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 1tsu_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLNTGADD TVLEEMNLPG KWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPVEICGHK 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 0.000 177.312 177.300 0.021 0.000 1.155 1 P CA 0.000 63.121 63.100 0.036 0.000 0.800 1 P CB 0.000 31.723 31.700 0.039 0.000 0.726 2 Q N 1.398 121.213 119.800 0.025 0.000 2.341 2 Q HA 0.590 4.943 4.340 0.021 0.000 0.268 2 Q C -1.026 174.990 176.000 0.026 0.000 1.013 2 Q CA -0.608 55.208 55.803 0.021 0.000 0.798 2 Q CB 0.986 29.739 28.738 0.025 0.000 1.253 2 Q HN 0.410 nan 8.270 nan 0.000 0.457 3 I N 4.367 124.947 120.570 0.016 0.000 2.312 3 I HA 0.247 4.430 4.170 0.021 0.000 0.290 3 I C 0.585 176.705 176.117 0.005 0.000 1.008 3 I CA -0.618 60.693 61.300 0.018 0.000 1.226 3 I CB 1.256 39.261 38.000 0.008 0.000 1.371 3 I HN 0.648 nan 8.210 nan 0.000 0.468 4 T N 3.697 118.266 114.554 0.025 0.000 2.874 4 T HA 0.474 4.837 4.350 0.021 0.000 0.281 4 T C 0.681 175.339 174.700 -0.071 0.000 0.994 4 T CA -0.719 61.359 62.100 -0.037 0.000 1.015 4 T CB 1.738 70.627 68.868 0.037 0.000 1.028 4 T HN 0.476 nan 8.240 nan 0.000 0.523 5 L N -0.038 121.052 121.223 -0.221 0.000 2.741 5 L HA 0.285 4.638 4.340 0.021 0.000 0.237 5 L C 1.290 178.064 176.870 -0.161 0.000 1.178 5 L CA -0.484 54.247 54.840 -0.183 0.000 0.973 5 L CB -0.440 41.496 42.059 -0.205 0.000 1.255 5 L HN 0.769 nan 8.230 nan 0.000 0.498 6 W N 1.523 122.815 121.300 -0.012 0.000 2.363 6 W HA -0.121 4.552 4.660 0.021 0.000 0.296 6 W C 1.638 178.150 176.519 -0.012 0.000 1.212 6 W CA 0.784 58.122 57.345 -0.012 0.000 1.260 6 W CB -0.076 29.379 29.460 -0.009 0.000 1.131 6 W HN 0.051 nan 8.180 nan 0.000 0.530 7 K N 0.993 121.525 120.400 0.221 0.000 2.238 7 K HA 0.546 4.879 4.320 0.021 0.000 0.239 7 K C -0.267 176.368 176.600 0.059 0.000 0.987 7 K CA -1.046 55.312 56.287 0.119 0.000 0.857 7 K CB 0.285 32.847 32.500 0.103 0.000 1.154 7 K HN -0.010 nan 8.250 nan 0.000 0.439 8 R N 2.170 122.692 120.500 0.038 0.000 2.522 8 R HA 0.109 4.461 4.340 0.021 0.000 0.284 8 R C -1.820 174.490 176.300 0.017 0.000 1.032 8 R CA -1.222 54.888 56.100 0.016 0.000 1.049 8 R CB 0.444 30.751 30.300 0.011 0.000 0.956 8 R HN 0.522 nan 8.270 nan 0.000 0.422 9 P HA -0.012 nan 4.420 nan 0.000 0.231 9 P C -0.635 176.668 177.300 0.005 0.000 1.756 9 P CA 0.321 63.424 63.100 0.005 0.000 0.990 9 P CB 0.042 31.738 31.700 -0.007 0.000 1.973 10 L N 2.083 123.313 121.223 0.010 0.000 2.319 10 L HA 0.319 4.672 4.340 0.021 0.000 0.280 10 L C 0.941 177.817 176.870 0.011 0.000 1.099 10 L CA -0.488 54.357 54.840 0.008 0.000 0.828 10 L CB 1.155 43.220 42.059 0.009 0.000 1.150 10 L HN 0.079 nan 8.230 nan 0.000 0.442 11 V N -0.170 119.750 119.914 0.009 0.000 3.130 11 V HA 0.693 4.825 4.120 0.021 0.000 0.310 11 V C -0.081 176.019 176.094 0.010 0.000 1.158 11 V CA -0.757 61.550 62.300 0.012 0.000 1.029 11 V CB 2.027 33.859 31.823 0.014 0.000 1.057 11 V HN 0.720 nan 8.190 nan 0.000 0.436 12 T N 1.438 116.000 114.554 0.013 0.000 2.771 12 T HA 0.762 5.124 4.350 0.021 0.000 0.291 12 T C -0.182 174.525 174.700 0.012 0.000 0.954 12 T CA -0.280 61.826 62.100 0.009 0.000 1.045 12 T CB 0.574 69.447 68.868 0.008 0.000 0.917 12 T HN 1.229 nan 8.240 nan 0.000 0.484 13 I N -0.042 120.531 120.570 0.006 0.000 2.863 13 I HA 0.783 4.966 4.170 0.021 0.000 0.311 13 I C -0.184 175.933 176.117 -0.000 0.000 1.026 13 I CA -1.651 59.652 61.300 0.006 0.000 1.077 13 I CB 1.976 39.978 38.000 0.003 0.000 1.262 13 I HN 0.661 nan 8.210 nan 0.000 0.461 14 R N 4.210 124.710 120.500 -0.000 0.000 2.502 14 R HA 0.708 5.061 4.340 0.021 0.000 0.300 14 R C -2.019 174.275 176.300 -0.011 0.000 0.984 14 R CA -0.536 55.560 56.100 -0.006 0.000 0.882 14 R CB 1.481 31.779 30.300 -0.003 0.000 1.180 14 R HN 0.854 nan 8.270 nan 0.000 0.444 15 I N 3.980 124.538 120.570 -0.020 0.000 2.439 15 I HA 0.283 4.466 4.170 0.021 0.000 0.283 15 I C 0.511 176.608 176.117 -0.033 0.000 1.023 15 I CA -0.758 60.524 61.300 -0.029 0.000 1.100 15 I CB 2.040 40.013 38.000 -0.045 0.000 1.238 15 I HN 1.016 nan 8.210 nan 0.000 0.445 16 G N 4.496 113.279 108.800 -0.027 0.000 2.386 16 G HA2 -0.168 3.805 3.960 0.021 0.000 0.295 16 G HA3 -0.168 3.805 3.960 0.021 0.000 0.295 16 G C 1.012 175.899 174.900 -0.022 0.000 0.979 16 G CA 0.579 45.664 45.100 -0.025 0.000 1.193 16 G HN 1.440 nan 8.290 nan 0.000 0.508 17 G N -1.090 107.700 108.800 -0.017 0.000 2.296 17 G HA2 -0.300 3.673 3.960 0.021 0.000 0.282 17 G HA3 -0.300 3.673 3.960 0.021 0.000 0.282 17 G C 0.310 175.200 174.900 -0.017 0.000 1.014 17 G CA 1.170 46.261 45.100 -0.014 0.000 0.812 17 G HN 1.255 nan 8.290 nan 0.000 0.508 18 Q N -0.970 118.818 119.800 -0.021 0.000 2.368 18 Q HA 0.672 5.024 4.340 0.021 0.000 0.263 18 Q C 0.054 176.042 176.000 -0.020 0.000 1.009 18 Q CA -0.268 55.521 55.803 -0.023 0.000 0.818 18 Q CB 1.001 29.720 28.738 -0.033 0.000 1.239 18 Q HN 0.841 nan 8.270 nan 0.000 0.464 19 L N 1.111 122.325 121.223 -0.015 0.000 2.265 19 L HA 0.927 5.280 4.340 0.021 0.000 0.289 19 L C -0.155 176.708 176.870 -0.012 0.000 1.033 19 L CA -0.357 54.476 54.840 -0.011 0.000 0.814 19 L CB 0.365 42.420 42.059 -0.008 0.000 1.203 19 L HN 0.698 nan 8.230 nan 0.000 0.423 20 K N 1.819 122.212 120.400 -0.012 0.000 2.400 20 K HA 0.841 5.174 4.320 0.021 0.000 0.246 20 K C -0.372 176.224 176.600 -0.007 0.000 0.995 20 K CA -0.639 55.641 56.287 -0.011 0.000 0.840 20 K CB 1.302 33.792 32.500 -0.017 0.000 1.293 20 K HN 0.882 nan 8.250 nan 0.000 0.445 21 E N 0.218 120.414 120.200 -0.006 0.000 2.156 21 E HA 0.612 4.975 4.350 0.021 0.000 0.279 21 E C -1.062 175.535 176.600 -0.005 0.000 0.965 21 E CA -0.727 55.671 56.400 -0.003 0.000 0.789 21 E CB 1.724 31.423 29.700 -0.002 0.000 1.098 21 E HN 0.766 nan 8.360 nan 0.000 0.397 22 A N 3.457 126.275 122.820 -0.003 0.000 2.435 22 A HA 0.461 4.794 4.320 0.021 0.000 0.304 22 A C -1.309 176.273 177.584 -0.004 0.000 1.064 22 A CA -0.743 51.291 52.037 -0.005 0.000 0.727 22 A CB 1.150 20.146 19.000 -0.006 0.000 1.284 22 A HN 0.512 nan 8.150 nan 0.000 0.415 23 L N 1.788 123.007 121.223 -0.006 0.000 2.313 23 L HA 0.392 4.745 4.340 0.021 0.000 0.282 23 L C -0.594 176.271 176.870 -0.010 0.000 1.092 23 L CA -0.390 54.446 54.840 -0.007 0.000 0.831 23 L CB 0.566 42.619 42.059 -0.010 0.000 1.159 23 L HN 0.593 nan 8.230 nan 0.000 0.442 24 L N 6.099 127.316 121.223 -0.010 0.000 2.515 24 L HA 0.179 4.532 4.340 0.021 0.000 0.281 24 L C 0.281 177.141 176.870 -0.017 0.000 1.131 24 L CA 0.709 55.541 54.840 -0.013 0.000 0.905 24 L CB -0.594 41.456 42.059 -0.014 0.000 1.246 24 L HN 0.687 nan 8.230 nan 0.000 0.463 25 N N 1.077 119.767 118.700 -0.017 0.000 2.707 25 N HA 0.071 4.824 4.740 0.021 0.000 0.235 25 N C 1.102 176.601 175.510 -0.019 0.000 1.028 25 N CA 0.148 53.187 53.050 -0.019 0.000 0.906 25 N CB 0.712 39.187 38.487 -0.020 0.000 1.131 25 N HN 0.688 nan 8.380 nan 0.000 0.509 26 T N -0.673 113.869 114.554 -0.020 0.000 3.007 26 T HA -0.047 4.316 4.350 0.021 0.000 0.270 26 T C 1.638 176.328 174.700 -0.017 0.000 1.107 26 T CA 0.854 62.944 62.100 -0.016 0.000 1.118 26 T CB -0.071 68.788 68.868 -0.014 0.000 0.889 26 T HN 0.401 nan 8.240 nan 0.000 0.506 27 G N 0.498 109.284 108.800 -0.022 0.000 2.985 27 G HA2 0.504 4.476 3.960 0.021 0.000 0.209 27 G HA3 0.504 4.476 3.960 0.021 0.000 0.209 27 G C 0.392 175.276 174.900 -0.026 0.000 1.165 27 G CA 0.023 45.108 45.100 -0.025 0.000 0.776 27 G HN 0.826 nan 8.290 nan 0.000 0.541 28 A N 0.487 123.294 122.820 -0.022 0.000 2.287 28 A HA 0.530 4.863 4.320 0.021 0.000 0.317 28 A C 0.632 178.209 177.584 -0.011 0.000 1.220 28 A CA -0.537 51.487 52.037 -0.021 0.000 0.835 28 A CB 0.919 19.906 19.000 -0.021 0.000 1.180 28 A HN 0.058 nan 8.150 nan 0.000 0.500 29 D N 1.062 121.457 120.400 -0.008 0.000 2.219 29 D HA -0.050 4.603 4.640 0.021 0.000 0.205 29 D C -0.078 176.226 176.300 0.006 0.000 0.970 29 D CA 1.437 55.438 54.000 0.001 0.000 0.851 29 D CB 0.295 41.099 40.800 0.007 0.000 0.943 29 D HN 0.605 nan 8.370 nan 0.000 0.488 30 D N -0.477 119.926 120.400 0.006 0.000 2.450 30 D HA 0.293 4.945 4.640 0.021 0.000 0.238 30 D C -0.345 175.960 176.300 0.009 0.000 1.020 30 D CA -0.362 53.646 54.000 0.014 0.000 1.010 30 D CB 1.698 42.511 40.800 0.022 0.000 1.342 30 D HN -0.283 nan 8.370 nan 0.000 0.530 31 T N 0.460 115.023 114.554 0.016 0.000 2.794 31 T HA 0.508 4.871 4.350 0.021 0.000 0.280 31 T C -0.270 174.440 174.700 0.016 0.000 0.987 31 T CA -0.534 61.573 62.100 0.011 0.000 0.993 31 T CB 1.159 70.036 68.868 0.014 0.000 0.939 31 T HN 0.056 nan 8.240 nan 0.000 0.449 32 V N 5.011 124.928 119.914 0.006 0.000 2.577 32 V HA 0.505 4.638 4.120 0.021 0.000 0.303 32 V C -0.513 175.579 176.094 -0.004 0.000 1.042 32 V CA -0.911 61.393 62.300 0.006 0.000 0.872 32 V CB 1.637 33.459 31.823 -0.001 0.000 0.998 32 V HN 0.724 nan 8.190 nan 0.000 0.423 33 L N 3.024 124.243 121.223 -0.007 0.000 2.334 33 L HA 0.602 4.955 4.340 0.021 0.000 0.276 33 L C 0.330 177.184 176.870 -0.026 0.000 1.014 33 L CA -0.509 54.319 54.840 -0.020 0.000 0.815 33 L CB 2.161 44.201 42.059 -0.032 0.000 1.268 33 L HN 0.720 nan 8.230 nan 0.000 0.428 34 E N 2.104 122.288 120.200 -0.027 0.000 2.390 34 E HA -0.007 4.355 4.350 0.021 0.000 0.261 34 E C -0.214 176.361 176.600 -0.041 0.000 1.076 34 E CA -0.666 55.717 56.400 -0.030 0.000 0.905 34 E CB 0.746 30.431 29.700 -0.025 0.000 0.984 34 E HN 0.385 nan 8.360 nan 0.000 0.427 35 E N 2.600 122.773 120.200 -0.045 0.000 3.557 35 E HA -0.176 4.187 4.350 0.021 0.000 0.264 35 E C -0.332 176.228 176.600 -0.066 0.000 0.847 35 E CA 1.233 57.598 56.400 -0.059 0.000 0.966 35 E CB -0.293 29.375 29.700 -0.053 0.000 0.905 35 E HN 0.456 nan 8.360 nan 0.000 0.567 36 M N 1.930 121.474 119.600 -0.093 0.000 2.520 36 M HA 0.431 4.924 4.480 0.021 0.000 0.283 36 M C -1.136 175.072 176.300 -0.153 0.000 1.237 36 M CA -0.911 54.324 55.300 -0.108 0.000 0.885 36 M CB 1.762 34.297 32.600 -0.108 0.000 1.727 36 M HN -0.098 nan 8.290 nan 0.000 0.468 37 N N 2.272 120.891 118.700 -0.134 0.000 2.437 37 N HA 0.579 5.332 4.740 0.021 0.000 0.243 37 N C -1.521 173.858 175.510 -0.219 0.000 1.041 37 N CA -0.131 52.833 53.050 -0.144 0.000 0.940 37 N CB 0.834 39.280 38.487 -0.068 0.000 1.133 37 N HN 0.547 nan 8.380 nan 0.000 0.506 38 L N 3.607 124.571 121.223 -0.431 0.000 2.344 38 L HA 0.647 5.000 4.340 0.021 0.000 0.272 38 L C -1.743 174.975 176.870 -0.253 0.000 1.035 38 L CA -1.699 52.812 54.840 -0.548 0.000 0.807 38 L CB 1.573 42.918 42.059 -1.190 0.000 1.237 38 L HN 0.364 nan 8.230 nan 0.000 0.442 39 P HA 0.495 nan 4.420 nan 0.000 0.280 39 P C -0.348 177.104 177.300 0.253 0.000 1.272 39 P CA -0.061 63.103 63.100 0.108 0.000 0.819 39 P CB 1.667 33.399 31.700 0.053 0.000 1.122 40 G N -1.581 107.370 108.800 0.252 0.000 2.712 40 G HA2 0.245 4.218 3.960 0.021 0.000 0.683 40 G HA3 0.245 4.218 3.960 0.021 0.000 0.683 40 G C -0.351 174.717 174.900 0.280 0.000 1.320 40 G CA -0.266 44.979 45.100 0.243 0.000 0.847 40 G HN 0.696 nan 8.290 nan 0.000 0.553 41 K N 0.321 120.806 120.400 0.142 0.000 2.412 41 K HA 0.552 4.885 4.320 0.021 0.000 0.281 41 K C 0.456 177.058 176.600 0.002 0.000 1.027 41 K CA 0.820 57.124 56.287 0.028 0.000 0.989 41 K CB 0.249 32.731 32.500 -0.029 0.000 0.935 41 K HN 1.835 nan 8.250 nan 0.000 0.475 42 W N 2.063 123.189 121.300 -0.290 0.000 2.683 42 W HA 0.521 5.191 4.660 0.017 0.000 0.329 42 W C -0.526 175.808 176.519 -0.308 0.000 1.037 42 W CA -1.164 55.835 57.345 -0.577 0.000 1.232 42 W CB 0.813 29.588 29.460 -1.140 0.000 1.390 42 W HN 0.726 nan 8.180 nan 0.000 0.465 43 K N 3.900 124.326 120.400 0.044 0.000 2.164 43 K HA 0.617 4.950 4.320 0.021 0.000 0.258 43 K C -2.741 173.967 176.600 0.179 0.000 0.951 43 K CA -1.826 54.475 56.287 0.023 0.000 0.844 43 K CB 2.078 34.561 32.500 -0.028 0.000 1.099 43 K HN 0.030 nan 8.250 nan 0.000 0.435 44 P HA 0.081 nan 4.420 nan 0.000 0.271 44 P C -1.337 176.028 177.300 0.109 0.000 1.216 44 P CA -0.188 63.033 63.100 0.201 0.000 0.771 44 P CB 0.754 32.547 31.700 0.155 0.000 0.864 45 K N 2.566 123.029 120.400 0.107 0.000 2.536 45 K HA 0.578 4.911 4.320 0.021 0.000 0.269 45 K C -1.351 175.313 176.600 0.106 0.000 0.965 45 K CA -0.751 55.589 56.287 0.088 0.000 0.860 45 K CB 1.366 33.916 32.500 0.082 0.000 1.423 45 K HN 0.294 nan 8.250 nan 0.000 0.438 46 M N 4.639 124.316 119.600 0.128 0.000 2.364 46 M HA 0.455 4.948 4.480 0.021 0.000 0.334 46 M C -0.385 176.116 176.300 0.335 0.000 1.107 46 M CA -0.775 54.657 55.300 0.222 0.000 0.988 46 M CB 1.100 33.788 32.600 0.146 0.000 1.673 46 M HN 0.607 nan 8.290 nan 0.000 0.441 47 I N -0.408 120.350 120.570 0.312 0.000 2.582 47 I HA 0.957 5.140 4.170 0.021 0.000 0.292 47 I C -0.253 175.674 176.117 -0.316 0.000 1.066 47 I CA -0.707 60.658 61.300 0.108 0.000 1.053 47 I CB 2.275 40.289 38.000 0.022 0.000 1.241 47 I HN 0.640 nan 8.210 nan 0.000 0.421 48 G N 2.574 110.866 108.800 -0.846 0.000 2.511 48 G HA2 0.839 4.811 3.960 0.021 0.000 0.318 48 G HA3 0.839 4.811 3.960 0.021 0.000 0.318 48 G C -0.674 173.884 174.900 -0.570 0.000 1.210 48 G CA -0.543 43.761 45.100 -1.325 0.000 0.969 48 G HN 1.097 nan 8.290 nan 0.000 0.484 49 G N -0.981 107.553 108.800 -0.444 0.000 2.871 49 G HA2 0.436 4.408 3.960 0.021 0.000 0.282 49 G HA3 0.436 4.408 3.960 0.021 0.000 0.282 49 G C -0.935 173.861 174.900 -0.175 0.000 1.212 49 G CA -0.774 44.186 45.100 -0.234 0.000 0.812 49 G HN 0.525 nan 8.290 nan 0.000 0.547 50 I N 1.969 122.475 120.570 -0.107 0.000 2.662 50 I HA 0.303 4.486 4.170 0.021 0.000 0.285 50 I C 1.668 177.750 176.117 -0.059 0.000 1.161 50 I CA 2.035 63.295 61.300 -0.067 0.000 1.415 50 I CB -0.024 37.947 38.000 -0.049 0.000 1.385 50 I HN 1.393 nan 8.210 nan 0.000 0.552 51 G N 4.244 113.022 108.800 -0.037 0.000 2.279 51 G HA2 -0.033 3.940 3.960 0.021 0.000 0.223 51 G HA3 -0.033 3.940 3.960 0.021 0.000 0.223 51 G C 0.568 175.469 174.900 0.002 0.000 1.015 51 G CA -0.020 45.070 45.100 -0.017 0.000 0.621 51 G HN 1.560 nan 8.290 nan 0.000 0.506 52 G N -1.065 107.717 108.800 -0.031 0.000 2.236 52 G HA2 0.445 4.417 3.960 0.021 0.000 0.231 52 G HA3 0.445 4.417 3.960 0.021 0.000 0.231 52 G C -0.866 173.961 174.900 -0.123 0.000 1.334 52 G CA -0.081 45.038 45.100 0.031 0.000 1.137 52 G HN 1.047 nan 8.290 nan 0.000 0.482 53 F N 1.063 121.015 119.950 0.005 0.000 2.507 53 F HA 0.810 5.349 4.527 0.021 0.000 0.327 53 F C 0.939 176.743 175.800 0.006 0.000 1.068 53 F CA -0.621 57.383 58.000 0.006 0.000 0.965 53 F CB 1.858 40.863 39.000 0.008 0.000 1.192 53 F HN 0.629 nan 8.300 nan 0.000 0.476 54 I N -0.405 120.256 120.570 0.152 0.000 2.740 54 I HA 0.542 4.725 4.170 0.021 0.000 0.303 54 I C -0.926 175.264 176.117 0.123 0.000 1.044 54 I CA -1.005 60.359 61.300 0.107 0.000 1.064 54 I CB 2.092 40.116 38.000 0.040 0.000 1.249 54 I HN 0.395 nan 8.210 nan 0.000 0.433 55 K N 4.669 125.123 120.400 0.090 0.000 2.234 55 K HA 0.577 4.910 4.320 0.021 0.000 0.282 55 K C -0.796 175.834 176.600 0.050 0.000 1.039 55 K CA -0.373 55.963 56.287 0.082 0.000 0.928 55 K CB 1.555 34.098 32.500 0.072 0.000 1.039 55 K HN 0.683 nan 8.250 nan 0.000 0.470 56 V N 1.057 121.003 119.914 0.054 0.000 3.160 56 V HA 0.645 4.778 4.120 0.021 0.000 0.310 56 V C -1.079 175.027 176.094 0.020 0.000 1.181 56 V CA -1.253 61.059 62.300 0.021 0.000 1.047 56 V CB 1.879 33.722 31.823 0.034 0.000 1.068 56 V HN 0.766 nan 8.190 nan 0.000 0.441 57 R N 1.409 121.884 120.500 -0.042 0.000 2.393 57 R HA 0.549 4.902 4.340 0.021 0.000 0.310 57 R C -0.819 175.480 176.300 -0.003 0.000 0.968 57 R CA -0.535 55.524 56.100 -0.068 0.000 0.867 57 R CB 1.993 31.960 30.300 -0.555 0.000 1.124 57 R HN 0.896 nan 8.270 nan 0.000 0.450 58 Q N 3.120 122.928 119.800 0.012 0.000 2.303 58 Q HA 0.223 4.576 4.340 0.021 0.000 0.257 58 Q C -1.469 174.502 176.000 -0.047 0.000 0.941 58 Q CA -0.472 55.355 55.803 0.040 0.000 0.931 58 Q CB 0.815 29.586 28.738 0.054 0.000 1.215 58 Q HN 0.555 nan 8.270 nan 0.000 0.437 59 Y N 2.489 122.843 120.300 0.091 0.000 2.335 59 Y HA 0.288 4.849 4.550 0.018 0.000 0.338 59 Y C -0.197 175.742 175.900 0.065 0.000 0.977 59 Y CA -0.781 57.375 58.100 0.093 0.000 1.114 59 Y CB 1.566 40.064 38.460 0.064 0.000 1.182 59 Y HN 0.637 nan 8.280 nan 0.000 0.463 60 D N 1.951 122.474 120.400 0.206 0.000 2.340 60 D HA 0.125 4.778 4.640 0.021 0.000 0.251 60 D C -0.258 176.114 176.300 0.120 0.000 1.080 60 D CA -0.149 53.929 54.000 0.130 0.000 0.971 60 D CB 0.669 41.521 40.800 0.086 0.000 1.137 60 D HN 0.453 nan 8.370 nan 0.000 0.475 61 Q N 0.135 119.983 119.800 0.081 0.000 2.402 61 Q HA -0.193 4.160 4.340 0.021 0.000 0.356 61 Q C -0.611 175.424 176.000 0.059 0.000 1.344 61 Q CA 0.685 56.524 55.803 0.061 0.000 1.062 61 Q CB -0.977 27.793 28.738 0.052 0.000 1.268 61 Q HN 0.335 nan 8.270 nan 0.000 0.383 62 I N 1.866 122.470 120.570 0.056 0.000 2.330 62 I HA 0.268 4.451 4.170 0.021 0.000 0.289 62 I C -1.991 174.138 176.117 0.020 0.000 1.001 62 I CA -2.531 58.789 61.300 0.034 0.000 1.193 62 I CB 1.306 39.324 38.000 0.030 0.000 1.345 62 I HN -0.059 nan 8.210 nan 0.000 0.461 63 P HA 0.194 nan 4.420 nan 0.000 0.276 63 P C -0.715 176.587 177.300 0.004 0.000 1.243 63 P CA -0.130 62.975 63.100 0.010 0.000 0.768 63 P CB 0.772 32.476 31.700 0.007 0.000 0.856 64 V N 3.385 123.305 119.914 0.011 0.000 2.443 64 V HA 0.263 4.396 4.120 0.021 0.000 0.293 64 V C 0.181 176.287 176.094 0.019 0.000 1.021 64 V CA -0.647 61.658 62.300 0.009 0.000 0.848 64 V CB 1.518 33.346 31.823 0.009 0.000 0.998 64 V HN 0.477 nan 8.190 nan 0.000 0.424 65 E N 5.162 125.372 120.200 0.016 0.000 2.001 65 E HA 0.455 4.818 4.350 0.021 0.000 0.279 65 E C -0.923 175.697 176.600 0.035 0.000 1.045 65 E CA -0.363 56.053 56.400 0.027 0.000 0.833 65 E CB 0.642 30.351 29.700 0.014 0.000 1.077 65 E HN 0.674 nan 8.360 nan 0.000 0.397 66 I N 5.217 125.822 120.570 0.058 0.000 2.306 66 I HA 0.144 4.327 4.170 0.021 0.000 0.288 66 I C -0.127 176.054 176.117 0.106 0.000 1.036 66 I CA -0.630 60.706 61.300 0.060 0.000 1.221 66 I CB 0.843 38.869 38.000 0.043 0.000 1.385 66 I HN 0.727 nan 8.210 nan 0.000 0.472 67 C N 5.681 125.030 119.300 0.082 0.000 3.899 67 C HA -0.155 4.318 4.460 0.021 0.000 0.297 67 C C 1.673 176.745 174.990 0.137 0.000 1.371 67 C CA 0.625 59.707 59.018 0.107 0.000 2.088 67 C CB -2.578 25.235 27.740 0.122 0.000 1.346 67 C HN 1.286 nan 8.230 nan 0.000 0.658 68 G N -1.031 107.795 108.800 0.042 0.000 2.234 68 G HA2 -0.249 3.724 3.960 0.021 0.000 0.260 68 G HA3 -0.249 3.724 3.960 0.021 0.000 0.260 68 G C -0.065 174.733 174.900 -0.169 0.000 0.987 68 G CA 0.577 45.634 45.100 -0.071 0.000 0.625 68 G HN 0.876 nan 8.290 nan 0.000 0.532 69 H N 1.323 120.394 119.070 0.002 0.000 2.562 69 H HA 0.571 5.132 4.556 0.009 0.000 0.314 69 H C 0.678 176.008 175.328 0.002 0.000 1.079 69 H CA 0.377 56.426 56.048 0.002 0.000 1.349 69 H CB 1.237 31.000 29.762 0.003 0.000 1.432 69 H HN 0.572 nan 8.280 nan 0.000 0.479 70 K N 2.101 122.551 120.400 0.084 0.000 2.310 70 K HA 0.552 4.885 4.320 0.021 0.000 0.290 70 K C -0.141 176.494 176.600 0.059 0.000 1.077 70 K CA -0.335 55.982 56.287 0.050 0.000 0.922 70 K CB 0.214 32.728 32.500 0.024 0.000 1.057 70 K HN 0.742 nan 8.250 nan 0.000 0.479 71 A N 2.172 125.021 122.820 0.048 0.000 2.330 71 A HA 0.843 5.176 4.320 0.021 0.000 0.327 71 A C -0.868 176.733 177.584 0.029 0.000 1.155 71 A CA -0.624 51.436 52.037 0.039 0.000 0.803 71 A CB 0.834 19.854 19.000 0.034 0.000 1.208 71 A HN 1.144 nan 8.150 nan 0.000 0.477 72 I N 1.901 122.488 120.570 0.028 0.000 2.529 72 I HA 0.691 4.874 4.170 0.021 0.000 0.284 72 I C 0.102 176.236 176.117 0.030 0.000 1.088 72 I CA 0.627 61.944 61.300 0.027 0.000 1.062 72 I CB 1.418 39.434 38.000 0.026 0.000 1.218 72 I HN 1.052 nan 8.210 nan 0.000 0.442 73 G N 3.668 112.488 108.800 0.034 0.000 2.510 73 G HA2 0.314 4.286 3.960 0.021 0.000 0.277 73 G HA3 0.314 4.286 3.960 0.021 0.000 0.277 73 G C -1.189 173.742 174.900 0.052 0.000 1.223 73 G CA -0.506 44.617 45.100 0.039 0.000 0.887 73 G HN 0.343 nan 8.290 nan 0.000 0.485 74 T N 0.525 115.112 114.554 0.054 0.000 2.851 74 T HA 0.491 4.854 4.350 0.021 0.000 0.298 74 T C -0.322 174.422 174.700 0.074 0.000 0.977 74 T CA 0.183 62.326 62.100 0.072 0.000 1.126 74 T CB 1.138 70.043 68.868 0.062 0.000 0.916 74 T HN 0.480 nan 8.240 nan 0.000 0.529 75 V N 5.481 125.459 119.914 0.106 0.000 2.531 75 V HA 0.441 4.574 4.120 0.021 0.000 0.301 75 V C -0.233 175.943 176.094 0.138 0.000 1.034 75 V CA -0.859 61.495 62.300 0.091 0.000 0.865 75 V CB 1.650 33.507 31.823 0.056 0.000 0.995 75 V HN 0.707 nan 8.190 nan 0.000 0.424 76 L N 5.158 126.438 121.223 0.095 0.000 2.309 76 L HA 0.705 5.058 4.340 0.021 0.000 0.282 76 L C -0.645 176.273 176.870 0.081 0.000 1.036 76 L CA -0.851 54.051 54.840 0.104 0.000 0.806 76 L CB 1.853 43.951 42.059 0.065 0.000 1.220 76 L HN 0.312 nan 8.230 nan 0.000 0.429 77 V N 1.849 121.821 119.914 0.095 0.000 2.409 77 V HA 0.910 5.043 4.120 0.021 0.000 0.291 77 V C 0.335 176.421 176.094 -0.014 0.000 1.020 77 V CA -0.222 62.097 62.300 0.032 0.000 0.848 77 V CB 1.266 33.109 31.823 0.033 0.000 0.990 77 V HN 1.003 nan 8.190 nan 0.000 0.430 78 G N 4.988 113.775 108.800 -0.022 0.000 2.489 78 G HA2 0.520 4.493 3.960 0.021 0.000 0.305 78 G HA3 0.520 4.493 3.960 0.021 0.000 0.305 78 G C -3.130 171.757 174.900 -0.022 0.000 1.311 78 G CA -0.625 44.459 45.100 -0.026 0.000 0.813 78 G HN 0.388 nan 8.290 nan 0.000 0.480 79 P HA 0.184 nan 4.420 nan 0.000 0.226 79 P C -0.022 177.271 177.300 -0.011 0.000 1.783 79 P CA 0.269 63.361 63.100 -0.013 0.000 0.980 79 P CB 0.013 31.709 31.700 -0.007 0.000 1.967 80 T N 2.638 117.183 114.554 -0.014 0.000 2.771 80 T HA 0.256 4.619 4.350 0.021 0.000 0.291 80 T C -0.962 173.729 174.700 -0.016 0.000 0.954 80 T CA -2.085 60.005 62.100 -0.016 0.000 1.045 80 T CB 0.672 69.529 68.868 -0.017 0.000 0.917 80 T HN 0.080 nan 8.240 nan 0.000 0.484 81 P HA -0.052 nan 4.420 nan 0.000 0.217 81 P C 0.022 177.314 177.300 -0.013 0.000 1.148 81 P CA 0.828 63.920 63.100 -0.013 0.000 0.828 81 P CB 0.114 31.806 31.700 -0.013 0.000 0.783 82 V N -0.246 119.659 119.914 -0.014 0.000 2.925 82 V HA 0.251 4.383 4.120 0.021 0.000 0.311 82 V C -0.050 176.035 176.094 -0.014 0.000 1.104 82 V CA -1.107 61.185 62.300 -0.013 0.000 0.954 82 V CB 2.109 33.925 31.823 -0.012 0.000 1.022 82 V HN -0.073 nan 8.190 nan 0.000 0.427 83 N N 3.081 121.773 118.700 -0.014 0.000 2.497 83 N HA 0.427 5.180 4.740 0.021 0.000 0.268 83 N C -0.918 174.585 175.510 -0.012 0.000 1.171 83 N CA 0.141 53.182 53.050 -0.014 0.000 0.948 83 N CB 1.453 39.932 38.487 -0.014 0.000 1.069 83 N HN 0.530 nan 8.380 nan 0.000 0.460 84 I N 3.330 123.893 120.570 -0.012 0.000 2.389 84 I HA 0.263 4.445 4.170 0.021 0.000 0.288 84 I C -0.337 175.775 176.117 -0.008 0.000 0.999 84 I CA -0.801 60.492 61.300 -0.011 0.000 1.129 84 I CB 1.519 39.510 38.000 -0.015 0.000 1.288 84 I HN 0.172 nan 8.210 nan 0.000 0.444 85 I N 5.722 126.287 120.570 -0.008 0.000 2.297 85 I HA 0.350 4.533 4.170 0.021 0.000 0.291 85 I C 0.912 177.025 176.117 -0.007 0.000 1.033 85 I CA -0.203 61.094 61.300 -0.006 0.000 1.253 85 I CB 0.495 38.491 38.000 -0.006 0.000 1.396 85 I HN 0.583 nan 8.210 nan 0.000 0.476 86 G N 5.631 114.429 108.800 -0.004 0.000 2.547 86 G HA2 0.344 4.317 3.960 0.021 0.000 0.291 86 G HA3 0.344 4.317 3.960 0.021 0.000 0.291 86 G C 0.947 175.845 174.900 -0.004 0.000 1.211 86 G CA -0.558 44.540 45.100 -0.004 0.000 0.950 86 G HN 0.581 nan 8.290 nan 0.000 0.504 87 R N 0.125 120.623 120.500 -0.004 0.000 2.139 87 R HA -0.182 4.171 4.340 0.021 0.000 0.243 87 R C 2.469 178.769 176.300 0.001 0.000 1.145 87 R CA 1.670 57.768 56.100 -0.003 0.000 0.976 87 R CB -0.225 30.074 30.300 -0.002 0.000 0.866 87 R HN 0.742 nan 8.270 nan 0.000 0.449 88 N N 1.404 120.108 118.700 0.006 0.000 2.069 88 N HA -0.206 4.546 4.740 0.021 0.000 0.191 88 N C 1.747 177.262 175.510 0.009 0.000 1.031 88 N CA 1.634 54.691 53.050 0.011 0.000 0.852 88 N CB -0.550 37.948 38.487 0.018 0.000 1.018 88 N HN 0.275 nan 8.380 nan 0.000 0.423 89 L N 0.126 121.354 121.223 0.008 0.000 2.162 89 L HA 0.094 4.446 4.340 0.021 0.000 0.205 89 L C 2.697 179.563 176.870 -0.006 0.000 1.086 89 L CA 0.332 55.175 54.840 0.006 0.000 0.778 89 L CB -0.431 41.633 42.059 0.008 0.000 0.928 89 L HN 0.063 nan 8.230 nan 0.000 0.446 90 L N 0.179 121.395 121.223 -0.012 0.000 2.013 90 L HA -0.234 4.119 4.340 0.021 0.000 0.212 90 L C 2.869 179.722 176.870 -0.028 0.000 1.073 90 L CA 2.147 56.973 54.840 -0.025 0.000 0.753 90 L CB -1.076 40.971 42.059 -0.021 0.000 0.890 90 L HN 0.464 nan 8.230 nan 0.000 0.432 91 T N -3.481 111.063 114.554 -0.016 0.000 2.833 91 T HA -0.248 4.115 4.350 0.021 0.000 0.269 91 T C 1.754 176.446 174.700 -0.013 0.000 1.054 91 T CA 1.135 63.226 62.100 -0.014 0.000 1.135 91 T CB -0.299 68.566 68.868 -0.005 0.000 0.869 91 T HN 0.380 nan 8.240 nan 0.000 0.466 92 Q N 0.821 120.616 119.800 -0.007 0.000 2.167 92 Q HA 0.116 4.469 4.340 0.021 0.000 0.202 92 Q C 2.337 178.336 176.000 -0.002 0.000 0.970 92 Q CA 1.260 57.065 55.803 0.003 0.000 0.855 92 Q CB -0.390 28.357 28.738 0.014 0.000 0.911 92 Q HN 0.859 nan 8.270 nan 0.000 0.438 93 I N -3.987 116.559 120.570 -0.041 0.000 3.684 93 I HA 0.311 4.494 4.170 0.021 0.000 0.304 93 I C 0.842 176.848 176.117 -0.185 0.000 1.278 93 I CA 0.625 61.853 61.300 -0.120 0.000 1.272 93 I CB -0.112 37.780 38.000 -0.180 0.000 1.029 93 I HN 0.157 nan 8.210 nan 0.000 0.458 94 G N 1.359 110.106 108.800 -0.088 0.000 2.160 94 G HA2 -0.298 3.675 3.960 0.021 0.000 0.244 94 G HA3 -0.298 3.675 3.960 0.021 0.000 0.244 94 G C 0.207 175.061 174.900 -0.077 0.000 1.022 94 G CA 0.065 45.124 45.100 -0.068 0.000 0.741 94 G HN 0.581 nan 8.290 nan 0.000 0.508 95 C N 2.069 121.322 119.300 -0.079 0.000 2.514 95 C HA 0.795 5.268 4.460 0.021 0.000 0.392 95 C C 1.212 176.181 174.990 -0.035 0.000 1.294 95 C CA 0.781 59.761 59.018 -0.064 0.000 1.957 95 C CB -0.427 27.273 27.740 -0.066 0.000 2.541 95 C HN 1.016 nan 8.230 nan 0.000 0.569 96 T N 4.355 118.893 114.554 -0.026 0.000 2.916 96 T HA 0.663 5.026 4.350 0.021 0.000 0.292 96 T C -0.882 173.821 174.700 0.004 0.000 1.064 96 T CA -0.810 61.283 62.100 -0.011 0.000 1.011 96 T CB 1.094 69.953 68.868 -0.014 0.000 1.152 96 T HN 0.571 nan 8.240 nan 0.000 0.510 97 L N 1.676 122.915 121.223 0.026 0.000 2.307 97 L HA 0.590 4.942 4.340 0.021 0.000 0.284 97 L C -0.692 176.232 176.870 0.090 0.000 1.023 97 L CA -0.829 54.050 54.840 0.066 0.000 0.810 97 L CB 1.399 43.516 42.059 0.097 0.000 1.231 97 L HN 0.737 nan 8.230 nan 0.000 0.423 98 N N 3.372 122.139 118.700 0.112 0.000 2.352 98 N HA 0.703 5.456 4.740 0.021 0.000 0.291 98 N C -1.174 174.455 175.510 0.198 0.000 1.040 98 N CA -0.514 52.581 53.050 0.074 0.000 0.864 98 N CB 1.895 40.394 38.487 0.019 0.000 1.440 98 N HN 0.389 nan 8.380 nan 0.000 0.483 99 F N 0.000 119.929 119.950 -0.035 0.000 2.286 99 F HA 0.000 4.539 4.527 0.020 0.000 0.279 99 F CA 0.000 57.977 58.000 -0.038 0.000 1.383 99 F CB 0.000 38.971 39.000 -0.048 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574