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 3b7m_1_D DATA FIRST_RESID 1 DATA SEQUENCE STVELcGQWD TRTVAGGRYT VSNNVWGAET AQcIEVGLET GNFTITRAEH DATA SEQUENCE DNGNNVAAYP NIQFAIPQPR RVQELSDVRT SWTLTPITTG RWNAAYDIFF DATA SEQUENCE AANPNHVTYS GDAELMIWLN KNGDVMPIGS RVATVELAGA TWEVWYADNG DATA SEQUENCE AMNVISYVRT TPTTSVTELD LKAFIDDAVA RGYIRPEWYL LSVQTGFELF DATA SEQUENCE TGGAGLRSAD FSVTVQ 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.617 174.600 0.029 0.000 1.055 1 S CA 0.000 58.214 58.200 0.024 0.000 1.107 1 S CB 0.000 63.214 63.200 0.024 0.000 0.593 2 T N -0.656 113.913 114.554 0.025 0.000 2.924 2 T HA 0.881 5.232 4.350 0.002 0.000 0.291 2 T C -0.577 174.136 174.700 0.021 0.000 1.045 2 T CA -1.013 61.104 62.100 0.029 0.000 1.015 2 T CB 1.872 70.757 68.868 0.029 0.000 1.103 2 T HN 1.491 nan 8.240 nan 0.000 0.496 3 V N 0.269 120.196 119.914 0.022 0.000 2.925 3 V HA 0.613 4.734 4.120 0.002 0.000 0.311 3 V C -1.214 174.884 176.094 0.007 0.000 1.104 3 V CA -0.857 61.450 62.300 0.011 0.000 0.954 3 V CB 1.973 33.801 31.823 0.009 0.000 1.022 3 V HN 1.122 nan 8.190 nan 0.000 0.427 4 E N 4.758 124.957 120.200 -0.002 0.000 2.156 4 E HA 0.569 4.921 4.350 0.002 0.000 0.279 4 E C -1.430 175.158 176.600 -0.020 0.000 0.965 4 E CA -0.593 55.801 56.400 -0.010 0.000 0.789 4 E CB 1.335 31.027 29.700 -0.013 0.000 1.098 4 E HN 0.667 nan 8.360 nan 0.000 0.397 5 L N 4.611 125.815 121.223 -0.032 0.000 2.305 5 L HA 0.402 4.744 4.340 0.002 0.000 0.284 5 L C -0.023 176.816 176.870 -0.051 0.000 1.013 5 L CA -0.849 53.966 54.840 -0.042 0.000 0.819 5 L CB 1.370 43.394 42.059 -0.057 0.000 1.227 5 L HN 0.742 nan 8.230 nan 0.000 0.417 6 c N 1.109 119.682 118.600 -0.045 0.000 3.559 6 c HA 0.237 4.808 4.570 0.002 0.000 0.314 6 c C 1.426 175.482 174.090 -0.056 0.000 1.419 6 c CA -0.492 55.805 56.329 -0.052 0.000 1.775 6 c CB 0.359 42.843 42.510 -0.044 0.000 2.430 6 c HN 0.954 nan 8.230 nan 0.000 0.686 7 G N 0.518 109.292 108.800 -0.043 0.000 2.406 7 G HA2 0.264 4.225 3.960 0.002 0.000 0.251 7 G HA3 0.264 4.225 3.960 0.002 0.000 0.251 7 G C 0.752 175.604 174.900 -0.080 0.000 1.271 7 G CA 0.075 45.153 45.100 -0.037 0.000 0.859 7 G HN 0.546 nan 8.290 nan 0.000 0.540 8 Q N 1.397 121.115 119.800 -0.136 0.000 2.156 8 Q HA -0.179 4.162 4.340 0.002 0.000 0.211 8 Q C 0.852 176.566 176.000 -0.477 0.000 0.995 8 Q CA 1.859 57.449 55.803 -0.355 0.000 0.877 8 Q CB -0.079 28.387 28.738 -0.453 0.000 0.920 8 Q HN 0.772 nan 8.270 nan 0.000 0.416 9 W N 0.950 122.238 121.300 -0.019 0.000 2.771 9 W HA 0.284 4.945 4.660 0.002 0.000 0.412 9 W C -0.641 175.852 176.519 -0.044 0.000 0.965 9 W CA -1.297 56.032 57.345 -0.027 0.000 2.045 9 W CB 0.715 30.162 29.460 -0.022 0.000 1.176 9 W HN -0.031 nan 8.180 nan 0.000 0.634 10 D N 0.880 121.339 120.400 0.099 0.000 2.399 10 D HA 0.202 4.843 4.640 0.002 0.000 0.241 10 D C 0.376 176.684 176.300 0.013 0.000 1.133 10 D CA 1.022 55.046 54.000 0.041 0.000 0.890 10 D CB 1.479 42.273 40.800 -0.010 0.000 1.201 10 D HN -0.181 nan 8.370 nan 0.000 0.432 11 T N 1.236 115.789 114.554 -0.001 0.000 2.889 11 T HA 0.557 4.908 4.350 0.002 0.000 0.315 11 T C -1.529 173.157 174.700 -0.023 0.000 1.291 11 T CA -0.804 61.281 62.100 -0.025 0.000 1.028 11 T CB 0.977 69.837 68.868 -0.013 0.000 1.235 11 T HN 0.172 nan 8.240 nan 0.000 0.491 12 R N 1.908 122.391 120.500 -0.028 0.000 2.651 12 R HA 0.460 4.802 4.340 0.002 0.000 0.278 12 R C -0.821 175.484 176.300 0.008 0.000 1.010 12 R CA -0.689 55.407 56.100 -0.008 0.000 0.896 12 R CB 1.837 32.134 30.300 -0.004 0.000 1.211 12 R HN 0.773 nan 8.270 nan 0.000 0.456 13 T N 1.943 116.508 114.554 0.017 0.000 2.901 13 T HA 0.373 4.724 4.350 0.002 0.000 0.301 13 T C 0.492 175.225 174.700 0.056 0.000 1.012 13 T CA -0.306 61.815 62.100 0.035 0.000 1.135 13 T CB 0.595 69.475 68.868 0.020 0.000 0.936 13 T HN 0.437 nan 8.240 nan 0.000 0.539 14 V N -0.626 119.344 119.914 0.094 0.000 3.181 14 V HA 0.889 5.010 4.120 0.002 0.000 0.308 14 V C 0.272 176.450 176.094 0.141 0.000 1.214 14 V CA -0.954 61.419 62.300 0.122 0.000 1.053 14 V CB 0.946 32.864 31.823 0.158 0.000 1.069 14 V HN 1.321 nan 8.190 nan 0.000 0.441 15 A N 0.449 123.356 122.820 0.144 0.000 2.745 15 A HA 0.231 4.552 4.320 0.002 0.000 0.296 15 A C 2.017 179.631 177.584 0.051 0.000 1.500 15 A CA 1.597 53.717 52.037 0.138 0.000 0.766 15 A CB -1.804 17.366 19.000 0.282 0.000 1.030 15 A HN 3.264 nan 8.150 nan 0.000 0.489 16 G N -2.515 106.308 108.800 0.038 0.000 2.143 16 G HA2 0.275 4.236 3.960 0.002 0.000 0.248 16 G HA3 0.275 4.236 3.960 0.002 0.000 0.248 16 G C 1.137 176.033 174.900 -0.007 0.000 0.991 16 G CA 0.898 46.005 45.100 0.012 0.000 0.689 16 G HN 2.972 nan 8.290 nan 0.000 0.522 17 G N -1.090 107.708 108.800 -0.004 0.000 2.195 17 G HA2 -0.268 3.693 3.960 0.002 0.000 0.224 17 G HA3 -0.268 3.693 3.960 0.002 0.000 0.224 17 G C 1.027 175.899 174.900 -0.046 0.000 0.990 17 G CA 1.186 46.278 45.100 -0.014 0.000 0.639 17 G HN 1.024 nan 8.290 nan 0.000 0.514 18 R N -0.807 119.617 120.500 -0.127 0.000 2.075 18 R HA 0.166 4.508 4.340 0.002 0.000 0.232 18 R C 0.505 176.640 176.300 -0.275 0.000 1.126 18 R CA 1.356 57.276 56.100 -0.301 0.000 0.963 18 R CB -0.076 29.839 30.300 -0.641 0.000 0.858 18 R HN 0.428 nan 8.270 nan 0.000 0.435 19 Y N -1.609 118.806 120.300 0.192 0.000 2.598 19 Y HA 0.411 4.962 4.550 0.002 0.000 0.340 19 Y C -0.210 175.744 175.900 0.089 0.000 1.038 19 Y CA -1.081 57.138 58.100 0.197 0.000 1.100 19 Y CB 2.030 40.642 38.460 0.252 0.000 1.281 19 Y HN -0.258 nan 8.280 nan 0.000 0.488 20 T N 1.395 116.082 114.554 0.221 0.000 2.876 20 T HA 0.623 4.974 4.350 0.002 0.000 0.289 20 T C -1.207 173.491 174.700 -0.004 0.000 1.014 20 T CA -0.663 61.481 62.100 0.073 0.000 0.986 20 T CB 1.541 70.418 68.868 0.015 0.000 1.021 20 T HN 0.314 nan 8.240 nan 0.000 0.458 21 V N 2.758 122.642 119.914 -0.051 0.000 2.448 21 V HA 0.643 4.764 4.120 0.002 0.000 0.295 21 V C -0.297 175.673 176.094 -0.208 0.000 1.025 21 V CA -0.588 61.607 62.300 -0.175 0.000 0.859 21 V CB 1.843 33.574 31.823 -0.153 0.000 0.988 21 V HN 1.004 nan 8.190 nan 0.000 0.431 22 S N 3.095 118.621 115.700 -0.290 0.000 2.526 22 S HA 0.366 4.837 4.470 0.002 0.000 0.293 22 S C 0.726 175.162 174.600 -0.273 0.000 1.092 22 S CA -0.623 57.453 58.200 -0.206 0.000 0.980 22 S CB 1.814 64.942 63.200 -0.120 0.000 1.048 22 S HN 0.733 nan 8.310 nan 0.000 0.483 23 N N 2.089 120.676 118.700 -0.188 0.000 2.142 23 N HA -0.067 4.674 4.740 0.002 0.000 0.186 23 N C 0.369 175.775 175.510 -0.173 0.000 1.023 23 N CA 0.865 53.800 53.050 -0.192 0.000 0.852 23 N CB -0.493 37.906 38.487 -0.147 0.000 0.998 23 N HN 0.749 nan 8.380 nan 0.000 0.424 24 N N -0.464 118.160 118.700 -0.126 0.000 2.705 24 N HA -0.166 4.575 4.740 0.002 0.000 0.255 24 N C -1.444 173.951 175.510 -0.192 0.000 1.008 24 N CA 0.284 53.293 53.050 -0.069 0.000 0.742 24 N CB -1.206 37.315 38.487 0.056 0.000 0.906 24 N HN -0.023 nan 8.380 nan 0.000 0.541 25 V N 3.028 122.645 119.914 -0.495 0.000 2.223 25 V HA 0.097 4.218 4.120 0.002 0.000 0.249 25 V C 1.676 177.389 176.094 -0.636 0.000 1.233 25 V CA 0.031 62.028 62.300 -0.505 0.000 1.131 25 V CB -0.724 30.864 31.823 -0.392 0.000 1.298 25 V HN 0.592 nan 8.190 nan 0.000 0.498 26 W N 2.397 123.416 121.300 -0.468 0.000 2.812 26 W HA 0.312 4.973 4.660 0.002 0.000 0.263 26 W C 0.905 177.367 176.519 -0.095 0.000 1.284 26 W CA 0.489 57.697 57.345 -0.228 0.000 1.430 26 W CB 0.121 29.630 29.460 0.081 0.000 1.088 26 W HN 0.564 nan 8.180 nan 0.000 0.623 27 G N 0.799 109.141 108.800 -0.763 0.000 3.453 27 G HA2 0.479 4.440 3.960 0.002 0.000 0.263 27 G HA3 0.479 4.440 3.960 0.002 0.000 0.263 27 G C -0.035 174.598 174.900 -0.445 0.000 1.060 27 G CA 0.461 45.105 45.100 -0.760 0.000 0.793 27 G HN 0.352 nan 8.290 nan 0.000 0.532 28 A N -0.538 122.076 122.820 -0.343 0.000 2.564 28 A HA 0.696 5.017 4.320 0.002 0.000 0.291 28 A C -0.302 177.193 177.584 -0.147 0.000 1.102 28 A CA -0.488 51.422 52.037 -0.211 0.000 0.660 28 A CB 0.509 19.381 19.000 -0.215 0.000 1.283 28 A HN -0.003 nan 8.150 nan 0.000 0.430 29 E N 0.224 120.377 120.200 -0.078 0.000 2.501 29 E HA 0.124 4.475 4.350 0.002 0.000 0.201 29 E C -0.003 176.577 176.600 -0.034 0.000 1.016 29 E CA 0.449 56.815 56.400 -0.056 0.000 0.920 29 E CB 0.494 30.176 29.700 -0.030 0.000 1.023 29 E HN 0.775 nan 8.360 nan 0.000 0.474 30 T N -0.531 114.026 114.554 0.006 0.000 2.899 30 T HA 0.484 4.836 4.350 0.002 0.000 0.295 30 T C 0.446 175.141 174.700 -0.008 0.000 1.033 30 T CA -0.821 61.292 62.100 0.023 0.000 1.084 30 T CB 1.709 70.630 68.868 0.089 0.000 0.979 30 T HN 0.035 nan 8.240 nan 0.000 0.532 31 A N 1.813 124.579 122.820 -0.090 0.000 2.477 31 A HA 0.469 4.790 4.320 0.002 0.000 0.246 31 A C 0.250 177.720 177.584 -0.191 0.000 1.078 31 A CA -0.459 51.510 52.037 -0.113 0.000 0.770 31 A CB 0.058 18.997 19.000 -0.103 0.000 1.011 31 A HN 0.917 nan 8.150 nan 0.000 0.494 32 Q N 1.169 120.894 119.800 -0.124 0.000 2.284 32 Q HA 0.516 4.857 4.340 0.002 0.000 0.269 32 Q C -1.925 174.023 176.000 -0.088 0.000 1.026 32 Q CA -0.575 55.154 55.803 -0.122 0.000 0.831 32 Q CB 1.883 30.613 28.738 -0.013 0.000 1.322 32 Q HN 0.812 nan 8.270 nan 0.000 0.419 33 c N 4.307 122.857 118.600 -0.083 0.000 2.507 33 c HA 0.789 5.360 4.570 0.002 0.000 0.319 33 c C -0.236 173.824 174.090 -0.050 0.000 1.208 33 c CA -0.704 55.586 56.329 -0.064 0.000 1.619 33 c CB 0.449 42.926 42.510 -0.055 0.000 2.230 33 c HN 0.816 nan 8.230 nan 0.000 0.492 34 I N -0.257 120.285 120.570 -0.047 0.000 2.740 34 I HA 0.714 4.885 4.170 0.002 0.000 0.303 34 I C -0.612 175.509 176.117 0.007 0.000 1.044 34 I CA -0.457 60.837 61.300 -0.011 0.000 1.064 34 I CB 1.795 39.753 38.000 -0.070 0.000 1.249 34 I HN 0.735 nan 8.210 nan 0.000 0.433 35 E N 4.565 124.801 120.200 0.059 0.000 2.145 35 E HA 0.575 4.926 4.350 0.002 0.000 0.270 35 E C -1.756 174.909 176.600 0.108 0.000 0.906 35 E CA -0.742 55.691 56.400 0.055 0.000 0.761 35 E CB 2.009 31.731 29.700 0.037 0.000 1.116 35 E HN 0.619 nan 8.360 nan 0.000 0.408 36 V N 3.428 123.390 119.914 0.080 0.000 2.417 36 V HA 0.489 4.610 4.120 0.002 0.000 0.291 36 V C 0.622 176.769 176.094 0.088 0.000 1.024 36 V CA -0.733 61.633 62.300 0.110 0.000 0.861 36 V CB 1.660 33.520 31.823 0.061 0.000 0.985 36 V HN 0.802 nan 8.190 nan 0.000 0.436 37 G N 3.369 112.233 108.800 0.106 0.000 2.365 37 G HA2 0.415 4.376 3.960 0.002 0.000 0.293 37 G HA3 0.415 4.376 3.960 0.002 0.000 0.293 37 G C 0.709 175.663 174.900 0.091 0.000 1.128 37 G CA -0.391 44.759 45.100 0.085 0.000 0.971 37 G HN 0.775 nan 8.290 nan 0.000 0.422 38 L N 1.698 122.963 121.223 0.071 0.000 2.191 38 L HA -0.095 4.246 4.340 0.002 0.000 0.212 38 L C 2.612 179.531 176.870 0.082 0.000 1.103 38 L CA 1.255 56.137 54.840 0.070 0.000 0.769 38 L CB -0.086 42.002 42.059 0.049 0.000 0.908 38 L HN 0.576 nan 8.230 nan 0.000 0.438 39 E N -0.819 119.428 120.200 0.079 0.000 2.170 39 E HA -0.109 4.242 4.350 0.002 0.000 0.191 39 E C 2.043 178.709 176.600 0.111 0.000 0.981 39 E CA 1.540 57.989 56.400 0.081 0.000 0.830 39 E CB 0.109 29.846 29.700 0.063 0.000 0.775 39 E HN 0.546 nan 8.360 nan 0.000 0.470 40 T N -3.644 110.983 114.554 0.121 0.000 3.023 40 T HA 0.266 4.617 4.350 0.002 0.000 0.249 40 T C 1.724 176.542 174.700 0.196 0.000 1.050 40 T CA 0.408 62.596 62.100 0.148 0.000 1.088 40 T CB 0.642 69.580 68.868 0.116 0.000 0.946 40 T HN 0.255 nan 8.240 nan 0.000 0.480 41 G N 1.987 110.898 108.800 0.184 0.000 2.179 41 G HA2 -0.258 3.704 3.960 0.002 0.000 0.260 41 G HA3 -0.258 3.704 3.960 0.002 0.000 0.260 41 G C -0.057 174.978 174.900 0.225 0.000 0.977 41 G CA -0.098 45.126 45.100 0.207 0.000 0.641 41 G HN 0.615 nan 8.290 nan 0.000 0.533 42 N N 0.635 119.437 118.700 0.170 0.000 2.407 42 N HA 0.498 5.239 4.740 0.002 0.000 0.250 42 N C 0.005 175.630 175.510 0.192 0.000 1.236 42 N CA 1.036 54.157 53.050 0.118 0.000 0.879 42 N CB 0.191 38.717 38.487 0.066 0.000 1.088 42 N HN 0.720 nan 8.380 nan 0.000 0.450 43 F N -2.166 117.823 119.950 0.064 0.000 2.613 43 F HA 0.646 5.174 4.527 0.002 0.000 0.310 43 F C -0.664 175.159 175.800 0.037 0.000 1.085 43 F CA -0.938 57.086 58.000 0.040 0.000 0.945 43 F CB 1.203 40.216 39.000 0.021 0.000 1.298 43 F HN 0.079 nan 8.300 nan 0.000 0.455 44 T N 3.523 118.203 114.554 0.211 0.000 2.824 44 T HA 0.525 4.877 4.350 0.002 0.000 0.282 44 T C -0.269 174.502 174.700 0.117 0.000 0.993 44 T CA -0.454 61.688 62.100 0.069 0.000 0.967 44 T CB 1.406 70.271 68.868 -0.006 0.000 0.960 44 T HN 0.600 nan 8.240 nan 0.000 0.441 45 I N 3.627 124.219 120.570 0.037 0.000 2.421 45 I HA 0.115 4.287 4.170 0.002 0.000 0.291 45 I C 1.803 177.880 176.117 -0.066 0.000 1.089 45 I CA -0.097 61.197 61.300 -0.010 0.000 1.354 45 I CB 0.772 38.720 38.000 -0.086 0.000 1.413 45 I HN 0.832 nan 8.210 nan 0.000 0.513 46 T N 2.869 117.395 114.554 -0.047 0.000 3.037 46 T HA 0.157 4.508 4.350 0.002 0.000 0.252 46 T C 0.755 175.411 174.700 -0.073 0.000 1.073 46 T CA -0.077 61.989 62.100 -0.057 0.000 1.091 46 T CB 0.320 69.166 68.868 -0.037 0.000 0.935 46 T HN 0.560 nan 8.240 nan 0.000 0.488 47 R N 0.118 120.567 120.500 -0.086 0.000 2.584 47 R HA 0.641 4.982 4.340 0.002 0.000 0.276 47 R C -2.293 173.911 176.300 -0.159 0.000 1.046 47 R CA -0.483 55.551 56.100 -0.111 0.000 0.906 47 R CB 1.908 32.150 30.300 -0.098 0.000 1.215 47 R HN 0.236 nan 8.270 nan 0.000 0.449 48 A N 3.731 126.421 122.820 -0.216 0.000 2.579 48 A HA 0.265 4.587 4.320 0.002 0.000 0.288 48 A C -0.931 176.408 177.584 -0.409 0.000 1.079 48 A CA -0.621 51.182 52.037 -0.390 0.000 0.889 48 A CB 1.230 20.081 19.000 -0.249 0.000 1.439 48 A HN 0.910 nan 8.150 nan 0.000 0.399 49 E N 1.856 121.748 120.200 -0.513 0.000 2.496 49 E HA 0.095 4.446 4.350 0.002 0.000 0.202 49 E C -0.492 175.979 176.600 -0.215 0.000 1.021 49 E CA -0.449 55.784 56.400 -0.278 0.000 1.015 49 E CB 0.150 29.743 29.700 -0.178 0.000 1.102 49 E HN 0.748 nan 8.360 nan 0.000 0.452 50 H N 0.950 119.994 119.070 -0.043 0.000 2.848 50 H HA 0.086 4.643 4.556 0.002 0.000 0.341 50 H C -0.210 175.110 175.328 -0.013 0.000 1.060 50 H CA 0.300 56.321 56.048 -0.046 0.000 1.444 50 H CB 0.717 30.442 29.762 -0.062 0.000 1.446 50 H HN 0.047 nan 8.280 nan 0.000 0.583 51 D N 2.492 122.958 120.400 0.109 0.000 2.772 51 D HA 0.122 4.763 4.640 0.002 0.000 0.326 51 D C -0.318 176.014 176.300 0.054 0.000 1.207 51 D CA -0.379 53.664 54.000 0.071 0.000 0.777 51 D CB -0.148 40.675 40.800 0.037 0.000 1.169 51 D HN 0.474 nan 8.370 nan 0.000 0.506 52 N N -0.568 118.172 118.700 0.066 0.000 2.476 52 N HA 0.490 5.231 4.740 0.002 0.000 0.275 52 N C 0.882 176.444 175.510 0.088 0.000 1.190 52 N CA -0.499 52.576 53.050 0.041 0.000 0.977 52 N CB 1.581 40.055 38.487 -0.021 0.000 1.200 52 N HN 0.286 nan 8.380 nan 0.000 0.515 53 G N 0.506 109.349 108.800 0.072 0.000 2.908 53 G HA2 -0.100 3.861 3.960 0.002 0.000 0.188 53 G HA3 -0.100 3.861 3.960 0.002 0.000 0.188 53 G C 0.713 175.685 174.900 0.119 0.000 1.903 53 G CA 0.430 45.574 45.100 0.073 0.000 0.883 53 G HN 0.474 nan 8.290 nan 0.000 0.515 54 N N 0.544 119.306 118.700 0.102 0.000 2.353 54 N HA 0.077 4.818 4.740 0.002 0.000 0.185 54 N C 0.114 175.779 175.510 0.260 0.000 1.098 54 N CA -0.036 53.085 53.050 0.118 0.000 0.872 54 N CB -0.029 38.493 38.487 0.059 0.000 0.970 54 N HN 0.646 nan 8.380 nan 0.000 0.467 55 N N -1.351 117.479 118.700 0.217 0.000 2.417 55 N HA 0.350 5.091 4.740 0.002 0.000 0.300 55 N C -0.703 174.741 175.510 -0.111 0.000 1.102 55 N CA -0.872 52.252 53.050 0.123 0.000 0.886 55 N CB 1.689 40.178 38.487 0.004 0.000 1.203 55 N HN -0.338 nan 8.380 nan 0.000 0.496 56 V N 1.351 121.008 119.914 -0.428 0.000 2.599 56 V HA 0.075 4.196 4.120 0.002 0.000 0.300 56 V C 1.361 176.876 176.094 -0.965 0.000 1.034 56 V CA 0.341 62.053 62.300 -0.979 0.000 1.115 56 V CB 0.254 31.686 31.823 -0.650 0.000 0.934 56 V HN 1.029 nan 8.190 nan 0.000 0.485 57 A N 4.140 126.440 122.820 -0.867 0.000 1.903 57 A HA 0.634 4.956 4.320 0.002 0.000 0.213 57 A C 1.028 178.024 177.584 -0.980 0.000 1.185 57 A CA 1.107 52.641 52.037 -0.839 0.000 0.628 57 A CB 0.047 18.598 19.000 -0.749 0.000 0.830 57 A HN 1.327 nan 8.150 nan 0.000 0.446 58 A N -2.698 119.631 122.820 -0.818 0.000 2.612 58 A HA 0.565 4.886 4.320 0.002 0.000 0.293 58 A C -1.590 175.935 177.584 -0.098 0.000 1.075 58 A CA -0.296 51.438 52.037 -0.505 0.000 0.680 58 A CB 0.560 19.273 19.000 -0.478 0.000 1.279 58 A HN 0.877 nan 8.150 nan 0.000 0.411 59 Y N 1.844 122.119 120.300 -0.041 0.000 2.513 59 Y HA 0.428 4.980 4.550 0.002 0.000 0.341 59 Y C -2.789 173.108 175.900 -0.005 0.000 1.075 59 Y CA -2.746 55.376 58.100 0.037 0.000 1.190 59 Y CB 1.344 39.895 38.460 0.150 0.000 1.111 59 Y HN 0.449 nan 8.280 nan 0.000 0.644 60 P HA 0.132 nan 4.420 nan 0.000 0.267 60 P C -1.025 175.957 177.300 -0.530 0.000 1.205 60 P CA 0.487 63.397 63.100 -0.317 0.000 0.765 60 P CB 0.990 32.598 31.700 -0.153 0.000 0.828 61 N N 2.031 120.319 118.700 -0.686 0.000 2.591 61 N HA 0.540 5.282 4.740 0.002 0.000 0.263 61 N C -1.629 173.570 175.510 -0.518 0.000 1.308 61 N CA -1.054 51.586 53.050 -0.683 0.000 0.837 61 N CB 1.278 39.176 38.487 -0.980 0.000 1.548 61 N HN 0.282 nan 8.380 nan 0.000 0.493 62 I N 0.243 120.527 120.570 -0.477 0.000 2.377 62 I HA 0.361 4.532 4.170 0.002 0.000 0.293 62 I C -0.918 174.871 176.117 -0.546 0.000 0.987 62 I CA -0.507 60.510 61.300 -0.472 0.000 1.185 62 I CB 1.290 38.958 38.000 -0.554 0.000 1.341 62 I HN 0.742 nan 8.210 nan 0.000 0.455 63 Q N 6.726 126.402 119.800 -0.206 0.000 2.353 63 Q HA 0.357 4.698 4.340 0.002 0.000 0.268 63 Q C -2.035 174.157 176.000 0.320 0.000 1.045 63 Q CA -0.746 55.046 55.803 -0.020 0.000 0.811 63 Q CB 2.070 30.779 28.738 -0.048 0.000 1.305 63 Q HN 0.662 nan 8.270 nan 0.000 0.447 64 F N 3.172 123.275 119.950 0.255 0.000 2.347 64 F HA 0.673 5.201 4.527 0.002 0.000 0.366 64 F C -0.916 174.979 175.800 0.158 0.000 1.107 64 F CA -0.753 57.451 58.000 0.340 0.000 1.058 64 F CB 1.006 40.291 39.000 0.475 0.000 1.236 64 F HN 0.679 nan 8.300 nan 0.000 0.456 65 A N 7.130 129.735 122.820 -0.359 0.000 2.320 65 A HA 0.517 4.839 4.320 0.002 0.000 0.287 65 A C -0.201 176.957 177.584 -0.709 0.000 1.181 65 A CA -0.687 51.117 52.037 -0.388 0.000 0.831 65 A CB -0.104 18.758 19.000 -0.230 0.000 1.102 65 A HN 0.586 nan 8.150 nan 0.000 0.513 66 I N 5.370 125.654 120.570 -0.476 0.000 2.664 66 I HA 0.038 4.209 4.170 0.002 0.000 0.284 66 I C -0.893 175.081 176.117 -0.238 0.000 1.154 66 I CA -1.440 59.645 61.300 -0.358 0.000 1.402 66 I CB -0.100 37.855 38.000 -0.075 0.000 1.395 66 I HN 0.553 nan 8.210 nan 0.000 0.545 67 P HA -0.117 nan 4.420 nan 0.000 0.216 67 P C 0.056 177.322 177.300 -0.057 0.000 1.153 67 P CA 1.279 64.307 63.100 -0.121 0.000 0.848 67 P CB 0.477 32.138 31.700 -0.065 0.000 0.787 68 Q N 0.822 120.613 119.800 -0.015 0.000 2.337 68 Q HA 0.407 4.748 4.340 0.002 0.000 0.266 68 Q C -2.428 173.600 176.000 0.046 0.000 1.023 68 Q CA -2.520 53.291 55.803 0.014 0.000 0.829 68 Q CB 1.425 30.183 28.738 0.033 0.000 1.306 68 Q HN 0.151 nan 8.270 nan 0.000 0.449 69 P HA 0.109 nan 4.420 nan 0.000 0.267 69 P C -0.854 176.612 177.300 0.277 0.000 1.209 69 P CA 0.075 63.245 63.100 0.117 0.000 0.763 69 P CB 0.643 32.331 31.700 -0.019 0.000 0.816 70 R N 2.462 123.173 120.500 0.351 0.000 2.538 70 R HA 0.332 4.673 4.340 0.002 0.000 0.292 70 R C 0.089 176.501 176.300 0.187 0.000 1.008 70 R CA -0.688 55.562 56.100 0.250 0.000 0.896 70 R CB 1.644 32.039 30.300 0.159 0.000 1.187 70 R HN 0.386 nan 8.270 nan 0.000 0.440 71 R N 1.988 122.456 120.500 -0.053 0.000 2.641 71 R HA 0.080 4.421 4.340 0.002 0.000 0.269 71 R C 1.085 177.387 176.300 0.003 0.000 1.074 71 R CA -0.379 55.601 56.100 -0.199 0.000 1.133 71 R CB 0.730 30.832 30.300 -0.329 0.000 1.029 71 R HN 0.398 nan 8.270 nan 0.000 0.488 72 V N 2.269 122.220 119.914 0.062 0.000 2.324 72 V HA -0.326 3.795 4.120 0.002 0.000 0.250 72 V C 2.447 178.558 176.094 0.028 0.000 1.060 72 V CA 2.271 64.631 62.300 0.099 0.000 1.042 72 V CB -0.754 31.120 31.823 0.086 0.000 0.650 72 V HN 0.840 nan 8.190 nan 0.000 0.450 73 Q N 0.111 119.899 119.800 -0.020 0.000 2.437 73 Q HA -0.186 4.155 4.340 0.002 0.000 0.210 73 Q C 1.438 177.431 176.000 -0.012 0.000 0.972 73 Q CA 1.678 57.463 55.803 -0.030 0.000 0.903 73 Q CB -0.271 28.435 28.738 -0.053 0.000 0.967 73 Q HN 0.723 nan 8.270 nan 0.000 0.486 74 E N 0.544 120.745 120.200 0.002 0.000 2.481 74 E HA 0.215 4.566 4.350 0.002 0.000 0.198 74 E C -0.241 176.381 176.600 0.037 0.000 1.027 74 E CA -0.287 56.123 56.400 0.017 0.000 0.900 74 E CB 0.491 30.204 29.700 0.021 0.000 0.993 74 E HN 0.321 nan 8.360 nan 0.000 0.482 75 L N 0.998 122.249 121.223 0.046 0.000 2.331 75 L HA 0.101 4.442 4.340 0.002 0.000 0.278 75 L C 1.309 178.203 176.870 0.041 0.000 1.106 75 L CA -0.089 54.787 54.840 0.060 0.000 0.824 75 L CB 1.389 43.500 42.059 0.085 0.000 1.142 75 L HN 0.009 nan 8.230 nan 0.000 0.443 76 S N 1.140 116.864 115.700 0.040 0.000 2.517 76 S HA 0.045 4.516 4.470 0.002 0.000 0.228 76 S C -0.029 174.586 174.600 0.025 0.000 1.060 76 S CA 0.266 58.482 58.200 0.027 0.000 0.937 76 S CB 0.299 63.513 63.200 0.024 0.000 0.840 76 S HN 0.795 nan 8.310 nan 0.000 0.546 77 D N -0.018 120.401 120.400 0.033 0.000 2.970 77 D HA 0.483 5.124 4.640 0.002 0.000 0.230 77 D C -1.736 174.587 176.300 0.038 0.000 1.276 77 D CA -0.352 53.665 54.000 0.027 0.000 0.910 77 D CB 2.127 42.938 40.800 0.018 0.000 1.590 77 D HN 0.054 nan 8.370 nan 0.000 0.551 78 V N 4.709 124.647 119.914 0.039 0.000 2.447 78 V HA 0.603 4.724 4.120 0.002 0.000 0.292 78 V C -0.174 175.933 176.094 0.021 0.000 1.021 78 V CA -0.791 61.536 62.300 0.045 0.000 0.850 78 V CB 1.310 33.181 31.823 0.081 0.000 1.005 78 V HN 0.449 nan 8.190 nan 0.000 0.426 79 R N 1.966 122.463 120.500 -0.005 0.000 2.803 79 R HA 0.843 5.184 4.340 0.002 0.000 0.276 79 R C -0.631 175.638 176.300 -0.052 0.000 0.978 79 R CA -0.603 55.486 56.100 -0.019 0.000 0.939 79 R CB 2.448 32.737 30.300 -0.017 0.000 1.179 79 R HN 0.654 nan 8.270 nan 0.000 0.472 80 T N -0.192 114.335 114.554 -0.044 0.000 2.923 80 T HA 0.489 4.840 4.350 0.002 0.000 0.311 80 T C -1.197 173.519 174.700 0.028 0.000 1.183 80 T CA -0.313 61.755 62.100 -0.054 0.000 1.020 80 T CB 1.457 70.319 68.868 -0.010 0.000 1.165 80 T HN 0.475 nan 8.240 nan 0.000 0.482 81 S N 1.952 117.670 115.700 0.030 0.000 2.542 81 S HA 0.866 5.337 4.470 0.002 0.000 0.293 81 S C -1.929 172.868 174.600 0.328 0.000 1.089 81 S CA -0.697 57.591 58.200 0.148 0.000 0.961 81 S CB 1.566 64.809 63.200 0.072 0.000 1.062 81 S HN 0.703 nan 8.310 nan 0.000 0.483 82 W N 1.827 123.218 121.300 0.153 0.000 3.645 82 W HA 0.458 5.119 4.660 0.002 0.000 0.285 82 W C -1.511 175.085 176.519 0.130 0.000 1.266 82 W CA -0.475 56.983 57.345 0.189 0.000 1.212 82 W CB 0.654 30.301 29.460 0.312 0.000 1.306 82 W HN 0.685 nan 8.180 nan 0.000 0.552 83 T N 3.239 117.600 114.554 -0.321 0.000 2.824 83 T HA 0.745 5.096 4.350 0.002 0.000 0.282 83 T C -0.893 173.310 174.700 -0.829 0.000 0.993 83 T CA -0.773 61.064 62.100 -0.437 0.000 0.967 83 T CB 1.202 69.962 68.868 -0.179 0.000 0.960 83 T HN 0.895 nan 8.240 nan 0.000 0.441 84 L N 0.238 121.009 121.223 -0.754 0.000 2.354 84 L HA 0.946 5.287 4.340 0.002 0.000 0.269 84 L C -0.551 176.154 176.870 -0.276 0.000 1.005 84 L CA -0.786 53.676 54.840 -0.630 0.000 0.819 84 L CB 2.117 43.712 42.059 -0.774 0.000 1.311 84 L HN 0.584 nan 8.230 nan 0.000 0.423 85 T N 2.730 117.161 114.554 -0.205 0.000 2.809 85 T HA 0.531 4.882 4.350 0.002 0.000 0.296 85 T C -2.593 171.986 174.700 -0.201 0.000 1.015 85 T CA -0.910 61.092 62.100 -0.165 0.000 0.954 85 T CB 1.180 69.950 68.868 -0.164 0.000 0.950 85 T HN 0.580 nan 8.240 nan 0.000 0.450 86 P HA 0.502 nan 4.420 nan 0.000 0.276 86 P C -0.452 176.819 177.300 -0.049 0.000 1.252 86 P CA -0.706 62.379 63.100 -0.026 0.000 0.802 86 P CB 0.961 32.817 31.700 0.260 0.000 1.035 87 I N -2.388 118.188 120.570 0.011 0.000 3.023 87 I HA 0.520 4.691 4.170 0.002 0.000 0.312 87 I C 0.861 177.155 176.117 0.295 0.000 1.056 87 I CA -0.832 60.508 61.300 0.067 0.000 1.033 87 I CB 1.846 39.791 38.000 -0.091 0.000 1.233 87 I HN 0.253 nan 8.210 nan 0.000 0.462 88 T N -2.007 112.652 114.554 0.175 0.000 3.060 88 T HA 0.158 4.509 4.350 0.002 0.000 0.249 88 T C 0.796 175.588 174.700 0.152 0.000 1.079 88 T CA 0.494 62.685 62.100 0.152 0.000 1.013 88 T CB -0.640 68.275 68.868 0.078 0.000 0.975 88 T HN 0.870 nan 8.240 nan 0.000 0.518 89 T N -1.456 113.214 114.554 0.194 0.000 2.919 89 T HA 0.695 5.046 4.350 0.002 0.000 0.282 89 T C 0.654 175.523 174.700 0.282 0.000 1.020 89 T CA -0.251 61.947 62.100 0.164 0.000 0.994 89 T CB 1.253 70.179 68.868 0.096 0.000 1.180 89 T HN 1.045 nan 8.240 nan 0.000 0.566 90 G N 0.504 109.420 108.800 0.193 0.000 2.855 90 G HA2 -0.082 3.879 3.960 0.002 0.000 0.352 90 G HA3 -0.082 3.879 3.960 0.002 0.000 0.352 90 G C -0.913 174.107 174.900 0.199 0.000 1.415 90 G CA -0.801 44.448 45.100 0.248 0.000 0.871 90 G HN 0.911 nan 8.290 nan 0.000 0.543 91 R N 0.384 121.017 120.500 0.223 0.000 2.409 91 R HA 0.625 4.966 4.340 0.002 0.000 0.313 91 R C 0.048 176.548 176.300 0.334 0.000 0.953 91 R CA -0.456 55.685 56.100 0.069 0.000 0.849 91 R CB 1.470 31.773 30.300 0.004 0.000 1.171 91 R HN 0.836 nan 8.270 nan 0.000 0.458 92 W N 1.485 122.892 121.300 0.178 0.000 2.982 92 W HA 0.339 5.000 4.660 0.002 0.000 0.344 92 W C -1.702 174.910 176.519 0.154 0.000 1.215 92 W CA -0.959 56.542 57.345 0.260 0.000 1.182 92 W CB 0.569 30.134 29.460 0.175 0.000 1.437 92 W HN 0.512 nan 8.180 nan 0.000 0.570 93 N N 0.767 119.759 118.700 0.486 0.000 2.509 93 N HA 0.729 5.470 4.740 0.002 0.000 0.280 93 N C -1.834 174.034 175.510 0.596 0.000 1.306 93 N CA -0.732 52.480 53.050 0.269 0.000 0.782 93 N CB 1.717 39.925 38.487 -0.466 0.000 1.493 93 N HN 0.723 nan 8.380 nan 0.000 0.498 94 A N -0.447 122.678 122.820 0.508 0.000 2.291 94 A HA 0.877 5.198 4.320 0.002 0.000 0.311 94 A C -0.900 176.854 177.584 0.283 0.000 1.224 94 A CA -0.390 51.939 52.037 0.486 0.000 0.821 94 A CB 0.016 19.409 19.000 0.654 0.000 1.172 94 A HN 1.114 nan 8.150 nan 0.000 0.494 95 A N 2.180 125.066 122.820 0.111 0.000 2.488 95 A HA 0.658 4.979 4.320 0.002 0.000 0.298 95 A C -1.324 176.264 177.584 0.007 0.000 1.044 95 A CA -0.489 51.593 52.037 0.075 0.000 0.693 95 A CB 0.614 19.474 19.000 -0.234 0.000 1.272 95 A HN 0.692 nan 8.150 nan 0.000 0.402 96 Y N 1.005 121.324 120.300 0.030 0.000 2.397 96 Y HA 0.412 4.963 4.550 0.002 0.000 0.335 96 Y C 0.405 176.346 175.900 0.068 0.000 1.213 96 Y CA 1.025 59.120 58.100 -0.007 0.000 1.391 96 Y CB 0.920 39.370 38.460 -0.016 0.000 1.293 96 Y HN 0.656 nan 8.280 nan 0.000 0.557 97 D N 3.026 123.550 120.400 0.207 0.000 2.686 97 D HA 0.395 5.036 4.640 0.002 0.000 0.249 97 D C -1.331 175.089 176.300 0.200 0.000 1.260 97 D CA -0.312 53.799 54.000 0.186 0.000 0.910 97 D CB 0.788 41.655 40.800 0.112 0.000 1.323 97 D HN 0.407 nan 8.370 nan 0.000 0.561 98 I N 3.385 124.088 120.570 0.222 0.000 2.436 98 I HA 0.387 4.558 4.170 0.002 0.000 0.289 98 I C -0.555 175.623 176.117 0.101 0.000 1.010 98 I CA -1.037 60.343 61.300 0.133 0.000 1.098 98 I CB 1.901 39.979 38.000 0.130 0.000 1.266 98 I HN 0.215 nan 8.210 nan 0.000 0.434 99 F N 6.225 126.044 119.950 -0.219 0.000 2.420 99 F HA 0.601 5.129 4.527 0.002 0.000 0.342 99 F C -0.981 174.600 175.800 -0.365 0.000 1.113 99 F CA -0.383 57.525 58.000 -0.154 0.000 1.059 99 F CB 0.880 39.819 39.000 -0.101 0.000 1.128 99 F HN 0.186 nan 8.300 nan 0.000 0.475 100 F N 3.898 123.651 119.950 -0.329 0.000 2.522 100 F HA 0.798 5.326 4.527 0.002 0.000 0.324 100 F C -0.132 175.389 175.800 -0.465 0.000 1.077 100 F CA -0.842 57.059 58.000 -0.165 0.000 0.944 100 F CB 1.912 40.977 39.000 0.109 0.000 1.175 100 F HN 0.499 nan 8.300 nan 0.000 0.468 101 A N 0.660 123.449 122.820 -0.051 0.000 2.520 101 A HA 0.729 5.050 4.320 0.002 0.000 0.298 101 A C 0.171 177.667 177.584 -0.145 0.000 1.051 101 A CA -0.127 51.757 52.037 -0.255 0.000 0.690 101 A CB 1.209 20.140 19.000 -0.114 0.000 1.281 101 A HN 0.947 nan 8.150 nan 0.000 0.402 102 A N 1.233 123.766 122.820 -0.479 0.000 1.930 102 A HA 0.038 4.359 4.320 0.002 0.000 0.217 102 A C 0.901 178.587 177.584 0.171 0.000 1.175 102 A CA 1.873 53.807 52.037 -0.173 0.000 0.627 102 A CB -0.232 18.620 19.000 -0.247 0.000 0.815 102 A HN 0.786 nan 8.150 nan 0.000 0.443 103 N N -1.007 117.722 118.700 0.049 0.000 2.531 103 N HA 0.355 5.096 4.740 0.002 0.000 0.268 103 N C -2.787 172.698 175.510 -0.040 0.000 1.023 103 N CA -2.046 51.030 53.050 0.043 0.000 0.896 103 N CB 1.695 40.216 38.487 0.057 0.000 1.233 103 N HN -0.142 nan 8.380 nan 0.000 0.512 104 P HA 0.074 nan 4.420 nan 0.000 0.242 104 P C 0.408 177.642 177.300 -0.111 0.000 1.197 104 P CA 0.679 63.667 63.100 -0.187 0.000 0.765 104 P CB 0.359 31.820 31.700 -0.397 0.000 0.936 105 N N -1.352 117.309 118.700 -0.065 0.000 2.184 105 N HA -0.001 4.740 4.740 0.002 0.000 0.206 105 N C -0.420 175.132 175.510 0.070 0.000 1.151 105 N CA 0.181 53.221 53.050 -0.017 0.000 0.878 105 N CB 0.663 39.141 38.487 -0.016 0.000 1.014 105 N HN 0.145 nan 8.380 nan 0.000 0.512 106 H N -0.369 118.678 119.070 -0.038 0.000 3.094 106 H HA 0.110 4.667 4.556 0.002 0.000 0.335 106 H C -0.950 174.368 175.328 -0.017 0.000 1.254 106 H CA -0.373 55.662 56.048 -0.022 0.000 1.240 106 H CB 1.557 31.311 29.762 -0.014 0.000 1.936 106 H HN -0.327 nan 8.280 nan 0.000 0.536 107 V N 3.214 123.051 119.914 -0.128 0.000 2.720 107 V HA 0.012 4.133 4.120 0.002 0.000 0.307 107 V C 0.373 176.568 176.094 0.168 0.000 1.071 107 V CA 0.983 63.292 62.300 0.016 0.000 1.199 107 V CB 0.633 32.433 31.823 -0.038 0.000 0.900 107 V HN 0.740 nan 8.190 nan 0.000 0.494 108 T N 5.189 119.776 114.554 0.055 0.000 2.847 108 T HA 0.300 4.651 4.350 0.002 0.000 0.291 108 T C -0.679 174.043 174.700 0.036 0.000 0.998 108 T CA -0.316 61.816 62.100 0.053 0.000 0.967 108 T CB 0.585 69.434 68.868 -0.032 0.000 0.954 108 T HN 0.490 nan 8.240 nan 0.000 0.441 109 Y N 2.835 123.137 120.300 0.004 0.000 2.632 109 Y HA 0.176 4.729 4.550 0.004 0.000 0.329 109 Y C 1.211 177.118 175.900 0.012 0.000 1.174 109 Y CA 0.870 58.974 58.100 0.007 0.000 1.469 109 Y CB 0.098 38.574 38.460 0.026 0.000 1.242 109 Y HN 0.941 nan 8.280 nan 0.000 0.540 110 S N 2.211 117.668 115.700 -0.405 0.000 3.358 110 S HA -0.240 4.231 4.470 0.002 0.000 0.309 110 S C 0.718 175.300 174.600 -0.029 0.000 1.247 110 S CA 1.127 59.224 58.200 -0.173 0.000 0.961 110 S CB -1.659 61.554 63.200 0.022 0.000 1.074 110 S HN 1.184 nan 8.310 nan 0.000 0.625 111 G N -0.060 108.614 108.800 -0.211 0.000 3.993 111 G HA2 0.496 4.457 3.960 0.002 0.000 0.294 111 G HA3 0.496 4.457 3.960 0.002 0.000 0.294 111 G C -0.629 173.668 174.900 -1.004 0.000 1.043 111 G CA 0.090 44.876 45.100 -0.523 0.000 0.839 111 G HN 0.417 nan 8.290 nan 0.000 0.516 112 D N -0.138 119.813 120.400 -0.748 0.000 2.732 112 D HA 0.744 5.385 4.640 0.002 0.000 0.229 112 D C -0.588 175.451 176.300 -0.435 0.000 1.152 112 D CA -0.354 53.258 54.000 -0.647 0.000 0.854 112 D CB 2.185 42.747 40.800 -0.396 0.000 1.590 112 D HN 0.254 nan 8.370 nan 0.000 0.468 113 A N 2.323 124.925 122.820 -0.363 0.000 2.547 113 A HA 0.608 4.929 4.320 0.002 0.000 0.297 113 A C -1.343 176.254 177.584 0.021 0.000 1.056 113 A CA -0.752 51.272 52.037 -0.022 0.000 0.688 113 A CB 1.613 20.776 19.000 0.271 0.000 1.282 113 A HN 0.511 nan 8.150 nan 0.000 0.400 114 E N 1.695 121.980 120.200 0.141 0.000 2.176 114 E HA 0.598 4.949 4.350 0.002 0.000 0.267 114 E C -1.768 175.016 176.600 0.306 0.000 0.893 114 E CA -0.495 56.052 56.400 0.246 0.000 0.761 114 E CB 1.352 31.177 29.700 0.208 0.000 1.133 114 E HN 0.651 nan 8.360 nan 0.000 0.409 115 L N 6.069 127.536 121.223 0.407 0.000 2.298 115 L HA 0.492 4.834 4.340 0.002 0.000 0.284 115 L C -1.001 176.077 176.870 0.347 0.000 1.013 115 L CA -0.447 54.641 54.840 0.413 0.000 0.824 115 L CB 0.874 43.257 42.059 0.539 0.000 1.221 115 L HN 0.665 nan 8.230 nan 0.000 0.418 116 M N 6.059 125.867 119.600 0.346 0.000 2.404 116 M HA 0.492 4.974 4.480 0.002 0.000 0.338 116 M C -0.995 175.553 176.300 0.414 0.000 1.150 116 M CA -0.497 55.027 55.300 0.373 0.000 1.016 116 M CB 2.254 35.131 32.600 0.462 0.000 1.672 116 M HN 0.459 nan 8.290 nan 0.000 0.448 117 I N 1.906 122.709 120.570 0.388 0.000 2.439 117 I HA 0.279 4.450 4.170 0.002 0.000 0.283 117 I C -1.471 175.006 176.117 0.600 0.000 1.023 117 I CA -0.442 61.040 61.300 0.304 0.000 1.100 117 I CB 1.222 39.063 38.000 -0.265 0.000 1.238 117 I HN 0.592 nan 8.210 nan 0.000 0.445 118 W N 6.902 128.413 121.300 0.352 0.000 2.331 118 W HA 0.404 5.065 4.660 0.002 0.000 0.306 118 W C 0.666 177.448 176.519 0.439 0.000 1.162 118 W CA -0.640 56.919 57.345 0.356 0.000 1.232 118 W CB 0.578 30.196 29.460 0.264 0.000 1.235 118 W HN 0.450 nan 8.180 nan 0.000 0.479 119 L N 2.424 124.009 121.223 0.603 0.000 2.463 119 L HA 0.236 4.577 4.340 0.002 0.000 0.219 119 L C 0.554 177.644 176.870 0.367 0.000 1.088 119 L CA 0.541 55.682 54.840 0.502 0.000 0.849 119 L CB -0.030 42.341 42.059 0.519 0.000 1.012 119 L HN 0.464 nan 8.230 nan 0.000 0.468 120 N N -0.248 118.678 118.700 0.377 0.000 2.859 120 N HA 0.344 5.086 4.740 0.002 0.000 0.250 120 N C -1.781 173.858 175.510 0.216 0.000 1.341 120 N CA -0.680 52.545 53.050 0.291 0.000 0.881 120 N CB 1.745 40.445 38.487 0.356 0.000 1.516 120 N HN -0.039 nan 8.380 nan 0.000 0.503 121 K N 0.519 120.889 120.400 -0.050 0.000 2.597 121 K HA 0.391 4.712 4.320 0.002 0.000 0.282 121 K C -2.071 174.038 176.600 -0.818 0.000 0.975 121 K CA -1.022 54.992 56.287 -0.455 0.000 0.867 121 K CB 1.687 34.110 32.500 -0.128 0.000 1.465 121 K HN 0.381 nan 8.250 nan 0.000 0.417 122 N N 0.179 118.095 118.700 -1.306 0.000 2.225 122 N HA 0.541 5.282 4.740 0.002 0.000 0.298 122 N C -0.666 174.515 175.510 -0.549 0.000 1.076 122 N CA 0.604 53.153 53.050 -0.834 0.000 0.792 122 N CB 2.118 40.123 38.487 -0.803 0.000 1.498 122 N HN 1.040 nan 8.380 nan 0.000 0.474 123 G N 2.188 110.813 108.800 -0.290 0.000 2.728 123 G HA2 -0.230 3.731 3.960 0.002 0.000 0.294 123 G HA3 -0.230 3.731 3.960 0.002 0.000 0.294 123 G C -0.588 174.205 174.900 -0.178 0.000 1.342 123 G CA -0.075 44.906 45.100 -0.197 0.000 0.866 123 G HN 0.773 nan 8.290 nan 0.000 0.534 124 D N -0.719 119.590 120.400 -0.152 0.000 2.870 124 D HA 0.357 4.998 4.640 0.002 0.000 0.241 124 D C 0.732 176.924 176.300 -0.181 0.000 1.234 124 D CA -0.364 53.559 54.000 -0.130 0.000 0.844 124 D CB 0.553 41.298 40.800 -0.092 0.000 1.051 124 D HN 0.454 nan 8.370 nan 0.000 0.469 125 V N 0.909 120.688 119.914 -0.225 0.000 2.530 125 V HA 0.274 4.395 4.120 0.002 0.000 0.282 125 V C 0.346 176.391 176.094 -0.082 0.000 1.048 125 V CA -0.063 62.056 62.300 -0.301 0.000 0.997 125 V CB 0.992 32.569 31.823 -0.410 0.000 0.987 125 V HN 0.384 nan 8.190 nan 0.000 0.477 126 M N 6.160 125.685 119.600 -0.126 0.000 2.591 126 M HA 0.514 4.995 4.480 0.002 0.000 0.306 126 M C -2.612 173.523 176.300 -0.275 0.000 1.190 126 M CA -1.741 53.392 55.300 -0.278 0.000 0.889 126 M CB 2.629 35.030 32.600 -0.331 0.000 1.728 126 M HN 0.374 nan 8.290 nan 0.000 0.458 127 P HA 0.204 nan 4.420 nan 0.000 0.272 127 P C -0.912 176.179 177.300 -0.348 0.000 1.240 127 P CA -0.460 62.236 63.100 -0.673 0.000 0.791 127 P CB 0.301 31.191 31.700 -1.350 0.000 0.978 128 I N 0.480 120.999 120.570 -0.084 0.000 2.588 128 I HA 0.366 4.537 4.170 0.002 0.000 0.283 128 I C 1.412 177.545 176.117 0.026 0.000 1.119 128 I CA 0.969 62.267 61.300 -0.005 0.000 1.419 128 I CB -0.923 37.099 38.000 0.036 0.000 1.394 128 I HN 0.745 nan 8.210 nan 0.000 0.562 129 G N 5.560 114.413 108.800 0.087 0.000 2.428 129 G HA2 -0.066 3.895 3.960 0.002 0.000 0.202 129 G HA3 -0.066 3.895 3.960 0.002 0.000 0.202 129 G C -0.710 174.400 174.900 0.350 0.000 1.247 129 G CA -0.239 44.948 45.100 0.144 0.000 1.020 129 G HN 0.875 nan 8.290 nan 0.000 0.529 130 S N -0.921 114.921 115.700 0.237 0.000 2.568 130 S HA 0.793 5.264 4.470 0.002 0.000 0.293 130 S C -0.183 174.193 174.600 -0.373 0.000 1.089 130 S CA -0.847 57.363 58.200 0.017 0.000 0.945 130 S CB 2.262 65.446 63.200 -0.026 0.000 1.077 130 S HN 0.817 nan 8.310 nan 0.000 0.485 131 R N 0.420 120.346 120.500 -0.956 0.000 2.489 131 R HA 0.331 4.672 4.340 0.002 0.000 0.287 131 R C 0.151 176.195 176.300 -0.427 0.000 1.053 131 R CA -0.065 55.434 56.100 -1.002 0.000 1.036 131 R CB 0.439 30.155 30.300 -0.974 0.000 0.966 131 R HN 0.551 nan 8.270 nan 0.000 0.432 132 V N 1.761 121.497 119.914 -0.297 0.000 3.484 132 V HA 0.353 4.474 4.120 0.002 0.000 0.252 132 V C -0.189 175.849 176.094 -0.095 0.000 1.282 132 V CA 1.122 63.352 62.300 -0.117 0.000 1.104 132 V CB 0.935 32.761 31.823 0.004 0.000 0.868 132 V HN 0.906 nan 8.190 nan 0.000 0.457 133 A N -1.187 121.563 122.820 -0.117 0.000 2.586 133 A HA 0.667 4.989 4.320 0.002 0.000 0.291 133 A C -0.722 176.837 177.584 -0.041 0.000 1.062 133 A CA -0.271 51.730 52.037 -0.060 0.000 0.666 133 A CB 1.247 20.237 19.000 -0.017 0.000 1.281 133 A HN -0.005 nan 8.150 nan 0.000 0.421 134 T N 0.586 115.142 114.554 0.003 0.000 2.823 134 T HA 0.642 4.993 4.350 0.002 0.000 0.279 134 T C -0.944 173.819 174.700 0.104 0.000 0.998 134 T CA -0.426 61.711 62.100 0.062 0.000 0.994 134 T CB 1.408 70.299 68.868 0.039 0.000 0.960 134 T HN 1.331 nan 8.240 nan 0.000 0.448 135 V N 2.276 122.308 119.914 0.197 0.000 2.962 135 V HA 0.591 4.712 4.120 0.002 0.000 0.313 135 V C -1.213 175.045 176.094 0.274 0.000 1.099 135 V CA -0.912 61.512 62.300 0.206 0.000 0.971 135 V CB 2.392 34.352 31.823 0.229 0.000 1.028 135 V HN 0.927 nan 8.190 nan 0.000 0.430 136 E N 3.903 124.217 120.200 0.189 0.000 2.092 136 E HA 0.665 5.016 4.350 0.002 0.000 0.271 136 E C -1.487 175.212 176.600 0.165 0.000 0.919 136 E CA -0.173 56.343 56.400 0.194 0.000 0.760 136 E CB 1.113 30.873 29.700 0.099 0.000 1.106 136 E HN 0.579 nan 8.360 nan 0.000 0.408 137 L N 2.535 123.932 121.223 0.290 0.000 2.422 137 L HA 0.601 4.943 4.340 0.002 0.000 0.264 137 L C -0.029 176.934 176.870 0.155 0.000 0.984 137 L CA -1.178 53.661 54.840 -0.002 0.000 0.819 137 L CB 2.029 43.755 42.059 -0.555 0.000 1.330 137 L HN 0.729 nan 8.230 nan 0.000 0.410 138 A N 2.180 124.982 122.820 -0.030 0.000 2.596 138 A HA -0.028 4.293 4.320 0.002 0.000 0.300 138 A C 1.386 179.093 177.584 0.204 0.000 1.495 138 A CA 1.439 53.516 52.037 0.068 0.000 0.769 138 A CB -1.822 17.209 19.000 0.053 0.000 1.047 138 A HN 1.838 nan 8.150 nan 0.000 0.436 139 G N -2.915 105.975 108.800 0.151 0.000 2.320 139 G HA2 0.159 4.120 3.960 0.002 0.000 0.242 139 G HA3 0.159 4.120 3.960 0.002 0.000 0.242 139 G C 0.869 175.841 174.900 0.120 0.000 1.033 139 G CA 1.318 46.493 45.100 0.125 0.000 0.620 139 G HN 2.551 nan 8.290 nan 0.000 0.517 140 A N -0.883 122.054 122.820 0.195 0.000 2.392 140 A HA 0.923 5.244 4.320 0.002 0.000 0.283 140 A C 0.054 177.594 177.584 -0.074 0.000 1.197 140 A CA 0.652 52.679 52.037 -0.016 0.000 0.895 140 A CB 1.058 19.909 19.000 -0.248 0.000 1.400 140 A HN 0.770 nan 8.150 nan 0.000 0.461 141 T N 0.291 114.646 114.554 -0.332 0.000 2.823 141 T HA 0.557 4.908 4.350 0.002 0.000 0.279 141 T C -1.540 172.931 174.700 -0.382 0.000 0.998 141 T CA 0.214 62.211 62.100 -0.173 0.000 0.994 141 T CB 0.423 69.254 68.868 -0.062 0.000 0.960 141 T HN 0.489 nan 8.240 nan 0.000 0.448 142 W N 1.233 122.651 121.300 0.196 0.000 2.839 142 W HA 0.454 5.115 4.660 0.002 0.000 0.334 142 W C -0.048 176.594 176.519 0.206 0.000 1.064 142 W CA -0.970 56.538 57.345 0.272 0.000 1.236 142 W CB 0.850 30.588 29.460 0.464 0.000 1.405 142 W HN 0.535 nan 8.180 nan 0.000 0.478 143 E N 1.339 121.762 120.200 0.373 0.000 2.354 143 E HA 0.350 4.701 4.350 0.002 0.000 0.269 143 E C -0.751 175.972 176.600 0.206 0.000 1.036 143 E CA -0.504 56.025 56.400 0.215 0.000 0.876 143 E CB 1.505 31.330 29.700 0.209 0.000 1.009 143 E HN 0.139 nan 8.360 nan 0.000 0.416 144 V N 3.579 123.487 119.914 -0.010 0.000 2.347 144 V HA 0.223 4.344 4.120 0.002 0.000 0.280 144 V C -0.902 175.093 176.094 -0.166 0.000 1.021 144 V CA -0.745 61.475 62.300 -0.132 0.000 0.847 144 V CB 0.208 31.946 31.823 -0.141 0.000 0.990 144 V HN 0.594 nan 8.190 nan 0.000 0.444 145 W N 4.269 125.455 121.300 -0.189 0.000 2.573 145 W HA 0.644 5.305 4.660 0.002 0.000 0.326 145 W C -0.707 175.755 176.519 -0.095 0.000 1.049 145 W CA -0.564 56.700 57.345 -0.134 0.000 1.220 145 W CB 1.405 30.748 29.460 -0.195 0.000 1.373 145 W HN 0.539 nan 8.180 nan 0.000 0.507 146 Y N 2.250 122.530 120.300 -0.032 0.000 2.406 146 Y HA 0.731 5.282 4.550 0.002 0.000 0.340 146 Y C -0.913 174.927 175.900 -0.100 0.000 0.975 146 Y CA -1.626 56.349 58.100 -0.209 0.000 1.056 146 Y CB 1.438 39.613 38.460 -0.475 0.000 1.210 146 Y HN 0.498 nan 8.280 nan 0.000 0.448 147 A N 4.448 126.781 122.820 -0.812 0.000 2.335 147 A HA 0.402 4.723 4.320 0.002 0.000 0.304 147 A C -1.413 175.615 177.584 -0.926 0.000 1.118 147 A CA -0.721 50.934 52.037 -0.637 0.000 0.757 147 A CB 0.638 19.480 19.000 -0.264 0.000 1.188 147 A HN 0.684 nan 8.150 nan 0.000 0.460 148 D N 1.892 121.893 120.400 -0.665 0.000 2.517 148 D HA 0.105 4.746 4.640 0.002 0.000 0.220 148 D C 0.015 176.204 176.300 -0.185 0.000 1.158 148 D CA 0.283 54.075 54.000 -0.347 0.000 0.992 148 D CB -0.175 40.571 40.800 -0.090 0.000 1.058 148 D HN 0.422 nan 8.370 nan 0.000 0.516 149 N N 2.160 120.749 118.700 -0.185 0.000 3.052 149 N HA 0.307 5.048 4.740 0.002 0.000 0.302 149 N C 1.062 176.519 175.510 -0.088 0.000 1.332 149 N CA 0.498 53.485 53.050 -0.106 0.000 1.129 149 N CB 0.019 38.452 38.487 -0.090 0.000 1.436 149 N HN 0.550 nan 8.380 nan 0.000 0.536 150 G N 1.040 109.794 108.800 -0.077 0.000 2.846 150 G HA2 -0.426 3.535 3.960 0.002 0.000 0.317 150 G HA3 -0.426 3.535 3.960 0.002 0.000 0.317 150 G C 1.107 175.774 174.900 -0.388 0.000 1.210 150 G CA 0.387 45.437 45.100 -0.083 0.000 0.972 150 G HN 0.601 nan 8.290 nan 0.000 0.567 151 A N -0.080 122.472 122.820 -0.446 0.000 2.168 151 A HA 0.602 4.924 4.320 0.002 0.000 0.215 151 A C 1.282 178.617 177.584 -0.414 0.000 1.152 151 A CA 2.072 53.671 52.037 -0.729 0.000 0.716 151 A CB -0.059 18.775 19.000 -0.276 0.000 0.794 151 A HN 1.144 nan 8.150 nan 0.000 0.465 152 M N 0.284 119.736 119.600 -0.246 0.000 2.277 152 M HA 0.243 4.725 4.480 0.002 0.000 0.282 152 M C -1.669 174.568 176.300 -0.105 0.000 1.074 152 M CA -0.316 54.892 55.300 -0.154 0.000 0.954 152 M CB 1.562 34.108 32.600 -0.090 0.000 1.672 152 M HN 0.289 nan 8.290 nan 0.000 0.471 153 N N 2.253 120.929 118.700 -0.040 0.000 2.530 153 N HA 0.407 5.148 4.740 0.002 0.000 0.273 153 N C -1.334 174.171 175.510 -0.009 0.000 1.173 153 N CA -0.343 52.704 53.050 -0.005 0.000 0.967 153 N CB 1.402 40.029 38.487 0.234 0.000 1.109 153 N HN 0.283 nan 8.380 nan 0.000 0.453 154 V N 3.594 123.438 119.914 -0.115 0.000 2.443 154 V HA 0.397 4.518 4.120 0.002 0.000 0.293 154 V C -0.532 175.559 176.094 -0.005 0.000 1.021 154 V CA -0.657 61.631 62.300 -0.019 0.000 0.848 154 V CB 1.048 32.855 31.823 -0.027 0.000 0.998 154 V HN 0.471 nan 8.190 nan 0.000 0.424 155 I N 3.453 124.099 120.570 0.127 0.000 2.378 155 I HA 0.591 4.763 4.170 0.002 0.000 0.291 155 I C 0.227 176.432 176.117 0.147 0.000 0.992 155 I CA 0.145 61.526 61.300 0.135 0.000 1.154 155 I CB 2.044 40.172 38.000 0.214 0.000 1.315 155 I HN 0.487 nan 8.210 nan 0.000 0.448 156 S N 5.031 120.759 115.700 0.047 0.000 2.519 156 S HA 0.590 5.061 4.470 0.002 0.000 0.309 156 S C -1.114 173.468 174.600 -0.030 0.000 1.100 156 S CA -0.581 57.648 58.200 0.048 0.000 1.059 156 S CB 0.677 63.776 63.200 -0.168 0.000 1.008 156 S HN 0.291 nan 8.310 nan 0.000 0.478 157 Y N 1.402 121.811 120.300 0.181 0.000 2.353 157 Y HA 0.474 5.025 4.550 0.002 0.000 0.340 157 Y C -0.080 176.066 175.900 0.411 0.000 0.972 157 Y CA -0.887 57.397 58.100 0.306 0.000 1.157 157 Y CB 0.882 39.456 38.460 0.191 0.000 1.157 157 Y HN 0.319 nan 8.280 nan 0.000 0.495 158 V N 4.886 125.120 119.914 0.532 0.000 2.357 158 V HA 0.372 4.493 4.120 0.002 0.000 0.284 158 V C 0.173 176.557 176.094 0.484 0.000 1.018 158 V CA -1.247 61.307 62.300 0.424 0.000 0.841 158 V CB 1.173 33.050 31.823 0.089 0.000 0.991 158 V HN 0.675 nan 8.190 nan 0.000 0.437 159 R N 2.514 123.258 120.500 0.407 0.000 2.484 159 R HA 0.065 4.407 4.340 0.002 0.000 0.293 159 R C 1.611 177.875 176.300 -0.060 0.000 1.023 159 R CA 0.661 56.652 56.100 -0.182 0.000 1.037 159 R CB 0.832 30.915 30.300 -0.362 0.000 0.951 159 R HN 0.972 nan 8.270 nan 0.000 0.418 160 T N -0.580 113.895 114.554 -0.132 0.000 2.962 160 T HA -0.046 4.305 4.350 0.002 0.000 0.270 160 T C 0.660 175.338 174.700 -0.038 0.000 1.088 160 T CA 0.868 62.946 62.100 -0.037 0.000 1.127 160 T CB 0.163 69.009 68.868 -0.036 0.000 0.883 160 T HN 0.432 nan 8.240 nan 0.000 0.493 161 T N 4.022 118.525 114.554 -0.086 0.000 2.824 161 T HA 0.521 4.872 4.350 0.002 0.000 0.282 161 T C -2.805 171.880 174.700 -0.025 0.000 0.993 161 T CA -1.442 60.630 62.100 -0.046 0.000 0.967 161 T CB 2.099 70.934 68.868 -0.055 0.000 0.960 161 T HN 0.107 nan 8.240 nan 0.000 0.441 162 P HA 0.250 nan 4.420 nan 0.000 0.269 162 P C -0.464 176.873 177.300 0.061 0.000 1.215 162 P CA -0.106 63.035 63.100 0.067 0.000 0.780 162 P CB 0.772 32.517 31.700 0.074 0.000 0.898 163 T N -0.707 113.907 114.554 0.100 0.000 2.896 163 T HA 0.480 4.832 4.350 0.002 0.000 0.297 163 T C 0.745 175.505 174.700 0.099 0.000 1.108 163 T CA -0.254 61.901 62.100 0.092 0.000 1.004 163 T CB 0.893 69.826 68.868 0.109 0.000 1.159 163 T HN 0.460 nan 8.240 nan 0.000 0.499 164 T N -0.772 113.814 114.554 0.054 0.000 3.044 164 T HA 0.414 4.765 4.350 0.002 0.000 0.260 164 T C 0.476 175.138 174.700 -0.062 0.000 1.019 164 T CA 0.136 62.234 62.100 -0.004 0.000 0.921 164 T CB 0.013 68.873 68.868 -0.013 0.000 1.053 164 T HN 0.694 nan 8.240 nan 0.000 0.533 165 S N 0.912 116.620 115.700 0.013 0.000 2.543 165 S HA 0.625 5.096 4.470 0.002 0.000 0.273 165 S C -1.304 173.369 174.600 0.121 0.000 1.152 165 S CA -0.456 57.759 58.200 0.025 0.000 0.910 165 S CB 1.669 64.873 63.200 0.008 0.000 1.105 165 S HN 0.879 nan 8.310 nan 0.000 0.465 166 V N 1.157 121.179 119.914 0.180 0.000 2.709 166 V HA 0.969 5.091 4.120 0.002 0.000 0.308 166 V C -0.456 175.741 176.094 0.172 0.000 1.062 166 V CA -0.399 62.027 62.300 0.211 0.000 0.901 166 V CB 1.337 33.334 31.823 0.290 0.000 1.003 166 V HN 1.121 nan 8.190 nan 0.000 0.425 167 T N 0.419 115.052 114.554 0.131 0.000 2.840 167 T HA 0.608 4.959 4.350 0.002 0.000 0.287 167 T C -0.309 174.439 174.700 0.080 0.000 0.991 167 T CA -0.335 61.822 62.100 0.095 0.000 0.964 167 T CB 1.350 70.261 68.868 0.071 0.000 0.954 167 T HN 1.012 nan 8.240 nan 0.000 0.438 168 E N 0.453 120.689 120.200 0.059 0.000 2.297 168 E HA -0.180 4.171 4.350 0.002 0.000 0.228 168 E C -0.168 176.463 176.600 0.051 0.000 1.213 168 E CA 0.074 56.497 56.400 0.038 0.000 0.712 168 E CB -1.329 28.389 29.700 0.030 0.000 1.202 168 E HN 0.759 nan 8.360 nan 0.000 0.376 169 L N 1.432 122.695 121.223 0.065 0.000 2.455 169 L HA 0.105 4.446 4.340 0.002 0.000 0.272 169 L C 0.503 177.408 176.870 0.059 0.000 1.174 169 L CA 0.307 55.199 54.840 0.087 0.000 0.869 169 L CB 0.670 42.781 42.059 0.087 0.000 1.130 169 L HN -0.047 nan 8.230 nan 0.000 0.474 170 D N 4.424 124.868 120.400 0.074 0.000 2.470 170 D HA 0.074 4.715 4.640 0.002 0.000 0.226 170 D C 1.181 177.537 176.300 0.093 0.000 1.196 170 D CA 0.191 54.214 54.000 0.039 0.000 0.979 170 D CB 0.208 40.999 40.800 -0.015 0.000 1.059 170 D HN 0.626 nan 8.370 nan 0.000 0.515 171 L N 2.733 124.011 121.223 0.092 0.000 2.131 171 L HA -0.143 4.198 4.340 0.002 0.000 0.210 171 L C 2.342 179.305 176.870 0.155 0.000 1.092 171 L CA 0.892 55.816 54.840 0.139 0.000 0.759 171 L CB -0.198 41.878 42.059 0.030 0.000 0.903 171 L HN 0.352 nan 8.230 nan 0.000 0.435 172 K N 0.326 120.770 120.400 0.074 0.000 2.283 172 K HA -0.147 4.174 4.320 0.002 0.000 0.202 172 K C 2.116 178.697 176.600 -0.033 0.000 1.048 172 K CA 0.961 57.275 56.287 0.045 0.000 0.948 172 K CB 0.019 32.537 32.500 0.029 0.000 0.742 172 K HN 0.282 nan 8.250 nan 0.000 0.458 173 A N 0.563 123.310 122.820 -0.121 0.000 1.902 173 A HA -0.143 4.178 4.320 0.002 0.000 0.217 173 A C 1.804 179.144 177.584 -0.406 0.000 1.181 173 A CA 1.322 53.180 52.037 -0.299 0.000 0.623 173 A CB -0.717 18.008 19.000 -0.459 0.000 0.818 173 A HN 0.329 nan 8.150 nan 0.000 0.443 174 F N -0.030 119.726 119.950 -0.323 0.000 2.146 174 F HA -0.066 4.462 4.527 0.002 0.000 0.298 174 F C 2.156 177.806 175.800 -0.249 0.000 1.096 174 F CA 1.241 58.926 58.000 -0.525 0.000 1.275 174 F CB -0.480 38.078 39.000 -0.737 0.000 1.008 174 F HN 0.107 nan 8.300 nan 0.000 0.480 175 I N 0.008 120.619 120.570 0.067 0.000 2.179 175 I HA -0.292 3.880 4.170 0.002 0.000 0.242 175 I C 2.045 178.146 176.117 -0.028 0.000 1.088 175 I CA 1.371 62.705 61.300 0.055 0.000 1.357 175 I CB -0.548 37.535 38.000 0.139 0.000 1.051 175 I HN 0.055 nan 8.210 nan 0.000 0.409 176 D N 0.724 121.096 120.400 -0.048 0.000 2.116 176 D HA -0.249 4.393 4.640 0.002 0.000 0.193 176 D C 1.743 177.995 176.300 -0.080 0.000 0.998 176 D CA 1.722 55.677 54.000 -0.075 0.000 0.836 176 D CB -0.488 40.263 40.800 -0.082 0.000 0.951 176 D HN 0.378 nan 8.370 nan 0.000 0.449 177 D N -0.008 120.350 120.400 -0.070 0.000 2.104 177 D HA -0.127 4.514 4.640 0.002 0.000 0.194 177 D C 1.941 178.250 176.300 0.016 0.000 0.994 177 D CA 1.896 55.885 54.000 -0.018 0.000 0.830 177 D CB -0.051 40.769 40.800 0.033 0.000 0.959 177 D HN 0.120 nan 8.370 nan 0.000 0.452 178 A N -0.257 122.622 122.820 0.099 0.000 1.933 178 A HA -0.105 4.216 4.320 0.002 0.000 0.218 178 A C 2.475 179.990 177.584 -0.114 0.000 1.175 178 A CA 1.422 53.517 52.037 0.097 0.000 0.628 178 A CB -0.795 18.322 19.000 0.195 0.000 0.814 178 A HN 0.239 nan 8.150 nan 0.000 0.444 179 V N -0.170 119.655 119.914 -0.148 0.000 2.295 179 V HA -0.262 3.859 4.120 0.002 0.000 0.246 179 V C 3.064 179.023 176.094 -0.226 0.000 1.049 179 V CA 1.973 64.145 62.300 -0.214 0.000 1.024 179 V CB -1.157 30.554 31.823 -0.187 0.000 0.648 179 V HN 0.617 nan 8.190 nan 0.000 0.447 180 A N -0.120 122.588 122.820 -0.188 0.000 1.972 180 A HA -0.226 4.095 4.320 0.002 0.000 0.219 180 A C 2.304 179.730 177.584 -0.262 0.000 1.169 180 A CA 1.745 53.669 52.037 -0.188 0.000 0.635 180 A CB -0.476 18.440 19.000 -0.140 0.000 0.810 180 A HN 0.552 nan 8.150 nan 0.000 0.446 181 R N -1.654 118.623 120.500 -0.371 0.000 2.276 181 R HA 0.155 4.497 4.340 0.002 0.000 0.203 181 R C 1.325 177.187 176.300 -0.729 0.000 1.017 181 R CA 0.570 56.292 56.100 -0.629 0.000 1.010 181 R CB -0.141 29.569 30.300 -0.984 0.000 0.900 181 R HN 0.721 nan 8.270 nan 0.000 0.469 182 G N -0.064 108.430 108.800 -0.510 0.000 2.132 182 G HA2 -0.270 3.691 3.960 0.002 0.000 0.234 182 G HA3 -0.270 3.691 3.960 0.002 0.000 0.234 182 G C 0.259 174.996 174.900 -0.272 0.000 0.989 182 G CA 0.014 44.892 45.100 -0.370 0.000 0.676 182 G HN 0.284 nan 8.290 nan 0.000 0.522 183 Y N -0.307 119.842 120.300 -0.252 0.000 2.420 183 Y HA 0.490 5.041 4.550 0.002 0.000 0.292 183 Y C 1.758 177.567 175.900 -0.151 0.000 1.119 183 Y CA -0.236 57.752 58.100 -0.187 0.000 1.229 183 Y CB 0.288 38.637 38.460 -0.185 0.000 1.026 183 Y HN 0.356 nan 8.280 nan 0.000 0.554 184 I N 0.141 120.588 120.570 -0.205 0.000 2.647 184 I HA 0.333 4.504 4.170 0.002 0.000 0.295 184 I C -0.333 175.313 176.117 -0.786 0.000 1.078 184 I CA -0.989 60.006 61.300 -0.508 0.000 1.048 184 I CB 2.386 40.127 38.000 -0.433 0.000 1.239 184 I HN -0.269 nan 8.210 nan 0.000 0.421 185 R N 5.984 125.614 120.500 -1.450 0.000 2.349 185 R HA 0.303 4.645 4.340 0.002 0.000 0.299 185 R C -1.670 174.254 176.300 -0.626 0.000 1.027 185 R CA -1.534 53.918 56.100 -1.080 0.000 0.958 185 R CB 1.151 30.601 30.300 -1.416 0.000 1.047 185 R HN 0.329 nan 8.270 nan 0.000 0.468 186 P HA -0.140 nan 4.420 nan 0.000 0.222 186 P C -0.056 177.159 177.300 -0.141 0.000 1.147 186 P CA 1.266 64.246 63.100 -0.200 0.000 0.790 186 P CB 0.357 31.962 31.700 -0.157 0.000 0.780 187 E N -1.825 118.281 120.200 -0.157 0.000 2.358 187 E HA -0.064 4.288 4.350 0.002 0.000 0.195 187 E C 0.544 177.157 176.600 0.022 0.000 1.010 187 E CA 0.212 56.568 56.400 -0.074 0.000 0.856 187 E CB -0.606 29.086 29.700 -0.014 0.000 0.795 187 E HN 0.255 nan 8.360 nan 0.000 0.504 188 W N 0.891 122.141 121.300 -0.084 0.000 2.137 188 W HA 0.152 4.813 4.660 0.001 0.000 0.344 188 W C 0.103 176.621 176.519 -0.003 0.000 1.286 188 W CA -1.072 56.277 57.345 0.007 0.000 1.240 188 W CB -0.370 29.140 29.460 0.083 0.000 1.141 188 W HN -0.000 nan 8.180 nan 0.000 0.579 189 Y N 1.916 122.422 120.300 0.344 0.000 2.310 189 Y HA 0.289 4.840 4.550 0.002 0.000 0.326 189 Y C 0.397 176.443 175.900 0.243 0.000 1.151 189 Y CA -0.887 57.354 58.100 0.234 0.000 1.195 189 Y CB 0.656 39.193 38.460 0.129 0.000 1.210 189 Y HN 0.084 nan 8.280 nan 0.000 0.483 190 L N 4.305 125.715 121.223 0.312 0.000 2.278 190 L HA 0.291 4.632 4.340 0.002 0.000 0.287 190 L C -0.399 176.496 176.870 0.042 0.000 1.072 190 L CA 0.499 55.365 54.840 0.043 0.000 0.819 190 L CB 0.173 42.274 42.059 0.069 0.000 1.176 190 L HN 0.817 nan 8.230 nan 0.000 0.435 191 L N 3.056 124.265 121.223 -0.023 0.000 2.286 191 L HA 0.309 4.651 4.340 0.002 0.000 0.203 191 L C 0.486 177.346 176.870 -0.017 0.000 1.068 191 L CA 0.572 55.433 54.840 0.035 0.000 0.811 191 L CB -0.047 42.105 42.059 0.155 0.000 0.989 191 L HN 0.823 nan 8.230 nan 0.000 0.467 192 S N -1.474 114.220 115.700 -0.010 0.000 2.547 192 S HA 0.640 5.111 4.470 0.002 0.000 0.270 192 S C -1.008 173.635 174.600 0.071 0.000 1.150 192 S CA -0.819 57.386 58.200 0.009 0.000 0.850 192 S CB 2.306 65.495 63.200 -0.019 0.000 1.118 192 S HN -0.197 nan 8.310 nan 0.000 0.461 193 V N 2.648 122.673 119.914 0.185 0.000 2.540 193 V HA 0.722 4.844 4.120 0.002 0.000 0.302 193 V C -0.452 175.774 176.094 0.220 0.000 1.035 193 V CA -0.481 61.970 62.300 0.251 0.000 0.873 193 V CB 1.298 33.343 31.823 0.371 0.000 0.992 193 V HN 1.040 nan 8.190 nan 0.000 0.428 194 Q N 2.168 122.025 119.800 0.095 0.000 2.456 194 Q HA 0.822 5.163 4.340 0.002 0.000 0.283 194 Q C -1.265 174.473 176.000 -0.437 0.000 1.084 194 Q CA -0.732 54.976 55.803 -0.159 0.000 0.801 194 Q CB 2.793 31.448 28.738 -0.139 0.000 1.434 194 Q HN 0.524 nan 8.270 nan 0.000 0.419 195 T N -0.821 113.178 114.554 -0.924 0.000 2.883 195 T HA 0.851 5.202 4.350 0.002 0.000 0.301 195 T C -0.719 173.294 174.700 -1.145 0.000 1.158 195 T CA 0.370 61.700 62.100 -1.283 0.000 1.007 195 T CB 1.823 69.256 68.868 -2.391 0.000 1.186 195 T HN 1.057 nan 8.240 nan 0.000 0.499 196 G N 1.483 109.682 108.800 -1.002 0.000 2.452 196 G HA2 0.432 4.393 3.960 0.002 0.000 0.224 196 G HA3 0.432 4.393 3.960 0.002 0.000 0.224 196 G C -2.200 172.302 174.900 -0.664 0.000 1.208 196 G CA -0.669 43.933 45.100 -0.830 0.000 0.946 196 G HN 0.620 nan 8.290 nan 0.000 0.481 197 F N 1.430 121.503 119.950 0.204 0.000 2.536 197 F HA 0.491 5.019 4.527 0.002 0.000 0.322 197 F C 0.093 176.110 175.800 0.360 0.000 1.144 197 F CA -0.741 57.432 58.000 0.289 0.000 0.924 197 F CB 2.292 41.386 39.000 0.157 0.000 1.181 197 F HN 0.235 nan 8.300 nan 0.000 0.438 198 E N 4.646 125.092 120.200 0.409 0.000 2.217 198 E HA 0.286 4.638 4.350 0.002 0.000 0.279 198 E C -0.727 175.940 176.600 0.112 0.000 1.068 198 E CA -0.186 56.292 56.400 0.131 0.000 0.882 198 E CB 0.959 30.582 29.700 -0.128 0.000 1.039 198 E HN 0.518 nan 8.360 nan 0.000 0.418 199 L N 3.619 124.820 121.223 -0.037 0.000 2.307 199 L HA 0.300 4.642 4.340 0.002 0.000 0.282 199 L C 0.194 176.906 176.870 -0.263 0.000 1.051 199 L CA -0.359 54.506 54.840 0.041 0.000 0.804 199 L CB 0.493 42.622 42.059 0.116 0.000 1.197 199 L HN 0.597 nan 8.230 nan 0.000 0.431 200 F N -0.495 119.492 119.950 0.062 0.000 2.537 200 F HA 0.162 4.690 4.527 0.002 0.000 0.275 200 F C 0.831 176.662 175.800 0.052 0.000 0.947 200 F CA 0.035 58.037 58.000 0.002 0.000 1.238 200 F CB 0.512 39.516 39.000 0.007 0.000 1.071 200 F HN 0.283 nan 8.300 nan 0.000 0.749 201 T N 0.549 115.297 114.554 0.324 0.000 2.881 201 T HA 0.561 4.912 4.350 0.002 0.000 0.291 201 T C 0.193 175.024 174.700 0.218 0.000 0.990 201 T CA -0.393 61.838 62.100 0.219 0.000 0.976 201 T CB 1.100 70.061 68.868 0.156 0.000 0.970 201 T HN 0.628 nan 8.240 nan 0.000 0.438 202 G N 2.280 111.168 108.800 0.147 0.000 2.552 202 G HA2 0.179 4.140 3.960 0.002 0.000 0.265 202 G HA3 0.179 4.140 3.960 0.002 0.000 0.265 202 G C 0.659 175.607 174.900 0.080 0.000 1.234 202 G CA 0.628 45.769 45.100 0.068 0.000 0.944 202 G HN 2.024 nan 8.290 nan 0.000 0.568 203 G N -2.171 106.627 108.800 -0.002 0.000 2.367 203 G HA2 0.393 4.354 3.960 0.002 0.000 0.181 203 G HA3 0.393 4.354 3.960 0.002 0.000 0.181 203 G C 0.924 175.673 174.900 -0.251 0.000 1.000 203 G CA 1.100 46.107 45.100 -0.155 0.000 0.693 203 G HN 2.543 nan 8.290 nan 0.000 0.480 204 A N 0.375 123.094 122.820 -0.169 0.000 2.567 204 A HA 0.575 4.896 4.320 0.002 0.000 0.240 204 A C 1.928 179.393 177.584 -0.199 0.000 1.053 204 A CA 2.337 54.275 52.037 -0.166 0.000 0.755 204 A CB -0.162 18.766 19.000 -0.120 0.000 0.978 204 A HN 2.392 nan 8.150 nan 0.000 0.507 205 G N 1.300 109.973 108.800 -0.211 0.000 2.238 205 G HA2 -0.177 3.784 3.960 0.002 0.000 0.217 205 G HA3 -0.177 3.784 3.960 0.002 0.000 0.217 205 G C 0.209 174.915 174.900 -0.323 0.000 0.996 205 G CA 0.001 44.971 45.100 -0.217 0.000 0.632 205 G HN 0.813 nan 8.290 nan 0.000 0.503 206 L N 0.912 121.830 121.223 -0.509 0.000 2.485 206 L HA 0.530 4.871 4.340 0.002 0.000 0.275 206 L C 0.985 177.506 176.870 -0.581 0.000 1.207 206 L CA 0.051 54.411 54.840 -0.800 0.000 0.855 206 L CB 0.765 41.956 42.059 -1.447 0.000 1.114 206 L HN 0.312 nan 8.230 nan 0.000 0.485 207 R N 1.328 121.539 120.500 -0.481 0.000 2.621 207 R HA 0.423 4.764 4.340 0.002 0.000 0.284 207 R C -1.279 174.939 176.300 -0.138 0.000 0.998 207 R CA -0.392 55.549 56.100 -0.265 0.000 0.895 207 R CB 2.081 32.260 30.300 -0.201 0.000 1.195 207 R HN 0.601 nan 8.270 nan 0.000 0.450 208 S N 2.166 117.682 115.700 -0.308 0.000 2.449 208 S HA 0.821 5.293 4.470 0.002 0.000 0.310 208 S C -1.374 173.132 174.600 -0.157 0.000 1.096 208 S CA -0.297 57.765 58.200 -0.230 0.000 1.095 208 S CB 1.416 64.172 63.200 -0.741 0.000 1.007 208 S HN 0.692 nan 8.310 nan 0.000 0.474 209 A N 3.634 126.423 122.820 -0.051 0.000 2.539 209 A HA 0.735 5.057 4.320 0.002 0.000 0.296 209 A C -0.714 176.951 177.584 0.134 0.000 1.073 209 A CA -0.636 51.414 52.037 0.022 0.000 0.700 209 A CB 0.837 19.811 19.000 -0.043 0.000 1.296 209 A HN 0.797 nan 8.150 nan 0.000 0.405 210 D N -0.772 119.721 120.400 0.155 0.000 2.746 210 D HA -0.164 4.477 4.640 0.002 0.000 0.236 210 D C -0.552 175.896 176.300 0.248 0.000 1.129 210 D CA 1.394 55.487 54.000 0.156 0.000 0.691 210 D CB -1.352 39.502 40.800 0.090 0.000 1.077 210 D HN 0.540 nan 8.370 nan 0.000 0.432 211 F N 1.750 121.765 119.950 0.108 0.000 2.427 211 F HA 0.421 4.949 4.527 0.002 0.000 0.352 211 F C 0.504 176.232 175.800 -0.121 0.000 1.100 211 F CA -0.359 57.647 58.000 0.010 0.000 1.191 211 F CB 0.922 39.811 39.000 -0.185 0.000 1.128 211 F HN -0.008 nan 8.300 nan 0.000 0.533 212 S N 4.865 120.062 115.700 -0.838 0.000 2.541 212 S HA 0.844 5.315 4.470 0.002 0.000 0.271 212 S C -1.778 172.311 174.600 -0.852 0.000 1.133 212 S CA -0.842 56.921 58.200 -0.729 0.000 0.876 212 S CB 1.531 64.599 63.200 -0.221 0.000 1.105 212 S HN 0.560 nan 8.310 nan 0.000 0.470 213 V N 2.057 121.587 119.914 -0.641 0.000 2.709 213 V HA 0.797 4.918 4.120 0.002 0.000 0.308 213 V C -0.303 175.528 176.094 -0.438 0.000 1.062 213 V CA -0.401 61.606 62.300 -0.490 0.000 0.901 213 V CB 2.077 33.625 31.823 -0.459 0.000 1.003 213 V HN 1.184 nan 8.190 nan 0.000 0.425 214 T N 1.093 115.497 114.554 -0.250 0.000 2.812 214 T HA 0.782 5.133 4.350 0.002 0.000 0.282 214 T C -0.924 173.738 174.700 -0.064 0.000 0.990 214 T CA -0.727 61.273 62.100 -0.166 0.000 0.960 214 T CB 1.604 70.416 68.868 -0.092 0.000 0.948 214 T HN 0.320 nan 8.240 nan 0.000 0.438 215 V N 3.915 123.833 119.914 0.006 0.000 2.376 215 V HA 0.434 4.555 4.120 0.002 0.000 0.287 215 V C -0.137 176.007 176.094 0.084 0.000 1.015 215 V CA -0.622 61.737 62.300 0.097 0.000 0.834 215 V CB 1.171 33.131 31.823 0.229 0.000 1.001 215 V HN 0.949 nan 8.190 nan 0.000 0.428 216 Q N 0.000 119.838 119.800 0.063 0.000 2.315 216 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 216 Q CA 0.000 55.835 55.803 0.053 0.000 1.022 216 Q CB 0.000 28.758 28.738 0.034 0.000 1.108 216 Q HN 0.000 nan 8.270 nan 0.000 0.481