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 1wcm_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 0.000 174.599 174.600 -0.001 0.000 1.055 4 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 4 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 5 T N 0.570 115.123 114.554 -0.002 0.000 3.442 5 T HA 0.936 5.286 4.350 -0.000 0.000 0.295 5 T C 0.888 175.586 174.700 -0.003 0.000 1.007 5 T CA 1.213 63.312 62.100 -0.000 0.000 0.962 5 T CB -1.234 67.637 68.868 0.005 0.000 1.187 5 T HN 2.527 nan 8.240 nan 0.000 0.490 6 S N -0.119 115.577 115.700 -0.008 0.000 3.831 6 S HA 0.350 4.820 4.470 -0.000 0.000 0.700 6 S C 0.684 175.275 174.600 -0.016 0.000 1.229 6 S CA 1.037 59.229 58.200 -0.013 0.000 0.828 6 S CB -0.997 62.198 63.200 -0.008 0.000 1.116 6 S HN 1.889 nan 8.310 nan 0.000 0.347 7 T N 0.133 114.671 114.554 -0.027 0.000 3.317 7 T HA 0.770 5.120 4.350 -0.000 0.000 0.361 7 T C 1.327 176.007 174.700 -0.032 0.000 1.499 7 T CA 0.632 62.712 62.100 -0.033 0.000 1.529 7 T CB -1.258 67.571 68.868 -0.065 0.000 0.997 7 T HN 2.550 nan 8.240 nan 0.000 0.624 8 F N -1.259 118.685 119.950 -0.010 0.000 3.033 8 F HA 0.079 4.606 4.527 -0.000 0.000 0.313 8 F C 0.575 176.367 175.800 -0.012 0.000 0.733 8 F CA 2.161 60.161 58.000 -0.001 0.000 0.978 8 F CB -2.208 36.797 39.000 0.008 0.000 1.392 8 F HN 1.915 nan 8.300 nan 0.000 0.350 9 Q N -1.365 118.420 119.800 -0.026 0.000 2.281 9 Q HA 0.788 5.128 4.340 -0.000 0.000 0.263 9 Q C -0.219 175.762 176.000 -0.031 0.000 0.989 9 Q CA 0.333 56.119 55.803 -0.028 0.000 0.852 9 Q CB 0.300 29.015 28.738 -0.038 0.000 1.337 9 Q HN 2.427 nan 8.270 nan 0.000 0.418 10 T N 1.044 115.584 114.554 -0.024 0.000 3.316 10 T HA 0.605 4.955 4.350 -0.000 0.000 0.341 10 T C 0.708 175.393 174.700 -0.025 0.000 1.397 10 T CA 0.246 62.332 62.100 -0.023 0.000 1.085 10 T CB -0.642 68.216 68.868 -0.017 0.000 1.160 10 T HN 1.488 nan 8.240 nan 0.000 0.694 11 R N 1.832 122.313 120.500 -0.032 0.000 2.540 11 R HA 0.542 4.882 4.340 -0.000 0.000 0.317 11 R C 0.918 177.202 176.300 -0.026 0.000 1.233 11 R CA 0.185 56.267 56.100 -0.032 0.000 1.003 11 R CB -1.629 28.647 30.300 -0.040 0.000 1.034 11 R HN 1.129 nan 8.270 nan 0.000 0.483 12 R N 1.649 122.136 120.500 -0.021 0.000 3.419 12 R HA 0.269 4.609 4.340 -0.000 0.000 0.236 12 R C 0.988 177.278 176.300 -0.017 0.000 1.375 12 R CA 0.728 56.818 56.100 -0.017 0.000 0.977 12 R CB -1.687 28.604 30.300 -0.015 0.000 1.121 12 R HN 1.409 nan 8.270 nan 0.000 0.516 13 R N 1.045 121.534 120.500 -0.018 0.000 2.474 13 R HA 0.460 4.800 4.340 -0.000 0.000 0.339 13 R C 0.876 177.167 176.300 -0.014 0.000 1.033 13 R CA 0.372 56.462 56.100 -0.017 0.000 0.997 13 R CB -0.854 29.435 30.300 -0.018 0.000 0.963 13 R HN 1.326 nan 8.270 nan 0.000 0.438 14 R N 2.529 123.021 120.500 -0.013 0.000 2.870 14 R HA 0.634 4.974 4.340 -0.000 0.000 0.254 14 R C 1.975 178.269 176.300 -0.010 0.000 1.392 14 R CA 0.893 56.987 56.100 -0.011 0.000 1.322 14 R CB -1.302 28.991 30.300 -0.011 0.000 1.205 14 R HN 2.418 nan 8.270 nan 0.000 0.597 15 L N -0.369 120.848 121.223 -0.010 0.000 3.408 15 L HA -0.318 4.022 4.340 -0.000 0.000 0.169 15 L C 1.920 178.784 176.870 -0.010 0.000 4.458 15 L CA 3.629 58.463 54.840 -0.009 0.000 0.440 15 L CB -2.333 39.721 42.059 -0.008 0.000 3.559 15 L HN 1.566 nan 8.230 nan 0.000 0.676 16 K N 1.202 121.596 120.400 -0.010 0.000 2.121 16 K HA 0.694 5.014 4.320 -0.000 0.000 0.235 16 K C 0.706 177.299 176.600 -0.011 0.000 1.200 16 K CA 0.925 57.206 56.287 -0.010 0.000 1.115 16 K CB -1.147 31.347 32.500 -0.009 0.000 1.474 16 K HN 2.427 nan 8.250 nan 0.000 0.295 17 K N 0.836 121.228 120.400 -0.012 0.000 2.121 17 K HA 0.585 4.905 4.320 -0.000 0.000 0.235 17 K C -0.002 176.590 176.600 -0.014 0.000 1.200 17 K CA 0.485 56.764 56.287 -0.014 0.000 1.115 17 K CB -0.656 31.835 32.500 -0.015 0.000 1.474 17 K HN 1.567 nan 8.250 nan 0.000 0.295 18 V N -0.825 119.081 119.914 -0.013 0.000 2.610 18 V HA 0.822 4.942 4.120 -0.000 0.000 0.298 18 V C 0.171 176.258 176.094 -0.012 0.000 1.067 18 V CA 0.400 62.693 62.300 -0.012 0.000 0.894 18 V CB 1.235 33.053 31.823 -0.010 0.000 1.015 18 V HN 0.988 nan 8.190 nan 0.000 0.432 19 E N 2.165 122.357 120.200 -0.013 0.000 1.213 19 E HA 0.356 4.706 4.350 -0.000 0.000 0.201 19 E C 0.775 177.366 176.600 -0.015 0.000 0.861 19 E CA 1.160 57.552 56.400 -0.013 0.000 0.901 19 E CB -1.148 28.544 29.700 -0.015 0.000 4.650 19 E HN 2.577 nan 8.360 nan 0.000 0.603 20 E N 1.135 121.325 120.200 -0.017 0.000 2.888 20 E HA 0.296 4.646 4.350 -0.000 0.000 0.225 20 E C 0.790 177.381 176.600 -0.015 0.000 1.014 20 E CA 1.975 58.364 56.400 -0.018 0.000 0.875 20 E CB -2.525 27.165 29.700 -0.017 0.000 1.034 20 E HN 1.903 nan 8.360 nan 0.000 0.432 21 E N -0.126 120.064 120.200 -0.016 0.000 2.688 21 E HA 0.344 4.694 4.350 -0.000 0.000 0.274 21 E C 0.683 177.276 176.600 -0.012 0.000 1.380 21 E CA 0.703 57.095 56.400 -0.013 0.000 1.262 21 E CB -0.272 29.419 29.700 -0.015 0.000 1.009 21 E HN 1.749 nan 8.360 nan 0.000 0.494 22 E N 1.063 121.256 120.200 -0.011 0.000 2.319 22 E HA 0.416 4.766 4.350 -0.000 0.000 0.268 22 E C -0.253 176.338 176.600 -0.015 0.000 1.050 22 E CA -0.302 56.092 56.400 -0.010 0.000 0.878 22 E CB 0.522 30.218 29.700 -0.007 0.000 1.066 22 E HN 0.525 nan 8.360 nan 0.000 0.406 23 N N 0.255 118.945 118.700 -0.016 0.000 2.437 23 N HA 0.629 5.369 4.740 -0.000 0.000 0.259 23 N C -0.843 174.647 175.510 -0.034 0.000 0.983 23 N CA 0.199 53.232 53.050 -0.029 0.000 0.937 23 N CB 1.580 40.052 38.487 -0.024 0.000 1.122 23 N HN 0.840 nan 8.380 nan 0.000 0.499 24 A N 0.740 123.532 122.820 -0.047 0.000 2.564 24 A HA 0.688 5.008 4.320 -0.000 0.000 0.291 24 A C -0.910 176.654 177.584 -0.032 0.000 1.102 24 A CA -0.660 51.360 52.037 -0.029 0.000 0.660 24 A CB 0.480 19.476 19.000 -0.005 0.000 1.283 24 A HN 0.477 nan 8.150 nan 0.000 0.430 25 A N 0.472 123.303 122.820 0.020 0.000 3.029 25 A HA 0.490 4.810 4.320 -0.000 0.000 0.251 25 A C 0.555 178.179 177.584 0.066 0.000 1.749 25 A CA 0.897 52.980 52.037 0.077 0.000 1.386 25 A CB -1.332 17.751 19.000 0.138 0.000 1.043 25 A HN 0.913 nan 8.150 nan 0.000 0.638 26 T N -0.352 114.221 114.554 0.032 0.000 3.091 26 T HA 0.276 4.626 4.350 -0.000 0.000 0.277 26 T C 0.706 175.421 174.700 0.026 0.000 0.996 26 T CA -0.096 62.023 62.100 0.033 0.000 0.897 26 T CB -0.365 68.512 68.868 0.015 0.000 1.109 26 T HN 0.569 nan 8.240 nan 0.000 0.534 27 L N 0.309 121.543 121.223 0.018 0.000 4.429 27 L HA -0.206 4.134 4.340 -0.000 0.000 0.422 27 L C 0.089 176.931 176.870 -0.047 0.000 1.149 27 L CA 0.671 55.508 54.840 -0.006 0.000 0.972 27 L CB -1.553 40.533 42.059 0.046 0.000 2.059 27 L HN 0.448 nan 8.230 nan 0.000 0.870 28 Q N 1.191 120.963 119.800 -0.046 0.000 2.421 28 Q HA 0.577 4.917 4.340 -0.000 0.000 0.242 28 Q C -0.304 175.666 176.000 -0.049 0.000 1.024 28 Q CA -0.118 55.661 55.803 -0.040 0.000 0.891 28 Q CB 1.061 29.784 28.738 -0.026 0.000 1.222 28 Q HN 0.358 nan 8.270 nan 0.000 0.483 29 L N 0.533 121.735 121.223 -0.034 0.000 2.322 29 L HA 0.598 4.938 4.340 -0.000 0.000 0.269 29 L C 0.922 177.830 176.870 0.063 0.000 1.012 29 L CA -1.232 53.614 54.840 0.010 0.000 0.815 29 L CB 1.087 43.159 42.059 0.021 0.000 1.295 29 L HN 0.582 nan 8.230 nan 0.000 0.438 30 G N 0.265 109.133 108.800 0.113 0.000 2.469 30 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.229 30 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.229 30 G C 0.592 175.433 174.900 -0.098 0.000 1.222 30 G CA -0.043 45.064 45.100 0.012 0.000 0.861 30 G HN 0.873 nan 8.290 nan 0.000 0.538 31 Q N 0.582 120.308 119.800 -0.122 0.000 2.197 31 Q HA -0.215 4.125 4.340 -0.000 0.000 0.211 31 Q C 2.115 177.969 176.000 -0.242 0.000 0.993 31 Q CA 1.884 57.603 55.803 -0.139 0.000 0.883 31 Q CB -0.039 28.629 28.738 -0.116 0.000 0.916 31 Q HN 0.740 nan 8.270 nan 0.000 0.418 32 E N -0.544 119.390 120.200 -0.443 0.000 2.515 32 E HA -0.090 4.260 4.350 -0.000 0.000 0.201 32 E C -0.200 175.788 176.600 -1.020 0.000 1.071 32 E CA 0.651 56.614 56.400 -0.728 0.000 0.880 32 E CB 0.124 29.278 29.700 -0.910 0.000 0.828 32 E HN 0.319 nan 8.360 nan 0.000 0.540 33 F N -0.281 119.645 119.950 -0.040 0.000 2.790 33 F HA 0.245 4.772 4.527 -0.000 0.000 0.371 33 F C 0.408 176.180 175.800 -0.048 0.000 1.293 33 F CA -0.840 57.134 58.000 -0.043 0.000 1.205 33 F CB 0.312 39.275 39.000 -0.063 0.000 1.047 33 F HN -0.210 nan 8.300 nan 0.000 0.510 34 Q N 0.204 120.021 119.800 0.029 0.000 2.631 34 Q HA 0.169 4.509 4.340 -0.000 0.000 0.210 34 Q C 0.801 176.819 176.000 0.029 0.000 1.094 34 Q CA -0.298 55.510 55.803 0.008 0.000 1.055 34 Q CB 0.942 29.665 28.738 -0.024 0.000 1.261 34 Q HN 0.326 nan 8.270 nan 0.000 0.615 35 L N 0.037 121.261 121.223 0.001 0.000 2.509 35 L HA 0.015 4.355 4.340 -0.000 0.000 0.222 35 L C 0.405 177.288 176.870 0.021 0.000 1.123 35 L CA 1.095 55.944 54.840 0.016 0.000 0.856 35 L CB -0.018 42.031 42.059 -0.016 0.000 0.985 35 L HN 0.351 nan 8.230 nan 0.000 0.456 36 K N 1.612 122.016 120.400 0.006 0.000 2.598 36 K HA 0.216 4.536 4.320 -0.000 0.000 0.226 36 K C -0.223 176.379 176.600 0.003 0.000 1.156 36 K CA -0.177 56.113 56.287 0.005 0.000 1.122 36 K CB 0.251 32.749 32.500 -0.004 0.000 1.739 36 K HN 0.293 nan 8.250 nan 0.000 0.472 37 Q N 0.464 120.272 119.800 0.014 0.000 2.185 37 Q HA 0.508 4.848 4.340 -0.000 0.000 0.225 37 Q C -0.360 175.646 176.000 0.010 0.000 0.983 37 Q CA -0.814 54.994 55.803 0.007 0.000 0.950 37 Q CB 1.153 29.902 28.738 0.019 0.000 1.176 37 Q HN 0.216 nan 8.270 nan 0.000 0.510 38 I N 1.589 122.162 120.570 0.006 0.000 2.377 38 I HA 0.278 4.448 4.170 -0.000 0.000 0.293 38 I C -0.309 175.823 176.117 0.025 0.000 0.987 38 I CA -0.931 60.374 61.300 0.008 0.000 1.185 38 I CB 1.593 39.593 38.000 -0.001 0.000 1.341 38 I HN 0.699 nan 8.210 nan 0.000 0.455 39 N N 3.936 122.650 118.700 0.024 0.000 2.424 39 N HA 0.039 4.779 4.740 -0.000 0.000 0.257 39 N C 1.397 176.935 175.510 0.045 0.000 1.250 39 N CA -0.143 52.938 53.050 0.052 0.000 0.946 39 N CB 0.631 39.130 38.487 0.020 0.000 1.175 39 N HN 0.594 nan 8.380 nan 0.000 0.477 40 H N 1.173 120.247 119.070 0.007 0.000 2.353 40 H HA -0.097 4.459 4.556 -0.000 0.000 0.300 40 H C 0.740 176.071 175.328 0.004 0.000 1.090 40 H CA 1.639 57.690 56.048 0.005 0.000 1.327 40 H CB -0.328 29.438 29.762 0.006 0.000 1.383 40 H HN 0.677 nan 8.280 nan 0.000 0.508 41 Q N 0.696 119.973 119.800 -0.872 0.000 2.376 41 Q HA -0.045 4.295 4.340 -0.000 0.000 0.211 41 Q C 1.086 176.955 176.000 -0.219 0.000 0.986 41 Q CA 1.120 56.587 55.803 -0.560 0.000 0.886 41 Q CB -0.047 28.409 28.738 -0.470 0.000 0.927 41 Q HN 0.890 nan 8.270 nan 0.000 0.457 42 G N 0.283 108.996 108.800 -0.145 0.000 2.134 42 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.209 42 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.209 42 G C -0.336 174.531 174.900 -0.056 0.000 0.993 42 G CA -0.072 44.986 45.100 -0.071 0.000 0.669 42 G HN 0.328 nan 8.290 nan 0.000 0.519 43 E N -0.119 120.043 120.200 -0.062 0.000 2.284 43 E HA 0.592 4.942 4.350 -0.000 0.000 0.255 43 E C 0.003 176.591 176.600 -0.020 0.000 1.052 43 E CA -0.832 55.545 56.400 -0.039 0.000 0.904 43 E CB 1.226 30.900 29.700 -0.042 0.000 1.217 43 E HN 0.441 nan 8.360 nan 0.000 0.438 44 E N 0.806 121.000 120.200 -0.010 0.000 2.250 44 E HA 0.358 4.708 4.350 -0.000 0.000 0.269 44 E C -0.680 175.925 176.600 0.008 0.000 1.018 44 E CA -0.382 56.018 56.400 -0.000 0.000 0.873 44 E CB 1.555 31.255 29.700 0.001 0.000 1.134 44 E HN 0.297 nan 8.360 nan 0.000 0.403 45 E N 1.152 121.362 120.200 0.017 0.000 2.381 45 E HA 0.074 4.424 4.350 -0.000 0.000 0.286 45 E C -1.292 175.329 176.600 0.034 0.000 0.960 45 E CA -0.329 56.087 56.400 0.025 0.000 0.793 45 E CB 1.505 31.223 29.700 0.030 0.000 1.225 45 E HN 0.409 nan 8.360 nan 0.000 0.420 46 E N 2.374 122.597 120.200 0.038 0.000 2.459 46 E HA -0.024 4.326 4.350 -0.000 0.000 0.264 46 E C 0.319 176.954 176.600 0.058 0.000 1.055 46 E CA -0.119 56.310 56.400 0.048 0.000 0.957 46 E CB 0.596 30.327 29.700 0.052 0.000 0.952 46 E HN 0.328 nan 8.360 nan 0.000 0.448 47 L N 2.466 123.731 121.223 0.070 0.000 2.472 47 L HA -0.021 4.319 4.340 -0.000 0.000 0.273 47 L C 0.027 176.945 176.870 0.079 0.000 1.254 47 L CA 0.654 55.547 54.840 0.088 0.000 0.823 47 L CB 0.337 42.459 42.059 0.104 0.000 1.096 47 L HN 0.500 nan 8.230 nan 0.000 0.521 48 I N 2.849 123.468 120.570 0.081 0.000 2.428 48 I HA 0.222 4.392 4.170 -0.000 0.000 0.279 48 I C 0.234 176.385 176.117 0.057 0.000 1.040 48 I CA -0.528 60.809 61.300 0.062 0.000 1.171 48 I CB 0.726 38.759 38.000 0.056 0.000 1.312 48 I HN 0.540 nan 8.210 nan 0.000 0.470 49 A N 8.165 131.019 122.820 0.057 0.000 2.316 49 A HA 0.634 4.954 4.320 -0.000 0.000 0.311 49 A C -0.284 177.316 177.584 0.026 0.000 1.339 49 A CA -0.362 51.709 52.037 0.056 0.000 0.960 49 A CB 0.256 19.297 19.000 0.069 0.000 1.152 49 A HN 0.664 nan 8.150 nan 0.000 0.547 50 L N 3.447 124.684 121.223 0.024 0.000 2.272 50 L HA 0.291 4.631 4.340 -0.000 0.000 0.289 50 L C -0.202 176.675 176.870 0.011 0.000 1.032 50 L CA -0.803 54.046 54.840 0.014 0.000 0.810 50 L CB 1.386 43.457 42.059 0.020 0.000 1.205 50 L HN 0.926 nan 8.230 nan 0.000 0.422 51 N N 3.836 122.538 118.700 0.002 0.000 2.498 51 N HA 0.433 5.173 4.740 -0.000 0.000 0.287 51 N C -0.219 175.323 175.510 0.055 0.000 1.097 51 N CA -0.714 52.343 53.050 0.011 0.000 0.973 51 N CB 0.934 39.417 38.487 -0.006 0.000 1.153 51 N HN 0.383 nan 8.380 nan 0.000 0.472 52 L N 0.717 121.993 121.223 0.089 0.000 2.456 52 L HA -0.188 4.152 4.340 -0.000 0.000 0.291 52 L C 1.102 178.059 176.870 0.144 0.000 1.299 52 L CA 1.082 55.998 54.840 0.127 0.000 0.822 52 L CB -0.111 42.035 42.059 0.145 0.000 1.070 52 L HN 1.107 nan 8.230 nan 0.000 0.576 53 S N -2.245 113.546 115.700 0.153 0.000 3.119 53 S HA -0.334 4.136 4.470 -0.000 0.000 0.298 53 S C 0.786 175.475 174.600 0.149 0.000 1.294 53 S CA 1.633 59.944 58.200 0.184 0.000 1.091 53 S CB -1.498 61.878 63.200 0.294 0.000 1.271 53 S HN 0.968 nan 8.310 nan 0.000 0.693 54 E N 0.088 120.340 120.200 0.088 0.000 2.414 54 E HA 0.517 4.867 4.350 -0.000 0.000 0.208 54 E C 1.888 178.511 176.600 0.037 0.000 0.820 54 E CA 0.325 56.745 56.400 0.033 0.000 1.143 54 E CB -0.295 29.398 29.700 -0.012 0.000 1.150 54 E HN 0.617 nan 8.360 nan 0.000 0.540 55 A N 1.649 124.501 122.820 0.053 0.000 1.898 55 A HA -0.035 4.285 4.320 -0.000 0.000 0.214 55 A C 2.187 179.804 177.584 0.054 0.000 1.183 55 A CA 1.117 53.183 52.037 0.048 0.000 0.622 55 A CB -0.454 18.580 19.000 0.056 0.000 0.824 55 A HN 0.179 nan 8.150 nan 0.000 0.444 56 R N -0.171 120.374 120.500 0.075 0.000 2.117 56 R HA -0.124 4.216 4.340 -0.000 0.000 0.243 56 R C 1.755 178.087 176.300 0.054 0.000 1.143 56 R CA 1.643 57.787 56.100 0.073 0.000 0.968 56 R CB -0.349 30.007 30.300 0.094 0.000 0.863 56 R HN 0.552 nan 8.270 nan 0.000 0.444 57 L N -0.365 120.888 121.223 0.051 0.000 2.095 57 L HA -0.080 4.260 4.340 -0.000 0.000 0.204 57 L C 2.358 179.241 176.870 0.023 0.000 1.080 57 L CA 0.587 55.449 54.840 0.036 0.000 0.759 57 L CB -0.263 41.817 42.059 0.035 0.000 0.914 57 L HN 0.056 nan 8.230 nan 0.000 0.439 58 V N 0.131 120.058 119.914 0.021 0.000 2.358 58 V HA -0.259 3.861 4.120 -0.000 0.000 0.246 58 V C 2.338 178.437 176.094 0.009 0.000 1.047 58 V CA 1.567 63.875 62.300 0.013 0.000 1.035 58 V CB -0.238 31.593 31.823 0.013 0.000 0.658 58 V HN 0.294 nan 8.190 nan 0.000 0.452 59 I N 0.186 120.764 120.570 0.014 0.000 2.179 59 I HA -0.277 3.893 4.170 -0.000 0.000 0.242 59 I C 2.626 178.743 176.117 -0.000 0.000 1.088 59 I CA 2.036 63.340 61.300 0.006 0.000 1.357 59 I CB -0.349 37.660 38.000 0.014 0.000 1.051 59 I HN 0.336 nan 8.210 nan 0.000 0.409 60 K N 1.328 121.733 120.400 0.008 0.000 2.001 60 K HA -0.283 4.037 4.320 -0.000 0.000 0.214 60 K C 1.991 178.588 176.600 -0.005 0.000 1.050 60 K CA 1.998 58.286 56.287 0.003 0.000 0.934 60 K CB -0.310 32.197 32.500 0.012 0.000 0.718 60 K HN 0.208 nan 8.250 nan 0.000 0.443 61 E N -0.233 119.968 120.200 0.000 0.000 2.113 61 E HA -0.315 4.035 4.350 -0.000 0.000 0.210 61 E C 1.896 178.490 176.600 -0.011 0.000 1.040 61 E CA 1.900 58.299 56.400 -0.002 0.000 0.847 61 E CB -0.256 29.445 29.700 0.002 0.000 0.755 61 E HN 0.553 nan 8.360 nan 0.000 0.459 62 A N 0.875 123.685 122.820 -0.016 0.000 1.854 62 A HA -0.118 4.202 4.320 -0.000 0.000 0.214 62 A C 2.152 179.706 177.584 -0.051 0.000 1.192 62 A CA 0.705 52.724 52.037 -0.029 0.000 0.611 62 A CB -0.619 18.364 19.000 -0.028 0.000 0.832 62 A HN 0.258 nan 8.150 nan 0.000 0.442 63 L N 0.046 121.237 121.223 -0.054 0.000 2.211 63 L HA -0.212 4.128 4.340 -0.000 0.000 0.216 63 L C 2.471 179.294 176.870 -0.079 0.000 1.092 63 L CA 1.668 56.461 54.840 -0.079 0.000 0.767 63 L CB -0.841 41.185 42.059 -0.055 0.000 0.894 63 L HN 0.292 nan 8.230 nan 0.000 0.437 64 V N -0.739 119.146 119.914 -0.047 0.000 2.283 64 V HA -0.189 3.931 4.120 -0.000 0.000 0.239 64 V C 2.154 178.231 176.094 -0.029 0.000 1.035 64 V CA 1.143 63.423 62.300 -0.032 0.000 1.018 64 V CB -0.348 31.466 31.823 -0.015 0.000 0.658 64 V HN 0.331 nan 8.190 nan 0.000 0.459 65 E N -0.413 119.775 120.200 -0.021 0.000 2.501 65 E HA -0.232 4.118 4.350 -0.000 0.000 0.203 65 E C 2.197 178.788 176.600 -0.014 0.000 1.072 65 E CA 0.586 56.981 56.400 -0.008 0.000 0.885 65 E CB -0.018 29.680 29.700 -0.003 0.000 0.813 65 E HN 0.363 nan 8.360 nan 0.000 0.556 66 R N 0.527 120.991 120.500 -0.060 0.000 2.055 66 R HA -0.019 4.321 4.340 -0.000 0.000 0.221 66 R C 2.378 178.619 176.300 -0.099 0.000 1.154 66 R CA 0.728 56.751 56.100 -0.127 0.000 0.975 66 R CB -0.093 30.049 30.300 -0.264 0.000 0.869 66 R HN -0.030 nan 8.270 nan 0.000 0.437 67 R N 0.739 121.176 120.500 -0.105 0.000 2.140 67 R HA -0.227 4.113 4.340 -0.000 0.000 0.250 67 R C 2.130 178.493 176.300 0.106 0.000 1.150 67 R CA 2.017 58.118 56.100 0.001 0.000 0.966 67 R CB -0.182 30.117 30.300 -0.002 0.000 0.869 67 R HN 0.263 nan 8.270 nan 0.000 0.445 68 R N -0.182 120.357 120.500 0.066 0.000 2.092 68 R HA -0.079 4.261 4.340 -0.000 0.000 0.226 68 R C 2.217 178.583 176.300 0.110 0.000 1.140 68 R CA 1.523 57.667 56.100 0.073 0.000 0.910 68 R CB -0.555 29.771 30.300 0.044 0.000 0.822 68 R HN 0.275 nan 8.270 nan 0.000 0.433 69 A N 0.030 122.918 122.820 0.113 0.000 2.277 69 A HA -0.119 4.201 4.320 -0.000 0.000 0.208 69 A C 1.155 178.875 177.584 0.227 0.000 1.202 69 A CA 0.846 52.962 52.037 0.131 0.000 0.762 69 A CB -0.442 18.625 19.000 0.111 0.000 0.770 69 A HN 0.293 nan 8.150 nan 0.000 0.487 70 F N -0.859 119.092 119.950 0.002 0.000 2.664 70 F HA 0.306 4.833 4.527 -0.000 0.000 0.303 70 F C 1.438 177.239 175.800 0.002 0.000 1.092 70 F CA 0.303 58.304 58.000 0.002 0.000 1.305 70 F CB 0.385 39.387 39.000 0.002 0.000 1.054 70 F HN 0.139 nan 8.300 nan 0.000 0.565 71 K N -1.284 119.183 120.400 0.111 0.000 2.554 71 K HA 0.203 4.523 4.320 -0.000 0.000 0.211 71 K C 1.588 178.202 176.600 0.024 0.000 1.226 71 K CA -0.082 56.233 56.287 0.047 0.000 1.025 71 K CB 0.741 33.279 32.500 0.063 0.000 1.021 71 K HN 0.016 nan 8.250 nan 0.000 0.600 72 R N 0.647 121.166 120.500 0.031 0.000 2.276 72 R HA -0.008 4.332 4.340 -0.000 0.000 0.203 72 R C 1.596 177.895 176.300 -0.002 0.000 1.017 72 R CA 1.443 57.555 56.100 0.019 0.000 1.010 72 R CB 0.163 30.480 30.300 0.028 0.000 0.900 72 R HN 0.066 nan 8.270 nan 0.000 0.469 73 S N -1.366 114.321 115.700 -0.022 0.000 2.603 73 S HA 0.109 4.579 4.470 -0.000 0.000 0.232 73 S C 1.357 175.922 174.600 -0.058 0.000 1.016 73 S CA -0.515 57.658 58.200 -0.046 0.000 0.976 73 S CB 0.584 63.741 63.200 -0.071 0.000 0.921 73 S HN 0.145 nan 8.310 nan 0.000 0.516 74 Q N 1.058 120.828 119.800 -0.050 0.000 2.425 74 Q HA 0.212 4.552 4.340 -0.000 0.000 0.204 74 Q C 1.264 177.247 176.000 -0.027 0.000 0.933 74 Q CA 0.355 56.130 55.803 -0.047 0.000 0.939 74 Q CB 0.020 28.734 28.738 -0.039 0.000 1.044 74 Q HN 0.589 nan 8.270 nan 0.000 0.513 75 K N 0.448 120.837 120.400 -0.019 0.000 2.217 75 K HA -0.029 4.291 4.320 -0.000 0.000 0.202 75 K C 0.939 177.530 176.600 -0.015 0.000 1.051 75 K CA 0.740 57.020 56.287 -0.012 0.000 0.952 75 K CB 0.321 32.817 32.500 -0.007 0.000 0.736 75 K HN -0.067 nan 8.250 nan 0.000 0.453 119 R N 1.600 121.867 120.500 -0.389 0.000 3.667 119 R HA -0.362 3.978 4.340 -0.000 0.000 0.512 119 R C 1.385 177.606 176.300 -0.131 0.000 0.242 119 R CA 2.675 58.593 56.100 -0.303 0.000 1.587 119 R CB -1.036 29.093 30.300 -0.286 0.000 0.889 119 R HN 0.542 nan 8.270 nan 0.000 0.605 120 E N 0.265 120.414 120.200 -0.085 0.000 2.253 120 E HA -0.264 4.086 4.350 -0.000 0.000 0.202 120 E C 1.810 178.384 176.600 -0.042 0.000 1.014 120 E CA 1.883 58.256 56.400 -0.045 0.000 0.823 120 E CB -0.085 29.596 29.700 -0.032 0.000 0.736 120 E HN 0.341 nan 8.360 nan 0.000 0.478 121 K N 0.133 120.498 120.400 -0.059 0.000 2.148 121 K HA -0.136 4.184 4.320 -0.000 0.000 0.204 121 K C 1.905 178.483 176.600 -0.037 0.000 1.050 121 K CA 0.770 57.030 56.287 -0.046 0.000 0.942 121 K CB 0.019 32.487 32.500 -0.053 0.000 0.724 121 K HN 0.137 nan 8.250 nan 0.000 0.446 122 E N 0.673 120.846 120.200 -0.045 0.000 2.285 122 E HA -0.051 4.299 4.350 -0.000 0.000 0.194 122 E C 1.864 178.459 176.600 -0.009 0.000 0.997 122 E CA 0.152 56.535 56.400 -0.028 0.000 0.845 122 E CB 0.172 29.853 29.700 -0.033 0.000 0.782 122 E HN 0.229 nan 8.360 nan 0.000 0.491 123 L N 0.565 121.784 121.223 -0.007 0.000 2.046 123 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 123 L C 2.464 179.338 176.870 0.006 0.000 1.077 123 L CA 1.325 56.170 54.840 0.008 0.000 0.747 123 L CB -0.362 41.704 42.059 0.010 0.000 0.896 123 L HN 0.171 nan 8.230 nan 0.000 0.432 124 E N 0.082 120.282 120.200 -0.001 0.000 2.028 124 E HA -0.170 4.180 4.350 -0.000 0.000 0.190 124 E C 2.279 178.879 176.600 -0.000 0.000 0.984 124 E CA 1.393 57.793 56.400 0.000 0.000 0.800 124 E CB 0.069 29.767 29.700 -0.003 0.000 0.758 124 E HN 0.475 nan 8.360 nan 0.000 0.448 125 S N 0.329 116.026 115.700 -0.004 0.000 2.462 125 S HA -0.154 4.316 4.470 -0.000 0.000 0.243 125 S C 1.856 176.456 174.600 -0.001 0.000 1.003 125 S CA 0.838 59.035 58.200 -0.004 0.000 0.970 125 S CB -0.251 62.944 63.200 -0.009 0.000 0.762 125 S HN 0.221 nan 8.310 nan 0.000 0.510 126 I N 1.028 121.599 120.570 0.002 0.000 2.729 126 I HA -0.006 4.164 4.170 -0.000 0.000 0.256 126 I C 1.847 177.967 176.117 0.004 0.000 1.115 126 I CA 0.658 61.961 61.300 0.005 0.000 1.446 126 I CB -0.177 37.830 38.000 0.012 0.000 1.176 126 I HN 0.120 nan 8.210 nan 0.000 0.446 127 D N 0.734 121.139 120.400 0.008 0.000 2.203 127 D HA -0.185 4.455 4.640 -0.000 0.000 0.199 127 D C 2.179 178.482 176.300 0.005 0.000 0.997 127 D CA 1.149 55.154 54.000 0.008 0.000 0.863 127 D CB -0.185 40.621 40.800 0.010 0.000 0.928 127 D HN 0.114 nan 8.370 nan 0.000 0.458 128 V N 0.432 120.348 119.914 0.004 0.000 2.255 128 V HA -0.188 3.932 4.120 -0.000 0.000 0.243 128 V C 2.397 178.491 176.094 -0.000 0.000 1.038 128 V CA 0.997 63.300 62.300 0.004 0.000 1.008 128 V CB -0.477 31.349 31.823 0.004 0.000 0.645 128 V HN 0.171 nan 8.190 nan 0.000 0.449 129 L N -0.366 120.854 121.223 -0.005 0.000 2.151 129 L HA -0.222 4.118 4.340 -0.000 0.000 0.215 129 L C 2.045 178.899 176.870 -0.026 0.000 1.084 129 L CA 1.931 56.762 54.840 -0.016 0.000 0.764 129 L CB -0.624 41.425 42.059 -0.017 0.000 0.891 129 L HN 0.223 nan 8.230 nan 0.000 0.435 130 L N -1.064 120.149 121.223 -0.017 0.000 2.013 130 L HA -0.137 4.203 4.340 -0.000 0.000 0.204 130 L C 2.072 178.935 176.870 -0.011 0.000 1.081 130 L CA 1.139 55.968 54.840 -0.019 0.000 0.751 130 L CB -0.717 41.338 42.059 -0.008 0.000 0.901 130 L HN 0.177 nan 8.230 nan 0.000 0.440 131 E N 0.011 120.212 120.200 0.002 0.000 2.517 131 E HA -0.216 4.134 4.350 -0.000 0.000 0.207 131 E C 1.554 178.166 176.600 0.021 0.000 1.144 131 E CA 0.445 56.852 56.400 0.012 0.000 0.920 131 E CB 0.042 29.750 29.700 0.013 0.000 0.867 131 E HN 0.559 nan 8.360 nan 0.000 0.580 132 Q N -1.267 118.540 119.800 0.012 0.000 2.631 132 Q HA 0.013 4.353 4.340 -0.000 0.000 0.220 132 Q C 1.852 177.857 176.000 0.010 0.000 0.819 132 Q CA 1.208 57.029 55.803 0.030 0.000 0.914 132 Q CB 0.476 29.226 28.738 0.020 0.000 1.248 132 Q HN 0.296 nan 8.270 nan 0.000 0.629 133 T N -1.174 113.329 114.554 -0.085 0.000 3.134 133 T HA 0.254 4.604 4.350 -0.000 0.000 0.260 133 T C 0.515 175.104 174.700 -0.183 0.000 1.027 133 T CA -0.183 61.768 62.100 -0.249 0.000 0.913 133 T CB 0.368 69.030 68.868 -0.343 0.000 1.046 133 T HN -0.121 nan 8.240 nan 0.000 0.553 134 T N 0.587 115.095 114.554 -0.077 0.000 2.948 134 T HA 0.575 4.925 4.350 -0.000 0.000 0.285 134 T C 1.507 176.201 174.700 -0.010 0.000 1.019 134 T CA -0.256 61.816 62.100 -0.046 0.000 1.013 134 T CB 1.416 70.266 68.868 -0.029 0.000 1.117 134 T HN 0.191 nan 8.240 nan 0.000 0.533 135 G N -0.274 108.524 108.800 -0.004 0.000 2.625 135 G HA2 0.235 4.195 3.960 -0.000 0.000 0.214 135 G HA3 0.235 4.195 3.960 -0.000 0.000 0.214 135 G C 1.337 176.246 174.900 0.015 0.000 1.132 135 G CA 0.559 45.666 45.100 0.013 0.000 0.782 135 G HN 1.307 nan 8.290 nan 0.000 0.538 136 G N 0.750 109.556 108.800 0.010 0.000 2.205 136 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.269 136 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.269 136 G C 0.814 175.720 174.900 0.010 0.000 0.977 136 G CA 0.985 46.093 45.100 0.012 0.000 0.652 136 G HN 0.935 nan 8.290 nan 0.000 0.539 137 N N -1.129 117.576 118.700 0.009 0.000 2.240 137 N HA 0.100 4.840 4.740 -0.000 0.000 0.240 137 N C 0.273 175.785 175.510 0.004 0.000 1.277 137 N CA -0.404 52.650 53.050 0.007 0.000 0.873 137 N CB 0.263 38.755 38.487 0.008 0.000 1.222 137 N HN 0.136 nan 8.380 nan 0.000 0.507 138 N N 2.378 121.079 118.700 0.002 0.000 2.575 138 N HA 0.021 4.761 4.740 -0.000 0.000 0.275 138 N C 0.881 176.390 175.510 -0.002 0.000 1.202 138 N CA -0.003 53.045 53.050 -0.002 0.000 0.945 138 N CB 0.468 38.952 38.487 -0.005 0.000 1.247 138 N HN 0.325 nan 8.380 nan 0.000 0.510 139 K N -0.856 119.544 120.400 -0.000 0.000 2.304 139 K HA -0.169 4.151 4.320 -0.000 0.000 0.204 139 K C 0.968 177.565 176.600 -0.004 0.000 1.044 139 K CA 1.467 57.754 56.287 0.001 0.000 0.932 139 K CB 0.088 32.589 32.500 0.001 0.000 0.735 139 K HN 0.055 nan 8.250 nan 0.000 0.468 140 D N 0.531 120.925 120.400 -0.010 0.000 2.077 140 D HA -0.104 4.536 4.640 -0.000 0.000 0.196 140 D C 1.802 178.092 176.300 -0.016 0.000 0.986 140 D CA 1.090 55.079 54.000 -0.019 0.000 0.829 140 D CB -0.363 40.424 40.800 -0.023 0.000 0.983 140 D HN 0.154 nan 8.370 nan 0.000 0.453 141 L N 1.680 122.897 121.223 -0.011 0.000 2.012 141 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 141 L C 2.049 178.923 176.870 0.005 0.000 1.073 141 L CA 1.771 56.607 54.840 -0.006 0.000 0.748 141 L CB -0.529 41.526 42.059 -0.008 0.000 0.891 141 L HN -0.082 nan 8.230 nan 0.000 0.431 142 K N -0.561 119.843 120.400 0.007 0.000 2.000 142 K HA -0.225 4.095 4.320 -0.000 0.000 0.218 142 K C 1.857 178.474 176.600 0.029 0.000 1.053 142 K CA 1.871 58.168 56.287 0.017 0.000 0.946 142 K CB -0.416 32.094 32.500 0.016 0.000 0.723 142 K HN 0.396 nan 8.250 nan 0.000 0.446 143 N N 0.154 118.867 118.700 0.021 0.000 2.430 143 N HA -0.108 4.632 4.740 -0.000 0.000 0.186 143 N C 1.488 177.018 175.510 0.033 0.000 1.032 143 N CA 1.244 54.311 53.050 0.028 0.000 0.893 143 N CB -0.135 38.353 38.487 0.003 0.000 0.957 143 N HN 0.252 nan 8.380 nan 0.000 0.442 144 T N 0.633 115.197 114.554 0.016 0.000 2.978 144 T HA 0.102 4.452 4.350 -0.000 0.000 0.262 144 T C 1.882 176.636 174.700 0.090 0.000 1.063 144 T CA 0.388 62.499 62.100 0.018 0.000 1.140 144 T CB 0.161 69.021 68.868 -0.014 0.000 0.886 144 T HN 0.063 nan 8.240 nan 0.000 0.470 145 M N 1.423 121.066 119.600 0.072 0.000 2.200 145 M HA 0.082 4.562 4.480 -0.000 0.000 0.265 145 M C 2.166 178.532 176.300 0.111 0.000 1.066 145 M CA 1.141 56.490 55.300 0.082 0.000 1.127 145 M CB -1.137 31.493 32.600 0.050 0.000 1.379 145 M HN 0.309 nan 8.290 nan 0.000 0.420 146 Q N -0.854 119.016 119.800 0.116 0.000 1.917 146 Q HA -0.227 4.113 4.340 -0.000 0.000 0.205 146 Q C 2.112 178.235 176.000 0.204 0.000 0.988 146 Q CA 2.078 57.963 55.803 0.137 0.000 0.851 146 Q CB -0.768 28.048 28.738 0.129 0.000 0.916 146 Q HN 0.497 nan 8.270 nan 0.000 0.424 147 Y N 1.503 121.843 120.300 0.067 0.000 2.002 147 Y HA -0.341 4.209 4.550 0.000 0.000 0.268 147 Y C 2.120 178.071 175.900 0.085 0.000 1.177 147 Y CA 1.838 59.952 58.100 0.023 0.000 1.111 147 Y CB -0.504 37.864 38.460 -0.153 0.000 0.952 147 Y HN 0.116 nan 8.280 nan 0.000 0.491 148 L N -0.734 120.715 121.223 0.376 0.000 2.197 148 L HA -0.281 4.059 4.340 -0.000 0.000 0.215 148 L C 2.271 179.229 176.870 0.146 0.000 1.095 148 L CA 2.235 57.224 54.840 0.248 0.000 0.764 148 L CB -0.485 41.693 42.059 0.198 0.000 0.897 148 L HN 0.431 nan 8.230 nan 0.000 0.436 149 T N -1.787 112.851 114.554 0.141 0.000 3.022 149 T HA 0.015 4.365 4.350 -0.000 0.000 0.250 149 T C 1.526 176.307 174.700 0.135 0.000 1.060 149 T CA 0.105 62.277 62.100 0.119 0.000 1.013 149 T CB 0.095 69.015 68.868 0.086 0.000 0.982 149 T HN 0.289 nan 8.240 nan 0.000 0.508 150 N N 0.211 119.012 118.700 0.169 0.000 2.349 150 N HA 0.110 4.850 4.740 -0.000 0.000 0.180 150 N C 0.819 176.360 175.510 0.051 0.000 1.024 150 N CA 0.849 53.987 53.050 0.146 0.000 0.869 150 N CB -0.049 38.550 38.487 0.187 0.000 1.022 150 N HN 0.337 nan 8.380 nan 0.000 0.433 151 F N 1.803 121.630 119.950 -0.206 0.000 2.797 151 F HA 0.168 4.695 4.527 0.000 0.000 0.302 151 F C 1.251 176.945 175.800 -0.177 0.000 1.130 151 F CA -0.428 57.410 58.000 -0.271 0.000 1.387 151 F CB -0.597 38.084 39.000 -0.531 0.000 1.107 151 F HN -0.195 nan 8.300 nan 0.000 0.577 152 S N 0.388 116.142 115.700 0.090 0.000 2.569 152 S HA 0.141 4.611 4.470 -0.000 0.000 0.274 152 S C 1.026 175.623 174.600 -0.004 0.000 1.353 152 S CA -0.462 57.795 58.200 0.095 0.000 1.023 152 S CB 1.009 64.294 63.200 0.142 0.000 0.876 152 S HN 0.404 nan 8.310 nan 0.000 0.540 153 R N -0.320 120.159 120.500 -0.034 0.000 2.535 153 R HA 0.356 4.696 4.340 -0.000 0.000 0.323 153 R C -1.323 174.355 176.300 -1.037 0.000 0.979 153 R CA 0.042 55.844 56.100 -0.497 0.000 1.120 153 R CB 0.345 30.283 30.300 -0.603 0.000 1.306 153 R HN 0.630 nan 8.270 nan 0.000 0.540 154 F N -1.533 118.458 119.950 0.069 0.000 2.628 154 F HA 0.372 4.899 4.527 -0.000 0.000 0.309 154 F C 0.727 176.566 175.800 0.065 0.000 1.108 154 F CA -0.953 57.084 58.000 0.062 0.000 0.971 154 F CB 1.491 40.511 39.000 0.034 0.000 1.279 154 F HN -0.327 nan 8.300 nan 0.000 0.441 155 R N -0.074 120.549 120.500 0.204 0.000 2.316 155 R HA 0.201 4.541 4.340 -0.000 0.000 0.201 155 R C -0.680 175.680 176.300 0.101 0.000 0.888 155 R CA 0.236 56.408 56.100 0.119 0.000 1.041 155 R CB 0.425 30.760 30.300 0.058 0.000 1.115 155 R HN 0.598 nan 8.270 nan 0.000 0.559 156 D N 1.084 121.556 120.400 0.121 0.000 2.280 156 D HA -0.001 4.639 4.640 -0.000 0.000 0.236 156 D C -0.028 176.310 176.300 0.064 0.000 1.082 156 D CA -0.062 53.985 54.000 0.079 0.000 0.834 156 D CB 2.204 43.046 40.800 0.070 0.000 1.100 156 D HN 0.045 nan 8.370 nan 0.000 0.486 157 Q N 2.063 121.887 119.800 0.039 0.000 2.576 157 Q HA -0.167 4.173 4.340 -0.000 0.000 0.218 157 Q C 0.926 176.929 176.000 0.005 0.000 0.983 157 Q CA 1.510 57.324 55.803 0.017 0.000 0.920 157 Q CB 0.174 28.920 28.738 0.013 0.000 0.973 157 Q HN 0.513 nan 8.270 nan 0.000 0.528 158 E N -1.881 118.329 120.200 0.017 0.000 2.162 158 E HA -0.044 4.306 4.350 -0.000 0.000 0.193 158 E C 1.748 178.353 176.600 0.009 0.000 0.953 158 E CA 1.134 57.541 56.400 0.011 0.000 0.849 158 E CB 0.289 30.000 29.700 0.019 0.000 0.810 158 E HN 0.578 nan 8.360 nan 0.000 0.470 159 T N -0.378 114.200 114.554 0.040 0.000 2.701 159 T HA -0.107 4.243 4.350 -0.000 0.000 0.263 159 T C 2.115 176.774 174.700 -0.069 0.000 1.040 159 T CA 0.996 63.135 62.100 0.065 0.000 1.147 159 T CB -0.673 68.325 68.868 0.216 0.000 0.865 159 T HN -0.068 nan 8.240 nan 0.000 0.426 160 V N 2.117 121.958 119.914 -0.122 0.000 2.568 160 V HA -0.037 4.083 4.120 -0.000 0.000 0.253 160 V C 2.984 178.955 176.094 -0.206 0.000 1.072 160 V CA 1.638 63.752 62.300 -0.311 0.000 1.084 160 V CB -1.565 30.150 31.823 -0.180 0.000 0.676 160 V HN 0.706 nan 8.190 nan 0.000 0.469 161 G N -0.234 108.502 108.800 -0.106 0.000 2.402 161 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.216 161 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.216 161 G C 1.756 176.609 174.900 -0.077 0.000 1.162 161 G CA 0.958 46.014 45.100 -0.074 0.000 0.777 161 G HN 0.600 nan 8.290 nan 0.000 0.539 162 A N 0.155 122.931 122.820 -0.073 0.000 1.898 162 A HA 0.122 4.442 4.320 -0.000 0.000 0.216 162 A C 2.583 180.115 177.584 -0.087 0.000 1.181 162 A CA 1.614 53.616 52.037 -0.057 0.000 0.620 162 A CB -0.711 18.272 19.000 -0.028 0.000 0.819 162 A HN 0.234 nan 8.150 nan 0.000 0.442 163 V N 0.508 120.326 119.914 -0.160 0.000 2.250 163 V HA -0.357 3.763 4.120 -0.000 0.000 0.253 163 V C 2.444 178.453 176.094 -0.143 0.000 1.065 163 V CA 2.441 64.616 62.300 -0.210 0.000 1.039 163 V CB -0.645 30.895 31.823 -0.471 0.000 0.647 163 V HN 0.598 nan 8.190 nan 0.000 0.446 164 I N -0.777 119.710 120.570 -0.138 0.000 2.202 164 I HA -0.268 3.902 4.170 -0.000 0.000 0.242 164 I C 2.610 178.691 176.117 -0.059 0.000 1.091 164 I CA 1.536 62.782 61.300 -0.090 0.000 1.368 164 I CB -0.524 37.428 38.000 -0.080 0.000 1.058 164 I HN 0.382 nan 8.210 nan 0.000 0.410 165 Q N 0.161 119.929 119.800 -0.052 0.000 2.368 165 Q HA -0.215 4.125 4.340 -0.000 0.000 0.210 165 Q C 2.030 178.012 176.000 -0.031 0.000 0.982 165 Q CA 1.161 56.944 55.803 -0.034 0.000 0.884 165 Q CB -0.048 28.673 28.738 -0.028 0.000 0.933 165 Q HN 0.415 nan 8.270 nan 0.000 0.460 166 L N 0.042 121.243 121.223 -0.038 0.000 2.056 166 L HA -0.064 4.276 4.340 -0.000 0.000 0.202 166 L C 1.908 178.761 176.870 -0.029 0.000 1.086 166 L CA 1.429 56.251 54.840 -0.030 0.000 0.758 166 L CB -0.677 41.364 42.059 -0.030 0.000 0.912 166 L HN 0.113 nan 8.230 nan 0.000 0.446 167 L N -0.165 121.035 121.223 -0.037 0.000 2.127 167 L HA -0.221 4.119 4.340 -0.000 0.000 0.211 167 L C 2.077 178.928 176.870 -0.031 0.000 1.089 167 L CA 1.238 56.057 54.840 -0.035 0.000 0.757 167 L CB -0.773 41.261 42.059 -0.042 0.000 0.899 167 L HN 0.285 nan 8.230 nan 0.000 0.434 168 K N 0.292 120.675 120.400 -0.029 0.000 2.665 168 K HA -0.048 4.272 4.320 -0.000 0.000 0.196 168 K C 1.594 178.184 176.600 -0.018 0.000 1.021 168 K CA 0.787 57.062 56.287 -0.020 0.000 1.066 168 K CB -0.055 32.435 32.500 -0.017 0.000 0.849 168 K HN 0.402 nan 8.250 nan 0.000 0.500 169 S N -2.139 113.549 115.700 -0.021 0.000 2.523 169 S HA 0.006 4.476 4.470 -0.000 0.000 0.217 169 S C 1.543 176.129 174.600 -0.023 0.000 0.996 169 S CA -0.163 58.027 58.200 -0.018 0.000 0.921 169 S CB 0.392 63.583 63.200 -0.016 0.000 0.829 169 S HN 0.080 nan 8.310 nan 0.000 0.495 170 T N 1.257 115.793 114.554 -0.030 0.000 2.812 170 T HA 0.313 4.663 4.350 -0.000 0.000 0.264 170 T C 1.825 176.492 174.700 -0.055 0.000 1.042 170 T CA 1.137 63.212 62.100 -0.041 0.000 1.140 170 T CB -0.919 67.919 68.868 -0.049 0.000 0.870 170 T HN 1.028 nan 8.240 nan 0.000 0.445 171 G N 0.985 109.752 108.800 -0.055 0.000 2.175 171 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.244 171 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.244 171 G C 0.131 174.936 174.900 -0.158 0.000 0.982 171 G CA -0.093 44.967 45.100 -0.067 0.000 0.641 171 G HN 0.507 nan 8.290 nan 0.000 0.527 172 L N 1.379 122.508 121.223 -0.156 0.000 2.473 172 L HA 0.300 4.640 4.340 -0.000 0.000 0.268 172 L C 1.023 177.777 176.870 -0.193 0.000 1.215 172 L CA -0.663 54.036 54.840 -0.235 0.000 0.823 172 L CB 0.272 42.263 42.059 -0.113 0.000 1.099 172 L HN 0.187 nan 8.230 nan 0.000 0.483 173 H N 1.813 120.908 119.070 0.041 0.000 2.582 173 H HA 0.121 4.677 4.556 0.000 0.000 0.345 173 H C -1.600 173.771 175.328 0.072 0.000 1.104 173 H CA -2.257 53.827 56.048 0.060 0.000 1.390 173 H CB 0.791 30.599 29.762 0.077 0.000 1.461 173 H HN 0.321 nan 8.280 nan 0.000 0.551 174 P HA -0.249 nan 4.420 nan 0.000 0.220 174 P C 1.476 178.871 177.300 0.158 0.000 1.155 174 P CA 1.450 64.635 63.100 0.143 0.000 0.880 174 P CB -0.032 31.751 31.700 0.137 0.000 0.790 175 F N 0.081 120.064 119.950 0.055 0.000 2.293 175 F HA -0.116 4.411 4.527 0.000 0.000 0.300 175 F C 1.858 177.676 175.800 0.030 0.000 1.086 175 F CA 1.356 59.372 58.000 0.027 0.000 1.375 175 F CB -0.382 38.631 39.000 0.022 0.000 1.045 175 F HN -0.039 nan 8.300 nan 0.000 0.516 176 E N -0.497 119.710 120.200 0.012 0.000 2.033 176 E HA -0.062 4.288 4.350 -0.000 0.000 0.189 176 E C 1.515 178.053 176.600 -0.104 0.000 0.979 176 E CA 1.099 57.451 56.400 -0.080 0.000 0.802 176 E CB -0.271 29.437 29.700 0.012 0.000 0.763 176 E HN 0.079 nan 8.360 nan 0.000 0.449 177 V N 0.806 120.694 119.914 -0.042 0.000 3.306 177 V HA -0.028 4.092 4.120 -0.000 0.000 0.309 177 V C 0.683 176.738 176.094 -0.064 0.000 1.173 177 V CA 1.095 63.369 62.300 -0.044 0.000 1.324 177 V CB -1.337 30.477 31.823 -0.016 0.000 1.036 177 V HN 0.332 nan 8.190 nan 0.000 0.420 178 A N -1.365 121.382 122.820 -0.122 0.000 1.621 178 A HA 0.127 4.447 4.320 -0.000 0.000 0.212 178 A C 1.820 179.296 177.584 -0.180 0.000 1.760 178 A CA -0.044 51.912 52.037 -0.135 0.000 1.251 178 A CB -0.022 18.887 19.000 -0.151 0.000 1.168 178 A HN 0.287 nan 8.150 nan 0.000 0.463 179 Q N 0.519 120.125 119.800 -0.324 0.000 2.181 179 Q HA -0.086 4.254 4.340 -0.000 0.000 0.205 179 Q C 2.005 177.925 176.000 -0.134 0.000 0.980 179 Q CA 1.333 56.965 55.803 -0.284 0.000 0.862 179 Q CB -0.338 28.152 28.738 -0.413 0.000 0.905 179 Q HN 0.712 nan 8.270 nan 0.000 0.429 180 L N -0.733 120.424 121.223 -0.110 0.000 2.056 180 L HA -0.120 4.220 4.340 -0.000 0.000 0.207 180 L C 2.288 179.149 176.870 -0.015 0.000 1.078 180 L CA 1.287 56.096 54.840 -0.053 0.000 0.749 180 L CB -0.767 41.264 42.059 -0.047 0.000 0.901 180 L HN 0.273 nan 8.230 nan 0.000 0.433 181 G N -0.901 107.888 108.800 -0.019 0.000 2.443 181 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.219 181 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.219 181 G C 1.401 176.368 174.900 0.112 0.000 1.131 181 G CA 0.912 46.029 45.100 0.029 0.000 0.775 181 G HN 0.505 nan 8.290 nan 0.000 0.547 182 S N -0.776 114.959 115.700 0.059 0.000 2.568 182 S HA 0.518 4.988 4.470 -0.000 0.000 0.232 182 S C 0.171 174.801 174.600 0.050 0.000 0.975 182 S CA -0.482 57.768 58.200 0.083 0.000 0.949 182 S CB 0.209 63.451 63.200 0.071 0.000 0.829 182 S HN 0.098 nan 8.310 nan 0.000 0.479 183 L N 2.230 123.470 121.223 0.027 0.000 2.376 183 L HA 0.686 5.026 4.340 -0.000 0.000 0.275 183 L C 0.224 177.097 176.870 0.006 0.000 0.987 183 L CA -0.950 53.897 54.840 0.012 0.000 0.828 183 L CB 1.740 43.795 42.059 -0.006 0.000 1.249 183 L HN 0.238 nan 8.230 nan 0.000 0.409 184 A N 2.391 125.207 122.820 -0.007 0.000 2.520 184 A HA 0.353 4.673 4.320 -0.000 0.000 0.235 184 A C -0.315 177.261 177.584 -0.013 0.000 1.065 184 A CA 0.204 52.228 52.037 -0.022 0.000 0.764 184 A CB 0.088 19.063 19.000 -0.042 0.000 1.002 184 A HN 0.794 nan 8.150 nan 0.000 0.502 185 C N 1.778 121.070 119.300 -0.014 0.000 2.947 185 C HA 0.358 4.818 4.460 -0.000 0.000 0.401 185 C C 0.399 175.383 174.990 -0.011 0.000 1.019 185 C CA -0.766 58.246 59.018 -0.010 0.000 1.230 185 C CB 1.247 28.983 27.740 -0.006 0.000 1.644 185 C HN 0.996 nan 8.230 nan 0.000 0.523 186 D N 0.737 121.130 120.400 -0.012 0.000 2.431 186 D HA 0.087 4.727 4.640 -0.000 0.000 0.235 186 D C 0.715 177.010 176.300 -0.008 0.000 0.980 186 D CA 0.969 54.962 54.000 -0.012 0.000 0.912 186 D CB 0.494 41.286 40.800 -0.015 0.000 1.056 186 D HN 0.592 nan 8.370 nan 0.000 0.494 187 T N -0.144 114.406 114.554 -0.007 0.000 2.949 187 T HA 0.543 4.893 4.350 -0.000 0.000 0.287 187 T C 1.084 175.781 174.700 -0.004 0.000 1.034 187 T CA -0.477 61.620 62.100 -0.005 0.000 1.018 187 T CB 2.213 71.079 68.868 -0.004 0.000 1.135 187 T HN -0.069 nan 8.240 nan 0.000 0.532 188 A N 0.227 123.045 122.820 -0.003 0.000 2.015 188 A HA -0.053 4.267 4.320 -0.000 0.000 0.219 188 A C 1.927 179.511 177.584 -0.001 0.000 1.163 188 A CA 1.243 53.279 52.037 -0.002 0.000 0.646 188 A CB -0.545 18.453 19.000 -0.002 0.000 0.806 188 A HN 0.843 nan 8.150 nan 0.000 0.448 189 D N -0.375 120.025 120.400 -0.000 0.000 2.103 189 D HA -0.150 4.490 4.640 -0.000 0.000 0.199 189 D C 1.885 178.186 176.300 0.002 0.000 0.978 189 D CA 1.361 55.362 54.000 0.002 0.000 0.829 189 D CB -0.180 40.621 40.800 0.002 0.000 0.981 189 D HN 0.631 nan 8.370 nan 0.000 0.464 190 E N -0.127 120.074 120.200 0.000 0.000 2.209 190 E HA -0.178 4.172 4.350 -0.000 0.000 0.196 190 E C 1.631 178.231 176.600 0.000 0.000 0.993 190 E CA 1.082 57.482 56.400 0.000 0.000 0.819 190 E CB 0.085 29.783 29.700 -0.003 0.000 0.745 190 E HN 0.239 nan 8.360 nan 0.000 0.477 191 A N 1.388 124.208 122.820 -0.001 0.000 1.903 191 A HA -0.044 4.276 4.320 -0.000 0.000 0.217 191 A C 1.694 179.279 177.584 0.001 0.000 1.387 191 A CA 0.875 52.910 52.037 -0.003 0.000 0.604 191 A CB -0.326 18.671 19.000 -0.006 0.000 1.043 191 A HN 0.077 nan 8.150 nan 0.000 0.481 192 K N 0.130 120.532 120.400 0.002 0.000 2.588 192 K HA -0.118 4.202 4.320 -0.000 0.000 0.196 192 K C 1.078 177.686 176.600 0.013 0.000 1.044 192 K CA 1.409 57.701 56.287 0.008 0.000 0.934 192 K CB -0.463 32.041 32.500 0.007 0.000 0.773 192 K HN 0.486 nan 8.250 nan 0.000 0.489 193 T N 0.430 114.991 114.554 0.012 0.000 3.056 193 T HA 0.172 4.522 4.350 -0.000 0.000 0.243 193 T C 1.401 176.113 174.700 0.020 0.000 0.995 193 T CA -0.113 61.996 62.100 0.016 0.000 1.091 193 T CB 0.326 69.201 68.868 0.012 0.000 0.990 193 T HN 0.078 nan 8.240 nan 0.000 0.464 194 L N 1.214 122.447 121.223 0.015 0.000 2.627 194 L HA 0.419 4.759 4.340 -0.000 0.000 0.233 194 L C 0.100 176.981 176.870 0.019 0.000 1.144 194 L CA 0.691 55.542 54.840 0.018 0.000 0.892 194 L CB -0.000 42.065 42.059 0.011 0.000 1.039 194 L HN 0.231 nan 8.230 nan 0.000 0.442 195 I N -0.230 120.353 120.570 0.022 0.000 2.857 195 I HA 0.105 4.275 4.170 -0.000 0.000 0.314 195 I C -1.614 174.528 176.117 0.043 0.000 1.527 195 I CA -0.670 60.647 61.300 0.028 0.000 0.786 195 I CB 1.134 39.131 38.000 -0.005 0.000 2.127 195 I HN -0.149 nan 8.210 nan 0.000 0.596 196 P HA -0.227 nan 4.420 nan 0.000 0.218 196 P C 1.423 178.757 177.300 0.057 0.000 1.146 196 P CA 1.545 64.673 63.100 0.048 0.000 0.820 196 P CB 0.002 31.730 31.700 0.047 0.000 0.778 197 S N -1.657 114.092 115.700 0.081 0.000 2.584 197 S HA -0.036 4.434 4.470 -0.000 0.000 0.240 197 S C 1.812 176.458 174.600 0.076 0.000 0.975 197 S CA 0.492 58.751 58.200 0.097 0.000 0.949 197 S CB -1.252 62.038 63.200 0.151 0.000 0.761 197 S HN 0.151 nan 8.310 nan 0.000 0.536 198 L N 0.331 121.584 121.223 0.049 0.000 2.262 198 L HA 0.083 4.423 4.340 -0.000 0.000 0.197 198 L C 2.182 179.064 176.870 0.020 0.000 1.073 198 L CA 0.361 55.216 54.840 0.025 0.000 0.800 198 L CB -0.882 41.184 42.059 0.012 0.000 0.987 198 L HN 0.162 nan 8.230 nan 0.000 0.470 199 N N 0.756 119.469 118.700 0.021 0.000 1.536 199 N HA -0.344 4.396 4.740 -0.000 0.000 0.117 199 N C 1.125 176.643 175.510 0.013 0.000 0.405 199 N CA 2.536 55.596 53.050 0.018 0.000 0.798 199 N CB -0.661 37.840 38.487 0.022 0.000 0.652 199 N HN 0.431 nan 8.380 nan 0.000 1.408 200 N N -0.383 118.326 118.700 0.015 0.000 2.181 200 N HA 0.089 4.829 4.740 -0.000 0.000 0.207 200 N C 0.392 175.905 175.510 0.005 0.000 1.182 200 N CA -0.029 53.027 53.050 0.011 0.000 0.893 200 N CB 0.499 38.995 38.487 0.015 0.000 1.032 200 N HN 0.343 nan 8.380 nan 0.000 0.513 201 K N 0.767 121.167 120.400 0.001 0.000 2.551 201 K HA 0.226 4.546 4.320 -0.000 0.000 0.192 201 K C 0.056 176.642 176.600 -0.023 0.000 1.027 201 K CA 0.451 56.729 56.287 -0.015 0.000 1.059 201 K CB 0.911 33.391 32.500 -0.033 0.000 0.831 201 K HN 0.140 nan 8.250 nan 0.000 0.508 202 I N 0.540 121.101 120.570 -0.014 0.000 2.739 202 I HA -0.074 4.096 4.170 -0.000 0.000 0.288 202 I C -0.681 175.431 176.117 -0.009 0.000 1.582 202 I CA -0.492 60.799 61.300 -0.015 0.000 1.035 202 I CB 2.186 40.173 38.000 -0.020 0.000 1.432 202 I HN 0.025 nan 8.210 nan 0.000 0.444 203 S N 4.110 119.805 115.700 -0.008 0.000 2.572 203 S HA 0.117 4.588 4.470 -0.000 0.000 0.279 203 S C 0.734 175.331 174.600 -0.005 0.000 1.341 203 S CA -0.305 57.892 58.200 -0.005 0.000 1.043 203 S CB 1.113 64.310 63.200 -0.005 0.000 0.887 203 S HN 0.636 nan 8.310 nan 0.000 0.516 204 D N 1.677 122.075 120.400 -0.003 0.000 2.123 204 D HA -0.150 4.490 4.640 -0.000 0.000 0.196 204 D C 1.156 177.454 176.300 -0.004 0.000 0.992 204 D CA 1.542 55.541 54.000 -0.003 0.000 0.833 204 D CB -0.162 40.637 40.800 -0.002 0.000 0.954 204 D HN 0.653 nan 8.370 nan 0.000 0.455 205 D N 1.164 121.562 120.400 -0.003 0.000 2.088 205 D HA -0.146 4.494 4.640 -0.000 0.000 0.191 205 D C 2.021 178.318 176.300 -0.004 0.000 0.992 205 D CA 0.909 54.906 54.000 -0.004 0.000 0.831 205 D CB -0.249 40.550 40.800 -0.003 0.000 0.973 205 D HN 0.347 nan 8.370 nan 0.000 0.447 206 E N 0.322 120.519 120.200 -0.006 0.000 2.021 206 E HA -0.198 4.152 4.350 -0.000 0.000 0.200 206 E C 2.211 178.806 176.600 -0.007 0.000 1.015 206 E CA 0.539 56.934 56.400 -0.007 0.000 0.824 206 E CB -0.351 29.344 29.700 -0.009 0.000 0.762 206 E HN 0.086 nan 8.360 nan 0.000 0.454 207 L N 1.496 122.713 121.223 -0.009 0.000 2.357 207 L HA -0.214 4.126 4.340 -0.000 0.000 0.220 207 L C 1.848 178.714 176.870 -0.006 0.000 1.123 207 L CA 1.757 56.592 54.840 -0.009 0.000 0.782 207 L CB -0.224 41.829 42.059 -0.009 0.000 0.910 207 L HN 0.081 nan 8.230 nan 0.000 0.442 208 E N -1.270 118.927 120.200 -0.005 0.000 2.216 208 E HA -0.046 4.304 4.350 -0.000 0.000 0.192 208 E C 2.230 178.828 176.600 -0.002 0.000 0.973 208 E CA 0.218 56.616 56.400 -0.004 0.000 0.851 208 E CB 0.073 29.771 29.700 -0.004 0.000 0.804 208 E HN 0.450 nan 8.360 nan 0.000 0.477 209 R N 0.225 120.724 120.500 -0.003 0.000 2.066 209 R HA -0.041 4.299 4.340 -0.000 0.000 0.232 209 R C 2.332 178.633 176.300 0.001 0.000 1.131 209 R CA 1.286 57.385 56.100 -0.001 0.000 0.955 209 R CB -0.281 30.018 30.300 -0.002 0.000 0.851 209 R HN 0.253 nan 8.270 nan 0.000 0.432 210 I N 1.125 121.694 120.570 -0.001 0.000 2.208 210 I HA -0.315 3.855 4.170 -0.000 0.000 0.245 210 I C 2.232 178.353 176.117 0.007 0.000 1.097 210 I CA 1.411 62.711 61.300 0.000 0.000 1.363 210 I CB -0.297 37.699 38.000 -0.006 0.000 1.051 210 I HN 0.176 nan 8.210 nan 0.000 0.413 211 L N 0.320 121.545 121.223 0.004 0.000 2.141 211 L HA -0.198 4.142 4.340 -0.000 0.000 0.209 211 L C 2.547 179.422 176.870 0.009 0.000 1.094 211 L CA 1.326 56.170 54.840 0.007 0.000 0.763 211 L CB -0.432 41.627 42.059 0.001 0.000 0.908 211 L HN 0.185 nan 8.230 nan 0.000 0.437 212 K N -0.015 120.388 120.400 0.006 0.000 2.001 212 K HA -0.155 4.165 4.320 -0.000 0.000 0.208 212 K C 1.869 178.476 176.600 0.012 0.000 1.048 212 K CA 1.237 57.527 56.287 0.005 0.000 0.932 212 K CB -0.103 32.399 32.500 0.002 0.000 0.715 212 K HN 0.271 nan 8.250 nan 0.000 0.437 213 E N 0.854 121.063 120.200 0.015 0.000 2.472 213 E HA -0.121 4.229 4.350 -0.000 0.000 0.200 213 E C 1.843 178.470 176.600 0.044 0.000 1.046 213 E CA 0.410 56.824 56.400 0.024 0.000 0.871 213 E CB 0.065 29.775 29.700 0.017 0.000 0.806 213 E HN 0.293 nan 8.360 nan 0.000 0.533 214 L N 0.320 121.571 121.223 0.047 0.000 2.034 214 L HA -0.120 4.220 4.340 -0.000 0.000 0.203 214 L C 2.593 179.508 176.870 0.076 0.000 1.074 214 L CA 1.273 56.166 54.840 0.087 0.000 0.748 214 L CB -0.554 41.551 42.059 0.077 0.000 0.905 214 L HN 0.151 nan 8.230 nan 0.000 0.439 215 S N -0.551 115.166 115.700 0.027 0.000 2.469 215 S HA -0.141 4.329 4.470 -0.000 0.000 0.238 215 S C 1.483 176.081 174.600 -0.004 0.000 0.998 215 S CA 1.274 59.469 58.200 -0.008 0.000 0.957 215 S CB -0.491 62.697 63.200 -0.020 0.000 0.764 215 S HN 0.377 nan 8.310 nan 0.000 0.514 216 N N 1.731 120.442 118.700 0.018 0.000 2.173 216 N HA 0.220 4.960 4.740 -0.000 0.000 0.184 216 N C 1.556 177.088 175.510 0.036 0.000 1.025 216 N CA 1.128 54.190 53.050 0.019 0.000 0.852 216 N CB -0.433 38.067 38.487 0.022 0.000 0.998 216 N HN 0.367 nan 8.380 nan 0.000 0.427 217 L N 0.600 121.868 121.223 0.075 0.000 2.313 217 L HA 0.038 4.378 4.340 -0.000 0.000 0.214 217 L C 0.657 177.610 176.870 0.138 0.000 1.119 217 L CA 0.186 55.103 54.840 0.129 0.000 0.809 217 L CB -0.336 41.835 42.059 0.186 0.000 0.933 217 L HN 0.249 nan 8.230 nan 0.000 0.449 218 E N 2.011 122.241 120.200 0.049 0.000 2.558 218 E HA -0.086 4.264 4.350 -0.000 0.000 0.235 218 E C -0.207 176.290 176.600 -0.172 0.000 1.217 218 E CA -0.311 55.974 56.400 -0.191 0.000 0.955 218 E CB 0.037 29.620 29.700 -0.195 0.000 1.027 218 E HN 0.116 nan 8.360 nan 0.000 0.491 219 T N 4.158 118.614 114.554 -0.163 0.000 2.923 219 T HA -0.057 4.293 4.350 -0.000 0.000 0.320 219 T C 0.861 175.535 174.700 -0.043 0.000 1.074 219 T CA 0.086 62.160 62.100 -0.045 0.000 1.131 219 T CB 0.382 69.261 68.868 0.019 0.000 1.058 219 T HN 0.382 nan 8.240 nan 0.000 0.535 220 L N 1.113 122.352 121.223 0.026 0.000 2.671 220 L HA 0.475 4.815 4.340 -0.000 0.000 0.188 220 L C -0.268 176.758 176.870 0.261 0.000 1.165 220 L CA -0.531 54.345 54.840 0.060 0.000 0.926 220 L CB 0.211 42.294 42.059 0.038 0.000 1.664 220 L HN 0.556 nan 8.230 nan 0.000 0.512 221 Y N 0.000 120.258 120.300 -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 58.061 58.100 -0.064 0.000 1.940 221 Y CB 0.000 38.412 38.460 -0.080 0.000 1.050 221 Y HN 0.000 nan 8.280 nan 0.000 0.758