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 2dxb_1_Q DATA FIRST_RESID 4 DATA SEQUENCE SIREEVHRHL GTVALMQPAL HQQTHAPAPT EITHTLFRAY TRVPHDVGGE DATA SEQUENCE ADVPIEYHEK EEEIWELNTF ATCECLAWRG VWTAEERRRK QNCDVGQTVY DATA SEQUENCE LGMPYYGRWL LTAARILVDK QFVTLTELHN KIVEMRERVA SGQGLGEYLP DATA SEQUENCE P 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.603 174.600 0.005 0.000 1.055 4 S CA 0.000 58.206 58.200 0.009 0.000 1.107 4 S CB 0.000 63.212 63.200 0.020 0.000 0.593 5 I N 3.739 124.306 120.570 -0.005 0.000 2.202 5 I HA -0.109 4.061 4.170 -0.000 0.000 0.242 5 I C 2.531 178.629 176.117 -0.032 0.000 1.091 5 I CA 0.645 61.932 61.300 -0.022 0.000 1.368 5 I CB -0.222 37.760 38.000 -0.029 0.000 1.058 5 I HN 0.562 nan 8.210 nan 0.000 0.410 6 R N 1.058 121.550 120.500 -0.014 0.000 2.105 6 R HA -0.161 4.179 4.340 -0.000 0.000 0.239 6 R C 2.000 178.323 176.300 0.038 0.000 1.135 6 R CA 1.298 57.387 56.100 -0.018 0.000 0.967 6 R CB -0.800 29.538 30.300 0.065 0.000 0.861 6 R HN 0.510 nan 8.270 nan 0.000 0.442 7 E N 0.393 120.638 120.200 0.076 0.000 2.077 7 E HA -0.203 4.146 4.350 -0.000 0.000 0.193 7 E C 1.912 178.553 176.600 0.069 0.000 0.989 7 E CA 1.098 57.558 56.400 0.100 0.000 0.800 7 E CB -0.026 29.711 29.700 0.063 0.000 0.746 7 E HN 0.435 nan 8.360 nan 0.000 0.452 8 E N 0.321 120.536 120.200 0.025 0.000 2.106 8 E HA -0.147 4.203 4.350 -0.000 0.000 0.192 8 E C 2.029 178.636 176.600 0.010 0.000 0.984 8 E CA 0.680 57.091 56.400 0.018 0.000 0.806 8 E CB 0.244 29.941 29.700 -0.006 0.000 0.750 8 E HN 0.020 nan 8.360 nan 0.000 0.458 9 V N 1.134 121.009 119.914 -0.065 0.000 2.261 9 V HA -0.264 3.856 4.120 -0.000 0.000 0.246 9 V C 2.216 178.249 176.094 -0.102 0.000 1.047 9 V CA 2.051 64.269 62.300 -0.136 0.000 1.015 9 V CB -0.626 31.025 31.823 -0.288 0.000 0.642 9 V HN 0.452 nan 8.190 nan 0.000 0.446 10 H N -0.361 118.739 119.070 0.050 0.000 2.423 10 H HA -0.079 4.477 4.556 -0.000 0.000 0.297 10 H C 2.453 177.808 175.328 0.045 0.000 1.075 10 H CA 1.653 57.726 56.048 0.042 0.000 1.342 10 H CB -0.124 29.651 29.762 0.021 0.000 1.395 10 H HN 0.325 nan 8.280 nan 0.000 0.530 11 R N -0.042 120.546 120.500 0.147 0.000 2.092 11 R HA -0.154 4.186 4.340 -0.000 0.000 0.231 11 R C 2.220 178.575 176.300 0.091 0.000 1.119 11 R CA 1.338 57.497 56.100 0.099 0.000 0.970 11 R CB -0.117 30.230 30.300 0.079 0.000 0.864 11 R HN 0.327 nan 8.270 nan 0.000 0.440 12 H N 0.412 119.487 119.070 0.008 0.000 2.293 12 H HA -0.076 4.480 4.556 -0.000 0.000 0.300 12 H C 1.923 177.253 175.328 0.003 0.000 1.082 12 H CA 2.130 58.176 56.048 -0.004 0.000 1.308 12 H CB -0.265 29.483 29.762 -0.024 0.000 1.375 12 H HN 0.126 nan 8.280 nan 0.000 0.495 13 L N -0.604 120.646 121.223 0.045 0.000 2.127 13 L HA -0.135 4.205 4.340 -0.000 0.000 0.211 13 L C 2.708 179.555 176.870 -0.039 0.000 1.089 13 L CA 1.168 56.005 54.840 -0.005 0.000 0.757 13 L CB -0.644 41.459 42.059 0.073 0.000 0.899 13 L HN 0.512 nan 8.230 nan 0.000 0.434 14 G N -1.159 107.635 108.800 -0.010 0.000 2.408 14 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.215 14 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.215 14 G C 1.576 176.447 174.900 -0.049 0.000 1.156 14 G CA 0.924 46.015 45.100 -0.015 0.000 0.793 14 G HN 0.255 nan 8.290 nan 0.000 0.535 15 T N 1.420 115.927 114.554 -0.077 0.000 2.777 15 T HA -0.131 4.219 4.350 -0.000 0.000 0.266 15 T C 2.668 177.292 174.700 -0.126 0.000 1.040 15 T CA 1.631 63.677 62.100 -0.090 0.000 1.141 15 T CB -0.387 68.430 68.868 -0.085 0.000 0.868 15 T HN 0.303 nan 8.240 nan 0.000 0.444 16 V N 0.697 120.484 119.914 -0.213 0.000 2.867 16 V HA 0.059 4.179 4.120 -0.000 0.000 0.260 16 V C 2.586 178.622 176.094 -0.097 0.000 1.099 16 V CA 1.186 63.377 62.300 -0.182 0.000 1.122 16 V CB -1.556 30.119 31.823 -0.246 0.000 0.708 16 V HN 0.416 nan 8.190 nan 0.000 0.490 17 A N 0.891 123.664 122.820 -0.077 0.000 1.972 17 A HA 0.013 4.333 4.320 -0.000 0.000 0.219 17 A C 2.177 179.738 177.584 -0.037 0.000 1.169 17 A CA 1.899 53.909 52.037 -0.045 0.000 0.635 17 A CB -0.610 18.370 19.000 -0.033 0.000 0.810 17 A HN 0.595 nan 8.150 nan 0.000 0.446 18 L N -1.370 119.827 121.223 -0.042 0.000 2.265 18 L HA -0.102 4.238 4.340 -0.000 0.000 0.215 18 L C 2.111 178.959 176.870 -0.037 0.000 1.117 18 L CA 1.035 55.854 54.840 -0.035 0.000 0.782 18 L CB -0.389 41.649 42.059 -0.034 0.000 0.914 18 L HN 0.424 nan 8.230 nan 0.000 0.441 19 M N -0.978 118.598 119.600 -0.041 0.000 2.431 19 M HA 0.071 4.551 4.480 -0.000 0.000 0.237 19 M C 0.437 176.721 176.300 -0.026 0.000 1.130 19 M CA -0.238 55.041 55.300 -0.035 0.000 1.002 19 M CB 0.150 32.727 32.600 -0.037 0.000 1.524 19 M HN -0.003 nan 8.290 nan 0.000 0.482 20 Q N 3.171 122.957 119.800 -0.024 0.000 2.264 20 Q HA 0.096 4.436 4.340 -0.000 0.000 0.296 20 Q C -2.260 173.736 176.000 -0.006 0.000 1.103 20 Q CA -0.645 55.150 55.803 -0.014 0.000 0.967 20 Q CB 0.103 28.835 28.738 -0.010 0.000 1.090 20 Q HN 0.079 nan 8.270 nan 0.000 0.379 21 P HA 0.362 nan 4.420 nan 0.000 0.269 21 P C -1.515 175.795 177.300 0.016 0.000 1.215 21 P CA 0.013 63.116 63.100 0.005 0.000 0.780 21 P CB 1.070 32.773 31.700 0.006 0.000 0.898 22 A N 1.610 124.446 122.820 0.027 0.000 2.601 22 A HA 0.540 4.860 4.320 -0.000 0.000 0.291 22 A C -1.650 175.972 177.584 0.064 0.000 1.075 22 A CA -0.678 51.387 52.037 0.046 0.000 0.671 22 A CB 0.744 19.783 19.000 0.064 0.000 1.277 22 A HN 0.408 nan 8.150 nan 0.000 0.417 23 L N 2.212 123.473 121.223 0.064 0.000 2.287 23 L HA 0.316 4.656 4.340 -0.000 0.000 0.280 23 L C -0.277 176.648 176.870 0.091 0.000 1.055 23 L CA -0.371 54.508 54.840 0.065 0.000 0.863 23 L CB 0.450 42.531 42.059 0.037 0.000 1.245 23 L HN 0.826 nan 8.230 nan 0.000 0.432 24 H N 3.728 122.805 119.070 0.013 0.000 2.820 24 H HA 0.158 4.714 4.556 -0.000 0.000 0.278 24 H C -0.272 175.067 175.328 0.018 0.000 1.142 24 H CA -0.056 56.000 56.048 0.013 0.000 1.346 24 H CB 0.697 30.468 29.762 0.014 0.000 1.438 24 H HN 0.504 nan 8.280 nan 0.000 0.473 25 Q N 5.247 124.914 119.800 -0.222 0.000 2.431 25 Q HA 0.190 4.530 4.340 -0.000 0.000 0.249 25 Q C -0.688 175.159 176.000 -0.256 0.000 1.025 25 Q CA -0.877 54.834 55.803 -0.153 0.000 0.835 25 Q CB 0.627 29.322 28.738 -0.070 0.000 1.207 25 Q HN 0.732 nan 8.270 nan 0.000 0.490 26 Q N 1.882 121.562 119.800 -0.200 0.000 2.364 26 Q HA 0.120 4.460 4.340 -0.000 0.000 0.267 26 Q C -0.209 175.616 176.000 -0.291 0.000 0.999 26 Q CA 0.300 55.953 55.803 -0.249 0.000 0.886 26 Q CB 0.742 29.425 28.738 -0.092 0.000 1.243 26 Q HN 0.595 nan 8.270 nan 0.000 0.415 27 T N -0.724 113.604 114.554 -0.377 0.000 2.758 27 T HA 0.292 4.642 4.350 -0.000 0.000 0.285 27 T C -0.302 174.126 174.700 -0.453 0.000 0.981 27 T CA -0.833 61.102 62.100 -0.275 0.000 0.965 27 T CB 0.641 69.445 68.868 -0.107 0.000 0.927 27 T HN 0.510 nan 8.240 nan 0.000 0.448 28 H N 2.724 121.788 119.070 -0.010 0.000 2.317 28 H HA 0.512 5.068 4.556 -0.000 0.000 0.231 28 H C 0.855 176.170 175.328 -0.022 0.000 1.442 28 H CA -0.147 55.894 56.048 -0.012 0.000 1.336 28 H CB 0.229 29.990 29.762 -0.002 0.000 1.533 28 H HN 1.161 nan 8.280 nan 0.000 0.522 29 A N 2.133 124.964 122.820 0.018 0.000 2.303 29 A HA -0.157 4.162 4.320 -0.000 0.000 0.286 29 A C -2.121 175.466 177.584 0.004 0.000 1.429 29 A CA -0.545 51.486 52.037 -0.010 0.000 0.738 29 A CB -1.868 17.137 19.000 0.008 0.000 1.149 29 A HN 0.365 nan 8.150 nan 0.000 0.364 30 P HA 0.485 nan 4.420 nan 0.000 0.271 30 P C 0.598 177.903 177.300 0.008 0.000 1.233 30 P CA 0.326 63.433 63.100 0.011 0.000 0.789 30 P CB 0.516 32.223 31.700 0.013 0.000 0.951 31 A N 2.794 125.624 122.820 0.018 0.000 2.332 31 A HA 0.318 4.638 4.320 -0.000 0.000 0.258 31 A C -1.339 176.258 177.584 0.022 0.000 1.087 31 A CA -0.950 51.097 52.037 0.016 0.000 0.802 31 A CB -0.918 18.093 19.000 0.017 0.000 1.042 31 A HN 0.412 nan 8.150 nan 0.000 0.489 32 P HA -0.183 nan 4.420 nan 0.000 0.217 32 P C 1.397 178.718 177.300 0.035 0.000 1.151 32 P CA 2.352 65.471 63.100 0.031 0.000 0.849 32 P CB -0.171 31.543 31.700 0.023 0.000 0.787 33 T N -3.580 110.990 114.554 0.027 0.000 3.155 33 T HA -0.044 4.306 4.350 -0.000 0.000 0.264 33 T C 1.136 175.857 174.700 0.035 0.000 1.160 33 T CA 0.789 62.905 62.100 0.027 0.000 1.075 33 T CB -0.504 68.376 68.868 0.019 0.000 0.921 33 T HN 0.082 nan 8.240 nan 0.000 0.533 34 E N 0.245 120.471 120.200 0.043 0.000 2.481 34 E HA 0.286 4.636 4.350 -0.000 0.000 0.198 34 E C -0.254 176.391 176.600 0.074 0.000 1.027 34 E CA -0.126 56.304 56.400 0.051 0.000 0.900 34 E CB 0.266 29.993 29.700 0.045 0.000 0.993 34 E HN 0.497 nan 8.360 nan 0.000 0.482 35 I N 2.163 122.785 120.570 0.087 0.000 2.307 35 I HA 0.049 4.219 4.170 -0.000 0.000 0.289 35 I C 0.697 176.890 176.117 0.127 0.000 1.021 35 I CA -0.369 61.011 61.300 0.134 0.000 1.224 35 I CB 1.146 39.249 38.000 0.172 0.000 1.376 35 I HN -0.168 nan 8.210 nan 0.000 0.470 36 T N 0.894 115.523 114.554 0.125 0.000 2.816 36 T HA 0.165 4.515 4.350 -0.000 0.000 0.282 36 T C 1.257 176.053 174.700 0.160 0.000 0.993 36 T CA -0.115 62.054 62.100 0.115 0.000 0.994 36 T CB 0.692 69.613 68.868 0.088 0.000 1.025 36 T HN 0.654 nan 8.240 nan 0.000 0.529 37 H N 0.536 119.647 119.070 0.069 0.000 2.387 37 H HA -0.051 4.505 4.556 -0.000 0.000 0.299 37 H C 1.973 177.387 175.328 0.142 0.000 1.090 37 H CA 2.579 58.680 56.048 0.089 0.000 1.332 37 H CB -0.892 28.889 29.762 0.031 0.000 1.386 37 H HN 0.707 nan 8.280 nan 0.000 0.516 38 T N 0.799 115.340 114.554 -0.022 0.000 2.720 38 T HA -0.140 4.210 4.350 -0.000 0.000 0.268 38 T C 2.237 176.888 174.700 -0.082 0.000 1.037 38 T CA 1.571 63.620 62.100 -0.084 0.000 1.144 38 T CB -0.313 68.550 68.868 -0.009 0.000 0.864 38 T HN 0.258 nan 8.240 nan 0.000 0.444 39 L N -0.419 120.806 121.223 0.003 0.000 2.109 39 L HA 0.063 4.403 4.340 -0.000 0.000 0.207 39 L C 2.233 179.174 176.870 0.118 0.000 1.086 39 L CA 0.947 55.796 54.840 0.015 0.000 0.760 39 L CB -0.457 41.680 42.059 0.131 0.000 0.910 39 L HN 0.202 nan 8.230 nan 0.000 0.437 40 F N 0.891 120.853 119.950 0.020 0.000 2.134 40 F HA -0.247 4.280 4.527 -0.000 0.000 0.299 40 F C 2.801 178.585 175.800 -0.027 0.000 1.097 40 F CA 1.628 59.655 58.000 0.046 0.000 1.264 40 F CB -0.146 38.870 39.000 0.026 0.000 1.001 40 F HN -0.121 nan 8.300 nan 0.000 0.479 41 R N 0.268 120.750 120.500 -0.030 0.000 2.075 41 R HA -0.101 4.239 4.340 -0.000 0.000 0.232 41 R C 2.344 178.550 176.300 -0.157 0.000 1.126 41 R CA 1.248 57.272 56.100 -0.127 0.000 0.963 41 R CB -0.610 29.566 30.300 -0.206 0.000 0.858 41 R HN 0.354 nan 8.270 nan 0.000 0.435 42 A N -0.169 122.544 122.820 -0.178 0.000 1.933 42 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 42 A C 1.756 179.184 177.584 -0.260 0.000 1.175 42 A CA 1.083 52.979 52.037 -0.235 0.000 0.628 42 A CB -0.604 18.205 19.000 -0.318 0.000 0.814 42 A HN 0.455 nan 8.150 nan 0.000 0.444 43 Y N 0.686 120.885 120.300 -0.168 0.000 2.337 43 Y HA -0.075 4.475 4.550 -0.000 0.000 0.293 43 Y C 2.829 178.585 175.900 -0.240 0.000 1.123 43 Y CA 1.581 59.570 58.100 -0.185 0.000 1.201 43 Y CB -0.492 37.857 38.460 -0.184 0.000 1.011 43 Y HN 0.457 nan 8.280 nan 0.000 0.545 44 T N -0.928 113.506 114.554 -0.198 0.000 3.107 44 T HA 0.090 4.440 4.350 -0.000 0.000 0.249 44 T C 0.760 175.366 174.700 -0.157 0.000 1.096 44 T CA -0.557 61.392 62.100 -0.251 0.000 1.012 44 T CB -0.480 68.099 68.868 -0.483 0.000 0.977 44 T HN 0.233 nan 8.240 nan 0.000 0.527 45 R N 1.426 121.851 120.500 -0.126 0.000 2.827 45 R HA 0.361 4.701 4.340 -0.000 0.000 0.269 45 R C -0.118 176.119 176.300 -0.105 0.000 1.048 45 R CA -0.612 55.431 56.100 -0.094 0.000 1.173 45 R CB -0.017 30.232 30.300 -0.085 0.000 1.070 45 R HN 0.146 nan 8.270 nan 0.000 0.498 46 V N -1.250 118.607 119.914 -0.094 0.000 2.406 46 V HA 0.228 4.348 4.120 -0.000 0.000 0.272 46 V C -1.983 174.007 176.094 -0.174 0.000 1.043 46 V CA -2.205 59.988 62.300 -0.177 0.000 0.915 46 V CB 1.169 32.864 31.823 -0.212 0.000 0.988 46 V HN 0.686 nan 8.190 nan 0.000 0.466 47 P HA -0.206 nan 4.420 nan 0.000 0.217 47 P C 1.356 178.331 177.300 -0.541 0.000 1.148 47 P CA 2.351 65.190 63.100 -0.434 0.000 0.834 47 P CB -0.211 31.119 31.700 -0.616 0.000 0.783 48 H N -2.823 115.887 119.070 -0.599 0.000 2.524 48 H HA 0.043 4.599 4.556 -0.000 0.000 0.282 48 H C 0.496 175.772 175.328 -0.087 0.000 1.016 48 H CA -0.091 55.759 56.048 -0.330 0.000 1.270 48 H CB -0.359 29.291 29.762 -0.187 0.000 1.394 48 H HN -0.027 nan 8.280 nan 0.000 0.568 49 D N 2.370 122.863 120.400 0.154 0.000 2.508 49 D HA -0.008 4.632 4.640 -0.000 0.000 0.224 49 D C 1.222 177.531 176.300 0.015 0.000 1.171 49 D CA -0.168 53.836 54.000 0.007 0.000 1.006 49 D CB 0.730 41.557 40.800 0.046 0.000 1.073 49 D HN 0.409 nan 8.370 nan 0.000 0.513 50 V N 1.158 121.088 119.914 0.027 0.000 3.578 50 V HA 0.469 4.589 4.120 -0.000 0.000 0.290 50 V C 1.128 177.235 176.094 0.023 0.000 1.376 50 V CA 0.058 62.385 62.300 0.045 0.000 1.083 50 V CB -0.166 31.716 31.823 0.099 0.000 0.911 50 V HN 0.335 nan 8.190 nan 0.000 0.433 51 G N 0.550 109.350 108.800 0.001 0.000 2.272 51 G HA2 0.426 4.386 3.960 -0.000 0.000 0.247 51 G HA3 0.426 4.386 3.960 -0.000 0.000 0.247 51 G C 1.182 176.081 174.900 -0.001 0.000 1.272 51 G CA 0.630 45.728 45.100 -0.004 0.000 0.921 51 G HN 1.604 nan 8.290 nan 0.000 0.495 52 G N 1.755 110.557 108.800 0.004 0.000 2.232 52 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.226 52 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.226 52 G C 0.327 175.230 174.900 0.006 0.000 0.996 52 G CA 0.239 45.341 45.100 0.003 0.000 0.626 52 G HN 0.779 nan 8.290 nan 0.000 0.509 53 E N 1.227 121.433 120.200 0.010 0.000 2.384 53 E HA 0.497 4.847 4.350 -0.000 0.000 0.266 53 E C 0.851 177.458 176.600 0.013 0.000 1.012 53 E CA 0.109 56.516 56.400 0.011 0.000 0.901 53 E CB 0.952 30.662 29.700 0.018 0.000 0.967 53 E HN 0.713 nan 8.360 nan 0.000 0.435 54 A N 3.481 126.306 122.820 0.009 0.000 2.462 54 A HA 0.143 4.463 4.320 -0.000 0.000 0.243 54 A C -0.071 177.519 177.584 0.010 0.000 1.076 54 A CA 0.121 52.163 52.037 0.008 0.000 0.773 54 A CB 0.451 19.453 19.000 0.004 0.000 1.010 54 A HN 0.624 nan 8.150 nan 0.000 0.493 55 D N -0.270 120.136 120.400 0.009 0.000 2.599 55 D HA 0.438 5.078 4.640 -0.000 0.000 0.252 55 D C -0.468 175.830 176.300 -0.003 0.000 1.232 55 D CA 0.013 54.018 54.000 0.007 0.000 0.819 55 D CB 2.103 42.913 40.800 0.017 0.000 1.401 55 D HN 0.679 nan 8.370 nan 0.000 0.429 56 V N -0.586 119.319 119.914 -0.015 0.000 3.262 56 V HA 0.806 4.926 4.120 -0.000 0.000 0.313 56 V C -2.369 173.691 176.094 -0.057 0.000 1.070 56 V CA -1.216 61.067 62.300 -0.029 0.000 1.049 56 V CB 0.517 32.323 31.823 -0.029 0.000 1.157 56 V HN 0.440 nan 8.190 nan 0.000 0.454 57 P HA 0.559 nan 4.420 nan 0.000 0.285 57 P C -0.882 176.311 177.300 -0.179 0.000 1.259 57 P CA -0.266 62.759 63.100 -0.125 0.000 0.794 57 P CB 0.824 32.471 31.700 -0.088 0.000 0.940 58 I N -1.153 119.219 120.570 -0.329 0.000 2.769 58 I HA 0.475 4.645 4.170 -0.000 0.000 0.298 58 I C -0.519 175.309 176.117 -0.481 0.000 1.128 58 I CA -1.466 59.638 61.300 -0.327 0.000 1.031 58 I CB 2.124 39.959 38.000 -0.273 0.000 1.235 58 I HN 0.345 nan 8.210 nan 0.000 0.423 59 E N 4.723 124.759 120.200 -0.274 0.000 2.159 59 E HA 0.145 4.495 4.350 -0.000 0.000 0.272 59 E C -1.264 175.231 176.600 -0.175 0.000 1.138 59 E CA -0.326 55.951 56.400 -0.204 0.000 0.915 59 E CB 0.193 29.838 29.700 -0.092 0.000 1.028 59 E HN 0.455 nan 8.360 nan 0.000 0.423 60 Y N 3.733 123.992 120.300 -0.069 0.000 2.610 60 Y HA 0.081 4.631 4.550 -0.000 0.000 0.332 60 Y C 0.566 176.414 175.900 -0.086 0.000 1.201 60 Y CA 0.319 58.333 58.100 -0.142 0.000 1.465 60 Y CB 0.250 38.633 38.460 -0.129 0.000 1.283 60 Y HN 0.580 nan 8.280 nan 0.000 0.563 61 H N -0.885 118.263 119.070 0.130 0.000 2.834 61 H HA 0.622 5.178 4.556 -0.000 0.000 0.369 61 H C -0.955 174.383 175.328 0.016 0.000 1.174 61 H CA -1.228 54.848 56.048 0.047 0.000 1.165 61 H CB 1.094 30.867 29.762 0.018 0.000 1.820 61 H HN 0.419 nan 8.280 nan 0.000 0.558 62 E N 0.564 120.901 120.200 0.228 0.000 2.292 62 E HA 0.345 4.695 4.350 -0.000 0.000 0.258 62 E C -0.716 175.994 176.600 0.182 0.000 1.115 62 E CA -0.830 55.645 56.400 0.126 0.000 0.929 62 E CB 1.875 31.601 29.700 0.042 0.000 1.161 62 E HN 0.621 nan 8.360 nan 0.000 0.453 63 K N 0.961 121.406 120.400 0.076 0.000 2.535 63 K HA 0.189 4.509 4.320 -0.000 0.000 0.251 63 K C -0.984 175.608 176.600 -0.015 0.000 0.942 63 K CA -0.367 55.940 56.287 0.033 0.000 0.798 63 K CB 1.444 33.979 32.500 0.059 0.000 1.267 63 K HN 0.326 nan 8.250 nan 0.000 0.434 64 E N 2.035 122.219 120.200 -0.026 0.000 2.398 64 E HA -0.044 4.306 4.350 -0.000 0.000 0.263 64 E C -0.542 176.022 176.600 -0.061 0.000 1.046 64 E CA 0.022 56.398 56.400 -0.040 0.000 0.908 64 E CB 0.968 30.650 29.700 -0.031 0.000 0.963 64 E HN 0.427 nan 8.360 nan 0.000 0.431 65 E N 2.421 122.570 120.200 -0.085 0.000 2.313 65 E HA -0.007 4.343 4.350 -0.000 0.000 0.276 65 E C -0.433 176.071 176.600 -0.160 0.000 1.031 65 E CA -0.417 55.898 56.400 -0.142 0.000 0.857 65 E CB 0.693 30.299 29.700 -0.157 0.000 1.040 65 E HN 0.296 nan 8.360 nan 0.000 0.408 66 E N 4.118 124.156 120.200 -0.271 0.000 2.349 66 E HA 0.022 4.372 4.350 -0.000 0.000 0.265 66 E C 1.356 177.823 176.600 -0.221 0.000 1.064 66 E CA -0.330 55.919 56.400 -0.251 0.000 0.886 66 E CB 0.904 30.300 29.700 -0.506 0.000 1.036 66 E HN 0.595 nan 8.360 nan 0.000 0.413 67 I N 1.693 122.273 120.570 0.017 0.000 2.163 67 I HA -0.281 3.889 4.170 -0.000 0.000 0.243 67 I C 2.390 178.619 176.117 0.187 0.000 1.085 67 I CA 1.464 62.833 61.300 0.115 0.000 1.347 67 I CB -1.023 37.128 38.000 0.252 0.000 1.044 67 I HN 0.749 nan 8.210 nan 0.000 0.408 68 W N 2.122 123.568 121.300 0.243 0.000 2.425 68 W HA -0.108 4.552 4.660 -0.000 0.000 0.277 68 W C 1.760 178.265 176.519 -0.024 0.000 1.231 68 W CA 0.605 58.045 57.345 0.158 0.000 1.248 68 W CB -1.122 28.311 29.460 -0.044 0.000 1.117 68 W HN 0.240 nan 8.180 nan 0.000 0.568 69 E N 1.178 120.827 120.200 -0.917 0.000 2.072 69 E HA -0.177 4.173 4.350 -0.000 0.000 0.191 69 E C 2.459 178.563 176.600 -0.827 0.000 0.985 69 E CA 1.229 56.884 56.400 -1.242 0.000 0.801 69 E CB -0.473 28.413 29.700 -1.357 0.000 0.750 69 E HN 0.194 nan 8.360 nan 0.000 0.452 70 L N 1.464 122.413 121.223 -0.455 0.000 2.046 70 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 70 L C 1.817 178.653 176.870 -0.057 0.000 1.077 70 L CA 1.283 55.994 54.840 -0.215 0.000 0.747 70 L CB -0.242 41.748 42.059 -0.116 0.000 0.896 70 L HN 0.162 nan 8.230 nan 0.000 0.432 71 N N -0.606 118.093 118.700 -0.000 0.000 2.244 71 N HA -0.141 4.599 4.740 -0.000 0.000 0.183 71 N C 1.673 177.252 175.510 0.115 0.000 1.016 71 N CA 1.781 54.887 53.050 0.093 0.000 0.866 71 N CB -0.303 38.295 38.487 0.185 0.000 0.980 71 N HN 0.343 nan 8.380 nan 0.000 0.430 72 T N 0.801 115.413 114.554 0.097 0.000 2.737 72 T HA -0.082 4.268 4.350 -0.000 0.000 0.265 72 T C 1.620 176.436 174.700 0.194 0.000 1.038 72 T CA 0.575 62.785 62.100 0.183 0.000 1.144 72 T CB -0.378 68.630 68.868 0.235 0.000 0.866 72 T HN 0.174 nan 8.240 nan 0.000 0.434 73 F N 2.387 122.250 119.950 -0.146 0.000 2.126 73 F HA -0.044 4.483 4.527 -0.000 0.000 0.299 73 F C 2.410 178.280 175.800 0.116 0.000 1.096 73 F CA 0.991 58.956 58.000 -0.059 0.000 1.255 73 F CB -0.771 38.081 39.000 -0.246 0.000 0.997 73 F HN 0.140 nan 8.300 nan 0.000 0.479 74 A N -0.736 122.078 122.820 -0.009 0.000 1.933 74 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 74 A C 2.218 179.816 177.584 0.023 0.000 1.175 74 A CA 2.186 54.196 52.037 -0.045 0.000 0.628 74 A CB -1.417 17.616 19.000 0.056 0.000 0.814 74 A HN 0.438 nan 8.150 nan 0.000 0.444 75 T N -0.746 113.863 114.554 0.093 0.000 2.708 75 T HA -0.187 4.163 4.350 -0.000 0.000 0.266 75 T C 1.934 176.748 174.700 0.190 0.000 1.037 75 T CA 1.659 63.836 62.100 0.127 0.000 1.146 75 T CB -0.641 68.315 68.868 0.147 0.000 0.865 75 T HN 0.585 nan 8.240 nan 0.000 0.435 76 C N 1.505 120.980 119.300 0.292 0.000 2.413 76 C HA -0.029 4.431 4.460 -0.000 0.000 0.276 76 C C 2.835 178.059 174.990 0.389 0.000 1.248 76 C CA 0.418 59.735 59.018 0.497 0.000 1.742 76 C CB -0.884 27.262 27.740 0.675 0.000 2.017 76 C HN 0.528 nan 8.230 nan 0.000 0.481 77 E N -0.338 119.926 120.200 0.108 0.000 2.107 77 E HA -0.136 4.214 4.350 -0.000 0.000 0.191 77 E C 2.171 178.901 176.600 0.216 0.000 0.982 77 E CA 0.999 57.430 56.400 0.052 0.000 0.809 77 E CB -0.451 29.109 29.700 -0.234 0.000 0.756 77 E HN 0.672 nan 8.360 nan 0.000 0.459 78 C N 0.564 119.996 119.300 0.220 0.000 2.440 78 C HA -0.018 4.442 4.460 -0.000 0.000 0.278 78 C C 2.802 177.911 174.990 0.199 0.000 1.295 78 C CA 0.202 59.392 59.018 0.286 0.000 1.738 78 C CB -1.026 26.818 27.740 0.174 0.000 1.987 78 C HN 0.359 nan 8.230 nan 0.000 0.492 79 L N 0.808 122.140 121.223 0.183 0.000 2.083 79 L HA -0.142 4.198 4.340 -0.000 0.000 0.209 79 L C 2.805 179.833 176.870 0.262 0.000 1.083 79 L CA 1.560 56.440 54.840 0.067 0.000 0.752 79 L CB -0.600 41.379 42.059 -0.134 0.000 0.899 79 L HN 0.348 nan 8.230 nan 0.000 0.433 80 A N -0.741 122.391 122.820 0.519 0.000 1.897 80 A HA -0.235 4.085 4.320 -0.000 0.000 0.215 80 A C 2.001 179.795 177.584 0.350 0.000 1.181 80 A CA 0.965 53.293 52.037 0.485 0.000 0.620 80 A CB -0.949 18.221 19.000 0.284 0.000 0.821 80 A HN 0.598 nan 8.150 nan 0.000 0.443 81 W N 1.420 122.780 121.300 0.100 0.000 2.318 81 W HA -0.152 4.508 4.660 -0.000 0.000 0.313 81 W C 1.202 177.744 176.519 0.038 0.000 1.221 81 W CA 1.834 59.210 57.345 0.051 0.000 1.266 81 W CB -0.261 29.216 29.460 0.028 0.000 1.150 81 W HN 0.145 nan 8.180 nan 0.000 0.496 82 R N 0.352 120.896 120.500 0.073 0.000 2.423 82 R HA 0.202 4.542 4.340 -0.000 0.000 0.248 82 R C 1.522 177.806 176.300 -0.028 0.000 1.019 82 R CA 0.502 56.531 56.100 -0.119 0.000 1.119 82 R CB -1.186 28.955 30.300 -0.265 0.000 1.176 82 R HN 0.322 nan 8.270 nan 0.000 0.526 83 G N 0.161 109.014 108.800 0.089 0.000 2.168 83 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.257 83 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.257 83 G C 0.910 175.872 174.900 0.102 0.000 0.997 83 G CA 0.489 45.652 45.100 0.106 0.000 0.708 83 G HN 0.278 nan 8.290 nan 0.000 0.520 84 V N -1.123 118.818 119.914 0.045 0.000 2.515 84 V HA 0.208 4.328 4.120 -0.000 0.000 0.250 84 V C 1.204 177.407 176.094 0.183 0.000 1.058 84 V CA 2.437 64.721 62.300 -0.026 0.000 1.064 84 V CB -0.692 30.928 31.823 -0.338 0.000 0.675 84 V HN 1.074 nan 8.190 nan 0.000 0.461 85 W N -1.492 119.849 121.300 0.070 0.000 2.926 85 W HA 0.574 5.234 4.660 -0.000 0.000 0.361 85 W C -0.621 175.928 176.519 0.049 0.000 1.195 85 W CA -1.007 56.375 57.345 0.062 0.000 1.177 85 W CB -0.020 29.473 29.460 0.055 0.000 1.453 85 W HN -0.083 nan 8.180 nan 0.000 0.571 86 T N -1.944 112.708 114.554 0.165 0.000 2.948 86 T HA 0.629 4.979 4.350 -0.000 0.000 0.285 86 T C 0.989 175.513 174.700 -0.293 0.000 1.019 86 T CA 0.070 62.159 62.100 -0.018 0.000 1.013 86 T CB 1.693 70.566 68.868 0.007 0.000 1.117 86 T HN 1.196 nan 8.240 nan 0.000 0.533 87 A N 0.287 122.953 122.820 -0.257 0.000 1.972 87 A HA -0.054 4.266 4.320 -0.000 0.000 0.219 87 A C 2.247 179.635 177.584 -0.327 0.000 1.169 87 A CA 1.134 52.959 52.037 -0.354 0.000 0.635 87 A CB -0.858 18.033 19.000 -0.182 0.000 0.810 87 A HN 0.852 nan 8.150 nan 0.000 0.446 88 E N 0.085 120.169 120.200 -0.194 0.000 2.106 88 E HA -0.156 4.194 4.350 -0.000 0.000 0.192 88 E C 1.902 178.406 176.600 -0.159 0.000 0.984 88 E CA 1.189 57.503 56.400 -0.143 0.000 0.806 88 E CB -0.265 29.392 29.700 -0.072 0.000 0.750 88 E HN 0.777 nan 8.360 nan 0.000 0.458 89 E N 0.281 120.387 120.200 -0.157 0.000 2.106 89 E HA -0.159 4.191 4.350 -0.000 0.000 0.192 89 E C 2.216 178.696 176.600 -0.199 0.000 0.984 89 E CA 0.613 56.961 56.400 -0.088 0.000 0.806 89 E CB -0.064 29.671 29.700 0.059 0.000 0.750 89 E HN 0.078 nan 8.360 nan 0.000 0.458 90 R N 1.280 121.441 120.500 -0.564 0.000 2.070 90 R HA -0.128 4.212 4.340 -0.000 0.000 0.233 90 R C 2.269 178.278 176.300 -0.486 0.000 1.137 90 R CA 1.386 56.959 56.100 -0.878 0.000 0.945 90 R CB -0.001 29.359 30.300 -1.566 0.000 0.845 90 R HN 0.027 nan 8.270 nan 0.000 0.430 91 R N 0.012 120.267 120.500 -0.408 0.000 2.091 91 R HA -0.142 4.198 4.340 -0.000 0.000 0.238 91 R C 2.546 178.733 176.300 -0.187 0.000 1.136 91 R CA 1.433 57.369 56.100 -0.272 0.000 0.959 91 R CB -0.486 29.714 30.300 -0.167 0.000 0.856 91 R HN 0.216 nan 8.270 nan 0.000 0.437 92 R N 1.944 122.348 120.500 -0.160 0.000 2.081 92 R HA -0.129 4.211 4.340 -0.000 0.000 0.235 92 R C 1.613 177.837 176.300 -0.126 0.000 1.131 92 R CA 1.727 57.740 56.100 -0.144 0.000 0.960 92 R CB -0.036 30.206 30.300 -0.097 0.000 0.856 92 R HN 0.201 nan 8.270 nan 0.000 0.436 93 K N 0.101 120.452 120.400 -0.081 0.000 2.062 93 K HA -0.125 4.195 4.320 -0.000 0.000 0.205 93 K C 2.241 178.825 176.600 -0.028 0.000 1.051 93 K CA 1.327 57.604 56.287 -0.018 0.000 0.941 93 K CB -0.131 32.420 32.500 0.086 0.000 0.719 93 K HN 0.279 nan 8.250 nan 0.000 0.440 94 Q N 0.758 120.508 119.800 -0.084 0.000 2.062 94 Q HA -0.074 4.266 4.340 -0.000 0.000 0.196 94 Q C 1.090 177.069 176.000 -0.035 0.000 0.967 94 Q CA 1.204 56.952 55.803 -0.092 0.000 0.832 94 Q CB 0.268 28.837 28.738 -0.282 0.000 0.899 94 Q HN 0.238 nan 8.270 nan 0.000 0.442 95 N N -1.118 117.540 118.700 -0.070 0.000 2.299 95 N HA 0.074 4.814 4.740 -0.000 0.000 0.187 95 N C 0.701 176.048 175.510 -0.272 0.000 1.099 95 N CA 0.348 53.408 53.050 0.017 0.000 0.867 95 N CB 0.653 39.199 38.487 0.098 0.000 0.974 95 N HN 0.250 nan 8.380 nan 0.000 0.477 96 C N -0.600 118.532 119.300 -0.281 0.000 2.646 96 C HA 0.191 4.651 4.460 -0.000 0.000 0.428 96 C C 1.872 176.745 174.990 -0.195 0.000 1.492 96 C CA -0.221 58.579 59.018 -0.363 0.000 2.538 96 C CB -0.131 27.334 27.740 -0.459 0.000 2.609 96 C HN 0.190 nan 8.230 nan 0.000 0.594 97 D N 2.337 122.661 120.400 -0.127 0.000 2.221 97 D HA -0.125 4.515 4.640 -0.000 0.000 0.204 97 D C 2.098 178.383 176.300 -0.025 0.000 0.982 97 D CA 1.576 55.537 54.000 -0.065 0.000 0.857 97 D CB -0.358 40.422 40.800 -0.035 0.000 0.934 97 D HN 0.500 nan 8.370 nan 0.000 0.475 98 V N -2.464 117.451 119.914 0.001 0.000 2.867 98 V HA 0.147 4.266 4.120 -0.000 0.000 0.260 98 V C 1.185 177.310 176.094 0.052 0.000 1.099 98 V CA 0.752 63.082 62.300 0.050 0.000 1.122 98 V CB -1.341 30.546 31.823 0.107 0.000 0.708 98 V HN 0.252 nan 8.190 nan 0.000 0.490 99 G N -0.182 108.627 108.800 0.015 0.000 2.733 99 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.686 99 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.686 99 G C -0.087 174.858 174.900 0.074 0.000 1.373 99 G CA 0.374 45.485 45.100 0.019 0.000 0.838 99 G HN 0.659 nan 8.290 nan 0.000 0.588 100 Q N -0.141 119.694 119.800 0.059 0.000 2.062 100 Q HA -0.126 4.214 4.340 -0.000 0.000 0.209 100 Q C 2.758 178.849 176.000 0.152 0.000 0.996 100 Q CA 3.640 59.508 55.803 0.108 0.000 0.859 100 Q CB -0.689 28.092 28.738 0.071 0.000 0.920 100 Q HN 0.876 nan 8.270 nan 0.000 0.415 101 T N -0.378 114.241 114.554 0.108 0.000 2.643 101 T HA -0.123 4.227 4.350 -0.000 0.000 0.264 101 T C 1.796 176.558 174.700 0.104 0.000 1.045 101 T CA 1.642 63.799 62.100 0.095 0.000 1.155 101 T CB -0.523 68.386 68.868 0.070 0.000 0.863 101 T HN 0.136 nan 8.240 nan 0.000 0.420 102 V N 0.448 120.427 119.914 0.109 0.000 2.407 102 V HA -0.159 3.961 4.120 -0.000 0.000 0.248 102 V C 2.055 178.227 176.094 0.130 0.000 1.055 102 V CA 1.499 63.863 62.300 0.107 0.000 1.049 102 V CB -0.763 31.121 31.823 0.103 0.000 0.662 102 V HN 0.486 nan 8.190 nan 0.000 0.455 103 Y N 0.258 120.587 120.300 0.049 0.000 2.193 103 Y HA -0.231 4.319 4.550 -0.000 0.000 0.285 103 Y C 2.008 177.953 175.900 0.074 0.000 1.166 103 Y CA 1.833 59.967 58.100 0.056 0.000 1.181 103 Y CB -0.001 38.484 38.460 0.040 0.000 0.976 103 Y HN 0.187 nan 8.280 nan 0.000 0.520 104 L N -2.101 119.127 121.223 0.008 0.000 2.609 104 L HA 0.236 4.576 4.340 -0.000 0.000 0.230 104 L C 2.352 179.221 176.870 -0.002 0.000 1.087 104 L CA 0.563 55.372 54.840 -0.052 0.000 0.874 104 L CB -0.142 41.944 42.059 0.044 0.000 1.114 104 L HN 0.202 nan 8.230 nan 0.000 0.488 105 G N -0.329 108.490 108.800 0.033 0.000 2.453 105 G HA2 0.042 4.002 3.960 -0.000 0.000 0.215 105 G HA3 0.042 4.002 3.960 -0.000 0.000 0.215 105 G C 0.904 175.832 174.900 0.047 0.000 1.147 105 G CA 0.080 45.206 45.100 0.042 0.000 0.802 105 G HN -0.062 nan 8.290 nan 0.000 0.535 106 M N 0.404 120.034 119.600 0.051 0.000 2.494 106 M HA 0.403 4.883 4.480 -0.000 0.000 0.300 106 M C -2.464 173.893 176.300 0.095 0.000 1.189 106 M CA -2.327 53.020 55.300 0.078 0.000 0.982 106 M CB 1.009 33.664 32.600 0.091 0.000 1.534 106 M HN -0.205 nan 8.290 nan 0.000 0.488 107 P HA 0.139 nan 4.420 nan 0.000 0.277 107 P C 0.293 177.751 177.300 0.263 0.000 1.240 107 P CA -0.255 62.974 63.100 0.214 0.000 0.798 107 P CB 0.522 32.397 31.700 0.292 0.000 0.979 108 Y N 1.979 122.334 120.300 0.092 0.000 2.002 108 Y HA -0.349 4.201 4.550 -0.000 0.000 0.268 108 Y C 1.680 177.711 175.900 0.219 0.000 1.177 108 Y CA 1.975 60.116 58.100 0.068 0.000 1.111 108 Y CB -1.033 37.372 38.460 -0.091 0.000 0.952 108 Y HN 0.320 nan 8.280 nan 0.000 0.491 109 Y N 0.451 120.913 120.300 0.271 0.000 2.571 109 Y HA 0.031 4.581 4.550 -0.000 0.000 0.294 109 Y C 2.503 178.694 175.900 0.484 0.000 1.141 109 Y CA 0.792 58.974 58.100 0.136 0.000 1.308 109 Y CB -0.880 37.471 38.460 -0.182 0.000 1.002 109 Y HN 0.306 nan 8.280 nan 0.000 0.551 110 G N -0.298 108.883 108.800 0.634 0.000 2.408 110 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.217 110 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.217 110 G C 1.838 176.948 174.900 0.351 0.000 1.150 110 G CA 0.453 45.841 45.100 0.480 0.000 0.776 110 G HN 0.294 nan 8.290 nan 0.000 0.542 111 R N -1.010 119.677 120.500 0.313 0.000 2.090 111 R HA -0.031 4.309 4.340 -0.000 0.000 0.228 111 R C 2.337 178.804 176.300 0.278 0.000 1.110 111 R CA 0.978 57.215 56.100 0.229 0.000 0.973 111 R CB -0.284 30.104 30.300 0.146 0.000 0.869 111 R HN 0.450 nan 8.270 nan 0.000 0.440 112 W N 0.875 122.251 121.300 0.127 0.000 2.358 112 W HA -0.155 4.505 4.660 -0.000 0.000 0.303 112 W C 2.030 178.716 176.519 0.279 0.000 1.208 112 W CA 0.676 58.139 57.345 0.197 0.000 1.274 112 W CB -0.671 28.965 29.460 0.294 0.000 1.138 112 W HN 0.068 nan 8.180 nan 0.000 0.515 113 L N 0.012 121.569 121.223 0.557 0.000 2.027 113 L HA -0.115 4.225 4.340 -0.000 0.000 0.206 113 L C 2.126 179.151 176.870 0.258 0.000 1.074 113 L CA 1.851 56.930 54.840 0.397 0.000 0.745 113 L CB -1.231 41.051 42.059 0.372 0.000 0.898 113 L HN -0.018 nan 8.230 nan 0.000 0.433 114 L N -0.942 120.413 121.223 0.219 0.000 2.079 114 L HA -0.233 4.107 4.340 -0.000 0.000 0.210 114 L C 2.224 179.186 176.870 0.153 0.000 1.081 114 L CA 1.834 56.764 54.840 0.150 0.000 0.752 114 L CB -0.925 41.211 42.059 0.129 0.000 0.896 114 L HN 0.313 nan 8.230 nan 0.000 0.433 115 T N -0.680 113.994 114.554 0.200 0.000 2.985 115 T HA -0.004 4.346 4.350 -0.000 0.000 0.266 115 T C 1.967 176.821 174.700 0.257 0.000 1.076 115 T CA 0.907 63.141 62.100 0.224 0.000 1.135 115 T CB -0.033 68.969 68.868 0.222 0.000 0.890 115 T HN 0.417 nan 8.240 nan 0.000 0.480 116 A N 1.517 124.497 122.820 0.265 0.000 1.898 116 A HA 0.260 4.580 4.320 -0.000 0.000 0.216 116 A C 2.608 180.185 177.584 -0.010 0.000 1.181 116 A CA 1.563 53.670 52.037 0.118 0.000 0.620 116 A CB -0.961 18.169 19.000 0.217 0.000 0.819 116 A HN 0.483 nan 8.150 nan 0.000 0.442 117 A N -0.251 122.604 122.820 0.058 0.000 1.898 117 A HA -0.095 4.225 4.320 -0.000 0.000 0.216 117 A C 2.160 179.751 177.584 0.011 0.000 1.181 117 A CA 1.936 53.990 52.037 0.029 0.000 0.620 117 A CB -0.424 18.608 19.000 0.053 0.000 0.819 117 A HN 0.447 nan 8.150 nan 0.000 0.442 118 R N -0.192 120.331 120.500 0.038 0.000 2.083 118 R HA -0.130 4.210 4.340 -0.000 0.000 0.237 118 R C 1.771 178.074 176.300 0.004 0.000 1.137 118 R CA 1.883 58.005 56.100 0.036 0.000 0.951 118 R CB -0.816 29.531 30.300 0.078 0.000 0.851 118 R HN 0.442 nan 8.270 nan 0.000 0.434 119 I N 0.259 120.804 120.570 -0.042 0.000 2.361 119 I HA -0.177 3.993 4.170 -0.000 0.000 0.251 119 I C 1.660 177.740 176.117 -0.063 0.000 1.133 119 I CA 1.351 62.590 61.300 -0.103 0.000 1.413 119 I CB -0.119 37.610 38.000 -0.451 0.000 1.073 119 I HN 0.242 nan 8.210 nan 0.000 0.424 120 L N -1.101 120.086 121.223 -0.061 0.000 2.083 120 L HA -0.188 4.152 4.340 -0.000 0.000 0.209 120 L C 2.415 179.304 176.870 0.031 0.000 1.083 120 L CA 0.944 55.814 54.840 0.050 0.000 0.752 120 L CB -0.734 41.327 42.059 0.002 0.000 0.899 120 L HN 0.115 nan 8.230 nan 0.000 0.433 121 V N -0.812 119.091 119.914 -0.018 0.000 2.379 121 V HA -0.181 3.939 4.120 -0.000 0.000 0.243 121 V C 2.046 178.099 176.094 -0.067 0.000 1.035 121 V CA 1.453 63.726 62.300 -0.045 0.000 1.035 121 V CB -0.387 31.409 31.823 -0.045 0.000 0.673 121 V HN 0.355 nan 8.190 nan 0.000 0.457 122 D N 0.475 120.845 120.400 -0.050 0.000 2.144 122 D HA -0.140 4.500 4.640 -0.000 0.000 0.199 122 D C 1.858 178.091 176.300 -0.111 0.000 0.984 122 D CA 1.221 55.188 54.000 -0.056 0.000 0.834 122 D CB -0.100 40.691 40.800 -0.015 0.000 0.955 122 D HN 0.392 nan 8.370 nan 0.000 0.465 123 K N 0.427 120.726 120.400 -0.168 0.000 2.446 123 K HA 0.099 4.419 4.320 -0.000 0.000 0.203 123 K C -0.065 176.179 176.600 -0.595 0.000 1.027 123 K CA -0.063 56.008 56.287 -0.361 0.000 1.166 123 K CB 0.378 32.649 32.500 -0.382 0.000 0.869 123 K HN 0.070 nan 8.250 nan 0.000 0.504 124 Q N -0.873 118.723 119.800 -0.341 0.000 2.457 124 Q HA -0.221 4.119 4.340 -0.000 0.000 0.283 124 Q C 0.047 175.873 176.000 -0.289 0.000 1.234 124 Q CA 0.346 55.986 55.803 -0.272 0.000 0.877 124 Q CB -1.551 27.050 28.738 -0.228 0.000 1.250 124 Q HN 0.316 nan 8.270 nan 0.000 0.481 125 F N -0.599 119.311 119.950 -0.067 0.000 2.512 125 F HA 0.076 4.603 4.527 -0.000 0.000 0.296 125 F C 1.378 177.140 175.800 -0.063 0.000 1.110 125 F CA 0.832 58.791 58.000 -0.068 0.000 1.446 125 F CB 0.670 39.617 39.000 -0.088 0.000 1.092 125 F HN 0.174 nan 8.300 nan 0.000 0.554 126 V N -2.896 117.066 119.914 0.081 0.000 2.971 126 V HA 0.639 4.759 4.120 -0.000 0.000 0.309 126 V C -0.185 175.893 176.094 -0.026 0.000 1.130 126 V CA -0.849 61.465 62.300 0.024 0.000 0.964 126 V CB 1.144 32.979 31.823 0.020 0.000 1.029 126 V HN 0.061 nan 8.190 nan 0.000 0.427 127 T N 1.248 115.777 114.554 -0.041 0.000 2.882 127 T HA 0.421 4.771 4.350 -0.000 0.000 0.287 127 T C 0.907 175.543 174.700 -0.106 0.000 1.014 127 T CA 0.173 62.232 62.100 -0.069 0.000 1.049 127 T CB 1.409 70.241 68.868 -0.060 0.000 1.001 127 T HN 1.085 nan 8.240 nan 0.000 0.525 128 L N 1.833 122.963 121.223 -0.155 0.000 2.131 128 L HA 0.013 4.353 4.340 -0.000 0.000 0.210 128 L C 2.554 179.190 176.870 -0.389 0.000 1.092 128 L CA 2.009 56.674 54.840 -0.291 0.000 0.759 128 L CB -1.458 40.405 42.059 -0.327 0.000 0.903 128 L HN 0.972 nan 8.230 nan 0.000 0.435 129 T N -0.505 113.917 114.554 -0.220 0.000 2.684 129 T HA -0.202 4.148 4.350 -0.000 0.000 0.267 129 T C 1.681 176.348 174.700 -0.055 0.000 1.036 129 T CA 1.828 63.858 62.100 -0.117 0.000 1.148 129 T CB -0.229 68.609 68.868 -0.049 0.000 0.863 129 T HN 0.488 nan 8.240 nan 0.000 0.436 130 E N 0.429 120.597 120.200 -0.054 0.000 2.110 130 E HA -0.102 4.248 4.350 -0.000 0.000 0.193 130 E C 2.133 178.730 176.600 -0.006 0.000 0.988 130 E CA 0.749 57.138 56.400 -0.020 0.000 0.804 130 E CB -0.225 29.464 29.700 -0.018 0.000 0.745 130 E HN 0.227 nan 8.360 nan 0.000 0.458 131 L N 0.579 121.781 121.223 -0.035 0.000 2.027 131 L HA -0.159 4.181 4.340 -0.000 0.000 0.206 131 L C 1.947 178.878 176.870 0.103 0.000 1.074 131 L CA 1.958 56.803 54.840 0.008 0.000 0.745 131 L CB -0.550 41.496 42.059 -0.022 0.000 0.898 131 L HN 0.164 nan 8.230 nan 0.000 0.433 132 H N -0.854 118.215 119.070 -0.003 0.000 2.321 132 H HA -0.124 4.432 4.556 -0.000 0.000 0.300 132 H C 1.800 177.125 175.328 -0.005 0.000 1.087 132 H CA 1.091 57.137 56.048 -0.005 0.000 1.319 132 H CB 0.097 29.856 29.762 -0.004 0.000 1.379 132 H HN 0.413 nan 8.280 nan 0.000 0.501 133 N N 0.826 119.603 118.700 0.128 0.000 2.166 133 N HA -0.129 4.611 4.740 -0.000 0.000 0.186 133 N C 1.874 177.412 175.510 0.046 0.000 1.019 133 N CA 0.890 53.980 53.050 0.066 0.000 0.856 133 N CB -0.140 38.372 38.487 0.042 0.000 0.993 133 N HN 0.199 nan 8.380 nan 0.000 0.426 134 K N 1.139 121.566 120.400 0.046 0.000 2.057 134 K HA 0.058 4.378 4.320 -0.000 0.000 0.206 134 K C 1.778 178.396 176.600 0.030 0.000 1.050 134 K CA 0.599 56.905 56.287 0.032 0.000 0.935 134 K CB -0.257 32.260 32.500 0.029 0.000 0.715 134 K HN 0.017 nan 8.250 nan 0.000 0.439 135 I N 0.449 121.042 120.570 0.039 0.000 2.163 135 I HA -0.239 3.931 4.170 -0.000 0.000 0.243 135 I C 2.172 178.292 176.117 0.005 0.000 1.085 135 I CA 1.069 62.380 61.300 0.018 0.000 1.347 135 I CB -1.135 36.876 38.000 0.018 0.000 1.044 135 I HN -0.050 nan 8.210 nan 0.000 0.408 136 V N 0.901 120.822 119.914 0.011 0.000 2.287 136 V HA -0.296 3.824 4.120 -0.000 0.000 0.248 136 V C 2.622 178.719 176.094 0.005 0.000 1.053 136 V CA 2.100 64.401 62.300 0.002 0.000 1.027 136 V CB -0.721 31.107 31.823 0.008 0.000 0.646 136 V HN 0.472 nan 8.190 nan 0.000 0.447 137 E N -0.516 119.691 120.200 0.012 0.000 2.085 137 E HA -0.246 4.104 4.350 -0.000 0.000 0.194 137 E C 2.310 178.917 176.600 0.011 0.000 0.994 137 E CA 1.474 57.881 56.400 0.012 0.000 0.801 137 E CB -0.059 29.650 29.700 0.015 0.000 0.743 137 E HN 0.384 nan 8.360 nan 0.000 0.453 138 M N 0.273 119.880 119.600 0.011 0.000 2.117 138 M HA -0.128 4.352 4.480 -0.000 0.000 0.262 138 M C 2.205 178.508 176.300 0.005 0.000 1.065 138 M CA 1.450 56.758 55.300 0.012 0.000 1.114 138 M CB -0.927 31.679 32.600 0.010 0.000 1.361 138 M HN 0.095 nan 8.290 nan 0.000 0.408 139 R N 0.219 120.716 120.500 -0.004 0.000 2.073 139 R HA -0.136 4.204 4.340 -0.000 0.000 0.234 139 R C 2.095 178.393 176.300 -0.003 0.000 1.134 139 R CA 1.412 57.506 56.100 -0.010 0.000 0.952 139 R CB -0.297 29.993 30.300 -0.017 0.000 0.850 139 R HN 0.546 nan 8.270 nan 0.000 0.433 140 E N 0.147 120.347 120.200 -0.000 0.000 2.150 140 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 140 E C 2.050 178.654 176.600 0.006 0.000 0.985 140 E CA 0.566 56.967 56.400 0.002 0.000 0.814 140 E CB -0.093 29.609 29.700 0.003 0.000 0.752 140 E HN 0.235 nan 8.360 nan 0.000 0.466 141 R N 0.968 121.474 120.500 0.010 0.000 2.096 141 R HA -0.135 4.205 4.340 -0.000 0.000 0.235 141 R C 2.156 178.466 176.300 0.016 0.000 1.127 141 R CA 1.050 57.159 56.100 0.014 0.000 0.968 141 R CB -0.002 30.310 30.300 0.020 0.000 0.861 141 R HN 0.034 nan 8.270 nan 0.000 0.440 142 V N 0.565 120.488 119.914 0.015 0.000 2.283 142 V HA -0.134 3.986 4.120 -0.000 0.000 0.243 142 V C 2.432 178.532 176.094 0.010 0.000 1.039 142 V CA 1.768 64.077 62.300 0.016 0.000 1.016 142 V CB -0.644 31.185 31.823 0.011 0.000 0.650 142 V HN 0.506 nan 8.190 nan 0.000 0.449 143 A N 0.864 123.687 122.820 0.005 0.000 1.940 143 A HA -0.208 4.112 4.320 -0.000 0.000 0.219 143 A C 2.299 179.886 177.584 0.005 0.000 1.176 143 A CA 2.216 54.255 52.037 0.003 0.000 0.631 143 A CB -0.724 18.276 19.000 -0.001 0.000 0.814 143 A HN 0.706 nan 8.150 nan 0.000 0.446 144 S N -1.299 114.405 115.700 0.006 0.000 2.701 144 S HA 0.363 4.833 4.470 -0.000 0.000 0.220 144 S C 1.334 175.939 174.600 0.008 0.000 0.954 144 S CA 0.896 59.100 58.200 0.006 0.000 0.936 144 S CB -0.796 62.407 63.200 0.006 0.000 0.777 144 S HN 1.909 nan 8.310 nan 0.000 0.518 145 G N 1.411 110.217 108.800 0.010 0.000 2.212 145 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.267 145 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.267 145 G C 0.514 175.421 174.900 0.013 0.000 1.002 145 G CA 0.660 45.767 45.100 0.011 0.000 0.729 145 G HN 0.638 nan 8.290 nan 0.000 0.517 146 Q N -0.203 119.606 119.800 0.014 0.000 2.415 146 Q HA 0.405 4.745 4.340 -0.000 0.000 0.206 146 Q C 1.569 177.580 176.000 0.019 0.000 0.946 146 Q CA 0.310 56.121 55.803 0.014 0.000 0.951 146 Q CB 0.251 28.997 28.738 0.013 0.000 1.026 146 Q HN 1.612 nan 8.270 nan 0.000 0.510 147 G N 1.376 110.191 108.800 0.024 0.000 2.829 147 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.628 147 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.628 147 G C -1.083 173.845 174.900 0.046 0.000 1.412 147 G CA -0.727 44.393 45.100 0.033 0.000 0.864 147 G HN 0.189 nan 8.290 nan 0.000 0.544 148 L N 2.307 123.571 121.223 0.069 0.000 2.534 148 L HA 0.573 4.913 4.340 -0.000 0.000 0.259 148 L C 1.273 178.222 176.870 0.132 0.000 1.108 148 L CA 1.497 56.402 54.840 0.108 0.000 0.905 148 L CB 0.137 42.275 42.059 0.131 0.000 1.138 148 L HN 2.824 nan 8.230 nan 0.000 0.475 149 G N 4.742 113.577 108.800 0.059 0.000 2.594 149 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.297 149 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.297 149 G C 0.579 175.417 174.900 -0.104 0.000 1.273 149 G CA 0.688 45.772 45.100 -0.027 0.000 0.974 149 G HN 0.871 nan 8.290 nan 0.000 0.552 150 E N -0.107 119.915 120.200 -0.298 0.000 2.502 150 E HA 0.167 4.517 4.350 -0.000 0.000 0.194 150 E C 1.592 178.036 176.600 -0.259 0.000 1.062 150 E CA 0.956 57.188 56.400 -0.279 0.000 0.867 150 E CB -0.042 29.468 29.700 -0.316 0.000 0.888 150 E HN 0.662 nan 8.360 nan 0.000 0.510 151 Y N 0.805 121.128 120.300 0.038 0.000 2.347 151 Y HA 0.242 4.792 4.550 -0.000 0.000 0.294 151 Y C 0.768 176.686 175.900 0.030 0.000 1.117 151 Y CA 0.020 58.146 58.100 0.043 0.000 1.184 151 Y CB 0.427 38.916 38.460 0.049 0.000 1.047 151 Y HN 0.074 nan 8.280 nan 0.000 0.546 152 L N 2.087 123.405 121.223 0.159 0.000 2.528 152 L HA 0.545 4.885 4.340 -0.000 0.000 0.267 152 L C -3.026 173.877 176.870 0.055 0.000 0.961 152 L CA -2.257 52.640 54.840 0.096 0.000 0.866 152 L CB 1.760 43.876 42.059 0.094 0.000 1.248 152 L HN -0.276 nan 8.230 nan 0.000 0.404 153 P HA 0.383 nan 4.420 nan 0.000 0.274 153 P C -2.628 174.684 177.300 0.021 0.000 1.237 153 P CA -1.082 62.031 63.100 0.021 0.000 0.793 153 P CB 0.029 31.738 31.700 0.015 0.000 0.977 154 P HA 0.000 nan 4.420 nan 0.000 0.216 154 P CA 0.000 63.108 63.100 0.014 0.000 0.800 154 P CB 0.000 31.706 31.700 0.010 0.000 0.726