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 1h1i_1_D DATA FIRST_RESID 4 DATA SEQUENCE SLIVEDAPDH VRPYVIRHYS HARAVTVDTQ LYRFYVTGPS SGYAFTLMGT DATA SEQUENCE NAPHSDALGV LPHIHQKHYE NFYCNKGSFQ LWAQSGNETQ QTRVLSSGDY DATA SEQUENCE GSVPRNVTHT FQIQDPDTEM TGVIVPGGFE DLFYYLGTNA TDTTHTPYIP DATA SEQUENCE SXXXXSSTTG PDSSTISTLQ SFDVYAELSF TPRTDTVNGT APANTVWHTG DATA SEQUENCE ANALASTAGD PYFIANGWGP KYLNSQYGYQ IVAPFVTATQ AQDTNYTLST DATA SEQUENCE ISMSTTPSTV TVPTWSFPGA CAFQVQEGRV VVQIGDYAAT ELGSGDVAFI DATA SEQUENCE PGGVEFKYYS EAYFSKVLFV SSGSDGLDQN LVNGGEEWSS VSFPADW 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.771 174.600 0.285 0.000 1.055 4 S CA 0.000 58.350 58.200 0.250 0.000 1.107 4 S CB 0.000 63.310 63.200 0.184 0.000 0.593 5 L N 2.045 123.413 121.223 0.243 0.000 2.083 5 L HA 0.267 4.606 4.340 -0.001 0.000 0.209 5 L C 0.630 177.511 176.870 0.018 0.000 1.083 5 L CA 1.759 56.583 54.840 -0.027 0.000 0.752 5 L CB -0.138 41.899 42.059 -0.037 0.000 0.899 5 L HN 0.603 nan 8.230 nan 0.000 0.433 6 I N 0.812 121.420 120.570 0.064 0.000 2.496 6 I HA 0.184 4.353 4.170 -0.001 0.000 0.285 6 I C 0.010 176.170 176.117 0.072 0.000 1.080 6 I CA -0.058 61.282 61.300 0.068 0.000 1.404 6 I CB 0.634 38.669 38.000 0.058 0.000 1.403 6 I HN -0.103 nan 8.210 nan 0.000 0.539 7 V N 3.715 123.676 119.914 0.078 0.000 3.040 7 V HA 0.557 4.676 4.120 -0.001 0.000 0.312 7 V C 0.275 176.411 176.094 0.070 0.000 1.115 7 V CA -0.654 61.669 62.300 0.038 0.000 0.998 7 V CB 2.659 34.440 31.823 -0.071 0.000 1.042 7 V HN 0.629 nan 8.190 nan 0.000 0.433 8 E N 0.542 120.785 120.200 0.071 0.000 2.307 8 E HA 0.266 4.615 4.350 -0.001 0.000 0.195 8 E C -0.176 176.510 176.600 0.143 0.000 0.975 8 E CA 0.605 57.083 56.400 0.130 0.000 0.878 8 E CB 0.396 30.177 29.700 0.135 0.000 0.845 8 E HN 0.888 nan 8.360 nan 0.000 0.488 9 D N -0.157 120.284 120.400 0.068 0.000 2.601 9 D HA 0.437 5.076 4.640 -0.001 0.000 0.230 9 D C -0.594 175.647 176.300 -0.099 0.000 1.106 9 D CA -0.568 53.461 54.000 0.047 0.000 0.873 9 D CB 2.324 43.169 40.800 0.074 0.000 1.515 9 D HN -0.085 nan 8.370 nan 0.000 0.468 10 A N 2.049 124.793 122.820 -0.127 0.000 2.498 10 A HA 0.380 4.699 4.320 -0.001 0.000 0.239 10 A C -2.189 175.147 177.584 -0.413 0.000 1.068 10 A CA -0.521 51.279 52.037 -0.395 0.000 0.766 10 A CB -0.332 18.549 19.000 -0.199 0.000 1.003 10 A HN 0.260 nan 8.150 nan 0.000 0.497 11 P HA 0.110 nan 4.420 nan 0.000 0.271 11 P C -0.138 176.983 177.300 -0.298 0.000 1.244 11 P CA 0.043 62.883 63.100 -0.433 0.000 0.793 11 P CB 0.465 31.795 31.700 -0.616 0.000 0.984 12 D N -1.294 119.029 120.400 -0.128 0.000 2.328 12 D HA -0.014 4.626 4.640 -0.001 0.000 0.221 12 D C 0.364 176.698 176.300 0.056 0.000 1.072 12 D CA 0.445 54.433 54.000 -0.019 0.000 0.850 12 D CB -0.437 40.393 40.800 0.050 0.000 0.922 12 D HN 0.501 nan 8.370 nan 0.000 0.516 13 H N -2.623 116.393 119.070 -0.089 0.000 2.990 13 H HA 0.449 5.004 4.556 -0.001 0.000 0.336 13 H C -1.271 174.030 175.328 -0.045 0.000 1.306 13 H CA -1.119 54.900 56.048 -0.048 0.000 1.118 13 H CB 0.566 30.327 29.762 -0.002 0.000 1.856 13 H HN -0.229 nan 8.280 nan 0.000 0.538 14 V N 2.531 122.460 119.914 0.023 0.000 2.470 14 V HA 0.314 4.433 4.120 -0.001 0.000 0.276 14 V C 0.387 176.554 176.094 0.122 0.000 1.040 14 V CA 0.199 62.529 62.300 0.050 0.000 1.008 14 V CB -0.112 31.794 31.823 0.138 0.000 0.990 14 V HN 0.853 nan 8.190 nan 0.000 0.477 15 R N 4.273 124.863 120.500 0.150 0.000 2.712 15 R HA 0.575 4.915 4.340 -0.001 0.000 0.272 15 R C -3.354 173.118 176.300 0.287 0.000 1.032 15 R CA -2.022 54.201 56.100 0.205 0.000 0.874 15 R CB 1.089 31.457 30.300 0.113 0.000 1.256 15 R HN 0.281 nan 8.270 nan 0.000 0.468 16 P HA 0.088 nan 4.420 nan 0.000 0.268 16 P C -1.566 175.675 177.300 -0.099 0.000 1.204 16 P CA 0.158 63.221 63.100 -0.062 0.000 0.768 16 P CB 0.101 31.663 31.700 -0.230 0.000 0.842 17 Y N -0.004 120.204 120.300 -0.154 0.000 2.656 17 Y HA 0.730 5.279 4.550 -0.001 0.000 0.334 17 Y C -1.906 173.908 175.900 -0.143 0.000 1.179 17 Y CA -1.418 56.569 58.100 -0.189 0.000 1.050 17 Y CB 0.589 38.974 38.460 -0.124 0.000 1.308 17 Y HN 0.083 nan 8.280 nan 0.000 0.456 18 V N 3.271 123.207 119.914 0.036 0.000 2.735 18 V HA 0.575 4.694 4.120 -0.001 0.000 0.310 18 V C -0.982 175.197 176.094 0.142 0.000 1.061 18 V CA -0.840 61.433 62.300 -0.045 0.000 0.913 18 V CB 2.017 33.784 31.823 -0.093 0.000 1.005 18 V HN 0.823 nan 8.190 nan 0.000 0.428 19 I N 4.154 124.783 120.570 0.098 0.000 2.478 19 I HA 0.554 4.723 4.170 -0.001 0.000 0.287 19 I C -0.122 176.015 176.117 0.033 0.000 1.042 19 I CA -0.626 60.768 61.300 0.157 0.000 1.067 19 I CB 1.199 39.396 38.000 0.329 0.000 1.233 19 I HN 0.536 nan 8.210 nan 0.000 0.431 20 R N 5.260 125.796 120.500 0.061 0.000 2.641 20 R HA 0.156 4.496 4.340 -0.001 0.000 0.269 20 R C -0.038 176.297 176.300 0.058 0.000 1.074 20 R CA -0.270 55.847 56.100 0.028 0.000 1.133 20 R CB 0.239 30.572 30.300 0.055 0.000 1.029 20 R HN 0.697 nan 8.270 nan 0.000 0.488 21 H N 1.848 120.814 119.070 -0.173 0.000 3.064 21 H HA -0.161 4.394 4.556 -0.001 0.000 0.329 21 H C 0.043 175.348 175.328 -0.037 0.000 1.020 21 H CA 0.545 56.416 56.048 -0.295 0.000 1.402 21 H CB 0.228 29.749 29.762 -0.402 0.000 1.379 21 H HN 0.505 nan 8.280 nan 0.000 0.594 22 Y N 0.277 120.682 120.300 0.174 0.000 4.604 22 Y HA -0.319 4.230 4.550 -0.001 0.000 0.230 22 Y C 0.989 177.043 175.900 0.257 0.000 1.066 22 Y CA 0.584 58.747 58.100 0.106 0.000 1.990 22 Y CB -2.351 36.074 38.460 -0.058 0.000 1.619 22 Y HN 0.395 nan 8.280 nan 0.000 0.649 23 S N -0.041 115.909 115.700 0.416 0.000 2.580 23 S HA -0.052 4.418 4.470 -0.001 0.000 0.266 23 S C 1.587 176.391 174.600 0.340 0.000 1.354 23 S CA 0.042 58.486 58.200 0.406 0.000 1.008 23 S CB 0.468 63.857 63.200 0.316 0.000 0.898 23 S HN 0.627 nan 8.310 nan 0.000 0.555 24 H N 1.731 120.936 119.070 0.226 0.000 2.319 24 H HA -0.152 4.403 4.556 -0.001 0.000 0.299 24 H C 1.306 176.658 175.328 0.040 0.000 1.092 24 H CA 1.542 57.631 56.048 0.068 0.000 1.302 24 H CB -0.496 29.283 29.762 0.030 0.000 1.373 24 H HN 0.868 nan 8.280 nan 0.000 0.497 25 A N 0.821 123.646 122.820 0.007 0.000 2.640 25 A HA -0.266 4.054 4.320 -0.001 0.000 0.300 25 A C 0.792 178.342 177.584 -0.058 0.000 1.499 25 A CA 1.354 53.360 52.037 -0.051 0.000 0.759 25 A CB -2.222 16.634 19.000 -0.240 0.000 1.048 25 A HN 0.819 nan 8.150 nan 0.000 0.450 26 R N -3.759 116.704 120.500 -0.061 0.000 3.416 26 R HA -0.213 4.126 4.340 -0.001 0.000 0.263 26 R C 0.575 176.897 176.300 0.037 0.000 1.053 26 R CA 0.739 56.871 56.100 0.054 0.000 0.705 26 R CB -2.377 28.070 30.300 0.245 0.000 1.124 26 R HN 2.136 nan 8.270 nan 0.000 0.444 27 A N 0.627 123.149 122.820 -0.497 0.000 2.540 27 A HA 0.352 4.671 4.320 -0.001 0.000 0.239 27 A C 0.832 178.444 177.584 0.046 0.000 1.061 27 A CA 0.390 52.282 52.037 -0.241 0.000 0.758 27 A CB 0.372 19.152 19.000 -0.367 0.000 0.991 27 A HN 0.445 nan 8.150 nan 0.000 0.502 28 V N 0.078 120.091 119.914 0.166 0.000 3.040 28 V HA 0.922 5.041 4.120 -0.001 0.000 0.312 28 V C -0.048 176.152 176.094 0.177 0.000 1.115 28 V CA -0.165 62.254 62.300 0.197 0.000 0.998 28 V CB 1.602 33.596 31.823 0.285 0.000 1.042 28 V HN 1.235 nan 8.190 nan 0.000 0.433 29 T N -0.432 114.211 114.554 0.148 0.000 2.895 29 T HA 0.793 5.143 4.350 -0.001 0.000 0.283 29 T C -0.605 174.191 174.700 0.161 0.000 1.014 29 T CA -0.723 61.473 62.100 0.159 0.000 1.037 29 T CB 1.588 70.519 68.868 0.105 0.000 1.006 29 T HN 0.984 nan 8.240 nan 0.000 0.468 30 V N 3.691 123.732 119.914 0.213 0.000 2.325 30 V HA 0.338 4.457 4.120 -0.001 0.000 0.280 30 V C 0.133 176.305 176.094 0.131 0.000 1.016 30 V CA -0.446 61.953 62.300 0.165 0.000 0.818 30 V CB 0.114 32.068 31.823 0.218 0.000 1.019 30 V HN 1.127 nan 8.190 nan 0.000 0.434 31 D N 3.184 123.629 120.400 0.074 0.000 3.771 31 D HA -0.286 4.353 4.640 -0.001 0.000 0.145 31 D C 1.698 178.028 176.300 0.049 0.000 0.892 31 D CA 2.445 56.475 54.000 0.049 0.000 1.080 31 D CB -0.736 40.086 40.800 0.038 0.000 0.498 31 D HN 0.763 nan 8.370 nan 0.000 0.499 32 T N -1.417 113.153 114.554 0.026 0.000 3.100 32 T HA 0.085 4.434 4.350 -0.001 0.000 0.253 32 T C 0.916 175.586 174.700 -0.051 0.000 1.118 32 T CA 0.520 62.611 62.100 -0.014 0.000 1.058 32 T CB 0.057 68.886 68.868 -0.066 0.000 0.953 32 T HN 0.300 nan 8.240 nan 0.000 0.515 33 Q N 0.903 120.711 119.800 0.013 0.000 2.261 33 Q HA 0.603 4.942 4.340 -0.001 0.000 0.252 33 Q C -1.039 174.978 176.000 0.028 0.000 0.915 33 Q CA -0.420 55.369 55.803 -0.023 0.000 0.915 33 Q CB 1.847 30.631 28.738 0.077 0.000 1.204 33 Q HN 0.371 nan 8.270 nan 0.000 0.421 34 L N 3.265 124.443 121.223 -0.075 0.000 2.325 34 L HA 0.442 4.782 4.340 -0.001 0.000 0.281 34 L C -1.609 175.131 176.870 -0.217 0.000 1.004 34 L CA -0.745 54.083 54.840 -0.021 0.000 0.823 34 L CB 0.650 42.728 42.059 0.033 0.000 1.236 34 L HN 0.613 nan 8.230 nan 0.000 0.415 35 Y N 4.227 124.371 120.300 -0.260 0.000 2.342 35 Y HA 0.567 5.116 4.550 -0.001 0.000 0.334 35 Y C -0.039 175.362 175.900 -0.832 0.000 1.067 35 Y CA -0.548 57.210 58.100 -0.571 0.000 1.128 35 Y CB 1.537 39.605 38.460 -0.653 0.000 1.200 35 Y HN 0.436 nan 8.280 nan 0.000 0.464 36 R N 2.744 122.696 120.500 -0.914 0.000 2.621 36 R HA 0.482 4.821 4.340 -0.001 0.000 0.292 36 R C -1.837 173.700 176.300 -1.272 0.000 0.969 36 R CA -0.858 54.627 56.100 -1.026 0.000 0.887 36 R CB 1.474 31.269 30.300 -0.841 0.000 1.180 36 R HN 0.470 nan 8.270 nan 0.000 0.450 37 F N 3.114 122.860 119.950 -0.340 0.000 2.300 37 F HA 0.289 4.815 4.527 -0.001 0.000 0.364 37 F C 0.440 176.150 175.800 -0.150 0.000 1.090 37 F CA -0.708 57.181 58.000 -0.185 0.000 1.200 37 F CB 0.233 39.217 39.000 -0.026 0.000 1.493 37 F HN 0.565 nan 8.300 nan 0.000 0.518 38 Y N 0.593 120.963 120.300 0.118 0.000 2.242 38 Y HA 0.033 4.583 4.550 -0.001 0.000 0.291 38 Y C 1.000 177.003 175.900 0.172 0.000 1.137 38 Y CA 0.421 58.594 58.100 0.121 0.000 1.181 38 Y CB -0.150 38.350 38.460 0.066 0.000 0.989 38 Y HN 0.081 nan 8.280 nan 0.000 0.527 39 V N 0.900 120.986 119.914 0.287 0.000 2.531 39 V HA 0.415 4.534 4.120 -0.001 0.000 0.301 39 V C -0.042 176.096 176.094 0.074 0.000 1.034 39 V CA -0.739 61.653 62.300 0.155 0.000 0.865 39 V CB 1.566 33.512 31.823 0.205 0.000 0.995 39 V HN 0.232 nan 8.190 nan 0.000 0.424 40 T N 1.088 115.596 114.554 -0.076 0.000 2.905 40 T HA 0.594 4.943 4.350 -0.001 0.000 0.283 40 T C 1.335 175.868 174.700 -0.279 0.000 1.031 40 T CA 0.081 62.124 62.100 -0.095 0.000 1.002 40 T CB 1.724 70.549 68.868 -0.072 0.000 1.200 40 T HN 0.681 nan 8.240 nan 0.000 0.560 41 G N 0.795 109.424 108.800 -0.285 0.000 2.480 41 G HA2 -0.067 3.893 3.960 -0.001 0.000 0.216 41 G HA3 -0.067 3.893 3.960 -0.001 0.000 0.216 41 G C -0.927 173.274 174.900 -1.165 0.000 1.200 41 G CA 0.840 45.530 45.100 -0.683 0.000 0.782 41 G HN 0.633 nan 8.290 nan 0.000 0.554 42 P HA -0.054 nan 4.420 nan 0.000 0.216 42 P C 2.239 179.294 177.300 -0.408 0.000 1.150 42 P CA 1.629 64.462 63.100 -0.446 0.000 0.843 42 P CB -0.077 31.533 31.700 -0.151 0.000 0.787 43 S N -0.904 114.537 115.700 -0.433 0.000 2.402 43 S HA -0.086 4.383 4.470 -0.001 0.000 0.229 43 S C 1.758 175.926 174.600 -0.721 0.000 1.021 43 S CA 1.621 59.513 58.200 -0.512 0.000 0.974 43 S CB -0.638 62.284 63.200 -0.464 0.000 0.800 43 S HN 0.289 nan 8.310 nan 0.000 0.484 44 S N -0.475 114.807 115.700 -0.696 0.000 2.578 44 S HA 0.429 4.898 4.470 -0.001 0.000 0.231 44 S C 1.115 175.521 174.600 -0.323 0.000 0.994 44 S CA 0.506 58.330 58.200 -0.627 0.000 0.956 44 S CB 0.426 63.109 63.200 -0.863 0.000 0.870 44 S HN 0.639 nan 8.310 nan 0.000 0.494 45 G N 1.046 109.645 108.800 -0.335 0.000 2.249 45 G HA2 -0.329 3.630 3.960 -0.001 0.000 0.273 45 G HA3 -0.329 3.630 3.960 -0.001 0.000 0.273 45 G C 0.263 175.140 174.900 -0.039 0.000 1.036 45 G CA 0.124 45.150 45.100 -0.123 0.000 0.824 45 G HN 0.865 nan 8.290 nan 0.000 0.504 46 Y N -4.431 115.809 120.300 -0.099 0.000 4.729 46 Y HA -0.292 4.257 4.550 -0.001 0.000 0.239 46 Y C 2.248 178.102 175.900 -0.077 0.000 1.043 46 Y CA 1.321 59.381 58.100 -0.067 0.000 2.045 46 Y CB -1.871 36.578 38.460 -0.018 0.000 1.599 46 Y HN 1.076 nan 8.280 nan 0.000 0.655 47 A N 0.053 122.781 122.820 -0.154 0.000 1.873 47 A HA 0.302 4.621 4.320 -0.001 0.000 0.215 47 A C 0.515 178.079 177.584 -0.035 0.000 1.186 47 A CA 2.103 54.066 52.037 -0.122 0.000 0.616 47 A CB -0.205 18.639 19.000 -0.261 0.000 0.823 47 A HN 0.790 nan 8.150 nan 0.000 0.442 48 F N -5.008 114.933 119.950 -0.014 0.000 2.770 48 F HA 0.599 5.125 4.527 -0.001 0.000 0.313 48 F C -0.928 174.855 175.800 -0.029 0.000 1.154 48 F CA -1.045 56.926 58.000 -0.049 0.000 0.923 48 F CB 0.589 39.519 39.000 -0.116 0.000 1.301 48 F HN -0.257 nan 8.300 nan 0.000 0.449 49 T N 2.607 117.330 114.554 0.281 0.000 2.855 49 T HA 0.686 5.035 4.350 -0.001 0.000 0.281 49 T C -1.405 173.447 174.700 0.254 0.000 1.007 49 T CA -0.520 61.717 62.100 0.227 0.000 1.009 49 T CB 1.612 70.600 68.868 0.200 0.000 0.983 49 T HN 0.827 nan 8.240 nan 0.000 0.455 50 L N 5.370 126.743 121.223 0.250 0.000 2.372 50 L HA 0.716 5.056 4.340 -0.001 0.000 0.274 50 L C -0.812 176.184 176.870 0.210 0.000 0.988 50 L CA -0.718 54.235 54.840 0.189 0.000 0.833 50 L CB 0.879 43.043 42.059 0.174 0.000 1.236 50 L HN 0.760 nan 8.230 nan 0.000 0.410 51 M N 3.315 122.995 119.600 0.132 0.000 2.619 51 M HA 0.874 5.353 4.480 -0.001 0.000 0.297 51 M C -0.669 175.611 176.300 -0.033 0.000 1.229 51 M CA -0.638 54.660 55.300 -0.004 0.000 0.860 51 M CB 2.130 34.718 32.600 -0.019 0.000 1.741 51 M HN 0.484 nan 8.290 nan 0.000 0.462 52 G N 0.538 109.229 108.800 -0.181 0.000 2.495 52 G HA2 0.686 4.645 3.960 -0.001 0.000 0.318 52 G HA3 0.686 4.645 3.960 -0.001 0.000 0.318 52 G C -1.456 173.248 174.900 -0.327 0.000 1.257 52 G CA -0.547 44.503 45.100 -0.083 0.000 0.962 52 G HN 0.718 nan 8.290 nan 0.000 0.483 53 T N 1.730 116.073 114.554 -0.352 0.000 2.809 53 T HA 0.415 4.764 4.350 -0.001 0.000 0.284 53 T C -0.398 174.130 174.700 -0.287 0.000 0.992 53 T CA -0.518 61.229 62.100 -0.589 0.000 0.957 53 T CB 1.100 69.440 68.868 -0.881 0.000 0.942 53 T HN 0.477 nan 8.240 nan 0.000 0.439 54 N N 1.524 120.118 118.700 -0.176 0.000 2.362 54 N HA 0.795 5.534 4.740 -0.001 0.000 0.298 54 N C -0.935 174.519 175.510 -0.093 0.000 1.048 54 N CA -0.521 52.548 53.050 0.032 0.000 0.858 54 N CB 1.740 40.372 38.487 0.241 0.000 1.218 54 N HN 0.846 nan 8.380 nan 0.000 0.488 55 A N 1.907 124.600 122.820 -0.212 0.000 2.605 55 A HA 0.675 4.994 4.320 -0.001 0.000 0.294 55 A C -2.965 174.244 177.584 -0.626 0.000 1.062 55 A CA -1.100 50.609 52.037 -0.547 0.000 0.682 55 A CB 1.459 20.311 19.000 -0.245 0.000 1.278 55 A HN 0.444 nan 8.150 nan 0.000 0.410 56 P HA 0.292 nan 4.420 nan 0.000 0.279 56 P C -0.471 176.799 177.300 -0.050 0.000 1.276 56 P CA -0.216 62.711 63.100 -0.289 0.000 0.801 56 P CB 0.383 31.956 31.700 -0.211 0.000 1.127 57 H N -0.168 118.904 119.070 0.004 0.000 3.064 57 H HA 0.229 4.784 4.556 -0.001 0.000 0.329 57 H C -0.387 174.960 175.328 0.031 0.000 1.020 57 H CA 1.004 57.076 56.048 0.041 0.000 1.402 57 H CB 0.084 29.879 29.762 0.055 0.000 1.379 57 H HN 0.256 nan 8.280 nan 0.000 0.594 58 S N 2.713 117.990 115.700 -0.704 0.000 2.541 58 S HA 0.183 4.652 4.470 -0.001 0.000 0.280 58 S C 0.107 174.352 174.600 -0.592 0.000 1.112 58 S CA -0.869 57.051 58.200 -0.467 0.000 0.925 58 S CB 1.194 64.286 63.200 -0.179 0.000 1.067 58 S HN 0.798 nan 8.310 nan 0.000 0.479 59 D N 2.225 122.474 120.400 -0.253 0.000 2.317 59 D HA 0.219 4.859 4.640 -0.001 0.000 0.211 59 D C 0.776 177.053 176.300 -0.039 0.000 0.966 59 D CA 0.688 54.653 54.000 -0.059 0.000 0.876 59 D CB 0.180 41.011 40.800 0.052 0.000 0.927 59 D HN 0.578 nan 8.370 nan 0.000 0.519 60 A N 0.030 122.811 122.820 -0.064 0.000 2.299 60 A HA 0.567 4.886 4.320 -0.001 0.000 0.332 60 A C 0.022 177.565 177.584 -0.069 0.000 1.131 60 A CA -0.625 51.378 52.037 -0.058 0.000 0.844 60 A CB 0.840 19.806 19.000 -0.057 0.000 1.251 60 A HN 0.058 nan 8.150 nan 0.000 0.486 61 L N 0.516 121.675 121.223 -0.107 0.000 2.499 61 L HA 0.135 4.474 4.340 -0.001 0.000 0.281 61 L C 1.691 178.445 176.870 -0.193 0.000 1.234 61 L CA 0.467 55.211 54.840 -0.160 0.000 0.839 61 L CB 0.402 42.322 42.059 -0.232 0.000 1.104 61 L HN 0.950 nan 8.230 nan 0.000 0.500 62 G N 1.645 110.230 108.800 -0.359 0.000 2.880 62 G HA2 0.235 4.195 3.960 -0.001 0.000 0.209 62 G HA3 0.235 4.195 3.960 -0.001 0.000 0.209 62 G C -0.007 174.602 174.900 -0.486 0.000 1.157 62 G CA 0.332 45.174 45.100 -0.430 0.000 0.779 62 G HN 0.366 nan 8.290 nan 0.000 0.539 63 V N -0.243 119.381 119.914 -0.483 0.000 3.108 63 V HA 0.393 4.512 4.120 -0.001 0.000 0.287 63 V C -1.036 174.964 176.094 -0.157 0.000 1.436 63 V CA -1.129 61.033 62.300 -0.231 0.000 1.001 63 V CB 1.843 33.598 31.823 -0.113 0.000 1.141 63 V HN 0.073 nan 8.190 nan 0.000 0.443 64 L N 5.595 126.767 121.223 -0.085 0.000 2.467 64 L HA 0.344 4.683 4.340 -0.001 0.000 0.270 64 L C -2.091 174.777 176.870 -0.002 0.000 1.205 64 L CA -1.330 53.473 54.840 -0.061 0.000 0.828 64 L CB 0.783 42.812 42.059 -0.049 0.000 1.101 64 L HN 0.510 nan 8.230 nan 0.000 0.479 65 P HA 0.027 nan 4.420 nan 0.000 0.265 65 P C -1.104 176.126 177.300 -0.115 0.000 1.193 65 P CA 0.503 63.500 63.100 -0.171 0.000 0.765 65 P CB 0.398 32.029 31.700 -0.115 0.000 0.823 66 H N 1.419 120.247 119.070 -0.402 0.000 2.918 66 H HA 0.605 5.160 4.556 -0.001 0.000 0.303 66 H C -1.522 173.571 175.328 -0.392 0.000 1.380 66 H CA -0.880 54.981 56.048 -0.313 0.000 1.134 66 H CB 0.738 30.354 29.762 -0.243 0.000 1.842 66 H HN 0.216 nan 8.280 nan 0.000 0.533 67 I N 0.868 121.354 120.570 -0.140 0.000 2.828 67 I HA 0.261 4.430 4.170 -0.001 0.000 0.302 67 I C -0.807 175.316 176.117 0.010 0.000 1.101 67 I CA -0.835 60.398 61.300 -0.111 0.000 1.031 67 I CB 2.301 40.293 38.000 -0.014 0.000 1.231 67 I HN 0.521 nan 8.210 nan 0.000 0.427 68 H N 4.968 124.233 119.070 0.325 0.000 2.469 68 H HA 0.331 4.886 4.556 -0.001 0.000 0.342 68 H C -0.507 174.954 175.328 0.222 0.000 1.115 68 H CA -0.501 55.757 56.048 0.351 0.000 1.204 68 H CB 2.081 32.003 29.762 0.267 0.000 1.492 68 H HN 0.559 nan 8.280 nan 0.000 0.499 69 Q N 1.012 121.027 119.800 0.358 0.000 2.376 69 Q HA 0.066 4.405 4.340 -0.001 0.000 0.206 69 Q C 0.556 176.644 176.000 0.146 0.000 0.921 69 Q CA 0.726 56.613 55.803 0.140 0.000 0.911 69 Q CB 0.638 29.371 28.738 -0.008 0.000 1.032 69 Q HN 0.458 nan 8.270 nan 0.000 0.510 70 K N -0.788 119.740 120.400 0.215 0.000 2.438 70 K HA 0.173 4.492 4.320 -0.001 0.000 0.206 70 K C -0.603 175.899 176.600 -0.163 0.000 1.081 70 K CA 0.024 56.329 56.287 0.030 0.000 1.053 70 K CB 0.936 33.428 32.500 -0.012 0.000 0.908 70 K HN 0.072 nan 8.250 nan 0.000 0.556 71 H N -0.725 118.411 119.070 0.111 0.000 2.538 71 H HA 0.227 4.782 4.556 -0.001 0.000 0.353 71 H C -1.642 173.730 175.328 0.073 0.000 1.109 71 H CA -0.722 55.338 56.048 0.019 0.000 1.192 71 H CB 1.159 30.770 29.762 -0.252 0.000 1.555 71 H HN -0.075 nan 8.280 nan 0.000 0.518 72 Y N 2.317 122.655 120.300 0.063 0.000 2.341 72 Y HA 0.265 4.814 4.550 -0.001 0.000 0.340 72 Y C -0.207 175.691 175.900 -0.003 0.000 0.997 72 Y CA -0.641 57.503 58.100 0.072 0.000 1.149 72 Y CB 0.606 39.158 38.460 0.154 0.000 1.171 72 Y HN 0.622 nan 8.280 nan 0.000 0.494 73 E N 4.965 125.329 120.200 0.274 0.000 2.202 73 E HA 0.358 4.707 4.350 -0.001 0.000 0.272 73 E C -0.998 175.693 176.600 0.152 0.000 0.951 73 E CA -0.940 55.510 56.400 0.083 0.000 0.813 73 E CB 1.351 31.029 29.700 -0.036 0.000 1.151 73 E HN 0.614 nan 8.360 nan 0.000 0.398 74 N N 2.175 120.858 118.700 -0.029 0.000 2.295 74 N HA 0.341 5.080 4.740 -0.001 0.000 0.293 74 N C -1.414 174.021 175.510 -0.126 0.000 1.040 74 N CA -0.412 52.696 53.050 0.097 0.000 0.840 74 N CB 1.356 40.020 38.487 0.296 0.000 1.468 74 N HN 0.234 nan 8.380 nan 0.000 0.478 75 F N 1.881 121.856 119.950 0.041 0.000 2.444 75 F HA 0.358 4.884 4.527 -0.001 0.000 0.342 75 F C -0.263 175.721 175.800 0.307 0.000 1.121 75 F CA -0.738 57.352 58.000 0.150 0.000 0.997 75 F CB 1.080 40.188 39.000 0.181 0.000 1.130 75 F HN 0.377 nan 8.300 nan 0.000 0.454 76 Y N 3.257 123.792 120.300 0.391 0.000 2.391 76 Y HA 0.468 5.017 4.550 -0.001 0.000 0.341 76 Y C -0.888 175.270 175.900 0.431 0.000 0.965 76 Y CA -1.509 56.826 58.100 0.392 0.000 1.067 76 Y CB 1.370 40.034 38.460 0.341 0.000 1.199 76 Y HN 0.724 nan 8.280 nan 0.000 0.450 77 C N 7.417 126.663 119.300 -0.089 0.000 2.349 77 C HA 0.291 4.750 4.460 -0.001 0.000 0.348 77 C C 0.818 175.766 174.990 -0.070 0.000 1.223 77 C CA -0.348 58.730 59.018 0.101 0.000 1.746 77 C CB -1.667 26.054 27.740 -0.032 0.000 2.360 77 C HN 1.078 nan 8.230 nan 0.000 0.533 78 N N 2.971 121.786 118.700 0.192 0.000 2.171 78 N HA 0.027 4.766 4.740 -0.001 0.000 0.184 78 N C -0.128 175.484 175.510 0.170 0.000 1.021 78 N CA 1.038 54.223 53.050 0.225 0.000 0.854 78 N CB 0.061 38.700 38.487 0.254 0.000 0.994 78 N HN 0.869 nan 8.380 nan 0.000 0.426 79 K N -2.508 118.000 120.400 0.181 0.000 2.615 79 K HA 0.572 4.891 4.320 -0.001 0.000 0.291 79 K C 0.100 176.804 176.600 0.175 0.000 1.017 79 K CA -0.674 55.710 56.287 0.162 0.000 0.882 79 K CB 1.140 33.748 32.500 0.180 0.000 1.522 79 K HN 0.021 nan 8.250 nan 0.000 0.412 80 G N 0.771 109.657 108.800 0.144 0.000 2.547 80 G HA2 -0.104 3.855 3.960 -0.001 0.000 0.271 80 G HA3 -0.104 3.855 3.960 -0.001 0.000 0.271 80 G C -0.534 174.442 174.900 0.127 0.000 1.209 80 G CA 0.293 45.480 45.100 0.144 0.000 0.959 80 G HN 1.935 nan 8.290 nan 0.000 0.563 81 S N -1.181 114.619 115.700 0.167 0.000 2.558 81 S HA 0.788 5.257 4.470 -0.001 0.000 0.277 81 S C -0.880 173.847 174.600 0.211 0.000 1.143 81 S CA 0.080 58.335 58.200 0.092 0.000 0.865 81 S CB 1.896 65.114 63.200 0.029 0.000 1.102 81 S HN 2.309 nan 8.310 nan 0.000 0.454 82 F N -0.727 119.264 119.950 0.069 0.000 2.641 82 F HA 0.767 5.293 4.527 -0.001 0.000 0.308 82 F C -0.836 174.969 175.800 0.008 0.000 1.105 82 F CA -1.004 57.044 58.000 0.079 0.000 0.964 82 F CB 1.562 40.627 39.000 0.108 0.000 1.294 82 F HN 0.797 nan 8.300 nan 0.000 0.442 83 Q N 2.361 122.227 119.800 0.110 0.000 2.235 83 Q HA 0.668 5.007 4.340 -0.001 0.000 0.250 83 Q C -1.902 174.013 176.000 -0.142 0.000 0.909 83 Q CA -0.965 54.677 55.803 -0.268 0.000 0.910 83 Q CB 1.838 30.254 28.738 -0.538 0.000 1.223 83 Q HN 0.846 nan 8.270 nan 0.000 0.432 84 L N 4.185 125.191 121.223 -0.362 0.000 2.385 84 L HA 0.602 4.941 4.340 -0.001 0.000 0.273 84 L C -1.938 174.825 176.870 -0.178 0.000 0.990 84 L CA -0.222 54.578 54.840 -0.065 0.000 0.821 84 L CB 1.408 43.449 42.059 -0.031 0.000 1.279 84 L HN 0.692 nan 8.230 nan 0.000 0.412 85 W N 4.917 126.262 121.300 0.074 0.000 2.666 85 W HA 0.830 5.489 4.660 -0.001 0.000 0.334 85 W C -0.575 176.031 176.519 0.145 0.000 1.051 85 W CA -1.000 56.425 57.345 0.133 0.000 1.224 85 W CB 2.302 31.907 29.460 0.241 0.000 1.405 85 W HN 0.761 nan 8.180 nan 0.000 0.513 86 A N 2.401 125.464 122.820 0.405 0.000 2.547 86 A HA 0.607 4.926 4.320 -0.001 0.000 0.297 86 A C -1.564 176.159 177.584 0.232 0.000 1.056 86 A CA -0.635 51.534 52.037 0.220 0.000 0.688 86 A CB 2.571 21.637 19.000 0.110 0.000 1.282 86 A HN 0.587 nan 8.150 nan 0.000 0.400 87 Q N 0.812 120.688 119.800 0.127 0.000 2.268 87 Q HA 0.574 4.914 4.340 -0.001 0.000 0.266 87 Q C -1.365 174.674 176.000 0.066 0.000 1.006 87 Q CA -0.287 55.611 55.803 0.158 0.000 0.824 87 Q CB 2.005 30.936 28.738 0.321 0.000 1.306 87 Q HN 0.943 nan 8.270 nan 0.000 0.424 88 S N 2.890 118.627 115.700 0.061 0.000 2.429 88 S HA 0.719 5.188 4.470 -0.001 0.000 0.302 88 S C 0.663 175.290 174.600 0.045 0.000 1.115 88 S CA 0.800 59.019 58.200 0.032 0.000 1.095 88 S CB 0.657 63.872 63.200 0.024 0.000 0.987 88 S HN 1.074 nan 8.310 nan 0.000 0.474 89 G N 5.209 114.029 108.800 0.034 0.000 2.634 89 G HA2 -0.389 3.570 3.960 -0.001 0.000 0.309 89 G HA3 -0.389 3.570 3.960 -0.001 0.000 0.309 89 G C 0.387 175.318 174.900 0.051 0.000 1.265 89 G CA 0.765 45.886 45.100 0.036 0.000 0.998 89 G HN 1.317 nan 8.290 nan 0.000 0.551 90 N N 0.637 119.363 118.700 0.043 0.000 2.279 90 N HA 0.290 5.029 4.740 -0.001 0.000 0.226 90 N C 0.396 175.934 175.510 0.046 0.000 1.126 90 N CA 0.433 53.510 53.050 0.045 0.000 0.846 90 N CB 0.285 38.791 38.487 0.032 0.000 1.050 90 N HN 0.740 nan 8.380 nan 0.000 0.502 91 E N 0.673 120.904 120.200 0.053 0.000 2.408 91 E HA 0.021 4.370 4.350 -0.001 0.000 0.259 91 E C -0.172 176.467 176.600 0.065 0.000 1.110 91 E CA 0.053 56.486 56.400 0.055 0.000 0.929 91 E CB 0.574 30.310 29.700 0.061 0.000 0.971 91 E HN 0.174 nan 8.360 nan 0.000 0.438 92 T N 2.468 117.056 114.554 0.057 0.000 2.905 92 T HA -0.106 4.243 4.350 -0.001 0.000 0.299 92 T C 0.225 174.976 174.700 0.084 0.000 1.024 92 T CA 0.284 62.416 62.100 0.055 0.000 1.151 92 T CB 0.381 69.273 68.868 0.039 0.000 0.987 92 T HN 0.363 nan 8.240 nan 0.000 0.535 93 Q N 2.757 122.612 119.800 0.092 0.000 2.274 93 Q HA 0.018 4.357 4.340 -0.001 0.000 0.280 93 Q C -0.323 175.748 176.000 0.120 0.000 1.047 93 Q CA -0.081 55.813 55.803 0.152 0.000 0.907 93 Q CB 0.421 29.239 28.738 0.134 0.000 1.171 93 Q HN 0.494 nan 8.270 nan 0.000 0.381 94 Q N 2.300 122.193 119.800 0.155 0.000 2.274 94 Q HA 0.423 4.762 4.340 -0.001 0.000 0.260 94 Q C -0.835 175.124 176.000 -0.069 0.000 0.974 94 Q CA -0.260 55.570 55.803 0.045 0.000 0.876 94 Q CB 2.282 31.132 28.738 0.187 0.000 1.297 94 Q HN 0.682 nan 8.270 nan 0.000 0.446 95 T N 1.751 116.072 114.554 -0.388 0.000 2.933 95 T HA 0.654 5.003 4.350 -0.001 0.000 0.305 95 T C -1.293 172.793 174.700 -1.023 0.000 1.092 95 T CA -0.697 60.989 62.100 -0.689 0.000 1.008 95 T CB 0.975 69.387 68.868 -0.760 0.000 1.102 95 T HN 0.367 nan 8.240 nan 0.000 0.469 96 R N 2.461 122.221 120.500 -1.233 0.000 2.744 96 R HA 0.567 4.906 4.340 -0.001 0.000 0.279 96 R C -1.211 174.592 176.300 -0.829 0.000 0.977 96 R CA -0.767 54.546 56.100 -1.311 0.000 0.906 96 R CB 1.832 30.856 30.300 -2.127 0.000 1.197 96 R HN 0.490 nan 8.270 nan 0.000 0.463 97 V N 3.819 123.420 119.914 -0.521 0.000 2.368 97 V HA 0.235 4.354 4.120 -0.001 0.000 0.266 97 V C 0.097 176.188 176.094 -0.004 0.000 1.045 97 V CA -0.657 61.493 62.300 -0.251 0.000 0.899 97 V CB 0.771 32.517 31.823 -0.129 0.000 1.006 97 V HN 0.406 nan 8.190 nan 0.000 0.470 98 L N 5.828 126.912 121.223 -0.231 0.000 2.290 98 L HA 0.473 4.812 4.340 -0.001 0.000 0.284 98 L C 0.755 177.505 176.870 -0.201 0.000 1.078 98 L CA 0.926 55.677 54.840 -0.149 0.000 0.815 98 L CB 1.449 43.128 42.059 -0.632 0.000 1.162 98 L HN 0.869 nan 8.230 nan 0.000 0.435 99 S N 0.516 116.206 115.700 -0.016 0.000 2.776 99 S HA 0.557 5.027 4.470 -0.001 0.000 0.306 99 S C -0.006 174.578 174.600 -0.027 0.000 1.114 99 S CA -0.911 57.263 58.200 -0.043 0.000 0.973 99 S CB 0.852 64.017 63.200 -0.059 0.000 1.250 99 S HN 0.409 nan 8.310 nan 0.000 0.549 100 S N 0.609 116.309 115.700 -0.001 0.000 2.575 100 S HA 0.435 4.905 4.470 -0.001 0.000 0.295 100 S C 1.362 175.955 174.600 -0.012 0.000 1.267 100 S CA 0.632 58.835 58.200 0.005 0.000 1.074 100 S CB -0.335 62.895 63.200 0.049 0.000 0.829 100 S HN 1.797 nan 8.310 nan 0.000 0.497 101 G N 3.108 111.829 108.800 -0.132 0.000 2.199 101 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.254 101 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.254 101 G C -0.294 174.536 174.900 -0.117 0.000 0.982 101 G CA -0.038 45.007 45.100 -0.092 0.000 0.632 101 G HN 0.637 nan 8.290 nan 0.000 0.529 102 D N -0.601 119.715 120.400 -0.140 0.000 2.329 102 D HA 0.595 5.234 4.640 -0.001 0.000 0.246 102 D C -0.204 176.103 176.300 0.012 0.000 1.111 102 D CA 0.199 54.205 54.000 0.010 0.000 0.941 102 D CB 1.067 41.958 40.800 0.152 0.000 1.169 102 D HN 0.310 nan 8.370 nan 0.000 0.441 103 Y N -0.775 119.530 120.300 0.008 0.000 2.457 103 Y HA 0.534 5.083 4.550 -0.001 0.000 0.343 103 Y C -0.660 175.268 175.900 0.047 0.000 0.994 103 Y CA -0.786 57.256 58.100 -0.098 0.000 1.031 103 Y CB 1.948 39.937 38.460 -0.785 0.000 1.246 103 Y HN 0.353 nan 8.280 nan 0.000 0.449 104 G N 2.814 111.099 108.800 -0.858 0.000 2.590 104 G HA2 0.482 4.441 3.960 -0.001 0.000 0.310 104 G HA3 0.482 4.441 3.960 -0.001 0.000 0.310 104 G C -1.604 172.603 174.900 -1.156 0.000 1.347 104 G CA -0.847 43.730 45.100 -0.871 0.000 0.963 104 G HN 0.605 nan 8.290 nan 0.000 0.494 105 S N 0.311 115.278 115.700 -1.222 0.000 2.451 105 S HA 0.565 5.034 4.470 -0.001 0.000 0.301 105 S C -0.304 173.993 174.600 -0.505 0.000 1.116 105 S CA -0.465 57.299 58.200 -0.727 0.000 1.093 105 S CB 1.235 63.764 63.200 -1.118 0.000 1.017 105 S HN 0.500 nan 8.310 nan 0.000 0.482 106 V N 7.985 127.773 119.914 -0.210 0.000 2.315 106 V HA 0.335 4.454 4.120 -0.001 0.000 0.265 106 V C -2.354 173.416 176.094 -0.540 0.000 1.019 106 V CA -1.749 60.357 62.300 -0.322 0.000 0.824 106 V CB 0.797 32.447 31.823 -0.288 0.000 1.072 106 V HN 0.647 nan 8.190 nan 0.000 0.448 107 P HA 0.130 nan 4.420 nan 0.000 0.271 107 P C 0.253 177.268 177.300 -0.475 0.000 1.238 107 P CA -0.174 62.256 63.100 -1.117 0.000 0.794 107 P CB 0.539 31.904 31.700 -0.558 0.000 0.959 108 R N 1.409 121.735 120.500 -0.290 0.000 2.697 108 R HA -0.003 4.336 4.340 -0.001 0.000 0.265 108 R C 0.448 176.715 176.300 -0.055 0.000 1.009 108 R CA 0.392 56.459 56.100 -0.056 0.000 1.099 108 R CB -0.594 29.717 30.300 0.019 0.000 0.965 108 R HN 0.484 nan 8.270 nan 0.000 0.428 109 N N -0.846 117.849 118.700 -0.007 0.000 2.747 109 N HA -0.151 4.589 4.740 -0.001 0.000 0.249 109 N C -1.571 173.914 175.510 -0.043 0.000 1.107 109 N CA 0.815 53.849 53.050 -0.027 0.000 0.707 109 N CB -0.885 37.584 38.487 -0.031 0.000 1.054 109 N HN 0.223 nan 8.380 nan 0.000 0.555 110 V N 0.733 120.616 119.914 -0.051 0.000 2.378 110 V HA 0.300 4.419 4.120 -0.001 0.000 0.288 110 V C 0.601 176.676 176.094 -0.031 0.000 1.016 110 V CA -0.602 61.662 62.300 -0.060 0.000 0.840 110 V CB 1.992 33.748 31.823 -0.112 0.000 0.994 110 V HN 0.147 nan 8.190 nan 0.000 0.431 111 T N 6.365 120.842 114.554 -0.128 0.000 2.888 111 T HA 0.335 4.684 4.350 -0.001 0.000 0.301 111 T C -0.209 174.256 174.700 -0.392 0.000 1.001 111 T CA 0.262 62.150 62.100 -0.354 0.000 1.147 111 T CB -0.232 68.313 68.868 -0.539 0.000 0.931 111 T HN 0.926 nan 8.240 nan 0.000 0.541 112 H N -0.157 118.542 119.070 -0.618 0.000 3.014 112 H HA 0.765 5.321 4.556 -0.001 0.000 0.337 112 H C -0.964 174.163 175.328 -0.335 0.000 1.320 112 H CA -0.862 54.943 56.048 -0.406 0.000 1.128 112 H CB 1.737 31.365 29.762 -0.222 0.000 1.862 112 H HN 0.626 nan 8.280 nan 0.000 0.536 113 T N 0.182 114.735 114.554 -0.002 0.000 2.718 113 T HA 0.556 4.906 4.350 -0.001 0.000 0.306 113 T C -1.957 172.986 174.700 0.405 0.000 1.485 113 T CA -0.501 61.635 62.100 0.059 0.000 0.997 113 T CB 1.304 70.105 68.868 -0.112 0.000 1.504 113 T HN 0.648 nan 8.240 nan 0.000 0.497 114 F N 0.045 120.193 119.950 0.331 0.000 2.662 114 F HA 0.853 5.379 4.527 -0.001 0.000 0.312 114 F C -1.159 174.901 175.800 0.433 0.000 1.113 114 F CA -0.964 57.289 58.000 0.421 0.000 0.951 114 F CB 1.752 40.874 39.000 0.203 0.000 1.344 114 F HN 0.620 nan 8.300 nan 0.000 0.462 115 Q N 2.459 122.688 119.800 0.714 0.000 2.284 115 Q HA 0.405 4.744 4.340 -0.001 0.000 0.269 115 Q C -1.960 174.308 176.000 0.447 0.000 1.026 115 Q CA -0.650 55.426 55.803 0.456 0.000 0.831 115 Q CB 2.653 31.671 28.738 0.465 0.000 1.322 115 Q HN 0.811 nan 8.270 nan 0.000 0.419 116 I N 4.149 124.909 120.570 0.317 0.000 2.352 116 I HA 0.066 4.235 4.170 -0.001 0.000 0.290 116 I C 1.138 177.351 176.117 0.160 0.000 1.036 116 I CA 0.439 61.894 61.300 0.258 0.000 1.336 116 I CB 1.233 39.323 38.000 0.149 0.000 1.407 116 I HN 0.831 nan 8.210 nan 0.000 0.497 117 Q N 4.470 124.412 119.800 0.237 0.000 2.387 117 Q HA 0.077 4.416 4.340 -0.001 0.000 0.208 117 Q C -0.169 176.048 176.000 0.362 0.000 0.935 117 Q CA 0.338 56.320 55.803 0.298 0.000 0.891 117 Q CB 0.723 29.591 28.738 0.216 0.000 1.007 117 Q HN 0.566 nan 8.270 nan 0.000 0.548 118 D N 0.486 121.028 120.400 0.236 0.000 2.229 118 D HA 0.188 4.827 4.640 -0.001 0.000 0.249 118 D C -1.960 174.456 176.300 0.192 0.000 1.027 118 D CA -2.162 51.951 54.000 0.189 0.000 0.923 118 D CB 1.714 42.599 40.800 0.142 0.000 1.174 118 D HN -0.022 nan 8.370 nan 0.000 0.443 119 P HA -0.092 nan 4.420 nan 0.000 0.216 119 P C 0.090 177.555 177.300 0.276 0.000 1.150 119 P CA 1.110 64.336 63.100 0.209 0.000 0.837 119 P CB 0.341 32.140 31.700 0.165 0.000 0.786 120 D N -0.851 119.685 120.400 0.226 0.000 2.930 120 D HA 0.106 4.745 4.640 -0.001 0.000 0.304 120 D C -0.650 175.790 176.300 0.233 0.000 1.298 120 D CA -0.161 53.991 54.000 0.252 0.000 0.949 120 D CB -0.725 40.179 40.800 0.173 0.000 1.013 120 D HN -0.119 nan 8.370 nan 0.000 0.510 121 T N 1.038 115.729 114.554 0.228 0.000 2.799 121 T HA 0.337 4.686 4.350 -0.001 0.000 0.286 121 T C -0.187 174.625 174.700 0.186 0.000 0.973 121 T CA -0.492 61.731 62.100 0.205 0.000 1.035 121 T CB 1.649 70.635 68.868 0.196 0.000 0.932 121 T HN 0.179 nan 8.240 nan 0.000 0.469 122 E N 3.277 123.601 120.200 0.206 0.000 2.218 122 E HA 0.461 4.810 4.350 -0.001 0.000 0.263 122 E C -1.093 175.601 176.600 0.157 0.000 0.879 122 E CA -0.703 55.800 56.400 0.173 0.000 0.762 122 E CB 0.931 30.783 29.700 0.254 0.000 1.166 122 E HN 0.549 nan 8.360 nan 0.000 0.415 123 M N 2.631 122.222 119.600 -0.014 0.000 2.227 123 M HA 0.354 4.833 4.480 -0.001 0.000 0.335 123 M C -0.617 175.671 176.300 -0.020 0.000 1.053 123 M CA -0.683 54.567 55.300 -0.084 0.000 0.973 123 M CB 1.912 34.164 32.600 -0.581 0.000 1.623 123 M HN 0.261 nan 8.290 nan 0.000 0.434 124 T N 2.226 116.870 114.554 0.149 0.000 2.744 124 T HA 0.550 4.899 4.350 -0.001 0.000 0.291 124 T C 0.312 175.048 174.700 0.059 0.000 0.957 124 T CA -0.590 61.588 62.100 0.131 0.000 1.002 124 T CB 1.072 70.078 68.868 0.229 0.000 0.919 124 T HN 0.834 nan 8.240 nan 0.000 0.468 125 G N 1.718 110.487 108.800 -0.052 0.000 2.372 125 G HA2 0.572 4.531 3.960 -0.001 0.000 0.323 125 G HA3 0.572 4.531 3.960 -0.001 0.000 0.323 125 G C -0.960 173.911 174.900 -0.048 0.000 1.152 125 G CA -0.436 44.574 45.100 -0.150 0.000 0.906 125 G HN 0.643 nan 8.290 nan 0.000 0.460 126 V N 4.037 123.917 119.914 -0.057 0.000 2.378 126 V HA 0.434 4.553 4.120 -0.001 0.000 0.288 126 V C -0.201 175.854 176.094 -0.066 0.000 1.016 126 V CA -0.509 61.766 62.300 -0.041 0.000 0.840 126 V CB 1.134 32.917 31.823 -0.066 0.000 0.994 126 V HN 0.613 nan 8.190 nan 0.000 0.431 127 I N 5.301 125.855 120.570 -0.027 0.000 2.465 127 I HA 0.634 4.804 4.170 -0.001 0.000 0.291 127 I C -0.832 175.285 176.117 0.000 0.000 1.014 127 I CA -0.928 60.355 61.300 -0.028 0.000 1.093 127 I CB 2.212 40.196 38.000 -0.026 0.000 1.267 127 I HN 0.240 nan 8.210 nan 0.000 0.431 128 V N 7.091 126.968 119.914 -0.061 0.000 2.588 128 V HA 0.432 4.551 4.120 -0.001 0.000 0.304 128 V C -2.112 173.987 176.094 0.008 0.000 1.042 128 V CA -1.518 60.712 62.300 -0.117 0.000 0.877 128 V CB 2.079 33.520 31.823 -0.637 0.000 0.996 128 V HN 0.590 nan 8.190 nan 0.000 0.425 129 P HA 0.256 nan 4.420 nan 0.000 0.286 129 P C 0.133 177.559 177.300 0.211 0.000 1.293 129 P CA -0.029 63.122 63.100 0.084 0.000 0.770 129 P CB 0.876 32.612 31.700 0.060 0.000 1.206 130 G N -2.648 106.263 108.800 0.185 0.000 2.537 130 G HA2 0.426 4.385 3.960 -0.001 0.000 0.273 130 G HA3 0.426 4.385 3.960 -0.001 0.000 0.273 130 G C 0.683 175.763 174.900 0.301 0.000 1.189 130 G CA -0.117 45.081 45.100 0.163 0.000 0.881 130 G HN 0.818 nan 8.290 nan 0.000 0.535 131 G N -0.761 108.168 108.800 0.214 0.000 2.195 131 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.224 131 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.224 131 G C 1.046 176.017 174.900 0.118 0.000 0.990 131 G CA 0.771 46.014 45.100 0.239 0.000 0.639 131 G HN 0.844 nan 8.290 nan 0.000 0.514 132 F N 2.684 122.604 119.950 -0.049 0.000 2.269 132 F HA -0.001 4.526 4.527 -0.001 0.000 0.301 132 F C 2.604 178.251 175.800 -0.255 0.000 1.082 132 F CA 2.030 59.869 58.000 -0.269 0.000 1.360 132 F CB 0.178 38.906 39.000 -0.454 0.000 1.041 132 F HN 0.381 nan 8.300 nan 0.000 0.512 133 E N -0.263 119.816 120.200 -0.202 0.000 2.331 133 E HA -0.255 4.094 4.350 -0.001 0.000 0.199 133 E C 1.282 177.276 176.600 -1.010 0.000 1.008 133 E CA 1.450 57.563 56.400 -0.477 0.000 0.843 133 E CB -0.886 28.381 29.700 -0.723 0.000 0.761 133 E HN 0.389 nan 8.360 nan 0.000 0.507 134 D N 1.612 121.576 120.400 -0.726 0.000 2.158 134 D HA -0.165 4.474 4.640 -0.001 0.000 0.197 134 D C 1.972 177.974 176.300 -0.497 0.000 0.995 134 D CA 0.674 54.386 54.000 -0.481 0.000 0.846 134 D CB -0.382 40.386 40.800 -0.052 0.000 0.941 134 D HN 0.184 nan 8.370 nan 0.000 0.456 135 L N 0.027 120.755 121.223 -0.825 0.000 2.043 135 L HA -0.222 4.117 4.340 -0.001 0.000 0.212 135 L C 1.899 178.166 176.870 -1.004 0.000 1.075 135 L CA 1.766 55.827 54.840 -1.298 0.000 0.752 135 L CB -0.779 40.288 42.059 -1.654 0.000 0.891 135 L HN -0.037 nan 8.230 nan 0.000 0.432 136 F N -1.016 118.559 119.950 -0.625 0.000 2.293 136 F HA -0.142 4.384 4.527 -0.001 0.000 0.297 136 F C 2.405 178.062 175.800 -0.239 0.000 1.089 136 F CA 0.685 58.420 58.000 -0.442 0.000 1.377 136 F CB -1.051 37.735 39.000 -0.357 0.000 1.051 136 F HN 0.059 nan 8.300 nan 0.000 0.511 137 Y N -1.258 118.961 120.300 -0.135 0.000 2.128 137 Y HA -0.283 4.266 4.550 -0.001 0.000 0.284 137 Y C 2.461 178.328 175.900 -0.054 0.000 1.154 137 Y CA 0.918 58.969 58.100 -0.083 0.000 1.149 137 Y CB -1.672 36.727 38.460 -0.101 0.000 0.976 137 Y HN 0.108 nan 8.280 nan 0.000 0.505 138 Y N 0.114 120.342 120.300 -0.120 0.000 2.114 138 Y HA -0.168 4.381 4.550 -0.001 0.000 0.284 138 Y C 2.128 177.908 175.900 -0.199 0.000 1.143 138 Y CA 1.580 59.568 58.100 -0.186 0.000 1.135 138 Y CB -0.568 37.630 38.460 -0.437 0.000 0.980 138 Y HN 0.017 nan 8.280 nan 0.000 0.499 139 L N -0.513 120.568 121.223 -0.238 0.000 2.418 139 L HA 0.134 4.473 4.340 -0.001 0.000 0.218 139 L C 1.462 178.249 176.870 -0.139 0.000 1.125 139 L CA 0.243 54.928 54.840 -0.258 0.000 0.835 139 L CB -0.832 41.076 42.059 -0.251 0.000 0.953 139 L HN 0.233 nan 8.230 nan 0.000 0.454 140 G N -0.509 108.256 108.800 -0.058 0.000 2.547 140 G HA2 0.389 4.348 3.960 -0.001 0.000 0.291 140 G HA3 0.389 4.348 3.960 -0.001 0.000 0.291 140 G C -0.649 174.262 174.900 0.019 0.000 1.211 140 G CA -0.146 44.969 45.100 0.026 0.000 0.950 140 G HN -0.084 nan 8.290 nan 0.000 0.504 141 T N 0.296 114.878 114.554 0.047 0.000 2.797 141 T HA 0.330 4.679 4.350 -0.001 0.000 0.279 141 T C 0.364 175.104 174.700 0.067 0.000 0.991 141 T CA -0.520 61.601 62.100 0.035 0.000 0.979 141 T CB 0.906 69.789 68.868 0.025 0.000 0.943 141 T HN 0.781 nan 8.240 nan 0.000 0.444 142 N N 1.439 120.174 118.700 0.058 0.000 2.353 142 N HA 0.313 5.052 4.740 -0.001 0.000 0.248 142 N C -0.601 174.960 175.510 0.084 0.000 1.240 142 N CA -0.531 52.567 53.050 0.079 0.000 0.862 142 N CB 0.462 38.982 38.487 0.054 0.000 1.086 142 N HN 0.653 nan 8.380 nan 0.000 0.453 143 A N 1.799 124.688 122.820 0.115 0.000 2.357 143 A HA 0.412 4.731 4.320 -0.001 0.000 0.295 143 A C 0.773 178.473 177.584 0.192 0.000 1.121 143 A CA -0.838 51.263 52.037 0.106 0.000 0.742 143 A CB 1.169 20.213 19.000 0.074 0.000 1.181 143 A HN 0.779 nan 8.150 nan 0.000 0.454 144 T N 0.735 115.356 114.554 0.110 0.000 2.812 144 T HA -0.044 4.305 4.350 -0.001 0.000 0.264 144 T C 0.613 175.338 174.700 0.041 0.000 1.042 144 T CA 1.640 63.772 62.100 0.053 0.000 1.140 144 T CB -0.321 68.535 68.868 -0.019 0.000 0.870 144 T HN 0.926 nan 8.240 nan 0.000 0.445 145 D N 1.012 121.423 120.400 0.018 0.000 2.886 145 D HA -0.148 4.491 4.640 -0.001 0.000 0.221 145 D C 0.849 177.069 176.300 -0.134 0.000 1.227 145 D CA 0.603 54.583 54.000 -0.033 0.000 0.746 145 D CB -1.175 39.614 40.800 -0.019 0.000 0.935 145 D HN 0.270 nan 8.370 nan 0.000 0.399 146 T N -0.283 114.214 114.554 -0.095 0.000 2.720 146 T HA -0.196 4.153 4.350 -0.001 0.000 0.268 146 T C 1.891 176.561 174.700 -0.050 0.000 1.037 146 T CA 2.272 64.314 62.100 -0.095 0.000 1.144 146 T CB -0.267 68.581 68.868 -0.033 0.000 0.864 146 T HN 0.610 nan 8.240 nan 0.000 0.444 147 T N -1.458 113.094 114.554 -0.004 0.000 3.118 147 T HA -0.009 4.340 4.350 -0.001 0.000 0.260 147 T C 0.468 175.280 174.700 0.187 0.000 1.139 147 T CA 0.586 62.740 62.100 0.089 0.000 1.085 147 T CB -0.532 68.352 68.868 0.028 0.000 0.934 147 T HN 0.588 nan 8.240 nan 0.000 0.518 148 H N 0.218 119.292 119.070 0.006 0.000 2.862 148 H HA -0.120 4.435 4.556 -0.001 0.000 0.290 148 H C 0.415 175.680 175.328 -0.106 0.000 1.211 148 H CA 0.797 56.849 56.048 0.005 0.000 1.140 148 H CB -2.669 27.125 29.762 0.053 0.000 1.341 148 H HN 0.487 nan 8.280 nan 0.000 0.392 149 T N -0.042 114.476 114.554 -0.060 0.000 2.928 149 T HA 0.077 4.427 4.350 -0.001 0.000 0.305 149 T C -0.941 173.593 174.700 -0.278 0.000 1.035 149 T CA -1.078 60.910 62.100 -0.187 0.000 1.145 149 T CB 0.795 69.570 68.868 -0.156 0.000 0.963 149 T HN 0.056 nan 8.240 nan 0.000 0.545 150 P HA -0.020 nan 4.420 nan 0.000 0.215 150 P C -0.630 176.618 177.300 -0.086 0.000 1.157 150 P CA 1.374 64.179 63.100 -0.491 0.000 0.874 150 P CB 0.006 31.357 31.700 -0.581 0.000 0.790 151 Y N -4.216 116.014 120.300 -0.116 0.000 2.644 151 Y HA 0.545 5.094 4.550 -0.001 0.000 0.338 151 Y C -0.657 175.216 175.900 -0.044 0.000 1.119 151 Y CA -2.345 55.718 58.100 -0.061 0.000 1.060 151 Y CB 0.267 38.704 38.460 -0.038 0.000 1.294 151 Y HN -0.376 nan 8.280 nan 0.000 0.472 152 I N 3.272 123.992 120.570 0.250 0.000 2.396 152 I HA 0.263 4.432 4.170 -0.001 0.000 0.289 152 I C -2.320 173.920 176.117 0.205 0.000 1.056 152 I CA -2.295 59.085 61.300 0.134 0.000 1.365 152 I CB 0.080 38.141 38.000 0.101 0.000 1.407 152 I HN 0.490 nan 8.210 nan 0.000 0.509 153 P HA 0.223 nan 4.420 nan 0.000 0.271 153 P C -0.252 177.118 177.300 0.118 0.000 1.218 153 P CA -0.056 63.113 63.100 0.115 0.000 0.780 153 P CB 0.841 32.552 31.700 0.019 0.000 0.901 160 S N 1.948 117.637 115.700 -0.020 0.000 2.573 160 S HA 0.227 4.696 4.470 -0.001 0.000 0.277 160 S C 0.663 175.239 174.600 -0.039 0.000 1.346 160 S CA 0.455 58.637 58.200 -0.029 0.000 1.034 160 S CB 0.538 63.722 63.200 -0.026 0.000 0.879 160 S HN 0.640 nan 8.310 nan 0.000 0.528 161 T N 3.832 118.354 114.554 -0.052 0.000 2.923 161 T HA -0.004 4.345 4.350 -0.001 0.000 0.304 161 T C 0.574 175.241 174.700 -0.055 0.000 1.044 161 T CA 0.473 62.532 62.100 -0.069 0.000 1.141 161 T CB 0.012 68.829 68.868 -0.084 0.000 1.023 161 T HN 0.603 nan 8.240 nan 0.000 0.533 162 T N 3.451 117.972 114.554 -0.056 0.000 2.926 162 T HA 0.488 4.837 4.350 -0.001 0.000 0.307 162 T C 1.055 175.744 174.700 -0.019 0.000 1.059 162 T CA 0.547 62.634 62.100 -0.023 0.000 1.122 162 T CB 0.386 69.256 68.868 0.003 0.000 0.972 162 T HN 1.093 nan 8.240 nan 0.000 0.545 163 G N 3.506 112.309 108.800 0.005 0.000 2.568 163 G HA2 -0.123 3.836 3.960 -0.001 0.000 0.222 163 G HA3 -0.123 3.836 3.960 -0.001 0.000 0.222 163 G C -2.683 172.194 174.900 -0.038 0.000 1.321 163 G CA -0.736 44.363 45.100 -0.002 0.000 0.893 163 G HN 0.753 nan 8.290 nan 0.000 0.569 164 P HA 0.339 nan 4.420 nan 0.000 0.271 164 P C -0.240 177.025 177.300 -0.059 0.000 1.216 164 P CA 0.497 63.554 63.100 -0.071 0.000 0.776 164 P CB 0.527 32.171 31.700 -0.094 0.000 0.881 165 D N 0.405 120.774 120.400 -0.051 0.000 2.414 165 D HA -0.025 4.614 4.640 -0.001 0.000 0.251 165 D C 1.411 177.687 176.300 -0.040 0.000 1.252 165 D CA -0.340 53.635 54.000 -0.043 0.000 0.999 165 D CB -0.311 40.468 40.800 -0.036 0.000 1.093 165 D HN 0.289 nan 8.370 nan 0.000 0.515 166 S N -0.489 115.191 115.700 -0.033 0.000 2.368 166 S HA -0.211 4.258 4.470 -0.001 0.000 0.225 166 S C 1.916 176.503 174.600 -0.022 0.000 1.030 166 S CA 1.432 59.616 58.200 -0.027 0.000 0.999 166 S CB -0.868 62.318 63.200 -0.022 0.000 0.844 166 S HN 0.421 nan 8.310 nan 0.000 0.459 167 S N 1.454 117.141 115.700 -0.021 0.000 2.353 167 S HA -0.092 4.377 4.470 -0.001 0.000 0.222 167 S C 2.124 176.713 174.600 -0.018 0.000 1.035 167 S CA 1.886 60.077 58.200 -0.016 0.000 1.025 167 S CB -1.059 62.131 63.200 -0.016 0.000 0.902 167 S HN 0.768 nan 8.310 nan 0.000 0.440 168 T N 1.964 116.502 114.554 -0.027 0.000 2.777 168 T HA 0.068 4.418 4.350 -0.001 0.000 0.266 168 T C 1.743 176.422 174.700 -0.036 0.000 1.040 168 T CA 0.898 62.981 62.100 -0.028 0.000 1.141 168 T CB -0.305 68.536 68.868 -0.045 0.000 0.868 168 T HN 0.306 nan 8.240 nan 0.000 0.444 169 I N 1.042 121.583 120.570 -0.050 0.000 2.756 169 I HA -0.088 4.081 4.170 -0.001 0.000 0.262 169 I C 1.409 177.497 176.117 -0.049 0.000 1.225 169 I CA 0.763 62.023 61.300 -0.067 0.000 1.472 169 I CB 0.071 38.026 38.000 -0.076 0.000 1.094 169 I HN 0.098 nan 8.210 nan 0.000 0.454 170 S N -0.435 115.249 115.700 -0.028 0.000 2.650 170 S HA 0.006 4.475 4.470 -0.001 0.000 0.219 170 S C 1.204 175.793 174.600 -0.018 0.000 0.960 170 S CA 0.941 59.133 58.200 -0.014 0.000 0.925 170 S CB -0.291 62.909 63.200 -0.000 0.000 0.775 170 S HN 0.649 nan 8.310 nan 0.000 0.525 171 T N -1.508 113.033 114.554 -0.022 0.000 3.288 171 T HA 0.409 4.759 4.350 -0.001 0.000 0.293 171 T C 0.527 175.222 174.700 -0.008 0.000 1.008 171 T CA -0.283 61.811 62.100 -0.010 0.000 0.929 171 T CB -0.317 68.560 68.868 0.014 0.000 1.152 171 T HN 0.222 nan 8.240 nan 0.000 0.517 172 L N 0.816 122.013 121.223 -0.044 0.000 2.965 172 L HA 0.352 4.692 4.340 -0.001 0.000 0.254 172 L C 2.108 178.909 176.870 -0.115 0.000 1.220 172 L CA -0.192 54.646 54.840 -0.003 0.000 1.023 172 L CB -0.042 41.983 42.059 -0.057 0.000 1.355 172 L HN 0.244 nan 8.230 nan 0.000 0.545 173 Q N -0.269 119.382 119.800 -0.248 0.000 2.226 173 Q HA -0.184 4.156 4.340 -0.001 0.000 0.204 173 Q C 2.337 178.173 176.000 -0.274 0.000 0.975 173 Q CA 1.538 57.044 55.803 -0.495 0.000 0.866 173 Q CB 0.009 28.527 28.738 -0.367 0.000 0.915 173 Q HN 0.436 nan 8.270 nan 0.000 0.440 174 S N 0.191 115.759 115.700 -0.220 0.000 2.383 174 S HA -0.131 4.339 4.470 -0.001 0.000 0.229 174 S C 1.161 175.498 174.600 -0.438 0.000 1.030 174 S CA 1.029 59.028 58.200 -0.334 0.000 1.002 174 S CB -0.107 62.808 63.200 -0.476 0.000 0.829 174 S HN 0.367 nan 8.310 nan 0.000 0.467 175 F N 1.364 121.165 119.950 -0.249 0.000 2.692 175 F HA 0.296 4.822 4.527 -0.001 0.000 0.303 175 F C 0.833 176.574 175.800 -0.099 0.000 1.114 175 F CA 0.179 58.009 58.000 -0.284 0.000 1.361 175 F CB -0.226 38.496 39.000 -0.463 0.000 1.063 175 F HN 0.138 nan 8.300 nan 0.000 0.550 176 D N 0.710 121.190 120.400 0.133 0.000 2.746 176 D HA -0.178 4.462 4.640 -0.001 0.000 0.236 176 D C -1.034 175.551 176.300 0.476 0.000 1.129 176 D CA 0.280 54.498 54.000 0.363 0.000 0.691 176 D CB -1.033 40.118 40.800 0.586 0.000 1.077 176 D HN 0.026 nan 8.370 nan 0.000 0.432 177 V N 1.939 121.905 119.914 0.086 0.000 2.407 177 V HA 0.473 4.592 4.120 -0.001 0.000 0.291 177 V C -0.313 175.645 176.094 -0.226 0.000 1.018 177 V CA -0.647 61.728 62.300 0.125 0.000 0.842 177 V CB 1.325 33.166 31.823 0.029 0.000 0.996 177 V HN 0.101 nan 8.190 nan 0.000 0.426 178 Y N 2.825 123.204 120.300 0.132 0.000 2.328 178 Y HA 0.704 5.253 4.550 -0.001 0.000 0.336 178 Y C 0.631 176.560 175.900 0.049 0.000 0.960 178 Y CA -0.593 57.552 58.100 0.074 0.000 1.134 178 Y CB 1.748 40.247 38.460 0.065 0.000 1.166 178 Y HN 0.725 nan 8.280 nan 0.000 0.464 179 A N 2.740 125.635 122.820 0.126 0.000 2.445 179 A HA 0.396 4.715 4.320 -0.001 0.000 0.242 179 A C 0.122 177.748 177.584 0.071 0.000 1.075 179 A CA -0.319 51.763 52.037 0.074 0.000 0.777 179 A CB 0.227 19.247 19.000 0.034 0.000 1.013 179 A HN 0.699 nan 8.150 nan 0.000 0.493 180 E N 2.930 123.148 120.200 0.031 0.000 3.374 180 E HA 0.219 4.568 4.350 -0.001 0.000 0.223 180 E C 0.311 176.941 176.600 0.049 0.000 1.210 180 E CA -0.083 56.332 56.400 0.025 0.000 0.987 180 E CB 0.733 30.407 29.700 -0.042 0.000 1.322 180 E HN 0.689 nan 8.360 nan 0.000 0.404 181 L N 0.264 121.512 121.223 0.041 0.000 2.291 181 L HA -0.105 4.234 4.340 -0.001 0.000 0.214 181 L C 2.125 179.018 176.870 0.037 0.000 1.120 181 L CA 1.123 55.981 54.840 0.030 0.000 0.799 181 L CB -0.205 41.861 42.059 0.013 0.000 0.925 181 L HN 0.193 nan 8.230 nan 0.000 0.446 182 S N -0.681 115.050 115.700 0.051 0.000 2.562 182 S HA -0.067 4.402 4.470 -0.001 0.000 0.221 182 S C 0.610 175.246 174.600 0.059 0.000 0.975 182 S CA -0.412 57.811 58.200 0.038 0.000 0.918 182 S CB -0.522 62.695 63.200 0.028 0.000 0.772 182 S HN 0.226 nan 8.310 nan 0.000 0.531 183 F N 3.406 123.319 119.950 -0.061 0.000 2.538 183 F HA 0.356 4.882 4.527 -0.001 0.000 0.371 183 F C -0.073 175.659 175.800 -0.113 0.000 1.087 183 F CA 0.335 58.289 58.000 -0.077 0.000 1.250 183 F CB 0.651 39.599 39.000 -0.085 0.000 1.110 183 F HN -0.060 nan 8.300 nan 0.000 0.570 184 T N 8.273 122.429 114.554 -0.664 0.000 2.893 184 T HA 0.287 4.636 4.350 -0.001 0.000 0.324 184 T C -2.551 171.674 174.700 -0.791 0.000 1.082 184 T CA -1.298 60.483 62.100 -0.531 0.000 0.983 184 T CB 0.876 69.551 68.868 -0.322 0.000 1.005 184 T HN 0.326 nan 8.240 nan 0.000 0.475 185 P HA 0.061 nan 4.420 nan 0.000 0.263 185 P C 0.212 177.318 177.300 -0.323 0.000 1.195 185 P CA -0.299 62.317 63.100 -0.807 0.000 0.762 185 P CB 0.365 31.215 31.700 -1.416 0.000 0.799 186 R N 1.374 121.889 120.500 0.026 0.000 2.594 186 R HA 0.295 4.634 4.340 -0.001 0.000 0.272 186 R C -0.038 176.389 176.300 0.211 0.000 1.074 186 R CA -0.190 55.957 56.100 0.078 0.000 1.105 186 R CB -0.363 29.977 30.300 0.068 0.000 1.008 186 R HN 0.414 nan 8.270 nan 0.000 0.472 187 T N -2.180 112.428 114.554 0.091 0.000 3.331 187 T HA 0.065 4.415 4.350 -0.001 0.000 0.282 187 T C -0.206 174.524 174.700 0.050 0.000 1.010 187 T CA -0.571 61.588 62.100 0.098 0.000 0.928 187 T CB -0.082 68.817 68.868 0.052 0.000 1.154 187 T HN 0.761 nan 8.240 nan 0.000 0.516 188 D N -0.169 120.250 120.400 0.032 0.000 2.501 188 D HA 0.086 4.725 4.640 -0.001 0.000 0.226 188 D C 0.007 176.297 176.300 -0.017 0.000 1.198 188 D CA -0.388 53.613 54.000 0.002 0.000 0.830 188 D CB -0.449 40.347 40.800 -0.007 0.000 1.014 188 D HN 0.152 nan 8.370 nan 0.000 0.496 189 T N 0.337 114.879 114.554 -0.020 0.000 2.908 189 T HA 0.300 4.650 4.350 -0.001 0.000 0.301 189 T C 0.207 174.880 174.700 -0.045 0.000 1.019 189 T CA -0.050 62.013 62.100 -0.063 0.000 1.152 189 T CB 1.381 70.199 68.868 -0.084 0.000 0.966 189 T HN 0.006 nan 8.240 nan 0.000 0.540 190 V N 4.208 124.090 119.914 -0.052 0.000 2.668 190 V HA 0.370 4.489 4.120 -0.001 0.000 0.304 190 V C 0.032 176.109 176.094 -0.029 0.000 1.071 190 V CA -1.280 61.000 62.300 -0.033 0.000 0.894 190 V CB 1.740 33.547 31.823 -0.026 0.000 1.008 190 V HN 0.945 nan 8.190 nan 0.000 0.425 191 N N 3.167 121.857 118.700 -0.017 0.000 2.725 191 N HA -0.205 4.534 4.740 -0.001 0.000 0.249 191 N C 1.109 176.643 175.510 0.040 0.000 1.103 191 N CA 1.791 54.843 53.050 0.002 0.000 0.707 191 N CB -1.134 37.356 38.487 0.004 0.000 1.043 191 N HN 1.799 nan 8.380 nan 0.000 0.553 192 G N -2.251 106.548 108.800 -0.002 0.000 2.143 192 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.249 192 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.249 192 G C 0.058 174.861 174.900 -0.161 0.000 0.981 192 G CA 0.942 46.040 45.100 -0.004 0.000 0.665 192 G HN 0.940 nan 8.290 nan 0.000 0.528 193 T N -1.133 113.317 114.554 -0.173 0.000 2.894 193 T HA 0.879 5.228 4.350 -0.001 0.000 0.309 193 T C -0.808 173.754 174.700 -0.231 0.000 1.208 193 T CA 0.760 62.670 62.100 -0.316 0.000 1.016 193 T CB 1.553 70.265 68.868 -0.260 0.000 1.192 193 T HN 1.899 nan 8.240 nan 0.000 0.491 194 A N 4.226 126.880 122.820 -0.277 0.000 2.594 194 A HA 0.915 5.234 4.320 -0.001 0.000 0.295 194 A C -3.057 174.427 177.584 -0.167 0.000 1.071 194 A CA -1.463 50.474 52.037 -0.168 0.000 0.685 194 A CB 1.643 20.576 19.000 -0.112 0.000 1.285 194 A HN 0.603 nan 8.150 nan 0.000 0.405 195 P HA 0.331 nan 4.420 nan 0.000 0.286 195 P C 0.913 178.176 177.300 -0.061 0.000 1.293 195 P CA 0.519 63.582 63.100 -0.061 0.000 0.770 195 P CB 0.843 32.524 31.700 -0.032 0.000 1.206 196 A N 0.819 123.614 122.820 -0.042 0.000 1.972 196 A HA -0.150 4.170 4.320 -0.001 0.000 0.219 196 A C 1.320 178.886 177.584 -0.030 0.000 1.169 196 A CA 1.455 53.470 52.037 -0.036 0.000 0.635 196 A CB -1.458 17.526 19.000 -0.026 0.000 0.810 196 A HN 0.732 nan 8.150 nan 0.000 0.446 197 N N 1.149 119.835 118.700 -0.023 0.000 3.091 197 N HA 0.044 4.783 4.740 -0.001 0.000 0.301 197 N C -0.238 175.265 175.510 -0.013 0.000 1.325 197 N CA 0.798 53.839 53.050 -0.015 0.000 1.143 197 N CB -0.678 37.805 38.487 -0.007 0.000 1.450 197 N HN 0.422 nan 8.380 nan 0.000 0.542 198 T N -3.693 110.848 114.554 -0.022 0.000 2.887 198 T HA 0.604 4.953 4.350 -0.001 0.000 0.292 198 T C -0.549 174.149 174.700 -0.003 0.000 1.087 198 T CA -0.799 61.293 62.100 -0.013 0.000 1.009 198 T CB 1.715 70.550 68.868 -0.054 0.000 1.203 198 T HN -0.104 nan 8.240 nan 0.000 0.518 199 V N 1.594 121.523 119.914 0.025 0.000 2.444 199 V HA 0.597 4.716 4.120 -0.001 0.000 0.294 199 V C -1.258 174.904 176.094 0.113 0.000 1.022 199 V CA -0.688 61.612 62.300 -0.001 0.000 0.850 199 V CB 1.305 33.098 31.823 -0.051 0.000 0.992 199 V HN 0.896 nan 8.190 nan 0.000 0.426 200 W N 6.043 127.197 121.300 -0.244 0.000 2.835 200 W HA 0.348 5.007 4.660 -0.001 0.000 0.326 200 W C 0.285 176.685 176.519 -0.198 0.000 1.024 200 W CA -0.440 56.767 57.345 -0.230 0.000 1.267 200 W CB 0.864 30.233 29.460 -0.151 0.000 1.267 200 W HN 0.900 nan 8.180 nan 0.000 0.412 201 H N 1.864 120.417 119.070 -0.861 0.000 3.080 201 H HA -0.186 4.369 4.556 -0.001 0.000 0.254 201 H C 1.177 176.059 175.328 -0.743 0.000 1.179 201 H CA 2.039 57.616 56.048 -0.784 0.000 1.144 201 H CB -1.580 27.913 29.762 -0.448 0.000 1.261 201 H HN 0.466 nan 8.280 nan 0.000 0.333 202 T N -2.954 111.090 114.554 -0.850 0.000 3.058 202 T HA 0.537 4.886 4.350 -0.001 0.000 0.278 202 T C 0.967 175.208 174.700 -0.765 0.000 0.974 202 T CA 0.446 62.191 62.100 -0.591 0.000 0.893 202 T CB 1.850 70.561 68.868 -0.262 0.000 1.138 202 T HN 0.692 nan 8.240 nan 0.000 0.529 203 G N 0.567 108.588 108.800 -1.299 0.000 2.342 203 G HA2 0.570 4.529 3.960 -0.001 0.000 0.297 203 G HA3 0.570 4.529 3.960 -0.001 0.000 0.297 203 G C -1.336 173.287 174.900 -0.461 0.000 1.313 203 G CA -0.410 44.264 45.100 -0.711 0.000 0.830 203 G HN 0.530 nan 8.290 nan 0.000 0.506 204 A N -0.521 122.322 122.820 0.038 0.000 2.407 204 A HA 0.642 4.961 4.320 -0.001 0.000 0.248 204 A C 0.276 177.921 177.584 0.102 0.000 1.082 204 A CA 0.040 52.196 52.037 0.199 0.000 0.785 204 A CB 0.028 19.134 19.000 0.177 0.000 1.020 204 A HN 0.678 nan 8.150 nan 0.000 0.489 205 N N -0.205 118.600 118.700 0.175 0.000 2.361 205 N HA 0.595 5.335 4.740 -0.001 0.000 0.302 205 N C -0.510 175.112 175.510 0.188 0.000 1.074 205 N CA -0.288 52.875 53.050 0.189 0.000 0.850 205 N CB 1.968 40.621 38.487 0.277 0.000 1.228 205 N HN 0.854 nan 8.380 nan 0.000 0.491 206 A N 1.519 124.430 122.820 0.152 0.000 2.306 206 A HA 0.586 4.905 4.320 -0.001 0.000 0.330 206 A C -0.513 177.115 177.584 0.075 0.000 1.146 206 A CA -0.575 51.528 52.037 0.109 0.000 0.827 206 A CB 0.391 19.427 19.000 0.061 0.000 1.178 206 A HN 0.542 nan 8.150 nan 0.000 0.490 207 L N 1.424 122.644 121.223 -0.004 0.000 2.485 207 L HA 0.317 4.657 4.340 -0.001 0.000 0.275 207 L C 1.234 177.823 176.870 -0.469 0.000 1.207 207 L CA 0.792 55.420 54.840 -0.352 0.000 0.855 207 L CB 0.156 42.078 42.059 -0.229 0.000 1.114 207 L HN 0.789 nan 8.230 nan 0.000 0.485 208 A N 2.064 124.340 122.820 -0.906 0.000 2.546 208 A HA 0.236 4.556 4.320 -0.001 0.000 0.243 208 A C 1.176 178.631 177.584 -0.216 0.000 1.063 208 A CA 0.495 52.309 52.037 -0.371 0.000 0.757 208 A CB -0.041 18.841 19.000 -0.197 0.000 0.991 208 A HN 0.916 nan 8.150 nan 0.000 0.503 209 S N 1.525 117.172 115.700 -0.089 0.000 2.528 209 S HA 0.032 4.501 4.470 -0.001 0.000 0.219 209 S C 0.669 175.262 174.600 -0.011 0.000 0.985 209 S CA 0.801 58.975 58.200 -0.043 0.000 0.914 209 S CB -0.162 63.028 63.200 -0.017 0.000 0.776 209 S HN 0.627 nan 8.310 nan 0.000 0.526 210 T N 3.443 117.998 114.554 0.001 0.000 2.728 210 T HA 0.668 5.017 4.350 -0.001 0.000 0.296 210 T C 0.189 174.918 174.700 0.048 0.000 0.940 210 T CA -0.243 61.873 62.100 0.027 0.000 1.013 210 T CB 1.036 69.924 68.868 0.034 0.000 0.912 210 T HN 0.511 nan 8.240 nan 0.000 0.484 211 A N 2.537 125.390 122.820 0.055 0.000 2.498 211 A HA 0.556 4.875 4.320 -0.001 0.000 0.239 211 A C 1.570 179.198 177.584 0.072 0.000 1.068 211 A CA 0.344 52.431 52.037 0.083 0.000 0.766 211 A CB -0.534 18.514 19.000 0.080 0.000 1.003 211 A HN 1.466 nan 8.150 nan 0.000 0.497 212 G N 1.618 110.465 108.800 0.078 0.000 2.213 212 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.236 212 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.236 212 G C -0.136 174.773 174.900 0.015 0.000 0.991 212 G CA 0.337 45.450 45.100 0.023 0.000 0.629 212 G HN 0.813 nan 8.290 nan 0.000 0.517 213 D N 2.367 122.809 120.400 0.069 0.000 2.210 213 D HA 0.523 5.162 4.640 -0.001 0.000 0.249 213 D C -1.723 174.647 176.300 0.116 0.000 1.078 213 D CA -1.324 52.725 54.000 0.082 0.000 0.875 213 D CB 1.757 42.620 40.800 0.106 0.000 1.175 213 D HN 0.177 nan 8.370 nan 0.000 0.440 214 P HA 0.170 nan 4.420 nan 0.000 0.274 214 P C -1.022 176.250 177.300 -0.048 0.000 1.237 214 P CA -0.178 62.829 63.100 -0.156 0.000 0.793 214 P CB 0.440 32.013 31.700 -0.211 0.000 0.977 215 Y N -1.800 118.233 120.300 -0.445 0.000 2.677 215 Y HA 0.731 5.280 4.550 -0.001 0.000 0.334 215 Y C -1.771 173.758 175.900 -0.619 0.000 1.196 215 Y CA -1.511 56.407 58.100 -0.304 0.000 1.059 215 Y CB 0.648 39.115 38.460 0.011 0.000 1.315 215 Y HN 0.110 nan 8.280 nan 0.000 0.455 216 F N 1.456 121.503 119.950 0.162 0.000 2.578 216 F HA 0.750 5.276 4.527 -0.001 0.000 0.311 216 F C -0.849 175.223 175.800 0.453 0.000 1.094 216 F CA -1.109 56.944 58.000 0.089 0.000 0.923 216 F CB 2.265 41.112 39.000 -0.254 0.000 1.230 216 F HN 0.389 nan 8.300 nan 0.000 0.450 217 I N 2.370 123.345 120.570 0.674 0.000 2.439 217 I HA 0.576 4.746 4.170 -0.001 0.000 0.285 217 I C -0.325 175.984 176.117 0.321 0.000 1.021 217 I CA -0.853 60.769 61.300 0.537 0.000 1.091 217 I CB 1.705 40.001 38.000 0.494 0.000 1.242 217 I HN 0.754 nan 8.210 nan 0.000 0.439 218 A N 4.725 127.476 122.820 -0.114 0.000 2.371 218 A HA 0.276 4.595 4.320 -0.001 0.000 0.257 218 A C 0.220 177.742 177.584 -0.103 0.000 1.089 218 A CA -0.327 51.278 52.037 -0.720 0.000 0.794 218 A CB 0.236 18.201 19.000 -1.725 0.000 1.029 218 A HN 0.750 nan 8.150 nan 0.000 0.488 219 N N 0.729 119.385 118.700 -0.074 0.000 2.332 219 N HA 0.222 4.961 4.740 -0.001 0.000 0.274 219 N C 1.223 176.734 175.510 0.001 0.000 1.351 219 N CA 1.951 55.053 53.050 0.087 0.000 0.875 219 N CB -0.068 38.482 38.487 0.104 0.000 1.140 219 N HN 1.411 nan 8.380 nan 0.000 0.489 220 G N 2.676 111.489 108.800 0.022 0.000 2.195 220 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.246 220 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.246 220 G C 0.594 175.351 174.900 -0.239 0.000 0.984 220 G CA 0.268 45.272 45.100 -0.160 0.000 0.633 220 G HN 0.640 nan 8.290 nan 0.000 0.525 221 W N 1.202 122.489 121.300 -0.022 0.000 3.220 221 W HA 0.537 5.196 4.660 -0.001 0.000 0.328 221 W C 1.691 178.225 176.519 0.025 0.000 1.205 221 W CA 0.021 57.341 57.345 -0.041 0.000 1.773 221 W CB 0.525 29.905 29.460 -0.133 0.000 1.086 221 W HN 0.494 nan 8.180 nan 0.000 0.622 222 G N 1.378 110.345 108.800 0.279 0.000 2.557 222 G HA2 0.383 4.343 3.960 -0.001 0.000 0.292 222 G HA3 0.383 4.343 3.960 -0.001 0.000 0.292 222 G C -2.362 172.627 174.900 0.148 0.000 1.237 222 G CA -1.084 44.169 45.100 0.255 0.000 0.978 222 G HN -0.330 nan 8.290 nan 0.000 0.498 223 P HA 0.258 nan 4.420 nan 0.000 0.271 223 P C -0.904 176.353 177.300 -0.071 0.000 1.218 223 P CA 0.109 63.204 63.100 -0.008 0.000 0.780 223 P CB 1.067 32.794 31.700 0.045 0.000 0.901 224 K N 1.724 121.955 120.400 -0.282 0.000 2.477 224 K HA 0.549 4.868 4.320 -0.001 0.000 0.255 224 K C -1.151 175.155 176.600 -0.490 0.000 0.952 224 K CA -0.580 55.598 56.287 -0.182 0.000 0.826 224 K CB 1.919 34.430 32.500 0.019 0.000 1.331 224 K HN 0.359 nan 8.250 nan 0.000 0.437 225 Y N 1.039 121.408 120.300 0.115 0.000 2.406 225 Y HA 0.373 4.922 4.550 -0.001 0.000 0.340 225 Y C -0.767 175.162 175.900 0.047 0.000 0.975 225 Y CA -1.050 57.110 58.100 0.100 0.000 1.056 225 Y CB 1.520 40.002 38.460 0.036 0.000 1.210 225 Y HN 0.347 nan 8.280 nan 0.000 0.448 226 L N 4.781 126.066 121.223 0.104 0.000 2.265 226 L HA 0.437 4.776 4.340 -0.001 0.000 0.288 226 L C -0.496 176.344 176.870 -0.050 0.000 1.058 226 L CA -0.083 54.653 54.840 -0.174 0.000 0.809 226 L CB 0.459 42.072 42.059 -0.743 0.000 1.179 226 L HN 0.680 nan 8.230 nan 0.000 0.429 227 N N 2.762 121.453 118.700 -0.016 0.000 2.408 227 N HA 0.248 4.987 4.740 -0.001 0.000 0.280 227 N C -0.614 174.916 175.510 0.034 0.000 1.002 227 N CA -0.208 52.853 53.050 0.017 0.000 0.907 227 N CB 1.633 40.149 38.487 0.047 0.000 1.161 227 N HN 0.696 nan 8.380 nan 0.000 0.488 228 S N 2.563 118.262 115.700 -0.002 0.000 2.663 228 S HA 0.127 4.596 4.470 -0.001 0.000 0.243 228 S C 1.180 175.659 174.600 -0.201 0.000 1.009 228 S CA -0.371 57.818 58.200 -0.019 0.000 0.988 228 S CB 0.442 63.687 63.200 0.074 0.000 0.896 228 S HN 0.622 nan 8.310 nan 0.000 0.502 229 Q N 0.223 119.835 119.800 -0.312 0.000 2.212 229 Q HA 0.053 4.392 4.340 -0.001 0.000 0.199 229 Q C -0.482 174.991 176.000 -0.878 0.000 0.950 229 Q CA 0.925 56.319 55.803 -0.682 0.000 0.863 229 Q CB 0.131 28.262 28.738 -1.012 0.000 0.944 229 Q HN 0.626 nan 8.270 nan 0.000 0.465 230 Y N -0.352 119.885 120.300 -0.106 0.000 2.477 230 Y HA 0.458 5.007 4.550 -0.001 0.000 0.340 230 Y C 0.561 176.344 175.900 -0.195 0.000 0.987 230 Y CA -0.275 57.732 58.100 -0.155 0.000 1.127 230 Y CB 0.757 39.152 38.460 -0.108 0.000 1.139 230 Y HN 0.151 nan 8.280 nan 0.000 0.637 231 G N -0.047 108.631 108.800 -0.203 0.000 2.693 231 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.226 231 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.226 231 G C -1.318 173.446 174.900 -0.228 0.000 1.354 231 G CA -0.942 44.009 45.100 -0.247 0.000 0.873 231 G HN 0.175 nan 8.290 nan 0.000 0.562 232 Y N 1.336 121.592 120.300 -0.074 0.000 2.330 232 Y HA 0.658 5.207 4.550 -0.001 0.000 0.336 232 Y C 0.949 176.718 175.900 -0.219 0.000 1.036 232 Y CA -0.371 57.593 58.100 -0.226 0.000 1.125 232 Y CB 1.808 39.983 38.460 -0.474 0.000 1.194 232 Y HN 0.591 nan 8.280 nan 0.000 0.469 233 Q N 3.376 123.213 119.800 0.062 0.000 2.331 233 Q HA 0.623 4.962 4.340 -0.001 0.000 0.272 233 Q C -1.427 174.581 176.000 0.013 0.000 1.062 233 Q CA -0.724 55.093 55.803 0.023 0.000 0.806 233 Q CB 3.053 31.811 28.738 0.033 0.000 1.312 233 Q HN 0.606 nan 8.270 nan 0.000 0.431 234 I N 2.083 122.668 120.570 0.025 0.000 2.389 234 I HA 0.372 4.541 4.170 -0.001 0.000 0.288 234 I C -0.629 175.496 176.117 0.013 0.000 0.999 234 I CA -0.989 60.340 61.300 0.047 0.000 1.129 234 I CB 1.735 39.819 38.000 0.140 0.000 1.288 234 I HN 0.238 nan 8.210 nan 0.000 0.444 235 V N 5.572 125.508 119.914 0.036 0.000 2.394 235 V HA 0.584 4.703 4.120 -0.001 0.000 0.282 235 V C 0.378 176.501 176.094 0.048 0.000 1.031 235 V CA -0.509 61.781 62.300 -0.017 0.000 0.881 235 V CB 1.496 33.297 31.823 -0.037 0.000 0.982 235 V HN 0.823 nan 8.190 nan 0.000 0.451 236 A N 7.454 130.226 122.820 -0.080 0.000 2.394 236 A HA 0.762 5.081 4.320 -0.001 0.000 0.333 236 A C -2.703 174.741 177.584 -0.234 0.000 1.397 236 A CA -1.706 50.290 52.037 -0.069 0.000 0.884 236 A CB 0.499 19.460 19.000 -0.066 0.000 1.147 236 A HN 0.625 nan 8.150 nan 0.000 0.505 237 P HA 0.200 nan 4.420 nan 0.000 0.268 237 P C -0.065 177.275 177.300 0.067 0.000 1.205 237 P CA 0.134 63.197 63.100 -0.061 0.000 0.771 237 P CB 0.342 32.082 31.700 0.067 0.000 0.858 238 F N 0.912 120.802 119.950 -0.100 0.000 2.592 238 F HA 0.185 4.711 4.527 -0.001 0.000 0.280 238 F C 0.654 176.469 175.800 0.026 0.000 1.083 238 F CA 0.273 58.141 58.000 -0.220 0.000 1.365 238 F CB 0.032 38.504 39.000 -0.879 0.000 1.100 238 F HN -0.023 nan 8.300 nan 0.000 0.633 239 V N 0.850 120.837 119.914 0.121 0.000 2.577 239 V HA 0.508 4.627 4.120 -0.001 0.000 0.303 239 V C -0.062 175.946 176.094 -0.143 0.000 1.042 239 V CA -0.657 61.641 62.300 -0.004 0.000 0.872 239 V CB 1.652 33.297 31.823 -0.296 0.000 0.998 239 V HN 0.264 nan 8.190 nan 0.000 0.423 240 T N 1.336 115.825 114.554 -0.108 0.000 2.841 240 T HA 0.722 5.072 4.350 -0.001 0.000 0.276 240 T C 1.309 175.923 174.700 -0.142 0.000 1.003 240 T CA 0.073 62.096 62.100 -0.128 0.000 0.995 240 T CB 1.943 70.769 68.868 -0.071 0.000 1.260 240 T HN 0.768 nan 8.240 nan 0.000 0.581 241 A N 0.495 123.253 122.820 -0.104 0.000 1.978 241 A HA -0.025 4.295 4.320 -0.001 0.000 0.220 241 A C 2.346 179.914 177.584 -0.027 0.000 1.170 241 A CA 2.514 54.511 52.037 -0.067 0.000 0.636 241 A CB -1.960 17.019 19.000 -0.035 0.000 0.810 241 A HN 0.927 nan 8.150 nan 0.000 0.448 242 T N -0.102 114.441 114.554 -0.019 0.000 2.665 242 T HA -0.212 4.137 4.350 -0.001 0.000 0.268 242 T C 2.045 176.770 174.700 0.042 0.000 1.035 242 T CA 2.124 64.229 62.100 0.007 0.000 1.151 242 T CB -0.241 68.624 68.868 -0.004 0.000 0.862 242 T HN 0.660 nan 8.240 nan 0.000 0.438 243 Q N 0.412 120.246 119.800 0.057 0.000 2.204 243 Q HA 0.395 4.734 4.340 -0.001 0.000 0.198 243 Q C 2.511 178.648 176.000 0.228 0.000 0.946 243 Q CA 1.031 56.944 55.803 0.184 0.000 0.859 243 Q CB -0.461 28.456 28.738 0.299 0.000 0.946 243 Q HN 0.502 nan 8.270 nan 0.000 0.474 244 A N 0.417 123.245 122.820 0.013 0.000 1.930 244 A HA -0.228 4.092 4.320 -0.001 0.000 0.217 244 A C 0.894 178.559 177.584 0.136 0.000 1.175 244 A CA 1.268 53.287 52.037 -0.031 0.000 0.627 244 A CB -0.292 18.493 19.000 -0.359 0.000 0.815 244 A HN 0.433 nan 8.150 nan 0.000 0.443 245 Q N -1.046 118.807 119.800 0.087 0.000 2.059 245 Q HA -0.313 4.026 4.340 -0.001 0.000 0.424 245 Q C 0.862 176.922 176.000 0.099 0.000 0.752 245 Q CA 1.634 57.491 55.803 0.090 0.000 0.867 245 Q CB -1.248 27.552 28.738 0.104 0.000 3.364 245 Q HN 0.846 nan 8.270 nan 0.000 0.848 246 D N 0.367 120.832 120.400 0.109 0.000 2.371 246 D HA -0.093 4.547 4.640 -0.001 0.000 0.221 246 D C 1.534 177.913 176.300 0.133 0.000 0.986 246 D CA 1.663 55.724 54.000 0.102 0.000 0.899 246 D CB -0.401 40.448 40.800 0.083 0.000 0.902 246 D HN 0.653 nan 8.370 nan 0.000 0.530 247 T N -1.923 112.745 114.554 0.191 0.000 3.035 247 T HA -0.166 4.183 4.350 -0.001 0.000 0.268 247 T C 0.955 175.835 174.700 0.298 0.000 1.109 247 T CA 0.449 62.698 62.100 0.249 0.000 1.119 247 T CB -0.593 68.493 68.868 0.364 0.000 0.900 247 T HN 0.135 nan 8.240 nan 0.000 0.503 248 N N 1.418 120.250 118.700 0.220 0.000 2.681 248 N HA -0.181 4.558 4.740 -0.001 0.000 0.259 248 N C -0.683 174.967 175.510 0.233 0.000 1.066 248 N CA 0.975 54.121 53.050 0.160 0.000 0.717 248 N CB -2.004 36.563 38.487 0.134 0.000 0.885 248 N HN 0.963 nan 8.380 nan 0.000 0.547 249 Y N -2.258 118.033 120.300 -0.014 0.000 2.689 249 Y HA 0.779 5.328 4.550 -0.001 0.000 0.333 249 Y C -0.513 175.336 175.900 -0.085 0.000 1.208 249 Y CA -0.456 57.615 58.100 -0.049 0.000 1.055 249 Y CB 0.521 38.941 38.460 -0.067 0.000 1.304 249 Y HN 0.222 nan 8.280 nan 0.000 0.455 250 T N 0.537 115.006 114.554 -0.141 0.000 2.906 250 T HA 0.778 5.127 4.350 -0.001 0.000 0.295 250 T C -1.863 172.773 174.700 -0.106 0.000 1.075 250 T CA -0.677 61.280 62.100 -0.237 0.000 1.005 250 T CB 2.067 70.861 68.868 -0.122 0.000 1.136 250 T HN 1.115 nan 8.240 nan 0.000 0.498 251 L N 1.403 122.557 121.223 -0.115 0.000 2.482 251 L HA 0.825 5.164 4.340 -0.001 0.000 0.263 251 L C -0.883 175.899 176.870 -0.146 0.000 0.957 251 L CA 0.189 54.988 54.840 -0.069 0.000 0.836 251 L CB 2.075 44.169 42.059 0.058 0.000 1.324 251 L HN 1.339 nan 8.230 nan 0.000 0.406 252 S N 0.604 116.146 115.700 -0.264 0.000 2.636 252 S HA 0.780 5.249 4.470 -0.001 0.000 0.266 252 S C -0.745 173.448 174.600 -0.677 0.000 1.147 252 S CA -0.234 57.589 58.200 -0.628 0.000 0.815 252 S CB 1.269 64.262 63.200 -0.345 0.000 1.119 252 S HN 0.943 nan 8.310 nan 0.000 0.470 253 T N -0.587 113.482 114.554 -0.809 0.000 2.929 253 T HA 0.776 5.125 4.350 -0.001 0.000 0.284 253 T C -0.323 174.200 174.700 -0.295 0.000 1.014 253 T CA -0.784 61.070 62.100 -0.410 0.000 1.051 253 T CB 0.439 69.162 68.868 -0.242 0.000 1.028 253 T HN 0.667 nan 8.240 nan 0.000 0.485 254 I N 2.025 122.440 120.570 -0.258 0.000 2.418 254 I HA 0.352 4.521 4.170 -0.001 0.000 0.287 254 I C -0.115 175.865 176.117 -0.229 0.000 1.008 254 I CA -0.803 60.341 61.300 -0.260 0.000 1.104 254 I CB 2.071 39.839 38.000 -0.386 0.000 1.264 254 I HN 0.643 nan 8.210 nan 0.000 0.438 255 S N 7.135 122.731 115.700 -0.173 0.000 2.565 255 S HA 0.759 5.229 4.470 -0.001 0.000 0.290 255 S C -0.389 174.089 174.600 -0.204 0.000 1.150 255 S CA -0.690 57.342 58.200 -0.279 0.000 1.058 255 S CB 1.652 64.735 63.200 -0.195 0.000 1.032 255 S HN 0.468 nan 8.310 nan 0.000 0.510 256 M N 2.115 121.537 119.600 -0.297 0.000 2.446 256 M HA 0.376 4.855 4.480 -0.001 0.000 0.294 256 M C 0.023 176.293 176.300 -0.051 0.000 1.158 256 M CA -0.551 54.676 55.300 -0.121 0.000 0.899 256 M CB 2.394 34.956 32.600 -0.064 0.000 1.687 256 M HN 0.747 nan 8.290 nan 0.000 0.455 257 S N 0.319 115.890 115.700 -0.216 0.000 2.671 257 S HA 0.591 5.060 4.470 -0.001 0.000 0.272 257 S C 0.329 174.986 174.600 0.095 0.000 1.174 257 S CA -0.500 57.588 58.200 -0.187 0.000 1.004 257 S CB 0.669 63.410 63.200 -0.764 0.000 1.077 257 S HN 0.763 nan 8.310 nan 0.000 0.553 258 T N -1.095 113.617 114.554 0.264 0.000 2.766 258 T HA 0.367 4.716 4.350 -0.001 0.000 0.295 258 T C 0.010 174.761 174.700 0.085 0.000 1.024 258 T CA -0.532 61.696 62.100 0.214 0.000 1.018 258 T CB -0.106 68.932 68.868 0.284 0.000 1.002 258 T HN 0.608 nan 8.240 nan 0.000 0.532 259 T N 3.597 118.128 114.554 -0.039 0.000 2.728 259 T HA 0.446 4.795 4.350 -0.001 0.000 0.296 259 T C -2.243 172.256 174.700 -0.335 0.000 0.940 259 T CA -0.800 61.173 62.100 -0.211 0.000 1.013 259 T CB 0.643 69.385 68.868 -0.211 0.000 0.912 259 T HN 0.532 nan 8.240 nan 0.000 0.484 260 P HA 0.123 nan 4.420 nan 0.000 0.269 260 P C 0.893 177.943 177.300 -0.418 0.000 1.215 260 P CA -0.354 62.335 63.100 -0.684 0.000 0.780 260 P CB 0.511 31.494 31.700 -1.196 0.000 0.898 261 S N -0.463 115.051 115.700 -0.309 0.000 2.474 261 S HA -0.125 4.344 4.470 -0.001 0.000 0.235 261 S C 1.347 175.817 174.600 -0.217 0.000 0.997 261 S CA 1.408 59.474 58.200 -0.224 0.000 0.949 261 S CB -1.458 61.648 63.200 -0.155 0.000 0.766 261 S HN 0.607 nan 8.310 nan 0.000 0.517 262 T N -0.778 113.625 114.554 -0.253 0.000 3.129 262 T HA 0.313 4.662 4.350 -0.001 0.000 0.251 262 T C 0.390 174.960 174.700 -0.217 0.000 1.117 262 T CA -0.191 61.781 62.100 -0.212 0.000 1.034 262 T CB -0.254 68.493 68.868 -0.202 0.000 0.968 262 T HN 0.196 nan 8.240 nan 0.000 0.526 263 V N 2.407 122.166 119.914 -0.258 0.000 2.398 263 V HA 0.335 4.454 4.120 -0.001 0.000 0.286 263 V C 0.273 176.249 176.094 -0.197 0.000 1.026 263 V CA -0.804 61.362 62.300 -0.225 0.000 0.868 263 V CB 1.450 33.113 31.823 -0.266 0.000 0.982 263 V HN 0.322 nan 8.190 nan 0.000 0.443 264 T N 4.623 119.081 114.554 -0.160 0.000 2.834 264 T HA 0.203 4.552 4.350 -0.001 0.000 0.298 264 T C 0.189 174.777 174.700 -0.188 0.000 0.966 264 T CA -0.131 61.867 62.100 -0.169 0.000 1.141 264 T CB 0.878 69.655 68.868 -0.152 0.000 0.905 264 T HN 0.392 nan 8.240 nan 0.000 0.535 265 V N 8.459 128.235 119.914 -0.229 0.000 2.493 265 V HA 0.110 4.229 4.120 -0.001 0.000 0.292 265 V C -1.322 174.563 176.094 -0.349 0.000 1.016 265 V CA -1.219 60.922 62.300 -0.265 0.000 1.097 265 V CB -0.186 31.499 31.823 -0.229 0.000 0.947 265 V HN 0.758 nan 8.190 nan 0.000 0.479 266 P HA 0.185 nan 4.420 nan 0.000 0.274 266 P C -0.341 176.482 177.300 -0.795 0.000 1.231 266 P CA -0.240 62.364 63.100 -0.827 0.000 0.790 266 P CB 0.623 31.393 31.700 -1.550 0.000 0.951 267 T N 2.477 116.584 114.554 -0.745 0.000 2.767 267 T HA 0.319 4.668 4.350 -0.001 0.000 0.284 267 T C -0.575 173.664 174.700 -0.770 0.000 0.973 267 T CA 0.001 61.752 62.100 -0.581 0.000 0.996 267 T CB 0.195 68.859 68.868 -0.340 0.000 0.927 267 T HN 0.329 nan 8.240 nan 0.000 0.456 268 W N 1.470 122.409 121.300 -0.603 0.000 2.639 268 W HA 0.646 5.305 4.660 -0.001 0.000 0.347 268 W C 0.407 176.591 176.519 -0.559 0.000 1.067 268 W CA -0.710 56.204 57.345 -0.718 0.000 1.218 268 W CB 1.563 30.442 29.460 -0.969 0.000 1.393 268 W HN 0.479 nan 8.180 nan 0.000 0.557 269 S N 2.210 117.727 115.700 -0.305 0.000 2.603 269 S HA 0.708 5.177 4.470 -0.001 0.000 0.274 269 S C -1.658 172.692 174.600 -0.417 0.000 1.168 269 S CA -0.616 57.509 58.200 -0.125 0.000 0.963 269 S CB 0.156 63.307 63.200 -0.082 0.000 1.078 269 S HN 0.270 nan 8.310 nan 0.000 0.477 270 F N 3.786 123.895 119.950 0.265 0.000 2.576 270 F HA 0.513 5.039 4.527 -0.001 0.000 0.313 270 F C -1.707 174.182 175.800 0.148 0.000 1.078 270 F CA -1.873 56.248 58.000 0.201 0.000 0.921 270 F CB 1.703 40.835 39.000 0.220 0.000 1.232 270 F HN 0.322 nan 8.300 nan 0.000 0.459 271 P HA 0.020 nan 4.420 nan 0.000 0.217 271 P C 0.498 177.908 177.300 0.183 0.000 1.150 271 P CA 0.914 64.132 63.100 0.196 0.000 0.832 271 P CB 0.137 31.937 31.700 0.167 0.000 0.787 272 G N -0.627 108.296 108.800 0.206 0.000 2.412 272 G HA2 0.518 4.477 3.960 -0.001 0.000 0.318 272 G HA3 0.518 4.477 3.960 -0.001 0.000 0.318 272 G C -0.427 174.560 174.900 0.144 0.000 1.146 272 G CA -0.142 45.057 45.100 0.164 0.000 0.882 272 G HN 0.273 nan 8.290 nan 0.000 0.501 273 A N -0.555 122.328 122.820 0.105 0.000 2.520 273 A HA 0.469 4.788 4.320 -0.001 0.000 0.235 273 A C 0.866 178.506 177.584 0.093 0.000 1.065 273 A CA 0.615 52.655 52.037 0.004 0.000 0.764 273 A CB -0.600 18.421 19.000 0.035 0.000 1.002 273 A HN 1.957 nan 8.150 nan 0.000 0.502 274 C N -0.881 118.332 119.300 -0.146 0.000 3.236 274 C HA 1.021 5.480 4.460 -0.001 0.000 0.312 274 C C -0.142 174.656 174.990 -0.319 0.000 1.374 274 C CA -0.102 58.786 59.018 -0.217 0.000 1.455 274 C CB 0.978 28.539 27.740 -0.298 0.000 1.834 274 C HN 2.179 nan 8.230 nan 0.000 0.460 275 A N 0.504 123.050 122.820 -0.457 0.000 2.612 275 A HA 0.976 5.296 4.320 -0.001 0.000 0.293 275 A C -1.223 176.162 177.584 -0.332 0.000 1.075 275 A CA -0.415 51.423 52.037 -0.333 0.000 0.680 275 A CB 1.186 20.202 19.000 0.026 0.000 1.279 275 A HN 2.206 nan 8.150 nan 0.000 0.411 276 F N -1.001 118.767 119.950 -0.303 0.000 2.613 276 F HA 0.806 5.333 4.527 -0.001 0.000 0.310 276 F C -0.778 174.885 175.800 -0.229 0.000 1.085 276 F CA -0.705 57.142 58.000 -0.254 0.000 0.945 276 F CB 1.855 40.761 39.000 -0.157 0.000 1.298 276 F HN 0.653 nan 8.300 nan 0.000 0.455 277 Q N 2.644 122.440 119.800 -0.007 0.000 2.333 277 Q HA 0.576 4.915 4.340 -0.001 0.000 0.268 277 Q C -1.480 174.519 176.000 -0.001 0.000 1.007 277 Q CA -0.966 54.767 55.803 -0.116 0.000 0.810 277 Q CB 2.295 30.919 28.738 -0.189 0.000 1.264 277 Q HN 0.818 nan 8.270 nan 0.000 0.452 278 V N 4.687 124.607 119.914 0.010 0.000 2.599 278 V HA -0.075 4.044 4.120 -0.001 0.000 0.300 278 V C 0.807 176.878 176.094 -0.039 0.000 1.034 278 V CA 0.374 62.686 62.300 0.020 0.000 1.115 278 V CB 1.215 33.050 31.823 0.020 0.000 0.934 278 V HN 0.884 nan 8.190 nan 0.000 0.485 279 Q N 2.723 122.531 119.800 0.013 0.000 2.287 279 Q HA 0.223 4.562 4.340 -0.001 0.000 0.201 279 Q C 0.685 176.735 176.000 0.084 0.000 0.946 279 Q CA 0.638 56.482 55.803 0.068 0.000 0.868 279 Q CB 0.675 29.512 28.738 0.166 0.000 0.967 279 Q HN 0.883 nan 8.270 nan 0.000 0.516 280 E N -1.103 119.157 120.200 0.099 0.000 2.331 280 E HA 0.465 4.815 4.350 -0.001 0.000 0.275 280 E C -0.528 176.141 176.600 0.115 0.000 0.895 280 E CA 0.028 56.510 56.400 0.136 0.000 0.753 280 E CB 1.584 31.422 29.700 0.230 0.000 1.216 280 E HN 0.216 nan 8.360 nan 0.000 0.434 281 G N 2.852 111.722 108.800 0.116 0.000 2.472 281 G HA2 -0.135 3.824 3.960 -0.001 0.000 0.205 281 G HA3 -0.135 3.824 3.960 -0.001 0.000 0.205 281 G C -1.088 173.846 174.900 0.056 0.000 1.270 281 G CA -0.515 44.647 45.100 0.103 0.000 0.974 281 G HN 0.572 nan 8.290 nan 0.000 0.542 282 R N -0.918 119.605 120.500 0.039 0.000 2.531 282 R HA 0.550 4.889 4.340 -0.001 0.000 0.293 282 R C -1.231 175.066 176.300 -0.005 0.000 1.124 282 R CA -0.654 55.456 56.100 0.018 0.000 0.945 282 R CB 2.227 32.536 30.300 0.015 0.000 1.195 282 R HN 0.530 nan 8.270 nan 0.000 0.433 283 V N 3.607 123.516 119.914 -0.008 0.000 2.487 283 V HA 0.381 4.501 4.120 -0.001 0.000 0.298 283 V C -0.028 176.020 176.094 -0.077 0.000 1.028 283 V CA -0.901 61.379 62.300 -0.033 0.000 0.860 283 V CB 2.290 34.130 31.823 0.027 0.000 0.991 283 V HN 0.404 nan 8.190 nan 0.000 0.427 284 V N 5.413 125.143 119.914 -0.306 0.000 2.439 284 V HA 0.491 4.610 4.120 -0.001 0.000 0.282 284 V C -0.008 175.994 176.094 -0.153 0.000 1.039 284 V CA -0.402 61.685 62.300 -0.356 0.000 0.913 284 V CB 1.699 33.026 31.823 -0.826 0.000 0.983 284 V HN 0.602 nan 8.190 nan 0.000 0.460 285 V N 5.110 125.045 119.914 0.035 0.000 2.628 285 V HA 0.585 4.705 4.120 -0.001 0.000 0.306 285 V C -0.561 175.620 176.094 0.146 0.000 1.045 285 V CA -0.317 62.095 62.300 0.187 0.000 0.905 285 V CB 1.946 33.911 31.823 0.236 0.000 0.997 285 V HN 1.002 nan 8.190 nan 0.000 0.436 286 Q N 5.300 125.232 119.800 0.220 0.000 2.290 286 Q HA 0.615 4.954 4.340 -0.001 0.000 0.269 286 Q C -1.815 174.333 176.000 0.246 0.000 1.016 286 Q CA -0.474 55.448 55.803 0.199 0.000 0.754 286 Q CB 1.782 30.630 28.738 0.183 0.000 1.247 286 Q HN 0.779 nan 8.270 nan 0.000 0.451 287 I N 3.602 124.302 120.570 0.216 0.000 2.447 287 I HA 0.552 4.722 4.170 -0.001 0.000 0.287 287 I C 0.829 177.110 176.117 0.274 0.000 1.023 287 I CA -0.411 61.024 61.300 0.226 0.000 1.083 287 I CB 1.715 39.763 38.000 0.080 0.000 1.245 287 I HN 0.937 nan 8.210 nan 0.000 0.434 288 G N 5.416 114.366 108.800 0.250 0.000 2.611 288 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.301 288 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.301 288 G C 0.332 175.348 174.900 0.193 0.000 1.233 288 G CA 0.485 45.725 45.100 0.233 0.000 0.993 288 G HN 0.667 nan 8.290 nan 0.000 0.553 289 D N 0.338 120.828 120.400 0.151 0.000 2.340 289 D HA 0.237 4.876 4.640 -0.001 0.000 0.217 289 D C 0.297 176.591 176.300 -0.011 0.000 1.081 289 D CA 0.231 54.247 54.000 0.027 0.000 0.842 289 D CB 0.170 40.930 40.800 -0.067 0.000 0.934 289 D HN 0.300 nan 8.370 nan 0.000 0.511 290 Y N 1.258 121.599 120.300 0.068 0.000 2.300 290 Y HA 0.350 4.900 4.550 -0.001 0.000 0.328 290 Y C 1.056 176.994 175.900 0.062 0.000 1.270 290 Y CA -0.893 57.247 58.100 0.065 0.000 1.352 290 Y CB 0.615 39.118 38.460 0.072 0.000 1.286 290 Y HN -0.169 nan 8.280 nan 0.000 0.536 291 A N 1.539 124.493 122.820 0.224 0.000 2.462 291 A HA 0.508 4.827 4.320 -0.001 0.000 0.243 291 A C 0.171 177.842 177.584 0.145 0.000 1.076 291 A CA -0.189 51.937 52.037 0.148 0.000 0.773 291 A CB -0.500 18.568 19.000 0.113 0.000 1.010 291 A HN 0.871 nan 8.150 nan 0.000 0.493 292 A N 2.099 124.989 122.820 0.117 0.000 2.483 292 A HA 0.533 4.852 4.320 -0.001 0.000 0.238 292 A C 0.538 178.165 177.584 0.073 0.000 1.070 292 A CA 0.558 52.657 52.037 0.102 0.000 0.770 292 A CB -0.108 18.957 19.000 0.109 0.000 1.008 292 A HN 0.935 nan 8.150 nan 0.000 0.497 293 T N 1.525 116.106 114.554 0.045 0.000 2.916 293 T HA 0.381 4.731 4.350 -0.001 0.000 0.298 293 T C -0.696 174.001 174.700 -0.005 0.000 1.031 293 T CA -0.486 61.628 62.100 0.024 0.000 0.993 293 T CB 1.425 70.303 68.868 0.017 0.000 1.045 293 T HN 0.739 nan 8.240 nan 0.000 0.454 294 E N 2.594 122.789 120.200 -0.008 0.000 2.200 294 E HA 0.454 4.804 4.350 -0.001 0.000 0.283 294 E C -1.107 175.486 176.600 -0.011 0.000 1.015 294 E CA -0.643 55.743 56.400 -0.024 0.000 0.819 294 E CB 0.564 30.254 29.700 -0.017 0.000 1.081 294 E HN 0.287 nan 8.360 nan 0.000 0.397 295 L N 3.347 124.567 121.223 -0.006 0.000 2.322 295 L HA 0.559 4.898 4.340 -0.001 0.000 0.279 295 L C 0.654 177.524 176.870 0.001 0.000 1.036 295 L CA -0.007 54.828 54.840 -0.009 0.000 0.807 295 L CB 1.858 43.917 42.059 0.001 0.000 1.226 295 L HN 0.660 nan 8.230 nan 0.000 0.433 296 G N -0.205 108.589 108.800 -0.010 0.000 3.209 296 G HA2 0.532 4.491 3.960 -0.001 0.000 0.236 296 G HA3 0.532 4.491 3.960 -0.001 0.000 0.236 296 G C -0.849 174.030 174.900 -0.035 0.000 1.329 296 G CA -0.343 44.757 45.100 0.000 0.000 1.015 296 G HN 0.612 nan 8.290 nan 0.000 0.571 297 S N -1.066 114.621 115.700 -0.022 0.000 2.537 297 S HA 0.408 4.877 4.470 -0.001 0.000 0.286 297 S C 1.418 175.830 174.600 -0.314 0.000 1.299 297 S CA 0.744 58.889 58.200 -0.092 0.000 1.067 297 S CB 0.779 63.970 63.200 -0.015 0.000 0.864 297 S HN 2.489 nan 8.310 nan 0.000 0.494 298 G N 1.991 110.487 108.800 -0.507 0.000 2.212 298 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.266 298 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.266 298 G C -0.219 174.284 174.900 -0.661 0.000 0.978 298 G CA 0.289 44.781 45.100 -1.014 0.000 0.632 298 G HN 0.797 nan 8.290 nan 0.000 0.537 299 D N 0.093 120.275 120.400 -0.364 0.000 2.399 299 D HA 0.460 5.099 4.640 -0.001 0.000 0.241 299 D C 0.441 176.532 176.300 -0.349 0.000 1.133 299 D CA 0.262 54.091 54.000 -0.285 0.000 0.890 299 D CB 1.732 42.439 40.800 -0.156 0.000 1.201 299 D HN 0.197 nan 8.370 nan 0.000 0.432 300 V N 0.973 120.659 119.914 -0.380 0.000 2.604 300 V HA 0.657 4.776 4.120 -0.001 0.000 0.305 300 V C -0.059 175.745 176.094 -0.482 0.000 1.043 300 V CA -0.860 61.182 62.300 -0.430 0.000 0.888 300 V CB 1.781 33.385 31.823 -0.365 0.000 0.995 300 V HN 0.684 nan 8.190 nan 0.000 0.429 301 A N 4.352 126.707 122.820 -0.774 0.000 2.330 301 A HA 0.885 5.204 4.320 -0.001 0.000 0.327 301 A C -1.310 175.855 177.584 -0.698 0.000 1.155 301 A CA -0.406 51.150 52.037 -0.801 0.000 0.803 301 A CB 1.069 19.385 19.000 -1.141 0.000 1.208 301 A HN 0.802 nan 8.150 nan 0.000 0.477 302 F N 2.376 121.834 119.950 -0.821 0.000 2.507 302 F HA 0.748 5.275 4.527 -0.001 0.000 0.325 302 F C -1.246 174.259 175.800 -0.492 0.000 1.116 302 F CA -1.077 56.506 58.000 -0.695 0.000 0.930 302 F CB 1.455 39.826 39.000 -1.047 0.000 1.146 302 F HN 0.350 nan 8.300 nan 0.000 0.447 303 I N 7.951 127.722 120.570 -1.332 0.000 2.439 303 I HA 0.392 4.561 4.170 -0.001 0.000 0.283 303 I C -2.421 173.121 176.117 -0.959 0.000 1.023 303 I CA -2.168 58.601 61.300 -0.885 0.000 1.100 303 I CB 1.609 39.152 38.000 -0.761 0.000 1.238 303 I HN 0.419 nan 8.210 nan 0.000 0.445 304 P HA 0.110 nan 4.420 nan 0.000 0.269 304 P C 0.386 177.637 177.300 -0.081 0.000 1.209 304 P CA -0.241 62.729 63.100 -0.217 0.000 0.776 304 P CB 0.527 32.264 31.700 0.061 0.000 0.876 305 G N 1.399 110.205 108.800 0.010 0.000 2.321 305 G HA2 0.274 4.233 3.960 -0.001 0.000 0.237 305 G HA3 0.274 4.233 3.960 -0.001 0.000 0.237 305 G C 1.098 176.067 174.900 0.115 0.000 1.282 305 G CA 0.327 45.484 45.100 0.096 0.000 0.886 305 G HN 0.884 nan 8.290 nan 0.000 0.528 306 G N 0.101 108.990 108.800 0.148 0.000 2.205 306 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.261 306 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.261 306 G C 0.387 175.361 174.900 0.124 0.000 0.980 306 G CA 0.413 45.587 45.100 0.122 0.000 0.632 306 G HN 1.282 nan 8.290 nan 0.000 0.533 307 V N 1.407 121.410 119.914 0.149 0.000 2.465 307 V HA 0.393 4.512 4.120 -0.001 0.000 0.279 307 V C 0.718 176.963 176.094 0.251 0.000 1.045 307 V CA -0.586 61.812 62.300 0.164 0.000 0.938 307 V CB 1.603 33.508 31.823 0.136 0.000 0.986 307 V HN 0.402 nan 8.190 nan 0.000 0.467 308 E N 4.192 124.512 120.200 0.200 0.000 2.373 308 E HA 0.450 4.799 4.350 -0.001 0.000 0.267 308 E C -0.925 175.878 176.600 0.337 0.000 1.032 308 E CA 0.011 56.528 56.400 0.195 0.000 0.889 308 E CB 0.883 30.626 29.700 0.072 0.000 0.984 308 E HN 0.560 nan 8.360 nan 0.000 0.425 309 F N -0.433 119.613 119.950 0.159 0.000 2.626 309 F HA 0.643 5.169 4.527 -0.001 0.000 0.311 309 F C -1.107 174.841 175.800 0.247 0.000 1.088 309 F CA -1.276 56.846 58.000 0.203 0.000 0.949 309 F CB 1.277 40.417 39.000 0.233 0.000 1.322 309 F HN 0.074 nan 8.300 nan 0.000 0.461 310 K N 1.718 122.315 120.400 0.328 0.000 2.422 310 K HA 0.596 4.916 4.320 -0.001 0.000 0.251 310 K C -1.968 174.874 176.600 0.404 0.000 0.933 310 K CA -0.945 55.465 56.287 0.204 0.000 0.798 310 K CB 2.784 35.343 32.500 0.098 0.000 1.238 310 K HN 0.818 nan 8.250 nan 0.000 0.428 311 Y N -0.132 120.329 120.300 0.268 0.000 2.562 311 Y HA 0.689 5.238 4.550 -0.001 0.000 0.345 311 Y C -1.414 174.602 175.900 0.193 0.000 1.045 311 Y CA -1.350 56.863 58.100 0.188 0.000 1.028 311 Y CB 1.149 39.712 38.460 0.171 0.000 1.297 311 Y HN 0.655 nan 8.280 nan 0.000 0.463 312 Y N -0.705 119.640 120.300 0.074 0.000 2.656 312 Y HA 0.704 5.253 4.550 -0.001 0.000 0.334 312 Y C -1.300 174.637 175.900 0.061 0.000 1.179 312 Y CA -1.504 56.582 58.100 -0.023 0.000 1.050 312 Y CB 1.294 39.705 38.460 -0.081 0.000 1.308 312 Y HN 0.767 nan 8.280 nan 0.000 0.456 313 S N 0.923 116.748 115.700 0.209 0.000 2.457 313 S HA 0.231 4.700 4.470 -0.001 0.000 0.289 313 S C 0.550 175.262 174.600 0.187 0.000 1.163 313 S CA -0.272 57.997 58.200 0.115 0.000 1.078 313 S CB 1.127 64.381 63.200 0.090 0.000 0.987 313 S HN 0.833 nan 8.310 nan 0.000 0.482 314 E N 4.601 124.855 120.200 0.089 0.000 2.122 314 E HA 0.266 4.615 4.350 -0.001 0.000 0.190 314 E C 0.751 177.339 176.600 -0.020 0.000 0.977 314 E CA 0.769 57.218 56.400 0.082 0.000 0.820 314 E CB -0.101 29.625 29.700 0.043 0.000 0.770 314 E HN 0.762 nan 8.360 nan 0.000 0.462 315 A N -0.456 122.365 122.820 0.002 0.000 2.366 315 A HA 0.122 4.441 4.320 -0.001 0.000 0.249 315 A C 0.115 177.744 177.584 0.076 0.000 1.084 315 A CA -0.210 51.823 52.037 -0.007 0.000 0.794 315 A CB -0.106 18.946 19.000 0.087 0.000 1.034 315 A HN 0.329 nan 8.150 nan 0.000 0.491 316 Y N -0.334 120.104 120.300 0.230 0.000 2.421 316 Y HA 0.070 4.620 4.550 -0.001 0.000 0.292 316 Y C 0.422 176.592 175.900 0.451 0.000 1.136 316 Y CA 1.484 59.764 58.100 0.300 0.000 1.255 316 Y CB -0.209 38.403 38.460 0.253 0.000 0.991 316 Y HN 0.511 nan 8.280 nan 0.000 0.552 317 F N -0.780 119.382 119.950 0.352 0.000 2.588 317 F HA 0.595 5.121 4.527 -0.001 0.000 0.314 317 F C -0.854 175.066 175.800 0.200 0.000 1.134 317 F CA -1.036 57.159 58.000 0.325 0.000 0.961 317 F CB 1.237 40.388 39.000 0.251 0.000 1.239 317 F HN -0.402 nan 8.300 nan 0.000 0.448 318 S N 4.921 120.449 115.700 -0.287 0.000 2.570 318 S HA 0.619 5.088 4.470 -0.001 0.000 0.286 318 S C -1.555 172.750 174.600 -0.491 0.000 1.099 318 S CA -0.953 57.119 58.200 -0.212 0.000 0.913 318 S CB 2.205 65.351 63.200 -0.091 0.000 1.085 318 S HN 0.665 nan 8.310 nan 0.000 0.480 319 K N 1.689 121.971 120.400 -0.197 0.000 2.443 319 K HA 0.687 5.006 4.320 -0.001 0.000 0.252 319 K C -1.274 175.274 176.600 -0.086 0.000 0.933 319 K CA -0.684 55.510 56.287 -0.156 0.000 0.792 319 K CB 1.444 33.971 32.500 0.044 0.000 1.185 319 K HN 0.551 nan 8.250 nan 0.000 0.425 320 V N 1.646 121.471 119.914 -0.149 0.000 2.864 320 V HA 0.613 4.732 4.120 -0.001 0.000 0.314 320 V C -1.144 174.868 176.094 -0.137 0.000 1.073 320 V CA -1.194 61.034 62.300 -0.121 0.000 0.956 320 V CB 1.608 33.300 31.823 -0.218 0.000 1.023 320 V HN 0.729 nan 8.190 nan 0.000 0.435 321 L N 4.098 125.239 121.223 -0.138 0.000 2.276 321 L HA 0.677 5.016 4.340 -0.001 0.000 0.286 321 L C -0.861 175.943 176.870 -0.110 0.000 1.061 321 L CA -0.069 54.631 54.840 -0.233 0.000 0.807 321 L CB 0.739 42.547 42.059 -0.418 0.000 1.177 321 L HN 0.801 nan 8.230 nan 0.000 0.429 322 F N 5.837 125.615 119.950 -0.287 0.000 2.529 322 F HA 0.673 5.199 4.527 -0.001 0.000 0.320 322 F C -1.297 174.330 175.800 -0.289 0.000 1.118 322 F CA -0.675 57.165 58.000 -0.267 0.000 0.915 322 F CB 1.726 40.525 39.000 -0.335 0.000 1.161 322 F HN 0.315 nan 8.300 nan 0.000 0.445 323 V N 5.329 124.497 119.914 -1.243 0.000 2.735 323 V HA 0.811 4.930 4.120 -0.001 0.000 0.310 323 V C -1.412 173.881 176.094 -1.336 0.000 1.061 323 V CA -0.141 61.522 62.300 -1.062 0.000 0.913 323 V CB 2.023 33.271 31.823 -0.957 0.000 1.005 323 V HN 0.915 nan 8.190 nan 0.000 0.428 324 S N 4.090 119.354 115.700 -0.726 0.000 2.548 324 S HA 0.538 5.007 4.470 -0.001 0.000 0.276 324 S C -0.719 173.865 174.600 -0.027 0.000 1.129 324 S CA -0.188 57.795 58.200 -0.362 0.000 0.931 324 S CB 1.865 64.976 63.200 -0.147 0.000 1.068 324 S HN 1.252 nan 8.310 nan 0.000 0.480 325 S N 3.200 119.000 115.700 0.167 0.000 2.499 325 S HA 0.702 5.171 4.470 -0.001 0.000 0.275 325 S C 0.476 175.167 174.600 0.151 0.000 1.257 325 S CA 0.891 59.230 58.200 0.233 0.000 1.050 325 S CB -0.429 62.941 63.200 0.283 0.000 0.937 325 S HN 2.023 nan 8.310 nan 0.000 0.490 326 G N 2.804 111.688 108.800 0.141 0.000 2.423 326 G HA2 -0.070 3.889 3.960 -0.001 0.000 0.684 326 G HA3 -0.070 3.889 3.960 -0.001 0.000 0.684 326 G C 0.256 175.191 174.900 0.059 0.000 1.309 326 G CA -0.052 45.110 45.100 0.104 0.000 0.950 326 G HN 1.452 nan 8.290 nan 0.000 0.587 327 S N -1.651 114.076 115.700 0.045 0.000 2.535 327 S HA 0.311 4.780 4.470 -0.001 0.000 0.214 327 S C 0.432 175.027 174.600 -0.008 0.000 0.980 327 S CA 1.077 59.281 58.200 0.006 0.000 0.907 327 S CB 0.472 63.678 63.200 0.011 0.000 0.790 327 S HN 0.526 nan 8.310 nan 0.000 0.510 328 D N 1.556 121.967 120.400 0.018 0.000 2.895 328 D HA 0.297 4.937 4.640 -0.001 0.000 0.350 328 D C 0.597 176.886 176.300 -0.018 0.000 1.389 328 D CA -0.113 53.901 54.000 0.024 0.000 0.812 328 D CB 0.807 41.661 40.800 0.090 0.000 1.164 328 D HN 0.441 nan 8.370 nan 0.000 0.455 329 G N 0.444 109.132 108.800 -0.186 0.000 2.516 329 G HA2 0.168 4.127 3.960 -0.001 0.000 0.276 329 G HA3 0.168 4.127 3.960 -0.001 0.000 0.276 329 G C 1.178 175.520 174.900 -0.930 0.000 1.390 329 G CA -0.448 44.259 45.100 -0.655 0.000 1.050 329 G HN 0.177 nan 8.290 nan 0.000 0.519 330 L N 0.143 120.568 121.223 -1.331 0.000 2.013 330 L HA -0.140 4.199 4.340 -0.001 0.000 0.212 330 L C 2.578 178.961 176.870 -0.812 0.000 1.073 330 L CA 3.090 57.239 54.840 -1.150 0.000 0.753 330 L CB -0.632 40.783 42.059 -1.072 0.000 0.890 330 L HN 0.701 nan 8.230 nan 0.000 0.432 331 D N -1.438 118.483 120.400 -0.798 0.000 2.097 331 D HA -0.280 4.359 4.640 -0.001 0.000 0.197 331 D C 2.040 178.140 176.300 -0.333 0.000 0.984 331 D CA 1.454 55.112 54.000 -0.571 0.000 0.826 331 D CB -0.648 39.880 40.800 -0.453 0.000 0.973 331 D HN 0.462 nan 8.370 nan 0.000 0.460 332 Q N 0.669 120.311 119.800 -0.263 0.000 2.124 332 Q HA -0.143 4.196 4.340 -0.001 0.000 0.202 332 Q C 1.951 177.861 176.000 -0.151 0.000 0.977 332 Q CA 1.457 57.145 55.803 -0.192 0.000 0.850 332 Q CB -0.576 28.079 28.738 -0.139 0.000 0.901 332 Q HN 0.339 nan 8.270 nan 0.000 0.429 333 N N -0.274 118.340 118.700 -0.143 0.000 2.084 333 N HA -0.152 4.587 4.740 -0.001 0.000 0.190 333 N C 1.684 177.190 175.510 -0.006 0.000 1.030 333 N CA 1.442 54.486 53.050 -0.009 0.000 0.849 333 N CB -0.165 38.383 38.487 0.101 0.000 1.012 333 N HN 0.366 nan 8.380 nan 0.000 0.423 334 L N 0.427 121.589 121.223 -0.103 0.000 2.093 334 L HA -0.114 4.225 4.340 -0.001 0.000 0.208 334 L C 2.536 179.379 176.870 -0.045 0.000 1.085 334 L CA 0.618 55.435 54.840 -0.037 0.000 0.755 334 L CB -0.396 41.599 42.059 -0.106 0.000 0.904 334 L HN -0.019 nan 8.230 nan 0.000 0.435 335 V N 0.240 120.077 119.914 -0.128 0.000 2.255 335 V HA -0.294 3.825 4.120 -0.001 0.000 0.247 335 V C 2.216 178.215 176.094 -0.158 0.000 1.051 335 V CA 1.980 64.153 62.300 -0.210 0.000 1.018 335 V CB -0.685 30.871 31.823 -0.445 0.000 0.641 335 V HN 0.499 nan 8.190 nan 0.000 0.445 336 N N 0.924 119.554 118.700 -0.117 0.000 2.205 336 N HA -0.110 4.629 4.740 -0.001 0.000 0.186 336 N C 1.687 177.194 175.510 -0.005 0.000 1.015 336 N CA 1.585 54.600 53.050 -0.058 0.000 0.862 336 N CB -0.555 37.916 38.487 -0.027 0.000 0.986 336 N HN 0.546 nan 8.380 nan 0.000 0.429 337 G N -0.933 107.880 108.800 0.021 0.000 3.088 337 G HA2 0.310 4.269 3.960 -0.001 0.000 0.212 337 G HA3 0.310 4.269 3.960 -0.001 0.000 0.212 337 G C 0.657 175.571 174.900 0.025 0.000 1.173 337 G CA 0.370 45.491 45.100 0.035 0.000 0.779 337 G HN 0.419 nan 8.290 nan 0.000 0.540 338 G N -0.232 108.589 108.800 0.035 0.000 3.119 338 G HA2 0.663 4.622 3.960 -0.001 0.000 0.206 338 G HA3 0.663 4.622 3.960 -0.001 0.000 0.206 338 G C -0.785 174.182 174.900 0.111 0.000 1.313 338 G CA -0.605 44.533 45.100 0.064 0.000 1.010 338 G HN 0.381 nan 8.290 nan 0.000 0.578 339 E N -0.743 119.560 120.200 0.172 0.000 2.408 339 E HA 0.391 4.741 4.350 -0.001 0.000 0.275 339 E C -1.226 175.551 176.600 0.295 0.000 0.935 339 E CA -0.745 55.782 56.400 0.211 0.000 0.775 339 E CB 1.967 31.759 29.700 0.152 0.000 1.277 339 E HN 0.375 nan 8.360 nan 0.000 0.455 340 E N 1.170 121.521 120.200 0.251 0.000 2.415 340 E HA 0.033 4.382 4.350 -0.001 0.000 0.262 340 E C -1.146 175.556 176.600 0.170 0.000 1.038 340 E CA 0.215 56.650 56.400 0.058 0.000 0.921 340 E CB 0.839 30.548 29.700 0.015 0.000 0.950 340 E HN 0.382 nan 8.360 nan 0.000 0.438 341 W N 1.919 123.100 121.300 -0.198 0.000 3.259 341 W HA 0.174 4.833 4.660 -0.001 0.000 0.331 341 W C -0.758 175.677 176.519 -0.141 0.000 1.144 341 W CA -0.511 56.760 57.345 -0.124 0.000 1.227 341 W CB 1.911 31.320 29.460 -0.083 0.000 1.371 341 W HN 0.356 nan 8.180 nan 0.000 0.491 342 S N 2.827 118.111 115.700 -0.694 0.000 2.572 342 S HA 0.078 4.547 4.470 -0.001 0.000 0.228 342 S C 0.078 174.346 174.600 -0.553 0.000 0.963 342 S CA 0.133 58.029 58.200 -0.506 0.000 0.939 342 S CB 0.337 63.289 63.200 -0.413 0.000 0.804 342 S HN 0.325 nan 8.310 nan 0.000 0.480 343 S N 0.395 115.657 115.700 -0.729 0.000 2.570 343 S HA 0.414 4.883 4.470 -0.001 0.000 0.286 343 S C 0.939 175.527 174.600 -0.020 0.000 1.099 343 S CA -0.699 57.272 58.200 -0.381 0.000 0.913 343 S CB 1.569 64.522 63.200 -0.411 0.000 1.085 343 S HN 0.118 nan 8.310 nan 0.000 0.480 344 V N 1.100 120.991 119.914 -0.039 0.000 3.306 344 V HA 0.321 4.440 4.120 -0.001 0.000 0.264 344 V C 0.679 176.850 176.094 0.128 0.000 1.149 344 V CA 0.513 62.853 62.300 0.066 0.000 1.143 344 V CB -0.427 31.381 31.823 -0.025 0.000 0.767 344 V HN 0.502 nan 8.190 nan 0.000 0.476 345 S N 1.122 116.854 115.700 0.054 0.000 2.565 345 S HA 0.757 5.226 4.470 -0.001 0.000 0.290 345 S C -0.393 174.296 174.600 0.149 0.000 1.150 345 S CA -0.532 57.626 58.200 -0.071 0.000 1.058 345 S CB 1.202 64.269 63.200 -0.223 0.000 1.032 345 S HN 0.533 nan 8.310 nan 0.000 0.510 346 F N 0.744 120.766 119.950 0.120 0.000 2.380 346 F HA 0.728 5.254 4.527 -0.001 0.000 0.319 346 F C -2.568 173.088 175.800 -0.240 0.000 1.113 346 F CA -3.098 54.790 58.000 -0.187 0.000 1.056 346 F CB -1.536 37.260 39.000 -0.340 0.000 1.289 346 F HN 0.241 nan 8.300 nan 0.000 0.515 347 P HA 0.162 nan 4.420 nan 0.000 0.267 347 P C -0.028 177.249 177.300 -0.039 0.000 1.200 347 P CA 0.184 63.195 63.100 -0.149 0.000 0.772 347 P CB 0.817 32.342 31.700 -0.292 0.000 0.855 348 A N 1.879 124.674 122.820 -0.042 0.000 2.119 348 A HA -0.000 4.319 4.320 -0.001 0.000 0.216 348 A C 0.488 177.993 177.584 -0.133 0.000 1.152 348 A CA 1.003 52.992 52.037 -0.079 0.000 0.708 348 A CB -0.315 18.641 19.000 -0.073 0.000 0.805 348 A HN 0.500 nan 8.150 nan 0.000 0.460 349 D N -2.065 118.287 120.400 -0.080 0.000 2.342 349 D HA 0.362 5.001 4.640 -0.001 0.000 0.243 349 D C -0.581 175.722 176.300 0.005 0.000 1.019 349 D CA -0.448 53.499 54.000 -0.087 0.000 0.864 349 D CB 0.826 41.638 40.800 0.020 0.000 1.315 349 D HN 0.384 nan 8.370 nan 0.000 0.468 350 W N 0.000 121.384 121.300 0.139 0.000 2.388 350 W HA 0.000 4.659 4.660 -0.001 0.000 0.303 350 W CA 0.000 57.358 57.345 0.022 0.000 1.226 350 W CB 0.000 29.416 29.460 -0.073 0.000 1.126 350 W HN 0.000 nan 8.180 nan 0.000 0.535