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 3e3q_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPHSMRYYET ATSRRGLGEP RYTSVGYVDD KEFVRFDSDA ENPRYEPQVP DATA SEQUENCE WMEQEGPEYW ERITQVAKGQ EQWFRVNLRT LLGYYNQSAG GTHTLQRMYG DATA SEQUENCE cDVGSDGRLL RGYEQFAYDG CDYIALNEDL RTWTAADMAA QITRRKWEQA DATA SEQUENCE GAAEYYRAYL EGEcVEWLHR YLKNG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.967 3.960 0.012 0.000 0.244 1 G C 0.000 174.848 174.900 -0.087 0.000 0.946 1 G CA 0.000 45.065 45.100 -0.058 0.000 0.502 2 P HA 0.360 nan 4.420 nan 0.000 0.274 2 P C -0.909 176.260 177.300 -0.219 0.000 1.231 2 P CA 0.008 63.078 63.100 -0.051 0.000 0.790 2 P CB 1.115 32.810 31.700 -0.008 0.000 0.951 3 H N -0.656 118.431 119.070 0.029 0.000 2.907 3 H HA 0.561 5.124 4.556 0.012 0.000 0.361 3 H C -0.105 175.260 175.328 0.061 0.000 1.194 3 H CA -0.532 55.531 56.048 0.026 0.000 1.152 3 H CB 2.381 32.139 29.762 -0.006 0.000 1.867 3 H HN 0.576 nan 8.280 nan 0.000 0.561 4 S N 0.640 116.463 115.700 0.206 0.000 2.570 4 S HA 0.587 5.064 4.470 0.012 0.000 0.270 4 S C -0.922 173.786 174.600 0.180 0.000 1.149 4 S CA -0.954 57.354 58.200 0.181 0.000 0.837 4 S CB 2.765 66.051 63.200 0.143 0.000 1.124 4 S HN 0.619 nan 8.310 nan 0.000 0.465 5 M N 1.351 121.077 119.600 0.211 0.000 2.518 5 M HA 0.814 5.301 4.480 0.012 0.000 0.300 5 M C -1.657 174.784 176.300 0.236 0.000 1.175 5 M CA -0.390 55.051 55.300 0.234 0.000 0.890 5 M CB 2.016 34.818 32.600 0.336 0.000 1.710 5 M HN 0.881 nan 8.290 nan 0.000 0.453 6 R N 2.257 122.869 120.500 0.186 0.000 2.535 6 R HA 0.529 4.876 4.340 0.012 0.000 0.274 6 R C -2.529 173.756 176.300 -0.024 0.000 1.090 6 R CA -0.405 55.753 56.100 0.097 0.000 0.930 6 R CB 1.408 31.761 30.300 0.088 0.000 1.223 6 R HN 0.685 nan 8.270 nan 0.000 0.441 7 Y N 2.844 122.947 120.300 -0.327 0.000 2.393 7 Y HA 0.491 5.048 4.550 0.012 0.000 0.341 7 Y C -0.824 174.804 175.900 -0.453 0.000 0.988 7 Y CA -0.452 57.423 58.100 -0.375 0.000 1.078 7 Y CB 1.975 39.982 38.460 -0.755 0.000 1.203 7 Y HN 0.471 nan 8.280 nan 0.000 0.453 8 Y N 1.696 122.029 120.300 0.054 0.000 2.332 8 Y HA 0.368 4.925 4.550 0.012 0.000 0.326 8 Y C -0.437 175.481 175.900 0.031 0.000 0.978 8 Y CA -0.997 57.135 58.100 0.054 0.000 1.205 8 Y CB 1.293 39.805 38.460 0.086 0.000 1.131 8 Y HN 0.492 nan 8.280 nan 0.000 0.462 9 E N 2.369 122.683 120.200 0.189 0.000 2.166 9 E HA 0.530 4.888 4.350 0.012 0.000 0.275 9 E C -0.746 175.827 176.600 -0.045 0.000 0.941 9 E CA -0.836 55.609 56.400 0.074 0.000 0.784 9 E CB 1.723 31.686 29.700 0.438 0.000 1.115 9 E HN 0.538 nan 8.360 nan 0.000 0.399 10 T N -1.040 113.325 114.554 -0.314 0.000 2.928 10 T HA 0.683 5.040 4.350 0.012 0.000 0.296 10 T C -0.685 173.785 174.700 -0.383 0.000 1.000 10 T CA -0.978 60.961 62.100 -0.269 0.000 0.989 10 T CB 1.611 70.420 68.868 -0.098 0.000 1.005 10 T HN 0.436 nan 8.240 nan 0.000 0.442 11 A N 2.584 125.189 122.820 -0.358 0.000 2.318 11 A HA 0.784 5.111 4.320 0.012 0.000 0.317 11 A C -0.046 177.546 177.584 0.013 0.000 1.159 11 A CA -0.824 51.125 52.037 -0.147 0.000 0.799 11 A CB 1.160 20.087 19.000 -0.122 0.000 1.194 11 A HN 0.855 nan 8.150 nan 0.000 0.479 12 T N 2.233 116.807 114.554 0.034 0.000 2.847 12 T HA 0.512 4.869 4.350 0.012 0.000 0.291 12 T C -0.004 174.732 174.700 0.061 0.000 0.998 12 T CA -0.339 61.788 62.100 0.046 0.000 0.967 12 T CB 1.023 69.895 68.868 0.007 0.000 0.954 12 T HN 0.913 nan 8.240 nan 0.000 0.441 13 S N 4.225 119.978 115.700 0.087 0.000 2.541 13 S HA 0.729 5.207 4.470 0.012 0.000 0.283 13 S C -0.296 174.332 174.600 0.047 0.000 1.196 13 S CA -1.061 57.188 58.200 0.082 0.000 1.062 13 S CB 1.343 64.615 63.200 0.120 0.000 1.009 13 S HN 0.606 nan 8.310 nan 0.000 0.502 14 R N 0.843 121.362 120.500 0.031 0.000 2.750 14 R HA 0.414 4.761 4.340 0.012 0.000 0.281 14 R C -0.993 175.312 176.300 0.009 0.000 0.972 14 R CA -1.149 54.954 56.100 0.006 0.000 0.912 14 R CB 1.173 31.470 30.300 -0.004 0.000 1.187 14 R HN 0.636 nan 8.270 nan 0.000 0.464 15 R N 0.931 121.428 120.500 -0.004 0.000 3.491 15 R HA -0.079 4.268 4.340 0.012 0.000 0.269 15 R C 1.070 177.375 176.300 0.008 0.000 0.661 15 R CA 1.019 57.120 56.100 0.001 0.000 1.041 15 R CB -1.269 29.025 30.300 -0.011 0.000 0.934 15 R HN 1.041 nan 8.270 nan 0.000 0.360 16 G N 2.500 111.309 108.800 0.016 0.000 2.280 16 G HA2 -0.317 3.650 3.960 0.012 0.000 0.282 16 G HA3 -0.317 3.650 3.960 0.012 0.000 0.282 16 G C 0.279 175.187 174.900 0.012 0.000 1.000 16 G CA 0.616 45.725 45.100 0.015 0.000 0.751 16 G HN 0.599 nan 8.290 nan 0.000 0.515 17 L N 0.567 121.798 121.223 0.013 0.000 2.968 17 L HA 0.428 4.775 4.340 0.012 0.000 0.235 17 L C 1.772 178.653 176.870 0.017 0.000 1.323 17 L CA 0.078 54.925 54.840 0.011 0.000 1.159 17 L CB -0.903 41.161 42.059 0.007 0.000 1.523 17 L HN 0.679 nan 8.230 nan 0.000 0.468 18 G N 0.490 109.302 108.800 0.020 0.000 2.575 18 G HA2 -0.238 3.729 3.960 0.012 0.000 0.267 18 G HA3 -0.238 3.729 3.960 0.012 0.000 0.267 18 G C -0.064 174.855 174.900 0.032 0.000 1.264 18 G CA -0.616 44.498 45.100 0.023 0.000 0.935 18 G HN 0.343 nan 8.290 nan 0.000 0.568 19 E N 2.324 122.546 120.200 0.036 0.000 2.398 19 E HA 0.316 4.673 4.350 0.012 0.000 0.263 19 E C -1.292 175.344 176.600 0.061 0.000 1.046 19 E CA -0.766 55.663 56.400 0.049 0.000 0.908 19 E CB 0.188 29.918 29.700 0.050 0.000 0.963 19 E HN 0.524 nan 8.360 nan 0.000 0.431 20 P HA -0.013 nan 4.420 nan 0.000 0.269 20 P C -0.171 177.190 177.300 0.101 0.000 1.217 20 P CA 0.009 63.163 63.100 0.090 0.000 0.783 20 P CB 0.727 32.497 31.700 0.117 0.000 0.898 21 R N 1.667 122.217 120.500 0.083 0.000 2.297 21 R HA 0.292 4.640 4.340 0.012 0.000 0.308 21 R C -1.240 175.130 176.300 0.117 0.000 1.029 21 R CA -0.600 55.550 56.100 0.084 0.000 0.929 21 R CB 0.300 30.617 30.300 0.029 0.000 1.046 21 R HN 0.570 nan 8.270 nan 0.000 0.461 22 Y N 3.193 123.513 120.300 0.035 0.000 2.364 22 Y HA 0.381 4.938 4.550 0.012 0.000 0.340 22 Y C -1.107 174.846 175.900 0.088 0.000 0.975 22 Y CA -0.266 57.850 58.100 0.027 0.000 1.089 22 Y CB 1.852 40.366 38.460 0.092 0.000 1.192 22 Y HN 0.734 nan 8.280 nan 0.000 0.454 23 T N 1.533 115.648 114.554 -0.732 0.000 2.916 23 T HA 0.616 4.973 4.350 0.012 0.000 0.305 23 T C -1.067 173.220 174.700 -0.687 0.000 1.119 23 T CA -1.018 60.782 62.100 -0.501 0.000 1.008 23 T CB 1.575 70.298 68.868 -0.242 0.000 1.129 23 T HN 0.556 nan 8.240 nan 0.000 0.480 24 S N 0.876 116.361 115.700 -0.358 0.000 2.619 24 S HA 0.684 5.161 4.470 0.012 0.000 0.280 24 S C -1.331 173.259 174.600 -0.017 0.000 1.150 24 S CA -0.614 57.492 58.200 -0.156 0.000 0.978 24 S CB 1.361 64.532 63.200 -0.049 0.000 1.041 24 S HN 1.171 nan 8.310 nan 0.000 0.485 25 V N 4.377 124.294 119.914 0.006 0.000 2.789 25 V HA 0.960 5.088 4.120 0.012 0.000 0.311 25 V C 0.125 176.046 176.094 -0.289 0.000 1.073 25 V CA 0.063 62.267 62.300 -0.158 0.000 0.921 25 V CB 1.653 33.314 31.823 -0.269 0.000 1.009 25 V HN 1.033 nan 8.190 nan 0.000 0.426 26 G N 4.573 113.013 108.800 -0.600 0.000 2.448 26 G HA2 0.691 4.658 3.960 0.012 0.000 0.324 26 G HA3 0.691 4.658 3.960 0.012 0.000 0.324 26 G C -2.004 172.576 174.900 -0.533 0.000 1.203 26 G CA -0.471 44.101 45.100 -0.879 0.000 0.954 26 G HN 0.667 nan 8.290 nan 0.000 0.480 27 Y N 0.319 120.695 120.300 0.126 0.000 2.391 27 Y HA 0.495 5.052 4.550 0.013 0.000 0.341 27 Y C -0.103 175.882 175.900 0.142 0.000 0.965 27 Y CA -0.864 57.385 58.100 0.248 0.000 1.067 27 Y CB 2.750 41.289 38.460 0.132 0.000 1.199 27 Y HN 0.344 nan 8.280 nan 0.000 0.450 28 V N 4.238 124.241 119.914 0.149 0.000 2.417 28 V HA 0.317 4.445 4.120 0.012 0.000 0.291 28 V C -0.117 176.049 176.094 0.122 0.000 1.024 28 V CA -0.598 61.680 62.300 -0.038 0.000 0.861 28 V CB 1.072 32.736 31.823 -0.266 0.000 0.985 28 V HN 0.970 nan 8.190 nan 0.000 0.436 29 D N 3.019 123.496 120.400 0.129 0.000 3.685 29 D HA -0.222 4.425 4.640 0.012 0.000 0.152 29 D C 0.406 176.773 176.300 0.112 0.000 0.966 29 D CA 1.713 55.784 54.000 0.118 0.000 1.085 29 D CB -0.313 40.560 40.800 0.122 0.000 0.521 29 D HN 0.737 nan 8.370 nan 0.000 0.543 30 D N 1.289 121.749 120.400 0.100 0.000 2.891 30 D HA 0.223 4.871 4.640 0.012 0.000 0.312 30 D C -0.643 175.750 176.300 0.155 0.000 1.354 30 D CA -0.036 54.009 54.000 0.074 0.000 0.838 30 D CB 0.316 41.115 40.800 -0.001 0.000 1.117 30 D HN 0.057 nan 8.370 nan 0.000 0.473 31 K N 0.903 121.461 120.400 0.264 0.000 2.345 31 K HA 0.248 4.575 4.320 0.012 0.000 0.255 31 K C -0.111 176.729 176.600 0.400 0.000 0.934 31 K CA -0.686 55.778 56.287 0.295 0.000 0.801 31 K CB 2.306 34.950 32.500 0.241 0.000 1.137 31 K HN -0.089 nan 8.250 nan 0.000 0.424 32 E N 2.852 123.242 120.200 0.316 0.000 2.324 32 E HA 0.057 4.414 4.350 0.012 0.000 0.271 32 E C -0.476 176.159 176.600 0.058 0.000 1.028 32 E CA -0.120 56.282 56.400 0.004 0.000 0.890 32 E CB 0.320 29.939 29.700 -0.134 0.000 1.004 32 E HN 0.637 nan 8.360 nan 0.000 0.431 33 F N 3.272 123.074 119.950 -0.247 0.000 2.831 33 F HA 0.409 4.943 4.527 0.011 0.000 0.334 33 F C -0.674 174.996 175.800 -0.218 0.000 1.071 33 F CA -0.503 57.311 58.000 -0.310 0.000 1.172 33 F CB 0.405 39.169 39.000 -0.393 0.000 1.054 33 F HN 0.229 nan 8.300 nan 0.000 0.572 34 V N 1.215 120.630 119.914 -0.831 0.000 3.120 34 V HA 0.700 4.827 4.120 0.012 0.000 0.303 34 V C -1.529 174.432 176.094 -0.222 0.000 1.238 34 V CA -0.646 61.375 62.300 -0.465 0.000 1.008 34 V CB 2.485 33.911 31.823 -0.663 0.000 1.064 34 V HN 0.426 nan 8.190 nan 0.000 0.434 35 R N 3.562 124.103 120.500 0.068 0.000 2.663 35 R HA 0.540 4.887 4.340 0.012 0.000 0.267 35 R C -2.669 173.626 176.300 -0.008 0.000 1.038 35 R CA -0.435 55.671 56.100 0.010 0.000 0.886 35 R CB 2.132 32.366 30.300 -0.110 0.000 1.249 35 R HN 0.688 nan 8.270 nan 0.000 0.463 36 F N 2.443 122.172 119.950 -0.368 0.000 2.574 36 F HA 0.470 5.003 4.527 0.011 0.000 0.313 36 F C -1.670 173.952 175.800 -0.297 0.000 1.130 36 F CA -0.644 57.072 58.000 -0.474 0.000 0.936 36 F CB 1.973 40.364 39.000 -1.016 0.000 1.219 36 F HN 0.417 nan 8.300 nan 0.000 0.445 37 D N 2.783 122.752 120.400 -0.718 0.000 2.696 37 D HA 0.183 4.830 4.640 0.012 0.000 0.251 37 D C 0.325 176.326 176.300 -0.498 0.000 1.188 37 D CA 0.062 53.823 54.000 -0.398 0.000 0.876 37 D CB 2.377 43.014 40.800 -0.273 0.000 1.334 37 D HN 0.603 nan 8.370 nan 0.000 0.540 38 S N 2.090 117.737 115.700 -0.089 0.000 2.489 38 S HA -0.093 4.384 4.470 0.012 0.000 0.228 38 S C 1.002 175.579 174.600 -0.039 0.000 0.995 38 S CA 0.543 58.763 58.200 0.032 0.000 0.934 38 S CB 0.240 63.614 63.200 0.291 0.000 0.771 38 S HN 0.314 nan 8.310 nan 0.000 0.522 39 D N 2.134 122.493 120.400 -0.068 0.000 2.363 39 D HA 0.378 5.026 4.640 0.012 0.000 0.220 39 D C 0.819 177.063 176.300 -0.093 0.000 0.994 39 D CA 0.382 54.345 54.000 -0.061 0.000 0.890 39 D CB 0.032 40.798 40.800 -0.057 0.000 0.906 39 D HN 0.614 nan 8.370 nan 0.000 0.530 40 A N 1.086 123.815 122.820 -0.152 0.000 2.386 40 A HA 0.134 4.461 4.320 0.012 0.000 0.248 40 A C 1.568 179.083 177.584 -0.116 0.000 1.082 40 A CA -0.277 51.665 52.037 -0.158 0.000 0.789 40 A CB 0.454 19.310 19.000 -0.240 0.000 1.025 40 A HN 0.083 nan 8.150 nan 0.000 0.490 41 E N 1.387 121.531 120.200 -0.093 0.000 2.110 41 E HA -0.198 4.160 4.350 0.012 0.000 0.193 41 E C 0.436 176.997 176.600 -0.065 0.000 0.988 41 E CA 1.780 58.141 56.400 -0.066 0.000 0.804 41 E CB -0.319 29.347 29.700 -0.056 0.000 0.745 41 E HN 0.715 nan 8.360 nan 0.000 0.458 42 N N 1.133 119.780 118.700 -0.088 0.000 2.746 42 N HA 0.236 4.984 4.740 0.012 0.000 0.250 42 N C -2.713 172.716 175.510 -0.135 0.000 1.146 42 N CA -1.865 51.138 53.050 -0.078 0.000 0.828 42 N CB 1.051 39.502 38.487 -0.060 0.000 1.158 42 N HN -0.201 nan 8.380 nan 0.000 0.519 43 P HA 0.039 nan 4.420 nan 0.000 0.260 43 P C -0.942 176.223 177.300 -0.225 0.000 1.185 43 P CA 0.567 63.455 63.100 -0.354 0.000 0.763 43 P CB 0.403 32.005 31.700 -0.165 0.000 0.776 44 R N 2.281 122.550 120.500 -0.384 0.000 2.664 44 R HA 0.309 4.656 4.340 0.012 0.000 0.266 44 R C -1.228 175.134 176.300 0.104 0.000 1.046 44 R CA -0.836 55.281 56.100 0.028 0.000 0.885 44 R CB 1.175 31.491 30.300 0.028 0.000 1.254 44 R HN 0.278 nan 8.270 nan 0.000 0.465 45 Y N 1.485 122.025 120.300 0.400 0.000 2.335 45 Y HA 0.200 4.757 4.550 0.012 0.000 0.331 45 Y C 0.138 176.186 175.900 0.248 0.000 1.094 45 Y CA 0.688 59.036 58.100 0.415 0.000 1.253 45 Y CB 0.999 39.729 38.460 0.450 0.000 1.203 45 Y HN 0.384 nan 8.280 nan 0.000 0.508 46 E N 5.511 125.876 120.200 0.275 0.000 2.367 46 E HA 0.331 4.688 4.350 0.012 0.000 0.273 46 E C -2.744 173.765 176.600 -0.151 0.000 0.903 46 E CA -2.504 53.788 56.400 -0.179 0.000 0.764 46 E CB 2.183 31.752 29.700 -0.220 0.000 1.252 46 E HN 0.285 nan 8.360 nan 0.000 0.446 47 P HA 0.011 nan 4.420 nan 0.000 0.271 47 P C -0.399 176.804 177.300 -0.163 0.000 1.220 47 P CA 0.013 63.031 63.100 -0.137 0.000 0.768 47 P CB 1.043 32.635 31.700 -0.181 0.000 0.848 48 Q N 1.341 121.046 119.800 -0.159 0.000 2.319 48 Q HA 0.162 4.509 4.340 0.012 0.000 0.209 48 Q C 0.709 176.604 176.000 -0.175 0.000 0.884 48 Q CA 0.351 56.059 55.803 -0.159 0.000 0.938 48 Q CB 0.449 29.093 28.738 -0.156 0.000 1.098 48 Q HN 0.492 nan 8.270 nan 0.000 0.517 49 V N -3.047 116.708 119.914 -0.266 0.000 2.925 49 V HA 0.436 4.563 4.120 0.012 0.000 0.311 49 V C -2.119 173.777 176.094 -0.331 0.000 1.104 49 V CA -1.886 60.217 62.300 -0.328 0.000 0.954 49 V CB 2.260 33.758 31.823 -0.542 0.000 1.022 49 V HN -0.232 nan 8.190 nan 0.000 0.427 50 P HA -0.158 nan 4.420 nan 0.000 0.216 50 P C 1.622 178.947 177.300 0.041 0.000 1.153 50 P CA 2.332 65.405 63.100 -0.046 0.000 0.858 50 P CB -0.146 31.573 31.700 0.031 0.000 0.789 51 W N -1.140 120.217 121.300 0.095 0.000 2.538 51 W HA -0.004 4.662 4.660 0.011 0.000 0.254 51 W C 1.208 177.817 176.519 0.150 0.000 1.249 51 W CA 0.127 57.535 57.345 0.104 0.000 1.253 51 W CB -1.485 28.025 29.460 0.084 0.000 1.130 51 W HN -0.112 nan 8.180 nan 0.000 0.618 52 M N 1.257 120.896 119.600 0.066 0.000 2.556 52 M HA -0.003 4.484 4.480 0.012 0.000 0.245 52 M C 1.364 177.889 176.300 0.375 0.000 1.128 52 M CA 0.910 56.342 55.300 0.219 0.000 1.069 52 M CB -0.577 32.051 32.600 0.046 0.000 1.469 52 M HN 0.137 nan 8.290 nan 0.000 0.494 53 E N 0.593 120.937 120.200 0.241 0.000 2.418 53 E HA -0.161 4.196 4.350 0.012 0.000 0.197 53 E C 1.199 177.959 176.600 0.266 0.000 1.026 53 E CA 0.369 56.904 56.400 0.225 0.000 0.862 53 E CB -0.021 29.735 29.700 0.093 0.000 0.799 53 E HN 0.640 nan 8.360 nan 0.000 0.518 54 Q N 1.064 121.021 119.800 0.262 0.000 2.239 54 Q HA 0.104 4.451 4.340 0.012 0.000 0.219 54 Q C -0.320 175.795 176.000 0.191 0.000 0.901 54 Q CA 0.179 56.109 55.803 0.212 0.000 0.949 54 Q CB 0.274 29.126 28.738 0.190 0.000 1.038 54 Q HN -0.061 nan 8.270 nan 0.000 0.458 55 E N 1.030 121.373 120.200 0.239 0.000 2.183 55 E HA 0.355 4.712 4.350 0.012 0.000 0.271 55 E C 0.012 176.759 176.600 0.245 0.000 0.919 55 E CA -0.536 55.906 56.400 0.070 0.000 0.781 55 E CB 1.734 31.170 29.700 -0.440 0.000 1.140 55 E HN 0.429 nan 8.360 nan 0.000 0.402 56 G N 2.662 111.575 108.800 0.188 0.000 2.771 56 G HA2 0.037 4.004 3.960 0.012 0.000 0.242 56 G HA3 0.037 4.004 3.960 0.012 0.000 0.242 56 G C -1.662 173.461 174.900 0.373 0.000 1.233 56 G CA -0.697 44.552 45.100 0.248 0.000 0.858 56 G HN 0.310 nan 8.290 nan 0.000 0.591 57 P HA 0.025 nan 4.420 nan 0.000 0.222 57 P C 1.461 178.939 177.300 0.298 0.000 1.153 57 P CA 0.959 64.276 63.100 0.361 0.000 0.798 57 P CB 0.296 32.132 31.700 0.228 0.000 0.796 58 E N -1.557 118.775 120.200 0.221 0.000 2.150 58 E HA -0.221 4.136 4.350 0.012 0.000 0.193 58 E C 1.820 178.501 176.600 0.134 0.000 0.985 58 E CA 0.856 57.352 56.400 0.159 0.000 0.814 58 E CB -0.599 29.183 29.700 0.137 0.000 0.752 58 E HN 0.319 nan 8.360 nan 0.000 0.466 59 Y N 0.261 120.565 120.300 0.006 0.000 2.089 59 Y HA -0.267 4.289 4.550 0.011 0.000 0.282 59 Y C 1.668 177.431 175.900 -0.230 0.000 1.139 59 Y CA 1.803 59.801 58.100 -0.170 0.000 1.123 59 Y CB -0.595 37.674 38.460 -0.318 0.000 0.980 59 Y HN 0.032 nan 8.280 nan 0.000 0.493 60 W N 0.830 122.216 121.300 0.143 0.000 2.364 60 W HA -0.147 4.519 4.660 0.009 0.000 0.281 60 W C 2.400 178.923 176.519 0.006 0.000 1.219 60 W CA 1.004 58.376 57.345 0.044 0.000 1.220 60 W CB -0.192 29.377 29.460 0.181 0.000 1.127 60 W HN 0.126 nan 8.180 nan 0.000 0.556 61 E N 0.788 121.099 120.200 0.184 0.000 2.015 61 E HA -0.171 4.186 4.350 0.012 0.000 0.191 61 E C 2.235 178.861 176.600 0.043 0.000 0.991 61 E CA 1.667 58.144 56.400 0.128 0.000 0.802 61 E CB -0.442 29.326 29.700 0.113 0.000 0.759 61 E HN 0.456 nan 8.360 nan 0.000 0.447 62 R N 0.314 120.787 120.500 -0.044 0.000 2.115 62 R HA -0.019 4.328 4.340 0.012 0.000 0.226 62 R C 2.212 178.421 176.300 -0.152 0.000 1.100 62 R CA 0.989 57.036 56.100 -0.087 0.000 0.980 62 R CB -0.477 29.760 30.300 -0.105 0.000 0.875 62 R HN 0.081 nan 8.270 nan 0.000 0.445 63 I N 2.142 122.535 120.570 -0.295 0.000 2.163 63 I HA -0.210 3.967 4.170 0.012 0.000 0.243 63 I C 1.976 178.108 176.117 0.024 0.000 1.085 63 I CA 1.675 62.743 61.300 -0.388 0.000 1.347 63 I CB -1.286 36.236 38.000 -0.795 0.000 1.044 63 I HN 0.252 nan 8.210 nan 0.000 0.408 64 T N 0.518 115.191 114.554 0.198 0.000 2.746 64 T HA -0.173 4.184 4.350 0.012 0.000 0.267 64 T C 1.874 176.674 174.700 0.166 0.000 1.039 64 T CA 1.056 63.368 62.100 0.354 0.000 1.142 64 T CB -0.091 68.984 68.868 0.346 0.000 0.866 64 T HN 0.259 nan 8.240 nan 0.000 0.444 65 Q N 0.550 120.398 119.800 0.081 0.000 2.170 65 Q HA -0.018 4.329 4.340 0.012 0.000 0.203 65 Q C 2.581 178.571 176.000 -0.017 0.000 0.976 65 Q CA 0.819 56.641 55.803 0.031 0.000 0.858 65 Q CB -0.733 28.013 28.738 0.014 0.000 0.907 65 Q HN 0.413 nan 8.270 nan 0.000 0.433 66 V N 0.930 120.822 119.914 -0.037 0.000 2.358 66 V HA -0.237 3.890 4.120 0.012 0.000 0.246 66 V C 2.375 178.421 176.094 -0.081 0.000 1.047 66 V CA 1.668 63.926 62.300 -0.069 0.000 1.035 66 V CB -1.132 30.628 31.823 -0.106 0.000 0.658 66 V HN 0.304 nan 8.190 nan 0.000 0.452 67 A N 0.160 122.930 122.820 -0.083 0.000 1.908 67 A HA -0.238 4.089 4.320 0.012 0.000 0.218 67 A C 2.285 179.593 177.584 -0.460 0.000 1.181 67 A CA 1.939 53.761 52.037 -0.358 0.000 0.627 67 A CB -0.416 18.006 19.000 -0.962 0.000 0.818 67 A HN 0.557 nan 8.150 nan 0.000 0.445 68 K N -0.805 119.455 120.400 -0.234 0.000 2.097 68 K HA -0.088 4.239 4.320 0.012 0.000 0.205 68 K C 2.138 178.668 176.600 -0.118 0.000 1.050 68 K CA 1.134 57.352 56.287 -0.116 0.000 0.938 68 K CB -0.503 32.004 32.500 0.013 0.000 0.718 68 K HN 0.461 nan 8.250 nan 0.000 0.442 69 G N 1.832 110.575 108.800 -0.095 0.000 2.404 69 G HA2 -0.244 3.723 3.960 0.012 0.000 0.215 69 G HA3 -0.244 3.723 3.960 0.012 0.000 0.215 69 G C 1.488 176.356 174.900 -0.054 0.000 1.174 69 G CA 0.275 45.342 45.100 -0.055 0.000 0.780 69 G HN 0.191 nan 8.290 nan 0.000 0.537 70 Q N 0.220 119.948 119.800 -0.120 0.000 2.181 70 Q HA -0.117 4.230 4.340 0.012 0.000 0.205 70 Q C 2.269 178.198 176.000 -0.119 0.000 0.980 70 Q CA 1.250 57.009 55.803 -0.072 0.000 0.862 70 Q CB -0.293 28.414 28.738 -0.052 0.000 0.905 70 Q HN 0.698 nan 8.270 nan 0.000 0.429 71 E N 0.178 120.103 120.200 -0.459 0.000 2.077 71 E HA -0.196 4.161 4.350 0.012 0.000 0.193 71 E C 1.940 178.539 176.600 -0.001 0.000 0.989 71 E CA 0.796 56.967 56.400 -0.382 0.000 0.800 71 E CB 0.316 29.842 29.700 -0.290 0.000 0.746 71 E HN 0.261 nan 8.360 nan 0.000 0.452 72 Q N -0.500 119.303 119.800 0.005 0.000 2.079 72 Q HA -0.184 4.163 4.340 0.012 0.000 0.200 72 Q C 1.751 177.786 176.000 0.058 0.000 0.974 72 Q CA 1.229 57.052 55.803 0.034 0.000 0.840 72 Q CB -0.675 28.073 28.738 0.016 0.000 0.898 72 Q HN 0.469 nan 8.270 nan 0.000 0.430 73 W N 0.727 121.982 121.300 -0.075 0.000 2.318 73 W HA -0.246 4.421 4.660 0.012 0.000 0.313 73 W C 1.750 178.192 176.519 -0.128 0.000 1.221 73 W CA 1.587 58.852 57.345 -0.134 0.000 1.266 73 W CB -0.506 28.826 29.460 -0.213 0.000 1.150 73 W HN 0.056 nan 8.180 nan 0.000 0.496 74 F N 0.357 120.439 119.950 0.220 0.000 2.146 74 F HA -0.138 4.396 4.527 0.012 0.000 0.298 74 F C 2.782 178.528 175.800 -0.089 0.000 1.096 74 F CA 2.093 60.154 58.000 0.102 0.000 1.275 74 F CB -1.065 38.142 39.000 0.344 0.000 1.008 74 F HN -0.200 nan 8.300 nan 0.000 0.480 75 R N 0.556 121.139 120.500 0.138 0.000 2.091 75 R HA -0.153 4.194 4.340 0.012 0.000 0.238 75 R C 2.035 178.286 176.300 -0.081 0.000 1.136 75 R CA 1.764 57.890 56.100 0.044 0.000 0.959 75 R CB -0.666 29.657 30.300 0.038 0.000 0.856 75 R HN 0.218 nan 8.270 nan 0.000 0.437 76 V N 1.110 120.909 119.914 -0.191 0.000 2.302 76 V HA -0.168 3.960 4.120 0.012 0.000 0.243 76 V C 1.645 177.492 176.094 -0.412 0.000 1.036 76 V CA 1.956 64.090 62.300 -0.277 0.000 1.020 76 V CB -0.622 31.020 31.823 -0.303 0.000 0.657 76 V HN 0.364 nan 8.190 nan 0.000 0.453 77 N N 0.090 118.384 118.700 -0.678 0.000 2.381 77 N HA -0.045 4.702 4.740 0.012 0.000 0.182 77 N C 1.669 176.860 175.510 -0.532 0.000 1.025 77 N CA 0.707 53.290 53.050 -0.778 0.000 0.888 77 N CB -0.252 37.414 38.487 -1.369 0.000 0.965 77 N HN 0.365 nan 8.380 nan 0.000 0.438 78 L N 0.287 121.328 121.223 -0.303 0.000 2.083 78 L HA -0.123 4.225 4.340 0.012 0.000 0.209 78 L C 2.288 179.034 176.870 -0.207 0.000 1.083 78 L CA 1.162 55.919 54.840 -0.138 0.000 0.752 78 L CB -0.096 41.990 42.059 0.046 0.000 0.899 78 L HN 0.220 nan 8.230 nan 0.000 0.433 79 R N -1.071 119.301 120.500 -0.212 0.000 2.062 79 R HA -0.152 4.195 4.340 0.012 0.000 0.229 79 R C 2.333 178.468 176.300 -0.273 0.000 1.128 79 R CA 1.826 57.812 56.100 -0.190 0.000 0.960 79 R CB -0.725 29.487 30.300 -0.147 0.000 0.855 79 R HN 0.337 nan 8.270 nan 0.000 0.432 80 T N 0.732 115.056 114.554 -0.382 0.000 2.803 80 T HA -0.088 4.269 4.350 0.012 0.000 0.269 80 T C 1.877 176.168 174.700 -0.682 0.000 1.052 80 T CA 1.008 62.813 62.100 -0.492 0.000 1.136 80 T CB -0.067 68.457 68.868 -0.574 0.000 0.864 80 T HN 0.135 nan 8.240 nan 0.000 0.467 81 L N -0.075 120.729 121.223 -0.699 0.000 2.217 81 L HA 0.121 4.469 4.340 0.012 0.000 0.211 81 L C 2.688 179.328 176.870 -0.384 0.000 1.107 81 L CA 0.632 55.025 54.840 -0.745 0.000 0.783 81 L CB -0.400 41.010 42.059 -1.082 0.000 0.919 81 L HN 0.316 nan 8.230 nan 0.000 0.442 82 L N -0.472 120.589 121.223 -0.271 0.000 2.012 82 L HA -0.173 4.174 4.340 0.012 0.000 0.210 82 L C 2.620 179.465 176.870 -0.041 0.000 1.073 82 L CA 1.541 56.314 54.840 -0.112 0.000 0.748 82 L CB -1.045 40.957 42.059 -0.094 0.000 0.891 82 L HN 0.321 nan 8.230 nan 0.000 0.431 83 G N -1.137 107.617 108.800 -0.077 0.000 2.480 83 G HA2 -0.309 3.658 3.960 0.012 0.000 0.216 83 G HA3 -0.309 3.658 3.960 0.012 0.000 0.216 83 G C 1.290 176.236 174.900 0.076 0.000 1.200 83 G CA 0.605 45.707 45.100 0.004 0.000 0.782 83 G HN 0.181 nan 8.290 nan 0.000 0.554 84 Y N 0.174 120.342 120.300 -0.219 0.000 2.096 84 Y HA -0.170 4.388 4.550 0.012 0.000 0.278 84 Y C 2.402 178.110 175.900 -0.320 0.000 1.192 84 Y CA 0.848 58.753 58.100 -0.326 0.000 1.143 84 Y CB -0.876 37.274 38.460 -0.516 0.000 0.963 84 Y HN 0.324 nan 8.280 nan 0.000 0.505 85 Y N -0.467 119.911 120.300 0.130 0.000 2.466 85 Y HA 0.124 4.681 4.550 0.012 0.000 0.272 85 Y C 0.897 176.840 175.900 0.073 0.000 1.169 85 Y CA -0.193 57.971 58.100 0.107 0.000 1.285 85 Y CB -0.708 37.843 38.460 0.151 0.000 1.078 85 Y HN 0.158 nan 8.280 nan 0.000 0.523 86 N N 1.461 120.252 118.700 0.151 0.000 2.671 86 N HA -0.234 4.513 4.740 0.012 0.000 0.261 86 N C -0.869 174.708 175.510 0.111 0.000 1.053 86 N CA 0.582 53.693 53.050 0.102 0.000 0.732 86 N CB -0.753 37.784 38.487 0.083 0.000 0.887 86 N HN 0.527 nan 8.380 nan 0.000 0.546 87 Q N -0.300 119.562 119.800 0.103 0.000 2.486 87 Q HA 0.616 4.963 4.340 0.012 0.000 0.274 87 Q C 0.372 176.423 176.000 0.085 0.000 1.076 87 Q CA -0.865 55.002 55.803 0.107 0.000 0.872 87 Q CB 1.053 29.859 28.738 0.113 0.000 1.383 87 Q HN 0.303 nan 8.270 nan 0.000 0.478 88 S N -0.588 115.180 115.700 0.113 0.000 2.587 88 S HA 0.225 4.702 4.470 0.012 0.000 0.252 88 S C 0.499 175.152 174.600 0.088 0.000 1.282 88 S CA 0.318 58.574 58.200 0.094 0.000 0.977 88 S CB 0.226 63.486 63.200 0.100 0.000 1.015 88 S HN 0.730 nan 8.310 nan 0.000 0.557 89 A N -0.260 122.606 122.820 0.076 0.000 1.975 89 A HA 0.448 4.775 4.320 0.012 0.000 0.197 89 A C 1.836 179.467 177.584 0.078 0.000 1.537 89 A CA 0.604 52.680 52.037 0.065 0.000 0.972 89 A CB -0.905 18.118 19.000 0.038 0.000 1.019 89 A HN 0.749 nan 8.150 nan 0.000 0.488 90 G N 0.506 109.346 108.800 0.066 0.000 2.744 90 G HA2 0.355 4.322 3.960 0.012 0.000 0.211 90 G HA3 0.355 4.322 3.960 0.012 0.000 0.211 90 G C 0.897 175.836 174.900 0.065 0.000 1.143 90 G CA 0.642 45.775 45.100 0.055 0.000 0.788 90 G HN 0.736 nan 8.290 nan 0.000 0.534 91 G N -0.557 108.307 108.800 0.107 0.000 2.771 91 G HA2 0.330 4.297 3.960 0.012 0.000 0.242 91 G HA3 0.330 4.297 3.960 0.012 0.000 0.242 91 G C -0.144 174.779 174.900 0.039 0.000 1.233 91 G CA 0.415 45.570 45.100 0.092 0.000 0.858 91 G HN 0.199 nan 8.290 nan 0.000 0.591 92 T N 0.379 114.808 114.554 -0.208 0.000 2.770 92 T HA 0.548 4.905 4.350 0.012 0.000 0.283 92 T C -0.583 173.793 174.700 -0.540 0.000 0.988 92 T CA -0.640 61.330 62.100 -0.217 0.000 0.957 92 T CB 0.062 68.834 68.868 -0.160 0.000 0.930 92 T HN 0.559 nan 8.240 nan 0.000 0.443 93 H N 2.227 121.299 119.070 0.005 0.000 2.977 93 H HA 0.543 5.106 4.556 0.012 0.000 0.350 93 H C -0.692 174.634 175.328 -0.003 0.000 1.238 93 H CA -0.700 55.326 56.048 -0.036 0.000 1.124 93 H CB 2.360 32.144 29.762 0.038 0.000 1.866 93 H HN 0.509 nan 8.280 nan 0.000 0.550 94 T N 1.947 116.547 114.554 0.077 0.000 2.916 94 T HA 0.385 4.742 4.350 0.012 0.000 0.298 94 T C -1.049 173.785 174.700 0.224 0.000 1.031 94 T CA -0.641 61.522 62.100 0.105 0.000 0.993 94 T CB 1.788 70.673 68.868 0.028 0.000 1.045 94 T HN 0.255 nan 8.240 nan 0.000 0.454 95 L N 3.838 125.254 121.223 0.321 0.000 2.409 95 L HA 0.667 5.014 4.340 0.012 0.000 0.272 95 L C -0.787 176.381 176.870 0.497 0.000 0.980 95 L CA -0.296 54.852 54.840 0.512 0.000 0.826 95 L CB 1.803 44.236 42.059 0.623 0.000 1.268 95 L HN 0.824 nan 8.230 nan 0.000 0.407 96 Q N 4.552 124.668 119.800 0.526 0.000 2.451 96 Q HA 0.692 5.040 4.340 0.012 0.000 0.281 96 Q C -1.500 174.808 176.000 0.514 0.000 1.099 96 Q CA -0.998 55.080 55.803 0.457 0.000 0.806 96 Q CB 2.348 31.240 28.738 0.257 0.000 1.419 96 Q HN 0.707 nan 8.270 nan 0.000 0.427 97 R N 2.352 123.093 120.500 0.401 0.000 2.686 97 R HA 0.609 4.956 4.340 0.012 0.000 0.286 97 R C -1.581 174.689 176.300 -0.050 0.000 0.969 97 R CA -0.774 55.291 56.100 -0.057 0.000 0.898 97 R CB 2.164 32.451 30.300 -0.021 0.000 1.183 97 R HN 0.853 nan 8.270 nan 0.000 0.456 98 M N 5.328 124.800 119.600 -0.215 0.000 2.271 98 M HA 0.301 4.788 4.480 0.012 0.000 0.285 98 M C -2.129 174.100 176.300 -0.118 0.000 1.059 98 M CA -0.632 54.488 55.300 -0.300 0.000 0.940 98 M CB 1.782 34.131 32.600 -0.419 0.000 1.636 98 M HN 0.767 nan 8.290 nan 0.000 0.460 99 Y N 2.167 122.397 120.300 -0.118 0.000 2.615 99 Y HA 0.976 5.533 4.550 0.012 0.000 0.341 99 Y C -0.427 175.585 175.900 0.187 0.000 1.089 99 Y CA -0.360 57.774 58.100 0.058 0.000 1.049 99 Y CB 1.450 39.945 38.460 0.058 0.000 1.296 99 Y HN 0.864 nan 8.280 nan 0.000 0.470 100 G N -0.638 108.478 108.800 0.526 0.000 2.323 100 G HA2 0.483 4.450 3.960 0.012 0.000 0.291 100 G HA3 0.483 4.450 3.960 0.012 0.000 0.291 100 G C -1.968 173.228 174.900 0.494 0.000 1.278 100 G CA -0.461 44.919 45.100 0.466 0.000 0.860 100 G HN 1.556 nan 8.290 nan 0.000 0.504 101 c N -0.379 118.468 118.600 0.411 0.000 3.113 101 c HA 0.729 5.306 4.570 0.012 0.000 0.376 101 c C -1.486 172.761 174.090 0.263 0.000 1.077 101 c CA -1.436 55.065 56.329 0.287 0.000 1.253 101 c CB 1.301 43.904 42.510 0.156 0.000 1.637 101 c HN 0.755 nan 8.230 nan 0.000 0.535 102 D N 1.294 121.831 120.400 0.228 0.000 2.198 102 D HA 0.690 5.337 4.640 0.012 0.000 0.247 102 D C -0.166 176.212 176.300 0.130 0.000 1.010 102 D CA -0.086 54.029 54.000 0.191 0.000 0.880 102 D CB 2.295 43.212 40.800 0.196 0.000 1.209 102 D HN 0.820 nan 8.370 nan 0.000 0.451 103 V N -1.793 118.203 119.914 0.138 0.000 2.914 103 V HA 0.914 5.041 4.120 0.012 0.000 0.314 103 V C 0.459 176.621 176.094 0.114 0.000 1.084 103 V CA -0.878 61.494 62.300 0.119 0.000 0.963 103 V CB 1.545 33.460 31.823 0.153 0.000 1.025 103 V HN 0.516 nan 8.190 nan 0.000 0.432 104 G N 1.057 109.907 108.800 0.084 0.000 2.557 104 G HA2 0.423 4.390 3.960 0.012 0.000 0.292 104 G HA3 0.423 4.390 3.960 0.012 0.000 0.292 104 G C 1.063 176.019 174.900 0.093 0.000 1.237 104 G CA 0.081 45.223 45.100 0.069 0.000 0.978 104 G HN 1.611 nan 8.290 nan 0.000 0.498 105 S N -0.585 115.156 115.700 0.068 0.000 2.420 105 S HA -0.209 4.268 4.470 0.012 0.000 0.237 105 S C 1.459 176.105 174.600 0.077 0.000 1.023 105 S CA 1.929 60.175 58.200 0.076 0.000 0.991 105 S CB -0.321 62.904 63.200 0.042 0.000 0.792 105 S HN 0.667 nan 8.310 nan 0.000 0.488 106 D N 0.447 120.881 120.400 0.056 0.000 2.324 106 D HA 0.266 4.913 4.640 0.012 0.000 0.235 106 D C 1.427 177.756 176.300 0.049 0.000 1.095 106 D CA 0.487 54.511 54.000 0.040 0.000 0.871 106 D CB -0.884 39.923 40.800 0.013 0.000 0.906 106 D HN 0.551 nan 8.370 nan 0.000 0.522 107 G N 0.089 108.956 108.800 0.111 0.000 2.196 107 G HA2 -0.409 3.558 3.960 0.012 0.000 0.268 107 G HA3 -0.409 3.558 3.960 0.012 0.000 0.268 107 G C 0.515 175.432 174.900 0.029 0.000 0.975 107 G CA 0.427 45.629 45.100 0.169 0.000 0.648 107 G HN 0.571 nan 8.290 nan 0.000 0.538 108 R N -0.491 120.011 120.500 0.003 0.000 2.500 108 R HA 0.650 4.997 4.340 0.012 0.000 0.275 108 R C 0.766 177.067 176.300 0.001 0.000 1.051 108 R CA -0.842 55.242 56.100 -0.025 0.000 1.088 108 R CB 0.440 30.721 30.300 -0.032 0.000 1.063 108 R HN 0.312 nan 8.270 nan 0.000 0.511 109 L N 3.192 124.407 121.223 -0.014 0.000 2.605 109 L HA -0.099 4.248 4.340 0.012 0.000 0.296 109 L C 0.185 177.054 176.870 -0.002 0.000 1.255 109 L CA 1.127 55.963 54.840 -0.007 0.000 0.879 109 L CB 0.298 42.338 42.059 -0.033 0.000 1.124 109 L HN 0.820 nan 8.230 nan 0.000 0.507 110 L N 2.647 123.874 121.223 0.007 0.000 2.730 110 L HA 0.415 4.762 4.340 0.012 0.000 0.236 110 L C 0.019 176.872 176.870 -0.028 0.000 1.061 110 L CA -0.302 54.541 54.840 0.005 0.000 0.898 110 L CB 0.267 42.349 42.059 0.038 0.000 1.270 110 L HN 0.819 nan 8.230 nan 0.000 0.500 111 R N -0.559 119.907 120.500 -0.057 0.000 2.633 111 R HA 0.493 4.840 4.340 0.012 0.000 0.255 111 R C -1.100 175.015 176.300 -0.308 0.000 1.106 111 R CA 0.101 56.083 56.100 -0.196 0.000 0.959 111 R CB 1.268 31.448 30.300 -0.200 0.000 1.259 111 R HN 0.062 nan 8.270 nan 0.000 0.453 112 G N 2.115 110.676 108.800 -0.398 0.000 2.441 112 G HA2 0.630 4.597 3.960 0.012 0.000 0.334 112 G HA3 0.630 4.597 3.960 0.012 0.000 0.334 112 G C -1.608 172.960 174.900 -0.552 0.000 1.161 112 G CA -0.297 44.621 45.100 -0.303 0.000 0.935 112 G HN 0.347 nan 8.290 nan 0.000 0.488 113 Y N -0.712 119.647 120.300 0.098 0.000 2.492 113 Y HA 0.621 5.178 4.550 0.012 0.000 0.346 113 Y C -0.177 175.796 175.900 0.122 0.000 0.997 113 Y CA -0.962 57.196 58.100 0.097 0.000 1.025 113 Y CB 3.148 41.659 38.460 0.085 0.000 1.263 113 Y HN 0.596 nan 8.280 nan 0.000 0.454 114 E N 2.672 123.020 120.200 0.247 0.000 2.531 114 E HA 0.350 4.707 4.350 0.012 0.000 0.323 114 E C -1.845 174.883 176.600 0.214 0.000 0.908 114 E CA -0.516 55.955 56.400 0.119 0.000 0.792 114 E CB 0.873 30.541 29.700 -0.054 0.000 1.360 114 E HN 0.619 nan 8.360 nan 0.000 0.394 115 Q N 2.434 122.248 119.800 0.023 0.000 2.522 115 Q HA 0.612 4.959 4.340 0.012 0.000 0.285 115 Q C -1.278 174.631 176.000 -0.152 0.000 0.982 115 Q CA -0.993 54.915 55.803 0.175 0.000 0.805 115 Q CB 1.418 30.294 28.738 0.230 0.000 1.457 115 Q HN 0.282 nan 8.270 nan 0.000 0.394 116 F N 0.130 120.287 119.950 0.344 0.000 2.565 116 F HA 0.843 5.377 4.527 0.012 0.000 0.313 116 F C -0.515 175.514 175.800 0.383 0.000 1.091 116 F CA -0.820 57.400 58.000 0.367 0.000 0.915 116 F CB 2.660 41.887 39.000 0.378 0.000 1.208 116 F HN 0.784 nan 8.300 nan 0.000 0.453 117 A N 2.383 125.506 122.820 0.504 0.000 2.343 117 A HA 0.662 4.989 4.320 0.012 0.000 0.308 117 A C -2.274 175.570 177.584 0.433 0.000 1.092 117 A CA -0.596 51.694 52.037 0.422 0.000 0.751 117 A CB 0.834 20.011 19.000 0.295 0.000 1.203 117 A HN 0.676 nan 8.150 nan 0.000 0.452 118 Y N 1.820 122.272 120.300 0.254 0.000 2.352 118 Y HA 0.436 4.993 4.550 0.012 0.000 0.339 118 Y C 0.073 176.053 175.900 0.134 0.000 0.992 118 Y CA -0.678 57.528 58.100 0.175 0.000 1.100 118 Y CB 1.100 39.640 38.460 0.134 0.000 1.192 118 Y HN 0.904 nan 8.280 nan 0.000 0.458 119 D N 4.198 124.359 120.400 -0.398 0.000 2.811 119 D HA -0.204 4.443 4.640 0.012 0.000 0.231 119 D C 1.209 177.432 176.300 -0.127 0.000 1.157 119 D CA 2.030 55.817 54.000 -0.356 0.000 0.716 119 D CB -1.169 39.295 40.800 -0.560 0.000 1.077 119 D HN 1.203 nan 8.370 nan 0.000 0.428 120 G N -2.203 106.586 108.800 -0.018 0.000 2.268 120 G HA2 -0.356 3.611 3.960 0.012 0.000 0.240 120 G HA3 -0.356 3.611 3.960 0.012 0.000 0.240 120 G C 0.649 175.585 174.900 0.061 0.000 1.010 120 G CA 0.310 45.423 45.100 0.022 0.000 0.618 120 G HN 0.601 nan 8.290 nan 0.000 0.516 121 C N 1.989 121.334 119.300 0.074 0.000 2.370 121 C HA 0.624 5.091 4.460 0.012 0.000 0.354 121 C C 0.459 175.575 174.990 0.209 0.000 1.218 121 C CA -1.083 58.005 59.018 0.116 0.000 2.154 121 C CB 1.127 28.917 27.740 0.084 0.000 2.391 121 C HN 0.493 nan 8.230 nan 0.000 0.540 122 D N 0.158 120.678 120.400 0.201 0.000 2.472 122 D HA 0.043 4.690 4.640 0.012 0.000 0.237 122 D C -0.036 176.466 176.300 0.336 0.000 1.141 122 D CA 0.557 54.709 54.000 0.252 0.000 0.875 122 D CB 0.662 41.576 40.800 0.191 0.000 1.192 122 D HN 0.739 nan 8.370 nan 0.000 0.450 123 Y N 1.800 122.251 120.300 0.252 0.000 2.740 123 Y HA 0.372 4.929 4.550 0.012 0.000 0.257 123 Y C 0.131 176.143 175.900 0.186 0.000 1.064 123 Y CA -0.102 58.147 58.100 0.247 0.000 1.351 123 Y CB 0.882 39.520 38.460 0.297 0.000 1.439 123 Y HN 0.400 nan 8.280 nan 0.000 0.488 124 I N 0.801 121.550 120.570 0.300 0.000 2.775 124 I HA 0.651 4.828 4.170 0.012 0.000 0.295 124 I C -2.024 174.359 176.117 0.444 0.000 1.287 124 I CA -0.902 60.517 61.300 0.199 0.000 1.029 124 I CB 2.067 40.025 38.000 -0.070 0.000 1.282 124 I HN 0.160 nan 8.210 nan 0.000 0.426 125 A N 6.319 129.427 122.820 0.480 0.000 2.488 125 A HA 0.627 4.954 4.320 0.012 0.000 0.298 125 A C -1.701 176.200 177.584 0.528 0.000 1.044 125 A CA -0.529 51.817 52.037 0.515 0.000 0.693 125 A CB 1.647 20.846 19.000 0.332 0.000 1.272 125 A HN 0.665 nan 8.150 nan 0.000 0.402 126 L N 2.206 123.663 121.223 0.391 0.000 2.462 126 L HA 0.204 4.552 4.340 0.012 0.000 0.272 126 L C 0.401 177.219 176.870 -0.086 0.000 1.166 126 L CA 0.547 55.271 54.840 -0.194 0.000 0.880 126 L CB -0.403 41.459 42.059 -0.328 0.000 1.142 126 L HN 0.790 nan 8.230 nan 0.000 0.473 127 N N 2.922 121.532 118.700 -0.151 0.000 2.354 127 N HA -0.002 4.745 4.740 0.012 0.000 0.246 127 N C 0.736 176.177 175.510 -0.115 0.000 1.285 127 N CA 0.080 53.087 53.050 -0.072 0.000 0.925 127 N CB 0.408 38.863 38.487 -0.053 0.000 1.174 127 N HN 0.772 nan 8.380 nan 0.000 0.478 128 E N 0.474 120.625 120.200 -0.082 0.000 2.209 128 E HA -0.265 4.092 4.350 0.012 0.000 0.196 128 E C 0.630 177.163 176.600 -0.111 0.000 0.993 128 E CA 1.576 57.910 56.400 -0.110 0.000 0.819 128 E CB 0.021 29.681 29.700 -0.066 0.000 0.745 128 E HN 0.633 nan 8.360 nan 0.000 0.477 129 D N 0.321 120.664 120.400 -0.095 0.000 2.348 129 D HA -0.178 4.469 4.640 0.012 0.000 0.216 129 D C 1.057 177.291 176.300 -0.110 0.000 0.970 129 D CA 0.487 54.435 54.000 -0.087 0.000 0.889 129 D CB -0.384 40.376 40.800 -0.067 0.000 0.912 129 D HN 0.401 nan 8.370 nan 0.000 0.524 130 L N -1.429 119.699 121.223 -0.159 0.000 3.843 130 L HA -0.300 4.047 4.340 0.012 0.000 0.411 130 L C 1.018 177.785 176.870 -0.173 0.000 1.205 130 L CA 0.456 55.190 54.840 -0.176 0.000 0.945 130 L CB -1.572 40.422 42.059 -0.107 0.000 1.929 130 L HN 0.198 nan 8.230 nan 0.000 0.934 131 R N -1.462 118.917 120.500 -0.201 0.000 2.650 131 R HA 0.145 4.492 4.340 0.012 0.000 0.212 131 R C 0.820 177.016 176.300 -0.174 0.000 0.904 131 R CA 0.919 56.937 56.100 -0.138 0.000 1.021 131 R CB 0.821 31.083 30.300 -0.063 0.000 1.519 131 R HN 0.490 nan 8.270 nan 0.000 0.639 132 T N -2.128 112.289 114.554 -0.228 0.000 2.940 132 T HA 0.591 4.948 4.350 0.012 0.000 0.288 132 T C -0.978 173.554 174.700 -0.279 0.000 1.045 132 T CA -0.708 61.306 62.100 -0.145 0.000 1.018 132 T CB 1.714 70.575 68.868 -0.011 0.000 1.151 132 T HN 0.089 nan 8.240 nan 0.000 0.529 133 W N -0.230 121.146 121.300 0.126 0.000 2.864 133 W HA 0.590 5.257 4.660 0.012 0.000 0.343 133 W C -0.551 176.021 176.519 0.089 0.000 1.109 133 W CA -0.775 56.654 57.345 0.139 0.000 1.192 133 W CB 2.090 31.655 29.460 0.176 0.000 1.426 133 W HN 0.623 nan 8.180 nan 0.000 0.529 134 T N 2.289 117.054 114.554 0.351 0.000 2.770 134 T HA 0.631 4.988 4.350 0.012 0.000 0.283 134 T C -0.485 174.310 174.700 0.158 0.000 0.988 134 T CA -0.475 61.748 62.100 0.204 0.000 0.957 134 T CB 0.935 69.902 68.868 0.164 0.000 0.930 134 T HN 0.479 nan 8.240 nan 0.000 0.443 135 A N 2.548 125.410 122.820 0.070 0.000 2.256 135 A HA 0.766 5.094 4.320 0.012 0.000 0.317 135 A C 1.256 178.818 177.584 -0.037 0.000 1.318 135 A CA -0.466 51.543 52.037 -0.046 0.000 0.894 135 A CB 0.246 19.180 19.000 -0.109 0.000 1.165 135 A HN 0.985 nan 8.150 nan 0.000 0.525 136 A N 3.114 125.914 122.820 -0.033 0.000 1.885 136 A HA -0.088 4.239 4.320 0.012 0.000 0.215 136 A C 1.063 178.659 177.584 0.021 0.000 1.255 136 A CA 2.396 54.449 52.037 0.026 0.000 0.692 136 A CB -0.852 18.195 19.000 0.079 0.000 0.842 136 A HN 0.898 nan 8.150 nan 0.000 0.465 137 D N -3.644 116.770 120.400 0.023 0.000 2.570 137 D HA 0.425 5.073 4.640 0.012 0.000 0.266 137 D C 1.030 177.324 176.300 -0.011 0.000 1.182 137 D CA -0.559 53.473 54.000 0.054 0.000 1.088 137 D CB -0.050 40.850 40.800 0.168 0.000 1.186 137 D HN 0.054 nan 8.370 nan 0.000 0.618 138 M N -0.404 119.204 119.600 0.012 0.000 2.288 138 M HA 0.105 4.592 4.480 0.012 0.000 0.266 138 M C 1.989 178.206 176.300 -0.138 0.000 1.072 138 M CA 1.127 56.394 55.300 -0.056 0.000 1.132 138 M CB -1.270 31.309 32.600 -0.036 0.000 1.386 138 M HN 0.644 nan 8.290 nan 0.000 0.432 139 A N 0.277 123.019 122.820 -0.130 0.000 1.877 139 A HA -0.039 4.289 4.320 0.012 0.000 0.216 139 A C 2.354 179.809 177.584 -0.215 0.000 1.186 139 A CA 2.115 53.992 52.037 -0.265 0.000 0.620 139 A CB -0.970 17.723 19.000 -0.512 0.000 0.822 139 A HN 0.464 nan 8.150 nan 0.000 0.443 140 A N -1.318 121.288 122.820 -0.356 0.000 2.024 140 A HA -0.189 4.138 4.320 0.012 0.000 0.220 140 A C 2.060 179.384 177.584 -0.434 0.000 1.164 140 A CA 2.026 53.581 52.037 -0.802 0.000 0.643 140 A CB -0.466 17.904 19.000 -1.049 0.000 0.806 140 A HN 0.538 nan 8.150 nan 0.000 0.451 141 Q N -0.044 119.591 119.800 -0.276 0.000 2.135 141 Q HA -0.103 4.244 4.340 0.012 0.000 0.204 141 Q C 1.765 177.641 176.000 -0.206 0.000 0.981 141 Q CA 1.667 57.354 55.803 -0.193 0.000 0.856 141 Q CB -0.419 28.235 28.738 -0.140 0.000 0.902 141 Q HN 0.757 nan 8.270 nan 0.000 0.425 142 I N -0.766 119.651 120.570 -0.255 0.000 2.179 142 I HA -0.306 3.871 4.170 0.012 0.000 0.242 142 I C 1.985 177.981 176.117 -0.201 0.000 1.088 142 I CA 1.537 62.680 61.300 -0.261 0.000 1.357 142 I CB -0.532 37.175 38.000 -0.489 0.000 1.051 142 I HN 0.216 nan 8.210 nan 0.000 0.409 143 T N 0.481 114.903 114.554 -0.220 0.000 2.652 143 T HA -0.246 4.111 4.350 0.012 0.000 0.267 143 T C 2.008 176.380 174.700 -0.546 0.000 1.039 143 T CA 1.505 63.351 62.100 -0.423 0.000 1.153 143 T CB -0.388 68.131 68.868 -0.583 0.000 0.863 143 T HN 0.304 nan 8.240 nan 0.000 0.428 144 R N 0.991 121.217 120.500 -0.457 0.000 2.113 144 R HA -0.199 4.149 4.340 0.012 0.000 0.244 144 R C 2.542 178.776 176.300 -0.111 0.000 1.142 144 R CA 1.892 57.808 56.100 -0.306 0.000 0.953 144 R CB -0.268 29.945 30.300 -0.145 0.000 0.860 144 R HN 0.297 nan 8.270 nan 0.000 0.438 145 R N 0.800 121.248 120.500 -0.088 0.000 2.082 145 R HA -0.180 4.167 4.340 0.012 0.000 0.234 145 R C 2.440 178.759 176.300 0.032 0.000 1.136 145 R CA 2.588 58.678 56.100 -0.018 0.000 0.935 145 R CB -0.215 30.057 30.300 -0.047 0.000 0.842 145 R HN 0.385 nan 8.270 nan 0.000 0.430 146 K N -1.192 119.227 120.400 0.031 0.000 2.147 146 K HA -0.162 4.166 4.320 0.012 0.000 0.205 146 K C 1.736 178.472 176.600 0.227 0.000 1.049 146 K CA 1.342 57.695 56.287 0.111 0.000 0.936 146 K CB -0.312 32.259 32.500 0.119 0.000 0.722 146 K HN 0.245 nan 8.250 nan 0.000 0.446 147 W N 2.465 123.686 121.300 -0.131 0.000 2.467 147 W HA 0.041 4.709 4.660 0.012 0.000 0.275 147 W C 1.816 178.343 176.519 0.014 0.000 1.239 147 W CA 0.521 57.771 57.345 -0.157 0.000 1.266 147 W CB -0.264 28.902 29.460 -0.490 0.000 1.112 147 W HN 0.246 nan 8.180 nan 0.000 0.576 148 E N -0.532 119.823 120.200 0.259 0.000 2.107 148 E HA -0.215 4.142 4.350 0.012 0.000 0.191 148 E C 1.962 178.665 176.600 0.173 0.000 0.982 148 E CA 1.071 57.633 56.400 0.270 0.000 0.809 148 E CB -0.114 29.716 29.700 0.217 0.000 0.756 148 E HN 0.108 nan 8.360 nan 0.000 0.459 149 Q N 0.347 120.220 119.800 0.122 0.000 2.046 149 Q HA -0.048 4.299 4.340 0.012 0.000 0.200 149 Q C 1.760 177.792 176.000 0.054 0.000 0.975 149 Q CA 1.688 57.536 55.803 0.075 0.000 0.836 149 Q CB -0.102 28.668 28.738 0.054 0.000 0.896 149 Q HN 0.241 nan 8.270 nan 0.000 0.428 150 A N -1.006 121.841 122.820 0.044 0.000 2.238 150 A HA 0.355 4.682 4.320 0.012 0.000 0.208 150 A C 1.251 178.819 177.584 -0.026 0.000 1.177 150 A CA 0.685 52.709 52.037 -0.022 0.000 0.804 150 A CB -0.622 18.325 19.000 -0.089 0.000 0.823 150 A HN 0.480 nan 8.150 nan 0.000 0.482 151 G N -1.299 107.535 108.800 0.057 0.000 2.246 151 G HA2 -0.065 3.902 3.960 0.012 0.000 0.273 151 G HA3 -0.065 3.902 3.960 0.012 0.000 0.273 151 G C 1.005 175.955 174.900 0.083 0.000 1.055 151 G CA 0.787 45.942 45.100 0.092 0.000 0.851 151 G HN 1.342 nan 8.290 nan 0.000 0.500 152 A N -0.144 122.724 122.820 0.080 0.000 1.908 152 A HA 0.233 4.560 4.320 0.012 0.000 0.218 152 A C 2.898 180.685 177.584 0.338 0.000 1.181 152 A CA 2.689 54.701 52.037 -0.043 0.000 0.627 152 A CB -0.841 17.967 19.000 -0.321 0.000 0.818 152 A HN 1.996 nan 8.150 nan 0.000 0.445 153 A N -0.131 123.070 122.820 0.634 0.000 1.903 153 A HA -0.242 4.085 4.320 0.012 0.000 0.219 153 A C 1.867 179.563 177.584 0.186 0.000 1.191 153 A CA 2.243 54.495 52.037 0.358 0.000 0.638 153 A CB -0.611 18.447 19.000 0.095 0.000 0.823 153 A HN 0.509 nan 8.150 nan 0.000 0.451 154 E N -1.507 118.774 120.200 0.136 0.000 2.110 154 E HA -0.147 4.211 4.350 0.012 0.000 0.193 154 E C 1.720 178.359 176.600 0.064 0.000 0.988 154 E CA 1.287 57.733 56.400 0.076 0.000 0.804 154 E CB -0.553 29.183 29.700 0.060 0.000 0.745 154 E HN 0.796 nan 8.360 nan 0.000 0.458 155 Y N -0.207 120.028 120.300 -0.109 0.000 2.070 155 Y HA -0.363 4.194 4.550 0.012 0.000 0.280 155 Y C 1.770 177.569 175.900 -0.168 0.000 1.148 155 Y CA 1.818 59.780 58.100 -0.231 0.000 1.125 155 Y CB -0.258 37.916 38.460 -0.477 0.000 0.975 155 Y HN 0.056 nan 8.280 nan 0.000 0.492 156 Y N 0.033 120.385 120.300 0.087 0.000 2.163 156 Y HA -0.212 4.345 4.550 0.012 0.000 0.288 156 Y C 2.726 178.640 175.900 0.024 0.000 1.136 156 Y CA 1.652 59.771 58.100 0.032 0.000 1.147 156 Y CB -1.041 37.525 38.460 0.176 0.000 0.987 156 Y HN 0.092 nan 8.280 nan 0.000 0.509 157 R N 0.775 121.375 120.500 0.167 0.000 2.113 157 R HA -0.269 4.079 4.340 0.012 0.000 0.244 157 R C 2.369 178.682 176.300 0.022 0.000 1.142 157 R CA 1.774 57.912 56.100 0.063 0.000 0.953 157 R CB -0.654 29.660 30.300 0.023 0.000 0.860 157 R HN 0.302 nan 8.270 nan 0.000 0.438 158 A N 0.032 122.849 122.820 -0.005 0.000 1.915 158 A HA -0.284 4.043 4.320 0.012 0.000 0.220 158 A C 2.115 179.697 177.584 -0.004 0.000 1.198 158 A CA 1.839 53.856 52.037 -0.033 0.000 0.647 158 A CB -1.113 17.833 19.000 -0.090 0.000 0.825 158 A HN 0.712 nan 8.150 nan 0.000 0.456 159 Y N -0.007 120.226 120.300 -0.110 0.000 2.130 159 Y HA -0.098 4.459 4.550 0.012 0.000 0.287 159 Y C 1.966 177.866 175.900 0.001 0.000 1.124 159 Y CA 1.411 59.465 58.100 -0.076 0.000 1.118 159 Y CB -0.481 37.901 38.460 -0.131 0.000 0.994 159 Y HN 0.158 nan 8.280 nan 0.000 0.497 160 L N 1.206 122.334 121.223 -0.157 0.000 2.051 160 L HA -0.267 4.080 4.340 0.012 0.000 0.214 160 L C 2.326 179.088 176.870 -0.179 0.000 1.076 160 L CA 2.041 56.763 54.840 -0.198 0.000 0.758 160 L CB -1.552 40.506 42.059 -0.002 0.000 0.890 160 L HN 0.415 nan 8.230 nan 0.000 0.433 161 E N -1.502 118.630 120.200 -0.113 0.000 2.106 161 E HA -0.098 4.259 4.350 0.012 0.000 0.192 161 E C 1.995 178.535 176.600 -0.100 0.000 0.984 161 E CA 0.982 57.329 56.400 -0.088 0.000 0.806 161 E CB -0.094 29.570 29.700 -0.060 0.000 0.750 161 E HN 0.598 nan 8.360 nan 0.000 0.458 162 G N 0.366 109.098 108.800 -0.114 0.000 2.639 162 G HA2 -0.109 3.858 3.960 0.012 0.000 0.201 162 G HA3 -0.109 3.858 3.960 0.012 0.000 0.201 162 G C 1.220 176.069 174.900 -0.085 0.000 1.260 162 G CA 0.221 45.266 45.100 -0.091 0.000 0.749 162 G HN 0.151 nan 8.290 nan 0.000 0.611 163 E N 0.015 120.184 120.200 -0.050 0.000 2.065 163 E HA -0.249 4.109 4.350 0.012 0.000 0.201 163 E C 2.424 179.074 176.600 0.083 0.000 1.016 163 E CA 1.888 58.349 56.400 0.101 0.000 0.818 163 E CB -0.421 29.448 29.700 0.283 0.000 0.749 163 E HN 0.384 nan 8.360 nan 0.000 0.453 164 c N -0.116 118.254 118.600 -0.383 0.000 2.440 164 c HA -0.161 4.416 4.570 0.012 0.000 0.282 164 c C 2.636 176.754 174.090 0.046 0.000 1.223 164 c CA 1.322 57.515 56.329 -0.226 0.000 1.744 164 c CB -1.179 41.069 42.510 -0.437 0.000 2.061 164 c HN 0.431 nan 8.230 nan 0.000 0.456 165 V N 1.501 121.396 119.914 -0.031 0.000 2.317 165 V HA -0.286 3.841 4.120 0.012 0.000 0.251 165 V C 2.535 178.631 176.094 0.002 0.000 1.065 165 V CA 2.713 65.020 62.300 0.012 0.000 1.049 165 V CB -1.078 30.720 31.823 -0.042 0.000 0.651 165 V HN 0.660 nan 8.190 nan 0.000 0.450 166 E N -1.258 118.908 120.200 -0.057 0.000 2.051 166 E HA -0.250 4.107 4.350 0.012 0.000 0.192 166 E C 2.051 178.522 176.600 -0.214 0.000 0.991 166 E CA 1.823 58.123 56.400 -0.167 0.000 0.799 166 E CB -0.242 29.327 29.700 -0.217 0.000 0.748 166 E HN 0.743 nan 8.360 nan 0.000 0.449 167 W N 0.767 121.991 121.300 -0.127 0.000 2.388 167 W HA -0.093 4.573 4.660 0.010 0.000 0.294 167 W C 2.175 178.416 176.519 -0.463 0.000 1.212 167 W CA 0.157 57.309 57.345 -0.322 0.000 1.271 167 W CB -0.445 28.904 29.460 -0.187 0.000 1.126 167 W HN 0.119 nan 8.180 nan 0.000 0.535 168 L N -0.029 121.258 121.223 0.108 0.000 2.129 168 L HA -0.256 4.091 4.340 0.012 0.000 0.212 168 L C 2.060 178.916 176.870 -0.022 0.000 1.087 168 L CA 2.152 57.080 54.840 0.148 0.000 0.757 168 L CB -1.171 41.001 42.059 0.189 0.000 0.896 168 L HN 0.024 nan 8.230 nan 0.000 0.434 169 H N -1.059 117.912 119.070 -0.166 0.000 2.363 169 H HA -0.049 4.514 4.556 0.012 0.000 0.301 169 H C 2.368 177.544 175.328 -0.254 0.000 1.074 169 H CA 1.698 57.620 56.048 -0.211 0.000 1.354 169 H CB 0.059 29.700 29.762 -0.202 0.000 1.397 169 H HN 0.211 nan 8.280 nan 0.000 0.516 170 R N -0.219 120.133 120.500 -0.246 0.000 2.096 170 R HA -0.208 4.139 4.340 0.012 0.000 0.240 170 R C 1.612 177.810 176.300 -0.169 0.000 1.139 170 R CA 1.888 57.805 56.100 -0.304 0.000 0.952 170 R CB -0.515 29.465 30.300 -0.534 0.000 0.854 170 R HN 0.331 nan 8.270 nan 0.000 0.436 171 Y N 0.141 120.431 120.300 -0.016 0.000 2.200 171 Y HA -0.088 4.469 4.550 0.011 0.000 0.290 171 Y C 2.066 177.686 175.900 -0.468 0.000 1.137 171 Y CA 0.790 58.819 58.100 -0.118 0.000 1.163 171 Y CB -0.623 37.831 38.460 -0.010 0.000 0.988 171 Y HN 0.040 nan 8.280 nan 0.000 0.518 172 L N -0.148 120.911 121.223 -0.274 0.000 2.191 172 L HA -0.204 4.143 4.340 0.012 0.000 0.212 172 L C 2.133 178.756 176.870 -0.411 0.000 1.103 172 L CA 1.413 55.995 54.840 -0.429 0.000 0.769 172 L CB -0.420 41.303 42.059 -0.560 0.000 0.908 172 L HN 0.220 nan 8.230 nan 0.000 0.438 173 K N -0.393 119.813 120.400 -0.323 0.000 2.116 173 K HA -0.051 4.276 4.320 0.012 0.000 0.203 173 K C 1.678 178.135 176.600 -0.239 0.000 1.052 173 K CA 0.710 56.850 56.287 -0.244 0.000 0.952 173 K CB -0.119 32.279 32.500 -0.170 0.000 0.729 173 K HN 0.177 nan 8.250 nan 0.000 0.446 174 N N 0.562 119.108 118.700 -0.256 0.000 2.430 174 N HA -0.082 4.665 4.740 0.012 0.000 0.186 174 N C 0.539 175.828 175.510 -0.368 0.000 1.032 174 N CA 0.953 53.885 53.050 -0.196 0.000 0.893 174 N CB 0.085 38.575 38.487 0.005 0.000 0.957 174 N HN 0.266 nan 8.380 nan 0.000 0.442 175 G N 0.000 108.410 108.800 -0.649 0.000 5.446 175 G HA2 0.000 3.967 3.960 0.012 0.000 0.244 175 G HA3 0.000 3.967 3.960 0.012 0.000 0.244 175 G CA 0.000 44.717 45.100 -0.638 0.000 0.502 175 G HN 0.000 nan 8.290 nan 0.000 0.925