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 2amd_1_B DATA FIRST_RESID -1 DATA SEQUENCE GSSGFRKMAF PSGKVEGCMV QVTCGTTTLN GLWLDDTVYC PRHVICTAED DATA SEQUENCE MLNPNYEDLL IRKSNHSFLV QAGNVQLRVI GHSMQNCLLR LKVDTSNPKT DATA SEQUENCE PKYKFVRIQP GQTFSVLACY NGSPSGVYQC AMRPNHTIKG SFLNGSCGSV DATA SEQUENCE GFNIDYDCVS FCYMHHMELP TGVHAGTDLE GKFYGPFVDR QTAQAAGTDT DATA SEQUENCE TITLNVLAWL YAAVINGDRW FLNRFTTTLN DFNLVAMKYN YEPLTQDHVD DATA SEQUENCE ILGPLSAQTG IAVLDMCAAL KELLQNGMNG RTILGSTILE DEFTPFDVVR DATA SEQUENCE QCSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 -1 G C 0.000 174.897 174.900 -0.004 0.000 0.946 -1 G CA 0.000 45.097 45.100 -0.006 0.000 0.502 0 S N -0.746 114.952 115.700 -0.004 0.000 2.562 0 S HA 0.384 4.854 4.470 0.000 0.000 0.281 0 S C 1.753 176.359 174.600 0.010 0.000 1.333 0 S CA 0.751 58.951 58.200 0.000 0.000 1.052 0 S CB 0.911 64.112 63.200 0.001 0.000 0.884 0 S HN 1.687 nan 8.310 nan 0.000 0.506 1 S N 3.802 119.514 115.700 0.020 0.000 2.486 1 S HA 0.444 4.915 4.470 0.000 0.000 0.220 1 S C 1.158 175.781 174.600 0.039 0.000 1.011 1 S CA 0.426 58.642 58.200 0.027 0.000 0.921 1 S CB -0.956 62.264 63.200 0.034 0.000 0.785 1 S HN 1.939 nan 8.310 nan 0.000 0.517 2 G N 0.523 109.360 108.800 0.062 0.000 2.712 2 G HA2 0.092 4.052 3.960 0.000 0.000 0.683 2 G HA3 0.092 4.052 3.960 0.000 0.000 0.683 2 G C -1.102 173.902 174.900 0.173 0.000 1.320 2 G CA -0.456 44.693 45.100 0.081 0.000 0.847 2 G HN 0.756 nan 8.290 nan 0.000 0.553 3 F N 0.970 120.892 119.950 -0.046 0.000 2.689 3 F HA 0.726 5.253 4.527 0.000 0.000 0.332 3 F C -0.122 175.671 175.800 -0.011 0.000 1.209 3 F CA -0.861 57.096 58.000 -0.073 0.000 1.028 3 F CB 1.563 40.477 39.000 -0.144 0.000 1.291 3 F HN 0.608 nan 8.300 nan 0.000 0.500 4 R N 3.072 123.363 120.500 -0.348 0.000 2.807 4 R HA 0.346 4.686 4.340 0.000 0.000 0.276 4 R C -0.966 175.275 176.300 -0.098 0.000 0.979 4 R CA -1.172 54.848 56.100 -0.134 0.000 0.928 4 R CB 2.231 32.473 30.300 -0.096 0.000 1.191 4 R HN 0.632 nan 8.270 nan 0.000 0.471 5 K N 3.756 124.212 120.400 0.094 0.000 2.150 5 K HA 0.194 4.515 4.320 0.000 0.000 0.261 5 K C -0.005 176.529 176.600 -0.109 0.000 1.127 5 K CA -0.064 56.254 56.287 0.051 0.000 0.989 5 K CB 0.022 32.487 32.500 -0.058 0.000 1.475 5 K HN 0.476 nan 8.250 nan 0.000 0.391 6 M N 1.541 121.046 119.600 -0.159 0.000 2.423 6 M HA 0.598 5.078 4.480 0.000 0.000 0.335 6 M C -0.643 175.472 176.300 -0.308 0.000 1.177 6 M CA -0.623 54.552 55.300 -0.208 0.000 1.038 6 M CB 1.867 34.339 32.600 -0.213 0.000 1.641 6 M HN 0.310 nan 8.290 nan 0.000 0.455 7 A N 2.161 124.823 122.820 -0.263 0.000 2.269 7 A HA 0.840 5.160 4.320 0.000 0.000 0.327 7 A C -0.962 176.440 177.584 -0.303 0.000 1.112 7 A CA -0.772 51.085 52.037 -0.300 0.000 0.865 7 A CB 0.564 19.467 19.000 -0.163 0.000 1.227 7 A HN 0.796 nan 8.150 nan 0.000 0.498 8 F N 0.198 120.094 119.950 -0.089 0.000 2.410 8 F HA 0.398 4.925 4.527 0.000 0.000 0.334 8 F C -1.776 174.102 175.800 0.131 0.000 1.134 8 F CA -1.542 56.477 58.000 0.032 0.000 1.227 8 F CB 0.155 39.215 39.000 0.100 0.000 1.194 8 F HN 0.267 nan 8.300 nan 0.000 0.571 9 P HA 0.003 nan 4.420 nan 0.000 0.265 9 P C 0.144 177.608 177.300 0.272 0.000 1.193 9 P CA 0.245 63.470 63.100 0.208 0.000 0.765 9 P CB 0.631 32.420 31.700 0.148 0.000 0.823 10 S N 1.177 117.009 115.700 0.219 0.000 2.575 10 S HA 0.046 4.516 4.470 0.000 0.000 0.215 10 S C 2.052 176.663 174.600 0.017 0.000 0.966 10 S CA 0.375 58.678 58.200 0.171 0.000 0.911 10 S CB -0.802 62.525 63.200 0.212 0.000 0.780 10 S HN 0.490 nan 8.310 nan 0.000 0.514 11 G N 2.758 111.579 108.800 0.034 0.000 2.513 11 G HA2 -0.260 3.700 3.960 0.000 0.000 0.219 11 G HA3 -0.260 3.700 3.960 0.000 0.000 0.219 11 G C 1.467 176.350 174.900 -0.029 0.000 1.160 11 G CA 0.944 46.050 45.100 0.010 0.000 0.767 11 G HN 0.577 nan 8.290 nan 0.000 0.571 12 K N -0.272 120.093 120.400 -0.060 0.000 2.209 12 K HA 0.018 4.338 4.320 0.000 0.000 0.204 12 K C 2.460 178.995 176.600 -0.107 0.000 1.048 12 K CA 0.898 57.136 56.287 -0.081 0.000 0.940 12 K CB -0.025 32.418 32.500 -0.095 0.000 0.729 12 K HN 0.305 nan 8.250 nan 0.000 0.451 13 V N 1.047 120.841 119.914 -0.200 0.000 2.500 13 V HA -0.122 3.998 4.120 0.000 0.000 0.243 13 V C 1.756 177.820 176.094 -0.049 0.000 1.039 13 V CA 1.265 63.468 62.300 -0.163 0.000 1.053 13 V CB -0.259 31.290 31.823 -0.456 0.000 0.695 13 V HN 0.258 nan 8.190 nan 0.000 0.463 14 E N 1.118 121.296 120.200 -0.036 0.000 2.130 14 E HA -0.203 4.147 4.350 0.000 0.000 0.196 14 E C 2.186 178.801 176.600 0.025 0.000 0.998 14 E CA 1.411 57.819 56.400 0.014 0.000 0.806 14 E CB -0.461 29.255 29.700 0.027 0.000 0.738 14 E HN 0.629 nan 8.360 nan 0.000 0.459 15 G N -0.130 108.674 108.800 0.006 0.000 2.708 15 G HA2 -0.189 3.771 3.960 0.000 0.000 0.210 15 G HA3 -0.189 3.771 3.960 0.000 0.000 0.210 15 G C 1.150 176.052 174.900 0.004 0.000 1.141 15 G CA 0.512 45.615 45.100 0.005 0.000 0.788 15 G HN 0.290 nan 8.290 nan 0.000 0.531 16 C N 0.342 119.653 119.300 0.018 0.000 3.183 16 C HA 0.440 4.900 4.460 0.000 0.000 0.285 16 C C 0.579 175.636 174.990 0.112 0.000 1.313 16 C CA -0.882 58.156 59.018 0.034 0.000 1.711 16 C CB -0.615 27.103 27.740 -0.036 0.000 2.135 16 C HN 0.241 nan 8.230 nan 0.000 0.651 17 M N 2.478 122.132 119.600 0.091 0.000 2.185 17 M HA 0.445 4.926 4.480 0.000 0.000 0.357 17 M C -0.006 176.358 176.300 0.106 0.000 1.260 17 M CA 0.403 55.750 55.300 0.078 0.000 1.124 17 M CB 0.305 32.937 32.600 0.053 0.000 1.600 17 M HN 0.237 nan 8.290 nan 0.000 0.467 18 V N 1.143 121.096 119.914 0.064 0.000 3.156 18 V HA 0.663 4.783 4.120 0.000 0.000 0.310 18 V C -1.015 175.071 176.094 -0.014 0.000 1.234 18 V CA -1.059 61.252 62.300 0.019 0.000 1.065 18 V CB 2.130 33.924 31.823 -0.047 0.000 1.088 18 V HN 0.842 nan 8.190 nan 0.000 0.451 19 Q N 0.327 120.107 119.800 -0.034 0.000 2.312 19 Q HA 0.765 5.105 4.340 0.000 0.000 0.263 19 Q C -1.838 174.135 176.000 -0.044 0.000 0.995 19 Q CA -0.647 55.141 55.803 -0.026 0.000 0.853 19 Q CB 2.168 30.902 28.738 -0.008 0.000 1.300 19 Q HN 0.793 nan 8.270 nan 0.000 0.448 20 V N 3.077 122.971 119.914 -0.033 0.000 2.531 20 V HA 0.502 4.622 4.120 0.000 0.000 0.301 20 V C -0.622 175.478 176.094 0.010 0.000 1.034 20 V CA -0.568 61.720 62.300 -0.020 0.000 0.865 20 V CB 2.032 33.832 31.823 -0.038 0.000 0.995 20 V HN 0.855 nan 8.190 nan 0.000 0.424 21 T N 3.265 117.834 114.554 0.026 0.000 2.876 21 T HA 0.564 4.914 4.350 0.000 0.000 0.289 21 T C -1.039 173.662 174.700 0.002 0.000 1.014 21 T CA -0.416 61.693 62.100 0.015 0.000 0.986 21 T CB 1.624 70.490 68.868 -0.003 0.000 1.021 21 T HN 0.812 nan 8.240 nan 0.000 0.458 22 C N 2.719 121.999 119.300 -0.034 0.000 2.642 22 C HA 0.763 5.224 4.460 0.000 0.000 0.344 22 C C 1.188 176.114 174.990 -0.105 0.000 1.110 22 C CA 0.967 59.897 59.018 -0.146 0.000 1.298 22 C CB -0.189 27.439 27.740 -0.187 0.000 1.827 22 C HN 1.316 nan 8.230 nan 0.000 0.467 23 G N 5.008 113.731 108.800 -0.128 0.000 2.591 23 G HA2 -0.273 3.688 3.960 0.000 0.000 0.298 23 G HA3 -0.273 3.688 3.960 0.000 0.000 0.298 23 G C 0.758 175.630 174.900 -0.047 0.000 1.195 23 G CA 1.306 46.357 45.100 -0.082 0.000 0.989 23 G HN 1.944 nan 8.290 nan 0.000 0.551 24 T N -2.399 112.140 114.554 -0.025 0.000 3.129 24 T HA 0.520 4.870 4.350 0.000 0.000 0.267 24 T C 0.714 175.419 174.700 0.009 0.000 1.018 24 T CA 1.325 63.420 62.100 -0.008 0.000 0.903 24 T CB 0.510 69.376 68.868 -0.004 0.000 1.067 24 T HN 1.254 nan 8.240 nan 0.000 0.549 25 T N 1.877 116.438 114.554 0.013 0.000 2.767 25 T HA 0.521 4.871 4.350 0.000 0.000 0.284 25 T C -0.877 173.842 174.700 0.032 0.000 0.973 25 T CA -0.186 61.936 62.100 0.036 0.000 0.996 25 T CB 0.995 69.900 68.868 0.061 0.000 0.927 25 T HN 0.208 nan 8.240 nan 0.000 0.456 26 T N 6.644 121.222 114.554 0.039 0.000 2.812 26 T HA 0.659 5.009 4.350 0.000 0.000 0.282 26 T C -0.810 173.913 174.700 0.039 0.000 0.990 26 T CA -0.584 61.535 62.100 0.032 0.000 0.960 26 T CB 0.841 69.729 68.868 0.033 0.000 0.948 26 T HN 0.685 nan 8.240 nan 0.000 0.438 27 L N 1.175 122.404 121.223 0.011 0.000 2.357 27 L HA 0.749 5.089 4.340 0.000 0.000 0.244 27 L C -0.490 176.359 176.870 -0.035 0.000 1.115 27 L CA -1.211 53.625 54.840 -0.007 0.000 0.919 27 L CB 0.576 42.611 42.059 -0.041 0.000 1.532 27 L HN 0.254 nan 8.230 nan 0.000 0.416 28 N N -0.274 118.389 118.700 -0.061 0.000 2.524 28 N HA 0.649 5.389 4.740 0.000 0.000 0.283 28 N C -0.460 174.996 175.510 -0.090 0.000 1.142 28 N CA 0.155 53.166 53.050 -0.065 0.000 0.984 28 N CB 1.672 40.118 38.487 -0.068 0.000 1.155 28 N HN 0.981 nan 8.380 nan 0.000 0.467 29 G N 0.003 108.763 108.800 -0.066 0.000 2.574 29 G HA2 0.531 4.491 3.960 0.000 0.000 0.299 29 G HA3 0.531 4.491 3.960 0.000 0.000 0.299 29 G C -1.545 173.336 174.900 -0.031 0.000 1.298 29 G CA -0.434 44.625 45.100 -0.068 0.000 0.952 29 G HN 0.376 nan 8.290 nan 0.000 0.477 30 L N 0.987 122.198 121.223 -0.020 0.000 2.298 30 L HA 0.688 5.028 4.340 0.000 0.000 0.284 30 L C -1.340 175.608 176.870 0.129 0.000 1.013 30 L CA -1.002 53.819 54.840 -0.032 0.000 0.824 30 L CB 1.177 43.090 42.059 -0.243 0.000 1.221 30 L HN 0.567 nan 8.230 nan 0.000 0.418 31 W N 7.990 129.238 121.300 -0.085 0.000 2.283 31 W HA 0.578 5.238 4.660 0.000 0.000 0.317 31 W C -1.799 174.680 176.519 -0.066 0.000 1.042 31 W CA -1.309 56.003 57.345 -0.054 0.000 1.348 31 W CB 0.582 30.014 29.460 -0.047 0.000 1.216 31 W HN 0.354 nan 8.180 nan 0.000 0.404 32 L N 8.206 129.460 121.223 0.052 0.000 2.349 32 L HA 0.287 4.627 4.340 0.000 0.000 0.278 32 L C 0.517 177.360 176.870 -0.045 0.000 0.996 32 L CA -0.814 53.937 54.840 -0.148 0.000 0.825 32 L CB 1.632 43.516 42.059 -0.292 0.000 1.243 32 L HN 0.417 nan 8.230 nan 0.000 0.412 33 D N 1.879 122.190 120.400 -0.148 0.000 3.771 33 D HA -0.284 4.356 4.640 0.000 0.000 0.145 33 D C 0.473 176.796 176.300 0.038 0.000 0.892 33 D CA 2.115 56.083 54.000 -0.054 0.000 1.080 33 D CB -0.312 40.526 40.800 0.064 0.000 0.498 33 D HN 0.938 nan 8.370 nan 0.000 0.499 34 D N 0.745 121.226 120.400 0.135 0.000 2.525 34 D HA 0.152 4.792 4.640 0.000 0.000 0.229 34 D C -0.396 176.010 176.300 0.175 0.000 1.202 34 D CA 0.100 54.232 54.000 0.220 0.000 0.828 34 D CB -0.025 40.852 40.800 0.129 0.000 1.008 34 D HN 0.161 nan 8.370 nan 0.000 0.493 35 T N -0.382 114.282 114.554 0.182 0.000 2.876 35 T HA 0.494 4.844 4.350 0.000 0.000 0.289 35 T C -0.573 174.142 174.700 0.025 0.000 1.014 35 T CA -0.623 61.474 62.100 -0.006 0.000 0.986 35 T CB 2.598 71.367 68.868 -0.165 0.000 1.021 35 T HN -0.133 nan 8.240 nan 0.000 0.458 36 V N 3.337 123.143 119.914 -0.181 0.000 2.444 36 V HA 0.441 4.561 4.120 0.000 0.000 0.294 36 V C -1.343 174.584 176.094 -0.279 0.000 1.022 36 V CA -0.904 61.322 62.300 -0.123 0.000 0.850 36 V CB 0.861 32.585 31.823 -0.164 0.000 0.992 36 V HN 0.806 nan 8.190 nan 0.000 0.426 37 Y N 3.863 124.094 120.300 -0.116 0.000 2.342 37 Y HA 0.709 5.259 4.550 0.000 0.000 0.334 37 Y C 0.485 176.261 175.900 -0.207 0.000 1.067 37 Y CA -0.636 57.363 58.100 -0.168 0.000 1.128 37 Y CB 1.697 40.037 38.460 -0.201 0.000 1.200 37 Y HN 0.866 nan 8.280 nan 0.000 0.464 38 C N 1.601 120.844 119.300 -0.095 0.000 3.311 38 C HA 0.667 5.127 4.460 0.000 0.000 0.325 38 C C -3.110 171.720 174.990 -0.266 0.000 1.352 38 C CA -2.751 56.152 59.018 -0.193 0.000 1.308 38 C CB 1.744 29.372 27.740 -0.186 0.000 1.619 38 C HN 0.530 nan 8.230 nan 0.000 0.469 39 P HA 0.226 nan 4.420 nan 0.000 0.267 39 P C 0.759 177.814 177.300 -0.408 0.000 1.205 39 P CA 0.101 62.844 63.100 -0.596 0.000 0.765 39 P CB 0.470 31.525 31.700 -1.076 0.000 0.828 40 R N 4.414 124.775 120.500 -0.233 0.000 2.237 40 R HA -0.159 4.181 4.340 0.000 0.000 0.219 40 R C 1.560 177.873 176.300 0.022 0.000 1.080 40 R CA 1.264 57.280 56.100 -0.140 0.000 0.995 40 R CB -0.941 29.219 30.300 -0.234 0.000 0.875 40 R HN 0.618 nan 8.270 nan 0.000 0.462 41 H N -0.005 119.122 119.070 0.095 0.000 2.567 41 H HA 0.024 4.581 4.556 0.000 0.000 0.276 41 H C 1.586 177.015 175.328 0.168 0.000 1.016 41 H CA 0.713 56.932 56.048 0.284 0.000 1.186 41 H CB -0.018 29.890 29.762 0.244 0.000 1.351 41 H HN 0.159 nan 8.280 nan 0.000 0.605 42 V N 2.464 122.371 119.914 -0.012 0.000 2.720 42 V HA -0.177 3.943 4.120 0.000 0.000 0.256 42 V C 2.188 178.353 176.094 0.117 0.000 1.082 42 V CA 1.417 63.742 62.300 0.042 0.000 1.101 42 V CB -0.646 31.174 31.823 -0.004 0.000 0.693 42 V HN 0.646 nan 8.190 nan 0.000 0.479 43 I N -2.674 118.000 120.570 0.173 0.000 3.793 43 I HA 0.212 4.383 4.170 0.000 0.000 0.315 43 I C 0.786 176.954 176.117 0.084 0.000 1.275 43 I CA -0.379 60.992 61.300 0.119 0.000 1.214 43 I CB -0.829 37.273 38.000 0.169 0.000 1.018 43 I HN 0.117 nan 8.210 nan 0.000 0.439 44 C N 2.261 121.636 119.300 0.125 0.000 2.539 44 C HA 0.542 5.002 4.460 0.000 0.000 0.392 44 C C 1.242 176.250 174.990 0.031 0.000 1.269 44 C CA -0.104 58.950 59.018 0.059 0.000 2.250 44 C CB 0.905 28.703 27.740 0.096 0.000 2.584 44 C HN 0.628 nan 8.230 nan 0.000 0.589 45 T N -0.510 114.041 114.554 -0.004 0.000 2.950 45 T HA 0.560 4.911 4.350 0.000 0.000 0.288 45 T C 0.954 175.650 174.700 -0.007 0.000 1.035 45 T CA -0.035 62.061 62.100 -0.007 0.000 1.028 45 T CB 1.459 70.314 68.868 -0.022 0.000 1.109 45 T HN 0.791 nan 8.240 nan 0.000 0.514 46 A N 0.868 123.685 122.820 -0.004 0.000 1.958 46 A HA -0.161 4.160 4.320 0.000 0.000 0.221 46 A C 1.869 179.445 177.584 -0.013 0.000 1.178 46 A CA 2.148 54.182 52.037 -0.005 0.000 0.642 46 A CB -1.069 17.930 19.000 -0.003 0.000 0.816 46 A HN 0.924 nan 8.150 nan 0.000 0.453 47 E N 0.236 120.424 120.200 -0.019 0.000 2.427 47 E HA -0.016 4.334 4.350 0.000 0.000 0.196 47 E C 0.782 177.360 176.600 -0.037 0.000 1.028 47 E CA 0.894 57.279 56.400 -0.025 0.000 0.864 47 E CB -0.026 29.660 29.700 -0.024 0.000 0.813 47 E HN 0.621 nan 8.360 nan 0.000 0.514 48 D N -0.269 120.103 120.400 -0.046 0.000 2.360 48 D HA 0.095 4.735 4.640 0.000 0.000 0.210 48 D C 1.347 177.596 176.300 -0.084 0.000 1.047 48 D CA 0.213 54.166 54.000 -0.078 0.000 0.854 48 D CB 0.160 40.898 40.800 -0.103 0.000 0.936 48 D HN 0.265 nan 8.370 nan 0.000 0.514 49 M N 0.153 119.725 119.600 -0.046 0.000 2.476 49 M HA -0.051 4.429 4.480 0.000 0.000 0.262 49 M C 1.950 178.235 176.300 -0.025 0.000 1.079 49 M CA 0.648 55.930 55.300 -0.029 0.000 1.104 49 M CB 0.124 32.714 32.600 -0.017 0.000 1.409 49 M HN 0.008 nan 8.290 nan 0.000 0.467 50 L N 0.476 121.682 121.223 -0.029 0.000 2.102 50 L HA 0.053 4.393 4.340 0.000 0.000 0.202 50 L C 0.932 177.788 176.870 -0.022 0.000 1.076 50 L CA 1.730 56.557 54.840 -0.020 0.000 0.761 50 L CB -0.039 42.008 42.059 -0.018 0.000 0.921 50 L HN 0.296 nan 8.230 nan 0.000 0.444 51 N N 0.319 118.996 118.700 -0.039 0.000 2.733 51 N HA 0.234 4.974 4.740 0.000 0.000 0.271 51 N C -2.710 172.751 175.510 -0.082 0.000 1.720 51 N CA -1.109 51.917 53.050 -0.041 0.000 0.803 51 N CB 0.777 39.247 38.487 -0.029 0.000 1.208 51 N HN 0.135 nan 8.380 nan 0.000 0.498 52 P HA 0.129 nan 4.420 nan 0.000 0.279 52 P C -1.213 175.920 177.300 -0.279 0.000 1.239 52 P CA -0.309 62.611 63.100 -0.300 0.000 0.789 52 P CB 1.094 32.445 31.700 -0.581 0.000 0.933 53 N N 2.374 120.932 118.700 -0.237 0.000 2.707 53 N HA 0.085 4.826 4.740 0.000 0.000 0.235 53 N C 0.541 175.990 175.510 -0.102 0.000 1.028 53 N CA -0.407 52.583 53.050 -0.100 0.000 0.906 53 N CB 0.183 38.646 38.487 -0.041 0.000 1.131 53 N HN 0.248 nan 8.380 nan 0.000 0.509 54 Y N 1.600 121.926 120.300 0.044 0.000 2.256 54 Y HA -0.188 4.362 4.550 0.000 0.000 0.288 54 Y C 2.114 178.044 175.900 0.050 0.000 1.155 54 Y CA 1.166 59.299 58.100 0.055 0.000 1.203 54 Y CB 0.235 38.736 38.460 0.067 0.000 0.980 54 Y HN 0.530 nan 8.280 nan 0.000 0.530 55 E N 0.191 120.497 120.200 0.176 0.000 2.077 55 E HA -0.225 4.125 4.350 0.000 0.000 0.193 55 E C 1.700 178.347 176.600 0.079 0.000 0.989 55 E CA 1.656 58.124 56.400 0.113 0.000 0.800 55 E CB -0.156 29.591 29.700 0.080 0.000 0.746 55 E HN 0.419 nan 8.360 nan 0.000 0.452 56 D N -0.937 119.493 120.400 0.049 0.000 2.149 56 D HA -0.063 4.577 4.640 0.000 0.000 0.201 56 D C 1.732 178.044 176.300 0.019 0.000 0.972 56 D CA 0.699 54.713 54.000 0.024 0.000 0.835 56 D CB 0.112 40.912 40.800 0.000 0.000 0.966 56 D HN 0.138 nan 8.370 nan 0.000 0.476 57 L N -0.171 121.061 121.223 0.015 0.000 2.109 57 L HA -0.061 4.279 4.340 0.000 0.000 0.207 57 L C 2.212 179.115 176.870 0.055 0.000 1.086 57 L CA 0.371 55.217 54.840 0.010 0.000 0.760 57 L CB -0.310 41.736 42.059 -0.023 0.000 0.910 57 L HN 0.194 nan 8.230 nan 0.000 0.437 58 L N -0.170 121.122 121.223 0.114 0.000 2.109 58 L HA -0.123 4.217 4.340 0.000 0.000 0.207 58 L C 2.208 179.163 176.870 0.142 0.000 1.086 58 L CA 1.389 56.325 54.840 0.160 0.000 0.760 58 L CB -0.340 41.843 42.059 0.207 0.000 0.910 58 L HN 0.092 nan 8.230 nan 0.000 0.437 59 I N -0.267 120.364 120.570 0.100 0.000 2.567 59 I HA -0.212 3.958 4.170 0.000 0.000 0.257 59 I C 2.190 178.341 176.117 0.057 0.000 1.184 59 I CA 1.281 62.631 61.300 0.084 0.000 1.451 59 I CB -0.373 37.659 38.000 0.053 0.000 1.089 59 I HN 0.227 nan 8.210 nan 0.000 0.441 60 R N 0.251 120.769 120.500 0.030 0.000 2.313 60 R HA 0.082 4.423 4.340 0.000 0.000 0.199 60 R C 0.092 176.362 176.300 -0.049 0.000 0.958 60 R CA 0.158 56.253 56.100 -0.009 0.000 1.047 60 R CB 0.016 30.302 30.300 -0.022 0.000 0.955 60 R HN 0.112 nan 8.270 nan 0.000 0.481 61 K N 0.687 121.065 120.400 -0.037 0.000 2.166 61 K HA 0.327 4.647 4.320 0.000 0.000 0.245 61 K C 0.129 176.649 176.600 -0.134 0.000 0.967 61 K CA -0.398 55.798 56.287 -0.152 0.000 0.863 61 K CB 1.943 34.328 32.500 -0.193 0.000 1.107 61 K HN -0.023 nan 8.250 nan 0.000 0.436 62 S N -0.295 115.218 115.700 -0.312 0.000 2.709 62 S HA 0.341 4.811 4.470 0.000 0.000 0.302 62 S C 0.625 175.039 174.600 -0.311 0.000 1.127 62 S CA -0.727 57.304 58.200 -0.281 0.000 0.905 62 S CB 1.113 63.993 63.200 -0.534 0.000 1.151 62 S HN 0.423 nan 8.310 nan 0.000 0.510 63 N N 1.677 120.332 118.700 -0.075 0.000 2.149 63 N HA -0.142 4.598 4.740 0.000 0.000 0.188 63 N C 1.471 177.033 175.510 0.087 0.000 1.019 63 N CA 1.800 54.896 53.050 0.077 0.000 0.857 63 N CB -0.823 37.773 38.487 0.182 0.000 0.997 63 N HN 0.869 nan 8.380 nan 0.000 0.426 64 H N -1.342 117.736 119.070 0.013 0.000 2.556 64 H HA 0.302 4.858 4.556 0.000 0.000 0.268 64 H C 0.871 176.139 175.328 -0.100 0.000 0.996 64 H CA 0.279 56.313 56.048 -0.023 0.000 1.157 64 H CB -0.179 29.568 29.762 -0.026 0.000 1.355 64 H HN -0.011 nan 8.280 nan 0.000 0.597 65 S N 0.217 115.699 115.700 -0.364 0.000 2.496 65 S HA 0.081 4.551 4.470 0.000 0.000 0.224 65 S C 0.018 174.254 174.600 -0.606 0.000 0.996 65 S CA 0.052 57.938 58.200 -0.523 0.000 0.927 65 S CB -0.149 62.592 63.200 -0.766 0.000 0.774 65 S HN 0.195 nan 8.310 nan 0.000 0.524 66 F N 1.532 121.396 119.950 -0.143 0.000 2.415 66 F HA 0.548 5.075 4.527 0.000 0.000 0.348 66 F C -0.315 175.432 175.800 -0.089 0.000 1.119 66 F CA -1.282 56.646 58.000 -0.120 0.000 1.069 66 F CB 1.035 39.945 39.000 -0.150 0.000 1.124 66 F HN -0.076 nan 8.300 nan 0.000 0.472 67 L N 6.321 127.586 121.223 0.070 0.000 2.294 67 L HA 0.736 5.076 4.340 0.000 0.000 0.283 67 L C -0.862 176.005 176.870 -0.005 0.000 1.015 67 L CA -0.865 53.984 54.840 0.016 0.000 0.831 67 L CB 1.071 43.125 42.059 -0.009 0.000 1.217 67 L HN 0.396 nan 8.230 nan 0.000 0.420 68 V N 2.807 122.691 119.914 -0.050 0.000 2.513 68 V HA 0.744 4.864 4.120 0.000 0.000 0.299 68 V C -0.657 175.353 176.094 -0.140 0.000 1.035 68 V CA -0.450 61.783 62.300 -0.111 0.000 0.889 68 V CB 1.510 33.221 31.823 -0.186 0.000 0.988 68 V HN 0.860 nan 8.190 nan 0.000 0.440 69 Q N 3.237 122.960 119.800 -0.129 0.000 2.323 69 Q HA 0.774 5.114 4.340 0.000 0.000 0.271 69 Q C -0.721 175.209 176.000 -0.117 0.000 1.048 69 Q CA -0.669 55.065 55.803 -0.116 0.000 0.792 69 Q CB 2.533 31.236 28.738 -0.058 0.000 1.280 69 Q HN 1.127 nan 8.270 nan 0.000 0.441 70 A N 2.098 124.841 122.820 -0.130 0.000 2.412 70 A HA 0.725 5.045 4.320 0.000 0.000 0.334 70 A C 0.804 178.393 177.584 0.007 0.000 1.419 70 A CA 0.436 52.442 52.037 -0.052 0.000 0.930 70 A CB -0.308 18.651 19.000 -0.069 0.000 1.149 70 A HN 0.976 nan 8.150 nan 0.000 0.515 71 G N 3.228 112.043 108.800 0.024 0.000 2.543 71 G HA2 -0.412 3.549 3.960 0.000 0.000 0.286 71 G HA3 -0.412 3.549 3.960 0.000 0.000 0.286 71 G C 0.654 175.562 174.900 0.012 0.000 1.153 71 G CA 0.927 46.045 45.100 0.030 0.000 0.968 71 G HN 1.701 nan 8.290 nan 0.000 0.544 72 N N -0.633 118.074 118.700 0.013 0.000 2.230 72 N HA 0.414 5.154 4.740 0.000 0.000 0.202 72 N C 0.070 175.577 175.510 -0.005 0.000 1.119 72 N CA 0.314 53.367 53.050 0.004 0.000 0.851 72 N CB 0.881 39.374 38.487 0.010 0.000 0.990 72 N HN 0.559 nan 8.380 nan 0.000 0.497 73 V N 1.240 121.147 119.914 -0.011 0.000 2.427 73 V HA 0.178 4.299 4.120 0.000 0.000 0.286 73 V C -0.012 176.046 176.094 -0.060 0.000 1.034 73 V CA -0.781 61.505 62.300 -0.023 0.000 0.893 73 V CB 1.459 33.278 31.823 -0.007 0.000 0.982 73 V HN 0.337 nan 8.190 nan 0.000 0.452 74 Q N 3.358 123.124 119.800 -0.057 0.000 2.267 74 Q HA 0.407 4.747 4.340 0.000 0.000 0.255 74 Q C -1.528 174.407 176.000 -0.109 0.000 0.923 74 Q CA -0.757 54.998 55.803 -0.080 0.000 0.925 74 Q CB 1.206 29.913 28.738 -0.051 0.000 1.195 74 Q HN 0.520 nan 8.270 nan 0.000 0.417 75 L N 4.529 125.649 121.223 -0.172 0.000 2.265 75 L HA 0.381 4.721 4.340 0.000 0.000 0.289 75 L C 0.154 176.941 176.870 -0.138 0.000 1.033 75 L CA 0.134 54.846 54.840 -0.213 0.000 0.814 75 L CB 1.197 42.996 42.059 -0.433 0.000 1.203 75 L HN 0.571 nan 8.230 nan 0.000 0.423 76 R N 2.802 123.253 120.500 -0.081 0.000 2.401 76 R HA 0.329 4.669 4.340 0.000 0.000 0.299 76 R C -0.939 175.340 176.300 -0.035 0.000 1.064 76 R CA -0.408 55.669 56.100 -0.039 0.000 1.000 76 R CB 0.589 30.879 30.300 -0.016 0.000 0.973 76 R HN 0.404 nan 8.270 nan 0.000 0.438 77 V N 7.955 127.863 119.914 -0.011 0.000 2.455 77 V HA 0.074 4.194 4.120 0.000 0.000 0.273 77 V C 1.206 177.322 176.094 0.037 0.000 1.045 77 V CA -0.046 62.251 62.300 -0.005 0.000 0.976 77 V CB 1.006 32.838 31.823 0.014 0.000 0.993 77 V HN 0.800 nan 8.190 nan 0.000 0.475 78 I N 1.770 122.356 120.570 0.026 0.000 3.974 78 I HA 0.737 4.907 4.170 0.000 0.000 0.334 78 I C 0.604 176.754 176.117 0.054 0.000 1.437 78 I CA -0.048 61.279 61.300 0.045 0.000 1.113 78 I CB 0.435 38.452 38.000 0.027 0.000 1.063 78 I HN 0.626 nan 8.210 nan 0.000 0.400 79 G N 1.419 110.259 108.800 0.066 0.000 2.411 79 G HA2 0.483 4.443 3.960 0.000 0.000 0.295 79 G HA3 0.483 4.443 3.960 0.000 0.000 0.295 79 G C -1.740 173.210 174.900 0.084 0.000 1.542 79 G CA -0.509 44.631 45.100 0.067 0.000 0.814 79 G HN 0.514 nan 8.290 nan 0.000 0.557 80 H N -1.807 117.203 119.070 -0.100 0.000 3.068 80 H HA 0.844 5.401 4.556 0.000 0.000 0.342 80 H C -0.859 174.397 175.328 -0.119 0.000 1.284 80 H CA -0.452 55.492 56.048 -0.173 0.000 1.181 80 H CB 1.471 31.082 29.762 -0.252 0.000 1.898 80 H HN 1.461 nan 8.280 nan 0.000 0.540 81 S N 2.115 117.736 115.700 -0.133 0.000 2.567 81 S HA 0.480 4.950 4.470 0.000 0.000 0.270 81 S C -0.902 173.656 174.600 -0.070 0.000 1.152 81 S CA -1.075 57.049 58.200 -0.126 0.000 0.835 81 S CB 2.381 65.508 63.200 -0.120 0.000 1.115 81 S HN 0.816 nan 8.310 nan 0.000 0.459 82 M N 2.201 121.779 119.600 -0.036 0.000 2.268 82 M HA 0.490 4.970 4.480 0.000 0.000 0.344 82 M C -1.072 175.214 176.300 -0.024 0.000 1.106 82 M CA -0.261 55.024 55.300 -0.025 0.000 1.010 82 M CB 1.611 34.218 32.600 0.011 0.000 1.649 82 M HN 0.908 nan 8.290 nan 0.000 0.443 83 Q N 5.464 125.248 119.800 -0.026 0.000 2.401 83 Q HA 0.311 4.652 4.340 0.000 0.000 0.260 83 Q C -0.484 175.497 176.000 -0.032 0.000 1.034 83 Q CA -0.452 55.344 55.803 -0.012 0.000 0.737 83 Q CB 0.739 29.489 28.738 0.019 0.000 1.227 83 Q HN 1.066 nan 8.270 nan 0.000 0.488 84 N N 1.551 120.231 118.700 -0.033 0.000 1.293 84 N HA -0.277 4.463 4.740 0.000 0.000 0.140 84 N C 0.020 175.485 175.510 -0.075 0.000 0.753 84 N CA 1.867 54.889 53.050 -0.046 0.000 0.979 84 N CB -1.276 37.174 38.487 -0.062 0.000 1.228 84 N HN 0.726 nan 8.380 nan 0.000 0.509 85 C N 1.865 121.106 119.300 -0.098 0.000 2.559 85 C HA 0.465 4.925 4.460 0.000 0.000 0.300 85 C C 0.896 175.846 174.990 -0.067 0.000 1.288 85 C CA -0.364 58.584 59.018 -0.116 0.000 1.699 85 C CB -1.751 25.926 27.740 -0.104 0.000 1.819 85 C HN 0.160 nan 8.230 nan 0.000 0.600 86 L N 0.108 121.284 121.223 -0.077 0.000 2.323 86 L HA 0.627 4.967 4.340 0.000 0.000 0.265 86 L C -0.470 176.351 176.870 -0.081 0.000 1.012 86 L CA -0.640 54.158 54.840 -0.070 0.000 0.820 86 L CB 1.458 43.492 42.059 -0.040 0.000 1.334 86 L HN -0.029 nan 8.230 nan 0.000 0.427 87 L N 1.690 122.845 121.223 -0.114 0.000 2.334 87 L HA 0.555 4.895 4.340 0.000 0.000 0.276 87 L C -0.476 176.267 176.870 -0.211 0.000 1.014 87 L CA -0.673 54.074 54.840 -0.156 0.000 0.815 87 L CB 1.826 43.755 42.059 -0.217 0.000 1.268 87 L HN 0.527 nan 8.230 nan 0.000 0.428 88 R N 4.555 124.910 120.500 -0.241 0.000 2.320 88 R HA 0.524 4.864 4.340 0.000 0.000 0.319 88 R C -1.284 174.823 176.300 -0.322 0.000 0.969 88 R CA -0.628 55.249 56.100 -0.373 0.000 0.857 88 R CB 1.341 31.449 30.300 -0.320 0.000 1.160 88 R HN 0.492 nan 8.270 nan 0.000 0.491 89 L N 4.115 125.121 121.223 -0.360 0.000 2.272 89 L HA 0.404 4.745 4.340 0.000 0.000 0.289 89 L C 0.135 176.880 176.870 -0.209 0.000 1.032 89 L CA -1.008 53.656 54.840 -0.293 0.000 0.810 89 L CB 0.927 42.769 42.059 -0.361 0.000 1.205 89 L HN 0.211 nan 8.230 nan 0.000 0.422 90 K N 3.660 123.981 120.400 -0.131 0.000 2.205 90 K HA 0.517 4.838 4.320 0.000 0.000 0.279 90 K C -0.230 176.337 176.600 -0.054 0.000 1.027 90 K CA -0.426 55.816 56.287 -0.074 0.000 0.932 90 K CB 2.195 34.670 32.500 -0.043 0.000 1.032 90 K HN 0.445 nan 8.250 nan 0.000 0.466 91 V N -1.576 118.323 119.914 -0.025 0.000 3.019 91 V HA 0.323 4.443 4.120 0.000 0.000 0.317 91 V C 0.668 176.777 176.094 0.025 0.000 1.094 91 V CA -0.889 61.391 62.300 -0.033 0.000 1.000 91 V CB 1.770 33.523 31.823 -0.117 0.000 1.060 91 V HN 0.750 nan 8.190 nan 0.000 0.443 92 D N -0.273 120.136 120.400 0.016 0.000 2.324 92 D HA 0.101 4.741 4.640 0.000 0.000 0.235 92 D C 0.458 176.801 176.300 0.071 0.000 1.095 92 D CA 0.402 54.425 54.000 0.038 0.000 0.871 92 D CB 0.452 41.265 40.800 0.022 0.000 0.906 92 D HN 0.676 nan 8.370 nan 0.000 0.522 93 T N -1.008 113.622 114.554 0.126 0.000 2.956 93 T HA 0.360 4.710 4.350 0.000 0.000 0.312 93 T C -1.511 173.397 174.700 0.348 0.000 1.151 93 T CA -0.595 61.622 62.100 0.194 0.000 1.024 93 T CB 1.847 70.832 68.868 0.194 0.000 1.140 93 T HN -0.049 nan 8.240 nan 0.000 0.473 94 S N 2.678 118.517 115.700 0.232 0.000 2.554 94 S HA 0.425 4.896 4.470 0.000 0.000 0.278 94 S C -0.057 174.494 174.600 -0.081 0.000 1.242 94 S CA -0.608 57.669 58.200 0.128 0.000 1.051 94 S CB 0.442 63.658 63.200 0.027 0.000 0.986 94 S HN 0.714 nan 8.310 nan 0.000 0.502 95 N N 4.412 122.727 118.700 -0.643 0.000 2.399 95 N HA 0.252 4.992 4.740 0.000 0.000 0.259 95 N C -1.440 173.748 175.510 -0.537 0.000 1.160 95 N CA -2.067 50.240 53.050 -1.237 0.000 0.946 95 N CB 1.165 38.400 38.487 -2.087 0.000 1.156 95 N HN 0.374 nan 8.380 nan 0.000 0.489 96 P HA -0.078 nan 4.420 nan 0.000 0.230 96 P C 0.071 177.278 177.300 -0.155 0.000 1.158 96 P CA 0.990 63.989 63.100 -0.168 0.000 0.769 96 P CB 0.346 31.992 31.700 -0.090 0.000 0.807 97 K N -0.564 119.706 120.400 -0.217 0.000 2.404 97 K HA 0.112 4.432 4.320 0.000 0.000 0.194 97 K C 0.317 176.833 176.600 -0.139 0.000 1.023 97 K CA 0.054 56.253 56.287 -0.146 0.000 1.094 97 K CB -0.140 32.284 32.500 -0.125 0.000 0.841 97 K HN 0.042 nan 8.250 nan 0.000 0.523 98 T N 4.679 119.124 114.554 -0.182 0.000 2.793 98 T HA 0.043 4.394 4.350 0.000 0.000 0.289 98 T C -1.859 172.843 174.700 0.004 0.000 0.956 98 T CA -0.753 61.282 62.100 -0.108 0.000 1.177 98 T CB 0.496 69.301 68.868 -0.105 0.000 0.897 98 T HN 0.187 nan 8.240 nan 0.000 0.533 99 P HA 0.348 nan 4.420 nan 0.000 0.281 99 P C -0.573 176.830 177.300 0.173 0.000 1.281 99 P CA -0.919 62.227 63.100 0.077 0.000 0.811 99 P CB 0.866 32.591 31.700 0.042 0.000 1.154 100 K N 0.774 121.231 120.400 0.096 0.000 2.401 100 K HA 0.204 4.525 4.320 0.000 0.000 0.278 100 K C 0.172 176.852 176.600 0.133 0.000 1.018 100 K CA 0.472 56.794 56.287 0.058 0.000 0.981 100 K CB -0.397 32.103 32.500 -0.000 0.000 0.933 100 K HN 0.653 nan 8.250 nan 0.000 0.477 101 Y N -1.467 118.822 120.300 -0.017 0.000 2.725 101 Y HA 0.602 5.153 4.550 0.000 0.000 0.333 101 Y C -1.168 174.719 175.900 -0.023 0.000 1.242 101 Y CA -1.405 56.696 58.100 0.001 0.000 1.059 101 Y CB 1.478 40.037 38.460 0.165 0.000 1.306 101 Y HN 0.570 nan 8.280 nan 0.000 0.454 102 K N 0.800 121.306 120.400 0.177 0.000 2.575 102 K HA 0.551 4.871 4.320 0.000 0.000 0.279 102 K C -2.257 174.598 176.600 0.425 0.000 0.969 102 K CA -0.817 55.503 56.287 0.055 0.000 0.868 102 K CB 2.176 34.667 32.500 -0.016 0.000 1.457 102 K HN 0.720 nan 8.250 nan 0.000 0.426 103 F N 1.909 121.959 119.950 0.166 0.000 2.415 103 F HA 0.443 4.971 4.527 0.000 0.000 0.348 103 F C 0.133 175.979 175.800 0.076 0.000 1.119 103 F CA -1.200 56.882 58.000 0.136 0.000 1.069 103 F CB 2.224 41.266 39.000 0.070 0.000 1.124 103 F HN 0.359 nan 8.300 nan 0.000 0.472 104 V N 1.969 122.037 119.914 0.257 0.000 2.789 104 V HA 0.592 4.713 4.120 0.000 0.000 0.311 104 V C -0.907 175.270 176.094 0.139 0.000 1.073 104 V CA -1.125 61.268 62.300 0.155 0.000 0.921 104 V CB 1.976 33.866 31.823 0.112 0.000 1.009 104 V HN 0.867 nan 8.190 nan 0.000 0.426 105 R N 4.611 125.186 120.500 0.126 0.000 2.215 105 R HA 0.627 4.968 4.340 0.000 0.000 0.337 105 R C -0.035 176.403 176.300 0.230 0.000 1.010 105 R CA -0.635 55.569 56.100 0.174 0.000 0.871 105 R CB 0.840 31.173 30.300 0.055 0.000 1.134 105 R HN 0.966 nan 8.270 nan 0.000 0.477 106 I N 0.215 120.955 120.570 0.284 0.000 2.945 106 I HA 0.234 4.405 4.170 0.000 0.000 0.292 106 I C -0.121 176.130 176.117 0.222 0.000 1.093 106 I CA -0.836 60.567 61.300 0.171 0.000 1.336 106 I CB 0.862 38.887 38.000 0.042 0.000 1.435 106 I HN 0.368 nan 8.210 nan 0.000 0.593 107 Q N 2.574 122.461 119.800 0.145 0.000 2.230 107 Q HA 0.459 4.799 4.340 0.000 0.000 0.248 107 Q C -2.343 173.702 176.000 0.076 0.000 0.915 107 Q CA -1.736 54.150 55.803 0.138 0.000 0.900 107 Q CB 1.121 29.925 28.738 0.110 0.000 1.229 107 Q HN 0.451 nan 8.270 nan 0.000 0.439 108 P HA 0.014 nan 4.420 nan 0.000 0.266 108 P C 0.573 177.857 177.300 -0.027 0.000 1.195 108 P CA 1.055 64.110 63.100 -0.075 0.000 0.768 108 P CB 0.435 31.998 31.700 -0.230 0.000 0.838 109 G N 0.789 109.570 108.800 -0.031 0.000 2.234 109 G HA2 -0.236 3.724 3.960 0.000 0.000 0.235 109 G HA3 -0.236 3.724 3.960 0.000 0.000 0.235 109 G C 0.330 175.235 174.900 0.007 0.000 0.997 109 G CA -0.142 44.942 45.100 -0.027 0.000 0.623 109 G HN 0.595 nan 8.290 nan 0.000 0.514 110 Q N 1.621 121.448 119.800 0.044 0.000 2.306 110 Q HA 0.628 4.968 4.340 0.000 0.000 0.241 110 Q C 0.849 176.915 176.000 0.111 0.000 0.948 110 Q CA 0.620 56.475 55.803 0.087 0.000 0.886 110 Q CB 0.934 29.735 28.738 0.105 0.000 1.227 110 Q HN 0.592 nan 8.270 nan 0.000 0.457 111 T N -0.358 114.265 114.554 0.115 0.000 2.952 111 T HA 0.818 5.168 4.350 0.000 0.000 0.286 111 T C -0.592 174.233 174.700 0.209 0.000 1.024 111 T CA -0.687 61.440 62.100 0.046 0.000 1.029 111 T CB 0.696 69.524 68.868 -0.067 0.000 1.094 111 T HN 0.529 nan 8.240 nan 0.000 0.515 112 F N -2.093 117.804 119.950 -0.089 0.000 2.773 112 F HA 0.745 5.272 4.527 0.000 0.000 0.314 112 F C -1.102 174.561 175.800 -0.228 0.000 1.160 112 F CA -1.271 56.665 58.000 -0.107 0.000 0.920 112 F CB 0.932 39.852 39.000 -0.133 0.000 1.323 112 F HN 0.571 nan 8.300 nan 0.000 0.457 113 S N 0.973 116.531 115.700 -0.236 0.000 2.525 113 S HA 0.752 5.223 4.470 0.000 0.000 0.290 113 S C -0.942 173.378 174.600 -0.465 0.000 1.152 113 S CA -0.710 57.176 58.200 -0.523 0.000 1.072 113 S CB 1.788 64.578 63.200 -0.683 0.000 1.027 113 S HN 0.558 nan 8.310 nan 0.000 0.500 114 V N 3.557 123.183 119.914 -0.481 0.000 2.448 114 V HA 0.408 4.528 4.120 0.000 0.000 0.295 114 V C -0.727 175.246 176.094 -0.202 0.000 1.025 114 V CA -0.711 61.412 62.300 -0.296 0.000 0.859 114 V CB 1.521 32.938 31.823 -0.677 0.000 0.988 114 V HN 0.697 nan 8.190 nan 0.000 0.431 115 L N 5.803 127.124 121.223 0.165 0.000 2.287 115 L HA 0.729 5.069 4.340 0.000 0.000 0.280 115 L C 0.586 177.526 176.870 0.117 0.000 1.055 115 L CA -0.143 54.798 54.840 0.169 0.000 0.863 115 L CB 0.622 42.841 42.059 0.267 0.000 1.245 115 L HN 0.728 nan 8.230 nan 0.000 0.432 116 A N 4.595 127.457 122.820 0.069 0.000 2.454 116 A HA 0.502 4.822 4.320 0.000 0.000 0.260 116 A C -0.143 177.446 177.584 0.009 0.000 1.106 116 A CA -0.166 51.924 52.037 0.089 0.000 0.780 116 A CB -0.284 18.802 19.000 0.144 0.000 1.044 116 A HN 0.798 nan 8.150 nan 0.000 0.498 117 C N 1.145 120.340 119.300 -0.175 0.000 2.779 117 C HA 0.812 5.272 4.460 0.000 0.000 0.314 117 C C -1.070 173.581 174.990 -0.566 0.000 1.231 117 C CA -0.600 58.308 59.018 -0.184 0.000 1.652 117 C CB 1.008 28.715 27.740 -0.054 0.000 2.198 117 C HN 0.790 nan 8.230 nan 0.000 0.483 118 Y N 0.557 120.914 120.300 0.095 0.000 2.396 118 Y HA 0.333 4.883 4.550 0.000 0.000 0.332 118 Y C 0.368 176.305 175.900 0.061 0.000 1.034 118 Y CA -0.635 57.515 58.100 0.083 0.000 1.057 118 Y CB 0.974 39.483 38.460 0.082 0.000 1.220 118 Y HN 0.871 nan 8.280 nan 0.000 0.440 119 N N 1.593 120.389 118.700 0.160 0.000 2.725 119 N HA -0.197 4.544 4.740 0.000 0.000 0.249 119 N C 0.962 176.513 175.510 0.068 0.000 1.103 119 N CA 1.563 54.674 53.050 0.102 0.000 0.707 119 N CB -0.909 37.643 38.487 0.108 0.000 1.043 119 N HN 1.242 nan 8.380 nan 0.000 0.553 120 G N -2.700 106.128 108.800 0.048 0.000 2.184 120 G HA2 -0.314 3.646 3.960 0.000 0.000 0.264 120 G HA3 -0.314 3.646 3.960 0.000 0.000 0.264 120 G C 0.002 174.934 174.900 0.055 0.000 0.975 120 G CA 0.490 45.612 45.100 0.036 0.000 0.642 120 G HN 0.549 nan 8.290 nan 0.000 0.536 121 S N 2.239 117.986 115.700 0.077 0.000 2.472 121 S HA 0.678 5.148 4.470 0.000 0.000 0.303 121 S C -2.243 172.419 174.600 0.102 0.000 1.099 121 S CA -0.997 57.256 58.200 0.088 0.000 1.077 121 S CB 2.832 66.089 63.200 0.096 0.000 1.031 121 S HN 0.299 nan 8.310 nan 0.000 0.487 122 P HA 0.159 nan 4.420 nan 0.000 0.271 122 P C 0.107 177.487 177.300 0.133 0.000 1.216 122 P CA 0.003 63.164 63.100 0.101 0.000 0.771 122 P CB 1.454 33.206 31.700 0.086 0.000 0.864 123 S N 1.909 117.708 115.700 0.166 0.000 2.591 123 S HA 0.425 4.895 4.470 0.000 0.000 0.235 123 S C 0.697 175.387 174.600 0.151 0.000 1.074 123 S CA 0.810 59.130 58.200 0.201 0.000 0.925 123 S CB -0.266 63.150 63.200 0.359 0.000 0.818 123 S HN 0.770 nan 8.310 nan 0.000 0.535 124 G N -0.117 108.772 108.800 0.148 0.000 2.523 124 G HA2 0.493 4.453 3.960 0.000 0.000 0.291 124 G HA3 0.493 4.453 3.960 0.000 0.000 0.291 124 G C -2.107 172.866 174.900 0.122 0.000 1.450 124 G CA -0.004 45.173 45.100 0.129 0.000 0.790 124 G HN 0.616 nan 8.290 nan 0.000 0.496 125 V N 0.597 120.576 119.914 0.108 0.000 2.709 125 V HA 0.919 5.039 4.120 0.000 0.000 0.308 125 V C -1.411 174.720 176.094 0.062 0.000 1.062 125 V CA -0.823 61.504 62.300 0.045 0.000 0.901 125 V CB 1.426 33.301 31.823 0.086 0.000 1.003 125 V HN 1.419 nan 8.190 nan 0.000 0.425 126 Y N 2.839 123.082 120.300 -0.095 0.000 2.597 126 Y HA 0.820 5.370 4.550 0.000 0.000 0.340 126 Y C -0.807 174.946 175.900 -0.245 0.000 1.097 126 Y CA -1.277 56.722 58.100 -0.167 0.000 1.037 126 Y CB 1.580 39.925 38.460 -0.192 0.000 1.305 126 Y HN 0.621 nan 8.280 nan 0.000 0.463 127 Q N 1.831 121.570 119.800 -0.101 0.000 2.245 127 Q HA 0.773 5.113 4.340 0.000 0.000 0.256 127 Q C -0.811 175.017 176.000 -0.286 0.000 0.942 127 Q CA -0.236 55.396 55.803 -0.285 0.000 0.896 127 Q CB 1.556 30.105 28.738 -0.315 0.000 1.272 127 Q HN 1.074 nan 8.270 nan 0.000 0.442 128 C N 0.306 119.309 119.300 -0.496 0.000 3.336 128 C HA 1.042 5.502 4.460 0.000 0.000 0.339 128 C C -1.050 173.587 174.990 -0.589 0.000 1.468 128 C CA -0.581 58.145 59.018 -0.485 0.000 1.287 128 C CB 0.880 28.376 27.740 -0.407 0.000 1.682 128 C HN 0.986 nan 8.230 nan 0.000 0.451 129 A N 0.976 123.548 122.820 -0.413 0.000 2.374 129 A HA 0.779 5.099 4.320 0.000 0.000 0.317 129 A C -0.592 176.907 177.584 -0.142 0.000 1.094 129 A CA -0.505 51.376 52.037 -0.261 0.000 0.765 129 A CB 1.313 20.200 19.000 -0.188 0.000 1.268 129 A HN 1.355 nan 8.150 nan 0.000 0.438 130 M N 3.019 122.636 119.600 0.028 0.000 2.188 130 M HA 0.243 4.723 4.480 0.000 0.000 0.354 130 M C 0.287 176.576 176.300 -0.018 0.000 1.342 130 M CA -0.334 55.002 55.300 0.059 0.000 1.117 130 M CB 0.301 32.927 32.600 0.044 0.000 1.670 130 M HN 0.682 nan 8.290 nan 0.000 0.466 131 R N 4.996 125.490 120.500 -0.010 0.000 2.734 131 R HA 0.101 4.441 4.340 0.000 0.000 0.266 131 R C -1.927 174.334 176.300 -0.064 0.000 1.044 131 R CA -1.245 54.838 56.100 -0.029 0.000 1.128 131 R CB -0.301 30.008 30.300 0.013 0.000 1.010 131 R HN 0.519 nan 8.270 nan 0.000 0.461 132 P HA -0.133 nan 4.420 nan 0.000 0.218 132 P C 0.533 177.753 177.300 -0.132 0.000 1.148 132 P CA 1.325 64.363 63.100 -0.104 0.000 0.822 132 P CB 0.133 31.798 31.700 -0.058 0.000 0.784 133 N N -1.937 116.751 118.700 -0.020 0.000 2.370 133 N HA -0.106 4.635 4.740 0.000 0.000 0.198 133 N C 0.267 175.930 175.510 0.255 0.000 1.156 133 N CA 0.051 53.155 53.050 0.090 0.000 0.839 133 N CB -1.230 37.336 38.487 0.132 0.000 0.989 133 N HN 0.239 nan 8.380 nan 0.000 0.468 134 H N -2.186 116.992 119.070 0.181 0.000 3.642 134 H HA -0.166 4.391 4.556 0.000 0.000 0.185 134 H C -0.121 175.397 175.328 0.315 0.000 0.992 134 H CA 1.431 57.632 56.048 0.254 0.000 1.216 134 H CB -2.248 27.708 29.762 0.325 0.000 1.055 134 H HN 0.633 nan 8.280 nan 0.000 0.351 135 T N -0.495 114.278 114.554 0.364 0.000 2.847 135 T HA 0.606 4.956 4.350 0.000 0.000 0.279 135 T C 0.521 175.334 174.700 0.189 0.000 0.984 135 T CA -0.768 61.509 62.100 0.294 0.000 0.988 135 T CB 1.973 70.966 68.868 0.207 0.000 1.040 135 T HN 0.124 nan 8.240 nan 0.000 0.528 136 I N 0.841 121.531 120.570 0.201 0.000 2.465 136 I HA 0.336 4.506 4.170 0.000 0.000 0.291 136 I C 0.312 176.540 176.117 0.185 0.000 1.014 136 I CA -0.659 60.729 61.300 0.148 0.000 1.093 136 I CB 2.065 40.149 38.000 0.140 0.000 1.267 136 I HN 0.624 nan 8.210 nan 0.000 0.431 137 K N 4.988 125.435 120.400 0.079 0.000 2.187 137 K HA 0.428 4.748 4.320 0.000 0.000 0.242 137 K C 0.440 177.079 176.600 0.065 0.000 1.179 137 K CA -0.255 56.069 56.287 0.061 0.000 1.097 137 K CB 0.255 32.738 32.500 -0.028 0.000 1.634 137 K HN 0.884 nan 8.250 nan 0.000 0.335 138 G N -0.048 108.918 108.800 0.278 0.000 2.568 138 G HA2 0.197 4.158 3.960 0.000 0.000 0.293 138 G HA3 0.197 4.158 3.960 0.000 0.000 0.293 138 G C -0.884 173.929 174.900 -0.144 0.000 1.347 138 G CA -0.467 44.630 45.100 -0.005 0.000 1.039 138 G HN 0.249 nan 8.290 nan 0.000 0.523 139 S N -0.403 114.932 115.700 -0.607 0.000 2.653 139 S HA 0.651 5.121 4.470 0.000 0.000 0.272 139 S C -1.454 172.820 174.600 -0.543 0.000 1.221 139 S CA -0.671 57.274 58.200 -0.426 0.000 1.149 139 S CB -0.457 62.446 63.200 -0.495 0.000 1.029 139 S HN 0.309 nan 8.310 nan 0.000 0.481 140 F N 3.683 123.541 119.950 -0.153 0.000 2.556 140 F HA 0.588 5.116 4.527 0.000 0.000 0.314 140 F C -0.004 175.885 175.800 0.148 0.000 1.106 140 F CA -0.909 57.046 58.000 -0.074 0.000 0.911 140 F CB 1.611 40.350 39.000 -0.436 0.000 1.190 140 F HN 0.232 nan 8.300 nan 0.000 0.448 141 L N 1.549 123.076 121.223 0.506 0.000 2.335 141 L HA 0.449 4.790 4.340 0.000 0.000 0.268 141 L C 0.122 177.246 176.870 0.423 0.000 1.016 141 L CA -1.146 53.910 54.840 0.360 0.000 0.805 141 L CB 1.149 43.306 42.059 0.162 0.000 1.311 141 L HN 0.576 nan 8.230 nan 0.000 0.456 142 N N 0.453 119.319 118.700 0.276 0.000 2.395 142 N HA 0.042 4.782 4.740 0.000 0.000 0.246 142 N C 0.795 176.508 175.510 0.338 0.000 1.246 142 N CA 1.080 54.277 53.050 0.245 0.000 0.879 142 N CB 0.584 39.162 38.487 0.152 0.000 1.098 142 N HN 0.922 nan 8.380 nan 0.000 0.444 143 G N -0.111 108.858 108.800 0.283 0.000 2.199 143 G HA2 -0.338 3.623 3.960 0.000 0.000 0.254 143 G HA3 -0.338 3.623 3.960 0.000 0.000 0.254 143 G C 0.822 175.863 174.900 0.234 0.000 0.982 143 G CA 0.562 45.844 45.100 0.303 0.000 0.632 143 G HN 0.673 nan 8.290 nan 0.000 0.529 144 S N -1.061 114.762 115.700 0.204 0.000 2.558 144 S HA 0.311 4.782 4.470 0.000 0.000 0.217 144 S C 1.315 175.902 174.600 -0.022 0.000 0.975 144 S CA 0.596 58.726 58.200 -0.117 0.000 0.912 144 S CB -0.154 63.117 63.200 0.119 0.000 0.776 144 S HN 0.772 nan 8.310 nan 0.000 0.526 145 C N 2.002 121.319 119.300 0.028 0.000 2.702 145 C HA 0.548 5.008 4.460 0.000 0.000 0.411 145 C C 1.974 176.879 174.990 -0.142 0.000 1.286 145 C CA 0.858 59.828 59.018 -0.080 0.000 1.979 145 C CB -0.332 27.377 27.740 -0.052 0.000 2.728 145 C HN 0.932 nan 8.230 nan 0.000 0.652 146 G N 2.273 110.937 108.800 -0.226 0.000 2.234 146 G HA2 -0.211 3.749 3.960 0.000 0.000 0.235 146 G HA3 -0.211 3.749 3.960 0.000 0.000 0.235 146 G C 0.262 175.092 174.900 -0.117 0.000 0.997 146 G CA 0.236 45.210 45.100 -0.209 0.000 0.623 146 G HN 0.784 nan 8.290 nan 0.000 0.514 147 S N 0.083 115.752 115.700 -0.051 0.000 2.573 147 S HA 0.520 4.990 4.470 0.000 0.000 0.277 147 S C 0.626 175.297 174.600 0.118 0.000 1.346 147 S CA 0.262 58.495 58.200 0.055 0.000 1.034 147 S CB 1.782 65.073 63.200 0.153 0.000 0.879 147 S HN 1.621 nan 8.310 nan 0.000 0.528 148 V N -0.244 119.791 119.914 0.202 0.000 2.960 148 V HA 1.018 5.138 4.120 0.000 0.000 0.315 148 V C 0.265 176.666 176.094 0.512 0.000 1.087 148 V CA -0.893 61.584 62.300 0.295 0.000 0.982 148 V CB 1.509 33.461 31.823 0.216 0.000 1.039 148 V HN 0.851 nan 8.190 nan 0.000 0.437 149 G N 1.650 110.774 108.800 0.541 0.000 2.400 149 G HA2 0.855 4.815 3.960 0.000 0.000 0.333 149 G HA3 0.855 4.815 3.960 0.000 0.000 0.333 149 G C -1.214 173.949 174.900 0.438 0.000 1.143 149 G CA -0.583 44.824 45.100 0.513 0.000 0.914 149 G HN 1.580 nan 8.290 nan 0.000 0.480 150 F N -0.958 119.124 119.950 0.221 0.000 2.817 150 F HA 0.637 5.165 4.527 0.000 0.000 0.317 150 F C -1.216 174.557 175.800 -0.045 0.000 1.168 150 F CA -1.558 56.443 58.000 0.002 0.000 0.911 150 F CB 1.379 40.279 39.000 -0.167 0.000 1.337 150 F HN 0.363 nan 8.300 nan 0.000 0.464 151 N N 0.805 119.410 118.700 -0.158 0.000 2.262 151 N HA 0.661 5.401 4.740 0.000 0.000 0.295 151 N C -1.803 173.314 175.510 -0.655 0.000 1.161 151 N CA -0.483 52.175 53.050 -0.654 0.000 0.767 151 N CB 3.039 41.337 38.487 -0.316 0.000 1.499 151 N HN 0.641 nan 8.380 nan 0.000 0.476 152 I N 0.677 120.514 120.570 -1.222 0.000 2.447 152 I HA 0.201 4.371 4.170 0.000 0.000 0.287 152 I C -0.666 175.276 176.117 -0.292 0.000 1.023 152 I CA -0.591 60.413 61.300 -0.493 0.000 1.083 152 I CB 2.148 40.024 38.000 -0.207 0.000 1.245 152 I HN 0.282 nan 8.210 nan 0.000 0.434 153 D N 6.869 127.195 120.400 -0.124 0.000 2.453 153 D HA 0.231 4.871 4.640 0.000 0.000 0.238 153 D C -0.123 176.206 176.300 0.049 0.000 1.088 153 D CA -0.010 53.952 54.000 -0.062 0.000 0.854 153 D CB 0.799 41.595 40.800 -0.007 0.000 1.076 153 D HN 0.482 nan 8.370 nan 0.000 0.533 154 Y N 2.071 122.413 120.300 0.069 0.000 2.837 154 Y HA -0.414 4.137 4.550 0.000 0.000 0.470 154 Y C 1.609 177.530 175.900 0.034 0.000 1.162 154 Y CA 1.762 59.894 58.100 0.054 0.000 2.664 154 Y CB -1.167 37.316 38.460 0.038 0.000 1.182 154 Y HN 0.595 nan 8.280 nan 0.000 0.621 155 D N -0.364 120.168 120.400 0.220 0.000 2.469 155 D HA 0.177 4.817 4.640 0.000 0.000 0.215 155 D C 0.019 176.352 176.300 0.056 0.000 1.154 155 D CA 0.673 54.735 54.000 0.104 0.000 0.832 155 D CB -0.174 40.673 40.800 0.079 0.000 1.008 155 D HN 0.319 nan 8.370 nan 0.000 0.506 156 C N 1.659 120.992 119.300 0.055 0.000 2.295 156 C HA 0.567 5.028 4.460 0.000 0.000 0.331 156 C C 0.030 174.990 174.990 -0.050 0.000 1.280 156 C CA -0.342 58.682 59.018 0.011 0.000 1.746 156 C CB 0.258 28.009 27.740 0.019 0.000 2.328 156 C HN 0.093 nan 8.230 nan 0.000 0.521 157 V N 6.901 126.762 119.914 -0.087 0.000 2.406 157 V HA 0.310 4.430 4.120 0.000 0.000 0.272 157 V C 0.472 176.416 176.094 -0.251 0.000 1.043 157 V CA 0.233 62.376 62.300 -0.263 0.000 0.915 157 V CB 1.504 33.019 31.823 -0.514 0.000 0.988 157 V HN 0.965 nan 8.190 nan 0.000 0.466 158 S N 5.827 121.394 115.700 -0.221 0.000 2.474 158 S HA 0.534 5.004 4.470 0.000 0.000 0.320 158 S C -0.413 174.150 174.600 -0.062 0.000 1.067 158 S CA -0.357 57.804 58.200 -0.066 0.000 1.127 158 S CB -0.095 63.089 63.200 -0.027 0.000 0.971 158 S HN 0.450 nan 8.310 nan 0.000 0.472 159 F N 1.884 121.959 119.950 0.208 0.000 2.456 159 F HA 0.195 4.722 4.527 0.000 0.000 0.358 159 F C 1.590 177.421 175.800 0.053 0.000 1.095 159 F CA -0.782 57.297 58.000 0.132 0.000 1.216 159 F CB 0.410 39.435 39.000 0.042 0.000 1.125 159 F HN 0.696 nan 8.300 nan 0.000 0.549 160 C N 1.612 121.012 119.300 0.167 0.000 3.724 160 C HA 0.443 4.903 4.460 0.000 0.000 0.327 160 C C -0.475 174.572 174.990 0.095 0.000 1.490 160 C CA -0.726 58.332 59.018 0.067 0.000 1.825 160 C CB -1.212 26.490 27.740 -0.063 0.000 2.613 160 C HN 0.721 nan 8.230 nan 0.000 0.692 161 Y N 0.886 121.126 120.300 -0.099 0.000 2.552 161 Y HA 0.686 5.236 4.550 0.000 0.000 0.337 161 Y C -1.209 174.693 175.900 0.004 0.000 1.094 161 Y CA -1.084 56.977 58.100 -0.065 0.000 1.028 161 Y CB 1.618 39.886 38.460 -0.320 0.000 1.321 161 Y HN 0.254 nan 8.280 nan 0.000 0.456 162 M N 5.469 124.682 119.600 -0.645 0.000 2.267 162 M HA 0.328 4.808 4.480 0.000 0.000 0.289 162 M C -1.972 173.881 176.300 -0.745 0.000 1.043 162 M CA -0.734 54.276 55.300 -0.483 0.000 0.928 162 M CB 1.082 33.484 32.600 -0.330 0.000 1.613 162 M HN 0.939 nan 8.290 nan 0.000 0.450 163 H N 3.180 121.907 119.070 -0.572 0.000 2.764 163 H HA 0.274 4.830 4.556 0.000 0.000 0.341 163 H C -0.229 174.923 175.328 -0.292 0.000 1.072 163 H CA 1.154 56.943 56.048 -0.431 0.000 1.444 163 H CB 0.588 30.026 29.762 -0.539 0.000 1.458 163 H HN 0.717 nan 8.280 nan 0.000 0.572 164 H N 3.998 122.618 119.070 -0.751 0.000 2.735 164 H HA 0.165 4.721 4.556 0.000 0.000 0.250 164 H C 0.274 175.381 175.328 -0.368 0.000 0.948 164 H CA 0.665 56.497 56.048 -0.359 0.000 1.137 164 H CB 0.836 30.549 29.762 -0.082 0.000 1.440 164 H HN 0.619 nan 8.280 nan 0.000 0.444 165 M N -0.347 119.067 119.600 -0.310 0.000 3.084 165 M HA 0.397 4.877 4.480 0.000 0.000 0.273 165 M C -1.809 174.591 176.300 0.167 0.000 1.242 165 M CA -0.839 54.418 55.300 -0.071 0.000 0.819 165 M CB 3.425 36.036 32.600 0.019 0.000 1.625 165 M HN -0.102 nan 8.290 nan 0.000 0.493 166 E N 1.182 121.474 120.200 0.153 0.000 2.222 166 E HA 0.606 4.957 4.350 0.000 0.000 0.267 166 E C -1.928 174.661 176.600 -0.017 0.000 0.884 166 E CA -0.762 55.721 56.400 0.138 0.000 0.764 166 E CB 2.167 31.988 29.700 0.202 0.000 1.169 166 E HN 0.602 nan 8.360 nan 0.000 0.413 167 L N 5.390 126.553 121.223 -0.100 0.000 2.456 167 L HA 0.289 4.629 4.340 0.000 0.000 0.257 167 L C -1.613 175.219 176.870 -0.063 0.000 1.162 167 L CA -1.946 52.826 54.840 -0.113 0.000 0.808 167 L CB 0.324 42.286 42.059 -0.161 0.000 1.136 167 L HN 0.608 nan 8.230 nan 0.000 0.466 168 P HA -0.157 nan 4.420 nan 0.000 0.217 168 P C 1.420 178.708 177.300 -0.020 0.000 1.148 168 P CA 1.155 64.245 63.100 -0.017 0.000 0.828 168 P CB 0.200 31.898 31.700 -0.003 0.000 0.783 169 T N -2.580 111.958 114.554 -0.026 0.000 3.113 169 T HA 0.164 4.514 4.350 0.000 0.000 0.263 169 T C 1.395 176.066 174.700 -0.047 0.000 1.143 169 T CA 1.213 63.298 62.100 -0.025 0.000 1.090 169 T CB -0.954 67.907 68.868 -0.012 0.000 0.922 169 T HN 0.272 nan 8.240 nan 0.000 0.521 170 G N 0.272 109.025 108.800 -0.077 0.000 2.194 170 G HA2 -0.229 3.731 3.960 0.000 0.000 0.236 170 G HA3 -0.229 3.731 3.960 0.000 0.000 0.236 170 G C 0.302 175.044 174.900 -0.263 0.000 0.987 170 G CA 0.211 45.242 45.100 -0.116 0.000 0.635 170 G HN 1.177 nan 8.290 nan 0.000 0.520 171 V N -1.910 117.861 119.914 -0.239 0.000 3.295 171 V HA 0.891 5.011 4.120 0.000 0.000 0.308 171 V C 0.372 176.220 176.094 -0.410 0.000 1.068 171 V CA -0.982 61.147 62.300 -0.286 0.000 1.062 171 V CB 1.109 32.887 31.823 -0.074 0.000 1.162 171 V HN 0.349 nan 8.190 nan 0.000 0.456 172 H N 0.109 119.290 119.070 0.184 0.000 2.670 172 H HA 0.905 5.461 4.556 0.000 0.000 0.361 172 H C -0.014 175.483 175.328 0.281 0.000 1.169 172 H CA 0.152 56.380 56.048 0.299 0.000 1.198 172 H CB 1.833 31.888 29.762 0.489 0.000 1.700 172 H HN 1.163 nan 8.280 nan 0.000 0.542 173 A N 0.885 123.972 122.820 0.445 0.000 2.498 173 A HA 0.839 5.159 4.320 0.000 0.000 0.298 173 A C -0.347 177.559 177.584 0.536 0.000 1.075 173 A CA -0.005 52.294 52.037 0.437 0.000 0.714 173 A CB 1.682 20.716 19.000 0.057 0.000 1.299 173 A HN 0.894 nan 8.150 nan 0.000 0.407 174 G N -0.786 108.321 108.800 0.510 0.000 2.634 174 G HA2 0.772 4.732 3.960 0.000 0.000 0.309 174 G HA3 0.772 4.732 3.960 0.000 0.000 0.309 174 G C -0.468 174.150 174.900 -0.470 0.000 1.299 174 G CA 0.392 45.392 45.100 -0.167 0.000 0.798 174 G HN 1.643 nan 8.290 nan 0.000 0.490 175 T N -1.867 112.257 114.554 -0.717 0.000 2.888 175 T HA 0.672 5.023 4.350 0.000 0.000 0.288 175 T C -0.569 173.957 174.700 -0.290 0.000 1.063 175 T CA -0.104 61.624 62.100 -0.619 0.000 1.010 175 T CB 1.892 70.239 68.868 -0.868 0.000 1.214 175 T HN 0.752 nan 8.240 nan 0.000 0.533 176 D N 0.252 120.405 120.400 -0.411 0.000 2.478 176 D HA 0.200 4.840 4.640 0.000 0.000 0.269 176 D C 1.056 177.164 176.300 -0.319 0.000 1.232 176 D CA -1.040 52.821 54.000 -0.231 0.000 1.059 176 D CB 0.175 40.798 40.800 -0.296 0.000 1.104 176 D HN 0.282 nan 8.370 nan 0.000 0.566 177 L N -0.308 120.665 121.223 -0.417 0.000 2.675 177 L HA 0.056 4.396 4.340 0.000 0.000 0.239 177 L C 1.040 177.579 176.870 -0.552 0.000 1.151 177 L CA 0.997 55.376 54.840 -0.768 0.000 0.905 177 L CB -1.122 39.915 42.059 -1.704 0.000 1.057 177 L HN 0.520 nan 8.230 nan 0.000 0.435 178 E N -0.698 119.338 120.200 -0.273 0.000 2.498 178 E HA 0.156 4.506 4.350 0.000 0.000 0.203 178 E C 1.291 177.816 176.600 -0.125 0.000 1.013 178 E CA 0.460 56.798 56.400 -0.105 0.000 0.927 178 E CB 0.626 30.299 29.700 -0.045 0.000 1.012 178 E HN 0.463 nan 8.360 nan 0.000 0.482 179 G N 2.450 111.126 108.800 -0.207 0.000 2.159 179 G HA2 -0.291 3.669 3.960 0.000 0.000 0.256 179 G HA3 -0.291 3.669 3.960 0.000 0.000 0.256 179 G C 0.119 174.860 174.900 -0.265 0.000 0.977 179 G CA 0.085 45.054 45.100 -0.217 0.000 0.652 179 G HN 0.117 nan 8.290 nan 0.000 0.531 180 K N 0.083 120.319 120.400 -0.274 0.000 2.227 180 K HA 0.503 4.823 4.320 0.000 0.000 0.280 180 K C 0.058 176.445 176.600 -0.355 0.000 1.041 180 K CA -0.720 55.424 56.287 -0.239 0.000 0.905 180 K CB 0.793 33.171 32.500 -0.203 0.000 1.068 180 K HN 0.085 nan 8.250 nan 0.000 0.470 181 F N 1.877 121.668 119.950 -0.264 0.000 2.553 181 F HA -0.024 4.503 4.527 0.000 0.000 0.356 181 F C 0.430 176.103 175.800 -0.211 0.000 1.142 181 F CA 0.426 58.309 58.000 -0.194 0.000 1.322 181 F CB 0.319 39.274 39.000 -0.075 0.000 1.126 181 F HN 0.380 nan 8.300 nan 0.000 0.599 182 Y N 1.856 122.281 120.300 0.209 0.000 2.341 182 Y HA 0.500 5.050 4.550 0.000 0.000 0.340 182 Y C 0.627 176.613 175.900 0.143 0.000 0.997 182 Y CA -0.068 58.107 58.100 0.125 0.000 1.149 182 Y CB 0.899 39.551 38.460 0.321 0.000 1.171 182 Y HN 0.804 nan 8.280 nan 0.000 0.494 183 G N 4.597 113.223 108.800 -0.290 0.000 2.707 183 G HA2 -0.136 3.824 3.960 0.000 0.000 0.686 183 G HA3 -0.136 3.824 3.960 0.000 0.000 0.686 183 G C -2.839 171.741 174.900 -0.533 0.000 1.315 183 G CA -1.253 43.643 45.100 -0.341 0.000 0.832 183 G HN 0.484 nan 8.290 nan 0.000 0.573 184 P HA 0.385 nan 4.420 nan 0.000 0.225 184 P C -0.588 176.248 177.300 -0.774 0.000 1.768 184 P CA 0.221 62.932 63.100 -0.648 0.000 0.943 184 P CB -0.877 30.547 31.700 -0.461 0.000 1.936 185 F N 0.252 120.080 119.950 -0.203 0.000 2.579 185 F HA 0.544 5.071 4.527 0.001 0.000 0.324 185 F C 0.662 176.013 175.800 -0.747 0.000 1.058 185 F CA -1.376 56.377 58.000 -0.411 0.000 0.944 185 F CB 2.126 40.873 39.000 -0.421 0.000 1.245 185 F HN -0.157 nan 8.300 nan 0.000 0.477 186 V N -1.618 118.039 119.914 -0.428 0.000 2.823 186 V HA 0.470 4.590 4.120 0.000 0.000 0.312 186 V C -1.038 174.848 176.094 -0.348 0.000 1.072 186 V CA -1.110 60.934 62.300 -0.427 0.000 0.937 186 V CB 1.854 33.593 31.823 -0.140 0.000 1.013 186 V HN 0.728 nan 8.190 nan 0.000 0.430 187 D N 2.877 123.196 120.400 -0.135 0.000 2.608 187 D HA 0.283 4.923 4.640 0.000 0.000 0.224 187 D C 0.249 176.661 176.300 0.187 0.000 1.123 187 D CA -0.134 53.940 54.000 0.124 0.000 1.030 187 D CB -0.288 40.730 40.800 0.362 0.000 1.093 187 D HN 0.876 nan 8.370 nan 0.000 0.497 188 R N -0.614 119.929 120.500 0.072 0.000 2.680 188 R HA 0.342 4.682 4.340 0.000 0.000 0.269 188 R C -0.845 175.460 176.300 0.010 0.000 1.026 188 R CA -0.925 55.211 56.100 0.060 0.000 0.889 188 R CB 0.845 31.179 30.300 0.056 0.000 1.241 188 R HN -0.083 nan 8.270 nan 0.000 0.463 189 Q N 2.056 121.856 119.800 -0.000 0.000 3.026 189 Q HA 0.136 4.476 4.340 0.000 0.000 0.258 189 Q C -0.463 175.534 176.000 -0.005 0.000 1.388 189 Q CA -0.006 55.791 55.803 -0.009 0.000 1.000 189 Q CB 0.683 29.413 28.738 -0.014 0.000 1.634 189 Q HN 0.684 nan 8.270 nan 0.000 0.571 190 T N -3.259 111.294 114.554 -0.002 0.000 2.930 190 T HA 0.688 5.038 4.350 0.000 0.000 0.290 190 T C -0.056 174.648 174.700 0.007 0.000 1.052 190 T CA -1.087 61.015 62.100 0.002 0.000 1.017 190 T CB 1.745 70.615 68.868 0.004 0.000 1.137 190 T HN 0.280 nan 8.240 nan 0.000 0.511 191 A N 1.683 124.509 122.820 0.011 0.000 2.484 191 A HA 0.495 4.816 4.320 0.000 0.000 0.268 191 A C 0.112 177.716 177.584 0.033 0.000 1.114 191 A CA -0.230 51.817 52.037 0.018 0.000 0.780 191 A CB -0.457 18.552 19.000 0.016 0.000 1.061 191 A HN 0.760 nan 8.150 nan 0.000 0.505 192 Q N 0.562 120.392 119.800 0.050 0.000 2.359 192 Q HA 0.656 4.996 4.340 0.000 0.000 0.274 192 Q C -0.815 175.270 176.000 0.141 0.000 1.074 192 Q CA -0.631 55.236 55.803 0.106 0.000 0.810 192 Q CB 2.549 31.382 28.738 0.157 0.000 1.342 192 Q HN 0.922 nan 8.270 nan 0.000 0.427 193 A N 0.988 123.917 122.820 0.182 0.000 2.401 193 A HA 0.910 5.230 4.320 0.000 0.000 0.310 193 A C -1.060 176.704 177.584 0.300 0.000 1.075 193 A CA -0.475 51.677 52.037 0.191 0.000 0.746 193 A CB 1.476 20.538 19.000 0.103 0.000 1.277 193 A HN 0.737 nan 8.150 nan 0.000 0.425 194 A N 0.800 123.820 122.820 0.333 0.000 2.271 194 A HA 0.730 5.050 4.320 0.000 0.000 0.288 194 A C 0.851 178.535 177.584 0.166 0.000 1.094 194 A CA 0.127 52.382 52.037 0.363 0.000 0.828 194 A CB 0.153 19.434 19.000 0.469 0.000 1.091 194 A HN 1.863 nan 8.150 nan 0.000 0.493 195 G N -0.366 108.504 108.800 0.116 0.000 2.684 195 G HA2 0.430 4.391 3.960 0.000 0.000 0.255 195 G HA3 0.430 4.391 3.960 0.000 0.000 0.255 195 G C 0.155 175.102 174.900 0.077 0.000 1.219 195 G CA -0.015 45.130 45.100 0.074 0.000 0.901 195 G HN 0.745 nan 8.290 nan 0.000 0.548 196 T N 0.706 115.293 114.554 0.054 0.000 2.916 196 T HA 0.188 4.538 4.350 0.000 0.000 0.303 196 T C 0.216 174.941 174.700 0.043 0.000 1.025 196 T CA 0.241 62.368 62.100 0.045 0.000 1.142 196 T CB 1.024 69.911 68.868 0.033 0.000 0.947 196 T HN 0.519 nan 8.240 nan 0.000 0.544 197 D N 1.093 121.514 120.400 0.036 0.000 2.387 197 D HA 0.581 5.222 4.640 0.000 0.000 0.251 197 D C 0.230 176.530 176.300 0.001 0.000 1.141 197 D CA -0.191 53.820 54.000 0.020 0.000 0.987 197 D CB 1.023 41.831 40.800 0.015 0.000 1.116 197 D HN 0.652 nan 8.370 nan 0.000 0.491 198 T N -2.737 111.801 114.554 -0.026 0.000 2.816 198 T HA 0.509 4.859 4.350 0.000 0.000 0.299 198 T C -0.515 174.106 174.700 -0.133 0.000 1.230 198 T CA -0.901 61.169 62.100 -0.050 0.000 1.007 198 T CB 0.995 69.852 68.868 -0.018 0.000 1.289 198 T HN 0.178 nan 8.240 nan 0.000 0.508 199 T N 1.628 116.025 114.554 -0.261 0.000 2.856 199 T HA 0.451 4.802 4.350 0.000 0.000 0.292 199 T C 0.433 174.899 174.700 -0.389 0.000 0.980 199 T CA -0.509 61.314 62.100 -0.462 0.000 1.091 199 T CB 0.044 68.299 68.868 -1.022 0.000 0.936 199 T HN 0.521 nan 8.240 nan 0.000 0.503 200 I N 3.891 124.296 120.570 -0.275 0.000 2.357 200 I HA 0.033 4.204 4.170 0.000 0.000 0.300 200 I C 1.763 177.806 176.117 -0.124 0.000 1.159 200 I CA -0.196 61.005 61.300 -0.165 0.000 1.339 200 I CB -0.204 37.723 38.000 -0.122 0.000 1.458 200 I HN 0.737 nan 8.210 nan 0.000 0.577 201 T N 4.639 119.168 114.554 -0.042 0.000 2.665 201 T HA -0.238 4.113 4.350 0.000 0.000 0.268 201 T C 1.860 176.621 174.700 0.101 0.000 1.035 201 T CA 1.453 63.652 62.100 0.165 0.000 1.151 201 T CB -0.133 68.938 68.868 0.338 0.000 0.862 201 T HN 0.520 nan 8.240 nan 0.000 0.438 202 L N 2.018 123.222 121.223 -0.032 0.000 2.013 202 L HA -0.144 4.196 4.340 0.000 0.000 0.212 202 L C 1.889 178.793 176.870 0.055 0.000 1.073 202 L CA 1.837 56.653 54.840 -0.041 0.000 0.753 202 L CB -0.913 41.024 42.059 -0.204 0.000 0.890 202 L HN 0.126 nan 8.230 nan 0.000 0.432 203 N N -0.791 117.936 118.700 0.044 0.000 2.142 203 N HA -0.123 4.618 4.740 0.000 0.000 0.186 203 N C 1.889 177.500 175.510 0.167 0.000 1.023 203 N CA 1.612 54.727 53.050 0.108 0.000 0.852 203 N CB -0.617 37.901 38.487 0.052 0.000 0.998 203 N HN 0.279 nan 8.380 nan 0.000 0.424 204 V N 1.495 121.483 119.914 0.123 0.000 2.332 204 V HA -0.179 3.941 4.120 0.000 0.000 0.248 204 V C 2.295 178.543 176.094 0.257 0.000 1.055 204 V CA 1.255 63.668 62.300 0.188 0.000 1.038 204 V CB -0.580 31.369 31.823 0.211 0.000 0.651 204 V HN 0.238 nan 8.190 nan 0.000 0.450 205 L N 0.062 121.396 121.223 0.185 0.000 2.046 205 L HA -0.138 4.202 4.340 0.000 0.000 0.208 205 L C 2.748 179.760 176.870 0.236 0.000 1.077 205 L CA 1.539 56.463 54.840 0.140 0.000 0.747 205 L CB -0.831 41.302 42.059 0.122 0.000 0.896 205 L HN 0.350 nan 8.230 nan 0.000 0.432 206 A N -0.611 122.366 122.820 0.262 0.000 1.940 206 A HA -0.280 4.040 4.320 0.000 0.000 0.219 206 A C 2.017 179.735 177.584 0.223 0.000 1.176 206 A CA 1.670 53.870 52.037 0.273 0.000 0.631 206 A CB -1.037 18.098 19.000 0.226 0.000 0.814 206 A HN 0.649 nan 8.150 nan 0.000 0.446 207 W N 0.561 121.853 121.300 -0.013 0.000 2.381 207 W HA -0.093 4.567 4.660 0.000 0.000 0.301 207 W C 1.677 178.030 176.519 -0.278 0.000 1.205 207 W CA 1.642 58.873 57.345 -0.188 0.000 1.285 207 W CB -0.298 29.104 29.460 -0.097 0.000 1.133 207 W HN 0.238 nan 8.180 nan 0.000 0.521 208 L N -0.530 120.571 121.223 -0.204 0.000 2.131 208 L HA -0.255 4.085 4.340 0.000 0.000 0.210 208 L C 2.246 178.898 176.870 -0.363 0.000 1.092 208 L CA 1.235 55.750 54.840 -0.541 0.000 0.759 208 L CB -0.983 40.795 42.059 -0.469 0.000 0.903 208 L HN 0.002 nan 8.230 nan 0.000 0.435 209 Y N -0.251 119.941 120.300 -0.180 0.000 2.242 209 Y HA -0.170 4.380 4.550 0.000 0.000 0.291 209 Y C 2.601 178.366 175.900 -0.225 0.000 1.137 209 Y CA 1.014 59.032 58.100 -0.137 0.000 1.181 209 Y CB -0.563 37.851 38.460 -0.077 0.000 0.989 209 Y HN 0.114 nan 8.280 nan 0.000 0.527 210 A N 0.013 122.702 122.820 -0.220 0.000 1.902 210 A HA -0.172 4.149 4.320 0.000 0.000 0.217 210 A C 2.458 179.744 177.584 -0.496 0.000 1.181 210 A CA 1.895 53.660 52.037 -0.453 0.000 0.623 210 A CB -1.252 17.158 19.000 -0.983 0.000 0.818 210 A HN 0.396 nan 8.150 nan 0.000 0.443 211 A N -0.657 121.807 122.820 -0.593 0.000 1.902 211 A HA -0.002 4.318 4.320 0.000 0.000 0.217 211 A C 2.247 179.708 177.584 -0.205 0.000 1.181 211 A CA 1.852 53.625 52.037 -0.440 0.000 0.623 211 A CB -0.876 17.828 19.000 -0.493 0.000 0.818 211 A HN 0.383 nan 8.150 nan 0.000 0.443 212 V N 0.597 120.425 119.914 -0.142 0.000 2.270 212 V HA -0.253 3.868 4.120 0.000 0.000 0.245 212 V C 2.514 178.553 176.094 -0.093 0.000 1.043 212 V CA 1.979 64.206 62.300 -0.122 0.000 1.014 212 V CB -0.912 30.849 31.823 -0.103 0.000 0.645 212 V HN 0.787 nan 8.190 nan 0.000 0.447 213 I N 0.003 120.533 120.570 -0.068 0.000 2.530 213 I HA -0.184 3.986 4.170 0.000 0.000 0.257 213 I C 1.576 177.655 176.117 -0.062 0.000 1.179 213 I CA 1.912 63.183 61.300 -0.048 0.000 1.440 213 I CB -0.859 37.123 38.000 -0.031 0.000 1.087 213 I HN 0.204 nan 8.210 nan 0.000 0.440 214 N N 0.948 119.590 118.700 -0.097 0.000 2.383 214 N HA 0.269 5.009 4.740 0.000 0.000 0.192 214 N C 1.204 176.675 175.510 -0.065 0.000 1.141 214 N CA 0.952 53.955 53.050 -0.079 0.000 0.851 214 N CB 0.510 38.932 38.487 -0.109 0.000 0.976 214 N HN 0.670 nan 8.380 nan 0.000 0.465 215 G N -0.166 108.591 108.800 -0.073 0.000 2.176 215 G HA2 -0.243 3.718 3.960 0.000 0.000 0.232 215 G HA3 -0.243 3.718 3.960 0.000 0.000 0.232 215 G C -0.403 174.452 174.900 -0.076 0.000 0.986 215 G CA -0.124 44.937 45.100 -0.065 0.000 0.643 215 G HN 0.403 nan 8.290 nan 0.000 0.522 216 D N -0.184 120.160 120.400 -0.094 0.000 2.193 216 D HA 0.701 5.341 4.640 0.000 0.000 0.244 216 D C 1.151 177.268 176.300 -0.305 0.000 1.064 216 D CA -0.630 53.313 54.000 -0.095 0.000 0.845 216 D CB 0.623 41.433 40.800 0.017 0.000 1.148 216 D HN 0.273 nan 8.370 nan 0.000 0.464 217 R N 2.994 123.258 120.500 -0.392 0.000 2.549 217 R HA 0.119 4.459 4.340 0.000 0.000 0.399 217 R C 1.394 177.256 176.300 -0.729 0.000 0.964 217 R CA -0.410 55.262 56.100 -0.713 0.000 1.173 217 R CB 0.309 30.365 30.300 -0.406 0.000 1.535 217 R HN 0.608 nan 8.270 nan 0.000 0.551 218 W N 1.342 122.329 121.300 -0.522 0.000 2.364 218 W HA -0.208 4.452 4.660 0.001 0.000 0.281 218 W C 0.555 176.921 176.519 -0.254 0.000 1.219 218 W CA 0.868 58.038 57.345 -0.292 0.000 1.220 218 W CB -0.626 28.768 29.460 -0.109 0.000 1.127 218 W HN 0.063 nan 8.180 nan 0.000 0.556 219 F N 0.533 119.981 119.950 -0.835 0.000 2.811 219 F HA 0.391 4.919 4.527 0.000 0.000 0.301 219 F C 1.002 176.571 175.800 -0.385 0.000 1.151 219 F CA -0.798 56.692 58.000 -0.851 0.000 1.412 219 F CB -1.403 36.784 39.000 -1.354 0.000 1.113 219 F HN -0.327 nan 8.300 nan 0.000 0.579 220 L N 2.040 122.947 121.223 -0.526 0.000 2.472 220 L HA 0.235 4.575 4.340 0.000 0.000 0.260 220 L C -0.192 176.579 176.870 -0.164 0.000 1.209 220 L CA -0.506 54.162 54.840 -0.287 0.000 0.817 220 L CB 0.538 42.379 42.059 -0.363 0.000 1.106 220 L HN 0.370 nan 8.230 nan 0.000 0.479 221 N N -0.898 117.721 118.700 -0.134 0.000 2.972 221 N HA 0.288 5.028 4.740 0.000 0.000 0.262 221 N C -0.380 174.984 175.510 -0.244 0.000 1.478 221 N CA -1.121 51.818 53.050 -0.185 0.000 0.841 221 N CB 0.776 39.182 38.487 -0.134 0.000 1.512 221 N HN 0.472 nan 8.380 nan 0.000 0.548 222 R N -0.668 119.563 120.500 -0.448 0.000 2.320 222 R HA 0.327 4.667 4.340 0.000 0.000 0.211 222 R C -0.595 175.535 176.300 -0.285 0.000 0.931 222 R CA -0.186 55.694 56.100 -0.367 0.000 1.071 222 R CB -0.552 29.517 30.300 -0.385 0.000 1.025 222 R HN 0.364 nan 8.270 nan 0.000 0.495 223 F N 0.063 120.008 119.950 -0.009 0.000 2.380 223 F HA 0.435 4.963 4.527 0.000 0.000 0.319 223 F C 0.937 176.736 175.800 -0.001 0.000 1.113 223 F CA -0.819 57.181 58.000 0.000 0.000 1.056 223 F CB 1.653 40.658 39.000 0.009 0.000 1.289 223 F HN -0.172 nan 8.300 nan 0.000 0.515 224 T N -1.028 113.670 114.554 0.240 0.000 2.696 224 T HA 0.580 4.930 4.350 0.000 0.000 0.291 224 T C -1.213 173.551 174.700 0.107 0.000 1.095 224 T CA -0.348 61.828 62.100 0.126 0.000 1.026 224 T CB 1.892 70.811 68.868 0.084 0.000 1.390 224 T HN 0.772 nan 8.240 nan 0.000 0.513 225 T N 0.355 114.956 114.554 0.080 0.000 2.786 225 T HA 0.604 4.954 4.350 0.000 0.000 0.316 225 T C -0.764 173.982 174.700 0.075 0.000 1.503 225 T CA -0.097 62.053 62.100 0.082 0.000 1.019 225 T CB 1.148 70.090 68.868 0.124 0.000 1.415 225 T HN 1.019 nan 8.240 nan 0.000 0.496 226 T N 1.314 115.916 114.554 0.081 0.000 2.902 226 T HA 0.479 4.830 4.350 0.000 0.000 0.280 226 T C 1.594 176.362 174.700 0.114 0.000 0.992 226 T CA -0.801 61.344 62.100 0.075 0.000 1.015 226 T CB 0.841 69.746 68.868 0.062 0.000 1.044 226 T HN 0.587 nan 8.240 nan 0.000 0.520 227 L N 0.686 121.971 121.223 0.103 0.000 2.046 227 L HA -0.112 4.229 4.340 0.000 0.000 0.208 227 L C 2.767 179.747 176.870 0.184 0.000 1.077 227 L CA 1.435 56.362 54.840 0.145 0.000 0.747 227 L CB -0.474 41.647 42.059 0.103 0.000 0.896 227 L HN 0.764 nan 8.230 nan 0.000 0.432 228 N N -0.145 118.626 118.700 0.119 0.000 2.069 228 N HA -0.219 4.521 4.740 0.000 0.000 0.191 228 N C 1.311 176.873 175.510 0.087 0.000 1.031 228 N CA 1.823 54.929 53.050 0.094 0.000 0.852 228 N CB -0.049 38.475 38.487 0.061 0.000 1.018 228 N HN 0.406 nan 8.380 nan 0.000 0.423 229 D N 0.105 120.559 120.400 0.089 0.000 2.178 229 D HA -0.128 4.512 4.640 0.000 0.000 0.202 229 D C 1.657 178.003 176.300 0.077 0.000 0.974 229 D CA 0.441 54.480 54.000 0.065 0.000 0.841 229 D CB -0.377 40.457 40.800 0.056 0.000 0.953 229 D HN 0.257 nan 8.370 nan 0.000 0.478 230 F N 2.204 122.166 119.950 0.019 0.000 2.102 230 F HA -0.148 4.379 4.527 0.000 0.000 0.298 230 F C 1.859 177.677 175.800 0.029 0.000 1.105 230 F CA 1.168 59.178 58.000 0.018 0.000 1.239 230 F CB -0.251 38.766 39.000 0.029 0.000 0.991 230 F HN -0.169 nan 8.300 nan 0.000 0.474 231 N N 0.946 119.620 118.700 -0.044 0.000 2.223 231 N HA -0.144 4.596 4.740 0.000 0.000 0.185 231 N C 2.063 177.494 175.510 -0.131 0.000 1.016 231 N CA 1.455 54.437 53.050 -0.114 0.000 0.863 231 N CB -0.551 37.983 38.487 0.078 0.000 0.983 231 N HN 0.378 nan 8.380 nan 0.000 0.429 232 L N 0.221 121.398 121.223 -0.076 0.000 2.131 232 L HA -0.122 4.218 4.340 0.000 0.000 0.210 232 L C 2.084 178.904 176.870 -0.083 0.000 1.092 232 L CA 0.735 55.541 54.840 -0.056 0.000 0.759 232 L CB -0.234 41.809 42.059 -0.028 0.000 0.903 232 L HN -0.009 nan 8.230 nan 0.000 0.435 233 V N -0.480 119.349 119.914 -0.141 0.000 2.331 233 V HA -0.109 4.012 4.120 0.000 0.000 0.242 233 V C 2.685 178.721 176.094 -0.097 0.000 1.034 233 V CA 1.461 63.701 62.300 -0.100 0.000 1.027 233 V CB -0.674 31.071 31.823 -0.131 0.000 0.667 233 V HN 0.406 nan 8.190 nan 0.000 0.457 234 A N -0.333 122.244 122.820 -0.404 0.000 1.917 234 A HA -0.292 4.028 4.320 0.000 0.000 0.219 234 A C 2.224 179.778 177.584 -0.049 0.000 1.182 234 A CA 2.445 54.243 52.037 -0.398 0.000 0.633 234 A CB -0.614 17.918 19.000 -0.779 0.000 0.819 234 A HN 0.504 nan 8.150 nan 0.000 0.448 235 M N -0.960 118.609 119.600 -0.052 0.000 2.358 235 M HA -0.132 4.349 4.480 0.000 0.000 0.264 235 M C 1.851 178.154 176.300 0.005 0.000 1.064 235 M CA 1.300 56.611 55.300 0.018 0.000 1.093 235 M CB -0.181 32.419 32.600 0.001 0.000 1.401 235 M HN 0.344 nan 8.290 nan 0.000 0.440 236 K N -0.687 119.691 120.400 -0.037 0.000 2.288 236 K HA -0.117 4.203 4.320 0.000 0.000 0.201 236 K C 0.480 176.903 176.600 -0.296 0.000 1.048 236 K CA 0.996 57.175 56.287 -0.180 0.000 0.956 236 K CB 0.102 32.437 32.500 -0.275 0.000 0.746 236 K HN 0.360 nan 8.250 nan 0.000 0.461 237 Y N 0.416 120.701 120.300 -0.026 0.000 2.625 237 Y HA 0.111 4.661 4.550 0.000 0.000 0.285 237 Y C 0.202 176.208 175.900 0.177 0.000 1.168 237 Y CA -0.609 57.514 58.100 0.039 0.000 1.250 237 Y CB -0.126 38.304 38.460 -0.051 0.000 1.130 237 Y HN 0.103 nan 8.280 nan 0.000 0.526 238 N N -0.533 118.290 118.700 0.205 0.000 2.747 238 N HA -0.275 4.465 4.740 0.000 0.000 0.249 238 N C -1.308 174.335 175.510 0.221 0.000 1.107 238 N CA 0.372 53.522 53.050 0.167 0.000 0.707 238 N CB -1.712 36.841 38.487 0.110 0.000 1.054 238 N HN 0.298 nan 8.380 nan 0.000 0.555 239 Y N 0.748 121.078 120.300 0.049 0.000 2.352 239 Y HA 0.385 4.935 4.550 0.000 0.000 0.326 239 Y C 0.953 176.880 175.900 0.045 0.000 1.166 239 Y CA -0.708 57.420 58.100 0.046 0.000 1.182 239 Y CB 0.824 39.310 38.460 0.044 0.000 1.216 239 Y HN 0.026 nan 8.280 nan 0.000 0.474 240 E N 4.374 124.653 120.200 0.131 0.000 2.414 240 E HA 0.069 4.420 4.350 0.000 0.000 0.263 240 E C -2.369 174.344 176.600 0.188 0.000 1.000 240 E CA -1.470 54.999 56.400 0.115 0.000 0.914 240 E CB 0.394 30.127 29.700 0.055 0.000 0.948 240 E HN 0.331 nan 8.360 nan 0.000 0.444 241 P HA -0.007 nan 4.420 nan 0.000 0.268 241 P C -0.409 177.061 177.300 0.285 0.000 1.205 241 P CA -0.198 63.020 63.100 0.196 0.000 0.771 241 P CB 0.407 32.191 31.700 0.141 0.000 0.858 242 L N 4.088 125.524 121.223 0.355 0.000 2.312 242 L HA 0.495 4.836 4.340 0.000 0.000 0.281 242 L C 0.352 177.401 176.870 0.297 0.000 1.070 242 L CA 0.357 55.450 54.840 0.421 0.000 0.805 242 L CB 0.770 43.071 42.059 0.404 0.000 1.174 242 L HN 0.463 nan 8.230 nan 0.000 0.434 243 T N 0.551 115.246 114.554 0.235 0.000 2.949 243 T HA 0.301 4.651 4.350 0.000 0.000 0.287 243 T C 0.562 175.237 174.700 -0.042 0.000 1.034 243 T CA -0.474 61.608 62.100 -0.031 0.000 1.018 243 T CB 1.323 70.028 68.868 -0.271 0.000 1.135 243 T HN 0.528 nan 8.240 nan 0.000 0.532 244 Q N 0.164 119.938 119.800 -0.043 0.000 2.170 244 Q HA -0.100 4.241 4.340 0.000 0.000 0.203 244 Q C 1.517 177.495 176.000 -0.036 0.000 0.976 244 Q CA 1.870 57.663 55.803 -0.017 0.000 0.858 244 Q CB -0.772 27.960 28.738 -0.011 0.000 0.907 244 Q HN 0.763 nan 8.270 nan 0.000 0.433 245 D N -0.988 119.344 120.400 -0.112 0.000 2.117 245 D HA -0.156 4.484 4.640 0.000 0.000 0.197 245 D C 1.600 177.894 176.300 -0.010 0.000 0.987 245 D CA 1.139 55.083 54.000 -0.092 0.000 0.829 245 D CB -0.140 40.568 40.800 -0.154 0.000 0.961 245 D HN 0.440 nan 8.370 nan 0.000 0.460 246 H N -0.192 118.905 119.070 0.044 0.000 2.353 246 H HA -0.069 4.488 4.556 0.001 0.000 0.300 246 H C 2.401 177.752 175.328 0.038 0.000 1.090 246 H CA 1.299 57.377 56.048 0.049 0.000 1.327 246 H CB -0.845 28.956 29.762 0.065 0.000 1.383 246 H HN 0.162 nan 8.280 nan 0.000 0.508 247 V N 0.455 120.454 119.914 0.141 0.000 2.515 247 V HA -0.144 3.976 4.120 0.000 0.000 0.250 247 V C 1.676 177.800 176.094 0.050 0.000 1.058 247 V CA 2.100 64.448 62.300 0.079 0.000 1.064 247 V CB -0.156 31.695 31.823 0.048 0.000 0.675 247 V HN 0.085 nan 8.190 nan 0.000 0.461 248 D N 0.707 121.132 120.400 0.042 0.000 2.144 248 D HA -0.073 4.567 4.640 0.000 0.000 0.200 248 D C 2.168 178.485 176.300 0.027 0.000 0.978 248 D CA 1.511 55.525 54.000 0.024 0.000 0.833 248 D CB -0.155 40.655 40.800 0.017 0.000 0.961 248 D HN 0.443 nan 8.370 nan 0.000 0.470 249 I N 0.673 121.277 120.570 0.055 0.000 2.361 249 I HA -0.166 4.004 4.170 0.000 0.000 0.251 249 I C 2.161 178.295 176.117 0.028 0.000 1.133 249 I CA 0.731 62.067 61.300 0.060 0.000 1.413 249 I CB -0.745 37.320 38.000 0.108 0.000 1.073 249 I HN 0.060 nan 8.210 nan 0.000 0.424 250 L N 0.093 121.322 121.223 0.011 0.000 2.599 250 L HA 0.064 4.405 4.340 0.000 0.000 0.230 250 L C 2.466 179.247 176.870 -0.149 0.000 1.141 250 L CA 0.334 55.128 54.840 -0.077 0.000 0.877 250 L CB -0.758 41.282 42.059 -0.032 0.000 1.009 250 L HN 0.213 nan 8.230 nan 0.000 0.447 251 G N 1.784 110.542 108.800 -0.070 0.000 2.631 251 G HA2 -0.262 3.698 3.960 0.000 0.000 0.219 251 G HA3 -0.262 3.698 3.960 0.000 0.000 0.219 251 G C -0.624 174.215 174.900 -0.101 0.000 1.214 251 G CA 0.989 46.048 45.100 -0.068 0.000 0.785 251 G HN 0.297 nan 8.290 nan 0.000 0.596 252 P HA -0.110 nan 4.420 nan 0.000 0.215 252 P C 2.157 179.372 177.300 -0.140 0.000 1.163 252 P CA 0.967 64.023 63.100 -0.073 0.000 0.894 252 P CB -0.229 31.454 31.700 -0.028 0.000 0.791 253 L N -1.233 119.846 121.223 -0.239 0.000 2.079 253 L HA -0.186 4.154 4.340 0.000 0.000 0.210 253 L C 2.613 179.158 176.870 -0.540 0.000 1.081 253 L CA 1.619 56.217 54.840 -0.403 0.000 0.752 253 L CB -0.980 40.717 42.059 -0.603 0.000 0.896 253 L HN 0.078 nan 8.230 nan 0.000 0.433 254 S N -0.465 114.913 115.700 -0.537 0.000 2.368 254 S HA -0.158 4.313 4.470 0.000 0.000 0.224 254 S C 2.099 176.652 174.600 -0.079 0.000 1.029 254 S CA 1.228 59.267 58.200 -0.268 0.000 0.988 254 S CB -0.049 63.073 63.200 -0.130 0.000 0.838 254 S HN 0.455 nan 8.310 nan 0.000 0.462 255 A N 0.577 123.345 122.820 -0.086 0.000 1.969 255 A HA -0.059 4.262 4.320 0.000 0.000 0.218 255 A C 2.110 179.676 177.584 -0.030 0.000 1.169 255 A CA 1.498 53.512 52.037 -0.040 0.000 0.635 255 A CB -0.705 18.274 19.000 -0.035 0.000 0.810 255 A HN 0.697 nan 8.150 nan 0.000 0.445 256 Q N -0.314 119.458 119.800 -0.046 0.000 2.172 256 Q HA -0.133 4.207 4.340 0.000 0.000 0.200 256 Q C 1.906 177.904 176.000 -0.004 0.000 0.964 256 Q CA 1.897 57.685 55.803 -0.026 0.000 0.855 256 Q CB -0.075 28.643 28.738 -0.034 0.000 0.918 256 Q HN 0.769 nan 8.270 nan 0.000 0.444 257 T N -5.133 109.432 114.554 0.020 0.000 3.037 257 T HA 0.278 4.629 4.350 0.000 0.000 0.251 257 T C 1.258 175.984 174.700 0.044 0.000 1.079 257 T CA 0.596 62.729 62.100 0.056 0.000 1.067 257 T CB 0.637 69.602 68.868 0.162 0.000 0.948 257 T HN 0.421 nan 8.240 nan 0.000 0.496 258 G N 1.590 110.415 108.800 0.041 0.000 2.143 258 G HA2 -0.196 3.765 3.960 0.000 0.000 0.249 258 G HA3 -0.196 3.765 3.960 0.000 0.000 0.249 258 G C -0.033 174.892 174.900 0.042 0.000 0.981 258 G CA 0.143 45.259 45.100 0.027 0.000 0.665 258 G HN 0.662 nan 8.290 nan 0.000 0.528 259 I N 1.533 122.167 120.570 0.106 0.000 2.330 259 I HA 0.575 4.745 4.170 0.000 0.000 0.289 259 I C 0.981 177.197 176.117 0.166 0.000 1.001 259 I CA -0.575 60.789 61.300 0.107 0.000 1.193 259 I CB 1.552 39.598 38.000 0.077 0.000 1.345 259 I HN 0.279 nan 8.210 nan 0.000 0.461 260 A N 5.652 128.523 122.820 0.086 0.000 2.531 260 A HA 0.173 4.494 4.320 0.000 0.000 0.236 260 A C 1.352 179.007 177.584 0.118 0.000 1.062 260 A CA -0.247 51.840 52.037 0.082 0.000 0.760 260 A CB 0.443 19.468 19.000 0.041 0.000 0.995 260 A HN 0.657 nan 8.150 nan 0.000 0.501 261 V N 3.054 123.043 119.914 0.126 0.000 2.282 261 V HA -0.289 3.831 4.120 0.000 0.000 0.249 261 V C 2.406 178.513 176.094 0.021 0.000 1.057 261 V CA 2.398 64.778 62.300 0.132 0.000 1.032 261 V CB -1.000 30.871 31.823 0.080 0.000 0.645 261 V HN 0.828 nan 8.190 nan 0.000 0.447 262 L N -0.290 120.934 121.223 0.002 0.000 2.131 262 L HA -0.165 4.175 4.340 0.000 0.000 0.210 262 L C 2.296 179.154 176.870 -0.021 0.000 1.092 262 L CA 1.310 56.133 54.840 -0.029 0.000 0.759 262 L CB -0.682 41.379 42.059 0.004 0.000 0.903 262 L HN 0.366 nan 8.230 nan 0.000 0.435 263 D N -0.385 120.014 120.400 -0.002 0.000 2.178 263 D HA -0.182 4.458 4.640 0.000 0.000 0.202 263 D C 2.066 178.342 176.300 -0.041 0.000 0.974 263 D CA 1.082 55.080 54.000 -0.003 0.000 0.841 263 D CB 0.061 40.857 40.800 -0.005 0.000 0.953 263 D HN 0.189 nan 8.370 nan 0.000 0.478 264 M N 0.078 119.630 119.600 -0.080 0.000 2.254 264 M HA -0.063 4.418 4.480 0.000 0.000 0.265 264 M C 1.904 178.116 176.300 -0.146 0.000 1.066 264 M CA 1.033 56.236 55.300 -0.163 0.000 1.123 264 M CB -0.329 32.078 32.600 -0.321 0.000 1.388 264 M HN -0.026 nan 8.290 nan 0.000 0.425 265 C N -0.098 119.089 119.300 -0.189 0.000 2.425 265 C HA -0.007 4.453 4.460 0.000 0.000 0.277 265 C C 2.854 177.825 174.990 -0.033 0.000 1.280 265 C CA 0.910 59.717 59.018 -0.352 0.000 1.744 265 C CB -1.719 25.631 27.740 -0.650 0.000 1.989 265 C HN 0.698 nan 8.230 nan 0.000 0.491 266 A N 0.425 123.260 122.820 0.025 0.000 1.972 266 A HA 0.089 4.409 4.320 0.000 0.000 0.219 266 A C 2.335 179.984 177.584 0.109 0.000 1.169 266 A CA 1.936 54.042 52.037 0.115 0.000 0.635 266 A CB -0.707 18.377 19.000 0.140 0.000 0.810 266 A HN 0.562 nan 8.150 nan 0.000 0.446 267 A N -0.413 122.437 122.820 0.050 0.000 1.898 267 A HA -0.006 4.314 4.320 0.000 0.000 0.216 267 A C 2.181 179.778 177.584 0.021 0.000 1.181 267 A CA 1.362 53.425 52.037 0.044 0.000 0.620 267 A CB -0.560 18.464 19.000 0.040 0.000 0.819 267 A HN 0.494 nan 8.150 nan 0.000 0.442 268 L N -0.518 120.711 121.223 0.010 0.000 2.046 268 L HA -0.201 4.139 4.340 0.000 0.000 0.208 268 L C 2.618 179.495 176.870 0.012 0.000 1.077 268 L CA 2.175 57.022 54.840 0.013 0.000 0.747 268 L CB -0.358 41.762 42.059 0.102 0.000 0.896 268 L HN 0.533 nan 8.230 nan 0.000 0.432 269 K N 0.100 120.569 120.400 0.114 0.000 2.044 269 K HA -0.306 4.015 4.320 0.000 0.000 0.210 269 K C 1.968 178.537 176.600 -0.050 0.000 1.049 269 K CA 2.168 58.472 56.287 0.028 0.000 0.927 269 K CB -0.135 32.441 32.500 0.127 0.000 0.713 269 K HN 0.356 nan 8.250 nan 0.000 0.443 270 E N 0.411 120.621 120.200 0.018 0.000 2.106 270 E HA -0.167 4.183 4.350 0.000 0.000 0.192 270 E C 2.151 178.748 176.600 -0.006 0.000 0.984 270 E CA 0.879 57.299 56.400 0.034 0.000 0.806 270 E CB -0.001 29.766 29.700 0.111 0.000 0.750 270 E HN 0.325 nan 8.360 nan 0.000 0.458 271 L N 0.501 121.705 121.223 -0.032 0.000 2.046 271 L HA -0.214 4.126 4.340 0.000 0.000 0.208 271 L C 2.503 179.297 176.870 -0.128 0.000 1.077 271 L CA 0.900 55.715 54.840 -0.040 0.000 0.747 271 L CB -0.322 41.694 42.059 -0.071 0.000 0.896 271 L HN 0.259 nan 8.230 nan 0.000 0.432 272 L N -0.962 120.086 121.223 -0.293 0.000 2.093 272 L HA -0.217 4.123 4.340 0.000 0.000 0.208 272 L C 2.620 179.151 176.870 -0.565 0.000 1.085 272 L CA 1.266 55.735 54.840 -0.618 0.000 0.755 272 L CB -0.467 40.954 42.059 -1.064 0.000 0.904 272 L HN 0.345 nan 8.230 nan 0.000 0.435 273 Q N -0.383 119.235 119.800 -0.304 0.000 2.187 273 Q HA -0.068 4.272 4.340 0.000 0.000 0.199 273 Q C 1.359 177.364 176.000 0.009 0.000 0.957 273 Q CA 0.984 56.745 55.803 -0.071 0.000 0.857 273 Q CB 0.098 28.828 28.738 -0.014 0.000 0.929 273 Q HN 0.526 nan 8.270 nan 0.000 0.453 274 N N -0.751 117.953 118.700 0.007 0.000 2.227 274 N HA 0.139 4.879 4.740 0.000 0.000 0.196 274 N C 0.487 176.037 175.510 0.065 0.000 1.142 274 N CA 0.922 54.003 53.050 0.052 0.000 0.887 274 N CB 1.527 40.060 38.487 0.077 0.000 1.022 274 N HN 0.207 nan 8.380 nan 0.000 0.500 275 G N 1.424 110.255 108.800 0.051 0.000 2.782 275 G HA2 -0.267 3.693 3.960 0.000 0.000 0.228 275 G HA3 -0.267 3.693 3.960 0.000 0.000 0.228 275 G C 0.313 175.303 174.900 0.151 0.000 1.372 275 G CA -0.123 45.024 45.100 0.080 0.000 0.862 275 G HN 0.138 nan 8.290 nan 0.000 0.547 276 M N 1.175 120.881 119.600 0.177 0.000 2.495 276 M HA 0.120 4.601 4.480 0.000 0.000 0.237 276 M C 1.124 177.494 176.300 0.116 0.000 1.131 276 M CA 0.481 55.952 55.300 0.284 0.000 1.032 276 M CB -0.297 32.493 32.600 0.316 0.000 1.513 276 M HN 0.664 nan 8.290 nan 0.000 0.488 277 N N 1.122 119.863 118.700 0.068 0.000 2.716 277 N HA -0.202 4.538 4.740 0.000 0.000 0.250 277 N C 0.778 176.258 175.510 -0.050 0.000 1.033 277 N CA 0.948 53.999 53.050 0.002 0.000 0.727 277 N CB -2.169 36.309 38.487 -0.015 0.000 0.950 277 N HN 0.730 nan 8.380 nan 0.000 0.541 278 G N -1.315 107.472 108.800 -0.022 0.000 2.162 278 G HA2 -0.384 3.576 3.960 0.000 0.000 0.260 278 G HA3 -0.384 3.576 3.960 0.000 0.000 0.260 278 G C 0.308 175.159 174.900 -0.082 0.000 0.976 278 G CA 0.803 45.879 45.100 -0.040 0.000 0.655 278 G HN 0.638 nan 8.290 nan 0.000 0.533 279 R N -0.021 120.395 120.500 -0.140 0.000 2.606 279 R HA 0.707 5.047 4.340 0.000 0.000 0.249 279 R C 0.484 176.790 176.300 0.009 0.000 1.127 279 R CA 0.248 56.204 56.100 -0.240 0.000 1.133 279 R CB 0.809 30.627 30.300 -0.804 0.000 1.243 279 R HN 0.416 nan 8.270 nan 0.000 0.558 280 T N -2.092 112.509 114.554 0.079 0.000 2.906 280 T HA 0.639 4.989 4.350 0.000 0.000 0.295 280 T C -0.188 174.763 174.700 0.418 0.000 1.075 280 T CA -0.809 61.434 62.100 0.239 0.000 1.005 280 T CB 1.241 70.198 68.868 0.148 0.000 1.136 280 T HN 0.358 nan 8.240 nan 0.000 0.498 281 I N 2.349 123.121 120.570 0.337 0.000 2.447 281 I HA 0.336 4.507 4.170 0.000 0.000 0.287 281 I C 0.116 176.248 176.117 0.024 0.000 1.023 281 I CA -1.128 60.242 61.300 0.116 0.000 1.083 281 I CB 1.617 39.457 38.000 -0.266 0.000 1.245 281 I HN 0.773 nan 8.210 nan 0.000 0.434 282 L N 6.843 128.028 121.223 -0.063 0.000 3.742 282 L HA -0.309 4.031 4.340 0.000 0.000 0.431 282 L C 1.275 178.237 176.870 0.154 0.000 1.220 282 L CA 0.829 55.654 54.840 -0.025 0.000 0.863 282 L CB -1.581 40.355 42.059 -0.205 0.000 1.751 282 L HN 1.168 nan 8.230 nan 0.000 0.922 283 G N -1.205 107.683 108.800 0.146 0.000 2.212 283 G HA2 -0.362 3.599 3.960 0.000 0.000 0.266 283 G HA3 -0.362 3.599 3.960 0.000 0.000 0.266 283 G C 0.317 175.328 174.900 0.184 0.000 0.978 283 G CA 0.646 45.836 45.100 0.150 0.000 0.632 283 G HN 0.678 nan 8.290 nan 0.000 0.537 284 S N -0.224 115.640 115.700 0.274 0.000 2.541 284 S HA 0.614 5.084 4.470 0.000 0.000 0.283 284 S C 1.545 176.294 174.600 0.249 0.000 1.196 284 S CA 0.857 59.220 58.200 0.272 0.000 1.062 284 S CB 1.348 64.772 63.200 0.374 0.000 1.009 284 S HN 1.009 nan 8.310 nan 0.000 0.502 285 T N 1.825 116.476 114.554 0.163 0.000 3.086 285 T HA 0.283 4.633 4.350 0.000 0.000 0.250 285 T C 0.674 175.453 174.700 0.132 0.000 1.074 285 T CA -0.044 62.142 62.100 0.144 0.000 0.988 285 T CB -0.773 68.148 68.868 0.089 0.000 0.988 285 T HN 0.657 nan 8.240 nan 0.000 0.530 286 I N -1.819 118.812 120.570 0.102 0.000 3.002 286 I HA 0.609 4.779 4.170 0.000 0.000 0.310 286 I C -0.897 175.184 176.117 -0.061 0.000 1.087 286 I CA -2.076 59.245 61.300 0.035 0.000 1.017 286 I CB 1.885 39.873 38.000 -0.020 0.000 1.226 286 I HN -0.191 nan 8.210 nan 0.000 0.443 287 L N 2.660 123.826 121.223 -0.095 0.000 2.407 287 L HA 0.295 4.635 4.340 0.000 0.000 0.282 287 L C 0.118 176.646 176.870 -0.569 0.000 1.110 287 L CA -0.025 54.653 54.840 -0.271 0.000 0.863 287 L CB 0.070 42.151 42.059 0.036 0.000 1.207 287 L HN 0.610 nan 8.230 nan 0.000 0.454 288 E N 3.219 122.629 120.200 -1.317 0.000 2.316 288 E HA 0.004 4.355 4.350 0.000 0.000 0.275 288 E C 0.023 176.259 176.600 -0.606 0.000 1.029 288 E CA -0.167 55.636 56.400 -0.995 0.000 0.871 288 E CB 0.783 29.670 29.700 -1.354 0.000 1.022 288 E HN 0.542 nan 8.360 nan 0.000 0.418 289 D N 3.043 123.249 120.400 -0.323 0.000 2.571 289 D HA 0.018 4.659 4.640 0.000 0.000 0.239 289 D C -0.249 175.963 176.300 -0.148 0.000 1.267 289 D CA -0.071 53.817 54.000 -0.187 0.000 0.823 289 D CB 0.058 40.731 40.800 -0.211 0.000 1.056 289 D HN 0.517 nan 8.370 nan 0.000 0.494 290 E N 0.069 120.147 120.200 -0.204 0.000 2.423 290 E HA 0.183 4.533 4.350 0.000 0.000 0.198 290 E C -0.769 175.532 176.600 -0.498 0.000 1.038 290 E CA -0.232 55.957 56.400 -0.352 0.000 1.011 290 E CB 0.262 29.678 29.700 -0.474 0.000 1.118 290 E HN 0.210 nan 8.360 nan 0.000 0.451 291 F N 0.699 120.652 119.950 0.005 0.000 2.507 291 F HA 0.163 4.690 4.527 0.000 0.000 0.328 291 F C 0.810 176.675 175.800 0.108 0.000 1.136 291 F CA -1.049 57.011 58.000 0.099 0.000 0.930 291 F CB 1.609 40.780 39.000 0.285 0.000 1.166 291 F HN -0.208 nan 8.300 nan 0.000 0.436 292 T N 0.055 114.763 114.554 0.256 0.000 2.847 292 T HA 0.316 4.667 4.350 0.000 0.000 0.279 292 T C -2.097 172.748 174.700 0.242 0.000 0.984 292 T CA -1.921 60.306 62.100 0.213 0.000 0.988 292 T CB 1.637 70.627 68.868 0.203 0.000 1.040 292 T HN 0.227 nan 8.240 nan 0.000 0.528 293 P HA -0.050 nan 4.420 nan 0.000 0.216 293 P C 1.178 178.607 177.300 0.215 0.000 1.150 293 P CA 0.640 63.847 63.100 0.178 0.000 0.837 293 P CB -0.122 31.660 31.700 0.137 0.000 0.786 294 F N 1.092 121.099 119.950 0.094 0.000 2.134 294 F HA -0.177 4.351 4.527 0.001 0.000 0.299 294 F C 1.617 177.481 175.800 0.107 0.000 1.097 294 F CA 1.600 59.652 58.000 0.087 0.000 1.264 294 F CB -0.882 38.169 39.000 0.085 0.000 1.001 294 F HN -0.145 nan 8.300 nan 0.000 0.479 295 D N 0.039 120.457 120.400 0.030 0.000 2.123 295 D HA -0.164 4.477 4.640 0.000 0.000 0.196 295 D C 2.573 178.881 176.300 0.013 0.000 0.992 295 D CA 1.635 55.608 54.000 -0.046 0.000 0.833 295 D CB -0.679 40.222 40.800 0.167 0.000 0.954 295 D HN 0.257 nan 8.370 nan 0.000 0.455 296 V N 1.383 121.385 119.914 0.148 0.000 2.307 296 V HA -0.214 3.906 4.120 0.000 0.000 0.245 296 V C 2.813 178.944 176.094 0.062 0.000 1.045 296 V CA 1.730 64.141 62.300 0.185 0.000 1.024 296 V CB -0.694 31.223 31.823 0.156 0.000 0.651 296 V HN 0.174 nan 8.190 nan 0.000 0.449 297 V N 0.797 120.712 119.914 0.002 0.000 2.490 297 V HA -0.254 3.866 4.120 0.000 0.000 0.250 297 V C 2.468 178.507 176.094 -0.091 0.000 1.061 297 V CA 2.358 64.644 62.300 -0.023 0.000 1.064 297 V CB -1.133 30.704 31.823 0.024 0.000 0.670 297 V HN 0.663 nan 8.190 nan 0.000 0.461 298 R N 0.332 120.690 120.500 -0.236 0.000 2.119 298 R HA -0.084 4.257 4.340 0.000 0.000 0.222 298 R C 2.338 178.542 176.300 -0.160 0.000 1.088 298 R CA 1.686 57.621 56.100 -0.274 0.000 0.984 298 R CB -0.475 29.496 30.300 -0.548 0.000 0.884 298 R HN 0.629 nan 8.270 nan 0.000 0.447 299 Q N -0.065 119.663 119.800 -0.120 0.000 2.212 299 Q HA -0.013 4.327 4.340 0.000 0.000 0.199 299 Q C 1.321 177.316 176.000 -0.008 0.000 0.950 299 Q CA 1.292 57.041 55.803 -0.091 0.000 0.863 299 Q CB 0.305 28.947 28.738 -0.159 0.000 0.944 299 Q HN 0.494 nan 8.270 nan 0.000 0.465 300 C N -0.234 119.094 119.300 0.046 0.000 2.673 300 C HA 0.281 4.741 4.460 0.000 0.000 0.264 300 C C 0.947 175.945 174.990 0.014 0.000 1.304 300 C CA -0.184 58.866 59.018 0.053 0.000 1.727 300 C CB 0.245 28.026 27.740 0.070 0.000 1.932 300 C HN 0.229 nan 8.230 nan 0.000 0.563 301 S N -0.079 115.619 115.700 -0.003 0.000 2.686 301 S HA 0.479 4.949 4.470 0.000 0.000 0.223 301 S C 0.398 174.993 174.600 -0.009 0.000 0.885 301 S CA 0.365 58.563 58.200 -0.004 0.000 1.115 301 S CB 0.289 63.489 63.200 0.001 0.000 1.459 301 S HN 0.848 nan 8.310 nan 0.000 0.444 302 G N 0.000 108.787 108.800 -0.021 0.000 5.446 302 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 302 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 302 G CA 0.000 45.088 45.100 -0.020 0.000 0.502 302 G HN 0.000 nan 8.290 nan 0.000 0.925