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 3ehd_1_B DATA FIRST_RESID 2 DATA SEQUENCE TKIYFAGPLF SQADLRYNAY LVEQIRQLDK TIDLYLPQEN AXXNDKSAYA DATA SEQUENCE DSKXIALADT ENVLASDLLV ALLDGPTIDA GVASEIGVAY AKGIPVVALY DATA SEQUENCE TDSRQQGADN HQKLDALNEI AENQFHYLNL YTVGLIKLNG RVVSSEEDLL DATA SEQUENCE EEIKQRL 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 0.000 174.721 174.700 0.036 0.000 1.109 2 T CA 0.000 62.114 62.100 0.023 0.000 1.349 2 T CB 0.000 68.881 68.868 0.021 0.000 0.612 3 K N 3.320 123.746 120.400 0.043 0.000 2.285 3 K HA 0.538 4.858 4.320 -0.001 0.000 0.286 3 K C -0.255 176.397 176.600 0.087 0.000 1.072 3 K CA -0.353 55.973 56.287 0.064 0.000 0.913 3 K CB 1.031 33.565 32.500 0.057 0.000 1.067 3 K HN 0.512 nan 8.250 nan 0.000 0.479 4 I N 3.333 123.970 120.570 0.112 0.000 2.404 4 I HA 0.175 4.345 4.170 -0.001 0.000 0.293 4 I C -0.644 175.606 176.117 0.222 0.000 0.992 4 I CA -1.141 60.245 61.300 0.144 0.000 1.149 4 I CB 0.912 38.983 38.000 0.119 0.000 1.315 4 I HN 0.513 nan 8.210 nan 0.000 0.446 5 Y N 6.649 127.020 120.300 0.118 0.000 2.341 5 Y HA 0.330 4.879 4.550 -0.001 0.000 0.340 5 Y C -0.865 175.145 175.900 0.183 0.000 0.997 5 Y CA -0.588 57.611 58.100 0.166 0.000 1.149 5 Y CB 0.953 39.463 38.460 0.084 0.000 1.171 5 Y HN 0.436 nan 8.280 nan 0.000 0.494 6 F N 6.492 126.230 119.950 -0.354 0.000 2.368 6 F HA 0.627 5.153 4.527 -0.001 0.000 0.362 6 F C -0.147 175.449 175.800 -0.339 0.000 1.137 6 F CA -0.656 57.191 58.000 -0.255 0.000 1.161 6 F CB 0.002 38.878 39.000 -0.207 0.000 1.265 6 F HN 0.646 nan 8.300 nan 0.000 0.530 7 A N 4.547 127.174 122.820 -0.321 0.000 2.274 7 A HA 0.826 5.145 4.320 -0.001 0.000 0.309 7 A C 0.069 177.524 177.584 -0.215 0.000 1.226 7 A CA 0.233 52.230 52.037 -0.066 0.000 0.853 7 A CB 0.303 19.397 19.000 0.156 0.000 1.146 7 A HN 1.121 nan 8.150 nan 0.000 0.518 8 G N 2.194 110.970 108.800 -0.039 0.000 2.377 8 G HA2 0.536 4.496 3.960 -0.001 0.000 0.297 8 G HA3 0.536 4.496 3.960 -0.001 0.000 0.297 8 G C -3.463 171.449 174.900 0.019 0.000 1.547 8 G CA -0.716 44.384 45.100 -0.001 0.000 0.833 8 G HN 0.567 nan 8.290 nan 0.000 0.583 9 P HA 0.306 nan 4.420 nan 0.000 0.267 9 P C 0.349 177.477 177.300 -0.288 0.000 1.200 9 P CA -0.024 63.044 63.100 -0.053 0.000 0.772 9 P CB 0.854 32.661 31.700 0.178 0.000 0.855 10 L N -1.632 119.038 121.223 -0.921 0.000 3.320 10 L HA 0.433 4.773 4.340 -0.001 0.000 0.331 10 L C 0.027 176.480 176.870 -0.695 0.000 1.306 10 L CA -0.078 54.367 54.840 -0.658 0.000 0.892 10 L CB -0.281 41.480 42.059 -0.497 0.000 1.337 10 L HN 0.011 nan 8.230 nan 0.000 0.604 11 F N -0.490 119.497 119.950 0.062 0.000 2.553 11 F HA 0.357 4.884 4.527 -0.001 0.000 0.282 11 F C 1.669 177.495 175.800 0.043 0.000 1.089 11 F CA 0.043 58.073 58.000 0.050 0.000 1.411 11 F CB -0.341 38.688 39.000 0.050 0.000 1.125 11 F HN 0.238 nan 8.300 nan 0.000 0.610 12 S N 0.540 116.347 115.700 0.178 0.000 2.646 12 S HA 0.184 4.654 4.470 -0.001 0.000 0.276 12 S C 0.975 175.616 174.600 0.069 0.000 1.222 12 S CA -0.703 57.567 58.200 0.117 0.000 1.014 12 S CB 1.429 64.693 63.200 0.106 0.000 0.991 12 S HN 0.095 nan 8.310 nan 0.000 0.533 13 Q N 1.031 120.863 119.800 0.054 0.000 2.084 13 Q HA -0.109 4.230 4.340 -0.001 0.000 0.202 13 Q C 2.536 178.560 176.000 0.040 0.000 0.978 13 Q CA 1.897 57.722 55.803 0.037 0.000 0.844 13 Q CB -1.230 27.525 28.738 0.028 0.000 0.898 13 Q HN 0.943 nan 8.270 nan 0.000 0.426 14 A N 1.704 124.548 122.820 0.041 0.000 1.892 14 A HA -0.227 4.093 4.320 -0.001 0.000 0.218 14 A C 1.763 179.394 177.584 0.078 0.000 1.188 14 A CA 2.025 54.086 52.037 0.040 0.000 0.631 14 A CB -0.434 18.576 19.000 0.017 0.000 0.822 14 A HN 0.262 nan 8.150 nan 0.000 0.447 15 D N -0.319 120.128 120.400 0.079 0.000 2.137 15 D HA -0.023 4.617 4.640 -0.001 0.000 0.202 15 D C 1.999 178.357 176.300 0.097 0.000 0.970 15 D CA 0.742 54.810 54.000 0.113 0.000 0.837 15 D CB -0.366 40.480 40.800 0.076 0.000 0.981 15 D HN 0.427 nan 8.370 nan 0.000 0.475 16 L N 0.532 121.775 121.223 0.035 0.000 2.042 16 L HA -0.170 4.169 4.340 -0.001 0.000 0.210 16 L C 2.581 179.458 176.870 0.011 0.000 1.076 16 L CA 1.323 56.160 54.840 -0.005 0.000 0.749 16 L CB -0.154 41.896 42.059 -0.015 0.000 0.893 16 L HN -0.059 nan 8.230 nan 0.000 0.432 17 R N -1.790 118.738 120.500 0.048 0.000 2.090 17 R HA -0.171 4.168 4.340 -0.001 0.000 0.228 17 R C 2.255 178.622 176.300 0.112 0.000 1.110 17 R CA 1.234 57.365 56.100 0.053 0.000 0.973 17 R CB -0.391 29.938 30.300 0.048 0.000 0.869 17 R HN 0.239 nan 8.270 nan 0.000 0.440 18 Y N 2.202 122.523 120.300 0.036 0.000 2.200 18 Y HA -0.167 4.382 4.550 -0.001 0.000 0.290 18 Y C 1.786 177.754 175.900 0.113 0.000 1.137 18 Y CA 1.368 59.532 58.100 0.106 0.000 1.163 18 Y CB -0.190 38.330 38.460 0.099 0.000 0.988 18 Y HN 0.009 nan 8.280 nan 0.000 0.518 19 N N 0.468 119.188 118.700 0.033 0.000 2.069 19 N HA -0.205 4.535 4.740 -0.001 0.000 0.191 19 N C 2.016 177.295 175.510 -0.386 0.000 1.031 19 N CA 1.622 54.555 53.050 -0.195 0.000 0.852 19 N CB -0.895 37.526 38.487 -0.111 0.000 1.018 19 N HN 0.495 nan 8.380 nan 0.000 0.423 20 A N 0.476 123.168 122.820 -0.214 0.000 1.877 20 A HA -0.197 4.123 4.320 -0.001 0.000 0.216 20 A C 2.195 179.676 177.584 -0.171 0.000 1.186 20 A CA 1.393 53.312 52.037 -0.197 0.000 0.620 20 A CB -1.109 17.832 19.000 -0.099 0.000 0.822 20 A HN 0.463 nan 8.150 nan 0.000 0.443 21 Y N 0.092 120.249 120.300 -0.237 0.000 2.224 21 Y HA -0.125 4.424 4.550 -0.001 0.000 0.289 21 Y C 1.889 177.619 175.900 -0.283 0.000 1.146 21 Y CA 1.771 59.741 58.100 -0.217 0.000 1.182 21 Y CB -0.255 38.106 38.460 -0.164 0.000 0.983 21 Y HN 0.204 nan 8.280 nan 0.000 0.524 22 L N -1.154 119.712 121.223 -0.595 0.000 2.044 22 L HA -0.150 4.189 4.340 -0.001 0.000 0.205 22 L C 2.391 178.971 176.870 -0.483 0.000 1.075 22 L CA 0.969 55.421 54.840 -0.646 0.000 0.747 22 L CB -0.497 41.281 42.059 -0.468 0.000 0.903 22 L HN 0.127 nan 8.230 nan 0.000 0.435 23 V N -0.240 119.346 119.914 -0.547 0.000 2.490 23 V HA -0.261 3.858 4.120 -0.001 0.000 0.250 23 V C 2.551 178.461 176.094 -0.307 0.000 1.061 23 V CA 1.550 63.559 62.300 -0.484 0.000 1.064 23 V CB -0.424 31.024 31.823 -0.626 0.000 0.670 23 V HN 0.456 nan 8.190 nan 0.000 0.461 24 E N 0.121 120.147 120.200 -0.289 0.000 2.038 24 E HA -0.263 4.087 4.350 -0.001 0.000 0.195 24 E C 2.282 178.759 176.600 -0.204 0.000 1.000 24 E CA 1.838 58.112 56.400 -0.209 0.000 0.803 24 E CB -0.183 29.415 29.700 -0.170 0.000 0.750 24 E HN 0.693 nan 8.360 nan 0.000 0.448 25 Q N 0.005 119.638 119.800 -0.280 0.000 2.096 25 Q HA -0.161 4.178 4.340 -0.001 0.000 0.204 25 Q C 2.491 178.392 176.000 -0.165 0.000 0.982 25 Q CA 1.551 57.210 55.803 -0.239 0.000 0.850 25 Q CB -0.183 28.351 28.738 -0.340 0.000 0.901 25 Q HN 0.362 nan 8.270 nan 0.000 0.422 26 I N 0.285 120.754 120.570 -0.168 0.000 2.127 26 I HA -0.314 3.855 4.170 -0.001 0.000 0.241 26 I C 2.412 178.480 176.117 -0.082 0.000 1.075 26 I CA 1.333 62.574 61.300 -0.098 0.000 1.334 26 I CB -0.234 37.726 38.000 -0.067 0.000 1.040 26 I HN 0.133 nan 8.210 nan 0.000 0.405 27 R N 0.587 121.027 120.500 -0.101 0.000 2.120 27 R HA -0.207 4.132 4.340 -0.001 0.000 0.234 27 R C 2.089 178.351 176.300 -0.063 0.000 1.123 27 R CA 1.420 57.473 56.100 -0.078 0.000 0.975 27 R CB -0.293 29.953 30.300 -0.091 0.000 0.866 27 R HN 0.572 nan 8.270 nan 0.000 0.446 28 Q N 0.669 120.426 119.800 -0.072 0.000 2.415 28 Q HA 0.003 4.343 4.340 -0.001 0.000 0.206 28 Q C 1.447 177.419 176.000 -0.046 0.000 0.946 28 Q CA 0.367 56.136 55.803 -0.057 0.000 0.951 28 Q CB 0.097 28.798 28.738 -0.061 0.000 1.026 28 Q HN 0.368 nan 8.270 nan 0.000 0.510 29 L N 0.133 121.329 121.223 -0.045 0.000 2.056 29 L HA 0.021 4.360 4.340 -0.001 0.000 0.207 29 L C 0.669 177.525 176.870 -0.023 0.000 1.078 29 L CA 1.050 55.871 54.840 -0.032 0.000 0.749 29 L CB 0.125 42.168 42.059 -0.027 0.000 0.901 29 L HN 0.371 nan 8.230 nan 0.000 0.433 30 D N -1.971 118.415 120.400 -0.023 0.000 2.746 30 D HA 0.054 4.693 4.640 -0.001 0.000 0.211 30 D C -0.123 176.168 176.300 -0.015 0.000 1.242 30 D CA -0.289 53.702 54.000 -0.016 0.000 0.790 30 D CB 1.268 42.062 40.800 -0.010 0.000 1.744 30 D HN -0.123 nan 8.370 nan 0.000 0.520 31 K N 0.233 120.625 120.400 -0.013 0.000 2.283 31 K HA -0.055 4.264 4.320 -0.001 0.000 0.202 31 K C 1.638 178.234 176.600 -0.007 0.000 1.048 31 K CA 1.433 57.713 56.287 -0.012 0.000 0.948 31 K CB 0.009 32.503 32.500 -0.011 0.000 0.742 31 K HN 0.475 nan 8.250 nan 0.000 0.458 32 T N -0.962 113.589 114.554 -0.004 0.000 3.148 32 T HA 0.133 4.483 4.350 -0.001 0.000 0.253 32 T C 0.744 175.447 174.700 0.005 0.000 1.134 32 T CA -0.055 62.046 62.100 0.001 0.000 1.051 32 T CB -0.331 68.538 68.868 0.002 0.000 0.959 32 T HN -0.016 nan 8.240 nan 0.000 0.525 33 I N 2.851 123.422 120.570 0.001 0.000 2.379 33 I HA 0.210 4.379 4.170 -0.001 0.000 0.290 33 I C -0.117 176.006 176.117 0.009 0.000 1.063 33 I CA -0.377 60.928 61.300 0.007 0.000 1.351 33 I CB 0.612 38.612 38.000 0.000 0.000 1.410 33 I HN 0.084 nan 8.210 nan 0.000 0.505 34 D N 8.281 128.696 120.400 0.024 0.000 2.485 34 D HA 0.250 4.889 4.640 -0.001 0.000 0.229 34 D C -0.888 175.448 176.300 0.059 0.000 1.101 34 D CA -0.351 53.670 54.000 0.035 0.000 0.906 34 D CB 0.683 41.507 40.800 0.041 0.000 1.019 34 D HN 0.342 nan 8.370 nan 0.000 0.516 35 L N 4.573 125.819 121.223 0.038 0.000 2.275 35 L HA 0.398 4.737 4.340 -0.001 0.000 0.288 35 L C -1.125 175.779 176.870 0.057 0.000 1.046 35 L CA -0.995 53.876 54.840 0.052 0.000 0.805 35 L CB 0.750 42.807 42.059 -0.004 0.000 1.193 35 L HN 0.344 nan 8.230 nan 0.000 0.426 36 Y N 5.899 126.193 120.300 -0.009 0.000 2.350 36 Y HA 0.495 5.045 4.550 -0.001 0.000 0.340 36 Y C -1.042 174.780 175.900 -0.131 0.000 1.006 36 Y CA -0.517 57.562 58.100 -0.035 0.000 1.166 36 Y CB 1.398 39.886 38.460 0.046 0.000 1.168 36 Y HN 0.568 nan 8.280 nan 0.000 0.502 37 L N 10.598 131.453 121.223 -0.613 0.000 2.342 37 L HA 0.537 4.876 4.340 -0.001 0.000 0.276 37 L C -2.286 174.242 176.870 -0.570 0.000 0.997 37 L CA -2.493 52.076 54.840 -0.452 0.000 0.838 37 L CB 1.823 43.645 42.059 -0.395 0.000 1.224 37 L HN 0.428 nan 8.230 nan 0.000 0.416 38 P HA -0.250 nan 4.420 nan 0.000 0.216 38 P C 1.076 178.288 177.300 -0.148 0.000 1.154 38 P CA 1.636 64.653 63.100 -0.139 0.000 0.865 38 P CB 0.100 31.825 31.700 0.043 0.000 0.789 39 Q N 0.045 119.748 119.800 -0.161 0.000 2.291 39 Q HA -0.193 4.147 4.340 -0.001 0.000 0.206 39 Q C 1.457 177.376 176.000 -0.136 0.000 0.976 39 Q CA 1.451 57.176 55.803 -0.129 0.000 0.875 39 Q CB -0.880 27.777 28.738 -0.135 0.000 0.927 39 Q HN 0.351 nan 8.270 nan 0.000 0.450 40 E N 0.496 120.573 120.200 -0.205 0.000 2.427 40 E HA 0.003 4.352 4.350 -0.001 0.000 0.196 40 E C 0.847 177.358 176.600 -0.148 0.000 1.028 40 E CA 0.350 56.639 56.400 -0.184 0.000 0.864 40 E CB 0.177 29.733 29.700 -0.239 0.000 0.813 40 E HN 0.492 nan 8.360 nan 0.000 0.514 41 N N 0.110 118.726 118.700 -0.139 0.000 2.171 41 N HA 0.137 4.876 4.740 -0.001 0.000 0.212 41 N C 0.166 175.687 175.510 0.018 0.000 1.184 41 N CA -0.067 52.956 53.050 -0.045 0.000 0.888 41 N CB 0.947 39.435 38.487 0.002 0.000 1.038 41 N HN -0.021 nan 8.380 nan 0.000 0.517 46 D N 0.975 121.401 120.400 0.044 0.000 2.256 46 D HA 0.139 4.778 4.640 -0.001 0.000 0.250 46 D C 1.005 177.334 176.300 0.048 0.000 1.093 46 D CA -0.153 53.872 54.000 0.041 0.000 0.882 46 D CB 1.224 42.049 40.800 0.041 0.000 1.185 46 D HN 0.508 nan 8.370 nan 0.000 0.437 47 K N 1.023 121.447 120.400 0.040 0.000 2.439 47 K HA -0.030 4.289 4.320 -0.001 0.000 0.197 47 K C 1.262 177.888 176.600 0.042 0.000 1.041 47 K CA 0.638 56.948 56.287 0.038 0.000 0.970 47 K CB 0.273 32.788 32.500 0.026 0.000 0.773 47 K HN 0.049 nan 8.250 nan 0.000 0.479 48 S N -0.051 115.677 115.700 0.047 0.000 2.502 48 S HA 0.303 4.772 4.470 -0.001 0.000 0.215 48 S C 0.451 175.100 174.600 0.082 0.000 1.009 48 S CA -0.203 58.028 58.200 0.051 0.000 0.908 48 S CB 0.168 63.391 63.200 0.039 0.000 0.801 48 S HN 0.465 nan 8.310 nan 0.000 0.505 49 A N 1.733 124.605 122.820 0.087 0.000 2.395 49 A HA 0.537 4.856 4.320 -0.001 0.000 0.286 49 A C -0.854 176.829 177.584 0.165 0.000 1.193 49 A CA 0.004 52.101 52.037 0.100 0.000 0.852 49 A CB -0.341 18.700 19.000 0.068 0.000 1.118 49 A HN 0.560 nan 8.150 nan 0.000 0.524 50 Y N 2.010 122.324 120.300 0.024 0.000 2.421 50 Y HA 0.560 5.109 4.550 -0.001 0.000 0.339 50 Y C -0.446 175.469 175.900 0.026 0.000 0.996 50 Y CA -0.610 57.504 58.100 0.024 0.000 1.046 50 Y CB 1.746 40.217 38.460 0.019 0.000 1.226 50 Y HN 0.872 nan 8.280 nan 0.000 0.445 51 A N 5.629 127.976 122.820 -0.788 0.000 2.353 51 A HA 0.504 4.823 4.320 -0.001 0.000 0.299 51 A C -1.055 176.011 177.584 -0.863 0.000 1.089 51 A CA -0.694 50.960 52.037 -0.638 0.000 0.736 51 A CB 0.464 19.307 19.000 -0.261 0.000 1.195 51 A HN 0.799 nan 8.150 nan 0.000 0.447 52 D N 2.047 122.054 120.400 -0.654 0.000 2.393 52 D HA 0.134 4.774 4.640 -0.001 0.000 0.246 52 D C 1.486 177.708 176.300 -0.130 0.000 1.275 52 D CA 0.286 54.111 54.000 -0.292 0.000 0.979 52 D CB 0.277 41.078 40.800 0.002 0.000 1.101 52 D HN 0.455 nan 8.370 nan 0.000 0.505 53 S N -0.409 115.269 115.700 -0.036 0.000 2.359 53 S HA -0.185 4.285 4.470 -0.001 0.000 0.224 53 S C 1.023 175.614 174.600 -0.015 0.000 1.035 53 S CA 0.790 58.981 58.200 -0.015 0.000 1.018 53 S CB -0.587 62.619 63.200 0.010 0.000 0.876 53 S HN 0.513 nan 8.310 nan 0.000 0.448 57 A N 1.015 123.840 122.820 0.008 0.000 1.898 57 A HA -0.146 4.173 4.320 -0.001 0.000 0.216 57 A C 2.077 179.658 177.584 -0.004 0.000 1.181 57 A CA 1.954 53.997 52.037 0.010 0.000 0.620 57 A CB -0.519 18.485 19.000 0.007 0.000 0.819 57 A HN 0.375 nan 8.150 nan 0.000 0.442 58 L N -0.129 121.088 121.223 -0.010 0.000 2.017 58 L HA -0.093 4.246 4.340 -0.001 0.000 0.208 58 L C 2.705 179.563 176.870 -0.021 0.000 1.073 58 L CA 2.338 57.167 54.840 -0.018 0.000 0.745 58 L CB -0.847 41.203 42.059 -0.016 0.000 0.894 58 L HN 0.345 nan 8.230 nan 0.000 0.432 59 A N -1.155 121.661 122.820 -0.007 0.000 1.902 59 A HA -0.225 4.094 4.320 -0.001 0.000 0.217 59 A C 2.115 179.700 177.584 0.001 0.000 1.181 59 A CA 1.892 53.930 52.037 0.002 0.000 0.623 59 A CB -0.842 18.173 19.000 0.025 0.000 0.818 59 A HN 0.534 nan 8.150 nan 0.000 0.443 60 D N -0.805 119.609 120.400 0.023 0.000 2.117 60 D HA -0.076 4.563 4.640 -0.001 0.000 0.198 60 D C 2.022 178.265 176.300 -0.095 0.000 0.982 60 D CA 1.757 55.777 54.000 0.032 0.000 0.828 60 D CB -0.361 40.494 40.800 0.091 0.000 0.967 60 D HN 0.380 nan 8.370 nan 0.000 0.464 61 T N 0.945 115.444 114.554 -0.092 0.000 2.788 61 T HA -0.125 4.224 4.350 -0.001 0.000 0.268 61 T C 1.701 176.308 174.700 -0.154 0.000 1.044 61 T CA 0.963 62.981 62.100 -0.137 0.000 1.139 61 T CB -0.123 68.696 68.868 -0.083 0.000 0.867 61 T HN 0.311 nan 8.240 nan 0.000 0.454 62 E N 1.145 121.274 120.200 -0.117 0.000 2.085 62 E HA -0.151 4.198 4.350 -0.001 0.000 0.194 62 E C 2.247 178.747 176.600 -0.167 0.000 0.994 62 E CA 0.972 57.302 56.400 -0.116 0.000 0.801 62 E CB -0.131 29.519 29.700 -0.083 0.000 0.743 62 E HN 0.455 nan 8.360 nan 0.000 0.453 63 N N 0.523 119.086 118.700 -0.228 0.000 2.171 63 N HA -0.109 4.631 4.740 -0.001 0.000 0.184 63 N C 2.097 177.429 175.510 -0.297 0.000 1.021 63 N CA 0.869 53.733 53.050 -0.309 0.000 0.854 63 N CB -0.323 37.858 38.487 -0.511 0.000 0.994 63 N HN 0.011 nan 8.380 nan 0.000 0.426 64 V N 2.466 122.047 119.914 -0.554 0.000 2.231 64 V HA -0.222 3.898 4.120 -0.001 0.000 0.248 64 V C 2.467 178.412 176.094 -0.248 0.000 1.054 64 V CA 1.488 63.438 62.300 -0.583 0.000 1.015 64 V CB -0.688 30.787 31.823 -0.581 0.000 0.638 64 V HN 0.245 nan 8.190 nan 0.000 0.444 65 L N 0.013 121.123 121.223 -0.189 0.000 2.201 65 L HA -0.072 4.267 4.340 -0.001 0.000 0.212 65 L C 2.526 179.344 176.870 -0.086 0.000 1.105 65 L CA 1.211 55.981 54.840 -0.117 0.000 0.775 65 L CB -0.719 41.282 42.059 -0.097 0.000 0.913 65 L HN 0.382 nan 8.230 nan 0.000 0.440 66 A N -0.669 122.097 122.820 -0.091 0.000 2.209 66 A HA 0.010 4.330 4.320 -0.001 0.000 0.212 66 A C 1.234 178.803 177.584 -0.025 0.000 1.158 66 A CA 0.405 52.409 52.037 -0.056 0.000 0.742 66 A CB -0.282 18.679 19.000 -0.064 0.000 0.790 66 A HN 0.367 nan 8.150 nan 0.000 0.472 67 S N -0.053 115.636 115.700 -0.019 0.000 2.672 67 S HA 0.350 4.819 4.470 -0.001 0.000 0.276 67 S C -0.030 174.580 174.600 0.016 0.000 1.207 67 S CA -0.572 57.645 58.200 0.029 0.000 1.002 67 S CB 1.133 64.383 63.200 0.084 0.000 0.998 67 S HN 0.370 nan 8.310 nan 0.000 0.542 68 D N -0.343 120.076 120.400 0.031 0.000 2.366 68 D HA 0.246 4.886 4.640 -0.001 0.000 0.205 68 D C -0.224 176.091 176.300 0.024 0.000 1.022 68 D CA 0.433 54.444 54.000 0.019 0.000 0.868 68 D CB 0.291 41.103 40.800 0.020 0.000 0.953 68 D HN 0.198 nan 8.370 nan 0.000 0.514 69 L N 0.686 121.936 121.223 0.045 0.000 2.513 69 L HA 0.410 4.750 4.340 -0.001 0.000 0.261 69 L C -2.060 174.860 176.870 0.084 0.000 0.945 69 L CA -0.762 54.108 54.840 0.050 0.000 0.848 69 L CB 2.378 44.465 42.059 0.047 0.000 1.334 69 L HN -0.197 nan 8.230 nan 0.000 0.407 70 L N 5.125 126.393 121.223 0.074 0.000 2.307 70 L HA 0.789 5.128 4.340 -0.001 0.000 0.284 70 L C -1.180 175.722 176.870 0.053 0.000 1.023 70 L CA -0.603 54.304 54.840 0.111 0.000 0.810 70 L CB 1.757 43.874 42.059 0.096 0.000 1.231 70 L HN 0.505 nan 8.230 nan 0.000 0.423 71 V N 4.727 124.653 119.914 0.020 0.000 2.427 71 V HA 0.745 4.865 4.120 -0.001 0.000 0.286 71 V C 0.202 176.152 176.094 -0.239 0.000 1.034 71 V CA -0.312 61.933 62.300 -0.091 0.000 0.893 71 V CB 1.266 33.049 31.823 -0.066 0.000 0.982 71 V HN 0.875 nan 8.190 nan 0.000 0.452 72 A N 5.539 128.244 122.820 -0.191 0.000 2.356 72 A HA 0.839 5.159 4.320 -0.001 0.000 0.310 72 A C -1.242 176.246 177.584 -0.160 0.000 1.075 72 A CA -0.569 51.360 52.037 -0.180 0.000 0.746 72 A CB 1.077 20.038 19.000 -0.065 0.000 1.221 72 A HN 0.615 nan 8.150 nan 0.000 0.443 73 L N 2.897 124.017 121.223 -0.172 0.000 2.265 73 L HA 0.376 4.716 4.340 -0.001 0.000 0.288 73 L C 0.861 177.749 176.870 0.031 0.000 1.058 73 L CA 0.329 55.150 54.840 -0.031 0.000 0.809 73 L CB 0.943 43.013 42.059 0.018 0.000 1.179 73 L HN 0.802 nan 8.230 nan 0.000 0.429 74 L N 1.047 122.317 121.223 0.078 0.000 2.590 74 L HA 0.203 4.542 4.340 -0.001 0.000 0.227 74 L C 0.441 177.401 176.870 0.150 0.000 1.099 74 L CA -0.209 54.677 54.840 0.076 0.000 0.872 74 L CB 0.043 42.110 42.059 0.015 0.000 1.088 74 L HN 0.573 nan 8.230 nan 0.000 0.479 75 D N 1.438 121.950 120.400 0.186 0.000 2.390 75 D HA 0.350 4.990 4.640 -0.001 0.000 0.236 75 D C 0.568 176.940 176.300 0.120 0.000 1.189 75 D CA 1.362 55.458 54.000 0.160 0.000 0.887 75 D CB 1.276 42.108 40.800 0.054 0.000 1.198 75 D HN 0.230 nan 8.370 nan 0.000 0.444 76 G N 1.088 109.952 108.800 0.106 0.000 2.340 76 G HA2 -0.050 3.909 3.960 -0.001 0.000 0.527 76 G HA3 -0.050 3.909 3.960 -0.001 0.000 0.527 76 G C -2.247 172.763 174.900 0.184 0.000 1.381 76 G CA -0.607 44.560 45.100 0.111 0.000 1.001 76 G HN 0.223 nan 8.290 nan 0.000 0.626 77 P HA 0.026 nan 4.420 nan 0.000 0.218 77 P C 0.942 178.384 177.300 0.237 0.000 1.148 77 P CA 2.219 65.455 63.100 0.227 0.000 0.822 77 P CB -0.078 31.705 31.700 0.137 0.000 0.784 78 T N -3.489 111.166 114.554 0.169 0.000 2.896 78 T HA 0.557 4.907 4.350 -0.001 0.000 0.297 78 T C 0.019 174.787 174.700 0.114 0.000 1.108 78 T CA -0.990 61.184 62.100 0.125 0.000 1.004 78 T CB 1.300 70.225 68.868 0.094 0.000 1.159 78 T HN -0.171 nan 8.240 nan 0.000 0.499 79 I N 2.444 123.058 120.570 0.073 0.000 2.668 79 I HA 0.034 4.203 4.170 -0.001 0.000 0.285 79 I C 1.116 177.279 176.117 0.076 0.000 1.168 79 I CA -0.100 61.236 61.300 0.059 0.000 1.424 79 I CB 0.248 38.253 38.000 0.009 0.000 1.377 79 I HN 0.749 nan 8.210 nan 0.000 0.560 80 D N 5.553 126.010 120.400 0.096 0.000 2.533 80 D HA -0.053 4.586 4.640 -0.001 0.000 0.236 80 D C 0.917 177.277 176.300 0.101 0.000 1.137 80 D CA 0.247 54.318 54.000 0.119 0.000 0.867 80 D CB 1.223 42.119 40.800 0.160 0.000 1.170 80 D HN 0.716 nan 8.370 nan 0.000 0.474 81 A N 4.064 126.940 122.820 0.094 0.000 1.933 81 A HA -0.067 4.252 4.320 -0.001 0.000 0.218 81 A C 2.065 179.700 177.584 0.084 0.000 1.175 81 A CA 1.751 53.833 52.037 0.075 0.000 0.628 81 A CB -0.707 18.327 19.000 0.058 0.000 0.814 81 A HN 0.722 nan 8.150 nan 0.000 0.444 82 G N -0.497 108.371 108.800 0.113 0.000 2.418 82 G HA2 -0.108 3.851 3.960 -0.001 0.000 0.217 82 G HA3 -0.108 3.851 3.960 -0.001 0.000 0.217 82 G C 1.503 176.472 174.900 0.115 0.000 1.158 82 G CA 1.230 46.404 45.100 0.125 0.000 0.771 82 G HN 0.310 nan 8.290 nan 0.000 0.545 83 V N 1.647 121.633 119.914 0.119 0.000 2.343 83 V HA -0.148 3.971 4.120 -0.001 0.000 0.247 83 V C 3.343 179.474 176.094 0.061 0.000 1.051 83 V CA 1.999 64.355 62.300 0.093 0.000 1.036 83 V CB -0.930 30.939 31.823 0.076 0.000 0.654 83 V HN 0.478 nan 8.190 nan 0.000 0.451 84 A N -0.405 122.449 122.820 0.056 0.000 1.908 84 A HA -0.247 4.073 4.320 -0.001 0.000 0.218 84 A C 2.500 180.113 177.584 0.048 0.000 1.181 84 A CA 2.462 54.525 52.037 0.043 0.000 0.627 84 A CB -0.775 18.256 19.000 0.050 0.000 0.818 84 A HN 0.506 nan 8.150 nan 0.000 0.445 85 S N -0.553 115.180 115.700 0.056 0.000 2.368 85 S HA -0.153 4.316 4.470 -0.001 0.000 0.225 85 S C 1.855 176.476 174.600 0.034 0.000 1.030 85 S CA 1.472 59.702 58.200 0.050 0.000 0.999 85 S CB -0.299 62.929 63.200 0.048 0.000 0.844 85 S HN 0.705 nan 8.310 nan 0.000 0.459 86 E N 0.649 120.867 120.200 0.029 0.000 2.110 86 E HA -0.102 4.248 4.350 -0.001 0.000 0.193 86 E C 1.934 178.532 176.600 -0.002 0.000 0.988 86 E CA 0.959 57.356 56.400 -0.005 0.000 0.804 86 E CB -0.256 29.452 29.700 0.013 0.000 0.745 86 E HN 0.477 nan 8.360 nan 0.000 0.458 87 I N 0.758 121.338 120.570 0.017 0.000 2.226 87 I HA -0.208 3.961 4.170 -0.001 0.000 0.245 87 I C 2.541 178.680 176.117 0.036 0.000 1.100 87 I CA 1.243 62.551 61.300 0.013 0.000 1.374 87 I CB -0.501 37.492 38.000 -0.013 0.000 1.057 87 I HN 0.170 nan 8.210 nan 0.000 0.413 88 G N 0.344 109.169 108.800 0.043 0.000 2.418 88 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.217 88 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.217 88 G C 1.712 176.670 174.900 0.096 0.000 1.158 88 G CA 0.907 46.059 45.100 0.086 0.000 0.771 88 G HN 0.242 nan 8.290 nan 0.000 0.545 89 V N 1.565 121.504 119.914 0.043 0.000 2.295 89 V HA -0.148 3.971 4.120 -0.001 0.000 0.246 89 V C 3.338 179.431 176.094 -0.002 0.000 1.049 89 V CA 2.103 64.409 62.300 0.010 0.000 1.024 89 V CB -0.914 30.889 31.823 -0.034 0.000 0.648 89 V HN 0.483 nan 8.190 nan 0.000 0.447 90 A N -0.804 122.014 122.820 -0.002 0.000 1.877 90 A HA -0.282 4.037 4.320 -0.001 0.000 0.216 90 A C 2.181 179.768 177.584 0.005 0.000 1.186 90 A CA 2.187 54.217 52.037 -0.013 0.000 0.620 90 A CB -0.835 18.162 19.000 -0.006 0.000 0.822 90 A HN 0.665 nan 8.150 nan 0.000 0.443 91 Y N 0.715 120.988 120.300 -0.046 0.000 2.128 91 Y HA -0.122 4.428 4.550 -0.001 0.000 0.284 91 Y C 2.580 178.460 175.900 -0.032 0.000 1.154 91 Y CA 1.486 59.559 58.100 -0.046 0.000 1.149 91 Y CB -0.594 37.827 38.460 -0.065 0.000 0.976 91 Y HN 0.287 nan 8.280 nan 0.000 0.505 92 A N 0.194 122.969 122.820 -0.075 0.000 2.019 92 A HA -0.113 4.206 4.320 -0.001 0.000 0.219 92 A C 2.006 179.491 177.584 -0.165 0.000 1.164 92 A CA 1.573 53.530 52.037 -0.133 0.000 0.644 92 A CB -0.366 18.647 19.000 0.020 0.000 0.805 92 A HN 0.373 nan 8.150 nan 0.000 0.449 93 K N -1.460 118.865 120.400 -0.126 0.000 2.404 93 K HA 0.173 4.492 4.320 -0.001 0.000 0.194 93 K C 1.025 177.550 176.600 -0.126 0.000 1.023 93 K CA 0.734 56.955 56.287 -0.109 0.000 1.094 93 K CB 0.117 32.571 32.500 -0.076 0.000 0.841 93 K HN 0.761 nan 8.250 nan 0.000 0.523 94 G N 1.942 110.635 108.800 -0.178 0.000 2.132 94 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.234 94 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.234 94 G C 0.027 174.872 174.900 -0.091 0.000 0.989 94 G CA -0.223 44.780 45.100 -0.161 0.000 0.676 94 G HN 0.256 nan 8.290 nan 0.000 0.522 95 I N 2.724 123.253 120.570 -0.069 0.000 2.315 95 I HA 0.304 4.474 4.170 -0.001 0.000 0.291 95 I C -1.498 174.613 176.117 -0.010 0.000 1.006 95 I CA -2.403 58.876 61.300 -0.035 0.000 1.265 95 I CB 1.376 39.356 38.000 -0.033 0.000 1.387 95 I HN -0.086 nan 8.210 nan 0.000 0.475 96 P HA 0.113 nan 4.420 nan 0.000 0.272 96 P C -0.778 176.534 177.300 0.021 0.000 1.230 96 P CA -0.130 62.978 63.100 0.014 0.000 0.788 96 P CB 1.130 32.837 31.700 0.011 0.000 0.949 97 V N 2.198 122.126 119.914 0.023 0.000 2.483 97 V HA 0.221 4.340 4.120 -0.001 0.000 0.297 97 V C 0.089 176.188 176.094 0.009 0.000 1.027 97 V CA -0.735 61.575 62.300 0.016 0.000 0.855 97 V CB 2.164 33.994 31.823 0.011 0.000 0.995 97 V HN 0.229 nan 8.190 nan 0.000 0.424 98 V N 4.277 124.196 119.914 0.007 0.000 2.370 98 V HA 0.815 4.934 4.120 -0.001 0.000 0.283 98 V C 0.427 176.517 176.094 -0.006 0.000 1.023 98 V CA -0.260 62.044 62.300 0.006 0.000 0.857 98 V CB 1.487 33.318 31.823 0.014 0.000 0.985 98 V HN 1.002 nan 8.190 nan 0.000 0.443 99 A N 5.194 128.014 122.820 0.000 0.000 2.355 99 A HA 0.910 5.230 4.320 -0.001 0.000 0.324 99 A C -1.152 176.457 177.584 0.041 0.000 1.117 99 A CA -0.612 51.424 52.037 -0.001 0.000 0.785 99 A CB 1.518 20.511 19.000 -0.012 0.000 1.254 99 A HN 0.782 nan 8.150 nan 0.000 0.453 100 L N 1.708 122.966 121.223 0.058 0.000 2.313 100 L HA 0.686 5.026 4.340 -0.001 0.000 0.283 100 L C -1.526 175.459 176.870 0.192 0.000 1.013 100 L CA -0.325 54.584 54.840 0.115 0.000 0.816 100 L CB 1.404 43.534 42.059 0.117 0.000 1.236 100 L HN 0.635 nan 8.230 nan 0.000 0.419 101 Y N 3.244 123.564 120.300 0.034 0.000 2.445 101 Y HA 0.335 4.885 4.550 -0.001 0.000 0.332 101 Y C 0.429 176.342 175.900 0.022 0.000 1.037 101 Y CA -0.484 57.631 58.100 0.026 0.000 1.296 101 Y CB 1.274 39.748 38.460 0.024 0.000 1.099 101 Y HN 0.754 nan 8.280 nan 0.000 0.496 102 T N -0.520 113.895 114.554 -0.231 0.000 3.060 102 T HA 0.059 4.409 4.350 -0.001 0.000 0.249 102 T C 0.359 174.815 174.700 -0.407 0.000 1.079 102 T CA -0.010 61.929 62.100 -0.268 0.000 1.013 102 T CB -0.138 68.661 68.868 -0.116 0.000 0.975 102 T HN 0.570 nan 8.240 nan 0.000 0.518 103 D N 2.988 123.028 120.400 -0.600 0.000 2.662 103 D HA -0.070 4.569 4.640 -0.001 0.000 0.233 103 D C 1.439 177.536 176.300 -0.340 0.000 1.129 103 D CA 0.638 54.360 54.000 -0.465 0.000 0.851 103 D CB 1.025 41.489 40.800 -0.560 0.000 1.152 103 D HN 0.509 nan 8.370 nan 0.000 0.507 104 S N 4.016 119.590 115.700 -0.210 0.000 2.469 104 S HA -0.149 4.321 4.470 -0.001 0.000 0.238 104 S C 1.498 176.043 174.600 -0.092 0.000 0.998 104 S CA 0.519 58.639 58.200 -0.134 0.000 0.957 104 S CB 0.027 63.165 63.200 -0.102 0.000 0.764 104 S HN 0.534 nan 8.310 nan 0.000 0.514 105 R N 1.650 122.100 120.500 -0.082 0.000 2.323 105 R HA 0.051 4.390 4.340 -0.001 0.000 0.198 105 R C 2.358 178.720 176.300 0.105 0.000 0.988 105 R CA 0.816 56.907 56.100 -0.014 0.000 1.041 105 R CB -0.273 30.048 30.300 0.034 0.000 0.926 105 R HN 0.814 nan 8.270 nan 0.000 0.476 106 Q N -0.052 119.803 119.800 0.092 0.000 2.389 106 Q HA 0.001 4.340 4.340 -0.001 0.000 0.204 106 Q C 0.121 176.284 176.000 0.272 0.000 0.944 106 Q CA 0.441 56.388 55.803 0.240 0.000 0.908 106 Q CB 0.281 29.095 28.738 0.126 0.000 1.002 106 Q HN 0.124 nan 8.270 nan 0.000 0.493 107 Q N 0.350 120.234 119.800 0.140 0.000 2.368 107 Q HA 0.370 4.709 4.340 -0.001 0.000 0.237 107 Q C 0.559 176.684 176.000 0.209 0.000 0.987 107 Q CA 0.901 56.788 55.803 0.141 0.000 0.896 107 Q CB 1.235 29.997 28.738 0.040 0.000 1.241 107 Q HN 0.491 nan 8.270 nan 0.000 0.485 108 G N -0.251 108.695 108.800 0.244 0.000 2.148 108 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.157 108 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.157 108 G C 0.794 175.951 174.900 0.427 0.000 1.012 108 G CA 0.417 45.671 45.100 0.257 0.000 0.677 108 G HN 0.666 nan 8.290 nan 0.000 0.506 109 A N 1.122 124.124 122.820 0.303 0.000 1.986 109 A HA 0.009 4.328 4.320 -0.001 0.000 0.220 109 A C 1.977 179.607 177.584 0.076 0.000 1.171 109 A CA 2.458 54.557 52.037 0.103 0.000 0.640 109 A CB -0.347 18.664 19.000 0.018 0.000 0.811 109 A HN 0.870 nan 8.150 nan 0.000 0.451 110 D N -1.151 119.279 120.400 0.049 0.000 2.340 110 D HA 0.001 4.640 4.640 -0.001 0.000 0.220 110 D C 0.329 176.555 176.300 -0.123 0.000 1.039 110 D CA 0.032 54.004 54.000 -0.047 0.000 0.866 110 D CB -1.044 39.729 40.800 -0.044 0.000 0.913 110 D HN 0.514 nan 8.370 nan 0.000 0.523 111 N N 0.267 118.962 118.700 -0.008 0.000 2.500 111 N HA 0.008 4.747 4.740 -0.001 0.000 0.236 111 N C 0.694 176.242 175.510 0.063 0.000 1.022 111 N CA -0.373 52.673 53.050 -0.007 0.000 0.935 111 N CB 0.308 38.823 38.487 0.047 0.000 1.147 111 N HN -0.064 nan 8.380 nan 0.000 0.512 112 H N 1.792 120.901 119.070 0.066 0.000 2.426 112 H HA -0.155 4.400 4.556 -0.001 0.000 0.298 112 H C 1.172 176.536 175.328 0.061 0.000 1.107 112 H CA 1.472 57.555 56.048 0.058 0.000 1.298 112 H CB 0.324 30.109 29.762 0.039 0.000 1.377 112 H HN 0.722 nan 8.280 nan 0.000 0.519 113 Q N 0.538 120.434 119.800 0.160 0.000 2.083 113 Q HA -0.082 4.258 4.340 -0.001 0.000 0.198 113 Q C 2.240 178.299 176.000 0.099 0.000 0.969 113 Q CA 0.788 56.654 55.803 0.104 0.000 0.838 113 Q CB 0.072 28.849 28.738 0.065 0.000 0.900 113 Q HN 0.412 nan 8.270 nan 0.000 0.436 114 K N 0.662 121.122 120.400 0.100 0.000 2.044 114 K HA -0.175 4.144 4.320 -0.001 0.000 0.210 114 K C 2.093 178.837 176.600 0.240 0.000 1.049 114 K CA 1.253 57.610 56.287 0.117 0.000 0.927 114 K CB -0.213 32.329 32.500 0.071 0.000 0.713 114 K HN 0.190 nan 8.250 nan 0.000 0.443 115 L N 0.652 122.030 121.223 0.258 0.000 2.056 115 L HA -0.173 4.167 4.340 -0.001 0.000 0.207 115 L C 2.326 179.281 176.870 0.142 0.000 1.078 115 L CA 0.953 55.925 54.840 0.220 0.000 0.749 115 L CB -0.466 41.705 42.059 0.187 0.000 0.901 115 L HN 0.199 nan 8.230 nan 0.000 0.433 116 D N 0.443 120.914 120.400 0.118 0.000 2.149 116 D HA -0.169 4.471 4.640 -0.001 0.000 0.198 116 D C 2.143 178.484 176.300 0.067 0.000 0.990 116 D CA 1.374 55.419 54.000 0.075 0.000 0.839 116 D CB 0.228 41.066 40.800 0.065 0.000 0.948 116 D HN 0.260 nan 8.370 nan 0.000 0.460 117 A N 0.315 123.182 122.820 0.079 0.000 2.024 117 A HA -0.116 4.204 4.320 -0.001 0.000 0.220 117 A C 2.387 180.011 177.584 0.066 0.000 1.164 117 A CA 0.728 52.802 52.037 0.062 0.000 0.643 117 A CB -0.702 18.329 19.000 0.053 0.000 0.806 117 A HN 0.356 nan 8.150 nan 0.000 0.451 118 L N -0.022 121.255 121.223 0.091 0.000 2.450 118 L HA -0.144 4.195 4.340 -0.001 0.000 0.224 118 L C 1.723 178.622 176.870 0.049 0.000 1.149 118 L CA 0.536 55.425 54.840 0.081 0.000 0.816 118 L CB -0.598 41.520 42.059 0.100 0.000 0.932 118 L HN 0.388 nan 8.230 nan 0.000 0.449 119 N N -0.429 118.296 118.700 0.041 0.000 2.459 119 N HA -0.041 4.699 4.740 -0.001 0.000 0.181 119 N C 0.579 176.102 175.510 0.022 0.000 1.046 119 N CA 0.646 53.712 53.050 0.026 0.000 0.904 119 N CB 0.177 38.677 38.487 0.022 0.000 0.964 119 N HN 0.375 nan 8.380 nan 0.000 0.444 120 E N 0.717 120.932 120.200 0.025 0.000 2.318 120 E HA 0.263 4.613 4.350 -0.001 0.000 0.265 120 E C 0.295 176.905 176.600 0.017 0.000 1.069 120 E CA -0.561 55.851 56.400 0.019 0.000 0.893 120 E CB 1.574 31.285 29.700 0.019 0.000 1.076 120 E HN 0.058 nan 8.360 nan 0.000 0.414 121 I N 1.233 121.810 120.570 0.011 0.000 2.471 121 I HA 0.061 4.230 4.170 -0.001 0.000 0.286 121 I C 0.719 176.841 176.117 0.009 0.000 1.079 121 I CA 0.379 61.684 61.300 0.007 0.000 1.398 121 I CB 0.359 38.361 38.000 0.003 0.000 1.403 121 I HN 0.632 nan 8.210 nan 0.000 0.530 122 A N 5.164 127.989 122.820 0.009 0.000 2.734 122 A HA -0.154 4.165 4.320 -0.001 0.000 0.296 122 A C 0.624 178.216 177.584 0.014 0.000 1.474 122 A CA 0.578 52.620 52.037 0.009 0.000 0.735 122 A CB -1.351 17.652 19.000 0.005 0.000 1.062 122 A HN 0.767 nan 8.150 nan 0.000 0.463 123 E N -0.638 119.575 120.200 0.022 0.000 2.876 123 E HA 0.066 4.415 4.350 -0.001 0.000 0.208 123 E C -0.007 176.612 176.600 0.032 0.000 0.981 123 E CA -0.199 56.214 56.400 0.021 0.000 1.174 123 E CB 0.044 29.756 29.700 0.021 0.000 1.047 123 E HN 0.767 nan 8.360 nan 0.000 0.477 124 N N 1.761 120.491 118.700 0.050 0.000 2.442 124 N HA -0.010 4.730 4.740 -0.001 0.000 0.265 124 N C 0.700 176.234 175.510 0.040 0.000 1.138 124 N CA 0.450 53.558 53.050 0.097 0.000 0.956 124 N CB 0.663 39.226 38.487 0.127 0.000 1.067 124 N HN -0.080 nan 8.380 nan 0.000 0.474 125 Q N 2.289 122.045 119.800 -0.073 0.000 2.319 125 Q HA 0.106 4.445 4.340 -0.001 0.000 0.202 125 Q C -0.522 175.290 176.000 -0.314 0.000 0.896 125 Q CA 0.193 55.855 55.803 -0.236 0.000 0.942 125 Q CB 0.263 28.772 28.738 -0.382 0.000 1.083 125 Q HN 0.550 nan 8.270 nan 0.000 0.510 126 F N 0.906 120.914 119.950 0.096 0.000 2.404 126 F HA 0.184 4.710 4.527 -0.001 0.000 0.358 126 F C 0.586 176.497 175.800 0.186 0.000 1.120 126 F CA -1.194 56.886 58.000 0.134 0.000 1.144 126 F CB 0.402 39.472 39.000 0.117 0.000 1.133 126 F HN 0.055 nan 8.300 nan 0.000 0.495 127 H N 3.211 122.441 119.070 0.267 0.000 2.972 127 H HA 0.059 4.615 4.556 -0.001 0.000 0.343 127 H C -1.317 174.196 175.328 0.308 0.000 1.054 127 H CA 0.140 56.343 56.048 0.258 0.000 1.412 127 H CB 0.373 30.277 29.762 0.236 0.000 1.385 127 H HN 0.566 nan 8.280 nan 0.000 0.600 128 Y N 5.264 125.281 120.300 -0.472 0.000 2.352 128 Y HA 0.408 4.957 4.550 -0.001 0.000 0.339 128 Y C -1.558 174.087 175.900 -0.426 0.000 0.992 128 Y CA -1.016 56.903 58.100 -0.302 0.000 1.100 128 Y CB 0.762 39.121 38.460 -0.168 0.000 1.192 128 Y HN 0.588 nan 8.280 nan 0.000 0.458 129 L N 5.385 126.030 121.223 -0.964 0.000 2.329 129 L HA 0.375 4.715 4.340 -0.001 0.000 0.279 129 L C -0.326 175.893 176.870 -1.086 0.000 1.014 129 L CA -1.066 53.288 54.840 -0.809 0.000 0.814 129 L CB 1.700 43.385 42.059 -0.624 0.000 1.257 129 L HN 0.698 nan 8.230 nan 0.000 0.424 130 N N 1.774 120.135 118.700 -0.565 0.000 2.411 130 N HA 0.021 4.760 4.740 -0.001 0.000 0.265 130 N C 0.770 176.153 175.510 -0.211 0.000 1.266 130 N CA 0.020 52.918 53.050 -0.253 0.000 0.889 130 N CB 0.613 39.097 38.487 -0.004 0.000 1.069 130 N HN 0.586 nan 8.380 nan 0.000 0.476 131 L N 3.286 124.437 121.223 -0.120 0.000 2.395 131 L HA -0.076 4.263 4.340 -0.001 0.000 0.218 131 L C 1.458 178.303 176.870 -0.042 0.000 1.130 131 L CA 0.349 55.130 54.840 -0.097 0.000 0.826 131 L CB -0.435 41.604 42.059 -0.033 0.000 0.941 131 L HN 0.704 nan 8.230 nan 0.000 0.451 132 Y N 1.234 121.486 120.300 -0.080 0.000 2.114 132 Y HA -0.276 4.274 4.550 -0.000 0.000 0.284 132 Y C 2.642 178.473 175.900 -0.116 0.000 1.143 132 Y CA 2.177 60.224 58.100 -0.088 0.000 1.135 132 Y CB -0.471 37.952 38.460 -0.061 0.000 0.980 132 Y HN 0.033 nan 8.280 nan 0.000 0.499 133 T N -0.195 114.277 114.554 -0.136 0.000 2.720 133 T HA -0.207 4.142 4.350 -0.001 0.000 0.268 133 T C 2.073 176.623 174.700 -0.250 0.000 1.037 133 T CA 1.832 63.810 62.100 -0.203 0.000 1.144 133 T CB -0.840 67.978 68.868 -0.083 0.000 0.864 133 T HN 0.218 nan 8.240 nan 0.000 0.444 134 V N 1.354 121.137 119.914 -0.218 0.000 2.295 134 V HA -0.101 4.018 4.120 -0.001 0.000 0.246 134 V C 2.893 178.861 176.094 -0.210 0.000 1.049 134 V CA 1.995 64.174 62.300 -0.202 0.000 1.024 134 V CB -1.352 30.348 31.823 -0.205 0.000 0.648 134 V HN 0.610 nan 8.190 nan 0.000 0.447 135 G N -0.402 108.250 108.800 -0.246 0.000 2.450 135 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.220 135 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.220 135 G C 1.573 176.275 174.900 -0.330 0.000 1.130 135 G CA 0.843 45.795 45.100 -0.247 0.000 0.760 135 G HN 0.470 nan 8.290 nan 0.000 0.557 136 L N -0.084 120.851 121.223 -0.479 0.000 2.093 136 L HA 0.001 4.341 4.340 -0.001 0.000 0.208 136 L C 2.822 179.547 176.870 -0.243 0.000 1.085 136 L CA 0.544 55.044 54.840 -0.566 0.000 0.755 136 L CB -0.345 41.322 42.059 -0.655 0.000 0.904 136 L HN 0.218 nan 8.230 nan 0.000 0.435 137 I N -0.038 120.430 120.570 -0.170 0.000 2.142 137 I HA -0.306 3.863 4.170 -0.001 0.000 0.240 137 I C 2.451 178.540 176.117 -0.047 0.000 1.078 137 I CA 1.527 62.782 61.300 -0.075 0.000 1.343 137 I CB -0.324 37.630 38.000 -0.077 0.000 1.046 137 I HN 0.172 nan 8.210 nan 0.000 0.405 138 K N 0.608 120.963 120.400 -0.073 0.000 2.283 138 K HA -0.067 4.252 4.320 -0.001 0.000 0.202 138 K C 2.036 178.623 176.600 -0.022 0.000 1.048 138 K CA 0.981 57.241 56.287 -0.044 0.000 0.948 138 K CB -0.133 32.333 32.500 -0.056 0.000 0.742 138 K HN 0.337 nan 8.250 nan 0.000 0.458 139 L N 0.537 121.744 121.223 -0.026 0.000 2.275 139 L HA -0.126 4.213 4.340 -0.001 0.000 0.215 139 L C 0.532 177.457 176.870 0.092 0.000 1.119 139 L CA 0.613 55.476 54.840 0.038 0.000 0.790 139 L CB -0.112 41.979 42.059 0.053 0.000 0.919 139 L HN 0.181 nan 8.230 nan 0.000 0.443 140 N N -0.143 118.609 118.700 0.087 0.000 2.839 140 N HA 0.424 5.163 4.740 -0.001 0.000 0.230 140 N C -0.490 175.044 175.510 0.040 0.000 1.388 140 N CA 0.603 53.691 53.050 0.063 0.000 0.747 140 N CB 0.726 39.256 38.487 0.072 0.000 1.411 140 N HN 0.211 nan 8.380 nan 0.000 0.556 141 G N 1.501 110.315 108.800 0.022 0.000 2.278 141 G HA2 0.312 4.271 3.960 -0.001 0.000 0.265 141 G HA3 0.312 4.271 3.960 -0.001 0.000 0.265 141 G C -1.759 173.144 174.900 0.006 0.000 1.329 141 G CA -0.243 44.866 45.100 0.014 0.000 1.017 141 G HN 0.753 nan 8.290 nan 0.000 0.472 142 R N -2.390 118.112 120.500 0.003 0.000 2.741 142 R HA 0.691 5.030 4.340 -0.001 0.000 0.276 142 R C -1.732 174.571 176.300 0.005 0.000 1.028 142 R CA -0.948 55.153 56.100 0.001 0.000 0.865 142 R CB 1.093 31.398 30.300 0.009 0.000 1.268 142 R HN 0.990 nan 8.270 nan 0.000 0.475 143 V N 1.735 121.655 119.914 0.010 0.000 2.417 143 V HA 0.648 4.767 4.120 -0.001 0.000 0.291 143 V C 0.091 176.219 176.094 0.057 0.000 1.024 143 V CA -0.525 61.794 62.300 0.032 0.000 0.861 143 V CB 1.284 33.119 31.823 0.021 0.000 0.985 143 V HN 0.674 nan 8.190 nan 0.000 0.436 144 V N 2.032 121.989 119.914 0.072 0.000 3.019 144 V HA 0.783 4.902 4.120 -0.001 0.000 0.317 144 V C 0.510 176.661 176.094 0.096 0.000 1.094 144 V CA -0.032 62.311 62.300 0.072 0.000 1.000 144 V CB 2.065 33.919 31.823 0.052 0.000 1.060 144 V HN 0.847 nan 8.190 nan 0.000 0.443 145 S N -0.433 115.307 115.700 0.067 0.000 2.629 145 S HA 0.423 4.893 4.470 -0.001 0.000 0.236 145 S C 0.453 175.064 174.600 0.018 0.000 1.010 145 S CA 0.273 58.492 58.200 0.033 0.000 0.981 145 S CB -0.519 62.684 63.200 0.005 0.000 0.919 145 S HN 1.741 nan 8.310 nan 0.000 0.514 146 S N 0.151 115.876 115.700 0.042 0.000 2.556 146 S HA 0.495 4.965 4.470 -0.001 0.000 0.271 146 S C 0.202 174.843 174.600 0.067 0.000 1.135 146 S CA -0.794 57.437 58.200 0.051 0.000 0.858 146 S CB 1.434 64.656 63.200 0.037 0.000 1.114 146 S HN 0.079 nan 8.310 nan 0.000 0.468 147 E N 1.048 121.301 120.200 0.088 0.000 2.085 147 E HA -0.207 4.142 4.350 -0.001 0.000 0.194 147 E C 1.653 178.274 176.600 0.035 0.000 0.994 147 E CA 1.443 57.887 56.400 0.073 0.000 0.801 147 E CB -0.111 29.646 29.700 0.096 0.000 0.743 147 E HN 0.849 nan 8.360 nan 0.000 0.453 148 E N 0.923 121.144 120.200 0.036 0.000 2.038 148 E HA -0.248 4.102 4.350 -0.001 0.000 0.195 148 E C 1.447 178.058 176.600 0.019 0.000 1.000 148 E CA 1.627 58.040 56.400 0.021 0.000 0.803 148 E CB 0.094 29.809 29.700 0.024 0.000 0.750 148 E HN 0.157 nan 8.360 nan 0.000 0.448 149 D N 0.479 120.894 120.400 0.026 0.000 2.144 149 D HA -0.152 4.488 4.640 -0.001 0.000 0.200 149 D C 2.000 178.315 176.300 0.025 0.000 0.978 149 D CA 0.523 54.538 54.000 0.025 0.000 0.833 149 D CB -0.354 40.464 40.800 0.029 0.000 0.961 149 D HN 0.188 nan 8.370 nan 0.000 0.470 150 L N 0.629 121.871 121.223 0.032 0.000 2.012 150 L HA -0.140 4.200 4.340 -0.001 0.000 0.210 150 L C 2.087 178.968 176.870 0.018 0.000 1.073 150 L CA 1.525 56.383 54.840 0.031 0.000 0.748 150 L CB -0.577 41.508 42.059 0.043 0.000 0.891 150 L HN 0.010 nan 8.230 nan 0.000 0.431 151 L N -0.757 120.470 121.223 0.007 0.000 2.056 151 L HA -0.175 4.165 4.340 -0.001 0.000 0.207 151 L C 2.594 179.464 176.870 -0.001 0.000 1.078 151 L CA 1.392 56.229 54.840 -0.006 0.000 0.749 151 L CB -0.655 41.390 42.059 -0.023 0.000 0.901 151 L HN 0.335 nan 8.230 nan 0.000 0.433 152 E N 0.728 120.931 120.200 0.004 0.000 2.077 152 E HA -0.282 4.067 4.350 -0.001 0.000 0.193 152 E C 1.945 178.550 176.600 0.008 0.000 0.989 152 E CA 1.561 57.964 56.400 0.005 0.000 0.800 152 E CB 0.024 29.729 29.700 0.007 0.000 0.746 152 E HN 0.355 nan 8.360 nan 0.000 0.452 153 E N 0.155 120.362 120.200 0.012 0.000 2.072 153 E HA -0.095 4.255 4.350 -0.001 0.000 0.191 153 E C 1.998 178.606 176.600 0.013 0.000 0.985 153 E CA 1.415 57.823 56.400 0.013 0.000 0.801 153 E CB -0.338 29.372 29.700 0.017 0.000 0.750 153 E HN 0.443 nan 8.360 nan 0.000 0.452 154 I N 0.257 120.836 120.570 0.014 0.000 2.286 154 I HA -0.249 3.920 4.170 -0.001 0.000 0.248 154 I C 2.471 178.594 176.117 0.009 0.000 1.115 154 I CA 1.182 62.491 61.300 0.015 0.000 1.392 154 I CB -0.318 37.692 38.000 0.017 0.000 1.065 154 I HN 0.138 nan 8.210 nan 0.000 0.418 155 K N 0.703 121.106 120.400 0.005 0.000 2.026 155 K HA -0.201 4.118 4.320 -0.001 0.000 0.208 155 K C 2.198 178.801 176.600 0.004 0.000 1.048 155 K CA 1.283 57.571 56.287 0.002 0.000 0.929 155 K CB 0.039 32.538 32.500 -0.001 0.000 0.713 155 K HN 0.207 nan 8.250 nan 0.000 0.439 156 Q N 0.112 119.915 119.800 0.005 0.000 2.297 156 Q HA -0.157 4.182 4.340 -0.001 0.000 0.208 156 Q C 1.460 177.464 176.000 0.006 0.000 0.981 156 Q CA 1.288 57.094 55.803 0.005 0.000 0.876 156 Q CB -0.006 28.736 28.738 0.006 0.000 0.921 156 Q HN 0.318 nan 8.270 nan 0.000 0.446 157 R N -0.327 120.178 120.500 0.008 0.000 2.334 157 R HA 0.251 4.590 4.340 -0.001 0.000 0.216 157 R C 0.676 176.981 176.300 0.009 0.000 0.905 157 R CA -0.180 55.926 56.100 0.009 0.000 1.064 157 R CB 0.369 30.677 30.300 0.012 0.000 1.046 157 R HN 0.119 nan 8.270 nan 0.000 0.508 158 L N 0.000 121.227 121.223 0.007 0.000 2.949 158 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 158 L CA 0.000 54.844 54.840 0.006 0.000 0.813 158 L CB 0.000 42.062 42.059 0.004 0.000 0.961 158 L HN 0.000 nan 8.230 nan 0.000 0.502