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 1ww6_1_C DATA FIRST_RESID 2 DATA SEQUENCE TTSAVNIYNI SAGASVDLAA PVTTGDIVTF FSSALNLSAG AGSPNNTALN DATA SEQUENCE LLSENGAYLL HIAFRLQENV IVFNSRQPNA PWLVEQRVSN VANQFIGSGG DATA SEQUENCE KAMVTVFDHG DKYQVVINEK TVIQYTKQIS GTTSSLSYNS TEGTSIFSTV DATA SEQUENCE VEAVTYTGLA 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.714 174.700 0.024 0.000 1.109 2 T CA 0.000 62.114 62.100 0.023 0.000 1.349 2 T CB 0.000 68.879 68.868 0.018 0.000 0.612 3 T N 0.680 115.251 114.554 0.028 0.000 3.734 3 T HA 0.588 4.938 4.350 -0.000 0.000 0.238 3 T C -0.056 174.665 174.700 0.035 0.000 1.205 3 T CA -0.374 61.743 62.100 0.027 0.000 1.606 3 T CB 0.563 69.444 68.868 0.022 0.000 0.832 3 T HN 0.222 nan 8.240 nan 0.000 0.655 4 S N 1.572 117.299 115.700 0.045 0.000 2.596 4 S HA 0.734 5.204 4.470 -0.000 0.000 0.260 4 S C 0.523 175.157 174.600 0.056 0.000 1.336 4 S CA -0.507 57.730 58.200 0.061 0.000 0.993 4 S CB 0.645 63.893 63.200 0.081 0.000 0.923 4 S HN 1.077 nan 8.310 nan 0.000 0.567 5 A N 0.653 123.510 122.820 0.062 0.000 2.539 5 A HA 0.701 5.021 4.320 -0.000 0.000 0.296 5 A C -1.289 176.302 177.584 0.011 0.000 1.073 5 A CA -0.659 51.397 52.037 0.032 0.000 0.700 5 A CB 1.306 20.315 19.000 0.015 0.000 1.296 5 A HN 0.556 nan 8.150 nan 0.000 0.405 6 V N 2.826 122.716 119.914 -0.041 0.000 2.409 6 V HA 0.444 4.564 4.120 -0.000 0.000 0.291 6 V C -0.574 175.410 176.094 -0.184 0.000 1.020 6 V CA -0.825 61.386 62.300 -0.148 0.000 0.848 6 V CB 1.512 33.259 31.823 -0.127 0.000 0.990 6 V HN 0.838 nan 8.190 nan 0.000 0.430 7 N N 4.668 123.222 118.700 -0.244 0.000 2.284 7 N HA 0.651 5.391 4.740 -0.000 0.000 0.300 7 N C -1.145 174.070 175.510 -0.490 0.000 1.047 7 N CA -0.402 52.440 53.050 -0.347 0.000 0.821 7 N CB 2.938 41.285 38.487 -0.232 0.000 1.337 7 N HN 0.511 nan 8.380 nan 0.000 0.482 8 I N 2.271 122.469 120.570 -0.619 0.000 2.433 8 I HA 0.404 4.574 4.170 -0.000 0.000 0.292 8 I C -1.087 174.639 176.117 -0.652 0.000 1.001 8 I CA -0.705 60.313 61.300 -0.470 0.000 1.119 8 I CB 1.011 38.848 38.000 -0.271 0.000 1.289 8 I HN 0.341 nan 8.210 nan 0.000 0.438 9 Y N 3.642 123.912 120.300 -0.050 0.000 2.512 9 Y HA 0.429 4.979 4.550 0.000 0.000 0.348 9 Y C -0.148 175.757 175.900 0.008 0.000 0.990 9 Y CA -1.044 57.045 58.100 -0.018 0.000 1.033 9 Y CB 1.612 40.065 38.460 -0.012 0.000 1.259 9 Y HN 0.412 nan 8.280 nan 0.000 0.461 10 N N 3.208 122.013 118.700 0.176 0.000 2.476 10 N HA 0.454 5.194 4.740 -0.000 0.000 0.257 10 N C -1.291 174.312 175.510 0.155 0.000 0.970 10 N CA -0.274 52.853 53.050 0.128 0.000 0.938 10 N CB 1.396 39.929 38.487 0.077 0.000 1.144 10 N HN 0.583 nan 8.380 nan 0.000 0.500 11 I N 1.455 122.130 120.570 0.176 0.000 2.328 11 I HA 0.195 4.365 4.170 -0.000 0.000 0.287 11 I C 0.381 176.655 176.117 0.263 0.000 1.012 11 I CA -0.441 60.983 61.300 0.207 0.000 1.195 11 I CB 1.158 39.305 38.000 0.245 0.000 1.350 11 I HN 0.145 nan 8.210 nan 0.000 0.464 12 S N 4.415 120.230 115.700 0.193 0.000 2.584 12 S HA 0.488 4.958 4.470 -0.000 0.000 0.273 12 S C 0.518 175.186 174.600 0.113 0.000 1.311 12 S CA -0.734 57.565 58.200 0.164 0.000 1.034 12 S CB 1.368 64.617 63.200 0.081 0.000 0.939 12 S HN 0.727 nan 8.310 nan 0.000 0.513 13 A N 1.739 124.536 122.820 -0.038 0.000 2.561 13 A HA 0.455 4.775 4.320 -0.000 0.000 0.234 13 A C 1.569 179.000 177.584 -0.254 0.000 1.055 13 A CA 0.413 52.141 52.037 -0.515 0.000 0.756 13 A CB -1.017 17.668 19.000 -0.526 0.000 0.986 13 A HN 1.821 nan 8.150 nan 0.000 0.505 14 G N 0.334 108.973 108.800 -0.268 0.000 2.225 14 G HA2 0.137 4.097 3.960 -0.000 0.000 0.254 14 G HA3 0.137 4.097 3.960 -0.000 0.000 0.254 14 G C 0.567 175.444 174.900 -0.038 0.000 0.988 14 G CA 0.785 45.816 45.100 -0.115 0.000 0.625 14 G HN 2.240 nan 8.290 nan 0.000 0.527 15 A N -0.335 122.479 122.820 -0.011 0.000 2.269 15 A HA 0.938 5.258 4.320 -0.000 0.000 0.327 15 A C 0.401 178.018 177.584 0.055 0.000 1.112 15 A CA 0.660 52.716 52.037 0.030 0.000 0.865 15 A CB 1.334 20.361 19.000 0.046 0.000 1.227 15 A HN 1.885 nan 8.150 nan 0.000 0.498 16 S N -0.447 115.276 115.700 0.039 0.000 2.557 16 S HA 0.661 5.131 4.470 -0.000 0.000 0.291 16 S C -0.539 174.066 174.600 0.008 0.000 1.116 16 S CA -0.250 57.966 58.200 0.027 0.000 0.992 16 S CB 0.800 64.002 63.200 0.004 0.000 1.028 16 S HN 1.891 nan 8.310 nan 0.000 0.484 17 V N -0.868 119.035 119.914 -0.019 0.000 2.667 17 V HA 0.657 4.777 4.120 -0.000 0.000 0.308 17 V C -0.937 175.088 176.094 -0.115 0.000 1.048 17 V CA -0.824 61.444 62.300 -0.052 0.000 0.928 17 V CB 1.513 33.294 31.823 -0.070 0.000 1.004 17 V HN 0.853 nan 8.190 nan 0.000 0.444 18 D N 3.887 124.239 120.400 -0.079 0.000 2.295 18 D HA 0.396 5.036 4.640 -0.000 0.000 0.248 18 D C -0.003 176.225 176.300 -0.119 0.000 1.154 18 D CA 0.060 54.012 54.000 -0.079 0.000 0.857 18 D CB 1.813 42.600 40.800 -0.021 0.000 1.117 18 D HN 0.566 nan 8.370 nan 0.000 0.468 19 L N 1.976 123.097 121.223 -0.171 0.000 2.477 19 L HA 0.107 4.447 4.340 -0.000 0.000 0.272 19 L C 1.690 178.592 176.870 0.054 0.000 1.157 19 L CA -0.442 54.303 54.840 -0.158 0.000 0.889 19 L CB 0.723 42.695 42.059 -0.146 0.000 1.158 19 L HN 0.438 nan 8.230 nan 0.000 0.473 20 A N 3.620 126.571 122.820 0.218 0.000 2.070 20 A HA 0.182 4.502 4.320 -0.000 0.000 0.220 20 A C 1.055 178.697 177.584 0.098 0.000 1.159 20 A CA 1.407 53.532 52.037 0.147 0.000 0.656 20 A CB -0.146 18.942 19.000 0.146 0.000 0.800 20 A HN 0.767 nan 8.150 nan 0.000 0.453 21 A N 0.126 123.013 122.820 0.112 0.000 2.375 21 A HA 0.642 4.962 4.320 -0.000 0.000 0.295 21 A C -2.970 174.647 177.584 0.055 0.000 1.066 21 A CA -1.649 50.431 52.037 0.071 0.000 0.722 21 A CB 1.132 20.172 19.000 0.067 0.000 1.206 21 A HN 0.110 nan 8.150 nan 0.000 0.435 22 P HA 0.301 nan 4.420 nan 0.000 0.272 22 P C -0.503 176.821 177.300 0.041 0.000 1.240 22 P CA -0.081 63.037 63.100 0.030 0.000 0.791 22 P CB 0.994 32.712 31.700 0.030 0.000 0.978 23 V N 1.410 121.349 119.914 0.043 0.000 2.347 23 V HA 0.381 4.501 4.120 -0.000 0.000 0.280 23 V C 0.830 176.975 176.094 0.086 0.000 1.021 23 V CA 0.081 62.417 62.300 0.061 0.000 0.847 23 V CB 0.899 32.754 31.823 0.053 0.000 0.990 23 V HN 0.747 nan 8.190 nan 0.000 0.444 24 T N 2.613 117.218 114.554 0.083 0.000 2.676 24 T HA 0.351 4.701 4.350 -0.000 0.000 0.269 24 T C 0.153 174.903 174.700 0.083 0.000 0.952 24 T CA -0.307 61.842 62.100 0.081 0.000 1.040 24 T CB 1.721 70.626 68.868 0.062 0.000 1.352 24 T HN 0.587 nan 8.240 nan 0.000 0.554 25 T N 1.470 116.063 114.554 0.065 0.000 2.866 25 T HA 0.390 4.740 4.350 -0.000 0.000 0.293 25 T C 1.335 176.088 174.700 0.088 0.000 1.005 25 T CA 1.369 63.509 62.100 0.067 0.000 1.162 25 T CB -0.270 68.627 68.868 0.049 0.000 0.968 25 T HN 1.222 nan 8.240 nan 0.000 0.530 26 G N 3.552 112.424 108.800 0.120 0.000 2.241 26 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.244 26 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.244 26 G C 0.000 174.986 174.900 0.143 0.000 0.998 26 G CA -0.133 45.050 45.100 0.138 0.000 0.621 26 G HN 0.671 nan 8.290 nan 0.000 0.519 27 D N 0.328 120.803 120.400 0.124 0.000 2.383 27 D HA 0.653 5.293 4.640 -0.000 0.000 0.248 27 D C 0.780 177.144 176.300 0.107 0.000 1.170 27 D CA 0.262 54.333 54.000 0.119 0.000 0.977 27 D CB 1.227 42.086 40.800 0.099 0.000 1.120 27 D HN 0.375 nan 8.370 nan 0.000 0.481 28 I N -0.055 120.572 120.570 0.095 0.000 2.730 28 I HA 0.335 4.505 4.170 -0.000 0.000 0.298 28 I C -0.790 175.311 176.117 -0.026 0.000 1.089 28 I CA -0.982 60.313 61.300 -0.008 0.000 1.041 28 I CB 2.420 40.402 38.000 -0.029 0.000 1.235 28 I HN -0.096 nan 8.210 nan 0.000 0.423 29 V N 3.228 123.040 119.914 -0.170 0.000 2.577 29 V HA 0.536 4.656 4.120 -0.000 0.000 0.303 29 V C -0.471 175.383 176.094 -0.400 0.000 1.042 29 V CA -0.391 61.739 62.300 -0.282 0.000 0.872 29 V CB 2.076 33.704 31.823 -0.325 0.000 0.998 29 V HN 0.776 nan 8.190 nan 0.000 0.423 30 T N 4.940 119.218 114.554 -0.461 0.000 2.848 30 T HA 0.687 5.037 4.350 -0.000 0.000 0.285 30 T C -0.905 173.382 174.700 -0.688 0.000 0.995 30 T CA -0.202 61.588 62.100 -0.517 0.000 0.970 30 T CB 0.959 69.562 68.868 -0.442 0.000 0.976 30 T HN 0.287 nan 8.240 nan 0.000 0.441 31 F N 2.383 122.098 119.950 -0.393 0.000 2.421 31 F HA 0.663 5.190 4.527 -0.000 0.000 0.337 31 F C -0.285 175.197 175.800 -0.530 0.000 1.105 31 F CA -1.072 56.734 58.000 -0.324 0.000 1.049 31 F CB 0.970 39.823 39.000 -0.245 0.000 1.139 31 F HN 0.441 nan 8.300 nan 0.000 0.479 32 F N 1.294 121.210 119.950 -0.057 0.000 2.482 32 F HA 0.468 4.995 4.527 0.000 0.000 0.331 32 F C 0.117 175.763 175.800 -0.256 0.000 1.115 32 F CA -0.701 57.214 58.000 -0.142 0.000 0.955 32 F CB 2.074 41.018 39.000 -0.092 0.000 1.136 32 F HN 0.296 nan 8.300 nan 0.000 0.452 33 S N 0.957 116.524 115.700 -0.222 0.000 2.478 33 S HA 0.339 4.809 4.470 -0.000 0.000 0.312 33 S C 0.395 174.909 174.600 -0.142 0.000 1.094 33 S CA -0.548 57.440 58.200 -0.354 0.000 1.081 33 S CB 0.957 63.603 63.200 -0.923 0.000 1.007 33 S HN 0.672 nan 8.310 nan 0.000 0.475 34 S N 3.139 118.797 115.700 -0.071 0.000 2.743 34 S HA 0.617 5.087 4.470 -0.000 0.000 0.230 34 S C 0.332 174.919 174.600 -0.022 0.000 0.950 34 S CA -0.017 58.165 58.200 -0.030 0.000 0.976 34 S CB -0.382 62.808 63.200 -0.017 0.000 0.779 34 S HN 1.141 nan 8.310 nan 0.000 0.487 35 A N 0.218 123.019 122.820 -0.032 0.000 2.597 35 A HA 0.726 5.046 4.320 -0.000 0.000 0.292 35 A C -1.967 175.613 177.584 -0.007 0.000 1.057 35 A CA -0.772 51.258 52.037 -0.011 0.000 0.674 35 A CB 1.089 20.094 19.000 0.009 0.000 1.278 35 A HN 0.597 nan 8.150 nan 0.000 0.416 36 L N 1.021 122.224 121.223 -0.034 0.000 2.476 36 L HA 0.588 4.928 4.340 -0.000 0.000 0.269 36 L C -1.355 175.448 176.870 -0.112 0.000 0.965 36 L CA -0.160 54.620 54.840 -0.100 0.000 0.845 36 L CB 1.710 43.671 42.059 -0.164 0.000 1.259 36 L HN 0.713 nan 8.230 nan 0.000 0.403 37 N N 6.098 124.711 118.700 -0.144 0.000 2.682 37 N HA 0.342 5.082 4.740 -0.000 0.000 0.252 37 N C 0.157 175.581 175.510 -0.144 0.000 1.081 37 N CA -0.409 52.573 53.050 -0.113 0.000 0.844 37 N CB 1.162 39.600 38.487 -0.081 0.000 1.167 37 N HN 0.556 nan 8.380 nan 0.000 0.523 38 L N 0.818 121.967 121.223 -0.124 0.000 2.627 38 L HA 0.088 4.428 4.340 -0.000 0.000 0.233 38 L C 0.610 177.450 176.870 -0.051 0.000 1.144 38 L CA 0.355 55.137 54.840 -0.096 0.000 0.892 38 L CB -0.288 41.734 42.059 -0.061 0.000 1.039 38 L HN 0.483 nan 8.230 nan 0.000 0.442 39 S N -2.283 113.387 115.700 -0.050 0.000 2.539 39 S HA 0.463 4.933 4.470 -0.000 0.000 0.185 39 S C 0.512 175.091 174.600 -0.035 0.000 1.181 39 S CA -0.057 58.123 58.200 -0.032 0.000 1.216 39 S CB 0.993 64.180 63.200 -0.021 0.000 1.476 39 S HN 0.113 nan 8.310 nan 0.000 0.395 40 A N 1.213 124.005 122.820 -0.046 0.000 1.956 40 A HA 0.810 5.130 4.320 -0.000 0.000 0.212 40 A C 1.364 178.928 177.584 -0.034 0.000 1.188 40 A CA 0.707 52.718 52.037 -0.044 0.000 0.675 40 A CB -0.305 18.658 19.000 -0.060 0.000 0.845 40 A HN 1.769 nan 8.150 nan 0.000 0.455 41 G N -2.422 106.357 108.800 -0.034 0.000 2.339 41 G HA2 0.537 4.497 3.960 -0.000 0.000 0.275 41 G HA3 0.537 4.497 3.960 -0.000 0.000 0.275 41 G C -0.622 174.262 174.900 -0.027 0.000 1.323 41 G CA -0.190 44.894 45.100 -0.027 0.000 0.927 41 G HN 1.215 nan 8.290 nan 0.000 0.486 42 A N -0.740 122.066 122.820 -0.023 0.000 2.304 42 A HA 0.849 5.169 4.320 -0.000 0.000 0.301 42 A C 0.722 178.291 177.584 -0.025 0.000 1.132 42 A CA 0.589 52.613 52.037 -0.022 0.000 0.819 42 A CB 0.870 19.859 19.000 -0.018 0.000 1.094 42 A HN 2.181 nan 8.150 nan 0.000 0.492 43 G N -0.094 108.690 108.800 -0.026 0.000 2.389 43 G HA2 0.475 4.435 3.960 -0.000 0.000 0.317 43 G HA3 0.475 4.435 3.960 -0.000 0.000 0.317 43 G C -0.035 174.851 174.900 -0.024 0.000 1.137 43 G CA -0.272 44.811 45.100 -0.028 0.000 0.870 43 G HN 0.652 nan 8.290 nan 0.000 0.496 44 S N 1.991 117.678 115.700 -0.021 0.000 2.979 44 S HA 0.242 4.712 4.470 -0.000 0.000 0.210 44 S C -1.147 173.445 174.600 -0.014 0.000 1.364 44 S CA -0.704 57.486 58.200 -0.016 0.000 1.208 44 S CB 0.749 63.942 63.200 -0.013 0.000 1.167 44 S HN 0.655 nan 8.310 nan 0.000 0.519 45 P HA 0.162 nan 4.420 nan 0.000 0.267 45 P C -0.622 176.656 177.300 -0.038 0.000 1.289 45 P CA -0.066 63.014 63.100 -0.033 0.000 0.866 45 P CB 0.161 31.835 31.700 -0.043 0.000 1.309 46 N N 0.910 119.592 118.700 -0.030 0.000 2.426 46 N HA 0.123 4.863 4.740 -0.000 0.000 0.257 46 N C 0.473 175.968 175.510 -0.024 0.000 1.002 46 N CA -0.472 52.560 53.050 -0.030 0.000 0.942 46 N CB 0.631 39.111 38.487 -0.013 0.000 1.112 46 N HN -0.102 nan 8.380 nan 0.000 0.499 47 N N 0.242 118.925 118.700 -0.028 0.000 2.106 47 N HA -0.102 4.638 4.740 -0.000 0.000 0.188 47 N C 0.419 175.899 175.510 -0.051 0.000 1.029 47 N CA 1.023 54.045 53.050 -0.046 0.000 0.848 47 N CB 0.223 38.671 38.487 -0.065 0.000 1.007 47 N HN 0.590 nan 8.380 nan 0.000 0.423 48 T N -2.362 112.171 114.554 -0.035 0.000 3.041 48 T HA 0.762 5.112 4.350 -0.000 0.000 0.321 48 T C -1.837 172.898 174.700 0.060 0.000 1.184 48 T CA -0.943 61.157 62.100 0.000 0.000 1.050 48 T CB 1.685 70.489 68.868 -0.106 0.000 1.159 48 T HN 0.095 nan 8.240 nan 0.000 0.469 49 A N 3.285 126.159 122.820 0.089 0.000 2.393 49 A HA 0.824 5.144 4.320 -0.000 0.000 0.306 49 A C -1.595 176.025 177.584 0.061 0.000 1.050 49 A CA -0.770 51.273 52.037 0.011 0.000 0.724 49 A CB 1.438 20.462 19.000 0.041 0.000 1.248 49 A HN 0.742 nan 8.150 nan 0.000 0.424 50 L N 2.137 123.310 121.223 -0.083 0.000 2.356 50 L HA 0.492 4.832 4.340 -0.000 0.000 0.277 50 L C -0.488 176.326 176.870 -0.094 0.000 0.996 50 L CA -0.292 54.440 54.840 -0.180 0.000 0.822 50 L CB 1.374 43.140 42.059 -0.488 0.000 1.256 50 L HN 0.838 nan 8.230 nan 0.000 0.413 51 N N 3.410 122.120 118.700 0.016 0.000 2.269 51 N HA 0.713 5.453 4.740 -0.000 0.000 0.304 51 N C -1.420 174.113 175.510 0.038 0.000 1.072 51 N CA -0.628 52.476 53.050 0.090 0.000 0.802 51 N CB 2.197 40.791 38.487 0.179 0.000 1.348 51 N HN 0.233 nan 8.380 nan 0.000 0.484 52 L N 2.294 123.521 121.223 0.007 0.000 2.298 52 L HA 0.520 4.860 4.340 -0.000 0.000 0.284 52 L C -1.067 175.770 176.870 -0.054 0.000 1.013 52 L CA -0.263 54.565 54.840 -0.021 0.000 0.824 52 L CB 0.966 42.973 42.059 -0.086 0.000 1.221 52 L HN 0.403 nan 8.230 nan 0.000 0.418 53 L N 1.914 123.083 121.223 -0.090 0.000 2.342 53 L HA 0.686 5.026 4.340 -0.000 0.000 0.271 53 L C 0.435 177.271 176.870 -0.056 0.000 1.008 53 L CA -0.669 54.086 54.840 -0.140 0.000 0.818 53 L CB 2.114 44.020 42.059 -0.255 0.000 1.296 53 L HN 0.654 nan 8.230 nan 0.000 0.427 54 S N -0.402 115.280 115.700 -0.030 0.000 2.655 54 S HA 0.146 4.616 4.470 -0.000 0.000 0.265 54 S C 0.727 175.319 174.600 -0.013 0.000 1.240 54 S CA -0.527 57.677 58.200 0.006 0.000 0.986 54 S CB 1.257 64.478 63.200 0.035 0.000 0.985 54 S HN 0.774 nan 8.310 nan 0.000 0.562 55 E N 0.106 120.307 120.200 0.001 0.000 2.401 55 E HA -0.125 4.225 4.350 -0.000 0.000 0.199 55 E C 0.589 177.186 176.600 -0.006 0.000 1.023 55 E CA 0.539 56.937 56.400 -0.004 0.000 0.859 55 E CB -0.119 29.584 29.700 0.005 0.000 0.780 55 E HN 0.544 nan 8.360 nan 0.000 0.523 56 N N -0.870 117.828 118.700 -0.003 0.000 2.236 56 N HA 0.037 4.777 4.740 -0.000 0.000 0.196 56 N C 0.705 176.210 175.510 -0.008 0.000 1.114 56 N CA 0.793 53.842 53.050 -0.001 0.000 0.859 56 N CB 1.386 39.878 38.487 0.009 0.000 0.982 56 N HN 0.273 nan 8.380 nan 0.000 0.493 57 G N 0.435 109.217 108.800 -0.030 0.000 2.176 57 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.253 57 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.253 57 G C 0.322 175.194 174.900 -0.048 0.000 0.979 57 G CA 0.224 45.291 45.100 -0.055 0.000 0.641 57 G HN 0.563 nan 8.290 nan 0.000 0.530 58 A N -0.353 122.463 122.820 -0.006 0.000 2.462 58 A HA 0.582 4.902 4.320 -0.000 0.000 0.243 58 A C 0.026 177.638 177.584 0.047 0.000 1.076 58 A CA -0.010 52.066 52.037 0.065 0.000 0.773 58 A CB 0.211 19.255 19.000 0.072 0.000 1.010 58 A HN 0.686 nan 8.150 nan 0.000 0.493 59 Y N 3.241 123.554 120.300 0.021 0.000 2.632 59 Y HA 0.128 4.678 4.550 -0.000 0.000 0.336 59 Y C 1.068 177.069 175.900 0.169 0.000 1.237 59 Y CA -0.544 57.617 58.100 0.101 0.000 1.595 59 Y CB 0.295 38.831 38.460 0.126 0.000 1.508 59 Y HN 0.627 nan 8.280 nan 0.000 0.480 60 L N 1.881 123.232 121.223 0.213 0.000 1.997 60 L HA -0.185 4.155 4.340 -0.000 0.000 0.216 60 L C 0.327 177.370 176.870 0.288 0.000 1.074 60 L CA 1.559 56.565 54.840 0.275 0.000 0.763 60 L CB -0.605 41.606 42.059 0.254 0.000 0.890 60 L HN 0.468 nan 8.230 nan 0.000 0.434 61 L N -1.942 119.348 121.223 0.113 0.000 2.470 61 L HA 0.370 4.710 4.340 -0.000 0.000 0.268 61 L C -1.130 175.806 176.870 0.109 0.000 0.964 61 L CA -0.555 54.263 54.840 -0.037 0.000 0.839 61 L CB 1.500 43.271 42.059 -0.481 0.000 1.276 61 L HN 0.212 nan 8.230 nan 0.000 0.403 62 H N 4.976 124.073 119.070 0.045 0.000 2.539 62 H HA 0.720 5.276 4.556 -0.000 0.000 0.332 62 H C -1.373 173.851 175.328 -0.174 0.000 1.031 62 H CA -0.471 55.612 56.048 0.060 0.000 1.206 62 H CB 1.068 30.923 29.762 0.154 0.000 1.446 62 H HN 0.603 nan 8.280 nan 0.000 0.496 63 I N 4.712 124.918 120.570 -0.607 0.000 2.389 63 I HA 0.575 4.745 4.170 -0.000 0.000 0.288 63 I C -0.534 175.090 176.117 -0.821 0.000 0.999 63 I CA -0.813 60.034 61.300 -0.756 0.000 1.129 63 I CB 1.590 39.324 38.000 -0.443 0.000 1.288 63 I HN 0.699 nan 8.210 nan 0.000 0.444 64 A N 6.469 128.725 122.820 -0.939 0.000 2.371 64 A HA 0.841 5.161 4.320 -0.000 0.000 0.311 64 A C -1.282 175.928 177.584 -0.624 0.000 1.068 64 A CA -0.347 51.326 52.037 -0.607 0.000 0.744 64 A CB 0.818 19.533 19.000 -0.474 0.000 1.239 64 A HN 0.503 nan 8.150 nan 0.000 0.435 65 F N 1.502 121.272 119.950 -0.299 0.000 2.402 65 F HA 0.533 5.060 4.527 -0.000 0.000 0.355 65 F C 0.741 176.438 175.800 -0.172 0.000 1.123 65 F CA -0.245 57.620 58.000 -0.224 0.000 1.021 65 F CB 1.891 40.749 39.000 -0.236 0.000 1.160 65 F HN 0.506 nan 8.300 nan 0.000 0.451 66 R N 4.172 124.664 120.500 -0.013 0.000 2.310 66 R HA 0.336 4.676 4.340 -0.000 0.000 0.316 66 R C 0.175 176.473 176.300 -0.002 0.000 1.004 66 R CA -0.715 55.372 56.100 -0.023 0.000 0.900 66 R CB 1.354 31.619 30.300 -0.059 0.000 1.152 66 R HN 0.550 nan 8.270 nan 0.000 0.513 67 L N 2.773 123.997 121.223 0.002 0.000 1.994 67 L HA -0.252 4.088 4.340 -0.000 0.000 0.208 67 L C 2.814 179.682 176.870 -0.003 0.000 1.071 67 L CA 1.826 56.667 54.840 0.003 0.000 0.745 67 L CB -0.578 41.473 42.059 -0.014 0.000 0.892 67 L HN 0.632 nan 8.230 nan 0.000 0.431 68 Q N 0.067 119.860 119.800 -0.012 0.000 2.234 68 Q HA -0.241 4.099 4.340 -0.000 0.000 0.206 68 Q C 1.349 177.342 176.000 -0.011 0.000 0.980 68 Q CA 1.952 57.748 55.803 -0.012 0.000 0.869 68 Q CB -0.505 28.224 28.738 -0.015 0.000 0.912 68 Q HN 0.629 nan 8.270 nan 0.000 0.436 69 E N 0.566 120.756 120.200 -0.016 0.000 2.481 69 E HA 0.063 4.413 4.350 -0.000 0.000 0.198 69 E C -0.383 176.210 176.600 -0.011 0.000 1.027 69 E CA -0.163 56.226 56.400 -0.018 0.000 0.900 69 E CB -0.013 29.667 29.700 -0.032 0.000 0.993 69 E HN 0.532 nan 8.360 nan 0.000 0.482 70 N N 0.824 119.523 118.700 -0.001 0.000 2.686 70 N HA -0.196 4.544 4.740 -0.000 0.000 0.261 70 N C -1.403 174.111 175.510 0.007 0.000 1.001 70 N CA -0.059 53.000 53.050 0.015 0.000 0.764 70 N CB -0.382 38.116 38.487 0.019 0.000 0.898 70 N HN -0.099 nan 8.380 nan 0.000 0.544 71 V N 1.070 120.975 119.914 -0.016 0.000 3.216 71 V HA 0.571 4.691 4.120 -0.000 0.000 0.302 71 V C -0.193 175.819 176.094 -0.136 0.000 1.286 71 V CA -0.849 61.421 62.300 -0.050 0.000 1.048 71 V CB 2.144 33.934 31.823 -0.056 0.000 1.081 71 V HN 0.118 nan 8.190 nan 0.000 0.442 72 I N 1.416 121.862 120.570 -0.207 0.000 2.466 72 I HA 0.611 4.781 4.170 -0.000 0.000 0.289 72 I C -0.989 174.842 176.117 -0.478 0.000 1.026 72 I CA -0.851 60.147 61.300 -0.502 0.000 1.078 72 I CB 2.066 39.729 38.000 -0.562 0.000 1.249 72 I HN 0.242 nan 8.210 nan 0.000 0.429 73 V N 6.209 125.724 119.914 -0.665 0.000 2.581 73 V HA 0.491 4.611 4.120 -0.000 0.000 0.303 73 V C -0.853 174.797 176.094 -0.740 0.000 1.041 73 V CA -0.581 61.437 62.300 -0.471 0.000 0.907 73 V CB 1.847 33.482 31.823 -0.314 0.000 0.994 73 V HN 0.379 nan 8.190 nan 0.000 0.442 74 F N 3.503 123.364 119.950 -0.148 0.000 2.499 74 F HA 0.638 5.165 4.527 -0.000 0.000 0.333 74 F C 0.218 176.032 175.800 0.024 0.000 1.138 74 F CA -0.379 57.534 58.000 -0.146 0.000 0.945 74 F CB 1.602 40.516 39.000 -0.144 0.000 1.181 74 F HN 0.453 nan 8.300 nan 0.000 0.435 75 N N 0.402 119.203 118.700 0.169 0.000 3.316 75 N HA 0.697 5.437 4.740 -0.000 0.000 0.300 75 N C -1.460 174.330 175.510 0.466 0.000 1.567 75 N CA -0.597 52.639 53.050 0.310 0.000 0.821 75 N CB 2.352 40.880 38.487 0.068 0.000 1.748 75 N HN 0.464 nan 8.380 nan 0.000 0.603 76 S N -0.842 115.222 115.700 0.607 0.000 2.625 76 S HA 0.803 5.273 4.470 -0.000 0.000 0.271 76 S C -1.530 173.332 174.600 0.437 0.000 1.161 76 S CA -0.853 57.693 58.200 0.576 0.000 0.820 76 S CB 2.627 66.117 63.200 0.484 0.000 1.137 76 S HN 0.783 nan 8.310 nan 0.000 0.470 77 R N 0.121 120.740 120.500 0.198 0.000 2.858 77 R HA 0.321 4.661 4.340 -0.000 0.000 0.252 77 R C -1.942 174.345 176.300 -0.021 0.000 1.063 77 R CA -0.899 55.169 56.100 -0.053 0.000 0.955 77 R CB 0.487 30.458 30.300 -0.548 0.000 1.259 77 R HN 0.456 nan 8.270 nan 0.000 0.477 78 Q N 2.131 121.913 119.800 -0.031 0.000 2.368 78 Q HA 0.330 4.670 4.340 -0.000 0.000 0.237 78 Q C -2.018 173.954 176.000 -0.045 0.000 0.987 78 Q CA -1.573 54.227 55.803 -0.004 0.000 0.896 78 Q CB 0.982 29.719 28.738 -0.003 0.000 1.241 78 Q HN 0.485 nan 8.270 nan 0.000 0.485 79 P HA -0.089 nan 4.420 nan 0.000 0.269 79 P C -0.528 176.735 177.300 -0.061 0.000 1.209 79 P CA 0.013 63.102 63.100 -0.019 0.000 0.776 79 P CB 0.356 32.060 31.700 0.007 0.000 0.876 80 N N -1.173 117.476 118.700 -0.085 0.000 2.705 80 N HA -0.167 4.573 4.740 -0.000 0.000 0.255 80 N C -0.213 175.237 175.510 -0.100 0.000 1.008 80 N CA 1.508 54.505 53.050 -0.088 0.000 0.742 80 N CB -1.532 36.925 38.487 -0.051 0.000 0.906 80 N HN 0.719 nan 8.380 nan 0.000 0.541 81 A N -0.326 122.399 122.820 -0.157 0.000 2.594 81 A HA 0.821 5.141 4.320 -0.000 0.000 0.291 81 A C -2.459 174.992 177.584 -0.223 0.000 1.105 81 A CA -1.026 50.924 52.037 -0.144 0.000 0.694 81 A CB 1.830 20.764 19.000 -0.109 0.000 1.291 81 A HN 0.040 nan 8.150 nan 0.000 0.410 82 P HA 0.233 nan 4.420 nan 0.000 0.274 82 P C -0.875 176.337 177.300 -0.146 0.000 1.246 82 P CA -0.253 62.766 63.100 -0.136 0.000 0.795 82 P CB 0.449 32.130 31.700 -0.030 0.000 1.006 83 W N 0.352 121.614 121.300 -0.065 0.000 2.216 83 W HA 0.175 4.835 4.660 -0.000 0.000 0.326 83 W C 0.979 177.490 176.519 -0.014 0.000 1.319 83 W CA -0.574 56.731 57.345 -0.065 0.000 1.213 83 W CB 0.265 29.669 29.460 -0.093 0.000 1.171 83 W HN 0.204 nan 8.180 nan 0.000 0.557 84 L N 2.208 123.638 121.223 0.345 0.000 2.895 84 L HA 0.300 4.640 4.340 -0.000 0.000 0.168 84 L C 0.216 177.201 176.870 0.192 0.000 1.252 84 L CA -1.055 53.917 54.840 0.220 0.000 1.305 84 L CB -0.757 41.424 42.059 0.204 0.000 2.208 84 L HN -0.019 nan 8.230 nan 0.000 0.503 85 V N 0.852 120.857 119.914 0.151 0.000 2.446 85 V HA 0.026 4.146 4.120 -0.000 0.000 0.276 85 V C 0.097 176.281 176.094 0.149 0.000 1.030 85 V CA -0.304 62.065 62.300 0.115 0.000 1.033 85 V CB -0.138 31.729 31.823 0.073 0.000 0.993 85 V HN 0.656 nan 8.190 nan 0.000 0.477 86 E N 5.165 125.435 120.200 0.117 0.000 2.146 86 E HA 0.414 4.764 4.350 -0.000 0.000 0.282 86 E C -0.739 175.940 176.600 0.133 0.000 0.989 86 E CA -0.928 55.548 56.400 0.126 0.000 0.799 86 E CB 1.209 30.923 29.700 0.023 0.000 1.088 86 E HN 0.534 nan 8.360 nan 0.000 0.397 87 Q N 2.746 122.681 119.800 0.225 0.000 2.306 87 Q HA 0.365 4.705 4.340 -0.000 0.000 0.241 87 Q C -0.317 175.820 176.000 0.228 0.000 0.948 87 Q CA -0.085 55.841 55.803 0.205 0.000 0.886 87 Q CB 1.430 30.314 28.738 0.243 0.000 1.227 87 Q HN 0.573 nan 8.270 nan 0.000 0.457 88 R N -0.157 120.439 120.500 0.160 0.000 2.725 88 R HA 0.708 5.048 4.340 -0.000 0.000 0.277 88 R C -1.114 175.264 176.300 0.130 0.000 0.987 88 R CA -0.845 55.336 56.100 0.135 0.000 0.901 88 R CB 1.741 32.069 30.300 0.047 0.000 1.207 88 R HN 0.238 nan 8.270 nan 0.000 0.463 89 V N 1.923 121.917 119.914 0.134 0.000 2.443 89 V HA 0.262 4.382 4.120 -0.000 0.000 0.293 89 V C -0.295 175.826 176.094 0.045 0.000 1.021 89 V CA -0.693 61.669 62.300 0.102 0.000 0.848 89 V CB 1.841 33.770 31.823 0.177 0.000 0.998 89 V HN 0.836 nan 8.190 nan 0.000 0.424 90 S N 4.697 120.416 115.700 0.032 0.000 2.603 90 S HA 0.416 4.886 4.470 -0.000 0.000 0.268 90 S C 0.057 174.675 174.600 0.031 0.000 1.317 90 S CA -0.507 57.706 58.200 0.022 0.000 1.012 90 S CB 0.269 63.480 63.200 0.019 0.000 0.926 90 S HN 0.900 nan 8.310 nan 0.000 0.539 91 N N 0.185 118.906 118.700 0.035 0.000 2.413 91 N HA -0.113 4.627 4.740 -0.000 0.000 0.282 91 N C 0.352 175.911 175.510 0.082 0.000 1.368 91 N CA 0.184 53.266 53.050 0.053 0.000 0.627 91 N CB -1.379 37.136 38.487 0.046 0.000 0.899 91 N HN 0.322 nan 8.380 nan 0.000 0.517 92 V N 1.318 121.302 119.914 0.116 0.000 2.229 92 V HA -0.245 3.875 4.120 -0.000 0.000 0.243 92 V C 2.487 178.762 176.094 0.303 0.000 1.042 92 V CA 2.613 65.046 62.300 0.221 0.000 1.000 92 V CB -0.678 31.291 31.823 0.243 0.000 0.637 92 V HN 0.807 nan 8.190 nan 0.000 0.446 93 A N 0.520 123.483 122.820 0.239 0.000 1.917 93 A HA -0.314 4.006 4.320 -0.000 0.000 0.219 93 A C 1.973 179.681 177.584 0.206 0.000 1.182 93 A CA 2.521 54.705 52.037 0.246 0.000 0.633 93 A CB -1.014 18.069 19.000 0.138 0.000 0.819 93 A HN 0.644 nan 8.150 nan 0.000 0.448 94 N N 0.024 118.801 118.700 0.129 0.000 2.192 94 N HA -0.177 4.563 4.740 -0.000 0.000 0.188 94 N C 1.766 177.313 175.510 0.061 0.000 1.013 94 N CA 1.694 54.794 53.050 0.084 0.000 0.863 94 N CB -0.219 38.302 38.487 0.056 0.000 0.990 94 N HN 0.531 nan 8.380 nan 0.000 0.430 95 Q N -0.712 119.107 119.800 0.032 0.000 2.172 95 Q HA 0.037 4.377 4.340 -0.000 0.000 0.200 95 Q C 0.824 176.704 176.000 -0.200 0.000 0.964 95 Q CA 0.853 56.589 55.803 -0.111 0.000 0.855 95 Q CB -0.258 28.353 28.738 -0.211 0.000 0.918 95 Q HN 0.469 nan 8.270 nan 0.000 0.444 96 F N 0.522 120.531 119.950 0.100 0.000 2.664 96 F HA 0.143 4.670 4.527 -0.000 0.000 0.301 96 F C 0.568 176.407 175.800 0.065 0.000 1.126 96 F CA -0.546 57.507 58.000 0.088 0.000 1.373 96 F CB 0.245 39.298 39.000 0.087 0.000 1.042 96 F HN -0.095 nan 8.300 nan 0.000 0.535 97 I N 1.240 121.908 120.570 0.162 0.000 2.662 97 I HA 0.119 4.289 4.170 -0.000 0.000 0.285 97 I C 1.336 177.514 176.117 0.102 0.000 1.161 97 I CA 0.389 61.760 61.300 0.118 0.000 1.415 97 I CB -0.377 37.669 38.000 0.077 0.000 1.385 97 I HN 0.482 nan 8.210 nan 0.000 0.552 98 G N 4.139 112.998 108.800 0.098 0.000 2.130 98 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.216 98 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.216 98 G C 0.845 175.805 174.900 0.099 0.000 0.999 98 G CA 0.393 45.542 45.100 0.082 0.000 0.686 98 G HN 0.558 nan 8.290 nan 0.000 0.515 99 S N -0.573 115.204 115.700 0.129 0.000 2.294 99 S HA 0.446 4.916 4.470 -0.000 0.000 0.203 99 S C 1.891 176.543 174.600 0.087 0.000 1.022 99 S CA 1.811 60.095 58.200 0.140 0.000 0.955 99 S CB -0.296 63.021 63.200 0.195 0.000 0.943 99 S HN 2.290 nan 8.310 nan 0.000 0.472 100 G N 0.128 108.968 108.800 0.067 0.000 2.452 100 G HA2 0.205 4.165 3.960 -0.000 0.000 0.275 100 G HA3 0.205 4.165 3.960 -0.000 0.000 0.275 100 G C 0.774 175.691 174.900 0.029 0.000 1.131 100 G CA 0.272 45.398 45.100 0.043 0.000 1.031 100 G HN 1.482 nan 8.290 nan 0.000 0.511 101 G N -0.665 108.145 108.800 0.017 0.000 2.143 101 G HA2 0.099 4.058 3.960 -0.000 0.000 0.248 101 G HA3 0.099 4.058 3.960 -0.000 0.000 0.248 101 G C 0.228 175.128 174.900 0.001 0.000 0.991 101 G CA 1.405 46.507 45.100 0.003 0.000 0.689 101 G HN 2.386 nan 8.290 nan 0.000 0.522 102 K N -2.226 118.180 120.400 0.010 0.000 2.675 102 K HA 0.767 5.087 4.320 -0.000 0.000 0.280 102 K C -0.800 175.822 176.600 0.036 0.000 0.993 102 K CA -0.468 55.821 56.287 0.003 0.000 0.863 102 K CB 0.801 33.312 32.500 0.020 0.000 1.438 102 K HN 1.575 nan 8.250 nan 0.000 0.389 103 A N 2.466 125.279 122.820 -0.011 0.000 2.594 103 A HA 0.862 5.182 4.320 -0.000 0.000 0.291 103 A C -1.258 176.290 177.584 -0.060 0.000 1.105 103 A CA -1.110 50.968 52.037 0.069 0.000 0.694 103 A CB 1.710 20.880 19.000 0.283 0.000 1.291 103 A HN 0.883 nan 8.150 nan 0.000 0.410 104 M N 0.189 119.775 119.600 -0.024 0.000 2.386 104 M HA 0.783 5.263 4.480 -0.000 0.000 0.293 104 M C -1.871 174.374 176.300 -0.093 0.000 1.120 104 M CA -0.767 54.414 55.300 -0.198 0.000 0.909 104 M CB 1.913 34.309 32.600 -0.339 0.000 1.661 104 M HN 0.272 nan 8.290 nan 0.000 0.452 105 V N 1.798 121.663 119.914 -0.081 0.000 2.495 105 V HA 0.660 4.780 4.120 -0.000 0.000 0.298 105 V C -0.306 175.796 176.094 0.013 0.000 1.031 105 V CA -0.266 62.078 62.300 0.073 0.000 0.871 105 V CB 2.023 33.989 31.823 0.238 0.000 0.988 105 V HN 1.025 nan 8.190 nan 0.000 0.432 106 T N 3.830 118.370 114.554 -0.024 0.000 2.863 106 T HA 0.679 5.029 4.350 -0.000 0.000 0.285 106 T C -0.690 173.938 174.700 -0.121 0.000 1.009 106 T CA -0.476 61.525 62.100 -0.166 0.000 0.989 106 T CB 1.928 70.631 68.868 -0.275 0.000 1.004 106 T HN 0.353 nan 8.240 nan 0.000 0.455 107 V N 3.578 123.361 119.914 -0.218 0.000 2.443 107 V HA 0.491 4.611 4.120 -0.000 0.000 0.293 107 V C -1.129 174.842 176.094 -0.205 0.000 1.021 107 V CA -0.879 61.365 62.300 -0.093 0.000 0.848 107 V CB 0.989 32.804 31.823 -0.013 0.000 0.998 107 V HN 0.801 nan 8.190 nan 0.000 0.424 108 F N 2.470 122.396 119.950 -0.040 0.000 2.408 108 F HA 0.437 4.964 4.527 -0.000 0.000 0.344 108 F C 0.500 176.193 175.800 -0.178 0.000 1.112 108 F CA -0.521 57.372 58.000 -0.178 0.000 1.096 108 F CB 1.245 39.982 39.000 -0.438 0.000 1.129 108 F HN 0.412 nan 8.300 nan 0.000 0.486 109 D N 2.615 123.078 120.400 0.105 0.000 2.456 109 D HA 0.086 4.726 4.640 -0.000 0.000 0.219 109 D C 0.605 176.921 176.300 0.026 0.000 1.126 109 D CA -0.099 53.960 54.000 0.099 0.000 0.890 109 D CB 0.089 40.995 40.800 0.176 0.000 1.025 109 D HN 0.437 nan 8.370 nan 0.000 0.511 110 H N 2.830 121.940 119.070 0.067 0.000 2.547 110 H HA 0.190 4.746 4.556 -0.000 0.000 0.274 110 H C 1.741 177.052 175.328 -0.029 0.000 1.024 110 H CA 0.633 56.695 56.048 0.024 0.000 1.155 110 H CB 0.378 30.147 29.762 0.012 0.000 1.344 110 H HN 0.724 nan 8.280 nan 0.000 0.598 111 G N 1.542 110.357 108.800 0.024 0.000 3.909 111 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.218 111 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.218 111 G C 1.044 175.904 174.900 -0.067 0.000 1.404 111 G CA 0.428 45.518 45.100 -0.017 0.000 0.905 111 G HN 0.542 nan 8.290 nan 0.000 0.589 112 D N 1.031 121.408 120.400 -0.039 0.000 2.398 112 D HA 0.313 4.952 4.640 -0.000 0.000 0.210 112 D C 0.763 177.026 176.300 -0.062 0.000 1.094 112 D CA 0.549 54.518 54.000 -0.051 0.000 0.839 112 D CB 0.715 41.499 40.800 -0.028 0.000 0.963 112 D HN 0.563 nan 8.370 nan 0.000 0.506 113 K N -0.761 119.598 120.400 -0.068 0.000 2.578 113 K HA 0.377 4.697 4.320 -0.000 0.000 0.287 113 K C -1.905 174.665 176.600 -0.049 0.000 1.010 113 K CA -0.741 55.542 56.287 -0.007 0.000 0.889 113 K CB 2.016 34.572 32.500 0.093 0.000 1.514 113 K HN -0.192 nan 8.250 nan 0.000 0.424 114 Y N 1.388 121.832 120.300 0.241 0.000 2.326 114 Y HA 0.246 4.796 4.550 -0.000 0.000 0.329 114 Y C -0.351 175.636 175.900 0.145 0.000 0.973 114 Y CA -0.597 57.602 58.100 0.165 0.000 1.162 114 Y CB 2.051 40.612 38.460 0.170 0.000 1.147 114 Y HN 0.373 nan 8.280 nan 0.000 0.456 115 Q N 3.262 123.221 119.800 0.266 0.000 2.303 115 Q HA 0.614 4.954 4.340 -0.000 0.000 0.257 115 Q C -1.576 174.578 176.000 0.255 0.000 0.941 115 Q CA -0.572 55.381 55.803 0.250 0.000 0.931 115 Q CB 1.058 29.965 28.738 0.281 0.000 1.215 115 Q HN 0.553 nan 8.270 nan 0.000 0.437 116 V N 4.926 124.930 119.914 0.149 0.000 2.398 116 V HA 0.403 4.523 4.120 -0.000 0.000 0.286 116 V C -0.451 175.725 176.094 0.136 0.000 1.026 116 V CA -0.636 61.747 62.300 0.138 0.000 0.868 116 V CB 1.659 33.551 31.823 0.116 0.000 0.982 116 V HN 0.582 nan 8.190 nan 0.000 0.443 117 V N 5.847 125.853 119.914 0.152 0.000 2.487 117 V HA 0.497 4.617 4.120 -0.000 0.000 0.298 117 V C -0.296 175.840 176.094 0.071 0.000 1.028 117 V CA -0.585 61.789 62.300 0.124 0.000 0.860 117 V CB 2.012 33.951 31.823 0.194 0.000 0.991 117 V HN 0.593 nan 8.190 nan 0.000 0.427 118 I N 4.648 125.233 120.570 0.025 0.000 2.307 118 I HA 0.399 4.569 4.170 -0.000 0.000 0.289 118 I C 0.865 176.969 176.117 -0.022 0.000 1.021 118 I CA 0.246 61.523 61.300 -0.038 0.000 1.224 118 I CB -0.078 37.788 38.000 -0.223 0.000 1.376 118 I HN 0.933 nan 8.210 nan 0.000 0.470 119 N N 4.713 123.420 118.700 0.011 0.000 2.065 119 N HA -0.297 4.443 4.740 -0.000 0.000 0.169 119 N C 0.477 176.011 175.510 0.041 0.000 0.608 119 N CA 1.882 54.953 53.050 0.035 0.000 1.363 119 N CB -0.485 38.035 38.487 0.054 0.000 1.390 119 N HN 0.722 nan 8.380 nan 0.000 0.417 120 E N 0.969 121.195 120.200 0.043 0.000 2.526 120 E HA 0.149 4.499 4.350 -0.000 0.000 0.208 120 E C -0.334 176.293 176.600 0.044 0.000 0.997 120 E CA -0.029 56.402 56.400 0.051 0.000 0.961 120 E CB 0.660 30.388 29.700 0.047 0.000 1.030 120 E HN 0.197 nan 8.360 nan 0.000 0.483 121 K N 2.083 122.500 120.400 0.029 0.000 2.253 121 K HA 0.178 4.498 4.320 -0.000 0.000 0.277 121 K C -0.663 175.953 176.600 0.027 0.000 1.053 121 K CA -0.119 56.179 56.287 0.019 0.000 0.892 121 K CB 1.002 33.501 32.500 -0.001 0.000 1.102 121 K HN -0.201 nan 8.250 nan 0.000 0.469 122 T N 3.153 117.728 114.554 0.035 0.000 2.853 122 T HA 0.015 4.365 4.350 -0.000 0.000 0.298 122 T C 1.299 176.008 174.700 0.014 0.000 0.978 122 T CA -0.329 61.797 62.100 0.043 0.000 1.152 122 T CB 0.813 69.701 68.868 0.034 0.000 0.914 122 T HN 0.551 nan 8.240 nan 0.000 0.539 123 V N 2.616 122.535 119.914 0.008 0.000 3.263 123 V HA 0.572 4.692 4.120 -0.000 0.000 0.248 123 V C 0.533 176.578 176.094 -0.081 0.000 1.145 123 V CA 0.287 62.578 62.300 -0.015 0.000 1.107 123 V CB -0.166 31.675 31.823 0.030 0.000 0.797 123 V HN 0.779 nan 8.190 nan 0.000 0.467 124 I N -0.075 120.418 120.570 -0.128 0.000 2.800 124 I HA 0.372 4.542 4.170 -0.000 0.000 0.294 124 I C -1.926 174.127 176.117 -0.106 0.000 1.538 124 I CA -0.450 60.731 61.300 -0.198 0.000 1.010 124 I CB 2.209 39.896 38.000 -0.522 0.000 1.381 124 I HN 0.010 nan 8.210 nan 0.000 0.462 125 Q N 5.618 125.391 119.800 -0.044 0.000 2.431 125 Q HA 0.166 4.506 4.340 -0.000 0.000 0.249 125 Q C -0.325 175.715 176.000 0.067 0.000 1.025 125 Q CA -0.319 55.510 55.803 0.044 0.000 0.835 125 Q CB 1.453 30.209 28.738 0.031 0.000 1.207 125 Q HN 0.684 nan 8.270 nan 0.000 0.490 126 Y N 3.403 123.686 120.300 -0.029 0.000 2.194 126 Y HA -0.239 4.311 4.550 -0.000 0.000 0.239 126 Y C 0.247 176.168 175.900 0.036 0.000 1.040 126 Y CA 1.773 59.873 58.100 -0.001 0.000 1.036 126 Y CB 0.299 38.834 38.460 0.124 0.000 0.992 126 Y HN 0.618 nan 8.280 nan 0.000 0.486 127 T N 1.353 115.826 114.554 -0.135 0.000 2.236 127 T HA -0.065 4.284 4.350 -0.000 0.000 0.571 127 T C -1.000 173.461 174.700 -0.400 0.000 0.875 127 T CA -0.393 61.558 62.100 -0.248 0.000 3.009 127 T CB -1.003 67.705 68.868 -0.266 0.000 1.883 127 T HN 0.320 nan 8.240 nan 0.000 0.558 128 K N 2.836 123.187 120.400 -0.083 0.000 2.453 128 K HA 0.056 4.376 4.320 -0.000 0.000 0.280 128 K C 1.438 178.048 176.600 0.015 0.000 1.045 128 K CA 0.263 56.592 56.287 0.070 0.000 1.059 128 K CB 0.545 33.060 32.500 0.024 0.000 0.901 128 K HN 0.599 nan 8.250 nan 0.000 0.475 129 Q N 1.699 121.562 119.800 0.106 0.000 2.354 129 Q HA 0.115 4.455 4.340 -0.000 0.000 0.203 129 Q C 0.264 176.337 176.000 0.120 0.000 0.933 129 Q CA 0.659 56.513 55.803 0.085 0.000 0.901 129 Q CB 0.342 29.162 28.738 0.138 0.000 1.007 129 Q HN 0.547 nan 8.270 nan 0.000 0.495 130 I N -0.425 120.252 120.570 0.178 0.000 2.769 130 I HA 0.278 4.448 4.170 -0.000 0.000 0.298 130 I C -0.590 175.616 176.117 0.149 0.000 1.128 130 I CA -0.665 60.726 61.300 0.152 0.000 1.031 130 I CB 2.544 40.651 38.000 0.180 0.000 1.235 130 I HN -0.179 nan 8.210 nan 0.000 0.423 131 S N 1.702 117.462 115.700 0.099 0.000 2.689 131 S HA 0.987 5.457 4.470 -0.000 0.000 0.306 131 S C -0.134 174.516 174.600 0.084 0.000 1.104 131 S CA -0.402 57.843 58.200 0.075 0.000 0.973 131 S CB 2.165 65.387 63.200 0.037 0.000 1.121 131 S HN 1.128 nan 8.310 nan 0.000 0.523 132 G N 0.723 109.567 108.800 0.073 0.000 2.340 132 G HA2 0.243 4.203 3.960 -0.000 0.000 0.527 132 G HA3 0.243 4.203 3.960 -0.000 0.000 0.527 132 G C -0.622 174.332 174.900 0.091 0.000 1.381 132 G CA -0.470 44.674 45.100 0.073 0.000 1.001 132 G HN 0.956 nan 8.290 nan 0.000 0.626 133 T N -1.237 113.361 114.554 0.074 0.000 2.909 133 T HA 0.622 4.972 4.350 -0.000 0.000 0.289 133 T C 0.441 175.188 174.700 0.077 0.000 1.005 133 T CA 0.133 62.280 62.100 0.077 0.000 1.084 133 T CB 1.528 70.429 68.868 0.055 0.000 0.975 133 T HN 0.783 nan 8.240 nan 0.000 0.509 134 T N 2.562 117.166 114.554 0.084 0.000 2.780 134 T HA 0.366 4.716 4.350 -0.000 0.000 0.294 134 T C 1.293 176.001 174.700 0.013 0.000 0.949 134 T CA -0.496 61.635 62.100 0.053 0.000 1.074 134 T CB 0.913 69.815 68.868 0.057 0.000 0.910 134 T HN 0.851 nan 8.240 nan 0.000 0.501 135 S N 1.073 116.767 115.700 -0.010 0.000 2.559 135 S HA 0.310 4.780 4.470 -0.000 0.000 0.226 135 S C 0.635 175.198 174.600 -0.061 0.000 1.030 135 S CA -0.401 57.784 58.200 -0.026 0.000 0.956 135 S CB 0.262 63.454 63.200 -0.013 0.000 0.900 135 S HN 0.730 nan 8.310 nan 0.000 0.510 136 S N 0.489 116.145 115.700 -0.073 0.000 2.565 136 S HA 0.780 5.250 4.470 -0.000 0.000 0.269 136 S C -1.485 173.065 174.600 -0.083 0.000 1.153 136 S CA -1.026 57.115 58.200 -0.098 0.000 0.835 136 S CB 1.196 64.347 63.200 -0.080 0.000 1.122 136 S HN 0.275 nan 8.310 nan 0.000 0.462 137 L N 1.675 122.855 121.223 -0.072 0.000 2.388 137 L HA 0.855 5.195 4.340 -0.000 0.000 0.264 137 L C -0.462 176.432 176.870 0.041 0.000 0.998 137 L CA -0.740 54.107 54.840 0.012 0.000 0.817 137 L CB 2.561 44.672 42.059 0.087 0.000 1.338 137 L HN 1.006 nan 8.230 nan 0.000 0.414 138 S N 0.209 115.953 115.700 0.074 0.000 2.570 138 S HA 0.653 5.123 4.470 -0.000 0.000 0.286 138 S C -1.491 173.213 174.600 0.174 0.000 1.099 138 S CA -0.704 57.559 58.200 0.105 0.000 0.913 138 S CB 2.161 65.403 63.200 0.071 0.000 1.085 138 S HN 0.511 nan 8.310 nan 0.000 0.480 139 Y N 2.103 122.420 120.300 0.028 0.000 2.447 139 Y HA 0.506 5.056 4.550 0.000 0.000 0.325 139 Y C -1.102 174.815 175.900 0.029 0.000 0.976 139 Y CA -1.591 56.515 58.100 0.010 0.000 1.280 139 Y CB 0.429 38.907 38.460 0.030 0.000 1.104 139 Y HN 0.903 nan 8.280 nan 0.000 0.486 140 N N 3.421 122.140 118.700 0.031 0.000 2.417 140 N HA 0.688 5.428 4.740 -0.000 0.000 0.300 140 N C -1.022 174.393 175.510 -0.158 0.000 1.102 140 N CA -0.596 52.400 53.050 -0.091 0.000 0.886 140 N CB 1.586 40.106 38.487 0.055 0.000 1.203 140 N HN 0.448 nan 8.380 nan 0.000 0.496 141 S N -0.282 115.295 115.700 -0.204 0.000 2.661 141 S HA 0.445 4.915 4.470 -0.000 0.000 0.285 141 S C -0.812 173.735 174.600 -0.089 0.000 1.138 141 S CA -0.670 57.437 58.200 -0.156 0.000 0.855 141 S CB 2.087 65.140 63.200 -0.245 0.000 1.136 141 S HN 0.355 nan 8.310 nan 0.000 0.484 142 T N 2.099 116.614 114.554 -0.065 0.000 2.767 142 T HA 0.313 4.663 4.350 -0.000 0.000 0.284 142 T C -0.263 174.407 174.700 -0.050 0.000 0.973 142 T CA -0.348 61.725 62.100 -0.046 0.000 0.996 142 T CB 0.930 69.777 68.868 -0.035 0.000 0.927 142 T HN 0.569 nan 8.240 nan 0.000 0.456 143 E N 2.093 122.267 120.200 -0.044 0.000 3.025 143 E HA 0.128 4.478 4.350 -0.000 0.000 0.248 143 E C 1.414 177.994 176.600 -0.034 0.000 0.938 143 E CA 1.543 57.919 56.400 -0.040 0.000 0.958 143 E CB -0.574 29.108 29.700 -0.030 0.000 0.898 143 E HN 0.919 nan 8.360 nan 0.000 0.537 144 G N 3.330 112.110 108.800 -0.034 0.000 2.196 144 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.268 144 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.268 144 G C 0.730 175.613 174.900 -0.028 0.000 0.975 144 G CA 1.102 46.186 45.100 -0.026 0.000 0.648 144 G HN 0.952 nan 8.290 nan 0.000 0.538 145 T N -2.605 111.927 114.554 -0.036 0.000 3.296 145 T HA 0.618 4.968 4.350 -0.000 0.000 0.285 145 T C 0.581 175.246 174.700 -0.058 0.000 1.014 145 T CA 0.883 62.958 62.100 -0.042 0.000 0.920 145 T CB 0.781 69.626 68.868 -0.039 0.000 1.143 145 T HN 0.822 nan 8.240 nan 0.000 0.522 146 S N 1.416 117.086 115.700 -0.049 0.000 2.564 146 S HA 0.363 4.833 4.470 -0.000 0.000 0.278 146 S C 1.378 175.913 174.600 -0.107 0.000 1.333 146 S CA -0.802 57.362 58.200 -0.060 0.000 1.048 146 S CB -0.007 63.213 63.200 0.034 0.000 0.900 146 S HN 0.571 nan 8.310 nan 0.000 0.505 147 I N 0.973 121.382 120.570 -0.269 0.000 3.684 147 I HA 0.368 4.538 4.170 -0.000 0.000 0.304 147 I C -0.681 175.312 176.117 -0.208 0.000 1.278 147 I CA -0.050 61.039 61.300 -0.351 0.000 1.272 147 I CB -0.109 37.526 38.000 -0.608 0.000 1.029 147 I HN 0.236 nan 8.210 nan 0.000 0.458 148 F N 1.309 121.166 119.950 -0.155 0.000 2.618 148 F HA 0.521 5.048 4.527 0.000 0.000 0.332 148 F C 0.891 176.679 175.800 -0.020 0.000 1.061 148 F CA -2.193 55.719 58.000 -0.147 0.000 0.974 148 F CB 1.304 40.154 39.000 -0.250 0.000 1.310 148 F HN -0.076 nan 8.300 nan 0.000 0.491 149 S N -1.132 114.673 115.700 0.175 0.000 2.576 149 S HA 0.083 4.553 4.470 -0.000 0.000 0.272 149 S C 1.224 175.960 174.600 0.226 0.000 1.352 149 S CA 0.117 58.394 58.200 0.127 0.000 1.021 149 S CB 0.528 63.760 63.200 0.054 0.000 0.887 149 S HN 0.802 nan 8.310 nan 0.000 0.542 150 T N -1.338 113.322 114.554 0.176 0.000 2.849 150 T HA -0.043 4.307 4.350 -0.000 0.000 0.270 150 T C 0.542 175.412 174.700 0.283 0.000 1.066 150 T CA 0.807 63.026 62.100 0.199 0.000 1.130 150 T CB -0.533 68.392 68.868 0.095 0.000 0.864 150 T HN 0.452 nan 8.240 nan 0.000 0.481 151 V N 1.592 121.628 119.914 0.205 0.000 2.448 151 V HA 0.584 4.704 4.120 -0.000 0.000 0.295 151 V C -0.406 175.757 176.094 0.115 0.000 1.025 151 V CA -1.007 61.403 62.300 0.183 0.000 0.859 151 V CB 1.910 33.797 31.823 0.106 0.000 0.988 151 V HN 0.200 nan 8.190 nan 0.000 0.431 152 V N 4.298 124.264 119.914 0.087 0.000 2.459 152 V HA 0.407 4.527 4.120 -0.000 0.000 0.295 152 V C 0.071 176.213 176.094 0.080 0.000 1.029 152 V CA -0.659 61.619 62.300 -0.037 0.000 0.874 152 V CB 1.917 33.554 31.823 -0.311 0.000 0.985 152 V HN 0.876 nan 8.190 nan 0.000 0.438 153 E N 2.899 123.159 120.200 0.101 0.000 2.283 153 E HA 0.654 5.004 4.350 -0.000 0.000 0.278 153 E C -0.387 176.337 176.600 0.206 0.000 1.027 153 E CA -0.312 56.173 56.400 0.141 0.000 0.843 153 E CB 1.918 31.673 29.700 0.093 0.000 1.062 153 E HN 0.775 nan 8.360 nan 0.000 0.401 154 A N 2.791 125.707 122.820 0.160 0.000 2.371 154 A HA 0.559 4.879 4.320 -0.000 0.000 0.311 154 A C -0.911 176.710 177.584 0.061 0.000 1.068 154 A CA -0.617 51.441 52.037 0.035 0.000 0.744 154 A CB 1.330 20.295 19.000 -0.058 0.000 1.239 154 A HN 0.359 nan 8.150 nan 0.000 0.435 155 V N 2.304 122.192 119.914 -0.044 0.000 2.531 155 V HA 0.663 4.783 4.120 -0.000 0.000 0.301 155 V C 0.179 176.097 176.094 -0.294 0.000 1.034 155 V CA -0.192 62.017 62.300 -0.152 0.000 0.865 155 V CB 1.925 33.687 31.823 -0.102 0.000 0.995 155 V HN 1.103 nan 8.190 nan 0.000 0.424 156 T N 1.410 115.793 114.554 -0.286 0.000 2.855 156 T HA 0.731 5.081 4.350 -0.000 0.000 0.281 156 T C -1.142 173.343 174.700 -0.359 0.000 1.007 156 T CA -0.574 61.393 62.100 -0.222 0.000 1.009 156 T CB 1.326 70.181 68.868 -0.022 0.000 0.983 156 T HN 0.356 nan 8.240 nan 0.000 0.455 157 Y N 1.864 122.154 120.300 -0.017 0.000 2.447 157 Y HA 0.511 5.061 4.550 -0.000 0.000 0.325 157 Y C 0.915 176.823 175.900 0.014 0.000 0.976 157 Y CA -0.782 57.318 58.100 0.000 0.000 1.280 157 Y CB 1.455 39.913 38.460 -0.003 0.000 1.104 157 Y HN 1.003 nan 8.280 nan 0.000 0.486 158 T N -1.553 113.079 114.554 0.129 0.000 2.932 158 T HA 0.675 5.025 4.350 -0.000 0.000 0.289 158 T C 0.713 175.466 174.700 0.088 0.000 1.039 158 T CA -0.525 61.634 62.100 0.098 0.000 1.024 158 T CB 1.780 70.689 68.868 0.068 0.000 1.090 158 T HN 1.077 nan 8.240 nan 0.000 0.496 159 G N 0.581 109.427 108.800 0.076 0.000 2.171 159 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.238 159 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.238 159 G C 0.426 175.365 174.900 0.066 0.000 1.039 159 G CA 0.284 45.422 45.100 0.063 0.000 0.759 159 G HN 0.766 nan 8.290 nan 0.000 0.501 160 L N -0.413 120.856 121.223 0.077 0.000 2.022 160 L HA 0.377 4.717 4.340 -0.000 0.000 0.204 160 L C 2.368 179.274 176.870 0.059 0.000 1.076 160 L CA 1.328 56.211 54.840 0.072 0.000 0.749 160 L CB -0.913 41.199 42.059 0.088 0.000 0.903 160 L HN 0.498 nan 8.230 nan 0.000 0.439 161 A N 0.000 122.857 122.820 0.061 0.000 2.254 161 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 161 A CA 0.000 52.067 52.037 0.050 0.000 0.836 161 A CB 0.000 19.032 19.000 0.054 0.000 0.831 161 A HN 0.000 nan 8.150 nan 0.000 0.486