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 1odw_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQVTLWQRPL 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 0.000 177.301 177.300 0.002 0.000 1.155 1 P CA 0.000 63.107 63.100 0.011 0.000 0.800 1 P CB 0.000 31.705 31.700 0.008 0.000 0.726 2 Q N 1.018 120.826 119.800 0.013 0.000 2.381 2 Q HA 0.534 4.489 4.340 -0.642 0.000 0.263 2 Q C -1.193 174.822 176.000 0.025 0.000 1.030 2 Q CA -0.541 55.273 55.803 0.018 0.000 0.772 2 Q CB 1.335 30.088 28.738 0.027 0.000 1.232 2 Q HN 0.284 nan 8.270 nan 0.000 0.476 3 V N 3.782 123.705 119.914 0.014 0.000 2.432 3 V HA 0.297 4.032 4.120 -0.642 0.000 0.275 3 V C 0.625 176.729 176.094 0.018 0.000 1.043 3 V CA -0.423 61.886 62.300 0.016 0.000 0.925 3 V CB 0.955 32.776 31.823 -0.003 0.000 0.985 3 V HN 0.872 nan 8.190 nan 0.000 0.466 4 T N 2.659 117.241 114.554 0.046 0.000 2.902 4 T HA 0.623 4.588 4.350 -0.642 0.000 0.280 4 T C 0.292 174.966 174.700 -0.044 0.000 0.992 4 T CA -0.696 61.430 62.100 0.042 0.000 1.015 4 T CB 1.309 70.308 68.868 0.219 0.000 1.044 4 T HN 0.357 nan 8.240 nan 0.000 0.520 5 L N 0.399 121.476 121.223 -0.243 0.000 2.872 5 L HA 0.306 4.261 4.340 -0.642 0.000 0.245 5 L C 1.028 177.723 176.870 -0.292 0.000 1.211 5 L CA -0.593 54.098 54.840 -0.249 0.000 1.013 5 L CB -0.304 41.588 42.059 -0.278 0.000 1.326 5 L HN 0.779 nan 8.230 nan 0.000 0.525 6 W N 0.600 121.894 121.300 -0.010 0.000 2.350 6 W HA -0.111 4.165 4.660 -0.640 0.000 0.289 6 W C 1.204 177.717 176.519 -0.011 0.000 1.215 6 W CA 0.496 57.834 57.345 -0.010 0.000 1.236 6 W CB -0.177 29.278 29.460 -0.008 0.000 1.130 6 W HN 0.236 nan 8.180 nan 0.000 0.541 7 Q N -0.712 119.171 119.800 0.137 0.000 2.445 7 Q HA 0.395 4.350 4.340 -0.642 0.000 0.281 7 Q C -0.077 175.933 176.000 0.018 0.000 1.101 7 Q CA -1.198 54.649 55.803 0.073 0.000 0.833 7 Q CB 1.506 30.290 28.738 0.077 0.000 1.416 7 Q HN -0.175 nan 8.270 nan 0.000 0.451 8 R N 1.802 122.307 120.500 0.008 0.000 2.585 8 R HA 0.055 4.009 4.340 -0.642 0.000 0.275 8 R C -1.967 174.329 176.300 -0.006 0.000 1.018 8 R CA -1.000 55.094 56.100 -0.009 0.000 1.072 8 R CB -0.078 30.218 30.300 -0.006 0.000 0.953 8 R HN 0.308 nan 8.270 nan 0.000 0.419 9 P HA 0.070 nan 4.420 nan 0.000 0.230 9 P C -0.552 176.740 177.300 -0.013 0.000 1.791 9 P CA 0.186 63.276 63.100 -0.016 0.000 1.020 9 P CB -0.002 31.682 31.700 -0.028 0.000 1.977 10 L N 2.119 123.339 121.223 -0.006 0.000 2.319 10 L HA 0.310 4.265 4.340 -0.642 0.000 0.280 10 L C 0.840 177.708 176.870 -0.003 0.000 1.099 10 L CA -0.570 54.267 54.840 -0.005 0.000 0.828 10 L CB 1.137 43.195 42.059 -0.001 0.000 1.150 10 L HN 0.080 nan 8.230 nan 0.000 0.442 11 V N -0.010 119.901 119.914 -0.006 0.000 3.001 11 V HA 0.618 4.353 4.120 -0.642 0.000 0.314 11 V C -0.052 176.041 176.094 -0.001 0.000 1.099 11 V CA -0.583 61.715 62.300 -0.003 0.000 0.989 11 V CB 1.979 33.797 31.823 -0.007 0.000 1.040 11 V HN 0.607 nan 8.190 nan 0.000 0.434 12 T N 4.937 119.493 114.554 0.004 0.000 2.799 12 T HA 0.676 4.641 4.350 -0.642 0.000 0.286 12 T C 0.033 174.737 174.700 0.006 0.000 0.973 12 T CA -0.054 62.048 62.100 0.003 0.000 1.035 12 T CB 0.605 69.476 68.868 0.006 0.000 0.932 12 T HN 0.899 nan 8.240 nan 0.000 0.469 13 I N -0.133 120.437 120.570 0.001 0.000 2.910 13 I HA 0.784 4.568 4.170 -0.642 0.000 0.310 13 I C -0.575 175.541 176.117 -0.002 0.000 1.043 13 I CA -1.375 59.926 61.300 0.002 0.000 1.053 13 I CB 2.141 40.138 38.000 -0.005 0.000 1.242 13 I HN 0.381 nan 8.210 nan 0.000 0.452 14 K N 3.960 124.359 120.400 -0.001 0.000 2.413 14 K HA 0.697 4.632 4.320 -0.642 0.000 0.257 14 K C -1.792 174.801 176.600 -0.013 0.000 0.946 14 K CA -0.603 55.681 56.287 -0.006 0.000 0.823 14 K CB 2.001 34.501 32.500 -0.001 0.000 1.109 14 K HN 0.805 nan 8.250 nan 0.000 0.427 15 I N 2.847 123.403 120.570 -0.023 0.000 2.610 15 I HA 0.399 4.183 4.170 -0.642 0.000 0.289 15 I C 0.271 176.361 176.117 -0.044 0.000 1.163 15 I CA 0.085 61.364 61.300 -0.035 0.000 1.044 15 I CB 1.790 39.761 38.000 -0.048 0.000 1.251 15 I HN 0.853 nan 8.210 nan 0.000 0.424 16 G N 4.683 113.457 108.800 -0.043 0.000 2.305 16 G HA2 -0.098 3.477 3.960 -0.642 0.000 0.287 16 G HA3 -0.098 3.477 3.960 -0.642 0.000 0.287 16 G C 1.033 175.916 174.900 -0.029 0.000 1.036 16 G CA 0.458 45.532 45.100 -0.042 0.000 0.887 16 G HN 2.185 nan 8.290 nan 0.000 0.505 17 G N -2.157 106.630 108.800 -0.021 0.000 2.153 17 G HA2 -0.230 3.345 3.960 -0.642 0.000 0.252 17 G HA3 -0.230 3.345 3.960 -0.642 0.000 0.252 17 G C 0.136 175.027 174.900 -0.016 0.000 0.994 17 G CA 1.001 46.092 45.100 -0.015 0.000 0.698 17 G HN 1.067 nan 8.290 nan 0.000 0.521 18 Q N -0.582 119.206 119.800 -0.021 0.000 2.337 18 Q HA 0.606 4.560 4.340 -0.642 0.000 0.266 18 Q C 0.185 176.174 176.000 -0.018 0.000 1.023 18 Q CA -0.602 55.189 55.803 -0.021 0.000 0.829 18 Q CB 1.933 30.653 28.738 -0.030 0.000 1.306 18 Q HN 0.383 nan 8.270 nan 0.000 0.449 19 L N 2.622 123.837 121.223 -0.014 0.000 2.292 19 L HA 0.475 4.430 4.340 -0.642 0.000 0.284 19 L C 0.144 177.006 176.870 -0.013 0.000 1.065 19 L CA -0.095 54.739 54.840 -0.010 0.000 0.806 19 L CB 0.746 42.801 42.059 -0.006 0.000 1.175 19 L HN 0.337 nan 8.230 nan 0.000 0.431 20 K N 2.511 122.903 120.400 -0.013 0.000 2.480 20 K HA 0.494 4.429 4.320 -0.642 0.000 0.258 20 K C -1.175 175.418 176.600 -0.011 0.000 0.990 20 K CA -0.965 55.313 56.287 -0.015 0.000 0.857 20 K CB 2.586 35.073 32.500 -0.022 0.000 1.384 20 K HN 0.435 nan 8.250 nan 0.000 0.446 21 E N 0.605 120.798 120.200 -0.011 0.000 2.191 21 E HA 0.576 4.541 4.350 -0.642 0.000 0.278 21 E C -1.220 175.372 176.600 -0.012 0.000 0.972 21 E CA -0.610 55.784 56.400 -0.009 0.000 0.804 21 E CB 1.935 31.631 29.700 -0.008 0.000 1.110 21 E HN 0.597 nan 8.360 nan 0.000 0.394 22 A N 2.654 125.467 122.820 -0.012 0.000 2.587 22 A HA 0.501 4.435 4.320 -0.642 0.000 0.293 22 A C -1.621 175.954 177.584 -0.015 0.000 1.087 22 A CA -0.724 51.304 52.037 -0.015 0.000 0.692 22 A CB 1.224 20.214 19.000 -0.016 0.000 1.291 22 A HN 0.478 nan 8.150 nan 0.000 0.407 23 L N 1.202 122.415 121.223 -0.018 0.000 2.312 23 L HA 0.612 4.567 4.340 -0.642 0.000 0.281 23 L C -0.798 176.059 176.870 -0.022 0.000 1.070 23 L CA -0.219 54.610 54.840 -0.020 0.000 0.805 23 L CB 0.742 42.788 42.059 -0.021 0.000 1.174 23 L HN 0.576 nan 8.230 nan 0.000 0.434 24 L N 4.666 125.874 121.223 -0.024 0.000 2.260 24 L HA 0.355 4.310 4.340 -0.642 0.000 0.289 24 L C -0.639 176.214 176.870 -0.028 0.000 1.057 24 L CA -0.241 54.583 54.840 -0.027 0.000 0.811 24 L CB 0.831 42.872 42.059 -0.030 0.000 1.184 24 L HN 0.592 nan 8.230 nan 0.000 0.429 25 D N 1.879 122.263 120.400 -0.026 0.000 2.440 25 D HA 0.096 4.350 4.640 -0.642 0.000 0.252 25 D C 1.076 177.361 176.300 -0.025 0.000 1.180 25 D CA -0.370 53.614 54.000 -0.028 0.000 0.894 25 D CB 1.553 42.337 40.800 -0.027 0.000 1.111 25 D HN 0.592 nan 8.370 nan 0.000 0.544 26 T N -0.198 114.341 114.554 -0.026 0.000 3.113 26 T HA 0.058 4.023 4.350 -0.642 0.000 0.263 26 T C 1.647 176.334 174.700 -0.021 0.000 1.143 26 T CA 0.696 62.784 62.100 -0.020 0.000 1.090 26 T CB 0.120 68.978 68.868 -0.017 0.000 0.922 26 T HN 0.281 nan 8.240 nan 0.000 0.521 27 G N 0.718 109.502 108.800 -0.027 0.000 2.683 27 G HA2 0.468 4.043 3.960 -0.642 0.000 0.213 27 G HA3 0.468 4.043 3.960 -0.642 0.000 0.213 27 G C 0.557 175.441 174.900 -0.027 0.000 1.142 27 G CA 0.085 45.167 45.100 -0.029 0.000 0.793 27 G HN 0.813 nan 8.290 nan 0.000 0.534 28 A N 0.505 123.310 122.820 -0.025 0.000 2.290 28 A HA 0.540 4.474 4.320 -0.642 0.000 0.310 28 A C 0.532 178.107 177.584 -0.015 0.000 1.202 28 A CA -0.439 51.584 52.037 -0.023 0.000 0.837 28 A CB 0.848 19.834 19.000 -0.024 0.000 1.139 28 A HN 0.039 nan 8.150 nan 0.000 0.509 29 D N 0.691 121.083 120.400 -0.013 0.000 2.234 29 D HA 0.017 4.272 4.640 -0.642 0.000 0.205 29 D C -0.094 176.207 176.300 0.001 0.000 0.962 29 D CA 1.391 55.388 54.000 -0.004 0.000 0.855 29 D CB 0.302 41.101 40.800 -0.001 0.000 0.951 29 D HN 0.593 nan 8.370 nan 0.000 0.500 30 D N -0.749 119.651 120.400 0.000 0.000 2.477 30 D HA 0.262 4.516 4.640 -0.642 0.000 0.234 30 D C -0.526 175.775 176.300 0.002 0.000 1.048 30 D CA -0.351 53.654 54.000 0.007 0.000 0.959 30 D CB 2.002 42.811 40.800 0.015 0.000 1.408 30 D HN -0.282 nan 8.370 nan 0.000 0.496 31 T N 0.683 115.241 114.554 0.007 0.000 2.749 31 T HA 0.424 4.389 4.350 -0.642 0.000 0.287 31 T C -0.109 174.594 174.700 0.005 0.000 0.970 31 T CA -0.488 61.614 62.100 0.003 0.000 0.980 31 T CB 0.903 69.774 68.868 0.006 0.000 0.924 31 T HN 0.030 nan 8.240 nan 0.000 0.456 32 V N 5.697 125.609 119.914 -0.004 0.000 2.409 32 V HA 0.515 4.250 4.120 -0.642 0.000 0.291 32 V C -0.226 175.858 176.094 -0.017 0.000 1.020 32 V CA -0.871 61.425 62.300 -0.007 0.000 0.848 32 V CB 1.314 33.131 31.823 -0.011 0.000 0.990 32 V HN 0.724 nan 8.190 nan 0.000 0.430 33 L N 2.492 123.702 121.223 -0.022 0.000 2.333 33 L HA 0.641 4.596 4.340 -0.642 0.000 0.269 33 L C 0.323 177.170 176.870 -0.039 0.000 1.010 33 L CA -1.006 53.814 54.840 -0.034 0.000 0.818 33 L CB 1.918 43.949 42.059 -0.047 0.000 1.306 33 L HN 0.499 nan 8.230 nan 0.000 0.430 34 E N 1.272 121.448 120.200 -0.040 0.000 2.461 34 E HA -0.033 3.931 4.350 -0.642 0.000 0.263 34 E C -0.207 176.362 176.600 -0.052 0.000 1.143 34 E CA 0.115 56.491 56.400 -0.040 0.000 0.994 34 E CB 0.347 30.025 29.700 -0.038 0.000 0.973 34 E HN 0.291 nan 8.360 nan 0.000 0.457 35 E N 1.362 121.531 120.200 -0.051 0.000 2.465 35 E HA 0.050 4.015 4.350 -0.642 0.000 0.260 35 E C 0.242 176.801 176.600 -0.067 0.000 0.980 35 E CA 0.524 56.886 56.400 -0.063 0.000 0.927 35 E CB 0.197 29.865 29.700 -0.053 0.000 0.934 35 E HN 0.370 nan 8.360 nan 0.000 0.459 36 M N -0.789 118.758 119.600 -0.088 0.000 2.643 36 M HA 0.332 4.426 4.480 -0.642 0.000 0.276 36 M C -1.087 175.147 176.300 -0.110 0.000 1.200 36 M CA -0.921 54.323 55.300 -0.094 0.000 0.863 36 M CB 1.863 34.400 32.600 -0.107 0.000 1.711 36 M HN 0.085 nan 8.290 nan 0.000 0.492 37 S N 2.212 117.862 115.700 -0.083 0.000 2.543 37 S HA 0.631 4.716 4.470 -0.642 0.000 0.299 37 S C -0.518 174.024 174.600 -0.098 0.000 1.125 37 S CA -0.751 57.417 58.200 -0.052 0.000 1.098 37 S CB -0.108 63.089 63.200 -0.004 0.000 1.063 37 S HN 0.625 nan 8.310 nan 0.000 0.493 38 L N 2.825 123.915 121.223 -0.221 0.000 2.399 38 L HA 0.533 4.488 4.340 -0.642 0.000 0.265 38 L C -2.224 174.605 176.870 -0.069 0.000 1.089 38 L CA -2.525 52.135 54.840 -0.301 0.000 0.802 38 L CB 1.120 42.737 42.059 -0.737 0.000 1.180 38 L HN 0.337 nan 8.230 nan 0.000 0.454 39 P HA 0.453 nan 4.420 nan 0.000 0.280 39 P C -0.341 177.100 177.300 0.235 0.000 1.244 39 P CA 0.004 63.173 63.100 0.114 0.000 0.784 39 P CB 1.205 32.942 31.700 0.062 0.000 0.913 40 G N 1.183 110.147 108.800 0.274 0.000 2.371 40 G HA2 0.085 3.660 3.960 -0.642 0.000 0.663 40 G HA3 0.085 3.660 3.960 -0.642 0.000 0.663 40 G C -1.413 173.643 174.900 0.260 0.000 1.311 40 G CA -1.146 44.120 45.100 0.276 0.000 0.985 40 G HN 0.664 nan 8.290 nan 0.000 0.566 41 R N 0.770 121.332 120.500 0.103 0.000 2.234 41 R HA 0.601 4.555 4.340 -0.642 0.000 0.324 41 R C 0.517 176.733 176.300 -0.139 0.000 1.054 41 R CA -0.470 55.594 56.100 -0.060 0.000 0.912 41 R CB 0.177 30.436 30.300 -0.068 0.000 1.030 41 R HN 0.830 nan 8.270 nan 0.000 0.455 42 W N 2.851 123.938 121.300 -0.355 0.000 2.820 42 W HA 0.654 4.922 4.660 -0.654 0.000 0.350 42 W C -1.449 174.919 176.519 -0.253 0.000 1.116 42 W CA -1.238 55.799 57.345 -0.514 0.000 1.146 42 W CB 0.839 29.710 29.460 -0.982 0.000 1.433 42 W HN 0.287 nan 8.180 nan 0.000 0.561 43 K N 2.131 122.611 120.400 0.133 0.000 2.378 43 K HA 0.437 4.372 4.320 -0.642 0.000 0.252 43 K C -2.570 174.228 176.600 0.329 0.000 0.931 43 K CA -1.997 54.334 56.287 0.072 0.000 0.794 43 K CB 1.797 34.307 32.500 0.017 0.000 1.181 43 K HN 0.054 nan 8.250 nan 0.000 0.425 44 P HA 0.227 nan 4.420 nan 0.000 0.272 44 P C -0.901 176.497 177.300 0.163 0.000 1.223 44 P CA -0.429 62.868 63.100 0.327 0.000 0.784 44 P CB 0.812 32.671 31.700 0.266 0.000 0.923 45 K N 0.907 121.384 120.400 0.128 0.000 2.578 45 K HA 0.641 4.576 4.320 -0.642 0.000 0.287 45 K C -1.074 175.585 176.600 0.100 0.000 1.010 45 K CA -0.482 55.863 56.287 0.097 0.000 0.889 45 K CB 1.469 34.024 32.500 0.092 0.000 1.514 45 K HN 0.340 nan 8.250 nan 0.000 0.424 46 M N 2.900 122.571 119.600 0.117 0.000 2.464 46 M HA 0.566 4.661 4.480 -0.642 0.000 0.308 46 M C -0.883 175.568 176.300 0.252 0.000 1.127 46 M CA -0.732 54.679 55.300 0.185 0.000 0.913 46 M CB 1.294 33.998 32.600 0.173 0.000 1.689 46 M HN 0.651 nan 8.290 nan 0.000 0.445 47 I N -0.852 119.876 120.570 0.263 0.000 2.802 47 I HA 0.940 4.724 4.170 -0.642 0.000 0.298 47 I C -0.209 175.833 176.117 -0.126 0.000 1.176 47 I CA -0.788 60.588 61.300 0.126 0.000 1.025 47 I CB 2.376 40.401 38.000 0.042 0.000 1.243 47 I HN 0.652 nan 8.210 nan 0.000 0.424 48 G N 2.075 110.608 108.800 -0.445 0.000 2.388 48 G HA2 0.760 4.335 3.960 -0.642 0.000 0.330 48 G HA3 0.760 4.335 3.960 -0.642 0.000 0.330 48 G C -0.567 174.089 174.900 -0.407 0.000 1.142 48 G CA -0.567 44.013 45.100 -0.866 0.000 0.908 48 G HN 1.064 nan 8.290 nan 0.000 0.473 49 G N 0.041 108.639 108.800 -0.336 0.000 3.140 49 G HA2 0.482 4.057 3.960 -0.642 0.000 0.271 49 G HA3 0.482 4.057 3.960 -0.642 0.000 0.271 49 G C 0.960 175.759 174.900 -0.167 0.000 1.370 49 G CA -0.201 44.786 45.100 -0.188 0.000 1.014 49 G HN 0.913 nan 8.290 nan 0.000 0.541 50 I N -1.842 118.663 120.570 -0.108 0.000 2.493 50 I HA 0.153 3.937 4.170 -0.642 0.000 0.254 50 I C 2.038 178.109 176.117 -0.076 0.000 1.160 50 I CA 1.825 63.075 61.300 -0.084 0.000 1.445 50 I CB -0.369 37.597 38.000 -0.057 0.000 1.086 50 I HN 0.396 nan 8.210 nan 0.000 0.433 51 G N -0.368 108.387 108.800 -0.076 0.000 3.042 51 G HA2 0.539 4.114 3.960 -0.642 0.000 0.212 51 G HA3 0.539 4.114 3.960 -0.642 0.000 0.212 51 G C 0.706 175.576 174.900 -0.050 0.000 1.166 51 G CA 0.363 45.433 45.100 -0.050 0.000 0.767 51 G HN 0.950 nan 8.290 nan 0.000 0.546 52 G N -0.954 107.782 108.800 -0.106 0.000 2.293 52 G HA2 0.191 3.766 3.960 -0.642 0.000 0.282 52 G HA3 0.191 3.766 3.960 -0.642 0.000 0.282 52 G C -1.178 173.560 174.900 -0.271 0.000 1.299 52 G CA -1.120 43.924 45.100 -0.094 0.000 1.018 52 G HN 0.109 nan 8.290 nan 0.000 0.478 53 F N 0.873 120.824 119.950 0.001 0.000 2.399 53 F HA 0.796 5.330 4.527 0.012 0.000 0.328 53 F C 1.097 176.898 175.800 0.002 0.000 1.084 53 F CA -0.216 57.785 58.000 0.003 0.000 1.053 53 F CB 1.652 40.656 39.000 0.005 0.000 1.209 53 F HN 0.616 nan 8.300 nan 0.000 0.502 54 I N -0.484 120.192 120.570 0.177 0.000 2.828 54 I HA 0.606 4.390 4.170 -0.642 0.000 0.302 54 I C -1.152 175.039 176.117 0.123 0.000 1.101 54 I CA -1.213 60.151 61.300 0.107 0.000 1.031 54 I CB 2.084 40.106 38.000 0.037 0.000 1.231 54 I HN 0.193 nan 8.210 nan 0.000 0.427 55 K N 3.862 124.311 120.400 0.082 0.000 2.183 55 K HA 0.690 4.624 4.320 -0.642 0.000 0.274 55 K C -0.840 175.778 176.600 0.030 0.000 1.009 55 K CA -0.404 55.923 56.287 0.067 0.000 0.888 55 K CB 1.613 34.145 32.500 0.055 0.000 1.078 55 K HN 0.683 nan 8.250 nan 0.000 0.459 56 V N 0.815 120.749 119.914 0.034 0.000 3.160 56 V HA 0.665 4.399 4.120 -0.642 0.000 0.310 56 V C -0.486 175.591 176.094 -0.028 0.000 1.181 56 V CA -1.276 61.020 62.300 -0.007 0.000 1.047 56 V CB 1.922 33.760 31.823 0.024 0.000 1.068 56 V HN 0.632 nan 8.190 nan 0.000 0.441 57 R N 1.227 121.661 120.500 -0.109 0.000 2.393 57 R HA 0.531 4.485 4.340 -0.642 0.000 0.310 57 R C -0.789 175.526 176.300 0.024 0.000 0.968 57 R CA -0.486 55.505 56.100 -0.181 0.000 0.867 57 R CB 2.013 31.862 30.300 -0.751 0.000 1.124 57 R HN 0.901 nan 8.270 nan 0.000 0.450 58 Q N 3.034 122.889 119.800 0.091 0.000 2.278 58 Q HA 0.238 4.192 4.340 -0.642 0.000 0.257 58 Q C -1.514 174.505 176.000 0.031 0.000 0.928 58 Q CA -0.460 55.405 55.803 0.103 0.000 0.932 58 Q CB 0.805 29.600 28.738 0.094 0.000 1.221 58 Q HN 0.511 nan 8.270 nan 0.000 0.434 59 Y N 2.404 122.768 120.300 0.107 0.000 2.350 59 Y HA 0.336 4.501 4.550 -0.643 0.000 0.338 59 Y C -0.545 175.396 175.900 0.068 0.000 0.961 59 Y CA -0.963 57.200 58.100 0.104 0.000 1.100 59 Y CB 1.678 40.184 38.460 0.076 0.000 1.179 59 Y HN 0.617 nan 8.280 nan 0.000 0.454 60 D N 2.452 122.970 120.400 0.197 0.000 2.268 60 D HA 0.203 4.458 4.640 -0.642 0.000 0.249 60 D C -0.230 176.143 176.300 0.121 0.000 1.008 60 D CA -0.252 53.823 54.000 0.125 0.000 0.939 60 D CB 1.042 41.889 40.800 0.078 0.000 1.170 60 D HN 0.451 nan 8.370 nan 0.000 0.468 61 Q N 0.086 119.937 119.800 0.085 0.000 2.451 61 Q HA -0.178 3.777 4.340 -0.642 0.000 0.305 61 Q C -0.629 175.411 176.000 0.067 0.000 1.345 61 Q CA 0.642 56.485 55.803 0.066 0.000 0.854 61 Q CB -0.978 27.794 28.738 0.057 0.000 1.162 61 Q HN 0.393 nan 8.270 nan 0.000 0.440 62 I N 1.115 121.724 120.570 0.066 0.000 2.392 62 I HA 0.258 4.043 4.170 -0.642 0.000 0.295 62 I C 0.558 176.690 176.117 0.025 0.000 0.985 62 I CA -1.078 60.248 61.300 0.044 0.000 1.221 62 I CB 1.321 39.346 38.000 0.041 0.000 1.366 62 I HN 0.225 nan 8.210 nan 0.000 0.467 63 L N 8.553 129.785 121.223 0.016 0.000 2.305 63 L HA 0.569 4.524 4.340 -0.642 0.000 0.281 63 L C -0.575 176.297 176.870 0.003 0.000 1.085 63 L CA 0.225 55.072 54.840 0.012 0.000 0.813 63 L CB 0.770 42.836 42.059 0.011 0.000 1.157 63 L HN 0.543 nan 8.230 nan 0.000 0.436 64 I N 3.508 124.083 120.570 0.009 0.000 2.722 64 I HA 0.431 4.216 4.170 -0.642 0.000 0.295 64 I C -1.176 174.951 176.117 0.018 0.000 1.161 64 I CA -0.436 60.867 61.300 0.006 0.000 1.032 64 I CB 1.929 39.928 38.000 0.000 0.000 1.244 64 I HN 0.673 nan 8.210 nan 0.000 0.421 65 E N 7.254 127.465 120.200 0.018 0.000 2.133 65 E HA 0.473 4.438 4.350 -0.642 0.000 0.274 65 E C -1.189 175.437 176.600 0.043 0.000 0.930 65 E CA -0.599 55.822 56.400 0.034 0.000 0.770 65 E CB 1.915 31.630 29.700 0.025 0.000 1.104 65 E HN 0.470 nan 8.360 nan 0.000 0.403 66 I N 3.198 123.811 120.570 0.071 0.000 2.371 66 I HA 0.147 3.932 4.170 -0.642 0.000 0.282 66 I C -0.162 176.021 176.117 0.109 0.000 1.031 66 I CA -0.500 60.833 61.300 0.056 0.000 1.180 66 I CB 0.959 38.970 38.000 0.018 0.000 1.336 66 I HN 0.715 nan 8.210 nan 0.000 0.467 67 C N 5.073 124.429 119.300 0.094 0.000 4.454 67 C HA -0.150 3.925 4.460 -0.642 0.000 0.298 67 C C 1.599 176.744 174.990 0.257 0.000 1.384 67 C CA 0.492 59.590 59.018 0.134 0.000 2.002 67 C CB -2.429 25.357 27.740 0.077 0.000 1.249 67 C HN 1.288 nan 8.230 nan 0.000 0.783 68 G N -0.777 108.112 108.800 0.147 0.000 2.155 68 G HA2 -0.254 3.321 3.960 -0.642 0.000 0.257 68 G HA3 -0.254 3.321 3.960 -0.642 0.000 0.257 68 G C -0.313 174.583 174.900 -0.006 0.000 0.983 68 G CA 0.885 46.015 45.100 0.050 0.000 0.676 68 G HN 0.930 nan 8.290 nan 0.000 0.528 69 H N 0.085 119.155 119.070 0.001 0.000 2.463 69 H HA 0.627 4.798 4.556 -0.642 0.000 0.332 69 H C 0.438 175.767 175.328 0.001 0.000 1.127 69 H CA -0.291 55.758 56.048 0.001 0.000 1.238 69 H CB 1.047 30.810 29.762 0.002 0.000 1.478 69 H HN 0.233 nan 8.280 nan 0.000 0.499 70 K N 1.428 121.875 120.400 0.079 0.000 2.172 70 K HA 0.724 4.659 4.320 -0.642 0.000 0.276 70 K C -0.743 175.890 176.600 0.056 0.000 1.013 70 K CA -0.616 55.700 56.287 0.049 0.000 0.913 70 K CB 1.356 33.868 32.500 0.020 0.000 1.055 70 K HN 0.684 nan 8.250 nan 0.000 0.461 71 A N 3.373 126.218 122.820 0.042 0.000 2.486 71 A HA 0.705 4.640 4.320 -0.642 0.000 0.300 71 A C -1.200 176.400 177.584 0.027 0.000 1.048 71 A CA -0.768 51.290 52.037 0.035 0.000 0.696 71 A CB 0.831 19.852 19.000 0.035 0.000 1.278 71 A HN 0.679 nan 8.150 nan 0.000 0.405 72 I N 1.665 122.251 120.570 0.027 0.000 2.500 72 I HA 0.685 4.470 4.170 -0.642 0.000 0.286 72 I C 0.425 176.560 176.117 0.031 0.000 1.063 72 I CA -0.189 61.127 61.300 0.027 0.000 1.062 72 I CB 2.153 40.169 38.000 0.026 0.000 1.223 72 I HN 1.012 nan 8.210 nan 0.000 0.435 73 G N 3.271 112.092 108.800 0.036 0.000 2.428 73 G HA2 0.358 3.933 3.960 -0.642 0.000 0.305 73 G HA3 0.358 3.933 3.960 -0.642 0.000 0.305 73 G C -1.261 173.671 174.900 0.054 0.000 1.260 73 G CA -0.472 44.652 45.100 0.040 0.000 0.853 73 G HN 0.315 nan 8.290 nan 0.000 0.480 74 T N 0.084 114.671 114.554 0.055 0.000 2.897 74 T HA 0.554 4.519 4.350 -0.642 0.000 0.294 74 T C -0.460 174.283 174.700 0.070 0.000 1.004 74 T CA -0.015 62.130 62.100 0.074 0.000 1.106 74 T CB 1.514 70.423 68.868 0.068 0.000 0.949 74 T HN 0.572 nan 8.240 nan 0.000 0.520 75 V N 4.182 124.159 119.914 0.104 0.000 2.686 75 V HA 0.419 4.154 4.120 -0.642 0.000 0.306 75 V C -0.582 175.589 176.094 0.129 0.000 1.065 75 V CA -0.867 61.482 62.300 0.082 0.000 0.894 75 V CB 1.876 33.724 31.823 0.042 0.000 1.004 75 V HN 0.706 nan 8.190 nan 0.000 0.424 76 L N 5.278 126.549 121.223 0.080 0.000 2.282 76 L HA 0.640 4.595 4.340 -0.642 0.000 0.288 76 L C -0.507 176.391 176.870 0.046 0.000 1.033 76 L CA -0.727 54.160 54.840 0.078 0.000 0.807 76 L CB 1.726 43.816 42.059 0.052 0.000 1.209 76 L HN 0.309 nan 8.230 nan 0.000 0.423 77 V N 2.406 122.349 119.914 0.048 0.000 2.435 77 V HA 0.923 4.658 4.120 -0.642 0.000 0.290 77 V C 0.431 176.499 176.094 -0.043 0.000 1.030 77 V CA -0.142 62.149 62.300 -0.014 0.000 0.881 77 V CB 1.484 33.292 31.823 -0.024 0.000 0.983 77 V HN 0.988 nan 8.190 nan 0.000 0.445 78 G N 5.082 113.854 108.800 -0.046 0.000 2.349 78 G HA2 0.438 4.013 3.960 -0.642 0.000 0.294 78 G HA3 0.438 4.013 3.960 -0.642 0.000 0.294 78 G C -3.226 171.654 174.900 -0.034 0.000 1.380 78 G CA -0.683 44.390 45.100 -0.044 0.000 0.811 78 G HN 0.416 nan 8.290 nan 0.000 0.519 79 P HA 0.213 nan 4.420 nan 0.000 0.252 79 P C -0.141 177.148 177.300 -0.018 0.000 1.694 79 P CA 0.468 63.556 63.100 -0.020 0.000 1.163 79 P CB 0.190 31.882 31.700 -0.013 0.000 1.934 80 T N 2.992 117.533 114.554 -0.022 0.000 2.823 80 T HA 0.398 4.363 4.350 -0.642 0.000 0.279 80 T C -1.226 173.461 174.700 -0.021 0.000 0.998 80 T CA -2.310 59.777 62.100 -0.022 0.000 0.994 80 T CB 1.145 69.998 68.868 -0.024 0.000 0.960 80 T HN 0.075 nan 8.240 nan 0.000 0.448 81 P HA 0.041 nan 4.420 nan 0.000 0.222 81 P C 0.044 177.333 177.300 -0.018 0.000 1.147 81 P CA 0.637 63.726 63.100 -0.018 0.000 0.790 81 P CB -0.033 31.657 31.700 -0.017 0.000 0.780 82 V N -3.399 116.503 119.914 -0.020 0.000 3.114 82 V HA 0.466 4.201 4.120 -0.642 0.000 0.308 82 V C -0.581 175.500 176.094 -0.022 0.000 1.168 82 V CA -1.408 60.881 62.300 -0.020 0.000 1.015 82 V CB 1.668 33.479 31.823 -0.019 0.000 1.050 82 V HN -0.200 nan 8.190 nan 0.000 0.433 83 N N 2.991 121.678 118.700 -0.021 0.000 2.497 83 N HA 0.516 4.870 4.740 -0.642 0.000 0.271 83 N C -0.559 174.939 175.510 -0.021 0.000 1.142 83 N CA -0.106 52.930 53.050 -0.023 0.000 0.965 83 N CB 1.749 40.222 38.487 -0.023 0.000 1.077 83 N HN 0.986 nan 8.380 nan 0.000 0.462 84 I N 0.742 121.299 120.570 -0.020 0.000 2.465 84 I HA 0.420 4.205 4.170 -0.642 0.000 0.291 84 I C -1.109 174.998 176.117 -0.017 0.000 1.014 84 I CA -0.764 60.524 61.300 -0.020 0.000 1.093 84 I CB 1.468 39.455 38.000 -0.022 0.000 1.267 84 I HN 0.126 nan 8.210 nan 0.000 0.431 85 I N 6.565 127.125 120.570 -0.017 0.000 2.304 85 I HA 0.439 4.224 4.170 -0.642 0.000 0.291 85 I C 0.999 177.107 176.117 -0.014 0.000 1.018 85 I CA -0.005 61.286 61.300 -0.014 0.000 1.260 85 I CB 0.671 38.662 38.000 -0.015 0.000 1.390 85 I HN 0.805 nan 8.210 nan 0.000 0.475 86 G N 5.819 114.613 108.800 -0.010 0.000 2.535 86 G HA2 0.366 3.941 3.960 -0.642 0.000 0.303 86 G HA3 0.366 3.941 3.960 -0.642 0.000 0.303 86 G C 0.873 175.769 174.900 -0.006 0.000 1.237 86 G CA -0.528 44.567 45.100 -0.009 0.000 0.986 86 G HN 0.581 nan 8.290 nan 0.000 0.494 87 R N 0.101 120.598 120.500 -0.005 0.000 2.152 87 R HA -0.124 3.830 4.340 -0.642 0.000 0.232 87 R C 2.339 178.640 176.300 0.002 0.000 1.117 87 R CA 1.348 57.446 56.100 -0.003 0.000 0.981 87 R CB -0.139 30.160 30.300 -0.002 0.000 0.870 87 R HN 0.710 nan 8.270 nan 0.000 0.451 88 N N 0.796 119.500 118.700 0.006 0.000 2.223 88 N HA -0.172 4.183 4.740 -0.642 0.000 0.185 88 N C 1.371 176.888 175.510 0.011 0.000 1.016 88 N CA 1.353 54.410 53.050 0.011 0.000 0.863 88 N CB -0.081 38.416 38.487 0.017 0.000 0.983 88 N HN 0.143 nan 8.380 nan 0.000 0.429 89 L N 0.381 121.609 121.223 0.008 0.000 2.357 89 L HA 0.302 4.256 4.340 -0.642 0.000 0.211 89 L C 2.443 179.314 176.870 0.002 0.000 1.075 89 L CA 0.363 55.208 54.840 0.008 0.000 0.830 89 L CB -0.878 41.186 42.059 0.008 0.000 0.996 89 L HN 0.042 nan 8.230 nan 0.000 0.467 90 L N -0.458 120.761 121.223 -0.006 0.000 2.131 90 L HA -0.183 3.772 4.340 -0.642 0.000 0.210 90 L C 2.454 179.318 176.870 -0.010 0.000 1.092 90 L CA 1.695 56.526 54.840 -0.015 0.000 0.759 90 L CB -1.041 41.007 42.059 -0.019 0.000 0.903 90 L HN 0.409 nan 8.230 nan 0.000 0.435 91 T N -3.679 110.874 114.554 -0.002 0.000 2.904 91 T HA -0.162 3.803 4.350 -0.642 0.000 0.267 91 T C 1.779 176.483 174.700 0.007 0.000 1.059 91 T CA 0.715 62.816 62.100 0.002 0.000 1.137 91 T CB -0.196 68.675 68.868 0.005 0.000 0.879 91 T HN 0.360 nan 8.240 nan 0.000 0.467 92 Q N 1.044 120.851 119.800 0.012 0.000 2.084 92 Q HA 0.020 3.975 4.340 -0.642 0.000 0.202 92 Q C 2.405 178.423 176.000 0.030 0.000 0.978 92 Q CA 1.646 57.462 55.803 0.021 0.000 0.844 92 Q CB -0.460 28.293 28.738 0.025 0.000 0.898 92 Q HN 0.848 nan 8.270 nan 0.000 0.426 93 I N -3.240 117.341 120.570 0.019 0.000 3.684 93 I HA 0.300 4.085 4.170 -0.642 0.000 0.304 93 I C 0.781 176.897 176.117 -0.002 0.000 1.278 93 I CA 0.599 61.911 61.300 0.021 0.000 1.272 93 I CB -0.196 37.791 38.000 -0.022 0.000 1.029 93 I HN 0.178 nan 8.210 nan 0.000 0.458 94 G N 1.418 110.218 108.800 0.001 0.000 2.198 94 G HA2 -0.310 3.265 3.960 -0.642 0.000 0.257 94 G HA3 -0.310 3.265 3.960 -0.642 0.000 0.257 94 G C 0.226 175.112 174.900 -0.023 0.000 1.042 94 G CA 0.133 45.232 45.100 -0.003 0.000 0.791 94 G HN 0.599 nan 8.290 nan 0.000 0.502 95 C N 1.573 120.852 119.300 -0.035 0.000 2.593 95 C HA 0.799 4.873 4.460 -0.642 0.000 0.409 95 C C 1.208 176.186 174.990 -0.020 0.000 1.304 95 C CA 0.818 59.813 59.018 -0.039 0.000 2.007 95 C CB -0.237 27.475 27.740 -0.046 0.000 2.614 95 C HN 1.033 nan 8.230 nan 0.000 0.585 96 T N 4.209 118.754 114.554 -0.015 0.000 2.883 96 T HA 0.600 4.565 4.350 -0.642 0.000 0.296 96 T C -0.903 173.801 174.700 0.008 0.000 1.117 96 T CA -0.810 61.287 62.100 -0.004 0.000 1.006 96 T CB 1.008 69.872 68.868 -0.007 0.000 1.191 96 T HN 0.578 nan 8.240 nan 0.000 0.508 97 L N 1.907 123.145 121.223 0.026 0.000 2.295 97 L HA 0.550 4.505 4.340 -0.642 0.000 0.285 97 L C -0.103 176.813 176.870 0.078 0.000 1.035 97 L CA -0.810 54.069 54.840 0.065 0.000 0.806 97 L CB 1.055 43.172 42.059 0.096 0.000 1.214 97 L HN 0.654 nan 8.230 nan 0.000 0.426 98 N N 3.483 122.247 118.700 0.106 0.000 2.225 98 N HA 0.672 5.027 4.740 -0.642 0.000 0.298 98 N C -1.188 174.429 175.510 0.179 0.000 1.076 98 N CA -0.303 52.777 53.050 0.051 0.000 0.792 98 N CB 2.881 41.375 38.487 0.011 0.000 1.498 98 N HN 0.361 nan 8.380 nan 0.000 0.474 99 F N 0.000 119.940 119.950 -0.016 0.000 2.286 99 F HA 0.000 4.141 4.527 -0.643 0.000 0.279 99 F CA 0.000 57.991 58.000 -0.015 0.000 1.383 99 F CB 0.000 38.986 39.000 -0.024 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574