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 3iub_1_A DATA FIRST_RESID 4 DATA SEQUENCE PAFHPGELNV YSAPGDVADV SRALRLTGRR VMLVPTMGAL HEGHLALVRA DATA SEQUENCE AKRVPGSVVV VSIFVNPMQF GAGGDLDAYP RTPDDDLAQL RAEGVEIAFT DATA SEQUENCE PTTAAMYPDG LRTTVQPGPL AAELEGGPRP THFAGVLTVV LKLLQIVRPD DATA SEQUENCE RVFFGEKDYQ QLVLIRQLVA DFNLDVAVVG VPTVREADGL AMSSRNRYLD DATA SEQUENCE PAQRAAAVAL SAALTAAAHA ATAGAQAALD AARAVLDAAP GVAVDYLELR DATA SEQUENCE DIGLGPMPLN GSGRLLVAAR LGTTRLLDNI AIEIGT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.338 177.300 0.063 0.000 1.155 4 P CA 0.000 63.125 63.100 0.042 0.000 0.800 4 P CB 0.000 31.759 31.700 0.099 0.000 0.726 5 A N 0.334 123.205 122.820 0.086 0.000 2.386 5 A HA 0.606 4.898 4.320 -0.046 0.000 0.248 5 A C -0.867 176.758 177.584 0.068 0.000 1.082 5 A CA -0.107 51.925 52.037 -0.008 0.000 0.789 5 A CB 0.020 18.947 19.000 -0.121 0.000 1.025 5 A HN 0.518 nan 8.150 nan 0.000 0.490 6 F N 2.516 122.329 119.950 -0.228 0.000 2.536 6 F HA 0.456 4.956 4.527 -0.045 0.000 0.322 6 F C -0.811 174.817 175.800 -0.286 0.000 1.144 6 F CA -0.604 57.309 58.000 -0.145 0.000 0.924 6 F CB 1.477 40.478 39.000 0.001 0.000 1.181 6 F HN 0.607 nan 8.300 nan 0.000 0.438 7 H N 6.393 125.081 119.070 -0.636 0.000 2.623 7 H HA 0.335 4.864 4.556 -0.046 0.000 0.299 7 H C -2.551 172.257 175.328 -0.866 0.000 1.052 7 H CA -2.074 53.632 56.048 -0.570 0.000 1.231 7 H CB 1.124 30.717 29.762 -0.281 0.000 1.389 7 H HN 0.356 nan 8.280 nan 0.000 0.469 8 P HA 0.051 nan 4.420 nan 0.000 0.269 8 P C 1.092 178.284 177.300 -0.180 0.000 1.209 8 P CA 0.588 63.450 63.100 -0.396 0.000 0.776 8 P CB 0.698 32.351 31.700 -0.078 0.000 0.876 9 G N 0.448 109.192 108.800 -0.093 0.000 2.168 9 G HA2 -0.250 3.682 3.960 -0.046 0.000 0.263 9 G HA3 -0.250 3.682 3.960 -0.046 0.000 0.263 9 G C -0.088 174.774 174.900 -0.062 0.000 0.977 9 G CA 0.122 45.192 45.100 -0.050 0.000 0.659 9 G HN 0.582 nan 8.290 nan 0.000 0.533 10 E N -1.356 118.786 120.200 -0.096 0.000 2.359 10 E HA 0.636 4.959 4.350 -0.046 0.000 0.266 10 E C -0.767 175.798 176.600 -0.058 0.000 0.920 10 E CA -1.257 55.098 56.400 -0.074 0.000 0.788 10 E CB 1.874 31.525 29.700 -0.082 0.000 1.279 10 E HN 0.140 nan 8.360 nan 0.000 0.438 11 L N 2.546 123.747 121.223 -0.037 0.000 2.325 11 L HA 0.227 4.540 4.340 -0.046 0.000 0.284 11 L C -0.912 175.927 176.870 -0.051 0.000 1.089 11 L CA 0.071 54.898 54.840 -0.021 0.000 0.836 11 L CB -0.035 42.013 42.059 -0.018 0.000 1.184 11 L HN 0.368 nan 8.230 nan 0.000 0.444 12 N N 4.788 123.456 118.700 -0.053 0.000 2.422 12 N HA 0.316 5.029 4.740 -0.046 0.000 0.266 12 N C -1.192 174.107 175.510 -0.352 0.000 1.007 12 N CA -0.441 52.489 53.050 -0.200 0.000 0.941 12 N CB 2.140 40.568 38.487 -0.099 0.000 1.115 12 N HN 0.327 nan 8.380 nan 0.000 0.492 13 V N 3.639 123.303 119.914 -0.416 0.000 2.370 13 V HA 0.366 4.458 4.120 -0.046 0.000 0.283 13 V C -0.970 174.885 176.094 -0.399 0.000 1.023 13 V CA -0.601 61.533 62.300 -0.278 0.000 0.857 13 V CB 0.174 31.932 31.823 -0.108 0.000 0.985 13 V HN 0.482 nan 8.190 nan 0.000 0.443 14 Y N 1.956 122.344 120.300 0.146 0.000 2.409 14 Y HA 0.449 4.970 4.550 -0.047 0.000 0.343 14 Y C 1.136 177.181 175.900 0.242 0.000 0.973 14 Y CA -0.693 57.503 58.100 0.161 0.000 1.064 14 Y CB 2.386 40.923 38.460 0.128 0.000 1.207 14 Y HN 0.534 nan 8.280 nan 0.000 0.452 15 S N 0.916 116.804 115.700 0.312 0.000 2.497 15 S HA 0.260 4.703 4.470 -0.046 0.000 0.221 15 S C 0.727 175.490 174.600 0.272 0.000 1.037 15 S CA 0.090 58.420 58.200 0.216 0.000 0.920 15 S CB 0.283 63.544 63.200 0.101 0.000 0.800 15 S HN 0.672 nan 8.310 nan 0.000 0.505 16 A N 2.719 125.690 122.820 0.251 0.000 2.362 16 A HA 0.503 4.795 4.320 -0.046 0.000 0.276 16 A C -1.656 176.032 177.584 0.173 0.000 1.153 16 A CA -1.427 50.713 52.037 0.171 0.000 0.813 16 A CB 0.201 19.253 19.000 0.087 0.000 1.081 16 A HN 0.060 nan 8.150 nan 0.000 0.507 17 P HA -0.179 nan 4.420 nan 0.000 0.216 17 P C 1.741 178.936 177.300 -0.175 0.000 1.153 17 P CA 2.057 65.152 63.100 -0.008 0.000 0.858 17 P CB 0.198 31.924 31.700 0.043 0.000 0.789 18 G N -0.568 108.172 108.800 -0.100 0.000 2.432 18 G HA2 -0.246 3.686 3.960 -0.046 0.000 0.219 18 G HA3 -0.246 3.686 3.960 -0.046 0.000 0.219 18 G C 1.201 175.991 174.900 -0.184 0.000 1.135 18 G CA 0.910 45.934 45.100 -0.127 0.000 0.767 18 G HN 0.190 nan 8.290 nan 0.000 0.550 19 D N -0.146 120.142 120.400 -0.186 0.000 2.084 19 D HA -0.080 4.532 4.640 -0.046 0.000 0.196 19 D C 2.594 178.558 176.300 -0.560 0.000 0.985 19 D CA 0.734 54.553 54.000 -0.302 0.000 0.826 19 D CB -0.684 40.010 40.800 -0.176 0.000 0.978 19 D HN 0.107 nan 8.370 nan 0.000 0.456 20 V N 0.712 120.287 119.914 -0.566 0.000 2.407 20 V HA -0.196 3.896 4.120 -0.046 0.000 0.248 20 V C 2.137 177.931 176.094 -0.501 0.000 1.055 20 V CA 2.018 63.930 62.300 -0.648 0.000 1.049 20 V CB -0.472 30.899 31.823 -0.753 0.000 0.662 20 V HN 0.190 nan 8.190 nan 0.000 0.455 21 A N -0.378 122.191 122.820 -0.419 0.000 1.877 21 A HA -0.233 4.059 4.320 -0.046 0.000 0.216 21 A C 1.961 179.393 177.584 -0.253 0.000 1.186 21 A CA 2.061 53.920 52.037 -0.298 0.000 0.620 21 A CB -0.738 18.123 19.000 -0.231 0.000 0.822 21 A HN 0.599 nan 8.150 nan 0.000 0.443 22 D N -0.362 119.885 120.400 -0.255 0.000 2.117 22 D HA -0.089 4.523 4.640 -0.046 0.000 0.198 22 D C 2.084 178.240 176.300 -0.240 0.000 0.982 22 D CA 1.392 55.265 54.000 -0.212 0.000 0.828 22 D CB -0.478 40.210 40.800 -0.187 0.000 0.967 22 D HN 0.204 nan 8.370 nan 0.000 0.464 23 V N 0.575 120.287 119.914 -0.336 0.000 2.295 23 V HA -0.212 3.880 4.120 -0.046 0.000 0.246 23 V C 2.585 178.479 176.094 -0.334 0.000 1.049 23 V CA 1.834 63.918 62.300 -0.360 0.000 1.024 23 V CB -0.562 30.958 31.823 -0.505 0.000 0.648 23 V HN 0.198 nan 8.190 nan 0.000 0.447 24 S N -0.407 115.107 115.700 -0.309 0.000 2.359 24 S HA -0.244 4.198 4.470 -0.046 0.000 0.224 24 S C 2.194 176.681 174.600 -0.189 0.000 1.035 24 S CA 1.864 59.918 58.200 -0.243 0.000 1.018 24 S CB -0.221 62.850 63.200 -0.215 0.000 0.876 24 S HN 0.546 nan 8.310 nan 0.000 0.448 25 R N 0.549 120.946 120.500 -0.172 0.000 2.081 25 R HA 0.049 4.362 4.340 -0.046 0.000 0.235 25 R C 2.661 178.889 176.300 -0.119 0.000 1.131 25 R CA 1.298 57.321 56.100 -0.129 0.000 0.960 25 R CB -0.593 29.637 30.300 -0.116 0.000 0.856 25 R HN 0.500 nan 8.270 nan 0.000 0.436 26 A N 0.953 123.690 122.820 -0.138 0.000 1.877 26 A HA -0.157 4.136 4.320 -0.046 0.000 0.216 26 A C 2.137 179.649 177.584 -0.120 0.000 1.186 26 A CA 1.251 53.217 52.037 -0.118 0.000 0.620 26 A CB -0.595 18.331 19.000 -0.124 0.000 0.822 26 A HN 0.203 nan 8.150 nan 0.000 0.443 27 L N -1.371 119.748 121.223 -0.173 0.000 2.046 27 L HA -0.180 4.132 4.340 -0.046 0.000 0.208 27 L C 2.774 179.582 176.870 -0.105 0.000 1.077 27 L CA 1.665 56.404 54.840 -0.168 0.000 0.747 27 L CB -0.344 41.556 42.059 -0.265 0.000 0.896 27 L HN 0.339 nan 8.230 nan 0.000 0.432 28 R N 0.443 120.883 120.500 -0.100 0.000 2.096 28 R HA -0.111 4.201 4.340 -0.046 0.000 0.235 28 R C 2.056 178.325 176.300 -0.052 0.000 1.127 28 R CA 1.479 57.538 56.100 -0.068 0.000 0.968 28 R CB -0.522 29.738 30.300 -0.067 0.000 0.861 28 R HN 0.267 nan 8.270 nan 0.000 0.440 29 L N 0.033 121.222 121.223 -0.057 0.000 2.465 29 L HA -0.031 4.282 4.340 -0.046 0.000 0.224 29 L C 1.407 178.258 176.870 -0.032 0.000 1.145 29 L CA 1.484 56.299 54.840 -0.042 0.000 0.834 29 L CB -0.272 41.760 42.059 -0.045 0.000 0.944 29 L HN 0.384 nan 8.230 nan 0.000 0.451 30 T N -4.687 109.846 114.554 -0.035 0.000 3.122 30 T HA 0.330 4.652 4.350 -0.046 0.000 0.250 30 T C 1.321 176.013 174.700 -0.013 0.000 1.067 30 T CA 0.390 62.478 62.100 -0.020 0.000 0.966 30 T CB 0.783 69.642 68.868 -0.015 0.000 1.002 30 T HN 0.395 nan 8.240 nan 0.000 0.542 31 G N 1.665 110.455 108.800 -0.018 0.000 2.213 31 G HA2 -0.203 3.729 3.960 -0.046 0.000 0.226 31 G HA3 -0.203 3.729 3.960 -0.046 0.000 0.226 31 G C 0.224 175.119 174.900 -0.008 0.000 0.992 31 G CA -0.608 44.486 45.100 -0.010 0.000 0.632 31 G HN 0.563 nan 8.290 nan 0.000 0.511 32 R N 0.899 121.391 120.500 -0.014 0.000 2.537 32 R HA 0.372 4.685 4.340 -0.046 0.000 0.280 32 R C 0.571 176.862 176.300 -0.015 0.000 1.058 32 R CA -0.145 55.948 56.100 -0.011 0.000 1.057 32 R CB 0.394 30.680 30.300 -0.023 0.000 0.973 32 R HN 0.386 nan 8.270 nan 0.000 0.438 33 R N 1.233 121.734 120.500 0.001 0.000 2.297 33 R HA 0.267 4.580 4.340 -0.046 0.000 0.308 33 R C -0.376 175.931 176.300 0.011 0.000 1.029 33 R CA -0.531 55.575 56.100 0.008 0.000 0.929 33 R CB 1.223 31.539 30.300 0.027 0.000 1.046 33 R HN 0.239 nan 8.270 nan 0.000 0.461 34 V N 5.376 125.293 119.914 0.004 0.000 2.383 34 V HA 0.261 4.354 4.120 -0.046 0.000 0.275 34 V C 0.208 176.333 176.094 0.052 0.000 1.036 34 V CA -0.388 61.913 62.300 0.003 0.000 0.889 34 V CB 1.349 33.151 31.823 -0.035 0.000 0.985 34 V HN 0.630 nan 8.190 nan 0.000 0.459 35 M N 5.903 125.551 119.600 0.079 0.000 2.336 35 M HA 0.532 4.984 4.480 -0.046 0.000 0.342 35 M C -0.835 175.544 176.300 0.131 0.000 1.128 35 M CA -0.790 54.613 55.300 0.173 0.000 1.016 35 M CB 1.493 34.193 32.600 0.167 0.000 1.665 35 M HN 0.500 nan 8.290 nan 0.000 0.445 36 L N 4.028 125.359 121.223 0.179 0.000 2.333 36 L HA 0.642 4.954 4.340 -0.046 0.000 0.280 36 L C -1.173 175.768 176.870 0.118 0.000 1.004 36 L CA -0.420 54.487 54.840 0.112 0.000 0.820 36 L CB 1.628 43.731 42.059 0.074 0.000 1.247 36 L HN 0.466 nan 8.230 nan 0.000 0.416 37 V N 6.819 126.760 119.914 0.045 0.000 2.284 37 V HA 0.444 4.536 4.120 -0.046 0.000 0.274 37 V C -2.277 173.800 176.094 -0.029 0.000 1.023 37 V CA -1.302 60.988 62.300 -0.016 0.000 0.808 37 V CB 1.027 32.837 31.823 -0.022 0.000 1.035 37 V HN 0.697 nan 8.190 nan 0.000 0.445 38 P HA 0.434 nan 4.420 nan 0.000 0.287 38 P C -0.221 177.120 177.300 0.067 0.000 1.281 38 P CA 0.068 63.176 63.100 0.014 0.000 0.781 38 P CB 1.207 32.940 31.700 0.054 0.000 0.903 39 T N -0.611 114.000 114.554 0.095 0.000 2.883 39 T HA 0.509 4.832 4.350 -0.046 0.000 0.296 39 T C 0.475 175.232 174.700 0.095 0.000 1.117 39 T CA -0.881 61.280 62.100 0.101 0.000 1.006 39 T CB 1.069 69.897 68.868 -0.065 0.000 1.191 39 T HN 0.138 nan 8.240 nan 0.000 0.508 40 M N 1.766 121.433 119.600 0.112 0.000 2.637 40 M HA 0.317 4.770 4.480 -0.046 0.000 0.286 40 M C 1.288 177.659 176.300 0.118 0.000 1.246 40 M CA 0.182 55.531 55.300 0.082 0.000 0.978 40 M CB -0.715 31.886 32.600 0.002 0.000 1.417 40 M HN 1.228 nan 8.290 nan 0.000 0.487 41 G N 1.408 110.200 108.800 -0.012 0.000 2.601 41 G HA2 -0.143 3.789 3.960 -0.046 0.000 0.252 41 G HA3 -0.143 3.789 3.960 -0.046 0.000 0.252 41 G C 0.248 175.117 174.900 -0.052 0.000 1.294 41 G CA 0.018 45.085 45.100 -0.054 0.000 0.912 41 G HN 1.119 nan 8.290 nan 0.000 0.574 42 A N -2.038 120.778 122.820 -0.006 0.000 2.610 42 A HA -0.044 4.248 4.320 -0.046 0.000 0.299 42 A C 0.768 178.339 177.584 -0.021 0.000 1.487 42 A CA 1.719 53.765 52.037 0.015 0.000 0.743 42 A CB -1.960 17.072 19.000 0.054 0.000 1.070 42 A HN 1.807 nan 8.150 nan 0.000 0.439 43 L N 0.889 122.031 121.223 -0.134 0.000 2.456 43 L HA 0.537 4.850 4.340 -0.046 0.000 0.272 43 L C 0.931 177.845 176.870 0.074 0.000 1.189 43 L CA 0.228 54.943 54.840 -0.209 0.000 0.846 43 L CB 0.339 42.279 42.059 -0.199 0.000 1.111 43 L HN 0.860 nan 8.230 nan 0.000 0.475 44 H N -0.838 118.465 119.070 0.388 0.000 2.960 44 H HA 0.345 4.873 4.556 -0.047 0.000 0.303 44 H C 0.142 175.559 175.328 0.148 0.000 1.412 44 H CA -0.920 55.242 56.048 0.189 0.000 1.227 44 H CB 0.498 30.335 29.762 0.125 0.000 1.912 44 H HN 0.299 nan 8.280 nan 0.000 0.583 45 E N 0.298 120.692 120.200 0.322 0.000 2.204 45 E HA -0.099 4.224 4.350 -0.046 0.000 0.195 45 E C 2.044 178.760 176.600 0.193 0.000 0.990 45 E CA 1.239 57.752 56.400 0.188 0.000 0.821 45 E CB -0.596 29.172 29.700 0.114 0.000 0.750 45 E HN 0.853 nan 8.360 nan 0.000 0.477 46 G N 0.341 109.355 108.800 0.356 0.000 2.421 46 G HA2 -0.272 3.660 3.960 -0.046 0.000 0.216 46 G HA3 -0.272 3.660 3.960 -0.046 0.000 0.216 46 G C 1.241 176.153 174.900 0.021 0.000 1.171 46 G CA 1.103 46.316 45.100 0.188 0.000 0.775 46 G HN 0.372 nan 8.290 nan 0.000 0.543 47 H N 0.229 119.278 119.070 -0.035 0.000 2.352 47 H HA 0.054 4.581 4.556 -0.047 0.000 0.299 47 H C 2.600 177.905 175.328 -0.038 0.000 1.097 47 H CA 1.189 57.183 56.048 -0.089 0.000 1.311 47 H CB -0.136 29.503 29.762 -0.204 0.000 1.377 47 H HN 0.236 nan 8.280 nan 0.000 0.504 48 L N -0.026 121.260 121.223 0.105 0.000 2.141 48 L HA -0.123 4.190 4.340 -0.046 0.000 0.209 48 L C 2.741 179.627 176.870 0.026 0.000 1.094 48 L CA 0.679 55.550 54.840 0.053 0.000 0.763 48 L CB -0.540 41.551 42.059 0.053 0.000 0.908 48 L HN 0.362 nan 8.230 nan 0.000 0.437 49 A N 0.540 123.385 122.820 0.042 0.000 1.933 49 A HA -0.156 4.136 4.320 -0.046 0.000 0.218 49 A C 2.263 179.851 177.584 0.006 0.000 1.175 49 A CA 1.357 53.412 52.037 0.031 0.000 0.628 49 A CB -0.579 18.453 19.000 0.054 0.000 0.814 49 A HN 0.372 nan 8.150 nan 0.000 0.444 50 L N -0.718 120.513 121.223 0.013 0.000 2.056 50 L HA -0.148 4.164 4.340 -0.046 0.000 0.207 50 L C 2.506 179.252 176.870 -0.207 0.000 1.078 50 L CA 1.101 55.923 54.840 -0.029 0.000 0.749 50 L CB -0.832 41.249 42.059 0.037 0.000 0.901 50 L HN 0.227 nan 8.230 nan 0.000 0.433 51 V N 0.124 119.960 119.914 -0.131 0.000 2.343 51 V HA -0.285 3.807 4.120 -0.046 0.000 0.247 51 V C 2.662 178.646 176.094 -0.184 0.000 1.051 51 V CA 1.822 64.026 62.300 -0.160 0.000 1.036 51 V CB -0.637 31.146 31.823 -0.068 0.000 0.654 51 V HN 0.410 nan 8.190 nan 0.000 0.451 52 R N 0.031 120.461 120.500 -0.117 0.000 2.092 52 R HA -0.080 4.232 4.340 -0.046 0.000 0.231 52 R C 2.433 178.658 176.300 -0.125 0.000 1.119 52 R CA 1.388 57.434 56.100 -0.090 0.000 0.970 52 R CB -0.600 29.677 30.300 -0.038 0.000 0.864 52 R HN 0.538 nan 8.270 nan 0.000 0.440 53 A N 1.253 123.974 122.820 -0.165 0.000 1.902 53 A HA -0.126 4.166 4.320 -0.046 0.000 0.217 53 A C 2.367 179.728 177.584 -0.371 0.000 1.181 53 A CA 1.709 53.650 52.037 -0.160 0.000 0.623 53 A CB -0.683 18.299 19.000 -0.030 0.000 0.818 53 A HN 0.396 nan 8.150 nan 0.000 0.443 54 A N -0.455 121.871 122.820 -0.824 0.000 1.902 54 A HA -0.145 4.147 4.320 -0.046 0.000 0.217 54 A C 2.128 179.544 177.584 -0.279 0.000 1.181 54 A CA 1.706 53.220 52.037 -0.871 0.000 0.623 54 A CB -0.400 18.061 19.000 -0.898 0.000 0.818 54 A HN 0.397 nan 8.150 nan 0.000 0.443 55 K N -0.393 119.887 120.400 -0.200 0.000 2.147 55 K HA -0.100 4.193 4.320 -0.046 0.000 0.205 55 K C 2.079 178.653 176.600 -0.043 0.000 1.049 55 K CA 1.119 57.355 56.287 -0.086 0.000 0.936 55 K CB -0.235 32.225 32.500 -0.067 0.000 0.722 55 K HN 0.442 nan 8.250 nan 0.000 0.446 56 R N 0.692 121.167 120.500 -0.043 0.000 2.193 56 R HA -0.034 4.279 4.340 -0.046 0.000 0.229 56 R C 0.498 176.814 176.300 0.027 0.000 1.110 56 R CA 0.270 56.370 56.100 0.001 0.000 0.988 56 R CB -0.102 30.206 30.300 0.013 0.000 0.871 56 R HN -0.076 nan 8.270 nan 0.000 0.458 57 V N 3.932 123.870 119.914 0.040 0.000 2.450 57 V HA 0.047 4.139 4.120 -0.046 0.000 0.281 57 V C -2.041 174.080 176.094 0.046 0.000 1.019 57 V CA -1.267 61.074 62.300 0.069 0.000 1.062 57 V CB 0.603 32.498 31.823 0.119 0.000 0.979 57 V HN 0.034 nan 8.190 nan 0.000 0.477 58 P HA 0.202 nan 4.420 nan 0.000 0.265 58 P C 0.950 178.269 177.300 0.031 0.000 1.193 58 P CA 1.089 64.208 63.100 0.032 0.000 0.765 58 P CB 0.611 32.328 31.700 0.029 0.000 0.823 59 G N 1.880 110.697 108.800 0.029 0.000 2.155 59 G HA2 -0.252 3.680 3.960 -0.046 0.000 0.257 59 G HA3 -0.252 3.680 3.960 -0.046 0.000 0.257 59 G C 0.294 175.212 174.900 0.030 0.000 0.983 59 G CA 0.313 45.430 45.100 0.028 0.000 0.676 59 G HN 0.779 nan 8.290 nan 0.000 0.528 60 S N -1.216 114.503 115.700 0.032 0.000 2.562 60 S HA 0.576 5.018 4.470 -0.046 0.000 0.281 60 S C 0.290 174.910 174.600 0.034 0.000 1.333 60 S CA -0.023 58.196 58.200 0.033 0.000 1.052 60 S CB 2.550 65.767 63.200 0.029 0.000 0.884 60 S HN 1.556 nan 8.310 nan 0.000 0.506 61 V N 3.610 123.540 119.914 0.026 0.000 2.459 61 V HA 0.566 4.658 4.120 -0.046 0.000 0.295 61 V C -0.707 175.403 176.094 0.027 0.000 1.029 61 V CA -0.732 61.590 62.300 0.036 0.000 0.874 61 V CB 1.631 33.453 31.823 -0.002 0.000 0.985 61 V HN 0.880 nan 8.190 nan 0.000 0.438 62 V N 7.377 127.314 119.914 0.037 0.000 2.370 62 V HA 0.422 4.515 4.120 -0.046 0.000 0.279 62 V C -0.088 176.034 176.094 0.047 0.000 1.029 62 V CA -0.465 61.845 62.300 0.017 0.000 0.870 62 V CB 1.566 33.375 31.823 -0.023 0.000 0.984 62 V HN 0.661 nan 8.190 nan 0.000 0.451 63 V N 6.155 126.097 119.914 0.046 0.000 2.347 63 V HA 0.376 4.469 4.120 -0.046 0.000 0.280 63 V C -0.032 176.108 176.094 0.077 0.000 1.021 63 V CA -0.516 61.829 62.300 0.075 0.000 0.847 63 V CB 1.669 33.528 31.823 0.060 0.000 0.990 63 V HN 0.612 nan 8.190 nan 0.000 0.444 64 V N 4.868 124.834 119.914 0.086 0.000 2.370 64 V HA 0.441 4.534 4.120 -0.046 0.000 0.279 64 V C 0.452 176.617 176.094 0.118 0.000 1.029 64 V CA -0.360 61.983 62.300 0.071 0.000 0.870 64 V CB 1.841 33.683 31.823 0.031 0.000 0.984 64 V HN 0.986 nan 8.190 nan 0.000 0.451 65 S N 5.892 121.667 115.700 0.126 0.000 2.541 65 S HA 0.778 5.221 4.470 -0.046 0.000 0.283 65 S C -0.681 173.956 174.600 0.062 0.000 1.196 65 S CA -0.622 57.659 58.200 0.134 0.000 1.062 65 S CB 1.191 64.509 63.200 0.197 0.000 1.009 65 S HN 0.511 nan 8.310 nan 0.000 0.502 66 I N 3.314 123.899 120.570 0.024 0.000 2.439 66 I HA 0.520 4.663 4.170 -0.046 0.000 0.283 66 I C -1.357 174.821 176.117 0.102 0.000 1.023 66 I CA -0.460 60.862 61.300 0.037 0.000 1.100 66 I CB 1.349 39.354 38.000 0.007 0.000 1.238 66 I HN 0.721 nan 8.210 nan 0.000 0.445 67 F N 6.921 126.831 119.950 -0.066 0.000 2.722 67 F HA 0.389 4.887 4.527 -0.048 0.000 0.336 67 F C -1.140 174.656 175.800 -0.007 0.000 1.216 67 F CA -0.710 57.250 58.000 -0.066 0.000 1.065 67 F CB 1.301 40.231 39.000 -0.116 0.000 1.325 67 F HN -0.000 nan 8.300 nan 0.000 0.524 68 V N 5.417 125.060 119.914 -0.451 0.000 2.352 68 V HA 0.092 4.185 4.120 -0.046 0.000 0.253 68 V C 0.204 175.854 176.094 -0.740 0.000 1.083 68 V CA -0.370 61.666 62.300 -0.441 0.000 0.993 68 V CB 0.095 31.746 31.823 -0.285 0.000 1.111 68 V HN 0.656 nan 8.190 nan 0.000 0.490 69 N N 7.862 126.262 118.700 -0.499 0.000 2.406 69 N HA 0.181 4.894 4.740 -0.046 0.000 0.265 69 N C -1.521 174.001 175.510 0.019 0.000 1.203 69 N CA -1.752 51.090 53.050 -0.347 0.000 0.945 69 N CB 1.435 39.961 38.487 0.066 0.000 1.165 69 N HN 0.214 nan 8.380 nan 0.000 0.485 70 P HA -0.129 nan 4.420 nan 0.000 0.219 70 P C 1.377 178.743 177.300 0.110 0.000 1.146 70 P CA 1.077 64.205 63.100 0.047 0.000 0.808 70 P CB 0.128 31.807 31.700 -0.035 0.000 0.779 71 M N -0.339 119.264 119.600 0.005 0.000 2.460 71 M HA -0.163 4.290 4.480 -0.046 0.000 0.263 71 M C 1.552 177.828 176.300 -0.040 0.000 1.071 71 M CA 1.485 56.739 55.300 -0.078 0.000 1.096 71 M CB -0.262 32.244 32.600 -0.157 0.000 1.408 71 M HN -0.003 nan 8.290 nan 0.000 0.463 72 Q N -1.159 118.615 119.800 -0.044 0.000 2.220 72 Q HA 0.164 4.476 4.340 -0.046 0.000 0.205 72 Q C -0.661 175.171 176.000 -0.280 0.000 0.865 72 Q CA -0.209 55.450 55.803 -0.241 0.000 0.960 72 Q CB 0.192 28.665 28.738 -0.442 0.000 1.097 72 Q HN 0.264 nan 8.270 nan 0.000 0.493 73 F N 0.444 120.376 119.950 -0.030 0.000 2.492 73 F HA 0.695 5.195 4.527 -0.045 0.000 0.327 73 F C 0.813 176.601 175.800 -0.021 0.000 1.079 73 F CA -0.765 57.227 58.000 -0.014 0.000 0.967 73 F CB 1.768 40.744 39.000 -0.041 0.000 1.169 73 F HN 0.014 nan 8.300 nan 0.000 0.472 74 G N 0.213 109.112 108.800 0.166 0.000 2.552 74 G HA2 0.612 4.545 3.960 -0.046 0.000 0.324 74 G HA3 0.612 4.545 3.960 -0.046 0.000 0.324 74 G C -0.980 173.972 174.900 0.086 0.000 1.217 74 G CA -0.879 44.275 45.100 0.089 0.000 0.989 74 G HN 0.880 nan 8.290 nan 0.000 0.490 75 A N -1.489 121.358 122.820 0.045 0.000 2.520 75 A HA 0.537 4.830 4.320 -0.046 0.000 0.235 75 A C 1.319 178.921 177.584 0.029 0.000 1.065 75 A CA 1.194 53.248 52.037 0.028 0.000 0.764 75 A CB 0.019 19.027 19.000 0.014 0.000 1.002 75 A HN 2.428 nan 8.150 nan 0.000 0.502 76 G N -0.625 108.185 108.800 0.018 0.000 2.321 76 G HA2 0.381 4.313 3.960 -0.046 0.000 0.174 76 G HA3 0.381 4.313 3.960 -0.046 0.000 0.174 76 G C 1.274 176.178 174.900 0.006 0.000 1.008 76 G CA 0.739 45.847 45.100 0.013 0.000 0.739 76 G HN 2.639 nan 8.290 nan 0.000 0.502 77 G N -0.191 108.607 108.800 -0.002 0.000 2.175 77 G HA2 -0.275 3.657 3.960 -0.046 0.000 0.244 77 G HA3 -0.275 3.657 3.960 -0.046 0.000 0.244 77 G C 0.805 175.691 174.900 -0.024 0.000 0.982 77 G CA 1.081 46.167 45.100 -0.023 0.000 0.641 77 G HN 0.485 nan 8.290 nan 0.000 0.527 78 D N -0.071 120.347 120.400 0.030 0.000 2.117 78 D HA -0.037 4.575 4.640 -0.046 0.000 0.197 78 D C 2.474 178.724 176.300 -0.084 0.000 0.987 78 D CA 1.275 55.341 54.000 0.111 0.000 0.829 78 D CB -0.119 40.882 40.800 0.335 0.000 0.961 78 D HN 0.435 nan 8.370 nan 0.000 0.460 79 L N 1.334 122.339 121.223 -0.364 0.000 2.017 79 L HA -0.148 4.164 4.340 -0.046 0.000 0.208 79 L C 1.420 178.043 176.870 -0.412 0.000 1.073 79 L CA 1.873 56.196 54.840 -0.861 0.000 0.745 79 L CB -0.511 41.170 42.059 -0.630 0.000 0.894 79 L HN -0.155 nan 8.230 nan 0.000 0.432 80 D N -0.332 119.942 120.400 -0.211 0.000 2.219 80 D HA -0.063 4.550 4.640 -0.046 0.000 0.205 80 D C 2.017 178.276 176.300 -0.068 0.000 0.970 80 D CA 1.301 55.230 54.000 -0.118 0.000 0.851 80 D CB 0.046 40.798 40.800 -0.080 0.000 0.943 80 D HN 0.514 nan 8.370 nan 0.000 0.488 81 A N -0.287 122.499 122.820 -0.057 0.000 2.169 81 A HA -0.070 4.222 4.320 -0.046 0.000 0.212 81 A C 0.683 178.286 177.584 0.032 0.000 1.153 81 A CA -0.183 51.834 52.037 -0.033 0.000 0.756 81 A CB -0.465 18.491 19.000 -0.074 0.000 0.813 81 A HN 0.159 nan 8.150 nan 0.000 0.471 82 Y N 2.390 122.657 120.300 -0.054 0.000 2.620 82 Y HA 0.219 4.741 4.550 -0.047 0.000 0.330 82 Y C -1.907 174.042 175.900 0.081 0.000 1.186 82 Y CA -2.096 56.034 58.100 0.050 0.000 1.467 82 Y CB 0.464 38.925 38.460 0.002 0.000 1.262 82 Y HN 0.175 nan 8.280 nan 0.000 0.550 83 P HA 0.113 nan 4.420 nan 0.000 0.267 83 P C -1.292 176.027 177.300 0.031 0.000 1.205 83 P CA 0.187 63.242 63.100 -0.075 0.000 0.765 83 P CB 0.599 32.201 31.700 -0.164 0.000 0.828 84 R N 1.612 122.143 120.500 0.051 0.000 2.451 84 R HA 0.478 4.790 4.340 -0.046 0.000 0.307 84 R C -0.146 176.171 176.300 0.029 0.000 0.965 84 R CA -0.451 55.686 56.100 0.062 0.000 0.865 84 R CB 1.513 31.847 30.300 0.057 0.000 1.174 84 R HN 0.447 nan 8.270 nan 0.000 0.455 85 T N -0.409 114.158 114.554 0.022 0.000 3.504 85 T HA 0.247 4.570 4.350 -0.046 0.000 0.286 85 T C -2.279 172.424 174.700 0.005 0.000 1.530 85 T CA -1.747 60.358 62.100 0.008 0.000 1.652 85 T CB 1.093 69.961 68.868 0.000 0.000 0.895 85 T HN 0.165 nan 8.240 nan 0.000 0.674 86 P HA -0.106 nan 4.420 nan 0.000 0.215 86 P C 1.257 178.556 177.300 -0.001 0.000 1.157 86 P CA 1.176 64.279 63.100 0.005 0.000 0.874 86 P CB 0.191 31.896 31.700 0.008 0.000 0.790 87 D N -0.847 119.552 120.400 -0.001 0.000 2.123 87 D HA -0.151 4.462 4.640 -0.046 0.000 0.200 87 D C 1.670 177.967 176.300 -0.005 0.000 0.976 87 D CA 1.203 55.201 54.000 -0.003 0.000 0.831 87 D CB -0.626 40.173 40.800 -0.002 0.000 0.974 87 D HN 0.169 nan 8.370 nan 0.000 0.469 88 D N 0.696 121.094 120.400 -0.004 0.000 2.144 88 D HA -0.133 4.479 4.640 -0.046 0.000 0.200 88 D C 1.425 177.720 176.300 -0.008 0.000 0.978 88 D CA 0.891 54.889 54.000 -0.004 0.000 0.833 88 D CB 0.117 40.916 40.800 -0.001 0.000 0.961 88 D HN -0.071 nan 8.370 nan 0.000 0.470 89 D N -0.168 120.223 120.400 -0.014 0.000 2.092 89 D HA -0.147 4.466 4.640 -0.046 0.000 0.193 89 D C 2.228 178.515 176.300 -0.021 0.000 0.994 89 D CA 0.721 54.704 54.000 -0.027 0.000 0.828 89 D CB -0.372 40.407 40.800 -0.034 0.000 0.963 89 D HN 0.286 nan 8.370 nan 0.000 0.450 90 L N 0.447 121.661 121.223 -0.014 0.000 2.093 90 L HA -0.118 4.195 4.340 -0.046 0.000 0.208 90 L C 2.510 179.374 176.870 -0.010 0.000 1.085 90 L CA 0.984 55.817 54.840 -0.011 0.000 0.755 90 L CB -0.467 41.586 42.059 -0.010 0.000 0.904 90 L HN -0.010 nan 8.230 nan 0.000 0.435 91 A N -0.306 122.509 122.820 -0.009 0.000 1.908 91 A HA -0.260 4.032 4.320 -0.046 0.000 0.218 91 A C 2.214 179.794 177.584 -0.006 0.000 1.181 91 A CA 1.602 53.635 52.037 -0.008 0.000 0.627 91 A CB -0.460 18.536 19.000 -0.006 0.000 0.818 91 A HN 0.478 nan 8.150 nan 0.000 0.445 92 Q N -0.501 119.296 119.800 -0.005 0.000 2.084 92 Q HA -0.099 4.213 4.340 -0.046 0.000 0.202 92 Q C 2.124 178.121 176.000 -0.004 0.000 0.978 92 Q CA 1.428 57.230 55.803 -0.002 0.000 0.844 92 Q CB -0.338 28.400 28.738 -0.001 0.000 0.898 92 Q HN 0.698 nan 8.270 nan 0.000 0.426 93 L N 0.134 121.353 121.223 -0.007 0.000 2.046 93 L HA -0.184 4.129 4.340 -0.046 0.000 0.208 93 L C 2.549 179.417 176.870 -0.003 0.000 1.077 93 L CA 1.108 55.945 54.840 -0.005 0.000 0.747 93 L CB -0.446 41.612 42.059 -0.002 0.000 0.896 93 L HN 0.187 nan 8.230 nan 0.000 0.432 94 R N 0.168 120.665 120.500 -0.006 0.000 2.083 94 R HA -0.163 4.150 4.340 -0.046 0.000 0.237 94 R C 2.415 178.711 176.300 -0.007 0.000 1.137 94 R CA 1.483 57.579 56.100 -0.008 0.000 0.951 94 R CB -0.540 29.753 30.300 -0.012 0.000 0.851 94 R HN 0.358 nan 8.270 nan 0.000 0.434 95 A N 1.151 123.968 122.820 -0.005 0.000 2.019 95 A HA -0.146 4.146 4.320 -0.046 0.000 0.219 95 A C 1.631 179.213 177.584 -0.003 0.000 1.164 95 A CA 1.302 53.337 52.037 -0.003 0.000 0.644 95 A CB -0.112 18.887 19.000 -0.001 0.000 0.805 95 A HN 0.182 nan 8.150 nan 0.000 0.449 96 E N -1.370 118.829 120.200 -0.003 0.000 2.489 96 E HA 0.176 4.499 4.350 -0.046 0.000 0.193 96 E C 1.215 177.812 176.600 -0.004 0.000 1.057 96 E CA 0.642 57.040 56.400 -0.004 0.000 0.866 96 E CB -0.142 29.553 29.700 -0.007 0.000 0.916 96 E HN 0.777 nan 8.360 nan 0.000 0.500 97 G N 1.315 110.114 108.800 -0.002 0.000 2.143 97 G HA2 -0.283 3.650 3.960 -0.046 0.000 0.248 97 G HA3 -0.283 3.650 3.960 -0.046 0.000 0.248 97 G C 0.444 175.352 174.900 0.013 0.000 0.991 97 G CA 0.388 45.489 45.100 0.003 0.000 0.689 97 G HN 0.180 nan 8.290 nan 0.000 0.522 98 V N 0.238 120.160 119.914 0.014 0.000 2.572 98 V HA 0.199 4.292 4.120 -0.046 0.000 0.291 98 V C 1.452 177.580 176.094 0.056 0.000 1.039 98 V CA 1.022 63.340 62.300 0.030 0.000 1.055 98 V CB 1.390 33.225 31.823 0.020 0.000 0.969 98 V HN 0.528 nan 8.190 nan 0.000 0.482 99 E N 3.780 124.044 120.200 0.108 0.000 2.340 99 E HA 0.270 4.592 4.350 -0.046 0.000 0.194 99 E C -0.154 176.594 176.600 0.247 0.000 0.996 99 E CA 0.463 56.971 56.400 0.179 0.000 0.869 99 E CB 0.498 30.386 29.700 0.312 0.000 0.835 99 E HN 0.604 nan 8.360 nan 0.000 0.493 100 I N 0.700 121.392 120.570 0.204 0.000 2.534 100 I HA 0.395 4.538 4.170 -0.046 0.000 0.288 100 I C -1.015 175.195 176.117 0.155 0.000 1.077 100 I CA -0.933 60.498 61.300 0.219 0.000 1.051 100 I CB 2.095 40.259 38.000 0.274 0.000 1.234 100 I HN -0.145 nan 8.210 nan 0.000 0.425 101 A N 5.949 128.847 122.820 0.131 0.000 2.303 101 A HA 0.717 5.010 4.320 -0.046 0.000 0.320 101 A C -1.286 176.449 177.584 0.251 0.000 1.192 101 A CA -0.336 51.782 52.037 0.136 0.000 0.821 101 A CB 0.910 19.947 19.000 0.061 0.000 1.188 101 A HN 0.532 nan 8.150 nan 0.000 0.492 102 F N 3.679 123.677 119.950 0.080 0.000 2.361 102 F HA 0.549 5.047 4.527 -0.048 0.000 0.364 102 F C 0.449 176.286 175.800 0.061 0.000 1.117 102 F CA -0.809 57.244 58.000 0.088 0.000 1.071 102 F CB 1.649 40.688 39.000 0.065 0.000 1.188 102 F HN 0.456 nan 8.300 nan 0.000 0.464 103 T N 5.569 120.046 114.554 -0.129 0.000 3.401 103 T HA 0.437 4.760 4.350 -0.046 0.000 0.341 103 T C -2.962 171.575 174.700 -0.270 0.000 1.674 103 T CA -1.891 60.098 62.100 -0.185 0.000 1.600 103 T CB 0.402 69.255 68.868 -0.025 0.000 0.974 103 T HN 0.345 nan 8.240 nan 0.000 0.672 104 P HA 0.234 nan 4.420 nan 0.000 0.274 104 P C 0.459 177.651 177.300 -0.181 0.000 1.237 104 P CA -0.011 62.803 63.100 -0.478 0.000 0.793 104 P CB 0.809 31.974 31.700 -0.891 0.000 0.977 105 T N -2.284 112.221 114.554 -0.081 0.000 2.874 105 T HA 0.164 4.486 4.350 -0.046 0.000 0.281 105 T C 1.401 176.167 174.700 0.109 0.000 0.994 105 T CA -0.211 61.922 62.100 0.056 0.000 1.015 105 T CB -0.325 68.571 68.868 0.047 0.000 1.028 105 T HN 0.294 nan 8.240 nan 0.000 0.523 106 T N 1.413 116.135 114.554 0.280 0.000 2.720 106 T HA -0.063 4.259 4.350 -0.046 0.000 0.268 106 T C 2.355 177.181 174.700 0.211 0.000 1.037 106 T CA 1.482 63.806 62.100 0.373 0.000 1.144 106 T CB -0.809 68.242 68.868 0.306 0.000 0.864 106 T HN 0.811 nan 8.240 nan 0.000 0.444 107 A N 1.178 124.073 122.820 0.125 0.000 1.969 107 A HA 0.213 4.505 4.320 -0.046 0.000 0.218 107 A C 2.577 180.182 177.584 0.034 0.000 1.169 107 A CA 1.685 53.775 52.037 0.087 0.000 0.635 107 A CB -0.876 18.163 19.000 0.064 0.000 0.810 107 A HN 0.508 nan 8.150 nan 0.000 0.445 108 A N -1.187 121.624 122.820 -0.014 0.000 1.968 108 A HA 0.017 4.309 4.320 -0.046 0.000 0.217 108 A C 2.120 179.619 177.584 -0.141 0.000 1.169 108 A CA 1.625 53.629 52.037 -0.055 0.000 0.638 108 A CB -0.344 18.626 19.000 -0.051 0.000 0.812 108 A HN 0.415 nan 8.150 nan 0.000 0.446 109 M N -1.948 117.488 119.600 -0.274 0.000 2.287 109 M HA 0.086 4.539 4.480 -0.046 0.000 0.266 109 M C -0.065 175.882 176.300 -0.589 0.000 1.079 109 M CA 1.138 56.099 55.300 -0.565 0.000 1.146 109 M CB -0.645 31.353 32.600 -1.004 0.000 1.374 109 M HN 0.446 nan 8.290 nan 0.000 0.435 110 Y N 0.051 120.372 120.300 0.034 0.000 2.480 110 Y HA 0.296 4.818 4.550 -0.047 0.000 0.356 110 Y C -1.523 174.402 175.900 0.041 0.000 0.922 110 Y CA -2.520 55.612 58.100 0.054 0.000 1.146 110 Y CB -0.440 38.075 38.460 0.092 0.000 1.185 110 Y HN 0.128 nan 8.280 nan 0.000 0.624 111 P HA -0.090 nan 4.420 nan 0.000 0.223 111 P C 0.213 177.564 177.300 0.085 0.000 1.151 111 P CA 1.457 64.607 63.100 0.083 0.000 0.787 111 P CB 0.606 32.332 31.700 0.042 0.000 0.788 112 D N -0.656 119.806 120.400 0.103 0.000 2.462 112 D HA 0.220 4.832 4.640 -0.046 0.000 0.221 112 D C 1.325 177.676 176.300 0.085 0.000 1.173 112 D CA 0.400 54.448 54.000 0.080 0.000 0.831 112 D CB 0.781 41.620 40.800 0.065 0.000 1.001 112 D HN 0.102 nan 8.370 nan 0.000 0.499 113 G N 1.762 110.630 108.800 0.113 0.000 2.575 113 G HA2 -0.314 3.618 3.960 -0.046 0.000 0.267 113 G HA3 -0.314 3.618 3.960 -0.046 0.000 0.267 113 G C -0.191 174.740 174.900 0.050 0.000 1.264 113 G CA -0.271 44.871 45.100 0.070 0.000 0.935 113 G HN 0.338 nan 8.290 nan 0.000 0.568 114 L N 1.001 122.214 121.223 -0.016 0.000 2.369 114 L HA 0.720 5.033 4.340 -0.046 0.000 0.279 114 L C 1.035 177.916 176.870 0.019 0.000 1.108 114 L CA 0.992 55.818 54.840 -0.024 0.000 0.852 114 L CB 0.705 42.732 42.059 -0.053 0.000 1.169 114 L HN 0.887 nan 8.230 nan 0.000 0.452 115 R N 1.846 122.373 120.500 0.045 0.000 2.727 115 R HA 0.396 4.709 4.340 -0.046 0.000 0.105 115 R C -0.391 175.935 176.300 0.043 0.000 1.231 115 R CA -0.076 56.049 56.100 0.042 0.000 1.026 115 R CB 0.424 30.753 30.300 0.048 0.000 0.891 115 R HN 0.555 nan 8.270 nan 0.000 0.392 116 T N 2.022 116.606 114.554 0.049 0.000 2.870 116 T HA 0.243 4.565 4.350 -0.046 0.000 0.300 116 T C -0.078 174.662 174.700 0.067 0.000 0.989 116 T CA 0.069 62.196 62.100 0.045 0.000 1.139 116 T CB 0.987 69.873 68.868 0.030 0.000 0.920 116 T HN 0.564 nan 8.240 nan 0.000 0.537 117 T N -0.953 113.640 114.554 0.066 0.000 2.887 117 T HA 0.641 4.963 4.350 -0.046 0.000 0.292 117 T C -0.415 174.349 174.700 0.108 0.000 1.087 117 T CA -0.912 61.240 62.100 0.087 0.000 1.009 117 T CB 1.024 69.932 68.868 0.067 0.000 1.203 117 T HN 0.260 nan 8.240 nan 0.000 0.518 118 V N 1.863 121.858 119.914 0.135 0.000 2.432 118 V HA 0.426 4.518 4.120 -0.046 0.000 0.275 118 V C 0.152 176.315 176.094 0.116 0.000 1.043 118 V CA -0.491 61.918 62.300 0.183 0.000 0.925 118 V CB 0.992 32.938 31.823 0.204 0.000 0.985 118 V HN 0.977 nan 8.190 nan 0.000 0.466 119 Q N 6.854 126.724 119.800 0.118 0.000 2.390 119 Q HA 0.428 4.740 4.340 -0.046 0.000 0.249 119 Q C -2.419 173.597 176.000 0.026 0.000 0.996 119 Q CA -1.290 54.554 55.803 0.067 0.000 0.899 119 Q CB 1.249 30.026 28.738 0.065 0.000 1.216 119 Q HN 0.561 nan 8.270 nan 0.000 0.465 120 P HA 0.215 nan 4.420 nan 0.000 0.273 120 P C -0.027 177.241 177.300 -0.053 0.000 1.250 120 P CA -0.382 62.686 63.100 -0.054 0.000 0.793 120 P CB 0.602 32.280 31.700 -0.037 0.000 1.011 121 G N 0.625 109.369 108.800 -0.093 0.000 2.611 121 G HA2 0.177 4.110 3.960 -0.046 0.000 0.273 121 G HA3 0.177 4.110 3.960 -0.046 0.000 0.273 121 G C -1.598 173.263 174.900 -0.065 0.000 1.305 121 G CA -0.792 44.262 45.100 -0.077 0.000 1.010 121 G HN 0.312 nan 8.290 nan 0.000 0.509 122 P HA -0.094 nan 4.420 nan 0.000 0.219 122 P C 1.987 179.252 177.300 -0.058 0.000 1.146 122 P CA 0.172 63.246 63.100 -0.043 0.000 0.808 122 P CB 0.083 31.759 31.700 -0.040 0.000 0.779 123 L N -0.077 121.089 121.223 -0.096 0.000 2.187 123 L HA -0.102 4.210 4.340 -0.046 0.000 0.213 123 L C 2.039 178.825 176.870 -0.141 0.000 1.100 123 L CA 1.775 56.535 54.840 -0.132 0.000 0.765 123 L CB -1.412 40.536 42.059 -0.186 0.000 0.904 123 L HN -0.093 nan 8.230 nan 0.000 0.437 124 A N -0.896 121.861 122.820 -0.105 0.000 2.172 124 A HA 0.170 4.462 4.320 -0.046 0.000 0.216 124 A C 2.167 179.843 177.584 0.153 0.000 1.154 124 A CA 1.094 53.143 52.037 0.020 0.000 0.701 124 A CB -0.763 18.287 19.000 0.083 0.000 0.789 124 A HN 0.527 nan 8.150 nan 0.000 0.465 125 A N -0.765 122.090 122.820 0.058 0.000 2.308 125 A HA 0.353 4.646 4.320 -0.046 0.000 0.217 125 A C 0.527 178.131 177.584 0.033 0.000 1.216 125 A CA -0.118 51.953 52.037 0.057 0.000 0.864 125 A CB 0.068 19.084 19.000 0.027 0.000 0.902 125 A HN 0.542 nan 8.150 nan 0.000 0.499 126 E N -1.065 119.145 120.200 0.015 0.000 2.249 126 E HA 0.638 4.961 4.350 -0.046 0.000 0.263 126 E C 0.179 176.753 176.600 -0.043 0.000 0.950 126 E CA -0.759 55.619 56.400 -0.036 0.000 0.827 126 E CB 1.313 30.969 29.700 -0.073 0.000 1.220 126 E HN 0.197 nan 8.360 nan 0.000 0.411 127 L N -0.044 121.071 121.223 -0.179 0.000 5.531 127 L HA -0.431 3.881 4.340 -0.046 0.000 0.053 127 L C 1.727 178.569 176.870 -0.046 0.000 2.831 127 L CA 1.287 55.895 54.840 -0.386 0.000 1.552 127 L CB -1.084 40.741 42.059 -0.390 0.000 2.889 127 L HN 0.632 nan 8.230 nan 0.000 0.964 128 E N 0.466 120.767 120.200 0.168 0.000 2.160 128 E HA -0.130 4.192 4.350 -0.046 0.000 0.195 128 E C 1.846 178.529 176.600 0.138 0.000 0.991 128 E CA 1.572 58.108 56.400 0.227 0.000 0.810 128 E CB -0.359 29.509 29.700 0.280 0.000 0.742 128 E HN 0.745 nan 8.360 nan 0.000 0.466 129 G N 0.283 109.255 108.800 0.286 0.000 2.712 129 G HA2 -0.029 3.904 3.960 -0.046 0.000 0.212 129 G HA3 -0.029 3.904 3.960 -0.046 0.000 0.212 129 G C 1.549 176.513 174.900 0.107 0.000 1.142 129 G CA 0.543 45.779 45.100 0.226 0.000 0.789 129 G HN 0.357 nan 8.290 nan 0.000 0.535 130 G N 1.949 110.792 108.800 0.071 0.000 2.514 130 G HA2 -0.158 3.775 3.960 -0.046 0.000 0.217 130 G HA3 -0.158 3.775 3.960 -0.046 0.000 0.217 130 G C 0.049 174.969 174.900 0.033 0.000 1.198 130 G CA 1.201 46.324 45.100 0.038 0.000 0.780 130 G HN 0.474 nan 8.290 nan 0.000 0.565 131 P HA 0.214 nan 4.420 nan 0.000 0.255 131 P C 0.128 177.431 177.300 0.005 0.000 1.248 131 P CA 0.199 63.310 63.100 0.018 0.000 0.807 131 P CB 0.480 32.191 31.700 0.020 0.000 1.150 132 R N 0.467 120.969 120.500 0.003 0.000 2.629 132 R HA 0.227 4.540 4.340 -0.046 0.000 0.277 132 R C -1.921 174.393 176.300 0.023 0.000 1.637 132 R CA -1.302 54.790 56.100 -0.013 0.000 1.663 132 R CB 0.741 30.985 30.300 -0.093 0.000 1.228 132 R HN 0.025 nan 8.270 nan 0.000 0.632 133 P HA -0.164 nan 4.420 nan 0.000 0.221 133 P C 0.944 178.275 177.300 0.051 0.000 1.145 133 P CA 1.437 64.564 63.100 0.045 0.000 0.795 133 P CB 0.301 32.020 31.700 0.031 0.000 0.775 134 T N -6.098 108.476 114.554 0.033 0.000 3.085 134 T HA 0.102 4.424 4.350 -0.046 0.000 0.264 134 T C 1.535 176.225 174.700 -0.017 0.000 1.019 134 T CA -0.121 61.990 62.100 0.018 0.000 0.910 134 T CB -0.901 67.969 68.868 0.004 0.000 1.059 134 T HN 0.048 nan 8.240 nan 0.000 0.542 135 H N 1.174 120.162 119.070 -0.136 0.000 2.290 135 H HA 0.014 4.543 4.556 -0.047 0.000 0.298 135 H C 1.235 176.387 175.328 -0.293 0.000 1.087 135 H CA 1.817 57.685 56.048 -0.300 0.000 1.291 135 H CB -0.505 28.953 29.762 -0.508 0.000 1.369 135 H HN 0.384 nan 8.280 nan 0.000 0.492 136 F N 0.216 120.075 119.950 -0.152 0.000 2.325 136 F HA 0.119 4.620 4.527 -0.044 0.000 0.299 136 F C 2.701 178.410 175.800 -0.151 0.000 1.090 136 F CA 0.827 58.707 58.000 -0.199 0.000 1.392 136 F CB -0.839 38.125 39.000 -0.060 0.000 1.053 136 F HN 0.363 nan 8.300 nan 0.000 0.521 137 A N 0.379 123.237 122.820 0.064 0.000 1.908 137 A HA -0.099 4.193 4.320 -0.046 0.000 0.218 137 A C 2.617 180.202 177.584 0.003 0.000 1.181 137 A CA 1.881 53.941 52.037 0.038 0.000 0.627 137 A CB -1.550 17.471 19.000 0.035 0.000 0.818 137 A HN 0.391 nan 8.150 nan 0.000 0.445 138 G N -0.555 108.201 108.800 -0.073 0.000 2.421 138 G HA2 -0.129 3.803 3.960 -0.046 0.000 0.216 138 G HA3 -0.129 3.803 3.960 -0.046 0.000 0.216 138 G C 1.528 176.393 174.900 -0.059 0.000 1.171 138 G CA 1.310 46.362 45.100 -0.080 0.000 0.775 138 G HN 0.328 nan 8.290 nan 0.000 0.543 139 V N 1.065 120.876 119.914 -0.171 0.000 2.261 139 V HA -0.129 3.964 4.120 -0.046 0.000 0.246 139 V C 2.908 179.024 176.094 0.036 0.000 1.047 139 V CA 1.488 63.738 62.300 -0.084 0.000 1.015 139 V CB -0.480 31.274 31.823 -0.114 0.000 0.642 139 V HN 0.328 nan 8.190 nan 0.000 0.446 140 L N -0.402 120.844 121.223 0.039 0.000 2.141 140 L HA -0.146 4.166 4.340 -0.046 0.000 0.209 140 L C 2.602 179.534 176.870 0.103 0.000 1.094 140 L CA 1.788 56.658 54.840 0.050 0.000 0.763 140 L CB -1.083 40.984 42.059 0.014 0.000 0.908 140 L HN 0.395 nan 8.230 nan 0.000 0.437 141 T N -0.539 114.086 114.554 0.118 0.000 2.708 141 T HA -0.184 4.139 4.350 -0.046 0.000 0.266 141 T C 1.930 176.744 174.700 0.191 0.000 1.037 141 T CA 1.358 63.557 62.100 0.164 0.000 1.146 141 T CB -0.259 68.713 68.868 0.173 0.000 0.865 141 T HN 0.106 nan 8.240 nan 0.000 0.435 142 V N 1.212 121.257 119.914 0.219 0.000 2.427 142 V HA -0.113 3.979 4.120 -0.046 0.000 0.248 142 V C 2.469 178.674 176.094 0.185 0.000 1.051 142 V CA 1.324 63.765 62.300 0.235 0.000 1.048 142 V CB -0.361 31.664 31.823 0.337 0.000 0.666 142 V HN 0.328 nan 8.190 nan 0.000 0.456 143 V N -0.182 119.841 119.914 0.183 0.000 2.358 143 V HA -0.198 3.894 4.120 -0.046 0.000 0.246 143 V C 2.396 178.590 176.094 0.166 0.000 1.047 143 V CA 2.023 64.445 62.300 0.203 0.000 1.035 143 V CB -0.586 31.362 31.823 0.208 0.000 0.658 143 V HN 0.574 nan 8.190 nan 0.000 0.452 144 L N 0.387 121.699 121.223 0.148 0.000 2.012 144 L HA -0.192 4.120 4.340 -0.046 0.000 0.210 144 L C 2.388 179.321 176.870 0.105 0.000 1.073 144 L CA 2.030 56.956 54.840 0.143 0.000 0.748 144 L CB -0.739 41.428 42.059 0.180 0.000 0.891 144 L HN 0.229 nan 8.230 nan 0.000 0.431 145 K N -0.743 119.713 120.400 0.093 0.000 2.026 145 K HA -0.153 4.139 4.320 -0.046 0.000 0.208 145 K C 2.080 178.710 176.600 0.051 0.000 1.048 145 K CA 1.777 58.091 56.287 0.046 0.000 0.929 145 K CB -0.389 32.111 32.500 0.001 0.000 0.713 145 K HN 0.326 nan 8.250 nan 0.000 0.439 146 L N 0.858 122.136 121.223 0.092 0.000 2.046 146 L HA -0.196 4.116 4.340 -0.046 0.000 0.208 146 L C 2.308 179.228 176.870 0.083 0.000 1.077 146 L CA 1.071 55.986 54.840 0.125 0.000 0.747 146 L CB -0.446 41.717 42.059 0.172 0.000 0.896 146 L HN 0.180 nan 8.230 nan 0.000 0.432 147 L N -0.884 120.392 121.223 0.089 0.000 2.083 147 L HA -0.200 4.112 4.340 -0.046 0.000 0.209 147 L C 2.796 179.682 176.870 0.026 0.000 1.083 147 L CA 0.965 55.844 54.840 0.067 0.000 0.752 147 L CB -0.438 41.675 42.059 0.090 0.000 0.899 147 L HN 0.358 nan 8.230 nan 0.000 0.433 148 Q N -0.314 119.499 119.800 0.021 0.000 2.187 148 Q HA -0.049 4.264 4.340 -0.046 0.000 0.199 148 Q C 2.304 178.278 176.000 -0.044 0.000 0.957 148 Q CA 1.255 57.053 55.803 -0.009 0.000 0.857 148 Q CB 0.016 28.751 28.738 -0.006 0.000 0.929 148 Q HN 0.553 nan 8.270 nan 0.000 0.453 149 I N -0.161 120.377 120.570 -0.054 0.000 2.202 149 I HA -0.207 3.936 4.170 -0.046 0.000 0.242 149 I C 2.116 178.128 176.117 -0.174 0.000 1.091 149 I CA 0.890 62.115 61.300 -0.126 0.000 1.368 149 I CB -0.065 37.850 38.000 -0.142 0.000 1.058 149 I HN -0.064 nan 8.210 nan 0.000 0.410 150 V N -0.719 119.114 119.914 -0.135 0.000 2.878 150 V HA 0.040 4.133 4.120 -0.046 0.000 0.250 150 V C 0.993 177.031 176.094 -0.093 0.000 1.075 150 V CA 0.272 62.487 62.300 -0.141 0.000 1.096 150 V CB -0.605 31.164 31.823 -0.091 0.000 0.724 150 V HN 0.395 nan 8.190 nan 0.000 0.467 151 R N 0.030 120.496 120.500 -0.056 0.000 3.188 151 R HA -0.140 4.172 4.340 -0.046 0.000 0.247 151 R C -2.257 174.026 176.300 -0.028 0.000 0.918 151 R CA 0.285 56.362 56.100 -0.038 0.000 0.629 151 R CB -1.649 28.620 30.300 -0.052 0.000 1.087 151 R HN 0.460 nan 8.270 nan 0.000 0.462 152 P HA 0.057 nan 4.420 nan 0.000 0.276 152 P C 0.075 177.381 177.300 0.010 0.000 1.244 152 P CA -0.262 62.842 63.100 0.007 0.000 0.801 152 P CB 0.640 32.361 31.700 0.034 0.000 1.006 153 D N 0.606 121.016 120.400 0.017 0.000 2.194 153 D HA -0.009 4.603 4.640 -0.046 0.000 0.204 153 D C 0.545 176.846 176.300 0.002 0.000 0.964 153 D CA 1.238 55.245 54.000 0.012 0.000 0.846 153 D CB 0.473 41.285 40.800 0.019 0.000 0.962 153 D HN 0.396 nan 8.370 nan 0.000 0.490 154 R N -0.053 120.456 120.500 0.015 0.000 2.698 154 R HA 0.574 4.886 4.340 -0.046 0.000 0.275 154 R C -1.299 174.963 176.300 -0.063 0.000 1.001 154 R CA -0.627 55.422 56.100 -0.084 0.000 0.896 154 R CB 3.249 33.458 30.300 -0.153 0.000 1.218 154 R HN -0.172 nan 8.270 nan 0.000 0.462 155 V N 3.291 123.088 119.914 -0.196 0.000 2.656 155 V HA 0.611 4.704 4.120 -0.046 0.000 0.307 155 V C -1.597 174.301 176.094 -0.326 0.000 1.051 155 V CA -0.662 61.577 62.300 -0.102 0.000 0.893 155 V CB 1.613 33.453 31.823 0.028 0.000 0.999 155 V HN 0.576 nan 8.190 nan 0.000 0.426 156 F N 6.502 126.315 119.950 -0.228 0.000 2.458 156 F HA 0.737 5.279 4.527 0.025 0.000 0.336 156 F C -0.386 175.152 175.800 -0.437 0.000 1.114 156 F CA -0.510 57.382 58.000 -0.180 0.000 0.987 156 F CB 1.659 40.599 39.000 -0.101 0.000 1.130 156 F HN 0.340 nan 8.300 nan 0.000 0.458 157 F N 0.476 120.527 119.950 0.168 0.000 2.588 157 F HA 0.671 5.157 4.527 -0.067 0.000 0.314 157 F C 0.600 176.478 175.800 0.131 0.000 1.069 157 F CA -1.280 56.801 58.000 0.136 0.000 0.931 157 F CB 1.770 40.815 39.000 0.075 0.000 1.260 157 F HN 0.527 nan 8.300 nan 0.000 0.465 158 G N 0.560 109.552 108.800 0.320 0.000 2.503 158 G HA2 0.249 4.181 3.960 -0.046 0.000 0.257 158 G HA3 0.249 4.181 3.960 -0.046 0.000 0.257 158 G C 0.268 175.302 174.900 0.224 0.000 1.214 158 G CA -0.350 44.884 45.100 0.225 0.000 0.839 158 G HN 0.825 nan 8.290 nan 0.000 0.559 159 E N 0.247 120.568 120.200 0.202 0.000 2.482 159 E HA -0.076 4.247 4.350 -0.046 0.000 0.196 159 E C 2.089 178.838 176.600 0.250 0.000 1.047 159 E CA -0.083 56.467 56.400 0.250 0.000 0.869 159 E CB 0.236 30.085 29.700 0.248 0.000 0.836 159 E HN 0.442 nan 8.360 nan 0.000 0.520 160 K N 1.556 122.068 120.400 0.185 0.000 2.032 160 K HA -0.136 4.156 4.320 -0.046 0.000 0.209 160 K C 0.208 176.922 176.600 0.191 0.000 1.048 160 K CA 1.156 57.537 56.287 0.156 0.000 0.927 160 K CB -0.030 32.543 32.500 0.121 0.000 0.712 160 K HN 0.061 nan 8.250 nan 0.000 0.441 161 D N 0.883 121.407 120.400 0.206 0.000 2.631 161 D HA -0.031 4.581 4.640 -0.046 0.000 0.227 161 D C 0.535 176.956 176.300 0.201 0.000 1.146 161 D CA -0.109 54.022 54.000 0.218 0.000 1.009 161 D CB 0.086 41.020 40.800 0.224 0.000 1.057 161 D HN 0.170 nan 8.370 nan 0.000 0.509 162 Y N 1.869 122.223 120.300 0.089 0.000 2.145 162 Y HA -0.259 4.264 4.550 -0.044 0.000 0.286 162 Y C 2.504 178.401 175.900 -0.005 0.000 1.145 162 Y CA 1.814 59.941 58.100 0.044 0.000 1.148 162 Y CB 0.224 38.710 38.460 0.043 0.000 0.981 162 Y HN 0.211 nan 8.280 nan 0.000 0.507 163 Q N -0.003 119.856 119.800 0.098 0.000 2.061 163 Q HA -0.325 3.988 4.340 -0.046 0.000 0.204 163 Q C 2.432 178.264 176.000 -0.280 0.000 0.984 163 Q CA 2.093 57.834 55.803 -0.103 0.000 0.846 163 Q CB -0.297 28.433 28.738 -0.013 0.000 0.902 163 Q HN 0.690 nan 8.270 nan 0.000 0.421 164 Q N -0.070 119.698 119.800 -0.054 0.000 2.077 164 Q HA -0.228 4.085 4.340 -0.046 0.000 0.206 164 Q C 2.153 177.983 176.000 -0.284 0.000 0.989 164 Q CA 1.654 57.428 55.803 -0.048 0.000 0.853 164 Q CB -0.214 28.637 28.738 0.188 0.000 0.907 164 Q HN 0.455 nan 8.270 nan 0.000 0.418 165 L N 0.116 121.168 121.223 -0.286 0.000 2.042 165 L HA -0.153 4.160 4.340 -0.046 0.000 0.210 165 L C 2.193 178.821 176.870 -0.404 0.000 1.076 165 L CA 1.532 56.148 54.840 -0.372 0.000 0.749 165 L CB -0.655 41.245 42.059 -0.266 0.000 0.893 165 L HN 0.134 nan 8.230 nan 0.000 0.432 166 V N -0.376 119.260 119.914 -0.462 0.000 2.343 166 V HA -0.304 3.788 4.120 -0.046 0.000 0.247 166 V C 2.586 178.479 176.094 -0.336 0.000 1.051 166 V CA 2.040 64.097 62.300 -0.404 0.000 1.036 166 V CB -0.564 31.013 31.823 -0.409 0.000 0.654 166 V HN 0.449 nan 8.190 nan 0.000 0.451 167 L N -0.837 120.159 121.223 -0.378 0.000 2.093 167 L HA -0.153 4.160 4.340 -0.046 0.000 0.208 167 L C 2.301 178.989 176.870 -0.303 0.000 1.085 167 L CA 1.502 56.129 54.840 -0.355 0.000 0.755 167 L CB -0.419 41.367 42.059 -0.456 0.000 0.904 167 L HN 0.270 nan 8.230 nan 0.000 0.435 168 I N -0.645 119.723 120.570 -0.337 0.000 2.226 168 I HA -0.277 3.866 4.170 -0.046 0.000 0.245 168 I C 2.676 178.652 176.117 -0.235 0.000 1.100 168 I CA 1.179 62.286 61.300 -0.322 0.000 1.374 168 I CB -0.298 37.364 38.000 -0.563 0.000 1.057 168 I HN 0.177 nan 8.210 nan 0.000 0.413 169 R N 0.410 120.771 120.500 -0.232 0.000 2.096 169 R HA -0.195 4.117 4.340 -0.046 0.000 0.235 169 R C 2.287 178.486 176.300 -0.168 0.000 1.127 169 R CA 1.327 57.325 56.100 -0.170 0.000 0.968 169 R CB -0.381 29.822 30.300 -0.163 0.000 0.861 169 R HN 0.525 nan 8.270 nan 0.000 0.440 170 Q N 0.520 120.198 119.800 -0.203 0.000 2.050 170 Q HA -0.175 4.138 4.340 -0.046 0.000 0.202 170 Q C 2.259 178.103 176.000 -0.260 0.000 0.980 170 Q CA 1.266 56.943 55.803 -0.210 0.000 0.840 170 Q CB -0.240 28.364 28.738 -0.222 0.000 0.898 170 Q HN 0.197 nan 8.270 nan 0.000 0.424 171 L N 0.476 121.525 121.223 -0.289 0.000 1.990 171 L HA -0.211 4.102 4.340 -0.046 0.000 0.213 171 L C 2.189 178.908 176.870 -0.251 0.000 1.072 171 L CA 1.604 56.222 54.840 -0.371 0.000 0.755 171 L CB -0.574 41.343 42.059 -0.236 0.000 0.889 171 L HN -0.006 nan 8.230 nan 0.000 0.432 172 V N 0.079 119.915 119.914 -0.130 0.000 2.287 172 V HA -0.320 3.772 4.120 -0.046 0.000 0.248 172 V C 2.786 178.856 176.094 -0.040 0.000 1.053 172 V CA 1.807 64.079 62.300 -0.047 0.000 1.027 172 V CB -1.402 30.401 31.823 -0.034 0.000 0.646 172 V HN 0.658 nan 8.190 nan 0.000 0.447 173 A N -0.078 122.695 122.820 -0.078 0.000 1.873 173 A HA -0.225 4.067 4.320 -0.046 0.000 0.215 173 A C 1.976 179.534 177.584 -0.043 0.000 1.186 173 A CA 1.991 53.994 52.037 -0.057 0.000 0.616 173 A CB -0.627 18.329 19.000 -0.073 0.000 0.823 173 A HN 0.539 nan 8.150 nan 0.000 0.442 174 D N -1.025 119.306 120.400 -0.115 0.000 2.183 174 D HA -0.043 4.569 4.640 -0.046 0.000 0.203 174 D C 0.805 177.176 176.300 0.118 0.000 0.969 174 D CA 0.888 54.830 54.000 -0.098 0.000 0.842 174 D CB -0.227 40.403 40.800 -0.284 0.000 0.957 174 D HN 0.420 nan 8.370 nan 0.000 0.484 175 F N 0.152 120.090 119.950 -0.019 0.000 2.664 175 F HA 0.170 4.669 4.527 -0.045 0.000 0.303 175 F C 0.219 176.011 175.800 -0.013 0.000 1.092 175 F CA -0.813 57.179 58.000 -0.013 0.000 1.305 175 F CB -1.151 37.843 39.000 -0.009 0.000 1.054 175 F HN -0.166 nan 8.300 nan 0.000 0.565 176 N N 0.282 119.072 118.700 0.149 0.000 2.735 176 N HA -0.226 4.487 4.740 -0.046 0.000 0.248 176 N C -0.657 174.894 175.510 0.068 0.000 1.083 176 N CA 0.206 53.303 53.050 0.079 0.000 0.703 176 N CB -1.747 36.776 38.487 0.061 0.000 1.005 176 N HN 0.204 nan 8.380 nan 0.000 0.550 177 L N -0.152 121.120 121.223 0.081 0.000 2.416 177 L HA 0.149 4.462 4.340 -0.046 0.000 0.272 177 L C 0.912 177.801 176.870 0.032 0.000 1.161 177 L CA 0.004 54.882 54.840 0.064 0.000 0.845 177 L CB 0.389 42.497 42.059 0.080 0.000 1.119 177 L HN 0.093 nan 8.230 nan 0.000 0.464 178 D N 3.130 123.544 120.400 0.022 0.000 2.896 178 D HA 0.286 4.898 4.640 -0.046 0.000 0.240 178 D C -0.946 175.358 176.300 0.006 0.000 1.193 178 D CA 0.155 54.160 54.000 0.009 0.000 0.983 178 D CB 0.391 41.193 40.800 0.004 0.000 1.074 178 D HN 0.164 nan 8.370 nan 0.000 0.496 179 V N 0.715 120.633 119.914 0.006 0.000 2.971 179 V HA 0.766 4.859 4.120 -0.046 0.000 0.309 179 V C -1.180 174.903 176.094 -0.017 0.000 1.130 179 V CA -0.818 61.481 62.300 -0.001 0.000 0.964 179 V CB 1.980 33.813 31.823 0.016 0.000 1.029 179 V HN 0.313 nan 8.190 nan 0.000 0.427 180 A N 5.294 128.089 122.820 -0.041 0.000 2.301 180 A HA 0.746 5.039 4.320 -0.046 0.000 0.298 180 A C -0.578 176.942 177.584 -0.107 0.000 1.185 180 A CA -0.390 51.606 52.037 -0.068 0.000 0.830 180 A CB 1.050 20.002 19.000 -0.079 0.000 1.112 180 A HN 1.086 nan 8.150 nan 0.000 0.508 181 V N 3.618 123.483 119.914 -0.082 0.000 2.383 181 V HA 0.330 4.423 4.120 -0.046 0.000 0.275 181 V C -0.151 175.870 176.094 -0.122 0.000 1.036 181 V CA -0.331 61.931 62.300 -0.064 0.000 0.889 181 V CB 1.204 33.024 31.823 -0.005 0.000 0.985 181 V HN 0.583 nan 8.190 nan 0.000 0.459 182 V N 4.360 124.136 119.914 -0.231 0.000 2.378 182 V HA 0.631 4.724 4.120 -0.046 0.000 0.288 182 V C 0.723 176.799 176.094 -0.031 0.000 1.016 182 V CA -0.404 61.755 62.300 -0.234 0.000 0.840 182 V CB 1.605 33.061 31.823 -0.611 0.000 0.994 182 V HN 0.941 nan 8.190 nan 0.000 0.431 183 G N 3.693 112.521 108.800 0.048 0.000 2.338 183 G HA2 0.554 4.487 3.960 -0.046 0.000 0.298 183 G HA3 0.554 4.487 3.960 -0.046 0.000 0.298 183 G C -0.781 174.206 174.900 0.145 0.000 1.140 183 G CA -0.317 44.856 45.100 0.122 0.000 0.860 183 G HN 0.534 nan 8.290 nan 0.000 0.470 184 V N 4.779 124.802 119.914 0.181 0.000 2.417 184 V HA 0.302 4.394 4.120 -0.046 0.000 0.291 184 V C -1.976 174.202 176.094 0.141 0.000 1.024 184 V CA -1.653 60.748 62.300 0.168 0.000 0.861 184 V CB 2.007 33.945 31.823 0.192 0.000 0.985 184 V HN 0.593 nan 8.190 nan 0.000 0.436 185 P HA 0.066 nan 4.420 nan 0.000 0.266 185 P C 0.085 177.439 177.300 0.090 0.000 1.195 185 P CA 0.114 63.273 63.100 0.098 0.000 0.768 185 P CB 0.148 31.894 31.700 0.076 0.000 0.838 186 T N 2.442 117.046 114.554 0.084 0.000 2.831 186 T HA 0.084 4.406 4.350 -0.046 0.000 0.291 186 T C 0.448 175.179 174.700 0.052 0.000 0.981 186 T CA -0.103 62.039 62.100 0.071 0.000 1.174 186 T CB -0.194 68.710 68.868 0.060 0.000 0.929 186 T HN 0.058 nan 8.240 nan 0.000 0.532 187 V N 5.943 125.887 119.914 0.050 0.000 2.614 187 V HA 0.308 4.400 4.120 -0.046 0.000 0.291 187 V C 0.719 176.821 176.094 0.012 0.000 1.049 187 V CA -0.140 62.182 62.300 0.037 0.000 1.038 187 V CB 0.615 32.468 31.823 0.050 0.000 0.980 187 V HN 0.733 nan 8.190 nan 0.000 0.481 188 R N 2.505 123.009 120.500 0.007 0.000 2.750 188 R HA 0.461 4.773 4.340 -0.046 0.000 0.281 188 R C -0.566 175.728 176.300 -0.010 0.000 0.972 188 R CA -0.958 55.138 56.100 -0.007 0.000 0.912 188 R CB 1.858 32.159 30.300 0.001 0.000 1.187 188 R HN 0.637 nan 8.270 nan 0.000 0.464 189 E N 0.785 120.972 120.200 -0.022 0.000 2.428 189 E HA -0.028 4.294 4.350 -0.046 0.000 0.257 189 E C 0.931 177.525 176.600 -0.010 0.000 1.197 189 E CA 0.274 56.663 56.400 -0.019 0.000 0.974 189 E CB 0.558 30.241 29.700 -0.028 0.000 0.976 189 E HN 0.774 nan 8.360 nan 0.000 0.463 190 A N 1.846 124.661 122.820 -0.008 0.000 1.986 190 A HA -0.228 4.064 4.320 -0.046 0.000 0.220 190 A C 1.396 178.976 177.584 -0.005 0.000 1.171 190 A CA 2.179 54.214 52.037 -0.005 0.000 0.640 190 A CB -0.431 18.567 19.000 -0.004 0.000 0.811 190 A HN 0.618 nan 8.150 nan 0.000 0.451 191 D N -2.725 117.670 120.400 -0.009 0.000 2.340 191 D HA 0.273 4.886 4.640 -0.046 0.000 0.220 191 D C 1.182 177.478 176.300 -0.008 0.000 1.039 191 D CA 1.158 55.152 54.000 -0.009 0.000 0.866 191 D CB -0.306 40.487 40.800 -0.011 0.000 0.913 191 D HN 0.811 nan 8.370 nan 0.000 0.523 192 G N 0.082 108.878 108.800 -0.007 0.000 2.218 192 G HA2 -0.230 3.702 3.960 -0.046 0.000 0.216 192 G HA3 -0.230 3.702 3.960 -0.046 0.000 0.216 192 G C -0.036 174.858 174.900 -0.010 0.000 0.994 192 G CA -0.057 45.041 45.100 -0.004 0.000 0.637 192 G HN 0.426 nan 8.290 nan 0.000 0.505 193 L N 2.506 123.719 121.223 -0.018 0.000 2.513 193 L HA 0.654 4.966 4.340 -0.046 0.000 0.272 193 L C 1.038 177.888 176.870 -0.034 0.000 1.187 193 L CA 0.344 55.168 54.840 -0.026 0.000 0.895 193 L CB 0.282 42.321 42.059 -0.033 0.000 1.147 193 L HN 0.970 nan 8.230 nan 0.000 0.483 194 A N 6.896 129.697 122.820 -0.032 0.000 2.511 194 A HA 0.308 4.600 4.320 -0.046 0.000 0.242 194 A C 0.436 177.968 177.584 -0.088 0.000 1.069 194 A CA -0.531 51.484 52.037 -0.037 0.000 0.763 194 A CB -0.127 18.864 19.000 -0.015 0.000 1.001 194 A HN 0.758 nan 8.150 nan 0.000 0.498 195 M N 1.893 121.417 119.600 -0.127 0.000 2.251 195 M HA 0.203 4.656 4.480 -0.046 0.000 0.343 195 M C 0.572 176.622 176.300 -0.417 0.000 1.245 195 M CA 0.929 56.040 55.300 -0.315 0.000 1.061 195 M CB 0.108 32.509 32.600 -0.332 0.000 1.723 195 M HN 0.831 nan 8.290 nan 0.000 0.449 196 S N 0.874 116.250 115.700 -0.540 0.000 2.543 196 S HA 0.350 4.793 4.470 -0.046 0.000 0.274 196 S C 0.469 174.974 174.600 -0.159 0.000 1.149 196 S CA -0.619 57.426 58.200 -0.257 0.000 0.866 196 S CB 1.305 64.469 63.200 -0.060 0.000 1.111 196 S HN 0.632 nan 8.310 nan 0.000 0.457 197 S N 2.439 118.238 115.700 0.166 0.000 2.507 197 S HA -0.005 4.438 4.470 -0.046 0.000 0.235 197 S C 1.546 176.108 174.600 -0.064 0.000 0.988 197 S CA 0.574 58.858 58.200 0.140 0.000 0.944 197 S CB -0.206 63.110 63.200 0.194 0.000 0.762 197 S HN 0.650 nan 8.310 nan 0.000 0.526 198 R N 1.043 121.538 120.500 -0.009 0.000 2.280 198 R HA 0.209 4.522 4.340 -0.046 0.000 0.195 198 R C 1.018 177.288 176.300 -0.050 0.000 0.935 198 R CA 0.118 56.243 56.100 0.042 0.000 1.033 198 R CB -0.238 30.154 30.300 0.154 0.000 0.964 198 R HN 0.254 nan 8.270 nan 0.000 0.489 199 N N 2.147 120.784 118.700 -0.105 0.000 2.364 199 N HA -0.160 4.553 4.740 -0.046 0.000 0.183 199 N C 1.677 177.097 175.510 -0.150 0.000 1.022 199 N CA 1.039 54.028 53.050 -0.101 0.000 0.883 199 N CB -0.191 38.230 38.487 -0.110 0.000 0.965 199 N HN 0.405 nan 8.380 nan 0.000 0.438 200 R N -0.395 119.929 120.500 -0.293 0.000 2.241 200 R HA -0.093 4.219 4.340 -0.046 0.000 0.224 200 R C 0.519 176.597 176.300 -0.370 0.000 1.101 200 R CA 1.082 56.958 56.100 -0.374 0.000 0.995 200 R CB -0.524 29.461 30.300 -0.525 0.000 0.870 200 R HN 0.232 nan 8.270 nan 0.000 0.463 201 Y N 1.150 121.433 120.300 -0.029 0.000 2.461 201 Y HA 0.331 4.853 4.550 -0.046 0.000 0.277 201 Y C 0.279 176.167 175.900 -0.021 0.000 1.182 201 Y CA -0.623 57.462 58.100 -0.025 0.000 1.276 201 Y CB 0.205 38.649 38.460 -0.027 0.000 1.087 201 Y HN -0.080 nan 8.280 nan 0.000 0.519 202 L N 2.141 123.403 121.223 0.065 0.000 2.265 202 L HA 0.234 4.547 4.340 -0.046 0.000 0.288 202 L C 0.119 177.001 176.870 0.020 0.000 1.058 202 L CA -0.911 53.951 54.840 0.036 0.000 0.809 202 L CB 0.432 42.495 42.059 0.007 0.000 1.179 202 L HN 0.158 nan 8.230 nan 0.000 0.429 203 D N 3.720 124.135 120.400 0.025 0.000 2.384 203 D HA 0.113 4.726 4.640 -0.046 0.000 0.244 203 D C -1.949 174.354 176.300 0.004 0.000 1.251 203 D CA -1.752 52.257 54.000 0.014 0.000 0.961 203 D CB 0.319 41.128 40.800 0.016 0.000 1.116 203 D HN 0.129 nan 8.370 nan 0.000 0.484 204 P HA -0.164 nan 4.420 nan 0.000 0.216 204 P C 1.246 178.544 177.300 -0.003 0.000 1.153 204 P CA 2.664 65.761 63.100 -0.004 0.000 0.858 204 P CB -0.125 31.573 31.700 -0.003 0.000 0.789 205 A N -0.514 122.305 122.820 -0.001 0.000 1.902 205 A HA -0.267 4.026 4.320 -0.046 0.000 0.217 205 A C 2.242 179.824 177.584 -0.002 0.000 1.181 205 A CA 1.731 53.767 52.037 -0.002 0.000 0.623 205 A CB -1.344 17.655 19.000 -0.001 0.000 0.818 205 A HN 0.205 nan 8.150 nan 0.000 0.443 206 Q N -1.294 118.506 119.800 0.000 0.000 2.119 206 Q HA -0.170 4.142 4.340 -0.046 0.000 0.201 206 Q C 2.307 178.305 176.000 -0.003 0.000 0.972 206 Q CA 1.499 57.303 55.803 0.001 0.000 0.847 206 Q CB -0.154 28.589 28.738 0.008 0.000 0.903 206 Q HN 0.564 nan 8.270 nan 0.000 0.433 207 R N 1.096 121.593 120.500 -0.005 0.000 2.081 207 R HA -0.115 4.198 4.340 -0.046 0.000 0.235 207 R C 1.906 178.199 176.300 -0.012 0.000 1.131 207 R CA 1.696 57.789 56.100 -0.012 0.000 0.960 207 R CB -0.681 29.610 30.300 -0.015 0.000 0.856 207 R HN 0.242 nan 8.270 nan 0.000 0.436 208 A N 0.146 122.960 122.820 -0.010 0.000 1.898 208 A HA 0.020 4.313 4.320 -0.046 0.000 0.216 208 A C 2.363 179.941 177.584 -0.010 0.000 1.181 208 A CA 1.666 53.697 52.037 -0.010 0.000 0.620 208 A CB -1.029 17.967 19.000 -0.008 0.000 0.819 208 A HN 0.481 nan 8.150 nan 0.000 0.442 209 A N -0.302 122.513 122.820 -0.009 0.000 2.015 209 A HA 0.258 4.550 4.320 -0.046 0.000 0.219 209 A C 2.366 179.943 177.584 -0.012 0.000 1.163 209 A CA 1.653 53.684 52.037 -0.009 0.000 0.646 209 A CB -0.794 18.201 19.000 -0.008 0.000 0.806 209 A HN 1.034 nan 8.150 nan 0.000 0.448 210 A N -0.627 122.185 122.820 -0.013 0.000 2.070 210 A HA 0.030 4.322 4.320 -0.046 0.000 0.220 210 A C 2.128 179.702 177.584 -0.017 0.000 1.159 210 A CA 1.372 53.399 52.037 -0.016 0.000 0.656 210 A CB -0.860 18.130 19.000 -0.016 0.000 0.800 210 A HN 0.686 nan 8.150 nan 0.000 0.453 211 V N -0.109 119.796 119.914 -0.015 0.000 2.568 211 V HA -0.225 3.867 4.120 -0.046 0.000 0.253 211 V C 2.674 178.760 176.094 -0.012 0.000 1.072 211 V CA 1.976 64.268 62.300 -0.014 0.000 1.084 211 V CB -0.771 31.045 31.823 -0.012 0.000 0.676 211 V HN 0.622 nan 8.190 nan 0.000 0.469 212 A N -0.439 122.373 122.820 -0.013 0.000 2.032 212 A HA -0.201 4.091 4.320 -0.046 0.000 0.221 212 A C 2.027 179.603 177.584 -0.013 0.000 1.165 212 A CA 2.181 54.211 52.037 -0.012 0.000 0.645 212 A CB -0.510 18.482 19.000 -0.013 0.000 0.807 212 A HN 0.538 nan 8.150 nan 0.000 0.453 213 L N 0.341 121.553 121.223 -0.017 0.000 2.005 213 L HA -0.144 4.168 4.340 -0.046 0.000 0.207 213 L C 3.051 179.913 176.870 -0.013 0.000 1.072 213 L CA 2.358 57.185 54.840 -0.021 0.000 0.744 213 L CB -0.713 41.329 42.059 -0.028 0.000 0.895 213 L HN 0.555 nan 8.230 nan 0.000 0.433 214 S N -0.824 114.871 115.700 -0.009 0.000 2.387 214 S HA -0.096 4.346 4.470 -0.046 0.000 0.226 214 S C 2.151 176.754 174.600 0.005 0.000 1.026 214 S CA 0.685 58.883 58.200 -0.002 0.000 0.972 214 S CB -0.761 62.437 63.200 -0.003 0.000 0.814 214 S HN 0.301 nan 8.310 nan 0.000 0.477 215 A N 2.292 125.113 122.820 0.001 0.000 1.902 215 A HA 0.247 4.540 4.320 -0.046 0.000 0.217 215 A C 2.541 180.130 177.584 0.009 0.000 1.181 215 A CA 1.852 53.891 52.037 0.004 0.000 0.623 215 A CB -1.489 17.509 19.000 -0.003 0.000 0.818 215 A HN 0.849 nan 8.150 nan 0.000 0.443 216 A N -0.360 122.463 122.820 0.004 0.000 1.898 216 A HA 0.004 4.297 4.320 -0.046 0.000 0.216 216 A C 2.174 179.766 177.584 0.012 0.000 1.181 216 A CA 1.437 53.478 52.037 0.006 0.000 0.620 216 A CB -0.563 18.437 19.000 -0.001 0.000 0.819 216 A HN 0.469 nan 8.150 nan 0.000 0.442 217 L N -1.261 119.967 121.223 0.008 0.000 2.056 217 L HA -0.133 4.180 4.340 -0.046 0.000 0.207 217 L C 2.874 179.759 176.870 0.024 0.000 1.078 217 L CA 1.794 56.638 54.840 0.007 0.000 0.749 217 L CB -0.732 41.325 42.059 -0.004 0.000 0.901 217 L HN 0.479 nan 8.230 nan 0.000 0.433 218 T N -0.587 113.995 114.554 0.046 0.000 2.821 218 T HA -0.091 4.231 4.350 -0.046 0.000 0.267 218 T C 1.894 176.698 174.700 0.173 0.000 1.046 218 T CA 1.223 63.387 62.100 0.106 0.000 1.139 218 T CB 0.032 68.959 68.868 0.099 0.000 0.871 218 T HN 0.388 nan 8.240 nan 0.000 0.454 219 A N 1.222 124.098 122.820 0.094 0.000 1.883 219 A HA 0.175 4.468 4.320 -0.046 0.000 0.217 219 A C 2.739 180.376 177.584 0.088 0.000 1.186 219 A CA 2.124 54.211 52.037 0.084 0.000 0.624 219 A CB -1.392 17.630 19.000 0.036 0.000 0.822 219 A HN 0.658 nan 8.150 nan 0.000 0.444 220 A N -0.167 122.683 122.820 0.051 0.000 1.908 220 A HA 0.117 4.409 4.320 -0.046 0.000 0.218 220 A C 2.508 180.099 177.584 0.012 0.000 1.181 220 A CA 2.245 54.298 52.037 0.027 0.000 0.627 220 A CB -1.064 17.942 19.000 0.009 0.000 0.818 220 A HN 1.152 nan 8.150 nan 0.000 0.445 221 A N -1.381 121.436 122.820 -0.005 0.000 1.972 221 A HA -0.193 4.099 4.320 -0.046 0.000 0.219 221 A C 2.025 179.497 177.584 -0.185 0.000 1.169 221 A CA 1.598 53.573 52.037 -0.105 0.000 0.635 221 A CB -0.809 18.099 19.000 -0.153 0.000 0.810 221 A HN 0.719 nan 8.150 nan 0.000 0.446 222 H N -1.256 117.809 119.070 -0.008 0.000 2.465 222 H HA 0.181 4.710 4.556 -0.045 0.000 0.289 222 H C 2.456 177.781 175.328 -0.005 0.000 1.022 222 H CA 0.928 56.972 56.048 -0.006 0.000 1.340 222 H CB -0.127 29.632 29.762 -0.005 0.000 1.437 222 H HN 0.536 nan 8.280 nan 0.000 0.539 223 A N 1.351 124.232 122.820 0.102 0.000 2.070 223 A HA -0.027 4.265 4.320 -0.046 0.000 0.220 223 A C 2.514 180.113 177.584 0.023 0.000 1.159 223 A CA 1.121 53.189 52.037 0.053 0.000 0.656 223 A CB -0.505 18.519 19.000 0.039 0.000 0.800 223 A HN 0.393 nan 8.150 nan 0.000 0.453 224 A N -0.031 122.791 122.820 0.004 0.000 2.172 224 A HA -0.019 4.273 4.320 -0.046 0.000 0.216 224 A C 2.241 179.819 177.584 -0.010 0.000 1.154 224 A CA 1.957 53.987 52.037 -0.012 0.000 0.701 224 A CB -1.235 17.745 19.000 -0.033 0.000 0.789 224 A HN 0.756 nan 8.150 nan 0.000 0.465 225 T N -2.570 111.983 114.554 -0.003 0.000 2.881 225 T HA 0.048 4.371 4.350 -0.046 0.000 0.270 225 T C 1.545 176.247 174.700 0.003 0.000 1.068 225 T CA 1.364 63.464 62.100 0.000 0.000 1.131 225 T CB -0.341 68.534 68.868 0.011 0.000 0.871 225 T HN 0.575 nan 8.240 nan 0.000 0.479 226 A N 0.820 123.644 122.820 0.006 0.000 2.275 226 A HA 0.662 4.954 4.320 -0.046 0.000 0.212 226 A C 1.264 178.850 177.584 0.003 0.000 1.201 226 A CA 0.279 52.319 52.037 0.006 0.000 0.843 226 A CB -0.733 18.273 19.000 0.009 0.000 0.873 226 A HN 1.356 nan 8.150 nan 0.000 0.492 227 G N -2.683 106.117 108.800 -0.000 0.000 2.462 227 G HA2 0.316 4.248 3.960 -0.046 0.000 0.685 227 G HA3 0.316 4.248 3.960 -0.046 0.000 0.685 227 G C 0.710 175.609 174.900 -0.003 0.000 1.295 227 G CA -0.230 44.868 45.100 -0.002 0.000 0.941 227 G HN 1.157 nan 8.290 nan 0.000 0.554 228 A N -0.819 121.999 122.820 -0.004 0.000 1.898 228 A HA 0.049 4.342 4.320 -0.046 0.000 0.216 228 A C 2.296 179.880 177.584 0.000 0.000 1.181 228 A CA 2.690 54.725 52.037 -0.004 0.000 0.620 228 A CB -0.506 18.491 19.000 -0.004 0.000 0.819 228 A HN 1.262 nan 8.150 nan 0.000 0.442 229 Q N -0.049 119.752 119.800 0.001 0.000 2.050 229 Q HA -0.064 4.249 4.340 -0.046 0.000 0.202 229 Q C 2.092 178.095 176.000 0.005 0.000 0.980 229 Q CA 2.239 58.044 55.803 0.003 0.000 0.840 229 Q CB -0.619 28.121 28.738 0.003 0.000 0.898 229 Q HN 0.555 nan 8.270 nan 0.000 0.424 230 A N 0.400 123.223 122.820 0.005 0.000 1.883 230 A HA -0.154 4.138 4.320 -0.046 0.000 0.217 230 A C 2.311 179.900 177.584 0.009 0.000 1.186 230 A CA 2.224 54.266 52.037 0.007 0.000 0.624 230 A CB -1.388 17.617 19.000 0.008 0.000 0.822 230 A HN 0.546 nan 8.150 nan 0.000 0.444 231 A N -0.380 122.444 122.820 0.006 0.000 1.865 231 A HA -0.103 4.189 4.320 -0.046 0.000 0.217 231 A C 2.226 179.815 177.584 0.007 0.000 1.191 231 A CA 1.655 53.696 52.037 0.006 0.000 0.623 231 A CB -0.740 18.258 19.000 -0.003 0.000 0.826 231 A HN 0.481 nan 8.150 nan 0.000 0.444 232 L N -0.608 120.619 121.223 0.007 0.000 2.046 232 L HA -0.208 4.104 4.340 -0.046 0.000 0.208 232 L C 2.118 178.994 176.870 0.010 0.000 1.077 232 L CA 1.568 56.414 54.840 0.010 0.000 0.747 232 L CB -0.605 41.460 42.059 0.011 0.000 0.896 232 L HN 0.332 nan 8.230 nan 0.000 0.432 233 D N -0.142 120.263 120.400 0.009 0.000 2.144 233 D HA -0.119 4.493 4.640 -0.046 0.000 0.200 233 D C 2.209 178.514 176.300 0.009 0.000 0.978 233 D CA 1.321 55.326 54.000 0.008 0.000 0.833 233 D CB -0.043 40.761 40.800 0.007 0.000 0.961 233 D HN 0.305 nan 8.370 nan 0.000 0.470 234 A N 1.132 123.958 122.820 0.010 0.000 1.877 234 A HA -0.070 4.223 4.320 -0.046 0.000 0.216 234 A C 2.326 179.916 177.584 0.011 0.000 1.186 234 A CA 2.292 54.336 52.037 0.012 0.000 0.620 234 A CB -0.825 18.186 19.000 0.018 0.000 0.822 234 A HN 0.231 nan 8.150 nan 0.000 0.443 235 A N -0.263 122.564 122.820 0.011 0.000 1.902 235 A HA -0.175 4.117 4.320 -0.046 0.000 0.217 235 A C 2.187 179.774 177.584 0.005 0.000 1.181 235 A CA 2.236 54.278 52.037 0.008 0.000 0.623 235 A CB -0.462 18.543 19.000 0.008 0.000 0.818 235 A HN 0.483 nan 8.150 nan 0.000 0.443 236 R N 0.218 120.722 120.500 0.007 0.000 2.081 236 R HA -0.038 4.274 4.340 -0.046 0.000 0.235 236 R C 2.122 178.424 176.300 0.003 0.000 1.131 236 R CA 1.973 58.076 56.100 0.005 0.000 0.960 236 R CB -0.873 29.432 30.300 0.008 0.000 0.856 236 R HN 0.391 nan 8.270 nan 0.000 0.436 237 A N -0.290 122.532 122.820 0.003 0.000 1.902 237 A HA -0.094 4.199 4.320 -0.046 0.000 0.217 237 A C 2.320 179.904 177.584 -0.000 0.000 1.181 237 A CA 1.788 53.826 52.037 0.002 0.000 0.623 237 A CB -0.693 18.309 19.000 0.003 0.000 0.818 237 A HN 0.192 nan 8.150 nan 0.000 0.443 238 V N 0.001 119.916 119.914 0.000 0.000 2.358 238 V HA -0.237 3.856 4.120 -0.046 0.000 0.246 238 V C 2.551 178.642 176.094 -0.005 0.000 1.047 238 V CA 1.891 64.190 62.300 -0.002 0.000 1.035 238 V CB -0.781 31.041 31.823 -0.001 0.000 0.658 238 V HN 0.558 nan 8.190 nan 0.000 0.452 239 L N -0.210 121.010 121.223 -0.005 0.000 2.083 239 L HA -0.178 4.134 4.340 -0.046 0.000 0.209 239 L C 2.286 179.152 176.870 -0.008 0.000 1.083 239 L CA 1.481 56.315 54.840 -0.009 0.000 0.752 239 L CB -0.690 41.361 42.059 -0.012 0.000 0.899 239 L HN 0.313 nan 8.230 nan 0.000 0.433 240 D N 0.097 120.495 120.400 -0.005 0.000 2.219 240 D HA -0.104 4.508 4.640 -0.046 0.000 0.205 240 D C 2.045 178.342 176.300 -0.004 0.000 0.970 240 D CA 1.279 55.277 54.000 -0.004 0.000 0.851 240 D CB 0.091 40.890 40.800 -0.001 0.000 0.943 240 D HN 0.309 nan 8.370 nan 0.000 0.488 241 A N -0.027 122.790 122.820 -0.004 0.000 2.218 241 A HA 0.413 4.705 4.320 -0.046 0.000 0.209 241 A C 1.115 178.696 177.584 -0.006 0.000 1.168 241 A CA 0.334 52.369 52.037 -0.004 0.000 0.804 241 A CB 0.035 19.032 19.000 -0.004 0.000 0.834 241 A HN 0.143 nan 8.150 nan 0.000 0.482 242 A N 1.783 124.599 122.820 -0.007 0.000 2.289 242 A HA 0.597 4.889 4.320 -0.046 0.000 0.298 242 A C -2.529 175.051 177.584 -0.008 0.000 1.208 242 A CA -1.663 50.369 52.037 -0.008 0.000 0.845 242 A CB 0.110 19.104 19.000 -0.010 0.000 1.125 242 A HN 0.223 nan 8.150 nan 0.000 0.517 243 P HA 0.279 nan 4.420 nan 0.000 0.276 243 P C 0.732 178.028 177.300 -0.007 0.000 1.243 243 P CA 1.086 64.183 63.100 -0.006 0.000 0.768 243 P CB 0.967 32.664 31.700 -0.005 0.000 0.856 244 G N 2.093 110.889 108.800 -0.007 0.000 2.160 244 G HA2 -0.190 3.743 3.960 -0.046 0.000 0.251 244 G HA3 -0.190 3.743 3.960 -0.046 0.000 0.251 244 G C -0.105 174.789 174.900 -0.010 0.000 1.008 244 G CA -0.165 44.931 45.100 -0.007 0.000 0.724 244 G HN 0.523 nan 8.290 nan 0.000 0.514 245 V N 0.728 120.635 119.914 -0.012 0.000 2.350 245 V HA 0.703 4.795 4.120 -0.046 0.000 0.276 245 V C 0.666 176.748 176.094 -0.019 0.000 1.028 245 V CA -0.090 62.200 62.300 -0.017 0.000 0.860 245 V CB 1.385 33.196 31.823 -0.019 0.000 0.990 245 V HN 1.073 nan 8.190 nan 0.000 0.453 246 A N 5.701 128.508 122.820 -0.022 0.000 2.280 246 A HA 0.673 4.965 4.320 -0.046 0.000 0.320 246 A C -0.318 177.246 177.584 -0.034 0.000 1.366 246 A CA -0.437 51.587 52.037 -0.021 0.000 0.938 246 A CB 0.668 19.658 19.000 -0.017 0.000 1.157 246 A HN 0.618 nan 8.150 nan 0.000 0.536 247 V N 3.403 123.297 119.914 -0.032 0.000 2.508 247 V HA 0.018 4.111 4.120 -0.046 0.000 0.281 247 V C 1.208 177.276 176.094 -0.043 0.000 1.041 247 V CA 0.246 62.516 62.300 -0.050 0.000 1.016 247 V CB 1.037 32.840 31.823 -0.033 0.000 0.984 247 V HN 1.053 nan 8.190 nan 0.000 0.478 248 D N 3.595 123.940 120.400 -0.090 0.000 2.113 248 D HA -0.011 4.601 4.640 -0.046 0.000 0.206 248 D C 0.179 176.506 176.300 0.045 0.000 0.979 248 D CA 1.515 55.487 54.000 -0.048 0.000 0.862 248 D CB 0.268 40.990 40.800 -0.129 0.000 1.013 248 D HN 0.632 nan 8.370 nan 0.000 0.455 249 Y N -1.509 118.796 120.300 0.009 0.000 2.588 249 Y HA 0.624 5.146 4.550 -0.047 0.000 0.343 249 Y C -1.642 174.263 175.900 0.008 0.000 1.065 249 Y CA -1.696 56.410 58.100 0.010 0.000 1.038 249 Y CB 1.108 39.577 38.460 0.015 0.000 1.297 249 Y HN -0.111 nan 8.280 nan 0.000 0.467 250 L N 2.426 123.798 121.223 0.248 0.000 2.491 250 L HA 0.592 4.905 4.340 -0.046 0.000 0.267 250 L C -1.635 175.331 176.870 0.161 0.000 0.971 250 L CA -0.229 54.710 54.840 0.166 0.000 0.857 250 L CB 1.717 43.815 42.059 0.066 0.000 1.226 250 L HN 0.860 nan 8.230 nan 0.000 0.408 251 E N 4.370 124.673 120.200 0.171 0.000 2.292 251 E HA 0.430 4.753 4.350 -0.046 0.000 0.272 251 E C -1.719 174.909 176.600 0.045 0.000 0.881 251 E CA -1.021 55.427 56.400 0.080 0.000 0.754 251 E CB 3.063 32.781 29.700 0.029 0.000 1.201 251 E HN 0.432 nan 8.360 nan 0.000 0.425 252 L N 3.390 124.624 121.223 0.018 0.000 2.280 252 L HA 0.435 4.747 4.340 -0.046 0.000 0.287 252 L C -0.746 176.120 176.870 -0.007 0.000 1.023 252 L CA 0.029 54.869 54.840 0.000 0.000 0.819 252 L CB 0.514 42.571 42.059 -0.003 0.000 1.212 252 L HN 0.464 nan 8.230 nan 0.000 0.420 253 R N 2.522 123.015 120.500 -0.011 0.000 2.912 253 R HA 0.360 4.673 4.340 -0.046 0.000 0.262 253 R C -1.075 175.223 176.300 -0.004 0.000 1.057 253 R CA -1.141 54.954 56.100 -0.007 0.000 0.981 253 R CB 1.452 31.751 30.300 -0.003 0.000 1.201 253 R HN 0.695 nan 8.270 nan 0.000 0.484 254 D N 0.909 121.309 120.400 0.001 0.000 2.406 254 D HA -0.079 4.533 4.640 -0.046 0.000 0.234 254 D C 1.767 178.090 176.300 0.037 0.000 1.196 254 D CA -0.065 53.940 54.000 0.009 0.000 0.881 254 D CB 0.748 41.550 40.800 0.003 0.000 1.205 254 D HN 0.469 nan 8.370 nan 0.000 0.453 255 I N 0.619 121.219 120.570 0.049 0.000 2.454 255 I HA -0.027 4.115 4.170 -0.046 0.000 0.254 255 I C 1.595 177.815 176.117 0.172 0.000 1.156 255 I CA 1.414 62.786 61.300 0.120 0.000 1.433 255 I CB -1.772 36.289 38.000 0.102 0.000 1.082 255 I HN 0.448 nan 8.210 nan 0.000 0.432 256 G N 0.862 109.703 108.800 0.067 0.000 2.985 256 G HA2 0.286 4.218 3.960 -0.046 0.000 0.209 256 G HA3 0.286 4.218 3.960 -0.046 0.000 0.209 256 G C 1.218 176.114 174.900 -0.006 0.000 1.165 256 G CA -0.053 45.052 45.100 0.009 0.000 0.776 256 G HN 0.502 nan 8.290 nan 0.000 0.541 257 L N -1.537 119.709 121.223 0.038 0.000 4.491 257 L HA -0.215 4.097 4.340 -0.046 0.000 0.433 257 L C 1.580 178.429 176.870 -0.036 0.000 1.135 257 L CA 0.262 55.107 54.840 0.009 0.000 0.971 257 L CB -1.950 40.112 42.059 0.005 0.000 1.949 257 L HN 0.340 nan 8.230 nan 0.000 0.953 258 G N 0.089 108.867 108.800 -0.037 0.000 2.532 258 G HA2 0.539 4.471 3.960 -0.046 0.000 0.291 258 G HA3 0.539 4.471 3.960 -0.046 0.000 0.291 258 G C -1.949 172.928 174.900 -0.038 0.000 1.349 258 G CA -0.287 44.784 45.100 -0.049 0.000 1.038 258 G HN 0.104 nan 8.290 nan 0.000 0.518 259 P HA 0.147 nan 4.420 nan 0.000 0.225 259 P C -0.441 176.844 177.300 -0.024 0.000 1.768 259 P CA 0.473 63.555 63.100 -0.030 0.000 0.943 259 P CB -0.540 31.141 31.700 -0.030 0.000 1.936 260 M N -0.427 119.160 119.600 -0.021 0.000 2.484 260 M HA 0.658 5.111 4.480 -0.046 0.000 0.289 260 M C -3.126 173.166 176.300 -0.014 0.000 1.206 260 M CA -2.599 52.691 55.300 -0.016 0.000 0.892 260 M CB 2.369 34.960 32.600 -0.015 0.000 1.712 260 M HN -0.307 nan 8.290 nan 0.000 0.462 261 P HA 0.270 nan 4.420 nan 0.000 0.274 261 P C -0.774 176.521 177.300 -0.009 0.000 1.237 261 P CA -0.597 62.497 63.100 -0.010 0.000 0.793 261 P CB 0.750 32.444 31.700 -0.009 0.000 0.977 262 L N 2.393 123.611 121.223 -0.008 0.000 2.559 262 L HA 0.015 4.327 4.340 -0.046 0.000 0.274 262 L C 0.972 177.837 176.870 -0.008 0.000 1.205 262 L CA 0.627 55.462 54.840 -0.008 0.000 0.907 262 L CB -1.132 40.922 42.059 -0.009 0.000 1.153 262 L HN 0.601 nan 8.230 nan 0.000 0.490 263 N N 2.823 121.519 118.700 -0.007 0.000 2.616 263 N HA 0.344 5.056 4.740 -0.046 0.000 0.278 263 N C 1.129 176.633 175.510 -0.009 0.000 1.309 263 N CA -0.020 53.026 53.050 -0.007 0.000 0.806 263 N CB -0.352 38.131 38.487 -0.006 0.000 1.157 263 N HN 0.438 nan 8.380 nan 0.000 0.401 264 G N -1.228 107.567 108.800 -0.009 0.000 2.511 264 G HA2 0.081 4.014 3.960 -0.046 0.000 0.217 264 G HA3 0.081 4.014 3.960 -0.046 0.000 0.217 264 G C -0.215 174.676 174.900 -0.014 0.000 1.133 264 G CA 0.193 45.286 45.100 -0.011 0.000 0.792 264 G HN 0.425 nan 8.290 nan 0.000 0.539 265 S N -0.284 115.409 115.700 -0.012 0.000 2.498 265 S HA 0.680 5.122 4.470 -0.046 0.000 0.317 265 S C 0.142 174.734 174.600 -0.014 0.000 1.090 265 S CA -0.361 57.831 58.200 -0.013 0.000 1.089 265 S CB 1.796 64.993 63.200 -0.005 0.000 0.997 265 S HN 0.498 nan 8.310 nan 0.000 0.470 266 G N 1.479 110.263 108.800 -0.027 0.000 2.818 266 G HA2 0.759 4.691 3.960 -0.046 0.000 0.286 266 G HA3 0.759 4.691 3.960 -0.046 0.000 0.286 266 G C -1.501 173.357 174.900 -0.070 0.000 1.364 266 G CA -0.840 44.240 45.100 -0.034 0.000 0.938 266 G HN 0.485 nan 8.290 nan 0.000 0.490 267 R N -0.740 119.706 120.500 -0.089 0.000 2.532 267 R HA 0.586 4.899 4.340 -0.046 0.000 0.297 267 R C -1.531 174.698 176.300 -0.117 0.000 0.984 267 R CA -0.684 55.304 56.100 -0.186 0.000 0.884 267 R CB 1.563 31.638 30.300 -0.374 0.000 1.182 267 R HN 0.454 nan 8.270 nan 0.000 0.442 268 L N 5.447 126.605 121.223 -0.108 0.000 2.264 268 L HA 0.570 4.882 4.340 -0.046 0.000 0.289 268 L C -1.633 175.219 176.870 -0.029 0.000 1.044 268 L CA -0.242 54.571 54.840 -0.046 0.000 0.807 268 L CB 1.013 43.053 42.059 -0.032 0.000 1.192 268 L HN 0.611 nan 8.230 nan 0.000 0.425 269 L N 5.817 127.069 121.223 0.048 0.000 2.346 269 L HA 0.767 5.080 4.340 -0.046 0.000 0.274 269 L C -0.524 176.451 176.870 0.175 0.000 1.007 269 L CA -0.591 54.326 54.840 0.130 0.000 0.818 269 L CB 1.936 44.137 42.059 0.236 0.000 1.284 269 L HN 0.415 nan 8.230 nan 0.000 0.424 270 V N 1.626 121.577 119.914 0.061 0.000 2.876 270 V HA 0.965 5.058 4.120 -0.046 0.000 0.312 270 V C -1.195 174.692 176.094 -0.346 0.000 1.085 270 V CA -0.270 61.963 62.300 -0.113 0.000 0.945 270 V CB 2.032 33.811 31.823 -0.074 0.000 1.017 270 V HN 0.888 nan 8.190 nan 0.000 0.428 271 A N 4.585 126.988 122.820 -0.696 0.000 2.422 271 A HA 1.044 5.337 4.320 -0.046 0.000 0.302 271 A C -0.560 176.805 177.584 -0.364 0.000 1.041 271 A CA 0.014 51.700 52.037 -0.584 0.000 0.708 271 A CB 1.774 20.212 19.000 -0.937 0.000 1.257 271 A HN 2.153 nan 8.150 nan 0.000 0.414 272 A N 1.954 124.655 122.820 -0.198 0.000 2.587 272 A HA 0.845 5.138 4.320 -0.046 0.000 0.293 272 A C -0.711 176.828 177.584 -0.076 0.000 1.087 272 A CA -0.717 51.247 52.037 -0.121 0.000 0.692 272 A CB 1.307 20.253 19.000 -0.091 0.000 1.291 272 A HN 0.799 nan 8.150 nan 0.000 0.407 273 R N 0.131 120.599 120.500 -0.052 0.000 2.393 273 R HA 0.612 4.925 4.340 -0.046 0.000 0.310 273 R C -1.612 174.675 176.300 -0.021 0.000 0.968 273 R CA -0.498 55.583 56.100 -0.031 0.000 0.867 273 R CB 1.421 31.706 30.300 -0.025 0.000 1.124 273 R HN 0.497 nan 8.270 nan 0.000 0.450 274 L N 3.197 124.414 121.223 -0.011 0.000 2.324 274 L HA 0.373 4.685 4.340 -0.046 0.000 0.274 274 L C 0.969 177.840 176.870 0.002 0.000 1.012 274 L CA 0.242 55.079 54.840 -0.005 0.000 0.859 274 L CB 1.551 43.610 42.059 -0.001 0.000 1.224 274 L HN 0.962 nan 8.230 nan 0.000 0.429 275 G N 2.422 111.221 108.800 -0.002 0.000 2.596 275 G HA2 -0.419 3.514 3.960 -0.046 0.000 0.304 275 G HA3 -0.419 3.514 3.960 -0.046 0.000 0.304 275 G C 0.836 175.732 174.900 -0.008 0.000 1.189 275 G CA 0.685 45.783 45.100 -0.003 0.000 0.986 275 G HN 0.665 nan 8.290 nan 0.000 0.548 276 T N -1.920 112.628 114.554 -0.011 0.000 3.107 276 T HA 0.416 4.738 4.350 -0.046 0.000 0.249 276 T C 0.959 175.647 174.700 -0.019 0.000 1.096 276 T CA 1.452 63.538 62.100 -0.023 0.000 1.012 276 T CB 0.099 68.942 68.868 -0.043 0.000 0.977 276 T HN 0.737 nan 8.240 nan 0.000 0.527 277 T N 2.994 117.550 114.554 0.004 0.000 2.729 277 T HA 0.371 4.693 4.350 -0.046 0.000 0.296 277 T C -0.160 174.549 174.700 0.016 0.000 0.928 277 T CA -0.522 61.596 62.100 0.030 0.000 1.045 277 T CB 1.065 69.980 68.868 0.079 0.000 0.902 277 T HN 0.252 nan 8.240 nan 0.000 0.500 278 R N 3.696 124.204 120.500 0.014 0.000 2.221 278 R HA 0.495 4.808 4.340 -0.046 0.000 0.327 278 R C -0.734 175.567 176.300 0.003 0.000 1.033 278 R CA -0.432 55.664 56.100 -0.006 0.000 0.887 278 R CB 0.327 30.619 30.300 -0.014 0.000 1.057 278 R HN 0.574 nan 8.270 nan 0.000 0.455 279 L N 5.511 126.722 121.223 -0.020 0.000 2.334 279 L HA 0.545 4.858 4.340 -0.046 0.000 0.273 279 L C -0.509 176.334 176.870 -0.043 0.000 1.013 279 L CA -0.963 53.867 54.840 -0.017 0.000 0.816 279 L CB 1.663 43.710 42.059 -0.019 0.000 1.278 279 L HN 0.453 nan 8.230 nan 0.000 0.431 280 L N 1.471 122.685 121.223 -0.015 0.000 2.333 280 L HA 0.680 4.992 4.340 -0.046 0.000 0.269 280 L C -1.118 175.754 176.870 0.004 0.000 1.010 280 L CA -0.547 54.286 54.840 -0.012 0.000 0.818 280 L CB 2.140 44.229 42.059 0.051 0.000 1.306 280 L HN 0.537 nan 8.230 nan 0.000 0.430 281 D N 0.869 121.271 120.400 0.004 0.000 2.622 281 D HA 0.440 5.052 4.640 -0.046 0.000 0.255 281 D C -1.851 174.460 176.300 0.019 0.000 1.246 281 D CA -0.280 53.728 54.000 0.014 0.000 0.795 281 D CB 2.420 43.217 40.800 -0.005 0.000 1.369 281 D HN 0.693 nan 8.370 nan 0.000 0.425 282 N N 0.885 119.587 118.700 0.003 0.000 2.823 282 N HA 0.517 5.229 4.740 -0.046 0.000 0.251 282 N C -1.523 173.939 175.510 -0.080 0.000 1.392 282 N CA -0.598 52.425 53.050 -0.045 0.000 0.864 282 N CB 2.049 40.490 38.487 -0.076 0.000 1.481 282 N HN 0.479 nan 8.380 nan 0.000 0.508 283 I N -0.173 120.323 120.570 -0.124 0.000 2.913 283 I HA 0.573 4.716 4.170 -0.046 0.000 0.302 283 I C -0.743 175.281 176.117 -0.154 0.000 1.246 283 I CA -0.722 60.511 61.300 -0.111 0.000 1.010 283 I CB 2.156 40.120 38.000 -0.060 0.000 1.259 283 I HN 0.887 nan 8.210 nan 0.000 0.434 284 A N 7.088 129.830 122.820 -0.129 0.000 2.462 284 A HA 0.564 4.857 4.320 -0.046 0.000 0.243 284 A C -0.703 176.824 177.584 -0.095 0.000 1.076 284 A CA 0.106 52.074 52.037 -0.116 0.000 0.773 284 A CB 0.085 19.040 19.000 -0.074 0.000 1.010 284 A HN 0.469 nan 8.150 nan 0.000 0.493 285 I N 1.979 122.498 120.570 -0.085 0.000 2.498 285 I HA 0.342 4.484 4.170 -0.046 0.000 0.290 285 I C -0.439 175.643 176.117 -0.059 0.000 1.032 285 I CA -0.367 60.889 61.300 -0.073 0.000 1.073 285 I CB 1.817 39.780 38.000 -0.061 0.000 1.251 285 I HN 0.625 nan 8.210 nan 0.000 0.426 286 E N 5.890 126.053 120.200 -0.062 0.000 2.145 286 E HA 0.426 4.748 4.350 -0.046 0.000 0.270 286 E C -0.536 176.041 176.600 -0.040 0.000 0.906 286 E CA -0.778 55.594 56.400 -0.046 0.000 0.761 286 E CB 2.687 32.359 29.700 -0.047 0.000 1.116 286 E HN 0.297 nan 8.360 nan 0.000 0.408 287 I N 2.259 122.812 120.570 -0.028 0.000 2.371 287 I HA 0.253 4.395 4.170 -0.046 0.000 0.290 287 I C 1.311 177.418 176.117 -0.017 0.000 1.028 287 I CA 0.603 61.890 61.300 -0.021 0.000 1.345 287 I CB 0.065 38.055 38.000 -0.016 0.000 1.407 287 I HN 0.718 nan 8.210 nan 0.000 0.501 288 G N 4.756 113.548 108.800 -0.014 0.000 2.598 288 G HA2 -0.106 3.826 3.960 -0.046 0.000 0.244 288 G HA3 -0.106 3.826 3.960 -0.046 0.000 0.244 288 G C -0.115 174.778 174.900 -0.010 0.000 1.302 288 G CA 0.030 45.125 45.100 -0.009 0.000 0.903 288 G HN 0.991 nan 8.290 nan 0.000 0.575 289 T N 0.000 114.550 114.554 -0.007 0.000 3.816 289 T HA 0.000 4.322 4.350 -0.046 0.000 0.228 289 T CA 0.000 62.097 62.100 -0.006 0.000 1.349 289 T CB 0.000 68.867 68.868 -0.001 0.000 0.612 289 T HN 0.000 nan 8.240 nan 0.000 0.658