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 1w6i_1_A DATA FIRST_RESID 1 DATA SEQUENCE SSNDNIELVD FQNIMFYGDA EVGDNQQPFT FILDTGSANL WVPSVKcTTA DATA SEQUENCE GcLTKHLYDS SKSRTYEKDG TKVEMNYVSG TVSGFFSKDL VTVGNLSLPY DATA SEQUENCE KFIEVIDTNG FEPTYTASTF DGILGLGWKD LSIGSVDPIV VELKNQNKIE DATA SEQUENCE NALFTFYLPV HDKHTGFLTI GGIEERFYEG PLTYEKLNHD LYWQITLDAH DATA SEQUENCE VGNIMLEKAN CIVDSGTSAI TVPTDFLNKM LQNLDVIKVP FLPFYVTLcN DATA SEQUENCE NSKLPTFEFT SENGKYTLEP EYYLQHIEDV GPGLcMLNII GLDFPVPTFI DATA SEQUENCE LGDPFMRKYF TVFDYDNHSV GIALAKKNL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.585 174.600 -0.024 0.000 1.055 1 S CA 0.000 58.168 58.200 -0.053 0.000 1.107 1 S CB 0.000 63.158 63.200 -0.070 0.000 0.593 2 S N 2.037 117.725 115.700 -0.021 0.000 2.478 2 S HA 0.197 4.667 4.470 -0.001 0.000 0.222 2 S C 0.188 174.796 174.600 0.013 0.000 1.008 2 S CA 0.536 58.734 58.200 -0.004 0.000 0.928 2 S CB -0.208 62.989 63.200 -0.005 0.000 0.781 2 S HN 0.629 nan 8.310 nan 0.000 0.518 3 N N 0.796 119.508 118.700 0.021 0.000 2.457 3 N HA 0.372 5.111 4.740 -0.001 0.000 0.290 3 N C -1.475 174.064 175.510 0.048 0.000 1.232 3 N CA -0.903 52.172 53.050 0.041 0.000 0.852 3 N CB 0.165 38.691 38.487 0.064 0.000 1.313 3 N HN -0.134 nan 8.380 nan 0.000 0.522 4 D N -0.274 120.158 120.400 0.052 0.000 2.401 4 D HA 0.146 4.785 4.640 -0.001 0.000 0.254 4 D C -1.057 175.296 176.300 0.088 0.000 1.192 4 D CA 0.293 54.326 54.000 0.056 0.000 0.885 4 D CB -0.090 40.730 40.800 0.034 0.000 1.147 4 D HN 0.377 nan 8.370 nan 0.000 0.478 5 N N 3.103 121.874 118.700 0.118 0.000 2.442 5 N HA 0.389 5.128 4.740 -0.001 0.000 0.274 5 N C -0.741 174.938 175.510 0.282 0.000 1.002 5 N CA -0.463 52.718 53.050 0.218 0.000 0.910 5 N CB 1.373 39.974 38.487 0.190 0.000 1.244 5 N HN 0.303 nan 8.380 nan 0.000 0.492 6 I N 0.908 121.635 120.570 0.262 0.000 2.339 6 I HA 0.206 4.375 4.170 -0.001 0.000 0.290 6 I C 0.559 176.763 176.117 0.145 0.000 0.994 6 I CA -0.720 60.691 61.300 0.185 0.000 1.191 6 I CB 1.290 39.344 38.000 0.091 0.000 1.343 6 I HN 0.426 nan 8.210 nan 0.000 0.458 7 E N 6.798 127.035 120.200 0.061 0.000 2.384 7 E HA 0.288 4.638 4.350 -0.001 0.000 0.266 7 E C -1.224 175.291 176.600 -0.143 0.000 1.012 7 E CA -0.161 56.080 56.400 -0.266 0.000 0.901 7 E CB 0.768 30.394 29.700 -0.124 0.000 0.967 7 E HN 0.452 nan 8.360 nan 0.000 0.435 8 L N 4.012 125.088 121.223 -0.245 0.000 2.334 8 L HA 0.580 4.920 4.340 -0.001 0.000 0.273 8 L C -0.795 176.060 176.870 -0.025 0.000 1.013 8 L CA -1.176 53.647 54.840 -0.028 0.000 0.816 8 L CB 1.849 43.885 42.059 -0.038 0.000 1.278 8 L HN 0.347 nan 8.230 nan 0.000 0.431 9 V N 0.626 120.593 119.914 0.088 0.000 2.735 9 V HA 0.278 4.398 4.120 -0.001 0.000 0.310 9 V C -0.636 175.501 176.094 0.071 0.000 1.061 9 V CA -0.876 61.463 62.300 0.065 0.000 0.913 9 V CB 2.264 34.143 31.823 0.093 0.000 1.005 9 V HN 0.843 nan 8.190 nan 0.000 0.428 10 D N 2.009 122.431 120.400 0.036 0.000 2.329 10 D HA 0.219 4.858 4.640 -0.001 0.000 0.246 10 D C -1.090 175.179 176.300 -0.051 0.000 1.111 10 D CA -0.209 53.795 54.000 0.008 0.000 0.941 10 D CB 2.121 42.914 40.800 -0.011 0.000 1.169 10 D HN 0.305 nan 8.370 nan 0.000 0.441 11 F N 0.910 120.672 119.950 -0.312 0.000 2.445 11 F HA 0.170 4.696 4.527 -0.001 0.000 0.348 11 F C 0.207 175.865 175.800 -0.235 0.000 1.125 11 F CA -0.497 57.282 58.000 -0.370 0.000 0.983 11 F CB 0.797 39.364 39.000 -0.722 0.000 1.198 11 F HN 0.526 nan 8.300 nan 0.000 0.436 12 Q N 3.560 122.902 119.800 -0.763 0.000 2.457 12 Q HA -0.369 3.971 4.340 -0.001 0.000 0.283 12 Q C 0.179 175.954 176.000 -0.374 0.000 1.234 12 Q CA 0.934 56.359 55.803 -0.630 0.000 0.877 12 Q CB -1.711 26.581 28.738 -0.744 0.000 1.250 12 Q HN 0.872 nan 8.270 nan 0.000 0.481 13 N N -0.687 117.807 118.700 -0.343 0.000 2.707 13 N HA -0.233 4.507 4.740 -0.001 0.000 0.253 13 N C -0.123 175.332 175.510 -0.093 0.000 0.998 13 N CA 1.508 54.440 53.050 -0.197 0.000 0.751 13 N CB -0.378 37.990 38.487 -0.198 0.000 0.920 13 N HN 0.611 nan 8.380 nan 0.000 0.539 14 I N -2.114 118.421 120.570 -0.059 0.000 3.903 14 I HA 0.130 4.300 4.170 -0.001 0.000 0.270 14 I C 1.136 177.285 176.117 0.054 0.000 1.104 14 I CA 0.406 61.710 61.300 0.007 0.000 1.349 14 I CB -0.479 37.526 38.000 0.009 0.000 1.793 14 I HN 0.122 nan 8.210 nan 0.000 0.407 15 M N 0.724 120.351 119.600 0.045 0.000 2.686 15 M HA 0.438 4.917 4.480 -0.001 0.000 0.262 15 M C -0.979 175.328 176.300 0.012 0.000 1.139 15 M CA -0.566 54.734 55.300 -0.001 0.000 0.928 15 M CB 1.745 34.309 32.600 -0.059 0.000 1.482 15 M HN 0.082 nan 8.290 nan 0.000 0.545 16 F N -1.275 118.544 119.950 -0.218 0.000 2.678 16 F HA 0.674 5.201 4.527 -0.001 0.000 0.308 16 F C -2.199 173.517 175.800 -0.140 0.000 1.118 16 F CA -1.403 56.451 58.000 -0.243 0.000 0.959 16 F CB 0.766 39.687 39.000 -0.131 0.000 1.305 16 F HN 0.328 nan 8.300 nan 0.000 0.443 17 Y N 0.902 121.276 120.300 0.124 0.000 2.598 17 Y HA 0.917 5.466 4.550 -0.001 0.000 0.340 17 Y C 0.390 176.392 175.900 0.170 0.000 1.038 17 Y CA -1.876 56.245 58.100 0.035 0.000 1.100 17 Y CB 2.126 40.586 38.460 -0.001 0.000 1.281 17 Y HN 1.035 nan 8.280 nan 0.000 0.488 18 G N 0.325 109.322 108.800 0.330 0.000 2.660 18 G HA2 0.540 4.500 3.960 -0.001 0.000 0.294 18 G HA3 0.540 4.500 3.960 -0.001 0.000 0.294 18 G C -1.849 173.204 174.900 0.254 0.000 1.369 18 G CA -0.724 44.531 45.100 0.259 0.000 0.912 18 G HN 0.408 nan 8.290 nan 0.000 0.479 19 D N -0.598 119.932 120.400 0.216 0.000 2.272 19 D HA 0.824 5.463 4.640 -0.001 0.000 0.247 19 D C 0.149 176.609 176.300 0.267 0.000 0.990 19 D CA 0.323 54.478 54.000 0.259 0.000 0.931 19 D CB 2.002 42.901 40.800 0.166 0.000 1.195 19 D HN 0.748 nan 8.370 nan 0.000 0.477 20 A N 0.782 123.832 122.820 0.383 0.000 2.590 20 A HA 0.545 4.864 4.320 -0.001 0.000 0.294 20 A C -1.497 176.317 177.584 0.384 0.000 1.046 20 A CA -0.905 51.270 52.037 0.231 0.000 0.684 20 A CB 1.290 20.240 19.000 -0.083 0.000 1.279 20 A HN 0.417 nan 8.150 nan 0.000 0.415 21 E N 0.417 120.746 120.200 0.215 0.000 2.299 21 E HA 0.777 5.126 4.350 -0.001 0.000 0.260 21 E C -1.050 175.670 176.600 0.200 0.000 0.944 21 E CA -0.932 55.630 56.400 0.269 0.000 0.815 21 E CB 1.711 31.501 29.700 0.149 0.000 1.252 21 E HN 0.614 nan 8.360 nan 0.000 0.418 22 V N -0.584 119.495 119.914 0.276 0.000 2.709 22 V HA 0.727 4.847 4.120 -0.001 0.000 0.308 22 V C 0.165 176.415 176.094 0.260 0.000 1.062 22 V CA 0.036 62.399 62.300 0.104 0.000 0.901 22 V CB 1.108 32.777 31.823 -0.257 0.000 1.003 22 V HN 1.069 nan 8.190 nan 0.000 0.425 23 G N 3.442 112.390 108.800 0.248 0.000 2.663 23 G HA2 -0.087 3.872 3.960 -0.001 0.000 0.686 23 G HA3 -0.087 3.872 3.960 -0.001 0.000 0.686 23 G C 0.223 175.244 174.900 0.201 0.000 1.246 23 G CA -0.005 45.282 45.100 0.313 0.000 0.795 23 G HN 0.954 nan 8.290 nan 0.000 0.627 24 D N 0.185 120.695 120.400 0.182 0.000 2.221 24 D HA -0.143 4.497 4.640 -0.001 0.000 0.204 24 D C 0.809 177.169 176.300 0.100 0.000 0.982 24 D CA 1.450 55.526 54.000 0.127 0.000 0.857 24 D CB -0.363 40.506 40.800 0.116 0.000 0.934 24 D HN 0.733 nan 8.370 nan 0.000 0.475 25 N N 0.724 119.486 118.700 0.104 0.000 2.498 25 N HA -0.019 4.721 4.740 -0.001 0.000 0.287 25 N C 0.892 176.447 175.510 0.076 0.000 1.097 25 N CA -0.501 52.591 53.050 0.070 0.000 0.973 25 N CB 2.406 40.925 38.487 0.052 0.000 1.153 25 N HN 0.140 nan 8.380 nan 0.000 0.472 26 Q N 1.270 121.099 119.800 0.047 0.000 1.817 26 Q HA -0.305 4.035 4.340 -0.001 0.000 0.290 26 Q C -0.637 175.391 176.000 0.047 0.000 1.048 26 Q CA 2.311 58.139 55.803 0.040 0.000 0.889 26 Q CB -0.219 28.523 28.738 0.006 0.000 0.991 26 Q HN 0.774 nan 8.270 nan 0.000 0.416 27 Q N 0.709 120.487 119.800 -0.037 0.000 2.418 27 Q HA -0.121 4.219 4.340 -0.001 0.000 0.340 27 Q C -2.395 173.434 176.000 -0.285 0.000 1.428 27 Q CA 0.177 55.892 55.803 -0.146 0.000 0.874 27 Q CB -0.855 27.940 28.738 0.094 0.000 1.094 27 Q HN 0.471 nan 8.270 nan 0.000 0.334 28 P HA 0.432 nan 4.420 nan 0.000 0.276 28 P C -0.576 176.393 177.300 -0.552 0.000 1.244 28 P CA 0.057 63.018 63.100 -0.232 0.000 0.801 28 P CB 0.586 32.229 31.700 -0.096 0.000 1.006 29 F N -1.514 118.476 119.950 0.066 0.000 2.641 29 F HA 0.262 4.789 4.527 -0.001 0.000 0.308 29 F C 0.251 175.825 175.800 -0.377 0.000 1.105 29 F CA -0.529 57.345 58.000 -0.210 0.000 0.964 29 F CB 1.929 40.611 39.000 -0.530 0.000 1.294 29 F HN 0.016 nan 8.300 nan 0.000 0.442 30 T N 3.195 117.558 114.554 -0.320 0.000 2.744 30 T HA 0.556 4.906 4.350 -0.001 0.000 0.291 30 T C -0.817 173.552 174.700 -0.552 0.000 0.957 30 T CA -0.144 61.776 62.100 -0.300 0.000 1.002 30 T CB 0.029 68.717 68.868 -0.300 0.000 0.919 30 T HN 0.204 nan 8.240 nan 0.000 0.468 31 F N 1.756 121.634 119.950 -0.121 0.000 2.541 31 F HA 0.606 5.133 4.527 -0.001 0.000 0.331 31 F C 0.420 176.067 175.800 -0.255 0.000 1.057 31 F CA -1.377 56.497 58.000 -0.210 0.000 0.975 31 F CB 1.136 40.021 39.000 -0.191 0.000 1.246 31 F HN 0.316 nan 8.300 nan 0.000 0.484 32 I N 2.943 123.397 120.570 -0.193 0.000 2.328 32 I HA 0.223 4.393 4.170 -0.001 0.000 0.287 32 I C -0.816 175.175 176.117 -0.210 0.000 1.012 32 I CA -0.446 60.653 61.300 -0.335 0.000 1.195 32 I CB 0.910 38.507 38.000 -0.672 0.000 1.350 32 I HN 0.296 nan 8.210 nan 0.000 0.464 33 L N 6.275 127.404 121.223 -0.157 0.000 2.401 33 L HA 0.163 4.503 4.340 -0.001 0.000 0.283 33 L C -0.143 176.665 176.870 -0.104 0.000 1.151 33 L CA -0.106 54.715 54.840 -0.033 0.000 0.942 33 L CB -0.355 41.872 42.059 0.280 0.000 1.283 33 L HN 0.534 nan 8.230 nan 0.000 0.442 34 D N 1.502 121.841 120.400 -0.102 0.000 2.428 34 D HA 0.062 4.701 4.640 -0.001 0.000 0.221 34 D C 1.432 177.761 176.300 0.049 0.000 1.123 34 D CA -0.369 53.600 54.000 -0.051 0.000 0.869 34 D CB 1.195 41.981 40.800 -0.024 0.000 1.032 34 D HN 0.503 nan 8.370 nan 0.000 0.506 35 T N -0.005 114.587 114.554 0.064 0.000 3.163 35 T HA 0.032 4.382 4.350 -0.001 0.000 0.260 35 T C 1.583 176.508 174.700 0.374 0.000 1.156 35 T CA 0.364 62.585 62.100 0.201 0.000 1.072 35 T CB 0.068 68.981 68.868 0.075 0.000 0.937 35 T HN 0.309 nan 8.240 nan 0.000 0.528 36 G N 0.770 109.743 108.800 0.289 0.000 3.189 36 G HA2 0.422 4.381 3.960 -0.001 0.000 0.225 36 G HA3 0.422 4.381 3.960 -0.001 0.000 0.225 36 G C 0.298 175.396 174.900 0.330 0.000 1.159 36 G CA 0.084 45.417 45.100 0.387 0.000 0.763 36 G HN 0.759 nan 8.290 nan 0.000 0.549 37 S N -2.208 113.635 115.700 0.239 0.000 2.651 37 S HA 0.713 5.182 4.470 -0.001 0.000 0.279 37 S C -0.178 174.505 174.600 0.139 0.000 1.148 37 S CA -0.113 58.194 58.200 0.178 0.000 0.837 37 S CB 1.959 65.353 63.200 0.323 0.000 1.138 37 S HN 0.622 nan 8.310 nan 0.000 0.478 38 A N 0.686 123.565 122.820 0.099 0.000 2.610 38 A HA 0.558 4.877 4.320 -0.001 0.000 0.291 38 A C -0.219 177.450 177.584 0.141 0.000 1.116 38 A CA -0.458 51.648 52.037 0.115 0.000 0.963 38 A CB -0.699 18.354 19.000 0.088 0.000 1.220 38 A HN 0.718 nan 8.150 nan 0.000 0.530 39 N N -0.800 117.998 118.700 0.163 0.000 2.328 39 N HA 0.674 5.413 4.740 -0.001 0.000 0.299 39 N C -1.283 174.373 175.510 0.243 0.000 1.179 39 N CA -0.472 52.709 53.050 0.217 0.000 0.793 39 N CB 2.273 40.875 38.487 0.192 0.000 1.366 39 N HN 0.192 nan 8.380 nan 0.000 0.493 40 L N 2.452 123.846 121.223 0.284 0.000 2.356 40 L HA 0.688 5.027 4.340 -0.001 0.000 0.277 40 L C -1.586 175.483 176.870 0.332 0.000 0.996 40 L CA -0.533 54.430 54.840 0.204 0.000 0.822 40 L CB 0.508 42.658 42.059 0.152 0.000 1.256 40 L HN 0.622 nan 8.230 nan 0.000 0.413 41 W N 4.674 126.047 121.300 0.121 0.000 3.033 41 W HA 0.858 5.518 4.660 -0.001 0.000 0.336 41 W C -2.135 174.389 176.519 0.008 0.000 1.173 41 W CA -1.096 56.289 57.345 0.066 0.000 1.185 41 W CB 1.097 30.557 29.460 -0.001 0.000 1.425 41 W HN 0.416 nan 8.180 nan 0.000 0.536 42 V N 2.028 122.109 119.914 0.278 0.000 2.971 42 V HA 0.386 4.506 4.120 -0.001 0.000 0.309 42 V C -2.263 173.924 176.094 0.154 0.000 1.130 42 V CA -2.180 60.068 62.300 -0.087 0.000 0.964 42 V CB 2.940 34.332 31.823 -0.720 0.000 1.029 42 V HN 0.296 nan 8.190 nan 0.000 0.427 43 P HA 0.196 nan 4.420 nan 0.000 0.271 43 P C -0.698 176.735 177.300 0.222 0.000 1.220 43 P CA 0.331 63.581 63.100 0.250 0.000 0.768 43 P CB 0.757 32.643 31.700 0.311 0.000 0.848 44 S N 2.139 117.948 115.700 0.181 0.000 2.654 44 S HA 0.183 4.652 4.470 -0.001 0.000 0.283 44 S C 1.376 176.079 174.600 0.171 0.000 1.180 44 S CA -0.722 57.604 58.200 0.209 0.000 1.021 44 S CB 0.565 63.851 63.200 0.143 0.000 1.018 44 S HN 0.137 nan 8.310 nan 0.000 0.532 45 V N 3.804 123.805 119.914 0.144 0.000 2.594 45 V HA -0.079 4.041 4.120 -0.001 0.000 0.253 45 V C 1.755 177.902 176.094 0.087 0.000 1.069 45 V CA 1.716 64.069 62.300 0.089 0.000 1.082 45 V CB -0.599 31.240 31.823 0.027 0.000 0.680 45 V HN 0.742 nan 8.190 nan 0.000 0.469 46 K N -0.646 119.824 120.400 0.116 0.000 2.525 46 K HA 0.054 4.373 4.320 -0.001 0.000 0.192 46 K C 0.771 177.436 176.600 0.108 0.000 1.029 46 K CA -0.002 56.359 56.287 0.123 0.000 1.029 46 K CB -0.802 31.819 32.500 0.203 0.000 0.814 46 K HN 0.525 nan 8.250 nan 0.000 0.503 47 c N 1.067 119.726 118.600 0.099 0.000 2.679 47 c HA 0.102 4.671 4.570 -0.001 0.000 0.417 47 c C 1.836 175.967 174.090 0.068 0.000 1.302 47 c CA 0.658 57.035 56.329 0.081 0.000 1.973 47 c CB -0.003 42.566 42.510 0.098 0.000 2.715 47 c HN 0.744 nan 8.230 nan 0.000 0.628 48 T N 0.622 115.209 114.554 0.055 0.000 2.986 48 T HA 0.167 4.517 4.350 -0.001 0.000 0.264 48 T C 0.485 175.209 174.700 0.040 0.000 0.964 48 T CA 0.039 62.165 62.100 0.044 0.000 0.895 48 T CB -0.355 68.536 68.868 0.038 0.000 1.163 48 T HN 0.654 nan 8.240 nan 0.000 0.517 49 T N 2.514 117.096 114.554 0.046 0.000 2.901 49 T HA 0.544 4.893 4.350 -0.001 0.000 0.301 49 T C 1.731 176.465 174.700 0.057 0.000 1.012 49 T CA 0.252 62.381 62.100 0.049 0.000 1.135 49 T CB 1.051 69.951 68.868 0.053 0.000 0.936 49 T HN 0.402 nan 8.240 nan 0.000 0.539 50 A N 3.504 126.349 122.820 0.042 0.000 1.948 50 A HA -0.061 4.258 4.320 -0.001 0.000 0.220 50 A C 2.476 180.076 177.584 0.027 0.000 1.177 50 A CA 2.056 54.109 52.037 0.027 0.000 0.636 50 A CB -1.258 17.751 19.000 0.016 0.000 0.815 50 A HN 0.947 nan 8.150 nan 0.000 0.449 51 G N -1.658 107.183 108.800 0.068 0.000 2.501 51 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.220 51 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.220 51 G C 1.243 176.154 174.900 0.019 0.000 1.114 51 G CA 1.198 46.341 45.100 0.071 0.000 0.757 51 G HN 0.546 nan 8.290 nan 0.000 0.559 52 c N -0.138 118.521 118.600 0.098 0.000 2.618 52 c HA 0.300 4.870 4.570 -0.001 0.000 0.264 52 c C 2.554 176.650 174.090 0.010 0.000 1.334 52 c CA -0.367 56.018 56.329 0.093 0.000 1.731 52 c CB -1.052 41.543 42.510 0.141 0.000 1.852 52 c HN 0.545 nan 8.230 nan 0.000 0.566 53 L N 0.882 122.094 121.223 -0.019 0.000 2.079 53 L HA -0.168 4.172 4.340 -0.001 0.000 0.210 53 L C 2.199 179.038 176.870 -0.051 0.000 1.081 53 L CA 1.674 56.498 54.840 -0.026 0.000 0.752 53 L CB -0.166 41.876 42.059 -0.028 0.000 0.896 53 L HN 0.281 nan 8.230 nan 0.000 0.433 54 T N -0.450 114.038 114.554 -0.111 0.000 3.107 54 T HA 0.084 4.434 4.350 -0.001 0.000 0.249 54 T C 0.394 174.996 174.700 -0.163 0.000 1.096 54 T CA -0.131 61.888 62.100 -0.135 0.000 1.012 54 T CB 0.086 68.845 68.868 -0.181 0.000 0.977 54 T HN 0.086 nan 8.240 nan 0.000 0.527 55 K N 1.416 121.730 120.400 -0.144 0.000 2.090 55 K HA 0.363 4.683 4.320 -0.001 0.000 0.249 55 K C -0.206 176.433 176.600 0.064 0.000 0.995 55 K CA -0.509 55.706 56.287 -0.120 0.000 0.914 55 K CB 0.705 33.153 32.500 -0.087 0.000 1.057 55 K HN 0.404 nan 8.250 nan 0.000 0.462 56 H N 0.543 119.603 119.070 -0.017 0.000 2.652 56 H HA 0.280 4.835 4.556 -0.001 0.000 0.349 56 H C -0.190 175.265 175.328 0.211 0.000 1.099 56 H CA -0.443 55.596 56.048 -0.015 0.000 1.417 56 H CB 0.743 30.385 29.762 -0.200 0.000 1.457 56 H HN 0.117 nan 8.280 nan 0.000 0.568 57 L N 2.829 124.241 121.223 0.315 0.000 2.333 57 L HA 0.246 4.585 4.340 -0.001 0.000 0.269 57 L C -0.860 176.316 176.870 0.510 0.000 1.010 57 L CA -1.107 53.973 54.840 0.400 0.000 0.818 57 L CB 1.401 43.586 42.059 0.210 0.000 1.306 57 L HN 0.547 nan 8.230 nan 0.000 0.430 58 Y N 1.328 121.878 120.300 0.416 0.000 2.313 58 Y HA 0.350 4.900 4.550 -0.001 0.000 0.332 58 Y C -0.702 175.313 175.900 0.192 0.000 1.071 58 Y CA -0.565 57.774 58.100 0.398 0.000 1.169 58 Y CB 1.173 39.770 38.460 0.229 0.000 1.192 58 Y HN 0.451 nan 8.280 nan 0.000 0.487 59 D N 3.688 123.797 120.400 -0.486 0.000 2.454 59 D HA 0.152 4.792 4.640 -0.001 0.000 0.247 59 D C 0.617 176.432 176.300 -0.808 0.000 1.129 59 D CA 0.043 53.731 54.000 -0.520 0.000 0.877 59 D CB 1.188 41.861 40.800 -0.213 0.000 1.082 59 D HN 0.679 nan 8.370 nan 0.000 0.537 60 S N 1.884 116.961 115.700 -1.038 0.000 2.370 60 S HA -0.249 4.221 4.470 -0.001 0.000 0.226 60 S C 2.023 176.350 174.600 -0.454 0.000 1.033 60 S CA 1.474 59.153 58.200 -0.869 0.000 1.011 60 S CB -0.590 61.812 63.200 -1.331 0.000 0.852 60 S HN 0.448 nan 8.310 nan 0.000 0.457 61 S N 2.311 117.811 115.700 -0.334 0.000 2.407 61 S HA -0.134 4.335 4.470 -0.001 0.000 0.235 61 S C 1.455 176.010 174.600 -0.075 0.000 1.036 61 S CA 1.231 59.347 58.200 -0.140 0.000 1.013 61 S CB -0.654 62.486 63.200 -0.100 0.000 0.820 61 S HN 0.655 nan 8.310 nan 0.000 0.476 62 K N 1.050 121.388 120.400 -0.104 0.000 2.469 62 K HA 0.285 4.605 4.320 -0.001 0.000 0.201 62 K C -0.066 176.537 176.600 0.005 0.000 1.028 62 K CA -0.060 56.200 56.287 -0.044 0.000 1.170 62 K CB 0.299 32.764 32.500 -0.057 0.000 0.874 62 K HN 0.267 nan 8.250 nan 0.000 0.507 63 S N 0.136 115.860 115.700 0.039 0.000 2.659 63 S HA 0.284 4.754 4.470 -0.001 0.000 0.312 63 S C 0.558 175.266 174.600 0.180 0.000 1.114 63 S CA -0.808 57.473 58.200 0.135 0.000 1.063 63 S CB 0.878 64.216 63.200 0.230 0.000 0.996 63 S HN 0.192 nan 8.310 nan 0.000 0.478 64 R N 1.589 122.175 120.500 0.144 0.000 2.115 64 R HA -0.035 4.305 4.340 -0.001 0.000 0.230 64 R C 1.679 178.075 176.300 0.160 0.000 1.111 64 R CA 1.766 57.947 56.100 0.135 0.000 0.976 64 R CB -0.443 29.913 30.300 0.094 0.000 0.870 64 R HN 0.755 nan 8.270 nan 0.000 0.445 65 T N -2.265 112.400 114.554 0.184 0.000 3.169 65 T HA -0.025 4.324 4.350 -0.001 0.000 0.250 65 T C 0.225 175.069 174.700 0.240 0.000 1.111 65 T CA -0.282 61.925 62.100 0.180 0.000 1.010 65 T CB -0.344 68.622 68.868 0.164 0.000 0.984 65 T HN 0.127 nan 8.240 nan 0.000 0.537 66 Y N 2.758 123.165 120.300 0.178 0.000 2.425 66 Y HA 0.351 4.900 4.550 -0.001 0.000 0.331 66 Y C -0.149 175.843 175.900 0.154 0.000 1.157 66 Y CA -1.048 57.185 58.100 0.222 0.000 1.372 66 Y CB 0.423 39.026 38.460 0.237 0.000 1.253 66 Y HN 0.217 nan 8.280 nan 0.000 0.536 67 E N 6.401 126.225 120.200 -0.626 0.000 2.255 67 E HA 0.189 4.539 4.350 -0.001 0.000 0.256 67 E C -1.098 175.007 176.600 -0.825 0.000 0.887 67 E CA -1.070 54.971 56.400 -0.598 0.000 0.782 67 E CB 1.346 30.907 29.700 -0.230 0.000 1.214 67 E HN 0.646 nan 8.360 nan 0.000 0.417 68 K N 2.396 122.314 120.400 -0.803 0.000 2.219 68 K HA 0.140 4.460 4.320 -0.001 0.000 0.258 68 K C -0.268 176.257 176.600 -0.125 0.000 1.008 68 K CA -0.071 56.013 56.287 -0.337 0.000 0.928 68 K CB 1.262 33.730 32.500 -0.052 0.000 0.983 68 K HN 0.423 nan 8.250 nan 0.000 0.484 69 D N 0.145 120.548 120.400 0.005 0.000 2.900 69 D HA 0.087 4.726 4.640 -0.001 0.000 0.175 69 D C 1.005 177.327 176.300 0.037 0.000 1.476 69 D CA 1.032 55.045 54.000 0.020 0.000 1.488 69 D CB 0.162 41.004 40.800 0.070 0.000 1.426 69 D HN 0.806 nan 8.370 nan 0.000 0.295 70 G N 0.663 109.518 108.800 0.091 0.000 2.253 70 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.251 70 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.251 70 G C 0.538 175.479 174.900 0.069 0.000 0.998 70 G CA 0.977 46.046 45.100 -0.052 0.000 0.621 70 G HN 0.736 nan 8.290 nan 0.000 0.524 71 T N 0.974 115.623 114.554 0.157 0.000 2.758 71 T HA 0.434 4.784 4.350 -0.001 0.000 0.281 71 T C 0.599 175.432 174.700 0.220 0.000 0.963 71 T CA 0.470 62.674 62.100 0.174 0.000 1.201 71 T CB 0.679 69.667 68.868 0.200 0.000 0.906 71 T HN 0.600 nan 8.240 nan 0.000 0.528 72 K N 2.318 122.799 120.400 0.136 0.000 2.518 72 K HA 0.338 4.658 4.320 -0.001 0.000 0.276 72 K C -0.171 176.450 176.600 0.035 0.000 0.974 72 K CA -0.340 56.008 56.287 0.101 0.000 0.986 72 K CB 0.335 32.869 32.500 0.057 0.000 0.901 72 K HN 0.552 nan 8.250 nan 0.000 0.497 73 V N 0.690 120.555 119.914 -0.081 0.000 2.971 73 V HA 0.321 4.440 4.120 -0.001 0.000 0.309 73 V C -0.890 175.084 176.094 -0.201 0.000 1.130 73 V CA -1.004 61.183 62.300 -0.190 0.000 0.964 73 V CB 1.920 33.429 31.823 -0.524 0.000 1.029 73 V HN 0.843 nan 8.190 nan 0.000 0.427 74 E N 2.486 122.579 120.200 -0.177 0.000 2.220 74 E HA 0.583 4.933 4.350 -0.001 0.000 0.256 74 E C -1.239 175.228 176.600 -0.222 0.000 0.881 74 E CA -0.816 55.470 56.400 -0.189 0.000 0.766 74 E CB 1.674 31.298 29.700 -0.127 0.000 1.187 74 E HN 0.701 nan 8.360 nan 0.000 0.419 75 M N 4.493 123.913 119.600 -0.300 0.000 2.108 75 M HA 0.344 4.824 4.480 -0.001 0.000 0.354 75 M C -1.396 174.671 176.300 -0.389 0.000 1.229 75 M CA -0.284 54.802 55.300 -0.357 0.000 1.081 75 M CB 0.715 33.089 32.600 -0.377 0.000 1.606 75 M HN 0.314 nan 8.290 nan 0.000 0.467 76 N N 4.882 123.329 118.700 -0.421 0.000 2.372 76 N HA 0.411 5.150 4.740 -0.001 0.000 0.291 76 N C -1.671 173.582 175.510 -0.428 0.000 1.024 76 N CA -0.195 52.671 53.050 -0.307 0.000 0.873 76 N CB 1.385 39.778 38.487 -0.156 0.000 1.206 76 N HN 0.576 nan 8.380 nan 0.000 0.486 77 Y N -0.584 119.680 120.300 -0.059 0.000 2.633 77 Y HA 0.247 4.796 4.550 -0.001 0.000 0.339 77 Y C 1.506 177.439 175.900 0.055 0.000 1.045 77 Y CA -0.960 57.144 58.100 0.007 0.000 1.098 77 Y CB 0.959 39.397 38.460 -0.037 0.000 1.296 77 Y HN 0.105 nan 8.280 nan 0.000 0.494 78 V N -0.196 119.889 119.914 0.286 0.000 2.407 78 V HA -0.225 3.895 4.120 -0.001 0.000 0.248 78 V C 1.393 177.606 176.094 0.199 0.000 1.055 78 V CA 2.507 64.933 62.300 0.211 0.000 1.049 78 V CB -0.481 31.474 31.823 0.220 0.000 0.662 78 V HN 0.817 nan 8.190 nan 0.000 0.455 79 S N -1.060 114.791 115.700 0.252 0.000 2.558 79 S HA 0.451 4.921 4.470 -0.001 0.000 0.217 79 S C 0.628 175.436 174.600 0.347 0.000 0.975 79 S CA 0.695 59.060 58.200 0.275 0.000 0.912 79 S CB 0.483 63.873 63.200 0.316 0.000 0.776 79 S HN 0.791 nan 8.310 nan 0.000 0.526 80 G N -0.258 108.710 108.800 0.280 0.000 2.320 80 G HA2 0.435 4.394 3.960 -0.001 0.000 0.296 80 G HA3 0.435 4.394 3.960 -0.001 0.000 0.296 80 G C -1.632 173.293 174.900 0.042 0.000 1.306 80 G CA -0.657 44.588 45.100 0.241 0.000 0.836 80 G HN 0.003 nan 8.290 nan 0.000 0.517 81 T N -0.569 113.968 114.554 -0.028 0.000 2.893 81 T HA 0.693 5.043 4.350 -0.001 0.000 0.293 81 T C -1.243 173.313 174.700 -0.240 0.000 1.027 81 T CA -0.502 61.523 62.100 -0.126 0.000 0.988 81 T CB 2.061 70.883 68.868 -0.077 0.000 1.043 81 T HN 0.907 nan 8.240 nan 0.000 0.461 82 V N 2.119 121.810 119.914 -0.372 0.000 2.709 82 V HA 0.712 4.832 4.120 -0.001 0.000 0.308 82 V C -0.689 175.137 176.094 -0.447 0.000 1.062 82 V CA -0.354 61.627 62.300 -0.531 0.000 0.901 82 V CB 2.421 33.617 31.823 -1.045 0.000 1.003 82 V HN 0.994 nan 8.190 nan 0.000 0.425 83 S N 2.804 118.290 115.700 -0.357 0.000 2.607 83 S HA 1.009 5.478 4.470 -0.001 0.000 0.303 83 S C 0.215 174.658 174.600 -0.261 0.000 1.086 83 S CA 0.186 58.228 58.200 -0.263 0.000 0.995 83 S CB 1.843 64.951 63.200 -0.154 0.000 1.084 83 S HN 1.368 nan 8.310 nan 0.000 0.507 84 G N 0.707 109.378 108.800 -0.214 0.000 2.498 84 G HA2 0.499 4.458 3.960 -0.001 0.000 0.181 84 G HA3 0.499 4.458 3.960 -0.001 0.000 0.181 84 G C -1.990 172.848 174.900 -0.103 0.000 1.169 84 G CA -0.363 44.604 45.100 -0.220 0.000 0.992 84 G HN 0.910 nan 8.290 nan 0.000 0.490 85 F N -1.861 118.001 119.950 -0.146 0.000 2.686 85 F HA 0.849 5.376 4.527 -0.001 0.000 0.311 85 F C -1.424 174.265 175.800 -0.184 0.000 1.128 85 F CA -2.048 55.869 58.000 -0.138 0.000 0.946 85 F CB 0.776 39.763 39.000 -0.021 0.000 1.336 85 F HN 0.405 nan 8.300 nan 0.000 0.457 86 F N 1.332 121.399 119.950 0.197 0.000 2.389 86 F HA 0.684 5.210 4.527 -0.001 0.000 0.337 86 F C 0.529 176.362 175.800 0.054 0.000 1.112 86 F CA 0.307 58.313 58.000 0.010 0.000 1.192 86 F CB 1.518 40.498 39.000 -0.034 0.000 1.185 86 F HN 0.644 nan 8.300 nan 0.000 0.552 87 S N 1.326 117.009 115.700 -0.028 0.000 2.656 87 S HA 0.577 5.046 4.470 -0.001 0.000 0.273 87 S C -1.440 172.873 174.600 -0.479 0.000 1.168 87 S CA -1.135 56.969 58.200 -0.161 0.000 0.817 87 S CB 2.551 65.718 63.200 -0.055 0.000 1.146 87 S HN 0.523 nan 8.310 nan 0.000 0.475 88 K N 0.832 121.095 120.400 -0.229 0.000 2.501 88 K HA 0.652 4.972 4.320 -0.001 0.000 0.252 88 K C -2.112 174.639 176.600 0.253 0.000 0.934 88 K CA -0.387 55.872 56.287 -0.046 0.000 0.797 88 K CB 1.741 34.202 32.500 -0.066 0.000 1.270 88 K HN 0.660 nan 8.250 nan 0.000 0.431 89 D N 2.113 122.791 120.400 0.464 0.000 2.851 89 D HA 0.205 4.845 4.640 -0.001 0.000 0.339 89 D C -1.739 174.756 176.300 0.324 0.000 1.347 89 D CA -0.556 53.716 54.000 0.453 0.000 0.888 89 D CB 1.146 42.341 40.800 0.660 0.000 1.431 89 D HN 0.391 nan 8.370 nan 0.000 0.509 90 L N 1.555 122.927 121.223 0.248 0.000 2.315 90 L HA 0.414 4.754 4.340 -0.001 0.000 0.283 90 L C -0.746 176.192 176.870 0.114 0.000 1.089 90 L CA -0.136 54.803 54.840 0.166 0.000 0.833 90 L CB 0.760 42.902 42.059 0.138 0.000 1.170 90 L HN 0.158 nan 8.230 nan 0.000 0.442 91 V N 4.350 124.310 119.914 0.076 0.000 2.370 91 V HA 0.408 4.528 4.120 -0.001 0.000 0.279 91 V C 0.117 176.187 176.094 -0.039 0.000 1.029 91 V CA -0.475 61.811 62.300 -0.024 0.000 0.870 91 V CB 1.546 33.308 31.823 -0.102 0.000 0.984 91 V HN 0.806 nan 8.190 nan 0.000 0.451 92 T N 4.890 119.429 114.554 -0.026 0.000 2.770 92 T HA 0.458 4.807 4.350 -0.001 0.000 0.297 92 T C -0.304 174.369 174.700 -0.044 0.000 0.997 92 T CA -0.303 61.787 62.100 -0.016 0.000 0.949 92 T CB 1.177 70.061 68.868 0.026 0.000 0.941 92 T HN 0.306 nan 8.240 nan 0.000 0.457 93 V N 3.937 123.805 119.914 -0.077 0.000 2.347 93 V HA 0.620 4.740 4.120 -0.001 0.000 0.280 93 V C 1.298 177.371 176.094 -0.035 0.000 1.021 93 V CA 0.616 62.861 62.300 -0.091 0.000 0.847 93 V CB 0.524 32.246 31.823 -0.168 0.000 0.990 93 V HN 1.162 nan 8.190 nan 0.000 0.444 94 G N 5.903 114.704 108.800 0.003 0.000 5.431 94 G HA2 -0.395 3.565 3.960 -0.001 0.000 0.322 94 G HA3 -0.395 3.565 3.960 -0.001 0.000 0.322 94 G C 0.498 175.422 174.900 0.039 0.000 1.370 94 G CA 1.351 46.473 45.100 0.037 0.000 0.963 94 G HN 1.546 nan 8.290 nan 0.000 0.797 95 N N -0.984 117.732 118.700 0.026 0.000 2.036 95 N HA 0.389 5.129 4.740 -0.001 0.000 0.224 95 N C -0.143 175.378 175.510 0.018 0.000 1.381 95 N CA 0.048 53.114 53.050 0.028 0.000 0.746 95 N CB -0.041 38.467 38.487 0.035 0.000 1.213 95 N HN 0.693 nan 8.380 nan 0.000 0.524 96 L N 0.381 121.607 121.223 0.005 0.000 2.342 96 L HA 0.775 5.114 4.340 -0.001 0.000 0.271 96 L C -0.427 176.437 176.870 -0.009 0.000 1.008 96 L CA -0.912 53.927 54.840 -0.001 0.000 0.818 96 L CB 2.013 44.066 42.059 -0.010 0.000 1.296 96 L HN 0.041 nan 8.230 nan 0.000 0.427 97 S N 2.452 118.153 115.700 0.002 0.000 2.632 97 S HA 0.906 5.375 4.470 -0.001 0.000 0.289 97 S C -0.985 173.624 174.600 0.017 0.000 1.115 97 S CA -0.724 57.480 58.200 0.007 0.000 0.889 97 S CB 2.583 65.801 63.200 0.029 0.000 1.116 97 S HN 0.582 nan 8.310 nan 0.000 0.486 98 L N -1.603 119.640 121.223 0.034 0.000 2.643 98 L HA 0.631 4.970 4.340 -0.001 0.000 0.256 98 L C -3.479 173.466 176.870 0.125 0.000 0.931 98 L CA -2.233 52.647 54.840 0.066 0.000 0.895 98 L CB 1.693 43.786 42.059 0.057 0.000 1.430 98 L HN 0.286 nan 8.230 nan 0.000 0.419 99 P HA 0.224 nan 4.420 nan 0.000 0.266 99 P C -1.785 175.645 177.300 0.216 0.000 1.215 99 P CA 0.637 63.825 63.100 0.148 0.000 0.763 99 P CB -0.010 31.742 31.700 0.087 0.000 0.806 100 Y N 2.528 122.886 120.300 0.097 0.000 2.477 100 Y HA 0.385 4.935 4.550 -0.001 0.000 0.347 100 Y C 0.175 176.183 175.900 0.179 0.000 0.981 100 Y CA -1.193 56.968 58.100 0.103 0.000 1.033 100 Y CB 2.064 40.572 38.460 0.081 0.000 1.245 100 Y HN 0.099 nan 8.280 nan 0.000 0.455 101 K N 6.091 126.307 120.400 -0.307 0.000 2.276 101 K HA 0.417 4.736 4.320 -0.001 0.000 0.285 101 K C -1.500 175.139 176.600 0.066 0.000 1.062 101 K CA -0.184 55.998 56.287 -0.176 0.000 0.918 101 K CB 0.236 32.539 32.500 -0.328 0.000 1.055 101 K HN 0.535 nan 8.250 nan 0.000 0.477 102 F N 2.404 122.461 119.950 0.179 0.000 2.675 102 F HA 0.592 5.118 4.527 -0.001 0.000 0.324 102 F C -1.029 174.861 175.800 0.151 0.000 1.106 102 F CA -1.435 56.683 58.000 0.197 0.000 0.970 102 F CB 0.693 39.759 39.000 0.111 0.000 1.385 102 F HN 0.154 nan 8.300 nan 0.000 0.489 103 I N 1.206 121.914 120.570 0.229 0.000 2.359 103 I HA 0.300 4.469 4.170 -0.001 0.000 0.294 103 I C -0.584 175.575 176.117 0.069 0.000 0.987 103 I CA -0.549 60.687 61.300 -0.107 0.000 1.225 103 I CB 1.680 39.547 38.000 -0.221 0.000 1.366 103 I HN 0.639 nan 8.210 nan 0.000 0.466 104 E N 5.221 125.251 120.200 -0.283 0.000 2.055 104 E HA 0.319 4.668 4.350 -0.001 0.000 0.274 104 E C -1.029 175.301 176.600 -0.451 0.000 0.949 104 E CA -0.506 55.714 56.400 -0.299 0.000 0.775 104 E CB 1.528 30.841 29.700 -0.645 0.000 1.097 104 E HN 0.315 nan 8.360 nan 0.000 0.404 105 V N 5.916 125.723 119.914 -0.178 0.000 2.583 105 V HA 0.112 4.231 4.120 -0.001 0.000 0.287 105 V C 1.133 177.149 176.094 -0.130 0.000 1.051 105 V CA 0.249 62.409 62.300 -0.232 0.000 1.010 105 V CB 1.078 32.711 31.823 -0.316 0.000 0.988 105 V HN 0.669 nan 8.190 nan 0.000 0.478 106 I N -0.744 119.754 120.570 -0.119 0.000 4.526 106 I HA 0.500 4.669 4.170 -0.001 0.000 0.330 106 I C 0.109 176.214 176.117 -0.019 0.000 1.323 106 I CA 0.163 61.454 61.300 -0.016 0.000 1.218 106 I CB 1.031 39.068 38.000 0.060 0.000 1.233 106 I HN 0.458 nan 8.210 nan 0.000 0.430 107 D N 2.509 122.862 120.400 -0.079 0.000 2.549 107 D HA 0.277 4.917 4.640 -0.001 0.000 0.251 107 D C 0.270 176.493 176.300 -0.129 0.000 1.153 107 D CA 0.060 54.018 54.000 -0.069 0.000 0.861 107 D CB 2.107 42.871 40.800 -0.060 0.000 1.207 107 D HN 0.233 nan 8.370 nan 0.000 0.543 108 T N 0.413 114.923 114.554 -0.073 0.000 3.182 108 T HA 0.126 4.475 4.350 -0.001 0.000 0.277 108 T C 0.971 175.686 174.700 0.025 0.000 1.013 108 T CA -0.368 61.676 62.100 -0.093 0.000 0.900 108 T CB -0.017 68.801 68.868 -0.084 0.000 1.098 108 T HN 0.096 nan 8.240 nan 0.000 0.543 109 N N 2.174 120.884 118.700 0.018 0.000 2.289 109 N HA -0.002 4.738 4.740 -0.001 0.000 0.184 109 N C 1.902 177.445 175.510 0.055 0.000 1.016 109 N CA 1.363 54.437 53.050 0.040 0.000 0.872 109 N CB -0.491 38.008 38.487 0.021 0.000 0.973 109 N HN 0.680 nan 8.380 nan 0.000 0.433 110 G N -1.650 107.176 108.800 0.043 0.000 2.920 110 G HA2 -0.077 3.882 3.960 -0.001 0.000 0.208 110 G HA3 -0.077 3.882 3.960 -0.001 0.000 0.208 110 G C 0.289 175.297 174.900 0.180 0.000 1.159 110 G CA -0.180 44.960 45.100 0.067 0.000 0.784 110 G HN 0.178 nan 8.290 nan 0.000 0.535 111 F N 1.515 121.448 119.950 -0.028 0.000 2.855 111 F HA 0.446 4.973 4.527 -0.001 0.000 0.317 111 F C -0.177 175.668 175.800 0.075 0.000 1.169 111 F CA -1.520 56.484 58.000 0.007 0.000 1.299 111 F CB 0.276 39.224 39.000 -0.086 0.000 0.962 111 F HN -0.089 nan 8.300 nan 0.000 0.506 112 E N 1.105 121.379 120.200 0.122 0.000 2.212 112 E HA 0.365 4.715 4.350 -0.001 0.000 0.270 112 E C -1.553 175.061 176.600 0.024 0.000 0.956 112 E CA -1.664 54.755 56.400 0.031 0.000 0.825 112 E CB 0.882 30.608 29.700 0.044 0.000 1.167 112 E HN 0.049 nan 8.360 nan 0.000 0.400 113 P HA 0.052 nan 4.420 nan 0.000 0.249 113 P C 0.743 177.995 177.300 -0.079 0.000 1.229 113 P CA 0.355 63.436 63.100 -0.031 0.000 0.788 113 P CB 0.407 32.096 31.700 -0.019 0.000 1.072 114 T N 0.001 114.473 114.554 -0.137 0.000 2.607 114 T HA -0.242 4.108 4.350 -0.001 0.000 0.267 114 T C 1.572 176.103 174.700 -0.282 0.000 1.049 114 T CA 1.510 63.477 62.100 -0.222 0.000 1.162 114 T CB -1.022 67.605 68.868 -0.401 0.000 0.863 114 T HN 0.050 nan 8.240 nan 0.000 0.424 115 Y N 1.905 121.823 120.300 -0.637 0.000 2.128 115 Y HA -0.191 4.358 4.550 -0.001 0.000 0.284 115 Y C 2.755 178.425 175.900 -0.383 0.000 1.154 115 Y CA 1.458 59.214 58.100 -0.573 0.000 1.149 115 Y CB -0.970 37.271 38.460 -0.365 0.000 0.976 115 Y HN 0.171 nan 8.280 nan 0.000 0.505 116 T N -0.029 114.384 114.554 -0.235 0.000 2.951 116 T HA -0.042 4.308 4.350 -0.001 0.000 0.268 116 T C 1.898 176.478 174.700 -0.200 0.000 1.073 116 T CA 1.042 62.990 62.100 -0.254 0.000 1.134 116 T CB -0.497 68.298 68.868 -0.123 0.000 0.884 116 T HN 0.412 nan 8.240 nan 0.000 0.479 117 A N 0.956 123.695 122.820 -0.134 0.000 2.208 117 A HA 0.332 4.652 4.320 -0.001 0.000 0.209 117 A C 1.193 178.795 177.584 0.030 0.000 1.161 117 A CA 0.041 52.055 52.037 -0.038 0.000 0.782 117 A CB 0.059 19.060 19.000 0.002 0.000 0.816 117 A HN 0.375 nan 8.150 nan 0.000 0.477 118 S N -1.272 114.349 115.700 -0.131 0.000 2.648 118 S HA 0.438 4.908 4.470 -0.001 0.000 0.305 118 S C 0.805 175.187 174.600 -0.363 0.000 1.094 118 S CA 0.098 58.192 58.200 -0.177 0.000 0.983 118 S CB 1.614 64.733 63.200 -0.135 0.000 1.101 118 S HN 0.456 nan 8.310 nan 0.000 0.514 119 T N -1.030 113.328 114.554 -0.326 0.000 3.186 119 T HA 0.328 4.677 4.350 -0.001 0.000 0.257 119 T C 0.084 174.465 174.700 -0.532 0.000 1.029 119 T CA -0.467 61.461 62.100 -0.287 0.000 0.916 119 T CB -0.937 67.957 68.868 0.045 0.000 1.041 119 T HN 0.473 nan 8.240 nan 0.000 0.562 120 F N 0.096 119.525 119.950 -0.869 0.000 2.378 120 F HA 0.697 5.224 4.527 -0.001 0.000 0.325 120 F C 0.508 175.975 175.800 -0.555 0.000 1.097 120 F CA -1.436 55.952 58.000 -1.019 0.000 1.079 120 F CB 0.867 39.058 39.000 -1.349 0.000 1.240 120 F HN -0.236 nan 8.300 nan 0.000 0.519 121 D N 0.851 120.988 120.400 -0.438 0.000 2.269 121 D HA 0.230 4.870 4.640 -0.001 0.000 0.220 121 D C 0.807 176.965 176.300 -0.236 0.000 0.962 121 D CA 1.076 54.893 54.000 -0.305 0.000 0.884 121 D CB 0.381 41.063 40.800 -0.198 0.000 1.023 121 D HN 0.752 nan 8.370 nan 0.000 0.484 122 G N -0.229 108.245 108.800 -0.543 0.000 2.921 122 G HA2 0.641 4.601 3.960 -0.001 0.000 0.291 122 G HA3 0.641 4.601 3.960 -0.001 0.000 0.291 122 G C -1.372 173.094 174.900 -0.723 0.000 1.370 122 G CA -0.600 43.860 45.100 -1.067 0.000 0.847 122 G HN -0.015 nan 8.290 nan 0.000 0.532 123 I N 0.217 120.121 120.570 -1.110 0.000 2.509 123 I HA 0.449 4.619 4.170 -0.001 0.000 0.293 123 I C -0.947 175.035 176.117 -0.224 0.000 1.020 123 I CA -0.669 60.333 61.300 -0.496 0.000 1.088 123 I CB 2.364 40.123 38.000 -0.402 0.000 1.267 123 I HN 0.231 nan 8.210 nan 0.000 0.430 124 L N 5.650 126.789 121.223 -0.141 0.000 2.366 124 L HA 0.590 4.930 4.340 -0.001 0.000 0.266 124 L C 0.401 177.190 176.870 -0.136 0.000 1.010 124 L CA -0.344 54.349 54.840 -0.245 0.000 0.879 124 L CB 0.861 42.601 42.059 -0.532 0.000 1.228 124 L HN 0.744 nan 8.230 nan 0.000 0.439 125 G N 4.018 112.803 108.800 -0.025 0.000 2.491 125 G HA2 0.305 4.264 3.960 -0.001 0.000 0.238 125 G HA3 0.305 4.264 3.960 -0.001 0.000 0.238 125 G C 0.056 174.948 174.900 -0.013 0.000 1.277 125 G CA -0.309 44.815 45.100 0.040 0.000 0.851 125 G HN 0.704 nan 8.290 nan 0.000 0.573 126 L N 2.541 123.782 121.223 0.031 0.000 3.366 126 L HA 0.291 4.630 4.340 -0.001 0.000 0.304 126 L C 1.393 178.510 176.870 0.411 0.000 1.292 126 L CA -0.339 54.508 54.840 0.011 0.000 1.012 126 L CB 0.367 42.171 42.059 -0.426 0.000 1.414 126 L HN 0.714 nan 8.230 nan 0.000 0.603 127 G N -0.802 108.220 108.800 0.370 0.000 2.714 127 G HA2 0.262 4.221 3.960 -0.001 0.000 0.197 127 G HA3 0.262 4.221 3.960 -0.001 0.000 0.197 127 G C -1.423 173.636 174.900 0.265 0.000 1.449 127 G CA -0.299 45.054 45.100 0.422 0.000 1.065 127 G HN 0.024 nan 8.290 nan 0.000 0.575 128 W N -0.454 120.877 121.300 0.053 0.000 2.516 128 W HA 0.516 5.176 4.660 -0.001 0.000 0.343 128 W C 1.398 177.923 176.519 0.009 0.000 1.094 128 W CA -0.805 56.570 57.345 0.049 0.000 1.250 128 W CB 1.532 30.921 29.460 -0.119 0.000 1.308 128 W HN 0.303 nan 8.180 nan 0.000 0.588 129 K N 0.912 121.456 120.400 0.241 0.000 2.077 129 K HA -0.254 4.066 4.320 -0.001 0.000 0.213 129 K C 0.978 177.632 176.600 0.091 0.000 1.051 129 K CA 2.244 58.606 56.287 0.124 0.000 0.929 129 K CB -0.389 32.177 32.500 0.111 0.000 0.715 129 K HN 0.600 nan 8.250 nan 0.000 0.451 130 D N 0.387 120.849 120.400 0.104 0.000 2.264 130 D HA -0.165 4.474 4.640 -0.001 0.000 0.208 130 D C 1.798 178.089 176.300 -0.016 0.000 0.966 130 D CA 0.551 54.570 54.000 0.031 0.000 0.864 130 D CB 0.064 40.872 40.800 0.012 0.000 0.933 130 D HN 0.143 nan 8.370 nan 0.000 0.499 131 L N 1.076 122.282 121.223 -0.028 0.000 2.418 131 L HA 0.009 4.348 4.340 -0.001 0.000 0.218 131 L C 1.083 177.915 176.870 -0.062 0.000 1.125 131 L CA 0.352 55.118 54.840 -0.124 0.000 0.835 131 L CB -0.214 41.701 42.059 -0.239 0.000 0.953 131 L HN -0.153 nan 8.230 nan 0.000 0.454 132 S N -0.581 115.119 115.700 -0.001 0.000 2.624 132 S HA 0.392 4.861 4.470 -0.001 0.000 0.263 132 S C 0.051 174.665 174.600 0.024 0.000 1.287 132 S CA -0.547 57.669 58.200 0.026 0.000 0.990 132 S CB 0.640 63.873 63.200 0.055 0.000 0.950 132 S HN 0.148 nan 8.310 nan 0.000 0.561 133 I N 1.140 121.750 120.570 0.066 0.000 2.382 133 I HA 0.561 4.731 4.170 -0.001 0.000 0.286 133 I C 0.869 177.103 176.117 0.195 0.000 1.002 133 I CA -0.153 61.203 61.300 0.093 0.000 1.135 133 I CB 1.269 39.309 38.000 0.067 0.000 1.288 133 I HN 1.099 nan 8.210 nan 0.000 0.448 134 G N 3.455 112.299 108.800 0.072 0.000 2.131 134 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.201 134 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.201 134 G C 0.297 175.095 174.900 -0.169 0.000 1.000 134 G CA -0.176 44.867 45.100 -0.095 0.000 0.680 134 G HN 0.657 nan 8.290 nan 0.000 0.514 135 S N -1.953 113.699 115.700 -0.080 0.000 3.310 135 S HA -0.144 4.326 4.470 -0.001 0.000 0.381 135 S C 0.459 174.991 174.600 -0.113 0.000 0.908 135 S CA 0.848 59.000 58.200 -0.080 0.000 1.333 135 S CB -0.877 62.272 63.200 -0.085 0.000 0.931 135 S HN 1.598 nan 8.310 nan 0.000 0.570 136 V N 2.721 122.585 119.914 -0.083 0.000 2.417 136 V HA 0.306 4.425 4.120 -0.001 0.000 0.291 136 V C 0.425 176.485 176.094 -0.056 0.000 1.024 136 V CA -1.023 61.201 62.300 -0.126 0.000 0.861 136 V CB 1.698 33.442 31.823 -0.132 0.000 0.985 136 V HN 0.509 nan 8.190 nan 0.000 0.436 137 D N 5.854 126.209 120.400 -0.075 0.000 2.348 137 D HA 0.240 4.880 4.640 -0.001 0.000 0.253 137 D C -2.335 173.988 176.300 0.038 0.000 1.161 137 D CA -0.981 52.998 54.000 -0.035 0.000 0.876 137 D CB 1.413 42.184 40.800 -0.049 0.000 1.160 137 D HN 0.295 nan 8.370 nan 0.000 0.459 138 P HA -0.062 nan 4.420 nan 0.000 0.268 138 P C 1.169 178.453 177.300 -0.028 0.000 1.189 138 P CA 0.111 63.181 63.100 -0.051 0.000 0.771 138 P CB 0.752 32.237 31.700 -0.359 0.000 0.822 139 I N 1.615 122.125 120.570 -0.100 0.000 2.179 139 I HA -0.226 3.944 4.170 -0.001 0.000 0.242 139 I C 2.080 178.090 176.117 -0.178 0.000 1.088 139 I CA 1.422 62.562 61.300 -0.265 0.000 1.357 139 I CB -0.400 37.283 38.000 -0.529 0.000 1.051 139 I HN 0.172 nan 8.210 nan 0.000 0.409 140 V N 0.361 120.177 119.914 -0.163 0.000 2.515 140 V HA -0.204 3.915 4.120 -0.001 0.000 0.250 140 V C 2.386 178.383 176.094 -0.162 0.000 1.058 140 V CA 1.285 63.536 62.300 -0.082 0.000 1.064 140 V CB -0.298 31.626 31.823 0.169 0.000 0.675 140 V HN 0.230 nan 8.190 nan 0.000 0.461 141 V N -0.515 119.180 119.914 -0.363 0.000 2.244 141 V HA -0.187 3.933 4.120 -0.001 0.000 0.244 141 V C 2.616 178.625 176.094 -0.142 0.000 1.042 141 V CA 1.804 63.907 62.300 -0.330 0.000 1.006 141 V CB -0.606 30.934 31.823 -0.471 0.000 0.641 141 V HN 0.486 nan 8.190 nan 0.000 0.446 142 E N 0.146 120.291 120.200 -0.093 0.000 2.070 142 E HA -0.227 4.123 4.350 -0.001 0.000 0.197 142 E C 2.224 178.814 176.600 -0.016 0.000 1.004 142 E CA 1.431 57.821 56.400 -0.018 0.000 0.805 142 E CB -0.446 29.296 29.700 0.070 0.000 0.744 142 E HN 0.512 nan 8.360 nan 0.000 0.451 143 L N 0.771 121.975 121.223 -0.032 0.000 2.042 143 L HA -0.199 4.140 4.340 -0.001 0.000 0.210 143 L C 2.724 179.587 176.870 -0.010 0.000 1.076 143 L CA 1.232 56.060 54.840 -0.021 0.000 0.749 143 L CB -0.441 41.598 42.059 -0.033 0.000 0.893 143 L HN 0.066 nan 8.230 nan 0.000 0.432 144 K N 0.388 120.778 120.400 -0.017 0.000 2.057 144 K HA -0.141 4.178 4.320 -0.001 0.000 0.206 144 K C 1.702 178.303 176.600 0.001 0.000 1.050 144 K CA 1.232 57.518 56.287 -0.001 0.000 0.935 144 K CB -0.167 32.334 32.500 0.002 0.000 0.715 144 K HN 0.283 nan 8.250 nan 0.000 0.439 145 N N 1.560 120.255 118.700 -0.010 0.000 2.513 145 N HA -0.130 4.609 4.740 -0.001 0.000 0.187 145 N C 0.462 175.974 175.510 0.004 0.000 1.056 145 N CA 0.853 53.902 53.050 -0.002 0.000 0.907 145 N CB 0.049 38.531 38.487 -0.009 0.000 0.954 145 N HN 0.397 nan 8.380 nan 0.000 0.445 146 Q N 0.341 120.144 119.800 0.005 0.000 2.206 146 Q HA 0.231 4.571 4.340 -0.001 0.000 0.265 146 Q C -0.474 175.532 176.000 0.011 0.000 0.866 146 Q CA -0.364 55.445 55.803 0.009 0.000 1.073 146 Q CB 0.215 28.960 28.738 0.011 0.000 1.165 146 Q HN 0.167 nan 8.270 nan 0.000 0.465 147 N N 0.862 119.568 118.700 0.011 0.000 2.666 147 N HA -0.254 4.486 4.740 -0.001 0.000 0.248 147 N C 0.299 175.818 175.510 0.014 0.000 1.118 147 N CA 1.149 54.207 53.050 0.014 0.000 0.722 147 N CB -0.582 37.913 38.487 0.014 0.000 1.050 147 N HN 0.481 nan 8.380 nan 0.000 0.550 148 K N 0.030 120.438 120.400 0.012 0.000 2.305 148 K HA 0.118 4.438 4.320 -0.001 0.000 0.199 148 K C 1.253 177.863 176.600 0.016 0.000 1.047 148 K CA 0.792 57.087 56.287 0.012 0.000 0.976 148 K CB 0.340 32.844 32.500 0.007 0.000 0.765 148 K HN 0.509 nan 8.250 nan 0.000 0.474 149 I N -2.755 117.827 120.570 0.019 0.000 2.769 149 I HA 0.270 4.439 4.170 -0.001 0.000 0.298 149 I C 0.690 176.827 176.117 0.034 0.000 1.128 149 I CA -0.933 60.384 61.300 0.029 0.000 1.031 149 I CB 2.123 40.145 38.000 0.036 0.000 1.235 149 I HN -0.252 nan 8.210 nan 0.000 0.423 150 E N 2.986 123.209 120.200 0.038 0.000 2.023 150 E HA -0.084 4.265 4.350 -0.001 0.000 0.196 150 E C -0.097 176.531 176.600 0.047 0.000 1.003 150 E CA 1.521 57.944 56.400 0.039 0.000 0.809 150 E CB -0.097 29.627 29.700 0.041 0.000 0.755 150 E HN 0.686 nan 8.360 nan 0.000 0.449 151 N N -0.622 118.115 118.700 0.060 0.000 2.292 151 N HA 0.374 5.114 4.740 -0.001 0.000 0.303 151 N C -0.959 174.607 175.510 0.093 0.000 1.140 151 N CA -0.256 52.839 53.050 0.074 0.000 0.788 151 N CB 1.970 40.504 38.487 0.079 0.000 1.361 151 N HN -0.065 nan 8.380 nan 0.000 0.489 152 A N 1.591 124.478 122.820 0.111 0.000 3.056 152 A HA 0.427 4.746 4.320 -0.001 0.000 0.274 152 A C -0.354 177.394 177.584 0.274 0.000 1.661 152 A CA -0.147 51.979 52.037 0.148 0.000 1.363 152 A CB -1.238 17.816 19.000 0.089 0.000 1.139 152 A HN 0.538 nan 8.150 nan 0.000 0.598 153 L N -0.831 120.523 121.223 0.219 0.000 2.505 153 L HA 0.952 5.292 4.340 -0.001 0.000 0.259 153 L C -0.958 175.977 176.870 0.109 0.000 0.952 153 L CA -1.025 53.888 54.840 0.121 0.000 0.840 153 L CB 0.951 43.038 42.059 0.048 0.000 1.358 153 L HN 0.329 nan 8.230 nan 0.000 0.409 154 F N -1.205 118.743 119.950 -0.003 0.000 2.579 154 F HA 0.953 5.480 4.527 -0.001 0.000 0.324 154 F C -0.143 175.583 175.800 -0.124 0.000 1.058 154 F CA -0.840 57.096 58.000 -0.107 0.000 0.944 154 F CB 1.875 40.736 39.000 -0.232 0.000 1.245 154 F HN 0.624 nan 8.300 nan 0.000 0.477 155 T N 2.103 116.679 114.554 0.036 0.000 2.885 155 T HA 0.616 4.966 4.350 -0.001 0.000 0.285 155 T C -1.827 172.767 174.700 -0.177 0.000 1.019 155 T CA -0.337 61.727 62.100 -0.060 0.000 1.010 155 T CB 0.732 69.707 68.868 0.177 0.000 1.022 155 T HN 0.453 nan 8.240 nan 0.000 0.466 156 F N 3.339 123.227 119.950 -0.103 0.000 2.477 156 F HA 0.467 4.993 4.527 -0.001 0.000 0.335 156 F C -0.858 174.913 175.800 -0.048 0.000 1.130 156 F CA -1.215 56.745 58.000 -0.066 0.000 0.948 156 F CB 1.392 40.384 39.000 -0.013 0.000 1.154 156 F HN 0.500 nan 8.300 nan 0.000 0.439 157 Y N 5.962 126.314 120.300 0.087 0.000 2.646 157 Y HA 0.503 5.053 4.550 -0.001 0.000 0.334 157 Y C -0.988 174.886 175.900 -0.044 0.000 1.004 157 Y CA -1.149 56.988 58.100 0.062 0.000 1.301 157 Y CB 0.420 38.746 38.460 -0.223 0.000 1.093 157 Y HN 0.386 nan 8.280 nan 0.000 0.530 158 L N 7.583 128.587 121.223 -0.365 0.000 2.483 158 L HA 0.198 4.538 4.340 -0.001 0.000 0.276 158 L C -1.987 174.611 176.870 -0.453 0.000 1.213 158 L CA -1.471 53.048 54.840 -0.535 0.000 0.843 158 L CB 0.369 42.165 42.059 -0.438 0.000 1.107 158 L HN 0.451 nan 8.230 nan 0.000 0.487 159 P HA 0.224 nan 4.420 nan 0.000 0.282 159 P C -1.015 176.097 177.300 -0.313 0.000 1.259 159 P CA -0.415 62.538 63.100 -0.244 0.000 0.826 159 P CB 1.917 33.523 31.700 -0.157 0.000 1.064 160 V N 3.323 122.894 119.914 -0.572 0.000 2.378 160 V HA 0.105 4.225 4.120 -0.001 0.000 0.288 160 V C 1.892 177.851 176.094 -0.226 0.000 1.016 160 V CA -0.362 61.707 62.300 -0.386 0.000 0.840 160 V CB 0.165 31.705 31.823 -0.472 0.000 0.994 160 V HN 0.805 nan 8.190 nan 0.000 0.431 161 H N 3.757 122.717 119.070 -0.182 0.000 1.988 161 H HA -0.278 4.278 4.556 -0.001 0.000 0.173 161 H C 0.667 175.930 175.328 -0.109 0.000 1.087 161 H CA 2.418 58.391 56.048 -0.124 0.000 1.682 161 H CB 0.343 30.048 29.762 -0.095 0.000 2.050 161 H HN 0.681 nan 8.280 nan 0.000 0.910 162 D N -0.027 120.153 120.400 -0.367 0.000 2.538 162 D HA 0.058 4.698 4.640 -0.001 0.000 0.234 162 D C 1.302 177.498 176.300 -0.173 0.000 1.191 162 D CA 0.308 54.086 54.000 -0.370 0.000 0.828 162 D CB 0.422 41.000 40.800 -0.370 0.000 0.981 162 D HN 0.398 nan 8.370 nan 0.000 0.490 163 K N 0.005 120.309 120.400 -0.161 0.000 2.431 163 K HA 0.002 4.322 4.320 -0.001 0.000 0.213 163 K C -0.123 176.473 176.600 -0.006 0.000 1.258 163 K CA 0.166 56.398 56.287 -0.091 0.000 0.845 163 K CB 0.631 33.059 32.500 -0.119 0.000 1.498 163 K HN 0.185 nan 8.250 nan 0.000 0.451 164 H N -1.311 117.773 119.070 0.023 0.000 3.037 164 H HA 0.383 4.938 4.556 -0.001 0.000 0.355 164 H C -1.191 174.157 175.328 0.033 0.000 1.263 164 H CA -0.920 55.167 56.048 0.065 0.000 1.129 164 H CB 0.960 30.809 29.762 0.146 0.000 1.861 164 H HN 0.044 nan 8.280 nan 0.000 0.546 165 T N -0.078 114.627 114.554 0.251 0.000 2.754 165 T HA 0.580 4.929 4.350 -0.001 0.000 0.286 165 T C 0.889 175.659 174.700 0.117 0.000 0.997 165 T CA -0.080 62.068 62.100 0.079 0.000 0.982 165 T CB 0.981 69.833 68.868 -0.028 0.000 1.027 165 T HN 0.899 nan 8.240 nan 0.000 0.529 166 G N -0.804 107.886 108.800 -0.184 0.000 2.735 166 G HA2 0.707 4.667 3.960 -0.001 0.000 0.301 166 G HA3 0.707 4.667 3.960 -0.001 0.000 0.301 166 G C -1.727 172.852 174.900 -0.534 0.000 1.279 166 G CA -0.883 44.107 45.100 -0.182 0.000 1.019 166 G HN 0.526 nan 8.290 nan 0.000 0.497 167 F N -1.130 118.866 119.950 0.077 0.000 2.591 167 F HA 0.461 4.988 4.527 -0.001 0.000 0.309 167 F C -0.623 175.139 175.800 -0.063 0.000 1.098 167 F CA -0.752 57.258 58.000 0.018 0.000 0.937 167 F CB 2.597 41.592 39.000 -0.008 0.000 1.250 167 F HN 0.376 nan 8.300 nan 0.000 0.447 168 L N 2.913 124.196 121.223 0.100 0.000 2.301 168 L HA 0.609 4.948 4.340 -0.001 0.000 0.278 168 L C -0.613 176.237 176.870 -0.033 0.000 1.022 168 L CA 0.061 54.784 54.840 -0.194 0.000 0.854 168 L CB 0.738 42.643 42.059 -0.256 0.000 1.226 168 L HN 0.537 nan 8.230 nan 0.000 0.429 169 T N 6.435 120.995 114.554 0.009 0.000 2.767 169 T HA 0.563 4.912 4.350 -0.001 0.000 0.288 169 T C 0.179 174.932 174.700 0.089 0.000 0.963 169 T CA -0.002 62.172 62.100 0.124 0.000 1.019 169 T CB 0.538 69.571 68.868 0.275 0.000 0.923 169 T HN 0.438 nan 8.240 nan 0.000 0.468 170 I N 2.281 122.898 120.570 0.078 0.000 2.412 170 I HA 0.534 4.704 4.170 -0.001 0.000 0.296 170 I C 1.313 177.485 176.117 0.092 0.000 0.987 170 I CA -0.173 61.179 61.300 0.086 0.000 1.180 170 I CB 1.508 39.527 38.000 0.031 0.000 1.340 170 I HN 0.887 nan 8.210 nan 0.000 0.455 171 G N 4.243 113.107 108.800 0.107 0.000 2.345 171 G HA2 -0.147 3.812 3.960 -0.001 0.000 0.218 171 G HA3 -0.147 3.812 3.960 -0.001 0.000 0.218 171 G C 0.283 175.239 174.900 0.093 0.000 1.058 171 G CA -0.176 44.977 45.100 0.089 0.000 0.632 171 G HN 1.121 nan 8.290 nan 0.000 0.508 172 G N -0.801 108.064 108.800 0.108 0.000 2.684 172 G HA2 0.667 4.627 3.960 -0.001 0.000 0.290 172 G HA3 0.667 4.627 3.960 -0.001 0.000 0.290 172 G C -0.999 174.001 174.900 0.166 0.000 1.425 172 G CA -0.546 44.623 45.100 0.115 0.000 0.822 172 G HN 0.707 nan 8.290 nan 0.000 0.482 173 I N 0.349 121.026 120.570 0.179 0.000 2.428 173 I HA 0.383 4.552 4.170 -0.001 0.000 0.296 173 I C -0.242 176.000 176.117 0.208 0.000 0.985 173 I CA -0.488 60.972 61.300 0.267 0.000 1.260 173 I CB 1.800 39.964 38.000 0.272 0.000 1.389 173 I HN 0.355 nan 8.210 nan 0.000 0.484 174 E N 4.925 125.263 120.200 0.230 0.000 2.218 174 E HA 0.211 4.561 4.350 -0.001 0.000 0.263 174 E C -0.242 176.244 176.600 -0.191 0.000 0.879 174 E CA -0.454 55.905 56.400 -0.069 0.000 0.762 174 E CB 2.000 31.496 29.700 -0.339 0.000 1.166 174 E HN 0.547 nan 8.360 nan 0.000 0.415 175 E N 2.094 122.122 120.200 -0.286 0.000 2.338 175 E HA -0.182 4.167 4.350 -0.001 0.000 0.197 175 E C 1.779 177.960 176.600 -0.699 0.000 1.007 175 E CA 0.539 56.564 56.400 -0.625 0.000 0.849 175 E CB 0.034 29.433 29.700 -0.502 0.000 0.774 175 E HN 0.430 nan 8.360 nan 0.000 0.506 176 R N 0.283 120.377 120.500 -0.676 0.000 2.159 176 R HA -0.144 4.196 4.340 -0.001 0.000 0.237 176 R C 1.517 177.385 176.300 -0.719 0.000 1.131 176 R CA 1.324 57.004 56.100 -0.699 0.000 0.982 176 R CB -0.473 29.329 30.300 -0.829 0.000 0.868 176 R HN 0.090 nan 8.270 nan 0.000 0.453 177 F N 0.722 120.290 119.950 -0.637 0.000 2.270 177 F HA 0.116 4.643 4.527 -0.001 0.000 0.295 177 F C 1.065 176.499 175.800 -0.610 0.000 1.087 177 F CA -0.385 57.088 58.000 -0.878 0.000 1.365 177 F CB -0.551 37.825 39.000 -1.040 0.000 1.056 177 F HN 0.011 nan 8.300 nan 0.000 0.506 178 Y N -1.024 118.972 120.300 -0.508 0.000 2.621 178 Y HA 0.705 5.255 4.550 -0.001 0.000 0.334 178 Y C -0.468 175.355 175.900 -0.128 0.000 1.074 178 Y CA -2.348 55.603 58.100 -0.249 0.000 1.149 178 Y CB 0.487 38.821 38.460 -0.211 0.000 1.302 178 Y HN -0.068 nan 8.280 nan 0.000 0.501 179 E N 0.654 120.914 120.200 0.100 0.000 2.288 179 E HA 0.544 4.893 4.350 -0.001 0.000 0.268 179 E C -0.127 176.562 176.600 0.149 0.000 0.885 179 E CA -0.308 56.102 56.400 0.017 0.000 0.767 179 E CB 1.766 31.485 29.700 0.030 0.000 1.220 179 E HN 1.258 nan 8.360 nan 0.000 0.427 180 G N 3.208 112.060 108.800 0.086 0.000 2.693 180 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.226 180 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.226 180 G C -2.549 172.481 174.900 0.217 0.000 1.354 180 G CA -0.371 44.807 45.100 0.130 0.000 0.873 180 G HN 0.547 nan 8.290 nan 0.000 0.562 181 P HA 0.604 nan 4.420 nan 0.000 0.282 181 P C -0.207 177.184 177.300 0.151 0.000 1.259 181 P CA -0.608 62.607 63.100 0.192 0.000 0.826 181 P CB 1.227 33.001 31.700 0.123 0.000 1.064 182 L N 0.969 122.238 121.223 0.077 0.000 2.357 182 L HA 0.406 4.745 4.340 -0.001 0.000 0.273 182 L C 0.535 177.346 176.870 -0.098 0.000 1.080 182 L CA 0.040 54.794 54.840 -0.144 0.000 0.803 182 L CB 1.130 43.010 42.059 -0.300 0.000 1.174 182 L HN 0.402 nan 8.230 nan 0.000 0.443 183 T N 1.177 115.616 114.554 -0.190 0.000 2.881 183 T HA 0.483 4.832 4.350 -0.001 0.000 0.290 183 T C -1.143 173.431 174.700 -0.211 0.000 1.000 183 T CA -0.467 61.602 62.100 -0.051 0.000 0.978 183 T CB 0.932 69.861 68.868 0.102 0.000 0.997 183 T HN 0.121 nan 8.240 nan 0.000 0.443 184 Y N 1.478 121.785 120.300 0.011 0.000 2.387 184 Y HA 0.524 5.073 4.550 -0.001 0.000 0.336 184 Y C 0.675 176.580 175.900 0.008 0.000 1.067 184 Y CA -0.929 57.160 58.100 -0.019 0.000 1.114 184 Y CB 1.270 39.721 38.460 -0.015 0.000 1.208 184 Y HN 0.408 nan 8.280 nan 0.000 0.458 185 E N 2.836 123.114 120.200 0.130 0.000 2.199 185 E HA 0.264 4.613 4.350 -0.001 0.000 0.265 185 E C -0.861 175.793 176.600 0.089 0.000 0.882 185 E CA -0.961 55.491 56.400 0.086 0.000 0.759 185 E CB 2.007 31.724 29.700 0.028 0.000 1.148 185 E HN 0.443 nan 8.360 nan 0.000 0.412 186 K N 2.257 122.699 120.400 0.070 0.000 2.295 186 K HA 0.303 4.623 4.320 -0.001 0.000 0.270 186 K C 0.475 177.087 176.600 0.020 0.000 1.011 186 K CA -0.372 55.948 56.287 0.055 0.000 0.953 186 K CB 0.822 33.333 32.500 0.019 0.000 0.956 186 K HN 0.417 nan 8.250 nan 0.000 0.477 187 L N 2.655 123.887 121.223 0.014 0.000 2.439 187 L HA 0.060 4.399 4.340 -0.001 0.000 0.269 187 L C 1.776 178.565 176.870 -0.134 0.000 1.179 187 L CA -0.027 54.780 54.840 -0.055 0.000 0.828 187 L CB 0.223 42.197 42.059 -0.141 0.000 1.106 187 L HN 0.744 nan 8.230 nan 0.000 0.467 188 N N 0.039 118.639 118.700 -0.168 0.000 2.373 188 N HA 0.011 4.751 4.740 -0.001 0.000 0.181 188 N C -0.073 175.050 175.510 -0.645 0.000 1.082 188 N CA -0.040 52.813 53.050 -0.328 0.000 0.885 188 N CB 0.474 38.808 38.487 -0.255 0.000 0.977 188 N HN 0.583 nan 8.380 nan 0.000 0.462 189 H N -0.127 118.840 119.070 -0.172 0.000 3.068 189 H HA 0.149 4.704 4.556 -0.001 0.000 0.342 189 H C -1.321 173.740 175.328 -0.444 0.000 1.284 189 H CA -0.605 55.308 56.048 -0.225 0.000 1.181 189 H CB 1.693 31.371 29.762 -0.139 0.000 1.898 189 H HN 0.054 nan 8.280 nan 0.000 0.540 190 D N 2.212 122.356 120.400 -0.426 0.000 3.168 190 D HA 0.101 4.740 4.640 -0.001 0.000 0.255 190 D C 0.836 176.738 176.300 -0.663 0.000 1.314 190 D CA 0.134 53.497 54.000 -1.062 0.000 0.900 190 D CB 0.646 40.862 40.800 -0.974 0.000 1.072 190 D HN 0.222 nan 8.370 nan 0.000 0.487 191 L N -0.419 120.557 121.223 -0.411 0.000 2.924 191 L HA 0.294 4.634 4.340 -0.001 0.000 0.172 191 L C -0.186 176.582 176.870 -0.170 0.000 1.292 191 L CA 0.670 55.395 54.840 -0.192 0.000 0.870 191 L CB -0.124 41.880 42.059 -0.092 0.000 1.305 191 L HN -0.079 nan 8.230 nan 0.000 0.535 192 Y N -2.227 118.057 120.300 -0.028 0.000 2.496 192 Y HA 0.247 4.797 4.550 -0.001 0.000 0.325 192 Y C -0.777 175.147 175.900 0.040 0.000 1.271 192 Y CA -0.501 57.657 58.100 0.097 0.000 1.368 192 Y CB 0.158 38.670 38.460 0.087 0.000 1.415 192 Y HN 0.053 nan 8.280 nan 0.000 0.527 193 W N 2.638 124.193 121.300 0.425 0.000 1.864 193 W HA 0.296 4.956 4.660 -0.001 0.000 0.425 193 W C -0.484 176.135 176.519 0.166 0.000 0.791 193 W CA -0.475 57.070 57.345 0.333 0.000 1.650 193 W CB -0.276 29.458 29.460 0.457 0.000 1.791 193 W HN 0.243 nan 8.180 nan 0.000 0.266 194 Q N 2.914 122.834 119.800 0.201 0.000 2.290 194 Q HA 0.661 5.001 4.340 -0.001 0.000 0.259 194 Q C -0.160 175.861 176.000 0.034 0.000 0.941 194 Q CA -0.686 55.173 55.803 0.093 0.000 0.912 194 Q CB 1.646 30.429 28.738 0.075 0.000 1.244 194 Q HN 0.537 nan 8.270 nan 0.000 0.441 195 I N -1.366 119.205 120.570 0.002 0.000 3.170 195 I HA 0.649 4.819 4.170 -0.001 0.000 0.312 195 I C -0.671 175.434 176.117 -0.022 0.000 1.085 195 I CA -1.140 60.150 61.300 -0.017 0.000 0.999 195 I CB 2.524 40.506 38.000 -0.029 0.000 1.233 195 I HN 0.379 nan 8.210 nan 0.000 0.467 196 T N 3.931 118.479 114.554 -0.010 0.000 2.779 196 T HA 0.753 5.102 4.350 -0.001 0.000 0.280 196 T C -0.427 174.290 174.700 0.029 0.000 0.987 196 T CA -0.361 61.744 62.100 0.008 0.000 0.966 196 T CB 0.878 69.746 68.868 0.001 0.000 0.933 196 T HN 0.381 nan 8.240 nan 0.000 0.442 197 L N 1.945 123.197 121.223 0.047 0.000 2.469 197 L HA 0.526 4.865 4.340 -0.001 0.000 0.256 197 L C -0.957 175.958 176.870 0.076 0.000 1.006 197 L CA -1.344 53.547 54.840 0.085 0.000 0.832 197 L CB 2.230 44.376 42.059 0.145 0.000 1.421 197 L HN 0.396 nan 8.230 nan 0.000 0.410 198 D N 1.632 122.069 120.400 0.061 0.000 2.308 198 D HA 0.455 5.094 4.640 -0.001 0.000 0.251 198 D C -0.237 176.033 176.300 -0.049 0.000 1.127 198 D CA 0.093 54.108 54.000 0.026 0.000 0.876 198 D CB 1.986 42.799 40.800 0.022 0.000 1.176 198 D HN 0.565 nan 8.370 nan 0.000 0.446 199 A N 3.068 125.806 122.820 -0.137 0.000 2.253 199 A HA 0.337 4.657 4.320 -0.001 0.000 0.316 199 A C -0.735 176.784 177.584 -0.108 0.000 1.327 199 A CA -0.467 51.289 52.037 -0.467 0.000 0.917 199 A CB 0.042 18.503 19.000 -0.897 0.000 1.162 199 A HN 0.626 nan 8.150 nan 0.000 0.535 200 H N 2.336 121.251 119.070 -0.258 0.000 2.646 200 H HA 0.575 5.131 4.556 -0.001 0.000 0.328 200 H C -0.110 175.146 175.328 -0.120 0.000 0.998 200 H CA -0.362 55.636 56.048 -0.084 0.000 1.225 200 H CB 1.408 31.115 29.762 -0.091 0.000 1.457 200 H HN 0.228 nan 8.280 nan 0.000 0.505 201 V N 3.529 123.193 119.914 -0.416 0.000 2.988 201 V HA 0.309 4.429 4.120 -0.001 0.000 0.223 201 V C 1.549 177.367 176.094 -0.459 0.000 1.144 201 V CA 1.103 63.146 62.300 -0.428 0.000 1.242 201 V CB -0.123 31.416 31.823 -0.474 0.000 1.073 201 V HN 0.837 nan 8.190 nan 0.000 0.508 202 G N -0.281 108.230 108.800 -0.483 0.000 3.223 202 G HA2 0.062 4.021 3.960 -0.001 0.000 0.198 202 G HA3 0.062 4.021 3.960 -0.001 0.000 0.198 202 G C 0.515 175.172 174.900 -0.404 0.000 1.980 202 G CA 0.115 45.016 45.100 -0.333 0.000 0.828 202 G HN 0.395 nan 8.290 nan 0.000 0.680 203 N N 0.573 119.114 118.700 -0.265 0.000 2.268 203 N HA 0.176 4.915 4.740 -0.001 0.000 0.204 203 N C -0.132 175.252 175.510 -0.209 0.000 1.124 203 N CA 0.131 53.085 53.050 -0.159 0.000 0.838 203 N CB 1.100 39.536 38.487 -0.084 0.000 0.994 203 N HN 0.243 nan 8.380 nan 0.000 0.489 204 I N 1.308 121.660 120.570 -0.364 0.000 2.321 204 I HA 0.318 4.488 4.170 -0.001 0.000 0.291 204 I C -0.089 175.854 176.117 -0.289 0.000 0.998 204 I CA -0.161 60.918 61.300 -0.369 0.000 1.227 204 I CB 1.297 38.930 38.000 -0.612 0.000 1.368 204 I HN -0.160 nan 8.210 nan 0.000 0.466 205 M N 7.034 126.614 119.600 -0.033 0.000 2.550 205 M HA 0.547 5.027 4.480 -0.001 0.000 0.292 205 M C -2.232 174.233 176.300 0.275 0.000 1.221 205 M CA -0.918 54.493 55.300 0.184 0.000 0.873 205 M CB 2.841 35.580 32.600 0.231 0.000 1.727 205 M HN 0.442 nan 8.290 nan 0.000 0.459 206 L N 4.297 125.715 121.223 0.326 0.000 2.415 206 L HA 0.468 4.807 4.340 -0.001 0.000 0.268 206 L C -0.863 176.095 176.870 0.147 0.000 0.984 206 L CA -0.046 54.950 54.840 0.260 0.000 0.853 206 L CB 1.581 43.850 42.059 0.350 0.000 1.215 206 L HN 0.733 nan 8.230 nan 0.000 0.419 207 E N 3.676 123.945 120.200 0.115 0.000 2.319 207 E HA 0.326 4.676 4.350 -0.001 0.000 0.268 207 E C -0.605 176.039 176.600 0.073 0.000 1.050 207 E CA -0.755 55.691 56.400 0.078 0.000 0.878 207 E CB 0.516 30.253 29.700 0.062 0.000 1.066 207 E HN 0.435 nan 8.360 nan 0.000 0.406 208 K N -0.561 119.873 120.400 0.057 0.000 3.156 208 K HA -0.226 4.094 4.320 -0.001 0.000 0.266 208 K C -0.512 176.128 176.600 0.067 0.000 0.966 208 K CA 0.385 56.703 56.287 0.051 0.000 0.719 208 K CB -1.787 30.738 32.500 0.041 0.000 1.333 208 K HN 0.639 nan 8.250 nan 0.000 0.468 209 A N 1.171 124.041 122.820 0.083 0.000 2.322 209 A HA 0.338 4.658 4.320 -0.001 0.000 0.269 209 A C 0.178 177.822 177.584 0.100 0.000 1.094 209 A CA -0.384 51.728 52.037 0.124 0.000 0.807 209 A CB 0.537 19.649 19.000 0.187 0.000 1.047 209 A HN 0.401 nan 8.150 nan 0.000 0.487 210 N N 0.301 119.063 118.700 0.103 0.000 2.430 210 N HA 0.347 5.087 4.740 -0.001 0.000 0.265 210 N C -1.234 174.299 175.510 0.038 0.000 1.100 210 N CA 0.004 53.082 53.050 0.046 0.000 0.961 210 N CB 0.276 38.772 38.487 0.015 0.000 1.075 210 N HN 0.516 nan 8.380 nan 0.000 0.478 211 C N 4.950 124.237 119.300 -0.021 0.000 2.319 211 C HA 0.503 4.963 4.460 -0.001 0.000 0.323 211 C C 0.144 175.064 174.990 -0.117 0.000 1.277 211 C CA -0.998 57.963 59.018 -0.095 0.000 1.517 211 C CB -0.623 26.988 27.740 -0.216 0.000 2.206 211 C HN 0.635 nan 8.230 nan 0.000 0.486 212 I N 3.417 123.908 120.570 -0.131 0.000 2.339 212 I HA 0.277 4.446 4.170 -0.001 0.000 0.290 212 I C -0.244 175.852 176.117 -0.035 0.000 0.994 212 I CA -0.310 60.951 61.300 -0.066 0.000 1.191 212 I CB 1.274 39.173 38.000 -0.168 0.000 1.343 212 I HN 0.316 nan 8.210 nan 0.000 0.458 213 V N 5.272 125.236 119.914 0.083 0.000 2.372 213 V HA 0.140 4.259 4.120 -0.001 0.000 0.261 213 V C -0.305 175.948 176.094 0.265 0.000 1.055 213 V CA -0.010 62.362 62.300 0.119 0.000 0.930 213 V CB 0.805 32.720 31.823 0.153 0.000 1.031 213 V HN 0.654 nan 8.190 nan 0.000 0.479 214 D N 3.187 123.684 120.400 0.161 0.000 2.440 214 D HA 0.240 4.879 4.640 -0.001 0.000 0.252 214 D C 1.161 177.507 176.300 0.077 0.000 1.180 214 D CA -0.097 53.998 54.000 0.157 0.000 0.894 214 D CB 1.829 42.714 40.800 0.142 0.000 1.111 214 D HN 0.430 nan 8.370 nan 0.000 0.544 215 S N 1.546 117.251 115.700 0.008 0.000 2.469 215 S HA -0.037 4.432 4.470 -0.001 0.000 0.238 215 S C 1.887 176.389 174.600 -0.163 0.000 0.998 215 S CA 0.640 58.779 58.200 -0.101 0.000 0.957 215 S CB -0.069 62.915 63.200 -0.360 0.000 0.764 215 S HN 0.446 nan 8.310 nan 0.000 0.514 216 G N 0.447 109.192 108.800 -0.092 0.000 2.813 216 G HA2 0.205 4.164 3.960 -0.001 0.000 0.209 216 G HA3 0.205 4.164 3.960 -0.001 0.000 0.209 216 G C 0.229 175.101 174.900 -0.048 0.000 1.150 216 G CA 0.126 45.159 45.100 -0.111 0.000 0.785 216 G HN 0.485 nan 8.290 nan 0.000 0.535 217 T N 0.483 115.039 114.554 0.004 0.000 2.767 217 T HA 0.341 4.691 4.350 -0.001 0.000 0.284 217 T C 1.568 176.290 174.700 0.037 0.000 0.973 217 T CA 0.126 62.251 62.100 0.041 0.000 0.996 217 T CB 1.676 70.587 68.868 0.071 0.000 0.927 217 T HN 0.188 nan 8.240 nan 0.000 0.456 218 S N 1.965 117.693 115.700 0.046 0.000 2.489 218 S HA 0.270 4.739 4.470 -0.001 0.000 0.228 218 S C 0.976 175.625 174.600 0.081 0.000 0.995 218 S CA 0.121 58.356 58.200 0.058 0.000 0.934 218 S CB 0.060 63.299 63.200 0.065 0.000 0.771 218 S HN 0.789 nan 8.310 nan 0.000 0.522 219 A N 0.864 123.737 122.820 0.087 0.000 2.578 219 A HA 0.782 5.101 4.320 -0.001 0.000 0.255 219 A C -0.740 176.891 177.584 0.079 0.000 1.251 219 A CA -0.838 51.257 52.037 0.096 0.000 0.882 219 A CB 0.546 19.612 19.000 0.110 0.000 1.416 219 A HN 0.264 nan 8.150 nan 0.000 0.462 220 I N 1.190 121.798 120.570 0.063 0.000 2.339 220 I HA 0.363 4.532 4.170 -0.001 0.000 0.290 220 I C -0.147 175.998 176.117 0.048 0.000 0.994 220 I CA 0.134 61.447 61.300 0.021 0.000 1.191 220 I CB 0.733 38.678 38.000 -0.093 0.000 1.343 220 I HN 0.463 nan 8.210 nan 0.000 0.458 221 T N 6.148 120.736 114.554 0.058 0.000 2.767 221 T HA 0.587 4.937 4.350 -0.001 0.000 0.288 221 T C -0.087 174.576 174.700 -0.061 0.000 0.963 221 T CA -0.265 61.864 62.100 0.048 0.000 1.019 221 T CB 1.281 70.216 68.868 0.112 0.000 0.923 221 T HN 0.264 nan 8.240 nan 0.000 0.468 222 V N 7.134 126.957 119.914 -0.151 0.000 2.789 222 V HA 0.478 4.597 4.120 -0.001 0.000 0.311 222 V C -2.213 173.676 176.094 -0.342 0.000 1.073 222 V CA -2.305 59.708 62.300 -0.479 0.000 0.921 222 V CB 2.268 34.027 31.823 -0.106 0.000 1.009 222 V HN 0.695 nan 8.190 nan 0.000 0.426 223 P HA 0.084 nan 4.420 nan 0.000 0.268 223 P C 0.840 178.115 177.300 -0.041 0.000 1.205 223 P CA 0.242 63.234 63.100 -0.179 0.000 0.771 223 P CB 0.715 32.325 31.700 -0.149 0.000 0.858 224 T N 1.515 116.057 114.554 -0.019 0.000 2.624 224 T HA -0.250 4.100 4.350 -0.001 0.000 0.268 224 T C 1.410 176.138 174.700 0.046 0.000 1.041 224 T CA 2.396 64.507 62.100 0.018 0.000 1.159 224 T CB -0.877 67.997 68.868 0.011 0.000 0.863 224 T HN 0.551 nan 8.240 nan 0.000 0.434 225 D N -0.125 120.307 120.400 0.054 0.000 2.117 225 D HA -0.090 4.550 4.640 -0.001 0.000 0.197 225 D C 1.772 178.112 176.300 0.067 0.000 0.987 225 D CA 0.768 54.800 54.000 0.052 0.000 0.829 225 D CB -0.344 40.489 40.800 0.054 0.000 0.961 225 D HN 0.345 nan 8.370 nan 0.000 0.460 226 F N 0.250 120.179 119.950 -0.035 0.000 2.126 226 F HA -0.131 4.396 4.527 -0.001 0.000 0.299 226 F C 1.989 177.760 175.800 -0.048 0.000 1.096 226 F CA 0.994 58.980 58.000 -0.023 0.000 1.255 226 F CB -0.419 38.582 39.000 0.002 0.000 0.997 226 F HN 0.067 nan 8.300 nan 0.000 0.479 227 L N 0.981 122.316 121.223 0.187 0.000 1.994 227 L HA -0.252 4.087 4.340 -0.001 0.000 0.208 227 L C 2.160 179.002 176.870 -0.048 0.000 1.071 227 L CA 1.928 56.805 54.840 0.061 0.000 0.745 227 L CB -1.272 40.798 42.059 0.019 0.000 0.892 227 L HN 0.092 nan 8.230 nan 0.000 0.431 228 N N 0.088 118.772 118.700 -0.026 0.000 2.069 228 N HA -0.220 4.520 4.740 -0.001 0.000 0.191 228 N C 1.810 177.271 175.510 -0.082 0.000 1.031 228 N CA 1.692 54.721 53.050 -0.035 0.000 0.852 228 N CB -0.239 38.243 38.487 -0.008 0.000 1.018 228 N HN 0.453 nan 8.380 nan 0.000 0.423 229 K N 0.619 120.943 120.400 -0.126 0.000 2.097 229 K HA -0.044 4.275 4.320 -0.001 0.000 0.206 229 K C 2.093 178.563 176.600 -0.218 0.000 1.049 229 K CA 0.732 56.914 56.287 -0.174 0.000 0.933 229 K CB -0.110 32.254 32.500 -0.227 0.000 0.717 229 K HN 0.188 nan 8.250 nan 0.000 0.442 230 M N 0.700 120.138 119.600 -0.269 0.000 2.159 230 M HA -0.132 4.347 4.480 -0.001 0.000 0.263 230 M C 1.312 177.510 176.300 -0.170 0.000 1.063 230 M CA 1.580 56.716 55.300 -0.273 0.000 1.110 230 M CB 0.155 32.589 32.600 -0.276 0.000 1.374 230 M HN 0.094 nan 8.290 nan 0.000 0.411 231 L N -0.189 120.960 121.223 -0.123 0.000 2.611 231 L HA -0.024 4.316 4.340 -0.001 0.000 0.229 231 L C 2.070 178.909 176.870 -0.052 0.000 1.137 231 L CA -0.445 54.349 54.840 -0.077 0.000 0.901 231 L CB -0.416 41.607 42.059 -0.060 0.000 1.098 231 L HN 0.270 nan 8.230 nan 0.000 0.456 232 Q N 0.713 120.471 119.800 -0.069 0.000 1.927 232 Q HA -0.272 4.068 4.340 -0.001 0.000 0.210 232 Q C 1.670 177.645 176.000 -0.040 0.000 1.001 232 Q CA 1.933 57.704 55.803 -0.053 0.000 0.862 232 Q CB -0.524 28.174 28.738 -0.067 0.000 0.934 232 Q HN 0.547 nan 8.270 nan 0.000 0.420 233 N N -0.446 118.227 118.700 -0.046 0.000 2.467 233 N HA 0.045 4.785 4.740 -0.001 0.000 0.184 233 N C 0.322 175.818 175.510 -0.025 0.000 1.106 233 N CA -0.306 52.724 53.050 -0.033 0.000 0.892 233 N CB 0.269 38.734 38.487 -0.036 0.000 0.969 233 N HN 0.056 nan 8.380 nan 0.000 0.454 234 L N 0.566 121.773 121.223 -0.026 0.000 2.444 234 L HA -0.001 4.338 4.340 -0.001 0.000 0.251 234 L C 0.096 176.965 176.870 -0.002 0.000 1.247 234 L CA 0.510 55.344 54.840 -0.011 0.000 0.825 234 L CB 0.174 42.228 42.059 -0.007 0.000 1.129 234 L HN 0.111 nan 8.230 nan 0.000 0.527 235 D N 0.740 121.145 120.400 0.008 0.000 2.863 235 D HA 0.277 4.917 4.640 -0.001 0.000 0.323 235 D C -0.692 175.616 176.300 0.014 0.000 1.286 235 D CA 0.060 54.064 54.000 0.007 0.000 0.921 235 D CB 1.052 41.855 40.800 0.004 0.000 1.024 235 D HN 0.027 nan 8.370 nan 0.000 0.505 236 V N 1.016 120.945 119.914 0.024 0.000 2.630 236 V HA 0.469 4.589 4.120 -0.001 0.000 0.305 236 V C 0.498 176.614 176.094 0.038 0.000 1.046 236 V CA -0.744 61.582 62.300 0.044 0.000 0.934 236 V CB 2.556 34.426 31.823 0.078 0.000 1.003 236 V HN 0.137 nan 8.190 nan 0.000 0.451 237 I N 3.808 124.385 120.570 0.011 0.000 2.354 237 I HA 0.381 4.550 4.170 -0.001 0.000 0.286 237 I C 0.063 176.144 176.117 -0.060 0.000 1.007 237 I CA -0.360 60.921 61.300 -0.031 0.000 1.167 237 I CB 1.270 39.224 38.000 -0.078 0.000 1.320 237 I HN 0.560 nan 8.210 nan 0.000 0.458 238 K N 7.045 127.428 120.400 -0.029 0.000 2.267 238 K HA 0.370 4.690 4.320 -0.001 0.000 0.282 238 K C -0.700 175.801 176.600 -0.166 0.000 1.078 238 K CA -0.513 55.684 56.287 -0.149 0.000 0.903 238 K CB 1.056 33.527 32.500 -0.049 0.000 1.111 238 K HN 0.366 nan 8.250 nan 0.000 0.475 239 V N 7.081 126.885 119.914 -0.184 0.000 2.557 239 V HA 0.012 4.131 4.120 -0.001 0.000 0.301 239 V C -1.994 174.043 176.094 -0.094 0.000 1.026 239 V CA -1.137 61.112 62.300 -0.084 0.000 1.137 239 V CB 0.300 32.157 31.823 0.057 0.000 0.917 239 V HN 0.833 nan 8.190 nan 0.000 0.484 240 P HA -0.022 nan 4.420 nan 0.000 0.259 240 P C 0.130 177.325 177.300 -0.175 0.000 1.163 240 P CA 0.450 63.371 63.100 -0.297 0.000 0.760 240 P CB -0.112 31.381 31.700 -0.346 0.000 0.762 241 F N -0.670 119.276 119.950 -0.007 0.000 2.973 241 F HA -0.237 4.290 4.527 -0.001 0.000 0.299 241 F C 0.243 176.038 175.800 -0.009 0.000 0.737 241 F CA 0.580 58.578 58.000 -0.003 0.000 1.151 241 F CB -2.159 36.843 39.000 0.002 0.000 1.440 241 F HN 0.233 nan 8.300 nan 0.000 0.367 242 L N 1.575 122.855 121.223 0.096 0.000 2.362 242 L HA 0.471 4.810 4.340 -0.001 0.000 0.271 242 L C -1.809 175.022 176.870 -0.065 0.000 1.002 242 L CA -1.776 53.095 54.840 0.052 0.000 0.818 242 L CB 2.191 44.301 42.059 0.085 0.000 1.298 242 L HN -0.379 nan 8.230 nan 0.000 0.420 243 P HA 0.051 nan 4.420 nan 0.000 0.226 243 P C -0.746 176.486 177.300 -0.112 0.000 1.758 243 P CA 0.074 63.131 63.100 -0.073 0.000 0.896 243 P CB -0.341 31.427 31.700 0.113 0.000 1.784 244 F N 2.240 121.889 119.950 -0.502 0.000 2.382 244 F HA 0.388 4.914 4.527 -0.001 0.000 0.361 244 F C -1.172 174.367 175.800 -0.435 0.000 1.109 244 F CA -2.393 55.423 58.000 -0.306 0.000 1.031 244 F CB 0.630 39.543 39.000 -0.144 0.000 1.234 244 F HN -0.109 nan 8.300 nan 0.000 0.445 245 Y N 5.105 125.418 120.300 0.022 0.000 2.334 245 Y HA 0.589 5.138 4.550 -0.001 0.000 0.336 245 Y C -0.290 175.484 175.900 -0.210 0.000 0.960 245 Y CA -1.116 56.924 58.100 -0.101 0.000 1.164 245 Y CB 1.333 39.810 38.460 0.029 0.000 1.155 245 Y HN 0.215 nan 8.280 nan 0.000 0.478 246 V N 3.190 122.981 119.914 -0.206 0.000 2.547 246 V HA 0.796 4.916 4.120 -0.001 0.000 0.299 246 V C -0.043 176.015 176.094 -0.059 0.000 1.040 246 V CA -0.603 61.576 62.300 -0.201 0.000 0.913 246 V CB 1.875 33.482 31.823 -0.361 0.000 0.992 246 V HN 0.903 nan 8.190 nan 0.000 0.449 247 T N 1.251 115.793 114.554 -0.020 0.000 2.792 247 T HA 0.584 4.933 4.350 -0.001 0.000 0.303 247 T C -1.178 173.526 174.700 0.006 0.000 1.310 247 T CA -0.772 61.331 62.100 0.004 0.000 1.007 247 T CB 1.425 70.315 68.868 0.036 0.000 1.335 247 T HN 0.336 nan 8.240 nan 0.000 0.504 248 L N 1.996 123.225 121.223 0.010 0.000 2.410 248 L HA 0.333 4.672 4.340 -0.001 0.000 0.273 248 L C 1.693 178.572 176.870 0.015 0.000 1.144 248 L CA -0.412 54.437 54.840 0.015 0.000 0.863 248 L CB -0.131 41.936 42.059 0.013 0.000 1.140 248 L HN 1.045 nan 8.230 nan 0.000 0.463 249 c N 2.393 121.006 118.600 0.021 0.000 2.403 249 c HA -0.170 4.400 4.570 -0.001 0.000 0.279 249 c C 2.007 176.097 174.090 -0.000 0.000 1.269 249 c CA 1.041 57.370 56.329 -0.000 0.000 1.774 249 c CB -1.225 41.317 42.510 0.053 0.000 1.993 249 c HN 0.869 nan 8.230 nan 0.000 0.496 250 N N 0.806 119.515 118.700 0.016 0.000 2.322 250 N HA -0.006 4.733 4.740 -0.001 0.000 0.194 250 N C 0.210 175.726 175.510 0.010 0.000 1.126 250 N CA -0.296 52.761 53.050 0.011 0.000 0.845 250 N CB -0.278 38.218 38.487 0.015 0.000 0.976 250 N HN 0.641 nan 8.380 nan 0.000 0.475 251 N N 1.357 120.064 118.700 0.012 0.000 2.386 251 N HA -0.086 4.654 4.740 -0.001 0.000 0.273 251 N C 1.153 176.674 175.510 0.018 0.000 1.331 251 N CA -0.275 52.785 53.050 0.016 0.000 0.891 251 N CB 0.521 39.022 38.487 0.023 0.000 1.139 251 N HN 0.125 nan 8.380 nan 0.000 0.487 252 S N 3.173 118.883 115.700 0.016 0.000 2.555 252 S HA -0.053 4.417 4.470 -0.001 0.000 0.230 252 S C 1.075 175.688 174.600 0.022 0.000 0.978 252 S CA 0.548 58.759 58.200 0.017 0.000 0.934 252 S CB 0.107 63.315 63.200 0.013 0.000 0.766 252 S HN 0.632 nan 8.310 nan 0.000 0.533 253 K N 0.615 121.029 120.400 0.023 0.000 2.393 253 K HA 0.288 4.607 4.320 -0.001 0.000 0.193 253 K C -0.108 176.516 176.600 0.039 0.000 1.026 253 K CA -0.122 56.178 56.287 0.022 0.000 1.064 253 K CB -0.102 32.405 32.500 0.011 0.000 0.833 253 K HN 0.413 nan 8.250 nan 0.000 0.521 254 L N 4.671 125.933 121.223 0.065 0.000 2.615 254 L HA 0.037 4.376 4.340 -0.001 0.000 0.271 254 L C -1.730 175.226 176.870 0.144 0.000 1.183 254 L CA -1.242 53.674 54.840 0.127 0.000 0.933 254 L CB -0.462 41.679 42.059 0.136 0.000 1.199 254 L HN -0.003 nan 8.230 nan 0.000 0.487 255 P HA 0.175 nan 4.420 nan 0.000 0.276 255 P C -0.609 176.830 177.300 0.232 0.000 1.261 255 P CA -0.434 62.721 63.100 0.091 0.000 0.800 255 P CB 0.994 32.656 31.700 -0.063 0.000 1.066 256 T N 1.032 115.697 114.554 0.184 0.000 2.797 256 T HA 0.422 4.772 4.350 -0.001 0.000 0.279 256 T C -0.192 174.659 174.700 0.253 0.000 0.991 256 T CA -0.072 62.225 62.100 0.328 0.000 0.979 256 T CB 0.024 69.049 68.868 0.262 0.000 0.943 256 T HN 0.093 nan 8.240 nan 0.000 0.444 257 F N 2.434 122.515 119.950 0.219 0.000 2.484 257 F HA 0.309 4.835 4.527 -0.001 0.000 0.360 257 F C 1.124 176.943 175.800 0.032 0.000 1.101 257 F CA -0.418 57.615 58.000 0.056 0.000 1.251 257 F CB 0.591 39.681 39.000 0.151 0.000 1.132 257 F HN 0.464 nan 8.300 nan 0.000 0.570 258 E N 4.048 124.218 120.200 -0.050 0.000 2.255 258 E HA 0.325 4.675 4.350 -0.001 0.000 0.256 258 E C -1.786 174.670 176.600 -0.240 0.000 0.887 258 E CA -0.510 55.896 56.400 0.010 0.000 0.782 258 E CB 0.744 30.506 29.700 0.103 0.000 1.214 258 E HN 0.378 nan 8.360 nan 0.000 0.417 259 F N 2.249 122.273 119.950 0.123 0.000 2.427 259 F HA 0.382 4.909 4.527 -0.001 0.000 0.346 259 F C 0.673 176.482 175.800 0.015 0.000 1.120 259 F CA -0.385 57.642 58.000 0.043 0.000 1.033 259 F CB 1.954 40.980 39.000 0.043 0.000 1.126 259 F HN 0.219 nan 8.300 nan 0.000 0.462 260 T N -0.907 113.710 114.554 0.105 0.000 2.906 260 T HA 0.856 5.206 4.350 -0.001 0.000 0.295 260 T C -0.480 174.229 174.700 0.014 0.000 1.075 260 T CA -0.794 61.298 62.100 -0.013 0.000 1.005 260 T CB 1.865 70.697 68.868 -0.060 0.000 1.136 260 T HN 0.685 nan 8.240 nan 0.000 0.498 261 S N 0.043 115.724 115.700 -0.032 0.000 2.671 261 S HA 0.465 4.935 4.470 -0.001 0.000 0.277 261 S C 0.232 174.817 174.600 -0.025 0.000 1.165 261 S CA -0.999 57.203 58.200 0.004 0.000 0.822 261 S CB 1.407 64.641 63.200 0.057 0.000 1.150 261 S HN 0.743 nan 8.310 nan 0.000 0.479 262 E N 0.279 120.475 120.200 -0.007 0.000 2.482 262 E HA -0.007 4.343 4.350 -0.001 0.000 0.196 262 E C 0.675 177.269 176.600 -0.010 0.000 1.047 262 E CA 0.686 57.079 56.400 -0.012 0.000 0.869 262 E CB -0.374 29.324 29.700 -0.003 0.000 0.836 262 E HN 0.635 nan 8.360 nan 0.000 0.520 263 N N -0.285 118.414 118.700 -0.001 0.000 2.439 263 N HA 0.074 4.813 4.740 -0.001 0.000 0.176 263 N C 0.538 176.030 175.510 -0.030 0.000 1.029 263 N CA 0.662 53.720 53.050 0.013 0.000 0.886 263 N CB 0.856 39.381 38.487 0.063 0.000 1.057 263 N HN 0.047 nan 8.380 nan 0.000 0.437 264 G N -0.385 108.346 108.800 -0.116 0.000 2.606 264 G HA2 0.472 4.431 3.960 -0.001 0.000 0.300 264 G HA3 0.472 4.431 3.960 -0.001 0.000 0.300 264 G C -1.951 172.610 174.900 -0.564 0.000 1.360 264 G CA -0.651 44.264 45.100 -0.308 0.000 0.783 264 G HN -0.006 nan 8.290 nan 0.000 0.484 265 K N -0.146 119.828 120.400 -0.710 0.000 2.507 265 K HA 0.607 4.927 4.320 -0.001 0.000 0.251 265 K C -1.874 174.343 176.600 -0.638 0.000 0.943 265 K CA -0.754 55.194 56.287 -0.565 0.000 0.794 265 K CB 1.600 33.971 32.500 -0.215 0.000 1.188 265 K HN 0.459 nan 8.250 nan 0.000 0.428 266 Y N 1.578 121.950 120.300 0.120 0.000 2.341 266 Y HA 0.309 4.858 4.550 -0.001 0.000 0.338 266 Y C 0.288 176.435 175.900 0.412 0.000 0.965 266 Y CA -0.817 57.377 58.100 0.156 0.000 1.108 266 Y CB 2.047 40.523 38.460 0.026 0.000 1.180 266 Y HN 0.581 nan 8.280 nan 0.000 0.458 267 T N 0.557 115.468 114.554 0.595 0.000 2.912 267 T HA 0.737 5.087 4.350 -0.001 0.000 0.288 267 T C -1.302 173.723 174.700 0.542 0.000 1.030 267 T CA -0.843 61.568 62.100 0.519 0.000 1.020 267 T CB 1.849 70.923 68.868 0.343 0.000 1.056 267 T HN 0.441 nan 8.240 nan 0.000 0.480 268 L N 2.951 124.508 121.223 0.558 0.000 2.492 268 L HA 0.383 4.722 4.340 -0.001 0.000 0.258 268 L C -0.163 177.088 176.870 0.636 0.000 1.028 268 L CA -0.429 54.726 54.840 0.524 0.000 0.900 268 L CB 1.126 43.516 42.059 0.552 0.000 1.191 268 L HN 0.824 nan 8.230 nan 0.000 0.459 269 E N 3.848 124.372 120.200 0.541 0.000 2.369 269 E HA 0.335 4.685 4.350 -0.001 0.000 0.255 269 E C -2.233 174.478 176.600 0.185 0.000 1.172 269 E CA -1.879 54.770 56.400 0.415 0.000 0.932 269 E CB -0.200 29.664 29.700 0.274 0.000 1.040 269 E HN 0.247 nan 8.360 nan 0.000 0.454 270 P HA -0.304 nan 4.420 nan 0.000 0.219 270 P C 1.314 178.262 177.300 -0.586 0.000 1.161 270 P CA 2.689 65.351 63.100 -0.730 0.000 0.909 270 P CB -0.058 31.455 31.700 -0.310 0.000 0.793 271 E N -1.759 118.233 120.200 -0.346 0.000 2.333 271 E HA -0.247 4.102 4.350 -0.001 0.000 0.200 271 E C 1.171 177.493 176.600 -0.465 0.000 1.010 271 E CA 1.301 57.460 56.400 -0.402 0.000 0.841 271 E CB -0.901 28.536 29.700 -0.439 0.000 0.757 271 E HN 0.336 nan 8.360 nan 0.000 0.508 272 Y N -0.458 119.773 120.300 -0.115 0.000 2.503 272 Y HA 0.037 4.586 4.550 -0.001 0.000 0.277 272 Y C 1.323 177.253 175.900 0.049 0.000 1.102 272 Y CA 0.621 58.712 58.100 -0.015 0.000 1.261 272 Y CB 0.143 38.633 38.460 0.052 0.000 1.096 272 Y HN 0.294 nan 8.280 nan 0.000 0.546 273 Y N -1.940 118.462 120.300 0.171 0.000 2.531 273 Y HA 0.537 5.087 4.550 -0.001 0.000 0.249 273 Y C -0.501 175.447 175.900 0.080 0.000 1.168 273 Y CA -1.120 57.050 58.100 0.117 0.000 1.226 273 Y CB -0.582 37.941 38.460 0.106 0.000 1.177 273 Y HN -0.207 nan 8.280 nan 0.000 0.527 274 L N 2.141 123.287 121.223 -0.128 0.000 2.322 274 L HA 0.478 4.817 4.340 -0.001 0.000 0.279 274 L C -0.425 176.378 176.870 -0.112 0.000 1.036 274 L CA -0.862 53.910 54.840 -0.112 0.000 0.807 274 L CB 1.677 43.574 42.059 -0.271 0.000 1.226 274 L HN 0.091 nan 8.230 nan 0.000 0.433 275 Q N 2.267 122.029 119.800 -0.063 0.000 2.325 275 Q HA 0.328 4.668 4.340 -0.001 0.000 0.270 275 Q C -0.861 175.095 176.000 -0.073 0.000 1.020 275 Q CA -0.718 55.056 55.803 -0.049 0.000 0.785 275 Q CB 2.041 30.811 28.738 0.054 0.000 1.259 275 Q HN 0.433 nan 8.270 nan 0.000 0.452 276 H N 2.652 121.737 119.070 0.024 0.000 2.848 276 H HA 0.055 4.611 4.556 -0.001 0.000 0.341 276 H C 0.182 175.534 175.328 0.040 0.000 1.060 276 H CA 0.358 56.420 56.048 0.022 0.000 1.444 276 H CB 1.073 30.836 29.762 0.002 0.000 1.446 276 H HN 0.411 nan 8.280 nan 0.000 0.583 277 I N 3.209 123.886 120.570 0.177 0.000 3.083 277 I HA 0.029 4.199 4.170 -0.001 0.000 0.336 277 I C 1.410 177.596 176.117 0.115 0.000 1.497 277 I CA -0.030 61.354 61.300 0.141 0.000 0.936 277 I CB -0.039 38.067 38.000 0.177 0.000 1.671 277 I HN 0.493 nan 8.210 nan 0.000 0.535 278 E N 0.690 120.954 120.200 0.106 0.000 2.187 278 E HA -0.275 4.075 4.350 -0.001 0.000 0.199 278 E C 1.166 177.792 176.600 0.043 0.000 1.004 278 E CA 2.244 58.681 56.400 0.061 0.000 0.813 278 E CB 0.103 29.814 29.700 0.019 0.000 0.736 278 E HN 0.626 nan 8.360 nan 0.000 0.468 279 D N -1.109 119.317 120.400 0.043 0.000 2.178 279 D HA -0.123 4.516 4.640 -0.001 0.000 0.201 279 D C 1.846 178.172 176.300 0.043 0.000 0.980 279 D CA 1.163 55.182 54.000 0.032 0.000 0.842 279 D CB 0.014 40.828 40.800 0.024 0.000 0.948 279 D HN 0.109 nan 8.370 nan 0.000 0.472 280 V N -0.375 119.578 119.914 0.066 0.000 2.323 280 V HA 0.175 4.294 4.120 -0.001 0.000 0.244 280 V C 1.249 177.379 176.094 0.060 0.000 1.041 280 V CA 1.449 63.798 62.300 0.081 0.000 1.025 280 V CB -0.248 31.657 31.823 0.138 0.000 0.656 280 V HN 0.319 nan 8.190 nan 0.000 0.451 281 G N -0.145 108.689 108.800 0.055 0.000 2.755 281 G HA2 0.497 4.456 3.960 -0.001 0.000 0.297 281 G HA3 0.497 4.456 3.960 -0.001 0.000 0.297 281 G C -3.347 171.575 174.900 0.037 0.000 1.441 281 G CA -0.908 44.215 45.100 0.038 0.000 0.964 281 G HN -0.043 nan 8.290 nan 0.000 0.540 282 P HA 0.190 nan 4.420 nan 0.000 0.264 282 P C 1.097 178.415 177.300 0.030 0.000 1.193 282 P CA 1.583 64.696 63.100 0.022 0.000 0.763 282 P CB 1.043 32.750 31.700 0.012 0.000 0.810 283 G N 1.439 110.262 108.800 0.039 0.000 2.203 283 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.263 283 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.263 283 G C -0.212 174.731 174.900 0.072 0.000 1.012 283 G CA -0.211 44.923 45.100 0.056 0.000 0.749 283 G HN 0.468 nan 8.290 nan 0.000 0.512 284 L N -0.114 121.157 121.223 0.081 0.000 2.325 284 L HA 0.782 5.121 4.340 -0.001 0.000 0.279 284 L C 0.534 177.457 176.870 0.088 0.000 1.054 284 L CA -0.770 54.110 54.840 0.067 0.000 0.804 284 L CB 1.497 43.587 42.059 0.051 0.000 1.200 284 L HN 0.247 nan 8.230 nan 0.000 0.436 285 c N 3.695 122.319 118.600 0.040 0.000 2.971 285 c HA 0.784 5.354 4.570 -0.001 0.000 0.310 285 c C -0.085 174.030 174.090 0.041 0.000 1.285 285 c CA -0.977 55.359 56.329 0.012 0.000 1.593 285 c CB 1.937 44.401 42.510 -0.076 0.000 2.076 285 c HN 0.852 nan 8.230 nan 0.000 0.472 286 M N 1.097 120.749 119.600 0.087 0.000 2.535 286 M HA 0.551 5.030 4.480 -0.001 0.000 0.314 286 M C -0.427 175.994 176.300 0.201 0.000 1.153 286 M CA -0.460 54.937 55.300 0.162 0.000 0.924 286 M CB 1.063 33.848 32.600 0.310 0.000 1.710 286 M HN 0.525 nan 8.290 nan 0.000 0.451 287 L N 0.986 122.373 121.223 0.272 0.000 2.362 287 L HA -0.059 4.281 4.340 -0.001 0.000 0.219 287 L C 0.737 177.800 176.870 0.322 0.000 1.134 287 L CA 0.492 55.528 54.840 0.325 0.000 0.807 287 L CB -0.768 41.440 42.059 0.247 0.000 0.927 287 L HN 1.100 nan 8.230 nan 0.000 0.447 288 N N 0.782 119.651 118.700 0.282 0.000 2.716 288 N HA -0.233 4.506 4.740 -0.001 0.000 0.250 288 N C -0.663 174.961 175.510 0.191 0.000 1.033 288 N CA 0.679 53.866 53.050 0.227 0.000 0.727 288 N CB -1.089 37.517 38.487 0.198 0.000 0.950 288 N HN 0.373 nan 8.380 nan 0.000 0.541 289 I N -0.154 120.528 120.570 0.187 0.000 2.828 289 I HA 0.516 4.686 4.170 -0.001 0.000 0.302 289 I C -0.118 176.089 176.117 0.149 0.000 1.101 289 I CA -0.974 60.389 61.300 0.105 0.000 1.031 289 I CB 1.968 39.979 38.000 0.019 0.000 1.231 289 I HN -0.127 nan 8.210 nan 0.000 0.427 290 I N 2.223 122.861 120.570 0.114 0.000 2.656 290 I HA 0.355 4.525 4.170 -0.001 0.000 0.292 290 I C 0.119 176.283 176.117 0.079 0.000 1.144 290 I CA -0.299 61.087 61.300 0.144 0.000 1.038 290 I CB 2.019 40.099 38.000 0.133 0.000 1.244 290 I HN 0.648 nan 8.210 nan 0.000 0.420 291 G N 5.806 114.663 108.800 0.094 0.000 2.355 291 G HA2 0.512 4.471 3.960 -0.001 0.000 0.276 291 G HA3 0.512 4.471 3.960 -0.001 0.000 0.276 291 G C -1.240 173.652 174.900 -0.013 0.000 1.198 291 G CA -0.099 45.022 45.100 0.034 0.000 0.876 291 G HN 0.357 nan 8.290 nan 0.000 0.478 292 L N 2.526 123.701 121.223 -0.079 0.000 2.580 292 L HA 0.392 4.732 4.340 -0.001 0.000 0.266 292 L C -1.495 175.176 176.870 -0.332 0.000 0.955 292 L CA -0.772 53.941 54.840 -0.210 0.000 0.886 292 L CB 2.219 44.188 42.059 -0.150 0.000 1.263 292 L HN 0.413 nan 8.230 nan 0.000 0.406 293 D N 4.978 125.141 120.400 -0.394 0.000 2.280 293 D HA 0.445 5.085 4.640 -0.001 0.000 0.236 293 D C -0.539 175.478 176.300 -0.473 0.000 1.082 293 D CA 0.267 54.087 54.000 -0.301 0.000 0.834 293 D CB 1.190 41.905 40.800 -0.142 0.000 1.100 293 D HN 0.170 nan 8.370 nan 0.000 0.486 294 F N 1.024 120.952 119.950 -0.037 0.000 2.585 294 F HA 0.316 4.843 4.527 -0.001 0.000 0.350 294 F C -0.967 174.822 175.800 -0.018 0.000 1.074 294 F CA -1.875 56.106 58.000 -0.031 0.000 1.032 294 F CB 0.084 39.052 39.000 -0.053 0.000 1.330 294 F HN 0.133 nan 8.300 nan 0.000 0.495 295 P HA -0.105 nan 4.420 nan 0.000 0.216 295 P C -0.420 176.938 177.300 0.096 0.000 1.153 295 P CA 1.212 64.375 63.100 0.104 0.000 0.858 295 P CB 0.095 31.846 31.700 0.085 0.000 0.789 296 V N 0.411 120.391 119.914 0.111 0.000 2.417 296 V HA 0.263 4.382 4.120 -0.001 0.000 0.291 296 V C -2.341 173.820 176.094 0.111 0.000 1.024 296 V CA -2.248 60.105 62.300 0.087 0.000 0.861 296 V CB 1.260 33.118 31.823 0.059 0.000 0.985 296 V HN -0.088 nan 8.190 nan 0.000 0.436 297 P HA 0.013 nan 4.420 nan 0.000 0.253 297 P C -0.358 177.005 177.300 0.106 0.000 1.159 297 P CA 0.908 64.069 63.100 0.102 0.000 0.779 297 P CB -0.030 31.732 31.700 0.104 0.000 0.745 298 T N 3.805 118.424 114.554 0.109 0.000 2.893 298 T HA 0.551 4.901 4.350 -0.001 0.000 0.291 298 T C -0.658 174.040 174.700 -0.003 0.000 1.028 298 T CA -0.238 61.890 62.100 0.047 0.000 0.995 298 T CB 0.787 69.543 68.868 -0.186 0.000 1.051 298 T HN -0.031 nan 8.240 nan 0.000 0.470 299 F N 1.718 121.636 119.950 -0.054 0.000 2.444 299 F HA 0.576 5.103 4.527 -0.001 0.000 0.342 299 F C 0.054 175.775 175.800 -0.132 0.000 1.121 299 F CA -0.980 56.992 58.000 -0.047 0.000 0.997 299 F CB 1.151 40.144 39.000 -0.011 0.000 1.130 299 F HN 0.336 nan 8.300 nan 0.000 0.454 300 I N 5.537 126.136 120.570 0.050 0.000 2.307 300 I HA 0.231 4.401 4.170 -0.001 0.000 0.289 300 I C -0.732 175.351 176.117 -0.056 0.000 1.021 300 I CA -0.462 60.819 61.300 -0.032 0.000 1.224 300 I CB 0.923 38.927 38.000 0.006 0.000 1.376 300 I HN 0.352 nan 8.210 nan 0.000 0.470 301 L N 7.200 128.314 121.223 -0.180 0.000 2.302 301 L HA 0.394 4.734 4.340 -0.001 0.000 0.285 301 L C 0.940 177.778 176.870 -0.055 0.000 1.090 301 L CA -0.250 54.418 54.840 -0.287 0.000 0.866 301 L CB 0.236 41.805 42.059 -0.816 0.000 1.244 301 L HN 0.654 nan 8.230 nan 0.000 0.435 302 G N 0.864 109.683 108.800 0.033 0.000 2.606 302 G HA2 0.104 4.063 3.960 -0.001 0.000 0.262 302 G HA3 0.104 4.063 3.960 -0.001 0.000 0.262 302 G C 0.457 175.437 174.900 0.133 0.000 1.394 302 G CA -0.290 44.860 45.100 0.083 0.000 1.044 302 G HN 0.509 nan 8.290 nan 0.000 0.553 303 D N 0.450 120.918 120.400 0.114 0.000 2.200 303 D HA -0.146 4.493 4.640 -0.001 0.000 0.192 303 D C -0.051 176.324 176.300 0.126 0.000 1.008 303 D CA 1.718 55.797 54.000 0.130 0.000 0.872 303 D CB -1.240 39.640 40.800 0.133 0.000 0.923 303 D HN 0.119 nan 8.370 nan 0.000 0.447 304 P HA -0.142 nan 4.420 nan 0.000 0.216 304 P C 1.527 178.926 177.300 0.165 0.000 1.153 304 P CA 0.833 64.032 63.100 0.164 0.000 0.858 304 P CB -0.147 31.661 31.700 0.180 0.000 0.789 305 F N -0.531 119.430 119.950 0.017 0.000 2.128 305 F HA -0.045 4.482 4.527 -0.001 0.000 0.295 305 F C 2.106 177.919 175.800 0.021 0.000 1.100 305 F CA 1.433 59.438 58.000 0.009 0.000 1.260 305 F CB -0.641 38.336 39.000 -0.038 0.000 1.009 305 F HN -0.264 nan 8.300 nan 0.000 0.476 306 M N -0.372 119.300 119.600 0.120 0.000 2.460 306 M HA -0.130 4.349 4.480 -0.001 0.000 0.263 306 M C 2.138 178.389 176.300 -0.081 0.000 1.071 306 M CA 1.156 56.460 55.300 0.007 0.000 1.096 306 M CB -0.357 32.284 32.600 0.068 0.000 1.408 306 M HN 0.085 nan 8.290 nan 0.000 0.463 307 R N 0.785 121.242 120.500 -0.071 0.000 2.115 307 R HA -0.082 4.257 4.340 -0.001 0.000 0.226 307 R C 2.176 178.406 176.300 -0.117 0.000 1.100 307 R CA 1.190 57.250 56.100 -0.067 0.000 0.980 307 R CB 0.093 30.406 30.300 0.023 0.000 0.875 307 R HN 0.214 nan 8.270 nan 0.000 0.445 308 K N -1.193 119.008 120.400 -0.330 0.000 2.166 308 K HA -0.009 4.311 4.320 -0.001 0.000 0.201 308 K C -0.560 175.643 176.600 -0.661 0.000 1.052 308 K CA 0.556 56.449 56.287 -0.656 0.000 0.969 308 K CB 0.364 31.996 32.500 -1.446 0.000 0.761 308 K HN 0.021 nan 8.250 nan 0.000 0.459 309 Y N 0.214 120.267 120.300 -0.411 0.000 2.328 309 Y HA 0.225 4.775 4.550 -0.001 0.000 0.337 309 Y C -0.395 175.427 175.900 -0.129 0.000 0.966 309 Y CA -1.615 56.282 58.100 -0.338 0.000 1.136 309 Y CB 0.834 38.855 38.460 -0.730 0.000 1.170 309 Y HN -0.069 nan 8.280 nan 0.000 0.470 310 F N 4.173 124.175 119.950 0.086 0.000 2.529 310 F HA 0.385 4.911 4.527 -0.000 0.000 0.365 310 F C 0.338 176.129 175.800 -0.014 0.000 1.102 310 F CA -0.283 57.784 58.000 0.112 0.000 1.271 310 F CB 0.504 39.620 39.000 0.193 0.000 1.120 310 F HN 0.506 nan 8.300 nan 0.000 0.579 311 T N 3.864 117.979 114.554 -0.732 0.000 2.863 311 T HA 0.723 5.073 4.350 -0.001 0.000 0.285 311 T C -1.049 173.150 174.700 -0.835 0.000 1.009 311 T CA -0.902 60.806 62.100 -0.653 0.000 0.989 311 T CB 1.384 70.089 68.868 -0.271 0.000 1.004 311 T HN 0.465 nan 8.240 nan 0.000 0.455 312 V N 2.947 122.355 119.914 -0.844 0.000 2.495 312 V HA 0.546 4.666 4.120 -0.001 0.000 0.298 312 V C -1.136 174.406 176.094 -0.919 0.000 1.031 312 V CA -0.876 61.041 62.300 -0.638 0.000 0.871 312 V CB 1.028 32.620 31.823 -0.386 0.000 0.988 312 V HN 0.883 nan 8.190 nan 0.000 0.432 313 F N 2.563 121.935 119.950 -0.963 0.000 2.311 313 F HA 0.400 4.927 4.527 -0.001 0.000 0.371 313 F C 0.340 175.555 175.800 -0.974 0.000 1.083 313 F CA -0.826 56.246 58.000 -1.547 0.000 1.113 313 F CB 1.006 38.238 39.000 -2.947 0.000 1.349 313 F HN 0.410 nan 8.300 nan 0.000 0.470 314 D N 2.752 123.041 120.400 -0.186 0.000 2.396 314 D HA 0.084 4.723 4.640 -0.001 0.000 0.225 314 D C 0.498 177.043 176.300 0.407 0.000 1.121 314 D CA -0.004 54.076 54.000 0.133 0.000 0.853 314 D CB 0.630 41.527 40.800 0.162 0.000 1.043 314 D HN 0.490 nan 8.370 nan 0.000 0.500 315 Y N 1.790 122.275 120.300 0.310 0.000 2.220 315 Y HA -0.121 4.428 4.550 -0.001 0.000 0.291 315 Y C 2.103 178.039 175.900 0.060 0.000 1.129 315 Y CA 0.614 58.755 58.100 0.068 0.000 1.161 315 Y CB 0.375 38.716 38.460 -0.199 0.000 0.997 315 Y HN 0.387 nan 8.280 nan 0.000 0.522 316 D N -0.212 120.356 120.400 0.279 0.000 2.144 316 D HA -0.144 4.496 4.640 -0.001 0.000 0.199 316 D C 1.009 177.526 176.300 0.363 0.000 0.984 316 D CA 1.150 55.304 54.000 0.257 0.000 0.834 316 D CB -0.263 40.642 40.800 0.176 0.000 0.955 316 D HN 0.379 nan 8.370 nan 0.000 0.465 317 N N 0.252 119.135 118.700 0.306 0.000 2.280 317 N HA -0.041 4.698 4.740 -0.001 0.000 0.192 317 N C -0.408 175.341 175.510 0.398 0.000 1.109 317 N CA 0.011 53.226 53.050 0.276 0.000 0.855 317 N CB 0.006 38.540 38.487 0.077 0.000 0.974 317 N HN 0.375 nan 8.380 nan 0.000 0.482 318 H N 0.159 119.399 119.070 0.284 0.000 2.592 318 H HA -0.148 4.408 4.556 -0.001 0.000 0.323 318 H C -0.180 175.261 175.328 0.188 0.000 1.117 318 H CA 0.805 57.008 56.048 0.257 0.000 1.120 318 H CB -1.642 28.153 29.762 0.055 0.000 1.561 318 H HN 0.370 nan 8.280 nan 0.000 0.409 319 S N -1.530 114.403 115.700 0.390 0.000 2.625 319 S HA 0.703 5.173 4.470 -0.001 0.000 0.271 319 S C -0.507 174.273 174.600 0.301 0.000 1.161 319 S CA -0.876 57.503 58.200 0.299 0.000 0.820 319 S CB 3.194 66.530 63.200 0.226 0.000 1.137 319 S HN 0.083 nan 8.310 nan 0.000 0.470 320 V N 0.892 120.882 119.914 0.126 0.000 2.495 320 V HA 0.782 4.901 4.120 -0.001 0.000 0.298 320 V C 0.690 176.604 176.094 -0.300 0.000 1.031 320 V CA -0.125 62.051 62.300 -0.207 0.000 0.871 320 V CB 1.490 33.132 31.823 -0.302 0.000 0.988 320 V HN 1.217 nan 8.190 nan 0.000 0.432 321 G N 4.518 112.981 108.800 -0.561 0.000 2.356 321 G HA2 0.750 4.710 3.960 -0.001 0.000 0.322 321 G HA3 0.750 4.710 3.960 -0.001 0.000 0.322 321 G C -0.925 173.563 174.900 -0.687 0.000 1.125 321 G CA -0.419 44.139 45.100 -0.904 0.000 0.885 321 G HN 0.607 nan 8.290 nan 0.000 0.467 322 I N 1.284 121.508 120.570 -0.577 0.000 2.466 322 I HA 0.661 4.830 4.170 -0.001 0.000 0.289 322 I C 0.060 176.032 176.117 -0.242 0.000 1.026 322 I CA -0.713 60.311 61.300 -0.460 0.000 1.078 322 I CB 2.230 39.799 38.000 -0.719 0.000 1.249 322 I HN 0.640 nan 8.210 nan 0.000 0.429 323 A N 5.052 127.839 122.820 -0.056 0.000 2.587 323 A HA 0.713 5.032 4.320 -0.001 0.000 0.293 323 A C -1.439 176.363 177.584 0.363 0.000 1.087 323 A CA -0.643 51.478 52.037 0.140 0.000 0.692 323 A CB 1.589 20.607 19.000 0.030 0.000 1.291 323 A HN 0.597 nan 8.150 nan 0.000 0.407 324 L N 1.877 123.323 121.223 0.370 0.000 2.477 324 L HA 0.498 4.837 4.340 -0.001 0.000 0.272 324 L C 0.855 177.874 176.870 0.249 0.000 1.157 324 L CA 0.712 55.716 54.840 0.272 0.000 0.889 324 L CB 0.258 42.430 42.059 0.189 0.000 1.158 324 L HN 0.990 nan 8.230 nan 0.000 0.473 325 A N 5.636 128.581 122.820 0.208 0.000 2.445 325 A HA 0.245 4.565 4.320 -0.001 0.000 0.242 325 A C 0.262 177.989 177.584 0.239 0.000 1.075 325 A CA -0.449 51.775 52.037 0.312 0.000 0.777 325 A CB 0.071 19.265 19.000 0.323 0.000 1.013 325 A HN 0.650 nan 8.150 nan 0.000 0.493 326 K N 1.499 122.054 120.400 0.258 0.000 2.401 326 K HA 0.055 4.374 4.320 -0.001 0.000 0.278 326 K C 0.933 177.655 176.600 0.202 0.000 1.018 326 K CA 0.054 56.428 56.287 0.146 0.000 0.981 326 K CB 0.934 33.444 32.500 0.017 0.000 0.933 326 K HN 0.725 nan 8.250 nan 0.000 0.477 327 K N 1.250 121.735 120.400 0.141 0.000 2.097 327 K HA -0.098 4.222 4.320 -0.001 0.000 0.206 327 K C 0.734 177.456 176.600 0.202 0.000 1.049 327 K CA 1.102 57.489 56.287 0.167 0.000 0.933 327 K CB 0.092 32.661 32.500 0.116 0.000 0.717 327 K HN 0.455 nan 8.250 nan 0.000 0.442 328 N N -0.558 118.214 118.700 0.120 0.000 2.416 328 N HA 0.325 5.065 4.740 -0.001 0.000 0.276 328 N C -1.133 174.386 175.510 0.015 0.000 1.261 328 N CA -0.507 52.602 53.050 0.097 0.000 0.790 328 N CB 1.925 40.482 38.487 0.117 0.000 1.554 328 N HN -0.133 nan 8.380 nan 0.000 0.481 329 L N 0.000 121.231 121.223 0.013 0.000 2.949 329 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 329 L CA 0.000 54.827 54.840 -0.021 0.000 0.813 329 L CB 0.000 42.090 42.059 0.052 0.000 0.961 329 L HN 0.000 nan 8.230 nan 0.000 0.502