275 885 P CA -0.470 62.347 63.100 -0.472 0.000 0.841 885 P CB 2.306 33.864 31.700 -0.237 0.000 1.042 886 V N 4.258 124.033 119.914 -0.232 0.000 2.483 886 V HA 0.384 4.502 4.120 -0.003 0.000 0.297 886 V C 0.522 176.635 176.094 0.031 0.000 1.027 886 V CA -0.684 61.527 62.300 -0.149 0.000 0.855 886 V CB 1.379 33.032 31.823 -0.284 0.000 0.995 886 V HN 0.450 nan 8.190 nan 0.000 0.424 887 I N 2.137 122.798 120.570 0.152 0.000 2.607 887 I HA 0.734 4.902 4.170 -0.003 0.000 0.305 887 I C -0.190 176.252 176.117 0.543 0.000 0.995 887 I CA -0.874 60.625 61.300 0.330 0.000 1.148 887 I CB 1.857 40.046 38.000 0.316 0.000 1.323 887 I HN 0.682 nan 8.210 nan 0.000 0.461 888 K N 3.726 124.396 120.400 0.450 0.000 2.293 888 K HA 0.362 4.680 4.320 -0.003 0.000 0.267 888 K C 0.186 176.831 176.600 0.076 0.000 1.010 888 K CA -0.696 55.785 56.287 0.323 0.000 0.875 888 K CB 2.428 35.015 32.500 0.145 0.000 1.106 888 K HN 0.662 nan 8.250 nan 0.000 0.450 889 I N 2.511 122.749 120.570 -0.553 0.000 2.623 889 I HA -0.241 3.928 4.170 -0.003 0.000 0.261 889 I C 1.980 177.902 176.117 -0.326 0.000 1.204 889 I CA 1.450 62.277 61.300 -0.787 0.000 1.444 889 I CB -0.395 36.577 38.000 -1.714 0.000 1.094 889 I HN 0.942 nan 8.210 nan 0.000 0.451 890 E N -0.454 119.590 120.200 -0.259 0.000 2.333 890 E HA -0.154 4.195 4.350 -0.003 0.000 0.198 890 E C 1.667 178.166 176.600 -0.169 0.000 1.007 890 E CA 1.050 57.346 56.400 -0.173 0.000 0.845 890 E CB 0.057 29.687 29.700 -0.117 0.000 0.766 890 E HN 0.489 nan 8.360 nan 0.000 0.507 891 S N -0.428 115.097 115.700 -0.291 0.000 2.556 891 S HA 0.171 4.640 4.470 -0.003 0.000 0.216 891 S C -0.476 173.607 174.600 -0.862 0.000 0.970 891 S CA -0.109 57.791 58.200 -0.499 0.000 0.912 891 S CB 0.127 62.857 63.200 -0.783 0.000 0.790 891 S HN 0.108 nan 8.310 nan 0.000 0.504 892 F N -0.116 119.725 119.950 -0.181 0.000 2.631 892 F HA 0.580 5.110 4.527 0.005 0.000 0.328 892 F C -0.204 175.459 175.800 -0.227 0.000 1.067 892 F CA -1.247 56.616 58.000 -0.229 0.000 0.969 892 F CB 0.946 39.749 39.000 -0.329 0.000 1.332 892 F HN -0.359 nan 8.300 nan 0.000 0.490 893 V N 2.447 122.362 119.914 0.001 0.000 2.398 893 V HA 0.414 4.532 4.120 -0.003 0.000 0.286 893 V C -0.541 175.474 176.094 -0.132 0.000 1.026 893 V CA -0.837 61.404 62.300 -0.099 0.000 0.868 893 V CB 1.531 33.306 31.823 -0.080 0.000 0.982 893 V HN 0.493 nan 8.190 nan 0.000 0.443 894 V N 4.836 124.618 119.914 -0.221 0.000 2.406 894 V HA 0.358 4.477 4.120 -0.003 0.000 0.272 894 V C 0.138 176.144 176.094 -0.147 0.000 1.043 894 V CA -0.322 61.833 62.300 -0.242 0.000 0.915 894 V CB 1.333 32.897 31.823 -0.432 0.000 0.988 894 V HN 0.971 nan 8.190 nan 0.000 0.466 895 E N 4.077 124.221 120.200 -0.092 0.000 2.165 895 E HA 0.214 4.562 4.350 -0.003 0.000 0.266 895 E C -0.800 175.800 176.600 -0.000 0.000 0.889 895 E CA -0.642 55.729 56.400 -0.048 0.000 0.756 895 E CB 1.208 30.883 29.700 -0.042 0.000 1.131 895 E HN 0.761 nan 8.360 nan 0.000 0.411 896 D N 5.672 126.085 120.400 0.021 0.000 2.339 896 D HA 0.051 4.689 4.640 -0.003 0.000 0.256 896 D C 1.326 177.657 176.300 0.052 0.000 1.214 896 D CA -0.062 53.972 54.000 0.057 0.000 0.877 896 D CB 0.802 41.641 40.800 0.065 0.000 1.111 896 D HN 0.618 nan 8.370 nan 0.000 0.478 897 I N 3.688 124.301 120.570 0.072 0.000 2.127 897 I HA -0.314 3.854 4.170 -0.003 0.000 0.241 897 I C 2.568 178.719 176.117 0.057 0.000 1.075 897 I CA 1.256 62.601 61.300 0.074 0.000 1.334 897 I CB -0.327 37.735 38.000 0.103 0.000 1.040 897 I HN 0.454 nan 8.210 nan 0.000 0.405 898 A N 0.412 123.265 122.820 0.055 0.000 1.978 898 A HA -0.224 4.094 4.320 -0.003 0.000 0.220 898 A C 2.275 179.881 177.584 0.036 0.000 1.170 898 A CA 2.587 54.650 52.037 0.044 0.000 0.636 898 A CB -0.873 18.154 19.000 0.045 0.000 0.810 898 A HN 0.582 nan 8.150 nan 0.000 0.448 899 T N -6.543 108.032 114.554 0.035 0.000 3.043 899 T HA 0.436 4.784 4.350 -0.003 0.000 0.272 899 T C 1.374 176.085 174.700 0.018 0.000 0.990 899 T CA 1.010 63.126 62.100 0.026 0.000 0.897 899 T CB 0.296 69.179 68.868 0.026 0.000 1.111 899 T HN 1.734 nan 8.240 nan 0.000 0.529 900 G N 1.467 110.279 108.800 0.020 0.000 2.196 900 G HA2 -0.273 3.685 3.960 -0.003 0.000 0.268 900 G HA3 -0.273 3.685 3.960 -0.003 0.000 0.268 900 G C 0.181 175.078 174.900 -0.004 0.000 0.975 900 G CA 0.227 45.333 45.100 0.009 0.000 0.648 900 G HN 0.794 nan 8.290 nan 0.000 0.538 901 V N 1.516 121.429 119.914 -0.003 0.000 2.529 901 V HA 0.262 4.381 4.120 -0.003 0.000 0.292 901 V C 0.754 176.824 176.094 -0.041 0.000 1.028 901 V CA 0.537 62.825 62.300 -0.020 0.000 1.074 901 V CB 1.215 33.032 31.823 -0.011 0.000 0.958 901 V HN 0.501 nan 8.190 nan 0.000 0.481 902 Q N 3.148 122.907 119.800 -0.068 0.000 2.256 902 Q HA 0.618 4.956 4.340 -0.003 0.000 0.257 902 Q C -0.559 175.342 176.000 -0.166 0.000 0.936 902 Q CA -0.490 55.249 55.803 -0.106 0.000 0.903 902 Q CB 2.132 30.813 28.738 -0.095 0.000 1.263 902 Q HN 0.784 nan 8.270 nan 0.000 0.440 903 T N 1.872 116.276 114.554 -0.250 0.000 2.909 903 T HA 0.541 4.889 4.350 -0.003 0.000 0.299 903 T C -0.740 173.641 174.700 -0.532 0.000 1.073 903 T CA -0.716 61.132 62.100 -0.420 0.000 0.999 903 T CB 0.963 69.489 68.868 -0.571 0.000 1.098 903 T HN 0.341 nan 8.240 nan 0.000 0.477 904 L N 2.701 123.587 121.223 -0.562 0.000 2.305 904 L HA 0.570 4.909 4.340 -0.003 0.000 0.284 904 L C -1.356 175.182 176.870 -0.553 0.000 1.013 904 L CA -0.961 53.608 54.840 -0.452 0.000 0.819 904 L CB 0.840 42.737 42.059 -0.271 0.000 1.227 904 L HN 0.635 nan 8.230 nan 0.000 0.417 905 Y N 0.378 120.498 120.300 -0.300 0.000 2.364 905 Y HA 0.172 4.716 4.550 -0.010 0.000 0.340 905 Y C 1.167 176.912 175.900 -0.258 0.000 0.975 905 Y CA -0.639 57.293 58.100 -0.280 0.000 1.089 905 Y CB 2.254 40.494 38.460 -0.367 0.000 1.192 905 Y HN 0.645 nan 8.280 nan 0.000 0.454 906 S N 1.181 116.863 115.700 -0.029 0.000 2.501 906 S HA 0.233 4.701 4.470 -0.003 0.000 0.220 906 S C 0.138 174.689 174.600 -0.083 0.000 0.997 906 S CA 0.147 58.307 58.200 -0.068 0.000 0.919 906 S CB 0.037 63.213 63.200 -0.041 0.000 0.778 906 S HN 0.587 nan 8.310 nan 0.000 0.523 907 K N -0.369 119.992 120.400 -0.064 0.000 2.482 907 K HA 0.287 4.605 4.320 -0.003 0.000 0.251 907 K C -0.801 175.756 176.600 -0.072 0.000 0.936 907 K CA -0.748 55.507 56.287 -0.054 0.000 0.791 907 K CB 1.197 33.713 32.500 0.027 0.000 1.213 907 K HN 0.140 nan 8.250 nan 0.000 0.428 908 W N 2.798 124.062 121.300 -0.060 0.000 2.325 908 W HA -0.254 4.410 4.660 0.006 0.000 0.299 908 W C 1.980 178.442 176.519 -0.095 0.000 1.215 908 W CA 1.505 58.750 57.345 -0.167 0.000 1.244 908 W CB 0.034 29.248 29.460 -0.410 0.000 1.140 908 W HN 0.631 nan 8.180 nan 0.000 0.523 909 K N -0.381 120.139 120.400 0.199 0.000 2.360 909 K HA -0.155 4.164 4.320 -0.003 0.000 0.201 909 K C 0.918 177.545 176.600 0.045 0.000 1.046 909 K CA 1.862 58.235 56.287 0.144 0.000 0.945 909 K CB -0.368 32.210 32.500 0.130 0.000 0.750 909 K HN 0.095 nan 8.250 nan 0.000 0.464 910 D N 0.084 120.452 120.400 -0.054 0.000 2.333 910 D HA -0.024 4.614 4.640 -0.003 0.000 0.208 910 D C -0.321 175.635 176.300 -0.574 0.000 0.984 910 D CA 0.285 54.174 54.000 -0.185 0.000 0.873 910 D CB 0.036 40.859 40.800 0.040 0.000 0.935 910 D HN 0.143 nan 8.370 nan 0.000 0.521 911 F N 2.596 122.048 119.950 -0.832 0.000 2.375 911 F HA 0.215 4.740 4.527 -0.003 0.000 0.362 911 F C -0.364 175.234 175.800 -0.337 0.000 1.129 911 F CA -1.252 56.075 58.000 -1.122 0.000 1.154 911 F CB -0.471 37.940 39.000 -0.981 0.000 1.205 911 F HN -0.140 nan 8.300 nan 0.000 0.513 912 H N 7.699 126.838 119.070 0.115 0.000 2.640 912 H HA 0.453 5.010 4.556 0.001 0.000 0.297 912 H C -0.660 174.712 175.328 0.073 0.000 1.073 912 H CA -0.391 55.670 56.048 0.021 0.000 1.305 912 H CB 0.574 30.369 29.762 0.055 0.000 1.404 912 H HN 0.509 nan 8.280 nan 0.000 0.459 913 F N -1.015 118.824 119.950 -0.185 0.000 2.715 913 F HA 0.320 4.843 4.527 -0.006 0.000 0.318 913 F C -0.472 175.256 175.800 -0.121 0.000 1.141 913 F CA -1.645 56.247 58.000 -0.179 0.000 0.950 913 F CB 1.187 39.967 39.000 -0.368 0.000 1.374 913 F HN 0.250 nan 8.300 nan 0.000 0.477 914 E N 1.852 122.033 120.200 -0.033 0.000 2.081 914 E HA 0.114 4.462 4.350 -0.003 0.000 0.270 914 E C -1.022 175.404 176.600 -0.290 0.000 1.180 914 E CA -0.176 56.144 56.400 -0.134 0.000 0.926 914 E CB 0.293 29.991 29.700 -0.003 0.000 1.035 914 E HN 0.526 nan 8.360 nan 0.000 0.418 915 K N 5.413 125.510 120.400 -0.504 0.000 2.250 915 K HA 0.254 4.573 4.320 -0.003 0.000 0.285 915 K C -0.222 176.234 176.600 -0.240 0.000 1.097 915 K CA -0.205 55.781 56.287 -0.503 0.000 0.913 915 K CB 0.675 32.831 32.500 -0.573 0.000 1.179 915 K HN 0.495 nan 8.250 nan 0.000 0.462 916 I N 5.736 126.224 120.570 -0.136 0.000 2.396 916 I HA 0.129 4.298 4.170 -0.003 0.000 0.289 916 I C -2.058 173.995 176.117 -0.106 0.000 1.056 916 I CA -2.342 58.900 61.300 -0.095 0.000 1.365 916 I CB 0.690 38.661 38.000 -0.048 0.000 1.407 916 I HN 0.248 nan 8.210 nan 0.000 0.509 917 P HA -0.001 nan 4.420 nan 0.000 0.271 917 P C -0.460 176.833 177.300 -0.011 0.000 1.216 917 P CA -0.205 62.854 63.100 -0.068 0.000 0.776 917 P CB 0.382 32.048 31.700 -0.057 0.000 0.881 918 F N 2.958 122.830 119.950 -0.130 0.000 2.518 918 F HA 0.216 4.742 4.527 -0.001 0.000 0.359 918 F C 0.352 176.114 175.800 -0.064 0.000 1.118 918 F CA 0.720 58.658 58.000 -0.103 0.000 1.287 918 F CB 0.405 39.352 39.000 -0.088 0.000 1.132 918 F HN 0.204 nan 8.300 nan 0.000 0.587 919 D N 7.349 127.322 120.400 -0.712 0.000 2.613 919 D HA 0.234 4.872 4.640 -0.003 0.000 0.230 919 D C -2.256 173.682 176.300 -0.603 0.000 1.365 919 D CA -1.668 52.072 54.000 -0.433 0.000 0.976 919 D CB 2.277 42.947 40.800 -0.216 0.000 1.415 919 D HN 0.162 nan 8.370 nan 0.000 0.589 920 P HA -0.180 nan 4.420 nan 0.000 0.218 920 P C 1.131 178.387 177.300 -0.074 0.000 1.152 920 P CA 1.774 64.795 63.100 -0.131 0.000 0.857 920 P CB 0.328 32.162 31.700 0.222 0.000 0.787 921 A N -0.587 122.189 122.820 -0.073 0.000 1.933 921 A HA -0.259 4.060 4.320 -0.003 0.000 0.218 921 A C 2.298 179.832 177.584 -0.082 0.000 1.175 921 A CA 1.762 53.775 52.037 -0.040 0.000 0.628 921 A CB -1.154 17.825 19.000 -0.035 0.000 0.814 921 A HN 0.192 nan 8.150 nan 0.000 0.444 922 E N -0.898 119.197 120.200 -0.175 0.000 2.028 922 E HA -0.185 4.163 4.350 -0.003 0.000 0.191 922 E C 2.071 178.564 176.600 -0.179 0.000 0.988 922 E CA 1.375 57.665 56.400 -0.183 0.000 0.799 922 E CB -0.165 29.380 29.700 -0.260 0.000 0.755 922 E HN 0.470 nan 8.360 nan 0.000 0.447 923 M N 0.432 119.856 119.600 -0.293 0.000 2.082 923 M HA -0.189 4.290 4.480 -0.003 0.000 0.258 923 M C 2.575 178.865 176.300 -0.018 0.000 1.069 923 M CA 1.428 56.594 55.300 -0.223 0.000 1.102 923 M CB -1.485 30.819 32.600 -0.494 0.000 1.336 923 M HN 0.091 nan 8.290 nan 0.000 0.404 924 S N 0.061 115.788 115.700 0.045 0.000 2.348 924 S HA -0.174 4.294 4.470 -0.003 0.000 0.221 924 S C 2.015 176.642 174.600 0.046 0.000 1.033 924 S CA 1.603 59.855 58.200 0.086 0.000 1.010 924 S CB -0.208 63.066 63.200 0.124 0.000 0.891 924 S HN 0.464 nan 8.310 nan 0.000 0.442 925 K N 0.206 120.620 120.400 0.024 0.000 2.286 925 K HA -0.036 4.282 4.320 -0.003 0.000 0.203 925 K C 1.649 178.256 176.600 0.013 0.000 1.045 925 K CA 1.285 57.586 56.287 0.024 0.000 0.935 925 K CB -0.174 32.325 32.500 -0.001 0.000 0.737 925 K HN 0.451 nan 8.250 nan 0.000 0.460 926 L N -0.332 120.884 121.223 -0.011 0.000 2.554 926 L HA 0.059 4.398 4.340 -0.003 0.000 0.225 926 L C 1.521 178.373 176.870 -0.030 0.000 1.104 926 L CA 0.257 55.090 54.840 -0.012 0.000 0.866 926 L CB 0.085 42.133 42.059 -0.017 0.000 1.047 926 L HN 0.143 nan 8.230 nan 0.000 0.468 927 E N -1.201 118.948 120.200 -0.084 0.000 2.400 927 E HA 0.058 4.407 4.350 -0.003 0.000 0.195 927 E C 0.150 176.525 176.600 -0.374 0.000 1.012 927 E CA 0.304 56.568 56.400 -0.226 0.000 0.875 927 E CB 0.508 30.025 29.700 -0.306 0.000 0.859 927 E HN 0.433 nan 8.360 nan 0.000 0.498 928 H N 0.000 119.095 119.070 0.042 0.000 2.539 928 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 928 H CA 0.000 56.067 56.048 0.032 0.000 1.023 928 H CB 0.000 29.779 29.762 0.029 0.000 1.292 928 H HN 0.000 nan 8.280 nan 0.000 0.496