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 1yth_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLDTGADD TVLEEMNLPG KWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPVEICGHK AIGTVLVGPT PVNIIGRNLL 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 0.000 177.306 177.300 0.011 0.000 1.155 1 P CA 0.000 63.114 63.100 0.024 0.000 0.800 1 P CB 0.000 31.714 31.700 0.023 0.000 0.726 2 Q N 0.808 120.618 119.800 0.016 0.000 2.310 2 Q HA 0.665 5.004 4.340 -0.001 0.000 0.270 2 Q C -1.406 174.604 176.000 0.017 0.000 1.025 2 Q CA -0.620 55.191 55.803 0.013 0.000 0.772 2 Q CB 1.354 30.104 28.738 0.019 0.000 1.253 2 Q HN 0.412 nan 8.270 nan 0.000 0.450 3 I N 3.725 124.299 120.570 0.008 0.000 2.378 3 I HA 0.312 4.481 4.170 -0.001 0.000 0.291 3 I C 0.420 176.537 176.117 -0.001 0.000 0.992 3 I CA -0.680 60.628 61.300 0.013 0.000 1.154 3 I CB 1.920 39.922 38.000 0.003 0.000 1.315 3 I HN 0.682 nan 8.210 nan 0.000 0.448 4 T N 3.692 118.257 114.554 0.018 0.000 2.874 4 T HA 0.507 4.856 4.350 -0.001 0.000 0.281 4 T C 0.351 175.006 174.700 -0.073 0.000 0.994 4 T CA -0.682 61.390 62.100 -0.048 0.000 1.015 4 T CB 1.366 70.251 68.868 0.027 0.000 1.028 4 T HN 0.463 nan 8.240 nan 0.000 0.523 5 L N 0.235 121.325 121.223 -0.222 0.000 3.017 5 L HA 0.327 4.666 4.340 -0.001 0.000 0.255 5 L C 0.930 177.731 176.870 -0.114 0.000 1.247 5 L CA -0.605 54.146 54.840 -0.148 0.000 1.038 5 L CB -0.324 41.630 42.059 -0.174 0.000 1.380 5 L HN 0.777 nan 8.230 nan 0.000 0.548 6 W N 1.369 122.663 121.300 -0.010 0.000 2.402 6 W HA -0.082 4.576 4.660 -0.004 0.000 0.286 6 W C 1.581 178.093 176.519 -0.010 0.000 1.221 6 W CA 0.723 58.062 57.345 -0.010 0.000 1.257 6 W CB 0.014 29.470 29.460 -0.007 0.000 1.120 6 W HN 0.106 nan 8.180 nan 0.000 0.551 7 K N 0.778 121.309 120.400 0.219 0.000 2.346 7 K HA 0.551 4.870 4.320 -0.001 0.000 0.238 7 K C -0.233 176.406 176.600 0.064 0.000 1.039 7 K CA -1.055 55.303 56.287 0.119 0.000 0.861 7 K CB 0.253 32.812 32.500 0.098 0.000 1.278 7 K HN -0.068 nan 8.250 nan 0.000 0.460 8 R N 1.961 122.485 120.500 0.040 0.000 2.538 8 R HA 0.099 4.439 4.340 -0.001 0.000 0.282 8 R C -1.892 174.418 176.300 0.017 0.000 1.009 8 R CA -1.162 54.949 56.100 0.019 0.000 1.063 8 R CB 0.338 30.646 30.300 0.013 0.000 0.945 8 R HN 0.503 nan 8.270 nan 0.000 0.414 9 P HA 0.041 nan 4.420 nan 0.000 0.249 9 P C -0.666 176.636 177.300 0.003 0.000 1.737 9 P CA 0.230 63.333 63.100 0.005 0.000 1.128 9 P CB 0.125 31.821 31.700 -0.007 0.000 1.942 10 L N 2.673 123.901 121.223 0.009 0.000 2.326 10 L HA 0.474 4.813 4.340 -0.001 0.000 0.278 10 L C 0.556 177.431 176.870 0.007 0.000 1.092 10 L CA -0.581 54.263 54.840 0.006 0.000 0.810 10 L CB 1.513 43.577 42.059 0.008 0.000 1.153 10 L HN 0.059 nan 8.230 nan 0.000 0.439 11 V N 1.627 121.544 119.914 0.005 0.000 3.078 11 V HA 0.385 4.504 4.120 -0.001 0.000 0.311 11 V C -0.190 175.909 176.094 0.007 0.000 1.138 11 V CA -0.475 61.829 62.300 0.007 0.000 1.007 11 V CB 2.948 34.771 31.823 0.001 0.000 1.045 11 V HN 0.756 nan 8.190 nan 0.000 0.432 12 T N 5.410 119.971 114.554 0.012 0.000 2.869 12 T HA 0.591 4.941 4.350 -0.001 0.000 0.295 12 T C -0.248 174.460 174.700 0.012 0.000 0.987 12 T CA 0.184 62.290 62.100 0.011 0.000 1.109 12 T CB 0.266 69.142 68.868 0.013 0.000 0.932 12 T HN 0.609 nan 8.240 nan 0.000 0.518 13 I N -1.437 119.137 120.570 0.007 0.000 2.892 13 I HA 0.954 5.124 4.170 -0.001 0.000 0.306 13 I C -0.206 175.913 176.117 0.003 0.000 1.078 13 I CA -1.611 59.694 61.300 0.008 0.000 1.032 13 I CB 1.889 39.891 38.000 0.003 0.000 1.229 13 I HN 0.549 nan 8.210 nan 0.000 0.435 14 R N 4.166 124.668 120.500 0.004 0.000 2.480 14 R HA 0.885 5.224 4.340 -0.001 0.000 0.306 14 R C -1.522 174.773 176.300 -0.008 0.000 0.958 14 R CA -0.555 55.543 56.100 -0.003 0.000 0.861 14 R CB 1.358 31.658 30.300 -0.001 0.000 1.171 14 R HN 0.898 nan 8.270 nan 0.000 0.445 15 I N 0.916 121.475 120.570 -0.018 0.000 2.607 15 I HA 0.579 4.748 4.170 -0.001 0.000 0.290 15 I C 0.994 177.088 176.117 -0.040 0.000 1.129 15 I CA 0.197 61.479 61.300 -0.029 0.000 1.042 15 I CB 2.270 40.248 38.000 -0.038 0.000 1.242 15 I HN 1.144 nan 8.210 nan 0.000 0.421 16 G N 4.595 113.369 108.800 -0.043 0.000 2.296 16 G HA2 -0.128 3.831 3.960 -0.001 0.000 0.282 16 G HA3 -0.128 3.831 3.960 -0.001 0.000 0.282 16 G C 1.066 175.947 174.900 -0.032 0.000 1.014 16 G CA 0.645 45.717 45.100 -0.046 0.000 0.812 16 G HN 2.104 nan 8.290 nan 0.000 0.508 17 G N -3.711 105.075 108.800 -0.023 0.000 2.195 17 G HA2 0.296 4.256 3.960 -0.001 0.000 0.246 17 G HA3 0.296 4.256 3.960 -0.001 0.000 0.246 17 G C 0.477 175.368 174.900 -0.016 0.000 0.984 17 G CA 1.500 46.590 45.100 -0.016 0.000 0.633 17 G HN 2.245 nan 8.290 nan 0.000 0.525 18 Q N 0.304 120.092 119.800 -0.020 0.000 2.245 18 Q HA 0.841 5.180 4.340 -0.001 0.000 0.256 18 Q C 0.057 176.049 176.000 -0.014 0.000 0.942 18 Q CA -0.504 55.288 55.803 -0.018 0.000 0.896 18 Q CB 1.101 29.825 28.738 -0.024 0.000 1.272 18 Q HN 0.830 nan 8.270 nan 0.000 0.442 19 L N 1.946 123.163 121.223 -0.010 0.000 2.292 19 L HA 0.572 4.912 4.340 -0.001 0.000 0.284 19 L C -0.086 176.780 176.870 -0.008 0.000 1.065 19 L CA -0.437 54.400 54.840 -0.006 0.000 0.806 19 L CB 1.475 43.532 42.059 -0.003 0.000 1.175 19 L HN 0.755 nan 8.230 nan 0.000 0.431 20 K N 1.419 121.815 120.400 -0.007 0.000 2.482 20 K HA 0.591 4.910 4.320 -0.001 0.000 0.257 20 K C -0.518 176.080 176.600 -0.004 0.000 0.969 20 K CA -0.589 55.694 56.287 -0.008 0.000 0.842 20 K CB 2.012 34.504 32.500 -0.012 0.000 1.359 20 K HN 0.558 nan 8.250 nan 0.000 0.441 21 E N 0.646 120.844 120.200 -0.004 0.000 2.227 21 E HA 0.666 5.015 4.350 -0.001 0.000 0.282 21 E C -1.073 175.525 176.600 -0.003 0.000 1.015 21 E CA -0.653 55.746 56.400 -0.001 0.000 0.823 21 E CB 1.568 31.268 29.700 -0.000 0.000 1.081 21 E HN 0.636 nan 8.360 nan 0.000 0.396 22 A N 1.812 124.631 122.820 -0.002 0.000 2.515 22 A HA 0.705 5.025 4.320 -0.001 0.000 0.298 22 A C -1.015 176.566 177.584 -0.005 0.000 1.059 22 A CA -0.629 51.405 52.037 -0.005 0.000 0.698 22 A CB 1.492 20.489 19.000 -0.005 0.000 1.289 22 A HN 1.063 nan 8.150 nan 0.000 0.404 23 L N 2.018 123.237 121.223 -0.007 0.000 2.290 23 L HA 0.510 4.849 4.340 -0.001 0.000 0.284 23 L C -0.686 176.178 176.870 -0.011 0.000 1.078 23 L CA -0.118 54.717 54.840 -0.008 0.000 0.815 23 L CB 0.466 42.520 42.059 -0.009 0.000 1.162 23 L HN 0.583 nan 8.230 nan 0.000 0.435 24 L N 5.158 126.374 121.223 -0.013 0.000 2.315 24 L HA 0.291 4.630 4.340 -0.001 0.000 0.283 24 L C -0.394 176.465 176.870 -0.018 0.000 1.089 24 L CA -0.040 54.790 54.840 -0.017 0.000 0.833 24 L CB 0.397 42.444 42.059 -0.020 0.000 1.170 24 L HN 0.584 nan 8.230 nan 0.000 0.442 25 D N 1.887 122.277 120.400 -0.017 0.000 2.454 25 D HA 0.115 4.754 4.640 -0.001 0.000 0.247 25 D C 1.084 177.374 176.300 -0.018 0.000 1.129 25 D CA -0.399 53.589 54.000 -0.019 0.000 0.877 25 D CB 1.579 42.368 40.800 -0.019 0.000 1.082 25 D HN 0.583 nan 8.370 nan 0.000 0.537 26 T N -0.138 114.405 114.554 -0.018 0.000 3.072 26 T HA 0.049 4.399 4.350 -0.001 0.000 0.266 26 T C 1.740 176.431 174.700 -0.015 0.000 1.127 26 T CA 0.719 62.811 62.100 -0.014 0.000 1.107 26 T CB 0.129 68.990 68.868 -0.011 0.000 0.910 26 T HN 0.298 nan 8.240 nan 0.000 0.513 27 G N 1.169 109.956 108.800 -0.020 0.000 2.494 27 G HA2 0.400 4.360 3.960 -0.001 0.000 0.216 27 G HA3 0.400 4.360 3.960 -0.001 0.000 0.216 27 G C 0.674 175.561 174.900 -0.022 0.000 1.140 27 G CA 0.088 45.174 45.100 -0.023 0.000 0.801 27 G HN 0.814 nan 8.290 nan 0.000 0.536 28 A N 0.821 123.629 122.820 -0.020 0.000 2.354 28 A HA 0.444 4.764 4.320 -0.001 0.000 0.281 28 A C 0.887 178.465 177.584 -0.011 0.000 1.174 28 A CA -0.288 51.738 52.037 -0.019 0.000 0.828 28 A CB 0.482 19.472 19.000 -0.017 0.000 1.099 28 A HN 0.125 nan 8.150 nan 0.000 0.516 29 D N 1.369 121.765 120.400 -0.008 0.000 2.144 29 D HA -0.048 4.592 4.640 -0.001 0.000 0.200 29 D C 0.063 176.366 176.300 0.006 0.000 0.978 29 D CA 1.589 55.589 54.000 0.000 0.000 0.833 29 D CB 0.201 41.003 40.800 0.003 0.000 0.961 29 D HN 0.752 nan 8.370 nan 0.000 0.470 30 D N -1.529 118.875 120.400 0.007 0.000 2.490 30 D HA 0.264 4.903 4.640 -0.001 0.000 0.232 30 D C -1.005 175.301 176.300 0.011 0.000 1.053 30 D CA -0.472 53.537 54.000 0.015 0.000 0.914 30 D CB 1.908 42.721 40.800 0.023 0.000 1.431 30 D HN -0.321 nan 8.370 nan 0.000 0.483 31 T N 0.815 115.379 114.554 0.017 0.000 2.856 31 T HA 0.457 4.807 4.350 -0.001 0.000 0.292 31 T C -0.825 173.886 174.700 0.018 0.000 0.980 31 T CA -0.428 61.680 62.100 0.013 0.000 1.091 31 T CB 1.025 69.902 68.868 0.015 0.000 0.936 31 T HN 0.190 nan 8.240 nan 0.000 0.503 32 V N 5.737 125.657 119.914 0.010 0.000 2.569 32 V HA 0.637 4.756 4.120 -0.001 0.000 0.301 32 V C -1.366 174.730 176.094 0.002 0.000 1.044 32 V CA -0.786 61.521 62.300 0.011 0.000 0.874 32 V CB 1.004 32.830 31.823 0.006 0.000 1.002 32 V HN 0.786 nan 8.190 nan 0.000 0.424 33 L N 4.197 125.421 121.223 0.003 0.000 2.330 33 L HA 0.666 5.005 4.340 -0.001 0.000 0.271 33 L C 0.459 177.322 176.870 -0.013 0.000 1.013 33 L CA -0.822 54.013 54.840 -0.009 0.000 0.816 33 L CB 1.833 43.882 42.059 -0.017 0.000 1.287 33 L HN 0.618 nan 8.230 nan 0.000 0.435 34 E N 1.271 121.460 120.200 -0.018 0.000 2.422 34 E HA -0.024 4.325 4.350 -0.001 0.000 0.260 34 E C -0.343 176.241 176.600 -0.026 0.000 1.108 34 E CA -0.120 56.268 56.400 -0.020 0.000 0.943 34 E CB 0.660 30.349 29.700 -0.019 0.000 0.961 34 E HN 0.316 nan 8.360 nan 0.000 0.443 35 E N 2.026 122.209 120.200 -0.027 0.000 2.820 35 E HA -0.098 4.251 4.350 -0.001 0.000 0.251 35 E C -0.014 176.562 176.600 -0.039 0.000 0.944 35 E CA 0.840 57.219 56.400 -0.034 0.000 0.955 35 E CB -0.265 29.415 29.700 -0.032 0.000 0.904 35 E HN 0.350 nan 8.360 nan 0.000 0.513 36 M N 1.460 121.030 119.600 -0.050 0.000 2.520 36 M HA 0.381 4.861 4.480 -0.001 0.000 0.280 36 M C -0.743 175.512 176.300 -0.075 0.000 1.232 36 M CA -0.987 54.276 55.300 -0.062 0.000 0.892 36 M CB 1.630 34.184 32.600 -0.077 0.000 1.728 36 M HN -0.031 nan 8.290 nan 0.000 0.475 37 N N 2.295 120.958 118.700 -0.063 0.000 3.234 37 N HA 0.475 5.214 4.740 -0.001 0.000 0.272 37 N C -1.642 173.828 175.510 -0.067 0.000 1.254 37 N CA -0.236 52.788 53.050 -0.043 0.000 1.087 37 N CB 0.109 38.588 38.487 -0.013 0.000 1.356 37 N HN 0.700 nan 8.380 nan 0.000 0.511 38 L N 2.233 123.356 121.223 -0.167 0.000 2.397 38 L HA 0.425 4.764 4.340 -0.001 0.000 0.271 38 L C -1.477 175.339 176.870 -0.090 0.000 1.148 38 L CA -1.620 53.062 54.840 -0.264 0.000 0.825 38 L CB 0.509 42.159 42.059 -0.682 0.000 1.117 38 L HN 0.315 nan 8.230 nan 0.000 0.456 39 P HA 0.411 nan 4.420 nan 0.000 0.275 39 P C -0.199 177.209 177.300 0.181 0.000 1.228 39 P CA 0.040 63.197 63.100 0.095 0.000 0.786 39 P CB 1.481 33.213 31.700 0.054 0.000 0.927 40 G N -0.955 108.019 108.800 0.291 0.000 2.351 40 G HA2 0.427 4.386 3.960 -0.001 0.000 0.353 40 G HA3 0.427 4.386 3.960 -0.001 0.000 0.353 40 G C -1.118 173.981 174.900 0.331 0.000 1.358 40 G CA -0.331 44.963 45.100 0.322 0.000 0.995 40 G HN 0.571 nan 8.290 nan 0.000 0.611 41 K N -0.094 120.415 120.400 0.181 0.000 2.218 41 K HA 0.741 5.060 4.320 -0.001 0.000 0.276 41 K C 0.219 176.806 176.600 -0.022 0.000 1.022 41 K CA 0.345 56.642 56.287 0.017 0.000 0.946 41 K CB 0.722 33.199 32.500 -0.039 0.000 1.000 41 K HN 1.712 nan 8.250 nan 0.000 0.468 42 W N -1.528 119.607 121.300 -0.274 0.000 2.975 42 W HA 0.786 5.447 4.660 0.001 0.000 0.342 42 W C -0.436 175.930 176.519 -0.255 0.000 1.168 42 W CA -0.757 56.303 57.345 -0.475 0.000 1.141 42 W CB 0.587 29.481 29.460 -0.944 0.000 1.445 42 W HN 0.817 nan 8.180 nan 0.000 0.560 43 K N 1.451 121.952 120.400 0.168 0.000 2.371 43 K HA 0.700 5.020 4.320 -0.001 0.000 0.251 43 K C -3.147 173.647 176.600 0.324 0.000 0.934 43 K CA -1.698 54.645 56.287 0.094 0.000 0.798 43 K CB 1.182 33.690 32.500 0.014 0.000 1.204 43 K HN 0.306 nan 8.250 nan 0.000 0.427 44 P HA 0.365 nan 4.420 nan 0.000 0.276 44 P C -0.922 176.459 177.300 0.136 0.000 1.230 44 P CA -0.295 62.970 63.100 0.274 0.000 0.776 44 P CB 0.756 32.604 31.700 0.247 0.000 0.888 45 K N 2.315 122.779 120.400 0.107 0.000 2.512 45 K HA 0.617 4.936 4.320 -0.001 0.000 0.263 45 K C -1.137 175.516 176.600 0.088 0.000 0.966 45 K CA -0.799 55.539 56.287 0.085 0.000 0.851 45 K CB 1.565 34.113 32.500 0.080 0.000 1.395 45 K HN 0.384 nan 8.250 nan 0.000 0.440 46 M N 4.349 124.016 119.600 0.112 0.000 2.253 46 M HA 0.430 4.909 4.480 -0.001 0.000 0.314 46 M C -0.425 176.037 176.300 0.271 0.000 1.019 46 M CA -0.695 54.716 55.300 0.184 0.000 0.932 46 M CB 0.946 33.639 32.600 0.156 0.000 1.606 46 M HN 0.529 nan 8.290 nan 0.000 0.430 47 I N -0.202 120.507 120.570 0.231 0.000 2.646 47 I HA 1.053 5.222 4.170 -0.001 0.000 0.299 47 I C 0.042 176.080 176.117 -0.131 0.000 1.036 47 I CA -0.706 60.656 61.300 0.104 0.000 1.074 47 I CB 2.295 40.309 38.000 0.025 0.000 1.258 47 I HN 0.637 nan 8.210 nan 0.000 0.430 48 G N 1.753 110.216 108.800 -0.562 0.000 2.658 48 G HA2 0.870 4.829 3.960 -0.001 0.000 0.292 48 G HA3 0.870 4.829 3.960 -0.001 0.000 0.292 48 G C -0.785 173.760 174.900 -0.591 0.000 1.320 48 G CA -0.512 43.886 45.100 -1.171 0.000 0.933 48 G HN 1.156 nan 8.290 nan 0.000 0.476 49 G N -1.207 107.317 108.800 -0.460 0.000 2.485 49 G HA2 0.376 4.335 3.960 -0.001 0.000 0.182 49 G HA3 0.376 4.335 3.960 -0.001 0.000 0.182 49 G C -0.995 173.798 174.900 -0.178 0.000 1.172 49 G CA -0.829 44.124 45.100 -0.245 0.000 0.996 49 G HN 0.728 nan 8.290 nan 0.000 0.496 50 I N 2.022 122.526 120.570 -0.110 0.000 2.683 50 I HA 0.314 4.483 4.170 -0.001 0.000 0.286 50 I C 1.602 177.680 176.117 -0.065 0.000 1.175 50 I CA 2.167 63.423 61.300 -0.072 0.000 1.429 50 I CB 0.849 38.819 38.000 -0.051 0.000 1.371 50 I HN 1.509 nan 8.210 nan 0.000 0.569 51 G N 3.504 112.279 108.800 -0.041 0.000 2.217 51 G HA2 -0.050 3.909 3.960 -0.001 0.000 0.246 51 G HA3 -0.050 3.909 3.960 -0.001 0.000 0.246 51 G C 0.526 175.425 174.900 -0.002 0.000 0.990 51 G CA -0.178 44.911 45.100 -0.018 0.000 0.627 51 G HN 1.550 nan 8.290 nan 0.000 0.522 52 G N -1.301 107.480 108.800 -0.032 0.000 2.295 52 G HA2 0.402 4.361 3.960 -0.001 0.000 0.195 52 G HA3 0.402 4.361 3.960 -0.001 0.000 0.195 52 G C -0.674 174.171 174.900 -0.092 0.000 1.269 52 G CA -0.108 45.024 45.100 0.053 0.000 1.170 52 G HN 1.123 nan 8.290 nan 0.000 0.511 53 F N 0.824 120.775 119.950 0.001 0.000 2.538 53 F HA 0.820 5.346 4.527 -0.001 0.000 0.325 53 F C 0.810 176.610 175.800 -0.000 0.000 1.066 53 F CA -0.529 57.471 58.000 0.001 0.000 0.946 53 F CB 1.986 40.988 39.000 0.003 0.000 1.199 53 F HN 0.644 nan 8.300 nan 0.000 0.473 54 I N -1.188 119.479 120.570 0.161 0.000 2.785 54 I HA 0.838 5.008 4.170 -0.001 0.000 0.302 54 I C -0.627 175.555 176.117 0.108 0.000 1.069 54 I CA -1.227 60.133 61.300 0.100 0.000 1.045 54 I CB 1.488 39.511 38.000 0.039 0.000 1.236 54 I HN 0.521 nan 8.210 nan 0.000 0.429 55 K N 4.396 124.838 120.400 0.070 0.000 2.227 55 K HA 0.757 5.076 4.320 -0.001 0.000 0.280 55 K C -0.488 176.123 176.600 0.018 0.000 1.041 55 K CA -0.138 56.181 56.287 0.053 0.000 0.905 55 K CB 0.955 33.476 32.500 0.036 0.000 1.068 55 K HN 0.931 nan 8.250 nan 0.000 0.470 56 V N -1.423 118.502 119.914 0.017 0.000 3.126 56 V HA 0.732 4.851 4.120 -0.001 0.000 0.314 56 V C -0.446 175.615 176.094 -0.055 0.000 1.138 56 V CA -1.486 60.803 62.300 -0.019 0.000 1.034 56 V CB 2.012 33.843 31.823 0.013 0.000 1.075 56 V HN 0.815 nan 8.190 nan 0.000 0.442 57 R N 1.290 121.713 120.500 -0.129 0.000 2.338 57 R HA 0.467 4.806 4.340 -0.001 0.000 0.317 57 R C -0.715 175.547 176.300 -0.064 0.000 0.968 57 R CA -0.457 55.503 56.100 -0.234 0.000 0.849 57 R CB 1.882 31.752 30.300 -0.715 0.000 1.128 57 R HN 0.879 nan 8.270 nan 0.000 0.448 58 Q N 3.481 123.290 119.800 0.016 0.000 2.322 58 Q HA 0.184 4.523 4.340 -0.001 0.000 0.256 58 Q C -1.355 174.654 176.000 0.015 0.000 0.960 58 Q CA -0.263 55.576 55.803 0.060 0.000 0.934 58 Q CB 0.621 29.405 28.738 0.076 0.000 1.200 58 Q HN 0.486 nan 8.270 nan 0.000 0.435 59 Y N 1.996 122.360 120.300 0.107 0.000 2.409 59 Y HA 0.370 4.918 4.550 -0.002 0.000 0.339 59 Y C 0.012 175.956 175.900 0.072 0.000 1.033 59 Y CA -0.659 57.506 58.100 0.109 0.000 1.094 59 Y CB 1.607 40.119 38.460 0.087 0.000 1.210 59 Y HN 0.547 nan 8.280 nan 0.000 0.456 60 D N 1.869 122.401 120.400 0.220 0.000 2.350 60 D HA 0.162 4.801 4.640 -0.001 0.000 0.238 60 D C -0.500 175.869 176.300 0.116 0.000 0.989 60 D CA -0.438 53.642 54.000 0.132 0.000 0.921 60 D CB 1.730 42.584 40.800 0.091 0.000 1.297 60 D HN 0.484 nan 8.370 nan 0.000 0.490 61 Q N 0.336 120.184 119.800 0.079 0.000 2.475 61 Q HA -0.155 4.184 4.340 -0.001 0.000 0.280 61 Q C -0.502 175.530 176.000 0.054 0.000 1.234 61 Q CA 0.647 56.486 55.803 0.059 0.000 0.873 61 Q CB -1.093 27.677 28.738 0.053 0.000 1.256 61 Q HN 0.460 nan 8.270 nan 0.000 0.475 62 I N 1.491 122.093 120.570 0.054 0.000 2.352 62 I HA 0.258 4.428 4.170 -0.001 0.000 0.290 62 I C -1.852 174.275 176.117 0.017 0.000 1.036 62 I CA -2.165 59.152 61.300 0.028 0.000 1.336 62 I CB 0.607 38.616 38.000 0.016 0.000 1.407 62 I HN -0.136 nan 8.210 nan 0.000 0.497 63 P HA 0.414 nan 4.420 nan 0.000 0.284 63 P C -0.839 176.463 177.300 0.003 0.000 1.253 63 P CA -0.346 62.760 63.100 0.010 0.000 0.800 63 P CB 1.378 33.084 31.700 0.009 0.000 0.961 64 V N 0.436 120.356 119.914 0.010 0.000 2.808 64 V HA 0.685 4.805 4.120 -0.001 0.000 0.308 64 V C -0.001 176.104 176.094 0.020 0.000 1.099 64 V CA -0.811 61.494 62.300 0.009 0.000 0.920 64 V CB 1.642 33.470 31.823 0.008 0.000 1.014 64 V HN 0.551 nan 8.190 nan 0.000 0.425 65 E N 3.601 123.813 120.200 0.020 0.000 2.145 65 E HA 0.789 5.138 4.350 -0.001 0.000 0.270 65 E C -1.020 175.605 176.600 0.042 0.000 0.906 65 E CA -0.519 55.902 56.400 0.036 0.000 0.761 65 E CB 1.790 31.506 29.700 0.027 0.000 1.116 65 E HN 0.699 nan 8.360 nan 0.000 0.408 66 I N 1.409 122.016 120.570 0.062 0.000 2.354 66 I HA 0.265 4.434 4.170 -0.001 0.000 0.286 66 I C 0.011 176.183 176.117 0.092 0.000 1.007 66 I CA -0.546 60.782 61.300 0.047 0.000 1.167 66 I CB 1.382 39.392 38.000 0.017 0.000 1.320 66 I HN 0.805 nan 8.210 nan 0.000 0.458 67 C N 5.722 125.071 119.300 0.083 0.000 4.167 67 C HA -0.151 4.309 4.460 -0.001 0.000 0.302 67 C C 1.663 176.774 174.990 0.202 0.000 1.384 67 C CA 0.630 59.722 59.018 0.124 0.000 2.041 67 C CB -2.522 25.288 27.740 0.116 0.000 1.303 67 C HN 1.318 nan 8.230 nan 0.000 0.718 68 G N -0.402 108.461 108.800 0.105 0.000 2.166 68 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.260 68 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.260 68 G C -0.054 174.841 174.900 -0.008 0.000 0.986 68 G CA 0.784 45.905 45.100 0.034 0.000 0.683 68 G HN 0.928 nan 8.290 nan 0.000 0.527 69 H N 0.727 119.798 119.070 0.002 0.000 2.488 69 H HA 0.589 5.145 4.556 -0.001 0.000 0.322 69 H C 0.673 176.002 175.328 0.002 0.000 1.078 69 H CA 0.172 56.221 56.048 0.002 0.000 1.260 69 H CB 1.345 31.109 29.762 0.003 0.000 1.425 69 H HN 0.537 nan 8.280 nan 0.000 0.471 70 K N 1.653 122.107 120.400 0.090 0.000 2.174 70 K HA 0.732 5.051 4.320 -0.001 0.000 0.275 70 K C -0.436 176.200 176.600 0.059 0.000 1.015 70 K CA -0.082 56.238 56.287 0.055 0.000 0.933 70 K CB 1.302 33.817 32.500 0.025 0.000 1.025 70 K HN 0.779 nan 8.250 nan 0.000 0.463 71 A N 0.734 123.579 122.820 0.043 0.000 2.583 71 A HA 0.917 5.237 4.320 -0.001 0.000 0.289 71 A C -1.301 176.299 177.584 0.026 0.000 1.151 71 A CA -0.519 51.538 52.037 0.035 0.000 0.695 71 A CB 1.237 20.256 19.000 0.032 0.000 1.290 71 A HN 1.436 nan 8.150 nan 0.000 0.419 72 I N -0.444 120.141 120.570 0.025 0.000 2.715 72 I HA 0.627 4.797 4.170 -0.001 0.000 0.288 72 I C -0.210 175.924 176.117 0.028 0.000 1.371 72 I CA 0.528 61.843 61.300 0.025 0.000 1.056 72 I CB 1.748 39.762 38.000 0.024 0.000 1.339 72 I HN 1.453 nan 8.210 nan 0.000 0.425 73 G N 3.791 112.611 108.800 0.034 0.000 2.435 73 G HA2 0.298 4.257 3.960 -0.001 0.000 0.296 73 G HA3 0.298 4.257 3.960 -0.001 0.000 0.296 73 G C -1.282 173.650 174.900 0.053 0.000 1.240 73 G CA -0.432 44.692 45.100 0.039 0.000 0.872 73 G HN 0.439 nan 8.290 nan 0.000 0.480 74 T N 0.177 114.765 114.554 0.057 0.000 2.884 74 T HA 0.533 4.882 4.350 -0.001 0.000 0.298 74 T C -0.421 174.324 174.700 0.076 0.000 0.998 74 T CA 0.082 62.228 62.100 0.078 0.000 1.124 74 T CB 1.402 70.311 68.868 0.068 0.000 0.931 74 T HN 0.530 nan 8.240 nan 0.000 0.531 75 V N 4.566 124.546 119.914 0.110 0.000 2.638 75 V HA 0.455 4.574 4.120 -0.001 0.000 0.306 75 V C -0.483 175.699 176.094 0.146 0.000 1.052 75 V CA -0.856 61.501 62.300 0.095 0.000 0.885 75 V CB 1.835 33.695 31.823 0.062 0.000 0.999 75 V HN 0.693 nan 8.190 nan 0.000 0.424 76 L N 5.265 126.548 121.223 0.100 0.000 2.295 76 L HA 0.684 5.023 4.340 -0.001 0.000 0.285 76 L C -0.670 176.249 176.870 0.082 0.000 1.035 76 L CA -0.792 54.105 54.840 0.097 0.000 0.806 76 L CB 1.814 43.907 42.059 0.057 0.000 1.214 76 L HN 0.304 nan 8.230 nan 0.000 0.426 77 V N 2.072 122.041 119.914 0.092 0.000 2.448 77 V HA 0.903 5.022 4.120 -0.001 0.000 0.295 77 V C 0.335 176.426 176.094 -0.006 0.000 1.025 77 V CA -0.256 62.071 62.300 0.046 0.000 0.859 77 V CB 1.461 33.334 31.823 0.084 0.000 0.988 77 V HN 0.976 nan 8.190 nan 0.000 0.431 78 G N 4.589 113.379 108.800 -0.016 0.000 2.550 78 G HA2 0.526 4.485 3.960 -0.001 0.000 0.293 78 G HA3 0.526 4.485 3.960 -0.001 0.000 0.293 78 G C -2.902 171.986 174.900 -0.021 0.000 1.402 78 G CA -0.670 44.413 45.100 -0.027 0.000 0.784 78 G HN 0.381 nan 8.290 nan 0.000 0.482 79 P HA 0.081 nan 4.420 nan 0.000 0.285 79 P C 0.686 177.980 177.300 -0.011 0.000 1.521 79 P CA 0.338 63.430 63.100 -0.014 0.000 0.792 79 P CB -0.478 31.216 31.700 -0.011 0.000 1.613 80 T N 2.138 116.685 114.554 -0.012 0.000 2.932 80 T HA 0.097 4.447 4.350 -0.001 0.000 0.312 80 T C -0.917 173.776 174.700 -0.012 0.000 1.071 80 T CA -1.315 60.777 62.100 -0.012 0.000 1.128 80 T CB 0.421 69.281 68.868 -0.013 0.000 0.984 80 T HN 0.074 nan 8.240 nan 0.000 0.549 81 P HA 0.060 nan 4.420 nan 0.000 0.221 81 P C -0.109 177.185 177.300 -0.010 0.000 1.150 81 P CA 0.542 63.636 63.100 -0.010 0.000 0.800 81 P CB 0.167 31.861 31.700 -0.009 0.000 0.787 82 V N 0.513 120.420 119.914 -0.011 0.000 2.789 82 V HA 0.281 4.400 4.120 -0.001 0.000 0.311 82 V C 0.009 176.097 176.094 -0.011 0.000 1.073 82 V CA -1.103 61.191 62.300 -0.010 0.000 0.921 82 V CB 1.926 33.743 31.823 -0.010 0.000 1.009 82 V HN -0.068 nan 8.190 nan 0.000 0.426 83 N N 3.007 121.701 118.700 -0.010 0.000 2.513 83 N HA 0.464 5.203 4.740 -0.001 0.000 0.268 83 N C -0.861 174.644 175.510 -0.009 0.000 1.180 83 N CA 0.161 53.205 53.050 -0.010 0.000 0.948 83 N CB 1.518 39.999 38.487 -0.010 0.000 1.083 83 N HN 0.554 nan 8.380 nan 0.000 0.455 84 I N 3.047 123.612 120.570 -0.009 0.000 2.466 84 I HA 0.276 4.445 4.170 -0.001 0.000 0.289 84 I C -0.337 175.776 176.117 -0.007 0.000 1.026 84 I CA -0.716 60.578 61.300 -0.009 0.000 1.078 84 I CB 1.809 39.801 38.000 -0.012 0.000 1.249 84 I HN 0.176 nan 8.210 nan 0.000 0.429 85 I N 5.458 126.023 120.570 -0.008 0.000 2.304 85 I HA 0.393 4.563 4.170 -0.001 0.000 0.291 85 I C 0.791 176.903 176.117 -0.008 0.000 1.018 85 I CA 0.081 61.377 61.300 -0.006 0.000 1.260 85 I CB 0.662 38.657 38.000 -0.009 0.000 1.390 85 I HN 0.614 nan 8.210 nan 0.000 0.475 86 G N 5.516 114.314 108.800 -0.004 0.000 2.705 86 G HA2 0.445 4.404 3.960 -0.001 0.000 0.299 86 G HA3 0.445 4.404 3.960 -0.001 0.000 0.299 86 G C 0.834 175.732 174.900 -0.003 0.000 1.315 86 G CA -0.543 44.555 45.100 -0.004 0.000 1.045 86 G HN 0.549 nan 8.290 nan 0.000 0.517 87 R N 0.069 120.568 120.500 -0.003 0.000 2.139 87 R HA -0.159 4.181 4.340 -0.001 0.000 0.243 87 R C 2.505 178.807 176.300 0.003 0.000 1.145 87 R CA 1.686 57.785 56.100 -0.001 0.000 0.976 87 R CB -0.145 30.155 30.300 -0.000 0.000 0.866 87 R HN 0.705 nan 8.270 nan 0.000 0.449 88 N N 1.102 119.806 118.700 0.007 0.000 2.205 88 N HA -0.207 4.533 4.740 -0.001 0.000 0.186 88 N C 1.481 176.997 175.510 0.011 0.000 1.015 88 N CA 1.566 54.623 53.050 0.012 0.000 0.862 88 N CB -0.233 38.265 38.487 0.018 0.000 0.986 88 N HN 0.315 nan 8.380 nan 0.000 0.429 89 L N -0.254 120.973 121.223 0.008 0.000 2.408 89 L HA 0.208 4.547 4.340 -0.001 0.000 0.215 89 L C 2.443 179.312 176.870 -0.002 0.000 1.081 89 L CA 0.026 54.870 54.840 0.007 0.000 0.840 89 L CB -0.156 41.907 42.059 0.008 0.000 1.002 89 L HN 0.000 nan 8.230 nan 0.000 0.468 90 L N 0.204 121.422 121.223 -0.009 0.000 2.083 90 L HA -0.173 4.167 4.340 -0.001 0.000 0.209 90 L C 2.827 179.686 176.870 -0.018 0.000 1.083 90 L CA 1.889 56.717 54.840 -0.021 0.000 0.752 90 L CB -0.989 41.058 42.059 -0.020 0.000 0.899 90 L HN 0.436 nan 8.230 nan 0.000 0.433 91 T N -3.149 111.401 114.554 -0.007 0.000 2.788 91 T HA -0.246 4.103 4.350 -0.001 0.000 0.268 91 T C 1.752 176.452 174.700 0.001 0.000 1.044 91 T CA 1.100 63.199 62.100 -0.003 0.000 1.139 91 T CB -0.337 68.532 68.868 0.002 0.000 0.867 91 T HN 0.388 nan 8.240 nan 0.000 0.454 92 Q N 0.984 120.787 119.800 0.006 0.000 2.224 92 Q HA 0.121 4.460 4.340 -0.001 0.000 0.203 92 Q C 2.279 178.292 176.000 0.022 0.000 0.970 92 Q CA 1.167 56.980 55.803 0.016 0.000 0.865 92 Q CB -0.434 28.317 28.738 0.021 0.000 0.922 92 Q HN 0.843 nan 8.270 nan 0.000 0.445 93 I N -4.015 116.555 120.570 -0.000 0.000 3.875 93 I HA 0.371 4.540 4.170 -0.001 0.000 0.329 93 I C 0.714 176.803 176.117 -0.047 0.000 1.295 93 I CA 0.378 61.668 61.300 -0.016 0.000 1.129 93 I CB -0.128 37.804 38.000 -0.114 0.000 1.008 93 I HN 0.121 nan 8.210 nan 0.000 0.413 94 G N 1.755 110.543 108.800 -0.020 0.000 2.198 94 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.257 94 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.257 94 G C 0.195 175.073 174.900 -0.036 0.000 1.042 94 G CA 0.144 45.234 45.100 -0.016 0.000 0.791 94 G HN 0.640 nan 8.290 nan 0.000 0.502 95 C N 0.597 119.868 119.300 -0.048 0.000 2.593 95 C HA 0.829 5.288 4.460 -0.001 0.000 0.409 95 C C 0.956 175.929 174.990 -0.027 0.000 1.304 95 C CA 0.806 59.794 59.018 -0.051 0.000 2.007 95 C CB 0.810 28.514 27.740 -0.060 0.000 2.614 95 C HN 0.695 nan 8.230 nan 0.000 0.585 96 T N 5.138 119.679 114.554 -0.021 0.000 2.903 96 T HA 0.569 4.918 4.350 -0.001 0.000 0.299 96 T C -1.143 173.559 174.700 0.003 0.000 1.093 96 T CA -0.454 61.641 62.100 -0.009 0.000 1.002 96 T CB 0.948 69.808 68.868 -0.013 0.000 1.127 96 T HN 0.678 nan 8.240 nan 0.000 0.488 97 L N 3.534 124.770 121.223 0.023 0.000 2.309 97 L HA 0.615 4.954 4.340 -0.001 0.000 0.282 97 L C -0.502 176.412 176.870 0.073 0.000 1.036 97 L CA -0.714 54.162 54.840 0.061 0.000 0.806 97 L CB 1.446 43.566 42.059 0.103 0.000 1.220 97 L HN 0.681 nan 8.230 nan 0.000 0.429 98 N N 2.846 121.607 118.700 0.103 0.000 2.235 98 N HA 0.767 5.506 4.740 -0.001 0.000 0.293 98 N C -1.261 174.360 175.510 0.184 0.000 1.083 98 N CA -0.504 52.575 53.050 0.048 0.000 0.801 98 N CB 2.178 40.666 38.487 0.001 0.000 1.559 98 N HN 0.394 nan 8.380 nan 0.000 0.472 99 F N 0.000 119.929 119.950 -0.035 0.000 2.286 99 F HA 0.000 4.528 4.527 0.001 0.000 0.279 99 F CA 0.000 57.977 58.000 -0.038 0.000 1.383 99 F CB 0.000 38.972 39.000 -0.047 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574