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 3ia2_1_B DATA FIRST_RESID 1 DATA SEQUENCE STFVAKDGTQ IYFKDWGSGK PVLFSHGWLL DADMWEYQME YLSSRGYRTI DATA SEQUENCE AFDRRGFGRS DQPWTGNDYD TFADDIAQLI EHLDLKEVTL VGFSMGGGDV DATA SEQUENCE ARYIARHGSA RVAGLVLLGA VTPLFGQKPD YPQGVPLDVF ARFKTELLKD DATA SEQUENCE RAQFISDFNA PFYGINKGQV VSQGVQTQTL QIALLASLKA TVDCVTAFAE DATA SEQUENCE TDFRPDMAKI DVPTLVIHGD GDQIVPFETT GKVAAELIKG AELKVYKDAP DATA SEQUENCE HGFAVTHAQQ LNEDLLAFLK R 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 0.000 174.130 174.600 -0.783 0.000 1.055 1 S CA 0.000 57.715 58.200 -0.808 0.000 1.107 1 S CB 0.000 62.391 63.200 -1.349 0.000 0.593 2 T N -0.290 114.082 114.554 -0.303 0.000 2.900 2 T HA 0.882 5.231 4.350 -0.000 0.000 0.303 2 T C -1.088 173.792 174.700 0.299 0.000 1.142 2 T CA -0.900 61.209 62.100 0.015 0.000 1.007 2 T CB 1.418 70.305 68.868 0.033 0.000 1.156 2 T HN 0.920 nan 8.240 nan 0.000 0.490 3 F N -0.350 119.685 119.950 0.140 0.000 2.613 3 F HA 0.856 5.383 4.527 -0.000 0.000 0.314 3 F C -1.733 174.086 175.800 0.031 0.000 1.075 3 F CA -1.573 56.424 58.000 -0.006 0.000 0.945 3 F CB 1.260 39.972 39.000 -0.480 0.000 1.310 3 F HN 0.465 nan 8.300 nan 0.000 0.467 4 V N 3.001 122.993 119.914 0.131 0.000 2.370 4 V HA 0.702 4.822 4.120 -0.000 0.000 0.283 4 V C 0.600 176.780 176.094 0.142 0.000 1.023 4 V CA -0.519 61.795 62.300 0.023 0.000 0.857 4 V CB 0.525 32.397 31.823 0.082 0.000 0.985 4 V HN 1.166 nan 8.190 nan 0.000 0.443 5 A N 4.241 127.071 122.820 0.018 0.000 2.366 5 A HA 0.274 4.594 4.320 -0.000 0.000 0.250 5 A C 1.538 179.199 177.584 0.128 0.000 1.099 5 A CA 0.094 52.223 52.037 0.155 0.000 0.794 5 A CB 0.114 19.167 19.000 0.088 0.000 1.056 5 A HN 0.937 nan 8.150 nan 0.000 0.499 6 K N -0.234 120.244 120.400 0.131 0.000 2.113 6 K HA -0.221 4.098 4.320 -0.000 0.000 0.208 6 K C 0.879 177.525 176.600 0.077 0.000 1.047 6 K CA 2.152 58.498 56.287 0.099 0.000 0.928 6 K CB -0.169 32.385 32.500 0.090 0.000 0.716 6 K HN 0.863 nan 8.250 nan 0.000 0.446 7 D N -1.704 118.739 120.400 0.072 0.000 2.340 7 D HA 0.030 4.670 4.640 -0.000 0.000 0.220 7 D C 1.007 177.340 176.300 0.055 0.000 1.039 7 D CA 0.855 54.891 54.000 0.060 0.000 0.866 7 D CB 0.368 41.204 40.800 0.060 0.000 0.913 7 D HN 0.436 nan 8.370 nan 0.000 0.523 8 G N -0.657 108.175 108.800 0.053 0.000 2.179 8 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.220 8 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.220 8 G C 0.351 175.267 174.900 0.026 0.000 0.990 8 G CA 0.104 45.230 45.100 0.043 0.000 0.646 8 G HN 0.414 nan 8.290 nan 0.000 0.517 9 T N 1.649 116.215 114.554 0.020 0.000 2.817 9 T HA 0.371 4.721 4.350 -0.000 0.000 0.295 9 T C 0.443 175.099 174.700 -0.074 0.000 0.958 9 T CA 0.506 62.605 62.100 -0.001 0.000 1.157 9 T CB 1.322 70.204 68.868 0.023 0.000 0.898 9 T HN 0.499 nan 8.240 nan 0.000 0.536 10 Q N 3.998 123.763 119.800 -0.058 0.000 2.295 10 Q HA 0.238 4.578 4.340 -0.000 0.000 0.259 10 Q C -0.790 175.131 176.000 -0.132 0.000 0.976 10 Q CA -0.436 55.305 55.803 -0.103 0.000 0.923 10 Q CB 0.314 29.038 28.738 -0.023 0.000 1.185 10 Q HN 0.468 nan 8.270 nan 0.000 0.410 11 I N 5.110 125.478 120.570 -0.338 0.000 2.339 11 I HA 0.156 4.326 4.170 -0.000 0.000 0.290 11 I C -0.463 175.668 176.117 0.024 0.000 0.994 11 I CA -0.732 60.426 61.300 -0.237 0.000 1.191 11 I CB 0.670 38.285 38.000 -0.641 0.000 1.343 11 I HN 0.692 nan 8.210 nan 0.000 0.458 12 Y N 8.585 128.936 120.300 0.086 0.000 2.309 12 Y HA 0.512 5.062 4.550 -0.000 0.000 0.327 12 Y C -0.659 175.428 175.900 0.312 0.000 1.172 12 Y CA -0.266 57.905 58.100 0.119 0.000 1.280 12 Y CB 0.836 39.332 38.460 0.060 0.000 1.234 12 Y HN 0.436 nan 8.280 nan 0.000 0.512 13 F N 2.491 122.099 119.950 -0.570 0.000 2.686 13 F HA 0.697 5.224 4.527 -0.000 0.000 0.311 13 F C -2.073 173.396 175.800 -0.552 0.000 1.128 13 F CA -1.565 56.242 58.000 -0.323 0.000 0.946 13 F CB 1.378 40.396 39.000 0.031 0.000 1.336 13 F HN 0.282 nan 8.300 nan 0.000 0.457 14 K N 1.062 121.376 120.400 -0.144 0.000 2.270 14 K HA 0.435 4.755 4.320 -0.000 0.000 0.255 14 K C -1.879 174.707 176.600 -0.025 0.000 0.936 14 K CA -0.913 55.212 56.287 -0.269 0.000 0.809 14 K CB 2.040 34.215 32.500 -0.543 0.000 1.131 14 K HN 0.661 nan 8.250 nan 0.000 0.427 15 D N 2.660 123.099 120.400 0.066 0.000 2.421 15 D HA 0.231 4.871 4.640 -0.000 0.000 0.254 15 D C -1.386 175.134 176.300 0.367 0.000 1.238 15 D CA -0.394 53.746 54.000 0.233 0.000 0.919 15 D CB 0.583 41.597 40.800 0.356 0.000 1.152 15 D HN 0.302 nan 8.370 nan 0.000 0.552 16 W N 2.930 124.306 121.300 0.127 0.000 2.606 16 W HA 0.654 5.314 4.660 -0.000 0.000 0.332 16 W C 0.962 177.539 176.519 0.097 0.000 1.052 16 W CA -0.540 56.862 57.345 0.096 0.000 1.223 16 W CB 1.188 30.702 29.460 0.091 0.000 1.383 16 W HN 0.639 nan 8.180 nan 0.000 0.524 17 G N 1.387 110.348 108.800 0.268 0.000 2.698 17 G HA2 0.100 4.060 3.960 -0.000 0.000 0.233 17 G HA3 0.100 4.060 3.960 -0.000 0.000 0.233 17 G C -0.433 174.548 174.900 0.135 0.000 1.352 17 G CA -0.158 45.041 45.100 0.166 0.000 0.879 17 G HN 1.256 nan 8.290 nan 0.000 0.567 18 S N -1.214 114.542 115.700 0.094 0.000 2.618 18 S HA 1.090 5.560 4.470 -0.000 0.000 0.277 18 S C 0.470 175.093 174.600 0.038 0.000 1.138 18 S CA 0.627 58.866 58.200 0.065 0.000 0.844 18 S CB 1.795 65.017 63.200 0.037 0.000 1.127 18 S HN 3.151 nan 8.310 nan 0.000 0.474 19 G N 1.021 109.835 108.800 0.024 0.000 2.352 19 G HA2 0.050 4.010 3.960 -0.000 0.000 0.324 19 G HA3 0.050 4.010 3.960 -0.000 0.000 0.324 19 G C -1.481 173.445 174.900 0.044 0.000 1.249 19 G CA -0.967 44.125 45.100 -0.013 0.000 1.053 19 G HN 0.859 nan 8.290 nan 0.000 0.492 20 K N 1.942 122.378 120.400 0.060 0.000 2.448 20 K HA 0.331 4.651 4.320 -0.000 0.000 0.278 20 K C -2.126 174.592 176.600 0.196 0.000 1.009 20 K CA -0.568 55.799 56.287 0.135 0.000 0.995 20 K CB 0.799 33.409 32.500 0.183 0.000 0.917 20 K HN 0.321 nan 8.250 nan 0.000 0.481 21 P HA 0.127 nan 4.420 nan 0.000 0.284 21 P C -0.888 176.424 177.300 0.020 0.000 1.253 21 P CA -0.441 62.705 63.100 0.076 0.000 0.800 21 P CB 1.079 32.794 31.700 0.025 0.000 0.961 22 V N 4.643 124.548 119.914 -0.015 0.000 2.444 22 V HA 0.363 4.483 4.120 -0.000 0.000 0.294 22 V C 0.132 176.041 176.094 -0.309 0.000 1.022 22 V CA -0.668 61.506 62.300 -0.210 0.000 0.850 22 V CB 1.665 33.339 31.823 -0.249 0.000 0.992 22 V HN 0.469 nan 8.190 nan 0.000 0.426 23 L N 5.410 126.390 121.223 -0.405 0.000 2.305 23 L HA 0.689 5.029 4.340 -0.000 0.000 0.284 23 L C -1.316 175.253 176.870 -0.501 0.000 1.013 23 L CA -0.262 54.399 54.840 -0.298 0.000 0.819 23 L CB 1.110 43.063 42.059 -0.178 0.000 1.227 23 L HN 0.498 nan 8.230 nan 0.000 0.417 24 F N 2.949 122.678 119.950 -0.369 0.000 2.421 24 F HA 0.416 4.943 4.527 -0.000 0.000 0.337 24 F C 0.489 176.023 175.800 -0.443 0.000 1.105 24 F CA -0.332 57.199 58.000 -0.781 0.000 1.049 24 F CB 2.049 40.041 39.000 -1.681 0.000 1.139 24 F HN 0.344 nan 8.300 nan 0.000 0.479 25 S N 2.579 118.242 115.700 -0.062 0.000 2.640 25 S HA 0.369 4.839 4.470 -0.000 0.000 0.320 25 S C -0.641 174.171 174.600 0.353 0.000 1.097 25 S CA -0.785 57.429 58.200 0.023 0.000 1.092 25 S CB -0.277 63.005 63.200 0.136 0.000 0.988 25 S HN 0.714 nan 8.310 nan 0.000 0.470 26 H N 2.582 121.831 119.070 0.298 0.000 2.660 26 H HA 0.698 5.254 4.556 -0.000 0.000 0.374 26 H C 0.918 176.322 175.328 0.127 0.000 1.291 26 H CA -0.030 56.170 56.048 0.254 0.000 1.437 26 H CB 0.005 29.747 29.762 -0.033 0.000 1.509 26 H HN 0.584 nan 8.280 nan 0.000 0.614 27 G N -0.948 108.075 108.800 0.373 0.000 2.525 27 G HA2 0.154 4.114 3.960 -0.000 0.000 0.287 27 G HA3 0.154 4.114 3.960 -0.000 0.000 0.287 27 G C -1.162 173.894 174.900 0.261 0.000 1.350 27 G CA -1.051 44.228 45.100 0.299 0.000 1.039 27 G HN 0.760 nan 8.290 nan 0.000 0.513 28 W N -0.091 121.229 121.300 0.033 0.000 2.193 28 W HA 0.343 5.003 4.660 -0.000 0.000 0.338 28 W C 1.068 177.594 176.519 0.013 0.000 1.310 28 W CA 0.385 57.723 57.345 -0.011 0.000 1.243 28 W CB -0.056 29.493 29.460 0.149 0.000 1.165 28 W HN 0.527 nan 8.180 nan 0.000 0.566 29 L N 1.784 122.830 121.223 -0.296 0.000 3.395 29 L HA -0.377 3.963 4.340 -0.000 0.000 0.399 29 L C 1.015 177.816 176.870 -0.116 0.000 0.701 29 L CA 0.996 55.677 54.840 -0.264 0.000 2.975 29 L CB -1.728 40.019 42.059 -0.521 0.000 0.774 29 L HN 0.477 nan 8.230 nan 0.000 0.717 30 L N 0.066 121.193 121.223 -0.160 0.000 2.855 30 L HA 0.511 4.851 4.340 -0.000 0.000 0.204 30 L C 0.340 176.890 176.870 -0.533 0.000 1.206 30 L CA 0.210 54.895 54.840 -0.259 0.000 0.942 30 L CB 0.192 42.110 42.059 -0.234 0.000 1.832 30 L HN 0.284 nan 8.230 nan 0.000 0.522 31 D N -2.393 117.596 120.400 -0.686 0.000 2.946 31 D HA 0.248 4.888 4.640 -0.000 0.000 0.337 31 D C 0.238 176.219 176.300 -0.533 0.000 1.332 31 D CA -0.040 53.401 54.000 -0.932 0.000 0.935 31 D CB 0.709 41.285 40.800 -0.373 0.000 1.440 31 D HN 0.400 nan 8.370 nan 0.000 0.540 32 A N -0.415 122.293 122.820 -0.188 0.000 2.076 32 A HA -0.135 4.185 4.320 -0.000 0.000 0.220 32 A C 1.299 178.874 177.584 -0.015 0.000 1.160 32 A CA 1.926 53.998 52.037 0.058 0.000 0.653 32 A CB -0.937 18.149 19.000 0.143 0.000 0.801 32 A HN 0.500 nan 8.150 nan 0.000 0.455 33 D N -0.084 120.252 120.400 -0.106 0.000 2.263 33 D HA -0.159 4.481 4.640 -0.000 0.000 0.208 33 D C 1.929 178.131 176.300 -0.164 0.000 0.971 33 D CA 1.508 55.441 54.000 -0.112 0.000 0.867 33 D CB -0.446 40.294 40.800 -0.100 0.000 0.929 33 D HN 0.803 nan 8.370 nan 0.000 0.492 34 M N -2.476 116.947 119.600 -0.295 0.000 2.446 34 M HA -0.055 4.425 4.480 -0.000 0.000 0.263 34 M C 1.113 177.108 176.300 -0.507 0.000 1.066 34 M CA 1.216 56.248 55.300 -0.447 0.000 1.087 34 M CB -0.413 31.787 32.600 -0.668 0.000 1.406 34 M HN -0.029 nan 8.290 nan 0.000 0.459 35 W N 1.907 123.074 121.300 -0.222 0.000 3.278 35 W HA 0.156 4.816 4.660 -0.000 0.000 0.308 35 W C 2.066 178.396 176.519 -0.314 0.000 1.253 35 W CA 0.068 57.194 57.345 -0.366 0.000 1.759 35 W CB 0.046 29.142 29.460 -0.608 0.000 1.093 35 W HN 0.431 nan 8.180 nan 0.000 0.648 36 E N 0.072 120.242 120.200 -0.050 0.000 2.130 36 E HA -0.298 4.052 4.350 -0.000 0.000 0.196 36 E C 1.183 177.748 176.600 -0.058 0.000 0.998 36 E CA 1.606 57.953 56.400 -0.087 0.000 0.806 36 E CB -1.062 28.529 29.700 -0.183 0.000 0.738 36 E HN 0.382 nan 8.360 nan 0.000 0.459 37 Y N 1.139 121.479 120.300 0.066 0.000 2.263 37 Y HA -0.076 4.474 4.550 -0.000 0.000 0.292 37 Y C 2.543 178.520 175.900 0.128 0.000 1.130 37 Y CA 1.278 59.434 58.100 0.094 0.000 1.179 37 Y CB -0.168 38.315 38.460 0.038 0.000 0.998 37 Y HN 0.022 nan 8.280 nan 0.000 0.532 38 Q N -0.345 119.580 119.800 0.208 0.000 2.119 38 Q HA -0.133 4.207 4.340 -0.000 0.000 0.201 38 Q C 2.220 178.325 176.000 0.176 0.000 0.972 38 Q CA 1.525 57.428 55.803 0.167 0.000 0.847 38 Q CB -0.321 28.470 28.738 0.088 0.000 0.903 38 Q HN 0.514 nan 8.270 nan 0.000 0.433 39 M N -0.083 119.542 119.600 0.041 0.000 2.086 39 M HA -0.167 4.313 4.480 -0.000 0.000 0.261 39 M C 2.130 178.659 176.300 0.382 0.000 1.067 39 M CA 1.370 56.775 55.300 0.175 0.000 1.116 39 M CB -0.283 32.339 32.600 0.036 0.000 1.348 39 M HN 0.167 nan 8.290 nan 0.000 0.407 40 E N 0.174 120.602 120.200 0.378 0.000 2.077 40 E HA -0.227 4.123 4.350 -0.000 0.000 0.193 40 E C 1.879 178.632 176.600 0.255 0.000 0.989 40 E CA 1.538 58.106 56.400 0.281 0.000 0.800 40 E CB -0.312 29.497 29.700 0.182 0.000 0.746 40 E HN 0.562 nan 8.360 nan 0.000 0.452 41 Y N 0.973 121.383 120.300 0.184 0.000 2.128 41 Y HA -0.190 4.360 4.550 -0.000 0.000 0.284 41 Y C 2.324 178.340 175.900 0.193 0.000 1.154 41 Y CA 1.890 60.093 58.100 0.172 0.000 1.149 41 Y CB -0.243 38.322 38.460 0.175 0.000 0.976 41 Y HN -0.006 nan 8.280 nan 0.000 0.505 42 L N -1.445 120.007 121.223 0.381 0.000 2.131 42 L HA -0.148 4.192 4.340 -0.000 0.000 0.206 42 L C 2.424 179.486 176.870 0.319 0.000 1.087 42 L CA 1.206 56.254 54.840 0.348 0.000 0.767 42 L CB -0.551 41.726 42.059 0.363 0.000 0.917 42 L HN 0.062 nan 8.230 nan 0.000 0.441 43 S N -0.332 115.540 115.700 0.287 0.000 2.453 43 S HA -0.103 4.367 4.470 -0.000 0.000 0.231 43 S C 1.995 176.669 174.600 0.123 0.000 1.005 43 S CA 1.257 59.599 58.200 0.237 0.000 0.949 43 S CB -0.093 63.279 63.200 0.286 0.000 0.774 43 S HN 0.561 nan 8.310 nan 0.000 0.510 44 S N 0.802 116.547 115.700 0.076 0.000 2.603 44 S HA 0.185 4.655 4.470 -0.000 0.000 0.220 44 S C 1.011 175.597 174.600 -0.023 0.000 0.967 44 S CA -0.068 58.135 58.200 0.004 0.000 0.920 44 S CB -0.046 63.140 63.200 -0.023 0.000 0.773 44 S HN 0.333 nan 8.310 nan 0.000 0.529 45 R N 0.351 120.859 120.500 0.014 0.000 2.662 45 R HA 0.389 4.729 4.340 -0.000 0.000 0.396 45 R C 0.873 177.178 176.300 0.009 0.000 1.096 45 R CA 0.254 56.359 56.100 0.008 0.000 1.081 45 R CB 0.610 30.899 30.300 -0.018 0.000 1.382 45 R HN 0.447 nan 8.270 nan 0.000 0.580 46 G N 0.113 108.888 108.800 -0.043 0.000 2.141 46 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.231 46 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.231 46 G C -0.434 174.244 174.900 -0.370 0.000 0.984 46 G CA -0.290 44.682 45.100 -0.212 0.000 0.660 46 G HN 0.264 nan 8.290 nan 0.000 0.525 47 Y N -0.556 119.785 120.300 0.069 0.000 2.509 47 Y HA 0.723 5.273 4.550 -0.000 0.000 0.341 47 Y C 0.692 176.661 175.900 0.115 0.000 1.038 47 Y CA -1.148 57.005 58.100 0.088 0.000 1.089 47 Y CB 1.236 39.762 38.460 0.111 0.000 1.241 47 Y HN 0.165 nan 8.280 nan 0.000 0.468 48 R N 1.389 122.053 120.500 0.273 0.000 2.265 48 R HA 0.463 4.803 4.340 -0.000 0.000 0.319 48 R C -1.039 175.407 176.300 0.242 0.000 1.006 48 R CA -0.337 55.898 56.100 0.225 0.000 0.880 48 R CB 0.575 30.969 30.300 0.156 0.000 1.077 48 R HN 0.854 nan 8.270 nan 0.000 0.454 49 T N 2.215 116.935 114.554 0.277 0.000 2.829 49 T HA 0.596 4.946 4.350 -0.000 0.000 0.280 49 T C -0.177 174.635 174.700 0.187 0.000 0.999 49 T CA -0.796 61.472 62.100 0.280 0.000 0.983 49 T CB 1.245 70.337 68.868 0.373 0.000 0.968 49 T HN 0.390 nan 8.240 nan 0.000 0.446 50 I N 1.770 122.439 120.570 0.164 0.000 2.545 50 I HA 0.755 4.925 4.170 -0.000 0.000 0.292 50 I C -0.265 175.942 176.117 0.149 0.000 1.040 50 I CA -0.935 60.435 61.300 0.116 0.000 1.068 50 I CB 2.201 40.241 38.000 0.066 0.000 1.251 50 I HN 1.055 nan 8.210 nan 0.000 0.424 51 A N 5.362 128.258 122.820 0.126 0.000 2.459 51 A HA 0.842 5.162 4.320 -0.000 0.000 0.296 51 A C -1.144 176.598 177.584 0.264 0.000 1.039 51 A CA -0.495 51.627 52.037 0.142 0.000 0.698 51 A CB 0.892 19.910 19.000 0.030 0.000 1.261 51 A HN 0.601 nan 8.150 nan 0.000 0.405 52 F N 0.085 120.176 119.950 0.236 0.000 2.523 52 F HA 0.814 5.341 4.527 -0.000 0.000 0.329 52 F C -0.737 175.297 175.800 0.390 0.000 1.061 52 F CA -1.324 56.858 58.000 0.304 0.000 0.967 52 F CB 1.060 40.209 39.000 0.248 0.000 1.218 52 F HN 0.326 nan 8.300 nan 0.000 0.480 53 D N 1.968 122.662 120.400 0.490 0.000 2.313 53 D HA 0.194 4.834 4.640 -0.000 0.000 0.239 53 D C -0.055 176.598 176.300 0.589 0.000 1.142 53 D CA -0.264 53.990 54.000 0.423 0.000 0.847 53 D CB 1.194 42.191 40.800 0.328 0.000 1.082 53 D HN 0.628 nan 8.370 nan 0.000 0.480 54 R N 2.154 123.026 120.500 0.620 0.000 2.640 54 R HA -0.014 4.326 4.340 -0.000 0.000 0.270 54 R C 0.386 176.968 176.300 0.470 0.000 1.024 54 R CA -0.505 55.862 56.100 0.445 0.000 1.085 54 R CB 0.604 30.862 30.300 -0.070 0.000 0.963 54 R HN 0.470 nan 8.270 nan 0.000 0.426 55 R N 2.765 123.491 120.500 0.375 0.000 2.523 55 R HA 0.037 4.377 4.340 -0.000 0.000 0.281 55 R C 0.638 177.150 176.300 0.353 0.000 0.969 55 R CA 0.618 56.908 56.100 0.316 0.000 1.093 55 R CB 0.033 30.509 30.300 0.293 0.000 0.917 55 R HN 0.899 nan 8.270 nan 0.000 0.408 56 G N 1.435 110.337 108.800 0.170 0.000 2.175 56 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.244 56 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.244 56 G C -0.361 174.294 174.900 -0.409 0.000 0.982 56 G CA 0.093 45.138 45.100 -0.093 0.000 0.641 56 G HN 0.553 nan 8.290 nan 0.000 0.527 57 F N -0.259 119.741 119.950 0.084 0.000 2.593 57 F HA 0.646 5.173 4.527 -0.000 0.000 0.320 57 F C 1.366 177.166 175.800 -0.001 0.000 1.060 57 F CA 0.329 58.354 58.000 0.041 0.000 0.940 57 F CB 1.410 40.469 39.000 0.098 0.000 1.268 57 F HN 0.818 nan 8.300 nan 0.000 0.475 58 G N 1.888 110.748 108.800 0.101 0.000 2.651 58 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.315 58 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.315 58 G C 0.815 175.682 174.900 -0.056 0.000 1.258 58 G CA 0.674 45.761 45.100 -0.021 0.000 1.002 58 G HN 0.704 nan 8.290 nan 0.000 0.551 59 R N 0.777 121.211 120.500 -0.110 0.000 2.334 59 R HA 0.423 4.763 4.340 -0.000 0.000 0.220 59 R C 0.938 177.235 176.300 -0.005 0.000 0.917 59 R CA 0.471 56.472 56.100 -0.164 0.000 1.073 59 R CB 0.311 30.291 30.300 -0.533 0.000 1.056 59 R HN 0.292 nan 8.270 nan 0.000 0.506 60 S N 0.596 116.344 115.700 0.081 0.000 2.652 60 S HA 0.116 4.586 4.470 -0.000 0.000 0.270 60 S C -0.113 174.523 174.600 0.059 0.000 1.243 60 S CA -0.735 57.533 58.200 0.113 0.000 0.999 60 S CB 0.953 64.263 63.200 0.183 0.000 0.973 60 S HN 0.067 nan 8.310 nan 0.000 0.544 61 D N 1.536 121.964 120.400 0.048 0.000 2.362 61 D HA 0.105 4.745 4.640 -0.000 0.000 0.238 61 D C 0.014 176.338 176.300 0.041 0.000 1.212 61 D CA 0.450 54.471 54.000 0.034 0.000 0.902 61 D CB 0.299 41.117 40.800 0.029 0.000 1.180 61 D HN 0.408 nan 8.370 nan 0.000 0.445 62 Q N 1.115 120.934 119.800 0.032 0.000 2.788 62 Q HA 0.279 4.619 4.340 -0.000 0.000 0.261 62 Q C -2.094 173.949 176.000 0.071 0.000 1.029 62 Q CA -1.498 54.322 55.803 0.028 0.000 0.848 62 Q CB 1.355 30.091 28.738 -0.004 0.000 1.185 62 Q HN 0.254 nan 8.270 nan 0.000 0.482 63 P HA -0.099 nan 4.420 nan 0.000 0.271 63 P C 0.114 177.510 177.300 0.159 0.000 1.218 63 P CA -0.324 62.849 63.100 0.122 0.000 0.780 63 P CB 1.166 32.928 31.700 0.103 0.000 0.901 64 W N 3.244 124.550 121.300 0.010 0.000 2.436 64 W HA -0.070 4.590 4.660 -0.000 0.000 0.284 64 W C -0.096 176.428 176.519 0.009 0.000 1.225 64 W CA 1.385 58.733 57.345 0.005 0.000 1.271 64 W CB 0.197 29.656 29.460 -0.001 0.000 1.114 64 W HN 0.390 nan 8.180 nan 0.000 0.559 65 T N -3.382 111.212 114.554 0.067 0.000 2.949 65 T HA 0.556 4.906 4.350 -0.000 0.000 0.287 65 T C 0.840 175.522 174.700 -0.031 0.000 1.034 65 T CA 0.228 62.307 62.100 -0.034 0.000 1.018 65 T CB 1.523 70.431 68.868 0.066 0.000 1.135 65 T HN 0.371 nan 8.240 nan 0.000 0.532 66 G N 1.223 109.977 108.800 -0.077 0.000 2.141 66 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.242 66 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.242 66 G C 0.109 174.900 174.900 -0.182 0.000 0.982 66 G CA -0.248 44.797 45.100 -0.091 0.000 0.662 66 G HN 0.822 nan 8.290 nan 0.000 0.527 67 N N 1.935 120.525 118.700 -0.183 0.000 3.303 67 N HA 0.374 5.114 4.740 -0.000 0.000 0.304 67 N C -0.192 175.025 175.510 -0.489 0.000 1.302 67 N CA 1.027 53.969 53.050 -0.181 0.000 1.213 67 N CB 0.330 38.825 38.487 0.014 0.000 1.481 67 N HN 0.867 nan 8.380 nan 0.000 0.546 68 D N -2.733 117.078 120.400 -0.981 0.000 2.570 68 D HA 0.160 4.800 4.640 -0.000 0.000 0.244 68 D C 0.393 176.081 176.300 -1.020 0.000 1.178 68 D CA -0.746 52.796 54.000 -0.763 0.000 0.881 68 D CB 0.383 40.976 40.800 -0.345 0.000 1.453 68 D HN -0.175 nan 8.370 nan 0.000 0.447 69 Y N 0.180 120.286 120.300 -0.322 0.000 2.242 69 Y HA -0.092 4.458 4.550 -0.000 0.000 0.291 69 Y C 1.603 177.522 175.900 0.032 0.000 1.137 69 Y CA 1.388 59.503 58.100 0.026 0.000 1.181 69 Y CB -0.229 38.377 38.460 0.245 0.000 0.989 69 Y HN 0.449 nan 8.280 nan 0.000 0.527 70 D N -0.986 119.468 120.400 0.090 0.000 2.123 70 D HA -0.151 4.489 4.640 -0.000 0.000 0.196 70 D C 2.112 178.456 176.300 0.074 0.000 0.992 70 D CA 1.954 56.004 54.000 0.083 0.000 0.833 70 D CB -0.503 40.308 40.800 0.018 0.000 0.954 70 D HN 0.269 nan 8.370 nan 0.000 0.455 71 T N 0.685 115.204 114.554 -0.059 0.000 2.777 71 T HA -0.102 4.248 4.350 -0.000 0.000 0.266 71 T C 1.718 176.492 174.700 0.124 0.000 1.040 71 T CA 0.582 62.668 62.100 -0.023 0.000 1.141 71 T CB -0.334 68.456 68.868 -0.131 0.000 0.868 71 T HN 0.028 nan 8.240 nan 0.000 0.444 72 F N 2.054 122.075 119.950 0.118 0.000 2.126 72 F HA 0.006 4.533 4.527 -0.000 0.000 0.299 72 F C 2.719 178.606 175.800 0.145 0.000 1.096 72 F CA 0.253 58.329 58.000 0.127 0.000 1.255 72 F CB -1.509 37.562 39.000 0.118 0.000 0.997 72 F HN 0.162 nan 8.300 nan 0.000 0.479 73 A N -0.039 123.021 122.820 0.400 0.000 1.902 73 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 73 A C 1.955 179.716 177.584 0.294 0.000 1.181 73 A CA 1.976 54.233 52.037 0.366 0.000 0.623 73 A CB -0.810 18.433 19.000 0.405 0.000 0.818 73 A HN 0.275 nan 8.150 nan 0.000 0.443 74 D N 0.140 120.704 120.400 0.273 0.000 2.183 74 D HA -0.081 4.559 4.640 -0.000 0.000 0.203 74 D C 1.249 177.598 176.300 0.082 0.000 0.969 74 D CA 1.059 55.189 54.000 0.217 0.000 0.842 74 D CB -0.340 40.594 40.800 0.223 0.000 0.957 74 D HN 0.366 nan 8.370 nan 0.000 0.484 75 D N 0.374 120.838 120.400 0.107 0.000 2.097 75 D HA -0.090 4.550 4.640 -0.000 0.000 0.195 75 D C 2.269 178.488 176.300 -0.135 0.000 0.989 75 D CA 0.465 54.516 54.000 0.086 0.000 0.827 75 D CB -0.208 40.669 40.800 0.128 0.000 0.966 75 D HN 0.262 nan 8.370 nan 0.000 0.456 76 I N 1.116 121.536 120.570 -0.249 0.000 2.226 76 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 76 I C 2.468 178.257 176.117 -0.546 0.000 1.100 76 I CA 0.979 61.985 61.300 -0.490 0.000 1.374 76 I CB -0.211 37.541 38.000 -0.414 0.000 1.057 76 I HN -0.073 nan 8.210 nan 0.000 0.413 77 A N 0.158 122.740 122.820 -0.397 0.000 1.908 77 A HA -0.318 4.002 4.320 -0.000 0.000 0.218 77 A C 2.303 179.689 177.584 -0.329 0.000 1.181 77 A CA 2.128 53.942 52.037 -0.373 0.000 0.627 77 A CB -0.775 17.863 19.000 -0.604 0.000 0.818 77 A HN 0.525 nan 8.150 nan 0.000 0.445 78 Q N -1.023 118.597 119.800 -0.300 0.000 2.050 78 Q HA -0.175 4.165 4.340 -0.000 0.000 0.202 78 Q C 1.991 177.610 176.000 -0.635 0.000 0.980 78 Q CA 1.681 57.278 55.803 -0.343 0.000 0.840 78 Q CB -0.278 28.334 28.738 -0.210 0.000 0.898 78 Q HN 0.516 nan 8.270 nan 0.000 0.424 79 L N 0.756 121.426 121.223 -0.922 0.000 2.012 79 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 79 L C 2.021 178.536 176.870 -0.592 0.000 1.073 79 L CA 1.748 55.948 54.840 -1.067 0.000 0.748 79 L CB -0.554 40.960 42.059 -0.909 0.000 0.891 79 L HN 0.379 nan 8.230 nan 0.000 0.431 80 I N -0.655 119.629 120.570 -0.476 0.000 2.179 80 I HA -0.293 3.877 4.170 -0.000 0.000 0.242 80 I C 2.372 178.362 176.117 -0.212 0.000 1.088 80 I CA 1.594 62.699 61.300 -0.326 0.000 1.357 80 I CB -0.301 37.492 38.000 -0.345 0.000 1.051 80 I HN 0.366 nan 8.210 nan 0.000 0.409 81 E N -0.507 119.576 120.200 -0.195 0.000 2.107 81 E HA -0.257 4.093 4.350 -0.000 0.000 0.191 81 E C 1.983 178.515 176.600 -0.114 0.000 0.982 81 E CA 0.971 57.300 56.400 -0.120 0.000 0.809 81 E CB -0.233 29.413 29.700 -0.090 0.000 0.756 81 E HN 0.491 nan 8.360 nan 0.000 0.459 82 H N 0.921 119.824 119.070 -0.278 0.000 2.292 82 H HA -0.151 4.405 4.556 -0.000 0.000 0.292 82 H C 1.622 176.842 175.328 -0.179 0.000 1.100 82 H CA 1.856 57.747 56.048 -0.262 0.000 1.238 82 H CB -0.039 29.434 29.762 -0.482 0.000 1.355 82 H HN 0.062 nan 8.280 nan 0.000 0.484 83 L N -0.371 120.789 121.223 -0.105 0.000 2.592 83 L HA 0.066 4.406 4.340 -0.000 0.000 0.227 83 L C 0.451 177.272 176.870 -0.081 0.000 1.127 83 L CA 0.447 55.234 54.840 -0.088 0.000 0.884 83 L CB 0.129 42.150 42.059 -0.063 0.000 1.065 83 L HN 0.340 nan 8.230 nan 0.000 0.457 84 D N 1.383 121.728 120.400 -0.090 0.000 2.689 84 D HA -0.202 4.438 4.640 -0.000 0.000 0.237 84 D C -0.104 176.167 176.300 -0.048 0.000 1.148 84 D CA 0.523 54.485 54.000 -0.063 0.000 0.656 84 D CB -0.886 39.883 40.800 -0.051 0.000 1.050 84 D HN 0.159 nan 8.370 nan 0.000 0.426 85 L N 0.126 121.312 121.223 -0.063 0.000 2.426 85 L HA 0.295 4.634 4.340 -0.000 0.000 0.271 85 L C 1.161 178.015 176.870 -0.027 0.000 1.169 85 L CA 0.283 55.094 54.840 -0.048 0.000 0.836 85 L CB 0.772 42.785 42.059 -0.077 0.000 1.112 85 L HN 0.002 nan 8.230 nan 0.000 0.465 86 K N 1.541 121.934 120.400 -0.011 0.000 2.477 86 K HA 0.329 4.649 4.320 -0.000 0.000 0.255 86 K C -0.576 176.030 176.600 0.009 0.000 0.952 86 K CA -0.855 55.434 56.287 0.002 0.000 0.826 86 K CB 1.955 34.457 32.500 0.003 0.000 1.331 86 K HN 0.488 nan 8.250 nan 0.000 0.437 87 E N -0.253 119.956 120.200 0.014 0.000 2.476 87 E HA -0.184 4.166 4.350 -0.000 0.000 0.251 87 E C -0.715 175.895 176.600 0.016 0.000 1.130 87 E CA 0.101 56.511 56.400 0.017 0.000 0.736 87 E CB -1.408 28.304 29.700 0.020 0.000 1.298 87 E HN 0.164 nan 8.360 nan 0.000 0.400 88 V N 1.109 121.026 119.914 0.006 0.000 2.614 88 V HA 0.084 4.204 4.120 -0.000 0.000 0.291 88 V C 0.903 176.986 176.094 -0.019 0.000 1.049 88 V CA 0.384 62.672 62.300 -0.019 0.000 1.038 88 V CB 1.609 33.403 31.823 -0.049 0.000 0.980 88 V HN 0.136 nan 8.190 nan 0.000 0.481 89 T N 7.031 121.555 114.554 -0.050 0.000 2.733 89 T HA 0.503 4.853 4.350 -0.000 0.000 0.294 89 T C -0.158 174.450 174.700 -0.154 0.000 0.956 89 T CA -0.236 61.836 62.100 -0.046 0.000 0.987 89 T CB 0.268 69.121 68.868 -0.024 0.000 0.920 89 T HN 0.352 nan 8.240 nan 0.000 0.470 90 L N 3.849 125.007 121.223 -0.109 0.000 2.305 90 L HA 0.584 4.924 4.340 -0.000 0.000 0.281 90 L C -0.352 176.381 176.870 -0.228 0.000 1.085 90 L CA -0.837 53.901 54.840 -0.169 0.000 0.813 90 L CB 1.004 43.028 42.059 -0.060 0.000 1.157 90 L HN 0.302 nan 8.230 nan 0.000 0.436 91 V N 2.305 121.992 119.914 -0.379 0.000 2.443 91 V HA 0.643 4.763 4.120 -0.000 0.000 0.293 91 V C 0.323 176.297 176.094 -0.201 0.000 1.021 91 V CA -0.488 61.593 62.300 -0.365 0.000 0.848 91 V CB 1.607 33.016 31.823 -0.691 0.000 0.998 91 V HN 0.876 nan 8.190 nan 0.000 0.424 92 G N 3.213 112.014 108.800 0.002 0.000 2.513 92 G HA2 0.671 4.631 3.960 -0.000 0.000 0.317 92 G HA3 0.671 4.631 3.960 -0.000 0.000 0.317 92 G C -1.610 173.471 174.900 0.302 0.000 1.277 92 G CA -0.512 44.680 45.100 0.155 0.000 0.955 92 G HN 0.483 nan 8.290 nan 0.000 0.484 93 F N 3.156 123.279 119.950 0.288 0.000 2.469 93 F HA 0.626 5.153 4.527 -0.000 0.000 0.332 93 F C 0.927 176.738 175.800 0.020 0.000 1.103 93 F CA 0.485 58.547 58.000 0.102 0.000 0.979 93 F CB 1.980 40.972 39.000 -0.014 0.000 1.137 93 F HN 0.864 nan 8.300 nan 0.000 0.463 94 S N 4.692 119.819 115.700 -0.954 0.000 4.114 94 S HA -0.392 4.078 4.470 -0.000 0.000 0.618 94 S C 1.522 175.937 174.600 -0.308 0.000 1.937 94 S CA 2.198 59.967 58.200 -0.718 0.000 4.228 94 S CB -1.493 61.226 63.200 -0.801 0.000 0.216 94 S HN 1.111 nan 8.310 nan 0.000 0.528 95 M N 1.175 120.673 119.600 -0.170 0.000 2.358 95 M HA 0.202 4.682 4.480 -0.000 0.000 0.264 95 M C 1.826 178.202 176.300 0.127 0.000 1.064 95 M CA 2.238 57.570 55.300 0.053 0.000 1.093 95 M CB -0.944 31.774 32.600 0.196 0.000 1.401 95 M HN 0.512 nan 8.290 nan 0.000 0.440 96 G N 0.361 109.179 108.800 0.031 0.000 2.534 96 G HA2 0.070 4.030 3.960 -0.000 0.000 0.217 96 G HA3 0.070 4.030 3.960 -0.000 0.000 0.217 96 G C 1.408 176.345 174.900 0.061 0.000 1.128 96 G CA 0.496 45.635 45.100 0.066 0.000 0.784 96 G HN 0.629 nan 8.290 nan 0.000 0.542 97 G N 0.823 109.603 108.800 -0.033 0.000 2.422 97 G HA2 0.078 4.038 3.960 -0.000 0.000 0.218 97 G HA3 0.078 4.038 3.960 -0.000 0.000 0.218 97 G C 1.673 176.423 174.900 -0.250 0.000 1.140 97 G CA 1.194 46.226 45.100 -0.114 0.000 0.775 97 G HN 0.477 nan 8.290 nan 0.000 0.545 98 G N 1.518 110.110 108.800 -0.348 0.000 2.402 98 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.216 98 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.216 98 G C 1.482 176.292 174.900 -0.149 0.000 1.162 98 G CA 1.518 46.103 45.100 -0.857 0.000 0.777 98 G HN 0.535 nan 8.290 nan 0.000 0.539 99 D N 0.992 121.598 120.400 0.344 0.000 2.234 99 D HA -0.104 4.536 4.640 -0.000 0.000 0.205 99 D C 2.567 179.048 176.300 0.301 0.000 0.962 99 D CA 1.320 55.608 54.000 0.480 0.000 0.855 99 D CB -0.830 40.306 40.800 0.560 0.000 0.951 99 D HN 0.427 nan 8.370 nan 0.000 0.500 100 V N -1.172 118.851 119.914 0.181 0.000 2.453 100 V HA 0.072 4.192 4.120 -0.000 0.000 0.247 100 V C 2.564 178.760 176.094 0.170 0.000 1.048 100 V CA 1.262 63.659 62.300 0.161 0.000 1.049 100 V CB -1.163 30.704 31.823 0.073 0.000 0.672 100 V HN 0.242 nan 8.190 nan 0.000 0.457 101 A N 1.045 123.901 122.820 0.060 0.000 1.877 101 A HA -0.184 4.136 4.320 -0.000 0.000 0.216 101 A C 2.379 180.040 177.584 0.128 0.000 1.186 101 A CA 2.166 54.225 52.037 0.038 0.000 0.620 101 A CB -0.670 18.267 19.000 -0.105 0.000 0.822 101 A HN 0.520 nan 8.150 nan 0.000 0.443 102 R N -1.275 119.348 120.500 0.205 0.000 2.148 102 R HA -0.139 4.201 4.340 -0.000 0.000 0.227 102 R C 1.826 178.278 176.300 0.253 0.000 1.103 102 R CA 1.761 58.018 56.100 0.262 0.000 0.983 102 R CB -1.078 29.449 30.300 0.379 0.000 0.874 102 R HN 0.651 nan 8.270 nan 0.000 0.451 103 Y N 0.285 120.697 120.300 0.187 0.000 2.145 103 Y HA -0.139 4.411 4.550 -0.000 0.000 0.286 103 Y C 1.730 177.743 175.900 0.189 0.000 1.145 103 Y CA 1.975 60.199 58.100 0.207 0.000 1.148 103 Y CB -0.291 38.230 38.460 0.101 0.000 0.981 103 Y HN 0.049 nan 8.280 nan 0.000 0.507 104 I N 0.353 120.876 120.570 -0.077 0.000 2.226 104 I HA -0.293 3.877 4.170 -0.000 0.000 0.245 104 I C 2.706 178.743 176.117 -0.132 0.000 1.100 104 I CA 1.167 62.356 61.300 -0.186 0.000 1.374 104 I CB -0.830 37.164 38.000 -0.011 0.000 1.057 104 I HN 0.360 nan 8.210 nan 0.000 0.413 105 A N 0.942 123.738 122.820 -0.040 0.000 1.902 105 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 105 A C 2.404 179.933 177.584 -0.091 0.000 1.181 105 A CA 1.629 53.644 52.037 -0.037 0.000 0.623 105 A CB -0.490 18.520 19.000 0.017 0.000 0.818 105 A HN 0.340 nan 8.150 nan 0.000 0.443 106 R N -2.067 118.365 120.500 -0.113 0.000 2.127 106 R HA 0.068 4.407 4.340 -0.000 0.000 0.217 106 R C 1.367 177.388 176.300 -0.466 0.000 1.074 106 R CA 1.159 57.103 56.100 -0.260 0.000 0.991 106 R CB -0.074 30.076 30.300 -0.250 0.000 0.895 106 R HN 0.660 nan 8.270 nan 0.000 0.450 107 H N -1.045 117.858 119.070 -0.279 0.000 2.986 107 H HA 0.261 4.817 4.556 -0.000 0.000 0.267 107 H C 0.834 175.986 175.328 -0.294 0.000 1.072 107 H CA 0.583 56.447 56.048 -0.305 0.000 1.202 107 H CB 1.291 30.796 29.762 -0.429 0.000 1.535 107 H HN 0.319 nan 8.280 nan 0.000 0.522 108 G N 1.161 109.841 108.800 -0.201 0.000 2.760 108 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.246 108 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.246 108 G C 0.524 175.337 174.900 -0.145 0.000 1.359 108 G CA 0.070 45.090 45.100 -0.134 0.000 0.861 108 G HN 0.378 nan 8.290 nan 0.000 0.541 109 S N -1.111 114.554 115.700 -0.058 0.000 2.664 109 S HA 0.601 5.071 4.470 -0.000 0.000 0.245 109 S C 1.986 176.598 174.600 0.019 0.000 1.019 109 S CA 0.925 59.120 58.200 -0.008 0.000 0.996 109 S CB 0.887 64.091 63.200 0.007 0.000 0.878 109 S HN 2.172 nan 8.310 nan 0.000 0.493 110 A N 2.785 125.612 122.820 0.012 0.000 1.978 110 A HA -0.037 4.283 4.320 -0.000 0.000 0.220 110 A C 2.221 179.825 177.584 0.035 0.000 1.170 110 A CA 1.088 53.137 52.037 0.020 0.000 0.636 110 A CB -0.402 18.607 19.000 0.015 0.000 0.810 110 A HN 0.579 nan 8.150 nan 0.000 0.448 111 R N -1.129 119.408 120.500 0.062 0.000 2.334 111 R HA 0.224 4.564 4.340 -0.000 0.000 0.216 111 R C -0.736 175.603 176.300 0.065 0.000 0.905 111 R CA -0.071 56.066 56.100 0.062 0.000 1.064 111 R CB 0.418 30.765 30.300 0.078 0.000 1.046 111 R HN 0.299 nan 8.270 nan 0.000 0.508 112 V N 0.452 120.411 119.914 0.075 0.000 2.398 112 V HA 0.313 4.433 4.120 -0.000 0.000 0.286 112 V C 0.596 176.718 176.094 0.047 0.000 1.026 112 V CA -0.256 62.089 62.300 0.075 0.000 0.868 112 V CB 1.537 33.428 31.823 0.114 0.000 0.982 112 V HN 0.162 nan 8.190 nan 0.000 0.443 113 A N 3.459 126.301 122.820 0.037 0.000 2.115 113 A HA 0.733 5.053 4.320 -0.000 0.000 0.211 113 A C 0.960 178.564 177.584 0.033 0.000 1.169 113 A CA 0.777 52.826 52.037 0.020 0.000 0.787 113 A CB 0.226 19.228 19.000 0.004 0.000 0.858 113 A HN 1.204 nan 8.150 nan 0.000 0.474 114 G N -1.541 107.308 108.800 0.082 0.000 2.523 114 G HA2 0.506 4.466 3.960 -0.000 0.000 0.291 114 G HA3 0.506 4.466 3.960 -0.000 0.000 0.291 114 G C -2.102 172.911 174.900 0.189 0.000 1.450 114 G CA -0.324 44.891 45.100 0.192 0.000 0.790 114 G HN 0.739 nan 8.290 nan 0.000 0.496 115 L N 0.265 121.610 121.223 0.203 0.000 2.431 115 L HA 0.859 5.198 4.340 -0.000 0.000 0.266 115 L C -1.155 175.637 176.870 -0.130 0.000 0.978 115 L CA -0.801 54.060 54.840 0.035 0.000 0.822 115 L CB 2.312 44.389 42.059 0.029 0.000 1.310 115 L HN 0.508 nan 8.230 nan 0.000 0.409 116 V N 6.002 125.806 119.914 -0.184 0.000 2.531 116 V HA 0.502 4.622 4.120 -0.000 0.000 0.301 116 V C -0.491 175.531 176.094 -0.120 0.000 1.034 116 V CA -0.473 61.670 62.300 -0.262 0.000 0.865 116 V CB 1.705 33.340 31.823 -0.314 0.000 0.995 116 V HN 0.615 nan 8.190 nan 0.000 0.424 117 L N 6.192 127.363 121.223 -0.086 0.000 2.294 117 L HA 0.574 4.914 4.340 -0.000 0.000 0.283 117 L C -0.807 176.082 176.870 0.032 0.000 1.015 117 L CA -0.286 54.539 54.840 -0.025 0.000 0.831 117 L CB 1.327 43.365 42.059 -0.035 0.000 1.217 117 L HN 0.438 nan 8.230 nan 0.000 0.420 118 L N 3.418 124.694 121.223 0.089 0.000 2.280 118 L HA 0.471 4.811 4.340 -0.000 0.000 0.287 118 L C 1.165 178.040 176.870 0.008 0.000 1.023 118 L CA -0.610 54.337 54.840 0.178 0.000 0.819 118 L CB 1.479 43.707 42.059 0.281 0.000 1.212 118 L HN 0.851 nan 8.230 nan 0.000 0.420 119 G N 2.622 111.348 108.800 -0.124 0.000 2.390 119 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.299 119 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.299 119 G C 0.405 175.088 174.900 -0.362 0.000 1.002 119 G CA 0.458 45.187 45.100 -0.618 0.000 0.979 119 G HN 0.870 nan 8.290 nan 0.000 0.513 120 A N -0.923 121.820 122.820 -0.127 0.000 2.322 120 A HA 0.729 5.049 4.320 -0.000 0.000 0.269 120 A C 1.682 179.178 177.584 -0.146 0.000 1.094 120 A CA 0.264 52.207 52.037 -0.157 0.000 0.807 120 A CB 1.031 19.959 19.000 -0.120 0.000 1.047 120 A HN 1.540 nan 8.150 nan 0.000 0.487 121 V N -0.307 119.441 119.914 -0.277 0.000 3.217 121 V HA 0.009 4.129 4.120 -0.000 0.000 0.264 121 V C 1.048 177.057 176.094 -0.143 0.000 1.135 121 V CA 1.206 63.317 62.300 -0.314 0.000 1.142 121 V CB -2.187 29.478 31.823 -0.263 0.000 0.754 121 V HN 0.911 nan 8.190 nan 0.000 0.484 122 T N -0.436 113.992 114.554 -0.210 0.000 2.932 122 T HA 0.248 4.598 4.350 -0.000 0.000 0.312 122 T C -1.132 173.536 174.700 -0.054 0.000 1.071 122 T CA -0.508 61.498 62.100 -0.157 0.000 1.128 122 T CB 0.917 69.646 68.868 -0.231 0.000 0.984 122 T HN 0.370 nan 8.240 nan 0.000 0.549 123 P HA 0.222 nan 4.420 nan 0.000 0.245 123 P C 0.224 177.577 177.300 0.089 0.000 1.203 123 P CA 0.204 63.314 63.100 0.016 0.000 0.792 123 P CB -0.022 31.652 31.700 -0.043 0.000 0.997 124 L N -6.494 114.752 121.223 0.038 0.000 2.724 124 L HA 0.443 4.783 4.340 -0.000 0.000 0.258 124 L C -0.586 176.427 176.870 0.238 0.000 0.967 124 L CA -1.013 53.885 54.840 0.097 0.000 0.891 124 L CB 1.020 43.001 42.059 -0.130 0.000 1.456 124 L HN -0.268 nan 8.230 nan 0.000 0.416 125 F N 0.478 120.500 119.950 0.119 0.000 2.482 125 F HA 0.504 5.031 4.527 -0.000 0.000 0.278 125 F C 1.423 177.373 175.800 0.250 0.000 0.969 125 F CA 0.222 58.331 58.000 0.181 0.000 1.223 125 F CB 0.959 40.054 39.000 0.158 0.000 1.140 125 F HN 0.757 nan 8.300 nan 0.000 0.672 126 G N 0.870 109.797 108.800 0.212 0.000 2.562 126 G HA2 0.242 4.202 3.960 -0.000 0.000 0.275 126 G HA3 0.242 4.202 3.960 -0.000 0.000 0.275 126 G C -1.003 174.012 174.900 0.191 0.000 1.196 126 G CA -0.499 44.697 45.100 0.160 0.000 0.908 126 G HN 0.287 nan 8.290 nan 0.000 0.524 127 Q N -0.034 119.857 119.800 0.152 0.000 2.361 127 Q HA 0.183 4.523 4.340 -0.000 0.000 0.276 127 Q C -0.147 175.921 176.000 0.114 0.000 1.022 127 Q CA 0.488 56.372 55.803 0.136 0.000 0.898 127 Q CB 0.651 29.427 28.738 0.064 0.000 1.246 127 Q HN 0.252 nan 8.270 nan 0.000 0.410 128 K N 2.320 122.807 120.400 0.144 0.000 2.444 128 K HA 0.295 4.615 4.320 -0.000 0.000 0.252 128 K C -2.077 174.572 176.600 0.081 0.000 0.993 128 K CA -2.013 54.328 56.287 0.090 0.000 0.847 128 K CB 1.046 33.592 32.500 0.078 0.000 1.340 128 K HN 0.176 nan 8.250 nan 0.000 0.446 129 P HA -0.181 nan 4.420 nan 0.000 0.216 129 P C 0.433 177.761 177.300 0.047 0.000 1.150 129 P CA 1.517 64.637 63.100 0.033 0.000 0.843 129 P CB 0.188 31.899 31.700 0.017 0.000 0.787 130 D N -3.155 117.288 120.400 0.070 0.000 2.328 130 D HA -0.067 4.573 4.640 -0.000 0.000 0.221 130 D C -0.199 176.214 176.300 0.187 0.000 1.072 130 D CA -0.089 53.965 54.000 0.090 0.000 0.850 130 D CB -0.560 40.281 40.800 0.069 0.000 0.922 130 D HN 0.188 nan 8.370 nan 0.000 0.516 131 Y N 0.914 121.212 120.300 -0.005 0.000 2.477 131 Y HA 0.260 4.810 4.550 -0.000 0.000 0.340 131 Y C -2.027 173.875 175.900 0.004 0.000 0.987 131 Y CA -2.116 55.985 58.100 0.001 0.000 1.127 131 Y CB 1.442 39.907 38.460 0.009 0.000 1.139 131 Y HN -0.173 nan 8.280 nan 0.000 0.637 132 P HA -0.200 nan 4.420 nan 0.000 0.225 132 P C 0.998 178.211 177.300 -0.144 0.000 1.148 132 P CA 1.217 64.273 63.100 -0.073 0.000 0.779 132 P CB 0.316 31.979 31.700 -0.062 0.000 0.780 133 Q N 0.103 119.713 119.800 -0.315 0.000 2.435 133 Q HA 0.049 4.389 4.340 -0.000 0.000 0.207 133 Q C 1.094 176.950 176.000 -0.241 0.000 0.956 133 Q CA 0.639 56.249 55.803 -0.321 0.000 0.917 133 Q CB -1.062 27.412 28.738 -0.439 0.000 0.997 133 Q HN 0.039 nan 8.270 nan 0.000 0.497 134 G N 1.283 109.985 108.800 -0.164 0.000 2.684 134 G HA2 0.301 4.261 3.960 -0.000 0.000 0.255 134 G HA3 0.301 4.261 3.960 -0.000 0.000 0.255 134 G C -0.468 174.476 174.900 0.075 0.000 1.219 134 G CA -0.510 44.670 45.100 0.133 0.000 0.901 134 G HN 0.119 nan 8.290 nan 0.000 0.548 135 V N 2.386 122.363 119.914 0.106 0.000 2.508 135 V HA 0.145 4.265 4.120 -0.000 0.000 0.281 135 V C -1.705 174.357 176.094 -0.053 0.000 1.041 135 V CA -0.973 61.301 62.300 -0.044 0.000 1.016 135 V CB 1.194 32.887 31.823 -0.216 0.000 0.984 135 V HN 0.494 nan 8.190 nan 0.000 0.478 136 P HA 0.082 nan 4.420 nan 0.000 0.265 136 P C 0.976 178.209 177.300 -0.112 0.000 1.193 136 P CA 0.148 63.194 63.100 -0.090 0.000 0.765 136 P CB 0.471 32.107 31.700 -0.108 0.000 0.823 137 L N 2.123 123.349 121.223 0.004 0.000 2.265 137 L HA -0.172 4.168 4.340 -0.000 0.000 0.215 137 L C 1.786 178.651 176.870 -0.008 0.000 1.117 137 L CA 1.441 56.336 54.840 0.091 0.000 0.782 137 L CB -0.757 41.338 42.059 0.060 0.000 0.914 137 L HN 0.454 nan 8.230 nan 0.000 0.441 138 D N -0.397 119.959 120.400 -0.074 0.000 2.312 138 D HA -0.122 4.518 4.640 -0.000 0.000 0.211 138 D C 1.977 178.183 176.300 -0.156 0.000 0.964 138 D CA 0.676 54.629 54.000 -0.079 0.000 0.877 138 D CB -0.467 40.302 40.800 -0.053 0.000 0.924 138 D HN 0.146 nan 8.370 nan 0.000 0.515 139 V N -0.069 119.646 119.914 -0.332 0.000 2.343 139 V HA -0.210 3.910 4.120 -0.000 0.000 0.247 139 V C 2.144 177.796 176.094 -0.738 0.000 1.051 139 V CA 1.430 63.401 62.300 -0.548 0.000 1.036 139 V CB -0.698 30.614 31.823 -0.852 0.000 0.654 139 V HN 0.061 nan 8.190 nan 0.000 0.451 140 F N 0.623 120.295 119.950 -0.462 0.000 2.293 140 F HA 0.108 4.635 4.527 -0.000 0.000 0.297 140 F C 2.395 178.089 175.800 -0.177 0.000 1.089 140 F CA 0.802 58.515 58.000 -0.479 0.000 1.377 140 F CB -1.152 37.619 39.000 -0.382 0.000 1.051 140 F HN 0.068 nan 8.300 nan 0.000 0.511 141 A N 0.319 123.157 122.820 0.030 0.000 1.908 141 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 141 A C 2.376 180.010 177.584 0.083 0.000 1.181 141 A CA 1.811 53.874 52.037 0.043 0.000 0.627 141 A CB -0.791 18.219 19.000 0.016 0.000 0.818 141 A HN 0.332 nan 8.150 nan 0.000 0.445 142 R N -1.752 118.800 120.500 0.086 0.000 2.092 142 R HA -0.109 4.231 4.340 -0.000 0.000 0.231 142 R C 1.777 178.289 176.300 0.352 0.000 1.119 142 R CA 1.403 57.611 56.100 0.180 0.000 0.970 142 R CB -0.359 30.041 30.300 0.167 0.000 0.864 142 R HN 0.415 nan 8.270 nan 0.000 0.440 143 F N 1.560 121.598 119.950 0.146 0.000 2.065 143 F HA -0.228 4.299 4.527 -0.000 0.000 0.298 143 F C 2.195 177.969 175.800 -0.043 0.000 1.112 143 F CA 1.532 59.616 58.000 0.141 0.000 1.212 143 F CB -0.718 38.399 39.000 0.196 0.000 0.975 143 F HN 0.008 nan 8.300 nan 0.000 0.476 144 K N -0.730 119.793 120.400 0.205 0.000 2.026 144 K HA -0.151 4.169 4.320 -0.000 0.000 0.208 144 K C 1.980 178.609 176.600 0.048 0.000 1.048 144 K CA 1.965 58.295 56.287 0.073 0.000 0.929 144 K CB -0.682 31.848 32.500 0.050 0.000 0.713 144 K HN 0.202 nan 8.250 nan 0.000 0.439 145 T N 1.496 116.100 114.554 0.082 0.000 2.720 145 T HA -0.159 4.191 4.350 -0.000 0.000 0.268 145 T C 1.630 176.375 174.700 0.075 0.000 1.037 145 T CA 1.542 63.686 62.100 0.073 0.000 1.144 145 T CB -0.167 68.752 68.868 0.085 0.000 0.864 145 T HN 0.351 nan 8.240 nan 0.000 0.444 146 E N 0.645 120.910 120.200 0.108 0.000 2.072 146 E HA 0.008 4.358 4.350 -0.000 0.000 0.191 146 E C 2.240 178.862 176.600 0.036 0.000 0.985 146 E CA 0.688 57.167 56.400 0.131 0.000 0.801 146 E CB -0.261 29.622 29.700 0.305 0.000 0.750 146 E HN 0.396 nan 8.360 nan 0.000 0.452 147 L N 0.612 121.763 121.223 -0.119 0.000 2.083 147 L HA -0.167 4.173 4.340 -0.000 0.000 0.209 147 L C 2.176 179.015 176.870 -0.053 0.000 1.083 147 L CA 0.851 55.584 54.840 -0.178 0.000 0.752 147 L CB -0.178 41.726 42.059 -0.258 0.000 0.899 147 L HN 0.151 nan 8.230 nan 0.000 0.433 148 L N -0.925 120.290 121.223 -0.015 0.000 2.599 148 L HA -0.070 4.270 4.340 -0.000 0.000 0.230 148 L C 2.118 179.001 176.870 0.021 0.000 1.141 148 L CA 0.567 55.412 54.840 0.009 0.000 0.877 148 L CB -0.160 41.911 42.059 0.020 0.000 1.009 148 L HN 0.204 nan 8.230 nan 0.000 0.447 149 K N -0.797 119.620 120.400 0.029 0.000 2.225 149 K HA 0.072 4.392 4.320 -0.000 0.000 0.204 149 K C 0.108 176.729 176.600 0.036 0.000 1.047 149 K CA 0.427 56.736 56.287 0.038 0.000 0.970 149 K CB 0.547 33.079 32.500 0.052 0.000 0.939 149 K HN -0.066 nan 8.250 nan 0.000 0.472 150 D N 0.135 120.563 120.400 0.046 0.000 2.584 150 D HA 0.043 4.683 4.640 -0.000 0.000 0.238 150 D C 0.316 176.655 176.300 0.065 0.000 1.302 150 D CA -0.142 53.888 54.000 0.050 0.000 0.884 150 D CB 0.528 41.365 40.800 0.061 0.000 1.456 150 D HN 0.124 nan 8.370 nan 0.000 0.528 151 R N 1.756 122.270 120.500 0.023 0.000 2.115 151 R HA 0.059 4.399 4.340 -0.000 0.000 0.230 151 R C 1.623 177.950 176.300 0.046 0.000 1.111 151 R CA 1.323 57.428 56.100 0.008 0.000 0.976 151 R CB -0.168 30.093 30.300 -0.065 0.000 0.870 151 R HN 0.143 nan 8.270 nan 0.000 0.445 152 A N 1.271 124.105 122.820 0.024 0.000 1.883 152 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 152 A C 2.211 179.819 177.584 0.039 0.000 1.186 152 A CA 1.683 53.729 52.037 0.015 0.000 0.624 152 A CB -0.561 18.442 19.000 0.004 0.000 0.822 152 A HN 0.435 nan 8.150 nan 0.000 0.444 153 Q N -1.404 118.432 119.800 0.060 0.000 2.172 153 Q HA -0.057 4.283 4.340 -0.000 0.000 0.200 153 Q C 1.633 177.682 176.000 0.081 0.000 0.964 153 Q CA 1.536 57.374 55.803 0.059 0.000 0.855 153 Q CB -0.562 28.210 28.738 0.057 0.000 0.918 153 Q HN 0.640 nan 8.270 nan 0.000 0.444 154 F N 0.021 119.957 119.950 -0.023 0.000 2.069 154 F HA -0.206 4.321 4.527 -0.000 0.000 0.298 154 F C 1.645 177.415 175.800 -0.050 0.000 1.113 154 F CA 1.658 59.637 58.000 -0.036 0.000 1.214 154 F CB -0.179 38.775 39.000 -0.077 0.000 0.978 154 F HN 0.100 nan 8.300 nan 0.000 0.474 155 I N -0.559 120.099 120.570 0.146 0.000 2.151 155 I HA -0.376 3.794 4.170 -0.000 0.000 0.243 155 I C 2.759 178.871 176.117 -0.009 0.000 1.080 155 I CA 1.687 62.993 61.300 0.010 0.000 1.339 155 I CB -0.948 37.028 38.000 -0.041 0.000 1.039 155 I HN 0.227 nan 8.210 nan 0.000 0.409 156 S N 0.526 116.224 115.700 -0.004 0.000 2.359 156 S HA -0.238 4.232 4.470 -0.000 0.000 0.224 156 S C 1.714 176.311 174.600 -0.005 0.000 1.035 156 S CA 2.004 60.204 58.200 0.001 0.000 1.018 156 S CB -0.338 62.865 63.200 0.005 0.000 0.876 156 S HN 0.387 nan 8.310 nan 0.000 0.448 157 D N -0.005 120.371 120.400 -0.040 0.000 2.218 157 D HA -0.041 4.599 4.640 -0.000 0.000 0.204 157 D C 1.483 177.745 176.300 -0.064 0.000 0.976 157 D CA 0.672 54.636 54.000 -0.061 0.000 0.853 157 D CB -0.426 40.313 40.800 -0.101 0.000 0.939 157 D HN 0.519 nan 8.370 nan 0.000 0.481 158 F N 1.256 121.026 119.950 -0.301 0.000 2.293 158 F HA -0.135 4.392 4.527 -0.000 0.000 0.300 158 F C 1.951 177.703 175.800 -0.081 0.000 1.086 158 F CA 0.512 58.348 58.000 -0.274 0.000 1.375 158 F CB 0.158 38.937 39.000 -0.367 0.000 1.045 158 F HN -0.148 nan 8.300 nan 0.000 0.516 159 N N 0.881 119.596 118.700 0.025 0.000 2.094 159 N HA -0.239 4.501 4.740 -0.000 0.000 0.191 159 N C 1.991 177.579 175.510 0.130 0.000 1.023 159 N CA 1.469 54.573 53.050 0.091 0.000 0.857 159 N CB -0.740 37.842 38.487 0.158 0.000 1.013 159 N HN 0.406 nan 8.380 nan 0.000 0.426 160 A N 1.783 124.633 122.820 0.051 0.000 1.841 160 A HA -0.105 4.215 4.320 -0.000 0.000 0.216 160 A C -0.287 177.307 177.584 0.017 0.000 1.199 160 A CA 1.893 53.960 52.037 0.050 0.000 0.621 160 A CB -1.634 17.376 19.000 0.015 0.000 0.835 160 A HN 0.289 nan 8.150 nan 0.000 0.445 161 P HA -0.103 nan 4.420 nan 0.000 0.221 161 P C 1.494 178.710 177.300 -0.140 0.000 1.150 161 P CA 0.878 63.911 63.100 -0.111 0.000 0.800 161 P CB -0.193 31.402 31.700 -0.175 0.000 0.787 162 F N 0.361 120.069 119.950 -0.404 0.000 2.102 162 F HA -0.184 4.343 4.527 -0.000 0.000 0.298 162 F C 1.785 177.441 175.800 -0.240 0.000 1.105 162 F CA 1.702 59.461 58.000 -0.402 0.000 1.239 162 F CB -0.653 38.008 39.000 -0.565 0.000 0.991 162 F HN -0.226 nan 8.300 nan 0.000 0.474 163 Y N 0.198 120.573 120.300 0.125 0.000 2.466 163 Y HA 0.309 4.858 4.550 -0.000 0.000 0.272 163 Y C 1.756 177.668 175.900 0.020 0.000 1.169 163 Y CA 0.065 58.196 58.100 0.052 0.000 1.285 163 Y CB -0.185 38.350 38.460 0.124 0.000 1.078 163 Y HN 0.205 nan 8.280 nan 0.000 0.523 164 G N 0.576 109.449 108.800 0.121 0.000 2.176 164 G HA2 -0.319 3.640 3.960 -0.000 0.000 0.252 164 G HA3 -0.319 3.640 3.960 -0.000 0.000 0.252 164 G C 1.043 175.995 174.900 0.087 0.000 1.024 164 G CA 0.646 45.796 45.100 0.083 0.000 0.755 164 G HN 0.489 nan 8.290 nan 0.000 0.507 165 I N 0.861 121.495 120.570 0.106 0.000 2.361 165 I HA -0.191 3.979 4.170 -0.000 0.000 0.251 165 I C 2.495 178.640 176.117 0.047 0.000 1.133 165 I CA 1.622 62.968 61.300 0.077 0.000 1.413 165 I CB -0.275 37.778 38.000 0.088 0.000 1.073 165 I HN 0.496 nan 8.210 nan 0.000 0.424 166 N N 1.291 120.015 118.700 0.040 0.000 2.550 166 N HA -0.137 4.603 4.740 -0.000 0.000 0.186 166 N C 0.566 176.091 175.510 0.025 0.000 1.110 166 N CA 0.802 53.868 53.050 0.026 0.000 0.912 166 N CB -0.146 38.352 38.487 0.018 0.000 0.968 166 N HN 0.335 nan 8.380 nan 0.000 0.448 167 K N -0.388 120.031 120.400 0.032 0.000 3.309 167 K HA 0.298 4.618 4.320 -0.000 0.000 0.187 167 K C -0.079 176.540 176.600 0.032 0.000 1.085 167 K CA 0.044 56.349 56.287 0.030 0.000 0.867 167 K CB 0.570 33.089 32.500 0.031 0.000 0.846 167 K HN 0.197 nan 8.250 nan 0.000 0.522 168 G N 0.973 109.789 108.800 0.027 0.000 2.176 168 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.253 168 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.253 168 G C 0.049 174.963 174.900 0.024 0.000 0.979 168 G CA 0.166 45.279 45.100 0.022 0.000 0.641 168 G HN 0.387 nan 8.290 nan 0.000 0.530 169 Q N 0.148 119.970 119.800 0.038 0.000 2.230 169 Q HA 0.661 5.001 4.340 -0.000 0.000 0.248 169 Q C -0.193 175.816 176.000 0.015 0.000 0.915 169 Q CA -0.552 55.274 55.803 0.038 0.000 0.900 169 Q CB 1.792 30.578 28.738 0.080 0.000 1.229 169 Q HN 0.400 nan 8.270 nan 0.000 0.439 170 V N 4.142 124.048 119.914 -0.013 0.000 2.357 170 V HA 0.568 4.688 4.120 -0.000 0.000 0.284 170 V C -0.857 175.193 176.094 -0.072 0.000 1.018 170 V CA -0.629 61.649 62.300 -0.037 0.000 0.841 170 V CB 1.551 33.348 31.823 -0.044 0.000 0.991 170 V HN 0.612 nan 8.190 nan 0.000 0.437 171 V N 3.980 123.840 119.914 -0.089 0.000 2.638 171 V HA 0.488 4.608 4.120 -0.000 0.000 0.306 171 V C 0.299 176.310 176.094 -0.137 0.000 1.052 171 V CA -0.633 61.566 62.300 -0.169 0.000 0.885 171 V CB 2.536 34.177 31.823 -0.303 0.000 0.999 171 V HN 0.960 nan 8.190 nan 0.000 0.424 172 S N 3.804 119.419 115.700 -0.142 0.000 2.584 172 S HA 0.126 4.596 4.470 -0.000 0.000 0.270 172 S C 0.856 175.405 174.600 -0.085 0.000 1.346 172 S CA -0.242 57.900 58.200 -0.097 0.000 1.018 172 S CB 0.899 64.047 63.200 -0.087 0.000 0.899 172 S HN 0.660 nan 8.310 nan 0.000 0.542 173 Q N 1.642 121.409 119.800 -0.054 0.000 2.124 173 Q HA -0.051 4.289 4.340 -0.000 0.000 0.202 173 Q C 2.318 178.294 176.000 -0.040 0.000 0.977 173 Q CA 1.844 57.624 55.803 -0.038 0.000 0.850 173 Q CB -1.305 27.418 28.738 -0.025 0.000 0.901 173 Q HN 0.987 nan 8.270 nan 0.000 0.429 174 G N 0.387 109.161 108.800 -0.043 0.000 2.446 174 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.217 174 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.217 174 G C 1.637 176.511 174.900 -0.044 0.000 1.168 174 G CA 1.063 46.142 45.100 -0.036 0.000 0.771 174 G HN 0.280 nan 8.290 nan 0.000 0.551 175 V N 0.591 120.457 119.914 -0.080 0.000 2.343 175 V HA -0.249 3.871 4.120 -0.000 0.000 0.247 175 V C 2.942 178.991 176.094 -0.074 0.000 1.051 175 V CA 2.331 64.564 62.300 -0.111 0.000 1.036 175 V CB -0.570 31.105 31.823 -0.247 0.000 0.654 175 V HN 0.462 nan 8.190 nan 0.000 0.451 176 Q N -0.710 119.051 119.800 -0.065 0.000 2.124 176 Q HA -0.179 4.161 4.340 -0.000 0.000 0.202 176 Q C 2.337 178.344 176.000 0.013 0.000 0.977 176 Q CA 2.019 57.832 55.803 0.016 0.000 0.850 176 Q CB -0.388 28.361 28.738 0.018 0.000 0.901 176 Q HN 0.599 nan 8.270 nan 0.000 0.429 177 T N 0.855 115.403 114.554 -0.009 0.000 2.708 177 T HA -0.216 4.134 4.350 -0.000 0.000 0.266 177 T C 1.773 176.463 174.700 -0.017 0.000 1.037 177 T CA 1.428 63.521 62.100 -0.012 0.000 1.146 177 T CB -0.166 68.692 68.868 -0.015 0.000 0.865 177 T HN 0.328 nan 8.240 nan 0.000 0.435 178 Q N 0.247 120.036 119.800 -0.018 0.000 2.084 178 Q HA -0.139 4.201 4.340 -0.000 0.000 0.202 178 Q C 2.230 178.212 176.000 -0.030 0.000 0.978 178 Q CA 1.590 57.379 55.803 -0.023 0.000 0.844 178 Q CB -0.218 28.510 28.738 -0.016 0.000 0.898 178 Q HN 0.436 nan 8.270 nan 0.000 0.426 179 T N 1.545 116.093 114.554 -0.010 0.000 2.684 179 T HA -0.179 4.171 4.350 -0.000 0.000 0.267 179 T C 1.689 176.353 174.700 -0.060 0.000 1.036 179 T CA 1.316 63.401 62.100 -0.024 0.000 1.148 179 T CB -0.328 68.574 68.868 0.057 0.000 0.863 179 T HN 0.238 nan 8.240 nan 0.000 0.436 180 L N 1.206 122.406 121.223 -0.037 0.000 2.017 180 L HA -0.061 4.279 4.340 -0.000 0.000 0.208 180 L C 2.612 179.449 176.870 -0.054 0.000 1.073 180 L CA 1.886 56.699 54.840 -0.046 0.000 0.745 180 L CB -0.933 41.111 42.059 -0.025 0.000 0.894 180 L HN 0.288 nan 8.230 nan 0.000 0.432 181 Q N -0.458 119.314 119.800 -0.047 0.000 2.061 181 Q HA -0.245 4.095 4.340 -0.000 0.000 0.204 181 Q C 2.252 178.214 176.000 -0.064 0.000 0.984 181 Q CA 2.655 58.428 55.803 -0.050 0.000 0.846 181 Q CB -0.302 28.410 28.738 -0.044 0.000 0.902 181 Q HN 0.651 nan 8.270 nan 0.000 0.421 182 I N 0.637 121.162 120.570 -0.074 0.000 2.179 182 I HA -0.259 3.911 4.170 -0.000 0.000 0.242 182 I C 2.467 178.533 176.117 -0.085 0.000 1.088 182 I CA 0.982 62.228 61.300 -0.090 0.000 1.357 182 I CB -0.442 37.490 38.000 -0.112 0.000 1.051 182 I HN 0.330 nan 8.210 nan 0.000 0.409 183 A N 0.712 123.475 122.820 -0.095 0.000 1.972 183 A HA -0.139 4.181 4.320 -0.000 0.000 0.219 183 A C 2.259 179.786 177.584 -0.094 0.000 1.169 183 A CA 1.320 53.296 52.037 -0.102 0.000 0.635 183 A CB -0.784 18.126 19.000 -0.150 0.000 0.810 183 A HN 0.415 nan 8.150 nan 0.000 0.446 184 L N -0.560 120.613 121.223 -0.083 0.000 2.291 184 L HA -0.089 4.251 4.340 -0.000 0.000 0.214 184 L C 2.209 179.031 176.870 -0.079 0.000 1.120 184 L CA 0.393 55.187 54.840 -0.076 0.000 0.799 184 L CB -0.415 41.609 42.059 -0.058 0.000 0.925 184 L HN 0.381 nan 8.230 nan 0.000 0.446 185 L N -0.136 121.040 121.223 -0.078 0.000 2.191 185 L HA -0.084 4.256 4.340 -0.000 0.000 0.212 185 L C 1.637 178.446 176.870 -0.102 0.000 1.103 185 L CA 0.120 54.912 54.840 -0.080 0.000 0.769 185 L CB -0.648 41.365 42.059 -0.077 0.000 0.908 185 L HN 0.206 nan 8.230 nan 0.000 0.438 186 A N -0.184 122.557 122.820 -0.132 0.000 2.386 186 A HA 0.228 4.548 4.320 -0.000 0.000 0.246 186 A C 0.535 177.954 177.584 -0.274 0.000 1.089 186 A CA -0.039 51.834 52.037 -0.273 0.000 0.790 186 A CB 0.342 19.112 19.000 -0.384 0.000 1.042 186 A HN 0.149 nan 8.150 nan 0.000 0.497 187 S N 0.014 115.495 115.700 -0.364 0.000 2.548 187 S HA 0.187 4.657 4.470 -0.000 0.000 0.277 187 S C 1.092 175.571 174.600 -0.202 0.000 1.315 187 S CA -0.312 57.752 58.200 -0.226 0.000 1.050 187 S CB 0.217 63.304 63.200 -0.188 0.000 0.918 187 S HN 1.062 nan 8.310 nan 0.000 0.497 188 L N 5.083 126.245 121.223 -0.100 0.000 2.042 188 L HA -0.002 4.338 4.340 -0.000 0.000 0.210 188 L C 2.284 179.127 176.870 -0.046 0.000 1.076 188 L CA 2.287 57.089 54.840 -0.062 0.000 0.749 188 L CB -0.871 41.178 42.059 -0.017 0.000 0.893 188 L HN 0.820 nan 8.230 nan 0.000 0.432 189 K N 0.165 120.548 120.400 -0.029 0.000 2.026 189 K HA -0.056 4.264 4.320 -0.000 0.000 0.208 189 K C 1.998 178.536 176.600 -0.104 0.000 1.048 189 K CA 1.826 58.069 56.287 -0.073 0.000 0.929 189 K CB -0.777 31.691 32.500 -0.054 0.000 0.713 189 K HN 0.404 nan 8.250 nan 0.000 0.439 190 A N -0.145 122.609 122.820 -0.111 0.000 1.933 190 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 190 A C 2.277 179.928 177.584 0.113 0.000 1.175 190 A CA 2.248 54.252 52.037 -0.055 0.000 0.628 190 A CB -1.194 17.654 19.000 -0.254 0.000 0.814 190 A HN 0.479 nan 8.150 nan 0.000 0.444 191 T N -0.416 114.155 114.554 0.028 0.000 2.684 191 T HA -0.123 4.227 4.350 -0.000 0.000 0.267 191 T C 1.868 176.829 174.700 0.436 0.000 1.036 191 T CA 1.702 63.996 62.100 0.323 0.000 1.148 191 T CB -0.371 68.520 68.868 0.039 0.000 0.863 191 T HN 0.164 nan 8.240 nan 0.000 0.436 192 V N 1.607 121.616 119.914 0.158 0.000 2.379 192 V HA -0.112 4.008 4.120 -0.000 0.000 0.245 192 V C 2.350 178.437 176.094 -0.012 0.000 1.044 192 V CA 1.553 63.897 62.300 0.074 0.000 1.036 192 V CB -0.530 31.292 31.823 -0.000 0.000 0.664 192 V HN 0.357 nan 8.190 nan 0.000 0.453 193 D N -0.433 119.948 120.400 -0.032 0.000 2.149 193 D HA -0.173 4.467 4.640 -0.000 0.000 0.198 193 D C 2.141 178.388 176.300 -0.088 0.000 0.990 193 D CA 1.543 55.489 54.000 -0.091 0.000 0.839 193 D CB -0.417 40.321 40.800 -0.104 0.000 0.948 193 D HN 0.433 nan 8.370 nan 0.000 0.460 194 C N -0.073 119.257 119.300 0.051 0.000 2.422 194 C HA -0.068 4.392 4.460 -0.000 0.000 0.279 194 C C 2.852 177.388 174.990 -0.756 0.000 1.305 194 C CA 0.109 59.113 59.018 -0.023 0.000 1.757 194 C CB -0.759 27.218 27.740 0.395 0.000 1.962 194 C HN 0.183 nan 8.230 nan 0.000 0.499 195 V N 0.816 120.224 119.914 -0.843 0.000 2.255 195 V HA -0.252 3.868 4.120 -0.000 0.000 0.247 195 V C 2.488 177.947 176.094 -1.059 0.000 1.051 195 V CA 2.668 64.135 62.300 -1.389 0.000 1.018 195 V CB -1.341 30.173 31.823 -0.515 0.000 0.641 195 V HN 0.579 nan 8.190 nan 0.000 0.445 196 T N 0.539 114.770 114.554 -0.539 0.000 2.665 196 T HA -0.239 4.111 4.350 -0.000 0.000 0.268 196 T C 2.060 176.558 174.700 -0.336 0.000 1.035 196 T CA 1.834 63.715 62.100 -0.366 0.000 1.151 196 T CB -0.545 68.188 68.868 -0.226 0.000 0.862 196 T HN 0.593 nan 8.240 nan 0.000 0.438 197 A N 2.179 124.824 122.820 -0.292 0.000 1.851 197 A HA -0.042 4.278 4.320 -0.000 0.000 0.216 197 A C 2.052 179.752 177.584 0.193 0.000 1.195 197 A CA 1.974 53.984 52.037 -0.044 0.000 0.622 197 A CB -0.978 17.984 19.000 -0.064 0.000 0.831 197 A HN 0.657 nan 8.150 nan 0.000 0.444 198 F N -0.573 119.495 119.950 0.196 0.000 2.456 198 F HA 0.385 4.912 4.527 -0.000 0.000 0.298 198 F C 2.157 177.953 175.800 -0.007 0.000 1.104 198 F CA 0.153 58.325 58.000 0.286 0.000 1.435 198 F CB -1.075 38.092 39.000 0.279 0.000 1.078 198 F HN 0.184 nan 8.300 nan 0.000 0.546 199 A N 0.737 123.338 122.820 -0.364 0.000 1.929 199 A HA -0.062 4.258 4.320 -0.000 0.000 0.216 199 A C 2.047 179.445 177.584 -0.310 0.000 1.176 199 A CA 1.651 53.218 52.037 -0.783 0.000 0.628 199 A CB -0.527 17.815 19.000 -1.096 0.000 0.816 199 A HN 0.554 nan 8.150 nan 0.000 0.444 200 E N -1.226 118.864 120.200 -0.184 0.000 2.539 200 E HA 0.080 4.430 4.350 -0.000 0.000 0.215 200 E C -0.431 176.095 176.600 -0.123 0.000 0.965 200 E CA -0.126 56.199 56.400 -0.125 0.000 1.019 200 E CB 0.477 30.100 29.700 -0.129 0.000 1.059 200 E HN 0.330 nan 8.360 nan 0.000 0.496 201 T N 2.039 116.517 114.554 -0.127 0.000 2.814 201 T HA 0.062 4.412 4.350 -0.000 0.000 0.297 201 T C -0.319 174.071 174.700 -0.517 0.000 0.956 201 T CA -0.005 61.885 62.100 -0.350 0.000 1.123 201 T CB 0.861 69.453 68.868 -0.460 0.000 0.902 201 T HN -0.066 nan 8.240 nan 0.000 0.528 202 D N 1.991 122.086 120.400 -0.509 0.000 2.317 202 D HA 0.222 4.862 4.640 -0.000 0.000 0.234 202 D C -0.307 175.693 176.300 -0.499 0.000 1.112 202 D CA -0.790 52.980 54.000 -0.384 0.000 0.840 202 D CB 0.406 41.068 40.800 -0.230 0.000 1.078 202 D HN 0.411 nan 8.370 nan 0.000 0.486 203 F N 2.282 122.147 119.950 -0.143 0.000 2.641 203 F HA 0.287 4.814 4.527 -0.000 0.000 0.302 203 F C 2.149 177.881 175.800 -0.114 0.000 1.098 203 F CA -0.380 57.538 58.000 -0.135 0.000 1.318 203 F CB 0.235 39.143 39.000 -0.155 0.000 1.035 203 F HN 0.213 nan 8.300 nan 0.000 0.551 204 R N 0.682 121.176 120.500 -0.010 0.000 2.081 204 R HA -0.103 4.237 4.340 -0.000 0.000 0.235 204 R C -0.511 175.776 176.300 -0.022 0.000 1.131 204 R CA 1.453 57.532 56.100 -0.035 0.000 0.960 204 R CB -1.564 28.682 30.300 -0.090 0.000 0.856 204 R HN 0.219 nan 8.270 nan 0.000 0.436 205 P HA -0.111 nan 4.420 nan 0.000 0.216 205 P C 0.161 177.458 177.300 -0.005 0.000 1.150 205 P CA 1.324 64.408 63.100 -0.028 0.000 0.837 205 P CB 0.021 31.693 31.700 -0.047 0.000 0.786 206 D N -1.233 119.183 120.400 0.027 0.000 2.123 206 D HA -0.154 4.486 4.640 -0.000 0.000 0.196 206 D C 1.906 178.225 176.300 0.031 0.000 0.992 206 D CA 1.153 55.185 54.000 0.052 0.000 0.833 206 D CB -0.661 40.225 40.800 0.143 0.000 0.954 206 D HN 0.046 nan 8.370 nan 0.000 0.455 207 M N 0.477 120.093 119.600 0.027 0.000 2.149 207 M HA -0.076 4.404 4.480 -0.000 0.000 0.261 207 M C 2.210 178.513 176.300 0.004 0.000 1.064 207 M CA 1.093 56.398 55.300 0.010 0.000 1.102 207 M CB -1.109 31.491 32.600 0.001 0.000 1.369 207 M HN 0.064 nan 8.290 nan 0.000 0.408 208 A N -0.332 122.488 122.820 -0.001 0.000 2.119 208 A HA -0.076 4.244 4.320 -0.000 0.000 0.217 208 A C 2.069 179.650 177.584 -0.005 0.000 1.153 208 A CA 0.997 53.031 52.037 -0.005 0.000 0.692 208 A CB -0.259 18.736 19.000 -0.010 0.000 0.799 208 A HN 0.332 nan 8.150 nan 0.000 0.458 209 K N -0.385 120.012 120.400 -0.004 0.000 2.367 209 K HA 0.260 4.580 4.320 -0.000 0.000 0.194 209 K C -0.159 176.438 176.600 -0.005 0.000 1.027 209 K CA 0.104 56.386 56.287 -0.010 0.000 1.075 209 K CB 0.218 32.708 32.500 -0.017 0.000 0.845 209 K HN 0.489 nan 8.250 nan 0.000 0.529 210 I N 3.784 124.357 120.570 0.004 0.000 2.347 210 I HA -0.034 4.136 4.170 -0.000 0.000 0.294 210 I C 0.166 176.293 176.117 0.016 0.000 1.090 210 I CA -0.054 61.253 61.300 0.012 0.000 1.314 210 I CB 0.408 38.418 38.000 0.016 0.000 1.423 210 I HN 0.026 nan 8.210 nan 0.000 0.503 211 D N 6.499 126.909 120.400 0.016 0.000 2.772 211 D HA 0.171 4.811 4.640 -0.000 0.000 0.272 211 D C -0.190 176.125 176.300 0.026 0.000 1.314 211 D CA -0.180 53.830 54.000 0.017 0.000 0.835 211 D CB 0.147 40.951 40.800 0.008 0.000 1.080 211 D HN 0.224 nan 8.370 nan 0.000 0.482 212 V N -4.321 115.618 119.914 0.041 0.000 3.074 212 V HA 0.733 4.853 4.120 -0.000 0.000 0.314 212 V C -2.902 173.243 176.094 0.085 0.000 1.117 212 V CA -2.668 59.666 62.300 0.055 0.000 1.014 212 V CB 1.494 33.355 31.823 0.063 0.000 1.057 212 V HN -0.268 nan 8.190 nan 0.000 0.438 213 P HA 0.297 nan 4.420 nan 0.000 0.262 213 P C -0.431 177.056 177.300 0.312 0.000 1.182 213 P CA 0.681 63.882 63.100 0.169 0.000 0.761 213 P CB 0.222 31.976 31.700 0.089 0.000 0.795 214 T N 3.576 118.282 114.554 0.252 0.000 2.886 214 T HA 0.504 4.854 4.350 -0.000 0.000 0.292 214 T C -0.979 173.719 174.700 -0.004 0.000 1.012 214 T CA -0.424 61.742 62.100 0.111 0.000 0.982 214 T CB 0.986 69.881 68.868 0.044 0.000 1.018 214 T HN 0.137 nan 8.240 nan 0.000 0.451 215 L N 4.260 125.291 121.223 -0.320 0.000 2.325 215 L HA 0.762 5.102 4.340 -0.000 0.000 0.281 215 L C -1.191 175.552 176.870 -0.212 0.000 1.004 215 L CA -0.580 54.062 54.840 -0.330 0.000 0.823 215 L CB 1.372 43.005 42.059 -0.710 0.000 1.236 215 L HN 0.462 nan 8.230 nan 0.000 0.415 216 V N 6.785 126.646 119.914 -0.089 0.000 2.370 216 V HA 0.519 4.639 4.120 -0.000 0.000 0.283 216 V C 0.088 176.163 176.094 -0.030 0.000 1.023 216 V CA -0.348 61.936 62.300 -0.028 0.000 0.857 216 V CB 1.327 33.169 31.823 0.032 0.000 0.985 216 V HN 0.624 nan 8.190 nan 0.000 0.443 217 I N 4.328 124.872 120.570 -0.044 0.000 2.509 217 I HA 0.592 4.762 4.170 -0.000 0.000 0.293 217 I C -0.749 175.268 176.117 -0.166 0.000 1.020 217 I CA -0.533 60.646 61.300 -0.201 0.000 1.088 217 I CB 1.972 39.773 38.000 -0.333 0.000 1.267 217 I HN 0.661 nan 8.210 nan 0.000 0.430 218 H N 2.304 121.096 119.070 -0.463 0.000 3.038 218 H HA 0.526 5.082 4.556 -0.000 0.000 0.362 218 H C -0.283 174.674 175.328 -0.618 0.000 1.167 218 H CA -0.445 55.401 56.048 -0.336 0.000 1.197 218 H CB 2.147 31.916 29.762 0.011 0.000 1.840 218 H HN 0.727 nan 8.280 nan 0.000 0.540 219 G N 1.046 109.621 108.800 -0.375 0.000 2.353 219 G HA2 0.138 4.098 3.960 -0.000 0.000 0.284 219 G HA3 0.138 4.098 3.960 -0.000 0.000 0.284 219 G C 0.219 175.047 174.900 -0.120 0.000 1.172 219 G CA -0.347 44.567 45.100 -0.310 0.000 0.854 219 G HN 0.806 nan 8.290 nan 0.000 0.485 220 D N 0.909 121.176 120.400 -0.222 0.000 2.319 220 D HA 0.055 4.695 4.640 -0.000 0.000 0.230 220 D C 1.490 177.783 176.300 -0.012 0.000 1.094 220 D CA 0.220 54.124 54.000 -0.160 0.000 0.856 220 D CB 0.210 40.852 40.800 -0.264 0.000 0.915 220 D HN 0.404 nan 8.370 nan 0.000 0.517 221 G N -0.279 108.522 108.800 0.002 0.000 3.393 221 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.255 221 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.255 221 G C 0.033 174.973 174.900 0.068 0.000 1.097 221 G CA -0.475 44.647 45.100 0.036 0.000 0.780 221 G HN 0.113 nan 8.290 nan 0.000 0.540 222 D N 0.862 121.330 120.400 0.112 0.000 2.389 222 D HA 0.053 4.693 4.640 -0.000 0.000 0.263 222 D C 1.185 177.552 176.300 0.111 0.000 1.255 222 D CA 0.207 54.296 54.000 0.148 0.000 0.914 222 D CB 0.865 41.831 40.800 0.278 0.000 1.116 222 D HN 0.294 nan 8.370 nan 0.000 0.502 223 Q N 2.935 122.770 119.800 0.058 0.000 2.424 223 Q HA 0.024 4.364 4.340 -0.000 0.000 0.204 223 Q C 1.191 177.220 176.000 0.048 0.000 0.933 223 Q CA 0.244 56.074 55.803 0.045 0.000 0.929 223 Q CB 0.858 29.605 28.738 0.015 0.000 1.037 223 Q HN 0.570 nan 8.270 nan 0.000 0.511 224 I N -0.698 119.862 120.570 -0.016 0.000 2.899 224 I HA 0.040 4.210 4.170 -0.000 0.000 0.257 224 I C 0.740 176.899 176.117 0.071 0.000 1.115 224 I CA 0.677 61.966 61.300 -0.017 0.000 1.451 224 I CB 0.132 37.926 38.000 -0.343 0.000 1.251 224 I HN -0.208 nan 8.210 nan 0.000 0.456 225 V N 4.037 123.879 119.914 -0.119 0.000 2.304 225 V HA 0.304 4.424 4.120 -0.000 0.000 0.278 225 V C -2.462 173.742 176.094 0.184 0.000 1.018 225 V CA -1.584 60.667 62.300 -0.081 0.000 0.814 225 V CB 0.946 32.578 31.823 -0.318 0.000 1.021 225 V HN 0.053 nan 8.190 nan 0.000 0.440 226 P HA 0.049 nan 4.420 nan 0.000 0.261 226 P C 0.755 178.078 177.300 0.039 0.000 1.203 226 P CA 0.142 63.334 63.100 0.153 0.000 0.767 226 P CB 0.300 32.084 31.700 0.139 0.000 0.785 227 F N 4.788 124.650 119.950 -0.146 0.000 2.091 227 F HA -0.282 4.245 4.527 -0.000 0.000 0.299 227 F C 1.824 177.457 175.800 -0.279 0.000 1.103 227 F CA 1.629 59.343 58.000 -0.477 0.000 1.228 227 F CB -0.032 38.814 39.000 -0.257 0.000 0.984 227 F HN 0.252 nan 8.300 nan 0.000 0.477 228 E N -0.119 119.831 120.200 -0.416 0.000 2.160 228 E HA -0.206 4.144 4.350 -0.000 0.000 0.195 228 E C 2.103 178.495 176.600 -0.346 0.000 0.991 228 E CA 1.957 58.070 56.400 -0.479 0.000 0.810 228 E CB -0.765 28.829 29.700 -0.176 0.000 0.742 228 E HN 0.619 nan 8.360 nan 0.000 0.466 229 T N -2.907 111.539 114.554 -0.180 0.000 3.054 229 T HA 0.115 4.465 4.350 -0.000 0.000 0.255 229 T C 1.384 176.124 174.700 0.066 0.000 1.035 229 T CA 0.672 62.772 62.100 0.000 0.000 0.941 229 T CB 0.261 69.170 68.868 0.069 0.000 1.026 229 T HN 0.161 nan 8.240 nan 0.000 0.533 230 T N -1.543 112.943 114.554 -0.114 0.000 3.257 230 T HA 0.441 4.791 4.350 -0.000 0.000 0.176 230 T C 2.189 176.788 174.700 -0.170 0.000 0.892 230 T CA 0.619 62.664 62.100 -0.091 0.000 1.147 230 T CB -0.720 68.115 68.868 -0.054 0.000 1.840 230 T HN 0.094 nan 8.240 nan 0.000 0.375 231 G N 1.575 110.226 108.800 -0.248 0.000 2.513 231 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.219 231 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.219 231 G C 1.576 176.391 174.900 -0.141 0.000 1.160 231 G CA 1.520 46.576 45.100 -0.074 0.000 0.767 231 G HN 0.720 nan 8.290 nan 0.000 0.571 232 K N -0.060 120.014 120.400 -0.543 0.000 2.074 232 K HA -0.089 4.231 4.320 -0.000 0.000 0.209 232 K C 2.526 178.988 176.600 -0.230 0.000 1.048 232 K CA 1.662 57.620 56.287 -0.549 0.000 0.926 232 K CB -0.214 31.646 32.500 -1.067 0.000 0.713 232 K HN 0.258 nan 8.250 nan 0.000 0.444 233 V N 0.858 120.657 119.914 -0.192 0.000 2.407 233 V HA -0.121 3.999 4.120 -0.000 0.000 0.245 233 V C 2.422 178.485 176.094 -0.051 0.000 1.041 233 V CA 1.620 63.871 62.300 -0.082 0.000 1.040 233 V CB -0.512 31.298 31.823 -0.021 0.000 0.671 233 V HN 0.459 nan 8.190 nan 0.000 0.455 234 A N 0.514 123.302 122.820 -0.053 0.000 1.908 234 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 234 A C 2.406 179.981 177.584 -0.015 0.000 1.181 234 A CA 2.190 54.209 52.037 -0.031 0.000 0.627 234 A CB -0.792 18.191 19.000 -0.028 0.000 0.818 234 A HN 0.580 nan 8.150 nan 0.000 0.445 235 A N -0.423 122.393 122.820 -0.007 0.000 2.019 235 A HA -0.145 4.175 4.320 -0.000 0.000 0.219 235 A C 1.895 179.484 177.584 0.008 0.000 1.164 235 A CA 1.607 53.651 52.037 0.012 0.000 0.644 235 A CB -0.398 18.624 19.000 0.036 0.000 0.805 235 A HN 0.682 nan 8.150 nan 0.000 0.449 236 E N -0.413 119.785 120.200 -0.005 0.000 2.122 236 E HA 0.038 4.388 4.350 -0.000 0.000 0.190 236 E C 1.767 178.367 176.600 -0.001 0.000 0.977 236 E CA 0.586 56.986 56.400 -0.002 0.000 0.820 236 E CB -0.153 29.542 29.700 -0.009 0.000 0.770 236 E HN 0.591 nan 8.360 nan 0.000 0.462 237 L N 0.928 122.147 121.223 -0.006 0.000 2.240 237 L HA 0.050 4.390 4.340 -0.000 0.000 0.211 237 L C 0.968 177.837 176.870 -0.001 0.000 1.106 237 L CA 0.330 55.167 54.840 -0.006 0.000 0.793 237 L CB 0.046 42.097 42.059 -0.013 0.000 0.927 237 L HN 0.047 nan 8.230 nan 0.000 0.446 238 I N 1.058 121.630 120.570 0.003 0.000 2.312 238 I HA 0.042 4.212 4.170 -0.000 0.000 0.291 238 I C 0.632 176.758 176.117 0.016 0.000 1.031 238 I CA -0.186 61.119 61.300 0.009 0.000 1.293 238 I CB 0.815 38.821 38.000 0.010 0.000 1.403 238 I HN 0.014 nan 8.210 nan 0.000 0.484 239 K N 5.607 126.017 120.400 0.016 0.000 2.472 239 K HA 0.088 4.408 4.320 -0.000 0.000 0.280 239 K C 1.115 177.732 176.600 0.028 0.000 1.028 239 K CA 1.026 57.324 56.287 0.019 0.000 1.045 239 K CB 0.238 32.747 32.500 0.015 0.000 0.902 239 K HN 0.941 nan 8.250 nan 0.000 0.478 240 G N 2.133 110.952 108.800 0.031 0.000 2.184 240 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.264 240 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.264 240 G C 0.176 175.109 174.900 0.055 0.000 0.975 240 G CA 0.187 45.311 45.100 0.041 0.000 0.642 240 G HN 0.943 nan 8.290 nan 0.000 0.536 241 A N -0.027 122.822 122.820 0.048 0.000 2.498 241 A HA 0.550 4.870 4.320 -0.000 0.000 0.239 241 A C 0.517 178.134 177.584 0.055 0.000 1.068 241 A CA 0.909 52.977 52.037 0.052 0.000 0.766 241 A CB 0.376 19.395 19.000 0.031 0.000 1.003 241 A HN 0.751 nan 8.150 nan 0.000 0.497 242 E N 0.994 121.232 120.200 0.063 0.000 2.204 242 E HA 0.533 4.883 4.350 -0.000 0.000 0.276 242 E C -1.591 175.031 176.600 0.038 0.000 0.974 242 E CA -0.676 55.761 56.400 0.062 0.000 0.815 242 E CB 1.080 30.836 29.700 0.094 0.000 1.119 242 E HN 0.535 nan 8.360 nan 0.000 0.393 243 L N 3.707 124.958 121.223 0.046 0.000 2.356 243 L HA 0.478 4.818 4.340 -0.000 0.000 0.277 243 L C -1.484 175.406 176.870 0.034 0.000 0.996 243 L CA -0.334 54.535 54.840 0.048 0.000 0.822 243 L CB 1.376 43.487 42.059 0.087 0.000 1.256 243 L HN 0.452 nan 8.230 nan 0.000 0.413 244 K N 4.614 125.013 120.400 -0.001 0.000 2.376 244 K HA 0.636 4.956 4.320 -0.000 0.000 0.257 244 K C -1.478 175.057 176.600 -0.108 0.000 0.939 244 K CA -0.815 55.466 56.287 -0.010 0.000 0.809 244 K CB 2.444 34.970 32.500 0.043 0.000 1.121 244 K HN 0.398 nan 8.250 nan 0.000 0.425 245 V N 4.144 123.996 119.914 -0.104 0.000 2.370 245 V HA 0.217 4.337 4.120 -0.000 0.000 0.283 245 V C -0.781 175.274 176.094 -0.066 0.000 1.023 245 V CA -0.868 61.279 62.300 -0.255 0.000 0.857 245 V CB 0.467 32.054 31.823 -0.394 0.000 0.985 245 V HN 0.560 nan 8.190 nan 0.000 0.443 246 Y N 3.671 123.718 120.300 -0.422 0.000 2.404 246 Y HA 0.264 4.814 4.550 -0.000 0.000 0.344 246 Y C 0.752 176.458 175.900 -0.323 0.000 0.995 246 Y CA -1.175 56.683 58.100 -0.402 0.000 1.201 246 Y CB 0.585 38.633 38.460 -0.687 0.000 1.151 246 Y HN 0.565 nan 8.280 nan 0.000 0.517 247 K N 4.070 124.433 120.400 -0.062 0.000 2.436 247 K HA -0.055 4.265 4.320 -0.000 0.000 0.282 247 K C -0.074 176.512 176.600 -0.023 0.000 1.044 247 K CA 0.479 56.733 56.287 -0.056 0.000 1.028 247 K CB 0.132 32.611 32.500 -0.035 0.000 0.919 247 K HN 0.752 nan 8.250 nan 0.000 0.474 248 D N 0.621 121.000 120.400 -0.036 0.000 2.837 248 D HA -0.210 4.430 4.640 -0.000 0.000 0.195 248 D C -0.209 176.100 176.300 0.015 0.000 1.033 248 D CA 1.460 55.462 54.000 0.003 0.000 1.021 248 D CB -1.281 39.537 40.800 0.031 0.000 1.101 248 D HN 0.716 nan 8.370 nan 0.000 0.431 249 A N 1.246 124.026 122.820 -0.067 0.000 2.520 249 A HA 0.412 4.732 4.320 -0.000 0.000 0.235 249 A C -1.611 175.957 177.584 -0.026 0.000 1.065 249 A CA -0.176 51.771 52.037 -0.150 0.000 0.764 249 A CB 0.287 18.915 19.000 -0.620 0.000 1.002 249 A HN 0.099 nan 8.150 nan 0.000 0.502 250 P HA 0.148 nan 4.420 nan 0.000 0.302 250 P C 0.420 177.778 177.300 0.097 0.000 1.307 250 P CA -0.067 63.077 63.100 0.074 0.000 0.754 250 P CB 0.522 32.274 31.700 0.086 0.000 1.298 251 H N -0.359 118.643 119.070 -0.114 0.000 2.321 251 H HA 0.004 4.560 4.556 -0.000 0.000 0.300 251 H C 1.463 176.632 175.328 -0.265 0.000 1.087 251 H CA 2.195 58.127 56.048 -0.194 0.000 1.319 251 H CB -1.002 28.537 29.762 -0.373 0.000 1.379 251 H HN 0.495 nan 8.280 nan 0.000 0.501 252 G N 0.016 108.412 108.800 -0.673 0.000 3.455 252 G HA2 0.062 4.022 3.960 -0.000 0.000 0.250 252 G HA3 0.062 4.022 3.960 -0.000 0.000 0.250 252 G C 0.475 175.233 174.900 -0.236 0.000 1.071 252 G CA 0.021 44.687 45.100 -0.724 0.000 1.812 252 G HN 0.560 nan 8.290 nan 0.000 0.643 253 F N -0.798 119.021 119.950 -0.219 0.000 2.748 253 F HA 0.346 4.873 4.527 -0.000 0.000 0.299 253 F C 1.944 177.725 175.800 -0.033 0.000 1.154 253 F CA -0.069 57.897 58.000 -0.056 0.000 1.446 253 F CB -0.030 38.892 39.000 -0.129 0.000 1.112 253 F HN 0.212 nan 8.300 nan 0.000 0.584 254 A N 0.585 123.083 122.820 -0.537 0.000 2.067 254 A HA 0.020 4.340 4.320 -0.000 0.000 0.219 254 A C 2.165 179.647 177.584 -0.169 0.000 1.158 254 A CA 1.698 53.518 52.037 -0.362 0.000 0.661 254 A CB -1.015 17.591 19.000 -0.657 0.000 0.801 254 A HN 0.328 nan 8.150 nan 0.000 0.452 255 V N -0.311 119.535 119.914 -0.113 0.000 2.436 255 V HA -0.127 3.993 4.120 -0.000 0.000 0.240 255 V C 2.911 178.969 176.094 -0.060 0.000 1.040 255 V CA 2.165 64.405 62.300 -0.101 0.000 1.052 255 V CB -0.895 30.885 31.823 -0.072 0.000 0.707 255 V HN 0.755 nan 8.190 nan 0.000 0.469 256 T N -1.997 112.603 114.554 0.077 0.000 2.951 256 T HA -0.140 4.210 4.350 -0.000 0.000 0.268 256 T C 1.054 175.769 174.700 0.025 0.000 1.073 256 T CA 1.350 63.505 62.100 0.091 0.000 1.134 256 T CB -0.300 68.720 68.868 0.253 0.000 0.884 256 T HN 0.572 nan 8.240 nan 0.000 0.479 257 H N -0.010 119.107 119.070 0.079 0.000 2.587 257 H HA 0.763 5.319 4.556 -0.000 0.000 0.245 257 H C 1.570 176.943 175.328 0.075 0.000 1.238 257 H CA -0.323 55.772 56.048 0.079 0.000 0.963 257 H CB 0.021 29.899 29.762 0.193 0.000 1.904 257 H HN 0.381 nan 8.280 nan 0.000 0.584 258 A N 0.390 123.239 122.820 0.049 0.000 1.873 258 A HA -0.287 4.033 4.320 -0.000 0.000 0.218 258 A C 2.220 179.780 177.584 -0.040 0.000 1.193 258 A CA 2.077 54.103 52.037 -0.017 0.000 0.629 258 A CB -0.287 18.623 19.000 -0.149 0.000 0.826 258 A HN 0.572 nan 8.150 nan 0.000 0.447 259 Q N -0.924 118.831 119.800 -0.076 0.000 2.084 259 Q HA -0.274 4.066 4.340 -0.000 0.000 0.202 259 Q C 2.323 178.270 176.000 -0.089 0.000 0.978 259 Q CA 1.903 57.644 55.803 -0.103 0.000 0.844 259 Q CB -0.199 28.493 28.738 -0.076 0.000 0.898 259 Q HN 0.819 nan 8.270 nan 0.000 0.426 260 Q N -0.082 119.686 119.800 -0.052 0.000 2.084 260 Q HA -0.202 4.138 4.340 -0.000 0.000 0.202 260 Q C 2.150 178.195 176.000 0.075 0.000 0.978 260 Q CA 1.435 57.201 55.803 -0.061 0.000 0.844 260 Q CB -0.117 28.479 28.738 -0.236 0.000 0.898 260 Q HN 0.431 nan 8.270 nan 0.000 0.426 261 L N 1.253 122.598 121.223 0.204 0.000 2.017 261 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 261 L C 1.684 178.614 176.870 0.101 0.000 1.073 261 L CA 1.821 56.835 54.840 0.289 0.000 0.745 261 L CB -0.765 41.502 42.059 0.347 0.000 0.894 261 L HN 0.221 nan 8.230 nan 0.000 0.432 262 N N 0.279 118.924 118.700 -0.092 0.000 2.061 262 N HA -0.224 4.516 4.740 -0.000 0.000 0.193 262 N C 1.782 177.136 175.510 -0.260 0.000 1.030 262 N CA 1.956 54.763 53.050 -0.405 0.000 0.856 262 N CB -0.280 37.536 38.487 -1.120 0.000 1.023 262 N HN 0.555 nan 8.380 nan 0.000 0.424 263 E N 0.134 120.250 120.200 -0.140 0.000 2.106 263 E HA -0.112 4.238 4.350 -0.000 0.000 0.192 263 E C 1.036 177.708 176.600 0.120 0.000 0.984 263 E CA 0.778 57.215 56.400 0.060 0.000 0.806 263 E CB 0.015 29.749 29.700 0.058 0.000 0.750 263 E HN 0.317 nan 8.360 nan 0.000 0.458 264 D N 0.647 121.120 120.400 0.121 0.000 2.144 264 D HA -0.101 4.539 4.640 -0.000 0.000 0.200 264 D C 2.033 178.438 176.300 0.175 0.000 0.978 264 D CA 0.699 54.794 54.000 0.159 0.000 0.833 264 D CB -0.066 40.855 40.800 0.201 0.000 0.961 264 D HN 0.146 nan 8.370 nan 0.000 0.470 265 L N 0.125 121.444 121.223 0.160 0.000 2.017 265 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 265 L C 2.409 179.384 176.870 0.176 0.000 1.073 265 L CA 0.500 55.441 54.840 0.167 0.000 0.745 265 L CB -0.326 41.833 42.059 0.166 0.000 0.894 265 L HN 0.081 nan 8.230 nan 0.000 0.432 266 L N 0.150 121.490 121.223 0.195 0.000 2.046 266 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 266 L C 2.630 179.600 176.870 0.166 0.000 1.077 266 L CA 2.035 56.991 54.840 0.195 0.000 0.747 266 L CB -0.687 41.573 42.059 0.335 0.000 0.896 266 L HN 0.160 nan 8.230 nan 0.000 0.432 267 A N -1.201 121.727 122.820 0.180 0.000 1.902 267 A HA -0.258 4.062 4.320 -0.000 0.000 0.217 267 A C 2.259 179.940 177.584 0.161 0.000 1.181 267 A CA 1.761 53.892 52.037 0.157 0.000 0.623 267 A CB -1.124 17.967 19.000 0.151 0.000 0.818 267 A HN 0.526 nan 8.150 nan 0.000 0.443 268 F N 0.582 120.558 119.950 0.044 0.000 2.134 268 F HA -0.118 4.409 4.527 -0.000 0.000 0.299 268 F C 1.861 177.667 175.800 0.009 0.000 1.097 268 F CA 1.651 59.665 58.000 0.024 0.000 1.264 268 F CB -0.308 38.699 39.000 0.012 0.000 1.001 268 F HN 0.135 nan 8.300 nan 0.000 0.479 269 L N 0.014 121.226 121.223 -0.019 0.000 2.131 269 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 269 L C 1.984 178.833 176.870 -0.034 0.000 1.092 269 L CA 1.435 56.199 54.840 -0.126 0.000 0.759 269 L CB -0.553 41.348 42.059 -0.264 0.000 0.903 269 L HN 0.039 nan 8.230 nan 0.000 0.435 270 K N 0.164 120.584 120.400 0.032 0.000 2.417 270 K HA 0.048 4.368 4.320 -0.000 0.000 0.196 270 K C 0.696 177.298 176.600 0.004 0.000 1.023 270 K CA -0.284 56.041 56.287 0.064 0.000 1.122 270 K CB 0.133 32.699 32.500 0.110 0.000 0.850 270 K HN 0.363 nan 8.250 nan 0.000 0.521 271 R N 0.000 120.461 120.500 -0.065 0.000 2.786 271 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 271 R CA 0.000 56.060 56.100 -0.067 0.000 0.921 271 R CB 0.000 30.209 30.300 -0.151 0.000 0.687 271 R HN 0.000 nan 8.270 nan 0.000 0.535