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 1g23_1_B DATA FIRST_RESID 2 DATA SEQUENCE KRKGIILAGG SGTRLHPATL AISKQLLPVY DKPXIYYPLS TLXLAGIREI DATA SEQUENCE LIISTPQDTP RFQQLLGDGS NWGLDLQYAV QPSPDGLAQA FLIGESFIGN DATA SEQUENCE DLSALVLGDN LYYGHDFHEL LGSASQRQTG ASVFAYHVLD PERYGVVEFD DATA SEQUENCE QGGKAISLEE KPLEPKSNYA VTGLYFYDQQ VVDIARDLKP SPRGELEITD DATA SEQUENCE VNRAYLERGQ LSVEIXGRGY AWLDTGTHDS LLEAGQFIAT LENRQGLKVA DATA SEQUENCE CPEEIAYRQK WIDAAQLEKL AAPLAKNGYG QYLKRLLTET VY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.601 176.600 0.001 0.000 0.988 2 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 2 K CB 0.000 32.483 32.500 -0.028 0.000 1.064 3 R N 3.289 123.804 120.500 0.025 0.000 2.474 3 R HA 0.417 4.756 4.340 -0.000 0.000 0.295 3 R C -0.742 175.580 176.300 0.037 0.000 0.980 3 R CA -0.635 55.495 56.100 0.051 0.000 0.934 3 R CB 1.213 31.577 30.300 0.107 0.000 1.101 3 R HN 0.487 nan 8.270 nan 0.000 0.469 4 K N 0.819 121.240 120.400 0.034 0.000 2.156 4 K HA 0.451 4.771 4.320 -0.000 0.000 0.250 4 K C -0.305 176.391 176.600 0.161 0.000 0.955 4 K CA -0.805 55.513 56.287 0.052 0.000 0.855 4 K CB 2.082 34.503 32.500 -0.132 0.000 1.101 4 K HN 0.697 nan 8.250 nan 0.000 0.434 5 G N 1.394 110.325 108.800 0.220 0.000 2.432 5 G HA2 0.675 4.635 3.960 -0.000 0.000 0.331 5 G HA3 0.675 4.635 3.960 -0.000 0.000 0.331 5 G C -0.792 174.178 174.900 0.118 0.000 1.170 5 G CA -0.669 44.522 45.100 0.151 0.000 0.943 5 G HN 0.454 nan 8.290 nan 0.000 0.483 6 I N 1.043 121.628 120.570 0.024 0.000 2.466 6 I HA 0.354 4.523 4.170 -0.000 0.000 0.289 6 I C -0.733 175.332 176.117 -0.087 0.000 1.026 6 I CA -0.616 60.627 61.300 -0.096 0.000 1.078 6 I CB 2.425 40.343 38.000 -0.137 0.000 1.249 6 I HN 0.196 nan 8.210 nan 0.000 0.429 7 I N 6.574 127.065 120.570 -0.132 0.000 2.330 7 I HA 0.227 4.397 4.170 -0.000 0.000 0.289 7 I C -0.596 175.448 176.117 -0.121 0.000 1.001 7 I CA -0.690 60.555 61.300 -0.092 0.000 1.193 7 I CB 1.629 39.567 38.000 -0.104 0.000 1.345 7 I HN 0.328 nan 8.210 nan 0.000 0.461 8 L N 7.672 128.857 121.223 -0.064 0.000 2.295 8 L HA 0.507 4.847 4.340 -0.000 0.000 0.288 8 L C 0.487 177.338 176.870 -0.031 0.000 1.079 8 L CA 0.286 55.090 54.840 -0.060 0.000 0.830 8 L CB 0.736 42.780 42.059 -0.026 0.000 1.200 8 L HN 0.688 nan 8.230 nan 0.000 0.438 9 A N 4.107 126.885 122.820 -0.069 0.000 2.985 9 A HA 0.710 5.030 4.320 -0.000 0.000 0.303 9 A C 0.561 178.176 177.584 0.052 0.000 1.048 9 A CA 0.141 52.159 52.037 -0.030 0.000 1.016 9 A CB -0.326 18.556 19.000 -0.196 0.000 1.118 9 A HN 0.773 nan 8.150 nan 0.000 0.529 10 G N -0.258 108.571 108.800 0.048 0.000 3.392 10 G HA2 0.635 4.595 3.960 -0.000 0.000 0.188 10 G HA3 0.635 4.595 3.960 -0.000 0.000 0.188 10 G C 0.769 175.710 174.900 0.068 0.000 1.485 10 G CA -0.018 45.125 45.100 0.072 0.000 0.943 10 G HN 1.777 nan 8.290 nan 0.000 0.627 11 G N -1.397 107.431 108.800 0.046 0.000 2.901 11 G HA2 0.093 4.053 3.960 -0.000 0.000 0.654 11 G HA3 0.093 4.053 3.960 -0.000 0.000 0.654 11 G C 1.145 176.059 174.900 0.024 0.000 1.550 11 G CA 0.803 45.920 45.100 0.030 0.000 0.978 11 G HN 1.768 nan 8.290 nan 0.000 0.566 12 S N 0.371 116.070 115.700 -0.001 0.000 2.387 12 S HA 0.327 4.797 4.470 -0.000 0.000 0.226 12 S C 2.315 176.876 174.600 -0.064 0.000 1.026 12 S CA 1.430 59.617 58.200 -0.022 0.000 0.972 12 S CB -0.368 62.806 63.200 -0.042 0.000 0.814 12 S HN 2.880 nan 8.310 nan 0.000 0.477 13 G N 0.743 109.496 108.800 -0.078 0.000 2.351 13 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.297 13 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.297 13 G C 0.321 175.089 174.900 -0.222 0.000 1.054 13 G CA 0.504 45.547 45.100 -0.096 0.000 1.123 13 G HN 0.490 nan 8.290 nan 0.000 0.512 14 T N -0.506 113.865 114.554 -0.304 0.000 3.055 14 T HA 0.026 4.376 4.350 -0.000 0.000 0.265 14 T C 2.483 177.012 174.700 -0.285 0.000 1.111 14 T CA 1.194 62.972 62.100 -0.536 0.000 1.118 14 T CB -0.062 68.607 68.868 -0.332 0.000 0.909 14 T HN 0.527 nan 8.240 nan 0.000 0.501 15 R N 0.281 120.668 120.500 -0.189 0.000 2.235 15 R HA 0.155 4.495 4.340 -0.000 0.000 0.213 15 R C 1.360 177.492 176.300 -0.280 0.000 1.059 15 R CA 0.716 56.704 56.100 -0.187 0.000 0.997 15 R CB -0.063 30.134 30.300 -0.171 0.000 0.884 15 R HN 0.356 nan 8.270 nan 0.000 0.462 16 L N -1.010 120.143 121.223 -0.117 0.000 2.640 16 L HA 0.132 4.472 4.340 -0.000 0.000 0.230 16 L C 0.191 177.301 176.870 0.400 0.000 1.123 16 L CA -0.284 54.656 54.840 0.167 0.000 0.900 16 L CB -0.031 42.101 42.059 0.121 0.000 1.146 16 L HN 0.165 nan 8.230 nan 0.000 0.484 17 H N 1.748 120.903 119.070 0.141 0.000 3.001 17 H HA -0.012 4.543 4.556 -0.000 0.000 0.334 17 H C -1.320 174.093 175.328 0.142 0.000 1.034 17 H CA -1.172 54.943 56.048 0.111 0.000 1.420 17 H CB 0.793 30.591 29.762 0.060 0.000 1.405 17 H HN 0.003 nan 8.280 nan 0.000 0.593 18 P HA 0.102 nan 4.420 nan 0.000 0.261 18 P C 1.022 178.352 177.300 0.049 0.000 1.268 18 P CA 0.276 63.389 63.100 0.021 0.000 0.833 18 P CB 0.331 32.000 31.700 -0.052 0.000 1.231 19 A N 1.058 123.919 122.820 0.068 0.000 1.927 19 A HA -0.212 4.108 4.320 -0.000 0.000 0.220 19 A C 2.014 179.643 177.584 0.076 0.000 1.185 19 A CA 2.678 54.739 52.037 0.038 0.000 0.639 19 A CB -1.858 17.157 19.000 0.024 0.000 0.820 19 A HN 0.368 nan 8.150 nan 0.000 0.451 20 T N -1.602 113.044 114.554 0.154 0.000 3.129 20 T HA 0.266 4.616 4.350 -0.000 0.000 0.251 20 T C 1.444 176.224 174.700 0.133 0.000 1.117 20 T CA 0.542 62.729 62.100 0.145 0.000 1.034 20 T CB -0.277 68.690 68.868 0.164 0.000 0.968 20 T HN 0.314 nan 8.240 nan 0.000 0.526 21 L N 0.347 121.617 121.223 0.079 0.000 2.265 21 L HA 0.001 4.341 4.340 -0.000 0.000 0.215 21 L C 2.880 179.751 176.870 0.002 0.000 1.117 21 L CA 1.207 56.044 54.840 -0.005 0.000 0.782 21 L CB -0.435 41.565 42.059 -0.098 0.000 0.914 21 L HN 0.426 nan 8.230 nan 0.000 0.441 22 A N -0.908 121.916 122.820 0.006 0.000 2.063 22 A HA 0.374 4.694 4.320 -0.000 0.000 0.211 22 A C 0.766 178.341 177.584 -0.015 0.000 1.177 22 A CA 0.498 52.529 52.037 -0.010 0.000 0.759 22 A CB 0.264 19.254 19.000 -0.015 0.000 0.857 22 A HN 0.255 nan 8.150 nan 0.000 0.468 23 I N -2.731 117.838 120.570 -0.002 0.000 3.149 23 I HA 0.263 4.433 4.170 -0.000 0.000 0.310 23 I C 0.064 176.182 176.117 0.001 0.000 1.343 23 I CA -0.624 60.663 61.300 -0.022 0.000 0.955 23 I CB 1.749 39.725 38.000 -0.041 0.000 1.309 23 I HN -0.050 nan 8.210 nan 0.000 0.478 24 S N 1.310 116.994 115.700 -0.027 0.000 2.579 24 S HA 0.128 4.598 4.470 -0.000 0.000 0.275 24 S C 1.163 175.794 174.600 0.051 0.000 1.345 24 S CA 0.067 58.282 58.200 0.024 0.000 1.031 24 S CB 0.726 63.952 63.200 0.042 0.000 0.892 24 S HN 0.758 nan 8.310 nan 0.000 0.529 25 K N 1.824 122.273 120.400 0.083 0.000 2.074 25 K HA -0.186 4.134 4.320 -0.000 0.000 0.209 25 K C 1.637 178.309 176.600 0.120 0.000 1.048 25 K CA 1.950 58.288 56.287 0.086 0.000 0.926 25 K CB -0.215 32.328 32.500 0.073 0.000 0.713 25 K HN 0.689 nan 8.250 nan 0.000 0.444 26 Q N 0.122 120.044 119.800 0.204 0.000 2.482 26 Q HA 0.066 4.405 4.340 -0.000 0.000 0.209 26 Q C 1.207 177.386 176.000 0.299 0.000 0.961 26 Q CA 0.440 56.419 55.803 0.293 0.000 0.945 26 Q CB 0.299 29.280 28.738 0.405 0.000 1.012 26 Q HN 0.339 nan 8.270 nan 0.000 0.515 27 L N -0.779 120.523 121.223 0.131 0.000 2.590 27 L HA 0.198 4.538 4.340 -0.000 0.000 0.227 27 L C 0.113 177.000 176.870 0.027 0.000 1.099 27 L CA -0.161 54.701 54.840 0.037 0.000 0.872 27 L CB 0.204 42.190 42.059 -0.122 0.000 1.088 27 L HN 0.159 nan 8.230 nan 0.000 0.479 28 L N 1.307 122.556 121.223 0.043 0.000 2.467 28 L HA 0.178 4.518 4.340 -0.000 0.000 0.270 28 L C -1.988 174.903 176.870 0.034 0.000 1.205 28 L CA -1.761 53.095 54.840 0.027 0.000 0.828 28 L CB -0.318 41.762 42.059 0.035 0.000 1.101 28 L HN -0.158 nan 8.230 nan 0.000 0.479 29 P HA 0.158 nan 4.420 nan 0.000 0.277 29 P C -0.875 176.458 177.300 0.054 0.000 1.240 29 P CA -0.307 62.808 63.100 0.024 0.000 0.798 29 P CB 1.280 32.973 31.700 -0.010 0.000 0.979 30 V N 4.934 124.912 119.914 0.107 0.000 2.304 30 V HA 0.143 4.263 4.120 -0.000 0.000 0.278 30 V C 0.465 176.695 176.094 0.227 0.000 1.018 30 V CA -0.002 62.347 62.300 0.082 0.000 0.814 30 V CB -0.365 31.387 31.823 -0.119 0.000 1.021 30 V HN 0.702 nan 8.190 nan 0.000 0.440 31 Y N 4.678 125.002 120.300 0.039 0.000 2.745 31 Y HA -0.409 4.141 4.550 -0.000 0.000 0.477 31 Y C 1.295 177.227 175.900 0.053 0.000 1.099 31 Y CA 2.545 60.673 58.100 0.047 0.000 2.900 31 Y CB -0.845 37.652 38.460 0.062 0.000 1.080 31 Y HN 0.756 nan 8.280 nan 0.000 0.599 32 D N 1.077 121.373 120.400 -0.173 0.000 2.540 32 D HA 0.229 4.868 4.640 -0.000 0.000 0.229 32 D C -0.131 176.105 176.300 -0.107 0.000 1.250 32 D CA 0.471 54.272 54.000 -0.331 0.000 0.817 32 D CB 0.127 40.615 40.800 -0.519 0.000 1.060 32 D HN 0.727 nan 8.370 nan 0.000 0.508 33 K N -1.020 119.363 120.400 -0.029 0.000 2.579 33 K HA 0.560 4.879 4.320 -0.000 0.000 0.284 33 K C -3.459 173.050 176.600 -0.151 0.000 0.990 33 K CA -1.590 54.583 56.287 -0.190 0.000 0.880 33 K CB 1.635 34.038 32.500 -0.161 0.000 1.488 33 K HN -0.336 nan 8.250 nan 0.000 0.425 37 Y N 0.867 121.322 120.300 0.257 0.000 2.293 37 Y HA -0.174 4.376 4.550 -0.000 0.000 0.291 37 Y C 2.103 178.030 175.900 0.044 0.000 1.137 37 Y CA 1.784 59.955 58.100 0.118 0.000 1.202 37 Y CB -0.946 37.492 38.460 -0.037 0.000 0.990 37 Y HN 0.277 nan 8.280 nan 0.000 0.537 38 Y N 0.291 120.791 120.300 0.333 0.000 2.049 38 Y HA -0.199 4.351 4.550 -0.000 0.000 0.277 38 Y C 0.088 176.139 175.900 0.252 0.000 1.143 38 Y CA 1.846 60.102 58.100 0.260 0.000 1.115 38 Y CB -2.219 36.364 38.460 0.206 0.000 0.975 38 Y HN 0.067 nan 8.280 nan 0.000 0.487 39 P HA -0.168 nan 4.420 nan 0.000 0.218 39 P C 1.848 179.284 177.300 0.226 0.000 1.149 39 P CA 1.314 64.596 63.100 0.305 0.000 0.817 39 P CB -0.060 31.788 31.700 0.246 0.000 0.785 40 L N 1.251 122.600 121.223 0.210 0.000 2.042 40 L HA -0.147 4.193 4.340 -0.000 0.000 0.210 40 L C 2.554 179.521 176.870 0.163 0.000 1.076 40 L CA 2.638 57.577 54.840 0.166 0.000 0.749 40 L CB -1.474 40.689 42.059 0.174 0.000 0.893 40 L HN 0.031 nan 8.230 nan 0.000 0.432 41 S N -2.941 112.852 115.700 0.155 0.000 2.428 41 S HA -0.135 4.334 4.470 -0.000 0.000 0.230 41 S C 1.819 176.529 174.600 0.182 0.000 1.014 41 S CA 1.175 59.452 58.200 0.128 0.000 0.957 41 S CB -0.931 62.313 63.200 0.074 0.000 0.784 41 S HN 0.522 nan 8.310 nan 0.000 0.499 42 T N 2.972 117.667 114.554 0.234 0.000 2.674 42 T HA 0.143 4.493 4.350 -0.000 0.000 0.265 42 T C 0.993 175.780 174.700 0.146 0.000 1.039 42 T CA 0.956 63.208 62.100 0.253 0.000 1.150 42 T CB -0.580 68.469 68.868 0.302 0.000 0.864 42 T HN 0.325 nan 8.240 nan 0.000 0.427 46 A N 0.538 123.349 122.820 -0.014 0.000 2.259 46 A HA 0.492 4.812 4.320 -0.000 0.000 0.208 46 A C 1.689 179.299 177.584 0.043 0.000 1.201 46 A CA 1.096 53.117 52.037 -0.027 0.000 0.824 46 A CB -0.529 18.546 19.000 0.123 0.000 0.838 46 A HN 0.776 nan 8.150 nan 0.000 0.485 47 G N -1.023 107.858 108.800 0.136 0.000 2.141 47 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.242 47 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.242 47 G C 0.044 175.125 174.900 0.301 0.000 0.982 47 G CA 0.240 45.502 45.100 0.270 0.000 0.662 47 G HN 0.470 nan 8.290 nan 0.000 0.527 48 I N 0.241 120.969 120.570 0.263 0.000 2.315 48 I HA 0.389 4.559 4.170 -0.000 0.000 0.291 48 I C 1.464 177.615 176.117 0.057 0.000 1.006 48 I CA -0.693 60.690 61.300 0.139 0.000 1.265 48 I CB 1.275 39.350 38.000 0.126 0.000 1.387 48 I HN 0.068 nan 8.210 nan 0.000 0.475 49 R N 3.450 123.856 120.500 -0.156 0.000 2.335 49 R HA 0.137 4.477 4.340 -0.000 0.000 0.210 49 R C 0.211 176.424 176.300 -0.144 0.000 0.892 49 R CA 0.038 55.935 56.100 -0.338 0.000 1.048 49 R CB 0.554 30.438 30.300 -0.693 0.000 1.067 49 R HN 0.541 nan 8.270 nan 0.000 0.524 50 E N 1.784 121.954 120.200 -0.050 0.000 2.102 50 E HA 0.337 4.687 4.350 -0.000 0.000 0.263 50 E C -1.128 175.577 176.600 0.176 0.000 0.894 50 E CA -0.280 56.142 56.400 0.038 0.000 0.746 50 E CB 0.763 30.468 29.700 0.008 0.000 1.129 50 E HN 0.054 nan 8.360 nan 0.000 0.416 51 I N 4.819 125.463 120.570 0.122 0.000 2.533 51 I HA 0.277 4.447 4.170 -0.000 0.000 0.290 51 I C -1.015 174.960 176.117 -0.237 0.000 1.056 51 I CA -1.213 60.109 61.300 0.037 0.000 1.057 51 I CB 1.834 39.817 38.000 -0.028 0.000 1.240 51 I HN 0.491 nan 8.210 nan 0.000 0.423 52 L N 7.728 128.611 121.223 -0.566 0.000 2.282 52 L HA 0.582 4.922 4.340 -0.000 0.000 0.288 52 L C -0.821 175.724 176.870 -0.542 0.000 1.033 52 L CA 0.073 54.404 54.840 -0.848 0.000 0.807 52 L CB 0.981 42.117 42.059 -1.537 0.000 1.209 52 L HN 0.397 nan 8.230 nan 0.000 0.423 53 I N 6.311 126.557 120.570 -0.540 0.000 2.354 53 I HA 0.380 4.549 4.170 -0.000 0.000 0.292 53 I C -0.450 175.502 176.117 -0.275 0.000 0.989 53 I CA -0.326 60.724 61.300 -0.415 0.000 1.188 53 I CB 1.331 39.027 38.000 -0.506 0.000 1.342 53 I HN 0.509 nan 8.210 nan 0.000 0.457 54 I N 5.355 125.794 120.570 -0.219 0.000 2.404 54 I HA 0.453 4.623 4.170 -0.000 0.000 0.293 54 I C 0.035 176.108 176.117 -0.073 0.000 0.992 54 I CA -0.038 61.187 61.300 -0.125 0.000 1.149 54 I CB 1.885 39.806 38.000 -0.131 0.000 1.315 54 I HN 0.525 nan 8.210 nan 0.000 0.446 55 S N 2.731 118.441 115.700 0.017 0.000 2.752 55 S HA 0.508 4.978 4.470 -0.000 0.000 0.284 55 S C -0.401 174.260 174.600 0.103 0.000 1.189 55 S CA -0.496 57.759 58.200 0.092 0.000 0.835 55 S CB 1.704 65.043 63.200 0.232 0.000 1.192 55 S HN 0.743 nan 8.310 nan 0.000 0.506 56 T N 0.740 115.369 114.554 0.125 0.000 2.802 56 T HA 0.346 4.696 4.350 -0.000 0.000 0.305 56 T C -2.099 172.652 174.700 0.086 0.000 1.053 56 T CA -0.764 61.388 62.100 0.086 0.000 1.058 56 T CB 0.145 69.060 68.868 0.077 0.000 0.988 56 T HN 0.324 nan 8.240 nan 0.000 0.539 57 P HA -0.128 nan 4.420 nan 0.000 0.217 57 P C 1.908 179.229 177.300 0.036 0.000 1.150 57 P CA 0.956 64.081 63.100 0.043 0.000 0.832 57 P CB -0.011 31.706 31.700 0.029 0.000 0.787 58 Q N -0.564 119.257 119.800 0.034 0.000 2.172 58 Q HA -0.114 4.226 4.340 -0.000 0.000 0.200 58 Q C 1.211 177.216 176.000 0.008 0.000 0.964 58 Q CA 1.527 57.340 55.803 0.016 0.000 0.855 58 Q CB -1.372 27.374 28.738 0.013 0.000 0.918 58 Q HN 0.305 nan 8.270 nan 0.000 0.444 59 D N 0.904 121.329 120.400 0.043 0.000 2.213 59 D HA -0.017 4.623 4.640 -0.000 0.000 0.205 59 D C 1.554 177.903 176.300 0.081 0.000 0.961 59 D CA 1.216 55.228 54.000 0.020 0.000 0.853 59 D CB 0.050 40.911 40.800 0.103 0.000 0.967 59 D HN 0.236 nan 8.370 nan 0.000 0.496 60 T N 2.050 116.710 114.554 0.177 0.000 2.592 60 T HA -0.165 4.185 4.350 -0.000 0.000 0.267 60 T C -0.876 173.853 174.700 0.050 0.000 1.060 60 T CA 1.727 63.949 62.100 0.204 0.000 1.167 60 T CB -1.213 67.727 68.868 0.119 0.000 0.863 60 T HN 0.161 nan 8.240 nan 0.000 0.431 61 P HA -0.090 nan 4.420 nan 0.000 0.216 61 P C 1.462 178.699 177.300 -0.105 0.000 1.150 61 P CA 1.380 64.423 63.100 -0.095 0.000 0.843 61 P CB -0.093 31.564 31.700 -0.070 0.000 0.787 62 R N -1.350 119.081 120.500 -0.114 0.000 2.070 62 R HA -0.079 4.261 4.340 -0.000 0.000 0.232 62 R C 2.422 178.637 176.300 -0.141 0.000 1.138 62 R CA 1.419 57.412 56.100 -0.177 0.000 0.936 62 R CB -1.239 28.877 30.300 -0.306 0.000 0.839 62 R HN 0.176 nan 8.270 nan 0.000 0.429 63 F N 1.455 121.419 119.950 0.023 0.000 2.115 63 F HA -0.329 4.198 4.527 -0.000 0.000 0.300 63 F C 2.862 178.683 175.800 0.035 0.000 1.092 63 F CA 1.493 59.553 58.000 0.100 0.000 1.245 63 F CB -0.238 38.889 39.000 0.211 0.000 0.995 63 F HN 0.182 nan 8.300 nan 0.000 0.481 64 Q N -0.119 119.661 119.800 -0.032 0.000 2.119 64 Q HA -0.272 4.068 4.340 -0.000 0.000 0.201 64 Q C 2.245 178.146 176.000 -0.165 0.000 0.972 64 Q CA 1.415 56.964 55.803 -0.423 0.000 0.847 64 Q CB -0.227 28.112 28.738 -0.665 0.000 0.903 64 Q HN 0.492 nan 8.270 nan 0.000 0.433 65 Q N 0.054 119.792 119.800 -0.104 0.000 2.291 65 Q HA -0.176 4.163 4.340 -0.000 0.000 0.206 65 Q C 1.801 177.787 176.000 -0.022 0.000 0.976 65 Q CA 0.861 56.624 55.803 -0.067 0.000 0.875 65 Q CB 0.160 28.857 28.738 -0.069 0.000 0.927 65 Q HN 0.322 nan 8.270 nan 0.000 0.450 66 L N -1.083 120.157 121.223 0.029 0.000 2.316 66 L HA 0.127 4.466 4.340 -0.000 0.000 0.207 66 L C 1.402 178.314 176.870 0.069 0.000 1.070 66 L CA 1.052 55.938 54.840 0.077 0.000 0.820 66 L CB 0.259 42.404 42.059 0.144 0.000 0.992 66 L HN 0.180 nan 8.230 nan 0.000 0.466 67 L N -0.799 120.471 121.223 0.079 0.000 2.556 67 L HA 0.469 4.809 4.340 -0.000 0.000 0.226 67 L C 1.412 178.201 176.870 -0.136 0.000 1.089 67 L CA 0.227 55.024 54.840 -0.071 0.000 0.864 67 L CB -0.608 41.493 42.059 0.071 0.000 1.067 67 L HN 0.421 nan 8.230 nan 0.000 0.477 68 G N 2.274 111.060 108.800 -0.024 0.000 2.564 68 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.273 68 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.273 68 G C 0.224 175.163 174.900 0.066 0.000 1.242 68 G CA 0.437 45.517 45.100 -0.034 0.000 0.951 68 G HN 0.494 nan 8.290 nan 0.000 0.564 69 D N 0.346 120.752 120.400 0.010 0.000 2.349 69 D HA 0.400 5.040 4.640 -0.000 0.000 0.214 69 D C 1.814 178.101 176.300 -0.022 0.000 1.063 69 D CA 1.248 55.278 54.000 0.050 0.000 0.847 69 D CB -0.170 40.651 40.800 0.035 0.000 0.933 69 D HN 2.219 nan 8.370 nan 0.000 0.513 70 G N 0.406 109.138 108.800 -0.113 0.000 2.205 70 G HA2 -0.397 3.562 3.960 -0.000 0.000 0.261 70 G HA3 -0.397 3.562 3.960 -0.000 0.000 0.261 70 G C 1.363 176.222 174.900 -0.068 0.000 0.980 70 G CA 0.899 45.917 45.100 -0.138 0.000 0.632 70 G HN 0.602 nan 8.290 nan 0.000 0.533 71 S N 0.782 116.452 115.700 -0.049 0.000 2.382 71 S HA -0.143 4.327 4.470 -0.000 0.000 0.228 71 S C 1.909 176.535 174.600 0.043 0.000 1.027 71 S CA 1.550 59.752 58.200 0.004 0.000 0.991 71 S CB -0.332 62.869 63.200 0.002 0.000 0.823 71 S HN 0.485 nan 8.310 nan 0.000 0.469 72 N N 0.470 119.163 118.700 -0.012 0.000 2.289 72 N HA -0.045 4.695 4.740 -0.000 0.000 0.184 72 N C 0.277 176.003 175.510 0.359 0.000 1.016 72 N CA 0.960 54.065 53.050 0.091 0.000 0.872 72 N CB -0.318 38.178 38.487 0.013 0.000 0.973 72 N HN 0.626 nan 8.380 nan 0.000 0.433 73 W N 0.119 121.473 121.300 0.090 0.000 3.223 73 W HA 0.449 5.109 4.660 -0.000 0.000 0.389 73 W C 1.142 177.768 176.519 0.179 0.000 1.118 73 W CA -0.410 57.012 57.345 0.128 0.000 1.902 73 W CB -0.889 28.637 29.460 0.110 0.000 1.094 73 W HN 0.057 nan 8.180 nan 0.000 0.666 74 G N 0.843 109.832 108.800 0.315 0.000 2.153 74 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.252 74 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.252 74 G C 0.053 174.984 174.900 0.052 0.000 0.994 74 G CA 0.361 45.581 45.100 0.201 0.000 0.698 74 G HN 0.219 nan 8.290 nan 0.000 0.521 75 L N -0.835 120.440 121.223 0.087 0.000 2.335 75 L HA 0.771 5.111 4.340 -0.000 0.000 0.268 75 L C -0.117 176.733 176.870 -0.033 0.000 1.016 75 L CA -1.034 53.801 54.840 -0.009 0.000 0.805 75 L CB 1.361 43.471 42.059 0.086 0.000 1.311 75 L HN 0.090 nan 8.230 nan 0.000 0.456 76 D N 1.127 121.499 120.400 -0.048 0.000 2.420 76 D HA 0.426 5.066 4.640 -0.000 0.000 0.255 76 D C -1.184 175.102 176.300 -0.022 0.000 1.185 76 D CA -0.204 53.781 54.000 -0.025 0.000 0.904 76 D CB 0.645 41.431 40.800 -0.024 0.000 1.102 76 D HN 0.267 nan 8.370 nan 0.000 0.534 77 L N 2.607 123.801 121.223 -0.048 0.000 2.322 77 L HA 0.542 4.882 4.340 -0.000 0.000 0.279 77 L C 0.396 177.160 176.870 -0.176 0.000 1.036 77 L CA -0.682 54.068 54.840 -0.150 0.000 0.807 77 L CB 1.688 43.636 42.059 -0.185 0.000 1.226 77 L HN 0.328 nan 8.230 nan 0.000 0.433 78 Q N 1.210 120.790 119.800 -0.367 0.000 2.528 78 Q HA 0.593 4.932 4.340 -0.000 0.000 0.289 78 Q C -1.855 173.802 176.000 -0.571 0.000 1.091 78 Q CA -0.747 54.898 55.803 -0.263 0.000 0.797 78 Q CB 3.099 31.766 28.738 -0.118 0.000 1.466 78 Q HN 0.335 nan 8.270 nan 0.000 0.436 79 Y N -0.720 119.515 120.300 -0.109 0.000 2.576 79 Y HA 0.866 5.415 4.550 -0.000 0.000 0.346 79 Y C -0.467 175.377 175.900 -0.094 0.000 1.018 79 Y CA -0.797 57.241 58.100 -0.102 0.000 1.050 79 Y CB 2.443 40.878 38.460 -0.041 0.000 1.280 79 Y HN 0.705 nan 8.280 nan 0.000 0.474 80 A N 0.490 123.348 122.820 0.063 0.000 2.601 80 A HA 0.797 5.117 4.320 -0.000 0.000 0.291 80 A C -2.171 175.426 177.584 0.022 0.000 1.075 80 A CA -0.689 51.356 52.037 0.014 0.000 0.671 80 A CB 1.041 20.008 19.000 -0.056 0.000 1.277 80 A HN 0.454 nan 8.150 nan 0.000 0.417 81 V N 0.705 120.630 119.914 0.018 0.000 2.715 81 V HA 0.617 4.737 4.120 -0.000 0.000 0.310 81 V C -0.138 175.962 176.094 0.010 0.000 1.054 81 V CA -0.404 61.912 62.300 0.027 0.000 0.928 81 V CB 1.821 33.663 31.823 0.032 0.000 1.007 81 V HN 0.881 nan 8.190 nan 0.000 0.437 82 Q N 4.573 124.382 119.800 0.016 0.000 2.456 82 Q HA 0.341 4.680 4.340 -0.000 0.000 0.252 82 Q C -1.990 174.020 176.000 0.018 0.000 1.042 82 Q CA -1.715 54.093 55.803 0.008 0.000 0.766 82 Q CB 1.995 30.733 28.738 0.001 0.000 1.196 82 Q HN 0.460 nan 8.270 nan 0.000 0.504 83 P HA -0.147 nan 4.420 nan 0.000 0.217 83 P C -0.079 177.232 177.300 0.018 0.000 1.151 83 P CA 1.053 64.164 63.100 0.018 0.000 0.849 83 P CB 0.303 32.012 31.700 0.014 0.000 0.787 84 S N -2.539 113.170 115.700 0.015 0.000 2.533 84 S HA 0.478 4.948 4.470 -0.000 0.000 0.271 84 S C -3.022 171.585 174.600 0.013 0.000 1.143 84 S CA -1.696 56.513 58.200 0.015 0.000 0.891 84 S CB 1.283 64.491 63.200 0.013 0.000 1.105 84 S HN -0.266 nan 8.310 nan 0.000 0.468 85 P HA 0.302 nan 4.420 nan 0.000 0.241 85 P C -0.717 176.591 177.300 0.012 0.000 1.760 85 P CA -0.046 63.062 63.100 0.013 0.000 1.081 85 P CB -0.360 31.348 31.700 0.013 0.000 1.975 86 D N 1.435 121.842 120.400 0.012 0.000 2.395 86 D HA 0.322 4.961 4.640 -0.000 0.000 0.226 86 D C 1.082 177.391 176.300 0.014 0.000 1.146 86 D CA 0.425 54.432 54.000 0.012 0.000 0.830 86 D CB 0.117 40.923 40.800 0.010 0.000 0.958 86 D HN 0.351 nan 8.370 nan 0.000 0.501 87 G N 0.220 109.030 108.800 0.017 0.000 2.697 87 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.684 87 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.684 87 G C 0.586 175.498 174.900 0.020 0.000 1.274 87 G CA -0.857 44.257 45.100 0.023 0.000 0.806 87 G HN 0.137 nan 8.290 nan 0.000 0.644 88 L N 1.133 122.373 121.223 0.029 0.000 2.079 88 L HA -0.103 4.237 4.340 -0.000 0.000 0.210 88 L C 3.251 180.129 176.870 0.014 0.000 1.081 88 L CA 2.135 56.986 54.840 0.018 0.000 0.752 88 L CB -0.748 41.334 42.059 0.040 0.000 0.896 88 L HN 0.923 nan 8.230 nan 0.000 0.433 89 A N -0.469 122.383 122.820 0.054 0.000 2.024 89 A HA -0.249 4.070 4.320 -0.000 0.000 0.220 89 A C 2.254 179.907 177.584 0.116 0.000 1.164 89 A CA 1.416 53.534 52.037 0.135 0.000 0.643 89 A CB -0.493 18.556 19.000 0.083 0.000 0.806 89 A HN 0.491 nan 8.150 nan 0.000 0.451 90 Q N -0.910 118.911 119.800 0.035 0.000 2.297 90 Q HA -0.169 4.171 4.340 -0.000 0.000 0.208 90 Q C 2.319 178.294 176.000 -0.041 0.000 0.981 90 Q CA 0.972 56.782 55.803 0.012 0.000 0.876 90 Q CB -0.359 28.378 28.738 -0.001 0.000 0.921 90 Q HN 0.746 nan 8.270 nan 0.000 0.446 91 A N 0.162 122.899 122.820 -0.139 0.000 1.948 91 A HA -0.203 4.117 4.320 -0.000 0.000 0.220 91 A C 1.602 178.963 177.584 -0.373 0.000 1.177 91 A CA 1.363 53.214 52.037 -0.310 0.000 0.636 91 A CB -0.815 17.891 19.000 -0.490 0.000 0.815 91 A HN 0.400 nan 8.150 nan 0.000 0.449 92 F N -0.258 119.682 119.950 -0.017 0.000 2.407 92 F HA 0.013 4.540 4.527 -0.000 0.000 0.299 92 F C 2.006 177.804 175.800 -0.002 0.000 1.097 92 F CA 0.723 58.715 58.000 -0.012 0.000 1.422 92 F CB -0.241 38.721 39.000 -0.063 0.000 1.067 92 F HN 0.115 nan 8.300 nan 0.000 0.539 93 L N -0.429 120.863 121.223 0.115 0.000 2.034 93 L HA -0.130 4.210 4.340 -0.000 0.000 0.203 93 L C 2.336 179.230 176.870 0.040 0.000 1.074 93 L CA 1.138 56.020 54.840 0.070 0.000 0.748 93 L CB -0.791 41.296 42.059 0.046 0.000 0.905 93 L HN 0.030 nan 8.230 nan 0.000 0.439 94 I N 0.475 121.048 120.570 0.006 0.000 2.300 94 I HA -0.274 3.896 4.170 -0.000 0.000 0.252 94 I C 2.055 178.173 176.117 0.001 0.000 1.119 94 I CA 1.709 63.004 61.300 -0.008 0.000 1.384 94 I CB -0.453 37.522 38.000 -0.042 0.000 1.062 94 I HN 0.332 nan 8.210 nan 0.000 0.426 95 G N -0.990 107.813 108.800 0.005 0.000 3.126 95 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.224 95 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.224 95 G C 1.193 176.193 174.900 0.167 0.000 1.142 95 G CA -0.045 45.094 45.100 0.065 0.000 0.759 95 G HN 0.371 nan 8.290 nan 0.000 0.550 96 E N 1.522 121.797 120.200 0.125 0.000 2.108 96 E HA -0.291 4.059 4.350 -0.000 0.000 0.203 96 E C 2.521 179.186 176.600 0.108 0.000 1.022 96 E CA 2.042 58.513 56.400 0.119 0.000 0.823 96 E CB -0.011 29.738 29.700 0.082 0.000 0.744 96 E HN 0.515 nan 8.360 nan 0.000 0.456 97 S N -0.623 115.142 115.700 0.108 0.000 2.446 97 S HA -0.093 4.377 4.470 -0.000 0.000 0.225 97 S C 1.808 176.475 174.600 0.112 0.000 1.016 97 S CA 0.468 58.721 58.200 0.088 0.000 0.943 97 S CB -0.434 62.809 63.200 0.071 0.000 0.786 97 S HN 0.469 nan 8.310 nan 0.000 0.508 98 F N 2.278 122.233 119.950 0.008 0.000 2.234 98 F HA 0.213 4.740 4.527 -0.000 0.000 0.299 98 F C 1.672 177.478 175.800 0.011 0.000 1.087 98 F CA 0.822 58.823 58.000 0.001 0.000 1.340 98 F CB -0.273 38.718 39.000 -0.015 0.000 1.031 98 F HN 0.135 nan 8.300 nan 0.000 0.500 99 I N 0.265 120.808 120.570 -0.045 0.000 2.286 99 I HA 0.004 4.174 4.170 -0.000 0.000 0.245 99 I C 2.061 178.098 176.117 -0.134 0.000 1.104 99 I CA 0.862 62.076 61.300 -0.144 0.000 1.397 99 I CB -1.190 36.864 38.000 0.090 0.000 1.072 99 I HN 0.430 nan 8.210 nan 0.000 0.417 100 G N 1.358 110.125 108.800 -0.055 0.000 2.594 100 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.297 100 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.297 100 G C 0.344 175.228 174.900 -0.026 0.000 1.273 100 G CA 0.449 45.525 45.100 -0.041 0.000 0.974 100 G HN 0.375 nan 8.290 nan 0.000 0.552 101 N N 2.495 121.177 118.700 -0.031 0.000 2.378 101 N HA 0.201 4.940 4.740 -0.000 0.000 0.243 101 N C -0.357 175.143 175.510 -0.016 0.000 1.137 101 N CA 0.335 53.375 53.050 -0.016 0.000 0.862 101 N CB 0.104 38.583 38.487 -0.014 0.000 1.116 101 N HN 0.447 nan 8.380 nan 0.000 0.499 102 D N 0.048 120.432 120.400 -0.027 0.000 2.442 102 D HA 0.346 4.986 4.640 -0.000 0.000 0.254 102 D C 0.729 177.042 176.300 0.021 0.000 1.069 102 D CA -0.478 53.510 54.000 -0.020 0.000 1.017 102 D CB 1.909 42.669 40.800 -0.065 0.000 1.172 102 D HN -0.077 nan 8.370 nan 0.000 0.561 103 L N 0.483 121.727 121.223 0.035 0.000 2.452 103 L HA 0.266 4.605 4.340 -0.000 0.000 0.267 103 L C 0.921 177.853 176.870 0.103 0.000 1.188 103 L CA 0.181 55.068 54.840 0.079 0.000 0.821 103 L CB 0.695 42.797 42.059 0.073 0.000 1.102 103 L HN 0.447 nan 8.230 nan 0.000 0.470 104 S N 0.722 116.523 115.700 0.169 0.000 2.705 104 S HA 0.950 5.419 4.470 -0.000 0.000 0.280 104 S C -1.085 173.632 174.600 0.196 0.000 1.174 104 S CA -0.425 57.897 58.200 0.203 0.000 0.823 104 S CB 2.174 65.550 63.200 0.292 0.000 1.162 104 S HN 0.868 nan 8.310 nan 0.000 0.487 105 A N 0.044 122.951 122.820 0.145 0.000 2.574 105 A HA 0.804 5.124 4.320 -0.000 0.000 0.297 105 A C -1.880 175.729 177.584 0.042 0.000 1.062 105 A CA -0.627 51.369 52.037 -0.068 0.000 0.686 105 A CB 1.613 20.395 19.000 -0.364 0.000 1.285 105 A HN 1.606 nan 8.150 nan 0.000 0.403 106 L N 1.853 123.112 121.223 0.059 0.000 2.409 106 L HA 0.837 5.177 4.340 -0.000 0.000 0.272 106 L C -1.470 175.489 176.870 0.148 0.000 0.980 106 L CA -0.575 54.356 54.840 0.152 0.000 0.826 106 L CB 1.752 44.018 42.059 0.345 0.000 1.268 106 L HN 0.922 nan 8.230 nan 0.000 0.407 107 V N 6.033 126.004 119.914 0.094 0.000 2.735 107 V HA 0.580 4.700 4.120 -0.000 0.000 0.310 107 V C -0.635 175.551 176.094 0.154 0.000 1.061 107 V CA -0.684 61.691 62.300 0.126 0.000 0.913 107 V CB 2.201 34.079 31.823 0.092 0.000 1.005 107 V HN 0.766 nan 8.190 nan 0.000 0.428 108 L N 5.254 126.602 121.223 0.209 0.000 2.350 108 L HA 0.437 4.777 4.340 -0.000 0.000 0.275 108 L C 1.755 178.717 176.870 0.154 0.000 1.099 108 L CA 0.250 55.198 54.840 0.180 0.000 0.808 108 L CB 1.138 43.334 42.059 0.227 0.000 1.149 108 L HN 0.814 nan 8.230 nan 0.000 0.442 109 G N 0.656 109.521 108.800 0.109 0.000 2.625 109 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.214 109 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.214 109 G C 0.581 175.553 174.900 0.120 0.000 1.132 109 G CA 0.531 45.695 45.100 0.107 0.000 0.782 109 G HN 0.855 nan 8.290 nan 0.000 0.538 110 D N -1.057 119.402 120.400 0.098 0.000 2.571 110 D HA 0.058 4.698 4.640 -0.000 0.000 0.239 110 D C -0.052 176.243 176.300 -0.009 0.000 1.267 110 D CA -0.596 53.431 54.000 0.045 0.000 0.823 110 D CB -0.778 40.038 40.800 0.026 0.000 1.056 110 D HN 0.144 nan 8.370 nan 0.000 0.494 111 N N 0.701 119.430 118.700 0.047 0.000 2.430 111 N HA 0.465 5.205 4.740 -0.000 0.000 0.292 111 N C -1.200 174.259 175.510 -0.085 0.000 1.051 111 N CA -0.614 52.417 53.050 -0.031 0.000 0.917 111 N CB 2.275 40.867 38.487 0.176 0.000 1.164 111 N HN 0.100 nan 8.380 nan 0.000 0.484 112 L N 3.256 124.289 121.223 -0.317 0.000 2.409 112 L HA 0.486 4.826 4.340 -0.000 0.000 0.272 112 L C -1.723 174.962 176.870 -0.309 0.000 0.980 112 L CA -0.684 54.044 54.840 -0.187 0.000 0.826 112 L CB 1.098 42.992 42.059 -0.275 0.000 1.268 112 L HN 0.552 nan 8.230 nan 0.000 0.407 113 Y N 4.087 124.410 120.300 0.037 0.000 2.446 113 Y HA 0.572 5.122 4.550 -0.000 0.000 0.345 113 Y C -0.996 174.830 175.900 -0.123 0.000 0.984 113 Y CA -0.516 57.481 58.100 -0.171 0.000 1.058 113 Y CB 2.121 40.299 38.460 -0.471 0.000 1.220 113 Y HN 0.515 nan 8.280 nan 0.000 0.455 114 Y N 0.749 120.999 120.300 -0.084 0.000 2.519 114 Y HA 0.774 5.324 4.550 -0.000 0.000 0.336 114 Y C -0.609 175.395 175.900 0.174 0.000 1.089 114 Y CA -0.729 57.409 58.100 0.063 0.000 1.025 114 Y CB 2.236 40.839 38.460 0.239 0.000 1.318 114 Y HN 0.802 nan 8.280 nan 0.000 0.452 115 G N 2.692 111.004 108.800 -0.814 0.000 2.312 115 G HA2 0.172 4.132 3.960 -0.000 0.000 0.347 115 G HA3 0.172 4.132 3.960 -0.000 0.000 0.347 115 G C -2.204 172.655 174.900 -0.068 0.000 1.564 115 G CA -1.151 43.700 45.100 -0.415 0.000 0.981 115 G HN 1.063 nan 8.290 nan 0.000 0.678 116 H N 1.011 119.961 119.070 -0.199 0.000 3.034 116 H HA 0.374 4.930 4.556 -0.000 0.000 0.324 116 H C 1.060 176.445 175.328 0.095 0.000 1.015 116 H CA 1.892 57.901 56.048 -0.065 0.000 1.429 116 H CB 0.623 30.314 29.762 -0.118 0.000 1.429 116 H HN 0.680 nan 8.280 nan 0.000 0.585 117 D N 2.940 123.001 120.400 -0.565 0.000 3.059 117 D HA -0.280 4.360 4.640 -0.000 0.000 0.220 117 D C 0.984 177.339 176.300 0.092 0.000 1.169 117 D CA 0.957 54.794 54.000 -0.272 0.000 0.902 117 D CB -1.596 39.014 40.800 -0.316 0.000 1.116 117 D HN 0.516 nan 8.370 nan 0.000 0.417 118 F N 0.464 120.447 119.950 0.056 0.000 2.184 118 F HA -0.213 4.314 4.527 -0.000 0.000 0.301 118 F C 2.160 177.960 175.800 -0.000 0.000 1.076 118 F CA 2.617 60.628 58.000 0.018 0.000 1.295 118 F CB -0.491 38.518 39.000 0.016 0.000 1.026 118 F HN 0.478 nan 8.300 nan 0.000 0.494 119 H N -1.319 117.640 119.070 -0.186 0.000 2.470 119 H HA -0.017 4.539 4.556 -0.000 0.000 0.289 119 H C 1.916 177.111 175.328 -0.222 0.000 1.033 119 H CA 1.303 57.197 56.048 -0.258 0.000 1.331 119 H CB 0.124 29.810 29.762 -0.126 0.000 1.414 119 H HN 0.190 nan 8.280 nan 0.000 0.545 120 E N 0.779 121.025 120.200 0.076 0.000 2.047 120 E HA -0.111 4.239 4.350 -0.000 0.000 0.191 120 E C 2.140 178.660 176.600 -0.134 0.000 0.987 120 E CA 0.876 57.256 56.400 -0.033 0.000 0.799 120 E CB -0.330 29.380 29.700 0.016 0.000 0.752 120 E HN 0.368 nan 8.360 nan 0.000 0.449 121 L N 0.434 121.577 121.223 -0.134 0.000 2.013 121 L HA -0.199 4.141 4.340 -0.000 0.000 0.212 121 L C 1.978 178.685 176.870 -0.272 0.000 1.073 121 L CA 1.677 56.418 54.840 -0.166 0.000 0.753 121 L CB -0.400 41.530 42.059 -0.214 0.000 0.890 121 L HN 0.169 nan 8.230 nan 0.000 0.432 122 L N -1.145 119.786 121.223 -0.486 0.000 2.046 122 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 122 L C 2.546 179.175 176.870 -0.402 0.000 1.077 122 L CA 1.227 55.783 54.840 -0.473 0.000 0.747 122 L CB -1.399 40.313 42.059 -0.578 0.000 0.896 122 L HN 0.472 nan 8.230 nan 0.000 0.432 123 G N -0.657 107.927 108.800 -0.360 0.000 2.469 123 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.220 123 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.220 123 G C 1.691 176.439 174.900 -0.254 0.000 1.136 123 G CA 1.068 45.990 45.100 -0.296 0.000 0.759 123 G HN 0.372 nan 8.290 nan 0.000 0.562 124 S N 1.226 116.792 115.700 -0.223 0.000 2.365 124 S HA -0.115 4.355 4.470 -0.000 0.000 0.221 124 S C 2.831 177.262 174.600 -0.282 0.000 1.037 124 S CA 1.567 59.651 58.200 -0.194 0.000 1.060 124 S CB -0.704 62.410 63.200 -0.143 0.000 0.974 124 S HN 0.626 nan 8.310 nan 0.000 0.427 125 A N 0.722 123.293 122.820 -0.416 0.000 1.933 125 A HA -0.087 4.233 4.320 -0.000 0.000 0.218 125 A C 2.295 179.452 177.584 -0.711 0.000 1.175 125 A CA 1.948 53.602 52.037 -0.639 0.000 0.628 125 A CB -0.972 17.447 19.000 -0.967 0.000 0.814 125 A HN 0.442 nan 8.150 nan 0.000 0.444 126 S N -0.979 114.288 115.700 -0.722 0.000 2.423 126 S HA -0.153 4.317 4.470 -0.000 0.000 0.231 126 S C 1.966 176.470 174.600 -0.159 0.000 1.014 126 S CA 1.471 59.462 58.200 -0.348 0.000 0.965 126 S CB -0.255 62.850 63.200 -0.159 0.000 0.785 126 S HN 0.705 nan 8.310 nan 0.000 0.495 127 Q N 0.133 119.826 119.800 -0.178 0.000 2.425 127 Q HA 0.160 4.500 4.340 -0.000 0.000 0.204 127 Q C 0.344 176.287 176.000 -0.096 0.000 0.933 127 Q CA 0.163 55.902 55.803 -0.107 0.000 0.939 127 Q CB 0.294 28.972 28.738 -0.100 0.000 1.044 127 Q HN 0.369 nan 8.270 nan 0.000 0.513 128 R N 0.653 121.076 120.500 -0.129 0.000 2.641 128 R HA 0.080 4.419 4.340 -0.000 0.000 0.269 128 R C 0.325 176.592 176.300 -0.056 0.000 1.074 128 R CA 0.482 56.524 56.100 -0.096 0.000 1.133 128 R CB 0.421 30.647 30.300 -0.124 0.000 1.029 128 R HN 0.217 nan 8.270 nan 0.000 0.488 129 Q N 0.078 119.858 119.800 -0.033 0.000 2.110 129 Q HA 0.132 4.472 4.340 -0.000 0.000 0.232 129 Q C -0.450 175.556 176.000 0.009 0.000 0.810 129 Q CA -0.084 55.714 55.803 -0.007 0.000 1.083 129 Q CB 1.620 30.354 28.738 -0.007 0.000 1.193 129 Q HN 0.571 nan 8.270 nan 0.000 0.471 130 T N -1.688 112.870 114.554 0.006 0.000 2.886 130 T HA 0.561 4.911 4.350 -0.000 0.000 0.330 130 T C -0.087 174.634 174.700 0.035 0.000 1.488 130 T CA 0.442 62.563 62.100 0.035 0.000 1.054 130 T CB 1.325 70.209 68.868 0.027 0.000 1.348 130 T HN 0.481 nan 8.240 nan 0.000 0.489 131 G N 1.544 110.410 108.800 0.110 0.000 2.645 131 G HA2 0.374 4.334 3.960 -0.000 0.000 0.246 131 G HA3 0.374 4.334 3.960 -0.000 0.000 0.246 131 G C -0.036 174.776 174.900 -0.148 0.000 1.322 131 G CA -0.115 45.056 45.100 0.118 0.000 0.898 131 G HN 1.882 nan 8.290 nan 0.000 0.573 132 A N -1.156 121.436 122.820 -0.381 0.000 2.454 132 A HA 0.938 5.258 4.320 -0.000 0.000 0.302 132 A C -0.070 177.304 177.584 -0.351 0.000 1.079 132 A CA 0.669 52.382 52.037 -0.540 0.000 0.731 132 A CB 1.817 20.231 19.000 -0.977 0.000 1.299 132 A HN 2.030 nan 8.150 nan 0.000 0.413 133 S N -0.042 115.450 115.700 -0.346 0.000 2.521 133 S HA 0.756 5.226 4.470 -0.000 0.000 0.295 133 S C -0.264 174.113 174.600 -0.371 0.000 1.098 133 S CA -0.391 57.602 58.200 -0.345 0.000 0.999 133 S CB 1.420 64.379 63.200 -0.401 0.000 1.034 133 S HN 1.774 nan 8.310 nan 0.000 0.483 134 V N -0.794 118.863 119.914 -0.428 0.000 3.158 134 V HA 0.839 4.959 4.120 -0.000 0.000 0.311 134 V C -1.570 174.145 176.094 -0.632 0.000 1.181 134 V CA -1.176 60.878 62.300 -0.410 0.000 1.054 134 V CB 1.243 33.000 31.823 -0.110 0.000 1.085 134 V HN 0.734 nan 8.190 nan 0.000 0.446 135 F N 0.469 120.353 119.950 -0.110 0.000 2.522 135 F HA 0.911 5.438 4.527 -0.000 0.000 0.324 135 F C 0.468 176.240 175.800 -0.047 0.000 1.077 135 F CA -0.317 57.633 58.000 -0.084 0.000 0.944 135 F CB 2.204 41.116 39.000 -0.147 0.000 1.175 135 F HN 0.909 nan 8.300 nan 0.000 0.468 136 A N 2.443 125.419 122.820 0.260 0.000 2.355 136 A HA 0.728 5.048 4.320 -0.000 0.000 0.317 136 A C -2.255 175.617 177.584 0.479 0.000 1.094 136 A CA -0.628 51.596 52.037 0.312 0.000 0.764 136 A CB 0.975 20.203 19.000 0.379 0.000 1.230 136 A HN 0.744 nan 8.150 nan 0.000 0.448 137 Y N 2.564 123.048 120.300 0.308 0.000 2.354 137 Y HA 0.329 4.879 4.550 -0.000 0.000 0.330 137 Y C -0.024 176.005 175.900 0.216 0.000 1.011 137 Y CA -0.551 57.722 58.100 0.287 0.000 1.099 137 Y CB 1.064 39.586 38.460 0.102 0.000 1.179 137 Y HN 0.852 nan 8.280 nan 0.000 0.442 138 H N 5.507 124.393 119.070 -0.307 0.000 3.034 138 H HA 0.423 4.979 4.556 -0.000 0.000 0.324 138 H C -0.698 174.448 175.328 -0.303 0.000 1.015 138 H CA 1.366 57.024 56.048 -0.649 0.000 1.429 138 H CB 0.521 29.890 29.762 -0.656 0.000 1.429 138 H HN 0.633 nan 8.280 nan 0.000 0.585 139 V N 3.080 122.938 119.914 -0.094 0.000 3.206 139 V HA 0.190 4.310 4.120 -0.000 0.000 0.305 139 V C 0.529 176.663 176.094 0.068 0.000 1.257 139 V CA -0.963 61.410 62.300 0.123 0.000 1.057 139 V CB 1.623 33.579 31.823 0.222 0.000 1.075 139 V HN 0.597 nan 8.190 nan 0.000 0.443 140 L N 0.037 121.327 121.223 0.112 0.000 2.240 140 L HA 0.408 4.748 4.340 -0.000 0.000 0.211 140 L C 0.670 177.579 176.870 0.064 0.000 1.106 140 L CA 1.781 56.669 54.840 0.079 0.000 0.793 140 L CB -0.121 41.981 42.059 0.071 0.000 0.927 140 L HN 0.854 nan 8.230 nan 0.000 0.446 141 D N 0.051 120.513 120.400 0.105 0.000 2.502 141 D HA 0.220 4.859 4.640 -0.000 0.000 0.301 141 D C -1.831 174.568 176.300 0.166 0.000 1.202 141 D CA -1.170 52.887 54.000 0.095 0.000 0.878 141 D CB 0.944 41.781 40.800 0.061 0.000 1.062 141 D HN 0.155 nan 8.370 nan 0.000 0.499 142 P HA -0.195 nan 4.420 nan 0.000 0.219 142 P C 1.351 178.755 177.300 0.172 0.000 1.146 142 P CA 1.022 64.252 63.100 0.216 0.000 0.808 142 P CB 0.379 32.138 31.700 0.097 0.000 0.779 143 E N 1.072 121.317 120.200 0.075 0.000 2.333 143 E HA -0.209 4.141 4.350 -0.000 0.000 0.200 143 E C 1.662 178.244 176.600 -0.031 0.000 1.010 143 E CA 1.061 57.477 56.400 0.027 0.000 0.841 143 E CB -0.803 28.900 29.700 0.005 0.000 0.757 143 E HN 0.336 nan 8.360 nan 0.000 0.508 144 R N -0.747 119.676 120.500 -0.129 0.000 2.297 144 R HA 0.158 4.498 4.340 -0.000 0.000 0.197 144 R C 0.089 176.086 176.300 -0.505 0.000 0.943 144 R CA 0.286 56.149 56.100 -0.394 0.000 1.038 144 R CB 0.243 30.153 30.300 -0.650 0.000 0.957 144 R HN 0.194 nan 8.270 nan 0.000 0.484 145 Y N -1.562 118.801 120.300 0.105 0.000 2.698 145 Y HA 0.444 4.994 4.550 -0.000 0.000 0.332 145 Y C 0.835 176.813 175.900 0.130 0.000 1.119 145 Y CA -1.443 56.747 58.100 0.150 0.000 1.109 145 Y CB 0.797 39.394 38.460 0.227 0.000 1.308 145 Y HN -0.145 nan 8.280 nan 0.000 0.499 146 G N 0.735 109.749 108.800 0.356 0.000 2.361 146 G HA2 0.433 4.393 3.960 -0.000 0.000 0.260 146 G HA3 0.433 4.393 3.960 -0.000 0.000 0.260 146 G C -1.121 173.907 174.900 0.212 0.000 1.261 146 G CA -0.136 45.103 45.100 0.231 0.000 0.897 146 G HN 0.324 nan 8.290 nan 0.000 0.499 147 V N 2.934 122.937 119.914 0.148 0.000 2.513 147 V HA 0.547 4.667 4.120 -0.000 0.000 0.299 147 V C 0.010 176.135 176.094 0.053 0.000 1.035 147 V CA -0.843 61.529 62.300 0.121 0.000 0.889 147 V CB 1.680 33.566 31.823 0.105 0.000 0.988 147 V HN 0.616 nan 8.190 nan 0.000 0.440 148 V N 4.215 124.138 119.914 0.015 0.000 2.628 148 V HA 0.653 4.773 4.120 -0.000 0.000 0.306 148 V C -0.433 175.497 176.094 -0.273 0.000 1.045 148 V CA -0.253 61.954 62.300 -0.155 0.000 0.905 148 V CB 1.787 33.459 31.823 -0.252 0.000 0.997 148 V HN 1.052 nan 8.190 nan 0.000 0.436 149 E N 4.763 124.760 120.200 -0.337 0.000 2.195 149 E HA 0.545 4.895 4.350 -0.000 0.000 0.271 149 E C -1.728 174.601 176.600 -0.451 0.000 0.923 149 E CA -0.605 55.642 56.400 -0.255 0.000 0.790 149 E CB 1.575 31.226 29.700 -0.081 0.000 1.155 149 E HN 0.617 nan 8.360 nan 0.000 0.402 150 F N 1.982 121.941 119.950 0.016 0.000 2.507 150 F HA 0.255 4.782 4.527 -0.000 0.000 0.327 150 F C 0.556 176.358 175.800 0.004 0.000 1.068 150 F CA -0.832 57.161 58.000 -0.011 0.000 0.965 150 F CB 1.061 40.028 39.000 -0.055 0.000 1.192 150 F HN 0.481 nan 8.300 nan 0.000 0.476 151 D N 0.091 120.604 120.400 0.189 0.000 2.478 151 D HA 0.144 4.783 4.640 -0.000 0.000 0.269 151 D C 0.537 176.901 176.300 0.105 0.000 1.232 151 D CA -0.388 53.681 54.000 0.115 0.000 1.059 151 D CB 0.346 41.191 40.800 0.075 0.000 1.104 151 D HN 0.417 nan 8.370 nan 0.000 0.566 152 Q N -0.952 118.887 119.800 0.066 0.000 2.364 152 Q HA 0.154 4.494 4.340 -0.000 0.000 0.209 152 Q C 1.711 177.728 176.000 0.027 0.000 0.977 152 Q CA 1.507 57.337 55.803 0.044 0.000 0.885 152 Q CB -0.302 28.457 28.738 0.034 0.000 0.941 152 Q HN 0.693 nan 8.270 nan 0.000 0.464 153 G N -1.460 107.360 108.800 0.034 0.000 3.233 153 G HA2 0.370 4.330 3.960 -0.000 0.000 0.234 153 G HA3 0.370 4.330 3.960 -0.000 0.000 0.234 153 G C 0.818 175.722 174.900 0.008 0.000 1.137 153 G CA 0.048 45.158 45.100 0.017 0.000 0.763 153 G HN 0.420 nan 8.290 nan 0.000 0.549 154 G N 0.238 109.044 108.800 0.011 0.000 2.179 154 G HA2 -0.292 3.667 3.960 -0.000 0.000 0.260 154 G HA3 -0.292 3.667 3.960 -0.000 0.000 0.260 154 G C 0.420 175.376 174.900 0.092 0.000 0.977 154 G CA 0.640 45.709 45.100 -0.052 0.000 0.641 154 G HN 0.862 nan 8.290 nan 0.000 0.533 155 K N 0.632 121.123 120.400 0.152 0.000 2.174 155 K HA 0.745 5.065 4.320 -0.000 0.000 0.275 155 K C 0.619 177.356 176.600 0.228 0.000 1.015 155 K CA -0.056 56.336 56.287 0.174 0.000 0.933 155 K CB 1.090 33.641 32.500 0.085 0.000 1.025 155 K HN 0.708 nan 8.250 nan 0.000 0.463 156 A N 4.774 127.684 122.820 0.150 0.000 2.450 156 A HA 0.277 4.596 4.320 -0.000 0.000 0.255 156 A C 0.764 178.310 177.584 -0.063 0.000 1.096 156 A CA -0.510 51.477 52.037 -0.083 0.000 0.778 156 A CB -0.439 18.478 19.000 -0.139 0.000 1.031 156 A HN 0.929 nan 8.150 nan 0.000 0.494 157 I N -0.138 120.370 120.570 -0.104 0.000 4.338 157 I HA 0.326 4.496 4.170 -0.000 0.000 0.329 157 I C 0.147 176.231 176.117 -0.055 0.000 1.378 157 I CA 0.330 61.600 61.300 -0.049 0.000 1.170 157 I CB -0.117 37.873 38.000 -0.016 0.000 1.206 157 I HN 0.561 nan 8.210 nan 0.000 0.432 158 S N 0.821 116.466 115.700 -0.092 0.000 2.595 158 S HA 0.692 5.162 4.470 -0.000 0.000 0.270 158 S C -1.390 173.168 174.600 -0.070 0.000 1.145 158 S CA -0.795 57.370 58.200 -0.059 0.000 0.825 158 S CB 1.928 65.107 63.200 -0.035 0.000 1.107 158 S HN 0.218 nan 8.310 nan 0.000 0.461 159 L N 0.997 122.204 121.223 -0.026 0.000 2.438 159 L HA 0.650 4.990 4.340 -0.000 0.000 0.270 159 L C -0.821 176.061 176.870 0.020 0.000 0.972 159 L CA -0.411 54.427 54.840 -0.003 0.000 0.831 159 L CB 2.127 44.197 42.059 0.018 0.000 1.273 159 L HN 0.816 nan 8.230 nan 0.000 0.405 160 E N 1.773 121.993 120.200 0.034 0.000 2.248 160 E HA 0.334 4.684 4.350 -0.000 0.000 0.267 160 E C -1.351 175.288 176.600 0.065 0.000 0.877 160 E CA -0.880 55.545 56.400 0.042 0.000 0.759 160 E CB 3.122 32.842 29.700 0.034 0.000 1.182 160 E HN 0.346 nan 8.360 nan 0.000 0.418 161 E N 2.388 122.626 120.200 0.063 0.000 2.200 161 E HA 0.108 4.458 4.350 -0.000 0.000 0.283 161 E C -1.004 175.633 176.600 0.063 0.000 1.015 161 E CA -0.318 56.129 56.400 0.078 0.000 0.819 161 E CB 0.447 30.188 29.700 0.069 0.000 1.081 161 E HN 0.393 nan 8.360 nan 0.000 0.397 162 K N 3.580 124.023 120.400 0.072 0.000 3.490 162 K HA -0.146 4.174 4.320 -0.000 0.000 0.273 162 K C -2.215 174.403 176.600 0.030 0.000 0.916 162 K CA 0.603 56.914 56.287 0.040 0.000 0.718 162 K CB -1.201 31.308 32.500 0.015 0.000 1.477 162 K HN 0.541 nan 8.250 nan 0.000 0.452 163 P HA -0.012 nan 4.420 nan 0.000 0.275 163 P C 0.954 178.266 177.300 0.021 0.000 1.227 163 P CA -0.208 62.909 63.100 0.029 0.000 0.781 163 P CB 0.792 32.513 31.700 0.036 0.000 0.906 164 L N 1.054 122.286 121.223 0.015 0.000 2.141 164 L HA -0.062 4.278 4.340 -0.000 0.000 0.209 164 L C 0.910 177.789 176.870 0.015 0.000 1.094 164 L CA 1.640 56.486 54.840 0.012 0.000 0.763 164 L CB -0.408 41.656 42.059 0.009 0.000 0.908 164 L HN 0.470 nan 8.230 nan 0.000 0.437 165 E N 0.186 120.397 120.200 0.019 0.000 2.795 165 E HA 0.265 4.615 4.350 -0.000 0.000 0.226 165 E C -2.308 174.307 176.600 0.026 0.000 1.088 165 E CA -1.848 54.565 56.400 0.021 0.000 0.812 165 E CB 1.076 30.787 29.700 0.019 0.000 1.328 165 E HN 0.052 nan 8.360 nan 0.000 0.410 166 P HA -0.008 nan 4.420 nan 0.000 0.265 166 P C 0.159 177.482 177.300 0.037 0.000 1.193 166 P CA 0.010 63.133 63.100 0.038 0.000 0.765 166 P CB 0.828 32.553 31.700 0.041 0.000 0.823 167 K N 0.448 120.872 120.400 0.040 0.000 2.418 167 K HA 0.083 4.403 4.320 -0.000 0.000 0.195 167 K C 0.879 177.519 176.600 0.066 0.000 1.035 167 K CA 0.459 56.773 56.287 0.045 0.000 1.003 167 K CB 0.105 32.626 32.500 0.034 0.000 0.793 167 K HN 0.626 nan 8.250 nan 0.000 0.494 168 S N -1.213 114.531 115.700 0.073 0.000 2.752 168 S HA 0.278 4.748 4.470 -0.000 0.000 0.284 168 S C -0.402 174.213 174.600 0.024 0.000 1.189 168 S CA -1.019 57.242 58.200 0.103 0.000 0.835 168 S CB 0.852 64.191 63.200 0.231 0.000 1.192 168 S HN -0.079 nan 8.310 nan 0.000 0.506 169 N N -0.349 118.297 118.700 -0.091 0.000 2.230 169 N HA 0.218 4.958 4.740 -0.000 0.000 0.202 169 N C -1.311 173.902 175.510 -0.495 0.000 1.119 169 N CA 0.182 53.002 53.050 -0.384 0.000 0.851 169 N CB -0.054 37.945 38.487 -0.814 0.000 0.990 169 N HN 0.539 nan 8.380 nan 0.000 0.497 170 Y N 1.170 121.459 120.300 -0.017 0.000 2.425 170 Y HA 0.409 4.958 4.550 -0.000 0.000 0.347 170 Y C 0.670 176.633 175.900 0.105 0.000 0.976 170 Y CA -0.752 57.404 58.100 0.094 0.000 1.190 170 Y CB 0.779 39.400 38.460 0.269 0.000 1.136 170 Y HN -0.067 nan 8.280 nan 0.000 0.517 171 A N 3.221 126.161 122.820 0.200 0.000 2.293 171 A HA 0.650 4.970 4.320 -0.000 0.000 0.302 171 A C -0.709 176.926 177.584 0.084 0.000 1.119 171 A CA -0.677 51.458 52.037 0.162 0.000 0.823 171 A CB 0.552 19.611 19.000 0.098 0.000 1.097 171 A HN 0.515 nan 8.150 nan 0.000 0.491 172 V N 2.796 122.749 119.914 0.065 0.000 2.385 172 V HA 0.336 4.456 4.120 -0.000 0.000 0.269 172 V C 1.098 177.091 176.094 -0.169 0.000 1.043 172 V CA 0.086 62.387 62.300 0.002 0.000 0.906 172 V CB 0.600 32.493 31.823 0.117 0.000 0.995 172 V HN 1.132 nan 8.190 nan 0.000 0.467 173 T N 1.971 116.240 114.554 -0.475 0.000 2.732 173 T HA 0.337 4.687 4.350 -0.000 0.000 0.287 173 T C 0.949 175.429 174.700 -0.368 0.000 0.993 173 T CA 0.080 61.695 62.100 -0.809 0.000 0.966 173 T CB 1.084 69.073 68.868 -1.466 0.000 1.047 173 T HN 0.800 nan 8.240 nan 0.000 0.527 174 G N 0.280 109.020 108.800 -0.100 0.000 3.943 174 G HA2 0.472 4.432 3.960 -0.000 0.000 0.275 174 G HA3 0.472 4.432 3.960 -0.000 0.000 0.275 174 G C -0.701 174.095 174.900 -0.174 0.000 1.234 174 G CA -0.363 44.720 45.100 -0.028 0.000 1.522 174 G HN 0.679 nan 8.290 nan 0.000 0.636 175 L N 0.480 121.312 121.223 -0.652 0.000 2.482 175 L HA 0.701 5.041 4.340 -0.000 0.000 0.269 175 L C -1.948 174.533 176.870 -0.649 0.000 0.967 175 L CA -1.566 53.036 54.840 -0.396 0.000 0.851 175 L CB 1.130 43.066 42.059 -0.205 0.000 1.242 175 L HN 0.167 nan 8.230 nan 0.000 0.404 176 Y N 4.446 124.643 120.300 -0.172 0.000 2.442 176 Y HA 0.672 5.222 4.550 -0.000 0.000 0.344 176 Y C -0.957 174.580 175.900 -0.605 0.000 0.976 176 Y CA -0.752 57.168 58.100 -0.300 0.000 1.040 176 Y CB 1.902 40.263 38.460 -0.166 0.000 1.228 176 Y HN 0.383 nan 8.280 nan 0.000 0.451 177 F N 2.386 122.083 119.950 -0.420 0.000 2.458 177 F HA 0.615 5.142 4.527 -0.000 0.000 0.336 177 F C -0.810 174.604 175.800 -0.643 0.000 1.114 177 F CA -1.202 56.579 58.000 -0.365 0.000 0.987 177 F CB 1.091 39.948 39.000 -0.239 0.000 1.130 177 F HN 0.364 nan 8.300 nan 0.000 0.458 178 Y N 0.914 121.259 120.300 0.075 0.000 2.545 178 Y HA 0.339 4.889 4.550 -0.000 0.000 0.348 178 Y C -0.135 175.776 175.900 0.018 0.000 1.002 178 Y CA -1.339 56.728 58.100 -0.054 0.000 1.039 178 Y CB 1.634 40.034 38.460 -0.100 0.000 1.271 178 Y HN 0.601 nan 8.280 nan 0.000 0.467 179 D N -0.419 120.100 120.400 0.198 0.000 2.496 179 D HA 0.098 4.738 4.640 -0.000 0.000 0.283 179 D C 0.286 176.676 176.300 0.150 0.000 1.214 179 D CA -0.292 53.799 54.000 0.151 0.000 1.089 179 D CB 0.323 41.206 40.800 0.139 0.000 1.141 179 D HN 0.594 nan 8.370 nan 0.000 0.580 180 Q N -1.341 118.520 119.800 0.102 0.000 2.482 180 Q HA 0.000 4.340 4.340 -0.000 0.000 0.209 180 Q C 1.579 177.605 176.000 0.043 0.000 0.961 180 Q CA 0.536 56.377 55.803 0.064 0.000 0.945 180 Q CB -0.019 28.741 28.738 0.037 0.000 1.012 180 Q HN 0.447 nan 8.270 nan 0.000 0.515 181 Q N -0.528 119.312 119.800 0.067 0.000 2.472 181 Q HA -0.034 4.306 4.340 -0.000 0.000 0.208 181 Q C 1.921 177.869 176.000 -0.086 0.000 0.958 181 Q CA 0.386 56.176 55.803 -0.023 0.000 0.932 181 Q CB 0.183 28.866 28.738 -0.093 0.000 1.007 181 Q HN 0.207 nan 8.270 nan 0.000 0.508 182 V N 0.006 119.880 119.914 -0.067 0.000 2.307 182 V HA -0.225 3.895 4.120 -0.000 0.000 0.245 182 V C 2.040 177.943 176.094 -0.317 0.000 1.045 182 V CA 1.397 63.505 62.300 -0.321 0.000 1.024 182 V CB -0.114 31.275 31.823 -0.723 0.000 0.651 182 V HN 0.200 nan 8.190 nan 0.000 0.449 183 V N 0.653 120.473 119.914 -0.157 0.000 2.252 183 V HA -0.306 3.814 4.120 -0.000 0.000 0.249 183 V C 2.397 178.451 176.094 -0.068 0.000 1.056 183 V CA 2.689 64.959 62.300 -0.050 0.000 1.022 183 V CB -0.868 30.967 31.823 0.021 0.000 0.641 183 V HN 0.611 nan 8.190 nan 0.000 0.445 184 D N -0.488 119.867 120.400 -0.076 0.000 2.144 184 D HA -0.104 4.536 4.640 -0.000 0.000 0.199 184 D C 2.030 178.269 176.300 -0.102 0.000 0.984 184 D CA 1.205 55.161 54.000 -0.072 0.000 0.834 184 D CB -0.204 40.554 40.800 -0.071 0.000 0.955 184 D HN 0.428 nan 8.370 nan 0.000 0.465 185 I N 1.048 121.524 120.570 -0.156 0.000 2.226 185 I HA -0.249 3.920 4.170 -0.000 0.000 0.245 185 I C 2.414 178.447 176.117 -0.140 0.000 1.100 185 I CA 0.987 62.180 61.300 -0.179 0.000 1.374 185 I CB -0.086 37.755 38.000 -0.264 0.000 1.057 185 I HN -0.077 nan 8.210 nan 0.000 0.413 186 A N 0.585 123.319 122.820 -0.145 0.000 1.933 186 A HA -0.195 4.124 4.320 -0.000 0.000 0.218 186 A C 2.332 179.894 177.584 -0.036 0.000 1.175 186 A CA 1.323 53.312 52.037 -0.081 0.000 0.628 186 A CB -0.553 18.428 19.000 -0.033 0.000 0.814 186 A HN 0.311 nan 8.150 nan 0.000 0.444 187 R N -0.159 120.321 120.500 -0.034 0.000 2.159 187 R HA -0.113 4.226 4.340 -0.000 0.000 0.237 187 R C 0.257 176.542 176.300 -0.025 0.000 1.131 187 R CA 1.344 57.432 56.100 -0.020 0.000 0.982 187 R CB -0.194 30.094 30.300 -0.019 0.000 0.868 187 R HN 0.460 nan 8.270 nan 0.000 0.453 188 D N 0.105 120.481 120.400 -0.040 0.000 2.342 188 D HA 0.090 4.730 4.640 -0.000 0.000 0.221 188 D C 0.161 176.442 176.300 -0.032 0.000 1.101 188 D CA 0.195 54.173 54.000 -0.036 0.000 0.837 188 D CB 0.230 41.002 40.800 -0.046 0.000 0.938 188 D HN 0.126 nan 8.370 nan 0.000 0.508 189 L N 0.744 121.950 121.223 -0.029 0.000 2.418 189 L HA 0.240 4.579 4.340 -0.000 0.000 0.265 189 L C 0.762 177.625 176.870 -0.012 0.000 1.143 189 L CA -0.235 54.591 54.840 -0.022 0.000 0.809 189 L CB 0.777 42.825 42.059 -0.018 0.000 1.124 189 L HN -0.375 nan 8.230 nan 0.000 0.456 190 K N 1.847 122.241 120.400 -0.009 0.000 2.259 190 K HA 0.498 4.817 4.320 -0.000 0.000 0.252 190 K C -2.421 174.178 176.600 -0.001 0.000 0.936 190 K CA -2.028 54.257 56.287 -0.005 0.000 0.810 190 K CB 1.535 34.031 32.500 -0.005 0.000 1.143 190 K HN 0.193 nan 8.250 nan 0.000 0.427 191 P HA -0.033 nan 4.420 nan 0.000 0.267 191 P C 0.077 177.380 177.300 0.005 0.000 1.200 191 P CA 0.106 63.209 63.100 0.005 0.000 0.772 191 P CB 0.478 32.181 31.700 0.005 0.000 0.855 192 S N 3.240 118.945 115.700 0.008 0.000 2.641 192 S HA 0.278 4.748 4.470 -0.000 0.000 0.261 192 S C -1.624 172.981 174.600 0.007 0.000 1.257 192 S CA -0.793 57.413 58.200 0.009 0.000 0.983 192 S CB -0.227 62.981 63.200 0.013 0.000 0.990 192 S HN 0.219 nan 8.310 nan 0.000 0.572 193 P HA -0.072 nan 4.420 nan 0.000 0.214 193 P C 1.602 178.906 177.300 0.006 0.000 1.162 193 P CA 1.214 64.317 63.100 0.006 0.000 0.879 193 P CB -0.153 31.550 31.700 0.006 0.000 0.786 194 R N 0.249 120.754 120.500 0.008 0.000 2.350 194 R HA -0.119 4.220 4.340 -0.000 0.000 0.246 194 R C 0.803 177.107 176.300 0.008 0.000 1.182 194 R CA 1.383 57.488 56.100 0.007 0.000 1.030 194 R CB -1.281 29.025 30.300 0.010 0.000 0.861 194 R HN 0.272 nan 8.270 nan 0.000 0.483 195 G N 0.274 109.079 108.800 0.008 0.000 2.248 195 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.263 195 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.263 195 G C -0.757 174.149 174.900 0.010 0.000 1.082 195 G CA 0.363 45.468 45.100 0.008 0.000 0.863 195 G HN 0.548 nan 8.290 nan 0.000 0.495 196 E N -1.132 119.075 120.200 0.012 0.000 2.390 196 E HA 0.517 4.867 4.350 -0.000 0.000 0.277 196 E C -0.367 176.242 176.600 0.015 0.000 0.939 196 E CA -1.141 55.267 56.400 0.015 0.000 0.769 196 E CB 1.723 31.434 29.700 0.018 0.000 1.251 196 E HN 0.153 nan 8.360 nan 0.000 0.450 197 L N 2.522 123.755 121.223 0.017 0.000 2.261 197 L HA 0.223 4.563 4.340 -0.000 0.000 0.289 197 L C 0.042 176.925 176.870 0.022 0.000 1.059 197 L CA -0.357 54.493 54.840 0.017 0.000 0.816 197 L CB 0.251 42.321 42.059 0.020 0.000 1.191 197 L HN 0.271 nan 8.230 nan 0.000 0.431 198 E N 3.136 123.348 120.200 0.019 0.000 2.227 198 E HA 0.073 4.423 4.350 -0.000 0.000 0.282 198 E C 0.820 177.428 176.600 0.013 0.000 1.015 198 E CA -0.494 55.921 56.400 0.024 0.000 0.823 198 E CB 2.524 32.241 29.700 0.028 0.000 1.081 198 E HN 0.457 nan 8.360 nan 0.000 0.396 199 I N 3.005 123.576 120.570 0.002 0.000 2.335 199 I HA -0.270 3.900 4.170 -0.000 0.000 0.251 199 I C 1.896 178.006 176.117 -0.011 0.000 1.129 199 I CA 1.745 63.012 61.300 -0.055 0.000 1.402 199 I CB -0.167 37.714 38.000 -0.197 0.000 1.069 199 I HN 0.480 nan 8.210 nan 0.000 0.424 200 T N 0.257 114.833 114.554 0.036 0.000 2.788 200 T HA -0.166 4.184 4.350 -0.000 0.000 0.268 200 T C 1.559 176.289 174.700 0.049 0.000 1.044 200 T CA 1.692 63.832 62.100 0.067 0.000 1.139 200 T CB -0.313 68.602 68.868 0.079 0.000 0.867 200 T HN 0.374 nan 8.240 nan 0.000 0.454 201 D N 0.710 121.126 120.400 0.028 0.000 2.117 201 D HA -0.040 4.599 4.640 -0.000 0.000 0.198 201 D C 2.278 178.584 176.300 0.010 0.000 0.982 201 D CA 0.579 54.588 54.000 0.015 0.000 0.828 201 D CB -0.521 40.279 40.800 0.001 0.000 0.967 201 D HN 0.194 nan 8.370 nan 0.000 0.464 202 V N 1.834 121.745 119.914 -0.006 0.000 2.332 202 V HA -0.255 3.865 4.120 -0.000 0.000 0.248 202 V C 2.021 178.191 176.094 0.128 0.000 1.055 202 V CA 1.558 63.846 62.300 -0.020 0.000 1.038 202 V CB -0.466 31.276 31.823 -0.136 0.000 0.651 202 V HN 0.165 nan 8.190 nan 0.000 0.450 203 N N -0.114 118.673 118.700 0.145 0.000 2.223 203 N HA -0.149 4.591 4.740 -0.000 0.000 0.185 203 N C 1.953 177.568 175.510 0.175 0.000 1.016 203 N CA 1.167 54.344 53.050 0.213 0.000 0.863 203 N CB -0.432 38.156 38.487 0.168 0.000 0.983 203 N HN 0.438 nan 8.380 nan 0.000 0.429 204 R N 0.602 121.163 120.500 0.101 0.000 2.115 204 R HA 0.079 4.419 4.340 -0.000 0.000 0.226 204 R C 1.857 178.186 176.300 0.048 0.000 1.100 204 R CA 0.928 57.065 56.100 0.062 0.000 0.980 204 R CB -0.029 30.292 30.300 0.034 0.000 0.875 204 R HN 0.157 nan 8.270 nan 0.000 0.445 205 A N -0.072 122.768 122.820 0.033 0.000 1.898 205 A HA -0.172 4.148 4.320 -0.000 0.000 0.216 205 A C 1.786 179.345 177.584 -0.043 0.000 1.181 205 A CA 1.045 53.056 52.037 -0.043 0.000 0.620 205 A CB -0.712 18.215 19.000 -0.121 0.000 0.819 205 A HN 0.422 nan 8.150 nan 0.000 0.442 206 Y N -0.934 119.363 120.300 -0.005 0.000 2.274 206 Y HA -0.140 4.410 4.550 -0.000 0.000 0.290 206 Y C 2.216 178.117 175.900 0.002 0.000 1.145 206 Y CA 1.361 59.466 58.100 0.008 0.000 1.203 206 Y CB -0.196 38.291 38.460 0.044 0.000 0.984 206 Y HN 0.365 nan 8.280 nan 0.000 0.533 207 L N 0.420 121.733 121.223 0.151 0.000 2.027 207 L HA -0.174 4.166 4.340 -0.000 0.000 0.206 207 L C 1.938 178.833 176.870 0.041 0.000 1.074 207 L CA 1.859 56.747 54.840 0.079 0.000 0.745 207 L CB -0.622 41.468 42.059 0.050 0.000 0.898 207 L HN 0.134 nan 8.230 nan 0.000 0.433 208 E N -0.629 119.585 120.200 0.022 0.000 2.267 208 E HA -0.206 4.144 4.350 -0.000 0.000 0.197 208 E C 1.778 178.375 176.600 -0.005 0.000 0.998 208 E CA 0.897 57.298 56.400 0.001 0.000 0.830 208 E CB -0.028 29.664 29.700 -0.013 0.000 0.751 208 E HN 0.473 nan 8.360 nan 0.000 0.491 209 R N -0.764 119.734 120.500 -0.003 0.000 2.334 209 R HA 0.120 4.460 4.340 -0.000 0.000 0.220 209 R C 0.900 177.210 176.300 0.018 0.000 0.917 209 R CA 0.442 56.538 56.100 -0.007 0.000 1.073 209 R CB 0.693 30.974 30.300 -0.031 0.000 1.056 209 R HN 0.167 nan 8.270 nan 0.000 0.506 210 G N 1.327 110.146 108.800 0.031 0.000 2.160 210 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.251 210 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.251 210 G C 0.369 175.300 174.900 0.051 0.000 1.008 210 G CA 0.157 45.276 45.100 0.032 0.000 0.724 210 G HN 0.448 nan 8.290 nan 0.000 0.514 211 Q N -1.314 118.542 119.800 0.094 0.000 2.135 211 Q HA 0.424 4.764 4.340 -0.000 0.000 0.231 211 Q C 0.173 176.255 176.000 0.137 0.000 0.817 211 Q CA -0.425 55.457 55.803 0.132 0.000 1.073 211 Q CB 0.967 29.833 28.738 0.214 0.000 1.176 211 Q HN 0.439 nan 8.270 nan 0.000 0.478 212 L N 0.658 121.936 121.223 0.091 0.000 2.272 212 L HA 0.436 4.776 4.340 -0.000 0.000 0.289 212 L C -0.584 176.268 176.870 -0.030 0.000 1.032 212 L CA -0.041 54.813 54.840 0.023 0.000 0.810 212 L CB 1.811 43.903 42.059 0.054 0.000 1.205 212 L HN -0.170 nan 8.230 nan 0.000 0.422 213 S N 4.096 119.740 115.700 -0.093 0.000 2.457 213 S HA 0.657 5.127 4.470 -0.000 0.000 0.289 213 S C -0.745 173.767 174.600 -0.146 0.000 1.163 213 S CA -0.534 57.600 58.200 -0.109 0.000 1.078 213 S CB 0.649 63.761 63.200 -0.146 0.000 0.987 213 S HN 0.479 nan 8.310 nan 0.000 0.482 214 V N 6.489 126.356 119.914 -0.078 0.000 2.325 214 V HA 0.407 4.527 4.120 -0.000 0.000 0.280 214 V C -0.381 175.701 176.094 -0.020 0.000 1.016 214 V CA -0.742 61.528 62.300 -0.050 0.000 0.818 214 V CB 1.332 33.199 31.823 0.074 0.000 1.019 214 V HN 0.791 nan 8.190 nan 0.000 0.434 215 E N 3.987 124.116 120.200 -0.117 0.000 2.266 215 E HA 0.470 4.820 4.350 -0.000 0.000 0.277 215 E C -0.194 176.473 176.600 0.113 0.000 1.018 215 E CA -0.674 55.717 56.400 -0.015 0.000 0.840 215 E CB 2.341 32.043 29.700 0.004 0.000 1.082 215 E HN 0.286 nan 8.360 nan 0.000 0.395 219 R N -0.455 120.087 120.500 0.069 0.000 2.280 219 R HA 0.068 4.408 4.340 -0.000 0.000 0.207 219 R C 1.793 178.140 176.300 0.079 0.000 1.043 219 R CA 1.331 57.426 56.100 -0.008 0.000 1.006 219 R CB -0.115 30.136 30.300 -0.083 0.000 0.885 219 R HN 0.627 nan 8.270 nan 0.000 0.467 220 G N 0.309 109.131 108.800 0.037 0.000 2.534 220 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.217 220 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.217 220 G C -0.013 174.831 174.900 -0.094 0.000 1.128 220 G CA 0.120 45.186 45.100 -0.056 0.000 0.784 220 G HN 0.248 nan 8.290 nan 0.000 0.542 221 Y N -0.336 120.093 120.300 0.216 0.000 2.408 221 Y HA 0.577 5.127 4.550 -0.000 0.000 0.324 221 Y C 0.435 176.538 175.900 0.337 0.000 1.302 221 Y CA -0.623 57.605 58.100 0.214 0.000 1.384 221 Y CB 1.512 40.084 38.460 0.188 0.000 1.367 221 Y HN 0.078 nan 8.280 nan 0.000 0.525 222 A N 0.921 123.996 122.820 0.425 0.000 2.353 222 A HA 0.495 4.815 4.320 -0.000 0.000 0.299 222 A C -2.268 175.318 177.584 0.003 0.000 1.089 222 A CA -0.437 51.731 52.037 0.218 0.000 0.736 222 A CB 0.305 19.377 19.000 0.119 0.000 1.195 222 A HN 0.724 nan 8.150 nan 0.000 0.447 223 W N 4.910 125.926 121.300 -0.474 0.000 2.499 223 W HA 0.674 5.333 4.660 -0.000 0.000 0.320 223 W C -2.062 174.137 176.519 -0.532 0.000 1.010 223 W CA -0.926 55.977 57.345 -0.737 0.000 1.267 223 W CB 0.924 29.663 29.460 -1.201 0.000 1.316 223 W HN 0.573 nan 8.180 nan 0.000 0.431 224 L N 5.797 126.513 121.223 -0.845 0.000 2.341 224 L HA 0.504 4.844 4.340 -0.000 0.000 0.267 224 L C -0.476 175.889 176.870 -0.841 0.000 1.009 224 L CA -1.101 53.267 54.840 -0.786 0.000 0.819 224 L CB 2.100 43.836 42.059 -0.539 0.000 1.323 224 L HN 0.447 nan 8.230 nan 0.000 0.425 225 D N -1.211 118.789 120.400 -0.668 0.000 2.362 225 D HA 0.310 4.950 4.640 -0.000 0.000 0.247 225 D C -0.014 176.130 176.300 -0.261 0.000 1.050 225 D CA -0.549 53.191 54.000 -0.433 0.000 0.839 225 D CB 1.946 42.539 40.800 -0.345 0.000 1.283 225 D HN 0.482 nan 8.370 nan 0.000 0.477 226 T N -0.480 113.965 114.554 -0.182 0.000 3.213 226 T HA 0.456 4.806 4.350 -0.000 0.000 0.240 226 T C 1.126 175.778 174.700 -0.081 0.000 1.033 226 T CA -0.367 61.653 62.100 -0.133 0.000 1.087 226 T CB -0.026 68.767 68.868 -0.126 0.000 1.119 226 T HN 0.488 nan 8.240 nan 0.000 0.571 227 G N 1.352 110.100 108.800 -0.088 0.000 2.744 227 G HA2 0.258 4.218 3.960 -0.000 0.000 0.211 227 G HA3 0.258 4.218 3.960 -0.000 0.000 0.211 227 G C 0.709 175.552 174.900 -0.095 0.000 1.146 227 G CA 0.432 45.490 45.100 -0.070 0.000 0.787 227 G HN 0.765 nan 8.290 nan 0.000 0.534 228 T N -4.125 110.364 114.554 -0.109 0.000 2.942 228 T HA 0.392 4.742 4.350 -0.000 0.000 0.289 228 T C 0.884 175.529 174.700 -0.092 0.000 1.044 228 T CA -0.476 61.526 62.100 -0.164 0.000 1.023 228 T CB 1.725 70.502 68.868 -0.152 0.000 1.123 228 T HN 0.234 nan 8.240 nan 0.000 0.512 229 H N 0.176 119.232 119.070 -0.024 0.000 2.319 229 H HA -0.116 4.440 4.556 -0.000 0.000 0.297 229 H C 1.480 176.794 175.328 -0.024 0.000 1.097 229 H CA 1.854 57.892 56.048 -0.017 0.000 1.285 229 H CB 0.087 29.845 29.762 -0.007 0.000 1.368 229 H HN 0.615 nan 8.280 nan 0.000 0.495 230 D N -0.216 120.219 120.400 0.058 0.000 2.123 230 D HA -0.125 4.515 4.640 -0.000 0.000 0.200 230 D C 2.457 178.748 176.300 -0.015 0.000 0.976 230 D CA 1.533 55.544 54.000 0.019 0.000 0.831 230 D CB -0.395 40.405 40.800 -0.001 0.000 0.974 230 D HN 0.415 nan 8.370 nan 0.000 0.469 231 S N 0.631 116.305 115.700 -0.044 0.000 2.387 231 S HA -0.109 4.361 4.470 -0.000 0.000 0.226 231 S C 2.016 176.570 174.600 -0.077 0.000 1.026 231 S CA 0.339 58.491 58.200 -0.081 0.000 0.972 231 S CB -0.507 62.624 63.200 -0.116 0.000 0.814 231 S HN 0.144 nan 8.310 nan 0.000 0.477 232 L N 1.173 122.369 121.223 -0.045 0.000 2.012 232 L HA 0.061 4.401 4.340 -0.000 0.000 0.210 232 L C 2.261 179.119 176.870 -0.020 0.000 1.073 232 L CA 1.646 56.467 54.840 -0.032 0.000 0.748 232 L CB -1.186 40.882 42.059 0.014 0.000 0.891 232 L HN 0.416 nan 8.230 nan 0.000 0.431 233 L N -0.373 120.850 121.223 0.001 0.000 2.056 233 L HA -0.158 4.182 4.340 -0.000 0.000 0.207 233 L C 2.442 179.309 176.870 -0.004 0.000 1.078 233 L CA 1.699 56.544 54.840 0.008 0.000 0.749 233 L CB -0.704 41.365 42.059 0.017 0.000 0.901 233 L HN 0.399 nan 8.230 nan 0.000 0.433 234 E N -0.770 119.418 120.200 -0.020 0.000 2.110 234 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 234 E C 2.137 178.730 176.600 -0.012 0.000 0.988 234 E CA 1.060 57.449 56.400 -0.019 0.000 0.804 234 E CB -0.204 29.471 29.700 -0.042 0.000 0.745 234 E HN 0.638 nan 8.360 nan 0.000 0.458 235 A N 0.871 123.656 122.820 -0.058 0.000 1.930 235 A HA -0.058 4.262 4.320 -0.000 0.000 0.217 235 A C 2.397 179.979 177.584 -0.003 0.000 1.175 235 A CA 1.497 53.490 52.037 -0.074 0.000 0.627 235 A CB -0.975 17.924 19.000 -0.168 0.000 0.815 235 A HN 0.365 nan 8.150 nan 0.000 0.443 236 G N -0.677 108.122 108.800 -0.003 0.000 2.440 236 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.218 236 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.218 236 G C 1.608 176.496 174.900 -0.021 0.000 1.154 236 G CA 1.358 46.484 45.100 0.044 0.000 0.767 236 G HN 0.591 nan 8.290 nan 0.000 0.552 237 Q N -0.716 119.071 119.800 -0.021 0.000 2.311 237 Q HA 0.088 4.428 4.340 -0.000 0.000 0.203 237 Q C 1.924 177.873 176.000 -0.085 0.000 0.954 237 Q CA 0.675 56.432 55.803 -0.076 0.000 0.885 237 Q CB -0.397 28.321 28.738 -0.033 0.000 0.963 237 Q HN 0.451 nan 8.270 nan 0.000 0.471 238 F N -0.324 119.531 119.950 -0.160 0.000 2.128 238 F HA -0.104 4.423 4.527 -0.000 0.000 0.295 238 F C 1.541 177.211 175.800 -0.216 0.000 1.100 238 F CA 1.039 58.938 58.000 -0.168 0.000 1.260 238 F CB -0.003 38.911 39.000 -0.144 0.000 1.009 238 F HN 0.097 nan 8.300 nan 0.000 0.476 239 I N 0.635 121.183 120.570 -0.037 0.000 2.252 239 I HA -0.230 3.940 4.170 -0.000 0.000 0.245 239 I C 2.730 178.645 176.117 -0.336 0.000 1.102 239 I CA 1.473 62.709 61.300 -0.107 0.000 1.385 239 I CB -2.008 36.055 38.000 0.105 0.000 1.064 239 I HN 0.222 nan 8.210 nan 0.000 0.414 240 A N 0.232 122.696 122.820 -0.593 0.000 1.933 240 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 240 A C 2.427 179.715 177.584 -0.492 0.000 1.175 240 A CA 2.325 53.775 52.037 -0.979 0.000 0.628 240 A CB -0.994 17.243 19.000 -1.272 0.000 0.814 240 A HN 0.401 nan 8.150 nan 0.000 0.444 241 T N 0.388 114.704 114.554 -0.397 0.000 2.674 241 T HA -0.085 4.265 4.350 -0.000 0.000 0.265 241 T C 1.835 176.349 174.700 -0.309 0.000 1.039 241 T CA 1.482 63.392 62.100 -0.317 0.000 1.150 241 T CB -0.389 68.288 68.868 -0.319 0.000 0.864 241 T HN 0.380 nan 8.240 nan 0.000 0.427 242 L N 0.669 121.650 121.223 -0.404 0.000 2.012 242 L HA -0.141 4.199 4.340 -0.000 0.000 0.210 242 L C 2.778 179.533 176.870 -0.192 0.000 1.073 242 L CA 1.583 56.224 54.840 -0.332 0.000 0.748 242 L CB -0.576 41.200 42.059 -0.472 0.000 0.891 242 L HN 0.355 nan 8.230 nan 0.000 0.431 243 E N -0.132 119.964 120.200 -0.173 0.000 2.077 243 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 243 E C 1.925 178.484 176.600 -0.068 0.000 0.989 243 E CA 1.017 57.366 56.400 -0.086 0.000 0.800 243 E CB -0.151 29.543 29.700 -0.009 0.000 0.746 243 E HN 0.483 nan 8.360 nan 0.000 0.452 244 N N 0.765 119.412 118.700 -0.088 0.000 2.309 244 N HA -0.141 4.599 4.740 -0.000 0.000 0.182 244 N C 1.889 177.368 175.510 -0.051 0.000 1.018 244 N CA 0.739 53.758 53.050 -0.052 0.000 0.876 244 N CB 0.003 38.454 38.487 -0.061 0.000 0.972 244 N HN 0.015 nan 8.380 nan 0.000 0.434 245 R N 1.452 121.908 120.500 -0.074 0.000 2.100 245 R HA 0.072 4.412 4.340 -0.000 0.000 0.220 245 R C 1.809 178.090 176.300 -0.030 0.000 1.091 245 R CA 1.279 57.345 56.100 -0.057 0.000 0.986 245 R CB -0.068 30.185 30.300 -0.078 0.000 0.888 245 R HN 0.236 nan 8.270 nan 0.000 0.444 246 Q N -1.209 118.575 119.800 -0.027 0.000 2.339 246 Q HA 0.222 4.561 4.340 -0.000 0.000 0.205 246 Q C 0.638 176.652 176.000 0.023 0.000 0.925 246 Q CA 0.657 56.463 55.803 0.004 0.000 0.898 246 Q CB 0.612 29.360 28.738 0.017 0.000 1.013 246 Q HN 0.545 nan 8.270 nan 0.000 0.504 247 G N 1.153 109.960 108.800 0.012 0.000 2.147 247 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.244 247 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.244 247 G C -0.173 174.774 174.900 0.079 0.000 1.005 247 G CA 0.163 45.286 45.100 0.037 0.000 0.713 247 G HN 0.177 nan 8.290 nan 0.000 0.515 248 L N -1.111 120.128 121.223 0.026 0.000 2.309 248 L HA 0.661 5.001 4.340 -0.000 0.000 0.261 248 L C 0.329 177.092 176.870 -0.177 0.000 1.021 248 L CA -1.274 53.599 54.840 0.055 0.000 0.823 248 L CB 1.802 43.934 42.059 0.122 0.000 1.366 248 L HN -0.079 nan 8.230 nan 0.000 0.423 249 K N 0.622 120.831 120.400 -0.318 0.000 2.118 249 K HA 0.607 4.927 4.320 -0.000 0.000 0.254 249 K C -1.102 175.491 176.600 -0.013 0.000 0.961 249 K CA -0.778 55.344 56.287 -0.275 0.000 0.876 249 K CB 2.611 34.783 32.500 -0.547 0.000 1.077 249 K HN 0.187 nan 8.250 nan 0.000 0.440 250 V N 1.284 121.232 119.914 0.056 0.000 2.539 250 V HA 0.275 4.394 4.120 -0.000 0.000 0.292 250 V C 0.324 176.458 176.094 0.067 0.000 1.045 250 V CA -0.305 62.082 62.300 0.145 0.000 0.945 250 V CB 1.028 33.000 31.823 0.249 0.000 0.993 250 V HN 1.019 nan 8.190 nan 0.000 0.464 251 A N 2.847 125.705 122.820 0.063 0.000 2.610 251 A HA -0.211 4.108 4.320 -0.000 0.000 0.299 251 A C 0.408 177.954 177.584 -0.064 0.000 1.487 251 A CA 0.719 52.727 52.037 -0.049 0.000 0.743 251 A CB -1.803 17.030 19.000 -0.279 0.000 1.070 251 A HN 1.490 nan 8.150 nan 0.000 0.439 252 C N 1.109 120.406 119.300 -0.004 0.000 2.203 252 C HA 0.662 5.122 4.460 -0.000 0.000 0.325 252 C C -0.287 174.619 174.990 -0.140 0.000 1.156 252 C CA -1.534 57.492 59.018 0.013 0.000 1.597 252 C CB 0.010 27.777 27.740 0.045 0.000 2.148 252 C HN 0.510 nan 8.230 nan 0.000 0.472 253 P HA -0.116 nan 4.420 nan 0.000 0.218 253 P C 1.097 178.044 177.300 -0.590 0.000 1.148 253 P CA 1.563 64.329 63.100 -0.557 0.000 0.822 253 P CB 0.264 31.309 31.700 -1.091 0.000 0.784 254 E N -0.384 119.441 120.200 -0.625 0.000 2.072 254 E HA -0.183 4.166 4.350 -0.000 0.000 0.191 254 E C 2.064 178.557 176.600 -0.179 0.000 0.985 254 E CA 0.985 57.112 56.400 -0.455 0.000 0.801 254 E CB -0.607 28.918 29.700 -0.292 0.000 0.750 254 E HN 0.418 nan 8.360 nan 0.000 0.452 255 E N 0.688 120.813 120.200 -0.124 0.000 2.077 255 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 255 E C 1.920 178.503 176.600 -0.029 0.000 0.989 255 E CA 1.070 57.451 56.400 -0.031 0.000 0.800 255 E CB -0.080 29.622 29.700 0.004 0.000 0.746 255 E HN 0.258 nan 8.360 nan 0.000 0.452 256 I N 0.814 121.331 120.570 -0.089 0.000 2.286 256 I HA -0.202 3.968 4.170 -0.000 0.000 0.245 256 I C 2.595 178.584 176.117 -0.214 0.000 1.104 256 I CA 0.847 62.068 61.300 -0.131 0.000 1.397 256 I CB -0.335 37.601 38.000 -0.106 0.000 1.072 256 I HN 0.219 nan 8.210 nan 0.000 0.417 257 A N 0.391 123.134 122.820 -0.129 0.000 1.883 257 A HA -0.313 4.006 4.320 -0.000 0.000 0.217 257 A C 2.309 179.872 177.584 -0.036 0.000 1.186 257 A CA 1.812 53.822 52.037 -0.045 0.000 0.624 257 A CB -1.140 17.965 19.000 0.176 0.000 0.822 257 A HN 0.531 nan 8.150 nan 0.000 0.444 258 Y N 0.662 120.893 120.300 -0.116 0.000 2.224 258 Y HA -0.167 4.383 4.550 -0.000 0.000 0.289 258 Y C 2.350 178.168 175.900 -0.136 0.000 1.146 258 Y CA 1.906 59.949 58.100 -0.096 0.000 1.182 258 Y CB -0.341 38.060 38.460 -0.099 0.000 0.983 258 Y HN 0.302 nan 8.280 nan 0.000 0.524 259 R N -0.412 119.914 120.500 -0.290 0.000 2.153 259 R HA -0.036 4.304 4.340 -0.000 0.000 0.218 259 R C 1.692 177.769 176.300 -0.372 0.000 1.072 259 R CA 1.066 56.941 56.100 -0.375 0.000 0.990 259 R CB -0.075 30.078 30.300 -0.245 0.000 0.889 259 R HN 0.420 nan 8.270 nan 0.000 0.452 260 Q N 0.867 120.385 119.800 -0.470 0.000 2.365 260 Q HA 0.054 4.394 4.340 -0.000 0.000 0.203 260 Q C -0.252 175.488 176.000 -0.433 0.000 0.929 260 Q CA 0.176 55.613 55.803 -0.610 0.000 0.948 260 Q CB 0.623 28.548 28.738 -1.354 0.000 1.043 260 Q HN 0.218 nan 8.270 nan 0.000 0.505 261 K N -0.848 119.395 120.400 -0.263 0.000 3.088 261 K HA -0.179 4.141 4.320 -0.000 0.000 0.273 261 K C -0.059 176.641 176.600 0.167 0.000 1.111 261 K CA 0.797 57.050 56.287 -0.057 0.000 0.803 261 K CB -1.742 30.744 32.500 -0.023 0.000 1.226 261 K HN 0.341 nan 8.250 nan 0.000 0.485 262 W N 0.876 122.202 121.300 0.044 0.000 3.003 262 W HA 0.265 4.925 4.660 -0.000 0.000 0.257 262 W C 1.433 178.008 176.519 0.094 0.000 1.308 262 W CA 0.266 57.651 57.345 0.067 0.000 1.529 262 W CB -0.189 29.318 29.460 0.078 0.000 1.115 262 W HN 0.300 nan 8.180 nan 0.000 0.659 263 I N -1.510 119.246 120.570 0.311 0.000 3.174 263 I HA 0.541 4.711 4.170 -0.000 0.000 0.313 263 I C -0.643 175.621 176.117 0.245 0.000 1.155 263 I CA -1.236 60.216 61.300 0.253 0.000 0.977 263 I CB 2.104 40.255 38.000 0.251 0.000 1.248 263 I HN -0.271 nan 8.210 nan 0.000 0.453 264 D N 2.253 122.776 120.400 0.205 0.000 2.506 264 D HA 0.594 5.234 4.640 -0.000 0.000 0.254 264 D C 0.937 177.344 176.300 0.177 0.000 1.089 264 D CA -0.352 53.778 54.000 0.217 0.000 1.050 264 D CB 1.485 42.369 40.800 0.139 0.000 1.221 264 D HN 0.706 nan 8.370 nan 0.000 0.589 265 A N 0.037 122.965 122.820 0.180 0.000 1.948 265 A HA -0.022 4.298 4.320 -0.000 0.000 0.220 265 A C 2.120 179.680 177.584 -0.041 0.000 1.177 265 A CA 2.599 54.638 52.037 0.004 0.000 0.636 265 A CB -1.411 17.618 19.000 0.048 0.000 0.815 265 A HN 0.703 nan 8.150 nan 0.000 0.449 266 A N -0.617 122.213 122.820 0.017 0.000 1.898 266 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 266 A C 2.122 179.714 177.584 0.014 0.000 1.181 266 A CA 1.495 53.539 52.037 0.012 0.000 0.620 266 A CB -0.533 18.485 19.000 0.029 0.000 0.819 266 A HN 0.678 nan 8.150 nan 0.000 0.442 267 Q N -0.949 118.875 119.800 0.039 0.000 2.079 267 Q HA -0.141 4.199 4.340 -0.000 0.000 0.200 267 Q C 2.033 178.054 176.000 0.035 0.000 0.974 267 Q CA 1.296 57.136 55.803 0.061 0.000 0.840 267 Q CB -0.422 28.380 28.738 0.106 0.000 0.898 267 Q HN 0.517 nan 8.270 nan 0.000 0.430 268 L N 1.523 122.727 121.223 -0.031 0.000 2.079 268 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 268 L C 2.137 178.955 176.870 -0.088 0.000 1.081 268 L CA 1.881 56.652 54.840 -0.116 0.000 0.752 268 L CB -0.441 41.392 42.059 -0.376 0.000 0.896 268 L HN 0.210 nan 8.230 nan 0.000 0.433 269 E N -0.943 119.212 120.200 -0.076 0.000 2.072 269 E HA -0.232 4.118 4.350 -0.000 0.000 0.191 269 E C 2.211 178.807 176.600 -0.005 0.000 0.985 269 E CA 0.895 57.265 56.400 -0.050 0.000 0.801 269 E CB 0.006 29.680 29.700 -0.043 0.000 0.750 269 E HN 0.435 nan 8.360 nan 0.000 0.452 270 K N 0.276 120.685 120.400 0.015 0.000 2.032 270 K HA -0.149 4.171 4.320 -0.000 0.000 0.209 270 K C 2.219 178.856 176.600 0.062 0.000 1.048 270 K CA 1.154 57.465 56.287 0.039 0.000 0.927 270 K CB -0.124 32.406 32.500 0.049 0.000 0.712 270 K HN 0.190 nan 8.250 nan 0.000 0.441 271 L N 0.095 121.366 121.223 0.080 0.000 2.079 271 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 271 L C 2.468 179.408 176.870 0.117 0.000 1.081 271 L CA 1.264 56.182 54.840 0.130 0.000 0.752 271 L CB -0.474 41.679 42.059 0.157 0.000 0.896 271 L HN 0.239 nan 8.230 nan 0.000 0.433 272 A N -0.297 122.562 122.820 0.066 0.000 1.970 272 A HA -0.006 4.314 4.320 -0.000 0.000 0.216 272 A C 2.563 180.185 177.584 0.064 0.000 1.170 272 A CA 1.190 53.265 52.037 0.064 0.000 0.645 272 A CB -0.514 18.491 19.000 0.008 0.000 0.816 272 A HN 0.360 nan 8.150 nan 0.000 0.447 273 A N 0.933 123.782 122.820 0.048 0.000 1.869 273 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 273 A C 0.200 177.814 177.584 0.050 0.000 1.203 273 A CA 2.143 54.204 52.037 0.040 0.000 0.638 273 A CB -1.899 17.121 19.000 0.034 0.000 0.831 273 A HN 0.464 nan 8.150 nan 0.000 0.450 274 P HA -0.024 nan 4.420 nan 0.000 0.225 274 P C 0.763 178.103 177.300 0.067 0.000 1.148 274 P CA 0.808 63.943 63.100 0.058 0.000 0.779 274 P CB -0.069 31.671 31.700 0.066 0.000 0.780 275 L N -2.025 119.251 121.223 0.088 0.000 2.728 275 L HA 0.321 4.661 4.340 -0.000 0.000 0.238 275 L C 2.034 178.960 176.870 0.093 0.000 1.143 275 L CA -0.031 54.872 54.840 0.105 0.000 0.937 275 L CB -0.476 41.687 42.059 0.173 0.000 1.225 275 L HN -0.122 nan 8.230 nan 0.000 0.507 276 A N 0.322 123.182 122.820 0.067 0.000 2.024 276 A HA -0.160 4.160 4.320 -0.000 0.000 0.220 276 A C 2.130 179.743 177.584 0.048 0.000 1.164 276 A CA 1.323 53.392 52.037 0.053 0.000 0.643 276 A CB -0.153 18.869 19.000 0.037 0.000 0.806 276 A HN 0.144 nan 8.150 nan 0.000 0.451 277 K N 0.382 120.809 120.400 0.045 0.000 2.362 277 K HA -0.058 4.262 4.320 -0.000 0.000 0.200 277 K C 0.381 177.006 176.600 0.042 0.000 1.046 277 K CA 0.984 57.292 56.287 0.036 0.000 0.952 277 K CB -0.670 31.848 32.500 0.028 0.000 0.753 277 K HN 0.928 nan 8.250 nan 0.000 0.466 278 N N -3.065 115.671 118.700 0.060 0.000 2.545 278 N HA 0.304 5.044 4.740 -0.000 0.000 0.289 278 N C 1.165 176.732 175.510 0.095 0.000 1.279 278 N CA -0.312 52.779 53.050 0.068 0.000 0.824 278 N CB 0.698 39.224 38.487 0.065 0.000 1.395 278 N HN -0.184 nan 8.380 nan 0.000 0.526 279 G N -0.641 108.213 108.800 0.089 0.000 2.469 279 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.220 279 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.220 279 G C 0.929 175.912 174.900 0.139 0.000 1.136 279 G CA 0.859 46.016 45.100 0.094 0.000 0.759 279 G HN 0.634 nan 8.290 nan 0.000 0.562 280 Y N 1.620 121.953 120.300 0.056 0.000 2.097 280 Y HA -0.078 4.471 4.550 -0.000 0.000 0.282 280 Y C 2.885 178.864 175.900 0.131 0.000 1.152 280 Y CA 1.906 60.061 58.100 0.092 0.000 1.136 280 Y CB -0.450 38.050 38.460 0.067 0.000 0.975 280 Y HN 0.150 nan 8.280 nan 0.000 0.498 281 G N -0.959 108.006 108.800 0.275 0.000 2.402 281 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.216 281 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.216 281 G C 1.411 176.358 174.900 0.078 0.000 1.162 281 G CA 0.872 46.071 45.100 0.165 0.000 0.777 281 G HN 0.459 nan 8.290 nan 0.000 0.539 282 Q N -0.974 118.876 119.800 0.083 0.000 2.096 282 Q HA -0.184 4.155 4.340 -0.000 0.000 0.204 282 Q C 2.212 178.237 176.000 0.041 0.000 0.982 282 Q CA 1.622 57.456 55.803 0.051 0.000 0.850 282 Q CB -0.350 28.422 28.738 0.057 0.000 0.901 282 Q HN 0.631 nan 8.270 nan 0.000 0.422 283 Y N 1.060 121.311 120.300 -0.081 0.000 2.145 283 Y HA -0.214 4.335 4.550 -0.000 0.000 0.286 283 Y C 1.744 177.556 175.900 -0.146 0.000 1.145 283 Y CA 1.408 59.429 58.100 -0.132 0.000 1.148 283 Y CB -0.250 38.079 38.460 -0.219 0.000 0.981 283 Y HN 0.018 nan 8.280 nan 0.000 0.507 284 L N 0.083 121.193 121.223 -0.188 0.000 2.079 284 L HA -0.273 4.067 4.340 -0.000 0.000 0.210 284 L C 2.477 179.194 176.870 -0.255 0.000 1.081 284 L CA 1.777 56.456 54.840 -0.269 0.000 0.752 284 L CB -0.584 41.410 42.059 -0.110 0.000 0.896 284 L HN 0.199 nan 8.230 nan 0.000 0.433 285 K N -0.053 120.254 120.400 -0.155 0.000 2.057 285 K HA -0.201 4.119 4.320 -0.000 0.000 0.206 285 K C 2.220 178.726 176.600 -0.156 0.000 1.050 285 K CA 1.205 57.413 56.287 -0.131 0.000 0.935 285 K CB -0.168 32.292 32.500 -0.067 0.000 0.715 285 K HN 0.172 nan 8.250 nan 0.000 0.439 286 R N 1.354 121.757 120.500 -0.163 0.000 2.193 286 R HA -0.063 4.276 4.340 -0.000 0.000 0.229 286 R C 1.956 178.137 176.300 -0.198 0.000 1.110 286 R CA 0.770 56.782 56.100 -0.147 0.000 0.988 286 R CB -0.129 30.107 30.300 -0.107 0.000 0.871 286 R HN 0.149 nan 8.270 nan 0.000 0.458 287 L N 0.459 121.499 121.223 -0.305 0.000 2.275 287 L HA -0.115 4.225 4.340 -0.000 0.000 0.215 287 L C 1.732 178.505 176.870 -0.162 0.000 1.119 287 L CA 0.758 55.430 54.840 -0.281 0.000 0.790 287 L CB -0.083 41.749 42.059 -0.378 0.000 0.919 287 L HN 0.304 nan 8.230 nan 0.000 0.443 288 L N -0.903 120.211 121.223 -0.183 0.000 2.492 288 L HA -0.045 4.295 4.340 -0.000 0.000 0.223 288 L C 1.926 178.761 176.870 -0.058 0.000 1.132 288 L CA 1.008 55.769 54.840 -0.131 0.000 0.850 288 L CB -0.250 41.712 42.059 -0.163 0.000 0.966 288 L HN 0.296 nan 8.230 nan 0.000 0.454 289 T N -4.278 110.234 114.554 -0.070 0.000 3.145 289 T HA 0.178 4.528 4.350 -0.000 0.000 0.281 289 T C 0.160 174.828 174.700 -0.053 0.000 1.003 289 T CA -0.451 61.619 62.100 -0.050 0.000 0.901 289 T CB 0.162 69.001 68.868 -0.048 0.000 1.112 289 T HN 0.250 nan 8.240 nan 0.000 0.535 290 E N 0.704 120.863 120.200 -0.068 0.000 2.308 290 E HA 0.420 4.770 4.350 -0.000 0.000 0.275 290 E C -1.405 175.126 176.600 -0.115 0.000 0.890 290 E CA -0.571 55.779 56.400 -0.083 0.000 0.754 290 E CB 2.005 31.658 29.700 -0.079 0.000 1.207 290 E HN 0.042 nan 8.360 nan 0.000 0.426 291 T N 2.574 117.028 114.554 -0.166 0.000 2.817 291 T HA 0.336 4.686 4.350 -0.000 0.000 0.293 291 T C -0.729 173.731 174.700 -0.399 0.000 0.964 291 T CA -0.281 61.646 62.100 -0.289 0.000 1.085 291 T CB 0.886 69.532 68.868 -0.370 0.000 0.921 291 T HN 0.254 nan 8.240 nan 0.000 0.502 292 V N 5.382 125.069 119.914 -0.379 0.000 2.380 292 V HA 0.328 4.448 4.120 -0.000 0.000 0.286 292 V C -0.623 175.306 176.094 -0.275 0.000 1.015 292 V CA -1.050 61.082 62.300 -0.280 0.000 0.834 292 V CB 0.179 31.934 31.823 -0.113 0.000 1.009 292 V HN 0.823 nan 8.190 nan 0.000 0.428 293 Y N 0.000 120.294 120.300 -0.009 0.000 2.660 293 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 293 Y CA 0.000 58.090 58.100 -0.016 0.000 1.940 293 Y CB 0.000 38.453 38.460 -0.012 0.000 1.050 293 Y HN 0.000 nan 8.280 nan 0.000 0.758