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 4hvp_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIRIGGQLK EALLDTGADD TVLEEMNLPG KWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPVEIXGHK AIGTVLVGPT PVNIIGRNLL TQIGXTLNF 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 0.000 177.305 177.300 0.008 0.000 1.155 1 P CA 0.000 63.113 63.100 0.022 0.000 0.800 1 P CB 0.000 31.720 31.700 0.034 0.000 0.726 2 Q N 0.935 120.745 119.800 0.018 0.000 2.307 2 Q HA 0.696 5.060 4.340 0.040 0.000 0.262 2 Q C -1.158 174.858 176.000 0.026 0.000 0.961 2 Q CA -0.670 55.143 55.803 0.017 0.000 0.882 2 Q CB 1.061 29.813 28.738 0.023 0.000 1.264 2 Q HN 0.417 nan 8.270 nan 0.000 0.446 3 I N 3.229 123.810 120.570 0.018 0.000 2.433 3 I HA 0.328 4.522 4.170 0.040 0.000 0.292 3 I C 0.123 176.251 176.117 0.018 0.000 1.001 3 I CA -0.813 60.502 61.300 0.024 0.000 1.119 3 I CB 2.109 40.116 38.000 0.012 0.000 1.289 3 I HN 0.679 nan 8.210 nan 0.000 0.438 4 T N 3.446 118.026 114.554 0.043 0.000 2.922 4 T HA 0.513 4.887 4.350 0.040 0.000 0.285 4 T C 0.417 175.069 174.700 -0.079 0.000 1.005 4 T CA -0.707 61.400 62.100 0.012 0.000 1.061 4 T CB 1.260 70.242 68.868 0.189 0.000 1.007 4 T HN 0.474 nan 8.240 nan 0.000 0.502 5 L N 0.863 121.913 121.223 -0.288 0.000 2.728 5 L HA 0.294 4.658 4.340 0.040 0.000 0.235 5 L C 0.879 177.544 176.870 -0.342 0.000 1.197 5 L CA -0.517 54.152 54.840 -0.286 0.000 0.992 5 L CB -0.469 41.428 42.059 -0.269 0.000 1.263 5 L HN 0.774 nan 8.230 nan 0.000 0.484 6 W N -0.445 120.854 121.300 -0.000 0.000 2.519 6 W HA 0.029 4.715 4.660 0.042 0.000 0.266 6 W C 1.536 178.053 176.519 -0.003 0.000 1.253 6 W CA 0.074 57.418 57.345 -0.002 0.000 1.274 6 W CB 0.096 29.555 29.460 -0.002 0.000 1.114 6 W HN 0.130 nan 8.180 nan 0.000 0.596 7 Q N 0.545 120.438 119.800 0.154 0.000 2.445 7 Q HA 0.310 4.674 4.340 0.040 0.000 0.281 7 Q C -0.174 175.848 176.000 0.036 0.000 1.101 7 Q CA -0.885 54.976 55.803 0.095 0.000 0.833 7 Q CB 1.397 30.195 28.738 0.100 0.000 1.416 7 Q HN -0.063 nan 8.270 nan 0.000 0.451 8 R N 1.771 122.286 120.500 0.025 0.000 2.538 8 R HA 0.091 4.455 4.340 0.040 0.000 0.282 8 R C -1.899 174.406 176.300 0.007 0.000 1.009 8 R CA -1.063 55.041 56.100 0.007 0.000 1.063 8 R CB 0.089 30.393 30.300 0.007 0.000 0.945 8 R HN 0.322 nan 8.270 nan 0.000 0.414 9 P HA 0.077 nan 4.420 nan 0.000 0.237 9 P C -0.845 176.456 177.300 0.001 0.000 1.788 9 P CA -0.135 62.964 63.100 -0.002 0.000 1.061 9 P CB 0.086 31.778 31.700 -0.014 0.000 1.967 10 L N 2.854 124.081 121.223 0.007 0.000 2.282 10 L HA 0.424 4.788 4.340 0.040 0.000 0.288 10 L C -0.055 176.821 176.870 0.010 0.000 1.033 10 L CA -0.353 54.491 54.840 0.006 0.000 0.807 10 L CB 1.775 43.839 42.059 0.007 0.000 1.209 10 L HN -0.016 nan 8.230 nan 0.000 0.423 11 V N 1.879 121.799 119.914 0.009 0.000 3.001 11 V HA 0.612 4.757 4.120 0.040 0.000 0.314 11 V C -0.395 175.706 176.094 0.011 0.000 1.099 11 V CA -0.677 61.632 62.300 0.014 0.000 0.989 11 V CB 2.840 34.672 31.823 0.016 0.000 1.040 11 V HN 0.839 nan 8.190 nan 0.000 0.434 12 T N 3.058 117.620 114.554 0.013 0.000 2.837 12 T HA 0.745 5.119 4.350 0.040 0.000 0.285 12 T C -0.389 174.317 174.700 0.011 0.000 0.984 12 T CA -0.336 61.769 62.100 0.008 0.000 1.049 12 T CB 1.080 69.951 68.868 0.005 0.000 0.947 12 T HN 0.733 nan 8.240 nan 0.000 0.472 13 I N -0.442 120.131 120.570 0.005 0.000 2.689 13 I HA 0.696 4.891 4.170 0.040 0.000 0.299 13 I C -0.746 175.368 176.117 -0.004 0.000 1.059 13 I CA -1.523 59.779 61.300 0.004 0.000 1.055 13 I CB 2.231 40.232 38.000 0.002 0.000 1.243 13 I HN 0.449 nan 8.210 nan 0.000 0.425 14 R N 5.003 125.500 120.500 -0.006 0.000 2.346 14 R HA 0.568 4.932 4.340 0.040 0.000 0.311 14 R C -0.633 175.657 176.300 -0.017 0.000 0.983 14 R CA -0.607 55.486 56.100 -0.012 0.000 0.880 14 R CB 1.950 32.243 30.300 -0.012 0.000 1.100 14 R HN 0.700 nan 8.270 nan 0.000 0.453 15 I N 0.946 121.501 120.570 -0.025 0.000 3.531 15 I HA 0.242 4.437 4.170 0.040 0.000 0.341 15 I C 0.402 176.497 176.117 -0.037 0.000 1.550 15 I CA -0.264 61.015 61.300 -0.035 0.000 1.087 15 I CB 1.120 39.090 38.000 -0.050 0.000 1.408 15 I HN 0.845 nan 8.210 nan 0.000 0.484 16 G N 1.048 109.833 108.800 -0.025 0.000 3.144 16 G HA2 0.207 4.191 3.960 0.040 0.000 0.247 16 G HA3 0.207 4.191 3.960 0.040 0.000 0.247 16 G C 0.605 175.491 174.900 -0.022 0.000 0.899 16 G CA -0.075 45.013 45.100 -0.021 0.000 0.822 16 G HN 1.121 nan 8.290 nan 0.000 0.362 17 G N 2.158 110.948 108.800 -0.017 0.000 4.794 17 G HA2 0.084 4.068 3.960 0.040 0.000 0.275 17 G HA3 0.084 4.068 3.960 0.040 0.000 0.275 17 G C 0.589 175.479 174.900 -0.017 0.000 1.648 17 G CA 0.919 46.009 45.100 -0.015 0.000 1.154 17 G HN 2.314 nan 8.290 nan 0.000 0.680 18 Q N 1.539 121.327 119.800 -0.021 0.000 2.368 18 Q HA 0.755 5.120 4.340 0.040 0.000 0.237 18 Q C -0.061 175.927 176.000 -0.019 0.000 0.987 18 Q CA -0.248 55.543 55.803 -0.020 0.000 0.896 18 Q CB 0.965 29.689 28.738 -0.024 0.000 1.241 18 Q HN 0.673 nan 8.270 nan 0.000 0.485 19 L N 1.199 122.412 121.223 -0.016 0.000 2.307 19 L HA 0.597 4.962 4.340 0.040 0.000 0.284 19 L C -0.058 176.804 176.870 -0.014 0.000 1.023 19 L CA -0.781 54.051 54.840 -0.013 0.000 0.810 19 L CB 1.376 43.430 42.059 -0.009 0.000 1.231 19 L HN 0.552 nan 8.230 nan 0.000 0.423 20 K N 1.585 121.977 120.400 -0.013 0.000 2.439 20 K HA 0.529 4.873 4.320 0.040 0.000 0.260 20 K C -1.294 175.301 176.600 -0.008 0.000 1.032 20 K CA -0.971 55.308 56.287 -0.014 0.000 0.882 20 K CB 2.134 34.622 32.500 -0.020 0.000 1.420 20 K HN 0.276 nan 8.250 nan 0.000 0.455 21 E N 0.379 120.574 120.200 -0.008 0.000 2.145 21 E HA 0.609 4.983 4.350 0.040 0.000 0.270 21 E C -1.550 175.046 176.600 -0.007 0.000 0.906 21 E CA -0.410 55.987 56.400 -0.005 0.000 0.761 21 E CB 1.507 31.204 29.700 -0.004 0.000 1.116 21 E HN 0.633 nan 8.360 nan 0.000 0.408 22 A N 3.959 126.776 122.820 -0.005 0.000 2.469 22 A HA 0.631 4.976 4.320 0.040 0.000 0.299 22 A C -1.642 175.939 177.584 -0.005 0.000 1.098 22 A CA -0.771 51.262 52.037 -0.007 0.000 0.737 22 A CB 1.300 20.296 19.000 -0.007 0.000 1.312 22 A HN 0.576 nan 8.150 nan 0.000 0.414 23 L N 2.298 123.516 121.223 -0.008 0.000 2.280 23 L HA 0.426 4.790 4.340 0.040 0.000 0.287 23 L C -0.862 176.002 176.870 -0.011 0.000 1.023 23 L CA -0.498 54.336 54.840 -0.009 0.000 0.819 23 L CB 0.747 42.799 42.059 -0.012 0.000 1.212 23 L HN 0.728 nan 8.230 nan 0.000 0.420 24 L N 5.093 126.310 121.223 -0.010 0.000 2.530 24 L HA 0.096 4.460 4.340 0.040 0.000 0.273 24 L C -0.281 176.579 176.870 -0.016 0.000 1.141 24 L CA 0.336 55.168 54.840 -0.013 0.000 0.905 24 L CB 0.115 42.166 42.059 -0.014 0.000 1.202 24 L HN 0.539 nan 8.230 nan 0.000 0.473 25 D N 1.842 122.232 120.400 -0.016 0.000 2.473 25 D HA 0.139 4.803 4.640 0.040 0.000 0.253 25 D C 0.827 177.116 176.300 -0.017 0.000 1.233 25 D CA -0.429 53.560 54.000 -0.019 0.000 0.908 25 D CB 1.713 42.501 40.800 -0.020 0.000 1.170 25 D HN 0.330 nan 8.370 nan 0.000 0.558 26 T N 1.788 116.332 114.554 -0.017 0.000 2.849 26 T HA -0.029 4.345 4.350 0.040 0.000 0.270 26 T C 1.599 176.292 174.700 -0.012 0.000 1.066 26 T CA 1.533 63.625 62.100 -0.013 0.000 1.130 26 T CB 0.011 68.872 68.868 -0.012 0.000 0.864 26 T HN 0.540 nan 8.240 nan 0.000 0.481 27 G N 0.038 108.828 108.800 -0.017 0.000 2.985 27 G HA2 0.468 4.452 3.960 0.040 0.000 0.209 27 G HA3 0.468 4.452 3.960 0.040 0.000 0.209 27 G C 0.202 175.088 174.900 -0.022 0.000 1.165 27 G CA 0.263 45.351 45.100 -0.020 0.000 0.776 27 G HN 0.601 nan 8.290 nan 0.000 0.541 28 A N 0.139 122.948 122.820 -0.019 0.000 2.331 28 A HA 0.575 4.919 4.320 0.040 0.000 0.320 28 A C 0.503 178.079 177.584 -0.013 0.000 1.138 28 A CA -0.524 51.501 52.037 -0.021 0.000 0.790 28 A CB 1.234 20.221 19.000 -0.023 0.000 1.206 28 A HN 0.005 nan 8.150 nan 0.000 0.470 29 D N 0.843 121.236 120.400 -0.012 0.000 2.097 29 D HA -0.054 4.610 4.640 0.040 0.000 0.197 29 D C 0.164 176.464 176.300 0.001 0.000 0.984 29 D CA 1.548 55.546 54.000 -0.003 0.000 0.826 29 D CB 0.204 41.005 40.800 0.002 0.000 0.973 29 D HN 0.650 nan 8.370 nan 0.000 0.460 30 D N -0.289 120.111 120.400 -0.001 0.000 2.494 30 D HA 0.262 4.926 4.640 0.040 0.000 0.259 30 D C -0.283 176.018 176.300 0.002 0.000 1.109 30 D CA -0.227 53.776 54.000 0.005 0.000 1.040 30 D CB 1.358 42.166 40.800 0.013 0.000 1.175 30 D HN -0.199 nan 8.370 nan 0.000 0.584 31 T N 0.525 115.084 114.554 0.008 0.000 2.749 31 T HA 0.410 4.784 4.350 0.040 0.000 0.287 31 T C -0.472 174.229 174.700 0.003 0.000 0.970 31 T CA -0.490 61.612 62.100 0.004 0.000 0.980 31 T CB 1.090 69.963 68.868 0.007 0.000 0.924 31 T HN 0.118 nan 8.240 nan 0.000 0.456 32 V N 5.596 125.506 119.914 -0.007 0.000 2.638 32 V HA 0.729 4.873 4.120 0.040 0.000 0.306 32 V C -1.788 174.295 176.094 -0.018 0.000 1.052 32 V CA -0.820 61.474 62.300 -0.011 0.000 0.885 32 V CB 1.650 33.465 31.823 -0.014 0.000 0.999 32 V HN 0.625 nan 8.190 nan 0.000 0.424 33 L N 4.991 126.200 121.223 -0.023 0.000 2.341 33 L HA 0.614 4.978 4.340 0.040 0.000 0.267 33 L C 0.215 177.063 176.870 -0.037 0.000 1.009 33 L CA -0.418 54.403 54.840 -0.032 0.000 0.819 33 L CB 2.113 44.147 42.059 -0.042 0.000 1.323 33 L HN 0.874 nan 8.230 nan 0.000 0.425 34 E N 0.671 120.849 120.200 -0.037 0.000 2.418 34 E HA 0.072 4.446 4.350 0.040 0.000 0.261 34 E C -0.328 176.245 176.600 -0.046 0.000 1.070 34 E CA -0.590 55.788 56.400 -0.037 0.000 0.931 34 E CB 0.534 30.215 29.700 -0.031 0.000 0.954 34 E HN 0.326 nan 8.360 nan 0.000 0.439 35 E N 2.526 122.699 120.200 -0.045 0.000 2.493 35 E HA -0.031 4.343 4.350 0.040 0.000 0.255 35 E C -0.472 176.097 176.600 -0.052 0.000 0.999 35 E CA 0.536 56.904 56.400 -0.053 0.000 0.934 35 E CB 0.132 29.801 29.700 -0.051 0.000 0.940 35 E HN 0.580 nan 8.360 nan 0.000 0.473 36 M N 2.270 121.830 119.600 -0.067 0.000 2.644 36 M HA 0.453 4.957 4.480 0.040 0.000 0.273 36 M C -1.146 175.099 176.300 -0.092 0.000 1.253 36 M CA -1.047 54.209 55.300 -0.074 0.000 0.852 36 M CB 1.489 34.037 32.600 -0.086 0.000 1.708 36 M HN -0.080 nan 8.290 nan 0.000 0.471 37 N N 0.920 119.574 118.700 -0.076 0.000 2.479 37 N HA 0.801 5.565 4.740 0.040 0.000 0.285 37 N C -1.600 173.822 175.510 -0.146 0.000 1.075 37 N CA -0.178 52.835 53.050 -0.062 0.000 0.967 37 N CB 1.333 39.818 38.487 -0.004 0.000 1.137 37 N HN 0.555 nan 8.380 nan 0.000 0.472 38 L N 1.891 122.992 121.223 -0.204 0.000 2.376 38 L HA 0.621 4.985 4.340 0.040 0.000 0.258 38 L C -2.192 174.649 176.870 -0.048 0.000 1.013 38 L CA -1.820 52.841 54.840 -0.297 0.000 0.822 38 L CB 2.288 43.894 42.059 -0.756 0.000 1.388 38 L HN 0.447 nan 8.230 nan 0.000 0.413 39 P HA 0.431 nan 4.420 nan 0.000 0.284 39 P C -0.527 176.871 177.300 0.162 0.000 1.343 39 P CA 0.040 63.186 63.100 0.077 0.000 0.826 39 P CB 1.123 32.844 31.700 0.034 0.000 0.956 40 G N 1.691 110.657 108.800 0.277 0.000 2.321 40 G HA2 0.382 4.366 3.960 0.040 0.000 0.296 40 G HA3 0.382 4.366 3.960 0.040 0.000 0.296 40 G C -2.001 173.060 174.900 0.267 0.000 1.287 40 G CA -0.619 44.680 45.100 0.332 0.000 0.846 40 G HN 0.569 nan 8.290 nan 0.000 0.508 41 K N 0.199 120.691 120.400 0.154 0.000 2.259 41 K HA 0.651 4.995 4.320 0.040 0.000 0.252 41 K C -1.047 175.511 176.600 -0.070 0.000 0.936 41 K CA -0.936 55.349 56.287 -0.004 0.000 0.810 41 K CB 1.662 34.153 32.500 -0.015 0.000 1.143 41 K HN 0.916 nan 8.250 nan 0.000 0.427 42 W N 2.842 123.980 121.300 -0.269 0.000 3.062 42 W HA 0.566 5.243 4.660 0.028 0.000 0.336 42 W C -1.392 174.995 176.519 -0.221 0.000 1.224 42 W CA -0.893 56.206 57.345 -0.409 0.000 1.159 42 W CB 0.818 29.776 29.460 -0.836 0.000 1.454 42 W HN 0.360 nan 8.180 nan 0.000 0.569 43 K N 1.813 122.362 120.400 0.247 0.000 2.427 43 K HA 0.481 4.825 4.320 0.040 0.000 0.252 43 K C -3.003 173.862 176.600 0.442 0.000 0.931 43 K CA -2.160 54.236 56.287 0.181 0.000 0.793 43 K CB 2.207 34.734 32.500 0.044 0.000 1.211 43 K HN 0.097 nan 8.250 nan 0.000 0.426 44 P HA 0.367 nan 4.420 nan 0.000 0.281 44 P C -0.953 176.447 177.300 0.166 0.000 1.252 44 P CA -0.464 62.849 63.100 0.354 0.000 0.778 44 P CB 0.847 32.751 31.700 0.340 0.000 0.895 45 K N 2.061 122.534 120.400 0.122 0.000 2.466 45 K HA 0.677 5.021 4.320 0.040 0.000 0.260 45 K C -0.573 176.082 176.600 0.092 0.000 1.011 45 K CA -0.562 55.781 56.287 0.092 0.000 0.871 45 K CB 1.827 34.376 32.500 0.081 0.000 1.404 45 K HN 0.395 nan 8.250 nan 0.000 0.450 46 M N 2.594 122.262 119.600 0.114 0.000 2.321 46 M HA 0.563 5.067 4.480 0.040 0.000 0.315 46 M C -0.802 175.626 176.300 0.213 0.000 1.052 46 M CA -0.825 54.580 55.300 0.174 0.000 0.936 46 M CB 1.468 34.188 32.600 0.198 0.000 1.639 46 M HN 0.594 nan 8.290 nan 0.000 0.433 47 I N -0.931 119.728 120.570 0.149 0.000 3.108 47 I HA 1.077 5.271 4.170 0.040 0.000 0.312 47 I C -0.327 175.614 176.117 -0.293 0.000 1.095 47 I CA -0.872 60.436 61.300 0.013 0.000 1.000 47 I CB 2.300 40.286 38.000 -0.023 0.000 1.229 47 I HN 0.648 nan 8.210 nan 0.000 0.454 48 G N 0.238 108.759 108.800 -0.464 0.000 2.605 48 G HA2 0.790 4.774 3.960 0.040 0.000 0.296 48 G HA3 0.790 4.774 3.960 0.040 0.000 0.296 48 G C -1.027 173.653 174.900 -0.368 0.000 1.304 48 G CA -0.592 44.051 45.100 -0.762 0.000 0.941 48 G HN 1.104 nan 8.290 nan 0.000 0.475 49 G N -1.168 107.446 108.800 -0.310 0.000 2.870 49 G HA2 0.480 4.464 3.960 0.040 0.000 0.299 49 G HA3 0.480 4.464 3.960 0.040 0.000 0.299 49 G C 1.080 175.892 174.900 -0.147 0.000 1.324 49 G CA -0.086 44.910 45.100 -0.174 0.000 0.808 49 G HN 1.033 nan 8.290 nan 0.000 0.535 50 I N -1.668 118.847 120.570 -0.092 0.000 2.394 50 I HA 0.093 4.287 4.170 0.040 0.000 0.251 50 I C 1.951 178.038 176.117 -0.051 0.000 1.136 50 I CA 1.738 63.001 61.300 -0.063 0.000 1.425 50 I CB -0.357 37.618 38.000 -0.043 0.000 1.079 50 I HN 0.444 nan 8.210 nan 0.000 0.425 51 G N 0.469 109.236 108.800 -0.055 0.000 2.777 51 G HA2 0.486 4.470 3.960 0.040 0.000 0.211 51 G HA3 0.486 4.470 3.960 0.040 0.000 0.211 51 G C 0.673 175.561 174.900 -0.020 0.000 1.149 51 G CA 0.549 45.631 45.100 -0.030 0.000 0.785 51 G HN 0.794 nan 8.290 nan 0.000 0.536 52 G N -1.039 107.722 108.800 -0.065 0.000 2.347 52 G HA2 0.247 4.231 3.960 0.040 0.000 0.224 52 G HA3 0.247 4.231 3.960 0.040 0.000 0.224 52 G C -1.337 173.424 174.900 -0.231 0.000 1.318 52 G CA -1.074 44.012 45.100 -0.024 0.000 1.016 52 G HN 0.082 nan 8.290 nan 0.000 0.469 53 F N 1.124 121.074 119.950 0.001 0.000 2.425 53 F HA 0.807 5.341 4.527 0.011 0.000 0.331 53 F C 0.925 176.725 175.800 0.000 0.000 1.085 53 F CA -0.313 57.688 58.000 0.001 0.000 1.028 53 F CB 1.824 40.826 39.000 0.004 0.000 1.177 53 F HN 0.592 nan 8.300 nan 0.000 0.487 54 I N -0.586 120.066 120.570 0.136 0.000 2.802 54 I HA 0.512 4.706 4.170 0.040 0.000 0.298 54 I C -1.451 174.720 176.117 0.089 0.000 1.176 54 I CA -1.122 60.224 61.300 0.077 0.000 1.025 54 I CB 2.265 40.273 38.000 0.014 0.000 1.243 54 I HN 0.442 nan 8.210 nan 0.000 0.424 55 K N 4.368 124.805 120.400 0.061 0.000 2.227 55 K HA 0.659 5.003 4.320 0.040 0.000 0.280 55 K C -0.509 176.096 176.600 0.009 0.000 1.041 55 K CA -0.554 55.764 56.287 0.052 0.000 0.905 55 K CB 1.403 33.931 32.500 0.048 0.000 1.068 55 K HN 0.637 nan 8.250 nan 0.000 0.470 56 V N 1.182 121.098 119.914 0.004 0.000 3.139 56 V HA 0.700 4.844 4.120 0.040 0.000 0.310 56 V C -1.240 174.794 176.094 -0.100 0.000 1.260 56 V CA -1.114 61.157 62.300 -0.048 0.000 1.064 56 V CB 1.741 33.555 31.823 -0.016 0.000 1.160 56 V HN 0.910 nan 8.190 nan 0.000 0.470 57 R N 0.877 121.274 120.500 -0.171 0.000 2.538 57 R HA 0.551 4.915 4.340 0.040 0.000 0.292 57 R C -1.199 175.042 176.300 -0.099 0.000 1.008 57 R CA -0.528 55.413 56.100 -0.264 0.000 0.896 57 R CB 2.039 31.707 30.300 -1.054 0.000 1.187 57 R HN 0.921 nan 8.270 nan 0.000 0.440 58 Q N 2.855 122.671 119.800 0.026 0.000 2.243 58 Q HA 0.257 4.621 4.340 0.040 0.000 0.252 58 Q C -1.493 174.497 176.000 -0.016 0.000 0.909 58 Q CA -0.572 55.266 55.803 0.057 0.000 0.922 58 Q CB 0.928 29.714 28.738 0.080 0.000 1.215 58 Q HN 0.656 nan 8.270 nan 0.000 0.427 59 Y N 2.604 122.961 120.300 0.095 0.000 2.388 59 Y HA 0.241 4.816 4.550 0.041 0.000 0.328 59 Y C -0.490 175.450 175.900 0.067 0.000 0.963 59 Y CA -1.033 57.126 58.100 0.098 0.000 1.240 59 Y CB 1.250 39.753 38.460 0.071 0.000 1.118 59 Y HN 0.587 nan 8.280 nan 0.000 0.484 60 D N 3.024 123.532 120.400 0.180 0.000 2.372 60 D HA 0.063 4.727 4.640 0.040 0.000 0.243 60 D C -0.037 176.331 176.300 0.114 0.000 1.121 60 D CA 0.204 54.275 54.000 0.118 0.000 0.898 60 D CB 0.687 41.535 40.800 0.079 0.000 1.202 60 D HN 0.570 nan 8.370 nan 0.000 0.428 61 Q N 0.233 120.082 119.800 0.081 0.000 2.447 61 Q HA -0.178 4.186 4.340 0.040 0.000 0.348 61 Q C -0.688 175.349 176.000 0.062 0.000 1.421 61 Q CA 0.380 56.220 55.803 0.063 0.000 0.978 61 Q CB -0.703 28.066 28.738 0.052 0.000 1.191 61 Q HN 0.358 nan 8.270 nan 0.000 0.371 62 I N 1.102 121.705 120.570 0.055 0.000 2.377 62 I HA 0.389 4.584 4.170 0.040 0.000 0.293 62 I C -2.084 174.045 176.117 0.019 0.000 0.987 62 I CA -2.555 58.764 61.300 0.032 0.000 1.185 62 I CB 1.143 39.153 38.000 0.016 0.000 1.341 62 I HN -0.007 nan 8.210 nan 0.000 0.455 63 P HA 0.365 nan 4.420 nan 0.000 0.286 63 P C -0.792 176.509 177.300 0.002 0.000 1.269 63 P CA -0.262 62.844 63.100 0.010 0.000 0.787 63 P CB 1.185 32.890 31.700 0.009 0.000 0.920 64 V N 2.221 122.140 119.914 0.007 0.000 2.876 64 V HA 0.490 4.634 4.120 0.040 0.000 0.312 64 V C -0.242 175.859 176.094 0.013 0.000 1.085 64 V CA -0.704 61.599 62.300 0.004 0.000 0.945 64 V CB 2.250 34.076 31.823 0.005 0.000 1.017 64 V HN 0.508 nan 8.190 nan 0.000 0.428 65 E N 2.607 122.813 120.200 0.011 0.000 2.220 65 E HA 0.630 5.004 4.350 0.040 0.000 0.256 65 E C -1.408 175.209 176.600 0.029 0.000 0.881 65 E CA -0.485 55.925 56.400 0.017 0.000 0.766 65 E CB 1.376 31.074 29.700 -0.002 0.000 1.187 65 E HN 0.590 nan 8.360 nan 0.000 0.419 69 H N 0.878 119.948 119.070 -0.001 0.000 2.463 69 H HA 0.670 5.250 4.556 0.040 0.000 0.332 69 H C -0.245 175.082 175.328 -0.001 0.000 1.127 69 H CA -0.358 55.690 56.048 -0.000 0.000 1.238 69 H CB 1.534 31.296 29.762 -0.000 0.000 1.478 69 H HN -0.200 nan 8.280 nan 0.000 0.499 70 K N 1.614 122.062 120.400 0.080 0.000 2.201 70 K HA 0.725 5.069 4.320 0.040 0.000 0.278 70 K C -0.724 175.910 176.600 0.058 0.000 1.027 70 K CA -0.491 55.824 56.287 0.047 0.000 0.909 70 K CB 1.266 33.780 32.500 0.023 0.000 1.062 70 K HN 0.780 nan 8.250 nan 0.000 0.465 71 A N 3.835 126.680 122.820 0.041 0.000 2.515 71 A HA 0.791 5.135 4.320 0.040 0.000 0.298 71 A C -1.142 176.457 177.584 0.026 0.000 1.059 71 A CA -0.741 51.316 52.037 0.034 0.000 0.698 71 A CB 0.975 19.994 19.000 0.033 0.000 1.289 71 A HN 0.601 nan 8.150 nan 0.000 0.404 72 I N 1.513 122.097 120.570 0.024 0.000 2.529 72 I HA 0.652 4.846 4.170 0.040 0.000 0.284 72 I C 0.422 176.556 176.117 0.027 0.000 1.088 72 I CA -0.092 61.223 61.300 0.024 0.000 1.062 72 I CB 2.025 40.039 38.000 0.023 0.000 1.218 72 I HN 1.016 nan 8.210 nan 0.000 0.442 73 G N 3.297 112.116 108.800 0.032 0.000 2.435 73 G HA2 0.362 4.346 3.960 0.040 0.000 0.296 73 G HA3 0.362 4.346 3.960 0.040 0.000 0.296 73 G C -1.134 173.795 174.900 0.049 0.000 1.240 73 G CA -0.466 44.656 45.100 0.037 0.000 0.872 73 G HN 0.303 nan 8.290 nan 0.000 0.480 74 T N 0.156 114.742 114.554 0.053 0.000 2.907 74 T HA 0.518 4.893 4.350 0.040 0.000 0.298 74 T C -0.372 174.368 174.700 0.068 0.000 1.017 74 T CA 0.012 62.155 62.100 0.071 0.000 1.118 74 T CB 1.515 70.422 68.868 0.066 0.000 0.948 74 T HN 0.654 nan 8.240 nan 0.000 0.531 75 V N 4.168 124.142 119.914 0.100 0.000 2.569 75 V HA 0.372 4.517 4.120 0.040 0.000 0.301 75 V C -0.422 175.748 176.094 0.126 0.000 1.044 75 V CA -0.862 61.486 62.300 0.080 0.000 0.874 75 V CB 1.536 33.381 31.823 0.038 0.000 1.002 75 V HN 0.711 nan 8.190 nan 0.000 0.424 76 L N 5.665 126.933 121.223 0.075 0.000 2.307 76 L HA 0.827 5.192 4.340 0.040 0.000 0.282 76 L C -0.251 176.641 176.870 0.036 0.000 1.051 76 L CA -0.910 53.970 54.840 0.068 0.000 0.804 76 L CB 1.742 43.823 42.059 0.036 0.000 1.197 76 L HN 0.572 nan 8.230 nan 0.000 0.431 77 V N -0.203 119.728 119.914 0.030 0.000 2.638 77 V HA 1.076 5.221 4.120 0.040 0.000 0.306 77 V C -0.183 175.875 176.094 -0.060 0.000 1.052 77 V CA 0.129 62.418 62.300 -0.018 0.000 0.885 77 V CB 1.236 33.043 31.823 -0.027 0.000 0.999 77 V HN 0.945 nan 8.190 nan 0.000 0.424 78 G N 4.216 112.984 108.800 -0.054 0.000 2.348 78 G HA2 0.567 4.552 3.960 0.040 0.000 0.296 78 G HA3 0.567 4.552 3.960 0.040 0.000 0.296 78 G C -3.320 171.555 174.900 -0.042 0.000 1.258 78 G CA -0.253 44.812 45.100 -0.059 0.000 0.868 78 G HN 0.583 nan 8.290 nan 0.000 0.488 79 P HA 0.263 nan 4.420 nan 0.000 0.225 79 P C -0.161 177.123 177.300 -0.026 0.000 1.813 79 P CA 0.194 63.278 63.100 -0.027 0.000 1.013 79 P CB 0.318 32.006 31.700 -0.020 0.000 1.961 80 T N 1.776 116.313 114.554 -0.029 0.000 2.875 80 T HA 0.374 4.748 4.350 0.040 0.000 0.284 80 T C -1.158 173.527 174.700 -0.025 0.000 0.995 80 T CA -2.119 59.964 62.100 -0.029 0.000 1.060 80 T CB 0.679 69.529 68.868 -0.030 0.000 0.967 80 T HN 0.008 nan 8.240 nan 0.000 0.476 81 P HA 0.096 nan 4.420 nan 0.000 0.220 81 P C 0.140 177.429 177.300 -0.019 0.000 1.148 81 P CA 0.462 63.550 63.100 -0.021 0.000 0.803 81 P CB 0.203 31.891 31.700 -0.020 0.000 0.782 82 V N 0.061 119.963 119.914 -0.021 0.000 2.841 82 V HA 0.334 4.478 4.120 0.040 0.000 0.310 82 V C -1.053 175.029 176.094 -0.020 0.000 1.090 82 V CA -1.141 61.148 62.300 -0.019 0.000 0.930 82 V CB 2.105 33.918 31.823 -0.017 0.000 1.014 82 V HN -0.150 nan 8.190 nan 0.000 0.425 83 N N 5.767 124.455 118.700 -0.019 0.000 2.483 83 N HA 0.365 5.129 4.740 0.040 0.000 0.264 83 N C -0.355 175.144 175.510 -0.018 0.000 1.197 83 N CA 0.341 53.379 53.050 -0.020 0.000 0.927 83 N CB 0.831 39.306 38.487 -0.019 0.000 1.065 83 N HN 0.778 nan 8.380 nan 0.000 0.461 84 I N -1.208 119.352 120.570 -0.018 0.000 2.730 84 I HA 0.500 4.694 4.170 0.040 0.000 0.298 84 I C -0.939 175.170 176.117 -0.012 0.000 1.089 84 I CA -0.980 60.310 61.300 -0.016 0.000 1.041 84 I CB 2.081 40.069 38.000 -0.020 0.000 1.235 84 I HN 0.062 nan 8.210 nan 0.000 0.423 85 I N 4.317 124.881 120.570 -0.010 0.000 2.307 85 I HA 0.452 4.646 4.170 0.040 0.000 0.289 85 I C 0.911 177.023 176.117 -0.008 0.000 1.021 85 I CA 0.033 61.329 61.300 -0.007 0.000 1.224 85 I CB 0.556 38.553 38.000 -0.005 0.000 1.376 85 I HN 0.880 nan 8.210 nan 0.000 0.470 86 G N 5.792 114.589 108.800 -0.006 0.000 2.543 86 G HA2 0.350 4.334 3.960 0.040 0.000 0.290 86 G HA3 0.350 4.334 3.960 0.040 0.000 0.290 86 G C 0.856 175.753 174.900 -0.005 0.000 1.310 86 G CA -0.526 44.570 45.100 -0.006 0.000 1.025 86 G HN 0.594 nan 8.290 nan 0.000 0.502 87 R N 0.177 120.675 120.500 -0.004 0.000 2.189 87 R HA -0.110 4.254 4.340 0.040 0.000 0.223 87 R C 2.307 178.607 176.300 -0.000 0.000 1.092 87 R CA 1.180 57.277 56.100 -0.004 0.000 0.989 87 R CB -0.172 30.126 30.300 -0.003 0.000 0.876 87 R HN 0.697 nan 8.270 nan 0.000 0.457 88 N N 1.142 119.845 118.700 0.004 0.000 2.104 88 N HA -0.185 4.579 4.740 0.040 0.000 0.190 88 N C 1.428 176.943 175.510 0.009 0.000 1.024 88 N CA 1.469 54.524 53.050 0.009 0.000 0.853 88 N CB -0.140 38.356 38.487 0.014 0.000 1.008 88 N HN 0.144 nan 8.380 nan 0.000 0.424 89 L N 0.522 121.750 121.223 0.007 0.000 2.298 89 L HA 0.280 4.644 4.340 0.040 0.000 0.209 89 L C 2.537 179.407 176.870 0.001 0.000 1.084 89 L CA 0.364 55.209 54.840 0.008 0.000 0.816 89 L CB -0.729 41.336 42.059 0.010 0.000 0.967 89 L HN 0.088 nan 8.230 nan 0.000 0.460 90 L N -0.588 120.631 121.223 -0.006 0.000 2.046 90 L HA -0.219 4.145 4.340 0.040 0.000 0.208 90 L C 2.518 179.376 176.870 -0.021 0.000 1.077 90 L CA 1.884 56.713 54.840 -0.018 0.000 0.747 90 L CB -1.089 40.959 42.059 -0.019 0.000 0.896 90 L HN 0.431 nan 8.230 nan 0.000 0.432 91 T N -3.570 110.977 114.554 -0.012 0.000 2.915 91 T HA -0.204 4.170 4.350 0.040 0.000 0.269 91 T C 1.756 176.451 174.700 -0.009 0.000 1.071 91 T CA 0.888 62.981 62.100 -0.012 0.000 1.132 91 T CB -0.231 68.633 68.868 -0.006 0.000 0.878 91 T HN 0.365 nan 8.240 nan 0.000 0.479 92 Q N 0.753 120.552 119.800 -0.001 0.000 2.167 92 Q HA 0.046 4.410 4.340 0.040 0.000 0.202 92 Q C 2.432 178.438 176.000 0.010 0.000 0.970 92 Q CA 1.510 57.318 55.803 0.008 0.000 0.855 92 Q CB -0.344 28.404 28.738 0.017 0.000 0.911 92 Q HN 0.834 nan 8.270 nan 0.000 0.438 93 I N -3.396 117.169 120.570 -0.008 0.000 3.728 93 I HA 0.262 4.456 4.170 0.040 0.000 0.307 93 I C 0.842 176.913 176.117 -0.076 0.000 1.276 93 I CA 0.558 61.834 61.300 -0.039 0.000 1.285 93 I CB -0.333 37.618 38.000 -0.082 0.000 1.038 93 I HN 0.110 nan 8.210 nan 0.000 0.445 97 L N 2.043 123.252 121.223 -0.022 0.000 2.295 97 L HA 0.596 4.960 4.340 0.040 0.000 0.285 97 L C -0.034 176.809 176.870 -0.046 0.000 1.035 97 L CA -0.892 53.949 54.840 0.001 0.000 0.806 97 L CB 1.182 43.272 42.059 0.052 0.000 1.214 97 L HN 0.656 nan 8.230 nan 0.000 0.426 98 N N 3.976 122.661 118.700 -0.026 0.000 2.238 98 N HA 0.708 5.473 4.740 0.040 0.000 0.302 98 N C -1.160 174.348 175.510 -0.003 0.000 1.072 98 N CA -0.327 52.662 53.050 -0.101 0.000 0.792 98 N CB 2.853 41.298 38.487 -0.070 0.000 1.425 98 N HN 0.404 nan 8.380 nan 0.000 0.478 99 F N 0.000 119.937 119.950 -0.022 0.000 2.286 99 F HA 0.000 4.551 4.527 0.039 0.000 0.279 99 F CA 0.000 57.987 58.000 -0.021 0.000 1.383 99 F CB 0.000 38.982 39.000 -0.031 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574