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 1y1v_1_D DATA FIRST_RESID 4 DATA SEQUENCE STSTFQTRRR RLKKVEEEEN AATLQLGQEF QLKQINHQGE EEELIALNLS DATA SEQUENCE EARLVIKEAL VERRRAFKRS QKKXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXTREKEL ESIDVLLEQT TGGNNKDLKN TMQYLTNFSR DATA SEQUENCE FRDQETVGAV IQLLKSTGLH PFEVAQLGSL ACDTADEAKT LIPSLNNKIS DATA SEQUENCE DDELERILKE LSNLETLY 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.603 174.600 0.005 0.000 1.055 4 S CA 0.000 58.202 58.200 0.004 0.000 1.107 4 S CB 0.000 63.200 63.200 0.000 0.000 0.593 5 T N 0.749 115.305 114.554 0.004 0.000 3.365 5 T HA 0.927 5.277 4.350 0.000 0.000 0.290 5 T C 0.264 174.964 174.700 -0.001 0.000 0.941 5 T CA 0.978 63.081 62.100 0.005 0.000 1.522 5 T CB -0.674 68.201 68.868 0.011 0.000 0.865 5 T HN 2.246 nan 8.240 nan 0.000 0.572 6 S N 0.831 116.528 115.700 -0.005 0.000 2.574 6 S HA 0.470 4.940 4.470 0.000 0.000 0.302 6 S C 1.004 175.594 174.600 -0.016 0.000 1.270 6 S CA 1.079 59.272 58.200 -0.012 0.000 1.040 6 S CB -0.329 62.866 63.200 -0.009 0.000 0.767 6 S HN 1.723 nan 8.310 nan 0.000 0.494 7 T N 0.611 115.145 114.554 -0.033 0.000 3.377 7 T HA 0.649 4.999 4.350 0.000 0.000 0.270 7 T C 0.917 175.591 174.700 -0.042 0.000 1.586 7 T CA 0.378 62.451 62.100 -0.045 0.000 1.487 7 T CB -1.508 67.304 68.868 -0.093 0.000 0.994 7 T HN 2.342 nan 8.240 nan 0.000 0.689 8 F N -1.131 118.809 119.950 -0.016 0.000 3.112 8 F HA 0.137 4.664 4.527 0.000 0.000 0.280 8 F C 0.483 176.271 175.800 -0.020 0.000 0.863 8 F CA 1.642 59.638 58.000 -0.007 0.000 0.987 8 F CB -2.413 36.592 39.000 0.008 0.000 1.153 8 F HN 1.753 nan 8.300 nan 0.000 0.517 9 Q N -0.958 118.822 119.800 -0.033 0.000 2.334 9 Q HA 0.746 5.086 4.340 0.000 0.000 0.249 9 Q C -0.198 175.780 176.000 -0.036 0.000 0.909 9 Q CA 0.395 56.176 55.803 -0.036 0.000 0.823 9 Q CB 0.061 28.769 28.738 -0.050 0.000 1.353 9 Q HN 2.461 nan 8.270 nan 0.000 0.433 10 T N 1.172 115.710 114.554 -0.027 0.000 3.364 10 T HA 0.606 4.956 4.350 0.000 0.000 0.323 10 T C 0.689 175.374 174.700 -0.025 0.000 1.323 10 T CA 0.294 62.380 62.100 -0.024 0.000 1.073 10 T CB -0.572 68.286 68.868 -0.017 0.000 1.150 10 T HN 1.403 nan 8.240 nan 0.000 0.727 11 R N 1.792 122.274 120.500 -0.030 0.000 2.345 11 R HA 0.601 4.941 4.340 0.000 0.000 0.331 11 R C 0.773 177.060 176.300 -0.023 0.000 1.067 11 R CA 0.065 56.148 56.100 -0.029 0.000 0.962 11 R CB -1.325 28.954 30.300 -0.035 0.000 0.987 11 R HN 1.118 nan 8.270 nan 0.000 0.451 12 R N 1.777 122.266 120.500 -0.019 0.000 2.903 12 R HA 0.369 4.709 4.340 0.000 0.000 0.315 12 R C 0.874 177.165 176.300 -0.015 0.000 1.219 12 R CA 0.580 56.670 56.100 -0.016 0.000 0.977 12 R CB -1.481 28.811 30.300 -0.013 0.000 1.042 12 R HN 1.371 nan 8.270 nan 0.000 0.466 13 R N 1.214 121.705 120.500 -0.016 0.000 2.343 13 R HA 0.543 4.883 4.340 0.000 0.000 0.326 13 R C 0.719 177.012 176.300 -0.012 0.000 1.055 13 R CA 0.210 56.301 56.100 -0.015 0.000 0.961 13 R CB -0.524 29.767 30.300 -0.015 0.000 0.978 13 R HN 1.334 nan 8.270 nan 0.000 0.443 14 R N 2.582 123.076 120.500 -0.011 0.000 2.287 14 R HA 0.671 5.011 4.340 0.000 0.000 0.327 14 R C 1.984 178.278 176.300 -0.009 0.000 1.109 14 R CA 0.689 56.783 56.100 -0.009 0.000 1.013 14 R CB -1.015 29.279 30.300 -0.009 0.000 1.126 14 R HN 2.398 nan 8.270 nan 0.000 0.503 15 L N 0.880 122.098 121.223 -0.008 0.000 3.451 15 L HA -0.341 3.999 4.340 0.000 0.000 0.057 15 L C 2.129 178.995 176.870 -0.008 0.000 4.371 15 L CA 3.931 58.767 54.840 -0.007 0.000 0.630 15 L CB -2.367 39.688 42.059 -0.006 0.000 3.504 15 L HN 1.759 nan 8.230 nan 0.000 0.659 16 K N 1.531 121.927 120.400 -0.007 0.000 1.948 16 K HA 0.595 4.915 4.320 0.000 0.000 0.231 16 K C 0.657 177.251 176.600 -0.009 0.000 1.136 16 K CA 1.108 57.391 56.287 -0.008 0.000 1.185 16 K CB -1.727 30.769 32.500 -0.007 0.000 1.090 16 K HN 2.435 nan 8.250 nan 0.000 0.302 17 K N 0.813 121.207 120.400 -0.009 0.000 2.180 17 K HA 0.626 4.946 4.320 0.000 0.000 0.250 17 K C -0.115 176.479 176.600 -0.010 0.000 1.135 17 K CA 0.302 56.582 56.287 -0.010 0.000 1.037 17 K CB -0.177 32.316 32.500 -0.011 0.000 1.624 17 K HN 1.655 nan 8.250 nan 0.000 0.382 18 V N -0.321 119.587 119.914 -0.010 0.000 2.555 18 V HA 0.792 4.912 4.120 0.000 0.000 0.283 18 V C 0.074 176.162 176.094 -0.010 0.000 1.020 18 V CA 0.381 62.676 62.300 -0.009 0.000 0.883 18 V CB 1.067 32.886 31.823 -0.008 0.000 1.030 18 V HN 0.928 nan 8.190 nan 0.000 0.448 19 E N 2.090 122.284 120.200 -0.011 0.000 1.837 19 E HA 0.413 4.763 4.350 0.000 0.000 0.194 19 E C 0.714 177.306 176.600 -0.013 0.000 0.926 19 E CA 1.290 57.683 56.400 -0.012 0.000 1.221 19 E CB -0.698 28.994 29.700 -0.013 0.000 3.585 19 E HN 2.426 nan 8.360 nan 0.000 0.813 20 E N 1.288 121.481 120.200 -0.013 0.000 3.010 20 E HA 0.350 4.700 4.350 0.000 0.000 0.221 20 E C 0.576 177.169 176.600 -0.011 0.000 1.162 20 E CA 1.220 57.613 56.400 -0.012 0.000 0.916 20 E CB -2.297 27.398 29.700 -0.010 0.000 1.029 20 E HN 1.481 nan 8.360 nan 0.000 0.509 21 E N 0.666 120.857 120.200 -0.013 0.000 2.455 21 E HA 0.464 4.814 4.350 0.000 0.000 0.259 21 E C 0.744 177.336 176.600 -0.014 0.000 1.245 21 E CA 0.338 56.729 56.400 -0.015 0.000 1.013 21 E CB -0.121 29.569 29.700 -0.018 0.000 0.978 21 E HN 1.480 nan 8.360 nan 0.000 0.479 22 E N 0.929 121.119 120.200 -0.017 0.000 2.397 22 E HA 0.381 4.731 4.350 0.000 0.000 0.254 22 E C -0.042 176.543 176.600 -0.026 0.000 1.231 22 E CA 0.151 56.540 56.400 -0.019 0.000 0.954 22 E CB 0.241 29.930 29.700 -0.019 0.000 1.024 22 E HN 0.614 nan 8.360 nan 0.000 0.481 23 N N -0.751 117.930 118.700 -0.032 0.000 2.269 23 N HA 0.709 5.449 4.740 0.000 0.000 0.304 23 N C -0.494 174.977 175.510 -0.065 0.000 1.072 23 N CA 0.194 53.214 53.050 -0.050 0.000 0.802 23 N CB 1.941 40.403 38.487 -0.041 0.000 1.348 23 N HN 0.870 nan 8.380 nan 0.000 0.484 24 A N 0.398 123.157 122.820 -0.102 0.000 4.056 24 A HA 0.699 5.019 4.320 0.000 0.000 0.277 24 A C -1.350 176.146 177.584 -0.147 0.000 1.037 24 A CA -0.001 51.980 52.037 -0.095 0.000 0.572 24 A CB -0.149 18.818 19.000 -0.054 0.000 1.685 24 A HN 0.546 nan 8.150 nan 0.000 0.799 25 A N -0.086 122.687 122.820 -0.079 0.000 2.708 25 A HA 0.530 4.850 4.320 0.000 0.000 0.293 25 A C 0.363 177.932 177.584 -0.026 0.000 1.303 25 A CA 0.864 52.871 52.037 -0.050 0.000 0.949 25 A CB -0.793 18.232 19.000 0.042 0.000 1.121 25 A HN 0.752 nan 8.150 nan 0.000 0.542 26 T N 0.784 115.303 114.554 -0.058 0.000 3.258 26 T HA 0.264 4.614 4.350 0.000 0.000 0.263 26 T C 0.669 175.332 174.700 -0.062 0.000 0.983 26 T CA -0.252 61.827 62.100 -0.035 0.000 0.907 26 T CB -0.786 68.062 68.868 -0.034 0.000 1.096 26 T HN 0.473 nan 8.240 nan 0.000 0.556 27 L N 0.554 121.719 121.223 -0.097 0.000 4.044 27 L HA -0.258 4.082 4.340 0.000 0.000 0.452 27 L C 0.394 177.177 176.870 -0.144 0.000 1.107 27 L CA 0.812 55.568 54.840 -0.140 0.000 0.957 27 L CB -1.537 40.490 42.059 -0.053 0.000 1.850 27 L HN 0.494 nan 8.230 nan 0.000 1.040 28 Q N 1.110 120.830 119.800 -0.132 0.000 2.655 28 Q HA 0.494 4.834 4.340 0.000 0.000 0.228 28 Q C -0.175 175.770 176.000 -0.092 0.000 1.186 28 Q CA -0.210 55.537 55.803 -0.093 0.000 1.004 28 Q CB 0.807 29.506 28.738 -0.065 0.000 1.242 28 Q HN 0.441 nan 8.270 nan 0.000 0.558 29 L N -0.002 121.176 121.223 -0.076 0.000 2.375 29 L HA 0.547 4.887 4.340 0.000 0.000 0.268 29 L C 1.131 178.045 176.870 0.075 0.000 1.058 29 L CA -0.994 53.836 54.840 -0.016 0.000 0.803 29 L CB 0.423 42.475 42.059 -0.011 0.000 1.212 29 L HN 0.484 nan 8.230 nan 0.000 0.451 30 G N 0.303 109.189 108.800 0.144 0.000 2.905 30 G HA2 -0.122 3.838 3.960 0.000 0.000 0.233 30 G HA3 -0.122 3.838 3.960 0.000 0.000 0.233 30 G C 0.576 175.485 174.900 0.015 0.000 1.243 30 G CA -0.087 45.070 45.100 0.095 0.000 0.856 30 G HN 0.868 nan 8.290 nan 0.000 0.594 31 Q N -0.310 119.457 119.800 -0.055 0.000 2.077 31 Q HA -0.191 4.149 4.340 0.000 0.000 0.206 31 Q C 2.298 178.181 176.000 -0.194 0.000 0.989 31 Q CA 1.849 57.594 55.803 -0.096 0.000 0.853 31 Q CB -0.107 28.576 28.738 -0.091 0.000 0.907 31 Q HN 0.707 nan 8.270 nan 0.000 0.418 32 E N -0.447 119.527 120.200 -0.377 0.000 2.501 32 E HA -0.126 4.224 4.350 0.000 0.000 0.203 32 E C -0.354 175.618 176.600 -1.046 0.000 1.072 32 E CA 0.764 56.713 56.400 -0.753 0.000 0.885 32 E CB 0.057 29.127 29.700 -1.050 0.000 0.813 32 E HN 0.263 nan 8.360 nan 0.000 0.556 33 F N -0.097 119.842 119.950 -0.018 0.000 2.576 33 F HA 0.275 4.802 4.527 -0.000 0.000 0.365 33 F C -0.086 175.699 175.800 -0.026 0.000 1.506 33 F CA -0.846 57.145 58.000 -0.015 0.000 1.113 33 F CB 0.381 39.371 39.000 -0.016 0.000 1.293 33 F HN -0.256 nan 8.300 nan 0.000 0.540 34 Q N 0.151 119.986 119.800 0.059 0.000 2.260 34 Q HA 0.326 4.666 4.340 0.000 0.000 0.238 34 Q C 0.810 176.834 176.000 0.040 0.000 0.948 34 Q CA -0.858 54.960 55.803 0.025 0.000 0.895 34 Q CB 1.540 30.270 28.738 -0.012 0.000 1.218 34 Q HN 0.289 nan 8.270 nan 0.000 0.470 35 L N 0.622 121.856 121.223 0.017 0.000 2.265 35 L HA -0.143 4.197 4.340 0.000 0.000 0.215 35 L C 0.437 177.328 176.870 0.035 0.000 1.117 35 L CA 1.644 56.506 54.840 0.037 0.000 0.782 35 L CB -0.539 41.536 42.059 0.026 0.000 0.914 35 L HN 0.427 nan 8.230 nan 0.000 0.441 36 K N 1.640 122.050 120.400 0.017 0.000 2.291 36 K HA 0.247 4.567 4.320 0.000 0.000 0.242 36 K C -0.230 176.373 176.600 0.005 0.000 1.098 36 K CA -0.136 56.158 56.287 0.011 0.000 1.036 36 K CB 0.262 32.763 32.500 0.002 0.000 1.655 36 K HN 0.303 nan 8.250 nan 0.000 0.432 37 Q N 1.452 121.261 119.800 0.014 0.000 2.351 37 Q HA 0.541 4.881 4.340 0.000 0.000 0.273 37 Q C -0.556 175.448 176.000 0.006 0.000 1.077 37 Q CA -0.978 54.826 55.803 0.003 0.000 0.843 37 Q CB 1.505 30.247 28.738 0.007 0.000 1.367 37 Q HN 0.274 nan 8.270 nan 0.000 0.449 38 I N 1.964 122.533 120.570 -0.002 0.000 2.365 38 I HA 0.244 4.414 4.170 0.000 0.000 0.291 38 I C -0.099 176.026 176.117 0.014 0.000 1.004 38 I CA -0.791 60.509 61.300 -0.000 0.000 1.311 38 I CB 1.113 39.108 38.000 -0.009 0.000 1.401 38 I HN 0.705 nan 8.210 nan 0.000 0.491 39 N N 4.310 123.015 118.700 0.008 0.000 2.513 39 N HA 0.021 4.761 4.740 0.000 0.000 0.274 39 N C 1.431 176.945 175.510 0.007 0.000 1.189 39 N CA -0.189 52.876 53.050 0.024 0.000 0.975 39 N CB 0.654 39.133 38.487 -0.013 0.000 1.157 39 N HN 0.610 nan 8.380 nan 0.000 0.465 40 H N 1.839 120.913 119.070 0.006 0.000 2.352 40 H HA -0.164 4.392 4.556 0.000 0.000 0.299 40 H C 0.752 176.082 175.328 0.004 0.000 1.097 40 H CA 1.844 57.894 56.048 0.005 0.000 1.311 40 H CB -0.235 29.531 29.762 0.007 0.000 1.377 40 H HN 0.713 nan 8.280 nan 0.000 0.504 41 Q N 0.587 119.851 119.800 -0.893 0.000 2.234 41 Q HA -0.025 4.315 4.340 0.000 0.000 0.206 41 Q C 1.356 177.224 176.000 -0.220 0.000 0.980 41 Q CA 1.379 56.841 55.803 -0.569 0.000 0.869 41 Q CB 0.071 28.502 28.738 -0.512 0.000 0.912 41 Q HN 0.876 nan 8.270 nan 0.000 0.436 42 G N -0.098 108.609 108.800 -0.156 0.000 2.159 42 G HA2 -0.172 3.788 3.960 0.000 0.000 0.170 42 G HA3 -0.172 3.788 3.960 0.000 0.000 0.170 42 G C -0.298 174.567 174.900 -0.060 0.000 1.007 42 G CA -0.156 44.898 45.100 -0.076 0.000 0.672 42 G HN 0.296 nan 8.290 nan 0.000 0.507 43 E N -0.058 120.101 120.200 -0.068 0.000 2.504 43 E HA 0.608 4.958 4.350 0.000 0.000 0.253 43 E C -0.126 176.459 176.600 -0.025 0.000 1.151 43 E CA -0.785 55.589 56.400 -0.043 0.000 0.972 43 E CB 1.120 30.792 29.700 -0.046 0.000 1.247 43 E HN 0.355 nan 8.360 nan 0.000 0.519 44 E N 0.792 120.984 120.200 -0.014 0.000 2.204 44 E HA 0.303 4.653 4.350 0.000 0.000 0.276 44 E C -0.877 175.726 176.600 0.005 0.000 0.974 44 E CA -0.277 56.121 56.400 -0.003 0.000 0.815 44 E CB 1.698 31.398 29.700 -0.000 0.000 1.119 44 E HN 0.286 nan 8.360 nan 0.000 0.393 45 E N 1.831 122.040 120.200 0.015 0.000 2.335 45 E HA 0.113 4.463 4.350 0.000 0.000 0.280 45 E C -1.183 175.439 176.600 0.036 0.000 0.918 45 E CA -0.423 55.992 56.400 0.025 0.000 0.765 45 E CB 1.558 31.275 29.700 0.029 0.000 1.218 45 E HN 0.381 nan 8.360 nan 0.000 0.425 46 E N 2.190 122.414 120.200 0.041 0.000 2.418 46 E HA 0.001 4.351 4.350 0.000 0.000 0.261 46 E C 0.065 176.704 176.600 0.065 0.000 1.070 46 E CA -0.266 56.166 56.400 0.053 0.000 0.931 46 E CB 0.632 30.364 29.700 0.055 0.000 0.954 46 E HN 0.330 nan 8.360 nan 0.000 0.439 47 L N 3.008 124.280 121.223 0.082 0.000 2.499 47 L HA -0.018 4.322 4.340 0.000 0.000 0.281 47 L C -0.133 176.792 176.870 0.091 0.000 1.234 47 L CA 0.558 55.461 54.840 0.105 0.000 0.839 47 L CB 0.320 42.456 42.059 0.128 0.000 1.104 47 L HN 0.455 nan 8.230 nan 0.000 0.500 48 I N 4.614 125.242 120.570 0.095 0.000 2.310 48 I HA 0.239 4.409 4.170 0.000 0.000 0.287 48 I C 0.410 176.564 176.117 0.061 0.000 1.073 48 I CA -0.467 60.875 61.300 0.070 0.000 1.216 48 I CB 0.446 38.486 38.000 0.066 0.000 1.415 48 I HN 0.570 nan 8.210 nan 0.000 0.480 49 A N 8.191 131.042 122.820 0.051 0.000 2.249 49 A HA 0.736 5.056 4.320 0.000 0.000 0.314 49 A C -0.339 177.248 177.584 0.006 0.000 1.290 49 A CA -0.435 51.622 52.037 0.034 0.000 0.893 49 A CB 0.523 19.549 19.000 0.043 0.000 1.165 49 A HN 0.669 nan 8.150 nan 0.000 0.530 50 L N 2.948 124.171 121.223 -0.000 0.000 2.307 50 L HA 0.370 4.710 4.340 0.000 0.000 0.284 50 L C 0.061 176.925 176.870 -0.010 0.000 1.023 50 L CA -0.833 54.006 54.840 -0.002 0.000 0.810 50 L CB 1.671 43.738 42.059 0.013 0.000 1.231 50 L HN 0.919 nan 8.230 nan 0.000 0.423 51 N N 3.131 121.826 118.700 -0.008 0.000 2.487 51 N HA 0.489 5.229 4.740 0.000 0.000 0.292 51 N C -0.384 175.157 175.510 0.053 0.000 1.108 51 N CA -0.785 52.268 53.050 0.006 0.000 0.956 51 N CB 0.858 39.345 38.487 0.000 0.000 1.176 51 N HN 0.414 nan 8.380 nan 0.000 0.484 52 L N 0.667 121.935 121.223 0.075 0.000 2.510 52 L HA -0.191 4.149 4.340 0.000 0.000 0.300 52 L C 1.406 178.351 176.870 0.125 0.000 1.283 52 L CA 1.062 55.962 54.840 0.101 0.000 0.834 52 L CB -0.145 41.964 42.059 0.083 0.000 1.085 52 L HN 1.152 nan 8.230 nan 0.000 0.545 53 S N -1.284 114.489 115.700 0.122 0.000 1.998 53 S HA -0.408 4.062 4.470 0.000 0.000 0.225 53 S C 1.333 176.008 174.600 0.125 0.000 1.062 53 S CA 1.538 59.828 58.200 0.151 0.000 1.630 53 S CB -1.231 62.124 63.200 0.258 0.000 2.147 53 S HN 0.925 nan 8.310 nan 0.000 0.569 54 E N 1.945 122.203 120.200 0.097 0.000 2.158 54 E HA 0.248 4.598 4.350 0.000 0.000 0.191 54 E C 2.196 178.820 176.600 0.040 0.000 0.982 54 E CA 0.861 57.285 56.400 0.041 0.000 0.823 54 E CB -0.471 29.228 29.700 -0.001 0.000 0.766 54 E HN 0.877 nan 8.360 nan 0.000 0.468 55 A N 1.505 124.357 122.820 0.053 0.000 1.874 55 A HA -0.079 4.241 4.320 0.000 0.000 0.214 55 A C 2.185 179.801 177.584 0.053 0.000 1.189 55 A CA 1.084 53.150 52.037 0.049 0.000 0.615 55 A CB -0.493 18.542 19.000 0.059 0.000 0.830 55 A HN 0.207 nan 8.150 nan 0.000 0.443 56 R N -0.068 120.473 120.500 0.069 0.000 2.133 56 R HA -0.200 4.140 4.340 0.000 0.000 0.245 56 R C 1.981 178.311 176.300 0.049 0.000 1.137 56 R CA 2.155 58.295 56.100 0.066 0.000 0.947 56 R CB -0.558 29.788 30.300 0.077 0.000 0.865 56 R HN 0.527 nan 8.270 nan 0.000 0.437 57 L N 0.044 121.297 121.223 0.050 0.000 1.994 57 L HA -0.190 4.150 4.340 0.000 0.000 0.208 57 L C 2.569 179.454 176.870 0.026 0.000 1.071 57 L CA 1.364 56.226 54.840 0.037 0.000 0.745 57 L CB -0.650 41.431 42.059 0.038 0.000 0.892 57 L HN 0.142 nan 8.230 nan 0.000 0.431 58 V N 0.588 120.517 119.914 0.025 0.000 2.252 58 V HA -0.335 3.785 4.120 0.000 0.000 0.249 58 V C 2.381 178.484 176.094 0.015 0.000 1.056 58 V CA 2.153 64.464 62.300 0.018 0.000 1.022 58 V CB -0.470 31.365 31.823 0.020 0.000 0.641 58 V HN 0.324 nan 8.190 nan 0.000 0.445 59 I N -0.117 120.464 120.570 0.019 0.000 2.142 59 I HA -0.297 3.873 4.170 0.000 0.000 0.240 59 I C 2.566 178.685 176.117 0.003 0.000 1.078 59 I CA 2.208 63.514 61.300 0.011 0.000 1.343 59 I CB -0.652 37.359 38.000 0.019 0.000 1.046 59 I HN 0.323 nan 8.210 nan 0.000 0.405 60 K N 1.593 121.999 120.400 0.009 0.000 2.001 60 K HA -0.313 4.007 4.320 0.000 0.000 0.223 60 K C 2.010 178.607 176.600 -0.004 0.000 1.055 60 K CA 2.319 58.608 56.287 0.003 0.000 0.965 60 K CB -0.345 32.161 32.500 0.011 0.000 0.730 60 K HN 0.242 nan 8.250 nan 0.000 0.449 61 E N -0.332 119.869 120.200 0.002 0.000 2.170 61 E HA -0.348 4.002 4.350 0.000 0.000 0.229 61 E C 1.933 178.528 176.600 -0.009 0.000 1.074 61 E CA 2.044 58.444 56.400 -0.000 0.000 0.930 61 E CB -0.385 29.318 29.700 0.005 0.000 0.806 61 E HN 0.559 nan 8.360 nan 0.000 0.478 62 A N 1.039 123.853 122.820 -0.011 0.000 1.865 62 A HA -0.207 4.113 4.320 0.000 0.000 0.217 62 A C 2.221 179.780 177.584 -0.043 0.000 1.191 62 A CA 1.351 53.375 52.037 -0.021 0.000 0.623 62 A CB -0.714 18.275 19.000 -0.019 0.000 0.826 62 A HN 0.275 nan 8.150 nan 0.000 0.444 63 L N -0.328 120.867 121.223 -0.047 0.000 2.043 63 L HA -0.189 4.151 4.340 0.000 0.000 0.212 63 L C 2.630 179.456 176.870 -0.074 0.000 1.075 63 L CA 1.741 56.536 54.840 -0.074 0.000 0.752 63 L CB -1.105 40.922 42.059 -0.054 0.000 0.891 63 L HN 0.296 nan 8.230 nan 0.000 0.432 64 V N -0.085 119.803 119.914 -0.042 0.000 2.216 64 V HA -0.285 3.835 4.120 0.000 0.000 0.242 64 V C 2.313 178.391 176.094 -0.027 0.000 1.042 64 V CA 1.694 63.977 62.300 -0.029 0.000 0.991 64 V CB -0.528 31.288 31.823 -0.013 0.000 0.633 64 V HN 0.412 nan 8.190 nan 0.000 0.449 65 E N -0.625 119.564 120.200 -0.017 0.000 2.333 65 E HA -0.279 4.071 4.350 0.000 0.000 0.200 65 E C 2.332 178.928 176.600 -0.008 0.000 1.010 65 E CA 0.984 57.381 56.400 -0.005 0.000 0.841 65 E CB -0.134 29.566 29.700 -0.000 0.000 0.757 65 E HN 0.368 nan 8.360 nan 0.000 0.508 66 R N 0.814 121.285 120.500 -0.048 0.000 2.062 66 R HA -0.090 4.250 4.340 0.000 0.000 0.226 66 R C 2.401 178.662 176.300 -0.064 0.000 1.125 66 R CA 1.055 57.104 56.100 -0.085 0.000 0.966 66 R CB -0.052 30.122 30.300 -0.211 0.000 0.861 66 R HN 0.002 nan 8.270 nan 0.000 0.433 67 R N 0.757 121.205 120.500 -0.087 0.000 2.115 67 R HA -0.228 4.112 4.340 0.000 0.000 0.239 67 R C 2.229 178.588 176.300 0.099 0.000 1.133 67 R CA 2.237 58.335 56.100 -0.003 0.000 0.935 67 R CB -0.266 30.029 30.300 -0.009 0.000 0.853 67 R HN 0.239 nan 8.270 nan 0.000 0.433 68 R N -0.236 120.300 120.500 0.060 0.000 2.112 68 R HA -0.176 4.164 4.340 0.000 0.000 0.242 68 R C 2.361 178.719 176.300 0.096 0.000 1.137 68 R CA 1.877 58.017 56.100 0.066 0.000 0.944 68 R CB -0.571 29.754 30.300 0.040 0.000 0.857 68 R HN 0.382 nan 8.270 nan 0.000 0.435 69 A N 0.019 122.905 122.820 0.110 0.000 2.121 69 A HA -0.116 4.204 4.320 0.000 0.000 0.218 69 A C 1.677 179.387 177.584 0.209 0.000 1.154 69 A CA 0.832 52.947 52.037 0.129 0.000 0.679 69 A CB -0.398 18.672 19.000 0.118 0.000 0.795 69 A HN 0.245 nan 8.150 nan 0.000 0.458 70 F N -0.180 119.772 119.950 0.003 0.000 2.748 70 F HA 0.130 4.657 4.527 -0.000 0.000 0.299 70 F C 1.791 177.592 175.800 0.003 0.000 1.154 70 F CA 0.948 58.949 58.000 0.003 0.000 1.446 70 F CB 0.186 39.188 39.000 0.003 0.000 1.112 70 F HN 0.170 nan 8.300 nan 0.000 0.584 71 K N -1.279 119.198 120.400 0.127 0.000 2.402 71 K HA 0.169 4.489 4.320 0.000 0.000 0.203 71 K C 1.739 178.355 176.600 0.026 0.000 1.077 71 K CA -0.136 56.184 56.287 0.055 0.000 1.051 71 K CB 0.501 33.040 32.500 0.066 0.000 0.907 71 K HN 0.033 nan 8.250 nan 0.000 0.554 72 R N 0.712 121.231 120.500 0.033 0.000 2.237 72 R HA -0.044 4.296 4.340 0.000 0.000 0.219 72 R C 1.636 177.935 176.300 -0.001 0.000 1.080 72 R CA 1.584 57.696 56.100 0.019 0.000 0.995 72 R CB 0.025 30.341 30.300 0.027 0.000 0.875 72 R HN 0.089 nan 8.270 nan 0.000 0.462 73 S N -1.164 114.524 115.700 -0.019 0.000 2.559 73 S HA 0.122 4.592 4.470 0.000 0.000 0.226 73 S C 1.339 175.907 174.600 -0.054 0.000 1.000 73 S CA -0.499 57.676 58.200 -0.042 0.000 0.948 73 S CB 0.626 63.787 63.200 -0.066 0.000 0.870 73 S HN 0.173 nan 8.310 nan 0.000 0.497 74 Q N 1.049 120.822 119.800 -0.044 0.000 2.408 74 Q HA 0.218 4.558 4.340 0.000 0.000 0.205 74 Q C 1.328 177.314 176.000 -0.024 0.000 0.919 74 Q CA 0.261 56.039 55.803 -0.042 0.000 0.932 74 Q CB 0.049 28.768 28.738 -0.032 0.000 1.058 74 Q HN 0.578 nan 8.270 nan 0.000 0.517 75 K N 0.583 120.973 120.400 -0.016 0.000 2.211 75 K HA -0.059 4.261 4.320 0.000 0.000 0.203 75 K C 1.034 177.627 176.600 -0.012 0.000 1.050 75 K CA 0.846 57.128 56.287 -0.010 0.000 0.945 75 K CB 0.269 32.767 32.500 -0.005 0.000 0.732 75 K HN -0.051 nan 8.250 nan 0.000 0.451 119 R N 1.572 121.839 120.500 -0.388 0.000 3.852 119 R HA -0.363 3.977 4.340 0.000 0.000 0.396 119 R C 1.308 177.489 176.300 -0.199 0.000 0.269 119 R CA 2.729 58.596 56.100 -0.389 0.000 1.262 119 R CB -1.158 28.858 30.300 -0.473 0.000 0.922 119 R HN 0.533 nan 8.270 nan 0.000 0.581 120 E N 0.341 120.447 120.200 -0.157 0.000 2.267 120 E HA -0.184 4.166 4.350 0.000 0.000 0.197 120 E C 1.599 178.151 176.600 -0.080 0.000 0.998 120 E CA 1.503 57.845 56.400 -0.097 0.000 0.830 120 E CB 0.020 29.673 29.700 -0.079 0.000 0.751 120 E HN 0.358 nan 8.360 nan 0.000 0.491 121 K N -0.025 120.319 120.400 -0.092 0.000 2.228 121 K HA -0.092 4.228 4.320 0.000 0.000 0.202 121 K C 1.860 178.424 176.600 -0.059 0.000 1.051 121 K CA 0.607 56.853 56.287 -0.069 0.000 0.960 121 K CB 0.112 32.569 32.500 -0.072 0.000 0.743 121 K HN 0.112 nan 8.250 nan 0.000 0.458 122 E N 0.838 120.995 120.200 -0.071 0.000 2.170 122 E HA -0.042 4.308 4.350 0.000 0.000 0.191 122 E C 1.904 178.484 176.600 -0.033 0.000 0.981 122 E CA 0.177 56.547 56.400 -0.050 0.000 0.830 122 E CB 0.178 29.843 29.700 -0.057 0.000 0.775 122 E HN 0.182 nan 8.360 nan 0.000 0.470 123 L N 0.805 122.006 121.223 -0.037 0.000 2.013 123 L HA -0.246 4.094 4.340 0.000 0.000 0.212 123 L C 2.477 179.339 176.870 -0.014 0.000 1.073 123 L CA 1.482 56.310 54.840 -0.020 0.000 0.753 123 L CB -0.376 41.670 42.059 -0.023 0.000 0.890 123 L HN 0.182 nan 8.230 nan 0.000 0.432 124 E N -0.139 120.049 120.200 -0.019 0.000 2.028 124 E HA -0.174 4.176 4.350 0.000 0.000 0.190 124 E C 2.309 178.901 176.600 -0.012 0.000 0.984 124 E CA 1.418 57.810 56.400 -0.014 0.000 0.800 124 E CB 0.007 29.697 29.700 -0.017 0.000 0.758 124 E HN 0.511 nan 8.360 nan 0.000 0.448 125 S N 0.672 116.362 115.700 -0.016 0.000 2.423 125 S HA -0.194 4.276 4.470 0.000 0.000 0.238 125 S C 1.943 176.537 174.600 -0.010 0.000 1.028 125 S CA 0.971 59.163 58.200 -0.013 0.000 1.000 125 S CB -0.418 62.771 63.200 -0.017 0.000 0.797 125 S HN 0.199 nan 8.310 nan 0.000 0.487 126 I N 1.580 122.145 120.570 -0.008 0.000 2.296 126 I HA -0.073 4.097 4.170 0.000 0.000 0.242 126 I C 2.233 178.348 176.117 -0.003 0.000 1.087 126 I CA 1.105 62.403 61.300 -0.004 0.000 1.393 126 I CB -0.411 37.589 38.000 0.001 0.000 1.093 126 I HN 0.146 nan 8.210 nan 0.000 0.421 127 D N 0.709 121.109 120.400 -0.000 0.000 2.191 127 D HA -0.187 4.453 4.640 0.000 0.000 0.195 127 D C 2.202 178.502 176.300 -0.000 0.000 1.003 127 D CA 1.206 55.207 54.000 0.002 0.000 0.867 127 D CB -0.233 40.569 40.800 0.003 0.000 0.926 127 D HN 0.122 nan 8.370 nan 0.000 0.450 128 V N 0.555 120.467 119.914 -0.002 0.000 2.270 128 V HA -0.205 3.915 4.120 0.000 0.000 0.245 128 V C 2.451 178.542 176.094 -0.005 0.000 1.043 128 V CA 1.108 63.408 62.300 -0.001 0.000 1.014 128 V CB -0.505 31.318 31.823 -0.001 0.000 0.645 128 V HN 0.170 nan 8.190 nan 0.000 0.447 129 L N -0.167 121.050 121.223 -0.010 0.000 2.051 129 L HA -0.220 4.120 4.340 0.000 0.000 0.214 129 L C 2.161 179.013 176.870 -0.031 0.000 1.076 129 L CA 2.017 56.845 54.840 -0.021 0.000 0.758 129 L CB -0.667 41.379 42.059 -0.021 0.000 0.890 129 L HN 0.225 nan 8.230 nan 0.000 0.433 130 L N -0.911 120.300 121.223 -0.021 0.000 2.023 130 L HA -0.167 4.173 4.340 0.000 0.000 0.205 130 L C 2.197 179.058 176.870 -0.015 0.000 1.073 130 L CA 1.337 56.163 54.840 -0.023 0.000 0.745 130 L CB -0.697 41.357 42.059 -0.010 0.000 0.900 130 L HN 0.277 nan 8.230 nan 0.000 0.435 131 E N -0.184 120.014 120.200 -0.003 0.000 2.533 131 E HA -0.180 4.170 4.350 0.000 0.000 0.203 131 E C 1.703 178.312 176.600 0.015 0.000 1.101 131 E CA 0.304 56.709 56.400 0.008 0.000 0.894 131 E CB 0.124 29.830 29.700 0.010 0.000 0.843 131 E HN 0.528 nan 8.360 nan 0.000 0.552 132 Q N -1.157 118.644 119.800 0.002 0.000 2.548 132 Q HA 0.007 4.347 4.340 0.000 0.000 0.230 132 Q C 1.976 177.969 176.000 -0.012 0.000 0.899 132 Q CA 1.390 57.200 55.803 0.013 0.000 0.936 132 Q CB 0.760 29.499 28.738 0.002 0.000 1.114 132 Q HN 0.326 nan 8.270 nan 0.000 0.606 133 T N -2.400 112.088 114.554 -0.110 0.000 3.010 133 T HA 0.199 4.549 4.350 0.000 0.000 0.257 133 T C 0.901 175.477 174.700 -0.207 0.000 1.020 133 T CA -0.127 61.792 62.100 -0.302 0.000 0.938 133 T CB 0.384 69.001 68.868 -0.418 0.000 1.049 133 T HN -0.127 nan 8.240 nan 0.000 0.522 134 T N 1.284 115.785 114.554 -0.088 0.000 2.874 134 T HA 0.524 4.874 4.350 0.000 0.000 0.281 134 T C 1.593 176.292 174.700 -0.002 0.000 0.994 134 T CA -0.071 62.001 62.100 -0.046 0.000 1.015 134 T CB 1.172 70.023 68.868 -0.028 0.000 1.028 134 T HN 0.266 nan 8.240 nan 0.000 0.523 135 G N -0.775 108.030 108.800 0.008 0.000 2.650 135 G HA2 0.311 4.271 3.960 0.000 0.000 0.214 135 G HA3 0.311 4.271 3.960 0.000 0.000 0.214 135 G C 1.263 176.177 174.900 0.024 0.000 1.136 135 G CA 0.506 45.622 45.100 0.027 0.000 0.789 135 G HN 1.246 nan 8.290 nan 0.000 0.536 136 G N 0.891 109.700 108.800 0.016 0.000 2.417 136 G HA2 -0.357 3.603 3.960 0.000 0.000 0.233 136 G HA3 -0.357 3.603 3.960 0.000 0.000 0.233 136 G C 1.049 175.957 174.900 0.014 0.000 1.103 136 G CA 0.656 45.766 45.100 0.016 0.000 0.647 136 G HN 0.880 nan 8.290 nan 0.000 0.512 137 N N 0.361 119.070 118.700 0.014 0.000 2.251 137 N HA 0.124 4.864 4.740 0.000 0.000 0.217 137 N C 0.532 176.049 175.510 0.010 0.000 1.124 137 N CA -0.077 52.980 53.050 0.012 0.000 0.843 137 N CB 0.105 38.600 38.487 0.013 0.000 1.024 137 N HN 0.262 nan 8.380 nan 0.000 0.501 138 N N 2.336 121.041 118.700 0.010 0.000 3.052 138 N HA 0.008 4.748 4.740 0.000 0.000 0.302 138 N C 0.791 176.305 175.510 0.008 0.000 1.332 138 N CA -0.070 52.985 53.050 0.008 0.000 1.129 138 N CB 0.448 38.938 38.487 0.005 0.000 1.436 138 N HN 0.369 nan 8.380 nan 0.000 0.536 139 K N -0.682 119.723 120.400 0.009 0.000 2.173 139 K HA -0.152 4.168 4.320 0.000 0.000 0.207 139 K C 1.001 177.607 176.600 0.010 0.000 1.046 139 K CA 1.479 57.772 56.287 0.010 0.000 0.929 139 K CB 0.069 32.575 32.500 0.009 0.000 0.720 139 K HN 0.085 nan 8.250 nan 0.000 0.453 140 D N 0.672 121.076 120.400 0.006 0.000 2.084 140 D HA -0.135 4.505 4.640 0.000 0.000 0.194 140 D C 1.854 178.158 176.300 0.007 0.000 0.990 140 D CA 1.251 55.252 54.000 0.002 0.000 0.826 140 D CB -0.293 40.506 40.800 -0.003 0.000 0.971 140 D HN 0.171 nan 8.370 nan 0.000 0.453 141 L N 1.713 122.942 121.223 0.009 0.000 2.042 141 L HA -0.168 4.172 4.340 0.000 0.000 0.210 141 L C 1.950 178.835 176.870 0.025 0.000 1.076 141 L CA 1.711 56.560 54.840 0.014 0.000 0.749 141 L CB -0.571 41.492 42.059 0.007 0.000 0.893 141 L HN -0.115 nan 8.230 nan 0.000 0.432 142 K N -0.326 120.088 120.400 0.023 0.000 1.971 142 K HA -0.211 4.109 4.320 0.000 0.000 0.221 142 K C 1.869 178.498 176.600 0.049 0.000 1.050 142 K CA 1.794 58.099 56.287 0.030 0.000 0.967 142 K CB -0.531 31.984 32.500 0.025 0.000 0.733 142 K HN 0.381 nan 8.250 nan 0.000 0.445 143 N N 0.420 119.148 118.700 0.046 0.000 2.133 143 N HA -0.182 4.558 4.740 0.000 0.000 0.193 143 N C 1.796 177.366 175.510 0.100 0.000 1.012 143 N CA 1.767 54.856 53.050 0.065 0.000 0.871 143 N CB -0.663 37.846 38.487 0.038 0.000 1.011 143 N HN 0.284 nan 8.380 nan 0.000 0.435 144 T N 1.572 116.170 114.554 0.074 0.000 2.708 144 T HA -0.044 4.306 4.350 0.000 0.000 0.266 144 T C 1.943 176.738 174.700 0.157 0.000 1.037 144 T CA 0.925 63.086 62.100 0.101 0.000 1.146 144 T CB -0.051 68.850 68.868 0.054 0.000 0.865 144 T HN 0.112 nan 8.240 nan 0.000 0.435 145 M N 1.404 121.068 119.600 0.107 0.000 2.213 145 M HA -0.036 4.444 4.480 0.000 0.000 0.263 145 M C 2.192 178.561 176.300 0.115 0.000 1.062 145 M CA 1.303 56.661 55.300 0.096 0.000 1.105 145 M CB -1.245 31.389 32.600 0.057 0.000 1.385 145 M HN 0.365 nan 8.290 nan 0.000 0.417 146 Q N -1.143 118.735 119.800 0.131 0.000 1.941 146 Q HA -0.204 4.136 4.340 0.000 0.000 0.201 146 Q C 2.123 178.252 176.000 0.215 0.000 0.982 146 Q CA 1.774 57.657 55.803 0.135 0.000 0.839 146 Q CB -0.681 28.135 28.738 0.130 0.000 0.904 146 Q HN 0.484 nan 8.270 nan 0.000 0.427 147 Y N 1.644 122.057 120.300 0.188 0.000 2.029 147 Y HA -0.342 4.208 4.550 0.000 0.000 0.269 147 Y C 2.051 178.160 175.900 0.348 0.000 1.201 147 Y CA 1.839 60.138 58.100 0.330 0.000 1.115 147 Y CB -0.552 37.968 38.460 0.102 0.000 0.945 147 Y HN 0.092 nan 8.280 nan 0.000 0.497 148 L N -1.012 120.387 121.223 0.293 0.000 2.081 148 L HA -0.271 4.069 4.340 0.000 0.000 0.212 148 L C 2.344 179.270 176.870 0.093 0.000 1.080 148 L CA 2.239 57.180 54.840 0.169 0.000 0.754 148 L CB -0.556 41.610 42.059 0.178 0.000 0.893 148 L HN 0.348 nan 8.230 nan 0.000 0.433 149 T N -1.323 113.286 114.554 0.092 0.000 3.081 149 T HA -0.005 4.345 4.350 0.000 0.000 0.255 149 T C 1.514 176.227 174.700 0.021 0.000 1.113 149 T CA 0.377 62.509 62.100 0.052 0.000 1.082 149 T CB 0.013 68.902 68.868 0.035 0.000 0.939 149 T HN 0.319 nan 8.240 nan 0.000 0.506 150 N N -0.310 118.386 118.700 -0.006 0.000 2.482 150 N HA 0.142 4.882 4.740 0.000 0.000 0.179 150 N C 0.784 176.089 175.510 -0.342 0.000 1.039 150 N CA 0.620 53.569 53.050 -0.168 0.000 0.884 150 N CB 0.164 38.488 38.487 -0.273 0.000 1.113 150 N HN 0.367 nan 8.380 nan 0.000 0.440 151 F N 1.705 121.505 119.950 -0.249 0.000 2.754 151 F HA 0.197 4.724 4.527 0.000 0.000 0.297 151 F C 1.480 177.148 175.800 -0.219 0.000 1.122 151 F CA -0.359 57.459 58.000 -0.303 0.000 1.400 151 F CB -0.312 38.335 39.000 -0.589 0.000 1.117 151 F HN -0.218 nan 8.300 nan 0.000 0.587 152 S N 0.821 116.529 115.700 0.014 0.000 2.586 152 S HA -0.009 4.461 4.470 0.000 0.000 0.256 152 S C 1.069 175.612 174.600 -0.096 0.000 1.392 152 S CA -0.163 58.050 58.200 0.021 0.000 0.983 152 S CB 0.620 63.864 63.200 0.074 0.000 0.897 152 S HN 0.406 nan 8.310 nan 0.000 0.566 153 R N -1.231 119.175 120.500 -0.157 0.000 2.544 153 R HA 0.318 4.658 4.340 0.000 0.000 0.303 153 R C -1.211 174.443 176.300 -1.078 0.000 0.939 153 R CA 0.114 55.824 56.100 -0.651 0.000 1.102 153 R CB 0.542 30.347 30.300 -0.824 0.000 1.440 153 R HN 0.586 nan 8.270 nan 0.000 0.532 154 F N -0.695 119.263 119.950 0.013 0.000 2.573 154 F HA 0.438 4.965 4.527 -0.000 0.000 0.316 154 F C 0.898 176.725 175.800 0.045 0.000 1.148 154 F CA -0.966 57.050 58.000 0.025 0.000 0.940 154 F CB 1.586 40.591 39.000 0.009 0.000 1.214 154 F HN -0.328 nan 8.300 nan 0.000 0.448 155 R N 0.447 121.060 120.500 0.188 0.000 2.087 155 R HA 0.091 4.431 4.340 0.000 0.000 0.216 155 R C -0.170 176.195 176.300 0.108 0.000 1.114 155 R CA 0.477 56.653 56.100 0.126 0.000 1.002 155 R CB 0.168 30.523 30.300 0.091 0.000 0.903 155 R HN 0.595 nan 8.270 nan 0.000 0.445 156 D N 1.015 121.482 120.400 0.113 0.000 2.350 156 D HA -0.051 4.589 4.640 0.000 0.000 0.249 156 D C 0.338 176.678 176.300 0.067 0.000 1.119 156 D CA 0.209 54.256 54.000 0.078 0.000 0.886 156 D CB 1.893 42.734 40.800 0.069 0.000 1.195 156 D HN 0.147 nan 8.370 nan 0.000 0.437 157 Q N 2.029 121.853 119.800 0.040 0.000 2.500 157 Q HA -0.147 4.193 4.340 0.000 0.000 0.213 157 Q C 1.070 177.073 176.000 0.006 0.000 0.974 157 Q CA 1.423 57.238 55.803 0.020 0.000 0.918 157 Q CB 0.208 28.955 28.738 0.014 0.000 0.980 157 Q HN 0.504 nan 8.270 nan 0.000 0.505 158 E N -1.352 118.858 120.200 0.017 0.000 2.057 158 E HA -0.081 4.269 4.350 0.000 0.000 0.190 158 E C 1.882 178.482 176.600 0.001 0.000 0.969 158 E CA 1.377 57.782 56.400 0.008 0.000 0.812 158 E CB 0.070 29.780 29.700 0.018 0.000 0.777 158 E HN 0.597 nan 8.360 nan 0.000 0.455 159 T N -0.304 114.272 114.554 0.037 0.000 2.746 159 T HA -0.131 4.219 4.350 0.000 0.000 0.267 159 T C 2.140 176.778 174.700 -0.104 0.000 1.039 159 T CA 1.091 63.221 62.100 0.051 0.000 1.142 159 T CB -0.711 68.290 68.868 0.221 0.000 0.866 159 T HN -0.067 nan 8.240 nan 0.000 0.444 160 V N 2.094 121.931 119.914 -0.128 0.000 2.469 160 V HA -0.059 4.061 4.120 0.000 0.000 0.251 160 V C 3.019 178.982 176.094 -0.219 0.000 1.064 160 V CA 1.777 63.899 62.300 -0.297 0.000 1.066 160 V CB -1.543 30.202 31.823 -0.130 0.000 0.667 160 V HN 0.717 nan 8.190 nan 0.000 0.461 161 G N -0.306 108.424 108.800 -0.116 0.000 2.433 161 G HA2 -0.212 3.748 3.960 0.000 0.000 0.216 161 G HA3 -0.212 3.748 3.960 0.000 0.000 0.216 161 G C 1.807 176.650 174.900 -0.095 0.000 1.186 161 G CA 1.020 46.069 45.100 -0.084 0.000 0.779 161 G HN 0.601 nan 8.290 nan 0.000 0.543 162 A N 0.083 122.851 122.820 -0.087 0.000 1.908 162 A HA 0.005 4.325 4.320 0.000 0.000 0.218 162 A C 2.621 180.139 177.584 -0.111 0.000 1.181 162 A CA 1.992 53.985 52.037 -0.074 0.000 0.627 162 A CB -0.828 18.146 19.000 -0.044 0.000 0.818 162 A HN 0.285 nan 8.150 nan 0.000 0.445 163 V N 0.336 120.129 119.914 -0.203 0.000 2.220 163 V HA -0.358 3.762 4.120 0.000 0.000 0.250 163 V C 2.437 178.428 176.094 -0.171 0.000 1.056 163 V CA 2.396 64.538 62.300 -0.263 0.000 1.016 163 V CB -0.725 30.755 31.823 -0.572 0.000 0.639 163 V HN 0.608 nan 8.190 nan 0.000 0.446 164 I N -0.668 119.802 120.570 -0.166 0.000 2.052 164 I HA -0.380 3.790 4.170 0.000 0.000 0.235 164 I C 2.734 178.808 176.117 -0.072 0.000 1.046 164 I CA 2.069 63.306 61.300 -0.106 0.000 1.308 164 I CB -0.659 37.287 38.000 -0.090 0.000 1.031 164 I HN 0.398 nan 8.210 nan 0.000 0.395 165 Q N -0.012 119.750 119.800 -0.063 0.000 2.242 165 Q HA -0.286 4.054 4.340 0.000 0.000 0.211 165 Q C 2.149 178.125 176.000 -0.040 0.000 0.992 165 Q CA 1.801 57.578 55.803 -0.043 0.000 0.889 165 Q CB -0.322 28.393 28.738 -0.037 0.000 0.913 165 Q HN 0.428 nan 8.270 nan 0.000 0.422 166 L N 0.246 121.440 121.223 -0.049 0.000 1.993 166 L HA -0.136 4.204 4.340 0.000 0.000 0.206 166 L C 1.977 178.824 176.870 -0.038 0.000 1.074 166 L CA 1.621 56.437 54.840 -0.040 0.000 0.746 166 L CB -0.637 41.397 42.059 -0.042 0.000 0.896 166 L HN 0.166 nan 8.230 nan 0.000 0.435 167 L N -0.316 120.879 121.223 -0.048 0.000 2.083 167 L HA -0.203 4.137 4.340 0.000 0.000 0.209 167 L C 1.897 178.746 176.870 -0.035 0.000 1.083 167 L CA 1.220 56.035 54.840 -0.042 0.000 0.752 167 L CB -0.683 41.346 42.059 -0.051 0.000 0.899 167 L HN 0.254 nan 8.230 nan 0.000 0.433 168 K N 0.482 120.861 120.400 -0.035 0.000 2.914 168 K HA -0.028 4.292 4.320 0.000 0.000 0.246 168 K C 1.052 177.638 176.600 -0.022 0.000 0.949 168 K CA 0.495 56.767 56.287 -0.025 0.000 1.136 168 K CB -0.163 32.324 32.500 -0.022 0.000 0.976 168 K HN 0.316 nan 8.250 nan 0.000 0.473 169 S N -2.405 113.280 115.700 -0.025 0.000 2.846 169 S HA 0.078 4.548 4.470 0.000 0.000 0.249 169 S C 0.901 175.486 174.600 -0.025 0.000 1.028 169 S CA -0.563 57.624 58.200 -0.022 0.000 1.043 169 S CB 0.684 63.872 63.200 -0.019 0.000 0.990 169 S HN 0.037 nan 8.310 nan 0.000 0.564 170 T N 0.614 115.149 114.554 -0.032 0.000 2.990 170 T HA 0.426 4.776 4.350 0.000 0.000 0.250 170 T C 1.598 176.264 174.700 -0.057 0.000 1.041 170 T CA 0.465 62.541 62.100 -0.040 0.000 1.010 170 T CB 0.022 68.865 68.868 -0.041 0.000 1.003 170 T HN 0.959 nan 8.240 nan 0.000 0.499 171 G N 1.939 110.706 108.800 -0.055 0.000 2.175 171 G HA2 -0.267 3.693 3.960 0.000 0.000 0.265 171 G HA3 -0.267 3.693 3.960 0.000 0.000 0.265 171 G C 0.209 175.018 174.900 -0.152 0.000 0.979 171 G CA 0.173 45.229 45.100 -0.074 0.000 0.663 171 G HN 0.510 nan 8.290 nan 0.000 0.533 172 L N 0.726 121.868 121.223 -0.136 0.000 2.479 172 L HA 0.257 4.597 4.340 0.000 0.000 0.270 172 L C 1.146 177.914 176.870 -0.168 0.000 1.236 172 L CA -0.721 54.003 54.840 -0.193 0.000 0.823 172 L CB 0.257 42.268 42.059 -0.081 0.000 1.098 172 L HN 0.186 nan 8.230 nan 0.000 0.500 173 H N 1.615 120.717 119.070 0.052 0.000 2.683 173 H HA 0.091 4.647 4.556 0.000 0.000 0.339 173 H C -1.564 173.815 175.328 0.085 0.000 1.081 173 H CA -2.058 54.031 56.048 0.069 0.000 1.432 173 H CB 0.793 30.604 29.762 0.082 0.000 1.462 173 H HN 0.330 nan 8.280 nan 0.000 0.557 174 P HA -0.263 nan 4.420 nan 0.000 0.222 174 P C 1.449 178.829 177.300 0.133 0.000 1.155 174 P CA 1.562 64.742 63.100 0.134 0.000 0.890 174 P CB -0.094 31.686 31.700 0.134 0.000 0.790 175 F N -0.133 119.851 119.950 0.057 0.000 2.451 175 F HA -0.104 4.423 4.527 0.000 0.000 0.299 175 F C 1.784 177.602 175.800 0.031 0.000 1.101 175 F CA 1.256 59.274 58.000 0.029 0.000 1.436 175 F CB -0.161 38.852 39.000 0.021 0.000 1.074 175 F HN -0.024 nan 8.300 nan 0.000 0.553 176 E N -0.598 119.648 120.200 0.076 0.000 2.099 176 E HA -0.065 4.285 4.350 0.000 0.000 0.191 176 E C 2.188 178.748 176.600 -0.066 0.000 0.962 176 E CA 1.083 57.482 56.400 -0.003 0.000 0.826 176 E CB -0.234 29.512 29.700 0.077 0.000 0.788 176 E HN 0.226 nan 8.360 nan 0.000 0.461 177 V N 1.587 121.485 119.914 -0.026 0.000 2.688 177 V HA -0.262 3.858 4.120 0.000 0.000 0.256 177 V C 2.116 178.167 176.094 -0.072 0.000 1.084 177 V CA 1.761 64.038 62.300 -0.040 0.000 1.103 177 V CB -1.009 30.804 31.823 -0.016 0.000 0.688 177 V HN 0.264 nan 8.190 nan 0.000 0.480 178 A N -0.572 122.177 122.820 -0.120 0.000 1.844 178 A HA -0.074 4.246 4.320 0.000 0.000 0.212 178 A C 2.233 179.702 177.584 -0.192 0.000 1.221 178 A CA 0.895 52.838 52.037 -0.157 0.000 0.607 178 A CB -0.505 18.367 19.000 -0.214 0.000 0.878 178 A HN 0.409 nan 8.150 nan 0.000 0.451 179 Q N -0.080 119.522 119.800 -0.330 0.000 2.112 179 Q HA -0.150 4.190 4.340 0.000 0.000 0.206 179 Q C 2.095 178.021 176.000 -0.123 0.000 0.987 179 Q CA 1.307 56.951 55.803 -0.265 0.000 0.858 179 Q CB -0.594 27.938 28.738 -0.343 0.000 0.905 179 Q HN 0.667 nan 8.270 nan 0.000 0.420 180 L N -0.297 120.867 121.223 -0.099 0.000 2.265 180 L HA -0.121 4.219 4.340 0.000 0.000 0.215 180 L C 1.969 178.829 176.870 -0.017 0.000 1.117 180 L CA 1.015 55.829 54.840 -0.044 0.000 0.782 180 L CB -0.393 41.645 42.059 -0.036 0.000 0.914 180 L HN 0.270 nan 8.230 nan 0.000 0.441 181 G N -1.855 106.929 108.800 -0.027 0.000 2.744 181 G HA2 -0.087 3.873 3.960 0.000 0.000 0.211 181 G HA3 -0.087 3.873 3.960 0.000 0.000 0.211 181 G C 0.976 175.934 174.900 0.096 0.000 1.146 181 G CA 0.654 45.763 45.100 0.015 0.000 0.787 181 G HN 0.447 nan 8.290 nan 0.000 0.534 182 S N -0.315 115.412 115.700 0.044 0.000 2.843 182 S HA 0.576 5.046 4.470 0.000 0.000 0.249 182 S C -0.266 174.350 174.600 0.027 0.000 1.047 182 S CA -0.457 57.781 58.200 0.063 0.000 1.042 182 S CB 0.160 63.388 63.200 0.047 0.000 0.936 182 S HN 0.068 nan 8.310 nan 0.000 0.531 183 L N 1.980 123.214 121.223 0.018 0.000 2.482 183 L HA 0.663 5.003 4.340 0.000 0.000 0.269 183 L C 0.113 176.986 176.870 0.005 0.000 0.967 183 L CA -0.884 53.959 54.840 0.006 0.000 0.851 183 L CB 1.821 43.874 42.059 -0.009 0.000 1.242 183 L HN 0.318 nan 8.230 nan 0.000 0.404 184 A N 2.151 124.969 122.820 -0.004 0.000 2.561 184 A HA 0.319 4.639 4.320 0.000 0.000 0.234 184 A C -0.244 177.336 177.584 -0.006 0.000 1.055 184 A CA 0.388 52.416 52.037 -0.015 0.000 0.756 184 A CB 0.007 18.991 19.000 -0.028 0.000 0.986 184 A HN 0.779 nan 8.150 nan 0.000 0.505 185 C N 2.002 121.298 119.300 -0.006 0.000 2.931 185 C HA 0.439 4.899 4.460 0.000 0.000 0.370 185 C C 0.326 175.314 174.990 -0.004 0.000 1.071 185 C CA -0.740 58.276 59.018 -0.002 0.000 1.266 185 C CB 1.487 29.228 27.740 0.002 0.000 1.691 185 C HN 1.026 nan 8.230 nan 0.000 0.511 186 D N 0.915 121.313 120.400 -0.004 0.000 3.032 186 D HA 0.096 4.736 4.640 0.000 0.000 0.280 186 D C 0.717 177.016 176.300 -0.002 0.000 1.381 186 D CA 0.825 54.822 54.000 -0.004 0.000 1.068 186 D CB -0.425 40.371 40.800 -0.006 0.000 1.148 186 D HN 0.606 nan 8.370 nan 0.000 0.401 187 T N 0.487 115.040 114.554 -0.001 0.000 2.849 187 T HA 0.487 4.837 4.350 0.000 0.000 0.284 187 T C 1.234 175.935 174.700 0.002 0.000 1.004 187 T CA -0.178 61.923 62.100 0.001 0.000 1.021 187 T CB 1.698 70.567 68.868 0.001 0.000 1.013 187 T HN 0.116 nan 8.240 nan 0.000 0.527 188 A N 0.579 123.400 122.820 0.003 0.000 1.872 188 A HA -0.073 4.247 4.320 0.000 0.000 0.214 188 A C 2.091 179.678 177.584 0.006 0.000 1.187 188 A CA 1.268 53.307 52.037 0.004 0.000 0.614 188 A CB -0.818 18.184 19.000 0.003 0.000 0.826 188 A HN 0.940 nan 8.150 nan 0.000 0.442 189 D N -0.255 120.149 120.400 0.006 0.000 2.157 189 D HA -0.250 4.390 4.640 0.000 0.000 0.191 189 D C 1.861 178.166 176.300 0.008 0.000 1.004 189 D CA 1.834 55.838 54.000 0.007 0.000 0.854 189 D CB -0.209 40.595 40.800 0.006 0.000 0.936 189 D HN 0.690 nan 8.370 nan 0.000 0.446 190 E N -0.260 119.944 120.200 0.007 0.000 2.085 190 E HA -0.192 4.158 4.350 0.000 0.000 0.194 190 E C 1.939 178.544 176.600 0.009 0.000 0.994 190 E CA 1.310 57.714 56.400 0.007 0.000 0.801 190 E CB -0.070 29.633 29.700 0.004 0.000 0.743 190 E HN 0.276 nan 8.360 nan 0.000 0.453 191 A N 1.332 124.156 122.820 0.008 0.000 1.840 191 A HA -0.103 4.217 4.320 0.000 0.000 0.214 191 A C 1.994 179.586 177.584 0.014 0.000 1.198 191 A CA 1.240 53.282 52.037 0.008 0.000 0.608 191 A CB -0.300 18.703 19.000 0.005 0.000 0.839 191 A HN 0.080 nan 8.150 nan 0.000 0.443 192 K N -0.373 120.036 120.400 0.014 0.000 2.519 192 K HA -0.073 4.247 4.320 0.000 0.000 0.196 192 K C 1.473 178.087 176.600 0.023 0.000 1.041 192 K CA 1.368 57.667 56.287 0.020 0.000 0.954 192 K CB -0.272 32.238 32.500 0.016 0.000 0.774 192 K HN 0.462 nan 8.250 nan 0.000 0.480 193 T N 0.984 115.550 114.554 0.021 0.000 3.021 193 T HA 0.139 4.489 4.350 0.000 0.000 0.245 193 T C 1.802 176.519 174.700 0.028 0.000 1.028 193 T CA 0.131 62.244 62.100 0.022 0.000 1.139 193 T CB 0.219 69.097 68.868 0.017 0.000 0.884 193 T HN 0.059 nan 8.240 nan 0.000 0.457 194 L N 0.685 121.924 121.223 0.026 0.000 2.217 194 L HA 0.263 4.603 4.340 0.000 0.000 0.211 194 L C 0.479 177.377 176.870 0.047 0.000 1.107 194 L CA 0.975 55.833 54.840 0.031 0.000 0.783 194 L CB -0.142 41.928 42.059 0.020 0.000 0.919 194 L HN 0.221 nan 8.230 nan 0.000 0.442 195 I N 0.370 120.968 120.570 0.047 0.000 2.750 195 I HA 0.162 4.332 4.170 0.000 0.000 0.279 195 I C -1.601 174.558 176.117 0.070 0.000 1.206 195 I CA -1.300 60.043 61.300 0.073 0.000 1.101 195 I CB 1.028 39.058 38.000 0.050 0.000 1.431 195 I HN -0.163 nan 8.210 nan 0.000 0.551 196 P HA -0.161 nan 4.420 nan 0.000 0.219 196 P C 1.285 178.622 177.300 0.062 0.000 1.146 196 P CA 1.234 64.367 63.100 0.055 0.000 0.808 196 P CB 0.112 31.840 31.700 0.046 0.000 0.779 197 S N -1.136 114.617 115.700 0.088 0.000 2.571 197 S HA -0.064 4.406 4.470 0.000 0.000 0.245 197 S C 1.709 176.363 174.600 0.090 0.000 0.976 197 S CA 0.662 58.922 58.200 0.100 0.000 0.954 197 S CB -1.193 62.097 63.200 0.151 0.000 0.756 197 S HN 0.145 nan 8.310 nan 0.000 0.535 198 L N 0.230 121.492 121.223 0.066 0.000 2.496 198 L HA 0.167 4.507 4.340 0.000 0.000 0.189 198 L C 1.872 178.761 176.870 0.033 0.000 1.308 198 L CA 0.121 54.987 54.840 0.043 0.000 0.912 198 L CB -0.968 41.110 42.059 0.032 0.000 1.148 198 L HN 0.157 nan 8.230 nan 0.000 0.537 199 N N -0.015 118.701 118.700 0.027 0.000 3.535 199 N HA -0.317 4.423 4.740 0.000 0.000 0.197 199 N C 1.142 176.662 175.510 0.016 0.000 0.207 199 N CA 2.587 55.650 53.050 0.021 0.000 2.472 199 N CB -1.150 37.351 38.487 0.024 0.000 1.267 199 N HN 0.393 nan 8.380 nan 0.000 0.388 200 N N 1.308 120.019 118.700 0.018 0.000 2.409 200 N HA 0.059 4.799 4.740 0.000 0.000 0.174 200 N C 0.887 176.402 175.510 0.008 0.000 1.037 200 N CA 0.321 53.379 53.050 0.013 0.000 0.898 200 N CB 0.023 38.519 38.487 0.016 0.000 1.010 200 N HN 0.457 nan 8.380 nan 0.000 0.445 201 K N 0.804 121.209 120.400 0.009 0.000 2.589 201 K HA 0.032 4.352 4.320 0.000 0.000 0.195 201 K C 0.267 176.858 176.600 -0.015 0.000 1.040 201 K CA 0.527 56.810 56.287 -0.006 0.000 0.950 201 K CB 0.486 32.978 32.500 -0.013 0.000 0.781 201 K HN 0.220 nan 8.250 nan 0.000 0.486 202 I N 0.346 120.911 120.570 -0.007 0.000 2.744 202 I HA -0.080 4.090 4.170 0.000 0.000 0.285 202 I C -0.658 175.456 176.117 -0.004 0.000 1.530 202 I CA -0.474 60.820 61.300 -0.010 0.000 1.064 202 I CB 1.859 39.851 38.000 -0.014 0.000 1.429 202 I HN 0.019 nan 8.210 nan 0.000 0.425 203 S N 4.393 120.091 115.700 -0.004 0.000 2.558 203 S HA 0.024 4.494 4.470 0.000 0.000 0.287 203 S C 0.725 175.325 174.600 -0.001 0.000 1.321 203 S CA -0.100 58.099 58.200 -0.002 0.000 1.048 203 S CB 0.893 64.091 63.200 -0.002 0.000 0.844 203 S HN 0.632 nan 8.310 nan 0.000 0.512 204 D N 1.778 122.178 120.400 0.000 0.000 2.092 204 D HA -0.138 4.502 4.640 0.000 0.000 0.193 204 D C 1.500 177.800 176.300 -0.000 0.000 0.994 204 D CA 1.630 55.631 54.000 0.001 0.000 0.828 204 D CB -0.430 40.371 40.800 0.002 0.000 0.963 204 D HN 0.688 nan 8.370 nan 0.000 0.450 205 D N 0.906 121.306 120.400 -0.000 0.000 2.126 205 D HA -0.178 4.462 4.640 0.000 0.000 0.190 205 D C 1.938 178.237 176.300 -0.002 0.000 1.001 205 D CA 0.921 54.920 54.000 -0.001 0.000 0.841 205 D CB -0.179 40.620 40.800 -0.001 0.000 0.949 205 D HN 0.351 nan 8.370 nan 0.000 0.446 206 E N 0.172 120.370 120.200 -0.003 0.000 2.058 206 E HA -0.172 4.178 4.350 0.000 0.000 0.194 206 E C 2.235 178.832 176.600 -0.005 0.000 0.997 206 E CA 0.362 56.760 56.400 -0.004 0.000 0.801 206 E CB -0.207 29.489 29.700 -0.006 0.000 0.746 206 E HN 0.096 nan 8.360 nan 0.000 0.450 207 L N 1.601 122.822 121.223 -0.004 0.000 2.187 207 L HA -0.191 4.149 4.340 0.000 0.000 0.213 207 L C 1.927 178.796 176.870 -0.002 0.000 1.100 207 L CA 1.812 56.650 54.840 -0.004 0.000 0.765 207 L CB -0.313 41.745 42.059 -0.002 0.000 0.904 207 L HN 0.048 nan 8.230 nan 0.000 0.437 208 E N -1.106 119.094 120.200 -0.001 0.000 2.216 208 E HA -0.120 4.230 4.350 0.000 0.000 0.192 208 E C 2.245 178.845 176.600 0.000 0.000 0.988 208 E CA 0.464 56.864 56.400 0.000 0.000 0.834 208 E CB 0.051 29.751 29.700 -0.000 0.000 0.772 208 E HN 0.425 nan 8.360 nan 0.000 0.479 209 R N -0.115 120.385 120.500 -0.001 0.000 2.148 209 R HA 0.017 4.357 4.340 0.000 0.000 0.223 209 R C 2.095 178.396 176.300 0.001 0.000 1.088 209 R CA 0.727 56.827 56.100 -0.000 0.000 0.985 209 R CB 0.017 30.316 30.300 -0.002 0.000 0.880 209 R HN 0.276 nan 8.270 nan 0.000 0.451 210 I N 0.489 121.058 120.570 -0.001 0.000 2.406 210 I HA -0.217 3.953 4.170 0.000 0.000 0.249 210 I C 1.987 178.108 176.117 0.007 0.000 1.122 210 I CA 1.064 62.364 61.300 -0.000 0.000 1.431 210 I CB -0.056 37.941 38.000 -0.005 0.000 1.087 210 I HN 0.152 nan 8.210 nan 0.000 0.424 211 L N 0.398 121.625 121.223 0.006 0.000 2.313 211 L HA -0.103 4.237 4.340 0.000 0.000 0.214 211 L C 2.390 179.267 176.870 0.011 0.000 1.119 211 L CA 0.916 55.762 54.840 0.010 0.000 0.809 211 L CB -0.283 41.780 42.059 0.006 0.000 0.933 211 L HN 0.169 nan 8.230 nan 0.000 0.449 212 K N -0.104 120.300 120.400 0.007 0.000 2.103 212 K HA -0.098 4.222 4.320 0.000 0.000 0.204 212 K C 1.544 178.151 176.600 0.012 0.000 1.052 212 K CA 0.874 57.164 56.287 0.006 0.000 0.945 212 K CB 0.117 32.619 32.500 0.003 0.000 0.722 212 K HN 0.261 nan 8.250 nan 0.000 0.443 213 E N 0.593 120.802 120.200 0.015 0.000 2.489 213 E HA 0.007 4.357 4.350 0.000 0.000 0.193 213 E C 1.591 178.216 176.600 0.041 0.000 1.057 213 E CA 0.168 56.581 56.400 0.021 0.000 0.866 213 E CB 0.325 30.033 29.700 0.014 0.000 0.916 213 E HN 0.291 nan 8.360 nan 0.000 0.500 214 L N 0.265 121.516 121.223 0.048 0.000 2.221 214 L HA -0.075 4.265 4.340 0.000 0.000 0.202 214 L C 2.653 179.573 176.870 0.084 0.000 1.074 214 L CA 0.872 55.768 54.840 0.093 0.000 0.795 214 L CB -0.296 41.816 42.059 0.087 0.000 0.960 214 L HN 0.119 nan 8.230 nan 0.000 0.458 215 S N -0.080 115.639 115.700 0.032 0.000 2.399 215 S HA -0.179 4.291 4.470 0.000 0.000 0.231 215 S C 1.626 176.225 174.600 -0.001 0.000 1.022 215 S CA 1.622 59.821 58.200 -0.003 0.000 0.983 215 S CB -0.448 62.744 63.200 -0.013 0.000 0.803 215 S HN 0.361 nan 8.310 nan 0.000 0.480 216 N N 1.716 120.427 118.700 0.018 0.000 2.142 216 N HA 0.150 4.890 4.740 0.000 0.000 0.186 216 N C 1.650 177.183 175.510 0.038 0.000 1.023 216 N CA 1.456 54.517 53.050 0.019 0.000 0.852 216 N CB -0.467 38.032 38.487 0.020 0.000 0.998 216 N HN 0.409 nan 8.380 nan 0.000 0.424 217 L N 0.500 121.773 121.223 0.083 0.000 2.395 217 L HA 0.024 4.364 4.340 0.000 0.000 0.218 217 L C 0.647 177.610 176.870 0.154 0.000 1.130 217 L CA 0.266 55.194 54.840 0.147 0.000 0.826 217 L CB -0.459 41.727 42.059 0.211 0.000 0.941 217 L HN 0.280 nan 8.230 nan 0.000 0.451 218 E N 2.034 122.259 120.200 0.043 0.000 2.558 218 E HA -0.065 4.285 4.350 0.000 0.000 0.235 218 E C -0.166 176.324 176.600 -0.184 0.000 1.217 218 E CA -0.281 56.004 56.400 -0.192 0.000 0.955 218 E CB 0.116 29.704 29.700 -0.187 0.000 1.027 218 E HN 0.097 nan 8.360 nan 0.000 0.491 219 T N 4.059 118.492 114.554 -0.202 0.000 2.934 219 T HA -0.034 4.316 4.350 0.000 0.000 0.321 219 T C 0.709 175.342 174.700 -0.111 0.000 1.080 219 T CA 0.095 62.143 62.100 -0.087 0.000 1.132 219 T CB 0.375 69.228 68.868 -0.024 0.000 1.039 219 T HN 0.388 nan 8.240 nan 0.000 0.543 220 L N 1.449 122.664 121.223 -0.014 0.000 2.543 220 L HA 0.474 4.814 4.340 0.000 0.000 0.231 220 L C -0.348 176.655 176.870 0.221 0.000 1.194 220 L CA -0.681 54.169 54.840 0.017 0.000 0.823 220 L CB 0.373 42.447 42.059 0.025 0.000 1.374 220 L HN 0.546 nan 8.230 nan 0.000 0.507 221 Y N 0.000 120.259 120.300 -0.069 0.000 2.660 221 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 221 Y CA 0.000 58.060 58.100 -0.067 0.000 1.940 221 Y CB 0.000 38.410 38.460 -0.083 0.000 1.050 221 Y HN 0.000 nan 8.280 nan 0.000 0.758