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 2hzv_1_H DATA FIRST_RESID 2 DATA SEQUENCE QRVTITLDDD LLETLDSLSQ RRGYNNRSEA IRDILRSALA QEATQQHGTQ DATA SEQUENCE GFAVLSYVYE HEKRDLASRI VSTQHHHHDL SVATLHVHIN HDDCLEIAVL DATA SEQUENCE KGDXGDVQHF ADDVIAQRGV RHGHLQCLPK 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.992 176.000 -0.013 0.000 1.003 2 Q CA 0.000 55.796 55.803 -0.011 0.000 1.022 2 Q CB 0.000 28.732 28.738 -0.010 0.000 1.108 3 R N 0.360 120.853 120.500 -0.012 0.000 2.457 3 R HA 0.766 5.103 4.340 -0.004 0.000 0.284 3 R C -1.145 175.148 176.300 -0.012 0.000 1.024 3 R CA -0.277 55.816 56.100 -0.012 0.000 1.025 3 R CB 1.530 31.824 30.300 -0.010 0.000 1.063 3 R HN 0.368 nan 8.270 nan 0.000 0.493 4 V N 1.637 121.543 119.914 -0.014 0.000 2.891 4 V HA 0.377 4.494 4.120 -0.004 0.000 0.304 4 V C -1.052 175.034 176.094 -0.014 0.000 1.171 4 V CA -0.729 61.563 62.300 -0.014 0.000 0.943 4 V CB 2.745 34.559 31.823 -0.015 0.000 1.037 4 V HN 0.821 nan 8.190 nan 0.000 0.427 5 T N 6.117 120.664 114.554 -0.012 0.000 2.786 5 T HA 0.695 5.042 4.350 -0.004 0.000 0.283 5 T C -0.325 174.368 174.700 -0.011 0.000 0.992 5 T CA -0.217 61.877 62.100 -0.011 0.000 0.954 5 T CB 0.945 69.807 68.868 -0.009 0.000 0.934 5 T HN 0.657 nan 8.240 nan 0.000 0.440 6 I N 0.018 120.581 120.570 -0.012 0.000 2.797 6 I HA 0.800 4.967 4.170 -0.004 0.000 0.307 6 I C -0.653 175.458 176.117 -0.009 0.000 1.033 6 I CA -0.962 60.331 61.300 -0.011 0.000 1.071 6 I CB 2.333 40.325 38.000 -0.013 0.000 1.255 6 I HN 0.379 nan 8.210 nan 0.000 0.445 7 T N 5.401 119.950 114.554 -0.009 0.000 2.786 7 T HA 0.663 5.011 4.350 -0.004 0.000 0.283 7 T C -0.251 174.445 174.700 -0.006 0.000 0.992 7 T CA -0.517 61.578 62.100 -0.007 0.000 0.954 7 T CB 1.203 70.067 68.868 -0.007 0.000 0.934 7 T HN 0.420 nan 8.240 nan 0.000 0.440 8 L N 1.804 123.024 121.223 -0.004 0.000 2.323 8 L HA 0.609 4.947 4.340 -0.004 0.000 0.265 8 L C 0.032 176.902 176.870 0.000 0.000 1.012 8 L CA -1.360 53.478 54.840 -0.003 0.000 0.820 8 L CB 1.578 43.636 42.059 -0.002 0.000 1.334 8 L HN 0.509 nan 8.230 nan 0.000 0.427 9 D N 0.327 120.728 120.400 0.002 0.000 2.372 9 D HA 0.016 4.653 4.640 -0.004 0.000 0.243 9 D C 0.500 176.805 176.300 0.007 0.000 1.121 9 D CA 0.108 54.111 54.000 0.005 0.000 0.898 9 D CB 1.223 42.028 40.800 0.008 0.000 1.202 9 D HN 0.540 nan 8.370 nan 0.000 0.428 10 D N 1.471 121.876 120.400 0.008 0.000 2.103 10 D HA -0.185 4.453 4.640 -0.004 0.000 0.190 10 D C 1.253 177.560 176.300 0.012 0.000 0.997 10 D CA 1.404 55.410 54.000 0.009 0.000 0.833 10 D CB 0.084 40.889 40.800 0.008 0.000 0.961 10 D HN 0.477 nan 8.370 nan 0.000 0.447 11 D N 0.433 120.842 120.400 0.015 0.000 2.103 11 D HA -0.169 4.468 4.640 -0.004 0.000 0.190 11 D C 2.267 178.580 176.300 0.021 0.000 0.997 11 D CA 0.543 54.554 54.000 0.019 0.000 0.833 11 D CB -0.515 40.299 40.800 0.023 0.000 0.961 11 D HN 0.162 nan 8.370 nan 0.000 0.447 12 L N 0.503 121.738 121.223 0.020 0.000 1.991 12 L HA -0.252 4.085 4.340 -0.004 0.000 0.221 12 L C 2.596 179.477 176.870 0.018 0.000 1.079 12 L CA 1.254 56.106 54.840 0.020 0.000 0.778 12 L CB -0.337 41.729 42.059 0.012 0.000 0.893 12 L HN 0.086 nan 8.230 nan 0.000 0.437 13 L N 0.261 121.493 121.223 0.014 0.000 2.013 13 L HA -0.287 4.051 4.340 -0.004 0.000 0.212 13 L C 2.444 179.324 176.870 0.017 0.000 1.073 13 L CA 1.961 56.809 54.840 0.013 0.000 0.753 13 L CB -0.693 41.372 42.059 0.009 0.000 0.890 13 L HN 0.324 nan 8.230 nan 0.000 0.432 14 E N -1.315 118.896 120.200 0.018 0.000 2.017 14 E HA -0.213 4.134 4.350 -0.004 0.000 0.193 14 E C 1.925 178.539 176.600 0.024 0.000 0.997 14 E CA 1.883 58.294 56.400 0.019 0.000 0.804 14 E CB -0.459 29.252 29.700 0.018 0.000 0.757 14 E HN 0.541 nan 8.360 nan 0.000 0.448 15 T N 2.196 116.765 114.554 0.026 0.000 2.649 15 T HA -0.226 4.121 4.350 -0.004 0.000 0.268 15 T C 1.910 176.630 174.700 0.034 0.000 1.036 15 T CA 1.534 63.652 62.100 0.030 0.000 1.157 15 T CB -0.371 68.517 68.868 0.033 0.000 0.861 15 T HN 0.051 nan 8.240 nan 0.000 0.445 16 L N 1.197 122.439 121.223 0.033 0.000 2.027 16 L HA -0.025 4.313 4.340 -0.004 0.000 0.206 16 L C 2.017 178.915 176.870 0.047 0.000 1.074 16 L CA 1.889 56.752 54.840 0.039 0.000 0.745 16 L CB -0.751 41.325 42.059 0.028 0.000 0.898 16 L HN 0.036 nan 8.230 nan 0.000 0.433 17 D N -0.562 119.861 120.400 0.038 0.000 2.078 17 D HA -0.185 4.453 4.640 -0.004 0.000 0.193 17 D C 2.406 178.737 176.300 0.051 0.000 0.990 17 D CA 1.845 55.871 54.000 0.043 0.000 0.827 17 D CB -0.238 40.580 40.800 0.030 0.000 0.975 17 D HN 0.567 nan 8.370 nan 0.000 0.451 18 S N 0.932 116.656 115.700 0.038 0.000 2.359 18 S HA -0.216 4.251 4.470 -0.004 0.000 0.223 18 S C 2.270 176.893 174.600 0.037 0.000 1.039 18 S CA 1.214 59.434 58.200 0.033 0.000 1.042 18 S CB -0.974 62.241 63.200 0.025 0.000 0.915 18 S HN 0.371 nan 8.310 nan 0.000 0.439 19 L N 1.073 122.322 121.223 0.042 0.000 2.187 19 L HA -0.063 4.274 4.340 -0.004 0.000 0.213 19 L C 2.268 179.176 176.870 0.064 0.000 1.100 19 L CA 1.597 56.462 54.840 0.042 0.000 0.765 19 L CB -0.445 41.641 42.059 0.046 0.000 0.904 19 L HN 0.345 nan 8.230 nan 0.000 0.437 20 S N -0.899 114.867 115.700 0.110 0.000 2.414 20 S HA -0.181 4.286 4.470 -0.004 0.000 0.227 20 S C 1.750 176.444 174.600 0.158 0.000 1.022 20 S CA 1.089 59.424 58.200 0.226 0.000 0.958 20 S CB -0.016 63.324 63.200 0.234 0.000 0.797 20 S HN 0.562 nan 8.310 nan 0.000 0.493 21 Q N 0.952 120.804 119.800 0.085 0.000 2.096 21 Q HA 0.034 4.372 4.340 -0.004 0.000 0.197 21 Q C 1.870 177.872 176.000 0.003 0.000 0.964 21 Q CA 0.873 56.707 55.803 0.051 0.000 0.838 21 Q CB 0.023 28.785 28.738 0.040 0.000 0.906 21 Q HN 0.327 nan 8.270 nan 0.000 0.444 22 R N -0.282 120.214 120.500 -0.006 0.000 2.293 22 R HA -0.023 4.315 4.340 -0.004 0.000 0.219 22 R C 1.590 177.848 176.300 -0.070 0.000 1.091 22 R CA 0.862 56.946 56.100 -0.027 0.000 1.004 22 R CB 0.090 30.380 30.300 -0.015 0.000 0.865 22 R HN 0.133 nan 8.270 nan 0.000 0.469 23 R N -0.888 119.538 120.500 -0.123 0.000 2.362 23 R HA 0.148 4.485 4.340 -0.004 0.000 0.227 23 R C 0.560 176.656 176.300 -0.341 0.000 0.905 23 R CA 0.536 56.481 56.100 -0.258 0.000 1.067 23 R CB 1.023 31.085 30.300 -0.396 0.000 1.078 23 R HN 0.335 nan 8.270 nan 0.000 0.516 24 G N 0.469 109.154 108.800 -0.192 0.000 2.141 24 G HA2 -0.301 3.656 3.960 -0.004 0.000 0.231 24 G HA3 -0.301 3.656 3.960 -0.004 0.000 0.231 24 G C -0.181 174.695 174.900 -0.039 0.000 0.984 24 G CA -0.383 44.643 45.100 -0.123 0.000 0.660 24 G HN 0.372 nan 8.290 nan 0.000 0.525 25 Y N 1.421 121.723 120.300 0.003 0.000 2.336 25 Y HA 0.271 4.818 4.550 -0.005 0.000 0.335 25 Y C 1.735 177.636 175.900 0.003 0.000 1.046 25 Y CA -0.448 57.654 58.100 0.003 0.000 1.198 25 Y CB 0.794 39.255 38.460 0.003 0.000 1.182 25 Y HN 0.272 nan 8.280 nan 0.000 0.502 26 N N 1.861 120.665 118.700 0.173 0.000 2.388 26 N HA -0.076 4.661 4.740 -0.004 0.000 0.176 26 N C -0.632 174.912 175.510 0.058 0.000 1.062 26 N CA 0.238 53.342 53.050 0.089 0.000 0.895 26 N CB 0.126 38.650 38.487 0.062 0.000 1.018 26 N HN 0.608 nan 8.380 nan 0.000 0.456 27 N N 0.353 119.077 118.700 0.040 0.000 2.352 27 N HA 0.222 4.959 4.740 -0.004 0.000 0.291 27 N C 0.269 175.742 175.510 -0.061 0.000 1.040 27 N CA -0.594 52.450 53.050 -0.009 0.000 0.864 27 N CB 2.635 41.110 38.487 -0.020 0.000 1.440 27 N HN -0.162 nan 8.380 nan 0.000 0.483 28 R N 1.216 121.689 120.500 -0.046 0.000 2.122 28 R HA -0.149 4.188 4.340 -0.004 0.000 0.236 28 R C 1.456 177.685 176.300 -0.119 0.000 1.129 28 R CA 2.441 58.499 56.100 -0.069 0.000 0.925 28 R CB -0.370 29.909 30.300 -0.035 0.000 0.850 28 R HN 0.689 nan 8.270 nan 0.000 0.431 29 S N 0.272 115.919 115.700 -0.088 0.000 2.421 29 S HA -0.271 4.197 4.470 -0.004 0.000 0.239 29 S C 1.688 176.204 174.600 -0.140 0.000 1.054 29 S CA 1.878 60.023 58.200 -0.092 0.000 1.035 29 S CB -0.295 62.868 63.200 -0.062 0.000 0.840 29 S HN 0.455 nan 8.310 nan 0.000 0.475 30 E N 0.946 121.028 120.200 -0.196 0.000 2.016 30 E HA -0.064 4.284 4.350 -0.004 0.000 0.190 30 E C 2.309 178.619 176.600 -0.483 0.000 0.985 30 E CA 0.790 57.022 56.400 -0.280 0.000 0.802 30 E CB -0.355 29.180 29.700 -0.275 0.000 0.762 30 E HN 0.410 nan 8.360 nan 0.000 0.448 31 A N 1.475 123.843 122.820 -0.752 0.000 1.882 31 A HA -0.283 4.035 4.320 -0.004 0.000 0.220 31 A C 2.230 179.615 177.584 -0.332 0.000 1.253 31 A CA 2.285 53.796 52.037 -0.876 0.000 0.664 31 A CB -1.172 17.579 19.000 -0.415 0.000 0.838 31 A HN 0.418 nan 8.150 nan 0.000 0.460 32 I N -1.456 118.999 120.570 -0.192 0.000 2.208 32 I HA -0.276 3.892 4.170 -0.004 0.000 0.245 32 I C 2.781 178.845 176.117 -0.088 0.000 1.097 32 I CA 1.696 62.938 61.300 -0.097 0.000 1.363 32 I CB -0.374 37.584 38.000 -0.071 0.000 1.051 32 I HN 0.330 nan 8.210 nan 0.000 0.413 33 R N 0.691 121.123 120.500 -0.114 0.000 2.091 33 R HA -0.207 4.130 4.340 -0.004 0.000 0.238 33 R C 1.866 178.128 176.300 -0.063 0.000 1.136 33 R CA 1.967 58.018 56.100 -0.082 0.000 0.959 33 R CB -0.227 30.020 30.300 -0.089 0.000 0.856 33 R HN 0.333 nan 8.270 nan 0.000 0.437 34 D N -0.001 120.347 120.400 -0.087 0.000 2.178 34 D HA -0.120 4.518 4.640 -0.004 0.000 0.201 34 D C 1.794 178.100 176.300 0.011 0.000 0.980 34 D CA 1.053 55.041 54.000 -0.020 0.000 0.842 34 D CB -0.013 40.800 40.800 0.022 0.000 0.948 34 D HN 0.309 nan 8.370 nan 0.000 0.472 35 I N -0.013 120.558 120.570 0.001 0.000 2.277 35 I HA -0.162 4.005 4.170 -0.004 0.000 0.243 35 I C 2.290 178.409 176.117 0.003 0.000 1.094 35 I CA 0.402 61.712 61.300 0.017 0.000 1.393 35 I CB -0.177 37.835 38.000 0.020 0.000 1.078 35 I HN -0.046 nan 8.210 nan 0.000 0.417 36 L N 0.570 121.787 121.223 -0.010 0.000 1.956 36 L HA -0.273 4.064 4.340 -0.004 0.000 0.216 36 L C 2.808 179.673 176.870 -0.008 0.000 1.073 36 L CA 1.707 56.540 54.840 -0.011 0.000 0.762 36 L CB -0.670 41.378 42.059 -0.019 0.000 0.889 36 L HN 0.171 nan 8.230 nan 0.000 0.433 37 R N -0.187 120.308 120.500 -0.009 0.000 2.112 37 R HA -0.236 4.101 4.340 -0.004 0.000 0.242 37 R C 2.502 178.803 176.300 0.001 0.000 1.137 37 R CA 2.122 58.219 56.100 -0.004 0.000 0.944 37 R CB -0.542 29.755 30.300 -0.004 0.000 0.857 37 R HN 0.381 nan 8.270 nan 0.000 0.435 38 S N -0.655 115.050 115.700 0.007 0.000 2.502 38 S HA -0.206 4.261 4.470 -0.004 0.000 0.219 38 S C 1.981 176.584 174.600 0.005 0.000 1.064 38 S CA 1.744 59.951 58.200 0.012 0.000 1.173 38 S CB -0.826 62.387 63.200 0.022 0.000 1.118 38 S HN 0.555 nan 8.310 nan 0.000 0.406 39 A N 1.496 124.320 122.820 0.006 0.000 1.915 39 A HA -0.161 4.157 4.320 -0.004 0.000 0.220 39 A C 2.435 180.014 177.584 -0.007 0.000 1.198 39 A CA 2.120 54.156 52.037 -0.001 0.000 0.647 39 A CB -1.307 17.692 19.000 -0.001 0.000 0.825 39 A HN 0.729 nan 8.150 nan 0.000 0.456 40 L N -1.454 119.765 121.223 -0.007 0.000 2.261 40 L HA -0.153 4.185 4.340 -0.004 0.000 0.216 40 L C 2.546 179.411 176.870 -0.008 0.000 1.114 40 L CA 1.278 56.112 54.840 -0.009 0.000 0.777 40 L CB -0.218 41.835 42.059 -0.009 0.000 0.910 40 L HN 0.446 nan 8.230 nan 0.000 0.440 41 A N -1.103 121.714 122.820 -0.005 0.000 1.901 41 A HA 0.023 4.341 4.320 -0.004 0.000 0.210 41 A C 1.935 179.515 177.584 -0.005 0.000 1.208 41 A CA 0.809 52.844 52.037 -0.004 0.000 0.644 41 A CB -0.640 18.359 19.000 -0.001 0.000 0.863 41 A HN 0.423 nan 8.150 nan 0.000 0.454 42 Q N 0.925 120.722 119.800 -0.005 0.000 3.047 42 Q HA 0.336 4.673 4.340 -0.004 0.000 0.273 42 Q C 0.231 176.222 176.000 -0.014 0.000 1.243 42 Q CA 0.683 56.482 55.803 -0.007 0.000 0.929 42 Q CB -1.189 27.547 28.738 -0.004 0.000 1.721 42 Q HN 0.798 nan 8.270 nan 0.000 0.471 43 E N -0.031 120.160 120.200 -0.015 0.000 2.849 43 E HA 0.734 5.082 4.350 -0.004 0.000 0.257 43 E C -0.493 176.094 176.600 -0.022 0.000 1.306 43 E CA -0.066 56.321 56.400 -0.021 0.000 1.058 43 E CB 1.104 30.794 29.700 -0.018 0.000 1.249 43 E HN 0.640 nan 8.360 nan 0.000 0.638 44 A N 1.678 124.481 122.820 -0.027 0.000 2.913 44 A HA 0.237 4.554 4.320 -0.004 0.000 0.284 44 A C -0.785 176.780 177.584 -0.031 0.000 1.273 44 A CA -0.593 51.429 52.037 -0.026 0.000 0.899 44 A CB 0.246 19.230 19.000 -0.026 0.000 1.444 44 A HN 0.407 nan 8.150 nan 0.000 0.586 45 T N 2.061 116.597 114.554 -0.030 0.000 2.904 45 T HA 0.430 4.777 4.350 -0.004 0.000 0.290 45 T C 0.014 174.685 174.700 -0.048 0.000 1.018 45 T CA -0.104 61.971 62.100 -0.042 0.000 1.075 45 T CB 0.714 69.563 68.868 -0.032 0.000 0.986 45 T HN 0.559 nan 8.240 nan 0.000 0.523 46 Q N 1.821 121.573 119.800 -0.080 0.000 2.271 46 Q HA 0.469 4.807 4.340 -0.004 0.000 0.258 46 Q C -0.010 175.946 176.000 -0.074 0.000 0.936 46 Q CA -0.470 55.283 55.803 -0.084 0.000 0.909 46 Q CB 1.348 30.014 28.738 -0.121 0.000 1.253 46 Q HN 0.806 nan 8.270 nan 0.000 0.440 47 Q N 2.221 122.006 119.800 -0.025 0.000 2.349 47 Q HA 0.170 4.507 4.340 -0.004 0.000 0.254 47 Q C -0.189 175.850 176.000 0.064 0.000 0.980 47 Q CA -0.344 55.481 55.803 0.038 0.000 0.924 47 Q CB -0.191 28.566 28.738 0.031 0.000 1.209 47 Q HN 0.565 nan 8.270 nan 0.000 0.445 48 H N 1.881 120.931 119.070 -0.033 0.000 3.392 48 H HA 0.075 4.628 4.556 -0.004 0.000 0.212 48 H C 1.035 176.355 175.328 -0.012 0.000 0.853 48 H CA 1.351 57.390 56.048 -0.015 0.000 1.357 48 H CB -0.104 29.671 29.762 0.021 0.000 1.549 48 H HN 0.941 nan 8.280 nan 0.000 0.521 49 G N 2.692 111.530 108.800 0.063 0.000 4.213 49 G HA2 -0.107 3.851 3.960 -0.004 0.000 0.206 49 G HA3 -0.107 3.851 3.960 -0.004 0.000 0.206 49 G C 0.031 174.930 174.900 -0.002 0.000 1.421 49 G CA -0.324 44.795 45.100 0.033 0.000 0.997 49 G HN 0.413 nan 8.290 nan 0.000 0.456 50 T N 1.966 116.509 114.554 -0.018 0.000 2.884 50 T HA 0.602 4.949 4.350 -0.004 0.000 0.298 50 T C 0.211 174.875 174.700 -0.060 0.000 0.998 50 T CA 0.676 62.755 62.100 -0.035 0.000 1.124 50 T CB 1.363 70.211 68.868 -0.033 0.000 0.931 50 T HN 0.808 nan 8.240 nan 0.000 0.531 51 Q N 0.469 120.224 119.800 -0.076 0.000 2.306 51 Q HA 0.794 5.131 4.340 -0.004 0.000 0.265 51 Q C 0.281 176.184 176.000 -0.162 0.000 1.022 51 Q CA -0.469 55.262 55.803 -0.119 0.000 0.853 51 Q CB 2.131 30.799 28.738 -0.117 0.000 1.327 51 Q HN 1.260 nan 8.270 nan 0.000 0.449 52 G N -0.575 108.077 108.800 -0.245 0.000 2.539 52 G HA2 0.525 4.482 3.960 -0.004 0.000 0.138 52 G HA3 0.525 4.482 3.960 -0.004 0.000 0.138 52 G C -1.727 172.859 174.900 -0.523 0.000 1.148 52 G CA -0.226 44.673 45.100 -0.336 0.000 1.057 52 G HN 0.747 nan 8.290 nan 0.000 0.511 53 F N 0.818 120.750 119.950 -0.030 0.000 2.588 53 F HA 0.892 5.417 4.527 -0.003 0.000 0.314 53 F C 0.510 176.296 175.800 -0.024 0.000 1.069 53 F CA -0.233 57.749 58.000 -0.031 0.000 0.931 53 F CB 2.490 41.477 39.000 -0.023 0.000 1.260 53 F HN 0.832 nan 8.300 nan 0.000 0.465 54 A N 0.793 123.743 122.820 0.216 0.000 2.556 54 A HA 0.839 5.157 4.320 -0.004 0.000 0.294 54 A C -1.963 175.688 177.584 0.112 0.000 1.091 54 A CA -0.703 51.407 52.037 0.123 0.000 0.704 54 A CB 1.793 20.837 19.000 0.073 0.000 1.300 54 A HN 0.493 nan 8.150 nan 0.000 0.406 55 V N 2.073 122.042 119.914 0.092 0.000 2.320 55 V HA 0.282 4.400 4.120 -0.004 0.000 0.268 55 V C -0.709 175.446 176.094 0.101 0.000 1.021 55 V CA -0.163 62.179 62.300 0.071 0.000 0.813 55 V CB 0.700 32.534 31.823 0.017 0.000 1.054 55 V HN 0.742 nan 8.190 nan 0.000 0.444 56 L N 5.542 126.864 121.223 0.166 0.000 2.325 56 L HA 0.613 4.951 4.340 -0.004 0.000 0.284 56 L C 0.533 177.587 176.870 0.306 0.000 1.089 56 L CA 0.755 55.745 54.840 0.250 0.000 0.836 56 L CB 0.900 43.142 42.059 0.304 0.000 1.184 56 L HN 0.700 nan 8.230 nan 0.000 0.444 57 S N 4.578 120.432 115.700 0.258 0.000 2.568 57 S HA 0.911 5.378 4.470 -0.004 0.000 0.302 57 S C -0.903 173.893 174.600 0.328 0.000 1.082 57 S CA -0.468 57.817 58.200 0.143 0.000 1.009 57 S CB 1.648 64.834 63.200 -0.024 0.000 1.069 57 S HN 0.723 nan 8.310 nan 0.000 0.500 58 Y N -1.936 118.413 120.300 0.080 0.000 2.687 58 Y HA 0.652 5.200 4.550 -0.004 0.000 0.338 58 Y C -1.695 174.298 175.900 0.155 0.000 1.189 58 Y CA -1.539 56.637 58.100 0.127 0.000 1.097 58 Y CB 0.125 38.653 38.460 0.114 0.000 1.342 58 Y HN 0.534 nan 8.280 nan 0.000 0.461 59 V N 2.519 122.628 119.914 0.324 0.000 2.975 59 V HA 0.778 4.896 4.120 -0.004 0.000 0.318 59 V C -1.019 175.331 176.094 0.428 0.000 1.077 59 V CA -0.681 61.764 62.300 0.242 0.000 1.000 59 V CB 1.639 33.597 31.823 0.226 0.000 1.066 59 V HN 1.068 nan 8.190 nan 0.000 0.452 60 Y N -0.620 119.774 120.300 0.155 0.000 2.661 60 Y HA 0.515 5.063 4.550 -0.005 0.000 0.339 60 Y C -1.097 174.892 175.900 0.148 0.000 1.186 60 Y CA -1.238 56.956 58.100 0.157 0.000 1.137 60 Y CB 0.767 39.343 38.460 0.194 0.000 1.354 60 Y HN 0.611 nan 8.280 nan 0.000 0.469 61 E N 2.366 122.654 120.200 0.146 0.000 2.152 61 E HA 0.129 4.476 4.350 -0.004 0.000 0.285 61 E C -0.006 176.677 176.600 0.138 0.000 1.043 61 E CA -0.241 56.180 56.400 0.035 0.000 0.839 61 E CB 0.430 30.149 29.700 0.031 0.000 1.069 61 E HN 0.896 nan 8.360 nan 0.000 0.399 62 H N 1.827 120.913 119.070 0.026 0.000 2.546 62 H HA 0.016 4.570 4.556 -0.004 0.000 0.277 62 H C 1.046 176.481 175.328 0.178 0.000 1.004 62 H CA 0.628 56.817 56.048 0.236 0.000 1.231 62 H CB 0.352 30.197 29.762 0.138 0.000 1.382 62 H HN 0.385 nan 8.280 nan 0.000 0.580 63 E N 1.688 121.646 120.200 -0.404 0.000 2.060 63 E HA 0.002 4.349 4.350 -0.004 0.000 0.189 63 E C 0.384 176.952 176.600 -0.054 0.000 0.974 63 E CA 0.278 56.534 56.400 -0.239 0.000 0.808 63 E CB 0.084 29.605 29.700 -0.297 0.000 0.768 63 E HN 0.518 nan 8.360 nan 0.000 0.453 64 K N 2.448 122.836 120.400 -0.021 0.000 2.491 64 K HA -0.052 4.265 4.320 -0.004 0.000 0.279 64 K C 0.072 176.694 176.600 0.037 0.000 1.026 64 K CA 0.223 56.520 56.287 0.017 0.000 1.070 64 K CB 0.033 32.555 32.500 0.037 0.000 0.887 64 K HN 0.190 nan 8.250 nan 0.000 0.481 65 R N 2.316 122.828 120.500 0.020 0.000 2.879 65 R HA -0.286 4.051 4.340 -0.004 0.000 0.241 65 R C -1.083 175.235 176.300 0.030 0.000 0.845 65 R CA 0.571 56.682 56.100 0.018 0.000 0.599 65 R CB -1.934 28.372 30.300 0.010 0.000 1.213 65 R HN 0.766 nan 8.270 nan 0.000 0.510 66 D N 0.587 121.010 120.400 0.038 0.000 2.859 66 D HA -0.210 4.427 4.640 -0.004 0.000 0.214 66 D C 1.223 177.564 176.300 0.068 0.000 1.250 66 D CA 1.104 55.138 54.000 0.057 0.000 0.635 66 D CB 0.134 40.959 40.800 0.042 0.000 0.961 66 D HN 0.367 nan 8.370 nan 0.000 0.395 67 L N 0.900 122.182 121.223 0.098 0.000 2.027 67 L HA -0.123 4.214 4.340 -0.004 0.000 0.206 67 L C 2.561 179.479 176.870 0.080 0.000 1.074 67 L CA 2.384 57.270 54.840 0.076 0.000 0.745 67 L CB -1.071 41.082 42.059 0.156 0.000 0.898 67 L HN 0.263 nan 8.230 nan 0.000 0.433 68 A N -1.641 121.338 122.820 0.264 0.000 1.859 68 A HA -0.290 4.027 4.320 -0.004 0.000 0.217 68 A C 2.562 180.248 177.584 0.170 0.000 1.198 68 A CA 2.377 54.602 52.037 0.314 0.000 0.629 68 A CB -1.292 17.954 19.000 0.410 0.000 0.830 68 A HN 0.474 nan 8.150 nan 0.000 0.446 69 S N -1.252 114.529 115.700 0.136 0.000 2.400 69 S HA -0.191 4.276 4.470 -0.004 0.000 0.232 69 S C 2.169 176.809 174.600 0.066 0.000 1.025 69 S CA 1.731 59.987 58.200 0.092 0.000 0.993 69 S CB -0.334 62.909 63.200 0.072 0.000 0.808 69 S HN 0.626 nan 8.310 nan 0.000 0.478 70 R N 0.553 121.079 120.500 0.043 0.000 2.052 70 R HA 0.129 4.467 4.340 -0.004 0.000 0.226 70 R C 2.240 178.539 176.300 -0.002 0.000 1.145 70 R CA 1.544 57.651 56.100 0.012 0.000 0.952 70 R CB -0.503 29.788 30.300 -0.015 0.000 0.847 70 R HN 0.416 nan 8.270 nan 0.000 0.431 71 I N 1.075 121.614 120.570 -0.051 0.000 2.229 71 I HA -0.348 3.819 4.170 -0.004 0.000 0.250 71 I C 2.144 178.277 176.117 0.026 0.000 1.096 71 I CA 1.457 62.703 61.300 -0.091 0.000 1.358 71 I CB -0.360 37.527 38.000 -0.190 0.000 1.047 71 I HN 0.139 nan 8.210 nan 0.000 0.422 72 V N -0.018 119.961 119.914 0.109 0.000 2.261 72 V HA -0.267 3.851 4.120 -0.004 0.000 0.246 72 V C 2.505 178.774 176.094 0.291 0.000 1.047 72 V CA 2.183 64.621 62.300 0.230 0.000 1.015 72 V CB -0.814 31.149 31.823 0.233 0.000 0.642 72 V HN 0.358 nan 8.190 nan 0.000 0.446 73 S N 0.081 115.894 115.700 0.189 0.000 2.359 73 S HA -0.270 4.197 4.470 -0.004 0.000 0.223 73 S C 2.116 176.849 174.600 0.223 0.000 1.039 73 S CA 2.226 60.542 58.200 0.193 0.000 1.042 73 S CB -0.672 62.589 63.200 0.101 0.000 0.915 73 S HN 0.703 nan 8.310 nan 0.000 0.439 74 T N 2.353 116.976 114.554 0.115 0.000 2.680 74 T HA -0.233 4.115 4.350 -0.004 0.000 0.268 74 T C 1.921 176.756 174.700 0.224 0.000 1.033 74 T CA 1.690 63.837 62.100 0.078 0.000 1.152 74 T CB -0.378 68.436 68.868 -0.089 0.000 0.859 74 T HN 0.491 nan 8.240 nan 0.000 0.452 75 Q N -0.484 119.450 119.800 0.223 0.000 2.033 75 Q HA -0.052 4.286 4.340 -0.004 0.000 0.196 75 Q C 2.311 178.554 176.000 0.404 0.000 0.970 75 Q CA 0.896 56.943 55.803 0.407 0.000 0.828 75 Q CB -0.185 28.736 28.738 0.306 0.000 0.895 75 Q HN 0.636 nan 8.270 nan 0.000 0.440 76 H N -0.251 119.001 119.070 0.304 0.000 2.492 76 H HA -0.153 4.400 4.556 -0.004 0.000 0.296 76 H C 1.950 177.467 175.328 0.314 0.000 1.095 76 H CA 1.180 57.388 56.048 0.266 0.000 1.281 76 H CB 0.086 29.930 29.762 0.136 0.000 1.374 76 H HN 0.371 nan 8.280 nan 0.000 0.545 77 H N 0.403 119.639 119.070 0.276 0.000 2.357 77 H HA -0.091 4.462 4.556 -0.005 0.000 0.301 77 H C 0.527 175.844 175.328 -0.018 0.000 1.082 77 H CA 1.138 57.234 56.048 0.081 0.000 1.342 77 H CB 0.344 30.066 29.762 -0.066 0.000 1.389 77 H HN 0.499 nan 8.280 nan 0.000 0.511 78 H N 0.119 119.371 119.070 0.302 0.000 2.539 78 H HA 0.056 4.610 4.556 -0.004 0.000 0.293 78 H C 1.413 176.762 175.328 0.035 0.000 1.156 78 H CA -0.048 56.084 56.048 0.141 0.000 1.012 78 H CB -0.385 29.505 29.762 0.214 0.000 1.600 78 H HN 0.489 nan 8.280 nan 0.000 0.538 79 H N -0.566 118.574 119.070 0.117 0.000 2.557 79 H HA -0.083 4.470 4.556 -0.005 0.000 0.287 79 H C -0.480 174.849 175.328 0.001 0.000 1.043 79 H CA 1.045 57.105 56.048 0.020 0.000 1.226 79 H CB -0.108 29.643 29.762 -0.018 0.000 1.361 79 H HN 0.423 nan 8.280 nan 0.000 0.592 80 D N 0.294 120.492 120.400 -0.337 0.000 2.358 80 D HA 0.122 4.759 4.640 -0.004 0.000 0.224 80 D C 1.093 177.314 176.300 -0.132 0.000 1.123 80 D CA -0.023 53.828 54.000 -0.247 0.000 0.833 80 D CB 0.518 41.147 40.800 -0.285 0.000 0.946 80 D HN 0.238 nan 8.370 nan 0.000 0.505 81 L N -0.631 120.516 121.223 -0.127 0.000 2.993 81 L HA 0.292 4.629 4.340 -0.004 0.000 0.264 81 L C 0.008 176.728 176.870 -0.250 0.000 1.154 81 L CA 0.223 54.945 54.840 -0.197 0.000 0.972 81 L CB 1.031 42.930 42.059 -0.267 0.000 1.373 81 L HN -0.157 nan 8.230 nan 0.000 0.564 82 S N -1.154 114.446 115.700 -0.165 0.000 2.433 82 S HA 0.388 4.856 4.470 -0.004 0.000 0.310 82 S C 1.060 175.657 174.600 -0.006 0.000 1.097 82 S CA -0.444 57.694 58.200 -0.102 0.000 1.103 82 S CB 1.295 64.481 63.200 -0.024 0.000 0.992 82 S HN 0.016 nan 8.310 nan 0.000 0.469 83 V N 4.288 124.217 119.914 0.025 0.000 2.302 83 V HA 0.334 4.452 4.120 -0.004 0.000 0.243 83 V C 1.097 177.212 176.094 0.035 0.000 1.036 83 V CA 1.689 64.019 62.300 0.049 0.000 1.020 83 V CB -0.723 31.138 31.823 0.062 0.000 0.657 83 V HN 1.015 nan 8.190 nan 0.000 0.453 84 A N -1.004 121.837 122.820 0.035 0.000 2.522 84 A HA 0.628 4.946 4.320 -0.004 0.000 0.291 84 A C -0.498 177.120 177.584 0.056 0.000 1.039 84 A CA 0.225 52.285 52.037 0.040 0.000 0.643 84 A CB 1.147 20.159 19.000 0.020 0.000 1.310 84 A HN 0.403 nan 8.150 nan 0.000 0.436 85 T N -1.289 113.305 114.554 0.068 0.000 2.993 85 T HA 0.596 4.944 4.350 -0.004 0.000 0.312 85 T C -1.437 173.300 174.700 0.060 0.000 1.115 85 T CA -0.425 61.723 62.100 0.080 0.000 1.027 85 T CB 1.174 70.127 68.868 0.141 0.000 1.116 85 T HN 1.960 nan 8.240 nan 0.000 0.464 86 L N 3.342 124.580 121.223 0.026 0.000 2.305 86 L HA 0.639 4.976 4.340 -0.004 0.000 0.284 86 L C -0.481 176.396 176.870 0.011 0.000 1.013 86 L CA -0.326 54.522 54.840 0.012 0.000 0.819 86 L CB 1.023 43.070 42.059 -0.021 0.000 1.227 86 L HN 0.992 nan 8.230 nan 0.000 0.417 87 H N 3.291 122.306 119.070 -0.091 0.000 2.502 87 H HA 0.791 5.344 4.556 -0.005 0.000 0.338 87 H C -1.376 173.798 175.328 -0.256 0.000 1.155 87 H CA -0.909 55.055 56.048 -0.140 0.000 1.237 87 H CB 1.739 31.446 29.762 -0.092 0.000 1.534 87 H HN 0.459 nan 8.280 nan 0.000 0.523 88 V N 5.203 125.169 119.914 0.088 0.000 2.555 88 V HA 0.059 4.177 4.120 -0.004 0.000 0.283 88 V C -0.932 175.174 176.094 0.021 0.000 1.020 88 V CA -0.878 61.384 62.300 -0.063 0.000 0.883 88 V CB 0.942 32.719 31.823 -0.076 0.000 1.030 88 V HN 0.848 nan 8.190 nan 0.000 0.448 89 H N 5.880 125.030 119.070 0.135 0.000 3.145 89 H HA 0.201 4.755 4.556 -0.004 0.000 0.263 89 H C 1.246 176.567 175.328 -0.013 0.000 1.057 89 H CA -0.022 56.050 56.048 0.041 0.000 1.477 89 H CB 0.656 30.370 29.762 -0.079 0.000 1.529 89 H HN 0.757 nan 8.280 nan 0.000 0.508 90 I N 0.035 120.660 120.570 0.092 0.000 3.684 90 I HA 0.060 4.228 4.170 -0.004 0.000 0.304 90 I C -0.208 175.936 176.117 0.044 0.000 1.278 90 I CA -0.180 61.143 61.300 0.039 0.000 1.272 90 I CB -0.239 37.766 38.000 0.009 0.000 1.029 90 I HN 0.436 nan 8.210 nan 0.000 0.458 91 N N -1.648 117.083 118.700 0.052 0.000 4.001 91 N HA -0.022 4.715 4.740 -0.004 0.000 0.234 91 N C 0.041 175.585 175.510 0.056 0.000 1.314 91 N CA -0.579 52.511 53.050 0.066 0.000 0.781 91 N CB 0.227 38.776 38.487 0.103 0.000 1.509 91 N HN -0.085 nan 8.380 nan 0.000 0.421 92 H N -1.069 118.029 119.070 0.046 0.000 2.387 92 H HA -0.007 4.546 4.556 -0.004 0.000 0.299 92 H C 0.276 175.701 175.328 0.162 0.000 1.099 92 H CA 2.434 58.522 56.048 0.066 0.000 1.315 92 H CB 0.008 29.797 29.762 0.046 0.000 1.380 92 H HN 0.524 nan 8.280 nan 0.000 0.513 93 D N -0.353 120.187 120.400 0.234 0.000 2.338 93 D HA 0.007 4.645 4.640 -0.004 0.000 0.224 93 D C 0.031 176.426 176.300 0.159 0.000 0.967 93 D CA 0.402 54.497 54.000 0.158 0.000 0.896 93 D CB 0.060 40.892 40.800 0.055 0.000 1.028 93 D HN 0.290 nan 8.370 nan 0.000 0.493 94 D N -0.027 120.435 120.400 0.104 0.000 2.253 94 D HA 0.333 4.970 4.640 -0.004 0.000 0.249 94 D C -0.268 176.025 176.300 -0.012 0.000 1.049 94 D CA -0.162 53.857 54.000 0.030 0.000 0.929 94 D CB 1.720 42.538 40.800 0.030 0.000 1.176 94 D HN -0.022 nan 8.370 nan 0.000 0.437 95 C N 0.877 120.065 119.300 -0.187 0.000 2.898 95 C HA 0.574 5.031 4.460 -0.004 0.000 0.304 95 C C -1.089 173.713 174.990 -0.312 0.000 1.237 95 C CA -0.762 58.104 59.018 -0.253 0.000 1.529 95 C CB 1.419 28.887 27.740 -0.453 0.000 2.021 95 C HN 0.528 nan 8.230 nan 0.000 0.474 96 L N 2.875 123.911 121.223 -0.311 0.000 2.353 96 L HA 0.558 4.895 4.340 -0.004 0.000 0.270 96 L C -0.208 176.410 176.870 -0.420 0.000 1.003 96 L CA 0.461 55.132 54.840 -0.282 0.000 0.862 96 L CB 0.334 42.291 42.059 -0.170 0.000 1.221 96 L HN 0.718 nan 8.230 nan 0.000 0.430 97 E N 4.532 124.392 120.200 -0.568 0.000 2.227 97 E HA 0.628 4.975 4.350 -0.004 0.000 0.268 97 E C -1.069 175.199 176.600 -0.554 0.000 0.990 97 E CA -0.751 55.305 56.400 -0.573 0.000 0.856 97 E CB 2.384 31.754 29.700 -0.549 0.000 1.159 97 E HN 0.535 nan 8.360 nan 0.000 0.401 98 I N 1.463 121.874 120.570 -0.265 0.000 2.571 98 I HA 0.342 4.509 4.170 -0.004 0.000 0.286 98 I C -1.093 175.026 176.117 0.003 0.000 1.134 98 I CA -0.474 60.754 61.300 -0.120 0.000 1.052 98 I CB 1.873 39.816 38.000 -0.094 0.000 1.237 98 I HN 0.444 nan 8.210 nan 0.000 0.435 99 A N 6.245 129.136 122.820 0.118 0.000 2.318 99 A HA 0.827 5.145 4.320 -0.004 0.000 0.324 99 A C -0.729 176.929 177.584 0.124 0.000 1.170 99 A CA -0.544 51.593 52.037 0.167 0.000 0.810 99 A CB 1.383 20.576 19.000 0.323 0.000 1.198 99 A HN 0.398 nan 8.150 nan 0.000 0.484 100 V N 3.964 123.922 119.914 0.073 0.000 2.407 100 V HA 0.406 4.524 4.120 -0.004 0.000 0.278 100 V C -0.064 176.067 176.094 0.062 0.000 1.037 100 V CA -0.073 62.254 62.300 0.045 0.000 0.900 100 V CB 0.795 32.603 31.823 -0.025 0.000 0.983 100 V HN 0.745 nan 8.190 nan 0.000 0.459 101 L N 4.574 125.849 121.223 0.087 0.000 2.333 101 L HA 0.749 5.086 4.340 -0.004 0.000 0.269 101 L C -0.358 176.606 176.870 0.157 0.000 1.010 101 L CA -0.804 54.046 54.840 0.017 0.000 0.818 101 L CB 2.044 44.037 42.059 -0.111 0.000 1.306 101 L HN 0.549 nan 8.230 nan 0.000 0.430 102 K N 0.882 121.291 120.400 0.015 0.000 2.535 102 K HA 0.719 5.036 4.320 -0.004 0.000 0.251 102 K C -0.714 175.773 176.600 -0.188 0.000 0.942 102 K CA -0.063 56.154 56.287 -0.116 0.000 0.798 102 K CB 2.301 34.782 32.500 -0.030 0.000 1.267 102 K HN 0.852 nan 8.250 nan 0.000 0.434 103 G N 2.526 111.184 108.800 -0.236 0.000 2.347 103 G HA2 -0.054 3.903 3.960 -0.004 0.000 0.224 103 G HA3 -0.054 3.903 3.960 -0.004 0.000 0.224 103 G C -1.399 173.412 174.900 -0.147 0.000 1.318 103 G CA -0.363 44.633 45.100 -0.173 0.000 1.016 103 G HN 0.642 nan 8.290 nan 0.000 0.469 107 D N 1.247 121.443 120.400 -0.341 0.000 2.133 107 D HA -0.151 4.486 4.640 -0.004 0.000 0.192 107 D C 2.724 178.983 176.300 -0.069 0.000 1.001 107 D CA 1.737 55.712 54.000 -0.041 0.000 0.844 107 D CB -0.329 40.486 40.800 0.025 0.000 0.944 107 D HN 0.184 nan 8.370 nan 0.000 0.447 108 V N 1.476 121.308 119.914 -0.137 0.000 2.215 108 V HA -0.304 3.814 4.120 -0.004 0.000 0.249 108 V C 2.687 178.764 176.094 -0.029 0.000 1.054 108 V CA 1.845 64.085 62.300 -0.100 0.000 1.012 108 V CB -0.621 31.141 31.823 -0.102 0.000 0.639 108 V HN 0.191 nan 8.190 nan 0.000 0.448 109 Q N -0.903 118.822 119.800 -0.125 0.000 2.103 109 Q HA -0.268 4.070 4.340 -0.004 0.000 0.213 109 Q C 2.191 178.142 176.000 -0.081 0.000 1.008 109 Q CA 2.292 58.015 55.803 -0.133 0.000 0.879 109 Q CB -0.626 27.959 28.738 -0.254 0.000 0.946 109 Q HN 0.749 nan 8.270 nan 0.000 0.413 110 H N -0.648 118.393 119.070 -0.048 0.000 2.340 110 H HA -0.172 4.381 4.556 -0.004 0.000 0.294 110 H C 1.895 177.213 175.328 -0.016 0.000 1.056 110 H CA 1.583 57.620 56.048 -0.018 0.000 1.185 110 H CB -1.248 28.518 29.762 0.006 0.000 1.379 110 H HN 0.309 nan 8.280 nan 0.000 0.540 111 F N 1.310 121.200 119.950 -0.100 0.000 2.079 111 F HA -0.370 4.154 4.527 -0.005 0.000 0.296 111 F C 2.605 178.318 175.800 -0.146 0.000 1.084 111 F CA 2.233 60.077 58.000 -0.260 0.000 1.236 111 F CB -0.639 38.138 39.000 -0.372 0.000 0.984 111 F HN 0.201 nan 8.300 nan 0.000 0.488 112 A N 0.065 122.985 122.820 0.167 0.000 1.873 112 A HA -0.257 4.061 4.320 -0.004 0.000 0.218 112 A C 2.045 179.560 177.584 -0.114 0.000 1.193 112 A CA 2.135 54.189 52.037 0.028 0.000 0.629 112 A CB -1.188 17.861 19.000 0.081 0.000 0.826 112 A HN 0.568 nan 8.150 nan 0.000 0.447 113 D N 0.010 120.373 120.400 -0.062 0.000 2.219 113 D HA -0.101 4.536 4.640 -0.004 0.000 0.205 113 D C 0.846 177.075 176.300 -0.118 0.000 0.970 113 D CA 1.028 54.986 54.000 -0.070 0.000 0.851 113 D CB -0.416 40.377 40.800 -0.011 0.000 0.943 113 D HN 0.393 nan 8.370 nan 0.000 0.488 114 D N 0.155 120.464 120.400 -0.152 0.000 2.378 114 D HA -0.063 4.574 4.640 -0.004 0.000 0.222 114 D C 1.790 177.924 176.300 -0.277 0.000 0.980 114 D CA 0.268 54.157 54.000 -0.185 0.000 0.907 114 D CB 0.730 41.418 40.800 -0.186 0.000 0.899 114 D HN 0.158 nan 8.370 nan 0.000 0.527 115 V N 0.103 119.807 119.914 -0.350 0.000 3.050 115 V HA 0.001 4.118 4.120 -0.004 0.000 0.223 115 V C 2.430 178.317 176.094 -0.345 0.000 1.162 115 V CA -0.123 61.913 62.300 -0.440 0.000 1.247 115 V CB -0.284 31.128 31.823 -0.685 0.000 1.125 115 V HN -0.009 nan 8.190 nan 0.000 0.508 116 I N 1.613 121.997 120.570 -0.309 0.000 2.182 116 I HA -0.373 3.794 4.170 -0.004 0.000 0.248 116 I C 2.700 178.746 176.117 -0.118 0.000 1.073 116 I CA 2.076 63.267 61.300 -0.181 0.000 1.335 116 I CB -0.749 37.190 38.000 -0.102 0.000 1.031 116 I HN 0.396 nan 8.210 nan 0.000 0.420 117 A N 0.134 122.887 122.820 -0.111 0.000 1.908 117 A HA -0.165 4.153 4.320 -0.004 0.000 0.218 117 A C 1.301 178.841 177.584 -0.073 0.000 1.181 117 A CA 0.947 52.938 52.037 -0.077 0.000 0.627 117 A CB -0.588 18.372 19.000 -0.067 0.000 0.818 117 A HN 0.484 nan 8.150 nan 0.000 0.445 118 Q N 0.021 119.764 119.800 -0.095 0.000 2.568 118 Q HA -0.111 4.226 4.340 -0.004 0.000 0.367 118 Q C 0.266 176.240 176.000 -0.044 0.000 1.138 118 Q CA 0.390 56.148 55.803 -0.076 0.000 1.109 118 Q CB 0.248 28.923 28.738 -0.105 0.000 1.138 118 Q HN 0.559 nan 8.270 nan 0.000 0.419 119 R N 0.721 121.204 120.500 -0.028 0.000 2.351 119 R HA 0.236 4.573 4.340 -0.004 0.000 0.318 119 R C 0.420 176.725 176.300 0.008 0.000 1.055 119 R CA 1.009 57.101 56.100 -0.013 0.000 0.968 119 R CB -0.048 30.245 30.300 -0.011 0.000 0.974 119 R HN 0.882 nan 8.270 nan 0.000 0.439 120 G N 2.550 111.364 108.800 0.023 0.000 2.288 120 G HA2 -0.173 3.784 3.960 -0.004 0.000 0.205 120 G HA3 -0.173 3.784 3.960 -0.004 0.000 0.205 120 G C -0.562 174.415 174.900 0.128 0.000 1.071 120 G CA -0.166 44.974 45.100 0.067 0.000 0.788 120 G HN 0.548 nan 8.290 nan 0.000 0.491 121 V N 0.302 120.272 119.914 0.094 0.000 2.850 121 V HA 0.280 4.398 4.120 -0.004 0.000 0.284 121 V C 0.600 176.749 176.094 0.092 0.000 0.940 121 V CA -0.962 61.428 62.300 0.150 0.000 1.131 121 V CB 0.277 32.117 31.823 0.028 0.000 1.024 121 V HN 0.529 nan 8.190 nan 0.000 0.513 122 R N 0.985 121.525 120.500 0.067 0.000 2.637 122 R HA 0.547 4.885 4.340 -0.004 0.000 0.269 122 R C 0.949 177.229 176.300 -0.034 0.000 1.089 122 R CA -0.397 55.622 56.100 -0.135 0.000 1.177 122 R CB 0.024 30.108 30.300 -0.359 0.000 1.091 122 R HN 0.635 nan 8.270 nan 0.000 0.540 123 H N -2.517 116.613 119.070 0.100 0.000 2.958 123 H HA -0.149 4.405 4.556 -0.003 0.000 0.274 123 H C 0.559 175.983 175.328 0.160 0.000 1.184 123 H CA 0.595 56.711 56.048 0.115 0.000 1.143 123 H CB -2.060 27.766 29.762 0.107 0.000 1.297 123 H HN 0.883 nan 8.280 nan 0.000 0.356 124 G N -0.142 108.782 108.800 0.207 0.000 2.562 124 G HA2 0.209 4.166 3.960 -0.004 0.000 0.233 124 G HA3 0.209 4.166 3.960 -0.004 0.000 0.233 124 G C -0.247 174.802 174.900 0.249 0.000 1.266 124 G CA 0.734 45.960 45.100 0.210 0.000 0.852 124 G HN 0.714 nan 8.290 nan 0.000 0.581 125 H N 0.268 119.417 119.070 0.131 0.000 3.159 125 H HA 0.320 4.874 4.556 -0.004 0.000 0.313 125 H C -1.788 173.598 175.328 0.097 0.000 1.071 125 H CA -0.999 55.108 56.048 0.099 0.000 1.451 125 H CB 1.192 31.013 29.762 0.099 0.000 2.075 125 H HN 0.554 nan 8.280 nan 0.000 0.443 126 L N 4.327 125.792 121.223 0.402 0.000 2.305 126 L HA 0.450 4.788 4.340 -0.004 0.000 0.284 126 L C -0.815 176.260 176.870 0.342 0.000 1.013 126 L CA -0.282 54.741 54.840 0.306 0.000 0.819 126 L CB 1.501 43.641 42.059 0.134 0.000 1.227 126 L HN 0.681 nan 8.230 nan 0.000 0.417 127 Q N 3.571 123.526 119.800 0.259 0.000 2.312 127 Q HA 0.591 4.928 4.340 -0.004 0.000 0.263 127 Q C -1.433 174.635 176.000 0.113 0.000 0.995 127 Q CA -0.211 55.706 55.803 0.190 0.000 0.853 127 Q CB 1.664 30.466 28.738 0.106 0.000 1.300 127 Q HN 0.830 nan 8.270 nan 0.000 0.448 128 C N 3.281 122.634 119.300 0.088 0.000 2.562 128 C HA 0.701 5.158 4.460 -0.004 0.000 0.332 128 C C -0.695 174.333 174.990 0.063 0.000 1.201 128 C CA -0.746 58.311 59.018 0.065 0.000 1.803 128 C CB 0.692 28.454 27.740 0.037 0.000 2.328 128 C HN 0.816 nan 8.230 nan 0.000 0.500 129 L N 3.530 124.795 121.223 0.070 0.000 2.492 129 L HA 0.290 4.627 4.340 -0.004 0.000 0.259 129 L C -2.381 174.525 176.870 0.060 0.000 1.229 129 L CA -0.845 54.040 54.840 0.076 0.000 0.903 129 L CB 1.137 43.264 42.059 0.113 0.000 1.114 129 L HN 0.497 nan 8.230 nan 0.000 0.494 130 P HA 0.276 nan 4.420 nan 0.000 0.279 130 P C 0.054 177.352 177.300 -0.004 0.000 1.239 130 P CA -0.188 62.907 63.100 -0.008 0.000 0.789 130 P CB 1.215 32.907 31.700 -0.012 0.000 0.933 131 K N 0.000 120.384 120.400 -0.027 0.000 2.780 131 K HA 0.000 4.317 4.320 -0.004 0.000 0.191 131 K CA 0.000 56.277 56.287 -0.017 0.000 0.838 131 K CB 0.000 32.476 32.500 -0.039 0.000 1.064 131 K HN 0.000 nan 8.250 nan 0.000 0.543