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 1mer_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQVTLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNVIGRNLL 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 0.000 177.324 177.300 0.039 0.000 1.155 1 P CA 0.000 63.130 63.100 0.051 0.000 0.800 1 P CB 0.000 31.733 31.700 0.055 0.000 0.726 2 Q N 0.768 120.592 119.800 0.040 0.000 2.312 2 Q HA 0.345 nan 4.340 nan 0.000 0.263 2 Q C -1.029 174.999 176.000 0.047 0.000 0.995 2 Q CA -0.258 55.569 55.803 0.041 0.000 0.853 2 Q CB 1.170 29.933 28.738 0.042 0.000 1.300 2 Q HN -0.011 8.284 8.270 0.042 0.000 0.448 3 V N 4.292 124.233 119.914 0.046 0.000 2.540 3 V HA 0.259 nan 4.120 nan 0.000 0.302 3 V C -0.063 176.068 176.094 0.061 0.000 1.035 3 V CA -0.799 61.532 62.300 0.052 0.000 0.873 3 V CB 1.005 32.850 31.823 0.037 0.000 0.992 3 V HN 0.175 8.390 8.190 0.041 0.000 0.428 4 T N 1.766 116.376 114.554 0.095 0.000 2.897 4 T HA 0.353 nan 4.350 nan 0.000 0.278 4 T C 0.545 175.283 174.700 0.063 0.000 0.981 4 T CA -1.602 60.565 62.100 0.112 0.000 0.973 4 T CB 1.516 70.539 68.868 0.257 0.000 1.092 4 T HN 0.026 8.329 8.240 0.106 0.000 0.543 5 L N -0.805 120.378 121.223 -0.067 0.000 2.928 5 L HA 0.297 nan 4.340 nan 0.000 0.246 5 L C 0.132 176.860 176.870 -0.236 0.000 1.239 5 L CA 0.089 54.840 54.840 -0.148 0.000 1.035 5 L CB -0.625 41.315 42.059 -0.199 0.000 1.360 5 L HN 0.486 8.638 8.230 -0.131 0.000 0.529 6 W N -0.643 120.656 121.300 -0.001 0.000 2.467 6 W HA -0.175 nan 4.660 nan 0.000 0.275 6 W C 0.462 176.979 176.519 -0.003 0.000 1.239 6 W CA 0.764 58.108 57.345 -0.002 0.000 1.266 6 W CB 0.309 29.769 29.460 0.000 0.000 1.112 6 W HN 0.049 8.273 8.180 0.201 0.077 0.576 7 Q N -1.608 118.304 119.800 0.186 0.000 2.496 7 Q HA 0.237 nan 4.340 nan 0.000 0.286 7 Q C -1.171 174.858 176.000 0.049 0.000 1.103 7 Q CA -1.659 54.207 55.803 0.105 0.000 0.813 7 Q CB 2.293 31.091 28.738 0.101 0.000 1.444 7 Q HN -0.604 7.738 8.270 0.165 0.027 0.443 8 R N 1.618 122.136 120.500 0.030 0.000 2.537 8 R HA 0.114 nan 4.340 nan 0.000 0.280 8 R C -1.361 174.948 176.300 0.016 0.000 1.058 8 R CA -1.245 54.861 56.100 0.011 0.000 1.057 8 R CB -0.350 29.955 30.300 0.008 0.000 0.973 8 R HN 0.227 8.518 8.270 0.035 0.000 0.438 9 P HA 0.136 nan 4.420 nan 0.000 0.256 9 P C -2.054 175.253 177.300 0.012 0.000 1.689 9 P CA -0.546 62.562 63.100 0.013 0.000 1.124 9 P CB -0.224 31.478 31.700 0.005 0.000 1.766 10 L N 4.892 126.125 121.223 0.017 0.000 2.343 10 L HA 0.561 nan 4.340 nan 0.000 0.275 10 L C -0.649 176.232 176.870 0.019 0.000 1.056 10 L CA -0.309 54.540 54.840 0.015 0.000 0.804 10 L CB 1.569 43.637 42.059 0.014 0.000 1.203 10 L HN -0.527 7.715 8.230 0.021 0.000 0.440 11 V N -1.795 118.130 119.914 0.018 0.000 3.040 11 V HA 0.626 nan 4.120 nan 0.000 0.312 11 V C -1.419 174.688 176.094 0.021 0.000 1.115 11 V CA -2.728 59.587 62.300 0.025 0.000 0.998 11 V CB 4.344 36.187 31.823 0.033 0.000 1.042 11 V HN 0.853 8.945 8.190 0.014 0.107 0.433 12 T N 4.233 118.801 114.554 0.022 0.000 2.869 12 T HA 0.644 nan 4.350 nan 0.000 0.295 12 T C -0.828 173.884 174.700 0.020 0.000 0.987 12 T CA 0.803 62.913 62.100 0.016 0.000 1.109 12 T CB -0.412 68.463 68.868 0.012 0.000 0.932 12 T HN 0.438 8.694 8.240 0.026 0.000 0.518 13 I N -1.340 119.237 120.570 0.012 0.000 2.693 13 I HA 1.027 nan 4.170 nan 0.000 0.303 13 I C -2.359 173.759 176.117 0.001 0.000 1.025 13 I CA -2.535 58.772 61.300 0.011 0.000 1.086 13 I CB 2.940 40.945 38.000 0.008 0.000 1.268 13 I HN 0.914 9.016 8.210 0.006 0.111 0.440 14 K N 3.133 123.534 120.400 0.001 0.000 2.358 14 K HA 0.747 nan 4.320 nan 0.000 0.260 14 K C -2.236 174.356 176.600 -0.013 0.000 0.956 14 K CA -1.131 55.151 56.287 -0.008 0.000 0.834 14 K CB 2.964 35.460 32.500 -0.007 0.000 1.102 14 K HN 0.532 8.678 8.250 0.007 0.109 0.431 15 I N 6.125 126.680 120.570 -0.025 0.000 2.607 15 I HA 0.354 nan 4.170 nan 0.000 0.290 15 I C -0.990 175.095 176.117 -0.053 0.000 1.129 15 I CA -1.462 59.815 61.300 -0.039 0.000 1.042 15 I CB 3.123 41.098 38.000 -0.042 0.000 1.242 15 I HN 0.645 8.840 8.210 -0.025 0.000 0.421 16 G N 9.705 118.468 108.800 -0.063 0.000 2.321 16 G HA2 -0.454 nan 3.960 nan 0.000 0.287 16 G HA3 -0.454 nan 3.960 nan 0.000 0.287 16 G C 0.132 175.004 174.900 -0.046 0.000 1.018 16 G CA 1.094 46.153 45.100 -0.069 0.000 0.855 16 G HN 0.990 9.243 8.290 -0.061 0.000 0.507 17 G N -3.245 105.535 108.800 -0.033 0.000 2.155 17 G HA2 -0.525 nan 3.960 nan 0.000 0.257 17 G HA3 -0.525 nan 3.960 nan 0.000 0.257 17 G C -0.536 174.351 174.900 -0.023 0.000 0.983 17 G CA 0.087 45.172 45.100 -0.024 0.000 0.676 17 G HN 0.297 8.540 8.290 -0.032 0.028 0.528 18 Q N -1.345 118.438 119.800 -0.028 0.000 2.351 18 Q HA 0.276 nan 4.340 nan 0.000 0.273 18 Q C -1.647 174.340 176.000 -0.021 0.000 1.077 18 Q CA -1.530 54.258 55.803 -0.025 0.000 0.843 18 Q CB 3.329 32.048 28.738 -0.031 0.000 1.367 18 Q HN -0.021 8.062 8.270 -0.033 0.168 0.449 19 L N 1.379 122.593 121.223 -0.016 0.000 2.322 19 L HA 0.632 nan 4.340 nan 0.000 0.281 19 L C -0.944 175.919 176.870 -0.011 0.000 1.014 19 L CA -0.555 54.278 54.840 -0.012 0.000 0.815 19 L CB 1.337 43.391 42.059 -0.009 0.000 1.247 19 L HN 0.212 8.432 8.230 -0.016 0.000 0.421 20 K N 1.793 122.188 120.400 -0.009 0.000 2.466 20 K HA 0.427 nan 4.320 nan 0.000 0.260 20 K C -2.094 174.504 176.600 -0.003 0.000 1.011 20 K CA -2.100 54.182 56.287 -0.008 0.000 0.871 20 K CB 4.362 36.854 32.500 -0.013 0.000 1.404 20 K HN 0.810 9.055 8.250 -0.007 0.000 0.450 21 E N -0.945 119.254 120.200 -0.002 0.000 2.202 21 E HA 0.751 nan 4.350 nan 0.000 0.272 21 E C -1.445 175.155 176.600 0.001 0.000 0.951 21 E CA -1.031 55.370 56.400 0.002 0.000 0.813 21 E CB 3.001 32.703 29.700 0.003 0.000 1.151 21 E HN 0.296 8.653 8.360 -0.004 0.000 0.398 22 A N 0.792 123.614 122.820 0.004 0.000 2.593 22 A HA 0.681 nan 4.320 nan 0.000 0.290 22 A C -2.738 174.848 177.584 0.004 0.000 1.126 22 A CA -1.277 50.761 52.037 0.002 0.000 0.695 22 A CB 3.842 22.843 19.000 0.002 0.000 1.290 22 A HN 0.907 9.061 8.150 0.008 0.000 0.414 23 L N -0.577 120.647 121.223 0.001 0.000 2.282 23 L HA 0.713 nan 4.340 nan 0.000 0.288 23 L C -1.510 175.359 176.870 -0.001 0.000 1.033 23 L CA -1.695 53.145 54.840 -0.000 0.000 0.807 23 L CB 2.585 44.642 42.059 -0.003 0.000 1.209 23 L HN 0.111 8.341 8.230 -0.000 0.000 0.423 24 L N 6.402 127.624 121.223 -0.001 0.000 2.369 24 L HA 0.139 nan 4.340 nan 0.000 0.279 24 L C -0.927 175.938 176.870 -0.009 0.000 1.108 24 L CA 0.394 55.231 54.840 -0.005 0.000 0.852 24 L CB -0.226 41.830 42.059 -0.005 0.000 1.169 24 L HN 0.597 8.827 8.230 0.000 0.000 0.452 25 D N 4.683 125.078 120.400 -0.008 0.000 2.420 25 D HA 0.281 nan 4.640 nan 0.000 0.255 25 D C 0.597 176.891 176.300 -0.010 0.000 1.185 25 D CA -1.051 52.943 54.000 -0.011 0.000 0.904 25 D CB 1.836 42.631 40.800 -0.008 0.000 1.102 25 D HN 0.166 8.532 8.370 -0.006 0.000 0.534 26 T N 0.790 115.336 114.554 -0.013 0.000 3.007 26 T HA -0.020 nan 4.350 nan 0.000 0.270 26 T C 0.809 175.504 174.700 -0.009 0.000 1.107 26 T CA 1.660 63.754 62.100 -0.009 0.000 1.118 26 T CB -0.331 68.531 68.868 -0.009 0.000 0.889 26 T HN 0.445 8.675 8.240 -0.017 0.000 0.506 27 G N 0.833 109.626 108.800 -0.012 0.000 2.777 27 G HA2 0.015 nan 3.960 nan 0.000 0.211 27 G HA3 0.015 nan 3.960 nan 0.000 0.211 27 G C -1.358 173.539 174.900 -0.004 0.000 1.149 27 G CA -0.274 44.819 45.100 -0.011 0.000 0.785 27 G HN -0.515 7.909 8.290 -0.015 -0.143 0.536 28 A N 0.203 123.021 122.820 -0.002 0.000 2.290 28 A HA 0.291 nan 4.320 nan 0.000 0.310 28 A C -0.594 176.994 177.584 0.006 0.000 1.202 28 A CA -1.140 50.898 52.037 0.003 0.000 0.837 28 A CB 1.385 20.387 19.000 0.003 0.000 1.139 28 A HN -0.648 7.438 8.150 -0.004 0.062 0.509 29 D N 2.715 123.120 120.400 0.009 0.000 2.234 29 D HA -0.147 nan 4.640 nan 0.000 0.205 29 D C -0.312 175.996 176.300 0.013 0.000 0.962 29 D CA 2.302 56.308 54.000 0.011 0.000 0.855 29 D CB 0.462 41.269 40.800 0.012 0.000 0.951 29 D HN 0.574 8.950 8.370 0.011 0.000 0.500 30 D N -2.906 117.503 120.400 0.016 0.000 2.374 30 D HA 0.206 nan 4.640 nan 0.000 0.239 30 D C -0.715 175.596 176.300 0.019 0.000 0.991 30 D CA -0.939 53.073 54.000 0.021 0.000 0.960 30 D CB 2.490 43.305 40.800 0.026 0.000 1.284 30 D HN -0.548 7.797 8.370 0.015 0.034 0.512 31 T N 2.384 116.951 114.554 0.023 0.000 2.771 31 T HA 0.197 nan 4.350 nan 0.000 0.291 31 T C -0.963 173.751 174.700 0.024 0.000 0.954 31 T CA 0.428 62.540 62.100 0.020 0.000 1.045 31 T CB 0.561 69.442 68.868 0.021 0.000 0.917 31 T HN 0.414 8.703 8.240 0.028 -0.032 0.484 32 V N 7.530 127.454 119.914 0.017 0.000 2.577 32 V HA 0.858 nan 4.120 nan 0.000 0.303 32 V C -1.839 174.259 176.094 0.007 0.000 1.042 32 V CA -0.583 61.727 62.300 0.016 0.000 0.872 32 V CB 2.109 33.941 31.823 0.014 0.000 0.998 32 V HN 0.904 8.994 8.190 0.011 0.107 0.423 33 L N 4.149 125.374 121.223 0.003 0.000 2.323 33 L HA 0.764 nan 4.340 nan 0.000 0.265 33 L C -0.537 176.324 176.870 -0.015 0.000 1.012 33 L CA -1.778 53.057 54.840 -0.008 0.000 0.820 33 L CB 3.085 45.136 42.059 -0.014 0.000 1.334 33 L HN 0.910 9.146 8.230 0.010 0.000 0.427 34 E N 1.735 121.924 120.200 -0.020 0.000 2.416 34 E HA -0.130 nan 4.350 nan 0.000 0.254 34 E C -0.727 175.853 176.600 -0.034 0.000 1.241 34 E CA 0.315 56.701 56.400 -0.024 0.000 0.969 34 E CB 0.579 30.266 29.700 -0.022 0.000 0.999 34 E HN 0.217 8.963 8.360 -0.018 -0.397 0.481 35 E N -0.883 119.295 120.200 -0.037 0.000 2.415 35 E HA -0.134 nan 4.350 nan 0.000 0.263 35 E C -0.912 175.659 176.600 -0.048 0.000 0.995 35 E CA 0.997 57.368 56.400 -0.048 0.000 0.915 35 E CB 0.171 29.844 29.700 -0.045 0.000 0.951 35 E HN 0.263 8.603 8.360 -0.032 0.000 0.449 36 M N -2.148 117.415 119.600 -0.060 0.000 2.949 36 M HA 0.307 nan 4.480 nan 0.000 0.270 36 M C -1.068 175.187 176.300 -0.076 0.000 1.221 36 M CA -1.121 54.142 55.300 -0.061 0.000 0.818 36 M CB 3.475 36.036 32.600 -0.065 0.000 1.635 36 M HN -0.413 7.836 8.290 -0.069 0.000 0.492 37 S N 1.715 117.374 115.700 -0.069 0.000 2.416 37 S HA 0.132 nan 4.470 nan 0.000 0.287 37 S C -1.206 173.319 174.600 -0.125 0.000 1.139 37 S CA 0.041 58.198 58.200 -0.071 0.000 1.058 37 S CB 0.295 63.471 63.200 -0.040 0.000 0.967 37 S HN 0.278 8.553 8.310 -0.058 0.000 0.495 38 L N 5.405 126.502 121.223 -0.209 0.000 2.334 38 L HA 0.515 nan 4.340 nan 0.000 0.273 38 L C -1.667 175.097 176.870 -0.177 0.000 1.013 38 L CA -3.578 51.060 54.840 -0.337 0.000 0.816 38 L CB 1.178 42.715 42.059 -0.870 0.000 1.278 38 L HN 0.181 8.308 8.230 -0.171 0.000 0.431 39 P HA 0.201 nan 4.420 nan 0.000 0.276 39 P C -0.925 176.476 177.300 0.167 0.000 1.244 39 P CA -0.312 62.812 63.100 0.041 0.000 0.801 39 P CB 0.812 32.524 31.700 0.020 0.000 1.006 40 G N -1.034 107.919 108.800 0.256 0.000 2.498 40 G HA2 -0.319 nan 3.960 nan 0.000 0.651 40 G HA3 -0.319 nan 3.960 nan 0.000 0.651 40 G C -1.961 173.195 174.900 0.427 0.000 1.284 40 G CA -0.687 44.596 45.100 0.305 0.000 0.950 40 G HN -0.093 8.328 8.290 0.218 0.000 0.511 41 R N -0.970 119.687 120.500 0.262 0.000 2.856 41 R HA 0.541 nan 4.340 nan 0.000 0.258 41 R C -1.551 174.758 176.300 0.016 0.000 1.066 41 R CA -1.692 54.475 56.100 0.113 0.000 1.045 41 R CB 1.806 32.054 30.300 -0.086 0.000 1.178 41 R HN 0.248 8.644 8.270 0.211 0.000 0.499 42 W N -2.856 118.275 121.300 -0.281 0.000 3.146 42 W HA 0.328 nan 4.660 nan 0.000 0.319 42 W C -1.941 174.422 176.519 -0.261 0.000 1.258 42 W CA -1.031 56.027 57.345 -0.478 0.000 1.189 42 W CB 1.781 30.633 29.460 -1.014 0.000 1.412 42 W HN -0.106 7.629 8.180 -0.741 0.000 0.567 43 K N -0.274 120.159 120.400 0.055 0.000 2.208 43 K HA 0.587 nan 4.320 nan 0.000 0.247 43 K C -1.995 174.774 176.600 0.283 0.000 0.953 43 K CA -3.312 52.962 56.287 -0.023 0.000 0.837 43 K CB 1.304 33.783 32.500 -0.035 0.000 1.131 43 K HN 0.065 8.378 8.250 0.105 0.000 0.431 44 P HA 0.433 nan 4.420 nan 0.000 0.278 44 P C -1.437 175.941 177.300 0.130 0.000 1.238 44 P CA -0.443 62.832 63.100 0.291 0.000 0.794 44 P CB 0.698 32.556 31.700 0.263 0.000 0.955 45 K N 0.730 121.197 120.400 0.111 0.000 2.533 45 K HA 0.365 nan 4.320 nan 0.000 0.284 45 K C -2.023 174.614 176.600 0.061 0.000 1.025 45 K CA -1.519 54.805 56.287 0.063 0.000 0.900 45 K CB 4.394 36.927 32.500 0.054 0.000 1.519 45 K HN 0.141 8.468 8.250 0.128 0.000 0.432 46 M N 0.940 120.566 119.600 0.042 0.000 2.530 46 M HA 0.740 nan 4.480 nan 0.000 0.307 46 M C -1.053 175.282 176.300 0.060 0.000 1.161 46 M CA -1.216 54.120 55.300 0.060 0.000 0.903 46 M CB 3.404 36.021 32.600 0.029 0.000 1.711 46 M HN -0.129 8.177 8.290 0.026 0.000 0.451 47 I N -4.349 116.276 120.570 0.093 0.000 2.934 47 I HA 0.630 nan 4.170 nan 0.000 0.306 47 I C -2.319 173.873 176.117 0.126 0.000 1.110 47 I CA -2.541 58.808 61.300 0.081 0.000 1.019 47 I CB 4.116 42.152 38.000 0.059 0.000 1.227 47 I HN 0.903 9.081 8.210 0.121 0.104 0.434 48 G N 0.260 109.121 108.800 0.103 0.000 2.388 48 G HA2 0.677 nan 3.960 nan 0.000 0.330 48 G HA3 0.677 nan 3.960 nan 0.000 0.330 48 G C -1.191 173.754 174.900 0.075 0.000 1.142 48 G CA -0.909 44.267 45.100 0.127 0.000 0.908 48 G HN 0.303 8.636 8.290 0.070 0.000 0.473 49 G N 1.659 110.498 108.800 0.065 0.000 3.183 49 G HA2 0.503 nan 3.960 nan 0.000 0.247 49 G HA3 0.503 nan 3.960 nan 0.000 0.247 49 G C -1.184 173.728 174.900 0.020 0.000 1.211 49 G CA -1.115 44.004 45.100 0.031 0.000 0.835 49 G HN 0.444 8.673 8.290 0.083 0.111 0.604 50 I N 1.202 121.773 120.570 0.001 0.000 2.385 50 I HA 0.152 nan 4.170 nan 0.000 0.294 50 I C 0.377 176.479 176.117 -0.024 0.000 0.988 50 I CA 0.622 61.918 61.300 -0.007 0.000 1.265 50 I CB 0.681 38.675 38.000 -0.010 0.000 1.388 50 I HN 0.217 8.425 8.210 -0.004 0.000 0.480 51 G N 5.661 114.443 108.800 -0.031 0.000 2.258 51 G HA2 -0.269 nan 3.960 nan 0.000 0.233 51 G HA3 -0.269 nan 3.960 nan 0.000 0.233 51 G C -0.829 174.004 174.900 -0.112 0.000 1.006 51 G CA -0.564 44.499 45.100 -0.062 0.000 0.620 51 G HN 0.663 8.942 8.290 -0.018 0.000 0.511 52 G N -1.099 107.649 108.800 -0.086 0.000 2.233 52 G HA2 -0.100 nan 3.960 nan 0.000 0.162 52 G HA3 -0.100 nan 3.960 nan 0.000 0.162 52 G C -2.995 171.880 174.900 -0.042 0.000 1.327 52 G CA -0.381 44.629 45.100 -0.151 0.000 1.187 52 G HN -0.841 7.338 8.290 -0.036 0.090 0.479 53 F N -1.273 118.678 119.950 0.000 0.000 2.576 53 F HA 1.002 nan 4.527 nan 0.000 0.313 53 F C -1.084 174.717 175.800 0.002 0.000 1.078 53 F CA -3.260 54.741 58.000 0.002 0.000 0.921 53 F CB 2.547 41.549 39.000 0.004 0.000 1.232 53 F HN -0.317 7.350 8.300 -1.056 0.000 0.459 54 I N -4.520 116.174 120.570 0.206 0.000 2.892 54 I HA 0.627 nan 4.170 nan 0.000 0.306 54 I C -2.290 173.915 176.117 0.147 0.000 1.078 54 I CA -1.848 59.528 61.300 0.127 0.000 1.032 54 I CB 4.114 42.141 38.000 0.045 0.000 1.229 54 I HN 0.918 9.151 8.210 0.211 0.103 0.435 55 K N 2.934 123.402 120.400 0.114 0.000 2.130 55 K HA 0.637 nan 4.320 nan 0.000 0.268 55 K C -1.037 175.589 176.600 0.043 0.000 0.983 55 K CA -0.752 55.590 56.287 0.090 0.000 0.893 55 K CB 1.109 33.667 32.500 0.097 0.000 1.066 55 K HN -0.015 8.289 8.250 0.090 0.000 0.450 56 V N -0.666 119.270 119.914 0.037 0.000 3.156 56 V HA 0.723 nan 4.120 nan 0.000 0.310 56 V C -1.676 174.400 176.094 -0.030 0.000 1.234 56 V CA -2.912 59.382 62.300 -0.010 0.000 1.065 56 V CB 3.393 35.224 31.823 0.012 0.000 1.088 56 V HN 0.792 9.018 8.190 0.061 0.000 0.451 57 R N -2.186 118.234 120.500 -0.134 0.000 2.445 57 R HA 0.571 nan 4.340 nan 0.000 0.308 57 R C -1.656 174.614 176.300 -0.050 0.000 0.961 57 R CA -1.512 54.475 56.100 -0.188 0.000 0.862 57 R CB 2.494 32.296 30.300 -0.829 0.000 1.144 57 R HN 0.578 8.769 8.270 -0.131 0.000 0.447 58 Q N 4.791 124.625 119.800 0.056 0.000 2.296 58 Q HA 0.404 nan 4.340 nan 0.000 0.257 58 Q C -1.297 174.679 176.000 -0.040 0.000 0.942 58 Q CA -0.673 55.160 55.803 0.050 0.000 0.939 58 Q CB 1.986 30.767 28.738 0.071 0.000 1.198 58 Q HN 0.955 9.224 8.270 0.198 0.120 0.429 59 Y N 6.969 127.337 120.300 0.114 0.000 2.387 59 Y HA 0.278 nan 4.550 nan 0.000 0.336 59 Y C -1.146 174.800 175.900 0.076 0.000 1.067 59 Y CA -0.714 57.455 58.100 0.115 0.000 1.114 59 Y CB 2.421 40.930 38.460 0.081 0.000 1.208 59 Y HN 0.696 9.157 8.280 0.301 0.000 0.458 60 D N 0.440 120.976 120.400 0.227 0.000 2.340 60 D HA 0.198 nan 4.640 nan 0.000 0.243 60 D C -0.678 175.701 176.300 0.132 0.000 0.988 60 D CA -1.101 52.982 54.000 0.139 0.000 0.959 60 D CB 2.076 42.930 40.800 0.091 0.000 1.226 60 D HN 0.230 8.753 8.370 0.255 0.000 0.509 61 Q N -3.904 115.950 119.800 0.089 0.000 2.475 61 Q HA -0.392 nan 4.340 nan 0.000 0.280 61 Q C -0.530 175.509 176.000 0.065 0.000 1.234 61 Q CA 0.965 56.810 55.803 0.069 0.000 0.873 61 Q CB -1.525 27.251 28.738 0.064 0.000 1.256 61 Q HN 0.446 8.762 8.270 0.077 0.000 0.475 62 I N -0.896 119.712 120.570 0.064 0.000 2.353 62 I HA 0.070 nan 4.170 nan 0.000 0.293 62 I C -0.747 175.380 176.117 0.018 0.000 0.992 62 I CA -2.773 58.546 61.300 0.031 0.000 1.268 62 I CB 0.663 38.672 38.000 0.016 0.000 1.387 62 I HN -0.130 8.020 8.210 0.073 0.103 0.478 63 L N 7.971 129.198 121.223 0.006 0.000 2.319 63 L HA 0.442 nan 4.340 nan 0.000 0.280 63 L C -1.977 174.893 176.870 -0.001 0.000 1.099 63 L CA 0.032 54.876 54.840 0.006 0.000 0.828 63 L CB 0.566 42.627 42.059 0.004 0.000 1.150 63 L HN 0.377 8.607 8.230 -0.000 0.000 0.442 64 I N 6.095 126.671 120.570 0.009 0.000 2.686 64 I HA 0.591 nan 4.170 nan 0.000 0.295 64 I C -2.744 173.386 176.117 0.021 0.000 1.114 64 I CA -1.775 59.529 61.300 0.007 0.000 1.038 64 I CB 4.164 42.169 38.000 0.007 0.000 1.238 64 I HN 0.900 9.120 8.210 0.016 0.000 0.420 65 E N 7.467 127.678 120.200 0.019 0.000 2.129 65 E HA 0.603 nan 4.350 nan 0.000 0.268 65 E C -1.122 175.506 176.600 0.045 0.000 0.900 65 E CA -1.436 54.983 56.400 0.033 0.000 0.755 65 E CB 2.035 31.744 29.700 0.015 0.000 1.117 65 E HN 0.437 8.802 8.360 0.009 0.000 0.410 66 I N 3.519 124.139 120.570 0.084 0.000 2.354 66 I HA 0.236 nan 4.170 nan 0.000 0.286 66 I C 0.188 176.408 176.117 0.171 0.000 1.007 66 I CA -1.018 60.337 61.300 0.093 0.000 1.167 66 I CB 0.739 38.782 38.000 0.072 0.000 1.320 66 I HN 1.037 9.212 8.210 0.112 0.103 0.458 67 C N 10.036 129.405 119.300 0.115 0.000 4.259 67 C HA -0.395 nan 4.460 nan 0.000 0.294 67 C C 0.325 175.339 174.990 0.041 0.000 1.459 67 C CA 1.663 60.753 59.018 0.121 0.000 2.016 67 C CB -2.506 25.347 27.740 0.188 0.000 1.274 67 C HN 1.207 9.479 8.230 0.071 0.000 0.792 68 G N -2.531 106.266 108.800 -0.006 0.000 2.194 68 G HA2 -0.374 nan 3.960 nan 0.000 0.236 68 G HA3 -0.374 nan 3.960 nan 0.000 0.236 68 G C -0.745 174.028 174.900 -0.212 0.000 0.987 68 G CA -0.130 44.889 45.100 -0.136 0.000 0.635 68 G HN 0.279 8.552 8.290 0.037 0.039 0.520 69 H N 2.199 121.271 119.070 0.003 0.000 2.473 69 H HA 0.174 nan 4.556 nan 0.000 0.327 69 H C -0.997 174.333 175.328 0.003 0.000 1.105 69 H CA -0.442 55.608 56.048 0.004 0.000 1.280 69 H CB 1.619 31.384 29.762 0.005 0.000 1.450 69 H HN 0.158 8.373 8.280 0.196 0.182 0.492 70 K N 2.659 123.122 120.400 0.105 0.000 2.118 70 K HA 0.561 nan 4.320 nan 0.000 0.267 70 K C -1.457 175.181 176.600 0.064 0.000 0.991 70 K CA -0.545 55.780 56.287 0.064 0.000 0.916 70 K CB 1.609 34.131 32.500 0.036 0.000 1.041 70 K HN 0.426 8.736 8.250 0.100 0.000 0.455 71 A N 2.443 125.289 122.820 0.045 0.000 2.587 71 A HA 0.636 nan 4.320 nan 0.000 0.293 71 A C -2.391 175.210 177.584 0.027 0.000 1.087 71 A CA -0.982 51.076 52.037 0.035 0.000 0.692 71 A CB 3.842 22.861 19.000 0.031 0.000 1.291 71 A HN 1.097 9.270 8.150 0.038 0.000 0.407 72 I N -0.807 119.779 120.570 0.026 0.000 2.465 72 I HA 0.656 nan 4.170 nan 0.000 0.291 72 I C -0.560 175.575 176.117 0.030 0.000 1.014 72 I CA -1.445 59.872 61.300 0.027 0.000 1.093 72 I CB 1.897 39.913 38.000 0.027 0.000 1.267 72 I HN -0.237 8.234 8.210 0.025 -0.246 0.431 73 G N 5.210 114.032 108.800 0.036 0.000 2.548 73 G HA2 0.095 nan 3.960 nan 0.000 0.301 73 G HA3 0.095 nan 3.960 nan 0.000 0.301 73 G C -2.639 172.296 174.900 0.059 0.000 1.349 73 G CA 0.304 45.429 45.100 0.041 0.000 0.792 73 G HN 0.376 8.589 8.290 0.037 0.099 0.481 74 T N 1.536 116.127 114.554 0.062 0.000 2.870 74 T HA 0.165 nan 4.350 nan 0.000 0.300 74 T C -0.856 173.892 174.700 0.080 0.000 0.989 74 T CA 1.266 63.416 62.100 0.083 0.000 1.139 74 T CB 0.091 69.000 68.868 0.069 0.000 0.920 74 T HN -0.134 8.136 8.240 0.050 0.000 0.537 75 V N 6.259 126.241 119.914 0.112 0.000 2.628 75 V HA 0.686 nan 4.120 nan 0.000 0.306 75 V C -1.580 174.595 176.094 0.136 0.000 1.045 75 V CA -1.080 61.277 62.300 0.094 0.000 0.905 75 V CB 3.216 35.080 31.823 0.068 0.000 0.997 75 V HN 0.062 8.350 8.190 0.164 0.000 0.436 76 L N 5.051 126.329 121.223 0.092 0.000 2.317 76 L HA 0.770 nan 4.340 nan 0.000 0.281 76 L C -1.411 175.499 176.870 0.067 0.000 1.024 76 L CA -0.977 53.916 54.840 0.087 0.000 0.810 76 L CB 1.835 43.925 42.059 0.053 0.000 1.240 76 L HN 0.348 8.616 8.230 0.063 0.000 0.427 77 V N 1.369 121.320 119.914 0.061 0.000 2.555 77 V HA 0.794 nan 4.120 nan 0.000 0.302 77 V C -0.922 175.149 176.094 -0.040 0.000 1.038 77 V CA -1.778 60.530 62.300 0.013 0.000 0.887 77 V CB 1.844 33.690 31.823 0.038 0.000 0.991 77 V HN 0.762 8.878 8.190 0.059 0.110 0.434 78 G N 2.871 111.649 108.800 -0.037 0.000 2.325 78 G HA2 0.335 nan 3.960 nan 0.000 0.295 78 G HA3 0.335 nan 3.960 nan 0.000 0.295 78 G C -3.526 171.356 174.900 -0.029 0.000 1.274 78 G CA 0.978 46.052 45.100 -0.044 0.000 0.857 78 G HN 0.901 9.175 8.290 -0.026 0.000 0.499 79 P HA 0.116 nan 4.420 nan 0.000 0.226 79 P C -1.524 175.766 177.300 -0.016 0.000 1.783 79 P CA -0.558 62.530 63.100 -0.021 0.000 0.980 79 P CB -1.649 30.040 31.700 -0.019 0.000 1.967 80 T N 2.509 117.054 114.554 -0.015 0.000 2.922 80 T HA 0.384 nan 4.350 nan 0.000 0.285 80 T C -1.074 173.617 174.700 -0.015 0.000 1.005 80 T CA -3.535 58.558 62.100 -0.012 0.000 1.061 80 T CB 1.175 70.039 68.868 -0.008 0.000 1.007 80 T HN -0.168 8.007 8.240 -0.017 0.054 0.502 81 P HA 0.173 nan 4.420 nan 0.000 0.245 81 P C -1.950 175.343 177.300 -0.012 0.000 1.206 81 P CA 0.347 63.439 63.100 -0.014 0.000 0.781 81 P CB 0.340 32.030 31.700 -0.016 0.000 0.994 82 V N -0.517 119.390 119.914 -0.011 0.000 3.087 82 V HA 0.177 nan 4.120 nan 0.000 0.306 82 V C -2.383 173.707 176.094 -0.008 0.000 1.187 82 V CA -1.906 60.389 62.300 -0.009 0.000 0.999 82 V CB 4.191 36.009 31.823 -0.008 0.000 1.049 82 V HN -0.443 7.696 8.190 -0.010 0.045 0.431 83 N N 4.047 122.743 118.700 -0.007 0.000 2.499 83 N HA 0.488 nan 4.740 nan 0.000 0.281 83 N C -1.449 174.060 175.510 -0.003 0.000 1.098 83 N CA -0.093 52.954 53.050 -0.006 0.000 0.979 83 N CB 1.275 39.758 38.487 -0.007 0.000 1.121 83 N HN 0.196 8.573 8.380 -0.006 0.000 0.466 84 V N 4.181 124.095 119.914 -0.001 0.000 2.525 84 V HA 0.617 nan 4.120 nan 0.000 0.299 84 V C -1.363 174.733 176.094 0.003 0.000 1.034 84 V CA -0.790 61.510 62.300 0.000 0.000 0.863 84 V CB 2.698 34.522 31.823 0.001 0.000 0.999 84 V HN 1.049 9.131 8.190 -0.000 0.108 0.423 85 I N 7.887 128.458 120.570 0.002 0.000 2.307 85 I HA 0.409 nan 4.170 nan 0.000 0.289 85 I C -1.033 175.085 176.117 0.001 0.000 1.021 85 I CA -1.066 60.236 61.300 0.003 0.000 1.224 85 I CB 0.832 38.834 38.000 0.002 0.000 1.376 85 I HN 0.671 8.881 8.210 0.000 0.000 0.470 86 G N 4.917 113.719 108.800 0.004 0.000 2.568 86 G HA2 0.612 nan 3.960 nan 0.000 0.293 86 G HA3 0.612 nan 3.960 nan 0.000 0.293 86 G C 0.247 175.149 174.900 0.003 0.000 1.347 86 G CA -1.612 43.490 45.100 0.004 0.000 1.039 86 G HN -0.277 8.018 8.290 0.008 0.000 0.523 87 R N 0.095 120.597 120.500 0.003 0.000 2.159 87 R HA -0.458 nan 4.340 nan 0.000 0.237 87 R C 2.574 178.877 176.300 0.004 0.000 1.131 87 R CA 3.930 60.032 56.100 0.002 0.000 0.982 87 R CB -0.160 30.142 30.300 0.004 0.000 0.868 87 R HN 0.679 8.846 8.270 0.004 0.105 0.453 88 N N -0.482 118.223 118.700 0.008 0.000 2.289 88 N HA -0.247 nan 4.740 nan 0.000 0.184 88 N C 0.921 176.436 175.510 0.009 0.000 1.016 88 N CA 2.750 55.807 53.050 0.011 0.000 0.872 88 N CB -0.624 37.873 38.487 0.017 0.000 0.973 88 N HN -0.494 7.871 8.380 0.010 0.022 0.433 89 L N -2.609 118.618 121.223 0.006 0.000 2.470 89 L HA 0.114 nan 4.340 nan 0.000 0.219 89 L C 1.500 178.363 176.870 -0.011 0.000 1.071 89 L CA 1.135 55.976 54.840 0.002 0.000 0.850 89 L CB 0.555 42.618 42.059 0.007 0.000 1.040 89 L HN -0.614 7.606 8.230 0.006 0.014 0.475 90 L N -0.107 121.108 121.223 -0.013 0.000 2.127 90 L HA -0.399 nan 4.340 nan 0.000 0.211 90 L C 1.943 178.795 176.870 -0.030 0.000 1.089 90 L CA 3.555 58.380 54.840 -0.026 0.000 0.757 90 L CB -1.090 40.958 42.059 -0.017 0.000 0.899 90 L HN -0.068 8.158 8.230 -0.007 0.000 0.434 91 T N 0.180 114.723 114.554 -0.017 0.000 2.867 91 T HA -0.277 nan 4.350 nan 0.000 0.268 91 T C 3.011 177.701 174.700 -0.018 0.000 1.057 91 T CA 4.469 66.560 62.100 -0.014 0.000 1.136 91 T CB -0.390 68.475 68.868 -0.005 0.000 0.874 91 T HN -0.310 7.920 8.240 -0.010 0.004 0.466 92 Q N 0.112 119.903 119.800 -0.016 0.000 2.311 92 Q HA -0.124 nan 4.340 nan 0.000 0.203 92 Q C 1.425 177.410 176.000 -0.025 0.000 0.954 92 Q CA 2.122 57.919 55.803 -0.010 0.000 0.885 92 Q CB 0.513 29.253 28.738 0.002 0.000 0.963 92 Q HN -0.155 7.946 8.270 -0.014 0.161 0.471 93 I N -8.969 111.564 120.570 -0.062 0.000 3.861 93 I HA 0.123 nan 4.170 nan 0.000 0.329 93 I C 0.190 176.215 176.117 -0.154 0.000 1.321 93 I CA -0.708 60.507 61.300 -0.141 0.000 1.126 93 I CB -0.192 37.660 38.000 -0.246 0.000 1.018 93 I HN -0.738 7.417 8.210 -0.056 0.021 0.407 94 G N 0.145 108.897 108.800 -0.080 0.000 2.160 94 G HA2 -0.364 nan 3.960 nan 0.000 0.251 94 G HA3 -0.364 nan 3.960 nan 0.000 0.251 94 G C -0.427 174.436 174.900 -0.062 0.000 1.008 94 G CA 0.360 45.424 45.100 -0.059 0.000 0.724 94 G HN -0.666 7.406 8.290 -0.056 0.184 0.514 95 C N 0.135 119.394 119.300 -0.069 0.000 2.632 95 C HA 0.120 nan 4.460 nan 0.000 0.415 95 C C -0.067 174.909 174.990 -0.023 0.000 1.332 95 C CA 0.581 59.568 59.018 -0.051 0.000 1.874 95 C CB -0.395 27.314 27.740 -0.052 0.000 2.596 95 C HN -0.452 7.719 8.230 -0.070 0.016 0.590 96 T N 5.728 120.275 114.554 -0.011 0.000 2.932 96 T HA 0.146 nan 4.350 nan 0.000 0.289 96 T C -1.424 173.289 174.700 0.020 0.000 1.039 96 T CA -1.216 60.887 62.100 0.004 0.000 1.024 96 T CB 1.792 70.662 68.868 0.003 0.000 1.090 96 T HN -0.076 8.156 8.240 -0.013 0.000 0.496 97 L N 1.971 123.217 121.223 0.039 0.000 2.325 97 L HA 0.414 nan 4.340 nan 0.000 0.278 97 L C -1.038 175.893 176.870 0.102 0.000 1.023 97 L CA -0.364 54.520 54.840 0.073 0.000 0.811 97 L CB 1.839 43.948 42.059 0.083 0.000 1.249 97 L HN 0.120 8.372 8.230 0.036 0.000 0.431 98 N N 1.720 120.500 118.700 0.135 0.000 2.484 98 N HA 0.248 nan 4.740 nan 0.000 0.269 98 N C -1.791 173.865 175.510 0.243 0.000 1.237 98 N CA -0.164 52.965 53.050 0.131 0.000 0.838 98 N CB 1.725 40.225 38.487 0.022 0.000 1.593 98 N HN 0.115 8.569 8.380 0.123 0.000 0.485 99 F N 0.000 119.947 119.950 -0.005 0.000 2.286 99 F HA 0.000 nan 4.527 nan 0.000 0.279 99 F CA 0.000 57.997 58.000 -0.004 0.000 1.383 99 F CB 0.000 38.992 39.000 -0.013 0.000 1.145 99 F HN 0.000 8.184 8.300 -0.193 0.000 0.574