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 1lf4_1_A DATA FIRST_RESID -1 DATA SEQUENCE LGSSNDNIEL VDFQNIMFYG DAEVGDNQQP FTFILDTGSA NLWVPSVKcT DATA SEQUENCE TAGcLTKHLY DSSKSRTYEK DGTKVEMNYV SGTVSGFFSK DLVTVGNLSL DATA SEQUENCE PYKFIEVIDT NGFEPTYTAS TFDGILGLGW KDLSIGSVDP IVVELKNQNK DATA SEQUENCE IENALFTFYL PVHDKHTGFL TIGGIEERFY EGPLTYEKLN HDLYWQITLD DATA SEQUENCE AHVGNIMLEK ANCIVDSGTS AITVPTDFLN KMLQNLDVIX XXXXXFYVTL DATA SEQUENCE cNNSKLPTFE FTSENGKYTL EPEYYLQHIE DVGPGLcMLN IIGLDFPVPT DATA SEQUENCE FILGDPFMRK YFTVFDYDNH SVGIALAKKN L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 L HA 0.000 nan 4.340 nan 0.000 0.249 -1 L C 0.000 176.859 176.870 -0.019 0.000 1.165 -1 L CA 0.000 54.834 54.840 -0.011 0.000 0.813 -1 L CB 0.000 42.053 42.059 -0.010 0.000 0.961 0 G N 2.906 111.694 108.800 -0.021 0.000 5.229 0 G HA2 -0.322 3.656 3.960 0.030 0.000 0.250 0 G HA3 -0.322 3.656 3.960 0.030 0.000 0.250 0 G C 0.414 175.295 174.900 -0.032 0.000 1.380 0 G CA 0.233 45.315 45.100 -0.030 0.000 0.933 0 G HN 0.972 nan 8.290 nan 0.000 0.731 1 S N 2.088 117.767 115.700 -0.035 0.000 2.560 1 S HA 0.381 4.870 4.470 0.030 0.000 0.323 1 S C 1.476 176.068 174.600 -0.012 0.000 1.191 1 S CA 0.839 59.019 58.200 -0.034 0.000 1.231 1 S CB 0.791 63.969 63.200 -0.037 0.000 1.224 1 S HN 1.380 nan 8.310 nan 0.000 0.545 2 S N 2.391 118.087 115.700 -0.007 0.000 2.593 2 S HA 0.079 4.567 4.470 0.030 0.000 0.217 2 S C 0.277 174.889 174.600 0.019 0.000 0.966 2 S CA -0.353 57.851 58.200 0.006 0.000 0.914 2 S CB -0.137 63.067 63.200 0.007 0.000 0.776 2 S HN 0.663 nan 8.310 nan 0.000 0.523 3 N N 1.256 119.971 118.700 0.025 0.000 2.459 3 N HA 0.426 5.184 4.740 0.030 0.000 0.288 3 N C -1.578 173.960 175.510 0.046 0.000 1.186 3 N CA -0.792 52.286 53.050 0.046 0.000 0.917 3 N CB 0.724 39.255 38.487 0.073 0.000 1.219 3 N HN -0.006 nan 8.380 nan 0.000 0.525 4 D N 0.471 120.903 120.400 0.053 0.000 2.396 4 D HA 0.157 4.815 4.640 0.030 0.000 0.225 4 D C -1.106 175.244 176.300 0.084 0.000 1.121 4 D CA -0.302 53.729 54.000 0.052 0.000 0.853 4 D CB 0.103 40.919 40.800 0.026 0.000 1.043 4 D HN 0.321 nan 8.370 nan 0.000 0.500 5 N N 3.991 122.758 118.700 0.112 0.000 2.419 5 N HA 0.320 5.078 4.740 0.030 0.000 0.277 5 N C -0.713 174.952 175.510 0.257 0.000 1.006 5 N CA -0.478 52.692 53.050 0.201 0.000 0.923 5 N CB 1.658 40.245 38.487 0.168 0.000 1.140 5 N HN 0.344 nan 8.380 nan 0.000 0.488 6 I N 1.266 122.008 120.570 0.287 0.000 2.382 6 I HA 0.128 4.316 4.170 0.030 0.000 0.286 6 I C 0.621 176.868 176.117 0.217 0.000 1.002 6 I CA -0.544 60.885 61.300 0.216 0.000 1.135 6 I CB 1.450 39.520 38.000 0.116 0.000 1.288 6 I HN 0.392 nan 8.210 nan 0.000 0.448 7 E N 6.300 126.566 120.200 0.109 0.000 2.392 7 E HA 0.366 4.735 4.350 0.030 0.000 0.264 7 E C -1.225 175.316 176.600 -0.099 0.000 1.024 7 E CA -0.182 56.068 56.400 -0.251 0.000 0.903 7 E CB 0.697 30.277 29.700 -0.200 0.000 0.963 7 E HN 0.480 nan 8.360 nan 0.000 0.432 8 L N 4.655 125.776 121.223 -0.171 0.000 2.346 8 L HA 0.489 4.847 4.340 0.030 0.000 0.276 8 L C -0.580 176.307 176.870 0.028 0.000 1.006 8 L CA -1.245 53.621 54.840 0.043 0.000 0.817 8 L CB 1.615 43.718 42.059 0.074 0.000 1.272 8 L HN 0.396 nan 8.230 nan 0.000 0.421 9 V N -1.632 118.361 119.914 0.133 0.000 2.555 9 V HA 0.481 4.619 4.120 0.030 0.000 0.302 9 V C -0.470 175.697 176.094 0.122 0.000 1.038 9 V CA -0.719 61.646 62.300 0.109 0.000 0.887 9 V CB 1.925 33.838 31.823 0.151 0.000 0.991 9 V HN 0.824 nan 8.190 nan 0.000 0.434 10 D N 2.898 123.342 120.400 0.073 0.000 2.313 10 D HA 0.263 4.921 4.640 0.030 0.000 0.247 10 D C -1.514 174.871 176.300 0.142 0.000 1.094 10 D CA -0.296 53.757 54.000 0.088 0.000 0.925 10 D CB 1.678 42.508 40.800 0.050 0.000 1.188 10 D HN 0.638 nan 8.370 nan 0.000 0.430 11 F N 2.604 122.521 119.950 -0.054 0.000 2.610 11 F HA 0.162 4.707 4.527 0.030 0.000 0.355 11 F C 0.295 176.119 175.800 0.041 0.000 1.140 11 F CA -0.402 57.586 58.000 -0.020 0.000 1.037 11 F CB 0.613 39.506 39.000 -0.178 0.000 1.287 11 F HN 0.540 nan 8.300 nan 0.000 0.457 12 Q N 3.561 123.281 119.800 -0.133 0.000 2.437 12 Q HA -0.392 3.966 4.340 0.030 0.000 0.274 12 Q C 0.545 176.506 176.000 -0.064 0.000 1.165 12 Q CA 1.182 56.914 55.803 -0.117 0.000 0.925 12 Q CB -1.428 27.173 28.738 -0.229 0.000 1.327 12 Q HN 0.887 nan 8.270 nan 0.000 0.505 13 N N -0.870 117.856 118.700 0.045 0.000 2.708 13 N HA -0.247 4.512 4.740 0.030 0.000 0.251 13 N C 0.282 175.822 175.510 0.050 0.000 1.123 13 N CA 1.651 54.711 53.050 0.016 0.000 0.739 13 N CB -0.834 37.560 38.487 -0.156 0.000 1.113 13 N HN 0.785 nan 8.380 nan 0.000 0.561 14 I N -5.846 114.784 120.570 0.101 0.000 4.471 14 I HA 0.387 4.575 4.170 0.030 0.000 0.326 14 I C 0.490 176.657 176.117 0.083 0.000 1.300 14 I CA -0.200 61.165 61.300 0.109 0.000 1.237 14 I CB 0.186 38.269 38.000 0.138 0.000 1.195 14 I HN -0.011 nan 8.210 nan 0.000 0.427 15 M N 1.067 120.707 119.600 0.067 0.000 2.683 15 M HA 0.537 5.035 4.480 0.030 0.000 0.274 15 M C -1.752 174.437 176.300 -0.186 0.000 1.272 15 M CA -0.752 54.458 55.300 -0.151 0.000 0.833 15 M CB 3.263 35.668 32.600 -0.324 0.000 1.708 15 M HN 0.137 nan 8.290 nan 0.000 0.463 16 F N -0.629 119.045 119.950 -0.461 0.000 2.619 16 F HA 0.813 5.357 4.527 0.029 0.000 0.308 16 F C -2.161 173.386 175.800 -0.422 0.000 1.097 16 F CA -1.055 56.697 58.000 -0.413 0.000 0.953 16 F CB 0.938 39.826 39.000 -0.187 0.000 1.287 16 F HN 0.481 nan 8.300 nan 0.000 0.446 17 Y N 0.745 121.162 120.300 0.195 0.000 2.598 17 Y HA 0.853 5.421 4.550 0.029 0.000 0.340 17 Y C 0.348 176.370 175.900 0.203 0.000 1.038 17 Y CA -1.570 56.587 58.100 0.094 0.000 1.100 17 Y CB 2.670 41.169 38.460 0.064 0.000 1.281 17 Y HN 1.022 nan 8.280 nan 0.000 0.488 18 G N 0.431 109.449 108.800 0.364 0.000 2.667 18 G HA2 0.486 4.464 3.960 0.030 0.000 0.298 18 G HA3 0.486 4.464 3.960 0.030 0.000 0.298 18 G C -1.992 173.067 174.900 0.264 0.000 1.377 18 G CA -0.706 44.561 45.100 0.279 0.000 0.964 18 G HN 0.431 nan 8.290 nan 0.000 0.493 19 D N -0.127 120.394 120.400 0.202 0.000 2.217 19 D HA 0.766 5.424 4.640 0.030 0.000 0.248 19 D C 0.202 176.638 176.300 0.226 0.000 1.008 19 D CA 0.144 54.263 54.000 0.199 0.000 0.914 19 D CB 2.140 42.993 40.800 0.089 0.000 1.182 19 D HN 0.702 nan 8.370 nan 0.000 0.451 20 A N 1.097 124.112 122.820 0.325 0.000 2.599 20 A HA 0.645 4.984 4.320 0.030 0.000 0.290 20 A C -1.293 176.482 177.584 0.317 0.000 1.101 20 A CA -0.732 51.453 52.037 0.246 0.000 0.674 20 A CB 1.396 20.458 19.000 0.103 0.000 1.277 20 A HN 0.386 nan 8.150 nan 0.000 0.419 21 E N -0.918 119.402 120.200 0.200 0.000 2.336 21 E HA 0.704 5.072 4.350 0.030 0.000 0.267 21 E C -1.244 175.466 176.600 0.183 0.000 0.906 21 E CA -0.664 55.872 56.400 0.226 0.000 0.781 21 E CB 2.269 32.033 29.700 0.107 0.000 1.261 21 E HN 0.501 nan 8.360 nan 0.000 0.436 22 V N 0.794 120.865 119.914 0.262 0.000 2.709 22 V HA 0.912 5.051 4.120 0.030 0.000 0.308 22 V C 0.047 176.288 176.094 0.245 0.000 1.062 22 V CA -0.152 62.196 62.300 0.080 0.000 0.901 22 V CB 1.533 33.179 31.823 -0.296 0.000 1.003 22 V HN 0.858 nan 8.190 nan 0.000 0.425 23 G N 2.703 111.642 108.800 0.232 0.000 2.650 23 G HA2 -0.109 3.869 3.960 0.030 0.000 0.686 23 G HA3 -0.109 3.869 3.960 0.030 0.000 0.686 23 G C 0.114 175.133 174.900 0.199 0.000 1.205 23 G CA 0.063 45.351 45.100 0.314 0.000 0.781 23 G HN 0.781 nan 8.290 nan 0.000 0.648 24 D N -0.028 120.483 120.400 0.185 0.000 2.218 24 D HA -0.104 4.555 4.640 0.030 0.000 0.204 24 D C 1.911 178.271 176.300 0.099 0.000 0.976 24 D CA 1.493 55.571 54.000 0.129 0.000 0.853 24 D CB 0.015 40.889 40.800 0.124 0.000 0.939 24 D HN 0.663 nan 8.370 nan 0.000 0.481 25 N N -0.385 118.377 118.700 0.103 0.000 2.314 25 N HA -0.044 4.714 4.740 0.030 0.000 0.200 25 N C -0.345 175.200 175.510 0.058 0.000 1.135 25 N CA -0.207 52.884 53.050 0.069 0.000 0.835 25 N CB 0.298 38.818 38.487 0.056 0.000 0.989 25 N HN -0.162 nan 8.380 nan 0.000 0.478 26 Q N 0.390 120.238 119.800 0.079 0.000 2.459 26 Q HA -0.203 4.155 4.340 0.030 0.000 0.322 26 Q C -1.031 174.984 176.000 0.026 0.000 1.427 26 Q CA 0.853 56.693 55.803 0.061 0.000 0.861 26 Q CB -2.104 26.653 28.738 0.032 0.000 1.137 26 Q HN 0.721 nan 8.270 nan 0.000 0.394 27 Q N 1.883 121.724 119.800 0.067 0.000 2.289 27 Q HA 0.223 4.581 4.340 0.030 0.000 0.273 27 Q C -1.815 174.021 176.000 -0.272 0.000 1.029 27 Q CA -1.123 54.637 55.803 -0.071 0.000 0.896 27 Q CB 0.521 29.315 28.738 0.094 0.000 1.182 27 Q HN 0.185 nan 8.270 nan 0.000 0.385 28 P HA 0.218 nan 4.420 nan 0.000 0.279 28 P C -1.115 175.542 177.300 -1.070 0.000 1.239 28 P CA 0.017 62.781 63.100 -0.560 0.000 0.789 28 P CB 0.668 32.082 31.700 -0.476 0.000 0.933 29 F N -0.820 118.954 119.950 -0.295 0.000 2.631 29 F HA 0.340 4.885 4.527 0.030 0.000 0.308 29 F C 0.292 175.794 175.800 -0.497 0.000 1.097 29 F CA -0.441 57.285 58.000 -0.457 0.000 0.952 29 F CB 1.900 40.503 39.000 -0.661 0.000 1.307 29 F HN 0.047 nan 8.300 nan 0.000 0.450 30 T N 2.489 116.842 114.554 -0.336 0.000 2.794 30 T HA 0.661 5.030 4.350 0.030 0.000 0.280 30 T C -1.168 173.244 174.700 -0.481 0.000 0.987 30 T CA -0.322 61.613 62.100 -0.275 0.000 0.993 30 T CB 0.389 69.119 68.868 -0.230 0.000 0.939 30 T HN 0.227 nan 8.240 nan 0.000 0.449 31 F N 1.553 121.475 119.950 -0.047 0.000 2.546 31 F HA 0.584 5.131 4.527 0.033 0.000 0.320 31 F C 0.272 176.027 175.800 -0.074 0.000 1.076 31 F CA -1.236 56.701 58.000 -0.105 0.000 0.928 31 F CB 1.219 40.141 39.000 -0.130 0.000 1.189 31 F HN 0.348 nan 8.300 nan 0.000 0.465 32 I N 3.244 123.808 120.570 -0.011 0.000 2.428 32 I HA 0.222 4.410 4.170 0.030 0.000 0.289 32 I C -0.730 175.289 176.117 -0.163 0.000 1.019 32 I CA -0.390 60.788 61.300 -0.205 0.000 1.351 32 I CB 0.937 38.636 38.000 -0.502 0.000 1.412 32 I HN 0.316 nan 8.210 nan 0.000 0.513 33 L N 6.075 127.155 121.223 -0.237 0.000 2.277 33 L HA 0.330 4.689 4.340 0.030 0.000 0.284 33 L C -0.700 176.105 176.870 -0.109 0.000 1.028 33 L CA -0.392 54.407 54.840 -0.069 0.000 0.835 33 L CB 0.870 43.069 42.059 0.234 0.000 1.215 33 L HN 0.480 nan 8.230 nan 0.000 0.425 34 D N 1.477 121.841 120.400 -0.060 0.000 2.460 34 D HA 0.128 4.786 4.640 0.030 0.000 0.232 34 D C 1.246 177.595 176.300 0.081 0.000 1.079 34 D CA -0.359 53.642 54.000 0.001 0.000 0.864 34 D CB 1.518 42.350 40.800 0.053 0.000 1.048 34 D HN 0.562 nan 8.370 nan 0.000 0.523 35 T N -0.101 114.513 114.554 0.100 0.000 3.072 35 T HA 0.033 4.401 4.350 0.030 0.000 0.266 35 T C 1.650 176.568 174.700 0.362 0.000 1.127 35 T CA 0.516 62.745 62.100 0.214 0.000 1.107 35 T CB 0.068 68.958 68.868 0.036 0.000 0.910 35 T HN 0.310 nan 8.240 nan 0.000 0.513 36 G N 0.971 109.928 108.800 0.263 0.000 3.042 36 G HA2 0.375 4.353 3.960 0.030 0.000 0.212 36 G HA3 0.375 4.353 3.960 0.030 0.000 0.212 36 G C 0.422 175.408 174.900 0.142 0.000 1.166 36 G CA 0.151 45.410 45.100 0.266 0.000 0.767 36 G HN 0.759 nan 8.290 nan 0.000 0.546 37 S N -2.211 113.577 115.700 0.146 0.000 2.661 37 S HA 0.721 5.210 4.470 0.030 0.000 0.285 37 S C -0.096 174.569 174.600 0.108 0.000 1.138 37 S CA -0.126 58.135 58.200 0.102 0.000 0.855 37 S CB 2.033 65.356 63.200 0.204 0.000 1.136 37 S HN 0.577 nan 8.310 nan 0.000 0.484 38 A N 0.632 123.506 122.820 0.091 0.000 2.609 38 A HA 0.457 4.796 4.320 0.030 0.000 0.286 38 A C -0.031 177.638 177.584 0.141 0.000 1.138 38 A CA -0.508 51.595 52.037 0.110 0.000 0.960 38 A CB -0.338 18.715 19.000 0.088 0.000 1.208 38 A HN 0.665 nan 8.150 nan 0.000 0.541 39 N N -0.170 118.636 118.700 0.178 0.000 2.328 39 N HA 0.549 5.307 4.740 0.030 0.000 0.299 39 N C -1.609 174.055 175.510 0.257 0.000 1.179 39 N CA -0.440 52.749 53.050 0.233 0.000 0.793 39 N CB 2.338 40.974 38.487 0.248 0.000 1.366 39 N HN 0.245 nan 8.380 nan 0.000 0.493 40 L N 2.022 123.415 121.223 0.284 0.000 2.329 40 L HA 0.654 5.013 4.340 0.030 0.000 0.279 40 L C -1.155 175.916 176.870 0.334 0.000 1.014 40 L CA -0.549 54.401 54.840 0.184 0.000 0.814 40 L CB 0.893 43.041 42.059 0.148 0.000 1.257 40 L HN 0.549 nan 8.230 nan 0.000 0.424 41 W N 5.693 127.062 121.300 0.116 0.000 3.138 41 W HA 0.723 5.402 4.660 0.031 0.000 0.331 41 W C -2.024 174.529 176.519 0.057 0.000 1.166 41 W CA -1.094 56.308 57.345 0.094 0.000 1.212 41 W CB 0.864 30.338 29.460 0.024 0.000 1.399 41 W HN 0.619 nan 8.180 nan 0.000 0.514 42 V N -0.280 119.805 119.914 0.285 0.000 2.925 42 V HA 0.682 4.820 4.120 0.030 0.000 0.311 42 V C -2.618 173.612 176.094 0.228 0.000 1.104 42 V CA -2.800 59.470 62.300 -0.050 0.000 0.954 42 V CB 2.095 33.463 31.823 -0.759 0.000 1.022 42 V HN 0.398 nan 8.190 nan 0.000 0.427 43 P HA 0.223 nan 4.420 nan 0.000 0.276 43 P C -0.154 177.299 177.300 0.255 0.000 1.230 43 P CA 0.340 63.615 63.100 0.293 0.000 0.776 43 P CB 1.599 33.527 31.700 0.379 0.000 0.888 44 S N 1.378 117.192 115.700 0.189 0.000 2.632 44 S HA 0.163 4.652 4.470 0.030 0.000 0.271 44 S C 1.558 176.249 174.600 0.152 0.000 1.260 44 S CA -0.699 57.619 58.200 0.197 0.000 1.010 44 S CB 0.345 63.614 63.200 0.115 0.000 0.965 44 S HN 0.318 nan 8.310 nan 0.000 0.534 45 V N 2.166 122.148 119.914 0.112 0.000 3.078 45 V HA 0.087 4.225 4.120 0.030 0.000 0.265 45 V C 1.570 177.701 176.094 0.062 0.000 1.122 45 V CA 1.338 63.680 62.300 0.071 0.000 1.141 45 V CB -0.914 30.920 31.823 0.018 0.000 0.735 45 V HN 0.806 nan 8.190 nan 0.000 0.498 46 K N -0.232 120.215 120.400 0.079 0.000 2.444 46 K HA 0.199 4.537 4.320 0.030 0.000 0.193 46 K C 0.828 177.474 176.600 0.076 0.000 1.024 46 K CA 0.367 56.704 56.287 0.084 0.000 1.077 46 K CB 0.131 32.711 32.500 0.132 0.000 0.833 46 K HN 0.608 nan 8.250 nan 0.000 0.517 47 c N 2.383 121.027 118.600 0.073 0.000 2.482 47 c HA 0.164 4.752 4.570 0.030 0.000 0.378 47 c C 1.364 175.489 174.090 0.059 0.000 1.284 47 c CA -0.258 56.108 56.329 0.061 0.000 1.826 47 c CB -0.543 42.011 42.510 0.075 0.000 2.473 47 c HN 0.499 nan 8.230 nan 0.000 0.562 48 T N 1.673 116.254 114.554 0.046 0.000 3.293 48 T HA 0.251 4.620 4.350 0.030 0.000 0.276 48 T C 0.310 175.032 174.700 0.036 0.000 1.003 48 T CA -0.018 62.105 62.100 0.038 0.000 0.916 48 T CB -0.570 68.316 68.868 0.030 0.000 1.134 48 T HN 0.860 nan 8.240 nan 0.000 0.530 49 T N -1.388 113.195 114.554 0.048 0.000 2.899 49 T HA 0.708 5.077 4.350 0.030 0.000 0.284 49 T C 1.762 176.496 174.700 0.055 0.000 1.004 49 T CA -0.289 61.842 62.100 0.051 0.000 1.043 49 T CB 1.397 70.303 68.868 0.063 0.000 1.013 49 T HN 0.165 nan 8.240 nan 0.000 0.518 50 A N 1.457 124.304 122.820 0.044 0.000 1.940 50 A HA 0.127 4.465 4.320 0.030 0.000 0.219 50 A C 2.441 180.043 177.584 0.029 0.000 1.176 50 A CA 1.769 53.823 52.037 0.028 0.000 0.631 50 A CB -1.659 17.352 19.000 0.018 0.000 0.814 50 A HN 1.100 nan 8.150 nan 0.000 0.446 51 G N -1.074 107.775 108.800 0.082 0.000 2.442 51 G HA2 -0.259 3.719 3.960 0.030 0.000 0.219 51 G HA3 -0.259 3.719 3.960 0.030 0.000 0.219 51 G C 1.492 176.413 174.900 0.036 0.000 1.141 51 G CA 1.300 46.456 45.100 0.092 0.000 0.763 51 G HN 0.528 nan 8.290 nan 0.000 0.554 52 c N 0.456 119.140 118.600 0.140 0.000 2.448 52 c HA 0.189 4.778 4.570 0.030 0.000 0.280 52 c C 2.725 176.824 174.090 0.015 0.000 1.398 52 c CA -0.018 56.385 56.329 0.123 0.000 1.774 52 c CB -0.925 41.678 42.510 0.156 0.000 1.888 52 c HN 0.423 nan 8.230 nan 0.000 0.519 53 L N 1.096 122.313 121.223 -0.010 0.000 2.353 53 L HA -0.080 4.279 4.340 0.030 0.000 0.220 53 L C 2.362 179.182 176.870 -0.082 0.000 1.133 53 L CA 1.810 56.629 54.840 -0.034 0.000 0.798 53 L CB -0.869 41.175 42.059 -0.026 0.000 0.922 53 L HN 0.559 nan 8.230 nan 0.000 0.445 54 T N -4.948 109.528 114.554 -0.130 0.000 3.054 54 T HA 0.167 4.535 4.350 0.030 0.000 0.255 54 T C 0.722 175.259 174.700 -0.271 0.000 1.035 54 T CA -0.460 61.528 62.100 -0.187 0.000 0.941 54 T CB 0.346 69.096 68.868 -0.197 0.000 1.026 54 T HN -0.075 nan 8.240 nan 0.000 0.533 55 K N 1.352 121.608 120.400 -0.240 0.000 2.168 55 K HA 0.426 4.764 4.320 0.030 0.000 0.239 55 K C -0.787 175.678 176.600 -0.225 0.000 0.999 55 K CA -0.707 55.419 56.287 -0.267 0.000 0.900 55 K CB 0.696 33.111 32.500 -0.141 0.000 1.111 55 K HN 0.374 nan 8.250 nan 0.000 0.452 56 H N 0.294 119.333 119.070 -0.053 0.000 2.690 56 H HA 0.285 4.859 4.556 0.031 0.000 0.314 56 H C -0.216 175.209 175.328 0.162 0.000 1.069 56 H CA -0.094 55.904 56.048 -0.082 0.000 1.436 56 H CB 0.470 30.047 29.762 -0.309 0.000 1.462 56 H HN 0.107 nan 8.280 nan 0.000 0.511 57 L N 2.990 124.372 121.223 0.264 0.000 2.330 57 L HA 0.315 4.673 4.340 0.030 0.000 0.271 57 L C -0.651 176.524 176.870 0.508 0.000 1.013 57 L CA -1.144 53.930 54.840 0.389 0.000 0.816 57 L CB 1.375 43.553 42.059 0.198 0.000 1.287 57 L HN 0.608 nan 8.230 nan 0.000 0.435 58 Y N 1.443 121.997 120.300 0.423 0.000 2.326 58 Y HA 0.248 4.817 4.550 0.032 0.000 0.337 58 Y C -0.539 175.472 175.900 0.186 0.000 1.023 58 Y CA -0.349 57.984 58.100 0.388 0.000 1.143 58 Y CB 1.111 39.721 38.460 0.250 0.000 1.183 58 Y HN 0.456 nan 8.280 nan 0.000 0.485 59 D N 4.125 124.260 120.400 -0.441 0.000 2.461 59 D HA 0.097 4.755 4.640 0.030 0.000 0.240 59 D C 0.689 176.522 176.300 -0.778 0.000 1.094 59 D CA -0.073 53.638 54.000 -0.483 0.000 0.868 59 D CB 1.309 41.995 40.800 -0.191 0.000 1.062 59 D HN 0.727 nan 8.370 nan 0.000 0.530 60 S N 1.580 116.658 115.700 -1.037 0.000 2.419 60 S HA -0.207 4.282 4.470 0.030 0.000 0.233 60 S C 1.814 176.149 174.600 -0.442 0.000 1.016 60 S CA 1.203 58.840 58.200 -0.938 0.000 0.974 60 S CB -0.317 61.963 63.200 -1.534 0.000 0.786 60 S HN 0.389 nan 8.310 nan 0.000 0.492 61 S N 1.198 116.725 115.700 -0.289 0.000 2.515 61 S HA 0.131 4.619 4.470 0.030 0.000 0.231 61 S C 1.397 175.972 174.600 -0.041 0.000 0.987 61 S CA 0.114 58.256 58.200 -0.097 0.000 0.936 61 S CB -0.229 62.931 63.200 -0.067 0.000 0.766 61 S HN 0.340 nan 8.310 nan 0.000 0.528 62 K N 1.411 121.770 120.400 -0.068 0.000 2.374 62 K HA 0.311 4.649 4.320 0.030 0.000 0.196 62 K C 0.202 176.825 176.600 0.038 0.000 1.023 62 K CA 0.071 56.350 56.287 -0.013 0.000 1.103 62 K CB 0.482 32.967 32.500 -0.025 0.000 0.848 62 K HN 0.363 nan 8.250 nan 0.000 0.528 63 S N 0.330 116.072 115.700 0.070 0.000 2.552 63 S HA 0.336 4.824 4.470 0.030 0.000 0.314 63 S C 0.812 175.524 174.600 0.187 0.000 1.099 63 S CA -0.630 57.661 58.200 0.152 0.000 1.070 63 S CB 1.164 64.512 63.200 0.247 0.000 0.998 63 S HN 0.077 nan 8.310 nan 0.000 0.474 64 R N 1.619 122.207 120.500 0.147 0.000 2.091 64 R HA -0.070 4.289 4.340 0.030 0.000 0.238 64 R C 2.039 178.434 176.300 0.158 0.000 1.136 64 R CA 2.146 58.326 56.100 0.133 0.000 0.959 64 R CB -0.540 29.817 30.300 0.096 0.000 0.856 64 R HN 0.813 nan 8.270 nan 0.000 0.437 65 T N -2.361 112.300 114.554 0.179 0.000 3.160 65 T HA -0.078 4.290 4.350 0.030 0.000 0.257 65 T C 0.378 175.221 174.700 0.239 0.000 1.147 65 T CA -0.130 62.077 62.100 0.177 0.000 1.064 65 T CB -0.353 68.614 68.868 0.165 0.000 0.949 65 T HN 0.163 nan 8.240 nan 0.000 0.526 66 Y N 2.838 123.243 120.300 0.175 0.000 2.620 66 Y HA 0.287 4.855 4.550 0.030 0.000 0.330 66 Y C 0.227 176.216 175.900 0.148 0.000 1.186 66 Y CA -1.384 56.846 58.100 0.216 0.000 1.467 66 Y CB 0.285 38.890 38.460 0.241 0.000 1.262 66 Y HN 0.269 nan 8.280 nan 0.000 0.550 67 E N 7.310 127.255 120.200 -0.424 0.000 2.186 67 E HA 0.194 4.562 4.350 0.030 0.000 0.255 67 E C -1.023 175.147 176.600 -0.716 0.000 0.881 67 E CA -0.907 55.205 56.400 -0.481 0.000 0.752 67 E CB 0.654 30.248 29.700 -0.176 0.000 1.176 67 E HN 0.732 nan 8.360 nan 0.000 0.421 68 K N 3.851 123.760 120.400 -0.820 0.000 2.436 68 K HA -0.060 4.278 4.320 0.030 0.000 0.275 68 K C -0.218 176.281 176.600 -0.169 0.000 0.999 68 K CA 0.464 56.486 56.287 -0.442 0.000 0.980 68 K CB 0.790 33.163 32.500 -0.211 0.000 0.919 68 K HN 0.588 nan 8.250 nan 0.000 0.484 69 D N 1.831 122.213 120.400 -0.030 0.000 3.118 69 D HA 0.093 4.752 4.640 0.030 0.000 0.222 69 D C 0.853 177.170 176.300 0.028 0.000 1.470 69 D CA 1.160 55.163 54.000 0.006 0.000 1.347 69 D CB 0.116 40.951 40.800 0.058 0.000 1.221 69 D HN 0.800 nan 8.370 nan 0.000 0.326 70 G N 0.714 109.573 108.800 0.099 0.000 2.179 70 G HA2 -0.237 3.742 3.960 0.030 0.000 0.260 70 G HA3 -0.237 3.742 3.960 0.030 0.000 0.260 70 G C 0.391 175.330 174.900 0.065 0.000 0.977 70 G CA 0.811 45.877 45.100 -0.057 0.000 0.641 70 G HN 0.463 nan 8.290 nan 0.000 0.533 71 T N 1.985 116.640 114.554 0.168 0.000 2.829 71 T HA 0.370 4.738 4.350 0.030 0.000 0.293 71 T C 0.758 175.561 174.700 0.171 0.000 0.970 71 T CA 0.454 62.662 62.100 0.179 0.000 1.168 71 T CB 0.783 69.817 68.868 0.276 0.000 0.911 71 T HN 0.321 nan 8.240 nan 0.000 0.535 72 K N 2.241 122.696 120.400 0.091 0.000 2.436 72 K HA 0.449 4.787 4.320 0.030 0.000 0.275 72 K C -0.334 176.238 176.600 -0.047 0.000 0.999 72 K CA -0.049 56.262 56.287 0.040 0.000 0.980 72 K CB 0.577 33.089 32.500 0.021 0.000 0.919 72 K HN 0.379 nan 8.250 nan 0.000 0.484 73 V N 2.086 121.902 119.914 -0.163 0.000 3.077 73 V HA 0.423 4.561 4.120 0.030 0.000 0.299 73 V C -1.955 173.979 176.094 -0.267 0.000 1.276 73 V CA -0.621 61.520 62.300 -0.265 0.000 0.993 73 V CB 2.115 33.563 31.823 -0.625 0.000 1.076 73 V HN 0.925 nan 8.190 nan 0.000 0.434 74 E N 5.183 125.251 120.200 -0.221 0.000 2.272 74 E HA 0.691 5.059 4.350 0.030 0.000 0.269 74 E C -1.248 175.214 176.600 -0.229 0.000 0.877 74 E CA -1.007 55.258 56.400 -0.225 0.000 0.755 74 E CB 2.416 32.021 29.700 -0.158 0.000 1.192 74 E HN 0.573 nan 8.360 nan 0.000 0.422 75 M N 2.809 122.236 119.600 -0.287 0.000 2.383 75 M HA 0.396 4.894 4.480 0.030 0.000 0.325 75 M C -1.762 174.352 176.300 -0.310 0.000 1.092 75 M CA -0.357 54.764 55.300 -0.298 0.000 0.961 75 M CB 1.544 33.971 32.600 -0.289 0.000 1.672 75 M HN 0.626 nan 8.290 nan 0.000 0.438 76 N N 3.170 121.655 118.700 -0.358 0.000 2.361 76 N HA 0.643 5.401 4.740 0.030 0.000 0.302 76 N C -1.782 173.461 175.510 -0.445 0.000 1.074 76 N CA -0.580 52.323 53.050 -0.245 0.000 0.850 76 N CB 1.518 39.928 38.487 -0.129 0.000 1.228 76 N HN 0.521 nan 8.380 nan 0.000 0.491 77 Y N -0.579 119.775 120.300 0.090 0.000 2.669 77 Y HA 0.232 4.799 4.550 0.029 0.000 0.335 77 Y C 1.036 177.045 175.900 0.183 0.000 1.116 77 Y CA -1.019 57.186 58.100 0.175 0.000 1.081 77 Y CB 0.733 39.377 38.460 0.305 0.000 1.297 77 Y HN 0.129 nan 8.280 nan 0.000 0.484 78 V N 0.221 120.343 119.914 0.346 0.000 2.392 78 V HA -0.258 3.880 4.120 0.030 0.000 0.249 78 V C 1.704 177.929 176.094 0.218 0.000 1.059 78 V CA 2.626 65.060 62.300 0.222 0.000 1.051 78 V CB -0.775 31.159 31.823 0.186 0.000 0.658 78 V HN 0.866 nan 8.190 nan 0.000 0.455 79 S N -1.248 114.619 115.700 0.279 0.000 2.593 79 S HA 0.463 4.951 4.470 0.030 0.000 0.217 79 S C 0.747 175.487 174.600 0.232 0.000 0.966 79 S CA 0.452 58.751 58.200 0.164 0.000 0.914 79 S CB 0.509 63.703 63.200 -0.010 0.000 0.776 79 S HN 0.979 nan 8.310 nan 0.000 0.523 80 G N -0.480 108.581 108.800 0.433 0.000 2.350 80 G HA2 0.362 4.340 3.960 0.030 0.000 0.276 80 G HA3 0.362 4.340 3.960 0.030 0.000 0.276 80 G C -1.382 173.753 174.900 0.392 0.000 1.313 80 G CA -0.380 44.983 45.100 0.439 0.000 0.903 80 G HN 0.280 nan 8.290 nan 0.000 0.490 81 T N -0.052 114.638 114.554 0.227 0.000 2.900 81 T HA 0.731 5.100 4.350 0.030 0.000 0.295 81 T C -0.381 174.194 174.700 -0.209 0.000 1.044 81 T CA 0.089 62.178 62.100 -0.017 0.000 0.995 81 T CB 1.679 70.523 68.868 -0.040 0.000 1.072 81 T HN 1.762 nan 8.240 nan 0.000 0.473 82 V N -0.377 119.280 119.914 -0.429 0.000 2.735 82 V HA 0.956 5.094 4.120 0.030 0.000 0.310 82 V C -0.356 175.452 176.094 -0.476 0.000 1.061 82 V CA -0.700 61.230 62.300 -0.615 0.000 0.913 82 V CB 1.886 32.968 31.823 -1.236 0.000 1.005 82 V HN 0.806 nan 8.190 nan 0.000 0.428 83 S N 1.835 117.306 115.700 -0.382 0.000 2.536 83 S HA 1.015 5.503 4.470 0.030 0.000 0.298 83 S C 0.098 174.525 174.600 -0.287 0.000 1.083 83 S CA 0.458 58.486 58.200 -0.288 0.000 0.995 83 S CB 1.559 64.653 63.200 -0.176 0.000 1.058 83 S HN 1.957 nan 8.310 nan 0.000 0.488 84 G N 1.971 110.611 108.800 -0.266 0.000 2.565 84 G HA2 0.525 4.503 3.960 0.030 0.000 0.142 84 G HA3 0.525 4.503 3.960 0.030 0.000 0.142 84 G C -1.734 173.057 174.900 -0.182 0.000 1.181 84 G CA -0.117 44.810 45.100 -0.289 0.000 1.066 84 G HN 1.158 nan 8.290 nan 0.000 0.530 85 F N -1.728 118.104 119.950 -0.198 0.000 2.668 85 F HA 0.803 5.348 4.527 0.030 0.000 0.309 85 F C -1.047 174.612 175.800 -0.234 0.000 1.117 85 F CA -1.856 56.021 58.000 -0.206 0.000 0.951 85 F CB 0.956 39.915 39.000 -0.068 0.000 1.323 85 F HN 0.416 nan 8.300 nan 0.000 0.451 86 F N 1.306 121.330 119.950 0.123 0.000 2.459 86 F HA 0.560 5.105 4.527 0.031 0.000 0.346 86 F C 0.660 176.456 175.800 -0.006 0.000 1.128 86 F CA 0.480 58.449 58.000 -0.052 0.000 1.268 86 F CB 1.260 40.216 39.000 -0.074 0.000 1.161 86 F HN 0.588 nan 8.300 nan 0.000 0.583 87 S N 1.628 117.259 115.700 -0.115 0.000 2.607 87 S HA 0.525 5.013 4.470 0.030 0.000 0.273 87 S C -1.337 172.970 174.600 -0.489 0.000 1.148 87 S CA -1.071 57.023 58.200 -0.178 0.000 0.833 87 S CB 2.377 65.528 63.200 -0.082 0.000 1.130 87 S HN 0.517 nan 8.310 nan 0.000 0.470 88 K N 1.117 121.438 120.400 -0.132 0.000 2.482 88 K HA 0.655 4.993 4.320 0.030 0.000 0.251 88 K C -2.060 174.733 176.600 0.322 0.000 0.936 88 K CA -0.406 55.900 56.287 0.031 0.000 0.791 88 K CB 1.494 33.976 32.500 -0.030 0.000 1.213 88 K HN 0.635 nan 8.250 nan 0.000 0.428 89 D N 2.370 123.068 120.400 0.497 0.000 2.692 89 D HA 0.163 4.822 4.640 0.030 0.000 0.290 89 D C -1.707 174.781 176.300 0.315 0.000 1.281 89 D CA -0.615 53.657 54.000 0.454 0.000 0.804 89 D CB 1.197 42.379 40.800 0.636 0.000 1.331 89 D HN 0.399 nan 8.370 nan 0.000 0.432 90 L N 1.415 122.777 121.223 0.233 0.000 2.477 90 L HA 0.352 4.710 4.340 0.030 0.000 0.272 90 L C -0.769 176.159 176.870 0.097 0.000 1.157 90 L CA 0.190 55.121 54.840 0.152 0.000 0.889 90 L CB 0.480 42.616 42.059 0.128 0.000 1.158 90 L HN 0.169 nan 8.230 nan 0.000 0.473 91 V N 4.567 124.516 119.914 0.059 0.000 2.417 91 V HA 0.463 4.601 4.120 0.030 0.000 0.291 91 V C 0.116 176.189 176.094 -0.036 0.000 1.024 91 V CA -0.530 61.755 62.300 -0.026 0.000 0.861 91 V CB 1.719 33.494 31.823 -0.079 0.000 0.985 91 V HN 0.827 nan 8.190 nan 0.000 0.436 92 T N 4.588 119.129 114.554 -0.021 0.000 2.779 92 T HA 0.581 4.949 4.350 0.030 0.000 0.280 92 T C -0.475 174.206 174.700 -0.032 0.000 0.987 92 T CA -0.366 61.725 62.100 -0.015 0.000 0.966 92 T CB 1.481 70.361 68.868 0.021 0.000 0.933 92 T HN 0.335 nan 8.240 nan 0.000 0.442 93 V N 3.634 123.514 119.914 -0.055 0.000 2.409 93 V HA 0.687 4.825 4.120 0.030 0.000 0.290 93 V C 1.005 177.087 176.094 -0.020 0.000 1.017 93 V CA 0.159 62.422 62.300 -0.061 0.000 0.841 93 V CB 0.584 32.327 31.823 -0.133 0.000 1.003 93 V HN 1.227 nan 8.190 nan 0.000 0.426 94 G N 5.928 114.738 108.800 0.016 0.000 2.596 94 G HA2 -0.356 3.623 3.960 0.030 0.000 0.304 94 G HA3 -0.356 3.623 3.960 0.030 0.000 0.304 94 G C 0.466 175.384 174.900 0.029 0.000 1.189 94 G CA 0.880 46.004 45.100 0.039 0.000 0.986 94 G HN 1.198 nan 8.290 nan 0.000 0.548 95 N N 0.552 119.268 118.700 0.026 0.000 2.235 95 N HA 0.436 5.194 4.740 0.030 0.000 0.209 95 N C 0.389 175.905 175.510 0.010 0.000 1.122 95 N CA 0.118 53.181 53.050 0.021 0.000 0.845 95 N CB 0.282 38.783 38.487 0.025 0.000 1.004 95 N HN 0.636 nan 8.380 nan 0.000 0.499 96 L N -0.218 121.003 121.223 -0.003 0.000 2.342 96 L HA 0.612 4.971 4.340 0.030 0.000 0.271 96 L C -0.391 176.465 176.870 -0.022 0.000 1.008 96 L CA -0.779 54.053 54.840 -0.014 0.000 0.818 96 L CB 1.983 44.025 42.059 -0.028 0.000 1.296 96 L HN -0.013 nan 8.230 nan 0.000 0.427 97 S N 2.915 118.606 115.700 -0.015 0.000 2.599 97 S HA 0.891 5.379 4.470 0.030 0.000 0.287 97 S C -1.090 173.507 174.600 -0.005 0.000 1.105 97 S CA -0.672 57.523 58.200 -0.008 0.000 0.899 97 S CB 2.570 65.780 63.200 0.016 0.000 1.100 97 S HN 0.564 nan 8.310 nan 0.000 0.482 98 L N -1.087 120.140 121.223 0.007 0.000 2.700 98 L HA 0.627 4.985 4.340 0.030 0.000 0.255 98 L C -3.498 173.428 176.870 0.092 0.000 0.933 98 L CA -2.127 52.733 54.840 0.033 0.000 0.920 98 L CB 1.666 43.728 42.059 0.005 0.000 1.472 98 L HN 0.307 nan 8.230 nan 0.000 0.426 99 P HA 0.270 nan 4.420 nan 0.000 0.271 99 P C -1.828 175.618 177.300 0.243 0.000 1.220 99 P CA 0.517 63.712 63.100 0.158 0.000 0.768 99 P CB 0.140 31.905 31.700 0.109 0.000 0.848 100 Y N 2.120 122.484 120.300 0.106 0.000 2.504 100 Y HA 0.373 4.942 4.550 0.032 0.000 0.344 100 Y C -0.216 175.812 175.900 0.212 0.000 1.023 100 Y CA -1.333 56.831 58.100 0.108 0.000 1.020 100 Y CB 2.026 40.526 38.460 0.067 0.000 1.282 100 Y HN 0.118 nan 8.280 nan 0.000 0.454 101 K N 5.975 126.112 120.400 -0.438 0.000 2.276 101 K HA 0.461 4.799 4.320 0.030 0.000 0.285 101 K C -1.533 174.954 176.600 -0.188 0.000 1.062 101 K CA -0.149 55.940 56.287 -0.330 0.000 0.918 101 K CB 0.212 32.439 32.500 -0.455 0.000 1.055 101 K HN 0.512 nan 8.250 nan 0.000 0.477 102 F N 2.209 122.170 119.950 0.018 0.000 2.675 102 F HA 0.550 5.095 4.527 0.029 0.000 0.324 102 F C -0.908 175.017 175.800 0.209 0.000 1.106 102 F CA -1.484 56.590 58.000 0.122 0.000 0.970 102 F CB 0.597 39.631 39.000 0.057 0.000 1.385 102 F HN 0.143 nan 8.300 nan 0.000 0.489 103 I N 1.467 122.197 120.570 0.267 0.000 2.325 103 I HA 0.242 4.430 4.170 0.030 0.000 0.291 103 I C -0.360 175.787 176.117 0.050 0.000 1.019 103 I CA -0.348 60.910 61.300 -0.070 0.000 1.302 103 I CB 1.395 39.302 38.000 -0.155 0.000 1.401 103 I HN 0.687 nan 8.210 nan 0.000 0.485 104 E N 6.302 126.346 120.200 -0.261 0.000 2.044 104 E HA 0.293 4.662 4.350 0.030 0.000 0.282 104 E C -1.113 175.231 176.600 -0.427 0.000 1.031 104 E CA -0.560 55.705 56.400 -0.225 0.000 0.824 104 E CB 1.139 30.574 29.700 -0.441 0.000 1.076 104 E HN 0.361 nan 8.360 nan 0.000 0.395 105 V N 7.145 126.952 119.914 -0.178 0.000 2.488 105 V HA 0.073 4.211 4.120 0.030 0.000 0.277 105 V C 1.115 177.104 176.094 -0.176 0.000 1.046 105 V CA 0.198 62.340 62.300 -0.265 0.000 0.986 105 V CB 0.965 32.576 31.823 -0.354 0.000 0.989 105 V HN 0.727 nan 8.190 nan 0.000 0.475 106 I N 0.265 120.725 120.570 -0.184 0.000 4.139 106 I HA 0.462 4.650 4.170 0.030 0.000 0.320 106 I C 0.425 176.506 176.117 -0.060 0.000 1.290 106 I CA 0.394 61.653 61.300 -0.067 0.000 1.253 106 I CB 0.779 38.785 38.000 0.010 0.000 1.122 106 I HN 0.478 nan 8.210 nan 0.000 0.421 107 D N 1.908 122.235 120.400 -0.122 0.000 2.593 107 D HA 0.257 4.915 4.640 0.030 0.000 0.251 107 D C 0.197 176.399 176.300 -0.163 0.000 1.140 107 D CA 0.030 53.971 54.000 -0.100 0.000 0.855 107 D CB 2.076 42.829 40.800 -0.078 0.000 1.267 107 D HN 0.259 nan 8.370 nan 0.000 0.532 108 T N 0.283 114.776 114.554 -0.102 0.000 3.040 108 T HA 0.098 4.466 4.350 0.030 0.000 0.266 108 T C 1.021 175.738 174.700 0.029 0.000 1.005 108 T CA -0.326 61.705 62.100 -0.114 0.000 0.906 108 T CB 0.048 68.832 68.868 -0.139 0.000 1.082 108 T HN 0.130 nan 8.240 nan 0.000 0.531 109 N N 2.049 120.765 118.700 0.026 0.000 2.519 109 N HA 0.026 4.784 4.740 0.030 0.000 0.186 109 N C 1.716 177.261 175.510 0.058 0.000 1.062 109 N CA 1.054 54.133 53.050 0.049 0.000 0.910 109 N CB -0.333 38.171 38.487 0.029 0.000 0.958 109 N HN 0.692 nan 8.380 nan 0.000 0.445 110 G N -1.928 106.904 108.800 0.053 0.000 3.284 110 G HA2 0.011 3.989 3.960 0.030 0.000 0.236 110 G HA3 0.011 3.989 3.960 0.030 0.000 0.236 110 G C 0.193 175.205 174.900 0.186 0.000 1.158 110 G CA -0.218 44.926 45.100 0.075 0.000 0.774 110 G HN 0.178 nan 8.290 nan 0.000 0.545 111 F N 1.145 121.079 119.950 -0.026 0.000 2.814 111 F HA 0.441 4.986 4.527 0.030 0.000 0.326 111 F C -0.050 175.798 175.800 0.081 0.000 1.159 111 F CA -1.039 56.965 58.000 0.008 0.000 1.234 111 F CB 0.565 39.505 39.000 -0.100 0.000 1.016 111 F HN -0.106 nan 8.300 nan 0.000 0.510 112 E N 1.223 121.465 120.200 0.069 0.000 2.222 112 E HA 0.348 4.716 4.350 0.030 0.000 0.267 112 E C -1.559 175.033 176.600 -0.013 0.000 0.963 112 E CA -1.595 54.817 56.400 0.019 0.000 0.837 112 E CB 0.820 30.552 29.700 0.054 0.000 1.183 112 E HN 0.049 nan 8.360 nan 0.000 0.403 113 P HA 0.043 nan 4.420 nan 0.000 0.249 113 P C 0.763 178.036 177.300 -0.045 0.000 1.229 113 P CA 0.387 63.476 63.100 -0.019 0.000 0.788 113 P CB 0.366 32.061 31.700 -0.008 0.000 1.072 114 T N -0.362 114.123 114.554 -0.115 0.000 2.635 114 T HA -0.238 4.130 4.350 0.030 0.000 0.267 114 T C 1.592 176.244 174.700 -0.079 0.000 1.040 114 T CA 1.431 63.448 62.100 -0.138 0.000 1.156 114 T CB -1.060 67.589 68.868 -0.365 0.000 0.863 114 T HN 0.184 nan 8.240 nan 0.000 0.430 115 Y N 1.289 121.408 120.300 -0.302 0.000 2.097 115 Y HA -0.237 4.331 4.550 0.030 0.000 0.282 115 Y C 2.905 178.661 175.900 -0.240 0.000 1.152 115 Y CA 1.479 59.431 58.100 -0.246 0.000 1.136 115 Y CB -0.276 38.195 38.460 0.018 0.000 0.975 115 Y HN 0.146 nan 8.280 nan 0.000 0.498 116 T N -0.044 114.444 114.554 -0.109 0.000 2.867 116 T HA -0.135 4.234 4.350 0.030 0.000 0.268 116 T C 1.740 176.351 174.700 -0.149 0.000 1.057 116 T CA 1.054 63.050 62.100 -0.173 0.000 1.136 116 T CB -0.415 68.414 68.868 -0.064 0.000 0.874 116 T HN 0.468 nan 8.240 nan 0.000 0.466 117 A N 0.853 123.623 122.820 -0.083 0.000 2.208 117 A HA 0.308 4.646 4.320 0.030 0.000 0.209 117 A C 1.313 178.905 177.584 0.012 0.000 1.161 117 A CA 0.128 52.155 52.037 -0.016 0.000 0.782 117 A CB 0.062 19.075 19.000 0.022 0.000 0.816 117 A HN 0.375 nan 8.150 nan 0.000 0.477 118 S N -1.709 113.925 115.700 -0.110 0.000 2.664 118 S HA 0.411 4.899 4.470 0.030 0.000 0.304 118 S C 0.806 175.195 174.600 -0.351 0.000 1.099 118 S CA -0.333 57.772 58.200 -0.158 0.000 1.003 118 S CB 1.647 64.874 63.200 0.044 0.000 1.092 118 S HN 0.237 nan 8.310 nan 0.000 0.525 119 T N 1.647 115.966 114.554 -0.393 0.000 3.065 119 T HA 0.170 4.538 4.350 0.030 0.000 0.252 119 T C 0.435 174.784 174.700 -0.585 0.000 1.099 119 T CA 0.244 62.123 62.100 -0.369 0.000 1.063 119 T CB -0.390 68.440 68.868 -0.064 0.000 0.948 119 T HN 0.577 nan 8.240 nan 0.000 0.506 120 F N 1.195 120.659 119.950 -0.810 0.000 2.444 120 F HA 0.430 4.976 4.527 0.031 0.000 0.331 120 F C 0.768 176.324 175.800 -0.406 0.000 1.167 120 F CA -1.183 56.356 58.000 -0.768 0.000 1.262 120 F CB 0.521 39.096 39.000 -0.709 0.000 1.196 120 F HN -0.187 nan 8.300 nan 0.000 0.583 121 D N 0.794 121.025 120.400 -0.281 0.000 2.338 121 D HA 0.237 4.895 4.640 0.030 0.000 0.224 121 D C 0.885 177.098 176.300 -0.144 0.000 0.967 121 D CA 1.083 54.974 54.000 -0.182 0.000 0.896 121 D CB 0.479 41.249 40.800 -0.051 0.000 1.028 121 D HN 0.745 nan 8.370 nan 0.000 0.493 122 G N -0.237 108.302 108.800 -0.435 0.000 2.870 122 G HA2 0.654 4.632 3.960 0.030 0.000 0.299 122 G HA3 0.654 4.632 3.960 0.030 0.000 0.299 122 G C -1.467 173.069 174.900 -0.607 0.000 1.324 122 G CA -0.586 43.928 45.100 -0.977 0.000 0.808 122 G HN -0.010 nan 8.290 nan 0.000 0.535 123 I N 0.238 120.219 120.570 -0.981 0.000 2.545 123 I HA 0.438 4.626 4.170 0.030 0.000 0.292 123 I C -1.096 174.860 176.117 -0.267 0.000 1.040 123 I CA -0.648 60.375 61.300 -0.461 0.000 1.068 123 I CB 2.454 40.163 38.000 -0.485 0.000 1.251 123 I HN 0.282 nan 8.210 nan 0.000 0.424 124 L N 5.411 126.498 121.223 -0.225 0.000 2.294 124 L HA 0.663 5.021 4.340 0.030 0.000 0.283 124 L C 0.316 177.098 176.870 -0.147 0.000 1.015 124 L CA -0.271 54.372 54.840 -0.327 0.000 0.831 124 L CB 1.111 42.807 42.059 -0.606 0.000 1.217 124 L HN 0.732 nan 8.230 nan 0.000 0.420 125 G N 4.719 113.497 108.800 -0.036 0.000 2.432 125 G HA2 0.416 4.394 3.960 0.030 0.000 0.257 125 G HA3 0.416 4.394 3.960 0.030 0.000 0.257 125 G C -0.089 174.800 174.900 -0.020 0.000 1.238 125 G CA -0.397 44.724 45.100 0.036 0.000 0.838 125 G HN 0.707 nan 8.290 nan 0.000 0.547 126 L N 2.748 123.982 121.223 0.019 0.000 3.288 126 L HA 0.316 4.674 4.340 0.030 0.000 0.293 126 L C 1.318 178.420 176.870 0.387 0.000 1.294 126 L CA -0.406 54.426 54.840 -0.013 0.000 1.006 126 L CB 0.466 42.278 42.059 -0.412 0.000 1.407 126 L HN 0.680 nan 8.230 nan 0.000 0.592 127 G N -1.059 107.937 108.800 0.327 0.000 2.641 127 G HA2 0.321 4.299 3.960 0.030 0.000 0.239 127 G HA3 0.321 4.299 3.960 0.030 0.000 0.239 127 G C -1.510 173.497 174.900 0.179 0.000 1.402 127 G CA -0.388 44.921 45.100 0.348 0.000 1.046 127 G HN 0.015 nan 8.290 nan 0.000 0.565 128 W N -0.302 120.981 121.300 -0.028 0.000 2.448 128 W HA 0.519 5.197 4.660 0.030 0.000 0.339 128 W C 1.583 178.107 176.519 0.009 0.000 1.124 128 W CA -0.659 56.694 57.345 0.012 0.000 1.262 128 W CB 1.759 31.128 29.460 -0.152 0.000 1.251 128 W HN 0.604 nan 8.180 nan 0.000 0.597 129 K N 0.679 121.227 120.400 0.247 0.000 2.052 129 K HA -0.297 4.042 4.320 0.030 0.000 0.215 129 K C 0.998 177.662 176.600 0.107 0.000 1.053 129 K CA 2.546 58.916 56.287 0.137 0.000 0.934 129 K CB -0.162 32.408 32.500 0.117 0.000 0.717 129 K HN 0.484 nan 8.250 nan 0.000 0.450 130 D N 0.277 120.752 120.400 0.124 0.000 2.311 130 D HA -0.149 4.509 4.640 0.030 0.000 0.212 130 D C 1.373 177.691 176.300 0.030 0.000 0.972 130 D CA 0.636 54.675 54.000 0.065 0.000 0.887 130 D CB 0.034 40.866 40.800 0.054 0.000 0.915 130 D HN 0.178 nan 8.370 nan 0.000 0.497 131 L N -0.305 120.932 121.223 0.024 0.000 2.591 131 L HA 0.172 4.530 4.340 0.030 0.000 0.228 131 L C 0.627 177.485 176.870 -0.020 0.000 1.133 131 L CA 0.101 54.911 54.840 -0.051 0.000 0.880 131 L CB -0.166 41.791 42.059 -0.169 0.000 1.033 131 L HN -0.091 nan 8.230 nan 0.000 0.450 132 S N -1.134 114.580 115.700 0.024 0.000 2.730 132 S HA 0.597 5.085 4.470 0.030 0.000 0.284 132 S C -0.044 174.584 174.600 0.046 0.000 1.153 132 S CA -0.757 57.468 58.200 0.042 0.000 0.995 132 S CB 1.216 64.454 63.200 0.063 0.000 1.058 132 S HN 0.087 nan 8.310 nan 0.000 0.552 133 I N 0.654 121.279 120.570 0.091 0.000 2.412 133 I HA 0.565 4.754 4.170 0.030 0.000 0.296 133 I C 1.135 177.368 176.117 0.194 0.000 0.987 133 I CA -0.165 61.218 61.300 0.137 0.000 1.180 133 I CB 1.324 39.417 38.000 0.156 0.000 1.340 133 I HN 1.107 nan 8.210 nan 0.000 0.455 134 G N 3.491 112.343 108.800 0.087 0.000 2.141 134 G HA2 -0.282 3.696 3.960 0.030 0.000 0.242 134 G HA3 -0.282 3.696 3.960 0.030 0.000 0.242 134 G C 0.408 175.194 174.900 -0.190 0.000 0.982 134 G CA 0.063 45.073 45.100 -0.149 0.000 0.662 134 G HN 0.701 nan 8.290 nan 0.000 0.527 135 S N -2.016 113.636 115.700 -0.079 0.000 3.405 135 S HA -0.153 4.335 4.470 0.030 0.000 0.373 135 S C 0.358 174.896 174.600 -0.103 0.000 0.939 135 S CA 0.897 59.058 58.200 -0.065 0.000 1.295 135 S CB -1.058 62.108 63.200 -0.057 0.000 0.919 135 S HN 2.014 nan 8.310 nan 0.000 0.535 136 V N 1.893 121.747 119.914 -0.101 0.000 2.394 136 V HA 0.341 4.479 4.120 0.030 0.000 0.282 136 V C 0.257 176.332 176.094 -0.031 0.000 1.031 136 V CA -0.890 61.331 62.300 -0.131 0.000 0.881 136 V CB 1.375 33.060 31.823 -0.231 0.000 0.982 136 V HN 0.471 nan 8.190 nan 0.000 0.451 137 D N 7.688 128.079 120.400 -0.016 0.000 2.443 137 D HA 0.198 4.857 4.640 0.030 0.000 0.239 137 D C -2.385 173.955 176.300 0.067 0.000 1.136 137 D CA -0.504 53.501 54.000 0.010 0.000 0.879 137 D CB 1.242 42.039 40.800 -0.005 0.000 1.195 137 D HN 0.461 nan 8.370 nan 0.000 0.443 138 P HA 0.023 nan 4.420 nan 0.000 0.267 138 P C 1.111 178.330 177.300 -0.135 0.000 1.200 138 P CA -0.049 62.998 63.100 -0.088 0.000 0.772 138 P CB 0.675 32.174 31.700 -0.335 0.000 0.855 139 I N 1.920 122.360 120.570 -0.216 0.000 2.151 139 I HA -0.260 3.928 4.170 0.030 0.000 0.243 139 I C 2.020 177.952 176.117 -0.309 0.000 1.080 139 I CA 1.566 62.589 61.300 -0.463 0.000 1.339 139 I CB -0.523 37.092 38.000 -0.642 0.000 1.039 139 I HN 0.182 nan 8.210 nan 0.000 0.409 140 V N 0.340 120.095 119.914 -0.264 0.000 2.427 140 V HA -0.203 3.935 4.120 0.030 0.000 0.248 140 V C 2.433 178.386 176.094 -0.235 0.000 1.051 140 V CA 1.343 63.538 62.300 -0.174 0.000 1.048 140 V CB -0.360 31.485 31.823 0.038 0.000 0.666 140 V HN 0.248 nan 8.190 nan 0.000 0.456 141 V N -0.377 119.280 119.914 -0.428 0.000 2.295 141 V HA -0.199 3.939 4.120 0.030 0.000 0.246 141 V C 2.625 178.610 176.094 -0.181 0.000 1.049 141 V CA 1.802 63.874 62.300 -0.381 0.000 1.024 141 V CB -0.560 30.965 31.823 -0.497 0.000 0.648 141 V HN 0.532 nan 8.190 nan 0.000 0.447 142 E N 0.091 120.206 120.200 -0.142 0.000 2.051 142 E HA -0.188 4.180 4.350 0.030 0.000 0.192 142 E C 2.249 178.811 176.600 -0.063 0.000 0.991 142 E CA 1.260 57.623 56.400 -0.062 0.000 0.799 142 E CB -0.358 29.344 29.700 0.002 0.000 0.748 142 E HN 0.514 nan 8.360 nan 0.000 0.449 143 L N 0.813 121.980 121.223 -0.093 0.000 2.079 143 L HA -0.226 4.132 4.340 0.030 0.000 0.210 143 L C 2.562 179.407 176.870 -0.042 0.000 1.081 143 L CA 1.231 56.031 54.840 -0.068 0.000 0.752 143 L CB -0.409 41.601 42.059 -0.082 0.000 0.896 143 L HN 0.051 nan 8.230 nan 0.000 0.433 144 K N 0.530 120.901 120.400 -0.048 0.000 2.057 144 K HA -0.140 4.198 4.320 0.030 0.000 0.206 144 K C 1.801 178.391 176.600 -0.017 0.000 1.050 144 K CA 1.462 57.735 56.287 -0.024 0.000 0.935 144 K CB -0.231 32.254 32.500 -0.025 0.000 0.715 144 K HN 0.197 nan 8.250 nan 0.000 0.439 145 N N 0.826 119.511 118.700 -0.025 0.000 2.289 145 N HA -0.124 4.634 4.740 0.030 0.000 0.184 145 N C 1.078 176.584 175.510 -0.006 0.000 1.016 145 N CA 0.979 54.021 53.050 -0.012 0.000 0.872 145 N CB -0.014 38.464 38.487 -0.015 0.000 0.973 145 N HN 0.455 nan 8.380 nan 0.000 0.433 146 Q N 0.510 120.305 119.800 -0.009 0.000 2.365 146 Q HA 0.156 4.514 4.340 0.030 0.000 0.203 146 Q C -0.404 175.595 176.000 -0.001 0.000 0.929 146 Q CA -0.204 55.597 55.803 -0.003 0.000 0.948 146 Q CB 0.121 28.857 28.738 -0.003 0.000 1.043 146 Q HN 0.264 nan 8.270 nan 0.000 0.505 147 N N 0.508 119.207 118.700 -0.001 0.000 2.747 147 N HA -0.207 4.551 4.740 0.030 0.000 0.249 147 N C 0.027 175.539 175.510 0.003 0.000 1.107 147 N CA 0.986 54.038 53.050 0.003 0.000 0.707 147 N CB -0.819 37.671 38.487 0.006 0.000 1.054 147 N HN 0.396 nan 8.380 nan 0.000 0.555 148 K N 0.123 120.522 120.400 -0.002 0.000 2.379 148 K HA 0.194 4.533 4.320 0.030 0.000 0.194 148 K C 1.127 177.728 176.600 0.002 0.000 1.031 148 K CA 0.672 56.958 56.287 -0.002 0.000 1.037 148 K CB 0.412 32.906 32.500 -0.010 0.000 0.824 148 K HN 0.487 nan 8.250 nan 0.000 0.516 149 I N -3.234 117.339 120.570 0.005 0.000 2.865 149 I HA 0.330 4.519 4.170 0.030 0.000 0.302 149 I C 0.576 176.706 176.117 0.022 0.000 1.140 149 I CA -0.854 60.455 61.300 0.015 0.000 1.021 149 I CB 2.296 40.307 38.000 0.019 0.000 1.233 149 I HN -0.305 nan 8.210 nan 0.000 0.427 150 E N 3.049 123.267 120.200 0.030 0.000 2.106 150 E HA -0.031 4.337 4.350 0.030 0.000 0.192 150 E C -0.434 176.190 176.600 0.040 0.000 0.984 150 E CA 1.563 57.983 56.400 0.032 0.000 0.806 150 E CB 0.114 29.835 29.700 0.035 0.000 0.750 150 E HN 0.822 nan 8.360 nan 0.000 0.458 151 N N -1.760 116.971 118.700 0.051 0.000 2.329 151 N HA 0.521 5.279 4.740 0.030 0.000 0.282 151 N C -1.580 173.977 175.510 0.079 0.000 1.198 151 N CA -0.131 52.957 53.050 0.063 0.000 0.790 151 N CB 1.986 40.517 38.487 0.073 0.000 1.579 151 N HN 0.001 nan 8.380 nan 0.000 0.475 152 A N 1.196 124.071 122.820 0.092 0.000 3.056 152 A HA 0.534 4.872 4.320 0.030 0.000 0.274 152 A C -0.780 176.964 177.584 0.266 0.000 1.661 152 A CA 0.037 52.151 52.037 0.128 0.000 1.363 152 A CB -1.310 17.733 19.000 0.070 0.000 1.139 152 A HN 0.545 nan 8.150 nan 0.000 0.598 153 L N -1.542 119.818 121.223 0.228 0.000 2.568 153 L HA 1.015 5.373 4.340 0.030 0.000 0.257 153 L C -0.857 176.128 176.870 0.192 0.000 1.024 153 L CA -1.180 53.757 54.840 0.162 0.000 0.854 153 L CB 1.090 43.183 42.059 0.057 0.000 1.460 153 L HN 0.393 nan 8.230 nan 0.000 0.409 154 F N -1.810 118.140 119.950 0.000 0.000 2.626 154 F HA 0.979 5.522 4.527 0.028 0.000 0.311 154 F C -0.498 175.230 175.800 -0.119 0.000 1.088 154 F CA -0.172 57.772 58.000 -0.093 0.000 0.949 154 F CB 1.750 40.632 39.000 -0.196 0.000 1.322 154 F HN 0.844 nan 8.300 nan 0.000 0.461 155 T N -1.051 113.502 114.554 -0.002 0.000 2.906 155 T HA 0.720 5.088 4.350 0.030 0.000 0.295 155 T C -1.550 173.035 174.700 -0.193 0.000 1.061 155 T CA -0.682 61.318 62.100 -0.167 0.000 1.000 155 T CB 1.786 70.588 68.868 -0.109 0.000 1.103 155 T HN 0.622 nan 8.240 nan 0.000 0.486 156 F N 1.870 121.763 119.950 -0.095 0.000 2.477 156 F HA 0.519 5.068 4.527 0.037 0.000 0.335 156 F C -1.004 174.813 175.800 0.028 0.000 1.130 156 F CA -1.094 56.901 58.000 -0.010 0.000 0.948 156 F CB 1.909 40.939 39.000 0.049 0.000 1.154 156 F HN 0.735 nan 8.300 nan 0.000 0.439 157 Y N 6.248 126.652 120.300 0.174 0.000 2.686 157 Y HA 0.506 5.075 4.550 0.030 0.000 0.331 157 Y C -1.069 174.889 175.900 0.097 0.000 0.996 157 Y CA -1.010 57.195 58.100 0.176 0.000 1.293 157 Y CB 0.356 38.749 38.460 -0.112 0.000 1.092 157 Y HN 0.376 nan 8.280 nan 0.000 0.524 158 L N 7.757 128.825 121.223 -0.258 0.000 2.439 158 L HA 0.306 4.665 4.340 0.030 0.000 0.269 158 L C -1.898 174.741 176.870 -0.385 0.000 1.179 158 L CA -1.847 52.738 54.840 -0.426 0.000 0.828 158 L CB 0.559 42.336 42.059 -0.470 0.000 1.106 158 L HN 0.460 nan 8.230 nan 0.000 0.467 159 P HA 0.127 nan 4.420 nan 0.000 0.274 159 P C -0.957 176.132 177.300 -0.352 0.000 1.237 159 P CA -0.261 62.683 63.100 -0.261 0.000 0.793 159 P CB 1.443 33.052 31.700 -0.151 0.000 0.977 160 V N 2.758 122.336 119.914 -0.560 0.000 2.444 160 V HA 0.145 4.283 4.120 0.030 0.000 0.294 160 V C 0.592 176.550 176.094 -0.227 0.000 1.022 160 V CA -0.783 61.286 62.300 -0.384 0.000 0.850 160 V CB 0.734 32.264 31.823 -0.489 0.000 0.992 160 V HN 0.687 nan 8.190 nan 0.000 0.426 161 H N 5.256 124.234 119.070 -0.153 0.000 3.195 161 H HA -0.069 4.505 4.556 0.030 0.000 0.302 161 H C 0.493 175.770 175.328 -0.085 0.000 0.950 161 H CA 1.513 57.504 56.048 -0.094 0.000 1.398 161 H CB 0.393 30.122 29.762 -0.054 0.000 1.377 161 H HN 0.885 nan 8.280 nan 0.000 0.572 162 D N 3.391 123.526 120.400 -0.441 0.000 2.983 162 D HA -0.185 4.473 4.640 0.030 0.000 0.225 162 D C 0.709 176.945 176.300 -0.107 0.000 1.174 162 D CA 1.063 54.916 54.000 -0.246 0.000 0.831 162 D CB -0.193 40.533 40.800 -0.123 0.000 1.104 162 D HN 0.630 nan 8.370 nan 0.000 0.421 163 K N -1.271 119.058 120.400 -0.119 0.000 2.625 163 K HA 0.147 4.485 4.320 0.030 0.000 0.202 163 K C 0.605 177.235 176.600 0.051 0.000 1.412 163 K CA 0.881 57.140 56.287 -0.046 0.000 0.989 163 K CB 0.709 33.160 32.500 -0.082 0.000 1.682 163 K HN 0.567 nan 8.250 nan 0.000 0.496 164 H N -1.703 117.373 119.070 0.010 0.000 3.024 164 H HA 0.337 4.911 4.556 0.030 0.000 0.324 164 H C -0.500 174.841 175.328 0.021 0.000 1.347 164 H CA -0.805 55.272 56.048 0.047 0.000 1.182 164 H CB 0.374 30.210 29.762 0.124 0.000 1.889 164 H HN 0.039 nan 8.280 nan 0.000 0.528 165 T N -0.758 113.939 114.554 0.239 0.000 2.770 165 T HA 0.682 5.050 4.350 0.030 0.000 0.281 165 T C 0.766 175.591 174.700 0.208 0.000 0.981 165 T CA -0.065 62.092 62.100 0.095 0.000 0.955 165 T CB 1.148 70.001 68.868 -0.024 0.000 1.060 165 T HN 1.032 nan 8.240 nan 0.000 0.531 166 G N -0.973 107.806 108.800 -0.035 0.000 3.140 166 G HA2 0.701 4.679 3.960 0.030 0.000 0.271 166 G HA3 0.701 4.679 3.960 0.030 0.000 0.271 166 G C -1.831 172.924 174.900 -0.242 0.000 1.370 166 G CA -1.092 44.039 45.100 0.051 0.000 1.014 166 G HN 0.597 nan 8.290 nan 0.000 0.541 167 F N -1.047 119.034 119.950 0.219 0.000 2.596 167 F HA 0.471 5.018 4.527 0.032 0.000 0.311 167 F C -0.645 175.169 175.800 0.023 0.000 1.116 167 F CA -0.692 57.381 58.000 0.121 0.000 0.957 167 F CB 2.531 41.589 39.000 0.097 0.000 1.250 167 F HN 0.406 nan 8.300 nan 0.000 0.444 168 L N 2.808 124.144 121.223 0.188 0.000 2.287 168 L HA 0.756 5.115 4.340 0.030 0.000 0.287 168 L C -0.605 176.275 176.870 0.016 0.000 1.022 168 L CA 0.208 54.988 54.840 -0.100 0.000 0.814 168 L CB 1.290 43.255 42.059 -0.157 0.000 1.217 168 L HN 0.580 nan 8.230 nan 0.000 0.420 169 T N 6.637 121.185 114.554 -0.011 0.000 2.792 169 T HA 0.612 4.980 4.350 0.030 0.000 0.280 169 T C -0.172 174.580 174.700 0.086 0.000 0.990 169 T CA -0.147 62.015 62.100 0.103 0.000 0.960 169 T CB 0.860 69.864 68.868 0.227 0.000 0.939 169 T HN 0.460 nan 8.240 nan 0.000 0.439 170 I N 2.164 122.780 120.570 0.076 0.000 2.404 170 I HA 0.564 4.752 4.170 0.030 0.000 0.293 170 I C 1.218 177.386 176.117 0.085 0.000 0.992 170 I CA -0.207 61.141 61.300 0.080 0.000 1.149 170 I CB 1.563 39.569 38.000 0.011 0.000 1.315 170 I HN 0.922 nan 8.210 nan 0.000 0.446 171 G N 4.143 113.004 108.800 0.103 0.000 2.279 171 G HA2 -0.110 3.868 3.960 0.030 0.000 0.223 171 G HA3 -0.110 3.868 3.960 0.030 0.000 0.223 171 G C 0.245 175.200 174.900 0.092 0.000 1.015 171 G CA -0.227 44.923 45.100 0.083 0.000 0.621 171 G HN 1.151 nan 8.290 nan 0.000 0.506 172 G N -0.891 107.978 108.800 0.114 0.000 2.623 172 G HA2 0.618 4.596 3.960 0.030 0.000 0.290 172 G HA3 0.618 4.596 3.960 0.030 0.000 0.290 172 G C -1.224 173.787 174.900 0.184 0.000 1.437 172 G CA -0.605 44.570 45.100 0.126 0.000 0.798 172 G HN 0.695 nan 8.290 nan 0.000 0.488 173 I N 0.913 121.605 120.570 0.203 0.000 2.331 173 I HA 0.290 4.478 4.170 0.030 0.000 0.292 173 I C -0.162 176.118 176.117 0.271 0.000 0.998 173 I CA -0.323 61.163 61.300 0.310 0.000 1.267 173 I CB 1.561 39.748 38.000 0.312 0.000 1.386 173 I HN 0.350 nan 8.210 nan 0.000 0.476 174 E N 5.513 125.909 120.200 0.327 0.000 2.129 174 E HA 0.169 4.538 4.350 0.030 0.000 0.268 174 E C -0.028 176.510 176.600 -0.104 0.000 0.900 174 E CA -0.478 55.945 56.400 0.038 0.000 0.755 174 E CB 1.537 31.145 29.700 -0.152 0.000 1.117 174 E HN 0.494 nan 8.360 nan 0.000 0.410 175 E N 1.919 121.995 120.200 -0.207 0.000 2.209 175 E HA -0.252 4.116 4.350 0.030 0.000 0.196 175 E C 1.745 177.928 176.600 -0.694 0.000 0.993 175 E CA 1.071 57.169 56.400 -0.503 0.000 0.819 175 E CB -0.290 29.194 29.700 -0.360 0.000 0.745 175 E HN 0.477 nan 8.360 nan 0.000 0.477 176 R N 0.152 120.263 120.500 -0.649 0.000 2.241 176 R HA -0.071 4.287 4.340 0.030 0.000 0.224 176 R C 1.445 177.293 176.300 -0.754 0.000 1.101 176 R CA 1.280 56.962 56.100 -0.696 0.000 0.995 176 R CB -0.646 29.196 30.300 -0.764 0.000 0.870 176 R HN 0.217 nan 8.270 nan 0.000 0.463 177 F N 0.126 119.698 119.950 -0.629 0.000 2.615 177 F HA 0.144 4.685 4.527 0.024 0.000 0.297 177 F C 0.547 176.038 175.800 -0.514 0.000 1.124 177 F CA -0.343 57.189 58.000 -0.781 0.000 1.451 177 F CB 0.194 38.577 39.000 -1.027 0.000 1.103 177 F HN 0.041 nan 8.300 nan 0.000 0.569 178 Y N -0.452 119.622 120.300 -0.377 0.000 2.638 178 Y HA 0.646 5.211 4.550 0.025 0.000 0.339 178 Y C -0.809 175.039 175.900 -0.087 0.000 1.084 178 Y CA -2.020 55.980 58.100 -0.167 0.000 1.068 178 Y CB 0.753 39.140 38.460 -0.122 0.000 1.294 178 Y HN -0.004 nan 8.280 nan 0.000 0.480 179 E N 0.850 121.145 120.200 0.158 0.000 2.416 179 E HA 0.683 5.051 4.350 0.030 0.000 0.273 179 E C -0.129 176.602 176.600 0.218 0.000 0.935 179 E CA -1.024 55.419 56.400 0.072 0.000 0.784 179 E CB 2.196 31.909 29.700 0.022 0.000 1.301 179 E HN 1.550 nan 8.360 nan 0.000 0.454 180 G N 1.138 110.028 108.800 0.150 0.000 2.741 180 G HA2 -0.144 3.834 3.960 0.030 0.000 0.222 180 G HA3 -0.144 3.834 3.960 0.030 0.000 0.222 180 G C -2.538 172.498 174.900 0.227 0.000 1.364 180 G CA -0.375 44.823 45.100 0.164 0.000 0.866 180 G HN 0.696 nan 8.290 nan 0.000 0.555 181 P HA 0.452 nan 4.420 nan 0.000 0.278 181 P C -0.375 177.005 177.300 0.133 0.000 1.238 181 P CA -0.521 62.678 63.100 0.165 0.000 0.794 181 P CB 1.318 33.084 31.700 0.110 0.000 0.955 182 L N 2.683 123.953 121.223 0.080 0.000 2.257 182 L HA 0.296 4.655 4.340 0.030 0.000 0.290 182 L C -0.419 176.411 176.870 -0.067 0.000 1.044 182 L CA -0.063 54.699 54.840 -0.129 0.000 0.810 182 L CB 0.815 42.735 42.059 -0.232 0.000 1.193 182 L HN 0.426 nan 8.230 nan 0.000 0.425 183 T N 3.424 117.917 114.554 -0.103 0.000 2.823 183 T HA 0.446 4.814 4.350 0.030 0.000 0.279 183 T C -0.876 173.720 174.700 -0.173 0.000 0.998 183 T CA -0.240 61.853 62.100 -0.011 0.000 0.994 183 T CB 1.030 69.968 68.868 0.116 0.000 0.960 183 T HN 0.227 nan 8.240 nan 0.000 0.448 184 Y N 1.619 121.922 120.300 0.005 0.000 2.361 184 Y HA 0.457 5.029 4.550 0.037 0.000 0.332 184 Y C 0.784 176.681 175.900 -0.005 0.000 1.101 184 Y CA -0.819 57.265 58.100 -0.026 0.000 1.137 184 Y CB 1.141 39.591 38.460 -0.018 0.000 1.207 184 Y HN 0.438 nan 8.280 nan 0.000 0.463 185 E N 2.998 123.253 120.200 0.093 0.000 2.218 185 E HA 0.260 4.629 4.350 0.030 0.000 0.263 185 E C -0.926 175.718 176.600 0.074 0.000 0.879 185 E CA -1.085 55.349 56.400 0.057 0.000 0.762 185 E CB 1.724 31.411 29.700 -0.021 0.000 1.166 185 E HN 0.397 nan 8.360 nan 0.000 0.415 186 K N 2.125 122.568 120.400 0.070 0.000 2.326 186 K HA 0.303 4.641 4.320 0.030 0.000 0.275 186 K C 0.642 177.266 176.600 0.040 0.000 1.018 186 K CA -0.357 55.971 56.287 0.069 0.000 0.962 186 K CB 0.718 33.242 32.500 0.039 0.000 0.953 186 K HN 0.442 nan 8.250 nan 0.000 0.475 187 L N 2.391 123.648 121.223 0.056 0.000 2.439 187 L HA 0.057 4.416 4.340 0.030 0.000 0.269 187 L C 1.560 178.382 176.870 -0.080 0.000 1.179 187 L CA 0.081 54.924 54.840 0.005 0.000 0.828 187 L CB 0.147 42.189 42.059 -0.028 0.000 1.106 187 L HN 0.755 nan 8.230 nan 0.000 0.467 188 N N -0.028 118.607 118.700 -0.107 0.000 2.236 188 N HA 0.064 4.822 4.740 0.030 0.000 0.196 188 N C -0.230 174.989 175.510 -0.485 0.000 1.114 188 N CA -0.378 52.530 53.050 -0.237 0.000 0.859 188 N CB 0.526 38.902 38.487 -0.186 0.000 0.982 188 N HN 0.562 nan 8.380 nan 0.000 0.493 189 H N 0.016 118.993 119.070 -0.154 0.000 3.085 189 H HA 0.112 4.686 4.556 0.030 0.000 0.356 189 H C -1.155 173.945 175.328 -0.381 0.000 1.178 189 H CA -0.545 55.385 56.048 -0.197 0.000 1.214 189 H CB 2.044 31.736 29.762 -0.118 0.000 1.881 189 H HN 0.043 nan 8.280 nan 0.000 0.538 190 D N 2.250 122.457 120.400 -0.321 0.000 2.561 190 D HA 0.057 4.715 4.640 0.030 0.000 0.232 190 D C 1.054 176.935 176.300 -0.698 0.000 1.198 190 D CA 0.225 53.759 54.000 -0.777 0.000 0.826 190 D CB 0.471 40.950 40.800 -0.534 0.000 0.992 190 D HN 0.270 nan 8.370 nan 0.000 0.490 191 L N -0.892 120.079 121.223 -0.420 0.000 2.541 191 L HA 0.295 4.653 4.340 0.030 0.000 0.187 191 L C -0.326 176.410 176.870 -0.224 0.000 1.098 191 L CA 0.774 55.497 54.840 -0.195 0.000 0.846 191 L CB 0.073 42.137 42.059 0.009 0.000 1.151 191 L HN -0.174 nan 8.230 nan 0.000 0.492 192 Y N -2.253 117.937 120.300 -0.184 0.000 2.568 192 Y HA 0.303 4.871 4.550 0.030 0.000 0.327 192 Y C -0.852 174.989 175.900 -0.099 0.000 1.163 192 Y CA -0.655 57.415 58.100 -0.050 0.000 1.219 192 Y CB 0.672 39.155 38.460 0.037 0.000 1.308 192 Y HN -0.032 nan 8.280 nan 0.000 0.503 193 W N 2.349 123.893 121.300 0.407 0.000 1.664 193 W HA 0.333 5.006 4.660 0.022 0.000 0.428 193 W C -0.098 176.521 176.519 0.166 0.000 0.726 193 W CA -0.182 57.360 57.345 0.327 0.000 1.774 193 W CB -0.028 29.700 29.460 0.447 0.000 1.801 193 W HN 0.226 nan 8.180 nan 0.000 0.243 194 Q N 3.544 123.482 119.800 0.229 0.000 2.316 194 Q HA 0.632 4.990 4.340 0.030 0.000 0.264 194 Q C -0.266 175.757 176.000 0.040 0.000 0.987 194 Q CA -0.626 55.234 55.803 0.094 0.000 0.852 194 Q CB 1.412 30.186 28.738 0.059 0.000 1.287 194 Q HN 0.531 nan 8.270 nan 0.000 0.448 195 I N -0.968 119.585 120.570 -0.027 0.000 3.239 195 I HA 0.630 4.818 4.170 0.030 0.000 0.314 195 I C -0.800 175.276 176.117 -0.067 0.000 1.126 195 I CA -1.009 60.263 61.300 -0.047 0.000 0.973 195 I CB 2.510 40.468 38.000 -0.071 0.000 1.252 195 I HN 0.323 nan 8.210 nan 0.000 0.463 196 T N 4.039 118.564 114.554 -0.049 0.000 2.767 196 T HA 0.740 5.108 4.350 0.030 0.000 0.284 196 T C -0.409 174.277 174.700 -0.022 0.000 0.973 196 T CA -0.352 61.727 62.100 -0.035 0.000 0.996 196 T CB 0.893 69.747 68.868 -0.023 0.000 0.927 196 T HN 0.368 nan 8.240 nan 0.000 0.456 197 L N 2.456 123.670 121.223 -0.015 0.000 2.472 197 L HA 0.473 4.831 4.340 0.030 0.000 0.260 197 L C -0.828 176.055 176.870 0.021 0.000 0.963 197 L CA -1.240 53.610 54.840 0.017 0.000 0.829 197 L CB 2.420 44.485 42.059 0.010 0.000 1.348 197 L HN 0.475 nan 8.230 nan 0.000 0.408 198 D N 1.913 122.309 120.400 -0.007 0.000 2.256 198 D HA 0.532 5.190 4.640 0.030 0.000 0.250 198 D C -0.312 175.800 176.300 -0.314 0.000 1.093 198 D CA 0.018 53.951 54.000 -0.111 0.000 0.882 198 D CB 2.260 43.017 40.800 -0.071 0.000 1.185 198 D HN 0.564 nan 8.370 nan 0.000 0.437 199 A N 2.955 125.519 122.820 -0.427 0.000 2.350 199 A HA 0.603 4.941 4.320 0.030 0.000 0.324 199 A C -0.945 176.284 177.584 -0.591 0.000 1.118 199 A CA -0.679 51.010 52.037 -0.579 0.000 0.783 199 A CB 1.186 19.863 19.000 -0.539 0.000 1.236 199 A HN 0.599 nan 8.150 nan 0.000 0.457 200 H N 1.827 120.838 119.070 -0.099 0.000 3.017 200 H HA 0.380 4.954 4.556 0.031 0.000 0.340 200 H C -0.080 175.200 175.328 -0.080 0.000 1.014 200 H CA -0.487 55.554 56.048 -0.012 0.000 1.341 200 H CB 1.538 31.272 29.762 -0.045 0.000 1.739 200 H HN 0.291 nan 8.280 nan 0.000 0.506 201 V N 1.353 121.297 119.914 0.050 0.000 2.854 201 V HA 0.256 4.394 4.120 0.030 0.000 0.236 201 V C 1.495 177.512 176.094 -0.129 0.000 1.157 201 V CA 1.413 63.625 62.300 -0.146 0.000 1.187 201 V CB 0.438 32.120 31.823 -0.234 0.000 0.949 201 V HN 0.799 nan 8.190 nan 0.000 0.488 202 G N -0.630 108.099 108.800 -0.118 0.000 2.710 202 G HA2 0.115 4.093 3.960 0.030 0.000 0.198 202 G HA3 0.115 4.093 3.960 0.030 0.000 0.198 202 G C 0.541 175.391 174.900 -0.084 0.000 1.797 202 G CA 0.343 45.383 45.100 -0.099 0.000 0.759 202 G HN 0.273 nan 8.290 nan 0.000 0.808 203 N N 0.090 118.730 118.700 -0.100 0.000 2.356 203 N HA 0.150 4.908 4.740 0.030 0.000 0.178 203 N C 0.092 175.543 175.510 -0.098 0.000 1.075 203 N CA 0.087 53.086 53.050 -0.086 0.000 0.889 203 N CB 0.964 39.404 38.487 -0.077 0.000 0.999 203 N HN 0.180 nan 8.380 nan 0.000 0.464 204 I N 2.296 122.769 120.570 -0.162 0.000 2.575 204 I HA 0.148 4.337 4.170 0.030 0.000 0.285 204 I C 0.649 176.705 176.117 -0.101 0.000 1.085 204 I CA 0.118 61.270 61.300 -0.246 0.000 1.403 204 I CB 0.462 38.115 38.000 -0.578 0.000 1.409 204 I HN 0.010 nan 8.210 nan 0.000 0.557 205 M N 5.542 125.164 119.600 0.036 0.000 2.622 205 M HA 0.772 5.270 4.480 0.030 0.000 0.276 205 M C -1.863 174.647 176.300 0.350 0.000 1.265 205 M CA -1.074 54.424 55.300 0.330 0.000 0.850 205 M CB 2.630 35.491 32.600 0.434 0.000 1.720 205 M HN 0.306 nan 8.290 nan 0.000 0.465 206 L N 1.749 123.181 121.223 0.347 0.000 2.562 206 L HA 0.513 4.871 4.340 0.030 0.000 0.266 206 L C -1.284 175.675 176.870 0.149 0.000 0.949 206 L CA 0.035 55.045 54.840 0.283 0.000 0.879 206 L CB 2.128 44.437 42.059 0.416 0.000 1.278 206 L HN 0.712 nan 8.230 nan 0.000 0.404 207 E N 3.320 123.599 120.200 0.131 0.000 2.301 207 E HA 0.247 4.615 4.350 0.030 0.000 0.275 207 E C -0.068 176.573 176.600 0.067 0.000 1.030 207 E CA -0.491 55.964 56.400 0.092 0.000 0.852 207 E CB 0.944 30.699 29.700 0.092 0.000 1.060 207 E HN 0.348 nan 8.360 nan 0.000 0.401 208 K N -0.151 120.277 120.400 0.046 0.000 3.177 208 K HA -0.211 4.127 4.320 0.030 0.000 0.266 208 K C -0.410 176.211 176.600 0.035 0.000 0.937 208 K CA 0.781 57.087 56.287 0.032 0.000 0.702 208 K CB -1.646 30.868 32.500 0.023 0.000 1.365 208 K HN 0.600 nan 8.250 nan 0.000 0.466 209 A N 0.783 123.639 122.820 0.059 0.000 2.351 209 A HA 0.397 4.735 4.320 0.030 0.000 0.257 209 A C 0.307 177.907 177.584 0.027 0.000 1.087 209 A CA -0.497 51.587 52.037 0.079 0.000 0.798 209 A CB 0.367 19.507 19.000 0.233 0.000 1.033 209 A HN 0.353 nan 8.150 nan 0.000 0.488 210 N N -0.243 118.439 118.700 -0.029 0.000 2.488 210 N HA 0.350 5.108 4.740 0.030 0.000 0.274 210 N C -1.164 174.270 175.510 -0.127 0.000 1.111 210 N CA 0.149 53.146 53.050 -0.088 0.000 0.974 210 N CB 0.840 39.246 38.487 -0.134 0.000 1.089 210 N HN 0.549 nan 8.380 nan 0.000 0.465 211 C N 3.296 122.501 119.300 -0.159 0.000 2.346 211 C HA 0.506 4.984 4.460 0.030 0.000 0.326 211 C C 0.379 175.229 174.990 -0.233 0.000 1.224 211 C CA -0.844 58.027 59.018 -0.246 0.000 1.408 211 C CB -0.208 27.301 27.740 -0.384 0.000 2.089 211 C HN 0.568 nan 8.230 nan 0.000 0.456 212 I N 3.465 123.897 120.570 -0.230 0.000 2.312 212 I HA 0.274 4.462 4.170 0.030 0.000 0.290 212 I C -0.157 175.914 176.117 -0.076 0.000 1.008 212 I CA -0.282 60.962 61.300 -0.093 0.000 1.226 212 I CB 1.126 39.077 38.000 -0.082 0.000 1.371 212 I HN 0.309 nan 8.210 nan 0.000 0.468 213 V N 5.488 125.417 119.914 0.024 0.000 2.389 213 V HA 0.159 4.297 4.120 0.030 0.000 0.264 213 V C -0.204 176.027 176.094 0.228 0.000 1.049 213 V CA 0.052 62.375 62.300 0.038 0.000 0.932 213 V CB 0.858 32.702 31.823 0.036 0.000 1.011 213 V HN 0.628 nan 8.190 nan 0.000 0.475 214 D N 3.143 123.629 120.400 0.143 0.000 2.549 214 D HA 0.253 4.911 4.640 0.030 0.000 0.251 214 D C 1.002 177.358 176.300 0.095 0.000 1.153 214 D CA -0.198 53.901 54.000 0.165 0.000 0.861 214 D CB 2.199 43.098 40.800 0.166 0.000 1.207 214 D HN 0.462 nan 8.370 nan 0.000 0.543 215 S N 1.487 117.210 115.700 0.038 0.000 2.515 215 S HA 0.033 4.522 4.470 0.030 0.000 0.231 215 S C 1.727 176.301 174.600 -0.044 0.000 0.987 215 S CA 0.579 58.756 58.200 -0.038 0.000 0.936 215 S CB 0.143 63.181 63.200 -0.270 0.000 0.766 215 S HN 0.422 nan 8.310 nan 0.000 0.528 216 G N 0.557 109.350 108.800 -0.012 0.000 3.042 216 G HA2 0.246 4.225 3.960 0.030 0.000 0.212 216 G HA3 0.246 4.225 3.960 0.030 0.000 0.212 216 G C 0.116 175.026 174.900 0.017 0.000 1.166 216 G CA -0.036 45.044 45.100 -0.035 0.000 0.767 216 G HN 0.481 nan 8.290 nan 0.000 0.546 217 T N 0.646 115.232 114.554 0.053 0.000 2.749 217 T HA 0.333 4.701 4.350 0.030 0.000 0.287 217 T C 1.516 176.256 174.700 0.067 0.000 0.970 217 T CA 0.098 62.241 62.100 0.072 0.000 0.980 217 T CB 1.668 70.586 68.868 0.084 0.000 0.924 217 T HN 0.179 nan 8.240 nan 0.000 0.456 218 S N 1.886 117.630 115.700 0.074 0.000 2.515 218 S HA 0.277 4.765 4.470 0.030 0.000 0.231 218 S C 0.930 175.587 174.600 0.095 0.000 0.987 218 S CA 0.073 58.325 58.200 0.086 0.000 0.936 218 S CB 0.036 63.293 63.200 0.095 0.000 0.766 218 S HN 0.811 nan 8.310 nan 0.000 0.528 219 A N 0.752 123.622 122.820 0.084 0.000 2.464 219 A HA 0.773 5.111 4.320 0.030 0.000 0.268 219 A C -0.706 176.896 177.584 0.030 0.000 1.244 219 A CA -0.874 51.204 52.037 0.069 0.000 0.871 219 A CB 0.672 19.705 19.000 0.056 0.000 1.400 219 A HN 0.276 nan 8.150 nan 0.000 0.455 220 I N 1.915 122.480 120.570 -0.009 0.000 2.339 220 I HA 0.333 4.521 4.170 0.030 0.000 0.290 220 I C 0.497 176.566 176.117 -0.080 0.000 0.994 220 I CA 0.175 61.426 61.300 -0.081 0.000 1.191 220 I CB 0.759 38.638 38.000 -0.203 0.000 1.343 220 I HN 0.764 nan 8.210 nan 0.000 0.458 221 T N 4.337 118.858 114.554 -0.055 0.000 2.875 221 T HA 0.769 5.137 4.350 0.030 0.000 0.284 221 T C -0.267 174.395 174.700 -0.063 0.000 0.995 221 T CA -0.572 61.498 62.100 -0.050 0.000 1.060 221 T CB 1.857 70.730 68.868 0.008 0.000 0.967 221 T HN 0.226 nan 8.240 nan 0.000 0.476 222 V N 3.800 123.654 119.914 -0.100 0.000 2.876 222 V HA 0.499 4.637 4.120 0.030 0.000 0.312 222 V C -2.533 173.411 176.094 -0.251 0.000 1.085 222 V CA -2.636 59.526 62.300 -0.229 0.000 0.945 222 V CB 2.095 33.975 31.823 0.095 0.000 1.017 222 V HN 0.764 nan 8.190 nan 0.000 0.428 223 P HA 0.080 nan 4.420 nan 0.000 0.264 223 P C 1.152 178.453 177.300 0.001 0.000 1.193 223 P CA 0.336 63.331 63.100 -0.176 0.000 0.763 223 P CB 0.543 32.116 31.700 -0.212 0.000 0.810 224 T N 0.652 115.214 114.554 0.013 0.000 2.565 224 T HA -0.328 4.041 4.350 0.030 0.000 0.265 224 T C 1.349 176.091 174.700 0.070 0.000 1.082 224 T CA 2.079 64.204 62.100 0.041 0.000 1.173 224 T CB -1.292 67.598 68.868 0.038 0.000 0.864 224 T HN 0.506 nan 8.240 nan 0.000 0.425 225 D N 0.790 121.233 120.400 0.071 0.000 2.133 225 D HA -0.203 4.455 4.640 0.030 0.000 0.192 225 D C 1.988 178.342 176.300 0.091 0.000 1.001 225 D CA 1.310 55.351 54.000 0.069 0.000 0.844 225 D CB -0.861 39.977 40.800 0.062 0.000 0.944 225 D HN 0.495 nan 8.370 nan 0.000 0.447 226 F N 1.028 120.970 119.950 -0.012 0.000 2.102 226 F HA -0.134 4.412 4.527 0.031 0.000 0.298 226 F C 2.411 178.217 175.800 0.011 0.000 1.105 226 F CA 0.934 58.943 58.000 0.015 0.000 1.239 226 F CB -0.378 38.638 39.000 0.026 0.000 0.991 226 F HN -0.066 nan 8.300 nan 0.000 0.474 227 L N 0.965 122.349 121.223 0.269 0.000 2.017 227 L HA -0.260 4.098 4.340 0.030 0.000 0.208 227 L C 2.174 179.046 176.870 0.003 0.000 1.073 227 L CA 1.899 56.810 54.840 0.118 0.000 0.745 227 L CB -1.233 40.832 42.059 0.011 0.000 0.894 227 L HN 0.112 nan 8.230 nan 0.000 0.432 228 N N 0.225 118.936 118.700 0.019 0.000 2.018 228 N HA -0.252 4.507 4.740 0.030 0.000 0.196 228 N C 1.749 177.251 175.510 -0.014 0.000 1.043 228 N CA 2.054 55.116 53.050 0.021 0.000 0.856 228 N CB -0.375 38.136 38.487 0.040 0.000 1.042 228 N HN 0.471 nan 8.380 nan 0.000 0.423 229 K N 0.914 121.282 120.400 -0.053 0.000 2.032 229 K HA -0.093 4.245 4.320 0.030 0.000 0.209 229 K C 2.193 178.722 176.600 -0.118 0.000 1.048 229 K CA 1.056 57.284 56.287 -0.098 0.000 0.927 229 K CB -0.231 32.168 32.500 -0.169 0.000 0.712 229 K HN 0.189 nan 8.250 nan 0.000 0.441 230 M N 0.976 120.486 119.600 -0.150 0.000 2.108 230 M HA -0.168 4.330 4.480 0.030 0.000 0.261 230 M C 1.340 177.588 176.300 -0.087 0.000 1.066 230 M CA 1.663 56.877 55.300 -0.145 0.000 1.107 230 M CB 0.049 32.585 32.600 -0.106 0.000 1.356 230 M HN 0.102 nan 8.290 nan 0.000 0.406 231 L N 0.109 121.299 121.223 -0.056 0.000 2.629 231 L HA 0.133 4.491 4.340 0.030 0.000 0.230 231 L C 0.312 177.196 176.870 0.024 0.000 1.151 231 L CA -0.303 54.529 54.840 -0.012 0.000 0.924 231 L CB -0.347 41.701 42.059 -0.019 0.000 1.137 231 L HN 0.331 nan 8.230 nan 0.000 0.457 232 Q N 0.407 120.206 119.800 -0.002 0.000 2.293 232 Q HA 0.063 4.422 4.340 0.030 0.000 0.251 232 Q C 0.666 176.670 176.000 0.006 0.000 0.930 232 Q CA 0.047 55.855 55.803 0.008 0.000 0.893 232 Q CB 0.863 29.595 28.738 -0.010 0.000 1.215 232 Q HN 0.171 nan 8.270 nan 0.000 0.425 233 N N 0.295 119.005 118.700 0.017 0.000 2.951 233 N HA -0.218 4.540 4.740 0.030 0.000 0.218 233 N C -1.030 174.494 175.510 0.023 0.000 0.858 233 N CA 1.126 54.185 53.050 0.015 0.000 1.050 233 N CB -0.960 37.528 38.487 0.002 0.000 1.012 233 N HN 0.538 nan 8.380 nan 0.000 0.611 234 L N 1.042 122.283 121.223 0.030 0.000 2.417 234 L HA 0.207 4.565 4.340 0.030 0.000 0.268 234 L C 0.148 177.055 176.870 0.061 0.000 1.158 234 L CA -0.192 54.674 54.840 0.043 0.000 0.819 234 L CB 0.420 42.506 42.059 0.046 0.000 1.112 234 L HN 0.162 nan 8.230 nan 0.000 0.458 235 D N 2.857 123.294 120.400 0.061 0.000 2.619 235 D HA 0.128 4.786 4.640 0.030 0.000 0.224 235 D C -0.532 175.822 176.300 0.089 0.000 1.133 235 D CA 0.344 54.383 54.000 0.065 0.000 1.017 235 D CB 1.088 41.918 40.800 0.051 0.000 1.077 235 D HN 0.070 nan 8.370 nan 0.000 0.503 236 V N 3.923 123.910 119.914 0.120 0.000 2.385 236 V HA 0.237 4.375 4.120 0.030 0.000 0.277 236 V C 0.305 176.506 176.094 0.179 0.000 1.012 236 V CA -0.817 61.587 62.300 0.174 0.000 0.832 236 V CB 0.569 32.537 31.823 0.242 0.000 1.028 236 V HN 0.284 nan 8.190 nan 0.000 0.436 245 Y N -0.554 119.888 120.300 0.237 0.000 2.557 245 Y HA -0.139 4.429 4.550 0.031 0.000 0.028 245 Y C -0.263 175.722 175.900 0.142 0.000 1.751 245 Y CA -0.223 57.973 58.100 0.159 0.000 1.382 245 Y CB -1.062 37.484 38.460 0.143 0.000 2.030 245 Y HN 0.044 nan 8.280 nan 0.000 0.262 246 V N -0.076 119.964 119.914 0.210 0.000 3.001 246 V HA 1.055 5.194 4.120 0.030 0.000 0.314 246 V C -0.168 176.007 176.094 0.135 0.000 1.099 246 V CA 0.053 62.444 62.300 0.152 0.000 0.989 246 V CB 2.385 34.264 31.823 0.094 0.000 1.040 246 V HN 1.173 nan 8.190 nan 0.000 0.434 247 T N 1.607 116.226 114.554 0.107 0.000 2.718 247 T HA 0.537 4.906 4.350 0.030 0.000 0.306 247 T C -1.909 172.828 174.700 0.061 0.000 1.485 247 T CA -0.511 61.643 62.100 0.090 0.000 0.997 247 T CB 1.433 70.368 68.868 0.110 0.000 1.504 247 T HN 0.790 nan 8.240 nan 0.000 0.497 248 L N 2.569 123.824 121.223 0.053 0.000 2.360 248 L HA 0.302 4.660 4.340 0.030 0.000 0.276 248 L C 1.827 178.715 176.870 0.030 0.000 1.121 248 L CA 0.140 55.006 54.840 0.042 0.000 0.845 248 L CB 0.075 42.158 42.059 0.039 0.000 1.143 248 L HN 0.937 nan 8.230 nan 0.000 0.452 249 c N 1.532 120.148 118.600 0.026 0.000 2.410 249 c HA -0.109 4.479 4.570 0.030 0.000 0.281 249 c C 1.965 176.058 174.090 0.006 0.000 1.318 249 c CA 0.819 57.145 56.329 -0.006 0.000 1.776 249 c CB -1.154 41.388 42.510 0.053 0.000 1.942 249 c HN 0.972 nan 8.230 nan 0.000 0.508 250 N N 1.042 119.757 118.700 0.026 0.000 2.322 250 N HA -0.050 4.708 4.740 0.030 0.000 0.194 250 N C -0.047 175.474 175.510 0.017 0.000 1.126 250 N CA 0.147 53.209 53.050 0.020 0.000 0.845 250 N CB -0.798 37.704 38.487 0.026 0.000 0.976 250 N HN 0.420 nan 8.380 nan 0.000 0.475 251 N N 1.833 120.545 118.700 0.020 0.000 2.414 251 N HA -0.082 4.676 4.740 0.030 0.000 0.268 251 N C 0.665 176.189 175.510 0.023 0.000 1.286 251 N CA 0.298 53.365 53.050 0.028 0.000 0.896 251 N CB 0.664 39.176 38.487 0.042 0.000 1.093 251 N HN 0.318 nan 8.380 nan 0.000 0.480 252 S N 2.869 118.583 115.700 0.022 0.000 2.593 252 S HA 0.100 4.588 4.470 0.030 0.000 0.217 252 S C 1.057 175.671 174.600 0.023 0.000 0.966 252 S CA 0.171 58.382 58.200 0.020 0.000 0.914 252 S CB 0.095 63.305 63.200 0.016 0.000 0.776 252 S HN 0.586 nan 8.310 nan 0.000 0.523 253 K N 0.778 121.195 120.400 0.029 0.000 2.361 253 K HA 0.274 4.612 4.320 0.030 0.000 0.196 253 K C 0.044 176.666 176.600 0.037 0.000 1.039 253 K CA -0.042 56.261 56.287 0.027 0.000 1.001 253 K CB -0.174 32.342 32.500 0.028 0.000 0.795 253 K HN 0.400 nan 8.250 nan 0.000 0.495 254 L N 4.492 125.750 121.223 0.058 0.000 2.601 254 L HA 0.011 4.369 4.340 0.030 0.000 0.277 254 L C -1.792 175.137 176.870 0.098 0.000 1.219 254 L CA -1.165 53.737 54.840 0.104 0.000 0.915 254 L CB -0.373 41.757 42.059 0.119 0.000 1.160 254 L HN 0.016 nan 8.230 nan 0.000 0.494 255 P HA 0.206 nan 4.420 nan 0.000 0.278 255 P C -0.719 176.628 177.300 0.077 0.000 1.258 255 P CA -0.499 62.607 63.100 0.011 0.000 0.811 255 P CB 1.213 32.844 31.700 -0.114 0.000 1.063 256 T N 1.384 115.961 114.554 0.039 0.000 2.771 256 T HA 0.409 4.777 4.350 0.030 0.000 0.281 256 T C -0.143 174.568 174.700 0.018 0.000 0.982 256 T CA -0.056 62.128 62.100 0.140 0.000 0.978 256 T CB -0.100 68.855 68.868 0.146 0.000 0.930 256 T HN 0.107 nan 8.240 nan 0.000 0.447 257 F N 2.524 122.529 119.950 0.091 0.000 2.484 257 F HA 0.260 4.805 4.527 0.031 0.000 0.360 257 F C 1.290 176.963 175.800 -0.212 0.000 1.101 257 F CA -0.074 57.844 58.000 -0.137 0.000 1.251 257 F CB 0.630 39.568 39.000 -0.104 0.000 1.132 257 F HN 0.451 nan 8.300 nan 0.000 0.570 258 E N 3.584 123.615 120.200 -0.282 0.000 2.218 258 E HA 0.355 4.723 4.350 0.030 0.000 0.263 258 E C -1.532 174.767 176.600 -0.503 0.000 0.879 258 E CA -0.642 55.637 56.400 -0.201 0.000 0.762 258 E CB 1.666 31.357 29.700 -0.015 0.000 1.166 258 E HN 0.292 nan 8.360 nan 0.000 0.415 259 F N 1.441 121.410 119.950 0.032 0.000 2.477 259 F HA 0.365 4.911 4.527 0.032 0.000 0.335 259 F C 0.406 176.191 175.800 -0.025 0.000 1.130 259 F CA -0.598 57.375 58.000 -0.045 0.000 0.948 259 F CB 2.049 41.039 39.000 -0.015 0.000 1.154 259 F HN 0.210 nan 8.300 nan 0.000 0.439 260 T N -0.901 113.707 114.554 0.089 0.000 2.906 260 T HA 0.856 5.225 4.350 0.030 0.000 0.295 260 T C -0.415 174.308 174.700 0.038 0.000 1.061 260 T CA -0.716 61.394 62.100 0.015 0.000 1.000 260 T CB 1.914 70.794 68.868 0.020 0.000 1.103 260 T HN 0.648 nan 8.240 nan 0.000 0.486 261 S N 0.425 116.132 115.700 0.011 0.000 2.851 261 S HA 0.554 5.042 4.470 0.030 0.000 0.313 261 S C 0.664 175.273 174.600 0.014 0.000 1.163 261 S CA -0.583 57.637 58.200 0.034 0.000 0.850 261 S CB 1.501 64.744 63.200 0.071 0.000 1.245 261 S HN 0.748 nan 8.310 nan 0.000 0.558 262 E N 0.370 120.584 120.200 0.022 0.000 2.347 262 E HA 0.068 4.436 4.350 0.030 0.000 0.196 262 E C 0.959 177.568 176.600 0.014 0.000 1.008 262 E CA 1.535 57.945 56.400 0.017 0.000 0.852 262 E CB -0.431 29.281 29.700 0.020 0.000 0.783 262 E HN 0.682 nan 8.360 nan 0.000 0.505 263 N N -1.333 117.380 118.700 0.022 0.000 2.348 263 N HA 0.255 5.013 4.740 0.030 0.000 0.183 263 N C 0.101 175.606 175.510 -0.009 0.000 1.094 263 N CA 0.475 53.541 53.050 0.027 0.000 0.885 263 N CB 1.490 40.017 38.487 0.065 0.000 1.065 263 N HN 0.101 nan 8.380 nan 0.000 0.472 264 G N -0.214 108.542 108.800 -0.072 0.000 2.682 264 G HA2 0.526 4.505 3.960 0.030 0.000 0.290 264 G HA3 0.526 4.505 3.960 0.030 0.000 0.290 264 G C -1.868 172.701 174.900 -0.553 0.000 1.425 264 G CA -0.563 44.367 45.100 -0.283 0.000 0.807 264 G HN -0.049 nan 8.290 nan 0.000 0.482 265 K N 0.047 119.976 120.400 -0.786 0.000 2.471 265 K HA 0.627 4.965 4.320 0.030 0.000 0.252 265 K C -1.818 174.294 176.600 -0.812 0.000 0.938 265 K CA -0.745 55.168 56.287 -0.623 0.000 0.796 265 K CB 1.566 33.928 32.500 -0.231 0.000 1.161 265 K HN 0.475 nan 8.250 nan 0.000 0.425 266 Y N 0.892 121.225 120.300 0.056 0.000 2.425 266 Y HA 0.390 4.958 4.550 0.030 0.000 0.344 266 Y C 0.087 176.135 175.900 0.246 0.000 0.969 266 Y CA -0.842 57.269 58.100 0.018 0.000 1.052 266 Y CB 2.289 40.653 38.460 -0.159 0.000 1.215 266 Y HN 0.587 nan 8.280 nan 0.000 0.451 267 T N 0.157 114.985 114.554 0.457 0.000 2.906 267 T HA 0.731 5.099 4.350 0.030 0.000 0.295 267 T C -1.611 173.341 174.700 0.420 0.000 1.061 267 T CA -0.810 61.521 62.100 0.385 0.000 1.000 267 T CB 1.980 70.997 68.868 0.248 0.000 1.103 267 T HN 0.439 nan 8.240 nan 0.000 0.486 268 L N 1.997 123.491 121.223 0.451 0.000 2.442 268 L HA 0.555 4.914 4.340 0.030 0.000 0.261 268 L C -0.613 176.616 176.870 0.598 0.000 1.000 268 L CA -0.387 54.736 54.840 0.471 0.000 0.882 268 L CB 1.131 43.534 42.059 0.575 0.000 1.207 268 L HN 0.744 nan 8.230 nan 0.000 0.443 269 E N 4.671 125.186 120.200 0.525 0.000 2.392 269 E HA 0.257 4.626 4.350 0.030 0.000 0.259 269 E C -1.752 174.997 176.600 0.249 0.000 1.108 269 E CA -1.389 55.264 56.400 0.422 0.000 0.916 269 E CB 0.285 30.187 29.700 0.336 0.000 0.989 269 E HN 0.335 nan 8.360 nan 0.000 0.432 270 P HA -0.256 nan 4.420 nan 0.000 0.217 270 P C 0.696 177.627 177.300 -0.615 0.000 1.151 270 P CA 1.652 64.283 63.100 -0.781 0.000 0.849 270 P CB 0.084 31.583 31.700 -0.335 0.000 0.787 271 E N -1.727 118.280 120.200 -0.320 0.000 2.333 271 E HA -0.212 4.156 4.350 0.030 0.000 0.198 271 E C 1.050 177.406 176.600 -0.407 0.000 1.007 271 E CA 1.109 57.291 56.400 -0.364 0.000 0.845 271 E CB -0.970 28.495 29.700 -0.393 0.000 0.766 271 E HN 0.362 nan 8.360 nan 0.000 0.507 272 Y N -0.419 119.820 120.300 -0.101 0.000 2.503 272 Y HA 0.043 4.612 4.550 0.031 0.000 0.278 272 Y C 1.156 177.111 175.900 0.092 0.000 1.111 272 Y CA 0.469 58.577 58.100 0.013 0.000 1.270 272 Y CB 0.264 38.775 38.460 0.086 0.000 1.063 272 Y HN 0.270 nan 8.280 nan 0.000 0.548 273 Y N -2.403 118.023 120.300 0.209 0.000 2.557 273 Y HA 0.524 5.092 4.550 0.030 0.000 0.247 273 Y C -0.519 175.440 175.900 0.098 0.000 1.164 273 Y CA -0.791 57.408 58.100 0.165 0.000 1.218 273 Y CB -0.279 38.315 38.460 0.223 0.000 1.210 273 Y HN -0.225 nan 8.280 nan 0.000 0.529 274 L N 2.486 123.641 121.223 -0.113 0.000 2.282 274 L HA 0.472 4.830 4.340 0.030 0.000 0.288 274 L C -0.827 175.954 176.870 -0.149 0.000 1.033 274 L CA -0.847 53.918 54.840 -0.125 0.000 0.807 274 L CB 1.673 43.564 42.059 -0.280 0.000 1.209 274 L HN 0.104 nan 8.230 nan 0.000 0.423 275 Q N 2.454 122.200 119.800 -0.090 0.000 2.322 275 Q HA 0.333 4.691 4.340 0.030 0.000 0.265 275 Q C -0.702 175.225 176.000 -0.122 0.000 0.985 275 Q CA -0.468 55.283 55.803 -0.087 0.000 0.849 275 Q CB 1.215 29.954 28.738 0.001 0.000 1.274 275 Q HN 0.297 nan 8.270 nan 0.000 0.449 276 H N 3.823 122.882 119.070 -0.020 0.000 2.848 276 H HA 0.165 4.739 4.556 0.030 0.000 0.317 276 H C 0.340 175.659 175.328 -0.016 0.000 1.046 276 H CA 0.425 56.463 56.048 -0.016 0.000 1.470 276 H CB 0.570 30.317 29.762 -0.024 0.000 1.483 276 H HN 0.625 nan 8.280 nan 0.000 0.548 277 I N -0.239 120.401 120.570 0.115 0.000 3.083 277 I HA 0.182 4.370 4.170 0.030 0.000 0.336 277 I C 1.113 177.268 176.117 0.064 0.000 1.497 277 I CA -0.364 60.976 61.300 0.066 0.000 0.936 277 I CB 0.575 38.602 38.000 0.046 0.000 1.671 277 I HN 0.333 nan 8.210 nan 0.000 0.535 278 E N 3.002 123.250 120.200 0.080 0.000 2.273 278 E HA -0.249 4.119 4.350 0.030 0.000 0.198 278 E C 1.260 177.878 176.600 0.029 0.000 1.002 278 E CA 1.939 58.371 56.400 0.054 0.000 0.828 278 E CB 0.114 29.834 29.700 0.032 0.000 0.747 278 E HN 0.821 nan 8.360 nan 0.000 0.491 279 D N -0.561 119.853 120.400 0.023 0.000 2.371 279 D HA -0.087 4.571 4.640 0.030 0.000 0.221 279 D C 1.674 177.982 176.300 0.014 0.000 0.986 279 D CA 0.361 54.369 54.000 0.013 0.000 0.899 279 D CB 0.066 40.871 40.800 0.008 0.000 0.902 279 D HN 0.113 nan 8.370 nan 0.000 0.530 280 V N -0.271 119.655 119.914 0.020 0.000 2.949 280 V HA 0.345 4.483 4.120 0.030 0.000 0.245 280 V C 1.279 177.385 176.094 0.020 0.000 1.086 280 V CA 0.867 63.178 62.300 0.018 0.000 1.097 280 V CB 0.647 32.483 31.823 0.022 0.000 0.762 280 V HN 0.497 nan 8.190 nan 0.000 0.470 281 G N 0.713 109.529 108.800 0.025 0.000 2.655 281 G HA2 0.448 4.427 3.960 0.030 0.000 0.296 281 G HA3 0.448 4.427 3.960 0.030 0.000 0.296 281 G C -3.396 171.523 174.900 0.031 0.000 1.485 281 G CA -0.887 44.228 45.100 0.025 0.000 0.869 281 G HN -0.134 nan 8.290 nan 0.000 0.540 282 P HA 0.217 nan 4.420 nan 0.000 0.262 282 P C 1.069 178.392 177.300 0.038 0.000 1.199 282 P CA 1.571 64.686 63.100 0.026 0.000 0.763 282 P CB 0.975 32.685 31.700 0.017 0.000 0.790 283 G N 2.084 110.915 108.800 0.052 0.000 2.225 283 G HA2 -0.270 3.709 3.960 0.030 0.000 0.267 283 G HA3 -0.270 3.709 3.960 0.030 0.000 0.267 283 G C -0.214 174.738 174.900 0.086 0.000 1.024 283 G CA -0.012 45.135 45.100 0.078 0.000 0.784 283 G HN 0.590 nan 8.290 nan 0.000 0.507 284 L N 0.232 121.505 121.223 0.082 0.000 2.292 284 L HA 0.757 5.115 4.340 0.030 0.000 0.284 284 L C 0.276 177.186 176.870 0.066 0.000 1.065 284 L CA -0.638 54.241 54.840 0.066 0.000 0.806 284 L CB 1.259 43.350 42.059 0.053 0.000 1.175 284 L HN 0.216 nan 8.230 nan 0.000 0.431 285 c N 4.996 123.615 118.600 0.032 0.000 2.634 285 c HA 0.640 5.228 4.570 0.030 0.000 0.313 285 c C 0.055 174.166 174.090 0.036 0.000 1.198 285 c CA -0.858 55.460 56.329 -0.018 0.000 1.605 285 c CB 1.583 44.020 42.510 -0.121 0.000 2.196 285 c HN 0.899 nan 8.230 nan 0.000 0.486 286 M N 2.819 122.444 119.600 0.042 0.000 2.318 286 M HA 0.577 5.075 4.480 0.030 0.000 0.347 286 M C -0.827 175.561 176.300 0.147 0.000 1.175 286 M CA -0.320 55.044 55.300 0.108 0.000 1.075 286 M CB 0.869 33.532 32.600 0.104 0.000 1.614 286 M HN 0.575 nan 8.290 nan 0.000 0.456 287 L N 5.080 126.436 121.223 0.222 0.000 2.295 287 L HA 0.310 4.669 4.340 0.030 0.000 0.288 287 L C 0.050 177.073 176.870 0.254 0.000 1.079 287 L CA 0.659 55.663 54.840 0.273 0.000 0.830 287 L CB -0.089 42.138 42.059 0.280 0.000 1.200 287 L HN 0.841 nan 8.230 nan 0.000 0.438 288 N N 5.636 124.492 118.700 0.260 0.000 3.115 288 N HA 0.192 4.951 4.740 0.030 0.000 0.305 288 N C -0.798 174.795 175.510 0.137 0.000 1.305 288 N CA -0.078 53.093 53.050 0.203 0.000 1.154 288 N CB -0.058 38.546 38.487 0.195 0.000 1.454 288 N HN 0.519 nan 8.380 nan 0.000 0.551 289 I N 1.205 121.819 120.570 0.074 0.000 2.608 289 I HA 0.438 4.626 4.170 0.030 0.000 0.295 289 I C -0.534 175.478 176.117 -0.175 0.000 1.049 289 I CA -0.836 60.440 61.300 -0.040 0.000 1.063 289 I CB 2.288 40.267 38.000 -0.036 0.000 1.248 289 I HN -0.039 nan 8.210 nan 0.000 0.424 290 I N 3.157 123.594 120.570 -0.222 0.000 2.582 290 I HA 0.412 4.601 4.170 0.030 0.000 0.292 290 I C 0.300 176.287 176.117 -0.217 0.000 1.066 290 I CA -0.675 60.392 61.300 -0.389 0.000 1.053 290 I CB 2.245 39.990 38.000 -0.426 0.000 1.241 290 I HN 0.646 nan 8.210 nan 0.000 0.421 291 G N 5.955 114.638 108.800 -0.195 0.000 2.338 291 G HA2 0.524 4.502 3.960 0.030 0.000 0.295 291 G HA3 0.524 4.502 3.960 0.030 0.000 0.295 291 G C -1.178 173.690 174.900 -0.053 0.000 1.132 291 G CA -0.073 44.980 45.100 -0.079 0.000 0.922 291 G HN 0.340 nan 8.290 nan 0.000 0.427 292 L N 2.341 123.547 121.223 -0.029 0.000 2.476 292 L HA 0.520 4.878 4.340 0.030 0.000 0.269 292 L C -1.599 175.306 176.870 0.059 0.000 0.965 292 L CA -0.855 53.988 54.840 0.006 0.000 0.845 292 L CB 2.393 44.484 42.059 0.053 0.000 1.259 292 L HN 0.305 nan 8.230 nan 0.000 0.403 293 D N 4.723 125.124 120.400 0.003 0.000 2.233 293 D HA 0.441 5.099 4.640 0.030 0.000 0.240 293 D C -0.690 175.606 176.300 -0.007 0.000 1.074 293 D CA 0.474 54.497 54.000 0.039 0.000 0.838 293 D CB 1.015 41.815 40.800 0.000 0.000 1.124 293 D HN 0.274 nan 8.370 nan 0.000 0.475 294 F N 1.337 121.222 119.950 -0.109 0.000 2.509 294 F HA 0.303 4.848 4.527 0.031 0.000 0.334 294 F C -0.933 174.818 175.800 -0.083 0.000 1.060 294 F CA -1.939 55.999 58.000 -0.103 0.000 0.997 294 F CB 0.930 39.850 39.000 -0.134 0.000 1.271 294 F HN 0.198 nan 8.300 nan 0.000 0.488 295 P HA -0.128 nan 4.420 nan 0.000 0.217 295 P C -0.592 176.736 177.300 0.046 0.000 1.148 295 P CA 1.170 64.298 63.100 0.048 0.000 0.828 295 P CB -0.055 31.662 31.700 0.029 0.000 0.783 296 V N -7.321 112.627 119.914 0.056 0.000 2.962 296 V HA 0.591 4.729 4.120 0.030 0.000 0.313 296 V C -2.934 173.146 176.094 -0.023 0.000 1.099 296 V CA -3.370 58.939 62.300 0.015 0.000 0.971 296 V CB 1.396 33.222 31.823 0.005 0.000 1.028 296 V HN -0.319 nan 8.190 nan 0.000 0.430 297 P HA 0.173 nan 4.420 nan 0.000 0.253 297 P C -0.398 176.768 177.300 -0.223 0.000 1.159 297 P CA 1.110 64.138 63.100 -0.120 0.000 0.779 297 P CB -0.100 31.576 31.700 -0.041 0.000 0.745 298 T N 3.732 118.038 114.554 -0.413 0.000 2.912 298 T HA 0.583 4.952 4.350 0.030 0.000 0.299 298 T C -0.832 173.421 174.700 -0.745 0.000 1.052 298 T CA -0.257 61.489 62.100 -0.590 0.000 0.996 298 T CB 0.809 69.038 68.868 -1.065 0.000 1.070 298 T HN -0.041 nan 8.240 nan 0.000 0.465 299 F N 1.537 121.215 119.950 -0.454 0.000 2.520 299 F HA 0.614 5.159 4.527 0.030 0.000 0.322 299 F C 0.020 175.560 175.800 -0.433 0.000 1.103 299 F CA -1.055 56.710 58.000 -0.392 0.000 0.926 299 F CB 1.395 40.176 39.000 -0.364 0.000 1.154 299 F HN 0.325 nan 8.300 nan 0.000 0.453 300 I N 4.750 125.226 120.570 -0.156 0.000 2.307 300 I HA 0.241 4.429 4.170 0.030 0.000 0.289 300 I C -0.685 175.321 176.117 -0.184 0.000 1.021 300 I CA -0.458 60.751 61.300 -0.152 0.000 1.224 300 I CB 1.021 39.002 38.000 -0.030 0.000 1.376 300 I HN 0.389 nan 8.210 nan 0.000 0.470 301 L N 7.301 128.337 121.223 -0.312 0.000 2.375 301 L HA 0.335 4.693 4.340 0.030 0.000 0.276 301 L C 1.058 177.844 176.870 -0.139 0.000 1.162 301 L CA -0.281 54.302 54.840 -0.428 0.000 0.991 301 L CB -0.025 41.413 42.059 -1.036 0.000 1.315 301 L HN 0.674 nan 8.230 nan 0.000 0.431 302 G N 0.769 109.552 108.800 -0.029 0.000 2.546 302 G HA2 0.030 4.009 3.960 0.030 0.000 0.239 302 G HA3 0.030 4.009 3.960 0.030 0.000 0.239 302 G C 0.506 175.467 174.900 0.101 0.000 1.476 302 G CA -0.238 44.891 45.100 0.048 0.000 1.064 302 G HN 0.479 nan 8.290 nan 0.000 0.561 303 D N 0.446 120.903 120.400 0.096 0.000 2.158 303 D HA -0.092 4.566 4.640 0.030 0.000 0.197 303 D C -0.075 176.286 176.300 0.101 0.000 0.995 303 D CA 1.356 55.412 54.000 0.094 0.000 0.846 303 D CB -1.141 39.724 40.800 0.109 0.000 0.941 303 D HN 0.119 nan 8.370 nan 0.000 0.456 304 P HA -0.114 nan 4.420 nan 0.000 0.217 304 P C 1.483 178.887 177.300 0.174 0.000 1.150 304 P CA 0.720 63.919 63.100 0.165 0.000 0.832 304 P CB -0.106 31.709 31.700 0.193 0.000 0.787 305 F N -0.540 119.426 119.950 0.026 0.000 2.128 305 F HA -0.065 4.479 4.527 0.028 0.000 0.295 305 F C 2.130 177.956 175.800 0.043 0.000 1.100 305 F CA 1.466 59.481 58.000 0.025 0.000 1.260 305 F CB -0.546 38.403 39.000 -0.086 0.000 1.009 305 F HN -0.264 nan 8.300 nan 0.000 0.476 306 M N -0.358 119.356 119.600 0.190 0.000 2.296 306 M HA -0.147 4.351 4.480 0.030 0.000 0.265 306 M C 2.155 178.423 176.300 -0.053 0.000 1.064 306 M CA 1.290 56.633 55.300 0.071 0.000 1.109 306 M CB -0.355 32.283 32.600 0.065 0.000 1.396 306 M HN 0.053 nan 8.290 nan 0.000 0.430 307 R N 0.150 120.618 120.500 -0.054 0.000 2.115 307 R HA -0.122 4.237 4.340 0.030 0.000 0.230 307 R C 2.216 178.456 176.300 -0.099 0.000 1.111 307 R CA 1.125 57.179 56.100 -0.077 0.000 0.976 307 R CB -0.115 30.180 30.300 -0.008 0.000 0.870 307 R HN 0.339 nan 8.270 nan 0.000 0.445 308 K N -0.479 119.783 120.400 -0.229 0.000 2.166 308 K HA -0.027 4.311 4.320 0.030 0.000 0.201 308 K C -0.323 175.879 176.600 -0.664 0.000 1.052 308 K CA 0.750 56.721 56.287 -0.526 0.000 0.969 308 K CB 0.334 32.180 32.500 -1.089 0.000 0.761 308 K HN -0.005 nan 8.250 nan 0.000 0.459 309 Y N 0.259 120.334 120.300 -0.374 0.000 2.328 309 Y HA 0.211 4.778 4.550 0.029 0.000 0.337 309 Y C -0.365 175.493 175.900 -0.069 0.000 0.966 309 Y CA -1.355 56.577 58.100 -0.280 0.000 1.136 309 Y CB 0.954 39.047 38.460 -0.610 0.000 1.170 309 Y HN -0.053 nan 8.280 nan 0.000 0.470 310 F N 4.366 124.358 119.950 0.070 0.000 2.529 310 F HA 0.360 4.901 4.527 0.023 0.000 0.365 310 F C 0.284 176.073 175.800 -0.018 0.000 1.102 310 F CA 0.030 58.092 58.000 0.103 0.000 1.271 310 F CB 0.592 39.720 39.000 0.214 0.000 1.120 310 F HN 0.510 nan 8.300 nan 0.000 0.579 311 T N 4.269 118.404 114.554 -0.698 0.000 2.900 311 T HA 0.606 4.974 4.350 0.030 0.000 0.295 311 T C -0.884 173.222 174.700 -0.991 0.000 1.044 311 T CA -0.758 60.888 62.100 -0.755 0.000 0.995 311 T CB 1.398 69.957 68.868 -0.514 0.000 1.072 311 T HN 0.860 nan 8.240 nan 0.000 0.473 312 V N 1.594 120.904 119.914 -1.007 0.000 2.588 312 V HA 0.809 4.947 4.120 0.030 0.000 0.304 312 V C -1.825 173.655 176.094 -1.024 0.000 1.042 312 V CA -1.251 60.577 62.300 -0.787 0.000 0.877 312 V CB 1.123 32.666 31.823 -0.466 0.000 0.996 312 V HN 0.884 nan 8.190 nan 0.000 0.425 313 F N 4.526 123.840 119.950 -1.059 0.000 2.347 313 F HA 0.522 5.064 4.527 0.025 0.000 0.366 313 F C 0.218 175.460 175.800 -0.930 0.000 1.107 313 F CA -0.411 56.704 58.000 -1.474 0.000 1.058 313 F CB 1.397 38.731 39.000 -2.777 0.000 1.236 313 F HN 0.532 nan 8.300 nan 0.000 0.456 314 D N 3.158 123.435 120.400 -0.204 0.000 2.412 314 D HA 0.131 4.789 4.640 0.030 0.000 0.224 314 D C 0.343 176.768 176.300 0.208 0.000 1.093 314 D CA -0.177 53.853 54.000 0.050 0.000 0.850 314 D CB 0.708 41.584 40.800 0.126 0.000 1.046 314 D HN 0.453 nan 8.370 nan 0.000 0.507 315 Y N 1.686 122.073 120.300 0.144 0.000 2.220 315 Y HA -0.120 4.442 4.550 0.019 0.000 0.291 315 Y C 1.986 177.823 175.900 -0.106 0.000 1.129 315 Y CA 0.649 58.702 58.100 -0.078 0.000 1.161 315 Y CB 0.223 38.523 38.460 -0.267 0.000 0.997 315 Y HN 0.359 nan 8.280 nan 0.000 0.522 316 D N -0.000 120.493 120.400 0.155 0.000 2.104 316 D HA -0.175 4.484 4.640 0.030 0.000 0.194 316 D C 0.997 177.383 176.300 0.144 0.000 0.994 316 D CA 1.577 55.647 54.000 0.117 0.000 0.830 316 D CB -0.547 40.316 40.800 0.104 0.000 0.959 316 D HN 0.465 nan 8.370 nan 0.000 0.452 317 N N -0.425 118.359 118.700 0.141 0.000 2.280 317 N HA -0.008 4.750 4.740 0.030 0.000 0.192 317 N C -0.603 175.083 175.510 0.294 0.000 1.109 317 N CA -0.085 53.070 53.050 0.175 0.000 0.855 317 N CB 0.161 38.677 38.487 0.049 0.000 0.974 317 N HN 0.179 nan 8.380 nan 0.000 0.482 318 H N -0.010 119.245 119.070 0.307 0.000 2.604 318 H HA -0.149 4.427 4.556 0.032 0.000 0.321 318 H C -0.473 174.998 175.328 0.239 0.000 1.132 318 H CA 0.997 57.235 56.048 0.316 0.000 1.129 318 H CB -1.743 28.093 29.762 0.122 0.000 1.526 318 H HN 0.432 nan 8.280 nan 0.000 0.415 319 S N -1.835 114.088 115.700 0.372 0.000 2.656 319 S HA 0.717 5.205 4.470 0.030 0.000 0.273 319 S C -0.433 174.302 174.600 0.224 0.000 1.168 319 S CA -0.873 57.498 58.200 0.284 0.000 0.817 319 S CB 3.319 66.677 63.200 0.264 0.000 1.146 319 S HN 0.063 nan 8.310 nan 0.000 0.475 320 V N 0.973 120.912 119.914 0.043 0.000 2.487 320 V HA 0.762 4.900 4.120 0.030 0.000 0.298 320 V C 0.673 176.523 176.094 -0.406 0.000 1.028 320 V CA -0.112 62.002 62.300 -0.310 0.000 0.860 320 V CB 1.440 33.037 31.823 -0.377 0.000 0.991 320 V HN 1.210 nan 8.190 nan 0.000 0.427 321 G N 4.777 113.176 108.800 -0.668 0.000 2.367 321 G HA2 0.757 4.735 3.960 0.030 0.000 0.314 321 G HA3 0.757 4.735 3.960 0.030 0.000 0.314 321 G C -0.903 173.569 174.900 -0.714 0.000 1.130 321 G CA -0.412 44.103 45.100 -0.975 0.000 0.864 321 G HN 0.602 nan 8.290 nan 0.000 0.486 322 I N 0.924 121.167 120.570 -0.546 0.000 2.582 322 I HA 0.683 4.871 4.170 0.030 0.000 0.292 322 I C 0.009 176.039 176.117 -0.146 0.000 1.066 322 I CA -0.803 60.265 61.300 -0.386 0.000 1.053 322 I CB 2.350 39.988 38.000 -0.605 0.000 1.241 322 I HN 0.663 nan 8.210 nan 0.000 0.421 323 A N 5.678 128.516 122.820 0.030 0.000 2.594 323 A HA 0.700 5.038 4.320 0.030 0.000 0.295 323 A C -1.133 176.676 177.584 0.375 0.000 1.071 323 A CA -0.615 51.532 52.037 0.182 0.000 0.685 323 A CB 1.313 20.253 19.000 -0.099 0.000 1.285 323 A HN 0.649 nan 8.150 nan 0.000 0.405 324 L N 1.683 123.104 121.223 0.328 0.000 2.513 324 L HA 0.320 4.678 4.340 0.030 0.000 0.272 324 L C 1.095 178.071 176.870 0.177 0.000 1.187 324 L CA 0.032 54.928 54.840 0.093 0.000 0.895 324 L CB 0.705 42.797 42.059 0.053 0.000 1.147 324 L HN 0.864 nan 8.230 nan 0.000 0.483 325 A N 5.461 128.351 122.820 0.116 0.000 2.388 325 A HA 0.261 4.599 4.320 0.030 0.000 0.257 325 A C 0.125 177.856 177.584 0.244 0.000 1.095 325 A CA -0.482 51.733 52.037 0.296 0.000 0.791 325 A CB 0.242 19.401 19.000 0.265 0.000 1.029 325 A HN 0.689 nan 8.150 nan 0.000 0.489 326 K N 1.025 121.600 120.400 0.292 0.000 2.382 326 K HA 0.057 4.395 4.320 0.030 0.000 0.275 326 K C 0.310 177.035 176.600 0.208 0.000 1.009 326 K CA -0.227 56.154 56.287 0.157 0.000 0.970 326 K CB 0.708 33.218 32.500 0.015 0.000 0.934 326 K HN 0.562 nan 8.250 nan 0.000 0.479 327 K N 1.394 121.871 120.400 0.129 0.000 2.217 327 K HA -0.027 4.311 4.320 0.030 0.000 0.202 327 K C 0.832 177.502 176.600 0.115 0.000 1.051 327 K CA 1.297 57.675 56.287 0.152 0.000 0.952 327 K CB 0.188 32.758 32.500 0.118 0.000 0.736 327 K HN 0.476 nan 8.250 nan 0.000 0.453 328 N N -1.262 117.462 118.700 0.040 0.000 2.028 328 N HA 0.161 4.919 4.740 0.030 0.000 0.230 328 N C -0.496 174.988 175.510 -0.044 0.000 1.354 328 N CA 0.071 53.121 53.050 0.002 0.000 0.855 328 N CB 1.228 39.737 38.487 0.037 0.000 1.111 328 N HN -0.076 nan 8.380 nan 0.000 0.480 329 L N 0.000 121.176 121.223 -0.078 0.000 2.949 329 L HA 0.000 4.358 4.340 0.030 0.000 0.249 329 L CA 0.000 54.748 54.840 -0.153 0.000 0.813 329 L CB 0.000 41.956 42.059 -0.171 0.000 0.961 329 L HN 0.000 nan 8.230 nan 0.000 0.502