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 3nr4_1_C DATA FIRST_RESID 9 DATA SEQUENCE GLTDEEQKTL EPVIKTYHQF EPDPTTCTSL ITQRIHAPAS VVWPLIRRFD DATA SEQUENCE NPERYKHFVK RCRLISGDGD VGSVREVTVI SGLPASTSTE RLEFVDDDHR DATA SEQUENCE VLSFRVVGGE HRLKNYKSVT SVNEFLNXXX XKVYTVVLES YTVDIPEGNT DATA SEQUENCE EEDTKMFVDT VVKLNLQKLG VAATSAPMH 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 9 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 9 G C 0.000 174.883 174.900 -0.028 0.000 0.946 9 G CA 0.000 45.089 45.100 -0.018 0.000 0.502 10 L N 1.017 122.221 121.223 -0.032 0.000 2.230 10 L HA 0.695 5.037 4.340 0.002 0.000 0.255 10 L C 0.961 177.802 176.870 -0.049 0.000 1.039 10 L CA -0.960 53.849 54.840 -0.051 0.000 0.846 10 L CB 1.597 43.622 42.059 -0.055 0.000 1.419 10 L HN 0.140 nan 8.230 nan 0.000 0.435 11 T N -4.206 110.308 114.554 -0.067 0.000 2.813 11 T HA 0.065 4.416 4.350 0.002 0.000 0.297 11 T C 0.558 175.239 174.700 -0.030 0.000 1.036 11 T CA -0.482 61.589 62.100 -0.049 0.000 1.044 11 T CB 0.775 69.609 68.868 -0.056 0.000 0.993 11 T HN 0.511 nan 8.240 nan 0.000 0.535 12 D N 0.320 120.712 120.400 -0.014 0.000 2.117 12 D HA -0.107 4.535 4.640 0.002 0.000 0.197 12 D C 1.897 178.203 176.300 0.011 0.000 0.987 12 D CA 1.586 55.587 54.000 0.001 0.000 0.829 12 D CB -0.322 40.482 40.800 0.005 0.000 0.961 12 D HN 0.852 nan 8.370 nan 0.000 0.460 13 E N 1.351 121.557 120.200 0.011 0.000 2.077 13 E HA -0.182 4.169 4.350 0.002 0.000 0.193 13 E C 1.759 178.385 176.600 0.043 0.000 0.989 13 E CA 1.275 57.695 56.400 0.034 0.000 0.800 13 E CB -0.081 29.643 29.700 0.039 0.000 0.746 13 E HN 0.316 nan 8.360 nan 0.000 0.452 14 E N -0.084 120.095 120.200 -0.034 0.000 2.106 14 E HA -0.199 4.152 4.350 0.002 0.000 0.192 14 E C 2.261 178.889 176.600 0.047 0.000 0.984 14 E CA 1.229 57.570 56.400 -0.098 0.000 0.806 14 E CB -0.099 29.431 29.700 -0.282 0.000 0.750 14 E HN 0.435 nan 8.360 nan 0.000 0.458 15 Q N 0.562 120.379 119.800 0.029 0.000 2.079 15 Q HA -0.151 4.190 4.340 0.002 0.000 0.200 15 Q C 1.978 178.021 176.000 0.072 0.000 0.974 15 Q CA 1.002 56.834 55.803 0.048 0.000 0.840 15 Q CB -0.010 28.742 28.738 0.025 0.000 0.898 15 Q HN -0.021 nan 8.270 nan 0.000 0.430 16 K N 0.181 120.622 120.400 0.069 0.000 2.057 16 K HA -0.063 4.258 4.320 0.002 0.000 0.207 16 K C 2.106 178.764 176.600 0.097 0.000 1.049 16 K CA 1.557 57.886 56.287 0.071 0.000 0.931 16 K CB -0.644 31.891 32.500 0.059 0.000 0.714 16 K HN 0.146 nan 8.250 nan 0.000 0.440 17 T N 0.874 115.515 114.554 0.146 0.000 2.833 17 T HA -0.050 4.302 4.350 0.002 0.000 0.269 17 T C 1.437 176.240 174.700 0.173 0.000 1.054 17 T CA 1.011 63.221 62.100 0.183 0.000 1.135 17 T CB -0.083 68.997 68.868 0.352 0.000 0.869 17 T HN 0.060 nan 8.240 nan 0.000 0.466 18 L N 0.525 121.865 121.223 0.195 0.000 2.607 18 L HA 0.262 4.604 4.340 0.002 0.000 0.228 18 L C 2.446 179.395 176.870 0.132 0.000 1.123 18 L CA 0.177 55.125 54.840 0.180 0.000 0.890 18 L CB -0.238 41.947 42.059 0.209 0.000 1.103 18 L HN 0.247 nan 8.230 nan 0.000 0.468 19 E N 1.507 121.767 120.200 0.101 0.000 2.051 19 E HA -0.181 4.170 4.350 0.002 0.000 0.192 19 E C -0.594 176.046 176.600 0.067 0.000 0.991 19 E CA 1.157 57.603 56.400 0.077 0.000 0.799 19 E CB -0.474 29.260 29.700 0.056 0.000 0.748 19 E HN 0.280 nan 8.360 nan 0.000 0.449 20 P HA -0.196 nan 4.420 nan 0.000 0.214 20 P C 1.903 179.227 177.300 0.039 0.000 1.163 20 P CA 1.582 64.700 63.100 0.029 0.000 0.889 20 P CB -0.445 31.274 31.700 0.031 0.000 0.790 21 V N -0.493 119.491 119.914 0.116 0.000 2.407 21 V HA -0.227 3.894 4.120 0.002 0.000 0.248 21 V C 2.322 178.576 176.094 0.267 0.000 1.055 21 V CA 1.602 64.035 62.300 0.222 0.000 1.049 21 V CB -1.302 30.691 31.823 0.284 0.000 0.662 21 V HN -0.068 nan 8.190 nan 0.000 0.455 22 I N -0.250 120.467 120.570 0.245 0.000 2.179 22 I HA -0.169 4.002 4.170 0.002 0.000 0.242 22 I C 2.731 178.935 176.117 0.146 0.000 1.088 22 I CA 1.727 63.191 61.300 0.272 0.000 1.357 22 I CB -0.480 37.620 38.000 0.167 0.000 1.051 22 I HN 0.255 nan 8.210 nan 0.000 0.409 23 K N 0.155 120.586 120.400 0.052 0.000 2.211 23 K HA -0.068 4.253 4.320 0.002 0.000 0.203 23 K C 2.033 178.560 176.600 -0.122 0.000 1.050 23 K CA 1.293 57.568 56.287 -0.019 0.000 0.945 23 K CB -0.415 32.067 32.500 -0.031 0.000 0.732 23 K HN 0.343 nan 8.250 nan 0.000 0.451 24 T N -0.248 114.171 114.554 -0.225 0.000 2.852 24 T HA -0.020 4.331 4.350 0.002 0.000 0.256 24 T C 1.324 175.652 174.700 -0.620 0.000 1.038 24 T CA 1.032 62.816 62.100 -0.527 0.000 1.141 24 T CB -0.105 68.229 68.868 -0.889 0.000 0.869 24 T HN 0.143 nan 8.240 nan 0.000 0.439 25 Y N -0.428 119.739 120.300 -0.223 0.000 2.483 25 Y HA 0.282 4.833 4.550 0.002 0.000 0.258 25 Y C 1.604 177.221 175.900 -0.473 0.000 1.083 25 Y CA -0.045 57.807 58.100 -0.414 0.000 1.283 25 Y CB 0.385 38.515 38.460 -0.549 0.000 1.178 25 Y HN 0.278 nan 8.280 nan 0.000 0.515 26 H N -0.436 118.699 119.070 0.107 0.000 2.475 26 H HA 0.253 4.811 4.556 0.002 0.000 0.276 26 H C -0.182 175.203 175.328 0.094 0.000 1.126 26 H CA -0.186 55.915 56.048 0.089 0.000 1.023 26 H CB 0.393 30.210 29.762 0.091 0.000 1.669 26 H HN 0.146 nan 8.280 nan 0.000 0.573 27 Q N 1.602 121.476 119.800 0.123 0.000 2.267 27 Q HA 0.263 4.605 4.340 0.002 0.000 0.255 27 Q C -0.491 175.594 176.000 0.143 0.000 0.923 27 Q CA -0.529 55.350 55.803 0.127 0.000 0.925 27 Q CB 0.279 29.006 28.738 -0.019 0.000 1.195 27 Q HN 0.331 nan 8.270 nan 0.000 0.417 28 F N 0.877 120.801 119.950 -0.043 0.000 2.457 28 F HA 0.733 5.261 4.527 0.002 0.000 0.330 28 F C -0.141 175.629 175.800 -0.050 0.000 1.069 28 F CA -1.078 56.888 58.000 -0.056 0.000 1.009 28 F CB 1.135 40.093 39.000 -0.069 0.000 1.276 28 F HN 0.385 nan 8.300 nan 0.000 0.492 29 E N 0.744 120.886 120.200 -0.096 0.000 2.267 29 E HA 0.367 4.718 4.350 0.002 0.000 0.248 29 E C -3.041 173.525 176.600 -0.056 0.000 0.899 29 E CA -2.203 54.089 56.400 -0.180 0.000 0.764 29 E CB 0.586 30.226 29.700 -0.100 0.000 1.227 29 E HN 0.406 nan 8.360 nan 0.000 0.421 30 P HA 0.058 nan 4.420 nan 0.000 0.264 30 P C -0.650 176.675 177.300 0.041 0.000 1.173 30 P CA 0.693 63.826 63.100 0.055 0.000 0.761 30 P CB 0.450 32.151 31.700 0.001 0.000 0.794 31 D N 2.227 122.668 120.400 0.067 0.000 2.795 31 D HA 0.128 4.769 4.640 0.002 0.000 0.206 31 D C -2.274 174.055 176.300 0.049 0.000 1.278 31 D CA -1.398 52.630 54.000 0.046 0.000 0.839 31 D CB 1.559 42.385 40.800 0.043 0.000 1.700 31 D HN -0.020 nan 8.370 nan 0.000 0.549 32 P HA -0.030 nan 4.420 nan 0.000 0.222 32 P C 1.110 178.433 177.300 0.040 0.000 1.147 32 P CA 1.202 64.323 63.100 0.036 0.000 0.790 32 P CB 0.264 31.980 31.700 0.027 0.000 0.780 33 T N -5.667 108.912 114.554 0.041 0.000 3.060 33 T HA 0.113 4.464 4.350 0.002 0.000 0.249 33 T C 0.749 175.483 174.700 0.057 0.000 1.079 33 T CA 0.230 62.356 62.100 0.045 0.000 1.013 33 T CB -0.705 68.186 68.868 0.039 0.000 0.975 33 T HN 0.165 nan 8.240 nan 0.000 0.518 34 T N 0.225 114.816 114.554 0.061 0.000 2.930 34 T HA 0.665 5.017 4.350 0.002 0.000 0.290 34 T C -0.159 174.587 174.700 0.077 0.000 1.052 34 T CA -0.715 61.430 62.100 0.076 0.000 1.017 34 T CB 1.505 70.414 68.868 0.068 0.000 1.137 34 T HN 0.604 nan 8.240 nan 0.000 0.511 35 C N 1.079 120.437 119.300 0.095 0.000 2.561 35 C HA 0.994 5.455 4.460 0.002 0.000 0.319 35 C C 0.199 175.179 174.990 -0.016 0.000 1.198 35 C CA -0.179 58.877 59.018 0.064 0.000 1.665 35 C CB 0.764 28.564 27.740 0.100 0.000 2.258 35 C HN 1.322 nan 8.230 nan 0.000 0.493 36 T N -0.071 114.380 114.554 -0.171 0.000 2.906 36 T HA 0.835 5.186 4.350 0.002 0.000 0.295 36 T C -0.572 173.764 174.700 -0.607 0.000 1.075 36 T CA -0.365 61.477 62.100 -0.431 0.000 1.005 36 T CB 1.652 70.343 68.868 -0.295 0.000 1.136 36 T HN 1.704 nan 8.240 nan 0.000 0.498 37 S N 0.250 115.441 115.700 -0.848 0.000 2.558 37 S HA 0.556 5.027 4.470 0.002 0.000 0.277 37 S C -2.225 172.107 174.600 -0.447 0.000 1.143 37 S CA -0.840 57.004 58.200 -0.593 0.000 0.865 37 S CB 1.410 64.343 63.200 -0.444 0.000 1.102 37 S HN 1.050 nan 8.310 nan 0.000 0.454 38 L N 5.016 126.086 121.223 -0.255 0.000 2.296 38 L HA 0.737 5.078 4.340 0.002 0.000 0.286 38 L C -1.326 175.504 176.870 -0.067 0.000 1.023 38 L CA -0.370 54.380 54.840 -0.151 0.000 0.812 38 L CB 1.055 43.022 42.059 -0.153 0.000 1.223 38 L HN 0.610 nan 8.230 nan 0.000 0.421 39 I N 3.852 124.419 120.570 -0.006 0.000 2.441 39 I HA 0.528 4.699 4.170 0.002 0.000 0.295 39 I C 0.263 176.390 176.117 0.017 0.000 0.994 39 I CA -0.306 61.016 61.300 0.037 0.000 1.144 39 I CB 1.740 39.807 38.000 0.112 0.000 1.314 39 I HN 0.745 nan 8.210 nan 0.000 0.445 40 T N 2.739 117.303 114.554 0.017 0.000 2.916 40 T HA 0.741 5.093 4.350 0.002 0.000 0.292 40 T C -0.805 173.914 174.700 0.031 0.000 1.055 40 T CA -0.706 61.404 62.100 0.016 0.000 1.009 40 T CB 2.710 71.578 68.868 -0.001 0.000 1.118 40 T HN 0.467 nan 8.240 nan 0.000 0.497 41 Q N 0.925 120.748 119.800 0.038 0.000 2.280 41 Q HA 0.396 4.738 4.340 0.002 0.000 0.259 41 Q C -1.244 174.773 176.000 0.029 0.000 0.964 41 Q CA -0.441 55.384 55.803 0.036 0.000 0.844 41 Q CB 1.832 30.604 28.738 0.057 0.000 1.334 41 Q HN 0.836 nan 8.270 nan 0.000 0.423 42 R N 4.384 124.877 120.500 -0.012 0.000 2.265 42 R HA 0.615 4.956 4.340 0.002 0.000 0.314 42 R C -0.891 175.352 176.300 -0.095 0.000 1.053 42 R CA -0.180 55.884 56.100 -0.060 0.000 0.931 42 R CB 0.544 30.735 30.300 -0.181 0.000 1.024 42 R HN 0.736 nan 8.270 nan 0.000 0.457 43 I N 4.236 124.765 120.570 -0.068 0.000 2.466 43 I HA 0.191 4.363 4.170 0.002 0.000 0.289 43 I C -0.133 175.944 176.117 -0.067 0.000 1.026 43 I CA -0.874 60.401 61.300 -0.042 0.000 1.078 43 I CB 1.936 39.959 38.000 0.038 0.000 1.249 43 I HN 0.575 nan 8.210 nan 0.000 0.429 44 H N 6.166 125.295 119.070 0.098 0.000 2.998 44 H HA 0.585 5.142 4.556 0.002 0.000 0.241 44 H C -0.186 175.204 175.328 0.103 0.000 1.852 44 H CA -0.058 56.059 56.048 0.115 0.000 1.419 44 H CB 0.106 29.902 29.762 0.056 0.000 1.793 44 H HN 0.699 nan 8.280 nan 0.000 0.553 45 A N 2.813 125.735 122.820 0.169 0.000 2.608 45 A HA 0.491 4.813 4.320 0.002 0.000 0.292 45 A C -2.932 174.711 177.584 0.097 0.000 1.066 45 A CA -1.583 50.526 52.037 0.120 0.000 0.676 45 A CB 1.471 20.524 19.000 0.088 0.000 1.277 45 A HN 0.083 nan 8.150 nan 0.000 0.413 46 P HA 0.368 nan 4.420 nan 0.000 0.272 46 P C 0.863 178.189 177.300 0.044 0.000 1.223 46 P CA 0.537 63.664 63.100 0.044 0.000 0.784 46 P CB 0.905 32.626 31.700 0.034 0.000 0.923 47 A N 2.022 124.855 122.820 0.023 0.000 2.015 47 A HA -0.151 4.170 4.320 0.002 0.000 0.219 47 A C 2.033 179.667 177.584 0.084 0.000 1.163 47 A CA 1.964 54.025 52.037 0.039 0.000 0.646 47 A CB -1.664 17.322 19.000 -0.024 0.000 0.806 47 A HN 0.611 nan 8.150 nan 0.000 0.448 48 S N -0.672 115.062 115.700 0.057 0.000 2.469 48 S HA -0.062 4.410 4.470 0.002 0.000 0.238 48 S C 1.487 176.141 174.600 0.090 0.000 0.998 48 S CA 1.373 59.622 58.200 0.082 0.000 0.957 48 S CB -0.405 62.820 63.200 0.042 0.000 0.764 48 S HN 0.258 nan 8.310 nan 0.000 0.514 49 V N 0.664 120.619 119.914 0.069 0.000 2.795 49 V HA 0.073 4.194 4.120 0.002 0.000 0.243 49 V C 2.492 178.611 176.094 0.042 0.000 1.069 49 V CA 0.760 63.089 62.300 0.048 0.000 1.089 49 V CB -0.201 31.645 31.823 0.038 0.000 0.756 49 V HN 0.404 nan 8.190 nan 0.000 0.471 50 V N -0.137 119.816 119.914 0.064 0.000 2.270 50 V HA -0.262 3.859 4.120 0.002 0.000 0.245 50 V C 2.148 178.280 176.094 0.064 0.000 1.043 50 V CA 2.396 64.723 62.300 0.045 0.000 1.014 50 V CB -0.728 31.135 31.823 0.067 0.000 0.645 50 V HN 0.783 nan 8.190 nan 0.000 0.447 51 W N 2.113 123.378 121.300 -0.059 0.000 2.318 51 W HA -0.169 4.492 4.660 0.002 0.000 0.313 51 W C -0.561 175.926 176.519 -0.054 0.000 1.221 51 W CA 1.979 59.291 57.345 -0.056 0.000 1.266 51 W CB -1.474 27.961 29.460 -0.041 0.000 1.150 51 W HN 0.352 nan 8.180 nan 0.000 0.496 52 P HA -0.191 nan 4.420 nan 0.000 0.218 52 P C 1.834 178.960 177.300 -0.290 0.000 1.148 52 P CA 1.823 64.737 63.100 -0.310 0.000 0.822 52 P CB -0.416 31.218 31.700 -0.110 0.000 0.784 53 L N -1.537 119.546 121.223 -0.233 0.000 2.093 53 L HA -0.131 4.210 4.340 0.002 0.000 0.208 53 L C 2.392 179.091 176.870 -0.285 0.000 1.085 53 L CA 1.317 56.028 54.840 -0.214 0.000 0.755 53 L CB -0.701 41.223 42.059 -0.225 0.000 0.904 53 L HN -0.077 nan 8.230 nan 0.000 0.435 54 I N -0.701 119.614 120.570 -0.425 0.000 2.286 54 I HA -0.222 3.949 4.170 0.002 0.000 0.245 54 I C 2.706 178.608 176.117 -0.357 0.000 1.104 54 I CA 0.743 61.823 61.300 -0.366 0.000 1.397 54 I CB -0.197 37.624 38.000 -0.298 0.000 1.072 54 I HN 0.177 nan 8.210 nan 0.000 0.417 55 R N 1.801 121.873 120.500 -0.713 0.000 2.148 55 R HA -0.097 4.245 4.340 0.002 0.000 0.227 55 R C 1.255 177.397 176.300 -0.263 0.000 1.103 55 R CA 0.793 56.469 56.100 -0.706 0.000 0.983 55 R CB -0.377 29.263 30.300 -1.102 0.000 0.874 55 R HN 0.026 nan 8.270 nan 0.000 0.451 56 R N 0.736 121.123 120.500 -0.189 0.000 2.441 56 R HA 0.023 4.364 4.340 0.002 0.000 0.300 56 R C 0.247 176.554 176.300 0.012 0.000 1.284 56 R CA -0.018 56.040 56.100 -0.071 0.000 1.069 56 R CB -0.980 29.273 30.300 -0.079 0.000 1.087 56 R HN 0.184 nan 8.270 nan 0.000 0.519 57 F N 2.328 122.211 119.950 -0.111 0.000 2.293 57 F HA -0.096 4.432 4.527 0.002 0.000 0.300 57 F C 1.325 177.066 175.800 -0.100 0.000 1.086 57 F CA 1.679 59.617 58.000 -0.103 0.000 1.375 57 F CB 0.226 39.176 39.000 -0.084 0.000 1.045 57 F HN 0.677 nan 8.300 nan 0.000 0.516 58 D N -1.379 118.985 120.400 -0.060 0.000 2.349 58 D HA -0.100 4.541 4.640 0.002 0.000 0.224 58 D C 0.370 176.578 176.300 -0.153 0.000 1.029 58 D CA 0.332 54.252 54.000 -0.134 0.000 0.879 58 D CB -1.174 39.601 40.800 -0.042 0.000 0.906 58 D HN 0.424 nan 8.370 nan 0.000 0.528 59 N N 0.302 118.915 118.700 -0.145 0.000 2.679 59 N HA 0.126 4.867 4.740 0.002 0.000 0.302 59 N C -1.940 173.493 175.510 -0.127 0.000 1.941 59 N CA -1.317 51.661 53.050 -0.119 0.000 0.875 59 N CB 1.003 39.448 38.487 -0.069 0.000 1.278 59 N HN -0.081 nan 8.380 nan 0.000 0.490 60 P HA -0.060 nan 4.420 nan 0.000 0.226 60 P C 0.444 177.552 177.300 -0.322 0.000 1.153 60 P CA 0.953 63.874 63.100 -0.298 0.000 0.777 60 P CB 0.409 31.858 31.700 -0.419 0.000 0.794 61 E N 0.398 120.464 120.200 -0.224 0.000 2.160 61 E HA -0.144 4.208 4.350 0.002 0.000 0.195 61 E C 2.166 178.662 176.600 -0.172 0.000 0.991 61 E CA 0.887 57.167 56.400 -0.200 0.000 0.810 61 E CB -0.637 28.980 29.700 -0.139 0.000 0.742 61 E HN 0.261 nan 8.360 nan 0.000 0.466 62 R N -0.140 120.303 120.500 -0.094 0.000 2.170 62 R HA -0.168 4.173 4.340 0.002 0.000 0.242 62 R C 1.227 177.546 176.300 0.031 0.000 1.145 62 R CA 1.701 57.790 56.100 -0.018 0.000 0.984 62 R CB -0.190 30.133 30.300 0.038 0.000 0.869 62 R HN 0.514 nan 8.270 nan 0.000 0.455 63 Y N -1.955 118.252 120.300 -0.154 0.000 2.767 63 Y HA 0.472 5.023 4.550 0.002 0.000 0.254 63 Y C -0.648 175.115 175.900 -0.228 0.000 1.133 63 Y CA -0.885 57.114 58.100 -0.168 0.000 1.225 63 Y CB 0.408 38.809 38.460 -0.098 0.000 1.312 63 Y HN -0.327 nan 8.280 nan 0.000 0.560 64 K N 1.554 121.603 120.400 -0.584 0.000 2.324 64 K HA 0.345 4.666 4.320 0.002 0.000 0.253 64 K C -0.851 175.456 176.600 -0.489 0.000 0.932 64 K CA -0.893 55.066 56.287 -0.546 0.000 0.799 64 K CB 1.587 33.767 32.500 -0.533 0.000 1.154 64 K HN 0.195 nan 8.250 nan 0.000 0.425 65 H N 1.261 120.154 119.070 -0.295 0.000 2.546 65 H HA 0.164 4.722 4.556 0.002 0.000 0.365 65 H C 0.180 175.298 175.328 -0.351 0.000 1.220 65 H CA 0.081 55.828 56.048 -0.502 0.000 1.386 65 H CB 0.379 29.591 29.762 -0.916 0.000 1.510 65 H HN 0.571 nan 8.280 nan 0.000 0.591 66 F N -1.709 118.274 119.950 0.055 0.000 3.043 66 F HA -0.196 4.332 4.527 0.002 0.000 0.290 66 F C -0.448 175.323 175.800 -0.048 0.000 0.844 66 F CA 0.050 58.050 58.000 0.000 0.000 1.184 66 F CB -2.154 36.844 39.000 -0.004 0.000 1.246 66 F HN 0.117 nan 8.300 nan 0.000 0.536 67 V N -0.850 119.078 119.914 0.023 0.000 2.482 67 V HA 0.669 4.790 4.120 0.002 0.000 0.295 67 V C 0.557 176.624 176.094 -0.045 0.000 1.026 67 V CA -0.226 62.052 62.300 -0.036 0.000 0.856 67 V CB 1.365 33.118 31.823 -0.116 0.000 1.001 67 V HN 0.221 nan 8.190 nan 0.000 0.424 68 K N 3.269 123.652 120.400 -0.028 0.000 2.168 68 K HA 0.695 5.017 4.320 0.002 0.000 0.201 68 K C 0.981 177.556 176.600 -0.043 0.000 1.049 68 K CA 1.371 57.642 56.287 -0.026 0.000 0.974 68 K CB 0.139 32.634 32.500 -0.007 0.000 0.792 68 K HN 0.963 nan 8.250 nan 0.000 0.463 69 R N -1.303 119.166 120.500 -0.051 0.000 2.710 69 R HA 0.754 5.096 4.340 0.002 0.000 0.270 69 R C -1.120 175.133 176.300 -0.079 0.000 1.021 69 R CA -0.032 56.033 56.100 -0.058 0.000 0.889 69 R CB 0.599 30.875 30.300 -0.040 0.000 1.243 69 R HN 0.964 nan 8.270 nan 0.000 0.464 70 C N 1.786 121.034 119.300 -0.086 0.000 3.090 70 C HA 0.960 5.421 4.460 0.002 0.000 0.347 70 C C -1.421 173.516 174.990 -0.089 0.000 1.147 70 C CA -0.308 58.644 59.018 -0.110 0.000 1.305 70 C CB 1.239 28.880 27.740 -0.166 0.000 1.692 70 C HN 1.426 nan 8.230 nan 0.000 0.506 71 R N 4.686 125.137 120.500 -0.081 0.000 2.680 71 R HA 0.697 5.038 4.340 0.002 0.000 0.269 71 R C -1.952 174.323 176.300 -0.043 0.000 1.026 71 R CA -0.925 55.143 56.100 -0.054 0.000 0.889 71 R CB 0.931 31.211 30.300 -0.033 0.000 1.241 71 R HN 0.658 nan 8.270 nan 0.000 0.463 72 L N 3.396 124.610 121.223 -0.016 0.000 2.331 72 L HA 0.341 4.682 4.340 0.002 0.000 0.278 72 L C 1.374 178.256 176.870 0.021 0.000 1.106 72 L CA -0.445 54.406 54.840 0.019 0.000 0.824 72 L CB 1.263 43.349 42.059 0.044 0.000 1.142 72 L HN 0.751 nan 8.230 nan 0.000 0.443 73 I N -1.239 119.351 120.570 0.033 0.000 4.057 73 I HA 0.274 4.446 4.170 0.002 0.000 0.334 73 I C 0.536 176.675 176.117 0.037 0.000 1.308 73 I CA 0.125 61.443 61.300 0.029 0.000 1.125 73 I CB 0.838 38.855 38.000 0.028 0.000 1.034 73 I HN 0.471 nan 8.210 nan 0.000 0.401 74 S N 0.360 116.090 115.700 0.051 0.000 2.548 74 S HA 0.659 5.131 4.470 0.002 0.000 0.278 74 S C -0.256 174.376 174.600 0.054 0.000 1.150 74 S CA 0.274 58.502 58.200 0.047 0.000 0.907 74 S CB 1.121 64.350 63.200 0.048 0.000 1.108 74 S HN 1.106 nan 8.310 nan 0.000 0.459 75 G N 3.308 112.130 108.800 0.037 0.000 2.760 75 G HA2 -0.111 3.850 3.960 0.002 0.000 0.246 75 G HA3 -0.111 3.850 3.960 0.002 0.000 0.246 75 G C -0.365 174.555 174.900 0.033 0.000 1.359 75 G CA 0.233 45.352 45.100 0.031 0.000 0.861 75 G HN 0.689 nan 8.290 nan 0.000 0.541 76 D N 0.340 120.755 120.400 0.025 0.000 2.500 76 D HA 0.385 5.026 4.640 0.002 0.000 0.217 76 D C 1.609 177.928 176.300 0.031 0.000 1.159 76 D CA 1.316 55.331 54.000 0.024 0.000 0.828 76 D CB 0.500 41.307 40.800 0.012 0.000 1.039 76 D HN 1.747 nan 8.370 nan 0.000 0.512 77 G N 1.142 109.965 108.800 0.040 0.000 2.318 77 G HA2 -0.155 3.806 3.960 0.002 0.000 0.172 77 G HA3 -0.155 3.806 3.960 0.002 0.000 0.172 77 G C 0.028 174.917 174.900 -0.019 0.000 1.002 77 G CA -0.418 44.713 45.100 0.051 0.000 0.697 77 G HN 0.115 nan 8.290 nan 0.000 0.483 78 D N 0.013 120.386 120.400 -0.046 0.000 2.549 78 D HA 0.537 5.178 4.640 0.002 0.000 0.270 78 D C 1.003 177.225 176.300 -0.130 0.000 1.181 78 D CA -0.483 53.468 54.000 -0.081 0.000 1.070 78 D CB 1.092 41.863 40.800 -0.048 0.000 1.154 78 D HN 0.087 nan 8.370 nan 0.000 0.602 79 V N 0.362 120.202 119.914 -0.124 0.000 2.681 79 V HA 0.284 4.405 4.120 0.002 0.000 0.306 79 V C 1.603 177.647 176.094 -0.083 0.000 1.077 79 V CA 1.786 64.012 62.300 -0.123 0.000 1.224 79 V CB 0.250 32.025 31.823 -0.081 0.000 0.879 79 V HN 0.951 nan 8.190 nan 0.000 0.494 80 G N 3.592 112.342 108.800 -0.083 0.000 2.232 80 G HA2 -0.230 3.731 3.960 0.002 0.000 0.226 80 G HA3 -0.230 3.731 3.960 0.002 0.000 0.226 80 G C 0.410 175.297 174.900 -0.022 0.000 0.996 80 G CA 0.084 45.165 45.100 -0.032 0.000 0.626 80 G HN 0.772 nan 8.290 nan 0.000 0.509 81 S N -0.040 115.622 115.700 -0.064 0.000 2.572 81 S HA 0.491 4.962 4.470 0.002 0.000 0.279 81 S C 0.333 175.008 174.600 0.124 0.000 1.341 81 S CA 0.194 58.406 58.200 0.019 0.000 1.043 81 S CB 1.909 65.132 63.200 0.037 0.000 0.887 81 S HN 0.851 nan 8.310 nan 0.000 0.516 82 V N 4.304 124.324 119.914 0.177 0.000 2.487 82 V HA 0.506 4.627 4.120 0.002 0.000 0.298 82 V C 0.103 176.312 176.094 0.193 0.000 1.028 82 V CA -0.911 61.519 62.300 0.216 0.000 0.860 82 V CB 1.477 33.377 31.823 0.128 0.000 0.991 82 V HN 0.901 nan 8.190 nan 0.000 0.427 83 R N 2.755 123.357 120.500 0.170 0.000 2.589 83 R HA 0.725 5.066 4.340 0.002 0.000 0.293 83 R C -0.783 175.491 176.300 -0.043 0.000 0.963 83 R CA -0.749 55.336 56.100 -0.025 0.000 0.905 83 R CB 2.229 32.345 30.300 -0.308 0.000 1.144 83 R HN 0.627 nan 8.270 nan 0.000 0.459 84 E N 2.322 122.491 120.200 -0.051 0.000 2.134 84 E HA 0.230 4.581 4.350 0.002 0.000 0.278 84 E C -0.641 175.911 176.600 -0.080 0.000 0.959 84 E CA -0.905 55.469 56.400 -0.043 0.000 0.783 84 E CB 2.115 31.804 29.700 -0.018 0.000 1.095 84 E HN 0.514 nan 8.360 nan 0.000 0.399 85 V N 0.855 120.719 119.914 -0.084 0.000 2.555 85 V HA 0.549 4.670 4.120 0.002 0.000 0.302 85 V C -0.190 175.870 176.094 -0.057 0.000 1.038 85 V CA -0.601 61.638 62.300 -0.101 0.000 0.887 85 V CB 1.879 33.611 31.823 -0.152 0.000 0.991 85 V HN 0.487 nan 8.190 nan 0.000 0.434 86 T N 4.871 119.396 114.554 -0.049 0.000 2.738 86 T HA 0.532 4.884 4.350 0.002 0.000 0.298 86 T C -0.065 174.629 174.700 -0.010 0.000 0.962 86 T CA -0.192 61.895 62.100 -0.021 0.000 0.972 86 T CB 0.950 69.808 68.868 -0.017 0.000 0.928 86 T HN 0.700 nan 8.240 nan 0.000 0.474 87 V N 5.788 125.707 119.914 0.008 0.000 2.509 87 V HA 0.480 4.601 4.120 0.002 0.000 0.284 87 V C 0.420 176.547 176.094 0.056 0.000 1.047 87 V CA -0.888 61.431 62.300 0.032 0.000 0.952 87 V CB 0.922 32.762 31.823 0.029 0.000 0.988 87 V HN 0.816 nan 8.190 nan 0.000 0.469 88 I N 2.743 123.370 120.570 0.095 0.000 2.441 88 I HA 0.913 5.085 4.170 0.002 0.000 0.295 88 I C 0.165 176.337 176.117 0.091 0.000 0.994 88 I CA 0.009 61.368 61.300 0.098 0.000 1.144 88 I CB 1.893 39.963 38.000 0.116 0.000 1.314 88 I HN 0.689 nan 8.210 nan 0.000 0.445 89 S N 2.871 118.594 115.700 0.038 0.000 3.359 89 S HA 0.585 5.056 4.470 0.002 0.000 0.323 89 S C 0.980 175.576 174.600 -0.007 0.000 1.143 89 S CA -0.126 58.060 58.200 -0.023 0.000 0.989 89 S CB 0.640 63.818 63.200 -0.036 0.000 1.375 89 S HN 0.817 nan 8.310 nan 0.000 0.728 90 G N 0.012 108.792 108.800 -0.033 0.000 2.534 90 G HA2 0.223 4.184 3.960 0.002 0.000 0.217 90 G HA3 0.223 4.184 3.960 0.002 0.000 0.217 90 G C 0.439 175.324 174.900 -0.026 0.000 1.128 90 G CA 0.285 45.370 45.100 -0.026 0.000 0.784 90 G HN 0.473 nan 8.290 nan 0.000 0.542 91 L N 0.785 121.989 121.223 -0.031 0.000 2.454 91 L HA 0.346 4.687 4.340 0.002 0.000 0.256 91 L C -1.637 175.227 176.870 -0.011 0.000 1.136 91 L CA -2.139 52.683 54.840 -0.030 0.000 0.804 91 L CB 0.873 42.902 42.059 -0.050 0.000 1.181 91 L HN -0.077 nan 8.230 nan 0.000 0.469 92 P HA 0.044 nan 4.420 nan 0.000 0.268 92 P C -0.773 176.531 177.300 0.007 0.000 1.208 92 P CA -0.386 62.714 63.100 -0.001 0.000 0.777 92 P CB 0.365 32.062 31.700 -0.005 0.000 0.875 93 A N 2.447 125.274 122.820 0.013 0.000 2.587 93 A HA 0.370 4.692 4.320 0.002 0.000 0.233 93 A C 0.717 178.311 177.584 0.018 0.000 1.049 93 A CA 0.732 52.780 52.037 0.019 0.000 0.754 93 A CB -0.714 18.295 19.000 0.015 0.000 0.977 93 A HN 0.680 nan 8.150 nan 0.000 0.509 94 S N 0.457 116.173 115.700 0.026 0.000 2.685 94 S HA 0.799 5.271 4.470 0.002 0.000 0.282 94 S C -0.530 174.086 174.600 0.028 0.000 1.159 94 S CA -0.565 57.652 58.200 0.029 0.000 0.833 94 S CB 1.551 64.777 63.200 0.043 0.000 1.151 94 S HN 0.796 nan 8.310 nan 0.000 0.485 95 T N 1.686 116.257 114.554 0.028 0.000 2.797 95 T HA 0.687 5.038 4.350 0.002 0.000 0.279 95 T C -0.606 174.112 174.700 0.029 0.000 0.991 95 T CA -0.468 61.644 62.100 0.019 0.000 0.979 95 T CB 1.424 70.301 68.868 0.015 0.000 0.943 95 T HN 0.675 nan 8.240 nan 0.000 0.444 96 S N 2.347 118.055 115.700 0.013 0.000 2.478 96 S HA 0.602 5.073 4.470 0.002 0.000 0.312 96 S C -0.031 174.582 174.600 0.021 0.000 1.094 96 S CA -0.711 57.504 58.200 0.024 0.000 1.081 96 S CB 0.704 63.903 63.200 -0.002 0.000 1.007 96 S HN 0.837 nan 8.310 nan 0.000 0.475 97 T N 2.713 117.299 114.554 0.054 0.000 2.795 97 T HA 0.621 4.973 4.350 0.002 0.000 0.282 97 T C -0.723 174.047 174.700 0.116 0.000 0.980 97 T CA -0.547 61.591 62.100 0.063 0.000 1.012 97 T CB 0.833 69.740 68.868 0.065 0.000 0.936 97 T HN 0.676 nan 8.240 nan 0.000 0.457 98 E N 2.385 122.663 120.200 0.130 0.000 2.272 98 E HA 0.445 4.797 4.350 0.002 0.000 0.269 98 E C -0.830 175.993 176.600 0.371 0.000 0.877 98 E CA -0.934 55.616 56.400 0.250 0.000 0.755 98 E CB 2.644 32.422 29.700 0.130 0.000 1.192 98 E HN 0.603 nan 8.360 nan 0.000 0.422 99 R N 2.552 123.305 120.500 0.422 0.000 2.494 99 R HA 0.326 4.668 4.340 0.002 0.000 0.305 99 R C -1.169 175.270 176.300 0.231 0.000 0.959 99 R CA -0.954 55.329 56.100 0.305 0.000 0.864 99 R CB 0.917 31.328 30.300 0.185 0.000 1.159 99 R HN 0.361 nan 8.270 nan 0.000 0.446 100 L N 4.492 125.594 121.223 -0.201 0.000 2.433 100 L HA 0.139 4.480 4.340 0.002 0.000 0.275 100 L C 0.478 177.290 176.870 -0.098 0.000 1.128 100 L CA 0.807 55.382 54.840 -0.442 0.000 0.875 100 L CB 0.880 42.299 42.059 -1.067 0.000 1.171 100 L HN 0.770 nan 8.230 nan 0.000 0.463 101 E N 4.791 125.027 120.200 0.060 0.000 2.201 101 E HA 0.112 4.464 4.350 0.002 0.000 0.193 101 E C -0.521 176.198 176.600 0.198 0.000 0.957 101 E CA 0.571 57.044 56.400 0.121 0.000 0.858 101 E CB 0.557 30.345 29.700 0.146 0.000 0.816 101 E HN 0.515 nan 8.360 nan 0.000 0.475 102 F N 0.059 120.022 119.950 0.021 0.000 2.635 102 F HA 0.388 4.916 4.527 0.002 0.000 0.314 102 F C -1.803 174.031 175.800 0.057 0.000 1.119 102 F CA -0.821 57.200 58.000 0.035 0.000 1.000 102 F CB 1.441 40.470 39.000 0.049 0.000 1.278 102 F HN -0.372 nan 8.300 nan 0.000 0.446 103 V N 4.880 124.388 119.914 -0.676 0.000 2.638 103 V HA 0.380 4.502 4.120 0.002 0.000 0.306 103 V C -1.590 174.061 176.094 -0.738 0.000 1.052 103 V CA -0.562 61.482 62.300 -0.426 0.000 0.885 103 V CB 1.899 33.642 31.823 -0.134 0.000 0.999 103 V HN 0.705 nan 8.190 nan 0.000 0.424 104 D N 3.450 123.594 120.400 -0.426 0.000 2.446 104 D HA 0.254 4.895 4.640 0.002 0.000 0.251 104 D C 0.530 176.721 176.300 -0.182 0.000 1.137 104 D CA -0.199 53.641 54.000 -0.266 0.000 0.890 104 D CB 1.549 42.311 40.800 -0.064 0.000 1.071 104 D HN 0.558 nan 8.370 nan 0.000 0.528 105 D N 1.894 122.237 120.400 -0.096 0.000 2.219 105 D HA -0.130 4.512 4.640 0.002 0.000 0.205 105 D C 0.727 176.848 176.300 -0.298 0.000 0.970 105 D CA 0.779 54.722 54.000 -0.095 0.000 0.851 105 D CB 0.706 41.554 40.800 0.080 0.000 0.943 105 D HN 0.507 nan 8.370 nan 0.000 0.488 106 D N -0.320 119.947 120.400 -0.222 0.000 2.137 106 D HA -0.076 4.566 4.640 0.002 0.000 0.202 106 D C 1.708 177.751 176.300 -0.429 0.000 0.970 106 D CA 0.806 54.630 54.000 -0.293 0.000 0.837 106 D CB -0.205 40.450 40.800 -0.242 0.000 0.981 106 D HN 0.421 nan 8.370 nan 0.000 0.475 107 H N 0.425 119.333 119.070 -0.271 0.000 2.539 107 H HA 0.209 4.766 4.556 0.002 0.000 0.267 107 H C 0.118 175.155 175.328 -0.485 0.000 0.982 107 H CA 0.138 56.019 56.048 -0.280 0.000 1.146 107 H CB 0.497 30.172 29.762 -0.144 0.000 1.382 107 H HN 0.068 nan 8.280 nan 0.000 0.577 108 R N 0.293 120.352 120.500 -0.735 0.000 3.205 108 R HA -0.118 4.224 4.340 0.002 0.000 0.249 108 R C -1.120 174.710 176.300 -0.783 0.000 0.937 108 R CA 0.082 55.303 56.100 -1.465 0.000 0.641 108 R CB -1.955 27.662 30.300 -1.138 0.000 1.114 108 R HN -0.042 nan 8.270 nan 0.000 0.451 109 V N 1.844 121.496 119.914 -0.438 0.000 2.588 109 V HA 0.588 4.709 4.120 0.002 0.000 0.304 109 V C 0.003 176.289 176.094 0.319 0.000 1.042 109 V CA -0.784 61.485 62.300 -0.052 0.000 0.877 109 V CB 2.117 33.731 31.823 -0.348 0.000 0.996 109 V HN 0.321 nan 8.190 nan 0.000 0.425 110 L N 3.864 125.344 121.223 0.429 0.000 2.386 110 L HA 0.797 5.139 4.340 0.002 0.000 0.271 110 L C -0.441 176.657 176.870 0.382 0.000 0.993 110 L CA 0.193 55.282 54.840 0.415 0.000 0.819 110 L CB 2.293 44.575 42.059 0.371 0.000 1.294 110 L HN 0.692 nan 8.230 nan 0.000 0.414 111 S N 4.374 120.301 115.700 0.379 0.000 2.521 111 S HA 0.761 5.232 4.470 0.002 0.000 0.295 111 S C -1.004 173.802 174.600 0.343 0.000 1.098 111 S CA -0.483 57.898 58.200 0.302 0.000 0.999 111 S CB 1.475 64.815 63.200 0.233 0.000 1.034 111 S HN 0.533 nan 8.310 nan 0.000 0.483 112 F N 0.846 120.914 119.950 0.198 0.000 2.664 112 F HA 0.882 5.410 4.527 0.002 0.000 0.317 112 F C -0.902 175.013 175.800 0.191 0.000 1.108 112 F CA -1.322 56.803 58.000 0.209 0.000 0.957 112 F CB 1.384 40.601 39.000 0.361 0.000 1.365 112 F HN 0.590 nan 8.300 nan 0.000 0.475 113 R N 1.203 121.899 120.500 0.326 0.000 2.698 113 R HA 0.728 5.070 4.340 0.002 0.000 0.275 113 R C -2.121 174.406 176.300 0.379 0.000 1.001 113 R CA -1.076 55.131 56.100 0.177 0.000 0.896 113 R CB 1.674 32.035 30.300 0.102 0.000 1.218 113 R HN 0.616 nan 8.270 nan 0.000 0.462 114 V N 2.943 123.056 119.914 0.332 0.000 2.655 114 V HA 0.000 4.122 4.120 0.002 0.000 0.300 114 V C 0.987 177.199 176.094 0.196 0.000 1.044 114 V CA 0.031 62.504 62.300 0.288 0.000 1.095 114 V CB 1.373 33.352 31.823 0.259 0.000 0.952 114 V HN 0.733 nan 8.190 nan 0.000 0.485 115 V N 3.789 123.804 119.914 0.170 0.000 2.602 115 V HA 0.270 4.391 4.120 0.002 0.000 0.235 115 V C 1.397 177.554 176.094 0.104 0.000 1.087 115 V CA 1.071 63.447 62.300 0.127 0.000 1.117 115 V CB -0.167 31.727 31.823 0.119 0.000 0.820 115 V HN 0.928 nan 8.190 nan 0.000 0.490 116 G N 0.178 109.037 108.800 0.097 0.000 2.351 116 G HA2 0.441 4.403 3.960 0.002 0.000 0.287 116 G HA3 0.441 4.403 3.960 0.002 0.000 0.287 116 G C 0.869 175.822 174.900 0.087 0.000 1.159 116 G CA 0.461 45.609 45.100 0.080 0.000 0.929 116 G HN 0.406 nan 8.290 nan 0.000 0.435 117 G N 1.632 110.482 108.800 0.083 0.000 2.942 117 G HA2 0.210 4.172 3.960 0.002 0.000 0.199 117 G HA3 0.210 4.172 3.960 0.002 0.000 0.199 117 G C 1.341 176.299 174.900 0.097 0.000 1.440 117 G CA 3.044 48.199 45.100 0.092 0.000 0.815 117 G HN 1.757 nan 8.290 nan 0.000 0.675 118 E N -1.486 118.758 120.200 0.073 0.000 4.234 118 E HA -0.385 3.966 4.350 0.002 0.000 0.187 118 E C 1.118 177.758 176.600 0.068 0.000 1.237 118 E CA 1.883 58.321 56.400 0.063 0.000 2.362 118 E CB -2.098 27.643 29.700 0.067 0.000 1.813 118 E HN 0.992 nan 8.360 nan 0.000 0.402 119 H N 1.854 120.935 119.070 0.018 0.000 2.757 119 H HA 0.367 4.924 4.556 0.002 0.000 0.370 119 H C 1.862 177.199 175.328 0.014 0.000 1.172 119 H CA 0.751 56.805 56.048 0.010 0.000 1.426 119 H CB 0.905 30.674 29.762 0.010 0.000 1.438 119 H HN 0.583 nan 8.280 nan 0.000 0.612 120 R N 1.891 122.178 120.500 -0.356 0.000 2.091 120 R HA -0.104 4.237 4.340 0.002 0.000 0.238 120 R C 0.107 176.474 176.300 0.112 0.000 1.136 120 R CA 0.936 56.959 56.100 -0.127 0.000 0.959 120 R CB 0.028 30.181 30.300 -0.244 0.000 0.856 120 R HN 0.251 nan 8.270 nan 0.000 0.437 121 L N 2.815 124.266 121.223 0.381 0.000 2.302 121 L HA 0.229 4.570 4.340 0.002 0.000 0.285 121 L C -0.397 176.614 176.870 0.234 0.000 1.090 121 L CA 0.537 55.549 54.840 0.286 0.000 0.866 121 L CB 0.966 43.200 42.059 0.291 0.000 1.244 121 L HN 0.027 nan 8.230 nan 0.000 0.435 122 K N 2.880 123.385 120.400 0.175 0.000 2.095 122 K HA 0.391 4.713 4.320 0.002 0.000 0.252 122 K C 0.370 177.063 176.600 0.155 0.000 0.977 122 K CA -0.778 55.600 56.287 0.152 0.000 0.900 122 K CB 0.750 33.316 32.500 0.111 0.000 1.060 122 K HN 0.379 nan 8.250 nan 0.000 0.449 123 N N 0.760 119.549 118.700 0.148 0.000 2.741 123 N HA -0.244 4.497 4.740 0.002 0.000 0.250 123 N C -0.976 174.621 175.510 0.144 0.000 1.115 123 N CA 0.712 53.839 53.050 0.129 0.000 0.724 123 N CB -1.612 36.930 38.487 0.091 0.000 1.090 123 N HN 0.594 nan 8.380 nan 0.000 0.558 124 Y N 2.174 122.509 120.300 0.059 0.000 2.620 124 Y HA 0.112 4.663 4.550 0.002 0.000 0.330 124 Y C 0.856 176.743 175.900 -0.021 0.000 1.186 124 Y CA 0.476 58.596 58.100 0.033 0.000 1.467 124 Y CB 0.527 38.995 38.460 0.013 0.000 1.262 124 Y HN 0.079 nan 8.280 nan 0.000 0.550 125 K N 3.561 123.637 120.400 -0.539 0.000 2.508 125 K HA 0.748 5.069 4.320 0.002 0.000 0.260 125 K C -1.504 174.666 176.600 -0.718 0.000 0.949 125 K CA -0.997 54.977 56.287 -0.521 0.000 0.834 125 K CB 1.997 34.361 32.500 -0.227 0.000 1.365 125 K HN 0.587 nan 8.250 nan 0.000 0.437 126 S N -0.168 115.163 115.700 -0.614 0.000 2.550 126 S HA 0.573 5.045 4.470 0.002 0.000 0.270 126 S C -1.145 173.394 174.600 -0.103 0.000 1.145 126 S CA -0.716 57.289 58.200 -0.326 0.000 0.852 126 S CB 1.765 64.838 63.200 -0.212 0.000 1.119 126 S HN 0.362 nan 8.310 nan 0.000 0.465 127 V N 2.017 121.971 119.914 0.067 0.000 2.495 127 V HA 0.715 4.836 4.120 0.002 0.000 0.298 127 V C -0.319 175.965 176.094 0.317 0.000 1.031 127 V CA -0.427 61.967 62.300 0.158 0.000 0.871 127 V CB 1.814 33.671 31.823 0.057 0.000 0.988 127 V HN 1.045 nan 8.190 nan 0.000 0.432 128 T N 3.159 117.911 114.554 0.330 0.000 2.824 128 T HA 0.612 4.963 4.350 0.002 0.000 0.282 128 T C -0.239 174.659 174.700 0.330 0.000 0.993 128 T CA -0.546 61.775 62.100 0.368 0.000 0.967 128 T CB 1.574 70.652 68.868 0.350 0.000 0.960 128 T HN 0.884 nan 8.240 nan 0.000 0.441 129 S N 1.496 117.399 115.700 0.339 0.000 2.536 129 S HA 0.824 5.296 4.470 0.002 0.000 0.298 129 S C -0.855 173.846 174.600 0.169 0.000 1.083 129 S CA -0.757 57.571 58.200 0.213 0.000 0.995 129 S CB 1.500 64.867 63.200 0.279 0.000 1.058 129 S HN 0.436 nan 8.310 nan 0.000 0.488 130 V N 3.220 123.180 119.914 0.078 0.000 2.444 130 V HA 0.561 4.683 4.120 0.002 0.000 0.294 130 V C -0.852 175.233 176.094 -0.014 0.000 1.022 130 V CA -0.710 61.632 62.300 0.070 0.000 0.850 130 V CB 1.274 33.173 31.823 0.127 0.000 0.992 130 V HN 0.975 nan 8.190 nan 0.000 0.426 131 N N 3.548 122.260 118.700 0.020 0.000 2.295 131 N HA 0.413 5.154 4.740 0.002 0.000 0.293 131 N C -0.974 174.451 175.510 -0.141 0.000 1.040 131 N CA -0.637 52.364 53.050 -0.082 0.000 0.840 131 N CB 3.238 41.710 38.487 -0.025 0.000 1.468 131 N HN 0.758 nan 8.380 nan 0.000 0.478 132 E N 1.615 121.616 120.200 -0.332 0.000 2.214 132 E HA 0.536 4.887 4.350 0.002 0.000 0.274 132 E C -1.341 174.857 176.600 -0.672 0.000 0.977 132 E CA -0.418 55.790 56.400 -0.320 0.000 0.827 132 E CB 1.074 30.647 29.700 -0.211 0.000 1.130 132 E HN 0.324 nan 8.360 nan 0.000 0.394 133 F N 2.311 121.985 119.950 -0.461 0.000 2.576 133 F HA 0.355 4.883 4.527 0.002 0.000 0.313 133 F C -0.739 174.790 175.800 -0.451 0.000 1.078 133 F CA -1.071 56.616 58.000 -0.523 0.000 0.921 133 F CB 1.428 39.917 39.000 -0.852 0.000 1.232 133 F HN 0.306 nan 8.300 nan 0.000 0.459 134 L N 3.197 124.394 121.223 -0.043 0.000 2.264 134 L HA 0.599 4.941 4.340 0.002 0.000 0.287 134 L C -0.072 176.870 176.870 0.120 0.000 1.039 134 L CA 0.121 54.973 54.840 0.021 0.000 0.829 134 L CB -0.029 42.039 42.059 0.015 0.000 1.211 134 L HN 0.765 nan 8.230 nan 0.000 0.427 141 V N -0.555 119.445 119.914 0.144 0.000 2.837 141 V HA 0.800 4.922 4.120 0.002 0.000 0.310 141 V C -0.691 175.548 176.094 0.243 0.000 1.059 141 V CA -0.126 62.247 62.300 0.122 0.000 1.004 141 V CB 0.638 32.486 31.823 0.041 0.000 1.045 141 V HN 0.838 nan 8.190 nan 0.000 0.465 142 Y N -0.381 119.986 120.300 0.112 0.000 2.728 142 Y HA 0.892 5.443 4.550 0.002 0.000 0.330 142 Y C -0.553 175.406 175.900 0.099 0.000 1.234 142 Y CA -0.942 57.192 58.100 0.058 0.000 1.070 142 Y CB 1.307 39.726 38.460 -0.068 0.000 1.300 142 Y HN 0.643 nan 8.280 nan 0.000 0.467 143 T N 1.380 116.080 114.554 0.243 0.000 2.893 143 T HA 0.612 4.963 4.350 0.002 0.000 0.293 143 T C -1.639 173.226 174.700 0.275 0.000 1.027 143 T CA -0.683 61.526 62.100 0.183 0.000 0.988 143 T CB 1.867 70.800 68.868 0.110 0.000 1.043 143 T HN 0.596 nan 8.240 nan 0.000 0.461 144 V N 3.289 123.384 119.914 0.301 0.000 2.378 144 V HA 0.452 4.574 4.120 0.002 0.000 0.288 144 V C -0.244 175.955 176.094 0.175 0.000 1.016 144 V CA -0.688 61.756 62.300 0.240 0.000 0.840 144 V CB 1.647 33.642 31.823 0.285 0.000 0.994 144 V HN 0.712 nan 8.190 nan 0.000 0.431 145 V N 6.864 126.852 119.914 0.123 0.000 2.439 145 V HA 0.494 4.615 4.120 0.002 0.000 0.282 145 V C -0.144 176.000 176.094 0.083 0.000 1.039 145 V CA -0.463 61.905 62.300 0.113 0.000 0.913 145 V CB 1.617 33.502 31.823 0.103 0.000 0.983 145 V HN 0.623 nan 8.190 nan 0.000 0.460 146 L N 4.592 125.856 121.223 0.068 0.000 2.325 146 L HA 0.634 4.975 4.340 0.002 0.000 0.281 146 L C -0.240 176.620 176.870 -0.017 0.000 1.004 146 L CA -0.276 54.526 54.840 -0.063 0.000 0.823 146 L CB 1.845 43.742 42.059 -0.269 0.000 1.236 146 L HN 0.666 nan 8.230 nan 0.000 0.415 147 E N 2.541 122.752 120.200 0.018 0.000 2.191 147 E HA 0.486 4.837 4.350 0.002 0.000 0.263 147 E C -1.101 175.561 176.600 0.103 0.000 0.881 147 E CA -0.481 56.003 56.400 0.140 0.000 0.757 147 E CB 1.677 31.512 29.700 0.225 0.000 1.147 147 E HN 0.613 nan 8.360 nan 0.000 0.414 148 S N 3.437 119.233 115.700 0.158 0.000 2.503 148 S HA 0.625 5.096 4.470 0.002 0.000 0.301 148 S C -0.831 173.812 174.600 0.071 0.000 1.087 148 S CA -0.778 57.465 58.200 0.071 0.000 1.042 148 S CB 0.673 63.943 63.200 0.118 0.000 1.043 148 S HN 0.535 nan 8.310 nan 0.000 0.489 149 Y N -0.978 119.277 120.300 -0.075 0.000 2.605 149 Y HA 0.874 5.426 4.550 0.002 0.000 0.343 149 Y C -0.785 174.992 175.900 -0.204 0.000 1.036 149 Y CA -1.031 56.923 58.100 -0.244 0.000 1.065 149 Y CB 1.318 39.603 38.460 -0.292 0.000 1.288 149 Y HN 0.583 nan 8.280 nan 0.000 0.481 150 T N 2.574 117.070 114.554 -0.097 0.000 2.861 150 T HA 0.648 5.000 4.350 0.002 0.000 0.287 150 T C -1.636 173.092 174.700 0.046 0.000 1.003 150 T CA -0.707 61.381 62.100 -0.020 0.000 0.977 150 T CB 1.633 70.474 68.868 -0.047 0.000 0.996 150 T HN 0.792 nan 8.240 nan 0.000 0.448 151 V N 1.952 121.971 119.914 0.174 0.000 3.048 151 V HA 0.399 4.520 4.120 0.002 0.000 0.303 151 V C -1.589 174.605 176.094 0.167 0.000 1.214 151 V CA -0.958 61.466 62.300 0.206 0.000 0.984 151 V CB 2.487 34.512 31.823 0.337 0.000 1.054 151 V HN 0.878 nan 8.190 nan 0.000 0.430 152 D N 4.270 124.757 120.400 0.145 0.000 2.351 152 D HA 0.365 5.006 4.640 0.002 0.000 0.251 152 D C 0.177 176.547 176.300 0.117 0.000 1.137 152 D CA 0.406 54.474 54.000 0.113 0.000 0.879 152 D CB 1.145 42.002 40.800 0.095 0.000 1.181 152 D HN 0.461 nan 8.370 nan 0.000 0.448 153 I N 4.200 124.828 120.570 0.097 0.000 2.505 153 I HA 0.076 4.248 4.170 0.002 0.000 0.287 153 I C -1.837 174.319 176.117 0.065 0.000 1.104 153 I CA -1.528 59.824 61.300 0.086 0.000 1.387 153 I CB 0.224 38.267 38.000 0.072 0.000 1.404 153 I HN 0.045 nan 8.210 nan 0.000 0.528 154 P HA 0.012 nan 4.420 nan 0.000 0.268 154 P C -0.334 176.979 177.300 0.022 0.000 1.205 154 P CA -0.282 62.840 63.100 0.036 0.000 0.771 154 P CB 0.401 32.113 31.700 0.020 0.000 0.858 155 E N 1.585 121.794 120.200 0.015 0.000 2.558 155 E HA 0.125 4.476 4.350 0.002 0.000 0.255 155 E C 1.533 178.133 176.600 -0.001 0.000 0.968 155 E CA 1.586 57.991 56.400 0.008 0.000 0.939 155 E CB -0.151 29.551 29.700 0.005 0.000 0.921 155 E HN 0.784 nan 8.360 nan 0.000 0.477 156 G N 3.705 112.506 108.800 0.000 0.000 2.234 156 G HA2 -0.268 3.693 3.960 0.002 0.000 0.235 156 G HA3 -0.268 3.693 3.960 0.002 0.000 0.235 156 G C 0.467 175.363 174.900 -0.006 0.000 0.997 156 G CA 0.063 45.160 45.100 -0.006 0.000 0.623 156 G HN 0.495 nan 8.290 nan 0.000 0.514 157 N N 1.208 119.908 118.700 0.000 0.000 2.493 157 N HA 0.608 5.350 4.740 0.002 0.000 0.275 157 N C 0.625 176.146 175.510 0.018 0.000 1.186 157 N CA 0.575 53.628 53.050 0.005 0.000 0.978 157 N CB 1.187 39.682 38.487 0.013 0.000 1.184 157 N HN 0.534 nan 8.380 nan 0.000 0.487 158 T N -2.900 111.667 114.554 0.023 0.000 2.927 158 T HA 0.248 4.600 4.350 0.002 0.000 0.281 158 T C 0.999 175.727 174.700 0.047 0.000 0.998 158 T CA -0.631 61.487 62.100 0.030 0.000 1.019 158 T CB 1.346 70.230 68.868 0.026 0.000 1.061 158 T HN 0.554 nan 8.240 nan 0.000 0.518 159 E N 0.070 120.298 120.200 0.047 0.000 2.077 159 E HA -0.206 4.146 4.350 0.002 0.000 0.193 159 E C 1.908 178.548 176.600 0.067 0.000 0.989 159 E CA 1.322 57.758 56.400 0.059 0.000 0.800 159 E CB -0.026 29.702 29.700 0.047 0.000 0.746 159 E HN 0.867 nan 8.360 nan 0.000 0.452 160 E N 0.142 120.374 120.200 0.053 0.000 2.051 160 E HA -0.221 4.131 4.350 0.002 0.000 0.192 160 E C 1.476 178.118 176.600 0.071 0.000 0.991 160 E CA 1.599 58.032 56.400 0.054 0.000 0.799 160 E CB 0.023 29.746 29.700 0.039 0.000 0.748 160 E HN 0.248 nan 8.360 nan 0.000 0.449 161 D N -0.173 120.267 120.400 0.065 0.000 2.144 161 D HA -0.099 4.542 4.640 0.002 0.000 0.200 161 D C 1.951 178.323 176.300 0.119 0.000 0.978 161 D CA 1.414 55.459 54.000 0.075 0.000 0.833 161 D CB -0.520 40.304 40.800 0.040 0.000 0.961 161 D HN 0.183 nan 8.370 nan 0.000 0.470 162 T N 0.817 115.442 114.554 0.119 0.000 2.674 162 T HA -0.175 4.176 4.350 0.002 0.000 0.265 162 T C 1.847 176.684 174.700 0.229 0.000 1.039 162 T CA 1.357 63.562 62.100 0.174 0.000 1.150 162 T CB -0.085 68.874 68.868 0.151 0.000 0.864 162 T HN 0.159 nan 8.240 nan 0.000 0.427 163 K N 0.552 121.068 120.400 0.194 0.000 2.057 163 K HA -0.043 4.278 4.320 0.002 0.000 0.207 163 K C 2.450 179.163 176.600 0.189 0.000 1.049 163 K CA 1.227 57.647 56.287 0.220 0.000 0.931 163 K CB -0.267 32.322 32.500 0.149 0.000 0.714 163 K HN 0.281 nan 8.250 nan 0.000 0.440 164 M N 0.058 119.750 119.600 0.154 0.000 2.080 164 M HA -0.198 4.283 4.480 0.002 0.000 0.260 164 M C 1.965 178.360 176.300 0.158 0.000 1.068 164 M CA 1.709 57.089 55.300 0.134 0.000 1.109 164 M CB -0.227 32.442 32.600 0.115 0.000 1.342 164 M HN 0.234 nan 8.290 nan 0.000 0.405 165 F N 0.197 120.170 119.950 0.039 0.000 2.075 165 F HA -0.190 4.338 4.527 0.002 0.000 0.297 165 F C 1.890 177.689 175.800 -0.002 0.000 1.113 165 F CA 1.831 59.839 58.000 0.013 0.000 1.218 165 F CB -0.746 38.255 39.000 0.001 0.000 0.984 165 F HN -0.096 nan 8.300 nan 0.000 0.472 166 V N 0.598 120.439 119.914 -0.121 0.000 2.343 166 V HA -0.287 3.835 4.120 0.002 0.000 0.247 166 V C 2.139 178.084 176.094 -0.247 0.000 1.051 166 V CA 2.108 64.199 62.300 -0.348 0.000 1.036 166 V CB -0.850 30.758 31.823 -0.358 0.000 0.654 166 V HN 0.255 nan 8.190 nan 0.000 0.451 167 D N 0.334 120.741 120.400 0.012 0.000 2.126 167 D HA -0.179 4.462 4.640 0.002 0.000 0.190 167 D C 2.308 178.612 176.300 0.006 0.000 1.001 167 D CA 2.165 56.224 54.000 0.098 0.000 0.841 167 D CB -0.553 40.324 40.800 0.128 0.000 0.949 167 D HN 0.425 nan 8.370 nan 0.000 0.446 168 T N 0.225 114.753 114.554 -0.043 0.000 2.652 168 T HA -0.113 4.238 4.350 0.002 0.000 0.267 168 T C 2.251 176.907 174.700 -0.074 0.000 1.039 168 T CA 1.145 63.219 62.100 -0.043 0.000 1.153 168 T CB -0.517 68.331 68.868 -0.033 0.000 0.863 168 T HN -0.024 nan 8.240 nan 0.000 0.428 169 V N 1.314 121.105 119.914 -0.205 0.000 2.295 169 V HA -0.156 3.965 4.120 0.002 0.000 0.246 169 V C 2.700 178.767 176.094 -0.045 0.000 1.049 169 V CA 1.385 63.595 62.300 -0.150 0.000 1.024 169 V CB -0.759 30.843 31.823 -0.368 0.000 0.648 169 V HN 0.323 nan 8.190 nan 0.000 0.447 170 V N 0.048 119.923 119.914 -0.064 0.000 2.358 170 V HA -0.241 3.880 4.120 0.002 0.000 0.246 170 V C 2.466 178.611 176.094 0.085 0.000 1.047 170 V CA 2.202 64.522 62.300 0.034 0.000 1.035 170 V CB -0.719 31.150 31.823 0.077 0.000 0.658 170 V HN 0.515 nan 8.190 nan 0.000 0.452 171 K N 0.607 121.048 120.400 0.069 0.000 2.097 171 K HA -0.108 4.214 4.320 0.002 0.000 0.206 171 K C 1.888 178.537 176.600 0.082 0.000 1.049 171 K CA 1.598 57.930 56.287 0.075 0.000 0.933 171 K CB -0.642 31.892 32.500 0.056 0.000 0.717 171 K HN 0.414 nan 8.250 nan 0.000 0.442 172 L N 0.621 121.890 121.223 0.077 0.000 2.083 172 L HA -0.186 4.156 4.340 0.002 0.000 0.209 172 L C 1.847 178.831 176.870 0.190 0.000 1.083 172 L CA 1.187 56.094 54.840 0.112 0.000 0.752 172 L CB -0.507 41.592 42.059 0.068 0.000 0.899 172 L HN 0.251 nan 8.230 nan 0.000 0.433 173 N N -0.057 118.735 118.700 0.154 0.000 2.188 173 N HA -0.107 4.635 4.740 0.002 0.000 0.184 173 N C 1.913 177.530 175.510 0.177 0.000 1.018 173 N CA 1.098 54.209 53.050 0.101 0.000 0.858 173 N CB -0.236 38.271 38.487 0.034 0.000 0.989 173 N HN 0.285 nan 8.380 nan 0.000 0.426 174 L N 0.977 122.304 121.223 0.173 0.000 2.093 174 L HA -0.137 4.204 4.340 0.002 0.000 0.208 174 L C 2.235 179.176 176.870 0.118 0.000 1.085 174 L CA 1.018 55.955 54.840 0.161 0.000 0.755 174 L CB -0.373 41.765 42.059 0.132 0.000 0.904 174 L HN 0.190 nan 8.230 nan 0.000 0.435 175 Q N -0.023 119.842 119.800 0.108 0.000 2.124 175 Q HA -0.244 4.097 4.340 0.002 0.000 0.202 175 Q C 2.208 178.264 176.000 0.092 0.000 0.977 175 Q CA 1.399 57.257 55.803 0.091 0.000 0.850 175 Q CB -0.076 28.714 28.738 0.086 0.000 0.901 175 Q HN 0.368 nan 8.270 nan 0.000 0.429 176 K N 0.676 121.136 120.400 0.100 0.000 2.097 176 K HA -0.168 4.153 4.320 0.002 0.000 0.205 176 K C 2.046 178.685 176.600 0.065 0.000 1.050 176 K CA 0.666 56.978 56.287 0.042 0.000 0.938 176 K CB -0.051 32.359 32.500 -0.150 0.000 0.718 176 K HN 0.091 nan 8.250 nan 0.000 0.442 177 L N 0.786 122.084 121.223 0.126 0.000 2.012 177 L HA -0.083 4.258 4.340 0.002 0.000 0.210 177 L C 2.126 179.011 176.870 0.025 0.000 1.073 177 L CA 2.349 57.229 54.840 0.067 0.000 0.748 177 L CB -1.040 41.011 42.059 -0.014 0.000 0.891 177 L HN 0.266 nan 8.230 nan 0.000 0.431 178 G N -0.965 107.862 108.800 0.045 0.000 2.476 178 G HA2 -0.250 3.711 3.960 0.002 0.000 0.218 178 G HA3 -0.250 3.711 3.960 0.002 0.000 0.218 178 G C 1.539 176.467 174.900 0.046 0.000 1.164 178 G CA 1.263 46.391 45.100 0.047 0.000 0.768 178 G HN 0.351 nan 8.290 nan 0.000 0.560 179 V N 1.652 121.593 119.914 0.046 0.000 2.287 179 V HA -0.174 3.948 4.120 0.002 0.000 0.248 179 V C 3.365 179.476 176.094 0.027 0.000 1.053 179 V CA 2.172 64.495 62.300 0.038 0.000 1.027 179 V CB -1.061 30.783 31.823 0.035 0.000 0.646 179 V HN 0.510 nan 8.190 nan 0.000 0.447 180 A N 0.038 122.871 122.820 0.022 0.000 1.892 180 A HA -0.204 4.118 4.320 0.002 0.000 0.218 180 A C 2.375 179.965 177.584 0.011 0.000 1.188 180 A CA 2.482 54.527 52.037 0.013 0.000 0.631 180 A CB -0.867 18.141 19.000 0.013 0.000 0.822 180 A HN 0.625 nan 8.150 nan 0.000 0.447 181 A N -0.874 121.953 122.820 0.012 0.000 2.014 181 A HA 0.026 4.347 4.320 0.002 0.000 0.218 181 A C 2.230 179.834 177.584 0.034 0.000 1.163 181 A CA 2.125 54.172 52.037 0.017 0.000 0.652 181 A CB -0.904 18.106 19.000 0.016 0.000 0.808 181 A HN 0.771 nan 8.150 nan 0.000 0.449 182 T N -3.703 110.876 114.554 0.042 0.000 3.044 182 T HA 0.140 4.492 4.350 0.002 0.000 0.250 182 T C 1.131 175.854 174.700 0.037 0.000 1.081 182 T CA 1.191 63.322 62.100 0.052 0.000 1.040 182 T CB 0.001 68.910 68.868 0.069 0.000 0.962 182 T HN 0.766 nan 8.240 nan 0.000 0.506 183 S N -0.763 114.953 115.700 0.027 0.000 2.760 183 S HA 0.647 5.119 4.470 0.002 0.000 0.263 183 S C 0.288 174.896 174.600 0.013 0.000 1.007 183 S CA -0.177 58.035 58.200 0.020 0.000 1.358 183 S CB -0.011 63.200 63.200 0.019 0.000 1.228 183 S HN 0.691 nan 8.310 nan 0.000 0.684 184 A N 2.244 125.071 122.820 0.011 0.000 2.320 184 A HA 0.885 5.206 4.320 0.002 0.000 0.334 184 A C -2.819 174.767 177.584 0.003 0.000 1.147 184 A CA -1.735 50.305 52.037 0.005 0.000 0.820 184 A CB -0.195 18.806 19.000 0.001 0.000 1.218 184 A HN 0.269 nan 8.150 nan 0.000 0.482 185 P HA 0.220 nan 4.420 nan 0.000 0.269 185 P C -0.153 177.145 177.300 -0.004 0.000 1.215 185 P CA 0.200 63.300 63.100 -0.001 0.000 0.780 185 P CB 0.298 31.996 31.700 -0.003 0.000 0.898 186 M N 0.590 120.188 119.600 -0.003 0.000 2.202 186 M HA 0.240 4.721 4.480 0.002 0.000 0.316 186 M C 1.606 177.899 176.300 -0.012 0.000 1.138 186 M CA -0.210 55.086 55.300 -0.008 0.000 1.151 186 M CB -0.121 32.477 32.600 -0.004 0.000 1.422 186 M HN 0.586 nan 8.290 nan 0.000 0.471 187 H N 0.000 119.059 119.070 -0.019 0.000 2.539 187 H HA 0.000 4.557 4.556 0.002 0.000 0.296 187 H CA 0.000 56.035 56.048 -0.021 0.000 1.023 187 H CB 0.000 nan 29.762 nan 0.000 1.292 187 H HN 0.000 nan 8.280 nan 0.000 0.496