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 1p3f_1_C DATA FIRST_RESID 815 DATA SEQUENCE KTRSSRAGLQ FPVGRVHRLL RKGNYAERVG AGAPVYLAAV LEYLTAEILE DATA SEQUENCE LAGNAARDNK KTRIIPRHLQ LAVRNDEELN KLLGRVTIAQ GGVLPNIQSV DATA SEQUENCE LLPK 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 815 K HA 0.000 nan 4.320 nan 0.000 0.191 815 K C 0.000 176.612 176.600 0.019 0.000 0.988 815 K CA 0.000 56.296 56.287 0.015 0.000 0.838 815 K CB 0.000 32.508 32.500 0.014 0.000 1.064 816 T N -0.584 113.983 114.554 0.021 0.000 2.856 816 T HA 0.150 4.501 4.350 0.002 0.000 0.306 816 T C 1.087 175.806 174.700 0.031 0.000 1.062 816 T CA -0.384 61.733 62.100 0.027 0.000 1.083 816 T CB 0.762 69.646 68.868 0.027 0.000 0.984 816 T HN 0.567 nan 8.240 nan 0.000 0.542 817 R N 1.038 121.563 120.500 0.041 0.000 2.280 817 R HA -0.010 4.331 4.340 0.002 0.000 0.207 817 R C 2.427 178.751 176.300 0.041 0.000 1.043 817 R CA 0.825 56.950 56.100 0.043 0.000 1.006 817 R CB -0.330 30.006 30.300 0.059 0.000 0.885 817 R HN 0.645 nan 8.270 nan 0.000 0.467 818 S N 0.704 116.430 115.700 0.043 0.000 2.377 818 S HA -0.086 4.386 4.470 0.002 0.000 0.223 818 S C 2.132 176.753 174.600 0.035 0.000 1.030 818 S CA 1.266 59.494 58.200 0.047 0.000 0.970 818 S CB 0.030 63.265 63.200 0.058 0.000 0.830 818 S HN 0.413 nan 8.310 nan 0.000 0.473 819 S N 2.704 118.422 115.700 0.030 0.000 2.356 819 S HA -0.137 4.335 4.470 0.002 0.000 0.223 819 S C 1.832 176.442 174.600 0.018 0.000 1.032 819 S CA 0.994 59.208 58.200 0.022 0.000 1.005 819 S CB -0.517 62.695 63.200 0.019 0.000 0.867 819 S HN 0.440 nan 8.310 nan 0.000 0.449 820 R N 1.903 122.415 120.500 0.019 0.000 2.103 820 R HA -0.071 4.270 4.340 0.002 0.000 0.242 820 R C 2.092 178.398 176.300 0.010 0.000 1.142 820 R CA 1.478 57.587 56.100 0.015 0.000 0.960 820 R CB -0.617 29.694 30.300 0.019 0.000 0.858 820 R HN 0.522 nan 8.270 nan 0.000 0.439 821 A N -0.512 122.316 122.820 0.013 0.000 2.251 821 A HA 0.235 4.556 4.320 0.002 0.000 0.209 821 A C 1.095 178.677 177.584 -0.003 0.000 1.187 821 A CA 0.602 52.641 52.037 0.004 0.000 0.823 821 A CB -0.021 18.984 19.000 0.008 0.000 0.846 821 A HN 0.570 nan 8.150 nan 0.000 0.486 822 G N -0.755 108.048 108.800 0.005 0.000 2.225 822 G HA2 -0.189 3.772 3.960 0.002 0.000 0.264 822 G HA3 -0.189 3.772 3.960 0.002 0.000 0.264 822 G C -0.218 174.690 174.900 0.014 0.000 1.060 822 G CA 0.529 45.631 45.100 0.004 0.000 0.833 822 G HN 0.542 nan 8.290 nan 0.000 0.498 823 L N -1.374 119.869 121.223 0.034 0.000 2.371 823 L HA 0.522 4.863 4.340 0.002 0.000 0.262 823 L C 1.050 177.976 176.870 0.094 0.000 1.006 823 L CA -1.334 53.544 54.840 0.062 0.000 0.818 823 L CB 1.661 43.763 42.059 0.071 0.000 1.354 823 L HN -0.045 nan 8.230 nan 0.000 0.415 824 Q N 0.638 120.523 119.800 0.142 0.000 2.204 824 Q HA 0.192 4.533 4.340 0.002 0.000 0.198 824 Q C 0.100 176.230 176.000 0.216 0.000 0.946 824 Q CA 0.761 56.659 55.803 0.159 0.000 0.859 824 Q CB 0.184 29.035 28.738 0.188 0.000 0.946 824 Q HN 0.355 nan 8.270 nan 0.000 0.474 825 F N 2.384 122.345 119.950 0.018 0.000 2.496 825 F HA 0.129 4.658 4.527 0.002 0.000 0.344 825 F C -1.626 174.187 175.800 0.023 0.000 1.155 825 F CA -2.336 55.676 58.000 0.021 0.000 1.302 825 F CB -0.033 38.981 39.000 0.023 0.000 1.159 825 F HN -0.130 nan 8.300 nan 0.000 0.595 826 P HA 0.062 nan 4.420 nan 0.000 0.266 826 P C 0.755 178.113 177.300 0.098 0.000 1.419 826 P CA 0.246 63.383 63.100 0.061 0.000 1.112 826 P CB 0.261 31.968 31.700 0.012 0.000 1.438 827 V N 3.465 123.437 119.914 0.097 0.000 2.287 827 V HA -0.223 3.898 4.120 0.002 0.000 0.248 827 V C 2.571 178.736 176.094 0.120 0.000 1.053 827 V CA 2.776 65.135 62.300 0.098 0.000 1.027 827 V CB -1.486 30.383 31.823 0.077 0.000 0.646 827 V HN 0.586 nan 8.190 nan 0.000 0.447 828 G N 0.025 108.891 108.800 0.110 0.000 2.422 828 G HA2 -0.332 3.629 3.960 0.002 0.000 0.218 828 G HA3 -0.332 3.629 3.960 0.002 0.000 0.218 828 G C 1.625 176.598 174.900 0.121 0.000 1.146 828 G CA 1.092 46.270 45.100 0.130 0.000 0.769 828 G HN 0.518 nan 8.290 nan 0.000 0.547 829 R N 0.247 120.798 120.500 0.085 0.000 2.073 829 R HA -0.010 4.331 4.340 0.002 0.000 0.234 829 R C 2.448 178.809 176.300 0.102 0.000 1.134 829 R CA 1.809 57.951 56.100 0.070 0.000 0.952 829 R CB -0.940 29.383 30.300 0.038 0.000 0.850 829 R HN 0.154 nan 8.270 nan 0.000 0.433 830 V N 1.001 120.986 119.914 0.118 0.000 2.332 830 V HA -0.274 3.847 4.120 0.002 0.000 0.248 830 V C 2.431 178.628 176.094 0.173 0.000 1.055 830 V CA 2.269 64.646 62.300 0.129 0.000 1.038 830 V CB -0.942 30.954 31.823 0.123 0.000 0.651 830 V HN 0.526 nan 8.190 nan 0.000 0.450 831 H N 0.690 119.795 119.070 0.058 0.000 2.387 831 H HA -0.173 4.385 4.556 0.003 0.000 0.299 831 H C 2.444 177.805 175.328 0.055 0.000 1.099 831 H CA 2.333 58.413 56.048 0.053 0.000 1.315 831 H CB -0.173 29.616 29.762 0.045 0.000 1.380 831 H HN 0.374 nan 8.280 nan 0.000 0.513 832 R N -0.081 120.506 120.500 0.145 0.000 2.075 832 R HA -0.066 4.276 4.340 0.002 0.000 0.232 832 R C 2.538 178.890 176.300 0.087 0.000 1.126 832 R CA 1.292 57.420 56.100 0.047 0.000 0.963 832 R CB -0.252 30.063 30.300 0.024 0.000 0.858 832 R HN 0.317 nan 8.270 nan 0.000 0.435 833 L N 0.776 122.069 121.223 0.116 0.000 2.046 833 L HA -0.201 4.141 4.340 0.002 0.000 0.208 833 L C 2.517 179.505 176.870 0.197 0.000 1.077 833 L CA 1.182 56.101 54.840 0.131 0.000 0.747 833 L CB -0.422 41.709 42.059 0.121 0.000 0.896 833 L HN 0.310 nan 8.230 nan 0.000 0.432 834 L N -0.635 120.716 121.223 0.214 0.000 2.127 834 L HA -0.246 4.095 4.340 0.002 0.000 0.211 834 L C 2.867 179.917 176.870 0.300 0.000 1.089 834 L CA 1.312 56.320 54.840 0.281 0.000 0.757 834 L CB -0.413 41.766 42.059 0.201 0.000 0.899 834 L HN 0.280 nan 8.230 nan 0.000 0.434 835 R N 0.320 120.930 120.500 0.183 0.000 2.062 835 R HA -0.140 4.201 4.340 0.002 0.000 0.229 835 R C 2.283 178.615 176.300 0.054 0.000 1.128 835 R CA 1.373 57.537 56.100 0.106 0.000 0.960 835 R CB -0.257 30.072 30.300 0.049 0.000 0.855 835 R HN 0.392 nan 8.270 nan 0.000 0.432 836 K N 0.397 120.824 120.400 0.046 0.000 2.362 836 K HA -0.030 4.292 4.320 0.002 0.000 0.200 836 K C 1.748 178.310 176.600 -0.062 0.000 1.046 836 K CA 1.583 57.870 56.287 -0.001 0.000 0.952 836 K CB -0.056 32.450 32.500 0.010 0.000 0.753 836 K HN 0.152 nan 8.250 nan 0.000 0.466 837 G N 1.322 110.087 108.800 -0.058 0.000 2.650 837 G HA2 -0.215 3.746 3.960 0.002 0.000 0.214 837 G HA3 -0.215 3.746 3.960 0.002 0.000 0.214 837 G C 0.027 174.449 174.900 -0.797 0.000 1.136 837 G CA 0.077 44.916 45.100 -0.435 0.000 0.789 837 G HN 0.551 nan 8.290 nan 0.000 0.536 838 N N -1.161 117.343 118.700 -0.327 0.000 2.642 838 N HA -0.218 4.523 4.740 0.002 0.000 0.269 838 N C 0.175 175.542 175.510 -0.239 0.000 1.073 838 N CA 0.349 53.279 53.050 -0.200 0.000 0.748 838 N CB -1.293 37.092 38.487 -0.170 0.000 0.894 838 N HN 0.518 nan 8.380 nan 0.000 0.548 839 Y N -1.098 119.212 120.300 0.017 0.000 2.497 839 Y HA 0.528 5.078 4.550 0.001 0.000 0.265 839 Y C 1.297 177.203 175.900 0.010 0.000 1.111 839 Y CA 0.589 58.696 58.100 0.012 0.000 1.288 839 Y CB 0.633 39.101 38.460 0.014 0.000 1.082 839 Y HN 0.440 nan 8.280 nan 0.000 0.536 840 A N -0.725 122.181 122.820 0.143 0.000 2.586 840 A HA 0.397 4.718 4.320 0.002 0.000 0.291 840 A C 0.197 177.818 177.584 0.061 0.000 1.062 840 A CA -0.635 51.454 52.037 0.086 0.000 0.666 840 A CB 0.752 19.802 19.000 0.084 0.000 1.281 840 A HN -0.059 nan 8.150 nan 0.000 0.421 841 E N 0.087 120.312 120.200 0.042 0.000 2.153 841 E HA -0.107 4.244 4.350 0.002 0.000 0.194 841 E C 0.419 177.044 176.600 0.042 0.000 0.988 841 E CA 1.472 57.892 56.400 0.032 0.000 0.811 841 E CB -0.058 29.656 29.700 0.023 0.000 0.746 841 E HN 0.596 nan 8.360 nan 0.000 0.466 842 R N -1.331 119.199 120.500 0.050 0.000 2.740 842 R HA 0.625 4.966 4.340 0.002 0.000 0.273 842 R C -1.063 175.283 176.300 0.076 0.000 0.998 842 R CA -0.770 55.366 56.100 0.060 0.000 0.900 842 R CB 1.665 31.993 30.300 0.046 0.000 1.223 842 R HN -0.266 nan 8.270 nan 0.000 0.466 843 V N 1.645 121.624 119.914 0.109 0.000 2.349 843 V HA 0.480 4.601 4.120 0.002 0.000 0.284 843 V C 0.561 176.719 176.094 0.106 0.000 1.014 843 V CA -0.634 61.738 62.300 0.119 0.000 0.826 843 V CB 1.425 33.370 31.823 0.205 0.000 1.009 843 V HN 0.953 nan 8.190 nan 0.000 0.431 844 G N 2.970 111.790 108.800 0.035 0.000 2.614 844 G HA2 0.386 4.348 3.960 0.002 0.000 0.239 844 G HA3 0.386 4.348 3.960 0.002 0.000 0.239 844 G C 1.067 175.941 174.900 -0.043 0.000 1.240 844 G CA 0.210 45.319 45.100 0.016 0.000 0.842 844 G HN 1.020 nan 8.290 nan 0.000 0.584 845 A N 0.789 123.596 122.820 -0.022 0.000 2.121 845 A HA 0.131 4.452 4.320 0.002 0.000 0.218 845 A C 2.457 179.984 177.584 -0.095 0.000 1.154 845 A CA 1.869 53.859 52.037 -0.077 0.000 0.679 845 A CB -0.410 18.599 19.000 0.015 0.000 0.795 845 A HN 0.957 nan 8.150 nan 0.000 0.458 846 G N -0.523 108.249 108.800 -0.047 0.000 2.421 846 G HA2 0.108 4.070 3.960 0.002 0.000 0.217 846 G HA3 0.108 4.070 3.960 0.002 0.000 0.217 846 G C 1.655 176.549 174.900 -0.010 0.000 1.143 846 G CA 1.127 46.222 45.100 -0.008 0.000 0.784 846 G HN 0.665 nan 8.290 nan 0.000 0.541 847 A N 2.090 124.867 122.820 -0.072 0.000 1.841 847 A HA -0.005 4.316 4.320 0.002 0.000 0.216 847 A C 0.981 178.519 177.584 -0.077 0.000 1.199 847 A CA 2.111 54.098 52.037 -0.083 0.000 0.621 847 A CB -1.298 17.641 19.000 -0.103 0.000 0.835 847 A HN 0.388 nan 8.150 nan 0.000 0.445 848 P HA -0.083 nan 4.420 nan 0.000 0.220 848 P C 1.604 178.894 177.300 -0.018 0.000 1.148 848 P CA 1.342 64.375 63.100 -0.112 0.000 0.803 848 P CB -0.207 31.355 31.700 -0.230 0.000 0.782 849 V N -0.706 119.197 119.914 -0.019 0.000 2.261 849 V HA -0.254 3.867 4.120 0.002 0.000 0.246 849 V C 2.589 178.730 176.094 0.079 0.000 1.047 849 V CA 1.809 64.126 62.300 0.028 0.000 1.015 849 V CB -1.380 30.453 31.823 0.017 0.000 0.642 849 V HN 0.004 nan 8.190 nan 0.000 0.446 850 Y N -0.250 120.024 120.300 -0.043 0.000 2.128 850 Y HA -0.290 4.261 4.550 0.001 0.000 0.284 850 Y C 2.340 178.220 175.900 -0.034 0.000 1.154 850 Y CA 1.968 60.045 58.100 -0.037 0.000 1.149 850 Y CB 0.017 38.452 38.460 -0.042 0.000 0.976 850 Y HN 0.259 nan 8.280 nan 0.000 0.505 851 L N 0.249 121.614 121.223 0.236 0.000 2.141 851 L HA -0.052 4.289 4.340 0.002 0.000 0.209 851 L C 2.283 179.207 176.870 0.089 0.000 1.094 851 L CA 1.915 56.836 54.840 0.135 0.000 0.763 851 L CB -0.882 41.202 42.059 0.041 0.000 0.908 851 L HN 0.198 nan 8.230 nan 0.000 0.437 852 A N -0.587 122.285 122.820 0.087 0.000 2.015 852 A HA 0.048 4.369 4.320 0.002 0.000 0.219 852 A C 2.383 179.964 177.584 -0.005 0.000 1.163 852 A CA 1.347 53.442 52.037 0.096 0.000 0.646 852 A CB -0.878 18.207 19.000 0.141 0.000 0.806 852 A HN 0.567 nan 8.150 nan 0.000 0.448 853 A N -0.318 122.492 122.820 -0.017 0.000 1.825 853 A HA -0.001 4.320 4.320 0.002 0.000 0.214 853 A C 2.122 179.656 177.584 -0.084 0.000 1.206 853 A CA 1.667 53.654 52.037 -0.083 0.000 0.609 853 A CB -1.272 17.640 19.000 -0.147 0.000 0.851 853 A HN 0.431 nan 8.150 nan 0.000 0.445 854 V N 0.378 120.288 119.914 -0.007 0.000 2.311 854 V HA -0.349 3.773 4.120 0.002 0.000 0.256 854 V C 2.605 178.662 176.094 -0.060 0.000 1.077 854 V CA 2.316 64.651 62.300 0.060 0.000 1.067 854 V CB -0.823 31.084 31.823 0.141 0.000 0.659 854 V HN 0.553 nan 8.190 nan 0.000 0.451 855 L N -0.467 120.670 121.223 -0.142 0.000 2.046 855 L HA -0.204 4.137 4.340 0.002 0.000 0.208 855 L C 2.603 179.025 176.870 -0.747 0.000 1.077 855 L CA 2.187 56.855 54.840 -0.285 0.000 0.747 855 L CB -0.529 41.465 42.059 -0.108 0.000 0.896 855 L HN 0.504 nan 8.230 nan 0.000 0.432 856 E N -0.563 118.997 120.200 -1.066 0.000 2.208 856 E HA -0.259 4.092 4.350 0.002 0.000 0.193 856 E C 2.160 178.478 176.600 -0.469 0.000 0.988 856 E CA 0.701 56.301 56.400 -1.333 0.000 0.828 856 E CB -0.067 29.103 29.700 -0.882 0.000 0.763 856 E HN 0.471 nan 8.360 nan 0.000 0.478 857 Y N 1.240 121.334 120.300 -0.343 0.000 2.220 857 Y HA -0.064 4.487 4.550 0.002 0.000 0.291 857 Y C 1.655 177.466 175.900 -0.149 0.000 1.129 857 Y CA 1.333 59.317 58.100 -0.192 0.000 1.161 857 Y CB -0.312 38.063 38.460 -0.142 0.000 0.997 857 Y HN 0.028 nan 8.280 nan 0.000 0.522 858 L N -0.003 120.873 121.223 -0.578 0.000 2.217 858 L HA -0.116 4.226 4.340 0.002 0.000 0.211 858 L C 2.602 179.271 176.870 -0.334 0.000 1.107 858 L CA 1.633 56.133 54.840 -0.568 0.000 0.783 858 L CB -0.881 40.982 42.059 -0.327 0.000 0.919 858 L HN 0.372 nan 8.230 nan 0.000 0.442 859 T N -2.326 112.079 114.554 -0.247 0.000 3.023 859 T HA -0.004 4.347 4.350 0.002 0.000 0.266 859 T C 1.919 176.577 174.700 -0.071 0.000 1.093 859 T CA 0.812 62.859 62.100 -0.088 0.000 1.129 859 T CB -0.006 68.913 68.868 0.085 0.000 0.899 859 T HN 0.261 nan 8.240 nan 0.000 0.491 860 A N 1.566 124.318 122.820 -0.113 0.000 1.877 860 A HA -0.041 4.281 4.320 0.002 0.000 0.216 860 A C 2.305 179.853 177.584 -0.061 0.000 1.186 860 A CA 1.982 53.991 52.037 -0.046 0.000 0.620 860 A CB -0.955 18.045 19.000 0.001 0.000 0.822 860 A HN 0.561 nan 8.150 nan 0.000 0.443 861 E N 0.069 120.175 120.200 -0.158 0.000 2.031 861 E HA -0.150 4.201 4.350 0.002 0.000 0.193 861 E C 1.773 178.323 176.600 -0.083 0.000 0.994 861 E CA 1.460 57.779 56.400 -0.135 0.000 0.800 861 E CB -0.368 29.147 29.700 -0.309 0.000 0.752 861 E HN 0.580 nan 8.360 nan 0.000 0.447 862 I N -0.230 120.283 120.570 -0.096 0.000 2.546 862 I HA -0.178 3.993 4.170 0.002 0.000 0.255 862 I C 1.618 177.726 176.117 -0.015 0.000 1.163 862 I CA 0.778 62.049 61.300 -0.048 0.000 1.457 862 I CB 0.114 38.087 38.000 -0.046 0.000 1.092 862 I HN 0.158 nan 8.210 nan 0.000 0.434 863 L N 0.181 121.398 121.223 -0.011 0.000 2.209 863 L HA -0.104 4.237 4.340 0.002 0.000 0.207 863 L C 2.418 179.290 176.870 0.004 0.000 1.094 863 L CA 0.620 55.465 54.840 0.009 0.000 0.790 863 L CB -0.611 41.462 42.059 0.023 0.000 0.932 863 L HN 0.187 nan 8.230 nan 0.000 0.447 864 E N 1.367 121.566 120.200 -0.002 0.000 2.038 864 E HA -0.217 4.134 4.350 0.002 0.000 0.195 864 E C 2.141 178.740 176.600 -0.002 0.000 1.000 864 E CA 1.671 58.072 56.400 0.001 0.000 0.803 864 E CB -0.276 29.428 29.700 0.007 0.000 0.750 864 E HN 0.379 nan 8.360 nan 0.000 0.448 865 L N -0.241 120.980 121.223 -0.004 0.000 2.109 865 L HA -0.024 4.317 4.340 0.002 0.000 0.207 865 L C 2.554 179.426 176.870 0.004 0.000 1.086 865 L CA 0.855 55.694 54.840 -0.001 0.000 0.760 865 L CB -0.623 41.436 42.059 -0.001 0.000 0.910 865 L HN 0.230 nan 8.230 nan 0.000 0.437 866 A N 0.726 123.554 122.820 0.014 0.000 1.858 866 A HA -0.138 4.183 4.320 0.002 0.000 0.216 866 A C 2.439 180.018 177.584 -0.008 0.000 1.190 866 A CA 1.758 53.817 52.037 0.037 0.000 0.617 866 A CB -1.394 17.641 19.000 0.057 0.000 0.827 866 A HN 0.416 nan 8.150 nan 0.000 0.443 867 G N 0.495 109.285 108.800 -0.017 0.000 2.505 867 G HA2 -0.367 3.594 3.960 0.002 0.000 0.220 867 G HA3 -0.367 3.594 3.960 0.002 0.000 0.220 867 G C 1.361 176.217 174.900 -0.073 0.000 1.145 867 G CA 1.295 46.367 45.100 -0.047 0.000 0.761 867 G HN 0.617 nan 8.290 nan 0.000 0.571 868 N N 1.418 120.090 118.700 -0.046 0.000 2.188 868 N HA -0.062 4.679 4.740 0.002 0.000 0.184 868 N C 2.518 177.985 175.510 -0.072 0.000 1.018 868 N CA 1.221 54.242 53.050 -0.049 0.000 0.858 868 N CB -0.586 37.886 38.487 -0.025 0.000 0.989 868 N HN 0.353 nan 8.380 nan 0.000 0.426 869 A N 1.467 124.250 122.820 -0.062 0.000 1.908 869 A HA -0.015 4.306 4.320 0.002 0.000 0.218 869 A C 2.451 179.901 177.584 -0.223 0.000 1.181 869 A CA 1.959 53.965 52.037 -0.052 0.000 0.627 869 A CB -0.784 18.244 19.000 0.047 0.000 0.818 869 A HN 0.341 nan 8.150 nan 0.000 0.445 870 A N -0.253 122.284 122.820 -0.472 0.000 1.902 870 A HA -0.169 4.153 4.320 0.002 0.000 0.217 870 A C 2.239 179.639 177.584 -0.306 0.000 1.181 870 A CA 1.809 53.378 52.037 -0.780 0.000 0.623 870 A CB -0.499 18.070 19.000 -0.719 0.000 0.818 870 A HN 0.597 nan 8.150 nan 0.000 0.443 871 R N -0.167 120.225 120.500 -0.181 0.000 2.081 871 R HA -0.161 4.180 4.340 0.002 0.000 0.235 871 R C 1.011 177.270 176.300 -0.069 0.000 1.131 871 R CA 1.829 57.871 56.100 -0.098 0.000 0.960 871 R CB -0.389 29.872 30.300 -0.064 0.000 0.856 871 R HN 0.385 nan 8.270 nan 0.000 0.436 872 D N 0.320 120.684 120.400 -0.061 0.000 2.384 872 D HA -0.096 4.545 4.640 0.002 0.000 0.222 872 D C 0.212 176.501 176.300 -0.018 0.000 0.976 872 D CA 0.769 54.752 54.000 -0.029 0.000 0.915 872 D CB -0.083 40.709 40.800 -0.014 0.000 0.896 872 D HN 0.284 nan 8.370 nan 0.000 0.523 873 N N 0.606 119.287 118.700 -0.032 0.000 2.389 873 N HA 0.034 4.775 4.740 0.002 0.000 0.260 873 N C -0.075 175.438 175.510 0.005 0.000 1.191 873 N CA -0.117 52.938 53.050 0.009 0.000 0.885 873 N CB 0.926 39.456 38.487 0.072 0.000 1.162 873 N HN -0.152 nan 8.380 nan 0.000 0.512 874 K N -0.026 120.366 120.400 -0.014 0.000 3.020 874 K HA -0.183 4.138 4.320 0.002 0.000 0.266 874 K C -0.458 176.137 176.600 -0.009 0.000 1.067 874 K CA 0.981 57.262 56.287 -0.010 0.000 0.780 874 K CB -0.791 31.710 32.500 0.002 0.000 1.220 874 K HN 0.215 nan 8.250 nan 0.000 0.483 875 K N -1.250 119.131 120.400 -0.032 0.000 2.208 875 K HA 0.404 4.726 4.320 0.002 0.000 0.247 875 K C 0.864 177.428 176.600 -0.059 0.000 0.953 875 K CA -0.573 55.696 56.287 -0.030 0.000 0.837 875 K CB 1.814 34.302 32.500 -0.019 0.000 1.131 875 K HN -0.109 nan 8.250 nan 0.000 0.431 876 T N 0.322 114.863 114.554 -0.022 0.000 2.978 876 T HA 0.080 4.432 4.350 0.002 0.000 0.248 876 T C 0.253 174.949 174.700 -0.007 0.000 1.018 876 T CA 0.358 62.446 62.100 -0.020 0.000 1.026 876 T CB 0.378 69.242 68.868 -0.005 0.000 1.032 876 T HN 0.318 nan 8.240 nan 0.000 0.485 877 R N 1.566 122.082 120.500 0.027 0.000 2.343 877 R HA 0.502 4.843 4.340 0.002 0.000 0.320 877 R C -0.881 175.500 176.300 0.136 0.000 0.956 877 R CA -0.499 55.636 56.100 0.057 0.000 0.836 877 R CB 0.565 30.899 30.300 0.057 0.000 1.151 877 R HN 0.237 nan 8.270 nan 0.000 0.450 878 I N 6.568 127.219 120.570 0.135 0.000 2.648 878 I HA 0.076 4.248 4.170 0.002 0.000 0.284 878 I C 0.713 176.980 176.117 0.250 0.000 1.153 878 I CA 0.298 61.797 61.300 0.332 0.000 1.426 878 I CB 0.494 38.601 38.000 0.178 0.000 1.381 878 I HN 0.568 nan 8.210 nan 0.000 0.571 879 I N 3.265 123.942 120.570 0.178 0.000 3.239 879 I HA 0.491 4.662 4.170 0.002 0.000 0.314 879 I C -2.396 173.632 176.117 -0.149 0.000 1.126 879 I CA -2.328 58.928 61.300 -0.073 0.000 0.973 879 I CB 1.581 39.487 38.000 -0.157 0.000 1.252 879 I HN 0.213 nan 8.210 nan 0.000 0.463 880 P HA -0.190 nan 4.420 nan 0.000 0.216 880 P C 1.519 178.746 177.300 -0.121 0.000 1.153 880 P CA 1.786 64.836 63.100 -0.084 0.000 0.858 880 P CB -0.052 31.612 31.700 -0.059 0.000 0.789 881 R N -0.500 119.876 120.500 -0.206 0.000 2.119 881 R HA -0.233 4.108 4.340 0.002 0.000 0.246 881 R C 2.020 178.232 176.300 -0.148 0.000 1.146 881 R CA 1.943 57.928 56.100 -0.191 0.000 0.962 881 R CB -1.077 29.088 30.300 -0.225 0.000 0.863 881 R HN 0.344 nan 8.270 nan 0.000 0.442 882 H N -0.420 118.651 119.070 0.001 0.000 2.423 882 H HA -0.011 4.546 4.556 0.002 0.000 0.297 882 H C 1.989 177.316 175.328 -0.001 0.000 1.075 882 H CA 1.334 57.382 56.048 0.000 0.000 1.342 882 H CB 0.026 29.789 29.762 0.001 0.000 1.395 882 H HN 0.156 nan 8.280 nan 0.000 0.530 883 L N 0.348 121.613 121.223 0.070 0.000 2.056 883 L HA -0.201 4.141 4.340 0.002 0.000 0.207 883 L C 2.661 179.545 176.870 0.024 0.000 1.078 883 L CA 1.256 56.122 54.840 0.043 0.000 0.749 883 L CB -0.331 41.741 42.059 0.022 0.000 0.901 883 L HN 0.275 nan 8.230 nan 0.000 0.433 884 Q N 0.704 120.508 119.800 0.007 0.000 2.061 884 Q HA -0.204 4.137 4.340 0.002 0.000 0.204 884 Q C 2.174 178.182 176.000 0.014 0.000 0.984 884 Q CA 1.798 57.602 55.803 0.003 0.000 0.846 884 Q CB -0.338 28.393 28.738 -0.011 0.000 0.902 884 Q HN 0.423 nan 8.270 nan 0.000 0.421 885 L N -0.078 121.161 121.223 0.027 0.000 1.989 885 L HA -0.225 4.116 4.340 0.002 0.000 0.211 885 L C 2.521 179.410 176.870 0.031 0.000 1.071 885 L CA 1.229 56.090 54.840 0.035 0.000 0.749 885 L CB -0.987 41.110 42.059 0.064 0.000 0.890 885 L HN 0.395 nan 8.230 nan 0.000 0.431 886 A N -0.221 122.623 122.820 0.039 0.000 1.873 886 A HA -0.208 4.113 4.320 0.002 0.000 0.218 886 A C 2.339 179.929 177.584 0.011 0.000 1.193 886 A CA 2.348 54.400 52.037 0.025 0.000 0.629 886 A CB -1.042 17.974 19.000 0.028 0.000 0.826 886 A HN 0.204 nan 8.150 nan 0.000 0.447 887 V N 0.069 119.988 119.914 0.008 0.000 2.237 887 V HA -0.223 3.898 4.120 0.002 0.000 0.245 887 V C 2.633 178.729 176.094 0.002 0.000 1.046 887 V CA 2.127 64.428 62.300 0.001 0.000 1.007 887 V CB -0.807 31.015 31.823 -0.000 0.000 0.638 887 V HN 0.461 nan 8.190 nan 0.000 0.445 888 R N 0.653 121.155 120.500 0.005 0.000 2.241 888 R HA -0.025 4.316 4.340 0.002 0.000 0.224 888 R C 1.627 177.930 176.300 0.006 0.000 1.101 888 R CA 0.614 56.717 56.100 0.004 0.000 0.995 888 R CB -1.103 29.199 30.300 0.004 0.000 0.870 888 R HN 0.517 nan 8.270 nan 0.000 0.463 889 N N 0.858 119.563 118.700 0.008 0.000 2.336 889 N HA -0.058 4.684 4.740 0.002 0.000 0.189 889 N C -0.579 174.934 175.510 0.006 0.000 1.113 889 N CA 0.225 53.280 53.050 0.008 0.000 0.858 889 N CB 0.307 38.801 38.487 0.011 0.000 0.970 889 N HN 0.252 nan 8.380 nan 0.000 0.471 890 D N 0.069 120.472 120.400 0.004 0.000 2.381 890 D HA 0.141 4.782 4.640 0.002 0.000 0.235 890 D C 0.822 177.123 176.300 0.002 0.000 1.068 890 D CA -0.377 53.625 54.000 0.003 0.000 0.832 890 D CB 1.476 42.276 40.800 -0.000 0.000 1.101 890 D HN -0.121 nan 8.370 nan 0.000 0.515 891 E N 2.099 122.302 120.200 0.004 0.000 2.086 891 E HA -0.260 4.091 4.350 0.002 0.000 0.200 891 E C 1.198 177.801 176.600 0.003 0.000 1.012 891 E CA 1.494 57.896 56.400 0.004 0.000 0.812 891 E CB 0.249 29.953 29.700 0.006 0.000 0.743 891 E HN 0.642 nan 8.360 nan 0.000 0.453 892 E N 0.307 120.509 120.200 0.004 0.000 2.028 892 E HA -0.165 4.186 4.350 0.002 0.000 0.191 892 E C 2.386 178.984 176.600 -0.004 0.000 0.988 892 E CA 0.745 57.147 56.400 0.004 0.000 0.799 892 E CB -0.227 29.479 29.700 0.010 0.000 0.755 892 E HN 0.283 nan 8.360 nan 0.000 0.447 893 L N 1.455 122.672 121.223 -0.010 0.000 2.131 893 L HA -0.201 4.141 4.340 0.002 0.000 0.210 893 L C 2.406 179.271 176.870 -0.010 0.000 1.092 893 L CA 1.149 55.979 54.840 -0.017 0.000 0.759 893 L CB -0.419 41.626 42.059 -0.024 0.000 0.903 893 L HN 0.151 nan 8.230 nan 0.000 0.435 894 N N 0.311 119.008 118.700 -0.005 0.000 2.244 894 N HA -0.236 4.505 4.740 0.002 0.000 0.183 894 N C 1.765 177.274 175.510 -0.001 0.000 1.016 894 N CA 1.235 54.284 53.050 -0.002 0.000 0.866 894 N CB 0.072 38.559 38.487 0.000 0.000 0.980 894 N HN 0.087 nan 8.380 nan 0.000 0.430 895 K N 0.275 120.674 120.400 -0.001 0.000 2.044 895 K HA -0.001 4.320 4.320 0.002 0.000 0.204 895 K C 1.774 178.374 176.600 -0.001 0.000 1.049 895 K CA 0.814 57.102 56.287 0.000 0.000 0.945 895 K CB -0.819 31.682 32.500 0.002 0.000 0.724 895 K HN 0.216 nan 8.250 nan 0.000 0.440 896 L N 0.567 121.788 121.223 -0.003 0.000 2.187 896 L HA 0.069 4.410 4.340 0.002 0.000 0.213 896 L C 1.076 177.943 176.870 -0.005 0.000 1.100 896 L CA 1.701 56.538 54.840 -0.005 0.000 0.765 896 L CB -0.113 41.939 42.059 -0.012 0.000 0.904 896 L HN 0.290 nan 8.230 nan 0.000 0.437 897 L N -0.835 120.385 121.223 -0.005 0.000 3.017 897 L HA 0.283 4.624 4.340 0.002 0.000 0.255 897 L C 1.791 178.660 176.870 -0.001 0.000 1.247 897 L CA 0.316 55.154 54.840 -0.003 0.000 1.038 897 L CB -0.254 41.802 42.059 -0.006 0.000 1.380 897 L HN 0.278 nan 8.230 nan 0.000 0.548 898 G N -0.014 108.786 108.800 -0.000 0.000 2.559 898 G HA2 -0.134 3.828 3.960 0.002 0.000 0.216 898 G HA3 -0.134 3.828 3.960 0.002 0.000 0.216 898 G C 1.294 176.195 174.900 0.001 0.000 1.126 898 G CA 0.148 45.248 45.100 0.001 0.000 0.778 898 G HN 0.297 nan 8.290 nan 0.000 0.543 899 R N -0.246 120.255 120.500 0.002 0.000 2.700 899 R HA 0.339 4.680 4.340 0.002 0.000 0.399 899 R C -1.065 175.237 176.300 0.003 0.000 1.115 899 R CA -0.114 55.988 56.100 0.003 0.000 1.058 899 R CB 1.342 31.644 30.300 0.004 0.000 1.389 899 R HN 0.126 nan 8.270 nan 0.000 0.582 900 V N 0.635 120.551 119.914 0.002 0.000 2.680 900 V HA 0.360 4.481 4.120 0.002 0.000 0.309 900 V C 0.065 176.160 176.094 0.001 0.000 1.052 900 V CA -0.542 61.759 62.300 0.002 0.000 0.908 900 V CB 2.366 34.190 31.823 0.002 0.000 1.001 900 V HN 0.111 nan 8.190 nan 0.000 0.431 901 T N 5.564 120.119 114.554 0.001 0.000 2.770 901 T HA 0.595 4.946 4.350 0.002 0.000 0.283 901 T C -0.247 174.452 174.700 -0.002 0.000 0.988 901 T CA -0.080 62.019 62.100 -0.001 0.000 0.957 901 T CB 0.785 69.653 68.868 -0.001 0.000 0.930 901 T HN 0.380 nan 8.240 nan 0.000 0.443 902 I N 3.371 123.939 120.570 -0.004 0.000 2.287 902 I HA 0.400 4.571 4.170 0.002 0.000 0.290 902 I C 1.062 177.173 176.117 -0.010 0.000 1.069 902 I CA -0.698 60.599 61.300 -0.006 0.000 1.237 902 I CB 0.643 38.639 38.000 -0.007 0.000 1.418 902 I HN 0.714 nan 8.210 nan 0.000 0.481 903 A N 5.485 128.300 122.820 -0.009 0.000 2.567 903 A HA -0.017 4.304 4.320 0.002 0.000 0.236 903 A C 1.083 178.656 177.584 -0.018 0.000 1.088 903 A CA 0.084 52.114 52.037 -0.011 0.000 0.776 903 A CB 0.061 19.056 19.000 -0.009 0.000 1.033 903 A HN 0.792 nan 8.150 nan 0.000 0.513 904 Q N -1.133 118.655 119.800 -0.020 0.000 2.405 904 Q HA -0.234 4.107 4.340 0.002 0.000 0.265 904 Q C 1.079 177.055 176.000 -0.040 0.000 1.096 904 Q CA 1.456 57.242 55.803 -0.029 0.000 0.982 904 Q CB -2.061 26.658 28.738 -0.031 0.000 1.426 904 Q HN 1.189 nan 8.270 nan 0.000 0.527 905 G N -1.328 107.453 108.800 -0.032 0.000 2.796 905 G HA2 0.373 4.335 3.960 0.002 0.000 0.210 905 G HA3 0.373 4.335 3.960 0.002 0.000 0.210 905 G C 0.876 175.758 174.900 -0.030 0.000 1.146 905 G CA 0.900 45.979 45.100 -0.036 0.000 0.779 905 G HN 0.889 nan 8.290 nan 0.000 0.535 906 G N -0.930 107.857 108.800 -0.023 0.000 2.593 906 G HA2 0.148 4.109 3.960 0.002 0.000 0.237 906 G HA3 0.148 4.109 3.960 0.002 0.000 0.237 906 G C -0.079 174.814 174.900 -0.011 0.000 1.312 906 G CA 0.593 45.683 45.100 -0.017 0.000 0.896 906 G HN 1.572 nan 8.290 nan 0.000 0.574 907 V N -3.043 116.867 119.914 -0.007 0.000 3.159 907 V HA 0.819 4.941 4.120 0.002 0.000 0.308 907 V C 0.558 176.651 176.094 -0.001 0.000 1.190 907 V CA -1.304 60.993 62.300 -0.004 0.000 1.037 907 V CB 1.746 33.568 31.823 -0.003 0.000 1.060 907 V HN 1.142 nan 8.190 nan 0.000 0.437 908 L N 1.910 123.134 121.223 0.002 0.000 2.416 908 L HA 0.392 4.733 4.340 0.002 0.000 0.272 908 L C -2.047 174.825 176.870 0.004 0.000 1.161 908 L CA -1.159 53.683 54.840 0.004 0.000 0.845 908 L CB 0.768 42.831 42.059 0.005 0.000 1.119 908 L HN 0.519 nan 8.230 nan 0.000 0.464 909 P HA 0.087 nan 4.420 nan 0.000 0.267 909 P C -0.887 176.416 177.300 0.004 0.000 1.205 909 P CA 0.328 63.431 63.100 0.005 0.000 0.765 909 P CB 0.404 32.108 31.700 0.006 0.000 0.828 910 N N 3.276 121.978 118.700 0.003 0.000 2.999 910 N HA 0.220 4.961 4.740 0.002 0.000 0.244 910 N C -1.956 173.556 175.510 0.002 0.000 1.106 910 N CA -0.263 52.789 53.050 0.003 0.000 1.018 910 N CB 0.654 39.143 38.487 0.003 0.000 1.600 910 N HN 0.113 nan 8.380 nan 0.000 0.621 911 I N 2.238 122.809 120.570 0.002 0.000 2.498 911 I HA 0.297 4.468 4.170 0.002 0.000 0.290 911 I C 0.069 176.187 176.117 0.002 0.000 1.032 911 I CA -0.902 60.400 61.300 0.002 0.000 1.073 911 I CB 1.991 39.992 38.000 0.002 0.000 1.251 911 I HN 0.294 nan 8.210 nan 0.000 0.426 912 Q N 3.266 123.067 119.800 0.002 0.000 2.364 912 Q HA 0.139 4.481 4.340 0.002 0.000 0.267 912 Q C 1.050 177.051 176.000 0.001 0.000 0.999 912 Q CA 0.145 55.949 55.803 0.001 0.000 0.886 912 Q CB 1.095 29.834 28.738 0.001 0.000 1.243 912 Q HN 0.679 nan 8.270 nan 0.000 0.415 913 S N 1.632 117.333 115.700 0.001 0.000 2.359 913 S HA -0.187 4.284 4.470 0.002 0.000 0.222 913 S C 1.916 176.517 174.600 0.001 0.000 1.038 913 S CA 1.728 59.928 58.200 0.001 0.000 1.051 913 S CB -0.485 62.716 63.200 0.001 0.000 0.944 913 S HN 0.682 nan 8.310 nan 0.000 0.433 914 V N 1.469 121.383 119.914 0.001 0.000 2.511 914 V HA -0.199 3.922 4.120 0.002 0.000 0.257 914 V C 1.674 177.769 176.094 0.001 0.000 1.088 914 V CA 1.892 64.192 62.300 0.001 0.000 1.098 914 V CB -0.990 30.834 31.823 0.001 0.000 0.674 914 V HN 0.537 nan 8.190 nan 0.000 0.470 915 L N -0.628 120.596 121.223 0.001 0.000 2.376 915 L HA 0.183 4.524 4.340 0.002 0.000 0.219 915 L C 1.315 178.186 176.870 0.001 0.000 1.133 915 L CA 0.318 55.158 54.840 0.001 0.000 0.816 915 L CB -0.453 41.607 42.059 0.001 0.000 0.933 915 L HN 0.328 nan 8.230 nan 0.000 0.449 916 L N -0.423 120.801 121.223 0.001 0.000 2.466 916 L HA 0.224 4.565 4.340 0.002 0.000 0.257 916 L C -1.635 175.236 176.870 0.001 0.000 1.189 916 L CA -1.881 52.960 54.840 0.001 0.000 0.813 916 L CB -0.563 41.497 42.059 0.001 0.000 1.118 916 L HN -0.169 nan 8.230 nan 0.000 0.471 917 P HA 0.025 nan 4.420 nan 0.000 0.271 917 P C -0.890 176.411 177.300 0.001 0.000 1.228 917 P CA -0.034 63.066 63.100 0.001 0.000 0.797 917 P CB 0.475 32.176 31.700 0.001 0.000 0.914 918 K N 0.000 120.401 120.400 0.001 0.000 2.780 918 K HA 0.000 4.321 4.320 0.002 0.000 0.191 918 K CA 0.000 56.288 56.287 0.001 0.000 0.838 918 K CB 0.000 32.501 32.500 0.001 0.000 1.064 918 K HN 0.000 nan 8.250 nan 0.000 0.543