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 1gy7_1_A DATA FIRST_RESID 4 DATA SEQUENCE DFNTLAQNFT QFYYNQFDTD RSQLGNLYRN ESMLTFETSQ LQGAKDIVEK DATA SEQUENCE LVSLPFQKVQ HRITTLDAQP ASPYGDVLVM ITGDLLIDEE QNPQRFSQVF DATA SEQUENCE HLIPDGNSYY VFNDIFRLNY S 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.247 176.300 -0.089 0.000 2.045 4 D CA 0.000 53.959 54.000 -0.068 0.000 0.868 4 D CB 0.000 40.770 40.800 -0.050 0.000 0.688 5 F N 1.625 121.587 119.950 0.020 0.000 2.269 5 F HA 0.087 4.611 4.527 -0.005 0.000 0.301 5 F C 2.311 178.121 175.800 0.016 0.000 1.082 5 F CA 1.814 59.823 58.000 0.015 0.000 1.360 5 F CB -0.466 38.533 39.000 -0.002 0.000 1.041 5 F HN 0.342 nan 8.300 nan 0.000 0.512 6 N N -0.626 118.193 118.700 0.200 0.000 2.188 6 N HA -0.133 4.604 4.740 -0.006 0.000 0.184 6 N C 1.650 177.220 175.510 0.101 0.000 1.018 6 N CA 1.479 54.607 53.050 0.130 0.000 0.858 6 N CB -0.132 38.418 38.487 0.105 0.000 0.989 6 N HN 0.202 nan 8.380 nan 0.000 0.426 7 T N 1.576 116.177 114.554 0.078 0.000 2.737 7 T HA -0.024 4.323 4.350 -0.006 0.000 0.265 7 T C 2.031 176.779 174.700 0.080 0.000 1.038 7 T CA 0.682 62.821 62.100 0.065 0.000 1.144 7 T CB -0.214 68.676 68.868 0.036 0.000 0.866 7 T HN 0.127 nan 8.240 nan 0.000 0.434 8 L N 0.869 122.134 121.223 0.071 0.000 2.042 8 L HA -0.109 4.227 4.340 -0.006 0.000 0.210 8 L C 3.060 180.003 176.870 0.121 0.000 1.076 8 L CA 1.368 56.277 54.840 0.114 0.000 0.749 8 L CB -0.706 41.420 42.059 0.111 0.000 0.893 8 L HN 0.245 nan 8.230 nan 0.000 0.432 9 A N -0.581 122.288 122.820 0.081 0.000 1.930 9 A HA -0.253 4.063 4.320 -0.006 0.000 0.217 9 A C 2.204 179.875 177.584 0.145 0.000 1.175 9 A CA 1.663 53.747 52.037 0.079 0.000 0.627 9 A CB -0.463 18.586 19.000 0.081 0.000 0.815 9 A HN 0.394 nan 8.150 nan 0.000 0.443 10 Q N 0.744 120.625 119.800 0.136 0.000 2.030 10 Q HA -0.182 4.154 4.340 -0.006 0.000 0.204 10 Q C 1.820 177.912 176.000 0.154 0.000 0.986 10 Q CA 2.302 58.190 55.803 0.143 0.000 0.843 10 Q CB -0.375 28.433 28.738 0.116 0.000 0.904 10 Q HN 0.660 nan 8.270 nan 0.000 0.420 11 N N -0.494 118.297 118.700 0.152 0.000 2.084 11 N HA -0.158 4.578 4.740 -0.006 0.000 0.190 11 N C 1.555 177.181 175.510 0.193 0.000 1.030 11 N CA 1.400 54.546 53.050 0.160 0.000 0.849 11 N CB -0.645 37.927 38.487 0.143 0.000 1.012 11 N HN 0.296 nan 8.380 nan 0.000 0.423 12 F N 2.011 122.005 119.950 0.074 0.000 2.113 12 F HA -0.132 4.391 4.527 -0.007 0.000 0.297 12 F C 2.323 178.152 175.800 0.048 0.000 1.103 12 F CA 1.309 59.341 58.000 0.053 0.000 1.248 12 F CB -0.664 38.325 39.000 -0.020 0.000 0.999 12 F HN -0.050 nan 8.300 nan 0.000 0.475 13 T N 0.140 114.754 114.554 0.100 0.000 2.720 13 T HA -0.242 4.104 4.350 -0.006 0.000 0.268 13 T C 1.884 176.576 174.700 -0.012 0.000 1.037 13 T CA 1.788 63.864 62.100 -0.039 0.000 1.144 13 T CB -0.343 68.616 68.868 0.152 0.000 0.864 13 T HN 0.394 nan 8.240 nan 0.000 0.444 14 Q N -0.407 119.468 119.800 0.125 0.000 2.084 14 Q HA -0.055 4.282 4.340 -0.006 0.000 0.202 14 Q C 2.041 178.097 176.000 0.093 0.000 0.978 14 Q CA 1.260 57.162 55.803 0.166 0.000 0.844 14 Q CB -0.301 28.532 28.738 0.158 0.000 0.898 14 Q HN 0.541 nan 8.270 nan 0.000 0.426 15 F N 0.041 119.930 119.950 -0.102 0.000 2.134 15 F HA -0.283 4.240 4.527 -0.007 0.000 0.299 15 F C 2.119 177.779 175.800 -0.233 0.000 1.097 15 F CA 1.464 59.365 58.000 -0.164 0.000 1.264 15 F CB -0.297 38.562 39.000 -0.235 0.000 1.001 15 F HN 0.072 nan 8.300 nan 0.000 0.479 16 Y N -0.413 119.685 120.300 -0.336 0.000 2.114 16 Y HA -0.322 4.224 4.550 -0.006 0.000 0.284 16 Y C 2.184 177.918 175.900 -0.277 0.000 1.143 16 Y CA 2.175 60.011 58.100 -0.440 0.000 1.135 16 Y CB -0.887 37.134 38.460 -0.732 0.000 0.980 16 Y HN 0.097 nan 8.280 nan 0.000 0.499 17 Y N 0.433 120.751 120.300 0.029 0.000 2.242 17 Y HA -0.195 4.351 4.550 -0.007 0.000 0.291 17 Y C 2.262 178.089 175.900 -0.121 0.000 1.137 17 Y CA 1.527 59.546 58.100 -0.134 0.000 1.181 17 Y CB -1.178 37.189 38.460 -0.154 0.000 0.989 17 Y HN 0.303 nan 8.280 nan 0.000 0.527 18 N N -0.428 118.272 118.700 -0.001 0.000 2.120 18 N HA -0.250 4.486 4.740 -0.006 0.000 0.188 18 N C 1.805 177.225 175.510 -0.149 0.000 1.024 18 N CA 1.091 54.097 53.050 -0.073 0.000 0.852 18 N CB -0.167 38.229 38.487 -0.151 0.000 1.003 18 N HN 0.236 nan 8.380 nan 0.000 0.424 19 Q N 0.708 120.318 119.800 -0.316 0.000 2.123 19 Q HA -0.052 4.284 4.340 -0.006 0.000 0.199 19 Q C 1.609 177.510 176.000 -0.164 0.000 0.966 19 Q CA 1.238 56.846 55.803 -0.326 0.000 0.845 19 Q CB -0.360 28.076 28.738 -0.503 0.000 0.907 19 Q HN 0.410 nan 8.270 nan 0.000 0.439 20 F N 0.484 120.258 119.950 -0.293 0.000 2.102 20 F HA -0.211 4.312 4.527 -0.006 0.000 0.298 20 F C 1.320 177.129 175.800 0.014 0.000 1.105 20 F CA 1.759 59.671 58.000 -0.145 0.000 1.239 20 F CB 0.065 39.002 39.000 -0.104 0.000 0.991 20 F HN 0.147 nan 8.300 nan 0.000 0.474 21 D N -0.781 119.842 120.400 0.372 0.000 2.224 21 D HA -0.096 4.540 4.640 -0.006 0.000 0.205 21 D C 2.171 178.547 176.300 0.127 0.000 0.965 21 D CA 1.473 55.639 54.000 0.277 0.000 0.852 21 D CB -0.414 40.505 40.800 0.198 0.000 0.947 21 D HN 0.291 nan 8.370 nan 0.000 0.494 22 T N -0.465 114.115 114.554 0.044 0.000 2.814 22 T HA -0.046 4.300 4.350 -0.006 0.000 0.254 22 T C 0.430 175.118 174.700 -0.021 0.000 1.037 22 T CA 0.731 62.828 62.100 -0.005 0.000 1.143 22 T CB 0.315 69.149 68.868 -0.056 0.000 0.866 22 T HN -0.032 nan 8.240 nan 0.000 0.431 23 D N 0.133 120.495 120.400 -0.063 0.000 2.362 23 D HA 0.124 4.760 4.640 -0.006 0.000 0.232 23 D C 0.821 177.026 176.300 -0.159 0.000 1.329 23 D CA -0.376 53.571 54.000 -0.090 0.000 0.944 23 D CB 0.644 41.397 40.800 -0.079 0.000 1.471 23 D HN 0.180 nan 8.370 nan 0.000 0.533 24 R N 1.016 121.376 120.500 -0.233 0.000 2.241 24 R HA -0.079 4.258 4.340 -0.006 0.000 0.224 24 R C 1.235 177.372 176.300 -0.273 0.000 1.101 24 R CA 1.338 57.202 56.100 -0.393 0.000 0.995 24 R CB -0.406 29.453 30.300 -0.734 0.000 0.870 24 R HN 0.236 nan 8.270 nan 0.000 0.463 25 S N 0.302 115.886 115.700 -0.193 0.000 2.555 25 S HA -0.022 4.444 4.470 -0.006 0.000 0.230 25 S C 1.238 175.780 174.600 -0.097 0.000 0.978 25 S CA 0.288 58.403 58.200 -0.141 0.000 0.934 25 S CB 0.200 63.331 63.200 -0.116 0.000 0.766 25 S HN 0.299 nan 8.310 nan 0.000 0.533 26 Q N 0.356 120.096 119.800 -0.100 0.000 2.220 26 Q HA 0.407 4.744 4.340 -0.006 0.000 0.205 26 Q C 1.187 177.162 176.000 -0.041 0.000 0.865 26 Q CA 0.008 55.775 55.803 -0.061 0.000 0.960 26 Q CB 0.025 28.725 28.738 -0.064 0.000 1.097 26 Q HN 0.551 nan 8.270 nan 0.000 0.493 27 L N -0.593 120.602 121.223 -0.046 0.000 2.554 27 L HA 0.062 4.398 4.340 -0.006 0.000 0.226 27 L C 1.963 178.951 176.870 0.197 0.000 1.137 27 L CA 0.428 55.284 54.840 0.025 0.000 0.863 27 L CB -0.270 41.796 42.059 0.012 0.000 0.985 27 L HN 0.251 nan 8.230 nan 0.000 0.451 28 G N 1.564 110.449 108.800 0.142 0.000 2.505 28 G HA2 -0.349 3.607 3.960 -0.006 0.000 0.220 28 G HA3 -0.349 3.607 3.960 -0.006 0.000 0.220 28 G C 1.163 176.180 174.900 0.195 0.000 1.145 28 G CA 1.219 46.427 45.100 0.179 0.000 0.761 28 G HN 0.738 nan 8.290 nan 0.000 0.571 29 N N 0.094 118.874 118.700 0.133 0.000 2.573 29 N HA 0.061 4.797 4.740 -0.006 0.000 0.187 29 N C 1.707 177.301 175.510 0.140 0.000 1.107 29 N CA 0.187 53.305 53.050 0.114 0.000 0.918 29 N CB -0.194 38.347 38.487 0.090 0.000 0.966 29 N HN 0.363 nan 8.380 nan 0.000 0.448 30 L N -0.922 120.396 121.223 0.159 0.000 2.607 30 L HA 0.259 4.595 4.340 -0.006 0.000 0.228 30 L C -0.258 176.592 176.870 -0.033 0.000 1.123 30 L CA -0.106 54.804 54.840 0.116 0.000 0.890 30 L CB -0.082 42.028 42.059 0.085 0.000 1.103 30 L HN 0.149 nan 8.230 nan 0.000 0.468 31 Y N -0.727 119.700 120.300 0.212 0.000 2.630 31 Y HA 0.630 5.176 4.550 -0.007 0.000 0.337 31 Y C 0.353 176.278 175.900 0.042 0.000 1.051 31 Y CA -1.017 57.192 58.100 0.181 0.000 1.121 31 Y CB 1.275 39.826 38.460 0.152 0.000 1.299 31 Y HN -0.193 nan 8.280 nan 0.000 0.498 32 R N -0.161 120.445 120.500 0.176 0.000 2.922 32 R HA 0.315 4.652 4.340 -0.006 0.000 0.256 32 R C 0.356 176.672 176.300 0.026 0.000 1.138 32 R CA -0.896 55.185 56.100 -0.032 0.000 0.995 32 R CB 0.631 30.724 30.300 -0.346 0.000 1.226 32 R HN 0.664 nan 8.270 nan 0.000 0.481 33 N N 1.789 120.484 118.700 -0.009 0.000 2.149 33 N HA -0.181 4.556 4.740 -0.006 0.000 0.188 33 N C 1.198 176.718 175.510 0.016 0.000 1.019 33 N CA 1.513 54.567 53.050 0.006 0.000 0.857 33 N CB 0.141 38.629 38.487 0.002 0.000 0.997 33 N HN 0.568 nan 8.380 nan 0.000 0.426 34 E N 0.549 120.772 120.200 0.039 0.000 2.427 34 E HA 0.031 4.377 4.350 -0.006 0.000 0.196 34 E C 0.049 176.566 176.600 -0.138 0.000 1.028 34 E CA 0.041 56.461 56.400 0.032 0.000 0.864 34 E CB -0.232 29.595 29.700 0.213 0.000 0.813 34 E HN -0.055 nan 8.360 nan 0.000 0.514 35 S N 1.087 116.757 115.700 -0.050 0.000 2.558 35 S HA 0.164 4.630 4.470 -0.006 0.000 0.288 35 S C 0.198 174.740 174.600 -0.097 0.000 1.318 35 S CA 0.271 58.434 58.200 -0.063 0.000 1.056 35 S CB 0.323 63.692 63.200 0.281 0.000 0.853 35 S HN 0.225 nan 8.310 nan 0.000 0.505 36 M N 2.865 122.396 119.600 -0.116 0.000 2.395 36 M HA 0.498 4.974 4.480 -0.006 0.000 0.307 36 M C -1.183 175.159 176.300 0.071 0.000 1.091 36 M CA -0.676 54.599 55.300 -0.042 0.000 0.919 36 M CB 1.831 34.384 32.600 -0.077 0.000 1.662 36 M HN 0.476 nan 8.290 nan 0.000 0.440 37 L N 2.371 123.639 121.223 0.074 0.000 2.356 37 L HA 0.649 4.986 4.340 -0.006 0.000 0.277 37 L C -1.003 175.965 176.870 0.164 0.000 0.996 37 L CA 0.289 55.218 54.840 0.149 0.000 0.822 37 L CB 2.098 44.222 42.059 0.108 0.000 1.256 37 L HN 0.645 nan 8.230 nan 0.000 0.413 38 T N 6.054 120.727 114.554 0.199 0.000 2.874 38 T HA 0.348 4.695 4.350 -0.006 0.000 0.321 38 T C -0.868 173.997 174.700 0.274 0.000 1.075 38 T CA 0.190 62.404 62.100 0.191 0.000 0.966 38 T CB -0.162 68.785 68.868 0.131 0.000 1.001 38 T HN 0.393 nan 8.240 nan 0.000 0.476 39 F N 4.824 124.881 119.950 0.179 0.000 2.309 39 F HA 0.334 4.859 4.527 -0.005 0.000 0.366 39 F C 1.138 177.082 175.800 0.240 0.000 1.104 39 F CA -0.407 57.752 58.000 0.266 0.000 1.179 39 F CB -0.356 38.761 39.000 0.195 0.000 1.437 39 F HN 0.757 nan 8.300 nan 0.000 0.528 40 E N 0.435 120.682 120.200 0.077 0.000 3.221 40 E HA -0.380 3.966 4.350 -0.006 0.000 0.410 40 E C 1.184 177.866 176.600 0.136 0.000 1.531 40 E CA 1.907 58.353 56.400 0.077 0.000 1.285 40 E CB -1.135 28.634 29.700 0.116 0.000 1.542 40 E HN 0.588 nan 8.360 nan 0.000 0.482 41 T N -1.270 113.385 114.554 0.168 0.000 3.107 41 T HA 0.229 4.575 4.350 -0.006 0.000 0.249 41 T C 0.523 175.308 174.700 0.141 0.000 1.096 41 T CA 0.355 62.533 62.100 0.130 0.000 1.012 41 T CB 0.223 69.153 68.868 0.105 0.000 0.977 41 T HN 0.159 nan 8.240 nan 0.000 0.527 42 S N 2.120 117.942 115.700 0.203 0.000 2.475 42 S HA 0.401 4.867 4.470 -0.006 0.000 0.281 42 S C -0.385 174.308 174.600 0.156 0.000 1.198 42 S CA -0.720 57.581 58.200 0.169 0.000 1.063 42 S CB 1.216 64.528 63.200 0.187 0.000 0.972 42 S HN 0.474 nan 8.310 nan 0.000 0.486 43 Q N 2.813 122.673 119.800 0.099 0.000 2.341 43 Q HA 0.524 4.860 4.340 -0.006 0.000 0.268 43 Q C -1.210 174.820 176.000 0.050 0.000 1.013 43 Q CA -0.654 55.198 55.803 0.081 0.000 0.798 43 Q CB 1.166 29.943 28.738 0.065 0.000 1.253 43 Q HN 0.364 nan 8.270 nan 0.000 0.457 44 L N 1.675 122.923 121.223 0.042 0.000 2.354 44 L HA 0.559 4.895 4.340 -0.006 0.000 0.264 44 L C -0.404 176.458 176.870 -0.013 0.000 1.008 44 L CA -0.678 54.164 54.840 0.003 0.000 0.819 44 L CB 1.898 43.943 42.059 -0.023 0.000 1.339 44 L HN 0.659 nan 8.230 nan 0.000 0.420 45 Q N 0.320 120.104 119.800 -0.027 0.000 2.347 45 Q HA 0.683 5.019 4.340 -0.006 0.000 0.271 45 Q C -0.340 175.636 176.000 -0.039 0.000 1.064 45 Q CA -0.713 55.070 55.803 -0.033 0.000 0.800 45 Q CB 2.980 31.706 28.738 -0.021 0.000 1.304 45 Q HN 0.895 nan 8.270 nan 0.000 0.438 46 G N 0.518 109.296 108.800 -0.036 0.000 2.719 46 G HA2 -0.056 3.901 3.960 -0.006 0.000 0.686 46 G HA3 -0.056 3.901 3.960 -0.006 0.000 0.686 46 G C 0.430 175.301 174.900 -0.047 0.000 1.201 46 G CA -0.324 44.763 45.100 -0.022 0.000 0.768 46 G HN 0.733 nan 8.290 nan 0.000 0.629 47 A N 1.528 124.348 122.820 -0.001 0.000 1.917 47 A HA -0.085 4.231 4.320 -0.006 0.000 0.219 47 A C 2.341 179.893 177.584 -0.053 0.000 1.182 47 A CA 2.633 54.670 52.037 0.001 0.000 0.633 47 A CB -0.388 18.665 19.000 0.088 0.000 0.819 47 A HN 1.239 nan 8.150 nan 0.000 0.448 48 K N -0.602 119.775 120.400 -0.039 0.000 1.991 48 K HA -0.225 4.092 4.320 -0.006 0.000 0.212 48 K C 1.399 177.955 176.600 -0.073 0.000 1.049 48 K CA 1.906 58.164 56.287 -0.048 0.000 0.932 48 K CB -0.278 32.201 32.500 -0.035 0.000 0.717 48 K HN 0.377 nan 8.250 nan 0.000 0.441 49 D N 0.608 120.964 120.400 -0.074 0.000 2.178 49 D HA -0.104 4.532 4.640 -0.006 0.000 0.202 49 D C 1.979 178.209 176.300 -0.117 0.000 0.974 49 D CA 0.940 54.891 54.000 -0.081 0.000 0.841 49 D CB -0.080 40.684 40.800 -0.059 0.000 0.953 49 D HN 0.312 nan 8.370 nan 0.000 0.478 50 I N 0.386 120.858 120.570 -0.163 0.000 2.142 50 I HA -0.225 3.941 4.170 -0.006 0.000 0.240 50 I C 2.367 178.344 176.117 -0.233 0.000 1.078 50 I CA 0.697 61.848 61.300 -0.249 0.000 1.343 50 I CB -0.178 37.514 38.000 -0.514 0.000 1.046 50 I HN -0.114 nan 8.210 nan 0.000 0.405 51 V N 0.682 120.474 119.914 -0.204 0.000 2.407 51 V HA -0.292 3.824 4.120 -0.006 0.000 0.248 51 V C 2.462 178.458 176.094 -0.164 0.000 1.055 51 V CA 1.982 64.187 62.300 -0.158 0.000 1.049 51 V CB -0.704 31.061 31.823 -0.097 0.000 0.662 51 V HN 0.489 nan 8.190 nan 0.000 0.455 52 E N 0.476 120.591 120.200 -0.142 0.000 2.085 52 E HA -0.334 4.012 4.350 -0.006 0.000 0.194 52 E C 2.219 178.717 176.600 -0.170 0.000 0.994 52 E CA 1.801 58.120 56.400 -0.136 0.000 0.801 52 E CB -0.034 29.603 29.700 -0.105 0.000 0.743 52 E HN 0.473 nan 8.360 nan 0.000 0.453 53 K N 0.793 121.085 120.400 -0.181 0.000 2.026 53 K HA -0.110 4.206 4.320 -0.006 0.000 0.208 53 K C 2.100 178.499 176.600 -0.335 0.000 1.048 53 K CA 1.327 57.474 56.287 -0.233 0.000 0.929 53 K CB -0.442 31.933 32.500 -0.209 0.000 0.713 53 K HN 0.194 nan 8.250 nan 0.000 0.439 54 L N -0.055 120.982 121.223 -0.310 0.000 2.083 54 L HA -0.130 4.206 4.340 -0.006 0.000 0.209 54 L C 2.258 178.900 176.870 -0.380 0.000 1.083 54 L CA 0.859 55.490 54.840 -0.349 0.000 0.752 54 L CB -0.456 41.424 42.059 -0.298 0.000 0.899 54 L HN -0.013 nan 8.230 nan 0.000 0.433 55 V N -0.097 119.628 119.914 -0.314 0.000 2.626 55 V HA -0.210 3.906 4.120 -0.006 0.000 0.252 55 V C 2.632 178.544 176.094 -0.302 0.000 1.067 55 V CA 1.783 63.904 62.300 -0.298 0.000 1.081 55 V CB -0.322 31.372 31.823 -0.215 0.000 0.686 55 V HN 0.621 nan 8.190 nan 0.000 0.468 56 S N -0.188 115.348 115.700 -0.273 0.000 2.474 56 S HA 0.017 4.483 4.470 -0.006 0.000 0.235 56 S C 0.834 175.264 174.600 -0.283 0.000 0.997 56 S CA 0.310 58.367 58.200 -0.237 0.000 0.949 56 S CB -0.789 62.298 63.200 -0.188 0.000 0.766 56 S HN 0.495 nan 8.310 nan 0.000 0.517 57 L N 3.453 124.437 121.223 -0.399 0.000 2.597 57 L HA 0.173 4.509 4.340 -0.006 0.000 0.271 57 L C -1.345 175.162 176.870 -0.605 0.000 1.157 57 L CA -1.292 53.273 54.840 -0.459 0.000 0.928 57 L CB -0.014 41.723 42.059 -0.536 0.000 1.216 57 L HN 0.153 nan 8.230 nan 0.000 0.481 58 P HA -0.117 nan 4.420 nan 0.000 0.274 58 P C -0.264 176.972 177.300 -0.107 0.000 1.370 58 P CA 0.258 63.243 63.100 -0.192 0.000 0.760 58 P CB -0.552 31.109 31.700 -0.065 0.000 1.308 59 F N -1.835 118.124 119.950 0.016 0.000 2.403 59 F HA 0.507 5.030 4.527 -0.006 0.000 0.326 59 F C 1.399 177.206 175.800 0.012 0.000 1.081 59 F CA -1.176 56.839 58.000 0.025 0.000 1.041 59 F CB 0.095 39.123 39.000 0.047 0.000 1.234 59 F HN -0.374 nan 8.300 nan 0.000 0.503 60 Q N 0.659 120.642 119.800 0.306 0.000 2.259 60 Q HA 0.223 4.559 4.340 -0.006 0.000 0.201 60 Q C -0.297 175.844 176.000 0.235 0.000 0.938 60 Q CA 1.041 56.958 55.803 0.189 0.000 0.872 60 Q CB 0.193 28.994 28.738 0.105 0.000 0.971 60 Q HN 0.730 nan 8.270 nan 0.000 0.494 61 K N -0.192 120.346 120.400 0.231 0.000 2.469 61 K HA 0.633 4.949 4.320 -0.006 0.000 0.254 61 K C -1.511 175.052 176.600 -0.060 0.000 0.939 61 K CA -0.548 55.809 56.287 0.118 0.000 0.812 61 K CB 3.289 35.819 32.500 0.051 0.000 1.301 61 K HN -0.161 nan 8.250 nan 0.000 0.433 62 V N 1.630 121.475 119.914 -0.116 0.000 2.969 62 V HA 0.366 4.482 4.120 -0.006 0.000 0.304 62 V C -1.932 174.086 176.094 -0.126 0.000 1.192 62 V CA -0.389 61.713 62.300 -0.330 0.000 0.962 62 V CB 2.201 33.594 31.823 -0.716 0.000 1.045 62 V HN 0.852 nan 8.190 nan 0.000 0.428 63 Q N 3.658 123.352 119.800 -0.177 0.000 2.274 63 Q HA 0.519 4.855 4.340 -0.006 0.000 0.268 63 Q C -1.781 174.127 176.000 -0.153 0.000 1.015 63 Q CA -0.667 55.089 55.803 -0.078 0.000 0.775 63 Q CB 1.623 30.333 28.738 -0.047 0.000 1.256 63 Q HN 0.939 nan 8.270 nan 0.000 0.442 64 H N 2.332 121.305 119.070 -0.163 0.000 2.502 64 H HA 0.448 5.000 4.556 -0.007 0.000 0.327 64 H C -0.677 174.593 175.328 -0.097 0.000 1.099 64 H CA -0.287 55.619 56.048 -0.237 0.000 1.323 64 H CB 0.817 30.258 29.762 -0.536 0.000 1.450 64 H HN 0.232 nan 8.280 nan 0.000 0.502 65 R N 3.523 124.079 120.500 0.093 0.000 2.412 65 R HA 0.295 4.632 4.340 -0.006 0.000 0.304 65 R C -0.656 175.691 176.300 0.077 0.000 1.066 65 R CA -0.553 55.587 56.100 0.067 0.000 0.923 65 R CB 0.680 30.996 30.300 0.027 0.000 1.156 65 R HN 0.662 nan 8.270 nan 0.000 0.513 66 I N 2.318 122.932 120.570 0.074 0.000 2.556 66 I HA -0.011 4.155 4.170 -0.006 0.000 0.284 66 I C 1.549 177.663 176.117 -0.005 0.000 1.114 66 I CA 0.466 61.796 61.300 0.051 0.000 1.418 66 I CB 1.091 39.166 38.000 0.124 0.000 1.394 66 I HN 0.607 nan 8.210 nan 0.000 0.552 67 T N -0.381 114.130 114.554 -0.072 0.000 2.978 67 T HA 0.117 4.463 4.350 -0.006 0.000 0.248 67 T C 0.559 175.225 174.700 -0.056 0.000 1.018 67 T CA 0.215 62.274 62.100 -0.068 0.000 1.026 67 T CB 0.283 69.087 68.868 -0.106 0.000 1.032 67 T HN 0.676 nan 8.240 nan 0.000 0.485 68 T N -0.248 114.267 114.554 -0.066 0.000 2.956 68 T HA 0.708 5.054 4.350 -0.006 0.000 0.312 68 T C -1.519 173.181 174.700 0.000 0.000 1.151 68 T CA -0.881 61.197 62.100 -0.037 0.000 1.024 68 T CB 2.144 70.975 68.868 -0.062 0.000 1.140 68 T HN 0.353 nan 8.240 nan 0.000 0.473 69 L N 1.873 123.114 121.223 0.031 0.000 2.505 69 L HA 0.687 5.023 4.340 -0.006 0.000 0.266 69 L C -1.911 174.990 176.870 0.052 0.000 0.954 69 L CA -0.426 54.455 54.840 0.069 0.000 0.852 69 L CB 1.742 43.870 42.059 0.115 0.000 1.282 69 L HN 0.824 nan 8.230 nan 0.000 0.403 70 D N 4.452 124.881 120.400 0.047 0.000 2.879 70 D HA 0.719 5.356 4.640 -0.006 0.000 0.236 70 D C -1.180 175.142 176.300 0.036 0.000 1.171 70 D CA -0.281 53.737 54.000 0.031 0.000 0.868 70 D CB 2.527 43.329 40.800 0.002 0.000 1.598 70 D HN 0.637 nan 8.370 nan 0.000 0.497 71 A N 1.863 124.704 122.820 0.035 0.000 2.475 71 A HA 0.700 5.016 4.320 -0.006 0.000 0.301 71 A C -1.066 176.494 177.584 -0.039 0.000 1.059 71 A CA -0.603 51.450 52.037 0.028 0.000 0.710 71 A CB 2.203 21.257 19.000 0.090 0.000 1.288 71 A HN 0.465 nan 8.150 nan 0.000 0.408 72 Q N 1.147 120.876 119.800 -0.118 0.000 2.418 72 Q HA 0.468 4.804 4.340 -0.006 0.000 0.282 72 Q C -2.863 172.917 176.000 -0.368 0.000 1.044 72 Q CA -2.069 53.554 55.803 -0.301 0.000 0.813 72 Q CB 3.231 31.836 28.738 -0.223 0.000 1.428 72 Q HN 0.572 nan 8.270 nan 0.000 0.402 73 P HA 0.040 nan 4.420 nan 0.000 0.276 73 P C -0.509 176.667 177.300 -0.208 0.000 1.235 73 P CA 0.227 63.091 63.100 -0.394 0.000 0.772 73 P CB 1.160 32.543 31.700 -0.529 0.000 0.871 74 A N 3.021 125.782 122.820 -0.098 0.000 2.169 74 A HA 0.175 4.491 4.320 -0.006 0.000 0.212 74 A C 0.925 178.469 177.584 -0.066 0.000 1.153 74 A CA 1.173 53.141 52.037 -0.116 0.000 0.756 74 A CB -0.420 18.480 19.000 -0.165 0.000 0.813 74 A HN 0.755 nan 8.150 nan 0.000 0.471 75 S N -2.845 112.837 115.700 -0.031 0.000 2.656 75 S HA 0.423 4.889 4.470 -0.006 0.000 0.265 75 S C -2.931 171.618 174.600 -0.085 0.000 1.132 75 S CA -0.119 58.071 58.200 -0.017 0.000 0.819 75 S CB 0.696 63.960 63.200 0.106 0.000 1.119 75 S HN -0.065 nan 8.310 nan 0.000 0.476 76 P HA 0.193 nan 4.420 nan 0.000 0.253 76 P C -0.222 176.760 177.300 -0.531 0.000 1.260 76 P CA 0.518 63.366 63.100 -0.421 0.000 0.800 76 P CB -0.539 30.819 31.700 -0.570 0.000 1.162 77 Y N -0.325 119.996 120.300 0.035 0.000 2.756 77 Y HA 0.443 4.989 4.550 -0.006 0.000 0.300 77 Y C 1.825 177.751 175.900 0.044 0.000 1.113 77 Y CA 0.191 58.310 58.100 0.031 0.000 1.291 77 Y CB 0.030 38.496 38.460 0.010 0.000 1.175 77 Y HN 0.071 nan 8.280 nan 0.000 0.534 78 G N -0.130 108.760 108.800 0.150 0.000 2.241 78 G HA2 -0.299 3.658 3.960 -0.006 0.000 0.244 78 G HA3 -0.299 3.658 3.960 -0.006 0.000 0.244 78 G C -0.056 174.965 174.900 0.201 0.000 0.998 78 G CA 0.145 45.343 45.100 0.163 0.000 0.621 78 G HN 0.444 nan 8.290 nan 0.000 0.519 79 D N 0.566 121.066 120.400 0.167 0.000 2.339 79 D HA 0.521 5.157 4.640 -0.006 0.000 0.245 79 D C 0.207 176.596 176.300 0.149 0.000 1.115 79 D CA -0.294 53.798 54.000 0.153 0.000 0.917 79 D CB 1.986 42.886 40.800 0.167 0.000 1.192 79 D HN 0.429 nan 8.370 nan 0.000 0.428 80 V N 0.722 120.683 119.914 0.079 0.000 2.735 80 V HA 0.319 4.435 4.120 -0.006 0.000 0.310 80 V C -0.488 175.620 176.094 0.023 0.000 1.061 80 V CA -1.070 61.240 62.300 0.017 0.000 0.913 80 V CB 1.747 33.520 31.823 -0.085 0.000 1.005 80 V HN 0.498 nan 8.190 nan 0.000 0.428 81 L N 4.789 125.995 121.223 -0.029 0.000 2.307 81 L HA 0.795 5.131 4.340 -0.006 0.000 0.284 81 L C -0.657 176.216 176.870 0.004 0.000 1.023 81 L CA 0.028 54.850 54.840 -0.030 0.000 0.810 81 L CB 1.683 43.675 42.059 -0.111 0.000 1.231 81 L HN 0.483 nan 8.230 nan 0.000 0.423 82 V N 5.997 125.950 119.914 0.064 0.000 2.577 82 V HA 0.512 4.628 4.120 -0.006 0.000 0.303 82 V C -0.255 175.887 176.094 0.081 0.000 1.042 82 V CA -0.545 61.812 62.300 0.094 0.000 0.872 82 V CB 1.667 33.598 31.823 0.179 0.000 0.998 82 V HN 0.873 nan 8.190 nan 0.000 0.423 83 M N 5.601 125.229 119.600 0.047 0.000 2.294 83 M HA 0.755 5.231 4.480 -0.006 0.000 0.335 83 M C -1.870 174.452 176.300 0.037 0.000 1.079 83 M CA -0.426 54.881 55.300 0.011 0.000 0.982 83 M CB 1.515 34.101 32.600 -0.022 0.000 1.651 83 M HN 0.599 nan 8.290 nan 0.000 0.437 84 I N 3.145 123.736 120.570 0.036 0.000 2.608 84 I HA 0.614 4.780 4.170 -0.006 0.000 0.295 84 I C -0.335 175.700 176.117 -0.136 0.000 1.049 84 I CA -0.276 61.059 61.300 0.058 0.000 1.063 84 I CB 2.596 40.783 38.000 0.311 0.000 1.248 84 I HN 0.743 nan 8.210 nan 0.000 0.424 85 T N 0.924 115.304 114.554 -0.289 0.000 2.909 85 T HA 0.979 5.325 4.350 -0.006 0.000 0.299 85 T C -0.379 173.881 174.700 -0.733 0.000 1.073 85 T CA -0.594 61.158 62.100 -0.580 0.000 0.999 85 T CB 2.053 70.709 68.868 -0.354 0.000 1.098 85 T HN 1.086 nan 8.240 nan 0.000 0.477 86 G N 0.979 109.091 108.800 -1.146 0.000 2.427 86 G HA2 0.523 4.479 3.960 -0.006 0.000 0.306 86 G HA3 0.523 4.479 3.960 -0.006 0.000 0.306 86 G C -2.251 172.394 174.900 -0.425 0.000 1.280 86 G CA -0.799 43.894 45.100 -0.678 0.000 0.837 86 G HN 0.732 nan 8.290 nan 0.000 0.482 87 D N -0.171 120.209 120.400 -0.033 0.000 2.185 87 D HA 0.607 5.244 4.640 -0.006 0.000 0.247 87 D C -0.884 175.503 176.300 0.145 0.000 1.027 87 D CA -0.226 53.804 54.000 0.050 0.000 0.861 87 D CB 2.513 43.303 40.800 -0.015 0.000 1.202 87 D HN 0.305 nan 8.370 nan 0.000 0.453 88 L N 2.158 123.412 121.223 0.051 0.000 2.343 88 L HA 0.400 4.736 4.340 -0.006 0.000 0.278 88 L C -1.363 175.418 176.870 -0.149 0.000 0.996 88 L CA -0.435 54.309 54.840 -0.161 0.000 0.831 88 L CB 1.095 43.023 42.059 -0.218 0.000 1.232 88 L HN 0.276 nan 8.230 nan 0.000 0.413 89 L N 6.622 127.740 121.223 -0.176 0.000 2.255 89 L HA 0.481 4.817 4.340 -0.006 0.000 0.289 89 L C -0.508 176.252 176.870 -0.184 0.000 1.046 89 L CA -0.247 54.515 54.840 -0.129 0.000 0.816 89 L CB 0.958 42.964 42.059 -0.088 0.000 1.197 89 L HN 0.537 nan 8.230 nan 0.000 0.427 90 I N 3.593 124.073 120.570 -0.151 0.000 2.336 90 I HA 0.277 4.443 4.170 -0.006 0.000 0.292 90 I C 0.104 176.179 176.117 -0.071 0.000 0.991 90 I CA -0.420 60.773 61.300 -0.178 0.000 1.227 90 I CB 1.180 39.112 38.000 -0.114 0.000 1.366 90 I HN 0.645 nan 8.210 nan 0.000 0.466 91 D N 4.016 124.383 120.400 -0.055 0.000 3.321 91 D HA -0.239 4.397 4.640 -0.006 0.000 0.178 91 D C 0.694 176.994 176.300 -0.000 0.000 1.208 91 D CA 1.203 55.210 54.000 0.013 0.000 1.074 91 D CB -0.152 40.681 40.800 0.054 0.000 0.560 91 D HN 0.572 nan 8.370 nan 0.000 0.618 92 E N 1.445 121.653 120.200 0.013 0.000 2.437 92 E HA 0.224 4.571 4.350 -0.006 0.000 0.189 92 E C 0.260 176.863 176.600 0.005 0.000 1.054 92 E CA 0.735 57.140 56.400 0.008 0.000 0.874 92 E CB -0.499 29.209 29.700 0.014 0.000 1.011 92 E HN 0.552 nan 8.360 nan 0.000 0.474 93 E N 0.816 121.017 120.200 0.002 0.000 2.415 93 E HA 0.176 4.522 4.350 -0.006 0.000 0.263 93 E C 1.082 177.679 176.600 -0.004 0.000 0.995 93 E CA 0.699 57.101 56.400 0.003 0.000 0.915 93 E CB -0.332 29.370 29.700 0.004 0.000 0.951 93 E HN 0.367 nan 8.360 nan 0.000 0.449 94 Q N 2.753 122.553 119.800 0.000 0.000 2.096 94 Q HA -0.041 4.295 4.340 -0.006 0.000 0.197 94 Q C 0.938 176.935 176.000 -0.006 0.000 0.964 94 Q CA 1.138 56.939 55.803 -0.003 0.000 0.838 94 Q CB -0.173 28.565 28.738 0.001 0.000 0.906 94 Q HN 0.691 nan 8.270 nan 0.000 0.444 95 N N 1.676 120.374 118.700 -0.002 0.000 2.422 95 N HA 0.295 5.032 4.740 -0.006 0.000 0.264 95 N C -2.474 173.029 175.510 -0.011 0.000 1.063 95 N CA -1.213 51.835 53.050 -0.005 0.000 0.959 95 N CB 1.597 40.086 38.487 0.003 0.000 1.087 95 N HN 0.438 nan 8.380 nan 0.000 0.483 96 P HA 0.163 nan 4.420 nan 0.000 0.276 96 P C -0.744 176.534 177.300 -0.036 0.000 1.252 96 P CA -0.406 62.674 63.100 -0.032 0.000 0.802 96 P CB 1.133 32.812 31.700 -0.035 0.000 1.035 97 Q N 1.054 120.827 119.800 -0.044 0.000 2.282 97 Q HA 0.349 4.685 4.340 -0.006 0.000 0.260 97 Q C 0.158 176.110 176.000 -0.080 0.000 0.964 97 Q CA -0.658 55.099 55.803 -0.078 0.000 0.880 97 Q CB 1.564 30.262 28.738 -0.068 0.000 1.286 97 Q HN 0.332 nan 8.270 nan 0.000 0.445 98 R N 2.147 122.550 120.500 -0.162 0.000 2.441 98 R HA 0.442 4.778 4.340 -0.006 0.000 0.284 98 R C -0.080 176.114 176.300 -0.177 0.000 1.070 98 R CA -0.105 55.888 56.100 -0.178 0.000 1.047 98 R CB 0.020 30.189 30.300 -0.217 0.000 1.016 98 R HN 0.553 nan 8.270 nan 0.000 0.477 99 F N -1.826 117.960 119.950 -0.273 0.000 2.613 99 F HA 0.679 5.203 4.527 -0.005 0.000 0.314 99 F C -0.864 174.751 175.800 -0.307 0.000 1.075 99 F CA -0.889 56.883 58.000 -0.381 0.000 0.945 99 F CB 1.823 40.630 39.000 -0.321 0.000 1.310 99 F HN 0.200 nan 8.300 nan 0.000 0.467 100 S N 1.419 116.961 115.700 -0.262 0.000 2.538 100 S HA 0.608 5.074 4.470 -0.006 0.000 0.288 100 S C -1.536 173.031 174.600 -0.055 0.000 1.108 100 S CA -0.694 57.367 58.200 -0.233 0.000 0.971 100 S CB 1.836 64.900 63.200 -0.227 0.000 1.041 100 S HN 0.821 nan 8.310 nan 0.000 0.483 101 Q N 1.477 121.299 119.800 0.037 0.000 2.377 101 Q HA 0.757 5.093 4.340 -0.006 0.000 0.279 101 Q C -2.084 173.827 176.000 -0.148 0.000 1.049 101 Q CA -0.592 55.221 55.803 0.017 0.000 0.825 101 Q CB 2.126 30.999 28.738 0.225 0.000 1.401 101 Q HN 0.507 nan 8.270 nan 0.000 0.404 102 V N 4.406 124.176 119.914 -0.240 0.000 2.709 102 V HA 0.709 4.825 4.120 -0.006 0.000 0.308 102 V C -1.822 174.117 176.094 -0.257 0.000 1.062 102 V CA -0.393 61.794 62.300 -0.189 0.000 0.901 102 V CB 1.480 33.268 31.823 -0.058 0.000 1.003 102 V HN 0.790 nan 8.190 nan 0.000 0.425 103 F N 5.261 125.254 119.950 0.071 0.000 2.520 103 F HA 0.556 5.080 4.527 -0.005 0.000 0.322 103 F C -0.334 175.521 175.800 0.091 0.000 1.103 103 F CA -0.674 57.362 58.000 0.060 0.000 0.926 103 F CB 1.827 40.815 39.000 -0.021 0.000 1.154 103 F HN 0.644 nan 8.300 nan 0.000 0.453 104 H N 4.545 123.743 119.070 0.214 0.000 2.638 104 H HA 0.507 5.060 4.556 -0.005 0.000 0.303 104 H C -1.366 173.963 175.328 0.001 0.000 1.034 104 H CA -0.873 55.234 56.048 0.098 0.000 1.225 104 H CB 0.483 30.348 29.762 0.172 0.000 1.394 104 H HN 0.540 nan 8.280 nan 0.000 0.477 105 L N 5.938 127.147 121.223 -0.024 0.000 2.307 105 L HA 0.349 4.685 4.340 -0.006 0.000 0.282 105 L C -0.246 176.421 176.870 -0.337 0.000 1.051 105 L CA -0.821 53.797 54.840 -0.370 0.000 0.804 105 L CB 1.338 42.942 42.059 -0.758 0.000 1.197 105 L HN 0.461 nan 8.230 nan 0.000 0.431 106 I N 4.385 124.660 120.570 -0.492 0.000 2.378 106 I HA 0.352 4.519 4.170 -0.006 0.000 0.291 106 I C -2.100 173.912 176.117 -0.174 0.000 0.992 106 I CA -2.772 58.255 61.300 -0.455 0.000 1.154 106 I CB 1.432 38.856 38.000 -0.959 0.000 1.315 106 I HN 0.295 nan 8.210 nan 0.000 0.448 107 P HA 0.070 nan 4.420 nan 0.000 0.265 107 P C -0.815 176.407 177.300 -0.130 0.000 1.193 107 P CA 0.246 63.216 63.100 -0.216 0.000 0.765 107 P CB 0.876 32.485 31.700 -0.151 0.000 0.823 108 D N 1.764 122.050 120.400 -0.190 0.000 2.470 108 D HA 0.435 5.071 4.640 -0.006 0.000 0.233 108 D C 0.698 176.936 176.300 -0.103 0.000 1.372 108 D CA 0.231 54.210 54.000 -0.035 0.000 0.994 108 D CB 0.514 41.397 40.800 0.139 0.000 1.377 108 D HN 0.582 nan 8.370 nan 0.000 0.586 109 G N 3.045 111.792 108.800 -0.088 0.000 2.561 109 G HA2 -0.384 3.573 3.960 -0.006 0.000 0.289 109 G HA3 -0.384 3.573 3.960 -0.006 0.000 0.289 109 G C 0.943 175.757 174.900 -0.143 0.000 1.169 109 G CA 0.428 45.474 45.100 -0.090 0.000 0.980 109 G HN 1.020 nan 8.290 nan 0.000 0.550 110 N N 0.106 118.726 118.700 -0.133 0.000 2.268 110 N HA 0.604 5.340 4.740 -0.006 0.000 0.204 110 N C 1.007 176.393 175.510 -0.207 0.000 1.124 110 N CA 1.899 54.858 53.050 -0.152 0.000 0.838 110 N CB 0.514 38.942 38.487 -0.098 0.000 0.994 110 N HN 1.159 nan 8.380 nan 0.000 0.489 111 S N -2.079 113.461 115.700 -0.266 0.000 4.205 111 S HA 0.830 5.296 4.470 -0.006 0.000 0.268 111 S C -1.710 172.520 174.600 -0.618 0.000 1.082 111 S CA -0.241 57.785 58.200 -0.290 0.000 1.431 111 S CB 0.511 63.697 63.200 -0.024 0.000 1.370 111 S HN 0.350 nan 8.310 nan 0.000 0.740 112 Y N -0.240 119.937 120.300 -0.204 0.000 2.689 112 Y HA 0.592 5.139 4.550 -0.006 0.000 0.333 112 Y C -1.105 174.643 175.900 -0.254 0.000 1.190 112 Y CA -0.993 56.857 58.100 -0.417 0.000 1.063 112 Y CB 1.217 39.126 38.460 -0.919 0.000 1.294 112 Y HN 0.752 nan 8.280 nan 0.000 0.466 113 Y N -1.969 118.269 120.300 -0.103 0.000 2.576 113 Y HA 0.838 5.384 4.550 -0.006 0.000 0.346 113 Y C -1.623 174.217 175.900 -0.101 0.000 1.018 113 Y CA -1.862 56.217 58.100 -0.035 0.000 1.050 113 Y CB 0.752 39.230 38.460 0.029 0.000 1.280 113 Y HN 0.301 nan 8.280 nan 0.000 0.474 114 V N 4.735 124.703 119.914 0.090 0.000 2.385 114 V HA 0.084 4.200 4.120 -0.006 0.000 0.269 114 V C 0.125 176.388 176.094 0.281 0.000 1.043 114 V CA 0.042 62.349 62.300 0.013 0.000 0.906 114 V CB 0.319 32.043 31.823 -0.165 0.000 0.995 114 V HN 0.971 nan 8.190 nan 0.000 0.467 115 F N 4.184 124.140 119.950 0.010 0.000 2.274 115 F HA 0.293 4.816 4.527 -0.007 0.000 0.288 115 F C 1.088 177.011 175.800 0.204 0.000 1.069 115 F CA 0.643 58.707 58.000 0.106 0.000 1.343 115 F CB 0.544 39.433 39.000 -0.186 0.000 1.089 115 F HN 0.442 nan 8.300 nan 0.000 0.517 116 N N 1.166 120.069 118.700 0.338 0.000 2.321 116 N HA 0.187 4.923 4.740 -0.006 0.000 0.299 116 N C -1.866 173.855 175.510 0.352 0.000 1.048 116 N CA -0.283 52.943 53.050 0.294 0.000 0.836 116 N CB 1.685 40.402 38.487 0.383 0.000 1.269 116 N HN 0.077 nan 8.380 nan 0.000 0.486 117 D N 2.542 123.130 120.400 0.313 0.000 2.602 117 D HA 0.402 5.038 4.640 -0.006 0.000 0.245 117 D C -1.071 175.356 176.300 0.211 0.000 1.325 117 D CA -0.289 53.913 54.000 0.336 0.000 0.952 117 D CB 0.765 41.903 40.800 0.563 0.000 1.317 117 D HN 0.390 nan 8.370 nan 0.000 0.577 118 I N 3.844 124.477 120.570 0.104 0.000 2.418 118 I HA 0.437 4.603 4.170 -0.006 0.000 0.287 118 I C -0.897 175.281 176.117 0.103 0.000 1.008 118 I CA -1.080 60.281 61.300 0.102 0.000 1.104 118 I CB 1.674 39.705 38.000 0.052 0.000 1.264 118 I HN 0.248 nan 8.210 nan 0.000 0.438 119 F N 6.830 126.750 119.950 -0.051 0.000 2.540 119 F HA 0.674 5.199 4.527 -0.004 0.000 0.317 119 F C -0.880 174.802 175.800 -0.196 0.000 1.104 119 F CA -0.433 57.493 58.000 -0.123 0.000 0.913 119 F CB 1.267 40.173 39.000 -0.157 0.000 1.170 119 F HN 0.301 nan 8.300 nan 0.000 0.450 120 R N 6.183 126.122 120.500 -0.935 0.000 2.604 120 R HA 0.471 4.807 4.340 -0.006 0.000 0.281 120 R C -1.667 174.132 176.300 -0.835 0.000 1.020 120 R CA -0.854 54.827 56.100 -0.699 0.000 0.899 120 R CB 2.345 32.453 30.300 -0.321 0.000 1.205 120 R HN 0.764 nan 8.270 nan 0.000 0.450 121 L N 3.146 124.031 121.223 -0.563 0.000 2.312 121 L HA 0.382 4.718 4.340 -0.006 0.000 0.281 121 L C 0.000 176.598 176.870 -0.453 0.000 1.070 121 L CA -0.605 53.954 54.840 -0.469 0.000 0.805 121 L CB 0.940 42.812 42.059 -0.312 0.000 1.174 121 L HN 0.366 nan 8.230 nan 0.000 0.434 122 N N 3.294 121.702 118.700 -0.487 0.000 2.408 122 N HA 0.369 5.105 4.740 -0.006 0.000 0.280 122 N C -1.264 173.968 175.510 -0.464 0.000 1.002 122 N CA -0.400 52.440 53.050 -0.350 0.000 0.907 122 N CB 1.561 39.904 38.487 -0.240 0.000 1.161 122 N HN 0.307 nan 8.380 nan 0.000 0.488 123 Y N -0.017 120.250 120.300 -0.056 0.000 2.377 123 Y HA 0.253 4.798 4.550 -0.007 0.000 0.339 123 Y C 1.318 177.196 175.900 -0.036 0.000 1.011 123 Y CA -0.814 57.264 58.100 -0.038 0.000 1.093 123 Y CB 1.278 39.723 38.460 -0.025 0.000 1.201 123 Y HN 0.447 nan 8.280 nan 0.000 0.455 124 S N 0.000 115.765 115.700 0.108 0.000 2.498 124 S HA 0.000 4.466 4.470 -0.006 0.000 0.327 124 S CA 0.000 58.231 58.200 0.051 0.000 1.107 124 S CB 0.000 63.215 63.200 0.026 0.000 0.593 124 S HN 0.000 nan 8.310 nan 0.000 0.517