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 1tsq_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLNTGADD TVLEEMNLPG KWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPVEICGHK AIGTVLVGPT PANIIGRNLL 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 63.113 63.100 0.022 0.000 0.800 1 P CB 0.000 31.716 31.700 0.026 0.000 0.726 2 Q N 1.185 120.992 119.800 0.012 0.000 2.333 2 Q HA 0.559 4.898 4.340 -0.001 0.000 0.265 2 Q C -0.906 175.103 176.000 0.015 0.000 0.989 2 Q CA -0.736 55.074 55.803 0.010 0.000 0.842 2 Q CB 0.883 29.632 28.738 0.019 0.000 1.262 2 Q HN 0.307 nan 8.270 nan 0.000 0.451 3 I N 4.355 124.928 120.570 0.005 0.000 2.339 3 I HA 0.232 4.402 4.170 -0.001 0.000 0.290 3 I C 0.683 176.801 176.117 0.003 0.000 0.994 3 I CA -0.416 60.890 61.300 0.010 0.000 1.191 3 I CB 0.663 38.661 38.000 -0.003 0.000 1.343 3 I HN 0.749 nan 8.210 nan 0.000 0.458 4 T N 3.825 118.394 114.554 0.026 0.000 2.816 4 T HA 0.556 4.905 4.350 -0.001 0.000 0.282 4 T C 0.689 175.354 174.700 -0.059 0.000 0.993 4 T CA -0.605 61.483 62.100 -0.021 0.000 0.994 4 T CB 1.481 70.398 68.868 0.080 0.000 1.025 4 T HN 0.456 nan 8.240 nan 0.000 0.529 5 L N -0.005 121.096 121.223 -0.204 0.000 2.965 5 L HA 0.322 4.661 4.340 -0.001 0.000 0.254 5 L C 1.153 177.945 176.870 -0.131 0.000 1.220 5 L CA -0.566 54.178 54.840 -0.160 0.000 1.023 5 L CB -0.320 41.627 42.059 -0.187 0.000 1.355 5 L HN 0.770 nan 8.230 nan 0.000 0.545 6 W N 1.691 122.984 121.300 -0.013 0.000 2.363 6 W HA -0.111 4.546 4.660 -0.003 0.000 0.296 6 W C 1.385 177.896 176.519 -0.013 0.000 1.212 6 W CA 0.530 57.868 57.345 -0.013 0.000 1.260 6 W CB 0.212 29.666 29.460 -0.009 0.000 1.131 6 W HN 0.118 nan 8.180 nan 0.000 0.530 7 K N -0.111 120.417 120.400 0.213 0.000 2.352 7 K HA 0.544 4.863 4.320 -0.001 0.000 0.240 7 K C -0.330 176.306 176.600 0.061 0.000 1.017 7 K CA -1.041 55.315 56.287 0.116 0.000 0.851 7 K CB 0.942 33.502 32.500 0.101 0.000 1.261 7 K HN -0.271 nan 8.250 nan 0.000 0.451 8 R N 1.507 122.029 120.500 0.037 0.000 2.538 8 R HA 0.054 4.394 4.340 -0.001 0.000 0.282 8 R C -1.897 174.413 176.300 0.015 0.000 1.009 8 R CA -1.139 54.970 56.100 0.016 0.000 1.063 8 R CB 0.005 30.311 30.300 0.010 0.000 0.945 8 R HN 0.475 nan 8.270 nan 0.000 0.414 9 P HA 0.045 nan 4.420 nan 0.000 0.244 9 P C -0.784 176.516 177.300 0.000 0.000 1.769 9 P CA 0.281 63.382 63.100 0.002 0.000 1.102 9 P CB 0.111 31.805 31.700 -0.011 0.000 1.937 10 L N 3.457 124.684 121.223 0.006 0.000 2.307 10 L HA 0.566 4.906 4.340 -0.001 0.000 0.282 10 L C 0.844 177.716 176.870 0.005 0.000 1.051 10 L CA -0.912 53.930 54.840 0.003 0.000 0.804 10 L CB 1.716 43.778 42.059 0.005 0.000 1.197 10 L HN 0.122 nan 8.230 nan 0.000 0.431 11 V N -0.989 118.926 119.914 0.002 0.000 3.130 11 V HA 0.611 4.730 4.120 -0.001 0.000 0.310 11 V C -0.159 175.939 176.094 0.006 0.000 1.158 11 V CA -0.681 61.622 62.300 0.005 0.000 1.029 11 V CB 1.884 33.709 31.823 0.003 0.000 1.057 11 V HN 0.645 nan 8.190 nan 0.000 0.436 12 T N 4.005 118.565 114.554 0.010 0.000 2.856 12 T HA 0.713 5.062 4.350 -0.001 0.000 0.292 12 T C -0.029 174.677 174.700 0.012 0.000 0.980 12 T CA 0.099 62.204 62.100 0.009 0.000 1.091 12 T CB 0.520 69.395 68.868 0.011 0.000 0.936 12 T HN 0.972 nan 8.240 nan 0.000 0.503 13 I N -0.128 120.446 120.570 0.006 0.000 2.828 13 I HA 0.731 4.900 4.170 -0.001 0.000 0.302 13 I C -0.594 175.524 176.117 0.002 0.000 1.101 13 I CA -1.435 59.870 61.300 0.007 0.000 1.031 13 I CB 2.406 40.408 38.000 0.003 0.000 1.231 13 I HN 0.387 nan 8.210 nan 0.000 0.427 14 R N 5.108 125.610 120.500 0.003 0.000 2.437 14 R HA 0.773 5.113 4.340 -0.001 0.000 0.310 14 R C -1.813 174.482 176.300 -0.008 0.000 0.955 14 R CA -0.651 55.447 56.100 -0.003 0.000 0.851 14 R CB 1.831 32.131 30.300 0.000 0.000 1.161 14 R HN 0.931 nan 8.270 nan 0.000 0.446 15 I N 2.554 123.113 120.570 -0.019 0.000 2.722 15 I HA 0.315 4.484 4.170 -0.001 0.000 0.292 15 I C 0.437 176.528 176.117 -0.042 0.000 1.267 15 I CA 0.043 61.325 61.300 -0.029 0.000 1.036 15 I CB 2.071 40.049 38.000 -0.036 0.000 1.281 15 I HN 0.876 nan 8.210 nan 0.000 0.423 16 G N 4.577 113.349 108.800 -0.047 0.000 2.296 16 G HA2 -0.117 3.843 3.960 -0.001 0.000 0.282 16 G HA3 -0.117 3.843 3.960 -0.001 0.000 0.282 16 G C 1.080 175.956 174.900 -0.040 0.000 1.014 16 G CA 1.020 46.086 45.100 -0.055 0.000 0.812 16 G HN 2.121 nan 8.290 nan 0.000 0.508 17 G N -1.762 107.021 108.800 -0.028 0.000 2.358 17 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.224 17 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.224 17 G C 0.518 175.406 174.900 -0.020 0.000 1.073 17 G CA 0.915 46.003 45.100 -0.021 0.000 0.635 17 G HN 1.102 nan 8.290 nan 0.000 0.509 18 Q N -0.012 119.772 119.800 -0.026 0.000 2.368 18 Q HA 0.624 4.964 4.340 -0.001 0.000 0.237 18 Q C -0.590 175.398 176.000 -0.019 0.000 0.987 18 Q CA -0.259 55.530 55.803 -0.023 0.000 0.896 18 Q CB 1.221 29.941 28.738 -0.030 0.000 1.241 18 Q HN 0.284 nan 8.270 nan 0.000 0.485 19 L N 2.615 123.829 121.223 -0.015 0.000 2.322 19 L HA 0.435 4.774 4.340 -0.001 0.000 0.281 19 L C -0.596 176.267 176.870 -0.012 0.000 1.014 19 L CA 0.140 54.973 54.840 -0.010 0.000 0.815 19 L CB 1.288 43.343 42.059 -0.006 0.000 1.247 19 L HN 0.568 nan 8.230 nan 0.000 0.421 20 K N 1.722 122.116 120.400 -0.010 0.000 2.522 20 K HA 0.652 4.971 4.320 -0.001 0.000 0.275 20 K C -1.303 175.293 176.600 -0.007 0.000 1.006 20 K CA -1.070 55.211 56.287 -0.011 0.000 0.890 20 K CB 1.912 34.402 32.500 -0.017 0.000 1.475 20 K HN 0.115 nan 8.250 nan 0.000 0.441 21 E N 0.382 120.578 120.200 -0.007 0.000 2.216 21 E HA 0.554 4.904 4.350 -0.001 0.000 0.279 21 E C -0.930 175.666 176.600 -0.007 0.000 0.997 21 E CA -0.650 55.747 56.400 -0.004 0.000 0.817 21 E CB 1.886 31.585 29.700 -0.003 0.000 1.096 21 E HN 0.681 nan 8.360 nan 0.000 0.393 22 A N 2.580 125.397 122.820 -0.005 0.000 2.498 22 A HA 0.519 4.838 4.320 -0.001 0.000 0.298 22 A C -1.310 176.270 177.584 -0.007 0.000 1.075 22 A CA -0.752 51.281 52.037 -0.008 0.000 0.714 22 A CB 1.208 20.203 19.000 -0.008 0.000 1.299 22 A HN 0.439 nan 8.150 nan 0.000 0.407 23 L N 1.770 122.987 121.223 -0.010 0.000 2.281 23 L HA 0.477 4.816 4.340 -0.001 0.000 0.285 23 L C -0.897 175.965 176.870 -0.013 0.000 1.074 23 L CA -0.437 54.396 54.840 -0.011 0.000 0.817 23 L CB 0.610 42.662 42.059 -0.012 0.000 1.168 23 L HN 0.548 nan 8.230 nan 0.000 0.434 24 L N 5.844 127.058 121.223 -0.015 0.000 2.407 24 L HA 0.222 4.562 4.340 -0.001 0.000 0.282 24 L C 0.261 177.119 176.870 -0.020 0.000 1.110 24 L CA 0.619 55.447 54.840 -0.018 0.000 0.863 24 L CB -0.537 41.508 42.059 -0.022 0.000 1.207 24 L HN 0.669 nan 8.230 nan 0.000 0.454 25 N N 0.852 119.541 118.700 -0.019 0.000 2.558 25 N HA 0.119 4.858 4.740 -0.001 0.000 0.242 25 N C 0.989 176.488 175.510 -0.019 0.000 0.979 25 N CA -0.019 53.018 53.050 -0.021 0.000 0.931 25 N CB 0.855 39.329 38.487 -0.021 0.000 1.122 25 N HN 0.662 nan 8.380 nan 0.000 0.508 26 T N -0.398 114.144 114.554 -0.020 0.000 3.113 26 T HA 0.023 4.372 4.350 -0.001 0.000 0.263 26 T C 1.395 176.085 174.700 -0.017 0.000 1.143 26 T CA 0.358 62.449 62.100 -0.016 0.000 1.090 26 T CB 0.071 68.931 68.868 -0.014 0.000 0.922 26 T HN 0.415 nan 8.240 nan 0.000 0.521 27 G N 0.321 109.108 108.800 -0.023 0.000 3.434 27 G HA2 0.587 4.546 3.960 -0.001 0.000 0.258 27 G HA3 0.587 4.546 3.960 -0.001 0.000 0.258 27 G C 0.145 175.029 174.900 -0.027 0.000 1.128 27 G CA -0.082 45.003 45.100 -0.026 0.000 0.792 27 G HN 0.770 nan 8.290 nan 0.000 0.539 28 A N 0.108 122.915 122.820 -0.022 0.000 2.343 28 A HA 0.572 4.891 4.320 -0.001 0.000 0.308 28 A C 0.436 178.013 177.584 -0.012 0.000 1.092 28 A CA -0.533 51.491 52.037 -0.022 0.000 0.751 28 A CB 1.236 20.223 19.000 -0.022 0.000 1.203 28 A HN 0.024 nan 8.150 nan 0.000 0.452 29 D N 0.878 121.273 120.400 -0.009 0.000 2.149 29 D HA -0.037 4.603 4.640 -0.001 0.000 0.201 29 D C 0.023 176.327 176.300 0.007 0.000 0.972 29 D CA 1.470 55.471 54.000 0.001 0.000 0.835 29 D CB 0.299 41.103 40.800 0.006 0.000 0.966 29 D HN 0.649 nan 8.370 nan 0.000 0.476 30 D N -0.283 120.121 120.400 0.006 0.000 2.467 30 D HA 0.274 4.913 4.640 -0.001 0.000 0.245 30 D C -0.260 176.046 176.300 0.010 0.000 1.038 30 D CA -0.328 53.681 54.000 0.014 0.000 1.038 30 D CB 1.351 42.165 40.800 0.023 0.000 1.278 30 D HN -0.260 nan 8.370 nan 0.000 0.564 31 T N 0.496 115.060 114.554 0.017 0.000 2.767 31 T HA 0.472 4.821 4.350 -0.001 0.000 0.284 31 T C -0.205 174.505 174.700 0.016 0.000 0.973 31 T CA -0.529 61.579 62.100 0.013 0.000 0.996 31 T CB 1.012 69.889 68.868 0.016 0.000 0.927 31 T HN 0.059 nan 8.240 nan 0.000 0.456 32 V N 5.194 125.111 119.914 0.005 0.000 2.531 32 V HA 0.535 4.655 4.120 -0.001 0.000 0.301 32 V C -0.427 175.664 176.094 -0.006 0.000 1.034 32 V CA -0.921 61.382 62.300 0.004 0.000 0.865 32 V CB 1.595 33.417 31.823 -0.002 0.000 0.995 32 V HN 0.725 nan 8.190 nan 0.000 0.424 33 L N 2.279 123.496 121.223 -0.009 0.000 2.342 33 L HA 0.619 4.958 4.340 -0.001 0.000 0.271 33 L C 0.381 177.234 176.870 -0.027 0.000 1.008 33 L CA -0.784 54.042 54.840 -0.022 0.000 0.818 33 L CB 1.854 43.893 42.059 -0.034 0.000 1.296 33 L HN 0.534 nan 8.230 nan 0.000 0.427 34 E N 1.542 121.725 120.200 -0.028 0.000 2.436 34 E HA -0.077 4.273 4.350 -0.001 0.000 0.262 34 E C -0.349 176.227 176.600 -0.040 0.000 1.063 34 E CA 0.044 56.426 56.400 -0.030 0.000 0.944 34 E CB 0.771 30.455 29.700 -0.026 0.000 0.950 34 E HN 0.462 nan 8.360 nan 0.000 0.444 35 E N 2.378 122.553 120.200 -0.041 0.000 2.708 35 E HA -0.084 4.266 4.350 -0.001 0.000 0.260 35 E C -0.451 176.112 176.600 -0.061 0.000 0.937 35 E CA 0.864 57.232 56.400 -0.054 0.000 0.953 35 E CB -0.119 29.552 29.700 -0.048 0.000 0.915 35 E HN 0.415 nan 8.360 nan 0.000 0.487 36 M N 2.345 121.895 119.600 -0.083 0.000 2.365 36 M HA 0.331 4.810 4.480 -0.001 0.000 0.288 36 M C -1.032 175.198 176.300 -0.115 0.000 1.152 36 M CA -0.518 54.728 55.300 -0.091 0.000 0.948 36 M CB 1.576 34.117 32.600 -0.099 0.000 1.729 36 M HN 0.303 nan 8.290 nan 0.000 0.487 37 N N 3.216 121.863 118.700 -0.088 0.000 3.103 37 N HA 0.284 5.023 4.740 -0.001 0.000 0.305 37 N C -1.107 174.343 175.510 -0.101 0.000 1.232 37 N CA -0.240 52.764 53.050 -0.077 0.000 1.190 37 N CB 0.209 38.673 38.487 -0.038 0.000 1.461 37 N HN 0.590 nan 8.380 nan 0.000 0.538 38 L N 2.670 123.772 121.223 -0.203 0.000 2.397 38 L HA 0.321 4.661 4.340 -0.001 0.000 0.271 38 L C -1.510 175.287 176.870 -0.121 0.000 1.148 38 L CA -1.482 53.190 54.840 -0.280 0.000 0.825 38 L CB 0.444 42.100 42.059 -0.672 0.000 1.117 38 L HN 0.307 nan 8.230 nan 0.000 0.456 39 P HA 0.490 nan 4.420 nan 0.000 0.278 39 P C -0.248 177.173 177.300 0.202 0.000 1.258 39 P CA -0.050 63.105 63.100 0.091 0.000 0.811 39 P CB 1.630 33.360 31.700 0.051 0.000 1.063 40 G N -1.553 107.403 108.800 0.259 0.000 2.497 40 G HA2 0.360 4.319 3.960 -0.001 0.000 0.686 40 G HA3 0.360 4.319 3.960 -0.001 0.000 0.686 40 G C -0.638 174.479 174.900 0.363 0.000 1.288 40 G CA -0.305 44.972 45.100 0.294 0.000 0.899 40 G HN 0.657 nan 8.290 nan 0.000 0.608 41 K N 0.057 120.581 120.400 0.206 0.000 2.202 41 K HA 0.770 5.090 4.320 -0.001 0.000 0.264 41 K C 0.391 177.009 176.600 0.031 0.000 1.010 41 K CA 0.676 57.002 56.287 0.065 0.000 0.940 41 K CB 0.703 33.188 32.500 -0.025 0.000 0.983 41 K HN 1.950 nan 8.250 nan 0.000 0.475 42 W N -2.334 118.803 121.300 -0.272 0.000 3.075 42 W HA 0.725 5.385 4.660 0.001 0.000 0.334 42 W C -0.551 175.816 176.519 -0.253 0.000 1.243 42 W CA -0.723 56.343 57.345 -0.465 0.000 1.170 42 W CB 0.437 29.326 29.460 -0.951 0.000 1.452 42 W HN 0.862 nan 8.180 nan 0.000 0.572 43 K N 1.379 121.803 120.400 0.040 0.000 2.316 43 K HA 0.756 5.075 4.320 -0.001 0.000 0.251 43 K C -3.103 173.623 176.600 0.210 0.000 0.934 43 K CA -1.649 54.628 56.287 -0.016 0.000 0.802 43 K CB 1.176 33.662 32.500 -0.023 0.000 1.171 43 K HN 0.271 nan 8.250 nan 0.000 0.426 44 P HA 0.364 nan 4.420 nan 0.000 0.275 44 P C -0.894 176.489 177.300 0.138 0.000 1.227 44 P CA -0.267 62.980 63.100 0.246 0.000 0.781 44 P CB 0.840 32.636 31.700 0.160 0.000 0.906 45 K N 2.033 122.513 120.400 0.134 0.000 2.533 45 K HA 0.643 4.963 4.320 -0.001 0.000 0.272 45 K C -1.474 175.190 176.600 0.106 0.000 0.985 45 K CA -0.720 55.627 56.287 0.100 0.000 0.876 45 K CB 1.380 33.936 32.500 0.094 0.000 1.452 45 K HN 0.293 nan 8.250 nan 0.000 0.439 46 M N 4.510 124.183 119.600 0.120 0.000 2.197 46 M HA 0.396 4.876 4.480 -0.001 0.000 0.301 46 M C -0.671 175.794 176.300 0.274 0.000 0.987 46 M CA -0.651 54.758 55.300 0.182 0.000 0.921 46 M CB 1.093 33.775 32.600 0.137 0.000 1.569 46 M HN 0.596 nan 8.290 nan 0.000 0.431 47 I N -0.167 120.546 120.570 0.238 0.000 2.530 47 I HA 1.012 5.182 4.170 -0.001 0.000 0.297 47 I C 0.034 176.080 176.117 -0.119 0.000 1.011 47 I CA -0.744 60.627 61.300 0.119 0.000 1.107 47 I CB 2.215 40.234 38.000 0.031 0.000 1.285 47 I HN 0.623 nan 8.210 nan 0.000 0.436 48 G N 2.295 110.753 108.800 -0.570 0.000 2.473 48 G HA2 0.821 4.780 3.960 -0.001 0.000 0.321 48 G HA3 0.821 4.780 3.960 -0.001 0.000 0.321 48 G C -0.698 173.855 174.900 -0.578 0.000 1.200 48 G CA -0.587 43.771 45.100 -1.236 0.000 0.963 48 G HN 1.107 nan 8.290 nan 0.000 0.483 49 G N -0.905 107.616 108.800 -0.465 0.000 2.753 49 G HA2 0.493 4.452 3.960 -0.001 0.000 0.303 49 G HA3 0.493 4.452 3.960 -0.001 0.000 0.303 49 G C -0.863 173.929 174.900 -0.181 0.000 1.242 49 G CA -0.709 44.246 45.100 -0.242 0.000 0.810 49 G HN 1.025 nan 8.290 nan 0.000 0.515 50 I N 0.430 120.936 120.570 -0.107 0.000 2.588 50 I HA 0.426 4.596 4.170 -0.001 0.000 0.283 50 I C 1.274 177.357 176.117 -0.057 0.000 1.119 50 I CA 1.640 62.899 61.300 -0.069 0.000 1.419 50 I CB 0.894 38.866 38.000 -0.047 0.000 1.394 50 I HN 1.641 nan 8.210 nan 0.000 0.562 51 G N 4.027 112.807 108.800 -0.033 0.000 2.308 51 G HA2 -0.059 3.901 3.960 -0.001 0.000 0.221 51 G HA3 -0.059 3.901 3.960 -0.001 0.000 0.221 51 G C 0.564 175.470 174.900 0.009 0.000 1.032 51 G CA -0.200 44.893 45.100 -0.011 0.000 0.623 51 G HN 1.887 nan 8.290 nan 0.000 0.506 52 G N -1.256 107.533 108.800 -0.019 0.000 2.302 52 G HA2 0.500 4.459 3.960 -0.001 0.000 0.264 52 G HA3 0.500 4.459 3.960 -0.001 0.000 0.264 52 G C -1.037 173.838 174.900 -0.041 0.000 1.335 52 G CA -0.112 45.026 45.100 0.064 0.000 0.982 52 G HN 0.963 nan 8.290 nan 0.000 0.473 53 F N 0.707 120.660 119.950 0.005 0.000 2.523 53 F HA 0.840 5.367 4.527 -0.000 0.000 0.329 53 F C 0.920 176.724 175.800 0.007 0.000 1.061 53 F CA -0.658 57.346 58.000 0.007 0.000 0.967 53 F CB 1.890 40.895 39.000 0.009 0.000 1.218 53 F HN 0.610 nan 8.300 nan 0.000 0.480 54 I N -1.642 119.035 120.570 0.178 0.000 2.828 54 I HA 0.829 4.998 4.170 -0.001 0.000 0.302 54 I C -0.692 175.492 176.117 0.112 0.000 1.101 54 I CA -1.264 60.099 61.300 0.106 0.000 1.031 54 I CB 1.516 39.543 38.000 0.045 0.000 1.231 54 I HN 0.518 nan 8.210 nan 0.000 0.427 55 K N 4.016 124.464 120.400 0.080 0.000 2.205 55 K HA 0.781 5.100 4.320 -0.001 0.000 0.279 55 K C -0.502 176.126 176.600 0.045 0.000 1.027 55 K CA -0.036 56.295 56.287 0.074 0.000 0.932 55 K CB 1.089 33.629 32.500 0.066 0.000 1.032 55 K HN 1.078 nan 8.250 nan 0.000 0.466 56 V N -1.657 118.287 119.914 0.050 0.000 3.181 56 V HA 0.725 4.845 4.120 -0.001 0.000 0.308 56 V C -0.680 175.417 176.094 0.006 0.000 1.214 56 V CA -1.469 60.838 62.300 0.012 0.000 1.053 56 V CB 2.067 33.908 31.823 0.030 0.000 1.069 56 V HN 0.842 nan 8.190 nan 0.000 0.441 57 R N 1.494 121.945 120.500 -0.082 0.000 2.294 57 R HA 0.513 4.852 4.340 -0.001 0.000 0.319 57 R C -0.727 175.571 176.300 -0.004 0.000 0.984 57 R CA -0.473 55.532 56.100 -0.158 0.000 0.861 57 R CB 1.874 31.733 30.300 -0.736 0.000 1.104 57 R HN 0.889 nan 8.270 nan 0.000 0.451 58 Q N 3.401 123.228 119.800 0.045 0.000 2.340 58 Q HA 0.222 4.562 4.340 -0.001 0.000 0.259 58 Q C -1.471 174.504 176.000 -0.041 0.000 0.964 58 Q CA -0.474 55.364 55.803 0.059 0.000 0.900 58 Q CB 0.772 29.556 28.738 0.077 0.000 1.228 58 Q HN 0.511 nan 8.270 nan 0.000 0.449 59 Y N 2.234 122.599 120.300 0.108 0.000 2.352 59 Y HA 0.337 4.886 4.550 -0.002 0.000 0.339 59 Y C -0.160 175.782 175.900 0.071 0.000 0.992 59 Y CA -0.783 57.380 58.100 0.105 0.000 1.100 59 Y CB 1.547 40.050 38.460 0.073 0.000 1.192 59 Y HN 0.574 nan 8.280 nan 0.000 0.458 60 D N 2.262 122.777 120.400 0.191 0.000 2.326 60 D HA 0.169 4.808 4.640 -0.001 0.000 0.251 60 D C -0.303 176.064 176.300 0.111 0.000 1.023 60 D CA -0.293 53.780 54.000 0.123 0.000 0.966 60 D CB 1.169 42.017 40.800 0.080 0.000 1.156 60 D HN 0.491 nan 8.370 nan 0.000 0.494 61 Q N -0.015 119.831 119.800 0.078 0.000 2.453 61 Q HA -0.174 4.165 4.340 -0.001 0.000 0.294 61 Q C -0.462 175.574 176.000 0.061 0.000 1.295 61 Q CA 0.678 56.517 55.803 0.061 0.000 0.853 61 Q CB -1.293 27.477 28.738 0.054 0.000 1.193 61 Q HN 0.410 nan 8.270 nan 0.000 0.461 62 I N 1.218 121.826 120.570 0.063 0.000 2.331 62 I HA 0.279 4.449 4.170 -0.001 0.000 0.292 62 I C -1.892 174.240 176.117 0.025 0.000 0.998 62 I CA -2.435 58.891 61.300 0.042 0.000 1.267 62 I CB 0.974 38.995 38.000 0.036 0.000 1.386 62 I HN -0.151 nan 8.210 nan 0.000 0.476 63 P HA 0.225 nan 4.420 nan 0.000 0.276 63 P C -0.813 176.491 177.300 0.006 0.000 1.235 63 P CA -0.098 63.010 63.100 0.012 0.000 0.772 63 P CB 0.846 32.552 31.700 0.009 0.000 0.871 64 V N 3.304 123.225 119.914 0.012 0.000 2.524 64 V HA 0.262 4.381 4.120 -0.001 0.000 0.297 64 V C -0.050 176.055 176.094 0.019 0.000 1.035 64 V CA -0.595 61.711 62.300 0.010 0.000 0.867 64 V CB 1.758 33.586 31.823 0.009 0.000 1.004 64 V HN 0.467 nan 8.190 nan 0.000 0.426 65 E N 4.609 124.820 120.200 0.019 0.000 2.146 65 E HA 0.557 4.907 4.350 -0.001 0.000 0.282 65 E C -1.131 175.492 176.600 0.039 0.000 0.989 65 E CA -0.527 55.892 56.400 0.032 0.000 0.799 65 E CB 1.142 30.855 29.700 0.023 0.000 1.088 65 E HN 0.645 nan 8.360 nan 0.000 0.397 66 I N 4.841 125.449 120.570 0.063 0.000 2.328 66 I HA 0.132 4.302 4.170 -0.001 0.000 0.287 66 I C 0.122 176.293 176.117 0.089 0.000 1.012 66 I CA -0.668 60.664 61.300 0.053 0.000 1.195 66 I CB 1.265 39.282 38.000 0.028 0.000 1.350 66 I HN 0.757 nan 8.210 nan 0.000 0.464 67 C N 5.812 125.153 119.300 0.068 0.000 4.114 67 C HA -0.205 4.254 4.460 -0.001 0.000 0.300 67 C C 1.634 176.724 174.990 0.167 0.000 1.423 67 C CA 0.752 59.824 59.018 0.091 0.000 2.034 67 C CB -2.250 25.529 27.740 0.065 0.000 1.299 67 C HN 1.319 nan 8.230 nan 0.000 0.727 68 G N -0.854 108.013 108.800 0.111 0.000 2.268 68 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.240 68 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.240 68 G C -0.035 174.877 174.900 0.020 0.000 1.010 68 G CA 0.522 45.658 45.100 0.060 0.000 0.618 68 G HN 1.008 nan 8.290 nan 0.000 0.516 69 H N 1.784 120.856 119.070 0.002 0.000 2.723 69 H HA 0.321 4.876 4.556 -0.000 0.000 0.294 69 H C 0.328 175.657 175.328 0.003 0.000 1.079 69 H CA -0.150 55.899 56.048 0.003 0.000 1.411 69 H CB 0.706 30.471 29.762 0.004 0.000 1.439 69 H HN 0.256 nan 8.280 nan 0.000 0.474 70 K N 2.084 122.523 120.400 0.065 0.000 2.298 70 K HA 0.499 4.818 4.320 -0.001 0.000 0.280 70 K C -0.285 176.346 176.600 0.052 0.000 1.032 70 K CA -0.298 56.016 56.287 0.044 0.000 0.958 70 K CB 1.114 33.623 32.500 0.015 0.000 0.978 70 K HN 0.620 nan 8.250 nan 0.000 0.472 71 A N 2.978 125.822 122.820 0.041 0.000 2.583 71 A HA 0.814 5.133 4.320 -0.001 0.000 0.289 71 A C -1.537 176.064 177.584 0.028 0.000 1.151 71 A CA -0.794 51.264 52.037 0.036 0.000 0.695 71 A CB 1.488 20.510 19.000 0.037 0.000 1.290 71 A HN 0.742 nan 8.150 nan 0.000 0.419 72 I N -0.235 120.351 120.570 0.027 0.000 2.702 72 I HA 0.609 4.779 4.170 -0.001 0.000 0.287 72 I C -0.282 175.853 176.117 0.031 0.000 1.342 72 I CA 0.455 61.772 61.300 0.027 0.000 1.063 72 I CB 1.542 39.558 38.000 0.026 0.000 1.331 72 I HN 1.408 nan 8.210 nan 0.000 0.427 73 G N 3.908 112.730 108.800 0.036 0.000 2.435 73 G HA2 0.297 4.257 3.960 -0.001 0.000 0.296 73 G HA3 0.297 4.257 3.960 -0.001 0.000 0.296 73 G C -1.277 173.657 174.900 0.056 0.000 1.240 73 G CA -0.428 44.697 45.100 0.042 0.000 0.872 73 G HN 0.409 nan 8.290 nan 0.000 0.480 74 T N 0.543 115.132 114.554 0.058 0.000 2.851 74 T HA 0.502 4.851 4.350 -0.001 0.000 0.298 74 T C -0.245 174.502 174.700 0.078 0.000 0.977 74 T CA 0.108 62.255 62.100 0.077 0.000 1.126 74 T CB 1.200 70.109 68.868 0.068 0.000 0.916 74 T HN 0.520 nan 8.240 nan 0.000 0.529 75 V N 5.366 125.347 119.914 0.111 0.000 2.487 75 V HA 0.445 4.564 4.120 -0.001 0.000 0.298 75 V C -0.207 175.975 176.094 0.147 0.000 1.028 75 V CA -0.888 61.470 62.300 0.096 0.000 0.860 75 V CB 1.648 33.506 31.823 0.058 0.000 0.991 75 V HN 0.713 nan 8.190 nan 0.000 0.427 76 L N 5.131 126.413 121.223 0.098 0.000 2.309 76 L HA 0.728 5.067 4.340 -0.001 0.000 0.282 76 L C -0.702 176.210 176.870 0.070 0.000 1.036 76 L CA -0.822 54.079 54.840 0.101 0.000 0.806 76 L CB 1.834 43.932 42.059 0.064 0.000 1.220 76 L HN 0.324 nan 8.230 nan 0.000 0.429 77 V N 1.728 121.687 119.914 0.077 0.000 2.487 77 V HA 0.942 5.061 4.120 -0.001 0.000 0.298 77 V C 0.301 176.380 176.094 -0.024 0.000 1.028 77 V CA -0.270 62.038 62.300 0.014 0.000 0.860 77 V CB 1.405 33.233 31.823 0.007 0.000 0.991 77 V HN 1.016 nan 8.190 nan 0.000 0.427 78 G N 4.563 113.346 108.800 -0.030 0.000 2.428 78 G HA2 0.478 4.437 3.960 -0.001 0.000 0.304 78 G HA3 0.478 4.437 3.960 -0.001 0.000 0.304 78 G C -3.120 171.766 174.900 -0.025 0.000 1.303 78 G CA -0.552 44.529 45.100 -0.033 0.000 0.825 78 G HN 0.405 nan 8.290 nan 0.000 0.484 79 P HA 0.173 nan 4.420 nan 0.000 0.231 79 P C 0.097 177.390 177.300 -0.011 0.000 1.756 79 P CA 0.411 63.503 63.100 -0.013 0.000 0.990 79 P CB -0.142 31.555 31.700 -0.006 0.000 1.973 80 T N 2.063 116.608 114.554 -0.014 0.000 2.882 80 T HA 0.302 4.651 4.350 -0.001 0.000 0.287 80 T C -1.253 173.437 174.700 -0.016 0.000 0.992 80 T CA -2.176 59.915 62.100 -0.016 0.000 1.076 80 T CB 0.782 69.640 68.868 -0.017 0.000 0.961 80 T HN 0.079 nan 8.240 nan 0.000 0.490 81 P HA 0.247 nan 4.420 nan 0.000 0.239 81 P C -0.283 177.008 177.300 -0.014 0.000 1.184 81 P CA 0.112 63.203 63.100 -0.014 0.000 0.760 81 P CB -0.013 31.679 31.700 -0.014 0.000 0.884 82 A N -0.430 122.380 122.820 -0.016 0.000 2.590 82 A HA 0.349 4.668 4.320 -0.001 0.000 0.296 82 A C -0.998 176.576 177.584 -0.016 0.000 1.050 82 A CA -0.789 51.239 52.037 -0.015 0.000 0.697 82 A CB 0.327 19.318 19.000 -0.014 0.000 1.277 82 A HN -0.139 nan 8.150 nan 0.000 0.411 83 N N 0.918 119.609 118.700 -0.015 0.000 2.452 83 N HA 0.367 5.106 4.740 -0.001 0.000 0.266 83 N C -0.861 174.641 175.510 -0.014 0.000 1.175 83 N CA 0.627 53.668 53.050 -0.016 0.000 0.945 83 N CB 0.583 39.061 38.487 -0.016 0.000 1.063 83 N HN 0.547 nan 8.380 nan 0.000 0.472 84 I N 3.518 124.080 120.570 -0.013 0.000 2.418 84 I HA 0.274 4.444 4.170 -0.001 0.000 0.287 84 I C -0.314 175.797 176.117 -0.009 0.000 1.008 84 I CA -0.725 60.567 61.300 -0.013 0.000 1.104 84 I CB 1.657 39.648 38.000 -0.016 0.000 1.264 84 I HN 0.162 nan 8.210 nan 0.000 0.438 85 I N 5.660 126.224 120.570 -0.010 0.000 2.304 85 I HA 0.367 4.536 4.170 -0.001 0.000 0.291 85 I C 0.872 176.985 176.117 -0.008 0.000 1.018 85 I CA -0.016 61.280 61.300 -0.007 0.000 1.260 85 I CB 0.627 38.622 38.000 -0.008 0.000 1.390 85 I HN 0.584 nan 8.210 nan 0.000 0.475 86 G N 5.691 114.489 108.800 -0.003 0.000 2.535 86 G HA2 0.372 4.331 3.960 -0.001 0.000 0.303 86 G HA3 0.372 4.331 3.960 -0.001 0.000 0.303 86 G C 0.874 175.773 174.900 -0.001 0.000 1.237 86 G CA -0.542 44.556 45.100 -0.004 0.000 0.986 86 G HN 0.580 nan 8.290 nan 0.000 0.494 87 R N 0.139 120.638 120.500 -0.001 0.000 2.159 87 R HA -0.139 4.201 4.340 -0.001 0.000 0.237 87 R C 2.394 178.697 176.300 0.006 0.000 1.131 87 R CA 1.396 57.497 56.100 0.001 0.000 0.982 87 R CB -0.161 30.140 30.300 0.002 0.000 0.868 87 R HN 0.716 nan 8.270 nan 0.000 0.453 88 N N 1.192 119.897 118.700 0.010 0.000 2.205 88 N HA -0.201 4.538 4.740 -0.001 0.000 0.186 88 N C 1.519 177.038 175.510 0.015 0.000 1.015 88 N CA 1.483 54.542 53.050 0.015 0.000 0.862 88 N CB -0.228 38.271 38.487 0.020 0.000 0.986 88 N HN 0.310 nan 8.380 nan 0.000 0.429 89 L N -0.276 120.954 121.223 0.012 0.000 2.425 89 L HA 0.214 4.554 4.340 -0.001 0.000 0.215 89 L C 2.443 179.316 176.870 0.006 0.000 1.065 89 L CA 0.012 54.860 54.840 0.012 0.000 0.842 89 L CB -0.169 41.897 42.059 0.013 0.000 1.033 89 L HN -0.025 nan 8.230 nan 0.000 0.474 90 L N 0.259 121.481 121.223 -0.002 0.000 2.127 90 L HA -0.191 4.148 4.340 -0.001 0.000 0.211 90 L C 2.774 179.638 176.870 -0.009 0.000 1.089 90 L CA 1.921 56.754 54.840 -0.012 0.000 0.757 90 L CB -0.967 41.083 42.059 -0.015 0.000 0.899 90 L HN 0.449 nan 8.230 nan 0.000 0.434 91 T N -3.629 110.925 114.554 -0.000 0.000 2.867 91 T HA -0.210 4.140 4.350 -0.001 0.000 0.268 91 T C 1.760 176.465 174.700 0.009 0.000 1.057 91 T CA 0.902 63.004 62.100 0.003 0.000 1.136 91 T CB -0.253 68.619 68.868 0.007 0.000 0.874 91 T HN 0.379 nan 8.240 nan 0.000 0.466 92 Q N 0.941 120.749 119.800 0.014 0.000 2.167 92 Q HA 0.091 4.431 4.340 -0.001 0.000 0.202 92 Q C 2.253 178.274 176.000 0.035 0.000 0.970 92 Q CA 1.285 57.102 55.803 0.024 0.000 0.855 92 Q CB -0.419 28.335 28.738 0.027 0.000 0.911 92 Q HN 0.841 nan 8.270 nan 0.000 0.438 93 I N -4.183 116.401 120.570 0.024 0.000 3.875 93 I HA 0.373 4.543 4.170 -0.001 0.000 0.329 93 I C 0.757 176.874 176.117 0.000 0.000 1.295 93 I CA 0.346 61.666 61.300 0.033 0.000 1.129 93 I CB -0.063 37.925 38.000 -0.021 0.000 1.008 93 I HN 0.105 nan 8.210 nan 0.000 0.413 94 G N 1.749 110.550 108.800 0.002 0.000 2.246 94 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.273 94 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.273 94 G C 0.150 175.032 174.900 -0.030 0.000 1.055 94 G CA 0.141 45.238 45.100 -0.004 0.000 0.851 94 G HN 0.618 nan 8.290 nan 0.000 0.500 95 C N 1.733 121.009 119.300 -0.041 0.000 2.514 95 C HA 0.851 5.310 4.460 -0.001 0.000 0.392 95 C C 1.134 176.109 174.990 -0.025 0.000 1.294 95 C CA 0.722 59.711 59.018 -0.048 0.000 1.957 95 C CB -0.186 27.522 27.740 -0.054 0.000 2.541 95 C HN 1.100 nan 8.230 nan 0.000 0.569 96 T N 4.388 118.930 114.554 -0.020 0.000 2.901 96 T HA 0.614 4.964 4.350 -0.001 0.000 0.293 96 T C -0.901 173.803 174.700 0.007 0.000 1.084 96 T CA -0.807 61.290 62.100 -0.006 0.000 1.008 96 T CB 1.043 69.906 68.868 -0.010 0.000 1.170 96 T HN 0.609 nan 8.240 nan 0.000 0.509 97 L N 1.839 123.080 121.223 0.030 0.000 2.295 97 L HA 0.587 4.927 4.340 -0.001 0.000 0.285 97 L C -0.668 176.259 176.870 0.096 0.000 1.035 97 L CA -0.809 54.075 54.840 0.075 0.000 0.806 97 L CB 1.189 43.316 42.059 0.113 0.000 1.214 97 L HN 0.731 nan 8.230 nan 0.000 0.426 98 N N 3.499 122.274 118.700 0.125 0.000 2.295 98 N HA 0.749 5.489 4.740 -0.001 0.000 0.293 98 N C -1.165 174.475 175.510 0.216 0.000 1.040 98 N CA -0.481 52.617 53.050 0.080 0.000 0.840 98 N CB 2.050 40.545 38.487 0.014 0.000 1.468 98 N HN 0.392 nan 8.380 nan 0.000 0.478 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 -0.037 0.000 1.383 99 F CB 0.000 38.971 39.000 -0.048 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574