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 1hqq_1_D DATA FIRST_RESID 16 DATA SEQUENCE GITGTWYNQL GSTFIVTAGA DGALTGTYES AVGNAESRYV LTGRYDSAPA DATA SEQUENCE TDGSGTALGW TVAWKNNYRN AHSATTWSGQ YVGGAEARIN TQWLLTSGTT DATA SEQUENCE EANAWKSTLV GHDTFTKVK 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 16 G HA2 0.000 nan 3.960 nan 0.000 0.244 16 G HA3 0.000 4.046 3.960 0.143 0.000 0.244 16 G C 0.000 174.777 174.900 -0.206 0.000 0.946 16 G CA 0.000 45.056 45.100 -0.073 0.000 0.502 17 I N 1.777 122.087 120.570 -0.434 0.000 2.480 17 I HA 0.060 4.316 4.170 0.143 0.000 0.251 17 I C 1.186 177.261 176.117 -0.069 0.000 1.124 17 I CA 0.804 61.901 61.300 -0.339 0.000 1.444 17 I CB -0.171 37.447 38.000 -0.637 0.000 1.098 17 I HN -0.050 nan 8.210 nan 0.000 0.428 18 T N 1.987 116.433 114.554 -0.180 0.000 2.908 18 T HA 0.390 4.825 4.350 0.143 0.000 0.301 18 T C 0.330 174.941 174.700 -0.148 0.000 1.019 18 T CA 0.889 62.885 62.100 -0.174 0.000 1.152 18 T CB 0.557 69.326 68.868 -0.165 0.000 0.966 18 T HN 0.684 nan 8.240 nan 0.000 0.540 19 G N 2.578 111.253 108.800 -0.208 0.000 2.325 19 G HA2 0.188 4.234 3.960 0.143 0.000 0.285 19 G HA3 0.188 4.234 3.960 0.143 0.000 0.285 19 G C -0.838 173.840 174.900 -0.370 0.000 1.303 19 G CA -0.946 43.984 45.100 -0.282 0.000 0.970 19 G HN 0.696 nan 8.290 nan 0.000 0.490 20 T N 0.695 114.968 114.554 -0.467 0.000 2.795 20 T HA 0.604 5.040 4.350 0.143 0.000 0.282 20 T C -1.010 173.240 174.700 -0.749 0.000 0.980 20 T CA 0.265 62.048 62.100 -0.529 0.000 1.012 20 T CB 0.852 69.449 68.868 -0.452 0.000 0.936 20 T HN 0.464 nan 8.240 nan 0.000 0.457 21 W N 1.860 122.830 121.300 -0.549 0.000 2.781 21 W HA 0.637 5.381 4.660 0.141 0.000 0.345 21 W C -1.178 175.134 176.519 -0.345 0.000 1.085 21 W CA -0.904 56.271 57.345 -0.283 0.000 1.198 21 W CB 1.229 30.749 29.460 0.100 0.000 1.423 21 W HN 0.554 nan 8.180 nan 0.000 0.532 22 Y N 2.338 122.939 120.300 0.503 0.000 2.425 22 Y HA 0.331 4.966 4.550 0.142 0.000 0.344 22 Y C 0.461 176.548 175.900 0.312 0.000 0.969 22 Y CA -1.334 56.966 58.100 0.334 0.000 1.052 22 Y CB 1.244 39.800 38.460 0.160 0.000 1.215 22 Y HN 0.413 nan 8.280 nan 0.000 0.451 23 N N 0.497 119.359 118.700 0.270 0.000 2.604 23 N HA 0.204 5.029 4.740 0.143 0.000 0.297 23 N C 0.027 175.559 175.510 0.038 0.000 1.266 23 N CA -0.662 52.331 53.050 -0.095 0.000 0.961 23 N CB 0.657 38.888 38.487 -0.427 0.000 1.166 23 N HN 0.723 nan 8.380 nan 0.000 0.601 24 Q N -0.786 119.012 119.800 -0.004 0.000 2.425 24 Q HA 0.260 4.686 4.340 0.143 0.000 0.204 24 Q C 1.326 177.352 176.000 0.044 0.000 0.933 24 Q CA 0.342 56.167 55.803 0.038 0.000 0.939 24 Q CB 0.062 28.825 28.738 0.041 0.000 1.044 24 Q HN 0.508 nan 8.270 nan 0.000 0.513 25 L N -1.195 120.059 121.223 0.051 0.000 2.307 25 L HA 0.120 4.546 4.340 0.143 0.000 0.211 25 L C 1.145 178.053 176.870 0.064 0.000 1.099 25 L CA 0.829 55.705 54.840 0.059 0.000 0.816 25 L CB 0.294 42.396 42.059 0.072 0.000 0.952 25 L HN 0.405 nan 8.230 nan 0.000 0.455 26 G N -0.779 108.073 108.800 0.085 0.000 2.148 26 G HA2 -0.167 3.879 3.960 0.143 0.000 0.120 26 G HA3 -0.167 3.879 3.960 0.143 0.000 0.120 26 G C -0.022 174.946 174.900 0.114 0.000 1.034 26 G CA -0.236 44.916 45.100 0.086 0.000 0.710 26 G HN 0.160 nan 8.290 nan 0.000 0.495 27 S N 0.082 115.865 115.700 0.138 0.000 2.593 27 S HA 0.822 5.378 4.470 0.143 0.000 0.297 27 S C 0.037 174.679 174.600 0.070 0.000 1.112 27 S CA -0.223 58.034 58.200 0.094 0.000 1.043 27 S CB 1.884 65.168 63.200 0.140 0.000 1.054 27 S HN 0.359 nan 8.310 nan 0.000 0.516 28 T N 2.665 117.181 114.554 -0.064 0.000 2.807 28 T HA 0.488 4.924 4.350 0.143 0.000 0.279 28 T C -1.286 173.261 174.700 -0.256 0.000 0.993 28 T CA -0.331 61.727 62.100 -0.070 0.000 0.970 28 T CB 0.569 69.442 68.868 0.008 0.000 0.950 28 T HN 0.434 nan 8.240 nan 0.000 0.441 29 F N 4.783 124.498 119.950 -0.390 0.000 2.403 29 F HA 0.636 5.247 4.527 0.141 0.000 0.355 29 F C -1.184 174.432 175.800 -0.307 0.000 1.119 29 F CA -1.752 55.980 58.000 -0.445 0.000 1.007 29 F CB 0.264 38.934 39.000 -0.551 0.000 1.194 29 F HN 0.435 nan 8.300 nan 0.000 0.443 30 I N 7.674 127.929 120.570 -0.525 0.000 2.330 30 I HA 0.479 4.734 4.170 0.143 0.000 0.289 30 I C -0.779 174.912 176.117 -0.712 0.000 1.001 30 I CA -0.901 60.078 61.300 -0.535 0.000 1.193 30 I CB 1.434 39.259 38.000 -0.291 0.000 1.345 30 I HN 0.435 nan 8.210 nan 0.000 0.461 31 V N 5.285 124.713 119.914 -0.810 0.000 3.078 31 V HA 0.610 4.815 4.120 0.143 0.000 0.311 31 V C -0.601 175.242 176.094 -0.418 0.000 1.138 31 V CA -0.053 61.817 62.300 -0.717 0.000 1.007 31 V CB 2.850 33.983 31.823 -1.151 0.000 1.045 31 V HN 0.732 nan 8.190 nan 0.000 0.432 32 T N 4.513 118.884 114.554 -0.305 0.000 2.841 32 T HA 0.714 5.150 4.350 0.143 0.000 0.285 32 T C -0.465 174.120 174.700 -0.191 0.000 0.991 32 T CA 0.049 62.022 62.100 -0.213 0.000 0.966 32 T CB 1.376 70.156 68.868 -0.146 0.000 0.962 32 T HN 1.105 nan 8.240 nan 0.000 0.438 33 A N 2.768 125.459 122.820 -0.215 0.000 2.252 33 A HA 0.740 5.146 4.320 0.143 0.000 0.309 33 A C 0.777 178.356 177.584 -0.008 0.000 1.285 33 A CA -0.599 51.300 52.037 -0.230 0.000 0.900 33 A CB 0.195 18.831 19.000 -0.608 0.000 1.157 33 A HN 0.931 nan 8.150 nan 0.000 0.536 34 G N 0.557 109.439 108.800 0.137 0.000 2.539 34 G HA2 0.470 4.516 3.960 0.143 0.000 0.258 34 G HA3 0.470 4.516 3.960 0.143 0.000 0.258 34 G C 1.024 176.033 174.900 0.181 0.000 1.202 34 G CA 0.110 45.282 45.100 0.120 0.000 0.851 34 G HN 1.292 nan 8.290 nan 0.000 0.556 35 A N 0.627 123.504 122.820 0.094 0.000 2.070 35 A HA -0.037 4.369 4.320 0.143 0.000 0.220 35 A C 1.821 179.419 177.584 0.022 0.000 1.159 35 A CA 1.841 53.922 52.037 0.074 0.000 0.656 35 A CB -0.142 18.880 19.000 0.037 0.000 0.800 35 A HN 0.679 nan 8.150 nan 0.000 0.453 36 D N -2.070 118.336 120.400 0.010 0.000 2.340 36 D HA 0.230 4.956 4.640 0.143 0.000 0.220 36 D C 1.101 177.338 176.300 -0.105 0.000 1.039 36 D CA 0.900 54.878 54.000 -0.037 0.000 0.866 36 D CB -0.403 40.389 40.800 -0.014 0.000 0.913 36 D HN 0.737 nan 8.370 nan 0.000 0.523 37 G N -0.169 108.524 108.800 -0.177 0.000 2.159 37 G HA2 -0.082 3.964 3.960 0.143 0.000 0.227 37 G HA3 -0.082 3.964 3.960 0.143 0.000 0.227 37 G C 0.358 175.224 174.900 -0.057 0.000 0.986 37 G CA 0.027 44.851 45.100 -0.460 0.000 0.651 37 G HN 0.774 nan 8.290 nan 0.000 0.523 38 A N 0.004 122.900 122.820 0.127 0.000 2.304 38 A HA 0.848 5.254 4.320 0.143 0.000 0.301 38 A C 0.054 177.767 177.584 0.216 0.000 1.132 38 A CA -0.235 51.893 52.037 0.151 0.000 0.819 38 A CB 0.782 19.828 19.000 0.078 0.000 1.094 38 A HN 0.814 nan 8.150 nan 0.000 0.492 39 L N 2.034 123.347 121.223 0.151 0.000 2.356 39 L HA 0.632 5.058 4.340 0.143 0.000 0.277 39 L C -0.036 176.842 176.870 0.015 0.000 0.996 39 L CA -0.410 54.465 54.840 0.058 0.000 0.822 39 L CB 2.337 44.446 42.059 0.084 0.000 1.256 39 L HN 0.943 nan 8.230 nan 0.000 0.413 40 T N -0.528 113.993 114.554 -0.054 0.000 2.916 40 T HA 0.937 5.373 4.350 0.143 0.000 0.305 40 T C -0.254 174.373 174.700 -0.122 0.000 1.119 40 T CA -0.256 61.812 62.100 -0.053 0.000 1.008 40 T CB 2.669 71.517 68.868 -0.033 0.000 1.129 40 T HN 0.902 nan 8.240 nan 0.000 0.480 41 G N 0.882 109.624 108.800 -0.097 0.000 2.399 41 G HA2 0.571 4.617 3.960 0.143 0.000 0.256 41 G HA3 0.571 4.617 3.960 0.143 0.000 0.256 41 G C -0.851 174.012 174.900 -0.062 0.000 1.236 41 G CA -0.043 44.973 45.100 -0.140 0.000 0.914 41 G HN 1.705 nan 8.290 nan 0.000 0.482 42 T N -2.744 111.771 114.554 -0.065 0.000 2.900 42 T HA 0.672 5.108 4.350 0.143 0.000 0.303 42 T C -1.768 173.014 174.700 0.136 0.000 1.142 42 T CA -0.568 61.562 62.100 0.050 0.000 1.007 42 T CB 2.394 71.276 68.868 0.023 0.000 1.156 42 T HN 1.048 nan 8.240 nan 0.000 0.490 43 Y N 1.520 121.902 120.300 0.136 0.000 2.341 43 Y HA 0.572 5.205 4.550 0.139 0.000 0.338 43 Y C -0.038 176.047 175.900 0.308 0.000 0.965 43 Y CA -0.449 57.783 58.100 0.220 0.000 1.108 43 Y CB 1.283 39.884 38.460 0.235 0.000 1.180 43 Y HN 1.005 nan 8.280 nan 0.000 0.458 44 E N 1.999 122.289 120.200 0.149 0.000 2.449 44 E HA 0.561 4.997 4.350 0.143 0.000 0.278 44 E C -1.196 175.490 176.600 0.143 0.000 0.992 44 E CA -1.179 55.352 56.400 0.218 0.000 0.807 44 E CB 1.439 31.211 29.700 0.120 0.000 1.350 44 E HN 0.499 nan 8.360 nan 0.000 0.462 45 S N 0.050 115.851 115.700 0.169 0.000 2.617 45 S HA 0.379 4.935 4.470 0.143 0.000 0.259 45 S C 1.342 175.997 174.600 0.091 0.000 1.301 45 S CA -0.114 58.162 58.200 0.126 0.000 0.984 45 S CB 1.073 64.341 63.200 0.112 0.000 0.954 45 S HN 0.806 nan 8.310 nan 0.000 0.572 46 A N 0.613 123.482 122.820 0.082 0.000 1.917 46 A HA -0.048 4.358 4.320 0.143 0.000 0.219 46 A C 2.165 179.783 177.584 0.057 0.000 1.182 46 A CA 1.979 54.061 52.037 0.076 0.000 0.633 46 A CB -1.509 17.522 19.000 0.052 0.000 0.819 46 A HN 0.791 nan 8.150 nan 0.000 0.448 47 V N -1.003 118.936 119.914 0.043 0.000 2.244 47 V HA 0.146 4.352 4.120 0.143 0.000 0.244 47 V C 2.017 178.127 176.094 0.027 0.000 1.042 47 V CA 1.713 64.029 62.300 0.026 0.000 1.006 47 V CB -1.676 30.157 31.823 0.016 0.000 0.641 47 V HN 1.402 nan 8.190 nan 0.000 0.446 48 G N 1.661 110.482 108.800 0.035 0.000 2.165 48 G HA2 -0.232 3.813 3.960 0.143 0.000 0.226 48 G HA3 -0.232 3.813 3.960 0.143 0.000 0.226 48 G C -0.143 174.759 174.900 0.002 0.000 1.035 48 G CA 0.204 45.321 45.100 0.028 0.000 0.744 48 G HN 0.922 nan 8.290 nan 0.000 0.501 49 N N -0.575 118.118 118.700 -0.011 0.000 2.424 49 N HA 0.646 5.472 4.740 0.143 0.000 0.257 49 N C 1.680 177.142 175.510 -0.081 0.000 1.250 49 N CA 0.540 53.560 53.050 -0.049 0.000 0.946 49 N CB 0.870 39.320 38.487 -0.063 0.000 1.175 49 N HN 0.680 nan 8.380 nan 0.000 0.477 50 A N 0.711 123.454 122.820 -0.128 0.000 1.903 50 A HA -0.265 4.141 4.320 0.143 0.000 0.219 50 A C 1.776 179.214 177.584 -0.243 0.000 1.191 50 A CA 1.697 53.637 52.037 -0.162 0.000 0.638 50 A CB -0.978 17.903 19.000 -0.197 0.000 0.823 50 A HN 0.882 nan 8.150 nan 0.000 0.451 51 E N -0.125 119.848 120.200 -0.379 0.000 2.409 51 E HA -0.080 4.355 4.350 0.143 0.000 0.198 51 E C 1.559 178.077 176.600 -0.136 0.000 1.024 51 E CA 0.952 57.157 56.400 -0.325 0.000 0.861 51 E CB -0.112 29.389 29.700 -0.332 0.000 0.788 51 E HN 0.765 nan 8.360 nan 0.000 0.521 52 S N 0.079 115.733 115.700 -0.077 0.000 2.568 52 S HA 0.174 4.730 4.470 0.143 0.000 0.232 52 S C 0.465 175.121 174.600 0.093 0.000 0.975 52 S CA -0.562 57.694 58.200 0.095 0.000 0.949 52 S CB 0.294 63.576 63.200 0.137 0.000 0.829 52 S HN -0.053 nan 8.310 nan 0.000 0.479 53 R N 0.819 121.229 120.500 -0.151 0.000 2.265 53 R HA 0.577 5.003 4.340 0.143 0.000 0.319 53 R C -1.737 174.383 176.300 -0.300 0.000 1.006 53 R CA -0.367 55.693 56.100 -0.067 0.000 0.880 53 R CB 0.489 30.765 30.300 -0.041 0.000 1.077 53 R HN 0.371 nan 8.270 nan 0.000 0.454 54 Y N 1.894 122.317 120.300 0.205 0.000 2.512 54 Y HA 0.339 4.972 4.550 0.140 0.000 0.348 54 Y C -0.211 175.745 175.900 0.094 0.000 0.990 54 Y CA -1.035 57.159 58.100 0.156 0.000 1.033 54 Y CB 1.741 40.307 38.460 0.177 0.000 1.259 54 Y HN 0.167 nan 8.280 nan 0.000 0.461 55 V N 4.496 124.517 119.914 0.177 0.000 2.686 55 V HA 0.287 4.493 4.120 0.143 0.000 0.295 55 V C -0.302 175.842 176.094 0.082 0.000 1.055 55 V CA -0.241 62.118 62.300 0.098 0.000 1.050 55 V CB 0.713 32.572 31.823 0.060 0.000 0.984 55 V HN 0.580 nan 8.190 nan 0.000 0.482 56 L N 2.926 124.192 121.223 0.072 0.000 2.388 56 L HA 0.981 5.407 4.340 0.143 0.000 0.264 56 L C -0.560 176.354 176.870 0.073 0.000 0.998 56 L CA -0.181 54.711 54.840 0.086 0.000 0.817 56 L CB 2.302 44.422 42.059 0.102 0.000 1.338 56 L HN 0.543 nan 8.230 nan 0.000 0.414 57 T N 0.883 115.508 114.554 0.118 0.000 2.916 57 T HA 0.931 5.367 4.350 0.143 0.000 0.305 57 T C -0.469 174.341 174.700 0.182 0.000 1.119 57 T CA 0.179 62.344 62.100 0.107 0.000 1.008 57 T CB 1.453 70.364 68.868 0.072 0.000 1.129 57 T HN 1.374 nan 8.240 nan 0.000 0.480 58 G N 2.663 111.568 108.800 0.174 0.000 2.561 58 G HA2 0.697 4.743 3.960 0.143 0.000 0.310 58 G HA3 0.697 4.743 3.960 0.143 0.000 0.310 58 G C -1.990 173.025 174.900 0.190 0.000 1.292 58 G CA -0.762 44.476 45.100 0.229 0.000 0.811 58 G HN 0.714 nan 8.290 nan 0.000 0.482 59 R N -1.183 119.446 120.500 0.214 0.000 2.774 59 R HA 0.631 5.057 4.340 0.143 0.000 0.272 59 R C -1.647 174.814 176.300 0.268 0.000 1.000 59 R CA -0.667 55.545 56.100 0.188 0.000 0.906 59 R CB 1.739 32.094 30.300 0.092 0.000 1.227 59 R HN 0.916 nan 8.270 nan 0.000 0.468 60 Y N -2.261 118.072 120.300 0.055 0.000 2.597 60 Y HA 0.423 5.059 4.550 0.143 0.000 0.340 60 Y C -0.918 175.006 175.900 0.040 0.000 1.097 60 Y CA -1.574 56.559 58.100 0.055 0.000 1.037 60 Y CB 1.044 39.527 38.460 0.039 0.000 1.305 60 Y HN 0.422 nan 8.280 nan 0.000 0.463 61 D N 1.484 121.865 120.400 -0.030 0.000 2.344 61 D HA 0.125 4.851 4.640 0.143 0.000 0.253 61 D C 0.780 176.960 176.300 -0.200 0.000 1.255 61 D CA 0.580 54.514 54.000 -0.109 0.000 0.894 61 D CB 0.999 41.820 40.800 0.036 0.000 1.067 61 D HN 0.697 nan 8.370 nan 0.000 0.492 62 S N 2.386 117.836 115.700 -0.417 0.000 2.607 62 S HA 0.157 4.713 4.470 0.143 0.000 0.224 62 S C 0.884 175.462 174.600 -0.037 0.000 0.969 62 S CA 0.001 58.026 58.200 -0.290 0.000 0.927 62 S CB 0.283 63.269 63.200 -0.356 0.000 0.772 62 S HN 0.460 nan 8.310 nan 0.000 0.533 63 A N 2.570 125.376 122.820 -0.023 0.000 3.370 63 A HA 0.547 4.953 4.320 0.143 0.000 0.295 63 A C -2.505 175.101 177.584 0.036 0.000 1.030 63 A CA -1.293 50.754 52.037 0.017 0.000 0.883 63 A CB 0.347 19.346 19.000 -0.002 0.000 1.191 63 A HN 0.386 nan 8.150 nan 0.000 0.507 64 P HA 0.372 nan 4.420 nan 0.000 0.272 64 P C 0.406 177.745 177.300 0.065 0.000 1.230 64 P CA 0.100 63.248 63.100 0.080 0.000 0.788 64 P CB 0.880 32.657 31.700 0.127 0.000 0.949 65 A N 1.571 124.425 122.820 0.057 0.000 2.448 65 A HA 0.274 4.679 4.320 0.143 0.000 0.239 65 A C 1.202 178.816 177.584 0.051 0.000 1.080 65 A CA 0.485 52.550 52.037 0.046 0.000 0.779 65 A CB -0.615 18.409 19.000 0.040 0.000 1.026 65 A HN 0.660 nan 8.150 nan 0.000 0.499 66 T N -2.147 112.432 114.554 0.042 0.000 3.214 66 T HA 0.229 4.665 4.350 0.143 0.000 0.264 66 T C -0.000 174.721 174.700 0.035 0.000 1.012 66 T CA 0.442 62.567 62.100 0.042 0.000 0.901 66 T CB -0.342 68.549 68.868 0.037 0.000 1.070 66 T HN 0.679 nan 8.240 nan 0.000 0.561 67 D N 0.446 120.865 120.400 0.033 0.000 2.328 67 D HA 0.331 5.056 4.640 0.143 0.000 0.221 67 D C 1.645 177.961 176.300 0.027 0.000 1.072 67 D CA 0.293 54.309 54.000 0.027 0.000 0.850 67 D CB -0.412 40.403 40.800 0.024 0.000 0.922 67 D HN 0.483 nan 8.370 nan 0.000 0.516 68 G N -0.736 108.083 108.800 0.032 0.000 2.179 68 G HA2 -0.245 3.801 3.960 0.143 0.000 0.220 68 G HA3 -0.245 3.801 3.960 0.143 0.000 0.220 68 G C 0.361 175.278 174.900 0.028 0.000 0.990 68 G CA 0.039 45.156 45.100 0.028 0.000 0.646 68 G HN 0.370 nan 8.290 nan 0.000 0.517 69 S N 0.343 116.064 115.700 0.035 0.000 2.603 69 S HA 0.594 5.150 4.470 0.143 0.000 0.268 69 S C 1.197 175.827 174.600 0.049 0.000 1.317 69 S CA 0.150 58.373 58.200 0.038 0.000 1.012 69 S CB 1.285 64.510 63.200 0.041 0.000 0.926 69 S HN 1.215 nan 8.310 nan 0.000 0.539 70 G N 0.500 109.329 108.800 0.048 0.000 2.621 70 G HA2 0.411 4.457 3.960 0.143 0.000 0.271 70 G HA3 0.411 4.457 3.960 0.143 0.000 0.271 70 G C -0.714 174.259 174.900 0.120 0.000 1.236 70 G CA -0.447 44.692 45.100 0.065 0.000 0.958 70 G HN 0.574 nan 8.290 nan 0.000 0.512 71 T N 0.789 115.458 114.554 0.192 0.000 2.770 71 T HA 0.554 4.990 4.350 0.143 0.000 0.297 71 T C 0.543 175.372 174.700 0.215 0.000 0.997 71 T CA -0.021 62.220 62.100 0.236 0.000 0.949 71 T CB 1.066 70.149 68.868 0.358 0.000 0.941 71 T HN 0.813 nan 8.240 nan 0.000 0.457 72 A N 4.057 126.974 122.820 0.163 0.000 2.462 72 A HA 0.648 5.054 4.320 0.143 0.000 0.243 72 A C -0.169 177.525 177.584 0.183 0.000 1.076 72 A CA -0.184 51.939 52.037 0.143 0.000 0.773 72 A CB -0.349 18.709 19.000 0.097 0.000 1.010 72 A HN 0.820 nan 8.150 nan 0.000 0.493 73 L N -0.919 120.413 121.223 0.181 0.000 2.892 73 L HA 1.023 5.449 4.340 0.143 0.000 0.269 73 L C -0.203 176.784 176.870 0.195 0.000 1.058 73 L CA -0.009 54.969 54.840 0.229 0.000 0.923 73 L CB 1.088 43.318 42.059 0.286 0.000 1.518 73 L HN 1.337 nan 8.230 nan 0.000 0.402 74 G N -1.344 107.605 108.800 0.247 0.000 2.667 74 G HA2 0.639 4.685 3.960 0.143 0.000 0.294 74 G HA3 0.639 4.685 3.960 0.143 0.000 0.294 74 G C -2.469 172.620 174.900 0.316 0.000 1.467 74 G CA -0.025 45.169 45.100 0.157 0.000 0.852 74 G HN 1.576 nan 8.290 nan 0.000 0.521 75 W N -0.392 120.959 121.300 0.085 0.000 3.025 75 W HA 0.821 5.565 4.660 0.140 0.000 0.343 75 W C -1.038 175.557 176.519 0.128 0.000 1.246 75 W CA -1.234 56.149 57.345 0.063 0.000 1.178 75 W CB 1.011 30.463 29.460 -0.014 0.000 1.463 75 W HN 0.620 nan 8.180 nan 0.000 0.578 76 T N 1.564 116.304 114.554 0.310 0.000 2.900 76 T HA 0.669 5.105 4.350 0.143 0.000 0.295 76 T C -1.546 173.234 174.700 0.133 0.000 1.044 76 T CA -0.698 61.491 62.100 0.148 0.000 0.995 76 T CB 1.941 70.834 68.868 0.041 0.000 1.072 76 T HN 0.476 nan 8.240 nan 0.000 0.473 77 V N 1.768 121.638 119.914 -0.072 0.000 2.569 77 V HA 0.718 4.924 4.120 0.143 0.000 0.301 77 V C -0.265 175.420 176.094 -0.682 0.000 1.044 77 V CA -0.999 61.075 62.300 -0.376 0.000 0.874 77 V CB 1.630 33.033 31.823 -0.701 0.000 1.002 77 V HN 1.129 nan 8.190 nan 0.000 0.424 78 A N 3.914 126.475 122.820 -0.431 0.000 2.289 78 A HA 0.575 4.981 4.320 0.143 0.000 0.298 78 A C -0.442 176.934 177.584 -0.347 0.000 1.208 78 A CA -0.423 51.416 52.037 -0.331 0.000 0.845 78 A CB 0.218 19.160 19.000 -0.096 0.000 1.125 78 A HN 0.946 nan 8.150 nan 0.000 0.517 79 W N 2.711 123.962 121.300 -0.082 0.000 1.435 79 W HA 0.306 5.046 4.660 0.133 0.000 0.471 79 W C 0.792 177.336 176.519 0.043 0.000 0.590 79 W CA 0.066 57.274 57.345 -0.229 0.000 2.419 79 W CB 0.011 29.281 29.460 -0.317 0.000 1.251 79 W HN 0.612 nan 8.180 nan 0.000 0.338 80 K N 2.458 123.096 120.400 0.396 0.000 2.482 80 K HA 0.250 4.656 4.320 0.143 0.000 0.251 80 K C -0.575 176.227 176.600 0.338 0.000 0.936 80 K CA -0.575 55.920 56.287 0.347 0.000 0.791 80 K CB 1.085 33.680 32.500 0.157 0.000 1.213 80 K HN 0.166 nan 8.250 nan 0.000 0.428 81 N N 1.233 120.059 118.700 0.209 0.000 3.343 81 N HA 0.238 5.064 4.740 0.143 0.000 0.330 81 N C -0.121 175.396 175.510 0.011 0.000 1.560 81 N CA -0.764 52.311 53.050 0.042 0.000 0.752 81 N CB 0.068 38.453 38.487 -0.170 0.000 1.863 81 N HN 0.406 nan 8.380 nan 0.000 0.636 82 N N -1.168 117.493 118.700 -0.065 0.000 2.571 82 N HA 0.018 4.844 4.740 0.143 0.000 0.189 82 N C -0.081 175.165 175.510 -0.441 0.000 1.154 82 N CA 0.786 53.679 53.050 -0.262 0.000 0.907 82 N CB -0.061 38.187 38.487 -0.398 0.000 0.977 82 N HN 0.501 nan 8.380 nan 0.000 0.449 83 Y N -0.260 120.029 120.300 -0.018 0.000 2.652 83 Y HA 0.326 4.885 4.550 0.015 0.000 0.275 83 Y C 0.753 176.666 175.900 0.021 0.000 1.133 83 Y CA -0.197 57.901 58.100 -0.004 0.000 1.246 83 Y CB 0.683 39.133 38.460 -0.017 0.000 1.334 83 Y HN -0.213 nan 8.280 nan 0.000 0.493 84 R N 0.172 120.794 120.500 0.203 0.000 2.867 84 R HA 0.471 4.896 4.340 0.143 0.000 0.268 84 R C -1.508 174.885 176.300 0.156 0.000 1.014 84 R CA -0.994 55.206 56.100 0.167 0.000 0.946 84 R CB 1.513 31.939 30.300 0.210 0.000 1.208 84 R HN -0.161 nan 8.270 nan 0.000 0.477 85 N N 0.010 118.741 118.700 0.052 0.000 2.572 85 N HA 0.260 5.086 4.740 0.143 0.000 0.287 85 N C -1.183 174.191 175.510 -0.226 0.000 1.136 85 N CA -0.270 52.738 53.050 -0.070 0.000 0.900 85 N CB 2.138 40.499 38.487 -0.210 0.000 1.484 85 N HN 0.738 nan 8.380 nan 0.000 0.526 86 A N 2.286 125.058 122.820 -0.081 0.000 2.345 86 A HA 0.171 4.577 4.320 0.143 0.000 0.225 86 A C 0.024 177.608 177.584 -0.000 0.000 1.243 86 A CA -0.005 51.993 52.037 -0.065 0.000 0.875 86 A CB -0.528 18.450 19.000 -0.037 0.000 0.929 86 A HN 0.778 nan 8.150 nan 0.000 0.502 87 H N 0.615 119.745 119.070 0.101 0.000 2.527 87 H HA -0.161 4.487 4.556 0.153 0.000 0.321 87 H C 0.131 175.503 175.328 0.074 0.000 1.092 87 H CA 0.989 57.081 56.048 0.074 0.000 1.118 87 H CB -2.044 27.745 29.762 0.045 0.000 1.536 87 H HN 0.808 nan 8.280 nan 0.000 0.407 88 S N -1.878 113.942 115.700 0.199 0.000 2.615 88 S HA 0.907 5.463 4.470 0.143 0.000 0.269 88 S C -0.797 173.928 174.600 0.208 0.000 1.161 88 S CA -0.521 57.796 58.200 0.194 0.000 0.817 88 S CB 2.903 66.214 63.200 0.186 0.000 1.131 88 S HN 0.926 nan 8.310 nan 0.000 0.467 89 A N 0.603 123.495 122.820 0.120 0.000 2.520 89 A HA 0.844 5.250 4.320 0.143 0.000 0.298 89 A C -0.676 176.860 177.584 -0.080 0.000 1.051 89 A CA -0.708 51.276 52.037 -0.090 0.000 0.690 89 A CB 1.678 20.618 19.000 -0.100 0.000 1.281 89 A HN 0.866 nan 8.150 nan 0.000 0.402 90 T N 1.875 116.283 114.554 -0.244 0.000 2.856 90 T HA 0.755 5.191 4.350 0.143 0.000 0.283 90 T C -0.158 174.285 174.700 -0.428 0.000 1.008 90 T CA -0.138 61.743 62.100 -0.365 0.000 0.997 90 T CB 1.548 70.044 68.868 -0.620 0.000 0.992 90 T HN 1.081 nan 8.240 nan 0.000 0.454 91 T N -0.082 114.220 114.554 -0.420 0.000 2.841 91 T HA 0.621 5.056 4.350 0.143 0.000 0.283 91 T C -1.157 173.311 174.700 -0.386 0.000 1.000 91 T CA -0.863 61.073 62.100 -0.274 0.000 0.977 91 T CB 1.214 69.996 68.868 -0.144 0.000 0.979 91 T HN 0.554 nan 8.240 nan 0.000 0.446 92 W N 1.760 122.688 121.300 -0.620 0.000 2.529 92 W HA 0.598 5.341 4.660 0.138 0.000 0.321 92 W C -0.003 176.179 176.519 -0.562 0.000 1.047 92 W CA -0.829 56.107 57.345 -0.680 0.000 1.216 92 W CB 2.274 30.834 29.460 -1.500 0.000 1.357 92 W HN 0.715 nan 8.180 nan 0.000 0.489 93 S N 1.901 117.552 115.700 -0.082 0.000 2.532 93 S HA 0.874 5.430 4.470 0.143 0.000 0.299 93 S C -0.108 174.505 174.600 0.022 0.000 1.105 93 S CA 0.015 58.193 58.200 -0.037 0.000 1.018 93 S CB 1.387 64.573 63.200 -0.025 0.000 1.021 93 S HN 0.764 nan 8.310 nan 0.000 0.483 94 G N 2.752 111.586 108.800 0.056 0.000 2.450 94 G HA2 0.518 4.564 3.960 0.143 0.000 0.273 94 G HA3 0.518 4.564 3.960 0.143 0.000 0.273 94 G C -2.087 172.883 174.900 0.117 0.000 1.221 94 G CA -0.569 44.588 45.100 0.094 0.000 0.900 94 G HN 0.898 nan 8.290 nan 0.000 0.483 95 Q N -1.293 118.586 119.800 0.130 0.000 2.377 95 Q HA 0.603 5.029 4.340 0.143 0.000 0.279 95 Q C -1.967 174.126 176.000 0.155 0.000 1.049 95 Q CA -1.055 54.834 55.803 0.144 0.000 0.825 95 Q CB 2.584 31.387 28.738 0.107 0.000 1.401 95 Q HN 0.796 nan 8.270 nan 0.000 0.404 96 Y N 1.686 122.017 120.300 0.052 0.000 2.313 96 Y HA 0.544 5.180 4.550 0.143 0.000 0.332 96 Y C -1.439 174.506 175.900 0.076 0.000 1.071 96 Y CA -0.530 57.585 58.100 0.025 0.000 1.169 96 Y CB 1.352 39.809 38.460 -0.004 0.000 1.192 96 Y HN 0.491 nan 8.280 nan 0.000 0.487 97 V N 7.380 126.936 119.914 -0.596 0.000 2.350 97 V HA 0.519 4.725 4.120 0.143 0.000 0.285 97 V C 0.618 176.283 176.094 -0.715 0.000 1.014 97 V CA -0.475 61.533 62.300 -0.488 0.000 0.831 97 V CB 0.906 32.631 31.823 -0.165 0.000 1.000 97 V HN 1.072 nan 8.190 nan 0.000 0.433 98 G N 2.598 111.004 108.800 -0.656 0.000 2.616 98 G HA2 0.728 4.774 3.960 0.143 0.000 0.268 98 G HA3 0.728 4.774 3.960 0.143 0.000 0.268 98 G C 0.198 175.056 174.900 -0.071 0.000 1.213 98 G CA 0.267 45.194 45.100 -0.288 0.000 0.926 98 G HN 1.470 nan 8.290 nan 0.000 0.523 99 G N -2.136 106.680 108.800 0.026 0.000 2.361 99 G HA2 0.474 4.520 3.960 0.143 0.000 0.331 99 G HA3 0.474 4.520 3.960 0.143 0.000 0.331 99 G C 0.757 175.684 174.900 0.045 0.000 1.324 99 G CA 0.337 45.456 45.100 0.031 0.000 0.984 99 G HN 1.560 nan 8.290 nan 0.000 0.586 100 A N -1.019 121.822 122.820 0.035 0.000 2.024 100 A HA 0.199 4.605 4.320 0.143 0.000 0.220 100 A C 1.301 178.909 177.584 0.038 0.000 1.164 100 A CA 2.508 54.564 52.037 0.032 0.000 0.643 100 A CB -0.085 18.929 19.000 0.025 0.000 0.806 100 A HN 0.637 nan 8.150 nan 0.000 0.451 101 E N 0.207 120.435 120.200 0.047 0.000 3.588 101 E HA 0.522 4.958 4.350 0.143 0.000 0.213 101 E C -0.280 176.375 176.600 0.093 0.000 1.168 101 E CA -0.133 56.306 56.400 0.064 0.000 1.254 101 E CB 0.047 29.781 29.700 0.057 0.000 1.302 101 E HN 0.433 nan 8.360 nan 0.000 0.429 102 A N 2.599 125.490 122.820 0.117 0.000 2.507 102 A HA 0.430 4.835 4.320 0.143 0.000 0.235 102 A C 0.465 178.258 177.584 0.348 0.000 1.070 102 A CA 0.170 52.317 52.037 0.184 0.000 0.768 102 A CB 0.302 19.483 19.000 0.301 0.000 1.011 102 A HN 0.613 nan 8.150 nan 0.000 0.502 103 R N -0.026 120.678 120.500 0.340 0.000 2.690 103 R HA 0.665 5.091 4.340 0.143 0.000 0.269 103 R C -1.977 174.440 176.300 0.194 0.000 1.037 103 R CA -0.861 55.492 56.100 0.423 0.000 0.877 103 R CB 0.960 31.419 30.300 0.265 0.000 1.255 103 R HN 0.433 nan 8.270 nan 0.000 0.467 104 I N 1.810 122.480 120.570 0.166 0.000 2.410 104 I HA 0.308 4.564 4.170 0.143 0.000 0.286 104 I C -0.907 175.373 176.117 0.271 0.000 1.009 104 I CA -0.849 60.510 61.300 0.098 0.000 1.111 104 I CB 1.940 39.852 38.000 -0.148 0.000 1.262 104 I HN 0.601 nan 8.210 nan 0.000 0.443 105 N N 4.628 123.450 118.700 0.204 0.000 2.422 105 N HA 0.500 5.326 4.740 0.143 0.000 0.266 105 N C -0.420 175.221 175.510 0.220 0.000 1.007 105 N CA -0.421 52.752 53.050 0.204 0.000 0.941 105 N CB 1.605 40.167 38.487 0.124 0.000 1.115 105 N HN 0.620 nan 8.380 nan 0.000 0.492 106 T N -0.779 113.948 114.554 0.287 0.000 2.887 106 T HA 0.428 4.864 4.350 0.143 0.000 0.292 106 T C -1.055 173.792 174.700 0.245 0.000 1.087 106 T CA -0.926 61.341 62.100 0.278 0.000 1.009 106 T CB 1.884 71.008 68.868 0.427 0.000 1.203 106 T HN 0.276 nan 8.240 nan 0.000 0.518 107 Q N 0.780 120.667 119.800 0.145 0.000 2.372 107 Q HA 0.501 4.927 4.340 0.143 0.000 0.273 107 Q C -1.223 174.764 176.000 -0.022 0.000 1.078 107 Q CA -0.936 54.867 55.803 -0.001 0.000 0.806 107 Q CB 2.672 31.376 28.738 -0.057 0.000 1.332 107 Q HN 0.859 nan 8.270 nan 0.000 0.435 108 W N 2.021 123.206 121.300 -0.192 0.000 2.975 108 W HA 0.768 5.517 4.660 0.149 0.000 0.342 108 W C -1.924 174.390 176.519 -0.342 0.000 1.168 108 W CA -1.097 55.989 57.345 -0.432 0.000 1.141 108 W CB 0.808 29.722 29.460 -0.910 0.000 1.445 108 W HN 0.429 nan 8.180 nan 0.000 0.560 109 L N 3.298 124.546 121.223 0.042 0.000 2.406 109 L HA 0.376 4.802 4.340 0.143 0.000 0.272 109 L C -0.992 175.915 176.870 0.061 0.000 0.980 109 L CA -0.950 53.910 54.840 0.032 0.000 0.831 109 L CB 1.878 43.901 42.059 -0.060 0.000 1.253 109 L HN 0.276 nan 8.230 nan 0.000 0.406 110 L N 3.294 124.616 121.223 0.165 0.000 2.294 110 L HA 0.582 5.008 4.340 0.143 0.000 0.283 110 L C -0.399 176.490 176.870 0.032 0.000 1.015 110 L CA 0.336 55.212 54.840 0.060 0.000 0.831 110 L CB 1.567 43.659 42.059 0.056 0.000 1.217 110 L HN 0.454 nan 8.230 nan 0.000 0.420 111 T N 3.338 117.897 114.554 0.010 0.000 2.794 111 T HA 0.561 4.997 4.350 0.143 0.000 0.280 111 T C -0.125 174.586 174.700 0.018 0.000 0.987 111 T CA -0.382 61.717 62.100 -0.001 0.000 0.993 111 T CB 1.147 70.008 68.868 -0.012 0.000 0.939 111 T HN 0.650 nan 8.240 nan 0.000 0.449 112 S N 1.452 117.154 115.700 0.002 0.000 2.565 112 S HA 0.650 5.206 4.470 0.143 0.000 0.290 112 S C 0.720 175.328 174.600 0.013 0.000 1.150 112 S CA -0.892 57.321 58.200 0.021 0.000 1.058 112 S CB 1.388 64.587 63.200 -0.001 0.000 1.032 112 S HN 0.896 nan 8.310 nan 0.000 0.510 113 G N 1.877 110.699 108.800 0.038 0.000 2.361 113 G HA2 0.462 4.508 3.960 0.143 0.000 0.260 113 G HA3 0.462 4.508 3.960 0.143 0.000 0.260 113 G C 0.065 174.957 174.900 -0.015 0.000 1.261 113 G CA -0.218 44.888 45.100 0.009 0.000 0.897 113 G HN 0.705 nan 8.290 nan 0.000 0.499 114 T N -0.995 113.546 114.554 -0.023 0.000 2.865 114 T HA 0.743 5.179 4.350 0.143 0.000 0.294 114 T C 0.506 175.196 174.700 -0.016 0.000 1.119 114 T CA -0.222 61.862 62.100 -0.027 0.000 1.007 114 T CB 1.486 70.330 68.868 -0.041 0.000 1.225 114 T HN 0.750 nan 8.240 nan 0.000 0.515 115 T N -0.581 113.969 114.554 -0.007 0.000 2.788 115 T HA 0.341 4.777 4.350 0.143 0.000 0.287 115 T C 1.090 175.804 174.700 0.023 0.000 1.007 115 T CA -0.618 61.485 62.100 0.006 0.000 1.005 115 T CB 0.450 69.326 68.868 0.013 0.000 1.012 115 T HN 0.626 nan 8.240 nan 0.000 0.530 116 E N 0.557 120.774 120.200 0.029 0.000 2.110 116 E HA -0.122 4.314 4.350 0.143 0.000 0.193 116 E C 2.417 179.065 176.600 0.079 0.000 0.988 116 E CA 1.424 57.850 56.400 0.044 0.000 0.804 116 E CB -0.733 28.988 29.700 0.034 0.000 0.745 116 E HN 0.823 nan 8.360 nan 0.000 0.458 117 A N 1.436 124.305 122.820 0.081 0.000 2.015 117 A HA -0.122 4.284 4.320 0.143 0.000 0.219 117 A C 1.649 179.367 177.584 0.224 0.000 1.163 117 A CA 1.076 53.188 52.037 0.125 0.000 0.646 117 A CB -0.116 18.939 19.000 0.092 0.000 0.806 117 A HN 0.100 nan 8.150 nan 0.000 0.448 118 N N -0.467 118.318 118.700 0.141 0.000 2.230 118 N HA 0.242 5.068 4.740 0.143 0.000 0.202 118 N C 1.370 176.847 175.510 -0.056 0.000 1.119 118 N CA 0.741 53.834 53.050 0.071 0.000 0.851 118 N CB 0.247 38.726 38.487 -0.013 0.000 0.990 118 N HN 0.420 nan 8.380 nan 0.000 0.497 119 A N 1.335 124.189 122.820 0.057 0.000 1.972 119 A HA -0.135 4.271 4.320 0.143 0.000 0.219 119 A C 1.941 179.529 177.584 0.007 0.000 1.169 119 A CA 0.907 52.955 52.037 0.019 0.000 0.635 119 A CB -0.918 18.119 19.000 0.062 0.000 0.810 119 A HN 0.629 nan 8.150 nan 0.000 0.446 120 W N 1.383 122.680 121.300 -0.005 0.000 2.364 120 W HA -0.122 4.625 4.660 0.146 0.000 0.281 120 W C 0.747 177.261 176.519 -0.008 0.000 1.219 120 W CA 1.297 58.638 57.345 -0.007 0.000 1.220 120 W CB -0.526 28.930 29.460 -0.008 0.000 1.127 120 W HN 0.499 nan 8.180 nan 0.000 0.556 121 K N 1.350 121.123 120.400 -1.044 0.000 2.861 121 K HA 0.309 4.714 4.320 0.143 0.000 0.210 121 K C 0.991 177.305 176.600 -0.477 0.000 1.112 121 K CA 0.482 56.183 56.287 -0.977 0.000 1.076 121 K CB 0.013 31.577 32.500 -1.560 0.000 0.853 121 K HN -0.032 nan 8.250 nan 0.000 0.463 122 S N -0.687 114.843 115.700 -0.284 0.000 2.524 122 S HA 0.027 4.583 4.470 0.143 0.000 0.216 122 S C 0.340 174.874 174.600 -0.109 0.000 0.987 122 S CA -0.131 57.972 58.200 -0.162 0.000 0.909 122 S CB -0.019 63.122 63.200 -0.098 0.000 0.781 122 S HN 0.231 nan 8.310 nan 0.000 0.521 123 T N 2.557 117.043 114.554 -0.112 0.000 2.809 123 T HA 0.592 5.028 4.350 0.143 0.000 0.284 123 T C -0.692 173.968 174.700 -0.067 0.000 0.992 123 T CA -0.579 61.480 62.100 -0.068 0.000 0.957 123 T CB 1.532 70.367 68.868 -0.054 0.000 0.942 123 T HN 0.181 nan 8.240 nan 0.000 0.439 124 L N 2.793 124.006 121.223 -0.017 0.000 2.343 124 L HA 0.799 5.225 4.340 0.143 0.000 0.275 124 L C -0.187 176.634 176.870 -0.082 0.000 1.056 124 L CA -1.029 53.806 54.840 -0.009 0.000 0.804 124 L CB 1.634 43.764 42.059 0.119 0.000 1.203 124 L HN 0.338 nan 8.230 nan 0.000 0.440 125 V N 1.638 121.375 119.914 -0.294 0.000 2.735 125 V HA 0.975 5.181 4.120 0.143 0.000 0.310 125 V C -0.156 175.317 176.094 -1.035 0.000 1.061 125 V CA 0.144 62.100 62.300 -0.573 0.000 0.913 125 V CB 1.726 33.348 31.823 -0.335 0.000 1.005 125 V HN 0.866 nan 8.190 nan 0.000 0.428 126 G N 4.060 111.796 108.800 -1.774 0.000 2.706 126 G HA2 0.710 4.756 3.960 0.143 0.000 0.307 126 G HA3 0.710 4.756 3.960 0.143 0.000 0.307 126 G C -1.624 172.479 174.900 -1.329 0.000 1.307 126 G CA -0.213 43.855 45.100 -1.721 0.000 0.790 126 G HN 1.493 nan 8.290 nan 0.000 0.503 127 H N -1.460 117.257 119.070 -0.589 0.000 2.954 127 H HA 0.767 5.410 4.556 0.144 0.000 0.361 127 H C -1.986 173.497 175.328 0.259 0.000 1.122 127 H CA -0.966 55.009 56.048 -0.122 0.000 1.217 127 H CB 2.381 32.085 29.762 -0.096 0.000 1.776 127 H HN 0.309 nan 8.280 nan 0.000 0.533 128 D N 1.659 122.344 120.400 0.475 0.000 2.575 128 D HA 0.434 5.160 4.640 0.143 0.000 0.236 128 D C -0.616 175.780 176.300 0.161 0.000 1.075 128 D CA -0.502 53.669 54.000 0.285 0.000 0.860 128 D CB 2.486 43.454 40.800 0.280 0.000 1.475 128 D HN 0.633 nan 8.370 nan 0.000 0.474 129 T N 1.526 116.068 114.554 -0.019 0.000 2.809 129 T HA 0.488 4.924 4.350 0.143 0.000 0.284 129 T C -0.579 174.089 174.700 -0.054 0.000 0.992 129 T CA -0.459 61.687 62.100 0.076 0.000 0.957 129 T CB 0.292 69.236 68.868 0.126 0.000 0.942 129 T HN 0.056 nan 8.240 nan 0.000 0.439 130 F N 2.367 122.477 119.950 0.267 0.000 2.443 130 F HA 0.637 5.249 4.527 0.141 0.000 0.335 130 F C 1.157 177.281 175.800 0.541 0.000 1.104 130 F CA -0.734 57.486 58.000 0.367 0.000 1.013 130 F CB 1.788 40.968 39.000 0.301 0.000 1.136 130 F HN 0.512 nan 8.300 nan 0.000 0.470 131 T N -1.683 113.311 114.554 0.733 0.000 2.916 131 T HA 0.416 4.851 4.350 0.143 0.000 0.292 131 T C 0.344 175.275 174.700 0.385 0.000 1.064 131 T CA -1.045 61.401 62.100 0.577 0.000 1.011 131 T CB 2.053 71.119 68.868 0.330 0.000 1.152 131 T HN 0.577 nan 8.240 nan 0.000 0.510 132 K N -0.082 120.332 120.400 0.024 0.000 2.459 132 K HA 0.297 4.702 4.320 0.143 0.000 0.193 132 K C -0.038 176.614 176.600 0.088 0.000 1.030 132 K CA 0.221 56.363 56.287 -0.242 0.000 1.026 132 K CB 0.218 32.475 32.500 -0.404 0.000 0.809 132 K HN 0.382 nan 8.250 nan 0.000 0.504 133 V N 1.656 121.670 119.914 0.167 0.000 2.680 133 V HA 0.178 4.384 4.120 0.143 0.000 0.309 133 V C 0.087 176.199 176.094 0.029 0.000 1.052 133 V CA -1.233 61.120 62.300 0.088 0.000 0.908 133 V CB 1.990 33.827 31.823 0.023 0.000 1.001 133 V HN 0.064 nan 8.190 nan 0.000 0.431 134 K N 0.000 120.231 120.400 -0.282 0.000 2.780 134 K HA 0.000 4.406 4.320 0.143 0.000 0.191 134 K CA 0.000 56.067 56.287 -0.367 0.000 0.838 134 K CB 0.000 32.204 32.500 -0.494 0.000 1.064 134 K HN 0.000 nan 8.250 nan 0.000 0.543