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 1sbg_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMNLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGCTLNF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.312 177.300 0.020 0.000 1.155 1 P CA 0.000 63.118 63.100 0.030 0.000 0.800 1 P CB 0.000 31.722 31.700 0.037 0.000 0.726 2 Q N 0.994 120.810 119.800 0.027 0.000 2.271 2 Q HA 0.657 4.986 4.340 -0.018 0.000 0.258 2 Q C -0.975 175.046 176.000 0.035 0.000 0.936 2 Q CA -0.741 55.079 55.803 0.028 0.000 0.909 2 Q CB 1.054 29.812 28.738 0.033 0.000 1.253 2 Q HN 0.425 nan 8.270 nan 0.000 0.440 3 I N 3.748 124.337 120.570 0.032 0.000 2.382 3 I HA 0.270 4.430 4.170 -0.018 0.000 0.286 3 I C 0.102 176.244 176.117 0.041 0.000 1.002 3 I CA -0.722 60.600 61.300 0.036 0.000 1.135 3 I CB 1.850 39.861 38.000 0.018 0.000 1.288 3 I HN 0.661 nan 8.210 nan 0.000 0.448 4 T N 3.458 118.059 114.554 0.078 0.000 2.918 4 T HA 0.498 4.838 4.350 -0.018 0.000 0.283 4 T C 0.439 175.142 174.700 0.004 0.000 1.001 4 T CA -0.737 61.412 62.100 0.081 0.000 1.041 4 T CB 1.543 70.563 68.868 0.254 0.000 1.028 4 T HN 0.428 nan 8.240 nan 0.000 0.511 5 L N 0.637 121.752 121.223 -0.180 0.000 2.783 5 L HA 0.292 4.622 4.340 -0.018 0.000 0.236 5 L C 0.846 177.531 176.870 -0.307 0.000 1.225 5 L CA -0.461 54.244 54.840 -0.225 0.000 1.026 5 L CB -0.490 41.425 42.059 -0.240 0.000 1.314 5 L HN 0.769 nan 8.230 nan 0.000 0.489 6 W N -0.035 121.260 121.300 -0.008 0.000 2.595 6 W HA -0.025 4.625 4.660 -0.017 0.000 0.257 6 W C 1.388 177.902 176.519 -0.008 0.000 1.267 6 W CA 0.031 57.371 57.345 -0.008 0.000 1.300 6 W CB 0.123 29.579 29.460 -0.005 0.000 1.120 6 W HN 0.205 nan 8.180 nan 0.000 0.618 7 Q N -1.005 118.880 119.800 0.141 0.000 2.587 7 Q HA 0.411 4.740 4.340 -0.018 0.000 0.293 7 Q C -0.327 175.691 176.000 0.030 0.000 1.083 7 Q CA -0.892 54.963 55.803 0.087 0.000 0.792 7 Q CB 1.246 30.039 28.738 0.091 0.000 1.484 7 Q HN -0.158 nan 8.270 nan 0.000 0.446 8 R N 1.721 122.232 120.500 0.018 0.000 2.491 8 R HA 0.222 4.552 4.340 -0.018 0.000 0.283 8 R C -1.933 174.369 176.300 0.004 0.000 1.072 8 R CA -1.301 54.799 56.100 0.000 0.000 1.048 8 R CB 0.248 30.548 30.300 -0.000 0.000 0.983 8 R HN 0.410 nan 8.270 nan 0.000 0.450 9 P HA 0.080 nan 4.420 nan 0.000 0.260 9 P C -0.780 176.520 177.300 0.001 0.000 1.651 9 P CA 0.239 63.339 63.100 -0.000 0.000 1.139 9 P CB 0.188 31.882 31.700 -0.010 0.000 1.756 10 L N 3.926 125.154 121.223 0.008 0.000 2.307 10 L HA 0.539 4.869 4.340 -0.018 0.000 0.282 10 L C 0.716 177.593 176.870 0.011 0.000 1.051 10 L CA -0.946 53.899 54.840 0.007 0.000 0.804 10 L CB 1.832 43.896 42.059 0.008 0.000 1.197 10 L HN 0.146 nan 8.230 nan 0.000 0.431 11 V N -0.729 119.191 119.914 0.011 0.000 3.040 11 V HA 0.613 4.722 4.120 -0.018 0.000 0.312 11 V C -0.121 175.982 176.094 0.016 0.000 1.115 11 V CA -0.692 61.619 62.300 0.017 0.000 0.998 11 V CB 1.805 33.641 31.823 0.022 0.000 1.042 11 V HN 0.653 nan 8.190 nan 0.000 0.433 12 T N 4.187 118.752 114.554 0.020 0.000 2.845 12 T HA 0.730 5.069 4.350 -0.018 0.000 0.288 12 T C -0.057 174.655 174.700 0.019 0.000 0.980 12 T CA -0.023 62.085 62.100 0.014 0.000 1.071 12 T CB 0.763 69.638 68.868 0.013 0.000 0.941 12 T HN 0.958 nan 8.240 nan 0.000 0.487 13 I N -0.503 120.074 120.570 0.011 0.000 2.689 13 I HA 0.726 4.885 4.170 -0.018 0.000 0.299 13 I C -0.766 175.352 176.117 0.002 0.000 1.059 13 I CA -1.234 60.073 61.300 0.011 0.000 1.055 13 I CB 2.308 40.312 38.000 0.006 0.000 1.243 13 I HN 0.393 nan 8.210 nan 0.000 0.425 14 K N 5.827 126.227 120.400 0.001 0.000 2.358 14 K HA 0.739 5.048 4.320 -0.018 0.000 0.260 14 K C -1.757 174.836 176.600 -0.012 0.000 0.956 14 K CA -0.544 55.739 56.287 -0.007 0.000 0.834 14 K CB 1.491 33.988 32.500 -0.005 0.000 1.102 14 K HN 0.751 nan 8.250 nan 0.000 0.431 15 I N 2.039 122.595 120.570 -0.022 0.000 2.582 15 I HA 0.322 4.481 4.170 -0.018 0.000 0.292 15 I C 0.607 176.699 176.117 -0.042 0.000 1.066 15 I CA -0.908 60.371 61.300 -0.034 0.000 1.053 15 I CB 2.144 40.112 38.000 -0.053 0.000 1.241 15 I HN 0.777 nan 8.210 nan 0.000 0.421 16 G N 3.808 112.583 108.800 -0.043 0.000 2.424 16 G HA2 0.055 4.005 3.960 -0.018 0.000 0.290 16 G HA3 0.055 4.005 3.960 -0.018 0.000 0.290 16 G C 1.120 176.002 174.900 -0.030 0.000 0.912 16 G CA 1.025 46.101 45.100 -0.040 0.000 1.142 16 G HN 1.859 nan 8.290 nan 0.000 0.501 17 G N -1.505 107.282 108.800 -0.021 0.000 2.284 17 G HA2 -0.299 3.650 3.960 -0.018 0.000 0.261 17 G HA3 -0.299 3.650 3.960 -0.018 0.000 0.261 17 G C 0.417 175.307 174.900 -0.017 0.000 0.997 17 G CA 1.122 46.212 45.100 -0.016 0.000 0.621 17 G HN 1.089 nan 8.290 nan 0.000 0.534 18 Q N -0.362 119.425 119.800 -0.023 0.000 2.235 18 Q HA 0.703 5.032 4.340 -0.018 0.000 0.256 18 Q C -0.647 175.342 176.000 -0.019 0.000 0.951 18 Q CA -0.896 54.894 55.803 -0.022 0.000 0.890 18 Q CB 1.709 30.430 28.738 -0.029 0.000 1.279 18 Q HN 0.159 nan 8.270 nan 0.000 0.444 19 L N 2.546 123.760 121.223 -0.015 0.000 2.295 19 L HA 0.476 4.805 4.340 -0.018 0.000 0.285 19 L C -0.514 176.349 176.870 -0.012 0.000 1.035 19 L CA -0.035 54.798 54.840 -0.011 0.000 0.806 19 L CB 1.146 43.201 42.059 -0.008 0.000 1.214 19 L HN 0.483 nan 8.230 nan 0.000 0.426 20 K N 1.123 121.516 120.400 -0.011 0.000 2.480 20 K HA 0.605 4.915 4.320 -0.018 0.000 0.258 20 K C -1.138 175.459 176.600 -0.006 0.000 0.990 20 K CA -0.812 55.469 56.287 -0.011 0.000 0.857 20 K CB 2.018 34.508 32.500 -0.017 0.000 1.384 20 K HN 0.415 nan 8.250 nan 0.000 0.446 21 E N 0.471 120.667 120.200 -0.006 0.000 2.204 21 E HA 0.770 5.109 4.350 -0.018 0.000 0.276 21 E C -1.651 174.947 176.600 -0.003 0.000 0.974 21 E CA -0.622 55.777 56.400 -0.002 0.000 0.815 21 E CB 1.567 31.266 29.700 -0.001 0.000 1.119 21 E HN 0.584 nan 8.360 nan 0.000 0.393 22 A N 3.881 126.700 122.820 -0.001 0.000 2.594 22 A HA 0.443 4.752 4.320 -0.018 0.000 0.295 22 A C -1.580 176.002 177.584 -0.002 0.000 1.071 22 A CA -0.765 51.270 52.037 -0.003 0.000 0.685 22 A CB 1.064 20.062 19.000 -0.004 0.000 1.285 22 A HN 0.645 nan 8.150 nan 0.000 0.405 23 L N 1.999 123.219 121.223 -0.005 0.000 2.313 23 L HA 0.250 4.579 4.340 -0.018 0.000 0.282 23 L C -0.888 175.978 176.870 -0.008 0.000 1.092 23 L CA -0.800 54.036 54.840 -0.007 0.000 0.831 23 L CB 0.764 42.817 42.059 -0.009 0.000 1.159 23 L HN 0.587 nan 8.230 nan 0.000 0.442 24 L N 4.920 126.138 121.223 -0.009 0.000 2.342 24 L HA 0.186 4.515 4.340 -0.018 0.000 0.285 24 L C 0.183 177.044 176.870 -0.015 0.000 1.095 24 L CA 0.396 55.228 54.840 -0.012 0.000 0.843 24 L CB 0.139 42.189 42.059 -0.015 0.000 1.201 24 L HN 0.435 nan 8.230 nan 0.000 0.445 25 D N 1.932 122.324 120.400 -0.013 0.000 2.485 25 D HA 0.102 4.731 4.640 -0.018 0.000 0.229 25 D C 1.265 177.557 176.300 -0.012 0.000 1.101 25 D CA 0.035 54.027 54.000 -0.014 0.000 0.906 25 D CB 1.086 41.880 40.800 -0.010 0.000 1.019 25 D HN 0.636 nan 8.370 nan 0.000 0.516 26 T N -0.652 113.893 114.554 -0.015 0.000 3.007 26 T HA -0.042 4.298 4.350 -0.018 0.000 0.270 26 T C 1.596 176.291 174.700 -0.009 0.000 1.107 26 T CA 0.576 62.670 62.100 -0.011 0.000 1.118 26 T CB 0.153 69.014 68.868 -0.012 0.000 0.889 26 T HN 0.275 nan 8.240 nan 0.000 0.506 27 G N 0.438 109.230 108.800 -0.012 0.000 3.284 27 G HA2 0.552 4.502 3.960 -0.018 0.000 0.236 27 G HA3 0.552 4.502 3.960 -0.018 0.000 0.236 27 G C 0.285 175.183 174.900 -0.004 0.000 1.158 27 G CA -0.040 45.055 45.100 -0.009 0.000 0.774 27 G HN 0.794 nan 8.290 nan 0.000 0.545 28 A N 0.284 123.103 122.820 -0.002 0.000 2.288 28 A HA 0.559 4.869 4.320 -0.018 0.000 0.320 28 A C 0.533 178.121 177.584 0.006 0.000 1.217 28 A CA -0.540 51.499 52.037 0.003 0.000 0.840 28 A CB 1.002 20.004 19.000 0.003 0.000 1.179 28 A HN 0.055 nan 8.150 nan 0.000 0.504 29 D N 0.845 121.251 120.400 0.010 0.000 2.234 29 D HA -0.009 4.620 4.640 -0.018 0.000 0.205 29 D C -0.123 176.186 176.300 0.015 0.000 0.962 29 D CA 1.254 55.261 54.000 0.012 0.000 0.855 29 D CB 0.295 41.104 40.800 0.014 0.000 0.951 29 D HN 0.597 nan 8.370 nan 0.000 0.500 30 D N -0.101 120.309 120.400 0.018 0.000 2.340 30 D HA 0.253 4.882 4.640 -0.018 0.000 0.243 30 D C -0.246 176.065 176.300 0.019 0.000 0.988 30 D CA -0.259 53.755 54.000 0.022 0.000 0.959 30 D CB 1.585 42.402 40.800 0.028 0.000 1.226 30 D HN -0.281 nan 8.370 nan 0.000 0.509 31 T N 0.591 115.159 114.554 0.022 0.000 2.743 31 T HA 0.382 4.721 4.350 -0.018 0.000 0.292 31 T C -0.443 174.268 174.700 0.019 0.000 0.972 31 T CA -0.470 61.640 62.100 0.017 0.000 0.967 31 T CB 0.906 69.784 68.868 0.017 0.000 0.926 31 T HN 0.108 nan 8.240 nan 0.000 0.459 32 V N 6.336 126.257 119.914 0.011 0.000 2.588 32 V HA 0.730 4.839 4.120 -0.018 0.000 0.304 32 V C -1.319 174.773 176.094 -0.004 0.000 1.042 32 V CA -0.758 61.547 62.300 0.009 0.000 0.877 32 V CB 1.313 33.142 31.823 0.011 0.000 0.996 32 V HN 0.755 nan 8.190 nan 0.000 0.425 33 L N 5.017 126.233 121.223 -0.012 0.000 2.323 33 L HA 0.623 4.952 4.340 -0.018 0.000 0.265 33 L C 0.415 177.266 176.870 -0.031 0.000 1.012 33 L CA -0.594 54.231 54.840 -0.025 0.000 0.820 33 L CB 1.921 43.958 42.059 -0.038 0.000 1.334 33 L HN 0.608 nan 8.230 nan 0.000 0.427 34 E N 0.773 120.953 120.200 -0.033 0.000 2.428 34 E HA 0.040 4.379 4.350 -0.018 0.000 0.257 34 E C -0.524 176.048 176.600 -0.048 0.000 1.197 34 E CA -0.420 55.958 56.400 -0.036 0.000 0.974 34 E CB 0.412 30.093 29.700 -0.032 0.000 0.976 34 E HN 0.377 nan 8.360 nan 0.000 0.463 35 E N 1.179 121.350 120.200 -0.049 0.000 2.414 35 E HA 0.059 4.398 4.350 -0.018 0.000 0.263 35 E C 0.073 176.637 176.600 -0.060 0.000 1.000 35 E CA 0.598 56.962 56.400 -0.060 0.000 0.914 35 E CB 0.552 30.219 29.700 -0.055 0.000 0.948 35 E HN 0.384 nan 8.360 nan 0.000 0.444 36 M N 0.962 120.516 119.600 -0.076 0.000 3.008 36 M HA 0.334 4.803 4.480 -0.018 0.000 0.271 36 M C -0.934 175.316 176.300 -0.084 0.000 1.265 36 M CA -0.864 54.391 55.300 -0.074 0.000 0.817 36 M CB 1.695 34.245 32.600 -0.084 0.000 1.638 36 M HN 0.109 nan 8.290 nan 0.000 0.479 37 N N 1.287 119.945 118.700 -0.069 0.000 2.500 37 N HA 0.492 5.221 4.740 -0.018 0.000 0.236 37 N C -1.889 173.568 175.510 -0.088 0.000 1.022 37 N CA -0.308 52.709 53.050 -0.053 0.000 0.935 37 N CB 0.718 39.191 38.487 -0.025 0.000 1.147 37 N HN 0.521 nan 8.380 nan 0.000 0.512 38 L N 4.123 125.266 121.223 -0.133 0.000 2.346 38 L HA 0.553 4.883 4.340 -0.018 0.000 0.276 38 L C -2.115 174.742 176.870 -0.022 0.000 1.006 38 L CA -1.820 52.888 54.840 -0.221 0.000 0.817 38 L CB 1.946 43.590 42.059 -0.692 0.000 1.272 38 L HN 0.423 nan 8.230 nan 0.000 0.421 39 P HA 0.542 nan 4.420 nan 0.000 0.274 39 P C -0.180 177.285 177.300 0.276 0.000 1.231 39 P CA 0.039 63.225 63.100 0.142 0.000 0.790 39 P CB 1.104 32.853 31.700 0.082 0.000 0.951 40 G N -0.001 108.957 108.800 0.264 0.000 2.462 40 G HA2 -0.075 3.875 3.960 -0.018 0.000 0.685 40 G HA3 -0.075 3.875 3.960 -0.018 0.000 0.685 40 G C -1.106 173.927 174.900 0.222 0.000 1.295 40 G CA -0.991 44.251 45.100 0.236 0.000 0.941 40 G HN 0.667 nan 8.290 nan 0.000 0.554 41 R N -0.234 120.303 120.500 0.062 0.000 2.531 41 R HA 0.636 4.965 4.340 -0.018 0.000 0.273 41 R C 0.217 176.382 176.300 -0.225 0.000 1.070 41 R CA -0.260 55.764 56.100 -0.125 0.000 1.112 41 R CB 0.510 30.715 30.300 -0.159 0.000 1.049 41 R HN 0.770 nan 8.270 nan 0.000 0.508 42 W N 1.480 122.579 121.300 -0.335 0.000 3.032 42 W HA 0.475 5.132 4.660 -0.005 0.000 0.341 42 W C -1.454 174.895 176.519 -0.283 0.000 1.202 42 W CA -1.056 55.958 57.345 -0.552 0.000 1.132 42 W CB 0.575 29.387 29.460 -1.079 0.000 1.465 42 W HN 0.337 nan 8.180 nan 0.000 0.576 43 K N 1.049 121.470 120.400 0.034 0.000 2.156 43 K HA 0.500 4.809 4.320 -0.018 0.000 0.254 43 K C -2.644 174.144 176.600 0.314 0.000 0.950 43 K CA -1.728 54.562 56.287 0.004 0.000 0.849 43 K CB 1.955 34.450 32.500 -0.008 0.000 1.100 43 K HN -0.100 nan 8.250 nan 0.000 0.434 44 P HA 0.222 nan 4.420 nan 0.000 0.281 44 P C -1.072 176.323 177.300 0.158 0.000 1.252 44 P CA -0.275 63.012 63.100 0.312 0.000 0.778 44 P CB 0.863 32.720 31.700 0.261 0.000 0.895 45 K N 2.432 122.911 120.400 0.132 0.000 2.495 45 K HA 0.769 5.078 4.320 -0.018 0.000 0.268 45 K C -1.407 175.243 176.600 0.082 0.000 1.008 45 K CA -0.978 55.361 56.287 0.088 0.000 0.882 45 K CB 1.929 34.476 32.500 0.079 0.000 1.443 45 K HN 0.339 nan 8.250 nan 0.000 0.447 46 M N 3.225 122.868 119.600 0.072 0.000 2.446 46 M HA 0.545 5.014 4.480 -0.018 0.000 0.294 46 M C -1.607 174.741 176.300 0.081 0.000 1.158 46 M CA -0.651 54.705 55.300 0.092 0.000 0.899 46 M CB 1.712 34.368 32.600 0.094 0.000 1.687 46 M HN 0.608 nan 8.290 nan 0.000 0.455 47 I N -0.008 120.622 120.570 0.100 0.000 2.969 47 I HA 1.034 5.194 4.170 -0.018 0.000 0.307 47 I C -0.666 175.519 176.117 0.113 0.000 1.149 47 I CA -0.935 60.415 61.300 0.083 0.000 1.008 47 I CB 2.357 40.392 38.000 0.059 0.000 1.232 47 I HN 0.688 nan 8.210 nan 0.000 0.435 48 G N 0.971 109.826 108.800 0.091 0.000 2.524 48 G HA2 0.787 4.736 3.960 -0.018 0.000 0.310 48 G HA3 0.787 4.736 3.960 -0.018 0.000 0.310 48 G C -0.874 174.062 174.900 0.060 0.000 1.279 48 G CA -0.582 44.579 45.100 0.102 0.000 0.974 48 G HN 1.120 nan 8.290 nan 0.000 0.484 49 G N -0.380 108.451 108.800 0.051 0.000 3.021 49 G HA2 0.505 4.455 3.960 -0.018 0.000 0.290 49 G HA3 0.505 4.455 3.960 -0.018 0.000 0.290 49 G C -0.975 173.941 174.900 0.025 0.000 1.291 49 G CA -0.922 44.195 45.100 0.029 0.000 0.834 49 G HN 0.642 nan 8.290 nan 0.000 0.564 50 I N 1.157 121.734 120.570 0.012 0.000 2.775 50 I HA 0.314 4.473 4.170 -0.018 0.000 0.290 50 I C 1.577 177.696 176.117 0.002 0.000 1.203 50 I CA 2.493 63.797 61.300 0.007 0.000 1.433 50 I CB 1.050 39.050 38.000 -0.001 0.000 1.354 50 I HN 1.313 nan 8.210 nan 0.000 0.579 51 G N 3.156 111.958 108.800 0.003 0.000 2.241 51 G HA2 0.039 3.988 3.960 -0.018 0.000 0.244 51 G HA3 0.039 3.988 3.960 -0.018 0.000 0.244 51 G C 0.660 175.550 174.900 -0.017 0.000 0.998 51 G CA -0.144 44.948 45.100 -0.014 0.000 0.621 51 G HN 1.746 nan 8.290 nan 0.000 0.519 52 G N -0.920 107.895 108.800 0.024 0.000 2.342 52 G HA2 0.470 4.420 3.960 -0.018 0.000 0.220 52 G HA3 0.470 4.420 3.960 -0.018 0.000 0.220 52 G C -0.210 174.750 174.900 0.100 0.000 1.243 52 G CA -0.011 45.143 45.100 0.089 0.000 1.083 52 G HN 1.804 nan 8.290 nan 0.000 0.500 53 F N 0.611 120.562 119.950 0.001 0.000 2.404 53 F HA 0.810 5.325 4.527 -0.019 0.000 0.345 53 F C 0.569 176.369 175.800 0.001 0.000 1.110 53 F CA -1.528 56.473 58.000 0.002 0.000 1.130 53 F CB 0.555 39.557 39.000 0.004 0.000 1.129 53 F HN 0.705 nan 8.300 nan 0.000 0.500 54 I N 0.264 120.901 120.570 0.111 0.000 2.693 54 I HA 0.642 4.801 4.170 -0.018 0.000 0.303 54 I C -0.759 175.416 176.117 0.097 0.000 1.025 54 I CA -1.381 59.938 61.300 0.031 0.000 1.086 54 I CB 2.072 40.067 38.000 -0.008 0.000 1.268 54 I HN 0.688 nan 8.210 nan 0.000 0.440 55 K N 4.316 124.757 120.400 0.070 0.000 2.201 55 K HA 0.671 4.980 4.320 -0.018 0.000 0.278 55 K C -0.847 175.770 176.600 0.028 0.000 1.027 55 K CA -0.561 55.770 56.287 0.074 0.000 0.909 55 K CB 1.342 33.885 32.500 0.071 0.000 1.062 55 K HN 0.701 nan 8.250 nan 0.000 0.465 56 V N 0.650 120.581 119.914 0.029 0.000 3.141 56 V HA 0.650 4.759 4.120 -0.018 0.000 0.312 56 V C -1.078 175.007 176.094 -0.015 0.000 1.157 56 V CA -1.272 61.026 62.300 -0.004 0.000 1.041 56 V CB 1.863 33.701 31.823 0.024 0.000 1.071 56 V HN 0.787 nan 8.190 nan 0.000 0.441 57 R N 1.907 122.362 120.500 -0.074 0.000 2.338 57 R HA 0.565 4.894 4.340 -0.018 0.000 0.317 57 R C -0.671 175.681 176.300 0.087 0.000 0.968 57 R CA -0.551 55.485 56.100 -0.108 0.000 0.849 57 R CB 1.734 31.650 30.300 -0.640 0.000 1.128 57 R HN 0.948 nan 8.270 nan 0.000 0.448 58 Q N 2.278 122.155 119.800 0.130 0.000 2.256 58 Q HA 0.356 4.686 4.340 -0.018 0.000 0.257 58 Q C -1.386 174.656 176.000 0.070 0.000 0.936 58 Q CA -0.655 55.236 55.803 0.147 0.000 0.903 58 Q CB 1.354 30.160 28.738 0.113 0.000 1.263 58 Q HN 0.520 nan 8.270 nan 0.000 0.440 59 Y N 1.452 121.822 120.300 0.117 0.000 2.338 59 Y HA 0.357 4.900 4.550 -0.011 0.000 0.333 59 Y C -0.851 175.092 175.900 0.071 0.000 0.968 59 Y CA -0.842 57.325 58.100 0.112 0.000 1.123 59 Y CB 1.882 40.398 38.460 0.093 0.000 1.165 59 Y HN 0.708 nan 8.280 nan 0.000 0.452 60 D N 1.946 122.463 120.400 0.195 0.000 2.385 60 D HA 0.241 4.871 4.640 -0.018 0.000 0.254 60 D C -0.137 176.236 176.300 0.121 0.000 1.053 60 D CA -0.311 53.763 54.000 0.124 0.000 0.992 60 D CB 0.843 41.689 40.800 0.077 0.000 1.145 60 D HN 0.431 nan 8.370 nan 0.000 0.523 61 Q N -0.594 119.256 119.800 0.083 0.000 2.481 61 Q HA -0.159 4.171 4.340 -0.018 0.000 0.272 61 Q C -0.469 175.572 176.000 0.069 0.000 1.157 61 Q CA 0.673 56.517 55.803 0.067 0.000 0.935 61 Q CB -1.391 27.384 28.738 0.062 0.000 1.338 61 Q HN 0.428 nan 8.270 nan 0.000 0.494 62 I N 0.824 121.436 120.570 0.069 0.000 2.428 62 I HA 0.324 4.484 4.170 -0.018 0.000 0.296 62 I C 0.720 176.852 176.117 0.026 0.000 0.985 62 I CA -1.032 60.294 61.300 0.044 0.000 1.260 62 I CB 1.110 39.128 38.000 0.030 0.000 1.389 62 I HN 0.143 nan 8.210 nan 0.000 0.484 63 L N 7.643 128.875 121.223 0.015 0.000 2.289 63 L HA 0.588 4.918 4.340 -0.018 0.000 0.285 63 L C -0.699 176.174 176.870 0.005 0.000 1.049 63 L CA 0.194 55.041 54.840 0.013 0.000 0.804 63 L CB 0.681 42.748 42.059 0.012 0.000 1.195 63 L HN 0.381 nan 8.230 nan 0.000 0.428 64 I N 3.881 124.457 120.570 0.011 0.000 2.582 64 I HA 0.349 4.508 4.170 -0.018 0.000 0.292 64 I C -0.799 175.331 176.117 0.022 0.000 1.066 64 I CA -0.697 60.608 61.300 0.010 0.000 1.053 64 I CB 2.184 40.190 38.000 0.010 0.000 1.241 64 I HN 0.579 nan 8.210 nan 0.000 0.421 65 E N 5.730 125.943 120.200 0.021 0.000 2.035 65 E HA 0.478 4.817 4.350 -0.018 0.000 0.271 65 E C -0.976 175.653 176.600 0.049 0.000 0.953 65 E CA -0.246 56.172 56.400 0.029 0.000 0.777 65 E CB 0.993 30.698 29.700 0.008 0.000 1.104 65 E HN 0.364 nan 8.360 nan 0.000 0.408 66 I N 2.747 123.371 120.570 0.090 0.000 2.331 66 I HA 0.109 4.268 4.170 -0.018 0.000 0.292 66 I C 0.392 176.620 176.117 0.184 0.000 0.998 66 I CA -0.848 60.509 61.300 0.096 0.000 1.267 66 I CB 1.341 39.380 38.000 0.064 0.000 1.386 66 I HN 0.653 nan 8.210 nan 0.000 0.476 67 C N 6.647 126.022 119.300 0.125 0.000 3.447 67 C HA -0.166 4.283 4.460 -0.018 0.000 0.270 67 C C 1.290 176.399 174.990 0.198 0.000 1.417 67 C CA 0.531 59.631 59.018 0.136 0.000 2.101 67 C CB -2.676 25.135 27.740 0.118 0.000 1.375 67 C HN 1.347 nan 8.230 nan 0.000 0.564 68 G N 2.442 111.290 108.800 0.080 0.000 2.387 68 G HA2 -0.147 3.802 3.960 -0.018 0.000 0.270 68 G HA3 -0.147 3.802 3.960 -0.018 0.000 0.270 68 G C -0.578 174.175 174.900 -0.246 0.000 0.957 68 G CA 0.759 45.825 45.100 -0.057 0.000 1.352 68 G HN 1.382 nan 8.290 nan 0.000 0.457 69 H N -0.543 118.529 119.070 0.003 0.000 3.042 69 H HA 0.458 5.003 4.556 -0.018 0.000 0.345 69 H C 0.024 175.354 175.328 0.003 0.000 1.052 69 H CA -0.848 55.202 56.048 0.004 0.000 1.311 69 H CB 1.263 31.028 29.762 0.005 0.000 1.810 69 H HN 0.433 nan 8.280 nan 0.000 0.505 70 K N 1.589 122.027 120.400 0.063 0.000 2.118 70 K HA 0.858 5.167 4.320 -0.018 0.000 0.264 70 K C -0.552 176.082 176.600 0.057 0.000 1.000 70 K CA -0.611 55.704 56.287 0.047 0.000 0.929 70 K CB 1.432 33.945 32.500 0.023 0.000 1.021 70 K HN 0.607 nan 8.250 nan 0.000 0.463 71 A N 2.211 125.056 122.820 0.043 0.000 2.612 71 A HA 0.638 4.948 4.320 -0.018 0.000 0.293 71 A C -1.498 176.103 177.584 0.029 0.000 1.075 71 A CA -0.748 51.311 52.037 0.037 0.000 0.680 71 A CB 1.135 20.157 19.000 0.038 0.000 1.279 71 A HN 0.603 nan 8.150 nan 0.000 0.411 72 I N 1.020 121.606 120.570 0.028 0.000 2.499 72 I HA 0.665 4.825 4.170 -0.018 0.000 0.288 72 I C 0.426 176.561 176.117 0.032 0.000 1.048 72 I CA -0.267 61.050 61.300 0.029 0.000 1.062 72 I CB 2.158 40.175 38.000 0.029 0.000 1.238 72 I HN 1.000 nan 8.210 nan 0.000 0.426 73 G N 3.285 112.107 108.800 0.037 0.000 2.663 73 G HA2 0.422 4.371 3.960 -0.018 0.000 0.299 73 G HA3 0.422 4.371 3.960 -0.018 0.000 0.299 73 G C -1.275 173.659 174.900 0.057 0.000 1.372 73 G CA -0.385 44.740 45.100 0.041 0.000 0.781 73 G HN 0.333 nan 8.290 nan 0.000 0.491 74 T N 0.320 114.910 114.554 0.061 0.000 2.832 74 T HA 0.493 4.832 4.350 -0.018 0.000 0.296 74 T C -0.307 174.440 174.700 0.078 0.000 0.968 74 T CA 0.032 62.182 62.100 0.084 0.000 1.107 74 T CB 1.320 70.231 68.868 0.072 0.000 0.916 74 T HN 0.407 nan 8.240 nan 0.000 0.517 75 V N 5.144 125.121 119.914 0.105 0.000 2.540 75 V HA 0.481 4.590 4.120 -0.018 0.000 0.302 75 V C -0.427 175.747 176.094 0.133 0.000 1.035 75 V CA -0.858 61.490 62.300 0.079 0.000 0.873 75 V CB 1.762 33.605 31.823 0.033 0.000 0.992 75 V HN 0.711 nan 8.190 nan 0.000 0.428 76 L N 5.453 126.733 121.223 0.094 0.000 2.307 76 L HA 0.692 5.021 4.340 -0.018 0.000 0.284 76 L C -0.621 176.290 176.870 0.069 0.000 1.023 76 L CA -0.793 54.110 54.840 0.106 0.000 0.810 76 L CB 1.891 43.991 42.059 0.068 0.000 1.231 76 L HN 0.297 nan 8.230 nan 0.000 0.423 77 V N 1.891 121.854 119.914 0.082 0.000 2.628 77 V HA 0.969 5.078 4.120 -0.018 0.000 0.306 77 V C 0.364 176.443 176.094 -0.025 0.000 1.045 77 V CA -0.043 62.264 62.300 0.011 0.000 0.905 77 V CB 1.639 33.465 31.823 0.004 0.000 0.997 77 V HN 1.026 nan 8.190 nan 0.000 0.436 78 G N 4.902 113.678 108.800 -0.041 0.000 2.343 78 G HA2 0.232 4.181 3.960 -0.018 0.000 0.289 78 G HA3 0.232 4.181 3.960 -0.018 0.000 0.289 78 G C -3.063 171.814 174.900 -0.039 0.000 1.295 78 G CA -0.402 44.668 45.100 -0.050 0.000 0.869 78 G HN 0.452 nan 8.290 nan 0.000 0.522 79 P HA 0.194 nan 4.420 nan 0.000 0.232 79 P C 0.185 177.466 177.300 -0.031 0.000 1.738 79 P CA 0.524 63.602 63.100 -0.036 0.000 0.948 79 P CB -0.192 31.484 31.700 -0.040 0.000 1.943 80 T N 1.653 116.191 114.554 -0.026 0.000 2.882 80 T HA 0.303 4.642 4.350 -0.018 0.000 0.287 80 T C -1.035 173.652 174.700 -0.023 0.000 0.992 80 T CA -2.151 59.935 62.100 -0.022 0.000 1.076 80 T CB 0.943 69.801 68.868 -0.016 0.000 0.961 80 T HN 0.028 nan 8.240 nan 0.000 0.490 81 P HA -0.005 nan 4.420 nan 0.000 0.217 81 P C 0.433 177.723 177.300 -0.017 0.000 1.150 81 P CA 0.972 64.060 63.100 -0.020 0.000 0.832 81 P CB -0.152 31.536 31.700 -0.019 0.000 0.787 82 V N -3.949 115.956 119.914 -0.015 0.000 3.040 82 V HA 0.557 4.666 4.120 -0.018 0.000 0.312 82 V C -0.535 175.551 176.094 -0.014 0.000 1.115 82 V CA -1.422 60.870 62.300 -0.014 0.000 0.998 82 V CB 1.731 33.547 31.823 -0.012 0.000 1.042 82 V HN -0.172 nan 8.190 nan 0.000 0.433 83 N N 1.651 120.344 118.700 -0.013 0.000 2.472 83 N HA 0.575 5.304 4.740 -0.018 0.000 0.277 83 N C -0.960 174.544 175.510 -0.010 0.000 1.081 83 N CA 0.007 53.049 53.050 -0.013 0.000 0.973 83 N CB 1.805 40.283 38.487 -0.014 0.000 1.105 83 N HN 0.709 nan 8.380 nan 0.000 0.470 84 I N 3.306 123.871 120.570 -0.007 0.000 2.382 84 I HA 0.287 4.446 4.170 -0.018 0.000 0.286 84 I C -0.260 175.856 176.117 -0.002 0.000 1.002 84 I CA -0.594 60.703 61.300 -0.005 0.000 1.135 84 I CB 1.379 39.377 38.000 -0.003 0.000 1.288 84 I HN 0.196 nan 8.210 nan 0.000 0.448 85 I N 5.941 126.509 120.570 -0.003 0.000 2.312 85 I HA 0.391 4.550 4.170 -0.018 0.000 0.290 85 I C 0.820 176.936 176.117 -0.001 0.000 1.008 85 I CA 0.036 61.336 61.300 -0.000 0.000 1.226 85 I CB 0.765 38.764 38.000 -0.002 0.000 1.371 85 I HN 0.587 nan 8.210 nan 0.000 0.468 86 G N 5.801 114.603 108.800 0.003 0.000 2.671 86 G HA2 0.379 4.329 3.960 -0.018 0.000 0.275 86 G HA3 0.379 4.329 3.960 -0.018 0.000 0.275 86 G C 0.840 175.742 174.900 0.004 0.000 1.368 86 G CA -0.494 44.608 45.100 0.004 0.000 1.044 86 G HN 0.559 nan 8.290 nan 0.000 0.543 87 R N 0.195 120.698 120.500 0.005 0.000 2.152 87 R HA -0.114 4.215 4.340 -0.018 0.000 0.232 87 R C 2.341 178.645 176.300 0.008 0.000 1.117 87 R CA 1.342 57.445 56.100 0.005 0.000 0.981 87 R CB -0.151 30.152 30.300 0.006 0.000 0.870 87 R HN 0.668 nan 8.270 nan 0.000 0.451 88 N N 1.168 119.875 118.700 0.012 0.000 2.223 88 N HA -0.183 4.547 4.740 -0.018 0.000 0.185 88 N C 1.543 177.061 175.510 0.014 0.000 1.016 88 N CA 1.451 54.510 53.050 0.015 0.000 0.863 88 N CB -0.269 38.230 38.487 0.021 0.000 0.983 88 N HN 0.285 nan 8.380 nan 0.000 0.429 89 L N -0.208 121.021 121.223 0.011 0.000 2.425 89 L HA 0.232 4.562 4.340 -0.018 0.000 0.215 89 L C 2.440 179.310 176.870 0.001 0.000 1.065 89 L CA -0.025 54.821 54.840 0.010 0.000 0.842 89 L CB -0.145 41.920 42.059 0.012 0.000 1.033 89 L HN -0.021 nan 8.230 nan 0.000 0.474 90 L N 0.237 121.457 121.223 -0.004 0.000 2.081 90 L HA -0.221 4.108 4.340 -0.018 0.000 0.212 90 L C 2.751 179.612 176.870 -0.015 0.000 1.080 90 L CA 2.057 56.888 54.840 -0.014 0.000 0.754 90 L CB -1.086 40.965 42.059 -0.012 0.000 0.893 90 L HN 0.474 nan 8.230 nan 0.000 0.433 91 T N -3.944 110.607 114.554 -0.006 0.000 2.951 91 T HA -0.198 4.141 4.350 -0.018 0.000 0.268 91 T C 1.756 176.454 174.700 -0.004 0.000 1.073 91 T CA 0.754 62.852 62.100 -0.004 0.000 1.134 91 T CB -0.181 68.688 68.868 0.002 0.000 0.884 91 T HN 0.355 nan 8.240 nan 0.000 0.479 92 Q N 0.769 120.570 119.800 0.001 0.000 2.297 92 Q HA 0.109 4.438 4.340 -0.018 0.000 0.204 92 Q C 2.072 178.073 176.000 0.002 0.000 0.962 92 Q CA 1.039 56.846 55.803 0.007 0.000 0.879 92 Q CB -0.332 28.415 28.738 0.016 0.000 0.947 92 Q HN 0.847 nan 8.270 nan 0.000 0.462 93 I N -4.435 116.121 120.570 -0.022 0.000 3.861 93 I HA 0.370 4.530 4.170 -0.018 0.000 0.329 93 I C 0.832 176.898 176.117 -0.086 0.000 1.321 93 I CA 0.358 61.620 61.300 -0.064 0.000 1.126 93 I CB -0.023 37.898 38.000 -0.132 0.000 1.018 93 I HN 0.073 nan 8.210 nan 0.000 0.407 94 G N 1.406 110.181 108.800 -0.042 0.000 2.176 94 G HA2 -0.306 3.644 3.960 -0.018 0.000 0.252 94 G HA3 -0.306 3.644 3.960 -0.018 0.000 0.252 94 G C 0.265 175.140 174.900 -0.041 0.000 1.024 94 G CA 0.127 45.207 45.100 -0.033 0.000 0.755 94 G HN 0.587 nan 8.290 nan 0.000 0.507 95 C N 1.574 120.846 119.300 -0.046 0.000 2.644 95 C HA 0.748 5.197 4.460 -0.018 0.000 0.417 95 C C 1.206 176.186 174.990 -0.017 0.000 1.304 95 C CA 0.897 59.892 59.018 -0.039 0.000 2.035 95 C CB -0.231 27.484 27.740 -0.042 0.000 2.673 95 C HN 1.101 nan 8.230 nan 0.000 0.602 96 T N 4.200 118.749 114.554 -0.007 0.000 2.903 96 T HA 0.585 4.924 4.350 -0.018 0.000 0.299 96 T C -1.014 173.700 174.700 0.023 0.000 1.093 96 T CA -0.846 61.259 62.100 0.008 0.000 1.002 96 T CB 1.305 70.176 68.868 0.006 0.000 1.127 96 T HN 0.481 nan 8.240 nan 0.000 0.488 97 L N 2.312 123.563 121.223 0.047 0.000 2.295 97 L HA 0.599 4.928 4.340 -0.018 0.000 0.285 97 L C -0.645 176.299 176.870 0.123 0.000 1.035 97 L CA -0.435 54.455 54.840 0.083 0.000 0.806 97 L CB 0.928 43.046 42.059 0.099 0.000 1.214 97 L HN 0.751 nan 8.230 nan 0.000 0.426 98 N N 5.157 123.944 118.700 0.145 0.000 2.295 98 N HA 0.625 5.354 4.740 -0.018 0.000 0.293 98 N C -1.284 174.381 175.510 0.259 0.000 1.040 98 N CA -0.196 52.938 53.050 0.140 0.000 0.840 98 N CB 2.474 40.999 38.487 0.064 0.000 1.468 98 N HN 0.486 nan 8.380 nan 0.000 0.478 99 F N 0.000 119.944 119.950 -0.010 0.000 2.286 99 F HA 0.000 4.516 4.527 -0.018 0.000 0.279 99 F CA 0.000 57.995 58.000 -0.009 0.000 1.383 99 F CB 0.000 38.990 39.000 -0.017 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574