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 2odf_1_B DATA FIRST_RESID 2 DATA SEQUENCE TVRSRFFTEA EGKAVGVENA AAKGDVLLVC EHASATIPQK YGTLGLSADV DATA SEQUENCE LSSHAAWDPG ALAVARLLSE KFHATLVYQR FSRLVYDCNR PPESPSAMPV DATA SEQUENCE KSEIYDIPGN FDLDEAERFA RTSALYVPFH DRVSEIIAER QAAGRKVVVV DATA SEQUENCE TIHSFTPVYX XXFREVEIGI LHDNDSRLAD AMLAGAEGAS LTVRRNDPYG DATA SEQUENCE PEDGVTHTLR LHALPDGLLN VMIEIRNDLI ANEGEQAAIA GFLHELMGKA DATA SEQUENCE LSSIE 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.744 174.700 0.074 0.000 1.109 2 T CA 0.000 62.136 62.100 0.060 0.000 1.349 2 T CB 0.000 68.896 68.868 0.047 0.000 0.612 3 V N 4.548 124.504 119.914 0.071 0.000 2.261 3 V HA -0.129 3.991 4.120 -0.000 0.000 0.246 3 V C 2.789 178.949 176.094 0.110 0.000 1.047 3 V CA 2.759 65.101 62.300 0.070 0.000 1.015 3 V CB -0.861 30.980 31.823 0.032 0.000 0.642 3 V HN 0.652 nan 8.190 nan 0.000 0.446 4 R N 0.825 121.423 120.500 0.162 0.000 2.091 4 R HA -0.163 4.177 4.340 -0.000 0.000 0.238 4 R C 2.232 178.714 176.300 0.303 0.000 1.136 4 R CA 2.044 58.350 56.100 0.343 0.000 0.959 4 R CB -1.111 29.367 30.300 0.297 0.000 0.856 4 R HN 0.442 nan 8.270 nan 0.000 0.437 5 S N 0.888 116.694 115.700 0.176 0.000 2.387 5 S HA -0.105 4.365 4.470 -0.000 0.000 0.230 5 S C 1.950 176.610 174.600 0.098 0.000 1.035 5 S CA 1.600 59.875 58.200 0.126 0.000 1.014 5 S CB -0.250 62.999 63.200 0.083 0.000 0.836 5 S HN 0.416 nan 8.310 nan 0.000 0.466 6 R N -0.628 119.928 120.500 0.093 0.000 2.090 6 R HA 0.049 4.389 4.340 -0.000 0.000 0.228 6 R C 1.972 178.287 176.300 0.025 0.000 1.110 6 R CA 1.249 57.384 56.100 0.059 0.000 0.973 6 R CB -0.280 30.065 30.300 0.074 0.000 0.869 6 R HN 0.446 nan 8.270 nan 0.000 0.440 7 F N -0.207 119.639 119.950 -0.173 0.000 2.437 7 F HA 0.206 4.733 4.527 -0.000 0.000 0.288 7 F C 0.095 175.570 175.800 -0.542 0.000 1.085 7 F CA 0.210 57.961 58.000 -0.415 0.000 1.430 7 F CB 0.475 39.099 39.000 -0.626 0.000 1.120 7 F HN -0.267 nan 8.300 nan 0.000 0.556 8 F N 0.216 120.235 119.950 0.115 0.000 2.523 8 F HA 0.378 4.905 4.527 -0.000 0.000 0.329 8 F C 0.751 176.551 175.800 0.000 0.000 1.061 8 F CA -1.102 56.911 58.000 0.022 0.000 0.967 8 F CB 0.748 39.790 39.000 0.070 0.000 1.218 8 F HN -0.263 nan 8.300 nan 0.000 0.480 9 T N -2.334 112.344 114.554 0.207 0.000 2.828 9 T HA 0.220 4.570 4.350 -0.000 0.000 0.290 9 T C 0.866 175.651 174.700 0.143 0.000 1.019 9 T CA -0.516 61.659 62.100 0.126 0.000 1.031 9 T CB 0.937 69.855 68.868 0.084 0.000 1.001 9 T HN 0.708 nan 8.240 nan 0.000 0.531 10 E N 0.943 121.199 120.200 0.093 0.000 2.058 10 E HA -0.150 4.200 4.350 -0.000 0.000 0.194 10 E C 2.521 179.163 176.600 0.069 0.000 0.997 10 E CA 1.261 57.705 56.400 0.074 0.000 0.801 10 E CB -0.515 29.215 29.700 0.050 0.000 0.746 10 E HN 0.819 nan 8.360 nan 0.000 0.450 11 A N 2.108 124.967 122.820 0.066 0.000 1.917 11 A HA -0.273 4.047 4.320 -0.000 0.000 0.219 11 A C 2.054 179.684 177.584 0.076 0.000 1.182 11 A CA 2.015 54.086 52.037 0.058 0.000 0.633 11 A CB -0.713 18.317 19.000 0.051 0.000 0.819 11 A HN 0.458 nan 8.150 nan 0.000 0.448 12 E N -0.974 119.303 120.200 0.128 0.000 2.427 12 E HA 0.333 4.683 4.350 -0.000 0.000 0.196 12 E C 1.109 177.810 176.600 0.169 0.000 1.028 12 E CA 0.524 57.041 56.400 0.196 0.000 0.864 12 E CB -0.460 29.456 29.700 0.360 0.000 0.813 12 E HN 0.902 nan 8.360 nan 0.000 0.514 13 G N 1.308 110.151 108.800 0.071 0.000 2.512 13 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.240 13 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.240 13 G C -0.814 173.985 174.900 -0.169 0.000 1.246 13 G CA -0.041 45.048 45.100 -0.019 0.000 0.919 13 G HN 0.237 nan 8.290 nan 0.000 0.577 14 K N 0.347 120.645 120.400 -0.170 0.000 2.123 14 K HA 0.687 5.007 4.320 -0.000 0.000 0.248 14 K C 1.415 177.892 176.600 -0.204 0.000 0.969 14 K CA -0.210 55.928 56.287 -0.249 0.000 0.882 14 K CB 1.692 34.117 32.500 -0.124 0.000 1.080 14 K HN 0.858 nan 8.250 nan 0.000 0.441 15 A N 1.414 124.102 122.820 -0.219 0.000 1.933 15 A HA -0.033 4.287 4.320 -0.000 0.000 0.218 15 A C 0.704 178.330 177.584 0.069 0.000 1.175 15 A CA 1.076 53.167 52.037 0.089 0.000 0.628 15 A CB -0.024 19.073 19.000 0.161 0.000 0.814 15 A HN 0.333 nan 8.150 nan 0.000 0.444 16 V N -0.272 119.620 119.914 -0.038 0.000 2.417 16 V HA 0.601 4.721 4.120 -0.000 0.000 0.291 16 V C 0.504 176.437 176.094 -0.269 0.000 1.024 16 V CA -0.360 61.884 62.300 -0.093 0.000 0.861 16 V CB 1.116 32.901 31.823 -0.063 0.000 0.985 16 V HN 0.374 nan 8.190 nan 0.000 0.436 17 G N 3.098 111.550 108.800 -0.580 0.000 2.371 17 G HA2 0.626 4.586 3.960 -0.000 0.000 0.326 17 G HA3 0.626 4.586 3.960 -0.000 0.000 0.326 17 G C -1.049 173.580 174.900 -0.453 0.000 1.127 17 G CA -0.438 44.192 45.100 -0.783 0.000 0.885 17 G HN 0.589 nan 8.290 nan 0.000 0.477 18 V N 1.966 121.792 119.914 -0.146 0.000 2.577 18 V HA 0.449 4.569 4.120 -0.000 0.000 0.303 18 V C -0.425 175.720 176.094 0.084 0.000 1.042 18 V CA -0.823 61.473 62.300 -0.008 0.000 0.872 18 V CB 1.805 33.598 31.823 -0.051 0.000 0.998 18 V HN 0.834 nan 8.190 nan 0.000 0.423 19 E N 3.041 123.323 120.200 0.137 0.000 2.199 19 E HA 0.472 4.822 4.350 -0.000 0.000 0.269 19 E C -0.327 176.309 176.600 0.061 0.000 0.899 19 E CA -0.747 55.717 56.400 0.106 0.000 0.772 19 E CB 1.302 31.078 29.700 0.126 0.000 1.155 19 E HN 0.656 nan 8.360 nan 0.000 0.408 20 N N 1.336 120.061 118.700 0.043 0.000 2.756 20 N HA -0.228 4.512 4.740 -0.000 0.000 0.248 20 N C 0.274 175.800 175.510 0.028 0.000 1.062 20 N CA 0.686 53.757 53.050 0.036 0.000 0.696 20 N CB -1.012 37.499 38.487 0.040 0.000 0.946 20 N HN 0.674 nan 8.380 nan 0.000 0.548 21 A N 0.012 122.842 122.820 0.017 0.000 1.908 21 A HA 0.147 4.467 4.320 -0.000 0.000 0.218 21 A C 1.782 179.367 177.584 0.002 0.000 1.181 21 A CA 1.852 53.889 52.037 0.001 0.000 0.627 21 A CB -0.384 18.610 19.000 -0.009 0.000 0.818 21 A HN 0.861 nan 8.150 nan 0.000 0.445 22 A N -0.573 122.252 122.820 0.009 0.000 2.734 22 A HA 0.643 4.963 4.320 -0.000 0.000 0.279 22 A C 0.819 178.416 177.584 0.021 0.000 1.386 22 A CA 0.351 52.394 52.037 0.009 0.000 0.987 22 A CB -1.245 17.759 19.000 0.008 0.000 1.041 22 A HN 0.890 nan 8.150 nan 0.000 0.569 23 A N 0.026 122.864 122.820 0.030 0.000 2.386 23 A HA 0.419 4.739 4.320 -0.000 0.000 0.248 23 A C 1.040 178.652 177.584 0.046 0.000 1.082 23 A CA -0.187 51.883 52.037 0.054 0.000 0.789 23 A CB 0.304 19.348 19.000 0.073 0.000 1.025 23 A HN 0.514 nan 8.150 nan 0.000 0.490 24 K N 1.559 121.992 120.400 0.055 0.000 2.366 24 K HA 0.024 4.344 4.320 -0.000 0.000 0.198 24 K C 1.142 177.772 176.600 0.050 0.000 1.044 24 K CA 0.598 56.906 56.287 0.034 0.000 0.973 24 K CB -0.006 32.498 32.500 0.007 0.000 0.767 24 K HN 0.802 nan 8.250 nan 0.000 0.475 25 G N 1.292 110.149 108.800 0.094 0.000 2.491 25 G HA2 -0.069 3.890 3.960 -0.000 0.000 0.242 25 G HA3 -0.069 3.890 3.960 -0.000 0.000 0.242 25 G C -0.106 174.828 174.900 0.056 0.000 1.266 25 G CA -0.434 44.736 45.100 0.117 0.000 0.844 25 G HN 0.017 nan 8.290 nan 0.000 0.571 26 D N 0.224 120.648 120.400 0.040 0.000 2.183 26 D HA -0.090 4.550 4.640 -0.000 0.000 0.203 26 D C 1.540 177.812 176.300 -0.046 0.000 0.969 26 D CA 0.517 54.515 54.000 -0.004 0.000 0.842 26 D CB -0.020 40.777 40.800 -0.006 0.000 0.957 26 D HN 0.137 nan 8.370 nan 0.000 0.484 27 V N 1.847 121.709 119.914 -0.086 0.000 2.572 27 V HA 0.046 4.166 4.120 -0.000 0.000 0.291 27 V C 0.094 176.130 176.094 -0.096 0.000 1.039 27 V CA -0.439 61.755 62.300 -0.177 0.000 1.055 27 V CB 1.211 32.767 31.823 -0.446 0.000 0.969 27 V HN 0.003 nan 8.190 nan 0.000 0.482 28 L N 7.354 128.524 121.223 -0.088 0.000 2.294 28 L HA 0.552 4.892 4.340 -0.000 0.000 0.283 28 L C -0.540 176.297 176.870 -0.055 0.000 1.015 28 L CA 0.143 54.946 54.840 -0.063 0.000 0.831 28 L CB 1.062 43.078 42.059 -0.070 0.000 1.217 28 L HN 0.506 nan 8.230 nan 0.000 0.420 29 L N 5.824 127.029 121.223 -0.029 0.000 2.292 29 L HA 0.643 4.983 4.340 -0.000 0.000 0.284 29 L C -0.617 176.264 176.870 0.018 0.000 1.065 29 L CA -0.614 54.226 54.840 0.000 0.000 0.806 29 L CB 1.607 43.681 42.059 0.026 0.000 1.175 29 L HN 0.340 nan 8.230 nan 0.000 0.431 30 V N 2.161 122.100 119.914 0.042 0.000 2.638 30 V HA 0.314 4.434 4.120 -0.000 0.000 0.306 30 V C -0.818 175.344 176.094 0.113 0.000 1.052 30 V CA -0.587 61.764 62.300 0.085 0.000 0.885 30 V CB 2.002 33.870 31.823 0.076 0.000 0.999 30 V HN 0.877 nan 8.190 nan 0.000 0.424 31 C N 4.222 123.628 119.300 0.176 0.000 2.653 31 C HA 0.484 4.944 4.460 -0.000 0.000 0.291 31 C C 1.236 176.264 174.990 0.064 0.000 1.064 31 C CA -0.413 58.638 59.018 0.056 0.000 1.469 31 C CB -0.035 27.740 27.740 0.059 0.000 1.861 31 C HN 1.061 nan 8.230 nan 0.000 0.434 32 E N 0.535 120.666 120.200 -0.115 0.000 2.152 32 E HA -0.082 4.268 4.350 -0.000 0.000 0.192 32 E C 0.569 177.142 176.600 -0.044 0.000 0.983 32 E CA 1.255 57.501 56.400 -0.257 0.000 0.818 32 E CB 0.021 29.552 29.700 -0.283 0.000 0.758 32 E HN 0.847 nan 8.360 nan 0.000 0.467 33 H N -0.894 118.137 119.070 -0.065 0.000 2.524 33 H HA 0.436 4.992 4.556 -0.000 0.000 0.297 33 H C 1.025 176.407 175.328 0.089 0.000 1.115 33 H CA -0.227 55.839 56.048 0.030 0.000 1.027 33 H CB 0.641 30.433 29.762 0.049 0.000 1.591 33 H HN 0.148 nan 8.280 nan 0.000 0.543 34 A N 0.481 123.427 122.820 0.210 0.000 1.969 34 A HA -0.056 4.264 4.320 -0.000 0.000 0.218 34 A C 1.343 179.141 177.584 0.358 0.000 1.169 34 A CA 0.909 53.080 52.037 0.223 0.000 0.635 34 A CB 0.250 19.395 19.000 0.241 0.000 0.810 34 A HN 0.314 nan 8.150 nan 0.000 0.445 35 S N -2.768 113.120 115.700 0.312 0.000 2.536 35 S HA 0.594 5.064 4.470 -0.000 0.000 0.287 35 S C 0.327 175.000 174.600 0.122 0.000 1.101 35 S CA -0.007 58.308 58.200 0.192 0.000 0.950 35 S CB 1.796 65.023 63.200 0.045 0.000 1.056 35 S HN 0.750 nan 8.310 nan 0.000 0.481 36 A N 2.851 125.597 122.820 -0.124 0.000 2.275 36 A HA 0.292 4.612 4.320 -0.000 0.000 0.212 36 A C 0.828 178.341 177.584 -0.118 0.000 1.201 36 A CA 0.111 52.022 52.037 -0.210 0.000 0.843 36 A CB -0.565 18.021 19.000 -0.689 0.000 0.873 36 A HN 0.737 nan 8.150 nan 0.000 0.492 37 T N 2.389 116.884 114.554 -0.098 0.000 2.867 37 T HA 0.259 4.609 4.350 -0.000 0.000 0.297 37 T C 0.088 174.920 174.700 0.219 0.000 0.989 37 T CA 0.449 62.542 62.100 -0.012 0.000 1.159 37 T CB 0.362 69.139 68.868 -0.151 0.000 0.928 37 T HN 0.132 nan 8.240 nan 0.000 0.538 38 I N 5.581 126.278 120.570 0.212 0.000 2.331 38 I HA 0.306 4.476 4.170 -0.000 0.000 0.292 38 I C -2.019 174.319 176.117 0.369 0.000 0.998 38 I CA -3.445 58.019 61.300 0.274 0.000 1.267 38 I CB 0.575 38.662 38.000 0.146 0.000 1.386 38 I HN 0.338 nan 8.210 nan 0.000 0.476 39 P HA 0.078 nan 4.420 nan 0.000 0.267 39 P C 0.594 177.972 177.300 0.130 0.000 1.200 39 P CA -0.117 63.150 63.100 0.279 0.000 0.772 39 P CB 0.773 32.532 31.700 0.097 0.000 0.855 40 Q N 2.837 122.670 119.800 0.056 0.000 2.135 40 Q HA -0.241 4.099 4.340 -0.000 0.000 0.204 40 Q C 1.930 177.840 176.000 -0.150 0.000 0.981 40 Q CA 1.855 57.646 55.803 -0.020 0.000 0.856 40 Q CB -0.463 28.267 28.738 -0.015 0.000 0.902 40 Q HN 0.366 nan 8.270 nan 0.000 0.425 41 K N -1.059 119.136 120.400 -0.341 0.000 2.173 41 K HA -0.227 4.093 4.320 -0.000 0.000 0.207 41 K C 0.777 176.972 176.600 -0.675 0.000 1.046 41 K CA 1.659 57.575 56.287 -0.618 0.000 0.929 41 K CB -0.106 31.768 32.500 -1.043 0.000 0.720 41 K HN 0.352 nan 8.250 nan 0.000 0.453 42 Y N -0.520 119.693 120.300 -0.145 0.000 2.449 42 Y HA 0.239 4.789 4.550 -0.000 0.000 0.254 42 Y C 1.600 177.458 175.900 -0.070 0.000 1.140 42 Y CA 0.094 58.133 58.100 -0.103 0.000 1.272 42 Y CB 0.326 38.734 38.460 -0.086 0.000 1.114 42 Y HN 0.300 nan 8.280 nan 0.000 0.525 43 G N 1.277 110.096 108.800 0.032 0.000 2.672 43 G HA2 -0.479 3.481 3.960 -0.000 0.000 0.332 43 G HA3 -0.479 3.481 3.960 -0.000 0.000 0.332 43 G C 1.392 176.313 174.900 0.036 0.000 1.213 43 G CA 1.760 46.870 45.100 0.017 0.000 0.980 43 G HN 0.456 nan 8.290 nan 0.000 0.548 44 T N -1.580 112.980 114.554 0.011 0.000 3.081 44 T HA 0.432 4.782 4.350 -0.000 0.000 0.250 44 T C 1.494 176.185 174.700 -0.016 0.000 1.100 44 T CA 1.051 63.147 62.100 -0.007 0.000 1.038 44 T CB 0.393 69.245 68.868 -0.026 0.000 0.962 44 T HN 1.887 nan 8.240 nan 0.000 0.516 45 L N 0.776 122.003 121.223 0.006 0.000 4.429 45 L HA -0.154 4.186 4.340 -0.000 0.000 0.422 45 L C 1.302 178.115 176.870 -0.095 0.000 1.149 45 L CA 0.962 55.783 54.840 -0.031 0.000 0.972 45 L CB -1.656 40.369 42.059 -0.057 0.000 2.059 45 L HN 0.856 nan 8.230 nan 0.000 0.870 46 G N -1.512 107.241 108.800 -0.078 0.000 2.153 46 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.252 46 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.252 46 G C 0.348 175.195 174.900 -0.089 0.000 0.994 46 G CA 0.482 45.523 45.100 -0.098 0.000 0.698 46 G HN 0.513 nan 8.290 nan 0.000 0.521 47 L N 0.909 122.084 121.223 -0.079 0.000 2.352 47 L HA 0.648 4.988 4.340 -0.000 0.000 0.269 47 L C 1.333 178.160 176.870 -0.072 0.000 1.034 47 L CA -0.443 54.347 54.840 -0.082 0.000 0.806 47 L CB 1.716 43.712 42.059 -0.105 0.000 1.244 47 L HN 0.371 nan 8.230 nan 0.000 0.447 48 S N 0.657 116.309 115.700 -0.080 0.000 2.576 48 S HA 0.229 4.699 4.470 -0.000 0.000 0.276 48 S C 1.046 175.597 174.600 -0.082 0.000 1.339 48 S CA -0.108 58.053 58.200 -0.066 0.000 1.039 48 S CB 1.540 64.707 63.200 -0.056 0.000 0.902 48 S HN 0.722 nan 8.310 nan 0.000 0.516 49 A N 1.648 124.433 122.820 -0.058 0.000 1.978 49 A HA -0.138 4.182 4.320 -0.000 0.000 0.220 49 A C 1.784 179.328 177.584 -0.068 0.000 1.170 49 A CA 2.069 54.071 52.037 -0.058 0.000 0.636 49 A CB -1.319 17.657 19.000 -0.041 0.000 0.810 49 A HN 1.032 nan 8.150 nan 0.000 0.448 50 D N -0.639 119.721 120.400 -0.066 0.000 2.097 50 D HA -0.121 4.519 4.640 -0.000 0.000 0.195 50 D C 1.714 177.944 176.300 -0.117 0.000 0.989 50 D CA 1.615 55.575 54.000 -0.066 0.000 0.827 50 D CB -0.090 40.682 40.800 -0.047 0.000 0.966 50 D HN 0.142 nan 8.370 nan 0.000 0.456 51 V N 0.444 120.235 119.914 -0.204 0.000 2.358 51 V HA -0.177 3.943 4.120 -0.000 0.000 0.246 51 V C 2.519 178.500 176.094 -0.188 0.000 1.047 51 V CA 1.203 63.312 62.300 -0.319 0.000 1.035 51 V CB -0.493 31.022 31.823 -0.512 0.000 0.658 51 V HN 0.339 nan 8.190 nan 0.000 0.452 52 L N 0.859 121.998 121.223 -0.141 0.000 2.353 52 L HA -0.091 4.249 4.340 -0.000 0.000 0.220 52 L C 2.067 178.868 176.870 -0.116 0.000 1.133 52 L CA 1.520 56.293 54.840 -0.112 0.000 0.798 52 L CB -0.435 41.566 42.059 -0.096 0.000 0.922 52 L HN 0.533 nan 8.230 nan 0.000 0.445 53 S N -2.562 113.086 115.700 -0.086 0.000 2.568 53 S HA 0.142 4.612 4.470 -0.000 0.000 0.232 53 S C 0.697 175.352 174.600 0.092 0.000 0.975 53 S CA -0.265 57.897 58.200 -0.063 0.000 0.949 53 S CB 0.012 63.182 63.200 -0.049 0.000 0.829 53 S HN 0.330 nan 8.310 nan 0.000 0.479 54 S N 1.106 116.863 115.700 0.096 0.000 2.758 54 S HA 0.387 4.857 4.470 -0.000 0.000 0.292 54 S C 0.887 175.664 174.600 0.295 0.000 1.131 54 S CA -0.201 58.110 58.200 0.184 0.000 0.997 54 S CB 0.122 63.346 63.200 0.040 0.000 1.111 54 S HN 0.620 nan 8.310 nan 0.000 0.552 55 H N -1.166 118.009 119.070 0.175 0.000 2.560 55 H HA 0.254 4.810 4.556 -0.000 0.000 0.283 55 H C 1.665 177.065 175.328 0.120 0.000 1.028 55 H CA 0.849 56.971 56.048 0.123 0.000 1.221 55 H CB -0.424 29.367 29.762 0.048 0.000 1.363 55 H HN 0.633 nan 8.280 nan 0.000 0.594 56 A N 1.169 123.778 122.820 -0.351 0.000 1.972 56 A HA -0.006 4.314 4.320 -0.000 0.000 0.219 56 A C 2.535 180.079 177.584 -0.066 0.000 1.169 56 A CA 1.464 53.352 52.037 -0.248 0.000 0.635 56 A CB -0.937 17.918 19.000 -0.241 0.000 0.810 56 A HN 0.672 nan 8.150 nan 0.000 0.446 57 A N -2.012 120.846 122.820 0.064 0.000 2.095 57 A HA 0.432 4.752 4.320 -0.000 0.000 0.212 57 A C 0.606 178.342 177.584 0.254 0.000 1.162 57 A CA 0.965 53.059 52.037 0.096 0.000 0.753 57 A CB -0.090 18.920 19.000 0.017 0.000 0.840 57 A HN 1.194 nan 8.150 nan 0.000 0.468 58 W N -2.256 119.024 121.300 -0.033 0.000 2.929 58 W HA 0.479 5.139 4.660 -0.000 0.000 0.363 58 W C -2.756 173.811 176.519 0.079 0.000 1.168 58 W CA -1.736 55.620 57.345 0.018 0.000 1.163 58 W CB -0.410 29.067 29.460 0.030 0.000 1.455 58 W HN -0.093 nan 8.180 nan 0.000 0.568 59 D N 3.673 124.011 120.400 -0.103 0.000 2.456 59 D HA 0.337 4.977 4.640 -0.000 0.000 0.219 59 D C -2.128 173.648 176.300 -0.873 0.000 1.126 59 D CA -1.270 52.559 54.000 -0.285 0.000 0.890 59 D CB 0.939 41.731 40.800 -0.012 0.000 1.025 59 D HN -0.124 nan 8.370 nan 0.000 0.511 60 P HA 0.093 nan 4.420 nan 0.000 0.268 60 P C 1.053 177.953 177.300 -0.668 0.000 1.204 60 P CA 0.212 62.405 63.100 -1.513 0.000 0.768 60 P CB 1.131 32.356 31.700 -0.791 0.000 0.842 61 G N 2.875 111.358 108.800 -0.528 0.000 2.267 61 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.257 61 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.257 61 G C 1.177 175.985 174.900 -0.154 0.000 0.998 61 G CA 0.652 45.620 45.100 -0.219 0.000 0.620 61 G HN 0.693 nan 8.290 nan 0.000 0.529 62 A N -0.052 122.651 122.820 -0.195 0.000 1.865 62 A HA 0.239 4.559 4.320 -0.000 0.000 0.217 62 A C 2.393 179.938 177.584 -0.066 0.000 1.191 62 A CA 2.427 54.406 52.037 -0.097 0.000 0.623 62 A CB -0.389 18.552 19.000 -0.098 0.000 0.826 62 A HN 1.310 nan 8.150 nan 0.000 0.444 63 L N -0.258 120.925 121.223 -0.066 0.000 2.046 63 L HA -0.035 4.305 4.340 -0.000 0.000 0.208 63 L C 2.699 179.520 176.870 -0.081 0.000 1.077 63 L CA 2.151 56.943 54.840 -0.080 0.000 0.747 63 L CB -0.988 41.026 42.059 -0.075 0.000 0.896 63 L HN 0.374 nan 8.230 nan 0.000 0.432 64 A N -0.899 121.893 122.820 -0.047 0.000 1.873 64 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 64 A C 2.275 179.842 177.584 -0.029 0.000 1.193 64 A CA 2.531 54.548 52.037 -0.034 0.000 0.629 64 A CB -1.296 17.695 19.000 -0.014 0.000 0.826 64 A HN 0.314 nan 8.150 nan 0.000 0.447 65 V N -0.205 119.698 119.914 -0.019 0.000 2.343 65 V HA -0.248 3.872 4.120 -0.000 0.000 0.247 65 V C 3.051 179.156 176.094 0.018 0.000 1.051 65 V CA 1.971 64.276 62.300 0.008 0.000 1.036 65 V CB -1.329 30.511 31.823 0.028 0.000 0.654 65 V HN 0.651 nan 8.190 nan 0.000 0.451 66 A N -0.079 122.743 122.820 0.003 0.000 1.940 66 A HA -0.242 4.078 4.320 -0.000 0.000 0.219 66 A C 2.391 179.977 177.584 0.003 0.000 1.176 66 A CA 1.892 53.938 52.037 0.014 0.000 0.631 66 A CB -0.494 18.502 19.000 -0.008 0.000 0.814 66 A HN 0.516 nan 8.150 nan 0.000 0.446 67 R N -0.629 119.849 120.500 -0.037 0.000 2.092 67 R HA -0.016 4.324 4.340 -0.000 0.000 0.231 67 R C 2.046 178.326 176.300 -0.033 0.000 1.119 67 R CA 1.371 57.443 56.100 -0.048 0.000 0.970 67 R CB -0.484 29.770 30.300 -0.078 0.000 0.864 67 R HN 0.531 nan 8.270 nan 0.000 0.440 68 L N 0.550 121.757 121.223 -0.028 0.000 2.056 68 L HA -0.175 4.165 4.340 -0.000 0.000 0.207 68 L C 2.375 179.221 176.870 -0.041 0.000 1.078 68 L CA 1.162 55.977 54.840 -0.041 0.000 0.749 68 L CB -0.502 41.538 42.059 -0.031 0.000 0.901 68 L HN 0.188 nan 8.230 nan 0.000 0.433 69 L N -0.762 120.479 121.223 0.030 0.000 2.079 69 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 69 L C 2.885 179.845 176.870 0.151 0.000 1.081 69 L CA 1.300 56.220 54.840 0.133 0.000 0.752 69 L CB -0.568 41.639 42.059 0.247 0.000 0.896 69 L HN 0.279 nan 8.230 nan 0.000 0.433 70 S N -0.185 115.559 115.700 0.074 0.000 2.370 70 S HA -0.253 4.217 4.470 -0.000 0.000 0.226 70 S C 1.930 176.514 174.600 -0.026 0.000 1.033 70 S CA 1.855 60.086 58.200 0.053 0.000 1.011 70 S CB -0.054 63.159 63.200 0.022 0.000 0.852 70 S HN 0.426 nan 8.310 nan 0.000 0.457 71 E N 0.922 121.065 120.200 -0.096 0.000 2.072 71 E HA -0.001 4.349 4.350 -0.000 0.000 0.190 71 E C 2.053 178.424 176.600 -0.381 0.000 0.982 71 E CA 1.347 57.618 56.400 -0.214 0.000 0.803 71 E CB -0.179 29.420 29.700 -0.168 0.000 0.755 71 E HN 0.538 nan 8.360 nan 0.000 0.453 72 K N -0.947 119.241 120.400 -0.354 0.000 2.097 72 K HA -0.084 4.235 4.320 -0.000 0.000 0.205 72 K C 1.394 177.666 176.600 -0.547 0.000 1.050 72 K CA 1.131 57.048 56.287 -0.617 0.000 0.938 72 K CB -0.135 31.824 32.500 -0.901 0.000 0.718 72 K HN 0.151 nan 8.250 nan 0.000 0.442 73 F N 0.202 120.079 119.950 -0.121 0.000 2.727 73 F HA 0.103 4.630 4.527 -0.000 0.000 0.302 73 F C -0.007 175.873 175.800 0.133 0.000 1.097 73 F CA 0.091 58.145 58.000 0.090 0.000 1.330 73 F CB -0.057 39.010 39.000 0.111 0.000 1.084 73 F HN 0.101 nan 8.300 nan 0.000 0.578 74 H N -0.672 118.487 119.070 0.148 0.000 2.677 74 H HA -0.133 4.423 4.556 -0.000 0.000 0.321 74 H C 0.217 175.606 175.328 0.101 0.000 1.171 74 H CA 0.475 56.580 56.048 0.094 0.000 1.139 74 H CB -1.446 28.359 29.762 0.072 0.000 1.515 74 H HN 0.266 nan 8.280 nan 0.000 0.423 75 A N 0.990 123.901 122.820 0.152 0.000 2.365 75 A HA 0.545 4.865 4.320 -0.000 0.000 0.318 75 A C 0.521 178.145 177.584 0.067 0.000 1.091 75 A CA -0.484 51.621 52.037 0.114 0.000 0.763 75 A CB 1.192 20.263 19.000 0.118 0.000 1.248 75 A HN 0.193 nan 8.150 nan 0.000 0.442 76 T N 1.699 116.278 114.554 0.042 0.000 2.930 76 T HA 0.373 4.723 4.350 -0.000 0.000 0.306 76 T C -0.352 174.363 174.700 0.026 0.000 1.045 76 T CA 0.576 62.691 62.100 0.025 0.000 1.134 76 T CB 0.215 69.083 68.868 -0.000 0.000 0.961 76 T HN 0.646 nan 8.240 nan 0.000 0.545 77 L N 4.883 126.134 121.223 0.048 0.000 2.376 77 L HA 0.625 4.965 4.340 -0.000 0.000 0.275 77 L C -1.088 175.859 176.870 0.127 0.000 0.987 77 L CA -0.576 54.312 54.840 0.080 0.000 0.828 77 L CB 1.531 43.642 42.059 0.088 0.000 1.249 77 L HN 0.420 nan 8.230 nan 0.000 0.409 78 V N 6.269 126.234 119.914 0.086 0.000 2.398 78 V HA 0.553 4.673 4.120 -0.000 0.000 0.286 78 V C -0.768 175.476 176.094 0.251 0.000 1.026 78 V CA -0.467 61.863 62.300 0.051 0.000 0.868 78 V CB 0.989 32.695 31.823 -0.194 0.000 0.982 78 V HN 0.754 nan 8.190 nan 0.000 0.443 79 Y N 2.108 122.499 120.300 0.151 0.000 2.553 79 Y HA 0.806 5.356 4.550 -0.000 0.000 0.347 79 Y C -0.630 175.428 175.900 0.264 0.000 1.019 79 Y CA -1.791 56.447 58.100 0.229 0.000 1.032 79 Y CB 1.606 40.124 38.460 0.097 0.000 1.284 79 Y HN 0.495 nan 8.280 nan 0.000 0.466 80 Q N 2.079 122.006 119.800 0.212 0.000 2.267 80 Q HA 0.415 4.755 4.340 -0.000 0.000 0.255 80 Q C -0.048 175.989 176.000 0.062 0.000 0.923 80 Q CA -0.087 55.724 55.803 0.013 0.000 0.925 80 Q CB 1.258 29.835 28.738 -0.268 0.000 1.195 80 Q HN 0.872 nan 8.270 nan 0.000 0.417 81 R N 2.674 123.145 120.500 -0.049 0.000 2.317 81 R HA 0.223 4.563 4.340 -0.000 0.000 0.208 81 R C -0.462 175.447 176.300 -0.651 0.000 0.914 81 R CA 0.174 56.098 56.100 -0.293 0.000 1.060 81 R CB 0.399 30.418 30.300 -0.469 0.000 1.015 81 R HN 0.415 nan 8.270 nan 0.000 0.498 82 F N -1.267 118.745 119.950 0.104 0.000 2.603 82 F HA 0.278 4.805 4.527 -0.000 0.000 0.317 82 F C 0.511 176.384 175.800 0.121 0.000 1.066 82 F CA -1.141 56.943 58.000 0.139 0.000 0.941 82 F CB 1.522 40.668 39.000 0.244 0.000 1.291 82 F HN -0.298 nan 8.300 nan 0.000 0.472 83 S N 0.920 116.782 115.700 0.270 0.000 2.562 83 S HA 0.109 4.579 4.470 -0.000 0.000 0.281 83 S C 1.439 176.120 174.600 0.136 0.000 1.333 83 S CA -0.516 57.780 58.200 0.160 0.000 1.052 83 S CB 0.484 63.743 63.200 0.098 0.000 0.884 83 S HN 0.746 nan 8.310 nan 0.000 0.506 84 R N 3.870 124.414 120.500 0.073 0.000 2.293 84 R HA -0.042 4.298 4.340 -0.000 0.000 0.219 84 R C 1.560 177.832 176.300 -0.047 0.000 1.091 84 R CA 1.335 57.437 56.100 0.002 0.000 1.004 84 R CB -0.557 29.601 30.300 -0.237 0.000 0.865 84 R HN 0.649 nan 8.270 nan 0.000 0.469 85 L N 0.638 121.838 121.223 -0.038 0.000 2.141 85 L HA -0.085 4.255 4.340 -0.000 0.000 0.209 85 L C 2.254 179.071 176.870 -0.088 0.000 1.094 85 L CA 0.643 55.441 54.840 -0.070 0.000 0.763 85 L CB -0.157 41.864 42.059 -0.064 0.000 0.908 85 L HN 0.041 nan 8.230 nan 0.000 0.437 86 V N -1.979 117.906 119.914 -0.049 0.000 2.379 86 V HA -0.139 3.981 4.120 -0.000 0.000 0.243 86 V C 0.109 176.203 176.094 0.001 0.000 1.035 86 V CA 0.971 63.209 62.300 -0.103 0.000 1.035 86 V CB -0.244 31.535 31.823 -0.073 0.000 0.673 86 V HN 0.312 nan 8.190 nan 0.000 0.457 87 Y N 0.221 120.506 120.300 -0.025 0.000 2.358 87 Y HA 0.409 4.959 4.550 -0.000 0.000 0.324 87 Y C -1.071 174.846 175.900 0.029 0.000 1.123 87 Y CA -1.763 56.329 58.100 -0.013 0.000 1.067 87 Y CB 1.269 39.733 38.460 0.006 0.000 1.230 87 Y HN 0.090 nan 8.280 nan 0.000 0.429 88 D N 4.757 125.066 120.400 -0.152 0.000 2.374 88 D HA 0.104 4.744 4.640 -0.000 0.000 0.240 88 D C 0.566 177.084 176.300 0.364 0.000 1.229 88 D CA 0.206 54.255 54.000 0.082 0.000 0.895 88 D CB 0.660 41.430 40.800 -0.050 0.000 1.046 88 D HN 0.758 nan 8.370 nan 0.000 0.498 89 C N 3.313 122.916 119.300 0.505 0.000 2.430 89 C HA -0.060 4.400 4.460 -0.000 0.000 0.288 89 C C 1.784 177.206 174.990 0.721 0.000 1.448 89 C CA 0.125 59.507 59.018 0.607 0.000 1.784 89 C CB -1.316 26.402 27.740 -0.036 0.000 1.776 89 C HN 0.590 nan 8.230 nan 0.000 0.547 90 N N 1.094 120.092 118.700 0.497 0.000 2.346 90 N HA 0.064 4.804 4.740 -0.000 0.000 0.225 90 N C -0.195 175.487 175.510 0.287 0.000 1.144 90 N CA 0.322 53.653 53.050 0.467 0.000 0.837 90 N CB -0.084 38.573 38.487 0.284 0.000 1.069 90 N HN 0.357 nan 8.380 nan 0.000 0.487 91 R N 0.391 120.987 120.500 0.160 0.000 2.673 91 R HA 0.460 4.800 4.340 -0.000 0.000 0.281 91 R C -2.814 173.226 176.300 -0.434 0.000 0.991 91 R CA -1.802 54.143 56.100 -0.258 0.000 0.896 91 R CB 1.614 31.785 30.300 -0.215 0.000 1.201 91 R HN 0.060 nan 8.270 nan 0.000 0.457 92 P HA 0.220 nan 4.420 nan 0.000 0.276 92 P C -1.980 175.152 177.300 -0.279 0.000 1.244 92 P CA -1.391 61.480 63.100 -0.382 0.000 0.801 92 P CB 0.847 32.423 31.700 -0.207 0.000 1.006 93 P HA -0.162 nan 4.420 nan 0.000 0.221 93 P C 1.089 178.336 177.300 -0.088 0.000 1.145 93 P CA 1.519 64.555 63.100 -0.108 0.000 0.795 93 P CB -0.139 31.551 31.700 -0.017 0.000 0.775 94 E N -0.171 119.986 120.200 -0.072 0.000 2.150 94 E HA -0.059 4.291 4.350 -0.000 0.000 0.193 94 E C 1.120 177.673 176.600 -0.078 0.000 0.985 94 E CA 0.311 56.681 56.400 -0.051 0.000 0.814 94 E CB -0.592 29.091 29.700 -0.029 0.000 0.752 94 E HN 0.072 nan 8.360 nan 0.000 0.466 95 S N 1.517 117.144 115.700 -0.122 0.000 2.549 95 S HA 0.068 4.538 4.470 -0.000 0.000 0.279 95 S C -1.731 172.791 174.600 -0.129 0.000 1.321 95 S CA -1.500 56.624 58.200 -0.127 0.000 1.054 95 S CB 0.872 63.973 63.200 -0.165 0.000 0.899 95 S HN -0.145 nan 8.310 nan 0.000 0.497 96 P HA -0.046 nan 4.420 nan 0.000 0.222 96 P C 0.985 178.219 177.300 -0.111 0.000 1.147 96 P CA 0.883 63.931 63.100 -0.085 0.000 0.790 96 P CB -0.029 31.637 31.700 -0.057 0.000 0.780 97 S N -2.014 113.607 115.700 -0.132 0.000 2.575 97 S HA 0.334 4.804 4.470 -0.000 0.000 0.215 97 S C 1.798 176.255 174.600 -0.238 0.000 0.966 97 S CA 0.248 58.360 58.200 -0.147 0.000 0.911 97 S CB -0.654 62.479 63.200 -0.112 0.000 0.780 97 S HN 0.063 nan 8.310 nan 0.000 0.514 98 A N 2.231 124.850 122.820 -0.335 0.000 1.877 98 A HA 0.254 4.573 4.320 -0.000 0.000 0.216 98 A C 1.392 178.566 177.584 -0.684 0.000 1.186 98 A CA 0.940 52.588 52.037 -0.649 0.000 0.620 98 A CB -0.425 18.144 19.000 -0.719 0.000 0.822 98 A HN 0.609 nan 8.150 nan 0.000 0.443 99 M N 1.018 120.377 119.600 -0.403 0.000 2.236 99 M HA 0.262 4.742 4.480 -0.000 0.000 0.228 99 M C -2.845 173.367 176.300 -0.147 0.000 0.906 99 M CA -1.684 53.459 55.300 -0.262 0.000 0.761 99 M CB 1.950 34.442 32.600 -0.180 0.000 1.439 99 M HN 0.066 nan 8.290 nan 0.000 0.394 100 P HA 0.093 nan 4.420 nan 0.000 0.276 100 P C 0.783 178.075 177.300 -0.015 0.000 1.230 100 P CA -0.239 62.817 63.100 -0.073 0.000 0.776 100 P CB 1.315 32.969 31.700 -0.077 0.000 0.888 101 V N -0.022 119.913 119.914 0.035 0.000 3.406 101 V HA 0.224 4.343 4.120 -0.000 0.000 0.263 101 V C 0.754 176.939 176.094 0.152 0.000 1.172 101 V CA 1.020 63.401 62.300 0.135 0.000 1.140 101 V CB -1.032 30.884 31.823 0.154 0.000 0.784 101 V HN 0.459 nan 8.190 nan 0.000 0.467 102 K N 0.032 120.480 120.400 0.080 0.000 2.527 102 K HA 0.589 4.909 4.320 -0.000 0.000 0.260 102 K C -1.314 175.318 176.600 0.053 0.000 0.937 102 K CA -0.202 56.136 56.287 0.084 0.000 0.826 102 K CB 2.348 34.890 32.500 0.070 0.000 1.359 102 K HN 0.173 nan 8.250 nan 0.000 0.434 103 S N 2.663 118.412 115.700 0.083 0.000 2.707 103 S HA 0.286 4.756 4.470 -0.000 0.000 0.312 103 S C -0.299 174.377 174.600 0.127 0.000 1.116 103 S CA -0.165 58.078 58.200 0.073 0.000 1.078 103 S CB 0.458 63.680 63.200 0.036 0.000 0.997 103 S HN 0.872 nan 8.310 nan 0.000 0.477 104 E N 1.608 121.858 120.200 0.083 0.000 3.289 104 E HA -0.327 4.023 4.350 -0.000 0.000 0.386 104 E C 0.996 177.582 176.600 -0.023 0.000 1.526 104 E CA 2.084 58.520 56.400 0.060 0.000 1.519 104 E CB -1.223 28.545 29.700 0.114 0.000 1.657 104 E HN 0.874 nan 8.360 nan 0.000 0.479 105 I N -1.529 118.932 120.570 -0.182 0.000 3.564 105 I HA 0.082 4.252 4.170 -0.000 0.000 0.294 105 I C 0.268 176.156 176.117 -0.382 0.000 1.289 105 I CA 0.442 61.538 61.300 -0.341 0.000 1.325 105 I CB -0.099 37.612 38.000 -0.481 0.000 1.039 105 I HN 0.138 nan 8.210 nan 0.000 0.474 106 Y N 2.487 122.796 120.300 0.016 0.000 2.335 106 Y HA 0.415 4.965 4.550 -0.000 0.000 0.339 106 Y C 0.254 176.173 175.900 0.033 0.000 0.987 106 Y CA -1.154 56.956 58.100 0.016 0.000 1.140 106 Y CB 0.399 38.855 38.460 -0.006 0.000 1.173 106 Y HN 0.030 nan 8.280 nan 0.000 0.486 107 D N 3.423 123.946 120.400 0.205 0.000 2.362 107 D HA 0.173 4.813 4.640 -0.000 0.000 0.242 107 D C -0.149 176.221 176.300 0.116 0.000 1.132 107 D CA 0.275 54.409 54.000 0.222 0.000 0.907 107 D CB 1.395 42.400 40.800 0.342 0.000 1.195 107 D HN 0.313 nan 8.370 nan 0.000 0.429 108 I N 2.726 123.325 120.570 0.049 0.000 2.503 108 I HA 0.128 4.298 4.170 -0.000 0.000 0.277 108 I C -1.847 173.952 176.117 -0.530 0.000 1.078 108 I CA -2.137 59.077 61.300 -0.144 0.000 1.184 108 I CB 0.937 38.889 38.000 -0.080 0.000 1.353 108 I HN -0.029 nan 8.210 nan 0.000 0.490 109 P HA -0.083 nan 4.420 nan 0.000 0.220 109 P C 1.687 178.488 177.300 -0.832 0.000 1.148 109 P CA 0.998 63.133 63.100 -1.609 0.000 0.803 109 P CB 0.413 31.631 31.700 -0.803 0.000 0.782 110 G N -0.675 107.883 108.800 -0.403 0.000 2.559 110 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.216 110 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.216 110 G C 1.225 176.042 174.900 -0.139 0.000 1.126 110 G CA 0.460 45.449 45.100 -0.185 0.000 0.778 110 G HN 0.248 nan 8.290 nan 0.000 0.543 111 N N -0.265 118.329 118.700 -0.177 0.000 2.203 111 N HA 0.170 4.910 4.740 -0.000 0.000 0.207 111 N C -0.450 175.139 175.510 0.132 0.000 1.130 111 N CA -0.537 52.489 53.050 -0.041 0.000 0.861 111 N CB 0.229 38.688 38.487 -0.046 0.000 1.005 111 N HN 0.032 nan 8.380 nan 0.000 0.507 112 F N 1.883 121.831 119.950 -0.003 0.000 2.543 112 F HA 0.067 4.594 4.527 -0.000 0.000 0.375 112 F C 1.232 177.034 175.800 0.004 0.000 1.075 112 F CA -0.818 57.181 58.000 -0.000 0.000 1.225 112 F CB -0.288 38.715 39.000 0.005 0.000 1.099 112 F HN 0.060 nan 8.300 nan 0.000 0.561 113 D N 2.699 123.205 120.400 0.176 0.000 2.740 113 D HA -0.241 4.399 4.640 -0.000 0.000 0.231 113 D C -0.439 175.915 176.300 0.090 0.000 1.194 113 D CA 0.296 54.351 54.000 0.091 0.000 0.673 113 D CB -0.791 40.048 40.800 0.065 0.000 0.995 113 D HN 0.466 nan 8.370 nan 0.000 0.411 114 L N 1.251 122.524 121.223 0.084 0.000 2.455 114 L HA 0.147 4.487 4.340 -0.000 0.000 0.272 114 L C 1.374 178.286 176.870 0.069 0.000 1.174 114 L CA -0.321 54.566 54.840 0.078 0.000 0.869 114 L CB 0.368 42.468 42.059 0.069 0.000 1.130 114 L HN 0.271 nan 8.230 nan 0.000 0.474 115 D N 1.330 121.773 120.400 0.072 0.000 2.411 115 D HA 0.035 4.675 4.640 -0.000 0.000 0.251 115 D C 0.654 177.002 176.300 0.080 0.000 1.201 115 D CA -0.476 53.563 54.000 0.065 0.000 0.996 115 D CB 0.653 41.487 40.800 0.056 0.000 1.101 115 D HN 0.492 nan 8.370 nan 0.000 0.504 116 E N -0.528 119.715 120.200 0.072 0.000 2.106 116 E HA -0.137 4.213 4.350 -0.000 0.000 0.192 116 E C 1.977 178.655 176.600 0.130 0.000 0.984 116 E CA 1.247 57.700 56.400 0.088 0.000 0.806 116 E CB -0.190 29.543 29.700 0.056 0.000 0.750 116 E HN 0.574 nan 8.360 nan 0.000 0.458 117 A N 1.259 124.144 122.820 0.108 0.000 1.902 117 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 117 A C 2.085 179.791 177.584 0.203 0.000 1.181 117 A CA 1.732 53.853 52.037 0.140 0.000 0.623 117 A CB -0.314 18.739 19.000 0.088 0.000 0.818 117 A HN 0.126 nan 8.150 nan 0.000 0.443 118 E N 0.108 120.406 120.200 0.165 0.000 2.072 118 E HA -0.086 4.264 4.350 -0.000 0.000 0.190 118 E C 2.152 178.865 176.600 0.189 0.000 0.982 118 E CA 1.179 57.688 56.400 0.182 0.000 0.803 118 E CB -0.259 29.532 29.700 0.152 0.000 0.755 118 E HN 0.579 nan 8.360 nan 0.000 0.453 119 R N -0.774 119.825 120.500 0.164 0.000 2.081 119 R HA -0.118 4.222 4.340 -0.000 0.000 0.235 119 R C 2.319 178.718 176.300 0.165 0.000 1.131 119 R CA 1.473 57.663 56.100 0.151 0.000 0.960 119 R CB -0.598 29.777 30.300 0.125 0.000 0.856 119 R HN 0.238 nan 8.270 nan 0.000 0.436 120 F N 1.548 121.546 119.950 0.081 0.000 2.102 120 F HA -0.180 4.347 4.527 -0.000 0.000 0.298 120 F C 2.304 178.144 175.800 0.066 0.000 1.105 120 F CA 1.334 59.375 58.000 0.067 0.000 1.239 120 F CB -0.452 38.580 39.000 0.054 0.000 0.991 120 F HN -0.001 nan 8.300 nan 0.000 0.474 121 A N 0.770 123.671 122.820 0.135 0.000 1.892 121 A HA -0.247 4.073 4.320 -0.000 0.000 0.218 121 A C 2.340 179.880 177.584 -0.073 0.000 1.188 121 A CA 2.163 54.265 52.037 0.108 0.000 0.631 121 A CB -0.760 18.431 19.000 0.318 0.000 0.822 121 A HN 0.506 nan 8.150 nan 0.000 0.447 122 R N -1.300 119.223 120.500 0.038 0.000 2.090 122 R HA -0.030 4.310 4.340 -0.000 0.000 0.228 122 R C 2.279 178.437 176.300 -0.237 0.000 1.110 122 R CA 1.538 57.610 56.100 -0.046 0.000 0.973 122 R CB -0.755 29.649 30.300 0.173 0.000 0.869 122 R HN 0.514 nan 8.270 nan 0.000 0.440 123 T N 0.458 114.885 114.554 -0.213 0.000 2.684 123 T HA -0.200 4.150 4.350 -0.000 0.000 0.267 123 T C 1.956 176.442 174.700 -0.357 0.000 1.036 123 T CA 1.917 63.833 62.100 -0.306 0.000 1.148 123 T CB -0.270 68.501 68.868 -0.162 0.000 0.863 123 T HN 0.231 nan 8.240 nan 0.000 0.436 124 S N 0.508 115.873 115.700 -0.559 0.000 2.387 124 S HA 0.082 4.552 4.470 -0.000 0.000 0.226 124 S C 2.249 176.626 174.600 -0.373 0.000 1.026 124 S CA 1.091 58.979 58.200 -0.521 0.000 0.972 124 S CB -0.352 62.384 63.200 -0.774 0.000 0.814 124 S HN 0.509 nan 8.310 nan 0.000 0.477 125 A N 0.379 122.885 122.820 -0.525 0.000 1.943 125 A HA 0.375 4.695 4.320 -0.000 0.000 0.213 125 A C 2.021 179.384 177.584 -0.368 0.000 1.181 125 A CA 0.584 52.253 52.037 -0.614 0.000 0.653 125 A CB -0.258 17.763 19.000 -1.631 0.000 0.833 125 A HN 0.532 nan 8.150 nan 0.000 0.451 126 L N -3.077 117.930 121.223 -0.360 0.000 2.435 126 L HA 0.116 4.456 4.340 -0.000 0.000 0.195 126 L C 2.452 179.278 176.870 -0.073 0.000 1.072 126 L CA 0.855 55.621 54.840 -0.123 0.000 0.833 126 L CB -0.610 41.413 42.059 -0.061 0.000 1.081 126 L HN 0.467 nan 8.230 nan 0.000 0.485 127 Y N 0.605 120.665 120.300 -0.400 0.000 2.153 127 Y HA -0.123 4.427 4.550 -0.000 0.000 0.289 127 Y C 2.308 178.205 175.900 -0.005 0.000 1.127 127 Y CA 1.517 59.415 58.100 -0.337 0.000 1.131 127 Y CB -0.321 37.568 38.460 -0.952 0.000 0.995 127 Y HN -0.205 nan 8.280 nan 0.000 0.505 128 V N 1.409 121.232 119.914 -0.152 0.000 2.358 128 V HA -0.193 3.927 4.120 -0.000 0.000 0.246 128 V C -0.529 175.509 176.094 -0.093 0.000 1.047 128 V CA 2.277 64.479 62.300 -0.163 0.000 1.035 128 V CB -1.684 30.091 31.823 -0.080 0.000 0.658 128 V HN 0.296 nan 8.190 nan 0.000 0.452 129 P HA -0.184 nan 4.420 nan 0.000 0.216 129 P C 1.693 178.966 177.300 -0.044 0.000 1.150 129 P CA 1.443 64.519 63.100 -0.041 0.000 0.837 129 P CB -0.114 31.576 31.700 -0.018 0.000 0.786 130 F N -0.122 119.724 119.950 -0.172 0.000 2.046 130 F HA -0.243 4.284 4.527 -0.000 0.000 0.297 130 F C 2.390 178.011 175.800 -0.298 0.000 1.123 130 F CA 1.844 59.697 58.000 -0.245 0.000 1.199 130 F CB -0.789 38.041 39.000 -0.283 0.000 0.972 130 F HN 0.018 nan 8.300 nan 0.000 0.474 131 H N -0.469 118.534 119.070 -0.111 0.000 2.428 131 H HA -0.079 4.477 4.556 -0.000 0.000 0.296 131 H C 1.778 177.045 175.328 -0.103 0.000 1.062 131 H CA 1.405 57.387 56.048 -0.110 0.000 1.350 131 H CB -0.425 29.314 29.762 -0.037 0.000 1.403 131 H HN 0.313 nan 8.280 nan 0.000 0.533 132 D N 0.611 120.995 120.400 -0.026 0.000 2.123 132 D HA -0.126 4.514 4.640 -0.000 0.000 0.196 132 D C 2.399 178.637 176.300 -0.104 0.000 0.992 132 D CA 0.834 54.809 54.000 -0.042 0.000 0.833 132 D CB -0.049 40.723 40.800 -0.047 0.000 0.954 132 D HN 0.135 nan 8.370 nan 0.000 0.455 133 R N 0.627 121.017 120.500 -0.182 0.000 2.073 133 R HA -0.081 4.259 4.340 -0.000 0.000 0.234 133 R C 2.145 178.282 176.300 -0.271 0.000 1.134 133 R CA 0.920 56.892 56.100 -0.214 0.000 0.952 133 R CB -0.742 29.411 30.300 -0.245 0.000 0.850 133 R HN 0.028 nan 8.270 nan 0.000 0.433 134 V N 0.121 119.774 119.914 -0.434 0.000 2.287 134 V HA -0.285 3.835 4.120 -0.000 0.000 0.248 134 V C 2.226 178.113 176.094 -0.344 0.000 1.053 134 V CA 2.300 64.285 62.300 -0.525 0.000 1.027 134 V CB -0.717 30.526 31.823 -0.968 0.000 0.646 134 V HN 0.380 nan 8.190 nan 0.000 0.447 135 S N -0.826 114.763 115.700 -0.185 0.000 2.359 135 S HA -0.289 4.181 4.470 -0.000 0.000 0.224 135 S C 2.025 176.601 174.600 -0.041 0.000 1.035 135 S CA 1.908 60.107 58.200 -0.001 0.000 1.018 135 S CB -0.379 62.877 63.200 0.093 0.000 0.876 135 S HN 0.737 nan 8.310 nan 0.000 0.448 136 E N 0.714 120.874 120.200 -0.066 0.000 2.058 136 E HA -0.174 4.176 4.350 -0.000 0.000 0.194 136 E C 1.992 178.554 176.600 -0.062 0.000 0.997 136 E CA 1.203 57.568 56.400 -0.057 0.000 0.801 136 E CB -0.197 29.465 29.700 -0.064 0.000 0.746 136 E HN 0.497 nan 8.360 nan 0.000 0.450 137 I N 0.786 121.301 120.570 -0.092 0.000 2.179 137 I HA -0.298 3.872 4.170 -0.000 0.000 0.242 137 I C 2.478 178.555 176.117 -0.066 0.000 1.088 137 I CA 0.990 62.240 61.300 -0.083 0.000 1.357 137 I CB -0.225 37.708 38.000 -0.112 0.000 1.051 137 I HN 0.196 nan 8.210 nan 0.000 0.409 138 I N 0.742 121.267 120.570 -0.074 0.000 2.163 138 I HA -0.316 3.854 4.170 -0.000 0.000 0.243 138 I C 2.815 178.917 176.117 -0.026 0.000 1.085 138 I CA 1.449 62.721 61.300 -0.046 0.000 1.347 138 I CB -0.527 37.454 38.000 -0.032 0.000 1.044 138 I HN 0.206 nan 8.210 nan 0.000 0.408 139 A N 0.352 123.159 122.820 -0.022 0.000 1.902 139 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 139 A C 2.223 179.797 177.584 -0.017 0.000 1.181 139 A CA 1.768 53.797 52.037 -0.014 0.000 0.623 139 A CB -0.621 18.372 19.000 -0.012 0.000 0.818 139 A HN 0.443 nan 8.150 nan 0.000 0.443 140 E N -0.598 119.589 120.200 -0.023 0.000 2.058 140 E HA -0.205 4.145 4.350 -0.000 0.000 0.194 140 E C 2.391 178.981 176.600 -0.017 0.000 0.997 140 E CA 1.274 57.662 56.400 -0.020 0.000 0.801 140 E CB -0.174 29.511 29.700 -0.025 0.000 0.746 140 E HN 0.538 nan 8.360 nan 0.000 0.450 141 R N 0.504 120.992 120.500 -0.020 0.000 2.092 141 R HA -0.107 4.233 4.340 -0.000 0.000 0.231 141 R C 2.421 178.713 176.300 -0.013 0.000 1.119 141 R CA 0.983 57.073 56.100 -0.017 0.000 0.970 141 R CB -0.205 30.083 30.300 -0.021 0.000 0.864 141 R HN 0.272 nan 8.270 nan 0.000 0.440 142 Q N 0.304 120.096 119.800 -0.013 0.000 2.084 142 Q HA -0.119 4.221 4.340 -0.000 0.000 0.202 142 Q C 2.217 178.212 176.000 -0.008 0.000 0.978 142 Q CA 1.557 57.354 55.803 -0.010 0.000 0.844 142 Q CB -0.155 28.578 28.738 -0.008 0.000 0.898 142 Q HN 0.353 nan 8.270 nan 0.000 0.426 143 A N 1.038 123.853 122.820 -0.009 0.000 1.978 143 A HA -0.099 4.221 4.320 -0.000 0.000 0.220 143 A C 2.144 179.724 177.584 -0.007 0.000 1.170 143 A CA 1.557 53.589 52.037 -0.008 0.000 0.636 143 A CB -0.522 18.473 19.000 -0.008 0.000 0.810 143 A HN 0.381 nan 8.150 nan 0.000 0.448 144 A N -1.715 121.100 122.820 -0.008 0.000 2.235 144 A HA 0.405 4.725 4.320 -0.000 0.000 0.208 144 A C 1.744 179.324 177.584 -0.006 0.000 1.172 144 A CA 1.158 53.191 52.037 -0.007 0.000 0.786 144 A CB -1.049 17.946 19.000 -0.008 0.000 0.804 144 A HN 1.912 nan 8.150 nan 0.000 0.479 145 G N -0.660 108.136 108.800 -0.007 0.000 2.147 145 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.244 145 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.244 145 G C 0.232 175.128 174.900 -0.006 0.000 1.005 145 G CA 0.334 45.430 45.100 -0.006 0.000 0.713 145 G HN 0.645 nan 8.290 nan 0.000 0.515 146 R N -0.069 120.427 120.500 -0.007 0.000 2.459 146 R HA 0.468 4.808 4.340 -0.000 0.000 0.281 146 R C 0.689 176.983 176.300 -0.009 0.000 1.050 146 R CA -0.598 55.498 56.100 -0.007 0.000 1.055 146 R CB 0.896 31.192 30.300 -0.008 0.000 1.045 146 R HN 0.236 nan 8.270 nan 0.000 0.495 147 K N 1.596 121.990 120.400 -0.009 0.000 2.350 147 K HA 0.155 4.475 4.320 -0.000 0.000 0.279 147 K C -1.024 175.566 176.600 -0.017 0.000 1.027 147 K CA -0.080 56.200 56.287 -0.012 0.000 0.969 147 K CB 0.681 33.174 32.500 -0.010 0.000 0.954 147 K HN 0.232 nan 8.250 nan 0.000 0.474 148 V N 4.795 124.697 119.914 -0.021 0.000 2.531 148 V HA 0.305 4.425 4.120 -0.000 0.000 0.301 148 V C -0.893 175.181 176.094 -0.034 0.000 1.034 148 V CA -0.973 61.309 62.300 -0.029 0.000 0.865 148 V CB 1.919 33.726 31.823 -0.026 0.000 0.995 148 V HN 0.511 nan 8.190 nan 0.000 0.424 149 V N 5.375 125.258 119.914 -0.052 0.000 2.378 149 V HA 0.411 4.531 4.120 -0.000 0.000 0.288 149 V C -0.139 175.916 176.094 -0.064 0.000 1.016 149 V CA -0.666 61.597 62.300 -0.062 0.000 0.840 149 V CB 1.882 33.647 31.823 -0.097 0.000 0.994 149 V HN 0.613 nan 8.190 nan 0.000 0.431 150 V N 6.033 125.927 119.914 -0.034 0.000 2.432 150 V HA 0.421 4.541 4.120 -0.000 0.000 0.271 150 V C -0.058 176.032 176.094 -0.007 0.000 1.046 150 V CA -0.263 62.027 62.300 -0.016 0.000 0.945 150 V CB 1.511 33.348 31.823 0.023 0.000 0.992 150 V HN 0.614 nan 8.190 nan 0.000 0.471 151 V N 4.487 124.393 119.914 -0.012 0.000 2.482 151 V HA 0.456 4.576 4.120 -0.000 0.000 0.295 151 V C 0.169 176.295 176.094 0.052 0.000 1.026 151 V CA -0.520 61.784 62.300 0.006 0.000 0.856 151 V CB 2.171 33.962 31.823 -0.054 0.000 1.001 151 V HN 0.980 nan 8.190 nan 0.000 0.424 152 T N 3.465 118.083 114.554 0.108 0.000 2.902 152 T HA 0.770 5.120 4.350 -0.000 0.000 0.283 152 T C -0.623 174.186 174.700 0.182 0.000 1.009 152 T CA -0.674 61.519 62.100 0.156 0.000 1.051 152 T CB 1.625 70.651 68.868 0.263 0.000 0.999 152 T HN 0.268 nan 8.240 nan 0.000 0.474 153 I N 3.059 123.687 120.570 0.095 0.000 2.410 153 I HA 0.417 4.587 4.170 -0.000 0.000 0.286 153 I C -0.551 175.535 176.117 -0.053 0.000 1.009 153 I CA -0.585 60.768 61.300 0.088 0.000 1.111 153 I CB 1.024 39.051 38.000 0.045 0.000 1.262 153 I HN 0.819 nan 8.210 nan 0.000 0.443 154 H N 2.472 121.595 119.070 0.088 0.000 2.834 154 H HA 0.726 5.282 4.556 -0.000 0.000 0.369 154 H C -0.044 175.370 175.328 0.143 0.000 1.174 154 H CA -0.567 55.546 56.048 0.108 0.000 1.165 154 H CB 2.071 31.909 29.762 0.127 0.000 1.820 154 H HN 0.583 nan 8.280 nan 0.000 0.558 155 S N 0.758 116.616 115.700 0.264 0.000 2.634 155 S HA 0.797 5.267 4.470 -0.000 0.000 0.296 155 S C -1.224 173.578 174.600 0.336 0.000 1.104 155 S CA -0.845 57.485 58.200 0.217 0.000 0.920 155 S CB 1.488 64.683 63.200 -0.008 0.000 1.111 155 S HN 0.569 nan 8.310 nan 0.000 0.493 156 F N -1.649 118.345 119.950 0.074 0.000 2.613 156 F HA 0.752 5.279 4.527 -0.000 0.000 0.310 156 F C -0.464 175.327 175.800 -0.016 0.000 1.085 156 F CA -0.917 57.131 58.000 0.080 0.000 0.945 156 F CB 1.136 40.230 39.000 0.157 0.000 1.298 156 F HN 0.532 nan 8.300 nan 0.000 0.455 157 T N 3.478 117.995 114.554 -0.061 0.000 2.832 157 T HA 0.402 4.752 4.350 -0.000 0.000 0.296 157 T C -2.518 172.135 174.700 -0.078 0.000 0.968 157 T CA -1.000 60.944 62.100 -0.259 0.000 1.107 157 T CB 0.549 69.040 68.868 -0.628 0.000 0.916 157 T HN 0.400 nan 8.240 nan 0.000 0.517 158 P HA 0.026 nan 4.420 nan 0.000 0.264 158 P C 0.438 177.810 177.300 0.120 0.000 1.183 158 P CA 0.009 63.173 63.100 0.106 0.000 0.763 158 P CB 0.535 32.403 31.700 0.279 0.000 0.807 159 V N 2.650 122.682 119.914 0.196 0.000 2.575 159 V HA -0.005 4.115 4.120 -0.000 0.000 0.242 159 V C -0.000 176.210 176.094 0.195 0.000 1.045 159 V CA 1.084 63.450 62.300 0.110 0.000 1.065 159 V CB -0.979 30.878 31.823 0.056 0.000 0.717 159 V HN 0.513 nan 8.190 nan 0.000 0.467 165 R N 1.066 121.623 120.500 0.095 0.000 3.936 165 R HA -0.212 4.128 4.340 -0.000 0.000 0.366 165 R C 0.086 176.240 176.300 -0.243 0.000 1.158 165 R CA 1.543 57.624 56.100 -0.033 0.000 0.969 165 R CB -3.256 27.030 30.300 -0.023 0.000 1.504 165 R HN 0.808 nan 8.270 nan 0.000 0.538 166 E N 0.505 120.274 120.200 -0.719 0.000 2.413 166 E HA 0.374 4.724 4.350 -0.000 0.000 0.263 166 E C 0.610 177.045 176.600 -0.274 0.000 1.015 166 E CA 0.309 56.315 56.400 -0.657 0.000 0.916 166 E CB 1.254 30.247 29.700 -1.179 0.000 0.947 166 E HN 0.912 nan 8.360 nan 0.000 0.440 167 V N 4.049 123.892 119.914 -0.117 0.000 2.752 167 V HA -0.140 3.980 4.120 -0.000 0.000 0.306 167 V C 0.491 176.662 176.094 0.128 0.000 1.099 167 V CA 1.254 63.564 62.300 0.017 0.000 1.240 167 V CB 0.679 32.514 31.823 0.021 0.000 0.887 167 V HN 0.937 nan 8.190 nan 0.000 0.499 168 E N 4.889 125.159 120.200 0.116 0.000 2.228 168 E HA 0.285 4.635 4.350 -0.000 0.000 0.197 168 E C -0.215 176.487 176.600 0.170 0.000 0.909 168 E CA 0.089 56.557 56.400 0.113 0.000 0.911 168 E CB 0.509 30.225 29.700 0.027 0.000 0.887 168 E HN 0.581 nan 8.360 nan 0.000 0.481 169 I N 1.797 122.458 120.570 0.152 0.000 2.382 169 I HA 0.296 4.466 4.170 -0.000 0.000 0.285 169 I C 0.217 176.439 176.117 0.175 0.000 1.007 169 I CA -0.377 61.041 61.300 0.198 0.000 1.142 169 I CB 1.056 39.184 38.000 0.215 0.000 1.289 169 I HN -0.056 nan 8.210 nan 0.000 0.453 170 G N 7.218 116.119 108.800 0.169 0.000 2.353 170 G HA2 0.527 4.487 3.960 -0.000 0.000 0.284 170 G HA3 0.527 4.487 3.960 -0.000 0.000 0.284 170 G C -0.244 174.712 174.900 0.094 0.000 1.172 170 G CA -0.312 44.828 45.100 0.067 0.000 0.854 170 G HN 0.402 nan 8.290 nan 0.000 0.485 171 I N 3.839 124.462 120.570 0.087 0.000 2.347 171 I HA 0.263 4.433 4.170 -0.000 0.000 0.283 171 I C 0.087 176.276 176.117 0.120 0.000 1.058 171 I CA -0.375 60.992 61.300 0.113 0.000 1.202 171 I CB 0.628 38.699 38.000 0.119 0.000 1.386 171 I HN 0.200 nan 8.210 nan 0.000 0.475 172 L N 6.833 128.111 121.223 0.092 0.000 2.334 172 L HA 0.624 4.964 4.340 -0.000 0.000 0.275 172 L C 0.034 176.967 176.870 0.105 0.000 1.036 172 L CA -0.598 54.262 54.840 0.033 0.000 0.807 172 L CB 1.670 43.718 42.059 -0.019 0.000 1.231 172 L HN 0.614 nan 8.230 nan 0.000 0.438 173 H N -0.732 118.345 119.070 0.013 0.000 3.003 173 H HA 0.399 4.955 4.556 -0.000 0.000 0.327 173 H C -1.869 173.467 175.328 0.013 0.000 1.353 173 H CA -0.734 55.322 56.048 0.015 0.000 1.142 173 H CB 2.361 32.131 29.762 0.012 0.000 1.864 173 H HN 0.553 nan 8.280 nan 0.000 0.529 174 D N -0.642 119.838 120.400 0.134 0.000 2.494 174 D HA -0.024 4.616 4.640 -0.000 0.000 0.256 174 D C 1.153 177.559 176.300 0.177 0.000 1.197 174 D CA -0.042 54.004 54.000 0.076 0.000 1.096 174 D CB 1.128 41.961 40.800 0.054 0.000 1.191 174 D HN 0.656 nan 8.370 nan 0.000 0.608 175 N N 0.320 119.081 118.700 0.102 0.000 2.272 175 N HA -0.189 4.551 4.740 -0.000 0.000 0.185 175 N C 0.124 175.689 175.510 0.092 0.000 1.014 175 N CA 0.870 53.976 53.050 0.093 0.000 0.870 175 N CB -0.407 38.110 38.487 0.049 0.000 0.975 175 N HN 0.155 nan 8.380 nan 0.000 0.433 176 D N 0.105 120.553 120.400 0.081 0.000 2.411 176 D HA 0.152 4.792 4.640 -0.000 0.000 0.225 176 D C 0.239 176.527 176.300 -0.019 0.000 1.156 176 D CA -0.384 53.633 54.000 0.028 0.000 0.874 176 D CB 0.497 41.309 40.800 0.019 0.000 1.034 176 D HN 0.275 nan 8.370 nan 0.000 0.502 177 S N 3.164 118.788 115.700 -0.127 0.000 2.605 177 S HA 0.083 4.553 4.470 -0.000 0.000 0.217 177 S C 1.605 176.045 174.600 -0.265 0.000 0.958 177 S CA -0.322 57.627 58.200 -0.420 0.000 0.919 177 S CB 0.134 63.060 63.200 -0.457 0.000 0.780 177 S HN 0.373 nan 8.310 nan 0.000 0.507 178 R N 0.478 120.898 120.500 -0.133 0.000 2.088 178 R HA -0.027 4.313 4.340 -0.000 0.000 0.232 178 R C 2.201 178.449 176.300 -0.086 0.000 1.136 178 R CA 1.673 57.719 56.100 -0.091 0.000 0.926 178 R CB -0.761 29.506 30.300 -0.055 0.000 0.837 178 R HN 0.387 nan 8.270 nan 0.000 0.429 179 L N 0.851 122.032 121.223 -0.070 0.000 2.046 179 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 179 L C 2.260 179.096 176.870 -0.056 0.000 1.077 179 L CA 1.985 56.794 54.840 -0.052 0.000 0.747 179 L CB -0.842 41.196 42.059 -0.036 0.000 0.896 179 L HN 0.215 nan 8.230 nan 0.000 0.432 180 A N -0.615 122.154 122.820 -0.084 0.000 1.892 180 A HA -0.272 4.048 4.320 -0.000 0.000 0.218 180 A C 2.023 179.558 177.584 -0.082 0.000 1.188 180 A CA 2.115 54.105 52.037 -0.077 0.000 0.631 180 A CB -0.971 17.918 19.000 -0.186 0.000 0.822 180 A HN 0.552 nan 8.150 nan 0.000 0.447 181 D N -0.042 120.278 120.400 -0.134 0.000 2.104 181 D HA -0.089 4.551 4.640 -0.000 0.000 0.194 181 D C 2.254 178.527 176.300 -0.045 0.000 0.994 181 D CA 1.663 55.612 54.000 -0.084 0.000 0.830 181 D CB -0.550 40.195 40.800 -0.091 0.000 0.959 181 D HN 0.447 nan 8.370 nan 0.000 0.452 182 A N 0.610 123.403 122.820 -0.046 0.000 1.902 182 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 182 A C 2.286 179.855 177.584 -0.025 0.000 1.181 182 A CA 1.371 53.389 52.037 -0.033 0.000 0.623 182 A CB -0.512 18.468 19.000 -0.034 0.000 0.818 182 A HN 0.159 nan 8.150 nan 0.000 0.443 183 M N -0.902 118.685 119.600 -0.022 0.000 2.200 183 M HA -0.020 4.460 4.480 -0.000 0.000 0.265 183 M C 2.067 178.371 176.300 0.007 0.000 1.066 183 M CA 1.112 56.403 55.300 -0.015 0.000 1.127 183 M CB -0.390 32.209 32.600 -0.001 0.000 1.379 183 M HN 0.353 nan 8.290 nan 0.000 0.420 184 L N -0.244 120.988 121.223 0.016 0.000 2.056 184 L HA -0.113 4.227 4.340 -0.000 0.000 0.207 184 L C 2.834 179.719 176.870 0.025 0.000 1.078 184 L CA 1.099 55.959 54.840 0.034 0.000 0.749 184 L CB -0.806 41.273 42.059 0.034 0.000 0.901 184 L HN 0.269 nan 8.230 nan 0.000 0.433 185 A N 0.189 123.014 122.820 0.008 0.000 1.933 185 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 185 A C 2.327 179.915 177.584 0.007 0.000 1.175 185 A CA 1.718 53.758 52.037 0.006 0.000 0.628 185 A CB -1.162 17.836 19.000 -0.004 0.000 0.814 185 A HN 0.452 nan 8.150 nan 0.000 0.444 186 G N -1.247 107.552 108.800 -0.001 0.000 2.572 186 G HA2 0.201 4.161 3.960 -0.000 0.000 0.216 186 G HA3 0.201 4.161 3.960 -0.000 0.000 0.216 186 G C 1.242 176.145 174.900 0.006 0.000 1.133 186 G CA 0.901 45.994 45.100 -0.011 0.000 0.791 186 G HN 0.792 nan 8.290 nan 0.000 0.538 187 A N 0.168 123.011 122.820 0.037 0.000 2.275 187 A HA 0.300 4.620 4.320 -0.000 0.000 0.212 187 A C 0.821 178.461 177.584 0.093 0.000 1.201 187 A CA -0.182 51.913 52.037 0.098 0.000 0.843 187 A CB 0.021 19.112 19.000 0.152 0.000 0.873 187 A HN 0.190 nan 8.150 nan 0.000 0.492 188 E N 0.258 120.492 120.200 0.057 0.000 2.606 188 E HA 0.188 4.538 4.350 -0.000 0.000 0.248 188 E C 1.148 177.780 176.600 0.054 0.000 1.005 188 E CA 1.163 57.591 56.400 0.047 0.000 0.946 188 E CB -0.007 29.712 29.700 0.030 0.000 0.928 188 E HN 0.736 nan 8.360 nan 0.000 0.494 189 G N 2.463 111.296 108.800 0.055 0.000 2.143 189 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.249 189 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.249 189 G C 0.496 175.440 174.900 0.073 0.000 0.981 189 G CA 0.154 45.286 45.100 0.053 0.000 0.665 189 G HN 0.788 nan 8.290 nan 0.000 0.528 190 A N 0.242 123.126 122.820 0.107 0.000 2.386 190 A HA 0.707 5.027 4.320 -0.000 0.000 0.248 190 A C 1.751 179.378 177.584 0.071 0.000 1.082 190 A CA 1.082 53.210 52.037 0.152 0.000 0.789 190 A CB 0.378 19.550 19.000 0.288 0.000 1.025 190 A HN 1.492 nan 8.150 nan 0.000 0.490 191 S N 1.368 117.088 115.700 0.035 0.000 2.428 191 S HA 0.018 4.488 4.470 -0.000 0.000 0.230 191 S C 0.644 175.208 174.600 -0.059 0.000 1.014 191 S CA 0.393 58.584 58.200 -0.016 0.000 0.957 191 S CB -0.661 62.523 63.200 -0.028 0.000 0.784 191 S HN 0.517 nan 8.310 nan 0.000 0.499 192 L N 2.311 123.450 121.223 -0.140 0.000 2.371 192 L HA 0.243 4.583 4.340 -0.000 0.000 0.272 192 L C 0.018 176.856 176.870 -0.054 0.000 1.124 192 L CA -0.365 54.368 54.840 -0.179 0.000 0.816 192 L CB 0.516 42.292 42.059 -0.471 0.000 1.129 192 L HN 0.020 nan 8.230 nan 0.000 0.448 193 T N 2.856 117.398 114.554 -0.021 0.000 2.848 193 T HA 0.224 4.574 4.350 -0.000 0.000 0.283 193 T C 0.008 174.732 174.700 0.041 0.000 0.919 193 T CA -0.290 61.820 62.100 0.016 0.000 1.071 193 T CB -0.079 68.799 68.868 0.017 0.000 0.912 193 T HN 0.200 nan 8.240 nan 0.000 0.570 194 V N 5.981 125.936 119.914 0.068 0.000 2.370 194 V HA 0.564 4.684 4.120 -0.000 0.000 0.283 194 V C 0.241 176.380 176.094 0.076 0.000 1.023 194 V CA -0.877 61.486 62.300 0.106 0.000 0.857 194 V CB 1.129 33.057 31.823 0.176 0.000 0.985 194 V HN 0.625 nan 8.190 nan 0.000 0.443 195 R N 3.017 123.556 120.500 0.064 0.000 2.744 195 R HA 0.516 4.855 4.340 -0.000 0.000 0.279 195 R C -0.486 175.836 176.300 0.037 0.000 0.977 195 R CA -0.973 55.147 56.100 0.034 0.000 0.906 195 R CB 2.569 32.868 30.300 -0.002 0.000 1.197 195 R HN 0.778 nan 8.270 nan 0.000 0.463 196 R N 1.502 122.024 120.500 0.036 0.000 2.265 196 R HA 0.136 4.476 4.340 -0.000 0.000 0.314 196 R C -0.525 175.773 176.300 -0.004 0.000 1.053 196 R CA 0.134 56.270 56.100 0.059 0.000 0.931 196 R CB 0.099 30.456 30.300 0.095 0.000 1.024 196 R HN 0.749 nan 8.270 nan 0.000 0.457 197 N N 2.661 121.340 118.700 -0.036 0.000 2.705 197 N HA -0.251 4.489 4.740 -0.000 0.000 0.255 197 N C -1.650 173.793 175.510 -0.111 0.000 1.008 197 N CA 1.183 54.171 53.050 -0.103 0.000 0.742 197 N CB -0.441 37.947 38.487 -0.165 0.000 0.906 197 N HN 0.630 nan 8.380 nan 0.000 0.541 198 D N -1.535 118.785 120.400 -0.133 0.000 2.977 198 D HA 0.198 4.838 4.640 -0.000 0.000 0.220 198 D C -2.018 174.087 176.300 -0.325 0.000 1.267 198 D CA -1.603 52.268 54.000 -0.215 0.000 0.884 198 D CB 1.618 42.327 40.800 -0.152 0.000 1.667 198 D HN -0.156 nan 8.370 nan 0.000 0.536 199 P HA 0.030 nan 4.420 nan 0.000 0.236 199 P C -0.483 176.327 177.300 -0.817 0.000 1.177 199 P CA 0.592 63.256 63.100 -0.726 0.000 0.773 199 P CB 0.406 31.476 31.700 -1.050 0.000 0.878 200 Y N -1.044 119.118 120.300 -0.229 0.000 2.638 200 Y HA 0.693 5.243 4.550 0.000 0.000 0.339 200 Y C 0.886 176.697 175.900 -0.147 0.000 1.084 200 Y CA -0.753 57.252 58.100 -0.158 0.000 1.068 200 Y CB 1.465 39.838 38.460 -0.145 0.000 1.294 200 Y HN -0.180 nan 8.280 nan 0.000 0.480 201 G N -0.386 108.453 108.800 0.064 0.000 2.788 201 G HA2 0.442 4.401 3.960 -0.000 0.000 0.293 201 G HA3 0.442 4.401 3.960 -0.000 0.000 0.293 201 G C -2.557 172.328 174.900 -0.026 0.000 1.392 201 G CA -1.565 43.513 45.100 -0.036 0.000 0.810 201 G HN 0.274 nan 8.290 nan 0.000 0.508 202 P HA -0.046 nan 4.420 nan 0.000 0.220 202 P C 0.957 178.251 177.300 -0.010 0.000 1.148 202 P CA 1.146 64.227 63.100 -0.031 0.000 0.803 202 P CB 0.313 31.989 31.700 -0.041 0.000 0.782 203 E N 0.302 120.495 120.200 -0.012 0.000 2.209 203 E HA -0.145 4.205 4.350 -0.000 0.000 0.196 203 E C 1.205 177.810 176.600 0.008 0.000 0.993 203 E CA 1.042 57.441 56.400 -0.001 0.000 0.819 203 E CB -0.879 28.819 29.700 -0.003 0.000 0.745 203 E HN 0.377 nan 8.360 nan 0.000 0.477 204 D N -0.745 119.665 120.400 0.018 0.000 2.328 204 D HA 0.117 4.757 4.640 -0.000 0.000 0.221 204 D C 1.012 177.297 176.300 -0.024 0.000 1.072 204 D CA 0.726 54.739 54.000 0.022 0.000 0.850 204 D CB 0.512 41.370 40.800 0.097 0.000 0.922 204 D HN 0.292 nan 8.370 nan 0.000 0.516 205 G N 1.250 110.040 108.800 -0.017 0.000 2.162 205 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.260 205 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.260 205 G C 1.223 176.115 174.900 -0.013 0.000 0.976 205 G CA 0.632 45.721 45.100 -0.018 0.000 0.655 205 G HN 0.444 nan 8.290 nan 0.000 0.533 206 V N -1.440 118.448 119.914 -0.043 0.000 3.541 206 V HA 0.318 4.438 4.120 -0.000 0.000 0.267 206 V C 1.989 178.071 176.094 -0.019 0.000 1.213 206 V CA 2.060 64.316 62.300 -0.073 0.000 1.149 206 V CB -0.198 31.515 31.823 -0.183 0.000 0.822 206 V HN 0.939 nan 8.190 nan 0.000 0.462 207 T N -3.784 110.787 114.554 0.028 0.000 3.206 207 T HA 0.135 4.485 4.350 -0.000 0.000 0.253 207 T C 1.361 176.127 174.700 0.110 0.000 1.042 207 T CA 0.560 62.693 62.100 0.054 0.000 0.931 207 T CB -0.668 68.217 68.868 0.028 0.000 1.029 207 T HN 0.596 nan 8.240 nan 0.000 0.564 208 H N 2.451 121.550 119.070 0.048 0.000 2.319 208 H HA -0.109 4.447 4.556 -0.000 0.000 0.297 208 H C 2.048 177.420 175.328 0.072 0.000 1.097 208 H CA 2.533 58.617 56.048 0.059 0.000 1.285 208 H CB -0.682 29.139 29.762 0.098 0.000 1.368 208 H HN 0.334 nan 8.280 nan 0.000 0.495 209 T N 1.016 115.655 114.554 0.142 0.000 2.746 209 T HA -0.113 4.237 4.350 -0.000 0.000 0.267 209 T C 2.293 177.074 174.700 0.134 0.000 1.039 209 T CA 1.434 63.663 62.100 0.215 0.000 1.142 209 T CB -0.292 68.845 68.868 0.447 0.000 0.866 209 T HN 0.245 nan 8.240 nan 0.000 0.444 210 L N 0.292 121.577 121.223 0.103 0.000 2.046 210 L HA -0.075 4.265 4.340 -0.000 0.000 0.208 210 L C 2.874 179.746 176.870 0.003 0.000 1.077 210 L CA 1.397 56.280 54.840 0.072 0.000 0.747 210 L CB -0.553 41.550 42.059 0.073 0.000 0.896 210 L HN 0.158 nan 8.230 nan 0.000 0.432 211 R N 0.060 120.534 120.500 -0.043 0.000 2.081 211 R HA -0.114 4.226 4.340 -0.000 0.000 0.235 211 R C 2.316 178.508 176.300 -0.179 0.000 1.131 211 R CA 1.146 57.197 56.100 -0.081 0.000 0.960 211 R CB -0.301 29.965 30.300 -0.055 0.000 0.856 211 R HN 0.332 nan 8.270 nan 0.000 0.436 212 L N -0.581 120.430 121.223 -0.353 0.000 2.056 212 L HA -0.165 4.175 4.340 -0.000 0.000 0.207 212 L C 1.993 178.557 176.870 -0.510 0.000 1.078 212 L CA 1.295 55.796 54.840 -0.565 0.000 0.749 212 L CB -0.413 41.038 42.059 -1.014 0.000 0.901 212 L HN 0.364 nan 8.230 nan 0.000 0.433 213 H N -1.863 117.169 119.070 -0.064 0.000 2.788 213 H HA 0.283 4.839 4.556 -0.000 0.000 0.262 213 H C 1.912 177.225 175.328 -0.026 0.000 0.968 213 H CA 0.864 56.890 56.048 -0.037 0.000 1.218 213 H CB 0.732 30.485 29.762 -0.016 0.000 1.443 213 H HN 0.230 nan 8.280 nan 0.000 0.478 214 A N 0.876 123.741 122.820 0.074 0.000 1.944 214 A HA 0.152 4.472 4.320 -0.000 0.000 0.207 214 A C 2.279 179.874 177.584 0.019 0.000 1.265 214 A CA -0.035 52.030 52.037 0.046 0.000 0.712 214 A CB -0.407 18.622 19.000 0.048 0.000 0.915 214 A HN 0.119 nan 8.150 nan 0.000 0.470 215 L N 0.013 121.240 121.223 0.006 0.000 2.046 215 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 215 L C -0.454 176.412 176.870 -0.006 0.000 1.077 215 L CA 1.417 56.257 54.840 0.000 0.000 0.747 215 L CB -1.774 40.283 42.059 -0.003 0.000 0.896 215 L HN 0.236 nan 8.230 nan 0.000 0.432 216 P HA -0.157 nan 4.420 nan 0.000 0.217 216 P C 0.631 177.927 177.300 -0.007 0.000 1.148 216 P CA 1.389 64.480 63.100 -0.016 0.000 0.828 216 P CB 0.031 31.715 31.700 -0.027 0.000 0.783 217 D N -2.571 117.828 120.400 -0.002 0.000 2.395 217 D HA 0.178 4.818 4.640 -0.000 0.000 0.213 217 D C 1.044 177.343 176.300 -0.000 0.000 1.110 217 D CA 0.421 54.421 54.000 -0.000 0.000 0.835 217 D CB -0.036 40.765 40.800 0.002 0.000 0.965 217 D HN 0.071 nan 8.370 nan 0.000 0.505 218 G N 1.823 110.624 108.800 0.001 0.000 2.295 218 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.287 218 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.287 218 G C 0.205 175.105 174.900 -0.001 0.000 1.055 218 G CA -0.045 45.055 45.100 0.000 0.000 0.922 218 G HN 0.311 nan 8.290 nan 0.000 0.503 219 L N -0.317 120.908 121.223 0.002 0.000 2.397 219 L HA 0.403 4.743 4.340 -0.000 0.000 0.271 219 L C 1.543 178.411 176.870 -0.003 0.000 1.148 219 L CA -0.948 53.891 54.840 -0.001 0.000 0.825 219 L CB 0.728 42.788 42.059 0.003 0.000 1.117 219 L HN 0.094 nan 8.230 nan 0.000 0.456 220 L N 4.509 125.725 121.223 -0.012 0.000 2.559 220 L HA 0.019 4.359 4.340 -0.000 0.000 0.282 220 L C 0.239 177.101 176.870 -0.012 0.000 1.232 220 L CA 0.533 55.363 54.840 -0.017 0.000 0.885 220 L CB -0.171 41.870 42.059 -0.029 0.000 1.131 220 L HN 0.824 nan 8.230 nan 0.000 0.498 221 N N 2.317 121.015 118.700 -0.004 0.000 2.745 221 N HA 0.589 5.328 4.740 -0.000 0.000 0.256 221 N C -1.780 173.748 175.510 0.031 0.000 1.268 221 N CA -0.630 52.429 53.050 0.014 0.000 0.887 221 N CB 2.452 40.960 38.487 0.035 0.000 1.575 221 N HN 0.367 nan 8.380 nan 0.000 0.496 222 V N 0.517 120.458 119.914 0.044 0.000 3.147 222 V HA 0.558 4.678 4.120 -0.000 0.000 0.299 222 V C -1.451 174.695 176.094 0.087 0.000 1.302 222 V CA -0.825 61.517 62.300 0.070 0.000 1.015 222 V CB 2.406 34.259 31.823 0.050 0.000 1.086 222 V HN 0.875 nan 8.190 nan 0.000 0.437 223 M N 6.179 125.840 119.600 0.102 0.000 2.294 223 M HA 0.649 5.129 4.480 -0.000 0.000 0.335 223 M C -1.763 174.610 176.300 0.122 0.000 1.079 223 M CA -0.560 54.809 55.300 0.115 0.000 0.982 223 M CB 1.349 33.987 32.600 0.064 0.000 1.651 223 M HN 0.531 nan 8.290 nan 0.000 0.437 224 I N 4.418 125.088 120.570 0.167 0.000 2.362 224 I HA 0.402 4.572 4.170 -0.000 0.000 0.289 224 I C -0.367 175.882 176.117 0.219 0.000 0.994 224 I CA -0.354 61.051 61.300 0.175 0.000 1.158 224 I CB 1.398 39.502 38.000 0.173 0.000 1.315 224 I HN 0.692 nan 8.210 nan 0.000 0.451 225 E N 6.907 127.230 120.200 0.206 0.000 2.113 225 E HA 0.495 4.845 4.350 -0.000 0.000 0.273 225 E C -0.673 176.180 176.600 0.421 0.000 0.924 225 E CA -0.532 56.044 56.400 0.293 0.000 0.764 225 E CB 2.367 32.131 29.700 0.108 0.000 1.104 225 E HN 0.438 nan 8.360 nan 0.000 0.406 226 I N 2.807 123.616 120.570 0.397 0.000 2.339 226 I HA 0.315 4.485 4.170 -0.000 0.000 0.290 226 I C 0.737 176.853 176.117 -0.001 0.000 0.994 226 I CA -0.733 60.703 61.300 0.227 0.000 1.191 226 I CB 1.408 39.479 38.000 0.118 0.000 1.343 226 I HN 0.111 nan 8.210 nan 0.000 0.458 227 R N 4.201 124.531 120.500 -0.284 0.000 2.522 227 R HA -0.020 4.320 4.340 -0.000 0.000 0.284 227 R C 1.198 177.239 176.300 -0.430 0.000 1.032 227 R CA -0.050 55.499 56.100 -0.917 0.000 1.049 227 R CB 0.496 30.407 30.300 -0.649 0.000 0.956 227 R HN 0.736 nan 8.270 nan 0.000 0.422 228 N N 2.676 121.124 118.700 -0.420 0.000 2.494 228 N HA -0.174 4.566 4.740 -0.000 0.000 0.182 228 N C 0.580 175.993 175.510 -0.161 0.000 1.076 228 N CA 1.076 53.987 53.050 -0.232 0.000 0.908 228 N CB 0.056 38.415 38.487 -0.213 0.000 0.967 228 N HN 0.668 nan 8.380 nan 0.000 0.449 229 D N 0.592 120.899 120.400 -0.155 0.000 2.347 229 D HA -0.111 4.529 4.640 -0.000 0.000 0.215 229 D C 1.287 177.542 176.300 -0.073 0.000 0.976 229 D CA 0.356 54.303 54.000 -0.088 0.000 0.884 229 D CB -0.264 40.502 40.800 -0.057 0.000 0.915 229 D HN 0.385 nan 8.370 nan 0.000 0.526 230 L N 0.389 121.559 121.223 -0.088 0.000 2.592 230 L HA 0.244 4.584 4.340 -0.000 0.000 0.227 230 L C 1.315 178.153 176.870 -0.053 0.000 1.127 230 L CA 0.143 54.944 54.840 -0.066 0.000 0.884 230 L CB -0.112 41.905 42.059 -0.069 0.000 1.065 230 L HN 0.072 nan 8.230 nan 0.000 0.457 231 I N -4.861 115.674 120.570 -0.059 0.000 3.171 231 I HA 0.396 4.566 4.170 -0.000 0.000 0.329 231 I C 1.373 177.463 176.117 -0.046 0.000 1.522 231 I CA -0.234 61.039 61.300 -0.046 0.000 0.948 231 I CB 0.310 38.282 38.000 -0.047 0.000 1.527 231 I HN -0.116 nan 8.210 nan 0.000 0.547 232 A N 1.846 124.643 122.820 -0.038 0.000 2.067 232 A HA 0.014 4.334 4.320 -0.000 0.000 0.219 232 A C 0.833 178.413 177.584 -0.006 0.000 1.158 232 A CA 1.627 53.650 52.037 -0.023 0.000 0.661 232 A CB -0.569 18.419 19.000 -0.020 0.000 0.801 232 A HN 0.819 nan 8.150 nan 0.000 0.452 233 N N -2.873 115.822 118.700 -0.008 0.000 2.647 233 N HA 0.320 5.060 4.740 -0.000 0.000 0.266 233 N C -0.029 175.480 175.510 -0.002 0.000 1.373 233 N CA -0.387 52.664 53.050 0.001 0.000 0.807 233 N CB 0.470 38.957 38.487 -0.000 0.000 1.513 233 N HN 0.016 nan 8.380 nan 0.000 0.505 234 E N -0.476 119.725 120.200 0.002 0.000 2.085 234 E HA -0.139 4.211 4.350 -0.000 0.000 0.194 234 E C 1.632 178.230 176.600 -0.004 0.000 0.994 234 E CA 1.542 57.941 56.400 -0.001 0.000 0.801 234 E CB -0.431 29.269 29.700 -0.001 0.000 0.743 234 E HN 0.756 nan 8.360 nan 0.000 0.453 235 G N 1.381 110.178 108.800 -0.004 0.000 2.421 235 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.216 235 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.216 235 G C 1.338 176.236 174.900 -0.003 0.000 1.171 235 G CA 0.647 45.745 45.100 -0.004 0.000 0.775 235 G HN 0.203 nan 8.290 nan 0.000 0.543 236 E N 0.147 120.343 120.200 -0.006 0.000 2.077 236 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 236 E C 2.677 179.276 176.600 -0.001 0.000 0.989 236 E CA 1.012 57.407 56.400 -0.008 0.000 0.800 236 E CB -0.128 29.562 29.700 -0.017 0.000 0.746 236 E HN 0.535 nan 8.360 nan 0.000 0.452 237 Q N 0.281 120.079 119.800 -0.002 0.000 2.061 237 Q HA -0.193 4.147 4.340 -0.000 0.000 0.204 237 Q C 2.231 178.239 176.000 0.013 0.000 0.984 237 Q CA 1.655 57.459 55.803 0.003 0.000 0.846 237 Q CB -0.225 28.511 28.738 -0.004 0.000 0.902 237 Q HN 0.251 nan 8.270 nan 0.000 0.421 238 A N 0.859 123.682 122.820 0.006 0.000 1.902 238 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 238 A C 2.266 179.864 177.584 0.023 0.000 1.181 238 A CA 1.630 53.670 52.037 0.005 0.000 0.623 238 A CB -0.849 18.148 19.000 -0.005 0.000 0.818 238 A HN 0.417 nan 8.150 nan 0.000 0.443 239 A N -0.018 122.818 122.820 0.027 0.000 1.877 239 A HA -0.050 4.270 4.320 -0.000 0.000 0.216 239 A C 2.023 179.660 177.584 0.089 0.000 1.186 239 A CA 1.615 53.679 52.037 0.045 0.000 0.620 239 A CB -0.484 18.529 19.000 0.022 0.000 0.822 239 A HN 0.391 nan 8.150 nan 0.000 0.443 240 I N 0.028 120.643 120.570 0.076 0.000 2.226 240 I HA -0.225 3.945 4.170 -0.000 0.000 0.245 240 I C 2.933 179.164 176.117 0.191 0.000 1.100 240 I CA 1.432 62.810 61.300 0.130 0.000 1.374 240 I CB -1.573 36.472 38.000 0.075 0.000 1.057 240 I HN 0.372 nan 8.210 nan 0.000 0.413 241 A N 0.947 123.838 122.820 0.119 0.000 1.902 241 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 241 A C 2.520 180.171 177.584 0.112 0.000 1.181 241 A CA 1.818 53.920 52.037 0.108 0.000 0.623 241 A CB -1.335 17.693 19.000 0.046 0.000 0.818 241 A HN 0.417 nan 8.150 nan 0.000 0.443 242 G N -0.826 108.030 108.800 0.093 0.000 2.491 242 G HA2 -0.303 3.656 3.960 -0.000 0.000 0.218 242 G HA3 -0.303 3.656 3.960 -0.000 0.000 0.218 242 G C 1.488 176.480 174.900 0.153 0.000 1.180 242 G CA 1.296 46.456 45.100 0.099 0.000 0.774 242 G HN 0.552 nan 8.290 nan 0.000 0.562 243 F N 1.309 121.290 119.950 0.052 0.000 2.091 243 F HA -0.068 4.460 4.527 0.000 0.000 0.299 243 F C 2.435 178.280 175.800 0.075 0.000 1.103 243 F CA 1.561 59.593 58.000 0.054 0.000 1.228 243 F CB -0.241 38.787 39.000 0.047 0.000 0.984 243 F HN 0.074 nan 8.300 nan 0.000 0.477 244 L N -0.691 120.589 121.223 0.094 0.000 2.109 244 L HA -0.189 4.151 4.340 -0.000 0.000 0.207 244 L C 2.506 179.418 176.870 0.070 0.000 1.086 244 L CA 1.495 56.355 54.840 0.032 0.000 0.760 244 L CB -1.071 41.113 42.059 0.209 0.000 0.910 244 L HN 0.252 nan 8.230 nan 0.000 0.437 245 H N 0.354 119.419 119.070 -0.008 0.000 2.321 245 H HA -0.158 4.398 4.556 -0.000 0.000 0.300 245 H C 2.173 177.432 175.328 -0.114 0.000 1.087 245 H CA 1.739 57.704 56.048 -0.138 0.000 1.319 245 H CB 0.222 29.772 29.762 -0.354 0.000 1.379 245 H HN 0.148 nan 8.280 nan 0.000 0.501 246 E N 0.194 120.263 120.200 -0.218 0.000 2.047 246 E HA -0.131 4.219 4.350 -0.000 0.000 0.191 246 E C 2.425 178.882 176.600 -0.239 0.000 0.987 246 E CA 0.891 57.145 56.400 -0.244 0.000 0.799 246 E CB -0.687 28.931 29.700 -0.135 0.000 0.752 246 E HN 0.403 nan 8.360 nan 0.000 0.449 247 L N 0.690 121.724 121.223 -0.314 0.000 1.994 247 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 247 L C 2.507 179.290 176.870 -0.145 0.000 1.071 247 L CA 1.879 56.536 54.840 -0.305 0.000 0.745 247 L CB -0.539 41.197 42.059 -0.539 0.000 0.892 247 L HN 0.134 nan 8.230 nan 0.000 0.431 248 M N -1.442 118.121 119.600 -0.061 0.000 2.156 248 M HA -0.038 4.442 4.480 -0.000 0.000 0.264 248 M C 2.009 178.335 176.300 0.043 0.000 1.067 248 M CA 1.839 57.154 55.300 0.025 0.000 1.131 248 M CB -0.541 32.125 32.600 0.109 0.000 1.368 248 M HN 0.327 nan 8.290 nan 0.000 0.416 249 G N 0.605 109.429 108.800 0.040 0.000 2.421 249 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.216 249 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.216 249 G C 1.559 176.431 174.900 -0.047 0.000 1.171 249 G CA 0.912 46.006 45.100 -0.010 0.000 0.775 249 G HN 0.445 nan 8.290 nan 0.000 0.543 250 K N 0.569 120.918 120.400 -0.086 0.000 2.097 250 K HA 0.058 4.378 4.320 -0.000 0.000 0.205 250 K C 2.980 179.555 176.600 -0.042 0.000 1.050 250 K CA 0.846 57.095 56.287 -0.062 0.000 0.938 250 K CB -0.240 32.217 32.500 -0.073 0.000 0.718 250 K HN 0.263 nan 8.250 nan 0.000 0.442 251 A N 1.754 124.548 122.820 -0.044 0.000 1.892 251 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 251 A C 2.165 179.733 177.584 -0.026 0.000 1.188 251 A CA 1.458 53.474 52.037 -0.035 0.000 0.631 251 A CB -0.756 18.223 19.000 -0.036 0.000 0.822 251 A HN 0.175 nan 8.150 nan 0.000 0.447 252 L N -0.797 120.414 121.223 -0.020 0.000 2.046 252 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 252 L C 2.912 179.775 176.870 -0.010 0.000 1.077 252 L CA 1.437 56.268 54.840 -0.016 0.000 0.747 252 L CB -0.378 41.676 42.059 -0.007 0.000 0.896 252 L HN 0.346 nan 8.230 nan 0.000 0.432 253 S N -0.453 115.242 115.700 -0.008 0.000 2.368 253 S HA -0.188 4.282 4.470 -0.000 0.000 0.225 253 S C 2.175 176.768 174.600 -0.011 0.000 1.030 253 S CA 1.630 59.825 58.200 -0.007 0.000 0.999 253 S CB -0.215 62.979 63.200 -0.010 0.000 0.844 253 S HN 0.635 nan 8.310 nan 0.000 0.459 254 S N 1.217 116.907 115.700 -0.016 0.000 2.428 254 S HA 0.087 4.557 4.470 -0.000 0.000 0.230 254 S C 1.685 176.276 174.600 -0.016 0.000 1.014 254 S CA 0.602 58.792 58.200 -0.016 0.000 0.957 254 S CB -0.572 62.617 63.200 -0.018 0.000 0.784 254 S HN 0.496 nan 8.310 nan 0.000 0.499 255 I N 1.040 121.599 120.570 -0.018 0.000 2.761 255 I HA 0.092 4.261 4.170 -0.000 0.000 0.261 255 I C 1.190 177.298 176.117 -0.015 0.000 1.198 255 I CA 0.708 61.997 61.300 -0.018 0.000 1.482 255 I CB -0.191 37.795 38.000 -0.023 0.000 1.100 255 I HN 0.474 nan 8.210 nan 0.000 0.445 256 E N 0.000 120.193 120.200 -0.012 0.000 2.725 256 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 256 E CA 0.000 56.395 56.400 -0.009 0.000 0.976 256 E CB 0.000 29.695 29.700 -0.009 0.000 0.812 256 E HN 0.000 nan 8.360 nan 0.000 0.440