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 1ten_1_A DATA FIRST_RESID 802 DATA SEQUENCE RLDAPSQIEV KDVTDTTALI TWFKPLAEID GIELTYGIKD VPGDRTTIDL DATA SEQUENCE TEDENQYSIG NLKPDTEYEV SLISRRGDMS SNPAKETFTT 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 802 R HA 0.000 nan 4.340 nan 0.000 0.208 802 R C 0.000 176.303 176.300 0.004 0.000 0.893 802 R CA 0.000 nan 56.100 nan 0.000 0.921 802 R CB 0.000 nan 30.300 nan 0.000 0.687 803 L N 2.222 123.446 121.223 0.002 0.000 2.456 803 L HA -0.008 nan 4.340 nan 0.000 0.272 803 L C -0.603 176.270 176.870 0.006 0.000 1.189 803 L CA -0.568 54.274 54.840 0.004 0.000 0.846 803 L CB 0.802 42.861 42.059 0.000 0.000 1.111 803 L HN 0.388 8.618 8.230 -0.000 0.000 0.475 804 D N 0.465 120.873 120.400 0.013 0.000 2.350 804 D HA -0.023 nan 4.640 nan 0.000 0.249 804 D C -0.763 175.546 176.300 0.014 0.000 1.119 804 D CA -0.503 53.508 54.000 0.018 0.000 0.886 804 D CB 1.989 42.807 40.800 0.030 0.000 1.195 804 D HN 0.085 8.465 8.370 0.016 0.000 0.437 805 A N 4.431 127.256 122.820 0.009 0.000 2.313 805 A HA 0.199 nan 4.320 nan 0.000 0.261 805 A C -2.054 175.536 177.584 0.011 0.000 1.090 805 A CA -1.626 50.407 52.037 -0.007 0.000 0.807 805 A CB -0.689 18.303 19.000 -0.012 0.000 1.055 805 A HN 0.114 8.271 8.150 0.011 0.000 0.492 806 P HA 0.016 nan 4.420 nan 0.000 0.271 806 P C -1.705 175.654 177.300 0.098 0.000 1.218 806 P CA 0.148 63.279 63.100 0.052 0.000 0.780 806 P CB 0.575 32.196 31.700 -0.132 0.000 0.901 807 S N 1.139 116.946 115.700 0.178 0.000 2.704 807 S HA 0.185 nan 4.470 nan 0.000 0.305 807 S C -0.499 174.136 174.600 0.059 0.000 1.107 807 S CA -2.282 55.978 58.200 0.101 0.000 0.993 807 S CB 2.405 65.663 63.200 0.096 0.000 1.110 807 S HN -0.130 8.346 8.310 0.277 0.000 0.534 808 Q N 0.545 120.302 119.800 -0.072 0.000 2.431 808 Q HA -0.353 nan 4.340 nan 0.000 0.344 808 Q C -1.543 174.442 176.000 -0.026 0.000 1.384 808 Q CA 0.901 56.605 55.803 -0.165 0.000 0.984 808 Q CB -0.916 27.505 28.738 -0.528 0.000 1.204 808 Q HN 0.444 8.676 8.270 -0.062 0.000 0.392 809 I N -0.254 120.351 120.570 0.058 0.000 2.416 809 I HA -0.031 nan 4.170 nan 0.000 0.288 809 I C -0.321 175.843 176.117 0.077 0.000 1.051 809 I CA 0.241 61.624 61.300 0.139 0.000 1.375 809 I CB 0.779 38.855 38.000 0.126 0.000 1.407 809 I HN 0.079 8.308 8.210 0.032 0.000 0.516 810 E N 7.180 127.430 120.200 0.083 0.000 2.314 810 E HA 0.391 nan 4.350 nan 0.000 0.272 810 E C -1.917 174.689 176.600 0.010 0.000 0.884 810 E CA -1.483 54.934 56.400 0.030 0.000 0.753 810 E CB 4.252 33.951 29.700 -0.002 0.000 1.213 810 E HN 0.076 8.519 8.360 0.138 0.000 0.432 811 V N 2.114 122.007 119.914 -0.035 0.000 2.398 811 V HA 0.488 nan 4.120 nan 0.000 0.286 811 V C -0.457 175.559 176.094 -0.130 0.000 1.026 811 V CA -1.413 60.798 62.300 -0.149 0.000 0.868 811 V CB -0.346 31.324 31.823 -0.255 0.000 0.982 811 V HN 0.466 8.648 8.190 -0.014 0.000 0.443 812 K N 6.280 126.593 120.400 -0.145 0.000 2.439 812 K HA 0.336 nan 4.320 nan 0.000 0.260 812 K C -1.737 174.791 176.600 -0.119 0.000 1.032 812 K CA -1.820 54.407 56.287 -0.101 0.000 0.882 812 K CB 3.660 36.117 32.500 -0.073 0.000 1.420 812 K HN 0.602 8.743 8.250 -0.182 0.000 0.455 813 D N -2.637 117.713 120.400 -0.083 0.000 2.689 813 D HA -0.316 nan 4.640 nan 0.000 0.237 813 D C -1.762 174.486 176.300 -0.087 0.000 1.148 813 D CA 1.040 54.993 54.000 -0.078 0.000 0.656 813 D CB -1.700 39.049 40.800 -0.085 0.000 1.050 813 D HN 0.332 8.664 8.370 -0.063 0.000 0.426 814 V N -3.748 116.123 119.914 -0.072 0.000 2.530 814 V HA 0.375 nan 4.120 nan 0.000 0.282 814 V C 0.472 176.560 176.094 -0.011 0.000 1.048 814 V CA -0.043 62.226 62.300 -0.051 0.000 0.997 814 V CB 0.395 32.217 31.823 -0.002 0.000 0.987 814 V HN -0.386 7.771 8.190 -0.056 0.000 0.477 815 T N 3.129 117.679 114.554 -0.007 0.000 2.807 815 T HA 0.406 nan 4.350 nan 0.000 0.277 815 T C 0.319 175.038 174.700 0.031 0.000 1.006 815 T CA -1.791 60.312 62.100 0.006 0.000 1.006 815 T CB 2.375 71.236 68.868 -0.011 0.000 1.274 815 T HN 0.253 8.485 8.240 -0.014 0.000 0.569 816 D N -1.504 118.916 120.400 0.033 0.000 2.221 816 D HA -0.165 nan 4.640 nan 0.000 0.204 816 D C 0.337 176.669 176.300 0.053 0.000 0.982 816 D CA 3.233 57.262 54.000 0.049 0.000 0.857 816 D CB 0.219 41.043 40.800 0.039 0.000 0.934 816 D HN 0.253 8.637 8.370 0.023 0.000 0.475 817 T N -10.128 104.442 114.554 0.027 0.000 3.058 817 T HA 0.367 nan 4.350 nan 0.000 0.278 817 T C -0.890 173.797 174.700 -0.022 0.000 0.974 817 T CA -0.807 61.303 62.100 0.017 0.000 0.893 817 T CB 1.001 69.880 68.868 0.019 0.000 1.138 817 T HN -0.640 7.580 8.240 0.014 0.028 0.529 818 T N -1.357 113.174 114.554 -0.039 0.000 2.865 818 T HA 0.825 nan 4.350 nan 0.000 0.294 818 T C -2.655 171.972 174.700 -0.122 0.000 1.119 818 T CA -2.357 59.689 62.100 -0.090 0.000 1.007 818 T CB 3.347 72.160 68.868 -0.091 0.000 1.225 818 T HN -0.484 7.744 8.240 -0.020 0.000 0.515 819 A N -0.939 121.758 122.820 -0.205 0.000 2.605 819 A HA 0.886 nan 4.320 nan 0.000 0.294 819 A C -3.452 173.956 177.584 -0.295 0.000 1.062 819 A CA 0.046 51.898 52.037 -0.308 0.000 0.682 819 A CB 3.425 22.066 19.000 -0.598 0.000 1.278 819 A HN 0.303 8.324 8.150 -0.214 0.000 0.410 820 L N 0.827 121.894 121.223 -0.259 0.000 2.333 820 L HA 0.947 nan 4.340 nan 0.000 0.280 820 L C -2.232 174.544 176.870 -0.157 0.000 1.004 820 L CA -1.673 53.054 54.840 -0.190 0.000 0.820 820 L CB 3.418 45.389 42.059 -0.147 0.000 1.247 820 L HN 0.393 8.466 8.230 -0.262 0.000 0.416 821 I N 6.655 127.197 120.570 -0.046 0.000 2.377 821 I HA 0.714 nan 4.170 nan 0.000 0.293 821 I C -1.300 174.903 176.117 0.143 0.000 0.987 821 I CA -2.297 59.059 61.300 0.092 0.000 1.185 821 I CB 0.628 38.782 38.000 0.256 0.000 1.341 821 I HN 0.862 9.064 8.210 -0.014 0.000 0.455 822 T N 1.452 116.084 114.554 0.131 0.000 2.906 822 T HA 0.879 nan 4.350 nan 0.000 0.295 822 T C -1.857 172.957 174.700 0.189 0.000 1.075 822 T CA -1.792 60.265 62.100 -0.071 0.000 1.005 822 T CB 2.964 71.775 68.868 -0.094 0.000 1.136 822 T HN 0.653 8.992 8.240 0.165 0.000 0.498 823 W N -1.483 119.884 121.300 0.111 0.000 2.923 823 W HA 0.670 nan 4.660 nan 0.000 0.373 823 W C -2.462 174.252 176.519 0.324 0.000 1.205 823 W CA -1.030 56.400 57.345 0.142 0.000 1.180 823 W CB 1.776 31.294 29.460 0.096 0.000 1.477 823 W HN 0.022 7.818 8.180 -0.640 0.000 0.581 824 F N 0.965 121.062 119.950 0.246 0.000 2.421 824 F HA 0.294 nan 4.527 nan 0.000 0.337 824 F C 0.110 176.073 175.800 0.272 0.000 1.105 824 F CA -2.549 55.536 58.000 0.142 0.000 1.049 824 F CB 2.962 42.020 39.000 0.097 0.000 1.139 824 F HN 0.607 9.267 8.300 0.601 0.000 0.479 825 K N 4.489 125.059 120.400 0.284 0.000 2.489 825 K HA -0.039 nan 4.320 nan 0.000 0.278 825 K C -1.917 174.803 176.600 0.201 0.000 1.000 825 K CA -1.188 55.248 56.287 0.248 0.000 1.012 825 K CB 0.113 32.672 32.500 0.098 0.000 0.903 825 K HN 0.284 8.580 8.250 0.076 0.000 0.485 826 P HA -0.120 nan 4.420 nan 0.000 0.269 826 P C -0.966 176.383 177.300 0.083 0.000 1.215 826 P CA -0.358 62.807 63.100 0.109 0.000 0.780 826 P CB 0.560 32.303 31.700 0.071 0.000 0.898 827 L N 0.521 121.786 121.223 0.070 0.000 2.017 827 L HA -0.244 nan 4.340 nan 0.000 0.208 827 L C 0.624 177.516 176.870 0.037 0.000 1.073 827 L CA 1.291 56.162 54.840 0.052 0.000 0.745 827 L CB -1.078 41.010 42.059 0.048 0.000 0.894 827 L HN 0.313 8.923 8.230 0.074 -0.335 0.432 828 A N -2.162 120.679 122.820 0.034 0.000 2.407 828 A HA -0.064 nan 4.320 nan 0.000 0.248 828 A C -0.195 177.405 177.584 0.026 0.000 1.082 828 A CA -0.315 51.738 52.037 0.025 0.000 0.785 828 A CB 0.393 19.406 19.000 0.021 0.000 1.020 828 A HN -0.687 7.486 8.150 0.038 0.000 0.489 829 E N 1.868 122.080 120.200 0.020 0.000 2.392 829 E HA 0.032 nan 4.350 nan 0.000 0.264 829 E C -1.295 175.317 176.600 0.019 0.000 1.024 829 E CA 0.191 56.603 56.400 0.020 0.000 0.903 829 E CB 0.585 30.294 29.700 0.015 0.000 0.963 829 E HN 0.033 8.404 8.360 0.017 0.000 0.432 830 I N -1.542 119.042 120.570 0.023 0.000 2.994 830 I HA 0.438 nan 4.170 nan 0.000 0.306 830 I C -1.388 174.741 176.117 0.020 0.000 1.195 830 I CA -1.608 59.704 61.300 0.020 0.000 1.001 830 I CB 3.360 41.374 38.000 0.024 0.000 1.244 830 I HN -0.094 8.131 8.210 0.025 0.000 0.437 831 D N -0.076 120.333 120.400 0.014 0.000 2.162 831 D HA 0.078 nan 4.640 nan 0.000 0.203 831 D C 0.048 176.360 176.300 0.020 0.000 0.967 831 D CA 2.039 56.048 54.000 0.014 0.000 0.840 831 D CB 1.347 42.151 40.800 0.008 0.000 0.972 831 D HN 0.236 8.611 8.370 0.009 0.000 0.482 832 G N -4.640 104.169 108.800 0.016 0.000 2.490 832 G HA2 0.288 nan 3.960 nan 0.000 0.308 832 G HA3 0.288 nan 3.960 nan 0.000 0.308 832 G C -3.034 171.864 174.900 -0.003 0.000 1.286 832 G CA 0.223 45.334 45.100 0.019 0.000 0.825 832 G HN -0.754 7.541 8.290 0.009 0.000 0.479 833 I N -1.244 119.313 120.570 -0.021 0.000 2.582 833 I HA 0.568 nan 4.170 nan 0.000 0.292 833 I C -1.900 174.148 176.117 -0.115 0.000 1.066 833 I CA -2.348 58.894 61.300 -0.096 0.000 1.053 833 I CB 3.224 41.132 38.000 -0.152 0.000 1.241 833 I HN -0.221 7.987 8.210 -0.003 0.000 0.421 834 E N 5.499 125.622 120.200 -0.129 0.000 2.151 834 E HA 0.662 nan 4.350 nan 0.000 0.275 834 E C -1.882 174.627 176.600 -0.151 0.000 0.936 834 E CA -1.426 54.905 56.400 -0.115 0.000 0.777 834 E CB 2.318 31.970 29.700 -0.080 0.000 1.108 834 E HN 0.493 8.773 8.360 -0.133 0.000 0.401 835 L N 6.016 127.149 121.223 -0.149 0.000 2.305 835 L HA 0.607 nan 4.340 nan 0.000 0.284 835 L C -2.169 174.692 176.870 -0.014 0.000 1.013 835 L CA -1.259 53.508 54.840 -0.122 0.000 0.819 835 L CB 2.601 44.562 42.059 -0.164 0.000 1.227 835 L HN 0.674 8.819 8.230 -0.141 0.000 0.417 836 T N 8.664 123.236 114.554 0.030 0.000 2.807 836 T HA 0.834 nan 4.350 nan 0.000 0.279 836 T C -1.691 173.112 174.700 0.172 0.000 0.993 836 T CA -0.558 61.569 62.100 0.046 0.000 0.970 836 T CB 1.305 70.168 68.868 -0.007 0.000 0.950 836 T HN 0.802 9.049 8.240 0.012 0.000 0.441 837 Y N 1.796 122.149 120.300 0.088 0.000 2.581 837 Y HA 0.945 nan 4.550 nan 0.000 0.345 837 Y C -2.612 173.390 175.900 0.171 0.000 1.036 837 Y CA -2.978 55.220 58.100 0.163 0.000 1.042 837 Y CB 2.992 41.588 38.460 0.227 0.000 1.289 837 Y HN 0.739 8.926 8.280 -0.154 0.000 0.471 838 G N -2.489 106.524 108.800 0.355 0.000 2.356 838 G HA2 0.282 nan 3.960 nan 0.000 0.294 838 G HA3 0.282 nan 3.960 nan 0.000 0.294 838 G C -2.894 172.061 174.900 0.093 0.000 1.423 838 G CA 0.339 45.571 45.100 0.221 0.000 0.806 838 G HN 0.090 8.642 8.290 0.436 0.000 0.527 839 I N 0.686 121.136 120.570 -0.200 0.000 2.598 839 I HA -0.327 nan 4.170 nan 0.000 0.284 839 I C 0.802 176.761 176.117 -0.263 0.000 1.140 839 I CA 1.177 62.161 61.300 -0.527 0.000 1.420 839 I CB -0.117 37.624 38.000 -0.432 0.000 1.387 839 I HN 0.297 8.812 8.210 -0.096 -0.362 0.553 840 K N 8.884 129.127 120.400 -0.262 0.000 2.034 840 K HA -0.477 nan 4.320 nan 0.000 0.214 840 K C 0.910 177.447 176.600 -0.104 0.000 1.051 840 K CA 3.855 60.059 56.287 -0.138 0.000 0.931 840 K CB 0.048 32.474 32.500 -0.124 0.000 0.715 840 K HN 0.267 8.291 8.250 -0.377 0.000 0.446 841 D N -5.681 114.650 120.400 -0.116 0.000 2.358 841 D HA 0.076 nan 4.640 nan 0.000 0.224 841 D C -0.304 175.950 176.300 -0.076 0.000 1.123 841 D CA -0.292 53.659 54.000 -0.082 0.000 0.833 841 D CB -0.682 40.075 40.800 -0.072 0.000 0.946 841 D HN 0.038 8.321 8.370 -0.144 0.000 0.505 842 V N 1.690 121.552 119.914 -0.088 0.000 2.275 842 V HA 0.381 nan 4.120 nan 0.000 0.272 842 V C -1.114 174.946 176.094 -0.057 0.000 1.028 842 V CA -2.724 59.534 62.300 -0.070 0.000 0.810 842 V CB -0.114 31.661 31.823 -0.080 0.000 1.043 842 V HN -0.447 7.502 8.190 -0.109 0.175 0.453 843 P HA -0.125 nan 4.420 nan 0.000 0.217 843 P C 0.270 177.548 177.300 -0.036 0.000 1.148 843 P CA 2.140 65.218 63.100 -0.037 0.000 0.828 843 P CB 0.229 31.911 31.700 -0.030 0.000 0.783 844 G N -4.719 104.059 108.800 -0.035 0.000 2.813 844 G HA2 -0.122 nan 3.960 nan 0.000 0.209 844 G HA3 -0.122 nan 3.960 nan 0.000 0.209 844 G C -0.712 174.165 174.900 -0.039 0.000 1.150 844 G CA -0.469 44.611 45.100 -0.033 0.000 0.785 844 G HN -0.357 7.890 8.290 -0.035 0.022 0.535 845 D N 1.239 121.613 120.400 -0.044 0.000 2.483 845 D HA -0.013 nan 4.640 nan 0.000 0.220 845 D C -1.159 175.104 176.300 -0.062 0.000 1.173 845 D CA -0.665 53.307 54.000 -0.046 0.000 0.964 845 D CB -0.395 40.381 40.800 -0.040 0.000 1.046 845 D HN -0.468 7.718 8.370 -0.046 0.157 0.517 846 R N 3.804 124.253 120.500 -0.086 0.000 2.500 846 R HA 0.318 nan 4.340 nan 0.000 0.299 846 R C -0.593 175.598 176.300 -0.183 0.000 1.038 846 R CA -1.548 54.481 56.100 -0.119 0.000 0.903 846 R CB 1.570 31.827 30.300 -0.073 0.000 1.177 846 R HN -0.544 7.679 8.270 -0.078 0.000 0.455 847 T N 7.902 122.243 114.554 -0.356 0.000 2.767 847 T HA 0.318 nan 4.350 nan 0.000 0.284 847 T C -1.187 173.353 174.700 -0.267 0.000 0.973 847 T CA -0.596 61.285 62.100 -0.365 0.000 0.996 847 T CB 1.780 70.282 68.868 -0.609 0.000 0.927 847 T HN 0.518 8.455 8.240 -0.505 0.000 0.456 848 T N 7.289 121.766 114.554 -0.129 0.000 2.797 848 T HA 0.593 nan 4.350 nan 0.000 0.279 848 T C -1.057 173.608 174.700 -0.059 0.000 0.991 848 T CA -0.579 61.476 62.100 -0.076 0.000 0.979 848 T CB 0.822 69.653 68.868 -0.062 0.000 0.943 848 T HN 0.320 8.495 8.240 -0.108 0.000 0.444 849 I N 6.249 126.773 120.570 -0.076 0.000 2.404 849 I HA 0.240 nan 4.170 nan 0.000 0.293 849 I C -1.453 174.590 176.117 -0.124 0.000 0.992 849 I CA -2.647 58.578 61.300 -0.125 0.000 1.149 849 I CB 2.133 39.933 38.000 -0.333 0.000 1.315 849 I HN 0.912 9.076 8.210 -0.076 0.000 0.446 850 D N 6.768 127.119 120.400 -0.081 0.000 2.329 850 D HA 0.431 nan 4.640 nan 0.000 0.232 850 D C -1.134 175.142 176.300 -0.041 0.000 1.088 850 D CA -0.394 53.572 54.000 -0.057 0.000 0.835 850 D CB 0.797 41.579 40.800 -0.030 0.000 1.078 850 D HN 0.121 8.456 8.370 -0.060 0.000 0.495 851 L N 3.664 124.870 121.223 -0.029 0.000 2.375 851 L HA 0.715 nan 4.340 nan 0.000 0.268 851 L C 0.671 177.573 176.870 0.053 0.000 1.058 851 L CA -1.489 53.371 54.840 0.035 0.000 0.803 851 L CB 1.605 43.733 42.059 0.114 0.000 1.212 851 L HN 0.786 8.986 8.230 -0.049 0.000 0.451 852 T N -2.070 112.529 114.554 0.074 0.000 2.874 852 T HA 0.330 nan 4.350 nan 0.000 0.281 852 T C 1.467 176.218 174.700 0.084 0.000 0.994 852 T CA -1.097 61.040 62.100 0.062 0.000 1.015 852 T CB 1.078 69.976 68.868 0.050 0.000 1.028 852 T HN 0.126 8.715 8.240 0.088 -0.296 0.523 853 E N 0.609 120.850 120.200 0.068 0.000 2.267 853 E HA -0.425 nan 4.350 nan 0.000 0.197 853 E C 0.950 177.603 176.600 0.088 0.000 0.998 853 E CA 3.160 59.608 56.400 0.080 0.000 0.830 853 E CB -0.589 29.142 29.700 0.053 0.000 0.751 853 E HN 0.273 8.663 8.360 0.050 0.000 0.491 854 D N -2.171 118.269 120.400 0.067 0.000 2.234 854 D HA -0.227 nan 4.640 nan 0.000 0.205 854 D C 0.555 176.881 176.300 0.044 0.000 0.962 854 D CA 1.015 55.040 54.000 0.042 0.000 0.855 854 D CB -0.599 40.218 40.800 0.027 0.000 0.951 854 D HN 0.163 8.521 8.370 0.060 0.048 0.500 855 E N 0.622 120.878 120.200 0.093 0.000 2.316 855 E HA -0.033 nan 4.350 nan 0.000 0.275 855 E C -0.512 176.126 176.600 0.064 0.000 1.029 855 E CA 0.232 56.687 56.400 0.092 0.000 0.871 855 E CB 0.606 30.412 29.700 0.175 0.000 1.022 855 E HN -0.551 7.878 8.360 0.115 0.000 0.418 856 N N 2.437 120.979 118.700 -0.262 0.000 2.160 856 N HA -0.028 nan 4.740 nan 0.000 0.226 856 N C -1.748 172.896 175.510 -1.443 0.000 1.256 856 N CA 0.234 52.780 53.050 -0.840 0.000 0.890 856 N CB 1.576 39.768 38.487 -0.492 0.000 1.116 856 N HN 0.331 8.583 8.380 -0.213 0.000 0.517 857 Q N -4.684 114.578 119.800 -0.898 0.000 2.482 857 Q HA 0.549 nan 4.340 nan 0.000 0.286 857 Q C -2.564 173.412 176.000 -0.040 0.000 1.007 857 Q CA -1.272 54.178 55.803 -0.588 0.000 0.801 857 Q CB 3.647 32.195 28.738 -0.317 0.000 1.455 857 Q HN -0.483 7.507 8.270 -0.467 0.000 0.398 858 Y N 2.638 122.931 120.300 -0.013 0.000 2.442 858 Y HA 0.223 nan 4.550 nan 0.000 0.330 858 Y C -2.505 173.384 175.900 -0.018 0.000 1.100 858 Y CA -0.264 57.877 58.100 0.069 0.000 1.034 858 Y CB 3.844 42.437 38.460 0.222 0.000 1.285 858 Y HN 0.608 8.951 8.280 0.106 0.000 0.440 859 S N 5.274 120.589 115.700 -0.641 0.000 2.442 859 S HA 0.610 nan 4.470 nan 0.000 0.297 859 S C -0.576 173.658 174.600 -0.609 0.000 1.131 859 S CA -1.219 56.695 58.200 -0.476 0.000 1.092 859 S CB 0.527 63.520 63.200 -0.345 0.000 0.998 859 S HN 0.060 7.837 8.310 -0.888 0.000 0.478 860 I N 8.120 128.455 120.570 -0.392 0.000 2.441 860 I HA 0.287 nan 4.170 nan 0.000 0.295 860 I C -1.549 174.432 176.117 -0.226 0.000 0.994 860 I CA -0.818 60.279 61.300 -0.338 0.000 1.144 860 I CB 2.834 40.572 38.000 -0.437 0.000 1.314 860 I HN 0.780 8.797 8.210 -0.323 0.000 0.445 861 G N 2.576 111.293 108.800 -0.138 0.000 2.818 861 G HA2 0.118 nan 3.960 nan 0.000 0.286 861 G HA3 0.118 nan 3.960 nan 0.000 0.286 861 G C -1.214 173.677 174.900 -0.014 0.000 1.364 861 G CA -0.901 44.153 45.100 -0.076 0.000 0.938 861 G HN -0.185 8.045 8.290 -0.101 0.000 0.490 862 N N -2.893 115.810 118.700 0.005 0.000 2.735 862 N HA -0.474 nan 4.740 nan 0.000 0.248 862 N C -0.759 174.794 175.510 0.073 0.000 1.083 862 N CA 1.174 54.250 53.050 0.044 0.000 0.703 862 N CB -1.417 37.107 38.487 0.063 0.000 1.005 862 N HN 0.176 8.550 8.380 -0.009 0.000 0.550 863 L N -2.834 118.413 121.223 0.039 0.000 2.454 863 L HA 0.214 nan 4.340 nan 0.000 0.256 863 L C 0.441 177.399 176.870 0.146 0.000 1.136 863 L CA -0.384 54.497 54.840 0.068 0.000 0.804 863 L CB 1.137 43.106 42.059 -0.149 0.000 1.181 863 L HN -0.183 7.948 8.230 0.004 0.101 0.469 864 K N 0.874 121.438 120.400 0.273 0.000 2.234 864 K HA 0.381 nan 4.320 nan 0.000 0.282 864 K C -2.057 174.654 176.600 0.184 0.000 1.039 864 K CA -2.844 53.563 56.287 0.200 0.000 0.928 864 K CB 0.620 33.229 32.500 0.183 0.000 1.039 864 K HN 0.184 8.728 8.250 0.490 0.000 0.470 865 P HA -0.064 nan 4.420 nan 0.000 0.272 865 P C -0.813 176.538 177.300 0.086 0.000 1.223 865 P CA 0.367 63.523 63.100 0.094 0.000 0.784 865 P CB 0.474 32.211 31.700 0.062 0.000 0.923 866 D N -0.989 119.459 120.400 0.080 0.000 2.686 866 D HA -0.430 nan 4.640 nan 0.000 0.235 866 D C -1.456 174.870 176.300 0.043 0.000 1.160 866 D CA 1.475 55.509 54.000 0.057 0.000 0.645 866 D CB -0.472 40.349 40.800 0.036 0.000 1.039 866 D HN 0.477 8.823 8.370 0.085 0.076 0.423 867 T N 0.044 114.641 114.554 0.071 0.000 2.886 867 T HA 0.228 nan 4.350 nan 0.000 0.292 867 T C -1.665 173.011 174.700 -0.040 0.000 1.012 867 T CA -0.678 61.415 62.100 -0.012 0.000 0.982 867 T CB 3.562 72.417 68.868 -0.021 0.000 1.018 867 T HN -0.531 7.787 8.240 0.130 0.000 0.451 868 E N 5.462 125.568 120.200 -0.157 0.000 2.259 868 E HA 0.395 nan 4.350 nan 0.000 0.281 868 E C -1.077 175.293 176.600 -0.384 0.000 1.037 868 E CA -0.227 56.065 56.400 -0.181 0.000 0.854 868 E CB 1.109 30.732 29.700 -0.128 0.000 1.051 868 E HN 0.436 8.700 8.360 -0.160 0.000 0.409 869 Y N 5.695 125.699 120.300 -0.494 0.000 2.562 869 Y HA 0.638 nan 4.550 nan 0.000 0.343 869 Y C -1.728 173.939 175.900 -0.389 0.000 1.025 869 Y CA -1.345 56.435 58.100 -0.533 0.000 1.082 869 Y CB 4.343 42.191 38.460 -1.019 0.000 1.264 869 Y HN 0.906 8.956 8.280 -0.384 0.000 0.478 870 E N 0.037 120.249 120.200 0.019 0.000 2.238 870 E HA 0.817 nan 4.350 nan 0.000 0.267 870 E C -2.128 174.616 176.600 0.239 0.000 0.887 870 E CA -2.280 54.181 56.400 0.100 0.000 0.769 870 E CB 4.256 33.986 29.700 0.050 0.000 1.187 870 E HN 0.390 8.804 8.360 0.090 0.000 0.416 871 V N -0.268 119.804 119.914 0.263 0.000 2.735 871 V HA 0.915 nan 4.120 nan 0.000 0.310 871 V C -2.184 173.994 176.094 0.140 0.000 1.061 871 V CA -2.958 59.501 62.300 0.265 0.000 0.913 871 V CB 2.580 34.588 31.823 0.308 0.000 1.005 871 V HN 0.649 8.974 8.190 0.225 0.000 0.428 872 S N 2.316 118.068 115.700 0.087 0.000 2.538 872 S HA 0.890 nan 4.470 nan 0.000 0.288 872 S C -2.178 172.399 174.600 -0.039 0.000 1.108 872 S CA -1.579 56.634 58.200 0.021 0.000 0.971 872 S CB 2.493 65.703 63.200 0.017 0.000 1.041 872 S HN 0.426 8.799 8.310 0.106 0.000 0.483 873 L N 6.295 127.464 121.223 -0.091 0.000 2.386 873 L HA 0.799 nan 4.340 nan 0.000 0.271 873 L C -1.831 174.951 176.870 -0.146 0.000 0.993 873 L CA -0.149 54.580 54.840 -0.184 0.000 0.819 873 L CB 3.711 45.572 42.059 -0.331 0.000 1.294 873 L HN 0.565 8.754 8.230 -0.067 0.000 0.414 874 I N 1.763 122.245 120.570 -0.147 0.000 2.582 874 I HA 0.368 nan 4.170 nan 0.000 0.292 874 I C -1.454 174.600 176.117 -0.105 0.000 1.066 874 I CA -1.225 60.015 61.300 -0.100 0.000 1.053 874 I CB 3.868 41.826 38.000 -0.071 0.000 1.241 874 I HN 0.584 8.691 8.210 -0.171 0.000 0.421 875 S N 6.550 122.205 115.700 -0.075 0.000 2.586 875 S HA 0.581 nan 4.470 nan 0.000 0.274 875 S C -1.311 173.269 174.600 -0.034 0.000 1.281 875 S CA 0.521 58.690 58.200 -0.051 0.000 1.035 875 S CB 0.755 63.939 63.200 -0.026 0.000 0.962 875 S HN 0.554 8.827 8.310 -0.063 0.000 0.512 876 R N 1.378 121.864 120.500 -0.024 0.000 2.744 876 R HA 0.712 nan 4.340 nan 0.000 0.279 876 R C -2.183 174.113 176.300 -0.006 0.000 0.977 876 R CA -1.479 54.611 56.100 -0.017 0.000 0.906 876 R CB 3.733 34.021 30.300 -0.020 0.000 1.197 876 R HN 0.610 8.868 8.270 -0.019 0.000 0.463 877 R N 1.988 122.485 120.500 -0.005 0.000 2.912 877 R HA 0.123 nan 4.340 nan 0.000 0.278 877 R C -0.432 175.867 176.300 -0.002 0.000 1.533 877 R CA -0.606 55.494 56.100 -0.000 0.000 1.061 877 R CB 2.016 32.318 30.300 0.003 0.000 1.313 877 R HN 0.611 8.877 8.270 -0.007 0.000 0.443 878 G N 8.745 117.544 108.800 -0.002 0.000 2.602 878 G HA2 -0.544 nan 3.960 nan 0.000 0.310 878 G HA3 -0.544 nan 3.960 nan 0.000 0.310 878 G C -0.475 174.422 174.900 -0.004 0.000 1.183 878 G CA 1.626 46.725 45.100 -0.002 0.000 0.979 878 G HN 0.899 9.581 8.290 -0.001 -0.393 0.545 879 D N 3.263 123.660 120.400 -0.004 0.000 2.234 879 D HA -0.034 nan 4.640 nan 0.000 0.205 879 D C 0.445 176.742 176.300 -0.006 0.000 0.962 879 D CA 1.760 55.757 54.000 -0.005 0.000 0.855 879 D CB 0.012 40.810 40.800 -0.003 0.000 0.951 879 D HN 0.165 8.533 8.370 -0.003 0.000 0.500 880 M N 0.468 120.064 119.600 -0.005 0.000 2.342 880 M HA 0.280 nan 4.480 nan 0.000 0.332 880 M C -1.202 175.093 176.300 -0.009 0.000 1.166 880 M CA -0.302 54.995 55.300 -0.006 0.000 1.086 880 M CB 1.620 34.218 32.600 -0.004 0.000 1.541 880 M HN -0.239 8.008 8.290 -0.004 0.041 0.462 881 S N -1.415 114.279 115.700 -0.011 0.000 2.564 881 S HA 0.648 nan 4.470 nan 0.000 0.274 881 S C -0.933 173.658 174.600 -0.015 0.000 1.124 881 S CA -1.837 56.353 58.200 -0.017 0.000 0.869 881 S CB 3.690 66.878 63.200 -0.020 0.000 1.105 881 S HN -0.074 8.230 8.310 -0.010 0.000 0.472 882 S N 1.585 117.273 115.700 -0.020 0.000 2.652 882 S HA 0.153 nan 4.470 nan 0.000 0.267 882 S C -0.065 174.524 174.600 -0.019 0.000 1.201 882 S CA -0.601 57.589 58.200 -0.016 0.000 0.996 882 S CB 0.983 64.172 63.200 -0.019 0.000 1.054 882 S HN 0.313 8.607 8.310 -0.026 0.000 0.561 883 N N -0.205 118.486 118.700 -0.015 0.000 2.525 883 N HA 0.240 nan 4.740 nan 0.000 0.271 883 N C -2.009 173.489 175.510 -0.021 0.000 1.194 883 N CA -1.340 51.701 53.050 -0.015 0.000 0.964 883 N CB -0.219 38.263 38.487 -0.009 0.000 1.126 883 N HN 0.231 8.605 8.380 -0.011 0.000 0.452 884 P HA 0.085 nan 4.420 nan 0.000 0.279 884 P C -1.944 175.344 177.300 -0.020 0.000 1.239 884 P CA -0.592 62.491 63.100 -0.028 0.000 0.789 884 P CB 0.673 32.359 31.700 -0.023 0.000 0.933 885 A N 3.130 125.934 122.820 -0.027 0.000 2.303 885 A HA 0.335 nan 4.320 nan 0.000 0.320 885 A C -1.691 175.892 177.584 -0.002 0.000 1.192 885 A CA -0.944 51.085 52.037 -0.013 0.000 0.821 885 A CB 2.269 21.259 19.000 -0.017 0.000 1.188 885 A HN 0.296 8.420 8.150 -0.044 0.000 0.492 886 K N 2.821 123.231 120.400 0.017 0.000 2.318 886 K HA 0.794 nan 4.320 nan 0.000 0.249 886 K C -1.200 175.435 176.600 0.058 0.000 0.942 886 K CA -1.002 55.308 56.287 0.039 0.000 0.808 886 K CB 2.950 35.471 32.500 0.035 0.000 1.189 886 K HN 0.304 8.564 8.250 0.016 0.000 0.428 887 E N -0.308 119.948 120.200 0.094 0.000 2.383 887 E HA 0.418 nan 4.350 nan 0.000 0.275 887 E C -1.813 174.888 176.600 0.169 0.000 0.918 887 E CA -1.059 55.413 56.400 0.120 0.000 0.764 887 E CB 4.909 34.689 29.700 0.134 0.000 1.252 887 E HN 0.330 8.756 8.360 0.110 0.000 0.449 888 T N -2.027 112.624 114.554 0.162 0.000 2.932 888 T HA 0.931 nan 4.350 nan 0.000 0.289 888 T C -1.198 173.664 174.700 0.270 0.000 1.039 888 T CA -1.925 60.267 62.100 0.153 0.000 1.024 888 T CB 1.390 70.297 68.868 0.065 0.000 1.090 888 T HN 0.033 8.355 8.240 0.137 0.000 0.496 889 F N -4.736 115.277 119.950 0.104 0.000 2.711 889 F HA 0.444 nan 4.527 nan 0.000 0.313 889 F C -2.388 173.487 175.800 0.125 0.000 1.141 889 F CA -1.930 56.124 58.000 0.091 0.000 0.941 889 F CB 1.004 40.046 39.000 0.071 0.000 1.349 889 F HN 0.017 8.262 8.300 -0.091 0.000 0.464 890 T N 0.620 115.328 114.554 0.256 0.000 2.886 890 T HA 0.544 nan 4.350 nan 0.000 0.292 890 T C -0.920 173.922 174.700 0.237 0.000 1.012 890 T CA -1.472 60.715 62.100 0.146 0.000 0.982 890 T CB 1.457 70.376 68.868 0.085 0.000 1.018 890 T HN -0.247 8.199 8.240 0.342 0.000 0.451 891 T N 0.000 114.685 114.554 0.218 0.000 3.816 891 T HA 0.000 nan 4.350 nan 0.000 0.228 891 T CA 0.000 62.215 62.100 0.192 0.000 1.349 891 T CB 0.000 68.986 68.868 0.196 0.000 0.612 891 T HN 0.000 8.364 8.240 0.207 0.000 0.658