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 3hn6_1_D DATA FIRST_RESID -2 DATA SEQUENCE PGSMRLIIRP TYEDISKWAA NHVAQKINEF SPTKENPFIL GLPTGSSPIG DATA SEQUENCE MYKNLIELNK NKKISFQNVI TFNMDEYIGI EENHPESYHS FMWNNFFSHI DATA SEQUENCE DIKKENINIL NGNASNLKKE CEEYEKKIKS FGGIMLFVGG IGPDGHIAFN DATA SEQUENCE EPGSSLTSRT RIKTLTQDTI IANSRFFEGD VNKVPKNALT VGIGTIMDSQ DATA SEQUENCE EVLIIVNGHN KARALKHAIE KGVNHMWTIS ALQLHKNAII VSDKNATYEL DATA SEQUENCE KVGTVEYFND IERKNFNNDL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 P HA 0.000 nan 4.420 nan 0.000 0.216 -2 P C 0.000 177.331 177.300 0.052 0.000 1.155 -2 P CA 0.000 63.133 63.100 0.056 0.000 0.800 -2 P CB 0.000 31.730 31.700 0.051 0.000 0.726 -1 G N 1.359 110.200 108.800 0.067 0.000 2.207 -1 G HA2 0.163 4.290 3.960 0.279 0.000 0.216 -1 G HA3 0.163 4.290 3.960 0.279 0.000 0.216 -1 G C -0.105 174.843 174.900 0.079 0.000 1.053 -1 G CA 0.484 45.624 45.100 0.067 0.000 0.764 -1 G HN 1.247 nan 8.290 nan 0.000 0.495 0 S N -1.482 114.279 115.700 0.101 0.000 2.643 0 S HA 0.760 5.397 4.470 0.279 0.000 0.270 0 S C 0.053 174.751 174.600 0.164 0.000 1.166 0 S CA -0.053 58.229 58.200 0.136 0.000 0.815 0 S CB 1.467 64.756 63.200 0.148 0.000 1.139 0 S HN 1.429 nan 8.310 nan 0.000 0.472 1 M N 1.301 121.018 119.600 0.195 0.000 2.245 1 M HA 0.203 4.850 4.480 0.279 0.000 0.335 1 M C -0.385 176.026 176.300 0.185 0.000 1.155 1 M CA 0.551 55.945 55.300 0.157 0.000 1.055 1 M CB 0.106 32.779 32.600 0.123 0.000 1.670 1 M HN 0.742 nan 8.290 nan 0.000 0.447 2 R N 3.618 124.141 120.500 0.038 0.000 2.637 2 R HA 0.651 5.158 4.340 0.279 0.000 0.291 2 R C -1.517 174.636 176.300 -0.246 0.000 0.963 2 R CA -0.891 55.209 56.100 0.000 0.000 0.901 2 R CB 1.748 32.057 30.300 0.015 0.000 1.160 2 R HN 0.640 nan 8.270 nan 0.000 0.457 3 L N 4.296 125.316 121.223 -0.339 0.000 2.372 3 L HA 0.473 4.980 4.340 0.279 0.000 0.273 3 L C -1.369 175.323 176.870 -0.298 0.000 0.989 3 L CA -0.467 54.100 54.840 -0.456 0.000 0.841 3 L CB 1.418 43.010 42.059 -0.779 0.000 1.225 3 L HN 0.498 nan 8.230 nan 0.000 0.414 4 I N 6.624 126.953 120.570 -0.402 0.000 2.312 4 I HA 0.372 4.710 4.170 0.279 0.000 0.290 4 I C -0.128 175.750 176.117 -0.398 0.000 1.008 4 I CA -0.323 60.679 61.300 -0.496 0.000 1.226 4 I CB 1.104 38.480 38.000 -1.040 0.000 1.371 4 I HN 0.550 nan 8.210 nan 0.000 0.468 5 I N 6.777 127.188 120.570 -0.264 0.000 2.404 5 I HA 0.463 4.800 4.170 0.279 0.000 0.293 5 I C 0.177 176.199 176.117 -0.158 0.000 0.992 5 I CA -0.561 60.632 61.300 -0.179 0.000 1.149 5 I CB 1.284 39.225 38.000 -0.098 0.000 1.315 5 I HN 0.409 nan 8.210 nan 0.000 0.446 6 R N 5.615 126.037 120.500 -0.130 0.000 2.867 6 R HA 0.442 4.949 4.340 0.279 0.000 0.268 6 R C -2.175 174.097 176.300 -0.045 0.000 1.014 6 R CA -2.083 53.966 56.100 -0.084 0.000 0.946 6 R CB 1.046 31.297 30.300 -0.082 0.000 1.208 6 R HN 0.155 nan 8.270 nan 0.000 0.477 7 P HA -0.090 nan 4.420 nan 0.000 0.215 7 P C 0.430 177.727 177.300 -0.004 0.000 1.157 7 P CA 1.540 64.636 63.100 -0.007 0.000 0.863 7 P CB 0.245 31.945 31.700 0.002 0.000 0.787 8 T N -5.785 108.769 114.554 0.001 0.000 2.926 8 T HA 0.269 4.786 4.350 0.279 0.000 0.289 8 T C 0.480 175.205 174.700 0.042 0.000 1.054 8 T CA -0.695 61.420 62.100 0.025 0.000 1.015 8 T CB 0.578 69.466 68.868 0.033 0.000 1.167 8 T HN -0.090 nan 8.240 nan 0.000 0.526 9 Y N 1.085 121.363 120.300 -0.038 0.000 2.256 9 Y HA -0.060 4.659 4.550 0.281 0.000 0.288 9 Y C 2.070 177.961 175.900 -0.014 0.000 1.155 9 Y CA 1.952 60.032 58.100 -0.033 0.000 1.203 9 Y CB -0.369 38.071 38.460 -0.034 0.000 0.980 9 Y HN 0.767 nan 8.280 nan 0.000 0.530 10 E N 0.254 120.390 120.200 -0.106 0.000 2.106 10 E HA -0.152 4.365 4.350 0.279 0.000 0.192 10 E C 1.828 178.350 176.600 -0.130 0.000 0.984 10 E CA 1.456 57.764 56.400 -0.153 0.000 0.806 10 E CB -0.268 29.418 29.700 -0.024 0.000 0.750 10 E HN 0.552 nan 8.360 nan 0.000 0.458 11 D N 0.413 120.771 120.400 -0.069 0.000 2.117 11 D HA -0.112 4.696 4.640 0.279 0.000 0.198 11 D C 2.142 178.436 176.300 -0.011 0.000 0.982 11 D CA 1.128 55.114 54.000 -0.022 0.000 0.828 11 D CB -0.260 40.537 40.800 -0.004 0.000 0.967 11 D HN 0.367 nan 8.370 nan 0.000 0.464 12 I N -0.757 119.769 120.570 -0.073 0.000 2.439 12 I HA -0.138 4.200 4.170 0.279 0.000 0.251 12 I C 2.087 178.169 176.117 -0.059 0.000 1.139 12 I CA 0.857 62.131 61.300 -0.044 0.000 1.438 12 I CB -0.296 37.653 38.000 -0.085 0.000 1.085 12 I HN -0.250 nan 8.210 nan 0.000 0.427 13 S N 1.439 116.987 115.700 -0.254 0.000 2.359 13 S HA -0.232 4.405 4.470 0.279 0.000 0.224 13 S C 2.017 176.547 174.600 -0.116 0.000 1.035 13 S CA 2.106 60.135 58.200 -0.285 0.000 1.018 13 S CB -0.371 62.542 63.200 -0.478 0.000 0.876 13 S HN 0.507 nan 8.310 nan 0.000 0.448 14 K N -0.390 119.968 120.400 -0.070 0.000 2.026 14 K HA -0.167 4.320 4.320 0.279 0.000 0.208 14 K C 1.978 178.594 176.600 0.026 0.000 1.048 14 K CA 1.365 57.641 56.287 -0.019 0.000 0.929 14 K CB -0.294 32.203 32.500 -0.006 0.000 0.713 14 K HN 0.456 nan 8.250 nan 0.000 0.439 15 W N 1.025 122.284 121.300 -0.068 0.000 2.335 15 W HA -0.256 4.565 4.660 0.268 0.000 0.311 15 W C 2.039 178.550 176.519 -0.013 0.000 1.213 15 W CA 2.613 59.936 57.345 -0.037 0.000 1.274 15 W CB -0.352 29.075 29.460 -0.054 0.000 1.148 15 W HN 0.232 nan 8.180 nan 0.000 0.498 16 A N 0.225 123.206 122.820 0.269 0.000 1.898 16 A HA -0.055 4.433 4.320 0.279 0.000 0.216 16 A C 2.039 179.631 177.584 0.014 0.000 1.181 16 A CA 2.401 54.547 52.037 0.183 0.000 0.620 16 A CB -1.551 17.519 19.000 0.116 0.000 0.819 16 A HN 0.374 nan 8.150 nan 0.000 0.442 17 A N 0.456 123.259 122.820 -0.027 0.000 1.883 17 A HA -0.232 4.256 4.320 0.279 0.000 0.217 17 A C 1.892 179.433 177.584 -0.072 0.000 1.186 17 A CA 1.978 53.998 52.037 -0.029 0.000 0.624 17 A CB -0.701 18.289 19.000 -0.017 0.000 0.822 17 A HN 0.538 nan 8.150 nan 0.000 0.444 18 N N -1.070 117.545 118.700 -0.142 0.000 2.223 18 N HA -0.152 4.756 4.740 0.279 0.000 0.185 18 N C 1.572 176.914 175.510 -0.280 0.000 1.016 18 N CA 1.664 54.588 53.050 -0.211 0.000 0.863 18 N CB -0.602 37.731 38.487 -0.257 0.000 0.983 18 N HN 0.793 nan 8.380 nan 0.000 0.429 19 H N 0.325 119.118 119.070 -0.462 0.000 2.357 19 H HA 0.088 4.810 4.556 0.277 0.000 0.301 19 H C 1.875 177.075 175.328 -0.213 0.000 1.082 19 H CA 1.184 56.963 56.048 -0.447 0.000 1.342 19 H CB -0.111 29.301 29.762 -0.583 0.000 1.389 19 H HN -0.105 nan 8.280 nan 0.000 0.511 20 V N 0.659 120.504 119.914 -0.115 0.000 2.295 20 V HA -0.262 4.025 4.120 0.279 0.000 0.246 20 V C 2.708 178.667 176.094 -0.224 0.000 1.049 20 V CA 1.698 63.937 62.300 -0.102 0.000 1.024 20 V CB -1.258 30.586 31.823 0.035 0.000 0.648 20 V HN 0.675 nan 8.190 nan 0.000 0.447 21 A N -0.660 122.051 122.820 -0.182 0.000 1.865 21 A HA -0.356 4.131 4.320 0.279 0.000 0.217 21 A C 2.267 179.694 177.584 -0.262 0.000 1.191 21 A CA 2.426 54.333 52.037 -0.218 0.000 0.623 21 A CB -0.701 18.213 19.000 -0.144 0.000 0.826 21 A HN 0.623 nan 8.150 nan 0.000 0.444 22 Q N -0.596 119.047 119.800 -0.262 0.000 2.045 22 Q HA -0.269 4.238 4.340 0.279 0.000 0.206 22 Q C 1.853 177.695 176.000 -0.263 0.000 0.991 22 Q CA 2.077 57.728 55.803 -0.253 0.000 0.851 22 Q CB -0.117 28.452 28.738 -0.282 0.000 0.911 22 Q HN 0.485 nan 8.270 nan 0.000 0.418 23 K N 0.383 120.577 120.400 -0.343 0.000 2.057 23 K HA -0.110 4.377 4.320 0.279 0.000 0.207 23 K C 2.105 178.498 176.600 -0.345 0.000 1.049 23 K CA 1.210 57.344 56.287 -0.254 0.000 0.931 23 K CB -0.504 31.890 32.500 -0.176 0.000 0.714 23 K HN 0.396 nan 8.250 nan 0.000 0.440 24 I N 1.841 122.014 120.570 -0.661 0.000 2.142 24 I HA -0.282 4.055 4.170 0.279 0.000 0.240 24 I C 1.862 177.803 176.117 -0.293 0.000 1.078 24 I CA 1.112 61.950 61.300 -0.771 0.000 1.343 24 I CB -0.462 37.046 38.000 -0.820 0.000 1.046 24 I HN 0.128 nan 8.210 nan 0.000 0.405 25 N N 0.964 119.514 118.700 -0.249 0.000 2.094 25 N HA -0.213 4.694 4.740 0.279 0.000 0.191 25 N C 1.741 177.203 175.510 -0.079 0.000 1.023 25 N CA 1.495 54.456 53.050 -0.149 0.000 0.857 25 N CB -0.341 38.058 38.487 -0.148 0.000 1.013 25 N HN 0.488 nan 8.380 nan 0.000 0.426 26 E N -0.596 119.570 120.200 -0.056 0.000 2.152 26 E HA -0.074 4.443 4.350 0.279 0.000 0.192 26 E C 1.467 178.103 176.600 0.059 0.000 0.983 26 E CA 0.338 56.734 56.400 -0.006 0.000 0.818 26 E CB -0.133 29.568 29.700 0.000 0.000 0.758 26 E HN 0.305 nan 8.360 nan 0.000 0.467 27 F N 1.868 121.807 119.950 -0.018 0.000 2.259 27 F HA -0.098 4.596 4.527 0.278 0.000 0.298 27 F C 0.423 176.239 175.800 0.027 0.000 1.088 27 F CA 1.100 59.135 58.000 0.059 0.000 1.358 27 F CB 0.246 39.381 39.000 0.225 0.000 1.040 27 F HN -0.097 nan 8.300 nan 0.000 0.505 28 S N 0.277 116.007 115.700 0.050 0.000 3.578 28 S HA -0.132 4.505 4.470 0.279 0.000 0.449 28 S C -2.379 172.205 174.600 -0.026 0.000 0.853 28 S CA 0.017 58.194 58.200 -0.039 0.000 1.348 28 S CB -2.804 60.337 63.200 -0.098 0.000 0.907 28 S HN 0.441 nan 8.310 nan 0.000 0.627 29 P HA 0.472 nan 4.420 nan 0.000 0.274 29 P C 0.416 177.774 177.300 0.098 0.000 1.231 29 P CA 0.005 63.264 63.100 0.265 0.000 0.790 29 P CB 1.197 33.125 31.700 0.381 0.000 0.951 30 T N -2.981 111.629 114.554 0.093 0.000 2.858 30 T HA 0.610 5.128 4.350 0.279 0.000 0.285 30 T C 1.393 176.134 174.700 0.068 0.000 1.052 30 T CA -0.258 61.872 62.100 0.049 0.000 1.009 30 T CB 0.474 69.352 68.868 0.016 0.000 1.241 30 T HN 0.242 nan 8.240 nan 0.000 0.542 31 K N 0.068 120.496 120.400 0.047 0.000 2.147 31 K HA -0.035 4.453 4.320 0.279 0.000 0.205 31 K C 1.856 178.498 176.600 0.070 0.000 1.049 31 K CA 2.109 58.427 56.287 0.052 0.000 0.936 31 K CB -1.241 31.281 32.500 0.038 0.000 0.722 31 K HN 0.845 nan 8.250 nan 0.000 0.446 32 E N 0.371 120.610 120.200 0.065 0.000 2.170 32 E HA 0.034 4.551 4.350 0.279 0.000 0.191 32 E C 0.127 176.791 176.600 0.106 0.000 0.981 32 E CA 0.626 57.071 56.400 0.075 0.000 0.830 32 E CB 0.433 30.163 29.700 0.050 0.000 0.775 32 E HN 0.405 nan 8.360 nan 0.000 0.470 33 N N 1.438 120.209 118.700 0.119 0.000 2.841 33 N HA 0.190 5.097 4.740 0.279 0.000 0.257 33 N C -2.740 172.960 175.510 0.317 0.000 1.396 33 N CA -1.273 51.896 53.050 0.198 0.000 0.823 33 N CB 1.314 39.880 38.487 0.133 0.000 1.162 33 N HN 0.054 nan 8.380 nan 0.000 0.503 34 P HA 0.229 nan 4.420 nan 0.000 0.278 34 P C -0.505 176.894 177.300 0.165 0.000 1.258 34 P CA -0.470 62.747 63.100 0.195 0.000 0.811 34 P CB 1.032 32.757 31.700 0.041 0.000 1.063 35 F N 1.964 121.892 119.950 -0.037 0.000 2.410 35 F HA 0.322 5.016 4.527 0.279 0.000 0.348 35 F C -0.030 175.645 175.800 -0.209 0.000 1.106 35 F CA -0.573 57.264 58.000 -0.270 0.000 1.163 35 F CB 0.369 39.255 39.000 -0.191 0.000 1.129 35 F HN 0.048 nan 8.300 nan 0.000 0.516 36 I N 7.737 127.862 120.570 -0.741 0.000 2.321 36 I HA 0.300 4.638 4.170 0.279 0.000 0.291 36 I C -0.891 174.991 176.117 -0.392 0.000 0.998 36 I CA -0.879 60.172 61.300 -0.416 0.000 1.227 36 I CB 0.855 38.669 38.000 -0.311 0.000 1.368 36 I HN 0.439 nan 8.210 nan 0.000 0.466 37 L N 6.006 127.194 121.223 -0.057 0.000 2.376 37 L HA 0.794 5.302 4.340 0.279 0.000 0.275 37 L C 0.059 176.872 176.870 -0.096 0.000 0.987 37 L CA -0.006 54.869 54.840 0.057 0.000 0.828 37 L CB 1.794 44.047 42.059 0.324 0.000 1.249 37 L HN 0.655 nan 8.230 nan 0.000 0.409 38 G N 5.474 114.026 108.800 -0.415 0.000 2.367 38 G HA2 0.635 4.762 3.960 0.279 0.000 0.314 38 G HA3 0.635 4.762 3.960 0.279 0.000 0.314 38 G C -1.178 173.489 174.900 -0.389 0.000 1.130 38 G CA -0.453 43.999 45.100 -1.079 0.000 0.864 38 G HN 0.604 nan 8.290 nan 0.000 0.486 39 L N 2.611 123.812 121.223 -0.037 0.000 2.350 39 L HA 0.630 5.138 4.340 0.279 0.000 0.260 39 L C -2.278 174.778 176.870 0.311 0.000 1.015 39 L CA -2.028 52.944 54.840 0.221 0.000 0.821 39 L CB 3.372 45.588 42.059 0.263 0.000 1.370 39 L HN 0.378 nan 8.230 nan 0.000 0.416 40 P HA 0.492 nan 4.420 nan 0.000 0.290 40 P C -1.257 176.112 177.300 0.115 0.000 1.307 40 P CA -0.480 62.708 63.100 0.145 0.000 0.948 40 P CB 2.221 33.965 31.700 0.074 0.000 1.312 41 T N -3.583 110.936 114.554 -0.058 0.000 2.780 41 T HA 0.772 5.289 4.350 0.279 0.000 0.263 41 T C 0.502 175.010 174.700 -0.319 0.000 0.993 41 T CA -0.133 61.753 62.100 -0.357 0.000 1.010 41 T CB 0.052 68.524 68.868 -0.660 0.000 1.642 41 T HN 0.841 nan 8.240 nan 0.000 0.587 42 G N 0.077 108.537 108.800 -0.566 0.000 2.757 42 G HA2 -0.088 4.039 3.960 0.279 0.000 0.638 42 G HA3 -0.088 4.039 3.960 0.279 0.000 0.638 42 G C 0.661 175.588 174.900 0.044 0.000 1.344 42 G CA 0.490 45.471 45.100 -0.200 0.000 0.855 42 G HN 1.711 nan 8.290 nan 0.000 0.537 43 S N -0.916 114.838 115.700 0.090 0.000 2.461 43 S HA 0.081 4.718 4.470 0.279 0.000 0.228 43 S C 2.402 177.058 174.600 0.094 0.000 1.005 43 S CA 1.678 59.953 58.200 0.124 0.000 0.942 43 S CB -0.113 63.136 63.200 0.081 0.000 0.776 43 S HN 1.310 nan 8.310 nan 0.000 0.514 44 S N 3.325 119.061 115.700 0.061 0.000 2.401 44 S HA -0.097 4.541 4.470 0.279 0.000 0.236 44 S C -0.526 174.157 174.600 0.140 0.000 1.058 44 S CA 2.084 60.345 58.200 0.102 0.000 1.151 44 S CB -1.146 62.074 63.200 0.034 0.000 1.049 44 S HN 0.624 nan 8.310 nan 0.000 0.432 45 P HA 0.181 nan 4.420 nan 0.000 0.249 45 P C 1.184 178.300 177.300 -0.306 0.000 1.229 45 P CA 0.384 63.318 63.100 -0.277 0.000 0.788 45 P CB -0.206 31.179 31.700 -0.524 0.000 1.072 46 I N 0.722 121.328 120.570 0.060 0.000 2.113 46 I HA -0.252 4.085 4.170 0.279 0.000 0.242 46 I C 2.647 178.809 176.117 0.075 0.000 1.064 46 I CA 2.109 63.502 61.300 0.155 0.000 1.320 46 I CB -1.318 36.804 38.000 0.204 0.000 1.028 46 I HN 0.032 nan 8.210 nan 0.000 0.406 47 G N 0.235 109.096 108.800 0.102 0.000 2.440 47 G HA2 -0.325 3.802 3.960 0.279 0.000 0.218 47 G HA3 -0.325 3.802 3.960 0.279 0.000 0.218 47 G C 1.731 176.547 174.900 -0.140 0.000 1.154 47 G CA 0.915 45.976 45.100 -0.065 0.000 0.767 47 G HN 0.339 nan 8.290 nan 0.000 0.552 48 M N -0.825 118.639 119.600 -0.227 0.000 2.108 48 M HA -0.095 4.552 4.480 0.279 0.000 0.261 48 M C 2.394 178.579 176.300 -0.191 0.000 1.066 48 M CA 1.464 56.618 55.300 -0.243 0.000 1.107 48 M CB -0.211 32.182 32.600 -0.344 0.000 1.356 48 M HN 0.285 nan 8.290 nan 0.000 0.406 49 Y N 0.868 121.028 120.300 -0.233 0.000 2.181 49 Y HA -0.193 4.525 4.550 0.280 0.000 0.288 49 Y C 2.375 178.240 175.900 -0.058 0.000 1.146 49 Y CA 1.457 59.345 58.100 -0.354 0.000 1.164 49 Y CB -0.929 37.269 38.460 -0.437 0.000 0.982 49 Y HN 0.257 nan 8.280 nan 0.000 0.515 50 K N -0.109 120.353 120.400 0.104 0.000 2.063 50 K HA -0.175 4.312 4.320 0.279 0.000 0.208 50 K C 1.869 178.506 176.600 0.062 0.000 1.048 50 K CA 1.400 57.724 56.287 0.061 0.000 0.928 50 K CB -0.200 32.315 32.500 0.024 0.000 0.713 50 K HN 0.322 nan 8.250 nan 0.000 0.442 51 N N 0.771 119.494 118.700 0.039 0.000 2.188 51 N HA -0.099 4.809 4.740 0.279 0.000 0.184 51 N C 1.851 177.421 175.510 0.100 0.000 1.018 51 N CA 0.946 54.020 53.050 0.039 0.000 0.858 51 N CB 0.004 38.488 38.487 -0.004 0.000 0.989 51 N HN 0.135 nan 8.380 nan 0.000 0.426 52 L N 0.889 122.213 121.223 0.170 0.000 2.093 52 L HA -0.057 4.450 4.340 0.279 0.000 0.208 52 L C 2.225 179.305 176.870 0.349 0.000 1.085 52 L CA 0.591 55.621 54.840 0.317 0.000 0.755 52 L CB -0.266 42.084 42.059 0.485 0.000 0.904 52 L HN 0.086 nan 8.230 nan 0.000 0.435 53 I N -0.438 120.312 120.570 0.299 0.000 2.127 53 I HA -0.283 4.055 4.170 0.279 0.000 0.241 53 I C 2.602 178.795 176.117 0.127 0.000 1.075 53 I CA 1.226 62.639 61.300 0.189 0.000 1.334 53 I CB -0.384 37.690 38.000 0.124 0.000 1.040 53 I HN 0.275 nan 8.210 nan 0.000 0.405 54 E N 0.825 121.081 120.200 0.093 0.000 2.085 54 E HA -0.211 4.307 4.350 0.279 0.000 0.194 54 E C 2.332 178.973 176.600 0.068 0.000 0.994 54 E CA 1.284 57.721 56.400 0.062 0.000 0.801 54 E CB -0.462 29.261 29.700 0.038 0.000 0.743 54 E HN 0.523 nan 8.360 nan 0.000 0.453 55 L N 1.255 122.530 121.223 0.087 0.000 2.191 55 L HA -0.153 4.355 4.340 0.279 0.000 0.212 55 L C 2.436 179.354 176.870 0.080 0.000 1.103 55 L CA 0.875 55.756 54.840 0.068 0.000 0.769 55 L CB -0.410 41.688 42.059 0.065 0.000 0.908 55 L HN 0.205 nan 8.230 nan 0.000 0.438 56 N N 0.231 119.018 118.700 0.144 0.000 2.135 56 N HA -0.166 4.742 4.740 0.279 0.000 0.186 56 N C 1.744 177.307 175.510 0.088 0.000 1.027 56 N CA 0.824 53.966 53.050 0.154 0.000 0.849 56 N CB 0.191 38.842 38.487 0.273 0.000 1.002 56 N HN 0.297 nan 8.380 nan 0.000 0.425 57 K N 0.481 120.927 120.400 0.077 0.000 2.103 57 K HA -0.078 4.410 4.320 0.279 0.000 0.207 57 K C 0.731 177.351 176.600 0.034 0.000 1.048 57 K CA 0.946 57.264 56.287 0.050 0.000 0.930 57 K CB -0.182 32.345 32.500 0.044 0.000 0.716 57 K HN 0.241 nan 8.250 nan 0.000 0.444 58 N N 0.790 119.509 118.700 0.031 0.000 2.362 58 N HA -0.022 4.886 4.740 0.279 0.000 0.204 58 N C 0.223 175.738 175.510 0.008 0.000 1.166 58 N CA 0.751 53.811 53.050 0.017 0.000 0.831 58 N CB 0.400 38.894 38.487 0.013 0.000 1.008 58 N HN 0.214 nan 8.380 nan 0.000 0.472 59 K N -0.770 119.637 120.400 0.012 0.000 3.069 59 K HA -0.273 4.215 4.320 0.279 0.000 0.267 59 K C 1.105 177.692 176.600 -0.021 0.000 1.082 59 K CA 2.008 58.294 56.287 -0.003 0.000 0.782 59 K CB -2.993 29.504 32.500 -0.005 0.000 1.230 59 K HN 0.644 nan 8.250 nan 0.000 0.488 60 K N -0.470 119.916 120.400 -0.022 0.000 2.374 60 K HA 0.735 5.222 4.320 0.279 0.000 0.196 60 K C 0.727 177.277 176.600 -0.083 0.000 1.023 60 K CA 1.044 57.304 56.287 -0.045 0.000 1.103 60 K CB 0.289 32.769 32.500 -0.034 0.000 0.848 60 K HN 1.338 nan 8.250 nan 0.000 0.528 61 I N -1.089 119.423 120.570 -0.097 0.000 2.828 61 I HA 0.317 4.655 4.170 0.279 0.000 0.295 61 I C -1.808 174.180 176.117 -0.214 0.000 1.459 61 I CA -0.765 60.411 61.300 -0.206 0.000 1.015 61 I CB 2.313 40.135 38.000 -0.297 0.000 1.345 61 I HN 0.040 nan 8.210 nan 0.000 0.449 62 S N 4.372 119.900 115.700 -0.287 0.000 2.513 62 S HA 0.601 5.239 4.470 0.279 0.000 0.299 62 S C -0.450 173.929 174.600 -0.368 0.000 1.087 62 S CA -0.393 57.684 58.200 -0.205 0.000 1.012 62 S CB 1.059 64.205 63.200 -0.090 0.000 1.044 62 S HN 0.454 nan 8.310 nan 0.000 0.485 63 F N 2.384 122.304 119.950 -0.050 0.000 2.639 63 F HA 0.314 5.009 4.527 0.279 0.000 0.300 63 F C 2.193 177.954 175.800 -0.065 0.000 1.109 63 F CA -0.376 57.589 58.000 -0.059 0.000 1.335 63 F CB 0.384 39.327 39.000 -0.094 0.000 1.014 63 F HN 0.515 nan 8.300 nan 0.000 0.537 64 Q N 0.394 120.228 119.800 0.056 0.000 2.119 64 Q HA -0.051 4.456 4.340 0.279 0.000 0.201 64 Q C 0.690 176.701 176.000 0.019 0.000 0.972 64 Q CA 1.138 56.958 55.803 0.028 0.000 0.847 64 Q CB -0.089 28.655 28.738 0.011 0.000 0.903 64 Q HN 0.357 nan 8.270 nan 0.000 0.433 65 N N 0.067 118.780 118.700 0.021 0.000 2.458 65 N HA 0.141 5.049 4.740 0.279 0.000 0.274 65 N C -1.020 174.527 175.510 0.063 0.000 1.242 65 N CA 0.058 53.130 53.050 0.037 0.000 0.904 65 N CB 1.519 40.038 38.487 0.053 0.000 1.206 65 N HN -0.105 nan 8.380 nan 0.000 0.510 66 V N 1.604 121.556 119.914 0.063 0.000 2.495 66 V HA 0.493 4.780 4.120 0.279 0.000 0.298 66 V C 0.147 176.246 176.094 0.008 0.000 1.031 66 V CA -0.666 61.704 62.300 0.116 0.000 0.871 66 V CB 2.383 34.348 31.823 0.236 0.000 0.988 66 V HN 0.077 nan 8.190 nan 0.000 0.432 67 I N 4.576 125.102 120.570 -0.073 0.000 2.354 67 I HA 0.492 4.830 4.170 0.279 0.000 0.292 67 I C 0.313 176.317 176.117 -0.188 0.000 0.989 67 I CA -0.234 60.910 61.300 -0.261 0.000 1.188 67 I CB 2.117 39.793 38.000 -0.539 0.000 1.342 67 I HN 0.712 nan 8.210 nan 0.000 0.457 68 T N 2.385 116.781 114.554 -0.264 0.000 2.888 68 T HA 0.691 5.209 4.350 0.279 0.000 0.284 68 T C -0.796 173.715 174.700 -0.315 0.000 1.017 68 T CA -0.611 61.419 62.100 -0.118 0.000 1.022 68 T CB 1.631 70.528 68.868 0.048 0.000 1.013 68 T HN 0.194 nan 8.240 nan 0.000 0.465 69 F N 1.333 121.241 119.950 -0.071 0.000 2.529 69 F HA 0.480 5.174 4.527 0.279 0.000 0.320 69 F C 0.621 176.487 175.800 0.109 0.000 1.118 69 F CA -0.981 57.021 58.000 0.003 0.000 0.915 69 F CB 2.230 41.135 39.000 -0.159 0.000 1.161 69 F HN 0.580 nan 8.300 nan 0.000 0.445 70 N N 2.915 121.875 118.700 0.433 0.000 2.482 70 N HA 0.350 5.258 4.740 0.279 0.000 0.279 70 N C 0.797 176.541 175.510 0.389 0.000 1.182 70 N CA -0.398 52.853 53.050 0.336 0.000 0.969 70 N CB 1.629 40.242 38.487 0.211 0.000 1.201 70 N HN 0.688 nan 8.380 nan 0.000 0.523 71 M N 0.049 119.813 119.600 0.274 0.000 2.200 71 M HA -0.125 4.522 4.480 0.279 0.000 0.265 71 M C -0.359 175.942 176.300 0.001 0.000 1.066 71 M CA 1.537 56.952 55.300 0.191 0.000 1.127 71 M CB -0.209 32.422 32.600 0.051 0.000 1.379 71 M HN 0.579 nan 8.290 nan 0.000 0.420 72 D N -1.893 118.403 120.400 -0.174 0.000 2.639 72 D HA 0.548 5.356 4.640 0.279 0.000 0.271 72 D C -1.073 174.958 176.300 -0.448 0.000 1.254 72 D CA -0.809 53.009 54.000 -0.304 0.000 0.810 72 D CB 1.203 41.827 40.800 -0.294 0.000 1.351 72 D HN -0.072 nan 8.370 nan 0.000 0.427 73 E N -1.233 118.777 120.200 -0.317 0.000 2.390 73 E HA 0.398 4.915 4.350 0.279 0.000 0.280 73 E C -1.808 174.795 176.600 0.004 0.000 0.992 73 E CA -0.640 55.685 56.400 -0.125 0.000 0.790 73 E CB 1.102 30.867 29.700 0.107 0.000 1.248 73 E HN 0.452 nan 8.360 nan 0.000 0.447 74 Y N 1.772 122.252 120.300 0.300 0.000 2.397 74 Y HA 0.270 4.988 4.550 0.280 0.000 0.335 74 Y C 0.601 176.541 175.900 0.066 0.000 1.213 74 Y CA -0.094 58.095 58.100 0.148 0.000 1.391 74 Y CB 0.621 39.195 38.460 0.190 0.000 1.293 74 Y HN 0.372 nan 8.280 nan 0.000 0.557 75 I N 2.307 122.978 120.570 0.169 0.000 2.396 75 I HA 0.200 4.538 4.170 0.279 0.000 0.289 75 I C 0.860 177.019 176.117 0.070 0.000 1.056 75 I CA 0.417 61.769 61.300 0.086 0.000 1.365 75 I CB 0.603 38.615 38.000 0.021 0.000 1.407 75 I HN 0.959 nan 8.210 nan 0.000 0.509 76 G N 5.691 114.532 108.800 0.068 0.000 2.132 76 G HA2 -0.251 3.876 3.960 0.279 0.000 0.228 76 G HA3 -0.251 3.876 3.960 0.279 0.000 0.228 76 G C -0.202 174.722 174.900 0.041 0.000 1.000 76 G CA -0.403 44.720 45.100 0.039 0.000 0.693 76 G HN 0.559 nan 8.290 nan 0.000 0.515 77 I N 0.948 121.569 120.570 0.085 0.000 2.392 77 I HA 0.658 4.995 4.170 0.279 0.000 0.295 77 I C 0.782 176.970 176.117 0.119 0.000 0.985 77 I CA -0.121 61.228 61.300 0.082 0.000 1.221 77 I CB 0.928 38.977 38.000 0.083 0.000 1.366 77 I HN 0.377 nan 8.210 nan 0.000 0.467 78 E N 5.393 125.675 120.200 0.137 0.000 2.415 78 E HA -0.018 4.499 4.350 0.279 0.000 0.263 78 E C 0.774 177.448 176.600 0.122 0.000 0.995 78 E CA 0.022 56.491 56.400 0.115 0.000 0.915 78 E CB 0.390 30.162 29.700 0.119 0.000 0.951 78 E HN 0.863 nan 8.360 nan 0.000 0.449 79 E N 1.276 121.492 120.200 0.025 0.000 2.130 79 E HA -0.264 4.254 4.350 0.279 0.000 0.196 79 E C 1.442 178.067 176.600 0.041 0.000 0.998 79 E CA 1.944 58.308 56.400 -0.059 0.000 0.806 79 E CB 0.034 29.588 29.700 -0.244 0.000 0.738 79 E HN 0.809 nan 8.360 nan 0.000 0.459 80 N N -0.660 118.064 118.700 0.040 0.000 2.412 80 N HA -0.089 4.818 4.740 0.279 0.000 0.184 80 N C 0.647 176.215 175.510 0.097 0.000 1.101 80 N CA 0.038 53.113 53.050 0.042 0.000 0.881 80 N CB -0.115 38.363 38.487 -0.016 0.000 0.969 80 N HN 0.079 nan 8.380 nan 0.000 0.459 81 H N 2.639 121.740 119.070 0.052 0.000 3.115 81 H HA -0.005 4.718 4.556 0.279 0.000 0.324 81 H C -1.359 174.005 175.328 0.059 0.000 1.007 81 H CA -0.822 55.263 56.048 0.061 0.000 1.385 81 H CB 1.056 30.878 29.762 0.100 0.000 1.351 81 H HN 0.096 nan 8.280 nan 0.000 0.592 82 P HA -0.086 nan 4.420 nan 0.000 0.228 82 P C 0.682 178.087 177.300 0.176 0.000 1.151 82 P CA 0.934 64.092 63.100 0.097 0.000 0.770 82 P CB 0.518 32.194 31.700 -0.040 0.000 0.786 83 E N -0.317 120.112 120.200 0.381 0.000 2.476 83 E HA 0.032 4.550 4.350 0.279 0.000 0.199 83 E C 0.673 177.335 176.600 0.103 0.000 1.021 83 E CA -0.061 56.362 56.400 0.038 0.000 0.907 83 E CB -0.199 29.242 29.700 -0.433 0.000 0.974 83 E HN 0.203 nan 8.360 nan 0.000 0.489 84 S N -0.705 115.132 115.700 0.228 0.000 2.576 84 S HA -0.025 4.613 4.470 0.279 0.000 0.272 84 S C 0.854 175.599 174.600 0.241 0.000 1.352 84 S CA -0.222 58.171 58.200 0.321 0.000 1.021 84 S CB 0.293 63.712 63.200 0.366 0.000 0.887 84 S HN 0.165 nan 8.310 nan 0.000 0.542 85 Y N 0.619 121.090 120.300 0.285 0.000 2.373 85 Y HA -0.020 4.698 4.550 0.279 0.000 0.293 85 Y C 2.517 178.578 175.900 0.269 0.000 1.129 85 Y CA 1.795 60.009 58.100 0.189 0.000 1.226 85 Y CB -0.691 37.785 38.460 0.026 0.000 1.000 85 Y HN 0.804 nan 8.280 nan 0.000 0.549 86 H N -1.081 118.236 119.070 0.412 0.000 2.290 86 H HA -0.166 4.557 4.556 0.280 0.000 0.298 86 H C 2.414 178.028 175.328 0.477 0.000 1.087 86 H CA 2.123 58.439 56.048 0.446 0.000 1.291 86 H CB -0.268 29.697 29.762 0.337 0.000 1.369 86 H HN 0.127 nan 8.280 nan 0.000 0.492 87 S N -0.029 115.948 115.700 0.461 0.000 2.356 87 S HA -0.170 4.468 4.470 0.279 0.000 0.223 87 S C 1.902 176.662 174.600 0.267 0.000 1.032 87 S CA 1.124 59.519 58.200 0.325 0.000 1.005 87 S CB -0.483 62.848 63.200 0.219 0.000 0.867 87 S HN 0.350 nan 8.310 nan 0.000 0.449 88 F N 2.331 122.337 119.950 0.094 0.000 2.063 88 F HA -0.228 4.466 4.527 0.278 0.000 0.298 88 F C 2.183 177.968 175.800 -0.025 0.000 1.109 88 F CA 1.611 59.608 58.000 -0.005 0.000 1.212 88 F CB -0.274 38.675 39.000 -0.086 0.000 0.973 88 F HN 0.109 nan 8.300 nan 0.000 0.480 89 M N -1.233 118.517 119.600 0.250 0.000 2.132 89 M HA -0.196 4.452 4.480 0.279 0.000 0.263 89 M C 2.059 178.137 176.300 -0.370 0.000 1.065 89 M CA 1.434 56.638 55.300 -0.161 0.000 1.122 89 M CB -1.808 30.689 32.600 -0.172 0.000 1.365 89 M HN 0.364 nan 8.290 nan 0.000 0.411 90 W N 1.403 122.704 121.300 0.001 0.000 2.354 90 W HA -0.178 4.650 4.660 0.281 0.000 0.315 90 W C 2.213 178.667 176.519 -0.108 0.000 1.206 90 W CA 1.196 58.557 57.345 0.026 0.000 1.290 90 W CB -0.861 28.653 29.460 0.089 0.000 1.152 90 W HN 0.288 nan 8.180 nan 0.000 0.489 91 N N -0.328 118.431 118.700 0.097 0.000 2.244 91 N HA -0.137 4.770 4.740 0.279 0.000 0.183 91 N C 1.128 176.642 175.510 0.008 0.000 1.016 91 N CA 1.258 54.320 53.050 0.021 0.000 0.866 91 N CB -0.726 37.757 38.487 -0.006 0.000 0.980 91 N HN 0.270 nan 8.380 nan 0.000 0.430 92 N N -1.111 117.458 118.700 -0.218 0.000 2.356 92 N HA 0.044 4.952 4.740 0.279 0.000 0.178 92 N C 0.410 175.870 175.510 -0.083 0.000 1.075 92 N CA 0.318 53.215 53.050 -0.253 0.000 0.889 92 N CB 0.503 38.593 38.487 -0.661 0.000 0.999 92 N HN 0.150 nan 8.380 nan 0.000 0.464 93 F N -0.703 118.990 119.950 -0.429 0.000 1.868 93 F HA 0.244 4.938 4.527 0.279 0.000 0.245 93 F C 1.031 176.581 175.800 -0.417 0.000 1.114 93 F CA -0.278 57.378 58.000 -0.573 0.000 1.261 93 F CB -0.500 37.729 39.000 -1.285 0.000 1.620 93 F HN -0.311 nan 8.300 nan 0.000 0.567 94 F N 1.260 120.812 119.950 -0.663 0.000 2.234 94 F HA -0.031 4.664 4.527 0.279 0.000 0.299 94 F C 2.575 177.980 175.800 -0.657 0.000 1.087 94 F CA 1.443 58.849 58.000 -0.990 0.000 1.340 94 F CB -1.654 36.377 39.000 -1.615 0.000 1.031 94 F HN -0.073 nan 8.300 nan 0.000 0.500 95 S N -1.411 114.157 115.700 -0.219 0.000 2.500 95 S HA -0.154 4.484 4.470 0.279 0.000 0.239 95 S C 1.382 175.730 174.600 -0.421 0.000 0.989 95 S CA 0.990 59.050 58.200 -0.234 0.000 0.951 95 S CB -0.442 62.491 63.200 -0.446 0.000 0.759 95 S HN 0.484 nan 8.310 nan 0.000 0.523 96 H N -0.518 118.470 119.070 -0.138 0.000 2.986 96 H HA 0.378 5.102 4.556 0.279 0.000 0.267 96 H C 0.563 175.794 175.328 -0.161 0.000 1.072 96 H CA -0.028 55.951 56.048 -0.115 0.000 1.202 96 H CB 0.421 30.132 29.762 -0.084 0.000 1.535 96 H HN 0.449 nan 8.280 nan 0.000 0.522 97 I N -0.761 119.680 120.570 -0.215 0.000 2.910 97 I HA 0.267 4.604 4.170 0.279 0.000 0.310 97 I C 0.264 176.305 176.117 -0.127 0.000 1.043 97 I CA -1.141 60.023 61.300 -0.226 0.000 1.053 97 I CB 2.054 39.663 38.000 -0.653 0.000 1.242 97 I HN -0.225 nan 8.210 nan 0.000 0.452 98 D N 3.666 124.069 120.400 0.006 0.000 3.008 98 D HA 0.125 4.933 4.640 0.279 0.000 0.242 98 D C -0.071 176.244 176.300 0.025 0.000 1.222 98 D CA 0.009 54.024 54.000 0.025 0.000 0.883 98 D CB -0.004 40.830 40.800 0.057 0.000 1.110 98 D HN 0.622 nan 8.370 nan 0.000 0.455 99 I N 0.092 120.615 120.570 -0.078 0.000 2.428 99 I HA 0.123 4.461 4.170 0.279 0.000 0.289 99 I C 0.179 176.227 176.117 -0.116 0.000 1.019 99 I CA -0.793 60.434 61.300 -0.122 0.000 1.351 99 I CB 0.820 38.609 38.000 -0.352 0.000 1.412 99 I HN -0.173 nan 8.210 nan 0.000 0.513 100 K N 6.765 127.112 120.400 -0.088 0.000 2.322 100 K HA 0.079 4.566 4.320 0.279 0.000 0.283 100 K C 0.708 177.260 176.600 -0.080 0.000 1.042 100 K CA -0.260 55.994 56.287 -0.055 0.000 0.958 100 K CB 1.176 33.655 32.500 -0.035 0.000 0.984 100 K HN 0.512 nan 8.250 nan 0.000 0.473 101 K N 2.933 123.341 120.400 0.013 0.000 2.209 101 K HA -0.171 4.317 4.320 0.279 0.000 0.204 101 K C 1.456 178.072 176.600 0.026 0.000 1.048 101 K CA 1.554 57.899 56.287 0.098 0.000 0.940 101 K CB 0.286 32.908 32.500 0.203 0.000 0.729 101 K HN 0.609 nan 8.250 nan 0.000 0.451 102 E N -0.173 120.025 120.200 -0.003 0.000 2.481 102 E HA -0.122 4.396 4.350 0.279 0.000 0.195 102 E C 0.545 177.110 176.600 -0.059 0.000 1.047 102 E CA 0.584 56.980 56.400 -0.007 0.000 0.867 102 E CB -0.055 29.652 29.700 0.012 0.000 0.858 102 E HN 0.260 nan 8.360 nan 0.000 0.513 103 N N 0.749 119.376 118.700 -0.122 0.000 2.412 103 N HA 0.163 5.071 4.740 0.279 0.000 0.184 103 N C 0.231 175.545 175.510 -0.326 0.000 1.101 103 N CA 0.188 53.113 53.050 -0.208 0.000 0.881 103 N CB 0.381 38.755 38.487 -0.188 0.000 0.969 103 N HN 0.268 nan 8.380 nan 0.000 0.459 104 I N 1.367 121.748 120.570 -0.315 0.000 2.342 104 I HA 0.118 4.456 4.170 0.279 0.000 0.291 104 I C -0.181 175.787 176.117 -0.249 0.000 1.010 104 I CA -0.253 60.800 61.300 -0.412 0.000 1.308 104 I CB 0.643 38.323 38.000 -0.533 0.000 1.400 104 I HN -0.127 nan 8.210 nan 0.000 0.488 105 N N 8.366 126.879 118.700 -0.312 0.000 2.399 105 N HA 0.584 5.491 4.740 0.279 0.000 0.280 105 N C -1.007 174.579 175.510 0.126 0.000 1.008 105 N CA -0.394 52.553 53.050 -0.171 0.000 0.894 105 N CB 2.591 40.640 38.487 -0.729 0.000 1.273 105 N HN 0.397 nan 8.380 nan 0.000 0.486 106 I N 2.003 122.700 120.570 0.213 0.000 2.647 106 I HA 0.329 4.667 4.170 0.279 0.000 0.295 106 I C -0.019 176.136 176.117 0.064 0.000 1.078 106 I CA -0.899 60.460 61.300 0.098 0.000 1.048 106 I CB 2.308 40.146 38.000 -0.270 0.000 1.239 106 I HN 0.171 nan 8.210 nan 0.000 0.421 107 L N 4.454 125.540 121.223 -0.227 0.000 2.485 107 L HA 0.026 4.533 4.340 0.279 0.000 0.275 107 L C 0.533 177.433 176.870 0.049 0.000 1.207 107 L CA 0.340 55.000 54.840 -0.301 0.000 0.855 107 L CB -0.087 41.691 42.059 -0.468 0.000 1.114 107 L HN 0.525 nan 8.230 nan 0.000 0.485 108 N N 1.657 120.414 118.700 0.095 0.000 2.500 108 N HA 0.171 5.078 4.740 0.279 0.000 0.236 108 N C 0.774 176.345 175.510 0.102 0.000 1.022 108 N CA -0.136 53.013 53.050 0.164 0.000 0.935 108 N CB 1.492 40.060 38.487 0.134 0.000 1.147 108 N HN 0.658 nan 8.380 nan 0.000 0.512 109 G N 2.343 111.219 108.800 0.128 0.000 2.848 109 G HA2 -0.125 4.003 3.960 0.279 0.000 0.208 109 G HA3 -0.125 4.003 3.960 0.279 0.000 0.208 109 G C 0.780 175.723 174.900 0.072 0.000 1.152 109 G CA -0.003 45.152 45.100 0.092 0.000 0.789 109 G HN 0.559 nan 8.290 nan 0.000 0.531 110 N N 0.393 119.133 118.700 0.066 0.000 2.203 110 N HA 0.212 5.120 4.740 0.279 0.000 0.207 110 N C 0.831 176.364 175.510 0.038 0.000 1.130 110 N CA -0.033 53.044 53.050 0.045 0.000 0.861 110 N CB 0.969 39.477 38.487 0.036 0.000 1.005 110 N HN 0.255 nan 8.380 nan 0.000 0.507 111 A N 0.584 123.430 122.820 0.043 0.000 2.407 111 A HA 0.265 4.753 4.320 0.279 0.000 0.248 111 A C 1.465 179.068 177.584 0.031 0.000 1.082 111 A CA -0.147 51.914 52.037 0.040 0.000 0.785 111 A CB 0.412 19.441 19.000 0.049 0.000 1.020 111 A HN 0.288 nan 8.150 nan 0.000 0.489 112 S N 1.541 117.257 115.700 0.028 0.000 2.368 112 S HA -0.115 4.522 4.470 0.279 0.000 0.225 112 S C 0.847 175.459 174.600 0.020 0.000 1.030 112 S CA 1.263 59.476 58.200 0.021 0.000 0.999 112 S CB -0.304 62.908 63.200 0.020 0.000 0.844 112 S HN 0.753 nan 8.310 nan 0.000 0.459 113 N N 0.896 119.611 118.700 0.024 0.000 2.621 113 N HA 0.384 5.292 4.740 0.279 0.000 0.237 113 N C 0.439 175.966 175.510 0.027 0.000 0.997 113 N CA -0.314 52.750 53.050 0.023 0.000 0.918 113 N CB 0.604 39.105 38.487 0.024 0.000 1.122 113 N HN 0.256 nan 8.380 nan 0.000 0.510 114 L N 2.664 123.899 121.223 0.021 0.000 2.017 114 L HA -0.167 4.341 4.340 0.279 0.000 0.208 114 L C 2.730 179.613 176.870 0.021 0.000 1.073 114 L CA 1.731 56.582 54.840 0.019 0.000 0.745 114 L CB -0.598 41.466 42.059 0.008 0.000 0.894 114 L HN 0.538 nan 8.230 nan 0.000 0.432 115 K N 0.833 121.244 120.400 0.019 0.000 2.160 115 K HA -0.217 4.271 4.320 0.279 0.000 0.206 115 K C 2.345 178.966 176.600 0.035 0.000 1.047 115 K CA 2.207 58.507 56.287 0.023 0.000 0.930 115 K CB -1.305 31.205 32.500 0.018 0.000 0.720 115 K HN 0.479 nan 8.250 nan 0.000 0.450 116 K N 0.878 121.301 120.400 0.038 0.000 2.076 116 K HA 0.006 4.494 4.320 0.279 0.000 0.204 116 K C 2.132 178.773 176.600 0.068 0.000 1.051 116 K CA 1.605 57.921 56.287 0.048 0.000 0.949 116 K CB -0.536 31.989 32.500 0.041 0.000 0.726 116 K HN 0.645 nan 8.250 nan 0.000 0.443 117 E N 0.611 120.851 120.200 0.067 0.000 2.114 117 E HA -0.184 4.334 4.350 0.279 0.000 0.199 117 E C 1.950 178.618 176.600 0.114 0.000 1.008 117 E CA 2.083 58.536 56.400 0.088 0.000 0.810 117 E CB -0.967 28.768 29.700 0.059 0.000 0.739 117 E HN 0.597 nan 8.360 nan 0.000 0.456 118 C N 0.496 119.845 119.300 0.081 0.000 2.432 118 C HA -0.054 4.574 4.460 0.279 0.000 0.277 118 C C 2.497 177.571 174.990 0.140 0.000 1.249 118 C CA 0.933 60.011 59.018 0.100 0.000 1.725 118 C CB -1.036 26.738 27.740 0.056 0.000 2.028 118 C HN 0.541 nan 8.230 nan 0.000 0.477 119 E N 0.657 120.917 120.200 0.099 0.000 2.058 119 E HA -0.247 4.271 4.350 0.279 0.000 0.194 119 E C 2.065 178.728 176.600 0.104 0.000 0.997 119 E CA 1.394 57.845 56.400 0.086 0.000 0.801 119 E CB -0.213 29.523 29.700 0.060 0.000 0.746 119 E HN 0.661 nan 8.360 nan 0.000 0.450 120 E N -0.366 119.909 120.200 0.125 0.000 2.110 120 E HA -0.207 4.311 4.350 0.279 0.000 0.193 120 E C 1.806 178.530 176.600 0.206 0.000 0.988 120 E CA 0.865 57.349 56.400 0.140 0.000 0.804 120 E CB -0.103 29.682 29.700 0.141 0.000 0.745 120 E HN 0.264 nan 8.360 nan 0.000 0.458 121 Y N 1.763 122.131 120.300 0.113 0.000 2.200 121 Y HA -0.185 4.532 4.550 0.279 0.000 0.290 121 Y C 2.110 178.069 175.900 0.099 0.000 1.137 121 Y CA 1.325 59.525 58.100 0.167 0.000 1.163 121 Y CB 0.193 38.754 38.460 0.168 0.000 0.988 121 Y HN -0.032 nan 8.280 nan 0.000 0.518 122 E N 0.215 120.514 120.200 0.164 0.000 2.077 122 E HA -0.215 4.302 4.350 0.279 0.000 0.193 122 E C 2.079 178.664 176.600 -0.025 0.000 0.989 122 E CA 1.330 57.752 56.400 0.037 0.000 0.800 122 E CB -0.175 29.564 29.700 0.065 0.000 0.746 122 E HN 0.512 nan 8.360 nan 0.000 0.452 123 K N 0.802 121.209 120.400 0.012 0.000 2.057 123 K HA -0.122 4.365 4.320 0.279 0.000 0.206 123 K C 2.229 178.800 176.600 -0.048 0.000 1.050 123 K CA 0.986 57.264 56.287 -0.015 0.000 0.935 123 K CB -0.055 32.450 32.500 0.009 0.000 0.715 123 K HN -0.088 nan 8.250 nan 0.000 0.439 124 K N 1.326 121.723 120.400 -0.005 0.000 2.057 124 K HA -0.116 4.371 4.320 0.279 0.000 0.207 124 K C 1.946 178.551 176.600 0.009 0.000 1.049 124 K CA 1.201 57.506 56.287 0.031 0.000 0.931 124 K CB -0.054 32.584 32.500 0.230 0.000 0.714 124 K HN 0.040 nan 8.250 nan 0.000 0.440 125 I N 1.192 121.601 120.570 -0.268 0.000 2.163 125 I HA -0.314 4.023 4.170 0.279 0.000 0.243 125 I C 2.783 178.792 176.117 -0.180 0.000 1.085 125 I CA 1.953 62.938 61.300 -0.525 0.000 1.347 125 I CB -0.545 37.046 38.000 -0.681 0.000 1.044 125 I HN 0.286 nan 8.210 nan 0.000 0.408 126 K N 0.651 120.968 120.400 -0.139 0.000 2.148 126 K HA -0.154 4.334 4.320 0.279 0.000 0.204 126 K C 2.151 178.693 176.600 -0.096 0.000 1.050 126 K CA 1.588 57.822 56.287 -0.088 0.000 0.942 126 K CB -1.326 31.134 32.500 -0.067 0.000 0.724 126 K HN 0.587 nan 8.250 nan 0.000 0.446 127 S N -0.128 115.469 115.700 -0.171 0.000 2.400 127 S HA -0.092 4.546 4.470 0.279 0.000 0.232 127 S C 1.758 176.164 174.600 -0.324 0.000 1.025 127 S CA 1.333 59.358 58.200 -0.291 0.000 0.993 127 S CB -0.565 62.375 63.200 -0.434 0.000 0.808 127 S HN 0.472 nan 8.310 nan 0.000 0.478 128 F N 2.077 122.023 119.950 -0.007 0.000 2.797 128 F HA 0.404 5.099 4.527 0.280 0.000 0.302 128 F C 2.051 177.831 175.800 -0.034 0.000 1.130 128 F CA -0.062 57.938 58.000 -0.001 0.000 1.387 128 F CB -0.408 38.614 39.000 0.037 0.000 1.107 128 F HN 0.432 nan 8.300 nan 0.000 0.577 129 G N -0.162 108.679 108.800 0.068 0.000 2.141 129 G HA2 0.133 4.260 3.960 0.279 0.000 0.242 129 G HA3 0.133 4.260 3.960 0.279 0.000 0.242 129 G C 0.575 175.469 174.900 -0.010 0.000 0.982 129 G CA -0.025 45.090 45.100 0.023 0.000 0.662 129 G HN 1.130 nan 8.290 nan 0.000 0.527 130 G N -1.064 107.720 108.800 -0.026 0.000 2.662 130 G HA2 0.201 4.329 3.960 0.279 0.000 0.686 130 G HA3 0.201 4.329 3.960 0.279 0.000 0.686 130 G C -0.221 174.601 174.900 -0.130 0.000 1.271 130 G CA -0.426 44.625 45.100 -0.081 0.000 0.816 130 G HN 1.089 nan 8.290 nan 0.000 0.608 131 I N 1.432 121.912 120.570 -0.150 0.000 2.556 131 I HA 0.145 4.482 4.170 0.279 0.000 0.284 131 I C 1.788 177.795 176.117 -0.184 0.000 1.114 131 I CA 0.236 61.423 61.300 -0.189 0.000 1.418 131 I CB 0.954 38.877 38.000 -0.130 0.000 1.394 131 I HN 0.665 nan 8.210 nan 0.000 0.552 132 M N 5.359 124.739 119.600 -0.367 0.000 2.486 132 M HA 0.091 4.738 4.480 0.279 0.000 0.264 132 M C -0.096 176.098 176.300 -0.177 0.000 1.125 132 M CA 0.863 55.919 55.300 -0.407 0.000 1.144 132 M CB 0.313 32.340 32.600 -0.955 0.000 1.353 132 M HN 0.424 nan 8.290 nan 0.000 0.466 133 L N 0.005 121.164 121.223 -0.107 0.000 2.528 133 L HA 0.503 5.011 4.340 0.279 0.000 0.267 133 L C -2.068 174.867 176.870 0.109 0.000 0.961 133 L CA -0.402 54.509 54.840 0.119 0.000 0.866 133 L CB 1.386 43.625 42.059 0.300 0.000 1.248 133 L HN -0.133 nan 8.230 nan 0.000 0.404 134 F N 4.961 124.949 119.950 0.063 0.000 2.427 134 F HA 0.686 5.380 4.527 0.278 0.000 0.346 134 F C -0.261 175.573 175.800 0.057 0.000 1.120 134 F CA -0.536 57.500 58.000 0.060 0.000 1.033 134 F CB 1.748 40.759 39.000 0.019 0.000 1.126 134 F HN 0.232 nan 8.300 nan 0.000 0.462 135 V N 4.828 124.987 119.914 0.409 0.000 2.427 135 V HA 0.820 5.108 4.120 0.279 0.000 0.286 135 V C 0.315 176.562 176.094 0.255 0.000 1.034 135 V CA -0.392 62.056 62.300 0.246 0.000 0.893 135 V CB 1.030 32.936 31.823 0.137 0.000 0.982 135 V HN 0.901 nan 8.190 nan 0.000 0.452 136 G N 2.273 111.138 108.800 0.110 0.000 2.733 136 G HA2 0.807 4.935 3.960 0.279 0.000 0.288 136 G HA3 0.807 4.935 3.960 0.279 0.000 0.288 136 G C -0.629 174.266 174.900 -0.009 0.000 1.373 136 G CA -0.302 44.819 45.100 0.036 0.000 0.895 136 G HN 1.041 nan 8.290 nan 0.000 0.479 137 G N -1.227 107.556 108.800 -0.028 0.000 2.605 137 G HA2 0.743 4.870 3.960 0.279 0.000 0.296 137 G HA3 0.743 4.870 3.960 0.279 0.000 0.296 137 G C -0.828 174.036 174.900 -0.061 0.000 1.304 137 G CA -0.618 44.459 45.100 -0.037 0.000 0.941 137 G HN 1.238 nan 8.290 nan 0.000 0.475 138 I N -1.567 118.952 120.570 -0.084 0.000 2.846 138 I HA 0.918 5.256 4.170 0.279 0.000 0.307 138 I C 0.444 176.400 176.117 -0.268 0.000 1.053 138 I CA -1.210 59.998 61.300 -0.153 0.000 1.050 138 I CB 2.274 40.215 38.000 -0.099 0.000 1.239 138 I HN 0.675 nan 8.210 nan 0.000 0.439 139 G N 2.011 110.438 108.800 -0.622 0.000 2.528 139 G HA2 0.510 4.637 3.960 0.279 0.000 0.289 139 G HA3 0.510 4.637 3.960 0.279 0.000 0.289 139 G C -1.911 172.819 174.900 -0.283 0.000 1.192 139 G CA -1.450 43.230 45.100 -0.699 0.000 0.921 139 G HN 0.567 nan 8.290 nan 0.000 0.512 140 P HA -0.076 nan 4.420 nan 0.000 0.219 140 P C 0.786 178.112 177.300 0.042 0.000 1.146 140 P CA 1.318 64.414 63.100 -0.006 0.000 0.808 140 P CB 0.174 31.885 31.700 0.018 0.000 0.779 141 D N -1.792 118.572 120.400 -0.060 0.000 2.342 141 D HA 0.151 4.958 4.640 0.279 0.000 0.221 141 D C 1.331 177.495 176.300 -0.226 0.000 1.101 141 D CA 0.137 54.021 54.000 -0.193 0.000 0.837 141 D CB -0.795 39.873 40.800 -0.220 0.000 0.938 141 D HN 0.217 nan 8.370 nan 0.000 0.508 142 G N 0.801 109.599 108.800 -0.004 0.000 2.176 142 G HA2 -0.284 3.844 3.960 0.279 0.000 0.253 142 G HA3 -0.284 3.844 3.960 0.279 0.000 0.253 142 G C 0.174 175.065 174.900 -0.014 0.000 0.979 142 G CA 0.262 45.434 45.100 0.119 0.000 0.641 142 G HN 0.843 nan 8.290 nan 0.000 0.530 143 H N -0.395 118.657 119.070 -0.029 0.000 2.629 143 H HA 0.668 5.391 4.556 0.280 0.000 0.357 143 H C 0.228 175.526 175.328 -0.050 0.000 1.121 143 H CA -0.670 55.348 56.048 -0.051 0.000 1.406 143 H CB 0.977 30.700 29.762 -0.066 0.000 1.456 143 H HN 0.485 nan 8.280 nan 0.000 0.579 144 I N 2.770 123.426 120.570 0.143 0.000 2.389 144 I HA 0.514 4.851 4.170 0.279 0.000 0.288 144 I C 0.338 176.475 176.117 0.033 0.000 0.999 144 I CA 0.234 61.573 61.300 0.066 0.000 1.129 144 I CB 0.322 38.299 38.000 -0.039 0.000 1.288 144 I HN 1.233 nan 8.210 nan 0.000 0.444 145 A N 5.498 128.299 122.820 -0.032 0.000 5.581 145 A HA -0.320 4.167 4.320 0.279 0.000 0.286 145 A C 0.119 177.458 177.584 -0.407 0.000 2.048 145 A CA 1.421 53.285 52.037 -0.287 0.000 0.715 145 A CB -1.452 17.423 19.000 -0.208 0.000 1.192 145 A HN 0.740 nan 8.150 nan 0.000 0.364 146 F N 1.830 121.689 119.950 -0.152 0.000 2.645 146 F HA 0.230 4.925 4.527 0.280 0.000 0.300 146 F C 1.053 176.776 175.800 -0.128 0.000 1.115 146 F CA -0.041 57.852 58.000 -0.180 0.000 1.355 146 F CB -0.022 38.877 39.000 -0.169 0.000 1.026 146 F HN 0.321 nan 8.300 nan 0.000 0.536 147 N N 2.388 121.109 118.700 0.035 0.000 2.605 147 N HA 0.055 4.962 4.740 0.279 0.000 0.258 147 N C 0.071 175.597 175.510 0.026 0.000 1.156 147 N CA 0.184 53.249 53.050 0.025 0.000 1.008 147 N CB 0.198 38.691 38.487 0.011 0.000 1.354 147 N HN 0.429 nan 8.380 nan 0.000 0.509 148 E N 1.474 121.673 120.200 -0.001 0.000 2.312 148 E HA 0.280 4.797 4.350 0.279 0.000 0.259 148 E C -2.235 174.322 176.600 -0.072 0.000 1.122 148 E CA -1.830 54.555 56.400 -0.025 0.000 0.922 148 E CB 0.361 30.029 29.700 -0.053 0.000 1.109 148 E HN 0.192 nan 8.360 nan 0.000 0.442 149 P HA -0.110 nan 4.420 nan 0.000 0.261 149 P C 0.443 177.577 177.300 -0.276 0.000 1.165 149 P CA 1.418 64.360 63.100 -0.264 0.000 0.759 149 P CB 0.231 31.726 31.700 -0.343 0.000 0.772 150 G N 1.697 110.244 108.800 -0.422 0.000 2.176 150 G HA2 -0.244 3.884 3.960 0.279 0.000 0.253 150 G HA3 -0.244 3.884 3.960 0.279 0.000 0.253 150 G C 0.359 175.219 174.900 -0.066 0.000 0.979 150 G CA -0.013 44.850 45.100 -0.395 0.000 0.641 150 G HN 0.578 nan 8.290 nan 0.000 0.530 151 S N 0.429 116.101 115.700 -0.048 0.000 2.549 151 S HA 0.471 5.109 4.470 0.279 0.000 0.283 151 S C 0.834 175.481 174.600 0.078 0.000 1.320 151 S CA 0.604 58.815 58.200 0.018 0.000 1.058 151 S CB 1.464 64.670 63.200 0.009 0.000 0.882 151 S HN 1.033 nan 8.310 nan 0.000 0.498 152 S N 2.342 118.090 115.700 0.079 0.000 2.549 152 S HA 0.099 4.736 4.470 0.279 0.000 0.286 152 S C 1.065 175.707 174.600 0.071 0.000 1.314 152 S CA -0.599 57.651 58.200 0.084 0.000 1.062 152 S CB -0.059 63.173 63.200 0.052 0.000 0.865 152 S HN 0.600 nan 8.310 nan 0.000 0.498 153 L N 3.893 125.162 121.223 0.076 0.000 2.622 153 L HA 0.068 4.575 4.340 0.279 0.000 0.233 153 L C 1.799 178.696 176.870 0.046 0.000 1.156 153 L CA 0.869 55.749 54.840 0.067 0.000 0.866 153 L CB -0.608 41.495 42.059 0.075 0.000 0.980 153 L HN 0.889 nan 8.230 nan 0.000 0.448 154 T N -4.789 109.788 114.554 0.038 0.000 3.288 154 T HA 0.157 4.674 4.350 0.279 0.000 0.293 154 T C 0.595 175.311 174.700 0.026 0.000 1.008 154 T CA -0.263 61.855 62.100 0.029 0.000 0.929 154 T CB -0.090 68.792 68.868 0.024 0.000 1.152 154 T HN 0.156 nan 8.240 nan 0.000 0.517 155 S N 2.171 117.888 115.700 0.028 0.000 2.563 155 S HA 0.466 5.104 4.470 0.279 0.000 0.284 155 S C 0.285 174.900 174.600 0.024 0.000 1.331 155 S CA -0.780 57.435 58.200 0.025 0.000 1.047 155 S CB 0.885 64.100 63.200 0.025 0.000 0.859 155 S HN 0.376 nan 8.310 nan 0.000 0.514 156 R N 0.895 121.411 120.500 0.027 0.000 2.719 156 R HA 0.518 5.025 4.340 0.279 0.000 0.233 156 R C 0.115 176.440 176.300 0.043 0.000 1.257 156 R CA -0.965 55.157 56.100 0.036 0.000 1.109 156 R CB -0.523 29.798 30.300 0.036 0.000 1.447 156 R HN 0.739 nan 8.270 nan 0.000 0.537 157 T N 2.907 117.501 114.554 0.066 0.000 2.928 157 T HA 0.241 4.758 4.350 0.279 0.000 0.305 157 T C 0.540 175.268 174.700 0.047 0.000 1.035 157 T CA 0.238 62.383 62.100 0.076 0.000 1.145 157 T CB 0.123 69.076 68.868 0.142 0.000 0.963 157 T HN 0.503 nan 8.240 nan 0.000 0.545 158 R N 1.552 122.067 120.500 0.025 0.000 2.728 158 R HA 0.405 4.913 4.340 0.279 0.000 0.274 158 R C -1.553 174.740 176.300 -0.012 0.000 1.032 158 R CA -1.030 55.076 56.100 0.010 0.000 0.866 158 R CB 0.692 30.998 30.300 0.010 0.000 1.263 158 R HN 0.451 nan 8.270 nan 0.000 0.475 159 I N 1.351 121.909 120.570 -0.020 0.000 2.588 159 I HA 0.175 4.513 4.170 0.279 0.000 0.283 159 I C -0.014 176.070 176.117 -0.055 0.000 1.119 159 I CA 0.019 61.295 61.300 -0.041 0.000 1.419 159 I CB 0.573 38.553 38.000 -0.033 0.000 1.394 159 I HN 0.516 nan 8.210 nan 0.000 0.562 160 K N 4.093 124.434 120.400 -0.098 0.000 2.471 160 K HA 0.369 4.856 4.320 0.279 0.000 0.252 160 K C -0.968 175.534 176.600 -0.163 0.000 0.938 160 K CA -0.429 55.787 56.287 -0.118 0.000 0.796 160 K CB 1.544 33.967 32.500 -0.128 0.000 1.161 160 K HN 0.528 nan 8.250 nan 0.000 0.425 161 T N 4.971 119.454 114.554 -0.118 0.000 2.794 161 T HA 0.273 4.791 4.350 0.279 0.000 0.296 161 T C 0.121 174.745 174.700 -0.127 0.000 0.949 161 T CA -0.437 61.594 62.100 -0.115 0.000 1.101 161 T CB 0.073 68.896 68.868 -0.075 0.000 0.905 161 T HN 0.367 nan 8.240 nan 0.000 0.516 162 L N 4.023 125.158 121.223 -0.148 0.000 2.380 162 L HA 0.297 4.805 4.340 0.279 0.000 0.273 162 L C 1.464 178.296 176.870 -0.062 0.000 1.138 162 L CA -0.752 54.019 54.840 -0.116 0.000 0.832 162 L CB 0.239 42.233 42.059 -0.108 0.000 1.124 162 L HN 0.716 nan 8.230 nan 0.000 0.454 163 T N -1.312 113.219 114.554 -0.039 0.000 2.899 163 T HA 0.121 4.638 4.350 0.279 0.000 0.284 163 T C 0.901 175.591 174.700 -0.017 0.000 1.004 163 T CA -0.812 61.269 62.100 -0.032 0.000 1.043 163 T CB 1.676 70.523 68.868 -0.035 0.000 1.013 163 T HN 0.486 nan 8.240 nan 0.000 0.518 164 Q N 0.876 120.664 119.800 -0.020 0.000 2.062 164 Q HA -0.188 4.319 4.340 0.279 0.000 0.209 164 Q C 1.867 177.869 176.000 0.003 0.000 0.996 164 Q CA 2.241 58.037 55.803 -0.012 0.000 0.859 164 Q CB -0.605 28.124 28.738 -0.016 0.000 0.920 164 Q HN 0.759 nan 8.270 nan 0.000 0.415 165 D N -0.502 119.899 120.400 0.002 0.000 2.158 165 D HA -0.125 4.683 4.640 0.279 0.000 0.197 165 D C 1.822 178.149 176.300 0.044 0.000 0.995 165 D CA 1.627 55.636 54.000 0.017 0.000 0.846 165 D CB -0.268 40.537 40.800 0.008 0.000 0.941 165 D HN 0.295 nan 8.370 nan 0.000 0.456 166 T N 0.943 115.527 114.554 0.049 0.000 2.770 166 T HA 0.003 4.520 4.350 0.279 0.000 0.263 166 T C 2.286 177.065 174.700 0.132 0.000 1.039 166 T CA 0.285 62.444 62.100 0.100 0.000 1.142 166 T CB -0.064 68.875 68.868 0.118 0.000 0.868 166 T HN 0.137 nan 8.240 nan 0.000 0.435 167 I N 0.673 121.290 120.570 0.077 0.000 2.142 167 I HA -0.161 4.177 4.170 0.279 0.000 0.240 167 I C 2.267 178.415 176.117 0.050 0.000 1.078 167 I CA 1.373 62.702 61.300 0.048 0.000 1.343 167 I CB -0.378 37.616 38.000 -0.011 0.000 1.046 167 I HN 0.207 nan 8.210 nan 0.000 0.405 168 I N 0.798 121.388 120.570 0.034 0.000 2.091 168 I HA -0.361 3.976 4.170 0.279 0.000 0.239 168 I C 2.827 178.968 176.117 0.039 0.000 1.061 168 I CA 1.738 63.053 61.300 0.026 0.000 1.317 168 I CB -0.613 37.396 38.000 0.014 0.000 1.031 168 I HN 0.214 nan 8.210 nan 0.000 0.401 169 A N 0.960 123.817 122.820 0.062 0.000 1.883 169 A HA -0.239 4.248 4.320 0.279 0.000 0.217 169 A C 1.962 179.610 177.584 0.107 0.000 1.186 169 A CA 2.320 54.401 52.037 0.074 0.000 0.624 169 A CB -0.815 18.252 19.000 0.111 0.000 0.822 169 A HN 0.477 nan 8.150 nan 0.000 0.444 170 N N 0.396 119.230 118.700 0.223 0.000 2.512 170 N HA -0.086 4.822 4.740 0.279 0.000 0.183 170 N C 1.766 177.496 175.510 0.366 0.000 1.073 170 N CA 1.239 54.537 53.050 0.413 0.000 0.911 170 N CB -0.417 38.403 38.487 0.555 0.000 0.964 170 N HN 0.675 nan 8.380 nan 0.000 0.447 171 S N 0.175 115.976 115.700 0.169 0.000 2.419 171 S HA -0.156 4.482 4.470 0.279 0.000 0.233 171 S C 2.244 176.887 174.600 0.072 0.000 1.016 171 S CA 1.197 59.483 58.200 0.144 0.000 0.974 171 S CB -0.485 62.747 63.200 0.053 0.000 0.786 171 S HN 0.415 nan 8.310 nan 0.000 0.492 172 R N 0.946 121.359 120.500 -0.145 0.000 2.117 172 R HA -0.001 4.506 4.340 0.279 0.000 0.243 172 R C 1.853 177.953 176.300 -0.334 0.000 1.143 172 R CA 1.994 57.891 56.100 -0.339 0.000 0.968 172 R CB -2.017 27.924 30.300 -0.598 0.000 0.863 172 R HN 0.745 nan 8.270 nan 0.000 0.444 173 F N -1.432 118.575 119.950 0.095 0.000 2.797 173 F HA 0.350 5.044 4.527 0.279 0.000 0.302 173 F C 0.260 175.879 175.800 -0.302 0.000 1.130 173 F CA -0.497 57.459 58.000 -0.074 0.000 1.387 173 F CB 0.126 39.056 39.000 -0.116 0.000 1.107 173 F HN 0.087 nan 8.300 nan 0.000 0.577 174 F N 0.886 120.921 119.950 0.142 0.000 2.679 174 F HA 0.208 4.902 4.527 0.279 0.000 0.354 174 F C 0.388 176.217 175.800 0.048 0.000 1.423 174 F CA -1.414 56.644 58.000 0.097 0.000 1.141 174 F CB -0.546 38.485 39.000 0.051 0.000 1.168 174 F HN 0.091 nan 8.300 nan 0.000 0.530 175 E N -1.088 119.189 120.200 0.129 0.000 2.202 175 E HA -0.306 4.211 4.350 0.279 0.000 0.214 175 E C 1.116 177.752 176.600 0.060 0.000 1.303 175 E CA 0.535 56.978 56.400 0.072 0.000 0.714 175 E CB -2.031 27.706 29.700 0.062 0.000 1.130 175 E HN 0.866 nan 8.360 nan 0.000 0.356 176 G N 0.433 109.262 108.800 0.048 0.000 2.187 176 G HA2 -0.361 3.767 3.960 0.279 0.000 0.261 176 G HA3 -0.361 3.767 3.960 0.279 0.000 0.261 176 G C -0.147 174.773 174.900 0.034 0.000 1.000 176 G CA 0.518 45.631 45.100 0.022 0.000 0.718 176 G HN 0.667 nan 8.290 nan 0.000 0.519 177 D N -0.266 120.172 120.400 0.063 0.000 2.280 177 D HA 0.480 5.288 4.640 0.279 0.000 0.236 177 D C 1.757 178.068 176.300 0.019 0.000 1.082 177 D CA 0.042 54.066 54.000 0.040 0.000 0.834 177 D CB 1.484 42.314 40.800 0.050 0.000 1.100 177 D HN 0.452 nan 8.370 nan 0.000 0.486 178 V N 2.262 122.170 119.914 -0.009 0.000 2.515 178 V HA -0.084 4.204 4.120 0.279 0.000 0.250 178 V C 1.500 177.544 176.094 -0.084 0.000 1.058 178 V CA 1.035 63.311 62.300 -0.040 0.000 1.064 178 V CB -0.475 31.330 31.823 -0.030 0.000 0.675 178 V HN 0.489 nan 8.190 nan 0.000 0.461 179 N N 1.194 119.855 118.700 -0.066 0.000 2.459 179 N HA -0.057 4.851 4.740 0.279 0.000 0.181 179 N C 1.830 177.268 175.510 -0.120 0.000 1.046 179 N CA 1.617 54.618 53.050 -0.083 0.000 0.904 179 N CB 0.050 38.508 38.487 -0.049 0.000 0.964 179 N HN 0.768 nan 8.380 nan 0.000 0.444 180 K N 0.642 120.968 120.400 -0.123 0.000 2.418 180 K HA 0.119 4.606 4.320 0.279 0.000 0.195 180 K C 0.853 177.110 176.600 -0.571 0.000 1.035 180 K CA 0.212 56.404 56.287 -0.159 0.000 1.003 180 K CB -0.464 32.074 32.500 0.063 0.000 0.793 180 K HN -0.037 nan 8.250 nan 0.000 0.494 181 V N 3.078 122.584 119.914 -0.679 0.000 2.521 181 V HA 0.155 4.443 4.120 0.279 0.000 0.286 181 V C -2.360 173.321 176.094 -0.687 0.000 1.034 181 V CA -1.811 59.878 62.300 -1.018 0.000 1.045 181 V CB 0.842 32.334 31.823 -0.553 0.000 0.974 181 V HN 0.306 nan 8.190 nan 0.000 0.480 182 P HA 0.134 nan 4.420 nan 0.000 0.266 182 P C 0.488 177.625 177.300 -0.273 0.000 1.195 182 P CA -0.070 62.749 63.100 -0.468 0.000 0.768 182 P CB 0.659 32.049 31.700 -0.517 0.000 0.838 183 K N 0.989 121.288 120.400 -0.169 0.000 2.186 183 K HA 0.064 4.552 4.320 0.279 0.000 0.202 183 K C 0.537 177.069 176.600 -0.114 0.000 1.052 183 K CA 0.910 57.122 56.287 -0.125 0.000 0.965 183 K CB 0.069 32.508 32.500 -0.101 0.000 0.746 183 K HN 0.528 nan 8.250 nan 0.000 0.457 184 N N -0.297 118.344 118.700 -0.097 0.000 2.381 184 N HA 0.500 5.407 4.740 0.279 0.000 0.294 184 N C -1.265 174.173 175.510 -0.120 0.000 1.216 184 N CA -0.434 52.542 53.050 -0.124 0.000 0.803 184 N CB 2.236 40.670 38.487 -0.088 0.000 1.372 184 N HN -0.051 nan 8.380 nan 0.000 0.500 185 A N 0.550 123.220 122.820 -0.250 0.000 2.566 185 A HA 0.696 5.183 4.320 0.279 0.000 0.292 185 A C -1.284 176.190 177.584 -0.185 0.000 1.112 185 A CA -0.614 51.256 52.037 -0.279 0.000 0.707 185 A CB 1.127 19.637 19.000 -0.817 0.000 1.302 185 A HN 0.505 nan 8.150 nan 0.000 0.409 186 L N 0.777 121.932 121.223 -0.113 0.000 2.309 186 L HA 0.756 5.263 4.340 0.279 0.000 0.282 186 L C 0.275 177.109 176.870 -0.060 0.000 1.036 186 L CA -0.343 54.448 54.840 -0.082 0.000 0.806 186 L CB 1.916 43.926 42.059 -0.082 0.000 1.220 186 L HN 0.769 nan 8.230 nan 0.000 0.429 187 T N 1.665 116.207 114.554 -0.021 0.000 2.933 187 T HA 0.464 4.981 4.350 0.279 0.000 0.305 187 T C -0.568 174.150 174.700 0.030 0.000 1.092 187 T CA -0.597 61.517 62.100 0.023 0.000 1.008 187 T CB 1.510 70.448 68.868 0.116 0.000 1.102 187 T HN 0.411 nan 8.240 nan 0.000 0.469 188 V N 2.799 122.750 119.914 0.061 0.000 2.999 188 V HA 0.761 5.049 4.120 0.279 0.000 0.307 188 V C 0.977 177.089 176.094 0.030 0.000 1.084 188 V CA 0.237 62.596 62.300 0.098 0.000 1.155 188 V CB 0.072 31.998 31.823 0.172 0.000 0.975 188 V HN 1.043 nan 8.190 nan 0.000 0.490 189 G N 1.809 110.626 108.800 0.028 0.000 2.535 189 G HA2 0.445 4.573 3.960 0.279 0.000 0.303 189 G HA3 0.445 4.573 3.960 0.279 0.000 0.303 189 G C 0.634 175.518 174.900 -0.027 0.000 1.237 189 G CA -0.646 44.459 45.100 0.007 0.000 0.986 189 G HN 0.659 nan 8.290 nan 0.000 0.494 190 I N 0.993 121.553 120.570 -0.017 0.000 2.179 190 I HA -0.115 4.222 4.170 0.279 0.000 0.242 190 I C 2.968 179.076 176.117 -0.015 0.000 1.088 190 I CA 1.768 63.052 61.300 -0.026 0.000 1.357 190 I CB -1.535 36.468 38.000 0.007 0.000 1.051 190 I HN 0.589 nan 8.210 nan 0.000 0.409 191 G N 0.461 109.266 108.800 0.009 0.000 2.442 191 G HA2 -0.249 3.878 3.960 0.279 0.000 0.219 191 G HA3 -0.249 3.878 3.960 0.279 0.000 0.219 191 G C 1.634 176.547 174.900 0.022 0.000 1.141 191 G CA 1.497 46.610 45.100 0.022 0.000 0.763 191 G HN 0.381 nan 8.290 nan 0.000 0.554 192 T N 1.474 116.036 114.554 0.013 0.000 2.720 192 T HA -0.093 4.424 4.350 0.279 0.000 0.268 192 T C 2.377 177.085 174.700 0.013 0.000 1.037 192 T CA 1.221 63.339 62.100 0.029 0.000 1.144 192 T CB -0.173 68.728 68.868 0.055 0.000 0.864 192 T HN 0.303 nan 8.240 nan 0.000 0.444 193 I N 0.878 121.379 120.570 -0.115 0.000 2.252 193 I HA -0.116 4.222 4.170 0.279 0.000 0.245 193 I C 2.490 178.588 176.117 -0.031 0.000 1.102 193 I CA 0.942 62.083 61.300 -0.265 0.000 1.385 193 I CB -0.430 37.265 38.000 -0.509 0.000 1.064 193 I HN 0.174 nan 8.210 nan 0.000 0.414 194 M N -0.060 119.565 119.600 0.042 0.000 2.358 194 M HA -0.172 4.475 4.480 0.279 0.000 0.264 194 M C 1.340 177.775 176.300 0.226 0.000 1.064 194 M CA 1.390 56.818 55.300 0.214 0.000 1.093 194 M CB -1.087 31.598 32.600 0.142 0.000 1.401 194 M HN 0.197 nan 8.290 nan 0.000 0.440 195 D N 0.862 121.339 120.400 0.128 0.000 2.310 195 D HA -0.003 4.805 4.640 0.279 0.000 0.212 195 D C 0.451 176.832 176.300 0.135 0.000 0.965 195 D CA 0.365 54.421 54.000 0.093 0.000 0.879 195 D CB 0.050 40.880 40.800 0.050 0.000 0.921 195 D HN 0.197 nan 8.370 nan 0.000 0.510 196 S N 0.647 116.481 115.700 0.223 0.000 2.568 196 S HA -0.002 4.635 4.470 0.279 0.000 0.282 196 S C 1.435 176.195 174.600 0.266 0.000 1.338 196 S CA -0.246 58.087 58.200 0.222 0.000 1.045 196 S CB 1.091 64.453 63.200 0.269 0.000 0.873 196 S HN 0.179 nan 8.310 nan 0.000 0.516 197 Q N 0.682 120.569 119.800 0.144 0.000 2.170 197 Q HA -0.034 4.474 4.340 0.279 0.000 0.203 197 Q C 0.551 176.712 176.000 0.267 0.000 0.976 197 Q CA 1.085 56.974 55.803 0.142 0.000 0.858 197 Q CB 0.163 28.932 28.738 0.053 0.000 0.907 197 Q HN 0.715 nan 8.270 nan 0.000 0.433 198 E N -0.325 120.017 120.200 0.238 0.000 2.321 198 E HA 0.392 4.910 4.350 0.279 0.000 0.278 198 E C -1.871 174.779 176.600 0.083 0.000 0.902 198 E CA -0.464 56.060 56.400 0.208 0.000 0.758 198 E CB 2.152 31.974 29.700 0.202 0.000 1.213 198 E HN -0.161 nan 8.360 nan 0.000 0.426 199 V N 4.239 124.103 119.914 -0.084 0.000 2.540 199 V HA 0.491 4.778 4.120 0.279 0.000 0.302 199 V C -0.909 175.180 176.094 -0.008 0.000 1.035 199 V CA -0.846 61.400 62.300 -0.091 0.000 0.873 199 V CB 1.601 33.218 31.823 -0.344 0.000 0.992 199 V HN 0.601 nan 8.190 nan 0.000 0.428 200 L N 6.405 127.666 121.223 0.062 0.000 2.349 200 L HA 0.681 5.189 4.340 0.279 0.000 0.278 200 L C -0.982 175.904 176.870 0.027 0.000 0.996 200 L CA -0.008 54.865 54.840 0.056 0.000 0.825 200 L CB 1.343 43.483 42.059 0.134 0.000 1.243 200 L HN 0.420 nan 8.230 nan 0.000 0.412 201 I N 6.209 126.766 120.570 -0.022 0.000 2.404 201 I HA 0.394 4.732 4.170 0.279 0.000 0.293 201 I C -0.053 176.038 176.117 -0.043 0.000 0.992 201 I CA -0.470 60.808 61.300 -0.035 0.000 1.149 201 I CB 1.697 39.661 38.000 -0.060 0.000 1.315 201 I HN 0.562 nan 8.210 nan 0.000 0.446 202 I N 6.205 126.758 120.570 -0.029 0.000 2.336 202 I HA 0.435 4.773 4.170 0.279 0.000 0.292 202 I C -0.460 175.645 176.117 -0.021 0.000 0.991 202 I CA -0.723 60.562 61.300 -0.025 0.000 1.227 202 I CB 1.702 39.697 38.000 -0.008 0.000 1.366 202 I HN 0.138 nan 8.210 nan 0.000 0.466 203 V N 6.301 126.199 119.914 -0.027 0.000 2.577 203 V HA 0.456 4.744 4.120 0.279 0.000 0.303 203 V C -0.645 175.447 176.094 -0.004 0.000 1.042 203 V CA -0.710 61.575 62.300 -0.025 0.000 0.872 203 V CB 1.871 33.663 31.823 -0.051 0.000 0.998 203 V HN 0.874 nan 8.190 nan 0.000 0.423 204 N N 3.038 121.742 118.700 0.007 0.000 2.235 204 N HA 0.775 5.682 4.740 0.279 0.000 0.293 204 N C -0.252 175.222 175.510 -0.061 0.000 1.083 204 N CA 0.205 53.258 53.050 0.005 0.000 0.801 204 N CB 2.616 41.175 38.487 0.121 0.000 1.559 204 N HN 1.283 nan 8.380 nan 0.000 0.472 205 G N 0.555 109.285 108.800 -0.118 0.000 2.690 205 G HA2 -0.178 3.949 3.960 0.279 0.000 0.686 205 G HA3 -0.178 3.949 3.960 0.279 0.000 0.686 205 G C 0.233 175.026 174.900 -0.179 0.000 1.277 205 G CA -0.449 44.542 45.100 -0.182 0.000 0.799 205 G HN 0.771 nan 8.290 nan 0.000 0.613 206 H N 1.219 120.211 119.070 -0.130 0.000 2.422 206 H HA -0.135 4.588 4.556 0.280 0.000 0.298 206 H C 2.541 177.829 175.328 -0.066 0.000 1.098 206 H CA 1.987 57.948 56.048 -0.145 0.000 1.315 206 H CB 0.086 29.734 29.762 -0.190 0.000 1.382 206 H HN 0.656 nan 8.280 nan 0.000 0.523 207 N N 1.045 119.782 118.700 0.063 0.000 2.521 207 N HA -0.090 4.817 4.740 0.279 0.000 0.188 207 N C 0.858 176.395 175.510 0.044 0.000 1.146 207 N CA 0.448 53.528 53.050 0.051 0.000 0.893 207 N CB 0.093 38.599 38.487 0.031 0.000 0.975 207 N HN 0.151 nan 8.380 nan 0.000 0.451 208 K N -0.136 120.279 120.400 0.025 0.000 2.358 208 K HA 0.318 4.805 4.320 0.279 0.000 0.197 208 K C 1.362 177.988 176.600 0.044 0.000 1.025 208 K CA 0.292 56.595 56.287 0.027 0.000 1.104 208 K CB 0.505 33.001 32.500 -0.008 0.000 0.855 208 K HN 0.227 nan 8.250 nan 0.000 0.531 209 A N 1.792 124.649 122.820 0.061 0.000 1.902 209 A HA -0.175 4.313 4.320 0.279 0.000 0.217 209 A C 2.318 179.938 177.584 0.060 0.000 1.181 209 A CA 1.443 53.525 52.037 0.075 0.000 0.623 209 A CB -0.364 18.721 19.000 0.142 0.000 0.818 209 A HN 0.260 nan 8.150 nan 0.000 0.443 210 R N -0.453 120.098 120.500 0.086 0.000 2.081 210 R HA -0.115 4.393 4.340 0.279 0.000 0.235 210 R C 2.308 178.628 176.300 0.035 0.000 1.131 210 R CA 1.490 57.641 56.100 0.084 0.000 0.960 210 R CB -0.402 29.999 30.300 0.169 0.000 0.856 210 R HN 0.450 nan 8.270 nan 0.000 0.436 211 A N 0.890 123.786 122.820 0.127 0.000 1.902 211 A HA -0.160 4.327 4.320 0.279 0.000 0.217 211 A C 2.012 179.613 177.584 0.028 0.000 1.181 211 A CA 1.172 53.306 52.037 0.162 0.000 0.623 211 A CB -0.590 18.564 19.000 0.258 0.000 0.818 211 A HN 0.374 nan 8.150 nan 0.000 0.443 212 L N 0.159 121.383 121.223 0.002 0.000 2.046 212 L HA -0.153 4.355 4.340 0.279 0.000 0.208 212 L C 2.306 179.126 176.870 -0.083 0.000 1.077 212 L CA 2.629 57.446 54.840 -0.039 0.000 0.747 212 L CB -0.614 41.422 42.059 -0.037 0.000 0.896 212 L HN 0.507 nan 8.230 nan 0.000 0.432 213 K N -1.543 118.792 120.400 -0.109 0.000 2.009 213 K HA -0.247 4.240 4.320 0.279 0.000 0.210 213 K C 2.195 178.611 176.600 -0.307 0.000 1.049 213 K CA 1.849 58.019 56.287 -0.195 0.000 0.929 213 K CB -0.367 31.991 32.500 -0.236 0.000 0.714 213 K HN 0.513 nan 8.250 nan 0.000 0.440 214 H N -0.335 118.479 119.070 -0.427 0.000 2.387 214 H HA -0.105 4.619 4.556 0.279 0.000 0.299 214 H C 2.061 177.229 175.328 -0.266 0.000 1.099 214 H CA 1.390 57.102 56.048 -0.560 0.000 1.315 214 H CB -0.059 28.867 29.762 -1.394 0.000 1.380 214 H HN 0.433 nan 8.280 nan 0.000 0.513 215 A N 0.980 123.765 122.820 -0.059 0.000 1.902 215 A HA -0.104 4.384 4.320 0.279 0.000 0.217 215 A C 2.513 180.074 177.584 -0.038 0.000 1.181 215 A CA 1.254 53.282 52.037 -0.016 0.000 0.623 215 A CB -0.296 18.695 19.000 -0.016 0.000 0.818 215 A HN 0.253 nan 8.150 nan 0.000 0.443 216 I N -1.758 118.771 120.570 -0.069 0.000 2.810 216 I HA -0.010 4.328 4.170 0.279 0.000 0.262 216 I C 1.917 178.026 176.117 -0.014 0.000 1.131 216 I CA 0.859 62.132 61.300 -0.045 0.000 1.453 216 I CB -0.391 37.564 38.000 -0.075 0.000 1.161 216 I HN 0.407 nan 8.210 nan 0.000 0.444 217 E N 1.090 121.247 120.200 -0.072 0.000 2.447 217 E HA 0.080 4.597 4.350 0.279 0.000 0.204 217 E C 0.824 177.359 176.600 -0.108 0.000 0.977 217 E CA 0.026 56.379 56.400 -0.077 0.000 0.950 217 E CB 0.458 30.096 29.700 -0.104 0.000 0.975 217 E HN 0.283 nan 8.360 nan 0.000 0.496 218 K N 1.398 121.708 120.400 -0.150 0.000 2.139 218 K HA 0.574 5.062 4.320 0.279 0.000 0.243 218 K C 0.325 176.899 176.600 -0.043 0.000 0.983 218 K CA -0.065 56.137 56.287 -0.141 0.000 0.890 218 K CB 0.488 32.825 32.500 -0.271 0.000 1.090 218 K HN 0.097 nan 8.250 nan 0.000 0.445 219 G N -0.131 108.667 108.800 -0.004 0.000 2.594 219 G HA2 0.408 4.536 3.960 0.279 0.000 0.243 219 G HA3 0.408 4.536 3.960 0.279 0.000 0.243 219 G C 0.038 174.979 174.900 0.068 0.000 1.229 219 G CA -0.313 44.806 45.100 0.031 0.000 0.843 219 G HN 0.744 nan 8.290 nan 0.000 0.578 220 V N 2.157 122.113 119.914 0.070 0.000 2.625 220 V HA -0.011 4.277 4.120 0.279 0.000 0.305 220 V C 0.420 176.591 176.094 0.129 0.000 1.055 220 V CA 0.438 62.795 62.300 0.094 0.000 1.209 220 V CB 0.258 32.124 31.823 0.072 0.000 0.877 220 V HN 0.790 nan 8.190 nan 0.000 0.489 221 N N 2.847 121.661 118.700 0.189 0.000 2.537 221 N HA 0.170 5.078 4.740 0.279 0.000 0.281 221 N C 0.433 176.135 175.510 0.321 0.000 1.097 221 N CA -0.524 52.689 53.050 0.271 0.000 0.964 221 N CB 1.412 40.114 38.487 0.359 0.000 1.588 221 N HN 0.845 nan 8.380 nan 0.000 0.511 222 H N 2.200 121.328 119.070 0.096 0.000 2.559 222 H HA 0.091 4.815 4.556 0.279 0.000 0.273 222 H C 0.834 176.163 175.328 0.002 0.000 1.000 222 H CA 0.448 56.526 56.048 0.050 0.000 1.195 222 H CB 0.373 30.151 29.762 0.027 0.000 1.368 222 H HN 0.294 nan 8.280 nan 0.000 0.592 223 M N -0.069 119.477 119.600 -0.091 0.000 2.419 223 M HA -0.006 4.642 4.480 0.279 0.000 0.264 223 M C -0.414 175.564 176.300 -0.537 0.000 1.082 223 M CA 0.539 55.595 55.300 -0.406 0.000 1.119 223 M CB -0.604 31.764 32.600 -0.387 0.000 1.398 223 M HN 0.449 nan 8.290 nan 0.000 0.453 224 W N 0.153 121.427 121.300 -0.043 0.000 2.319 224 W HA 0.319 5.147 4.660 0.280 0.000 0.288 224 W C 1.108 177.628 176.519 0.002 0.000 0.959 224 W CA -0.459 56.863 57.345 -0.038 0.000 1.784 224 W CB -0.098 29.347 29.460 -0.024 0.000 1.848 224 W HN -0.045 nan 8.180 nan 0.000 0.408 225 T N 1.111 115.741 114.554 0.125 0.000 2.721 225 T HA -0.305 4.213 4.350 0.279 0.000 0.268 225 T C 1.827 176.585 174.700 0.096 0.000 1.038 225 T CA 1.627 63.782 62.100 0.092 0.000 1.145 225 T CB -0.118 68.779 68.868 0.048 0.000 0.858 225 T HN 0.347 nan 8.240 nan 0.000 0.459 226 I N 2.173 122.804 120.570 0.103 0.000 2.423 226 I HA -0.195 4.143 4.170 0.279 0.000 0.254 226 I C 2.377 178.540 176.117 0.076 0.000 1.151 226 I CA 1.437 62.776 61.300 0.066 0.000 1.421 226 I CB -0.548 37.486 38.000 0.057 0.000 1.079 226 I HN 0.294 nan 8.210 nan 0.000 0.431 227 S N 0.760 116.537 115.700 0.128 0.000 2.442 227 S HA -0.110 4.528 4.470 0.279 0.000 0.236 227 S C 2.228 176.881 174.600 0.088 0.000 1.007 227 S CA 0.742 59.007 58.200 0.108 0.000 0.965 227 S CB -1.094 62.196 63.200 0.150 0.000 0.773 227 S HN 0.543 nan 8.310 nan 0.000 0.504 228 A N 1.471 124.343 122.820 0.087 0.000 2.076 228 A HA 0.066 4.553 4.320 0.279 0.000 0.220 228 A C 2.006 179.634 177.584 0.074 0.000 1.160 228 A CA 1.252 53.334 52.037 0.076 0.000 0.653 228 A CB -0.793 18.247 19.000 0.067 0.000 0.801 228 A HN 0.502 nan 8.150 nan 0.000 0.455 229 L N -0.197 121.061 121.223 0.059 0.000 2.450 229 L HA -0.180 4.328 4.340 0.279 0.000 0.224 229 L C 2.482 179.408 176.870 0.093 0.000 1.149 229 L CA 1.388 56.268 54.840 0.066 0.000 0.816 229 L CB -0.539 41.525 42.059 0.008 0.000 0.932 229 L HN 0.479 nan 8.230 nan 0.000 0.449 230 Q N -0.852 118.994 119.800 0.076 0.000 2.170 230 Q HA -0.170 4.337 4.340 0.279 0.000 0.203 230 Q C 1.986 178.038 176.000 0.085 0.000 0.976 230 Q CA 1.225 57.075 55.803 0.078 0.000 0.858 230 Q CB -0.166 28.611 28.738 0.064 0.000 0.907 230 Q HN 0.525 nan 8.270 nan 0.000 0.433 231 L N -0.534 120.741 121.223 0.086 0.000 2.492 231 L HA 0.029 4.537 4.340 0.279 0.000 0.223 231 L C 1.268 178.180 176.870 0.071 0.000 1.132 231 L CA -0.068 54.813 54.840 0.068 0.000 0.850 231 L CB -0.227 41.865 42.059 0.055 0.000 0.966 231 L HN 0.243 nan 8.230 nan 0.000 0.454 232 H N 1.549 120.638 119.070 0.033 0.000 2.764 232 H HA 0.053 4.776 4.556 0.278 0.000 0.341 232 H C 1.019 176.373 175.328 0.043 0.000 1.072 232 H CA 0.732 56.801 56.048 0.035 0.000 1.444 232 H CB 1.428 31.209 29.762 0.032 0.000 1.458 232 H HN 0.034 nan 8.280 nan 0.000 0.572 233 K N 3.815 124.037 120.400 -0.298 0.000 2.211 233 K HA -0.126 4.362 4.320 0.279 0.000 0.203 233 K C 0.868 177.541 176.600 0.123 0.000 1.050 233 K CA 1.567 57.811 56.287 -0.072 0.000 0.945 233 K CB 0.014 32.434 32.500 -0.134 0.000 0.732 233 K HN 0.667 nan 8.250 nan 0.000 0.451 234 N N -0.539 118.397 118.700 0.393 0.000 2.751 234 N HA 0.425 5.332 4.740 0.279 0.000 0.234 234 N C -1.849 173.843 175.510 0.303 0.000 1.403 234 N CA 0.177 53.425 53.050 0.330 0.000 0.747 234 N CB 0.878 39.526 38.487 0.268 0.000 1.326 234 N HN 0.427 nan 8.380 nan 0.000 0.532 235 A N 2.397 125.331 122.820 0.190 0.000 2.350 235 A HA 0.858 5.345 4.320 0.279 0.000 0.324 235 A C -0.631 176.966 177.584 0.020 0.000 1.118 235 A CA -0.479 51.581 52.037 0.038 0.000 0.783 235 A CB 0.884 19.894 19.000 0.017 0.000 1.236 235 A HN 0.435 nan 8.150 nan 0.000 0.457 236 I N 1.885 122.439 120.570 -0.025 0.000 2.582 236 I HA 0.445 4.782 4.170 0.279 0.000 0.292 236 I C -1.007 175.037 176.117 -0.122 0.000 1.066 236 I CA -0.384 60.872 61.300 -0.073 0.000 1.053 236 I CB 2.181 40.146 38.000 -0.058 0.000 1.241 236 I HN 0.507 nan 8.210 nan 0.000 0.421 237 I N 5.854 126.306 120.570 -0.197 0.000 2.465 237 I HA 0.416 4.754 4.170 0.279 0.000 0.291 237 I C -0.777 175.172 176.117 -0.281 0.000 1.014 237 I CA -0.925 60.254 61.300 -0.203 0.000 1.093 237 I CB 2.352 40.227 38.000 -0.209 0.000 1.267 237 I HN 0.194 nan 8.210 nan 0.000 0.431 238 V N 5.869 125.635 119.914 -0.246 0.000 2.417 238 V HA 0.624 4.911 4.120 0.279 0.000 0.291 238 V C -0.490 175.486 176.094 -0.197 0.000 1.024 238 V CA 0.107 62.216 62.300 -0.318 0.000 0.861 238 V CB 1.795 33.425 31.823 -0.321 0.000 0.985 238 V HN 0.788 nan 8.190 nan 0.000 0.436 239 S N 4.525 120.105 115.700 -0.200 0.000 2.548 239 S HA 0.571 5.208 4.470 0.279 0.000 0.286 239 S C -0.956 173.584 174.600 -0.099 0.000 1.098 239 S CA -0.773 57.353 58.200 -0.123 0.000 0.930 239 S CB 1.616 64.745 63.200 -0.118 0.000 1.070 239 S HN 1.010 nan 8.310 nan 0.000 0.480 240 D N 2.350 122.717 120.400 -0.056 0.000 2.377 240 D HA 0.179 4.987 4.640 0.279 0.000 0.245 240 D C 1.043 177.317 176.300 -0.043 0.000 1.196 240 D CA -0.503 53.470 54.000 -0.045 0.000 0.962 240 D CB 0.540 41.329 40.800 -0.018 0.000 1.127 240 D HN 0.615 nan 8.370 nan 0.000 0.471 241 K N 0.126 120.513 120.400 -0.022 0.000 2.063 241 K HA -0.214 4.273 4.320 0.279 0.000 0.208 241 K C 1.375 178.013 176.600 0.062 0.000 1.048 241 K CA 1.232 57.541 56.287 0.037 0.000 0.928 241 K CB -0.103 32.438 32.500 0.069 0.000 0.713 241 K HN 0.266 nan 8.250 nan 0.000 0.442 242 N N 0.750 119.367 118.700 -0.139 0.000 2.149 242 N HA -0.159 4.748 4.740 0.279 0.000 0.188 242 N C 1.448 176.762 175.510 -0.327 0.000 1.019 242 N CA 1.464 54.185 53.050 -0.547 0.000 0.857 242 N CB -0.391 37.536 38.487 -0.933 0.000 0.997 242 N HN 0.358 nan 8.380 nan 0.000 0.426 243 A N -0.104 122.633 122.820 -0.139 0.000 2.206 243 A HA -0.026 4.461 4.320 0.279 0.000 0.211 243 A C 1.948 179.558 177.584 0.043 0.000 1.158 243 A CA 1.436 53.447 52.037 -0.043 0.000 0.761 243 A CB -0.684 18.286 19.000 -0.050 0.000 0.801 243 A HN 0.456 nan 8.150 nan 0.000 0.473 244 T N -4.853 109.763 114.554 0.104 0.000 3.129 244 T HA 0.017 4.534 4.350 0.279 0.000 0.251 244 T C 1.374 176.191 174.700 0.194 0.000 1.117 244 T CA 0.320 62.488 62.100 0.113 0.000 1.034 244 T CB -0.591 68.320 68.868 0.071 0.000 0.968 244 T HN 0.322 nan 8.240 nan 0.000 0.526 245 Y N 2.237 122.562 120.300 0.041 0.000 2.384 245 Y HA 0.054 4.771 4.550 0.278 0.000 0.289 245 Y C 2.259 178.177 175.900 0.031 0.000 1.152 245 Y CA 0.591 58.731 58.100 0.068 0.000 1.258 245 Y CB -0.225 38.331 38.460 0.160 0.000 0.979 245 Y HN 0.463 nan 8.280 nan 0.000 0.549 246 E N -0.475 119.816 120.200 0.153 0.000 2.481 246 E HA 0.122 4.640 4.350 0.279 0.000 0.198 246 E C 0.044 176.641 176.600 -0.006 0.000 1.027 246 E CA -0.104 56.329 56.400 0.054 0.000 0.900 246 E CB 0.206 29.932 29.700 0.042 0.000 0.993 246 E HN 0.293 nan 8.360 nan 0.000 0.482 247 L N 1.364 122.588 121.223 0.003 0.000 2.466 247 L HA 0.187 4.694 4.340 0.279 0.000 0.257 247 L C 0.613 177.469 176.870 -0.022 0.000 1.189 247 L CA -0.192 54.639 54.840 -0.016 0.000 0.813 247 L CB 0.419 42.483 42.059 0.007 0.000 1.118 247 L HN -0.178 nan 8.230 nan 0.000 0.471 248 K N 0.226 120.613 120.400 -0.022 0.000 2.270 248 K HA 0.109 4.597 4.320 0.279 0.000 0.276 248 K C 0.990 177.582 176.600 -0.014 0.000 1.023 248 K CA -0.504 55.767 56.287 -0.027 0.000 0.955 248 K CB 1.548 34.028 32.500 -0.033 0.000 0.975 248 K HN 0.329 nan 8.250 nan 0.000 0.471 249 V N 2.555 122.453 119.914 -0.028 0.000 2.277 249 V HA -0.301 3.987 4.120 0.279 0.000 0.253 249 V C 2.128 178.224 176.094 0.002 0.000 1.067 249 V CA 2.507 64.795 62.300 -0.021 0.000 1.047 249 V CB -0.796 31.007 31.823 -0.033 0.000 0.649 249 V HN 1.138 nan 8.190 nan 0.000 0.447 250 G N -1.334 107.463 108.800 -0.005 0.000 2.448 250 G HA2 -0.207 3.920 3.960 0.279 0.000 0.219 250 G HA3 -0.207 3.920 3.960 0.279 0.000 0.219 250 G C 1.628 176.549 174.900 0.034 0.000 1.127 250 G CA 1.396 46.497 45.100 0.001 0.000 0.766 250 G HN 0.503 nan 8.290 nan 0.000 0.552 251 T N 0.747 115.332 114.554 0.051 0.000 2.732 251 T HA -0.086 4.431 4.350 0.279 0.000 0.261 251 T C 2.563 177.424 174.700 0.268 0.000 1.040 251 T CA 1.113 63.301 62.100 0.147 0.000 1.145 251 T CB -0.315 68.639 68.868 0.143 0.000 0.866 251 T HN 0.041 nan 8.240 nan 0.000 0.427 252 V N 2.027 122.043 119.914 0.169 0.000 2.282 252 V HA -0.183 4.104 4.120 0.279 0.000 0.249 252 V C 2.717 178.886 176.094 0.124 0.000 1.057 252 V CA 1.704 64.090 62.300 0.144 0.000 1.032 252 V CB -0.535 31.324 31.823 0.059 0.000 0.645 252 V HN 0.453 nan 8.190 nan 0.000 0.447 253 E N -0.843 119.407 120.200 0.083 0.000 2.072 253 E HA -0.231 4.287 4.350 0.279 0.000 0.191 253 E C 2.033 178.665 176.600 0.052 0.000 0.985 253 E CA 1.553 57.983 56.400 0.050 0.000 0.801 253 E CB -0.518 29.201 29.700 0.032 0.000 0.750 253 E HN 0.753 nan 8.360 nan 0.000 0.452 254 Y N 0.805 121.055 120.300 -0.083 0.000 2.097 254 Y HA -0.269 4.452 4.550 0.286 0.000 0.282 254 Y C 2.123 177.874 175.900 -0.247 0.000 1.152 254 Y CA 1.723 59.697 58.100 -0.210 0.000 1.136 254 Y CB -0.580 37.674 38.460 -0.343 0.000 0.975 254 Y HN -0.085 nan 8.280 nan 0.000 0.498 255 F N 0.277 120.214 119.950 -0.021 0.000 2.259 255 F HA -0.161 4.531 4.527 0.276 0.000 0.298 255 F C 2.165 177.888 175.800 -0.128 0.000 1.088 255 F CA 1.268 59.193 58.000 -0.126 0.000 1.358 255 F CB -0.735 38.242 39.000 -0.040 0.000 1.040 255 F HN 0.092 nan 8.300 nan 0.000 0.505 256 N N 0.450 119.188 118.700 0.063 0.000 2.104 256 N HA -0.216 4.692 4.740 0.279 0.000 0.190 256 N C 1.640 177.127 175.510 -0.039 0.000 1.024 256 N CA 1.692 54.743 53.050 0.001 0.000 0.853 256 N CB -0.745 37.741 38.487 -0.002 0.000 1.008 256 N HN 0.302 nan 8.380 nan 0.000 0.424 257 D N 0.598 120.952 120.400 -0.077 0.000 2.123 257 D HA -0.065 4.743 4.640 0.279 0.000 0.196 257 D C 2.001 178.228 176.300 -0.122 0.000 0.992 257 D CA 0.757 54.700 54.000 -0.096 0.000 0.833 257 D CB -0.185 40.545 40.800 -0.116 0.000 0.954 257 D HN 0.234 nan 8.370 nan 0.000 0.455 258 I N 0.488 120.932 120.570 -0.210 0.000 2.151 258 I HA -0.251 4.087 4.170 0.279 0.000 0.243 258 I C 2.363 178.458 176.117 -0.037 0.000 1.080 258 I CA 1.174 62.373 61.300 -0.168 0.000 1.339 258 I CB -0.305 37.558 38.000 -0.228 0.000 1.039 258 I HN 0.086 nan 8.210 nan 0.000 0.409 259 E N 0.796 120.991 120.200 -0.007 0.000 2.058 259 E HA -0.219 4.299 4.350 0.279 0.000 0.194 259 E C 2.297 178.938 176.600 0.068 0.000 0.997 259 E CA 1.353 57.777 56.400 0.041 0.000 0.801 259 E CB -0.329 29.383 29.700 0.020 0.000 0.746 259 E HN 0.512 nan 8.360 nan 0.000 0.450 260 R N 0.587 121.105 120.500 0.029 0.000 2.075 260 R HA -0.048 4.460 4.340 0.279 0.000 0.232 260 R C 2.328 178.691 176.300 0.105 0.000 1.126 260 R CA 0.840 56.970 56.100 0.051 0.000 0.963 260 R CB -0.080 30.222 30.300 0.003 0.000 0.858 260 R HN 0.006 nan 8.270 nan 0.000 0.435 261 K N 0.774 121.205 120.400 0.052 0.000 2.063 261 K HA -0.167 4.320 4.320 0.279 0.000 0.208 261 K C 1.727 178.371 176.600 0.074 0.000 1.048 261 K CA 1.345 57.660 56.287 0.046 0.000 0.928 261 K CB -0.612 31.886 32.500 -0.003 0.000 0.713 261 K HN 0.104 nan 8.250 nan 0.000 0.442 262 N N 0.874 119.625 118.700 0.084 0.000 2.036 262 N HA -0.193 4.714 4.740 0.279 0.000 0.195 262 N C 1.649 177.234 175.510 0.125 0.000 1.037 262 N CA 1.313 54.421 53.050 0.097 0.000 0.855 262 N CB -0.484 38.070 38.487 0.112 0.000 1.033 262 N HN 0.142 nan 8.380 nan 0.000 0.423 263 F N 0.639 120.607 119.950 0.030 0.000 2.202 263 F HA -0.041 4.491 4.527 0.010 0.000 0.301 263 F C 1.092 176.903 175.800 0.020 0.000 1.082 263 F CA 1.185 59.203 58.000 0.030 0.000 1.313 263 F CB 0.002 39.022 39.000 0.033 0.000 1.024 263 F HN 0.144 nan 8.300 nan 0.000 0.495 264 N N 0.498 119.288 118.700 0.151 0.000 2.275 264 N HA -0.003 4.904 4.740 0.279 0.000 0.236 264 N C 0.499 176.018 175.510 0.014 0.000 1.154 264 N CA 0.348 53.441 53.050 0.072 0.000 0.866 264 N CB -0.343 38.229 38.487 0.143 0.000 1.093 264 N HN 0.464 nan 8.380 nan 0.000 0.515 265 N N 0.610 119.306 118.700 -0.007 0.000 2.412 265 N HA -0.063 4.844 4.740 0.279 0.000 0.184 265 N C -0.351 175.146 175.510 -0.022 0.000 1.101 265 N CA 0.304 53.350 53.050 -0.006 0.000 0.881 265 N CB 0.106 38.595 38.487 0.004 0.000 0.969 265 N HN -0.159 nan 8.380 nan 0.000 0.459 266 D N -0.708 119.663 120.400 -0.048 0.000 3.017 266 D HA -0.128 4.679 4.640 0.279 0.000 0.220 266 D C -0.651 175.623 176.300 -0.043 0.000 1.141 266 D CA 0.555 54.525 54.000 -0.050 0.000 0.848 266 D CB -1.513 39.269 40.800 -0.030 0.000 1.102 266 D HN 0.391 nan 8.370 nan 0.000 0.427 267 L N 0.000 121.195 121.223 -0.047 0.000 2.949 267 L HA 0.000 4.508 4.340 0.279 0.000 0.249 267 L CA 0.000 54.821 54.840 -0.031 0.000 0.813 267 L CB 0.000 42.051 42.059 -0.013 0.000 0.961 267 L HN 0.000 nan 8.230 nan 0.000 0.502