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 2z3b_1_G DATA FIRST_RESID 1 DATA SEQUENCE SSFHATTIFA VQHKGRSAMS GDGQVTFGQA VVMKHTARKV RKLFNGKVLA DATA SEQUENCE GFAGSVADAF TLFEKFEAKL EEYNGNLKRA AVELAKEWRS DKVLRKLEAM DATA SEQUENCE LIVMNQDTLL LVSGTGEVIE PDDGILAIGS GGNYALAAGR ALKKHAGESM DATA SEQUENCE SASEIARAAL ETAGEICVYT NDQIILEELE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.571 174.600 -0.048 0.000 1.055 1 S CA 0.000 58.221 58.200 0.035 0.000 1.107 1 S CB 0.000 63.296 63.200 0.161 0.000 0.593 2 S N -0.096 115.584 115.700 -0.033 0.000 2.402 2 S HA 0.055 4.525 4.470 0.001 0.000 0.233 2 S C 0.314 174.744 174.600 -0.282 0.000 1.030 2 S CA 1.454 59.523 58.200 -0.217 0.000 1.003 2 S CB -0.763 62.359 63.200 -0.131 0.000 0.813 2 S HN 0.499 nan 8.310 nan 0.000 0.477 3 F N 1.964 121.933 119.950 0.032 0.000 2.420 3 F HA 0.259 4.786 4.527 0.001 0.000 0.352 3 F C 1.132 176.870 175.800 -0.103 0.000 1.108 3 F CA -0.699 57.329 58.000 0.047 0.000 1.162 3 F CB 0.430 39.478 39.000 0.080 0.000 1.118 3 F HN 0.123 nan 8.300 nan 0.000 0.510 4 H N 2.249 121.372 119.070 0.088 0.000 2.683 4 H HA 0.359 4.915 4.556 0.001 0.000 0.339 4 H C 0.243 175.567 175.328 -0.006 0.000 1.081 4 H CA -0.519 55.499 56.048 -0.051 0.000 1.432 4 H CB 1.036 30.675 29.762 -0.205 0.000 1.462 4 H HN 0.780 nan 8.280 nan 0.000 0.557 5 A N 3.194 126.038 122.820 0.040 0.000 2.507 5 A HA 0.102 4.422 4.320 0.001 0.000 0.235 5 A C 1.207 178.804 177.584 0.022 0.000 1.070 5 A CA 0.140 52.163 52.037 -0.025 0.000 0.768 5 A CB 0.005 18.952 19.000 -0.087 0.000 1.011 5 A HN 0.849 nan 8.150 nan 0.000 0.502 6 T N -0.671 113.880 114.554 -0.005 0.000 3.051 6 T HA 0.539 4.889 4.350 0.001 0.000 0.356 6 T C 0.234 174.956 174.700 0.036 0.000 1.204 6 T CA 0.321 62.440 62.100 0.031 0.000 0.990 6 T CB 0.159 69.042 68.868 0.025 0.000 1.628 6 T HN 0.647 nan 8.240 nan 0.000 0.550 7 T N 0.731 115.319 114.554 0.057 0.000 2.881 7 T HA 0.665 5.016 4.350 0.001 0.000 0.290 7 T C -0.763 173.990 174.700 0.089 0.000 1.000 7 T CA -0.544 61.602 62.100 0.077 0.000 0.978 7 T CB 0.602 69.531 68.868 0.101 0.000 0.997 7 T HN 0.571 nan 8.240 nan 0.000 0.443 8 I N 2.840 123.471 120.570 0.102 0.000 2.686 8 I HA 0.669 4.840 4.170 0.001 0.000 0.295 8 I C -1.416 174.812 176.117 0.186 0.000 1.114 8 I CA -1.096 60.280 61.300 0.127 0.000 1.038 8 I CB 2.502 40.551 38.000 0.083 0.000 1.238 8 I HN 0.623 nan 8.210 nan 0.000 0.420 9 F N 4.754 124.722 119.950 0.030 0.000 2.588 9 F HA 0.820 5.347 4.527 0.001 0.000 0.314 9 F C -1.174 174.643 175.800 0.028 0.000 1.134 9 F CA -0.253 57.762 58.000 0.026 0.000 0.961 9 F CB 1.524 40.540 39.000 0.027 0.000 1.239 9 F HN 0.518 nan 8.300 nan 0.000 0.448 10 A N 4.745 127.207 122.820 -0.596 0.000 2.435 10 A HA 0.890 5.210 4.320 0.001 0.000 0.304 10 A C -1.982 175.277 177.584 -0.541 0.000 1.064 10 A CA -0.789 51.043 52.037 -0.342 0.000 0.727 10 A CB 1.960 20.860 19.000 -0.167 0.000 1.284 10 A HN 1.282 nan 8.150 nan 0.000 0.415 11 V N 1.613 121.419 119.914 -0.181 0.000 2.852 11 V HA 0.452 4.572 4.120 0.001 0.000 0.300 11 V C -1.534 174.579 176.094 0.031 0.000 1.205 11 V CA -0.415 61.835 62.300 -0.083 0.000 0.940 11 V CB 2.110 33.985 31.823 0.088 0.000 1.047 11 V HN 1.010 nan 8.190 nan 0.000 0.429 12 Q N 4.552 124.376 119.800 0.040 0.000 2.307 12 Q HA 0.575 4.915 4.340 0.001 0.000 0.262 12 Q C -1.395 174.699 176.000 0.156 0.000 0.961 12 Q CA -0.532 55.318 55.803 0.078 0.000 0.882 12 Q CB 1.931 30.695 28.738 0.042 0.000 1.264 12 Q HN 0.790 nan 8.270 nan 0.000 0.446 13 H N 2.518 121.605 119.070 0.028 0.000 3.198 13 H HA 0.179 4.735 4.556 0.000 0.000 0.317 13 H C -1.370 173.974 175.328 0.027 0.000 1.178 13 H CA -0.561 55.505 56.048 0.031 0.000 1.609 13 H CB 0.196 29.986 29.762 0.046 0.000 1.819 13 H HN 0.647 nan 8.280 nan 0.000 0.533 14 K N 3.632 123.874 120.400 -0.263 0.000 3.241 14 K HA -0.135 4.185 4.320 0.001 0.000 0.270 14 K C 0.789 177.340 176.600 -0.082 0.000 1.118 14 K CA 0.715 56.870 56.287 -0.219 0.000 0.792 14 K CB -1.617 30.703 32.500 -0.299 0.000 1.283 14 K HN 1.145 nan 8.250 nan 0.000 0.480 15 G N 0.005 108.781 108.800 -0.040 0.000 2.187 15 G HA2 -0.354 3.606 3.960 0.001 0.000 0.261 15 G HA3 -0.354 3.606 3.960 0.001 0.000 0.261 15 G C -0.129 174.776 174.900 0.009 0.000 1.000 15 G CA 0.703 45.797 45.100 -0.010 0.000 0.718 15 G HN 0.247 nan 8.290 nan 0.000 0.519 16 R N -0.300 120.214 120.500 0.023 0.000 2.711 16 R HA 0.783 5.123 4.340 0.001 0.000 0.284 16 R C -0.583 175.755 176.300 0.064 0.000 0.968 16 R CA -0.635 55.493 56.100 0.046 0.000 0.924 16 R CB 1.844 32.181 30.300 0.061 0.000 1.162 16 R HN 0.144 nan 8.270 nan 0.000 0.465 17 S N 0.243 115.980 115.700 0.061 0.000 2.557 17 S HA 0.838 5.308 4.470 0.001 0.000 0.291 17 S C -1.189 173.451 174.600 0.068 0.000 1.116 17 S CA -0.677 57.559 58.200 0.060 0.000 0.992 17 S CB 2.160 65.388 63.200 0.047 0.000 1.028 17 S HN 0.715 nan 8.310 nan 0.000 0.484 18 A N 2.794 125.661 122.820 0.078 0.000 2.549 18 A HA 0.896 5.217 4.320 0.001 0.000 0.297 18 A C -1.224 176.424 177.584 0.106 0.000 1.061 18 A CA -0.646 51.447 52.037 0.094 0.000 0.690 18 A CB 1.720 20.790 19.000 0.116 0.000 1.287 18 A HN 0.804 nan 8.150 nan 0.000 0.402 19 M N 1.932 121.597 119.600 0.109 0.000 2.324 19 M HA 0.580 5.061 4.480 0.001 0.000 0.288 19 M C -0.868 175.516 176.300 0.139 0.000 1.097 19 M CA -0.099 55.276 55.300 0.124 0.000 0.928 19 M CB 2.123 34.766 32.600 0.072 0.000 1.648 19 M HN 1.032 nan 8.290 nan 0.000 0.460 20 S N 2.635 118.449 115.700 0.190 0.000 2.536 20 S HA 1.012 5.483 4.470 0.001 0.000 0.298 20 S C -0.483 174.200 174.600 0.139 0.000 1.083 20 S CA -0.612 57.674 58.200 0.143 0.000 0.995 20 S CB 1.962 65.234 63.200 0.119 0.000 1.058 20 S HN 0.942 nan 8.310 nan 0.000 0.488 21 G N 0.785 109.645 108.800 0.100 0.000 2.658 21 G HA2 0.660 4.620 3.960 0.001 0.000 0.292 21 G HA3 0.660 4.620 3.960 0.001 0.000 0.292 21 G C -1.442 173.500 174.900 0.071 0.000 1.320 21 G CA -0.811 44.342 45.100 0.090 0.000 0.933 21 G HN 0.839 nan 8.290 nan 0.000 0.476 22 D N -1.675 118.765 120.400 0.067 0.000 2.569 22 D HA 0.525 5.165 4.640 0.001 0.000 0.266 22 D C 0.566 176.902 176.300 0.060 0.000 1.164 22 D CA -0.313 53.723 54.000 0.061 0.000 1.071 22 D CB 1.742 42.579 40.800 0.061 0.000 1.183 22 D HN 0.646 nan 8.370 nan 0.000 0.613 23 G N -1.032 107.806 108.800 0.064 0.000 3.596 23 G HA2 0.019 3.979 3.960 0.001 0.000 0.274 23 G HA3 0.019 3.979 3.960 0.001 0.000 0.274 23 G C 0.260 175.193 174.900 0.056 0.000 1.007 23 G CA -0.297 44.840 45.100 0.061 0.000 0.825 23 G HN 0.450 nan 8.290 nan 0.000 0.508 24 Q N 1.128 120.964 119.800 0.059 0.000 2.296 24 Q HA 0.406 4.747 4.340 0.001 0.000 0.262 24 Q C -0.972 175.059 176.000 0.051 0.000 0.981 24 Q CA 0.021 55.849 55.803 0.041 0.000 0.905 24 Q CB 1.224 29.998 28.738 0.061 0.000 1.186 24 Q HN 0.018 nan 8.270 nan 0.000 0.399 25 V N 4.625 124.559 119.914 0.033 0.000 2.349 25 V HA 0.287 4.407 4.120 0.001 0.000 0.284 25 V C -0.371 175.827 176.094 0.172 0.000 1.014 25 V CA -0.624 61.741 62.300 0.109 0.000 0.826 25 V CB 1.569 33.440 31.823 0.080 0.000 1.009 25 V HN 0.794 nan 8.190 nan 0.000 0.431 26 T N 5.225 119.925 114.554 0.243 0.000 2.867 26 T HA 0.629 4.979 4.350 0.001 0.000 0.282 26 T C -0.763 174.168 174.700 0.385 0.000 1.000 26 T CA -0.262 61.996 62.100 0.263 0.000 1.042 26 T CB 1.574 70.559 68.868 0.195 0.000 0.973 26 T HN 0.441 nan 8.240 nan 0.000 0.465 27 F N 1.986 121.971 119.950 0.058 0.000 2.493 27 F HA 0.637 5.164 4.527 0.000 0.000 0.329 27 F C 0.593 176.327 175.800 -0.110 0.000 1.126 27 F CA 0.245 58.081 58.000 -0.274 0.000 0.937 27 F CB 0.494 39.197 39.000 -0.495 0.000 1.146 27 F HN 0.976 nan 8.300 nan 0.000 0.442 28 G N 4.924 113.333 108.800 -0.651 0.000 2.553 28 G HA2 -0.259 3.702 3.960 0.001 0.000 0.242 28 G HA3 -0.259 3.702 3.960 0.001 0.000 0.242 28 G C 0.480 175.345 174.900 -0.058 0.000 1.277 28 G CA 0.153 44.896 45.100 -0.595 0.000 0.910 28 G HN 0.707 nan 8.290 nan 0.000 0.576 29 Q N -0.533 119.232 119.800 -0.058 0.000 2.061 29 Q HA 0.056 4.397 4.340 0.001 0.000 0.204 29 Q C 2.320 178.425 176.000 0.175 0.000 0.984 29 Q CA 3.068 58.931 55.803 0.100 0.000 0.846 29 Q CB -0.308 28.437 28.738 0.012 0.000 0.902 29 Q HN 1.683 nan 8.270 nan 0.000 0.421 30 A N -1.133 121.728 122.820 0.068 0.000 2.474 30 A HA 0.338 4.658 4.320 0.001 0.000 0.249 30 A C -0.697 176.904 177.584 0.028 0.000 0.891 30 A CA -0.330 51.726 52.037 0.031 0.000 1.135 30 A CB 0.737 19.731 19.000 -0.010 0.000 1.191 30 A HN 0.009 nan 8.150 nan 0.000 0.471 31 V N 1.102 121.053 119.914 0.062 0.000 2.444 31 V HA 0.438 4.558 4.120 0.001 0.000 0.294 31 V C -0.235 175.930 176.094 0.117 0.000 1.022 31 V CA -0.695 61.661 62.300 0.092 0.000 0.850 31 V CB 1.573 33.482 31.823 0.143 0.000 0.992 31 V HN 0.147 nan 8.190 nan 0.000 0.426 32 V N 6.159 126.110 119.914 0.061 0.000 2.465 32 V HA 0.343 4.463 4.120 0.001 0.000 0.279 32 V C 0.704 176.782 176.094 -0.027 0.000 1.045 32 V CA -0.257 62.035 62.300 -0.014 0.000 0.938 32 V CB 1.533 33.278 31.823 -0.130 0.000 0.986 32 V HN 0.829 nan 8.190 nan 0.000 0.467 33 M N 2.574 122.163 119.600 -0.019 0.000 2.906 33 M HA 0.300 4.780 4.480 0.001 0.000 0.252 33 M C 0.678 176.941 176.300 -0.063 0.000 1.359 33 M CA 0.840 56.147 55.300 0.011 0.000 1.239 33 M CB -0.047 32.618 32.600 0.109 0.000 1.229 33 M HN 0.479 nan 8.290 nan 0.000 0.547 34 K N 0.523 120.863 120.400 -0.101 0.000 2.259 34 K HA 0.292 4.612 4.320 0.001 0.000 0.252 34 K C 0.211 176.692 176.600 -0.197 0.000 0.936 34 K CA -0.294 55.944 56.287 -0.082 0.000 0.810 34 K CB 1.745 34.239 32.500 -0.009 0.000 1.143 34 K HN 0.200 nan 8.250 nan 0.000 0.427 35 H N 0.684 119.781 119.070 0.046 0.000 2.648 35 H HA 0.019 4.576 4.556 0.001 0.000 0.265 35 H C 0.344 175.693 175.328 0.036 0.000 0.961 35 H CA 0.703 56.776 56.048 0.041 0.000 1.185 35 H CB 0.969 30.750 29.762 0.032 0.000 1.449 35 H HN 0.610 nan 8.280 nan 0.000 0.523 36 T N -1.516 113.115 114.554 0.129 0.000 3.584 36 T HA 0.590 4.941 4.350 0.001 0.000 0.259 36 T C 0.325 175.062 174.700 0.061 0.000 1.009 36 T CA -0.524 61.630 62.100 0.089 0.000 1.103 36 T CB -0.136 68.781 68.868 0.082 0.000 1.099 36 T HN 0.254 nan 8.240 nan 0.000 0.539 37 A N 1.759 124.608 122.820 0.048 0.000 2.483 37 A HA 0.554 4.875 4.320 0.001 0.000 0.238 37 A C 0.597 178.206 177.584 0.043 0.000 1.070 37 A CA -0.556 51.501 52.037 0.032 0.000 0.770 37 A CB 0.178 19.186 19.000 0.014 0.000 1.008 37 A HN 0.761 nan 8.150 nan 0.000 0.497 38 R N 1.804 122.330 120.500 0.043 0.000 2.278 38 R HA 0.295 4.635 4.340 0.001 0.000 0.322 38 R C -0.614 175.728 176.300 0.071 0.000 1.058 38 R CA -0.464 55.673 56.100 0.062 0.000 0.991 38 R CB 0.300 30.643 30.300 0.071 0.000 1.140 38 R HN 0.553 nan 8.270 nan 0.000 0.518 39 K N 3.405 123.851 120.400 0.076 0.000 2.514 39 K HA 0.211 4.532 4.320 0.001 0.000 0.207 39 K C -0.898 175.787 176.600 0.142 0.000 1.035 39 K CA -0.073 56.272 56.287 0.097 0.000 1.113 39 K CB 1.328 33.856 32.500 0.048 0.000 0.846 39 K HN 0.295 nan 8.250 nan 0.000 0.491 40 V N 1.133 121.123 119.914 0.126 0.000 2.488 40 V HA 0.405 4.525 4.120 0.001 0.000 0.293 40 V C -0.302 175.844 176.094 0.087 0.000 1.027 40 V CA -0.835 61.529 62.300 0.106 0.000 0.862 40 V CB 2.006 33.880 31.823 0.085 0.000 1.008 40 V HN 0.111 nan 8.190 nan 0.000 0.428 41 R N 2.552 123.080 120.500 0.047 0.000 2.892 41 R HA 0.640 4.980 4.340 0.001 0.000 0.265 41 R C -0.689 175.585 176.300 -0.044 0.000 1.025 41 R CA -0.961 55.150 56.100 0.017 0.000 0.982 41 R CB 2.263 32.593 30.300 0.050 0.000 1.185 41 R HN 0.478 nan 8.270 nan 0.000 0.484 42 K N 2.139 122.533 120.400 -0.010 0.000 2.281 42 K HA 0.295 4.615 4.320 0.001 0.000 0.272 42 K C -0.941 175.660 176.600 0.003 0.000 1.048 42 K CA -0.577 55.711 56.287 0.001 0.000 0.898 42 K CB 0.940 33.455 32.500 0.026 0.000 1.128 42 K HN 0.106 nan 8.250 nan 0.000 0.460 43 L N 2.252 123.480 121.223 0.009 0.000 2.365 43 L HA 0.427 4.767 4.340 0.001 0.000 0.267 43 L C 0.295 177.286 176.870 0.201 0.000 1.033 43 L CA -0.392 54.492 54.840 0.075 0.000 0.802 43 L CB -0.336 41.757 42.059 0.055 0.000 1.267 43 L HN 0.593 nan 8.230 nan 0.000 0.457 44 F N 3.248 123.194 119.950 -0.007 0.000 2.803 44 F HA -0.289 4.239 4.527 0.000 0.000 0.323 44 F C 0.863 176.658 175.800 -0.010 0.000 1.033 44 F CA 0.459 58.451 58.000 -0.013 0.000 1.066 44 F CB -1.184 37.806 39.000 -0.017 0.000 1.283 44 F HN 0.821 nan 8.300 nan 0.000 0.816 45 N N -0.517 118.129 118.700 -0.089 0.000 2.681 45 N HA -0.245 4.495 4.740 0.001 0.000 0.250 45 N C 1.155 176.628 175.510 -0.061 0.000 1.133 45 N CA 1.587 54.563 53.050 -0.124 0.000 0.732 45 N CB -1.470 36.867 38.487 -0.250 0.000 1.107 45 N HN 1.842 nan 8.380 nan 0.000 0.559 46 G N -0.584 108.218 108.800 0.003 0.000 2.157 46 G HA2 -0.343 3.618 3.960 0.001 0.000 0.239 46 G HA3 -0.343 3.618 3.960 0.001 0.000 0.239 46 G C 0.693 175.620 174.900 0.045 0.000 0.982 46 G CA 0.780 45.894 45.100 0.022 0.000 0.650 46 G HN 0.500 nan 8.290 nan 0.000 0.527 47 K N -0.386 120.060 120.400 0.077 0.000 2.379 47 K HA 0.467 4.788 4.320 0.001 0.000 0.194 47 K C 0.955 177.651 176.600 0.160 0.000 1.031 47 K CA 0.900 57.258 56.287 0.117 0.000 1.037 47 K CB 1.001 33.585 32.500 0.140 0.000 0.824 47 K HN 0.887 nan 8.250 nan 0.000 0.516 48 V N -1.391 118.624 119.914 0.168 0.000 2.962 48 V HA 0.516 4.636 4.120 0.001 0.000 0.313 48 V C -1.397 174.740 176.094 0.072 0.000 1.099 48 V CA -1.117 61.263 62.300 0.133 0.000 0.971 48 V CB 1.741 33.671 31.823 0.178 0.000 1.028 48 V HN -0.066 nan 8.190 nan 0.000 0.430 49 L N 4.518 125.767 121.223 0.043 0.000 2.305 49 L HA 0.890 5.230 4.340 0.001 0.000 0.284 49 L C 0.274 177.121 176.870 -0.038 0.000 1.013 49 L CA -0.576 54.266 54.840 0.004 0.000 0.819 49 L CB 1.513 43.585 42.059 0.021 0.000 1.227 49 L HN 0.975 nan 8.230 nan 0.000 0.417 50 A N 2.253 124.997 122.820 -0.126 0.000 2.337 50 A HA 0.875 5.195 4.320 0.001 0.000 0.329 50 A C -0.008 177.540 177.584 -0.061 0.000 1.146 50 A CA -0.452 51.465 52.037 -0.200 0.000 0.800 50 A CB 1.597 20.256 19.000 -0.568 0.000 1.220 50 A HN 0.763 nan 8.150 nan 0.000 0.472 51 G N 0.690 109.542 108.800 0.086 0.000 2.760 51 G HA2 0.538 4.499 3.960 0.001 0.000 0.285 51 G HA3 0.538 4.499 3.960 0.001 0.000 0.285 51 G C -1.500 173.591 174.900 0.319 0.000 1.496 51 G CA -0.197 45.015 45.100 0.187 0.000 1.026 51 G HN 0.597 nan 8.290 nan 0.000 0.536 52 F N 2.823 122.907 119.950 0.224 0.000 2.532 52 F HA 0.677 5.205 4.527 0.001 0.000 0.321 52 F C 0.668 176.494 175.800 0.044 0.000 1.089 52 F CA -0.889 57.177 58.000 0.109 0.000 0.926 52 F CB 2.649 41.643 39.000 -0.009 0.000 1.168 52 F HN 0.495 nan 8.300 nan 0.000 0.459 53 A N 3.480 125.847 122.820 -0.755 0.000 2.140 53 A HA 0.434 4.754 4.320 0.001 0.000 0.209 53 A C 1.233 178.508 177.584 -0.516 0.000 1.181 53 A CA 0.619 52.383 52.037 -0.455 0.000 0.824 53 A CB -0.905 17.912 19.000 -0.305 0.000 0.879 53 A HN 0.876 nan 8.150 nan 0.000 0.480 54 G N 0.193 108.395 108.800 -0.996 0.000 2.514 54 G HA2 0.358 4.319 3.960 0.001 0.000 0.245 54 G HA3 0.358 4.319 3.960 0.001 0.000 0.245 54 G C 0.603 175.413 174.900 -0.150 0.000 1.488 54 G CA 0.493 45.320 45.100 -0.454 0.000 1.063 54 G HN 0.789 nan 8.290 nan 0.000 0.557 55 S N -1.213 114.482 115.700 -0.009 0.000 2.603 55 S HA 0.206 4.677 4.470 0.001 0.000 0.268 55 S C 1.667 176.195 174.600 -0.121 0.000 1.317 55 S CA 0.051 58.194 58.200 -0.095 0.000 1.012 55 S CB 1.454 64.593 63.200 -0.102 0.000 0.926 55 S HN 1.423 nan 8.310 nan 0.000 0.539 56 V N -0.150 119.622 119.914 -0.236 0.000 2.343 56 V HA -0.021 4.100 4.120 0.001 0.000 0.247 56 V C 2.585 178.386 176.094 -0.488 0.000 1.051 56 V CA 1.878 63.918 62.300 -0.434 0.000 1.036 56 V CB -1.927 29.648 31.823 -0.414 0.000 0.654 56 V HN 1.049 nan 8.190 nan 0.000 0.451 57 A N 0.338 123.010 122.820 -0.245 0.000 1.940 57 A HA -0.225 4.096 4.320 0.001 0.000 0.219 57 A C 1.956 179.435 177.584 -0.175 0.000 1.176 57 A CA 2.097 54.054 52.037 -0.133 0.000 0.631 57 A CB -0.829 18.132 19.000 -0.066 0.000 0.814 57 A HN 0.634 nan 8.150 nan 0.000 0.446 58 D N -0.216 120.060 120.400 -0.207 0.000 2.162 58 D HA 0.059 4.699 4.640 0.001 0.000 0.203 58 D C 2.253 178.189 176.300 -0.607 0.000 0.967 58 D CA 1.237 55.056 54.000 -0.301 0.000 0.840 58 D CB -0.366 40.352 40.800 -0.137 0.000 0.972 58 D HN 0.409 nan 8.370 nan 0.000 0.482 59 A N 0.658 123.105 122.820 -0.622 0.000 1.902 59 A HA -0.178 4.143 4.320 0.001 0.000 0.217 59 A C 1.934 178.887 177.584 -1.051 0.000 1.181 59 A CA 1.072 52.492 52.037 -1.029 0.000 0.623 59 A CB -0.803 17.742 19.000 -0.758 0.000 0.818 59 A HN 0.095 nan 8.150 nan 0.000 0.443 60 F N 0.517 120.162 119.950 -0.509 0.000 2.163 60 F HA -0.057 4.470 4.527 0.000 0.000 0.297 60 F C 2.760 178.421 175.800 -0.233 0.000 1.094 60 F CA 1.355 59.194 58.000 -0.269 0.000 1.290 60 F CB -1.448 37.476 39.000 -0.127 0.000 1.017 60 F HN 0.132 nan 8.300 nan 0.000 0.483 61 T N 0.641 115.139 114.554 -0.092 0.000 2.759 61 T HA -0.175 4.176 4.350 0.001 0.000 0.269 61 T C 2.282 176.859 174.700 -0.205 0.000 1.042 61 T CA 1.232 63.249 62.100 -0.139 0.000 1.140 61 T CB -0.451 68.303 68.868 -0.189 0.000 0.864 61 T HN 0.163 nan 8.240 nan 0.000 0.455 62 L N -0.552 120.433 121.223 -0.397 0.000 2.270 62 L HA 0.109 4.449 4.340 0.001 0.000 0.210 62 L C 1.971 178.828 176.870 -0.022 0.000 1.104 62 L CA 0.602 55.188 54.840 -0.423 0.000 0.804 62 L CB -0.210 41.328 42.059 -0.867 0.000 0.937 62 L HN 0.215 nan 8.230 nan 0.000 0.450 63 F N 0.206 120.102 119.950 -0.090 0.000 2.456 63 F HA -0.038 4.490 4.527 0.000 0.000 0.298 63 F C 2.390 178.239 175.800 0.081 0.000 1.104 63 F CA 0.370 58.400 58.000 0.049 0.000 1.435 63 F CB -0.609 38.462 39.000 0.118 0.000 1.078 63 F HN 0.128 nan 8.300 nan 0.000 0.546 64 E N 0.365 120.686 120.200 0.203 0.000 2.033 64 E HA -0.146 4.205 4.350 0.001 0.000 0.189 64 E C 1.975 178.624 176.600 0.081 0.000 0.979 64 E CA 0.764 57.229 56.400 0.108 0.000 0.802 64 E CB -0.082 29.645 29.700 0.045 0.000 0.763 64 E HN 0.246 nan 8.360 nan 0.000 0.449 65 K N -0.008 120.427 120.400 0.058 0.000 2.280 65 K HA -0.118 4.203 4.320 0.001 0.000 0.202 65 K C 1.671 178.343 176.600 0.120 0.000 1.047 65 K CA 0.797 57.114 56.287 0.051 0.000 0.942 65 K CB -0.043 32.458 32.500 0.002 0.000 0.739 65 K HN 0.093 nan 8.250 nan 0.000 0.457 66 F N 1.048 120.994 119.950 -0.006 0.000 2.147 66 F HA -0.118 4.409 4.527 0.000 0.000 0.291 66 F C 2.250 178.020 175.800 -0.050 0.000 1.093 66 F CA 0.844 58.836 58.000 -0.013 0.000 1.263 66 F CB 0.167 39.171 39.000 0.008 0.000 1.036 66 F HN -0.092 nan 8.300 nan 0.000 0.481 67 E N 0.821 121.026 120.200 0.007 0.000 2.086 67 E HA -0.313 4.038 4.350 0.001 0.000 0.205 67 E C 2.089 178.614 176.600 -0.126 0.000 1.027 67 E CA 1.978 58.329 56.400 -0.081 0.000 0.830 67 E CB -0.575 29.161 29.700 0.061 0.000 0.751 67 E HN 0.452 nan 8.360 nan 0.000 0.456 68 A N 0.275 123.055 122.820 -0.066 0.000 1.972 68 A HA -0.178 4.142 4.320 0.001 0.000 0.219 68 A C 1.909 179.415 177.584 -0.131 0.000 1.169 68 A CA 1.520 53.513 52.037 -0.074 0.000 0.635 68 A CB -0.326 18.650 19.000 -0.039 0.000 0.810 68 A HN 0.053 nan 8.150 nan 0.000 0.446 69 K N -0.239 120.075 120.400 -0.143 0.000 2.155 69 K HA 0.078 4.398 4.320 0.001 0.000 0.203 69 K C 1.809 178.294 176.600 -0.191 0.000 1.052 69 K CA 0.716 56.935 56.287 -0.112 0.000 0.948 69 K CB -0.398 32.090 32.500 -0.020 0.000 0.728 69 K HN 0.540 nan 8.250 nan 0.000 0.448 70 L N 0.644 121.617 121.223 -0.417 0.000 2.072 70 L HA -0.101 4.239 4.340 0.001 0.000 0.205 70 L C 1.949 178.637 176.870 -0.304 0.000 1.079 70 L CA 1.159 55.667 54.840 -0.553 0.000 0.752 70 L CB -0.291 41.081 42.059 -1.144 0.000 0.906 70 L HN 0.166 nan 8.230 nan 0.000 0.436 71 E N -0.390 119.707 120.200 -0.171 0.000 2.418 71 E HA -0.184 4.166 4.350 0.001 0.000 0.197 71 E C 1.828 178.364 176.600 -0.106 0.000 1.026 71 E CA 0.339 56.734 56.400 -0.009 0.000 0.862 71 E CB 0.206 29.938 29.700 0.053 0.000 0.799 71 E HN 0.418 nan 8.360 nan 0.000 0.518 72 E N -0.157 119.904 120.200 -0.232 0.000 2.102 72 E HA -0.066 4.284 4.350 0.001 0.000 0.190 72 E C 0.256 176.529 176.600 -0.544 0.000 0.971 72 E CA 0.536 56.674 56.400 -0.436 0.000 0.821 72 E CB 0.323 29.641 29.700 -0.636 0.000 0.777 72 E HN 0.313 nan 8.360 nan 0.000 0.460 73 Y N 0.726 120.975 120.300 -0.086 0.000 2.774 73 Y HA 0.302 4.853 4.550 0.000 0.000 0.305 73 Y C 0.001 175.864 175.900 -0.063 0.000 1.067 73 Y CA -0.530 57.527 58.100 -0.071 0.000 1.304 73 Y CB 0.047 38.456 38.460 -0.085 0.000 1.209 73 Y HN -0.015 nan 8.280 nan 0.000 0.543 74 N N 1.056 119.784 118.700 0.047 0.000 2.686 74 N HA -0.258 4.482 4.740 0.001 0.000 0.249 74 N C 1.245 176.811 175.510 0.094 0.000 1.082 74 N CA 1.039 54.136 53.050 0.078 0.000 0.725 74 N CB -0.894 37.634 38.487 0.069 0.000 1.009 74 N HN 0.917 nan 8.380 nan 0.000 0.545 75 G N -0.186 108.621 108.800 0.011 0.000 2.176 75 G HA2 -0.326 3.635 3.960 0.001 0.000 0.253 75 G HA3 -0.326 3.635 3.960 0.001 0.000 0.253 75 G C 0.011 174.888 174.900 -0.040 0.000 0.979 75 G CA 0.217 45.293 45.100 -0.041 0.000 0.641 75 G HN 0.542 nan 8.290 nan 0.000 0.530 76 N N 0.624 119.315 118.700 -0.014 0.000 2.429 76 N HA 0.219 4.959 4.740 0.001 0.000 0.271 76 N C 1.446 176.928 175.510 -0.046 0.000 1.272 76 N CA 0.116 53.159 53.050 -0.011 0.000 0.921 76 N CB 0.789 39.276 38.487 0.000 0.000 1.128 76 N HN 0.257 nan 8.380 nan 0.000 0.481 77 L N 5.083 126.297 121.223 -0.014 0.000 2.179 77 L HA 0.052 4.392 4.340 0.001 0.000 0.208 77 L C 2.039 178.950 176.870 0.068 0.000 1.096 77 L CA 1.449 56.308 54.840 0.031 0.000 0.779 77 L CB -0.094 42.016 42.059 0.085 0.000 0.922 77 L HN 0.515 nan 8.230 nan 0.000 0.443 78 K N -1.223 119.194 120.400 0.028 0.000 2.148 78 K HA -0.099 4.221 4.320 0.001 0.000 0.204 78 K C 2.159 178.749 176.600 -0.016 0.000 1.050 78 K CA 0.521 56.820 56.287 0.019 0.000 0.942 78 K CB 0.044 32.543 32.500 -0.001 0.000 0.724 78 K HN 0.082 nan 8.250 nan 0.000 0.446 79 R N 0.419 120.874 120.500 -0.075 0.000 2.075 79 R HA 0.058 4.398 4.340 0.001 0.000 0.226 79 R C 2.009 178.200 176.300 -0.182 0.000 1.114 79 R CA 1.266 57.245 56.100 -0.203 0.000 0.972 79 R CB -0.578 29.515 30.300 -0.345 0.000 0.869 79 R HN 0.170 nan 8.270 nan 0.000 0.437 80 A N 0.371 123.150 122.820 -0.069 0.000 1.930 80 A HA -0.017 4.303 4.320 0.001 0.000 0.217 80 A C 2.257 179.957 177.584 0.193 0.000 1.175 80 A CA 1.680 53.721 52.037 0.007 0.000 0.627 80 A CB -0.514 18.321 19.000 -0.275 0.000 0.815 80 A HN 0.333 nan 8.150 nan 0.000 0.443 81 A N -0.765 122.225 122.820 0.283 0.000 1.929 81 A HA 0.076 4.396 4.320 0.001 0.000 0.216 81 A C 2.190 179.877 177.584 0.172 0.000 1.176 81 A CA 1.543 53.775 52.037 0.324 0.000 0.628 81 A CB -0.735 18.413 19.000 0.245 0.000 0.816 81 A HN 0.327 nan 8.150 nan 0.000 0.444 82 V N 0.334 120.299 119.914 0.084 0.000 2.427 82 V HA -0.175 3.946 4.120 0.001 0.000 0.248 82 V C 2.408 178.535 176.094 0.055 0.000 1.051 82 V CA 2.043 64.368 62.300 0.041 0.000 1.048 82 V CB -0.520 31.294 31.823 -0.015 0.000 0.666 82 V HN 0.549 nan 8.190 nan 0.000 0.456 83 E N -0.472 119.760 120.200 0.054 0.000 2.216 83 E HA -0.110 4.240 4.350 0.001 0.000 0.192 83 E C 2.031 178.714 176.600 0.140 0.000 0.988 83 E CA 0.619 57.068 56.400 0.081 0.000 0.834 83 E CB -0.075 29.680 29.700 0.092 0.000 0.772 83 E HN 0.458 nan 8.360 nan 0.000 0.479 84 L N 1.068 122.405 121.223 0.190 0.000 2.093 84 L HA -0.026 4.314 4.340 0.001 0.000 0.208 84 L C 2.211 179.246 176.870 0.275 0.000 1.085 84 L CA 1.707 56.685 54.840 0.231 0.000 0.755 84 L CB -0.469 41.773 42.059 0.304 0.000 0.904 84 L HN -0.004 nan 8.230 nan 0.000 0.435 85 A N -0.741 122.224 122.820 0.242 0.000 1.930 85 A HA -0.204 4.116 4.320 0.001 0.000 0.217 85 A C 2.357 180.029 177.584 0.147 0.000 1.175 85 A CA 1.769 53.929 52.037 0.206 0.000 0.627 85 A CB -0.456 18.601 19.000 0.096 0.000 0.815 85 A HN 0.470 nan 8.150 nan 0.000 0.443 86 K N -0.734 119.735 120.400 0.115 0.000 2.057 86 K HA -0.156 4.165 4.320 0.001 0.000 0.206 86 K C 2.099 178.763 176.600 0.108 0.000 1.050 86 K CA 1.594 57.931 56.287 0.084 0.000 0.935 86 K CB -0.111 32.427 32.500 0.063 0.000 0.715 86 K HN 0.633 nan 8.250 nan 0.000 0.439 87 E N -0.398 119.884 120.200 0.137 0.000 2.106 87 E HA -0.195 4.156 4.350 0.001 0.000 0.192 87 E C 1.644 178.362 176.600 0.196 0.000 0.984 87 E CA 0.836 57.316 56.400 0.133 0.000 0.806 87 E CB 0.009 29.776 29.700 0.112 0.000 0.750 87 E HN 0.346 nan 8.360 nan 0.000 0.458 88 W N 2.011 123.318 121.300 0.012 0.000 2.407 88 W HA -0.097 4.562 4.660 -0.000 0.000 0.305 88 W C 2.143 178.664 176.519 0.002 0.000 1.196 88 W CA 1.616 58.962 57.345 0.000 0.000 1.311 88 W CB -0.411 29.047 29.460 -0.005 0.000 1.135 88 W HN -0.002 nan 8.180 nan 0.000 0.514 89 R N 0.932 121.517 120.500 0.140 0.000 2.235 89 R HA -0.056 4.284 4.340 0.001 0.000 0.213 89 R C 1.870 178.197 176.300 0.046 0.000 1.059 89 R CA 2.087 58.189 56.100 0.002 0.000 0.997 89 R CB -1.186 29.079 30.300 -0.058 0.000 0.884 89 R HN 0.064 nan 8.270 nan 0.000 0.462 90 S N -1.139 114.610 115.700 0.082 0.000 2.575 90 S HA 0.024 4.494 4.470 0.001 0.000 0.215 90 S C 0.233 174.876 174.600 0.072 0.000 0.966 90 S CA -0.360 57.878 58.200 0.063 0.000 0.911 90 S CB -0.117 63.117 63.200 0.057 0.000 0.780 90 S HN 0.348 nan 8.310 nan 0.000 0.514 91 D N 1.903 122.367 120.400 0.107 0.000 2.295 91 D HA 0.212 4.852 4.640 0.001 0.000 0.248 91 D C 0.735 177.087 176.300 0.087 0.000 1.154 91 D CA -0.137 53.922 54.000 0.097 0.000 0.857 91 D CB 1.321 42.193 40.800 0.120 0.000 1.117 91 D HN 0.146 nan 8.370 nan 0.000 0.468 92 K N 2.341 122.776 120.400 0.058 0.000 2.152 92 K HA -0.099 4.222 4.320 0.001 0.000 0.206 92 K C 1.569 178.201 176.600 0.054 0.000 1.048 92 K CA 1.020 57.335 56.287 0.047 0.000 0.933 92 K CB 0.382 32.902 32.500 0.033 0.000 0.721 92 K HN 0.319 nan 8.250 nan 0.000 0.447 93 V N 0.865 120.816 119.914 0.062 0.000 2.403 93 V HA -0.137 3.983 4.120 0.001 0.000 0.239 93 V C 2.113 178.270 176.094 0.104 0.000 1.041 93 V CA 1.023 63.362 62.300 0.065 0.000 1.051 93 V CB -0.303 31.548 31.823 0.046 0.000 0.704 93 V HN 0.238 nan 8.190 nan 0.000 0.472 94 L N 0.417 121.724 121.223 0.140 0.000 2.191 94 L HA -0.151 4.189 4.340 0.001 0.000 0.212 94 L C 2.682 179.799 176.870 0.411 0.000 1.103 94 L CA 1.607 56.600 54.840 0.254 0.000 0.769 94 L CB -0.765 41.407 42.059 0.188 0.000 0.908 94 L HN 0.351 nan 8.230 nan 0.000 0.438 95 R N 1.379 122.034 120.500 0.259 0.000 2.133 95 R HA -0.202 4.139 4.340 0.001 0.000 0.247 95 R C 1.979 178.291 176.300 0.019 0.000 1.151 95 R CA 1.577 57.727 56.100 0.084 0.000 0.971 95 R CB -0.059 30.263 30.300 0.038 0.000 0.866 95 R HN 0.358 nan 8.270 nan 0.000 0.447 96 K N 0.536 120.980 120.400 0.073 0.000 2.366 96 K HA 0.038 4.358 4.320 0.001 0.000 0.198 96 K C 0.451 177.093 176.600 0.069 0.000 1.044 96 K CA 0.120 56.433 56.287 0.044 0.000 0.973 96 K CB -0.010 32.516 32.500 0.044 0.000 0.767 96 K HN 0.244 nan 8.250 nan 0.000 0.475 97 L N 2.643 123.961 121.223 0.159 0.000 2.700 97 L HA -0.077 4.264 4.340 0.001 0.000 0.272 97 L C 1.266 178.214 176.870 0.129 0.000 1.176 97 L CA 0.208 55.173 54.840 0.209 0.000 0.961 97 L CB -0.014 42.306 42.059 0.434 0.000 1.249 97 L HN 0.198 nan 8.230 nan 0.000 0.487 98 E N 2.419 122.658 120.200 0.066 0.000 2.268 98 E HA -0.056 4.295 4.350 0.001 0.000 0.195 98 E C 0.919 177.534 176.600 0.025 0.000 0.995 98 E CA 0.467 56.876 56.400 0.015 0.000 0.836 98 E CB 0.170 29.862 29.700 -0.014 0.000 0.763 98 E HN 0.792 nan 8.360 nan 0.000 0.491 99 A N 1.037 123.893 122.820 0.061 0.000 2.407 99 A HA 0.388 4.709 4.320 0.001 0.000 0.248 99 A C 0.009 177.714 177.584 0.202 0.000 1.082 99 A CA 0.077 52.103 52.037 -0.019 0.000 0.785 99 A CB 0.383 19.206 19.000 -0.295 0.000 1.020 99 A HN 0.038 nan 8.150 nan 0.000 0.489 100 M N 1.052 120.731 119.600 0.132 0.000 2.796 100 M HA 0.528 5.008 4.480 0.001 0.000 0.303 100 M C -0.768 175.803 176.300 0.451 0.000 1.240 100 M CA -0.519 54.972 55.300 0.318 0.000 0.831 100 M CB 1.883 34.551 32.600 0.113 0.000 1.750 100 M HN 0.604 nan 8.290 nan 0.000 0.484 101 L N 2.046 123.558 121.223 0.482 0.000 2.341 101 L HA 0.641 4.981 4.340 0.001 0.000 0.278 101 L C -1.688 175.291 176.870 0.182 0.000 1.005 101 L CA -0.633 54.452 54.840 0.408 0.000 0.818 101 L CB 1.450 43.718 42.059 0.349 0.000 1.259 101 L HN 0.680 nan 8.230 nan 0.000 0.418 102 I N 5.457 126.097 120.570 0.118 0.000 2.406 102 I HA 0.408 4.578 4.170 0.001 0.000 0.290 102 I C -0.320 175.775 176.117 -0.036 0.000 0.999 102 I CA -0.811 60.505 61.300 0.027 0.000 1.124 102 I CB 2.016 40.027 38.000 0.017 0.000 1.289 102 I HN 0.329 nan 8.210 nan 0.000 0.441 103 V N 4.696 124.561 119.914 -0.081 0.000 2.769 103 V HA 0.838 4.959 4.120 0.001 0.000 0.312 103 V C -0.483 175.612 176.094 0.000 0.000 1.061 103 V CA -0.717 61.523 62.300 -0.100 0.000 0.931 103 V CB 1.845 33.499 31.823 -0.281 0.000 1.010 103 V HN 0.887 nan 8.190 nan 0.000 0.433 104 M N 3.417 123.040 119.600 0.039 0.000 2.373 104 M HA 0.706 5.186 4.480 0.001 0.000 0.290 104 M C -2.101 174.241 176.300 0.070 0.000 1.143 104 M CA -0.401 54.928 55.300 0.048 0.000 0.949 104 M CB 2.431 35.041 32.600 0.018 0.000 1.756 104 M HN 0.938 nan 8.290 nan 0.000 0.494 105 N N 1.647 120.390 118.700 0.072 0.000 2.966 105 N HA 0.347 5.088 4.740 0.001 0.000 0.314 105 N C 0.026 175.570 175.510 0.058 0.000 1.397 105 N CA -0.616 52.480 53.050 0.077 0.000 0.776 105 N CB 0.644 39.189 38.487 0.096 0.000 1.576 105 N HN 0.930 nan 8.380 nan 0.000 0.592 106 Q N -0.862 118.972 119.800 0.057 0.000 2.224 106 Q HA -0.246 4.094 4.340 0.001 0.000 0.213 106 Q C 0.042 176.063 176.000 0.035 0.000 0.998 106 Q CA 2.443 58.272 55.803 0.043 0.000 0.895 106 Q CB -0.068 28.695 28.738 0.041 0.000 0.926 106 Q HN 0.594 nan 8.270 nan 0.000 0.417 107 D N -1.552 118.870 120.400 0.037 0.000 2.269 107 D HA 0.017 4.658 4.640 0.001 0.000 0.220 107 D C 0.987 177.302 176.300 0.025 0.000 0.962 107 D CA 0.771 54.789 54.000 0.029 0.000 0.884 107 D CB 0.343 41.160 40.800 0.029 0.000 1.023 107 D HN 0.085 nan 8.370 nan 0.000 0.484 108 T N -0.491 114.081 114.554 0.030 0.000 2.778 108 T HA 0.600 4.950 4.350 0.001 0.000 0.293 108 T C -1.969 172.746 174.700 0.025 0.000 1.144 108 T CA -0.650 61.464 62.100 0.024 0.000 1.010 108 T CB 1.474 70.356 68.868 0.023 0.000 1.325 108 T HN -0.097 nan 8.240 nan 0.000 0.515 109 L N 2.789 124.021 121.223 0.014 0.000 2.476 109 L HA 0.645 4.985 4.340 0.001 0.000 0.269 109 L C -2.001 174.867 176.870 -0.002 0.000 0.965 109 L CA -0.793 54.047 54.840 0.000 0.000 0.845 109 L CB 1.585 43.632 42.059 -0.021 0.000 1.259 109 L HN 0.500 nan 8.230 nan 0.000 0.403 110 L N 4.470 125.694 121.223 0.001 0.000 2.388 110 L HA 0.611 4.952 4.340 0.001 0.000 0.264 110 L C -0.849 176.019 176.870 -0.003 0.000 0.998 110 L CA -0.390 54.453 54.840 0.005 0.000 0.817 110 L CB 2.048 44.124 42.059 0.028 0.000 1.338 110 L HN 0.456 nan 8.230 nan 0.000 0.414 111 L N 3.199 124.422 121.223 0.000 0.000 2.341 111 L HA 0.875 5.215 4.340 0.001 0.000 0.278 111 L C -1.301 175.583 176.870 0.024 0.000 1.005 111 L CA -0.287 54.560 54.840 0.011 0.000 0.818 111 L CB 1.863 43.919 42.059 -0.005 0.000 1.259 111 L HN 0.290 nan 8.230 nan 0.000 0.418 112 V N 4.069 124.024 119.914 0.069 0.000 2.487 112 V HA 0.711 4.831 4.120 0.001 0.000 0.298 112 V C 0.010 176.125 176.094 0.034 0.000 1.028 112 V CA -0.137 62.217 62.300 0.090 0.000 0.860 112 V CB 1.639 33.587 31.823 0.207 0.000 0.991 112 V HN 0.969 nan 8.190 nan 0.000 0.427 113 S N 3.000 118.561 115.700 -0.232 0.000 2.718 113 S HA 0.660 5.130 4.470 0.001 0.000 0.300 113 S C 1.026 174.866 174.600 -1.267 0.000 1.117 113 S CA 0.097 57.957 58.200 -0.567 0.000 1.002 113 S CB 1.866 64.874 63.200 -0.321 0.000 1.092 113 S HN 0.994 nan 8.310 nan 0.000 0.542 114 G N -0.226 107.621 108.800 -1.589 0.000 2.985 114 G HA2 0.105 4.066 3.960 0.001 0.000 0.209 114 G HA3 0.105 4.066 3.960 0.001 0.000 0.209 114 G C 0.939 175.399 174.900 -0.734 0.000 1.165 114 G CA 0.568 44.549 45.100 -1.865 0.000 0.776 114 G HN 0.933 nan 8.290 nan 0.000 0.541 115 T N -2.926 111.340 114.554 -0.479 0.000 3.129 115 T HA 0.384 4.735 4.350 0.001 0.000 0.251 115 T C 1.775 176.350 174.700 -0.209 0.000 1.117 115 T CA 0.858 62.804 62.100 -0.257 0.000 1.034 115 T CB 0.304 69.063 68.868 -0.181 0.000 0.968 115 T HN 1.044 nan 8.240 nan 0.000 0.526 116 G N 1.105 109.746 108.800 -0.264 0.000 2.176 116 G HA2 -0.190 3.770 3.960 0.001 0.000 0.232 116 G HA3 -0.190 3.770 3.960 0.001 0.000 0.232 116 G C -0.193 174.645 174.900 -0.103 0.000 0.986 116 G CA -0.423 44.590 45.100 -0.145 0.000 0.643 116 G HN 0.521 nan 8.290 nan 0.000 0.522 117 E N 0.033 120.155 120.200 -0.129 0.000 2.392 117 E HA 0.442 4.793 4.350 0.001 0.000 0.264 117 E C 0.047 176.618 176.600 -0.049 0.000 1.024 117 E CA 0.092 56.443 56.400 -0.082 0.000 0.903 117 E CB 1.989 31.636 29.700 -0.089 0.000 0.963 117 E HN 0.292 nan 8.360 nan 0.000 0.432 118 V N 4.661 124.561 119.914 -0.024 0.000 2.525 118 V HA 0.439 4.559 4.120 0.001 0.000 0.299 118 V C -0.098 175.990 176.094 -0.009 0.000 1.034 118 V CA -0.566 61.733 62.300 -0.003 0.000 0.863 118 V CB 1.438 33.270 31.823 0.015 0.000 0.999 118 V HN 0.489 nan 8.190 nan 0.000 0.423 119 I N 3.681 124.246 120.570 -0.009 0.000 2.499 119 I HA 0.462 4.633 4.170 0.001 0.000 0.288 119 I C -0.399 175.711 176.117 -0.012 0.000 1.048 119 I CA -0.350 60.941 61.300 -0.014 0.000 1.062 119 I CB 2.348 40.334 38.000 -0.022 0.000 1.238 119 I HN 0.695 nan 8.210 nan 0.000 0.426 120 E N 8.569 128.762 120.200 -0.011 0.000 2.151 120 E HA 0.497 4.848 4.350 0.001 0.000 0.275 120 E C -2.465 174.125 176.600 -0.017 0.000 0.936 120 E CA -1.871 54.522 56.400 -0.011 0.000 0.777 120 E CB 1.617 31.314 29.700 -0.005 0.000 1.108 120 E HN 0.243 nan 8.360 nan 0.000 0.401 121 P HA 0.169 nan 4.420 nan 0.000 0.276 121 P C -0.617 176.673 177.300 -0.017 0.000 1.244 121 P CA -0.278 62.806 63.100 -0.025 0.000 0.801 121 P CB 0.999 32.675 31.700 -0.041 0.000 1.006 122 D N 0.244 120.635 120.400 -0.014 0.000 2.339 122 D HA -0.031 4.609 4.640 0.001 0.000 0.217 122 D C 0.433 176.730 176.300 -0.005 0.000 1.050 122 D CA 0.669 54.664 54.000 -0.008 0.000 0.856 122 D CB 0.127 40.923 40.800 -0.007 0.000 0.922 122 D HN 0.535 nan 8.370 nan 0.000 0.518 123 D N -1.026 119.370 120.400 -0.007 0.000 2.673 123 D HA 0.116 4.757 4.640 0.001 0.000 0.278 123 D C 1.191 177.492 176.300 0.001 0.000 1.393 123 D CA -0.523 53.478 54.000 0.000 0.000 0.805 123 D CB -0.223 40.576 40.800 -0.001 0.000 1.110 123 D HN 0.031 nan 8.370 nan 0.000 0.476 124 G N 1.022 109.817 108.800 -0.008 0.000 2.283 124 G HA2 -0.269 3.692 3.960 0.001 0.000 0.280 124 G HA3 -0.269 3.692 3.960 0.001 0.000 0.280 124 G C 0.023 174.893 174.900 -0.051 0.000 1.029 124 G CA 0.725 45.819 45.100 -0.012 0.000 0.840 124 G HN 0.529 nan 8.290 nan 0.000 0.505 125 I N -0.702 119.816 120.570 -0.087 0.000 2.619 125 I HA 0.608 4.778 4.170 0.001 0.000 0.292 125 I C 0.045 176.042 176.117 -0.201 0.000 1.100 125 I CA -0.980 60.202 61.300 -0.196 0.000 1.043 125 I CB 2.063 39.974 38.000 -0.148 0.000 1.239 125 I HN -0.057 nan 8.210 nan 0.000 0.420 126 L N 4.744 125.782 121.223 -0.308 0.000 2.371 126 L HA 0.936 5.276 4.340 0.001 0.000 0.262 126 L C -0.698 176.004 176.870 -0.280 0.000 1.006 126 L CA -0.720 53.990 54.840 -0.216 0.000 0.818 126 L CB 2.304 44.279 42.059 -0.140 0.000 1.354 126 L HN 0.706 nan 8.230 nan 0.000 0.415 127 A N 2.758 125.511 122.820 -0.112 0.000 2.488 127 A HA 0.847 5.168 4.320 0.001 0.000 0.298 127 A C -1.124 176.466 177.584 0.010 0.000 1.044 127 A CA -0.438 51.594 52.037 -0.007 0.000 0.693 127 A CB 1.657 20.745 19.000 0.146 0.000 1.272 127 A HN 0.693 nan 8.150 nan 0.000 0.402 128 I N -0.679 119.908 120.570 0.028 0.000 3.002 128 I HA 0.998 5.169 4.170 0.001 0.000 0.310 128 I C 0.349 176.477 176.117 0.019 0.000 1.087 128 I CA -0.415 60.892 61.300 0.012 0.000 1.017 128 I CB 2.247 40.251 38.000 0.007 0.000 1.226 128 I HN 1.929 nan 8.210 nan 0.000 0.443 129 G N 1.927 110.726 108.800 -0.002 0.000 2.498 129 G HA2 -0.152 3.808 3.960 0.001 0.000 0.651 129 G HA3 -0.152 3.808 3.960 0.001 0.000 0.651 129 G C 0.096 175.013 174.900 0.028 0.000 1.284 129 G CA -0.137 44.965 45.100 0.002 0.000 0.950 129 G HN 0.830 nan 8.290 nan 0.000 0.511 130 S N -0.529 115.202 115.700 0.050 0.000 2.406 130 S HA -0.199 4.271 4.470 0.001 0.000 0.242 130 S C 2.299 176.998 174.600 0.165 0.000 1.079 130 S CA 3.111 61.371 58.200 0.101 0.000 1.133 130 S CB -0.507 62.775 63.200 0.136 0.000 1.005 130 S HN 1.956 nan 8.310 nan 0.000 0.443 131 G N -0.684 108.220 108.800 0.172 0.000 3.277 131 G HA2 0.405 4.365 3.960 0.001 0.000 0.243 131 G HA3 0.405 4.365 3.960 0.001 0.000 0.243 131 G C 1.123 176.106 174.900 0.139 0.000 1.107 131 G CA 0.546 45.802 45.100 0.261 0.000 0.771 131 G HN 0.548 nan 8.290 nan 0.000 0.544 132 G N 2.059 110.894 108.800 0.057 0.000 2.574 132 G HA2 -0.350 3.610 3.960 0.001 0.000 0.220 132 G HA3 -0.350 3.610 3.960 0.001 0.000 0.220 132 G C 1.660 176.545 174.900 -0.025 0.000 1.173 132 G CA 1.237 46.360 45.100 0.039 0.000 0.772 132 G HN 0.410 nan 8.290 nan 0.000 0.585 133 N N 0.052 118.632 118.700 -0.200 0.000 2.289 133 N HA -0.085 4.655 4.740 0.001 0.000 0.184 133 N C 1.895 177.210 175.510 -0.326 0.000 1.016 133 N CA 1.145 54.009 53.050 -0.309 0.000 0.872 133 N CB -0.422 37.787 38.487 -0.464 0.000 0.973 133 N HN 0.611 nan 8.380 nan 0.000 0.433 134 Y N 0.906 121.241 120.300 0.058 0.000 2.220 134 Y HA 0.029 4.579 4.550 0.001 0.000 0.291 134 Y C 2.504 178.428 175.900 0.040 0.000 1.129 134 Y CA 0.767 58.892 58.100 0.041 0.000 1.161 134 Y CB -0.303 38.173 38.460 0.028 0.000 0.997 134 Y HN 0.012 nan 8.280 nan 0.000 0.522 135 A N -0.013 122.911 122.820 0.174 0.000 2.019 135 A HA -0.161 4.160 4.320 0.001 0.000 0.219 135 A C 2.092 179.809 177.584 0.222 0.000 1.164 135 A CA 1.374 53.477 52.037 0.109 0.000 0.644 135 A CB -0.835 18.253 19.000 0.147 0.000 0.805 135 A HN 0.445 nan 8.150 nan 0.000 0.449 136 L N -0.304 121.052 121.223 0.222 0.000 2.005 136 L HA 0.009 4.349 4.340 0.001 0.000 0.207 136 L C 2.699 179.663 176.870 0.156 0.000 1.072 136 L CA 2.193 57.161 54.840 0.213 0.000 0.744 136 L CB -0.872 41.235 42.059 0.081 0.000 0.895 136 L HN 0.308 nan 8.230 nan 0.000 0.433 137 A N -0.516 122.365 122.820 0.102 0.000 1.933 137 A HA -0.119 4.202 4.320 0.001 0.000 0.218 137 A C 2.415 180.054 177.584 0.093 0.000 1.175 137 A CA 1.830 53.922 52.037 0.092 0.000 0.628 137 A CB -1.155 17.903 19.000 0.097 0.000 0.814 137 A HN 0.582 nan 8.150 nan 0.000 0.444 138 A N -0.728 122.142 122.820 0.083 0.000 1.930 138 A HA 0.172 4.493 4.320 0.001 0.000 0.217 138 A C 2.324 179.915 177.584 0.011 0.000 1.175 138 A CA 1.837 53.890 52.037 0.027 0.000 0.627 138 A CB -1.090 17.895 19.000 -0.024 0.000 0.815 138 A HN 0.674 nan 8.150 nan 0.000 0.443 139 G N -1.042 107.804 108.800 0.076 0.000 2.426 139 G HA2 -0.094 3.866 3.960 0.001 0.000 0.214 139 G HA3 -0.094 3.866 3.960 0.001 0.000 0.214 139 G C 1.721 176.718 174.900 0.162 0.000 1.156 139 G CA 0.443 45.648 45.100 0.175 0.000 0.802 139 G HN 0.470 nan 8.290 nan 0.000 0.534 140 R N 0.455 121.039 120.500 0.141 0.000 2.115 140 R HA 0.066 4.406 4.340 0.001 0.000 0.230 140 R C 2.886 179.221 176.300 0.059 0.000 1.111 140 R CA 1.001 57.149 56.100 0.080 0.000 0.976 140 R CB -0.218 30.123 30.300 0.068 0.000 0.870 140 R HN 0.359 nan 8.270 nan 0.000 0.445 141 A N 1.181 124.052 122.820 0.085 0.000 1.872 141 A HA -0.063 4.257 4.320 0.001 0.000 0.214 141 A C 2.176 179.831 177.584 0.118 0.000 1.187 141 A CA 0.818 52.936 52.037 0.135 0.000 0.614 141 A CB -0.419 18.652 19.000 0.118 0.000 0.826 141 A HN 0.136 nan 8.150 nan 0.000 0.442 142 L N -0.611 120.646 121.223 0.055 0.000 2.046 142 L HA -0.181 4.160 4.340 0.001 0.000 0.208 142 L C 2.621 179.478 176.870 -0.022 0.000 1.077 142 L CA 1.902 56.754 54.840 0.020 0.000 0.747 142 L CB -0.367 41.681 42.059 -0.019 0.000 0.896 142 L HN 0.469 nan 8.230 nan 0.000 0.432 143 K N 0.675 121.043 120.400 -0.055 0.000 2.001 143 K HA -0.240 4.080 4.320 0.001 0.000 0.208 143 K C 2.253 178.812 176.600 -0.068 0.000 1.048 143 K CA 1.547 57.757 56.287 -0.129 0.000 0.932 143 K CB -0.001 32.441 32.500 -0.097 0.000 0.715 143 K HN 0.033 nan 8.250 nan 0.000 0.437 144 K N -0.668 119.680 120.400 -0.087 0.000 2.002 144 K HA -0.177 4.143 4.320 0.001 0.000 0.209 144 K C 1.874 178.325 176.600 -0.249 0.000 1.048 144 K CA 1.711 57.870 56.287 -0.213 0.000 0.930 144 K CB -0.010 32.265 32.500 -0.376 0.000 0.714 144 K HN 0.363 nan 8.250 nan 0.000 0.438 145 H N -2.218 116.862 119.070 0.017 0.000 2.639 145 H HA 0.231 4.787 4.556 0.001 0.000 0.267 145 H C 0.704 176.042 175.328 0.016 0.000 0.958 145 H CA 0.922 56.980 56.048 0.017 0.000 1.221 145 H CB 1.122 30.891 29.762 0.012 0.000 1.446 145 H HN 0.283 nan 8.280 nan 0.000 0.512 146 A N 0.250 123.136 122.820 0.110 0.000 2.545 146 A HA 0.328 4.648 4.320 0.001 0.000 0.263 146 A C 2.198 179.812 177.584 0.050 0.000 1.202 146 A CA 0.486 52.565 52.037 0.069 0.000 0.959 146 A CB -0.103 18.928 19.000 0.051 0.000 1.124 146 A HN 0.300 nan 8.150 nan 0.000 0.543 147 G N -0.060 108.767 108.800 0.045 0.000 2.498 147 G HA2 -0.144 3.817 3.960 0.001 0.000 0.219 147 G HA3 -0.144 3.817 3.960 0.001 0.000 0.219 147 G C 1.195 176.235 174.900 0.234 0.000 1.119 147 G CA 0.911 46.055 45.100 0.073 0.000 0.766 147 G HN 0.431 nan 8.290 nan 0.000 0.552 148 E N 1.231 121.514 120.200 0.139 0.000 2.047 148 E HA -0.102 4.248 4.350 0.001 0.000 0.191 148 E C 2.509 179.168 176.600 0.098 0.000 0.987 148 E CA 1.394 57.859 56.400 0.109 0.000 0.799 148 E CB -0.389 29.353 29.700 0.069 0.000 0.752 148 E HN 0.525 nan 8.360 nan 0.000 0.449 149 S N -0.303 115.445 115.700 0.079 0.000 2.602 149 S HA 0.358 4.828 4.470 0.001 0.000 0.246 149 S C 0.565 175.203 174.600 0.063 0.000 1.009 149 S CA -0.223 58.014 58.200 0.061 0.000 1.052 149 S CB -0.205 63.021 63.200 0.043 0.000 0.778 149 S HN -0.003 nan 8.310 nan 0.000 0.455 150 M N 1.954 121.610 119.600 0.094 0.000 2.371 150 M HA 0.350 4.831 4.480 0.001 0.000 0.287 150 M C -0.562 175.829 176.300 0.151 0.000 1.149 150 M CA -0.370 54.977 55.300 0.080 0.000 0.929 150 M CB 2.769 35.383 32.600 0.024 0.000 1.683 150 M HN 0.345 nan 8.290 nan 0.000 0.470 151 S N 1.214 116.989 115.700 0.124 0.000 2.669 151 S HA 0.668 5.138 4.470 0.001 0.000 0.270 151 S C 0.988 175.687 174.600 0.164 0.000 1.225 151 S CA -0.168 58.133 58.200 0.169 0.000 0.991 151 S CB 1.474 64.735 63.200 0.101 0.000 0.987 151 S HN 0.789 nan 8.310 nan 0.000 0.552 152 A N 1.707 124.645 122.820 0.195 0.000 1.858 152 A HA -0.068 4.253 4.320 0.001 0.000 0.216 152 A C 2.467 180.127 177.584 0.127 0.000 1.190 152 A CA 2.166 54.307 52.037 0.174 0.000 0.617 152 A CB -1.813 17.292 19.000 0.175 0.000 0.827 152 A HN 1.330 nan 8.150 nan 0.000 0.443 153 S N -0.186 115.576 115.700 0.104 0.000 2.382 153 S HA -0.212 4.258 4.470 0.001 0.000 0.228 153 S C 1.702 176.336 174.600 0.057 0.000 1.027 153 S CA 1.519 59.769 58.200 0.083 0.000 0.991 153 S CB -0.518 62.722 63.200 0.067 0.000 0.823 153 S HN 0.654 nan 8.310 nan 0.000 0.469 154 E N 0.889 121.118 120.200 0.048 0.000 2.110 154 E HA -0.021 4.329 4.350 0.001 0.000 0.193 154 E C 1.974 178.570 176.600 -0.006 0.000 0.988 154 E CA 1.311 57.724 56.400 0.021 0.000 0.804 154 E CB -0.279 29.437 29.700 0.027 0.000 0.745 154 E HN 0.602 nan 8.360 nan 0.000 0.458 155 I N 0.604 121.175 120.570 0.001 0.000 2.286 155 I HA -0.230 3.940 4.170 0.001 0.000 0.245 155 I C 2.496 178.548 176.117 -0.109 0.000 1.104 155 I CA 0.745 62.022 61.300 -0.038 0.000 1.397 155 I CB -0.268 37.726 38.000 -0.010 0.000 1.072 155 I HN 0.099 nan 8.210 nan 0.000 0.417 156 A N 1.089 123.921 122.820 0.020 0.000 1.883 156 A HA -0.283 4.037 4.320 0.001 0.000 0.217 156 A C 2.348 179.842 177.584 -0.151 0.000 1.186 156 A CA 2.204 54.237 52.037 -0.006 0.000 0.624 156 A CB -0.633 18.496 19.000 0.214 0.000 0.822 156 A HN 0.376 nan 8.150 nan 0.000 0.444 157 R N -0.190 120.271 120.500 -0.064 0.000 2.092 157 R HA 0.021 4.361 4.340 0.001 0.000 0.231 157 R C 2.073 178.312 176.300 -0.102 0.000 1.119 157 R CA 1.752 57.818 56.100 -0.057 0.000 0.970 157 R CB -0.527 29.762 30.300 -0.018 0.000 0.864 157 R HN 0.369 nan 8.270 nan 0.000 0.440 158 A N 0.177 122.922 122.820 -0.125 0.000 1.968 158 A HA 0.117 4.438 4.320 0.001 0.000 0.217 158 A C 2.291 179.766 177.584 -0.182 0.000 1.169 158 A CA 1.213 53.178 52.037 -0.121 0.000 0.638 158 A CB -0.652 18.292 19.000 -0.093 0.000 0.812 158 A HN 0.504 nan 8.150 nan 0.000 0.446 159 A N -0.957 121.657 122.820 -0.342 0.000 1.968 159 A HA 0.132 4.453 4.320 0.001 0.000 0.217 159 A C 1.847 179.241 177.584 -0.317 0.000 1.169 159 A CA 1.094 52.849 52.037 -0.471 0.000 0.638 159 A CB -0.267 18.021 19.000 -1.186 0.000 0.812 159 A HN 0.372 nan 8.150 nan 0.000 0.446 160 L N -0.388 120.681 121.223 -0.256 0.000 2.554 160 L HA 0.079 4.419 4.340 0.001 0.000 0.226 160 L C 1.709 178.546 176.870 -0.055 0.000 1.137 160 L CA 1.197 55.975 54.840 -0.104 0.000 0.863 160 L CB -0.707 41.322 42.059 -0.051 0.000 0.985 160 L HN 0.532 nan 8.230 nan 0.000 0.451 161 E N -1.203 118.954 120.200 -0.071 0.000 2.079 161 E HA -0.075 4.275 4.350 0.001 0.000 0.191 161 E C 1.836 178.410 176.600 -0.042 0.000 0.961 161 E CA 0.966 57.339 56.400 -0.045 0.000 0.823 161 E CB 0.219 29.891 29.700 -0.045 0.000 0.789 161 E HN 0.273 nan 8.360 nan 0.000 0.459 162 T N 1.436 115.958 114.554 -0.053 0.000 2.653 162 T HA -0.271 4.079 4.350 0.001 0.000 0.268 162 T C 1.967 176.651 174.700 -0.027 0.000 1.035 162 T CA 1.606 63.682 62.100 -0.041 0.000 1.154 162 T CB -0.327 68.516 68.868 -0.042 0.000 0.862 162 T HN 0.242 nan 8.240 nan 0.000 0.441 163 A N 1.277 124.094 122.820 -0.005 0.000 1.877 163 A HA 0.106 4.427 4.320 0.001 0.000 0.216 163 A C 2.659 180.248 177.584 0.009 0.000 1.186 163 A CA 1.878 53.943 52.037 0.048 0.000 0.620 163 A CB -1.357 17.697 19.000 0.090 0.000 0.822 163 A HN 0.534 nan 8.150 nan 0.000 0.443 164 G N -0.892 107.909 108.800 0.001 0.000 2.509 164 G HA2 -0.179 3.781 3.960 0.001 0.000 0.218 164 G HA3 -0.179 3.781 3.960 0.001 0.000 0.218 164 G C 1.386 176.265 174.900 -0.034 0.000 1.124 164 G CA 1.028 46.125 45.100 -0.006 0.000 0.776 164 G HN 0.695 nan 8.290 nan 0.000 0.547 165 E N 0.238 120.410 120.200 -0.047 0.000 2.170 165 E HA -0.003 4.348 4.350 0.001 0.000 0.191 165 E C 2.368 178.912 176.600 -0.093 0.000 0.981 165 E CA 0.801 57.165 56.400 -0.060 0.000 0.830 165 E CB -0.090 29.578 29.700 -0.052 0.000 0.775 165 E HN 0.637 nan 8.360 nan 0.000 0.470 166 I N -1.891 118.601 120.570 -0.130 0.000 3.790 166 I HA 0.236 4.406 4.170 0.001 0.000 0.305 166 I C 0.879 176.842 176.117 -0.256 0.000 1.253 166 I CA -0.435 60.742 61.300 -0.206 0.000 1.355 166 I CB 0.380 38.213 38.000 -0.278 0.000 1.137 166 I HN -0.032 nan 8.210 nan 0.000 0.435 167 C N 2.886 122.061 119.300 -0.208 0.000 2.347 167 C HA 0.413 4.873 4.460 0.001 0.000 0.353 167 C C 2.068 176.985 174.990 -0.122 0.000 1.273 167 C CA -0.309 58.623 59.018 -0.143 0.000 1.861 167 C CB 0.647 28.406 27.740 0.032 0.000 2.420 167 C HN 0.448 nan 8.230 nan 0.000 0.542 168 V N 3.906 123.686 119.914 -0.223 0.000 2.871 168 V HA -0.007 4.113 4.120 0.001 0.000 0.256 168 V C 1.223 177.101 176.094 -0.360 0.000 1.082 168 V CA 1.337 63.443 62.300 -0.322 0.000 1.105 168 V CB -1.229 30.313 31.823 -0.469 0.000 0.713 168 V HN 0.958 nan 8.190 nan 0.000 0.473 169 Y N 1.205 121.462 120.300 -0.072 0.000 2.490 169 Y HA 0.302 4.852 4.550 0.001 0.000 0.281 169 Y C 1.036 176.921 175.900 -0.025 0.000 1.174 169 Y CA 0.269 58.313 58.100 -0.093 0.000 1.295 169 Y CB 0.233 38.611 38.460 -0.138 0.000 1.062 169 Y HN 0.243 nan 8.280 nan 0.000 0.522 170 T N 1.482 116.093 114.554 0.094 0.000 2.829 170 T HA 0.276 4.626 4.350 0.001 0.000 0.280 170 T C -0.344 174.381 174.700 0.040 0.000 0.999 170 T CA -0.987 61.161 62.100 0.080 0.000 0.983 170 T CB 1.441 70.367 68.868 0.097 0.000 0.968 170 T HN 0.217 nan 8.240 nan 0.000 0.446 171 N N 0.745 119.475 118.700 0.051 0.000 2.989 171 N HA 0.365 5.106 4.740 0.001 0.000 0.338 171 N C -0.308 175.225 175.510 0.038 0.000 1.369 171 N CA -0.882 52.197 53.050 0.047 0.000 0.794 171 N CB 0.502 39.038 38.487 0.082 0.000 1.359 171 N HN 0.523 nan 8.380 nan 0.000 0.609 172 D N -2.260 118.162 120.400 0.036 0.000 2.402 172 D HA 0.055 4.696 4.640 0.001 0.000 0.216 172 D C -0.423 175.895 176.300 0.029 0.000 1.128 172 D CA 0.017 54.030 54.000 0.022 0.000 0.833 172 D CB -0.129 40.676 40.800 0.008 0.000 0.971 172 D HN 0.254 nan 8.370 nan 0.000 0.503 173 Q N 1.005 120.833 119.800 0.047 0.000 2.678 173 Q HA 0.335 4.675 4.340 0.001 0.000 0.222 173 Q C -0.232 175.797 176.000 0.048 0.000 1.281 173 Q CA -0.112 55.721 55.803 0.050 0.000 0.994 173 Q CB 0.305 29.088 28.738 0.074 0.000 1.452 173 Q HN 0.431 nan 8.270 nan 0.000 0.570 174 I N 1.712 122.304 120.570 0.037 0.000 2.396 174 I HA 0.320 4.490 4.170 0.001 0.000 0.292 174 I C 0.318 176.461 176.117 0.042 0.000 0.999 174 I CA -0.437 60.886 61.300 0.038 0.000 1.310 174 I CB 1.115 39.131 38.000 0.026 0.000 1.404 174 I HN 0.266 nan 8.210 nan 0.000 0.496 175 I N 6.583 127.184 120.570 0.051 0.000 2.441 175 I HA 0.464 4.634 4.170 0.001 0.000 0.295 175 I C -0.906 175.246 176.117 0.059 0.000 0.994 175 I CA -0.650 60.682 61.300 0.054 0.000 1.144 175 I CB 1.906 39.942 38.000 0.059 0.000 1.314 175 I HN 0.411 nan 8.210 nan 0.000 0.445 176 L N 6.393 127.649 121.223 0.055 0.000 2.441 176 L HA 0.510 4.850 4.340 0.001 0.000 0.270 176 L C -1.152 175.753 176.870 0.057 0.000 0.973 176 L CA -0.336 54.540 54.840 0.060 0.000 0.842 176 L CB 1.235 43.326 42.059 0.053 0.000 1.239 176 L HN 0.464 nan 8.230 nan 0.000 0.406 177 E N 3.774 124.011 120.200 0.062 0.000 2.221 177 E HA 0.559 4.909 4.350 0.001 0.000 0.268 177 E C -1.247 175.387 176.600 0.056 0.000 0.933 177 E CA -0.552 55.881 56.400 0.054 0.000 0.809 177 E CB 2.213 31.943 29.700 0.049 0.000 1.190 177 E HN 0.622 nan 8.360 nan 0.000 0.406 178 E N 1.034 121.263 120.200 0.049 0.000 2.393 178 E HA 0.519 4.869 4.350 0.001 0.000 0.273 178 E C -0.360 176.266 176.600 0.043 0.000 0.918 178 E CA -0.755 55.675 56.400 0.050 0.000 0.773 178 E CB 1.736 31.466 29.700 0.050 0.000 1.275 178 E HN 0.171 nan 8.360 nan 0.000 0.451 179 L N 1.077 122.326 121.223 0.044 0.000 2.431 179 L HA 0.417 4.757 4.340 0.001 0.000 0.260 179 L C 0.563 177.453 176.870 0.034 0.000 1.098 179 L CA -0.751 54.112 54.840 0.039 0.000 0.800 179 L CB 0.498 42.583 42.059 0.043 0.000 1.210 179 L HN 0.610 nan 8.230 nan 0.000 0.465 180 E N 0.000 120.217 120.200 0.028 0.000 2.725 180 E HA 0.000 4.350 4.350 0.001 0.000 0.291 180 E CA 0.000 56.413 56.400 0.022 0.000 0.976 180 E CB 0.000 29.710 29.700 0.017 0.000 0.812 180 E HN 0.000 nan 8.360 nan 0.000 0.440