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 2xcn_1_A DATA FIRST_RESID 1 DATA SEQUENCE APITAYAQQT RGLLGCIITS LTGRDKNQVE GEVQIVSTAT QTFLATCING DATA SEQUENCE VCWTVYHGAG TRTIASPKGP VIQMYTNVDQ DLVGWPAPQG SRSLTPCTCG DATA SEQUENCE SSDLYLVTRH ADVIPVRRRG DSRGSLLSPR PISYLKGSSG GPLLCPAGHA DATA SEQUENCE VGLFRAAVCT RGVAKAVDFI PVENLETTMR 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.567 177.584 -0.028 0.000 1.274 1 A CA 0.000 52.017 52.037 -0.033 0.000 0.836 1 A CB 0.000 18.980 19.000 -0.034 0.000 0.831 2 P HA 0.579 nan 4.420 nan 0.000 0.275 2 P C -0.574 176.682 177.300 -0.074 0.000 1.227 2 P CA -0.167 62.887 63.100 -0.077 0.000 0.781 2 P CB 0.405 32.066 31.700 -0.065 0.000 0.906 3 I N 2.263 122.760 120.570 -0.121 0.000 2.436 3 I HA 0.149 4.322 4.170 0.005 0.000 0.289 3 I C 0.840 176.918 176.117 -0.064 0.000 1.083 3 I CA 0.297 61.543 61.300 -0.091 0.000 1.372 3 I CB 0.275 38.198 38.000 -0.130 0.000 1.408 3 I HN 0.492 nan 8.210 nan 0.000 0.516 4 T N 3.096 117.637 114.554 -0.023 0.000 2.893 4 T HA 0.884 5.237 4.350 0.005 0.000 0.293 4 T C -0.659 174.055 174.700 0.024 0.000 1.027 4 T CA -0.890 61.214 62.100 0.008 0.000 0.988 4 T CB 2.078 70.963 68.868 0.028 0.000 1.043 4 T HN 0.625 nan 8.240 nan 0.000 0.461 5 A N 2.010 124.854 122.820 0.040 0.000 2.454 5 A HA 0.911 5.234 4.320 0.005 0.000 0.302 5 A C -1.296 176.352 177.584 0.106 0.000 1.079 5 A CA -1.138 50.905 52.037 0.010 0.000 0.731 5 A CB 1.208 20.197 19.000 -0.018 0.000 1.299 5 A HN 1.272 nan 8.150 nan 0.000 0.413 6 Y N -1.253 119.055 120.300 0.013 0.000 2.634 6 Y HA 0.878 5.430 4.550 0.004 0.000 0.340 6 Y C -0.269 175.642 175.900 0.017 0.000 1.058 6 Y CA -1.168 56.943 58.100 0.018 0.000 1.081 6 Y CB 1.359 39.827 38.460 0.013 0.000 1.295 6 Y HN 1.025 nan 8.280 nan 0.000 0.487 7 A N 1.581 124.545 122.820 0.241 0.000 2.365 7 A HA 0.733 5.056 4.320 0.005 0.000 0.318 7 A C -1.392 176.302 177.584 0.183 0.000 1.091 7 A CA -0.882 51.229 52.037 0.122 0.000 0.763 7 A CB 1.605 20.659 19.000 0.090 0.000 1.248 7 A HN 0.807 nan 8.150 nan 0.000 0.442 8 Q N 1.174 121.042 119.800 0.113 0.000 2.292 8 Q HA 0.290 4.632 4.340 0.005 0.000 0.270 8 Q C -0.962 175.067 176.000 0.047 0.000 1.024 8 Q CA -0.389 55.476 55.803 0.103 0.000 0.768 8 Q CB 2.433 31.250 28.738 0.132 0.000 1.250 8 Q HN 0.838 nan 8.270 nan 0.000 0.447 9 Q N 0.838 120.661 119.800 0.039 0.000 2.332 9 Q HA 0.105 4.448 4.340 0.005 0.000 0.263 9 Q C 0.317 176.323 176.000 0.009 0.000 0.979 9 Q CA 0.539 56.352 55.803 0.017 0.000 0.885 9 Q CB 0.775 29.524 28.738 0.019 0.000 1.218 9 Q HN 0.794 nan 8.270 nan 0.000 0.405 10 T N 0.517 115.067 114.554 -0.007 0.000 3.040 10 T HA 0.351 4.704 4.350 0.005 0.000 0.266 10 T C 0.400 175.089 174.700 -0.018 0.000 1.005 10 T CA -0.319 61.774 62.100 -0.011 0.000 0.906 10 T CB 0.591 69.447 68.868 -0.020 0.000 1.082 10 T HN 0.440 nan 8.240 nan 0.000 0.531 11 R N -0.406 120.082 120.500 -0.020 0.000 2.680 11 R HA 0.595 4.938 4.340 0.005 0.000 0.269 11 R C -0.882 175.407 176.300 -0.019 0.000 1.026 11 R CA -0.695 55.390 56.100 -0.024 0.000 0.889 11 R CB 2.010 32.287 30.300 -0.037 0.000 1.241 11 R HN 0.298 nan 8.270 nan 0.000 0.463 12 G N 1.120 109.910 108.800 -0.016 0.000 2.462 12 G HA2 0.298 4.261 3.960 0.005 0.000 0.319 12 G HA3 0.298 4.261 3.960 0.005 0.000 0.319 12 G C 0.482 175.374 174.900 -0.014 0.000 1.171 12 G CA -0.605 44.488 45.100 -0.011 0.000 0.920 12 G HN 0.503 nan 8.290 nan 0.000 0.499 13 L N 1.094 122.312 121.223 -0.008 0.000 2.013 13 L HA -0.086 4.257 4.340 0.005 0.000 0.212 13 L C 2.638 179.502 176.870 -0.010 0.000 1.073 13 L CA 1.734 56.569 54.840 -0.008 0.000 0.753 13 L CB -0.628 41.430 42.059 -0.001 0.000 0.890 13 L HN 0.583 nan 8.230 nan 0.000 0.432 14 L N -0.727 120.491 121.223 -0.008 0.000 1.989 14 L HA -0.185 4.158 4.340 0.005 0.000 0.211 14 L C 2.397 179.258 176.870 -0.014 0.000 1.071 14 L CA 1.782 56.617 54.840 -0.009 0.000 0.749 14 L CB -1.045 41.009 42.059 -0.007 0.000 0.890 14 L HN 0.484 nan 8.230 nan 0.000 0.431 15 G N -1.790 107.000 108.800 -0.017 0.000 2.443 15 G HA2 -0.298 3.665 3.960 0.005 0.000 0.219 15 G HA3 -0.298 3.665 3.960 0.005 0.000 0.219 15 G C 1.776 176.658 174.900 -0.029 0.000 1.131 15 G CA 0.710 45.796 45.100 -0.022 0.000 0.775 15 G HN 0.547 nan 8.290 nan 0.000 0.547 16 C N 0.293 119.575 119.300 -0.031 0.000 2.453 16 C HA 0.062 4.525 4.460 0.005 0.000 0.277 16 C C 2.835 177.803 174.990 -0.035 0.000 1.262 16 C CA 0.862 59.856 59.018 -0.040 0.000 1.718 16 C CB -1.019 26.697 27.740 -0.040 0.000 2.031 16 C HN 0.456 nan 8.230 nan 0.000 0.480 17 I N 0.850 121.406 120.570 -0.024 0.000 2.142 17 I HA -0.182 3.991 4.170 0.005 0.000 0.240 17 I C 2.373 178.478 176.117 -0.021 0.000 1.078 17 I CA 1.964 63.253 61.300 -0.019 0.000 1.343 17 I CB -0.497 37.496 38.000 -0.011 0.000 1.046 17 I HN 0.260 nan 8.210 nan 0.000 0.405 18 I N 0.491 121.049 120.570 -0.021 0.000 2.194 18 I HA -0.323 3.849 4.170 0.005 0.000 0.246 18 I C 2.474 178.575 176.117 -0.027 0.000 1.093 18 I CA 1.838 63.125 61.300 -0.021 0.000 1.355 18 I CB -0.634 37.355 38.000 -0.019 0.000 1.046 18 I HN 0.256 nan 8.210 nan 0.000 0.413 19 T N -1.176 113.357 114.554 -0.035 0.000 2.896 19 T HA -0.144 4.209 4.350 0.005 0.000 0.263 19 T C 2.080 176.749 174.700 -0.052 0.000 1.050 19 T CA 1.371 63.444 62.100 -0.046 0.000 1.140 19 T CB -0.267 68.568 68.868 -0.055 0.000 0.877 19 T HN 0.333 nan 8.240 nan 0.000 0.457 20 S N 1.097 116.768 115.700 -0.048 0.000 2.365 20 S HA -0.086 4.387 4.470 0.005 0.000 0.225 20 S C 1.984 176.565 174.600 -0.032 0.000 1.039 20 S CA 1.105 59.278 58.200 -0.044 0.000 1.033 20 S CB -0.518 62.663 63.200 -0.032 0.000 0.887 20 S HN 0.403 nan 8.310 nan 0.000 0.447 21 L N 0.778 121.986 121.223 -0.025 0.000 2.044 21 L HA -0.042 4.300 4.340 0.005 0.000 0.205 21 L C 2.986 179.843 176.870 -0.020 0.000 1.075 21 L CA 1.860 56.689 54.840 -0.018 0.000 0.747 21 L CB -1.734 40.318 42.059 -0.013 0.000 0.903 21 L HN 0.539 nan 8.230 nan 0.000 0.435 22 T N -3.023 111.516 114.554 -0.025 0.000 2.951 22 T HA 0.003 4.356 4.350 0.005 0.000 0.268 22 T C 1.644 176.325 174.700 -0.031 0.000 1.073 22 T CA 0.854 62.939 62.100 -0.025 0.000 1.134 22 T CB -0.189 68.664 68.868 -0.026 0.000 0.884 22 T HN 0.516 nan 8.240 nan 0.000 0.479 23 G N 1.494 110.269 108.800 -0.041 0.000 2.189 23 G HA2 -0.338 3.625 3.960 0.005 0.000 0.267 23 G HA3 -0.338 3.625 3.960 0.005 0.000 0.267 23 G C 0.190 175.053 174.900 -0.061 0.000 0.975 23 G CA 0.371 45.439 45.100 -0.055 0.000 0.644 23 G HN 0.855 nan 8.290 nan 0.000 0.537 24 R N 0.596 121.065 120.500 -0.051 0.000 2.255 24 R HA 0.530 4.872 4.340 0.005 0.000 0.326 24 R C -1.573 174.695 176.300 -0.054 0.000 0.986 24 R CA -0.541 55.530 56.100 -0.049 0.000 0.847 24 R CB 0.791 31.069 30.300 -0.037 0.000 1.111 24 R HN 0.097 nan 8.270 nan 0.000 0.452 25 D N 3.494 123.857 120.400 -0.061 0.000 2.575 25 D HA 0.188 4.830 4.640 0.005 0.000 0.250 25 D C -0.492 175.775 176.300 -0.056 0.000 1.279 25 D CA -0.502 53.459 54.000 -0.064 0.000 0.925 25 D CB 1.586 42.335 40.800 -0.086 0.000 1.261 25 D HN 0.478 nan 8.370 nan 0.000 0.567 26 K N 1.656 122.030 120.400 -0.044 0.000 2.374 26 K HA 0.190 4.513 4.320 0.005 0.000 0.196 26 K C 0.303 176.882 176.600 -0.034 0.000 1.023 26 K CA -0.441 55.824 56.287 -0.037 0.000 1.103 26 K CB 0.222 32.705 32.500 -0.029 0.000 0.848 26 K HN 0.262 nan 8.250 nan 0.000 0.528 27 N N 3.149 121.826 118.700 -0.038 0.000 2.353 27 N HA -0.099 4.644 4.740 0.005 0.000 0.248 27 N C -0.245 175.244 175.510 -0.034 0.000 1.240 27 N CA 0.364 53.393 53.050 -0.035 0.000 0.862 27 N CB 0.444 38.907 38.487 -0.040 0.000 1.086 27 N HN 0.240 nan 8.380 nan 0.000 0.453 28 Q N 0.452 120.237 119.800 -0.025 0.000 2.306 28 Q HA 0.397 4.740 4.340 0.005 0.000 0.241 28 Q C -1.092 174.893 176.000 -0.024 0.000 0.948 28 Q CA -0.507 55.283 55.803 -0.022 0.000 0.886 28 Q CB 0.832 29.562 28.738 -0.013 0.000 1.227 28 Q HN 0.223 nan 8.270 nan 0.000 0.457 29 V N 2.344 122.242 119.914 -0.025 0.000 2.495 29 V HA 0.454 4.577 4.120 0.005 0.000 0.298 29 V C -0.611 175.472 176.094 -0.019 0.000 1.031 29 V CA -0.600 61.683 62.300 -0.029 0.000 0.871 29 V CB 1.572 33.372 31.823 -0.038 0.000 0.988 29 V HN 0.921 nan 8.190 nan 0.000 0.432 30 E N 1.694 121.882 120.200 -0.019 0.000 2.393 30 E HA 0.752 5.105 4.350 0.005 0.000 0.273 30 E C 0.024 176.604 176.600 -0.034 0.000 0.918 30 E CA -0.087 56.303 56.400 -0.016 0.000 0.773 30 E CB 2.347 32.047 29.700 0.000 0.000 1.275 30 E HN 1.149 nan 8.360 nan 0.000 0.451 31 G N 1.026 109.802 108.800 -0.039 0.000 2.757 31 G HA2 -0.225 3.738 3.960 0.005 0.000 0.638 31 G HA3 -0.225 3.738 3.960 0.005 0.000 0.638 31 G C -0.071 174.802 174.900 -0.044 0.000 1.344 31 G CA -0.121 44.939 45.100 -0.066 0.000 0.855 31 G HN 0.532 nan 8.290 nan 0.000 0.537 32 E N -1.449 118.721 120.200 -0.050 0.000 2.307 32 E HA 0.357 4.710 4.350 0.005 0.000 0.195 32 E C 1.018 177.618 176.600 -0.000 0.000 0.975 32 E CA 0.767 57.156 56.400 -0.018 0.000 0.878 32 E CB 0.716 30.403 29.700 -0.020 0.000 0.845 32 E HN 0.545 nan 8.360 nan 0.000 0.488 33 V N 2.179 122.079 119.914 -0.024 0.000 2.555 33 V HA 0.305 4.427 4.120 0.005 0.000 0.302 33 V C -0.525 175.554 176.094 -0.025 0.000 1.038 33 V CA -0.930 61.367 62.300 -0.005 0.000 0.887 33 V CB 1.755 33.570 31.823 -0.012 0.000 0.991 33 V HN 0.025 nan 8.190 nan 0.000 0.434 34 Q N 3.886 123.679 119.800 -0.011 0.000 2.282 34 Q HA 0.591 4.933 4.340 0.005 0.000 0.260 34 Q C -0.706 175.254 176.000 -0.065 0.000 0.964 34 Q CA -0.499 55.276 55.803 -0.045 0.000 0.880 34 Q CB 2.744 31.451 28.738 -0.053 0.000 1.286 34 Q HN 0.649 nan 8.270 nan 0.000 0.445 35 I N 2.573 123.089 120.570 -0.090 0.000 2.325 35 I HA 0.312 4.485 4.170 0.005 0.000 0.291 35 I C 0.263 176.265 176.117 -0.191 0.000 1.019 35 I CA -0.879 60.348 61.300 -0.121 0.000 1.302 35 I CB 0.790 38.738 38.000 -0.087 0.000 1.401 35 I HN 0.253 nan 8.210 nan 0.000 0.485 36 V N 1.897 121.615 119.914 -0.325 0.000 2.876 36 V HA 0.701 4.824 4.120 0.005 0.000 0.312 36 V C -0.369 175.364 176.094 -0.603 0.000 1.085 36 V CA -0.392 61.637 62.300 -0.452 0.000 0.945 36 V CB 1.943 33.455 31.823 -0.518 0.000 1.017 36 V HN 0.643 nan 8.190 nan 0.000 0.428 37 S N 1.623 117.087 115.700 -0.393 0.000 2.538 37 S HA 0.791 5.264 4.470 0.005 0.000 0.288 37 S C 0.090 174.614 174.600 -0.126 0.000 1.108 37 S CA -0.100 57.956 58.200 -0.239 0.000 0.971 37 S CB 2.025 65.153 63.200 -0.120 0.000 1.041 37 S HN 1.339 nan 8.310 nan 0.000 0.483 38 T N 0.240 114.807 114.554 0.022 0.000 2.867 38 T HA 0.659 5.012 4.350 0.005 0.000 0.286 38 T C 1.499 176.223 174.700 0.041 0.000 1.022 38 T CA -0.108 62.035 62.100 0.072 0.000 0.933 38 T CB 0.386 69.351 68.868 0.161 0.000 1.280 38 T HN 0.519 nan 8.240 nan 0.000 0.566 39 A N 0.227 123.070 122.820 0.038 0.000 1.930 39 A HA 0.052 4.375 4.320 0.005 0.000 0.217 39 A C 2.390 179.998 177.584 0.039 0.000 1.175 39 A CA 1.894 53.947 52.037 0.027 0.000 0.627 39 A CB -1.632 17.380 19.000 0.020 0.000 0.815 39 A HN 0.904 nan 8.150 nan 0.000 0.443 40 T N -0.297 114.291 114.554 0.057 0.000 2.852 40 T HA 0.134 4.487 4.350 0.005 0.000 0.256 40 T C 0.734 175.482 174.700 0.079 0.000 1.038 40 T CA 1.294 63.429 62.100 0.059 0.000 1.141 40 T CB -0.133 68.768 68.868 0.056 0.000 0.869 40 T HN 0.760 nan 8.240 nan 0.000 0.439 41 Q N -0.221 119.655 119.800 0.125 0.000 2.626 41 Q HA 0.675 5.018 4.340 0.005 0.000 0.300 41 Q C -0.995 175.146 176.000 0.234 0.000 0.988 41 Q CA -1.023 54.882 55.803 0.169 0.000 0.761 41 Q CB 1.845 30.689 28.738 0.178 0.000 1.494 41 Q HN 0.076 nan 8.270 nan 0.000 0.439 42 T N 0.011 114.705 114.554 0.235 0.000 2.893 42 T HA 0.836 5.188 4.350 0.005 0.000 0.293 42 T C -1.594 173.249 174.700 0.237 0.000 1.027 42 T CA -0.442 61.722 62.100 0.106 0.000 0.988 42 T CB 0.750 69.615 68.868 -0.006 0.000 1.043 42 T HN 0.610 nan 8.240 nan 0.000 0.461 43 F N 1.757 121.709 119.950 0.004 0.000 3.215 43 F HA 0.771 5.300 4.527 0.004 0.000 0.326 43 F C -2.186 173.621 175.800 0.011 0.000 1.189 43 F CA -1.534 56.468 58.000 0.004 0.000 0.905 43 F CB 0.736 39.730 39.000 -0.012 0.000 1.485 43 F HN 0.499 nan 8.300 nan 0.000 0.508 44 L N 1.232 122.601 121.223 0.243 0.000 2.330 44 L HA 0.907 5.250 4.340 0.005 0.000 0.271 44 L C -0.696 176.302 176.870 0.213 0.000 1.013 44 L CA -1.241 53.675 54.840 0.126 0.000 0.816 44 L CB 1.877 44.009 42.059 0.122 0.000 1.287 44 L HN 0.964 nan 8.230 nan 0.000 0.435 45 A N 0.841 123.746 122.820 0.142 0.000 2.398 45 A HA 0.756 5.079 4.320 0.005 0.000 0.301 45 A C -0.790 176.900 177.584 0.176 0.000 1.041 45 A CA -0.407 51.761 52.037 0.219 0.000 0.711 45 A CB 1.659 20.803 19.000 0.241 0.000 1.240 45 A HN 0.584 nan 8.150 nan 0.000 0.420 46 T N 1.360 116.050 114.554 0.227 0.000 2.807 46 T HA 0.428 4.781 4.350 0.005 0.000 0.279 46 T C -0.405 174.450 174.700 0.257 0.000 0.993 46 T CA -0.234 61.982 62.100 0.194 0.000 0.970 46 T CB 0.799 69.770 68.868 0.172 0.000 0.950 46 T HN 0.682 nan 8.240 nan 0.000 0.441 47 C N 4.387 123.795 119.300 0.181 0.000 2.303 47 C HA 0.606 5.069 4.460 0.005 0.000 0.341 47 C C 0.283 175.400 174.990 0.212 0.000 1.244 47 C CA -0.823 58.309 59.018 0.191 0.000 1.765 47 C CB -1.768 26.033 27.740 0.102 0.000 2.379 47 C HN 0.734 nan 8.230 nan 0.000 0.530 48 I N 3.242 124.020 120.570 0.347 0.000 2.533 48 I HA 0.316 4.489 4.170 0.005 0.000 0.290 48 I C 0.089 176.384 176.117 0.297 0.000 1.056 48 I CA -0.305 61.154 61.300 0.264 0.000 1.057 48 I CB 1.314 39.437 38.000 0.204 0.000 1.240 48 I HN 0.783 nan 8.210 nan 0.000 0.423 49 N N 4.547 123.348 118.700 0.168 0.000 2.714 49 N HA -0.212 4.531 4.740 0.005 0.000 0.253 49 N C 0.952 176.553 175.510 0.153 0.000 1.024 49 N CA 0.507 53.647 53.050 0.149 0.000 0.726 49 N CB -0.575 38.012 38.487 0.167 0.000 0.908 49 N HN 1.203 nan 8.380 nan 0.000 0.542 50 G N -1.987 106.880 108.800 0.111 0.000 2.196 50 G HA2 -0.351 3.612 3.960 0.005 0.000 0.268 50 G HA3 -0.351 3.612 3.960 0.005 0.000 0.268 50 G C 0.166 175.101 174.900 0.058 0.000 0.975 50 G CA 0.662 45.809 45.100 0.078 0.000 0.648 50 G HN 0.452 nan 8.290 nan 0.000 0.538 51 V N 0.133 120.083 119.914 0.059 0.000 2.555 51 V HA 0.568 4.690 4.120 0.005 0.000 0.302 51 V C 0.597 176.558 176.094 -0.222 0.000 1.038 51 V CA -0.516 61.690 62.300 -0.158 0.000 0.887 51 V CB 1.864 33.429 31.823 -0.430 0.000 0.991 51 V HN 0.518 nan 8.190 nan 0.000 0.434 52 C N 6.313 125.504 119.300 -0.181 0.000 2.225 52 C HA 0.582 5.045 4.460 0.005 0.000 0.328 52 C C -0.448 174.539 174.990 -0.004 0.000 1.187 52 C CA -0.929 58.105 59.018 0.026 0.000 1.665 52 C CB -1.374 26.467 27.740 0.168 0.000 2.253 52 C HN 0.812 nan 8.230 nan 0.000 0.497 53 W N 3.917 125.316 121.300 0.165 0.000 2.448 53 W HA 0.672 5.334 4.660 0.004 0.000 0.339 53 W C 0.640 177.244 176.519 0.143 0.000 1.124 53 W CA -0.163 57.241 57.345 0.099 0.000 1.262 53 W CB 1.380 30.872 29.460 0.052 0.000 1.251 53 W HN 0.650 nan 8.180 nan 0.000 0.597 54 T N -0.456 114.301 114.554 0.338 0.000 2.718 54 T HA 0.387 4.740 4.350 0.005 0.000 0.306 54 T C -1.231 173.547 174.700 0.130 0.000 1.485 54 T CA -0.807 61.464 62.100 0.285 0.000 0.997 54 T CB 0.354 69.495 68.868 0.456 0.000 1.504 54 T HN 0.542 nan 8.240 nan 0.000 0.497 55 V N 2.747 122.654 119.914 -0.013 0.000 2.637 55 V HA 0.373 4.495 4.120 0.005 0.000 0.296 55 V C 1.146 177.095 176.094 -0.243 0.000 1.046 55 V CA -0.110 62.074 62.300 -0.194 0.000 1.066 55 V CB 0.271 31.776 31.823 -0.530 0.000 0.968 55 V HN 0.934 nan 8.190 nan 0.000 0.483 56 Y N 4.494 124.675 120.300 -0.199 0.000 2.242 56 Y HA -0.191 4.362 4.550 0.006 0.000 0.291 56 Y C 2.488 178.288 175.900 -0.168 0.000 1.137 56 Y CA 2.278 60.294 58.100 -0.141 0.000 1.181 56 Y CB -0.336 38.087 38.460 -0.061 0.000 0.989 56 Y HN 0.927 nan 8.280 nan 0.000 0.527 57 H N -2.054 116.952 119.070 -0.108 0.000 2.545 57 H HA 0.045 4.603 4.556 0.004 0.000 0.282 57 H C 1.824 176.927 175.328 -0.375 0.000 1.020 57 H CA 0.960 56.887 56.048 -0.202 0.000 1.243 57 H CB -0.318 29.387 29.762 -0.095 0.000 1.377 57 H HN 0.485 nan 8.280 nan 0.000 0.581 58 G N 0.527 108.821 108.800 -0.844 0.000 2.599 58 G HA2 0.102 4.064 3.960 0.005 0.000 0.210 58 G HA3 0.102 4.064 3.960 0.005 0.000 0.210 58 G C 1.835 176.356 174.900 -0.632 0.000 1.177 58 G CA 0.525 44.900 45.100 -1.208 0.000 0.835 58 G HN 0.505 nan 8.290 nan 0.000 0.575 59 A N 0.066 122.671 122.820 -0.360 0.000 2.067 59 A HA 0.454 4.776 4.320 0.005 0.000 0.217 59 A C 2.120 179.637 177.584 -0.112 0.000 1.156 59 A CA 1.557 53.641 52.037 0.078 0.000 0.683 59 A CB -0.871 18.296 19.000 0.278 0.000 0.808 59 A HN 1.612 nan 8.150 nan 0.000 0.455 60 G N -0.314 108.193 108.800 -0.490 0.000 2.651 60 G HA2 -0.399 3.564 3.960 0.005 0.000 0.315 60 G HA3 -0.399 3.564 3.960 0.005 0.000 0.315 60 G C 0.890 175.591 174.900 -0.331 0.000 1.258 60 G CA 1.993 46.657 45.100 -0.727 0.000 1.002 60 G HN 1.496 nan 8.290 nan 0.000 0.551 61 T N -1.455 113.058 114.554 -0.069 0.000 3.248 61 T HA 0.581 4.934 4.350 0.005 0.000 0.271 61 T C 0.787 175.552 174.700 0.108 0.000 1.005 61 T CA 0.252 62.396 62.100 0.074 0.000 0.902 61 T CB 0.098 69.033 68.868 0.111 0.000 1.102 61 T HN 0.680 nan 8.240 nan 0.000 0.548 62 R N 2.022 122.614 120.500 0.153 0.000 2.615 62 R HA 0.463 4.806 4.340 0.005 0.000 0.270 62 R C 0.675 177.186 176.300 0.351 0.000 1.081 62 R CA -0.245 55.978 56.100 0.205 0.000 1.154 62 R CB 0.409 30.822 30.300 0.188 0.000 1.063 62 R HN 0.451 nan 8.270 nan 0.000 0.519 63 T N -0.406 114.281 114.554 0.222 0.000 2.813 63 T HA 0.286 4.639 4.350 0.005 0.000 0.297 63 T C 0.443 175.119 174.700 -0.040 0.000 1.036 63 T CA -0.638 61.577 62.100 0.191 0.000 1.044 63 T CB 0.717 69.618 68.868 0.057 0.000 0.993 63 T HN 0.429 nan 8.240 nan 0.000 0.535 64 I N 0.845 121.177 120.570 -0.396 0.000 2.412 64 I HA 0.555 4.727 4.170 0.005 0.000 0.296 64 I C 0.333 176.230 176.117 -0.366 0.000 0.987 64 I CA -1.177 59.712 61.300 -0.686 0.000 1.180 64 I CB 1.086 38.223 38.000 -1.439 0.000 1.340 64 I HN 0.938 nan 8.210 nan 0.000 0.455 65 A N 5.716 128.366 122.820 -0.284 0.000 2.492 65 A HA 0.459 4.782 4.320 0.005 0.000 0.254 65 A C 0.033 177.507 177.584 -0.183 0.000 1.091 65 A CA 0.354 52.280 52.037 -0.184 0.000 0.768 65 A CB -0.021 18.891 19.000 -0.147 0.000 1.028 65 A HN 0.775 nan 8.150 nan 0.000 0.498 66 S N 2.177 117.797 115.700 -0.134 0.000 2.697 66 S HA 0.722 5.195 4.470 0.005 0.000 0.289 66 S C -2.464 172.089 174.600 -0.078 0.000 1.149 66 S CA -1.242 56.890 58.200 -0.113 0.000 0.850 66 S CB 1.505 64.641 63.200 -0.107 0.000 1.151 66 S HN 0.212 nan 8.310 nan 0.000 0.491 67 P HA -0.033 nan 4.420 nan 0.000 0.218 67 P C 0.146 177.421 177.300 -0.041 0.000 1.146 67 P CA 1.361 64.432 63.100 -0.048 0.000 0.813 67 P CB -0.026 31.649 31.700 -0.041 0.000 0.778 68 K N -0.718 119.657 120.400 -0.043 0.000 2.699 68 K HA 0.413 4.736 4.320 0.005 0.000 0.210 68 K C 0.701 177.280 176.600 -0.036 0.000 1.076 68 K CA -0.021 56.245 56.287 -0.035 0.000 1.109 68 K CB 0.246 32.728 32.500 -0.029 0.000 0.862 68 K HN 0.085 nan 8.250 nan 0.000 0.470 69 G N 2.844 111.618 108.800 -0.044 0.000 2.782 69 G HA2 -0.207 3.756 3.960 0.005 0.000 0.228 69 G HA3 -0.207 3.756 3.960 0.005 0.000 0.228 69 G C -2.783 172.084 174.900 -0.055 0.000 1.372 69 G CA -1.169 43.904 45.100 -0.045 0.000 0.862 69 G HN 0.072 nan 8.290 nan 0.000 0.547 70 P HA 0.355 nan 4.420 nan 0.000 0.265 70 P C -0.249 177.028 177.300 -0.039 0.000 1.187 70 P CA 0.152 63.220 63.100 -0.054 0.000 0.766 70 P CB 1.028 32.712 31.700 -0.027 0.000 0.820 71 V N 4.523 124.409 119.914 -0.047 0.000 2.531 71 V HA 0.253 4.375 4.120 0.005 0.000 0.301 71 V C 0.653 176.824 176.094 0.128 0.000 1.034 71 V CA -0.909 61.395 62.300 0.006 0.000 0.865 71 V CB 1.729 33.534 31.823 -0.030 0.000 0.995 71 V HN 0.381 nan 8.190 nan 0.000 0.424 72 I N 3.009 123.654 120.570 0.124 0.000 2.779 72 I HA 0.203 4.376 4.170 0.005 0.000 0.285 72 I C 0.742 176.982 176.117 0.204 0.000 1.134 72 I CA -0.243 61.147 61.300 0.148 0.000 1.398 72 I CB 0.361 38.391 38.000 0.050 0.000 1.404 72 I HN 0.692 nan 8.210 nan 0.000 0.587 73 Q N 3.732 123.595 119.800 0.105 0.000 2.361 73 Q HA 0.114 4.457 4.340 0.005 0.000 0.276 73 Q C 0.740 176.618 176.000 -0.202 0.000 1.022 73 Q CA 0.096 55.786 55.803 -0.189 0.000 0.898 73 Q CB 1.079 29.614 28.738 -0.339 0.000 1.246 73 Q HN 0.559 nan 8.270 nan 0.000 0.410 74 M N 0.974 120.372 119.600 -0.337 0.000 2.236 74 M HA -0.010 4.473 4.480 0.005 0.000 0.266 74 M C -0.405 175.443 176.300 -0.755 0.000 1.070 74 M CA 1.313 56.256 55.300 -0.596 0.000 1.137 74 M CB 0.378 32.442 32.600 -0.894 0.000 1.378 74 M HN 0.512 nan 8.290 nan 0.000 0.426 75 Y N -0.893 119.289 120.300 -0.196 0.000 2.492 75 Y HA 0.458 5.010 4.550 0.004 0.000 0.346 75 Y C -0.521 175.314 175.900 -0.109 0.000 0.997 75 Y CA -1.301 56.734 58.100 -0.108 0.000 1.025 75 Y CB 1.804 40.236 38.460 -0.047 0.000 1.263 75 Y HN -0.229 nan 8.280 nan 0.000 0.454 76 T N 2.180 116.804 114.554 0.116 0.000 3.071 76 T HA 0.315 4.668 4.350 0.005 0.000 0.311 76 T C -1.515 173.196 174.700 0.019 0.000 1.042 76 T CA -0.983 61.145 62.100 0.046 0.000 1.028 76 T CB 1.190 70.068 68.868 0.017 0.000 1.068 76 T HN 0.523 nan 8.240 nan 0.000 0.451 77 N N 2.823 121.504 118.700 -0.031 0.000 2.685 77 N HA 0.189 4.932 4.740 0.005 0.000 0.252 77 N C 0.751 176.140 175.510 -0.202 0.000 1.261 77 N CA -0.473 52.529 53.050 -0.080 0.000 0.768 77 N CB 0.793 39.272 38.487 -0.015 0.000 1.304 77 N HN 0.287 nan 8.380 nan 0.000 0.536 78 V N 1.465 121.158 119.914 -0.370 0.000 2.380 78 V HA -0.199 3.924 4.120 0.005 0.000 0.251 78 V C 1.663 177.573 176.094 -0.306 0.000 1.063 78 V CA 1.812 63.741 62.300 -0.617 0.000 1.055 78 V CB -0.191 31.274 31.823 -0.595 0.000 0.657 78 V HN 0.611 nan 8.190 nan 0.000 0.455 79 D N -0.773 119.516 120.400 -0.184 0.000 2.162 79 D HA -0.130 4.513 4.640 0.005 0.000 0.203 79 D C 2.231 178.481 176.300 -0.083 0.000 0.967 79 D CA 0.880 54.813 54.000 -0.113 0.000 0.840 79 D CB 0.070 40.816 40.800 -0.089 0.000 0.972 79 D HN 0.360 nan 8.370 nan 0.000 0.482 80 Q N 0.615 120.367 119.800 -0.079 0.000 2.364 80 Q HA -0.085 4.258 4.340 0.005 0.000 0.207 80 Q C -0.106 175.877 176.000 -0.029 0.000 0.970 80 Q CA 0.570 56.338 55.803 -0.058 0.000 0.888 80 Q CB -0.172 28.531 28.738 -0.058 0.000 0.951 80 Q HN 0.179 nan 8.270 nan 0.000 0.469 81 D N -1.897 118.487 120.400 -0.027 0.000 2.775 81 D HA -0.180 4.462 4.640 0.005 0.000 0.235 81 D C -1.477 174.880 176.300 0.096 0.000 1.120 81 D CA 0.276 54.315 54.000 0.065 0.000 0.708 81 D CB -1.101 39.767 40.800 0.112 0.000 1.084 81 D HN 0.159 nan 8.370 nan 0.000 0.434 82 L N -0.133 121.135 121.223 0.074 0.000 2.370 82 L HA 0.868 5.211 4.340 0.005 0.000 0.266 82 L C -1.179 175.782 176.870 0.152 0.000 1.002 82 L CA -0.801 54.105 54.840 0.110 0.000 0.818 82 L CB 2.327 44.427 42.059 0.069 0.000 1.325 82 L HN -0.079 nan 8.230 nan 0.000 0.418 83 V N 2.362 122.372 119.914 0.161 0.000 3.012 83 V HA 0.920 5.043 4.120 0.005 0.000 0.307 83 V C -0.302 175.682 176.094 -0.182 0.000 1.166 83 V CA -0.157 62.128 62.300 -0.026 0.000 0.974 83 V CB 2.224 33.944 31.823 -0.172 0.000 1.040 83 V HN 0.947 nan 8.190 nan 0.000 0.428 84 G N 2.362 110.882 108.800 -0.467 0.000 2.682 84 G HA2 0.697 4.660 3.960 0.005 0.000 0.300 84 G HA3 0.697 4.660 3.960 0.005 0.000 0.300 84 G C -1.722 172.765 174.900 -0.688 0.000 1.391 84 G CA -0.394 44.290 45.100 -0.693 0.000 0.990 84 G HN 0.488 nan 8.290 nan 0.000 0.501 85 W N 0.456 121.608 121.300 -0.247 0.000 2.820 85 W HA 0.431 5.094 4.660 0.005 0.000 0.350 85 W C -2.451 173.948 176.519 -0.200 0.000 1.116 85 W CA -2.178 55.058 57.345 -0.182 0.000 1.146 85 W CB 1.939 31.332 29.460 -0.111 0.000 1.433 85 W HN 0.273 nan 8.180 nan 0.000 0.561 86 P HA 0.095 nan 4.420 nan 0.000 0.271 86 P C -0.113 177.210 177.300 0.038 0.000 1.226 86 P CA 0.210 63.324 63.100 0.023 0.000 0.765 86 P CB 0.232 31.938 31.700 0.009 0.000 0.835 87 A N 6.358 129.189 122.820 0.018 0.000 2.591 87 A HA 0.078 4.401 4.320 0.005 0.000 0.244 87 A C -1.773 175.814 177.584 0.005 0.000 1.031 87 A CA -0.418 51.633 52.037 0.022 0.000 0.767 87 A CB -1.449 17.567 19.000 0.028 0.000 0.942 87 A HN 0.422 nan 8.150 nan 0.000 0.514 88 P HA 0.125 nan 4.420 nan 0.000 0.265 88 P C -0.123 177.164 177.300 -0.022 0.000 1.193 88 P CA -0.014 63.065 63.100 -0.035 0.000 0.765 88 P CB 0.381 32.047 31.700 -0.056 0.000 0.823 89 Q N 2.309 122.094 119.800 -0.024 0.000 2.436 89 Q HA 0.180 4.523 4.340 0.005 0.000 0.326 89 Q C 1.437 177.427 176.000 -0.017 0.000 1.079 89 Q CA 2.271 58.064 55.803 -0.017 0.000 1.049 89 Q CB -0.923 27.803 28.738 -0.020 0.000 1.047 89 Q HN 0.793 nan 8.270 nan 0.000 0.386 90 G N 1.932 110.726 108.800 -0.010 0.000 2.213 90 G HA2 -0.260 3.702 3.960 0.005 0.000 0.226 90 G HA3 -0.260 3.702 3.960 0.005 0.000 0.226 90 G C 0.188 175.083 174.900 -0.009 0.000 0.992 90 G CA 0.227 45.322 45.100 -0.009 0.000 0.632 90 G HN 1.042 nan 8.290 nan 0.000 0.511 91 S N -0.318 115.376 115.700 -0.009 0.000 2.608 91 S HA 0.734 5.207 4.470 0.005 0.000 0.261 91 S C 0.188 174.788 174.600 0.000 0.000 1.314 91 S CA -0.049 58.147 58.200 -0.006 0.000 0.992 91 S CB 1.672 64.871 63.200 -0.002 0.000 0.935 91 S HN 0.570 nan 8.310 nan 0.000 0.564 92 R N 0.211 120.711 120.500 0.000 0.000 2.534 92 R HA 0.519 4.862 4.340 0.005 0.000 0.301 92 R C -0.802 175.504 176.300 0.011 0.000 0.961 92 R CA -0.336 55.765 56.100 0.002 0.000 0.871 92 R CB 2.071 32.365 30.300 -0.009 0.000 1.170 92 R HN 0.694 nan 8.270 nan 0.000 0.446 93 S N 2.748 118.458 115.700 0.018 0.000 2.586 93 S HA 0.374 4.847 4.470 0.005 0.000 0.274 93 S C 0.101 174.702 174.600 0.002 0.000 1.281 93 S CA -0.675 57.545 58.200 0.034 0.000 1.035 93 S CB 0.751 63.984 63.200 0.055 0.000 0.962 93 S HN 0.329 nan 8.310 nan 0.000 0.512 94 L N 2.321 123.548 121.223 0.007 0.000 2.439 94 L HA 0.358 4.701 4.340 0.005 0.000 0.261 94 L C 0.740 177.580 176.870 -0.051 0.000 1.153 94 L CA -0.485 54.328 54.840 -0.045 0.000 0.808 94 L CB 0.686 42.731 42.059 -0.022 0.000 1.126 94 L HN 0.656 nan 8.230 nan 0.000 0.460 95 T N -0.322 114.144 114.554 -0.146 0.000 2.867 95 T HA 0.453 4.806 4.350 0.005 0.000 0.282 95 T C -2.588 172.104 174.700 -0.013 0.000 1.000 95 T CA -2.293 59.753 62.100 -0.090 0.000 1.042 95 T CB 1.374 70.173 68.868 -0.114 0.000 0.973 95 T HN 0.224 nan 8.240 nan 0.000 0.465 96 P HA 0.127 nan 4.420 nan 0.000 0.265 96 P C 0.251 177.644 177.300 0.154 0.000 1.193 96 P CA -0.666 62.474 63.100 0.067 0.000 0.765 96 P CB 0.180 31.900 31.700 0.032 0.000 0.823 97 C N 3.675 123.053 119.300 0.131 0.000 2.642 97 C HA 0.198 4.661 4.460 0.005 0.000 0.420 97 C C 1.576 176.588 174.990 0.037 0.000 1.349 97 C CA 1.124 60.199 59.018 0.094 0.000 1.821 97 C CB -1.193 26.578 27.740 0.053 0.000 2.637 97 C HN 0.796 nan 8.230 nan 0.000 0.605 98 T N 0.500 115.047 114.554 -0.011 0.000 3.087 98 T HA 0.021 4.373 4.350 0.005 0.000 0.283 98 T C 1.205 175.884 174.700 -0.034 0.000 0.956 98 T CA 0.542 62.634 62.100 -0.013 0.000 0.894 98 T CB -0.955 67.914 68.868 0.002 0.000 1.160 98 T HN 0.977 nan 8.240 nan 0.000 0.532 99 C N 1.612 120.875 119.300 -0.061 0.000 2.456 99 C HA 0.544 5.007 4.460 0.005 0.000 0.279 99 C C 2.464 177.438 174.990 -0.026 0.000 1.427 99 C CA -0.068 58.920 59.018 -0.051 0.000 1.778 99 C CB -1.688 26.010 27.740 -0.070 0.000 1.842 99 C HN 0.914 nan 8.230 nan 0.000 0.531 100 G N 1.397 110.187 108.800 -0.017 0.000 2.233 100 G HA2 -0.277 3.686 3.960 0.005 0.000 0.270 100 G HA3 -0.277 3.686 3.960 0.005 0.000 0.270 100 G C 0.304 175.202 174.900 -0.004 0.000 1.011 100 G CA 0.822 45.919 45.100 -0.005 0.000 0.762 100 G HN 1.133 nan 8.290 nan 0.000 0.511 101 S N -1.147 114.548 115.700 -0.009 0.000 2.572 101 S HA 0.441 4.914 4.470 0.005 0.000 0.267 101 S C 1.535 176.127 174.600 -0.013 0.000 1.361 101 S CA 0.888 59.083 58.200 -0.008 0.000 1.009 101 S CB 0.779 63.978 63.200 -0.003 0.000 0.888 101 S HN 0.630 nan 8.310 nan 0.000 0.553 102 S N 1.030 116.717 115.700 -0.020 0.000 2.559 102 S HA 0.219 4.692 4.470 0.005 0.000 0.226 102 S C -0.864 173.691 174.600 -0.074 0.000 1.000 102 S CA -0.458 57.724 58.200 -0.030 0.000 0.948 102 S CB 0.113 63.305 63.200 -0.014 0.000 0.870 102 S HN 0.689 nan 8.310 nan 0.000 0.497 103 D N 2.561 122.906 120.400 -0.093 0.000 2.396 103 D HA 0.368 5.011 4.640 0.005 0.000 0.225 103 D C -0.303 175.788 176.300 -0.348 0.000 1.121 103 D CA 0.015 53.894 54.000 -0.202 0.000 0.853 103 D CB 0.932 41.662 40.800 -0.117 0.000 1.043 103 D HN 0.242 nan 8.370 nan 0.000 0.500 104 L N 1.549 122.484 121.223 -0.480 0.000 2.332 104 L HA 0.533 4.876 4.340 0.005 0.000 0.269 104 L C -0.765 175.614 176.870 -0.819 0.000 1.016 104 L CA -1.078 53.489 54.840 -0.455 0.000 0.809 104 L CB 0.957 42.828 42.059 -0.312 0.000 1.280 104 L HN 0.218 nan 8.230 nan 0.000 0.447 105 Y N 1.199 121.447 120.300 -0.087 0.000 2.361 105 Y HA 0.432 4.984 4.550 0.004 0.000 0.328 105 Y C -0.631 175.211 175.900 -0.097 0.000 1.044 105 Y CA -0.668 57.389 58.100 -0.072 0.000 1.085 105 Y CB 1.929 40.364 38.460 -0.042 0.000 1.194 105 Y HN 0.261 nan 8.280 nan 0.000 0.438 106 L N 4.499 125.723 121.223 0.001 0.000 2.289 106 L HA 0.755 5.098 4.340 0.005 0.000 0.285 106 L C -1.055 175.787 176.870 -0.047 0.000 1.049 106 L CA -0.588 54.200 54.840 -0.086 0.000 0.804 106 L CB 1.011 42.944 42.059 -0.210 0.000 1.195 106 L HN 0.410 nan 8.230 nan 0.000 0.428 107 V N 4.472 124.358 119.914 -0.046 0.000 2.481 107 V HA 0.495 4.618 4.120 0.005 0.000 0.286 107 V C 0.526 176.577 176.094 -0.070 0.000 1.042 107 V CA -0.404 61.877 62.300 -0.033 0.000 0.928 107 V CB 1.375 33.188 31.823 -0.016 0.000 0.986 107 V HN 0.907 nan 8.190 nan 0.000 0.462 108 T N 3.877 118.383 114.554 -0.080 0.000 2.925 108 T HA 0.290 4.642 4.350 0.005 0.000 0.285 108 T C 1.247 175.835 174.700 -0.187 0.000 1.021 108 T CA -0.584 61.413 62.100 -0.172 0.000 1.042 108 T CB 1.316 70.086 68.868 -0.164 0.000 1.037 108 T HN 0.842 nan 8.240 nan 0.000 0.481 109 R N 1.505 121.815 120.500 -0.316 0.000 2.200 109 R HA -0.102 4.241 4.340 0.005 0.000 0.234 109 R C 0.782 176.924 176.300 -0.263 0.000 1.127 109 R CA 1.564 57.491 56.100 -0.288 0.000 0.989 109 R CB -0.386 29.730 30.300 -0.306 0.000 0.869 109 R HN 0.604 nan 8.270 nan 0.000 0.459 110 H N 0.511 119.573 119.070 -0.013 0.000 2.533 110 H HA 0.326 4.884 4.556 0.004 0.000 0.271 110 H C 0.824 176.184 175.328 0.054 0.000 1.000 110 H CA 0.350 56.422 56.048 0.039 0.000 1.149 110 H CB 0.439 30.255 29.762 0.091 0.000 1.375 110 H HN 0.436 nan 8.280 nan 0.000 0.582 111 A N 1.121 123.987 122.820 0.077 0.000 2.930 111 A HA -0.181 4.142 4.320 0.005 0.000 0.273 111 A C -0.571 177.070 177.584 0.094 0.000 1.435 111 A CA 0.681 52.756 52.037 0.065 0.000 0.780 111 A CB -1.857 17.192 19.000 0.081 0.000 1.034 111 A HN 0.361 nan 8.150 nan 0.000 0.562 112 D N -0.743 119.724 120.400 0.111 0.000 2.217 112 D HA 0.562 5.205 4.640 0.005 0.000 0.248 112 D C -0.010 176.342 176.300 0.086 0.000 1.008 112 D CA -0.134 53.946 54.000 0.133 0.000 0.914 112 D CB 1.844 42.792 40.800 0.247 0.000 1.182 112 D HN 0.297 nan 8.370 nan 0.000 0.451 113 V N 2.865 122.829 119.914 0.084 0.000 2.313 113 V HA 0.324 4.447 4.120 0.005 0.000 0.278 113 V C 0.256 176.422 176.094 0.120 0.000 1.017 113 V CA -0.777 61.570 62.300 0.078 0.000 0.823 113 V CB 0.664 32.508 31.823 0.035 0.000 1.010 113 V HN 0.381 nan 8.190 nan 0.000 0.443 114 I N 3.596 124.237 120.570 0.119 0.000 2.378 114 I HA 0.712 4.885 4.170 0.005 0.000 0.291 114 I C -2.563 173.615 176.117 0.102 0.000 0.992 114 I CA -2.601 58.769 61.300 0.117 0.000 1.154 114 I CB 2.501 40.565 38.000 0.107 0.000 1.315 114 I HN 0.316 nan 8.210 nan 0.000 0.448 115 P HA 0.206 nan 4.420 nan 0.000 0.276 115 P C -0.735 176.475 177.300 -0.152 0.000 1.230 115 P CA -0.132 62.935 63.100 -0.054 0.000 0.776 115 P CB 1.739 33.467 31.700 0.045 0.000 0.888 116 V N 4.125 123.867 119.914 -0.286 0.000 2.656 116 V HA 0.422 4.545 4.120 0.005 0.000 0.307 116 V C 0.356 176.326 176.094 -0.206 0.000 1.051 116 V CA -0.853 61.332 62.300 -0.192 0.000 0.893 116 V CB 2.109 33.829 31.823 -0.172 0.000 0.999 116 V HN 0.458 nan 8.190 nan 0.000 0.426 117 R N 3.283 123.716 120.500 -0.112 0.000 2.265 117 R HA 0.448 4.791 4.340 0.005 0.000 0.319 117 R C 0.027 176.310 176.300 -0.029 0.000 1.006 117 R CA -0.412 55.639 56.100 -0.081 0.000 0.880 117 R CB 0.682 30.954 30.300 -0.048 0.000 1.077 117 R HN 0.745 nan 8.270 nan 0.000 0.454 118 R N 3.236 123.725 120.500 -0.019 0.000 2.489 118 R HA 0.120 4.463 4.340 0.005 0.000 0.287 118 R C -0.350 175.981 176.300 0.052 0.000 1.053 118 R CA 0.266 56.398 56.100 0.053 0.000 1.036 118 R CB 0.557 30.891 30.300 0.056 0.000 0.966 118 R HN 0.657 nan 8.270 nan 0.000 0.432 119 R N 3.226 123.772 120.500 0.076 0.000 2.772 119 R HA 0.257 4.600 4.340 0.005 0.000 0.358 119 R C -0.580 175.738 176.300 0.029 0.000 1.143 119 R CA 0.061 56.186 56.100 0.041 0.000 1.153 119 R CB 1.506 31.826 30.300 0.033 0.000 1.329 119 R HN 0.978 nan 8.270 nan 0.000 0.615 120 G N 0.131 108.951 108.800 0.034 0.000 2.357 120 G HA2 -0.160 3.803 3.960 0.005 0.000 0.643 120 G HA3 -0.160 3.803 3.960 0.005 0.000 0.643 120 G C 0.030 174.920 174.900 -0.017 0.000 1.358 120 G CA -0.769 44.330 45.100 -0.001 0.000 0.986 120 G HN 0.106 nan 8.290 nan 0.000 0.620 121 D N -0.270 120.094 120.400 -0.059 0.000 2.268 121 D HA -0.240 4.403 4.640 0.005 0.000 0.189 121 D C 2.076 178.205 176.300 -0.286 0.000 1.010 121 D CA 2.746 56.684 54.000 -0.103 0.000 0.862 121 D CB -0.033 40.697 40.800 -0.117 0.000 0.943 121 D HN 1.049 nan 8.370 nan 0.000 0.451 122 S N -1.015 114.384 115.700 -0.501 0.000 2.901 122 S HA 0.440 4.913 4.470 0.005 0.000 0.248 122 S C -0.178 173.868 174.600 -0.923 0.000 1.021 122 S CA -0.781 56.745 58.200 -1.123 0.000 1.090 122 S CB 1.053 63.878 63.200 -0.626 0.000 1.039 122 S HN 0.116 nan 8.310 nan 0.000 0.514 123 R N 0.008 120.243 120.500 -0.443 0.000 2.535 123 R HA 0.695 5.038 4.340 0.005 0.000 0.274 123 R C -0.699 175.735 176.300 0.224 0.000 1.090 123 R CA 0.175 56.262 56.100 -0.021 0.000 0.930 123 R CB 1.398 31.671 30.300 -0.045 0.000 1.223 123 R HN 0.409 nan 8.270 nan 0.000 0.441 124 G N 0.855 109.820 108.800 0.275 0.000 2.704 124 G HA2 0.477 4.440 3.960 0.005 0.000 0.293 124 G HA3 0.477 4.440 3.960 0.005 0.000 0.293 124 G C -1.525 173.439 174.900 0.107 0.000 1.421 124 G CA -0.508 44.703 45.100 0.184 0.000 0.870 124 G HN 0.694 nan 8.290 nan 0.000 0.492 125 S N 0.043 115.773 115.700 0.050 0.000 2.501 125 S HA 0.727 5.200 4.470 0.005 0.000 0.301 125 S C -0.173 174.430 174.600 0.004 0.000 1.096 125 S CA -0.753 57.466 58.200 0.032 0.000 1.063 125 S CB 1.515 64.729 63.200 0.024 0.000 1.042 125 S HN 0.577 nan 8.310 nan 0.000 0.494 126 L N 2.981 124.210 121.223 0.010 0.000 2.380 126 L HA 0.244 4.586 4.340 0.005 0.000 0.273 126 L C 1.353 178.222 176.870 -0.002 0.000 1.138 126 L CA -0.579 54.260 54.840 -0.001 0.000 0.832 126 L CB 0.355 42.425 42.059 0.018 0.000 1.124 126 L HN 0.735 nan 8.230 nan 0.000 0.454 127 L N 1.350 122.567 121.223 -0.010 0.000 2.217 127 L HA -0.005 4.338 4.340 0.005 0.000 0.211 127 L C 0.397 177.269 176.870 0.003 0.000 1.107 127 L CA 0.750 55.587 54.840 -0.005 0.000 0.783 127 L CB -0.312 41.742 42.059 -0.007 0.000 0.919 127 L HN 0.698 nan 8.230 nan 0.000 0.442 128 S N -0.355 115.350 115.700 0.007 0.000 2.733 128 S HA 0.485 4.958 4.470 0.005 0.000 0.294 128 S C -2.514 172.092 174.600 0.011 0.000 1.149 128 S CA -1.342 56.861 58.200 0.005 0.000 1.034 128 S CB 1.592 64.791 63.200 -0.001 0.000 1.015 128 S HN -0.101 nan 8.310 nan 0.000 0.486 129 P HA 0.254 nan 4.420 nan 0.000 0.270 129 P C -0.757 176.559 177.300 0.026 0.000 1.227 129 P CA -0.309 62.808 63.100 0.028 0.000 0.788 129 P CB 0.460 32.176 31.700 0.026 0.000 0.926 130 R N 0.227 120.762 120.500 0.058 0.000 2.774 130 R HA 0.474 4.816 4.340 0.005 0.000 0.272 130 R C -2.668 173.692 176.300 0.099 0.000 1.000 130 R CA -2.325 53.813 56.100 0.064 0.000 0.906 130 R CB 0.702 31.094 30.300 0.153 0.000 1.227 130 R HN 0.342 nan 8.270 nan 0.000 0.468 131 P HA 0.011 nan 4.420 nan 0.000 0.265 131 P C 0.902 178.305 177.300 0.172 0.000 1.193 131 P CA -0.233 62.935 63.100 0.113 0.000 0.765 131 P CB 0.819 32.578 31.700 0.098 0.000 0.823 132 I N 3.183 123.835 120.570 0.137 0.000 2.335 132 I HA -0.233 3.940 4.170 0.005 0.000 0.251 132 I C 1.918 178.133 176.117 0.164 0.000 1.129 132 I CA 2.143 63.530 61.300 0.146 0.000 1.402 132 I CB -0.673 37.391 38.000 0.107 0.000 1.069 132 I HN 0.364 nan 8.210 nan 0.000 0.424 133 S N -0.063 115.732 115.700 0.157 0.000 2.447 133 S HA -0.265 4.208 4.470 0.005 0.000 0.233 133 S C 2.082 176.817 174.600 0.225 0.000 1.006 133 S CA 0.744 59.041 58.200 0.160 0.000 0.957 133 S CB -1.081 62.199 63.200 0.133 0.000 0.773 133 S HN 0.589 nan 8.310 nan 0.000 0.507 134 Y N 2.060 122.437 120.300 0.128 0.000 2.403 134 Y HA 0.167 4.719 4.550 0.004 0.000 0.291 134 Y C 1.599 177.624 175.900 0.207 0.000 1.143 134 Y CA 0.797 59.001 58.100 0.172 0.000 1.257 134 Y CB -0.210 38.320 38.460 0.117 0.000 0.984 134 Y HN 0.282 nan 8.280 nan 0.000 0.550 135 L N -0.471 120.782 121.223 0.049 0.000 2.638 135 L HA 0.132 4.475 4.340 0.005 0.000 0.232 135 L C 0.618 177.561 176.870 0.121 0.000 1.099 135 L CA -0.163 54.679 54.840 0.003 0.000 0.883 135 L CB -0.015 42.145 42.059 0.169 0.000 1.136 135 L HN -0.212 nan 8.230 nan 0.000 0.492 136 K N 1.065 121.536 120.400 0.119 0.000 2.447 136 K HA 0.245 4.568 4.320 0.005 0.000 0.281 136 K C 1.014 177.669 176.600 0.091 0.000 1.031 136 K CA 1.149 57.506 56.287 0.117 0.000 1.019 136 K CB 0.267 32.833 32.500 0.110 0.000 0.918 136 K HN 0.232 nan 8.250 nan 0.000 0.476 137 G N 2.097 110.967 108.800 0.116 0.000 2.175 137 G HA2 -0.246 3.717 3.960 0.005 0.000 0.244 137 G HA3 -0.246 3.717 3.960 0.005 0.000 0.244 137 G C 0.793 175.746 174.900 0.088 0.000 0.982 137 G CA 0.399 45.566 45.100 0.110 0.000 0.641 137 G HN 0.554 nan 8.290 nan 0.000 0.527 138 S N 0.461 116.235 115.700 0.123 0.000 2.535 138 S HA 0.296 4.769 4.470 0.005 0.000 0.214 138 S C 1.365 176.191 174.600 0.378 0.000 0.980 138 S CA 0.634 58.938 58.200 0.173 0.000 0.907 138 S CB 0.164 63.410 63.200 0.077 0.000 0.790 138 S HN 1.205 nan 8.310 nan 0.000 0.510 139 S N 1.186 117.033 115.700 0.243 0.000 2.544 139 S HA 0.445 4.918 4.470 0.005 0.000 0.290 139 S C 1.289 175.974 174.600 0.142 0.000 1.276 139 S CA 0.226 58.451 58.200 0.041 0.000 1.075 139 S CB 0.566 63.701 63.200 -0.109 0.000 0.849 139 S HN 0.615 nan 8.310 nan 0.000 0.494 140 G N 2.124 111.012 108.800 0.148 0.000 2.195 140 G HA2 -0.081 3.882 3.960 0.005 0.000 0.224 140 G HA3 -0.081 3.882 3.960 0.005 0.000 0.224 140 G C 0.401 175.422 174.900 0.202 0.000 0.990 140 G CA -0.290 44.920 45.100 0.183 0.000 0.639 140 G HN 1.282 nan 8.290 nan 0.000 0.514 141 G N 0.704 109.637 108.800 0.221 0.000 2.572 141 G HA2 0.621 4.584 3.960 0.005 0.000 0.261 141 G HA3 0.621 4.584 3.960 0.005 0.000 0.261 141 G C -2.027 172.952 174.900 0.131 0.000 1.197 141 G CA -0.433 44.758 45.100 0.151 0.000 0.870 141 G HN 0.287 nan 8.290 nan 0.000 0.548 142 P HA 0.391 nan 4.420 nan 0.000 0.284 142 P C -0.973 176.312 177.300 -0.025 0.000 1.258 142 P CA -0.595 62.522 63.100 0.028 0.000 0.824 142 P CB 1.785 33.498 31.700 0.022 0.000 1.038 143 L N 2.211 123.382 121.223 -0.087 0.000 2.307 143 L HA 0.450 4.793 4.340 0.005 0.000 0.284 143 L C 0.313 177.128 176.870 -0.090 0.000 1.023 143 L CA -0.357 54.390 54.840 -0.155 0.000 0.810 143 L CB 0.963 42.795 42.059 -0.378 0.000 1.231 143 L HN 0.191 nan 8.230 nan 0.000 0.423 144 L N 1.997 123.211 121.223 -0.014 0.000 2.330 144 L HA 0.620 4.963 4.340 0.005 0.000 0.271 144 L C 0.100 177.028 176.870 0.096 0.000 1.013 144 L CA -0.948 53.926 54.840 0.057 0.000 0.816 144 L CB 1.932 44.048 42.059 0.096 0.000 1.287 144 L HN 0.766 nan 8.230 nan 0.000 0.435 145 C N 0.034 119.393 119.300 0.098 0.000 2.480 145 C HA 0.371 4.833 4.460 0.005 0.000 0.358 145 C C -1.158 173.944 174.990 0.186 0.000 1.309 145 C CA -1.242 57.839 59.018 0.105 0.000 2.465 145 C CB 0.724 28.490 27.740 0.043 0.000 2.379 145 C HN 0.658 nan 8.230 nan 0.000 0.642 146 P HA -0.020 nan 4.420 nan 0.000 0.224 146 P C 1.177 178.510 177.300 0.055 0.000 1.142 146 P CA 2.323 65.524 63.100 0.169 0.000 0.778 146 P CB -0.166 31.622 31.700 0.146 0.000 0.764 147 A N -1.177 121.674 122.820 0.052 0.000 2.147 147 A HA 0.463 4.786 4.320 0.005 0.000 0.211 147 A C 1.627 179.328 177.584 0.195 0.000 1.160 147 A CA 0.795 52.858 52.037 0.043 0.000 0.781 147 A CB -0.833 18.074 19.000 -0.154 0.000 0.842 147 A HN 0.225 nan 8.150 nan 0.000 0.475 148 G N -0.842 108.072 108.800 0.189 0.000 2.140 148 G HA2 -0.179 3.783 3.960 0.005 0.000 0.211 148 G HA3 -0.179 3.783 3.960 0.005 0.000 0.211 148 G C -0.114 174.908 174.900 0.204 0.000 1.013 148 G CA 0.172 45.370 45.100 0.163 0.000 0.705 148 G HN 0.734 nan 8.290 nan 0.000 0.508 149 H N -0.179 118.899 119.070 0.014 0.000 2.502 149 H HA 0.624 5.183 4.556 0.005 0.000 0.338 149 H C 0.634 175.963 175.328 0.001 0.000 1.155 149 H CA -0.343 55.710 56.048 0.009 0.000 1.237 149 H CB 1.818 31.585 29.762 0.009 0.000 1.534 149 H HN 0.461 nan 8.280 nan 0.000 0.523 150 A N 2.009 124.878 122.820 0.082 0.000 2.454 150 A HA 0.231 4.554 4.320 0.005 0.000 0.260 150 A C 0.840 178.436 177.584 0.020 0.000 1.106 150 A CA -0.362 51.691 52.037 0.028 0.000 0.780 150 A CB 0.172 19.173 19.000 0.001 0.000 1.044 150 A HN 0.538 nan 8.150 nan 0.000 0.498 151 V N 2.451 122.353 119.914 -0.020 0.000 3.048 151 V HA 0.424 4.547 4.120 0.005 0.000 0.241 151 V C 1.229 177.307 176.094 -0.027 0.000 1.129 151 V CA 1.149 63.430 62.300 -0.032 0.000 1.128 151 V CB -0.202 31.571 31.823 -0.083 0.000 0.849 151 V HN 1.203 nan 8.190 nan 0.000 0.475 152 G N -0.451 108.297 108.800 -0.087 0.000 2.576 152 G HA2 0.591 4.554 3.960 0.005 0.000 0.290 152 G HA3 0.591 4.554 3.960 0.005 0.000 0.290 152 G C -1.921 172.989 174.900 0.017 0.000 1.442 152 G CA -0.750 44.361 45.100 0.019 0.000 0.792 152 G HN 0.067 nan 8.290 nan 0.000 0.491 153 L N 0.482 121.779 121.223 0.123 0.000 2.325 153 L HA 0.534 4.876 4.340 0.005 0.000 0.278 153 L C -0.376 176.658 176.870 0.273 0.000 1.023 153 L CA -0.936 53.993 54.840 0.149 0.000 0.811 153 L CB 1.886 44.012 42.059 0.111 0.000 1.249 153 L HN 0.506 nan 8.230 nan 0.000 0.431 154 F N 3.103 123.108 119.950 0.092 0.000 2.543 154 F HA 0.182 4.711 4.527 0.004 0.000 0.375 154 F C 1.020 176.902 175.800 0.138 0.000 1.075 154 F CA 0.185 58.258 58.000 0.121 0.000 1.225 154 F CB 0.477 39.515 39.000 0.063 0.000 1.099 154 F HN 0.489 nan 8.300 nan 0.000 0.561 155 R N 3.692 124.085 120.500 -0.177 0.000 2.098 155 R HA 0.590 4.933 4.340 0.005 0.000 0.203 155 R C -0.646 175.411 176.300 -0.404 0.000 1.166 155 R CA 0.716 56.697 56.100 -0.198 0.000 1.090 155 R CB 0.310 30.599 30.300 -0.019 0.000 0.992 155 R HN 0.678 nan 8.270 nan 0.000 0.477 156 A N 0.116 122.703 122.820 -0.388 0.000 2.606 156 A HA 0.726 5.049 4.320 0.005 0.000 0.293 156 A C -1.660 175.919 177.584 -0.009 0.000 1.082 156 A CA -0.462 51.416 52.037 -0.266 0.000 0.685 156 A CB 1.601 20.513 19.000 -0.147 0.000 1.284 156 A HN 0.330 nan 8.150 nan 0.000 0.408 157 A N 0.350 123.214 122.820 0.073 0.000 2.312 157 A HA 0.649 4.971 4.320 0.005 0.000 0.326 157 A C -0.545 177.106 177.584 0.112 0.000 1.172 157 A CA -0.417 51.744 52.037 0.206 0.000 0.821 157 A CB 0.714 19.863 19.000 0.248 0.000 1.166 157 A HN 1.342 nan 8.150 nan 0.000 0.493 158 V N 2.404 122.389 119.914 0.117 0.000 2.334 158 V HA 0.453 4.576 4.120 0.005 0.000 0.267 158 V C 0.218 176.352 176.094 0.068 0.000 1.040 158 V CA -0.143 62.201 62.300 0.073 0.000 0.866 158 V CB -0.353 31.511 31.823 0.069 0.000 1.019 158 V HN 1.241 nan 8.190 nan 0.000 0.468 159 C N 2.931 122.262 119.300 0.052 0.000 3.318 159 C HA 0.995 5.458 4.460 0.005 0.000 0.322 159 C C -0.287 174.724 174.990 0.035 0.000 1.398 159 C CA -0.321 58.727 59.018 0.049 0.000 1.339 159 C CB 1.757 29.535 27.740 0.063 0.000 1.668 159 C HN 0.824 nan 8.230 nan 0.000 0.462 160 T N -0.024 114.550 114.554 0.033 0.000 2.956 160 T HA 0.718 5.070 4.350 0.005 0.000 0.312 160 T C -0.222 174.495 174.700 0.027 0.000 1.151 160 T CA -0.621 61.494 62.100 0.026 0.000 1.024 160 T CB 1.367 70.247 68.868 0.020 0.000 1.140 160 T HN 1.250 nan 8.240 nan 0.000 0.473 161 R N 0.617 121.131 120.500 0.024 0.000 3.863 161 R HA -0.215 4.128 4.340 0.005 0.000 0.313 161 R C 1.169 177.487 176.300 0.030 0.000 1.202 161 R CA 1.167 57.281 56.100 0.024 0.000 0.852 161 R CB -2.566 27.746 30.300 0.020 0.000 1.292 161 R HN 2.240 nan 8.270 nan 0.000 0.519 162 G N -1.593 107.229 108.800 0.037 0.000 2.136 162 G HA2 -0.294 3.669 3.960 0.005 0.000 0.242 162 G HA3 -0.294 3.669 3.960 0.005 0.000 0.242 162 G C -0.040 174.894 174.900 0.057 0.000 0.989 162 G CA 0.061 45.189 45.100 0.048 0.000 0.682 162 G HN 0.307 nan 8.290 nan 0.000 0.522 163 V N 0.688 120.633 119.914 0.052 0.000 2.378 163 V HA 0.785 4.908 4.120 0.005 0.000 0.288 163 V C 0.614 176.747 176.094 0.064 0.000 1.016 163 V CA -0.424 61.910 62.300 0.056 0.000 0.840 163 V CB 1.434 33.282 31.823 0.040 0.000 0.994 163 V HN 1.099 nan 8.190 nan 0.000 0.431 164 A N 4.675 127.545 122.820 0.084 0.000 2.331 164 A HA 0.645 4.968 4.320 0.005 0.000 0.283 164 A C 0.802 178.432 177.584 0.076 0.000 1.142 164 A CA -0.317 51.776 52.037 0.093 0.000 0.812 164 A CB 0.517 19.595 19.000 0.129 0.000 1.074 164 A HN 1.012 nan 8.150 nan 0.000 0.497 165 K N 1.071 121.511 120.400 0.067 0.000 2.502 165 K HA 0.583 4.906 4.320 0.005 0.000 0.211 165 K C 0.203 176.835 176.600 0.054 0.000 1.259 165 K CA 0.649 56.967 56.287 0.051 0.000 0.983 165 K CB 0.706 33.230 32.500 0.039 0.000 1.054 165 K HN 0.786 nan 8.250 nan 0.000 0.572 166 A N 1.187 124.050 122.820 0.073 0.000 2.587 166 A HA 0.623 4.946 4.320 0.005 0.000 0.293 166 A C -1.121 176.545 177.584 0.137 0.000 1.087 166 A CA -0.604 51.485 52.037 0.086 0.000 0.692 166 A CB 1.881 20.925 19.000 0.074 0.000 1.291 166 A HN 0.228 nan 8.150 nan 0.000 0.407 167 V N -0.907 119.113 119.914 0.177 0.000 2.680 167 V HA 0.783 4.905 4.120 0.005 0.000 0.309 167 V C -0.822 175.481 176.094 0.348 0.000 1.052 167 V CA -0.624 61.864 62.300 0.315 0.000 0.908 167 V CB 1.556 33.558 31.823 0.299 0.000 1.001 167 V HN 0.933 nan 8.190 nan 0.000 0.431 168 D N 3.000 123.600 120.400 0.333 0.000 2.192 168 D HA 0.752 5.395 4.640 0.005 0.000 0.246 168 D C -0.777 175.692 176.300 0.281 0.000 1.042 168 D CA -0.347 53.760 54.000 0.177 0.000 0.847 168 D CB 1.655 42.483 40.800 0.047 0.000 1.186 168 D HN 0.734 nan 8.370 nan 0.000 0.461 169 F N 1.215 121.212 119.950 0.078 0.000 2.645 169 F HA 0.544 5.074 4.527 0.004 0.000 0.310 169 F C -1.445 174.366 175.800 0.020 0.000 1.102 169 F CA -1.334 56.713 58.000 0.079 0.000 0.952 169 F CB 0.728 39.806 39.000 0.131 0.000 1.326 169 F HN 0.136 nan 8.300 nan 0.000 0.456 170 I N 3.545 124.246 120.570 0.218 0.000 2.379 170 I HA 0.318 4.491 4.170 0.005 0.000 0.290 170 I C -2.289 173.951 176.117 0.205 0.000 1.063 170 I CA -1.811 59.533 61.300 0.074 0.000 1.351 170 I CB 0.806 38.817 38.000 0.018 0.000 1.410 170 I HN 0.339 nan 8.210 nan 0.000 0.505 171 P HA 0.074 nan 4.420 nan 0.000 0.274 171 P C 1.033 178.344 177.300 0.017 0.000 1.231 171 P CA -0.342 62.865 63.100 0.180 0.000 0.790 171 P CB 1.043 32.784 31.700 0.068 0.000 0.951 172 V N 1.595 121.510 119.914 0.003 0.000 2.439 172 V HA -0.286 3.837 4.120 0.005 0.000 0.253 172 V C 2.026 178.044 176.094 -0.128 0.000 1.074 172 V CA 2.054 64.294 62.300 -0.099 0.000 1.076 172 V CB -1.053 30.735 31.823 -0.058 0.000 0.664 172 V HN 0.572 nan 8.190 nan 0.000 0.461 173 E N 0.292 120.448 120.200 -0.074 0.000 2.058 173 E HA -0.205 4.147 4.350 0.005 0.000 0.194 173 E C 1.989 178.520 176.600 -0.114 0.000 0.997 173 E CA 1.622 57.976 56.400 -0.077 0.000 0.801 173 E CB -0.526 29.144 29.700 -0.050 0.000 0.746 173 E HN 0.610 nan 8.360 nan 0.000 0.450 174 N N -0.183 118.442 118.700 -0.124 0.000 2.205 174 N HA -0.143 4.600 4.740 0.005 0.000 0.186 174 N C 1.396 176.777 175.510 -0.215 0.000 1.015 174 N CA 0.579 53.544 53.050 -0.142 0.000 0.862 174 N CB -0.212 38.199 38.487 -0.127 0.000 0.986 174 N HN 0.052 nan 8.380 nan 0.000 0.429 175 L N 1.058 122.080 121.223 -0.335 0.000 1.970 175 L HA -0.152 4.190 4.340 0.005 0.000 0.212 175 L C 2.130 178.798 176.870 -0.336 0.000 1.071 175 L CA 1.637 56.138 54.840 -0.565 0.000 0.751 175 L CB -0.797 40.766 42.059 -0.826 0.000 0.889 175 L HN 0.089 nan 8.230 nan 0.000 0.432 176 E N -1.031 119.037 120.200 -0.220 0.000 2.086 176 E HA -0.237 4.116 4.350 0.005 0.000 0.200 176 E C 2.064 178.608 176.600 -0.094 0.000 1.012 176 E CA 2.119 58.446 56.400 -0.121 0.000 0.812 176 E CB -0.389 29.263 29.700 -0.079 0.000 0.743 176 E HN 0.459 nan 8.360 nan 0.000 0.453 177 T N -0.173 114.325 114.554 -0.093 0.000 2.699 177 T HA -0.193 4.160 4.350 0.005 0.000 0.268 177 T C 1.864 176.531 174.700 -0.056 0.000 1.036 177 T CA 1.846 63.907 62.100 -0.065 0.000 1.147 177 T CB -0.545 68.283 68.868 -0.067 0.000 0.862 177 T HN 0.236 nan 8.240 nan 0.000 0.446 178 T N 2.155 116.657 114.554 -0.087 0.000 2.942 178 T HA 0.131 4.484 4.350 0.005 0.000 0.265 178 T C 2.037 176.707 174.700 -0.050 0.000 1.062 178 T CA 0.654 62.727 62.100 -0.044 0.000 1.139 178 T CB -0.229 68.620 68.868 -0.032 0.000 0.883 178 T HN 0.346 nan 8.240 nan 0.000 0.468 179 M N 0.753 120.257 119.600 -0.160 0.000 2.213 179 M HA 0.021 4.504 4.480 0.005 0.000 0.263 179 M C 1.161 177.500 176.300 0.066 0.000 1.062 179 M CA 1.331 56.535 55.300 -0.161 0.000 1.105 179 M CB -0.366 32.141 32.600 -0.155 0.000 1.385 179 M HN 0.166 nan 8.290 nan 0.000 0.417 180 R N 0.000 120.518 120.500 0.029 0.000 2.786 180 R HA 0.000 4.343 4.340 0.005 0.000 0.208 180 R CA 0.000 56.125 56.100 0.042 0.000 0.921 180 R CB 0.000 30.311 30.300 0.018 0.000 0.687 180 R HN 0.000 nan 8.270 nan 0.000 0.535