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_C 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 0.000 175.999 176.000 -0.001 0.000 1.003 2 Q CA 0.000 55.803 55.803 -0.000 0.000 1.022 2 Q CB 0.000 28.738 28.738 -0.000 0.000 1.108 3 R N 0.781 121.280 120.500 -0.002 0.000 2.538 3 R HA 0.746 5.086 4.340 0.000 0.000 0.292 3 R C -1.063 175.235 176.300 -0.003 0.000 1.008 3 R CA -0.500 55.598 56.100 -0.002 0.000 0.896 3 R CB 1.519 31.818 30.300 -0.002 0.000 1.187 3 R HN 0.484 nan 8.270 nan 0.000 0.440 4 V N -0.074 119.837 119.914 -0.004 0.000 2.962 4 V HA 0.722 4.842 4.120 0.000 0.000 0.313 4 V C -0.888 175.202 176.094 -0.006 0.000 1.099 4 V CA -0.513 61.784 62.300 -0.005 0.000 0.971 4 V CB 2.300 34.120 31.823 -0.005 0.000 1.028 4 V HN 0.697 nan 8.190 nan 0.000 0.430 5 T N 5.462 120.013 114.554 -0.006 0.000 2.807 5 T HA 0.761 5.111 4.350 0.000 0.000 0.279 5 T C -0.148 174.547 174.700 -0.007 0.000 0.993 5 T CA -0.153 61.943 62.100 -0.007 0.000 0.970 5 T CB 1.086 69.951 68.868 -0.006 0.000 0.950 5 T HN 1.047 nan 8.240 nan 0.000 0.441 6 I N 0.008 120.573 120.570 -0.009 0.000 3.206 6 I HA 0.905 5.075 4.170 0.000 0.000 0.313 6 I C -0.644 175.467 176.117 -0.009 0.000 1.103 6 I CA -1.125 60.170 61.300 -0.009 0.000 0.985 6 I CB 2.651 40.645 38.000 -0.011 0.000 1.240 6 I HN 0.612 nan 8.210 nan 0.000 0.464 7 T N 1.967 116.516 114.554 -0.008 0.000 2.879 7 T HA 0.740 5.090 4.350 0.000 0.000 0.290 7 T C -0.831 173.864 174.700 -0.008 0.000 0.993 7 T CA -0.641 61.454 62.100 -0.008 0.000 0.975 7 T CB 1.425 70.290 68.868 -0.006 0.000 0.981 7 T HN 0.711 nan 8.240 nan 0.000 0.439 8 L N -0.126 121.091 121.223 -0.009 0.000 2.388 8 L HA 0.678 5.018 4.340 0.000 0.000 0.264 8 L C -0.283 176.582 176.870 -0.009 0.000 0.998 8 L CA -1.166 53.668 54.840 -0.010 0.000 0.817 8 L CB 1.140 43.191 42.059 -0.013 0.000 1.338 8 L HN 0.730 nan 8.230 nan 0.000 0.414 9 D N 0.191 120.587 120.400 -0.007 0.000 2.493 9 D HA -0.080 4.560 4.640 0.000 0.000 0.240 9 D C 0.066 176.362 176.300 -0.007 0.000 1.142 9 D CA -0.001 53.995 54.000 -0.006 0.000 0.872 9 D CB 1.024 41.821 40.800 -0.005 0.000 1.173 9 D HN 0.701 nan 8.370 nan 0.000 0.467 10 D N 2.002 122.399 120.400 -0.006 0.000 2.200 10 D HA -0.264 4.376 4.640 0.000 0.000 0.192 10 D C 1.222 177.518 176.300 -0.006 0.000 1.008 10 D CA 1.572 55.568 54.000 -0.006 0.000 0.872 10 D CB 0.025 40.822 40.800 -0.005 0.000 0.923 10 D HN 0.563 nan 8.370 nan 0.000 0.447 11 D N 1.120 121.517 120.400 -0.005 0.000 2.095 11 D HA -0.137 4.503 4.640 0.000 0.000 0.192 11 D C 2.340 178.636 176.300 -0.007 0.000 0.990 11 D CA 0.558 54.555 54.000 -0.005 0.000 0.836 11 D CB -0.597 40.200 40.800 -0.004 0.000 0.979 11 D HN 0.168 nan 8.370 nan 0.000 0.447 12 L N 0.297 121.515 121.223 -0.008 0.000 1.978 12 L HA -0.215 4.125 4.340 0.000 0.000 0.218 12 L C 2.812 179.673 176.870 -0.014 0.000 1.075 12 L CA 1.517 56.351 54.840 -0.011 0.000 0.767 12 L CB -0.509 41.543 42.059 -0.011 0.000 0.890 12 L HN 0.223 nan 8.230 nan 0.000 0.434 13 L N 0.198 121.412 121.223 -0.014 0.000 2.051 13 L HA -0.303 4.037 4.340 0.000 0.000 0.214 13 L C 2.769 179.630 176.870 -0.016 0.000 1.076 13 L CA 2.445 57.275 54.840 -0.017 0.000 0.758 13 L CB -0.658 41.392 42.059 -0.015 0.000 0.890 13 L HN 0.483 nan 8.230 nan 0.000 0.433 14 E N -0.826 119.367 120.200 -0.011 0.000 2.058 14 E HA -0.259 4.091 4.350 0.000 0.000 0.194 14 E C 1.960 178.555 176.600 -0.009 0.000 0.997 14 E CA 2.205 58.599 56.400 -0.008 0.000 0.801 14 E CB -1.739 27.957 29.700 -0.006 0.000 0.746 14 E HN 0.703 nan 8.360 nan 0.000 0.450 15 T N 0.563 115.111 114.554 -0.010 0.000 2.759 15 T HA -0.116 4.234 4.350 0.000 0.000 0.269 15 T C 2.042 176.733 174.700 -0.015 0.000 1.042 15 T CA 1.403 63.497 62.100 -0.009 0.000 1.140 15 T CB -0.323 68.540 68.868 -0.009 0.000 0.864 15 T HN 0.318 nan 8.240 nan 0.000 0.455 16 L N 1.590 122.799 121.223 -0.023 0.000 1.988 16 L HA -0.024 4.316 4.340 0.000 0.000 0.207 16 L C 1.850 178.697 176.870 -0.038 0.000 1.071 16 L CA 1.937 56.754 54.840 -0.039 0.000 0.744 16 L CB -0.814 41.217 42.059 -0.047 0.000 0.893 16 L HN 0.016 nan 8.230 nan 0.000 0.433 17 D N -0.721 119.662 120.400 -0.028 0.000 2.182 17 D HA -0.192 4.448 4.640 0.000 0.000 0.201 17 D C 2.448 178.745 176.300 -0.005 0.000 0.986 17 D CA 1.398 55.386 54.000 -0.019 0.000 0.847 17 D CB -0.137 40.655 40.800 -0.013 0.000 0.942 17 D HN 0.608 nan 8.370 nan 0.000 0.467 18 S N 0.080 115.778 115.700 -0.003 0.000 2.353 18 S HA -0.207 4.263 4.470 0.000 0.000 0.222 18 S C 2.003 176.614 174.600 0.018 0.000 1.035 18 S CA 0.793 58.997 58.200 0.007 0.000 1.025 18 S CB -0.750 62.454 63.200 0.005 0.000 0.902 18 S HN 0.247 nan 8.310 nan 0.000 0.440 19 L N 1.929 123.159 121.223 0.012 0.000 2.042 19 L HA -0.066 4.274 4.340 0.000 0.000 0.210 19 L C 2.762 179.671 176.870 0.065 0.000 1.076 19 L CA 2.134 56.994 54.840 0.033 0.000 0.749 19 L CB -1.235 40.825 42.059 0.003 0.000 0.893 19 L HN 0.505 nan 8.230 nan 0.000 0.432 20 S N -1.187 114.523 115.700 0.017 0.000 2.369 20 S HA -0.317 4.153 4.470 0.000 0.000 0.225 20 S C 1.919 176.590 174.600 0.117 0.000 1.043 20 S CA 2.071 60.300 58.200 0.048 0.000 1.074 20 S CB -0.213 62.983 63.200 -0.005 0.000 0.962 20 S HN 0.655 nan 8.310 nan 0.000 0.433 21 Q N 0.566 120.405 119.800 0.066 0.000 2.020 21 Q HA 0.113 4.453 4.340 0.000 0.000 0.198 21 Q C 2.357 178.391 176.000 0.058 0.000 0.974 21 Q CA 1.380 57.217 55.803 0.058 0.000 0.829 21 Q CB -0.431 28.327 28.738 0.033 0.000 0.894 21 Q HN 0.549 nan 8.270 nan 0.000 0.433 22 R N 0.768 121.298 120.500 0.050 0.000 2.133 22 R HA -0.128 4.212 4.340 0.000 0.000 0.245 22 R C 0.363 176.693 176.300 0.049 0.000 1.137 22 R CA 1.506 57.631 56.100 0.042 0.000 0.947 22 R CB 0.102 30.424 30.300 0.036 0.000 0.865 22 R HN 0.054 nan 8.270 nan 0.000 0.437 23 R N -0.487 120.064 120.500 0.086 0.000 3.194 23 R HA 0.213 4.553 4.340 0.000 0.000 0.306 23 R C 0.062 176.391 176.300 0.049 0.000 1.347 23 R CA 0.219 56.362 56.100 0.072 0.000 1.540 23 R CB 1.402 31.756 30.300 0.090 0.000 1.352 23 R HN 0.593 nan 8.270 nan 0.000 0.621 24 G N 1.080 109.888 108.800 0.013 0.000 4.257 24 G HA2 -0.351 3.609 3.960 0.000 0.000 0.270 24 G HA3 -0.351 3.609 3.960 0.000 0.000 0.270 24 G C -0.509 174.405 174.900 0.023 0.000 1.717 24 G CA -0.255 44.802 45.100 -0.070 0.000 1.170 24 G HN 0.437 nan 8.290 nan 0.000 0.642 25 Y N 2.936 123.233 120.300 -0.004 0.000 2.857 25 Y HA 0.282 4.832 4.550 0.000 0.000 0.373 25 Y C 1.150 177.048 175.900 -0.003 0.000 1.346 25 Y CA -0.212 57.886 58.100 -0.004 0.000 1.736 25 Y CB -0.474 37.984 38.460 -0.003 0.000 1.236 25 Y HN 0.262 nan 8.280 nan 0.000 0.507 26 N N 3.526 122.310 118.700 0.141 0.000 2.597 26 N HA -0.037 4.703 4.740 0.000 0.000 0.269 26 N C -0.542 175.011 175.510 0.071 0.000 1.204 26 N CA 0.054 53.156 53.050 0.085 0.000 0.947 26 N CB -0.213 38.304 38.487 0.050 0.000 1.258 26 N HN 0.585 nan 8.380 nan 0.000 0.508 27 N N 0.632 119.390 118.700 0.096 0.000 2.480 27 N HA 0.136 4.876 4.740 0.000 0.000 0.289 27 N C 0.685 176.197 175.510 0.003 0.000 1.073 27 N CA -0.370 52.713 53.050 0.055 0.000 0.885 27 N CB 1.573 40.107 38.487 0.078 0.000 1.421 27 N HN 0.014 nan 8.380 nan 0.000 0.503 28 R N 2.229 122.715 120.500 -0.024 0.000 2.073 28 R HA -0.058 4.282 4.340 0.000 0.000 0.234 28 R C 1.135 177.382 176.300 -0.087 0.000 1.134 28 R CA 1.732 57.792 56.100 -0.067 0.000 0.952 28 R CB -0.045 30.228 30.300 -0.044 0.000 0.850 28 R HN 0.541 nan 8.270 nan 0.000 0.433 29 S N 0.869 116.540 115.700 -0.047 0.000 2.369 29 S HA -0.202 4.268 4.470 0.000 0.000 0.225 29 S C 1.699 176.265 174.600 -0.056 0.000 1.043 29 S CA 1.580 59.756 58.200 -0.040 0.000 1.074 29 S CB -0.333 62.859 63.200 -0.013 0.000 0.962 29 S HN 0.401 nan 8.310 nan 0.000 0.433 30 E N 0.988 121.171 120.200 -0.028 0.000 2.023 30 E HA -0.178 4.172 4.350 0.000 0.000 0.196 30 E C 2.439 178.927 176.600 -0.186 0.000 1.003 30 E CA 1.204 57.605 56.400 0.002 0.000 0.809 30 E CB -0.647 29.160 29.700 0.177 0.000 0.755 30 E HN 0.412 nan 8.360 nan 0.000 0.449 31 A N 1.635 124.135 122.820 -0.534 0.000 1.906 31 A HA -0.286 4.034 4.320 0.000 0.000 0.222 31 A C 2.366 179.698 177.584 -0.419 0.000 1.282 31 A CA 2.299 53.756 52.037 -0.966 0.000 0.675 31 A CB -1.134 17.433 19.000 -0.721 0.000 0.838 31 A HN 0.297 nan 8.150 nan 0.000 0.469 32 I N -1.085 119.343 120.570 -0.237 0.000 2.099 32 I HA -0.337 3.833 4.170 0.000 0.000 0.239 32 I C 2.854 178.920 176.117 -0.084 0.000 1.066 32 I CA 1.960 63.183 61.300 -0.128 0.000 1.324 32 I CB -0.500 37.449 38.000 -0.086 0.000 1.037 32 I HN 0.379 nan 8.210 nan 0.000 0.401 33 R N 0.571 121.034 120.500 -0.062 0.000 2.115 33 R HA -0.249 4.091 4.340 0.000 0.000 0.239 33 R C 1.970 178.268 176.300 -0.003 0.000 1.133 33 R CA 2.246 58.333 56.100 -0.021 0.000 0.935 33 R CB -0.856 29.444 30.300 -0.001 0.000 0.853 33 R HN 0.366 nan 8.270 nan 0.000 0.433 34 D N 0.497 120.905 120.400 0.014 0.000 2.158 34 D HA -0.131 4.509 4.640 0.000 0.000 0.197 34 D C 1.851 178.170 176.300 0.032 0.000 0.995 34 D CA 1.115 55.153 54.000 0.064 0.000 0.846 34 D CB -0.137 40.776 40.800 0.189 0.000 0.941 34 D HN 0.258 nan 8.370 nan 0.000 0.456 35 I N -0.290 120.273 120.570 -0.012 0.000 2.546 35 I HA -0.164 4.006 4.170 0.000 0.000 0.255 35 I C 1.848 177.963 176.117 -0.004 0.000 1.163 35 I CA 0.173 61.467 61.300 -0.010 0.000 1.457 35 I CB 0.040 38.017 38.000 -0.038 0.000 1.092 35 I HN 0.049 nan 8.210 nan 0.000 0.434 36 L N 0.852 122.070 121.223 -0.009 0.000 2.068 36 L HA -0.055 4.285 4.340 0.000 0.000 0.204 36 L C 2.573 179.448 176.870 0.007 0.000 1.076 36 L CA 1.693 56.531 54.840 -0.003 0.000 0.753 36 L CB -0.723 41.331 42.059 -0.008 0.000 0.910 36 L HN 0.097 nan 8.230 nan 0.000 0.439 37 R N -1.398 119.110 120.500 0.013 0.000 2.148 37 R HA -0.064 4.276 4.340 0.000 0.000 0.227 37 R C 2.202 178.516 176.300 0.023 0.000 1.103 37 R CA 1.155 57.267 56.100 0.019 0.000 0.983 37 R CB -0.294 30.021 30.300 0.025 0.000 0.874 37 R HN 0.335 nan 8.270 nan 0.000 0.451 38 S N 1.227 116.943 115.700 0.026 0.000 2.348 38 S HA -0.160 4.310 4.470 0.000 0.000 0.221 38 S C 2.163 176.778 174.600 0.025 0.000 1.033 38 S CA 1.261 59.480 58.200 0.031 0.000 1.010 38 S CB -0.289 62.931 63.200 0.033 0.000 0.891 38 S HN 0.469 nan 8.310 nan 0.000 0.442 39 A N 2.267 125.098 122.820 0.019 0.000 1.842 39 A HA -0.127 4.193 4.320 0.000 0.000 0.217 39 A C 2.162 179.755 177.584 0.015 0.000 1.206 39 A CA 1.686 53.732 52.037 0.015 0.000 0.630 39 A CB -1.209 17.796 19.000 0.009 0.000 0.839 39 A HN 0.432 nan 8.150 nan 0.000 0.447 40 L N -0.916 120.316 121.223 0.013 0.000 1.997 40 L HA -0.324 4.016 4.340 0.000 0.000 0.216 40 L C 3.143 180.022 176.870 0.016 0.000 1.074 40 L CA 1.613 56.461 54.840 0.013 0.000 0.763 40 L CB -1.004 41.062 42.059 0.012 0.000 0.890 40 L HN 0.522 nan 8.230 nan 0.000 0.434 41 A N -0.196 122.635 122.820 0.019 0.000 1.859 41 A HA -0.332 3.988 4.320 0.000 0.000 0.217 41 A C 2.507 180.104 177.584 0.022 0.000 1.198 41 A CA 3.044 55.094 52.037 0.022 0.000 0.629 41 A CB -1.208 17.809 19.000 0.027 0.000 0.830 41 A HN 0.468 nan 8.150 nan 0.000 0.446 42 Q N -1.573 118.241 119.800 0.024 0.000 1.998 42 Q HA -0.199 4.141 4.340 0.000 0.000 0.209 42 Q C 1.866 177.877 176.000 0.020 0.000 1.002 42 Q CA 3.010 58.828 55.803 0.024 0.000 0.858 42 Q CB -1.877 26.877 28.738 0.026 0.000 0.932 42 Q HN 1.320 nan 8.270 nan 0.000 0.416 43 E N -0.127 120.083 120.200 0.017 0.000 2.705 43 E HA 0.567 4.917 4.350 0.000 0.000 0.272 43 E C 0.987 177.594 176.600 0.012 0.000 1.528 43 E CA 0.849 57.258 56.400 0.014 0.000 1.750 43 E CB -1.000 28.708 29.700 0.012 0.000 1.439 43 E HN 1.109 nan 8.360 nan 0.000 0.449 44 A N -1.545 121.283 122.820 0.013 0.000 1.827 44 A HA 0.459 4.779 4.320 0.000 0.000 0.196 44 A C 2.375 179.965 177.584 0.010 0.000 1.833 44 A CA 1.369 53.413 52.037 0.011 0.000 1.363 44 A CB -0.311 18.696 19.000 0.012 0.000 1.439 44 A HN 0.703 nan 8.150 nan 0.000 0.391 45 T N -1.572 112.990 114.554 0.013 0.000 2.951 45 T HA 0.310 4.660 4.350 0.000 0.000 0.268 45 T C 1.481 176.189 174.700 0.013 0.000 1.073 45 T CA 2.283 64.390 62.100 0.012 0.000 1.134 45 T CB -0.390 68.487 68.868 0.016 0.000 0.884 45 T HN 0.953 nan 8.240 nan 0.000 0.479 46 Q N 0.610 120.419 119.800 0.015 0.000 2.819 46 Q HA 0.637 4.977 4.340 0.000 0.000 0.392 46 Q C -0.132 175.876 176.000 0.014 0.000 1.088 46 Q CA -0.622 55.191 55.803 0.016 0.000 1.062 46 Q CB -0.262 28.487 28.738 0.018 0.000 1.369 46 Q HN 0.816 nan 8.270 nan 0.000 0.434 47 Q N -0.843 118.964 119.800 0.011 0.000 2.295 47 Q HA 0.512 4.852 4.340 0.000 0.000 0.268 47 Q C -0.848 175.156 176.000 0.006 0.000 1.010 47 Q CA -0.461 55.348 55.803 0.009 0.000 0.856 47 Q CB 1.374 30.116 28.738 0.007 0.000 1.349 47 Q HN 0.948 nan 8.270 nan 0.000 0.412 48 H N 0.781 119.855 119.070 0.006 0.000 2.929 48 H HA 0.463 5.019 4.556 0.000 0.000 0.317 48 H C 1.167 176.494 175.328 -0.002 0.000 1.031 48 H CA 0.941 56.992 56.048 0.004 0.000 1.466 48 H CB 0.695 30.460 29.762 0.005 0.000 1.482 48 H HN 1.184 nan 8.280 nan 0.000 0.561 49 G N 1.697 110.493 108.800 -0.007 0.000 2.391 49 G HA2 -0.202 3.758 3.960 0.000 0.000 0.204 49 G HA3 -0.202 3.758 3.960 0.000 0.000 0.204 49 G C 0.795 175.684 174.900 -0.019 0.000 1.012 49 G CA 0.122 45.215 45.100 -0.013 0.000 0.651 49 G HN 1.101 nan 8.290 nan 0.000 0.494 50 T N 2.824 117.369 114.554 -0.015 0.000 2.902 50 T HA 0.460 4.810 4.350 0.000 0.000 0.301 50 T C 0.125 174.805 174.700 -0.034 0.000 1.012 50 T CA 0.847 62.936 62.100 -0.018 0.000 1.151 50 T CB 1.563 70.426 68.868 -0.009 0.000 0.946 50 T HN 0.595 nan 8.240 nan 0.000 0.542 51 Q N 1.230 121.003 119.800 -0.045 0.000 2.496 51 Q HA 0.695 5.035 4.340 0.000 0.000 0.286 51 Q C -0.161 175.791 176.000 -0.080 0.000 1.103 51 Q CA -0.581 55.174 55.803 -0.080 0.000 0.813 51 Q CB 2.194 30.876 28.738 -0.094 0.000 1.444 51 Q HN 0.854 nan 8.270 nan 0.000 0.443 52 G N 0.498 109.210 108.800 -0.146 0.000 2.566 52 G HA2 0.251 4.211 3.960 0.000 0.000 0.138 52 G HA3 0.251 4.211 3.960 0.000 0.000 0.138 52 G C -1.783 172.934 174.900 -0.305 0.000 1.133 52 G CA -0.506 44.522 45.100 -0.120 0.000 1.037 52 G HN 0.443 nan 8.290 nan 0.000 0.491 53 F N 0.548 120.466 119.950 -0.054 0.000 2.679 53 F HA 0.903 5.430 4.527 0.000 0.000 0.341 53 F C 0.485 176.248 175.800 -0.061 0.000 1.095 53 F CA 0.158 58.120 58.000 -0.063 0.000 1.004 53 F CB 2.503 41.472 39.000 -0.052 0.000 1.388 53 F HN 1.097 nan 8.300 nan 0.000 0.505 54 A N 0.156 123.088 122.820 0.186 0.000 2.590 54 A HA 0.642 4.962 4.320 0.000 0.000 0.296 54 A C -2.310 175.302 177.584 0.048 0.000 1.050 54 A CA -0.635 51.442 52.037 0.067 0.000 0.697 54 A CB 1.060 20.061 19.000 0.003 0.000 1.277 54 A HN 0.467 nan 8.150 nan 0.000 0.411 55 V N 2.287 122.210 119.914 0.014 0.000 2.284 55 V HA 0.416 4.536 4.120 0.000 0.000 0.274 55 V C -0.581 175.504 176.094 -0.015 0.000 1.023 55 V CA -0.254 62.048 62.300 0.003 0.000 0.808 55 V CB 0.922 32.748 31.823 0.005 0.000 1.035 55 V HN 0.815 nan 8.190 nan 0.000 0.445 56 L N 6.238 127.466 121.223 0.010 0.000 2.268 56 L HA 0.606 4.946 4.340 0.000 0.000 0.289 56 L C 0.522 177.367 176.870 -0.041 0.000 1.064 56 L CA 0.483 55.351 54.840 0.047 0.000 0.824 56 L CB 1.035 43.205 42.059 0.186 0.000 1.202 56 L HN 0.705 nan 8.230 nan 0.000 0.433 57 S N 4.483 120.174 115.700 -0.015 0.000 2.509 57 S HA 0.869 5.339 4.470 0.000 0.000 0.297 57 S C -0.786 173.820 174.600 0.010 0.000 1.118 57 S CA -0.488 57.640 58.200 -0.120 0.000 1.074 57 S CB 1.462 64.666 63.200 0.007 0.000 1.038 57 S HN 0.635 nan 8.310 nan 0.000 0.498 58 Y N -1.077 119.289 120.300 0.109 0.000 2.689 58 Y HA 0.793 5.343 4.550 0.000 0.000 0.333 58 Y C -1.497 174.495 175.900 0.153 0.000 1.208 58 Y CA -1.544 56.629 58.100 0.121 0.000 1.055 58 Y CB 0.259 38.761 38.460 0.070 0.000 1.304 58 Y HN 0.522 nan 8.280 nan 0.000 0.455 59 V N 1.604 121.793 119.914 0.458 0.000 3.046 59 V HA 0.832 4.952 4.120 0.000 0.000 0.316 59 V C -1.300 175.071 176.094 0.461 0.000 1.104 59 V CA -0.789 61.744 62.300 0.389 0.000 1.006 59 V CB 1.941 33.921 31.823 0.261 0.000 1.058 59 V HN 1.152 nan 8.190 nan 0.000 0.440 60 Y N -1.477 118.878 120.300 0.092 0.000 2.786 60 Y HA 0.661 5.211 4.550 0.000 0.000 0.365 60 Y C -0.814 175.121 175.900 0.058 0.000 1.171 60 Y CA -0.804 57.325 58.100 0.048 0.000 1.214 60 Y CB 0.308 38.787 38.460 0.033 0.000 1.411 60 Y HN 0.740 nan 8.280 nan 0.000 0.485 61 E N -0.980 119.147 120.200 -0.121 0.000 2.231 61 E HA 0.521 4.871 4.350 0.000 0.000 0.277 61 E C 0.168 176.651 176.600 -0.196 0.000 0.999 61 E CA -0.230 56.059 56.400 -0.184 0.000 0.827 61 E CB 0.228 29.900 29.700 -0.047 0.000 1.101 61 E HN 1.686 nan 8.360 nan 0.000 0.393 62 H N -0.327 118.622 119.070 -0.202 0.000 2.547 62 H HA 0.437 4.993 4.556 0.000 0.000 0.266 62 H C 1.792 177.105 175.328 -0.024 0.000 0.988 62 H CA 1.760 57.754 56.048 -0.090 0.000 1.147 62 H CB -0.400 29.307 29.762 -0.091 0.000 1.365 62 H HN 0.841 nan 8.280 nan 0.000 0.589 63 E N 0.455 120.643 120.200 -0.020 0.000 2.385 63 E HA 0.309 4.659 4.350 0.000 0.000 0.194 63 E C 1.358 177.967 176.600 0.016 0.000 1.013 63 E CA 0.715 57.115 56.400 -0.000 0.000 0.866 63 E CB -0.425 29.276 29.700 0.001 0.000 0.832 63 E HN 1.015 nan 8.360 nan 0.000 0.500 64 K N 0.386 120.805 120.400 0.032 0.000 2.234 64 K HA 0.663 4.983 4.320 0.000 0.000 0.277 64 K C 1.440 178.068 176.600 0.046 0.000 1.038 64 K CA 0.214 56.524 56.287 0.038 0.000 0.888 64 K CB 0.287 32.816 32.500 0.048 0.000 1.091 64 K HN 0.489 nan 8.250 nan 0.000 0.467 65 R N 0.868 121.386 120.500 0.030 0.000 2.096 65 R HA -0.052 4.288 4.340 0.000 0.000 0.235 65 R C 1.842 178.160 176.300 0.030 0.000 1.127 65 R CA 2.383 58.500 56.100 0.028 0.000 0.968 65 R CB -1.274 29.035 30.300 0.016 0.000 0.861 65 R HN 1.067 nan 8.270 nan 0.000 0.440 66 D N -1.056 119.358 120.400 0.024 0.000 2.561 66 D HA 0.611 5.251 4.640 0.000 0.000 0.232 66 D C 1.185 177.495 176.300 0.017 0.000 1.198 66 D CA 0.578 54.586 54.000 0.013 0.000 0.826 66 D CB -0.147 40.652 40.800 -0.001 0.000 0.992 66 D HN 0.650 nan 8.370 nan 0.000 0.490 67 L N -1.421 119.834 121.223 0.054 0.000 2.920 67 L HA 0.792 5.132 4.340 0.000 0.000 0.168 67 L C 2.853 179.798 176.870 0.126 0.000 1.141 67 L CA 1.020 55.910 54.840 0.084 0.000 0.859 67 L CB -0.987 41.169 42.059 0.162 0.000 1.398 67 L HN 0.487 nan 8.230 nan 0.000 0.517 68 A N -0.240 122.733 122.820 0.255 0.000 1.933 68 A HA -0.115 4.205 4.320 0.000 0.000 0.218 68 A C 2.572 180.255 177.584 0.166 0.000 1.175 68 A CA 2.244 54.494 52.037 0.355 0.000 0.628 68 A CB -0.823 18.372 19.000 0.325 0.000 0.814 68 A HN 0.708 nan 8.150 nan 0.000 0.444 69 S N -0.491 115.268 115.700 0.099 0.000 2.345 69 S HA -0.080 4.390 4.470 0.000 0.000 0.220 69 S C 2.549 177.169 174.600 0.034 0.000 1.031 69 S CA 1.720 59.956 58.200 0.061 0.000 0.996 69 S CB -0.632 62.592 63.200 0.039 0.000 0.882 69 S HN 0.836 nan 8.310 nan 0.000 0.445 70 R N 1.631 122.132 120.500 0.001 0.000 2.082 70 R HA 0.024 4.364 4.340 0.000 0.000 0.234 70 R C 2.108 178.376 176.300 -0.053 0.000 1.136 70 R CA 1.775 57.855 56.100 -0.035 0.000 0.935 70 R CB -1.835 28.425 30.300 -0.065 0.000 0.842 70 R HN 0.488 nan 8.270 nan 0.000 0.430 71 I N 0.205 120.712 120.570 -0.104 0.000 2.132 71 I HA -0.388 3.782 4.170 0.000 0.000 0.238 71 I C 2.546 178.643 176.117 -0.033 0.000 1.012 71 I CA 2.516 63.725 61.300 -0.152 0.000 1.288 71 I CB -0.694 37.147 38.000 -0.265 0.000 0.997 71 I HN 0.320 nan 8.210 nan 0.000 0.402 72 V N -0.343 119.600 119.914 0.048 0.000 2.332 72 V HA -0.329 3.791 4.120 0.000 0.000 0.248 72 V C 2.589 178.800 176.094 0.195 0.000 1.055 72 V CA 2.572 64.954 62.300 0.135 0.000 1.038 72 V CB -0.032 31.899 31.823 0.180 0.000 0.651 72 V HN 0.546 nan 8.190 nan 0.000 0.450 73 S N -0.404 115.373 115.700 0.129 0.000 2.344 73 S HA -0.210 4.260 4.470 0.000 0.000 0.217 73 S C 1.979 176.652 174.600 0.123 0.000 1.033 73 S CA 2.381 60.657 58.200 0.126 0.000 1.017 73 S CB -0.724 62.502 63.200 0.044 0.000 0.941 73 S HN 0.782 nan 8.310 nan 0.000 0.430 74 T N 1.365 115.927 114.554 0.015 0.000 2.996 74 T HA -0.115 4.235 4.350 0.000 0.000 0.271 74 T C 1.733 176.452 174.700 0.032 0.000 1.126 74 T CA 1.425 63.492 62.100 -0.054 0.000 1.103 74 T CB -0.266 68.479 68.868 -0.206 0.000 0.870 74 T HN 0.523 nan 8.240 nan 0.000 0.528 75 Q N -0.333 119.511 119.800 0.074 0.000 2.134 75 Q HA -0.041 4.299 4.340 0.000 0.000 0.195 75 Q C 2.144 178.306 176.000 0.270 0.000 0.958 75 Q CA 0.485 56.383 55.803 0.158 0.000 0.840 75 Q CB 0.081 28.902 28.738 0.139 0.000 0.918 75 Q HN 0.547 nan 8.270 nan 0.000 0.467 76 H N -0.543 118.654 119.070 0.213 0.000 2.456 76 H HA -0.160 4.396 4.556 0.000 0.000 0.296 76 H C 1.962 177.421 175.328 0.218 0.000 1.079 76 H CA 1.699 57.861 56.048 0.189 0.000 1.322 76 H CB -0.056 29.750 29.762 0.073 0.000 1.388 76 H HN 0.512 nan 8.280 nan 0.000 0.538 77 H N 0.253 119.454 119.070 0.220 0.000 2.292 77 H HA -0.171 4.385 4.556 0.000 0.000 0.292 77 H C 0.676 176.161 175.328 0.261 0.000 1.100 77 H CA 2.126 58.250 56.048 0.126 0.000 1.238 77 H CB -0.533 29.215 29.762 -0.023 0.000 1.355 77 H HN 0.402 nan 8.280 nan 0.000 0.484 78 H N 0.372 119.340 119.070 -0.170 0.000 2.412 78 H HA 0.068 4.624 4.556 0.000 0.000 0.239 78 H C 0.722 176.119 175.328 0.116 0.000 1.388 78 H CA 0.023 55.990 56.048 -0.135 0.000 1.148 78 H CB 0.003 29.723 29.762 -0.070 0.000 1.637 78 H HN 0.645 nan 8.280 nan 0.000 0.542 79 H N 0.229 119.385 119.070 0.142 0.000 2.568 79 H HA -0.097 4.459 4.556 0.000 0.000 0.281 79 H C 0.584 175.916 175.328 0.007 0.000 1.028 79 H CA 1.130 57.225 56.048 0.078 0.000 1.199 79 H CB -0.336 29.498 29.762 0.119 0.000 1.352 79 H HN 0.654 nan 8.280 nan 0.000 0.605 80 D N 0.026 120.139 120.400 -0.478 0.000 2.340 80 D HA 0.033 4.673 4.640 0.000 0.000 0.220 80 D C 1.768 177.873 176.300 -0.326 0.000 1.039 80 D CA 0.021 53.743 54.000 -0.463 0.000 0.866 80 D CB -0.069 40.477 40.800 -0.423 0.000 0.913 80 D HN 0.386 nan 8.370 nan 0.000 0.523 81 L N -0.696 120.343 121.223 -0.305 0.000 2.575 81 L HA 0.195 4.535 4.340 0.000 0.000 0.228 81 L C 0.920 177.576 176.870 -0.357 0.000 1.075 81 L CA -0.168 54.440 54.840 -0.386 0.000 0.867 81 L CB 0.354 42.078 42.059 -0.557 0.000 1.097 81 L HN -0.027 nan 8.230 nan 0.000 0.485 82 S N -0.089 115.469 115.700 -0.237 0.000 2.474 82 S HA 0.214 4.684 4.470 0.000 0.000 0.276 82 S C 0.967 175.523 174.600 -0.074 0.000 1.227 82 S CA -0.470 57.649 58.200 -0.135 0.000 1.050 82 S CB 1.452 64.650 63.200 -0.004 0.000 0.939 82 S HN 0.001 nan 8.310 nan 0.000 0.490 83 V N 4.614 124.502 119.914 -0.043 0.000 2.379 83 V HA 0.401 4.521 4.120 0.000 0.000 0.243 83 V C 1.046 177.152 176.094 0.020 0.000 1.035 83 V CA 1.467 63.772 62.300 0.009 0.000 1.035 83 V CB -0.714 31.157 31.823 0.080 0.000 0.673 83 V HN 1.009 nan 8.190 nan 0.000 0.457 84 A N -1.614 121.218 122.820 0.021 0.000 2.456 84 A HA 0.650 4.970 4.320 0.000 0.000 0.294 84 A C -0.812 176.792 177.584 0.034 0.000 1.057 84 A CA -0.149 51.905 52.037 0.028 0.000 0.623 84 A CB 1.153 20.169 19.000 0.027 0.000 1.338 84 A HN -0.007 nan 8.150 nan 0.000 0.464 85 T N 1.047 115.626 114.554 0.042 0.000 3.335 85 T HA 0.453 4.803 4.350 0.000 0.000 0.321 85 T C -1.264 173.472 174.700 0.060 0.000 0.960 85 T CA -0.254 61.878 62.100 0.053 0.000 1.034 85 T CB 0.815 69.738 68.868 0.091 0.000 1.040 85 T HN 1.102 nan 8.240 nan 0.000 0.454 86 L N 4.173 125.416 121.223 0.034 0.000 2.349 86 L HA 0.605 4.945 4.340 0.000 0.000 0.275 86 L C -0.317 176.601 176.870 0.078 0.000 1.115 86 L CA 0.112 54.975 54.840 0.038 0.000 0.820 86 L CB 0.350 42.410 42.059 0.002 0.000 1.135 86 L HN 0.796 nan 8.230 nan 0.000 0.445 87 H N 3.218 122.262 119.070 -0.043 0.000 2.759 87 H HA 0.712 5.269 4.556 0.000 0.000 0.354 87 H C -1.702 173.525 175.328 -0.169 0.000 1.074 87 H CA -0.920 55.097 56.048 -0.052 0.000 1.226 87 H CB 1.682 31.450 29.762 0.009 0.000 1.648 87 H HN 0.480 nan 8.280 nan 0.000 0.529 88 V N 4.815 124.651 119.914 -0.129 0.000 2.555 88 V HA 0.167 4.287 4.120 0.000 0.000 0.302 88 V C -0.418 175.610 176.094 -0.111 0.000 1.038 88 V CA -0.899 61.327 62.300 -0.124 0.000 0.887 88 V CB 1.612 33.387 31.823 -0.079 0.000 0.991 88 V HN 0.845 nan 8.190 nan 0.000 0.434 89 H N 5.656 124.799 119.070 0.121 0.000 2.652 89 H HA 0.291 4.847 4.556 0.000 0.000 0.233 89 H C 1.361 176.706 175.328 0.029 0.000 1.762 89 H CA -0.297 55.799 56.048 0.080 0.000 1.285 89 H CB 0.196 30.006 29.762 0.079 0.000 1.668 89 H HN 0.747 nan 8.280 nan 0.000 0.550 90 I N -0.315 120.308 120.570 0.090 0.000 2.091 90 I HA -0.362 3.808 4.170 0.000 0.000 0.240 90 I C 0.624 176.785 176.117 0.074 0.000 1.046 90 I CA 1.582 62.917 61.300 0.058 0.000 1.306 90 I CB -0.110 37.908 38.000 0.030 0.000 1.018 90 I HN 0.300 nan 8.210 nan 0.000 0.404 91 N N -1.205 117.541 118.700 0.077 0.000 3.369 91 N HA 0.131 4.871 4.740 0.000 0.000 0.362 91 N C 0.884 176.461 175.510 0.111 0.000 1.523 91 N CA -0.355 52.751 53.050 0.093 0.000 0.684 91 N CB 0.009 38.541 38.487 0.076 0.000 1.796 91 N HN 0.071 nan 8.380 nan 0.000 0.641 92 H N -1.540 117.532 119.070 0.004 0.000 2.357 92 H HA 0.052 4.608 4.556 0.000 0.000 0.301 92 H C 0.068 175.377 175.328 -0.032 0.000 1.082 92 H CA 2.292 58.332 56.048 -0.013 0.000 1.342 92 H CB 0.121 29.876 29.762 -0.013 0.000 1.389 92 H HN 0.691 nan 8.280 nan 0.000 0.511 93 D N -1.728 118.707 120.400 0.059 0.000 2.500 93 D HA 0.049 4.689 4.640 0.000 0.000 0.217 93 D C -0.398 175.869 176.300 -0.055 0.000 1.159 93 D CA -0.066 53.926 54.000 -0.014 0.000 0.828 93 D CB 0.657 41.466 40.800 0.016 0.000 1.039 93 D HN 0.155 nan 8.370 nan 0.000 0.512 94 D N 0.587 120.966 120.400 -0.036 0.000 2.185 94 D HA 0.328 4.968 4.640 0.000 0.000 0.247 94 D C -0.645 175.599 176.300 -0.093 0.000 1.027 94 D CA -0.169 53.785 54.000 -0.075 0.000 0.861 94 D CB 2.528 43.319 40.800 -0.015 0.000 1.202 94 D HN 0.038 nan 8.370 nan 0.000 0.453 95 C N 1.865 121.023 119.300 -0.238 0.000 2.498 95 C HA 0.480 4.940 4.460 0.000 0.000 0.316 95 C C -0.534 174.362 174.990 -0.156 0.000 1.209 95 C CA -0.769 58.080 59.018 -0.281 0.000 1.518 95 C CB 1.087 28.498 27.740 -0.548 0.000 2.147 95 C HN 0.479 nan 8.230 nan 0.000 0.483 96 L N 3.432 124.538 121.223 -0.195 0.000 2.294 96 L HA 0.601 4.941 4.340 0.000 0.000 0.283 96 L C -0.264 176.493 176.870 -0.189 0.000 1.015 96 L CA 0.362 55.151 54.840 -0.086 0.000 0.831 96 L CB 0.518 42.539 42.059 -0.063 0.000 1.217 96 L HN 0.760 nan 8.230 nan 0.000 0.420 97 E N 4.962 125.087 120.200 -0.125 0.000 2.187 97 E HA 0.568 4.918 4.350 0.000 0.000 0.268 97 E C -1.299 175.001 176.600 -0.500 0.000 0.896 97 E CA -0.573 55.684 56.400 -0.239 0.000 0.766 97 E CB 1.477 31.198 29.700 0.035 0.000 1.142 97 E HN 0.680 nan 8.360 nan 0.000 0.408 98 I N 2.776 123.179 120.570 -0.278 0.000 2.406 98 I HA 0.546 4.716 4.170 0.000 0.000 0.290 98 I C -0.555 175.478 176.117 -0.141 0.000 0.999 98 I CA -0.804 60.358 61.300 -0.231 0.000 1.124 98 I CB 1.901 39.834 38.000 -0.112 0.000 1.289 98 I HN 0.448 nan 8.210 nan 0.000 0.441 99 A N 6.371 129.122 122.820 -0.115 0.000 2.335 99 A HA 0.739 5.059 4.320 0.000 0.000 0.304 99 A C -0.669 176.921 177.584 0.011 0.000 1.118 99 A CA -0.534 51.503 52.037 -0.000 0.000 0.757 99 A CB 1.268 20.333 19.000 0.109 0.000 1.188 99 A HN 0.434 nan 8.150 nan 0.000 0.460 100 V N 3.602 123.524 119.914 0.014 0.000 2.546 100 V HA 0.494 4.614 4.120 0.000 0.000 0.284 100 V C 0.069 176.167 176.094 0.007 0.000 1.050 100 V CA -0.077 62.241 62.300 0.030 0.000 0.981 100 V CB 0.703 32.556 31.823 0.049 0.000 0.990 100 V HN 0.743 nan 8.190 nan 0.000 0.474 101 L N 3.656 124.874 121.223 -0.008 0.000 2.333 101 L HA 0.770 5.110 4.340 0.000 0.000 0.263 101 L C -0.511 176.267 176.870 -0.154 0.000 1.014 101 L CA -0.892 53.856 54.840 -0.154 0.000 0.820 101 L CB 2.135 44.005 42.059 -0.314 0.000 1.352 101 L HN 0.570 nan 8.230 nan 0.000 0.421 102 K N 0.479 120.684 120.400 -0.326 0.000 2.553 102 K HA 0.749 5.069 4.320 0.000 0.000 0.250 102 K C -0.815 175.525 176.600 -0.434 0.000 0.953 102 K CA -0.136 55.820 56.287 -0.552 0.000 0.800 102 K CB 2.345 34.404 32.500 -0.735 0.000 1.243 102 K HN 0.894 nan 8.250 nan 0.000 0.435 103 G N 2.251 110.812 108.800 -0.397 0.000 2.368 103 G HA2 -0.019 3.941 3.960 0.000 0.000 0.269 103 G HA3 -0.019 3.941 3.960 0.000 0.000 0.269 103 G C -1.559 173.215 174.900 -0.211 0.000 1.291 103 G CA -0.600 44.326 45.100 -0.289 0.000 0.903 103 G HN 0.608 nan 8.290 nan 0.000 0.483 107 D N 1.343 121.777 120.400 0.057 0.000 2.157 107 D HA -0.180 4.460 4.640 0.000 0.000 0.191 107 D C 2.732 179.131 176.300 0.166 0.000 1.004 107 D CA 1.947 56.004 54.000 0.096 0.000 0.854 107 D CB -0.629 40.144 40.800 -0.044 0.000 0.936 107 D HN 0.209 nan 8.370 nan 0.000 0.446 108 V N 1.128 121.071 119.914 0.049 0.000 2.250 108 V HA -0.325 3.795 4.120 0.000 0.000 0.250 108 V C 2.683 178.876 176.094 0.165 0.000 1.060 108 V CA 2.156 64.480 62.300 0.040 0.000 1.030 108 V CB -0.761 31.031 31.823 -0.051 0.000 0.643 108 V HN 0.131 nan 8.190 nan 0.000 0.445 109 Q N -0.428 119.450 119.800 0.131 0.000 2.030 109 Q HA -0.249 4.091 4.340 0.000 0.000 0.204 109 Q C 2.296 178.406 176.000 0.183 0.000 0.986 109 Q CA 2.174 58.053 55.803 0.125 0.000 0.843 109 Q CB -0.659 28.127 28.738 0.080 0.000 0.904 109 Q HN 0.738 nan 8.270 nan 0.000 0.420 110 H N -0.766 118.386 119.070 0.136 0.000 2.267 110 H HA -0.217 4.339 4.556 0.000 0.000 0.291 110 H C 1.887 177.342 175.328 0.211 0.000 1.094 110 H CA 2.128 58.267 56.048 0.151 0.000 1.227 110 H CB -0.726 29.138 29.762 0.169 0.000 1.351 110 H HN 0.449 nan 8.280 nan 0.000 0.483 111 F N 1.057 121.191 119.950 0.306 0.000 2.154 111 F HA -0.252 4.275 4.527 0.000 0.000 0.301 111 F C 2.573 178.462 175.800 0.148 0.000 1.087 111 F CA 1.717 59.875 58.000 0.263 0.000 1.274 111 F CB -0.639 38.505 39.000 0.240 0.000 1.009 111 F HN 0.223 nan 8.300 nan 0.000 0.485 112 A N 0.164 123.245 122.820 0.436 0.000 1.873 112 A HA -0.176 4.144 4.320 0.000 0.000 0.215 112 A C 1.888 179.516 177.584 0.072 0.000 1.186 112 A CA 1.910 54.110 52.037 0.272 0.000 0.616 112 A CB -1.173 17.949 19.000 0.203 0.000 0.823 112 A HN 0.445 nan 8.150 nan 0.000 0.442 113 D N 0.887 121.306 120.400 0.032 0.000 2.103 113 D HA -0.143 4.497 4.640 0.000 0.000 0.190 113 D C 0.794 177.036 176.300 -0.097 0.000 0.997 113 D CA 1.550 55.520 54.000 -0.050 0.000 0.833 113 D CB -0.434 40.298 40.800 -0.112 0.000 0.961 113 D HN 0.398 nan 8.370 nan 0.000 0.447 114 D N -0.186 120.148 120.400 -0.111 0.000 2.389 114 D HA -0.038 4.602 4.640 0.000 0.000 0.250 114 D C 0.962 177.117 176.300 -0.242 0.000 1.136 114 D CA 0.228 54.127 54.000 -0.168 0.000 0.945 114 D CB 0.547 41.249 40.800 -0.164 0.000 0.890 114 D HN 0.153 nan 8.370 nan 0.000 0.525 115 V N -0.440 119.341 119.914 -0.223 0.000 3.229 115 V HA 0.036 4.156 4.120 0.000 0.000 0.239 115 V C 2.052 177.969 176.094 -0.294 0.000 1.390 115 V CA -0.059 62.062 62.300 -0.298 0.000 1.231 115 V CB 0.512 32.164 31.823 -0.285 0.000 1.025 115 V HN 0.091 nan 8.190 nan 0.000 0.461 116 I N 1.005 121.470 120.570 -0.174 0.000 2.761 116 I HA -0.019 4.152 4.170 0.000 0.000 0.261 116 I C 2.478 178.522 176.117 -0.122 0.000 1.198 116 I CA 1.091 62.313 61.300 -0.130 0.000 1.482 116 I CB -0.466 37.512 38.000 -0.036 0.000 1.100 116 I HN 0.294 nan 8.210 nan 0.000 0.445 117 A N 0.998 123.743 122.820 -0.125 0.000 1.819 117 A HA -0.146 4.174 4.320 0.000 0.000 0.215 117 A C 1.887 179.403 177.584 -0.112 0.000 1.226 117 A CA 1.454 53.428 52.037 -0.105 0.000 0.608 117 A CB -1.305 17.631 19.000 -0.106 0.000 0.877 117 A HN 0.434 nan 8.150 nan 0.000 0.452 118 Q N -0.284 119.435 119.800 -0.135 0.000 4.129 118 Q HA 0.250 4.590 4.340 0.000 0.000 0.390 118 Q C 0.519 176.459 176.000 -0.100 0.000 1.090 118 Q CA 1.460 57.188 55.803 -0.125 0.000 1.344 118 Q CB -2.426 26.211 28.738 -0.167 0.000 1.031 118 Q HN 1.720 nan 8.270 nan 0.000 0.470 119 R N 0.992 121.451 120.500 -0.068 0.000 2.489 119 R HA 0.362 4.702 4.340 0.000 0.000 0.287 119 R C 1.816 178.099 176.300 -0.029 0.000 0.902 119 R CA 1.192 57.265 56.100 -0.045 0.000 1.136 119 R CB -0.937 29.344 30.300 -0.032 0.000 0.872 119 R HN 2.555 nan 8.270 nan 0.000 0.421 120 G N 0.033 108.819 108.800 -0.022 0.000 2.229 120 G HA2 -0.108 3.853 3.960 0.000 0.000 0.189 120 G HA3 -0.108 3.853 3.960 0.000 0.000 0.189 120 G C 0.007 174.926 174.900 0.032 0.000 1.000 120 G CA -0.047 45.063 45.100 0.016 0.000 0.663 120 G HN 1.396 nan 8.290 nan 0.000 0.493 121 V N 2.311 122.203 119.914 -0.036 0.000 2.320 121 V HA 0.615 4.735 4.120 0.000 0.000 0.265 121 V C 0.681 176.739 176.094 -0.059 0.000 1.048 121 V CA -0.316 61.947 62.300 -0.061 0.000 0.865 121 V CB 0.677 32.379 31.823 -0.202 0.000 1.043 121 V HN 0.383 nan 8.190 nan 0.000 0.474 122 R N 2.657 123.111 120.500 -0.077 0.000 2.674 122 R HA 0.613 4.953 4.340 0.000 0.000 0.266 122 R C 0.526 176.704 176.300 -0.202 0.000 1.016 122 R CA -0.770 55.164 56.100 -0.276 0.000 1.062 122 R CB 0.399 30.357 30.300 -0.571 0.000 1.142 122 R HN 0.744 nan 8.270 nan 0.000 0.517 123 H N -1.896 117.231 119.070 0.094 0.000 2.822 123 H HA -0.153 4.403 4.556 0.000 0.000 0.295 123 H C 0.314 175.734 175.328 0.153 0.000 1.151 123 H CA 0.637 56.746 56.048 0.102 0.000 1.151 123 H CB -2.070 27.745 29.762 0.088 0.000 1.343 123 H HN 0.846 nan 8.280 nan 0.000 0.382 124 G N 0.208 109.140 108.800 0.220 0.000 2.353 124 G HA2 0.238 4.198 3.960 0.000 0.000 0.239 124 G HA3 0.238 4.198 3.960 0.000 0.000 0.239 124 G C -0.289 174.778 174.900 0.277 0.000 1.295 124 G CA 0.400 45.650 45.100 0.251 0.000 0.884 124 G HN 0.611 nan 8.290 nan 0.000 0.537 125 H N 1.353 120.518 119.070 0.159 0.000 2.947 125 H HA 0.517 5.073 4.556 0.000 0.000 0.354 125 H C -1.495 173.897 175.328 0.106 0.000 1.085 125 H CA -0.891 55.224 56.048 0.112 0.000 1.253 125 H CB 1.586 31.401 29.762 0.088 0.000 1.757 125 H HN 0.496 nan 8.280 nan 0.000 0.523 126 L N 3.717 124.625 121.223 -0.525 0.000 2.325 126 L HA 0.560 4.900 4.340 0.000 0.000 0.278 126 L C -0.976 175.516 176.870 -0.630 0.000 1.023 126 L CA -0.449 54.151 54.840 -0.400 0.000 0.811 126 L CB 1.643 43.627 42.059 -0.125 0.000 1.249 126 L HN 0.814 nan 8.230 nan 0.000 0.431 127 Q N 3.821 123.433 119.800 -0.314 0.000 2.337 127 Q HA 0.427 4.767 4.340 0.000 0.000 0.260 127 Q C -1.614 174.361 176.000 -0.041 0.000 0.982 127 Q CA -0.262 55.455 55.803 -0.144 0.000 0.734 127 Q CB 1.238 29.955 28.738 -0.035 0.000 1.272 127 Q HN 0.781 nan 8.270 nan 0.000 0.461 128 C N 3.677 122.968 119.300 -0.014 0.000 2.534 128 C HA 0.593 5.053 4.460 0.000 0.000 0.385 128 C C -0.019 174.992 174.990 0.035 0.000 1.264 128 C CA -0.516 58.510 59.018 0.013 0.000 2.342 128 C CB -0.143 27.604 27.740 0.011 0.000 2.564 128 C HN 0.856 nan 8.230 nan 0.000 0.603 129 L N 3.078 124.336 121.223 0.059 0.000 2.457 129 L HA 0.249 4.589 4.340 0.000 0.000 0.259 129 L C -2.136 174.793 176.870 0.097 0.000 1.377 129 L CA -1.019 53.866 54.840 0.075 0.000 0.887 129 L CB 0.597 42.707 42.059 0.085 0.000 1.085 129 L HN 0.467 nan 8.230 nan 0.000 0.509 130 P HA 0.060 nan 4.420 nan 0.000 0.282 130 P C 0.018 177.356 177.300 0.063 0.000 1.294 130 P CA 0.332 63.459 63.100 0.045 0.000 0.852 130 P CB 0.437 32.154 31.700 0.028 0.000 1.287 131 K N 0.000 120.424 120.400 0.040 0.000 2.780 131 K HA 0.000 4.320 4.320 0.000 0.000 0.191 131 K CA 0.000 56.313 56.287 0.044 0.000 0.838 131 K CB 0.000 32.519 32.500 0.032 0.000 1.064 131 K HN 0.000 nan 8.250 nan 0.000 0.543