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 1lee_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 AHVGNISLEK ANCIVDSGTS AITVPTDFLN KMLQNLDVIK VPFLPFYVTL 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 0.000 176.872 176.870 0.003 0.000 1.165 -1 L CA 0.000 54.845 54.840 0.009 0.000 0.813 -1 L CB 0.000 42.068 42.059 0.015 0.000 0.961 0 G N 2.724 111.522 108.800 -0.004 0.000 2.526 0 G HA2 0.398 4.358 3.960 -0.001 0.000 0.293 0 G HA3 0.398 4.358 3.960 -0.001 0.000 0.293 0 G C 0.783 175.674 174.900 -0.016 0.000 0.882 0 G CA 1.046 46.138 45.100 -0.012 0.000 1.656 0 G HN 1.079 nan 8.290 nan 0.000 0.474 1 S N 1.320 117.010 115.700 -0.018 0.000 4.157 1 S HA -0.351 4.118 4.470 -0.001 0.000 0.552 1 S C 1.511 176.108 174.600 -0.006 0.000 1.867 1 S CA 2.290 60.477 58.200 -0.022 0.000 4.248 1 S CB -1.588 61.584 63.200 -0.047 0.000 0.222 1 S HN 2.331 nan 8.310 nan 0.000 0.457 2 S N 0.642 116.336 115.700 -0.010 0.000 3.883 2 S HA -0.124 4.346 4.470 -0.001 0.000 0.629 2 S C -0.952 173.650 174.600 0.003 0.000 2.196 2 S CA 1.666 59.865 58.200 -0.001 0.000 3.723 2 S CB -1.664 61.542 63.200 0.010 0.000 0.251 2 S HN 2.202 nan 8.310 nan 0.000 0.932 3 N N 1.241 119.952 118.700 0.019 0.000 4.189 3 N HA -0.111 4.629 4.740 -0.001 0.000 0.324 3 N C -1.524 174.001 175.510 0.025 0.000 2.163 3 N CA 1.004 54.073 53.050 0.032 0.000 2.977 3 N CB -0.815 37.703 38.487 0.051 0.000 0.306 3 N HN 0.823 nan 8.380 nan 0.000 0.759 4 D N 1.232 121.652 120.400 0.033 0.000 2.412 4 D HA 0.355 4.994 4.640 -0.001 0.000 0.224 4 D C -0.877 175.451 176.300 0.048 0.000 1.093 4 D CA -0.263 53.754 54.000 0.029 0.000 0.850 4 D CB 0.112 40.920 40.800 0.013 0.000 1.046 4 D HN 0.320 nan 8.370 nan 0.000 0.507 5 N N 3.289 122.027 118.700 0.064 0.000 2.426 5 N HA 0.415 5.154 4.740 -0.001 0.000 0.275 5 N C -0.532 175.095 175.510 0.194 0.000 1.019 5 N CA -0.384 52.742 53.050 0.127 0.000 0.941 5 N CB 1.606 40.130 38.487 0.062 0.000 1.123 5 N HN 0.354 nan 8.380 nan 0.000 0.486 6 I N 0.940 121.638 120.570 0.214 0.000 2.355 6 I HA 0.200 4.369 4.170 -0.001 0.000 0.288 6 I C 0.320 176.571 176.117 0.223 0.000 0.999 6 I CA -0.672 60.733 61.300 0.174 0.000 1.163 6 I CB 1.417 39.458 38.000 0.068 0.000 1.316 6 I HN 0.460 nan 8.210 nan 0.000 0.454 7 E N 6.473 126.774 120.200 0.167 0.000 2.360 7 E HA 0.327 4.677 4.350 -0.001 0.000 0.269 7 E C -1.153 175.416 176.600 -0.053 0.000 1.022 7 E CA -0.364 55.969 56.400 -0.111 0.000 0.887 7 E CB 0.916 30.556 29.700 -0.100 0.000 0.990 7 E HN 0.459 nan 8.360 nan 0.000 0.426 8 L N 4.239 125.377 121.223 -0.142 0.000 2.295 8 L HA 0.382 4.722 4.340 -0.001 0.000 0.285 8 L C -0.730 176.156 176.870 0.026 0.000 1.035 8 L CA -1.072 53.790 54.840 0.037 0.000 0.806 8 L CB 1.658 43.704 42.059 -0.021 0.000 1.214 8 L HN 0.325 nan 8.230 nan 0.000 0.426 9 V N 1.756 121.766 119.914 0.159 0.000 2.350 9 V HA 0.134 4.253 4.120 -0.001 0.000 0.276 9 V C -0.095 176.120 176.094 0.202 0.000 1.028 9 V CA -0.572 61.825 62.300 0.163 0.000 0.860 9 V CB 1.583 33.535 31.823 0.214 0.000 0.990 9 V HN 0.737 nan 8.190 nan 0.000 0.453 10 D N 3.659 124.148 120.400 0.150 0.000 2.339 10 D HA 0.287 4.926 4.640 -0.001 0.000 0.245 10 D C -0.751 175.702 176.300 0.255 0.000 1.115 10 D CA -0.026 54.067 54.000 0.156 0.000 0.917 10 D CB 0.926 41.779 40.800 0.089 0.000 1.192 10 D HN 0.434 nan 8.370 nan 0.000 0.428 11 F N 3.172 123.139 119.950 0.028 0.000 2.716 11 F HA 0.203 4.729 4.527 -0.001 0.000 0.354 11 F C -0.394 175.366 175.800 -0.066 0.000 1.168 11 F CA -0.681 57.343 58.000 0.040 0.000 1.045 11 F CB 0.835 39.900 39.000 0.108 0.000 1.311 11 F HN 0.320 nan 8.300 nan 0.000 0.477 12 Q N 4.272 123.656 119.800 -0.694 0.000 2.450 12 Q HA -0.384 3.955 4.340 -0.001 0.000 0.255 12 Q C 0.471 176.048 176.000 -0.705 0.000 1.003 12 Q CA 1.598 56.795 55.803 -1.010 0.000 1.097 12 Q CB -1.967 26.126 28.738 -1.074 0.000 1.544 12 Q HN 1.090 nan 8.270 nan 0.000 0.531 13 N N -1.678 116.781 118.700 -0.402 0.000 2.878 13 N HA -0.245 4.495 4.740 -0.001 0.000 0.247 13 N C 0.606 176.016 175.510 -0.167 0.000 1.021 13 N CA 0.887 53.825 53.050 -0.186 0.000 0.873 13 N CB -0.741 37.662 38.487 -0.139 0.000 1.128 13 N HN 0.432 nan 8.380 nan 0.000 0.571 14 I N -0.313 120.104 120.570 -0.256 0.000 2.685 14 I HA 0.100 4.269 4.170 -0.001 0.000 0.251 14 I C 0.907 177.000 176.117 -0.040 0.000 1.102 14 I CA 0.957 62.161 61.300 -0.160 0.000 1.442 14 I CB 0.082 37.932 38.000 -0.250 0.000 1.194 14 I HN 0.046 nan 8.210 nan 0.000 0.448 15 M N 0.222 119.824 119.600 0.004 0.000 2.667 15 M HA 0.488 4.967 4.480 -0.001 0.000 0.286 15 M C -1.364 174.837 176.300 -0.166 0.000 1.270 15 M CA -0.751 54.502 55.300 -0.078 0.000 0.826 15 M CB 2.892 35.496 32.600 0.006 0.000 1.743 15 M HN -0.013 nan 8.290 nan 0.000 0.460 16 F N -0.780 118.852 119.950 -0.530 0.000 2.645 16 F HA 0.872 5.398 4.527 -0.001 0.000 0.310 16 F C -2.101 173.249 175.800 -0.751 0.000 1.102 16 F CA -1.154 56.544 58.000 -0.504 0.000 0.952 16 F CB 1.127 39.998 39.000 -0.214 0.000 1.326 16 F HN 0.527 nan 8.300 nan 0.000 0.456 17 Y N 0.148 120.571 120.300 0.205 0.000 2.609 17 Y HA 0.847 5.397 4.550 -0.001 0.000 0.342 17 Y C 0.197 176.222 175.900 0.208 0.000 1.058 17 Y CA -1.428 56.730 58.100 0.097 0.000 1.055 17 Y CB 2.475 40.976 38.460 0.068 0.000 1.292 17 Y HN 1.021 nan 8.280 nan 0.000 0.476 18 G N 0.076 109.083 108.800 0.345 0.000 2.660 18 G HA2 0.550 4.510 3.960 -0.001 0.000 0.294 18 G HA3 0.550 4.510 3.960 -0.001 0.000 0.294 18 G C -2.074 172.982 174.900 0.260 0.000 1.369 18 G CA -0.735 44.523 45.100 0.264 0.000 0.912 18 G HN 0.389 nan 8.290 nan 0.000 0.479 19 D N -0.169 120.350 120.400 0.197 0.000 2.185 19 D HA 0.756 5.396 4.640 -0.001 0.000 0.247 19 D C 0.128 176.545 176.300 0.194 0.000 1.027 19 D CA 0.155 54.279 54.000 0.207 0.000 0.861 19 D CB 2.013 42.877 40.800 0.106 0.000 1.202 19 D HN 0.658 nan 8.370 nan 0.000 0.453 20 A N 1.452 124.456 122.820 0.307 0.000 2.569 20 A HA 0.749 5.068 4.320 -0.001 0.000 0.290 20 A C -1.151 176.609 177.584 0.294 0.000 1.136 20 A CA -0.723 51.426 52.037 0.185 0.000 0.710 20 A CB 1.439 20.395 19.000 -0.074 0.000 1.303 20 A HN 0.409 nan 8.150 nan 0.000 0.413 21 E N -0.862 119.440 120.200 0.170 0.000 2.343 21 E HA 0.658 5.008 4.350 -0.001 0.000 0.270 21 E C -1.267 175.414 176.600 0.136 0.000 0.895 21 E CA -0.609 55.910 56.400 0.198 0.000 0.767 21 E CB 2.322 32.075 29.700 0.089 0.000 1.248 21 E HN 0.482 nan 8.360 nan 0.000 0.440 22 V N 0.754 120.794 119.914 0.210 0.000 2.823 22 V HA 0.936 5.055 4.120 -0.001 0.000 0.312 22 V C 0.210 176.419 176.094 0.191 0.000 1.072 22 V CA -0.263 62.047 62.300 0.017 0.000 0.937 22 V CB 1.544 33.113 31.823 -0.424 0.000 1.013 22 V HN 0.877 nan 8.190 nan 0.000 0.430 23 G N 3.175 112.087 108.800 0.185 0.000 2.692 23 G HA2 -0.083 3.877 3.960 -0.001 0.000 0.686 23 G HA3 -0.083 3.877 3.960 -0.001 0.000 0.686 23 G C 0.075 175.083 174.900 0.179 0.000 1.243 23 G CA 0.023 45.292 45.100 0.281 0.000 0.782 23 G HN 1.097 nan 8.290 nan 0.000 0.625 24 D N 0.087 120.589 120.400 0.170 0.000 2.350 24 D HA -0.116 4.523 4.640 -0.001 0.000 0.216 24 D C 1.474 177.832 176.300 0.097 0.000 0.968 24 D CA 1.396 55.467 54.000 0.118 0.000 0.894 24 D CB -0.211 40.655 40.800 0.110 0.000 0.909 24 D HN 0.626 nan 8.370 nan 0.000 0.520 25 N N 0.472 119.237 118.700 0.109 0.000 2.270 25 N HA -0.101 4.639 4.740 -0.001 0.000 0.198 25 N C -0.240 175.312 175.510 0.070 0.000 1.117 25 N CA -0.089 53.008 53.050 0.079 0.000 0.845 25 N CB -0.325 38.206 38.487 0.072 0.000 0.980 25 N HN 0.186 nan 8.380 nan 0.000 0.486 26 Q N 0.536 120.389 119.800 0.088 0.000 2.443 26 Q HA -0.209 4.131 4.340 -0.001 0.000 0.337 26 Q C -0.985 175.039 176.000 0.041 0.000 1.401 26 Q CA 0.529 56.375 55.803 0.071 0.000 0.943 26 Q CB -1.629 27.135 28.738 0.042 0.000 1.177 26 Q HN 0.613 nan 8.270 nan 0.000 0.394 27 Q N 1.817 121.665 119.800 0.080 0.000 2.311 27 Q HA 0.171 4.510 4.340 -0.001 0.000 0.272 27 Q C -1.913 173.939 176.000 -0.247 0.000 1.012 27 Q CA -1.201 54.570 55.803 -0.052 0.000 0.891 27 Q CB 0.439 29.233 28.738 0.093 0.000 1.201 27 Q HN 0.224 nan 8.270 nan 0.000 0.391 28 P HA 0.229 nan 4.420 nan 0.000 0.285 28 P C -1.186 175.474 177.300 -1.066 0.000 1.259 28 P CA -0.004 62.772 63.100 -0.541 0.000 0.794 28 P CB 0.607 32.051 31.700 -0.426 0.000 0.940 29 F N -0.483 119.311 119.950 -0.259 0.000 2.631 29 F HA 0.350 4.878 4.527 0.001 0.000 0.308 29 F C 0.355 175.937 175.800 -0.364 0.000 1.097 29 F CA -0.476 57.294 58.000 -0.384 0.000 0.952 29 F CB 1.945 40.640 39.000 -0.509 0.000 1.307 29 F HN 0.047 nan 8.300 nan 0.000 0.450 30 T N 2.582 117.007 114.554 -0.215 0.000 2.794 30 T HA 0.667 5.017 4.350 -0.001 0.000 0.280 30 T C -1.083 173.451 174.700 -0.277 0.000 0.987 30 T CA -0.311 61.719 62.100 -0.117 0.000 0.993 30 T CB 0.426 69.241 68.868 -0.089 0.000 0.939 30 T HN 0.247 nan 8.240 nan 0.000 0.449 31 F N 1.587 121.563 119.950 0.043 0.000 2.593 31 F HA 0.565 5.092 4.527 -0.000 0.000 0.320 31 F C 0.078 175.842 175.800 -0.061 0.000 1.060 31 F CA -1.401 56.561 58.000 -0.062 0.000 0.940 31 F CB 1.188 40.113 39.000 -0.124 0.000 1.268 31 F HN 0.228 nan 8.300 nan 0.000 0.475 32 I N 3.487 124.008 120.570 -0.082 0.000 2.325 32 I HA 0.204 4.374 4.170 -0.001 0.000 0.291 32 I C -0.401 175.634 176.117 -0.137 0.000 1.019 32 I CA -0.238 60.916 61.300 -0.242 0.000 1.302 32 I CB 0.826 38.508 38.000 -0.531 0.000 1.401 32 I HN 0.361 nan 8.210 nan 0.000 0.485 33 L N 6.381 127.548 121.223 -0.092 0.000 2.283 33 L HA 0.226 4.566 4.340 -0.001 0.000 0.287 33 L C -0.133 176.720 176.870 -0.029 0.000 1.073 33 L CA -0.186 54.666 54.840 0.020 0.000 0.822 33 L CB 0.427 42.642 42.059 0.259 0.000 1.186 33 L HN 0.480 nan 8.230 nan 0.000 0.436 34 D N 1.386 121.760 120.400 -0.044 0.000 2.461 34 D HA 0.117 4.757 4.640 -0.001 0.000 0.240 34 D C 1.207 177.537 176.300 0.051 0.000 1.094 34 D CA -0.427 53.556 54.000 -0.028 0.000 0.868 34 D CB 1.343 42.134 40.800 -0.014 0.000 1.062 34 D HN 0.541 nan 8.370 nan 0.000 0.530 35 T N 0.019 114.594 114.554 0.035 0.000 3.098 35 T HA 0.041 4.390 4.350 -0.001 0.000 0.266 35 T C 1.510 176.425 174.700 0.358 0.000 1.145 35 T CA 0.381 62.588 62.100 0.177 0.000 1.092 35 T CB 0.058 68.900 68.868 -0.044 0.000 0.908 35 T HN 0.323 nan 8.240 nan 0.000 0.526 36 G N 0.763 109.727 108.800 0.273 0.000 3.434 36 G HA2 0.466 4.425 3.960 -0.001 0.000 0.258 36 G HA3 0.466 4.425 3.960 -0.001 0.000 0.258 36 G C 0.180 175.280 174.900 0.333 0.000 1.128 36 G CA 0.027 45.363 45.100 0.393 0.000 0.792 36 G HN 0.765 nan 8.290 nan 0.000 0.539 37 S N -2.285 113.554 115.700 0.233 0.000 2.656 37 S HA 0.713 5.182 4.470 -0.001 0.000 0.273 37 S C -0.311 174.374 174.600 0.141 0.000 1.168 37 S CA -0.119 58.192 58.200 0.185 0.000 0.817 37 S CB 1.810 65.206 63.200 0.327 0.000 1.146 37 S HN 0.731 nan 8.310 nan 0.000 0.475 38 A N 0.705 123.592 122.820 0.111 0.000 2.594 38 A HA 0.631 4.950 4.320 -0.001 0.000 0.292 38 A C -0.422 177.247 177.584 0.142 0.000 1.026 38 A CA -0.483 51.623 52.037 0.115 0.000 0.983 38 A CB -0.834 18.214 19.000 0.081 0.000 1.233 38 A HN 0.707 nan 8.150 nan 0.000 0.519 39 N N -0.909 117.898 118.700 0.177 0.000 2.284 39 N HA 0.634 5.373 4.740 -0.001 0.000 0.289 39 N C -1.330 174.336 175.510 0.261 0.000 1.179 39 N CA -0.425 52.767 53.050 0.237 0.000 0.774 39 N CB 2.161 40.787 38.487 0.233 0.000 1.548 39 N HN 0.256 nan 8.380 nan 0.000 0.473 40 L N 2.203 123.603 121.223 0.295 0.000 2.329 40 L HA 0.694 5.034 4.340 -0.001 0.000 0.279 40 L C -1.331 175.772 176.870 0.389 0.000 1.014 40 L CA -0.608 54.350 54.840 0.196 0.000 0.814 40 L CB 0.738 42.861 42.059 0.107 0.000 1.257 40 L HN 0.703 nan 8.230 nan 0.000 0.424 41 W N 5.056 126.483 121.300 0.210 0.000 3.127 41 W HA 0.678 5.337 4.660 -0.000 0.000 0.330 41 W C -2.166 174.448 176.519 0.158 0.000 1.187 41 W CA -1.029 56.423 57.345 0.178 0.000 1.198 41 W CB 0.936 30.442 29.460 0.076 0.000 1.408 41 W HN 0.397 nan 8.180 nan 0.000 0.529 42 V N -0.489 119.647 119.914 0.369 0.000 2.841 42 V HA 0.630 4.749 4.120 -0.001 0.000 0.310 42 V C -2.606 173.644 176.094 0.260 0.000 1.090 42 V CA -2.717 59.583 62.300 -0.000 0.000 0.930 42 V CB 2.072 33.497 31.823 -0.663 0.000 1.014 42 V HN 0.391 nan 8.190 nan 0.000 0.425 43 P HA 0.207 nan 4.420 nan 0.000 0.276 43 P C -0.067 177.408 177.300 0.291 0.000 1.230 43 P CA 0.434 63.735 63.100 0.335 0.000 0.776 43 P CB 1.587 33.539 31.700 0.421 0.000 0.888 44 S N 2.101 117.936 115.700 0.225 0.000 2.632 44 S HA 0.077 4.547 4.470 -0.001 0.000 0.267 44 S C 1.365 176.074 174.600 0.181 0.000 1.276 44 S CA -0.691 57.642 58.200 0.223 0.000 0.998 44 S CB 0.719 64.009 63.200 0.150 0.000 0.953 44 S HN 0.298 nan 8.310 nan 0.000 0.547 45 V N 3.320 123.318 119.914 0.140 0.000 2.594 45 V HA -0.014 4.106 4.120 -0.001 0.000 0.253 45 V C 1.741 177.887 176.094 0.086 0.000 1.069 45 V CA 1.889 64.245 62.300 0.092 0.000 1.082 45 V CB -0.614 31.229 31.823 0.033 0.000 0.680 45 V HN 0.889 nan 8.190 nan 0.000 0.469 46 K N -0.572 119.890 120.400 0.105 0.000 2.546 46 K HA 0.116 4.436 4.320 -0.001 0.000 0.198 46 K C 0.358 177.022 176.600 0.107 0.000 1.028 46 K CA 0.103 56.455 56.287 0.108 0.000 1.150 46 K CB -0.238 32.353 32.500 0.153 0.000 0.876 46 K HN 0.537 nan 8.250 nan 0.000 0.508 47 c N 1.664 120.329 118.600 0.108 0.000 2.255 47 c HA 0.205 4.775 4.570 -0.001 0.000 0.326 47 c C 1.751 175.894 174.090 0.088 0.000 1.258 47 c CA -0.491 55.900 56.329 0.104 0.000 1.676 47 c CB -0.277 42.312 42.510 0.132 0.000 2.314 47 c HN 0.585 nan 8.230 nan 0.000 0.509 48 T N 1.274 115.871 114.554 0.071 0.000 3.060 48 T HA 0.114 4.464 4.350 -0.001 0.000 0.249 48 T C 0.839 175.570 174.700 0.051 0.000 1.079 48 T CA 0.640 62.772 62.100 0.054 0.000 1.013 48 T CB -0.512 68.380 68.868 0.041 0.000 0.975 48 T HN 0.866 nan 8.240 nan 0.000 0.518 49 T N -0.039 114.554 114.554 0.065 0.000 2.724 49 T HA 0.491 4.840 4.350 -0.001 0.000 0.324 49 T C 1.743 176.480 174.700 0.062 0.000 1.071 49 T CA -0.060 62.079 62.100 0.065 0.000 1.061 49 T CB 0.624 69.543 68.868 0.085 0.000 0.990 49 T HN 0.240 nan 8.240 nan 0.000 0.543 50 A N 1.201 124.049 122.820 0.046 0.000 1.930 50 A HA 0.188 4.507 4.320 -0.001 0.000 0.217 50 A C 2.538 180.122 177.584 0.001 0.000 1.175 50 A CA 1.553 53.599 52.037 0.015 0.000 0.627 50 A CB -1.586 17.414 19.000 0.000 0.000 0.815 50 A HN 1.109 nan 8.150 nan 0.000 0.443 51 G N -1.004 107.836 108.800 0.065 0.000 2.422 51 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.218 51 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.218 51 G C 1.483 176.343 174.900 -0.066 0.000 1.146 51 G CA 1.282 46.401 45.100 0.032 0.000 0.769 51 G HN 0.511 nan 8.290 nan 0.000 0.547 52 c N 0.585 119.283 118.600 0.163 0.000 2.437 52 c HA 0.153 4.723 4.570 -0.001 0.000 0.283 52 c C 2.801 176.902 174.090 0.018 0.000 1.424 52 c CA 0.085 56.511 56.329 0.162 0.000 1.782 52 c CB -1.016 41.610 42.510 0.194 0.000 1.833 52 c HN 0.438 nan 8.230 nan 0.000 0.532 53 L N 0.874 122.078 121.223 -0.032 0.000 2.191 53 L HA -0.103 4.237 4.340 -0.001 0.000 0.212 53 L C 2.401 179.206 176.870 -0.109 0.000 1.103 53 L CA 1.959 56.764 54.840 -0.058 0.000 0.769 53 L CB -1.021 41.006 42.059 -0.053 0.000 0.908 53 L HN 0.495 nan 8.230 nan 0.000 0.438 54 T N -4.227 110.224 114.554 -0.172 0.000 3.069 54 T HA 0.149 4.499 4.350 -0.001 0.000 0.252 54 T C 0.705 175.240 174.700 -0.274 0.000 1.053 54 T CA -0.339 61.630 62.100 -0.219 0.000 0.964 54 T CB 0.186 68.902 68.868 -0.254 0.000 1.005 54 T HN 0.000 nan 8.240 nan 0.000 0.532 55 K N 1.673 121.937 120.400 -0.226 0.000 2.106 55 K HA 0.341 4.660 4.320 -0.001 0.000 0.246 55 K C -0.207 176.301 176.600 -0.153 0.000 0.987 55 K CA -0.678 55.496 56.287 -0.188 0.000 0.904 55 K CB 0.634 33.110 32.500 -0.041 0.000 1.071 55 K HN 0.338 nan 8.250 nan 0.000 0.453 56 H N 1.451 120.520 119.070 -0.002 0.000 2.646 56 H HA 0.252 4.807 4.556 -0.001 0.000 0.325 56 H C -0.056 175.403 175.328 0.217 0.000 1.075 56 H CA -0.034 55.991 56.048 -0.040 0.000 1.421 56 H CB 0.588 30.182 29.762 -0.280 0.000 1.461 56 H HN 0.197 nan 8.280 nan 0.000 0.525 57 L N 3.290 124.700 121.223 0.312 0.000 2.342 57 L HA 0.269 4.608 4.340 -0.001 0.000 0.271 57 L C -0.404 176.783 176.870 0.529 0.000 1.008 57 L CA -1.114 53.990 54.840 0.441 0.000 0.818 57 L CB 1.670 43.868 42.059 0.233 0.000 1.296 57 L HN 0.533 nan 8.230 nan 0.000 0.427 58 Y N 1.686 122.273 120.300 0.479 0.000 2.327 58 Y HA 0.265 4.814 4.550 -0.001 0.000 0.336 58 Y C -0.514 175.515 175.900 0.216 0.000 1.035 58 Y CA -0.236 58.119 58.100 0.425 0.000 1.165 58 Y CB 1.083 39.722 38.460 0.298 0.000 1.181 58 Y HN 0.494 nan 8.280 nan 0.000 0.494 59 D N 4.020 124.191 120.400 -0.382 0.000 2.461 59 D HA 0.103 4.743 4.640 -0.001 0.000 0.240 59 D C 0.435 176.288 176.300 -0.745 0.000 1.094 59 D CA -0.248 53.497 54.000 -0.424 0.000 0.868 59 D CB 1.192 41.896 40.800 -0.159 0.000 1.062 59 D HN 0.654 nan 8.370 nan 0.000 0.530 60 S N 1.411 116.495 115.700 -1.028 0.000 2.547 60 S HA -0.153 4.316 4.470 -0.001 0.000 0.235 60 S C 1.676 176.026 174.600 -0.417 0.000 0.980 60 S CA 0.800 58.463 58.200 -0.895 0.000 0.941 60 S CB -0.287 62.103 63.200 -1.350 0.000 0.763 60 S HN 0.357 nan 8.310 nan 0.000 0.532 61 S N 0.973 116.507 115.700 -0.277 0.000 2.562 61 S HA 0.182 4.652 4.470 -0.001 0.000 0.221 61 S C 1.171 175.748 174.600 -0.037 0.000 0.975 61 S CA -0.202 57.938 58.200 -0.099 0.000 0.918 61 S CB -0.167 62.992 63.200 -0.069 0.000 0.772 61 S HN 0.336 nan 8.310 nan 0.000 0.531 62 K N 1.618 121.984 120.400 -0.058 0.000 2.440 62 K HA 0.326 4.645 4.320 -0.001 0.000 0.206 62 K C -0.139 176.494 176.600 0.054 0.000 1.025 62 K CA 0.024 56.311 56.287 -0.000 0.000 1.135 62 K CB 0.600 33.092 32.500 -0.013 0.000 0.856 62 K HN 0.317 nan 8.250 nan 0.000 0.502 63 S N 0.410 116.167 115.700 0.094 0.000 2.733 63 S HA 0.326 4.795 4.470 -0.001 0.000 0.294 63 S C 0.652 175.372 174.600 0.199 0.000 1.149 63 S CA -0.680 57.624 58.200 0.173 0.000 1.034 63 S CB 0.964 64.331 63.200 0.279 0.000 1.015 63 S HN 0.179 nan 8.310 nan 0.000 0.486 64 R N 1.672 122.265 120.500 0.156 0.000 2.148 64 R HA -0.022 4.317 4.340 -0.001 0.000 0.227 64 R C 1.877 178.276 176.300 0.166 0.000 1.103 64 R CA 1.694 57.881 56.100 0.145 0.000 0.983 64 R CB -0.561 29.800 30.300 0.102 0.000 0.874 64 R HN 0.777 nan 8.270 nan 0.000 0.451 65 T N -2.071 112.593 114.554 0.184 0.000 3.118 65 T HA -0.099 4.251 4.350 -0.001 0.000 0.260 65 T C 0.482 175.324 174.700 0.237 0.000 1.139 65 T CA -0.086 62.121 62.100 0.178 0.000 1.085 65 T CB -0.378 68.585 68.868 0.157 0.000 0.934 65 T HN 0.169 nan 8.240 nan 0.000 0.518 66 Y N 2.784 123.203 120.300 0.198 0.000 2.610 66 Y HA 0.286 4.836 4.550 -0.000 0.000 0.332 66 Y C 0.231 176.234 175.900 0.172 0.000 1.201 66 Y CA -1.104 57.145 58.100 0.248 0.000 1.465 66 Y CB 0.293 38.925 38.460 0.286 0.000 1.283 66 Y HN 0.293 nan 8.280 nan 0.000 0.563 67 E N 6.277 126.149 120.200 -0.547 0.000 2.244 67 E HA 0.225 4.575 4.350 -0.001 0.000 0.260 67 E C -1.339 174.794 176.600 -0.778 0.000 0.884 67 E CA -1.025 55.056 56.400 -0.532 0.000 0.777 67 E CB 0.907 30.483 29.700 -0.205 0.000 1.197 67 E HN 0.693 nan 8.360 nan 0.000 0.416 68 K N 3.461 123.400 120.400 -0.769 0.000 2.436 68 K HA -0.053 4.266 4.320 -0.001 0.000 0.275 68 K C -0.151 176.369 176.600 -0.133 0.000 0.999 68 K CA 0.590 56.659 56.287 -0.363 0.000 0.980 68 K CB 0.742 33.175 32.500 -0.112 0.000 0.919 68 K HN 0.576 nan 8.250 nan 0.000 0.484 69 D N 1.904 122.311 120.400 0.012 0.000 3.163 69 D HA 0.126 4.765 4.640 -0.001 0.000 0.228 69 D C 0.898 177.246 176.300 0.080 0.000 1.521 69 D CA 1.185 55.208 54.000 0.038 0.000 1.334 69 D CB 0.183 41.022 40.800 0.065 0.000 1.126 69 D HN 0.742 nan 8.370 nan 0.000 0.304 70 G N 0.374 109.286 108.800 0.186 0.000 2.217 70 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.246 70 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.246 70 G C 0.414 175.382 174.900 0.113 0.000 0.990 70 G CA 0.702 45.836 45.100 0.057 0.000 0.627 70 G HN 0.472 nan 8.290 nan 0.000 0.522 71 T N 2.817 117.479 114.554 0.181 0.000 2.831 71 T HA 0.334 4.683 4.350 -0.001 0.000 0.291 71 T C 0.692 175.492 174.700 0.166 0.000 0.981 71 T CA 0.495 62.700 62.100 0.175 0.000 1.174 71 T CB 0.700 69.727 68.868 0.266 0.000 0.929 71 T HN 0.393 nan 8.240 nan 0.000 0.532 72 K N 2.528 122.980 120.400 0.086 0.000 2.401 72 K HA 0.384 4.704 4.320 -0.001 0.000 0.278 72 K C -0.480 176.086 176.600 -0.056 0.000 1.018 72 K CA -0.324 55.985 56.287 0.038 0.000 0.981 72 K CB 0.656 33.170 32.500 0.024 0.000 0.933 72 K HN 0.294 nan 8.250 nan 0.000 0.477 73 V N 2.376 122.192 119.914 -0.163 0.000 2.789 73 V HA 0.246 4.366 4.120 -0.001 0.000 0.311 73 V C -0.661 175.286 176.094 -0.245 0.000 1.073 73 V CA -0.863 61.274 62.300 -0.272 0.000 0.921 73 V CB 1.857 33.328 31.823 -0.587 0.000 1.009 73 V HN 0.801 nan 8.190 nan 0.000 0.426 74 E N 3.789 123.857 120.200 -0.219 0.000 2.185 74 E HA 0.557 4.907 4.350 -0.001 0.000 0.261 74 E C -1.217 175.221 176.600 -0.271 0.000 0.879 74 E CA -0.862 55.407 56.400 -0.219 0.000 0.756 74 E CB 1.726 31.337 29.700 -0.149 0.000 1.152 74 E HN 0.665 nan 8.360 nan 0.000 0.416 75 M N 4.814 124.199 119.600 -0.358 0.000 2.055 75 M HA 0.309 4.788 4.480 -0.001 0.000 0.347 75 M C -1.600 174.428 176.300 -0.453 0.000 1.123 75 M CA -0.040 54.990 55.300 -0.450 0.000 1.035 75 M CB 0.259 32.520 32.600 -0.565 0.000 1.484 75 M HN 0.336 nan 8.290 nan 0.000 0.428 76 N N 4.866 123.336 118.700 -0.384 0.000 2.589 76 N HA 0.295 5.034 4.740 -0.001 0.000 0.232 76 N C -1.519 173.838 175.510 -0.256 0.000 1.015 76 N CA -0.434 52.463 53.050 -0.256 0.000 0.931 76 N CB 0.556 38.955 38.487 -0.147 0.000 1.150 76 N HN 0.532 nan 8.380 nan 0.000 0.512 77 Y N -0.220 120.017 120.300 -0.104 0.000 2.340 77 Y HA 0.070 4.620 4.550 -0.000 0.000 0.327 77 Y C 1.887 177.783 175.900 -0.007 0.000 1.321 77 Y CA -0.940 57.136 58.100 -0.040 0.000 1.433 77 Y CB 0.666 39.092 38.460 -0.056 0.000 1.373 77 Y HN 0.229 nan 8.280 nan 0.000 0.538 78 V N -2.582 117.459 119.914 0.212 0.000 2.667 78 V HA -0.153 3.966 4.120 -0.001 0.000 0.252 78 V C 1.421 177.596 176.094 0.136 0.000 1.065 78 V CA 2.063 64.432 62.300 0.114 0.000 1.083 78 V CB -0.719 31.141 31.823 0.063 0.000 0.692 78 V HN 0.729 nan 8.190 nan 0.000 0.468 79 S N 0.375 116.194 115.700 0.198 0.000 2.515 79 S HA 0.469 4.939 4.470 -0.001 0.000 0.231 79 S C 0.914 175.725 174.600 0.352 0.000 0.987 79 S CA 0.885 59.237 58.200 0.252 0.000 0.936 79 S CB -0.268 63.111 63.200 0.299 0.000 0.766 79 S HN 1.331 nan 8.310 nan 0.000 0.528 80 G N -0.566 108.391 108.800 0.261 0.000 2.362 80 G HA2 0.276 4.236 3.960 -0.001 0.000 0.288 80 G HA3 0.276 4.236 3.960 -0.001 0.000 0.288 80 G C -1.425 173.503 174.900 0.047 0.000 1.305 80 G CA -0.781 44.469 45.100 0.250 0.000 0.910 80 G HN 0.027 nan 8.290 nan 0.000 0.518 81 T N 0.259 114.810 114.554 -0.006 0.000 2.881 81 T HA 0.696 5.046 4.350 -0.001 0.000 0.290 81 T C -0.074 174.482 174.700 -0.240 0.000 1.000 81 T CA 0.040 62.055 62.100 -0.142 0.000 0.978 81 T CB 1.444 70.258 68.868 -0.090 0.000 0.997 81 T HN 1.700 nan 8.240 nan 0.000 0.443 82 V N 0.260 119.918 119.914 -0.427 0.000 2.864 82 V HA 0.995 5.114 4.120 -0.001 0.000 0.314 82 V C -0.247 175.576 176.094 -0.452 0.000 1.073 82 V CA -0.759 61.220 62.300 -0.535 0.000 0.956 82 V CB 1.968 33.178 31.823 -1.022 0.000 1.023 82 V HN 0.806 nan 8.190 nan 0.000 0.435 83 S N 0.975 116.465 115.700 -0.350 0.000 2.569 83 S HA 1.005 5.474 4.470 -0.001 0.000 0.280 83 S C -0.015 174.449 174.600 -0.226 0.000 1.111 83 S CA 0.430 58.470 58.200 -0.267 0.000 0.887 83 S CB 1.695 64.795 63.200 -0.167 0.000 1.095 83 S HN 2.012 nan 8.310 nan 0.000 0.476 84 G N 1.639 110.321 108.800 -0.197 0.000 2.623 84 G HA2 0.481 4.440 3.960 -0.001 0.000 0.085 84 G HA3 0.481 4.440 3.960 -0.001 0.000 0.085 84 G C -1.717 173.156 174.900 -0.045 0.000 1.116 84 G CA 0.082 45.090 45.100 -0.153 0.000 1.200 84 G HN 1.315 nan 8.290 nan 0.000 0.556 85 F N -1.671 118.183 119.950 -0.162 0.000 2.693 85 F HA 0.797 5.324 4.527 -0.001 0.000 0.309 85 F C -1.098 174.587 175.800 -0.191 0.000 1.129 85 F CA -1.928 55.974 58.000 -0.164 0.000 0.948 85 F CB 0.881 39.856 39.000 -0.042 0.000 1.315 85 F HN 0.419 nan 8.300 nan 0.000 0.447 86 F N 1.380 121.393 119.950 0.104 0.000 2.471 86 F HA 0.562 5.088 4.527 -0.001 0.000 0.353 86 F C 0.620 176.407 175.800 -0.021 0.000 1.113 86 F CA 0.451 58.411 58.000 -0.066 0.000 1.262 86 F CB 1.278 40.236 39.000 -0.070 0.000 1.146 86 F HN 0.581 nan 8.300 nan 0.000 0.578 87 S N 2.113 117.759 115.700 -0.090 0.000 2.618 87 S HA 0.522 4.992 4.470 -0.001 0.000 0.277 87 S C -1.302 173.075 174.600 -0.372 0.000 1.138 87 S CA -1.044 57.064 58.200 -0.154 0.000 0.844 87 S CB 2.328 65.465 63.200 -0.104 0.000 1.127 87 S HN 0.501 nan 8.310 nan 0.000 0.474 88 K N 1.141 121.496 120.400 -0.074 0.000 2.443 88 K HA 0.658 4.978 4.320 -0.001 0.000 0.252 88 K C -1.950 174.843 176.600 0.322 0.000 0.933 88 K CA -0.380 55.946 56.287 0.066 0.000 0.792 88 K CB 1.350 33.824 32.500 -0.043 0.000 1.185 88 K HN 0.625 nan 8.250 nan 0.000 0.425 89 D N 2.426 123.123 120.400 0.495 0.000 2.725 89 D HA 0.182 4.821 4.640 -0.001 0.000 0.292 89 D C -1.691 174.794 176.300 0.309 0.000 1.288 89 D CA -0.600 53.677 54.000 0.462 0.000 0.784 89 D CB 1.085 42.286 40.800 0.669 0.000 1.308 89 D HN 0.391 nan 8.370 nan 0.000 0.429 90 L N 1.002 122.357 121.223 0.220 0.000 2.416 90 L HA 0.441 4.781 4.340 -0.001 0.000 0.272 90 L C -0.600 176.306 176.870 0.060 0.000 1.161 90 L CA 0.156 55.077 54.840 0.136 0.000 0.845 90 L CB 0.893 43.025 42.059 0.122 0.000 1.119 90 L HN 0.188 nan 8.230 nan 0.000 0.464 91 V N 3.718 123.645 119.914 0.022 0.000 2.487 91 V HA 0.420 4.540 4.120 -0.001 0.000 0.298 91 V C -0.236 175.815 176.094 -0.071 0.000 1.028 91 V CA -0.590 61.665 62.300 -0.076 0.000 0.860 91 V CB 2.024 33.749 31.823 -0.163 0.000 0.991 91 V HN 0.800 nan 8.190 nan 0.000 0.427 92 T N 4.646 119.168 114.554 -0.055 0.000 2.756 92 T HA 0.503 4.852 4.350 -0.001 0.000 0.290 92 T C -0.307 174.355 174.700 -0.064 0.000 0.985 92 T CA -0.370 61.706 62.100 -0.040 0.000 0.955 92 T CB 1.151 70.020 68.868 0.002 0.000 0.930 92 T HN 0.641 nan 8.240 nan 0.000 0.451 93 V N 1.348 121.211 119.914 -0.086 0.000 2.350 93 V HA 0.912 5.032 4.120 -0.001 0.000 0.285 93 V C 0.809 176.876 176.094 -0.045 0.000 1.014 93 V CA 0.004 62.248 62.300 -0.093 0.000 0.831 93 V CB 0.244 31.969 31.823 -0.163 0.000 1.000 93 V HN 1.091 nan 8.190 nan 0.000 0.433 94 G N 5.800 114.594 108.800 -0.009 0.000 2.596 94 G HA2 -0.362 3.597 3.960 -0.001 0.000 0.304 94 G HA3 -0.362 3.597 3.960 -0.001 0.000 0.304 94 G C 0.437 175.346 174.900 0.014 0.000 1.189 94 G CA 0.856 45.967 45.100 0.018 0.000 0.986 94 G HN 1.820 nan 8.290 nan 0.000 0.548 95 N N 0.890 119.597 118.700 0.012 0.000 2.238 95 N HA 0.390 5.130 4.740 -0.001 0.000 0.222 95 N C 0.260 175.772 175.510 0.002 0.000 1.133 95 N CA 0.103 53.160 53.050 0.011 0.000 0.854 95 N CB 0.103 38.599 38.487 0.015 0.000 1.041 95 N HN 0.658 nan 8.380 nan 0.000 0.510 96 L N -0.348 120.870 121.223 -0.009 0.000 2.342 96 L HA 0.597 4.937 4.340 -0.001 0.000 0.271 96 L C -0.322 176.533 176.870 -0.025 0.000 1.008 96 L CA -0.753 54.078 54.840 -0.016 0.000 0.818 96 L CB 2.018 44.062 42.059 -0.025 0.000 1.296 96 L HN -0.062 nan 8.230 nan 0.000 0.427 97 S N 2.605 118.295 115.700 -0.016 0.000 2.570 97 S HA 0.887 5.356 4.470 -0.001 0.000 0.286 97 S C -1.026 173.572 174.600 -0.003 0.000 1.099 97 S CA -0.650 57.543 58.200 -0.010 0.000 0.913 97 S CB 2.395 65.603 63.200 0.012 0.000 1.085 97 S HN 0.533 nan 8.310 nan 0.000 0.480 98 L N -0.994 120.234 121.223 0.009 0.000 2.653 98 L HA 0.728 5.067 4.340 -0.001 0.000 0.257 98 L C -3.422 173.507 176.870 0.099 0.000 0.969 98 L CA -2.466 52.399 54.840 0.041 0.000 0.869 98 L CB 1.578 43.650 42.059 0.023 0.000 1.439 98 L HN 0.307 nan 8.230 nan 0.000 0.414 99 P HA 0.382 nan 4.420 nan 0.000 0.275 99 P C -1.809 175.641 177.300 0.250 0.000 1.227 99 P CA 0.233 63.422 63.100 0.148 0.000 0.781 99 P CB 0.325 32.080 31.700 0.092 0.000 0.906 100 Y N 0.675 121.027 120.300 0.087 0.000 2.552 100 Y HA 0.328 4.877 4.550 -0.001 0.000 0.337 100 Y C -0.486 175.525 175.900 0.186 0.000 1.094 100 Y CA -1.008 57.150 58.100 0.097 0.000 1.028 100 Y CB 2.095 40.596 38.460 0.069 0.000 1.321 100 Y HN 0.115 nan 8.280 nan 0.000 0.456 101 K N 5.794 125.939 120.400 -0.425 0.000 2.262 101 K HA 0.428 4.747 4.320 -0.001 0.000 0.282 101 K C -1.537 175.059 176.600 -0.007 0.000 1.066 101 K CA -0.207 55.923 56.287 -0.262 0.000 0.901 101 K CB 0.203 32.422 32.500 -0.467 0.000 1.089 101 K HN 0.500 nan 8.250 nan 0.000 0.476 102 F N 2.150 122.192 119.950 0.153 0.000 2.664 102 F HA 0.592 5.119 4.527 -0.000 0.000 0.329 102 F C -0.990 174.964 175.800 0.256 0.000 1.090 102 F CA -1.625 56.513 58.000 0.229 0.000 0.978 102 F CB 0.331 39.405 39.000 0.123 0.000 1.378 102 F HN 0.081 nan 8.300 nan 0.000 0.495 103 I N 1.144 121.837 120.570 0.206 0.000 2.336 103 I HA 0.293 4.463 4.170 -0.001 0.000 0.292 103 I C -0.334 175.797 176.117 0.024 0.000 0.991 103 I CA -0.660 60.571 61.300 -0.115 0.000 1.227 103 I CB 1.348 39.231 38.000 -0.195 0.000 1.366 103 I HN 0.689 nan 8.210 nan 0.000 0.466 104 E N 5.595 125.617 120.200 -0.296 0.000 2.081 104 E HA 0.406 4.756 4.350 -0.001 0.000 0.281 104 E C -1.272 175.078 176.600 -0.417 0.000 0.986 104 E CA -0.452 55.795 56.400 -0.256 0.000 0.796 104 E CB 0.997 30.381 29.700 -0.528 0.000 1.085 104 E HN 0.404 nan 8.360 nan 0.000 0.398 105 V N 7.274 127.113 119.914 -0.127 0.000 2.432 105 V HA 0.122 4.242 4.120 -0.001 0.000 0.275 105 V C 1.023 177.075 176.094 -0.071 0.000 1.043 105 V CA -0.005 62.198 62.300 -0.162 0.000 0.925 105 V CB 1.109 32.833 31.823 -0.165 0.000 0.985 105 V HN 0.713 nan 8.190 nan 0.000 0.466 106 I N 0.399 120.927 120.570 -0.070 0.000 4.187 106 I HA 0.486 4.655 4.170 -0.001 0.000 0.326 106 I C 0.196 176.325 176.117 0.019 0.000 1.302 106 I CA 0.248 61.565 61.300 0.028 0.000 1.196 106 I CB 0.760 38.825 38.000 0.108 0.000 1.095 106 I HN 0.485 nan 8.210 nan 0.000 0.411 107 D N 1.866 122.243 120.400 -0.037 0.000 2.620 107 D HA 0.252 4.892 4.640 -0.001 0.000 0.252 107 D C 0.363 176.613 176.300 -0.083 0.000 1.207 107 D CA -0.161 53.819 54.000 -0.033 0.000 0.884 107 D CB 1.888 42.673 40.800 -0.026 0.000 1.262 107 D HN 0.192 nan 8.370 nan 0.000 0.552 108 T N 0.413 114.952 114.554 -0.025 0.000 3.174 108 T HA 0.149 4.498 4.350 -0.001 0.000 0.269 108 T C 0.980 175.726 174.700 0.077 0.000 1.017 108 T CA -0.368 61.722 62.100 -0.016 0.000 0.899 108 T CB -0.093 68.784 68.868 0.014 0.000 1.077 108 T HN 0.125 nan 8.240 nan 0.000 0.552 109 N N 2.251 120.980 118.700 0.048 0.000 2.223 109 N HA -0.011 4.729 4.740 -0.001 0.000 0.185 109 N C 1.971 177.524 175.510 0.072 0.000 1.016 109 N CA 1.389 54.475 53.050 0.059 0.000 0.863 109 N CB -0.566 37.943 38.487 0.035 0.000 0.983 109 N HN 0.670 nan 8.380 nan 0.000 0.429 110 G N -1.565 107.270 108.800 0.059 0.000 2.848 110 G HA2 -0.111 3.849 3.960 -0.001 0.000 0.208 110 G HA3 -0.111 3.849 3.960 -0.001 0.000 0.208 110 G C 0.528 175.540 174.900 0.187 0.000 1.152 110 G CA -0.072 45.074 45.100 0.076 0.000 0.789 110 G HN 0.215 nan 8.290 nan 0.000 0.531 111 F N 0.656 120.603 119.950 -0.005 0.000 2.772 111 F HA 0.454 4.981 4.527 -0.000 0.000 0.316 111 F C 0.339 176.193 175.800 0.090 0.000 1.114 111 F CA -1.456 56.564 58.000 0.034 0.000 1.191 111 F CB 0.579 39.561 39.000 -0.030 0.000 1.065 111 F HN 0.029 nan 8.300 nan 0.000 0.534 112 E N 1.241 121.507 120.200 0.109 0.000 2.212 112 E HA 0.301 4.651 4.350 -0.001 0.000 0.270 112 E C -1.407 175.201 176.600 0.012 0.000 0.956 112 E CA -1.712 54.701 56.400 0.022 0.000 0.825 112 E CB 0.956 30.685 29.700 0.048 0.000 1.167 112 E HN -0.034 nan 8.360 nan 0.000 0.400 113 P HA -0.045 nan 4.420 nan 0.000 0.242 113 P C 0.639 177.866 177.300 -0.121 0.000 1.197 113 P CA 0.586 63.654 63.100 -0.053 0.000 0.765 113 P CB 0.314 31.991 31.700 -0.037 0.000 0.936 114 T N -0.372 114.075 114.554 -0.179 0.000 2.622 114 T HA -0.223 4.126 4.350 -0.001 0.000 0.266 114 T C 1.598 176.049 174.700 -0.416 0.000 1.047 114 T CA 1.327 63.242 62.100 -0.308 0.000 1.159 114 T CB -1.083 67.523 68.868 -0.436 0.000 0.863 114 T HN 0.188 nan 8.240 nan 0.000 0.422 115 Y N 1.462 121.332 120.300 -0.717 0.000 2.207 115 Y HA -0.238 4.312 4.550 0.000 0.000 0.287 115 Y C 2.695 178.371 175.900 -0.374 0.000 1.156 115 Y CA 1.343 59.097 58.100 -0.576 0.000 1.182 115 Y CB -0.310 37.986 38.460 -0.273 0.000 0.979 115 Y HN 0.188 nan 8.280 nan 0.000 0.521 116 T N -0.041 114.354 114.554 -0.265 0.000 2.788 116 T HA -0.132 4.218 4.350 -0.001 0.000 0.268 116 T C 1.292 175.812 174.700 -0.301 0.000 1.044 116 T CA 1.162 63.099 62.100 -0.272 0.000 1.139 116 T CB -0.373 68.408 68.868 -0.144 0.000 0.867 116 T HN 0.394 nan 8.240 nan 0.000 0.454 117 A N 1.224 123.881 122.820 -0.272 0.000 2.833 117 A HA 0.586 4.905 4.320 -0.001 0.000 0.293 117 A C 0.377 177.776 177.584 -0.309 0.000 1.338 117 A CA -0.472 51.420 52.037 -0.240 0.000 0.959 117 A CB 0.147 19.058 19.000 -0.148 0.000 1.094 117 A HN 0.249 nan 8.150 nan 0.000 0.569 118 S N -0.826 114.593 115.700 -0.469 0.000 2.526 118 S HA 0.420 4.889 4.470 -0.001 0.000 0.293 118 S C 1.127 175.340 174.600 -0.645 0.000 1.092 118 S CA 0.083 57.922 58.200 -0.602 0.000 0.980 118 S CB 1.716 64.288 63.200 -1.047 0.000 1.048 118 S HN 0.590 nan 8.310 nan 0.000 0.483 119 T N -0.786 113.420 114.554 -0.580 0.000 3.081 119 T HA 0.226 4.575 4.350 -0.001 0.000 0.250 119 T C 0.429 174.809 174.700 -0.533 0.000 1.100 119 T CA -0.157 61.623 62.100 -0.533 0.000 1.038 119 T CB -0.643 67.941 68.868 -0.473 0.000 0.962 119 T HN 0.534 nan 8.240 nan 0.000 0.516 120 F N 0.749 120.368 119.950 -0.552 0.000 2.382 120 F HA 0.633 5.160 4.527 -0.001 0.000 0.331 120 F C 0.654 176.320 175.800 -0.223 0.000 1.121 120 F CA -1.203 56.538 58.000 -0.432 0.000 1.183 120 F CB 0.773 39.574 39.000 -0.332 0.000 1.207 120 F HN -0.262 nan 8.300 nan 0.000 0.555 121 D N 1.066 121.474 120.400 0.013 0.000 2.259 121 D HA 0.234 4.873 4.640 -0.001 0.000 0.216 121 D C 0.840 177.121 176.300 -0.031 0.000 0.961 121 D CA 1.088 55.101 54.000 0.021 0.000 0.878 121 D CB 0.564 41.372 40.800 0.013 0.000 1.009 121 D HN 0.781 nan 8.370 nan 0.000 0.490 122 G N -0.369 108.173 108.800 -0.430 0.000 2.782 122 G HA2 0.616 4.575 3.960 -0.001 0.000 0.304 122 G HA3 0.616 4.575 3.960 -0.001 0.000 0.304 122 G C -1.538 172.950 174.900 -0.687 0.000 1.315 122 G CA -0.622 43.859 45.100 -1.031 0.000 0.791 122 G HN -0.009 nan 8.290 nan 0.000 0.519 123 I N 0.334 120.341 120.570 -0.938 0.000 2.509 123 I HA 0.457 4.626 4.170 -0.001 0.000 0.293 123 I C -0.988 175.046 176.117 -0.138 0.000 1.020 123 I CA -0.651 60.430 61.300 -0.366 0.000 1.088 123 I CB 2.392 40.223 38.000 -0.282 0.000 1.267 123 I HN 0.272 nan 8.210 nan 0.000 0.430 124 L N 5.687 126.824 121.223 -0.143 0.000 2.324 124 L HA 0.620 4.960 4.340 -0.001 0.000 0.274 124 L C 0.369 177.161 176.870 -0.131 0.000 1.012 124 L CA -0.314 54.351 54.840 -0.293 0.000 0.859 124 L CB 0.945 42.629 42.059 -0.625 0.000 1.224 124 L HN 0.732 nan 8.230 nan 0.000 0.429 125 G N 4.386 113.172 108.800 -0.023 0.000 2.442 125 G HA2 0.382 4.341 3.960 -0.001 0.000 0.249 125 G HA3 0.382 4.341 3.960 -0.001 0.000 0.249 125 G C 0.011 174.912 174.900 0.002 0.000 1.263 125 G CA -0.341 44.788 45.100 0.048 0.000 0.846 125 G HN 0.716 nan 8.290 nan 0.000 0.555 126 L N 2.551 123.802 121.223 0.048 0.000 3.366 126 L HA 0.301 4.640 4.340 -0.001 0.000 0.304 126 L C 1.417 178.570 176.870 0.471 0.000 1.292 126 L CA -0.328 54.542 54.840 0.051 0.000 1.012 126 L CB 0.476 42.303 42.059 -0.385 0.000 1.414 126 L HN 0.685 nan 8.230 nan 0.000 0.603 127 G N -0.979 108.047 108.800 0.377 0.000 2.574 127 G HA2 0.258 4.218 3.960 -0.001 0.000 0.248 127 G HA3 0.258 4.218 3.960 -0.001 0.000 0.248 127 G C -1.278 173.716 174.900 0.157 0.000 1.422 127 G CA -0.385 44.922 45.100 0.345 0.000 1.051 127 G HN -0.011 nan 8.290 nan 0.000 0.560 128 W N -0.320 120.928 121.300 -0.087 0.000 2.283 128 W HA 0.453 5.112 4.660 -0.000 0.000 0.341 128 W C 1.754 178.273 176.519 0.000 0.000 1.206 128 W CA -0.617 56.721 57.345 -0.012 0.000 1.294 128 W CB 1.247 30.610 29.460 -0.162 0.000 1.154 128 W HN 0.522 nan 8.180 nan 0.000 0.613 129 K N 0.464 121.001 120.400 0.228 0.000 2.059 129 K HA -0.270 4.050 4.320 -0.001 0.000 0.212 129 K C 0.923 177.577 176.600 0.090 0.000 1.050 129 K CA 2.271 58.628 56.287 0.116 0.000 0.927 129 K CB -0.176 32.380 32.500 0.093 0.000 0.714 129 K HN 0.439 nan 8.250 nan 0.000 0.447 130 D N 0.642 121.106 120.400 0.107 0.000 2.350 130 D HA -0.117 4.523 4.640 -0.001 0.000 0.216 130 D C 1.448 177.744 176.300 -0.006 0.000 0.968 130 D CA 0.419 54.441 54.000 0.037 0.000 0.894 130 D CB 0.052 40.863 40.800 0.019 0.000 0.909 130 D HN 0.171 nan 8.370 nan 0.000 0.520 131 L N 0.073 121.290 121.223 -0.011 0.000 2.554 131 L HA 0.097 4.437 4.340 -0.001 0.000 0.226 131 L C 0.649 177.493 176.870 -0.044 0.000 1.137 131 L CA 0.201 54.983 54.840 -0.097 0.000 0.863 131 L CB -0.269 41.679 42.059 -0.184 0.000 0.985 131 L HN -0.136 nan 8.230 nan 0.000 0.451 132 S N -0.921 114.783 115.700 0.005 0.000 2.646 132 S HA 0.490 4.960 4.470 -0.001 0.000 0.276 132 S C 0.086 174.703 174.600 0.028 0.000 1.222 132 S CA -0.771 57.446 58.200 0.029 0.000 1.014 132 S CB 0.984 64.218 63.200 0.058 0.000 0.991 132 S HN 0.123 nan 8.310 nan 0.000 0.533 133 I N 1.880 122.486 120.570 0.060 0.000 2.395 133 I HA 0.484 4.653 4.170 -0.001 0.000 0.289 133 I C 1.409 177.634 176.117 0.180 0.000 1.023 133 I CA 0.422 61.775 61.300 0.088 0.000 1.350 133 I CB 0.710 38.743 38.000 0.056 0.000 1.409 133 I HN 1.132 nan 8.210 nan 0.000 0.507 134 G N 3.760 112.619 108.800 0.098 0.000 2.194 134 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.236 134 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.236 134 G C 0.616 175.449 174.900 -0.112 0.000 0.987 134 G CA 0.111 45.194 45.100 -0.030 0.000 0.635 134 G HN 0.735 nan 8.290 nan 0.000 0.520 135 S N -1.650 114.020 115.700 -0.051 0.000 3.698 135 S HA -0.198 4.272 4.470 -0.001 0.000 0.338 135 S C 0.635 175.182 174.600 -0.089 0.000 1.089 135 S CA 0.768 58.936 58.200 -0.054 0.000 0.991 135 S CB -1.426 61.740 63.200 -0.056 0.000 0.909 135 S HN 1.674 nan 8.310 nan 0.000 0.485 136 V N 2.336 122.191 119.914 -0.099 0.000 2.508 136 V HA 0.206 4.325 4.120 -0.001 0.000 0.281 136 V C 0.887 176.946 176.094 -0.057 0.000 1.041 136 V CA -0.541 61.672 62.300 -0.145 0.000 1.016 136 V CB 0.989 32.701 31.823 -0.185 0.000 0.984 136 V HN 0.403 nan 8.190 nan 0.000 0.478 137 D N 6.045 126.404 120.400 -0.067 0.000 2.424 137 D HA 0.184 4.824 4.640 -0.001 0.000 0.244 137 D C -2.230 174.099 176.300 0.049 0.000 1.134 137 D CA -0.876 53.109 54.000 -0.025 0.000 0.881 137 D CB 1.463 42.239 40.800 -0.039 0.000 1.191 137 D HN 0.339 nan 8.370 nan 0.000 0.445 138 P HA -0.013 nan 4.420 nan 0.000 0.267 138 P C 1.173 178.444 177.300 -0.048 0.000 1.195 138 P CA 0.040 63.106 63.100 -0.057 0.000 0.773 138 P CB 0.724 32.223 31.700 -0.335 0.000 0.837 139 I N 1.724 122.232 120.570 -0.104 0.000 2.163 139 I HA -0.236 3.934 4.170 -0.001 0.000 0.243 139 I C 2.053 178.062 176.117 -0.180 0.000 1.085 139 I CA 1.528 62.660 61.300 -0.279 0.000 1.347 139 I CB -0.482 37.228 38.000 -0.483 0.000 1.044 139 I HN 0.168 nan 8.210 nan 0.000 0.408 140 V N 0.489 120.318 119.914 -0.141 0.000 2.490 140 V HA -0.209 3.911 4.120 -0.001 0.000 0.250 140 V C 2.428 178.425 176.094 -0.162 0.000 1.061 140 V CA 1.322 63.585 62.300 -0.062 0.000 1.064 140 V CB -0.344 31.613 31.823 0.223 0.000 0.670 140 V HN 0.250 nan 8.190 nan 0.000 0.461 141 V N -0.364 119.325 119.914 -0.374 0.000 2.427 141 V HA -0.184 3.936 4.120 -0.001 0.000 0.248 141 V C 2.547 178.550 176.094 -0.151 0.000 1.051 141 V CA 1.688 63.775 62.300 -0.355 0.000 1.048 141 V CB -0.520 31.010 31.823 -0.489 0.000 0.666 141 V HN 0.576 nan 8.190 nan 0.000 0.456 142 E N 0.203 120.341 120.200 -0.103 0.000 2.031 142 E HA -0.176 4.174 4.350 -0.001 0.000 0.193 142 E C 2.292 178.876 176.600 -0.027 0.000 0.994 142 E CA 1.270 57.652 56.400 -0.030 0.000 0.800 142 E CB -0.345 29.375 29.700 0.034 0.000 0.752 142 E HN 0.494 nan 8.360 nan 0.000 0.447 143 L N 1.129 122.328 121.223 -0.041 0.000 2.043 143 L HA -0.211 4.128 4.340 -0.001 0.000 0.212 143 L C 2.741 179.602 176.870 -0.014 0.000 1.075 143 L CA 1.208 56.032 54.840 -0.028 0.000 0.752 143 L CB -0.536 41.501 42.059 -0.037 0.000 0.891 143 L HN 0.051 nan 8.230 nan 0.000 0.432 144 K N 0.374 120.762 120.400 -0.020 0.000 2.057 144 K HA -0.149 4.171 4.320 -0.001 0.000 0.206 144 K C 1.823 178.421 176.600 -0.003 0.000 1.050 144 K CA 1.332 57.616 56.287 -0.005 0.000 0.935 144 K CB -0.197 32.300 32.500 -0.004 0.000 0.715 144 K HN 0.301 nan 8.250 nan 0.000 0.439 145 N N 1.380 120.072 118.700 -0.013 0.000 2.223 145 N HA -0.145 4.594 4.740 -0.001 0.000 0.185 145 N C 1.154 176.664 175.510 0.001 0.000 1.016 145 N CA 1.090 54.137 53.050 -0.006 0.000 0.863 145 N CB -0.086 38.395 38.487 -0.011 0.000 0.983 145 N HN 0.377 nan 8.380 nan 0.000 0.429 146 Q N 0.400 120.201 119.800 0.001 0.000 2.280 146 Q HA 0.222 4.562 4.340 -0.001 0.000 0.202 146 Q C -0.440 175.564 176.000 0.007 0.000 0.903 146 Q CA -0.254 55.553 55.803 0.005 0.000 0.948 146 Q CB 0.179 28.922 28.738 0.008 0.000 1.058 146 Q HN 0.203 nan 8.270 nan 0.000 0.493 147 N N 0.607 119.311 118.700 0.007 0.000 2.714 147 N HA -0.216 4.524 4.740 -0.001 0.000 0.250 147 N C 0.123 175.638 175.510 0.009 0.000 1.117 147 N CA 1.090 54.145 53.050 0.009 0.000 0.719 147 N CB -0.701 37.792 38.487 0.010 0.000 1.081 147 N HN 0.458 nan 8.380 nan 0.000 0.557 148 K N 0.046 120.450 120.400 0.006 0.000 2.314 148 K HA 0.132 4.452 4.320 -0.001 0.000 0.198 148 K C 1.345 177.950 176.600 0.009 0.000 1.045 148 K CA 0.773 57.063 56.287 0.005 0.000 0.988 148 K CB 0.390 32.890 32.500 -0.000 0.000 0.783 148 K HN 0.490 nan 8.250 nan 0.000 0.484 149 I N -2.616 117.962 120.570 0.013 0.000 3.002 149 I HA 0.311 4.480 4.170 -0.001 0.000 0.310 149 I C 0.981 177.114 176.117 0.028 0.000 1.087 149 I CA -0.876 60.437 61.300 0.022 0.000 1.017 149 I CB 2.064 40.082 38.000 0.030 0.000 1.226 149 I HN -0.274 nan 8.210 nan 0.000 0.443 150 E N 2.515 122.736 120.200 0.034 0.000 2.028 150 E HA -0.006 4.343 4.350 -0.001 0.000 0.191 150 E C -0.037 176.590 176.600 0.045 0.000 0.988 150 E CA 1.593 58.014 56.400 0.036 0.000 0.799 150 E CB 0.243 29.965 29.700 0.037 0.000 0.755 150 E HN 0.719 nan 8.360 nan 0.000 0.447 151 N N -0.748 117.987 118.700 0.058 0.000 2.240 151 N HA 0.395 5.134 4.740 -0.001 0.000 0.302 151 N C -1.386 174.180 175.510 0.093 0.000 1.106 151 N CA -0.066 53.027 53.050 0.072 0.000 0.778 151 N CB 1.843 40.376 38.487 0.077 0.000 1.431 151 N HN 0.136 nan 8.380 nan 0.000 0.479 152 A N 1.664 124.549 122.820 0.107 0.000 3.063 152 A HA 0.410 4.730 4.320 -0.001 0.000 0.263 152 A C -0.172 177.586 177.584 0.290 0.000 1.736 152 A CA -0.011 52.117 52.037 0.151 0.000 1.408 152 A CB -1.305 17.748 19.000 0.087 0.000 1.108 152 A HN 0.533 nan 8.150 nan 0.000 0.621 153 L N -1.621 119.740 121.223 0.230 0.000 2.469 153 L HA 1.020 5.360 4.340 -0.001 0.000 0.256 153 L C -0.787 176.168 176.870 0.142 0.000 1.006 153 L CA -1.094 53.819 54.840 0.123 0.000 0.832 153 L CB 1.293 43.370 42.059 0.030 0.000 1.421 153 L HN 0.339 nan 8.230 nan 0.000 0.410 154 F N -1.532 118.419 119.950 0.002 0.000 2.629 154 F HA 1.005 5.532 4.527 -0.000 0.000 0.316 154 F C -0.401 175.356 175.800 -0.072 0.000 1.081 154 F CA -0.154 57.807 58.000 -0.065 0.000 0.954 154 F CB 1.826 40.736 39.000 -0.151 0.000 1.337 154 F HN 0.838 nan 8.300 nan 0.000 0.474 155 T N -1.315 113.288 114.554 0.081 0.000 2.896 155 T HA 0.711 5.061 4.350 -0.001 0.000 0.297 155 T C -1.664 172.999 174.700 -0.063 0.000 1.108 155 T CA -0.703 61.366 62.100 -0.051 0.000 1.004 155 T CB 1.822 70.663 68.868 -0.046 0.000 1.159 155 T HN 0.614 nan 8.240 nan 0.000 0.499 156 F N 1.800 121.760 119.950 0.017 0.000 2.477 156 F HA 0.523 5.050 4.527 -0.001 0.000 0.335 156 F C -1.048 174.815 175.800 0.104 0.000 1.130 156 F CA -0.975 57.063 58.000 0.063 0.000 0.948 156 F CB 1.902 40.948 39.000 0.077 0.000 1.154 156 F HN 0.733 nan 8.300 nan 0.000 0.439 157 Y N 6.252 126.622 120.300 0.116 0.000 2.587 157 Y HA 0.504 5.053 4.550 -0.001 0.000 0.328 157 Y C -0.924 174.976 175.900 0.000 0.000 0.980 157 Y CA -1.081 57.058 58.100 0.066 0.000 1.272 157 Y CB 0.313 38.556 38.460 -0.362 0.000 1.094 157 Y HN 0.367 nan 8.280 nan 0.000 0.503 158 L N 7.942 128.978 121.223 -0.312 0.000 2.426 158 L HA 0.265 4.605 4.340 -0.001 0.000 0.271 158 L C -1.897 174.664 176.870 -0.515 0.000 1.169 158 L CA -1.863 52.676 54.840 -0.503 0.000 0.836 158 L CB 0.457 42.224 42.059 -0.488 0.000 1.112 158 L HN 0.457 nan 8.230 nan 0.000 0.465 159 P HA 0.070 nan 4.420 nan 0.000 0.272 159 P C -0.818 176.224 177.300 -0.430 0.000 1.223 159 P CA -0.185 62.682 63.100 -0.388 0.000 0.784 159 P CB 1.152 32.717 31.700 -0.225 0.000 0.923 160 V N 3.254 122.773 119.914 -0.659 0.000 2.376 160 V HA 0.138 4.257 4.120 -0.001 0.000 0.287 160 V C 0.678 176.620 176.094 -0.254 0.000 1.015 160 V CA -0.736 61.307 62.300 -0.429 0.000 0.834 160 V CB 0.384 31.939 31.823 -0.447 0.000 1.001 160 V HN 0.678 nan 8.190 nan 0.000 0.428 161 H N 4.625 123.580 119.070 -0.192 0.000 3.193 161 H HA -0.130 4.426 4.556 -0.001 0.000 0.306 161 H C 1.348 176.619 175.328 -0.094 0.000 0.960 161 H CA 2.089 58.063 56.048 -0.124 0.000 1.375 161 H CB 0.527 30.227 29.762 -0.104 0.000 1.321 161 H HN 1.111 nan 8.280 nan 0.000 0.578 162 D N 2.190 122.246 120.400 -0.573 0.000 2.462 162 D HA -0.296 4.343 4.640 -0.001 0.000 0.172 162 D C 1.041 177.244 176.300 -0.162 0.000 1.218 162 D CA 2.282 56.052 54.000 -0.384 0.000 1.131 162 D CB -1.013 39.577 40.800 -0.350 0.000 1.155 162 D HN 0.616 nan 8.370 nan 0.000 0.443 163 K N -0.261 120.061 120.400 -0.130 0.000 2.107 163 K HA 0.120 4.439 4.320 -0.001 0.000 0.211 163 K C 0.992 177.634 176.600 0.070 0.000 1.024 163 K CA 1.124 57.402 56.287 -0.015 0.000 0.953 163 K CB 0.115 32.633 32.500 0.031 0.000 0.831 163 K HN 0.640 nan 8.250 nan 0.000 0.454 164 H N -1.910 117.166 119.070 0.009 0.000 2.960 164 H HA 0.292 4.847 4.556 -0.001 0.000 0.323 164 H C -1.021 174.316 175.328 0.015 0.000 1.326 164 H CA -0.738 55.340 56.048 0.050 0.000 1.124 164 H CB 0.867 30.709 29.762 0.134 0.000 1.853 164 H HN 0.205 nan 8.280 nan 0.000 0.536 165 T N -0.755 113.905 114.554 0.177 0.000 2.770 165 T HA 0.555 4.905 4.350 -0.001 0.000 0.281 165 T C 0.859 175.586 174.700 0.046 0.000 0.981 165 T CA -0.069 62.026 62.100 -0.009 0.000 0.955 165 T CB 1.188 69.946 68.868 -0.183 0.000 1.060 165 T HN 0.789 nan 8.240 nan 0.000 0.531 166 G N -0.951 107.710 108.800 -0.233 0.000 2.788 166 G HA2 0.711 4.671 3.960 -0.001 0.000 0.293 166 G HA3 0.711 4.671 3.960 -0.001 0.000 0.293 166 G C -1.810 172.837 174.900 -0.423 0.000 1.305 166 G CA -0.961 44.035 45.100 -0.172 0.000 1.005 166 G HN 0.540 nan 8.290 nan 0.000 0.496 167 F N -1.014 118.981 119.950 0.075 0.000 2.639 167 F HA 0.331 4.857 4.527 -0.001 0.000 0.320 167 F C -0.681 175.048 175.800 -0.118 0.000 1.128 167 F CA -0.685 57.316 58.000 0.001 0.000 1.037 167 F CB 2.258 41.253 39.000 -0.008 0.000 1.288 167 F HN 0.435 nan 8.300 nan 0.000 0.463 168 L N 3.411 124.649 121.223 0.025 0.000 2.257 168 L HA 0.692 5.031 4.340 -0.001 0.000 0.290 168 L C -0.412 176.410 176.870 -0.081 0.000 1.044 168 L CA 0.347 55.005 54.840 -0.303 0.000 0.810 168 L CB 0.900 42.700 42.059 -0.433 0.000 1.193 168 L HN 0.580 nan 8.230 nan 0.000 0.425 169 T N 6.896 121.430 114.554 -0.034 0.000 2.756 169 T HA 0.541 4.890 4.350 -0.001 0.000 0.290 169 T C 0.151 174.903 174.700 0.086 0.000 0.985 169 T CA -0.109 62.042 62.100 0.086 0.000 0.955 169 T CB 0.372 69.372 68.868 0.221 0.000 0.930 169 T HN 0.460 nan 8.240 nan 0.000 0.451 170 I N 2.428 123.038 120.570 0.066 0.000 2.353 170 I HA 0.522 4.691 4.170 -0.001 0.000 0.293 170 I C 1.353 177.523 176.117 0.089 0.000 0.992 170 I CA -0.000 61.352 61.300 0.087 0.000 1.268 170 I CB 1.268 39.283 38.000 0.025 0.000 1.387 170 I HN 0.908 nan 8.210 nan 0.000 0.478 171 G N 4.115 112.980 108.800 0.108 0.000 2.279 171 G HA2 -0.104 3.856 3.960 -0.001 0.000 0.223 171 G HA3 -0.104 3.856 3.960 -0.001 0.000 0.223 171 G C 0.253 175.206 174.900 0.088 0.000 1.015 171 G CA -0.244 44.907 45.100 0.086 0.000 0.621 171 G HN 1.187 nan 8.290 nan 0.000 0.506 172 G N -0.957 107.908 108.800 0.107 0.000 2.559 172 G HA2 0.601 4.561 3.960 -0.001 0.000 0.291 172 G HA3 0.601 4.561 3.960 -0.001 0.000 0.291 172 G C -1.328 173.671 174.900 0.166 0.000 1.424 172 G CA -0.462 44.706 45.100 0.113 0.000 0.786 172 G HN 0.762 nan 8.290 nan 0.000 0.485 173 I N 0.914 121.592 120.570 0.181 0.000 2.321 173 I HA 0.327 4.496 4.170 -0.001 0.000 0.291 173 I C -0.277 175.977 176.117 0.229 0.000 0.998 173 I CA -0.449 61.020 61.300 0.280 0.000 1.227 173 I CB 1.654 39.824 38.000 0.283 0.000 1.368 173 I HN 0.354 nan 8.210 nan 0.000 0.466 174 E N 5.764 126.114 120.200 0.251 0.000 2.133 174 E HA 0.199 4.548 4.350 -0.001 0.000 0.274 174 E C 0.073 176.568 176.600 -0.175 0.000 0.930 174 E CA -0.428 55.940 56.400 -0.054 0.000 0.770 174 E CB 1.851 31.366 29.700 -0.309 0.000 1.104 174 E HN 0.552 nan 8.360 nan 0.000 0.403 175 E N 2.398 122.464 120.200 -0.224 0.000 2.265 175 E HA -0.213 4.136 4.350 -0.001 0.000 0.196 175 E C 1.868 178.124 176.600 -0.573 0.000 0.996 175 E CA 0.679 56.822 56.400 -0.428 0.000 0.832 175 E CB 0.000 29.479 29.700 -0.369 0.000 0.756 175 E HN 0.439 nan 8.360 nan 0.000 0.491 176 R N 0.423 120.534 120.500 -0.649 0.000 2.170 176 R HA -0.159 4.180 4.340 -0.001 0.000 0.242 176 R C 1.561 177.423 176.300 -0.730 0.000 1.145 176 R CA 1.477 57.152 56.100 -0.709 0.000 0.984 176 R CB -0.620 29.157 30.300 -0.871 0.000 0.869 176 R HN 0.210 nan 8.270 nan 0.000 0.455 177 F N 0.179 119.774 119.950 -0.592 0.000 2.664 177 F HA 0.162 4.688 4.527 -0.001 0.000 0.296 177 F C 0.729 176.256 175.800 -0.454 0.000 1.125 177 F CA -0.515 57.005 58.000 -0.801 0.000 1.444 177 F CB 0.158 38.519 39.000 -1.066 0.000 1.114 177 F HN 0.024 nan 8.300 nan 0.000 0.576 178 Y N -0.061 120.019 120.300 -0.367 0.000 2.581 178 Y HA 0.630 5.180 4.550 -0.001 0.000 0.345 178 Y C -0.802 175.057 175.900 -0.070 0.000 1.036 178 Y CA -1.829 56.187 58.100 -0.140 0.000 1.042 178 Y CB 0.918 39.341 38.460 -0.061 0.000 1.289 178 Y HN 0.004 nan 8.280 nan 0.000 0.471 179 E N 1.370 121.642 120.200 0.120 0.000 2.336 179 E HA 0.670 5.020 4.350 -0.001 0.000 0.267 179 E C 0.036 176.731 176.600 0.159 0.000 0.906 179 E CA -0.964 55.445 56.400 0.015 0.000 0.781 179 E CB 2.217 31.921 29.700 0.006 0.000 1.261 179 E HN 1.410 nan 8.360 nan 0.000 0.436 180 G N 1.622 110.479 108.800 0.095 0.000 2.698 180 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.233 180 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.233 180 G C -2.419 172.622 174.900 0.235 0.000 1.352 180 G CA -0.311 44.875 45.100 0.143 0.000 0.879 180 G HN 0.687 nan 8.290 nan 0.000 0.567 181 P HA 0.534 nan 4.420 nan 0.000 0.276 181 P C -0.733 176.703 177.300 0.226 0.000 1.244 181 P CA -0.490 62.745 63.100 0.225 0.000 0.801 181 P CB 1.411 33.200 31.700 0.150 0.000 1.006 182 L N 1.694 123.024 121.223 0.177 0.000 2.294 182 L HA 0.417 4.757 4.340 -0.001 0.000 0.283 182 L C -0.580 176.306 176.870 0.027 0.000 1.015 182 L CA 0.139 54.971 54.840 -0.014 0.000 0.831 182 L CB 0.805 42.794 42.059 -0.115 0.000 1.217 182 L HN 0.274 nan 8.230 nan 0.000 0.420 183 T N 4.518 119.047 114.554 -0.042 0.000 2.794 183 T HA 0.453 4.803 4.350 -0.001 0.000 0.280 183 T C -0.809 173.803 174.700 -0.148 0.000 0.987 183 T CA -0.053 62.069 62.100 0.037 0.000 0.993 183 T CB 0.542 69.497 68.868 0.146 0.000 0.939 183 T HN 0.271 nan 8.240 nan 0.000 0.449 184 Y N 1.951 122.250 120.300 -0.001 0.000 2.323 184 Y HA 0.421 4.971 4.550 -0.001 0.000 0.331 184 Y C 0.837 176.732 175.900 -0.009 0.000 1.092 184 Y CA -0.674 57.406 58.100 -0.033 0.000 1.150 184 Y CB 1.031 39.478 38.460 -0.022 0.000 1.200 184 Y HN 0.452 nan 8.280 nan 0.000 0.472 185 E N 2.690 122.919 120.200 0.048 0.000 2.224 185 E HA 0.258 4.607 4.350 -0.001 0.000 0.265 185 E C -1.111 175.523 176.600 0.057 0.000 0.878 185 E CA -1.288 55.134 56.400 0.038 0.000 0.759 185 E CB 1.639 31.321 29.700 -0.029 0.000 1.164 185 E HN 0.416 nan 8.360 nan 0.000 0.414 186 K N 1.840 122.275 120.400 0.058 0.000 2.412 186 K HA 0.200 4.519 4.320 -0.001 0.000 0.281 186 K C 0.481 177.092 176.600 0.017 0.000 1.027 186 K CA -0.157 56.164 56.287 0.055 0.000 0.989 186 K CB 0.288 32.800 32.500 0.021 0.000 0.935 186 K HN 0.364 nan 8.250 nan 0.000 0.475 187 L N 3.612 124.862 121.223 0.045 0.000 2.514 187 L HA -0.088 4.252 4.340 -0.001 0.000 0.280 187 L C 1.542 178.330 176.870 -0.137 0.000 1.223 187 L CA 0.259 55.084 54.840 -0.025 0.000 0.864 187 L CB 0.275 42.282 42.059 -0.087 0.000 1.118 187 L HN 0.911 nan 8.230 nan 0.000 0.494 188 N N 1.419 119.990 118.700 -0.214 0.000 2.424 188 N HA -0.035 4.705 4.740 -0.001 0.000 0.178 188 N C -0.113 174.948 175.510 -0.747 0.000 1.060 188 N CA 0.143 52.944 53.050 -0.415 0.000 0.901 188 N CB 0.454 38.706 38.487 -0.392 0.000 0.979 188 N HN 0.673 nan 8.380 nan 0.000 0.451 189 H N -0.762 118.211 119.070 -0.163 0.000 3.079 189 H HA 0.213 4.768 4.556 -0.001 0.000 0.356 189 H C -1.552 173.494 175.328 -0.469 0.000 1.221 189 H CA -0.919 54.988 56.048 -0.235 0.000 1.185 189 H CB 1.550 31.225 29.762 -0.145 0.000 1.882 189 H HN -0.022 nan 8.280 nan 0.000 0.543 190 D N 2.961 123.082 120.400 -0.466 0.000 2.631 190 D HA 0.166 4.806 4.640 -0.001 0.000 0.227 190 D C 0.217 176.151 176.300 -0.610 0.000 1.146 190 D CA 0.448 53.778 54.000 -1.117 0.000 1.009 190 D CB 0.568 40.831 40.800 -0.895 0.000 1.057 190 D HN 0.378 nan 8.370 nan 0.000 0.509 191 L N -0.501 120.439 121.223 -0.472 0.000 3.821 191 L HA 0.227 4.566 4.340 -0.001 0.000 0.188 191 L C 0.028 176.798 176.870 -0.167 0.000 1.156 191 L CA -0.410 54.318 54.840 -0.188 0.000 0.888 191 L CB 0.181 42.183 42.059 -0.095 0.000 1.614 191 L HN 0.041 nan 8.230 nan 0.000 0.671 192 Y N -1.365 118.928 120.300 -0.012 0.000 2.340 192 Y HA 0.063 4.612 4.550 -0.001 0.000 0.327 192 Y C -0.710 175.203 175.900 0.021 0.000 1.321 192 Y CA -0.044 58.104 58.100 0.079 0.000 1.433 192 Y CB 0.400 38.927 38.460 0.112 0.000 1.373 192 Y HN 0.099 nan 8.280 nan 0.000 0.538 193 W N 2.751 124.308 121.300 0.427 0.000 1.912 193 W HA 0.300 4.960 4.660 -0.000 0.000 0.399 193 W C -0.664 175.955 176.519 0.167 0.000 0.800 193 W CA -0.427 57.121 57.345 0.338 0.000 1.593 193 W CB -0.172 29.564 29.460 0.461 0.000 1.769 193 W HN 0.263 nan 8.180 nan 0.000 0.281 194 Q N 3.099 123.044 119.800 0.241 0.000 2.316 194 Q HA 0.758 5.097 4.340 -0.001 0.000 0.264 194 Q C -0.265 175.734 176.000 -0.002 0.000 0.987 194 Q CA -0.943 54.906 55.803 0.076 0.000 0.852 194 Q CB 2.172 30.948 28.738 0.064 0.000 1.287 194 Q HN 0.507 nan 8.270 nan 0.000 0.448 195 I N -1.870 118.663 120.570 -0.062 0.000 3.042 195 I HA 0.600 4.769 4.170 -0.001 0.000 0.310 195 I C -0.850 175.210 176.117 -0.096 0.000 1.117 195 I CA -1.096 60.156 61.300 -0.080 0.000 1.003 195 I CB 2.638 40.587 38.000 -0.086 0.000 1.228 195 I HN 0.410 nan 8.210 nan 0.000 0.443 196 T N 5.026 119.535 114.554 -0.075 0.000 2.733 196 T HA 0.661 5.011 4.350 -0.001 0.000 0.294 196 T C -0.302 174.381 174.700 -0.029 0.000 0.956 196 T CA -0.245 61.821 62.100 -0.056 0.000 0.987 196 T CB 0.381 69.219 68.868 -0.050 0.000 0.920 196 T HN 0.327 nan 8.240 nan 0.000 0.470 197 L N 2.613 123.821 121.223 -0.024 0.000 2.388 197 L HA 0.510 4.850 4.340 -0.001 0.000 0.264 197 L C -0.517 176.370 176.870 0.029 0.000 0.998 197 L CA -1.308 53.546 54.840 0.023 0.000 0.817 197 L CB 2.128 44.223 42.059 0.061 0.000 1.338 197 L HN 0.412 nan 8.230 nan 0.000 0.414 198 D N 2.016 122.438 120.400 0.037 0.000 2.351 198 D HA 0.419 5.058 4.640 -0.001 0.000 0.251 198 D C -0.138 176.165 176.300 0.004 0.000 1.137 198 D CA 0.105 54.123 54.000 0.029 0.000 0.879 198 D CB 1.907 42.724 40.800 0.029 0.000 1.181 198 D HN 0.543 nan 8.370 nan 0.000 0.448 199 A N 3.230 126.017 122.820 -0.056 0.000 2.292 199 A HA 0.417 4.737 4.320 -0.001 0.000 0.319 199 A C -0.538 177.038 177.584 -0.013 0.000 1.206 199 A CA -0.487 51.385 52.037 -0.276 0.000 0.835 199 A CB 0.760 19.271 19.000 -0.815 0.000 1.164 199 A HN 0.672 nan 8.150 nan 0.000 0.505 200 H N 1.659 120.624 119.070 -0.174 0.000 2.771 200 H HA 0.613 5.169 4.556 -0.001 0.000 0.361 200 H C -2.295 172.993 175.328 -0.067 0.000 1.108 200 H CA -0.493 55.547 56.048 -0.013 0.000 1.201 200 H CB 1.942 31.674 29.762 -0.050 0.000 1.681 200 H HN 0.400 nan 8.280 nan 0.000 0.534 201 V N 5.398 124.709 119.914 -1.005 0.000 2.509 201 V HA 0.407 4.527 4.120 -0.001 0.000 0.289 201 V C 0.927 176.544 176.094 -0.794 0.000 1.026 201 V CA 0.205 62.029 62.300 -0.793 0.000 0.872 201 V CB 0.780 32.264 31.823 -0.565 0.000 1.017 201 V HN 1.193 nan 8.190 nan 0.000 0.436 202 G N 5.754 114.230 108.800 -0.539 0.000 2.950 202 G HA2 -0.329 3.631 3.960 -0.001 0.000 0.299 202 G HA3 -0.329 3.631 3.960 -0.001 0.000 0.299 202 G C 0.369 175.289 174.900 0.033 0.000 1.310 202 G CA 1.016 46.000 45.100 -0.193 0.000 0.994 202 G HN 0.933 nan 8.290 nan 0.000 0.575 203 N N 0.193 118.875 118.700 -0.031 0.000 2.143 203 N HA 0.424 5.163 4.740 -0.001 0.000 0.222 203 N C 0.263 175.794 175.510 0.035 0.000 1.264 203 N CA -0.112 53.020 53.050 0.137 0.000 0.897 203 N CB 0.819 39.330 38.487 0.040 0.000 1.092 203 N HN 0.626 nan 8.380 nan 0.000 0.516 204 I N 1.323 121.783 120.570 -0.183 0.000 2.472 204 I HA 0.311 4.481 4.170 -0.001 0.000 0.290 204 I C 0.204 176.311 176.117 -0.017 0.000 1.016 204 I CA -0.551 60.621 61.300 -0.213 0.000 1.348 204 I CB 1.161 38.804 38.000 -0.595 0.000 1.417 204 I HN 0.076 nan 8.210 nan 0.000 0.521 205 S N 6.854 122.641 115.700 0.145 0.000 2.541 205 S HA 0.684 5.153 4.470 -0.001 0.000 0.280 205 S C -1.059 173.720 174.600 0.298 0.000 1.112 205 S CA -0.861 57.508 58.200 0.282 0.000 0.925 205 S CB 1.813 65.161 63.200 0.246 0.000 1.067 205 S HN 0.628 nan 8.310 nan 0.000 0.479 206 L N 2.329 123.752 121.223 0.334 0.000 2.377 206 L HA 0.516 4.855 4.340 -0.001 0.000 0.270 206 L C -0.383 176.581 176.870 0.156 0.000 0.991 206 L CA -0.367 54.638 54.840 0.276 0.000 0.851 206 L CB 1.351 43.621 42.059 0.353 0.000 1.218 206 L HN 0.860 nan 8.230 nan 0.000 0.420 207 E N 4.620 124.891 120.200 0.118 0.000 2.360 207 E HA 0.095 4.445 4.350 -0.001 0.000 0.269 207 E C -0.322 176.315 176.600 0.061 0.000 1.022 207 E CA -0.235 56.210 56.400 0.075 0.000 0.887 207 E CB 0.618 30.353 29.700 0.059 0.000 0.990 207 E HN 0.365 nan 8.360 nan 0.000 0.426 208 K N 0.222 120.646 120.400 0.040 0.000 3.451 208 K HA -0.227 4.092 4.320 -0.001 0.000 0.273 208 K C -0.585 176.032 176.600 0.029 0.000 0.944 208 K CA 0.188 56.489 56.287 0.024 0.000 0.734 208 K CB -1.545 30.965 32.500 0.017 0.000 1.437 208 K HN 0.516 nan 8.250 nan 0.000 0.454 209 A N 1.555 124.396 122.820 0.036 0.000 2.388 209 A HA 0.271 4.591 4.320 -0.001 0.000 0.257 209 A C 0.296 177.879 177.584 -0.000 0.000 1.095 209 A CA -0.304 51.769 52.037 0.061 0.000 0.791 209 A CB 0.463 19.531 19.000 0.113 0.000 1.029 209 A HN 0.488 nan 8.150 nan 0.000 0.489 210 N N 0.649 119.333 118.700 -0.026 0.000 2.458 210 N HA 0.313 5.052 4.740 -0.001 0.000 0.270 210 N C -1.170 174.255 175.510 -0.142 0.000 1.102 210 N CA -0.018 52.975 53.050 -0.095 0.000 0.967 210 N CB 0.375 38.792 38.487 -0.117 0.000 1.078 210 N HN 0.482 nan 8.380 nan 0.000 0.471 211 C N 5.084 124.277 119.300 -0.179 0.000 2.316 211 C HA 0.466 4.926 4.460 -0.001 0.000 0.324 211 C C 0.172 175.010 174.990 -0.253 0.000 1.226 211 C CA -0.980 57.879 59.018 -0.265 0.000 1.450 211 C CB -0.861 26.644 27.740 -0.392 0.000 2.123 211 C HN 0.662 nan 8.230 nan 0.000 0.454 212 I N 3.495 123.905 120.570 -0.267 0.000 2.304 212 I HA 0.216 4.385 4.170 -0.001 0.000 0.291 212 I C -0.028 176.014 176.117 -0.125 0.000 1.018 212 I CA -0.095 61.108 61.300 -0.162 0.000 1.260 212 I CB 1.011 38.864 38.000 -0.244 0.000 1.390 212 I HN 0.321 nan 8.210 nan 0.000 0.475 213 V N 5.644 125.556 119.914 -0.003 0.000 2.356 213 V HA 0.115 4.235 4.120 -0.001 0.000 0.258 213 V C -0.168 176.022 176.094 0.160 0.000 1.065 213 V CA 0.044 62.352 62.300 0.014 0.000 0.935 213 V CB 0.498 32.348 31.823 0.045 0.000 1.061 213 V HN 0.611 nan 8.190 nan 0.000 0.484 214 D N 3.126 123.564 120.400 0.062 0.000 2.462 214 D HA 0.247 4.887 4.640 -0.001 0.000 0.245 214 D C 1.204 177.497 176.300 -0.012 0.000 1.122 214 D CA -0.169 53.873 54.000 0.071 0.000 0.864 214 D CB 1.995 42.842 40.800 0.077 0.000 1.098 214 D HN 0.458 nan 8.370 nan 0.000 0.541 215 S N 1.505 117.136 115.700 -0.115 0.000 2.447 215 S HA -0.047 4.423 4.470 -0.001 0.000 0.233 215 S C 1.845 176.347 174.600 -0.163 0.000 1.006 215 S CA 0.650 58.719 58.200 -0.219 0.000 0.957 215 S CB -0.000 62.804 63.200 -0.660 0.000 0.773 215 S HN 0.440 nan 8.310 nan 0.000 0.507 216 G N 0.469 109.193 108.800 -0.128 0.000 2.985 216 G HA2 0.222 4.182 3.960 -0.001 0.000 0.209 216 G HA3 0.222 4.182 3.960 -0.001 0.000 0.209 216 G C 0.176 175.027 174.900 -0.081 0.000 1.165 216 G CA 0.069 45.085 45.100 -0.139 0.000 0.776 216 G HN 0.471 nan 8.290 nan 0.000 0.541 217 T N 0.584 115.116 114.554 -0.037 0.000 2.771 217 T HA 0.349 4.699 4.350 -0.001 0.000 0.281 217 T C 1.324 176.015 174.700 -0.015 0.000 0.982 217 T CA -0.034 62.060 62.100 -0.011 0.000 0.978 217 T CB 1.593 70.468 68.868 0.012 0.000 0.930 217 T HN 0.167 nan 8.240 nan 0.000 0.447 218 S N 1.491 117.182 115.700 -0.015 0.000 2.593 218 S HA 0.487 4.957 4.470 -0.001 0.000 0.217 218 S C 0.718 175.320 174.600 0.004 0.000 0.966 218 S CA -0.423 57.773 58.200 -0.007 0.000 0.914 218 S CB 0.140 63.333 63.200 -0.012 0.000 0.776 218 S HN 0.785 nan 8.310 nan 0.000 0.523 219 A N 0.964 123.785 122.820 0.001 0.000 2.486 219 A HA 0.764 5.084 4.320 -0.001 0.000 0.289 219 A C -0.750 176.828 177.584 -0.009 0.000 1.176 219 A CA -0.877 51.160 52.037 0.001 0.000 0.757 219 A CB 0.753 19.746 19.000 -0.012 0.000 1.337 219 A HN 0.257 nan 8.150 nan 0.000 0.423 220 I N 2.017 122.567 120.570 -0.033 0.000 2.331 220 I HA 0.337 4.507 4.170 -0.001 0.000 0.292 220 I C 0.801 176.862 176.117 -0.093 0.000 0.998 220 I CA 0.248 61.496 61.300 -0.087 0.000 1.267 220 I CB 0.698 38.574 38.000 -0.206 0.000 1.386 220 I HN 0.773 nan 8.210 nan 0.000 0.476 221 T N 4.350 118.859 114.554 -0.075 0.000 2.867 221 T HA 0.760 5.110 4.350 -0.001 0.000 0.282 221 T C -0.339 174.240 174.700 -0.202 0.000 1.000 221 T CA -0.573 61.481 62.100 -0.077 0.000 1.042 221 T CB 1.855 70.728 68.868 0.008 0.000 0.973 221 T HN 0.235 nan 8.240 nan 0.000 0.465 222 V N 4.151 123.901 119.914 -0.273 0.000 2.823 222 V HA 0.520 4.639 4.120 -0.001 0.000 0.312 222 V C -2.437 173.422 176.094 -0.392 0.000 1.072 222 V CA -2.444 59.510 62.300 -0.576 0.000 0.937 222 V CB 2.150 33.862 31.823 -0.186 0.000 1.013 222 V HN 0.791 nan 8.190 nan 0.000 0.430 223 P HA 0.154 nan 4.420 nan 0.000 0.272 223 P C 0.962 178.251 177.300 -0.018 0.000 1.223 223 P CA 0.004 63.001 63.100 -0.171 0.000 0.784 223 P CB 0.552 32.164 31.700 -0.147 0.000 0.923 224 T N -1.965 112.607 114.554 0.029 0.000 2.821 224 T HA -0.173 4.177 4.350 -0.001 0.000 0.267 224 T C 1.264 176.016 174.700 0.086 0.000 1.046 224 T CA 1.427 63.565 62.100 0.063 0.000 1.139 224 T CB -0.943 67.963 68.868 0.063 0.000 0.871 224 T HN 0.447 nan 8.240 nan 0.000 0.454 225 D N 0.676 121.131 120.400 0.091 0.000 2.178 225 D HA -0.139 4.501 4.640 -0.001 0.000 0.201 225 D C 1.879 178.242 176.300 0.106 0.000 0.980 225 D CA 0.660 54.712 54.000 0.087 0.000 0.842 225 D CB -0.836 40.012 40.800 0.079 0.000 0.948 225 D HN 0.478 nan 8.370 nan 0.000 0.472 226 F N 0.668 120.616 119.950 -0.004 0.000 2.113 226 F HA -0.044 4.482 4.527 -0.001 0.000 0.297 226 F C 2.211 178.007 175.800 -0.008 0.000 1.103 226 F CA 0.667 58.673 58.000 0.010 0.000 1.248 226 F CB -0.231 38.784 39.000 0.024 0.000 0.999 226 F HN -0.054 nan 8.300 nan 0.000 0.475 227 L N 1.033 122.408 121.223 0.254 0.000 2.017 227 L HA -0.212 4.128 4.340 -0.001 0.000 0.208 227 L C 2.134 179.001 176.870 -0.004 0.000 1.073 227 L CA 1.996 56.902 54.840 0.110 0.000 0.745 227 L CB -1.413 40.677 42.059 0.052 0.000 0.894 227 L HN 0.215 nan 8.230 nan 0.000 0.432 228 N N -0.072 118.641 118.700 0.021 0.000 2.036 228 N HA -0.252 4.487 4.740 -0.001 0.000 0.195 228 N C 1.773 177.259 175.510 -0.040 0.000 1.037 228 N CA 1.973 55.029 53.050 0.010 0.000 0.855 228 N CB -0.083 38.423 38.487 0.032 0.000 1.033 228 N HN 0.380 nan 8.380 nan 0.000 0.423 229 K N -0.009 120.339 120.400 -0.086 0.000 2.103 229 K HA -0.150 4.170 4.320 -0.001 0.000 0.207 229 K C 2.129 178.619 176.600 -0.183 0.000 1.048 229 K CA 1.720 57.924 56.287 -0.139 0.000 0.930 229 K CB -0.339 32.045 32.500 -0.193 0.000 0.716 229 K HN 0.525 nan 8.250 nan 0.000 0.444 230 M N -0.210 119.242 119.600 -0.246 0.000 2.419 230 M HA -0.001 4.479 4.480 -0.001 0.000 0.264 230 M C 1.472 177.694 176.300 -0.131 0.000 1.082 230 M CA 1.485 56.642 55.300 -0.238 0.000 1.119 230 M CB -0.208 32.203 32.600 -0.314 0.000 1.398 230 M HN -0.026 nan 8.290 nan 0.000 0.453 231 L N 0.805 121.977 121.223 -0.085 0.000 2.492 231 L HA 0.079 4.418 4.340 -0.001 0.000 0.223 231 L C 0.739 177.602 176.870 -0.012 0.000 1.132 231 L CA 0.035 54.855 54.840 -0.034 0.000 0.850 231 L CB -0.464 41.593 42.059 -0.002 0.000 0.966 231 L HN 0.432 nan 8.230 nan 0.000 0.454 232 Q N 1.486 121.268 119.800 -0.030 0.000 2.275 232 Q HA -0.094 4.246 4.340 -0.001 0.000 0.293 232 Q C 0.345 176.337 176.000 -0.014 0.000 1.129 232 Q CA 0.053 55.846 55.803 -0.018 0.000 0.971 232 Q CB 0.062 28.781 28.738 -0.030 0.000 1.098 232 Q HN 0.242 nan 8.270 nan 0.000 0.386 233 N N 0.348 119.050 118.700 0.004 0.000 2.946 233 N HA -0.219 4.521 4.740 -0.001 0.000 0.228 233 N C -0.340 175.177 175.510 0.012 0.000 0.873 233 N CA 0.769 53.823 53.050 0.007 0.000 1.029 233 N CB -0.610 37.877 38.487 -0.000 0.000 1.047 233 N HN 0.524 nan 8.380 nan 0.000 0.612 234 L N 1.835 123.064 121.223 0.010 0.000 2.483 234 L HA -0.037 4.303 4.340 -0.001 0.000 0.276 234 L C 0.601 177.496 176.870 0.041 0.000 1.213 234 L CA 0.847 55.699 54.840 0.020 0.000 0.843 234 L CB 0.223 42.293 42.059 0.018 0.000 1.107 234 L HN 0.021 nan 8.230 nan 0.000 0.487 235 D N 3.051 123.480 120.400 0.048 0.000 2.845 235 D HA 0.132 4.771 4.640 -0.001 0.000 0.235 235 D C -0.479 175.868 176.300 0.080 0.000 1.158 235 D CA 0.182 54.216 54.000 0.056 0.000 0.990 235 D CB 0.358 41.187 40.800 0.048 0.000 1.094 235 D HN 0.044 nan 8.370 nan 0.000 0.486 236 V N 2.494 122.466 119.914 0.097 0.000 2.409 236 V HA 0.288 4.408 4.120 -0.001 0.000 0.291 236 V C 0.221 176.420 176.094 0.176 0.000 1.020 236 V CA -0.798 61.589 62.300 0.145 0.000 0.848 236 V CB 2.207 34.122 31.823 0.153 0.000 0.990 236 V HN 0.105 nan 8.190 nan 0.000 0.430 237 I N 4.245 124.918 120.570 0.172 0.000 2.359 237 I HA 0.465 4.634 4.170 -0.001 0.000 0.294 237 I C 0.068 176.267 176.117 0.137 0.000 0.987 237 I CA -0.942 60.442 61.300 0.140 0.000 1.225 237 I CB 1.671 39.723 38.000 0.087 0.000 1.366 237 I HN 0.544 nan 8.210 nan 0.000 0.466 238 K N 5.591 126.039 120.400 0.080 0.000 2.227 238 K HA 0.375 4.695 4.320 -0.001 0.000 0.280 238 K C -1.051 175.481 176.600 -0.113 0.000 1.041 238 K CA -0.351 55.853 56.287 -0.139 0.000 0.905 238 K CB 1.079 33.521 32.500 -0.097 0.000 1.068 238 K HN 0.365 nan 8.250 nan 0.000 0.470 239 V N 8.236 128.051 119.914 -0.165 0.000 2.427 239 V HA 0.244 4.364 4.120 -0.001 0.000 0.268 239 V C -2.001 174.027 176.094 -0.110 0.000 1.046 239 V CA -1.835 60.386 62.300 -0.131 0.000 0.970 239 V CB 0.713 32.407 31.823 -0.214 0.000 1.001 239 V HN 0.846 nan 8.190 nan 0.000 0.476 240 P HA 0.090 nan 4.420 nan 0.000 0.268 240 P C 0.647 178.025 177.300 0.129 0.000 1.208 240 P CA 0.316 63.433 63.100 0.029 0.000 0.777 240 P CB 0.270 31.991 31.700 0.036 0.000 0.875 241 F N -0.926 118.996 119.950 -0.046 0.000 2.563 241 F HA -0.317 4.210 4.527 -0.001 0.000 0.667 241 F C -0.540 175.258 175.800 -0.005 0.000 0.490 241 F CA 0.878 58.863 58.000 -0.025 0.000 0.776 241 F CB -1.169 37.811 39.000 -0.033 0.000 1.646 241 F HN 0.127 nan 8.300 nan 0.000 0.262 242 L N 3.116 124.288 121.223 -0.085 0.000 2.326 242 L HA 0.256 4.596 4.340 -0.001 0.000 0.278 242 L C -1.336 175.595 176.870 0.102 0.000 1.092 242 L CA -1.340 53.453 54.840 -0.078 0.000 0.810 242 L CB 0.467 42.319 42.059 -0.344 0.000 1.153 242 L HN -0.072 nan 8.230 nan 0.000 0.439 243 P HA -0.102 nan 4.420 nan 0.000 0.244 243 P C -0.214 177.154 177.300 0.112 0.000 1.211 243 P CA 0.461 63.636 63.100 0.124 0.000 0.760 243 P CB -0.099 31.634 31.700 0.056 0.000 0.961 244 F N 0.383 120.197 119.950 -0.227 0.000 2.427 244 F HA 0.293 4.819 4.527 -0.001 0.000 0.352 244 F C 0.727 176.284 175.800 -0.405 0.000 1.100 244 F CA -1.332 56.552 58.000 -0.193 0.000 1.191 244 F CB -0.467 38.481 39.000 -0.087 0.000 1.128 244 F HN -0.141 nan 8.300 nan 0.000 0.533 245 Y N 1.864 122.292 120.300 0.213 0.000 2.328 245 Y HA 0.568 5.118 4.550 -0.001 0.000 0.336 245 Y C -0.070 175.899 175.900 0.116 0.000 0.960 245 Y CA -1.214 56.971 58.100 0.141 0.000 1.134 245 Y CB 1.807 40.339 38.460 0.120 0.000 1.166 245 Y HN 0.505 nan 8.280 nan 0.000 0.464 246 V N 0.126 120.167 119.914 0.211 0.000 2.919 246 V HA 0.962 5.082 4.120 -0.001 0.000 0.316 246 V C -0.485 175.699 176.094 0.150 0.000 1.077 246 V CA -0.454 61.936 62.300 0.151 0.000 0.977 246 V CB 1.907 33.810 31.823 0.132 0.000 1.039 246 V HN 0.736 nan 8.190 nan 0.000 0.441 247 T N 2.139 116.770 114.554 0.127 0.000 2.802 247 T HA 0.536 4.886 4.350 -0.001 0.000 0.311 247 T C -1.077 173.682 174.700 0.098 0.000 1.405 247 T CA -0.691 61.477 62.100 0.114 0.000 1.016 247 T CB 1.389 70.330 68.868 0.122 0.000 1.352 247 T HN 0.866 nan 8.240 nan 0.000 0.498 248 L N 2.592 123.863 121.223 0.079 0.000 2.453 248 L HA 0.207 4.546 4.340 -0.001 0.000 0.272 248 L C 1.857 178.760 176.870 0.055 0.000 1.182 248 L CA -0.683 54.197 54.840 0.066 0.000 0.858 248 L CB 0.393 42.482 42.059 0.050 0.000 1.120 248 L HN 0.843 nan 8.230 nan 0.000 0.474 249 c N 1.140 119.771 118.600 0.052 0.000 2.409 249 c HA -0.103 4.466 4.570 -0.001 0.000 0.288 249 c C 1.896 175.991 174.090 0.008 0.000 1.395 249 c CA 0.834 57.180 56.329 0.029 0.000 1.792 249 c CB -1.508 41.020 42.510 0.029 0.000 1.847 249 c HN 0.985 nan 8.230 nan 0.000 0.534 250 N N 0.858 119.567 118.700 0.015 0.000 2.251 250 N HA -0.045 4.695 4.740 -0.001 0.000 0.217 250 N C -0.178 175.340 175.510 0.013 0.000 1.124 250 N CA -0.153 52.902 53.050 0.008 0.000 0.843 250 N CB -1.218 37.273 38.487 0.008 0.000 1.024 250 N HN 0.633 nan 8.380 nan 0.000 0.501 251 N N 1.090 119.803 118.700 0.022 0.000 2.423 251 N HA -0.073 4.666 4.740 -0.001 0.000 0.275 251 N C 0.858 176.382 175.510 0.022 0.000 1.283 251 N CA 0.162 53.229 53.050 0.029 0.000 0.932 251 N CB 0.566 39.080 38.487 0.045 0.000 1.185 251 N HN 0.318 nan 8.380 nan 0.000 0.483 252 S N 3.690 119.401 115.700 0.018 0.000 2.469 252 S HA -0.134 4.335 4.470 -0.001 0.000 0.238 252 S C 1.194 175.805 174.600 0.018 0.000 0.998 252 S CA 0.748 58.957 58.200 0.014 0.000 0.957 252 S CB -0.009 63.199 63.200 0.012 0.000 0.764 252 S HN 0.647 nan 8.310 nan 0.000 0.514 253 K N 0.781 121.195 120.400 0.023 0.000 2.432 253 K HA 0.223 4.542 4.320 -0.001 0.000 0.196 253 K C 0.033 176.651 176.600 0.031 0.000 1.038 253 K CA -0.004 56.296 56.287 0.021 0.000 0.986 253 K CB -0.344 32.167 32.500 0.019 0.000 0.782 253 K HN 0.419 nan 8.250 nan 0.000 0.485 254 L N 4.580 125.833 121.223 0.050 0.000 2.615 254 L HA 0.021 4.361 4.340 -0.001 0.000 0.271 254 L C -1.745 175.181 176.870 0.093 0.000 1.183 254 L CA -1.203 53.695 54.840 0.096 0.000 0.933 254 L CB -0.334 41.779 42.059 0.089 0.000 1.199 254 L HN 0.003 nan 8.230 nan 0.000 0.487 255 P HA 0.177 nan 4.420 nan 0.000 0.278 255 P C -0.648 176.701 177.300 0.082 0.000 1.258 255 P CA -0.508 62.595 63.100 0.006 0.000 0.811 255 P CB 1.156 32.771 31.700 -0.143 0.000 1.063 256 T N 1.822 116.399 114.554 0.037 0.000 2.767 256 T HA 0.373 4.723 4.350 -0.001 0.000 0.288 256 T C 0.008 174.688 174.700 -0.033 0.000 0.963 256 T CA -0.001 62.186 62.100 0.145 0.000 1.019 256 T CB -0.264 68.695 68.868 0.152 0.000 0.923 256 T HN 0.115 nan 8.240 nan 0.000 0.468 257 F N 2.495 122.520 119.950 0.125 0.000 2.471 257 F HA 0.251 4.777 4.527 -0.000 0.000 0.353 257 F C 1.321 177.007 175.800 -0.190 0.000 1.113 257 F CA -0.028 57.904 58.000 -0.114 0.000 1.262 257 F CB 0.624 39.587 39.000 -0.062 0.000 1.146 257 F HN 0.460 nan 8.300 nan 0.000 0.578 258 E N 3.442 123.452 120.200 -0.317 0.000 2.241 258 E HA 0.348 4.698 4.350 -0.001 0.000 0.263 258 E C -1.539 174.825 176.600 -0.394 0.000 0.882 258 E CA -0.603 55.697 56.400 -0.165 0.000 0.769 258 E CB 1.668 31.380 29.700 0.019 0.000 1.185 258 E HN 0.305 nan 8.360 nan 0.000 0.415 259 F N 1.179 121.189 119.950 0.101 0.000 2.482 259 F HA 0.464 4.991 4.527 -0.001 0.000 0.331 259 F C 0.476 176.274 175.800 -0.002 0.000 1.115 259 F CA -0.686 57.326 58.000 0.019 0.000 0.955 259 F CB 2.137 41.141 39.000 0.006 0.000 1.136 259 F HN 0.202 nan 8.300 nan 0.000 0.452 260 T N -1.108 113.513 114.554 0.111 0.000 2.909 260 T HA 0.808 5.158 4.350 -0.001 0.000 0.299 260 T C -0.590 174.114 174.700 0.007 0.000 1.073 260 T CA -0.772 61.318 62.100 -0.018 0.000 0.999 260 T CB 1.758 70.595 68.868 -0.051 0.000 1.098 260 T HN 0.711 nan 8.240 nan 0.000 0.477 261 S N 0.606 116.288 115.700 -0.030 0.000 2.740 261 S HA 0.477 4.947 4.470 -0.001 0.000 0.300 261 S C 0.807 175.392 174.600 -0.026 0.000 1.147 261 S CA -0.448 57.752 58.200 0.001 0.000 0.871 261 S CB 1.478 64.705 63.200 0.045 0.000 1.173 261 S HN 1.014 nan 8.310 nan 0.000 0.510 262 E N 0.363 120.557 120.200 -0.010 0.000 2.478 262 E HA -0.025 4.325 4.350 -0.001 0.000 0.198 262 E C 0.599 177.191 176.600 -0.013 0.000 1.046 262 E CA 0.661 57.052 56.400 -0.015 0.000 0.870 262 E CB -0.345 29.352 29.700 -0.006 0.000 0.818 262 E HN 0.474 nan 8.360 nan 0.000 0.527 263 N N 0.518 119.215 118.700 -0.004 0.000 2.432 263 N HA 0.138 4.878 4.740 -0.001 0.000 0.174 263 N C 0.541 176.031 175.510 -0.035 0.000 1.037 263 N CA 1.124 54.180 53.050 0.011 0.000 0.892 263 N CB 0.999 39.524 38.487 0.063 0.000 1.049 263 N HN 0.269 nan 8.380 nan 0.000 0.442 264 G N -0.565 108.152 108.800 -0.139 0.000 2.645 264 G HA2 0.490 4.450 3.960 -0.001 0.000 0.292 264 G HA3 0.490 4.450 3.960 -0.001 0.000 0.292 264 G C -1.690 172.812 174.900 -0.663 0.000 1.415 264 G CA -0.477 44.401 45.100 -0.369 0.000 0.785 264 G HN -0.047 nan 8.290 nan 0.000 0.483 265 K N 0.278 120.201 120.400 -0.795 0.000 2.541 265 K HA 0.521 4.841 4.320 -0.001 0.000 0.250 265 K C -1.743 174.471 176.600 -0.643 0.000 0.950 265 K CA -0.657 55.273 56.287 -0.597 0.000 0.805 265 K CB 1.480 33.843 32.500 -0.228 0.000 1.166 265 K HN 0.452 nan 8.250 nan 0.000 0.430 266 Y N 1.510 121.862 120.300 0.088 0.000 2.335 266 Y HA 0.292 4.841 4.550 -0.000 0.000 0.338 266 Y C 0.590 176.693 175.900 0.338 0.000 0.977 266 Y CA -0.745 57.408 58.100 0.088 0.000 1.114 266 Y CB 1.903 40.347 38.460 -0.027 0.000 1.182 266 Y HN 0.499 nan 8.280 nan 0.000 0.463 267 T N 0.620 115.480 114.554 0.511 0.000 2.912 267 T HA 0.735 5.084 4.350 -0.001 0.000 0.288 267 T C -1.349 173.635 174.700 0.474 0.000 1.030 267 T CA -0.856 61.506 62.100 0.437 0.000 1.020 267 T CB 1.793 70.828 68.868 0.279 0.000 1.056 267 T HN 0.394 nan 8.240 nan 0.000 0.480 268 L N 2.134 123.666 121.223 0.514 0.000 2.427 268 L HA 0.534 4.874 4.340 -0.001 0.000 0.264 268 L C -0.468 176.784 176.870 0.636 0.000 0.989 268 L CA -0.392 54.767 54.840 0.533 0.000 0.865 268 L CB 1.221 43.656 42.059 0.626 0.000 1.209 268 L HN 0.757 nan 8.230 nan 0.000 0.430 269 E N 4.541 125.069 120.200 0.547 0.000 2.392 269 E HA 0.220 4.570 4.350 -0.001 0.000 0.256 269 E C -1.715 175.016 176.600 0.218 0.000 1.145 269 E CA -1.233 55.400 56.400 0.388 0.000 0.929 269 E CB 0.230 30.116 29.700 0.310 0.000 0.998 269 E HN 0.329 nan 8.360 nan 0.000 0.442 270 P HA -0.244 nan 4.420 nan 0.000 0.216 270 P C 0.741 177.749 177.300 -0.487 0.000 1.153 270 P CA 1.676 64.385 63.100 -0.651 0.000 0.858 270 P CB 0.056 31.558 31.700 -0.331 0.000 0.789 271 E N -1.415 118.599 120.200 -0.311 0.000 2.219 271 E HA -0.244 4.105 4.350 -0.001 0.000 0.198 271 E C 1.291 177.625 176.600 -0.444 0.000 0.998 271 E CA 1.342 57.516 56.400 -0.376 0.000 0.818 271 E CB -1.173 28.258 29.700 -0.449 0.000 0.741 271 E HN 0.380 nan 8.360 nan 0.000 0.477 272 Y N -0.116 120.153 120.300 -0.051 0.000 2.448 272 Y HA -0.020 4.529 4.550 -0.001 0.000 0.289 272 Y C 1.624 177.594 175.900 0.117 0.000 1.114 272 Y CA 0.827 58.949 58.100 0.037 0.000 1.235 272 Y CB 0.089 38.607 38.460 0.096 0.000 1.045 272 Y HN 0.257 nan 8.280 nan 0.000 0.554 273 Y N -2.224 118.199 120.300 0.206 0.000 2.467 273 Y HA 0.472 5.021 4.550 -0.001 0.000 0.250 273 Y C -0.332 175.623 175.900 0.092 0.000 1.155 273 Y CA -0.691 57.501 58.100 0.153 0.000 1.249 273 Y CB -0.331 38.241 38.460 0.187 0.000 1.146 273 Y HN -0.206 nan 8.280 nan 0.000 0.524 274 L N 2.781 123.981 121.223 -0.039 0.000 2.257 274 L HA 0.381 4.721 4.340 -0.001 0.000 0.290 274 L C -0.269 176.596 176.870 -0.009 0.000 1.044 274 L CA -0.499 54.322 54.840 -0.032 0.000 0.810 274 L CB 1.341 43.324 42.059 -0.127 0.000 1.193 274 L HN 0.244 nan 8.230 nan 0.000 0.425 275 Q N 1.918 121.715 119.800 -0.004 0.000 2.180 275 Q HA 0.428 4.768 4.340 -0.001 0.000 0.241 275 Q C -0.019 176.012 176.000 0.053 0.000 0.970 275 Q CA 0.081 55.881 55.803 -0.004 0.000 0.919 275 Q CB 1.073 29.789 28.738 -0.037 0.000 1.222 275 Q HN 0.573 nan 8.270 nan 0.000 0.482 276 H N -0.098 118.971 119.070 -0.003 0.000 4.271 276 H HA -0.202 4.354 4.556 -0.001 0.000 0.088 276 H C -0.565 174.761 175.328 -0.005 0.000 0.628 276 H CA 0.212 56.262 56.048 0.005 0.000 1.138 276 H CB -0.813 28.966 29.762 0.027 0.000 1.026 276 H HN 0.588 nan 8.280 nan 0.000 0.846 277 I N 1.884 122.563 120.570 0.181 0.000 7.989 277 I HA -0.184 3.986 4.170 -0.001 0.000 0.126 277 I C -0.360 175.778 176.117 0.035 0.000 1.847 277 I CA 1.190 62.534 61.300 0.074 0.000 2.041 277 I CB -1.134 36.886 38.000 0.032 0.000 3.747 277 I HN 0.857 nan 8.210 nan 0.000 0.170 278 E N 1.742 121.956 120.200 0.025 0.000 2.267 278 E HA -0.169 4.181 4.350 -0.001 0.000 0.237 278 E C -0.013 176.567 176.600 -0.033 0.000 1.170 278 E CA 1.220 57.619 56.400 -0.001 0.000 0.704 278 E CB -1.133 28.566 29.700 -0.002 0.000 1.234 278 E HN 0.858 nan 8.360 nan 0.000 0.397 279 D N -0.397 119.969 120.400 -0.056 0.000 2.428 279 D HA 0.219 4.859 4.640 -0.001 0.000 0.272 279 D C -0.122 176.109 176.300 -0.115 0.000 1.195 279 D CA 0.012 53.917 54.000 -0.159 0.000 1.105 279 D CB 0.568 41.141 40.800 -0.378 0.000 1.109 279 D HN 0.043 nan 8.370 nan 0.000 0.433 280 V N 0.568 120.405 119.914 -0.128 0.000 2.313 280 V HA 0.574 4.693 4.120 -0.001 0.000 0.252 280 V C 0.655 176.737 176.094 -0.021 0.000 1.112 280 V CA 1.237 63.499 62.300 -0.063 0.000 0.984 280 V CB -0.556 31.235 31.823 -0.054 0.000 1.157 280 V HN 0.705 nan 8.190 nan 0.000 0.493 281 G N 7.005 115.795 108.800 -0.016 0.000 2.893 281 G HA2 -0.153 3.807 3.960 -0.001 0.000 0.222 281 G HA3 -0.153 3.807 3.960 -0.001 0.000 0.222 281 G C -1.839 173.062 174.900 0.001 0.000 1.345 281 G CA 0.062 45.162 45.100 -0.001 0.000 1.129 281 G HN 0.622 nan 8.290 nan 0.000 0.560 282 P HA 0.467 nan 4.420 nan 0.000 0.223 282 P C 0.679 177.988 177.300 0.016 0.000 1.128 282 P CA 1.411 64.519 63.100 0.014 0.000 0.664 282 P CB -0.182 31.530 31.700 0.020 0.000 0.973 283 G N 0.232 109.050 108.800 0.031 0.000 3.378 283 G HA2 0.499 4.458 3.960 -0.001 0.000 0.332 283 G HA3 0.499 4.458 3.960 -0.001 0.000 0.332 283 G C -1.381 173.566 174.900 0.079 0.000 1.490 283 G CA -0.079 45.047 45.100 0.044 0.000 1.068 283 G HN 0.207 nan 8.290 nan 0.000 0.492 284 L N 1.957 123.245 121.223 0.110 0.000 2.292 284 L HA 0.763 5.103 4.340 -0.001 0.000 0.284 284 L C -0.420 176.685 176.870 0.391 0.000 1.065 284 L CA -0.607 54.349 54.840 0.194 0.000 0.806 284 L CB 1.057 43.226 42.059 0.183 0.000 1.175 284 L HN 0.308 nan 8.230 nan 0.000 0.431 285 c N 5.571 124.329 118.600 0.263 0.000 2.561 285 c HA 0.611 5.180 4.570 -0.001 0.000 0.319 285 c C 0.089 174.104 174.090 -0.125 0.000 1.198 285 c CA -0.942 55.469 56.329 0.135 0.000 1.665 285 c CB 1.607 44.160 42.510 0.072 0.000 2.258 285 c HN 0.940 nan 8.230 nan 0.000 0.493 286 M N 3.224 122.516 119.600 -0.512 0.000 2.264 286 M HA 0.579 5.058 4.480 -0.001 0.000 0.352 286 M C -1.459 174.818 176.300 -0.038 0.000 1.173 286 M CA -0.360 54.744 55.300 -0.326 0.000 1.075 286 M CB 0.694 33.002 32.600 -0.487 0.000 1.621 286 M HN 0.526 nan 8.290 nan 0.000 0.457 287 L N 4.684 125.981 121.223 0.122 0.000 2.290 287 L HA 0.247 4.586 4.340 -0.001 0.000 0.284 287 L C 0.526 177.501 176.870 0.175 0.000 1.078 287 L CA 0.103 55.089 54.840 0.244 0.000 0.815 287 L CB 0.515 42.759 42.059 0.309 0.000 1.162 287 L HN 0.680 nan 8.230 nan 0.000 0.435 288 N N 4.708 123.512 118.700 0.174 0.000 3.243 288 N HA 0.254 4.993 4.740 -0.001 0.000 0.310 288 N C -0.994 174.554 175.510 0.064 0.000 1.313 288 N CA 0.239 53.343 53.050 0.090 0.000 1.204 288 N CB -0.402 38.140 38.487 0.092 0.000 1.483 288 N HN 0.437 nan 8.380 nan 0.000 0.553 289 I N 1.397 122.004 120.570 0.062 0.000 2.686 289 I HA 0.437 4.606 4.170 -0.001 0.000 0.295 289 I C -0.375 175.784 176.117 0.070 0.000 1.114 289 I CA -1.040 60.257 61.300 -0.004 0.000 1.038 289 I CB 2.254 40.208 38.000 -0.078 0.000 1.238 289 I HN 0.033 nan 8.210 nan 0.000 0.420 290 I N 1.215 121.808 120.570 0.039 0.000 2.802 290 I HA 0.752 4.921 4.170 -0.001 0.000 0.298 290 I C -0.261 175.889 176.117 0.055 0.000 1.176 290 I CA -0.710 60.657 61.300 0.113 0.000 1.025 290 I CB 2.245 40.291 38.000 0.076 0.000 1.243 290 I HN 0.571 nan 8.210 nan 0.000 0.424 291 G N 4.981 113.845 108.800 0.106 0.000 2.364 291 G HA2 0.526 4.486 3.960 -0.001 0.000 0.267 291 G HA3 0.526 4.486 3.960 -0.001 0.000 0.267 291 G C -1.210 173.708 174.900 0.029 0.000 1.233 291 G CA -0.227 44.906 45.100 0.054 0.000 0.885 291 G HN 0.623 nan 8.290 nan 0.000 0.490 292 L N 2.044 123.270 121.223 0.006 0.000 2.526 292 L HA 0.497 4.837 4.340 -0.001 0.000 0.263 292 L C -1.723 175.180 176.870 0.055 0.000 0.943 292 L CA -0.800 54.041 54.840 0.001 0.000 0.859 292 L CB 2.505 44.570 42.059 0.010 0.000 1.313 292 L HN 0.377 nan 8.230 nan 0.000 0.406 293 D N 4.419 124.812 120.400 -0.012 0.000 2.217 293 D HA 0.539 5.178 4.640 -0.001 0.000 0.243 293 D C -0.888 175.408 176.300 -0.007 0.000 1.054 293 D CA 0.415 54.450 54.000 0.058 0.000 0.838 293 D CB 1.406 42.219 40.800 0.022 0.000 1.162 293 D HN 0.279 nan 8.370 nan 0.000 0.472 294 F N 0.775 120.694 119.950 -0.053 0.000 2.618 294 F HA 0.314 4.841 4.527 -0.001 0.000 0.332 294 F C -1.102 174.684 175.800 -0.023 0.000 1.061 294 F CA -1.928 56.047 58.000 -0.041 0.000 0.974 294 F CB 1.101 40.064 39.000 -0.061 0.000 1.310 294 F HN 0.142 nan 8.300 nan 0.000 0.491 295 P HA -0.145 nan 4.420 nan 0.000 0.217 295 P C -0.369 176.987 177.300 0.094 0.000 1.151 295 P CA 1.172 64.335 63.100 0.106 0.000 0.849 295 P CB 0.014 31.768 31.700 0.090 0.000 0.787 296 V N -5.274 114.700 119.914 0.100 0.000 2.604 296 V HA 0.574 4.694 4.120 -0.001 0.000 0.305 296 V C -2.915 173.200 176.094 0.035 0.000 1.043 296 V CA -3.087 59.248 62.300 0.058 0.000 0.888 296 V CB 1.688 33.535 31.823 0.041 0.000 0.995 296 V HN -0.218 nan 8.190 nan 0.000 0.429 297 P HA 0.146 nan 4.420 nan 0.000 0.255 297 P C -0.409 176.848 177.300 -0.073 0.000 1.161 297 P CA 0.983 64.084 63.100 0.003 0.000 0.768 297 P CB 0.021 31.752 31.700 0.052 0.000 0.746 298 T N 3.927 118.352 114.554 -0.215 0.000 2.893 298 T HA 0.550 4.900 4.350 -0.001 0.000 0.293 298 T C -0.681 173.773 174.700 -0.410 0.000 1.027 298 T CA -0.252 61.590 62.100 -0.430 0.000 0.988 298 T CB 0.751 68.859 68.868 -1.266 0.000 1.043 298 T HN 0.008 nan 8.240 nan 0.000 0.461 299 F N 1.760 121.487 119.950 -0.372 0.000 2.458 299 F HA 0.582 5.109 4.527 -0.001 0.000 0.336 299 F C 0.167 175.746 175.800 -0.367 0.000 1.114 299 F CA -1.031 56.790 58.000 -0.298 0.000 0.987 299 F CB 1.241 40.089 39.000 -0.254 0.000 1.130 299 F HN 0.323 nan 8.300 nan 0.000 0.458 300 I N 4.861 125.351 120.570 -0.134 0.000 2.304 300 I HA 0.151 4.321 4.170 -0.001 0.000 0.291 300 I C -0.799 175.211 176.117 -0.179 0.000 1.018 300 I CA -0.739 60.471 61.300 -0.150 0.000 1.260 300 I CB 1.033 39.011 38.000 -0.038 0.000 1.390 300 I HN 0.284 nan 8.210 nan 0.000 0.475 301 L N 7.364 128.405 121.223 -0.304 0.000 2.387 301 L HA 0.346 4.686 4.340 -0.001 0.000 0.267 301 L C 0.862 177.635 176.870 -0.161 0.000 1.197 301 L CA 0.250 54.839 54.840 -0.419 0.000 1.070 301 L CB -0.250 41.217 42.059 -0.986 0.000 1.349 301 L HN 0.615 nan 8.230 nan 0.000 0.422 302 G N 0.731 109.500 108.800 -0.052 0.000 2.509 302 G HA2 0.154 4.113 3.960 -0.001 0.000 0.269 302 G HA3 0.154 4.113 3.960 -0.001 0.000 0.269 302 G C 0.647 175.592 174.900 0.074 0.000 1.416 302 G CA -0.329 44.778 45.100 0.011 0.000 1.052 302 G HN 0.494 nan 8.290 nan 0.000 0.542 303 D N 0.450 120.889 120.400 0.065 0.000 2.191 303 D HA -0.139 4.501 4.640 -0.001 0.000 0.190 303 D C -0.031 176.325 176.300 0.093 0.000 1.007 303 D CA 1.717 55.770 54.000 0.089 0.000 0.865 303 D CB -1.199 39.661 40.800 0.100 0.000 0.929 303 D HN 0.147 nan 8.370 nan 0.000 0.447 304 P HA -0.120 nan 4.420 nan 0.000 0.218 304 P C 1.492 178.891 177.300 0.164 0.000 1.148 304 P CA 0.756 63.942 63.100 0.144 0.000 0.822 304 P CB -0.132 31.667 31.700 0.165 0.000 0.784 305 F N -0.339 119.625 119.950 0.024 0.000 2.128 305 F HA -0.066 4.460 4.527 -0.001 0.000 0.295 305 F C 2.098 177.915 175.800 0.028 0.000 1.100 305 F CA 1.472 59.492 58.000 0.033 0.000 1.260 305 F CB -0.576 38.404 39.000 -0.034 0.000 1.009 305 F HN -0.271 nan 8.300 nan 0.000 0.476 306 M N -0.321 119.385 119.600 0.177 0.000 2.374 306 M HA -0.128 4.352 4.480 -0.001 0.000 0.264 306 M C 2.129 178.390 176.300 -0.066 0.000 1.067 306 M CA 1.214 56.549 55.300 0.059 0.000 1.103 306 M CB -0.381 32.262 32.600 0.071 0.000 1.402 306 M HN 0.080 nan 8.290 nan 0.000 0.444 307 R N 0.334 120.791 120.500 -0.072 0.000 2.115 307 R HA -0.113 4.227 4.340 -0.001 0.000 0.230 307 R C 2.245 178.460 176.300 -0.142 0.000 1.111 307 R CA 1.174 57.216 56.100 -0.096 0.000 0.976 307 R CB -0.070 30.215 30.300 -0.023 0.000 0.870 307 R HN 0.323 nan 8.270 nan 0.000 0.445 308 K N -0.473 119.743 120.400 -0.306 0.000 2.098 308 K HA -0.041 4.279 4.320 -0.001 0.000 0.203 308 K C -0.261 175.931 176.600 -0.680 0.000 1.051 308 K CA 0.827 56.741 56.287 -0.621 0.000 0.957 308 K CB 0.241 32.003 32.500 -1.230 0.000 0.738 308 K HN 0.002 nan 8.250 nan 0.000 0.447 309 Y N 0.445 120.508 120.300 -0.395 0.000 2.331 309 Y HA 0.201 4.751 4.550 -0.000 0.000 0.338 309 Y C -0.265 175.577 175.900 -0.097 0.000 0.976 309 Y CA -1.387 56.524 58.100 -0.315 0.000 1.137 309 Y CB 0.867 38.919 38.460 -0.679 0.000 1.172 309 Y HN -0.033 nan 8.280 nan 0.000 0.478 310 F N 4.347 124.339 119.950 0.070 0.000 2.518 310 F HA 0.313 4.839 4.527 -0.001 0.000 0.359 310 F C 0.257 176.032 175.800 -0.042 0.000 1.118 310 F CA 0.065 58.120 58.000 0.090 0.000 1.287 310 F CB 0.595 39.699 39.000 0.174 0.000 1.132 310 F HN 0.506 nan 8.300 nan 0.000 0.587 311 T N 3.435 117.534 114.554 -0.758 0.000 2.893 311 T HA 0.684 5.034 4.350 -0.001 0.000 0.293 311 T C -1.113 172.917 174.700 -1.116 0.000 1.027 311 T CA -0.927 60.694 62.100 -0.799 0.000 0.988 311 T CB 1.483 70.079 68.868 -0.453 0.000 1.043 311 T HN 0.457 nan 8.240 nan 0.000 0.461 312 V N 2.544 121.767 119.914 -1.151 0.000 2.495 312 V HA 0.593 4.713 4.120 -0.001 0.000 0.298 312 V C -1.192 174.180 176.094 -1.204 0.000 1.031 312 V CA -0.901 60.830 62.300 -0.948 0.000 0.871 312 V CB 1.278 32.733 31.823 -0.614 0.000 0.988 312 V HN 0.916 nan 8.190 nan 0.000 0.432 313 F N 2.541 121.883 119.950 -1.012 0.000 2.382 313 F HA 0.450 4.976 4.527 -0.001 0.000 0.361 313 F C 0.105 175.320 175.800 -0.976 0.000 1.109 313 F CA -0.529 56.549 58.000 -1.537 0.000 1.031 313 F CB 1.387 38.624 39.000 -2.939 0.000 1.234 313 F HN 0.384 nan 8.300 nan 0.000 0.445 314 D N 3.110 123.350 120.400 -0.267 0.000 2.460 314 D HA 0.143 4.783 4.640 -0.001 0.000 0.232 314 D C 0.354 176.804 176.300 0.250 0.000 1.079 314 D CA -0.266 53.762 54.000 0.047 0.000 0.864 314 D CB 0.622 41.511 40.800 0.147 0.000 1.048 314 D HN 0.474 nan 8.370 nan 0.000 0.523 315 Y N 1.473 121.879 120.300 0.176 0.000 2.314 315 Y HA -0.112 4.437 4.550 -0.001 0.000 0.293 315 Y C 1.988 177.866 175.900 -0.035 0.000 1.129 315 Y CA 0.597 58.660 58.100 -0.063 0.000 1.201 315 Y CB 0.329 38.605 38.460 -0.306 0.000 0.999 315 Y HN 0.365 nan 8.280 nan 0.000 0.541 316 D N -0.044 120.484 120.400 0.213 0.000 2.117 316 D HA -0.145 4.494 4.640 -0.001 0.000 0.197 316 D C 0.889 177.336 176.300 0.246 0.000 0.987 316 D CA 1.380 55.490 54.000 0.184 0.000 0.829 316 D CB -0.412 40.473 40.800 0.142 0.000 0.961 316 D HN 0.481 nan 8.370 nan 0.000 0.460 317 N N -0.317 118.520 118.700 0.228 0.000 2.230 317 N HA 0.004 4.744 4.740 -0.001 0.000 0.202 317 N C -0.614 175.119 175.510 0.372 0.000 1.119 317 N CA -0.097 53.108 53.050 0.259 0.000 0.851 317 N CB 0.160 38.708 38.487 0.102 0.000 0.990 317 N HN 0.181 nan 8.380 nan 0.000 0.497 318 H N -0.087 119.181 119.070 0.330 0.000 2.604 318 H HA -0.156 4.400 4.556 -0.000 0.000 0.321 318 H C -0.450 175.018 175.328 0.233 0.000 1.132 318 H CA 0.921 57.151 56.048 0.303 0.000 1.129 318 H CB -1.766 28.041 29.762 0.075 0.000 1.526 318 H HN 0.435 nan 8.280 nan 0.000 0.415 319 S N -1.491 114.440 115.700 0.384 0.000 2.638 319 S HA 0.718 5.187 4.470 -0.001 0.000 0.274 319 S C -0.504 174.221 174.600 0.209 0.000 1.157 319 S CA -0.778 57.600 58.200 0.296 0.000 0.826 319 S CB 3.379 66.773 63.200 0.324 0.000 1.139 319 S HN 0.077 nan 8.310 nan 0.000 0.474 320 V N 1.075 120.987 119.914 -0.004 0.000 2.540 320 V HA 0.797 4.917 4.120 -0.001 0.000 0.302 320 V C 0.729 176.491 176.094 -0.553 0.000 1.035 320 V CA -0.081 61.991 62.300 -0.380 0.000 0.873 320 V CB 1.521 33.107 31.823 -0.396 0.000 0.992 320 V HN 1.222 nan 8.190 nan 0.000 0.428 321 G N 4.203 112.474 108.800 -0.882 0.000 2.400 321 G HA2 0.806 4.766 3.960 -0.001 0.000 0.333 321 G HA3 0.806 4.766 3.960 -0.001 0.000 0.333 321 G C -1.057 173.357 174.900 -0.810 0.000 1.143 321 G CA -0.512 43.883 45.100 -1.174 0.000 0.914 321 G HN 0.601 nan 8.290 nan 0.000 0.480 322 I N 0.708 120.908 120.570 -0.618 0.000 2.569 322 I HA 0.654 4.824 4.170 -0.001 0.000 0.290 322 I C -0.048 175.935 176.117 -0.222 0.000 1.088 322 I CA -0.800 60.205 61.300 -0.492 0.000 1.047 322 I CB 2.300 39.821 38.000 -0.800 0.000 1.237 322 I HN 0.687 nan 8.210 nan 0.000 0.421 323 A N 5.618 128.426 122.820 -0.019 0.000 2.587 323 A HA 0.618 4.938 4.320 -0.001 0.000 0.293 323 A C -1.314 176.514 177.584 0.405 0.000 1.087 323 A CA -0.588 51.566 52.037 0.197 0.000 0.692 323 A CB 1.962 21.007 19.000 0.075 0.000 1.291 323 A HN 0.667 nan 8.150 nan 0.000 0.407 324 L N 2.074 123.528 121.223 0.385 0.000 2.477 324 L HA 0.391 4.730 4.340 -0.001 0.000 0.272 324 L C 0.810 177.815 176.870 0.225 0.000 1.157 324 L CA 0.149 55.116 54.840 0.212 0.000 0.889 324 L CB 0.416 42.566 42.059 0.151 0.000 1.158 324 L HN 0.949 nan 8.230 nan 0.000 0.473 325 A N 6.525 129.441 122.820 0.159 0.000 2.440 325 A HA 0.142 4.462 4.320 -0.001 0.000 0.251 325 A C 0.302 178.024 177.584 0.229 0.000 1.089 325 A CA -0.317 51.894 52.037 0.291 0.000 0.779 325 A CB 0.143 19.303 19.000 0.267 0.000 1.022 325 A HN 0.790 nan 8.150 nan 0.000 0.492 326 K N 1.512 122.072 120.400 0.268 0.000 2.416 326 K HA 0.036 4.356 4.320 -0.001 0.000 0.283 326 K C 0.484 177.175 176.600 0.151 0.000 1.037 326 K CA -0.145 56.225 56.287 0.139 0.000 0.995 326 K CB 0.643 33.150 32.500 0.011 0.000 0.938 326 K HN 0.613 nan 8.250 nan 0.000 0.475 327 K N 1.373 121.824 120.400 0.085 0.000 2.113 327 K HA -0.140 4.179 4.320 -0.001 0.000 0.208 327 K C 0.687 177.283 176.600 -0.007 0.000 1.047 327 K CA 1.354 57.696 56.287 0.091 0.000 0.928 327 K CB -0.080 32.468 32.500 0.081 0.000 0.716 327 K HN 0.420 nan 8.250 nan 0.000 0.446 328 N N -1.070 117.589 118.700 -0.068 0.000 2.484 328 N HA 0.303 5.043 4.740 -0.001 0.000 0.269 328 N C -1.180 174.277 175.510 -0.088 0.000 1.237 328 N CA -0.512 52.463 53.050 -0.125 0.000 0.838 328 N CB 1.327 39.825 38.487 0.019 0.000 1.593 328 N HN -0.145 nan 8.380 nan 0.000 0.485 329 L N 0.000 121.197 121.223 -0.043 0.000 2.949 329 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 329 L CA 0.000 54.833 54.840 -0.012 0.000 0.813 329 L CB 0.000 42.124 42.059 0.109 0.000 0.961 329 L HN 0.000 nan 8.230 nan 0.000 0.502