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 1rq9_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPI VTIKIGGQLK EALLNTGADD TVLEEVNLPG RWKPKLIGGI DATA SEQUENCE GGFVKVRQYD QVPIEICGHK VIGTVLVGPT PANVIGRNLM 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 0.000 177.307 177.300 0.011 0.000 1.155 1 P CA 0.000 63.112 63.100 0.019 0.000 0.800 1 P CB 0.000 31.710 31.700 0.016 0.000 0.726 2 Q N 0.458 120.268 119.800 0.017 0.000 2.674 2 Q HA 0.421 4.761 4.340 0.000 0.000 0.249 2 Q C -0.936 175.079 176.000 0.025 0.000 1.011 2 Q CA -0.442 55.373 55.803 0.021 0.000 0.734 2 Q CB 1.004 29.759 28.738 0.029 0.000 1.201 2 Q HN 0.281 nan 8.270 nan 0.000 0.498 3 I N 2.693 123.272 120.570 0.015 0.000 2.347 3 I HA -0.001 4.169 4.170 0.000 0.000 0.294 3 I C 1.357 177.489 176.117 0.026 0.000 1.090 3 I CA 0.323 61.635 61.300 0.020 0.000 1.314 3 I CB 0.724 38.727 38.000 0.004 0.000 1.423 3 I HN 0.384 nan 8.210 nan 0.000 0.503 4 T N 4.478 119.066 114.554 0.057 0.000 2.667 4 T HA 0.312 4.662 4.350 0.000 0.000 0.305 4 T C 0.616 175.321 174.700 0.007 0.000 1.022 4 T CA -0.199 61.938 62.100 0.063 0.000 0.995 4 T CB 0.516 69.505 68.868 0.201 0.000 1.026 4 T HN 0.445 nan 8.240 nan 0.000 0.527 5 L N -1.037 120.117 121.223 -0.114 0.000 3.289 5 L HA 0.373 4.713 4.340 0.000 0.000 0.291 5 L C 0.844 177.592 176.870 -0.203 0.000 1.279 5 L CA -0.634 54.113 54.840 -0.156 0.000 1.025 5 L CB -0.210 41.726 42.059 -0.205 0.000 1.413 5 L HN 0.715 nan 8.230 nan 0.000 0.593 6 W N 0.983 122.280 121.300 -0.005 0.000 2.584 6 W HA 0.020 4.680 4.660 -0.000 0.000 0.264 6 W C 1.138 177.653 176.519 -0.007 0.000 1.264 6 W CA 0.137 57.478 57.345 -0.006 0.000 1.306 6 W CB 0.126 29.584 29.460 -0.004 0.000 1.110 6 W HN 0.240 nan 8.180 nan 0.000 0.606 7 Q N -0.442 119.469 119.800 0.186 0.000 2.576 7 Q HA 0.436 4.776 4.340 0.000 0.000 0.249 7 Q C -0.100 175.928 176.000 0.047 0.000 1.041 7 Q CA -0.912 54.954 55.803 0.106 0.000 0.928 7 Q CB 0.734 29.530 28.738 0.097 0.000 1.302 7 Q HN -0.170 nan 8.270 nan 0.000 0.504 8 R N 1.969 122.487 120.500 0.030 0.000 2.254 8 R HA 0.258 4.598 4.340 0.000 0.000 0.318 8 R C -2.097 174.207 176.300 0.007 0.000 1.031 8 R CA -1.748 54.358 56.100 0.009 0.000 0.905 8 R CB 0.296 30.599 30.300 0.005 0.000 1.050 8 R HN 0.450 nan 8.270 nan 0.000 0.456 9 P HA -0.008 nan 4.420 nan 0.000 0.232 9 P C -0.428 176.868 177.300 -0.007 0.000 1.606 9 P CA 0.574 63.670 63.100 -0.006 0.000 1.105 9 P CB -0.214 31.477 31.700 -0.015 0.000 1.919 10 I N 2.720 123.289 120.570 -0.002 0.000 2.304 10 I HA 0.202 4.372 4.170 0.000 0.000 0.291 10 I C 0.815 176.930 176.117 -0.004 0.000 1.018 10 I CA -0.913 60.385 61.300 -0.004 0.000 1.260 10 I CB 1.657 39.656 38.000 -0.000 0.000 1.390 10 I HN 0.024 nan 8.210 nan 0.000 0.475 11 V N 1.796 121.705 119.914 -0.009 0.000 2.960 11 V HA 0.546 4.666 4.120 0.000 0.000 0.315 11 V C -0.008 176.081 176.094 -0.008 0.000 1.087 11 V CA -0.561 61.733 62.300 -0.010 0.000 0.982 11 V CB 1.762 33.573 31.823 -0.020 0.000 1.039 11 V HN 0.595 nan 8.190 nan 0.000 0.437 12 T N 5.212 119.764 114.554 -0.004 0.000 2.739 12 T HA 0.515 4.865 4.350 0.000 0.000 0.298 12 T C 0.403 175.102 174.700 -0.001 0.000 0.929 12 T CA -0.004 62.095 62.100 -0.002 0.000 1.014 12 T CB -0.389 68.480 68.868 0.001 0.000 0.914 12 T HN 0.719 nan 8.240 nan 0.000 0.509 13 I N 0.715 121.282 120.570 -0.004 0.000 3.747 13 I HA 0.601 4.771 4.170 0.000 0.000 0.250 13 I C 0.371 176.488 176.117 -0.001 0.000 1.364 13 I CA -0.963 60.336 61.300 -0.002 0.000 0.808 13 I CB 0.647 38.643 38.000 -0.007 0.000 1.706 13 I HN 0.348 nan 8.210 nan 0.000 0.795 14 K N 1.349 121.748 120.400 -0.002 0.000 3.009 14 K HA 0.426 4.746 4.320 0.000 0.000 0.228 14 K C -1.765 174.829 176.600 -0.009 0.000 1.307 14 K CA -0.208 56.076 56.287 -0.004 0.000 0.882 14 K CB 0.957 33.459 32.500 0.003 0.000 1.275 14 K HN 0.700 nan 8.250 nan 0.000 0.551 15 I N 0.595 121.154 120.570 -0.019 0.000 2.498 15 I HA 0.449 4.619 4.170 0.000 0.000 0.301 15 I C 1.070 177.164 176.117 -0.038 0.000 0.984 15 I CA 0.844 62.126 61.300 -0.029 0.000 1.204 15 I CB 1.387 39.363 38.000 -0.040 0.000 1.362 15 I HN 0.775 nan 8.210 nan 0.000 0.471 16 G N 4.156 112.929 108.800 -0.044 0.000 2.186 16 G HA2 -0.257 3.703 3.960 0.000 0.000 0.266 16 G HA3 -0.257 3.703 3.960 0.000 0.000 0.266 16 G C 1.018 175.900 174.900 -0.030 0.000 0.982 16 G CA 0.469 45.541 45.100 -0.048 0.000 0.670 16 G HN 1.903 nan 8.290 nan 0.000 0.533 17 G N -2.070 106.717 108.800 -0.021 0.000 2.213 17 G HA2 -0.169 3.792 3.960 0.000 0.000 0.236 17 G HA3 -0.169 3.792 3.960 0.000 0.000 0.236 17 G C 0.364 175.257 174.900 -0.012 0.000 0.991 17 G CA 1.226 46.318 45.100 -0.013 0.000 0.629 17 G HN 1.132 nan 8.290 nan 0.000 0.517 18 Q N -0.639 119.151 119.800 -0.017 0.000 2.239 18 Q HA 0.851 5.191 4.340 0.000 0.000 0.193 18 Q C 0.084 176.077 176.000 -0.012 0.000 1.004 18 Q CA -0.663 55.132 55.803 -0.015 0.000 1.040 18 Q CB 1.199 29.926 28.738 -0.019 0.000 1.149 18 Q HN 0.336 nan 8.270 nan 0.000 0.535 19 L N 0.170 121.387 121.223 -0.011 0.000 2.365 19 L HA 0.595 4.935 4.340 0.000 0.000 0.273 19 L C -0.524 176.340 176.870 -0.010 0.000 1.000 19 L CA -0.592 54.243 54.840 -0.008 0.000 0.819 19 L CB 1.680 43.736 42.059 -0.004 0.000 1.284 19 L HN 0.453 nan 8.230 nan 0.000 0.418 20 K N 1.102 121.496 120.400 -0.010 0.000 2.283 20 K HA 0.579 4.899 4.320 0.000 0.000 0.257 20 K C -1.358 175.237 176.600 -0.009 0.000 1.066 20 K CA -1.079 55.201 56.287 -0.011 0.000 0.891 20 K CB 2.046 34.536 32.500 -0.016 0.000 1.438 20 K HN 0.256 nan 8.250 nan 0.000 0.464 21 E N 0.619 120.813 120.200 -0.010 0.000 2.145 21 E HA 0.530 4.880 4.350 0.000 0.000 0.270 21 E C -1.784 174.810 176.600 -0.010 0.000 0.906 21 E CA -0.312 56.083 56.400 -0.008 0.000 0.761 21 E CB 1.744 31.440 29.700 -0.007 0.000 1.116 21 E HN 0.603 nan 8.360 nan 0.000 0.408 22 A N 3.847 126.660 122.820 -0.010 0.000 2.449 22 A HA 0.635 4.955 4.320 0.000 0.000 0.302 22 A C -1.494 176.083 177.584 -0.012 0.000 1.048 22 A CA -0.770 51.260 52.037 -0.012 0.000 0.708 22 A CB 0.949 19.941 19.000 -0.013 0.000 1.274 22 A HN 0.631 nan 8.150 nan 0.000 0.410 23 L N 2.871 124.086 121.223 -0.012 0.000 2.272 23 L HA 0.537 4.877 4.340 0.000 0.000 0.289 23 L C -0.909 175.952 176.870 -0.015 0.000 1.032 23 L CA -0.717 54.115 54.840 -0.013 0.000 0.810 23 L CB 0.743 42.795 42.059 -0.012 0.000 1.205 23 L HN 0.675 nan 8.230 nan 0.000 0.422 24 L N 5.558 126.771 121.223 -0.017 0.000 2.536 24 L HA 0.176 4.516 4.340 0.000 0.000 0.282 24 L C 0.025 176.884 176.870 -0.019 0.000 1.147 24 L CA 0.026 54.855 54.840 -0.019 0.000 0.936 24 L CB -0.479 41.566 42.059 -0.023 0.000 1.279 24 L HN 0.597 nan 8.230 nan 0.000 0.461 25 N N 1.712 120.402 118.700 -0.017 0.000 2.527 25 N HA 0.078 4.818 4.740 0.000 0.000 0.236 25 N C 1.191 176.692 175.510 -0.016 0.000 0.999 25 N CA -0.132 52.908 53.050 -0.018 0.000 0.935 25 N CB 1.305 39.782 38.487 -0.017 0.000 1.132 25 N HN 0.571 nan 8.380 nan 0.000 0.511 26 T N -0.463 114.081 114.554 -0.017 0.000 2.746 26 T HA -0.092 4.258 4.350 0.000 0.000 0.267 26 T C 1.832 176.524 174.700 -0.013 0.000 1.039 26 T CA 1.234 63.326 62.100 -0.013 0.000 1.142 26 T CB -0.554 68.305 68.868 -0.014 0.000 0.866 26 T HN 0.365 nan 8.240 nan 0.000 0.444 27 G N 1.451 110.240 108.800 -0.019 0.000 2.625 27 G HA2 0.329 4.289 3.960 0.000 0.000 0.214 27 G HA3 0.329 4.289 3.960 0.000 0.000 0.214 27 G C 0.562 175.452 174.900 -0.016 0.000 1.132 27 G CA 0.209 45.298 45.100 -0.019 0.000 0.782 27 G HN 0.917 nan 8.290 nan 0.000 0.538 28 A N 0.498 123.310 122.820 -0.014 0.000 2.269 28 A HA 0.457 4.777 4.320 0.000 0.000 0.302 28 A C 0.942 178.523 177.584 -0.005 0.000 1.266 28 A CA -0.429 51.602 52.037 -0.011 0.000 0.894 28 A CB 0.582 19.576 19.000 -0.011 0.000 1.147 28 A HN 0.143 nan 8.150 nan 0.000 0.537 29 D N 1.334 121.733 120.400 -0.003 0.000 2.097 29 D HA -0.075 4.565 4.640 0.000 0.000 0.197 29 D C 0.064 176.370 176.300 0.010 0.000 0.984 29 D CA 1.435 55.438 54.000 0.004 0.000 0.826 29 D CB 0.280 41.084 40.800 0.006 0.000 0.973 29 D HN 0.642 nan 8.370 nan 0.000 0.460 30 D N -0.237 120.169 120.400 0.010 0.000 0.000 30 D HA 0.295 4.935 4.640 0.000 0.000 0.000 30 D C -0.381 175.926 176.300 0.013 0.000 0.000 30 D CA -0.249 53.761 54.000 0.017 0.000 0.000 30 D CB 1.575 42.390 40.800 0.026 0.000 0.000 30 D HN -0.205 nan 8.370 nan 0.000 0.000 31 T N 0.447 115.012 114.554 0.018 0.000 2.791 31 T HA 0.477 4.827 4.350 0.000 0.000 0.288 31 T C -0.180 174.529 174.700 0.016 0.000 0.999 31 T CA -0.601 61.507 62.100 0.012 0.000 0.952 31 T CB 1.142 70.017 68.868 0.013 0.000 0.938 31 T HN 0.055 nan 8.240 nan 0.000 0.444 32 V N 4.375 124.293 119.914 0.007 0.000 2.604 32 V HA 0.649 4.770 4.120 0.000 0.000 0.305 32 V C -0.900 175.191 176.094 -0.005 0.000 1.043 32 V CA -0.936 61.368 62.300 0.007 0.000 0.888 32 V CB 1.841 33.667 31.823 0.005 0.000 0.995 32 V HN 0.598 nan 8.190 nan 0.000 0.429 33 L N 2.980 124.196 121.223 -0.011 0.000 2.410 33 L HA 0.484 4.824 4.340 0.000 0.000 0.270 33 L C 0.103 176.954 176.870 -0.030 0.000 0.983 33 L CA -0.369 54.457 54.840 -0.023 0.000 0.822 33 L CB 2.049 44.088 42.059 -0.033 0.000 1.285 33 L HN 0.665 nan 8.230 nan 0.000 0.409 34 E N 2.738 122.921 120.200 -0.028 0.000 2.465 34 E HA 0.078 4.428 4.350 0.000 0.000 0.260 34 E C -0.434 176.142 176.600 -0.041 0.000 0.980 34 E CA -0.135 56.247 56.400 -0.031 0.000 0.927 34 E CB 0.284 29.969 29.700 -0.025 0.000 0.934 34 E HN 0.381 nan 8.360 nan 0.000 0.459 35 E N 0.593 120.765 120.200 -0.047 0.000 1.437 35 E HA -0.189 4.161 4.350 0.000 0.000 0.367 35 E C -1.274 175.286 176.600 -0.067 0.000 0.619 35 E CA 0.789 57.154 56.400 -0.059 0.000 1.373 35 E CB -0.087 29.584 29.700 -0.048 0.000 0.373 35 E HN 0.185 nan 8.360 nan 0.000 0.384 36 V N 3.417 123.274 119.914 -0.095 0.000 2.610 36 V HA 0.128 4.248 4.120 0.000 0.000 0.288 36 V C -0.198 175.813 176.094 -0.138 0.000 1.055 36 V CA -0.973 61.262 62.300 -0.109 0.000 0.902 36 V CB 1.814 33.558 31.823 -0.131 0.000 1.030 36 V HN 0.691 nan 8.190 nan 0.000 0.448 37 N N 4.651 123.296 118.700 -0.090 0.000 2.383 37 N HA 0.080 4.820 4.740 0.000 0.000 0.295 37 N C -0.523 174.925 175.510 -0.104 0.000 1.281 37 N CA 0.432 53.441 53.050 -0.069 0.000 1.048 37 N CB -0.052 38.418 38.487 -0.029 0.000 1.455 37 N HN 0.644 nan 8.380 nan 0.000 0.488 38 L N 4.343 125.437 121.223 -0.214 0.000 2.275 38 L HA 0.466 4.806 4.340 0.000 0.000 0.288 38 L C -1.817 175.037 176.870 -0.026 0.000 1.046 38 L CA -1.964 52.675 54.840 -0.334 0.000 0.805 38 L CB 1.213 42.678 42.059 -0.991 0.000 1.193 38 L HN 0.349 nan 8.230 nan 0.000 0.426 39 P HA 0.423 nan 4.420 nan 0.000 0.274 39 P C 0.163 177.620 177.300 0.262 0.000 1.237 39 P CA 0.107 63.304 63.100 0.161 0.000 0.793 39 P CB 1.112 32.860 31.700 0.081 0.000 0.977 40 G N 0.758 109.700 108.800 0.235 0.000 2.627 40 G HA2 -0.089 3.871 3.960 0.000 0.000 0.214 40 G HA3 -0.089 3.871 3.960 0.000 0.000 0.214 40 G C -0.957 174.074 174.900 0.218 0.000 1.331 40 G CA -0.483 44.741 45.100 0.206 0.000 0.891 40 G HN 0.852 nan 8.290 nan 0.000 0.539 41 R N -0.164 120.393 120.500 0.096 0.000 2.598 41 R HA 0.811 5.151 4.340 0.000 0.000 0.279 41 R C 0.400 176.598 176.300 -0.170 0.000 0.984 41 R CA -0.498 55.540 56.100 -0.105 0.000 0.999 41 R CB 1.411 31.607 30.300 -0.173 0.000 1.114 41 R HN 1.203 nan 8.270 nan 0.000 0.493 42 W N 0.777 121.814 121.300 -0.438 0.000 3.205 42 W HA 0.621 5.281 4.660 0.000 0.000 0.336 42 W C -1.584 174.747 176.519 -0.313 0.000 1.171 42 W CA -1.287 55.678 57.345 -0.633 0.000 1.035 42 W CB 0.832 29.458 29.460 -1.389 0.000 1.500 42 W HN 0.775 nan 8.180 nan 0.000 0.602 43 K N 0.168 120.687 120.400 0.198 0.000 2.578 43 K HA 0.371 4.691 4.320 0.000 0.000 0.269 43 K C -3.062 173.724 176.600 0.310 0.000 0.941 43 K CA -1.599 54.754 56.287 0.109 0.000 0.847 43 K CB 2.270 34.744 32.500 -0.043 0.000 1.397 43 K HN 0.023 nan 8.250 nan 0.000 0.422 44 P HA 0.032 nan 4.420 nan 0.000 0.270 44 P C -1.354 176.017 177.300 0.118 0.000 1.242 44 P CA 0.097 63.323 63.100 0.209 0.000 0.768 44 P CB 0.639 32.451 31.700 0.186 0.000 0.820 45 K N 4.925 125.392 120.400 0.112 0.000 2.578 45 K HA 0.352 4.672 4.320 0.000 0.000 0.250 45 K C -0.618 176.049 176.600 0.111 0.000 0.955 45 K CA -0.739 55.605 56.287 0.096 0.000 0.825 45 K CB 1.072 33.627 32.500 0.092 0.000 1.151 45 K HN 0.373 nan 8.250 nan 0.000 0.432 46 L N 6.702 128.007 121.223 0.137 0.000 2.367 46 L HA 0.395 4.735 4.340 0.000 0.000 0.275 46 L C 0.643 177.668 176.870 0.258 0.000 1.129 46 L CA -0.551 54.429 54.840 0.233 0.000 0.839 46 L CB 0.184 42.430 42.059 0.313 0.000 1.133 46 L HN 0.601 nan 8.230 nan 0.000 0.453 47 I N -0.716 119.955 120.570 0.169 0.000 3.540 47 I HA 0.918 5.088 4.170 0.000 0.000 0.288 47 I C 0.891 176.962 176.117 -0.076 0.000 1.169 47 I CA -0.530 60.805 61.300 0.059 0.000 1.038 47 I CB 1.401 39.419 38.000 0.031 0.000 1.338 47 I HN 0.688 nan 8.210 nan 0.000 0.507 48 G N 0.637 109.360 108.800 -0.128 0.000 2.574 48 G HA2 0.081 4.041 3.960 0.000 0.000 0.282 48 G HA3 0.081 4.041 3.960 0.000 0.000 0.282 48 G C 0.679 175.281 174.900 -0.496 0.000 1.257 48 G CA 0.700 45.670 45.100 -0.217 0.000 0.956 48 G HN 2.301 nan 8.290 nan 0.000 0.560 49 G N -2.855 105.605 108.800 -0.565 0.000 2.870 49 G HA2 0.209 4.169 3.960 0.000 0.000 0.216 49 G HA3 0.209 4.169 3.960 0.000 0.000 0.216 49 G C 0.033 174.679 174.900 -0.423 0.000 0.973 49 G CA 0.434 44.963 45.100 -0.951 0.000 0.807 49 G HN 1.191 nan 8.290 nan 0.000 0.573 50 I N 1.561 121.990 120.570 -0.236 0.000 2.353 50 I HA 0.564 4.734 4.170 0.000 0.000 0.293 50 I C 1.575 177.648 176.117 -0.074 0.000 0.992 50 I CA 0.774 62.002 61.300 -0.121 0.000 1.268 50 I CB 0.440 38.386 38.000 -0.090 0.000 1.387 50 I HN 0.943 nan 8.210 nan 0.000 0.478 51 G N 4.247 113.027 108.800 -0.034 0.000 2.148 51 G HA2 0.002 3.962 3.960 0.000 0.000 0.254 51 G HA3 0.002 3.962 3.960 0.000 0.000 0.254 51 G C 0.571 175.478 174.900 0.013 0.000 0.981 51 G CA 0.458 45.553 45.100 -0.008 0.000 0.670 51 G HN 1.619 nan 8.290 nan 0.000 0.528 52 G N -2.323 106.490 108.800 0.021 0.000 2.381 52 G HA2 0.381 4.341 3.960 0.000 0.000 0.672 52 G HA3 0.381 4.341 3.960 0.000 0.000 0.672 52 G C -0.279 174.662 174.900 0.068 0.000 1.324 52 G CA -0.238 44.926 45.100 0.107 0.000 0.975 52 G HN 0.880 nan 8.290 nan 0.000 0.593 53 F N -1.065 118.887 119.950 0.004 0.000 2.294 53 F HA 0.796 5.323 4.527 -0.000 0.000 0.319 53 F C 0.890 176.692 175.800 0.004 0.000 1.107 53 F CA 0.053 58.056 58.000 0.005 0.000 1.094 53 F CB 1.781 40.786 39.000 0.008 0.000 1.508 53 F HN 0.581 nan 8.300 nan 0.000 0.506 54 V N 1.523 121.556 119.914 0.199 0.000 2.789 54 V HA 0.277 4.397 4.120 0.000 0.000 0.300 54 V C -1.361 174.802 176.094 0.116 0.000 1.184 54 V CA -0.824 61.539 62.300 0.105 0.000 0.930 54 V CB 1.767 33.612 31.823 0.036 0.000 1.041 54 V HN 0.661 nan 8.190 nan 0.000 0.430 55 K N 5.496 125.947 120.400 0.084 0.000 2.211 55 K HA 0.743 5.063 4.320 0.000 0.000 0.275 55 K C -0.783 175.836 176.600 0.032 0.000 1.024 55 K CA -0.341 55.987 56.287 0.069 0.000 0.887 55 K CB 1.582 34.117 32.500 0.058 0.000 1.084 55 K HN 0.868 nan 8.250 nan 0.000 0.463 56 V N 1.225 121.160 119.914 0.035 0.000 3.001 56 V HA 0.604 4.725 4.120 0.000 0.000 0.314 56 V C -0.774 175.324 176.094 0.007 0.000 1.099 56 V CA -1.253 61.052 62.300 0.007 0.000 0.989 56 V CB 1.751 33.590 31.823 0.026 0.000 1.040 56 V HN 0.737 nan 8.190 nan 0.000 0.434 57 R N 2.230 122.704 120.500 -0.044 0.000 2.221 57 R HA 0.377 4.717 4.340 0.000 0.000 0.327 57 R C -0.432 175.954 176.300 0.143 0.000 1.033 57 R CA -0.313 55.752 56.100 -0.059 0.000 0.887 57 R CB 1.343 31.370 30.300 -0.455 0.000 1.057 57 R HN 0.914 nan 8.270 nan 0.000 0.455 58 Q N 3.840 123.741 119.800 0.168 0.000 2.390 58 Q HA 0.142 4.482 4.340 0.000 0.000 0.249 58 Q C -1.392 174.718 176.000 0.183 0.000 0.996 58 Q CA -0.412 55.504 55.803 0.188 0.000 0.899 58 Q CB 0.499 29.317 28.738 0.133 0.000 1.216 58 Q HN 0.474 nan 8.270 nan 0.000 0.465 59 Y N 2.791 123.181 120.300 0.150 0.000 2.353 59 Y HA 0.249 4.799 4.550 -0.000 0.000 0.340 59 Y C 0.305 176.260 175.900 0.091 0.000 0.972 59 Y CA -0.767 57.423 58.100 0.149 0.000 1.157 59 Y CB 1.008 39.545 38.460 0.129 0.000 1.157 59 Y HN 0.579 nan 8.280 nan 0.000 0.495 60 D N 2.060 122.579 120.400 0.198 0.000 2.398 60 D HA 0.039 4.679 4.640 0.000 0.000 0.247 60 D C -0.159 176.212 176.300 0.118 0.000 1.227 60 D CA -0.171 53.905 54.000 0.128 0.000 0.980 60 D CB 0.528 41.377 40.800 0.081 0.000 1.106 60 D HN 0.569 nan 8.370 nan 0.000 0.493 61 Q N -0.724 119.125 119.800 0.081 0.000 2.398 61 Q HA -0.164 4.176 4.340 0.000 0.000 0.367 61 Q C -0.873 175.168 176.000 0.068 0.000 1.337 61 Q CA 0.052 55.893 55.803 0.064 0.000 1.130 61 Q CB -0.997 27.773 28.738 0.053 0.000 1.320 61 Q HN 0.131 nan 8.270 nan 0.000 0.352 62 V N 1.526 121.480 119.914 0.067 0.000 2.407 62 V HA 0.317 4.438 4.120 0.000 0.000 0.278 62 V C -1.837 174.273 176.094 0.026 0.000 1.037 62 V CA -1.858 60.470 62.300 0.047 0.000 0.900 62 V CB 1.468 33.311 31.823 0.033 0.000 0.983 62 V HN 0.235 nan 8.190 nan 0.000 0.459 63 P HA 0.459 nan 4.420 nan 0.000 0.271 63 P C -0.871 176.433 177.300 0.006 0.000 1.216 63 P CA 0.121 63.230 63.100 0.014 0.000 0.776 63 P CB 0.517 32.224 31.700 0.012 0.000 0.881 64 I N 0.188 120.765 120.570 0.012 0.000 2.841 64 I HA 0.349 4.519 4.170 0.000 0.000 0.298 64 I C -0.320 175.808 176.117 0.019 0.000 1.304 64 I CA -0.796 60.509 61.300 0.008 0.000 1.019 64 I CB 2.569 40.572 38.000 0.007 0.000 1.282 64 I HN 0.125 nan 8.210 nan 0.000 0.432 65 E N 4.854 125.064 120.200 0.017 0.000 2.171 65 E HA 0.673 5.023 4.350 0.000 0.000 0.271 65 E C -1.458 175.159 176.600 0.028 0.000 0.916 65 E CA -0.657 55.761 56.400 0.030 0.000 0.774 65 E CB 2.342 32.056 29.700 0.024 0.000 1.128 65 E HN 0.440 nan 8.360 nan 0.000 0.403 66 I N 2.232 122.830 120.570 0.045 0.000 2.497 66 I HA 0.166 4.336 4.170 0.000 0.000 0.284 66 I C -0.314 175.820 176.117 0.028 0.000 1.060 66 I CA -0.799 60.511 61.300 0.017 0.000 1.071 66 I CB 1.453 39.447 38.000 -0.009 0.000 1.216 66 I HN 0.576 nan 8.210 nan 0.000 0.442 67 C N 5.618 124.931 119.300 0.021 0.000 2.977 67 C HA -0.133 4.327 4.460 0.000 0.000 0.252 67 C C 1.754 176.844 174.990 0.166 0.000 1.310 67 C CA 0.807 59.850 59.018 0.042 0.000 2.393 67 C CB -2.494 25.230 27.740 -0.026 0.000 1.512 67 C HN 1.355 nan 8.230 nan 0.000 0.453 68 G N 0.540 109.422 108.800 0.136 0.000 2.212 68 G HA2 -0.284 3.677 3.960 0.000 0.000 0.267 68 G HA3 -0.284 3.677 3.960 0.000 0.000 0.267 68 G C -0.271 174.732 174.900 0.171 0.000 1.002 68 G CA 1.047 46.229 45.100 0.138 0.000 0.729 68 G HN 0.996 nan 8.290 nan 0.000 0.517 69 H N 0.136 119.207 119.070 0.003 0.000 2.595 69 H HA 0.509 5.065 4.556 0.000 0.000 0.313 69 H C 0.272 175.602 175.328 0.003 0.000 1.023 69 H CA -0.509 55.541 56.048 0.004 0.000 1.218 69 H CB 0.947 30.712 29.762 0.004 0.000 1.403 69 H HN 0.267 nan 8.280 nan 0.000 0.477 70 K N 2.566 123.008 120.400 0.070 0.000 2.201 70 K HA 0.527 4.847 4.320 0.000 0.000 0.278 70 K C -0.652 175.976 176.600 0.047 0.000 1.027 70 K CA -0.544 55.771 56.287 0.047 0.000 0.909 70 K CB 2.019 34.530 32.500 0.018 0.000 1.062 70 K HN 0.225 nan 8.250 nan 0.000 0.465 71 V N 3.505 123.446 119.914 0.044 0.000 3.181 71 V HA 0.529 4.649 4.120 0.000 0.000 0.307 71 V C -1.852 174.261 176.094 0.030 0.000 1.310 71 V CA -0.956 61.367 62.300 0.039 0.000 1.067 71 V CB 2.159 34.012 31.823 0.049 0.000 1.081 71 V HN 0.553 nan 8.190 nan 0.000 0.453 72 I N 1.831 122.419 120.570 0.030 0.000 2.608 72 I HA 0.979 5.149 4.170 0.000 0.000 0.295 72 I C 0.307 176.444 176.117 0.032 0.000 1.049 72 I CA 0.221 61.539 61.300 0.030 0.000 1.063 72 I CB 1.727 39.745 38.000 0.029 0.000 1.248 72 I HN 0.961 nan 8.210 nan 0.000 0.424 73 G N 2.102 110.923 108.800 0.036 0.000 2.519 73 G HA2 0.424 4.384 3.960 0.000 0.000 0.292 73 G HA3 0.424 4.384 3.960 0.000 0.000 0.292 73 G C -1.280 173.651 174.900 0.051 0.000 1.507 73 G CA -0.729 44.395 45.100 0.040 0.000 0.806 73 G HN 0.425 nan 8.290 nan 0.000 0.523 74 T N 0.435 115.024 114.554 0.058 0.000 2.902 74 T HA 0.417 4.767 4.350 0.000 0.000 0.301 74 T C 0.056 174.798 174.700 0.071 0.000 1.012 74 T CA 0.288 62.434 62.100 0.078 0.000 1.151 74 T CB 0.900 69.811 68.868 0.073 0.000 0.946 74 T HN 0.689 nan 8.240 nan 0.000 0.542 75 V N 5.443 125.412 119.914 0.091 0.000 2.524 75 V HA 0.325 4.445 4.120 0.000 0.000 0.297 75 V C -0.090 176.069 176.094 0.108 0.000 1.035 75 V CA -0.924 61.416 62.300 0.066 0.000 0.867 75 V CB 1.561 33.398 31.823 0.022 0.000 1.004 75 V HN 0.730 nan 8.190 nan 0.000 0.426 76 L N 4.841 126.118 121.223 0.089 0.000 2.349 76 L HA 0.602 4.942 4.340 0.000 0.000 0.275 76 L C -0.351 176.560 176.870 0.068 0.000 1.115 76 L CA -0.517 54.387 54.840 0.106 0.000 0.820 76 L CB 1.220 43.323 42.059 0.073 0.000 1.135 76 L HN 0.331 nan 8.230 nan 0.000 0.445 77 V N 2.056 122.021 119.914 0.084 0.000 2.495 77 V HA 0.943 5.063 4.120 0.000 0.000 0.298 77 V C 0.428 176.514 176.094 -0.013 0.000 1.031 77 V CA -0.123 62.185 62.300 0.014 0.000 0.871 77 V CB 1.308 33.118 31.823 -0.022 0.000 0.988 77 V HN 1.053 nan 8.190 nan 0.000 0.432 78 G N 5.282 114.066 108.800 -0.027 0.000 2.327 78 G HA2 0.313 4.273 3.960 0.000 0.000 0.291 78 G HA3 0.313 4.273 3.960 0.000 0.000 0.291 78 G C -3.351 171.534 174.900 -0.025 0.000 1.290 78 G CA -0.668 44.411 45.100 -0.034 0.000 0.857 78 G HN 0.461 nan 8.290 nan 0.000 0.520 79 P HA 0.288 nan 4.420 nan 0.000 0.263 79 P C -0.489 176.803 177.300 -0.014 0.000 1.247 79 P CA 0.744 63.833 63.100 -0.017 0.000 0.876 79 P CB 0.798 32.490 31.700 -0.014 0.000 0.928 80 T N 4.183 118.728 114.554 -0.015 0.000 2.937 80 T HA 0.386 4.736 4.350 0.000 0.000 0.297 80 T C -1.948 172.743 174.700 -0.015 0.000 0.991 80 T CA -2.306 59.785 62.100 -0.014 0.000 0.990 80 T CB 1.156 70.016 68.868 -0.013 0.000 0.991 80 T HN -0.053 nan 8.240 nan 0.000 0.440 81 P HA -0.018 nan 4.420 nan 0.000 0.220 81 P C 0.007 177.300 177.300 -0.013 0.000 1.144 81 P CA 1.159 64.251 63.100 -0.014 0.000 0.808 81 P CB 0.145 31.836 31.700 -0.015 0.000 0.763 82 A N -2.765 120.047 122.820 -0.014 0.000 2.567 82 A HA 0.411 4.731 4.320 0.000 0.000 0.291 82 A C -1.382 176.193 177.584 -0.014 0.000 1.048 82 A CA -0.798 51.231 52.037 -0.013 0.000 0.661 82 A CB 0.351 19.344 19.000 -0.012 0.000 1.288 82 A HN -0.264 nan 8.150 nan 0.000 0.424 83 N N 0.977 119.669 118.700 -0.014 0.000 2.406 83 N HA 0.447 5.187 4.740 0.000 0.000 0.251 83 N C -0.316 175.186 175.510 -0.013 0.000 1.069 83 N CA 0.104 53.146 53.050 -0.014 0.000 0.947 83 N CB 1.154 39.631 38.487 -0.016 0.000 1.111 83 N HN 0.836 nan 8.380 nan 0.000 0.497 84 V N 0.310 120.217 119.914 -0.012 0.000 2.581 84 V HA 0.602 4.722 4.120 0.000 0.000 0.303 84 V C 0.337 176.426 176.094 -0.009 0.000 1.041 84 V CA -0.958 61.336 62.300 -0.011 0.000 0.907 84 V CB 1.777 33.593 31.823 -0.011 0.000 0.994 84 V HN 0.355 nan 8.190 nan 0.000 0.442 85 I N 4.003 124.567 120.570 -0.010 0.000 2.347 85 I HA 0.539 4.709 4.170 0.000 0.000 0.283 85 I C 1.110 177.222 176.117 -0.007 0.000 1.058 85 I CA -0.043 61.252 61.300 -0.008 0.000 1.202 85 I CB 0.974 38.967 38.000 -0.013 0.000 1.386 85 I HN 0.927 nan 8.210 nan 0.000 0.475 86 G N 4.110 112.909 108.800 -0.002 0.000 2.621 86 G HA2 0.194 4.154 3.960 0.000 0.000 0.271 86 G HA3 0.194 4.154 3.960 0.000 0.000 0.271 86 G C 0.778 175.678 174.900 0.001 0.000 1.236 86 G CA -0.388 44.711 45.100 -0.001 0.000 0.958 86 G HN 0.594 nan 8.290 nan 0.000 0.512 87 R N 0.062 120.563 120.500 0.002 0.000 2.117 87 R HA -0.171 4.169 4.340 0.000 0.000 0.243 87 R C 2.701 179.006 176.300 0.009 0.000 1.143 87 R CA 1.932 58.035 56.100 0.004 0.000 0.968 87 R CB -0.168 30.135 30.300 0.005 0.000 0.863 87 R HN 0.757 nan 8.270 nan 0.000 0.444 88 N N 0.530 119.238 118.700 0.012 0.000 2.036 88 N HA -0.219 4.521 4.740 0.000 0.000 0.195 88 N C 1.419 176.939 175.510 0.016 0.000 1.037 88 N CA 1.519 54.579 53.050 0.017 0.000 0.855 88 N CB -0.432 38.068 38.487 0.022 0.000 1.033 88 N HN 0.160 nan 8.380 nan 0.000 0.423 89 L N 0.057 121.288 121.223 0.014 0.000 2.554 89 L HA 0.250 4.590 4.340 0.000 0.000 0.226 89 L C 2.322 179.195 176.870 0.006 0.000 1.137 89 L CA 0.596 55.443 54.840 0.012 0.000 0.863 89 L CB -0.437 41.628 42.059 0.010 0.000 0.985 89 L HN 0.213 nan 8.230 nan 0.000 0.451 90 M N -2.119 117.482 119.600 0.002 0.000 2.466 90 M HA -0.048 4.432 4.480 0.000 0.000 0.265 90 M C 2.135 178.437 176.300 0.002 0.000 1.122 90 M CA 1.221 56.518 55.300 -0.005 0.000 1.157 90 M CB -0.161 32.434 32.600 -0.008 0.000 1.352 90 M HN 0.341 nan 8.290 nan 0.000 0.464 91 T N -1.507 113.052 114.554 0.009 0.000 2.701 91 T HA -0.133 4.217 4.350 0.000 0.000 0.263 91 T C 1.802 176.514 174.700 0.020 0.000 1.040 91 T CA 0.851 62.959 62.100 0.014 0.000 1.147 91 T CB -0.417 68.460 68.868 0.015 0.000 0.865 91 T HN 0.202 nan 8.240 nan 0.000 0.426 92 Q N 1.575 121.389 119.800 0.023 0.000 2.248 92 Q HA -0.052 4.288 4.340 0.000 0.000 0.208 92 Q C 2.391 178.417 176.000 0.043 0.000 0.984 92 Q CA 1.496 57.317 55.803 0.030 0.000 0.875 92 Q CB -0.713 28.043 28.738 0.030 0.000 0.910 92 Q HN 0.949 nan 8.270 nan 0.000 0.433 93 I N -4.223 116.370 120.570 0.039 0.000 3.793 93 I HA 0.344 4.514 4.170 0.000 0.000 0.315 93 I C 0.932 177.087 176.117 0.064 0.000 1.275 93 I CA 0.629 61.967 61.300 0.062 0.000 1.214 93 I CB -0.022 37.981 38.000 0.006 0.000 1.018 93 I HN 0.101 nan 8.210 nan 0.000 0.439 94 G N 1.425 110.250 108.800 0.042 0.000 2.221 94 G HA2 -0.324 3.636 3.960 0.000 0.000 0.265 94 G HA3 -0.324 3.636 3.960 0.000 0.000 0.265 94 G C 0.213 175.123 174.900 0.017 0.000 1.041 94 G CA 0.176 45.298 45.100 0.037 0.000 0.807 94 G HN 0.659 nan 8.290 nan 0.000 0.502 95 C N 1.722 121.020 119.300 -0.003 0.000 2.435 95 C HA 0.886 5.346 4.460 0.000 0.000 0.375 95 C C 1.118 176.106 174.990 -0.005 0.000 1.281 95 C CA 0.676 59.684 59.018 -0.017 0.000 1.963 95 C CB 0.104 27.822 27.740 -0.037 0.000 2.490 95 C HN 1.116 nan 8.230 nan 0.000 0.557 96 T N 4.478 119.031 114.554 -0.002 0.000 2.907 96 T HA 0.671 5.021 4.350 0.000 0.000 0.290 96 T C -1.026 173.683 174.700 0.014 0.000 1.066 96 T CA -0.861 61.242 62.100 0.006 0.000 1.012 96 T CB 1.217 70.087 68.868 0.004 0.000 1.184 96 T HN 0.473 nan 8.240 nan 0.000 0.522 97 L N 2.180 123.422 121.223 0.030 0.000 2.317 97 L HA 0.644 4.984 4.340 0.000 0.000 0.281 97 L C -0.399 176.517 176.870 0.077 0.000 1.024 97 L CA -0.498 54.379 54.840 0.062 0.000 0.810 97 L CB 1.181 43.290 42.059 0.083 0.000 1.240 97 L HN 0.761 nan 8.230 nan 0.000 0.427 98 N N 3.831 122.596 118.700 0.107 0.000 2.264 98 N HA 0.666 5.406 4.740 0.000 0.000 0.288 98 N C -1.231 174.384 175.510 0.176 0.000 1.094 98 N CA -0.158 52.927 53.050 0.058 0.000 0.817 98 N CB 2.912 41.403 38.487 0.006 0.000 1.604 98 N HN 0.460 nan 8.380 nan 0.000 0.473 99 F N 0.000 119.940 119.950 -0.017 0.000 2.286 99 F HA 0.000 4.527 4.527 0.000 0.000 0.279 99 F CA 0.000 57.989 58.000 -0.018 0.000 1.383 99 F CB 0.000 38.983 39.000 -0.029 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574