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 3hei_1_M DATA FIRST_RESID 1 DATA SEQUENCE EVVLLDFAAA GGELGWLTHP YGKGWDLMQN IMNDMPIYMY SVcNVMSGDQ DATA SEQUENCE DNWLRTNWVY RGEAERIFIE LKFTVRDcNS FPGGASScKE TFNLYYAESD DATA SEQUENCE LDYGTNFQKR LFTKIDTIAP DEITVSSDFE ARHVKLNVEE RSVGPLTRKG DATA SEQUENCE FYLAFQDIGA cVALLSVRVY YKKC 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.481 176.600 -0.199 0.000 1.382 1 E CA 0.000 56.316 56.400 -0.141 0.000 0.976 1 E CB 0.000 29.566 29.700 -0.223 0.000 0.812 2 V N 2.509 122.221 119.914 -0.336 0.000 2.378 2 V HA 0.282 4.400 4.120 -0.002 0.000 0.288 2 V C -0.084 175.937 176.094 -0.121 0.000 1.016 2 V CA -0.835 61.259 62.300 -0.343 0.000 0.840 2 V CB 1.640 33.056 31.823 -0.679 0.000 0.994 2 V HN 0.469 nan 8.190 nan 0.000 0.431 3 V N 6.656 126.579 119.914 0.015 0.000 2.488 3 V HA 0.258 4.377 4.120 -0.002 0.000 0.277 3 V C 0.909 177.102 176.094 0.166 0.000 1.046 3 V CA 0.027 62.410 62.300 0.138 0.000 0.986 3 V CB 1.308 33.193 31.823 0.102 0.000 0.989 3 V HN 0.756 nan 8.190 nan 0.000 0.475 4 L N 4.389 125.759 121.223 0.244 0.000 2.470 4 L HA 0.384 4.723 4.340 -0.002 0.000 0.219 4 L C 0.101 177.088 176.870 0.194 0.000 1.071 4 L CA 0.640 55.619 54.840 0.231 0.000 0.850 4 L CB 0.477 42.726 42.059 0.317 0.000 1.040 4 L HN 0.483 nan 8.230 nan 0.000 0.475 5 L N -0.626 120.744 121.223 0.245 0.000 2.472 5 L HA 0.541 4.880 4.340 -0.002 0.000 0.260 5 L C -2.029 175.020 176.870 0.298 0.000 0.963 5 L CA -0.211 54.788 54.840 0.266 0.000 0.829 5 L CB 2.183 44.424 42.059 0.303 0.000 1.348 5 L HN -0.206 nan 8.230 nan 0.000 0.408 6 D N 2.676 123.247 120.400 0.286 0.000 2.323 6 D HA 0.134 4.773 4.640 -0.002 0.000 0.242 6 D C 0.197 176.654 176.300 0.261 0.000 1.347 6 D CA -0.357 53.802 54.000 0.265 0.000 0.988 6 D CB 0.645 41.543 40.800 0.163 0.000 1.314 6 D HN 0.398 nan 8.370 nan 0.000 0.564 7 F N 3.979 124.058 119.950 0.214 0.000 2.095 7 F HA -0.055 4.471 4.527 -0.002 0.000 0.298 7 F C 1.895 177.698 175.800 0.006 0.000 1.104 7 F CA 2.106 60.157 58.000 0.084 0.000 1.232 7 F CB -0.057 38.987 39.000 0.073 0.000 0.987 7 F HN 0.400 nan 8.300 nan 0.000 0.475 8 A N 0.186 122.969 122.820 -0.062 0.000 2.015 8 A HA 0.070 4.388 4.320 -0.002 0.000 0.219 8 A C 2.239 179.717 177.584 -0.177 0.000 1.163 8 A CA 1.339 53.267 52.037 -0.183 0.000 0.646 8 A CB -1.424 17.602 19.000 0.043 0.000 0.806 8 A HN 0.514 nan 8.150 nan 0.000 0.448 9 A N -0.682 122.082 122.820 -0.094 0.000 2.208 9 A HA 0.438 4.757 4.320 -0.002 0.000 0.209 9 A C 2.105 179.617 177.584 -0.119 0.000 1.161 9 A CA 1.126 53.120 52.037 -0.072 0.000 0.782 9 A CB -0.528 18.464 19.000 -0.013 0.000 0.816 9 A HN 0.879 nan 8.150 nan 0.000 0.477 10 A N -1.102 121.591 122.820 -0.211 0.000 2.167 10 A HA 0.374 4.692 4.320 -0.002 0.000 0.214 10 A C 1.830 179.243 177.584 -0.285 0.000 1.151 10 A CA 1.135 53.036 52.037 -0.225 0.000 0.735 10 A CB -0.935 17.902 19.000 -0.271 0.000 0.802 10 A HN 1.771 nan 8.150 nan 0.000 0.467 11 G N -1.949 106.661 108.800 -0.316 0.000 2.221 11 G HA2 0.121 4.079 3.960 -0.002 0.000 0.265 11 G HA3 0.121 4.079 3.960 -0.002 0.000 0.265 11 G C 1.468 175.974 174.900 -0.657 0.000 1.041 11 G CA 0.885 45.818 45.100 -0.280 0.000 0.807 11 G HN 2.069 nan 8.290 nan 0.000 0.502 12 G N -1.203 106.960 108.800 -1.060 0.000 2.179 12 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.260 12 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.260 12 G C 0.766 175.230 174.900 -0.728 0.000 0.977 12 G CA 1.162 45.306 45.100 -1.592 0.000 0.641 12 G HN 0.864 nan 8.290 nan 0.000 0.533 13 E N -0.707 119.222 120.200 -0.453 0.000 2.478 13 E HA 0.300 4.649 4.350 -0.002 0.000 0.194 13 E C 0.987 177.504 176.600 -0.138 0.000 1.045 13 E CA -0.137 56.124 56.400 -0.231 0.000 0.868 13 E CB 0.547 30.155 29.700 -0.154 0.000 0.885 13 E HN 0.493 nan 8.360 nan 0.000 0.505 14 L N 1.261 122.377 121.223 -0.179 0.000 2.272 14 L HA 0.391 4.730 4.340 -0.002 0.000 0.289 14 L C -0.176 176.661 176.870 -0.054 0.000 1.032 14 L CA -0.561 54.239 54.840 -0.067 0.000 0.810 14 L CB 1.131 43.133 42.059 -0.095 0.000 1.205 14 L HN -0.062 nan 8.230 nan 0.000 0.422 15 G N 4.534 113.395 108.800 0.101 0.000 2.671 15 G HA2 0.301 4.259 3.960 -0.002 0.000 0.318 15 G HA3 0.301 4.259 3.960 -0.002 0.000 0.318 15 G C -1.250 173.873 174.900 0.372 0.000 1.250 15 G CA -0.360 44.856 45.100 0.194 0.000 1.028 15 G HN 0.424 nan 8.290 nan 0.000 0.501 16 W N 1.956 123.397 121.300 0.234 0.000 2.303 16 W HA 0.442 5.101 4.660 -0.001 0.000 0.334 16 W C 0.480 176.988 176.519 -0.019 0.000 1.197 16 W CA -1.544 55.827 57.345 0.042 0.000 1.262 16 W CB 1.143 30.492 29.460 -0.186 0.000 1.153 16 W HN 0.341 nan 8.180 nan 0.000 0.596 17 L N 3.186 124.517 121.223 0.179 0.000 2.456 17 L HA 0.302 4.640 4.340 -0.002 0.000 0.272 17 L C 0.626 177.461 176.870 -0.059 0.000 1.189 17 L CA 0.548 55.417 54.840 0.048 0.000 0.846 17 L CB 0.469 42.506 42.059 -0.038 0.000 1.111 17 L HN 0.507 nan 8.230 nan 0.000 0.475 18 T N 0.730 115.292 114.554 0.013 0.000 2.893 18 T HA 0.524 4.873 4.350 -0.002 0.000 0.291 18 T C -0.966 173.793 174.700 0.098 0.000 1.028 18 T CA -0.734 61.386 62.100 0.032 0.000 0.995 18 T CB 1.515 70.459 68.868 0.127 0.000 1.051 18 T HN 0.801 nan 8.240 nan 0.000 0.470 19 H N 0.918 120.002 119.070 0.024 0.000 2.974 19 H HA 0.558 5.113 4.556 -0.002 0.000 0.366 19 H C -3.153 172.298 175.328 0.205 0.000 1.155 19 H CA -1.648 54.458 56.048 0.096 0.000 1.186 19 H CB 2.114 31.895 29.762 0.032 0.000 1.799 19 H HN 0.435 nan 8.280 nan 0.000 0.541 20 P HA -0.008 nan 4.420 nan 0.000 0.269 20 P C -1.042 176.215 177.300 -0.071 0.000 1.209 20 P CA 0.031 62.793 63.100 -0.563 0.000 0.776 20 P CB 0.119 31.632 31.700 -0.313 0.000 0.876 21 Y N 1.859 122.122 120.300 -0.061 0.000 2.717 21 Y HA 0.244 4.793 4.550 -0.002 0.000 0.330 21 Y C 1.524 177.430 175.900 0.011 0.000 1.217 21 Y CA 1.188 59.298 58.100 0.018 0.000 1.506 21 Y CB -0.243 38.244 38.460 0.044 0.000 1.268 21 Y HN 0.797 nan 8.280 nan 0.000 0.561 22 G N 3.710 112.104 108.800 -0.677 0.000 2.253 22 G HA2 -0.280 3.678 3.960 -0.002 0.000 0.251 22 G HA3 -0.280 3.678 3.960 -0.002 0.000 0.251 22 G C 0.217 174.977 174.900 -0.233 0.000 0.998 22 G CA 0.349 45.078 45.100 -0.618 0.000 0.621 22 G HN 0.657 nan 8.290 nan 0.000 0.524 23 K N 0.002 120.322 120.400 -0.133 0.000 2.245 23 K HA 0.596 4.914 4.320 -0.002 0.000 0.234 23 K C 1.223 177.797 176.600 -0.043 0.000 1.021 23 K CA 0.018 56.258 56.287 -0.077 0.000 0.898 23 K CB 1.458 33.923 32.500 -0.059 0.000 1.163 23 K HN 1.194 nan 8.250 nan 0.000 0.459 24 G N 0.834 109.592 108.800 -0.069 0.000 2.531 24 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.274 24 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.274 24 G C -1.015 173.837 174.900 -0.080 0.000 1.159 24 G CA -0.052 44.978 45.100 -0.117 0.000 0.969 24 G HN 0.612 nan 8.290 nan 0.000 0.554 25 W N 2.480 123.786 121.300 0.010 0.000 2.347 25 W HA 0.485 5.144 4.660 -0.002 0.000 0.333 25 W C 0.367 176.965 176.519 0.133 0.000 1.383 25 W CA 0.477 57.858 57.345 0.060 0.000 1.283 25 W CB 0.350 29.822 29.460 0.020 0.000 1.253 25 W HN 0.377 nan 8.180 nan 0.000 0.563 26 D N 2.469 123.098 120.400 0.382 0.000 2.481 26 D HA 0.219 4.858 4.640 -0.002 0.000 0.244 26 D C -1.037 175.411 176.300 0.247 0.000 1.057 26 D CA -0.917 53.253 54.000 0.283 0.000 0.848 26 D CB 2.498 43.371 40.800 0.122 0.000 1.388 26 D HN 0.110 nan 8.370 nan 0.000 0.475 27 L N 3.047 124.325 121.223 0.091 0.000 2.369 27 L HA 0.237 4.576 4.340 -0.002 0.000 0.279 27 L C -0.750 176.090 176.870 -0.051 0.000 1.108 27 L CA 0.230 54.934 54.840 -0.226 0.000 0.852 27 L CB 0.071 41.992 42.059 -0.231 0.000 1.169 27 L HN 0.225 nan 8.230 nan 0.000 0.452 28 M N 4.440 124.013 119.600 -0.046 0.000 2.598 28 M HA 0.481 4.959 4.480 -0.002 0.000 0.317 28 M C -0.689 175.570 176.300 -0.068 0.000 1.179 28 M CA -0.426 54.862 55.300 -0.020 0.000 0.936 28 M CB 1.829 34.427 32.600 -0.003 0.000 1.713 28 M HN 0.534 nan 8.290 nan 0.000 0.460 29 Q N 1.423 121.141 119.800 -0.136 0.000 2.337 29 Q HA 0.611 4.950 4.340 -0.002 0.000 0.266 29 Q C -0.926 174.946 176.000 -0.214 0.000 1.023 29 Q CA -0.659 54.949 55.803 -0.325 0.000 0.829 29 Q CB 2.618 31.130 28.738 -0.376 0.000 1.306 29 Q HN 0.558 nan 8.270 nan 0.000 0.449 30 N N 1.455 120.019 118.700 -0.226 0.000 2.732 30 N HA 0.544 5.283 4.740 -0.002 0.000 0.259 30 N C -1.320 174.106 175.510 -0.140 0.000 1.402 30 N CA -0.550 52.418 53.050 -0.136 0.000 0.829 30 N CB 1.925 40.362 38.487 -0.083 0.000 1.495 30 N HN 0.394 nan 8.380 nan 0.000 0.511 31 I N 1.472 121.985 120.570 -0.094 0.000 2.404 31 I HA 0.436 4.605 4.170 -0.002 0.000 0.293 31 I C -0.369 175.714 176.117 -0.056 0.000 0.992 31 I CA -0.336 60.918 61.300 -0.078 0.000 1.149 31 I CB 1.695 39.656 38.000 -0.065 0.000 1.315 31 I HN 0.301 nan 8.210 nan 0.000 0.446 32 M N 6.638 126.209 119.600 -0.048 0.000 2.267 32 M HA 0.383 4.862 4.480 -0.002 0.000 0.289 32 M C -0.993 175.290 176.300 -0.028 0.000 1.043 32 M CA -0.285 54.994 55.300 -0.035 0.000 0.928 32 M CB 1.156 33.736 32.600 -0.033 0.000 1.613 32 M HN 0.604 nan 8.290 nan 0.000 0.450 33 N N 3.173 121.859 118.700 -0.022 0.000 2.740 33 N HA -0.187 4.552 4.740 -0.002 0.000 0.248 33 N C -0.844 174.654 175.510 -0.020 0.000 1.062 33 N CA 1.626 54.666 53.050 -0.018 0.000 0.704 33 N CB -1.507 36.972 38.487 -0.014 0.000 0.968 33 N HN 0.972 nan 8.380 nan 0.000 0.547 34 D N -2.709 117.677 120.400 -0.023 0.000 2.983 34 D HA -0.217 4.422 4.640 -0.002 0.000 0.225 34 D C -0.326 175.957 176.300 -0.027 0.000 1.174 34 D CA 1.026 55.011 54.000 -0.024 0.000 0.831 34 D CB -0.607 40.182 40.800 -0.019 0.000 1.104 34 D HN 0.426 nan 8.370 nan 0.000 0.421 35 M N 0.097 119.678 119.600 -0.032 0.000 2.383 35 M HA 0.347 4.826 4.480 -0.002 0.000 0.325 35 M C -2.422 173.845 176.300 -0.054 0.000 1.092 35 M CA -1.928 53.352 55.300 -0.034 0.000 0.961 35 M CB 1.680 34.265 32.600 -0.025 0.000 1.672 35 M HN -0.310 nan 8.290 nan 0.000 0.438 36 P HA 0.398 nan 4.420 nan 0.000 0.282 36 P C -1.025 176.197 177.300 -0.129 0.000 1.262 36 P CA -0.168 62.861 63.100 -0.119 0.000 0.773 36 P CB 0.306 31.942 31.700 -0.106 0.000 0.879 37 I N 0.882 121.338 120.570 -0.191 0.000 3.002 37 I HA 0.595 4.764 4.170 -0.002 0.000 0.310 37 I C -0.985 174.950 176.117 -0.304 0.000 1.087 37 I CA -1.541 59.678 61.300 -0.135 0.000 1.017 37 I CB 1.905 39.877 38.000 -0.046 0.000 1.226 37 I HN 0.115 nan 8.210 nan 0.000 0.443 38 Y N 3.268 123.511 120.300 -0.095 0.000 2.549 38 Y HA 0.791 5.340 4.550 -0.002 0.000 0.339 38 Y C 0.182 176.118 175.900 0.060 0.000 1.053 38 Y CA -0.788 57.265 58.100 -0.078 0.000 1.105 38 Y CB 2.097 40.444 38.460 -0.189 0.000 1.258 38 Y HN 0.639 nan 8.280 nan 0.000 0.478 39 M N 0.236 119.949 119.600 0.189 0.000 2.603 39 M HA 0.521 5.000 4.480 -0.002 0.000 0.275 39 M C -2.378 173.890 176.300 -0.054 0.000 1.226 39 M CA -0.993 54.410 55.300 0.171 0.000 0.870 39 M CB 2.339 35.013 32.600 0.122 0.000 1.716 39 M HN 0.536 nan 8.290 nan 0.000 0.482 40 Y N 1.303 121.614 120.300 0.018 0.000 2.326 40 Y HA 0.632 5.181 4.550 -0.001 0.000 0.337 40 Y C 0.436 176.484 175.900 0.248 0.000 1.023 40 Y CA 0.233 58.388 58.100 0.092 0.000 1.143 40 Y CB 1.677 40.103 38.460 -0.057 0.000 1.183 40 Y HN 0.822 nan 8.280 nan 0.000 0.485 41 S N 2.688 118.626 115.700 0.398 0.000 2.595 41 S HA 0.853 5.322 4.470 -0.002 0.000 0.281 41 S C -1.627 172.958 174.600 -0.025 0.000 1.117 41 S CA -0.786 57.536 58.200 0.202 0.000 0.873 41 S CB 1.939 65.195 63.200 0.093 0.000 1.108 41 S HN 0.555 nan 8.310 nan 0.000 0.477 42 V N 0.394 120.095 119.914 -0.354 0.000 3.012 42 V HA 0.766 4.885 4.120 -0.002 0.000 0.307 42 V C -1.334 174.577 176.094 -0.305 0.000 1.166 42 V CA -0.409 61.602 62.300 -0.481 0.000 0.974 42 V CB 1.812 32.992 31.823 -1.071 0.000 1.040 42 V HN 1.421 nan 8.190 nan 0.000 0.428 43 c N 5.565 124.042 118.600 -0.206 0.000 3.319 43 c HA 0.455 5.024 4.570 -0.002 0.000 0.200 43 c C -0.010 173.987 174.090 -0.156 0.000 1.332 43 c CA -0.622 55.631 56.329 -0.126 0.000 1.170 43 c CB -1.316 41.191 42.510 -0.004 0.000 1.855 43 c HN 0.929 nan 8.230 nan 0.000 0.593 44 N N 1.376 119.963 118.700 -0.188 0.000 3.034 44 N HA 0.182 4.921 4.740 -0.002 0.000 0.265 44 N C 1.035 176.426 175.510 -0.198 0.000 1.166 44 N CA -0.181 52.764 53.050 -0.175 0.000 1.081 44 N CB 0.976 39.376 38.487 -0.146 0.000 1.378 44 N HN 0.580 nan 8.380 nan 0.000 0.520 45 V N -1.311 118.429 119.914 -0.290 0.000 3.633 45 V HA 0.162 4.281 4.120 -0.002 0.000 0.283 45 V C 1.211 177.129 176.094 -0.293 0.000 1.305 45 V CA 0.432 62.530 62.300 -0.337 0.000 1.153 45 V CB -0.200 31.280 31.823 -0.571 0.000 0.950 45 V HN 0.496 nan 8.190 nan 0.000 0.432 46 M N 1.286 120.747 119.600 -0.232 0.000 2.657 46 M HA 0.312 4.791 4.480 -0.002 0.000 0.262 46 M C 0.988 177.223 176.300 -0.108 0.000 1.213 46 M CA 0.834 56.033 55.300 -0.170 0.000 1.182 46 M CB -0.002 32.507 32.600 -0.151 0.000 1.303 46 M HN 0.640 nan 8.290 nan 0.000 0.501 47 S N 0.548 116.189 115.700 -0.099 0.000 2.449 47 S HA 0.748 5.217 4.470 -0.002 0.000 0.310 47 S C 0.257 174.818 174.600 -0.064 0.000 1.096 47 S CA -0.669 57.490 58.200 -0.068 0.000 1.095 47 S CB 2.039 65.203 63.200 -0.060 0.000 1.007 47 S HN 0.289 nan 8.310 nan 0.000 0.474 48 G N 0.534 109.307 108.800 -0.045 0.000 2.494 48 G HA2 0.464 4.423 3.960 -0.002 0.000 0.270 48 G HA3 0.464 4.423 3.960 -0.002 0.000 0.270 48 G C -0.457 174.430 174.900 -0.021 0.000 1.423 48 G CA -0.563 44.517 45.100 -0.034 0.000 1.055 48 G HN 0.763 nan 8.290 nan 0.000 0.536 49 D N -1.052 119.344 120.400 -0.006 0.000 2.800 49 D HA -0.098 4.541 4.640 -0.002 0.000 0.232 49 D C 0.256 176.563 176.300 0.013 0.000 1.137 49 D CA 0.782 54.788 54.000 0.010 0.000 0.718 49 D CB -0.606 40.200 40.800 0.010 0.000 1.084 49 D HN 0.252 nan 8.370 nan 0.000 0.432 50 Q N 0.288 120.089 119.800 0.001 0.000 2.299 50 Q HA 0.438 4.777 4.340 -0.002 0.000 0.246 50 Q C 0.126 176.150 176.000 0.039 0.000 0.935 50 Q CA 0.257 56.058 55.803 -0.002 0.000 0.887 50 Q CB 1.387 30.096 28.738 -0.048 0.000 1.223 50 Q HN 0.148 nan 8.270 nan 0.000 0.439 51 D N 1.893 122.339 120.400 0.077 0.000 2.934 51 D HA 0.141 4.780 4.640 -0.002 0.000 0.249 51 D C -1.264 175.195 176.300 0.265 0.000 1.293 51 D CA -0.285 53.818 54.000 0.171 0.000 0.812 51 D CB 0.095 41.041 40.800 0.243 0.000 1.439 51 D HN 0.299 nan 8.370 nan 0.000 0.555 52 N N 1.431 120.220 118.700 0.148 0.000 2.408 52 N HA 0.325 5.064 4.740 -0.002 0.000 0.280 52 N C -0.799 174.936 175.510 0.376 0.000 1.002 52 N CA -0.194 53.007 53.050 0.251 0.000 0.907 52 N CB 1.058 39.557 38.487 0.021 0.000 1.161 52 N HN 0.190 nan 8.380 nan 0.000 0.488 53 W N 1.917 123.396 121.300 0.297 0.000 2.529 53 W HA 0.478 5.137 4.660 -0.002 0.000 0.321 53 W C -0.305 176.091 176.519 -0.205 0.000 1.047 53 W CA -0.711 56.656 57.345 0.038 0.000 1.216 53 W CB 1.096 30.479 29.460 -0.128 0.000 1.357 53 W HN 0.245 nan 8.180 nan 0.000 0.489 54 L N 4.921 125.941 121.223 -0.339 0.000 2.319 54 L HA 0.550 4.889 4.340 -0.002 0.000 0.281 54 L C -0.477 176.156 176.870 -0.395 0.000 1.005 54 L CA -0.878 53.647 54.840 -0.524 0.000 0.828 54 L CB 0.900 42.301 42.059 -1.096 0.000 1.227 54 L HN 0.411 nan 8.230 nan 0.000 0.415 55 R N 3.074 123.318 120.500 -0.427 0.000 2.387 55 R HA 0.481 4.819 4.340 -0.002 0.000 0.314 55 R C -0.253 175.756 176.300 -0.486 0.000 0.958 55 R CA -0.182 55.671 56.100 -0.413 0.000 0.846 55 R CB 1.216 31.245 30.300 -0.452 0.000 1.147 55 R HN 0.860 nan 8.270 nan 0.000 0.447 56 T N 1.385 115.529 114.554 -0.683 0.000 2.734 56 T HA -0.001 4.347 4.350 -0.002 0.000 0.314 56 T C 0.772 175.312 174.700 -0.266 0.000 1.057 56 T CA -0.654 60.746 62.100 -1.167 0.000 1.047 56 T CB 0.346 68.725 68.868 -0.814 0.000 0.991 56 T HN 0.734 nan 8.240 nan 0.000 0.540 57 N N -0.115 118.555 118.700 -0.050 0.000 2.267 57 N HA -0.085 4.654 4.740 -0.002 0.000 0.226 57 N C -0.434 175.224 175.510 0.246 0.000 1.314 57 N CA -0.491 52.731 53.050 0.286 0.000 0.887 57 N CB 0.152 38.858 38.487 0.366 0.000 1.120 57 N HN 0.819 nan 8.380 nan 0.000 0.440 58 W N 0.728 122.011 121.300 -0.028 0.000 2.216 58 W HA 0.307 4.965 4.660 -0.002 0.000 0.326 58 W C -0.879 175.421 176.519 -0.366 0.000 1.319 58 W CA -0.437 56.618 57.345 -0.482 0.000 1.213 58 W CB 0.337 29.544 29.460 -0.422 0.000 1.171 58 W HN 0.202 nan 8.180 nan 0.000 0.557 59 V N 8.465 127.786 119.914 -0.988 0.000 2.378 59 V HA 0.087 4.206 4.120 -0.002 0.000 0.288 59 V C -0.554 174.785 176.094 -1.258 0.000 1.016 59 V CA -1.245 60.462 62.300 -0.987 0.000 0.840 59 V CB 0.625 31.663 31.823 -1.308 0.000 0.994 59 V HN 0.351 nan 8.190 nan 0.000 0.431 60 Y N 4.594 124.367 120.300 -0.877 0.000 2.729 60 Y HA 0.004 4.553 4.550 -0.002 0.000 0.331 60 Y C 1.621 177.275 175.900 -0.410 0.000 1.208 60 Y CA 0.572 58.257 58.100 -0.692 0.000 1.521 60 Y CB 0.458 38.716 38.460 -0.337 0.000 1.233 60 Y HN 0.676 nan 8.280 nan 0.000 0.539 61 R N 4.033 124.299 120.500 -0.390 0.000 2.115 61 R HA 0.066 4.405 4.340 -0.002 0.000 0.226 61 R C 1.615 177.961 176.300 0.077 0.000 1.100 61 R CA 1.075 57.154 56.100 -0.036 0.000 0.980 61 R CB -0.479 29.776 30.300 -0.074 0.000 0.875 61 R HN 1.093 nan 8.270 nan 0.000 0.445 62 G N 1.242 110.187 108.800 0.243 0.000 2.634 62 G HA2 -0.433 3.526 3.960 -0.002 0.000 0.318 62 G HA3 -0.433 3.526 3.960 -0.002 0.000 0.318 62 G C 0.156 175.089 174.900 0.055 0.000 1.207 62 G CA 0.753 46.037 45.100 0.306 0.000 0.987 62 G HN 0.647 nan 8.290 nan 0.000 0.547 63 E N 0.643 120.802 120.200 -0.068 0.000 2.685 63 E HA 0.636 4.985 4.350 -0.002 0.000 0.208 63 E C 0.668 176.980 176.600 -0.480 0.000 0.996 63 E CA 0.217 56.509 56.400 -0.180 0.000 1.054 63 E CB 0.504 30.157 29.700 -0.079 0.000 1.075 63 E HN 1.050 nan 8.360 nan 0.000 0.460 64 A N 1.213 123.624 122.820 -0.681 0.000 2.462 64 A HA 0.063 4.381 4.320 -0.002 0.000 0.243 64 A C 0.756 178.149 177.584 -0.319 0.000 1.076 64 A CA -0.055 51.529 52.037 -0.754 0.000 0.773 64 A CB 0.672 19.424 19.000 -0.413 0.000 1.010 64 A HN 0.449 nan 8.150 nan 0.000 0.493 65 E N 0.891 120.952 120.200 -0.231 0.000 2.354 65 E HA 0.103 4.452 4.350 -0.002 0.000 0.203 65 E C 0.641 177.143 176.600 -0.163 0.000 0.841 65 E CA -0.063 56.245 56.400 -0.153 0.000 1.046 65 E CB 0.333 29.971 29.700 -0.103 0.000 1.040 65 E HN 0.679 nan 8.360 nan 0.000 0.504 66 R N 1.617 122.035 120.500 -0.136 0.000 2.480 66 R HA 0.387 4.726 4.340 -0.002 0.000 0.306 66 R C -0.656 175.511 176.300 -0.222 0.000 0.958 66 R CA -0.489 55.477 56.100 -0.223 0.000 0.861 66 R CB 1.005 31.197 30.300 -0.181 0.000 1.171 66 R HN 0.111 nan 8.270 nan 0.000 0.445 67 I N 0.411 120.732 120.570 -0.415 0.000 2.525 67 I HA 0.546 4.715 4.170 -0.002 0.000 0.301 67 I C -1.223 174.514 176.117 -0.633 0.000 0.992 67 I CA -0.867 60.217 61.300 -0.359 0.000 1.162 67 I CB 1.356 39.113 38.000 -0.405 0.000 1.332 67 I HN 0.355 nan 8.210 nan 0.000 0.458 68 F N 5.242 124.930 119.950 -0.437 0.000 2.458 68 F HA 0.636 5.162 4.527 -0.002 0.000 0.336 68 F C -0.126 175.467 175.800 -0.345 0.000 1.114 68 F CA -0.647 57.042 58.000 -0.518 0.000 0.987 68 F CB 1.741 40.147 39.000 -0.990 0.000 1.130 68 F HN 0.282 nan 8.300 nan 0.000 0.458 69 I N 2.568 123.138 120.570 -0.000 0.000 2.411 69 I HA 0.277 4.446 4.170 -0.002 0.000 0.284 69 I C -0.562 175.694 176.117 0.231 0.000 1.012 69 I CA -0.492 60.885 61.300 0.129 0.000 1.119 69 I CB 1.639 39.682 38.000 0.072 0.000 1.261 69 I HN 0.575 nan 8.210 nan 0.000 0.448 70 E N 7.603 128.000 120.200 0.329 0.000 2.151 70 E HA 0.574 4.923 4.350 -0.002 0.000 0.275 70 E C -1.495 175.307 176.600 0.337 0.000 0.936 70 E CA -0.625 55.974 56.400 0.332 0.000 0.777 70 E CB 1.383 31.299 29.700 0.359 0.000 1.108 70 E HN 0.552 nan 8.360 nan 0.000 0.401 71 L N 4.449 125.886 121.223 0.357 0.000 2.341 71 L HA 0.505 4.844 4.340 -0.002 0.000 0.278 71 L C -0.262 176.897 176.870 0.482 0.000 1.005 71 L CA -0.856 54.234 54.840 0.418 0.000 0.818 71 L CB 1.692 44.022 42.059 0.450 0.000 1.259 71 L HN 0.363 nan 8.230 nan 0.000 0.418 72 K N 4.414 125.053 120.400 0.398 0.000 2.292 72 K HA 0.749 5.068 4.320 -0.002 0.000 0.257 72 K C -1.178 175.627 176.600 0.340 0.000 0.940 72 K CA -0.529 55.930 56.287 0.287 0.000 0.811 72 K CB 2.150 34.737 32.500 0.145 0.000 1.120 72 K HN 0.451 nan 8.250 nan 0.000 0.428 73 F N -1.845 118.171 119.950 0.110 0.000 2.693 73 F HA 0.464 4.990 4.527 -0.002 0.000 0.309 73 F C -0.754 175.091 175.800 0.076 0.000 1.129 73 F CA -1.114 56.944 58.000 0.096 0.000 0.948 73 F CB 1.247 40.343 39.000 0.159 0.000 1.315 73 F HN 0.413 nan 8.300 nan 0.000 0.447 74 T N -0.273 114.374 114.554 0.155 0.000 2.918 74 T HA 0.857 5.206 4.350 -0.002 0.000 0.286 74 T C -1.244 173.602 174.700 0.243 0.000 1.026 74 T CA -0.839 61.302 62.100 0.068 0.000 1.031 74 T CB 1.803 70.666 68.868 -0.007 0.000 1.046 74 T HN 0.792 nan 8.240 nan 0.000 0.479 75 V N 1.506 121.535 119.914 0.192 0.000 2.760 75 V HA 0.605 4.724 4.120 -0.002 0.000 0.309 75 V C -0.112 176.069 176.094 0.144 0.000 1.077 75 V CA -1.099 61.340 62.300 0.232 0.000 0.910 75 V CB 1.965 33.990 31.823 0.336 0.000 1.008 75 V HN 1.024 nan 8.190 nan 0.000 0.424 76 R N 2.309 122.906 120.500 0.161 0.000 2.474 76 R HA 0.318 4.657 4.340 -0.002 0.000 0.295 76 R C -0.302 176.076 176.300 0.131 0.000 0.980 76 R CA -0.599 55.580 56.100 0.132 0.000 0.934 76 R CB 1.158 31.559 30.300 0.168 0.000 1.101 76 R HN 0.880 nan 8.270 nan 0.000 0.469 77 D N 3.091 123.529 120.400 0.063 0.000 2.417 77 D HA -0.029 4.610 4.640 -0.002 0.000 0.250 77 D C 0.578 176.943 176.300 0.109 0.000 1.166 77 D CA -0.035 54.007 54.000 0.071 0.000 0.881 77 D CB 0.856 41.676 40.800 0.034 0.000 1.164 77 D HN 0.626 nan 8.370 nan 0.000 0.467 78 c N 3.524 122.241 118.600 0.194 0.000 2.413 78 c HA -0.107 4.462 4.570 -0.002 0.000 0.292 78 c C 1.882 176.131 174.090 0.265 0.000 1.435 78 c CA 0.393 56.901 56.329 0.299 0.000 1.791 78 c CB -1.475 41.146 42.510 0.185 0.000 1.784 78 c HN 0.641 nan 8.230 nan 0.000 0.548 79 N N 0.076 118.855 118.700 0.132 0.000 2.280 79 N HA -0.023 4.716 4.740 -0.002 0.000 0.192 79 N C 1.370 176.895 175.510 0.024 0.000 1.109 79 N CA 0.350 53.452 53.050 0.088 0.000 0.855 79 N CB 0.147 38.668 38.487 0.056 0.000 0.974 79 N HN 0.552 nan 8.380 nan 0.000 0.482 80 S N -0.591 115.053 115.700 -0.094 0.000 2.597 80 S HA 0.215 4.684 4.470 -0.002 0.000 0.224 80 S C -0.162 174.188 174.600 -0.417 0.000 0.955 80 S CA -0.532 57.517 58.200 -0.253 0.000 0.933 80 S CB -0.457 62.566 63.200 -0.295 0.000 0.788 80 S HN 0.033 nan 8.310 nan 0.000 0.488 81 F N 2.195 122.126 119.950 -0.031 0.000 2.332 81 F HA 0.442 4.968 4.527 -0.002 0.000 0.368 81 F C -1.544 174.227 175.800 -0.049 0.000 1.110 81 F CA -2.300 55.666 58.000 -0.055 0.000 1.087 81 F CB 1.188 40.163 39.000 -0.042 0.000 1.235 81 F HN 0.007 nan 8.300 nan 0.000 0.470 82 P HA -0.228 nan 4.420 nan 0.000 0.219 82 P C 1.725 179.053 177.300 0.046 0.000 1.151 82 P CA 1.598 64.720 63.100 0.036 0.000 0.850 82 P CB 0.198 31.899 31.700 0.002 0.000 0.784 83 G N -2.345 106.494 108.800 0.065 0.000 2.396 83 G HA2 0.194 4.153 3.960 -0.002 0.000 0.214 83 G HA3 0.194 4.153 3.960 -0.002 0.000 0.214 83 G C 1.183 176.104 174.900 0.036 0.000 1.166 83 G CA 1.108 46.228 45.100 0.034 0.000 0.793 83 G HN 0.490 nan 8.290 nan 0.000 0.533 84 G N -1.216 107.626 108.800 0.069 0.000 4.020 84 G HA2 0.382 4.341 3.960 -0.002 0.000 0.195 84 G HA3 0.382 4.341 3.960 -0.002 0.000 0.195 84 G C 0.585 175.523 174.900 0.064 0.000 1.819 84 G CA 0.953 46.090 45.100 0.061 0.000 1.109 84 G HN 1.836 nan 8.290 nan 0.000 0.385 85 A N -0.283 122.524 122.820 -0.022 0.000 2.026 85 A HA 0.188 4.507 4.320 -0.002 0.000 0.259 85 A C 1.571 179.138 177.584 -0.029 0.000 1.374 85 A CA 1.701 53.683 52.037 -0.092 0.000 0.717 85 A CB -1.765 17.101 19.000 -0.224 0.000 1.187 85 A HN 2.251 nan 8.150 nan 0.000 0.296 86 S N 0.862 116.544 115.700 -0.030 0.000 2.368 86 S HA -0.066 4.402 4.470 -0.002 0.000 0.225 86 S C 1.472 176.058 174.600 -0.023 0.000 1.030 86 S CA 1.737 59.928 58.200 -0.015 0.000 0.999 86 S CB -0.302 62.890 63.200 -0.014 0.000 0.844 86 S HN 1.979 nan 8.310 nan 0.000 0.459 87 S N 0.714 116.384 115.700 -0.050 0.000 2.849 87 S HA 0.421 4.890 4.470 -0.002 0.000 0.244 87 S C -0.161 174.401 174.600 -0.063 0.000 1.297 87 S CA -0.639 57.531 58.200 -0.049 0.000 1.241 87 S CB -0.690 62.475 63.200 -0.059 0.000 0.958 87 S HN 0.504 nan 8.310 nan 0.000 0.489 88 c N 2.060 120.637 118.600 -0.038 0.000 2.455 88 c HA 0.698 5.267 4.570 -0.002 0.000 0.320 88 c C -0.580 173.527 174.090 0.028 0.000 1.226 88 c CA -0.504 55.812 56.329 -0.021 0.000 1.569 88 c CB 0.748 43.251 42.510 -0.012 0.000 2.200 88 c HN 0.682 nan 8.230 nan 0.000 0.491 89 K N 3.171 123.597 120.400 0.043 0.000 2.433 89 K HA 0.423 4.742 4.320 -0.002 0.000 0.252 89 K C -0.595 176.062 176.600 0.095 0.000 1.015 89 K CA -0.517 55.808 56.287 0.062 0.000 0.860 89 K CB 1.959 34.489 32.500 0.051 0.000 1.359 89 K HN 0.630 nan 8.250 nan 0.000 0.452 90 E N 0.863 121.126 120.200 0.104 0.000 2.789 90 E HA 0.070 4.419 4.350 -0.002 0.000 0.208 90 E C -0.777 175.913 176.600 0.150 0.000 0.988 90 E CA -0.127 56.355 56.400 0.137 0.000 1.092 90 E CB 1.132 30.907 29.700 0.126 0.000 1.066 90 E HN 0.626 nan 8.360 nan 0.000 0.465 91 T N -2.038 112.598 114.554 0.136 0.000 2.865 91 T HA 0.706 5.055 4.350 -0.002 0.000 0.294 91 T C -0.633 174.187 174.700 0.200 0.000 1.119 91 T CA -0.981 61.186 62.100 0.112 0.000 1.007 91 T CB 1.369 70.249 68.868 0.021 0.000 1.225 91 T HN 0.109 nan 8.240 nan 0.000 0.515 92 F N -0.852 119.096 119.950 -0.004 0.000 2.629 92 F HA 0.804 5.330 4.527 -0.002 0.000 0.316 92 F C -1.121 174.685 175.800 0.010 0.000 1.081 92 F CA -1.273 56.740 58.000 0.022 0.000 0.954 92 F CB 1.355 40.407 39.000 0.086 0.000 1.337 92 F HN 0.465 nan 8.300 nan 0.000 0.474 93 N N 1.725 120.519 118.700 0.156 0.000 2.405 93 N HA 0.498 5.236 4.740 -0.002 0.000 0.299 93 N C -1.733 173.844 175.510 0.111 0.000 1.075 93 N CA -0.502 52.559 53.050 0.018 0.000 0.884 93 N CB 2.369 40.918 38.487 0.104 0.000 1.194 93 N HN 0.755 nan 8.380 nan 0.000 0.491 94 L N 2.486 123.670 121.223 -0.066 0.000 2.307 94 L HA 0.513 4.852 4.340 -0.002 0.000 0.284 94 L C -1.483 175.336 176.870 -0.085 0.000 1.023 94 L CA -0.319 54.505 54.840 -0.025 0.000 0.810 94 L CB 0.316 42.338 42.059 -0.061 0.000 1.231 94 L HN 0.409 nan 8.230 nan 0.000 0.423 95 Y N 4.138 124.409 120.300 -0.049 0.000 2.634 95 Y HA 0.657 5.206 4.550 -0.002 0.000 0.340 95 Y C -0.832 175.258 175.900 0.315 0.000 1.058 95 Y CA -0.459 57.750 58.100 0.183 0.000 1.081 95 Y CB 1.936 40.583 38.460 0.311 0.000 1.295 95 Y HN 0.613 nan 8.280 nan 0.000 0.487 96 Y N -0.698 119.856 120.300 0.422 0.000 2.597 96 Y HA 0.950 5.498 4.550 -0.002 0.000 0.340 96 Y C -1.763 174.233 175.900 0.158 0.000 1.097 96 Y CA -1.606 56.680 58.100 0.310 0.000 1.037 96 Y CB 1.456 39.958 38.460 0.071 0.000 1.305 96 Y HN 0.715 nan 8.280 nan 0.000 0.463 97 A N 2.238 124.887 122.820 -0.283 0.000 2.455 97 A HA 0.572 4.891 4.320 -0.002 0.000 0.300 97 A C -1.446 176.059 177.584 -0.132 0.000 1.040 97 A CA -0.914 50.747 52.037 -0.627 0.000 0.697 97 A CB 1.511 19.754 19.000 -1.262 0.000 1.265 97 A HN 0.810 nan 8.150 nan 0.000 0.407 98 E N 0.849 120.969 120.200 -0.135 0.000 2.277 98 E HA 0.637 4.986 4.350 -0.002 0.000 0.274 98 E C -0.145 176.525 176.600 0.117 0.000 1.022 98 E CA -0.264 56.187 56.400 0.085 0.000 0.853 98 E CB 1.572 31.310 29.700 0.063 0.000 1.086 98 E HN 0.794 nan 8.360 nan 0.000 0.397 99 S N 0.668 116.506 115.700 0.229 0.000 2.615 99 S HA 0.259 4.728 4.470 -0.002 0.000 0.269 99 S C -0.480 174.274 174.600 0.258 0.000 1.161 99 S CA -0.903 57.452 58.200 0.257 0.000 0.817 99 S CB 1.343 64.797 63.200 0.424 0.000 1.131 99 S HN 0.403 nan 8.310 nan 0.000 0.467 100 D N 0.625 121.099 120.400 0.123 0.000 2.349 100 D HA 0.293 4.932 4.640 -0.002 0.000 0.214 100 D C 0.376 176.645 176.300 -0.052 0.000 1.063 100 D CA 0.419 54.480 54.000 0.103 0.000 0.847 100 D CB 0.131 40.945 40.800 0.023 0.000 0.933 100 D HN 0.598 nan 8.370 nan 0.000 0.513 101 L N -1.992 118.996 121.223 -0.392 0.000 2.469 101 L HA 0.571 4.910 4.340 -0.002 0.000 0.256 101 L C -0.953 175.026 176.870 -1.485 0.000 1.006 101 L CA -1.196 53.074 54.840 -0.950 0.000 0.832 101 L CB 2.156 43.792 42.059 -0.704 0.000 1.421 101 L HN -0.409 nan 8.230 nan 0.000 0.410 102 D N 0.208 119.631 120.400 -1.629 0.000 2.295 102 D HA 0.264 4.903 4.640 -0.002 0.000 0.248 102 D C -0.247 175.705 176.300 -0.580 0.000 1.154 102 D CA 0.108 53.422 54.000 -1.144 0.000 0.857 102 D CB 0.856 41.131 40.800 -0.875 0.000 1.117 102 D HN 0.483 nan 8.370 nan 0.000 0.468 103 Y N 2.918 123.184 120.300 -0.056 0.000 2.461 103 Y HA 0.250 4.799 4.550 -0.002 0.000 0.277 103 Y C 1.997 177.903 175.900 0.011 0.000 1.182 103 Y CA 0.268 58.353 58.100 -0.025 0.000 1.276 103 Y CB 0.150 38.606 38.460 -0.006 0.000 1.087 103 Y HN 0.694 nan 8.280 nan 0.000 0.519 104 G N 0.998 109.894 108.800 0.160 0.000 2.629 104 G HA2 -0.482 3.477 3.960 -0.002 0.000 0.313 104 G HA3 -0.482 3.477 3.960 -0.002 0.000 0.313 104 G C 1.417 176.402 174.900 0.142 0.000 1.217 104 G CA 1.458 46.638 45.100 0.134 0.000 0.994 104 G HN 0.447 nan 8.290 nan 0.000 0.549 105 T N -0.989 113.631 114.554 0.110 0.000 3.081 105 T HA 0.149 4.498 4.350 -0.002 0.000 0.255 105 T C 0.938 175.698 174.700 0.100 0.000 1.113 105 T CA 1.051 63.212 62.100 0.103 0.000 1.082 105 T CB -0.320 68.600 68.868 0.087 0.000 0.939 105 T HN 0.616 nan 8.240 nan 0.000 0.506 106 N N 1.735 120.490 118.700 0.091 0.000 2.411 106 N HA 0.130 4.869 4.740 -0.002 0.000 0.282 106 N C -1.428 174.106 175.510 0.039 0.000 1.322 106 N CA -0.221 52.857 53.050 0.046 0.000 0.943 106 N CB -0.042 38.472 38.487 0.045 0.000 1.266 106 N HN 0.349 nan 8.380 nan 0.000 0.486 107 F N 3.357 123.204 119.950 -0.171 0.000 2.375 107 F HA 0.257 4.783 4.527 -0.002 0.000 0.361 107 F C -0.677 174.920 175.800 -0.339 0.000 1.117 107 F CA -0.835 57.006 58.000 -0.265 0.000 1.037 107 F CB 0.931 39.756 39.000 -0.291 0.000 1.192 107 F HN 0.250 nan 8.300 nan 0.000 0.452 108 Q N 6.747 126.079 119.800 -0.780 0.000 2.506 108 Q HA 0.119 4.458 4.340 -0.002 0.000 0.242 108 Q C 1.098 176.549 176.000 -0.916 0.000 1.060 108 Q CA -0.222 55.126 55.803 -0.759 0.000 0.826 108 Q CB 1.533 29.964 28.738 -0.513 0.000 1.169 108 Q HN 0.875 nan 8.270 nan 0.000 0.521 109 K N 2.102 121.624 120.400 -1.463 0.000 2.152 109 K HA -0.152 4.167 4.320 -0.002 0.000 0.206 109 K C 1.490 177.702 176.600 -0.646 0.000 1.048 109 K CA 1.164 56.577 56.287 -1.456 0.000 0.933 109 K CB 0.319 31.910 32.500 -1.515 0.000 0.721 109 K HN 0.302 nan 8.250 nan 0.000 0.447 110 R N 0.369 120.594 120.500 -0.459 0.000 2.189 110 R HA 0.027 4.366 4.340 -0.002 0.000 0.218 110 R C 1.914 178.114 176.300 -0.168 0.000 1.074 110 R CA 0.527 56.476 56.100 -0.252 0.000 0.991 110 R CB 0.032 30.197 30.300 -0.225 0.000 0.883 110 R HN 0.227 nan 8.270 nan 0.000 0.457 111 L N 0.358 121.458 121.223 -0.205 0.000 2.551 111 L HA 0.033 4.372 4.340 -0.002 0.000 0.228 111 L C -0.006 176.695 176.870 -0.281 0.000 1.153 111 L CA 0.180 54.875 54.840 -0.242 0.000 0.851 111 L CB -0.132 41.721 42.059 -0.345 0.000 0.959 111 L HN -0.005 nan 8.230 nan 0.000 0.451 112 F N -0.468 119.377 119.950 -0.175 0.000 2.377 112 F HA 0.317 4.843 4.527 -0.002 0.000 0.328 112 F C 0.693 176.575 175.800 0.137 0.000 1.094 112 F CA -0.408 57.585 58.000 -0.013 0.000 1.093 112 F CB 1.364 40.416 39.000 0.086 0.000 1.214 112 F HN -0.339 nan 8.300 nan 0.000 0.518 113 T N 1.979 116.718 114.554 0.309 0.000 2.824 113 T HA 0.221 4.570 4.350 -0.002 0.000 0.282 113 T C -0.617 174.205 174.700 0.204 0.000 0.993 113 T CA -0.971 61.251 62.100 0.204 0.000 0.967 113 T CB 1.405 70.239 68.868 -0.058 0.000 0.960 113 T HN 0.392 nan 8.240 nan 0.000 0.441 114 K N 3.483 123.815 120.400 -0.112 0.000 2.339 114 K HA 0.173 4.492 4.320 -0.002 0.000 0.286 114 K C 0.500 176.945 176.600 -0.260 0.000 1.050 114 K CA -0.552 55.340 56.287 -0.659 0.000 0.956 114 K CB 0.348 32.421 32.500 -0.712 0.000 0.990 114 K HN 0.315 nan 8.250 nan 0.000 0.475 115 I N 2.032 122.457 120.570 -0.241 0.000 2.296 115 I HA 0.071 4.239 4.170 -0.002 0.000 0.242 115 I C 0.606 176.617 176.117 -0.175 0.000 1.087 115 I CA 0.878 62.086 61.300 -0.154 0.000 1.393 115 I CB -0.830 37.080 38.000 -0.150 0.000 1.093 115 I HN 0.712 nan 8.210 nan 0.000 0.421 116 D N -1.905 118.367 120.400 -0.213 0.000 2.798 116 D HA 0.129 4.768 4.640 -0.002 0.000 0.265 116 D C -0.975 175.201 176.300 -0.207 0.000 1.223 116 D CA -0.310 53.582 54.000 -0.180 0.000 0.743 116 D CB 1.100 41.817 40.800 -0.140 0.000 1.276 116 D HN -0.152 nan 8.370 nan 0.000 0.421 117 T N 1.636 116.087 114.554 -0.172 0.000 2.916 117 T HA 0.375 4.724 4.350 -0.002 0.000 0.303 117 T C 0.154 174.700 174.700 -0.257 0.000 1.025 117 T CA -0.203 61.782 62.100 -0.190 0.000 1.142 117 T CB 0.190 68.991 68.868 -0.113 0.000 0.947 117 T HN 0.162 nan 8.240 nan 0.000 0.544 118 I N 2.778 123.075 120.570 -0.456 0.000 2.355 118 I HA 0.547 4.716 4.170 -0.002 0.000 0.288 118 I C 0.324 176.208 176.117 -0.390 0.000 0.999 118 I CA -1.022 59.934 61.300 -0.574 0.000 1.163 118 I CB 0.567 37.815 38.000 -1.252 0.000 1.316 118 I HN 0.661 nan 8.210 nan 0.000 0.454 119 A N 9.345 132.111 122.820 -0.089 0.000 2.340 119 A HA 0.912 5.231 4.320 -0.002 0.000 0.331 119 A C -2.578 175.177 177.584 0.286 0.000 1.140 119 A CA -1.439 50.645 52.037 0.079 0.000 0.801 119 A CB 1.263 20.296 19.000 0.054 0.000 1.234 119 A HN 0.479 nan 8.150 nan 0.000 0.469 120 P HA 0.229 nan 4.420 nan 0.000 0.281 120 P C -0.658 176.721 177.300 0.132 0.000 1.252 120 P CA -0.031 63.255 63.100 0.309 0.000 0.778 120 P CB 1.305 33.171 31.700 0.276 0.000 0.895 121 D N 0.714 121.151 120.400 0.061 0.000 2.224 121 D HA -0.041 4.598 4.640 -0.002 0.000 0.205 121 D C 0.255 176.563 176.300 0.013 0.000 0.965 121 D CA 1.552 55.572 54.000 0.033 0.000 0.852 121 D CB 0.296 41.105 40.800 0.014 0.000 0.947 121 D HN 0.387 nan 8.370 nan 0.000 0.494 122 E N 0.405 120.595 120.200 -0.017 0.000 2.220 122 E HA 0.273 4.622 4.350 -0.002 0.000 0.256 122 E C -0.744 175.844 176.600 -0.021 0.000 0.881 122 E CA -0.733 55.651 56.400 -0.027 0.000 0.766 122 E CB 2.122 31.783 29.700 -0.065 0.000 1.187 122 E HN 0.037 nan 8.360 nan 0.000 0.419 123 I N 1.819 122.395 120.570 0.010 0.000 2.440 123 I HA 0.133 4.302 4.170 -0.002 0.000 0.294 123 I C 0.011 176.125 176.117 -0.004 0.000 0.995 123 I CA 0.130 61.447 61.300 0.028 0.000 1.306 123 I CB 1.238 39.271 38.000 0.055 0.000 1.407 123 I HN 0.201 nan 8.210 nan 0.000 0.501 124 T N 7.040 121.586 114.554 -0.013 0.000 2.832 124 T HA 0.485 4.834 4.350 -0.002 0.000 0.296 124 T C -0.142 174.561 174.700 0.005 0.000 0.968 124 T CA -0.350 61.715 62.100 -0.060 0.000 1.107 124 T CB 0.631 69.422 68.868 -0.129 0.000 0.916 124 T HN 0.503 nan 8.240 nan 0.000 0.517 125 V N 0.828 120.750 119.914 0.014 0.000 3.166 125 V HA 0.564 4.683 4.120 -0.002 0.000 0.317 125 V C 1.231 177.415 176.094 0.150 0.000 1.136 125 V CA -0.721 61.615 62.300 0.060 0.000 1.035 125 V CB 1.346 33.191 31.823 0.037 0.000 1.110 125 V HN 0.747 nan 8.190 nan 0.000 0.450 126 S N 1.372 117.143 115.700 0.120 0.000 2.368 126 S HA -0.248 4.221 4.470 -0.002 0.000 0.226 126 S C 2.052 176.770 174.600 0.197 0.000 1.044 126 S CA 2.392 60.682 58.200 0.150 0.000 1.062 126 S CB -0.871 62.346 63.200 0.028 0.000 0.931 126 S HN 1.438 nan 8.310 nan 0.000 0.440 127 S N 2.101 117.865 115.700 0.106 0.000 2.419 127 S HA -0.184 4.285 4.470 -0.002 0.000 0.235 127 S C 1.279 175.928 174.600 0.081 0.000 1.019 127 S CA 1.318 59.566 58.200 0.080 0.000 0.982 127 S CB -0.557 62.672 63.200 0.048 0.000 0.789 127 S HN 0.389 nan 8.310 nan 0.000 0.490 128 D N 0.688 121.125 120.400 0.062 0.000 2.219 128 D HA 0.023 4.662 4.640 -0.002 0.000 0.205 128 D C 1.361 177.596 176.300 -0.109 0.000 0.970 128 D CA 0.797 54.776 54.000 -0.034 0.000 0.851 128 D CB -0.343 40.359 40.800 -0.162 0.000 0.943 128 D HN 0.480 nan 8.370 nan 0.000 0.488 129 F N 1.284 121.226 119.950 -0.014 0.000 2.113 129 F HA -0.098 4.428 4.527 -0.003 0.000 0.297 129 F C 2.492 178.288 175.800 -0.007 0.000 1.103 129 F CA 0.808 58.797 58.000 -0.019 0.000 1.248 129 F CB -0.136 38.840 39.000 -0.039 0.000 0.999 129 F HN -0.203 nan 8.300 nan 0.000 0.475 130 E N 0.112 120.413 120.200 0.169 0.000 2.153 130 E HA -0.105 4.243 4.350 -0.002 0.000 0.194 130 E C 1.970 178.601 176.600 0.052 0.000 0.988 130 E CA 1.065 57.520 56.400 0.091 0.000 0.811 130 E CB -0.512 29.227 29.700 0.065 0.000 0.746 130 E HN 0.282 nan 8.360 nan 0.000 0.466 131 A N -0.119 122.727 122.820 0.042 0.000 2.308 131 A HA 0.122 4.441 4.320 -0.002 0.000 0.217 131 A C 0.171 177.769 177.584 0.024 0.000 1.216 131 A CA 0.060 52.110 52.037 0.022 0.000 0.864 131 A CB -0.246 18.760 19.000 0.009 0.000 0.902 131 A HN 0.197 nan 8.150 nan 0.000 0.499 132 R N 0.076 120.584 120.500 0.014 0.000 3.416 132 R HA -0.206 4.133 4.340 -0.002 0.000 0.263 132 R C -0.177 176.133 176.300 0.018 0.000 1.053 132 R CA 0.941 57.035 56.100 -0.011 0.000 0.705 132 R CB -2.590 27.711 30.300 0.001 0.000 1.124 132 R HN 0.844 nan 8.270 nan 0.000 0.444 133 H N 0.286 119.286 119.070 -0.115 0.000 2.604 133 H HA 0.314 4.868 4.556 -0.002 0.000 0.306 133 H C -0.288 174.951 175.328 -0.149 0.000 1.075 133 H CA -0.702 55.280 56.048 -0.109 0.000 1.357 133 H CB 0.878 30.586 29.762 -0.090 0.000 1.426 133 H HN -0.052 nan 8.280 nan 0.000 0.470 134 V N 6.811 126.564 119.914 -0.269 0.000 2.385 134 V HA 0.085 4.204 4.120 -0.002 0.000 0.269 134 V C 0.020 175.824 176.094 -0.483 0.000 1.043 134 V CA -0.350 61.759 62.300 -0.317 0.000 0.906 134 V CB 0.936 32.661 31.823 -0.162 0.000 0.995 134 V HN 0.716 nan 8.190 nan 0.000 0.467 135 K N 4.826 124.957 120.400 -0.449 0.000 2.296 135 K HA 0.420 4.738 4.320 -0.002 0.000 0.257 135 K C -0.759 175.689 176.600 -0.253 0.000 1.088 135 K CA -0.465 55.596 56.287 -0.376 0.000 0.980 135 K CB 0.946 33.250 32.500 -0.326 0.000 1.430 135 K HN 0.490 nan 8.250 nan 0.000 0.441 136 L N 3.999 125.093 121.223 -0.214 0.000 2.259 136 L HA 0.235 4.574 4.340 -0.002 0.000 0.288 136 L C -0.538 176.180 176.870 -0.253 0.000 1.051 136 L CA -0.098 54.620 54.840 -0.202 0.000 0.824 136 L CB 0.225 42.211 42.059 -0.122 0.000 1.206 136 L HN 0.471 nan 8.230 nan 0.000 0.429 137 N N 3.793 122.217 118.700 -0.461 0.000 2.513 137 N HA 0.375 5.114 4.740 -0.002 0.000 0.274 137 N C -1.054 174.180 175.510 -0.460 0.000 1.189 137 N CA -0.307 52.403 53.050 -0.567 0.000 0.975 137 N CB 1.963 39.802 38.487 -1.080 0.000 1.157 137 N HN 0.335 nan 8.380 nan 0.000 0.465 138 V N 1.273 121.088 119.914 -0.166 0.000 2.588 138 V HA 0.374 4.493 4.120 -0.002 0.000 0.304 138 V C -0.265 175.935 176.094 0.177 0.000 1.042 138 V CA -0.695 61.640 62.300 0.058 0.000 0.877 138 V CB 2.031 33.893 31.823 0.064 0.000 0.996 138 V HN 0.539 nan 8.190 nan 0.000 0.425 139 E N 2.727 123.131 120.200 0.339 0.000 2.314 139 E HA 0.565 4.914 4.350 -0.002 0.000 0.272 139 E C -1.125 175.623 176.600 0.247 0.000 0.884 139 E CA -0.552 56.026 56.400 0.297 0.000 0.753 139 E CB 3.346 33.270 29.700 0.373 0.000 1.213 139 E HN 0.831 nan 8.360 nan 0.000 0.432 140 E N 2.085 122.395 120.200 0.185 0.000 2.293 140 E HA 0.467 4.816 4.350 -0.002 0.000 0.270 140 E C -0.856 175.810 176.600 0.109 0.000 0.879 140 E CA -0.699 55.811 56.400 0.183 0.000 0.756 140 E CB 1.305 31.145 29.700 0.233 0.000 1.208 140 E HN 0.184 nan 8.360 nan 0.000 0.428 141 R N 0.993 121.525 120.500 0.052 0.000 2.867 141 R HA 0.548 4.887 4.340 -0.002 0.000 0.268 141 R C -0.987 175.210 176.300 -0.171 0.000 1.014 141 R CA -0.843 55.227 56.100 -0.051 0.000 0.946 141 R CB 1.774 32.021 30.300 -0.089 0.000 1.208 141 R HN 0.717 nan 8.270 nan 0.000 0.477 142 S N -0.819 114.690 115.700 -0.318 0.000 2.599 142 S HA 0.819 5.288 4.470 -0.002 0.000 0.287 142 S C -0.647 173.638 174.600 -0.525 0.000 1.105 142 S CA -0.682 57.155 58.200 -0.606 0.000 0.899 142 S CB 2.034 64.573 63.200 -1.101 0.000 1.100 142 S HN 0.223 nan 8.310 nan 0.000 0.482 143 V N 0.266 119.813 119.914 -0.611 0.000 2.971 143 V HA 0.983 5.102 4.120 -0.002 0.000 0.309 143 V C 0.430 176.212 176.094 -0.520 0.000 1.130 143 V CA 0.201 62.146 62.300 -0.591 0.000 0.964 143 V CB 1.520 32.795 31.823 -0.913 0.000 1.029 143 V HN 1.605 nan 8.190 nan 0.000 0.427 144 G N 2.793 111.365 108.800 -0.379 0.000 2.320 144 G HA2 0.533 4.492 3.960 -0.002 0.000 0.297 144 G HA3 0.533 4.492 3.960 -0.002 0.000 0.297 144 G C -3.405 171.394 174.900 -0.169 0.000 1.344 144 G CA -0.559 44.379 45.100 -0.269 0.000 0.851 144 G HN 0.643 nan 8.290 nan 0.000 0.567 145 P HA 0.552 nan 4.420 nan 0.000 0.278 145 P C -0.467 176.769 177.300 -0.108 0.000 1.238 145 P CA -0.307 62.724 63.100 -0.116 0.000 0.794 145 P CB 1.188 32.842 31.700 -0.077 0.000 0.955 146 L N 1.757 122.902 121.223 -0.129 0.000 2.325 146 L HA 0.423 4.762 4.340 -0.002 0.000 0.279 146 L C 1.516 178.349 176.870 -0.062 0.000 1.054 146 L CA -0.308 54.478 54.840 -0.089 0.000 0.804 146 L CB 1.349 43.329 42.059 -0.130 0.000 1.200 146 L HN 0.532 nan 8.230 nan 0.000 0.436 147 T N -2.888 111.647 114.554 -0.032 0.000 2.986 147 T HA 0.253 4.601 4.350 -0.002 0.000 0.264 147 T C 0.766 175.451 174.700 -0.025 0.000 0.964 147 T CA -0.468 61.614 62.100 -0.030 0.000 0.895 147 T CB 0.331 69.187 68.868 -0.020 0.000 1.163 147 T HN 0.341 nan 8.240 nan 0.000 0.517 148 R N 1.363 121.856 120.500 -0.012 0.000 2.549 148 R HA 0.450 4.788 4.340 -0.002 0.000 0.267 148 R C 1.175 177.438 176.300 -0.061 0.000 1.045 148 R CA -0.650 55.447 56.100 -0.006 0.000 1.115 148 R CB 1.014 31.339 30.300 0.041 0.000 1.121 148 R HN 0.121 nan 8.270 nan 0.000 0.543 149 K N 0.153 120.512 120.400 -0.069 0.000 2.281 149 K HA -0.102 4.217 4.320 -0.002 0.000 0.203 149 K C 0.552 176.837 176.600 -0.525 0.000 1.046 149 K CA 1.502 57.648 56.287 -0.236 0.000 0.938 149 K CB 0.133 32.582 32.500 -0.085 0.000 0.737 149 K HN 0.723 nan 8.250 nan 0.000 0.458 150 G N -0.741 107.842 108.800 -0.361 0.000 2.606 150 G HA2 0.467 4.426 3.960 -0.002 0.000 0.300 150 G HA3 0.467 4.426 3.960 -0.002 0.000 0.300 150 G C -1.610 173.055 174.900 -0.392 0.000 1.360 150 G CA -0.733 43.831 45.100 -0.893 0.000 0.783 150 G HN 0.192 nan 8.290 nan 0.000 0.484 151 F N -2.152 117.384 119.950 -0.690 0.000 2.713 151 F HA 0.821 5.347 4.527 -0.002 0.000 0.311 151 F C -1.995 173.626 175.800 -0.299 0.000 1.141 151 F CA -2.008 55.819 58.000 -0.289 0.000 0.939 151 F CB 1.064 40.024 39.000 -0.066 0.000 1.325 151 F HN 0.525 nan 8.300 nan 0.000 0.453 152 Y N 1.261 121.752 120.300 0.319 0.000 2.528 152 Y HA 0.723 5.272 4.550 -0.002 0.000 0.335 152 Y C -0.778 175.372 175.900 0.416 0.000 1.093 152 Y CA -1.221 57.058 58.100 0.299 0.000 1.134 152 Y CB 1.722 40.420 38.460 0.396 0.000 1.253 152 Y HN 0.472 nan 8.280 nan 0.000 0.478 153 L N 1.821 123.270 121.223 0.376 0.000 2.334 153 L HA 0.840 5.179 4.340 -0.002 0.000 0.272 153 L C -0.396 176.407 176.870 -0.112 0.000 1.020 153 L CA -0.871 54.044 54.840 0.125 0.000 0.812 153 L CB 1.549 43.551 42.059 -0.096 0.000 1.264 153 L HN 0.768 nan 8.230 nan 0.000 0.439 154 A N 2.123 124.792 122.820 -0.252 0.000 2.449 154 A HA 0.837 5.155 4.320 -0.002 0.000 0.302 154 A C -1.618 175.539 177.584 -0.713 0.000 1.048 154 A CA -0.402 51.361 52.037 -0.457 0.000 0.708 154 A CB 0.966 19.852 19.000 -0.191 0.000 1.274 154 A HN 0.378 nan 8.150 nan 0.000 0.410 155 F N 0.937 120.736 119.950 -0.251 0.000 2.449 155 F HA 0.567 5.093 4.527 -0.002 0.000 0.342 155 F C 0.432 176.028 175.800 -0.341 0.000 1.127 155 F CA -0.323 57.550 58.000 -0.212 0.000 0.975 155 F CB 2.052 40.807 39.000 -0.408 0.000 1.146 155 F HN 0.646 nan 8.300 nan 0.000 0.444 156 Q N 2.997 122.681 119.800 -0.193 0.000 2.307 156 Q HA 0.289 4.628 4.340 -0.002 0.000 0.262 156 Q C -1.679 174.348 176.000 0.046 0.000 0.961 156 Q CA -0.755 54.738 55.803 -0.518 0.000 0.882 156 Q CB 1.797 29.864 28.738 -1.117 0.000 1.264 156 Q HN 0.767 nan 8.270 nan 0.000 0.446 157 D N 3.762 124.234 120.400 0.120 0.000 2.233 157 D HA 0.227 4.866 4.640 -0.002 0.000 0.240 157 D C 0.529 176.822 176.300 -0.010 0.000 1.074 157 D CA -0.561 53.482 54.000 0.072 0.000 0.838 157 D CB 0.888 41.572 40.800 -0.194 0.000 1.124 157 D HN 0.665 nan 8.370 nan 0.000 0.475 158 I N 0.711 121.291 120.570 0.017 0.000 4.018 158 I HA 0.563 4.732 4.170 -0.002 0.000 0.337 158 I C 0.827 176.942 176.117 -0.004 0.000 1.327 158 I CA -0.467 60.844 61.300 0.019 0.000 1.100 158 I CB 0.458 38.485 38.000 0.046 0.000 1.025 158 I HN 0.524 nan 8.210 nan 0.000 0.396 159 G N 1.534 110.313 108.800 -0.036 0.000 2.398 159 G HA2 0.271 4.230 3.960 -0.002 0.000 0.221 159 G HA3 0.271 4.230 3.960 -0.002 0.000 0.221 159 G C -0.249 174.622 174.900 -0.050 0.000 1.112 159 G CA -0.254 44.809 45.100 -0.062 0.000 0.823 159 G HN 0.680 nan 8.290 nan 0.000 0.487 160 A N -0.898 121.891 122.820 -0.052 0.000 2.312 160 A HA 0.880 5.199 4.320 -0.002 0.000 0.310 160 A C 0.218 177.782 177.584 -0.034 0.000 1.139 160 A CA -0.271 51.767 52.037 0.003 0.000 0.886 160 A CB 1.769 20.814 19.000 0.075 0.000 1.350 160 A HN 1.581 nan 8.150 nan 0.000 0.479 161 c N 1.126 119.766 118.600 0.067 0.000 2.362 161 c HA 0.689 5.258 4.570 -0.002 0.000 0.309 161 c C -1.050 173.098 174.090 0.097 0.000 1.110 161 c CA -0.202 56.184 56.329 0.095 0.000 1.485 161 c CB -1.307 41.396 42.510 0.321 0.000 1.949 161 c HN 0.588 nan 8.230 nan 0.000 0.419 162 V N 5.144 125.056 119.914 -0.003 0.000 2.686 162 V HA 0.819 4.938 4.120 -0.002 0.000 0.306 162 V C 0.156 176.270 176.094 0.034 0.000 1.065 162 V CA -0.304 62.016 62.300 0.032 0.000 0.894 162 V CB 1.850 33.625 31.823 -0.081 0.000 1.004 162 V HN 0.976 nan 8.190 nan 0.000 0.424 163 A N 4.398 127.285 122.820 0.112 0.000 2.330 163 A HA 0.888 5.207 4.320 -0.002 0.000 0.327 163 A C -1.173 176.502 177.584 0.152 0.000 1.155 163 A CA -0.527 51.588 52.037 0.129 0.000 0.803 163 A CB 1.295 20.354 19.000 0.098 0.000 1.208 163 A HN 0.852 nan 8.150 nan 0.000 0.477 164 L N 3.721 125.018 121.223 0.123 0.000 2.276 164 L HA 0.392 4.731 4.340 -0.002 0.000 0.286 164 L C -0.028 176.882 176.870 0.067 0.000 1.024 164 L CA -0.248 54.610 54.840 0.030 0.000 0.826 164 L CB 0.902 42.801 42.059 -0.267 0.000 1.211 164 L HN 0.664 nan 8.230 nan 0.000 0.422 165 L N 2.188 123.505 121.223 0.157 0.000 2.408 165 L HA 0.340 4.678 4.340 -0.002 0.000 0.215 165 L C 0.577 177.653 176.870 0.342 0.000 1.081 165 L CA 0.620 55.594 54.840 0.225 0.000 0.840 165 L CB -0.210 41.940 42.059 0.151 0.000 1.002 165 L HN 0.691 nan 8.230 nan 0.000 0.468 166 S N -0.669 115.209 115.700 0.297 0.000 2.543 166 S HA 0.622 5.091 4.470 -0.002 0.000 0.271 166 S C -1.175 173.623 174.600 0.330 0.000 1.148 166 S CA -0.378 58.034 58.200 0.354 0.000 0.914 166 S CB 1.941 65.293 63.200 0.253 0.000 1.096 166 S HN -0.182 nan 8.310 nan 0.000 0.471 167 V N 5.247 125.414 119.914 0.421 0.000 2.447 167 V HA 0.579 4.698 4.120 -0.002 0.000 0.292 167 V C -0.149 176.207 176.094 0.437 0.000 1.021 167 V CA -0.726 61.837 62.300 0.437 0.000 0.850 167 V CB 1.432 33.593 31.823 0.563 0.000 1.005 167 V HN 0.816 nan 8.190 nan 0.000 0.426 168 R N 3.756 124.485 120.500 0.382 0.000 2.343 168 R HA 0.776 5.115 4.340 -0.002 0.000 0.320 168 R C -1.663 174.891 176.300 0.424 0.000 0.956 168 R CA -0.367 55.955 56.100 0.368 0.000 0.836 168 R CB 1.889 32.368 30.300 0.300 0.000 1.151 168 R HN 0.530 nan 8.270 nan 0.000 0.450 169 V N 6.306 126.462 119.914 0.403 0.000 2.417 169 V HA 0.488 4.607 4.120 -0.002 0.000 0.291 169 V C -0.985 175.356 176.094 0.413 0.000 1.024 169 V CA -0.616 61.906 62.300 0.369 0.000 0.861 169 V CB 1.076 33.127 31.823 0.380 0.000 0.985 169 V HN 0.797 nan 8.190 nan 0.000 0.436 170 Y N 3.982 124.436 120.300 0.257 0.000 2.625 170 Y HA 0.846 5.395 4.550 -0.002 0.000 0.338 170 Y C -1.129 174.968 175.900 0.329 0.000 1.123 170 Y CA -1.782 56.440 58.100 0.202 0.000 1.046 170 Y CB 1.505 40.012 38.460 0.079 0.000 1.299 170 Y HN 0.659 nan 8.280 nan 0.000 0.464 171 Y N -0.480 119.973 120.300 0.256 0.000 2.630 171 Y HA 0.850 5.399 4.550 -0.002 0.000 0.337 171 Y C -1.341 174.702 175.900 0.238 0.000 1.051 171 Y CA -1.857 56.372 58.100 0.216 0.000 1.121 171 Y CB 1.672 40.222 38.460 0.150 0.000 1.299 171 Y HN 0.592 nan 8.280 nan 0.000 0.498 172 K N 1.024 121.608 120.400 0.306 0.000 2.156 172 K HA 0.395 4.714 4.320 -0.002 0.000 0.254 172 K C -0.008 176.695 176.600 0.172 0.000 0.950 172 K CA -0.908 55.449 56.287 0.117 0.000 0.849 172 K CB 2.044 34.551 32.500 0.010 0.000 1.100 172 K HN 0.671 nan 8.250 nan 0.000 0.434 173 K N 0.202 120.645 120.400 0.071 0.000 2.137 173 K HA 0.068 4.387 4.320 -0.002 0.000 0.202 173 K C 0.252 176.904 176.600 0.087 0.000 1.052 173 K CA 0.649 56.993 56.287 0.095 0.000 0.961 173 K CB 0.193 32.714 32.500 0.034 0.000 0.741 173 K HN 0.541 nan 8.250 nan 0.000 0.452 174 C N 0.000 119.333 119.300 0.055 0.000 2.653 174 C HA 0.000 4.459 4.460 -0.002 0.000 0.325 174 C CA 0.000 59.047 59.018 0.047 0.000 1.963 174 C CB 0.000 27.754 27.740 0.024 0.000 2.134 174 C HN 0.000 nan 8.230 nan 0.000 0.568