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 2qwq_1_B DATA FIRST_RESID 813 DATA SEQUENCE DPEKLKILEW IEGKERNIRA LLSTMHTVLW AGETKWKPVG MADLVTPEQV DATA SEQUENCE KKVYRKAVLV VHPCKATGQP YEQYAKMIFM ELNDAWSEFE NQ 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 813 D HA 0.000 nan 4.640 nan 0.000 0.175 813 D C 0.000 176.310 176.300 0.017 0.000 2.045 813 D CA 0.000 54.027 54.000 0.045 0.000 0.868 813 D CB 0.000 40.847 40.800 0.078 0.000 0.688 814 P HA -0.052 nan 4.420 nan 0.000 0.218 814 P C 1.130 178.377 177.300 -0.089 0.000 1.149 814 P CA 0.956 64.037 63.100 -0.031 0.000 0.817 814 P CB 0.387 32.073 31.700 -0.023 0.000 0.785 815 E N -0.310 119.799 120.200 -0.152 0.000 2.112 815 E HA -0.132 4.217 4.350 -0.002 0.000 0.190 815 E C 1.919 178.258 176.600 -0.435 0.000 0.979 815 E CA 0.897 57.060 56.400 -0.395 0.000 0.814 815 E CB -0.078 29.206 29.700 -0.693 0.000 0.762 815 E HN 0.288 nan 8.360 nan 0.000 0.460 816 K N 0.572 120.861 120.400 -0.185 0.000 2.116 816 K HA -0.073 4.246 4.320 -0.002 0.000 0.203 816 K C 2.271 178.881 176.600 0.016 0.000 1.052 816 K CA 0.239 56.528 56.287 0.004 0.000 0.952 816 K CB 0.012 32.609 32.500 0.163 0.000 0.729 816 K HN -0.022 nan 8.250 nan 0.000 0.446 817 L N 2.032 123.256 121.223 0.000 0.000 2.083 817 L HA -0.172 4.167 4.340 -0.002 0.000 0.209 817 L C 2.208 179.087 176.870 0.015 0.000 1.083 817 L CA 1.755 56.605 54.840 0.016 0.000 0.752 817 L CB -0.322 41.742 42.059 0.008 0.000 0.899 817 L HN 0.081 nan 8.230 nan 0.000 0.433 818 K N -0.380 120.003 120.400 -0.028 0.000 2.001 818 K HA -0.221 4.098 4.320 -0.002 0.000 0.214 818 K C 2.072 178.688 176.600 0.027 0.000 1.050 818 K CA 2.425 58.690 56.287 -0.036 0.000 0.934 818 K CB -0.329 32.096 32.500 -0.125 0.000 0.718 818 K HN 0.372 nan 8.250 nan 0.000 0.443 819 I N 0.898 121.476 120.570 0.014 0.000 2.252 819 I HA -0.267 3.902 4.170 -0.002 0.000 0.245 819 I C 2.118 178.401 176.117 0.277 0.000 1.102 819 I CA 0.954 62.340 61.300 0.144 0.000 1.385 819 I CB -0.096 37.960 38.000 0.094 0.000 1.064 819 I HN 0.154 nan 8.210 nan 0.000 0.414 820 L N 0.100 121.421 121.223 0.164 0.000 2.201 820 L HA -0.161 4.178 4.340 -0.002 0.000 0.212 820 L C 2.339 179.278 176.870 0.115 0.000 1.105 820 L CA 1.190 56.111 54.840 0.136 0.000 0.775 820 L CB -0.357 41.759 42.059 0.095 0.000 0.913 820 L HN 0.252 nan 8.230 nan 0.000 0.440 821 E N -1.116 119.157 120.200 0.122 0.000 2.076 821 E HA -0.223 4.125 4.350 -0.002 0.000 0.190 821 E C 1.799 178.482 176.600 0.139 0.000 0.979 821 E CA 0.934 57.395 56.400 0.100 0.000 0.807 821 E CB -0.139 29.608 29.700 0.079 0.000 0.761 821 E HN 0.462 nan 8.360 nan 0.000 0.454 822 W N 1.734 123.022 121.300 -0.021 0.000 2.333 822 W HA -0.218 4.441 4.660 -0.002 0.000 0.316 822 W C 1.709 178.220 176.519 -0.013 0.000 1.215 822 W CA 1.650 58.979 57.345 -0.027 0.000 1.278 822 W CB -0.410 29.026 29.460 -0.041 0.000 1.154 822 W HN -0.052 nan 8.180 nan 0.000 0.486 823 I N 0.546 121.085 120.570 -0.052 0.000 2.194 823 I HA -0.342 3.827 4.170 -0.002 0.000 0.246 823 I C 2.639 178.653 176.117 -0.172 0.000 1.093 823 I CA 1.806 62.964 61.300 -0.237 0.000 1.355 823 I CB -0.708 37.275 38.000 -0.028 0.000 1.046 823 I HN 0.061 nan 8.210 nan 0.000 0.413 824 E N 0.769 120.930 120.200 -0.065 0.000 2.031 824 E HA -0.186 4.163 4.350 -0.002 0.000 0.193 824 E C 2.264 178.824 176.600 -0.065 0.000 0.994 824 E CA 1.673 58.046 56.400 -0.045 0.000 0.800 824 E CB -0.381 29.316 29.700 -0.005 0.000 0.752 824 E HN 0.572 nan 8.360 nan 0.000 0.447 825 G N 1.045 109.805 108.800 -0.066 0.000 2.448 825 G HA2 -0.173 3.786 3.960 -0.002 0.000 0.218 825 G HA3 -0.173 3.786 3.960 -0.002 0.000 0.218 825 G C 1.483 176.324 174.900 -0.097 0.000 1.135 825 G CA 0.218 45.282 45.100 -0.060 0.000 0.784 825 G HN 0.084 nan 8.290 nan 0.000 0.543 826 K N 0.596 120.889 120.400 -0.178 0.000 2.426 826 K HA 0.060 4.379 4.320 -0.002 0.000 0.193 826 K C 0.461 176.958 176.600 -0.172 0.000 1.028 826 K CA 0.196 56.356 56.287 -0.212 0.000 1.047 826 K CB 0.299 32.562 32.500 -0.395 0.000 0.821 826 K HN 0.298 nan 8.250 nan 0.000 0.513 827 E N 0.727 120.841 120.200 -0.144 0.000 2.586 827 E HA -0.253 4.096 4.350 -0.002 0.000 0.259 827 E C -0.375 176.167 176.600 -0.096 0.000 1.107 827 E CA 0.421 56.762 56.400 -0.098 0.000 0.754 827 E CB -1.754 27.906 29.700 -0.068 0.000 1.335 827 E HN 0.400 nan 8.360 nan 0.000 0.411 828 R N -0.380 120.042 120.500 -0.130 0.000 3.516 828 R HA -0.232 4.107 4.340 -0.002 0.000 0.271 828 R C -0.387 175.862 176.300 -0.085 0.000 1.098 828 R CA 1.091 57.125 56.100 -0.111 0.000 0.732 828 R CB -1.787 28.469 30.300 -0.072 0.000 1.152 828 R HN 0.387 nan 8.270 nan 0.000 0.455 829 N N 0.422 119.060 118.700 -0.103 0.000 2.500 829 N HA 0.109 4.848 4.740 -0.002 0.000 0.236 829 N C 1.356 176.819 175.510 -0.078 0.000 1.022 829 N CA -0.273 52.736 53.050 -0.068 0.000 0.935 829 N CB 0.604 39.056 38.487 -0.059 0.000 1.147 829 N HN 0.275 nan 8.380 nan 0.000 0.512 830 I N 3.846 124.377 120.570 -0.065 0.000 2.145 830 I HA -0.336 3.833 4.170 -0.002 0.000 0.244 830 I C 2.077 178.170 176.117 -0.040 0.000 1.075 830 I CA 1.752 63.015 61.300 -0.062 0.000 1.332 830 I CB 0.028 37.961 38.000 -0.112 0.000 1.033 830 I HN 0.598 nan 8.210 nan 0.000 0.410 831 R N 0.225 120.684 120.500 -0.068 0.000 2.091 831 R HA -0.161 4.178 4.340 -0.002 0.000 0.238 831 R C 2.334 178.651 176.300 0.028 0.000 1.136 831 R CA 1.615 57.704 56.100 -0.018 0.000 0.959 831 R CB -0.691 29.594 30.300 -0.025 0.000 0.856 831 R HN 0.556 nan 8.270 nan 0.000 0.437 832 A N 0.744 123.562 122.820 -0.003 0.000 1.930 832 A HA -0.107 4.212 4.320 -0.002 0.000 0.217 832 A C 2.114 179.706 177.584 0.013 0.000 1.175 832 A CA 1.118 53.154 52.037 -0.002 0.000 0.627 832 A CB -0.398 18.572 19.000 -0.050 0.000 0.815 832 A HN 0.182 nan 8.150 nan 0.000 0.443 833 L N -0.786 120.414 121.223 -0.038 0.000 2.072 833 L HA -0.110 4.229 4.340 -0.002 0.000 0.205 833 L C 2.538 179.597 176.870 0.315 0.000 1.079 833 L CA 0.843 55.675 54.840 -0.013 0.000 0.752 833 L CB -0.486 41.455 42.059 -0.197 0.000 0.906 833 L HN 0.354 nan 8.230 nan 0.000 0.436 834 L N -0.390 120.977 121.223 0.239 0.000 2.027 834 L HA -0.172 4.167 4.340 -0.002 0.000 0.206 834 L C 2.683 179.786 176.870 0.387 0.000 1.074 834 L CA 1.585 56.621 54.840 0.326 0.000 0.745 834 L CB -0.656 41.571 42.059 0.281 0.000 0.898 834 L HN 0.378 nan 8.230 nan 0.000 0.433 835 S N -1.682 114.185 115.700 0.278 0.000 2.603 835 S HA -0.075 4.394 4.470 -0.002 0.000 0.229 835 S C 1.322 176.120 174.600 0.331 0.000 0.972 835 S CA 0.946 59.312 58.200 0.276 0.000 0.935 835 S CB -0.520 62.782 63.200 0.170 0.000 0.769 835 S HN 0.592 nan 8.310 nan 0.000 0.536 836 T N -3.117 111.625 114.554 0.314 0.000 3.192 836 T HA 0.355 4.704 4.350 -0.002 0.000 0.295 836 T C 1.089 175.808 174.700 0.031 0.000 0.947 836 T CA -0.216 61.971 62.100 0.145 0.000 0.916 836 T CB -0.323 68.702 68.868 0.262 0.000 1.169 836 T HN 0.239 nan 8.240 nan 0.000 0.540 837 M N 2.477 122.178 119.600 0.169 0.000 2.213 837 M HA -0.122 4.357 4.480 -0.002 0.000 0.263 837 M C 2.418 178.479 176.300 -0.398 0.000 1.062 837 M CA 1.816 56.990 55.300 -0.210 0.000 1.105 837 M CB -0.328 32.132 32.600 -0.234 0.000 1.385 837 M HN 0.577 nan 8.290 nan 0.000 0.417 838 H N -1.901 117.141 119.070 -0.047 0.000 2.518 838 H HA -0.066 4.489 4.556 -0.002 0.000 0.289 838 H C 1.606 176.845 175.328 -0.148 0.000 1.051 838 H CA 1.716 57.747 56.048 -0.028 0.000 1.280 838 H CB -1.260 28.632 29.762 0.217 0.000 1.380 838 H HN 0.486 nan 8.280 nan 0.000 0.566 839 T N -0.768 113.442 114.554 -0.573 0.000 3.088 839 T HA 0.073 4.422 4.350 -0.002 0.000 0.259 839 T C 1.738 176.205 174.700 -0.389 0.000 1.122 839 T CA 0.657 62.516 62.100 -0.402 0.000 1.095 839 T CB -0.384 68.273 68.868 -0.352 0.000 0.930 839 T HN 0.348 nan 8.240 nan 0.000 0.508 840 V N -2.019 117.559 119.914 -0.560 0.000 3.604 840 V HA 0.486 4.605 4.120 -0.002 0.000 0.277 840 V C 0.835 176.643 176.094 -0.477 0.000 1.399 840 V CA -0.707 61.250 62.300 -0.572 0.000 1.034 840 V CB -0.646 30.630 31.823 -0.912 0.000 0.824 840 V HN 0.324 nan 8.190 nan 0.000 0.439 841 L N 1.868 122.768 121.223 -0.538 0.000 2.483 841 L HA 0.157 4.496 4.340 -0.002 0.000 0.276 841 L C 0.621 177.210 176.870 -0.468 0.000 1.213 841 L CA -0.271 54.154 54.840 -0.692 0.000 0.843 841 L CB 0.211 41.741 42.059 -0.882 0.000 1.107 841 L HN 0.673 nan 8.230 nan 0.000 0.487 842 W N 1.432 122.600 121.300 -0.220 0.000 2.193 842 W HA 0.469 5.128 4.660 -0.001 0.000 0.338 842 W C 0.147 176.599 176.519 -0.110 0.000 1.310 842 W CA -1.011 56.249 57.345 -0.142 0.000 1.243 842 W CB -0.173 29.202 29.460 -0.141 0.000 1.165 842 W HN 0.553 nan 8.180 nan 0.000 0.566 843 A N 3.498 126.383 122.820 0.108 0.000 2.524 843 A HA 0.503 4.822 4.320 -0.002 0.000 0.250 843 A C 1.341 179.022 177.584 0.161 0.000 1.078 843 A CA 0.784 52.862 52.037 0.068 0.000 0.761 843 A CB -0.594 18.444 19.000 0.063 0.000 1.012 843 A HN 1.986 nan 8.150 nan 0.000 0.500 844 G N 1.058 109.918 108.800 0.101 0.000 2.617 844 G HA2 -0.152 3.807 3.960 -0.002 0.000 0.197 844 G HA3 -0.152 3.807 3.960 -0.002 0.000 0.197 844 G C 0.247 175.214 174.900 0.112 0.000 1.017 844 G CA 0.075 45.268 45.100 0.155 0.000 0.713 844 G HN 0.777 nan 8.290 nan 0.000 0.481 845 E N 2.056 122.240 120.200 -0.027 0.000 2.415 845 E HA 0.357 4.706 4.350 -0.002 0.000 0.260 845 E C 1.500 178.055 176.600 -0.075 0.000 1.016 845 E CA 1.013 57.312 56.400 -0.169 0.000 0.924 845 E CB 0.977 30.228 29.700 -0.748 0.000 0.961 845 E HN 0.612 nan 8.360 nan 0.000 0.459 846 T N 0.923 115.479 114.554 0.002 0.000 2.958 846 T HA 0.161 4.510 4.350 -0.002 0.000 0.256 846 T C 1.160 175.881 174.700 0.035 0.000 0.983 846 T CA -0.391 61.718 62.100 0.016 0.000 0.924 846 T CB 0.236 69.120 68.868 0.027 0.000 1.136 846 T HN 0.084 nan 8.240 nan 0.000 0.506 847 K N 0.837 121.276 120.400 0.064 0.000 2.525 847 K HA 0.129 4.448 4.320 -0.002 0.000 0.192 847 K C -0.572 176.122 176.600 0.157 0.000 1.029 847 K CA -0.144 56.199 56.287 0.094 0.000 1.029 847 K CB -0.082 32.486 32.500 0.114 0.000 0.814 847 K HN 0.616 nan 8.250 nan 0.000 0.503 848 W N 1.718 122.963 121.300 -0.093 0.000 2.554 848 W HA 0.281 4.940 4.660 -0.002 0.000 0.324 848 W C -1.071 175.390 176.519 -0.098 0.000 1.018 848 W CA -0.743 56.543 57.345 -0.098 0.000 1.243 848 W CB 0.704 30.081 29.460 -0.139 0.000 1.345 848 W HN -0.325 nan 8.180 nan 0.000 0.441 849 K N 6.240 126.281 120.400 -0.597 0.000 2.201 849 K HA 0.296 4.615 4.320 -0.002 0.000 0.278 849 K C -2.155 173.948 176.600 -0.827 0.000 1.027 849 K CA -1.480 54.476 56.287 -0.551 0.000 0.909 849 K CB 1.242 33.507 32.500 -0.393 0.000 1.062 849 K HN 0.137 nan 8.250 nan 0.000 0.465 850 P HA -0.084 nan 4.420 nan 0.000 0.265 850 P C -0.927 176.152 177.300 -0.368 0.000 1.193 850 P CA -0.177 62.613 63.100 -0.518 0.000 0.765 850 P CB 0.590 31.819 31.700 -0.785 0.000 0.823 851 V N 3.702 123.505 119.914 -0.184 0.000 2.448 851 V HA 0.753 4.872 4.120 -0.002 0.000 0.295 851 V C 0.235 176.329 176.094 0.000 0.000 1.025 851 V CA -0.304 61.925 62.300 -0.117 0.000 0.859 851 V CB 1.340 33.095 31.823 -0.113 0.000 0.988 851 V HN 0.668 nan 8.190 nan 0.000 0.431 852 G N 5.251 114.038 108.800 -0.022 0.000 2.547 852 G HA2 0.376 4.335 3.960 -0.002 0.000 0.291 852 G HA3 0.376 4.335 3.960 -0.002 0.000 0.291 852 G C 0.677 175.593 174.900 0.027 0.000 1.211 852 G CA -0.726 44.382 45.100 0.014 0.000 0.950 852 G HN 0.675 nan 8.290 nan 0.000 0.504 853 M N 0.767 120.388 119.600 0.034 0.000 2.213 853 M HA -0.090 4.389 4.480 -0.002 0.000 0.263 853 M C 2.876 179.188 176.300 0.021 0.000 1.062 853 M CA 1.389 56.708 55.300 0.031 0.000 1.105 853 M CB -1.601 31.018 32.600 0.031 0.000 1.385 853 M HN 0.650 nan 8.290 nan 0.000 0.417 854 A N 0.459 123.286 122.820 0.012 0.000 1.997 854 A HA -0.193 4.126 4.320 -0.002 0.000 0.221 854 A C 1.424 179.011 177.584 0.005 0.000 1.172 854 A CA 1.979 54.019 52.037 0.006 0.000 0.645 854 A CB -0.625 18.373 19.000 -0.003 0.000 0.813 854 A HN 0.483 nan 8.150 nan 0.000 0.454 855 D N -1.333 119.068 120.400 0.001 0.000 2.427 855 D HA 0.321 4.960 4.640 -0.002 0.000 0.224 855 D C 0.241 176.550 176.300 0.016 0.000 1.157 855 D CA 0.188 54.188 54.000 -0.001 0.000 0.828 855 D CB 0.431 41.215 40.800 -0.026 0.000 0.974 855 D HN 0.424 nan 8.370 nan 0.000 0.498 856 L N 0.119 121.356 121.223 0.023 0.000 3.431 856 L HA 0.166 4.505 4.340 -0.002 0.000 0.316 856 L C 1.387 178.275 176.870 0.029 0.000 1.305 856 L CA -0.048 54.807 54.840 0.026 0.000 0.995 856 L CB 1.207 43.282 42.059 0.027 0.000 1.411 856 L HN -0.187 nan 8.230 nan 0.000 0.610 857 V N -0.970 118.967 119.914 0.038 0.000 2.256 857 V HA -0.067 4.052 4.120 -0.002 0.000 0.240 857 V C 1.543 177.681 176.094 0.074 0.000 1.036 857 V CA 1.870 64.199 62.300 0.048 0.000 1.008 857 V CB -0.274 31.572 31.823 0.039 0.000 0.648 857 V HN 0.644 nan 8.190 nan 0.000 0.453 858 T N -1.704 112.897 114.554 0.079 0.000 2.904 858 T HA 0.205 4.554 4.350 -0.002 0.000 0.290 858 T C -1.712 173.087 174.700 0.164 0.000 1.018 858 T CA -1.494 60.670 62.100 0.108 0.000 1.075 858 T CB 1.105 70.024 68.868 0.085 0.000 0.986 858 T HN 0.089 nan 8.240 nan 0.000 0.523 859 P HA -0.048 nan 4.420 nan 0.000 0.221 859 P C 1.074 178.553 177.300 0.299 0.000 1.145 859 P CA 0.845 64.169 63.100 0.375 0.000 0.795 859 P CB 0.056 31.944 31.700 0.313 0.000 0.775 860 E N -0.218 120.098 120.200 0.193 0.000 2.051 860 E HA -0.206 4.143 4.350 -0.002 0.000 0.192 860 E C 2.166 178.849 176.600 0.138 0.000 0.991 860 E CA 1.291 57.784 56.400 0.155 0.000 0.799 860 E CB -0.880 28.882 29.700 0.104 0.000 0.748 860 E HN 0.367 nan 8.360 nan 0.000 0.449 861 Q N 0.093 119.960 119.800 0.112 0.000 2.050 861 Q HA -0.121 4.218 4.340 -0.002 0.000 0.202 861 Q C 2.321 178.373 176.000 0.087 0.000 0.980 861 Q CA 1.436 57.287 55.803 0.081 0.000 0.840 861 Q CB -0.100 28.672 28.738 0.058 0.000 0.898 861 Q HN 0.145 nan 8.270 nan 0.000 0.424 862 V N 1.379 121.346 119.914 0.088 0.000 2.255 862 V HA -0.333 3.786 4.120 -0.002 0.000 0.247 862 V C 2.286 178.476 176.094 0.161 0.000 1.051 862 V CA 2.143 64.469 62.300 0.044 0.000 1.018 862 V CB -0.622 31.055 31.823 -0.242 0.000 0.641 862 V HN 0.351 nan 8.190 nan 0.000 0.445 863 K N 0.387 120.950 120.400 0.272 0.000 2.001 863 K HA -0.295 4.024 4.320 -0.002 0.000 0.214 863 K C 2.369 179.009 176.600 0.066 0.000 1.050 863 K CA 2.333 58.719 56.287 0.164 0.000 0.934 863 K CB -0.329 32.359 32.500 0.312 0.000 0.718 863 K HN 0.372 nan 8.250 nan 0.000 0.443 864 K N 0.342 120.795 120.400 0.089 0.000 2.074 864 K HA -0.155 4.164 4.320 -0.002 0.000 0.209 864 K C 1.826 178.460 176.600 0.057 0.000 1.048 864 K CA 1.774 58.095 56.287 0.057 0.000 0.926 864 K CB 0.008 32.539 32.500 0.052 0.000 0.713 864 K HN 0.093 nan 8.250 nan 0.000 0.444 865 V N 0.504 120.471 119.914 0.088 0.000 2.488 865 V HA -0.195 3.924 4.120 -0.002 0.000 0.246 865 V C 2.069 178.282 176.094 0.200 0.000 1.046 865 V CA 1.554 63.935 62.300 0.135 0.000 1.053 865 V CB -0.673 31.231 31.823 0.135 0.000 0.679 865 V HN 0.376 nan 8.190 nan 0.000 0.458 866 Y N 1.870 122.169 120.300 -0.001 0.000 2.128 866 Y HA -0.238 4.311 4.550 -0.002 0.000 0.284 866 Y C 2.608 178.443 175.900 -0.108 0.000 1.154 866 Y CA 1.775 59.820 58.100 -0.091 0.000 1.149 866 Y CB -0.255 38.016 38.460 -0.315 0.000 0.976 866 Y HN 0.096 nan 8.280 nan 0.000 0.505 867 R N 0.109 120.465 120.500 -0.239 0.000 2.189 867 R HA -0.078 4.261 4.340 -0.002 0.000 0.223 867 R C 2.094 178.329 176.300 -0.108 0.000 1.092 867 R CA 1.300 57.239 56.100 -0.268 0.000 0.989 867 R CB -0.101 30.121 30.300 -0.130 0.000 0.876 867 R HN 0.342 nan 8.270 nan 0.000 0.457 868 K N -0.079 120.329 120.400 0.013 0.000 2.186 868 K HA 0.071 4.390 4.320 -0.002 0.000 0.202 868 K C 1.998 178.746 176.600 0.247 0.000 1.052 868 K CA 0.864 57.238 56.287 0.146 0.000 0.965 868 K CB 0.163 32.773 32.500 0.183 0.000 0.746 868 K HN 0.097 nan 8.250 nan 0.000 0.457 869 A N 1.254 124.165 122.820 0.151 0.000 1.872 869 A HA -0.112 4.207 4.320 -0.002 0.000 0.214 869 A C 2.313 179.816 177.584 -0.135 0.000 1.187 869 A CA 1.597 53.562 52.037 -0.120 0.000 0.614 869 A CB -0.789 18.115 19.000 -0.160 0.000 0.826 869 A HN 0.164 nan 8.150 nan 0.000 0.442 870 V N -1.632 118.172 119.914 -0.184 0.000 2.594 870 V HA -0.172 3.947 4.120 -0.002 0.000 0.253 870 V C 2.201 178.397 176.094 0.169 0.000 1.069 870 V CA 1.810 64.093 62.300 -0.028 0.000 1.082 870 V CB -1.036 30.650 31.823 -0.229 0.000 0.680 870 V HN 0.444 nan 8.190 nan 0.000 0.469 871 L N -0.162 121.121 121.223 0.101 0.000 2.056 871 L HA -0.080 4.259 4.340 -0.002 0.000 0.207 871 L C 2.724 179.683 176.870 0.147 0.000 1.078 871 L CA 1.354 56.274 54.840 0.134 0.000 0.749 871 L CB -0.629 41.479 42.059 0.081 0.000 0.901 871 L HN 0.238 nan 8.230 nan 0.000 0.433 872 V N 0.102 120.086 119.914 0.117 0.000 2.287 872 V HA -0.221 3.898 4.120 -0.002 0.000 0.248 872 V C 2.086 178.315 176.094 0.225 0.000 1.053 872 V CA 1.965 64.337 62.300 0.120 0.000 1.027 872 V CB -0.351 31.448 31.823 -0.040 0.000 0.646 872 V HN 0.489 nan 8.190 nan 0.000 0.447 873 V N -2.945 117.084 119.914 0.192 0.000 3.542 873 V HA 0.299 4.418 4.120 -0.002 0.000 0.296 873 V C 0.889 177.081 176.094 0.163 0.000 1.364 873 V CA -0.313 62.160 62.300 0.289 0.000 1.118 873 V CB -1.401 30.564 31.823 0.238 0.000 0.972 873 V HN 0.562 nan 8.190 nan 0.000 0.430 874 H N 2.603 121.682 119.070 0.015 0.000 3.070 874 H HA 0.150 4.705 4.556 -0.002 0.000 0.313 874 H C -1.589 173.554 175.328 -0.308 0.000 0.997 874 H CA -0.546 55.341 56.048 -0.269 0.000 1.438 874 H CB 1.377 31.059 29.762 -0.135 0.000 1.455 874 H HN 0.168 nan 8.280 nan 0.000 0.575 875 P HA -0.154 nan 4.420 nan 0.000 0.228 875 P C 0.939 178.172 177.300 -0.112 0.000 1.151 875 P CA 0.667 63.588 63.100 -0.298 0.000 0.770 875 P CB 0.091 31.528 31.700 -0.438 0.000 0.786 876 C N -0.425 118.908 119.300 0.055 0.000 2.522 876 C HA 0.039 4.498 4.460 -0.002 0.000 0.280 876 C C 2.321 177.289 174.990 -0.037 0.000 1.303 876 C CA 0.965 59.991 59.018 0.013 0.000 1.709 876 C CB -1.219 26.532 27.740 0.018 0.000 2.071 876 C HN 0.043 nan 8.230 nan 0.000 0.492 877 K N 1.736 122.127 120.400 -0.014 0.000 2.097 877 K HA 0.083 4.402 4.320 -0.002 0.000 0.206 877 K C 1.942 178.521 176.600 -0.036 0.000 1.049 877 K CA 1.597 57.878 56.287 -0.010 0.000 0.933 877 K CB -0.642 31.885 32.500 0.044 0.000 0.717 877 K HN 0.524 nan 8.250 nan 0.000 0.442 878 A N 0.622 123.410 122.820 -0.052 0.000 2.206 878 A HA -0.002 4.317 4.320 -0.002 0.000 0.211 878 A C 0.421 177.814 177.584 -0.318 0.000 1.158 878 A CA 0.432 52.354 52.037 -0.192 0.000 0.761 878 A CB -0.684 18.249 19.000 -0.111 0.000 0.801 878 A HN 0.201 nan 8.150 nan 0.000 0.473 879 T N 0.405 114.837 114.554 -0.204 0.000 2.867 879 T HA 0.395 4.744 4.350 -0.002 0.000 0.297 879 T C 1.457 176.025 174.700 -0.221 0.000 0.989 879 T CA 1.098 63.083 62.100 -0.192 0.000 1.159 879 T CB 0.585 69.377 68.868 -0.127 0.000 0.928 879 T HN 1.269 nan 8.240 nan 0.000 0.538 880 G N 2.864 111.521 108.800 -0.238 0.000 2.253 880 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.251 880 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.251 880 G C 0.212 174.931 174.900 -0.302 0.000 0.998 880 G CA -0.370 44.596 45.100 -0.223 0.000 0.621 880 G HN 0.629 nan 8.290 nan 0.000 0.524 881 Q N 0.389 119.905 119.800 -0.473 0.000 2.354 881 Q HA 0.318 4.656 4.340 -0.002 0.000 0.244 881 Q C -1.391 174.213 176.000 -0.660 0.000 0.969 881 Q CA -1.103 54.286 55.803 -0.691 0.000 0.885 881 Q CB 1.088 29.028 28.738 -1.330 0.000 1.241 881 Q HN 0.167 nan 8.270 nan 0.000 0.461 882 P HA -0.119 nan 4.420 nan 0.000 0.225 882 P C 0.473 177.609 177.300 -0.273 0.000 1.148 882 P CA 1.276 64.212 63.100 -0.272 0.000 0.779 882 P CB -0.044 31.598 31.700 -0.097 0.000 0.780 883 Y N -2.136 117.969 120.300 -0.326 0.000 2.458 883 Y HA 0.376 4.925 4.550 -0.001 0.000 0.256 883 Y C 1.882 177.476 175.900 -0.511 0.000 1.159 883 Y CA -0.791 57.096 58.100 -0.355 0.000 1.261 883 Y CB -1.180 36.988 38.460 -0.486 0.000 1.119 883 Y HN -0.082 nan 8.280 nan 0.000 0.524 884 E N 1.419 121.240 120.200 -0.632 0.000 2.136 884 E HA -0.391 3.958 4.350 -0.002 0.000 0.202 884 E C 2.108 178.528 176.600 -0.301 0.000 1.019 884 E CA 2.234 58.363 56.400 -0.451 0.000 0.819 884 E CB -0.127 29.329 29.700 -0.407 0.000 0.739 884 E HN 0.744 nan 8.360 nan 0.000 0.458 885 Q N -1.207 118.327 119.800 -0.444 0.000 2.226 885 Q HA -0.172 4.167 4.340 -0.002 0.000 0.204 885 Q C 1.474 177.364 176.000 -0.183 0.000 0.975 885 Q CA 1.547 57.128 55.803 -0.371 0.000 0.866 885 Q CB 0.011 28.443 28.738 -0.510 0.000 0.915 885 Q HN 0.565 nan 8.270 nan 0.000 0.440 886 Y N -1.647 118.701 120.300 0.079 0.000 2.389 886 Y HA 0.138 4.687 4.550 -0.001 0.000 0.292 886 Y C 2.339 178.352 175.900 0.189 0.000 1.117 886 Y CA -0.022 58.161 58.100 0.138 0.000 1.195 886 Y CB -0.070 38.498 38.460 0.181 0.000 1.076 886 Y HN 0.149 nan 8.280 nan 0.000 0.548 887 A N 1.281 124.288 122.820 0.312 0.000 1.883 887 A HA -0.255 4.064 4.320 -0.002 0.000 0.217 887 A C 2.047 179.751 177.584 0.200 0.000 1.186 887 A CA 2.064 54.273 52.037 0.286 0.000 0.624 887 A CB -0.584 18.505 19.000 0.148 0.000 0.822 887 A HN 0.390 nan 8.150 nan 0.000 0.444 888 K N -1.032 119.430 120.400 0.104 0.000 2.009 888 K HA -0.143 4.176 4.320 -0.002 0.000 0.210 888 K C 2.144 178.872 176.600 0.214 0.000 1.049 888 K CA 1.946 58.298 56.287 0.108 0.000 0.929 888 K CB -0.322 32.197 32.500 0.030 0.000 0.714 888 K HN 0.500 nan 8.250 nan 0.000 0.440 889 M N 0.225 119.949 119.600 0.207 0.000 2.108 889 M HA -0.196 4.283 4.480 -0.002 0.000 0.261 889 M C 2.133 178.599 176.300 0.278 0.000 1.066 889 M CA 1.634 57.072 55.300 0.230 0.000 1.107 889 M CB -0.275 32.471 32.600 0.245 0.000 1.356 889 M HN 0.139 nan 8.290 nan 0.000 0.406 890 I N -1.172 119.577 120.570 0.298 0.000 2.233 890 I HA -0.250 3.919 4.170 -0.002 0.000 0.243 890 I C 2.208 178.513 176.117 0.313 0.000 1.093 890 I CA 0.892 62.392 61.300 0.333 0.000 1.380 890 I CB -0.411 37.682 38.000 0.156 0.000 1.067 890 I HN 0.120 nan 8.210 nan 0.000 0.413 891 F N 1.507 121.527 119.950 0.117 0.000 2.045 891 F HA -0.374 4.152 4.527 -0.001 0.000 0.297 891 F C 2.544 178.400 175.800 0.094 0.000 1.114 891 F CA 2.016 60.053 58.000 0.062 0.000 1.207 891 F CB -0.255 38.741 39.000 -0.006 0.000 0.964 891 F HN -0.037 nan 8.300 nan 0.000 0.486 892 M N -0.327 119.389 119.600 0.193 0.000 2.117 892 M HA -0.186 4.293 4.480 -0.002 0.000 0.262 892 M C 2.169 178.498 176.300 0.048 0.000 1.065 892 M CA 1.796 57.146 55.300 0.083 0.000 1.114 892 M CB -1.509 31.181 32.600 0.149 0.000 1.361 892 M HN 0.233 nan 8.290 nan 0.000 0.408 893 E N 0.809 121.072 120.200 0.104 0.000 2.150 893 E HA -0.064 4.285 4.350 -0.002 0.000 0.193 893 E C 2.040 178.669 176.600 0.049 0.000 0.985 893 E CA 1.026 57.467 56.400 0.068 0.000 0.814 893 E CB -0.307 29.445 29.700 0.087 0.000 0.752 893 E HN 0.503 nan 8.360 nan 0.000 0.466 894 L N 0.174 121.457 121.223 0.100 0.000 2.056 894 L HA -0.106 4.233 4.340 -0.002 0.000 0.207 894 L C 2.165 179.147 176.870 0.187 0.000 1.078 894 L CA 1.428 56.365 54.840 0.160 0.000 0.749 894 L CB -0.493 41.695 42.059 0.215 0.000 0.901 894 L HN 0.221 nan 8.230 nan 0.000 0.433 895 N N -0.194 118.535 118.700 0.048 0.000 2.104 895 N HA -0.211 4.528 4.740 -0.002 0.000 0.190 895 N C 1.273 176.836 175.510 0.087 0.000 1.024 895 N CA 1.364 54.448 53.050 0.056 0.000 0.853 895 N CB -0.032 38.364 38.487 -0.150 0.000 1.008 895 N HN 0.325 nan 8.380 nan 0.000 0.424 896 D N 0.816 121.239 120.400 0.039 0.000 2.117 896 D HA -0.058 4.581 4.640 -0.002 0.000 0.198 896 D C 1.998 178.305 176.300 0.012 0.000 0.982 896 D CA 0.748 54.761 54.000 0.022 0.000 0.828 896 D CB -0.389 40.415 40.800 0.007 0.000 0.967 896 D HN 0.239 nan 8.370 nan 0.000 0.464 897 A N 1.390 124.221 122.820 0.018 0.000 1.865 897 A HA -0.201 4.118 4.320 -0.002 0.000 0.217 897 A C 2.165 179.762 177.584 0.021 0.000 1.191 897 A CA 1.472 53.512 52.037 0.005 0.000 0.623 897 A CB -1.340 17.660 19.000 0.000 0.000 0.826 897 A HN 0.500 nan 8.150 nan 0.000 0.444 898 W N 1.558 122.735 121.300 -0.205 0.000 2.363 898 W HA -0.196 4.463 4.660 -0.002 0.000 0.296 898 W C 2.413 178.861 176.519 -0.118 0.000 1.212 898 W CA 2.318 59.466 57.345 -0.329 0.000 1.260 898 W CB -0.266 28.617 29.460 -0.961 0.000 1.131 898 W HN 0.526 nan 8.180 nan 0.000 0.530 899 S N 0.050 115.675 115.700 -0.124 0.000 2.406 899 S HA -0.176 4.293 4.470 -0.002 0.000 0.228 899 S C 1.571 176.051 174.600 -0.200 0.000 1.020 899 S CA 1.208 59.301 58.200 -0.178 0.000 0.965 899 S CB -0.619 62.566 63.200 -0.025 0.000 0.798 899 S HN 0.324 nan 8.310 nan 0.000 0.488 900 E N 0.116 120.240 120.200 -0.128 0.000 2.110 900 E HA -0.091 4.258 4.350 -0.002 0.000 0.193 900 E C 1.682 178.196 176.600 -0.143 0.000 0.988 900 E CA 1.078 57.413 56.400 -0.109 0.000 0.804 900 E CB -0.292 29.374 29.700 -0.057 0.000 0.745 900 E HN 0.700 nan 8.360 nan 0.000 0.458 901 F N 2.177 121.918 119.950 -0.348 0.000 2.186 901 F HA -0.118 4.408 4.527 -0.002 0.000 0.299 901 F C 2.066 177.556 175.800 -0.518 0.000 1.090 901 F CA 1.322 59.073 58.000 -0.415 0.000 1.307 901 F CB 0.056 38.776 39.000 -0.466 0.000 1.019 901 F HN -0.077 nan 8.300 nan 0.000 0.489 902 E N -0.117 119.641 120.200 -0.737 0.000 2.106 902 E HA -0.196 4.153 4.350 -0.002 0.000 0.192 902 E C 1.765 178.101 176.600 -0.441 0.000 0.984 902 E CA 1.093 57.083 56.400 -0.683 0.000 0.806 902 E CB -0.170 29.181 29.700 -0.581 0.000 0.750 902 E HN 0.435 nan 8.360 nan 0.000 0.458 903 N N 0.887 119.389 118.700 -0.331 0.000 2.270 903 N HA -0.081 4.658 4.740 -0.002 0.000 0.181 903 N C 0.769 176.145 175.510 -0.223 0.000 1.016 903 N CA 0.528 53.443 53.050 -0.224 0.000 0.870 903 N CB -0.102 38.291 38.487 -0.158 0.000 0.979 903 N HN 0.229 nan 8.380 nan 0.000 0.431 904 Q N 0.000 119.636 119.800 -0.273 0.000 2.315 904 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 904 Q CA 0.000 55.658 55.803 -0.242 0.000 1.022 904 Q CB 0.000 28.566 28.738 -0.286 0.000 1.108 904 Q HN 0.000 nan 8.270 nan 0.000 0.481