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 1nlx_1_C DATA FIRST_RESID 804 DATA SEQUENCE ATTEEQKLIE DVNASFRAAM ATTANVPPAD KYKTFEAAFT VSSKRNLADA DATA SEQUENCE VSKAPQLVPK LDEVYNAAYN AADHAAPEDK YEAFVLHFSE ALRIIAGTPE DATA SEQUENCE VHAV 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 804 A HA 0.000 nan 4.320 nan 0.000 0.244 804 A C 0.000 177.585 177.584 0.001 0.000 1.274 804 A CA 0.000 52.038 52.037 0.002 0.000 0.836 804 A CB 0.000 19.001 19.000 0.001 0.000 0.831 805 T N 0.484 115.039 114.554 0.002 0.000 2.985 805 T HA 0.155 4.505 4.350 -0.000 0.000 0.254 805 T C 1.517 176.220 174.700 0.004 0.000 1.021 805 T CA 1.371 63.471 62.100 0.001 0.000 0.957 805 T CB 0.278 69.146 68.868 0.000 0.000 1.047 805 T HN 0.467 nan 8.240 nan 0.000 0.511 806 T N 1.852 116.410 114.554 0.006 0.000 2.812 806 T HA -0.054 4.296 4.350 -0.000 0.000 0.264 806 T C 1.899 176.605 174.700 0.011 0.000 1.042 806 T CA 0.961 63.066 62.100 0.009 0.000 1.140 806 T CB -0.115 68.758 68.868 0.009 0.000 0.870 806 T HN 0.182 nan 8.240 nan 0.000 0.445 807 E N 1.473 121.679 120.200 0.010 0.000 2.085 807 E HA -0.141 4.209 4.350 -0.000 0.000 0.194 807 E C 2.125 178.733 176.600 0.012 0.000 0.994 807 E CA 1.321 57.728 56.400 0.012 0.000 0.801 807 E CB -0.225 29.480 29.700 0.008 0.000 0.743 807 E HN 0.614 nan 8.360 nan 0.000 0.453 808 E N -0.293 119.911 120.200 0.007 0.000 2.051 808 E HA -0.236 4.114 4.350 -0.000 0.000 0.192 808 E C 2.116 178.722 176.600 0.010 0.000 0.991 808 E CA 1.232 57.635 56.400 0.004 0.000 0.799 808 E CB -0.006 29.693 29.700 -0.002 0.000 0.748 808 E HN 0.343 nan 8.360 nan 0.000 0.449 809 Q N 0.393 120.200 119.800 0.012 0.000 2.030 809 Q HA -0.233 4.107 4.340 -0.000 0.000 0.204 809 Q C 2.265 178.282 176.000 0.029 0.000 0.986 809 Q CA 1.723 57.537 55.803 0.018 0.000 0.843 809 Q CB -0.205 28.542 28.738 0.016 0.000 0.904 809 Q HN 0.114 nan 8.270 nan 0.000 0.420 810 K N 0.874 121.291 120.400 0.029 0.000 2.074 810 K HA -0.182 4.138 4.320 -0.000 0.000 0.209 810 K C 2.037 178.666 176.600 0.048 0.000 1.048 810 K CA 1.144 57.453 56.287 0.037 0.000 0.926 810 K CB -0.136 32.383 32.500 0.031 0.000 0.713 810 K HN 0.153 nan 8.250 nan 0.000 0.444 811 L N 0.961 122.209 121.223 0.042 0.000 2.083 811 L HA -0.201 4.139 4.340 -0.000 0.000 0.209 811 L C 2.352 179.265 176.870 0.071 0.000 1.083 811 L CA 0.625 55.496 54.840 0.052 0.000 0.752 811 L CB -0.368 41.711 42.059 0.033 0.000 0.899 811 L HN 0.266 nan 8.230 nan 0.000 0.433 812 I N -0.347 120.256 120.570 0.056 0.000 2.226 812 I HA -0.215 3.955 4.170 -0.000 0.000 0.245 812 I C 2.559 178.740 176.117 0.107 0.000 1.100 812 I CA 1.241 62.582 61.300 0.067 0.000 1.374 812 I CB -1.084 36.937 38.000 0.035 0.000 1.057 812 I HN 0.317 nan 8.210 nan 0.000 0.413 813 E N 1.178 121.434 120.200 0.092 0.000 2.058 813 E HA -0.209 4.141 4.350 -0.000 0.000 0.194 813 E C 1.787 178.470 176.600 0.139 0.000 0.997 813 E CA 1.267 57.730 56.400 0.106 0.000 0.801 813 E CB -0.443 29.304 29.700 0.079 0.000 0.746 813 E HN 0.488 nan 8.360 nan 0.000 0.450 814 D N 0.618 121.096 120.400 0.129 0.000 2.104 814 D HA -0.117 4.523 4.640 -0.000 0.000 0.194 814 D C 2.218 178.649 176.300 0.219 0.000 0.994 814 D CA 0.836 54.924 54.000 0.147 0.000 0.830 814 D CB -0.412 40.458 40.800 0.116 0.000 0.959 814 D HN 0.000 nan 8.370 nan 0.000 0.452 815 V N 1.354 121.419 119.914 0.251 0.000 2.255 815 V HA -0.302 3.818 4.120 -0.000 0.000 0.247 815 V C 2.261 178.660 176.094 0.508 0.000 1.051 815 V CA 2.025 64.564 62.300 0.397 0.000 1.018 815 V CB -0.677 31.375 31.823 0.381 0.000 0.641 815 V HN 0.162 nan 8.190 nan 0.000 0.445 816 N N 0.206 119.152 118.700 0.409 0.000 2.104 816 N HA -0.172 4.568 4.740 -0.000 0.000 0.190 816 N C 1.721 177.482 175.510 0.418 0.000 1.024 816 N CA 1.718 55.051 53.050 0.471 0.000 0.853 816 N CB -0.355 38.323 38.487 0.318 0.000 1.008 816 N HN 0.445 nan 8.380 nan 0.000 0.424 817 A N -0.377 122.617 122.820 0.290 0.000 1.883 817 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 817 A C 2.367 180.094 177.584 0.238 0.000 1.186 817 A CA 2.103 54.268 52.037 0.213 0.000 0.624 817 A CB -1.048 18.047 19.000 0.159 0.000 0.822 817 A HN 0.383 nan 8.150 nan 0.000 0.444 818 S N -0.969 114.916 115.700 0.309 0.000 2.368 818 S HA -0.142 4.328 4.470 -0.000 0.000 0.225 818 S C 1.675 176.548 174.600 0.456 0.000 1.030 818 S CA 1.491 59.897 58.200 0.343 0.000 0.999 818 S CB -0.540 62.881 63.200 0.369 0.000 0.844 818 S HN 0.636 nan 8.310 nan 0.000 0.459 819 F N 2.878 123.029 119.950 0.336 0.000 2.075 819 F HA -0.077 4.450 4.527 -0.000 0.000 0.297 819 F C 2.349 178.183 175.800 0.057 0.000 1.113 819 F CA 1.479 59.482 58.000 0.005 0.000 1.218 819 F CB -0.588 38.415 39.000 0.004 0.000 0.984 819 F HN -0.043 nan 8.300 nan 0.000 0.472 820 R N 0.724 121.177 120.500 -0.079 0.000 2.096 820 R HA -0.054 4.286 4.340 -0.000 0.000 0.235 820 R C 2.343 178.584 176.300 -0.097 0.000 1.127 820 R CA 1.493 57.458 56.100 -0.225 0.000 0.968 820 R CB -1.184 29.095 30.300 -0.036 0.000 0.861 820 R HN 0.426 nan 8.270 nan 0.000 0.440 821 A N -0.136 122.695 122.820 0.019 0.000 1.873 821 A HA -0.034 4.286 4.320 -0.000 0.000 0.215 821 A C 2.318 179.921 177.584 0.033 0.000 1.186 821 A CA 1.682 53.739 52.037 0.033 0.000 0.616 821 A CB -1.015 18.025 19.000 0.066 0.000 0.823 821 A HN 0.403 nan 8.150 nan 0.000 0.442 822 A N -0.543 122.317 122.820 0.066 0.000 1.908 822 A HA -0.170 4.149 4.320 -0.000 0.000 0.218 822 A C 2.268 179.974 177.584 0.204 0.000 1.181 822 A CA 1.891 53.962 52.037 0.056 0.000 0.627 822 A CB -0.593 18.346 19.000 -0.103 0.000 0.818 822 A HN 0.530 nan 8.150 nan 0.000 0.445 823 M N -0.627 119.076 119.600 0.171 0.000 2.106 823 M HA -0.236 4.244 4.480 -0.000 0.000 0.259 823 M C 2.522 178.851 176.300 0.048 0.000 1.068 823 M CA 1.557 56.910 55.300 0.089 0.000 1.100 823 M CB -0.474 31.968 32.600 -0.264 0.000 1.351 823 M HN 0.523 nan 8.290 nan 0.000 0.404 824 A N -0.346 122.474 122.820 -0.000 0.000 1.940 824 A HA -0.166 4.154 4.320 -0.000 0.000 0.219 824 A C 2.075 179.655 177.584 -0.006 0.000 1.176 824 A CA 2.223 54.255 52.037 -0.009 0.000 0.631 824 A CB -1.188 17.805 19.000 -0.012 0.000 0.814 824 A HN 0.479 nan 8.150 nan 0.000 0.446 825 T N -0.836 113.721 114.554 0.005 0.000 2.897 825 T HA -0.112 4.238 4.350 -0.000 0.000 0.271 825 T C 1.773 176.451 174.700 -0.037 0.000 1.084 825 T CA 1.836 63.927 62.100 -0.015 0.000 1.123 825 T CB -0.356 68.500 68.868 -0.020 0.000 0.865 825 T HN 0.514 nan 8.240 nan 0.000 0.496 826 T N 0.807 115.336 114.554 -0.042 0.000 3.113 826 T HA 0.312 4.662 4.350 -0.000 0.000 0.256 826 T C 2.056 176.693 174.700 -0.104 0.000 1.131 826 T CA 0.589 62.614 62.100 -0.124 0.000 1.074 826 T CB -0.356 68.353 68.868 -0.266 0.000 0.944 826 T HN 0.401 nan 8.240 nan 0.000 0.516 827 A N 2.442 125.228 122.820 -0.056 0.000 1.863 827 A HA -0.267 4.053 4.320 -0.000 0.000 0.218 827 A C 2.050 179.608 177.584 -0.044 0.000 1.233 827 A CA 2.558 54.570 52.037 -0.041 0.000 0.655 827 A CB -0.991 17.992 19.000 -0.028 0.000 0.839 827 A HN 0.702 nan 8.150 nan 0.000 0.454 828 N N -0.532 118.143 118.700 -0.041 0.000 2.333 828 N HA 0.105 4.845 4.740 -0.000 0.000 0.178 828 N C 0.653 176.136 175.510 -0.044 0.000 1.018 828 N CA 0.526 53.554 53.050 -0.037 0.000 0.882 828 N CB -0.287 38.182 38.487 -0.030 0.000 0.984 828 N HN 0.534 nan 8.380 nan 0.000 0.434 829 V N 0.942 120.821 119.914 -0.058 0.000 2.928 829 V HA 0.089 4.209 4.120 -0.000 0.000 0.307 829 V C -2.144 173.912 176.094 -0.063 0.000 1.105 829 V CA -1.390 60.872 62.300 -0.063 0.000 1.223 829 V CB 0.060 31.832 31.823 -0.084 0.000 0.930 829 V HN 0.053 nan 8.190 nan 0.000 0.499 830 P HA 0.308 nan 4.420 nan 0.000 0.276 830 P C -2.198 175.074 177.300 -0.046 0.000 1.244 830 P CA -1.945 61.132 63.100 -0.039 0.000 0.801 830 P CB 0.592 32.277 31.700 -0.025 0.000 1.006 831 P HA -0.147 nan 4.420 nan 0.000 0.231 831 P C 0.838 178.133 177.300 -0.007 0.000 1.154 831 P CA 1.138 64.224 63.100 -0.023 0.000 0.762 831 P CB -0.392 31.308 31.700 -0.000 0.000 0.790 832 A N -0.911 121.903 122.820 -0.009 0.000 2.288 832 A HA 0.100 4.420 4.320 -0.000 0.000 0.216 832 A C 1.434 179.024 177.584 0.010 0.000 1.199 832 A CA 0.394 52.437 52.037 0.010 0.000 0.891 832 A CB 0.110 19.115 19.000 0.009 0.000 0.923 832 A HN -0.010 nan 8.150 nan 0.000 0.500 833 D N -0.652 119.735 120.400 -0.022 0.000 2.454 833 D HA 0.098 4.738 4.640 -0.000 0.000 0.214 833 D C 1.503 177.758 176.300 -0.075 0.000 1.088 833 D CA 0.254 54.235 54.000 -0.033 0.000 0.855 833 D CB 0.023 40.797 40.800 -0.043 0.000 1.025 833 D HN 0.280 nan 8.370 nan 0.000 0.502 834 K N 0.365 120.679 120.400 -0.143 0.000 2.052 834 K HA -0.253 4.067 4.320 -0.000 0.000 0.215 834 K C 1.913 178.336 176.600 -0.295 0.000 1.053 834 K CA 1.392 57.471 56.287 -0.345 0.000 0.934 834 K CB -0.327 31.814 32.500 -0.598 0.000 0.717 834 K HN 0.152 nan 8.250 nan 0.000 0.450 835 Y N 1.936 122.116 120.300 -0.201 0.000 2.097 835 Y HA -0.240 4.310 4.550 -0.000 0.000 0.282 835 Y C 2.144 178.083 175.900 0.065 0.000 1.152 835 Y CA 1.552 59.674 58.100 0.037 0.000 1.136 835 Y CB -0.260 38.273 38.460 0.121 0.000 0.975 835 Y HN -0.062 nan 8.280 nan 0.000 0.498 836 K N -0.906 119.416 120.400 -0.130 0.000 2.032 836 K HA -0.184 4.136 4.320 -0.000 0.000 0.209 836 K C 1.998 178.485 176.600 -0.189 0.000 1.048 836 K CA 2.229 58.392 56.287 -0.207 0.000 0.927 836 K CB -0.355 32.093 32.500 -0.087 0.000 0.712 836 K HN 0.337 nan 8.250 nan 0.000 0.441 837 T N 0.915 115.392 114.554 -0.129 0.000 2.652 837 T HA -0.192 4.158 4.350 -0.000 0.000 0.267 837 T C 1.484 176.108 174.700 -0.127 0.000 1.039 837 T CA 1.615 63.645 62.100 -0.116 0.000 1.153 837 T CB -0.448 68.359 68.868 -0.101 0.000 0.863 837 T HN 0.264 nan 8.240 nan 0.000 0.428 838 F N 2.141 121.954 119.950 -0.228 0.000 2.095 838 F HA -0.105 4.422 4.527 -0.000 0.000 0.298 838 F C 2.488 178.172 175.800 -0.193 0.000 1.104 838 F CA 1.579 59.468 58.000 -0.185 0.000 1.232 838 F CB -0.378 38.558 39.000 -0.106 0.000 0.987 838 F HN 0.069 nan 8.300 nan 0.000 0.475 839 E N 0.587 120.477 120.200 -0.516 0.000 2.070 839 E HA -0.276 4.074 4.350 -0.000 0.000 0.197 839 E C 2.333 178.703 176.600 -0.383 0.000 1.004 839 E CA 1.375 57.438 56.400 -0.562 0.000 0.805 839 E CB -0.509 28.863 29.700 -0.548 0.000 0.744 839 E HN 0.518 nan 8.360 nan 0.000 0.451 840 A N 1.222 123.870 122.820 -0.288 0.000 1.865 840 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 840 A C 2.417 179.884 177.584 -0.196 0.000 1.191 840 A CA 2.337 54.256 52.037 -0.198 0.000 0.623 840 A CB -0.774 18.136 19.000 -0.150 0.000 0.826 840 A HN 0.364 nan 8.150 nan 0.000 0.444 841 A N -1.569 121.120 122.820 -0.218 0.000 1.902 841 A HA -0.043 4.277 4.320 -0.000 0.000 0.217 841 A C 2.049 179.538 177.584 -0.159 0.000 1.181 841 A CA 1.706 53.644 52.037 -0.166 0.000 0.623 841 A CB -0.672 18.244 19.000 -0.140 0.000 0.818 841 A HN 0.632 nan 8.150 nan 0.000 0.443 842 F N 1.317 120.948 119.950 -0.532 0.000 2.206 842 F HA -0.067 4.459 4.527 -0.000 0.000 0.298 842 F C 2.430 178.059 175.800 -0.284 0.000 1.090 842 F CA 1.912 59.612 58.000 -0.501 0.000 1.323 842 F CB -0.791 37.622 39.000 -0.979 0.000 1.028 842 F HN 0.196 nan 8.300 nan 0.000 0.492 843 T N 0.135 114.508 114.554 -0.301 0.000 2.759 843 T HA -0.155 4.195 4.350 -0.000 0.000 0.269 843 T C 2.211 176.770 174.700 -0.234 0.000 1.042 843 T CA 1.524 63.458 62.100 -0.276 0.000 1.140 843 T CB -0.584 68.189 68.868 -0.159 0.000 0.864 843 T HN 0.089 nan 8.240 nan 0.000 0.455 844 V N 2.312 122.118 119.914 -0.180 0.000 2.216 844 V HA -0.200 3.920 4.120 -0.000 0.000 0.243 844 V C 2.774 178.796 176.094 -0.120 0.000 1.044 844 V CA 2.186 64.413 62.300 -0.121 0.000 0.995 844 V CB -1.194 30.577 31.823 -0.087 0.000 0.633 844 V HN 0.627 nan 8.190 nan 0.000 0.446 845 S N -0.094 115.537 115.700 -0.115 0.000 2.402 845 S HA -0.231 4.239 4.470 -0.000 0.000 0.233 845 S C 2.000 176.538 174.600 -0.103 0.000 1.030 845 S CA 1.736 59.895 58.200 -0.068 0.000 1.003 845 S CB -0.687 62.517 63.200 0.008 0.000 0.813 845 S HN 0.489 nan 8.310 nan 0.000 0.477 846 S N 2.313 117.838 115.700 -0.291 0.000 2.359 846 S HA -0.085 4.384 4.470 -0.000 0.000 0.224 846 S C 1.914 176.508 174.600 -0.011 0.000 1.035 846 S CA 1.386 59.446 58.200 -0.233 0.000 1.018 846 S CB -0.323 62.531 63.200 -0.577 0.000 0.876 846 S HN 0.610 nan 8.310 nan 0.000 0.448 847 K N 0.851 121.223 120.400 -0.046 0.000 2.074 847 K HA -0.149 4.171 4.320 -0.000 0.000 0.209 847 K C 2.417 179.024 176.600 0.012 0.000 1.048 847 K CA 1.202 57.488 56.287 -0.001 0.000 0.926 847 K CB -0.203 32.283 32.500 -0.024 0.000 0.713 847 K HN 0.219 nan 8.250 nan 0.000 0.444 848 R N 1.439 121.941 120.500 0.004 0.000 2.080 848 R HA -0.155 4.185 4.340 -0.000 0.000 0.236 848 R C 1.797 178.117 176.300 0.034 0.000 1.137 848 R CA 2.060 58.169 56.100 0.016 0.000 0.943 848 R CB -0.264 30.046 30.300 0.016 0.000 0.846 848 R HN 0.309 nan 8.270 nan 0.000 0.431 849 N N 0.167 118.900 118.700 0.055 0.000 2.069 849 N HA -0.217 4.523 4.740 -0.000 0.000 0.191 849 N C 1.767 177.311 175.510 0.056 0.000 1.031 849 N CA 1.175 54.271 53.050 0.077 0.000 0.852 849 N CB -0.154 38.416 38.487 0.138 0.000 1.018 849 N HN 0.096 nan 8.380 nan 0.000 0.423 850 L N 1.195 122.453 121.223 0.057 0.000 2.083 850 L HA -0.077 4.263 4.340 -0.000 0.000 0.209 850 L C 2.209 179.088 176.870 0.014 0.000 1.083 850 L CA 1.318 56.173 54.840 0.025 0.000 0.752 850 L CB -0.699 41.385 42.059 0.043 0.000 0.899 850 L HN 0.115 nan 8.230 nan 0.000 0.433 851 A N -0.970 121.862 122.820 0.019 0.000 1.902 851 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 851 A C 1.972 179.563 177.584 0.012 0.000 1.181 851 A CA 1.870 53.914 52.037 0.012 0.000 0.623 851 A CB -0.839 18.168 19.000 0.011 0.000 0.818 851 A HN 0.473 nan 8.150 nan 0.000 0.443 852 D N 0.019 120.430 120.400 0.018 0.000 2.149 852 D HA -0.038 4.602 4.640 -0.000 0.000 0.198 852 D C 2.189 178.496 176.300 0.013 0.000 0.990 852 D CA 1.536 55.547 54.000 0.018 0.000 0.839 852 D CB -0.243 40.573 40.800 0.027 0.000 0.948 852 D HN 0.439 nan 8.370 nan 0.000 0.460 853 A N 0.200 123.026 122.820 0.010 0.000 1.877 853 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 853 A C 2.400 179.982 177.584 -0.003 0.000 1.186 853 A CA 1.163 53.200 52.037 0.000 0.000 0.620 853 A CB -0.826 18.167 19.000 -0.012 0.000 0.822 853 A HN 0.144 nan 8.150 nan 0.000 0.443 854 V N 1.008 120.920 119.914 -0.003 0.000 2.453 854 V HA -0.257 3.863 4.120 -0.000 0.000 0.252 854 V C 2.767 178.860 176.094 -0.001 0.000 1.068 854 V CA 2.435 64.733 62.300 -0.003 0.000 1.070 854 V CB -0.773 31.050 31.823 -0.002 0.000 0.664 854 V HN 0.821 nan 8.190 nan 0.000 0.461 855 S N -1.779 113.922 115.700 0.002 0.000 2.497 855 S HA 0.101 4.571 4.470 -0.000 0.000 0.221 855 S C 1.726 176.328 174.600 0.003 0.000 1.037 855 S CA -0.237 57.964 58.200 0.003 0.000 0.920 855 S CB 0.096 63.299 63.200 0.004 0.000 0.800 855 S HN 0.459 nan 8.310 nan 0.000 0.505 856 K N 1.665 122.068 120.400 0.004 0.000 2.276 856 K HA 0.432 4.752 4.320 -0.000 0.000 0.198 856 K C 0.428 177.029 176.600 0.003 0.000 1.052 856 K CA 0.856 57.146 56.287 0.005 0.000 0.984 856 K CB 0.434 32.939 32.500 0.009 0.000 0.836 856 K HN 0.397 nan 8.250 nan 0.000 0.490 857 A N 2.381 125.201 122.820 -0.000 0.000 3.277 857 A HA 0.264 4.584 4.320 -0.000 0.000 0.281 857 A C -2.209 175.370 177.584 -0.009 0.000 1.179 857 A CA -0.855 51.179 52.037 -0.004 0.000 0.879 857 A CB 0.748 19.746 19.000 -0.003 0.000 1.374 857 A HN -0.151 nan 8.150 nan 0.000 0.590 858 P HA -0.277 nan 4.420 nan 0.000 0.216 858 P C 1.014 178.304 177.300 -0.016 0.000 1.153 858 P CA 1.775 64.868 63.100 -0.012 0.000 0.858 858 P CB 0.194 31.889 31.700 -0.008 0.000 0.789 859 Q N -0.105 119.686 119.800 -0.015 0.000 2.234 859 Q HA -0.125 4.215 4.340 -0.000 0.000 0.206 859 Q C 2.131 178.116 176.000 -0.026 0.000 0.980 859 Q CA 0.982 56.775 55.803 -0.018 0.000 0.869 859 Q CB -1.727 27.003 28.738 -0.015 0.000 0.912 859 Q HN 0.257 nan 8.270 nan 0.000 0.436 860 L N -0.313 120.893 121.223 -0.028 0.000 2.395 860 L HA 0.007 4.347 4.340 -0.000 0.000 0.218 860 L C 1.652 178.488 176.870 -0.057 0.000 1.130 860 L CA 0.757 55.573 54.840 -0.040 0.000 0.826 860 L CB -0.091 41.949 42.059 -0.032 0.000 0.941 860 L HN 0.080 nan 8.230 nan 0.000 0.451 861 V N 1.711 121.596 119.914 -0.049 0.000 2.233 861 V HA -0.190 3.930 4.120 -0.000 0.000 0.247 861 V C -0.094 175.957 176.094 -0.071 0.000 1.050 861 V CA 2.398 64.662 62.300 -0.062 0.000 1.010 861 V CB -2.041 29.759 31.823 -0.039 0.000 0.637 861 V HN 0.423 nan 8.190 nan 0.000 0.444 862 P HA -0.186 nan 4.420 nan 0.000 0.218 862 P C 1.391 178.657 177.300 -0.056 0.000 1.148 862 P CA 1.570 64.645 63.100 -0.042 0.000 0.822 862 P CB -0.024 31.660 31.700 -0.026 0.000 0.784 863 K N -0.751 119.610 120.400 -0.066 0.000 2.025 863 K HA -0.089 4.231 4.320 -0.000 0.000 0.207 863 K C 2.213 178.742 176.600 -0.119 0.000 1.049 863 K CA 0.867 57.108 56.287 -0.076 0.000 0.933 863 K CB -0.735 31.722 32.500 -0.071 0.000 0.714 863 K HN 0.013 nan 8.250 nan 0.000 0.438 864 L N 1.905 123.030 121.223 -0.164 0.000 2.079 864 L HA -0.222 4.118 4.340 -0.000 0.000 0.210 864 L C 1.934 178.583 176.870 -0.368 0.000 1.081 864 L CA 1.809 56.465 54.840 -0.306 0.000 0.752 864 L CB -0.702 41.152 42.059 -0.341 0.000 0.896 864 L HN 0.208 nan 8.230 nan 0.000 0.433 865 D N -1.258 119.023 120.400 -0.198 0.000 2.144 865 D HA -0.198 4.442 4.640 -0.000 0.000 0.200 865 D C 2.074 178.389 176.300 0.025 0.000 0.978 865 D CA 0.856 54.815 54.000 -0.068 0.000 0.833 865 D CB 0.129 40.918 40.800 -0.017 0.000 0.961 865 D HN 0.181 nan 8.370 nan 0.000 0.470 866 E N 0.012 120.203 120.200 -0.015 0.000 2.072 866 E HA -0.123 4.226 4.350 -0.000 0.000 0.191 866 E C 2.268 178.881 176.600 0.021 0.000 0.985 866 E CA 0.721 57.126 56.400 0.009 0.000 0.801 866 E CB -0.502 29.186 29.700 -0.021 0.000 0.750 866 E HN 0.320 nan 8.360 nan 0.000 0.452 867 V N -0.092 119.801 119.914 -0.034 0.000 2.427 867 V HA -0.221 3.899 4.120 -0.000 0.000 0.248 867 V C 2.020 178.203 176.094 0.149 0.000 1.051 867 V CA 1.442 63.697 62.300 -0.075 0.000 1.048 867 V CB -0.622 31.032 31.823 -0.282 0.000 0.666 867 V HN 0.327 nan 8.190 nan 0.000 0.456 868 Y N 0.699 121.087 120.300 0.147 0.000 2.097 868 Y HA -0.224 4.326 4.550 -0.000 0.000 0.282 868 Y C 2.877 178.980 175.900 0.338 0.000 1.152 868 Y CA 1.545 59.879 58.100 0.390 0.000 1.136 868 Y CB -0.318 38.417 38.460 0.458 0.000 0.975 868 Y HN 0.360 nan 8.280 nan 0.000 0.498 869 N N 0.460 119.407 118.700 0.413 0.000 2.104 869 N HA -0.205 4.535 4.740 -0.000 0.000 0.190 869 N C 1.923 177.545 175.510 0.186 0.000 1.024 869 N CA 1.305 54.532 53.050 0.295 0.000 0.853 869 N CB -0.736 37.861 38.487 0.182 0.000 1.008 869 N HN 0.355 nan 8.380 nan 0.000 0.424 870 A N 1.225 124.104 122.820 0.100 0.000 1.873 870 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 870 A C 2.436 179.980 177.584 -0.067 0.000 1.193 870 A CA 2.562 54.610 52.037 0.018 0.000 0.629 870 A CB -1.076 17.927 19.000 0.004 0.000 0.826 870 A HN 0.367 nan 8.150 nan 0.000 0.447 871 A N -1.792 120.928 122.820 -0.166 0.000 1.858 871 A HA -0.054 4.266 4.320 -0.000 0.000 0.216 871 A C 2.130 179.471 177.584 -0.404 0.000 1.190 871 A CA 1.659 53.345 52.037 -0.585 0.000 0.617 871 A CB -0.861 17.276 19.000 -1.438 0.000 0.827 871 A HN 0.571 nan 8.150 nan 0.000 0.443 872 Y N 0.773 121.085 120.300 0.019 0.000 2.181 872 Y HA -0.182 4.368 4.550 -0.000 0.000 0.288 872 Y C 2.562 178.564 175.900 0.170 0.000 1.146 872 Y CA 1.701 59.987 58.100 0.310 0.000 1.164 872 Y CB -0.316 38.344 38.460 0.334 0.000 0.982 872 Y HN 0.323 nan 8.280 nan 0.000 0.515 873 N N -0.312 118.537 118.700 0.247 0.000 2.188 873 N HA -0.140 4.600 4.740 -0.000 0.000 0.184 873 N C 1.983 177.562 175.510 0.116 0.000 1.018 873 N CA 1.188 54.344 53.050 0.177 0.000 0.858 873 N CB -0.474 38.108 38.487 0.158 0.000 0.989 873 N HN 0.371 nan 8.380 nan 0.000 0.426 874 A N 1.123 123.913 122.820 -0.051 0.000 1.877 874 A HA -0.000 4.320 4.320 -0.000 0.000 0.216 874 A C 2.365 179.905 177.584 -0.073 0.000 1.186 874 A CA 1.953 53.865 52.037 -0.207 0.000 0.620 874 A CB -0.774 17.834 19.000 -0.655 0.000 0.822 874 A HN 0.315 nan 8.150 nan 0.000 0.443 875 A N -0.208 122.596 122.820 -0.027 0.000 1.969 875 A HA -0.133 4.186 4.320 -0.000 0.000 0.218 875 A C 1.786 179.355 177.584 -0.024 0.000 1.169 875 A CA 2.015 54.013 52.037 -0.066 0.000 0.635 875 A CB -0.655 18.266 19.000 -0.132 0.000 0.810 875 A HN 0.561 nan 8.150 nan 0.000 0.445 876 D N -0.863 119.569 120.400 0.053 0.000 2.149 876 D HA -0.191 4.449 4.640 -0.000 0.000 0.198 876 D C 1.501 177.711 176.300 -0.150 0.000 0.990 876 D CA 1.375 55.360 54.000 -0.024 0.000 0.839 876 D CB -0.241 40.527 40.800 -0.053 0.000 0.948 876 D HN 0.593 nan 8.370 nan 0.000 0.460 877 H N -0.832 118.248 119.070 0.016 0.000 2.529 877 H HA 0.470 5.026 4.556 -0.000 0.000 0.277 877 H C 0.198 175.521 175.328 -0.009 0.000 1.004 877 H CA 0.304 56.354 56.048 0.004 0.000 1.167 877 H CB 0.202 29.960 29.762 -0.008 0.000 1.445 877 H HN 0.118 nan 8.280 nan 0.000 0.554 878 A N 0.962 123.818 122.820 0.059 0.000 2.282 878 A HA 0.649 4.969 4.320 -0.000 0.000 0.319 878 A C 0.307 177.899 177.584 0.014 0.000 1.121 878 A CA -0.251 51.801 52.037 0.025 0.000 0.836 878 A CB 0.586 19.577 19.000 -0.015 0.000 1.146 878 A HN 0.294 nan 8.150 nan 0.000 0.494 879 A N 2.079 124.910 122.820 0.018 0.000 2.445 879 A HA 0.500 4.820 4.320 -0.000 0.000 0.242 879 A C -1.339 176.253 177.584 0.012 0.000 1.075 879 A CA -0.894 51.155 52.037 0.020 0.000 0.777 879 A CB -0.487 18.526 19.000 0.022 0.000 1.013 879 A HN 0.594 nan 8.150 nan 0.000 0.493 880 P HA -0.306 nan 4.420 nan 0.000 0.219 880 P C 1.099 178.419 177.300 0.033 0.000 1.158 880 P CA 2.309 65.430 63.100 0.035 0.000 0.895 880 P CB -0.025 31.703 31.700 0.045 0.000 0.792 881 E N -1.096 119.122 120.200 0.030 0.000 2.209 881 E HA -0.187 4.163 4.350 -0.000 0.000 0.196 881 E C 0.977 177.597 176.600 0.034 0.000 0.993 881 E CA 1.274 57.694 56.400 0.034 0.000 0.819 881 E CB -0.738 28.979 29.700 0.028 0.000 0.745 881 E HN 0.352 nan 8.360 nan 0.000 0.477 882 D N 0.755 121.164 120.400 0.016 0.000 2.392 882 D HA 0.043 4.683 4.640 -0.000 0.000 0.206 882 D C 1.382 177.662 176.300 -0.032 0.000 1.046 882 D CA 0.044 54.048 54.000 0.007 0.000 0.865 882 D CB 0.109 40.913 40.800 0.007 0.000 0.969 882 D HN 0.145 nan 8.370 nan 0.000 0.509 883 K N 0.678 121.024 120.400 -0.090 0.000 2.032 883 K HA -0.246 4.074 4.320 -0.000 0.000 0.218 883 K C 2.087 178.499 176.600 -0.314 0.000 1.054 883 K CA 1.425 57.538 56.287 -0.290 0.000 0.941 883 K CB -0.418 31.787 32.500 -0.492 0.000 0.720 883 K HN 0.122 nan 8.250 nan 0.000 0.449 884 Y N 1.984 122.122 120.300 -0.269 0.000 2.097 884 Y HA -0.278 4.272 4.550 -0.000 0.000 0.282 884 Y C 2.394 178.248 175.900 -0.077 0.000 1.152 884 Y CA 1.940 59.974 58.100 -0.109 0.000 1.136 884 Y CB -0.394 38.062 38.460 -0.007 0.000 0.975 884 Y HN 0.184 nan 8.280 nan 0.000 0.498 885 E N -0.236 119.887 120.200 -0.128 0.000 2.110 885 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 885 E C 2.260 178.799 176.600 -0.102 0.000 0.988 885 E CA 1.027 57.316 56.400 -0.185 0.000 0.804 885 E CB -0.308 29.360 29.700 -0.053 0.000 0.745 885 E HN 0.551 nan 8.360 nan 0.000 0.458 886 A N 0.661 123.460 122.820 -0.035 0.000 1.902 886 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 886 A C 1.966 179.608 177.584 0.097 0.000 1.181 886 A CA 1.346 53.417 52.037 0.056 0.000 0.623 886 A CB -0.845 18.149 19.000 -0.009 0.000 0.818 886 A HN 0.485 nan 8.150 nan 0.000 0.443 887 F N 0.594 120.456 119.950 -0.146 0.000 2.060 887 F HA -0.134 4.393 4.527 -0.000 0.000 0.295 887 F C 2.348 178.087 175.800 -0.101 0.000 1.120 887 F CA 1.925 59.854 58.000 -0.118 0.000 1.205 887 F CB -0.596 38.325 39.000 -0.131 0.000 0.986 887 F HN 0.022 nan 8.300 nan 0.000 0.470 888 V N 0.697 120.664 119.914 0.087 0.000 2.252 888 V HA -0.320 3.800 4.120 -0.000 0.000 0.249 888 V C 2.421 178.566 176.094 0.085 0.000 1.056 888 V CA 1.998 64.344 62.300 0.076 0.000 1.022 888 V CB -0.985 30.634 31.823 -0.341 0.000 0.641 888 V HN 0.475 nan 8.190 nan 0.000 0.445 889 L N -0.083 121.128 121.223 -0.021 0.000 1.989 889 L HA -0.226 4.114 4.340 -0.000 0.000 0.211 889 L C 2.329 179.117 176.870 -0.135 0.000 1.071 889 L CA 2.304 57.095 54.840 -0.080 0.000 0.749 889 L CB -1.004 40.990 42.059 -0.109 0.000 0.890 889 L HN 0.442 nan 8.230 nan 0.000 0.431 890 H N -2.164 116.848 119.070 -0.097 0.000 2.423 890 H HA -0.115 4.441 4.556 -0.000 0.000 0.297 890 H C 1.710 176.927 175.328 -0.185 0.000 1.075 890 H CA 1.968 57.938 56.048 -0.130 0.000 1.342 890 H CB -0.281 29.396 29.762 -0.143 0.000 1.395 890 H HN 0.437 nan 8.280 nan 0.000 0.530 891 F N 1.207 120.976 119.950 -0.303 0.000 2.098 891 F HA -0.225 4.302 4.527 -0.000 0.000 0.294 891 F C 2.654 178.225 175.800 -0.381 0.000 1.107 891 F CA 1.364 59.092 58.000 -0.454 0.000 1.234 891 F CB -0.479 38.060 39.000 -0.768 0.000 1.002 891 F HN 0.181 nan 8.300 nan 0.000 0.472 892 S N -0.181 115.460 115.700 -0.098 0.000 2.374 892 S HA -0.271 4.199 4.470 -0.000 0.000 0.227 892 S C 1.855 176.371 174.600 -0.139 0.000 1.037 892 S CA 1.676 59.849 58.200 -0.046 0.000 1.024 892 S CB -0.976 62.313 63.200 0.149 0.000 0.861 892 S HN 0.629 nan 8.310 nan 0.000 0.456 893 E N 1.763 121.877 120.200 -0.143 0.000 2.047 893 E HA -0.012 4.338 4.350 -0.000 0.000 0.191 893 E C 2.560 179.065 176.600 -0.159 0.000 0.987 893 E CA 0.956 57.277 56.400 -0.132 0.000 0.799 893 E CB -0.470 29.153 29.700 -0.128 0.000 0.752 893 E HN 0.699 nan 8.360 nan 0.000 0.449 894 A N 1.302 123.996 122.820 -0.210 0.000 1.940 894 A HA -0.189 4.131 4.320 -0.000 0.000 0.219 894 A C 2.166 179.593 177.584 -0.262 0.000 1.176 894 A CA 1.104 53.013 52.037 -0.214 0.000 0.631 894 A CB -0.518 18.345 19.000 -0.229 0.000 0.814 894 A HN 0.200 nan 8.150 nan 0.000 0.446 895 L N -0.455 120.531 121.223 -0.394 0.000 2.056 895 L HA -0.076 4.264 4.340 -0.000 0.000 0.207 895 L C 2.453 179.220 176.870 -0.171 0.000 1.078 895 L CA 1.841 56.475 54.840 -0.342 0.000 0.749 895 L CB -0.515 41.272 42.059 -0.454 0.000 0.901 895 L HN 0.337 nan 8.230 nan 0.000 0.433 896 R N -0.752 119.667 120.500 -0.135 0.000 2.096 896 R HA -0.120 4.220 4.340 -0.000 0.000 0.235 896 R C 2.280 178.540 176.300 -0.066 0.000 1.127 896 R CA 1.814 57.871 56.100 -0.072 0.000 0.968 896 R CB -0.389 29.880 30.300 -0.053 0.000 0.861 896 R HN 0.391 nan 8.270 nan 0.000 0.440 897 I N 0.127 120.649 120.570 -0.080 0.000 2.142 897 I HA -0.290 3.880 4.170 -0.000 0.000 0.240 897 I C 1.979 178.058 176.117 -0.062 0.000 1.078 897 I CA 1.074 62.336 61.300 -0.063 0.000 1.343 897 I CB -0.169 37.791 38.000 -0.066 0.000 1.046 897 I HN 0.096 nan 8.210 nan 0.000 0.405 898 I N 1.026 121.546 120.570 -0.083 0.000 2.335 898 I HA -0.261 3.909 4.170 -0.000 0.000 0.251 898 I C 2.445 178.529 176.117 -0.055 0.000 1.129 898 I CA 1.500 62.755 61.300 -0.075 0.000 1.402 898 I CB -0.601 37.337 38.000 -0.103 0.000 1.069 898 I HN 0.153 nan 8.210 nan 0.000 0.424 899 A N -0.578 122.210 122.820 -0.052 0.000 2.167 899 A HA 0.333 4.653 4.320 -0.000 0.000 0.214 899 A C 1.937 179.507 177.584 -0.022 0.000 1.151 899 A CA 0.813 52.831 52.037 -0.031 0.000 0.735 899 A CB -0.832 18.154 19.000 -0.023 0.000 0.802 899 A HN 0.628 nan 8.150 nan 0.000 0.467 900 G N -1.327 107.458 108.800 -0.027 0.000 2.137 900 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.237 900 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.237 900 G C 0.264 175.155 174.900 -0.015 0.000 1.002 900 G CA 0.359 45.447 45.100 -0.019 0.000 0.702 900 G HN 0.562 nan 8.290 nan 0.000 0.515 901 T N 2.537 117.081 114.554 -0.017 0.000 2.752 901 T HA 0.422 4.772 4.350 -0.000 0.000 0.295 901 T C 0.053 174.747 174.700 -0.010 0.000 0.923 901 T CA -0.213 61.881 62.100 -0.010 0.000 1.112 901 T CB 1.783 70.645 68.868 -0.010 0.000 0.884 901 T HN 0.226 nan 8.240 nan 0.000 0.525 902 P HA -0.086 nan 4.420 nan 0.000 0.216 902 P C 0.195 177.496 177.300 0.001 0.000 1.153 902 P CA 1.008 64.106 63.100 -0.004 0.000 0.848 902 P CB 0.409 32.108 31.700 -0.002 0.000 0.787 903 E N 0.861 121.064 120.200 0.005 0.000 1.936 903 E HA 0.099 4.449 4.350 -0.000 0.000 0.267 903 E C 0.973 177.581 176.600 0.014 0.000 1.076 903 E CA -0.162 56.247 56.400 0.015 0.000 0.870 903 E CB 1.345 31.054 29.700 0.015 0.000 1.093 903 E HN 0.051 nan 8.360 nan 0.000 0.411 904 V N 1.845 121.771 119.914 0.019 0.000 3.406 904 V HA -0.083 4.037 4.120 -0.000 0.000 0.263 904 V C 1.421 177.532 176.094 0.027 0.000 1.172 904 V CA 1.250 63.555 62.300 0.007 0.000 1.140 904 V CB -0.293 31.525 31.823 -0.008 0.000 0.784 904 V HN 0.534 nan 8.190 nan 0.000 0.467 905 H N 0.876 119.921 119.070 -0.040 0.000 2.283 905 H HA 0.717 5.273 4.556 -0.000 0.000 0.320 905 H C 0.840 176.149 175.328 -0.032 0.000 1.074 905 H CA 1.293 57.314 56.048 -0.044 0.000 1.476 905 H CB 0.648 30.384 29.762 -0.043 0.000 1.465 905 H HN 0.684 nan 8.280 nan 0.000 0.573 906 A N -0.736 122.057 122.820 -0.044 0.000 2.483 906 A HA 0.524 4.844 4.320 -0.000 0.000 0.306 906 A C -1.259 176.323 177.584 -0.002 0.000 1.137 906 A CA -0.168 51.811 52.037 -0.096 0.000 0.626 906 A CB 0.281 19.149 19.000 -0.220 0.000 1.352 906 A HN 0.173 nan 8.150 nan 0.000 0.508 907 V N 0.000 119.906 119.914 -0.014 0.000 2.409 907 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 907 V CA 0.000 62.302 62.300 0.003 0.000 1.235 907 V CB 0.000 31.820 31.823 -0.005 0.000 1.184 907 V HN 0.000 nan 8.190 nan 0.000 0.556