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 1vs6_1_J DATA FIRST_RESID 1 DATA SEQUENCE MKTFTAKPET VKRDWYVVDA TGKTLGRLAT ELARRLRGKH KAEYTPHVDT DATA SEQUENCE GDYIIVLNAD KVAVTGNKRT DKVYYHHTGH IGGIKQATFE EMIARRPERV DATA SEQUENCE IEIAVKGMLP KGPLGRAMFR KLKVYAGNEH NHAAQQPQVL 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 0.000 176.314 176.300 0.024 0.000 1.140 1 M CA 0.000 55.310 55.300 0.017 0.000 0.988 1 M CB 0.000 32.611 32.600 0.019 0.000 1.302 2 K N 2.301 122.720 120.400 0.032 0.000 2.110 2 K HA 0.221 4.541 4.320 0.000 0.000 0.260 2 K C -0.089 176.561 176.600 0.082 0.000 1.126 2 K CA 0.079 56.392 56.287 0.044 0.000 1.005 2 K CB -0.746 31.777 32.500 0.037 0.000 1.336 2 K HN 0.696 nan 8.250 nan 0.000 0.369 3 T N 2.871 117.468 114.554 0.072 0.000 2.792 3 T HA 0.139 4.489 4.350 0.000 0.000 0.286 3 T C -0.627 174.187 174.700 0.190 0.000 0.970 3 T CA 0.225 62.376 62.100 0.085 0.000 1.187 3 T CB -0.624 68.273 68.868 0.049 0.000 0.915 3 T HN 0.438 nan 8.240 nan 0.000 0.529 4 F N 3.713 123.646 119.950 -0.028 0.000 3.185 4 F HA 0.160 4.687 4.527 0.000 0.000 0.303 4 F C -0.264 175.520 175.800 -0.026 0.000 0.928 4 F CA -0.674 57.307 58.000 -0.032 0.000 1.374 4 F CB -0.209 38.775 39.000 -0.027 0.000 1.606 4 F HN 0.507 nan 8.300 nan 0.000 0.828 5 T N 5.383 119.662 114.554 -0.459 0.000 2.866 5 T HA 0.478 4.828 4.350 0.000 0.000 0.293 5 T C 0.992 175.402 174.700 -0.485 0.000 1.005 5 T CA 0.796 62.677 62.100 -0.364 0.000 1.162 5 T CB 0.716 69.384 68.868 -0.334 0.000 0.968 5 T HN 0.840 nan 8.240 nan 0.000 0.530 6 A N 3.434 126.174 122.820 -0.133 0.000 2.250 6 A HA 0.263 4.583 4.320 0.000 0.000 0.284 6 A C 0.722 178.297 177.584 -0.015 0.000 1.269 6 A CA -0.065 51.986 52.037 0.024 0.000 0.834 6 A CB 0.022 19.067 19.000 0.074 0.000 1.146 6 A HN 0.751 nan 8.150 nan 0.000 0.509 7 K N 0.050 120.498 120.400 0.081 0.000 2.296 7 K HA 0.425 4.745 4.320 0.000 0.000 0.257 7 K C -2.321 174.315 176.600 0.060 0.000 1.088 7 K CA -1.437 54.895 56.287 0.075 0.000 0.980 7 K CB 0.512 33.076 32.500 0.107 0.000 1.430 7 K HN 0.267 nan 8.250 nan 0.000 0.441 8 P HA -0.136 nan 4.420 nan 0.000 0.236 8 P C -1.084 176.232 177.300 0.027 0.000 1.172 8 P CA 0.432 63.568 63.100 0.061 0.000 0.759 8 P CB 0.012 31.785 31.700 0.123 0.000 0.843 9 E N -0.086 120.130 120.200 0.027 0.000 2.340 9 E HA -0.212 4.138 4.350 0.000 0.000 0.240 9 E C -0.487 176.101 176.600 -0.019 0.000 1.154 9 E CA 0.548 56.954 56.400 0.010 0.000 0.717 9 E CB -2.103 27.602 29.700 0.007 0.000 1.250 9 E HN 0.441 nan 8.360 nan 0.000 0.386 10 T N -3.642 110.893 114.554 -0.031 0.000 3.580 10 T HA -0.236 4.114 4.350 0.000 0.000 0.402 10 T C 0.536 175.151 174.700 -0.141 0.000 0.765 10 T CA 0.673 62.719 62.100 -0.089 0.000 2.064 10 T CB -2.047 66.784 68.868 -0.062 0.000 1.724 10 T HN 0.525 nan 8.240 nan 0.000 0.719 11 V N 0.688 120.499 119.914 -0.170 0.000 2.667 11 V HA 0.119 4.239 4.120 0.000 0.000 0.252 11 V C 1.467 177.391 176.094 -0.283 0.000 1.065 11 V CA 1.906 64.106 62.300 -0.166 0.000 1.083 11 V CB -0.251 31.533 31.823 -0.066 0.000 0.692 11 V HN 1.055 nan 8.190 nan 0.000 0.468 12 K N 1.037 121.104 120.400 -0.554 0.000 2.143 12 K HA 0.521 4.841 4.320 0.000 0.000 0.272 12 K C -0.404 175.972 176.600 -0.374 0.000 1.001 12 K CA -0.441 55.506 56.287 -0.567 0.000 0.915 12 K CB 1.068 32.935 32.500 -1.056 0.000 1.047 12 K HN 0.154 nan 8.250 nan 0.000 0.458 13 R N 2.704 123.008 120.500 -0.327 0.000 3.039 13 R HA 0.167 4.507 4.340 0.000 0.000 0.264 13 R C -1.780 174.214 176.300 -0.510 0.000 1.708 13 R CA -0.584 55.343 56.100 -0.289 0.000 1.134 13 R CB 1.005 31.166 30.300 -0.233 0.000 1.386 13 R HN 0.741 nan 8.270 nan 0.000 0.477 14 D N 2.819 122.948 120.400 -0.451 0.000 2.280 14 D HA 0.146 4.786 4.640 0.000 0.000 0.243 14 D C 0.022 175.896 176.300 -0.711 0.000 1.129 14 D CA -0.072 53.427 54.000 -0.836 0.000 0.848 14 D CB 0.655 41.246 40.800 -0.348 0.000 1.107 14 D HN 0.265 nan 8.370 nan 0.000 0.471 15 W N 2.834 123.926 121.300 -0.348 0.000 2.218 15 W HA 0.447 5.107 4.660 0.000 0.000 0.326 15 W C -0.495 175.482 176.519 -0.904 0.000 1.276 15 W CA -0.769 56.300 57.345 -0.460 0.000 1.210 15 W CB -0.145 29.229 29.460 -0.144 0.000 1.143 15 W HN 0.301 nan 8.180 nan 0.000 0.563 16 Y N -0.272 120.020 120.300 -0.014 0.000 2.625 16 Y HA 0.460 5.010 4.550 0.000 0.000 0.338 16 Y C -0.572 175.292 175.900 -0.059 0.000 1.123 16 Y CA -1.421 56.690 58.100 0.018 0.000 1.046 16 Y CB 2.095 40.573 38.460 0.031 0.000 1.299 16 Y HN 0.063 nan 8.280 nan 0.000 0.464 17 V N 3.032 123.048 119.914 0.171 0.000 2.462 17 V HA 0.327 4.447 4.120 0.000 0.000 0.288 17 V C -0.005 176.141 176.094 0.086 0.000 1.020 17 V CA -0.913 61.440 62.300 0.089 0.000 0.857 17 V CB 0.970 32.815 31.823 0.037 0.000 1.013 17 V HN 0.714 nan 8.190 nan 0.000 0.431 18 V N 2.251 122.209 119.914 0.075 0.000 3.923 18 V HA 0.413 4.533 4.120 0.000 0.000 0.264 18 V C 0.912 177.036 176.094 0.050 0.000 0.897 18 V CA 1.300 63.633 62.300 0.055 0.000 0.882 18 V CB 0.609 32.458 31.823 0.043 0.000 1.206 18 V HN 0.869 nan 8.190 nan 0.000 0.396 19 D N -2.948 117.477 120.400 0.042 0.000 2.415 19 D HA 0.431 5.071 4.640 0.000 0.000 0.269 19 D C 1.185 177.510 176.300 0.042 0.000 1.099 19 D CA 0.894 54.917 54.000 0.038 0.000 0.865 19 D CB 0.693 41.509 40.800 0.027 0.000 1.359 19 D HN 1.476 nan 8.370 nan 0.000 0.506 20 A N 0.092 122.936 122.820 0.039 0.000 2.070 20 A HA -0.288 4.032 4.320 0.000 0.000 0.231 20 A C 1.559 179.162 177.584 0.031 0.000 0.501 20 A CA 2.091 54.150 52.037 0.038 0.000 1.119 20 A CB -2.620 16.410 19.000 0.049 0.000 1.430 20 A HN 0.617 nan 8.150 nan 0.000 0.706 21 T N 1.292 115.864 114.554 0.029 0.000 4.492 21 T HA 0.469 4.819 4.350 0.000 0.000 0.222 21 T C 0.663 175.374 174.700 0.019 0.000 0.836 21 T CA 1.333 63.446 62.100 0.022 0.000 0.900 21 T CB -1.590 67.289 68.868 0.019 0.000 1.399 21 T HN 1.492 nan 8.240 nan 0.000 0.877 22 G N 1.685 110.497 108.800 0.019 0.000 2.671 22 G HA2 0.540 4.500 3.960 0.000 0.000 0.275 22 G HA3 0.540 4.500 3.960 0.000 0.000 0.275 22 G C -0.179 174.730 174.900 0.015 0.000 1.368 22 G CA -0.921 44.189 45.100 0.017 0.000 1.044 22 G HN 0.452 nan 8.290 nan 0.000 0.543 23 K N -0.617 119.791 120.400 0.013 0.000 2.537 23 K HA 0.263 4.583 4.320 0.000 0.000 0.206 23 K C 0.848 177.455 176.600 0.012 0.000 1.041 23 K CA 0.287 56.581 56.287 0.012 0.000 1.090 23 K CB 0.663 33.168 32.500 0.009 0.000 0.833 23 K HN 0.380 nan 8.250 nan 0.000 0.493 24 T N -2.334 112.229 114.554 0.014 0.000 2.969 24 T HA 0.185 4.535 4.350 0.000 0.000 0.258 24 T C 0.878 175.588 174.700 0.017 0.000 0.962 24 T CA -0.326 61.782 62.100 0.014 0.000 0.903 24 T CB 0.018 68.894 68.868 0.013 0.000 1.177 24 T HN -0.046 nan 8.240 nan 0.000 0.511 25 L N 1.666 122.901 121.223 0.020 0.000 3.958 25 L HA -0.324 4.016 4.340 0.000 0.000 0.053 25 L C 2.296 179.182 176.870 0.026 0.000 3.934 25 L CA 2.470 57.324 54.840 0.025 0.000 1.110 25 L CB -2.538 39.538 42.059 0.027 0.000 3.272 25 L HN 0.441 nan 8.230 nan 0.000 0.796 26 G N 0.127 108.943 108.800 0.027 0.000 2.448 26 G HA2 -0.208 3.752 3.960 0.000 0.000 0.219 26 G HA3 -0.208 3.752 3.960 0.000 0.000 0.219 26 G C 1.486 176.399 174.900 0.022 0.000 1.127 26 G CA 0.979 46.096 45.100 0.028 0.000 0.766 26 G HN 0.492 nan 8.290 nan 0.000 0.552 27 R N 0.331 120.842 120.500 0.017 0.000 2.148 27 R HA 0.005 4.345 4.340 0.000 0.000 0.227 27 R C 2.525 178.832 176.300 0.013 0.000 1.103 27 R CA 0.936 57.044 56.100 0.014 0.000 0.983 27 R CB -1.162 29.145 30.300 0.012 0.000 0.874 27 R HN 0.584 nan 8.270 nan 0.000 0.451 28 L N 0.237 121.469 121.223 0.014 0.000 2.083 28 L HA -0.012 4.328 4.340 0.000 0.000 0.209 28 L C 2.341 179.216 176.870 0.008 0.000 1.083 28 L CA 1.759 56.605 54.840 0.011 0.000 0.752 28 L CB -0.507 41.561 42.059 0.015 0.000 0.899 28 L HN 0.086 nan 8.230 nan 0.000 0.433 29 A N 0.841 123.669 122.820 0.014 0.000 1.915 29 A HA -0.344 3.976 4.320 0.000 0.000 0.220 29 A C 2.479 180.067 177.584 0.006 0.000 1.198 29 A CA 3.207 55.253 52.037 0.014 0.000 0.647 29 A CB -1.655 17.359 19.000 0.024 0.000 0.825 29 A HN 0.746 nan 8.150 nan 0.000 0.456 30 T N -1.957 112.600 114.554 0.005 0.000 2.652 30 T HA -0.205 4.145 4.350 0.000 0.000 0.267 30 T C 1.589 176.279 174.700 -0.017 0.000 1.039 30 T CA 1.672 63.771 62.100 -0.001 0.000 1.153 30 T CB -0.623 68.247 68.868 0.003 0.000 0.863 30 T HN 0.621 nan 8.240 nan 0.000 0.428 31 E N 0.420 120.607 120.200 -0.021 0.000 2.396 31 E HA -0.026 4.324 4.350 0.000 0.000 0.200 31 E C 1.809 178.365 176.600 -0.073 0.000 1.023 31 E CA 0.570 56.941 56.400 -0.049 0.000 0.857 31 E CB -0.146 29.538 29.700 -0.027 0.000 0.775 31 E HN 0.417 nan 8.360 nan 0.000 0.525 32 L N -0.377 120.822 121.223 -0.040 0.000 2.200 32 L HA 0.066 4.406 4.340 0.000 0.000 0.200 32 L C 2.223 179.078 176.870 -0.025 0.000 1.072 32 L CA 1.163 55.984 54.840 -0.032 0.000 0.787 32 L CB -0.554 41.499 42.059 -0.009 0.000 0.957 32 L HN -0.015 nan 8.230 nan 0.000 0.459 33 A N -0.702 122.111 122.820 -0.012 0.000 1.902 33 A HA -0.180 4.140 4.320 0.000 0.000 0.217 33 A C 2.426 180.003 177.584 -0.012 0.000 1.181 33 A CA 1.336 53.373 52.037 0.000 0.000 0.623 33 A CB -0.390 18.616 19.000 0.009 0.000 0.818 33 A HN 0.183 nan 8.150 nan 0.000 0.443 34 R N -0.674 119.806 120.500 -0.034 0.000 2.075 34 R HA -0.045 4.295 4.340 0.000 0.000 0.232 34 R C 2.264 178.513 176.300 -0.084 0.000 1.126 34 R CA 1.531 57.602 56.100 -0.049 0.000 0.963 34 R CB -0.575 29.687 30.300 -0.064 0.000 0.858 34 R HN 0.457 nan 8.270 nan 0.000 0.435 35 R N 0.605 121.028 120.500 -0.128 0.000 2.066 35 R HA 0.025 4.365 4.340 0.000 0.000 0.232 35 R C 1.843 178.112 176.300 -0.052 0.000 1.131 35 R CA 1.064 57.068 56.100 -0.161 0.000 0.955 35 R CB -0.630 29.557 30.300 -0.188 0.000 0.851 35 R HN 0.147 nan 8.270 nan 0.000 0.432 36 L N 0.164 121.379 121.223 -0.013 0.000 2.786 36 L HA 0.036 4.376 4.340 0.000 0.000 0.250 36 L C 1.595 178.483 176.870 0.031 0.000 1.151 36 L CA 0.440 55.296 54.840 0.028 0.000 0.910 36 L CB -0.262 41.822 42.059 0.042 0.000 1.082 36 L HN 0.115 nan 8.230 nan 0.000 0.433 37 R N -0.447 120.064 120.500 0.019 0.000 4.494 37 R HA 0.363 4.703 4.340 0.000 0.000 0.124 37 R C 0.429 176.756 176.300 0.046 0.000 1.588 37 R CA 0.587 56.709 56.100 0.035 0.000 1.083 37 R CB 0.349 30.670 30.300 0.035 0.000 1.313 37 R HN -0.069 nan 8.270 nan 0.000 0.426 38 G N 1.337 110.160 108.800 0.038 0.000 4.775 38 G HA2 0.157 4.117 3.960 0.000 0.000 0.222 38 G HA3 0.157 4.117 3.960 0.000 0.000 0.222 38 G C -0.588 174.332 174.900 0.033 0.000 0.974 38 G CA -0.182 44.952 45.100 0.056 0.000 0.614 38 G HN 0.163 nan 8.290 nan 0.000 0.427 39 K N 0.176 120.567 120.400 -0.016 0.000 2.103 39 K HA 0.157 4.477 4.320 0.000 0.000 0.215 39 K C 1.619 178.251 176.600 0.052 0.000 1.027 39 K CA 0.753 57.013 56.287 -0.044 0.000 0.953 39 K CB -0.356 32.010 32.500 -0.224 0.000 0.904 39 K HN 0.391 nan 8.250 nan 0.000 0.454 40 H N 0.232 119.299 119.070 -0.004 0.000 2.568 40 H HA -0.008 4.548 4.556 0.000 0.000 0.281 40 H C 0.105 175.448 175.328 0.025 0.000 1.028 40 H CA -0.016 56.028 56.048 -0.006 0.000 1.199 40 H CB 0.138 29.874 29.762 -0.043 0.000 1.352 40 H HN 0.012 nan 8.280 nan 0.000 0.605 41 K N 0.983 121.470 120.400 0.145 0.000 2.174 41 K HA 0.322 4.642 4.320 0.000 0.000 0.275 41 K C 0.211 176.855 176.600 0.073 0.000 1.015 41 K CA 0.158 56.526 56.287 0.135 0.000 0.933 41 K CB 1.547 34.150 32.500 0.172 0.000 1.025 41 K HN 0.110 nan 8.250 nan 0.000 0.463 42 A N 4.607 127.441 122.820 0.023 0.000 1.983 42 A HA 0.000 4.320 4.320 0.000 0.000 0.207 42 A C 1.291 178.813 177.584 -0.103 0.000 1.412 42 A CA 0.299 52.316 52.037 -0.033 0.000 0.750 42 A CB -0.394 18.579 19.000 -0.045 0.000 1.047 42 A HN 0.902 nan 8.150 nan 0.000 0.504 43 E N -0.506 119.559 120.200 -0.226 0.000 2.993 43 E HA -0.131 4.219 4.350 0.000 0.000 0.408 43 E C -0.399 176.013 176.600 -0.313 0.000 0.684 43 E CA 0.178 56.346 56.400 -0.387 0.000 2.506 43 E CB -0.995 28.277 29.700 -0.713 0.000 1.463 43 E HN 0.370 nan 8.360 nan 0.000 0.530 44 Y N 2.247 122.501 120.300 -0.078 0.000 3.031 44 Y HA -0.189 4.361 4.550 0.000 0.000 0.229 44 Y C 0.750 176.601 175.900 -0.082 0.000 0.937 44 Y CA 0.921 58.974 58.100 -0.079 0.000 0.793 44 Y CB -2.516 35.919 38.460 -0.043 0.000 0.975 44 Y HN 0.234 nan 8.280 nan 0.000 0.453 45 T N 3.085 117.591 114.554 -0.080 0.000 2.830 45 T HA -0.000 4.350 4.350 0.000 0.000 0.282 45 T C -1.036 173.676 174.700 0.021 0.000 1.024 45 T CA -1.036 61.006 62.100 -0.097 0.000 1.144 45 T CB 0.597 69.292 68.868 -0.288 0.000 1.035 45 T HN 0.403 nan 8.240 nan 0.000 0.507 46 P HA 0.182 nan 4.420 nan 0.000 0.317 46 P C 0.598 178.094 177.300 0.328 0.000 1.316 46 P CA 0.183 63.403 63.100 0.200 0.000 0.744 46 P CB 0.209 32.062 31.700 0.256 0.000 1.521 47 H N -3.885 115.226 119.070 0.068 0.000 4.955 47 H HA -0.228 4.328 4.556 0.000 0.000 0.059 47 H C 0.940 176.317 175.328 0.082 0.000 0.580 47 H CA 1.790 57.885 56.048 0.078 0.000 0.969 47 H CB -2.949 26.878 29.762 0.109 0.000 0.469 47 H HN 0.325 nan 8.280 nan 0.000 0.792 48 V N 0.354 120.425 119.914 0.261 0.000 3.546 48 V HA 0.312 4.432 4.120 0.000 0.000 0.296 48 V C 0.782 176.947 176.094 0.118 0.000 1.082 48 V CA -0.446 61.962 62.300 0.180 0.000 1.086 48 V CB 0.639 32.584 31.823 0.205 0.000 1.174 48 V HN 0.338 nan 8.190 nan 0.000 0.464 49 D N 0.535 120.987 120.400 0.087 0.000 2.449 49 D HA 0.487 5.127 4.640 0.000 0.000 0.236 49 D C 0.306 176.636 176.300 0.050 0.000 1.149 49 D CA 1.247 55.280 54.000 0.056 0.000 0.878 49 D CB 0.807 41.631 40.800 0.040 0.000 1.198 49 D HN 1.088 nan 8.370 nan 0.000 0.446 50 T N -0.985 113.588 114.554 0.032 0.000 2.687 50 T HA 0.586 4.936 4.350 0.000 0.000 0.267 50 T C -0.831 173.871 174.700 0.003 0.000 2.031 50 T CA 0.160 62.268 62.100 0.013 0.000 0.933 50 T CB 0.334 69.232 68.868 0.050 0.000 2.211 50 T HN 0.892 nan 8.240 nan 0.000 0.397 51 G N 0.440 109.239 108.800 -0.002 0.000 2.340 51 G HA2 0.420 4.380 3.960 0.000 0.000 0.282 51 G HA3 0.420 4.380 3.960 0.000 0.000 0.282 51 G C -1.212 173.688 174.900 -0.001 0.000 1.312 51 G CA 0.730 45.837 45.100 0.012 0.000 0.942 51 G HN 0.994 nan 8.290 nan 0.000 0.495 52 D N -3.260 117.163 120.400 0.039 0.000 4.224 52 D HA 0.656 5.296 4.640 0.000 0.000 0.305 52 D C -1.731 174.674 176.300 0.175 0.000 1.612 52 D CA 0.046 54.089 54.000 0.072 0.000 0.977 52 D CB 1.103 41.965 40.800 0.103 0.000 1.419 52 D HN 1.148 nan 8.370 nan 0.000 0.661 53 Y N 0.989 121.320 120.300 0.052 0.000 2.221 53 Y HA 0.319 4.869 4.550 0.000 0.000 0.317 53 Y C -1.820 174.183 175.900 0.172 0.000 1.196 53 Y CA -0.918 57.220 58.100 0.063 0.000 1.493 53 Y CB -0.214 38.241 38.460 -0.008 0.000 1.268 53 Y HN 0.487 nan 8.280 nan 0.000 0.402 54 I N 3.027 123.590 120.570 -0.011 0.000 3.264 54 I HA 0.826 4.996 4.170 0.000 0.000 0.309 54 I C -1.369 174.687 176.117 -0.102 0.000 1.099 54 I CA -1.469 59.804 61.300 -0.046 0.000 0.989 54 I CB 2.999 41.047 38.000 0.080 0.000 1.250 54 I HN 0.505 nan 8.210 nan 0.000 0.478 55 I N 1.545 122.101 120.570 -0.024 0.000 2.787 55 I HA 0.456 4.626 4.170 0.000 0.000 0.294 55 I C -1.117 175.047 176.117 0.079 0.000 1.365 55 I CA -0.659 60.659 61.300 0.031 0.000 1.029 55 I CB 2.165 40.212 38.000 0.079 0.000 1.313 55 I HN 0.479 nan 8.210 nan 0.000 0.431 56 V N 6.213 126.170 119.914 0.072 0.000 3.170 56 V HA 0.406 4.526 4.120 0.000 0.000 0.309 56 V C 0.361 176.555 176.094 0.165 0.000 1.071 56 V CA -0.488 61.862 62.300 0.084 0.000 1.063 56 V CB 1.414 33.261 31.823 0.039 0.000 1.123 56 V HN 0.563 nan 8.190 nan 0.000 0.464 57 L N 0.721 122.031 121.223 0.144 0.000 2.756 57 L HA 0.337 4.677 4.340 0.000 0.000 0.220 57 L C 1.746 178.706 176.870 0.150 0.000 1.797 57 L CA 0.113 55.061 54.840 0.180 0.000 2.814 57 L CB -0.762 41.369 42.059 0.120 0.000 2.634 57 L HN 0.751 nan 8.230 nan 0.000 0.723 58 N N 1.617 120.379 118.700 0.103 0.000 2.025 58 N HA -0.144 4.596 4.740 0.000 0.000 0.194 58 N C 1.286 176.836 175.510 0.066 0.000 1.044 58 N CA 1.889 54.986 53.050 0.080 0.000 0.851 58 N CB -0.455 38.062 38.487 0.050 0.000 1.036 58 N HN 0.588 nan 8.380 nan 0.000 0.422 59 A N -0.486 122.366 122.820 0.053 0.000 4.219 59 A HA -0.315 4.005 4.320 0.000 0.000 0.252 59 A C 1.025 178.629 177.584 0.034 0.000 0.737 59 A CA 1.831 53.892 52.037 0.041 0.000 1.245 59 A CB -2.524 16.498 19.000 0.038 0.000 1.105 59 A HN 0.414 nan 8.150 nan 0.000 0.713 60 D N -0.003 120.418 120.400 0.034 0.000 2.379 60 D HA 0.085 4.725 4.640 0.000 0.000 0.243 60 D C 0.843 177.157 176.300 0.024 0.000 1.088 60 D CA 0.783 54.800 54.000 0.028 0.000 0.925 60 D CB 0.088 40.903 40.800 0.025 0.000 0.888 60 D HN 0.437 nan 8.370 nan 0.000 0.529 61 K N 0.870 121.285 120.400 0.025 0.000 3.147 61 K HA 0.191 4.511 4.320 0.000 0.000 0.214 61 K C -0.630 175.984 176.600 0.023 0.000 1.221 61 K CA -0.271 56.028 56.287 0.021 0.000 1.117 61 K CB 0.674 33.185 32.500 0.018 0.000 1.278 61 K HN 0.021 nan 8.250 nan 0.000 0.479 62 V N -3.383 116.547 119.914 0.026 0.000 2.914 62 V HA 0.882 5.002 4.120 0.000 0.000 0.314 62 V C 0.216 176.327 176.094 0.029 0.000 1.084 62 V CA -0.914 61.403 62.300 0.028 0.000 0.963 62 V CB 1.926 33.769 31.823 0.034 0.000 1.025 62 V HN 0.095 nan 8.190 nan 0.000 0.432 63 A N 1.789 124.624 122.820 0.026 0.000 2.716 63 A HA 0.702 5.022 4.320 0.000 0.000 0.252 63 A C 0.488 178.083 177.584 0.019 0.000 1.144 63 A CA 0.429 52.480 52.037 0.023 0.000 0.995 63 A CB -0.199 18.812 19.000 0.017 0.000 1.252 63 A HN 2.009 nan 8.150 nan 0.000 0.593 64 V N -0.852 119.075 119.914 0.021 0.000 0.732 64 V HA -0.374 3.746 4.120 0.000 0.000 0.098 64 V C 1.745 177.844 176.094 0.008 0.000 0.768 64 V CA 2.026 64.335 62.300 0.015 0.000 3.093 64 V CB -1.829 30.002 31.823 0.013 0.000 0.237 64 V HN 1.097 nan 8.190 nan 0.000 0.066 65 T N -1.773 112.782 114.554 0.002 0.000 3.587 65 T HA 0.471 4.821 4.350 0.000 0.000 0.221 65 T C 1.162 175.859 174.700 -0.006 0.000 0.921 65 T CA 0.909 63.008 62.100 -0.001 0.000 1.426 65 T CB -0.571 68.296 68.868 -0.002 0.000 1.340 65 T HN 1.857 nan 8.240 nan 0.000 0.423 66 G N 1.212 110.005 108.800 -0.011 0.000 2.393 66 G HA2 0.054 4.014 3.960 0.000 0.000 0.268 66 G HA3 0.054 4.014 3.960 0.000 0.000 0.268 66 G C 0.567 175.454 174.900 -0.021 0.000 1.472 66 G CA -0.302 44.788 45.100 -0.017 0.000 1.059 66 G HN 0.514 nan 8.290 nan 0.000 0.555 67 N N 0.146 118.827 118.700 -0.031 0.000 2.466 67 N HA -0.007 4.733 4.740 0.000 0.000 0.211 67 N C 1.579 177.059 175.510 -0.049 0.000 1.256 67 N CA 0.009 53.035 53.050 -0.039 0.000 0.840 67 N CB -0.063 38.393 38.487 -0.051 0.000 1.079 67 N HN 0.398 nan 8.380 nan 0.000 0.466 68 K N -0.157 120.220 120.400 -0.038 0.000 2.519 68 K HA -0.081 4.239 4.320 0.000 0.000 0.196 68 K C 1.372 177.958 176.600 -0.023 0.000 1.041 68 K CA 0.353 56.614 56.287 -0.042 0.000 0.954 68 K CB 0.239 32.721 32.500 -0.030 0.000 0.774 68 K HN -0.024 nan 8.250 nan 0.000 0.480 69 R N 0.277 120.770 120.500 -0.011 0.000 2.316 69 R HA -0.026 4.314 4.340 0.000 0.000 0.202 69 R C 1.678 177.987 176.300 0.014 0.000 1.029 69 R CA 1.052 57.160 56.100 0.014 0.000 1.018 69 R CB -0.150 30.158 30.300 0.013 0.000 0.888 69 R HN -0.035 nan 8.270 nan 0.000 0.471 70 T N -0.705 113.825 114.554 -0.040 0.000 3.003 70 T HA 0.066 4.416 4.350 0.000 0.000 0.261 70 T C 0.271 174.827 174.700 -0.240 0.000 1.003 70 T CA 0.254 62.293 62.100 -0.102 0.000 0.917 70 T CB 0.048 68.826 68.868 -0.149 0.000 1.084 70 T HN 0.398 nan 8.240 nan 0.000 0.522 71 D N 0.394 120.698 120.400 -0.160 0.000 3.161 71 D HA 0.225 4.865 4.640 0.000 0.000 0.224 71 D C 0.335 176.577 176.300 -0.097 0.000 1.180 71 D CA -0.079 53.807 54.000 -0.190 0.000 1.207 71 D CB 0.018 40.715 40.800 -0.172 0.000 1.008 71 D HN -0.056 nan 8.370 nan 0.000 0.316 72 K N -0.627 119.649 120.400 -0.206 0.000 3.472 72 K HA -0.214 4.106 4.320 0.000 0.000 0.315 72 K C 1.776 177.946 176.600 -0.717 0.000 1.320 72 K CA 0.891 56.889 56.287 -0.483 0.000 0.962 72 K CB -2.161 30.093 32.500 -0.410 0.000 1.251 72 K HN 0.611 nan 8.250 nan 0.000 0.443 73 V N -3.792 115.944 119.914 -0.296 0.000 0.676 73 V HA -0.455 3.665 4.120 0.000 0.000 0.092 73 V C 0.712 176.523 176.094 -0.473 0.000 1.105 73 V CA 2.187 64.320 62.300 -0.279 0.000 3.165 73 V CB -1.873 29.727 31.823 -0.372 0.000 0.372 73 V HN 0.501 nan 8.190 nan 0.000 0.345 74 Y N 1.266 121.034 120.300 -0.886 0.000 2.600 74 Y HA 0.143 4.693 4.550 0.000 0.000 0.035 74 Y C -0.232 175.176 175.900 -0.820 0.000 1.792 74 Y CA 0.818 58.437 58.100 -0.802 0.000 1.349 74 Y CB -1.904 36.371 38.460 -0.307 0.000 1.999 74 Y HN 1.005 nan 8.280 nan 0.000 0.269 75 Y N 0.798 121.028 120.300 -0.116 0.000 2.278 75 Y HA 0.559 5.109 4.550 0.000 0.000 0.328 75 Y C -0.546 175.280 175.900 -0.123 0.000 1.166 75 Y CA -1.350 56.716 58.100 -0.057 0.000 1.211 75 Y CB 0.539 39.018 38.460 0.032 0.000 1.167 75 Y HN 0.480 nan 8.280 nan 0.000 0.434 76 H N 2.270 121.496 119.070 0.259 0.000 2.855 76 H HA 0.106 4.662 4.556 0.000 0.000 0.238 76 H C 0.415 175.862 175.328 0.198 0.000 1.847 76 H CA -0.509 55.661 56.048 0.204 0.000 1.368 76 H CB -0.481 29.349 29.762 0.114 0.000 1.758 76 H HN 0.615 nan 8.280 nan 0.000 0.546 77 H N 2.280 121.464 119.070 0.190 0.000 3.092 77 H HA -0.035 4.521 4.556 0.000 0.000 0.332 77 H C -0.058 175.347 175.328 0.129 0.000 1.029 77 H CA 0.939 57.065 56.048 0.130 0.000 1.376 77 H CB 0.675 30.474 29.762 0.060 0.000 1.329 77 H HN 0.639 nan 8.280 nan 0.000 0.598 78 T N 1.592 116.189 114.554 0.073 0.000 2.815 78 T HA 0.403 4.753 4.350 0.000 0.000 0.289 78 T C 0.577 175.401 174.700 0.206 0.000 1.000 78 T CA -0.525 61.716 62.100 0.235 0.000 0.958 78 T CB 1.144 70.193 68.868 0.301 0.000 0.944 78 T HN 0.697 nan 8.240 nan 0.000 0.442 79 G N 2.559 111.431 108.800 0.121 0.000 2.444 79 G HA2 0.182 4.142 3.960 0.000 0.000 0.289 79 G HA3 0.182 4.142 3.960 0.000 0.000 0.289 79 G C 0.352 175.005 174.900 -0.410 0.000 0.814 79 G CA -0.168 44.916 45.100 -0.028 0.000 1.820 79 G HN 0.948 nan 8.290 nan 0.000 0.453 80 H N 1.823 120.958 119.070 0.107 0.000 3.234 80 H HA 0.020 4.576 4.556 0.000 0.000 0.253 80 H C 1.314 176.660 175.328 0.029 0.000 1.171 80 H CA -0.448 55.622 56.048 0.036 0.000 0.990 80 H CB -0.132 29.625 29.762 -0.007 0.000 2.344 80 H HN 0.522 nan 8.280 nan 0.000 0.713 81 I N 1.232 121.886 120.570 0.141 0.000 4.909 81 I HA -0.387 3.783 4.170 0.000 0.000 0.038 81 I C 1.687 177.849 176.117 0.075 0.000 0.635 81 I CA 2.529 63.893 61.300 0.107 0.000 0.209 81 I CB -0.784 37.260 38.000 0.073 0.000 0.322 81 I HN 0.620 nan 8.210 nan 0.000 0.152 82 G N 0.927 109.759 108.800 0.054 0.000 2.337 82 G HA2 0.197 4.157 3.960 0.000 0.000 0.290 82 G HA3 0.197 4.157 3.960 0.000 0.000 0.290 82 G C 1.402 176.315 174.900 0.021 0.000 1.003 82 G CA 1.277 46.396 45.100 0.033 0.000 0.825 82 G HN 2.785 nan 8.290 nan 0.000 0.509 83 G N -1.402 107.417 108.800 0.033 0.000 2.547 83 G HA2 -0.008 3.952 3.960 0.000 0.000 0.226 83 G HA3 -0.008 3.952 3.960 0.000 0.000 0.226 83 G C 0.492 175.382 174.900 -0.016 0.000 0.871 83 G CA 0.019 45.133 45.100 0.024 0.000 1.142 83 G HN 0.747 nan 8.290 nan 0.000 0.362 84 I N 1.418 121.946 120.570 -0.069 0.000 6.837 84 I HA 0.435 4.605 4.170 0.000 0.000 0.213 84 I C 1.184 177.238 176.117 -0.105 0.000 0.831 84 I CA 0.069 61.235 61.300 -0.225 0.000 1.820 84 I CB -0.677 36.817 38.000 -0.843 0.000 1.326 84 I HN 0.540 nan 8.210 nan 0.000 0.474 85 K N 2.283 122.619 120.400 -0.106 0.000 6.527 85 K HA -0.140 4.180 4.320 0.000 0.000 0.707 85 K C -0.840 175.817 176.600 0.095 0.000 2.023 85 K CA 0.250 56.582 56.287 0.076 0.000 1.629 85 K CB -0.747 31.802 32.500 0.081 0.000 1.835 85 K HN 0.510 nan 8.250 nan 0.000 0.314 86 Q N 0.790 120.693 119.800 0.171 0.000 2.706 86 Q HA 0.383 4.723 4.340 0.000 0.000 0.250 86 Q C 0.046 176.154 176.000 0.181 0.000 1.120 86 Q CA -0.328 55.565 55.803 0.150 0.000 0.972 86 Q CB 1.294 30.130 28.738 0.164 0.000 1.173 86 Q HN 0.514 nan 8.270 nan 0.000 0.522 87 A N 2.153 125.064 122.820 0.152 0.000 2.451 87 A HA 0.447 4.767 4.320 0.000 0.000 0.266 87 A C 0.312 177.833 177.584 -0.105 0.000 1.119 87 A CA 0.056 52.150 52.037 0.095 0.000 0.786 87 A CB -0.017 19.070 19.000 0.144 0.000 1.061 87 A HN 0.518 nan 8.150 nan 0.000 0.503 88 T N 0.759 115.249 114.554 -0.108 0.000 3.187 88 T HA 0.532 4.882 4.350 0.000 0.000 0.328 88 T C -0.458 174.243 174.700 0.001 0.000 0.951 88 T CA -0.699 61.302 62.100 -0.165 0.000 1.049 88 T CB -0.243 68.618 68.868 -0.012 0.000 1.015 88 T HN 0.264 nan 8.240 nan 0.000 0.461 89 F N 2.000 121.984 119.950 0.057 0.000 2.626 89 F HA 0.195 4.722 4.527 0.000 0.000 0.354 89 F C 2.121 177.996 175.800 0.124 0.000 1.168 89 F CA -0.687 57.340 58.000 0.045 0.000 1.368 89 F CB 0.238 39.251 39.000 0.021 0.000 1.092 89 F HN 0.680 nan 8.300 nan 0.000 0.612 90 E N 1.841 122.246 120.200 0.342 0.000 2.068 90 E HA -0.310 4.040 4.350 0.000 0.000 0.207 90 E C 2.002 178.726 176.600 0.207 0.000 1.032 90 E CA 2.280 58.873 56.400 0.323 0.000 0.839 90 E CB -0.243 29.591 29.700 0.223 0.000 0.758 90 E HN 0.856 nan 8.360 nan 0.000 0.457 91 E N 0.195 120.497 120.200 0.171 0.000 2.171 91 E HA -0.236 4.114 4.350 0.000 0.000 0.197 91 E C 2.261 178.926 176.600 0.107 0.000 0.997 91 E CA 1.536 58.009 56.400 0.121 0.000 0.810 91 E CB -0.631 29.134 29.700 0.110 0.000 0.738 91 E HN 0.329 nan 8.360 nan 0.000 0.467 92 M N 0.377 120.056 119.600 0.132 0.000 2.394 92 M HA 0.001 4.481 4.480 0.000 0.000 0.264 92 M C 2.009 178.333 176.300 0.041 0.000 1.073 92 M CA 1.182 56.523 55.300 0.067 0.000 1.111 92 M CB 0.136 32.745 32.600 0.014 0.000 1.401 92 M HN 0.258 nan 8.290 nan 0.000 0.448 93 I N -0.399 120.209 120.570 0.062 0.000 3.708 93 I HA 0.084 4.254 4.170 0.000 0.000 0.302 93 I C 2.019 178.136 176.117 -0.000 0.000 1.255 93 I CA 0.407 61.714 61.300 0.012 0.000 1.362 93 I CB 0.048 38.034 38.000 -0.023 0.000 1.100 93 I HN 0.259 nan 8.210 nan 0.000 0.434 94 A N 1.087 123.927 122.820 0.034 0.000 2.225 94 A HA -0.145 4.175 4.320 0.000 0.000 0.215 94 A C 2.075 179.668 177.584 0.016 0.000 1.164 94 A CA 0.821 52.875 52.037 0.028 0.000 0.710 94 A CB -0.550 18.479 19.000 0.049 0.000 0.780 94 A HN 0.345 nan 8.150 nan 0.000 0.473 95 R N -0.961 119.546 120.500 0.012 0.000 2.096 95 R HA -0.019 4.321 4.340 0.000 0.000 0.235 95 R C 0.525 176.824 176.300 -0.001 0.000 1.127 95 R CA 0.755 56.860 56.100 0.007 0.000 0.968 95 R CB -0.137 30.166 30.300 0.004 0.000 0.861 95 R HN 0.208 nan 8.270 nan 0.000 0.440 96 R N 0.641 121.133 120.500 -0.013 0.000 2.718 96 R HA 0.266 4.606 4.340 0.000 0.000 0.266 96 R C -2.762 173.518 176.300 -0.034 0.000 1.776 96 R CA -2.694 53.394 56.100 -0.020 0.000 1.567 96 R CB 0.646 30.928 30.300 -0.029 0.000 1.336 96 R HN -0.114 nan 8.270 nan 0.000 0.619 97 P HA -0.075 nan 4.420 nan 0.000 0.250 97 P C -0.196 177.075 177.300 -0.049 0.000 1.198 97 P CA 0.630 63.709 63.100 -0.035 0.000 1.118 97 P CB 0.319 32.012 31.700 -0.011 0.000 1.208 98 E N 2.319 122.474 120.200 -0.074 0.000 3.446 98 E HA 0.288 4.638 4.350 0.000 0.000 0.229 98 E C 0.253 176.802 176.600 -0.086 0.000 0.740 98 E CA -0.931 55.420 56.400 -0.081 0.000 1.531 98 E CB 0.199 29.844 29.700 -0.092 0.000 1.891 98 E HN -0.049 nan 8.360 nan 0.000 0.383 99 R N 1.064 121.511 120.500 -0.088 0.000 3.572 99 R HA 0.231 4.571 4.340 0.000 0.000 0.186 99 R C -1.043 175.223 176.300 -0.058 0.000 1.727 99 R CA 0.103 56.170 56.100 -0.056 0.000 1.267 99 R CB -0.879 29.398 30.300 -0.040 0.000 1.318 99 R HN 0.336 nan 8.270 nan 0.000 0.718 100 V N 3.130 122.995 119.914 -0.082 0.000 3.278 100 V HA 0.025 4.145 4.120 0.000 0.000 0.276 100 V C 1.042 177.065 176.094 -0.118 0.000 1.848 100 V CA -0.145 62.058 62.300 -0.162 0.000 0.998 100 V CB 0.762 32.368 31.823 -0.361 0.000 1.233 100 V HN 0.680 nan 8.190 nan 0.000 0.482 101 I N 0.624 121.121 120.570 -0.123 0.000 4.821 101 I HA -0.438 3.732 4.170 0.000 0.000 0.044 101 I C 2.100 178.232 176.117 0.023 0.000 0.632 101 I CA 3.318 64.628 61.300 0.016 0.000 0.461 101 I CB -0.681 37.323 38.000 0.007 0.000 0.474 101 I HN 1.197 nan 8.210 nan 0.000 0.155 102 E N 1.499 121.698 120.200 -0.002 0.000 2.209 102 E HA -0.213 4.137 4.350 0.000 0.000 0.196 102 E C 1.591 178.189 176.600 -0.004 0.000 0.993 102 E CA 2.004 58.403 56.400 -0.001 0.000 0.819 102 E CB -0.468 29.223 29.700 -0.016 0.000 0.745 102 E HN 0.748 nan 8.360 nan 0.000 0.477 103 I N 1.682 122.247 120.570 -0.009 0.000 3.764 103 I HA 0.116 4.286 4.170 0.000 0.000 0.312 103 I C 1.615 177.755 176.117 0.038 0.000 1.340 103 I CA 0.145 61.447 61.300 0.004 0.000 1.195 103 I CB -1.054 36.945 38.000 -0.002 0.000 1.068 103 I HN 0.050 nan 8.210 nan 0.000 0.421 104 A N 0.511 123.359 122.820 0.047 0.000 2.206 104 A HA -0.022 4.298 4.320 0.000 0.000 0.211 104 A C 2.272 179.892 177.584 0.059 0.000 1.158 104 A CA 0.692 52.773 52.037 0.074 0.000 0.761 104 A CB -0.195 18.854 19.000 0.082 0.000 0.801 104 A HN 0.294 nan 8.150 nan 0.000 0.473 105 V N -0.231 119.710 119.914 0.046 0.000 2.591 105 V HA -0.136 3.984 4.120 0.000 0.000 0.249 105 V C 2.239 178.367 176.094 0.056 0.000 1.053 105 V CA 2.323 64.648 62.300 0.042 0.000 1.068 105 V CB -0.410 31.431 31.823 0.030 0.000 0.689 105 V HN 0.655 nan 8.190 nan 0.000 0.462 106 K N 0.246 120.688 120.400 0.069 0.000 2.074 106 K HA -0.175 4.146 4.320 0.000 0.000 0.209 106 K C 1.930 178.573 176.600 0.072 0.000 1.048 106 K CA 2.029 58.369 56.287 0.088 0.000 0.926 106 K CB -0.768 31.794 32.500 0.102 0.000 0.713 106 K HN 0.572 nan 8.250 nan 0.000 0.444 107 G N 0.076 108.917 108.800 0.068 0.000 2.534 107 G HA2 -0.146 3.814 3.960 0.000 0.000 0.217 107 G HA3 -0.146 3.814 3.960 0.000 0.000 0.217 107 G C 1.239 176.166 174.900 0.045 0.000 1.128 107 G CA 0.333 45.469 45.100 0.059 0.000 0.784 107 G HN 0.254 nan 8.290 nan 0.000 0.542 108 M N 0.012 119.637 119.600 0.043 0.000 2.502 108 M HA 0.331 4.811 4.480 0.000 0.000 0.243 108 M C 0.411 176.728 176.300 0.028 0.000 1.130 108 M CA 0.119 55.438 55.300 0.032 0.000 1.055 108 M CB 0.240 32.857 32.600 0.029 0.000 1.457 108 M HN 0.013 nan 8.290 nan 0.000 0.488 109 L N 0.027 121.272 121.223 0.036 0.000 2.439 109 L HA 0.193 4.533 4.340 0.000 0.000 0.259 109 L C -1.337 175.544 176.870 0.020 0.000 1.129 109 L CA -1.833 53.027 54.840 0.033 0.000 0.803 109 L CB -0.065 42.026 42.059 0.053 0.000 1.161 109 L HN -0.173 nan 8.230 nan 0.000 0.462 110 P HA -0.167 nan 4.420 nan 0.000 0.219 110 P C -0.682 176.616 177.300 -0.004 0.000 1.144 110 P CA 1.040 64.136 63.100 -0.008 0.000 0.806 110 P CB 0.103 31.793 31.700 -0.016 0.000 0.771 111 K N -3.569 116.835 120.400 0.008 0.000 1.857 111 K HA 0.013 4.333 4.320 0.000 0.000 0.673 111 K C 0.756 177.351 176.600 -0.009 0.000 2.567 111 K CA 0.548 56.839 56.287 0.006 0.000 1.857 111 K CB -1.671 30.833 32.500 0.008 0.000 2.792 111 K HN 0.370 nan 8.250 nan 0.000 0.151 112 G N 0.123 108.914 108.800 -0.016 0.000 2.642 112 G HA2 -0.210 3.750 3.960 0.000 0.000 0.231 112 G HA3 -0.210 3.750 3.960 0.000 0.000 0.231 112 G C -2.470 172.405 174.900 -0.042 0.000 1.338 112 G CA -0.145 44.939 45.100 -0.028 0.000 0.883 112 G HN 0.612 nan 8.290 nan 0.000 0.570 113 P HA 0.337 nan 4.420 nan 0.000 0.273 113 P C 1.396 178.674 177.300 -0.036 0.000 1.250 113 P CA 0.866 63.936 63.100 -0.051 0.000 0.793 113 P CB 1.064 32.741 31.700 -0.039 0.000 1.011 114 L N -0.829 120.373 121.223 -0.036 0.000 3.832 114 L HA -0.338 4.002 4.340 0.000 0.000 0.359 114 L C 1.867 178.735 176.870 -0.003 0.000 2.750 114 L CA 2.952 57.784 54.840 -0.014 0.000 2.342 114 L CB -2.099 39.961 42.059 0.002 0.000 2.206 114 L HN 0.519 nan 8.230 nan 0.000 0.725 115 G N -0.966 107.832 108.800 -0.004 0.000 2.408 115 G HA2 -0.255 3.705 3.960 0.000 0.000 0.217 115 G HA3 -0.255 3.705 3.960 0.000 0.000 0.217 115 G C 1.304 176.218 174.900 0.025 0.000 1.150 115 G CA 0.821 45.930 45.100 0.015 0.000 0.776 115 G HN 0.584 nan 8.290 nan 0.000 0.542 116 R N 0.566 121.049 120.500 -0.029 0.000 2.285 116 R HA 0.179 4.519 4.340 0.000 0.000 0.213 116 R C 2.636 178.830 176.300 -0.177 0.000 1.068 116 R CA 0.968 57.006 56.100 -0.104 0.000 1.004 116 R CB -0.212 29.971 30.300 -0.195 0.000 0.873 116 R HN 0.280 nan 8.270 nan 0.000 0.467 117 A N 0.269 123.054 122.820 -0.058 0.000 1.972 117 A HA -0.168 4.152 4.320 0.000 0.000 0.219 117 A C 1.791 179.502 177.584 0.211 0.000 1.169 117 A CA 1.257 53.295 52.037 0.002 0.000 0.635 117 A CB -0.185 18.822 19.000 0.011 0.000 0.810 117 A HN 0.266 nan 8.150 nan 0.000 0.446 118 M N -1.167 118.571 119.600 0.230 0.000 2.155 118 M HA 0.184 4.664 4.480 0.000 0.000 0.258 118 M C 1.356 177.912 176.300 0.427 0.000 1.092 118 M CA 0.845 56.300 55.300 0.258 0.000 1.153 118 M CB -1.161 31.526 32.600 0.144 0.000 1.316 118 M HN 0.627 nan 8.290 nan 0.000 0.431 119 F N 1.011 120.968 119.950 0.013 0.000 1.957 119 F HA -0.439 4.088 4.527 0.000 0.000 0.133 119 F C 1.639 177.444 175.800 0.009 0.000 0.510 119 F CA 1.734 59.740 58.000 0.010 0.000 0.589 119 F CB -1.434 37.570 39.000 0.005 0.000 0.712 119 F HN 0.263 nan 8.300 nan 0.000 0.665 120 R N 1.513 121.332 120.500 -1.136 0.000 2.303 120 R HA -0.104 4.236 4.340 0.000 0.000 0.225 120 R C 0.823 176.627 176.300 -0.827 0.000 1.114 120 R CA 1.460 56.989 56.100 -0.952 0.000 1.007 120 R CB -0.736 29.028 30.300 -0.894 0.000 0.861 120 R HN 0.671 nan 8.270 nan 0.000 0.471 121 K N 1.485 121.328 120.400 -0.927 0.000 2.978 121 K HA -0.053 4.267 4.320 0.000 0.000 0.261 121 K C 0.107 176.666 176.600 -0.069 0.000 1.181 121 K CA 0.067 56.174 56.287 -0.301 0.000 1.164 121 K CB 0.001 32.512 32.500 0.018 0.000 1.331 121 K HN 0.149 nan 8.250 nan 0.000 0.266 122 L N -3.160 118.009 121.223 -0.090 0.000 3.923 122 L HA 0.342 4.682 4.340 0.000 0.000 0.374 122 L C -0.481 176.377 176.870 -0.019 0.000 1.137 122 L CA -0.631 54.228 54.840 0.033 0.000 1.351 122 L CB -0.345 41.715 42.059 0.001 0.000 1.720 122 L HN -0.098 nan 8.230 nan 0.000 0.634 123 K N 0.097 120.414 120.400 -0.138 0.000 2.672 123 K HA -0.070 4.250 4.320 0.000 0.000 0.595 123 K C 0.276 176.740 176.600 -0.226 0.000 2.575 123 K CA 0.980 57.115 56.287 -0.253 0.000 1.990 123 K CB -0.522 31.847 32.500 -0.218 0.000 2.751 123 K HN -0.027 nan 8.250 nan 0.000 0.150 124 V N 0.537 120.234 119.914 -0.361 0.000 3.914 124 V HA 0.193 4.313 4.120 0.000 0.000 0.187 124 V C -0.273 175.791 176.094 -0.050 0.000 1.258 124 V CA 0.905 63.101 62.300 -0.172 0.000 1.298 124 V CB -0.486 31.249 31.823 -0.147 0.000 1.453 124 V HN 0.784 nan 8.190 nan 0.000 0.553 125 Y N -0.397 119.888 120.300 -0.024 0.000 2.498 125 Y HA 0.029 4.579 4.550 0.000 0.000 0.167 125 Y C 0.043 175.950 175.900 0.011 0.000 1.693 125 Y CA -0.054 58.041 58.100 -0.008 0.000 1.425 125 Y CB -1.393 37.067 38.460 0.001 0.000 2.070 125 Y HN 0.720 nan 8.280 nan 0.000 0.253 126 A N 0.131 123.089 122.820 0.231 0.000 3.200 126 A HA 0.651 4.971 4.320 0.000 0.000 0.274 126 A C 0.397 178.039 177.584 0.097 0.000 1.220 126 A CA 0.496 52.608 52.037 0.124 0.000 0.904 126 A CB 0.258 19.307 19.000 0.082 0.000 1.415 126 A HN 1.986 nan 8.150 nan 0.000 0.630 127 G N 0.342 109.201 108.800 0.098 0.000 4.449 127 G HA2 0.369 4.329 3.960 0.000 0.000 0.195 127 G HA3 0.369 4.329 3.960 0.000 0.000 0.195 127 G C 0.247 175.190 174.900 0.072 0.000 0.806 127 G CA 0.791 45.932 45.100 0.068 0.000 0.774 127 G HN 1.314 nan 8.290 nan 0.000 0.508 128 N N 0.309 119.062 118.700 0.089 0.000 1.232 128 N HA -0.233 4.507 4.740 0.000 0.000 0.136 128 N C -0.035 175.515 175.510 0.068 0.000 0.858 128 N CA 1.706 54.801 53.050 0.074 0.000 0.928 128 N CB -1.012 37.498 38.487 0.038 0.000 1.138 128 N HN 0.226 nan 8.380 nan 0.000 0.571 129 E N -0.249 119.962 120.200 0.018 0.000 2.341 129 E HA 0.104 4.454 4.350 0.000 0.000 0.279 129 E C -0.132 176.490 176.600 0.037 0.000 1.395 129 E CA -0.085 56.291 56.400 -0.040 0.000 1.648 129 E CB 0.121 29.760 29.700 -0.102 0.000 1.524 129 E HN 0.462 nan 8.360 nan 0.000 0.462 130 H N 1.118 120.161 119.070 -0.046 0.000 2.430 130 H HA 0.222 4.778 4.556 0.000 0.000 0.297 130 H C -0.036 175.262 175.328 -0.049 0.000 1.016 130 H CA 0.626 56.648 56.048 -0.042 0.000 1.294 130 H CB 0.789 30.532 29.762 -0.030 0.000 1.465 130 H HN 0.114 nan 8.280 nan 0.000 0.547 131 N N 0.106 118.769 118.700 -0.062 0.000 2.577 131 N HA 0.073 4.813 4.740 0.000 0.000 0.275 131 N C -1.804 173.585 175.510 -0.202 0.000 1.091 131 N CA -0.321 52.637 53.050 -0.154 0.000 0.843 131 N CB 0.443 38.847 38.487 -0.139 0.000 1.295 131 N HN 0.203 nan 8.380 nan 0.000 0.530 132 H N 2.820 121.710 119.070 -0.300 0.000 2.628 132 H HA 0.387 4.943 4.556 0.000 0.000 0.250 132 H C 0.753 175.920 175.328 -0.268 0.000 1.442 132 H CA -0.214 55.607 56.048 -0.377 0.000 1.282 132 H CB 0.731 30.388 29.762 -0.175 0.000 1.487 132 H HN 0.695 nan 8.280 nan 0.000 0.544 133 A N 2.911 125.474 122.820 -0.429 0.000 2.259 133 A HA 0.235 4.555 4.320 0.000 0.000 0.212 133 A C 1.397 179.009 177.584 0.047 0.000 1.178 133 A CA 0.852 52.833 52.037 -0.093 0.000 0.734 133 A CB -0.373 18.646 19.000 0.032 0.000 0.774 133 A HN 0.617 nan 8.150 nan 0.000 0.481 134 A N -1.014 121.785 122.820 -0.036 0.000 2.274 134 A HA 0.516 4.836 4.320 0.000 0.000 0.297 134 A C 0.398 178.047 177.584 0.108 0.000 1.191 134 A CA -0.502 51.572 52.037 0.061 0.000 0.889 134 A CB 0.059 19.079 19.000 0.034 0.000 1.294 134 A HN 0.394 nan 8.150 nan 0.000 0.506 135 Q N -0.759 119.148 119.800 0.177 0.000 2.274 135 Q HA 0.009 4.349 4.340 0.000 0.000 0.280 135 Q C 0.279 176.412 176.000 0.222 0.000 1.047 135 Q CA 0.202 56.119 55.803 0.190 0.000 0.907 135 Q CB 0.718 29.604 28.738 0.248 0.000 1.171 135 Q HN 0.719 nan 8.270 nan 0.000 0.381 136 Q N 3.462 123.341 119.800 0.131 0.000 2.250 136 Q HA 0.131 4.471 4.340 0.000 0.000 0.200 136 Q C -1.607 174.387 176.000 -0.008 0.000 0.941 136 Q CA 0.302 56.152 55.803 0.077 0.000 0.872 136 Q CB -0.385 28.372 28.738 0.031 0.000 0.965 136 Q HN 0.568 nan 8.270 nan 0.000 0.480 137 P HA -0.125 nan 4.420 nan 0.000 0.273 137 P C -0.904 176.221 177.300 -0.291 0.000 1.248 137 P CA 0.223 63.243 63.100 -0.133 0.000 0.817 137 P CB 0.243 31.888 31.700 -0.092 0.000 0.995 138 Q N -1.018 118.462 119.800 -0.535 0.000 3.405 138 Q HA 0.066 4.406 4.340 0.000 0.000 0.402 138 Q C -0.126 175.338 176.000 -0.895 0.000 1.085 138 Q CA 0.652 55.871 55.803 -0.972 0.000 1.182 138 Q CB -0.512 27.118 28.738 -1.846 0.000 1.168 138 Q HN 0.311 nan 8.270 nan 0.000 0.513 139 V N -0.226 119.380 119.914 -0.512 0.000 3.253 139 V HA 0.784 4.904 4.120 0.000 0.000 0.300 139 V C -1.059 174.993 176.094 -0.070 0.000 1.398 139 V CA -1.165 61.019 62.300 -0.193 0.000 1.067 139 V CB 2.030 33.787 31.823 -0.111 0.000 1.102 139 V HN 0.666 nan 8.190 nan 0.000 0.455 140 L N 0.000 121.272 121.223 0.082 0.000 2.949 140 L HA 0.000 4.340 4.340 0.000 0.000 0.249 140 L CA 0.000 54.949 54.840 0.182 0.000 0.813 140 L CB 0.000 42.275 42.059 0.361 0.000 0.961 140 L HN 0.000 nan 8.230 nan 0.000 0.502