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_A 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 0.000 176.000 176.000 -0.000 0.000 1.003 2 Q CA 0.000 55.803 55.803 0.001 0.000 1.022 2 Q CB 0.000 28.738 28.738 0.000 0.000 1.108 3 R N 0.764 121.264 120.500 -0.001 0.000 2.538 3 R HA 0.746 5.086 4.340 -0.000 0.000 0.292 3 R C -1.099 175.200 176.300 -0.003 0.000 1.008 3 R CA -0.493 55.606 56.100 -0.002 0.000 0.896 3 R CB 1.502 31.801 30.300 -0.001 0.000 1.187 3 R HN 0.483 nan 8.270 nan 0.000 0.440 4 V N -0.084 119.828 119.914 -0.004 0.000 3.040 4 V HA 0.735 4.854 4.120 -0.000 0.000 0.312 4 V C -0.897 175.193 176.094 -0.006 0.000 1.115 4 V CA -0.510 61.787 62.300 -0.005 0.000 0.998 4 V CB 2.297 34.117 31.823 -0.005 0.000 1.042 4 V HN 0.714 nan 8.190 nan 0.000 0.433 5 T N 5.088 119.638 114.554 -0.006 0.000 2.829 5 T HA 0.790 5.140 4.350 -0.000 0.000 0.280 5 T C -0.176 174.520 174.700 -0.007 0.000 0.999 5 T CA -0.133 61.963 62.100 -0.007 0.000 0.983 5 T CB 1.226 70.091 68.868 -0.006 0.000 0.968 5 T HN 1.098 nan 8.240 nan 0.000 0.446 6 I N -0.380 120.185 120.570 -0.009 0.000 3.239 6 I HA 0.905 5.075 4.170 -0.000 0.000 0.314 6 I C -0.816 175.295 176.117 -0.009 0.000 1.126 6 I CA -1.160 60.135 61.300 -0.009 0.000 0.973 6 I CB 2.667 40.661 38.000 -0.011 0.000 1.252 6 I HN 0.638 nan 8.210 nan 0.000 0.463 7 T N 1.761 116.310 114.554 -0.008 0.000 2.879 7 T HA 0.749 5.099 4.350 -0.000 0.000 0.290 7 T C -0.861 173.834 174.700 -0.008 0.000 0.993 7 T CA -0.633 61.462 62.100 -0.008 0.000 0.975 7 T CB 1.456 70.321 68.868 -0.006 0.000 0.981 7 T HN 0.730 nan 8.240 nan 0.000 0.439 8 L N -0.148 121.069 121.223 -0.009 0.000 2.371 8 L HA 0.701 5.041 4.340 -0.000 0.000 0.262 8 L C -0.325 176.540 176.870 -0.008 0.000 1.006 8 L CA -1.181 53.654 54.840 -0.009 0.000 0.818 8 L CB 1.109 43.161 42.059 -0.012 0.000 1.354 8 L HN 0.726 nan 8.230 nan 0.000 0.415 9 D N -0.145 120.250 120.400 -0.007 0.000 2.458 9 D HA -0.058 4.582 4.640 -0.000 0.000 0.243 9 D C 0.043 176.339 176.300 -0.006 0.000 1.146 9 D CA -0.084 53.912 54.000 -0.006 0.000 0.877 9 D CB 1.098 41.895 40.800 -0.005 0.000 1.176 9 D HN 0.687 nan 8.370 nan 0.000 0.461 10 D N 1.775 122.172 120.400 -0.006 0.000 2.218 10 D HA -0.256 4.384 4.640 -0.000 0.000 0.194 10 D C 1.221 177.518 176.300 -0.005 0.000 1.007 10 D CA 1.520 55.517 54.000 -0.005 0.000 0.879 10 D CB 0.065 40.862 40.800 -0.004 0.000 0.918 10 D HN 0.562 nan 8.370 nan 0.000 0.449 11 D N 1.197 121.594 120.400 -0.005 0.000 2.095 11 D HA -0.133 4.507 4.640 -0.000 0.000 0.192 11 D C 2.336 178.633 176.300 -0.006 0.000 0.990 11 D CA 0.529 54.526 54.000 -0.004 0.000 0.836 11 D CB -0.588 40.210 40.800 -0.003 0.000 0.979 11 D HN 0.160 nan 8.370 nan 0.000 0.447 12 L N 0.351 121.569 121.223 -0.007 0.000 1.997 12 L HA -0.211 4.129 4.340 -0.000 0.000 0.216 12 L C 2.814 179.677 176.870 -0.013 0.000 1.074 12 L CA 1.505 56.339 54.840 -0.010 0.000 0.763 12 L CB -0.517 41.535 42.059 -0.011 0.000 0.890 12 L HN 0.225 nan 8.230 nan 0.000 0.434 13 L N 0.263 121.478 121.223 -0.013 0.000 2.051 13 L HA -0.291 4.049 4.340 -0.000 0.000 0.214 13 L C 2.766 179.627 176.870 -0.015 0.000 1.076 13 L CA 2.384 57.214 54.840 -0.016 0.000 0.758 13 L CB -0.626 41.424 42.059 -0.014 0.000 0.890 13 L HN 0.473 nan 8.230 nan 0.000 0.433 14 E N -0.876 119.318 120.200 -0.010 0.000 2.085 14 E HA -0.243 4.107 4.350 -0.000 0.000 0.194 14 E C 1.963 178.558 176.600 -0.007 0.000 0.994 14 E CA 2.076 58.471 56.400 -0.007 0.000 0.801 14 E CB -1.658 28.040 29.700 -0.004 0.000 0.743 14 E HN 0.701 nan 8.360 nan 0.000 0.453 15 T N 0.468 115.017 114.554 -0.008 0.000 2.788 15 T HA -0.074 4.276 4.350 -0.000 0.000 0.268 15 T C 2.024 176.716 174.700 -0.012 0.000 1.044 15 T CA 1.292 63.387 62.100 -0.007 0.000 1.139 15 T CB -0.253 68.611 68.868 -0.007 0.000 0.867 15 T HN 0.309 nan 8.240 nan 0.000 0.454 16 L N 1.474 122.684 121.223 -0.021 0.000 2.044 16 L HA 0.029 4.369 4.340 -0.000 0.000 0.205 16 L C 1.758 178.606 176.870 -0.036 0.000 1.075 16 L CA 1.860 56.678 54.840 -0.037 0.000 0.747 16 L CB -0.666 41.365 42.059 -0.047 0.000 0.903 16 L HN -0.005 nan 8.230 nan 0.000 0.435 17 D N -0.841 119.544 120.400 -0.025 0.000 2.218 17 D HA -0.172 4.468 4.640 -0.000 0.000 0.204 17 D C 2.451 178.750 176.300 -0.002 0.000 0.976 17 D CA 1.322 55.313 54.000 -0.016 0.000 0.853 17 D CB -0.078 40.716 40.800 -0.010 0.000 0.939 17 D HN 0.578 nan 8.370 nan 0.000 0.481 18 S N 0.072 115.773 115.700 0.001 0.000 2.356 18 S HA -0.189 4.281 4.470 -0.000 0.000 0.223 18 S C 1.999 176.612 174.600 0.022 0.000 1.032 18 S CA 0.702 58.908 58.200 0.010 0.000 1.005 18 S CB -0.688 62.516 63.200 0.008 0.000 0.867 18 S HN 0.234 nan 8.310 nan 0.000 0.449 19 L N 1.971 123.205 121.223 0.017 0.000 2.042 19 L HA -0.055 4.285 4.340 -0.000 0.000 0.210 19 L C 2.778 179.694 176.870 0.078 0.000 1.076 19 L CA 2.142 57.006 54.840 0.040 0.000 0.749 19 L CB -1.214 40.851 42.059 0.009 0.000 0.893 19 L HN 0.515 nan 8.230 nan 0.000 0.432 20 S N -1.177 114.540 115.700 0.028 0.000 2.359 20 S HA -0.314 4.156 4.470 -0.000 0.000 0.222 20 S C 1.926 176.602 174.600 0.127 0.000 1.038 20 S CA 2.071 60.309 58.200 0.065 0.000 1.051 20 S CB -0.210 62.992 63.200 0.003 0.000 0.944 20 S HN 0.659 nan 8.310 nan 0.000 0.433 21 Q N 0.535 120.378 119.800 0.071 0.000 2.033 21 Q HA 0.144 4.484 4.340 -0.000 0.000 0.196 21 Q C 2.368 178.402 176.000 0.057 0.000 0.970 21 Q CA 1.310 57.148 55.803 0.059 0.000 0.828 21 Q CB -0.417 28.342 28.738 0.034 0.000 0.895 21 Q HN 0.561 nan 8.270 nan 0.000 0.440 22 R N 0.787 121.317 120.500 0.051 0.000 2.113 22 R HA -0.106 4.234 4.340 -0.000 0.000 0.244 22 R C 0.410 176.738 176.300 0.046 0.000 1.142 22 R CA 1.433 57.557 56.100 0.041 0.000 0.953 22 R CB 0.125 30.447 30.300 0.036 0.000 0.860 22 R HN 0.041 nan 8.270 nan 0.000 0.438 23 R N -0.384 120.166 120.500 0.083 0.000 3.194 23 R HA 0.208 4.548 4.340 -0.000 0.000 0.306 23 R C 0.029 176.343 176.300 0.022 0.000 1.347 23 R CA 0.232 56.370 56.100 0.063 0.000 1.540 23 R CB 1.370 31.722 30.300 0.086 0.000 1.352 23 R HN 0.588 nan 8.270 nan 0.000 0.621 24 G N 1.053 109.848 108.800 -0.008 0.000 3.675 24 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.275 24 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.275 24 G C -0.528 174.373 174.900 0.001 0.000 1.648 24 G CA -0.231 44.812 45.100 -0.097 0.000 1.093 24 G HN 0.447 nan 8.290 nan 0.000 0.617 25 Y N 2.806 123.102 120.300 -0.006 0.000 2.805 25 Y HA 0.189 4.739 4.550 -0.000 0.000 0.390 25 Y C 1.207 177.104 175.900 -0.005 0.000 1.359 25 Y CA 0.090 58.187 58.100 -0.005 0.000 1.748 25 Y CB -0.525 37.932 38.460 -0.004 0.000 1.211 25 Y HN 0.295 nan 8.280 nan 0.000 0.500 26 N N 3.423 122.205 118.700 0.136 0.000 2.597 26 N HA -0.037 4.702 4.740 -0.000 0.000 0.269 26 N C -0.523 175.030 175.510 0.072 0.000 1.204 26 N CA 0.045 53.146 53.050 0.085 0.000 0.947 26 N CB -0.182 38.334 38.487 0.048 0.000 1.258 26 N HN 0.586 nan 8.380 nan 0.000 0.508 27 N N 0.692 119.451 118.700 0.099 0.000 2.519 27 N HA 0.140 4.880 4.740 -0.000 0.000 0.286 27 N C 0.751 176.265 175.510 0.007 0.000 1.079 27 N CA -0.369 52.716 53.050 0.058 0.000 0.878 27 N CB 1.514 40.048 38.487 0.079 0.000 1.375 27 N HN 0.012 nan 8.380 nan 0.000 0.514 28 R N 2.218 122.705 120.500 -0.021 0.000 2.080 28 R HA -0.097 4.243 4.340 -0.000 0.000 0.236 28 R C 1.204 177.453 176.300 -0.085 0.000 1.137 28 R CA 1.980 58.042 56.100 -0.063 0.000 0.943 28 R CB -0.112 30.163 30.300 -0.042 0.000 0.846 28 R HN 0.555 nan 8.270 nan 0.000 0.431 29 S N 0.772 116.445 115.700 -0.046 0.000 2.389 29 S HA -0.222 4.248 4.470 -0.000 0.000 0.229 29 S C 1.713 176.279 174.600 -0.056 0.000 1.048 29 S CA 1.671 59.847 58.200 -0.040 0.000 1.117 29 S CB -0.393 62.799 63.200 -0.013 0.000 1.020 29 S HN 0.409 nan 8.310 nan 0.000 0.430 30 E N 0.961 121.145 120.200 -0.027 0.000 2.021 30 E HA -0.194 4.155 4.350 -0.000 0.000 0.200 30 E C 2.449 178.934 176.600 -0.191 0.000 1.015 30 E CA 1.235 57.636 56.400 0.001 0.000 0.824 30 E CB -0.705 29.098 29.700 0.171 0.000 0.762 30 E HN 0.417 nan 8.360 nan 0.000 0.454 31 A N 1.541 124.045 122.820 -0.526 0.000 1.906 31 A HA -0.292 4.028 4.320 -0.000 0.000 0.222 31 A C 2.366 179.676 177.584 -0.457 0.000 1.282 31 A CA 2.369 53.801 52.037 -1.008 0.000 0.675 31 A CB -1.141 17.436 19.000 -0.705 0.000 0.838 31 A HN 0.303 nan 8.150 nan 0.000 0.469 32 I N -1.164 119.256 120.570 -0.249 0.000 2.099 32 I HA -0.318 3.852 4.170 -0.000 0.000 0.239 32 I C 2.828 178.892 176.117 -0.089 0.000 1.066 32 I CA 1.843 63.062 61.300 -0.135 0.000 1.324 32 I CB -0.506 37.440 38.000 -0.089 0.000 1.037 32 I HN 0.374 nan 8.210 nan 0.000 0.401 33 R N 0.655 121.115 120.500 -0.065 0.000 2.143 33 R HA -0.263 4.077 4.340 -0.000 0.000 0.239 33 R C 1.967 178.264 176.300 -0.006 0.000 1.126 33 R CA 2.322 58.408 56.100 -0.023 0.000 0.927 33 R CB -0.993 29.306 30.300 -0.001 0.000 0.860 33 R HN 0.355 nan 8.270 nan 0.000 0.433 34 D N 0.439 120.845 120.400 0.010 0.000 2.172 34 D HA -0.142 4.498 4.640 -0.000 0.000 0.196 34 D C 1.864 178.181 176.300 0.029 0.000 0.999 34 D CA 1.139 55.175 54.000 0.060 0.000 0.856 34 D CB -0.160 40.750 40.800 0.183 0.000 0.934 34 D HN 0.283 nan 8.370 nan 0.000 0.453 35 I N -0.407 120.153 120.570 -0.016 0.000 2.546 35 I HA -0.173 3.997 4.170 -0.000 0.000 0.255 35 I C 1.898 178.012 176.117 -0.005 0.000 1.163 35 I CA 0.186 61.479 61.300 -0.012 0.000 1.457 35 I CB 0.027 38.003 38.000 -0.041 0.000 1.092 35 I HN 0.038 nan 8.210 nan 0.000 0.434 36 L N 0.841 122.058 121.223 -0.010 0.000 2.044 36 L HA -0.072 4.268 4.340 -0.000 0.000 0.205 36 L C 2.548 179.422 176.870 0.007 0.000 1.075 36 L CA 1.728 56.566 54.840 -0.004 0.000 0.747 36 L CB -0.688 41.366 42.059 -0.008 0.000 0.903 36 L HN 0.098 nan 8.230 nan 0.000 0.435 37 R N -1.487 119.021 120.500 0.014 0.000 2.237 37 R HA -0.041 4.299 4.340 -0.000 0.000 0.219 37 R C 2.180 178.494 176.300 0.024 0.000 1.080 37 R CA 1.008 57.120 56.100 0.020 0.000 0.995 37 R CB -0.253 30.063 30.300 0.026 0.000 0.875 37 R HN 0.324 nan 8.270 nan 0.000 0.462 38 S N 1.216 116.932 115.700 0.026 0.000 2.345 38 S HA -0.117 4.353 4.470 -0.000 0.000 0.220 38 S C 2.164 176.779 174.600 0.024 0.000 1.031 38 S CA 1.126 59.345 58.200 0.030 0.000 0.996 38 S CB -0.256 62.963 63.200 0.032 0.000 0.882 38 S HN 0.457 nan 8.310 nan 0.000 0.445 39 A N 2.324 125.154 122.820 0.018 0.000 1.852 39 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 39 A C 2.145 179.737 177.584 0.013 0.000 1.215 39 A CA 1.681 53.726 52.037 0.014 0.000 0.641 39 A CB -1.245 17.760 19.000 0.008 0.000 0.838 39 A HN 0.414 nan 8.150 nan 0.000 0.450 40 L N -0.965 120.265 121.223 0.012 0.000 1.951 40 L HA -0.292 4.048 4.340 -0.000 0.000 0.222 40 L C 3.033 179.911 176.870 0.014 0.000 1.078 40 L CA 1.664 56.511 54.840 0.011 0.000 0.778 40 L CB -0.900 41.165 42.059 0.011 0.000 0.893 40 L HN 0.481 nan 8.230 nan 0.000 0.436 41 A N -0.921 121.910 122.820 0.018 0.000 2.186 41 A HA -0.249 4.071 4.320 -0.000 0.000 0.219 41 A C 2.264 179.860 177.584 0.021 0.000 1.159 41 A CA 1.825 53.874 52.037 0.021 0.000 0.680 41 A CB -0.594 18.422 19.000 0.027 0.000 0.787 41 A HN 0.650 nan 8.150 nan 0.000 0.467 42 Q N -0.185 119.628 119.800 0.020 0.000 2.033 42 Q HA -0.085 4.255 4.340 -0.000 0.000 0.196 42 Q C 1.330 177.338 176.000 0.014 0.000 0.970 42 Q CA 1.283 57.098 55.803 0.020 0.000 0.828 42 Q CB -0.234 28.517 28.738 0.022 0.000 0.895 42 Q HN 0.652 nan 8.270 nan 0.000 0.440 43 E N -0.468 119.739 120.200 0.011 0.000 2.296 43 E HA 0.110 4.460 4.350 -0.000 0.000 0.196 43 E C 0.062 176.665 176.600 0.006 0.000 1.143 43 E CA 0.205 56.609 56.400 0.007 0.000 1.145 43 E CB 0.329 30.032 29.700 0.006 0.000 1.215 43 E HN 0.448 nan 8.360 nan 0.000 0.447 44 A N -0.885 121.940 122.820 0.007 0.000 2.226 44 A HA 0.100 4.420 4.320 -0.000 0.000 0.207 44 A C 1.924 179.510 177.584 0.004 0.000 1.293 44 A CA 0.037 52.077 52.037 0.006 0.000 0.968 44 A CB 0.392 19.397 19.000 0.009 0.000 1.044 44 A HN 0.168 nan 8.150 nan 0.000 0.493 45 T N 1.199 115.756 114.554 0.005 0.000 2.852 45 T HA -0.054 4.296 4.350 -0.000 0.000 0.256 45 T C 1.265 175.964 174.700 -0.002 0.000 1.038 45 T CA 1.158 63.259 62.100 0.002 0.000 1.141 45 T CB -0.256 68.615 68.868 0.005 0.000 0.869 45 T HN 0.687 nan 8.240 nan 0.000 0.439 46 Q N 2.221 122.021 119.800 -0.000 0.000 3.159 46 Q HA 0.311 4.651 4.340 -0.000 0.000 0.280 46 Q C -0.345 175.653 176.000 -0.004 0.000 1.403 46 Q CA 0.112 55.913 55.803 -0.003 0.000 0.957 46 Q CB -0.175 28.563 28.738 -0.001 0.000 1.729 46 Q HN 0.452 nan 8.270 nan 0.000 0.551 47 Q N -0.647 119.150 119.800 -0.006 0.000 2.738 47 Q HA 0.353 4.693 4.340 -0.000 0.000 0.301 47 Q C -1.068 174.926 176.000 -0.009 0.000 0.901 47 Q CA -0.459 55.340 55.803 -0.007 0.000 0.756 47 Q CB 1.345 30.080 28.738 -0.005 0.000 1.463 47 Q HN 0.775 nan 8.270 nan 0.000 0.432 48 H N -1.028 118.037 119.070 -0.009 0.000 2.551 48 H HA 0.488 5.044 4.556 -0.000 0.000 0.358 48 H C 1.235 176.556 175.328 -0.012 0.000 1.151 48 H CA 0.361 56.403 56.048 -0.011 0.000 1.374 48 H CB 0.650 30.406 29.762 -0.010 0.000 1.473 48 H HN 1.044 nan 8.280 nan 0.000 0.574 49 G N 0.647 109.439 108.800 -0.013 0.000 2.216 49 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.269 49 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.269 49 G C 0.839 175.727 174.900 -0.020 0.000 0.981 49 G CA 1.151 46.242 45.100 -0.016 0.000 0.658 49 G HN 1.231 nan 8.290 nan 0.000 0.539 50 T N 1.448 115.991 114.554 -0.018 0.000 2.792 50 T HA 0.523 4.873 4.350 -0.000 0.000 0.286 50 T C 0.471 175.151 174.700 -0.032 0.000 0.970 50 T CA 1.289 63.376 62.100 -0.021 0.000 1.187 50 T CB 0.864 69.724 68.868 -0.014 0.000 0.915 50 T HN 1.244 nan 8.240 nan 0.000 0.529 51 Q N 1.239 121.011 119.800 -0.046 0.000 2.433 51 Q HA 0.863 5.203 4.340 -0.000 0.000 0.279 51 Q C 0.244 176.184 176.000 -0.101 0.000 1.105 51 Q CA -0.502 55.255 55.803 -0.077 0.000 0.815 51 Q CB 2.456 31.141 28.738 -0.087 0.000 1.403 51 Q HN 1.120 nan 8.270 nan 0.000 0.435 52 G N -0.926 107.771 108.800 -0.171 0.000 2.566 52 G HA2 0.477 4.437 3.960 -0.000 0.000 0.138 52 G HA3 0.477 4.437 3.960 -0.000 0.000 0.138 52 G C -1.678 173.004 174.900 -0.363 0.000 1.133 52 G CA -0.161 44.806 45.100 -0.222 0.000 1.037 52 G HN 0.837 nan 8.290 nan 0.000 0.491 53 F N 0.893 120.824 119.950 -0.031 0.000 2.598 53 F HA 0.901 5.428 4.527 -0.000 0.000 0.327 53 F C 0.596 176.369 175.800 -0.045 0.000 1.057 53 F CA 0.030 58.005 58.000 -0.043 0.000 0.957 53 F CB 2.522 41.502 39.000 -0.035 0.000 1.278 53 F HN 0.926 nan 8.300 nan 0.000 0.484 54 A N 0.474 123.402 122.820 0.181 0.000 2.574 54 A HA 0.747 5.067 4.320 -0.000 0.000 0.297 54 A C -2.107 175.496 177.584 0.032 0.000 1.062 54 A CA -0.678 51.398 52.037 0.065 0.000 0.686 54 A CB 1.500 20.501 19.000 0.001 0.000 1.285 54 A HN 0.472 nan 8.150 nan 0.000 0.403 55 V N 2.206 122.138 119.914 0.029 0.000 2.284 55 V HA 0.357 4.477 4.120 -0.000 0.000 0.274 55 V C -0.565 175.556 176.094 0.045 0.000 1.023 55 V CA -0.239 62.073 62.300 0.020 0.000 0.808 55 V CB 0.764 32.600 31.823 0.021 0.000 1.035 55 V HN 0.749 nan 8.190 nan 0.000 0.445 56 L N 6.081 127.321 121.223 0.028 0.000 2.295 56 L HA 0.576 4.916 4.340 -0.000 0.000 0.288 56 L C 0.599 177.490 176.870 0.035 0.000 1.079 56 L CA 0.673 55.568 54.840 0.091 0.000 0.830 56 L CB 0.814 42.967 42.059 0.155 0.000 1.200 56 L HN 0.748 nan 8.230 nan 0.000 0.438 57 S N 4.132 119.871 115.700 0.066 0.000 2.638 57 S HA 0.928 5.398 4.470 -0.000 0.000 0.298 57 S C -0.858 173.763 174.600 0.036 0.000 1.111 57 S CA -0.487 57.653 58.200 -0.100 0.000 1.027 57 S CB 1.819 65.001 63.200 -0.030 0.000 1.064 57 S HN 0.682 nan 8.310 nan 0.000 0.525 58 Y N -2.611 117.760 120.300 0.119 0.000 2.810 58 Y HA 0.671 5.221 4.550 -0.000 0.000 0.355 58 Y C -1.912 174.091 175.900 0.172 0.000 1.211 58 Y CA -1.569 56.621 58.100 0.150 0.000 1.112 58 Y CB 0.014 38.557 38.460 0.139 0.000 1.383 58 Y HN 0.559 nan 8.280 nan 0.000 0.458 59 V N 1.930 122.147 119.914 0.505 0.000 2.960 59 V HA 0.857 4.977 4.120 -0.000 0.000 0.315 59 V C -1.141 175.251 176.094 0.496 0.000 1.087 59 V CA -0.755 61.778 62.300 0.388 0.000 0.982 59 V CB 1.788 33.757 31.823 0.243 0.000 1.039 59 V HN 1.179 nan 8.190 nan 0.000 0.437 60 Y N -0.876 119.532 120.300 0.180 0.000 2.741 60 Y HA 0.766 5.316 4.550 -0.000 0.000 0.339 60 Y C -0.645 175.340 175.900 0.141 0.000 1.226 60 Y CA -0.816 57.367 58.100 0.139 0.000 1.072 60 Y CB 0.788 39.321 38.460 0.121 0.000 1.331 60 Y HN 0.667 nan 8.280 nan 0.000 0.453 61 E N -0.431 119.841 120.200 0.120 0.000 2.156 61 E HA 0.389 4.739 4.350 -0.000 0.000 0.279 61 E C -0.170 176.475 176.600 0.076 0.000 0.965 61 E CA -0.292 56.118 56.400 0.017 0.000 0.789 61 E CB 0.142 29.854 29.700 0.020 0.000 1.098 61 E HN 1.013 nan 8.360 nan 0.000 0.397 62 H N 0.235 119.289 119.070 -0.028 0.000 2.529 62 H HA 0.179 4.735 4.556 -0.000 0.000 0.277 62 H C 1.833 177.214 175.328 0.088 0.000 0.999 62 H CA 1.617 57.721 56.048 0.093 0.000 1.256 62 H CB 0.272 30.061 29.762 0.045 0.000 1.402 62 H HN 0.584 nan 8.280 nan 0.000 0.566 63 E N 2.031 121.812 120.200 -0.698 0.000 2.097 63 E HA -0.120 4.230 4.350 -0.000 0.000 0.196 63 E C 1.626 178.134 176.600 -0.153 0.000 1.000 63 E CA 1.617 57.735 56.400 -0.471 0.000 0.804 63 E CB -1.014 28.481 29.700 -0.342 0.000 0.740 63 E HN 0.909 nan 8.360 nan 0.000 0.454 64 K N 0.853 121.214 120.400 -0.065 0.000 2.307 64 K HA 0.531 4.851 4.320 -0.000 0.000 0.285 64 K C 1.556 178.173 176.600 0.029 0.000 1.073 64 K CA 0.688 56.974 56.287 -0.002 0.000 0.996 64 K CB -1.091 31.427 32.500 0.029 0.000 0.994 64 K HN 0.753 nan 8.250 nan 0.000 0.452 65 R N 0.951 121.461 120.500 0.018 0.000 2.316 65 R HA -0.083 4.257 4.340 -0.000 0.000 0.232 65 R C 1.806 178.130 176.300 0.041 0.000 1.137 65 R CA 2.362 58.483 56.100 0.034 0.000 1.012 65 R CB -1.313 29.000 30.300 0.022 0.000 0.859 65 R HN 1.052 nan 8.270 nan 0.000 0.474 66 D N -2.147 118.273 120.400 0.034 0.000 2.440 66 D HA 0.577 5.217 4.640 -0.000 0.000 0.216 66 D C 1.483 177.800 176.300 0.028 0.000 1.150 66 D CA 0.657 54.672 54.000 0.025 0.000 0.832 66 D CB 0.167 40.973 40.800 0.010 0.000 0.992 66 D HN 0.608 nan 8.370 nan 0.000 0.502 67 L N -1.529 119.734 121.223 0.066 0.000 2.624 67 L HA 0.801 5.141 4.340 -0.000 0.000 0.222 67 L C 2.834 179.797 176.870 0.154 0.000 1.046 67 L CA 1.275 56.167 54.840 0.087 0.000 0.872 67 L CB -0.832 41.322 42.059 0.158 0.000 1.190 67 L HN 0.496 nan 8.230 nan 0.000 0.487 68 A N -0.800 122.162 122.820 0.236 0.000 1.827 68 A HA -0.155 4.165 4.320 -0.000 0.000 0.215 68 A C 2.411 180.120 177.584 0.208 0.000 1.212 68 A CA 2.062 54.298 52.037 0.331 0.000 0.624 68 A CB -1.138 18.027 19.000 0.275 0.000 0.853 68 A HN 0.944 nan 8.150 nan 0.000 0.450 69 S N -0.868 114.914 115.700 0.138 0.000 2.803 69 S HA 0.220 4.690 4.470 -0.000 0.000 0.228 69 S C 1.715 176.349 174.600 0.058 0.000 0.953 69 S CA 0.982 59.242 58.200 0.099 0.000 0.983 69 S CB -0.713 62.537 63.200 0.083 0.000 0.784 69 S HN 0.727 nan 8.310 nan 0.000 0.498 70 R N 0.806 121.323 120.500 0.028 0.000 2.105 70 R HA 0.390 4.730 4.340 -0.000 0.000 0.214 70 R C 1.894 178.156 176.300 -0.064 0.000 1.091 70 R CA 1.059 57.147 56.100 -0.019 0.000 1.007 70 R CB -1.160 29.119 30.300 -0.035 0.000 0.912 70 R HN 0.637 nan 8.270 nan 0.000 0.450 71 I N 0.425 120.928 120.570 -0.113 0.000 2.179 71 I HA -0.200 3.970 4.170 -0.000 0.000 0.242 71 I C 2.514 178.592 176.117 -0.066 0.000 1.088 71 I CA 1.455 62.654 61.300 -0.170 0.000 1.357 71 I CB -0.351 37.473 38.000 -0.293 0.000 1.051 71 I HN 0.211 nan 8.210 nan 0.000 0.409 72 V N 0.341 120.263 119.914 0.014 0.000 2.392 72 V HA -0.296 3.824 4.120 -0.000 0.000 0.249 72 V C 2.527 178.681 176.094 0.099 0.000 1.059 72 V CA 2.557 64.890 62.300 0.056 0.000 1.051 72 V CB -0.146 31.750 31.823 0.121 0.000 0.658 72 V HN 0.421 nan 8.190 nan 0.000 0.455 73 S N -0.320 115.436 115.700 0.093 0.000 2.355 73 S HA -0.184 4.286 4.470 -0.000 0.000 0.222 73 S C 1.904 176.540 174.600 0.060 0.000 1.031 73 S CA 1.913 60.176 58.200 0.105 0.000 0.993 73 S CB -0.568 62.657 63.200 0.043 0.000 0.859 73 S HN 0.767 nan 8.310 nan 0.000 0.453 74 T N 2.293 116.828 114.554 -0.031 0.000 2.652 74 T HA -0.183 4.167 4.350 -0.000 0.000 0.267 74 T C 1.942 176.579 174.700 -0.105 0.000 1.039 74 T CA 1.453 63.492 62.100 -0.101 0.000 1.153 74 T CB -0.413 68.321 68.868 -0.223 0.000 0.863 74 T HN 0.375 nan 8.240 nan 0.000 0.428 75 Q N -0.237 119.491 119.800 -0.121 0.000 2.096 75 Q HA -0.171 4.169 4.340 -0.000 0.000 0.204 75 Q C 2.272 178.357 176.000 0.142 0.000 0.982 75 Q CA 1.319 57.114 55.803 -0.014 0.000 0.850 75 Q CB -0.137 28.646 28.738 0.074 0.000 0.901 75 Q HN 0.579 nan 8.270 nan 0.000 0.422 76 H N -1.856 117.288 119.070 0.123 0.000 2.489 76 H HA -0.123 4.433 4.556 -0.000 0.000 0.293 76 H C 2.157 177.557 175.328 0.120 0.000 1.066 76 H CA 1.556 57.675 56.048 0.119 0.000 1.305 76 H CB -0.193 29.587 29.762 0.029 0.000 1.386 76 H HN 0.629 nan 8.280 nan 0.000 0.551 77 H N -0.379 118.817 119.070 0.210 0.000 2.389 77 H HA -0.037 4.519 4.556 -0.000 0.000 0.299 77 H C 0.796 176.164 175.328 0.067 0.000 1.081 77 H CA 1.486 57.588 56.048 0.090 0.000 1.345 77 H CB -0.601 29.173 29.762 0.020 0.000 1.393 77 H HN 0.449 nan 8.280 nan 0.000 0.520 78 H N 0.040 119.226 119.070 0.195 0.000 2.505 78 H HA 0.150 4.706 4.556 -0.000 0.000 0.260 78 H C 1.332 176.836 175.328 0.293 0.000 1.232 78 H CA 0.093 56.298 56.048 0.261 0.000 0.991 78 H CB -0.403 29.602 29.762 0.405 0.000 1.729 78 H HN 0.878 nan 8.280 nan 0.000 0.561 79 H N -0.189 119.026 119.070 0.241 0.000 2.560 79 H HA -0.083 4.473 4.556 -0.000 0.000 0.283 79 H C 0.109 175.525 175.328 0.146 0.000 1.028 79 H CA 1.269 57.432 56.048 0.192 0.000 1.221 79 H CB -0.176 29.710 29.762 0.207 0.000 1.363 79 H HN 0.540 nan 8.280 nan 0.000 0.594 80 D N 0.473 120.669 120.400 -0.339 0.000 2.333 80 D HA 0.022 4.662 4.640 -0.000 0.000 0.208 80 D C 1.867 178.119 176.300 -0.080 0.000 0.984 80 D CA 0.126 53.949 54.000 -0.295 0.000 0.873 80 D CB -0.181 40.457 40.800 -0.271 0.000 0.935 80 D HN 0.391 nan 8.370 nan 0.000 0.521 81 L N -0.484 120.750 121.223 0.017 0.000 2.590 81 L HA 0.211 4.551 4.340 -0.000 0.000 0.227 81 L C 0.823 177.633 176.870 -0.101 0.000 1.099 81 L CA -0.177 54.644 54.840 -0.031 0.000 0.872 81 L CB 0.464 42.525 42.059 0.002 0.000 1.088 81 L HN -0.054 nan 8.230 nan 0.000 0.479 82 S N -0.775 114.915 115.700 -0.016 0.000 2.508 82 S HA 0.359 4.829 4.470 -0.000 0.000 0.284 82 S C 0.781 175.394 174.600 0.022 0.000 1.192 82 S CA -0.611 57.580 58.200 -0.015 0.000 1.070 82 S CB 1.887 65.141 63.200 0.090 0.000 1.004 82 S HN -0.036 nan 8.310 nan 0.000 0.493 83 V N 3.946 123.874 119.914 0.024 0.000 2.484 83 V HA 0.524 4.644 4.120 -0.000 0.000 0.236 83 V C 0.971 177.087 176.094 0.036 0.000 1.062 83 V CA 1.242 63.570 62.300 0.047 0.000 1.081 83 V CB -0.527 31.335 31.823 0.066 0.000 0.751 83 V HN 0.977 nan 8.190 nan 0.000 0.484 84 A N -1.263 121.570 122.820 0.022 0.000 2.581 84 A HA 0.737 5.057 4.320 -0.000 0.000 0.290 84 A C -0.894 176.702 177.584 0.020 0.000 1.119 84 A CA -0.252 51.797 52.037 0.021 0.000 0.670 84 A CB 1.728 20.733 19.000 0.009 0.000 1.280 84 A HN 0.095 nan 8.150 nan 0.000 0.425 85 T N 1.196 115.767 114.554 0.029 0.000 3.170 85 T HA 0.444 4.794 4.350 -0.000 0.000 0.315 85 T C -1.072 173.652 174.700 0.040 0.000 0.967 85 T CA -0.246 61.878 62.100 0.039 0.000 1.024 85 T CB 0.756 69.676 68.868 0.086 0.000 1.018 85 T HN 0.789 nan 8.240 nan 0.000 0.449 86 L N 3.745 124.972 121.223 0.008 0.000 2.395 86 L HA 0.631 4.971 4.340 -0.000 0.000 0.269 86 L C -0.282 176.616 176.870 0.046 0.000 1.133 86 L CA 0.098 54.941 54.840 0.006 0.000 0.812 86 L CB 0.511 42.550 42.059 -0.032 0.000 1.125 86 L HN 0.810 nan 8.230 nan 0.000 0.452 87 H N 2.409 121.420 119.070 -0.098 0.000 2.954 87 H HA 0.714 5.270 4.556 -0.000 0.000 0.361 87 H C -1.734 173.446 175.328 -0.247 0.000 1.122 87 H CA -0.875 55.097 56.048 -0.127 0.000 1.217 87 H CB 1.661 31.379 29.762 -0.073 0.000 1.776 87 H HN 0.477 nan 8.280 nan 0.000 0.533 88 V N 3.723 123.525 119.914 -0.188 0.000 2.864 88 V HA 0.252 4.372 4.120 -0.000 0.000 0.314 88 V C -0.608 175.362 176.094 -0.208 0.000 1.073 88 V CA -0.918 61.265 62.300 -0.195 0.000 0.956 88 V CB 1.956 33.697 31.823 -0.136 0.000 1.023 88 V HN 0.821 nan 8.190 nan 0.000 0.435 89 H N 3.565 122.646 119.070 0.018 0.000 2.539 89 H HA 0.398 4.954 4.556 -0.000 0.000 0.247 89 H C 0.795 176.083 175.328 -0.066 0.000 1.363 89 H CA -0.637 55.395 56.048 -0.026 0.000 1.371 89 H CB 0.739 30.483 29.762 -0.030 0.000 1.438 89 H HN 0.507 nan 8.280 nan 0.000 0.523 90 I N 1.459 122.046 120.570 0.029 0.000 2.145 90 I HA -0.356 3.814 4.170 -0.000 0.000 0.244 90 I C 0.732 176.835 176.117 -0.023 0.000 1.075 90 I CA 1.593 62.886 61.300 -0.012 0.000 1.332 90 I CB -0.183 37.803 38.000 -0.023 0.000 1.033 90 I HN 0.539 nan 8.210 nan 0.000 0.410 91 N N -3.747 114.943 118.700 -0.017 0.000 3.020 91 N HA 0.159 4.899 4.740 -0.000 0.000 0.248 91 N C 0.411 175.903 175.510 -0.030 0.000 1.480 91 N CA -0.714 52.296 53.050 -0.068 0.000 0.874 91 N CB 0.292 38.773 38.487 -0.011 0.000 1.433 91 N HN -0.079 nan 8.380 nan 0.000 0.530 92 H N -0.297 118.796 119.070 0.039 0.000 2.450 92 H HA -0.175 4.381 4.556 -0.000 0.000 0.291 92 H C -0.237 175.225 175.328 0.223 0.000 1.128 92 H CA 2.411 58.499 56.048 0.067 0.000 1.203 92 H CB -0.112 29.683 29.762 0.055 0.000 1.356 92 H HN 0.778 nan 8.280 nan 0.000 0.503 93 D N -1.224 119.362 120.400 0.309 0.000 2.516 93 D HA 0.042 4.682 4.640 -0.000 0.000 0.241 93 D C -0.255 176.192 176.300 0.245 0.000 1.246 93 D CA -0.176 54.023 54.000 0.331 0.000 0.808 93 D CB 0.420 41.255 40.800 0.059 0.000 1.147 93 D HN 0.032 nan 8.370 nan 0.000 0.527 94 D N 0.885 121.366 120.400 0.136 0.000 2.193 94 D HA 0.311 4.951 4.640 -0.000 0.000 0.244 94 D C -0.700 175.574 176.300 -0.042 0.000 1.064 94 D CA -0.107 53.911 54.000 0.029 0.000 0.845 94 D CB 2.356 43.169 40.800 0.021 0.000 1.148 94 D HN 0.040 nan 8.370 nan 0.000 0.464 95 C N 2.520 121.682 119.300 -0.231 0.000 2.408 95 C HA 0.469 4.928 4.460 -0.000 0.000 0.321 95 C C -0.465 174.338 174.990 -0.312 0.000 1.245 95 C CA -0.735 58.041 59.018 -0.402 0.000 1.523 95 C CB 0.791 27.979 27.740 -0.920 0.000 2.178 95 C HN 0.457 nan 8.230 nan 0.000 0.488 96 L N 4.243 125.272 121.223 -0.323 0.000 2.295 96 L HA 0.566 4.906 4.340 -0.000 0.000 0.281 96 L C -0.241 176.440 176.870 -0.314 0.000 1.018 96 L CA 0.428 55.142 54.840 -0.211 0.000 0.841 96 L CB 0.347 42.311 42.059 -0.158 0.000 1.218 96 L HN 0.703 nan 8.230 nan 0.000 0.424 97 E N 4.887 124.912 120.200 -0.292 0.000 2.195 97 E HA 0.595 4.945 4.350 -0.000 0.000 0.271 97 E C -1.192 175.075 176.600 -0.554 0.000 0.923 97 E CA -0.631 55.553 56.400 -0.360 0.000 0.790 97 E CB 2.019 31.640 29.700 -0.131 0.000 1.155 97 E HN 0.588 nan 8.360 nan 0.000 0.402 98 I N 2.191 122.580 120.570 -0.302 0.000 2.439 98 I HA 0.443 4.613 4.170 -0.000 0.000 0.285 98 I C -0.672 175.372 176.117 -0.121 0.000 1.021 98 I CA -0.797 60.366 61.300 -0.229 0.000 1.091 98 I CB 1.866 39.784 38.000 -0.137 0.000 1.242 98 I HN 0.413 nan 8.210 nan 0.000 0.439 99 A N 6.656 129.426 122.820 -0.082 0.000 2.273 99 A HA 0.719 5.039 4.320 -0.000 0.000 0.315 99 A C -0.425 177.136 177.584 -0.038 0.000 1.256 99 A CA -0.523 51.510 52.037 -0.007 0.000 0.851 99 A CB 0.990 20.050 19.000 0.100 0.000 1.172 99 A HN 0.460 nan 8.150 nan 0.000 0.508 100 V N 4.028 123.920 119.914 -0.036 0.000 2.461 100 V HA 0.391 4.511 4.120 -0.000 0.000 0.275 100 V C 0.043 176.117 176.094 -0.033 0.000 1.047 100 V CA 0.046 62.327 62.300 -0.032 0.000 0.955 100 V CB 0.445 32.245 31.823 -0.039 0.000 0.988 100 V HN 0.718 nan 8.190 nan 0.000 0.471 101 L N 4.500 125.710 121.223 -0.021 0.000 2.370 101 L HA 0.732 5.072 4.340 -0.000 0.000 0.266 101 L C -0.402 176.508 176.870 0.066 0.000 1.002 101 L CA -0.753 54.037 54.840 -0.083 0.000 0.818 101 L CB 2.178 44.051 42.059 -0.310 0.000 1.325 101 L HN 0.574 nan 8.230 nan 0.000 0.418 102 K N 0.865 121.247 120.400 -0.030 0.000 2.464 102 K HA 0.818 5.138 4.320 -0.000 0.000 0.253 102 K C -0.544 175.937 176.600 -0.199 0.000 0.933 102 K CA -0.054 56.120 56.287 -0.190 0.000 0.801 102 K CB 2.562 34.937 32.500 -0.209 0.000 1.271 102 K HN 0.837 nan 8.250 nan 0.000 0.430 103 G N 2.311 110.963 108.800 -0.247 0.000 2.366 103 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.190 103 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.190 103 G C -1.547 173.278 174.900 -0.125 0.000 1.299 103 G CA -0.417 44.591 45.100 -0.154 0.000 1.056 103 G HN 0.635 nan 8.290 nan 0.000 0.468 107 D N 1.288 121.750 120.400 0.102 0.000 2.170 107 D HA -0.128 4.512 4.640 -0.000 0.000 0.193 107 D C 2.576 178.994 176.300 0.197 0.000 1.004 107 D CA 1.650 55.776 54.000 0.210 0.000 0.860 107 D CB -0.261 40.650 40.800 0.185 0.000 0.931 107 D HN 0.253 nan 8.370 nan 0.000 0.448 108 V N 0.346 120.310 119.914 0.084 0.000 2.214 108 V HA -0.316 3.804 4.120 -0.000 0.000 0.245 108 V C 2.477 178.624 176.094 0.088 0.000 1.047 108 V CA 1.908 64.220 62.300 0.020 0.000 0.998 108 V CB -0.750 31.044 31.823 -0.048 0.000 0.633 108 V HN 0.204 nan 8.190 nan 0.000 0.446 109 Q N -1.069 118.773 119.800 0.070 0.000 2.133 109 Q HA -0.305 4.035 4.340 -0.000 0.000 0.208 109 Q C 2.175 178.264 176.000 0.148 0.000 0.991 109 Q CA 2.407 58.255 55.803 0.076 0.000 0.867 109 Q CB -0.370 28.391 28.738 0.039 0.000 0.911 109 Q HN 0.777 nan 8.270 nan 0.000 0.417 110 H N -0.903 118.194 119.070 0.045 0.000 2.340 110 H HA -0.234 4.322 4.556 -0.000 0.000 0.294 110 H C 1.972 177.316 175.328 0.026 0.000 1.056 110 H CA 1.474 57.547 56.048 0.041 0.000 1.185 110 H CB -0.251 29.554 29.762 0.072 0.000 1.379 110 H HN 0.277 nan 8.280 nan 0.000 0.540 111 F N 1.284 121.129 119.950 -0.175 0.000 2.060 111 F HA -0.415 4.112 4.527 -0.000 0.000 0.293 111 F C 2.538 178.204 175.800 -0.224 0.000 1.096 111 F CA 2.181 59.913 58.000 -0.447 0.000 1.241 111 F CB -1.229 37.527 39.000 -0.405 0.000 0.959 111 F HN 0.329 nan 8.300 nan 0.000 0.499 112 A N 0.272 123.344 122.820 0.419 0.000 1.869 112 A HA -0.316 4.004 4.320 -0.000 0.000 0.218 112 A C 2.026 179.657 177.584 0.077 0.000 1.203 112 A CA 2.374 54.580 52.037 0.282 0.000 0.638 112 A CB -1.442 17.652 19.000 0.156 0.000 0.831 112 A HN 0.581 nan 8.150 nan 0.000 0.450 113 D N 0.377 120.808 120.400 0.051 0.000 2.160 113 D HA -0.188 4.452 4.640 -0.000 0.000 0.189 113 D C 1.533 177.793 176.300 -0.066 0.000 1.003 113 D CA 1.666 55.672 54.000 0.010 0.000 0.846 113 D CB -0.711 40.126 40.800 0.062 0.000 0.949 113 D HN 0.493 nan 8.370 nan 0.000 0.446 114 D N 0.094 120.414 120.400 -0.133 0.000 2.133 114 D HA -0.130 4.510 4.640 -0.000 0.000 0.192 114 D C 2.257 178.415 176.300 -0.238 0.000 1.001 114 D CA 0.842 54.717 54.000 -0.209 0.000 0.844 114 D CB -0.333 40.266 40.800 -0.334 0.000 0.944 114 D HN 0.140 nan 8.370 nan 0.000 0.447 115 V N 1.245 120.987 119.914 -0.287 0.000 2.548 115 V HA -0.152 3.968 4.120 -0.000 0.000 0.249 115 V C 2.466 178.381 176.094 -0.299 0.000 1.055 115 V CA 0.814 62.921 62.300 -0.321 0.000 1.065 115 V CB -0.339 31.315 31.823 -0.281 0.000 0.681 115 V HN 0.187 nan 8.190 nan 0.000 0.462 116 I N 0.547 121.015 120.570 -0.169 0.000 2.394 116 I HA -0.135 4.035 4.170 -0.000 0.000 0.251 116 I C 2.576 178.621 176.117 -0.120 0.000 1.136 116 I CA 1.066 62.292 61.300 -0.122 0.000 1.425 116 I CB -0.709 37.270 38.000 -0.034 0.000 1.079 116 I HN 0.265 nan 8.210 nan 0.000 0.425 117 A N 0.976 123.727 122.820 -0.115 0.000 1.830 117 A HA -0.200 4.120 4.320 -0.000 0.000 0.214 117 A C 1.928 179.447 177.584 -0.107 0.000 1.218 117 A CA 1.777 53.758 52.037 -0.093 0.000 0.628 117 A CB -1.399 17.550 19.000 -0.085 0.000 0.860 117 A HN 0.457 nan 8.150 nan 0.000 0.454 118 Q N -0.614 119.108 119.800 -0.130 0.000 2.334 118 Q HA 0.212 4.552 4.340 -0.000 0.000 0.327 118 Q C 0.585 176.525 176.000 -0.100 0.000 1.142 118 Q CA 1.883 57.611 55.803 -0.125 0.000 1.099 118 Q CB -2.678 25.955 28.738 -0.176 0.000 1.252 118 Q HN 1.981 nan 8.270 nan 0.000 0.301 119 R N 0.240 120.702 120.500 -0.064 0.000 3.058 119 R HA 0.303 4.643 4.340 -0.000 0.000 0.231 119 R C 1.821 178.107 176.300 -0.023 0.000 0.791 119 R CA 1.328 57.405 56.100 -0.039 0.000 1.034 119 R CB -1.193 29.092 30.300 -0.025 0.000 0.950 119 R HN 2.555 nan 8.270 nan 0.000 0.386 120 G N -0.072 108.724 108.800 -0.007 0.000 2.205 120 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.180 120 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.180 120 G C 0.006 174.947 174.900 0.068 0.000 1.004 120 G CA -0.041 45.081 45.100 0.036 0.000 0.670 120 G HN 1.539 nan 8.290 nan 0.000 0.496 121 V N 2.276 122.194 119.914 0.007 0.000 2.304 121 V HA 0.539 4.659 4.120 -0.000 0.000 0.262 121 V C 0.833 176.956 176.094 0.049 0.000 1.061 121 V CA -0.447 61.859 62.300 0.011 0.000 0.872 121 V CB 0.447 32.171 31.823 -0.166 0.000 1.077 121 V HN 0.388 nan 8.190 nan 0.000 0.480 122 R N 2.145 122.710 120.500 0.109 0.000 2.553 122 R HA 0.551 4.891 4.340 -0.000 0.000 0.263 122 R C 1.020 177.406 176.300 0.143 0.000 1.066 122 R CA -0.669 55.452 56.100 0.035 0.000 1.135 122 R CB 0.195 30.474 30.300 -0.035 0.000 1.148 122 R HN 0.687 nan 8.270 nan 0.000 0.558 123 H N -1.404 117.729 119.070 0.105 0.000 3.580 123 H HA -0.167 4.389 4.556 -0.000 0.000 0.224 123 H C 0.374 175.799 175.328 0.162 0.000 1.047 123 H CA 1.038 57.154 56.048 0.114 0.000 1.204 123 H CB -1.593 28.228 29.762 0.098 0.000 1.193 123 H HN 0.892 nan 8.280 nan 0.000 0.319 124 G N 1.580 110.534 108.800 0.255 0.000 2.093 124 G HA2 0.059 4.019 3.960 -0.000 0.000 0.257 124 G HA3 0.059 4.019 3.960 -0.000 0.000 0.257 124 G C 0.025 175.078 174.900 0.256 0.000 1.004 124 G CA 0.789 46.050 45.100 0.269 0.000 0.949 124 G HN 0.607 nan 8.290 nan 0.000 0.400 125 H N 2.461 121.633 119.070 0.171 0.000 2.851 125 H HA 0.600 5.156 4.556 -0.000 0.000 0.372 125 H C -1.534 173.858 175.328 0.107 0.000 1.158 125 H CA -0.931 55.187 56.048 0.117 0.000 1.159 125 H CB 2.142 31.959 29.762 0.091 0.000 1.757 125 H HN 0.512 nan 8.280 nan 0.000 0.546 126 L N 3.779 124.596 121.223 -0.678 0.000 2.438 126 L HA 0.380 4.720 4.340 -0.000 0.000 0.270 126 L C -1.530 175.108 176.870 -0.386 0.000 0.972 126 L CA -0.667 53.988 54.840 -0.309 0.000 0.831 126 L CB 2.012 43.997 42.059 -0.123 0.000 1.273 126 L HN 0.515 nan 8.230 nan 0.000 0.405 127 Q N 3.601 123.386 119.800 -0.024 0.000 2.316 127 Q HA 0.525 4.865 4.340 -0.000 0.000 0.264 127 Q C -1.486 174.540 176.000 0.043 0.000 0.987 127 Q CA -0.231 55.625 55.803 0.087 0.000 0.852 127 Q CB 1.730 30.604 28.738 0.226 0.000 1.287 127 Q HN 0.808 nan 8.270 nan 0.000 0.448 128 C N 4.094 123.414 119.300 0.034 0.000 2.358 128 C HA 0.598 5.058 4.460 -0.000 0.000 0.342 128 C C -0.155 174.867 174.990 0.053 0.000 1.234 128 C CA -0.748 58.291 59.018 0.034 0.000 1.969 128 C CB -0.003 27.746 27.740 0.015 0.000 2.346 128 C HN 0.780 nan 8.230 nan 0.000 0.525 129 L N 4.353 125.621 121.223 0.074 0.000 2.529 129 L HA 0.268 4.608 4.340 -0.000 0.000 0.246 129 L C -1.970 174.956 176.870 0.093 0.000 1.394 129 L CA -1.124 53.770 54.840 0.090 0.000 0.906 129 L CB 0.393 42.522 42.059 0.116 0.000 1.170 129 L HN 0.530 nan 8.230 nan 0.000 0.501 130 P HA 0.017 nan 4.420 nan 0.000 0.270 130 P C 0.008 177.329 177.300 0.036 0.000 1.216 130 P CA 0.230 63.344 63.100 0.024 0.000 0.788 130 P CB 0.723 32.432 31.700 0.014 0.000 0.883 131 K N 0.000 120.406 120.400 0.010 0.000 2.780 131 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 131 K CA 0.000 56.298 56.287 0.018 0.000 0.838 131 K CB 0.000 32.491 32.500 -0.015 0.000 1.064 131 K HN 0.000 nan 8.250 nan 0.000 0.543