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 1k6p_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLDTGADD TVLEEMNLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPIEICGHK AIGTVLVGPT PTNVIGRNLL TQIGCTLNF 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.301 177.300 0.002 0.000 1.155 1 P CA 0.000 63.108 63.100 0.014 0.000 0.800 1 P CB 0.000 31.706 31.700 0.010 0.000 0.726 2 Q N 0.801 120.607 119.800 0.010 0.000 2.333 2 Q HA 0.570 4.909 4.340 -0.002 0.000 0.265 2 Q C -0.932 175.075 176.000 0.011 0.000 0.989 2 Q CA -0.764 55.045 55.803 0.010 0.000 0.842 2 Q CB 0.950 29.700 28.738 0.020 0.000 1.262 2 Q HN 0.305 nan 8.270 nan 0.000 0.451 3 I N 4.189 124.760 120.570 0.000 0.000 2.339 3 I HA 0.232 4.401 4.170 -0.002 0.000 0.290 3 I C 0.605 176.718 176.117 -0.007 0.000 0.994 3 I CA -0.423 60.878 61.300 0.001 0.000 1.191 3 I CB 1.026 39.018 38.000 -0.014 0.000 1.343 3 I HN 0.712 nan 8.210 nan 0.000 0.458 4 T N 3.854 118.417 114.554 0.015 0.000 2.899 4 T HA 0.559 4.907 4.350 -0.002 0.000 0.284 4 T C 0.702 175.355 174.700 -0.079 0.000 1.004 4 T CA -0.644 61.438 62.100 -0.029 0.000 1.043 4 T CB 1.607 70.532 68.868 0.096 0.000 1.013 4 T HN 0.456 nan 8.240 nan 0.000 0.518 5 L N 0.294 121.373 121.223 -0.240 0.000 2.872 5 L HA 0.311 4.649 4.340 -0.002 0.000 0.245 5 L C 1.191 177.948 176.870 -0.189 0.000 1.211 5 L CA -0.555 54.163 54.840 -0.204 0.000 1.013 5 L CB -0.383 41.538 42.059 -0.230 0.000 1.326 5 L HN 0.771 nan 8.230 nan 0.000 0.525 6 W N 0.597 121.888 121.300 -0.014 0.000 2.374 6 W HA -0.075 4.583 4.660 -0.004 0.000 0.288 6 W C 1.305 177.816 176.519 -0.014 0.000 1.218 6 W CA 0.473 57.810 57.345 -0.014 0.000 1.245 6 W CB 0.253 29.707 29.460 -0.010 0.000 1.126 6 W HN -0.065 nan 8.180 nan 0.000 0.545 7 K N 0.079 120.595 120.400 0.193 0.000 2.352 7 K HA 0.354 4.673 4.320 -0.002 0.000 0.240 7 K C -0.234 176.393 176.600 0.047 0.000 1.017 7 K CA -1.168 55.182 56.287 0.105 0.000 0.851 7 K CB 1.089 33.647 32.500 0.096 0.000 1.261 7 K HN -0.211 nan 8.250 nan 0.000 0.451 8 R N 2.209 122.726 120.500 0.027 0.000 2.538 8 R HA 0.021 4.360 4.340 -0.002 0.000 0.282 8 R C -1.839 174.463 176.300 0.004 0.000 1.009 8 R CA -0.932 55.171 56.100 0.005 0.000 1.063 8 R CB -0.129 30.172 30.300 0.002 0.000 0.945 8 R HN 0.241 nan 8.270 nan 0.000 0.414 9 P HA 0.023 nan 4.420 nan 0.000 0.249 9 P C -0.745 176.548 177.300 -0.011 0.000 1.737 9 P CA 0.323 63.417 63.100 -0.011 0.000 1.128 9 P CB 0.087 31.772 31.700 -0.025 0.000 1.942 10 L N 3.623 124.844 121.223 -0.004 0.000 2.276 10 L HA 0.450 4.789 4.340 -0.002 0.000 0.286 10 L C 0.841 177.707 176.870 -0.005 0.000 1.061 10 L CA -0.828 54.009 54.840 -0.005 0.000 0.807 10 L CB 1.555 43.614 42.059 -0.001 0.000 1.177 10 L HN 0.126 nan 8.230 nan 0.000 0.429 11 V N -0.575 119.333 119.914 -0.010 0.000 3.102 11 V HA 0.608 4.727 4.120 -0.002 0.000 0.312 11 V C -0.037 176.053 176.094 -0.008 0.000 1.135 11 V CA -0.662 61.632 62.300 -0.010 0.000 1.022 11 V CB 1.862 33.674 31.823 -0.020 0.000 1.056 11 V HN 0.608 nan 8.190 nan 0.000 0.436 12 T N 4.316 118.869 114.554 -0.003 0.000 2.817 12 T HA 0.677 5.026 4.350 -0.002 0.000 0.293 12 T C -0.009 174.690 174.700 -0.000 0.000 0.964 12 T CA 0.094 62.193 62.100 -0.001 0.000 1.085 12 T CB 0.424 69.294 68.868 0.003 0.000 0.921 12 T HN 0.910 nan 8.240 nan 0.000 0.502 13 I N 0.312 120.880 120.570 -0.003 0.000 2.892 13 I HA 0.789 4.958 4.170 -0.002 0.000 0.306 13 I C -0.521 175.594 176.117 -0.004 0.000 1.078 13 I CA -1.523 59.775 61.300 -0.002 0.000 1.032 13 I CB 2.337 40.332 38.000 -0.008 0.000 1.229 13 I HN 0.421 nan 8.210 nan 0.000 0.435 14 R N 4.836 125.335 120.500 -0.002 0.000 2.451 14 R HA 0.759 5.098 4.340 -0.002 0.000 0.307 14 R C -1.945 174.349 176.300 -0.010 0.000 0.965 14 R CA -0.596 55.501 56.100 -0.005 0.000 0.865 14 R CB 1.777 32.078 30.300 0.001 0.000 1.174 14 R HN 0.932 nan 8.270 nan 0.000 0.455 15 I N 2.977 123.535 120.570 -0.020 0.000 2.692 15 I HA 0.410 4.579 4.170 -0.002 0.000 0.293 15 I C 0.334 176.427 176.117 -0.040 0.000 1.200 15 I CA 0.023 61.305 61.300 -0.031 0.000 1.036 15 I CB 2.084 40.059 38.000 -0.042 0.000 1.258 15 I HN 0.880 nan 8.210 nan 0.000 0.421 16 G N 4.643 113.419 108.800 -0.041 0.000 2.283 16 G HA2 -0.131 3.828 3.960 -0.002 0.000 0.280 16 G HA3 -0.131 3.828 3.960 -0.002 0.000 0.280 16 G C 1.075 175.958 174.900 -0.029 0.000 1.029 16 G CA 0.606 45.681 45.100 -0.043 0.000 0.840 16 G HN 2.155 nan 8.290 nan 0.000 0.505 17 G N -1.999 106.790 108.800 -0.020 0.000 2.189 17 G HA2 -0.300 3.659 3.960 -0.002 0.000 0.267 17 G HA3 -0.300 3.659 3.960 -0.002 0.000 0.267 17 G C 0.356 175.247 174.900 -0.014 0.000 0.975 17 G CA 1.285 46.377 45.100 -0.014 0.000 0.644 17 G HN 1.179 nan 8.290 nan 0.000 0.537 18 Q N -0.360 119.428 119.800 -0.020 0.000 2.245 18 Q HA 0.698 5.037 4.340 -0.002 0.000 0.256 18 Q C 0.154 176.144 176.000 -0.016 0.000 0.942 18 Q CA -0.674 55.117 55.803 -0.019 0.000 0.896 18 Q CB 1.797 30.520 28.738 -0.025 0.000 1.272 18 Q HN 0.337 nan 8.270 nan 0.000 0.442 19 L N 2.325 123.540 121.223 -0.012 0.000 2.312 19 L HA 0.496 4.835 4.340 -0.002 0.000 0.281 19 L C -0.110 176.752 176.870 -0.012 0.000 1.070 19 L CA -0.180 54.654 54.840 -0.010 0.000 0.805 19 L CB 0.813 42.869 42.059 -0.005 0.000 1.174 19 L HN 0.500 nan 8.230 nan 0.000 0.434 20 K N 2.014 122.407 120.400 -0.012 0.000 2.522 20 K HA 0.457 4.775 4.320 -0.002 0.000 0.275 20 K C -1.337 175.256 176.600 -0.011 0.000 1.006 20 K CA -0.991 55.288 56.287 -0.014 0.000 0.890 20 K CB 2.400 34.889 32.500 -0.020 0.000 1.475 20 K HN 0.398 nan 8.250 nan 0.000 0.441 21 E N 0.774 120.967 120.200 -0.012 0.000 2.175 21 E HA 0.551 4.900 4.350 -0.002 0.000 0.278 21 E C -1.195 175.397 176.600 -0.013 0.000 0.969 21 E CA -0.625 55.769 56.400 -0.010 0.000 0.796 21 E CB 1.990 31.686 29.700 -0.008 0.000 1.104 21 E HN 0.602 nan 8.360 nan 0.000 0.395 22 A N 2.871 125.683 122.820 -0.013 0.000 2.475 22 A HA 0.488 4.806 4.320 -0.002 0.000 0.301 22 A C -1.289 176.285 177.584 -0.017 0.000 1.059 22 A CA -0.748 51.280 52.037 -0.016 0.000 0.710 22 A CB 1.220 20.210 19.000 -0.017 0.000 1.288 22 A HN 0.479 nan 8.150 nan 0.000 0.408 23 L N 2.124 123.336 121.223 -0.018 0.000 2.290 23 L HA 0.476 4.814 4.340 -0.002 0.000 0.284 23 L C -0.591 176.265 176.870 -0.023 0.000 1.078 23 L CA -0.114 54.714 54.840 -0.020 0.000 0.815 23 L CB 0.492 42.539 42.059 -0.020 0.000 1.162 23 L HN 0.589 nan 8.230 nan 0.000 0.435 24 L N 5.258 126.466 121.223 -0.025 0.000 2.342 24 L HA 0.248 4.587 4.340 -0.002 0.000 0.285 24 L C -0.361 176.491 176.870 -0.029 0.000 1.095 24 L CA -0.026 54.797 54.840 -0.029 0.000 0.843 24 L CB 0.212 42.251 42.059 -0.033 0.000 1.201 24 L HN 0.589 nan 8.230 nan 0.000 0.445 25 D N 2.082 122.466 120.400 -0.027 0.000 2.461 25 D HA 0.112 4.751 4.640 -0.002 0.000 0.240 25 D C 1.198 177.482 176.300 -0.026 0.000 1.094 25 D CA -0.340 53.643 54.000 -0.028 0.000 0.868 25 D CB 1.565 42.348 40.800 -0.028 0.000 1.062 25 D HN 0.563 nan 8.370 nan 0.000 0.530 26 T N -0.165 114.373 114.554 -0.027 0.000 3.072 26 T HA 0.030 4.379 4.350 -0.002 0.000 0.266 26 T C 1.635 176.322 174.700 -0.022 0.000 1.127 26 T CA 0.579 62.666 62.100 -0.021 0.000 1.107 26 T CB 0.149 69.006 68.868 -0.020 0.000 0.910 26 T HN 0.308 nan 8.240 nan 0.000 0.513 27 G N 0.588 109.372 108.800 -0.028 0.000 3.042 27 G HA2 0.509 4.468 3.960 -0.002 0.000 0.212 27 G HA3 0.509 4.468 3.960 -0.002 0.000 0.212 27 G C 0.452 175.334 174.900 -0.030 0.000 1.166 27 G CA 0.015 45.097 45.100 -0.029 0.000 0.767 27 G HN 0.788 nan 8.290 nan 0.000 0.546 28 A N 0.497 123.301 122.820 -0.027 0.000 2.274 28 A HA 0.532 4.851 4.320 -0.002 0.000 0.309 28 A C 0.665 178.238 177.584 -0.018 0.000 1.226 28 A CA -0.468 51.553 52.037 -0.027 0.000 0.853 28 A CB 0.824 19.807 19.000 -0.027 0.000 1.146 28 A HN 0.050 nan 8.150 nan 0.000 0.518 29 D N 0.950 121.340 120.400 -0.017 0.000 2.123 29 D HA -0.039 4.599 4.640 -0.002 0.000 0.200 29 D C 0.139 176.439 176.300 -0.001 0.000 0.976 29 D CA 1.414 55.410 54.000 -0.007 0.000 0.831 29 D CB 0.235 41.033 40.800 -0.003 0.000 0.974 29 D HN 0.640 nan 8.370 nan 0.000 0.469 30 D N -0.310 120.089 120.400 -0.003 0.000 2.494 30 D HA 0.276 4.915 4.640 -0.002 0.000 0.259 30 D C -0.244 176.056 176.300 0.001 0.000 1.109 30 D CA -0.265 53.738 54.000 0.005 0.000 1.040 30 D CB 1.243 42.050 40.800 0.012 0.000 1.175 30 D HN -0.247 nan 8.370 nan 0.000 0.584 31 T N 0.491 115.049 114.554 0.008 0.000 2.771 31 T HA 0.450 4.798 4.350 -0.002 0.000 0.281 31 T C -0.321 174.382 174.700 0.004 0.000 0.982 31 T CA -0.535 61.566 62.100 0.003 0.000 0.978 31 T CB 1.070 69.942 68.868 0.007 0.000 0.930 31 T HN 0.040 nan 8.240 nan 0.000 0.447 32 V N 5.540 125.450 119.914 -0.007 0.000 2.444 32 V HA 0.517 4.636 4.120 -0.002 0.000 0.294 32 V C -0.344 175.740 176.094 -0.017 0.000 1.022 32 V CA -0.859 61.435 62.300 -0.009 0.000 0.850 32 V CB 1.371 33.185 31.823 -0.016 0.000 0.992 32 V HN 0.724 nan 8.190 nan 0.000 0.426 33 L N 2.980 124.191 121.223 -0.021 0.000 2.330 33 L HA 0.607 4.946 4.340 -0.002 0.000 0.271 33 L C 0.458 177.307 176.870 -0.036 0.000 1.013 33 L CA -0.833 53.988 54.840 -0.032 0.000 0.816 33 L CB 1.847 43.879 42.059 -0.044 0.000 1.287 33 L HN 0.585 nan 8.230 nan 0.000 0.435 34 E N 0.692 120.870 120.200 -0.036 0.000 2.418 34 E HA -0.028 4.321 4.350 -0.002 0.000 0.261 34 E C -0.409 176.164 176.600 -0.046 0.000 1.070 34 E CA -0.286 56.092 56.400 -0.036 0.000 0.931 34 E CB 0.526 30.207 29.700 -0.031 0.000 0.954 34 E HN 0.350 nan 8.360 nan 0.000 0.439 35 E N 2.556 122.729 120.200 -0.045 0.000 2.765 35 E HA -0.087 4.262 4.350 -0.002 0.000 0.256 35 E C -0.717 175.849 176.600 -0.057 0.000 0.935 35 E CA 0.922 57.290 56.400 -0.053 0.000 0.954 35 E CB 0.019 29.692 29.700 -0.044 0.000 0.908 35 E HN 0.439 nan 8.360 nan 0.000 0.500 36 M N 2.355 121.910 119.600 -0.075 0.000 2.414 36 M HA 0.337 4.816 4.480 -0.002 0.000 0.287 36 M C -1.316 174.927 176.300 -0.095 0.000 1.181 36 M CA -0.560 54.692 55.300 -0.080 0.000 0.933 36 M CB 1.582 34.126 32.600 -0.094 0.000 1.732 36 M HN 0.276 nan 8.290 nan 0.000 0.486 37 N N 3.082 121.744 118.700 -0.063 0.000 2.868 37 N HA 0.423 5.161 4.740 -0.002 0.000 0.252 37 N C -1.281 174.200 175.510 -0.049 0.000 1.130 37 N CA -0.382 52.648 53.050 -0.033 0.000 1.026 37 N CB 0.490 38.981 38.487 0.008 0.000 1.335 37 N HN 0.594 nan 8.380 nan 0.000 0.516 38 L N 3.369 124.497 121.223 -0.158 0.000 2.397 38 L HA 0.361 4.699 4.340 -0.002 0.000 0.271 38 L C -1.520 175.365 176.870 0.026 0.000 1.148 38 L CA -1.558 53.160 54.840 -0.204 0.000 0.825 38 L CB 0.500 42.196 42.059 -0.604 0.000 1.117 38 L HN 0.355 nan 8.230 nan 0.000 0.456 39 P HA 0.382 nan 4.420 nan 0.000 0.274 39 P C -0.174 177.283 177.300 0.262 0.000 1.237 39 P CA 0.049 63.242 63.100 0.155 0.000 0.793 39 P CB 1.367 33.119 31.700 0.086 0.000 0.977 40 G N -1.554 107.402 108.800 0.260 0.000 2.497 40 G HA2 0.349 4.308 3.960 -0.002 0.000 0.686 40 G HA3 0.349 4.308 3.960 -0.002 0.000 0.686 40 G C -0.493 174.556 174.900 0.248 0.000 1.288 40 G CA -0.392 44.860 45.100 0.254 0.000 0.899 40 G HN 0.673 nan 8.290 nan 0.000 0.608 41 R N -0.124 120.426 120.500 0.084 0.000 2.560 41 R HA 0.822 5.161 4.340 -0.002 0.000 0.270 41 R C 0.495 176.705 176.300 -0.149 0.000 1.074 41 R CA 0.725 56.753 56.100 -0.119 0.000 1.140 41 R CB 0.492 30.708 30.300 -0.140 0.000 1.073 41 R HN 2.005 nan 8.270 nan 0.000 0.527 42 W N -0.048 121.074 121.300 -0.296 0.000 3.074 42 W HA 0.532 5.192 4.660 0.001 0.000 0.332 42 W C -1.223 175.153 176.519 -0.238 0.000 1.253 42 W CA -1.084 55.997 57.345 -0.439 0.000 1.180 42 W CB 1.032 29.931 29.460 -0.934 0.000 1.445 42 W HN 0.785 nan 8.180 nan 0.000 0.573 43 K N 1.672 122.167 120.400 0.158 0.000 2.259 43 K HA 0.588 4.907 4.320 -0.002 0.000 0.252 43 K C -2.658 174.135 176.600 0.321 0.000 0.936 43 K CA -1.794 54.563 56.287 0.117 0.000 0.810 43 K CB 2.621 35.138 32.500 0.030 0.000 1.143 43 K HN 0.010 nan 8.250 nan 0.000 0.427 44 P HA 0.108 nan 4.420 nan 0.000 0.271 44 P C -1.172 176.214 177.300 0.143 0.000 1.218 44 P CA -0.173 63.092 63.100 0.275 0.000 0.780 44 P CB 1.042 32.885 31.700 0.239 0.000 0.901 45 K N 1.628 122.094 120.400 0.109 0.000 2.575 45 K HA 0.518 4.837 4.320 -0.002 0.000 0.279 45 K C -1.285 175.372 176.600 0.095 0.000 0.969 45 K CA -0.759 55.582 56.287 0.090 0.000 0.868 45 K CB 1.521 34.072 32.500 0.084 0.000 1.457 45 K HN 0.301 nan 8.250 nan 0.000 0.426 46 M N 4.368 124.041 119.600 0.122 0.000 2.311 46 M HA 0.467 4.946 4.480 -0.002 0.000 0.325 46 M C -0.468 176.000 176.300 0.279 0.000 1.061 46 M CA -0.710 54.713 55.300 0.206 0.000 0.957 46 M CB 0.962 33.670 32.600 0.180 0.000 1.646 46 M HN 0.585 nan 8.290 nan 0.000 0.434 47 I N -0.471 120.242 120.570 0.238 0.000 2.647 47 I HA 0.935 5.104 4.170 -0.002 0.000 0.295 47 I C -0.027 175.906 176.117 -0.307 0.000 1.078 47 I CA -0.909 60.418 61.300 0.045 0.000 1.048 47 I CB 2.301 40.296 38.000 -0.009 0.000 1.239 47 I HN 0.657 nan 8.210 nan 0.000 0.421 48 G N 2.797 111.149 108.800 -0.746 0.000 2.379 48 G HA2 0.708 4.667 3.960 -0.002 0.000 0.327 48 G HA3 0.708 4.667 3.960 -0.002 0.000 0.327 48 G C -0.448 174.136 174.900 -0.527 0.000 1.145 48 G CA -0.595 43.762 45.100 -1.239 0.000 0.905 48 G HN 1.062 nan 8.290 nan 0.000 0.466 49 G N 0.413 108.983 108.800 -0.384 0.000 3.140 49 G HA2 0.525 4.484 3.960 -0.002 0.000 0.271 49 G HA3 0.525 4.484 3.960 -0.002 0.000 0.271 49 G C -0.435 174.368 174.900 -0.162 0.000 1.370 49 G CA -0.955 44.021 45.100 -0.207 0.000 1.014 49 G HN 0.529 nan 8.290 nan 0.000 0.541 50 I N 1.130 121.640 120.570 -0.100 0.000 2.752 50 I HA 0.288 4.457 4.170 -0.002 0.000 0.287 50 I C 1.697 177.780 176.117 -0.057 0.000 1.188 50 I CA 1.946 63.205 61.300 -0.068 0.000 1.427 50 I CB 0.296 38.267 38.000 -0.048 0.000 1.365 50 I HN 1.177 nan 8.210 nan 0.000 0.585 51 G N 4.145 112.923 108.800 -0.036 0.000 2.420 51 G HA2 -0.093 3.865 3.960 -0.002 0.000 0.221 51 G HA3 -0.093 3.865 3.960 -0.002 0.000 0.221 51 G C 0.480 175.381 174.900 0.001 0.000 1.117 51 G CA 0.187 45.277 45.100 -0.016 0.000 0.657 51 G HN 1.539 nan 8.290 nan 0.000 0.512 52 G N -1.345 107.438 108.800 -0.028 0.000 2.350 52 G HA2 0.525 4.484 3.960 -0.002 0.000 0.276 52 G HA3 0.525 4.484 3.960 -0.002 0.000 0.276 52 G C -1.256 173.613 174.900 -0.052 0.000 1.313 52 G CA -0.169 44.956 45.100 0.041 0.000 0.903 52 G HN 0.873 nan 8.290 nan 0.000 0.490 53 F N 0.708 120.658 119.950 -0.001 0.000 2.425 53 F HA 0.796 5.322 4.527 -0.002 0.000 0.331 53 F C 0.905 176.705 175.800 -0.001 0.000 1.085 53 F CA -0.581 57.419 58.000 0.000 0.000 1.028 53 F CB 1.832 40.833 39.000 0.002 0.000 1.177 53 F HN 0.562 nan 8.300 nan 0.000 0.487 54 I N -0.491 120.174 120.570 0.158 0.000 2.730 54 I HA 0.539 4.707 4.170 -0.002 0.000 0.298 54 I C -1.031 175.143 176.117 0.096 0.000 1.089 54 I CA -1.150 60.205 61.300 0.092 0.000 1.041 54 I CB 2.124 40.142 38.000 0.031 0.000 1.235 54 I HN 0.444 nan 8.210 nan 0.000 0.423 55 K N 4.647 125.086 120.400 0.065 0.000 2.276 55 K HA 0.630 4.949 4.320 -0.002 0.000 0.283 55 K C -0.729 175.879 176.600 0.013 0.000 1.044 55 K CA -0.526 55.791 56.287 0.050 0.000 0.944 55 K CB 1.252 33.774 32.500 0.038 0.000 1.012 55 K HN 0.681 nan 8.250 nan 0.000 0.472 56 V N 0.811 120.732 119.914 0.011 0.000 3.102 56 V HA 0.620 4.739 4.120 -0.002 0.000 0.312 56 V C -1.026 175.030 176.094 -0.063 0.000 1.135 56 V CA -1.261 61.022 62.300 -0.029 0.000 1.022 56 V CB 1.858 33.681 31.823 0.000 0.000 1.056 56 V HN 0.764 nan 8.190 nan 0.000 0.436 57 R N 1.610 122.023 120.500 -0.146 0.000 2.295 57 R HA 0.472 4.811 4.340 -0.002 0.000 0.324 57 R C -0.641 175.632 176.300 -0.045 0.000 0.968 57 R CA -0.434 55.509 56.100 -0.262 0.000 0.837 57 R CB 1.788 31.574 30.300 -0.858 0.000 1.133 57 R HN 0.892 nan 8.270 nan 0.000 0.450 58 Q N 3.533 123.354 119.800 0.035 0.000 2.296 58 Q HA 0.192 4.530 4.340 -0.002 0.000 0.257 58 Q C -1.402 174.625 176.000 0.045 0.000 0.942 58 Q CA -0.355 55.502 55.803 0.090 0.000 0.939 58 Q CB 0.717 29.509 28.738 0.091 0.000 1.198 58 Q HN 0.504 nan 8.270 nan 0.000 0.429 59 Y N 2.265 122.630 120.300 0.108 0.000 2.377 59 Y HA 0.333 4.882 4.550 -0.003 0.000 0.339 59 Y C -0.198 175.749 175.900 0.077 0.000 1.011 59 Y CA -0.742 57.428 58.100 0.117 0.000 1.093 59 Y CB 1.620 40.132 38.460 0.087 0.000 1.201 59 Y HN 0.594 nan 8.280 nan 0.000 0.455 60 D N 2.155 122.679 120.400 0.206 0.000 2.272 60 D HA 0.176 4.815 4.640 -0.002 0.000 0.247 60 D C -0.407 175.963 176.300 0.116 0.000 0.990 60 D CA -0.326 53.752 54.000 0.129 0.000 0.931 60 D CB 1.245 42.096 40.800 0.084 0.000 1.195 60 D HN 0.445 nan 8.370 nan 0.000 0.477 61 Q N 0.253 120.102 119.800 0.081 0.000 2.439 61 Q HA -0.161 4.178 4.340 -0.002 0.000 0.325 61 Q C -0.615 175.422 176.000 0.062 0.000 1.372 61 Q CA 0.652 56.492 55.803 0.062 0.000 0.909 61 Q CB -1.149 27.622 28.738 0.054 0.000 1.167 61 Q HN 0.406 nan 8.270 nan 0.000 0.418 62 I N 1.091 121.697 120.570 0.060 0.000 2.331 62 I HA 0.288 4.457 4.170 -0.002 0.000 0.292 62 I C -1.902 174.229 176.117 0.023 0.000 0.998 62 I CA -2.412 58.911 61.300 0.039 0.000 1.267 62 I CB 1.020 39.035 38.000 0.026 0.000 1.386 62 I HN -0.120 nan 8.210 nan 0.000 0.476 63 P HA 0.407 nan 4.420 nan 0.000 0.276 63 P C -0.526 176.777 177.300 0.006 0.000 1.243 63 P CA -0.103 63.004 63.100 0.013 0.000 0.768 63 P CB 1.021 32.728 31.700 0.011 0.000 0.856 64 I N 1.527 122.103 120.570 0.010 0.000 2.607 64 I HA 0.327 4.496 4.170 -0.002 0.000 0.290 64 I C -0.901 175.226 176.117 0.017 0.000 1.129 64 I CA -0.949 60.355 61.300 0.007 0.000 1.042 64 I CB 2.091 40.092 38.000 0.003 0.000 1.242 64 I HN 0.201 nan 8.210 nan 0.000 0.421 65 E N 7.944 128.154 120.200 0.017 0.000 2.109 65 E HA 0.474 4.823 4.350 -0.002 0.000 0.278 65 E C -1.389 175.229 176.600 0.031 0.000 0.954 65 E CA -0.616 55.803 56.400 0.031 0.000 0.779 65 E CB 1.172 30.888 29.700 0.028 0.000 1.093 65 E HN 0.542 nan 8.360 nan 0.000 0.401 66 I N 4.871 125.467 120.570 0.044 0.000 2.328 66 I HA 0.145 4.313 4.170 -0.002 0.000 0.287 66 I C 0.208 176.341 176.117 0.027 0.000 1.012 66 I CA -0.802 60.509 61.300 0.019 0.000 1.195 66 I CB 1.304 39.300 38.000 -0.006 0.000 1.350 66 I HN 0.773 nan 8.210 nan 0.000 0.464 67 C N 5.978 125.290 119.300 0.020 0.000 3.989 67 C HA -0.211 4.248 4.460 -0.002 0.000 0.297 67 C C 1.631 176.693 174.990 0.121 0.000 1.435 67 C CA 0.848 59.884 59.018 0.031 0.000 2.040 67 C CB -2.283 25.441 27.740 -0.026 0.000 1.308 67 C HN 1.312 nan 8.230 nan 0.000 0.704 68 G N -1.003 107.872 108.800 0.126 0.000 2.268 68 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.240 68 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.240 68 G C -0.051 174.956 174.900 0.179 0.000 1.010 68 G CA 0.514 45.703 45.100 0.149 0.000 0.618 68 G HN 0.984 nan 8.290 nan 0.000 0.516 69 H N 1.350 120.421 119.070 0.001 0.000 2.502 69 H HA 0.438 4.994 4.556 -0.001 0.000 0.327 69 H C 0.086 175.415 175.328 0.002 0.000 1.099 69 H CA -0.421 55.628 56.048 0.002 0.000 1.323 69 H CB 0.999 30.763 29.762 0.002 0.000 1.450 69 H HN 0.186 nan 8.280 nan 0.000 0.502 70 K N 1.571 122.029 120.400 0.097 0.000 2.144 70 K HA 0.616 4.935 4.320 -0.002 0.000 0.270 70 K C -0.564 176.071 176.600 0.057 0.000 1.005 70 K CA -0.498 55.823 56.287 0.057 0.000 0.932 70 K CB 1.464 33.979 32.500 0.026 0.000 1.021 70 K HN 0.636 nan 8.250 nan 0.000 0.462 71 A N 2.407 125.252 122.820 0.042 0.000 2.602 71 A HA 0.774 5.093 4.320 -0.002 0.000 0.290 71 A C -1.708 175.892 177.584 0.027 0.000 1.114 71 A CA -0.748 51.310 52.037 0.035 0.000 0.683 71 A CB 1.384 20.405 19.000 0.034 0.000 1.281 71 A HN 0.733 nan 8.150 nan 0.000 0.416 72 I N -0.109 120.476 120.570 0.026 0.000 2.710 72 I HA 0.654 4.823 4.170 -0.002 0.000 0.290 72 I C -0.199 175.935 176.117 0.029 0.000 1.318 72 I CA 0.454 61.769 61.300 0.026 0.000 1.045 72 I CB 1.900 39.915 38.000 0.025 0.000 1.307 72 I HN 1.484 nan 8.210 nan 0.000 0.424 73 G N 3.684 112.504 108.800 0.034 0.000 2.427 73 G HA2 0.283 4.242 3.960 -0.002 0.000 0.306 73 G HA3 0.283 4.242 3.960 -0.002 0.000 0.306 73 G C -1.303 173.627 174.900 0.051 0.000 1.280 73 G CA -0.513 44.610 45.100 0.038 0.000 0.837 73 G HN 0.442 nan 8.290 nan 0.000 0.482 74 T N 0.674 115.261 114.554 0.054 0.000 2.870 74 T HA 0.474 4.823 4.350 -0.002 0.000 0.300 74 T C 0.320 175.062 174.700 0.069 0.000 0.989 74 T CA 0.428 62.571 62.100 0.072 0.000 1.139 74 T CB 0.868 69.774 68.868 0.064 0.000 0.920 74 T HN 1.554 nan 8.240 nan 0.000 0.537 75 V N 2.349 122.322 119.914 0.099 0.000 2.638 75 V HA 0.667 4.786 4.120 -0.002 0.000 0.306 75 V C -0.791 175.377 176.094 0.123 0.000 1.052 75 V CA -1.178 61.170 62.300 0.080 0.000 0.885 75 V CB 1.386 33.234 31.823 0.042 0.000 0.999 75 V HN 0.751 nan 8.190 nan 0.000 0.424 76 L N 4.849 126.120 121.223 0.079 0.000 2.295 76 L HA 0.737 5.076 4.340 -0.002 0.000 0.285 76 L C -0.459 176.442 176.870 0.052 0.000 1.035 76 L CA -0.821 54.068 54.840 0.081 0.000 0.806 76 L CB 1.830 43.917 42.059 0.046 0.000 1.214 76 L HN 0.538 nan 8.230 nan 0.000 0.426 77 V N 1.990 121.941 119.914 0.062 0.000 2.459 77 V HA 0.941 5.060 4.120 -0.002 0.000 0.295 77 V C 0.412 176.483 176.094 -0.039 0.000 1.029 77 V CA -0.252 62.049 62.300 0.002 0.000 0.874 77 V CB 1.370 33.199 31.823 0.009 0.000 0.985 77 V HN 1.008 nan 8.190 nan 0.000 0.438 78 G N 4.493 113.267 108.800 -0.044 0.000 2.428 78 G HA2 0.468 4.426 3.960 -0.002 0.000 0.304 78 G HA3 0.468 4.426 3.960 -0.002 0.000 0.304 78 G C -3.203 171.675 174.900 -0.037 0.000 1.303 78 G CA -0.581 44.491 45.100 -0.048 0.000 0.825 78 G HN 0.427 nan 8.290 nan 0.000 0.484 79 P HA 0.215 nan 4.420 nan 0.000 0.237 79 P C -0.130 177.158 177.300 -0.020 0.000 1.788 79 P CA 0.368 63.454 63.100 -0.023 0.000 1.061 79 P CB 0.212 31.902 31.700 -0.017 0.000 1.967 80 T N 2.433 116.974 114.554 -0.023 0.000 2.867 80 T HA 0.374 4.723 4.350 -0.002 0.000 0.282 80 T C -1.251 173.436 174.700 -0.021 0.000 1.000 80 T CA -2.287 59.799 62.100 -0.023 0.000 1.042 80 T CB 1.058 69.911 68.868 -0.025 0.000 0.973 80 T HN 0.074 nan 8.240 nan 0.000 0.465 81 P HA 0.123 nan 4.420 nan 0.000 0.230 81 P C 0.336 177.625 177.300 -0.018 0.000 1.158 81 P CA 0.522 63.612 63.100 -0.017 0.000 0.769 81 P CB 0.271 31.961 31.700 -0.016 0.000 0.807 82 T N -0.549 113.993 114.554 -0.020 0.000 2.885 82 T HA 0.231 4.580 4.350 -0.002 0.000 0.322 82 T C -1.287 173.400 174.700 -0.022 0.000 1.387 82 T CA -0.810 61.279 62.100 -0.020 0.000 1.041 82 T CB 0.830 69.687 68.868 -0.018 0.000 1.287 82 T HN -0.218 nan 8.240 nan 0.000 0.491 83 N N 2.001 120.688 118.700 -0.021 0.000 2.497 83 N HA 0.404 5.143 4.740 -0.002 0.000 0.271 83 N C -0.806 174.691 175.510 -0.021 0.000 1.142 83 N CA -0.082 52.955 53.050 -0.022 0.000 0.965 83 N CB 1.479 39.953 38.487 -0.023 0.000 1.077 83 N HN 0.369 nan 8.380 nan 0.000 0.462 84 V N 3.705 123.606 119.914 -0.021 0.000 2.531 84 V HA 0.341 4.460 4.120 -0.002 0.000 0.301 84 V C -0.026 176.057 176.094 -0.018 0.000 1.034 84 V CA -0.812 61.475 62.300 -0.021 0.000 0.865 84 V CB 1.994 33.803 31.823 -0.024 0.000 0.995 84 V HN 0.449 nan 8.190 nan 0.000 0.424 85 I N 4.594 125.153 120.570 -0.018 0.000 2.297 85 I HA 0.455 4.624 4.170 -0.002 0.000 0.291 85 I C 0.953 177.061 176.117 -0.015 0.000 1.033 85 I CA 0.333 61.624 61.300 -0.015 0.000 1.253 85 I CB 0.940 38.929 38.000 -0.018 0.000 1.396 85 I HN 0.704 nan 8.210 nan 0.000 0.476 86 G N 5.704 114.497 108.800 -0.011 0.000 2.537 86 G HA2 0.348 4.307 3.960 -0.002 0.000 0.297 86 G HA3 0.348 4.307 3.960 -0.002 0.000 0.297 86 G C 0.905 175.801 174.900 -0.007 0.000 1.310 86 G CA -0.509 44.584 45.100 -0.010 0.000 1.027 86 G HN 0.578 nan 8.290 nan 0.000 0.505 87 R N 0.135 120.632 120.500 -0.006 0.000 2.127 87 R HA -0.140 4.198 4.340 -0.002 0.000 0.238 87 R C 2.403 178.705 176.300 0.003 0.000 1.134 87 R CA 1.445 57.544 56.100 -0.002 0.000 0.975 87 R CB -0.166 30.133 30.300 -0.001 0.000 0.865 87 R HN 0.706 nan 8.270 nan 0.000 0.447 88 N N 1.128 119.832 118.700 0.006 0.000 2.272 88 N HA -0.197 4.542 4.740 -0.002 0.000 0.185 88 N C 1.491 177.008 175.510 0.012 0.000 1.014 88 N CA 1.459 54.516 53.050 0.011 0.000 0.870 88 N CB -0.210 38.286 38.487 0.016 0.000 0.975 88 N HN 0.312 nan 8.380 nan 0.000 0.433 89 L N -0.268 120.960 121.223 0.008 0.000 2.425 89 L HA 0.222 4.561 4.340 -0.002 0.000 0.215 89 L C 2.387 179.259 176.870 0.004 0.000 1.065 89 L CA 0.014 54.860 54.840 0.009 0.000 0.842 89 L CB -0.112 41.952 42.059 0.007 0.000 1.033 89 L HN -0.006 nan 8.230 nan 0.000 0.474 90 L N 0.215 121.436 121.223 -0.003 0.000 2.131 90 L HA -0.177 4.162 4.340 -0.002 0.000 0.210 90 L C 2.735 179.602 176.870 -0.003 0.000 1.092 90 L CA 1.892 56.726 54.840 -0.010 0.000 0.759 90 L CB -0.877 41.174 42.059 -0.013 0.000 0.903 90 L HN 0.443 nan 8.230 nan 0.000 0.435 91 T N -3.947 110.609 114.554 0.004 0.000 2.995 91 T HA -0.170 4.179 4.350 -0.002 0.000 0.269 91 T C 1.722 176.431 174.700 0.016 0.000 1.091 91 T CA 0.722 62.827 62.100 0.009 0.000 1.128 91 T CB -0.125 68.749 68.868 0.010 0.000 0.891 91 T HN 0.374 nan 8.240 nan 0.000 0.492 92 Q N 0.847 120.658 119.800 0.019 0.000 2.172 92 Q HA 0.145 4.484 4.340 -0.002 0.000 0.200 92 Q C 2.156 178.183 176.000 0.046 0.000 0.964 92 Q CA 1.179 56.999 55.803 0.029 0.000 0.855 92 Q CB -0.308 28.448 28.738 0.029 0.000 0.918 92 Q HN 0.839 nan 8.270 nan 0.000 0.444 93 I N -4.010 116.584 120.570 0.041 0.000 3.861 93 I HA 0.389 4.557 4.170 -0.002 0.000 0.329 93 I C 0.707 176.858 176.117 0.055 0.000 1.321 93 I CA 0.303 61.648 61.300 0.074 0.000 1.126 93 I CB -0.139 37.861 38.000 0.000 0.000 1.018 93 I HN 0.110 nan 8.210 nan 0.000 0.407 94 G N 1.729 110.550 108.800 0.035 0.000 2.221 94 G HA2 -0.323 3.636 3.960 -0.002 0.000 0.265 94 G HA3 -0.323 3.636 3.960 -0.002 0.000 0.265 94 G C 0.252 175.155 174.900 0.006 0.000 1.041 94 G CA 0.187 45.302 45.100 0.026 0.000 0.807 94 G HN 0.642 nan 8.290 nan 0.000 0.502 95 C N 1.768 121.061 119.300 -0.011 0.000 2.637 95 C HA 0.759 5.217 4.460 -0.002 0.000 0.418 95 C C 1.226 176.211 174.990 -0.008 0.000 1.319 95 C CA 0.753 59.757 59.018 -0.023 0.000 1.949 95 C CB -0.453 27.266 27.740 -0.035 0.000 2.639 95 C HN 1.114 nan 8.230 nan 0.000 0.594 96 T N 4.467 119.017 114.554 -0.005 0.000 2.906 96 T HA 0.618 4.967 4.350 -0.002 0.000 0.295 96 T C -0.970 173.739 174.700 0.015 0.000 1.075 96 T CA -0.878 61.226 62.100 0.005 0.000 1.005 96 T CB 1.373 70.243 68.868 0.004 0.000 1.136 96 T HN 0.528 nan 8.240 nan 0.000 0.498 97 L N 2.236 123.481 121.223 0.036 0.000 2.282 97 L HA 0.648 4.987 4.340 -0.002 0.000 0.288 97 L C -1.101 175.835 176.870 0.110 0.000 1.033 97 L CA -0.340 54.544 54.840 0.072 0.000 0.807 97 L CB 0.855 42.969 42.059 0.091 0.000 1.209 97 L HN 0.809 nan 8.230 nan 0.000 0.423 98 N N 5.001 123.779 118.700 0.130 0.000 2.295 98 N HA 0.792 5.531 4.740 -0.002 0.000 0.293 98 N C -1.208 174.443 175.510 0.235 0.000 1.040 98 N CA -0.397 52.717 53.050 0.107 0.000 0.840 98 N CB 1.761 40.267 38.487 0.031 0.000 1.468 98 N HN 0.421 nan 8.380 nan 0.000 0.478 99 F N 0.000 119.932 119.950 -0.031 0.000 2.286 99 F HA 0.000 4.527 4.527 0.001 0.000 0.279 99 F CA 0.000 57.981 58.000 -0.032 0.000 1.383 99 F CB 0.000 38.974 39.000 -0.043 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574