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 1wbk_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 0.000 177.309 177.300 0.016 0.000 1.155 1 P CA 0.000 63.117 63.100 0.028 0.000 0.800 1 P CB 0.000 31.719 31.700 0.031 0.000 0.726 2 Q N 0.841 120.655 119.800 0.023 0.000 2.333 2 Q HA 0.644 4.992 4.340 0.015 0.000 0.268 2 Q C -1.093 174.926 176.000 0.032 0.000 1.007 2 Q CA -0.670 55.148 55.803 0.026 0.000 0.810 2 Q CB 1.118 29.877 28.738 0.034 0.000 1.264 2 Q HN 0.393 nan 8.270 nan 0.000 0.452 3 I N 3.818 124.403 120.570 0.025 0.000 2.362 3 I HA 0.271 4.450 4.170 0.015 0.000 0.289 3 I C 0.508 176.644 176.117 0.031 0.000 0.994 3 I CA -0.688 60.630 61.300 0.029 0.000 1.158 3 I CB 1.816 39.823 38.000 0.011 0.000 1.315 3 I HN 0.657 nan 8.210 nan 0.000 0.451 4 T N 3.570 118.163 114.554 0.065 0.000 2.816 4 T HA 0.493 4.851 4.350 0.015 0.000 0.282 4 T C 0.427 175.108 174.700 -0.031 0.000 0.993 4 T CA -0.632 61.502 62.100 0.057 0.000 0.994 4 T CB 1.349 70.375 68.868 0.265 0.000 1.025 4 T HN 0.477 nan 8.240 nan 0.000 0.529 5 L N -0.161 120.923 121.223 -0.232 0.000 2.965 5 L HA 0.333 4.681 4.340 0.015 0.000 0.254 5 L C 0.943 177.632 176.870 -0.301 0.000 1.220 5 L CA -0.578 54.113 54.840 -0.247 0.000 1.023 5 L CB -0.281 41.618 42.059 -0.268 0.000 1.355 5 L HN 0.755 nan 8.230 nan 0.000 0.545 6 W N 1.124 122.420 121.300 -0.007 0.000 2.425 6 W HA -0.059 4.610 4.660 0.015 0.000 0.277 6 W C 1.359 177.873 176.519 -0.008 0.000 1.231 6 W CA 0.222 57.562 57.345 -0.008 0.000 1.248 6 W CB 0.067 29.524 29.460 -0.006 0.000 1.117 6 W HN 0.288 nan 8.180 nan 0.000 0.568 7 Q N -0.546 119.344 119.800 0.149 0.000 2.528 7 Q HA 0.509 4.858 4.340 0.015 0.000 0.289 7 Q C -0.414 175.605 176.000 0.032 0.000 1.091 7 Q CA -1.213 54.642 55.803 0.086 0.000 0.797 7 Q CB 1.076 29.869 28.738 0.091 0.000 1.466 7 Q HN -0.083 nan 8.270 nan 0.000 0.436 8 R N 1.439 121.949 120.500 0.018 0.000 2.585 8 R HA 0.104 4.453 4.340 0.015 0.000 0.275 8 R C -1.860 174.442 176.300 0.002 0.000 1.018 8 R CA -0.986 55.114 56.100 -0.000 0.000 1.072 8 R CB 0.040 30.339 30.300 -0.002 0.000 0.953 8 R HN 0.452 nan 8.270 nan 0.000 0.419 9 P HA 0.045 nan 4.420 nan 0.000 0.237 9 P C -0.749 176.548 177.300 -0.005 0.000 1.788 9 P CA 0.245 63.341 63.100 -0.006 0.000 1.061 9 P CB 0.060 31.749 31.700 -0.018 0.000 1.967 10 L N 2.797 124.021 121.223 0.002 0.000 2.292 10 L HA 0.449 4.798 4.340 0.015 0.000 0.284 10 L C 0.910 177.782 176.870 0.003 0.000 1.065 10 L CA -0.742 54.099 54.840 0.001 0.000 0.806 10 L CB 1.520 43.581 42.059 0.003 0.000 1.175 10 L HN 0.104 nan 8.230 nan 0.000 0.431 11 V N -0.628 119.287 119.914 0.001 0.000 3.141 11 V HA 0.637 4.766 4.120 0.015 0.000 0.312 11 V C -0.129 175.968 176.094 0.005 0.000 1.157 11 V CA -0.660 61.643 62.300 0.005 0.000 1.041 11 V CB 1.949 33.774 31.823 0.003 0.000 1.071 11 V HN 0.618 nan 8.190 nan 0.000 0.441 12 T N 3.577 118.137 114.554 0.010 0.000 2.845 12 T HA 0.730 5.089 4.350 0.015 0.000 0.288 12 T C -0.075 174.632 174.700 0.011 0.000 0.980 12 T CA 0.012 62.117 62.100 0.008 0.000 1.071 12 T CB 0.717 69.591 68.868 0.010 0.000 0.941 12 T HN 0.949 nan 8.240 nan 0.000 0.487 13 I N -0.493 120.080 120.570 0.006 0.000 2.892 13 I HA 0.755 4.934 4.170 0.015 0.000 0.306 13 I C -0.771 175.348 176.117 0.003 0.000 1.078 13 I CA -1.263 60.041 61.300 0.007 0.000 1.032 13 I CB 2.322 40.323 38.000 0.002 0.000 1.229 13 I HN 0.362 nan 8.210 nan 0.000 0.435 14 K N 5.123 125.525 120.400 0.004 0.000 2.413 14 K HA 0.713 5.042 4.320 0.015 0.000 0.257 14 K C -1.823 174.774 176.600 -0.006 0.000 0.946 14 K CA -0.693 55.593 56.287 -0.001 0.000 0.823 14 K CB 2.203 34.705 32.500 0.002 0.000 1.109 14 K HN 0.828 nan 8.250 nan 0.000 0.427 15 I N 2.457 123.018 120.570 -0.015 0.000 2.644 15 I HA 0.339 4.518 4.170 0.015 0.000 0.291 15 I C 0.207 176.306 176.117 -0.030 0.000 1.180 15 I CA 0.038 61.324 61.300 -0.023 0.000 1.040 15 I CB 1.822 39.803 38.000 -0.032 0.000 1.255 15 I HN 0.865 nan 8.210 nan 0.000 0.422 16 G N 4.696 113.477 108.800 -0.031 0.000 2.305 16 G HA2 -0.126 3.843 3.960 0.015 0.000 0.287 16 G HA3 -0.126 3.843 3.960 0.015 0.000 0.287 16 G C 1.044 175.930 174.900 -0.023 0.000 1.036 16 G CA 0.536 45.617 45.100 -0.033 0.000 0.887 16 G HN 2.137 nan 8.290 nan 0.000 0.505 17 G N -2.048 106.742 108.800 -0.017 0.000 2.168 17 G HA2 -0.269 3.700 3.960 0.015 0.000 0.263 17 G HA3 -0.269 3.700 3.960 0.015 0.000 0.263 17 G C 0.239 175.131 174.900 -0.013 0.000 0.977 17 G CA 1.288 46.381 45.100 -0.012 0.000 0.659 17 G HN 1.194 nan 8.290 nan 0.000 0.533 18 Q N -0.738 119.052 119.800 -0.016 0.000 2.342 18 Q HA 0.711 5.059 4.340 0.015 0.000 0.267 18 Q C 0.035 176.027 176.000 -0.013 0.000 1.038 18 Q CA -0.841 54.953 55.803 -0.015 0.000 0.832 18 Q CB 1.970 30.695 28.738 -0.021 0.000 1.323 18 Q HN 0.303 nan 8.270 nan 0.000 0.448 19 L N 2.204 123.422 121.223 -0.010 0.000 2.312 19 L HA 0.512 4.861 4.340 0.015 0.000 0.281 19 L C -0.237 176.628 176.870 -0.009 0.000 1.070 19 L CA -0.196 54.640 54.840 -0.007 0.000 0.805 19 L CB 0.759 42.816 42.059 -0.003 0.000 1.174 19 L HN 0.457 nan 8.230 nan 0.000 0.434 20 K N 2.169 122.564 120.400 -0.008 0.000 2.509 20 K HA 0.469 4.798 4.320 0.015 0.000 0.266 20 K C -1.296 175.300 176.600 -0.006 0.000 0.987 20 K CA -0.931 55.351 56.287 -0.010 0.000 0.868 20 K CB 2.571 35.062 32.500 -0.015 0.000 1.421 20 K HN 0.436 nan 8.250 nan 0.000 0.444 21 E N 0.665 120.861 120.200 -0.007 0.000 2.204 21 E HA 0.600 4.959 4.350 0.015 0.000 0.276 21 E C -1.158 175.438 176.600 -0.007 0.000 0.974 21 E CA -0.708 55.689 56.400 -0.005 0.000 0.815 21 E CB 1.944 31.642 29.700 -0.003 0.000 1.119 21 E HN 0.582 nan 8.360 nan 0.000 0.393 22 A N 2.572 125.389 122.820 -0.006 0.000 2.556 22 A HA 0.557 4.886 4.320 0.015 0.000 0.294 22 A C -1.671 175.907 177.584 -0.009 0.000 1.091 22 A CA -0.695 51.337 52.037 -0.009 0.000 0.704 22 A CB 1.261 20.255 19.000 -0.009 0.000 1.300 22 A HN 0.462 nan 8.150 nan 0.000 0.406 23 L N 1.068 122.284 121.223 -0.012 0.000 2.295 23 L HA 0.567 4.915 4.340 0.015 0.000 0.285 23 L C -0.753 176.107 176.870 -0.017 0.000 1.035 23 L CA -0.330 54.502 54.840 -0.014 0.000 0.806 23 L CB 1.048 43.097 42.059 -0.016 0.000 1.214 23 L HN 0.599 nan 8.230 nan 0.000 0.426 24 L N 4.771 125.983 121.223 -0.018 0.000 2.342 24 L HA 0.269 4.618 4.340 0.015 0.000 0.285 24 L C -0.555 176.301 176.870 -0.024 0.000 1.095 24 L CA -0.082 54.745 54.840 -0.022 0.000 0.843 24 L CB 0.308 42.352 42.059 -0.025 0.000 1.201 24 L HN 0.573 nan 8.230 nan 0.000 0.445 25 D N 1.959 122.346 120.400 -0.023 0.000 2.464 25 D HA 0.098 4.747 4.640 0.015 0.000 0.243 25 D C 1.250 177.536 176.300 -0.023 0.000 1.104 25 D CA -0.399 53.585 54.000 -0.025 0.000 0.883 25 D CB 1.439 42.224 40.800 -0.025 0.000 1.050 25 D HN 0.566 nan 8.370 nan 0.000 0.524 26 T N -0.175 114.364 114.554 -0.024 0.000 3.007 26 T HA -0.018 4.341 4.350 0.015 0.000 0.270 26 T C 1.727 176.415 174.700 -0.020 0.000 1.107 26 T CA 0.794 62.883 62.100 -0.019 0.000 1.118 26 T CB 0.003 68.862 68.868 -0.015 0.000 0.889 26 T HN 0.302 nan 8.240 nan 0.000 0.506 27 G N 0.687 109.471 108.800 -0.026 0.000 2.813 27 G HA2 0.473 4.441 3.960 0.015 0.000 0.209 27 G HA3 0.473 4.441 3.960 0.015 0.000 0.209 27 G C 0.489 175.371 174.900 -0.030 0.000 1.150 27 G CA 0.055 45.137 45.100 -0.029 0.000 0.785 27 G HN 0.830 nan 8.290 nan 0.000 0.535 28 A N 0.480 123.285 122.820 -0.026 0.000 2.276 28 A HA 0.521 4.850 4.320 0.015 0.000 0.316 28 A C 0.708 178.283 177.584 -0.016 0.000 1.229 28 A CA -0.491 51.532 52.037 -0.025 0.000 0.851 28 A CB 0.810 19.797 19.000 -0.023 0.000 1.165 28 A HN 0.077 nan 8.150 nan 0.000 0.513 29 D N 0.984 121.375 120.400 -0.014 0.000 2.183 29 D HA -0.032 4.617 4.640 0.015 0.000 0.203 29 D C -0.058 176.243 176.300 0.002 0.000 0.969 29 D CA 1.372 55.370 54.000 -0.004 0.000 0.842 29 D CB 0.309 41.108 40.800 -0.001 0.000 0.957 29 D HN 0.625 nan 8.370 nan 0.000 0.484 30 D N -0.379 120.022 120.400 0.002 0.000 2.497 30 D HA 0.261 4.910 4.640 0.015 0.000 0.243 30 D C -0.359 175.945 176.300 0.007 0.000 1.039 30 D CA -0.360 53.646 54.000 0.011 0.000 1.052 30 D CB 1.536 42.348 40.800 0.020 0.000 1.344 30 D HN -0.285 nan 8.370 nan 0.000 0.553 31 T N 0.542 115.105 114.554 0.014 0.000 2.767 31 T HA 0.481 4.839 4.350 0.015 0.000 0.288 31 T C -0.220 174.489 174.700 0.015 0.000 0.963 31 T CA -0.464 61.643 62.100 0.011 0.000 1.019 31 T CB 0.940 69.817 68.868 0.014 0.000 0.923 31 T HN 0.042 nan 8.240 nan 0.000 0.468 32 V N 5.271 125.188 119.914 0.005 0.000 2.577 32 V HA 0.535 4.663 4.120 0.015 0.000 0.303 32 V C -0.431 175.660 176.094 -0.006 0.000 1.042 32 V CA -0.873 61.429 62.300 0.004 0.000 0.872 32 V CB 1.672 33.494 31.823 -0.001 0.000 0.998 32 V HN 0.724 nan 8.190 nan 0.000 0.423 33 L N 2.635 123.852 121.223 -0.009 0.000 2.319 33 L HA 0.619 4.967 4.340 0.015 0.000 0.267 33 L C 0.323 177.177 176.870 -0.028 0.000 1.011 33 L CA -0.844 53.983 54.840 -0.022 0.000 0.818 33 L CB 2.086 44.126 42.059 -0.032 0.000 1.316 33 L HN 0.581 nan 8.230 nan 0.000 0.432 34 E N 0.408 120.589 120.200 -0.030 0.000 2.422 34 E HA -0.002 4.357 4.350 0.015 0.000 0.260 34 E C -0.451 176.123 176.600 -0.043 0.000 1.108 34 E CA -0.326 56.055 56.400 -0.032 0.000 0.943 34 E CB 0.469 30.152 29.700 -0.028 0.000 0.961 34 E HN 0.330 nan 8.360 nan 0.000 0.443 35 E N 2.197 122.370 120.200 -0.044 0.000 2.765 35 E HA -0.082 4.277 4.350 0.015 0.000 0.256 35 E C -0.671 175.893 176.600 -0.059 0.000 0.935 35 E CA 0.999 57.366 56.400 -0.055 0.000 0.954 35 E CB -0.036 29.636 29.700 -0.047 0.000 0.908 35 E HN 0.446 nan 8.360 nan 0.000 0.500 36 M N 1.198 120.750 119.600 -0.079 0.000 2.949 36 M HA 0.396 4.885 4.480 0.015 0.000 0.270 36 M C -1.090 175.139 176.300 -0.117 0.000 1.221 36 M CA -0.957 54.291 55.300 -0.087 0.000 0.818 36 M CB 1.566 34.110 32.600 -0.093 0.000 1.635 36 M HN 0.185 nan 8.290 nan 0.000 0.492 37 S N 0.928 116.561 115.700 -0.111 0.000 2.462 37 S HA 0.827 5.306 4.470 0.015 0.000 0.294 37 S C -1.144 173.342 174.600 -0.190 0.000 1.144 37 S CA -0.637 57.492 58.200 -0.119 0.000 1.088 37 S CB 0.444 63.610 63.200 -0.058 0.000 1.009 37 S HN 0.599 nan 8.310 nan 0.000 0.484 38 L N 5.301 126.342 121.223 -0.304 0.000 2.371 38 L HA 0.642 4.990 4.340 0.015 0.000 0.262 38 L C -1.986 174.789 176.870 -0.158 0.000 1.006 38 L CA -2.143 52.465 54.840 -0.388 0.000 0.818 38 L CB 2.332 43.838 42.059 -0.922 0.000 1.354 38 L HN 0.545 nan 8.230 nan 0.000 0.415 39 P HA 0.412 nan 4.420 nan 0.000 0.276 39 P C -0.040 177.385 177.300 0.208 0.000 1.244 39 P CA 0.216 63.364 63.100 0.079 0.000 0.801 39 P CB 1.354 33.080 31.700 0.044 0.000 1.006 40 G N 1.119 110.035 108.800 0.194 0.000 2.698 40 G HA2 -0.151 3.818 3.960 0.015 0.000 0.225 40 G HA3 -0.151 3.818 3.960 0.015 0.000 0.225 40 G C -0.755 174.292 174.900 0.244 0.000 1.345 40 G CA -0.743 44.477 45.100 0.199 0.000 0.871 40 G HN 0.751 nan 8.290 nan 0.000 0.540 41 R N -0.310 120.269 120.500 0.132 0.000 2.532 41 R HA 0.635 4.984 4.340 0.015 0.000 0.272 41 R C 0.367 176.647 176.300 -0.033 0.000 1.032 41 R CA -0.134 55.984 56.100 0.030 0.000 1.089 41 R CB 1.006 31.261 30.300 -0.075 0.000 1.098 41 R HN 0.737 nan 8.270 nan 0.000 0.526 42 W N 0.451 121.572 121.300 -0.298 0.000 2.820 42 W HA 0.586 5.250 4.660 0.006 0.000 0.350 42 W C -1.171 175.189 176.519 -0.264 0.000 1.116 42 W CA -1.034 56.002 57.345 -0.514 0.000 1.146 42 W CB 0.648 29.560 29.460 -0.913 0.000 1.433 42 W HN 0.288 nan 8.180 nan 0.000 0.561 43 K N 1.938 122.349 120.400 0.019 0.000 2.267 43 K HA 0.480 4.809 4.320 0.015 0.000 0.246 43 K C -2.420 174.307 176.600 0.213 0.000 0.954 43 K CA -1.722 54.545 56.287 -0.034 0.000 0.824 43 K CB 2.628 35.113 32.500 -0.025 0.000 1.167 43 K HN 0.096 nan 8.250 nan 0.000 0.431 44 P HA 0.230 nan 4.420 nan 0.000 0.282 44 P C -1.413 175.971 177.300 0.141 0.000 1.249 44 P CA -0.360 62.884 63.100 0.241 0.000 0.806 44 P CB 1.230 33.020 31.700 0.150 0.000 0.984 45 K N 1.983 122.466 120.400 0.139 0.000 2.562 45 K HA 0.493 4.822 4.320 0.015 0.000 0.267 45 K C -1.273 175.391 176.600 0.105 0.000 0.938 45 K CA -0.650 55.698 56.287 0.101 0.000 0.840 45 K CB 1.722 34.275 32.500 0.089 0.000 1.390 45 K HN 0.373 nan 8.250 nan 0.000 0.428 46 M N 5.425 125.095 119.600 0.118 0.000 2.311 46 M HA 0.457 4.945 4.480 0.015 0.000 0.325 46 M C -0.523 175.910 176.300 0.220 0.000 1.061 46 M CA -0.840 54.565 55.300 0.174 0.000 0.957 46 M CB 1.321 34.023 32.600 0.170 0.000 1.646 46 M HN 0.592 nan 8.290 nan 0.000 0.434 47 I N -0.349 120.336 120.570 0.191 0.000 2.608 47 I HA 0.903 5.082 4.170 0.015 0.000 0.295 47 I C -0.065 175.965 176.117 -0.145 0.000 1.049 47 I CA -0.847 60.493 61.300 0.067 0.000 1.063 47 I CB 2.156 40.160 38.000 0.007 0.000 1.248 47 I HN 0.661 nan 8.210 nan 0.000 0.424 48 G N 3.102 111.590 108.800 -0.519 0.000 2.372 48 G HA2 0.668 4.637 3.960 0.015 0.000 0.323 48 G HA3 0.668 4.637 3.960 0.015 0.000 0.323 48 G C -0.331 174.236 174.900 -0.555 0.000 1.152 48 G CA -0.543 43.837 45.100 -1.200 0.000 0.906 48 G HN 1.033 nan 8.290 nan 0.000 0.460 49 G N 0.602 109.154 108.800 -0.412 0.000 2.971 49 G HA2 0.414 4.382 3.960 0.015 0.000 0.235 49 G HA3 0.414 4.382 3.960 0.015 0.000 0.235 49 G C 0.939 175.730 174.900 -0.183 0.000 1.351 49 G CA -0.647 44.319 45.100 -0.223 0.000 1.039 49 G HN 0.620 nan 8.290 nan 0.000 0.563 50 I N -0.177 120.326 120.570 -0.112 0.000 2.493 50 I HA 0.019 4.197 4.170 0.015 0.000 0.254 50 I C 2.086 178.167 176.117 -0.061 0.000 1.160 50 I CA 1.527 62.780 61.300 -0.078 0.000 1.445 50 I CB 0.079 38.046 38.000 -0.055 0.000 1.086 50 I HN 0.464 nan 8.210 nan 0.000 0.433 51 G N 0.024 108.788 108.800 -0.060 0.000 3.233 51 G HA2 0.490 4.459 3.960 0.015 0.000 0.234 51 G HA3 0.490 4.459 3.960 0.015 0.000 0.234 51 G C 0.483 175.375 174.900 -0.014 0.000 1.137 51 G CA 0.430 45.513 45.100 -0.029 0.000 0.763 51 G HN 0.676 nan 8.290 nan 0.000 0.549 52 G N -0.734 108.034 108.800 -0.053 0.000 2.298 52 G HA2 0.175 4.143 3.960 0.015 0.000 0.309 52 G HA3 0.175 4.143 3.960 0.015 0.000 0.309 52 G C -1.161 173.684 174.900 -0.092 0.000 1.279 52 G CA -1.102 44.012 45.100 0.024 0.000 1.042 52 G HN 0.154 nan 8.290 nan 0.000 0.480 53 F N 0.645 120.596 119.950 0.002 0.000 2.483 53 F HA 0.853 5.387 4.527 0.012 0.000 0.329 53 F C 0.995 176.797 175.800 0.004 0.000 1.064 53 F CA -0.441 57.561 58.000 0.004 0.000 0.986 53 F CB 1.845 40.849 39.000 0.006 0.000 1.218 53 F HN 0.650 nan 8.300 nan 0.000 0.484 54 I N -1.347 119.332 120.570 0.182 0.000 2.894 54 I HA 0.553 4.732 4.170 0.015 0.000 0.302 54 I C -1.447 174.732 176.117 0.104 0.000 1.188 54 I CA -1.148 60.215 61.300 0.104 0.000 1.014 54 I CB 2.455 40.481 38.000 0.043 0.000 1.242 54 I HN 0.367 nan 8.210 nan 0.000 0.430 55 K N 3.749 124.192 120.400 0.072 0.000 2.172 55 K HA 0.680 5.009 4.320 0.015 0.000 0.276 55 K C -0.630 175.987 176.600 0.027 0.000 1.013 55 K CA -0.685 55.641 56.287 0.065 0.000 0.913 55 K CB 2.258 34.795 32.500 0.061 0.000 1.055 55 K HN 0.606 nan 8.250 nan 0.000 0.461 56 V N -0.344 119.588 119.914 0.030 0.000 3.102 56 V HA 0.573 4.701 4.120 0.015 0.000 0.312 56 V C -0.754 175.317 176.094 -0.038 0.000 1.135 56 V CA -1.369 60.922 62.300 -0.016 0.000 1.022 56 V CB 1.934 33.765 31.823 0.012 0.000 1.056 56 V HN 0.679 nan 8.190 nan 0.000 0.436 57 R N 1.526 121.942 120.500 -0.141 0.000 2.294 57 R HA 0.494 4.842 4.340 0.015 0.000 0.319 57 R C -0.692 175.600 176.300 -0.014 0.000 0.984 57 R CA -0.441 55.520 56.100 -0.232 0.000 0.861 57 R CB 1.814 31.644 30.300 -0.782 0.000 1.104 57 R HN 0.895 nan 8.270 nan 0.000 0.451 58 Q N 3.308 123.140 119.800 0.054 0.000 2.303 58 Q HA 0.229 4.577 4.340 0.015 0.000 0.257 58 Q C -1.483 174.483 176.000 -0.057 0.000 0.941 58 Q CA -0.468 55.370 55.803 0.058 0.000 0.931 58 Q CB 0.778 29.562 28.738 0.078 0.000 1.215 58 Q HN 0.497 nan 8.270 nan 0.000 0.437 59 Y N 2.155 122.521 120.300 0.110 0.000 2.377 59 Y HA 0.355 4.912 4.550 0.012 0.000 0.339 59 Y C -0.182 175.760 175.900 0.069 0.000 1.011 59 Y CA -0.775 57.387 58.100 0.104 0.000 1.093 59 Y CB 1.621 40.127 38.460 0.077 0.000 1.201 59 Y HN 0.585 nan 8.280 nan 0.000 0.455 60 D N 1.622 122.134 120.400 0.187 0.000 2.326 60 D HA 0.188 4.836 4.640 0.015 0.000 0.248 60 D C -0.399 175.967 176.300 0.109 0.000 1.001 60 D CA -0.490 53.582 54.000 0.120 0.000 0.961 60 D CB 1.429 42.275 40.800 0.076 0.000 1.183 60 D HN 0.582 nan 8.370 nan 0.000 0.502 61 Q N -0.078 119.768 119.800 0.077 0.000 2.451 61 Q HA -0.170 4.179 4.340 0.015 0.000 0.305 61 Q C -0.624 175.412 176.000 0.060 0.000 1.345 61 Q CA 0.352 56.191 55.803 0.060 0.000 0.854 61 Q CB -0.642 28.127 28.738 0.052 0.000 1.162 61 Q HN 0.350 nan 8.270 nan 0.000 0.440 62 I N 1.177 121.784 120.570 0.061 0.000 2.396 62 I HA 0.197 4.376 4.170 0.015 0.000 0.292 62 I C 0.400 176.533 176.117 0.026 0.000 0.999 62 I CA -0.711 60.614 61.300 0.042 0.000 1.310 62 I CB 1.030 39.052 38.000 0.037 0.000 1.404 62 I HN 0.176 nan 8.210 nan 0.000 0.496 63 L N 8.295 129.528 121.223 0.016 0.000 2.319 63 L HA 0.521 4.870 4.340 0.015 0.000 0.280 63 L C -0.516 176.358 176.870 0.007 0.000 1.099 63 L CA 0.336 55.184 54.840 0.013 0.000 0.828 63 L CB 0.567 42.632 42.059 0.010 0.000 1.150 63 L HN 0.550 nan 8.230 nan 0.000 0.442 64 I N 4.054 124.631 120.570 0.013 0.000 2.692 64 I HA 0.388 4.567 4.170 0.015 0.000 0.293 64 I C -1.326 174.803 176.117 0.021 0.000 1.200 64 I CA -0.484 60.823 61.300 0.010 0.000 1.036 64 I CB 1.847 39.851 38.000 0.008 0.000 1.258 64 I HN 0.750 nan 8.210 nan 0.000 0.421 65 E N 7.818 128.030 120.200 0.020 0.000 2.151 65 E HA 0.514 4.873 4.350 0.015 0.000 0.275 65 E C -1.475 175.149 176.600 0.041 0.000 0.936 65 E CA -0.681 55.740 56.400 0.035 0.000 0.777 65 E CB 1.388 31.103 29.700 0.025 0.000 1.108 65 E HN 0.551 nan 8.360 nan 0.000 0.401 66 I N 4.463 125.072 120.570 0.065 0.000 2.382 66 I HA 0.187 4.366 4.170 0.015 0.000 0.285 66 I C -0.138 176.038 176.117 0.098 0.000 1.007 66 I CA -0.840 60.491 61.300 0.053 0.000 1.142 66 I CB 1.247 39.260 38.000 0.022 0.000 1.289 66 I HN 0.723 nan 8.210 nan 0.000 0.453 67 C N 5.415 124.764 119.300 0.082 0.000 4.235 67 C HA -0.167 4.302 4.460 0.015 0.000 0.301 67 C C 1.680 176.795 174.990 0.207 0.000 1.409 67 C CA 0.811 59.900 59.018 0.118 0.000 2.024 67 C CB -2.415 25.382 27.740 0.094 0.000 1.286 67 C HN 1.304 nan 8.230 nan 0.000 0.746 68 G N -1.322 107.551 108.800 0.121 0.000 2.253 68 G HA2 -0.258 3.711 3.960 0.015 0.000 0.251 68 G HA3 -0.258 3.711 3.960 0.015 0.000 0.251 68 G C -0.259 174.638 174.900 -0.006 0.000 0.998 68 G CA 0.634 45.761 45.100 0.045 0.000 0.621 68 G HN 0.856 nan 8.290 nan 0.000 0.524 69 H N 1.579 120.650 119.070 0.002 0.000 2.668 69 H HA 0.554 5.118 4.556 0.014 0.000 0.303 69 H C 0.554 175.883 175.328 0.003 0.000 1.074 69 H CA 0.024 56.074 56.048 0.003 0.000 1.406 69 H CB 0.815 30.579 29.762 0.003 0.000 1.442 69 H HN 0.246 nan 8.280 nan 0.000 0.482 70 K N 2.260 122.705 120.400 0.074 0.000 2.276 70 K HA 0.623 4.952 4.320 0.015 0.000 0.283 70 K C -0.379 176.255 176.600 0.057 0.000 1.044 70 K CA -0.482 55.834 56.287 0.050 0.000 0.944 70 K CB 1.150 33.662 32.500 0.020 0.000 1.012 70 K HN 0.668 nan 8.250 nan 0.000 0.472 71 A N 3.613 126.461 122.820 0.045 0.000 2.454 71 A HA 0.731 5.060 4.320 0.015 0.000 0.302 71 A C -0.928 176.674 177.584 0.030 0.000 1.079 71 A CA -0.828 51.233 52.037 0.039 0.000 0.731 71 A CB 0.980 20.002 19.000 0.037 0.000 1.299 71 A HN 0.699 nan 8.150 nan 0.000 0.413 72 I N 1.612 122.199 120.570 0.029 0.000 2.503 72 I HA 0.598 4.777 4.170 0.015 0.000 0.282 72 I C 0.403 176.539 176.117 0.031 0.000 1.059 72 I CA -0.108 61.209 61.300 0.028 0.000 1.081 72 I CB 1.838 39.854 38.000 0.026 0.000 1.210 72 I HN 0.917 nan 8.210 nan 0.000 0.450 73 G N 3.271 112.092 108.800 0.036 0.000 2.650 73 G HA2 0.414 4.382 3.960 0.015 0.000 0.310 73 G HA3 0.414 4.382 3.960 0.015 0.000 0.310 73 G C -1.151 173.781 174.900 0.053 0.000 1.270 73 G CA -0.373 44.751 45.100 0.040 0.000 0.810 73 G HN 0.244 nan 8.290 nan 0.000 0.493 74 T N 0.408 114.995 114.554 0.055 0.000 2.851 74 T HA 0.514 4.873 4.350 0.015 0.000 0.298 74 T C -0.297 174.448 174.700 0.074 0.000 0.977 74 T CA 0.083 62.227 62.100 0.073 0.000 1.126 74 T CB 1.238 70.144 68.868 0.064 0.000 0.916 74 T HN 0.476 nan 8.240 nan 0.000 0.529 75 V N 4.914 124.893 119.914 0.108 0.000 2.588 75 V HA 0.472 4.601 4.120 0.015 0.000 0.304 75 V C -0.300 175.882 176.094 0.147 0.000 1.042 75 V CA -0.917 61.440 62.300 0.096 0.000 0.877 75 V CB 1.758 33.620 31.823 0.064 0.000 0.996 75 V HN 0.712 nan 8.190 nan 0.000 0.425 76 L N 4.495 125.778 121.223 0.099 0.000 2.331 76 L HA 0.771 5.120 4.340 0.015 0.000 0.275 76 L C -0.748 176.167 176.870 0.076 0.000 1.022 76 L CA -0.891 54.011 54.840 0.103 0.000 0.812 76 L CB 1.982 44.077 42.059 0.061 0.000 1.257 76 L HN 0.337 nan 8.230 nan 0.000 0.435 77 V N 1.290 121.250 119.914 0.078 0.000 2.531 77 V HA 0.940 5.069 4.120 0.015 0.000 0.301 77 V C 0.221 176.296 176.094 -0.031 0.000 1.034 77 V CA -0.262 62.047 62.300 0.017 0.000 0.865 77 V CB 1.457 33.294 31.823 0.023 0.000 0.995 77 V HN 1.003 nan 8.190 nan 0.000 0.424 78 G N 4.501 113.279 108.800 -0.036 0.000 2.428 78 G HA2 0.477 4.446 3.960 0.015 0.000 0.304 78 G HA3 0.477 4.446 3.960 0.015 0.000 0.304 78 G C -3.064 171.817 174.900 -0.032 0.000 1.303 78 G CA -0.544 44.530 45.100 -0.044 0.000 0.825 78 G HN 0.407 nan 8.290 nan 0.000 0.484 79 P HA 0.150 nan 4.420 nan 0.000 0.232 79 P C 0.271 177.562 177.300 -0.016 0.000 1.738 79 P CA 0.437 63.525 63.100 -0.019 0.000 0.948 79 P CB -0.330 31.363 31.700 -0.013 0.000 1.943 80 T N 1.239 115.782 114.554 -0.019 0.000 2.910 80 T HA 0.281 4.640 4.350 0.015 0.000 0.293 80 T C -1.360 173.329 174.700 -0.018 0.000 1.015 80 T CA -1.768 60.321 62.100 -0.019 0.000 1.094 80 T CB 0.693 69.549 68.868 -0.019 0.000 0.968 80 T HN -0.027 nan 8.240 nan 0.000 0.521 81 P HA 0.069 nan 4.420 nan 0.000 0.218 81 P C -0.181 177.109 177.300 -0.016 0.000 1.149 81 P CA 0.589 63.679 63.100 -0.016 0.000 0.817 81 P CB 0.056 31.745 31.700 -0.017 0.000 0.785 82 V N -5.775 114.129 119.914 -0.017 0.000 3.216 82 V HA 0.484 4.612 4.120 0.015 0.000 0.302 82 V C -1.093 174.990 176.094 -0.017 0.000 1.286 82 V CA -1.413 60.877 62.300 -0.016 0.000 1.048 82 V CB 1.752 33.566 31.823 -0.015 0.000 1.081 82 V HN -0.285 nan 8.190 nan 0.000 0.442 83 N N 1.620 120.310 118.700 -0.016 0.000 2.497 83 N HA 0.547 5.296 4.740 0.015 0.000 0.268 83 N C -0.799 174.702 175.510 -0.015 0.000 1.171 83 N CA 0.257 53.297 53.050 -0.016 0.000 0.948 83 N CB 1.024 39.501 38.487 -0.016 0.000 1.069 83 N HN 0.717 nan 8.380 nan 0.000 0.460 84 I N 2.979 123.541 120.570 -0.014 0.000 2.436 84 I HA 0.298 4.477 4.170 0.015 0.000 0.289 84 I C -0.315 175.796 176.117 -0.011 0.000 1.010 84 I CA -0.731 60.561 61.300 -0.014 0.000 1.098 84 I CB 1.822 39.812 38.000 -0.017 0.000 1.266 84 I HN 0.156 nan 8.210 nan 0.000 0.434 85 I N 5.422 125.985 120.570 -0.012 0.000 2.307 85 I HA 0.370 4.549 4.170 0.015 0.000 0.289 85 I C 0.822 176.933 176.117 -0.011 0.000 1.021 85 I CA 0.024 61.318 61.300 -0.009 0.000 1.224 85 I CB 0.582 38.575 38.000 -0.012 0.000 1.376 85 I HN 0.626 nan 8.210 nan 0.000 0.470 86 G N 5.638 114.434 108.800 -0.007 0.000 2.537 86 G HA2 0.371 4.340 3.960 0.015 0.000 0.297 86 G HA3 0.371 4.340 3.960 0.015 0.000 0.297 86 G C 0.916 175.813 174.900 -0.006 0.000 1.310 86 G CA -0.521 44.575 45.100 -0.007 0.000 1.027 86 G HN 0.564 nan 8.290 nan 0.000 0.505 87 R N 0.142 120.639 120.500 -0.005 0.000 2.127 87 R HA -0.158 4.191 4.340 0.015 0.000 0.238 87 R C 2.432 178.732 176.300 0.001 0.000 1.134 87 R CA 1.568 57.666 56.100 -0.004 0.000 0.975 87 R CB -0.217 30.082 30.300 -0.002 0.000 0.865 87 R HN 0.717 nan 8.270 nan 0.000 0.447 88 N N 1.243 119.946 118.700 0.005 0.000 2.205 88 N HA -0.199 4.550 4.740 0.015 0.000 0.186 88 N C 1.560 177.076 175.510 0.010 0.000 1.015 88 N CA 1.526 54.583 53.050 0.011 0.000 0.862 88 N CB -0.283 38.214 38.487 0.017 0.000 0.986 88 N HN 0.306 nan 8.380 nan 0.000 0.429 89 L N -0.193 121.034 121.223 0.007 0.000 2.408 89 L HA 0.210 4.559 4.340 0.015 0.000 0.215 89 L C 2.454 179.321 176.870 -0.004 0.000 1.081 89 L CA 0.014 54.858 54.840 0.006 0.000 0.840 89 L CB -0.153 41.910 42.059 0.008 0.000 1.002 89 L HN 0.001 nan 8.230 nan 0.000 0.468 90 L N 0.221 121.438 121.223 -0.010 0.000 2.083 90 L HA -0.188 4.161 4.340 0.015 0.000 0.209 90 L C 2.801 179.659 176.870 -0.020 0.000 1.083 90 L CA 1.955 56.782 54.840 -0.022 0.000 0.752 90 L CB -0.963 41.083 42.059 -0.021 0.000 0.899 90 L HN 0.446 nan 8.230 nan 0.000 0.433 91 T N -3.673 110.876 114.554 -0.009 0.000 2.867 91 T HA -0.211 4.148 4.350 0.015 0.000 0.268 91 T C 1.763 176.464 174.700 0.000 0.000 1.057 91 T CA 0.860 62.958 62.100 -0.004 0.000 1.136 91 T CB -0.240 68.629 68.868 0.001 0.000 0.874 91 T HN 0.362 nan 8.240 nan 0.000 0.466 92 Q N 0.860 120.663 119.800 0.005 0.000 2.224 92 Q HA 0.068 4.417 4.340 0.015 0.000 0.203 92 Q C 2.253 178.267 176.000 0.023 0.000 0.970 92 Q CA 1.314 57.127 55.803 0.016 0.000 0.865 92 Q CB -0.382 28.369 28.738 0.022 0.000 0.922 92 Q HN 0.850 nan 8.270 nan 0.000 0.445 93 I N -4.354 116.216 120.570 -0.001 0.000 3.875 93 I HA 0.362 4.541 4.170 0.015 0.000 0.329 93 I C 0.785 176.875 176.117 -0.045 0.000 1.295 93 I CA 0.407 61.694 61.300 -0.022 0.000 1.129 93 I CB 0.006 37.930 38.000 -0.126 0.000 1.008 93 I HN 0.100 nan 8.210 nan 0.000 0.413 94 G N 1.726 110.514 108.800 -0.021 0.000 2.198 94 G HA2 -0.305 3.663 3.960 0.015 0.000 0.257 94 G HA3 -0.305 3.663 3.960 0.015 0.000 0.257 94 G C 0.167 175.045 174.900 -0.037 0.000 1.042 94 G CA 0.130 45.220 45.100 -0.018 0.000 0.791 94 G HN 0.611 nan 8.290 nan 0.000 0.502 95 C N 1.741 121.013 119.300 -0.048 0.000 2.514 95 C HA 0.838 5.306 4.460 0.015 0.000 0.392 95 C C 1.152 176.126 174.990 -0.027 0.000 1.294 95 C CA 0.768 59.758 59.018 -0.048 0.000 1.957 95 C CB -0.225 27.482 27.740 -0.056 0.000 2.541 95 C HN 1.149 nan 8.230 nan 0.000 0.569 96 T N 4.465 119.006 114.554 -0.021 0.000 2.883 96 T HA 0.604 4.963 4.350 0.015 0.000 0.296 96 T C -0.908 173.792 174.700 0.001 0.000 1.117 96 T CA -0.811 61.283 62.100 -0.011 0.000 1.006 96 T CB 0.987 69.845 68.868 -0.016 0.000 1.191 96 T HN 0.615 nan 8.240 nan 0.000 0.508 97 L N 1.996 123.230 121.223 0.018 0.000 2.309 97 L HA 0.570 4.918 4.340 0.015 0.000 0.282 97 L C 0.001 176.903 176.870 0.053 0.000 1.036 97 L CA -0.840 54.035 54.840 0.059 0.000 0.806 97 L CB 1.085 43.205 42.059 0.101 0.000 1.220 97 L HN 0.692 nan 8.230 nan 0.000 0.429 98 N N 3.742 122.493 118.700 0.084 0.000 2.235 98 N HA 0.701 5.449 4.740 0.015 0.000 0.293 98 N C -1.224 174.376 175.510 0.149 0.000 1.083 98 N CA -0.327 52.728 53.050 0.010 0.000 0.801 98 N CB 3.009 41.489 38.487 -0.012 0.000 1.559 98 N HN 0.430 nan 8.380 nan 0.000 0.472 99 F N 0.000 119.941 119.950 -0.014 0.000 2.286 99 F HA 0.000 4.536 4.527 0.014 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 -0.024 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574