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 1mtb_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL 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 0.000 177.297 177.300 -0.005 0.000 1.155 1 P CA 0.000 63.101 63.100 0.001 0.000 0.800 1 P CB 0.000 31.696 31.700 -0.006 0.000 0.726 2 Q N 0.665 120.466 119.800 0.002 0.000 2.310 2 Q HA 0.721 5.060 4.340 -0.002 0.000 0.270 2 Q C -1.500 174.502 176.000 0.003 0.000 1.025 2 Q CA -0.511 55.293 55.803 0.002 0.000 0.772 2 Q CB 1.035 29.780 28.738 0.012 0.000 1.253 2 Q HN 0.372 nan 8.270 nan 0.000 0.450 3 I N 3.787 124.352 120.570 -0.009 0.000 2.378 3 I HA 0.341 4.510 4.170 -0.002 0.000 0.291 3 I C 0.395 176.496 176.117 -0.026 0.000 0.992 3 I CA -0.862 60.433 61.300 -0.009 0.000 1.154 3 I CB 1.844 39.832 38.000 -0.019 0.000 1.315 3 I HN 0.716 nan 8.210 nan 0.000 0.448 4 T N 3.420 117.965 114.554 -0.014 0.000 2.816 4 T HA 0.490 4.839 4.350 -0.002 0.000 0.282 4 T C 0.496 175.113 174.700 -0.138 0.000 0.993 4 T CA -0.639 61.404 62.100 -0.095 0.000 0.994 4 T CB 1.354 70.210 68.868 -0.020 0.000 1.025 4 T HN 0.494 nan 8.240 nan 0.000 0.529 5 L N -0.367 120.667 121.223 -0.315 0.000 2.910 5 L HA 0.320 4.659 4.340 -0.002 0.000 0.252 5 L C 1.329 178.095 176.870 -0.173 0.000 1.195 5 L CA -0.589 54.115 54.840 -0.226 0.000 1.003 5 L CB -0.334 41.585 42.059 -0.234 0.000 1.328 5 L HN 0.761 nan 8.230 nan 0.000 0.540 6 W N 1.308 122.601 121.300 -0.012 0.000 2.338 6 W HA -0.149 4.509 4.660 -0.004 0.000 0.304 6 W C 1.776 178.287 176.519 -0.013 0.000 1.212 6 W CA 0.969 58.307 57.345 -0.012 0.000 1.264 6 W CB -0.181 29.273 29.460 -0.009 0.000 1.142 6 W HN 0.279 nan 8.180 nan 0.000 0.512 7 Q N 0.869 120.799 119.800 0.217 0.000 2.306 7 Q HA 0.501 4.840 4.340 -0.002 0.000 0.269 7 Q C -0.291 175.743 176.000 0.055 0.000 1.053 7 Q CA -1.017 54.856 55.803 0.117 0.000 0.879 7 Q CB 0.334 29.134 28.738 0.103 0.000 1.344 7 Q HN 0.164 nan 8.270 nan 0.000 0.464 8 R N 1.954 122.474 120.500 0.034 0.000 2.522 8 R HA 0.159 4.498 4.340 -0.002 0.000 0.284 8 R C -1.895 174.410 176.300 0.007 0.000 1.032 8 R CA -0.994 55.113 56.100 0.011 0.000 1.049 8 R CB 0.412 30.716 30.300 0.007 0.000 0.956 8 R HN 0.552 nan 8.270 nan 0.000 0.422 9 P HA 0.037 nan 4.420 nan 0.000 0.249 9 P C -0.735 176.558 177.300 -0.010 0.000 1.737 9 P CA 0.312 63.405 63.100 -0.010 0.000 1.128 9 P CB 0.118 31.804 31.700 -0.024 0.000 1.942 10 L N 3.437 124.658 121.223 -0.004 0.000 2.292 10 L HA 0.497 4.836 4.340 -0.002 0.000 0.284 10 L C 0.875 177.740 176.870 -0.007 0.000 1.065 10 L CA -0.821 54.016 54.840 -0.005 0.000 0.806 10 L CB 1.660 43.718 42.059 -0.001 0.000 1.175 10 L HN 0.123 nan 8.230 nan 0.000 0.431 11 V N -0.412 119.495 119.914 -0.011 0.000 3.160 11 V HA 0.608 4.727 4.120 -0.002 0.000 0.310 11 V C -0.186 175.902 176.094 -0.010 0.000 1.181 11 V CA -0.641 61.651 62.300 -0.013 0.000 1.047 11 V CB 2.011 33.820 31.823 -0.023 0.000 1.068 11 V HN 0.625 nan 8.190 nan 0.000 0.441 12 T N 3.848 118.398 114.554 -0.007 0.000 2.767 12 T HA 0.711 5.060 4.350 -0.002 0.000 0.288 12 T C -0.114 174.584 174.700 -0.004 0.000 0.963 12 T CA 0.026 62.123 62.100 -0.004 0.000 1.019 12 T CB 0.465 69.332 68.868 -0.000 0.000 0.923 12 T HN 0.948 nan 8.240 nan 0.000 0.468 13 I N -1.124 119.443 120.570 -0.005 0.000 2.646 13 I HA 0.940 5.109 4.170 -0.002 0.000 0.299 13 I C -0.154 175.961 176.117 -0.004 0.000 1.036 13 I CA -1.546 59.752 61.300 -0.003 0.000 1.074 13 I CB 1.792 39.788 38.000 -0.007 0.000 1.258 13 I HN 0.533 nan 8.210 nan 0.000 0.430 14 R N 5.372 125.872 120.500 -0.000 0.000 2.360 14 R HA 0.858 5.197 4.340 -0.002 0.000 0.318 14 R C -1.423 174.872 176.300 -0.008 0.000 0.950 14 R CA -0.498 55.600 56.100 -0.004 0.000 0.837 14 R CB 1.134 31.435 30.300 0.001 0.000 1.165 14 R HN 0.884 nan 8.270 nan 0.000 0.458 15 I N 0.671 121.230 120.570 -0.018 0.000 2.722 15 I HA 0.613 4.782 4.170 -0.002 0.000 0.295 15 I C 1.047 177.140 176.117 -0.039 0.000 1.161 15 I CA 0.146 61.429 61.300 -0.028 0.000 1.032 15 I CB 2.348 40.327 38.000 -0.035 0.000 1.244 15 I HN 1.025 nan 8.210 nan 0.000 0.421 16 G N 4.285 113.058 108.800 -0.045 0.000 2.212 16 G HA2 -0.186 3.773 3.960 -0.002 0.000 0.267 16 G HA3 -0.186 3.773 3.960 -0.002 0.000 0.267 16 G C 1.059 175.938 174.900 -0.036 0.000 1.002 16 G CA 0.632 45.701 45.100 -0.052 0.000 0.729 16 G HN 2.116 nan 8.290 nan 0.000 0.517 17 G N -2.235 106.550 108.800 -0.025 0.000 2.175 17 G HA2 -0.181 3.778 3.960 -0.002 0.000 0.244 17 G HA3 -0.181 3.778 3.960 -0.002 0.000 0.244 17 G C 0.087 174.977 174.900 -0.017 0.000 0.982 17 G CA 0.933 46.023 45.100 -0.018 0.000 0.641 17 G HN 1.155 nan 8.290 nan 0.000 0.527 18 Q N -0.573 119.214 119.800 -0.021 0.000 2.348 18 Q HA 0.728 5.067 4.340 -0.002 0.000 0.271 18 Q C -0.230 175.760 176.000 -0.016 0.000 1.067 18 Q CA -0.870 54.921 55.803 -0.019 0.000 0.839 18 Q CB 2.079 30.802 28.738 -0.025 0.000 1.354 18 Q HN 0.287 nan 8.270 nan 0.000 0.447 19 L N 1.703 122.918 121.223 -0.012 0.000 2.272 19 L HA 0.644 4.983 4.340 -0.002 0.000 0.289 19 L C 0.048 176.912 176.870 -0.011 0.000 1.032 19 L CA -0.412 54.422 54.840 -0.009 0.000 0.810 19 L CB 0.701 42.757 42.059 -0.005 0.000 1.205 19 L HN 0.634 nan 8.230 nan 0.000 0.422 20 K N 2.275 122.668 120.400 -0.012 0.000 2.400 20 K HA 0.638 4.957 4.320 -0.002 0.000 0.246 20 K C -0.661 175.933 176.600 -0.011 0.000 0.995 20 K CA -0.797 55.483 56.287 -0.013 0.000 0.840 20 K CB 1.561 34.050 32.500 -0.017 0.000 1.293 20 K HN 0.512 nan 8.250 nan 0.000 0.445 21 E N 0.825 121.019 120.200 -0.011 0.000 2.081 21 E HA 0.548 4.897 4.350 -0.002 0.000 0.281 21 E C -0.783 175.811 176.600 -0.011 0.000 0.986 21 E CA -0.489 55.906 56.400 -0.009 0.000 0.796 21 E CB 1.384 31.080 29.700 -0.007 0.000 1.085 21 E HN 0.753 nan 8.360 nan 0.000 0.398 22 A N 3.252 126.065 122.820 -0.012 0.000 2.356 22 A HA 0.589 4.908 4.320 -0.002 0.000 0.323 22 A C -0.941 176.635 177.584 -0.014 0.000 1.119 22 A CA -0.755 51.274 52.037 -0.013 0.000 0.790 22 A CB 1.089 20.081 19.000 -0.014 0.000 1.273 22 A HN 0.469 nan 8.150 nan 0.000 0.452 23 L N 1.547 122.761 121.223 -0.015 0.000 2.275 23 L HA 0.504 4.843 4.340 -0.002 0.000 0.288 23 L C -0.947 175.911 176.870 -0.020 0.000 1.046 23 L CA -0.458 54.372 54.840 -0.017 0.000 0.805 23 L CB 0.897 42.946 42.059 -0.017 0.000 1.193 23 L HN 0.563 nan 8.230 nan 0.000 0.426 24 L N 5.383 126.593 121.223 -0.022 0.000 2.361 24 L HA 0.271 4.610 4.340 -0.002 0.000 0.278 24 L C 0.079 176.934 176.870 -0.026 0.000 1.113 24 L CA 0.618 55.443 54.840 -0.026 0.000 0.849 24 L CB -0.026 42.014 42.059 -0.030 0.000 1.155 24 L HN 0.684 nan 8.230 nan 0.000 0.452 25 N N 0.519 119.205 118.700 -0.024 0.000 2.617 25 N HA 0.138 4.877 4.740 -0.002 0.000 0.263 25 N C 0.831 176.327 175.510 -0.023 0.000 1.074 25 N CA 0.031 53.066 53.050 -0.025 0.000 0.841 25 N CB 0.900 39.372 38.487 -0.024 0.000 1.221 25 N HN 0.718 nan 8.380 nan 0.000 0.529 26 T N -0.862 113.677 114.554 -0.025 0.000 3.072 26 T HA -0.004 4.345 4.350 -0.002 0.000 0.266 26 T C 1.531 176.219 174.700 -0.020 0.000 1.127 26 T CA 0.678 62.766 62.100 -0.020 0.000 1.107 26 T CB 0.019 68.876 68.868 -0.019 0.000 0.910 26 T HN 0.416 nan 8.240 nan 0.000 0.513 27 G N 0.411 109.196 108.800 -0.026 0.000 3.141 27 G HA2 0.554 4.513 3.960 -0.002 0.000 0.218 27 G HA3 0.554 4.513 3.960 -0.002 0.000 0.218 27 G C 0.280 175.163 174.900 -0.028 0.000 1.170 27 G CA -0.023 45.060 45.100 -0.028 0.000 0.769 27 G HN 0.797 nan 8.290 nan 0.000 0.546 28 A N 0.124 122.930 122.820 -0.024 0.000 2.318 28 A HA 0.565 4.884 4.320 -0.002 0.000 0.317 28 A C 0.583 178.158 177.584 -0.015 0.000 1.159 28 A CA -0.529 51.494 52.037 -0.024 0.000 0.799 28 A CB 1.158 20.144 19.000 -0.023 0.000 1.194 28 A HN 0.033 nan 8.150 nan 0.000 0.479 29 D N 0.949 121.341 120.400 -0.014 0.000 2.097 29 D HA -0.064 4.575 4.640 -0.002 0.000 0.197 29 D C 0.045 176.346 176.300 0.002 0.000 0.984 29 D CA 1.468 55.465 54.000 -0.004 0.000 0.826 29 D CB 0.235 41.035 40.800 -0.001 0.000 0.973 29 D HN 0.672 nan 8.370 nan 0.000 0.460 30 D N -0.037 120.364 120.400 0.001 0.000 2.442 30 D HA 0.259 4.898 4.640 -0.002 0.000 0.254 30 D C -0.232 176.071 176.300 0.005 0.000 1.069 30 D CA -0.201 53.804 54.000 0.009 0.000 1.017 30 D CB 1.297 42.105 40.800 0.015 0.000 1.172 30 D HN -0.217 nan 8.370 nan 0.000 0.561 31 T N 0.505 115.067 114.554 0.013 0.000 2.771 31 T HA 0.429 4.778 4.350 -0.002 0.000 0.281 31 T C -0.249 174.458 174.700 0.013 0.000 0.982 31 T CA -0.552 61.553 62.100 0.009 0.000 0.978 31 T CB 1.125 70.001 68.868 0.013 0.000 0.930 31 T HN 0.046 nan 8.240 nan 0.000 0.447 32 V N 5.489 125.404 119.914 0.003 0.000 2.444 32 V HA 0.528 4.647 4.120 -0.002 0.000 0.294 32 V C -0.332 175.759 176.094 -0.004 0.000 1.022 32 V CA -0.844 61.458 62.300 0.002 0.000 0.850 32 V CB 1.396 33.215 31.823 -0.007 0.000 0.992 32 V HN 0.723 nan 8.190 nan 0.000 0.426 33 L N 2.501 123.722 121.223 -0.004 0.000 2.330 33 L HA 0.730 5.069 4.340 -0.002 0.000 0.271 33 L C 0.780 177.639 176.870 -0.019 0.000 1.013 33 L CA -0.772 54.059 54.840 -0.014 0.000 0.816 33 L CB 1.481 43.527 42.059 -0.021 0.000 1.287 33 L HN 0.804 nan 8.230 nan 0.000 0.435 34 E N 1.040 121.226 120.200 -0.023 0.000 2.442 34 E HA -0.005 4.344 4.350 -0.002 0.000 0.262 34 E C 0.064 176.644 176.600 -0.032 0.000 1.004 34 E CA -0.383 56.002 56.400 -0.025 0.000 0.928 34 E CB 0.267 29.953 29.700 -0.023 0.000 0.937 34 E HN 0.603 nan 8.360 nan 0.000 0.446 35 E N 1.203 121.383 120.200 -0.033 0.000 2.820 35 E HA 0.097 4.446 4.350 -0.002 0.000 0.251 35 E C 0.075 176.647 176.600 -0.046 0.000 0.944 35 E CA 1.006 57.381 56.400 -0.043 0.000 0.955 35 E CB -0.453 29.222 29.700 -0.041 0.000 0.904 35 E HN 0.619 nan 8.360 nan 0.000 0.513 36 M N 2.280 121.844 119.600 -0.060 0.000 2.520 36 M HA 0.383 4.862 4.480 -0.002 0.000 0.283 36 M C -1.004 175.245 176.300 -0.085 0.000 1.237 36 M CA -0.730 54.529 55.300 -0.068 0.000 0.885 36 M CB 1.741 34.295 32.600 -0.076 0.000 1.727 36 M HN 0.253 nan 8.290 nan 0.000 0.468 37 N N 2.266 120.925 118.700 -0.069 0.000 2.663 37 N HA 0.407 5.146 4.740 -0.002 0.000 0.250 37 N C -1.389 174.068 175.510 -0.089 0.000 1.129 37 N CA -0.293 52.723 53.050 -0.055 0.000 0.995 37 N CB 0.507 38.982 38.487 -0.021 0.000 1.324 37 N HN 0.525 nan 8.380 nan 0.000 0.512 38 L N 3.412 124.524 121.223 -0.185 0.000 2.379 38 L HA 0.551 4.890 4.340 -0.002 0.000 0.269 38 L C -1.697 175.105 176.870 -0.114 0.000 1.084 38 L CA -1.707 52.957 54.840 -0.293 0.000 0.802 38 L CB 1.167 42.774 42.059 -0.753 0.000 1.175 38 L HN 0.387 nan 8.230 nan 0.000 0.448 39 P HA 0.530 nan 4.420 nan 0.000 0.284 39 P C -0.461 176.943 177.300 0.174 0.000 1.258 39 P CA -0.059 63.087 63.100 0.077 0.000 0.824 39 P CB 1.867 33.589 31.700 0.037 0.000 1.038 40 G N -0.944 108.007 108.800 0.252 0.000 2.440 40 G HA2 0.378 4.337 3.960 -0.002 0.000 0.684 40 G HA3 0.378 4.337 3.960 -0.002 0.000 0.684 40 G C -0.791 174.311 174.900 0.336 0.000 1.309 40 G CA -0.347 44.922 45.100 0.281 0.000 0.931 40 G HN 0.638 nan 8.290 nan 0.000 0.612 41 K N -0.008 120.500 120.400 0.180 0.000 2.185 41 K HA 0.736 5.055 4.320 -0.002 0.000 0.271 41 K C 0.210 176.818 176.600 0.013 0.000 1.013 41 K CA 0.536 56.833 56.287 0.016 0.000 0.943 41 K CB 0.728 33.198 32.500 -0.050 0.000 0.998 41 K HN 1.935 nan 8.250 nan 0.000 0.468 42 W N -1.408 119.763 121.300 -0.216 0.000 3.274 42 W HA 0.660 5.320 4.660 0.000 0.000 0.327 42 W C -0.441 175.930 176.519 -0.246 0.000 1.172 42 W CA -1.101 55.994 57.345 -0.416 0.000 1.217 42 W CB 0.135 29.012 29.460 -0.973 0.000 1.376 42 W HN 0.842 nan 8.180 nan 0.000 0.507 43 K N 2.922 123.354 120.400 0.052 0.000 2.098 43 K HA 0.739 5.058 4.320 -0.002 0.000 0.258 43 K C -2.981 173.777 176.600 0.264 0.000 0.973 43 K CA -1.537 54.766 56.287 0.027 0.000 0.898 43 K CB 0.427 32.924 32.500 -0.004 0.000 1.057 43 K HN 0.339 nan 8.250 nan 0.000 0.447 44 P HA 0.430 nan 4.420 nan 0.000 0.277 44 P C -0.906 176.475 177.300 0.135 0.000 1.240 44 P CA -0.427 62.832 63.100 0.266 0.000 0.798 44 P CB 0.859 32.688 31.700 0.215 0.000 0.979 45 K N 1.415 121.882 120.400 0.112 0.000 2.575 45 K HA 0.581 4.900 4.320 -0.002 0.000 0.279 45 K C -1.503 175.154 176.600 0.096 0.000 0.969 45 K CA -0.694 55.647 56.287 0.089 0.000 0.868 45 K CB 1.374 33.922 32.500 0.081 0.000 1.457 45 K HN 0.333 nan 8.250 nan 0.000 0.426 46 M N 4.400 124.073 119.600 0.122 0.000 2.253 46 M HA 0.452 4.931 4.480 -0.002 0.000 0.314 46 M C -0.557 175.923 176.300 0.300 0.000 1.019 46 M CA -0.674 54.750 55.300 0.205 0.000 0.932 46 M CB 0.931 33.628 32.600 0.162 0.000 1.606 46 M HN 0.568 nan 8.290 nan 0.000 0.430 47 I N -0.362 120.363 120.570 0.260 0.000 2.730 47 I HA 1.017 5.186 4.170 -0.002 0.000 0.298 47 I C -0.048 175.892 176.117 -0.294 0.000 1.089 47 I CA -0.784 60.556 61.300 0.066 0.000 1.041 47 I CB 2.362 40.360 38.000 -0.004 0.000 1.235 47 I HN 0.622 nan 8.210 nan 0.000 0.423 48 G N 1.802 110.115 108.800 -0.812 0.000 2.644 48 G HA2 0.885 4.844 3.960 -0.002 0.000 0.307 48 G HA3 0.885 4.844 3.960 -0.002 0.000 0.307 48 G C -0.693 173.887 174.900 -0.534 0.000 1.250 48 G CA -0.569 43.800 45.100 -1.218 0.000 0.996 48 G HN 1.149 nan 8.290 nan 0.000 0.489 49 G N -1.326 107.229 108.800 -0.407 0.000 2.500 49 G HA2 0.427 4.386 3.960 -0.002 0.000 0.299 49 G HA3 0.427 4.386 3.960 -0.002 0.000 0.299 49 G C -1.510 173.298 174.900 -0.153 0.000 1.242 49 G CA -0.732 44.240 45.100 -0.214 0.000 0.859 49 G HN 0.600 nan 8.290 nan 0.000 0.481 50 I N 1.627 122.140 120.570 -0.094 0.000 2.556 50 I HA 0.426 4.595 4.170 -0.002 0.000 0.284 50 I C 1.521 177.608 176.117 -0.051 0.000 1.114 50 I CA 1.942 63.206 61.300 -0.060 0.000 1.418 50 I CB 0.948 38.923 38.000 -0.042 0.000 1.394 50 I HN 1.639 nan 8.210 nan 0.000 0.552 51 G N 3.334 112.116 108.800 -0.029 0.000 2.217 51 G HA2 0.081 4.040 3.960 -0.002 0.000 0.246 51 G HA3 0.081 4.040 3.960 -0.002 0.000 0.246 51 G C 0.595 175.500 174.900 0.008 0.000 0.990 51 G CA -0.147 44.947 45.100 -0.011 0.000 0.627 51 G HN 1.683 nan 8.290 nan 0.000 0.522 52 G N -1.456 107.337 108.800 -0.012 0.000 2.298 52 G HA2 0.440 4.399 3.960 -0.002 0.000 0.309 52 G HA3 0.440 4.399 3.960 -0.002 0.000 0.309 52 G C -0.690 174.193 174.900 -0.028 0.000 1.279 52 G CA -0.167 44.973 45.100 0.068 0.000 1.042 52 G HN 1.045 nan 8.290 nan 0.000 0.480 53 F N 0.572 120.522 119.950 0.001 0.000 2.483 53 F HA 0.844 5.370 4.527 -0.002 0.000 0.329 53 F C 1.007 176.807 175.800 0.001 0.000 1.064 53 F CA -0.443 57.558 58.000 0.002 0.000 0.986 53 F CB 1.828 40.831 39.000 0.004 0.000 1.218 53 F HN 0.643 nan 8.300 nan 0.000 0.484 54 I N -1.666 119.008 120.570 0.174 0.000 2.769 54 I HA 0.809 4.978 4.170 -0.002 0.000 0.298 54 I C -0.727 175.451 176.117 0.103 0.000 1.128 54 I CA -1.258 60.101 61.300 0.100 0.000 1.031 54 I CB 1.506 39.529 38.000 0.039 0.000 1.235 54 I HN 0.512 nan 8.210 nan 0.000 0.423 55 K N 4.065 124.508 120.400 0.070 0.000 2.205 55 K HA 0.791 5.110 4.320 -0.002 0.000 0.279 55 K C -0.469 176.144 176.600 0.022 0.000 1.027 55 K CA 0.007 56.328 56.287 0.058 0.000 0.932 55 K CB 1.107 33.635 32.500 0.047 0.000 1.032 55 K HN 1.183 nan 8.250 nan 0.000 0.466 56 V N -1.575 118.350 119.914 0.018 0.000 3.130 56 V HA 0.745 4.864 4.120 -0.002 0.000 0.310 56 V C -0.635 175.427 176.094 -0.053 0.000 1.158 56 V CA -1.450 60.835 62.300 -0.024 0.000 1.029 56 V CB 2.047 33.872 31.823 0.002 0.000 1.057 56 V HN 0.849 nan 8.190 nan 0.000 0.436 57 R N 1.493 121.899 120.500 -0.157 0.000 2.346 57 R HA 0.522 4.861 4.340 -0.002 0.000 0.311 57 R C -0.617 175.609 176.300 -0.124 0.000 0.983 57 R CA -0.472 55.467 56.100 -0.269 0.000 0.880 57 R CB 1.766 31.507 30.300 -0.932 0.000 1.100 57 R HN 0.888 nan 8.270 nan 0.000 0.453 58 Q N 3.247 123.030 119.800 -0.028 0.000 2.278 58 Q HA 0.225 4.564 4.340 -0.002 0.000 0.257 58 Q C -1.485 174.474 176.000 -0.068 0.000 0.928 58 Q CA -0.481 55.328 55.803 0.011 0.000 0.932 58 Q CB 0.840 29.613 28.738 0.059 0.000 1.221 58 Q HN 0.540 nan 8.270 nan 0.000 0.434 59 Y N 2.257 122.627 120.300 0.116 0.000 2.364 59 Y HA 0.318 4.866 4.550 -0.003 0.000 0.340 59 Y C -0.167 175.779 175.900 0.076 0.000 0.975 59 Y CA -0.835 57.335 58.100 0.116 0.000 1.089 59 Y CB 1.599 40.111 38.460 0.087 0.000 1.192 59 Y HN 0.592 nan 8.280 nan 0.000 0.454 60 D N 1.895 122.419 120.400 0.207 0.000 2.332 60 D HA 0.153 4.792 4.640 -0.002 0.000 0.252 60 D C -0.408 175.961 176.300 0.115 0.000 1.050 60 D CA -0.412 53.666 54.000 0.129 0.000 0.970 60 D CB 1.029 41.881 40.800 0.087 0.000 1.141 60 D HN 0.575 nan 8.370 nan 0.000 0.485 61 Q N 0.021 119.869 119.800 0.080 0.000 2.426 61 Q HA -0.177 4.162 4.340 -0.002 0.000 0.359 61 Q C -0.556 175.479 176.000 0.058 0.000 1.381 61 Q CA 0.367 56.206 55.803 0.060 0.000 1.060 61 Q CB -0.769 27.999 28.738 0.050 0.000 1.253 61 Q HN 0.303 nan 8.270 nan 0.000 0.363 62 I N 1.304 121.908 120.570 0.056 0.000 2.315 62 I HA 0.273 4.442 4.170 -0.002 0.000 0.291 62 I C -2.001 174.128 176.117 0.020 0.000 1.006 62 I CA -2.597 58.723 61.300 0.032 0.000 1.265 62 I CB 0.837 38.850 38.000 0.021 0.000 1.387 62 I HN -0.018 nan 8.210 nan 0.000 0.475 63 P HA 0.222 nan 4.420 nan 0.000 0.276 63 P C -0.684 176.619 177.300 0.005 0.000 1.253 63 P CA -0.031 63.075 63.100 0.011 0.000 0.766 63 P CB 0.804 32.509 31.700 0.008 0.000 0.845 64 V N 3.391 123.312 119.914 0.011 0.000 2.656 64 V HA 0.373 4.492 4.120 -0.002 0.000 0.307 64 V C 0.026 176.131 176.094 0.019 0.000 1.051 64 V CA -0.637 61.668 62.300 0.009 0.000 0.893 64 V CB 2.281 34.109 31.823 0.008 0.000 0.999 64 V HN 0.436 nan 8.190 nan 0.000 0.426 65 E N 3.779 123.990 120.200 0.018 0.000 2.129 65 E HA 0.548 4.897 4.350 -0.002 0.000 0.268 65 E C -1.379 175.239 176.600 0.030 0.000 0.900 65 E CA -0.531 55.888 56.400 0.032 0.000 0.755 65 E CB 1.329 31.045 29.700 0.027 0.000 1.117 65 E HN 0.626 nan 8.360 nan 0.000 0.410 66 I N 3.834 124.430 120.570 0.043 0.000 2.312 66 I HA 0.151 4.320 4.170 -0.002 0.000 0.290 66 I C 0.204 176.330 176.117 0.015 0.000 1.008 66 I CA -0.762 60.546 61.300 0.014 0.000 1.226 66 I CB 1.192 39.186 38.000 -0.009 0.000 1.371 66 I HN 0.695 nan 8.210 nan 0.000 0.468 67 C N 6.307 125.611 119.300 0.006 0.000 3.409 67 C HA -0.179 4.280 4.460 -0.002 0.000 0.273 67 C C 1.689 176.729 174.990 0.083 0.000 1.375 67 C CA 1.024 60.050 59.018 0.013 0.000 2.175 67 C CB -2.489 25.230 27.740 -0.036 0.000 1.410 67 C HN 1.292 nan 8.230 nan 0.000 0.550 68 G N -1.023 107.836 108.800 0.098 0.000 2.417 68 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.233 68 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.233 68 G C 0.060 175.063 174.900 0.172 0.000 1.103 68 G CA 0.494 45.673 45.100 0.131 0.000 0.647 68 G HN 0.841 nan 8.290 nan 0.000 0.512 69 H N 1.781 120.852 119.070 0.001 0.000 2.615 69 H HA 0.548 5.103 4.556 -0.001 0.000 0.363 69 H C 0.651 175.980 175.328 0.001 0.000 1.148 69 H CA 0.517 56.566 56.048 0.002 0.000 1.401 69 H CB 0.882 30.645 29.762 0.002 0.000 1.461 69 H HN 0.705 nan 8.280 nan 0.000 0.588 70 K N 1.082 121.538 120.400 0.094 0.000 2.244 70 K HA 0.730 5.049 4.320 -0.002 0.000 0.260 70 K C -0.855 175.776 176.600 0.051 0.000 0.951 70 K CA -0.241 56.078 56.287 0.053 0.000 0.826 70 K CB 1.792 34.304 32.500 0.020 0.000 1.108 70 K HN 0.796 nan 8.250 nan 0.000 0.433 71 A N 1.100 123.945 122.820 0.043 0.000 2.564 71 A HA 0.955 5.274 4.320 -0.002 0.000 0.288 71 A C -1.245 176.356 177.584 0.027 0.000 1.164 71 A CA -0.652 51.406 52.037 0.036 0.000 0.712 71 A CB 1.275 20.299 19.000 0.039 0.000 1.303 71 A HN 1.422 nan 8.150 nan 0.000 0.418 72 I N -0.259 120.327 120.570 0.027 0.000 2.667 72 I HA 0.615 4.784 4.170 -0.002 0.000 0.288 72 I C -0.291 175.844 176.117 0.030 0.000 1.267 72 I CA 0.337 61.652 61.300 0.026 0.000 1.055 72 I CB 1.493 39.507 38.000 0.024 0.000 1.294 72 I HN 1.291 nan 8.210 nan 0.000 0.429 73 G N 3.936 112.757 108.800 0.035 0.000 2.570 73 G HA2 0.349 4.308 3.960 -0.002 0.000 0.310 73 G HA3 0.349 4.308 3.960 -0.002 0.000 0.310 73 G C -1.251 173.681 174.900 0.054 0.000 1.266 73 G CA -0.436 44.688 45.100 0.040 0.000 0.825 73 G HN 0.410 nan 8.290 nan 0.000 0.483 74 T N 0.292 114.881 114.554 0.057 0.000 2.884 74 T HA 0.498 4.847 4.350 -0.002 0.000 0.298 74 T C -0.329 174.417 174.700 0.077 0.000 0.998 74 T CA 0.116 62.261 62.100 0.076 0.000 1.124 74 T CB 1.317 70.225 68.868 0.066 0.000 0.931 74 T HN 0.555 nan 8.240 nan 0.000 0.531 75 V N 4.847 124.828 119.914 0.112 0.000 2.525 75 V HA 0.378 4.497 4.120 -0.002 0.000 0.299 75 V C -0.284 175.900 176.094 0.149 0.000 1.034 75 V CA -0.845 61.517 62.300 0.103 0.000 0.863 75 V CB 1.536 33.404 31.823 0.075 0.000 0.999 75 V HN 0.717 nan 8.190 nan 0.000 0.423 76 L N 5.175 126.456 121.223 0.096 0.000 2.307 76 L HA 0.690 5.029 4.340 -0.002 0.000 0.282 76 L C -0.523 176.390 176.870 0.071 0.000 1.051 76 L CA -0.703 54.189 54.840 0.088 0.000 0.804 76 L CB 1.735 43.824 42.059 0.050 0.000 1.197 76 L HN 0.335 nan 8.230 nan 0.000 0.431 77 V N 1.996 121.954 119.914 0.074 0.000 2.540 77 V HA 0.939 5.058 4.120 -0.002 0.000 0.302 77 V C 0.327 176.407 176.094 -0.024 0.000 1.035 77 V CA -0.237 62.081 62.300 0.030 0.000 0.873 77 V CB 1.505 33.367 31.823 0.066 0.000 0.992 77 V HN 1.002 nan 8.190 nan 0.000 0.428 78 G N 4.709 113.492 108.800 -0.029 0.000 2.428 78 G HA2 0.456 4.415 3.960 -0.002 0.000 0.304 78 G HA3 0.456 4.415 3.960 -0.002 0.000 0.304 78 G C -3.267 171.616 174.900 -0.028 0.000 1.303 78 G CA -0.773 44.304 45.100 -0.038 0.000 0.825 78 G HN 0.407 nan 8.290 nan 0.000 0.484 79 P HA 0.228 nan 4.420 nan 0.000 0.238 79 P C -0.268 177.024 177.300 -0.014 0.000 1.679 79 P CA 0.622 63.712 63.100 -0.017 0.000 1.080 79 P CB 0.205 31.899 31.700 -0.010 0.000 1.961 80 T N 1.464 116.008 114.554 -0.017 0.000 2.823 80 T HA 0.391 4.740 4.350 -0.002 0.000 0.279 80 T C -1.271 173.420 174.700 -0.016 0.000 0.998 80 T CA -2.323 59.767 62.100 -0.017 0.000 0.994 80 T CB 0.963 69.820 68.868 -0.018 0.000 0.960 80 T HN 0.052 nan 8.240 nan 0.000 0.448 81 P HA 0.197 nan 4.420 nan 0.000 0.223 81 P C 0.224 177.515 177.300 -0.014 0.000 1.151 81 P CA 0.714 63.805 63.100 -0.014 0.000 0.787 81 P CB -0.047 31.645 31.700 -0.013 0.000 0.788 82 V N -1.056 118.848 119.914 -0.016 0.000 3.147 82 V HA 0.430 4.549 4.120 -0.002 0.000 0.306 82 V C -0.829 175.255 176.094 -0.016 0.000 1.209 82 V CA -1.239 61.052 62.300 -0.015 0.000 1.023 82 V CB 1.669 33.483 31.823 -0.014 0.000 1.059 82 V HN -0.209 nan 8.190 nan 0.000 0.435 83 N N 2.583 121.273 118.700 -0.016 0.000 2.442 83 N HA 0.529 5.268 4.740 -0.002 0.000 0.265 83 N C -1.171 174.330 175.510 -0.015 0.000 1.138 83 N CA 0.129 53.170 53.050 -0.016 0.000 0.956 83 N CB 1.521 39.999 38.487 -0.016 0.000 1.067 83 N HN 0.577 nan 8.380 nan 0.000 0.474 84 I N 3.436 123.997 120.570 -0.015 0.000 2.355 84 I HA 0.321 4.490 4.170 -0.002 0.000 0.288 84 I C 0.309 176.419 176.117 -0.012 0.000 0.999 84 I CA -0.368 60.923 61.300 -0.016 0.000 1.163 84 I CB 0.924 38.913 38.000 -0.019 0.000 1.316 84 I HN 0.315 nan 8.210 nan 0.000 0.454 85 I N 6.207 126.769 120.570 -0.013 0.000 2.312 85 I HA 0.398 4.567 4.170 -0.002 0.000 0.291 85 I C 1.011 177.121 176.117 -0.011 0.000 1.031 85 I CA -0.110 61.184 61.300 -0.010 0.000 1.293 85 I CB 0.746 38.738 38.000 -0.012 0.000 1.403 85 I HN 0.670 nan 8.210 nan 0.000 0.484 86 G N 5.018 113.815 108.800 -0.006 0.000 2.537 86 G HA2 0.300 4.259 3.960 -0.002 0.000 0.297 86 G HA3 0.300 4.259 3.960 -0.002 0.000 0.297 86 G C 0.759 175.657 174.900 -0.003 0.000 1.310 86 G CA -0.534 44.563 45.100 -0.006 0.000 1.027 86 G HN 0.608 nan 8.290 nan 0.000 0.505 87 R N 0.138 120.637 120.500 -0.002 0.000 2.127 87 R HA -0.143 4.196 4.340 -0.002 0.000 0.238 87 R C 2.482 178.786 176.300 0.007 0.000 1.134 87 R CA 1.464 57.565 56.100 0.001 0.000 0.975 87 R CB -0.228 30.073 30.300 0.002 0.000 0.865 87 R HN 0.724 nan 8.270 nan 0.000 0.447 88 N N 1.370 120.076 118.700 0.010 0.000 2.137 88 N HA -0.218 4.521 4.740 -0.002 0.000 0.190 88 N C 1.606 177.126 175.510 0.016 0.000 1.017 88 N CA 1.616 54.675 53.050 0.015 0.000 0.859 88 N CB -0.381 38.117 38.487 0.019 0.000 1.002 88 N HN 0.300 nan 8.380 nan 0.000 0.428 89 L N -0.134 121.098 121.223 0.014 0.000 2.298 89 L HA 0.179 4.518 4.340 -0.002 0.000 0.209 89 L C 2.549 179.426 176.870 0.012 0.000 1.084 89 L CA 0.073 54.922 54.840 0.015 0.000 0.816 89 L CB -0.214 41.853 42.059 0.013 0.000 0.967 89 L HN 0.014 nan 8.230 nan 0.000 0.460 90 L N 0.104 121.329 121.223 0.005 0.000 2.079 90 L HA -0.199 4.140 4.340 -0.002 0.000 0.210 90 L C 2.809 179.683 176.870 0.007 0.000 1.081 90 L CA 1.926 56.766 54.840 -0.002 0.000 0.752 90 L CB -1.018 41.036 42.059 -0.008 0.000 0.896 90 L HN 0.453 nan 8.230 nan 0.000 0.433 91 T N -3.513 111.049 114.554 0.012 0.000 2.833 91 T HA -0.249 4.100 4.350 -0.002 0.000 0.269 91 T C 1.750 176.464 174.700 0.025 0.000 1.054 91 T CA 1.032 63.141 62.100 0.016 0.000 1.135 91 T CB -0.297 68.580 68.868 0.015 0.000 0.869 91 T HN 0.369 nan 8.240 nan 0.000 0.466 92 Q N 0.845 120.662 119.800 0.028 0.000 2.364 92 Q HA 0.137 4.476 4.340 -0.002 0.000 0.207 92 Q C 1.897 177.934 176.000 0.062 0.000 0.970 92 Q CA 0.948 56.774 55.803 0.038 0.000 0.888 92 Q CB -0.331 28.428 28.738 0.035 0.000 0.951 92 Q HN 0.863 nan 8.270 nan 0.000 0.469 93 I N -4.736 115.874 120.570 0.067 0.000 3.877 93 I HA 0.445 4.614 4.170 -0.002 0.000 0.332 93 I C 0.622 176.806 176.117 0.112 0.000 1.525 93 I CA -0.001 61.379 61.300 0.133 0.000 1.146 93 I CB 0.062 38.113 38.000 0.085 0.000 1.137 93 I HN 0.053 nan 8.210 nan 0.000 0.424 94 G N 1.745 110.586 108.800 0.069 0.000 2.283 94 G HA2 -0.333 3.626 3.960 -0.002 0.000 0.280 94 G HA3 -0.333 3.626 3.960 -0.002 0.000 0.280 94 G C 0.244 175.159 174.900 0.025 0.000 1.029 94 G CA 0.292 45.422 45.100 0.051 0.000 0.840 94 G HN 0.672 nan 8.290 nan 0.000 0.505 95 C N 1.585 120.888 119.300 0.005 0.000 2.527 95 C HA 0.840 5.299 4.460 -0.002 0.000 0.396 95 C C 1.102 176.091 174.990 -0.002 0.000 1.289 95 C CA 0.705 59.715 59.018 -0.012 0.000 2.047 95 C CB -0.110 27.613 27.740 -0.029 0.000 2.568 95 C HN 1.101 nan 8.230 nan 0.000 0.573 96 T N 4.532 119.086 114.554 -0.001 0.000 2.883 96 T HA 0.609 4.958 4.350 -0.002 0.000 0.296 96 T C -0.957 173.751 174.700 0.014 0.000 1.117 96 T CA -0.814 61.290 62.100 0.008 0.000 1.006 96 T CB 1.005 69.877 68.868 0.007 0.000 1.191 96 T HN 0.636 nan 8.240 nan 0.000 0.508 97 L N 1.525 122.768 121.223 0.033 0.000 2.317 97 L HA 0.634 4.973 4.340 -0.002 0.000 0.281 97 L C -0.775 176.151 176.870 0.094 0.000 1.024 97 L CA -0.911 53.968 54.840 0.065 0.000 0.810 97 L CB 1.541 43.653 42.059 0.089 0.000 1.240 97 L HN 0.784 nan 8.230 nan 0.000 0.427 98 N N 3.034 121.805 118.700 0.118 0.000 2.336 98 N HA 0.715 5.454 4.740 -0.002 0.000 0.290 98 N C -1.234 174.392 175.510 0.194 0.000 1.058 98 N CA -0.529 52.572 53.050 0.086 0.000 0.865 98 N CB 2.139 40.634 38.487 0.014 0.000 1.581 98 N HN 0.415 nan 8.380 nan 0.000 0.480 99 F N 0.000 119.929 119.950 -0.034 0.000 2.286 99 F HA 0.000 4.528 4.527 0.001 0.000 0.279 99 F CA 0.000 57.978 58.000 -0.037 0.000 1.383 99 F CB 0.000 38.972 39.000 -0.047 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574