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 1lmh_1_A DATA FIRST_RESID 2 DATA SEQUENCE LTXKDIIRDG HPTLRQKAAE LELPLTKEEK ETLIAXREFL VNSQDEEIAK DATA SEQUENCE RYGLRSGVGL AAPQINISKR XIAVLIPDDG SGKSYDYXLV NPKIVSHSVQ DATA SEQUENCE EAYLPTGEGC LSVDDNVAGL VHRHNKITIK AKDIEGNDIQ LRLKGYPAIV DATA SEQUENCE FQHEIDHLNG VXFYDHIDKD HPLQPHTDAV EVH 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 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.980 176.870 0.184 0.000 1.165 2 L CA 0.000 54.870 54.840 0.050 0.000 0.813 2 L CB 0.000 42.055 42.059 -0.007 0.000 0.961 6 D N 1.238 121.604 120.400 -0.056 0.000 2.346 6 D HA 0.127 4.767 4.640 -0.000 0.000 0.206 6 D C 0.291 176.498 176.300 -0.156 0.000 1.001 6 D CA 0.294 54.230 54.000 -0.107 0.000 0.871 6 D CB 0.594 41.309 40.800 -0.141 0.000 0.943 6 D HN 0.177 nan 8.370 nan 0.000 0.518 7 I N 3.754 124.230 120.570 -0.156 0.000 2.363 7 I HA 0.113 4.283 4.170 -0.000 0.000 0.292 7 I C 0.988 177.043 176.117 -0.103 0.000 1.075 7 I CA -0.472 60.728 61.300 -0.168 0.000 1.333 7 I CB -0.220 37.695 38.000 -0.142 0.000 1.415 7 I HN -0.079 nan 8.210 nan 0.000 0.502 8 I N 5.699 126.183 120.570 -0.143 0.000 2.638 8 I HA 0.380 4.550 4.170 -0.000 0.000 0.286 8 I C 0.295 176.391 176.117 -0.034 0.000 1.088 8 I CA -0.540 60.692 61.300 -0.114 0.000 1.397 8 I CB 0.531 38.322 38.000 -0.348 0.000 1.414 8 I HN 0.371 nan 8.210 nan 0.000 0.566 9 R N 2.410 122.938 120.500 0.047 0.000 2.758 9 R HA 0.306 4.646 4.340 -0.000 0.000 0.265 9 R C -0.849 175.518 176.300 0.113 0.000 1.016 9 R CA -1.190 54.957 56.100 0.078 0.000 1.040 9 R CB 0.362 30.707 30.300 0.076 0.000 1.152 9 R HN 0.698 nan 8.270 nan 0.000 0.503 10 D N 0.124 120.598 120.400 0.125 0.000 2.662 10 D HA 0.072 4.712 4.640 -0.000 0.000 0.233 10 D C 1.098 177.463 176.300 0.107 0.000 1.129 10 D CA 2.394 56.478 54.000 0.140 0.000 0.851 10 D CB 0.215 41.109 40.800 0.157 0.000 1.152 10 D HN 0.695 nan 8.370 nan 0.000 0.507 11 G N 3.307 112.172 108.800 0.109 0.000 2.428 11 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.199 11 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.199 11 G C 0.272 175.217 174.900 0.074 0.000 1.005 11 G CA -0.041 45.102 45.100 0.071 0.000 0.671 11 G HN 0.760 nan 8.290 nan 0.000 0.485 12 H N 3.843 122.926 119.070 0.021 0.000 2.848 12 H HA 0.277 4.833 4.556 -0.000 0.000 0.317 12 H C -0.589 174.744 175.328 0.009 0.000 1.046 12 H CA -0.547 55.507 56.048 0.010 0.000 1.470 12 H CB 1.803 31.568 29.762 0.005 0.000 1.483 12 H HN 0.173 nan 8.280 nan 0.000 0.548 13 P HA -0.148 nan 4.420 nan 0.000 0.217 13 P C 1.230 178.632 177.300 0.171 0.000 1.148 13 P CA 1.257 64.411 63.100 0.091 0.000 0.828 13 P CB 0.173 31.870 31.700 -0.006 0.000 0.783 14 T N 0.632 115.395 114.554 0.348 0.000 2.881 14 T HA -0.056 4.294 4.350 -0.000 0.000 0.270 14 T C 1.839 176.578 174.700 0.064 0.000 1.068 14 T CA 0.843 63.033 62.100 0.150 0.000 1.131 14 T CB -0.629 68.268 68.868 0.048 0.000 0.871 14 T HN 0.131 nan 8.240 nan 0.000 0.479 15 L N 0.125 121.396 121.223 0.080 0.000 2.376 15 L HA 0.063 4.402 4.340 -0.000 0.000 0.219 15 L C 2.286 179.187 176.870 0.051 0.000 1.133 15 L CA 0.702 55.574 54.840 0.054 0.000 0.816 15 L CB -0.146 41.956 42.059 0.073 0.000 0.933 15 L HN 0.004 nan 8.230 nan 0.000 0.449 16 R N -0.485 120.042 120.500 0.047 0.000 2.432 16 R HA 0.233 4.572 4.340 -0.000 0.000 0.260 16 R C 0.211 176.519 176.300 0.013 0.000 0.935 16 R CA 0.054 56.165 56.100 0.018 0.000 1.080 16 R CB 0.247 30.556 30.300 0.016 0.000 1.155 16 R HN 0.441 nan 8.270 nan 0.000 0.531 17 Q N 0.484 120.297 119.800 0.023 0.000 2.185 17 Q HA 0.285 4.625 4.340 -0.000 0.000 0.225 17 Q C -0.283 175.724 176.000 0.012 0.000 0.983 17 Q CA -0.458 55.355 55.803 0.017 0.000 0.950 17 Q CB 1.509 30.261 28.738 0.023 0.000 1.176 17 Q HN -0.199 nan 8.270 nan 0.000 0.510 18 K N 0.705 121.111 120.400 0.010 0.000 2.264 18 K HA 0.425 4.745 4.320 -0.000 0.000 0.277 18 K C -0.900 175.707 176.600 0.012 0.000 1.067 18 K CA -0.304 55.989 56.287 0.010 0.000 0.900 18 K CB 0.806 33.311 32.500 0.007 0.000 1.124 18 K HN 0.673 nan 8.250 nan 0.000 0.469 19 A N 3.202 126.030 122.820 0.014 0.000 2.520 19 A HA 0.330 4.649 4.320 -0.000 0.000 0.235 19 A C 0.010 177.601 177.584 0.012 0.000 1.065 19 A CA 0.119 52.163 52.037 0.012 0.000 0.764 19 A CB 0.205 19.214 19.000 0.014 0.000 1.002 19 A HN 0.861 nan 8.150 nan 0.000 0.502 20 A N 2.049 124.875 122.820 0.010 0.000 2.327 20 A HA 0.504 4.824 4.320 -0.000 0.000 0.283 20 A C 0.424 178.016 177.584 0.012 0.000 1.127 20 A CA -0.520 51.523 52.037 0.010 0.000 0.810 20 A CB 0.151 19.156 19.000 0.008 0.000 1.066 20 A HN 0.837 nan 8.150 nan 0.000 0.492 21 E N 1.000 121.208 120.200 0.013 0.000 2.413 21 E HA 0.071 4.421 4.350 -0.000 0.000 0.263 21 E C -0.394 176.214 176.600 0.014 0.000 1.015 21 E CA 0.082 56.492 56.400 0.015 0.000 0.916 21 E CB 0.513 30.222 29.700 0.015 0.000 0.947 21 E HN 0.394 nan 8.360 nan 0.000 0.440 22 L N 2.502 123.735 121.223 0.016 0.000 2.350 22 L HA 0.195 4.534 4.340 -0.000 0.000 0.275 22 L C 0.468 177.346 176.870 0.015 0.000 1.099 22 L CA -0.291 54.559 54.840 0.015 0.000 0.808 22 L CB 0.989 43.059 42.059 0.018 0.000 1.149 22 L HN 0.504 nan 8.230 nan 0.000 0.442 23 E N 2.538 122.745 120.200 0.012 0.000 2.249 23 E HA 0.394 4.744 4.350 -0.000 0.000 0.280 23 E C -1.117 175.491 176.600 0.013 0.000 1.016 23 E CA -0.451 55.956 56.400 0.012 0.000 0.830 23 E CB 0.881 30.587 29.700 0.009 0.000 1.081 23 E HN 0.234 nan 8.360 nan 0.000 0.395 24 L N 5.757 126.988 121.223 0.013 0.000 2.322 24 L HA 0.518 4.857 4.340 -0.000 0.000 0.279 24 L C -1.737 175.141 176.870 0.012 0.000 1.036 24 L CA -1.779 53.069 54.840 0.014 0.000 0.807 24 L CB 0.744 42.813 42.059 0.017 0.000 1.226 24 L HN 0.679 nan 8.230 nan 0.000 0.433 25 P HA 0.280 nan 4.420 nan 0.000 0.274 25 P C -0.499 176.808 177.300 0.013 0.000 1.237 25 P CA -0.615 62.493 63.100 0.013 0.000 0.793 25 P CB 1.096 32.803 31.700 0.012 0.000 0.977 26 L N 0.997 122.229 121.223 0.014 0.000 2.452 26 L HA 0.169 4.509 4.340 -0.000 0.000 0.267 26 L C 1.617 178.493 176.870 0.010 0.000 1.188 26 L CA -0.382 54.465 54.840 0.013 0.000 0.821 26 L CB 0.061 42.129 42.059 0.015 0.000 1.102 26 L HN 0.563 nan 8.230 nan 0.000 0.470 27 T N -1.555 113.003 114.554 0.008 0.000 2.788 27 T HA 0.093 4.443 4.350 -0.000 0.000 0.287 27 T C 0.883 175.586 174.700 0.006 0.000 1.007 27 T CA -0.642 61.462 62.100 0.006 0.000 1.005 27 T CB 1.210 70.081 68.868 0.004 0.000 1.012 27 T HN 0.598 nan 8.240 nan 0.000 0.530 28 K N 0.401 120.804 120.400 0.004 0.000 2.063 28 K HA -0.180 4.140 4.320 -0.000 0.000 0.208 28 K C 2.268 178.869 176.600 0.003 0.000 1.048 28 K CA 2.085 58.375 56.287 0.004 0.000 0.928 28 K CB -0.447 32.054 32.500 0.003 0.000 0.713 28 K HN 0.843 nan 8.250 nan 0.000 0.442 29 E N 0.324 120.524 120.200 0.001 0.000 2.077 29 E HA -0.236 4.114 4.350 -0.000 0.000 0.193 29 E C 1.634 178.233 176.600 -0.002 0.000 0.989 29 E CA 1.531 57.930 56.400 -0.002 0.000 0.800 29 E CB -0.025 29.674 29.700 -0.003 0.000 0.746 29 E HN 0.475 nan 8.360 nan 0.000 0.452 30 E N 0.355 120.556 120.200 0.000 0.000 2.110 30 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 30 E C 2.137 178.740 176.600 0.005 0.000 0.988 30 E CA 1.038 57.439 56.400 0.001 0.000 0.804 30 E CB 0.048 29.751 29.700 0.004 0.000 0.745 30 E HN 0.209 nan 8.360 nan 0.000 0.458 31 K N 0.911 121.316 120.400 0.007 0.000 2.057 31 K HA -0.144 4.176 4.320 -0.000 0.000 0.206 31 K C 2.058 178.663 176.600 0.008 0.000 1.050 31 K CA 1.200 57.493 56.287 0.010 0.000 0.935 31 K CB -0.049 32.458 32.500 0.011 0.000 0.715 31 K HN 0.146 nan 8.250 nan 0.000 0.439 32 E N 0.160 120.362 120.200 0.004 0.000 2.153 32 E HA -0.142 4.208 4.350 -0.000 0.000 0.194 32 E C 1.943 178.543 176.600 -0.001 0.000 0.988 32 E CA 1.311 57.712 56.400 0.002 0.000 0.811 32 E CB -0.098 29.601 29.700 -0.001 0.000 0.746 32 E HN 0.256 nan 8.360 nan 0.000 0.466 33 T N 1.589 116.140 114.554 -0.005 0.000 2.737 33 T HA -0.127 4.223 4.350 -0.000 0.000 0.265 33 T C 1.805 176.501 174.700 -0.007 0.000 1.038 33 T CA 0.738 62.831 62.100 -0.012 0.000 1.144 33 T CB -0.217 68.640 68.868 -0.018 0.000 0.866 33 T HN 0.023 nan 8.240 nan 0.000 0.434 34 L N 1.013 122.238 121.223 0.003 0.000 2.083 34 L HA 0.078 4.418 4.340 -0.000 0.000 0.209 34 L C 2.096 178.979 176.870 0.021 0.000 1.083 34 L CA 1.449 56.297 54.840 0.013 0.000 0.752 34 L CB -0.652 41.421 42.059 0.023 0.000 0.899 34 L HN 0.292 nan 8.230 nan 0.000 0.433 35 I N -0.573 120.008 120.570 0.018 0.000 2.315 35 I HA -0.171 3.999 4.170 -0.000 0.000 0.248 35 I C 1.685 177.817 176.117 0.025 0.000 1.117 35 I CA 0.508 61.821 61.300 0.021 0.000 1.404 35 I CB -0.607 37.402 38.000 0.014 0.000 1.071 35 I HN 0.297 nan 8.210 nan 0.000 0.419 39 E N 0.750 120.990 120.200 0.067 0.000 2.118 39 E HA -0.149 4.201 4.350 -0.000 0.000 0.195 39 E C 1.321 177.956 176.600 0.059 0.000 0.992 39 E CA 1.870 58.298 56.400 0.047 0.000 0.804 39 E CB -0.323 29.399 29.700 0.037 0.000 0.741 39 E HN 0.391 nan 8.360 nan 0.000 0.458 40 F N 0.429 120.362 119.950 -0.028 0.000 2.134 40 F HA -0.125 4.402 4.527 0.000 0.000 0.299 40 F C 1.773 177.563 175.800 -0.016 0.000 1.097 40 F CA 1.425 59.408 58.000 -0.030 0.000 1.264 40 F CB -0.209 38.770 39.000 -0.034 0.000 1.001 40 F HN 0.033 nan 8.300 nan 0.000 0.479 41 L N -0.625 120.629 121.223 0.051 0.000 2.046 41 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 41 L C 2.393 179.197 176.870 -0.109 0.000 1.077 41 L CA 1.058 55.871 54.840 -0.045 0.000 0.747 41 L CB -0.962 41.131 42.059 0.057 0.000 0.896 41 L HN 0.045 nan 8.230 nan 0.000 0.432 42 V N 0.223 120.101 119.914 -0.061 0.000 2.255 42 V HA -0.305 3.815 4.120 -0.000 0.000 0.247 42 V C 2.267 178.306 176.094 -0.092 0.000 1.051 42 V CA 2.051 64.319 62.300 -0.054 0.000 1.018 42 V CB -0.716 31.092 31.823 -0.026 0.000 0.641 42 V HN 0.501 nan 8.190 nan 0.000 0.445 43 N N 0.752 119.373 118.700 -0.131 0.000 2.166 43 N HA -0.144 4.596 4.740 -0.000 0.000 0.186 43 N C 2.140 177.533 175.510 -0.195 0.000 1.019 43 N CA 1.873 54.840 53.050 -0.139 0.000 0.856 43 N CB -0.511 37.888 38.487 -0.146 0.000 0.993 43 N HN 0.667 nan 8.380 nan 0.000 0.426 44 S N 0.346 115.833 115.700 -0.356 0.000 2.419 44 S HA -0.098 4.371 4.470 -0.000 0.000 0.233 44 S C 1.626 176.129 174.600 -0.162 0.000 1.016 44 S CA 0.847 58.847 58.200 -0.334 0.000 0.974 44 S CB -0.194 62.711 63.200 -0.491 0.000 0.786 44 S HN 0.341 nan 8.310 nan 0.000 0.492 45 Q N 0.624 120.351 119.800 -0.122 0.000 2.360 45 Q HA 0.196 4.536 4.340 -0.000 0.000 0.202 45 Q C -0.226 175.746 176.000 -0.047 0.000 0.915 45 Q CA 0.079 55.843 55.803 -0.065 0.000 0.943 45 Q CB 0.209 28.921 28.738 -0.043 0.000 1.064 45 Q HN 0.553 nan 8.270 nan 0.000 0.511 46 D N 0.995 121.364 120.400 -0.051 0.000 2.359 46 D HA -0.017 4.622 4.640 -0.000 0.000 0.230 46 D C 0.445 176.728 176.300 -0.028 0.000 1.118 46 D CA 0.073 54.055 54.000 -0.031 0.000 0.844 46 D CB 1.227 42.014 40.800 -0.021 0.000 1.059 46 D HN 0.140 nan 8.370 nan 0.000 0.493 47 E N 3.194 123.379 120.200 -0.024 0.000 2.086 47 E HA -0.275 4.074 4.350 -0.000 0.000 0.200 47 E C 1.368 177.953 176.600 -0.025 0.000 1.012 47 E CA 1.454 57.839 56.400 -0.024 0.000 0.812 47 E CB 0.215 29.903 29.700 -0.021 0.000 0.743 47 E HN 0.676 nan 8.360 nan 0.000 0.453 48 E N 0.111 120.297 120.200 -0.022 0.000 2.031 48 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 48 E C 2.233 178.814 176.600 -0.032 0.000 0.994 48 E CA 1.488 57.871 56.400 -0.029 0.000 0.800 48 E CB -0.142 29.545 29.700 -0.023 0.000 0.752 48 E HN 0.368 nan 8.360 nan 0.000 0.447 49 I N 0.994 121.565 120.570 0.002 0.000 2.226 49 I HA -0.249 3.921 4.170 -0.000 0.000 0.245 49 I C 2.631 178.793 176.117 0.075 0.000 1.100 49 I CA 0.985 62.323 61.300 0.064 0.000 1.374 49 I CB -0.392 37.669 38.000 0.102 0.000 1.057 49 I HN 0.192 nan 8.210 nan 0.000 0.413 50 A N 0.687 123.517 122.820 0.016 0.000 1.933 50 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 50 A C 2.312 179.896 177.584 -0.001 0.000 1.175 50 A CA 1.500 53.537 52.037 -0.000 0.000 0.628 50 A CB -0.317 18.659 19.000 -0.040 0.000 0.814 50 A HN 0.195 nan 8.150 nan 0.000 0.444 51 K N -0.409 119.973 120.400 -0.029 0.000 2.025 51 K HA -0.109 4.211 4.320 -0.000 0.000 0.207 51 K C 2.154 178.700 176.600 -0.090 0.000 1.049 51 K CA 1.527 57.786 56.287 -0.046 0.000 0.933 51 K CB -0.496 31.974 32.500 -0.050 0.000 0.714 51 K HN 0.582 nan 8.250 nan 0.000 0.438 52 R N -0.181 120.215 120.500 -0.172 0.000 2.105 52 R HA -0.150 4.190 4.340 -0.000 0.000 0.239 52 R C 0.975 176.988 176.300 -0.478 0.000 1.135 52 R CA 1.508 57.382 56.100 -0.375 0.000 0.967 52 R CB -0.004 29.952 30.300 -0.572 0.000 0.861 52 R HN 0.180 nan 8.270 nan 0.000 0.442 53 Y N -0.789 119.507 120.300 -0.007 0.000 2.555 53 Y HA 0.337 4.887 4.550 -0.000 0.000 0.259 53 Y C 0.887 176.794 175.900 0.012 0.000 1.179 53 Y CA -0.010 58.093 58.100 0.005 0.000 1.230 53 Y CB 0.889 39.353 38.460 0.007 0.000 1.146 53 Y HN 0.261 nan 8.280 nan 0.000 0.526 54 G N 1.558 110.408 108.800 0.084 0.000 2.366 54 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.299 54 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.299 54 G C -0.196 174.752 174.900 0.082 0.000 1.020 54 G CA 0.068 45.207 45.100 0.065 0.000 1.026 54 G HN 0.336 nan 8.290 nan 0.000 0.512 55 L N -0.762 120.499 121.223 0.062 0.000 2.334 55 L HA 0.512 4.852 4.340 -0.000 0.000 0.277 55 L C 1.121 177.991 176.870 0.001 0.000 1.075 55 L CA -0.973 53.883 54.840 0.026 0.000 0.804 55 L CB 1.316 43.315 42.059 -0.100 0.000 1.174 55 L HN 0.290 nan 8.230 nan 0.000 0.438 56 R N 1.869 122.390 120.500 0.035 0.000 2.221 56 R HA 0.209 4.549 4.340 -0.000 0.000 0.327 56 R C -0.075 176.220 176.300 -0.009 0.000 1.033 56 R CA -0.243 55.876 56.100 0.032 0.000 0.887 56 R CB 1.268 31.615 30.300 0.078 0.000 1.057 56 R HN 0.684 nan 8.270 nan 0.000 0.455 57 S N 2.311 117.995 115.700 -0.027 0.000 2.549 57 S HA 0.399 4.868 4.470 -0.000 0.000 0.286 57 S C -0.137 174.453 174.600 -0.016 0.000 1.314 57 S CA 0.478 58.651 58.200 -0.045 0.000 1.062 57 S CB 0.620 63.800 63.200 -0.033 0.000 0.865 57 S HN 0.822 nan 8.310 nan 0.000 0.498 58 G N 1.185 109.973 108.800 -0.020 0.000 2.646 58 G HA2 0.476 4.436 3.960 -0.000 0.000 0.291 58 G HA3 0.476 4.436 3.960 -0.000 0.000 0.291 58 G C -0.046 174.856 174.900 0.004 0.000 1.445 58 G CA -0.140 44.963 45.100 0.005 0.000 0.814 58 G HN 1.299 nan 8.290 nan 0.000 0.495 59 V N -2.395 117.515 119.914 -0.008 0.000 3.477 59 V HA 0.708 4.828 4.120 -0.000 0.000 0.297 59 V C 0.663 176.720 176.094 -0.061 0.000 1.433 59 V CA 0.685 62.978 62.300 -0.010 0.000 1.052 59 V CB 0.284 32.120 31.823 0.023 0.000 0.895 59 V HN 1.454 nan 8.190 nan 0.000 0.438 60 G N 0.223 108.987 108.800 -0.060 0.000 2.718 60 G HA2 0.694 4.654 3.960 -0.000 0.000 0.295 60 G HA3 0.694 4.654 3.960 -0.000 0.000 0.295 60 G C -2.243 172.657 174.900 0.001 0.000 1.421 60 G CA -0.713 44.339 45.100 -0.080 0.000 0.902 60 G HN 0.327 nan 8.290 nan 0.000 0.501 61 L N 0.554 121.776 121.223 -0.002 0.000 2.505 61 L HA 0.869 5.209 4.340 -0.000 0.000 0.259 61 L C -0.484 176.364 176.870 -0.037 0.000 0.952 61 L CA -0.494 54.338 54.840 -0.014 0.000 0.840 61 L CB 2.070 44.131 42.059 0.002 0.000 1.358 61 L HN 1.133 nan 8.230 nan 0.000 0.409 62 A N 2.832 125.595 122.820 -0.094 0.000 2.350 62 A HA 0.790 5.109 4.320 -0.000 0.000 0.324 62 A C 0.860 178.372 177.584 -0.120 0.000 1.118 62 A CA -0.028 51.965 52.037 -0.073 0.000 0.783 62 A CB 1.481 20.464 19.000 -0.028 0.000 1.236 62 A HN 1.304 nan 8.150 nan 0.000 0.457 63 A N 2.576 125.353 122.820 -0.073 0.000 1.927 63 A HA -0.071 4.249 4.320 -0.000 0.000 0.220 63 A C -0.433 177.084 177.584 -0.112 0.000 1.185 63 A CA 2.422 54.409 52.037 -0.082 0.000 0.639 63 A CB -1.655 17.318 19.000 -0.045 0.000 0.820 63 A HN 0.594 nan 8.150 nan 0.000 0.451 64 P HA -0.170 nan 4.420 nan 0.000 0.219 64 P C 1.276 178.462 177.300 -0.190 0.000 1.146 64 P CA 1.353 64.382 63.100 -0.118 0.000 0.808 64 P CB -0.122 31.537 31.700 -0.068 0.000 0.779 65 Q N -0.710 118.941 119.800 -0.248 0.000 2.364 65 Q HA -0.052 4.288 4.340 -0.000 0.000 0.207 65 Q C 1.434 177.282 176.000 -0.253 0.000 0.970 65 Q CA 0.794 56.430 55.803 -0.279 0.000 0.888 65 Q CB -0.331 28.206 28.738 -0.336 0.000 0.951 65 Q HN 0.437 nan 8.270 nan 0.000 0.469 66 I N -3.465 116.968 120.570 -0.229 0.000 3.762 66 I HA 0.344 4.514 4.170 -0.000 0.000 0.333 66 I C -0.200 175.807 176.117 -0.183 0.000 1.566 66 I CA -0.562 60.609 61.300 -0.214 0.000 1.129 66 I CB 0.215 38.089 38.000 -0.209 0.000 1.218 66 I HN -0.070 nan 8.210 nan 0.000 0.456 67 N N 2.232 120.801 118.700 -0.217 0.000 2.754 67 N HA -0.190 4.549 4.740 -0.000 0.000 0.248 67 N C -0.883 174.561 175.510 -0.109 0.000 1.093 67 N CA 0.732 53.659 53.050 -0.204 0.000 0.699 67 N CB -1.218 37.139 38.487 -0.217 0.000 1.016 67 N HN 0.716 nan 8.380 nan 0.000 0.552 68 I N 0.214 120.726 120.570 -0.096 0.000 2.420 68 I HA 0.115 4.285 4.170 -0.000 0.000 0.282 68 I C 0.440 176.530 176.117 -0.046 0.000 1.019 68 I CA -0.599 60.665 61.300 -0.059 0.000 1.130 68 I CB 1.557 39.523 38.000 -0.057 0.000 1.262 68 I HN 0.076 nan 8.210 nan 0.000 0.454 69 S N 6.911 122.594 115.700 -0.028 0.000 4.175 69 S HA 0.243 4.713 4.470 -0.000 0.000 0.193 69 S C -0.111 174.485 174.600 -0.007 0.000 1.373 69 S CA -0.123 58.068 58.200 -0.014 0.000 0.908 69 S CB -0.694 62.505 63.200 -0.002 0.000 1.547 69 S HN 0.442 nan 8.310 nan 0.000 0.440 70 K N 1.818 122.213 120.400 -0.009 0.000 2.426 70 K HA 0.463 4.782 4.320 -0.000 0.000 0.251 70 K C -0.136 176.467 176.600 0.006 0.000 0.941 70 K CA -0.958 55.329 56.287 -0.000 0.000 0.808 70 K CB 1.946 34.444 32.500 -0.003 0.000 1.265 70 K HN 0.283 nan 8.250 nan 0.000 0.432 74 A N 3.235 126.058 122.820 0.005 0.000 2.356 74 A HA 0.889 5.209 4.320 -0.000 0.000 0.310 74 A C -1.291 176.265 177.584 -0.047 0.000 1.075 74 A CA -0.705 51.343 52.037 0.019 0.000 0.746 74 A CB 1.911 20.933 19.000 0.037 0.000 1.221 74 A HN 0.686 nan 8.150 nan 0.000 0.443 75 V N 2.621 122.507 119.914 -0.047 0.000 2.588 75 V HA 0.582 4.702 4.120 -0.000 0.000 0.304 75 V C -1.117 174.996 176.094 0.031 0.000 1.042 75 V CA -0.369 61.841 62.300 -0.149 0.000 0.877 75 V CB 1.619 33.099 31.823 -0.571 0.000 0.996 75 V HN 0.809 nan 8.190 nan 0.000 0.425 76 L N 6.893 128.133 121.223 0.029 0.000 2.490 76 L HA 0.609 4.948 4.340 -0.000 0.000 0.256 76 L C -0.901 176.032 176.870 0.105 0.000 1.089 76 L CA 0.317 55.205 54.840 0.080 0.000 0.916 76 L CB 0.905 42.992 42.059 0.046 0.000 1.188 76 L HN 0.561 nan 8.230 nan 0.000 0.476 77 I N 6.647 127.336 120.570 0.198 0.000 2.312 77 I HA 0.405 4.575 4.170 -0.000 0.000 0.290 77 I C -1.876 174.382 176.117 0.235 0.000 1.008 77 I CA -1.743 59.710 61.300 0.255 0.000 1.226 77 I CB 1.454 39.682 38.000 0.381 0.000 1.371 77 I HN 0.405 nan 8.210 nan 0.000 0.468 78 P HA -0.024 nan 4.420 nan 0.000 0.272 78 P C -0.520 176.843 177.300 0.104 0.000 1.240 78 P CA -0.295 62.863 63.100 0.097 0.000 0.791 78 P CB 0.701 32.435 31.700 0.057 0.000 0.978 79 D N 0.786 121.220 120.400 0.057 0.000 2.531 79 D HA -0.121 4.519 4.640 -0.000 0.000 0.239 79 D C 0.378 176.707 176.300 0.048 0.000 1.144 79 D CA 0.521 54.547 54.000 0.044 0.000 0.869 79 D CB -0.131 40.677 40.800 0.014 0.000 1.160 79 D HN 0.282 nan 8.370 nan 0.000 0.484 80 D N 2.206 122.645 120.400 0.065 0.000 2.352 80 D HA 0.194 4.834 4.640 -0.000 0.000 0.236 80 D C 1.404 177.717 176.300 0.021 0.000 1.148 80 D CA 0.755 54.780 54.000 0.042 0.000 0.844 80 D CB -0.458 40.386 40.800 0.073 0.000 0.933 80 D HN 0.628 nan 8.370 nan 0.000 0.507 81 G N -0.118 108.692 108.800 0.016 0.000 2.267 81 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.257 81 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.257 81 G C 1.315 176.221 174.900 0.011 0.000 0.998 81 G CA 0.758 45.863 45.100 0.007 0.000 0.620 81 G HN 0.579 nan 8.290 nan 0.000 0.529 82 S N 0.036 115.749 115.700 0.022 0.000 2.603 82 S HA 0.411 4.881 4.470 -0.000 0.000 0.220 82 S C 2.301 176.910 174.600 0.016 0.000 0.967 82 S CA 1.358 59.573 58.200 0.025 0.000 0.920 82 S CB 0.286 63.513 63.200 0.046 0.000 0.773 82 S HN 2.408 nan 8.310 nan 0.000 0.529 83 G N 1.063 109.868 108.800 0.008 0.000 2.199 83 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.254 83 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.254 83 G C -0.070 174.813 174.900 -0.029 0.000 0.982 83 G CA 0.100 45.194 45.100 -0.009 0.000 0.632 83 G HN 0.564 nan 8.290 nan 0.000 0.529 84 K N 1.304 121.694 120.400 -0.015 0.000 2.227 84 K HA 0.574 4.894 4.320 -0.000 0.000 0.280 84 K C 0.155 176.694 176.600 -0.103 0.000 1.041 84 K CA 0.381 56.618 56.287 -0.083 0.000 0.905 84 K CB 1.410 33.919 32.500 0.015 0.000 1.068 84 K HN 0.479 nan 8.250 nan 0.000 0.470 85 S N 1.784 117.304 115.700 -0.300 0.000 2.588 85 S HA 0.551 5.021 4.470 -0.000 0.000 0.275 85 S C -1.401 172.940 174.600 -0.431 0.000 1.130 85 S CA -0.975 57.125 58.200 -0.167 0.000 0.855 85 S CB 0.739 63.906 63.200 -0.055 0.000 1.116 85 S HN 0.445 nan 8.310 nan 0.000 0.472 86 Y N 0.449 120.852 120.300 0.172 0.000 2.327 86 Y HA 0.574 5.123 4.550 -0.000 0.000 0.325 86 Y C -0.630 175.375 175.900 0.175 0.000 0.999 86 Y CA -0.792 57.482 58.100 0.289 0.000 1.195 86 Y CB 1.755 40.497 38.460 0.469 0.000 1.132 86 Y HN 0.779 nan 8.280 nan 0.000 0.455 87 D N 3.632 124.050 120.400 0.029 0.000 2.408 87 D HA 0.310 4.950 4.640 -0.000 0.000 0.261 87 D C -1.458 174.703 176.300 -0.232 0.000 1.190 87 D CA -0.204 53.765 54.000 -0.051 0.000 0.910 87 D CB 0.212 40.942 40.800 -0.116 0.000 1.097 87 D HN 0.412 nan 8.370 nan 0.000 0.522 91 V N 2.018 121.981 119.914 0.082 0.000 2.417 91 V HA 0.425 4.545 4.120 -0.000 0.000 0.291 91 V C 0.081 176.206 176.094 0.052 0.000 1.024 91 V CA -0.591 61.744 62.300 0.058 0.000 0.861 91 V CB 1.547 33.399 31.823 0.048 0.000 0.985 91 V HN 0.913 nan 8.190 nan 0.000 0.436 92 N N 2.384 121.112 118.700 0.046 0.000 2.725 92 N HA -0.117 4.623 4.740 -0.000 0.000 0.251 92 N C -2.156 173.380 175.510 0.044 0.000 1.031 92 N CA 0.525 53.599 53.050 0.040 0.000 0.720 92 N CB -1.126 37.380 38.487 0.031 0.000 0.930 92 N HN 0.551 nan 8.380 nan 0.000 0.543 93 P HA 0.164 nan 4.420 nan 0.000 0.271 93 P C -0.141 177.190 177.300 0.051 0.000 1.216 93 P CA 0.449 63.587 63.100 0.063 0.000 0.776 93 P CB 1.076 32.839 31.700 0.105 0.000 0.881 94 K N 3.289 123.710 120.400 0.035 0.000 2.535 94 K HA 0.401 4.721 4.320 -0.000 0.000 0.251 94 K C -0.745 175.869 176.600 0.024 0.000 0.942 94 K CA -0.800 55.507 56.287 0.033 0.000 0.798 94 K CB 1.574 34.090 32.500 0.026 0.000 1.267 94 K HN 0.339 nan 8.250 nan 0.000 0.434 95 I N 5.582 126.175 120.570 0.038 0.000 2.436 95 I HA -0.008 4.161 4.170 -0.000 0.000 0.289 95 I C 1.459 177.602 176.117 0.044 0.000 1.083 95 I CA -0.247 61.079 61.300 0.043 0.000 1.372 95 I CB 1.154 39.200 38.000 0.076 0.000 1.408 95 I HN 0.548 nan 8.210 nan 0.000 0.516 96 V N 2.372 122.297 119.914 0.017 0.000 2.992 96 V HA 0.184 4.304 4.120 -0.000 0.000 0.250 96 V C 0.680 176.765 176.094 -0.016 0.000 1.090 96 V CA 0.658 62.960 62.300 0.003 0.000 1.101 96 V CB -0.268 31.547 31.823 -0.013 0.000 0.743 96 V HN 0.748 nan 8.190 nan 0.000 0.468 97 S N 0.668 116.355 115.700 -0.021 0.000 2.565 97 S HA 0.715 5.185 4.470 -0.000 0.000 0.269 97 S C -0.958 173.598 174.600 -0.074 0.000 1.153 97 S CA -0.328 57.807 58.200 -0.108 0.000 0.835 97 S CB 2.138 65.270 63.200 -0.112 0.000 1.122 97 S HN 1.029 nan 8.310 nan 0.000 0.462 98 H N -1.047 117.926 119.070 -0.162 0.000 3.003 98 H HA 0.628 5.184 4.556 -0.000 0.000 0.327 98 H C -0.810 174.410 175.328 -0.180 0.000 1.353 98 H CA -0.490 55.432 56.048 -0.209 0.000 1.142 98 H CB 0.746 30.238 29.762 -0.450 0.000 1.864 98 H HN 0.941 nan 8.280 nan 0.000 0.529 99 S N 0.080 115.806 115.700 0.044 0.000 2.593 99 S HA 0.199 4.669 4.470 -0.000 0.000 0.269 99 S C 1.012 175.699 174.600 0.145 0.000 1.334 99 S CA -0.206 58.024 58.200 0.050 0.000 1.015 99 S CB 1.412 64.662 63.200 0.083 0.000 0.912 99 S HN 0.439 nan 8.310 nan 0.000 0.541 100 V N 0.928 120.901 119.914 0.098 0.000 2.535 100 V HA 0.012 4.132 4.120 -0.000 0.000 0.246 100 V C 1.574 177.771 176.094 0.172 0.000 1.045 100 V CA 1.294 63.678 62.300 0.139 0.000 1.058 100 V CB -0.901 30.963 31.823 0.068 0.000 0.689 100 V HN 0.958 nan 8.190 nan 0.000 0.461 101 Q N 1.181 121.062 119.800 0.135 0.000 2.330 101 Q HA 0.052 4.391 4.340 -0.000 0.000 0.279 101 Q C -0.113 175.993 176.000 0.177 0.000 1.024 101 Q CA 0.330 56.215 55.803 0.136 0.000 0.900 101 Q CB 0.585 29.385 28.738 0.103 0.000 1.221 101 Q HN 0.600 nan 8.270 nan 0.000 0.396 102 E N 0.896 121.208 120.200 0.186 0.000 2.267 102 E HA 0.735 5.085 4.350 -0.000 0.000 0.258 102 E C -1.234 175.479 176.600 0.188 0.000 1.074 102 E CA -0.811 55.709 56.400 0.200 0.000 0.915 102 E CB 1.574 31.426 29.700 0.254 0.000 1.186 102 E HN 0.680 nan 8.360 nan 0.000 0.439 103 A N 0.832 123.749 122.820 0.161 0.000 2.587 103 A HA 0.699 5.018 4.320 -0.000 0.000 0.293 103 A C -1.891 175.746 177.584 0.088 0.000 1.087 103 A CA -0.690 51.393 52.037 0.076 0.000 0.692 103 A CB 1.109 20.114 19.000 0.009 0.000 1.291 103 A HN 0.645 nan 8.150 nan 0.000 0.407 104 Y N -1.206 119.040 120.300 -0.089 0.000 2.558 104 Y HA 0.678 5.228 4.550 -0.000 0.000 0.333 104 Y C -1.626 174.194 175.900 -0.132 0.000 1.125 104 Y CA -1.345 56.643 58.100 -0.185 0.000 1.039 104 Y CB 0.759 38.966 38.460 -0.422 0.000 1.331 104 Y HN 0.565 nan 8.280 nan 0.000 0.456 105 L N 4.891 126.120 121.223 0.011 0.000 2.331 105 L HA 0.329 4.669 4.340 -0.000 0.000 0.278 105 L C -1.333 175.588 176.870 0.085 0.000 1.106 105 L CA -1.878 52.948 54.840 -0.023 0.000 0.824 105 L CB 1.306 43.380 42.059 0.024 0.000 1.142 105 L HN 0.589 nan 8.230 nan 0.000 0.443 106 P HA -0.160 nan 4.420 nan 0.000 0.219 106 P C 0.982 178.324 177.300 0.070 0.000 1.146 106 P CA 1.366 64.522 63.100 0.095 0.000 0.808 106 P CB 0.040 31.719 31.700 -0.035 0.000 0.779 107 T N -5.100 109.471 114.554 0.029 0.000 3.105 107 T HA 0.501 4.851 4.350 -0.000 0.000 0.253 107 T C 1.005 175.718 174.700 0.023 0.000 1.047 107 T CA 0.154 62.266 62.100 0.021 0.000 0.944 107 T CB -0.193 68.676 68.868 0.002 0.000 1.016 107 T HN 0.370 nan 8.240 nan 0.000 0.544 108 G N 1.025 109.845 108.800 0.032 0.000 2.568 108 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.222 108 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.222 108 G C -0.994 173.888 174.900 -0.029 0.000 1.321 108 G CA -0.409 44.711 45.100 0.033 0.000 0.893 108 G HN 0.590 nan 8.290 nan 0.000 0.569 109 E N -1.132 118.996 120.200 -0.120 0.000 2.423 109 E HA 0.645 4.995 4.350 -0.000 0.000 0.269 109 E C 0.184 176.345 176.600 -0.731 0.000 0.948 109 E CA -0.475 55.706 56.400 -0.366 0.000 0.802 109 E CB 2.041 31.540 29.700 -0.336 0.000 1.339 109 E HN 1.085 nan 8.360 nan 0.000 0.445 110 G N -0.466 107.929 108.800 -0.674 0.000 2.680 110 G HA2 0.591 4.551 3.960 -0.000 0.000 0.290 110 G HA3 0.591 4.551 3.960 -0.000 0.000 0.290 110 G C -1.637 173.059 174.900 -0.340 0.000 1.355 110 G CA -0.419 44.372 45.100 -0.514 0.000 0.903 110 G HN 0.530 nan 8.290 nan 0.000 0.474 111 C N 0.861 120.158 119.300 -0.004 0.000 3.006 111 C HA 0.432 4.891 4.460 -0.000 0.000 0.359 111 C C 1.374 176.481 174.990 0.195 0.000 1.103 111 C CA -0.661 58.483 59.018 0.209 0.000 1.286 111 C CB 0.351 28.406 27.740 0.526 0.000 1.694 111 C HN 0.741 nan 8.230 nan 0.000 0.511 112 L N 2.989 124.305 121.223 0.156 0.000 2.275 112 L HA -0.015 4.324 4.340 -0.000 0.000 0.215 112 L C 2.110 179.051 176.870 0.118 0.000 1.119 112 L CA 1.287 56.203 54.840 0.128 0.000 0.790 112 L CB -0.457 41.677 42.059 0.125 0.000 0.919 112 L HN 0.786 nan 8.230 nan 0.000 0.443 113 S N -0.832 114.953 115.700 0.142 0.000 2.603 113 S HA 0.070 4.540 4.470 -0.000 0.000 0.220 113 S C 0.617 175.325 174.600 0.180 0.000 0.967 113 S CA 0.081 58.355 58.200 0.124 0.000 0.920 113 S CB 0.265 63.526 63.200 0.101 0.000 0.773 113 S HN 0.069 nan 8.310 nan 0.000 0.529 114 V N 2.874 122.929 119.914 0.235 0.000 2.305 114 V HA 0.211 4.331 4.120 -0.000 0.000 0.275 114 V C 0.104 176.307 176.094 0.183 0.000 1.020 114 V CA -0.667 61.781 62.300 0.248 0.000 0.811 114 V CB 1.353 33.429 31.823 0.422 0.000 1.031 114 V HN 0.125 nan 8.190 nan 0.000 0.439 115 D N 1.569 122.043 120.400 0.124 0.000 2.116 115 D HA -0.110 4.530 4.640 -0.000 0.000 0.193 115 D C 0.579 176.932 176.300 0.088 0.000 0.998 115 D CA 1.580 55.636 54.000 0.093 0.000 0.836 115 D CB 0.278 41.118 40.800 0.067 0.000 0.951 115 D HN 0.540 nan 8.370 nan 0.000 0.449 116 D N 0.783 121.235 120.400 0.087 0.000 2.181 116 D HA 0.161 4.800 4.640 -0.000 0.000 0.248 116 D C 0.301 176.670 176.300 0.115 0.000 1.020 116 D CA -0.493 53.553 54.000 0.076 0.000 0.891 116 D CB 0.862 41.687 40.800 0.043 0.000 1.187 116 D HN -0.124 nan 8.370 nan 0.000 0.443 117 N N 0.010 118.769 118.700 0.099 0.000 2.479 117 N HA 0.161 4.900 4.740 -0.000 0.000 0.257 117 N C -0.622 174.977 175.510 0.148 0.000 1.232 117 N CA 0.076 53.202 53.050 0.127 0.000 0.920 117 N CB 1.172 39.705 38.487 0.078 0.000 1.105 117 N HN 0.100 nan 8.380 nan 0.000 0.444 118 V N 1.010 121.068 119.914 0.240 0.000 2.525 118 V HA 0.499 4.619 4.120 -0.000 0.000 0.299 118 V C 0.091 176.317 176.094 0.219 0.000 1.034 118 V CA -1.092 61.340 62.300 0.220 0.000 0.863 118 V CB 1.428 33.415 31.823 0.274 0.000 0.999 118 V HN 0.766 nan 8.190 nan 0.000 0.423 119 A N 3.252 126.147 122.820 0.125 0.000 2.340 119 A HA 0.932 5.252 4.320 -0.000 0.000 0.268 119 A C 0.575 178.224 177.584 0.110 0.000 1.100 119 A CA 0.408 52.505 52.037 0.101 0.000 0.803 119 A CB 0.731 19.765 19.000 0.058 0.000 1.043 119 A HN 2.103 nan 8.150 nan 0.000 0.488 120 G N -0.006 108.851 108.800 0.094 0.000 2.351 120 G HA2 0.325 4.285 3.960 -0.000 0.000 0.472 120 G HA3 0.325 4.285 3.960 -0.000 0.000 0.472 120 G C -1.021 173.914 174.900 0.059 0.000 1.570 120 G CA -0.971 44.176 45.100 0.078 0.000 0.921 120 G HN 0.821 nan 8.290 nan 0.000 0.674 121 L N 0.674 121.878 121.223 -0.031 0.000 2.371 121 L HA 0.561 4.901 4.340 -0.000 0.000 0.272 121 L C 0.342 177.131 176.870 -0.135 0.000 1.124 121 L CA -0.909 53.828 54.840 -0.172 0.000 0.816 121 L CB 1.448 43.223 42.059 -0.474 0.000 1.129 121 L HN 0.343 nan 8.230 nan 0.000 0.448 122 V N 2.306 122.140 119.914 -0.133 0.000 2.304 122 V HA 0.210 4.330 4.120 -0.000 0.000 0.278 122 V C -0.474 175.514 176.094 -0.177 0.000 1.018 122 V CA -0.709 61.572 62.300 -0.032 0.000 0.814 122 V CB 0.714 32.609 31.823 0.120 0.000 1.021 122 V HN 0.592 nan 8.190 nan 0.000 0.440 123 H N 4.190 123.188 119.070 -0.120 0.000 2.646 123 H HA 0.664 5.220 4.556 -0.000 0.000 0.325 123 H C 0.351 175.563 175.328 -0.194 0.000 1.075 123 H CA 0.132 56.114 56.048 -0.111 0.000 1.421 123 H CB 0.728 30.392 29.762 -0.165 0.000 1.461 123 H HN 0.552 nan 8.280 nan 0.000 0.525 124 R N 0.917 121.374 120.500 -0.073 0.000 2.885 124 R HA 0.332 4.672 4.340 -0.000 0.000 0.260 124 R C -0.692 175.495 176.300 -0.189 0.000 1.107 124 R CA -1.190 54.755 56.100 -0.259 0.000 0.978 124 R CB 1.178 31.352 30.300 -0.211 0.000 1.227 124 R HN 0.625 nan 8.270 nan 0.000 0.473 125 H N 1.208 120.250 119.070 -0.047 0.000 2.764 125 H HA -0.005 4.550 4.556 -0.000 0.000 0.341 125 H C 0.612 175.951 175.328 0.017 0.000 1.072 125 H CA 0.152 56.195 56.048 -0.008 0.000 1.444 125 H CB 0.893 30.623 29.762 -0.052 0.000 1.458 125 H HN 0.594 nan 8.280 nan 0.000 0.572 126 N N 2.216 121.014 118.700 0.163 0.000 2.188 126 N HA -0.113 4.627 4.740 -0.000 0.000 0.184 126 N C -0.473 175.086 175.510 0.080 0.000 1.018 126 N CA 1.187 54.295 53.050 0.096 0.000 0.858 126 N CB 0.437 38.977 38.487 0.088 0.000 0.989 126 N HN 0.485 nan 8.380 nan 0.000 0.426 127 K N 0.031 120.492 120.400 0.102 0.000 2.378 127 K HA 0.441 4.761 4.320 -0.000 0.000 0.252 127 K C -0.912 175.733 176.600 0.076 0.000 0.931 127 K CA -0.734 55.590 56.287 0.062 0.000 0.794 127 K CB 2.545 35.070 32.500 0.042 0.000 1.181 127 K HN 0.146 nan 8.250 nan 0.000 0.425 128 I N -2.038 118.550 120.570 0.029 0.000 2.994 128 I HA 0.533 4.703 4.170 -0.000 0.000 0.306 128 I C -1.079 175.015 176.117 -0.037 0.000 1.195 128 I CA -0.698 60.617 61.300 0.025 0.000 1.001 128 I CB 2.690 40.713 38.000 0.039 0.000 1.244 128 I HN 0.291 nan 8.210 nan 0.000 0.437 129 T N 5.145 119.677 114.554 -0.036 0.000 2.809 129 T HA 0.637 4.987 4.350 -0.000 0.000 0.284 129 T C -0.402 174.258 174.700 -0.066 0.000 0.992 129 T CA -0.238 61.823 62.100 -0.065 0.000 0.957 129 T CB 1.134 69.971 68.868 -0.050 0.000 0.942 129 T HN 0.386 nan 8.240 nan 0.000 0.439 130 I N 2.934 123.437 120.570 -0.113 0.000 2.493 130 I HA 0.485 4.655 4.170 -0.000 0.000 0.298 130 I C 0.030 176.098 176.117 -0.082 0.000 0.998 130 I CA -0.917 60.325 61.300 -0.097 0.000 1.137 130 I CB 1.916 39.821 38.000 -0.157 0.000 1.310 130 I HN 0.270 nan 8.210 nan 0.000 0.445 131 K N 4.412 124.787 120.400 -0.041 0.000 2.270 131 K HA 0.885 5.205 4.320 -0.000 0.000 0.255 131 K C -1.046 175.551 176.600 -0.006 0.000 0.936 131 K CA -0.538 55.734 56.287 -0.025 0.000 0.809 131 K CB 2.584 35.076 32.500 -0.013 0.000 1.131 131 K HN 0.740 nan 8.250 nan 0.000 0.427 132 A N 2.002 124.824 122.820 0.004 0.000 2.493 132 A HA 0.622 4.942 4.320 -0.000 0.000 0.300 132 A C -1.688 175.918 177.584 0.035 0.000 1.152 132 A CA -0.859 51.194 52.037 0.027 0.000 0.643 132 A CB 1.213 20.239 19.000 0.043 0.000 1.316 132 A HN 0.420 nan 8.150 nan 0.000 0.469 133 K N 0.942 121.369 120.400 0.046 0.000 2.208 133 K HA 0.529 4.849 4.320 -0.000 0.000 0.247 133 K C -1.043 175.597 176.600 0.067 0.000 0.953 133 K CA -0.434 55.882 56.287 0.048 0.000 0.837 133 K CB 1.664 34.187 32.500 0.039 0.000 1.131 133 K HN 0.898 nan 8.250 nan 0.000 0.431 134 D N -0.412 120.030 120.400 0.070 0.000 2.506 134 D HA 0.118 4.758 4.640 -0.000 0.000 0.272 134 D C 1.217 177.555 176.300 0.063 0.000 1.214 134 D CA -0.627 53.423 54.000 0.085 0.000 1.067 134 D CB 0.439 41.294 40.800 0.092 0.000 1.117 134 D HN 0.454 nan 8.370 nan 0.000 0.578 135 I N -0.770 119.836 120.570 0.060 0.000 2.423 135 I HA -0.200 3.970 4.170 -0.000 0.000 0.254 135 I C 1.083 177.221 176.117 0.034 0.000 1.151 135 I CA 1.317 62.643 61.300 0.044 0.000 1.421 135 I CB 0.110 38.133 38.000 0.039 0.000 1.079 135 I HN 0.261 nan 8.210 nan 0.000 0.431 136 E N 0.381 120.601 120.200 0.034 0.000 2.463 136 E HA 0.142 4.492 4.350 -0.000 0.000 0.193 136 E C 1.309 177.925 176.600 0.026 0.000 1.041 136 E CA 0.670 57.086 56.400 0.026 0.000 0.879 136 E CB 0.419 30.133 29.700 0.023 0.000 0.997 136 E HN 0.588 nan 8.360 nan 0.000 0.478 137 G N 1.649 110.467 108.800 0.030 0.000 2.157 137 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.248 137 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.248 137 G C 0.350 175.267 174.900 0.028 0.000 0.979 137 G CA -0.005 45.112 45.100 0.028 0.000 0.650 137 G HN 0.181 nan 8.290 nan 0.000 0.529 138 N N 1.186 119.905 118.700 0.032 0.000 2.445 138 N HA 0.374 5.114 4.740 -0.000 0.000 0.264 138 N C -0.475 175.057 175.510 0.037 0.000 1.227 138 N CA -0.172 52.897 53.050 0.032 0.000 0.963 138 N CB 0.555 39.062 38.487 0.032 0.000 1.188 138 N HN 0.206 nan 8.380 nan 0.000 0.491 139 D N 0.828 121.247 120.400 0.032 0.000 2.256 139 D HA 0.343 4.983 4.640 -0.000 0.000 0.250 139 D C 0.094 176.417 176.300 0.037 0.000 1.093 139 D CA 0.084 54.102 54.000 0.030 0.000 0.882 139 D CB 1.250 42.062 40.800 0.020 0.000 1.185 139 D HN 0.200 nan 8.370 nan 0.000 0.437 140 I N 1.359 121.950 120.570 0.035 0.000 2.533 140 I HA 0.240 4.410 4.170 -0.000 0.000 0.290 140 I C -0.281 175.831 176.117 -0.007 0.000 1.056 140 I CA -0.596 60.726 61.300 0.036 0.000 1.057 140 I CB 1.932 39.974 38.000 0.070 0.000 1.240 140 I HN 0.318 nan 8.210 nan 0.000 0.423 141 Q N 5.870 125.656 119.800 -0.024 0.000 2.290 141 Q HA 0.633 4.973 4.340 -0.000 0.000 0.269 141 Q C -2.108 173.837 176.000 -0.091 0.000 1.016 141 Q CA -0.617 55.153 55.803 -0.054 0.000 0.754 141 Q CB 1.998 30.717 28.738 -0.032 0.000 1.247 141 Q HN 0.500 nan 8.270 nan 0.000 0.451 142 L N 2.889 124.013 121.223 -0.166 0.000 2.334 142 L HA 0.613 4.953 4.340 -0.000 0.000 0.276 142 L C -0.313 176.450 176.870 -0.180 0.000 1.014 142 L CA -0.439 54.265 54.840 -0.227 0.000 0.815 142 L CB 1.776 43.550 42.059 -0.473 0.000 1.268 142 L HN 0.520 nan 8.230 nan 0.000 0.428 143 R N 3.174 123.599 120.500 -0.125 0.000 2.337 143 R HA 0.727 5.067 4.340 -0.000 0.000 0.319 143 R C -1.304 174.949 176.300 -0.078 0.000 0.954 143 R CA -0.419 55.632 56.100 -0.083 0.000 0.840 143 R CB 1.008 31.286 30.300 -0.037 0.000 1.164 143 R HN 0.505 nan 8.270 nan 0.000 0.472 144 L N 2.121 123.276 121.223 -0.112 0.000 2.333 144 L HA 0.640 4.980 4.340 -0.000 0.000 0.269 144 L C -0.392 176.448 176.870 -0.049 0.000 1.010 144 L CA -0.914 53.860 54.840 -0.111 0.000 0.818 144 L CB 2.036 43.941 42.059 -0.258 0.000 1.306 144 L HN 0.424 nan 8.230 nan 0.000 0.430 145 K N 0.508 120.894 120.400 -0.024 0.000 2.527 145 K HA 0.657 4.977 4.320 -0.000 0.000 0.260 145 K C 0.127 176.736 176.600 0.015 0.000 0.937 145 K CA 0.197 56.490 56.287 0.009 0.000 0.826 145 K CB 2.061 34.582 32.500 0.035 0.000 1.359 145 K HN 0.719 nan 8.250 nan 0.000 0.434 146 G N 2.689 111.503 108.800 0.024 0.000 2.574 146 G HA2 -0.442 3.518 3.960 -0.000 0.000 0.286 146 G HA3 -0.442 3.518 3.960 -0.000 0.000 0.286 146 G C 0.428 175.349 174.900 0.036 0.000 1.212 146 G CA 0.787 45.910 45.100 0.038 0.000 0.979 146 G HN 0.786 nan 8.290 nan 0.000 0.557 147 Y N 3.995 124.265 120.300 -0.051 0.000 2.040 147 Y HA -0.147 4.403 4.550 -0.000 0.000 0.275 147 Y C 1.142 176.990 175.900 -0.085 0.000 1.171 147 Y CA 3.766 61.827 58.100 -0.064 0.000 1.123 147 Y CB -1.193 37.240 38.460 -0.046 0.000 0.963 147 Y HN 0.374 nan 8.280 nan 0.000 0.493 148 P HA -0.179 nan 4.420 nan 0.000 0.218 148 P C 1.277 178.490 177.300 -0.144 0.000 1.149 148 P CA 2.319 65.180 63.100 -0.400 0.000 0.817 148 P CB -0.337 30.839 31.700 -0.873 0.000 0.785 149 A N 0.060 122.805 122.820 -0.126 0.000 1.933 149 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 149 A C 2.385 179.955 177.584 -0.022 0.000 1.175 149 A CA 1.225 53.231 52.037 -0.052 0.000 0.628 149 A CB -1.486 17.494 19.000 -0.034 0.000 0.814 149 A HN 0.122 nan 8.150 nan 0.000 0.444 150 I N -0.538 119.976 120.570 -0.093 0.000 2.252 150 I HA -0.197 3.973 4.170 -0.000 0.000 0.245 150 I C 2.336 178.380 176.117 -0.122 0.000 1.102 150 I CA 1.011 62.249 61.300 -0.102 0.000 1.385 150 I CB -0.269 37.660 38.000 -0.118 0.000 1.064 150 I HN 0.154 nan 8.210 nan 0.000 0.414 151 V N 0.625 120.378 119.914 -0.269 0.000 2.295 151 V HA -0.293 3.826 4.120 -0.000 0.000 0.246 151 V C 2.243 178.244 176.094 -0.156 0.000 1.049 151 V CA 2.026 64.142 62.300 -0.307 0.000 1.024 151 V CB -0.702 30.816 31.823 -0.509 0.000 0.648 151 V HN 0.231 nan 8.190 nan 0.000 0.447 152 F N 0.241 120.105 119.950 -0.144 0.000 2.171 152 F HA -0.171 4.356 4.527 -0.000 0.000 0.300 152 F C 2.618 178.403 175.800 -0.025 0.000 1.090 152 F CA 1.610 59.568 58.000 -0.071 0.000 1.293 152 F CB -0.475 38.466 39.000 -0.099 0.000 1.013 152 F HN 0.157 nan 8.300 nan 0.000 0.486 153 Q N -1.264 118.618 119.800 0.137 0.000 2.119 153 Q HA -0.242 4.098 4.340 -0.000 0.000 0.201 153 Q C 1.976 178.003 176.000 0.046 0.000 0.972 153 Q CA 1.700 57.542 55.803 0.065 0.000 0.847 153 Q CB -0.432 28.306 28.738 -0.001 0.000 0.903 153 Q HN 0.560 nan 8.270 nan 0.000 0.433 154 H N 0.630 119.668 119.070 -0.054 0.000 2.321 154 H HA -0.115 4.441 4.556 -0.000 0.000 0.300 154 H C 1.814 177.100 175.328 -0.070 0.000 1.087 154 H CA 1.485 57.488 56.048 -0.074 0.000 1.319 154 H CB 0.414 30.125 29.762 -0.085 0.000 1.379 154 H HN 0.089 nan 8.280 nan 0.000 0.501 155 E N 0.517 120.833 120.200 0.193 0.000 2.072 155 E HA -0.118 4.232 4.350 -0.000 0.000 0.191 155 E C 2.507 179.182 176.600 0.125 0.000 0.985 155 E CA 0.955 57.474 56.400 0.198 0.000 0.801 155 E CB -0.158 29.576 29.700 0.057 0.000 0.750 155 E HN 0.625 nan 8.360 nan 0.000 0.452 156 I N 1.373 121.994 120.570 0.084 0.000 2.286 156 I HA -0.246 3.924 4.170 -0.000 0.000 0.248 156 I C 1.831 177.966 176.117 0.030 0.000 1.115 156 I CA 0.980 62.322 61.300 0.071 0.000 1.392 156 I CB -0.206 37.842 38.000 0.080 0.000 1.065 156 I HN -0.043 nan 8.210 nan 0.000 0.418 157 D N 0.175 120.556 120.400 -0.032 0.000 2.133 157 D HA -0.219 4.421 4.640 -0.000 0.000 0.195 157 D C 2.119 178.352 176.300 -0.111 0.000 0.997 157 D CA 1.277 55.218 54.000 -0.099 0.000 0.840 157 D CB -0.300 40.388 40.800 -0.187 0.000 0.947 157 D HN 0.341 nan 8.370 nan 0.000 0.452 158 H N -0.058 118.973 119.070 -0.066 0.000 2.422 158 H HA -0.043 4.513 4.556 -0.000 0.000 0.298 158 H C 2.174 177.480 175.328 -0.037 0.000 1.098 158 H CA 0.683 56.696 56.048 -0.058 0.000 1.315 158 H CB -0.219 29.526 29.762 -0.029 0.000 1.382 158 H HN 0.242 nan 8.280 nan 0.000 0.523 159 L N 0.279 121.563 121.223 0.103 0.000 2.376 159 L HA -0.092 4.247 4.340 -0.000 0.000 0.219 159 L C 1.032 177.921 176.870 0.031 0.000 1.133 159 L CA 0.635 55.509 54.840 0.057 0.000 0.816 159 L CB -0.135 41.954 42.059 0.051 0.000 0.933 159 L HN 0.162 nan 8.230 nan 0.000 0.449 160 N N 0.130 118.840 118.700 0.016 0.000 2.214 160 N HA 0.118 4.858 4.740 -0.000 0.000 0.214 160 N C 1.110 176.609 175.510 -0.018 0.000 1.132 160 N CA 0.781 53.831 53.050 -0.001 0.000 0.856 160 N CB 1.108 39.592 38.487 -0.006 0.000 1.020 160 N HN 0.280 nan 8.380 nan 0.000 0.509 161 G N 0.427 109.220 108.800 -0.011 0.000 2.198 161 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.257 161 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.257 161 G C -0.004 174.842 174.900 -0.090 0.000 1.042 161 G CA 0.494 45.580 45.100 -0.025 0.000 0.791 161 G HN 0.178 nan 8.290 nan 0.000 0.502 165 Y N 0.974 120.633 120.300 -1.067 0.000 2.616 165 Y HA 0.274 4.824 4.550 -0.000 0.000 0.296 165 Y C 1.210 176.898 175.900 -0.353 0.000 1.154 165 Y CA 0.649 58.330 58.100 -0.699 0.000 1.325 165 Y CB -1.375 36.597 38.460 -0.813 0.000 1.007 165 Y HN 0.075 nan 8.280 nan 0.000 0.542 166 D N -0.058 120.013 120.400 -0.549 0.000 2.264 166 D HA -0.140 4.500 4.640 -0.000 0.000 0.208 166 D C 1.483 177.594 176.300 -0.315 0.000 0.966 166 D CA 1.277 55.024 54.000 -0.420 0.000 0.864 166 D CB -0.307 40.122 40.800 -0.617 0.000 0.933 166 D HN 0.607 nan 8.370 nan 0.000 0.499 167 H N -0.345 118.685 119.070 -0.067 0.000 2.548 167 H HA 0.197 4.753 4.556 -0.000 0.000 0.265 167 H C 0.732 176.088 175.328 0.046 0.000 0.969 167 H CA -0.025 56.022 56.048 -0.000 0.000 1.155 167 H CB 0.774 30.540 29.762 0.006 0.000 1.394 167 H HN 0.163 nan 8.280 nan 0.000 0.570 168 I N 2.341 122.991 120.570 0.134 0.000 2.471 168 I HA -0.054 4.116 4.170 -0.000 0.000 0.286 168 I C 0.901 177.070 176.117 0.086 0.000 1.079 168 I CA -0.132 61.238 61.300 0.116 0.000 1.398 168 I CB 0.798 38.863 38.000 0.109 0.000 1.403 168 I HN -0.002 nan 8.210 nan 0.000 0.530 169 D N 6.779 127.235 120.400 0.094 0.000 2.425 169 D HA -0.040 4.600 4.640 -0.000 0.000 0.247 169 D C 0.881 177.208 176.300 0.044 0.000 1.147 169 D CA 0.133 54.183 54.000 0.083 0.000 0.879 169 D CB 1.145 42.017 40.800 0.121 0.000 1.179 169 D HN 0.568 nan 8.370 nan 0.000 0.456 170 K N 3.469 123.880 120.400 0.018 0.000 2.001 170 K HA -0.145 4.175 4.320 -0.000 0.000 0.208 170 K C 0.952 177.514 176.600 -0.062 0.000 1.048 170 K CA 1.185 57.462 56.287 -0.017 0.000 0.932 170 K CB 0.198 32.685 32.500 -0.021 0.000 0.715 170 K HN 0.448 nan 8.250 nan 0.000 0.437 171 D N -0.304 120.036 120.400 -0.100 0.000 2.123 171 D HA -0.096 4.544 4.640 -0.000 0.000 0.200 171 D C 0.395 176.393 176.300 -0.503 0.000 0.976 171 D CA 1.103 54.929 54.000 -0.290 0.000 0.831 171 D CB 0.066 40.683 40.800 -0.305 0.000 0.974 171 D HN 0.379 nan 8.370 nan 0.000 0.469 172 H N 0.076 119.158 119.070 0.021 0.000 2.336 172 H HA 0.160 4.716 4.556 -0.000 0.000 0.230 172 H C -1.556 173.784 175.328 0.021 0.000 1.426 172 H CA -1.143 54.916 56.048 0.020 0.000 1.359 172 H CB 1.485 31.261 29.762 0.023 0.000 1.555 172 H HN 0.082 nan 8.280 nan 0.000 0.512 173 P HA -0.128 nan 4.420 nan 0.000 0.218 173 P C 1.156 178.478 177.300 0.038 0.000 1.148 173 P CA 0.881 64.015 63.100 0.056 0.000 0.822 173 P CB 0.575 32.297 31.700 0.037 0.000 0.784 174 L N -1.235 120.013 121.223 0.041 0.000 2.607 174 L HA 0.200 4.540 4.340 -0.000 0.000 0.228 174 L C 1.535 178.396 176.870 -0.014 0.000 1.123 174 L CA -0.109 54.734 54.840 0.005 0.000 0.890 174 L CB -0.359 41.712 42.059 0.022 0.000 1.103 174 L HN 0.015 nan 8.230 nan 0.000 0.468 175 Q N 2.368 122.183 119.800 0.025 0.000 2.323 175 Q HA 0.248 4.588 4.340 -0.000 0.000 0.257 175 Q C -2.268 173.711 176.000 -0.035 0.000 1.022 175 Q CA -1.842 53.964 55.803 0.006 0.000 0.919 175 Q CB 1.166 29.920 28.738 0.025 0.000 1.220 175 Q HN -0.006 nan 8.270 nan 0.000 0.427 176 P HA 0.015 nan 4.420 nan 0.000 0.271 176 P C -1.086 176.243 177.300 0.049 0.000 1.216 176 P CA 0.071 63.086 63.100 -0.141 0.000 0.776 176 P CB 0.534 32.144 31.700 -0.150 0.000 0.881 177 H N -0.114 118.932 119.070 -0.041 0.000 2.732 177 H HA 0.131 4.686 4.556 -0.000 0.000 0.351 177 H C 0.644 175.964 175.328 -0.014 0.000 1.090 177 H CA -0.523 55.411 56.048 -0.190 0.000 1.431 177 H CB 0.493 29.985 29.762 -0.450 0.000 1.447 177 H HN 0.424 nan 8.280 nan 0.000 0.582 178 T N 0.952 115.561 114.554 0.092 0.000 2.908 178 T HA -0.058 4.292 4.350 -0.000 0.000 0.301 178 T C 0.405 175.163 174.700 0.098 0.000 1.019 178 T CA -0.370 61.775 62.100 0.075 0.000 1.152 178 T CB 0.390 69.273 68.868 0.025 0.000 0.966 178 T HN 0.772 nan 8.240 nan 0.000 0.540 179 D N -0.734 119.733 120.400 0.112 0.000 2.911 179 D HA -0.157 4.482 4.640 -0.000 0.000 0.199 179 D C 0.491 176.885 176.300 0.157 0.000 1.041 179 D CA 1.385 55.452 54.000 0.112 0.000 1.013 179 D CB -1.606 39.241 40.800 0.079 0.000 1.093 179 D HN 1.144 nan 8.370 nan 0.000 0.431 180 A N 0.360 123.321 122.820 0.235 0.000 2.425 180 A HA 0.489 4.809 4.320 -0.000 0.000 0.249 180 A C 0.653 178.398 177.584 0.269 0.000 1.084 180 A CA -0.201 52.030 52.037 0.323 0.000 0.781 180 A CB 0.847 20.173 19.000 0.544 0.000 1.019 180 A HN 0.066 nan 8.150 nan 0.000 0.490 181 V N 2.849 122.848 119.914 0.142 0.000 2.455 181 V HA 0.116 4.236 4.120 -0.000 0.000 0.273 181 V C 0.717 176.612 176.094 -0.332 0.000 1.045 181 V CA -0.168 62.125 62.300 -0.012 0.000 0.976 181 V CB 0.821 32.646 31.823 0.003 0.000 0.993 181 V HN 0.960 nan 8.190 nan 0.000 0.475 182 E N 4.553 124.509 120.200 -0.408 0.000 2.129 182 E HA 0.250 4.600 4.350 -0.000 0.000 0.283 182 E C -0.820 175.441 176.600 -0.565 0.000 1.080 182 E CA -0.513 55.382 56.400 -0.842 0.000 0.867 182 E CB 1.117 30.514 29.700 -0.505 0.000 1.056 182 E HN 0.541 nan 8.360 nan 0.000 0.404 183 V N 6.193 125.785 119.914 -0.536 0.000 2.427 183 V HA 0.096 4.215 4.120 -0.000 0.000 0.268 183 V C -0.104 175.812 176.094 -0.296 0.000 1.046 183 V CA -0.172 61.977 62.300 -0.252 0.000 0.970 183 V CB 0.103 31.855 31.823 -0.120 0.000 1.001 183 V HN 0.680 nan 8.190 nan 0.000 0.476 184 H N 0.000 119.014 119.070 -0.094 0.000 2.539 184 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 184 H CA 0.000 55.998 56.048 -0.084 0.000 1.023 184 H CB 0.000 29.725 29.762 -0.061 0.000 1.292 184 H HN 0.000 nan 8.280 nan 0.000 0.496