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 1tkg_1_A DATA FIRST_RESID 1 DATA SEQUENCE MPVITLPDGS QRHYDHAVSP MDVALDIGPG LAKACIAGRV NGELVDACDL DATA SEQUENCE IENDAQLSII TAKDEEGLEI IRHSCAHLLG HAIKQLWPHT KMAIGPVIDN DATA SEQUENCE GFYYDVDLDR TLTQEDVEAL EKRMHELAEK NYDVIKKKVS WHEARETFAN DATA SEQUENCE RGESYKVSIL DENIAHDDKP GLYFHEEYVD MCRGPHVPNM RFCHHFKLMK DATA SEQUENCE TAGAYWRGDS NNKMLQRIYG TAWA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.310 176.300 0.017 0.000 1.140 1 M CA 0.000 55.325 55.300 0.041 0.000 0.988 1 M CB 0.000 32.632 32.600 0.054 0.000 1.302 2 P HA 0.154 nan 4.420 nan 0.000 0.264 2 P C -0.535 176.761 177.300 -0.006 0.000 1.193 2 P CA -0.011 63.084 63.100 -0.008 0.000 0.763 2 P CB 1.236 32.922 31.700 -0.024 0.000 0.810 3 V N 5.470 125.323 119.914 -0.102 0.000 2.350 3 V HA 0.187 4.349 4.120 0.070 0.000 0.276 3 V C 0.518 176.562 176.094 -0.084 0.000 1.028 3 V CA -0.505 61.657 62.300 -0.230 0.000 0.860 3 V CB 0.893 32.451 31.823 -0.442 0.000 0.990 3 V HN 0.351 nan 8.190 nan 0.000 0.453 4 I N 4.367 124.941 120.570 0.008 0.000 2.321 4 I HA 0.396 4.608 4.170 0.070 0.000 0.291 4 I C 0.593 176.726 176.117 0.027 0.000 0.998 4 I CA 0.308 61.635 61.300 0.045 0.000 1.227 4 I CB 1.660 39.741 38.000 0.136 0.000 1.368 4 I HN 0.505 nan 8.210 nan 0.000 0.466 5 T N 7.021 121.581 114.554 0.010 0.000 2.771 5 T HA 0.601 4.993 4.350 0.070 0.000 0.281 5 T C 0.209 174.921 174.700 0.020 0.000 0.982 5 T CA -0.512 61.596 62.100 0.013 0.000 0.978 5 T CB 0.623 69.492 68.868 0.002 0.000 0.930 5 T HN 0.248 nan 8.240 nan 0.000 0.447 6 L N 4.427 125.665 121.223 0.026 0.000 2.454 6 L HA 0.305 4.687 4.340 0.070 0.000 0.256 6 L C -1.203 175.678 176.870 0.018 0.000 1.136 6 L CA -2.422 52.433 54.840 0.025 0.000 0.804 6 L CB 0.731 42.809 42.059 0.032 0.000 1.181 6 L HN 0.378 nan 8.230 nan 0.000 0.469 7 P HA -0.186 nan 4.420 nan 0.000 0.218 7 P C 0.499 177.807 177.300 0.013 0.000 1.146 7 P CA 1.171 64.278 63.100 0.013 0.000 0.813 7 P CB 0.014 31.721 31.700 0.012 0.000 0.778 8 D N -2.251 118.159 120.400 0.016 0.000 2.340 8 D HA 0.073 4.755 4.640 0.070 0.000 0.220 8 D C 1.437 177.747 176.300 0.015 0.000 1.039 8 D CA 0.677 54.686 54.000 0.015 0.000 0.866 8 D CB -0.702 40.107 40.800 0.016 0.000 0.913 8 D HN 0.241 nan 8.370 nan 0.000 0.523 9 G N 0.414 109.224 108.800 0.016 0.000 2.213 9 G HA2 -0.285 3.717 3.960 0.070 0.000 0.236 9 G HA3 -0.285 3.717 3.960 0.070 0.000 0.236 9 G C 0.400 175.314 174.900 0.022 0.000 0.991 9 G CA 0.298 45.409 45.100 0.017 0.000 0.629 9 G HN 0.791 nan 8.290 nan 0.000 0.517 10 S N 0.147 115.862 115.700 0.024 0.000 2.572 10 S HA 0.597 5.110 4.470 0.070 0.000 0.279 10 S C -0.056 174.566 174.600 0.037 0.000 1.341 10 S CA 0.159 58.376 58.200 0.029 0.000 1.043 10 S CB 1.594 64.810 63.200 0.028 0.000 0.887 10 S HN 0.595 nan 8.310 nan 0.000 0.516 11 Q N 0.833 120.664 119.800 0.051 0.000 2.365 11 Q HA 0.574 4.956 4.340 0.070 0.000 0.269 11 Q C -1.165 174.888 176.000 0.088 0.000 1.061 11 Q CA -0.845 54.997 55.803 0.065 0.000 0.816 11 Q CB 1.908 30.698 28.738 0.087 0.000 1.325 11 Q HN 0.575 nan 8.270 nan 0.000 0.446 12 R N 1.024 121.560 120.500 0.059 0.000 2.439 12 R HA 0.346 4.729 4.340 0.070 0.000 0.310 12 R C -1.160 175.070 176.300 -0.117 0.000 0.955 12 R CA -0.341 55.738 56.100 -0.035 0.000 0.853 12 R CB 0.991 31.284 30.300 -0.013 0.000 1.171 12 R HN 0.528 nan 8.270 nan 0.000 0.449 13 H N 3.266 122.139 119.070 -0.328 0.000 2.489 13 H HA 0.272 4.870 4.556 0.070 0.000 0.322 13 H C -0.623 174.433 175.328 -0.453 0.000 1.091 13 H CA -0.155 55.746 56.048 -0.245 0.000 1.291 13 H CB 1.265 30.944 29.762 -0.138 0.000 1.436 13 H HN 0.465 nan 8.280 nan 0.000 0.480 14 Y N 0.658 120.954 120.300 -0.006 0.000 2.570 14 Y HA 0.045 4.638 4.550 0.071 0.000 0.345 14 Y C 0.590 176.448 175.900 -0.070 0.000 1.014 14 Y CA -1.017 57.022 58.100 -0.102 0.000 1.063 14 Y CB 1.476 39.752 38.460 -0.308 0.000 1.272 14 Y HN 0.634 nan 8.280 nan 0.000 0.477 15 D N -1.078 119.418 120.400 0.160 0.000 2.501 15 D HA 0.079 4.761 4.640 0.070 0.000 0.226 15 D C -0.336 176.094 176.300 0.218 0.000 1.198 15 D CA 0.127 54.229 54.000 0.171 0.000 0.830 15 D CB -0.201 40.704 40.800 0.175 0.000 1.014 15 D HN 0.661 nan 8.370 nan 0.000 0.496 16 H N -2.614 116.524 119.070 0.114 0.000 3.014 16 H HA 0.635 5.232 4.556 0.070 0.000 0.337 16 H C -1.187 174.148 175.328 0.013 0.000 1.320 16 H CA -1.117 54.964 56.048 0.054 0.000 1.128 16 H CB 0.682 30.471 29.762 0.045 0.000 1.862 16 H HN -0.029 nan 8.280 nan 0.000 0.536 17 A N 1.162 123.995 122.820 0.021 0.000 2.498 17 A HA 0.485 4.847 4.320 0.070 0.000 0.239 17 A C 0.471 177.986 177.584 -0.115 0.000 1.068 17 A CA 0.359 52.358 52.037 -0.063 0.000 0.766 17 A CB -0.199 18.797 19.000 -0.006 0.000 1.003 17 A HN 0.956 nan 8.150 nan 0.000 0.497 18 V N 0.194 119.971 119.914 -0.229 0.000 2.925 18 V HA 0.837 4.999 4.120 0.070 0.000 0.311 18 V C 0.010 175.993 176.094 -0.184 0.000 1.104 18 V CA -0.172 61.962 62.300 -0.277 0.000 0.954 18 V CB 1.236 32.653 31.823 -0.676 0.000 1.022 18 V HN 1.375 nan 8.190 nan 0.000 0.427 19 S N 1.689 117.315 115.700 -0.124 0.000 2.713 19 S HA 0.654 5.166 4.470 0.070 0.000 0.283 19 S C -1.966 172.587 174.600 -0.078 0.000 1.161 19 S CA -1.393 56.761 58.200 -0.077 0.000 0.999 19 S CB 1.512 64.690 63.200 -0.038 0.000 1.039 19 S HN 0.586 nan 8.310 nan 0.000 0.548 20 P HA -0.081 nan 4.420 nan 0.000 0.216 20 P C 1.561 178.849 177.300 -0.020 0.000 1.150 20 P CA 0.947 64.027 63.100 -0.034 0.000 0.837 20 P CB -0.050 31.636 31.700 -0.024 0.000 0.786 21 M N -0.322 119.270 119.600 -0.013 0.000 2.117 21 M HA -0.141 4.381 4.480 0.070 0.000 0.262 21 M C 1.259 177.563 176.300 0.007 0.000 1.065 21 M CA 1.825 57.129 55.300 0.006 0.000 1.114 21 M CB -1.190 31.420 32.600 0.016 0.000 1.361 21 M HN -0.225 nan 8.290 nan 0.000 0.408 22 D N -0.682 119.708 120.400 -0.016 0.000 2.104 22 D HA -0.145 4.537 4.640 0.070 0.000 0.194 22 D C 2.105 178.405 176.300 -0.000 0.000 0.994 22 D CA 1.702 55.693 54.000 -0.015 0.000 0.830 22 D CB -0.447 40.312 40.800 -0.069 0.000 0.959 22 D HN 0.288 nan 8.370 nan 0.000 0.452 23 V N 1.451 121.346 119.914 -0.032 0.000 2.427 23 V HA -0.191 3.971 4.120 0.070 0.000 0.248 23 V C 2.551 178.686 176.094 0.068 0.000 1.051 23 V CA 1.594 63.918 62.300 0.040 0.000 1.048 23 V CB -0.787 31.046 31.823 0.017 0.000 0.666 23 V HN 0.162 nan 8.190 nan 0.000 0.456 24 A N -0.094 122.751 122.820 0.041 0.000 1.908 24 A HA -0.195 4.167 4.320 0.070 0.000 0.218 24 A C 2.244 179.861 177.584 0.055 0.000 1.181 24 A CA 1.914 53.978 52.037 0.046 0.000 0.627 24 A CB -0.599 18.424 19.000 0.037 0.000 0.818 24 A HN 0.489 nan 8.150 nan 0.000 0.445 25 L N -0.496 120.761 121.223 0.055 0.000 2.083 25 L HA -0.213 4.169 4.340 0.070 0.000 0.209 25 L C 2.030 178.942 176.870 0.070 0.000 1.083 25 L CA 1.498 56.374 54.840 0.059 0.000 0.752 25 L CB -0.564 41.528 42.059 0.056 0.000 0.899 25 L HN 0.336 nan 8.230 nan 0.000 0.433 26 D N -0.056 120.400 120.400 0.094 0.000 2.178 26 D HA -0.143 4.539 4.640 0.070 0.000 0.201 26 D C 2.234 178.584 176.300 0.083 0.000 0.980 26 D CA 1.230 55.297 54.000 0.112 0.000 0.842 26 D CB -0.012 40.901 40.800 0.189 0.000 0.948 26 D HN 0.344 nan 8.370 nan 0.000 0.472 27 I N -0.156 120.460 120.570 0.077 0.000 2.286 27 I HA 0.043 4.255 4.170 0.070 0.000 0.245 27 I C 1.319 177.465 176.117 0.047 0.000 1.104 27 I CA 0.817 62.152 61.300 0.059 0.000 1.397 27 I CB 0.082 38.116 38.000 0.056 0.000 1.072 27 I HN 0.009 nan 8.210 nan 0.000 0.417 28 G N -0.857 107.971 108.800 0.048 0.000 2.377 28 G HA2 0.156 4.158 3.960 0.070 0.000 0.297 28 G HA3 0.156 4.158 3.960 0.070 0.000 0.297 28 G C -2.535 172.389 174.900 0.041 0.000 1.547 28 G CA -0.492 44.633 45.100 0.041 0.000 0.833 28 G HN -0.292 nan 8.290 nan 0.000 0.583 29 P HA -0.043 nan 4.420 nan 0.000 0.217 29 P C 1.910 179.233 177.300 0.038 0.000 1.150 29 P CA 1.760 64.881 63.100 0.035 0.000 0.832 29 P CB 0.050 31.767 31.700 0.028 0.000 0.787 30 G N 0.675 109.497 108.800 0.036 0.000 2.421 30 G HA2 -0.239 3.763 3.960 0.070 0.000 0.216 30 G HA3 -0.239 3.763 3.960 0.070 0.000 0.216 30 G C 1.541 176.471 174.900 0.050 0.000 1.171 30 G CA 0.615 45.738 45.100 0.039 0.000 0.775 30 G HN 0.230 nan 8.290 nan 0.000 0.543 31 L N 1.307 122.559 121.223 0.049 0.000 2.093 31 L HA 0.216 4.598 4.340 0.070 0.000 0.208 31 L C 3.065 179.972 176.870 0.062 0.000 1.085 31 L CA 1.962 56.834 54.840 0.053 0.000 0.755 31 L CB -0.687 41.398 42.059 0.045 0.000 0.904 31 L HN 0.239 nan 8.230 nan 0.000 0.435 32 A N -0.670 122.186 122.820 0.060 0.000 1.902 32 A HA -0.271 4.091 4.320 0.070 0.000 0.217 32 A C 2.454 180.095 177.584 0.095 0.000 1.181 32 A CA 1.961 54.039 52.037 0.067 0.000 0.623 32 A CB -0.599 18.435 19.000 0.056 0.000 0.818 32 A HN 0.475 nan 8.150 nan 0.000 0.443 33 K N -0.481 119.971 120.400 0.086 0.000 2.148 33 K HA -0.013 4.349 4.320 0.070 0.000 0.204 33 K C 1.846 178.560 176.600 0.190 0.000 1.050 33 K CA 1.085 57.429 56.287 0.095 0.000 0.942 33 K CB -0.230 32.294 32.500 0.040 0.000 0.724 33 K HN 0.390 nan 8.250 nan 0.000 0.446 34 A N 0.374 123.299 122.820 0.175 0.000 2.132 34 A HA 0.006 4.368 4.320 0.070 0.000 0.213 34 A C 0.805 178.504 177.584 0.192 0.000 1.154 34 A CA 0.104 52.279 52.037 0.230 0.000 0.753 34 A CB -0.489 18.590 19.000 0.131 0.000 0.826 34 A HN 0.487 nan 8.150 nan 0.000 0.469 35 C N 0.521 119.897 119.300 0.127 0.000 2.638 35 C HA 0.358 4.860 4.460 0.070 0.000 0.410 35 C C 1.536 176.428 174.990 -0.164 0.000 1.404 35 C CA -0.060 58.961 59.018 0.005 0.000 1.651 35 C CB -1.631 26.124 27.740 0.025 0.000 2.495 35 C HN 0.571 nan 8.230 nan 0.000 0.606 36 I N 4.414 124.799 120.570 -0.308 0.000 3.445 36 I HA 0.314 4.526 4.170 0.070 0.000 0.288 36 I C 1.235 177.195 176.117 -0.263 0.000 1.198 36 I CA 0.808 61.794 61.300 -0.523 0.000 1.417 36 I CB -0.037 37.623 38.000 -0.568 0.000 1.205 36 I HN 0.813 nan 8.210 nan 0.000 0.448 37 A N -0.218 122.506 122.820 -0.160 0.000 2.588 37 A HA 0.780 5.143 4.320 0.070 0.000 0.309 37 A C -0.981 176.567 177.584 -0.061 0.000 1.173 37 A CA 0.001 51.981 52.037 -0.095 0.000 0.631 37 A CB 0.431 19.372 19.000 -0.099 0.000 1.364 37 A HN 0.133 nan 8.150 nan 0.000 0.526 38 G N -0.820 107.955 108.800 -0.041 0.000 2.694 38 G HA2 0.628 4.630 3.960 0.070 0.000 0.290 38 G HA3 0.628 4.630 3.960 0.070 0.000 0.290 38 G C -1.332 173.555 174.900 -0.022 0.000 1.386 38 G CA -0.601 44.483 45.100 -0.028 0.000 0.872 38 G HN 0.753 nan 8.290 nan 0.000 0.475 39 R N 0.434 120.924 120.500 -0.016 0.000 2.409 39 R HA 0.589 4.971 4.340 0.070 0.000 0.313 39 R C -1.556 174.739 176.300 -0.008 0.000 0.953 39 R CA -0.404 55.689 56.100 -0.011 0.000 0.849 39 R CB 1.775 32.069 30.300 -0.010 0.000 1.171 39 R HN 0.308 nan 8.270 nan 0.000 0.458 40 V N 5.646 125.556 119.914 -0.007 0.000 2.378 40 V HA 0.229 4.391 4.120 0.070 0.000 0.288 40 V C -0.213 175.878 176.094 -0.004 0.000 1.016 40 V CA -0.903 61.393 62.300 -0.007 0.000 0.840 40 V CB 1.468 33.285 31.823 -0.010 0.000 0.994 40 V HN 0.973 nan 8.190 nan 0.000 0.431 41 N N 4.323 123.020 118.700 -0.004 0.000 2.727 41 N HA -0.223 4.559 4.740 0.070 0.000 0.249 41 N C 1.217 176.726 175.510 -0.001 0.000 1.048 41 N CA 1.533 54.581 53.050 -0.002 0.000 0.714 41 N CB -1.058 37.428 38.487 -0.002 0.000 0.959 41 N HN 1.487 nan 8.380 nan 0.000 0.544 42 G N -1.301 107.499 108.800 -0.001 0.000 2.205 42 G HA2 -0.322 3.680 3.960 0.070 0.000 0.261 42 G HA3 -0.322 3.680 3.960 0.070 0.000 0.261 42 G C -0.189 174.711 174.900 -0.001 0.000 0.980 42 G CA 0.644 45.744 45.100 -0.001 0.000 0.632 42 G HN 0.554 nan 8.290 nan 0.000 0.533 43 E N 0.110 120.310 120.200 0.000 0.000 2.179 43 E HA 0.586 4.978 4.350 0.070 0.000 0.275 43 E C 0.308 176.907 176.600 -0.001 0.000 0.945 43 E CA -0.854 55.547 56.400 0.002 0.000 0.792 43 E CB 1.615 31.319 29.700 0.007 0.000 1.125 43 E HN 0.270 nan 8.360 nan 0.000 0.397 44 L N 3.120 124.342 121.223 -0.003 0.000 2.416 44 L HA 0.227 4.609 4.340 0.070 0.000 0.272 44 L C 0.101 176.972 176.870 0.001 0.000 1.161 44 L CA -0.249 54.585 54.840 -0.009 0.000 0.845 44 L CB 0.288 42.336 42.059 -0.019 0.000 1.119 44 L HN 0.340 nan 8.230 nan 0.000 0.464 45 V N -0.820 119.094 119.914 -0.001 0.000 3.130 45 V HA 0.498 4.660 4.120 0.070 0.000 0.310 45 V C -0.514 175.588 176.094 0.014 0.000 1.158 45 V CA -1.129 61.180 62.300 0.015 0.000 1.029 45 V CB 2.116 33.946 31.823 0.011 0.000 1.057 45 V HN 0.577 nan 8.190 nan 0.000 0.436 46 D N 1.164 121.591 120.400 0.046 0.000 2.362 46 D HA 0.374 5.056 4.640 0.070 0.000 0.242 46 D C 1.219 177.532 176.300 0.020 0.000 1.132 46 D CA 0.590 54.622 54.000 0.053 0.000 0.907 46 D CB 2.091 42.968 40.800 0.128 0.000 1.195 46 D HN 0.940 nan 8.370 nan 0.000 0.429 47 A N 1.321 124.145 122.820 0.006 0.000 2.070 47 A HA -0.173 4.189 4.320 0.070 0.000 0.220 47 A C 2.097 179.684 177.584 0.005 0.000 1.159 47 A CA 1.228 53.262 52.037 -0.005 0.000 0.656 47 A CB -0.642 18.349 19.000 -0.015 0.000 0.800 47 A HN 0.758 nan 8.150 nan 0.000 0.453 48 C N -1.498 117.813 119.300 0.018 0.000 2.696 48 C HA 0.238 4.740 4.460 0.070 0.000 0.264 48 C C -0.060 174.932 174.990 0.003 0.000 1.288 48 C CA -1.154 57.871 59.018 0.012 0.000 1.717 48 C CB -1.105 26.648 27.740 0.020 0.000 1.893 48 C HN 0.390 nan 8.230 nan 0.000 0.577 49 D N 2.326 122.729 120.400 0.006 0.000 2.383 49 D HA 0.312 4.995 4.640 0.070 0.000 0.252 49 D C 0.111 176.402 176.300 -0.014 0.000 1.166 49 D CA 0.440 54.441 54.000 0.001 0.000 0.879 49 D CB 0.810 41.617 40.800 0.011 0.000 1.164 49 D HN 0.469 nan 8.370 nan 0.000 0.462 50 L N 2.647 123.861 121.223 -0.016 0.000 2.416 50 L HA 0.213 4.596 4.340 0.070 0.000 0.272 50 L C 0.560 177.410 176.870 -0.034 0.000 1.161 50 L CA -0.217 54.606 54.840 -0.029 0.000 0.845 50 L CB 0.466 42.514 42.059 -0.018 0.000 1.119 50 L HN 0.205 nan 8.230 nan 0.000 0.464 51 I N 2.928 123.462 120.570 -0.059 0.000 2.306 51 I HA 0.109 4.321 4.170 0.070 0.000 0.288 51 I C 0.534 176.615 176.117 -0.060 0.000 1.036 51 I CA -0.238 61.027 61.300 -0.057 0.000 1.221 51 I CB 1.501 39.455 38.000 -0.076 0.000 1.385 51 I HN 0.620 nan 8.210 nan 0.000 0.472 52 E N 3.449 123.628 120.200 -0.034 0.000 2.170 52 E HA 0.087 4.479 4.350 0.070 0.000 0.191 52 E C 0.089 176.675 176.600 -0.022 0.000 0.981 52 E CA 0.951 57.337 56.400 -0.024 0.000 0.830 52 E CB 0.257 29.952 29.700 -0.009 0.000 0.775 52 E HN 0.516 nan 8.360 nan 0.000 0.470 53 N N 0.234 118.920 118.700 -0.023 0.000 2.629 53 N HA 0.119 4.902 4.740 0.070 0.000 0.279 53 N C -1.246 174.249 175.510 -0.025 0.000 1.344 53 N CA -0.659 52.379 53.050 -0.019 0.000 0.789 53 N CB 1.129 39.609 38.487 -0.012 0.000 1.508 53 N HN -0.145 nan 8.380 nan 0.000 0.516 54 D N 0.937 121.320 120.400 -0.028 0.000 2.648 54 D HA 0.273 4.955 4.640 0.070 0.000 0.229 54 D C -0.243 176.041 176.300 -0.026 0.000 1.119 54 D CA 1.033 55.010 54.000 -0.037 0.000 0.850 54 D CB 0.270 41.044 40.800 -0.042 0.000 1.169 54 D HN 0.581 nan 8.370 nan 0.000 0.489 55 A N 2.421 125.226 122.820 -0.024 0.000 2.608 55 A HA 0.409 4.771 4.320 0.070 0.000 0.292 55 A C -1.127 176.451 177.584 -0.011 0.000 1.066 55 A CA -0.877 51.151 52.037 -0.016 0.000 0.676 55 A CB 1.470 20.460 19.000 -0.017 0.000 1.277 55 A HN 0.294 nan 8.150 nan 0.000 0.413 56 Q N 0.396 120.192 119.800 -0.007 0.000 2.274 56 Q HA 0.516 4.899 4.340 0.070 0.000 0.256 56 Q C -1.346 174.653 176.000 -0.001 0.000 0.927 56 Q CA -0.338 55.464 55.803 -0.002 0.000 0.939 56 Q CB 1.741 30.479 28.738 -0.001 0.000 1.201 56 Q HN 0.658 nan 8.270 nan 0.000 0.426 57 L N 1.215 122.440 121.223 0.003 0.000 2.381 57 L HA 0.614 4.996 4.340 0.070 0.000 0.268 57 L C -0.990 175.883 176.870 0.005 0.000 0.997 57 L CA -0.171 54.670 54.840 0.002 0.000 0.818 57 L CB 2.402 44.463 42.059 0.003 0.000 1.310 57 L HN 0.477 nan 8.230 nan 0.000 0.416 58 S N 3.806 119.506 115.700 0.001 0.000 2.538 58 S HA 0.756 5.268 4.470 0.070 0.000 0.288 58 S C -0.935 173.663 174.600 -0.003 0.000 1.108 58 S CA -0.508 57.693 58.200 0.002 0.000 0.971 58 S CB 0.885 64.085 63.200 -0.000 0.000 1.041 58 S HN 0.464 nan 8.310 nan 0.000 0.483 59 I N 4.960 125.530 120.570 0.000 0.000 2.342 59 I HA 0.375 4.587 4.170 0.070 0.000 0.291 59 I C -0.158 175.951 176.117 -0.014 0.000 1.010 59 I CA -0.315 60.982 61.300 -0.006 0.000 1.308 59 I CB 0.960 38.964 38.000 0.006 0.000 1.400 59 I HN 0.498 nan 8.210 nan 0.000 0.488 60 I N 6.010 126.560 120.570 -0.033 0.000 2.353 60 I HA 0.405 4.617 4.170 0.070 0.000 0.293 60 I C 0.466 176.544 176.117 -0.065 0.000 0.992 60 I CA 0.038 61.310 61.300 -0.046 0.000 1.268 60 I CB 0.848 38.810 38.000 -0.063 0.000 1.387 60 I HN 0.585 nan 8.210 nan 0.000 0.478 61 T N 3.879 118.409 114.554 -0.041 0.000 2.858 61 T HA 0.469 4.861 4.350 0.070 0.000 0.285 61 T C 1.056 175.748 174.700 -0.014 0.000 1.052 61 T CA -0.287 61.796 62.100 -0.029 0.000 1.009 61 T CB 1.803 70.686 68.868 0.026 0.000 1.241 61 T HN 0.567 nan 8.240 nan 0.000 0.542 62 A N 0.006 122.848 122.820 0.037 0.000 2.172 62 A HA -0.009 4.353 4.320 0.070 0.000 0.216 62 A C 1.752 179.378 177.584 0.069 0.000 1.154 62 A CA 1.214 53.293 52.037 0.070 0.000 0.701 62 A CB -0.570 18.519 19.000 0.148 0.000 0.789 62 A HN 0.703 nan 8.150 nan 0.000 0.465 63 K N 0.288 120.722 120.400 0.056 0.000 2.418 63 K HA 0.023 4.385 4.320 0.070 0.000 0.195 63 K C -0.540 176.081 176.600 0.036 0.000 1.035 63 K CA 0.296 56.614 56.287 0.051 0.000 1.003 63 K CB 0.146 32.673 32.500 0.046 0.000 0.793 63 K HN 0.466 nan 8.250 nan 0.000 0.494 64 D N 0.769 121.184 120.400 0.024 0.000 2.175 64 D HA -0.019 4.663 4.640 0.070 0.000 0.248 64 D C 0.805 177.115 176.300 0.016 0.000 1.047 64 D CA 0.007 54.016 54.000 0.014 0.000 0.883 64 D CB 1.916 42.715 40.800 -0.002 0.000 1.180 64 D HN -0.062 nan 8.370 nan 0.000 0.438 65 E N 1.761 121.971 120.200 0.016 0.000 2.160 65 E HA -0.220 4.172 4.350 0.070 0.000 0.195 65 E C 1.094 177.698 176.600 0.007 0.000 0.991 65 E CA 1.645 58.056 56.400 0.020 0.000 0.810 65 E CB 0.143 29.853 29.700 0.017 0.000 0.742 65 E HN 0.409 nan 8.360 nan 0.000 0.466 66 E N -0.793 119.402 120.200 -0.008 0.000 2.150 66 E HA -0.030 4.362 4.350 0.070 0.000 0.193 66 E C 1.985 178.560 176.600 -0.042 0.000 0.985 66 E CA 1.163 57.547 56.400 -0.026 0.000 0.814 66 E CB -0.526 29.155 29.700 -0.031 0.000 0.752 66 E HN 0.415 nan 8.360 nan 0.000 0.466 67 G N 0.785 109.562 108.800 -0.038 0.000 2.408 67 G HA2 -0.212 3.790 3.960 0.070 0.000 0.217 67 G HA3 -0.212 3.790 3.960 0.070 0.000 0.217 67 G C 1.492 176.372 174.900 -0.034 0.000 1.150 67 G CA 0.249 45.312 45.100 -0.063 0.000 0.776 67 G HN 0.188 nan 8.290 nan 0.000 0.542 68 L N 0.111 121.342 121.223 0.014 0.000 2.056 68 L HA -0.033 4.349 4.340 0.070 0.000 0.207 68 L C 2.846 179.739 176.870 0.039 0.000 1.078 68 L CA 1.513 56.387 54.840 0.057 0.000 0.749 68 L CB -0.282 41.830 42.059 0.088 0.000 0.901 68 L HN 0.349 nan 8.230 nan 0.000 0.433 69 E N -0.008 120.196 120.200 0.007 0.000 2.110 69 E HA -0.240 4.152 4.350 0.070 0.000 0.193 69 E C 2.167 178.735 176.600 -0.053 0.000 0.988 69 E CA 1.337 57.727 56.400 -0.015 0.000 0.804 69 E CB -0.072 29.608 29.700 -0.035 0.000 0.745 69 E HN 0.537 nan 8.360 nan 0.000 0.458 70 I N 0.907 121.425 120.570 -0.086 0.000 2.315 70 I HA -0.257 3.955 4.170 0.070 0.000 0.248 70 I C 2.303 178.338 176.117 -0.136 0.000 1.117 70 I CA 0.936 62.142 61.300 -0.157 0.000 1.404 70 I CB -0.136 37.750 38.000 -0.191 0.000 1.071 70 I HN 0.102 nan 8.210 nan 0.000 0.419 71 I N 0.396 120.919 120.570 -0.077 0.000 2.226 71 I HA -0.306 3.906 4.170 0.070 0.000 0.245 71 I C 2.714 178.793 176.117 -0.063 0.000 1.100 71 I CA 1.458 62.733 61.300 -0.041 0.000 1.374 71 I CB -0.339 37.678 38.000 0.028 0.000 1.057 71 I HN 0.149 nan 8.210 nan 0.000 0.413 72 R N -0.640 119.850 120.500 -0.015 0.000 2.081 72 R HA -0.208 4.175 4.340 0.070 0.000 0.235 72 R C 2.322 178.512 176.300 -0.183 0.000 1.131 72 R CA 1.566 57.659 56.100 -0.011 0.000 0.960 72 R CB -0.573 29.821 30.300 0.157 0.000 0.856 72 R HN 0.498 nan 8.270 nan 0.000 0.436 73 H N -0.397 118.527 119.070 -0.244 0.000 2.353 73 H HA -0.036 4.561 4.556 0.068 0.000 0.300 73 H C 1.791 176.936 175.328 -0.305 0.000 1.090 73 H CA 1.300 57.165 56.048 -0.305 0.000 1.327 73 H CB 0.310 29.819 29.762 -0.421 0.000 1.383 73 H HN 0.107 nan 8.280 nan 0.000 0.508 74 S N -0.691 114.938 115.700 -0.120 0.000 2.447 74 S HA -0.142 4.370 4.470 0.070 0.000 0.233 74 S C 2.187 176.649 174.600 -0.231 0.000 1.006 74 S CA 0.727 58.889 58.200 -0.064 0.000 0.957 74 S CB -0.159 63.077 63.200 0.060 0.000 0.773 74 S HN 0.530 nan 8.310 nan 0.000 0.507 75 C N 1.537 120.566 119.300 -0.452 0.000 2.446 75 C HA 0.138 4.640 4.460 0.070 0.000 0.279 75 C C 2.897 177.371 174.990 -0.861 0.000 1.366 75 C CA 0.286 58.841 59.018 -0.771 0.000 1.763 75 C CB -1.438 25.684 27.740 -1.029 0.000 1.929 75 C HN 0.681 nan 8.230 nan 0.000 0.509 76 A N -0.286 122.097 122.820 -0.727 0.000 1.898 76 A HA -0.181 4.181 4.320 0.070 0.000 0.216 76 A C 1.838 179.487 177.584 0.107 0.000 1.181 76 A CA 1.348 53.245 52.037 -0.233 0.000 0.620 76 A CB -0.953 17.992 19.000 -0.091 0.000 0.819 76 A HN 0.778 nan 8.150 nan 0.000 0.442 77 H N -1.522 117.448 119.070 -0.166 0.000 2.387 77 H HA -0.110 4.489 4.556 0.072 0.000 0.299 77 H C 2.072 177.139 175.328 -0.435 0.000 1.090 77 H CA 1.197 57.090 56.048 -0.258 0.000 1.332 77 H CB 0.016 29.438 29.762 -0.566 0.000 1.386 77 H HN 0.423 nan 8.280 nan 0.000 0.516 78 L N 1.136 122.218 121.223 -0.234 0.000 2.083 78 L HA -0.142 4.240 4.340 0.070 0.000 0.209 78 L C 2.277 178.988 176.870 -0.264 0.000 1.083 78 L CA 1.150 55.854 54.840 -0.227 0.000 0.752 78 L CB -0.583 41.283 42.059 -0.322 0.000 0.899 78 L HN 0.247 nan 8.230 nan 0.000 0.433 79 L N -1.077 120.013 121.223 -0.223 0.000 2.046 79 L HA -0.084 4.298 4.340 0.070 0.000 0.208 79 L C 2.294 179.020 176.870 -0.240 0.000 1.077 79 L CA 1.686 56.454 54.840 -0.120 0.000 0.747 79 L CB -0.931 41.184 42.059 0.093 0.000 0.896 79 L HN 0.383 nan 8.230 nan 0.000 0.432 80 G N -1.725 106.832 108.800 -0.405 0.000 2.421 80 G HA2 -0.348 3.654 3.960 0.070 0.000 0.216 80 G HA3 -0.348 3.654 3.960 0.070 0.000 0.216 80 G C 1.424 175.699 174.900 -1.041 0.000 1.171 80 G CA 1.059 45.717 45.100 -0.738 0.000 0.775 80 G HN 0.652 nan 8.290 nan 0.000 0.543 81 H N 0.631 118.854 119.070 -1.411 0.000 2.319 81 H HA -0.071 4.525 4.556 0.066 0.000 0.297 81 H C 2.806 177.918 175.328 -0.360 0.000 1.097 81 H CA 1.182 56.720 56.048 -0.849 0.000 1.285 81 H CB 0.072 29.575 29.762 -0.432 0.000 1.368 81 H HN 0.355 nan 8.280 nan 0.000 0.495 82 A N 1.366 124.037 122.820 -0.247 0.000 1.873 82 A HA -0.116 4.246 4.320 0.070 0.000 0.215 82 A C 2.434 179.952 177.584 -0.110 0.000 1.186 82 A CA 1.153 53.072 52.037 -0.197 0.000 0.616 82 A CB -0.548 18.361 19.000 -0.153 0.000 0.823 82 A HN 0.538 nan 8.150 nan 0.000 0.442 83 I N -0.580 119.951 120.570 -0.066 0.000 2.361 83 I HA -0.144 4.068 4.170 0.070 0.000 0.251 83 I C 1.974 178.143 176.117 0.086 0.000 1.133 83 I CA 1.742 63.092 61.300 0.083 0.000 1.413 83 I CB -0.541 37.515 38.000 0.093 0.000 1.073 83 I HN 0.202 nan 8.210 nan 0.000 0.424 84 K N 0.666 121.076 120.400 0.016 0.000 2.362 84 K HA -0.114 4.248 4.320 0.070 0.000 0.200 84 K C 2.034 178.663 176.600 0.049 0.000 1.046 84 K CA 1.064 57.396 56.287 0.076 0.000 0.952 84 K CB 0.044 32.630 32.500 0.144 0.000 0.753 84 K HN 0.458 nan 8.250 nan 0.000 0.466 85 Q N -0.747 119.044 119.800 -0.016 0.000 2.165 85 Q HA 0.075 4.458 4.340 0.070 0.000 0.197 85 Q C 1.861 177.763 176.000 -0.164 0.000 0.952 85 Q CA 0.789 56.555 55.803 -0.063 0.000 0.848 85 Q CB 0.133 28.818 28.738 -0.088 0.000 0.931 85 Q HN 0.246 nan 8.270 nan 0.000 0.470 86 L N -0.940 120.108 121.223 -0.291 0.000 2.109 86 L HA -0.042 4.340 4.340 0.070 0.000 0.207 86 L C 0.647 177.031 176.870 -0.811 0.000 1.086 86 L CA 0.641 55.062 54.840 -0.698 0.000 0.760 86 L CB 0.073 41.440 42.059 -1.153 0.000 0.910 86 L HN 0.297 nan 8.230 nan 0.000 0.437 87 W N -0.541 120.765 121.300 0.011 0.000 2.387 87 W HA 0.297 4.994 4.660 0.062 0.000 0.285 87 W C -2.171 174.384 176.519 0.061 0.000 1.011 87 W CA -1.734 55.628 57.345 0.028 0.000 1.576 87 W CB 0.146 29.613 29.460 0.011 0.000 1.540 87 W HN -0.104 nan 8.180 nan 0.000 0.383 88 P HA -0.219 nan 4.420 nan 0.000 0.217 88 P C 1.029 178.455 177.300 0.210 0.000 1.148 88 P CA 2.059 65.279 63.100 0.201 0.000 0.834 88 P CB 0.309 32.131 31.700 0.204 0.000 0.783 89 H N -2.749 116.380 119.070 0.099 0.000 2.543 89 H HA 0.129 4.683 4.556 -0.003 0.000 0.269 89 H C 0.264 175.630 175.328 0.063 0.000 1.005 89 H CA 0.273 56.364 56.048 0.071 0.000 1.146 89 H CB -1.173 28.625 29.762 0.061 0.000 1.353 89 H HN 0.018 nan 8.280 nan 0.000 0.595 90 T N 1.662 116.321 114.554 0.174 0.000 2.940 90 T HA 0.090 4.483 4.350 0.070 0.000 0.309 90 T C 0.432 175.155 174.700 0.038 0.000 1.056 90 T CA 0.146 62.298 62.100 0.088 0.000 1.137 90 T CB 0.627 69.550 68.868 0.091 0.000 0.976 90 T HN 0.237 nan 8.240 nan 0.000 0.547 91 K N 2.999 123.401 120.400 0.003 0.000 2.244 91 K HA 0.435 4.797 4.320 0.070 0.000 0.260 91 K C -0.360 176.176 176.600 -0.106 0.000 0.951 91 K CA -0.883 55.409 56.287 0.008 0.000 0.826 91 K CB 1.219 33.797 32.500 0.131 0.000 1.108 91 K HN 0.352 nan 8.250 nan 0.000 0.433 92 M N 2.417 121.959 119.600 -0.098 0.000 2.188 92 M HA 0.295 4.817 4.480 0.070 0.000 0.357 92 M C 0.381 176.631 176.300 -0.084 0.000 1.204 92 M CA -0.207 54.989 55.300 -0.173 0.000 1.095 92 M CB 0.859 33.349 32.600 -0.183 0.000 1.604 92 M HN 0.852 nan 8.290 nan 0.000 0.464 93 A N 4.998 127.794 122.820 -0.040 0.000 2.930 93 A HA 0.686 5.048 4.320 0.070 0.000 0.213 93 A C 0.395 178.125 177.584 0.243 0.000 2.276 93 A CA 0.035 52.027 52.037 -0.075 0.000 1.182 93 A CB 0.324 19.101 19.000 -0.370 0.000 1.301 93 A HN 0.716 nan 8.150 nan 0.000 0.481 94 I N -0.435 120.294 120.570 0.264 0.000 2.509 94 I HA 0.562 4.774 4.170 0.070 0.000 0.293 94 I C -0.149 175.793 176.117 -0.291 0.000 1.020 94 I CA -0.481 60.864 61.300 0.075 0.000 1.088 94 I CB 2.229 40.332 38.000 0.171 0.000 1.267 94 I HN 0.468 nan 8.210 nan 0.000 0.430 95 G N 6.841 115.191 108.800 -0.751 0.000 3.329 95 G HA2 0.537 4.539 3.960 0.070 0.000 0.313 95 G HA3 0.537 4.539 3.960 0.070 0.000 0.313 95 G C -3.053 171.454 174.900 -0.655 0.000 1.611 95 G CA -0.868 43.575 45.100 -1.096 0.000 0.991 95 G HN 0.279 nan 8.290 nan 0.000 0.508 96 P HA 0.551 nan 4.420 nan 0.000 0.286 96 P C -0.311 176.691 177.300 -0.496 0.000 1.292 96 P CA -0.657 62.087 63.100 -0.593 0.000 0.842 96 P CB 2.481 33.896 31.700 -0.476 0.000 1.207 97 V N 2.119 121.722 119.914 -0.517 0.000 2.465 97 V HA 0.272 4.434 4.120 0.070 0.000 0.279 97 V C 0.843 176.863 176.094 -0.125 0.000 1.045 97 V CA -0.187 61.969 62.300 -0.240 0.000 0.938 97 V CB 0.368 32.022 31.823 -0.281 0.000 0.986 97 V HN 0.410 nan 8.190 nan 0.000 0.467 98 I N 0.483 121.064 120.570 0.018 0.000 3.264 98 I HA 0.676 4.888 4.170 0.070 0.000 0.309 98 I C -0.235 175.926 176.117 0.073 0.000 1.099 98 I CA -1.177 60.164 61.300 0.068 0.000 0.989 98 I CB 1.597 39.709 38.000 0.188 0.000 1.250 98 I HN 0.409 nan 8.210 nan 0.000 0.478 99 D N 1.571 122.011 120.400 0.067 0.000 2.487 99 D HA 0.071 4.753 4.640 0.070 0.000 0.243 99 D C 0.238 176.578 176.300 0.066 0.000 1.154 99 D CA 1.220 55.252 54.000 0.053 0.000 0.876 99 D CB -0.293 40.530 40.800 0.039 0.000 1.161 99 D HN 0.805 nan 8.370 nan 0.000 0.478 100 N N 1.207 119.949 118.700 0.071 0.000 2.828 100 N HA -0.204 4.578 4.740 0.070 0.000 0.248 100 N C 0.334 175.916 175.510 0.120 0.000 1.044 100 N CA 0.598 53.698 53.050 0.083 0.000 0.851 100 N CB -0.948 37.566 38.487 0.046 0.000 1.136 100 N HN 0.611 nan 8.380 nan 0.000 0.572 101 G N -0.613 108.277 108.800 0.149 0.000 2.498 101 G HA2 0.499 4.501 3.960 0.070 0.000 0.181 101 G HA3 0.499 4.501 3.960 0.070 0.000 0.181 101 G C -1.750 173.307 174.900 0.261 0.000 1.169 101 G CA -0.339 44.873 45.100 0.187 0.000 0.992 101 G HN 0.496 nan 8.290 nan 0.000 0.490 102 F N -1.476 118.567 119.950 0.155 0.000 2.817 102 F HA 0.876 5.442 4.527 0.065 0.000 0.317 102 F C -1.224 174.682 175.800 0.177 0.000 1.168 102 F CA -1.592 56.443 58.000 0.058 0.000 0.911 102 F CB 1.208 40.195 39.000 -0.022 0.000 1.337 102 F HN 1.272 nan 8.300 nan 0.000 0.464 103 Y N -0.815 119.576 120.300 0.151 0.000 2.689 103 Y HA 0.789 5.378 4.550 0.064 0.000 0.333 103 Y C -2.650 173.300 175.900 0.083 0.000 1.208 103 Y CA -2.088 55.989 58.100 -0.038 0.000 1.055 103 Y CB 1.215 39.425 38.460 -0.416 0.000 1.304 103 Y HN 0.890 nan 8.280 nan 0.000 0.455 104 Y N 1.528 121.976 120.300 0.246 0.000 2.396 104 Y HA 0.454 5.058 4.550 0.090 0.000 0.332 104 Y C -1.419 174.564 175.900 0.139 0.000 1.034 104 Y CA -1.697 56.495 58.100 0.153 0.000 1.057 104 Y CB 1.599 40.123 38.460 0.108 0.000 1.220 104 Y HN 0.753 nan 8.280 nan 0.000 0.440 105 D N 3.882 124.575 120.400 0.488 0.000 2.277 105 D HA 0.515 5.197 4.640 0.070 0.000 0.249 105 D C -0.765 175.596 176.300 0.103 0.000 1.134 105 D CA 0.304 54.436 54.000 0.220 0.000 0.863 105 D CB 1.721 42.638 40.800 0.195 0.000 1.143 105 D HN 0.210 nan 8.370 nan 0.000 0.458 106 V N 1.936 121.815 119.914 -0.059 0.000 2.962 106 V HA 0.299 4.461 4.120 0.070 0.000 0.313 106 V C -0.519 175.441 176.094 -0.224 0.000 1.099 106 V CA -0.882 61.313 62.300 -0.175 0.000 0.971 106 V CB 2.577 34.311 31.823 -0.147 0.000 1.028 106 V HN 0.413 nan 8.190 nan 0.000 0.430 107 D N 3.245 123.496 120.400 -0.248 0.000 2.441 107 D HA 0.495 5.177 4.640 0.070 0.000 0.231 107 D C -1.203 175.048 176.300 -0.083 0.000 1.073 107 D CA -0.048 53.853 54.000 -0.164 0.000 0.850 107 D CB 1.237 41.972 40.800 -0.109 0.000 1.062 107 D HN 0.472 nan 8.370 nan 0.000 0.524 108 L N 3.691 124.856 121.223 -0.096 0.000 2.464 108 L HA 0.299 4.681 4.340 0.070 0.000 0.266 108 L C 0.468 177.274 176.870 -0.105 0.000 0.965 108 L CA -0.665 54.113 54.840 -0.103 0.000 0.833 108 L CB 2.107 44.048 42.059 -0.197 0.000 1.296 108 L HN 0.179 nan 8.230 nan 0.000 0.405 109 D N 2.231 122.588 120.400 -0.072 0.000 2.218 109 D HA -0.118 4.564 4.640 0.070 0.000 0.204 109 D C 0.748 176.988 176.300 -0.100 0.000 0.976 109 D CA 0.954 54.917 54.000 -0.063 0.000 0.853 109 D CB 0.183 40.964 40.800 -0.032 0.000 0.939 109 D HN 0.378 nan 8.370 nan 0.000 0.481 110 R N 1.198 121.597 120.500 -0.168 0.000 2.265 110 R HA 0.139 4.521 4.340 0.070 0.000 0.314 110 R C -0.697 175.458 176.300 -0.241 0.000 1.053 110 R CA -0.078 55.895 56.100 -0.212 0.000 0.931 110 R CB 0.562 30.666 30.300 -0.326 0.000 1.024 110 R HN -0.237 nan 8.270 nan 0.000 0.457 111 T N 6.529 120.983 114.554 -0.168 0.000 2.737 111 T HA 0.182 4.574 4.350 0.070 0.000 0.296 111 T C 0.379 174.974 174.700 -0.174 0.000 0.922 111 T CA -0.310 61.700 62.100 -0.150 0.000 1.079 111 T CB 0.219 69.031 68.868 -0.094 0.000 0.892 111 T HN 0.431 nan 8.240 nan 0.000 0.514 112 L N 4.660 125.756 121.223 -0.212 0.000 2.462 112 L HA 0.222 4.604 4.340 0.070 0.000 0.272 112 L C 1.568 178.384 176.870 -0.089 0.000 1.166 112 L CA -0.494 54.224 54.840 -0.203 0.000 0.880 112 L CB -0.073 41.854 42.059 -0.220 0.000 1.142 112 L HN 0.704 nan 8.230 nan 0.000 0.473 113 T N -1.118 113.407 114.554 -0.047 0.000 2.849 113 T HA 0.096 4.488 4.350 0.070 0.000 0.276 113 T C 0.763 175.477 174.700 0.023 0.000 0.971 113 T CA -0.559 61.538 62.100 -0.006 0.000 0.949 113 T CB 1.380 70.255 68.868 0.011 0.000 1.093 113 T HN 0.683 nan 8.240 nan 0.000 0.545 114 Q N -0.122 119.696 119.800 0.031 0.000 2.124 114 Q HA -0.200 4.182 4.340 0.070 0.000 0.202 114 Q C 1.750 177.791 176.000 0.067 0.000 0.977 114 Q CA 1.887 57.718 55.803 0.046 0.000 0.850 114 Q CB -0.187 28.573 28.738 0.038 0.000 0.901 114 Q HN 0.777 nan 8.270 nan 0.000 0.429 115 E N 0.967 121.207 120.200 0.067 0.000 2.106 115 E HA -0.147 4.245 4.350 0.070 0.000 0.192 115 E C 1.615 178.291 176.600 0.128 0.000 0.984 115 E CA 1.362 57.813 56.400 0.084 0.000 0.806 115 E CB -0.102 29.642 29.700 0.073 0.000 0.750 115 E HN 0.438 nan 8.360 nan 0.000 0.458 116 D N -0.261 120.226 120.400 0.145 0.000 2.117 116 D HA -0.096 4.587 4.640 0.070 0.000 0.198 116 D C 1.966 178.426 176.300 0.268 0.000 0.982 116 D CA 0.792 54.949 54.000 0.262 0.000 0.828 116 D CB -0.157 40.732 40.800 0.148 0.000 0.967 116 D HN 0.040 nan 8.370 nan 0.000 0.464 117 V N 1.345 121.354 119.914 0.158 0.000 2.407 117 V HA -0.217 3.945 4.120 0.070 0.000 0.248 117 V C 2.283 178.477 176.094 0.167 0.000 1.055 117 V CA 1.582 63.975 62.300 0.154 0.000 1.049 117 V CB -0.424 31.465 31.823 0.109 0.000 0.662 117 V HN 0.187 nan 8.190 nan 0.000 0.455 118 E N 0.122 120.408 120.200 0.144 0.000 2.106 118 E HA -0.168 4.225 4.350 0.070 0.000 0.192 118 E C 2.322 179.004 176.600 0.136 0.000 0.984 118 E CA 1.233 57.713 56.400 0.133 0.000 0.806 118 E CB -0.295 29.466 29.700 0.102 0.000 0.750 118 E HN 0.612 nan 8.360 nan 0.000 0.458 119 A N 1.081 123.985 122.820 0.140 0.000 1.930 119 A HA -0.145 4.217 4.320 0.070 0.000 0.217 119 A C 2.128 179.768 177.584 0.094 0.000 1.175 119 A CA 0.873 52.970 52.037 0.100 0.000 0.627 119 A CB -0.417 18.639 19.000 0.094 0.000 0.815 119 A HN 0.227 nan 8.150 nan 0.000 0.443 120 L N 0.162 121.487 121.223 0.170 0.000 2.056 120 L HA -0.119 4.263 4.340 0.070 0.000 0.207 120 L C 2.202 179.156 176.870 0.139 0.000 1.078 120 L CA 2.673 57.611 54.840 0.162 0.000 0.749 120 L CB -0.699 41.516 42.059 0.261 0.000 0.901 120 L HN 0.588 nan 8.230 nan 0.000 0.433 121 E N -0.502 119.809 120.200 0.185 0.000 2.110 121 E HA -0.297 4.095 4.350 0.070 0.000 0.193 121 E C 2.249 178.998 176.600 0.249 0.000 0.988 121 E CA 1.275 57.817 56.400 0.237 0.000 0.804 121 E CB -0.094 29.771 29.700 0.275 0.000 0.745 121 E HN 0.531 nan 8.360 nan 0.000 0.458 122 K N 0.452 120.978 120.400 0.209 0.000 2.032 122 K HA -0.239 4.123 4.320 0.070 0.000 0.209 122 K C 2.346 179.027 176.600 0.134 0.000 1.048 122 K CA 1.575 57.977 56.287 0.190 0.000 0.927 122 K CB -0.097 32.462 32.500 0.099 0.000 0.712 122 K HN -0.096 nan 8.250 nan 0.000 0.441 123 R N 0.877 121.413 120.500 0.059 0.000 2.096 123 R HA -0.012 4.371 4.340 0.070 0.000 0.235 123 R C 2.081 178.378 176.300 -0.006 0.000 1.127 123 R CA 1.700 57.796 56.100 -0.008 0.000 0.968 123 R CB -0.404 29.852 30.300 -0.074 0.000 0.861 123 R HN 0.291 nan 8.270 nan 0.000 0.440 124 M N -1.047 118.567 119.600 0.024 0.000 2.080 124 M HA -0.191 4.331 4.480 0.070 0.000 0.260 124 M C 2.034 178.413 176.300 0.131 0.000 1.068 124 M CA 2.145 57.443 55.300 -0.003 0.000 1.109 124 M CB -0.469 32.111 32.600 -0.034 0.000 1.342 124 M HN 0.337 nan 8.290 nan 0.000 0.405 125 H N -0.265 118.989 119.070 0.306 0.000 2.353 125 H HA -0.126 4.473 4.556 0.072 0.000 0.300 125 H C 1.997 177.331 175.328 0.011 0.000 1.090 125 H CA 1.686 57.825 56.048 0.152 0.000 1.327 125 H CB 0.017 29.763 29.762 -0.028 0.000 1.383 125 H HN 0.451 nan 8.280 nan 0.000 0.508 126 E N 0.458 120.727 120.200 0.115 0.000 2.077 126 E HA -0.154 4.238 4.350 0.070 0.000 0.193 126 E C 2.089 178.704 176.600 0.024 0.000 0.989 126 E CA 1.027 57.448 56.400 0.035 0.000 0.800 126 E CB -0.035 29.672 29.700 0.011 0.000 0.746 126 E HN 0.442 nan 8.360 nan 0.000 0.452 127 L N 0.575 121.805 121.223 0.012 0.000 2.056 127 L HA -0.114 4.268 4.340 0.070 0.000 0.207 127 L C 2.617 179.586 176.870 0.166 0.000 1.078 127 L CA 0.882 55.753 54.840 0.052 0.000 0.749 127 L CB -0.468 41.503 42.059 -0.147 0.000 0.901 127 L HN 0.141 nan 8.230 nan 0.000 0.433 128 A N -0.169 122.701 122.820 0.082 0.000 1.933 128 A HA -0.166 4.196 4.320 0.070 0.000 0.218 128 A C 2.085 179.664 177.584 -0.008 0.000 1.175 128 A CA 1.273 53.337 52.037 0.045 0.000 0.628 128 A CB -0.311 18.763 19.000 0.124 0.000 0.814 128 A HN 0.379 nan 8.150 nan 0.000 0.444 129 E N 0.452 120.569 120.200 -0.138 0.000 2.409 129 E HA -0.140 4.252 4.350 0.070 0.000 0.198 129 E C 1.413 178.015 176.600 0.004 0.000 1.024 129 E CA 0.850 57.115 56.400 -0.225 0.000 0.861 129 E CB -0.268 29.313 29.700 -0.200 0.000 0.788 129 E HN 0.670 nan 8.360 nan 0.000 0.521 130 K N 0.714 121.164 120.400 0.084 0.000 2.439 130 K HA -0.025 4.337 4.320 0.070 0.000 0.197 130 K C 0.081 176.769 176.600 0.147 0.000 1.041 130 K CA 0.035 56.408 56.287 0.143 0.000 0.970 130 K CB -0.022 32.625 32.500 0.244 0.000 0.773 130 K HN -0.041 nan 8.250 nan 0.000 0.479 131 N N 0.923 119.684 118.700 0.102 0.000 2.725 131 N HA -0.199 4.583 4.740 0.070 0.000 0.251 131 N C -0.884 174.657 175.510 0.051 0.000 1.031 131 N CA 1.063 54.136 53.050 0.038 0.000 0.720 131 N CB -1.928 36.587 38.487 0.046 0.000 0.930 131 N HN 0.395 nan 8.380 nan 0.000 0.543 132 Y N -1.366 118.997 120.300 0.105 0.000 2.301 132 Y HA 0.593 5.184 4.550 0.070 0.000 0.328 132 Y C 0.513 176.459 175.900 0.076 0.000 1.242 132 Y CA -1.263 56.889 58.100 0.088 0.000 1.323 132 Y CB 0.751 39.278 38.460 0.111 0.000 1.266 132 Y HN -0.078 nan 8.280 nan 0.000 0.527 133 D N 1.673 122.230 120.400 0.262 0.000 2.345 133 D HA 0.233 4.915 4.640 0.070 0.000 0.247 133 D C -0.662 175.768 176.300 0.218 0.000 1.108 133 D CA -0.158 53.941 54.000 0.166 0.000 0.894 133 D CB 1.852 42.719 40.800 0.112 0.000 1.203 133 D HN 0.458 nan 8.370 nan 0.000 0.430 134 V N 3.262 123.240 119.914 0.108 0.000 2.407 134 V HA 0.204 4.366 4.120 0.070 0.000 0.278 134 V C 0.195 176.336 176.094 0.077 0.000 1.037 134 V CA -0.608 61.707 62.300 0.024 0.000 0.900 134 V CB 1.012 32.823 31.823 -0.019 0.000 0.983 134 V HN 0.287 nan 8.190 nan 0.000 0.459 135 I N 5.490 126.112 120.570 0.087 0.000 2.339 135 I HA 0.410 4.622 4.170 0.070 0.000 0.290 135 I C 0.112 176.296 176.117 0.112 0.000 0.994 135 I CA -0.189 61.159 61.300 0.080 0.000 1.191 135 I CB 1.331 39.341 38.000 0.017 0.000 1.343 135 I HN 0.502 nan 8.210 nan 0.000 0.458 136 K N 6.595 126.991 120.400 -0.007 0.000 2.159 136 K HA 0.588 4.950 4.320 0.070 0.000 0.266 136 K C -0.777 175.761 176.600 -0.103 0.000 0.975 136 K CA -0.753 55.415 56.287 -0.199 0.000 0.865 136 K CB 1.079 33.408 32.500 -0.286 0.000 1.087 136 K HN 0.588 nan 8.250 nan 0.000 0.446 137 K N 3.904 124.249 120.400 -0.092 0.000 2.565 137 K HA 0.228 4.590 4.320 0.070 0.000 0.249 137 K C -1.418 175.162 176.600 -0.034 0.000 0.958 137 K CA -0.665 55.612 56.287 -0.017 0.000 0.806 137 K CB 1.319 33.868 32.500 0.081 0.000 1.194 137 K HN 0.486 nan 8.250 nan 0.000 0.434 138 K N 3.217 123.600 120.400 -0.028 0.000 2.227 138 K HA 0.289 4.651 4.320 0.070 0.000 0.280 138 K C -0.043 176.570 176.600 0.023 0.000 1.041 138 K CA -0.655 55.630 56.287 -0.002 0.000 0.905 138 K CB 1.410 33.914 32.500 0.007 0.000 1.068 138 K HN 0.452 nan 8.250 nan 0.000 0.470 139 V N -0.851 119.087 119.914 0.040 0.000 3.164 139 V HA 0.556 4.719 4.120 0.070 0.000 0.313 139 V C 0.013 176.160 176.094 0.087 0.000 1.188 139 V CA -1.056 61.275 62.300 0.051 0.000 1.058 139 V CB 1.582 33.425 31.823 0.035 0.000 1.110 139 V HN 0.795 nan 8.190 nan 0.000 0.453 140 S N -0.397 115.366 115.700 0.106 0.000 2.614 140 S HA 0.187 4.699 4.470 0.070 0.000 0.265 140 S C 0.430 175.169 174.600 0.231 0.000 1.303 140 S CA 0.376 58.683 58.200 0.178 0.000 1.000 140 S CB 0.596 63.910 63.200 0.191 0.000 0.935 140 S HN 1.211 nan 8.310 nan 0.000 0.551 141 W N 1.614 122.993 121.300 0.131 0.000 2.318 141 W HA -0.230 4.475 4.660 0.075 0.000 0.313 141 W C 2.393 179.016 176.519 0.173 0.000 1.221 141 W CA 2.157 59.599 57.345 0.161 0.000 1.266 141 W CB -0.587 29.009 29.460 0.228 0.000 1.150 141 W HN 1.002 nan 8.180 nan 0.000 0.496 142 H N 0.177 119.458 119.070 0.352 0.000 2.389 142 H HA -0.138 4.461 4.556 0.072 0.000 0.299 142 H C 1.861 177.159 175.328 -0.050 0.000 1.081 142 H CA 2.105 58.211 56.048 0.097 0.000 1.345 142 H CB -0.144 29.772 29.762 0.258 0.000 1.393 142 H HN 0.325 nan 8.280 nan 0.000 0.520 143 E N 0.179 120.357 120.200 -0.037 0.000 2.077 143 E HA -0.137 4.255 4.350 0.070 0.000 0.193 143 E C 2.388 178.869 176.600 -0.197 0.000 0.989 143 E CA 0.817 57.145 56.400 -0.119 0.000 0.800 143 E CB -0.013 29.683 29.700 -0.008 0.000 0.746 143 E HN 0.513 nan 8.360 nan 0.000 0.452 144 A N 1.333 124.058 122.820 -0.159 0.000 1.898 144 A HA -0.178 4.184 4.320 0.070 0.000 0.216 144 A C 2.087 179.569 177.584 -0.172 0.000 1.181 144 A CA 1.322 53.277 52.037 -0.137 0.000 0.620 144 A CB -0.386 18.593 19.000 -0.035 0.000 0.819 144 A HN 0.059 nan 8.150 nan 0.000 0.442 145 R N -0.245 120.034 120.500 -0.368 0.000 2.081 145 R HA -0.144 4.238 4.340 0.070 0.000 0.235 145 R C 2.056 178.179 176.300 -0.294 0.000 1.131 145 R CA 1.704 57.573 56.100 -0.385 0.000 0.960 145 R CB -0.237 29.652 30.300 -0.685 0.000 0.856 145 R HN 0.672 nan 8.270 nan 0.000 0.436 146 E N -0.860 119.093 120.200 -0.412 0.000 2.106 146 E HA -0.138 4.255 4.350 0.070 0.000 0.192 146 E C 1.834 178.278 176.600 -0.259 0.000 0.984 146 E CA 1.634 57.836 56.400 -0.329 0.000 0.806 146 E CB 0.031 29.498 29.700 -0.388 0.000 0.750 146 E HN 0.375 nan 8.360 nan 0.000 0.458 147 T N 0.667 115.027 114.554 -0.324 0.000 2.684 147 T HA -0.149 4.243 4.350 0.070 0.000 0.267 147 T C 1.457 175.848 174.700 -0.516 0.000 1.036 147 T CA 1.220 63.054 62.100 -0.443 0.000 1.148 147 T CB -0.262 68.229 68.868 -0.627 0.000 0.863 147 T HN 0.092 nan 8.240 nan 0.000 0.436 148 F N 1.218 121.052 119.950 -0.194 0.000 2.293 148 F HA 0.278 4.843 4.527 0.063 0.000 0.297 148 F C 2.547 178.258 175.800 -0.149 0.000 1.089 148 F CA 0.225 58.119 58.000 -0.176 0.000 1.377 148 F CB -0.891 38.005 39.000 -0.174 0.000 1.051 148 F HN 0.104 nan 8.300 nan 0.000 0.511 149 A N 0.340 123.154 122.820 -0.010 0.000 1.933 149 A HA -0.190 4.172 4.320 0.070 0.000 0.218 149 A C 2.101 179.651 177.584 -0.057 0.000 1.175 149 A CA 1.854 53.868 52.037 -0.039 0.000 0.628 149 A CB -0.734 18.227 19.000 -0.065 0.000 0.814 149 A HN 0.321 nan 8.150 nan 0.000 0.444 150 N N -0.327 118.317 118.700 -0.092 0.000 2.309 150 N HA -0.076 4.706 4.740 0.070 0.000 0.182 150 N C 1.479 176.935 175.510 -0.090 0.000 1.018 150 N CA 0.857 53.852 53.050 -0.091 0.000 0.876 150 N CB -0.259 38.161 38.487 -0.111 0.000 0.972 150 N HN 0.515 nan 8.380 nan 0.000 0.434 151 R N -0.172 120.273 120.500 -0.092 0.000 2.310 151 R HA 0.127 4.509 4.340 0.070 0.000 0.202 151 R C 0.846 177.113 176.300 -0.055 0.000 0.933 151 R CA 0.326 56.377 56.100 -0.080 0.000 1.054 151 R CB 0.188 30.436 30.300 -0.086 0.000 0.985 151 R HN 0.126 nan 8.270 nan 0.000 0.489 152 G N 1.566 110.338 108.800 -0.045 0.000 2.179 152 G HA2 -0.260 3.742 3.960 0.070 0.000 0.257 152 G HA3 -0.260 3.742 3.960 0.070 0.000 0.257 152 G C -0.192 174.696 174.900 -0.020 0.000 1.010 152 G CA -0.024 45.049 45.100 -0.044 0.000 0.736 152 G HN 0.289 nan 8.290 nan 0.000 0.513 153 E N 0.924 121.138 120.200 0.023 0.000 1.892 153 E HA 0.319 4.711 4.350 0.070 0.000 0.271 153 E C 1.335 177.920 176.600 -0.025 0.000 1.146 153 E CA 0.273 56.696 56.400 0.037 0.000 1.096 153 E CB 0.388 30.164 29.700 0.126 0.000 1.155 153 E HN 0.324 nan 8.360 nan 0.000 0.458 154 S N 0.717 116.359 115.700 -0.097 0.000 2.419 154 S HA -0.155 4.357 4.470 0.070 0.000 0.233 154 S C 1.351 175.753 174.600 -0.329 0.000 1.016 154 S CA 1.007 59.075 58.200 -0.221 0.000 0.974 154 S CB -0.174 62.834 63.200 -0.320 0.000 0.786 154 S HN 0.524 nan 8.310 nan 0.000 0.492 155 Y N 1.607 121.753 120.300 -0.256 0.000 2.286 155 Y HA 0.054 4.631 4.550 0.046 0.000 0.293 155 Y C 2.376 178.162 175.900 -0.189 0.000 1.124 155 Y CA 0.601 58.477 58.100 -0.373 0.000 1.178 155 Y CB -0.127 37.934 38.460 -0.665 0.000 1.010 155 Y HN 0.010 nan 8.280 nan 0.000 0.536 156 K N -0.046 120.284 120.400 -0.115 0.000 2.097 156 K HA -0.090 4.272 4.320 0.070 0.000 0.205 156 K C 2.118 178.597 176.600 -0.201 0.000 1.050 156 K CA 0.956 57.051 56.287 -0.321 0.000 0.938 156 K CB -0.893 31.052 32.500 -0.926 0.000 0.718 156 K HN 0.210 nan 8.250 nan 0.000 0.442 157 V N 1.156 121.002 119.914 -0.113 0.000 2.358 157 V HA -0.197 3.965 4.120 0.070 0.000 0.246 157 V C 2.571 178.663 176.094 -0.003 0.000 1.047 157 V CA 1.978 64.240 62.300 -0.063 0.000 1.035 157 V CB -0.456 31.338 31.823 -0.048 0.000 0.658 157 V HN 0.356 nan 8.190 nan 0.000 0.452 158 S N -0.494 115.225 115.700 0.032 0.000 2.382 158 S HA -0.127 4.385 4.470 0.070 0.000 0.228 158 S C 1.919 176.632 174.600 0.189 0.000 1.027 158 S CA 1.456 59.738 58.200 0.137 0.000 0.991 158 S CB -0.338 62.999 63.200 0.228 0.000 0.823 158 S HN 0.522 nan 8.310 nan 0.000 0.469 159 I N 1.135 121.816 120.570 0.184 0.000 2.226 159 I HA -0.147 4.065 4.170 0.070 0.000 0.245 159 I C 2.139 178.332 176.117 0.128 0.000 1.100 159 I CA 0.696 62.095 61.300 0.166 0.000 1.374 159 I CB -0.257 37.821 38.000 0.130 0.000 1.057 159 I HN 0.317 nan 8.210 nan 0.000 0.413 160 L N 0.327 121.593 121.223 0.071 0.000 2.046 160 L HA -0.232 4.150 4.340 0.070 0.000 0.208 160 L C 2.155 179.266 176.870 0.401 0.000 1.077 160 L CA 1.930 56.834 54.840 0.108 0.000 0.747 160 L CB -1.375 40.522 42.059 -0.271 0.000 0.896 160 L HN 0.261 nan 8.230 nan 0.000 0.432 161 D N -0.492 120.086 120.400 0.297 0.000 2.144 161 D HA -0.152 4.530 4.640 0.070 0.000 0.200 161 D C 2.024 178.446 176.300 0.203 0.000 0.978 161 D CA 1.105 55.316 54.000 0.351 0.000 0.833 161 D CB 0.252 41.197 40.800 0.242 0.000 0.961 161 D HN 0.479 nan 8.370 nan 0.000 0.470 162 E N -0.657 119.637 120.200 0.156 0.000 2.372 162 E HA 0.098 4.490 4.350 0.070 0.000 0.201 162 E C 0.708 177.349 176.600 0.067 0.000 0.938 162 E CA 0.131 56.585 56.400 0.089 0.000 0.944 162 E CB 0.240 29.986 29.700 0.076 0.000 0.937 162 E HN 0.225 nan 8.360 nan 0.000 0.495 163 N N -0.008 118.751 118.700 0.099 0.000 2.171 163 N HA 0.235 5.017 4.740 0.070 0.000 0.212 163 N C -0.512 175.056 175.510 0.096 0.000 1.184 163 N CA 0.055 53.150 53.050 0.076 0.000 0.888 163 N CB 1.442 39.970 38.487 0.067 0.000 1.038 163 N HN -0.064 nan 8.380 nan 0.000 0.517 164 I N 0.858 121.521 120.570 0.154 0.000 2.499 164 I HA 0.477 4.689 4.170 0.070 0.000 0.288 164 I C -0.372 175.834 176.117 0.150 0.000 1.048 164 I CA -1.208 60.207 61.300 0.192 0.000 1.062 164 I CB 1.817 39.984 38.000 0.279 0.000 1.238 164 I HN -0.059 nan 8.210 nan 0.000 0.426 165 A N 4.538 127.386 122.820 0.046 0.000 2.445 165 A HA 0.155 4.517 4.320 0.070 0.000 0.242 165 A C 1.010 178.499 177.584 -0.158 0.000 1.075 165 A CA 0.037 52.011 52.037 -0.105 0.000 0.777 165 A CB 0.067 19.044 19.000 -0.040 0.000 1.013 165 A HN 0.812 nan 8.150 nan 0.000 0.493 166 H N 0.997 119.835 119.070 -0.387 0.000 2.457 166 H HA -0.128 4.470 4.556 0.070 0.000 0.297 166 H C 1.266 176.530 175.328 -0.107 0.000 1.092 166 H CA 1.944 57.686 56.048 -0.511 0.000 1.309 166 H CB 0.131 29.576 29.762 -0.527 0.000 1.382 166 H HN 0.877 nan 8.280 nan 0.000 0.535 167 D N 0.199 120.638 120.400 0.065 0.000 2.339 167 D HA -0.049 4.633 4.640 0.070 0.000 0.217 167 D C -0.094 176.266 176.300 0.100 0.000 1.050 167 D CA -0.059 53.987 54.000 0.077 0.000 0.856 167 D CB 0.092 40.917 40.800 0.041 0.000 0.922 167 D HN 0.102 nan 8.370 nan 0.000 0.518 168 D N 1.198 121.674 120.400 0.127 0.000 2.329 168 D HA 0.172 4.854 4.640 0.070 0.000 0.246 168 D C 0.249 176.655 176.300 0.176 0.000 1.111 168 D CA 0.006 54.087 54.000 0.136 0.000 0.941 168 D CB 1.136 42.020 40.800 0.142 0.000 1.169 168 D HN -0.126 nan 8.370 nan 0.000 0.441 169 K N 2.013 122.496 120.400 0.138 0.000 2.404 169 K HA 0.370 4.732 4.320 0.070 0.000 0.257 169 K C -2.451 174.223 176.600 0.122 0.000 1.026 169 K CA -1.883 54.483 56.287 0.131 0.000 0.951 169 K CB 0.934 33.490 32.500 0.093 0.000 1.203 169 K HN 0.089 nan 8.250 nan 0.000 0.446 170 P HA 0.001 nan 4.420 nan 0.000 0.266 170 P C 0.212 177.566 177.300 0.090 0.000 1.195 170 P CA 0.001 63.174 63.100 0.121 0.000 0.768 170 P CB 0.640 32.407 31.700 0.111 0.000 0.838 171 G N 2.837 111.704 108.800 0.112 0.000 2.320 171 G HA2 0.483 4.485 3.960 0.070 0.000 0.300 171 G HA3 0.483 4.485 3.960 0.070 0.000 0.300 171 G C -1.041 173.873 174.900 0.023 0.000 1.126 171 G CA -0.224 44.904 45.100 0.048 0.000 0.896 171 G HN 0.267 nan 8.290 nan 0.000 0.436 172 L N 2.195 123.335 121.223 -0.138 0.000 2.309 172 L HA 0.476 4.858 4.340 0.070 0.000 0.282 172 L C -0.771 175.868 176.870 -0.385 0.000 1.036 172 L CA -0.948 53.777 54.840 -0.192 0.000 0.806 172 L CB 1.318 43.225 42.059 -0.254 0.000 1.220 172 L HN 0.461 nan 8.230 nan 0.000 0.429 173 Y N 2.634 122.808 120.300 -0.210 0.000 2.326 173 Y HA 0.530 5.121 4.550 0.069 0.000 0.331 173 Y C -0.657 175.124 175.900 -0.198 0.000 0.962 173 Y CA -0.525 57.538 58.100 -0.062 0.000 1.167 173 Y CB 1.154 39.666 38.460 0.088 0.000 1.148 173 Y HN 0.299 nan 8.280 nan 0.000 0.463 174 F N 3.074 123.040 119.950 0.027 0.000 2.410 174 F HA 0.364 4.934 4.527 0.073 0.000 0.349 174 F C 0.374 176.133 175.800 -0.068 0.000 1.117 174 F CA -0.643 57.343 58.000 -0.024 0.000 1.104 174 F CB 0.785 39.726 39.000 -0.098 0.000 1.122 174 F HN 0.430 nan 8.300 nan 0.000 0.483 175 H N 4.611 123.724 119.070 0.071 0.000 2.645 175 H HA 0.230 4.830 4.556 0.074 0.000 0.257 175 H C 0.220 175.208 175.328 -0.566 0.000 1.269 175 H CA -0.282 55.721 56.048 -0.075 0.000 1.409 175 H CB 0.588 30.402 29.762 0.087 0.000 1.434 175 H HN 0.825 nan 8.280 nan 0.000 0.505 176 E N 0.919 120.884 120.200 -0.392 0.000 3.213 176 E HA -0.292 4.100 4.350 0.070 0.000 0.374 176 E C 1.381 177.889 176.600 -0.153 0.000 1.500 176 E CA 1.573 57.784 56.400 -0.316 0.000 1.497 176 E CB -0.682 28.774 29.700 -0.406 0.000 1.692 176 E HN 0.692 nan 8.360 nan 0.000 0.494 177 E N 1.774 121.894 120.200 -0.133 0.000 2.435 177 E HA -0.087 4.305 4.350 0.070 0.000 0.195 177 E C 0.582 177.163 176.600 -0.032 0.000 1.029 177 E CA 0.554 56.929 56.400 -0.042 0.000 0.865 177 E CB -0.087 29.612 29.700 -0.002 0.000 0.833 177 E HN 0.417 nan 8.360 nan 0.000 0.510 178 Y N 1.161 121.306 120.300 -0.258 0.000 2.301 178 Y HA 0.378 4.963 4.550 0.058 0.000 0.325 178 Y C -0.526 175.259 175.900 -0.191 0.000 1.203 178 Y CA -0.645 57.320 58.100 -0.225 0.000 1.255 178 Y CB 1.144 39.407 38.460 -0.329 0.000 1.232 178 Y HN -0.225 nan 8.280 nan 0.000 0.501 179 V N 5.710 125.022 119.914 -1.003 0.000 2.760 179 V HA 0.369 4.531 4.120 0.070 0.000 0.309 179 V C -0.920 174.623 176.094 -0.918 0.000 1.077 179 V CA -0.988 60.768 62.300 -0.905 0.000 0.910 179 V CB 1.788 33.031 31.823 -0.967 0.000 1.008 179 V HN 0.816 nan 8.190 nan 0.000 0.424 180 D N 2.313 122.368 120.400 -0.575 0.000 2.566 180 D HA 0.633 5.315 4.640 0.070 0.000 0.254 180 D C -1.195 175.105 176.300 0.000 0.000 1.090 180 D CA -0.628 53.175 54.000 -0.330 0.000 1.034 180 D CB 2.608 42.942 40.800 -0.776 0.000 1.434 180 D HN 0.576 nan 8.370 nan 0.000 0.509 181 M N 1.531 121.169 119.600 0.063 0.000 2.326 181 M HA 0.510 5.032 4.480 0.070 0.000 0.306 181 M C -1.734 174.684 176.300 0.197 0.000 1.054 181 M CA -0.239 55.161 55.300 0.166 0.000 0.922 181 M CB 1.333 33.971 32.600 0.064 0.000 1.632 181 M HN 0.488 nan 8.290 nan 0.000 0.436 182 C N 2.872 122.365 119.300 0.322 0.000 3.292 182 C HA 0.473 4.975 4.460 0.070 0.000 0.338 182 C C 0.781 175.965 174.990 0.323 0.000 1.323 182 C CA -0.539 58.644 59.018 0.273 0.000 1.232 182 C CB 2.227 30.067 27.740 0.167 0.000 1.517 182 C HN 1.102 nan 8.230 nan 0.000 0.470 183 R N 1.388 122.012 120.500 0.207 0.000 2.210 183 R HA 0.310 4.692 4.340 0.070 0.000 0.203 183 R C 1.373 177.770 176.300 0.162 0.000 1.010 183 R CA 1.065 57.274 56.100 0.181 0.000 1.008 183 R CB -0.222 30.149 30.300 0.118 0.000 0.923 183 R HN 1.243 nan 8.270 nan 0.000 0.469 184 G N 1.485 110.306 108.800 0.035 0.000 2.601 184 G HA2 -0.279 3.723 3.960 0.070 0.000 0.261 184 G HA3 -0.279 3.723 3.960 0.070 0.000 0.261 184 G C -2.293 172.531 174.900 -0.127 0.000 1.289 184 G CA -0.742 44.238 45.100 -0.199 0.000 0.920 184 G HN 0.128 nan 8.290 nan 0.000 0.571 185 P HA 0.506 nan 4.420 nan 0.000 0.273 185 P C -0.224 176.750 177.300 -0.543 0.000 1.250 185 P CA 0.081 63.078 63.100 -0.171 0.000 0.793 185 P CB 0.467 32.109 31.700 -0.097 0.000 1.011 186 H N -2.018 116.922 119.070 -0.216 0.000 2.834 186 H HA 0.424 5.023 4.556 0.071 0.000 0.369 186 H C -0.399 174.851 175.328 -0.130 0.000 1.174 186 H CA -1.010 54.864 56.048 -0.290 0.000 1.165 186 H CB 1.105 30.575 29.762 -0.486 0.000 1.820 186 H HN 0.156 nan 8.280 nan 0.000 0.558 187 V N 0.423 120.327 119.914 -0.016 0.000 3.139 187 V HA 0.107 4.269 4.120 0.070 0.000 0.307 187 V C -2.123 173.995 176.094 0.040 0.000 1.095 187 V CA -0.955 61.309 62.300 -0.060 0.000 1.160 187 V CB 0.654 32.474 31.823 -0.004 0.000 1.003 187 V HN 0.757 nan 8.190 nan 0.000 0.489 188 P HA 0.145 nan 4.420 nan 0.000 0.227 188 P C 0.018 177.395 177.300 0.128 0.000 1.161 188 P CA 0.893 64.050 63.100 0.096 0.000 0.788 188 P CB 0.123 31.881 31.700 0.097 0.000 0.822 189 N N -2.227 116.581 118.700 0.181 0.000 2.504 189 N HA 0.173 4.955 4.740 0.070 0.000 0.268 189 N C 0.447 175.990 175.510 0.056 0.000 1.184 189 N CA -0.407 52.696 53.050 0.089 0.000 0.875 189 N CB 0.633 39.173 38.487 0.089 0.000 1.630 189 N HN -0.409 nan 8.380 nan 0.000 0.486 190 M N 1.431 120.930 119.600 -0.168 0.000 2.700 190 M HA -0.003 4.519 4.480 0.070 0.000 0.249 190 M C 1.725 177.978 176.300 -0.079 0.000 1.082 190 M CA 0.766 55.965 55.300 -0.168 0.000 1.077 190 M CB -1.286 31.028 32.600 -0.476 0.000 1.477 190 M HN 0.651 nan 8.290 nan 0.000 0.529 191 R N 0.046 120.436 120.500 -0.184 0.000 2.193 191 R HA -0.140 4.242 4.340 0.070 0.000 0.229 191 R C 1.216 177.101 176.300 -0.692 0.000 1.110 191 R CA 1.294 57.087 56.100 -0.511 0.000 0.988 191 R CB -0.188 29.813 30.300 -0.498 0.000 0.871 191 R HN 0.197 nan 8.270 nan 0.000 0.458 192 F N -0.747 119.053 119.950 -0.249 0.000 2.780 192 F HA 0.092 4.660 4.527 0.069 0.000 0.299 192 F C 0.871 176.582 175.800 -0.149 0.000 1.146 192 F CA 0.083 57.974 58.000 -0.181 0.000 1.428 192 F CB 0.502 39.443 39.000 -0.099 0.000 1.115 192 F HN 0.028 nan 8.300 nan 0.000 0.583 193 C N -0.275 119.043 119.300 0.030 0.000 2.513 193 C HA 0.262 4.764 4.460 0.070 0.000 0.281 193 C C 1.354 176.502 174.990 0.264 0.000 1.501 193 C CA -0.419 58.651 59.018 0.087 0.000 1.749 193 C CB -1.829 25.922 27.740 0.017 0.000 2.955 193 C HN 0.305 nan 8.230 nan 0.000 0.532 194 H N -0.766 118.208 119.070 -0.160 0.000 2.562 194 H HA 0.099 4.697 4.556 0.070 0.000 0.267 194 H C 0.223 175.284 175.328 -0.445 0.000 0.959 194 H CA 0.744 56.639 56.048 -0.255 0.000 1.204 194 H CB -0.170 29.297 29.762 -0.491 0.000 1.430 194 H HN 0.611 nan 8.280 nan 0.000 0.545 195 H N 0.382 119.379 119.070 -0.123 0.000 2.690 195 H HA 0.376 4.974 4.556 0.070 0.000 0.280 195 H C -0.744 174.009 175.328 -0.959 0.000 1.138 195 H CA -0.718 54.871 56.048 -0.765 0.000 1.241 195 H CB 0.107 29.179 29.762 -1.149 0.000 1.394 195 H HN 0.095 nan 8.280 nan 0.000 0.489 196 F N 0.103 119.729 119.950 -0.540 0.000 2.817 196 F HA 0.605 5.175 4.527 0.071 0.000 0.317 196 F C -1.981 173.949 175.800 0.217 0.000 1.168 196 F CA -1.432 56.481 58.000 -0.145 0.000 0.911 196 F CB 1.615 40.636 39.000 0.035 0.000 1.337 196 F HN 0.291 nan 8.300 nan 0.000 0.464 197 K N 1.315 122.062 120.400 0.579 0.000 2.568 197 K HA 0.696 5.058 4.320 0.070 0.000 0.273 197 K C -2.343 174.508 176.600 0.419 0.000 0.951 197 K CA -0.989 55.565 56.287 0.446 0.000 0.854 197 K CB 2.411 35.144 32.500 0.388 0.000 1.424 197 K HN 0.860 nan 8.250 nan 0.000 0.427 198 L N 2.794 124.212 121.223 0.325 0.000 2.343 198 L HA 0.416 4.798 4.340 0.070 0.000 0.275 198 L C 0.478 177.442 176.870 0.157 0.000 1.056 198 L CA -1.064 53.909 54.840 0.222 0.000 0.804 198 L CB 1.357 43.550 42.059 0.224 0.000 1.203 198 L HN 0.715 nan 8.230 nan 0.000 0.440 199 M N 1.485 121.154 119.600 0.115 0.000 2.315 199 M HA 0.366 4.889 4.480 0.070 0.000 0.212 199 M C -0.027 176.327 176.300 0.090 0.000 1.408 199 M CA -0.044 55.308 55.300 0.087 0.000 1.875 199 M CB -0.582 32.046 32.600 0.047 0.000 1.110 199 M HN 0.338 nan 8.290 nan 0.000 0.905 200 K N 2.040 122.495 120.400 0.091 0.000 2.267 200 K HA 0.567 4.929 4.320 0.070 0.000 0.236 200 K C -0.577 176.124 176.600 0.169 0.000 1.030 200 K CA -0.260 56.083 56.287 0.093 0.000 0.930 200 K CB 0.510 33.034 32.500 0.039 0.000 1.182 200 K HN 0.635 nan 8.250 nan 0.000 0.474 201 T N -3.243 111.379 114.554 0.113 0.000 2.932 201 T HA 0.839 5.231 4.350 0.070 0.000 0.289 201 T C -0.516 174.233 174.700 0.082 0.000 1.039 201 T CA -0.727 61.426 62.100 0.089 0.000 1.024 201 T CB 1.619 70.496 68.868 0.015 0.000 1.090 201 T HN 0.856 nan 8.240 nan 0.000 0.496 202 A N 0.536 123.384 122.820 0.047 0.000 2.593 202 A HA 0.942 5.304 4.320 0.070 0.000 0.290 202 A C 0.016 177.563 177.584 -0.061 0.000 1.126 202 A CA -0.665 51.385 52.037 0.022 0.000 0.695 202 A CB 1.120 20.190 19.000 0.117 0.000 1.290 202 A HN 1.382 nan 8.150 nan 0.000 0.414 203 G N -0.775 107.971 108.800 -0.090 0.000 2.400 203 G HA2 0.712 4.714 3.960 0.070 0.000 0.301 203 G HA3 0.712 4.714 3.960 0.070 0.000 0.301 203 G C -0.313 174.476 174.900 -0.185 0.000 1.154 203 G CA 0.239 45.244 45.100 -0.158 0.000 0.852 203 G HN 1.893 nan 8.290 nan 0.000 0.511 204 A N 1.470 124.167 122.820 -0.204 0.000 2.429 204 A HA 0.587 4.949 4.320 0.070 0.000 0.289 204 A C -1.294 176.243 177.584 -0.078 0.000 1.043 204 A CA -0.687 51.267 52.037 -0.139 0.000 0.722 204 A CB 0.789 19.730 19.000 -0.098 0.000 1.243 204 A HN 0.583 nan 8.150 nan 0.000 0.415 205 Y N 1.472 121.811 120.300 0.065 0.000 2.425 205 Y HA 0.147 4.739 4.550 0.071 0.000 0.331 205 Y C 0.866 176.880 175.900 0.190 0.000 1.157 205 Y CA 0.332 58.501 58.100 0.115 0.000 1.372 205 Y CB 0.656 39.161 38.460 0.075 0.000 1.253 205 Y HN 0.721 nan 8.280 nan 0.000 0.536 206 W N 5.965 127.399 121.300 0.225 0.000 2.322 206 W HA 0.073 4.794 4.660 0.102 0.000 0.328 206 W C 0.269 176.884 176.519 0.160 0.000 1.395 206 W CA -0.449 57.003 57.345 0.178 0.000 1.267 206 W CB 0.337 29.952 29.460 0.259 0.000 1.259 206 W HN 0.797 nan 8.180 nan 0.000 0.560 207 R N 3.309 123.544 120.500 -0.441 0.000 3.953 207 R HA -0.218 4.164 4.340 0.070 0.000 0.340 207 R C 1.072 177.264 176.300 -0.181 0.000 1.195 207 R CA 1.002 56.788 56.100 -0.523 0.000 0.929 207 R CB -2.102 27.739 30.300 -0.765 0.000 1.402 207 R HN 1.053 nan 8.270 nan 0.000 0.540 208 G N 0.490 109.281 108.800 -0.016 0.000 2.168 208 G HA2 -0.334 3.668 3.960 0.070 0.000 0.257 208 G HA3 -0.334 3.668 3.960 0.070 0.000 0.257 208 G C -0.292 174.616 174.900 0.012 0.000 0.997 208 G CA 0.423 45.552 45.100 0.048 0.000 0.708 208 G HN 0.497 nan 8.290 nan 0.000 0.520 209 D N 0.516 120.904 120.400 -0.020 0.000 2.329 209 D HA 0.469 5.151 4.640 0.070 0.000 0.232 209 D C 1.773 177.891 176.300 -0.303 0.000 1.088 209 D CA 0.266 54.199 54.000 -0.112 0.000 0.835 209 D CB 0.995 41.749 40.800 -0.078 0.000 1.078 209 D HN 0.224 nan 8.370 nan 0.000 0.495 210 S N 3.266 118.631 115.700 -0.559 0.000 2.500 210 S HA -0.127 4.385 4.470 0.070 0.000 0.239 210 S C 1.129 175.351 174.600 -0.629 0.000 0.989 210 S CA 0.463 57.952 58.200 -1.185 0.000 0.951 210 S CB -0.001 62.761 63.200 -0.731 0.000 0.759 210 S HN 0.432 nan 8.310 nan 0.000 0.523 211 N N 1.891 120.423 118.700 -0.280 0.000 2.424 211 N HA 0.149 4.931 4.740 0.070 0.000 0.178 211 N C -0.038 175.470 175.510 -0.003 0.000 1.060 211 N CA 0.233 53.219 53.050 -0.107 0.000 0.901 211 N CB -0.246 38.206 38.487 -0.058 0.000 0.979 211 N HN 0.445 nan 8.380 nan 0.000 0.451 212 N N 1.050 119.774 118.700 0.039 0.000 2.447 212 N HA 0.069 4.851 4.740 0.070 0.000 0.271 212 N C 0.227 175.932 175.510 0.325 0.000 1.226 212 N CA -0.269 52.911 53.050 0.216 0.000 0.980 212 N CB 1.033 39.721 38.487 0.335 0.000 1.206 212 N HN -0.030 nan 8.380 nan 0.000 0.558 213 K N 0.614 121.221 120.400 0.344 0.000 2.382 213 K HA 0.063 4.425 4.320 0.070 0.000 0.275 213 K C -0.069 176.728 176.600 0.328 0.000 1.009 213 K CA -0.029 56.436 56.287 0.297 0.000 0.970 213 K CB 0.486 33.121 32.500 0.224 0.000 0.934 213 K HN 0.477 nan 8.250 nan 0.000 0.479 214 M N 6.860 126.568 119.600 0.180 0.000 2.108 214 M HA 0.181 4.704 4.480 0.070 0.000 0.347 214 M C -1.139 175.125 176.300 -0.061 0.000 1.326 214 M CA -0.438 54.810 55.300 -0.086 0.000 1.126 214 M CB 0.337 32.734 32.600 -0.338 0.000 1.606 214 M HN 0.521 nan 8.290 nan 0.000 0.462 215 L N 3.771 124.963 121.223 -0.051 0.000 2.469 215 L HA 0.367 4.749 4.340 0.070 0.000 0.253 215 L C 0.070 176.875 176.870 -0.108 0.000 1.143 215 L CA -0.837 53.952 54.840 -0.086 0.000 0.804 215 L CB 0.818 42.815 42.059 -0.104 0.000 1.214 215 L HN 0.627 nan 8.230 nan 0.000 0.476 216 Q N 1.040 120.774 119.800 -0.110 0.000 2.303 216 Q HA 0.329 4.711 4.340 0.070 0.000 0.257 216 Q C -0.732 175.212 176.000 -0.093 0.000 0.941 216 Q CA -0.386 55.353 55.803 -0.105 0.000 0.931 216 Q CB 1.897 30.569 28.738 -0.111 0.000 1.215 216 Q HN 0.303 nan 8.270 nan 0.000 0.437 217 R N 3.772 124.194 120.500 -0.130 0.000 2.221 217 R HA 0.359 4.741 4.340 0.070 0.000 0.327 217 R C -0.942 175.231 176.300 -0.211 0.000 1.033 217 R CA -0.228 55.741 56.100 -0.218 0.000 0.887 217 R CB 0.444 30.470 30.300 -0.456 0.000 1.057 217 R HN 0.584 nan 8.270 nan 0.000 0.455 218 I N 5.784 126.288 120.570 -0.109 0.000 2.328 218 I HA 0.217 4.429 4.170 0.070 0.000 0.287 218 I C -0.682 175.405 176.117 -0.049 0.000 1.012 218 I CA -0.788 60.501 61.300 -0.019 0.000 1.195 218 I CB 0.782 38.828 38.000 0.076 0.000 1.350 218 I HN 0.544 nan 8.210 nan 0.000 0.464 219 Y N 4.247 124.550 120.300 0.006 0.000 2.335 219 Y HA 0.710 5.306 4.550 0.076 0.000 0.323 219 Y C 0.938 176.694 175.900 -0.240 0.000 1.224 219 Y CA -0.104 57.942 58.100 -0.090 0.000 1.241 219 Y CB 1.766 40.178 38.460 -0.081 0.000 1.235 219 Y HN 0.611 nan 8.280 nan 0.000 0.492 220 G N 0.073 108.610 108.800 -0.437 0.000 2.645 220 G HA2 0.657 4.659 3.960 0.070 0.000 0.292 220 G HA3 0.657 4.659 3.960 0.070 0.000 0.292 220 G C -1.447 173.076 174.900 -0.628 0.000 1.415 220 G CA -0.824 43.899 45.100 -0.628 0.000 0.785 220 G HN 0.480 nan 8.290 nan 0.000 0.483 221 T N -1.011 113.511 114.554 -0.053 0.000 2.843 221 T HA 0.844 5.236 4.350 0.070 0.000 0.302 221 T C -0.654 174.448 174.700 0.671 0.000 1.232 221 T CA 0.146 62.424 62.100 0.297 0.000 1.009 221 T CB 1.799 70.837 68.868 0.285 0.000 1.254 221 T HN 1.778 nan 8.240 nan 0.000 0.504 222 A N 0.630 123.847 122.820 0.661 0.000 2.609 222 A HA 0.938 5.301 4.320 0.070 0.000 0.291 222 A C -2.232 175.716 177.584 0.608 0.000 1.096 222 A CA -1.045 51.324 52.037 0.552 0.000 0.684 222 A CB 1.282 20.505 19.000 0.372 0.000 1.282 222 A HN 1.038 nan 8.150 nan 0.000 0.412 223 W N -1.205 120.259 121.300 0.273 0.000 2.961 223 W HA 0.882 5.583 4.660 0.070 0.000 0.368 223 W C -0.421 176.240 176.519 0.236 0.000 1.213 223 W CA -0.435 57.030 57.345 0.199 0.000 1.173 223 W CB 0.960 30.505 29.460 0.142 0.000 1.487 223 W HN 1.580 nan 8.180 nan 0.000 0.585 224 A N 0.000 123.037 122.820 0.362 0.000 2.254 224 A HA 0.000 4.362 4.320 0.070 0.000 0.244 224 A CA 0.000 52.198 52.037 0.269 0.000 0.836 224 A CB 0.000 19.129 19.000 0.215 0.000 0.831 224 A HN 0.000 nan 8.150 nan 0.000 0.486