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 2hgq_1_U DATA FIRST_RESID 1 DATA SEQUENCE MFAIVKTGGK QYRVEPGLKL RVEKLDAEPG ATVELPVLLL GGEKTVVGTP DATA SEQUENCE VVEGASVVAE VLGHGRGKKI LVSKFKAKVQ YRRKKGHRQP YTELLIKEIR DATA SEQUENCE G 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.392 176.300 0.154 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.544 32.600 -0.094 0.000 1.302 2 F N 3.649 123.613 119.950 0.022 0.000 2.332 2 F HA 0.228 4.755 4.527 -0.000 0.000 0.390 2 F C 0.860 176.650 175.800 -0.018 0.000 1.004 2 F CA -0.189 57.804 58.000 -0.011 0.000 0.990 2 F CB -1.189 37.785 39.000 -0.043 0.000 0.867 2 F HN 0.200 nan 8.300 nan 0.000 0.519 3 A N 4.311 127.257 122.820 0.210 0.000 2.313 3 A HA 0.917 5.237 4.320 -0.000 0.000 0.323 3 A C -0.832 176.768 177.584 0.026 0.000 1.133 3 A CA -0.701 51.453 52.037 0.196 0.000 0.847 3 A CB 1.278 20.478 19.000 0.333 0.000 1.308 3 A HN 0.413 nan 8.150 nan 0.000 0.475 4 I N 0.134 120.801 120.570 0.161 0.000 2.512 4 I HA 0.499 4.669 4.170 -0.000 0.000 0.287 4 I C 0.245 176.579 176.117 0.362 0.000 1.069 4 I CA -0.202 61.172 61.300 0.124 0.000 1.056 4 I CB 1.329 39.298 38.000 -0.052 0.000 1.229 4 I HN 0.283 nan 8.210 nan 0.000 0.429 5 V N 2.909 123.213 119.914 0.651 0.000 3.264 5 V HA 0.407 4.527 4.120 -0.000 0.000 0.217 5 V C 0.198 176.414 176.094 0.202 0.000 1.236 5 V CA -0.162 62.293 62.300 0.258 0.000 1.287 5 V CB -0.188 31.672 31.823 0.062 0.000 1.241 5 V HN 0.841 nan 8.190 nan 0.000 0.518 6 K N -0.118 120.430 120.400 0.246 0.000 6.222 6 K HA -0.106 4.214 4.320 -0.000 0.000 0.588 6 K C -0.519 176.120 176.600 0.064 0.000 2.571 6 K CA 0.711 57.097 56.287 0.166 0.000 2.013 6 K CB -0.836 31.743 32.500 0.132 0.000 2.494 6 K HN 0.583 nan 8.250 nan 0.000 0.241 7 T N -1.216 113.365 114.554 0.045 0.000 2.843 7 T HA 0.595 4.945 4.350 -0.000 0.000 0.302 7 T C 0.774 175.481 174.700 0.011 0.000 1.232 7 T CA 0.846 62.955 62.100 0.015 0.000 1.009 7 T CB 1.754 70.619 68.868 -0.006 0.000 1.254 7 T HN 1.324 nan 8.240 nan 0.000 0.504 8 G N 0.486 109.288 108.800 0.003 0.000 2.249 8 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.273 8 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.273 8 G C 1.029 175.931 174.900 0.003 0.000 0.995 8 G CA 1.357 46.457 45.100 0.000 0.000 0.671 8 G HN 2.040 nan 8.290 nan 0.000 0.539 9 G N -1.655 107.150 108.800 0.008 0.000 3.800 9 G HA2 0.309 4.269 3.960 -0.000 0.000 0.221 9 G HA3 0.309 4.269 3.960 -0.000 0.000 0.221 9 G C 0.250 175.157 174.900 0.011 0.000 0.893 9 G CA 0.457 45.560 45.100 0.006 0.000 0.986 9 G HN 1.317 nan 8.290 nan 0.000 0.719 10 K N -0.856 119.560 120.400 0.025 0.000 3.200 10 K HA -0.138 4.182 4.320 -0.000 0.000 0.254 10 K C 1.126 177.758 176.600 0.053 0.000 1.342 10 K CA 0.678 56.987 56.287 0.038 0.000 0.767 10 K CB -1.322 31.188 32.500 0.016 0.000 1.914 10 K HN 0.475 nan 8.250 nan 0.000 0.538 11 Q N -0.095 119.742 119.800 0.062 0.000 2.631 11 Q HA -0.099 4.241 4.340 -0.000 0.000 0.220 11 Q C 0.064 176.160 176.000 0.162 0.000 0.978 11 Q CA 0.979 56.827 55.803 0.075 0.000 0.961 11 Q CB -0.172 28.599 28.738 0.056 0.000 0.988 11 Q HN 0.333 nan 8.270 nan 0.000 0.567 12 Y N -0.293 119.997 120.300 -0.017 0.000 2.634 12 Y HA 0.571 5.121 4.550 0.000 0.000 0.340 12 Y C -0.858 175.026 175.900 -0.025 0.000 1.058 12 Y CA -1.720 56.370 58.100 -0.017 0.000 1.081 12 Y CB 1.608 40.067 38.460 -0.002 0.000 1.295 12 Y HN -0.145 nan 8.280 nan 0.000 0.487 13 R N 2.728 122.325 120.500 -1.505 0.000 3.300 13 R HA 0.332 4.672 4.340 -0.000 0.000 0.288 13 R C -2.418 173.287 176.300 -0.991 0.000 0.734 13 R CA 0.146 55.499 56.100 -1.246 0.000 0.959 13 R CB -0.814 29.178 30.300 -0.514 0.000 1.514 13 R HN 0.576 nan 8.270 nan 0.000 0.425 14 V N 0.384 119.738 119.914 -0.935 0.000 3.168 14 V HA 0.559 4.679 4.120 -0.000 0.000 0.305 14 V C -0.196 176.126 176.094 0.380 0.000 1.631 14 V CA -0.913 61.372 62.300 -0.026 0.000 1.005 14 V CB 2.268 34.251 31.823 0.266 0.000 1.059 14 V HN 0.502 nan 8.190 nan 0.000 0.481 15 E N 0.496 120.919 120.200 0.372 0.000 2.378 15 E HA 0.433 4.783 4.350 -0.000 0.000 0.173 15 E C -2.850 173.877 176.600 0.211 0.000 0.853 15 E CA -1.297 55.307 56.400 0.339 0.000 0.866 15 E CB 1.932 31.892 29.700 0.434 0.000 2.077 15 E HN 0.549 nan 8.360 nan 0.000 0.408 16 P HA 0.290 nan 4.420 nan 0.000 0.245 16 P C -0.793 176.563 177.300 0.092 0.000 1.740 16 P CA 0.028 63.188 63.100 0.100 0.000 1.125 16 P CB 0.306 32.046 31.700 0.066 0.000 1.747 17 G N 2.611 111.468 108.800 0.094 0.000 2.696 17 G HA2 0.397 4.357 3.960 -0.000 0.000 0.295 17 G HA3 0.397 4.357 3.960 -0.000 0.000 0.295 17 G C 0.422 175.363 174.900 0.068 0.000 1.398 17 G CA -0.967 44.179 45.100 0.077 0.000 0.920 17 G HN 0.388 nan 8.290 nan 0.000 0.492 18 L N -0.635 120.621 121.223 0.055 0.000 3.097 18 L HA 0.239 4.579 4.340 -0.000 0.000 0.268 18 L C 0.367 177.271 176.870 0.056 0.000 1.180 18 L CA -0.354 54.519 54.840 0.054 0.000 0.996 18 L CB -0.678 41.408 42.059 0.044 0.000 1.306 18 L HN 0.065 nan 8.230 nan 0.000 0.413 19 K N 3.200 123.638 120.400 0.063 0.000 1.826 19 K HA 0.018 4.338 4.320 -0.000 0.000 0.214 19 K C 0.363 176.997 176.600 0.056 0.000 1.139 19 K CA 0.232 56.554 56.287 0.059 0.000 1.311 19 K CB -1.063 31.487 32.500 0.083 0.000 1.014 19 K HN 0.617 nan 8.250 nan 0.000 0.272 20 L N 0.192 121.440 121.223 0.043 0.000 2.601 20 L HA 0.054 4.394 4.340 -0.000 0.000 0.277 20 L C -0.055 176.832 176.870 0.027 0.000 1.219 20 L CA 0.507 55.368 54.840 0.035 0.000 0.915 20 L CB 0.211 42.289 42.059 0.030 0.000 1.160 20 L HN 0.282 nan 8.230 nan 0.000 0.494 21 R N 2.982 123.493 120.500 0.017 0.000 2.566 21 R HA 0.546 4.886 4.340 -0.000 0.000 0.271 21 R C -0.955 175.343 176.300 -0.003 0.000 1.071 21 R CA -1.022 55.086 56.100 0.013 0.000 0.915 21 R CB 2.041 32.358 30.300 0.027 0.000 1.228 21 R HN 0.597 nan 8.270 nan 0.000 0.449 22 V N 1.157 121.073 119.914 0.003 0.000 3.899 22 V HA -0.298 3.822 4.120 -0.000 0.000 0.536 22 V C 0.438 176.525 176.094 -0.010 0.000 1.067 22 V CA 1.284 63.584 62.300 0.001 0.000 2.145 22 V CB -0.007 31.814 31.823 -0.003 0.000 2.414 22 V HN 0.959 nan 8.190 nan 0.000 0.525 23 E N 3.256 123.454 120.200 -0.003 0.000 1.993 23 E HA 0.250 4.600 4.350 -0.000 0.000 0.271 23 E C -0.280 176.302 176.600 -0.029 0.000 1.008 23 E CA -0.784 55.607 56.400 -0.016 0.000 0.814 23 E CB 0.490 30.189 29.700 -0.001 0.000 1.098 23 E HN 0.476 nan 8.360 nan 0.000 0.407 24 K N 5.362 125.729 120.400 -0.055 0.000 3.016 24 K HA 0.165 4.485 4.320 -0.000 0.000 0.226 24 K C 0.193 176.754 176.600 -0.064 0.000 1.245 24 K CA -0.380 55.871 56.287 -0.059 0.000 1.174 24 K CB 0.109 32.559 32.500 -0.083 0.000 1.572 24 K HN 0.626 nan 8.250 nan 0.000 0.462 25 L N 2.311 123.508 121.223 -0.045 0.000 2.449 25 L HA -0.055 4.285 4.340 -0.000 0.000 0.266 25 L C -0.177 176.675 176.870 -0.030 0.000 1.321 25 L CA 0.478 55.295 54.840 -0.038 0.000 1.194 25 L CB -0.126 41.917 42.059 -0.026 0.000 1.384 25 L HN 0.286 nan 8.230 nan 0.000 0.438 26 D N 1.518 121.898 120.400 -0.034 0.000 2.871 26 D HA 0.106 4.746 4.640 -0.000 0.000 0.291 26 D C 1.485 177.778 176.300 -0.011 0.000 1.150 26 D CA 0.667 54.655 54.000 -0.021 0.000 0.999 26 D CB 0.475 41.261 40.800 -0.022 0.000 1.452 26 D HN 0.488 nan 8.370 nan 0.000 0.465 27 A N 0.945 123.758 122.820 -0.012 0.000 2.275 27 A HA 0.074 4.394 4.320 -0.000 0.000 0.212 27 A C 1.657 179.255 177.584 0.023 0.000 1.201 27 A CA 0.275 52.321 52.037 0.015 0.000 0.843 27 A CB -0.052 18.972 19.000 0.041 0.000 0.873 27 A HN 0.049 nan 8.150 nan 0.000 0.492 28 E N 0.175 120.372 120.200 -0.005 0.000 2.150 28 E HA -0.107 4.243 4.350 -0.000 0.000 0.193 28 E C -1.045 175.561 176.600 0.010 0.000 0.985 28 E CA 0.677 57.077 56.400 -0.000 0.000 0.814 28 E CB -0.751 28.935 29.700 -0.024 0.000 0.752 28 E HN 0.386 nan 8.360 nan 0.000 0.466 29 P HA -0.097 nan 4.420 nan 0.000 0.238 29 P C -0.288 177.019 177.300 0.011 0.000 1.175 29 P CA 0.870 63.973 63.100 0.005 0.000 0.757 29 P CB -0.057 31.645 31.700 0.002 0.000 0.839 30 G N -1.677 107.135 108.800 0.020 0.000 2.731 30 G HA2 0.557 4.517 3.960 -0.000 0.000 0.298 30 G HA3 0.557 4.517 3.960 -0.000 0.000 0.298 30 G C -0.059 174.863 174.900 0.036 0.000 1.424 30 G CA -0.040 45.074 45.100 0.024 0.000 1.029 30 G HN 0.103 nan 8.290 nan 0.000 0.518 31 A N 1.207 124.045 122.820 0.030 0.000 2.177 31 A HA 0.375 4.695 4.320 -0.000 0.000 0.357 31 A C 1.427 179.043 177.584 0.054 0.000 1.521 31 A CA 0.921 52.980 52.037 0.036 0.000 1.102 31 A CB -0.959 18.055 19.000 0.023 0.000 1.264 31 A HN 1.123 nan 8.150 nan 0.000 0.588 32 T N 0.492 115.070 114.554 0.039 0.000 2.611 32 T HA 0.247 4.597 4.350 -0.000 0.000 0.232 32 T C 0.115 174.819 174.700 0.007 0.000 1.110 32 T CA 0.217 62.329 62.100 0.020 0.000 1.902 32 T CB -1.418 67.439 68.868 -0.018 0.000 1.097 32 T HN 0.425 nan 8.240 nan 0.000 0.498 33 V N 2.832 122.796 119.914 0.083 0.000 3.336 33 V HA 0.530 4.650 4.120 -0.000 0.000 0.314 33 V C 0.300 176.395 176.094 0.002 0.000 1.088 33 V CA -0.841 61.506 62.300 0.079 0.000 1.033 33 V CB 2.162 34.066 31.823 0.136 0.000 1.181 33 V HN 0.595 nan 8.190 nan 0.000 0.449 34 E N 0.468 120.689 120.200 0.034 0.000 2.336 34 E HA 0.863 5.213 4.350 -0.000 0.000 0.267 34 E C -1.563 175.127 176.600 0.150 0.000 0.906 34 E CA -0.396 55.997 56.400 -0.012 0.000 0.781 34 E CB 2.277 31.938 29.700 -0.064 0.000 1.261 34 E HN 0.416 nan 8.360 nan 0.000 0.436 35 L N 1.322 122.646 121.223 0.169 0.000 2.866 35 L HA 0.493 4.833 4.340 -0.000 0.000 0.262 35 L C -2.767 174.147 176.870 0.073 0.000 0.986 35 L CA -1.281 53.627 54.840 0.113 0.000 0.925 35 L CB 2.788 44.908 42.059 0.103 0.000 1.484 35 L HN 0.436 nan 8.230 nan 0.000 0.414 36 P HA 0.435 nan 4.420 nan 0.000 0.298 36 P C -1.835 175.455 177.300 -0.017 0.000 1.334 36 P CA -0.591 62.508 63.100 -0.001 0.000 0.942 36 P CB 2.573 34.271 31.700 -0.003 0.000 1.162 37 V N 4.790 124.681 119.914 -0.040 0.000 2.495 37 V HA 0.347 4.467 4.120 -0.000 0.000 0.298 37 V C 0.103 176.178 176.094 -0.032 0.000 1.031 37 V CA -1.263 61.009 62.300 -0.046 0.000 0.871 37 V CB 1.131 32.900 31.823 -0.092 0.000 0.988 37 V HN 0.419 nan 8.190 nan 0.000 0.432 38 L N 6.278 127.493 121.223 -0.013 0.000 2.462 38 L HA 0.438 4.778 4.340 -0.000 0.000 0.272 38 L C 0.368 177.244 176.870 0.010 0.000 1.166 38 L CA -0.230 54.610 54.840 -0.000 0.000 0.880 38 L CB 0.037 42.099 42.059 0.004 0.000 1.142 38 L HN 0.499 nan 8.230 nan 0.000 0.473 39 L N 4.045 125.278 121.223 0.018 0.000 2.257 39 L HA 0.219 4.559 4.340 -0.000 0.000 0.208 39 L C 0.060 176.959 176.870 0.048 0.000 1.157 39 L CA -0.258 54.608 54.840 0.042 0.000 0.836 39 L CB -0.158 41.930 42.059 0.048 0.000 1.175 39 L HN 0.682 nan 8.230 nan 0.000 0.589 40 L N -0.237 121.023 121.223 0.062 0.000 5.519 40 L HA 0.190 4.530 4.340 -0.000 0.000 0.238 40 L C -0.429 176.481 176.870 0.066 0.000 1.203 40 L CA 0.278 55.149 54.840 0.051 0.000 0.939 40 L CB 0.172 42.257 42.059 0.044 0.000 1.577 40 L HN 0.869 nan 8.230 nan 0.000 0.387 41 G N 2.006 110.839 108.800 0.054 0.000 2.754 41 G HA2 0.149 4.109 3.960 -0.000 0.000 0.215 41 G HA3 0.149 4.109 3.960 -0.000 0.000 0.215 41 G C 0.168 175.108 174.900 0.067 0.000 1.121 41 G CA -0.246 44.885 45.100 0.051 0.000 0.954 41 G HN 1.049 nan 8.290 nan 0.000 0.511 42 G N 0.189 109.022 108.800 0.056 0.000 2.351 42 G HA2 0.605 4.565 3.960 -0.000 0.000 0.287 42 G HA3 0.605 4.565 3.960 -0.000 0.000 0.287 42 G C -0.079 174.851 174.900 0.051 0.000 1.159 42 G CA 0.557 45.693 45.100 0.060 0.000 0.929 42 G HN 0.906 nan 8.290 nan 0.000 0.435 43 E N 2.540 122.776 120.200 0.061 0.000 2.506 43 E HA 0.218 4.568 4.350 -0.000 0.000 0.308 43 E C -1.455 175.182 176.600 0.061 0.000 0.931 43 E CA -0.774 55.656 56.400 0.050 0.000 0.800 43 E CB 1.349 31.074 29.700 0.040 0.000 1.292 43 E HN 0.349 nan 8.360 nan 0.000 0.401 44 K N 2.494 122.920 120.400 0.043 0.000 2.535 44 K HA 0.272 4.592 4.320 -0.000 0.000 0.251 44 K C -0.600 176.002 176.600 0.003 0.000 0.942 44 K CA -0.791 55.516 56.287 0.034 0.000 0.798 44 K CB 1.322 33.845 32.500 0.038 0.000 1.267 44 K HN 0.616 nan 8.250 nan 0.000 0.434 45 T N 0.366 114.904 114.554 -0.026 0.000 2.660 45 T HA -0.150 4.200 4.350 -0.000 0.000 0.439 45 T C 0.863 175.548 174.700 -0.026 0.000 0.776 45 T CA 1.152 63.224 62.100 -0.046 0.000 3.485 45 T CB -1.306 67.516 68.868 -0.076 0.000 1.021 45 T HN 0.624 nan 8.240 nan 0.000 0.333 46 V N -1.795 118.112 119.914 -0.012 0.000 0.446 46 V HA -0.209 3.911 4.120 -0.000 0.000 0.092 46 V C 1.023 177.117 176.094 0.001 0.000 2.538 46 V CA 0.767 63.062 62.300 -0.007 0.000 3.712 46 V CB -0.924 30.893 31.823 -0.010 0.000 0.984 46 V HN 0.550 nan 8.190 nan 0.000 1.034 47 V N 2.921 122.837 119.914 0.003 0.000 2.390 47 V HA 0.581 4.701 4.120 -0.000 0.000 0.260 47 V C 0.807 176.909 176.094 0.014 0.000 1.043 47 V CA 1.263 63.568 62.300 0.008 0.000 1.047 47 V CB 0.272 32.100 31.823 0.009 0.000 1.066 47 V HN 0.659 nan 8.190 nan 0.000 0.481 48 G N 3.651 112.459 108.800 0.014 0.000 2.478 48 G HA2 0.770 4.730 3.960 -0.000 0.000 0.317 48 G HA3 0.770 4.730 3.960 -0.000 0.000 0.317 48 G C -0.571 174.338 174.900 0.016 0.000 1.259 48 G CA -0.324 44.787 45.100 0.018 0.000 0.933 48 G HN 0.720 nan 8.290 nan 0.000 0.478 49 T N 0.630 115.196 114.554 0.020 0.000 3.230 49 T HA 0.459 4.809 4.350 -0.000 0.000 0.390 49 T C -3.253 171.460 174.700 0.021 0.000 1.761 49 T CA -0.882 61.229 62.100 0.018 0.000 1.129 49 T CB 1.416 70.293 68.868 0.015 0.000 1.583 49 T HN 0.624 nan 8.240 nan 0.000 0.480 50 P HA -0.161 nan 4.420 nan 0.000 0.255 50 P C 0.857 178.171 177.300 0.023 0.000 1.074 50 P CA 0.257 63.368 63.100 0.018 0.000 0.749 50 P CB 0.126 31.835 31.700 0.015 0.000 0.644 51 V N 2.926 122.853 119.914 0.021 0.000 3.406 51 V HA -0.110 4.010 4.120 -0.000 0.000 0.263 51 V C 2.408 178.515 176.094 0.021 0.000 1.172 51 V CA 0.906 63.221 62.300 0.025 0.000 1.140 51 V CB -0.065 31.772 31.823 0.023 0.000 0.784 51 V HN 0.395 nan 8.190 nan 0.000 0.467 52 V N 0.756 120.679 119.914 0.016 0.000 2.216 52 V HA -0.260 3.860 4.120 -0.000 0.000 0.243 52 V C 2.548 178.651 176.094 0.015 0.000 1.044 52 V CA 2.399 64.708 62.300 0.014 0.000 0.995 52 V CB -0.359 31.471 31.823 0.011 0.000 0.633 52 V HN 0.551 nan 8.190 nan 0.000 0.446 53 E N 0.480 120.689 120.200 0.015 0.000 2.130 53 E HA -0.172 4.178 4.350 -0.000 0.000 0.196 53 E C 2.149 178.761 176.600 0.020 0.000 0.998 53 E CA 1.392 57.801 56.400 0.016 0.000 0.806 53 E CB -0.917 28.793 29.700 0.015 0.000 0.738 53 E HN 0.635 nan 8.360 nan 0.000 0.459 54 G N 0.994 109.809 108.800 0.025 0.000 2.529 54 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.219 54 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.219 54 G C 1.720 176.635 174.900 0.025 0.000 1.177 54 G CA 1.388 46.507 45.100 0.031 0.000 0.773 54 G HN 0.430 nan 8.290 nan 0.000 0.573 55 A N 0.164 122.997 122.820 0.021 0.000 1.948 55 A HA 0.040 4.360 4.320 -0.000 0.000 0.220 55 A C 2.098 179.690 177.584 0.013 0.000 1.177 55 A CA 2.282 54.329 52.037 0.017 0.000 0.636 55 A CB -0.402 18.607 19.000 0.014 0.000 0.815 55 A HN 1.129 nan 8.150 nan 0.000 0.449 56 S N -1.397 114.311 115.700 0.013 0.000 2.143 56 S HA 0.606 5.076 4.470 -0.000 0.000 0.188 56 S C -0.206 174.401 174.600 0.011 0.000 1.431 56 S CA -0.035 58.171 58.200 0.011 0.000 1.253 56 S CB -0.119 63.087 63.200 0.009 0.000 1.137 56 S HN 0.393 nan 8.310 nan 0.000 0.457 57 V N -0.089 119.832 119.914 0.012 0.000 4.318 57 V HA 0.371 4.491 4.120 -0.000 0.000 0.317 57 V C 0.150 176.251 176.094 0.011 0.000 1.676 57 V CA -0.567 61.739 62.300 0.011 0.000 0.863 57 V CB 0.315 32.146 31.823 0.014 0.000 1.083 57 V HN 0.355 nan 8.190 nan 0.000 0.468 58 V N 0.933 120.855 119.914 0.013 0.000 3.367 58 V HA 0.455 4.575 4.120 -0.000 0.000 0.304 58 V C 0.436 176.536 176.094 0.009 0.000 1.131 58 V CA 1.010 63.316 62.300 0.011 0.000 1.233 58 V CB 0.247 32.079 31.823 0.015 0.000 1.021 58 V HN 1.172 nan 8.190 nan 0.000 0.497 59 A N 1.895 124.717 122.820 0.002 0.000 2.532 59 A HA 0.874 5.194 4.320 -0.000 0.000 0.290 59 A C -0.826 176.748 177.584 -0.017 0.000 1.143 59 A CA -0.623 51.410 52.037 -0.008 0.000 0.728 59 A CB 1.944 20.939 19.000 -0.008 0.000 1.317 59 A HN 0.728 nan 8.150 nan 0.000 0.414 60 E N -1.260 118.915 120.200 -0.042 0.000 2.355 60 E HA 0.817 5.167 4.350 -0.000 0.000 0.261 60 E C -1.225 175.347 176.600 -0.046 0.000 0.943 60 E CA -0.386 55.982 56.400 -0.053 0.000 0.806 60 E CB 2.080 31.718 29.700 -0.102 0.000 1.286 60 E HN 0.578 nan 8.360 nan 0.000 0.424 61 V N 0.787 120.678 119.914 -0.038 0.000 3.216 61 V HA 0.502 4.622 4.120 -0.000 0.000 0.302 61 V C -0.979 175.102 176.094 -0.022 0.000 1.286 61 V CA -0.803 61.490 62.300 -0.011 0.000 1.048 61 V CB 1.867 33.684 31.823 -0.011 0.000 1.081 61 V HN 0.477 nan 8.190 nan 0.000 0.442 62 L N 0.832 122.053 121.223 -0.003 0.000 2.277 62 L HA 0.879 5.219 4.340 -0.000 0.000 0.254 62 L C 0.090 176.554 176.870 -0.678 0.000 1.044 62 L CA -0.726 53.998 54.840 -0.194 0.000 0.842 62 L CB 2.356 44.428 42.059 0.021 0.000 1.422 62 L HN 0.809 nan 8.230 nan 0.000 0.422 63 G N -0.421 107.972 108.800 -0.678 0.000 2.574 63 G HA2 0.677 4.637 3.960 -0.000 0.000 0.306 63 G HA3 0.677 4.637 3.960 -0.000 0.000 0.306 63 G C -1.015 173.545 174.900 -0.567 0.000 1.334 63 G CA -0.172 44.579 45.100 -0.582 0.000 0.954 63 G HN 0.731 nan 8.290 nan 0.000 0.500 64 H N 0.278 119.346 119.070 -0.004 0.000 2.960 64 H HA 0.857 5.413 4.556 -0.000 0.000 0.338 64 H C 0.006 175.334 175.328 0.000 0.000 1.261 64 H CA -0.919 55.128 56.048 -0.001 0.000 1.136 64 H CB 2.205 31.965 29.762 -0.003 0.000 1.875 64 H HN 0.888 nan 8.280 nan 0.000 0.550 65 G N -0.780 108.112 108.800 0.152 0.000 2.489 65 G HA2 0.394 4.354 3.960 -0.000 0.000 0.305 65 G HA3 0.394 4.354 3.960 -0.000 0.000 0.305 65 G C -0.170 174.764 174.900 0.056 0.000 1.311 65 G CA 0.004 45.153 45.100 0.083 0.000 0.813 65 G HN 0.977 nan 8.290 nan 0.000 0.480 66 R N -2.159 118.363 120.500 0.037 0.000 1.223 66 R HA -0.137 4.203 4.340 -0.000 0.000 0.016 66 R C 1.554 177.867 176.300 0.020 0.000 0.961 66 R CA 2.573 58.689 56.100 0.027 0.000 1.981 66 R CB -1.674 28.644 30.300 0.029 0.000 0.135 66 R HN 2.814 nan 8.270 nan 0.000 0.732 67 G N 1.377 110.189 108.800 0.020 0.000 3.102 67 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.200 67 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.200 67 G C 0.407 175.319 174.900 0.020 0.000 1.685 67 G CA 0.873 45.982 45.100 0.014 0.000 1.299 67 G HN 0.720 nan 8.290 nan 0.000 0.576 68 K N -1.167 119.246 120.400 0.023 0.000 7.969 68 K HA -0.094 4.226 4.320 -0.000 0.000 0.189 68 K C 0.593 177.210 176.600 0.028 0.000 1.590 68 K CA 1.854 58.159 56.287 0.030 0.000 0.918 68 K CB -1.566 30.957 32.500 0.039 0.000 0.382 68 K HN 1.431 nan 8.250 nan 0.000 0.426 69 K N -0.897 119.524 120.400 0.036 0.000 7.011 69 K HA 0.069 4.389 4.320 -0.000 0.000 0.725 69 K C -0.966 175.656 176.600 0.035 0.000 1.153 69 K CA 0.312 56.613 56.287 0.022 0.000 1.042 69 K CB -0.817 31.690 32.500 0.012 0.000 1.777 69 K HN 0.335 nan 8.250 nan 0.000 0.922 70 I N 3.439 124.020 120.570 0.019 0.000 2.529 70 I HA 0.164 4.334 4.170 -0.000 0.000 0.284 70 I C 0.632 176.795 176.117 0.077 0.000 1.082 70 I CA -0.032 61.288 61.300 0.033 0.000 1.406 70 I CB 0.286 38.287 38.000 0.002 0.000 1.405 70 I HN 0.297 nan 8.210 nan 0.000 0.548 71 L N 7.142 128.445 121.223 0.133 0.000 3.108 71 L HA 0.275 4.615 4.340 -0.000 0.000 0.251 71 L C 0.207 177.146 176.870 0.116 0.000 1.315 71 L CA -0.408 54.503 54.840 0.118 0.000 1.048 71 L CB -0.172 41.967 42.059 0.132 0.000 1.432 71 L HN 0.658 nan 8.230 nan 0.000 0.543 72 V N -1.405 118.568 119.914 0.099 0.000 0.690 72 V HA -0.363 3.757 4.120 -0.000 0.000 0.092 72 V C 0.541 176.697 176.094 0.103 0.000 0.774 72 V CA 0.545 62.890 62.300 0.076 0.000 3.098 72 V CB -1.730 30.119 31.823 0.043 0.000 0.185 72 V HN 1.018 nan 8.190 nan 0.000 0.075 73 S N 0.061 115.779 115.700 0.029 0.000 3.393 73 S HA -0.084 4.386 4.470 -0.000 0.000 0.857 73 S C -0.872 173.567 174.600 -0.269 0.000 1.163 73 S CA 1.050 59.206 58.200 -0.073 0.000 0.985 73 S CB -0.668 62.624 63.200 0.154 0.000 0.687 73 S HN 1.813 nan 8.310 nan 0.000 0.270 74 K N 1.385 121.328 120.400 -0.762 0.000 2.378 74 K HA 0.869 5.189 4.320 -0.000 0.000 0.244 74 K C -0.992 174.535 176.600 -1.788 0.000 1.039 74 K CA -0.718 55.078 56.287 -0.819 0.000 0.863 74 K CB 0.674 32.998 32.500 -0.294 0.000 1.326 74 K HN 0.670 nan 8.250 nan 0.000 0.460 75 F N 0.421 120.411 119.950 0.067 0.000 2.653 75 F HA 0.355 4.882 4.527 -0.000 0.000 0.327 75 F C -0.153 175.672 175.800 0.041 0.000 1.195 75 F CA -0.844 57.187 58.000 0.053 0.000 0.993 75 F CB 1.912 40.950 39.000 0.064 0.000 1.259 75 F HN 0.020 nan 8.300 nan 0.000 0.478 76 K N 2.311 122.761 120.400 0.085 0.000 2.265 76 K HA 0.727 5.047 4.320 -0.000 0.000 0.267 76 K C -0.472 176.173 176.600 0.075 0.000 0.994 76 K CA -0.675 55.645 56.287 0.054 0.000 0.860 76 K CB 2.192 34.696 32.500 0.006 0.000 1.099 76 K HN 0.714 nan 8.250 nan 0.000 0.448 77 A N 4.561 127.423 122.820 0.070 0.000 2.415 77 A HA 0.220 4.540 4.320 -0.000 0.000 0.309 77 A C -0.049 177.565 177.584 0.050 0.000 1.356 77 A CA -0.215 51.861 52.037 0.064 0.000 0.998 77 A CB -0.106 18.929 19.000 0.058 0.000 1.145 77 A HN 0.805 nan 8.150 nan 0.000 0.545 78 K N 1.025 121.461 120.400 0.060 0.000 2.512 78 K HA 0.778 5.098 4.320 -0.000 0.000 0.263 78 K C -1.563 175.098 176.600 0.102 0.000 0.966 78 K CA -0.704 55.623 56.287 0.065 0.000 0.851 78 K CB 2.302 34.832 32.500 0.051 0.000 1.395 78 K HN 0.493 nan 8.250 nan 0.000 0.440 79 V N 0.704 120.701 119.914 0.139 0.000 2.808 79 V HA 0.199 4.319 4.120 -0.000 0.000 0.308 79 V C 1.122 177.334 176.094 0.198 0.000 1.099 79 V CA -0.892 61.574 62.300 0.277 0.000 0.920 79 V CB 1.248 33.304 31.823 0.389 0.000 1.014 79 V HN 1.038 nan 8.190 nan 0.000 0.425 80 Q N 2.061 121.908 119.800 0.077 0.000 2.156 80 Q HA -0.274 4.066 4.340 -0.000 0.000 0.211 80 Q C 1.457 177.410 176.000 -0.078 0.000 0.995 80 Q CA 2.613 58.358 55.803 -0.097 0.000 0.877 80 Q CB -0.961 27.602 28.738 -0.292 0.000 0.920 80 Q HN 0.850 nan 8.270 nan 0.000 0.416 81 Y N 0.884 121.187 120.300 0.004 0.000 2.405 81 Y HA -0.163 4.387 4.550 -0.000 0.000 0.282 81 Y C 0.758 176.659 175.900 0.003 0.000 1.182 81 Y CA 1.441 59.543 58.100 0.004 0.000 1.312 81 Y CB -0.150 38.313 38.460 0.005 0.000 0.971 81 Y HN 0.208 nan 8.280 nan 0.000 0.560 82 R N -0.404 120.162 120.500 0.109 0.000 2.799 82 R HA -0.057 4.283 4.340 -0.000 0.000 0.335 82 R C -0.795 175.540 176.300 0.057 0.000 1.025 82 R CA -0.026 56.112 56.100 0.064 0.000 0.714 82 R CB -0.955 29.376 30.300 0.052 0.000 1.707 82 R HN 0.200 nan 8.270 nan 0.000 0.424 83 R N 1.514 122.052 120.500 0.062 0.000 2.709 83 R HA 0.387 4.727 4.340 -0.000 0.000 0.270 83 R C -1.969 174.355 176.300 0.040 0.000 1.038 83 R CA -0.479 55.648 56.100 0.044 0.000 0.872 83 R CB 1.229 31.554 30.300 0.042 0.000 1.259 83 R HN 0.053 nan 8.270 nan 0.000 0.473 84 K N 1.598 122.013 120.400 0.025 0.000 2.579 84 K HA 0.388 4.708 4.320 -0.000 0.000 0.257 84 K C -1.621 174.981 176.600 0.003 0.000 0.950 84 K CA -0.839 55.459 56.287 0.019 0.000 0.862 84 K CB 1.226 33.736 32.500 0.016 0.000 1.317 84 K HN 0.686 nan 8.250 nan 0.000 0.436 85 K N 0.625 121.026 120.400 0.002 0.000 2.525 85 K HA 0.868 5.188 4.320 -0.000 0.000 0.254 85 K C -0.839 175.749 176.600 -0.019 0.000 0.934 85 K CA -1.136 55.139 56.287 -0.021 0.000 0.802 85 K CB 2.567 35.057 32.500 -0.016 0.000 1.295 85 K HN 0.701 nan 8.250 nan 0.000 0.433 86 G N 1.406 110.166 108.800 -0.066 0.000 2.690 86 G HA2 0.560 4.520 3.960 -0.000 0.000 0.291 86 G HA3 0.560 4.520 3.960 -0.000 0.000 0.291 86 G C -1.756 173.079 174.900 -0.109 0.000 1.403 86 G CA -0.320 44.761 45.100 -0.031 0.000 0.864 86 G HN 0.553 nan 8.290 nan 0.000 0.480 87 H N -0.618 118.516 119.070 0.107 0.000 2.931 87 H HA 0.590 5.146 4.556 -0.000 0.000 0.331 87 H C -0.590 174.839 175.328 0.167 0.000 1.273 87 H CA -0.703 55.411 56.048 0.111 0.000 1.171 87 H CB 2.297 32.123 29.762 0.106 0.000 1.898 87 H HN 0.608 nan 8.280 nan 0.000 0.562 88 R N 1.220 121.949 120.500 0.383 0.000 2.428 88 R HA 0.185 4.525 4.340 -0.000 0.000 0.294 88 R C -0.464 176.002 176.300 0.277 0.000 1.000 88 R CA -0.523 55.731 56.100 0.257 0.000 0.960 88 R CB 0.843 31.229 30.300 0.143 0.000 1.076 88 R HN 0.583 nan 8.270 nan 0.000 0.475 89 Q N 5.233 125.297 119.800 0.441 0.000 2.318 89 Q HA 0.064 4.404 4.340 -0.000 0.000 0.270 89 Q C -1.964 174.153 176.000 0.195 0.000 1.237 89 Q CA -1.217 54.867 55.803 0.468 0.000 0.937 89 Q CB 0.621 29.707 28.738 0.581 0.000 1.375 89 Q HN 0.353 nan 8.270 nan 0.000 0.452 90 P HA 0.218 nan 4.420 nan 0.000 0.294 90 P C -1.640 175.095 177.300 -0.941 0.000 1.389 90 P CA -0.224 62.645 63.100 -0.385 0.000 0.875 90 P CB 0.331 31.817 31.700 -0.356 0.000 1.018 91 Y N 0.733 121.035 120.300 0.003 0.000 2.552 91 Y HA 0.692 5.242 4.550 0.000 0.000 0.337 91 Y C 0.559 176.457 175.900 -0.003 0.000 1.094 91 Y CA -0.328 57.770 58.100 -0.005 0.000 1.028 91 Y CB 2.542 40.999 38.460 -0.006 0.000 1.321 91 Y HN 0.368 nan 8.280 nan 0.000 0.456 92 T N 1.196 115.823 114.554 0.122 0.000 2.636 92 T HA 0.552 4.902 4.350 -0.000 0.000 0.298 92 T C -2.410 172.313 174.700 0.040 0.000 1.849 92 T CA -0.747 61.393 62.100 0.067 0.000 0.963 92 T CB 1.335 70.221 68.868 0.029 0.000 1.907 92 T HN 0.832 nan 8.240 nan 0.000 0.496 93 E N 0.873 121.086 120.200 0.022 0.000 2.388 93 E HA 0.573 4.923 4.350 -0.000 0.000 0.282 93 E C -1.493 175.106 176.600 -0.003 0.000 1.026 93 E CA -0.982 55.419 56.400 0.002 0.000 0.820 93 E CB 0.632 30.329 29.700 -0.004 0.000 1.226 93 E HN 0.567 nan 8.360 nan 0.000 0.432 94 L N 2.566 123.779 121.223 -0.016 0.000 2.416 94 L HA 0.307 4.647 4.340 -0.000 0.000 0.272 94 L C -0.175 176.689 176.870 -0.011 0.000 1.161 94 L CA -0.515 54.323 54.840 -0.004 0.000 0.845 94 L CB 0.123 42.180 42.059 -0.004 0.000 1.119 94 L HN 0.478 nan 8.230 nan 0.000 0.464 95 L N 4.062 125.298 121.223 0.022 0.000 2.357 95 L HA 0.449 4.789 4.340 -0.000 0.000 0.273 95 L C -0.096 176.828 176.870 0.090 0.000 1.080 95 L CA -0.999 53.861 54.840 0.034 0.000 0.803 95 L CB 1.328 43.410 42.059 0.038 0.000 1.174 95 L HN 0.434 nan 8.230 nan 0.000 0.443 96 I N -0.341 120.288 120.570 0.099 0.000 2.396 96 I HA 0.398 4.568 4.170 -0.000 0.000 0.292 96 I C -0.571 175.632 176.117 0.144 0.000 0.999 96 I CA -0.537 60.896 61.300 0.221 0.000 1.310 96 I CB 0.729 38.868 38.000 0.232 0.000 1.404 96 I HN 0.381 nan 8.210 nan 0.000 0.496 97 K N 5.180 125.646 120.400 0.109 0.000 2.367 97 K HA 0.363 4.683 4.320 -0.000 0.000 0.263 97 K C -0.751 175.850 176.600 0.002 0.000 1.000 97 K CA -0.368 55.940 56.287 0.035 0.000 0.891 97 K CB 1.005 33.506 32.500 0.001 0.000 1.117 97 K HN 0.548 nan 8.250 nan 0.000 0.443 98 E N 3.223 123.440 120.200 0.029 0.000 2.415 98 E HA -0.016 4.334 4.350 -0.000 0.000 0.260 98 E C -0.250 176.347 176.600 -0.005 0.000 1.016 98 E CA 0.409 56.820 56.400 0.019 0.000 0.924 98 E CB 0.481 30.215 29.700 0.056 0.000 0.961 98 E HN 0.433 nan 8.360 nan 0.000 0.459 99 I N 5.387 125.940 120.570 -0.028 0.000 2.337 99 I HA 0.118 4.288 4.170 -0.000 0.000 0.285 99 I C 1.151 177.258 176.117 -0.017 0.000 1.041 99 I CA -0.770 60.510 61.300 -0.033 0.000 1.199 99 I CB 0.446 38.408 38.000 -0.063 0.000 1.370 99 I HN 0.363 nan 8.210 nan 0.000 0.470 100 R N 4.027 124.528 120.500 0.002 0.000 1.301 100 R HA 0.068 4.408 4.340 -0.000 0.000 0.055 100 R C 0.784 177.089 176.300 0.009 0.000 0.421 100 R CA 0.847 56.957 56.100 0.017 0.000 2.104 100 R CB -0.909 29.402 30.300 0.020 0.000 0.461 100 R HN 0.851 nan 8.270 nan 0.000 0.780 101 G N 0.000 108.808 108.800 0.013 0.000 5.446 101 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 101 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 101 G CA 0.000 45.106 45.100 0.010 0.000 0.502 101 G HN 0.000 nan 8.290 nan 0.000 0.925