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 1cyn_1_A DATA FIRST_RESID 7 DATA SEQUENCE GPKVTVKVYF DLRIGDEDVG RVIFGLFGKT VPKTVDNFVA LATGEKGFGY DATA SEQUENCE KNSKFHRVIK DFMIQGGDFT RGDGTGGKSI YGERFPDENF KLKHYGPGWV DATA SEQUENCE SMANAGKDTN GSQFFITTVK TAWLDGKHVV FGKVLEGMEV VRKVESTKTD DATA SEQUENCE SRDKPLKDVI IADCGKIEVE KPFAIAKE 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 7 G HA2 0.000 nan 3.960 nan 0.000 0.244 7 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 7 G C 0.000 174.844 174.900 -0.093 0.000 0.946 7 G CA 0.000 45.050 45.100 -0.084 0.000 0.502 8 P HA 0.339 nan 4.420 nan 0.000 0.272 8 P C -1.035 176.245 177.300 -0.034 0.000 1.240 8 P CA 0.066 63.045 63.100 -0.202 0.000 0.791 8 P CB 0.942 32.322 31.700 -0.533 0.000 0.978 9 K N 0.413 120.850 120.400 0.062 0.000 2.156 9 K HA 0.361 4.682 4.320 0.001 0.000 0.271 9 K C -0.486 176.159 176.600 0.076 0.000 0.995 9 K CA -0.970 55.343 56.287 0.043 0.000 0.890 9 K CB 1.485 33.982 32.500 -0.005 0.000 1.073 9 K HN 0.175 nan 8.250 nan 0.000 0.454 10 V N 3.150 122.885 119.914 -0.298 0.000 2.470 10 V HA -0.020 4.101 4.120 0.001 0.000 0.276 10 V C 1.367 177.196 176.094 -0.440 0.000 1.040 10 V CA 0.384 62.353 62.300 -0.553 0.000 1.008 10 V CB 0.804 31.953 31.823 -1.123 0.000 0.990 10 V HN 1.015 nan 8.190 nan 0.000 0.477 11 T N 1.376 115.793 114.554 -0.228 0.000 2.985 11 T HA 0.339 4.690 4.350 0.001 0.000 0.254 11 T C 0.091 174.754 174.700 -0.063 0.000 1.021 11 T CA 0.103 62.139 62.100 -0.107 0.000 0.957 11 T CB 0.355 69.201 68.868 -0.036 0.000 1.047 11 T HN 0.463 nan 8.240 nan 0.000 0.511 12 V N -0.749 119.118 119.914 -0.079 0.000 3.147 12 V HA 0.600 4.721 4.120 0.001 0.000 0.299 12 V C -1.523 174.561 176.094 -0.016 0.000 1.302 12 V CA -1.511 60.782 62.300 -0.012 0.000 1.015 12 V CB 2.305 34.137 31.823 0.016 0.000 1.086 12 V HN 0.134 nan 8.190 nan 0.000 0.437 13 K N 0.763 121.193 120.400 0.050 0.000 2.340 13 K HA 0.929 5.249 4.320 0.001 0.000 0.244 13 K C -1.714 174.965 176.600 0.132 0.000 0.973 13 K CA -0.964 55.368 56.287 0.076 0.000 0.828 13 K CB 2.824 35.383 32.500 0.099 0.000 1.226 13 K HN 0.449 nan 8.250 nan 0.000 0.437 14 V N 2.237 122.263 119.914 0.187 0.000 2.760 14 V HA 0.367 4.487 4.120 0.001 0.000 0.309 14 V C -1.497 174.749 176.094 0.254 0.000 1.077 14 V CA -0.887 61.543 62.300 0.216 0.000 0.910 14 V CB 1.477 33.469 31.823 0.281 0.000 1.008 14 V HN 0.748 nan 8.190 nan 0.000 0.424 15 Y N 3.034 123.439 120.300 0.174 0.000 2.487 15 Y HA 0.912 5.463 4.550 0.002 0.000 0.337 15 Y C -1.490 174.637 175.900 0.377 0.000 1.076 15 Y CA -1.713 56.466 58.100 0.131 0.000 1.115 15 Y CB 1.375 39.883 38.460 0.080 0.000 1.235 15 Y HN 0.357 nan 8.280 nan 0.000 0.468 16 F N 1.773 121.845 119.950 0.203 0.000 2.540 16 F HA 0.364 4.891 4.527 0.001 0.000 0.317 16 F C -0.782 175.156 175.800 0.231 0.000 1.104 16 F CA -1.856 56.254 58.000 0.184 0.000 0.913 16 F CB 1.946 41.121 39.000 0.291 0.000 1.170 16 F HN 0.575 nan 8.300 nan 0.000 0.450 17 D N 4.443 125.081 120.400 0.397 0.000 2.280 17 D HA 0.466 5.107 4.640 0.001 0.000 0.236 17 D C -0.244 176.181 176.300 0.209 0.000 1.082 17 D CA -0.024 54.135 54.000 0.266 0.000 0.834 17 D CB 1.873 42.809 40.800 0.228 0.000 1.100 17 D HN 0.296 nan 8.370 nan 0.000 0.486 18 L N 1.959 123.289 121.223 0.179 0.000 2.334 18 L HA 0.586 4.927 4.340 0.001 0.000 0.272 18 L C 0.502 177.435 176.870 0.105 0.000 1.020 18 L CA -0.877 54.059 54.840 0.159 0.000 0.812 18 L CB 1.766 43.915 42.059 0.149 0.000 1.264 18 L HN 0.043 nan 8.230 nan 0.000 0.439 19 R N 1.948 122.508 120.500 0.100 0.000 2.686 19 R HA 0.665 5.006 4.340 0.001 0.000 0.286 19 R C -1.275 175.066 176.300 0.069 0.000 0.969 19 R CA -0.682 55.462 56.100 0.073 0.000 0.898 19 R CB 2.664 33.005 30.300 0.069 0.000 1.183 19 R HN 0.500 nan 8.270 nan 0.000 0.456 20 I N 2.718 123.317 120.570 0.050 0.000 2.411 20 I HA 0.285 4.456 4.170 0.001 0.000 0.284 20 I C 0.938 177.080 176.117 0.042 0.000 1.012 20 I CA 0.060 61.387 61.300 0.044 0.000 1.119 20 I CB 1.609 39.625 38.000 0.026 0.000 1.261 20 I HN 0.957 nan 8.210 nan 0.000 0.448 21 G N 6.072 114.901 108.800 0.047 0.000 2.622 21 G HA2 -0.288 3.673 3.960 0.001 0.000 0.307 21 G HA3 -0.288 3.673 3.960 0.001 0.000 0.307 21 G C 0.334 175.256 174.900 0.038 0.000 1.226 21 G CA 0.189 45.314 45.100 0.041 0.000 0.997 21 G HN 0.626 nan 8.290 nan 0.000 0.551 22 D N 2.546 122.965 120.400 0.031 0.000 2.690 22 D HA 0.285 4.926 4.640 0.001 0.000 0.236 22 D C 0.522 176.839 176.300 0.028 0.000 1.218 22 D CA 0.643 54.660 54.000 0.029 0.000 0.829 22 D CB 0.204 41.019 40.800 0.024 0.000 1.009 22 D HN 0.514 nan 8.370 nan 0.000 0.482 23 E N 1.058 121.276 120.200 0.031 0.000 2.278 23 E HA 0.098 4.449 4.350 0.001 0.000 0.272 23 E C -1.336 175.284 176.600 0.033 0.000 0.890 23 E CA -0.721 55.696 56.400 0.028 0.000 0.770 23 E CB 1.491 31.205 29.700 0.023 0.000 1.212 23 E HN -0.209 nan 8.360 nan 0.000 0.415 24 D N 3.831 124.250 120.400 0.032 0.000 2.363 24 D HA 0.020 4.661 4.640 0.001 0.000 0.263 24 D C 1.166 177.485 176.300 0.031 0.000 1.258 24 D CA 0.254 54.276 54.000 0.037 0.000 0.907 24 D CB 1.576 42.395 40.800 0.032 0.000 1.107 24 D HN 0.349 nan 8.370 nan 0.000 0.495 25 V N 0.887 120.823 119.914 0.036 0.000 3.565 25 V HA 0.519 4.640 4.120 0.001 0.000 0.260 25 V C 0.947 177.055 176.094 0.022 0.000 1.231 25 V CA 0.796 63.111 62.300 0.025 0.000 1.100 25 V CB -0.087 31.748 31.823 0.020 0.000 0.807 25 V HN 0.644 nan 8.190 nan 0.000 0.454 26 G N 0.494 109.315 108.800 0.035 0.000 2.357 26 G HA2 0.308 4.269 3.960 0.001 0.000 0.289 26 G HA3 0.308 4.269 3.960 0.001 0.000 0.289 26 G C -1.195 173.736 174.900 0.052 0.000 1.302 26 G CA -0.471 44.645 45.100 0.027 0.000 0.936 26 G HN 0.611 nan 8.290 nan 0.000 0.513 27 R N -0.811 119.709 120.500 0.032 0.000 2.562 27 R HA 0.756 5.097 4.340 0.001 0.000 0.298 27 R C -0.876 175.416 176.300 -0.012 0.000 0.961 27 R CA -0.522 55.611 56.100 0.054 0.000 0.881 27 R CB 2.012 32.329 30.300 0.028 0.000 1.159 27 R HN 0.670 nan 8.270 nan 0.000 0.450 28 V N 5.732 125.622 119.914 -0.041 0.000 2.495 28 V HA 0.506 4.627 4.120 0.001 0.000 0.298 28 V C -0.370 175.483 176.094 -0.401 0.000 1.031 28 V CA -0.828 61.304 62.300 -0.280 0.000 0.871 28 V CB 1.760 33.330 31.823 -0.422 0.000 0.988 28 V HN 0.638 nan 8.190 nan 0.000 0.432 29 I N 4.481 124.781 120.570 -0.450 0.000 2.406 29 I HA 0.503 4.674 4.170 0.001 0.000 0.290 29 I C -0.702 175.097 176.117 -0.529 0.000 0.999 29 I CA -0.305 60.794 61.300 -0.335 0.000 1.124 29 I CB 1.509 39.429 38.000 -0.134 0.000 1.289 29 I HN 0.420 nan 8.210 nan 0.000 0.441 30 F N 3.098 122.947 119.950 -0.169 0.000 2.422 30 F HA 0.669 5.198 4.527 0.002 0.000 0.333 30 F C 1.005 176.652 175.800 -0.256 0.000 1.095 30 F CA -0.658 57.178 58.000 -0.274 0.000 1.038 30 F CB 1.781 40.570 39.000 -0.352 0.000 1.156 30 F HN 0.453 nan 8.300 nan 0.000 0.483 31 G N 3.049 111.734 108.800 -0.192 0.000 2.372 31 G HA2 0.666 4.626 3.960 0.001 0.000 0.323 31 G HA3 0.666 4.626 3.960 0.001 0.000 0.323 31 G C -1.312 173.181 174.900 -0.680 0.000 1.152 31 G CA -0.609 44.287 45.100 -0.340 0.000 0.906 31 G HN 0.545 nan 8.290 nan 0.000 0.460 32 L N 1.212 122.085 121.223 -0.582 0.000 2.334 32 L HA 0.475 4.815 4.340 0.001 0.000 0.276 32 L C -0.729 175.803 176.870 -0.564 0.000 1.014 32 L CA -0.890 53.598 54.840 -0.586 0.000 0.815 32 L CB 2.114 44.066 42.059 -0.178 0.000 1.268 32 L HN 0.405 nan 8.230 nan 0.000 0.428 33 F N 1.055 120.992 119.950 -0.021 0.000 2.509 33 F HA 0.274 4.801 4.527 0.001 0.000 0.344 33 F C 1.462 177.273 175.800 0.019 0.000 1.197 33 F CA -0.856 57.135 58.000 -0.015 0.000 1.294 33 F CB 0.214 39.227 39.000 0.021 0.000 1.643 33 F HN 0.607 nan 8.300 nan 0.000 0.596 34 G N 0.455 109.317 108.800 0.104 0.000 2.498 34 G HA2 -0.219 3.742 3.960 0.001 0.000 0.219 34 G HA3 -0.219 3.742 3.960 0.001 0.000 0.219 34 G C 1.821 176.767 174.900 0.078 0.000 1.119 34 G CA 0.543 45.691 45.100 0.079 0.000 0.766 34 G HN 0.242 nan 8.290 nan 0.000 0.552 35 K N -0.070 120.381 120.400 0.086 0.000 2.305 35 K HA 0.119 4.439 4.320 0.001 0.000 0.199 35 K C 2.576 179.216 176.600 0.067 0.000 1.047 35 K CA 0.871 57.196 56.287 0.062 0.000 0.976 35 K CB -0.105 32.425 32.500 0.051 0.000 0.765 35 K HN 0.223 nan 8.250 nan 0.000 0.474 36 T N -0.667 113.948 114.554 0.101 0.000 2.901 36 T HA 0.026 4.377 4.350 0.001 0.000 0.252 36 T C 0.542 175.289 174.700 0.078 0.000 1.035 36 T CA 0.944 63.093 62.100 0.081 0.000 1.142 36 T CB 0.267 69.190 68.868 0.091 0.000 0.869 36 T HN 0.000 nan 8.240 nan 0.000 0.442 37 V N 0.278 120.261 119.914 0.114 0.000 2.405 37 V HA 0.351 4.472 4.120 0.001 0.000 0.253 37 V C -2.158 173.990 176.094 0.090 0.000 0.963 37 V CA -1.899 60.456 62.300 0.093 0.000 1.003 37 V CB 0.877 32.776 31.823 0.126 0.000 1.251 37 V HN 0.043 nan 8.190 nan 0.000 0.520 38 P HA -0.164 nan 4.420 nan 0.000 0.216 38 P C 1.257 178.593 177.300 0.061 0.000 1.153 38 P CA 1.616 64.750 63.100 0.057 0.000 0.858 38 P CB 0.386 32.108 31.700 0.037 0.000 0.789 39 K N -0.710 119.720 120.400 0.050 0.000 2.167 39 K HA 0.026 4.347 4.320 0.001 0.000 0.203 39 K C 2.165 178.845 176.600 0.133 0.000 1.052 39 K CA 1.208 57.534 56.287 0.065 0.000 0.956 39 K CB -1.458 30.983 32.500 -0.098 0.000 0.735 39 K HN 0.190 nan 8.250 nan 0.000 0.451 40 T N 1.292 115.925 114.554 0.133 0.000 2.857 40 T HA -0.035 4.315 4.350 0.001 0.000 0.266 40 T C 2.119 176.781 174.700 -0.064 0.000 1.048 40 T CA 0.758 62.925 62.100 0.113 0.000 1.139 40 T CB -0.090 68.799 68.868 0.035 0.000 0.874 40 T HN -0.125 nan 8.240 nan 0.000 0.455 41 V N 2.093 122.018 119.914 0.018 0.000 2.307 41 V HA -0.148 3.973 4.120 0.001 0.000 0.245 41 V C 2.351 178.491 176.094 0.076 0.000 1.045 41 V CA 1.649 63.991 62.300 0.070 0.000 1.024 41 V CB -0.532 31.352 31.823 0.102 0.000 0.651 41 V HN 0.381 nan 8.190 nan 0.000 0.449 42 D N 0.102 120.534 120.400 0.053 0.000 2.123 42 D HA -0.189 4.452 4.640 0.001 0.000 0.196 42 D C 2.017 178.276 176.300 -0.068 0.000 0.992 42 D CA 1.663 55.669 54.000 0.010 0.000 0.833 42 D CB -0.446 40.373 40.800 0.032 0.000 0.954 42 D HN 0.474 nan 8.370 nan 0.000 0.455 43 N N -0.126 118.518 118.700 -0.093 0.000 2.025 43 N HA -0.196 4.545 4.740 0.001 0.000 0.194 43 N C 1.658 177.136 175.510 -0.053 0.000 1.044 43 N CA 0.981 53.914 53.050 -0.194 0.000 0.851 43 N CB -0.524 37.860 38.487 -0.173 0.000 1.036 43 N HN 0.081 nan 8.380 nan 0.000 0.422 44 F N 0.482 120.372 119.950 -0.099 0.000 2.095 44 F HA -0.142 4.385 4.527 0.001 0.000 0.298 44 F C 2.150 177.961 175.800 0.017 0.000 1.104 44 F CA 1.214 59.225 58.000 0.017 0.000 1.232 44 F CB -0.477 38.510 39.000 -0.022 0.000 0.987 44 F HN -0.061 nan 8.300 nan 0.000 0.475 45 V N 0.219 120.191 119.914 0.096 0.000 2.295 45 V HA -0.297 3.824 4.120 0.001 0.000 0.246 45 V C 2.696 178.699 176.094 -0.151 0.000 1.049 45 V CA 1.779 64.071 62.300 -0.012 0.000 1.024 45 V CB -1.475 30.367 31.823 0.032 0.000 0.648 45 V HN 0.468 nan 8.190 nan 0.000 0.447 46 A N -0.297 122.409 122.820 -0.189 0.000 1.933 46 A HA -0.147 4.173 4.320 0.001 0.000 0.218 46 A C 2.160 179.497 177.584 -0.412 0.000 1.175 46 A CA 1.714 53.580 52.037 -0.285 0.000 0.628 46 A CB -0.521 18.290 19.000 -0.315 0.000 0.814 46 A HN 0.532 nan 8.150 nan 0.000 0.444 47 L N -1.164 119.772 121.223 -0.478 0.000 2.291 47 L HA -0.074 4.267 4.340 0.001 0.000 0.214 47 L C 2.852 179.335 176.870 -0.646 0.000 1.120 47 L CA 0.730 55.125 54.840 -0.743 0.000 0.799 47 L CB -0.359 41.041 42.059 -1.098 0.000 0.925 47 L HN 0.424 nan 8.230 nan 0.000 0.446 48 A N -0.052 122.536 122.820 -0.386 0.000 2.021 48 A HA -0.107 4.214 4.320 0.001 0.000 0.216 48 A C 2.355 179.808 177.584 -0.217 0.000 1.163 48 A CA 1.574 53.494 52.037 -0.195 0.000 0.676 48 A CB -0.561 18.357 19.000 -0.138 0.000 0.818 48 A HN 0.456 nan 8.150 nan 0.000 0.453 49 T N -4.622 109.792 114.554 -0.233 0.000 3.067 49 T HA 0.363 4.714 4.350 0.001 0.000 0.257 49 T C 1.495 176.056 174.700 -0.231 0.000 1.105 49 T CA 1.163 63.147 62.100 -0.192 0.000 1.104 49 T CB -0.064 68.710 68.868 -0.155 0.000 0.925 49 T HN 1.599 nan 8.240 nan 0.000 0.498 50 G N 1.388 109.990 108.800 -0.330 0.000 2.148 50 G HA2 -0.316 3.645 3.960 0.001 0.000 0.254 50 G HA3 -0.316 3.645 3.960 0.001 0.000 0.254 50 G C 0.535 175.221 174.900 -0.357 0.000 0.981 50 G CA 0.568 45.449 45.100 -0.365 0.000 0.670 50 G HN 0.557 nan 8.290 nan 0.000 0.528 51 E N 0.034 120.031 120.200 -0.338 0.000 2.086 51 E HA -0.200 4.151 4.350 0.001 0.000 0.205 51 E C 1.750 178.151 176.600 -0.331 0.000 1.027 51 E CA 1.559 57.787 56.400 -0.288 0.000 0.830 51 E CB -0.094 29.447 29.700 -0.266 0.000 0.751 51 E HN 0.362 nan 8.360 nan 0.000 0.456 52 K N -0.628 119.464 120.400 -0.514 0.000 2.504 52 K HA 0.113 4.434 4.320 0.001 0.000 0.199 52 K C 0.862 177.139 176.600 -0.538 0.000 1.028 52 K CA 0.723 56.688 56.287 -0.538 0.000 1.164 52 K CB 0.592 32.653 32.500 -0.732 0.000 0.877 52 K HN 0.359 nan 8.250 nan 0.000 0.508 53 G N 1.402 109.954 108.800 -0.413 0.000 2.176 53 G HA2 -0.280 3.681 3.960 0.001 0.000 0.253 53 G HA3 -0.280 3.681 3.960 0.001 0.000 0.253 53 G C -0.023 174.810 174.900 -0.112 0.000 0.979 53 G CA 0.410 45.395 45.100 -0.191 0.000 0.641 53 G HN 0.390 nan 8.290 nan 0.000 0.530 54 F N -1.934 117.873 119.950 -0.239 0.000 2.626 54 F HA 0.888 5.416 4.527 0.001 0.000 0.311 54 F C 0.444 175.845 175.800 -0.664 0.000 1.088 54 F CA -0.737 57.045 58.000 -0.362 0.000 0.949 54 F CB 1.220 40.092 39.000 -0.213 0.000 1.322 54 F HN 0.979 nan 8.300 nan 0.000 0.461 55 G N 0.066 108.344 108.800 -0.870 0.000 2.335 55 G HA2 0.214 4.175 3.960 0.001 0.000 0.291 55 G HA3 0.214 4.175 3.960 0.001 0.000 0.291 55 G C -1.447 172.932 174.900 -0.868 0.000 1.261 55 G CA -0.658 43.797 45.100 -1.074 0.000 0.871 55 G HN 0.571 nan 8.290 nan 0.000 0.491 56 Y N 0.539 120.567 120.300 -0.453 0.000 2.475 56 Y HA 0.301 4.852 4.550 0.001 0.000 0.289 56 Y C 1.915 177.659 175.900 -0.260 0.000 1.121 56 Y CA 0.445 58.376 58.100 -0.282 0.000 1.257 56 Y CB 0.099 38.361 38.460 -0.331 0.000 1.026 56 Y HN 0.302 nan 8.280 nan 0.000 0.555 57 K N 1.962 122.290 120.400 -0.121 0.000 2.491 57 K HA -0.133 4.188 4.320 0.001 0.000 0.279 57 K C 0.189 176.759 176.600 -0.049 0.000 1.026 57 K CA 0.670 56.896 56.287 -0.102 0.000 1.070 57 K CB -0.016 32.423 32.500 -0.102 0.000 0.887 57 K HN 0.387 nan 8.250 nan 0.000 0.481 58 N N 0.572 119.256 118.700 -0.026 0.000 2.948 58 N HA -0.178 4.563 4.740 0.001 0.000 0.239 58 N C -0.450 175.081 175.510 0.036 0.000 0.954 58 N CA 1.386 54.443 53.050 0.011 0.000 0.941 58 N CB -1.453 37.044 38.487 0.015 0.000 1.101 58 N HN 0.717 nan 8.380 nan 0.000 0.579 59 S N -0.002 115.722 115.700 0.040 0.000 2.681 59 S HA 0.649 5.120 4.470 0.001 0.000 0.270 59 S C 0.269 174.893 174.600 0.040 0.000 1.209 59 S CA -0.484 57.760 58.200 0.073 0.000 0.988 59 S CB 2.203 65.498 63.200 0.159 0.000 1.006 59 S HN 0.204 nan 8.310 nan 0.000 0.558 60 K N -0.416 120.011 120.400 0.045 0.000 2.295 60 K HA 0.500 4.821 4.320 0.001 0.000 0.239 60 K C -1.525 175.083 176.600 0.013 0.000 0.991 60 K CA -0.635 55.705 56.287 0.088 0.000 0.845 60 K CB 0.853 33.428 32.500 0.125 0.000 1.197 60 K HN 0.487 nan 8.250 nan 0.000 0.441 61 F N 3.100 123.098 119.950 0.080 0.000 2.390 61 F HA 0.111 4.639 4.527 0.002 0.000 0.361 61 F C 1.716 177.539 175.800 0.038 0.000 1.124 61 F CA -0.316 57.702 58.000 0.031 0.000 1.149 61 F CB 0.456 39.469 39.000 0.022 0.000 1.160 61 F HN 0.651 nan 8.300 nan 0.000 0.501 62 H N 2.168 121.287 119.070 0.082 0.000 2.551 62 H HA 0.222 4.779 4.556 0.001 0.000 0.266 62 H C 0.270 175.639 175.328 0.069 0.000 0.964 62 H CA 0.068 56.153 56.048 0.062 0.000 1.180 62 H CB 0.410 30.180 29.762 0.014 0.000 1.408 62 H HN 0.517 nan 8.280 nan 0.000 0.563 63 R N 1.300 121.629 120.500 -0.286 0.000 2.512 63 R HA 0.407 4.747 4.340 0.001 0.000 0.291 63 R C -1.829 174.416 176.300 -0.092 0.000 1.097 63 R CA -0.527 55.465 56.100 -0.179 0.000 0.940 63 R CB 1.940 32.063 30.300 -0.295 0.000 1.198 63 R HN 0.117 nan 8.270 nan 0.000 0.429 64 V N 2.093 122.000 119.914 -0.012 0.000 2.709 64 V HA 0.707 4.828 4.120 0.001 0.000 0.308 64 V C -0.644 175.472 176.094 0.037 0.000 1.062 64 V CA -0.790 61.512 62.300 0.002 0.000 0.901 64 V CB 2.074 33.902 31.823 0.008 0.000 1.003 64 V HN 0.694 nan 8.190 nan 0.000 0.425 65 I N 3.194 123.803 120.570 0.064 0.000 2.468 65 I HA 0.446 4.617 4.170 0.001 0.000 0.285 65 I C 0.032 176.239 176.117 0.150 0.000 1.039 65 I CA -0.657 60.726 61.300 0.138 0.000 1.074 65 I CB 1.970 40.136 38.000 0.277 0.000 1.228 65 I HN 0.760 nan 8.210 nan 0.000 0.436 66 K N 5.536 126.004 120.400 0.114 0.000 2.485 66 K HA -0.020 4.301 4.320 0.001 0.000 0.277 66 K C 0.045 176.735 176.600 0.149 0.000 0.990 66 K CA 0.513 56.863 56.287 0.104 0.000 0.994 66 K CB 0.376 32.919 32.500 0.072 0.000 0.906 66 K HN 0.650 nan 8.250 nan 0.000 0.488 67 D N 1.666 122.156 120.400 0.150 0.000 2.983 67 D HA -0.253 4.388 4.640 0.001 0.000 0.225 67 D C -0.172 176.316 176.300 0.313 0.000 1.174 67 D CA 1.169 55.279 54.000 0.183 0.000 0.831 67 D CB -0.779 40.100 40.800 0.131 0.000 1.104 67 D HN 0.448 nan 8.370 nan 0.000 0.421 68 F N -0.189 119.827 119.950 0.111 0.000 1.885 68 F HA 0.407 4.935 4.527 0.001 0.000 0.228 68 F C -0.365 175.513 175.800 0.130 0.000 1.217 68 F CA 1.023 59.108 58.000 0.141 0.000 1.307 68 F CB 0.154 39.229 39.000 0.125 0.000 1.822 68 F HN -0.033 nan 8.300 nan 0.000 0.336 69 M N 1.276 120.785 119.600 -0.152 0.000 2.956 69 M HA 0.464 4.945 4.480 0.001 0.000 0.272 69 M C -1.937 174.286 176.300 -0.129 0.000 1.132 69 M CA -0.918 54.247 55.300 -0.224 0.000 0.805 69 M CB 1.748 34.014 32.600 -0.556 0.000 1.639 69 M HN 0.208 nan 8.290 nan 0.000 0.520 70 I N -0.919 119.650 120.570 -0.002 0.000 2.509 70 I HA 0.813 4.984 4.170 0.001 0.000 0.293 70 I C -1.200 175.020 176.117 0.172 0.000 1.020 70 I CA -0.573 60.756 61.300 0.048 0.000 1.088 70 I CB 2.014 40.008 38.000 -0.010 0.000 1.267 70 I HN 0.949 nan 8.210 nan 0.000 0.430 71 Q N 4.259 124.114 119.800 0.093 0.000 2.353 71 Q HA 0.795 5.136 4.340 0.001 0.000 0.268 71 Q C -0.923 174.921 176.000 -0.259 0.000 1.045 71 Q CA -0.646 55.103 55.803 -0.090 0.000 0.811 71 Q CB 2.408 30.995 28.738 -0.251 0.000 1.305 71 Q HN 1.093 nan 8.270 nan 0.000 0.447 72 G N -0.092 108.304 108.800 -0.673 0.000 2.782 72 G HA2 0.586 4.547 3.960 0.001 0.000 0.304 72 G HA3 0.586 4.547 3.960 0.001 0.000 0.304 72 G C 0.105 174.530 174.900 -0.791 0.000 1.315 72 G CA -0.108 44.468 45.100 -0.874 0.000 0.791 72 G HN 1.137 nan 8.290 nan 0.000 0.519 73 G N -0.747 107.806 108.800 -0.411 0.000 2.176 73 G HA2 -0.199 3.762 3.960 0.001 0.000 0.232 73 G HA3 -0.199 3.762 3.960 0.001 0.000 0.232 73 G C 0.174 175.265 174.900 0.318 0.000 0.986 73 G CA 0.695 45.919 45.100 0.206 0.000 0.643 73 G HN 0.977 nan 8.290 nan 0.000 0.522 74 D N 1.087 121.536 120.400 0.081 0.000 2.470 74 D HA 0.402 5.043 4.640 0.001 0.000 0.226 74 D C 1.504 177.785 176.300 -0.032 0.000 1.196 74 D CA -0.779 53.178 54.000 -0.071 0.000 0.979 74 D CB -0.765 39.911 40.800 -0.208 0.000 1.059 74 D HN 0.382 nan 8.370 nan 0.000 0.515 75 F N 0.966 120.959 119.950 0.071 0.000 2.797 75 F HA 0.114 4.642 4.527 0.001 0.000 0.302 75 F C 1.795 177.597 175.800 0.003 0.000 1.130 75 F CA 0.406 58.433 58.000 0.046 0.000 1.387 75 F CB -0.581 38.463 39.000 0.073 0.000 1.107 75 F HN 0.165 nan 8.300 nan 0.000 0.577 76 T N -1.978 112.379 114.554 -0.329 0.000 2.925 76 T HA 0.154 4.505 4.350 0.001 0.000 0.245 76 T C 1.872 176.506 174.700 -0.110 0.000 1.025 76 T CA 0.452 62.445 62.100 -0.179 0.000 1.149 76 T CB -0.160 68.530 68.868 -0.298 0.000 0.866 76 T HN 0.166 nan 8.240 nan 0.000 0.437 77 R N 0.677 121.090 120.500 -0.145 0.000 2.237 77 R HA 0.464 4.804 4.340 0.001 0.000 0.195 77 R C 1.891 178.133 176.300 -0.098 0.000 0.956 77 R CA 0.811 56.846 56.100 -0.108 0.000 1.029 77 R CB -0.279 29.947 30.300 -0.125 0.000 0.972 77 R HN 0.635 nan 8.270 nan 0.000 0.493 78 G N 1.179 109.909 108.800 -0.117 0.000 2.175 78 G HA2 -0.314 3.647 3.960 0.001 0.000 0.265 78 G HA3 -0.314 3.647 3.960 0.001 0.000 0.265 78 G C 0.221 175.019 174.900 -0.170 0.000 0.979 78 G CA 0.924 45.967 45.100 -0.096 0.000 0.663 78 G HN 0.534 nan 8.290 nan 0.000 0.533 79 D N -1.775 118.464 120.400 -0.268 0.000 2.500 79 D HA 0.413 5.054 4.640 0.001 0.000 0.217 79 D C 1.638 177.661 176.300 -0.462 0.000 1.159 79 D CA 0.791 54.623 54.000 -0.279 0.000 0.828 79 D CB -0.330 40.398 40.800 -0.120 0.000 1.039 79 D HN 1.468 nan 8.370 nan 0.000 0.512 80 G N 0.525 108.894 108.800 -0.717 0.000 2.232 80 G HA2 -0.324 3.637 3.960 0.001 0.000 0.226 80 G HA3 -0.324 3.637 3.960 0.001 0.000 0.226 80 G C 1.182 175.986 174.900 -0.160 0.000 0.996 80 G CA 0.649 45.497 45.100 -0.420 0.000 0.626 80 G HN 0.618 nan 8.290 nan 0.000 0.509 81 T N -1.120 113.343 114.554 -0.152 0.000 3.060 81 T HA 0.562 4.912 4.350 0.001 0.000 0.249 81 T C 1.400 176.036 174.700 -0.107 0.000 1.079 81 T CA 1.310 63.355 62.100 -0.093 0.000 1.013 81 T CB 0.819 69.644 68.868 -0.072 0.000 0.975 81 T HN 1.349 nan 8.240 nan 0.000 0.518 82 G N -0.184 108.523 108.800 -0.155 0.000 2.990 82 G HA2 0.657 4.618 3.960 0.001 0.000 0.208 82 G HA3 0.657 4.618 3.960 0.001 0.000 0.208 82 G C 0.230 174.989 174.900 -0.234 0.000 1.334 82 G CA -0.455 44.532 45.100 -0.189 0.000 1.024 82 G HN 1.104 nan 8.290 nan 0.000 0.574 83 G N -1.240 107.317 108.800 -0.406 0.000 2.662 83 G HA2 0.434 4.395 3.960 0.001 0.000 0.686 83 G HA3 0.434 4.395 3.960 0.001 0.000 0.686 83 G C -0.579 174.100 174.900 -0.369 0.000 1.271 83 G CA 0.159 44.900 45.100 -0.597 0.000 0.816 83 G HN 1.434 nan 8.290 nan 0.000 0.608 84 K N -1.728 118.510 120.400 -0.270 0.000 2.615 84 K HA 0.818 5.139 4.320 0.001 0.000 0.291 84 K C -0.025 176.676 176.600 0.168 0.000 1.017 84 K CA -0.366 55.893 56.287 -0.046 0.000 0.882 84 K CB 1.296 33.698 32.500 -0.164 0.000 1.522 84 K HN 1.685 nan 8.250 nan 0.000 0.412 85 S N -0.391 115.423 115.700 0.190 0.000 2.766 85 S HA 0.407 4.878 4.470 0.001 0.000 0.307 85 S C 1.253 175.908 174.600 0.091 0.000 1.121 85 S CA -0.754 57.559 58.200 0.189 0.000 0.980 85 S CB 0.393 63.739 63.200 0.243 0.000 1.159 85 S HN 0.828 nan 8.310 nan 0.000 0.546 86 I N -2.260 118.193 120.570 -0.194 0.000 3.444 86 I HA 0.181 4.352 4.170 0.001 0.000 0.287 86 I C 0.373 176.261 176.117 -0.382 0.000 1.302 86 I CA 0.602 61.741 61.300 -0.269 0.000 1.368 86 I CB -0.502 37.185 38.000 -0.522 0.000 1.048 86 I HN 0.529 nan 8.210 nan 0.000 0.487 87 Y N 2.328 122.578 120.300 -0.084 0.000 2.485 87 Y HA 0.610 5.161 4.550 0.002 0.000 0.260 87 Y C 1.262 177.166 175.900 0.007 0.000 1.173 87 Y CA -0.238 57.809 58.100 -0.087 0.000 1.252 87 Y CB 0.069 38.400 38.460 -0.215 0.000 1.123 87 Y HN 0.375 nan 8.280 nan 0.000 0.524 88 G N -0.090 108.788 108.800 0.129 0.000 2.353 88 G HA2 -0.178 3.783 3.960 0.001 0.000 0.615 88 G HA3 -0.178 3.783 3.960 0.001 0.000 0.615 88 G C 0.274 175.240 174.900 0.110 0.000 1.280 88 G CA -0.274 44.890 45.100 0.107 0.000 1.000 88 G HN 0.102 nan 8.290 nan 0.000 0.516 89 E N -0.606 119.637 120.200 0.072 0.000 2.077 89 E HA -0.041 4.310 4.350 0.001 0.000 0.193 89 E C 0.852 177.523 176.600 0.118 0.000 0.989 89 E CA 0.951 57.382 56.400 0.050 0.000 0.800 89 E CB 0.039 29.746 29.700 0.011 0.000 0.746 89 E HN 0.331 nan 8.360 nan 0.000 0.452 90 R N -0.753 119.845 120.500 0.163 0.000 2.808 90 R HA 0.352 4.693 4.340 0.001 0.000 0.272 90 R C -0.901 175.591 176.300 0.320 0.000 0.995 90 R CA -0.707 55.512 56.100 0.199 0.000 0.917 90 R CB 1.355 31.708 30.300 0.088 0.000 1.217 90 R HN 0.011 nan 8.270 nan 0.000 0.471 91 F N -0.815 119.190 119.950 0.092 0.000 2.629 91 F HA 0.750 5.278 4.527 0.001 0.000 0.316 91 F C -2.785 173.029 175.800 0.025 0.000 1.081 91 F CA -2.894 55.144 58.000 0.064 0.000 0.954 91 F CB 1.074 40.142 39.000 0.113 0.000 1.337 91 F HN 0.219 nan 8.300 nan 0.000 0.474 92 P HA 0.080 nan 4.420 nan 0.000 0.272 92 P C -0.877 176.326 177.300 -0.163 0.000 1.240 92 P CA -0.135 62.930 63.100 -0.058 0.000 0.791 92 P CB 0.656 32.357 31.700 0.002 0.000 0.978 93 D N 1.190 121.499 120.400 -0.151 0.000 2.434 93 D HA -0.035 4.606 4.640 0.001 0.000 0.252 93 D C 1.191 177.344 176.300 -0.245 0.000 1.185 93 D CA 0.396 54.252 54.000 -0.239 0.000 0.886 93 D CB 0.801 41.498 40.800 -0.173 0.000 1.148 93 D HN 0.508 nan 8.370 nan 0.000 0.483 94 E N 2.423 122.478 120.200 -0.240 0.000 2.028 94 E HA -0.176 4.175 4.350 0.001 0.000 0.190 94 E C 0.088 176.551 176.600 -0.228 0.000 0.984 94 E CA 0.867 57.174 56.400 -0.154 0.000 0.800 94 E CB 0.338 30.003 29.700 -0.058 0.000 0.758 94 E HN 0.651 nan 8.360 nan 0.000 0.448 95 N N -2.828 115.636 118.700 -0.393 0.000 3.355 95 N HA 0.096 4.837 4.740 0.001 0.000 0.238 95 N C -1.501 173.667 175.510 -0.570 0.000 1.466 95 N CA -0.654 52.178 53.050 -0.363 0.000 0.882 95 N CB -0.007 38.408 38.487 -0.121 0.000 1.406 95 N HN -0.049 nan 8.380 nan 0.000 0.500 96 F N -0.088 119.872 119.950 0.016 0.000 2.879 96 F HA 0.500 5.028 4.527 0.001 0.000 0.354 96 F C 1.283 177.074 175.800 -0.016 0.000 1.291 96 F CA -0.650 57.354 58.000 0.005 0.000 1.238 96 F CB 0.669 39.672 39.000 0.006 0.000 1.005 96 F HN 0.451 nan 8.300 nan 0.000 0.508 97 K N 0.123 120.564 120.400 0.070 0.000 2.097 97 K HA 0.025 4.345 4.320 0.001 0.000 0.205 97 K C 0.600 177.211 176.600 0.018 0.000 1.050 97 K CA 0.976 57.289 56.287 0.044 0.000 0.938 97 K CB 0.251 32.765 32.500 0.023 0.000 0.718 97 K HN 0.283 nan 8.250 nan 0.000 0.442 98 L N 1.190 122.411 121.223 -0.005 0.000 2.360 98 L HA 0.249 4.590 4.340 0.001 0.000 0.271 98 L C 0.169 176.846 176.870 -0.322 0.000 1.057 98 L CA -0.618 54.173 54.840 -0.081 0.000 0.803 98 L CB 1.368 43.436 42.059 0.015 0.000 1.207 98 L HN -0.008 nan 8.230 nan 0.000 0.445 99 K N -0.197 119.667 120.400 -0.893 0.000 2.331 99 K HA 0.441 4.761 4.320 0.001 0.000 0.238 99 K C -1.113 174.741 176.600 -1.243 0.000 1.058 99 K CA -1.041 54.652 56.287 -0.989 0.000 0.871 99 K CB 1.242 33.160 32.500 -0.970 0.000 1.292 99 K HN 0.433 nan 8.250 nan 0.000 0.470 100 H N 1.176 119.835 119.070 -0.686 0.000 2.820 100 H HA 0.118 4.675 4.556 0.001 0.000 0.248 100 H C -0.004 174.998 175.328 -0.544 0.000 1.714 100 H CA -0.106 55.664 56.048 -0.464 0.000 1.334 100 H CB -0.535 29.091 29.762 -0.226 0.000 1.693 100 H HN 0.503 nan 8.280 nan 0.000 0.548 101 Y N 0.858 120.714 120.300 -0.740 0.000 2.333 101 Y HA 0.007 4.557 4.550 0.001 0.000 0.290 101 Y C 1.812 177.559 175.900 -0.254 0.000 1.144 101 Y CA 1.079 58.819 58.100 -0.601 0.000 1.228 101 Y CB 0.353 38.258 38.460 -0.925 0.000 0.985 101 Y HN 0.651 nan 8.280 nan 0.000 0.542 102 G N -2.086 106.753 108.800 0.064 0.000 2.341 102 G HA2 0.262 4.223 3.960 0.001 0.000 0.299 102 G HA3 0.262 4.223 3.960 0.001 0.000 0.299 102 G C -3.070 172.047 174.900 0.362 0.000 1.274 102 G CA -1.180 44.054 45.100 0.224 0.000 0.853 102 G HN -0.326 nan 8.290 nan 0.000 0.493 103 P HA 0.323 nan 4.420 nan 0.000 0.267 103 P C 0.876 178.328 177.300 0.254 0.000 1.200 103 P CA 1.780 65.023 63.100 0.238 0.000 0.772 103 P CB 0.959 32.752 31.700 0.156 0.000 0.855 104 G N 0.338 109.235 108.800 0.161 0.000 2.141 104 G HA2 -0.206 3.755 3.960 0.001 0.000 0.242 104 G HA3 -0.206 3.755 3.960 0.001 0.000 0.242 104 G C -0.596 174.243 174.900 -0.103 0.000 0.982 104 G CA -0.528 44.582 45.100 0.017 0.000 0.662 104 G HN 0.393 nan 8.290 nan 0.000 0.527 105 W N -0.152 121.154 121.300 0.010 0.000 2.438 105 W HA 0.618 5.279 4.660 0.001 0.000 0.324 105 W C 0.548 176.941 176.519 -0.210 0.000 1.119 105 W CA -0.294 57.014 57.345 -0.061 0.000 1.221 105 W CB 1.665 31.109 29.460 -0.025 0.000 1.253 105 W HN 0.593 nan 8.180 nan 0.000 0.555 106 V N 0.984 120.727 119.914 -0.285 0.000 2.459 106 V HA 0.873 4.993 4.120 0.001 0.000 0.295 106 V C -0.425 175.183 176.094 -0.811 0.000 1.029 106 V CA -0.597 61.338 62.300 -0.609 0.000 0.874 106 V CB 1.236 32.475 31.823 -0.973 0.000 0.985 106 V HN 0.476 nan 8.190 nan 0.000 0.438 107 S N 5.582 120.867 115.700 -0.693 0.000 2.588 107 S HA 0.720 5.191 4.470 0.001 0.000 0.275 107 S C -0.725 173.885 174.600 0.017 0.000 1.130 107 S CA -0.916 57.047 58.200 -0.395 0.000 0.855 107 S CB 1.777 64.595 63.200 -0.637 0.000 1.116 107 S HN 0.777 nan 8.310 nan 0.000 0.472 108 M N 2.239 122.090 119.600 0.419 0.000 2.185 108 M HA 0.469 4.950 4.480 0.001 0.000 0.357 108 M C 0.378 177.095 176.300 0.695 0.000 1.260 108 M CA -0.470 55.130 55.300 0.499 0.000 1.124 108 M CB 0.392 33.177 32.600 0.309 0.000 1.600 108 M HN 0.877 nan 8.290 nan 0.000 0.467 109 A N 5.126 128.327 122.820 0.635 0.000 2.304 109 A HA 0.707 5.028 4.320 0.001 0.000 0.271 109 A C 0.218 178.038 177.584 0.393 0.000 1.091 109 A CA -0.459 51.913 52.037 0.558 0.000 0.812 109 A CB 0.593 19.804 19.000 0.353 0.000 1.056 109 A HN 1.027 nan 8.150 nan 0.000 0.489 110 N N -1.684 117.210 118.700 0.323 0.000 3.308 110 N HA 0.519 5.260 4.740 0.001 0.000 0.276 110 N C -0.788 174.796 175.510 0.123 0.000 1.533 110 N CA -0.217 52.931 53.050 0.163 0.000 0.878 110 N CB 1.445 39.981 38.487 0.082 0.000 1.566 110 N HN 0.720 nan 8.380 nan 0.000 0.546 111 A N -0.417 122.442 122.820 0.064 0.000 2.855 111 A HA 0.704 5.025 4.320 0.001 0.000 0.301 111 A C 0.683 178.283 177.584 0.027 0.000 1.076 111 A CA 0.269 52.336 52.037 0.050 0.000 1.004 111 A CB -0.851 18.171 19.000 0.037 0.000 1.152 111 A HN 1.430 nan 8.150 nan 0.000 0.531 112 G N 0.026 108.833 108.800 0.011 0.000 2.422 112 G HA2 -0.041 3.920 3.960 0.001 0.000 0.607 112 G HA3 -0.041 3.920 3.960 0.001 0.000 0.607 112 G C -0.263 174.628 174.900 -0.015 0.000 1.270 112 G CA -0.432 44.662 45.100 -0.009 0.000 0.992 112 G HN 0.653 nan 8.290 nan 0.000 0.499 113 K N 0.722 121.118 120.400 -0.006 0.000 2.484 113 K HA 0.289 4.610 4.320 0.001 0.000 0.280 113 K C 0.110 176.716 176.600 0.011 0.000 1.013 113 K CA 0.899 57.196 56.287 0.017 0.000 1.029 113 K CB -0.036 32.477 32.500 0.021 0.000 0.902 113 K HN 0.594 nan 8.250 nan 0.000 0.481 114 D N 2.438 122.842 120.400 0.007 0.000 2.689 114 D HA -0.138 4.503 4.640 0.001 0.000 0.237 114 D C -0.407 175.864 176.300 -0.048 0.000 1.148 114 D CA 1.662 55.642 54.000 -0.032 0.000 0.656 114 D CB -1.359 39.438 40.800 -0.006 0.000 1.050 114 D HN 0.750 nan 8.370 nan 0.000 0.426 115 T N -2.684 111.834 114.554 -0.060 0.000 3.483 115 T HA 0.174 4.525 4.350 0.001 0.000 0.258 115 T C 0.213 174.873 174.700 -0.067 0.000 1.013 115 T CA -0.795 61.282 62.100 -0.038 0.000 1.078 115 T CB 0.364 69.232 68.868 -0.000 0.000 1.111 115 T HN -0.040 nan 8.240 nan 0.000 0.538 116 N N 0.864 119.426 118.700 -0.230 0.000 2.530 116 N HA 0.505 5.246 4.740 0.001 0.000 0.273 116 N C 0.699 176.173 175.510 -0.061 0.000 1.173 116 N CA 0.171 53.036 53.050 -0.307 0.000 0.967 116 N CB 1.848 39.741 38.487 -0.991 0.000 1.109 116 N HN 0.597 nan 8.380 nan 0.000 0.453 117 G N 0.027 108.919 108.800 0.153 0.000 2.710 117 G HA2 0.050 4.011 3.960 0.001 0.000 0.198 117 G HA3 0.050 4.011 3.960 0.001 0.000 0.198 117 G C 0.462 175.597 174.900 0.391 0.000 1.797 117 G CA 0.025 45.294 45.100 0.281 0.000 0.759 117 G HN 0.530 nan 8.290 nan 0.000 0.808 118 S N -0.744 115.160 115.700 0.340 0.000 2.649 118 S HA 0.308 4.779 4.470 0.001 0.000 0.246 118 S C 0.574 175.555 174.600 0.635 0.000 1.057 118 S CA -0.151 58.364 58.200 0.525 0.000 1.051 118 S CB 0.332 63.867 63.200 0.558 0.000 1.018 118 S HN 0.374 nan 8.310 nan 0.000 0.569 119 Q N 1.214 121.255 119.800 0.401 0.000 2.327 119 Q HA 0.556 4.897 4.340 0.001 0.000 0.254 119 Q C -0.826 175.425 176.000 0.418 0.000 0.952 119 Q CA -0.206 55.781 55.803 0.306 0.000 0.884 119 Q CB 0.685 29.538 28.738 0.192 0.000 1.224 119 Q HN 0.640 nan 8.270 nan 0.000 0.422 120 F N -0.120 120.036 119.950 0.344 0.000 2.664 120 F HA 0.791 5.318 4.527 0.001 0.000 0.317 120 F C -1.348 174.672 175.800 0.367 0.000 1.108 120 F CA -1.636 56.580 58.000 0.359 0.000 0.957 120 F CB 1.047 40.269 39.000 0.371 0.000 1.365 120 F HN 0.412 nan 8.300 nan 0.000 0.475 121 F N -0.418 119.689 119.950 0.261 0.000 2.626 121 F HA 0.859 5.386 4.527 0.001 0.000 0.311 121 F C -1.815 174.121 175.800 0.227 0.000 1.088 121 F CA -2.079 55.992 58.000 0.120 0.000 0.949 121 F CB 1.465 40.422 39.000 -0.072 0.000 1.322 121 F HN 0.472 nan 8.300 nan 0.000 0.461 122 I N 1.994 122.755 120.570 0.318 0.000 2.389 122 I HA 0.374 4.544 4.170 0.001 0.000 0.288 122 I C -0.134 176.101 176.117 0.197 0.000 0.999 122 I CA -0.832 60.585 61.300 0.195 0.000 1.129 122 I CB 2.346 40.511 38.000 0.275 0.000 1.288 122 I HN 0.854 nan 8.210 nan 0.000 0.444 123 T N 0.376 115.042 114.554 0.187 0.000 2.913 123 T HA 0.185 4.536 4.350 0.001 0.000 0.297 123 T C 0.897 175.695 174.700 0.164 0.000 1.029 123 T CA -0.262 61.961 62.100 0.205 0.000 1.104 123 T CB 1.200 70.220 68.868 0.254 0.000 0.964 123 T HN 0.776 nan 8.240 nan 0.000 0.532 124 T N -1.579 113.067 114.554 0.153 0.000 3.044 124 T HA 0.430 4.781 4.350 0.001 0.000 0.260 124 T C 0.513 175.310 174.700 0.162 0.000 1.019 124 T CA 0.117 62.300 62.100 0.138 0.000 0.921 124 T CB -0.542 68.392 68.868 0.111 0.000 1.053 124 T HN 1.039 nan 8.240 nan 0.000 0.533 125 V N -2.658 117.373 119.914 0.195 0.000 3.206 125 V HA 0.617 4.738 4.120 0.001 0.000 0.305 125 V C -0.764 175.432 176.094 0.170 0.000 1.257 125 V CA -1.904 60.510 62.300 0.191 0.000 1.057 125 V CB 1.876 33.837 31.823 0.230 0.000 1.075 125 V HN 0.196 nan 8.190 nan 0.000 0.443 126 K N 1.357 121.840 120.400 0.137 0.000 2.412 126 K HA 0.407 4.728 4.320 0.001 0.000 0.281 126 K C 0.084 176.653 176.600 -0.051 0.000 1.027 126 K CA 0.699 57.027 56.287 0.067 0.000 0.989 126 K CB 0.695 33.239 32.500 0.073 0.000 0.935 126 K HN 1.148 nan 8.250 nan 0.000 0.475 127 T N 1.719 116.121 114.554 -0.254 0.000 3.401 127 T HA 0.363 4.713 4.350 0.001 0.000 0.341 127 T C 0.830 175.043 174.700 -0.813 0.000 1.674 127 T CA -0.480 61.065 62.100 -0.926 0.000 1.600 127 T CB 1.223 69.568 68.868 -0.871 0.000 0.974 127 T HN 0.523 nan 8.240 nan 0.000 0.672 128 A N 1.666 124.272 122.820 -0.357 0.000 2.024 128 A HA -0.004 4.317 4.320 0.001 0.000 0.220 128 A C 1.730 179.264 177.584 -0.083 0.000 1.164 128 A CA 1.239 53.196 52.037 -0.133 0.000 0.643 128 A CB -1.051 17.967 19.000 0.030 0.000 0.806 128 A HN 1.070 nan 8.150 nan 0.000 0.451 129 W N -0.810 120.470 121.300 -0.033 0.000 2.611 129 W HA 0.137 4.798 4.660 0.001 0.000 0.251 129 W C 0.895 177.396 176.519 -0.031 0.000 1.265 129 W CA 0.605 57.926 57.345 -0.040 0.000 1.295 129 W CB -0.577 28.848 29.460 -0.058 0.000 1.129 129 W HN 0.141 nan 8.180 nan 0.000 0.630 130 L N 0.937 121.897 121.223 -0.439 0.000 2.585 130 L HA 0.133 4.474 4.340 0.001 0.000 0.226 130 L C 0.279 177.124 176.870 -0.043 0.000 1.113 130 L CA -0.179 54.511 54.840 -0.249 0.000 0.876 130 L CB -0.721 40.969 42.059 -0.615 0.000 1.072 130 L HN -0.238 nan 8.230 nan 0.000 0.468 131 D N 1.236 121.624 120.400 -0.020 0.000 2.458 131 D HA 0.229 4.870 4.640 0.001 0.000 0.243 131 D C 1.305 177.584 176.300 -0.035 0.000 1.146 131 D CA 1.374 55.425 54.000 0.086 0.000 0.877 131 D CB 1.155 41.952 40.800 -0.005 0.000 1.176 131 D HN 0.263 nan 8.370 nan 0.000 0.461 132 G N 2.326 111.067 108.800 -0.098 0.000 2.205 132 G HA2 -0.374 3.586 3.960 0.001 0.000 0.261 132 G HA3 -0.374 3.586 3.960 0.001 0.000 0.261 132 G C 1.039 175.323 174.900 -1.027 0.000 0.980 132 G CA 0.541 45.311 45.100 -0.549 0.000 0.632 132 G HN 0.534 nan 8.290 nan 0.000 0.533 133 K N -0.531 119.613 120.400 -0.427 0.000 2.391 133 K HA 0.209 4.530 4.320 0.001 0.000 0.197 133 K C 0.253 176.777 176.600 -0.126 0.000 1.087 133 K CA -0.007 56.075 56.287 -0.342 0.000 1.012 133 K CB 0.577 32.983 32.500 -0.157 0.000 0.925 133 K HN 0.506 nan 8.250 nan 0.000 0.547 134 H N 0.382 119.700 119.070 0.413 0.000 2.667 134 H HA 0.222 4.779 4.556 0.002 0.000 0.353 134 H C -0.918 174.755 175.328 0.575 0.000 1.072 134 H CA -0.763 55.613 56.048 0.547 0.000 1.214 134 H CB 2.283 32.411 29.762 0.612 0.000 1.600 134 H HN -0.247 nan 8.280 nan 0.000 0.527 135 V N 4.401 124.584 119.914 0.448 0.000 2.439 135 V HA 0.012 4.133 4.120 0.001 0.000 0.271 135 V C 0.537 176.787 176.094 0.260 0.000 1.040 135 V CA -0.360 62.062 62.300 0.203 0.000 1.002 135 V CB 0.690 32.501 31.823 -0.020 0.000 1.000 135 V HN 0.398 nan 8.190 nan 0.000 0.477 136 V N 7.149 127.138 119.914 0.124 0.000 2.498 136 V HA 0.287 4.407 4.120 0.001 0.000 0.279 136 V C 0.472 176.700 176.094 0.224 0.000 1.048 136 V CA 0.088 62.400 62.300 0.019 0.000 0.967 136 V CB 0.814 32.516 31.823 -0.202 0.000 0.988 136 V HN 0.934 nan 8.190 nan 0.000 0.473 137 F N 1.471 121.448 119.950 0.044 0.000 2.915 137 F HA 0.803 5.331 4.527 0.002 0.000 0.347 137 F C 0.431 176.241 175.800 0.017 0.000 1.104 137 F CA -0.139 57.908 58.000 0.079 0.000 1.126 137 F CB 0.073 39.044 39.000 -0.048 0.000 1.145 137 F HN 0.589 nan 8.300 nan 0.000 0.541 138 G N 0.994 109.515 108.800 -0.465 0.000 2.550 138 G HA2 0.544 4.505 3.960 0.001 0.000 0.293 138 G HA3 0.544 4.505 3.960 0.001 0.000 0.293 138 G C -2.125 172.442 174.900 -0.555 0.000 1.402 138 G CA -0.756 43.912 45.100 -0.719 0.000 0.784 138 G HN 0.404 nan 8.290 nan 0.000 0.482 139 K N -1.338 118.678 120.400 -0.641 0.000 2.536 139 K HA 0.702 5.023 4.320 0.001 0.000 0.269 139 K C -1.345 175.035 176.600 -0.368 0.000 0.965 139 K CA -0.901 54.990 56.287 -0.659 0.000 0.860 139 K CB 2.103 33.904 32.500 -1.163 0.000 1.423 139 K HN 0.393 nan 8.250 nan 0.000 0.438 140 V N 3.720 123.458 119.914 -0.294 0.000 2.479 140 V HA 0.048 4.168 4.120 0.001 0.000 0.281 140 V C 1.108 177.053 176.094 -0.248 0.000 1.031 140 V CA -0.077 62.058 62.300 -0.275 0.000 1.038 140 V CB 0.463 32.146 31.823 -0.234 0.000 0.981 140 V HN 0.707 nan 8.190 nan 0.000 0.478 141 L N 3.177 124.266 121.223 -0.225 0.000 2.253 141 L HA 0.356 4.697 4.340 0.001 0.000 0.205 141 L C 0.981 177.774 176.870 -0.128 0.000 1.078 141 L CA 0.689 55.448 54.840 -0.136 0.000 0.805 141 L CB 0.251 42.269 42.059 -0.069 0.000 0.963 141 L HN 0.664 nan 8.230 nan 0.000 0.459 142 E N -1.002 119.097 120.200 -0.169 0.000 2.331 142 E HA 0.432 4.783 4.350 0.001 0.000 0.275 142 E C -0.286 176.214 176.600 -0.167 0.000 0.895 142 E CA 0.160 56.479 56.400 -0.135 0.000 0.753 142 E CB 1.952 31.587 29.700 -0.108 0.000 1.216 142 E HN 0.121 nan 8.360 nan 0.000 0.434 143 G N 3.979 112.705 108.800 -0.123 0.000 2.138 143 G HA2 -0.198 3.763 3.960 0.001 0.000 0.193 143 G HA3 -0.198 3.763 3.960 0.001 0.000 0.193 143 G C 0.768 175.602 174.900 -0.109 0.000 0.998 143 G CA 0.220 45.248 45.100 -0.120 0.000 0.668 143 G HN 0.459 nan 8.290 nan 0.000 0.516 144 M N 1.069 120.614 119.600 -0.092 0.000 2.213 144 M HA -0.034 4.447 4.480 0.001 0.000 0.263 144 M C 2.574 178.850 176.300 -0.040 0.000 1.062 144 M CA 2.088 57.349 55.300 -0.064 0.000 1.105 144 M CB -0.744 31.832 32.600 -0.041 0.000 1.385 144 M HN 0.660 nan 8.290 nan 0.000 0.417 145 E N 0.268 120.446 120.200 -0.036 0.000 2.204 145 E HA -0.104 4.247 4.350 0.001 0.000 0.194 145 E C 1.760 178.344 176.600 -0.027 0.000 0.989 145 E CA 1.741 58.127 56.400 -0.024 0.000 0.824 145 E CB -1.103 28.585 29.700 -0.020 0.000 0.756 145 E HN 0.495 nan 8.360 nan 0.000 0.477 146 V N -1.181 118.711 119.914 -0.038 0.000 2.878 146 V HA -0.035 4.086 4.120 0.001 0.000 0.250 146 V C 2.424 178.489 176.094 -0.047 0.000 1.075 146 V CA 0.547 62.827 62.300 -0.033 0.000 1.096 146 V CB -0.353 31.454 31.823 -0.026 0.000 0.724 146 V HN 0.038 nan 8.190 nan 0.000 0.467 147 V N 0.953 120.835 119.914 -0.054 0.000 2.343 147 V HA -0.227 3.894 4.120 0.001 0.000 0.247 147 V C 2.951 179.021 176.094 -0.039 0.000 1.051 147 V CA 2.687 64.954 62.300 -0.055 0.000 1.036 147 V CB -0.919 30.886 31.823 -0.030 0.000 0.654 147 V HN 0.479 nan 8.190 nan 0.000 0.451 148 R N -0.199 120.290 120.500 -0.020 0.000 2.152 148 R HA -0.126 4.215 4.340 0.001 0.000 0.232 148 R C 2.372 178.665 176.300 -0.010 0.000 1.117 148 R CA 1.181 57.278 56.100 -0.005 0.000 0.981 148 R CB -0.229 30.073 30.300 0.004 0.000 0.870 148 R HN 0.522 nan 8.270 nan 0.000 0.451 149 K N -0.078 120.310 120.400 -0.019 0.000 2.097 149 K HA -0.075 4.246 4.320 0.001 0.000 0.205 149 K C 1.959 178.542 176.600 -0.028 0.000 1.050 149 K CA 1.198 57.475 56.287 -0.017 0.000 0.938 149 K CB 0.041 32.532 32.500 -0.015 0.000 0.718 149 K HN -0.002 nan 8.250 nan 0.000 0.442 150 V N 1.648 121.526 119.914 -0.059 0.000 2.427 150 V HA -0.215 3.906 4.120 0.001 0.000 0.248 150 V C 2.275 178.335 176.094 -0.056 0.000 1.051 150 V CA 1.669 63.917 62.300 -0.087 0.000 1.048 150 V CB -0.390 31.307 31.823 -0.210 0.000 0.666 150 V HN 0.385 nan 8.190 nan 0.000 0.456 151 E N 1.060 121.236 120.200 -0.040 0.000 2.118 151 E HA -0.235 4.116 4.350 0.001 0.000 0.195 151 E C 2.027 178.634 176.600 0.012 0.000 0.992 151 E CA 1.723 58.120 56.400 -0.005 0.000 0.804 151 E CB -0.064 29.645 29.700 0.014 0.000 0.741 151 E HN 0.742 nan 8.360 nan 0.000 0.458 152 S N -0.380 115.325 115.700 0.008 0.000 2.593 152 S HA 0.048 4.519 4.470 0.001 0.000 0.217 152 S C 0.576 175.184 174.600 0.013 0.000 0.966 152 S CA -0.204 58.005 58.200 0.015 0.000 0.914 152 S CB 0.105 63.313 63.200 0.014 0.000 0.776 152 S HN 0.017 nan 8.310 nan 0.000 0.523 153 T N 3.278 117.837 114.554 0.009 0.000 2.918 153 T HA 0.187 4.538 4.350 0.001 0.000 0.302 153 T C 0.108 174.821 174.700 0.021 0.000 1.045 153 T CA -0.321 61.788 62.100 0.014 0.000 1.114 153 T CB 0.502 69.377 68.868 0.012 0.000 0.965 153 T HN 0.280 nan 8.240 nan 0.000 0.540 154 K N 2.351 122.764 120.400 0.022 0.000 2.448 154 K HA 0.260 4.581 4.320 0.001 0.000 0.278 154 K C 0.719 177.337 176.600 0.029 0.000 1.009 154 K CA -0.102 56.200 56.287 0.025 0.000 0.995 154 K CB 0.303 32.817 32.500 0.023 0.000 0.917 154 K HN 0.796 nan 8.250 nan 0.000 0.481 155 T N -1.026 113.547 114.554 0.031 0.000 2.924 155 T HA 0.266 4.617 4.350 0.001 0.000 0.291 155 T C -0.220 174.500 174.700 0.033 0.000 1.045 155 T CA -1.202 60.919 62.100 0.035 0.000 1.015 155 T CB 1.449 70.341 68.868 0.039 0.000 1.103 155 T HN 0.569 nan 8.240 nan 0.000 0.496 156 D N 0.380 120.801 120.400 0.035 0.000 2.376 156 D HA 0.184 4.824 4.640 0.001 0.000 0.268 156 D C 1.512 177.831 176.300 0.030 0.000 1.252 156 D CA -0.193 53.825 54.000 0.031 0.000 1.041 156 D CB -0.189 40.630 40.800 0.032 0.000 1.109 156 D HN 0.565 nan 8.370 nan 0.000 0.552 157 S N -2.068 113.648 115.700 0.026 0.000 2.607 157 S HA 0.008 4.479 4.470 0.001 0.000 0.224 157 S C 1.372 175.989 174.600 0.028 0.000 0.969 157 S CA -0.023 58.191 58.200 0.024 0.000 0.927 157 S CB -0.179 63.032 63.200 0.018 0.000 0.772 157 S HN 0.289 nan 8.310 nan 0.000 0.533 158 R N 1.296 121.817 120.500 0.034 0.000 2.427 158 R HA 0.257 4.598 4.340 0.001 0.000 0.262 158 R C -0.309 176.021 176.300 0.050 0.000 0.943 158 R CA 0.054 56.178 56.100 0.041 0.000 1.081 158 R CB -0.519 29.808 30.300 0.044 0.000 1.166 158 R HN 0.244 nan 8.270 nan 0.000 0.534 159 D N -0.408 120.020 120.400 0.047 0.000 3.012 159 D HA -0.229 4.412 4.640 0.001 0.000 0.222 159 D C -0.353 175.977 176.300 0.049 0.000 1.167 159 D CA 0.962 54.991 54.000 0.049 0.000 0.854 159 D CB -0.638 40.194 40.800 0.054 0.000 1.107 159 D HN 0.313 nan 8.370 nan 0.000 0.421 160 K N 1.069 121.503 120.400 0.057 0.000 2.227 160 K HA 0.370 4.691 4.320 0.001 0.000 0.280 160 K C -2.692 173.944 176.600 0.061 0.000 1.041 160 K CA -1.643 54.685 56.287 0.069 0.000 0.905 160 K CB 1.301 33.847 32.500 0.077 0.000 1.068 160 K HN -0.286 nan 8.250 nan 0.000 0.470 161 P HA -0.089 nan 4.420 nan 0.000 0.262 161 P C 0.315 177.648 177.300 0.055 0.000 1.182 161 P CA 0.320 63.455 63.100 0.059 0.000 0.761 161 P CB 0.484 32.227 31.700 0.071 0.000 0.795 162 L N 1.724 122.973 121.223 0.044 0.000 2.156 162 L HA -0.045 4.296 4.340 0.001 0.000 0.208 162 L C 1.034 177.929 176.870 0.041 0.000 1.095 162 L CA 1.405 56.269 54.840 0.040 0.000 0.770 162 L CB -0.376 41.702 42.059 0.032 0.000 0.914 162 L HN 0.357 nan 8.230 nan 0.000 0.439 163 K N 0.460 120.886 120.400 0.043 0.000 2.185 163 K HA 0.208 4.529 4.320 0.001 0.000 0.269 163 K C -0.886 175.749 176.600 0.059 0.000 0.987 163 K CA -0.853 55.461 56.287 0.045 0.000 0.865 163 K CB 1.397 33.920 32.500 0.038 0.000 1.090 163 K HN -0.165 nan 8.250 nan 0.000 0.450 164 D N 1.800 122.239 120.400 0.065 0.000 2.458 164 D HA 0.016 4.657 4.640 0.001 0.000 0.243 164 D C -0.483 175.877 176.300 0.101 0.000 1.146 164 D CA 0.116 54.167 54.000 0.085 0.000 0.877 164 D CB 0.866 41.713 40.800 0.078 0.000 1.176 164 D HN 0.019 nan 8.370 nan 0.000 0.461 165 V N 4.814 124.813 119.914 0.142 0.000 2.333 165 V HA 0.251 4.372 4.120 0.001 0.000 0.274 165 V C 0.200 176.448 176.094 0.257 0.000 1.028 165 V CA -0.687 61.717 62.300 0.173 0.000 0.851 165 V CB 0.954 32.875 31.823 0.162 0.000 1.000 165 V HN 0.334 nan 8.190 nan 0.000 0.456 166 I N 5.499 126.189 120.570 0.199 0.000 2.493 166 I HA 0.456 4.627 4.170 0.001 0.000 0.298 166 I C 0.130 176.351 176.117 0.174 0.000 0.998 166 I CA -0.789 60.611 61.300 0.167 0.000 1.137 166 I CB 2.238 40.299 38.000 0.102 0.000 1.310 166 I HN 0.444 nan 8.210 nan 0.000 0.445 167 I N 5.048 125.684 120.570 0.109 0.000 2.311 167 I HA 0.125 4.296 4.170 0.001 0.000 0.297 167 I C 1.409 177.527 176.117 0.002 0.000 1.131 167 I CA -0.000 61.303 61.300 0.006 0.000 1.289 167 I CB 0.982 38.819 38.000 -0.272 0.000 1.446 167 I HN 0.728 nan 8.210 nan 0.000 0.524 168 A N 4.278 127.130 122.820 0.054 0.000 2.014 168 A HA -0.046 4.275 4.320 0.001 0.000 0.218 168 A C 0.660 178.272 177.584 0.046 0.000 1.163 168 A CA 1.181 53.249 52.037 0.052 0.000 0.652 168 A CB -0.073 18.970 19.000 0.072 0.000 0.808 168 A HN 0.670 nan 8.150 nan 0.000 0.449 169 D N -3.030 117.407 120.400 0.062 0.000 2.623 169 D HA 0.507 5.148 4.640 0.001 0.000 0.241 169 D C -1.276 175.033 176.300 0.016 0.000 1.241 169 D CA 0.163 54.205 54.000 0.071 0.000 0.788 169 D CB 1.710 42.618 40.800 0.179 0.000 1.413 169 D HN 0.521 nan 8.370 nan 0.000 0.429 170 C N 0.440 119.645 119.300 -0.158 0.000 3.307 170 C HA 1.098 5.559 4.460 0.001 0.000 0.333 170 C C -0.055 174.552 174.990 -0.638 0.000 1.291 170 C CA -0.135 58.613 59.018 -0.451 0.000 1.273 170 C CB 1.102 28.733 27.740 -0.183 0.000 1.580 170 C HN 0.869 nan 8.230 nan 0.000 0.481 171 G N 0.718 108.978 108.800 -0.899 0.000 2.441 171 G HA2 0.593 4.554 3.960 0.001 0.000 0.294 171 G HA3 0.593 4.554 3.960 0.001 0.000 0.294 171 G C -2.268 172.528 174.900 -0.173 0.000 1.393 171 G CA -0.552 44.311 45.100 -0.394 0.000 0.796 171 G HN 1.080 nan 8.290 nan 0.000 0.494 172 K N -0.335 120.084 120.400 0.033 0.000 2.156 172 K HA 0.744 5.065 4.320 0.001 0.000 0.254 172 K C -1.154 175.544 176.600 0.163 0.000 0.950 172 K CA -0.749 55.590 56.287 0.086 0.000 0.849 172 K CB 1.478 33.998 32.500 0.034 0.000 1.100 172 K HN 0.370 nan 8.250 nan 0.000 0.434 173 I N 2.816 123.478 120.570 0.153 0.000 2.439 173 I HA 0.140 4.311 4.170 0.001 0.000 0.285 173 I C -0.405 175.767 176.117 0.091 0.000 1.021 173 I CA -0.841 60.536 61.300 0.129 0.000 1.091 173 I CB 1.937 40.020 38.000 0.139 0.000 1.242 173 I HN 0.697 nan 8.210 nan 0.000 0.439 174 E N 4.233 124.475 120.200 0.070 0.000 2.415 174 E HA 0.211 4.562 4.350 0.001 0.000 0.262 174 E C -1.080 175.563 176.600 0.071 0.000 1.038 174 E CA 0.217 56.652 56.400 0.057 0.000 0.921 174 E CB 0.927 30.652 29.700 0.043 0.000 0.950 174 E HN 0.280 nan 8.360 nan 0.000 0.438 175 V N 5.050 125.009 119.914 0.075 0.000 2.409 175 V HA 0.116 4.237 4.120 0.001 0.000 0.291 175 V C 0.474 176.621 176.094 0.088 0.000 1.020 175 V CA -0.579 61.790 62.300 0.114 0.000 0.848 175 V CB 1.583 33.489 31.823 0.137 0.000 0.990 175 V HN 0.743 nan 8.190 nan 0.000 0.430 176 E N 2.766 123.017 120.200 0.084 0.000 2.230 176 E HA 0.068 4.418 4.350 0.001 0.000 0.192 176 E C 0.070 176.712 176.600 0.070 0.000 0.987 176 E CA 0.463 56.900 56.400 0.061 0.000 0.841 176 E CB 0.324 30.050 29.700 0.045 0.000 0.783 176 E HN 0.382 nan 8.360 nan 0.000 0.481 177 K N 1.292 121.755 120.400 0.107 0.000 2.613 177 K HA 0.390 4.711 4.320 0.001 0.000 0.248 177 K C -2.754 173.951 176.600 0.175 0.000 0.959 177 K CA -2.184 54.170 56.287 0.112 0.000 0.855 177 K CB 2.022 34.582 32.500 0.100 0.000 1.143 177 K HN -0.160 nan 8.250 nan 0.000 0.437 178 P HA 0.005 nan 4.420 nan 0.000 0.265 178 P C -0.763 176.600 177.300 0.104 0.000 1.187 178 P CA 0.233 63.350 63.100 0.027 0.000 0.766 178 P CB 0.163 31.859 31.700 -0.006 0.000 0.820 179 F N 0.180 120.156 119.950 0.044 0.000 2.588 179 F HA 0.818 5.346 4.527 0.002 0.000 0.314 179 F C -0.571 175.267 175.800 0.064 0.000 1.069 179 F CA -1.929 56.095 58.000 0.040 0.000 0.931 179 F CB 0.876 39.890 39.000 0.023 0.000 1.260 179 F HN 0.271 nan 8.300 nan 0.000 0.465 180 A N 3.162 126.106 122.820 0.207 0.000 2.340 180 A HA 0.662 4.983 4.320 0.001 0.000 0.268 180 A C 0.144 177.854 177.584 0.210 0.000 1.100 180 A CA -0.748 51.367 52.037 0.131 0.000 0.803 180 A CB 0.063 19.116 19.000 0.089 0.000 1.043 180 A HN 0.961 nan 8.150 nan 0.000 0.488 181 I N -0.247 120.417 120.570 0.157 0.000 2.945 181 I HA 0.550 4.721 4.170 0.001 0.000 0.292 181 I C 0.776 176.957 176.117 0.106 0.000 1.093 181 I CA -0.663 60.738 61.300 0.168 0.000 1.336 181 I CB 0.675 38.770 38.000 0.158 0.000 1.435 181 I HN 0.701 nan 8.210 nan 0.000 0.593 182 A N 4.639 127.514 122.820 0.091 0.000 2.566 182 A HA 0.137 4.458 4.320 0.001 0.000 0.245 182 A C 0.241 177.847 177.584 0.036 0.000 1.056 182 A CA -0.031 52.039 52.037 0.055 0.000 0.757 182 A CB -0.221 18.807 19.000 0.046 0.000 0.979 182 A HN 0.692 nan 8.150 nan 0.000 0.508 183 K N 3.430 123.843 120.400 0.022 0.000 2.449 183 K HA 0.698 5.019 4.320 0.001 0.000 0.257 183 K C -0.837 175.759 176.600 -0.008 0.000 0.989 183 K CA -0.441 55.847 56.287 0.002 0.000 0.916 183 K CB 1.862 34.366 32.500 0.007 0.000 1.136 183 K HN 0.700 nan 8.250 nan 0.000 0.439 184 E N 0.000 120.185 120.200 -0.025 0.000 2.725 184 E HA 0.000 4.351 4.350 0.001 0.000 0.291 184 E CA 0.000 56.383 56.400 -0.029 0.000 0.976 184 E CB 0.000 29.693 29.700 -0.012 0.000 0.812 184 E HN 0.000 nan 8.360 nan 0.000 0.440