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 1bqs_1_A DATA FIRST_RESID 1 DATA SEQUENCE VKPLQVEPPE PVVAVALGAS RQLTcRLAcA DRGASVQWRG LDTSLGAVQS DATA SEQUENCE DTGRSVLTVR NASLSAAGTR VcVGScGGRT FQHTVQLLVY AFPNQLTVSP DATA SEQUENCE AALVPGDPEV AcTAHKVTPV DPNALSFSLL VGGQELEGAQ ALGPEVQEEE DATA SEQUENCE EEPQGDEDVL FRVTERWRLP PLGTPVPPAL YcQATMRLPG LELSHRQAIP DATA SEQUENCE VLHSPTSPE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.043 176.094 -0.086 0.000 1.182 1 V CA 0.000 62.257 62.300 -0.072 0.000 1.235 1 V CB 0.000 31.772 31.823 -0.085 0.000 1.184 2 K N 0.786 121.103 120.400 -0.139 0.000 2.625 2 K HA 0.448 4.768 4.320 -0.000 0.000 0.202 2 K C -1.868 174.569 176.600 -0.271 0.000 1.412 2 K CA 0.985 57.180 56.287 -0.152 0.000 0.989 2 K CB -0.569 31.848 32.500 -0.138 0.000 1.682 2 K HN 0.683 nan 8.250 nan 0.000 0.496 3 P HA 0.312 nan 4.420 nan 0.000 0.276 3 P C -0.974 176.077 177.300 -0.415 0.000 1.585 3 P CA -0.117 62.720 63.100 -0.438 0.000 1.162 3 P CB 0.428 31.839 31.700 -0.482 0.000 1.556 4 L N 0.625 121.627 121.223 -0.368 0.000 2.349 4 L HA 0.462 4.802 4.340 -0.000 0.000 0.278 4 L C -0.909 175.875 176.870 -0.144 0.000 0.996 4 L CA -0.240 54.470 54.840 -0.217 0.000 0.825 4 L CB 1.603 43.587 42.059 -0.127 0.000 1.243 4 L HN -0.154 nan 8.230 nan 0.000 0.412 5 Q N 4.487 124.203 119.800 -0.139 0.000 2.394 5 Q HA 0.638 4.978 4.340 -0.000 0.000 0.273 5 Q C -1.415 174.477 176.000 -0.180 0.000 1.089 5 Q CA -0.923 54.794 55.803 -0.142 0.000 0.812 5 Q CB 3.073 31.749 28.738 -0.104 0.000 1.353 5 Q HN 0.460 nan 8.270 nan 0.000 0.438 6 V N 1.276 121.025 119.914 -0.275 0.000 2.588 6 V HA 0.359 4.479 4.120 -0.000 0.000 0.304 6 V C -0.867 175.135 176.094 -0.154 0.000 1.042 6 V CA -0.800 61.342 62.300 -0.264 0.000 0.877 6 V CB 1.987 33.451 31.823 -0.599 0.000 0.996 6 V HN 0.752 nan 8.190 nan 0.000 0.425 7 E N 6.007 126.184 120.200 -0.038 0.000 2.185 7 E HA 0.470 4.820 4.350 -0.000 0.000 0.261 7 E C -2.856 173.762 176.600 0.030 0.000 0.879 7 E CA -1.926 54.470 56.400 -0.007 0.000 0.756 7 E CB 2.250 31.950 29.700 -0.000 0.000 1.152 7 E HN 0.438 nan 8.360 nan 0.000 0.416 8 P HA 0.116 nan 4.420 nan 0.000 0.277 8 P C -2.005 175.314 177.300 0.032 0.000 1.240 8 P CA -1.542 61.576 63.100 0.030 0.000 0.798 8 P CB 1.034 32.759 31.700 0.043 0.000 0.979 9 P HA -0.046 nan 4.420 nan 0.000 0.218 9 P C 0.482 177.885 177.300 0.172 0.000 1.152 9 P CA 0.728 63.872 63.100 0.074 0.000 0.826 9 P CB 0.061 31.791 31.700 0.050 0.000 0.790 10 E N 1.440 121.709 120.200 0.115 0.000 2.975 10 E HA -0.124 4.226 4.350 -0.000 0.000 0.269 10 E C -1.057 175.625 176.600 0.136 0.000 0.905 10 E CA -0.587 55.876 56.400 0.105 0.000 0.967 10 E CB 0.538 30.283 29.700 0.075 0.000 0.925 10 E HN 0.179 nan 8.360 nan 0.000 0.507 11 P HA -0.063 nan 4.420 nan 0.000 0.221 11 P C -0.176 177.156 177.300 0.053 0.000 1.150 11 P CA 0.711 63.839 63.100 0.047 0.000 0.800 11 P CB 0.346 32.054 31.700 0.013 0.000 0.787 12 V N 0.396 120.346 119.914 0.059 0.000 2.531 12 V HA 0.305 4.425 4.120 -0.000 0.000 0.301 12 V C -0.257 175.877 176.094 0.067 0.000 1.034 12 V CA -0.815 61.520 62.300 0.057 0.000 0.865 12 V CB 2.824 34.671 31.823 0.040 0.000 0.995 12 V HN -0.327 nan 8.190 nan 0.000 0.424 13 V N 3.789 123.748 119.914 0.076 0.000 2.443 13 V HA 0.753 4.872 4.120 -0.000 0.000 0.293 13 V C 0.327 176.477 176.094 0.093 0.000 1.021 13 V CA -0.519 61.828 62.300 0.079 0.000 0.848 13 V CB 1.755 33.626 31.823 0.080 0.000 0.998 13 V HN 1.009 nan 8.190 nan 0.000 0.424 14 A N 4.497 127.386 122.820 0.114 0.000 2.301 14 A HA 0.815 5.135 4.320 -0.000 0.000 0.298 14 A C -0.612 177.114 177.584 0.236 0.000 1.185 14 A CA -0.491 51.670 52.037 0.208 0.000 0.830 14 A CB 1.459 20.578 19.000 0.198 0.000 1.112 14 A HN 0.979 nan 8.150 nan 0.000 0.508 15 V N 2.684 122.708 119.914 0.183 0.000 2.577 15 V HA 0.669 4.789 4.120 -0.000 0.000 0.303 15 V C 0.358 176.244 176.094 -0.346 0.000 1.042 15 V CA -0.123 62.173 62.300 -0.006 0.000 0.872 15 V CB 1.401 33.209 31.823 -0.025 0.000 0.998 15 V HN 1.520 nan 8.190 nan 0.000 0.423 16 A N 6.473 128.973 122.820 -0.534 0.000 2.462 16 A HA 0.480 4.800 4.320 -0.000 0.000 0.243 16 A C 0.201 177.557 177.584 -0.381 0.000 1.076 16 A CA -0.215 51.336 52.037 -0.811 0.000 0.773 16 A CB 0.230 18.961 19.000 -0.448 0.000 1.010 16 A HN 1.184 nan 8.150 nan 0.000 0.493 17 L N 2.013 123.043 121.223 -0.322 0.000 2.573 17 L HA 0.233 4.573 4.340 -0.000 0.000 0.290 17 L C 1.447 178.253 176.870 -0.106 0.000 1.247 17 L CA 1.727 56.478 54.840 -0.149 0.000 0.876 17 L CB 0.150 42.157 42.059 -0.087 0.000 1.123 17 L HN 1.417 nan 8.230 nan 0.000 0.505 18 G N 2.650 111.407 108.800 -0.073 0.000 2.220 18 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.269 18 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.269 18 G C 0.393 175.261 174.900 -0.053 0.000 0.977 18 G CA 0.502 45.571 45.100 -0.052 0.000 0.634 18 G HN 1.150 nan 8.290 nan 0.000 0.539 19 A N -0.701 122.076 122.820 -0.071 0.000 2.621 19 A HA 0.943 5.263 4.320 -0.000 0.000 0.267 19 A C 0.630 178.183 177.584 -0.051 0.000 1.506 19 A CA 0.832 52.834 52.037 -0.058 0.000 0.873 19 A CB 0.777 19.735 19.000 -0.070 0.000 1.577 19 A HN 1.427 nan 8.150 nan 0.000 0.536 20 S N -1.819 113.856 115.700 -0.042 0.000 2.588 20 S HA 0.794 5.264 4.470 -0.000 0.000 0.275 20 S C -0.708 173.871 174.600 -0.034 0.000 1.130 20 S CA -0.738 57.438 58.200 -0.040 0.000 0.855 20 S CB 1.875 65.054 63.200 -0.036 0.000 1.116 20 S HN 0.752 nan 8.310 nan 0.000 0.472 21 R N 0.855 121.330 120.500 -0.041 0.000 2.594 21 R HA 0.405 4.744 4.340 -0.000 0.000 0.265 21 R C -2.059 174.207 176.300 -0.057 0.000 1.070 21 R CA -0.412 55.667 56.100 -0.035 0.000 0.909 21 R CB 1.789 32.075 30.300 -0.024 0.000 1.243 21 R HN 0.827 nan 8.270 nan 0.000 0.455 22 Q N 4.660 124.433 119.800 -0.046 0.000 2.337 22 Q HA 0.523 4.863 4.340 -0.000 0.000 0.270 22 Q C -1.637 174.338 176.000 -0.041 0.000 1.043 22 Q CA -0.824 54.940 55.803 -0.065 0.000 0.794 22 Q CB 1.882 30.593 28.738 -0.046 0.000 1.281 22 Q HN 0.461 nan 8.270 nan 0.000 0.446 23 L N 2.728 123.905 121.223 -0.077 0.000 2.313 23 L HA 0.516 4.856 4.340 -0.000 0.000 0.283 23 L C -0.564 176.403 176.870 0.163 0.000 1.013 23 L CA -0.568 54.292 54.840 0.034 0.000 0.816 23 L CB 2.219 44.280 42.059 0.003 0.000 1.236 23 L HN 0.703 nan 8.230 nan 0.000 0.419 24 T N 1.581 116.247 114.554 0.187 0.000 2.756 24 T HA 0.224 4.574 4.350 -0.000 0.000 0.290 24 T C -0.643 174.177 174.700 0.200 0.000 0.985 24 T CA -0.297 61.923 62.100 0.201 0.000 0.955 24 T CB 0.998 69.922 68.868 0.094 0.000 0.930 24 T HN 0.598 nan 8.240 nan 0.000 0.451 25 c N 6.088 124.836 118.600 0.246 0.000 2.281 25 c HA 0.625 5.195 4.570 -0.000 0.000 0.325 25 c C 0.087 174.159 174.090 -0.030 0.000 1.282 25 c CA -0.713 55.616 56.329 -0.001 0.000 1.640 25 c CB -0.728 41.591 42.510 -0.319 0.000 2.288 25 c HN 0.863 nan 8.230 nan 0.000 0.507 26 R N 3.984 124.446 120.500 -0.063 0.000 2.711 26 R HA 0.762 5.102 4.340 -0.000 0.000 0.284 26 R C -1.471 174.779 176.300 -0.084 0.000 0.968 26 R CA -0.806 55.262 56.100 -0.053 0.000 0.924 26 R CB 2.011 32.286 30.300 -0.042 0.000 1.162 26 R HN 0.642 nan 8.270 nan 0.000 0.465 27 L N 1.233 122.414 121.223 -0.069 0.000 2.409 27 L HA 0.547 4.887 4.340 -0.000 0.000 0.272 27 L C -1.076 175.750 176.870 -0.073 0.000 0.980 27 L CA -0.223 54.568 54.840 -0.082 0.000 0.826 27 L CB 1.985 44.018 42.059 -0.044 0.000 1.268 27 L HN 0.798 nan 8.230 nan 0.000 0.407 28 A N 4.644 127.397 122.820 -0.111 0.000 2.391 28 A HA 0.546 4.866 4.320 -0.000 0.000 0.316 28 A C -0.504 177.038 177.584 -0.070 0.000 1.381 28 A CA -0.320 51.665 52.037 -0.087 0.000 0.998 28 A CB 0.005 18.941 19.000 -0.108 0.000 1.147 28 A HN 0.769 nan 8.150 nan 0.000 0.545 29 c N 3.003 121.587 118.600 -0.027 0.000 2.369 29 c HA 0.645 5.215 4.570 -0.000 0.000 0.322 29 c C 1.411 175.505 174.090 0.006 0.000 1.258 29 c CA 0.118 56.450 56.329 0.005 0.000 1.487 29 c CB 0.592 43.118 42.510 0.027 0.000 2.165 29 c HN 0.996 nan 8.230 nan 0.000 0.483 30 A N 3.750 126.578 122.820 0.013 0.000 2.119 30 A HA 0.158 4.478 4.320 -0.000 0.000 0.216 30 A C 0.792 178.384 177.584 0.014 0.000 1.152 30 A CA 1.014 53.057 52.037 0.010 0.000 0.708 30 A CB -0.154 18.853 19.000 0.013 0.000 0.805 30 A HN 0.907 nan 8.150 nan 0.000 0.460 31 D N -1.875 118.538 120.400 0.021 0.000 2.549 31 D HA 0.292 4.932 4.640 -0.000 0.000 0.270 31 D C 0.895 177.205 176.300 0.016 0.000 1.181 31 D CA -0.646 53.366 54.000 0.019 0.000 1.070 31 D CB 0.726 41.541 40.800 0.024 0.000 1.154 31 D HN 0.028 nan 8.370 nan 0.000 0.602 32 R N 0.005 120.514 120.500 0.014 0.000 2.066 32 R HA 0.011 4.351 4.340 -0.000 0.000 0.224 32 R C 2.019 178.327 176.300 0.013 0.000 1.122 32 R CA 0.928 57.035 56.100 0.012 0.000 0.974 32 R CB -0.640 29.666 30.300 0.009 0.000 0.871 32 R HN 0.532 nan 8.270 nan 0.000 0.435 33 G N 0.875 109.683 108.800 0.014 0.000 2.527 33 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.219 33 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.219 33 G C 0.424 175.334 174.900 0.017 0.000 1.117 33 G CA 0.544 45.651 45.100 0.013 0.000 0.759 33 G HN 0.501 nan 8.290 nan 0.000 0.556 34 A N 0.122 122.956 122.820 0.023 0.000 2.608 34 A HA 0.378 4.698 4.320 -0.000 0.000 0.246 34 A C 0.794 178.391 177.584 0.021 0.000 0.998 34 A CA 1.228 53.282 52.037 0.029 0.000 0.796 34 A CB -0.170 18.846 19.000 0.026 0.000 0.895 34 A HN 1.296 nan 8.150 nan 0.000 0.508 35 S N 1.894 117.606 115.700 0.021 0.000 2.536 35 S HA 0.652 5.121 4.470 -0.000 0.000 0.271 35 S C -1.058 173.543 174.600 0.002 0.000 1.134 35 S CA -0.508 57.699 58.200 0.012 0.000 0.897 35 S CB 1.677 64.883 63.200 0.010 0.000 1.094 35 S HN 1.199 nan 8.310 nan 0.000 0.473 36 V N 4.001 123.909 119.914 -0.009 0.000 2.680 36 V HA 0.696 4.816 4.120 -0.000 0.000 0.309 36 V C -0.539 175.525 176.094 -0.050 0.000 1.052 36 V CA -0.504 61.765 62.300 -0.051 0.000 0.908 36 V CB 1.704 33.485 31.823 -0.069 0.000 1.001 36 V HN 0.951 nan 8.190 nan 0.000 0.431 37 Q N 3.207 122.945 119.800 -0.103 0.000 2.359 37 Q HA 0.388 4.728 4.340 -0.000 0.000 0.274 37 Q C -2.272 173.672 176.000 -0.093 0.000 1.074 37 Q CA -0.634 55.146 55.803 -0.039 0.000 0.810 37 Q CB 2.439 31.178 28.738 0.002 0.000 1.342 37 Q HN 0.741 nan 8.270 nan 0.000 0.427 38 W N 4.388 125.706 121.300 0.031 0.000 2.429 38 W HA 0.510 5.170 4.660 -0.000 0.000 0.314 38 W C 0.101 176.638 176.519 0.029 0.000 1.062 38 W CA -0.378 56.987 57.345 0.033 0.000 1.211 38 W CB 1.418 30.895 29.460 0.029 0.000 1.305 38 W HN 0.636 nan 8.180 nan 0.000 0.476 39 R N 1.959 122.657 120.500 0.329 0.000 2.906 39 R HA 0.955 5.295 4.340 -0.000 0.000 0.258 39 R C 0.140 176.549 176.300 0.182 0.000 1.156 39 R CA -0.437 55.781 56.100 0.197 0.000 0.996 39 R CB 1.640 32.011 30.300 0.118 0.000 1.259 39 R HN 0.614 nan 8.270 nan 0.000 0.462 40 G N -0.495 108.374 108.800 0.115 0.000 3.714 40 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.146 40 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.146 40 G C 0.058 174.996 174.900 0.064 0.000 2.286 40 G CA 0.216 45.370 45.100 0.091 0.000 1.218 40 G HN 0.490 nan 8.290 nan 0.000 0.362 41 L N -1.924 119.333 121.223 0.058 0.000 3.610 41 L HA 0.297 4.637 4.340 -0.000 0.000 0.362 41 L C 0.922 177.813 176.870 0.035 0.000 1.003 41 L CA 1.361 56.225 54.840 0.040 0.000 1.443 41 L CB 0.848 42.925 42.059 0.031 0.000 2.184 41 L HN 0.380 nan 8.230 nan 0.000 0.613 42 D N -0.904 119.517 120.400 0.035 0.000 3.188 42 D HA -0.181 4.459 4.640 -0.000 0.000 0.235 42 D C 0.796 177.086 176.300 -0.017 0.000 0.891 42 D CA 1.604 55.612 54.000 0.015 0.000 2.051 42 D CB -0.811 40.001 40.800 0.020 0.000 1.262 42 D HN 0.219 nan 8.370 nan 0.000 0.592 43 T N -0.389 114.159 114.554 -0.010 0.000 2.443 43 T HA 0.147 4.497 4.350 -0.000 0.000 0.413 43 T C 1.346 176.027 174.700 -0.032 0.000 1.039 43 T CA 3.680 65.769 62.100 -0.019 0.000 1.083 43 T CB -0.050 68.813 68.868 -0.008 0.000 1.027 43 T HN 0.993 nan 8.240 nan 0.000 0.550 44 S N -1.867 113.816 115.700 -0.029 0.000 1.235 44 S HA -0.079 4.391 4.470 -0.000 0.000 0.253 44 S C 0.355 174.934 174.600 -0.036 0.000 0.633 44 S CA 0.246 58.426 58.200 -0.034 0.000 0.973 44 S CB -0.998 62.171 63.200 -0.051 0.000 0.934 44 S HN 1.005 nan 8.310 nan 0.000 0.485 45 L N 0.245 121.445 121.223 -0.039 0.000 3.065 45 L HA 0.145 4.485 4.340 -0.000 0.000 0.429 45 L C 0.260 177.101 176.870 -0.048 0.000 0.956 45 L CA -0.105 54.713 54.840 -0.036 0.000 1.409 45 L CB -1.393 40.646 42.059 -0.033 0.000 1.708 45 L HN 0.841 nan 8.230 nan 0.000 0.428 46 G N -0.511 108.254 108.800 -0.059 0.000 2.489 46 G HA2 0.926 4.885 3.960 -0.000 0.000 0.327 46 G HA3 0.926 4.885 3.960 -0.000 0.000 0.327 46 G C -0.430 174.423 174.900 -0.079 0.000 1.189 46 G CA 0.283 45.334 45.100 -0.083 0.000 0.962 46 G HN 0.342 nan 8.290 nan 0.000 0.486 47 A N -1.027 121.735 122.820 -0.097 0.000 2.507 47 A HA 0.884 5.203 4.320 -0.000 0.000 0.284 47 A C -1.528 175.994 177.584 -0.103 0.000 1.281 47 A CA -0.604 51.388 52.037 -0.075 0.000 0.744 47 A CB 1.604 20.575 19.000 -0.049 0.000 1.332 47 A HN 1.349 nan 8.150 nan 0.000 0.454 48 V N 0.610 120.492 119.914 -0.052 0.000 2.612 48 V HA 0.513 4.633 4.120 -0.000 0.000 0.301 48 V C -0.695 175.412 176.094 0.022 0.000 1.059 48 V CA -0.305 61.980 62.300 -0.025 0.000 0.886 48 V CB 1.453 33.294 31.823 0.031 0.000 1.007 48 V HN 0.954 nan 8.190 nan 0.000 0.426 49 Q N 2.575 122.396 119.800 0.035 0.000 2.342 49 Q HA 0.792 5.132 4.340 -0.000 0.000 0.267 49 Q C -0.988 175.056 176.000 0.073 0.000 1.038 49 Q CA -0.298 55.531 55.803 0.043 0.000 0.832 49 Q CB 2.233 30.986 28.738 0.024 0.000 1.323 49 Q HN 0.775 nan 8.270 nan 0.000 0.448 50 S N 2.587 118.323 115.700 0.061 0.000 2.548 50 S HA 0.443 4.913 4.470 -0.000 0.000 0.286 50 S C -1.058 173.568 174.600 0.044 0.000 1.098 50 S CA -0.501 57.738 58.200 0.064 0.000 0.930 50 S CB 1.447 64.686 63.200 0.066 0.000 1.070 50 S HN 0.895 nan 8.310 nan 0.000 0.480 51 D N -0.165 120.258 120.400 0.040 0.000 2.458 51 D HA -0.109 4.531 4.640 -0.000 0.000 0.173 51 D C 0.006 176.320 176.300 0.024 0.000 0.913 51 D CA 1.647 55.663 54.000 0.028 0.000 0.996 51 D CB -1.296 39.518 40.800 0.023 0.000 1.052 51 D HN 0.622 nan 8.370 nan 0.000 0.478 52 T N -0.359 114.212 114.554 0.028 0.000 3.327 52 T HA 0.573 4.923 4.350 -0.000 0.000 0.244 52 T C 0.900 175.616 174.700 0.028 0.000 1.074 52 T CA 0.071 62.185 62.100 0.023 0.000 1.156 52 T CB 0.855 69.735 68.868 0.020 0.000 1.087 52 T HN 0.534 nan 8.240 nan 0.000 0.575 53 G N 1.842 110.659 108.800 0.028 0.000 2.247 53 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.111 53 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.111 53 G C 0.505 175.431 174.900 0.044 0.000 1.045 53 G CA -0.378 44.740 45.100 0.031 0.000 0.715 53 G HN 0.373 nan 8.290 nan 0.000 0.485 54 R N -1.095 119.426 120.500 0.035 0.000 3.768 54 R HA -0.205 4.135 4.340 -0.000 0.000 0.222 54 R C 0.756 177.100 176.300 0.073 0.000 0.589 54 R CA 1.867 57.990 56.100 0.037 0.000 1.078 54 R CB -2.040 28.270 30.300 0.017 0.000 0.882 54 R HN 1.629 nan 8.270 nan 0.000 0.602 55 S N 0.579 116.350 115.700 0.118 0.000 2.733 55 S HA 0.616 5.086 4.470 -0.000 0.000 0.294 55 S C -0.899 173.935 174.600 0.391 0.000 1.149 55 S CA -0.509 57.825 58.200 0.224 0.000 1.034 55 S CB 1.302 64.651 63.200 0.249 0.000 1.015 55 S HN 0.274 nan 8.310 nan 0.000 0.486 56 V N 5.950 126.010 119.914 0.244 0.000 2.472 56 V HA 0.517 4.637 4.120 -0.000 0.000 0.290 56 V C -0.101 175.964 176.094 -0.048 0.000 1.037 56 V CA -0.842 61.552 62.300 0.156 0.000 0.908 56 V CB 1.624 33.483 31.823 0.061 0.000 0.985 56 V HN 0.797 nan 8.190 nan 0.000 0.454 57 L N 4.838 125.869 121.223 -0.320 0.000 2.280 57 L HA 0.585 4.924 4.340 -0.000 0.000 0.287 57 L C -0.420 176.240 176.870 -0.351 0.000 1.023 57 L CA 0.188 54.641 54.840 -0.644 0.000 0.819 57 L CB 1.552 42.690 42.059 -1.534 0.000 1.212 57 L HN 0.736 nan 8.230 nan 0.000 0.420 58 T N 4.430 118.844 114.554 -0.234 0.000 2.786 58 T HA 0.414 4.764 4.350 -0.000 0.000 0.283 58 T C -0.223 174.397 174.700 -0.134 0.000 0.992 58 T CA -0.337 61.674 62.100 -0.147 0.000 0.954 58 T CB 1.995 70.809 68.868 -0.090 0.000 0.934 58 T HN 0.321 nan 8.240 nan 0.000 0.440 59 V N 5.217 125.061 119.914 -0.117 0.000 2.370 59 V HA 0.503 4.623 4.120 -0.000 0.000 0.279 59 V C 0.170 176.224 176.094 -0.067 0.000 1.029 59 V CA -0.685 61.560 62.300 -0.093 0.000 0.870 59 V CB 1.101 32.871 31.823 -0.089 0.000 0.984 59 V HN 0.672 nan 8.190 nan 0.000 0.451 60 R N 3.534 124.000 120.500 -0.056 0.000 2.711 60 R HA 0.343 4.683 4.340 -0.000 0.000 0.284 60 R C 0.368 176.644 176.300 -0.041 0.000 0.968 60 R CA -0.931 55.143 56.100 -0.045 0.000 0.924 60 R CB 1.126 31.403 30.300 -0.038 0.000 1.162 60 R HN 0.856 nan 8.270 nan 0.000 0.465 61 N N 0.958 119.636 118.700 -0.038 0.000 2.698 61 N HA -0.260 4.479 4.740 -0.000 0.000 0.258 61 N C -0.700 174.786 175.510 -0.041 0.000 0.978 61 N CA 0.736 53.764 53.050 -0.036 0.000 0.777 61 N CB -0.416 38.054 38.487 -0.029 0.000 0.907 61 N HN 0.806 nan 8.380 nan 0.000 0.543 62 A N 0.241 123.031 122.820 -0.050 0.000 2.624 62 A HA 0.287 4.607 4.320 -0.000 0.000 0.231 62 A C 0.790 178.346 177.584 -0.046 0.000 1.034 62 A CA 1.029 53.035 52.037 -0.052 0.000 0.754 62 A CB 0.158 19.118 19.000 -0.066 0.000 0.953 62 A HN 0.712 nan 8.150 nan 0.000 0.509 63 S N 0.232 115.911 115.700 -0.034 0.000 2.677 63 S HA 0.536 5.006 4.470 -0.000 0.000 0.304 63 S C 0.801 175.393 174.600 -0.013 0.000 1.108 63 S CA -0.767 57.419 58.200 -0.024 0.000 0.944 63 S CB 0.648 63.837 63.200 -0.018 0.000 1.127 63 S HN 0.552 nan 8.310 nan 0.000 0.511 64 L N 2.464 123.687 121.223 -0.001 0.000 2.353 64 L HA 0.054 4.394 4.340 -0.000 0.000 0.220 64 L C 2.302 179.184 176.870 0.020 0.000 1.133 64 L CA 1.393 56.244 54.840 0.019 0.000 0.798 64 L CB -1.312 40.768 42.059 0.034 0.000 0.922 64 L HN 0.571 nan 8.230 nan 0.000 0.445 65 S N -0.511 115.193 115.700 0.008 0.000 2.481 65 S HA 0.015 4.485 4.470 -0.000 0.000 0.231 65 S C 2.172 176.774 174.600 0.004 0.000 0.996 65 S CA 0.712 58.917 58.200 0.008 0.000 0.942 65 S CB -0.134 63.067 63.200 0.001 0.000 0.768 65 S HN 0.490 nan 8.310 nan 0.000 0.520 66 A N 1.793 124.612 122.820 -0.003 0.000 1.929 66 A HA 0.434 4.754 4.320 -0.000 0.000 0.216 66 A C 1.359 178.945 177.584 0.003 0.000 1.176 66 A CA 0.770 52.801 52.037 -0.010 0.000 0.628 66 A CB -0.791 18.195 19.000 -0.022 0.000 0.816 66 A HN 0.514 nan 8.150 nan 0.000 0.444 67 A N -0.760 122.070 122.820 0.017 0.000 2.520 67 A HA 0.487 4.807 4.320 -0.000 0.000 0.235 67 A C 0.842 178.446 177.584 0.034 0.000 1.065 67 A CA 0.726 52.783 52.037 0.033 0.000 0.764 67 A CB -0.591 18.437 19.000 0.048 0.000 1.002 67 A HN 2.138 nan 8.150 nan 0.000 0.502 68 G N -0.175 108.650 108.800 0.040 0.000 2.351 68 G HA2 0.398 4.357 3.960 -0.000 0.000 0.353 68 G HA3 0.398 4.357 3.960 -0.000 0.000 0.353 68 G C -0.586 174.344 174.900 0.050 0.000 1.358 68 G CA -0.316 44.809 45.100 0.042 0.000 0.995 68 G HN 1.043 nan 8.290 nan 0.000 0.611 69 T N 2.104 116.690 114.554 0.054 0.000 2.817 69 T HA 0.614 4.963 4.350 -0.000 0.000 0.293 69 T C 0.214 174.972 174.700 0.097 0.000 0.964 69 T CA -0.261 61.880 62.100 0.067 0.000 1.085 69 T CB 0.705 69.604 68.868 0.053 0.000 0.921 69 T HN 0.524 nan 8.240 nan 0.000 0.502 70 R N 2.194 122.781 120.500 0.145 0.000 2.637 70 R HA 0.697 5.037 4.340 -0.000 0.000 0.291 70 R C -1.158 175.323 176.300 0.302 0.000 0.963 70 R CA -0.771 55.476 56.100 0.245 0.000 0.901 70 R CB 1.700 32.173 30.300 0.289 0.000 1.160 70 R HN 0.384 nan 8.270 nan 0.000 0.457 71 V N 1.383 121.477 119.914 0.301 0.000 2.588 71 V HA 0.318 4.438 4.120 -0.000 0.000 0.304 71 V C -0.401 175.701 176.094 0.013 0.000 1.042 71 V CA -0.975 61.418 62.300 0.156 0.000 0.877 71 V CB 2.289 34.157 31.823 0.075 0.000 0.996 71 V HN 0.864 nan 8.190 nan 0.000 0.425 72 c N 5.901 124.355 118.600 -0.244 0.000 2.281 72 c HA 0.803 5.373 4.570 -0.000 0.000 0.325 72 c C -0.120 173.817 174.090 -0.255 0.000 1.282 72 c CA -0.346 55.625 56.329 -0.598 0.000 1.640 72 c CB 0.428 42.280 42.510 -1.096 0.000 2.288 72 c HN 0.885 nan 8.230 nan 0.000 0.507 73 V N 6.925 126.723 119.914 -0.194 0.000 2.448 73 V HA 0.904 5.024 4.120 -0.000 0.000 0.295 73 V C 0.112 176.166 176.094 -0.068 0.000 1.025 73 V CA 0.328 62.580 62.300 -0.082 0.000 0.859 73 V CB 1.369 33.162 31.823 -0.050 0.000 0.988 73 V HN 1.129 nan 8.190 nan 0.000 0.431 74 G N 3.734 112.544 108.800 0.017 0.000 2.478 74 G HA2 0.549 4.509 3.960 -0.000 0.000 0.317 74 G HA3 0.549 4.509 3.960 -0.000 0.000 0.317 74 G C -0.804 174.176 174.900 0.133 0.000 1.259 74 G CA -0.393 44.748 45.100 0.070 0.000 0.933 74 G HN 1.020 nan 8.290 nan 0.000 0.478 75 S N 0.343 116.083 115.700 0.067 0.000 2.451 75 S HA 0.626 5.095 4.470 -0.000 0.000 0.301 75 S C -0.684 173.969 174.600 0.088 0.000 1.116 75 S CA -0.645 57.573 58.200 0.030 0.000 1.093 75 S CB 0.935 64.127 63.200 -0.014 0.000 1.017 75 S HN 1.083 nan 8.310 nan 0.000 0.482 76 c N 3.857 122.523 118.600 0.110 0.000 2.832 76 c HA 0.668 5.238 4.570 -0.000 0.000 0.383 76 c C 0.753 174.899 174.090 0.093 0.000 1.046 76 c CA 0.401 56.812 56.329 0.136 0.000 1.242 76 c CB -0.099 42.553 42.510 0.237 0.000 1.693 76 c HN 1.628 nan 8.230 nan 0.000 0.497 77 G N 4.145 112.975 108.800 0.050 0.000 2.338 77 G HA2 0.204 4.164 3.960 -0.000 0.000 0.296 77 G HA3 0.204 4.164 3.960 -0.000 0.000 0.296 77 G C 1.365 176.265 174.900 0.000 0.000 1.040 77 G CA 1.335 46.453 45.100 0.031 0.000 1.004 77 G HN 2.910 nan 8.290 nan 0.000 0.509 78 G N -1.635 107.152 108.800 -0.021 0.000 2.166 78 G HA2 -0.317 3.642 3.960 -0.000 0.000 0.260 78 G HA3 -0.317 3.642 3.960 -0.000 0.000 0.260 78 G C 0.495 175.339 174.900 -0.093 0.000 0.986 78 G CA 1.161 46.233 45.100 -0.046 0.000 0.683 78 G HN 0.945 nan 8.290 nan 0.000 0.527 79 R N 0.063 120.484 120.500 -0.132 0.000 2.637 79 R HA 0.694 5.034 4.340 -0.000 0.000 0.291 79 R C -0.219 175.754 176.300 -0.544 0.000 0.963 79 R CA 0.301 56.217 56.100 -0.307 0.000 0.901 79 R CB 1.801 31.952 30.300 -0.250 0.000 1.160 79 R HN 0.464 nan 8.270 nan 0.000 0.457 80 T N 0.403 114.519 114.554 -0.730 0.000 2.886 80 T HA 0.680 5.030 4.350 -0.000 0.000 0.292 80 T C -0.803 173.393 174.700 -0.841 0.000 1.012 80 T CA -0.576 61.114 62.100 -0.684 0.000 0.982 80 T CB 0.798 69.496 68.868 -0.285 0.000 1.018 80 T HN 0.288 nan 8.240 nan 0.000 0.451 81 F N 1.452 121.384 119.950 -0.030 0.000 2.618 81 F HA 0.823 5.350 4.527 -0.000 0.000 0.332 81 F C 0.209 175.987 175.800 -0.037 0.000 1.061 81 F CA -0.990 56.993 58.000 -0.028 0.000 0.974 81 F CB 1.762 40.746 39.000 -0.026 0.000 1.310 81 F HN 0.734 nan 8.300 nan 0.000 0.491 82 Q N 1.096 120.999 119.800 0.173 0.000 2.590 82 Q HA 0.320 4.660 4.340 -0.000 0.000 0.295 82 Q C -2.220 173.849 176.000 0.115 0.000 0.973 82 Q CA -0.620 55.233 55.803 0.083 0.000 0.768 82 Q CB 2.736 31.491 28.738 0.029 0.000 1.479 82 Q HN 0.935 nan 8.270 nan 0.000 0.419 83 H N 0.798 119.846 119.070 -0.036 0.000 3.083 83 H HA 0.398 4.954 4.556 -0.000 0.000 0.339 83 H C -1.659 173.668 175.328 -0.002 0.000 1.020 83 H CA -0.014 56.023 56.048 -0.019 0.000 1.360 83 H CB 1.849 31.589 29.762 -0.037 0.000 1.811 83 H HN 0.635 nan 8.280 nan 0.000 0.493 84 T N 4.815 119.147 114.554 -0.370 0.000 2.794 84 T HA 0.390 4.740 4.350 -0.000 0.000 0.280 84 T C -0.663 173.896 174.700 -0.235 0.000 0.987 84 T CA -0.495 61.501 62.100 -0.175 0.000 0.993 84 T CB 1.337 70.146 68.868 -0.099 0.000 0.939 84 T HN 0.346 nan 8.240 nan 0.000 0.449 85 V N 4.128 124.060 119.914 0.031 0.000 2.709 85 V HA 0.480 4.600 4.120 -0.000 0.000 0.308 85 V C -1.316 174.841 176.094 0.106 0.000 1.062 85 V CA -0.738 61.623 62.300 0.102 0.000 0.901 85 V CB 2.214 34.216 31.823 0.298 0.000 1.003 85 V HN 0.877 nan 8.190 nan 0.000 0.425 86 Q N 5.649 125.494 119.800 0.076 0.000 2.303 86 Q HA 0.501 4.841 4.340 -0.000 0.000 0.257 86 Q C -0.992 175.051 176.000 0.071 0.000 0.941 86 Q CA -0.469 55.374 55.803 0.066 0.000 0.931 86 Q CB 2.027 30.794 28.738 0.048 0.000 1.215 86 Q HN 0.600 nan 8.270 nan 0.000 0.437 87 L N 4.149 125.411 121.223 0.064 0.000 2.290 87 L HA 0.355 4.694 4.340 -0.000 0.000 0.284 87 L C -0.462 176.447 176.870 0.064 0.000 1.078 87 L CA -0.378 54.496 54.840 0.056 0.000 0.815 87 L CB 0.759 42.837 42.059 0.031 0.000 1.162 87 L HN 0.503 nan 8.230 nan 0.000 0.435 88 L N 5.436 126.710 121.223 0.086 0.000 2.295 88 L HA 0.424 4.764 4.340 -0.000 0.000 0.281 88 L C -0.624 176.337 176.870 0.151 0.000 1.018 88 L CA -0.514 54.394 54.840 0.113 0.000 0.841 88 L CB 1.533 43.664 42.059 0.120 0.000 1.218 88 L HN 0.262 nan 8.230 nan 0.000 0.424 89 V N 5.396 125.375 119.914 0.108 0.000 2.465 89 V HA 0.380 4.500 4.120 -0.000 0.000 0.279 89 V C -0.454 175.719 176.094 0.130 0.000 1.045 89 V CA -0.355 61.981 62.300 0.059 0.000 0.938 89 V CB 0.848 32.676 31.823 0.009 0.000 0.986 89 V HN 0.697 nan 8.190 nan 0.000 0.467 90 Y N 2.292 122.629 120.300 0.061 0.000 2.609 90 Y HA 0.922 5.472 4.550 -0.000 0.000 0.342 90 Y C -0.451 175.509 175.900 0.101 0.000 1.058 90 Y CA -1.620 56.530 58.100 0.083 0.000 1.055 90 Y CB 1.973 40.484 38.460 0.085 0.000 1.292 90 Y HN 0.673 nan 8.280 nan 0.000 0.476 91 A N 2.757 125.751 122.820 0.289 0.000 2.375 91 A HA 0.581 4.901 4.320 -0.000 0.000 0.291 91 A C -1.975 175.829 177.584 0.367 0.000 1.160 91 A CA -0.489 51.680 52.037 0.219 0.000 0.747 91 A CB 0.230 19.306 19.000 0.127 0.000 1.170 91 A HN 0.686 nan 8.150 nan 0.000 0.458 92 F N 5.120 125.228 119.950 0.262 0.000 2.429 92 F HA 0.508 5.035 4.527 -0.000 0.000 0.348 92 F C -1.729 174.169 175.800 0.163 0.000 1.109 92 F CA -2.066 56.059 58.000 0.208 0.000 1.232 92 F CB 0.882 40.005 39.000 0.206 0.000 1.157 92 F HN 0.397 nan 8.300 nan 0.000 0.564 93 P HA -0.029 nan 4.420 nan 0.000 0.264 93 P C -0.574 176.693 177.300 -0.055 0.000 1.183 93 P CA 0.228 63.178 63.100 -0.250 0.000 0.763 93 P CB 0.252 31.721 31.700 -0.384 0.000 0.807 94 N N 1.552 120.297 118.700 0.075 0.000 2.353 94 N HA -0.018 4.722 4.740 -0.000 0.000 0.185 94 N C 0.325 175.931 175.510 0.159 0.000 1.098 94 N CA -0.326 52.804 53.050 0.133 0.000 0.872 94 N CB 0.425 38.971 38.487 0.098 0.000 0.970 94 N HN 0.433 nan 8.380 nan 0.000 0.467 95 Q N 0.143 120.032 119.800 0.149 0.000 2.472 95 Q HA 0.469 4.809 4.340 -0.000 0.000 0.281 95 Q C -2.310 173.776 176.000 0.144 0.000 0.997 95 Q CA -0.779 55.113 55.803 0.148 0.000 0.828 95 Q CB 2.250 30.993 28.738 0.009 0.000 1.443 95 Q HN 0.115 nan 8.270 nan 0.000 0.390 96 L N 0.792 122.019 121.223 0.006 0.000 2.385 96 L HA 0.620 4.959 4.340 -0.000 0.000 0.273 96 L C -0.937 175.995 176.870 0.103 0.000 0.990 96 L CA -0.011 54.791 54.840 -0.062 0.000 0.821 96 L CB 2.511 44.317 42.059 -0.422 0.000 1.279 96 L HN 0.576 nan 8.230 nan 0.000 0.412 97 T N 3.020 117.676 114.554 0.170 0.000 2.792 97 T HA 0.653 5.003 4.350 -0.000 0.000 0.280 97 T C -0.996 173.767 174.700 0.105 0.000 0.990 97 T CA -0.316 61.889 62.100 0.176 0.000 0.960 97 T CB 1.096 70.161 68.868 0.328 0.000 0.939 97 T HN 0.221 nan 8.240 nan 0.000 0.439 98 V N 3.888 123.852 119.914 0.084 0.000 2.417 98 V HA 0.557 4.677 4.120 -0.000 0.000 0.291 98 V C -0.062 176.063 176.094 0.052 0.000 1.024 98 V CA -0.704 61.641 62.300 0.073 0.000 0.861 98 V CB 1.790 33.651 31.823 0.064 0.000 0.985 98 V HN 0.904 nan 8.190 nan 0.000 0.436 99 S N 6.645 122.374 115.700 0.049 0.000 2.596 99 S HA 0.579 5.049 4.470 -0.000 0.000 0.318 99 S C -2.644 171.976 174.600 0.032 0.000 1.097 99 S CA -1.057 57.163 58.200 0.032 0.000 1.080 99 S CB 1.881 65.095 63.200 0.023 0.000 0.991 99 S HN 0.578 nan 8.310 nan 0.000 0.471 100 P HA 0.290 nan 4.420 nan 0.000 0.274 100 P C 0.352 177.656 177.300 0.007 0.000 1.237 100 P CA -0.468 62.638 63.100 0.009 0.000 0.793 100 P CB 0.540 32.239 31.700 -0.002 0.000 0.977 101 A N 1.124 123.946 122.820 0.004 0.000 2.067 101 A HA 0.280 4.600 4.320 -0.000 0.000 0.219 101 A C 0.992 178.568 177.584 -0.015 0.000 1.158 101 A CA 1.742 53.781 52.037 0.003 0.000 0.661 101 A CB -0.811 18.192 19.000 0.005 0.000 0.801 101 A HN 0.685 nan 8.150 nan 0.000 0.452 102 A N -1.386 121.419 122.820 -0.025 0.000 2.572 102 A HA 0.668 4.988 4.320 -0.000 0.000 0.295 102 A C -1.110 176.444 177.584 -0.050 0.000 1.072 102 A CA -0.483 51.526 52.037 -0.046 0.000 0.691 102 A CB 0.851 19.821 19.000 -0.051 0.000 1.291 102 A HN 0.216 nan 8.150 nan 0.000 0.404 103 L N 2.331 123.513 121.223 -0.069 0.000 2.295 103 L HA 0.413 4.753 4.340 -0.000 0.000 0.281 103 L C -0.019 176.805 176.870 -0.076 0.000 1.018 103 L CA -0.829 53.973 54.840 -0.062 0.000 0.841 103 L CB 1.400 43.422 42.059 -0.062 0.000 1.218 103 L HN 0.640 nan 8.230 nan 0.000 0.424 104 V N 6.210 126.086 119.914 -0.065 0.000 2.572 104 V HA 0.202 4.322 4.120 -0.000 0.000 0.291 104 V C -1.497 174.566 176.094 -0.051 0.000 1.039 104 V CA -1.034 61.224 62.300 -0.069 0.000 1.055 104 V CB 1.348 33.140 31.823 -0.052 0.000 0.969 104 V HN 0.562 nan 8.190 nan 0.000 0.482 105 P HA -0.041 nan 4.420 nan 0.000 0.235 105 P C 1.364 178.651 177.300 -0.022 0.000 1.166 105 P CA 1.331 64.411 63.100 -0.032 0.000 0.760 105 P CB -0.446 31.240 31.700 -0.024 0.000 0.815 106 G N 1.785 110.571 108.800 -0.023 0.000 2.955 106 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.210 106 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.210 106 G C 0.898 175.793 174.900 -0.010 0.000 1.364 106 G CA 2.003 47.094 45.100 -0.015 0.000 0.788 106 G HN 0.394 nan 8.290 nan 0.000 0.715 107 D N -2.937 117.459 120.400 -0.007 0.000 1.422 107 D HA -0.063 4.577 4.640 -0.000 0.000 0.858 107 D C -1.140 175.164 176.300 0.007 0.000 0.332 107 D CA 0.358 54.358 54.000 -0.001 0.000 1.358 107 D CB -1.451 39.349 40.800 0.001 0.000 1.120 107 D HN 0.341 nan 8.370 nan 0.000 0.376 108 P HA -0.135 nan 4.420 nan 0.000 0.230 108 P C 0.461 177.779 177.300 0.029 0.000 0.895 108 P CA 2.319 65.428 63.100 0.015 0.000 1.085 108 P CB -0.079 31.627 31.700 0.010 0.000 0.664 109 E N -2.804 117.418 120.200 0.036 0.000 2.415 109 E HA 0.702 5.052 4.350 -0.000 0.000 0.255 109 E C -1.522 175.122 176.600 0.074 0.000 0.936 109 E CA -1.119 55.321 56.400 0.067 0.000 0.876 109 E CB 1.374 31.113 29.700 0.065 0.000 1.696 109 E HN 0.043 nan 8.360 nan 0.000 0.435 110 V N -0.765 119.226 119.914 0.128 0.000 3.077 110 V HA 0.730 4.850 4.120 -0.000 0.000 0.299 110 V C -1.734 174.478 176.094 0.197 0.000 1.276 110 V CA -0.042 62.339 62.300 0.135 0.000 0.993 110 V CB 1.877 33.772 31.823 0.119 0.000 1.076 110 V HN 1.001 nan 8.190 nan 0.000 0.434 111 A N 3.675 126.572 122.820 0.129 0.000 2.380 111 A HA 0.898 5.218 4.320 -0.000 0.000 0.315 111 A C -0.946 176.706 177.584 0.113 0.000 1.101 111 A CA -0.332 51.748 52.037 0.072 0.000 0.771 111 A CB 1.768 20.756 19.000 -0.019 0.000 1.287 111 A HN 1.530 nan 8.150 nan 0.000 0.436 112 c N 1.475 120.112 118.600 0.060 0.000 2.432 112 c HA 0.808 5.377 4.570 -0.000 0.000 0.334 112 c C -0.075 173.988 174.090 -0.044 0.000 1.155 112 c CA 0.244 56.646 56.329 0.121 0.000 1.335 112 c CB 0.293 43.042 42.510 0.398 0.000 1.964 112 c HN 1.167 nan 8.230 nan 0.000 0.444 113 T N 3.980 118.517 114.554 -0.028 0.000 2.807 113 T HA 0.767 5.117 4.350 -0.000 0.000 0.279 113 T C -0.251 174.345 174.700 -0.173 0.000 0.993 113 T CA -0.080 61.934 62.100 -0.143 0.000 0.970 113 T CB 1.345 70.085 68.868 -0.214 0.000 0.950 113 T HN 1.350 nan 8.240 nan 0.000 0.441 114 A N 4.530 127.302 122.820 -0.078 0.000 2.290 114 A HA 0.636 4.956 4.320 -0.000 0.000 0.310 114 A C -0.082 177.335 177.584 -0.278 0.000 1.202 114 A CA -0.718 51.246 52.037 -0.121 0.000 0.837 114 A CB 0.351 19.351 19.000 0.000 0.000 1.139 114 A HN 0.978 nan 8.150 nan 0.000 0.509 115 H N 1.151 120.212 119.070 -0.016 0.000 2.472 115 H HA 0.287 4.843 4.556 -0.000 0.000 0.335 115 H C -0.442 174.890 175.328 0.007 0.000 1.136 115 H CA -0.362 55.689 56.048 0.005 0.000 1.264 115 H CB 0.908 30.671 29.762 0.001 0.000 1.486 115 H HN 0.790 nan 8.280 nan 0.000 0.517 116 K N 0.689 121.173 120.400 0.140 0.000 4.856 116 K HA -0.149 4.171 4.320 -0.000 0.000 0.306 116 K C -1.002 175.659 176.600 0.101 0.000 0.895 116 K CA 0.187 56.535 56.287 0.103 0.000 0.963 116 K CB -1.164 31.388 32.500 0.087 0.000 1.737 116 K HN 0.369 nan 8.250 nan 0.000 0.424 117 V N -1.198 118.798 119.914 0.137 0.000 2.960 117 V HA 0.881 5.001 4.120 -0.000 0.000 0.315 117 V C 0.288 176.523 176.094 0.235 0.000 1.087 117 V CA -0.811 61.578 62.300 0.148 0.000 0.982 117 V CB 2.527 34.403 31.823 0.090 0.000 1.039 117 V HN 0.365 nan 8.190 nan 0.000 0.437 118 T N 3.064 117.745 114.554 0.212 0.000 3.841 118 T HA 0.392 4.742 4.350 -0.000 0.000 0.428 118 T C -3.094 171.740 174.700 0.223 0.000 1.447 118 T CA -0.379 61.851 62.100 0.217 0.000 1.135 118 T CB 2.289 71.304 68.868 0.245 0.000 1.389 118 T HN 0.644 nan 8.240 nan 0.000 0.461 119 P HA 0.384 nan 4.420 nan 0.000 0.276 119 P C 0.713 178.030 177.300 0.028 0.000 1.261 119 P CA -0.459 62.686 63.100 0.075 0.000 0.800 119 P CB 0.622 32.352 31.700 0.050 0.000 1.066 120 V N -3.572 116.303 119.914 -0.065 0.000 3.528 120 V HA 0.171 4.291 4.120 -0.000 0.000 0.294 120 V C 0.419 176.471 176.094 -0.069 0.000 1.404 120 V CA -0.001 62.249 62.300 -0.085 0.000 1.065 120 V CB -0.744 30.938 31.823 -0.234 0.000 0.904 120 V HN 0.489 nan 8.190 nan 0.000 0.435 121 D N 1.126 121.490 120.400 -0.060 0.000 2.313 121 D HA 0.312 4.952 4.640 -0.000 0.000 0.247 121 D C -2.630 173.665 176.300 -0.009 0.000 1.094 121 D CA -1.509 52.465 54.000 -0.043 0.000 0.925 121 D CB 1.519 42.293 40.800 -0.043 0.000 1.188 121 D HN 0.152 nan 8.370 nan 0.000 0.430 122 P HA 0.073 nan 4.420 nan 0.000 0.274 122 P C 0.001 177.306 177.300 0.008 0.000 1.264 122 P CA -0.077 63.032 63.100 0.015 0.000 0.795 122 P CB 0.230 31.936 31.700 0.012 0.000 1.064 123 N N -2.502 116.205 118.700 0.012 0.000 2.951 123 N HA -0.263 4.477 4.740 -0.000 0.000 0.213 123 N C 0.448 175.958 175.510 -0.000 0.000 0.877 123 N CA 1.005 54.058 53.050 0.005 0.000 1.042 123 N CB -1.531 36.957 38.487 0.001 0.000 1.005 123 N HN 0.492 nan 8.380 nan 0.000 0.604 124 A N -0.309 122.513 122.820 0.003 0.000 2.606 124 A HA 0.478 4.798 4.320 -0.000 0.000 0.230 124 A C -0.087 177.503 177.584 0.010 0.000 1.279 124 A CA -0.059 51.976 52.037 -0.003 0.000 1.010 124 A CB 1.184 20.183 19.000 -0.003 0.000 1.271 124 A HN 0.124 nan 8.150 nan 0.000 0.584 125 L N 1.703 122.937 121.223 0.019 0.000 2.596 125 L HA 0.510 4.850 4.340 -0.000 0.000 0.265 125 L C -1.545 175.345 176.870 0.033 0.000 0.962 125 L CA -0.019 54.831 54.840 0.016 0.000 0.891 125 L CB 1.956 44.035 42.059 0.034 0.000 1.248 125 L HN 0.236 nan 8.230 nan 0.000 0.410 126 S N 3.283 118.977 115.700 -0.011 0.000 2.599 126 S HA 0.776 5.246 4.470 -0.000 0.000 0.294 126 S C -0.952 173.633 174.600 -0.025 0.000 1.094 126 S CA -0.611 57.635 58.200 0.077 0.000 0.931 126 S CB 2.458 65.710 63.200 0.086 0.000 1.093 126 S HN 0.351 nan 8.310 nan 0.000 0.488 127 F N 0.608 120.640 119.950 0.137 0.000 2.561 127 F HA 0.762 5.289 4.527 -0.000 0.000 0.321 127 F C 0.573 176.593 175.800 0.365 0.000 1.065 127 F CA -0.414 57.739 58.000 0.255 0.000 0.934 127 F CB 2.362 41.512 39.000 0.250 0.000 1.215 127 F HN 0.543 nan 8.300 nan 0.000 0.471 128 S N 1.944 117.959 115.700 0.525 0.000 2.540 128 S HA 0.563 5.033 4.470 -0.000 0.000 0.275 128 S C -1.627 172.961 174.600 -0.020 0.000 1.123 128 S CA -0.626 57.743 58.200 0.282 0.000 0.907 128 S CB 1.334 64.619 63.200 0.141 0.000 1.081 128 S HN 0.536 nan 8.310 nan 0.000 0.476 129 L N 4.977 125.986 121.223 -0.357 0.000 2.280 129 L HA 0.581 4.921 4.340 -0.000 0.000 0.287 129 L C -1.368 175.352 176.870 -0.250 0.000 1.023 129 L CA -0.527 53.928 54.840 -0.642 0.000 0.819 129 L CB 0.703 42.032 42.059 -1.216 0.000 1.212 129 L HN 0.580 nan 8.230 nan 0.000 0.420 130 L N 4.839 126.010 121.223 -0.088 0.000 2.330 130 L HA 0.595 4.935 4.340 -0.000 0.000 0.271 130 L C -0.397 176.535 176.870 0.105 0.000 1.013 130 L CA -0.816 54.038 54.840 0.024 0.000 0.816 130 L CB 2.246 44.347 42.059 0.070 0.000 1.287 130 L HN 0.302 nan 8.230 nan 0.000 0.435 131 V N 2.424 122.387 119.914 0.081 0.000 2.409 131 V HA 0.805 4.924 4.120 -0.000 0.000 0.290 131 V C 0.406 176.563 176.094 0.106 0.000 1.017 131 V CA 0.647 63.011 62.300 0.106 0.000 0.841 131 V CB 0.510 32.352 31.823 0.033 0.000 1.003 131 V HN 1.008 nan 8.190 nan 0.000 0.426 132 G N 5.848 114.752 108.800 0.173 0.000 2.556 132 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.283 132 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.283 132 G C 0.832 175.699 174.900 -0.055 0.000 1.177 132 G CA 0.173 45.304 45.100 0.051 0.000 0.978 132 G HN 2.065 nan 8.290 nan 0.000 0.554 133 G N -0.279 108.490 108.800 -0.051 0.000 3.605 133 G HA2 0.516 4.476 3.960 -0.000 0.000 0.277 133 G HA3 0.516 4.476 3.960 -0.000 0.000 0.277 133 G C 0.263 175.141 174.900 -0.036 0.000 1.093 133 G CA 0.851 45.908 45.100 -0.071 0.000 0.821 133 G HN 0.621 nan 8.290 nan 0.000 0.532 134 Q N 0.294 120.085 119.800 -0.015 0.000 2.451 134 Q HA 0.307 4.647 4.340 -0.000 0.000 0.281 134 Q C -0.834 175.164 176.000 -0.004 0.000 1.099 134 Q CA -0.671 55.128 55.803 -0.007 0.000 0.806 134 Q CB 1.829 30.565 28.738 -0.003 0.000 1.419 134 Q HN 0.335 nan 8.270 nan 0.000 0.427 135 E N 1.026 121.224 120.200 -0.004 0.000 2.376 135 E HA 0.055 4.404 4.350 -0.000 0.000 0.266 135 E C -0.275 176.310 176.600 -0.025 0.000 1.009 135 E CA -0.337 56.054 56.400 -0.015 0.000 0.902 135 E CB 0.569 30.274 29.700 0.009 0.000 0.972 135 E HN 0.204 nan 8.360 nan 0.000 0.439 136 L N 4.154 125.339 121.223 -0.063 0.000 2.562 136 L HA -0.034 4.306 4.340 -0.000 0.000 0.271 136 L C -0.034 176.817 176.870 -0.033 0.000 1.167 136 L CA 0.663 55.467 54.840 -0.059 0.000 0.917 136 L CB 0.003 41.995 42.059 -0.112 0.000 1.187 136 L HN 0.417 nan 8.230 nan 0.000 0.482 137 E N 4.507 124.701 120.200 -0.010 0.000 2.344 137 E HA 0.394 4.744 4.350 -0.000 0.000 0.270 137 E C 0.944 177.550 176.600 0.011 0.000 1.021 137 E CA 0.562 56.966 56.400 0.007 0.000 0.887 137 E CB 0.444 30.149 29.700 0.008 0.000 0.997 137 E HN 0.921 nan 8.360 nan 0.000 0.429 138 G N 2.062 110.877 108.800 0.026 0.000 2.176 138 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.232 138 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.232 138 G C 0.218 175.149 174.900 0.051 0.000 0.986 138 G CA -0.145 44.975 45.100 0.033 0.000 0.643 138 G HN 0.745 nan 8.290 nan 0.000 0.522 139 A N 0.060 122.917 122.820 0.063 0.000 2.328 139 A HA 0.792 5.112 4.320 -0.000 0.000 0.284 139 A C 0.670 178.396 177.584 0.238 0.000 1.160 139 A CA 0.455 52.568 52.037 0.126 0.000 0.818 139 A CB 0.733 19.737 19.000 0.007 0.000 1.087 139 A HN 0.460 nan 8.150 nan 0.000 0.504 140 Q N 0.457 120.411 119.800 0.257 0.000 3.038 140 Q HA 0.692 5.032 4.340 -0.000 0.000 0.231 140 Q C 0.197 176.283 176.000 0.143 0.000 1.160 140 Q CA 0.363 56.270 55.803 0.172 0.000 0.391 140 Q CB 0.589 29.377 28.738 0.083 0.000 5.612 140 Q HN 1.209 nan 8.270 nan 0.000 0.328 141 A N -0.955 121.838 122.820 -0.045 0.000 2.343 141 A HA 0.541 4.860 4.320 -0.000 0.000 0.296 141 A C -2.135 175.307 177.584 -0.237 0.000 1.020 141 A CA -0.412 51.465 52.037 -0.267 0.000 0.579 141 A CB 0.544 19.415 19.000 -0.215 0.000 1.441 141 A HN 0.587 nan 8.150 nan 0.000 0.552 142 L N -0.923 120.112 121.223 -0.313 0.000 5.372 142 L HA 0.512 4.852 4.340 -0.000 0.000 0.240 142 L C -0.403 176.285 176.870 -0.302 0.000 1.177 142 L CA 0.925 55.622 54.840 -0.238 0.000 1.049 142 L CB -0.052 41.899 42.059 -0.179 0.000 1.676 142 L HN 2.016 nan 8.230 nan 0.000 0.467 143 G N 4.711 113.350 108.800 -0.268 0.000 2.415 143 G HA2 0.743 4.703 3.960 -0.000 0.000 0.317 143 G HA3 0.743 4.703 3.960 -0.000 0.000 0.317 143 G C -2.804 171.971 174.900 -0.209 0.000 1.152 143 G CA -1.005 43.915 45.100 -0.299 0.000 0.956 143 G HN 0.412 nan 8.290 nan 0.000 0.458 144 P HA 0.397 nan 4.420 nan 0.000 0.296 144 P C -0.638 176.596 177.300 -0.110 0.000 1.306 144 P CA -0.530 62.488 63.100 -0.136 0.000 0.818 144 P CB 2.294 33.922 31.700 -0.120 0.000 0.969 145 E N 1.179 121.334 120.200 -0.076 0.000 2.242 145 E HA 0.546 4.896 4.350 -0.000 0.000 0.275 145 E C -0.446 176.175 176.600 0.034 0.000 1.002 145 E CA -0.884 55.491 56.400 -0.043 0.000 0.841 145 E CB 1.299 30.930 29.700 -0.114 0.000 1.109 145 E HN 0.147 nan 8.360 nan 0.000 0.394 146 V N 1.295 121.288 119.914 0.132 0.000 3.049 146 V HA 0.277 4.397 4.120 -0.000 0.000 0.309 146 V C -0.767 175.504 176.094 0.296 0.000 1.148 146 V CA -1.203 61.193 62.300 0.160 0.000 0.990 146 V CB 1.841 33.704 31.823 0.066 0.000 1.039 146 V HN 0.607 nan 8.190 nan 0.000 0.430 147 Q N 1.589 121.487 119.800 0.164 0.000 2.245 147 Q HA 0.635 4.975 4.340 -0.000 0.000 0.256 147 Q C -1.104 174.843 176.000 -0.088 0.000 0.942 147 Q CA -0.650 55.107 55.803 -0.076 0.000 0.896 147 Q CB 2.380 31.047 28.738 -0.118 0.000 1.272 147 Q HN 0.784 nan 8.270 nan 0.000 0.442 148 E N 1.333 121.442 120.200 -0.153 0.000 2.199 148 E HA 0.329 4.679 4.350 -0.000 0.000 0.269 148 E C -1.159 175.388 176.600 -0.090 0.000 0.899 148 E CA -0.616 55.738 56.400 -0.077 0.000 0.772 148 E CB 2.070 31.750 29.700 -0.033 0.000 1.155 148 E HN 0.448 nan 8.360 nan 0.000 0.408 149 E N 2.700 122.867 120.200 -0.055 0.000 2.129 149 E HA 0.220 4.570 4.350 -0.000 0.000 0.268 149 E C -1.200 175.379 176.600 -0.035 0.000 0.900 149 E CA -0.260 56.109 56.400 -0.051 0.000 0.755 149 E CB 1.093 30.769 29.700 -0.041 0.000 1.117 149 E HN 0.546 nan 8.360 nan 0.000 0.410 150 E N 3.640 123.819 120.200 -0.036 0.000 2.433 150 E HA 0.377 4.727 4.350 -0.000 0.000 0.278 150 E C -1.396 175.190 176.600 -0.024 0.000 0.976 150 E CA -0.550 55.834 56.400 -0.026 0.000 0.793 150 E CB 1.616 31.303 29.700 -0.021 0.000 1.311 150 E HN 0.415 nan 8.360 nan 0.000 0.460 151 E N 1.189 121.377 120.200 -0.019 0.000 2.482 151 E HA 0.037 4.387 4.350 -0.000 0.000 0.231 151 E C -1.807 174.785 176.600 -0.013 0.000 1.175 151 E CA 0.004 56.394 56.400 -0.017 0.000 0.512 151 E CB 0.430 30.119 29.700 -0.018 0.000 1.001 151 E HN 0.433 nan 8.360 nan 0.000 0.424 152 E N 2.205 122.398 120.200 -0.012 0.000 2.231 152 E HA 0.388 4.738 4.350 -0.000 0.000 0.277 152 E C -2.151 174.444 176.600 -0.009 0.000 0.999 152 E CA -2.082 54.312 56.400 -0.010 0.000 0.827 152 E CB 0.803 30.497 29.700 -0.010 0.000 1.101 152 E HN 0.128 nan 8.360 nan 0.000 0.393 153 P HA -0.167 nan 4.420 nan 0.000 0.265 153 P C -0.546 176.750 177.300 -0.007 0.000 1.167 153 P CA 0.590 63.686 63.100 -0.007 0.000 0.760 153 P CB 0.334 32.030 31.700 -0.006 0.000 0.783 154 Q N -0.146 119.650 119.800 -0.006 0.000 2.481 154 Q HA -0.179 4.161 4.340 -0.000 0.000 0.283 154 Q C 0.622 176.618 176.000 -0.006 0.000 1.292 154 Q CA 1.040 56.840 55.803 -0.006 0.000 0.819 154 Q CB -1.810 26.925 28.738 -0.005 0.000 1.202 154 Q HN 0.945 nan 8.270 nan 0.000 0.446 155 G N -1.307 107.489 108.800 -0.007 0.000 3.791 155 G HA2 0.067 4.027 3.960 -0.000 0.000 0.117 155 G HA3 0.067 4.027 3.960 -0.000 0.000 0.117 155 G C -0.574 174.321 174.900 -0.008 0.000 1.177 155 G CA 0.251 45.347 45.100 -0.007 0.000 1.242 155 G HN 0.171 nan 8.290 nan 0.000 0.502 156 D N 0.433 120.827 120.400 -0.009 0.000 2.727 156 D HA 0.590 5.230 4.640 -0.000 0.000 0.264 156 D C -0.746 175.547 176.300 -0.013 0.000 1.101 156 D CA -0.225 53.769 54.000 -0.011 0.000 1.122 156 D CB 2.072 42.866 40.800 -0.011 0.000 1.390 156 D HN 0.542 nan 8.370 nan 0.000 0.606 157 E N 0.440 120.631 120.200 -0.014 0.000 2.343 157 E HA 0.620 4.970 4.350 -0.000 0.000 0.278 157 E C -1.466 175.121 176.600 -0.021 0.000 0.910 157 E CA -0.588 55.802 56.400 -0.017 0.000 0.757 157 E CB 2.712 32.402 29.700 -0.016 0.000 1.218 157 E HN 0.361 nan 8.360 nan 0.000 0.435 158 D N -0.386 119.997 120.400 -0.027 0.000 3.361 158 D HA 0.126 4.766 4.640 -0.000 0.000 0.316 158 D C -2.027 174.240 176.300 -0.054 0.000 1.080 158 D CA -0.390 53.588 54.000 -0.037 0.000 0.696 158 D CB 0.568 41.349 40.800 -0.032 0.000 1.440 158 D HN 0.346 nan 8.370 nan 0.000 0.522 159 V N 1.162 121.030 119.914 -0.077 0.000 2.760 159 V HA 0.784 4.904 4.120 -0.000 0.000 0.309 159 V C -0.362 175.617 176.094 -0.193 0.000 1.077 159 V CA -0.414 61.806 62.300 -0.133 0.000 0.910 159 V CB 1.640 33.369 31.823 -0.157 0.000 1.008 159 V HN 0.504 nan 8.190 nan 0.000 0.424 160 L N 2.594 123.666 121.223 -0.251 0.000 2.532 160 L HA 0.728 5.068 4.340 -0.000 0.000 0.245 160 L C -1.484 175.069 176.870 -0.527 0.000 1.319 160 L CA -0.558 54.113 54.840 -0.281 0.000 1.365 160 L CB 1.751 43.788 42.059 -0.037 0.000 1.736 160 L HN 0.449 nan 8.230 nan 0.000 0.517 161 F N -0.592 119.373 119.950 0.024 0.000 2.593 161 F HA 0.621 5.148 4.527 -0.000 0.000 0.320 161 F C -0.337 175.464 175.800 0.002 0.000 1.060 161 F CA -0.603 57.405 58.000 0.013 0.000 0.940 161 F CB 1.804 40.811 39.000 0.012 0.000 1.268 161 F HN 0.105 nan 8.300 nan 0.000 0.475 162 R N 1.846 122.462 120.500 0.193 0.000 2.371 162 R HA 0.705 5.045 4.340 -0.000 0.000 0.312 162 R C -2.205 174.104 176.300 0.014 0.000 0.980 162 R CA -0.366 55.758 56.100 0.040 0.000 0.867 162 R CB 1.147 31.449 30.300 0.004 0.000 1.163 162 R HN 0.568 nan 8.270 nan 0.000 0.492 163 V N 3.881 123.791 119.914 -0.006 0.000 2.427 163 V HA 0.432 4.552 4.120 -0.000 0.000 0.286 163 V C 0.020 176.019 176.094 -0.159 0.000 1.034 163 V CA -0.454 61.824 62.300 -0.036 0.000 0.893 163 V CB 1.831 33.694 31.823 0.066 0.000 0.982 163 V HN 0.788 nan 8.190 nan 0.000 0.452 164 T N 3.939 118.333 114.554 -0.267 0.000 2.885 164 T HA 0.607 4.957 4.350 -0.000 0.000 0.285 164 T C -0.773 173.557 174.700 -0.616 0.000 1.019 164 T CA -0.486 61.380 62.100 -0.390 0.000 1.010 164 T CB 1.911 70.631 68.868 -0.246 0.000 1.022 164 T HN 0.795 nan 8.240 nan 0.000 0.466 165 E N 1.598 121.302 120.200 -0.828 0.000 2.246 165 E HA 0.480 4.830 4.350 -0.000 0.000 0.266 165 E C -1.023 175.072 176.600 -0.841 0.000 0.880 165 E CA -0.736 55.059 56.400 -1.008 0.000 0.762 165 E CB 0.965 29.722 29.700 -1.572 0.000 1.180 165 E HN 0.467 nan 8.360 nan 0.000 0.416 166 R N 3.090 123.172 120.500 -0.696 0.000 2.720 166 R HA 0.610 4.950 4.340 -0.000 0.000 0.272 166 R C -0.717 175.303 176.300 -0.467 0.000 0.991 166 R CA -0.780 55.080 56.100 -0.400 0.000 1.010 166 R CB 1.531 31.700 30.300 -0.217 0.000 1.141 166 R HN 0.449 nan 8.270 nan 0.000 0.494 167 W N 1.311 122.579 121.300 -0.054 0.000 2.968 167 W HA 0.361 5.021 4.660 -0.000 0.000 0.337 167 W C -0.296 176.209 176.519 -0.024 0.000 1.060 167 W CA -0.718 56.608 57.345 -0.031 0.000 1.240 167 W CB 1.732 31.182 29.460 -0.016 0.000 1.370 167 W HN 0.327 nan 8.180 nan 0.000 0.459 168 R N 2.598 123.211 120.500 0.187 0.000 2.267 168 R HA 0.392 4.732 4.340 -0.000 0.000 0.319 168 R C -0.132 176.238 176.300 0.117 0.000 1.067 168 R CA -0.432 55.733 56.100 0.109 0.000 0.936 168 R CB 0.784 31.122 30.300 0.064 0.000 1.006 168 R HN 0.389 nan 8.270 nan 0.000 0.452 169 L N 6.686 127.958 121.223 0.082 0.000 2.349 169 L HA 0.317 4.657 4.340 -0.000 0.000 0.275 169 L C -1.527 175.361 176.870 0.031 0.000 1.115 169 L CA -1.573 53.297 54.840 0.051 0.000 0.820 169 L CB 0.847 42.923 42.059 0.028 0.000 1.135 169 L HN 0.485 nan 8.230 nan 0.000 0.445 170 P HA 0.219 nan 4.420 nan 0.000 0.275 170 P C -2.211 175.093 177.300 0.007 0.000 1.266 170 P CA -1.348 61.761 63.100 0.015 0.000 0.793 170 P CB -0.046 31.661 31.700 0.011 0.000 1.074 171 P HA -0.172 nan 4.420 nan 0.000 0.218 171 P C 0.926 178.226 177.300 -0.001 0.000 1.150 171 P CA 1.157 64.258 63.100 0.003 0.000 0.841 171 P CB -0.117 31.585 31.700 0.004 0.000 0.784 172 L N -5.169 116.052 121.223 -0.004 0.000 5.789 172 L HA -0.054 4.285 4.340 -0.000 0.000 0.053 172 L C 0.521 177.389 176.870 -0.003 0.000 3.329 172 L CA 1.691 56.526 54.840 -0.008 0.000 1.117 172 L CB -1.741 40.312 42.059 -0.010 0.000 3.227 172 L HN 0.354 nan 8.230 nan 0.000 1.141 173 G N -2.041 106.759 108.800 0.000 0.000 2.350 173 G HA2 0.457 4.416 3.960 -0.000 0.000 0.304 173 G HA3 0.457 4.416 3.960 -0.000 0.000 0.304 173 G C -1.320 173.584 174.900 0.007 0.000 1.421 173 G CA -0.092 45.011 45.100 0.004 0.000 0.934 173 G HN 0.377 nan 8.290 nan 0.000 0.632 174 T N 2.629 117.188 114.554 0.008 0.000 2.770 174 T HA 0.687 5.037 4.350 -0.000 0.000 0.283 174 T C -1.955 172.750 174.700 0.010 0.000 0.988 174 T CA -0.562 61.544 62.100 0.009 0.000 0.957 174 T CB 1.263 70.136 68.868 0.008 0.000 0.930 174 T HN 0.617 nan 8.240 nan 0.000 0.443 175 P HA 0.375 nan 4.420 nan 0.000 0.286 175 P C -0.134 177.178 177.300 0.020 0.000 1.269 175 P CA -0.660 62.450 63.100 0.016 0.000 0.787 175 P CB 0.607 32.316 31.700 0.015 0.000 0.920 176 V N 5.844 125.772 119.914 0.023 0.000 2.780 176 V HA -0.016 4.104 4.120 -0.000 0.000 0.301 176 V C -1.719 174.397 176.094 0.036 0.000 1.168 176 V CA -0.689 61.627 62.300 0.025 0.000 1.305 176 V CB -0.293 31.547 31.823 0.028 0.000 0.858 176 V HN 0.651 nan 8.190 nan 0.000 0.502 177 P HA 0.253 nan 4.420 nan 0.000 0.275 177 P C -2.194 175.136 177.300 0.051 0.000 1.227 177 P CA -1.638 61.485 63.100 0.037 0.000 0.781 177 P CB 0.567 32.284 31.700 0.028 0.000 0.906 178 P HA -0.080 nan 4.420 nan 0.000 0.218 178 P C 0.269 177.596 177.300 0.046 0.000 1.148 178 P CA 1.551 64.712 63.100 0.102 0.000 0.822 178 P CB 0.239 31.985 31.700 0.075 0.000 0.784 179 A N -1.583 121.213 122.820 -0.040 0.000 2.605 179 A HA 0.635 4.955 4.320 -0.000 0.000 0.294 179 A C -1.263 176.101 177.584 -0.367 0.000 1.062 179 A CA -0.682 51.215 52.037 -0.233 0.000 0.682 179 A CB 0.458 19.245 19.000 -0.355 0.000 1.278 179 A HN -0.026 nan 8.150 nan 0.000 0.410 180 L N 0.080 121.031 121.223 -0.453 0.000 2.304 180 L HA 0.733 5.073 4.340 -0.000 0.000 0.268 180 L C -1.248 175.231 176.870 -0.652 0.000 1.010 180 L CA -0.855 53.778 54.840 -0.345 0.000 0.813 180 L CB 1.679 43.619 42.059 -0.198 0.000 1.315 180 L HN 0.782 nan 8.230 nan 0.000 0.445 181 Y N -0.456 119.807 120.300 -0.062 0.000 2.457 181 Y HA 0.373 4.923 4.550 -0.000 0.000 0.343 181 Y C -0.278 175.588 175.900 -0.056 0.000 0.994 181 Y CA -0.744 57.339 58.100 -0.030 0.000 1.031 181 Y CB 1.834 40.291 38.460 -0.004 0.000 1.246 181 Y HN 0.452 nan 8.280 nan 0.000 0.449 182 c N 3.969 122.650 118.600 0.135 0.000 2.341 182 c HA 0.695 5.264 4.570 -0.000 0.000 0.338 182 c C -0.651 173.554 174.090 0.192 0.000 1.257 182 c CA -0.136 56.277 56.329 0.139 0.000 1.883 182 c CB 0.497 43.140 42.510 0.221 0.000 2.334 182 c HN 0.937 nan 8.230 nan 0.000 0.524 183 Q N 3.985 123.898 119.800 0.189 0.000 2.323 183 Q HA 0.668 5.008 4.340 -0.000 0.000 0.271 183 Q C -1.241 174.778 176.000 0.032 0.000 1.048 183 Q CA -0.367 55.518 55.803 0.137 0.000 0.792 183 Q CB 1.977 30.781 28.738 0.111 0.000 1.280 183 Q HN 0.985 nan 8.270 nan 0.000 0.441 184 A N 2.951 125.731 122.820 -0.068 0.000 2.287 184 A HA 0.693 5.013 4.320 -0.000 0.000 0.317 184 A C -0.833 176.749 177.584 -0.004 0.000 1.220 184 A CA -0.371 51.444 52.037 -0.369 0.000 0.835 184 A CB 1.522 20.174 19.000 -0.581 0.000 1.180 184 A HN 0.655 nan 8.150 nan 0.000 0.500 185 T N 2.857 117.390 114.554 -0.035 0.000 2.829 185 T HA 0.595 4.945 4.350 -0.000 0.000 0.280 185 T C -0.448 174.302 174.700 0.085 0.000 0.999 185 T CA -0.203 61.946 62.100 0.081 0.000 0.983 185 T CB 1.233 70.116 68.868 0.026 0.000 0.968 185 T HN 0.696 nan 8.240 nan 0.000 0.446 186 M N 3.221 122.894 119.600 0.121 0.000 2.190 186 M HA 0.502 4.982 4.480 -0.000 0.000 0.312 186 M C -1.094 175.162 176.300 -0.074 0.000 0.990 186 M CA -0.592 54.742 55.300 0.057 0.000 0.927 186 M CB 1.132 33.832 32.600 0.167 0.000 1.571 186 M HN 0.428 nan 8.290 nan 0.000 0.427 187 R N 4.360 124.819 120.500 -0.067 0.000 2.337 187 R HA 0.607 4.947 4.340 -0.000 0.000 0.319 187 R C -1.526 174.715 176.300 -0.098 0.000 0.954 187 R CA -0.762 55.286 56.100 -0.088 0.000 0.840 187 R CB 1.365 31.634 30.300 -0.050 0.000 1.164 187 R HN 0.488 nan 8.270 nan 0.000 0.472 188 L N 3.243 124.380 121.223 -0.143 0.000 2.271 188 L HA 0.567 4.907 4.340 -0.000 0.000 0.265 188 L C -2.176 174.643 176.870 -0.085 0.000 1.013 188 L CA -2.874 51.888 54.840 -0.130 0.000 0.820 188 L CB 1.059 42.975 42.059 -0.238 0.000 1.352 188 L HN 0.373 nan 8.230 nan 0.000 0.443 189 P HA 0.249 nan 4.420 nan 0.000 0.260 189 P C 0.603 177.888 177.300 -0.026 0.000 1.207 189 P CA 0.915 64.000 63.100 -0.024 0.000 0.780 189 P CB 0.204 31.904 31.700 -0.000 0.000 0.789 190 G N 2.274 111.057 108.800 -0.029 0.000 2.217 190 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.246 190 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.246 190 G C -0.227 174.646 174.900 -0.045 0.000 0.990 190 G CA 0.263 45.347 45.100 -0.026 0.000 0.627 190 G HN 0.593 nan 8.290 nan 0.000 0.522 191 L N -3.206 117.971 121.223 -0.076 0.000 2.409 191 L HA 0.993 5.333 4.340 -0.000 0.000 0.255 191 L C -0.628 176.157 176.870 -0.141 0.000 1.027 191 L CA -1.318 53.458 54.840 -0.106 0.000 0.834 191 L CB 2.018 44.004 42.059 -0.121 0.000 1.426 191 L HN 0.067 nan 8.230 nan 0.000 0.411 192 E N 1.180 121.290 120.200 -0.151 0.000 2.281 192 E HA 0.657 5.007 4.350 -0.000 0.000 0.266 192 E C -1.859 174.602 176.600 -0.231 0.000 0.893 192 E CA -0.477 55.825 56.400 -0.165 0.000 0.798 192 E CB 1.701 31.337 29.700 -0.106 0.000 1.245 192 E HN 0.669 nan 8.360 nan 0.000 0.410 193 L N 1.998 123.007 121.223 -0.358 0.000 2.331 193 L HA 0.684 5.024 4.340 -0.000 0.000 0.275 193 L C -0.007 176.550 176.870 -0.522 0.000 1.022 193 L CA -0.731 53.735 54.840 -0.623 0.000 0.812 193 L CB 1.991 43.357 42.059 -1.154 0.000 1.257 193 L HN 0.299 nan 8.230 nan 0.000 0.435 194 S N -0.171 115.316 115.700 -0.354 0.000 2.546 194 S HA 0.495 4.965 4.470 -0.000 0.000 0.274 194 S C -1.660 173.127 174.600 0.312 0.000 1.121 194 S CA -0.531 57.721 58.200 0.087 0.000 0.887 194 S CB 1.134 64.353 63.200 0.032 0.000 1.094 194 S HN 0.751 nan 8.310 nan 0.000 0.474 195 H N 1.869 121.146 119.070 0.346 0.000 2.906 195 H HA 0.542 5.098 4.556 -0.000 0.000 0.324 195 H C -0.638 174.776 175.328 0.142 0.000 0.973 195 H CA -0.634 55.568 56.048 0.256 0.000 1.321 195 H CB 0.750 30.648 29.762 0.226 0.000 1.535 195 H HN 0.446 nan 8.280 nan 0.000 0.518 196 R N 3.248 123.963 120.500 0.359 0.000 2.255 196 R HA 0.183 4.523 4.340 -0.000 0.000 0.326 196 R C -1.084 175.436 176.300 0.367 0.000 0.986 196 R CA -0.653 55.618 56.100 0.286 0.000 0.847 196 R CB 1.156 31.541 30.300 0.143 0.000 1.111 196 R HN 0.509 nan 8.270 nan 0.000 0.452 197 Q N 2.735 122.729 119.800 0.324 0.000 2.341 197 Q HA 0.505 4.845 4.340 -0.000 0.000 0.268 197 Q C -1.177 174.941 176.000 0.196 0.000 1.013 197 Q CA -0.447 55.512 55.803 0.260 0.000 0.798 197 Q CB 1.905 30.739 28.738 0.161 0.000 1.253 197 Q HN 0.737 nan 8.270 nan 0.000 0.457 198 A N 3.944 126.870 122.820 0.177 0.000 2.498 198 A HA 0.443 4.763 4.320 -0.000 0.000 0.239 198 A C -0.381 177.145 177.584 -0.096 0.000 1.068 198 A CA -0.113 51.912 52.037 -0.021 0.000 0.766 198 A CB -0.001 19.022 19.000 0.039 0.000 1.003 198 A HN 0.844 nan 8.150 nan 0.000 0.497 199 I N 3.070 123.496 120.570 -0.239 0.000 2.521 199 I HA 0.475 4.645 4.170 -0.000 0.000 0.277 199 I C -2.789 173.212 176.117 -0.193 0.000 1.054 199 I CA -2.536 58.672 61.300 -0.154 0.000 1.117 199 I CB 1.909 39.840 38.000 -0.116 0.000 1.217 199 I HN 0.255 nan 8.210 nan 0.000 0.469 200 P HA 0.080 nan 4.420 nan 0.000 0.264 200 P C -0.783 176.451 177.300 -0.111 0.000 1.193 200 P CA 0.051 63.090 63.100 -0.101 0.000 0.763 200 P CB 0.617 32.284 31.700 -0.054 0.000 0.810 201 V N 5.416 125.270 119.914 -0.100 0.000 2.348 201 V HA 0.097 4.217 4.120 -0.000 0.000 0.270 201 V C 0.406 176.371 176.094 -0.216 0.000 1.037 201 V CA -0.785 61.450 62.300 -0.107 0.000 0.872 201 V CB 0.640 32.430 31.823 -0.055 0.000 1.002 201 V HN 0.363 nan 8.190 nan 0.000 0.464 202 L N 6.296 127.351 121.223 -0.281 0.000 2.597 202 L HA 0.122 4.462 4.340 -0.000 0.000 0.271 202 L C 1.151 177.782 176.870 -0.398 0.000 1.157 202 L CA 0.485 55.038 54.840 -0.477 0.000 0.928 202 L CB -0.475 41.429 42.059 -0.259 0.000 1.216 202 L HN 0.666 nan 8.230 nan 0.000 0.481 203 H N 2.252 121.315 119.070 -0.012 0.000 3.792 203 H HA 0.102 4.658 4.556 -0.000 0.000 0.229 203 H C 0.773 176.098 175.328 -0.006 0.000 1.632 203 H CA 0.149 56.192 56.048 -0.008 0.000 1.522 203 H CB -0.466 29.293 29.762 -0.006 0.000 1.822 203 H HN 0.540 nan 8.280 nan 0.000 0.672 204 S N 0.532 116.228 115.700 -0.007 0.000 2.599 204 S HA 0.117 4.587 4.470 -0.000 0.000 0.236 204 S C -1.866 172.739 174.600 0.008 0.000 1.077 204 S CA -0.384 57.814 58.200 -0.004 0.000 0.906 204 S CB -0.652 62.527 63.200 -0.035 0.000 0.804 204 S HN 0.328 nan 8.310 nan 0.000 0.497 205 P HA 0.130 nan 4.420 nan 0.000 0.250 205 P C 0.296 177.606 177.300 0.015 0.000 1.198 205 P CA 0.680 63.785 63.100 0.008 0.000 1.118 205 P CB -0.113 31.591 31.700 0.007 0.000 1.208 206 T N -1.196 113.365 114.554 0.013 0.000 2.780 206 T HA 0.541 4.891 4.350 -0.000 0.000 0.263 206 T C 0.923 175.629 174.700 0.010 0.000 0.993 206 T CA 0.370 62.478 62.100 0.014 0.000 1.010 206 T CB 0.750 69.627 68.868 0.015 0.000 1.642 206 T HN 0.287 nan 8.240 nan 0.000 0.587 207 S N -1.183 114.522 115.700 0.009 0.000 1.860 207 S HA -0.121 4.349 4.470 -0.000 0.000 0.241 207 S C -0.911 173.692 174.600 0.006 0.000 1.007 207 S CA 0.756 58.959 58.200 0.006 0.000 1.412 207 S CB -3.337 59.866 63.200 0.005 0.000 1.757 207 S HN 1.078 nan 8.310 nan 0.000 0.547 208 P HA 0.586 nan 4.420 nan 0.000 0.346 208 P C 0.516 177.819 177.300 0.005 0.000 1.325 208 P CA -0.663 62.440 63.100 0.005 0.000 0.803 208 P CB -0.042 31.661 31.700 0.005 0.000 1.856 209 E N 0.000 120.203 120.200 0.005 0.000 2.725 209 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 209 E CA 0.000 56.403 56.400 0.004 0.000 0.976 209 E CB 0.000 29.702 29.700 0.004 0.000 0.812 209 E HN 0.000 nan 8.360 nan 0.000 0.440