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 3bgb_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK 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 0.000 177.302 177.300 0.003 0.000 1.155 1 P CA 0.000 63.106 63.100 0.010 0.000 0.800 1 P CB 0.000 31.702 31.700 0.003 0.000 0.726 2 Q N 0.939 120.748 119.800 0.014 0.000 2.325 2 Q HA 0.649 4.990 4.340 0.000 0.000 0.270 2 Q C -1.261 174.754 176.000 0.025 0.000 1.020 2 Q CA -0.659 55.155 55.803 0.018 0.000 0.785 2 Q CB 1.119 29.874 28.738 0.028 0.000 1.259 2 Q HN 0.411 nan 8.270 nan 0.000 0.452 3 I N 3.979 124.559 120.570 0.017 0.000 2.389 3 I HA 0.286 4.456 4.170 0.000 0.000 0.288 3 I C 0.521 176.650 176.117 0.020 0.000 0.999 3 I CA -0.786 60.526 61.300 0.020 0.000 1.129 3 I CB 1.803 39.805 38.000 0.003 0.000 1.288 3 I HN 0.676 nan 8.210 nan 0.000 0.444 4 T N 3.532 118.118 114.554 0.053 0.000 2.788 4 T HA 0.521 4.871 4.350 0.000 0.000 0.280 4 T C 0.395 175.074 174.700 -0.033 0.000 0.984 4 T CA -0.585 61.539 62.100 0.040 0.000 0.972 4 T CB 1.433 70.434 68.868 0.221 0.000 1.039 4 T HN 0.505 nan 8.240 nan 0.000 0.530 5 L N -0.354 120.731 121.223 -0.229 0.000 3.168 5 L HA 0.340 4.680 4.340 0.000 0.000 0.277 5 L C 0.823 177.526 176.870 -0.279 0.000 1.245 5 L CA -0.590 54.106 54.840 -0.239 0.000 1.035 5 L CB -0.165 41.730 42.059 -0.273 0.000 1.399 5 L HN 0.757 nan 8.230 nan 0.000 0.580 6 W N 1.121 122.415 121.300 -0.011 0.000 2.465 6 W HA -0.032 4.626 4.660 -0.004 0.000 0.268 6 W C 1.338 177.850 176.519 -0.011 0.000 1.242 6 W CA 0.097 57.435 57.345 -0.012 0.000 1.248 6 W CB 0.055 29.510 29.460 -0.009 0.000 1.118 6 W HN 0.277 nan 8.180 nan 0.000 0.587 7 Q N -0.283 119.615 119.800 0.162 0.000 2.496 7 Q HA 0.511 4.851 4.340 0.000 0.000 0.286 7 Q C -0.365 175.655 176.000 0.034 0.000 1.103 7 Q CA -1.227 54.629 55.803 0.087 0.000 0.813 7 Q CB 1.023 29.812 28.738 0.084 0.000 1.444 7 Q HN -0.053 nan 8.270 nan 0.000 0.443 8 R N 1.323 121.835 120.500 0.019 0.000 2.585 8 R HA 0.108 4.449 4.340 0.000 0.000 0.275 8 R C -1.879 174.422 176.300 0.001 0.000 1.018 8 R CA -0.985 55.114 56.100 -0.000 0.000 1.072 8 R CB -0.121 30.178 30.300 -0.002 0.000 0.953 8 R HN 0.443 nan 8.270 nan 0.000 0.419 9 P HA 0.057 nan 4.420 nan 0.000 0.237 9 P C -0.744 176.551 177.300 -0.009 0.000 1.788 9 P CA 0.183 63.277 63.100 -0.009 0.000 1.061 9 P CB 0.084 31.772 31.700 -0.021 0.000 1.967 10 L N 2.848 124.070 121.223 -0.002 0.000 2.276 10 L HA 0.386 4.726 4.340 0.000 0.000 0.286 10 L C 0.872 177.741 176.870 -0.001 0.000 1.061 10 L CA -0.631 54.207 54.840 -0.003 0.000 0.807 10 L CB 1.418 43.477 42.059 -0.001 0.000 1.177 10 L HN 0.114 nan 8.230 nan 0.000 0.429 11 V N -0.469 119.443 119.914 -0.004 0.000 3.126 11 V HA 0.628 4.748 4.120 0.000 0.000 0.314 11 V C -0.058 176.036 176.094 -0.001 0.000 1.138 11 V CA -0.675 61.624 62.300 -0.002 0.000 1.034 11 V CB 1.946 33.765 31.823 -0.006 0.000 1.075 11 V HN 0.592 nan 8.190 nan 0.000 0.442 12 T N 3.864 118.420 114.554 0.003 0.000 2.817 12 T HA 0.672 5.022 4.350 0.000 0.000 0.293 12 T C 0.010 174.713 174.700 0.006 0.000 0.964 12 T CA 0.094 62.196 62.100 0.004 0.000 1.085 12 T CB 0.497 69.368 68.868 0.006 0.000 0.921 12 T HN 0.909 nan 8.240 nan 0.000 0.502 13 I N -0.221 120.350 120.570 0.002 0.000 2.797 13 I HA 0.777 4.947 4.170 0.000 0.000 0.307 13 I C -0.545 175.573 176.117 0.002 0.000 1.033 13 I CA -1.283 60.019 61.300 0.004 0.000 1.071 13 I CB 2.063 40.062 38.000 -0.001 0.000 1.255 13 I HN 0.350 nan 8.210 nan 0.000 0.445 14 K N 4.610 125.012 120.400 0.004 0.000 2.376 14 K HA 0.712 5.032 4.320 0.000 0.000 0.257 14 K C -1.782 174.814 176.600 -0.006 0.000 0.939 14 K CA -0.688 55.599 56.287 -0.001 0.000 0.809 14 K CB 2.166 34.667 32.500 0.002 0.000 1.121 14 K HN 0.821 nan 8.250 nan 0.000 0.425 15 I N 2.463 123.024 120.570 -0.015 0.000 2.692 15 I HA 0.361 4.531 4.170 0.000 0.000 0.293 15 I C 0.261 176.359 176.117 -0.031 0.000 1.200 15 I CA 0.001 61.286 61.300 -0.024 0.000 1.036 15 I CB 1.877 39.857 38.000 -0.033 0.000 1.258 15 I HN 0.862 nan 8.210 nan 0.000 0.421 16 G N 4.651 113.433 108.800 -0.031 0.000 2.283 16 G HA2 -0.128 3.832 3.960 0.000 0.000 0.280 16 G HA3 -0.128 3.832 3.960 0.000 0.000 0.280 16 G C 1.044 175.931 174.900 -0.023 0.000 1.029 16 G CA 0.589 45.670 45.100 -0.032 0.000 0.840 16 G HN 2.126 nan 8.290 nan 0.000 0.505 17 G N -2.541 106.250 108.800 -0.016 0.000 2.184 17 G HA2 -0.188 3.772 3.960 0.000 0.000 0.264 17 G HA3 -0.188 3.772 3.960 0.000 0.000 0.264 17 G C 0.183 175.076 174.900 -0.012 0.000 0.975 17 G CA 1.262 46.355 45.100 -0.012 0.000 0.642 17 G HN 1.144 nan 8.290 nan 0.000 0.536 18 Q N -0.421 119.369 119.800 -0.016 0.000 2.342 18 Q HA 0.708 5.048 4.340 0.000 0.000 0.267 18 Q C 0.480 176.472 176.000 -0.013 0.000 1.038 18 Q CA -0.689 55.105 55.803 -0.015 0.000 0.832 18 Q CB 1.510 30.236 28.738 -0.021 0.000 1.323 18 Q HN 0.381 nan 8.270 nan 0.000 0.448 19 L N 1.935 123.152 121.223 -0.010 0.000 2.349 19 L HA 0.476 4.816 4.340 0.000 0.000 0.275 19 L C 0.211 177.075 176.870 -0.010 0.000 1.115 19 L CA -0.109 54.726 54.840 -0.008 0.000 0.820 19 L CB 0.597 42.654 42.059 -0.004 0.000 1.135 19 L HN 0.332 nan 8.230 nan 0.000 0.445 20 K N 1.925 122.319 120.400 -0.010 0.000 2.508 20 K HA 0.351 4.671 4.320 0.000 0.000 0.260 20 K C -1.221 175.374 176.600 -0.009 0.000 0.949 20 K CA -0.853 55.427 56.287 -0.012 0.000 0.834 20 K CB 2.778 35.268 32.500 -0.017 0.000 1.365 20 K HN 0.480 nan 8.250 nan 0.000 0.437 21 E N 1.330 121.525 120.200 -0.009 0.000 2.249 21 E HA 0.577 4.928 4.350 0.000 0.000 0.280 21 E C -1.435 175.159 176.600 -0.010 0.000 1.016 21 E CA -0.541 55.854 56.400 -0.007 0.000 0.830 21 E CB 1.264 30.961 29.700 -0.006 0.000 1.081 21 E HN 0.627 nan 8.360 nan 0.000 0.395 22 A N 3.863 126.677 122.820 -0.009 0.000 2.566 22 A HA 0.516 4.836 4.320 0.000 0.000 0.292 22 A C -1.754 175.823 177.584 -0.012 0.000 1.112 22 A CA -0.809 51.221 52.037 -0.012 0.000 0.707 22 A CB 1.385 20.378 19.000 -0.012 0.000 1.302 22 A HN 0.570 nan 8.150 nan 0.000 0.409 23 L N 1.241 122.455 121.223 -0.014 0.000 2.264 23 L HA 0.533 4.874 4.340 0.000 0.000 0.289 23 L C -0.764 176.095 176.870 -0.018 0.000 1.044 23 L CA -0.240 54.590 54.840 -0.016 0.000 0.807 23 L CB 0.640 42.688 42.059 -0.018 0.000 1.192 23 L HN 0.565 nan 8.230 nan 0.000 0.425 24 L N 5.093 126.304 121.223 -0.020 0.000 2.385 24 L HA 0.274 4.614 4.340 0.000 0.000 0.281 24 L C -0.416 176.439 176.870 -0.025 0.000 1.106 24 L CA -0.015 54.811 54.840 -0.023 0.000 0.856 24 L CB 0.242 42.285 42.059 -0.027 0.000 1.186 24 L HN 0.587 nan 8.230 nan 0.000 0.453 25 D N 2.025 122.411 120.400 -0.023 0.000 2.420 25 D HA 0.103 4.743 4.640 0.000 0.000 0.255 25 D C 1.180 177.466 176.300 -0.023 0.000 1.185 25 D CA -0.392 53.593 54.000 -0.026 0.000 0.904 25 D CB 1.442 42.227 40.800 -0.025 0.000 1.102 25 D HN 0.570 nan 8.370 nan 0.000 0.534 26 T N -0.306 114.234 114.554 -0.024 0.000 3.051 26 T HA 0.010 4.360 4.350 0.000 0.000 0.269 26 T C 1.717 176.406 174.700 -0.018 0.000 1.127 26 T CA 0.737 62.826 62.100 -0.018 0.000 1.107 26 T CB 0.070 68.927 68.868 -0.017 0.000 0.898 26 T HN 0.296 nan 8.240 nan 0.000 0.517 27 G N 0.707 109.492 108.800 -0.025 0.000 2.813 27 G HA2 0.471 4.432 3.960 0.000 0.000 0.209 27 G HA3 0.471 4.432 3.960 0.000 0.000 0.209 27 G C 0.498 175.382 174.900 -0.026 0.000 1.150 27 G CA 0.050 45.134 45.100 -0.027 0.000 0.785 27 G HN 0.815 nan 8.290 nan 0.000 0.535 28 A N 0.457 123.263 122.820 -0.022 0.000 2.276 28 A HA 0.532 4.853 4.320 0.000 0.000 0.316 28 A C 0.655 178.233 177.584 -0.010 0.000 1.229 28 A CA -0.451 51.574 52.037 -0.020 0.000 0.851 28 A CB 0.836 19.824 19.000 -0.020 0.000 1.165 28 A HN 0.032 nan 8.150 nan 0.000 0.513 29 D N 0.871 121.268 120.400 -0.005 0.000 2.117 29 D HA -0.035 4.605 4.640 0.000 0.000 0.198 29 D C 0.023 176.329 176.300 0.011 0.000 0.982 29 D CA 1.590 55.593 54.000 0.006 0.000 0.828 29 D CB 0.252 41.060 40.800 0.014 0.000 0.967 29 D HN 0.647 nan 8.370 nan 0.000 0.464 30 D N -0.725 119.682 120.400 0.011 0.000 2.423 30 D HA 0.229 4.869 4.640 0.000 0.000 0.235 30 D C -0.416 175.892 176.300 0.012 0.000 1.011 30 D CA -0.368 53.643 54.000 0.018 0.000 0.963 30 D CB 1.655 42.472 40.800 0.029 0.000 1.349 30 D HN -0.252 nan 8.370 nan 0.000 0.508 31 T N 0.637 115.201 114.554 0.017 0.000 2.780 31 T HA 0.397 4.748 4.350 0.000 0.000 0.294 31 T C -0.008 174.701 174.700 0.015 0.000 0.949 31 T CA -0.380 61.727 62.100 0.012 0.000 1.074 31 T CB 0.683 69.560 68.868 0.015 0.000 0.910 31 T HN 0.062 nan 8.240 nan 0.000 0.501 32 V N 5.456 125.372 119.914 0.004 0.000 2.483 32 V HA 0.487 4.607 4.120 0.000 0.000 0.297 32 V C -0.280 175.808 176.094 -0.010 0.000 1.027 32 V CA -0.921 61.380 62.300 0.001 0.000 0.855 32 V CB 1.439 33.260 31.823 -0.004 0.000 0.995 32 V HN 0.722 nan 8.190 nan 0.000 0.424 33 L N 2.764 123.978 121.223 -0.015 0.000 2.334 33 L HA 0.597 4.937 4.340 0.000 0.000 0.273 33 L C 0.426 177.275 176.870 -0.035 0.000 1.013 33 L CA -0.821 54.002 54.840 -0.028 0.000 0.816 33 L CB 2.039 44.075 42.059 -0.040 0.000 1.278 33 L HN 0.618 nan 8.230 nan 0.000 0.431 34 E N 0.787 120.966 120.200 -0.036 0.000 2.437 34 E HA -0.059 4.291 4.350 0.000 0.000 0.263 34 E C -0.303 176.266 176.600 -0.052 0.000 1.030 34 E CA -0.083 56.294 56.400 -0.039 0.000 0.934 34 E CB 0.408 30.088 29.700 -0.033 0.000 0.943 34 E HN 0.328 nan 8.360 nan 0.000 0.444 35 E N 2.817 122.985 120.200 -0.054 0.000 2.966 35 E HA -0.100 4.250 4.350 0.000 0.000 0.254 35 E C -0.724 175.832 176.600 -0.073 0.000 0.923 35 E CA 1.029 57.389 56.400 -0.066 0.000 0.960 35 E CB -0.021 29.646 29.700 -0.055 0.000 0.901 35 E HN 0.439 nan 8.360 nan 0.000 0.525 36 M N 1.374 120.913 119.600 -0.101 0.000 2.773 36 M HA 0.402 4.883 4.480 0.000 0.000 0.270 36 M C -0.903 175.310 176.300 -0.145 0.000 1.238 36 M CA -0.951 54.285 55.300 -0.107 0.000 0.832 36 M CB 1.666 34.201 32.600 -0.108 0.000 1.672 36 M HN 0.179 nan 8.290 nan 0.000 0.480 37 S N 1.104 116.728 115.700 -0.126 0.000 2.499 37 S HA 0.790 5.260 4.470 0.000 0.000 0.279 37 S C -1.009 173.467 174.600 -0.207 0.000 1.219 37 S CA -0.576 57.543 58.200 -0.136 0.000 1.062 37 S CB 0.185 63.343 63.200 -0.069 0.000 0.978 37 S HN 0.589 nan 8.310 nan 0.000 0.489 38 L N 5.423 126.455 121.223 -0.318 0.000 2.371 38 L HA 0.615 4.956 4.340 0.000 0.000 0.262 38 L C -2.007 174.779 176.870 -0.139 0.000 1.006 38 L CA -2.128 52.495 54.840 -0.362 0.000 0.818 38 L CB 2.277 43.855 42.059 -0.801 0.000 1.354 38 L HN 0.540 nan 8.230 nan 0.000 0.415 39 P HA 0.409 nan 4.420 nan 0.000 0.276 39 P C 0.050 177.475 177.300 0.208 0.000 1.244 39 P CA 0.242 63.392 63.100 0.084 0.000 0.801 39 P CB 1.241 32.973 31.700 0.053 0.000 1.006 40 G N 1.034 109.951 108.800 0.194 0.000 2.660 40 G HA2 -0.158 3.802 3.960 0.000 0.000 0.215 40 G HA3 -0.158 3.802 3.960 0.000 0.000 0.215 40 G C -0.738 174.306 174.900 0.240 0.000 1.345 40 G CA -0.707 44.507 45.100 0.190 0.000 0.877 40 G HN 0.744 nan 8.290 nan 0.000 0.549 41 R N -0.099 120.487 120.500 0.143 0.000 2.500 41 R HA 0.600 4.941 4.340 0.000 0.000 0.277 41 R C 0.269 176.565 176.300 -0.007 0.000 1.026 41 R CA -0.130 55.995 56.100 0.043 0.000 1.058 41 R CB 1.076 31.343 30.300 -0.057 0.000 1.078 41 R HN 0.736 nan 8.270 nan 0.000 0.509 42 W N 1.280 122.396 121.300 -0.306 0.000 2.902 42 W HA 0.536 5.196 4.660 0.001 0.000 0.346 42 W C -1.207 175.146 176.519 -0.277 0.000 1.139 42 W CA -1.052 55.974 57.345 -0.532 0.000 1.139 42 W CB 0.698 29.497 29.460 -1.102 0.000 1.439 42 W HN 0.490 nan 8.180 nan 0.000 0.558 43 K N 1.340 121.743 120.400 0.004 0.000 2.395 43 K HA 0.652 4.972 4.320 0.000 0.000 0.247 43 K C -2.855 173.859 176.600 0.190 0.000 0.973 43 K CA -1.866 54.387 56.287 -0.057 0.000 0.828 43 K CB 2.393 34.862 32.500 -0.052 0.000 1.272 43 K HN 0.057 nan 8.250 nan 0.000 0.439 44 P HA 0.253 nan 4.420 nan 0.000 0.282 44 P C -1.373 176.005 177.300 0.130 0.000 1.249 44 P CA -0.444 62.785 63.100 0.215 0.000 0.806 44 P CB 1.271 33.048 31.700 0.129 0.000 0.984 45 K N 2.213 122.693 120.400 0.133 0.000 2.523 45 K HA 0.472 4.793 4.320 0.000 0.000 0.257 45 K C -0.985 175.680 176.600 0.109 0.000 0.932 45 K CA -0.766 55.582 56.287 0.101 0.000 0.812 45 K CB 1.616 34.172 32.500 0.094 0.000 1.326 45 K HN 0.384 nan 8.250 nan 0.000 0.433 46 M N 5.363 125.034 119.600 0.118 0.000 2.238 46 M HA 0.433 4.913 4.480 0.000 0.000 0.350 46 M C -0.062 176.394 176.300 0.259 0.000 1.138 46 M CA -0.713 54.694 55.300 0.179 0.000 1.040 46 M CB 0.605 33.290 32.600 0.142 0.000 1.639 46 M HN 0.528 nan 8.290 nan 0.000 0.451 47 I N -0.616 120.098 120.570 0.239 0.000 2.646 47 I HA 0.845 5.016 4.170 0.000 0.000 0.299 47 I C 0.283 176.319 176.117 -0.134 0.000 1.036 47 I CA -0.981 60.394 61.300 0.124 0.000 1.074 47 I CB 2.115 40.132 38.000 0.028 0.000 1.258 47 I HN 0.672 nan 8.210 nan 0.000 0.430 48 G N 3.470 111.940 108.800 -0.550 0.000 2.350 48 G HA2 0.576 4.536 3.960 0.000 0.000 0.306 48 G HA3 0.576 4.536 3.960 0.000 0.000 0.306 48 G C -0.059 174.489 174.900 -0.588 0.000 1.094 48 G CA -0.353 43.923 45.100 -1.374 0.000 0.953 48 G HN 1.041 nan 8.290 nan 0.000 0.420 49 G N 1.198 109.730 108.800 -0.447 0.000 2.705 49 G HA2 0.407 4.367 3.960 0.000 0.000 0.299 49 G HA3 0.407 4.367 3.960 0.000 0.000 0.299 49 G C 0.871 175.660 174.900 -0.185 0.000 1.315 49 G CA -0.741 44.220 45.100 -0.231 0.000 1.045 49 G HN 0.509 nan 8.290 nan 0.000 0.517 50 I N -0.198 120.303 120.570 -0.115 0.000 2.454 50 I HA 0.045 4.215 4.170 0.000 0.000 0.254 50 I C 2.135 178.212 176.117 -0.066 0.000 1.156 50 I CA 1.978 63.228 61.300 -0.083 0.000 1.433 50 I CB 0.114 38.079 38.000 -0.058 0.000 1.082 50 I HN 0.452 nan 8.210 nan 0.000 0.432 51 G N -0.692 108.070 108.800 -0.063 0.000 3.324 51 G HA2 0.573 4.533 3.960 0.000 0.000 0.251 51 G HA3 0.573 4.533 3.960 0.000 0.000 0.251 51 G C 0.434 175.319 174.900 -0.026 0.000 1.072 51 G CA 0.315 45.394 45.100 -0.036 0.000 0.787 51 G HN 0.728 nan 8.290 nan 0.000 0.537 52 G N -0.851 107.912 108.800 -0.061 0.000 2.359 52 G HA2 0.259 4.219 3.960 0.000 0.000 0.314 52 G HA3 0.259 4.219 3.960 0.000 0.000 0.314 52 G C -1.331 173.530 174.900 -0.065 0.000 1.364 52 G CA -1.193 43.902 45.100 -0.008 0.000 0.978 52 G HN 0.071 nan 8.290 nan 0.000 0.615 53 F N 0.543 120.496 119.950 0.004 0.000 2.375 53 F HA 0.755 5.283 4.527 0.001 0.000 0.333 53 F C 1.275 177.080 175.800 0.008 0.000 1.104 53 F CA 0.204 58.208 58.000 0.007 0.000 1.149 53 F CB 1.396 40.400 39.000 0.008 0.000 1.190 53 F HN 0.587 nan 8.300 nan 0.000 0.533 54 I N -1.283 119.397 120.570 0.184 0.000 3.095 54 I HA 0.787 4.957 4.170 0.000 0.000 0.310 54 I C -0.944 175.245 176.117 0.119 0.000 1.196 54 I CA -1.286 60.084 61.300 0.116 0.000 0.985 54 I CB 1.621 39.651 38.000 0.052 0.000 1.250 54 I HN 0.451 nan 8.210 nan 0.000 0.446 55 K N 3.040 123.492 120.400 0.087 0.000 2.172 55 K HA 0.797 5.118 4.320 0.000 0.000 0.276 55 K C -0.574 176.059 176.600 0.055 0.000 1.013 55 K CA -0.035 56.302 56.287 0.083 0.000 0.913 55 K CB 1.077 33.627 32.500 0.082 0.000 1.055 55 K HN 1.112 nan 8.250 nan 0.000 0.461 56 V N -1.656 118.293 119.914 0.058 0.000 3.160 56 V HA 0.689 4.809 4.120 0.000 0.000 0.310 56 V C -0.565 175.538 176.094 0.014 0.000 1.181 56 V CA -1.510 60.798 62.300 0.015 0.000 1.047 56 V CB 2.007 33.843 31.823 0.022 0.000 1.068 56 V HN 0.832 nan 8.190 nan 0.000 0.441 57 R N 1.510 121.953 120.500 -0.094 0.000 2.254 57 R HA 0.470 4.810 4.340 0.000 0.000 0.318 57 R C -0.602 175.718 176.300 0.032 0.000 1.031 57 R CA -0.370 55.629 56.100 -0.169 0.000 0.905 57 R CB 1.499 31.395 30.300 -0.674 0.000 1.050 57 R HN 0.891 nan 8.270 nan 0.000 0.456 58 Q N 3.390 123.246 119.800 0.092 0.000 2.340 58 Q HA 0.215 4.556 4.340 0.000 0.000 0.259 58 Q C -1.494 174.507 176.000 0.001 0.000 0.964 58 Q CA -0.506 55.355 55.803 0.096 0.000 0.900 58 Q CB 0.738 29.532 28.738 0.094 0.000 1.228 58 Q HN 0.484 nan 8.270 nan 0.000 0.449 59 Y N 2.249 122.619 120.300 0.116 0.000 2.341 59 Y HA 0.365 4.915 4.550 0.000 0.000 0.337 59 Y C -0.151 175.794 175.900 0.075 0.000 1.014 59 Y CA -0.739 57.428 58.100 0.112 0.000 1.111 59 Y CB 1.490 39.997 38.460 0.080 0.000 1.194 59 Y HN 0.586 nan 8.280 nan 0.000 0.462 60 D N 1.389 121.905 120.400 0.192 0.000 2.326 60 D HA 0.191 4.831 4.640 0.000 0.000 0.248 60 D C -0.444 175.922 176.300 0.111 0.000 1.001 60 D CA -0.592 53.482 54.000 0.123 0.000 0.961 60 D CB 1.490 42.338 40.800 0.080 0.000 1.183 60 D HN 0.574 nan 8.370 nan 0.000 0.502 61 Q N 0.060 119.907 119.800 0.079 0.000 2.452 61 Q HA -0.166 4.174 4.340 0.000 0.000 0.318 61 Q C -0.857 175.180 176.000 0.062 0.000 1.386 61 Q CA 0.332 56.172 55.803 0.061 0.000 0.872 61 Q CB -0.613 28.156 28.738 0.052 0.000 1.151 61 Q HN 0.332 nan 8.270 nan 0.000 0.417 62 I N 1.522 122.129 120.570 0.062 0.000 2.392 62 I HA 0.217 4.388 4.170 0.000 0.000 0.295 62 I C 0.428 176.562 176.117 0.028 0.000 0.985 62 I CA -0.688 60.639 61.300 0.044 0.000 1.221 62 I CB 1.189 39.215 38.000 0.042 0.000 1.366 62 I HN 0.130 nan 8.210 nan 0.000 0.467 63 L N 7.201 128.434 121.223 0.018 0.000 2.410 63 L HA 0.376 4.716 4.340 0.000 0.000 0.273 63 L C 0.057 176.931 176.870 0.008 0.000 1.152 63 L CA 0.609 55.457 54.840 0.014 0.000 0.855 63 L CB 0.310 42.375 42.059 0.010 0.000 1.129 63 L HN 0.434 nan 8.230 nan 0.000 0.463 64 I N 2.064 122.642 120.570 0.013 0.000 2.752 64 I HA 0.378 4.549 4.170 0.000 0.000 0.295 64 I C -1.146 174.984 176.117 0.021 0.000 1.219 64 I CA -0.475 60.832 61.300 0.011 0.000 1.030 64 I CB 2.071 40.076 38.000 0.008 0.000 1.259 64 I HN 0.644 nan 8.210 nan 0.000 0.423 65 E N 6.990 127.202 120.200 0.021 0.000 2.179 65 E HA 0.578 4.928 4.350 0.000 0.000 0.275 65 E C -1.539 175.084 176.600 0.038 0.000 0.945 65 E CA -0.762 55.659 56.400 0.036 0.000 0.792 65 E CB 1.800 31.517 29.700 0.028 0.000 1.125 65 E HN 0.527 nan 8.360 nan 0.000 0.397 66 I N 3.903 124.509 120.570 0.059 0.000 2.411 66 I HA 0.175 4.346 4.170 0.000 0.000 0.284 66 I C -0.263 175.884 176.117 0.050 0.000 1.012 66 I CA -0.710 60.612 61.300 0.037 0.000 1.119 66 I CB 1.341 39.350 38.000 0.015 0.000 1.261 66 I HN 0.727 nan 8.210 nan 0.000 0.448 67 C N 5.056 124.378 119.300 0.036 0.000 4.114 67 C HA -0.148 4.312 4.460 0.000 0.000 0.300 67 C C 1.671 176.726 174.990 0.108 0.000 1.423 67 C CA 0.540 59.587 59.018 0.049 0.000 2.034 67 C CB -2.672 25.080 27.740 0.020 0.000 1.299 67 C HN 1.345 nan 8.230 nan 0.000 0.727 68 G N -1.342 107.512 108.800 0.090 0.000 2.205 68 G HA2 -0.280 3.681 3.960 0.000 0.000 0.261 68 G HA3 -0.280 3.681 3.960 0.000 0.000 0.261 68 G C -0.210 174.753 174.900 0.105 0.000 0.980 68 G CA 0.764 45.915 45.100 0.085 0.000 0.632 68 G HN 0.867 nan 8.290 nan 0.000 0.533 69 H N 1.645 120.717 119.070 0.003 0.000 2.668 69 H HA 0.500 5.056 4.556 0.001 0.000 0.303 69 H C 0.731 176.061 175.328 0.003 0.000 1.074 69 H CA -0.017 56.033 56.048 0.003 0.000 1.406 69 H CB 0.680 30.445 29.762 0.004 0.000 1.442 69 H HN 0.278 nan 8.280 nan 0.000 0.482 70 K N 2.417 122.846 120.400 0.049 0.000 2.350 70 K HA 0.584 4.904 4.320 0.000 0.000 0.279 70 K C -0.393 176.238 176.600 0.052 0.000 1.027 70 K CA -0.319 55.990 56.287 0.037 0.000 0.969 70 K CB 1.115 33.617 32.500 0.003 0.000 0.954 70 K HN 0.607 nan 8.250 nan 0.000 0.474 71 A N 3.056 125.902 122.820 0.044 0.000 2.594 71 A HA 0.739 5.060 4.320 0.000 0.000 0.291 71 A C -1.170 176.432 177.584 0.030 0.000 1.105 71 A CA -0.878 51.183 52.037 0.040 0.000 0.694 71 A CB 1.231 20.258 19.000 0.045 0.000 1.291 71 A HN 0.663 nan 8.150 nan 0.000 0.410 72 I N 1.009 121.597 120.570 0.030 0.000 2.531 72 I HA 0.616 4.786 4.170 0.000 0.000 0.283 72 I C 0.276 176.413 176.117 0.033 0.000 1.083 72 I CA -0.216 61.101 61.300 0.030 0.000 1.071 72 I CB 1.728 39.744 38.000 0.027 0.000 1.210 72 I HN 0.986 nan 8.210 nan 0.000 0.450 73 G N 3.195 112.018 108.800 0.038 0.000 2.561 73 G HA2 0.429 4.390 3.960 0.000 0.000 0.310 73 G HA3 0.429 4.390 3.960 0.000 0.000 0.310 73 G C -1.256 173.677 174.900 0.054 0.000 1.292 73 G CA -0.408 44.717 45.100 0.042 0.000 0.811 73 G HN 0.253 nan 8.290 nan 0.000 0.482 74 T N 0.376 114.964 114.554 0.057 0.000 2.832 74 T HA 0.508 4.858 4.350 0.000 0.000 0.296 74 T C -0.238 174.508 174.700 0.075 0.000 0.968 74 T CA 0.071 62.217 62.100 0.076 0.000 1.107 74 T CB 1.192 70.100 68.868 0.067 0.000 0.916 74 T HN 0.474 nan 8.240 nan 0.000 0.517 75 V N 5.291 125.268 119.914 0.105 0.000 2.531 75 V HA 0.458 4.578 4.120 0.000 0.000 0.301 75 V C -0.155 176.022 176.094 0.138 0.000 1.034 75 V CA -0.899 61.454 62.300 0.089 0.000 0.865 75 V CB 1.614 33.466 31.823 0.048 0.000 0.995 75 V HN 0.709 nan 8.190 nan 0.000 0.424 76 L N 4.659 125.938 121.223 0.094 0.000 2.360 76 L HA 0.768 5.108 4.340 0.000 0.000 0.271 76 L C -0.673 176.236 176.870 0.065 0.000 1.057 76 L CA -0.878 54.023 54.840 0.101 0.000 0.803 76 L CB 1.834 43.932 42.059 0.065 0.000 1.207 76 L HN 0.331 nan 8.230 nan 0.000 0.445 77 V N 0.841 120.791 119.914 0.060 0.000 2.588 77 V HA 0.951 5.072 4.120 0.000 0.000 0.304 77 V C 0.203 176.275 176.094 -0.037 0.000 1.042 77 V CA -0.302 61.995 62.300 -0.004 0.000 0.877 77 V CB 1.425 33.234 31.823 -0.023 0.000 0.996 77 V HN 1.015 nan 8.190 nan 0.000 0.425 78 G N 4.496 113.272 108.800 -0.040 0.000 2.320 78 G HA2 0.478 4.438 3.960 0.000 0.000 0.296 78 G HA3 0.478 4.438 3.960 0.000 0.000 0.296 78 G C -3.282 171.599 174.900 -0.032 0.000 1.306 78 G CA -0.626 44.450 45.100 -0.041 0.000 0.836 78 G HN 0.434 nan 8.290 nan 0.000 0.517 79 P HA 0.227 nan 4.420 nan 0.000 0.249 79 P C -0.095 177.193 177.300 -0.020 0.000 1.737 79 P CA 0.402 63.489 63.100 -0.022 0.000 1.128 79 P CB 0.235 31.925 31.700 -0.016 0.000 1.942 80 T N 2.413 116.954 114.554 -0.022 0.000 2.867 80 T HA 0.415 4.765 4.350 0.000 0.000 0.282 80 T C -1.468 173.219 174.700 -0.021 0.000 1.000 80 T CA -2.206 59.881 62.100 -0.022 0.000 1.042 80 T CB 0.927 69.782 68.868 -0.022 0.000 0.973 80 T HN -0.039 nan 8.240 nan 0.000 0.465 81 P HA 0.100 nan 4.420 nan 0.000 0.219 81 P C -0.073 177.216 177.300 -0.018 0.000 1.146 81 P CA 0.436 63.524 63.100 -0.019 0.000 0.808 81 P CB 0.228 31.916 31.700 -0.020 0.000 0.779 82 V N -1.252 118.650 119.914 -0.019 0.000 3.178 82 V HA 0.291 4.411 4.120 0.000 0.000 0.302 82 V C -1.452 174.630 176.094 -0.019 0.000 1.262 82 V CA -1.165 61.123 62.300 -0.018 0.000 1.030 82 V CB 2.191 34.003 31.823 -0.017 0.000 1.074 82 V HN -0.236 nan 8.190 nan 0.000 0.438 83 N N 3.975 122.663 118.700 -0.019 0.000 2.447 83 N HA 0.326 5.066 4.740 0.000 0.000 0.263 83 N C -0.699 174.801 175.510 -0.017 0.000 1.226 83 N CA 0.574 53.612 53.050 -0.019 0.000 0.906 83 N CB 0.536 39.011 38.487 -0.019 0.000 1.060 83 N HN 0.549 nan 8.380 nan 0.000 0.468 84 I N 3.381 123.942 120.570 -0.016 0.000 2.436 84 I HA 0.272 4.442 4.170 0.000 0.000 0.289 84 I C -0.207 175.903 176.117 -0.012 0.000 1.010 84 I CA -0.783 60.508 61.300 -0.016 0.000 1.098 84 I CB 1.600 39.590 38.000 -0.018 0.000 1.266 84 I HN 0.160 nan 8.210 nan 0.000 0.434 85 I N 5.562 126.125 120.570 -0.012 0.000 2.304 85 I HA 0.403 4.573 4.170 0.000 0.000 0.291 85 I C 0.816 176.928 176.117 -0.010 0.000 1.018 85 I CA 0.034 61.328 61.300 -0.009 0.000 1.260 85 I CB 0.444 38.438 38.000 -0.011 0.000 1.390 85 I HN 0.614 nan 8.210 nan 0.000 0.475 86 G N 5.761 114.558 108.800 -0.005 0.000 2.753 86 G HA2 0.427 4.387 3.960 0.000 0.000 0.285 86 G HA3 0.427 4.387 3.960 0.000 0.000 0.285 86 G C 0.777 175.676 174.900 -0.001 0.000 1.344 86 G CA -0.567 44.531 45.100 -0.004 0.000 1.050 86 G HN 0.544 nan 8.290 nan 0.000 0.532 87 R N 0.149 120.649 120.500 0.001 0.000 2.193 87 R HA -0.111 4.229 4.340 0.000 0.000 0.229 87 R C 2.356 178.661 176.300 0.007 0.000 1.110 87 R CA 1.302 57.403 56.100 0.002 0.000 0.988 87 R CB -0.123 30.180 30.300 0.004 0.000 0.871 87 R HN 0.684 nan 8.270 nan 0.000 0.458 88 N N 1.298 120.006 118.700 0.012 0.000 2.166 88 N HA -0.191 4.550 4.740 0.000 0.000 0.186 88 N C 1.602 177.122 175.510 0.017 0.000 1.019 88 N CA 1.460 54.521 53.050 0.017 0.000 0.856 88 N CB -0.318 38.183 38.487 0.023 0.000 0.993 88 N HN 0.280 nan 8.380 nan 0.000 0.426 89 L N -0.051 121.180 121.223 0.014 0.000 2.298 89 L HA 0.189 4.530 4.340 0.000 0.000 0.209 89 L C 2.529 179.402 176.870 0.005 0.000 1.084 89 L CA 0.048 54.897 54.840 0.014 0.000 0.816 89 L CB -0.214 41.854 42.059 0.014 0.000 0.967 89 L HN 0.003 nan 8.230 nan 0.000 0.460 90 L N 0.136 121.357 121.223 -0.002 0.000 2.042 90 L HA -0.203 4.137 4.340 0.000 0.000 0.210 90 L C 2.877 179.742 176.870 -0.008 0.000 1.076 90 L CA 2.033 56.865 54.840 -0.013 0.000 0.749 90 L CB -1.126 40.924 42.059 -0.015 0.000 0.893 90 L HN 0.456 nan 8.230 nan 0.000 0.432 91 T N -3.330 111.225 114.554 0.002 0.000 2.746 91 T HA -0.269 4.081 4.350 0.000 0.000 0.267 91 T C 1.822 176.531 174.700 0.014 0.000 1.039 91 T CA 1.115 63.219 62.100 0.007 0.000 1.142 91 T CB -0.355 68.519 68.868 0.010 0.000 0.866 91 T HN 0.323 nan 8.240 nan 0.000 0.444 92 Q N 0.871 120.683 119.800 0.019 0.000 2.135 92 Q HA -0.043 4.298 4.340 0.000 0.000 0.204 92 Q C 2.333 178.362 176.000 0.048 0.000 0.981 92 Q CA 1.687 57.509 55.803 0.031 0.000 0.856 92 Q CB -0.389 28.369 28.738 0.033 0.000 0.902 92 Q HN 0.896 nan 8.270 nan 0.000 0.425 93 I N -4.298 116.295 120.570 0.040 0.000 3.793 93 I HA 0.324 4.494 4.170 0.000 0.000 0.315 93 I C 0.827 176.960 176.117 0.026 0.000 1.275 93 I CA 0.564 61.903 61.300 0.065 0.000 1.214 93 I CB 0.112 38.096 38.000 -0.028 0.000 1.018 93 I HN 0.118 nan 8.210 nan 0.000 0.439 94 G N 1.220 110.030 108.800 0.018 0.000 2.171 94 G HA2 -0.275 3.686 3.960 0.000 0.000 0.238 94 G HA3 -0.275 3.686 3.960 0.000 0.000 0.238 94 G C 0.105 174.997 174.900 -0.014 0.000 1.039 94 G CA -0.008 45.099 45.100 0.012 0.000 0.759 94 G HN 0.556 nan 8.290 nan 0.000 0.501 95 C N 1.694 120.977 119.300 -0.028 0.000 2.527 95 C HA 0.846 5.306 4.460 0.000 0.000 0.396 95 C C 1.189 176.170 174.990 -0.015 0.000 1.289 95 C CA 0.774 59.772 59.018 -0.034 0.000 2.047 95 C CB -0.117 27.597 27.740 -0.044 0.000 2.568 95 C HN 1.062 nan 8.230 nan 0.000 0.573 96 T N 4.153 118.701 114.554 -0.010 0.000 2.901 96 T HA 0.628 4.979 4.350 0.000 0.000 0.293 96 T C -0.843 173.863 174.700 0.010 0.000 1.084 96 T CA -0.801 61.298 62.100 -0.000 0.000 1.008 96 T CB 0.962 69.828 68.868 -0.003 0.000 1.170 96 T HN 0.569 nan 8.240 nan 0.000 0.509 97 L N 1.736 122.976 121.223 0.028 0.000 2.307 97 L HA 0.571 4.911 4.340 0.000 0.000 0.282 97 L C -0.409 176.509 176.870 0.080 0.000 1.051 97 L CA -0.807 54.071 54.840 0.065 0.000 0.804 97 L CB 1.084 43.201 42.059 0.097 0.000 1.197 97 L HN 0.741 nan 8.230 nan 0.000 0.431 98 N N 2.837 121.604 118.700 0.111 0.000 2.295 98 N HA 0.725 5.466 4.740 0.000 0.000 0.293 98 N C -1.207 174.432 175.510 0.214 0.000 1.040 98 N CA -0.485 52.609 53.050 0.072 0.000 0.840 98 N CB 2.015 40.518 38.487 0.026 0.000 1.468 98 N HN 0.389 nan 8.380 nan 0.000 0.478 99 F N 0.000 119.941 119.950 -0.016 0.000 2.286 99 F HA 0.000 4.529 4.527 0.003 0.000 0.279 99 F CA 0.000 57.992 58.000 -0.013 0.000 1.383 99 F CB 0.000 38.986 39.000 -0.023 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574