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_B 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 0.000 174.621 174.600 0.036 0.000 1.055 1 S CA 0.000 58.218 58.200 0.029 0.000 1.107 1 S CB 0.000 63.215 63.200 0.025 0.000 0.593 2 T N -1.189 113.385 114.554 0.032 0.000 2.912 2 T HA 0.867 5.218 4.350 0.001 0.000 0.288 2 T C -0.062 174.655 174.700 0.029 0.000 1.030 2 T CA -0.414 61.708 62.100 0.037 0.000 1.020 2 T CB 1.101 69.992 68.868 0.038 0.000 1.056 2 T HN 2.059 nan 8.240 nan 0.000 0.480 3 V N -0.700 119.232 119.914 0.031 0.000 2.823 3 V HA 0.737 4.858 4.120 0.001 0.000 0.312 3 V C -0.608 175.496 176.094 0.016 0.000 1.072 3 V CA -1.114 61.198 62.300 0.020 0.000 0.937 3 V CB 1.705 33.538 31.823 0.017 0.000 1.013 3 V HN 1.147 nan 8.190 nan 0.000 0.430 4 E N 2.953 123.156 120.200 0.006 0.000 2.134 4 E HA 0.598 4.948 4.350 0.001 0.000 0.278 4 E C -1.343 175.250 176.600 -0.012 0.000 0.959 4 E CA -0.703 55.697 56.400 -0.002 0.000 0.783 4 E CB 1.474 31.171 29.700 -0.006 0.000 1.095 4 E HN 0.796 nan 8.360 nan 0.000 0.399 5 L N 4.949 126.159 121.223 -0.021 0.000 2.287 5 L HA 0.364 4.705 4.340 0.001 0.000 0.287 5 L C -0.028 176.817 176.870 -0.041 0.000 1.022 5 L CA -0.806 54.015 54.840 -0.032 0.000 0.814 5 L CB 1.309 43.343 42.059 -0.043 0.000 1.217 5 L HN 0.779 nan 8.230 nan 0.000 0.420 6 c N 1.305 119.878 118.600 -0.044 0.000 3.559 6 c HA 0.235 4.806 4.570 0.001 0.000 0.314 6 c C 1.384 175.429 174.090 -0.076 0.000 1.419 6 c CA -0.576 55.719 56.329 -0.057 0.000 1.775 6 c CB 0.246 42.723 42.510 -0.054 0.000 2.430 6 c HN 0.935 nan 8.230 nan 0.000 0.686 7 G N 0.384 109.141 108.800 -0.071 0.000 2.442 7 G HA2 0.276 4.237 3.960 0.001 0.000 0.249 7 G HA3 0.276 4.237 3.960 0.001 0.000 0.249 7 G C 0.709 175.524 174.900 -0.141 0.000 1.263 7 G CA 0.059 45.098 45.100 -0.101 0.000 0.846 7 G HN 0.522 nan 8.290 nan 0.000 0.555 8 Q N 1.093 120.719 119.800 -0.290 0.000 2.133 8 Q HA -0.141 4.200 4.340 0.001 0.000 0.208 8 Q C 0.631 176.444 176.000 -0.311 0.000 0.991 8 Q CA 1.801 57.328 55.803 -0.461 0.000 0.867 8 Q CB -0.031 28.133 28.738 -0.957 0.000 0.911 8 Q HN 0.731 nan 8.270 nan 0.000 0.417 9 W N 1.326 122.620 121.300 -0.009 0.000 2.771 9 W HA 0.317 4.977 4.660 0.000 0.000 0.412 9 W C -0.823 175.682 176.519 -0.024 0.000 0.965 9 W CA -1.060 56.277 57.345 -0.014 0.000 2.045 9 W CB -0.012 29.440 29.460 -0.013 0.000 1.176 9 W HN 0.034 nan 8.180 nan 0.000 0.634 10 D N 1.432 121.903 120.400 0.118 0.000 2.443 10 D HA 0.197 4.837 4.640 0.001 0.000 0.239 10 D C 0.930 177.252 176.300 0.036 0.000 1.136 10 D CA 1.239 55.274 54.000 0.058 0.000 0.879 10 D CB 1.382 42.185 40.800 0.006 0.000 1.195 10 D HN -0.084 nan 8.370 nan 0.000 0.443 11 T N -0.854 113.715 114.554 0.024 0.000 2.900 11 T HA 0.766 5.117 4.350 0.001 0.000 0.303 11 T C -0.585 174.116 174.700 0.002 0.000 1.142 11 T CA -1.100 61.001 62.100 0.002 0.000 1.007 11 T CB 2.361 71.238 68.868 0.014 0.000 1.156 11 T HN 0.217 nan 8.240 nan 0.000 0.490 12 R N 0.425 120.923 120.500 -0.003 0.000 2.548 12 R HA 0.628 4.968 4.340 0.001 0.000 0.280 12 R C -0.818 175.501 176.300 0.032 0.000 1.061 12 R CA -0.324 55.784 56.100 0.014 0.000 0.915 12 R CB 2.057 32.365 30.300 0.013 0.000 1.210 12 R HN 0.887 nan 8.270 nan 0.000 0.442 13 T N 3.228 117.805 114.554 0.038 0.000 2.851 13 T HA 0.447 4.797 4.350 0.001 0.000 0.298 13 T C -0.261 174.482 174.700 0.071 0.000 0.977 13 T CA -0.110 62.023 62.100 0.054 0.000 1.126 13 T CB 0.391 69.281 68.868 0.036 0.000 0.916 13 T HN 0.395 nan 8.240 nan 0.000 0.529 14 V N 0.412 120.391 119.914 0.108 0.000 3.141 14 V HA 0.913 5.033 4.120 0.001 0.000 0.312 14 V C 0.272 176.448 176.094 0.135 0.000 1.157 14 V CA -0.933 61.445 62.300 0.131 0.000 1.041 14 V CB 0.965 32.893 31.823 0.175 0.000 1.071 14 V HN 1.223 nan 8.190 nan 0.000 0.441 15 A N 0.472 123.372 122.820 0.134 0.000 2.687 15 A HA 0.224 4.545 4.320 0.001 0.000 0.299 15 A C 2.044 179.640 177.584 0.020 0.000 1.497 15 A CA 1.605 53.705 52.037 0.104 0.000 0.751 15 A CB -1.786 17.331 19.000 0.195 0.000 1.048 15 A HN 3.229 nan 8.150 nan 0.000 0.464 16 G N -2.039 106.777 108.800 0.026 0.000 2.184 16 G HA2 0.222 4.183 3.960 0.001 0.000 0.264 16 G HA3 0.222 4.183 3.960 0.001 0.000 0.264 16 G C 1.122 176.020 174.900 -0.003 0.000 0.975 16 G CA 1.087 46.191 45.100 0.007 0.000 0.642 16 G HN 3.009 nan 8.290 nan 0.000 0.536 17 G N -1.101 107.697 108.800 -0.003 0.000 2.192 17 G HA2 -0.162 3.799 3.960 0.001 0.000 0.193 17 G HA3 -0.162 3.799 3.960 0.001 0.000 0.193 17 G C 0.803 175.685 174.900 -0.030 0.000 0.999 17 G CA 1.100 46.199 45.100 -0.002 0.000 0.659 17 G HN 0.969 nan 8.290 nan 0.000 0.503 18 R N -0.903 119.523 120.500 -0.124 0.000 2.115 18 R HA 0.197 4.538 4.340 0.001 0.000 0.226 18 R C 0.338 176.483 176.300 -0.257 0.000 1.100 18 R CA 1.138 57.072 56.100 -0.276 0.000 0.980 18 R CB -0.040 29.900 30.300 -0.600 0.000 0.875 18 R HN 0.406 nan 8.270 nan 0.000 0.445 19 Y N -1.680 118.745 120.300 0.209 0.000 2.602 19 Y HA 0.415 4.958 4.550 -0.011 0.000 0.342 19 Y C -0.274 175.692 175.900 0.111 0.000 1.029 19 Y CA -1.119 57.108 58.100 0.211 0.000 1.080 19 Y CB 2.027 40.635 38.460 0.247 0.000 1.284 19 Y HN -0.303 nan 8.280 nan 0.000 0.485 20 T N 1.676 116.382 114.554 0.255 0.000 2.848 20 T HA 0.582 4.932 4.350 0.001 0.000 0.285 20 T C -1.176 173.548 174.700 0.039 0.000 0.995 20 T CA -0.608 61.558 62.100 0.110 0.000 0.970 20 T CB 1.183 70.088 68.868 0.062 0.000 0.976 20 T HN 0.328 nan 8.240 nan 0.000 0.441 21 V N 3.361 123.271 119.914 -0.007 0.000 2.398 21 V HA 0.618 4.738 4.120 0.001 0.000 0.286 21 V C -0.101 175.897 176.094 -0.160 0.000 1.026 21 V CA -0.573 61.651 62.300 -0.126 0.000 0.868 21 V CB 1.728 33.480 31.823 -0.118 0.000 0.982 21 V HN 0.977 nan 8.190 nan 0.000 0.443 22 S N 3.086 118.647 115.700 -0.231 0.000 2.526 22 S HA 0.363 4.834 4.470 0.001 0.000 0.293 22 S C 0.744 175.217 174.600 -0.211 0.000 1.092 22 S CA -0.633 57.472 58.200 -0.159 0.000 0.980 22 S CB 1.819 64.974 63.200 -0.076 0.000 1.048 22 S HN 0.738 nan 8.310 nan 0.000 0.483 23 N N 2.074 120.704 118.700 -0.116 0.000 2.106 23 N HA -0.077 4.664 4.740 0.001 0.000 0.188 23 N C 0.381 175.886 175.510 -0.009 0.000 1.029 23 N CA 1.046 54.041 53.050 -0.090 0.000 0.848 23 N CB -0.482 37.976 38.487 -0.048 0.000 1.007 23 N HN 0.759 nan 8.380 nan 0.000 0.423 24 N N -0.654 118.099 118.700 0.088 0.000 2.714 24 N HA -0.166 4.574 4.740 0.001 0.000 0.253 24 N C -1.480 174.179 175.510 0.248 0.000 1.024 24 N CA 0.289 53.468 53.050 0.215 0.000 0.726 24 N CB -1.238 37.349 38.487 0.167 0.000 0.908 24 N HN -0.008 nan 8.380 nan 0.000 0.542 25 V N 3.125 123.132 119.914 0.155 0.000 2.223 25 V HA 0.096 4.216 4.120 0.001 0.000 0.249 25 V C 1.631 177.792 176.094 0.111 0.000 1.233 25 V CA 0.088 62.400 62.300 0.020 0.000 1.131 25 V CB -0.771 31.029 31.823 -0.038 0.000 1.298 25 V HN 0.600 nan 8.190 nan 0.000 0.498 26 W N 2.326 123.664 121.300 0.063 0.000 2.872 26 W HA 0.314 4.974 4.660 0.001 0.000 0.266 26 W C 0.959 177.503 176.519 0.041 0.000 1.276 26 W CA 0.471 57.885 57.345 0.115 0.000 1.471 26 W CB 0.048 29.542 29.460 0.057 0.000 1.071 26 W HN 0.562 nan 8.180 nan 0.000 0.619 27 G N 0.974 109.328 108.800 -0.743 0.000 3.502 27 G HA2 0.470 4.431 3.960 0.001 0.000 0.267 27 G HA3 0.470 4.431 3.960 0.001 0.000 0.267 27 G C -0.008 174.654 174.900 -0.396 0.000 1.090 27 G CA 0.468 45.108 45.100 -0.767 0.000 0.795 27 G HN 0.354 nan 8.290 nan 0.000 0.535 28 A N -0.513 122.157 122.820 -0.250 0.000 2.566 28 A HA 0.657 4.978 4.320 0.001 0.000 0.290 28 A C -0.248 177.285 177.584 -0.085 0.000 1.071 28 A CA -0.525 51.423 52.037 -0.148 0.000 0.658 28 A CB 0.472 19.373 19.000 -0.165 0.000 1.285 28 A HN 0.021 nan 8.150 nan 0.000 0.427 29 E N 0.278 120.447 120.200 -0.052 0.000 2.538 29 E HA 0.117 4.467 4.350 0.001 0.000 0.207 29 E C 0.049 176.622 176.600 -0.044 0.000 1.002 29 E CA 0.453 56.814 56.400 -0.065 0.000 0.952 29 E CB 0.596 30.262 29.700 -0.058 0.000 1.031 29 E HN 0.793 nan 8.360 nan 0.000 0.476 30 T N -0.066 114.497 114.554 0.016 0.000 2.898 30 T HA 0.422 4.772 4.350 0.001 0.000 0.301 30 T C 0.524 175.204 174.700 -0.032 0.000 1.049 30 T CA -0.680 61.430 62.100 0.017 0.000 1.095 30 T CB 1.579 70.504 68.868 0.095 0.000 0.976 30 T HN 0.066 nan 8.240 nan 0.000 0.539 31 A N 1.601 124.346 122.820 -0.125 0.000 2.425 31 A HA 0.505 4.826 4.320 0.001 0.000 0.249 31 A C 0.230 177.674 177.584 -0.233 0.000 1.084 31 A CA -0.507 51.442 52.037 -0.147 0.000 0.781 31 A CB 0.151 19.074 19.000 -0.129 0.000 1.019 31 A HN 0.937 nan 8.150 nan 0.000 0.490 32 Q N 0.715 120.432 119.800 -0.139 0.000 2.320 32 Q HA 0.522 4.863 4.340 0.001 0.000 0.272 32 Q C -2.042 173.914 176.000 -0.073 0.000 1.023 32 Q CA -0.581 55.152 55.803 -0.117 0.000 0.855 32 Q CB 1.948 30.688 28.738 0.003 0.000 1.367 32 Q HN 0.813 nan 8.270 nan 0.000 0.406 33 c N 4.116 122.678 118.600 -0.065 0.000 2.563 33 c HA 0.780 5.351 4.570 0.001 0.000 0.314 33 c C -0.381 173.693 174.090 -0.027 0.000 1.199 33 c CA -0.691 55.610 56.329 -0.047 0.000 1.564 33 c CB 0.624 43.107 42.510 -0.045 0.000 2.173 33 c HN 0.800 nan 8.230 nan 0.000 0.485 34 I N -0.422 120.133 120.570 -0.025 0.000 2.646 34 I HA 0.704 4.874 4.170 0.001 0.000 0.299 34 I C -0.622 175.508 176.117 0.023 0.000 1.036 34 I CA -0.414 60.892 61.300 0.010 0.000 1.074 34 I CB 1.801 39.769 38.000 -0.054 0.000 1.258 34 I HN 0.658 nan 8.210 nan 0.000 0.430 35 E N 4.293 124.537 120.200 0.074 0.000 2.129 35 E HA 0.561 4.911 4.350 0.001 0.000 0.268 35 E C -1.677 174.995 176.600 0.120 0.000 0.900 35 E CA -0.721 55.719 56.400 0.067 0.000 0.755 35 E CB 2.010 31.739 29.700 0.048 0.000 1.117 35 E HN 0.608 nan 8.360 nan 0.000 0.410 36 V N 3.324 123.295 119.914 0.095 0.000 2.448 36 V HA 0.471 4.592 4.120 0.001 0.000 0.295 36 V C 0.593 176.749 176.094 0.103 0.000 1.025 36 V CA -0.850 61.528 62.300 0.130 0.000 0.859 36 V CB 1.730 33.602 31.823 0.081 0.000 0.988 36 V HN 0.786 nan 8.190 nan 0.000 0.431 37 G N 3.396 112.268 108.800 0.119 0.000 2.360 37 G HA2 0.404 4.365 3.960 0.001 0.000 0.279 37 G HA3 0.404 4.365 3.960 0.001 0.000 0.279 37 G C 0.698 175.659 174.900 0.102 0.000 1.189 37 G CA -0.385 44.773 45.100 0.096 0.000 0.941 37 G HN 0.779 nan 8.290 nan 0.000 0.445 38 L N 1.606 122.877 121.223 0.080 0.000 2.275 38 L HA -0.021 4.319 4.340 0.001 0.000 0.215 38 L C 2.271 179.195 176.870 0.089 0.000 1.119 38 L CA 0.809 55.696 54.840 0.079 0.000 0.790 38 L CB 0.047 42.140 42.059 0.057 0.000 0.919 38 L HN 0.445 nan 8.230 nan 0.000 0.443 39 E N -0.898 119.355 120.200 0.088 0.000 2.364 39 E HA -0.030 4.320 4.350 0.001 0.000 0.196 39 E C 2.015 178.688 176.600 0.122 0.000 0.990 39 E CA 1.337 57.791 56.400 0.089 0.000 0.886 39 E CB 0.354 30.095 29.700 0.067 0.000 0.866 39 E HN 0.516 nan 8.360 nan 0.000 0.493 40 T N -3.920 110.715 114.554 0.137 0.000 3.000 40 T HA 0.286 4.637 4.350 0.001 0.000 0.248 40 T C 1.609 176.441 174.700 0.220 0.000 1.034 40 T CA 0.706 62.905 62.100 0.165 0.000 1.060 40 T CB 0.671 69.615 68.868 0.127 0.000 0.983 40 T HN 0.150 nan 8.240 nan 0.000 0.482 41 G N 2.006 110.931 108.800 0.209 0.000 2.162 41 G HA2 -0.275 3.686 3.960 0.001 0.000 0.260 41 G HA3 -0.275 3.686 3.960 0.001 0.000 0.260 41 G C -0.116 174.930 174.900 0.243 0.000 0.976 41 G CA 0.014 45.254 45.100 0.232 0.000 0.655 41 G HN 0.706 nan 8.290 nan 0.000 0.533 42 N N 0.133 118.945 118.700 0.187 0.000 2.458 42 N HA 0.501 5.242 4.740 0.001 0.000 0.258 42 N C -0.163 175.472 175.510 0.209 0.000 1.219 42 N CA 0.858 53.990 53.050 0.136 0.000 0.902 42 N CB 0.214 38.750 38.487 0.082 0.000 1.076 42 N HN 0.592 nan 8.380 nan 0.000 0.455 43 F N -1.370 118.625 119.950 0.075 0.000 2.619 43 F HA 0.560 5.085 4.527 -0.002 0.000 0.308 43 F C -1.043 174.787 175.800 0.050 0.000 1.097 43 F CA -0.901 57.131 58.000 0.054 0.000 0.953 43 F CB 1.274 40.299 39.000 0.043 0.000 1.287 43 F HN 0.083 nan 8.300 nan 0.000 0.446 44 T N 3.984 118.676 114.554 0.231 0.000 2.841 44 T HA 0.540 4.890 4.350 0.001 0.000 0.283 44 T C -0.243 174.549 174.700 0.152 0.000 1.000 44 T CA -0.496 61.658 62.100 0.089 0.000 0.977 44 T CB 1.479 70.350 68.868 0.006 0.000 0.979 44 T HN 0.601 nan 8.240 nan 0.000 0.446 45 I N 3.640 124.251 120.570 0.069 0.000 2.363 45 I HA 0.129 4.300 4.170 0.001 0.000 0.292 45 I C 1.792 177.883 176.117 -0.043 0.000 1.075 45 I CA -0.195 61.119 61.300 0.025 0.000 1.333 45 I CB 0.825 38.797 38.000 -0.045 0.000 1.415 45 I HN 0.838 nan 8.210 nan 0.000 0.502 46 T N 3.168 117.706 114.554 -0.027 0.000 3.039 46 T HA 0.220 4.571 4.350 0.001 0.000 0.250 46 T C 0.916 175.580 174.700 -0.060 0.000 1.052 46 T CA 0.084 62.158 62.100 -0.043 0.000 1.125 46 T CB 0.333 69.185 68.868 -0.026 0.000 0.908 46 T HN 0.410 nan 8.240 nan 0.000 0.473 47 R N 0.733 121.192 120.500 -0.069 0.000 2.621 47 R HA 0.759 5.100 4.340 0.001 0.000 0.284 47 R C -1.771 174.448 176.300 -0.134 0.000 0.998 47 R CA -0.572 55.471 56.100 -0.095 0.000 0.895 47 R CB 2.389 32.636 30.300 -0.089 0.000 1.195 47 R HN 0.307 nan 8.270 nan 0.000 0.450 48 A N 1.994 124.706 122.820 -0.181 0.000 2.509 48 A HA 0.303 4.623 4.320 0.001 0.000 0.282 48 A C -0.343 177.031 177.584 -0.350 0.000 1.054 48 A CA -0.597 51.242 52.037 -0.330 0.000 0.820 48 A CB 1.064 19.948 19.000 -0.193 0.000 1.333 48 A HN 0.622 nan 8.150 nan 0.000 0.409 49 E N 1.917 121.835 120.200 -0.471 0.000 2.437 49 E HA 0.075 4.426 4.350 0.001 0.000 0.195 49 E C -0.309 176.171 176.600 -0.199 0.000 1.029 49 E CA -0.085 56.158 56.400 -0.262 0.000 0.948 49 E CB -0.104 29.487 29.700 -0.181 0.000 1.082 49 E HN 0.716 nan 8.360 nan 0.000 0.456 50 H N 0.909 119.965 119.070 -0.023 0.000 2.815 50 H HA 0.130 4.686 4.556 0.001 0.000 0.350 50 H C -0.061 175.270 175.328 0.005 0.000 1.080 50 H CA 0.419 56.454 56.048 -0.023 0.000 1.433 50 H CB 0.818 30.561 29.762 -0.030 0.000 1.432 50 H HN -0.049 nan 8.280 nan 0.000 0.592 51 D N 2.080 122.557 120.400 0.130 0.000 3.060 51 D HA 0.098 4.739 4.640 0.001 0.000 0.326 51 D C -0.352 175.989 176.300 0.068 0.000 1.253 51 D CA -0.362 53.689 54.000 0.084 0.000 0.737 51 D CB -0.169 40.659 40.800 0.048 0.000 1.260 51 D HN 0.476 nan 8.370 nan 0.000 0.542 52 N N -0.807 117.941 118.700 0.079 0.000 2.463 52 N HA 0.500 5.240 4.740 0.001 0.000 0.270 52 N C 0.883 176.454 175.510 0.101 0.000 1.205 52 N CA -0.391 52.693 53.050 0.056 0.000 0.974 52 N CB 1.498 39.982 38.487 -0.005 0.000 1.197 52 N HN 0.263 nan 8.380 nan 0.000 0.504 53 G N 0.445 109.297 108.800 0.088 0.000 3.142 53 G HA2 -0.093 3.868 3.960 0.001 0.000 0.178 53 G HA3 -0.093 3.868 3.960 0.001 0.000 0.178 53 G C 0.681 175.664 174.900 0.139 0.000 1.941 53 G CA 0.364 45.516 45.100 0.087 0.000 0.902 53 G HN 0.480 nan 8.290 nan 0.000 0.517 54 N N 0.609 119.379 118.700 0.118 0.000 2.398 54 N HA 0.079 4.820 4.740 0.001 0.000 0.188 54 N C -0.029 175.648 175.510 0.279 0.000 1.122 54 N CA -0.012 53.120 53.050 0.137 0.000 0.866 54 N CB -0.061 38.471 38.487 0.075 0.000 0.970 54 N HN 0.637 nan 8.380 nan 0.000 0.462 55 N N -1.706 117.139 118.700 0.241 0.000 2.361 55 N HA 0.368 5.109 4.740 0.001 0.000 0.302 55 N C -0.810 174.636 175.510 -0.106 0.000 1.074 55 N CA -0.894 52.239 53.050 0.138 0.000 0.850 55 N CB 1.772 40.278 38.487 0.033 0.000 1.228 55 N HN -0.344 nan 8.380 nan 0.000 0.491 56 V N 1.396 121.063 119.914 -0.413 0.000 2.617 56 V HA 0.080 4.201 4.120 0.001 0.000 0.304 56 V C 1.406 176.967 176.094 -0.888 0.000 1.040 56 V CA 0.410 62.161 62.300 -0.915 0.000 1.149 56 V CB 0.278 31.735 31.823 -0.610 0.000 0.914 56 V HN 1.035 nan 8.190 nan 0.000 0.487 57 A N 4.144 126.483 122.820 -0.801 0.000 1.903 57 A HA 0.612 4.933 4.320 0.001 0.000 0.213 57 A C 1.027 178.063 177.584 -0.913 0.000 1.185 57 A CA 1.152 52.718 52.037 -0.785 0.000 0.628 57 A CB 0.023 18.565 19.000 -0.763 0.000 0.830 57 A HN 1.368 nan 8.150 nan 0.000 0.446 58 A N -2.711 119.661 122.820 -0.747 0.000 2.612 58 A HA 0.552 4.873 4.320 0.001 0.000 0.293 58 A C -1.589 175.984 177.584 -0.019 0.000 1.075 58 A CA -0.290 51.505 52.037 -0.404 0.000 0.680 58 A CB 0.533 19.328 19.000 -0.341 0.000 1.279 58 A HN 0.932 nan 8.150 nan 0.000 0.411 59 Y N 2.087 122.429 120.300 0.070 0.000 2.513 59 Y HA 0.444 4.991 4.550 -0.004 0.000 0.341 59 Y C -2.790 173.167 175.900 0.095 0.000 1.075 59 Y CA -2.726 55.450 58.100 0.127 0.000 1.190 59 Y CB 1.393 39.997 38.460 0.240 0.000 1.111 59 Y HN 0.455 nan 8.280 nan 0.000 0.644 60 P HA 0.123 nan 4.420 nan 0.000 0.267 60 P C -1.046 176.005 177.300 -0.416 0.000 1.205 60 P CA 0.490 63.456 63.100 -0.224 0.000 0.765 60 P CB 1.001 32.649 31.700 -0.086 0.000 0.828 61 N N 2.101 120.460 118.700 -0.569 0.000 2.591 61 N HA 0.525 5.265 4.740 0.001 0.000 0.263 61 N C -1.653 173.600 175.510 -0.428 0.000 1.308 61 N CA -1.033 51.670 53.050 -0.579 0.000 0.837 61 N CB 1.266 39.227 38.487 -0.877 0.000 1.548 61 N HN 0.292 nan 8.380 nan 0.000 0.493 62 I N 0.122 120.440 120.570 -0.421 0.000 2.412 62 I HA 0.393 4.563 4.170 0.001 0.000 0.296 62 I C -1.036 174.779 176.117 -0.504 0.000 0.987 62 I CA -0.540 60.506 61.300 -0.423 0.000 1.180 62 I CB 1.426 39.142 38.000 -0.475 0.000 1.340 62 I HN 0.710 nan 8.210 nan 0.000 0.455 63 Q N 6.545 126.246 119.800 -0.166 0.000 2.356 63 Q HA 0.340 4.680 4.340 0.001 0.000 0.270 63 Q C -2.081 174.130 176.000 0.352 0.000 1.058 63 Q CA -0.765 55.055 55.803 0.029 0.000 0.802 63 Q CB 2.380 31.139 28.738 0.034 0.000 1.303 63 Q HN 0.658 nan 8.270 nan 0.000 0.444 64 F N 2.891 123.013 119.950 0.286 0.000 2.375 64 F HA 0.666 5.199 4.527 0.010 0.000 0.361 64 F C -0.888 175.023 175.800 0.186 0.000 1.117 64 F CA -0.744 57.474 58.000 0.363 0.000 1.037 64 F CB 1.104 40.391 39.000 0.479 0.000 1.192 64 F HN 0.620 nan 8.300 nan 0.000 0.452 65 A N 7.223 129.823 122.820 -0.366 0.000 2.320 65 A HA 0.526 4.847 4.320 0.001 0.000 0.287 65 A C -0.205 176.886 177.584 -0.821 0.000 1.181 65 A CA -0.706 51.078 52.037 -0.422 0.000 0.831 65 A CB -0.054 18.804 19.000 -0.236 0.000 1.102 65 A HN 0.611 nan 8.150 nan 0.000 0.513 66 I N 5.043 125.280 120.570 -0.556 0.000 2.662 66 I HA 0.036 4.206 4.170 0.001 0.000 0.285 66 I C -0.951 175.001 176.117 -0.275 0.000 1.161 66 I CA -1.275 59.776 61.300 -0.414 0.000 1.415 66 I CB 0.121 38.051 38.000 -0.116 0.000 1.385 66 I HN 0.553 nan 8.210 nan 0.000 0.552 67 P HA -0.093 nan 4.420 nan 0.000 0.217 67 P C 0.145 177.406 177.300 -0.065 0.000 1.151 67 P CA 1.116 64.144 63.100 -0.120 0.000 0.828 67 P CB 0.565 32.240 31.700 -0.043 0.000 0.788 68 Q N 0.170 119.953 119.800 -0.027 0.000 2.337 68 Q HA 0.385 4.726 4.340 0.001 0.000 0.270 68 Q C -2.556 173.461 176.000 0.027 0.000 1.043 68 Q CA -2.474 53.328 55.803 -0.003 0.000 0.794 68 Q CB 2.012 30.761 28.738 0.018 0.000 1.281 68 Q HN 0.002 nan 8.270 nan 0.000 0.446 69 P HA -0.113 nan 4.420 nan 0.000 0.257 69 P C -0.934 176.509 177.300 0.239 0.000 1.162 69 P CA 0.537 63.697 63.100 0.100 0.000 0.762 69 P CB 0.418 32.120 31.700 0.003 0.000 0.753 70 R N 3.637 124.319 120.500 0.303 0.000 2.502 70 R HA 0.330 4.670 4.340 0.001 0.000 0.300 70 R C 0.534 176.945 176.300 0.184 0.000 0.984 70 R CA -0.826 55.408 56.100 0.224 0.000 0.882 70 R CB 2.109 32.495 30.300 0.143 0.000 1.180 70 R HN 0.489 nan 8.270 nan 0.000 0.444 71 R N 1.037 121.530 120.500 -0.012 0.000 2.594 71 R HA 0.094 4.435 4.340 0.001 0.000 0.272 71 R C 1.365 177.668 176.300 0.005 0.000 1.074 71 R CA -0.327 55.672 56.100 -0.169 0.000 1.105 71 R CB 0.781 30.909 30.300 -0.287 0.000 1.008 71 R HN 0.275 nan 8.270 nan 0.000 0.472 72 V N 2.592 122.538 119.914 0.055 0.000 2.332 72 V HA -0.324 3.797 4.120 0.001 0.000 0.248 72 V C 2.545 178.656 176.094 0.029 0.000 1.055 72 V CA 2.265 64.625 62.300 0.100 0.000 1.038 72 V CB -0.734 31.153 31.823 0.107 0.000 0.651 72 V HN 0.837 nan 8.190 nan 0.000 0.450 73 Q N 0.230 120.019 119.800 -0.019 0.000 2.297 73 Q HA -0.252 4.089 4.340 0.001 0.000 0.208 73 Q C 1.645 177.639 176.000 -0.011 0.000 0.981 73 Q CA 2.059 57.844 55.803 -0.030 0.000 0.876 73 Q CB -0.410 28.297 28.738 -0.051 0.000 0.921 73 Q HN 0.700 nan 8.270 nan 0.000 0.446 74 E N 0.569 120.770 120.200 0.001 0.000 2.478 74 E HA 0.156 4.506 4.350 0.001 0.000 0.194 74 E C -0.083 176.536 176.600 0.032 0.000 1.045 74 E CA -0.259 56.151 56.400 0.015 0.000 0.868 74 E CB 0.278 29.992 29.700 0.022 0.000 0.885 74 E HN 0.353 nan 8.360 nan 0.000 0.505 75 L N 1.023 122.271 121.223 0.042 0.000 2.397 75 L HA 0.075 4.415 4.340 0.001 0.000 0.271 75 L C 1.289 178.180 176.870 0.036 0.000 1.148 75 L CA -0.086 54.786 54.840 0.054 0.000 0.825 75 L CB 1.160 43.266 42.059 0.079 0.000 1.117 75 L HN 0.055 nan 8.230 nan 0.000 0.456 76 S N -0.984 114.737 115.700 0.034 0.000 2.593 76 S HA 0.199 4.670 4.470 0.001 0.000 0.235 76 S C -0.082 174.531 174.600 0.021 0.000 1.059 76 S CA -0.366 57.847 58.200 0.022 0.000 0.953 76 S CB 0.520 63.730 63.200 0.017 0.000 0.897 76 S HN 0.682 nan 8.310 nan 0.000 0.507 77 D N 0.281 120.699 120.400 0.030 0.000 2.861 77 D HA 0.531 5.172 4.640 0.001 0.000 0.216 77 D C -1.826 174.495 176.300 0.035 0.000 1.323 77 D CA -0.221 53.794 54.000 0.026 0.000 0.917 77 D CB 2.280 43.089 40.800 0.017 0.000 1.582 77 D HN 0.085 nan 8.370 nan 0.000 0.576 78 V N 4.416 124.351 119.914 0.035 0.000 2.443 78 V HA 0.648 4.769 4.120 0.001 0.000 0.293 78 V C -0.202 175.900 176.094 0.012 0.000 1.021 78 V CA -0.747 61.575 62.300 0.037 0.000 0.848 78 V CB 1.496 33.359 31.823 0.066 0.000 0.998 78 V HN 0.426 nan 8.190 nan 0.000 0.424 79 R N 1.950 122.443 120.500 -0.012 0.000 2.795 79 R HA 0.842 5.183 4.340 0.001 0.000 0.275 79 R C -0.791 175.471 176.300 -0.064 0.000 0.981 79 R CA -0.617 55.466 56.100 -0.027 0.000 0.917 79 R CB 2.526 32.815 30.300 -0.019 0.000 1.202 79 R HN 0.692 nan 8.270 nan 0.000 0.469 80 T N -0.349 114.168 114.554 -0.061 0.000 2.894 80 T HA 0.536 4.887 4.350 0.001 0.000 0.309 80 T C -1.272 173.437 174.700 0.014 0.000 1.208 80 T CA -0.328 61.728 62.100 -0.074 0.000 1.016 80 T CB 1.590 70.430 68.868 -0.046 0.000 1.192 80 T HN 0.459 nan 8.240 nan 0.000 0.491 81 S N 1.604 117.317 115.700 0.022 0.000 2.548 81 S HA 0.837 5.307 4.470 0.001 0.000 0.286 81 S C -2.020 172.774 174.600 0.323 0.000 1.098 81 S CA -0.700 57.587 58.200 0.145 0.000 0.930 81 S CB 1.550 64.790 63.200 0.067 0.000 1.070 81 S HN 0.693 nan 8.310 nan 0.000 0.480 82 W N 1.409 122.802 121.300 0.155 0.000 3.571 82 W HA 0.534 5.193 4.660 -0.001 0.000 0.294 82 W C -1.707 174.883 176.519 0.118 0.000 1.257 82 W CA -0.265 57.188 57.345 0.180 0.000 1.206 82 W CB 1.067 30.690 29.460 0.272 0.000 1.325 82 W HN 0.497 nan 8.180 nan 0.000 0.546 83 T N 5.946 120.331 114.554 -0.283 0.000 2.841 83 T HA 0.619 4.970 4.350 0.001 0.000 0.285 83 T C -0.682 173.553 174.700 -0.775 0.000 0.991 83 T CA -0.556 61.299 62.100 -0.408 0.000 0.966 83 T CB 0.659 69.430 68.868 -0.161 0.000 0.962 83 T HN 0.458 nan 8.240 nan 0.000 0.438 84 L N 0.879 121.653 121.223 -0.749 0.000 2.334 84 L HA 0.923 5.264 4.340 0.001 0.000 0.273 84 L C -0.215 176.489 176.870 -0.276 0.000 1.013 84 L CA -0.530 53.939 54.840 -0.618 0.000 0.816 84 L CB 1.502 43.126 42.059 -0.726 0.000 1.278 84 L HN 0.357 nan 8.230 nan 0.000 0.431 85 T N 3.015 117.441 114.554 -0.214 0.000 2.821 85 T HA 0.491 4.842 4.350 0.001 0.000 0.307 85 T C -2.482 172.089 174.700 -0.216 0.000 1.034 85 T CA -0.902 61.092 62.100 -0.177 0.000 0.953 85 T CB 0.969 69.735 68.868 -0.169 0.000 0.968 85 T HN 0.576 nan 8.240 nan 0.000 0.462 86 P HA 0.493 nan 4.420 nan 0.000 0.276 86 P C -0.388 176.847 177.300 -0.109 0.000 1.261 86 P CA -0.696 62.353 63.100 -0.085 0.000 0.800 86 P CB 0.842 32.665 31.700 0.205 0.000 1.066 87 I N -3.417 117.121 120.570 -0.054 0.000 3.067 87 I HA 0.571 4.742 4.170 0.001 0.000 0.312 87 I C 0.718 177.005 176.117 0.282 0.000 1.073 87 I CA -0.787 60.533 61.300 0.034 0.000 1.016 87 I CB 1.985 39.915 38.000 -0.117 0.000 1.227 87 I HN 0.291 nan 8.210 nan 0.000 0.456 88 T N -2.155 112.507 114.554 0.179 0.000 3.054 88 T HA 0.218 4.568 4.350 0.001 0.000 0.255 88 T C 0.654 175.446 174.700 0.153 0.000 1.035 88 T CA 0.407 62.606 62.100 0.166 0.000 0.941 88 T CB -0.631 68.290 68.868 0.089 0.000 1.026 88 T HN 0.893 nan 8.240 nan 0.000 0.533 89 T N -1.560 113.107 114.554 0.189 0.000 2.927 89 T HA 0.723 5.074 4.350 0.001 0.000 0.286 89 T C 0.680 175.545 174.700 0.276 0.000 1.040 89 T CA -0.172 62.024 62.100 0.160 0.000 1.010 89 T CB 1.292 70.218 68.868 0.097 0.000 1.177 89 T HN 1.166 nan 8.240 nan 0.000 0.546 90 G N 0.625 109.541 108.800 0.194 0.000 2.760 90 G HA2 -0.050 3.911 3.960 0.001 0.000 0.246 90 G HA3 -0.050 3.911 3.960 0.001 0.000 0.246 90 G C -0.931 174.079 174.900 0.183 0.000 1.359 90 G CA -0.768 44.480 45.100 0.247 0.000 0.861 90 G HN 0.909 nan 8.290 nan 0.000 0.541 91 R N 0.258 120.898 120.500 0.233 0.000 2.483 91 R HA 0.608 4.948 4.340 0.001 0.000 0.303 91 R C -0.209 176.296 176.300 0.342 0.000 0.987 91 R CA -0.453 55.686 56.100 0.064 0.000 0.881 91 R CB 1.589 31.898 30.300 0.014 0.000 1.177 91 R HN 0.934 nan 8.270 nan 0.000 0.451 92 W N 1.524 122.940 121.300 0.192 0.000 3.064 92 W HA 0.289 4.948 4.660 -0.002 0.000 0.328 92 W C -1.810 174.797 176.519 0.147 0.000 1.210 92 W CA -0.936 56.566 57.345 0.263 0.000 1.178 92 W CB 0.413 29.980 29.460 0.178 0.000 1.416 92 W HN 0.522 nan 8.180 nan 0.000 0.568 93 N N 0.946 119.915 118.700 0.447 0.000 2.577 93 N HA 0.764 5.505 4.740 0.001 0.000 0.285 93 N C -1.719 174.145 175.510 0.591 0.000 1.309 93 N CA -0.764 52.421 53.050 0.225 0.000 0.798 93 N CB 1.823 39.968 38.487 -0.569 0.000 1.463 93 N HN 0.733 nan 8.380 nan 0.000 0.518 94 A N -0.605 122.505 122.820 0.483 0.000 2.311 94 A HA 0.867 5.187 4.320 0.001 0.000 0.306 94 A C -1.053 176.712 177.584 0.301 0.000 1.189 94 A CA -0.427 51.906 52.037 0.494 0.000 0.791 94 A CB 0.029 19.412 19.000 0.638 0.000 1.172 94 A HN 1.099 nan 8.150 nan 0.000 0.481 95 A N 2.162 125.053 122.820 0.118 0.000 2.488 95 A HA 0.662 4.982 4.320 0.001 0.000 0.295 95 A C -1.313 176.259 177.584 -0.019 0.000 1.045 95 A CA -0.495 51.585 52.037 0.073 0.000 0.703 95 A CB 0.594 19.465 19.000 -0.215 0.000 1.271 95 A HN 0.687 nan 8.150 nan 0.000 0.400 96 Y N 0.932 121.218 120.300 -0.024 0.000 2.379 96 Y HA 0.414 4.980 4.550 0.026 0.000 0.337 96 Y C 0.424 176.300 175.900 -0.040 0.000 1.238 96 Y CA 1.015 59.067 58.100 -0.081 0.000 1.405 96 Y CB 0.890 39.293 38.460 -0.095 0.000 1.310 96 Y HN 0.658 nan 8.280 nan 0.000 0.569 97 D N 2.586 123.035 120.400 0.081 0.000 2.686 97 D HA 0.413 5.054 4.640 0.001 0.000 0.249 97 D C -1.324 174.855 176.300 -0.203 0.000 1.260 97 D CA -0.306 53.623 54.000 -0.118 0.000 0.910 97 D CB 0.797 41.518 40.800 -0.131 0.000 1.323 97 D HN 0.380 nan 8.370 nan 0.000 0.561 98 I N 3.257 123.655 120.570 -0.287 0.000 2.406 98 I HA 0.417 4.588 4.170 0.001 0.000 0.290 98 I C -0.603 175.239 176.117 -0.458 0.000 0.999 98 I CA -0.846 60.298 61.300 -0.261 0.000 1.124 98 I CB 1.341 39.293 38.000 -0.081 0.000 1.289 98 I HN 0.158 nan 8.210 nan 0.000 0.441 99 F N 5.534 125.360 119.950 -0.207 0.000 2.443 99 F HA 0.610 5.140 4.527 0.004 0.000 0.335 99 F C -0.365 175.202 175.800 -0.390 0.000 1.104 99 F CA -0.488 57.415 58.000 -0.161 0.000 1.013 99 F CB 1.265 40.204 39.000 -0.101 0.000 1.136 99 F HN 0.145 nan 8.300 nan 0.000 0.470 100 F N 1.455 121.539 119.950 0.223 0.000 2.577 100 F HA 0.835 5.356 4.527 -0.010 0.000 0.318 100 F C -0.226 175.553 175.800 -0.034 0.000 1.065 100 F CA -1.063 57.044 58.000 0.178 0.000 0.929 100 F CB 2.077 41.271 39.000 0.325 0.000 1.237 100 F HN 0.527 nan 8.300 nan 0.000 0.468 101 A N 0.468 123.351 122.820 0.105 0.000 2.566 101 A HA 0.695 5.015 4.320 0.001 0.000 0.297 101 A C 0.060 177.557 177.584 -0.145 0.000 1.059 101 A CA -0.120 51.766 52.037 -0.252 0.000 0.691 101 A CB 1.008 19.830 19.000 -0.297 0.000 1.282 101 A HN 1.030 nan 8.150 nan 0.000 0.401 102 A N 1.421 123.941 122.820 -0.499 0.000 1.902 102 A HA -0.032 4.289 4.320 0.001 0.000 0.217 102 A C 0.981 178.686 177.584 0.201 0.000 1.181 102 A CA 1.636 53.608 52.037 -0.108 0.000 0.623 102 A CB -0.282 18.628 19.000 -0.151 0.000 0.818 102 A HN 0.703 nan 8.150 nan 0.000 0.443 103 N N -0.018 118.720 118.700 0.063 0.000 2.457 103 N HA 0.247 4.987 4.740 0.001 0.000 0.250 103 N C -2.286 173.176 175.510 -0.080 0.000 0.982 103 N CA -1.934 51.135 53.050 0.032 0.000 0.941 103 N CB 1.640 40.134 38.487 0.011 0.000 1.120 103 N HN 0.082 nan 8.380 nan 0.000 0.505 104 P HA -0.051 nan 4.420 nan 0.000 0.239 104 P C 0.588 177.696 177.300 -0.320 0.000 1.184 104 P CA 0.613 63.329 63.100 -0.640 0.000 0.760 104 P CB 0.263 31.125 31.700 -1.396 0.000 0.884 105 N N -1.046 117.528 118.700 -0.209 0.000 2.457 105 N HA -0.127 4.614 4.740 0.001 0.000 0.180 105 N C 0.900 176.320 175.510 -0.149 0.000 1.050 105 N CA 0.343 53.293 53.050 -0.165 0.000 0.906 105 N CB -1.454 36.948 38.487 -0.142 0.000 0.968 105 N HN 0.191 nan 8.380 nan 0.000 0.445 106 H N 1.303 120.249 119.070 -0.205 0.000 2.972 106 H HA 0.005 4.562 4.556 0.003 0.000 0.343 106 H C -0.141 175.014 175.328 -0.288 0.000 1.054 106 H CA 0.087 56.002 56.048 -0.221 0.000 1.412 106 H CB 1.173 30.820 29.762 -0.192 0.000 1.385 106 H HN -0.088 nan 8.280 nan 0.000 0.600 107 V N 4.582 124.293 119.914 -0.339 0.000 2.740 107 V HA -0.091 4.029 4.120 0.001 0.000 0.303 107 V C 1.644 177.492 176.094 -0.410 0.000 1.054 107 V CA 0.833 62.832 62.300 -0.502 0.000 1.106 107 V CB 0.899 32.147 31.823 -0.958 0.000 0.957 107 V HN 1.050 nan 8.190 nan 0.000 0.486 108 T N 3.270 117.552 114.554 -0.453 0.000 3.113 108 T HA -0.138 4.212 4.350 0.001 0.000 0.263 108 T C 1.039 175.489 174.700 -0.415 0.000 1.143 108 T CA 1.568 63.483 62.100 -0.308 0.000 1.090 108 T CB -0.516 68.240 68.868 -0.187 0.000 0.922 108 T HN 0.961 nan 8.240 nan 0.000 0.521 109 Y N 1.806 121.848 120.300 -0.430 0.000 2.466 109 Y HA 0.578 5.129 4.550 0.000 0.000 0.272 109 Y C 0.679 175.913 175.900 -1.110 0.000 1.169 109 Y CA -1.360 56.336 58.100 -0.674 0.000 1.285 109 Y CB -0.696 37.535 38.460 -0.383 0.000 1.078 109 Y HN 0.464 nan 8.280 nan 0.000 0.523 110 S N -1.761 113.454 115.700 -0.809 0.000 2.873 110 S HA 0.944 5.415 4.470 0.001 0.000 0.303 110 S C -0.066 174.239 174.600 -0.492 0.000 1.222 110 S CA -0.385 57.435 58.200 -0.634 0.000 0.923 110 S CB 1.651 64.800 63.200 -0.084 0.000 1.286 110 S HN 0.972 nan 8.310 nan 0.000 0.571 111 G N -0.173 108.392 108.800 -0.393 0.000 2.367 111 G HA2 0.293 4.253 3.960 0.001 0.000 0.272 111 G HA3 0.293 4.253 3.960 0.001 0.000 0.272 111 G C -1.003 173.697 174.900 -0.334 0.000 1.271 111 G CA 0.072 44.748 45.100 -0.707 0.000 0.893 111 G HN 0.539 nan 8.290 nan 0.000 0.485 112 D N 0.426 120.590 120.400 -0.392 0.000 2.194 112 D HA 0.349 4.989 4.640 0.001 0.000 0.204 112 D C 1.107 177.339 176.300 -0.114 0.000 0.964 112 D CA 1.705 55.453 54.000 -0.420 0.000 0.846 112 D CB 0.526 40.607 40.800 -1.198 0.000 0.962 112 D HN 0.736 nan 8.370 nan 0.000 0.490 113 A N 0.383 123.256 122.820 0.089 0.000 2.549 113 A HA 0.467 4.787 4.320 0.001 0.000 0.297 113 A C -1.105 176.708 177.584 0.381 0.000 1.061 113 A CA -0.622 51.598 52.037 0.304 0.000 0.690 113 A CB 2.367 21.646 19.000 0.465 0.000 1.287 113 A HN -0.037 nan 8.150 nan 0.000 0.402 114 E N 1.768 122.127 120.200 0.265 0.000 2.199 114 E HA 0.597 4.948 4.350 0.001 0.000 0.265 114 E C -1.927 174.744 176.600 0.117 0.000 0.882 114 E CA -0.495 55.950 56.400 0.076 0.000 0.759 114 E CB 1.468 31.182 29.700 0.024 0.000 1.148 114 E HN 0.657 nan 8.360 nan 0.000 0.412 115 L N 5.845 127.148 121.223 0.132 0.000 2.305 115 L HA 0.518 4.859 4.340 0.001 0.000 0.284 115 L C -0.968 175.974 176.870 0.120 0.000 1.013 115 L CA -0.444 54.528 54.840 0.221 0.000 0.819 115 L CB 0.990 43.285 42.059 0.393 0.000 1.227 115 L HN 0.667 nan 8.230 nan 0.000 0.417 116 M N 6.048 125.760 119.600 0.186 0.000 2.508 116 M HA 0.505 4.985 4.480 0.001 0.000 0.327 116 M C -1.068 175.422 176.300 0.315 0.000 1.160 116 M CA -0.535 54.905 55.300 0.233 0.000 0.980 116 M CB 2.368 35.177 32.600 0.348 0.000 1.693 116 M HN 0.434 nan 8.290 nan 0.000 0.452 117 I N 1.770 122.526 120.570 0.310 0.000 2.448 117 I HA 0.277 4.447 4.170 0.001 0.000 0.281 117 I C -1.477 174.982 176.117 0.569 0.000 1.027 117 I CA -0.414 61.045 61.300 0.265 0.000 1.111 117 I CB 1.092 38.938 38.000 -0.256 0.000 1.236 117 I HN 0.582 nan 8.210 nan 0.000 0.452 118 W N 6.828 128.321 121.300 0.322 0.000 2.335 118 W HA 0.380 5.037 4.660 -0.006 0.000 0.306 118 W C 0.730 177.504 176.519 0.424 0.000 1.216 118 W CA -0.645 56.900 57.345 0.333 0.000 1.237 118 W CB 0.464 30.067 29.460 0.238 0.000 1.243 118 W HN 0.468 nan 8.180 nan 0.000 0.493 119 L N 2.384 123.961 121.223 0.589 0.000 2.408 119 L HA 0.213 4.554 4.340 0.001 0.000 0.215 119 L C 0.593 177.684 176.870 0.367 0.000 1.081 119 L CA 0.605 55.745 54.840 0.500 0.000 0.840 119 L CB -0.021 42.352 42.059 0.523 0.000 1.002 119 L HN 0.449 nan 8.230 nan 0.000 0.468 120 N N -0.336 118.589 118.700 0.375 0.000 2.961 120 N HA 0.344 5.085 4.740 0.001 0.000 0.245 120 N C -1.746 173.890 175.510 0.210 0.000 1.404 120 N CA -0.675 52.552 53.050 0.296 0.000 0.880 120 N CB 1.813 40.523 38.487 0.372 0.000 1.461 120 N HN -0.070 nan 8.380 nan 0.000 0.510 121 K N 0.579 120.931 120.400 -0.081 0.000 2.615 121 K HA 0.398 4.718 4.320 0.001 0.000 0.291 121 K C -2.045 174.032 176.600 -0.871 0.000 1.017 121 K CA -0.988 54.993 56.287 -0.509 0.000 0.882 121 K CB 1.737 34.151 32.500 -0.144 0.000 1.522 121 K HN 0.445 nan 8.250 nan 0.000 0.412 122 N N -0.288 117.687 118.700 -1.207 0.000 2.277 122 N HA 0.500 5.241 4.740 0.001 0.000 0.286 122 N C -0.752 174.448 175.510 -0.517 0.000 1.140 122 N CA 0.594 53.177 53.050 -0.778 0.000 0.799 122 N CB 2.218 40.225 38.487 -0.799 0.000 1.596 122 N HN 1.052 nan 8.380 nan 0.000 0.473 123 G N 1.918 110.553 108.800 -0.276 0.000 2.728 123 G HA2 -0.228 3.732 3.960 0.001 0.000 0.294 123 G HA3 -0.228 3.732 3.960 0.001 0.000 0.294 123 G C -0.533 174.262 174.900 -0.176 0.000 1.342 123 G CA -0.250 44.736 45.100 -0.190 0.000 0.866 123 G HN 0.650 nan 8.290 nan 0.000 0.534 124 D N 0.077 120.386 120.400 -0.152 0.000 2.690 124 D HA 0.353 4.994 4.640 0.001 0.000 0.236 124 D C 1.443 177.638 176.300 -0.176 0.000 1.218 124 D CA 0.508 54.430 54.000 -0.129 0.000 0.829 124 D CB -0.323 40.426 40.800 -0.085 0.000 1.009 124 D HN 1.028 nan 8.370 nan 0.000 0.482 125 V N -1.205 118.558 119.914 -0.251 0.000 2.572 125 V HA 0.375 4.496 4.120 0.001 0.000 0.291 125 V C 0.182 176.223 176.094 -0.089 0.000 1.039 125 V CA -0.331 61.766 62.300 -0.338 0.000 1.055 125 V CB 0.803 32.239 31.823 -0.645 0.000 0.969 125 V HN 0.024 nan 8.190 nan 0.000 0.482 126 M N 5.016 124.538 119.600 -0.129 0.000 2.644 126 M HA 0.589 5.070 4.480 0.001 0.000 0.304 126 M C -2.467 173.635 176.300 -0.330 0.000 1.215 126 M CA -1.833 53.277 55.300 -0.318 0.000 0.871 126 M CB 2.287 34.658 32.600 -0.383 0.000 1.740 126 M HN 0.459 nan 8.290 nan 0.000 0.464 127 P HA 0.192 nan 4.420 nan 0.000 0.271 127 P C -0.899 176.203 177.300 -0.329 0.000 1.244 127 P CA -0.144 62.519 63.100 -0.729 0.000 0.793 127 P CB 0.342 31.245 31.700 -1.328 0.000 0.984 128 I N 0.309 120.833 120.570 -0.077 0.000 2.575 128 I HA 0.390 4.561 4.170 0.001 0.000 0.285 128 I C 1.321 177.463 176.117 0.043 0.000 1.085 128 I CA 1.113 62.417 61.300 0.007 0.000 1.403 128 I CB -0.244 37.785 38.000 0.048 0.000 1.409 128 I HN 0.689 nan 8.210 nan 0.000 0.557 129 G N 4.338 113.196 108.800 0.095 0.000 2.451 129 G HA2 -0.122 3.839 3.960 0.001 0.000 0.208 129 G HA3 -0.122 3.839 3.960 0.001 0.000 0.208 129 G C -0.875 174.195 174.900 0.283 0.000 1.248 129 G CA -0.448 44.726 45.100 0.123 0.000 0.989 129 G HN 0.681 nan 8.290 nan 0.000 0.559 130 S N -0.643 115.167 115.700 0.183 0.000 2.542 130 S HA 0.728 5.199 4.470 0.001 0.000 0.293 130 S C 0.003 174.427 174.600 -0.295 0.000 1.089 130 S CA -0.735 57.467 58.200 0.003 0.000 0.961 130 S CB 2.236 65.422 63.200 -0.023 0.000 1.062 130 S HN 0.785 nan 8.310 nan 0.000 0.483 131 R N 0.844 120.849 120.500 -0.826 0.000 2.442 131 R HA 0.349 4.689 4.340 0.001 0.000 0.291 131 R C -0.035 176.000 176.300 -0.441 0.000 1.069 131 R CA 0.055 55.536 56.100 -1.032 0.000 1.022 131 R CB 0.249 29.865 30.300 -1.141 0.000 0.976 131 R HN 0.565 nan 8.270 nan 0.000 0.443 132 V N 2.565 122.292 119.914 -0.312 0.000 3.473 132 V HA 0.364 4.485 4.120 0.001 0.000 0.253 132 V C -0.031 176.001 176.094 -0.103 0.000 1.340 132 V CA 0.975 63.199 62.300 -0.127 0.000 1.103 132 V CB 0.810 32.632 31.823 -0.003 0.000 0.881 132 V HN 0.908 nan 8.190 nan 0.000 0.451 133 A N -0.938 121.808 122.820 -0.122 0.000 2.515 133 A HA 0.700 5.021 4.320 0.001 0.000 0.292 133 A C -0.853 176.713 177.584 -0.031 0.000 1.065 133 A CA -0.263 51.738 52.037 -0.060 0.000 0.641 133 A CB 1.166 20.156 19.000 -0.017 0.000 1.306 133 A HN -0.011 nan 8.150 nan 0.000 0.441 134 T N 0.171 114.735 114.554 0.017 0.000 2.876 134 T HA 0.686 5.037 4.350 0.001 0.000 0.289 134 T C -1.304 173.462 174.700 0.110 0.000 1.014 134 T CA -0.477 61.669 62.100 0.076 0.000 0.986 134 T CB 1.517 70.414 68.868 0.047 0.000 1.021 134 T HN 1.603 nan 8.240 nan 0.000 0.458 135 V N 2.252 122.284 119.914 0.198 0.000 2.932 135 V HA 0.627 4.748 4.120 0.001 0.000 0.307 135 V C -1.453 174.800 176.094 0.265 0.000 1.147 135 V CA -0.955 61.462 62.300 0.195 0.000 0.951 135 V CB 2.269 34.216 31.823 0.207 0.000 1.031 135 V HN 0.964 nan 8.190 nan 0.000 0.426 136 E N 5.816 126.117 120.200 0.169 0.000 2.115 136 E HA 0.666 5.017 4.350 0.001 0.000 0.282 136 E C -1.650 175.034 176.600 0.139 0.000 0.987 136 E CA -0.089 56.415 56.400 0.174 0.000 0.797 136 E CB 0.976 30.727 29.700 0.085 0.000 1.086 136 E HN 0.633 nan 8.360 nan 0.000 0.397 137 L N 3.541 124.913 121.223 0.248 0.000 2.422 137 L HA 0.645 4.986 4.340 0.001 0.000 0.264 137 L C -0.002 176.921 176.870 0.089 0.000 0.984 137 L CA -1.118 53.682 54.840 -0.066 0.000 0.819 137 L CB 2.059 43.721 42.059 -0.663 0.000 1.330 137 L HN 0.805 nan 8.230 nan 0.000 0.410 138 A N 2.140 124.923 122.820 -0.062 0.000 2.665 138 A HA -0.028 4.292 4.320 0.001 0.000 0.301 138 A C 1.293 178.993 177.584 0.193 0.000 1.509 138 A CA 1.355 53.421 52.037 0.049 0.000 0.789 138 A CB -1.855 17.167 19.000 0.036 0.000 1.024 138 A HN 1.905 nan 8.150 nan 0.000 0.460 139 G N -3.799 105.091 108.800 0.151 0.000 2.176 139 G HA2 0.320 4.281 3.960 0.001 0.000 0.253 139 G HA3 0.320 4.281 3.960 0.001 0.000 0.253 139 G C 0.551 175.525 174.900 0.123 0.000 0.979 139 G CA 1.165 46.341 45.100 0.128 0.000 0.641 139 G HN 2.747 nan 8.290 nan 0.000 0.530 140 A N -1.476 121.453 122.820 0.182 0.000 2.567 140 A HA 0.935 5.256 4.320 0.001 0.000 0.289 140 A C -0.227 177.289 177.584 -0.113 0.000 1.177 140 A CA 0.423 52.440 52.037 -0.034 0.000 0.694 140 A CB 0.942 19.799 19.000 -0.239 0.000 1.292 140 A HN 0.897 nan 8.150 nan 0.000 0.425 141 T N 0.442 114.776 114.554 -0.366 0.000 2.824 141 T HA 0.610 4.961 4.350 0.001 0.000 0.280 141 T C -1.412 173.031 174.700 -0.428 0.000 0.995 141 T CA 0.188 62.162 62.100 -0.211 0.000 1.009 141 T CB 0.433 69.252 68.868 -0.083 0.000 0.955 141 T HN 0.493 nan 8.240 nan 0.000 0.452 142 W N 1.505 122.914 121.300 0.181 0.000 2.957 142 W HA 0.413 5.081 4.660 0.013 0.000 0.336 142 W C -0.339 176.301 176.519 0.201 0.000 1.087 142 W CA -1.094 56.407 57.345 0.259 0.000 1.235 142 W CB 0.877 30.598 29.460 0.435 0.000 1.399 142 W HN 0.645 nan 8.180 nan 0.000 0.480 143 E N 1.049 121.475 120.200 0.376 0.000 2.313 143 E HA 0.486 4.837 4.350 0.001 0.000 0.276 143 E C -0.748 175.999 176.600 0.245 0.000 1.031 143 E CA -0.842 55.699 56.400 0.234 0.000 0.857 143 E CB 1.489 31.301 29.700 0.187 0.000 1.040 143 E HN 0.146 nan 8.360 nan 0.000 0.408 144 V N 3.372 123.303 119.914 0.029 0.000 2.370 144 V HA 0.216 4.337 4.120 0.001 0.000 0.279 144 V C -0.903 175.103 176.094 -0.146 0.000 1.029 144 V CA -0.741 61.486 62.300 -0.122 0.000 0.870 144 V CB -0.230 31.499 31.823 -0.157 0.000 0.984 144 V HN 0.633 nan 8.190 nan 0.000 0.451 145 W N 4.296 125.471 121.300 -0.208 0.000 2.606 145 W HA 0.660 5.319 4.660 -0.002 0.000 0.332 145 W C -0.683 175.775 176.519 -0.101 0.000 1.052 145 W CA -0.632 56.628 57.345 -0.143 0.000 1.223 145 W CB 1.367 30.705 29.460 -0.203 0.000 1.383 145 W HN 0.553 nan 8.180 nan 0.000 0.524 146 Y N 1.891 122.174 120.300 -0.027 0.000 2.457 146 Y HA 0.759 5.308 4.550 -0.001 0.000 0.343 146 Y C -1.082 174.756 175.900 -0.104 0.000 0.994 146 Y CA -1.581 56.399 58.100 -0.201 0.000 1.031 146 Y CB 1.531 39.711 38.460 -0.467 0.000 1.246 146 Y HN 0.533 nan 8.280 nan 0.000 0.449 147 A N 4.557 126.864 122.820 -0.854 0.000 2.381 147 A HA 0.424 4.744 4.320 0.001 0.000 0.299 147 A C -1.711 175.350 177.584 -0.872 0.000 1.049 147 A CA -0.689 50.952 52.037 -0.659 0.000 0.715 147 A CB 0.959 19.806 19.000 -0.255 0.000 1.222 147 A HN 0.664 nan 8.150 nan 0.000 0.428 148 D N 2.629 122.661 120.400 -0.613 0.000 2.500 148 D HA 0.143 4.784 4.640 0.001 0.000 0.219 148 D C -0.265 175.955 176.300 -0.133 0.000 1.137 148 D CA -0.227 53.590 54.000 -0.304 0.000 0.946 148 D CB 0.254 40.992 40.800 -0.103 0.000 1.022 148 D HN 0.506 nan 8.370 nan 0.000 0.518 149 N N 2.469 121.107 118.700 -0.102 0.000 2.920 149 N HA 0.279 5.020 4.740 0.001 0.000 0.310 149 N C 1.113 176.620 175.510 -0.006 0.000 1.384 149 N CA -0.094 52.933 53.050 -0.038 0.000 1.083 149 N CB 0.593 39.066 38.487 -0.023 0.000 1.389 149 N HN 0.437 nan 8.380 nan 0.000 0.521 150 G N 0.908 109.711 108.800 0.004 0.000 3.487 150 G HA2 -0.399 3.561 3.960 0.001 0.000 0.295 150 G HA3 -0.399 3.561 3.960 0.001 0.000 0.295 150 G C 1.077 175.998 174.900 0.034 0.000 1.454 150 G CA 0.911 46.026 45.100 0.024 0.000 1.039 150 G HN 0.914 nan 8.290 nan 0.000 0.624 151 A N 0.063 122.900 122.820 0.028 0.000 2.067 151 A HA 0.544 4.864 4.320 0.001 0.000 0.219 151 A C 1.354 178.954 177.584 0.027 0.000 1.158 151 A CA 2.245 54.299 52.037 0.028 0.000 0.661 151 A CB -0.085 18.929 19.000 0.023 0.000 0.801 151 A HN 1.269 nan 8.150 nan 0.000 0.452 152 M N 0.494 120.114 119.600 0.033 0.000 2.238 152 M HA 0.261 4.742 4.480 0.001 0.000 0.278 152 M C -1.913 174.416 176.300 0.048 0.000 1.040 152 M CA -0.701 54.626 55.300 0.045 0.000 0.969 152 M CB 1.381 34.009 32.600 0.047 0.000 1.694 152 M HN 0.099 nan 8.290 nan 0.000 0.472 153 N N 2.854 121.619 118.700 0.108 0.000 2.513 153 N HA 0.328 5.069 4.740 0.001 0.000 0.268 153 N C -1.133 174.415 175.510 0.063 0.000 1.180 153 N CA -0.012 53.093 53.050 0.092 0.000 0.948 153 N CB 1.283 39.959 38.487 0.314 0.000 1.083 153 N HN 0.403 nan 8.380 nan 0.000 0.455 154 V N 3.673 123.543 119.914 -0.074 0.000 2.407 154 V HA 0.430 4.550 4.120 0.001 0.000 0.291 154 V C -0.115 175.970 176.094 -0.015 0.000 1.018 154 V CA -0.713 61.581 62.300 -0.010 0.000 0.842 154 V CB 0.905 32.718 31.823 -0.017 0.000 0.996 154 V HN 0.405 nan 8.190 nan 0.000 0.426 155 I N 3.585 124.212 120.570 0.096 0.000 2.378 155 I HA 0.563 4.734 4.170 0.001 0.000 0.291 155 I C 0.246 176.420 176.117 0.094 0.000 0.992 155 I CA 0.185 61.547 61.300 0.104 0.000 1.154 155 I CB 1.991 40.114 38.000 0.205 0.000 1.315 155 I HN 0.487 nan 8.210 nan 0.000 0.448 156 S N 5.032 120.732 115.700 0.000 0.000 2.519 156 S HA 0.581 5.052 4.470 0.001 0.000 0.309 156 S C -1.085 173.459 174.600 -0.094 0.000 1.100 156 S CA -0.588 57.603 58.200 -0.014 0.000 1.059 156 S CB 0.677 63.751 63.200 -0.211 0.000 1.008 156 S HN 0.295 nan 8.310 nan 0.000 0.478 157 Y N 1.445 121.830 120.300 0.143 0.000 2.353 157 Y HA 0.461 5.023 4.550 0.019 0.000 0.340 157 Y C -0.099 176.034 175.900 0.388 0.000 0.972 157 Y CA -0.838 57.425 58.100 0.272 0.000 1.157 157 Y CB 0.871 39.430 38.460 0.164 0.000 1.157 157 Y HN 0.328 nan 8.280 nan 0.000 0.495 158 V N 4.959 125.184 119.914 0.518 0.000 2.347 158 V HA 0.380 4.500 4.120 0.001 0.000 0.280 158 V C 0.210 176.612 176.094 0.514 0.000 1.021 158 V CA -1.239 61.314 62.300 0.422 0.000 0.847 158 V CB 1.192 33.056 31.823 0.068 0.000 0.990 158 V HN 0.680 nan 8.190 nan 0.000 0.444 159 R N 2.359 123.123 120.500 0.440 0.000 2.570 159 R HA 0.092 4.432 4.340 0.001 0.000 0.277 159 R C 1.556 177.836 176.300 -0.033 0.000 1.039 159 R CA 0.620 56.648 56.100 -0.119 0.000 1.065 159 R CB 0.924 31.068 30.300 -0.260 0.000 0.964 159 R HN 0.969 nan 8.270 nan 0.000 0.428 160 T N -1.170 113.307 114.554 -0.127 0.000 2.951 160 T HA -0.078 4.273 4.350 0.001 0.000 0.268 160 T C 0.846 175.529 174.700 -0.028 0.000 1.073 160 T CA 1.111 63.191 62.100 -0.035 0.000 1.134 160 T CB -0.125 68.718 68.868 -0.041 0.000 0.884 160 T HN 0.667 nan 8.240 nan 0.000 0.479 161 T N 0.228 114.742 114.554 -0.066 0.000 2.893 161 T HA 0.635 4.986 4.350 0.001 0.000 0.291 161 T C -3.238 171.455 174.700 -0.010 0.000 1.028 161 T CA -2.208 59.876 62.100 -0.027 0.000 0.995 161 T CB 2.369 71.217 68.868 -0.032 0.000 1.051 161 T HN -0.063 nan 8.240 nan 0.000 0.470 162 P HA 0.381 nan 4.420 nan 0.000 0.272 162 P C -0.439 176.902 177.300 0.069 0.000 1.230 162 P CA -0.008 63.137 63.100 0.075 0.000 0.788 162 P CB 0.889 32.639 31.700 0.082 0.000 0.949 163 T N -1.138 113.482 114.554 0.108 0.000 2.864 163 T HA 0.472 4.822 4.350 0.001 0.000 0.299 163 T C 0.623 175.383 174.700 0.100 0.000 1.166 163 T CA -0.211 61.948 62.100 0.097 0.000 1.007 163 T CB 0.885 69.819 68.868 0.109 0.000 1.219 163 T HN 0.488 nan 8.240 nan 0.000 0.506 164 T N -0.800 113.786 114.554 0.054 0.000 3.044 164 T HA 0.429 4.779 4.350 0.001 0.000 0.260 164 T C 0.378 175.042 174.700 -0.061 0.000 1.019 164 T CA 0.320 62.416 62.100 -0.006 0.000 0.921 164 T CB -0.179 68.680 68.868 -0.016 0.000 1.053 164 T HN 0.867 nan 8.240 nan 0.000 0.533 165 S N 0.531 116.241 115.700 0.016 0.000 2.537 165 S HA 0.684 5.155 4.470 0.001 0.000 0.271 165 S C -1.058 173.623 174.600 0.135 0.000 1.148 165 S CA -0.520 57.701 58.200 0.036 0.000 0.868 165 S CB 1.721 64.928 63.200 0.012 0.000 1.115 165 S HN 0.932 nan 8.310 nan 0.000 0.461 166 V N -0.850 119.186 119.914 0.203 0.000 2.823 166 V HA 0.958 5.079 4.120 0.001 0.000 0.312 166 V C -0.681 175.518 176.094 0.175 0.000 1.072 166 V CA -0.477 61.954 62.300 0.219 0.000 0.937 166 V CB 1.601 33.599 31.823 0.293 0.000 1.013 166 V HN 1.000 nan 8.190 nan 0.000 0.430 167 T N 3.281 117.915 114.554 0.134 0.000 2.881 167 T HA 0.482 4.833 4.350 0.001 0.000 0.291 167 T C -0.414 174.334 174.700 0.081 0.000 0.990 167 T CA -0.225 61.932 62.100 0.095 0.000 0.976 167 T CB 0.923 69.835 68.868 0.073 0.000 0.970 167 T HN 0.984 nan 8.240 nan 0.000 0.438 168 E N 1.028 121.263 120.200 0.059 0.000 2.269 168 E HA -0.202 4.149 4.350 0.001 0.000 0.223 168 E C -0.159 176.474 176.600 0.054 0.000 1.244 168 E CA 0.057 56.480 56.400 0.039 0.000 0.713 168 E CB -1.086 28.632 29.700 0.030 0.000 1.178 168 E HN 0.487 nan 8.360 nan 0.000 0.370 169 L N 1.577 122.841 121.223 0.068 0.000 2.455 169 L HA 0.079 4.420 4.340 0.001 0.000 0.272 169 L C 0.506 177.412 176.870 0.060 0.000 1.174 169 L CA 0.406 55.301 54.840 0.092 0.000 0.869 169 L CB 0.672 42.786 42.059 0.092 0.000 1.130 169 L HN -0.041 nan 8.230 nan 0.000 0.474 170 D N 4.559 125.016 120.400 0.094 0.000 2.483 170 D HA 0.077 4.718 4.640 0.001 0.000 0.220 170 D C 1.116 177.490 176.300 0.124 0.000 1.173 170 D CA 0.153 54.189 54.000 0.060 0.000 0.964 170 D CB 0.234 41.042 40.800 0.013 0.000 1.046 170 D HN 0.625 nan 8.370 nan 0.000 0.517 171 L N 2.681 123.953 121.223 0.083 0.000 2.191 171 L HA -0.100 4.241 4.340 0.001 0.000 0.212 171 L C 2.385 179.345 176.870 0.150 0.000 1.103 171 L CA 0.716 55.623 54.840 0.110 0.000 0.769 171 L CB -0.181 41.856 42.059 -0.036 0.000 0.908 171 L HN 0.334 nan 8.230 nan 0.000 0.438 172 K N 0.508 120.953 120.400 0.076 0.000 2.211 172 K HA -0.144 4.177 4.320 0.001 0.000 0.203 172 K C 2.154 178.740 176.600 -0.023 0.000 1.050 172 K CA 1.012 57.326 56.287 0.044 0.000 0.945 172 K CB 0.024 32.541 32.500 0.028 0.000 0.732 172 K HN 0.282 nan 8.250 nan 0.000 0.451 173 A N 0.618 123.382 122.820 -0.093 0.000 1.908 173 A HA -0.151 4.170 4.320 0.001 0.000 0.218 173 A C 1.821 179.172 177.584 -0.388 0.000 1.181 173 A CA 1.320 53.197 52.037 -0.266 0.000 0.627 173 A CB -0.691 18.069 19.000 -0.400 0.000 0.818 173 A HN 0.304 nan 8.150 nan 0.000 0.445 174 F N 0.000 119.753 119.950 -0.329 0.000 2.146 174 F HA -0.057 4.450 4.527 -0.034 0.000 0.298 174 F C 2.169 177.805 175.800 -0.273 0.000 1.096 174 F CA 1.247 58.932 58.000 -0.524 0.000 1.275 174 F CB -0.481 38.097 39.000 -0.704 0.000 1.008 174 F HN 0.103 nan 8.300 nan 0.000 0.480 175 I N 0.080 120.689 120.570 0.065 0.000 2.208 175 I HA -0.292 3.878 4.170 0.001 0.000 0.245 175 I C 1.903 177.998 176.117 -0.035 0.000 1.097 175 I CA 1.395 62.723 61.300 0.048 0.000 1.363 175 I CB -0.548 37.535 38.000 0.138 0.000 1.051 175 I HN 0.084 nan 8.210 nan 0.000 0.413 176 D N 0.547 120.915 120.400 -0.054 0.000 2.144 176 D HA -0.208 4.433 4.640 0.001 0.000 0.199 176 D C 1.739 177.984 176.300 -0.093 0.000 0.984 176 D CA 1.415 55.367 54.000 -0.080 0.000 0.834 176 D CB -0.382 40.369 40.800 -0.082 0.000 0.955 176 D HN 0.398 nan 8.370 nan 0.000 0.465 177 D N 0.174 120.520 120.400 -0.089 0.000 2.117 177 D HA -0.101 4.540 4.640 0.001 0.000 0.197 177 D C 1.949 178.238 176.300 -0.019 0.000 0.987 177 D CA 1.608 55.577 54.000 -0.051 0.000 0.829 177 D CB 0.077 40.863 40.800 -0.024 0.000 0.961 177 D HN 0.095 nan 8.370 nan 0.000 0.460 178 A N -0.282 122.566 122.820 0.047 0.000 1.929 178 A HA -0.036 4.285 4.320 0.001 0.000 0.216 178 A C 2.422 179.923 177.584 -0.139 0.000 1.176 178 A CA 1.116 53.186 52.037 0.054 0.000 0.628 178 A CB -0.652 18.460 19.000 0.187 0.000 0.816 178 A HN 0.218 nan 8.150 nan 0.000 0.444 179 V N 0.089 119.908 119.914 -0.159 0.000 2.287 179 V HA -0.291 3.829 4.120 0.001 0.000 0.248 179 V C 3.074 179.030 176.094 -0.230 0.000 1.053 179 V CA 2.013 64.184 62.300 -0.215 0.000 1.027 179 V CB -1.287 30.424 31.823 -0.188 0.000 0.646 179 V HN 0.603 nan 8.190 nan 0.000 0.447 180 A N 0.018 122.720 122.820 -0.198 0.000 1.940 180 A HA -0.244 4.076 4.320 0.001 0.000 0.219 180 A C 2.305 179.722 177.584 -0.278 0.000 1.176 180 A CA 1.888 53.806 52.037 -0.199 0.000 0.631 180 A CB -0.502 18.406 19.000 -0.152 0.000 0.814 180 A HN 0.565 nan 8.150 nan 0.000 0.446 181 R N -1.589 118.666 120.500 -0.408 0.000 2.307 181 R HA 0.167 4.508 4.340 0.001 0.000 0.199 181 R C 1.288 177.125 176.300 -0.772 0.000 1.000 181 R CA 0.542 56.228 56.100 -0.689 0.000 1.023 181 R CB -0.154 29.467 30.300 -1.132 0.000 0.908 181 R HN 0.737 nan 8.270 nan 0.000 0.473 182 G N 0.192 108.687 108.800 -0.509 0.000 2.141 182 G HA2 -0.275 3.685 3.960 0.001 0.000 0.242 182 G HA3 -0.275 3.685 3.960 0.001 0.000 0.242 182 G C 0.276 175.056 174.900 -0.199 0.000 0.982 182 G CA 0.023 44.924 45.100 -0.332 0.000 0.662 182 G HN 0.289 nan 8.290 nan 0.000 0.527 183 Y N -0.338 119.836 120.300 -0.210 0.000 2.420 183 Y HA 0.477 5.025 4.550 -0.002 0.000 0.292 183 Y C 1.765 177.604 175.900 -0.102 0.000 1.119 183 Y CA -0.304 57.722 58.100 -0.123 0.000 1.229 183 Y CB 0.288 38.685 38.460 -0.105 0.000 1.026 183 Y HN 0.351 nan 8.280 nan 0.000 0.554 184 I N 0.359 120.836 120.570 -0.154 0.000 2.533 184 I HA 0.319 4.490 4.170 0.001 0.000 0.290 184 I C -0.325 175.368 176.117 -0.706 0.000 1.056 184 I CA -0.891 60.147 61.300 -0.436 0.000 1.057 184 I CB 2.207 39.960 38.000 -0.411 0.000 1.240 184 I HN -0.262 nan 8.210 nan 0.000 0.423 185 R N 6.694 126.385 120.500 -1.348 0.000 2.357 185 R HA 0.280 4.621 4.340 0.001 0.000 0.296 185 R C -1.549 174.377 176.300 -0.623 0.000 1.052 185 R CA -1.478 53.999 56.100 -1.039 0.000 0.988 185 R CB 0.991 30.492 30.300 -1.333 0.000 1.025 185 R HN 0.348 nan 8.270 nan 0.000 0.469 186 P HA -0.167 nan 4.420 nan 0.000 0.221 186 P C -0.112 177.101 177.300 -0.145 0.000 1.145 186 P CA 1.344 64.326 63.100 -0.197 0.000 0.795 186 P CB 0.360 31.966 31.700 -0.156 0.000 0.775 187 E N -1.985 118.115 120.200 -0.166 0.000 2.435 187 E HA -0.049 4.302 4.350 0.001 0.000 0.195 187 E C 0.556 177.160 176.600 0.007 0.000 1.029 187 E CA 0.188 56.536 56.400 -0.086 0.000 0.865 187 E CB -0.569 29.118 29.700 -0.022 0.000 0.833 187 E HN 0.277 nan 8.360 nan 0.000 0.510 188 W N 0.776 122.028 121.300 -0.081 0.000 2.150 188 W HA 0.191 4.848 4.660 -0.005 0.000 0.341 188 W C 0.045 176.564 176.519 -0.000 0.000 1.276 188 W CA -1.143 56.215 57.345 0.022 0.000 1.238 188 W CB -0.316 29.224 29.460 0.133 0.000 1.128 188 W HN -0.018 nan 8.180 nan 0.000 0.581 189 Y N 1.873 122.388 120.300 0.357 0.000 2.310 189 Y HA 0.293 4.842 4.550 -0.002 0.000 0.326 189 Y C 0.398 176.436 175.900 0.230 0.000 1.151 189 Y CA -1.061 57.178 58.100 0.232 0.000 1.195 189 Y CB 0.636 39.166 38.460 0.118 0.000 1.210 189 Y HN 0.065 nan 8.280 nan 0.000 0.483 190 L N 4.456 125.854 121.223 0.293 0.000 2.315 190 L HA 0.217 4.557 4.340 0.001 0.000 0.283 190 L C -0.216 176.653 176.870 -0.001 0.000 1.089 190 L CA 0.577 55.424 54.840 0.012 0.000 0.833 190 L CB -0.083 41.986 42.059 0.018 0.000 1.170 190 L HN 0.819 nan 8.230 nan 0.000 0.442 191 L N 3.248 124.426 121.223 -0.076 0.000 2.221 191 L HA 0.249 4.590 4.340 0.001 0.000 0.202 191 L C 0.605 177.437 176.870 -0.064 0.000 1.074 191 L CA 0.680 55.491 54.840 -0.048 0.000 0.795 191 L CB -0.269 41.765 42.059 -0.042 0.000 0.960 191 L HN 0.846 nan 8.230 nan 0.000 0.458 192 S N -1.707 113.971 115.700 -0.037 0.000 2.565 192 S HA 0.578 5.049 4.470 0.001 0.000 0.274 192 S C -1.061 173.589 174.600 0.083 0.000 1.144 192 S CA -0.887 57.329 58.200 0.028 0.000 0.849 192 S CB 2.145 65.387 63.200 0.070 0.000 1.103 192 S HN -0.206 nan 8.310 nan 0.000 0.455 193 V N 2.901 122.927 119.914 0.186 0.000 2.487 193 V HA 0.731 4.852 4.120 0.001 0.000 0.298 193 V C -0.501 175.734 176.094 0.235 0.000 1.028 193 V CA -0.420 62.021 62.300 0.236 0.000 0.860 193 V CB 1.367 33.398 31.823 0.346 0.000 0.991 193 V HN 1.015 nan 8.190 nan 0.000 0.427 194 Q N 2.342 122.211 119.800 0.116 0.000 2.456 194 Q HA 0.785 5.125 4.340 0.001 0.000 0.283 194 Q C -1.266 174.514 176.000 -0.366 0.000 1.084 194 Q CA -0.699 55.033 55.803 -0.119 0.000 0.801 194 Q CB 2.819 31.518 28.738 -0.065 0.000 1.434 194 Q HN 0.525 nan 8.270 nan 0.000 0.419 195 T N -0.882 113.147 114.554 -0.875 0.000 2.896 195 T HA 0.860 5.210 4.350 0.001 0.000 0.297 195 T C -0.704 173.332 174.700 -1.107 0.000 1.108 195 T CA 0.371 61.713 62.100 -1.264 0.000 1.004 195 T CB 1.797 69.191 68.868 -2.457 0.000 1.159 195 T HN 1.067 nan 8.240 nan 0.000 0.499 196 G N 1.306 109.519 108.800 -0.979 0.000 2.367 196 G HA2 0.414 4.374 3.960 0.001 0.000 0.272 196 G HA3 0.414 4.374 3.960 0.001 0.000 0.272 196 G C -2.222 172.380 174.900 -0.496 0.000 1.271 196 G CA -0.736 43.933 45.100 -0.719 0.000 0.893 196 G HN 0.615 nan 8.290 nan 0.000 0.485 197 F N 1.402 121.487 119.950 0.224 0.000 2.507 197 F HA 0.496 5.028 4.527 0.009 0.000 0.328 197 F C 0.278 176.298 175.800 0.368 0.000 1.136 197 F CA -0.709 57.472 58.000 0.303 0.000 0.930 197 F CB 2.224 41.327 39.000 0.171 0.000 1.166 197 F HN 0.250 nan 8.300 nan 0.000 0.436 198 E N 4.575 125.039 120.200 0.439 0.000 2.257 198 E HA 0.332 4.683 4.350 0.001 0.000 0.278 198 E C -0.834 175.854 176.600 0.148 0.000 1.049 198 E CA -0.225 56.281 56.400 0.175 0.000 0.876 198 E CB 1.065 30.705 29.700 -0.100 0.000 1.035 198 E HN 0.518 nan 8.360 nan 0.000 0.419 199 L N 3.782 124.989 121.223 -0.027 0.000 2.307 199 L HA 0.324 4.665 4.340 0.001 0.000 0.284 199 L C 0.063 176.800 176.870 -0.221 0.000 1.023 199 L CA -0.436 54.439 54.840 0.059 0.000 0.810 199 L CB 0.602 42.737 42.059 0.126 0.000 1.231 199 L HN 0.594 nan 8.230 nan 0.000 0.423 200 F N -0.395 119.597 119.950 0.070 0.000 2.532 200 F HA 0.184 4.710 4.527 -0.000 0.000 0.278 200 F C 0.911 176.750 175.800 0.065 0.000 0.975 200 F CA 0.079 58.087 58.000 0.015 0.000 1.292 200 F CB 0.479 39.489 39.000 0.017 0.000 1.112 200 F HN 0.283 nan 8.300 nan 0.000 0.703 201 T N 0.300 115.051 114.554 0.329 0.000 2.879 201 T HA 0.551 4.902 4.350 0.001 0.000 0.290 201 T C 0.247 175.087 174.700 0.232 0.000 0.993 201 T CA -0.386 61.852 62.100 0.230 0.000 0.975 201 T CB 1.237 70.204 68.868 0.164 0.000 0.981 201 T HN 0.608 nan 8.240 nan 0.000 0.439 202 G N 2.295 111.194 108.800 0.165 0.000 2.566 202 G HA2 0.137 4.097 3.960 0.001 0.000 0.280 202 G HA3 0.137 4.097 3.960 0.001 0.000 0.280 202 G C 0.735 175.697 174.900 0.104 0.000 1.225 202 G CA 0.792 45.947 45.100 0.093 0.000 0.966 202 G HN 2.069 nan 8.290 nan 0.000 0.560 203 G N -2.166 106.647 108.800 0.022 0.000 2.367 203 G HA2 0.379 4.340 3.960 0.001 0.000 0.181 203 G HA3 0.379 4.340 3.960 0.001 0.000 0.181 203 G C 0.877 175.644 174.900 -0.221 0.000 1.000 203 G CA 1.101 46.128 45.100 -0.122 0.000 0.693 203 G HN 2.521 nan 8.290 nan 0.000 0.480 204 A N 0.299 123.032 122.820 -0.143 0.000 2.511 204 A HA 0.615 4.936 4.320 0.001 0.000 0.242 204 A C 1.907 179.382 177.584 -0.181 0.000 1.069 204 A CA 2.181 54.131 52.037 -0.144 0.000 0.763 204 A CB -0.011 18.927 19.000 -0.103 0.000 1.001 204 A HN 2.366 nan 8.150 nan 0.000 0.498 205 G N 1.139 109.824 108.800 -0.192 0.000 2.238 205 G HA2 -0.181 3.779 3.960 0.001 0.000 0.217 205 G HA3 -0.181 3.779 3.960 0.001 0.000 0.217 205 G C 0.206 174.916 174.900 -0.316 0.000 0.996 205 G CA 0.025 45.002 45.100 -0.206 0.000 0.632 205 G HN 0.811 nan 8.290 nan 0.000 0.503 206 L N 1.660 122.586 121.223 -0.495 0.000 2.490 206 L HA 0.446 4.787 4.340 0.001 0.000 0.274 206 L C 0.983 177.508 176.870 -0.574 0.000 1.201 206 L CA 0.123 54.484 54.840 -0.798 0.000 0.869 206 L CB 0.421 41.606 42.059 -1.456 0.000 1.123 206 L HN 0.223 nan 8.230 nan 0.000 0.484 207 R N 2.057 122.276 120.500 -0.468 0.000 2.686 207 R HA 0.488 4.829 4.340 0.001 0.000 0.286 207 R C -0.989 175.218 176.300 -0.154 0.000 0.969 207 R CA -0.660 55.276 56.100 -0.273 0.000 0.898 207 R CB 2.164 32.344 30.300 -0.199 0.000 1.183 207 R HN 0.548 nan 8.270 nan 0.000 0.456 208 S N 1.220 116.723 115.700 -0.329 0.000 2.473 208 S HA 0.807 5.278 4.470 0.001 0.000 0.307 208 S C -1.075 173.419 174.600 -0.178 0.000 1.094 208 S CA -0.363 57.680 58.200 -0.261 0.000 1.070 208 S CB 1.456 64.270 63.200 -0.643 0.000 1.019 208 S HN 0.737 nan 8.310 nan 0.000 0.480 209 A N 3.328 126.106 122.820 -0.069 0.000 2.556 209 A HA 0.727 5.048 4.320 0.001 0.000 0.294 209 A C -0.662 177.007 177.584 0.141 0.000 1.091 209 A CA -0.624 51.422 52.037 0.015 0.000 0.704 209 A CB 0.764 19.735 19.000 -0.048 0.000 1.300 209 A HN 0.835 nan 8.150 nan 0.000 0.406 210 D N -0.779 119.711 120.400 0.149 0.000 2.708 210 D HA -0.177 4.463 4.640 0.001 0.000 0.236 210 D C -0.384 176.061 176.300 0.243 0.000 1.146 210 D CA 1.395 55.490 54.000 0.157 0.000 0.662 210 D CB -1.336 39.521 40.800 0.096 0.000 1.059 210 D HN 0.525 nan 8.370 nan 0.000 0.428 211 F N 1.169 121.185 119.950 0.111 0.000 2.484 211 F HA 0.364 4.906 4.527 0.025 0.000 0.360 211 F C 0.445 176.197 175.800 -0.080 0.000 1.101 211 F CA -0.125 57.884 58.000 0.015 0.000 1.251 211 F CB 1.130 40.007 39.000 -0.206 0.000 1.132 211 F HN -0.128 nan 8.300 nan 0.000 0.570 212 S N 4.451 119.609 115.700 -0.904 0.000 2.546 212 S HA 0.789 5.260 4.470 0.001 0.000 0.272 212 S C -1.801 172.295 174.600 -0.841 0.000 1.140 212 S CA -0.592 57.206 58.200 -0.671 0.000 0.920 212 S CB 1.201 64.263 63.200 -0.229 0.000 1.083 212 S HN 0.533 nan 8.310 nan 0.000 0.476 213 V N 3.248 122.787 119.914 -0.624 0.000 2.760 213 V HA 0.747 4.868 4.120 0.001 0.000 0.309 213 V C -0.329 175.533 176.094 -0.386 0.000 1.077 213 V CA -0.727 61.310 62.300 -0.439 0.000 0.910 213 V CB 2.070 33.686 31.823 -0.344 0.000 1.008 213 V HN 0.991 nan 8.190 nan 0.000 0.424 214 T N 0.806 115.226 114.554 -0.223 0.000 2.848 214 T HA 0.820 5.171 4.350 0.001 0.000 0.285 214 T C -1.046 173.628 174.700 -0.044 0.000 0.995 214 T CA -0.717 61.290 62.100 -0.155 0.000 0.970 214 T CB 1.715 70.527 68.868 -0.093 0.000 0.976 214 T HN 0.389 nan 8.240 nan 0.000 0.441 215 V N 3.646 123.576 119.914 0.028 0.000 2.444 215 V HA 0.548 4.669 4.120 0.001 0.000 0.294 215 V C -0.255 175.892 176.094 0.088 0.000 1.022 215 V CA -0.611 61.753 62.300 0.106 0.000 0.850 215 V CB 1.374 33.334 31.823 0.229 0.000 0.992 215 V HN 0.991 nan 8.190 nan 0.000 0.426 216 Q N 0.000 119.840 119.800 0.067 0.000 2.315 216 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 216 Q CA 0.000 55.837 55.803 0.056 0.000 1.022 216 Q CB 0.000 28.760 28.738 0.036 0.000 1.108 216 Q HN 0.000 nan 8.270 nan 0.000 0.481