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 1m6k_1_B DATA FIRST_RESID 18 DATA SEQUENCE STDISTVASP LFEXXGTEGC FLLYDAXXST NAEIAQFNKA KCATQMAPDS DATA SEQUENCE TFXIALSLMA FDAEIIXDQK TIFKWDKTPK GMEIWNSNHT PKTWMQFSVV DATA SEQUENCE WVSQEITQKI GLNKIKNYLK DFDYGNQDFS GDXERNNGLT EAWLESSLKI DATA SEQUENCE SPEEQIQFLR KIINHNLPVK NSAIENTIEN MYLQDLDNST KLYGKTGAGF DATA SEQUENCE XTANRTLQNG WFEGFIISKS GHKYVFVSAL TGNLGSNLTS SIKAKKNAIT DATA SEQUENCE ILNTLNL 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 18 S HA 0.000 nan 4.470 nan 0.000 0.327 18 S C 0.000 174.601 174.600 0.001 0.000 1.055 18 S CA 0.000 58.173 58.200 -0.045 0.000 1.107 18 S CB 0.000 nan 63.200 nan 0.000 0.593 19 T N 1.241 115.804 114.554 0.015 0.000 2.871 19 T HA 0.460 4.812 4.350 0.004 0.000 0.296 19 T C 0.126 174.861 174.700 0.059 0.000 0.998 19 T CA 0.778 62.897 62.100 0.032 0.000 1.162 19 T CB -0.257 68.629 68.868 0.029 0.000 0.947 19 T HN 0.652 nan 8.240 nan 0.000 0.536 20 D N 2.684 123.121 120.400 0.061 0.000 2.343 20 D HA 0.249 4.891 4.640 0.004 0.000 0.255 20 D C 1.072 177.433 176.300 0.102 0.000 1.187 20 D CA -0.318 53.739 54.000 0.095 0.000 0.875 20 D CB 0.198 41.045 40.800 0.079 0.000 1.136 20 D HN 0.538 nan 8.370 nan 0.000 0.469 21 I N 0.704 121.360 120.570 0.143 0.000 3.816 21 I HA 0.230 4.402 4.170 0.004 0.000 0.334 21 I C 0.867 177.032 176.117 0.080 0.000 1.551 21 I CA -0.571 60.779 61.300 0.083 0.000 1.153 21 I CB 0.389 38.413 38.000 0.041 0.000 1.197 21 I HN 0.086 nan 8.210 nan 0.000 0.439 22 S N 1.817 117.635 115.700 0.197 0.000 2.383 22 S HA -0.199 4.273 4.470 0.004 0.000 0.229 22 S C 2.201 176.839 174.600 0.064 0.000 1.030 22 S CA 2.372 60.727 58.200 0.259 0.000 1.002 22 S CB -0.486 62.911 63.200 0.328 0.000 0.829 22 S HN 0.820 nan 8.310 nan 0.000 0.467 23 T N -0.435 114.142 114.554 0.037 0.000 2.803 23 T HA -0.051 4.301 4.350 0.004 0.000 0.269 23 T C 1.670 176.339 174.700 -0.051 0.000 1.052 23 T CA 1.356 63.456 62.100 -0.000 0.000 1.136 23 T CB -0.482 68.386 68.868 -0.001 0.000 0.864 23 T HN 0.263 nan 8.240 nan 0.000 0.467 24 V N 0.305 120.164 119.914 -0.090 0.000 3.085 24 V HA 0.540 4.662 4.120 0.004 0.000 0.245 24 V C 2.659 178.620 176.094 -0.222 0.000 1.114 24 V CA 0.914 63.131 62.300 -0.139 0.000 1.108 24 V CB -0.358 31.381 31.823 -0.140 0.000 0.798 24 V HN 0.582 nan 8.190 nan 0.000 0.471 25 A N 0.478 123.109 122.820 -0.316 0.000 1.930 25 A HA -0.064 4.258 4.320 0.004 0.000 0.215 25 A C 2.478 179.717 177.584 -0.575 0.000 1.176 25 A CA 1.775 53.497 52.037 -0.525 0.000 0.632 25 A CB -0.757 17.736 19.000 -0.845 0.000 0.819 25 A HN 0.800 nan 8.150 nan 0.000 0.445 26 S N 0.811 116.231 115.700 -0.467 0.000 2.365 26 S HA -0.127 4.345 4.470 0.004 0.000 0.225 26 S C -0.324 174.269 174.600 -0.012 0.000 1.039 26 S CA 1.787 59.936 58.200 -0.085 0.000 1.033 26 S CB -1.880 61.400 63.200 0.133 0.000 0.887 26 S HN 0.412 nan 8.310 nan 0.000 0.447 27 P HA 0.057 nan 4.420 nan 0.000 0.217 27 P C 1.480 178.716 177.300 -0.106 0.000 1.150 27 P CA 0.801 63.864 63.100 -0.062 0.000 0.832 27 P CB -0.198 31.456 31.700 -0.077 0.000 0.787 28 L N -2.950 118.152 121.223 -0.203 0.000 2.201 28 L HA -0.076 4.266 4.340 0.004 0.000 0.212 28 L C 1.579 178.194 176.870 -0.425 0.000 1.105 28 L CA 1.261 55.888 54.840 -0.354 0.000 0.775 28 L CB -0.624 41.120 42.059 -0.525 0.000 0.913 28 L HN -0.063 nan 8.230 nan 0.000 0.440 29 F N -1.120 118.773 119.950 -0.095 0.000 2.695 29 F HA 0.143 4.672 4.527 0.004 0.000 0.303 29 F C 1.508 177.335 175.800 0.045 0.000 1.091 29 F CA -0.472 57.532 58.000 0.007 0.000 1.300 29 F CB 0.014 39.079 39.000 0.108 0.000 1.071 29 F HN -0.099 nan 8.300 nan 0.000 0.578 34 T N -2.290 112.332 114.554 0.113 0.000 2.787 34 T HA 0.646 4.998 4.350 0.004 0.000 0.297 34 T C -1.786 172.981 174.700 0.112 0.000 1.221 34 T CA -0.663 61.504 62.100 0.111 0.000 1.006 34 T CB 2.710 71.668 68.868 0.150 0.000 1.328 34 T HN -0.160 nan 8.240 nan 0.000 0.509 35 E N 0.866 121.100 120.200 0.057 0.000 2.028 35 E HA 0.471 4.823 4.350 0.004 0.000 0.266 35 E C 0.252 176.826 176.600 -0.043 0.000 0.962 35 E CA -0.329 56.070 56.400 -0.002 0.000 0.784 35 E CB 0.972 30.648 29.700 -0.039 0.000 1.114 35 E HN 0.850 nan 8.360 nan 0.000 0.414 36 G N 0.792 109.549 108.800 -0.072 0.000 2.491 36 G HA2 0.535 4.497 3.960 0.004 0.000 0.327 36 G HA3 0.535 4.497 3.960 0.004 0.000 0.327 36 G C -0.772 173.847 174.900 -0.468 0.000 1.189 36 G CA -0.470 44.391 45.100 -0.399 0.000 0.956 36 G HN 0.562 nan 8.290 nan 0.000 0.491 37 C N -0.117 118.847 119.300 -0.560 0.000 3.090 37 C HA 0.835 5.297 4.460 0.004 0.000 0.347 37 C C -1.875 173.141 174.990 0.043 0.000 1.147 37 C CA -1.219 57.680 59.018 -0.198 0.000 1.305 37 C CB 0.504 28.146 27.740 -0.162 0.000 1.692 37 C HN 0.794 nan 8.230 nan 0.000 0.506 38 F N 4.428 124.435 119.950 0.096 0.000 2.581 38 F HA 0.854 5.383 4.527 0.003 0.000 0.311 38 F C -1.573 174.353 175.800 0.210 0.000 1.113 38 F CA -0.765 57.360 58.000 0.209 0.000 0.935 38 F CB 1.506 40.675 39.000 0.282 0.000 1.232 38 F HN 0.731 nan 8.300 nan 0.000 0.445 39 L N 6.384 127.284 121.223 -0.539 0.000 2.455 39 L HA 0.638 4.980 4.340 0.004 0.000 0.264 39 L C -1.847 174.838 176.870 -0.309 0.000 0.968 39 L CA -1.076 53.648 54.840 -0.192 0.000 0.827 39 L CB 2.333 44.441 42.059 0.082 0.000 1.317 39 L HN 0.586 nan 8.230 nan 0.000 0.407 40 L N 2.938 124.168 121.223 0.012 0.000 2.441 40 L HA 0.561 4.903 4.340 0.004 0.000 0.270 40 L C -1.706 175.298 176.870 0.223 0.000 0.973 40 L CA 0.064 54.994 54.840 0.150 0.000 0.842 40 L CB 1.423 43.599 42.059 0.194 0.000 1.239 40 L HN 0.348 nan 8.230 nan 0.000 0.406 41 Y N 1.757 122.153 120.300 0.160 0.000 2.524 41 Y HA 0.426 4.978 4.550 0.004 0.000 0.344 41 Y C -0.254 175.803 175.900 0.262 0.000 1.012 41 Y CA -0.820 57.384 58.100 0.173 0.000 1.068 41 Y CB 1.894 40.408 38.460 0.090 0.000 1.249 41 Y HN 0.614 nan 8.280 nan 0.000 0.468 42 D N 1.578 122.189 120.400 0.352 0.000 2.351 42 D HA 0.410 5.052 4.640 0.004 0.000 0.251 42 D C -0.087 176.276 176.300 0.106 0.000 1.137 42 D CA -0.010 54.100 54.000 0.182 0.000 0.879 42 D CB 0.933 41.815 40.800 0.136 0.000 1.181 42 D HN 0.679 nan 8.370 nan 0.000 0.448 47 T N -0.239 114.318 114.554 0.005 0.000 3.057 47 T HA 0.271 4.623 4.350 0.004 0.000 0.254 47 T C 0.787 175.535 174.700 0.080 0.000 1.094 47 T CA 1.096 63.220 62.100 0.041 0.000 1.088 47 T CB -0.428 68.471 68.868 0.051 0.000 0.934 47 T HN 0.741 nan 8.240 nan 0.000 0.497 48 N N 0.717 119.490 118.700 0.122 0.000 2.829 48 N HA -0.149 4.593 4.740 0.004 0.000 0.250 48 N C -0.171 175.511 175.510 0.286 0.000 1.090 48 N CA 0.707 53.891 53.050 0.223 0.000 0.781 48 N CB -1.626 36.949 38.487 0.147 0.000 1.124 48 N HN 0.928 nan 8.380 nan 0.000 0.559 49 A N 0.439 123.362 122.820 0.171 0.000 2.366 49 A HA 0.372 4.695 4.320 0.004 0.000 0.272 49 A C 0.354 177.885 177.584 -0.088 0.000 1.135 49 A CA -0.181 51.896 52.037 0.068 0.000 0.804 49 A CB 0.371 19.407 19.000 0.060 0.000 1.064 49 A HN 0.444 nan 8.150 nan 0.000 0.499 50 E N 2.492 122.498 120.200 -0.325 0.000 2.257 50 E HA 0.187 4.539 4.350 0.004 0.000 0.278 50 E C 0.169 176.607 176.600 -0.270 0.000 1.049 50 E CA -0.546 55.427 56.400 -0.711 0.000 0.876 50 E CB 0.269 29.568 29.700 -0.669 0.000 1.035 50 E HN 0.575 nan 8.360 nan 0.000 0.419 51 I N 2.909 123.376 120.570 -0.172 0.000 2.512 51 I HA 0.162 4.334 4.170 0.004 0.000 0.247 51 I C 0.883 177.004 176.117 0.008 0.000 1.094 51 I CA 0.679 61.975 61.300 -0.006 0.000 1.427 51 I CB -0.892 37.169 38.000 0.102 0.000 1.149 51 I HN 0.468 nan 8.210 nan 0.000 0.438 52 A N 0.910 123.751 122.820 0.036 0.000 2.515 52 A HA 0.714 5.036 4.320 0.004 0.000 0.298 52 A C -1.170 176.515 177.584 0.169 0.000 1.059 52 A CA -0.331 51.781 52.037 0.124 0.000 0.698 52 A CB 1.900 21.028 19.000 0.213 0.000 1.289 52 A HN 0.281 nan 8.150 nan 0.000 0.404 53 Q N -0.108 119.815 119.800 0.204 0.000 2.435 53 Q HA 0.781 5.123 4.340 0.004 0.000 0.282 53 Q C -1.557 174.635 176.000 0.318 0.000 1.020 53 Q CA -0.527 55.416 55.803 0.234 0.000 0.820 53 Q CB 1.351 30.154 28.738 0.107 0.000 1.436 53 Q HN 1.212 nan 8.270 nan 0.000 0.395 54 F N 2.353 122.383 119.950 0.134 0.000 2.607 54 F HA 0.533 5.062 4.527 0.003 0.000 0.322 54 F C -0.584 175.213 175.800 -0.006 0.000 1.176 54 F CA -0.508 57.535 58.000 0.072 0.000 0.977 54 F CB 1.696 40.757 39.000 0.102 0.000 1.242 54 F HN 0.816 nan 8.300 nan 0.000 0.465 55 N N 4.335 122.593 118.700 -0.736 0.000 2.641 55 N HA -0.204 4.538 4.740 0.004 0.000 0.267 55 N C 0.540 175.870 175.510 -0.299 0.000 1.087 55 N CA 0.752 53.413 53.050 -0.649 0.000 0.731 55 N CB -0.091 37.806 38.487 -0.984 0.000 0.886 55 N HN 0.782 nan 8.380 nan 0.000 0.547 56 K N 0.066 120.367 120.400 -0.166 0.000 2.218 56 K HA -0.100 4.222 4.320 0.004 0.000 0.205 56 K C 1.847 178.397 176.600 -0.083 0.000 1.046 56 K CA 1.362 57.602 56.287 -0.079 0.000 0.933 56 K CB -0.312 32.167 32.500 -0.036 0.000 0.728 56 K HN 0.597 nan 8.250 nan 0.000 0.454 57 A N 1.730 124.483 122.820 -0.112 0.000 1.902 57 A HA -0.212 4.110 4.320 0.004 0.000 0.217 57 A C 2.195 179.721 177.584 -0.096 0.000 1.181 57 A CA 1.993 53.975 52.037 -0.092 0.000 0.623 57 A CB -0.318 18.624 19.000 -0.098 0.000 0.818 57 A HN 0.190 nan 8.150 nan 0.000 0.443 58 K N -0.077 120.240 120.400 -0.137 0.000 2.148 58 K HA -0.077 4.245 4.320 0.004 0.000 0.204 58 K C 1.664 178.195 176.600 -0.115 0.000 1.050 58 K CA 1.822 58.026 56.287 -0.138 0.000 0.942 58 K CB -1.105 31.281 32.500 -0.190 0.000 0.724 58 K HN 0.487 nan 8.250 nan 0.000 0.446 59 C N 0.121 119.362 119.300 -0.097 0.000 2.419 59 C HA 0.052 4.514 4.460 0.004 0.000 0.281 59 C C 2.512 177.486 174.990 -0.026 0.000 1.336 59 C CA 0.814 59.801 59.018 -0.052 0.000 1.770 59 C CB -1.218 26.512 27.740 -0.016 0.000 1.929 59 C HN 0.576 nan 8.230 nan 0.000 0.509 60 A N -0.571 122.231 122.820 -0.030 0.000 2.218 60 A HA 0.127 4.449 4.320 0.004 0.000 0.209 60 A C 0.988 178.563 177.584 -0.015 0.000 1.168 60 A CA 0.519 52.547 52.037 -0.015 0.000 0.804 60 A CB -0.309 18.683 19.000 -0.014 0.000 0.834 60 A HN 0.506 nan 8.150 nan 0.000 0.482 61 T N 2.027 116.563 114.554 -0.030 0.000 2.794 61 T HA 0.316 4.668 4.350 0.004 0.000 0.296 61 T C -0.027 174.672 174.700 -0.002 0.000 0.949 61 T CA -0.098 61.987 62.100 -0.025 0.000 1.101 61 T CB 0.774 69.613 68.868 -0.047 0.000 0.905 61 T HN 0.478 nan 8.240 nan 0.000 0.516 62 Q N 3.119 122.931 119.800 0.021 0.000 2.299 62 Q HA 0.654 4.996 4.340 0.004 0.000 0.246 62 Q C 0.094 176.140 176.000 0.075 0.000 0.935 62 Q CA -0.306 55.535 55.803 0.062 0.000 0.887 62 Q CB 1.147 29.913 28.738 0.048 0.000 1.223 62 Q HN 0.711 nan 8.270 nan 0.000 0.439 63 M N -1.345 118.351 119.600 0.160 0.000 2.773 63 M HA 0.692 5.174 4.480 0.004 0.000 0.270 63 M C -1.458 175.023 176.300 0.300 0.000 1.238 63 M CA -1.186 54.216 55.300 0.170 0.000 0.832 63 M CB 1.395 34.045 32.600 0.083 0.000 1.672 63 M HN 0.501 nan 8.290 nan 0.000 0.480 64 A N 1.925 124.894 122.820 0.249 0.000 2.540 64 A HA 0.403 4.725 4.320 0.004 0.000 0.239 64 A C -1.837 175.999 177.584 0.420 0.000 1.061 64 A CA -0.860 51.328 52.037 0.252 0.000 0.758 64 A CB -0.683 18.417 19.000 0.168 0.000 0.991 64 A HN 0.724 nan 8.150 nan 0.000 0.502 65 P HA -0.040 nan 4.420 nan 0.000 0.227 65 P C 0.095 177.420 177.300 0.041 0.000 1.161 65 P CA 0.683 63.762 63.100 -0.035 0.000 0.788 65 P CB -0.142 31.602 31.700 0.073 0.000 0.822 66 D N -0.418 120.130 120.400 0.246 0.000 3.321 66 D HA -0.193 4.449 4.640 0.004 0.000 0.178 66 D C 1.298 177.818 176.300 0.365 0.000 1.208 66 D CA 1.641 55.816 54.000 0.292 0.000 1.074 66 D CB -1.639 39.333 40.800 0.285 0.000 0.560 66 D HN 0.000 nan 8.370 nan 0.000 0.618 67 S N -0.494 115.374 115.700 0.281 0.000 2.537 67 S HA -0.100 4.372 4.470 0.004 0.000 0.240 67 S C 1.763 176.399 174.600 0.061 0.000 0.981 67 S CA 1.715 60.045 58.200 0.217 0.000 0.948 67 S CB -0.475 62.830 63.200 0.175 0.000 0.759 67 S HN 0.592 nan 8.310 nan 0.000 0.531 68 T N -0.566 113.979 114.554 -0.014 0.000 3.007 68 T HA 0.034 4.387 4.350 0.004 0.000 0.270 68 T C 0.623 175.291 174.700 -0.052 0.000 1.107 68 T CA 0.120 62.136 62.100 -0.139 0.000 1.118 68 T CB -0.507 68.123 68.868 -0.396 0.000 0.889 68 T HN 0.227 nan 8.240 nan 0.000 0.506 72 A N 1.464 124.095 122.820 -0.314 0.000 1.898 72 A HA -0.029 4.293 4.320 0.004 0.000 0.216 72 A C 2.081 179.398 177.584 -0.447 0.000 1.181 72 A CA 1.427 53.257 52.037 -0.346 0.000 0.620 72 A CB -0.597 17.976 19.000 -0.712 0.000 0.819 72 A HN 0.373 nan 8.150 nan 0.000 0.442 73 L N -0.660 120.138 121.223 -0.708 0.000 2.083 73 L HA -0.155 4.187 4.340 0.004 0.000 0.209 73 L C 2.906 179.733 176.870 -0.072 0.000 1.083 73 L CA 1.452 56.033 54.840 -0.432 0.000 0.752 73 L CB -0.379 41.460 42.059 -0.368 0.000 0.899 73 L HN 0.510 nan 8.230 nan 0.000 0.433 74 S N 0.075 115.758 115.700 -0.028 0.000 2.368 74 S HA -0.126 4.347 4.470 0.004 0.000 0.224 74 S C 1.995 176.701 174.600 0.177 0.000 1.029 74 S CA 1.016 59.333 58.200 0.195 0.000 0.988 74 S CB -0.126 63.112 63.200 0.064 0.000 0.838 74 S HN 0.291 nan 8.310 nan 0.000 0.462 75 L N 0.679 121.899 121.223 -0.005 0.000 2.017 75 L HA -0.152 4.190 4.340 0.004 0.000 0.208 75 L C 2.745 179.586 176.870 -0.048 0.000 1.073 75 L CA 1.569 56.396 54.840 -0.021 0.000 0.745 75 L CB -0.550 41.410 42.059 -0.165 0.000 0.894 75 L HN 0.403 nan 8.230 nan 0.000 0.432 76 M N -0.606 118.855 119.600 -0.231 0.000 2.086 76 M HA -0.195 4.287 4.480 0.004 0.000 0.261 76 M C 2.577 178.741 176.300 -0.226 0.000 1.067 76 M CA 1.957 56.914 55.300 -0.571 0.000 1.116 76 M CB -0.572 31.604 32.600 -0.706 0.000 1.348 76 M HN 0.320 nan 8.290 nan 0.000 0.407 77 A N 0.066 122.805 122.820 -0.135 0.000 1.908 77 A HA -0.159 4.163 4.320 0.004 0.000 0.218 77 A C 1.871 179.379 177.584 -0.126 0.000 1.181 77 A CA 1.628 53.578 52.037 -0.144 0.000 0.627 77 A CB -0.946 17.924 19.000 -0.217 0.000 0.818 77 A HN 0.398 nan 8.150 nan 0.000 0.445 78 F N -0.201 119.749 119.950 -0.000 0.000 2.163 78 F HA -0.061 4.468 4.527 0.004 0.000 0.297 78 F C 2.089 177.898 175.800 0.015 0.000 1.094 78 F CA 1.571 59.578 58.000 0.012 0.000 1.290 78 F CB -0.476 38.529 39.000 0.009 0.000 1.017 78 F HN 0.346 nan 8.300 nan 0.000 0.483 79 D N -0.074 120.443 120.400 0.195 0.000 2.144 79 D HA -0.133 4.509 4.640 0.004 0.000 0.199 79 D C 2.046 178.443 176.300 0.161 0.000 0.984 79 D CA 1.203 55.305 54.000 0.170 0.000 0.834 79 D CB -0.092 40.826 40.800 0.197 0.000 0.955 79 D HN 0.140 nan 8.370 nan 0.000 0.465 80 A N -0.127 122.776 122.820 0.138 0.000 2.235 80 A HA 0.075 4.397 4.320 0.004 0.000 0.208 80 A C 0.547 178.169 177.584 0.063 0.000 1.172 80 A CA 0.695 52.803 52.037 0.118 0.000 0.786 80 A CB -0.413 18.657 19.000 0.117 0.000 0.804 80 A HN 0.362 nan 8.150 nan 0.000 0.479 81 E N -1.524 118.712 120.200 0.060 0.000 2.637 81 E HA -0.240 4.112 4.350 0.004 0.000 0.265 81 E C 0.659 177.254 176.600 -0.007 0.000 1.073 81 E CA 0.721 57.145 56.400 0.040 0.000 0.778 81 E CB -2.109 27.619 29.700 0.047 0.000 1.362 81 E HN 0.952 nan 8.360 nan 0.000 0.413 82 I N -2.072 118.471 120.570 -0.045 0.000 3.603 82 I HA 0.223 4.395 4.170 0.004 0.000 0.297 82 I C 1.168 177.216 176.117 -0.115 0.000 1.269 82 I CA 0.141 61.403 61.300 -0.064 0.000 1.361 82 I CB -0.032 37.933 38.000 -0.057 0.000 1.063 82 I HN 0.205 nan 8.210 nan 0.000 0.448 86 Q N -0.392 119.591 119.800 0.304 0.000 2.439 86 Q HA -0.028 4.314 4.340 0.004 0.000 0.211 86 Q C 0.769 176.833 176.000 0.107 0.000 0.978 86 Q CA 1.048 56.992 55.803 0.235 0.000 0.897 86 Q CB -0.078 28.767 28.738 0.177 0.000 0.956 86 Q HN 0.494 nan 8.270 nan 0.000 0.483 87 K N -0.104 120.326 120.400 0.049 0.000 2.374 87 K HA 0.111 4.433 4.320 0.004 0.000 0.196 87 K C 0.231 176.791 176.600 -0.067 0.000 1.023 87 K CA -0.024 56.265 56.287 0.004 0.000 1.103 87 K CB 0.573 33.077 32.500 0.006 0.000 0.848 87 K HN -0.032 nan 8.250 nan 0.000 0.528 88 T N 1.792 116.261 114.554 -0.141 0.000 2.928 88 T HA 0.156 4.508 4.350 0.004 0.000 0.305 88 T C 0.190 174.640 174.700 -0.417 0.000 1.035 88 T CA 0.357 62.261 62.100 -0.328 0.000 1.145 88 T CB 0.630 69.181 68.868 -0.530 0.000 0.963 88 T HN 0.062 nan 8.240 nan 0.000 0.545 89 I N 3.747 124.089 120.570 -0.379 0.000 2.410 89 I HA 0.323 4.495 4.170 0.004 0.000 0.286 89 I C -0.630 175.342 176.117 -0.241 0.000 1.009 89 I CA -0.740 60.416 61.300 -0.240 0.000 1.111 89 I CB 1.100 39.069 38.000 -0.050 0.000 1.262 89 I HN 0.549 nan 8.210 nan 0.000 0.443 90 F N 5.894 125.911 119.950 0.111 0.000 2.445 90 F HA 0.277 4.806 4.527 0.004 0.000 0.359 90 F C 0.704 176.742 175.800 0.398 0.000 1.101 90 F CA -0.601 57.514 58.000 0.192 0.000 1.177 90 F CB 0.477 39.495 39.000 0.030 0.000 1.110 90 F HN 0.226 nan 8.300 nan 0.000 0.522 91 K N 3.491 124.197 120.400 0.510 0.000 2.227 91 K HA 0.051 4.373 4.320 0.004 0.000 0.280 91 K C -0.632 176.196 176.600 0.381 0.000 1.041 91 K CA -0.566 55.959 56.287 0.397 0.000 0.905 91 K CB 0.931 33.548 32.500 0.195 0.000 1.068 91 K HN 0.652 nan 8.250 nan 0.000 0.470 92 W N 4.789 126.176 121.300 0.144 0.000 2.210 92 W HA -0.011 4.651 4.660 0.004 0.000 0.330 92 W C 0.537 176.928 176.519 -0.214 0.000 1.334 92 W CA -0.412 56.821 57.345 -0.186 0.000 1.227 92 W CB 0.483 29.960 29.460 0.029 0.000 1.178 92 W HN 0.671 nan 8.180 nan 0.000 0.560 93 D N 4.116 124.105 120.400 -0.686 0.000 2.319 93 D HA -0.083 4.560 4.640 0.004 0.000 0.230 93 D C 0.648 176.378 176.300 -0.949 0.000 1.094 93 D CA 0.307 53.923 54.000 -0.641 0.000 0.856 93 D CB -0.013 40.525 40.800 -0.435 0.000 0.915 93 D HN 0.353 nan 8.370 nan 0.000 0.517 94 K N -1.024 118.198 120.400 -1.964 0.000 3.547 94 K HA -0.151 4.171 4.320 0.004 0.000 0.309 94 K C 0.097 176.029 176.600 -1.113 0.000 1.324 94 K CA 1.446 56.512 56.287 -2.035 0.000 0.988 94 K CB -3.158 28.805 32.500 -0.895 0.000 1.261 94 K HN 0.620 nan 8.250 nan 0.000 0.444 95 T N -0.916 113.238 114.554 -0.668 0.000 2.795 95 T HA 0.560 4.912 4.350 0.004 0.000 0.282 95 T C -2.785 172.093 174.700 0.297 0.000 0.980 95 T CA -2.245 59.793 62.100 -0.103 0.000 1.012 95 T CB 2.371 71.176 68.868 -0.105 0.000 0.936 95 T HN -0.257 nan 8.240 nan 0.000 0.457 96 P HA 0.102 nan 4.420 nan 0.000 0.261 96 P C 0.452 177.929 177.300 0.295 0.000 1.183 96 P CA -0.202 63.096 63.100 0.329 0.000 0.761 96 P CB 0.396 32.217 31.700 0.202 0.000 0.785 97 K N 2.281 122.894 120.400 0.354 0.000 2.353 97 K HA 0.208 4.530 4.320 0.004 0.000 0.195 97 K C 1.484 178.360 176.600 0.460 0.000 1.031 97 K CA 0.696 57.241 56.287 0.430 0.000 1.079 97 K CB 0.249 33.115 32.500 0.610 0.000 0.857 97 K HN 0.758 nan 8.250 nan 0.000 0.535 98 G N 1.336 110.296 108.800 0.267 0.000 2.307 98 G HA2 -0.228 3.735 3.960 0.004 0.000 0.210 98 G HA3 -0.228 3.735 3.960 0.004 0.000 0.210 98 G C 0.043 174.907 174.900 -0.060 0.000 1.005 98 G CA 0.050 45.235 45.100 0.141 0.000 0.634 98 G HN 0.284 nan 8.290 nan 0.000 0.496 99 M N 0.842 120.333 119.600 -0.182 0.000 2.263 99 M HA 0.608 5.090 4.480 0.004 0.000 0.295 99 M C 0.967 177.113 176.300 -0.257 0.000 1.028 99 M CA -0.611 54.412 55.300 -0.462 0.000 0.921 99 M CB 1.958 33.784 32.600 -1.289 0.000 1.601 99 M HN 0.079 nan 8.290 nan 0.000 0.440 100 E N 3.181 123.264 120.200 -0.195 0.000 2.130 100 E HA -0.195 4.157 4.350 0.004 0.000 0.196 100 E C 1.149 177.654 176.600 -0.157 0.000 0.998 100 E CA 1.972 58.285 56.400 -0.145 0.000 0.806 100 E CB -0.171 29.455 29.700 -0.123 0.000 0.738 100 E HN 0.747 nan 8.360 nan 0.000 0.459 101 I N -0.225 120.224 120.570 -0.201 0.000 2.700 101 I HA -0.165 4.007 4.170 0.004 0.000 0.261 101 I C 1.027 177.237 176.117 0.155 0.000 1.219 101 I CA 0.888 62.081 61.300 -0.178 0.000 1.463 101 I CB -0.151 37.623 38.000 -0.377 0.000 1.092 101 I HN 0.240 nan 8.210 nan 0.000 0.452 102 W N 0.381 121.707 121.300 0.042 0.000 2.770 102 W HA 0.122 4.784 4.660 0.003 0.000 0.256 102 W C 0.882 177.472 176.519 0.117 0.000 1.291 102 W CA -0.003 57.483 57.345 0.235 0.000 1.396 102 W CB -1.279 28.348 29.460 0.279 0.000 1.114 102 W HN 0.144 nan 8.180 nan 0.000 0.637 103 N N 1.510 120.127 118.700 -0.138 0.000 3.303 103 N HA 0.057 4.799 4.740 0.004 0.000 0.304 103 N C -0.213 174.482 175.510 -1.358 0.000 1.302 103 N CA 0.388 52.727 53.050 -1.184 0.000 1.213 103 N CB -0.046 37.899 38.487 -0.904 0.000 1.481 103 N HN -0.042 nan 8.380 nan 0.000 0.546 104 S N -0.899 114.410 115.700 -0.651 0.000 2.636 104 S HA 0.357 4.829 4.470 0.004 0.000 0.266 104 S C -0.971 173.700 174.600 0.118 0.000 1.147 104 S CA -1.116 56.953 58.200 -0.219 0.000 0.815 104 S CB 1.201 64.259 63.200 -0.238 0.000 1.119 104 S HN 0.037 nan 8.310 nan 0.000 0.470 105 N N 1.426 120.195 118.700 0.115 0.000 2.525 105 N HA 0.495 5.237 4.740 0.004 0.000 0.271 105 N C -0.673 174.795 175.510 -0.069 0.000 1.194 105 N CA 0.130 53.310 53.050 0.218 0.000 0.964 105 N CB -0.032 38.571 38.487 0.193 0.000 1.126 105 N HN 0.592 nan 8.380 nan 0.000 0.452 106 H N -1.226 118.059 119.070 0.359 0.000 2.907 106 H HA 0.494 5.052 4.556 0.004 0.000 0.361 106 H C -0.106 175.449 175.328 0.379 0.000 1.194 106 H CA -0.475 55.767 56.048 0.325 0.000 1.152 106 H CB 1.883 31.773 29.762 0.212 0.000 1.867 106 H HN 0.612 nan 8.280 nan 0.000 0.561 107 T N -2.487 112.374 114.554 0.513 0.000 2.910 107 T HA 0.272 4.624 4.350 0.004 0.000 0.287 107 T C -2.200 172.842 174.700 0.569 0.000 1.050 107 T CA -2.119 60.207 62.100 0.376 0.000 1.011 107 T CB 2.248 71.261 68.868 0.241 0.000 1.195 107 T HN 0.111 nan 8.240 nan 0.000 0.540 108 P HA 0.011 nan 4.420 nan 0.000 0.219 108 P C 1.214 178.819 177.300 0.509 0.000 1.146 108 P CA 1.055 64.545 63.100 0.650 0.000 0.808 108 P CB 0.106 32.108 31.700 0.504 0.000 0.779 109 K N -0.897 119.713 120.400 0.349 0.000 2.031 109 K HA -0.062 4.260 4.320 0.004 0.000 0.205 109 K C 2.118 178.822 176.600 0.172 0.000 1.049 109 K CA 2.000 58.420 56.287 0.221 0.000 0.939 109 K CB -0.876 31.730 32.500 0.178 0.000 0.717 109 K HN 0.247 nan 8.250 nan 0.000 0.438 110 T N -1.406 113.313 114.554 0.274 0.000 2.995 110 T HA -0.155 4.198 4.350 0.004 0.000 0.269 110 T C 1.591 176.460 174.700 0.281 0.000 1.091 110 T CA 0.426 62.713 62.100 0.311 0.000 1.128 110 T CB -0.333 68.939 68.868 0.673 0.000 0.891 110 T HN 0.427 nan 8.240 nan 0.000 0.492 111 W N 2.230 123.547 121.300 0.029 0.000 2.338 111 W HA -0.018 4.645 4.660 0.004 0.000 0.304 111 W C 1.823 178.252 176.519 -0.151 0.000 1.212 111 W CA 0.964 58.184 57.345 -0.209 0.000 1.264 111 W CB -0.505 28.792 29.460 -0.273 0.000 1.142 111 W HN 0.096 nan 8.180 nan 0.000 0.512 112 M N 0.361 119.805 119.600 -0.261 0.000 2.098 112 M HA -0.162 4.320 4.480 0.004 0.000 0.262 112 M C 2.237 178.398 176.300 -0.230 0.000 1.072 112 M CA 2.095 57.147 55.300 -0.414 0.000 1.133 112 M CB -1.878 30.528 32.600 -0.324 0.000 1.344 112 M HN 0.269 nan 8.290 nan 0.000 0.414 113 Q N 0.104 119.764 119.800 -0.233 0.000 2.112 113 Q HA -0.186 4.156 4.340 0.004 0.000 0.206 113 Q C 0.885 176.636 176.000 -0.416 0.000 0.987 113 Q CA 1.836 57.394 55.803 -0.409 0.000 0.858 113 Q CB 0.014 28.336 28.738 -0.694 0.000 0.905 113 Q HN 0.444 nan 8.270 nan 0.000 0.420 114 F N 0.053 120.052 119.950 0.081 0.000 2.639 114 F HA 0.339 4.869 4.527 0.004 0.000 0.302 114 F C 0.350 176.293 175.800 0.239 0.000 1.097 114 F CA -0.197 57.894 58.000 0.152 0.000 1.294 114 F CB 0.511 39.633 39.000 0.203 0.000 1.027 114 F HN -0.194 nan 8.300 nan 0.000 0.550 115 S N 0.538 116.362 115.700 0.206 0.000 3.550 115 S HA -0.142 4.330 4.470 0.004 0.000 0.372 115 S C 0.093 174.782 174.600 0.147 0.000 0.966 115 S CA 0.109 58.411 58.200 0.169 0.000 1.229 115 S CB -1.891 61.478 63.200 0.283 0.000 0.917 115 S HN 0.105 nan 8.310 nan 0.000 0.496 116 V N 1.941 121.788 119.914 -0.113 0.000 2.341 116 V HA 0.045 4.167 4.120 0.004 0.000 0.248 116 V C 1.690 177.403 176.094 -0.636 0.000 1.107 116 V CA -0.008 61.856 62.300 -0.727 0.000 1.069 116 V CB 0.600 31.885 31.823 -0.897 0.000 1.177 116 V HN 0.511 nan 8.190 nan 0.000 0.492 117 V N 5.267 124.714 119.914 -0.778 0.000 2.324 117 V HA -0.254 3.869 4.120 0.004 0.000 0.250 117 V C 2.220 178.221 176.094 -0.155 0.000 1.060 117 V CA 2.721 64.847 62.300 -0.290 0.000 1.042 117 V CB -0.692 30.958 31.823 -0.288 0.000 0.650 117 V HN 1.067 nan 8.190 nan 0.000 0.450 118 W N -0.273 120.828 121.300 -0.332 0.000 2.392 118 W HA -0.096 4.566 4.660 0.004 0.000 0.279 118 W C 1.768 178.173 176.519 -0.190 0.000 1.225 118 W CA 1.150 58.398 57.345 -0.161 0.000 1.233 118 W CB -1.239 28.171 29.460 -0.083 0.000 1.122 118 W HN 0.187 nan 8.180 nan 0.000 0.561 119 V N 1.940 121.408 119.914 -0.743 0.000 2.358 119 V HA -0.285 3.837 4.120 0.004 0.000 0.246 119 V C 2.743 178.361 176.094 -0.793 0.000 1.047 119 V CA 2.456 64.097 62.300 -1.097 0.000 1.035 119 V CB -1.001 29.696 31.823 -1.877 0.000 0.658 119 V HN 0.144 nan 8.190 nan 0.000 0.452 120 S N -0.395 115.067 115.700 -0.396 0.000 2.370 120 S HA -0.289 4.183 4.470 0.004 0.000 0.226 120 S C 1.978 176.590 174.600 0.019 0.000 1.033 120 S CA 1.678 59.831 58.200 -0.079 0.000 1.011 120 S CB -0.321 63.046 63.200 0.278 0.000 0.852 120 S HN 0.678 nan 8.310 nan 0.000 0.457 121 Q N 0.544 120.441 119.800 0.163 0.000 2.167 121 Q HA -0.093 4.249 4.340 0.004 0.000 0.202 121 Q C 2.103 178.175 176.000 0.120 0.000 0.970 121 Q CA 0.979 56.924 55.803 0.237 0.000 0.855 121 Q CB -0.136 28.745 28.738 0.239 0.000 0.911 121 Q HN 0.608 nan 8.270 nan 0.000 0.438 122 E N 0.536 120.761 120.200 0.042 0.000 2.106 122 E HA -0.138 4.214 4.350 0.004 0.000 0.192 122 E C 1.961 178.546 176.600 -0.025 0.000 0.984 122 E CA 0.727 57.150 56.400 0.037 0.000 0.806 122 E CB 0.020 29.758 29.700 0.064 0.000 0.750 122 E HN 0.373 nan 8.360 nan 0.000 0.458 123 I N 1.214 121.701 120.570 -0.138 0.000 2.252 123 I HA -0.240 3.932 4.170 0.004 0.000 0.245 123 I C 2.807 178.888 176.117 -0.060 0.000 1.102 123 I CA 1.542 62.748 61.300 -0.156 0.000 1.385 123 I CB -0.486 37.316 38.000 -0.331 0.000 1.064 123 I HN 0.222 nan 8.210 nan 0.000 0.414 124 T N -1.804 112.751 114.554 0.001 0.000 2.867 124 T HA -0.178 4.174 4.350 0.004 0.000 0.268 124 T C 1.841 176.597 174.700 0.093 0.000 1.057 124 T CA 0.814 62.960 62.100 0.077 0.000 1.136 124 T CB -0.259 68.751 68.868 0.237 0.000 0.874 124 T HN 0.227 nan 8.240 nan 0.000 0.466 125 Q N 0.945 120.800 119.800 0.092 0.000 2.119 125 Q HA 0.010 4.352 4.340 0.004 0.000 0.201 125 Q C 2.313 178.343 176.000 0.050 0.000 0.972 125 Q CA 1.489 57.340 55.803 0.080 0.000 0.847 125 Q CB -0.326 28.459 28.738 0.078 0.000 0.903 125 Q HN 0.507 nan 8.270 nan 0.000 0.433 126 K N 0.927 121.346 120.400 0.031 0.000 2.031 126 K HA 0.000 4.322 4.320 0.004 0.000 0.205 126 K C 1.966 178.576 176.600 0.016 0.000 1.049 126 K CA 0.851 57.149 56.287 0.018 0.000 0.939 126 K CB -0.275 32.227 32.500 0.002 0.000 0.717 126 K HN 0.115 nan 8.250 nan 0.000 0.438 127 I N -0.185 120.393 120.570 0.013 0.000 2.252 127 I HA -0.022 4.150 4.170 0.004 0.000 0.245 127 I C 0.869 177.001 176.117 0.025 0.000 1.102 127 I CA 0.818 62.132 61.300 0.024 0.000 1.385 127 I CB -0.507 37.505 38.000 0.020 0.000 1.064 127 I HN 0.420 nan 8.210 nan 0.000 0.414 128 G N 0.388 109.206 108.800 0.030 0.000 2.712 128 G HA2 -0.187 3.775 3.960 0.004 0.000 0.686 128 G HA3 -0.187 3.775 3.960 0.004 0.000 0.686 128 G C -0.065 174.844 174.900 0.016 0.000 1.181 128 G CA -0.278 44.840 45.100 0.030 0.000 0.762 128 G HN 0.138 nan 8.290 nan 0.000 0.641 129 L N 1.595 122.840 121.223 0.038 0.000 2.012 129 L HA -0.045 4.298 4.340 0.004 0.000 0.210 129 L C 2.404 179.257 176.870 -0.028 0.000 1.073 129 L CA 3.113 57.971 54.840 0.030 0.000 0.748 129 L CB -0.767 41.344 42.059 0.086 0.000 0.891 129 L HN 0.783 nan 8.230 nan 0.000 0.431 130 N N -0.346 118.340 118.700 -0.022 0.000 2.069 130 N HA -0.261 4.482 4.740 0.004 0.000 0.191 130 N C 1.940 177.396 175.510 -0.091 0.000 1.031 130 N CA 1.730 54.751 53.050 -0.048 0.000 0.852 130 N CB -0.179 38.285 38.487 -0.038 0.000 1.018 130 N HN 0.377 nan 8.380 nan 0.000 0.423 131 K N 0.017 120.365 120.400 -0.086 0.000 2.097 131 K HA -0.006 4.316 4.320 0.004 0.000 0.205 131 K C 1.876 178.410 176.600 -0.111 0.000 1.050 131 K CA 0.850 57.057 56.287 -0.133 0.000 0.938 131 K CB -0.068 32.395 32.500 -0.060 0.000 0.718 131 K HN 0.214 nan 8.250 nan 0.000 0.442 132 I N 1.128 121.646 120.570 -0.088 0.000 2.226 132 I HA -0.299 3.873 4.170 0.004 0.000 0.245 132 I C 2.119 178.099 176.117 -0.229 0.000 1.100 132 I CA 1.363 62.560 61.300 -0.172 0.000 1.374 132 I CB -0.150 37.589 38.000 -0.436 0.000 1.057 132 I HN 0.151 nan 8.210 nan 0.000 0.413 133 K N 0.725 121.006 120.400 -0.199 0.000 2.063 133 K HA -0.187 4.135 4.320 0.004 0.000 0.208 133 K C 1.780 178.288 176.600 -0.154 0.000 1.048 133 K CA 1.798 57.998 56.287 -0.144 0.000 0.928 133 K CB -0.369 32.084 32.500 -0.080 0.000 0.713 133 K HN 0.467 nan 8.250 nan 0.000 0.442 134 N N -0.227 118.353 118.700 -0.199 0.000 2.120 134 N HA -0.158 4.584 4.740 0.004 0.000 0.188 134 N C 1.781 177.092 175.510 -0.332 0.000 1.024 134 N CA 1.041 53.937 53.050 -0.257 0.000 0.852 134 N CB -0.138 38.154 38.487 -0.325 0.000 1.003 134 N HN 0.215 nan 8.380 nan 0.000 0.424 135 Y N 1.428 121.495 120.300 -0.388 0.000 2.224 135 Y HA -0.085 4.467 4.550 0.003 0.000 0.289 135 Y C 2.227 177.613 175.900 -0.856 0.000 1.146 135 Y CA 0.529 58.188 58.100 -0.735 0.000 1.182 135 Y CB -0.083 37.910 38.460 -0.778 0.000 0.983 135 Y HN 0.046 nan 8.280 nan 0.000 0.524 136 L N -0.115 120.922 121.223 -0.311 0.000 2.131 136 L HA -0.256 4.086 4.340 0.004 0.000 0.210 136 L C 2.189 179.028 176.870 -0.051 0.000 1.092 136 L CA 1.462 56.217 54.840 -0.142 0.000 0.759 136 L CB -0.438 41.594 42.059 -0.044 0.000 0.903 136 L HN 0.214 nan 8.230 nan 0.000 0.435 137 K N -0.289 120.058 120.400 -0.089 0.000 2.062 137 K HA -0.126 4.196 4.320 0.004 0.000 0.205 137 K C 1.675 178.275 176.600 0.001 0.000 1.051 137 K CA 1.168 57.437 56.287 -0.030 0.000 0.941 137 K CB -0.086 32.384 32.500 -0.050 0.000 0.719 137 K HN 0.212 nan 8.250 nan 0.000 0.440 138 D N 0.291 120.652 120.400 -0.065 0.000 2.144 138 D HA -0.135 4.508 4.640 0.004 0.000 0.199 138 D C 1.377 177.875 176.300 0.331 0.000 0.984 138 D CA 1.121 55.155 54.000 0.057 0.000 0.834 138 D CB -0.024 40.766 40.800 -0.016 0.000 0.955 138 D HN 0.121 nan 8.370 nan 0.000 0.465 139 F N 0.420 120.449 119.950 0.132 0.000 2.776 139 F HA 0.100 4.630 4.527 0.004 0.000 0.300 139 F C 0.821 176.683 175.800 0.105 0.000 1.116 139 F CA -0.589 57.511 58.000 0.165 0.000 1.375 139 F CB -0.556 38.491 39.000 0.077 0.000 1.109 139 F HN -0.132 nan 8.300 nan 0.000 0.585 140 D N 0.463 121.006 120.400 0.238 0.000 2.697 140 D HA -0.311 4.331 4.640 0.004 0.000 0.235 140 D C -0.511 175.845 176.300 0.095 0.000 1.167 140 D CA 0.356 54.436 54.000 0.133 0.000 0.656 140 D CB -1.237 39.629 40.800 0.110 0.000 1.025 140 D HN 0.380 nan 8.370 nan 0.000 0.419 141 Y N 0.783 121.072 120.300 -0.018 0.000 2.594 141 Y HA 0.375 4.927 4.550 0.004 0.000 0.344 141 Y C 1.547 177.427 175.900 -0.033 0.000 1.185 141 Y CA 1.186 59.232 58.100 -0.090 0.000 1.565 141 Y CB 0.028 38.441 38.460 -0.078 0.000 1.415 141 Y HN 0.401 nan 8.280 nan 0.000 0.488 142 G N 4.143 112.817 108.800 -0.210 0.000 2.634 142 G HA2 -0.497 3.466 3.960 0.004 0.000 0.309 142 G HA3 -0.497 3.466 3.960 0.004 0.000 0.309 142 G C 0.944 175.847 174.900 0.005 0.000 1.265 142 G CA 0.716 45.745 45.100 -0.118 0.000 0.998 142 G HN 0.824 nan 8.290 nan 0.000 0.551 143 N N 1.309 120.032 118.700 0.037 0.000 2.461 143 N HA 0.003 4.745 4.740 0.004 0.000 0.188 143 N C 1.214 176.775 175.510 0.084 0.000 1.134 143 N CA 1.446 54.528 53.050 0.053 0.000 0.878 143 N CB -0.227 38.287 38.487 0.046 0.000 0.972 143 N HN 0.974 nan 8.380 nan 0.000 0.456 144 Q N -0.794 119.087 119.800 0.134 0.000 2.436 144 Q HA -0.212 4.130 4.340 0.004 0.000 0.264 144 Q C -1.086 175.005 176.000 0.152 0.000 1.093 144 Q CA 1.099 56.995 55.803 0.157 0.000 0.994 144 Q CB -1.584 27.215 28.738 0.103 0.000 1.434 144 Q HN 0.477 nan 8.270 nan 0.000 0.520 145 D N -0.427 120.059 120.400 0.144 0.000 2.411 145 D HA 0.179 4.821 4.640 0.004 0.000 0.225 145 D C -0.733 175.660 176.300 0.155 0.000 1.156 145 D CA -0.317 53.756 54.000 0.121 0.000 0.874 145 D CB 0.006 40.845 40.800 0.065 0.000 1.034 145 D HN 0.177 nan 8.370 nan 0.000 0.502 146 F N 2.139 122.097 119.950 0.012 0.000 2.750 146 F HA 0.042 4.571 4.527 0.004 0.000 0.297 146 F C 1.983 177.796 175.800 0.022 0.000 1.138 146 F CA -0.147 57.862 58.000 0.015 0.000 1.346 146 F CB 0.355 39.373 39.000 0.029 0.000 0.965 146 F HN 0.321 nan 8.300 nan 0.000 0.514 147 S N -1.195 114.539 115.700 0.056 0.000 2.461 147 S HA 0.286 4.758 4.470 0.004 0.000 0.228 147 S C 1.574 176.147 174.600 -0.044 0.000 1.005 147 S CA 0.473 58.689 58.200 0.026 0.000 0.942 147 S CB -0.543 62.672 63.200 0.025 0.000 0.776 147 S HN 0.621 nan 8.310 nan 0.000 0.514 148 G N 1.503 110.228 108.800 -0.125 0.000 2.539 148 G HA2 -0.209 3.753 3.960 0.004 0.000 0.256 148 G HA3 -0.209 3.753 3.960 0.004 0.000 0.256 148 G C -0.925 173.919 174.900 -0.094 0.000 1.233 148 G CA 0.174 45.181 45.100 -0.156 0.000 0.936 148 G HN 0.560 nan 8.290 nan 0.000 0.571 152 R N -0.250 120.243 120.500 -0.013 0.000 2.334 152 R HA 0.580 4.922 4.340 0.004 0.000 0.216 152 R C 1.541 177.836 176.300 -0.008 0.000 0.905 152 R CA 1.520 57.613 56.100 -0.012 0.000 1.064 152 R CB -1.472 28.816 30.300 -0.019 0.000 1.046 152 R HN 2.100 nan 8.270 nan 0.000 0.508 153 N N 2.218 120.915 118.700 -0.006 0.000 2.705 153 N HA -0.204 4.538 4.740 0.004 0.000 0.255 153 N C 0.315 175.827 175.510 0.004 0.000 1.008 153 N CA 1.086 54.139 53.050 0.005 0.000 0.742 153 N CB -2.412 nan 38.487 nan 0.000 0.906 153 N HN 0.894 nan 8.380 nan 0.000 0.541 154 N N -1.327 117.361 118.700 -0.020 0.000 2.328 154 N HA 0.279 5.021 4.740 0.004 0.000 0.247 154 N C 1.594 177.064 175.510 -0.065 0.000 1.165 154 N CA 0.669 53.699 53.050 -0.034 0.000 0.873 154 N CB -0.226 38.226 38.487 -0.059 0.000 1.125 154 N HN 0.597 nan 8.380 nan 0.000 0.513 155 G N 1.345 110.122 108.800 -0.039 0.000 2.446 155 G HA2 -0.192 3.770 3.960 0.004 0.000 0.217 155 G HA3 -0.192 3.770 3.960 0.004 0.000 0.217 155 G C 1.351 176.251 174.900 0.000 0.000 1.168 155 G CA 0.457 45.501 45.100 -0.093 0.000 0.771 155 G HN 0.331 nan 8.290 nan 0.000 0.551 156 L N 1.136 122.489 121.223 0.217 0.000 2.353 156 L HA -0.053 4.289 4.340 0.004 0.000 0.220 156 L C 2.968 180.076 176.870 0.396 0.000 1.133 156 L CA 1.617 56.701 54.840 0.405 0.000 0.798 156 L CB -0.294 41.931 42.059 0.276 0.000 0.922 156 L HN 0.518 nan 8.230 nan 0.000 0.445 157 T N -5.652 108.992 114.554 0.149 0.000 2.990 157 T HA 0.113 4.465 4.350 0.004 0.000 0.250 157 T C 1.092 175.578 174.700 -0.356 0.000 1.041 157 T CA -0.039 62.093 62.100 0.054 0.000 1.010 157 T CB 0.406 69.289 68.868 0.025 0.000 1.003 157 T HN 0.314 nan 8.240 nan 0.000 0.499 158 E N -0.230 119.644 120.200 -0.543 0.000 2.713 158 E HA 0.443 4.795 4.350 0.004 0.000 0.199 158 E C 1.589 177.704 176.600 -0.809 0.000 0.940 158 E CA 0.246 56.139 56.400 -0.846 0.000 1.310 158 E CB 0.398 29.829 29.700 -0.449 0.000 1.129 158 E HN 0.377 nan 8.360 nan 0.000 0.557 159 A N 1.068 123.461 122.820 -0.712 0.000 2.032 159 A HA -0.174 4.148 4.320 0.004 0.000 0.221 159 A C 1.756 179.043 177.584 -0.495 0.000 1.165 159 A CA 1.516 53.146 52.037 -0.678 0.000 0.645 159 A CB -0.967 17.257 19.000 -1.292 0.000 0.807 159 A HN 0.603 nan 8.150 nan 0.000 0.453 160 W N -1.662 119.328 121.300 -0.516 0.000 3.290 160 W HA 0.539 5.201 4.660 0.004 0.000 0.287 160 W C -0.214 176.224 176.519 -0.135 0.000 1.288 160 W CA -0.412 56.698 57.345 -0.390 0.000 1.725 160 W CB -0.305 28.822 29.460 -0.554 0.000 1.103 160 W HN -0.022 nan 8.180 nan 0.000 0.670 161 L N 3.277 124.186 121.223 -0.524 0.000 2.321 161 L HA 0.257 4.599 4.340 0.004 0.000 0.272 161 L C 0.237 177.016 176.870 -0.152 0.000 1.050 161 L CA -0.725 53.929 54.840 -0.310 0.000 0.893 161 L CB 0.421 42.205 42.059 -0.459 0.000 1.272 161 L HN 0.008 nan 8.230 nan 0.000 0.435 162 E N 0.528 120.711 120.200 -0.029 0.000 2.199 162 E HA -0.233 4.119 4.350 0.004 0.000 0.208 162 E C -0.007 176.570 176.600 -0.039 0.000 1.310 162 E CA 0.834 57.240 56.400 0.010 0.000 0.709 162 E CB -0.763 28.966 29.700 0.049 0.000 1.127 162 E HN 0.715 nan 8.360 nan 0.000 0.354 163 S N -1.216 114.439 115.700 -0.075 0.000 4.163 163 S HA 0.408 4.880 4.470 0.004 0.000 0.246 163 S C 1.442 175.997 174.600 -0.075 0.000 1.069 163 S CA 0.341 58.479 58.200 -0.103 0.000 1.544 163 S CB 0.665 63.746 63.200 -0.199 0.000 1.166 163 S HN 0.262 nan 8.310 nan 0.000 0.747 164 S N 0.849 116.486 115.700 -0.105 0.000 2.387 164 S HA 0.100 4.572 4.470 0.004 0.000 0.226 164 S C 0.746 175.327 174.600 -0.030 0.000 1.026 164 S CA 0.366 58.528 58.200 -0.063 0.000 0.972 164 S CB -0.700 62.457 63.200 -0.070 0.000 0.814 164 S HN 0.463 nan 8.310 nan 0.000 0.477 165 L N 2.960 124.149 121.223 -0.057 0.000 2.462 165 L HA 0.394 4.737 4.340 0.004 0.000 0.272 165 L C -0.516 176.391 176.870 0.062 0.000 1.166 165 L CA 0.534 55.384 54.840 0.017 0.000 0.880 165 L CB 0.193 42.235 42.059 -0.028 0.000 1.142 165 L HN 0.123 nan 8.230 nan 0.000 0.473 166 K N 6.671 127.121 120.400 0.085 0.000 2.469 166 K HA 0.604 4.927 4.320 0.004 0.000 0.254 166 K C -1.327 175.305 176.600 0.054 0.000 0.939 166 K CA -0.529 55.812 56.287 0.090 0.000 0.812 166 K CB 2.605 35.147 32.500 0.070 0.000 1.301 166 K HN 0.692 nan 8.250 nan 0.000 0.433 167 I N 0.209 120.819 120.570 0.066 0.000 2.841 167 I HA 0.254 4.426 4.170 0.004 0.000 0.298 167 I C -0.671 175.531 176.117 0.142 0.000 1.304 167 I CA -0.350 60.930 61.300 -0.033 0.000 1.019 167 I CB 2.217 40.011 38.000 -0.344 0.000 1.282 167 I HN 0.781 nan 8.210 nan 0.000 0.432 168 S N 5.057 120.808 115.700 0.086 0.000 2.687 168 S HA 0.584 5.056 4.470 0.004 0.000 0.283 168 S C -2.322 172.404 174.600 0.210 0.000 1.170 168 S CA -1.151 57.138 58.200 0.148 0.000 1.008 168 S CB 1.676 64.904 63.200 0.047 0.000 1.026 168 S HN 0.468 nan 8.310 nan 0.000 0.541 169 P HA -0.081 nan 4.420 nan 0.000 0.216 169 P C 1.408 178.744 177.300 0.061 0.000 1.150 169 P CA 1.080 64.309 63.100 0.216 0.000 0.837 169 P CB 0.075 31.824 31.700 0.081 0.000 0.786 170 E N -0.045 120.164 120.200 0.015 0.000 2.077 170 E HA -0.208 4.144 4.350 0.004 0.000 0.193 170 E C 1.917 178.465 176.600 -0.087 0.000 0.989 170 E CA 1.292 57.664 56.400 -0.046 0.000 0.800 170 E CB -0.497 29.192 29.700 -0.019 0.000 0.746 170 E HN 0.463 nan 8.360 nan 0.000 0.452 171 E N 0.492 120.658 120.200 -0.056 0.000 2.106 171 E HA -0.145 4.207 4.350 0.004 0.000 0.192 171 E C 2.186 178.727 176.600 -0.099 0.000 0.984 171 E CA 0.588 56.937 56.400 -0.086 0.000 0.806 171 E CB 0.037 29.674 29.700 -0.106 0.000 0.750 171 E HN 0.229 nan 8.360 nan 0.000 0.458 172 Q N 0.182 119.928 119.800 -0.090 0.000 2.167 172 Q HA -0.140 4.202 4.340 0.004 0.000 0.202 172 Q C 2.277 178.222 176.000 -0.092 0.000 0.970 172 Q CA 0.733 56.485 55.803 -0.085 0.000 0.855 172 Q CB 0.027 28.699 28.738 -0.111 0.000 0.911 172 Q HN 0.349 nan 8.270 nan 0.000 0.438 173 I N 1.232 121.712 120.570 -0.150 0.000 2.163 173 I HA -0.266 3.906 4.170 0.004 0.000 0.243 173 I C 2.259 178.247 176.117 -0.216 0.000 1.085 173 I CA 1.413 62.565 61.300 -0.247 0.000 1.347 173 I CB -0.877 36.869 38.000 -0.424 0.000 1.044 173 I HN 0.259 nan 8.210 nan 0.000 0.408 174 Q N -0.400 119.297 119.800 -0.171 0.000 2.167 174 Q HA -0.187 4.155 4.340 0.004 0.000 0.202 174 Q C 2.109 178.112 176.000 0.006 0.000 0.970 174 Q CA 1.238 56.983 55.803 -0.097 0.000 0.855 174 Q CB -0.753 27.943 28.738 -0.070 0.000 0.911 174 Q HN 0.452 nan 8.270 nan 0.000 0.438 175 F N 1.242 121.110 119.950 -0.137 0.000 2.102 175 F HA -0.127 4.402 4.527 0.004 0.000 0.298 175 F C 1.900 177.628 175.800 -0.120 0.000 1.105 175 F CA 0.998 58.931 58.000 -0.111 0.000 1.239 175 F CB -0.438 38.494 39.000 -0.113 0.000 0.991 175 F HN -0.029 nan 8.300 nan 0.000 0.474 176 L N -0.047 121.008 121.223 -0.280 0.000 2.083 176 L HA -0.203 4.140 4.340 0.004 0.000 0.209 176 L C 2.708 179.533 176.870 -0.075 0.000 1.083 176 L CA 1.333 55.979 54.840 -0.323 0.000 0.752 176 L CB -0.645 41.152 42.059 -0.437 0.000 0.899 176 L HN 0.059 nan 8.230 nan 0.000 0.433 177 R N 0.312 120.761 120.500 -0.086 0.000 2.073 177 R HA -0.160 4.182 4.340 0.004 0.000 0.234 177 R C 2.314 178.566 176.300 -0.079 0.000 1.134 177 R CA 1.351 57.424 56.100 -0.044 0.000 0.952 177 R CB -0.250 30.021 30.300 -0.049 0.000 0.850 177 R HN 0.346 nan 8.270 nan 0.000 0.433 178 K N 0.392 120.735 120.400 -0.095 0.000 2.147 178 K HA -0.115 4.207 4.320 0.004 0.000 0.205 178 K C 2.073 178.558 176.600 -0.191 0.000 1.049 178 K CA 1.195 57.427 56.287 -0.092 0.000 0.936 178 K CB -0.131 32.357 32.500 -0.019 0.000 0.722 178 K HN 0.184 nan 8.250 nan 0.000 0.446 179 I N 0.866 121.247 120.570 -0.314 0.000 2.110 179 I HA -0.272 3.900 4.170 0.004 0.000 0.236 179 I C 2.443 178.298 176.117 -0.436 0.000 1.068 179 I CA 1.191 62.235 61.300 -0.427 0.000 1.333 179 I CB -0.190 37.520 38.000 -0.484 0.000 1.054 179 I HN 0.116 nan 8.210 nan 0.000 0.402 180 I N 0.842 121.177 120.570 -0.391 0.000 2.454 180 I HA -0.284 3.888 4.170 0.004 0.000 0.254 180 I C 1.623 177.636 176.117 -0.173 0.000 1.156 180 I CA 1.664 62.700 61.300 -0.440 0.000 1.433 180 I CB -0.251 37.424 38.000 -0.540 0.000 1.082 180 I HN 0.304 nan 8.210 nan 0.000 0.432 181 N N -0.524 118.106 118.700 -0.117 0.000 2.412 181 N HA -0.043 4.699 4.740 0.004 0.000 0.184 181 N C -0.170 175.382 175.510 0.071 0.000 1.101 181 N CA 0.074 53.106 53.050 -0.030 0.000 0.881 181 N CB 0.098 38.560 38.487 -0.042 0.000 0.969 181 N HN 0.329 nan 8.380 nan 0.000 0.459 182 H N -0.779 118.203 119.070 -0.147 0.000 2.862 182 H HA -0.147 4.411 4.556 0.003 0.000 0.290 182 H C -0.601 174.686 175.328 -0.068 0.000 1.211 182 H CA 0.444 56.423 56.048 -0.115 0.000 1.140 182 H CB -2.005 27.691 29.762 -0.109 0.000 1.341 182 H HN 0.482 nan 8.280 nan 0.000 0.392 183 N N 0.877 119.577 118.700 0.001 0.000 2.758 183 N HA 0.321 5.064 4.740 0.004 0.000 0.293 183 N C -0.399 175.131 175.510 0.033 0.000 1.273 183 N CA -0.068 52.994 53.050 0.020 0.000 1.022 183 N CB 0.673 39.168 38.487 0.012 0.000 1.334 183 N HN 0.172 nan 8.380 nan 0.000 0.519 184 L N 0.672 121.915 121.223 0.035 0.000 2.409 184 L HA 0.478 4.820 4.340 0.004 0.000 0.262 184 L C -2.091 174.849 176.870 0.117 0.000 0.992 184 L CA -1.794 53.105 54.840 0.099 0.000 0.817 184 L CB 2.678 44.776 42.059 0.065 0.000 1.350 184 L HN 0.015 nan 8.230 nan 0.000 0.411 185 P HA 0.115 nan 4.420 nan 0.000 0.218 185 P C -0.799 176.604 177.300 0.171 0.000 1.793 185 P CA 0.045 63.225 63.100 0.133 0.000 0.941 185 P CB -0.067 31.696 31.700 0.105 0.000 1.919 186 V N -2.721 117.286 119.914 0.156 0.000 3.130 186 V HA 0.521 4.643 4.120 0.004 0.000 0.310 186 V C -0.051 176.097 176.094 0.089 0.000 1.158 186 V CA -1.710 60.688 62.300 0.164 0.000 1.029 186 V CB 2.036 33.981 31.823 0.203 0.000 1.057 186 V HN -0.107 nan 8.190 nan 0.000 0.436 187 K N 2.142 122.593 120.400 0.085 0.000 2.485 187 K HA 0.137 4.459 4.320 0.004 0.000 0.277 187 K C 0.863 177.478 176.600 0.024 0.000 0.990 187 K CA 0.149 56.469 56.287 0.056 0.000 0.994 187 K CB 0.213 32.749 32.500 0.061 0.000 0.906 187 K HN 0.686 nan 8.250 nan 0.000 0.488 188 N N 1.206 119.939 118.700 0.055 0.000 2.166 188 N HA -0.158 4.584 4.740 0.004 0.000 0.186 188 N C 1.692 177.218 175.510 0.026 0.000 1.019 188 N CA 1.689 54.811 53.050 0.120 0.000 0.856 188 N CB -0.181 38.400 38.487 0.157 0.000 0.993 188 N HN 0.614 nan 8.380 nan 0.000 0.426 189 S N 0.532 116.220 115.700 -0.019 0.000 2.423 189 S HA 0.053 4.525 4.470 0.004 0.000 0.231 189 S C 2.131 176.613 174.600 -0.196 0.000 1.014 189 S CA 0.834 58.980 58.200 -0.090 0.000 0.965 189 S CB -0.206 62.958 63.200 -0.060 0.000 0.785 189 S HN 0.319 nan 8.310 nan 0.000 0.495 190 A N 1.995 124.739 122.820 -0.127 0.000 1.898 190 A HA 0.132 4.454 4.320 0.004 0.000 0.216 190 A C 2.199 179.638 177.584 -0.241 0.000 1.181 190 A CA 1.300 53.254 52.037 -0.139 0.000 0.620 190 A CB -0.737 18.287 19.000 0.038 0.000 0.819 190 A HN 0.572 nan 8.150 nan 0.000 0.442 191 I N -0.487 119.932 120.570 -0.251 0.000 2.163 191 I HA -0.182 3.991 4.170 0.004 0.000 0.240 191 I C 2.393 178.300 176.117 -0.349 0.000 1.081 191 I CA 1.237 62.321 61.300 -0.361 0.000 1.353 191 I CB -0.336 37.311 38.000 -0.589 0.000 1.054 191 I HN 0.268 nan 8.210 nan 0.000 0.407 192 E N 0.728 120.761 120.200 -0.279 0.000 2.150 192 E HA -0.147 4.205 4.350 0.004 0.000 0.193 192 E C 1.809 178.253 176.600 -0.260 0.000 0.985 192 E CA 0.822 57.080 56.400 -0.237 0.000 0.814 192 E CB -0.461 29.156 29.700 -0.138 0.000 0.752 192 E HN 0.469 nan 8.360 nan 0.000 0.466 193 N N 0.260 118.734 118.700 -0.377 0.000 2.188 193 N HA -0.071 4.672 4.740 0.004 0.000 0.184 193 N C 1.761 177.050 175.510 -0.368 0.000 1.018 193 N CA 1.173 53.926 53.050 -0.495 0.000 0.858 193 N CB -0.385 37.449 38.487 -1.089 0.000 0.989 193 N HN 0.119 nan 8.380 nan 0.000 0.426 194 T N 1.704 116.059 114.554 -0.332 0.000 2.777 194 T HA 0.058 4.410 4.350 0.004 0.000 0.266 194 T C 2.100 176.747 174.700 -0.087 0.000 1.040 194 T CA 0.564 62.584 62.100 -0.133 0.000 1.141 194 T CB -0.084 68.706 68.868 -0.129 0.000 0.868 194 T HN 0.162 nan 8.240 nan 0.000 0.444 195 I N 0.923 121.402 120.570 -0.151 0.000 2.226 195 I HA -0.162 4.010 4.170 0.004 0.000 0.245 195 I C 2.758 178.921 176.117 0.076 0.000 1.100 195 I CA 1.344 62.578 61.300 -0.110 0.000 1.374 195 I CB -0.373 37.384 38.000 -0.404 0.000 1.057 195 I HN 0.349 nan 8.210 nan 0.000 0.413 196 E N 1.269 121.483 120.200 0.024 0.000 2.085 196 E HA -0.254 4.098 4.350 0.004 0.000 0.194 196 E C 1.597 178.306 176.600 0.182 0.000 0.994 196 E CA 1.406 57.884 56.400 0.130 0.000 0.801 196 E CB 0.042 29.755 29.700 0.020 0.000 0.743 196 E HN 0.437 nan 8.360 nan 0.000 0.453 197 N N -0.249 118.518 118.700 0.112 0.000 2.550 197 N HA -0.057 4.685 4.740 0.004 0.000 0.186 197 N C 1.114 176.684 175.510 0.101 0.000 1.110 197 N CA 0.762 53.882 53.050 0.117 0.000 0.912 197 N CB 0.062 38.624 38.487 0.125 0.000 0.968 197 N HN 0.318 nan 8.380 nan 0.000 0.448 198 M N -1.044 118.650 119.600 0.158 0.000 2.441 198 M HA 0.073 4.555 4.480 0.004 0.000 0.244 198 M C -0.140 176.286 176.300 0.210 0.000 1.122 198 M CA -0.276 55.115 55.300 0.152 0.000 1.041 198 M CB 0.210 32.917 32.600 0.178 0.000 1.438 198 M HN -0.025 nan 8.290 nan 0.000 0.484 199 Y N 1.454 121.838 120.300 0.140 0.000 2.717 199 Y HA -0.047 4.505 4.550 0.003 0.000 0.330 199 Y C 0.410 176.256 175.900 -0.089 0.000 1.217 199 Y CA 0.790 58.818 58.100 -0.119 0.000 1.506 199 Y CB 0.483 38.845 38.460 -0.164 0.000 1.268 199 Y HN 0.093 nan 8.280 nan 0.000 0.561 200 L N 3.616 124.251 121.223 -0.979 0.000 2.588 200 L HA 0.227 4.569 4.340 0.004 0.000 0.194 200 L C -0.049 176.319 176.870 -0.837 0.000 1.070 200 L CA 0.221 54.669 54.840 -0.654 0.000 0.852 200 L CB 0.217 42.138 42.059 -0.231 0.000 1.199 200 L HN 0.758 nan 8.230 nan 0.000 0.486 201 Q N -1.718 117.499 119.800 -0.972 0.000 2.973 201 Q HA 0.255 4.597 4.340 0.004 0.000 0.313 201 Q C -2.039 173.843 176.000 -0.197 0.000 0.860 201 Q CA -0.918 54.603 55.803 -0.471 0.000 0.780 201 Q CB 1.334 29.942 28.738 -0.215 0.000 1.485 201 Q HN -0.222 nan 8.270 nan 0.000 0.453 202 D N 0.732 121.134 120.400 0.004 0.000 2.181 202 D HA 0.548 5.190 4.640 0.004 0.000 0.248 202 D C -0.184 176.126 176.300 0.016 0.000 1.020 202 D CA -0.379 53.658 54.000 0.062 0.000 0.891 202 D CB 1.434 42.291 40.800 0.095 0.000 1.187 202 D HN 0.433 nan 8.370 nan 0.000 0.443 203 L N 1.052 122.290 121.223 0.024 0.000 2.543 203 L HA 0.151 4.493 4.340 0.004 0.000 0.231 203 L C 1.443 178.313 176.870 0.001 0.000 1.194 203 L CA -0.731 54.109 54.840 -0.000 0.000 0.823 203 L CB 0.390 42.448 42.059 -0.002 0.000 1.374 203 L HN 0.237 nan 8.230 nan 0.000 0.507 204 D N 0.384 120.775 120.400 -0.014 0.000 2.133 204 D HA -0.175 4.467 4.640 0.004 0.000 0.195 204 D C 1.230 177.530 176.300 -0.001 0.000 0.997 204 D CA 1.633 55.626 54.000 -0.013 0.000 0.840 204 D CB -0.368 40.417 40.800 -0.025 0.000 0.947 204 D HN 0.562 nan 8.370 nan 0.000 0.452 205 N N -0.945 117.758 118.700 0.005 0.000 2.322 205 N HA 0.053 4.796 4.740 0.004 0.000 0.216 205 N C -0.198 175.331 175.510 0.032 0.000 1.144 205 N CA 0.105 53.164 53.050 0.015 0.000 0.830 205 N CB 0.636 39.131 38.487 0.013 0.000 1.034 205 N HN -0.200 nan 8.380 nan 0.000 0.484 206 S N -2.536 113.186 115.700 0.036 0.000 2.765 206 S HA -0.179 4.293 4.470 0.004 0.000 0.266 206 S C 0.056 174.704 174.600 0.080 0.000 1.302 206 S CA 1.055 59.287 58.200 0.053 0.000 1.274 206 S CB -2.181 61.048 63.200 0.049 0.000 1.559 206 S HN 0.633 nan 8.310 nan 0.000 0.658 207 T N 3.500 118.104 114.554 0.083 0.000 2.928 207 T HA 0.171 4.523 4.350 0.004 0.000 0.305 207 T C 0.410 175.198 174.700 0.146 0.000 1.035 207 T CA 0.402 62.576 62.100 0.123 0.000 1.145 207 T CB 0.371 69.304 68.868 0.108 0.000 0.963 207 T HN 0.242 nan 8.240 nan 0.000 0.545 208 K N 2.408 122.938 120.400 0.216 0.000 2.234 208 K HA 0.423 4.745 4.320 0.004 0.000 0.282 208 K C -0.577 176.180 176.600 0.262 0.000 1.039 208 K CA -0.803 55.632 56.287 0.245 0.000 0.928 208 K CB 0.939 33.630 32.500 0.319 0.000 1.039 208 K HN 0.259 nan 8.250 nan 0.000 0.470 209 L N 4.016 125.282 121.223 0.072 0.000 2.305 209 L HA 0.367 4.709 4.340 0.004 0.000 0.284 209 L C -1.705 175.130 176.870 -0.058 0.000 1.013 209 L CA -0.396 54.517 54.840 0.121 0.000 0.819 209 L CB 0.522 42.628 42.059 0.078 0.000 1.227 209 L HN 0.425 nan 8.230 nan 0.000 0.417 210 Y N 4.057 124.521 120.300 0.274 0.000 2.331 210 Y HA 0.838 5.390 4.550 0.004 0.000 0.334 210 Y C 0.594 176.553 175.900 0.098 0.000 0.960 210 Y CA -0.532 57.703 58.100 0.225 0.000 1.130 210 Y CB 2.098 40.768 38.460 0.350 0.000 1.164 210 Y HN 0.739 nan 8.280 nan 0.000 0.458 211 G N 1.833 110.709 108.800 0.126 0.000 2.649 211 G HA2 0.635 4.597 3.960 0.004 0.000 0.290 211 G HA3 0.635 4.597 3.960 0.004 0.000 0.290 211 G C -2.109 172.727 174.900 -0.107 0.000 1.426 211 G CA -1.099 43.887 45.100 -0.189 0.000 0.794 211 G HN 0.337 nan 8.290 nan 0.000 0.483 212 K N 0.009 120.261 120.400 -0.247 0.000 2.525 212 K HA 0.668 4.990 4.320 0.004 0.000 0.254 212 K C 0.007 176.654 176.600 0.078 0.000 0.934 212 K CA -0.390 55.861 56.287 -0.061 0.000 0.802 212 K CB 1.663 34.065 32.500 -0.163 0.000 1.295 212 K HN 0.873 nan 8.250 nan 0.000 0.433 213 T N -0.296 114.398 114.554 0.233 0.000 2.902 213 T HA 0.853 5.205 4.350 0.004 0.000 0.280 213 T C 0.228 175.056 174.700 0.213 0.000 0.992 213 T CA -0.643 61.649 62.100 0.319 0.000 1.015 213 T CB 1.581 70.619 68.868 0.284 0.000 1.044 213 T HN 0.631 nan 8.240 nan 0.000 0.520 214 G N -0.683 108.294 108.800 0.294 0.000 2.766 214 G HA2 0.732 4.694 3.960 0.004 0.000 0.297 214 G HA3 0.732 4.694 3.960 0.004 0.000 0.297 214 G C -1.412 173.708 174.900 0.368 0.000 1.431 214 G CA -0.481 44.796 45.100 0.295 0.000 1.042 214 G HN 1.135 nan 8.290 nan 0.000 0.542 215 A N 0.005 122.985 122.820 0.267 0.000 2.612 215 A HA 1.077 5.399 4.320 0.004 0.000 0.293 215 A C -0.149 177.496 177.584 0.102 0.000 1.075 215 A CA -0.051 52.086 52.037 0.167 0.000 0.680 215 A CB 1.818 20.865 19.000 0.079 0.000 1.279 215 A HN 2.433 nan 8.150 nan 0.000 0.411 216 G N -0.670 108.125 108.800 -0.009 0.000 2.368 216 G HA2 0.581 4.544 3.960 0.004 0.000 0.293 216 G HA3 0.581 4.544 3.960 0.004 0.000 0.293 216 G C -1.352 173.467 174.900 -0.135 0.000 1.467 216 G CA -0.654 44.425 45.100 -0.034 0.000 0.804 216 G HN 0.615 nan 8.290 nan 0.000 0.535 220 A N 2.372 125.236 122.820 0.074 0.000 2.546 220 A HA 0.441 4.763 4.320 0.004 0.000 0.243 220 A C 0.997 178.600 177.584 0.033 0.000 1.063 220 A CA 0.853 52.917 52.037 0.046 0.000 0.757 220 A CB -0.824 18.190 19.000 0.024 0.000 0.991 220 A HN 1.152 nan 8.150 nan 0.000 0.503 221 N N -0.287 118.424 118.700 0.018 0.000 2.778 221 N HA -0.200 4.542 4.740 0.004 0.000 0.249 221 N C 0.065 175.582 175.510 0.011 0.000 1.069 221 N CA 1.593 54.648 53.050 0.007 0.000 0.831 221 N CB -0.848 37.643 38.487 0.006 0.000 1.142 221 N HN 0.818 nan 8.380 nan 0.000 0.573 222 R N -1.317 119.200 120.500 0.028 0.000 2.869 222 R HA 0.429 4.771 4.340 0.004 0.000 0.263 222 R C 0.994 177.325 176.300 0.051 0.000 1.066 222 R CA -0.075 56.047 56.100 0.036 0.000 0.960 222 R CB 0.668 30.997 30.300 0.049 0.000 1.221 222 R HN 0.155 nan 8.270 nan 0.000 0.474 223 T N -1.900 112.691 114.554 0.061 0.000 3.065 223 T HA 0.240 4.592 4.350 0.004 0.000 0.252 223 T C 1.002 175.831 174.700 0.215 0.000 1.099 223 T CA -0.067 62.087 62.100 0.089 0.000 1.063 223 T CB -0.028 68.871 68.868 0.052 0.000 0.948 223 T HN 0.179 nan 8.240 nan 0.000 0.506 224 L N 1.637 122.960 121.223 0.166 0.000 2.483 224 L HA 0.235 4.577 4.340 0.004 0.000 0.275 224 L C 0.464 177.439 176.870 0.175 0.000 1.220 224 L CA 0.051 54.978 54.840 0.145 0.000 0.833 224 L CB 0.182 42.288 42.059 0.080 0.000 1.102 224 L HN 0.260 nan 8.230 nan 0.000 0.490 225 Q N 2.068 121.900 119.800 0.053 0.000 2.342 225 Q HA 0.410 4.753 4.340 0.004 0.000 0.267 225 Q C -1.132 174.825 176.000 -0.071 0.000 1.038 225 Q CA -0.854 54.887 55.803 -0.104 0.000 0.832 225 Q CB 2.257 30.873 28.738 -0.203 0.000 1.323 225 Q HN 0.520 nan 8.270 nan 0.000 0.448 226 N N 0.388 119.039 118.700 -0.082 0.000 2.361 226 N HA 0.645 5.388 4.740 0.004 0.000 0.302 226 N C -0.936 174.537 175.510 -0.062 0.000 1.074 226 N CA -0.313 52.688 53.050 -0.082 0.000 0.850 226 N CB 2.108 40.569 38.487 -0.045 0.000 1.228 226 N HN 0.727 nan 8.380 nan 0.000 0.491 227 G N 0.489 109.219 108.800 -0.116 0.000 2.667 227 G HA2 0.659 4.621 3.960 0.004 0.000 0.298 227 G HA3 0.659 4.621 3.960 0.004 0.000 0.298 227 G C -1.927 172.962 174.900 -0.017 0.000 1.377 227 G CA -0.585 44.524 45.100 0.014 0.000 0.964 227 G HN 0.413 nan 8.290 nan 0.000 0.493 228 W N 0.200 121.591 121.300 0.152 0.000 3.033 228 W HA 0.727 5.389 4.660 0.003 0.000 0.336 228 W C -1.408 175.275 176.519 0.274 0.000 1.173 228 W CA -0.913 56.538 57.345 0.177 0.000 1.185 228 W CB 2.632 32.160 29.460 0.113 0.000 1.425 228 W HN 0.430 nan 8.180 nan 0.000 0.536 229 F N 3.489 123.677 119.950 0.396 0.000 2.787 229 F HA 0.383 4.912 4.527 0.004 0.000 0.340 229 F C -0.719 175.237 175.800 0.259 0.000 1.232 229 F CA -0.931 57.243 58.000 0.289 0.000 1.051 229 F CB 0.966 40.145 39.000 0.299 0.000 1.330 229 F HN 0.482 nan 8.300 nan 0.000 0.522 230 E N 4.318 124.154 120.200 -0.605 0.000 2.429 230 E HA 0.918 5.271 4.350 0.004 0.000 0.276 230 E C -0.733 175.057 176.600 -1.350 0.000 0.953 230 E CA -1.018 54.806 56.400 -0.961 0.000 0.787 230 E CB 2.545 31.927 29.700 -0.530 0.000 1.307 230 E HN 0.902 nan 8.360 nan 0.000 0.458 231 G N 0.148 107.857 108.800 -1.819 0.000 2.513 231 G HA2 0.289 4.251 3.960 0.004 0.000 0.182 231 G HA3 0.289 4.251 3.960 0.004 0.000 0.182 231 G C -1.800 172.293 174.900 -1.345 0.000 1.190 231 G CA -0.715 43.510 45.100 -1.458 0.000 0.987 231 G HN 0.356 nan 8.290 nan 0.000 0.479 232 F N 0.555 120.473 119.950 -0.053 0.000 2.593 232 F HA 0.830 5.359 4.527 0.003 0.000 0.320 232 F C 0.369 176.456 175.800 0.477 0.000 1.060 232 F CA -1.004 57.095 58.000 0.165 0.000 0.940 232 F CB 2.194 41.170 39.000 -0.040 0.000 1.268 232 F HN 0.592 nan 8.300 nan 0.000 0.475 233 I N 0.140 121.089 120.570 0.631 0.000 2.647 233 I HA 0.702 4.874 4.170 0.004 0.000 0.295 233 I C -1.484 174.916 176.117 0.471 0.000 1.078 233 I CA -0.860 60.760 61.300 0.534 0.000 1.048 233 I CB 2.540 40.767 38.000 0.378 0.000 1.239 233 I HN 0.476 nan 8.210 nan 0.000 0.421 234 I N 4.008 124.833 120.570 0.424 0.000 2.448 234 I HA 0.304 4.477 4.170 0.004 0.000 0.281 234 I C 0.170 176.458 176.117 0.284 0.000 1.027 234 I CA -0.369 61.122 61.300 0.318 0.000 1.111 234 I CB 1.860 40.018 38.000 0.263 0.000 1.236 234 I HN 0.657 nan 8.210 nan 0.000 0.452 235 S N 4.429 120.313 115.700 0.306 0.000 2.576 235 S HA 0.024 4.496 4.470 0.004 0.000 0.272 235 S C 1.318 176.023 174.600 0.175 0.000 1.352 235 S CA -0.350 57.999 58.200 0.248 0.000 1.021 235 S CB 1.060 64.446 63.200 0.310 0.000 0.887 235 S HN 0.651 nan 8.310 nan 0.000 0.542 236 K N 1.334 121.813 120.400 0.132 0.000 2.211 236 K HA -0.136 4.186 4.320 0.004 0.000 0.204 236 K C 2.134 178.788 176.600 0.090 0.000 1.047 236 K CA 1.523 57.869 56.287 0.097 0.000 0.935 236 K CB -0.292 32.252 32.500 0.073 0.000 0.728 236 K HN 0.694 nan 8.250 nan 0.000 0.452 237 S N -1.289 114.474 115.700 0.106 0.000 2.447 237 S HA 0.017 4.489 4.470 0.004 0.000 0.233 237 S C 1.457 176.116 174.600 0.098 0.000 1.006 237 S CA 0.871 59.128 58.200 0.095 0.000 0.957 237 S CB 0.043 63.306 63.200 0.106 0.000 0.773 237 S HN 0.534 nan 8.310 nan 0.000 0.507 238 G N -0.060 108.811 108.800 0.117 0.000 2.184 238 G HA2 -0.228 3.734 3.960 0.004 0.000 0.206 238 G HA3 -0.228 3.734 3.960 0.004 0.000 0.206 238 G C -0.054 174.889 174.900 0.071 0.000 0.995 238 G CA 0.035 45.183 45.100 0.080 0.000 0.651 238 G HN 0.746 nan 8.290 nan 0.000 0.511 239 H N 1.761 120.852 119.070 0.036 0.000 2.886 239 H HA 0.558 5.116 4.556 0.003 0.000 0.329 239 H C 0.611 175.900 175.328 -0.064 0.000 1.044 239 H CA 0.714 56.731 56.048 -0.052 0.000 1.456 239 H CB 0.480 30.218 29.762 -0.039 0.000 1.464 239 H HN 0.280 nan 8.280 nan 0.000 0.573 240 K N 4.341 124.493 120.400 -0.413 0.000 2.138 240 K HA 0.336 4.658 4.320 0.004 0.000 0.263 240 K C -1.212 175.213 176.600 -0.291 0.000 0.965 240 K CA -0.606 55.573 56.287 -0.181 0.000 0.868 240 K CB 1.476 33.877 32.500 -0.164 0.000 1.083 240 K HN 0.479 nan 8.250 nan 0.000 0.443 241 Y N -0.669 119.736 120.300 0.175 0.000 2.615 241 Y HA 0.432 4.983 4.550 0.003 0.000 0.341 241 Y C -0.391 175.666 175.900 0.262 0.000 1.089 241 Y CA -1.283 56.950 58.100 0.221 0.000 1.049 241 Y CB 1.639 40.254 38.460 0.259 0.000 1.296 241 Y HN 0.286 nan 8.280 nan 0.000 0.470 242 V N 0.053 120.199 119.914 0.387 0.000 2.769 242 V HA 0.910 5.032 4.120 0.004 0.000 0.312 242 V C -1.129 175.072 176.094 0.178 0.000 1.061 242 V CA -1.128 61.272 62.300 0.166 0.000 0.931 242 V CB 1.780 33.611 31.823 0.012 0.000 1.010 242 V HN 0.761 nan 8.190 nan 0.000 0.433 243 F N 1.375 121.263 119.950 -0.104 0.000 2.645 243 F HA 0.967 5.496 4.527 0.003 0.000 0.310 243 F C -1.448 174.215 175.800 -0.228 0.000 1.102 243 F CA -1.243 56.654 58.000 -0.172 0.000 0.952 243 F CB 1.819 40.746 39.000 -0.121 0.000 1.326 243 F HN 0.460 nan 8.300 nan 0.000 0.456 244 V N 1.557 121.383 119.914 -0.146 0.000 2.733 244 V HA 0.618 4.740 4.120 0.004 0.000 0.306 244 V C -1.105 175.046 176.094 0.094 0.000 1.084 244 V CA -0.593 61.673 62.300 -0.056 0.000 0.905 244 V CB 1.714 33.531 31.823 -0.010 0.000 1.010 244 V HN 1.004 nan 8.190 nan 0.000 0.424 245 S N 3.136 119.055 115.700 0.366 0.000 2.552 245 S HA 0.912 5.385 4.470 0.004 0.000 0.314 245 S C -0.460 174.372 174.600 0.388 0.000 1.099 245 S CA 0.252 58.781 58.200 0.548 0.000 1.070 245 S CB 1.241 64.921 63.200 0.800 0.000 0.998 245 S HN 1.368 nan 8.310 nan 0.000 0.474 246 A N 3.393 126.334 122.820 0.202 0.000 2.556 246 A HA 0.933 5.256 4.320 0.004 0.000 0.294 246 A C -1.472 176.069 177.584 -0.071 0.000 1.091 246 A CA -0.832 51.163 52.037 -0.070 0.000 0.704 246 A CB 1.267 19.982 19.000 -0.476 0.000 1.300 246 A HN 1.547 nan 8.150 nan 0.000 0.406 247 L N -2.645 118.496 121.223 -0.136 0.000 2.775 247 L HA 0.942 5.285 4.340 0.004 0.000 0.263 247 L C -0.833 175.978 176.870 -0.099 0.000 1.017 247 L CA -0.350 54.463 54.840 -0.046 0.000 0.891 247 L CB 1.637 43.818 42.059 0.204 0.000 1.482 247 L HN 0.545 nan 8.230 nan 0.000 0.410 248 T N 0.171 114.693 114.554 -0.054 0.000 2.971 248 T HA 0.924 5.276 4.350 0.004 0.000 0.304 248 T C -0.366 174.335 174.700 0.001 0.000 1.038 248 T CA -0.185 61.887 62.100 -0.046 0.000 1.007 248 T CB 1.665 70.495 68.868 -0.065 0.000 1.055 248 T HN 1.325 nan 8.240 nan 0.000 0.451 249 G N 1.638 110.447 108.800 0.014 0.000 2.356 249 G HA2 0.384 4.346 3.960 0.004 0.000 0.294 249 G HA3 0.384 4.346 3.960 0.004 0.000 0.294 249 G C -1.817 173.109 174.900 0.045 0.000 1.423 249 G CA -1.027 44.094 45.100 0.034 0.000 0.806 249 G HN 0.628 nan 8.290 nan 0.000 0.527 250 N N 0.246 118.977 118.700 0.052 0.000 2.415 250 N HA 0.436 5.178 4.740 0.004 0.000 0.246 250 N C 0.553 176.099 175.510 0.061 0.000 1.078 250 N CA -0.251 52.839 53.050 0.066 0.000 0.942 250 N CB 0.772 39.294 38.487 0.057 0.000 1.140 250 N HN 0.304 nan 8.380 nan 0.000 0.501 251 L N 2.074 123.339 121.223 0.070 0.000 3.066 251 L HA 0.409 4.751 4.340 0.004 0.000 0.265 251 L C 1.027 177.944 176.870 0.078 0.000 1.232 251 L CA -0.406 54.467 54.840 0.054 0.000 1.031 251 L CB -0.329 41.746 42.059 0.026 0.000 1.379 251 L HN 0.703 nan 8.230 nan 0.000 0.563 252 G N 0.990 109.855 108.800 0.109 0.000 2.615 252 G HA2 -0.291 3.671 3.960 0.004 0.000 0.218 252 G HA3 -0.291 3.671 3.960 0.004 0.000 0.218 252 G C 0.515 175.541 174.900 0.209 0.000 1.339 252 G CA 0.004 45.175 45.100 0.118 0.000 0.884 252 G HN 0.277 nan 8.290 nan 0.000 0.559 253 S N -0.656 115.141 115.700 0.161 0.000 2.558 253 S HA 0.221 4.694 4.470 0.004 0.000 0.217 253 S C 0.666 175.445 174.600 0.299 0.000 0.975 253 S CA 1.012 59.327 58.200 0.192 0.000 0.912 253 S CB 0.123 63.354 63.200 0.051 0.000 0.776 253 S HN 0.682 nan 8.310 nan 0.000 0.526 254 N N 1.626 120.449 118.700 0.206 0.000 2.422 254 N HA 0.418 5.160 4.740 0.004 0.000 0.266 254 N C -1.259 174.308 175.510 0.095 0.000 1.007 254 N CA -0.534 52.602 53.050 0.144 0.000 0.941 254 N CB 1.254 39.783 38.487 0.069 0.000 1.115 254 N HN 0.168 nan 8.380 nan 0.000 0.492 255 L N 3.468 124.718 121.223 0.045 0.000 2.536 255 L HA 0.170 4.513 4.340 0.004 0.000 0.282 255 L C 0.931 177.761 176.870 -0.067 0.000 1.147 255 L CA 0.710 55.471 54.840 -0.132 0.000 0.936 255 L CB -0.525 41.435 42.059 -0.165 0.000 1.279 255 L HN 0.745 nan 8.230 nan 0.000 0.461 256 T N -2.307 112.210 114.554 -0.063 0.000 3.091 256 T HA 0.059 4.411 4.350 0.004 0.000 0.277 256 T C 1.534 176.218 174.700 -0.028 0.000 0.996 256 T CA 0.249 62.329 62.100 -0.032 0.000 0.897 256 T CB -0.071 68.785 68.868 -0.020 0.000 1.109 256 T HN 0.539 nan 8.240 nan 0.000 0.534 257 S N 2.709 118.383 115.700 -0.043 0.000 2.370 257 S HA -0.202 4.270 4.470 0.004 0.000 0.226 257 S C 2.249 176.873 174.600 0.040 0.000 1.033 257 S CA 1.627 59.820 58.200 -0.011 0.000 1.011 257 S CB -1.068 62.106 63.200 -0.043 0.000 0.852 257 S HN 0.735 nan 8.310 nan 0.000 0.457 258 S N 1.796 117.532 115.700 0.060 0.000 2.436 258 S HA 0.160 4.632 4.470 0.004 0.000 0.228 258 S C 1.849 176.482 174.600 0.056 0.000 1.014 258 S CA 0.549 58.822 58.200 0.122 0.000 0.950 258 S CB -0.826 62.476 63.200 0.170 0.000 0.784 258 S HN 0.545 nan 8.310 nan 0.000 0.504 259 I N 1.771 122.344 120.570 0.005 0.000 2.226 259 I HA -0.156 4.016 4.170 0.004 0.000 0.245 259 I C 2.806 178.881 176.117 -0.071 0.000 1.100 259 I CA 1.522 62.794 61.300 -0.047 0.000 1.374 259 I CB -0.267 37.708 38.000 -0.041 0.000 1.057 259 I HN 0.340 nan 8.210 nan 0.000 0.413 260 K N 1.291 121.664 120.400 -0.046 0.000 2.025 260 K HA -0.157 4.166 4.320 0.004 0.000 0.207 260 K C 2.241 178.798 176.600 -0.071 0.000 1.049 260 K CA 1.414 57.655 56.287 -0.076 0.000 0.933 260 K CB -0.106 32.360 32.500 -0.057 0.000 0.714 260 K HN 0.263 nan 8.250 nan 0.000 0.438 261 A N 1.642 124.493 122.820 0.050 0.000 1.933 261 A HA -0.216 4.106 4.320 0.004 0.000 0.218 261 A C 2.046 179.737 177.584 0.178 0.000 1.175 261 A CA 1.866 54.019 52.037 0.193 0.000 0.628 261 A CB -0.468 18.721 19.000 0.315 0.000 0.814 261 A HN 0.393 nan 8.150 nan 0.000 0.444 262 K N -0.089 120.308 120.400 -0.004 0.000 2.025 262 K HA -0.158 4.164 4.320 0.004 0.000 0.207 262 K C 2.195 178.611 176.600 -0.306 0.000 1.049 262 K CA 1.647 57.683 56.287 -0.418 0.000 0.933 262 K CB -0.208 31.801 32.500 -0.817 0.000 0.714 262 K HN 0.432 nan 8.250 nan 0.000 0.438 263 K N 0.424 120.690 120.400 -0.225 0.000 2.063 263 K HA -0.173 4.149 4.320 0.004 0.000 0.208 263 K C 1.681 178.166 176.600 -0.193 0.000 1.048 263 K CA 1.809 57.976 56.287 -0.200 0.000 0.928 263 K CB -0.075 32.320 32.500 -0.175 0.000 0.713 263 K HN 0.141 nan 8.250 nan 0.000 0.442 264 N N 0.813 119.386 118.700 -0.212 0.000 2.120 264 N HA -0.136 4.606 4.740 0.004 0.000 0.188 264 N C 1.660 177.062 175.510 -0.181 0.000 1.024 264 N CA 1.396 54.268 53.050 -0.296 0.000 0.852 264 N CB -0.472 37.671 38.487 -0.573 0.000 1.003 264 N HN 0.328 nan 8.380 nan 0.000 0.424 265 A N 1.147 123.982 122.820 0.026 0.000 1.877 265 A HA -0.058 4.264 4.320 0.004 0.000 0.216 265 A C 2.308 179.857 177.584 -0.059 0.000 1.186 265 A CA 0.956 53.083 52.037 0.149 0.000 0.620 265 A CB -0.675 18.655 19.000 0.551 0.000 0.822 265 A HN 0.222 nan 8.150 nan 0.000 0.443 266 I N -0.570 119.952 120.570 -0.079 0.000 2.315 266 I HA -0.204 3.968 4.170 0.004 0.000 0.248 266 I C 2.534 178.564 176.117 -0.145 0.000 1.117 266 I CA 1.645 62.877 61.300 -0.115 0.000 1.404 266 I CB -0.587 37.337 38.000 -0.127 0.000 1.071 266 I HN 0.253 nan 8.210 nan 0.000 0.419 267 T N 1.217 115.668 114.554 -0.172 0.000 2.708 267 T HA -0.102 4.250 4.350 0.004 0.000 0.266 267 T C 1.927 176.502 174.700 -0.210 0.000 1.037 267 T CA 1.355 63.346 62.100 -0.182 0.000 1.146 267 T CB -0.206 68.541 68.868 -0.203 0.000 0.865 267 T HN 0.233 nan 8.240 nan 0.000 0.435 268 I N 0.704 121.100 120.570 -0.289 0.000 2.179 268 I HA -0.125 4.047 4.170 0.004 0.000 0.242 268 I C 2.267 178.226 176.117 -0.263 0.000 1.088 268 I CA 1.178 62.257 61.300 -0.368 0.000 1.357 268 I CB -0.420 37.134 38.000 -0.744 0.000 1.051 268 I HN 0.191 nan 8.210 nan 0.000 0.409 269 L N 0.431 121.524 121.223 -0.217 0.000 2.046 269 L HA -0.224 4.118 4.340 0.004 0.000 0.208 269 L C 2.300 179.100 176.870 -0.117 0.000 1.077 269 L CA 1.245 55.998 54.840 -0.145 0.000 0.747 269 L CB -0.746 41.219 42.059 -0.156 0.000 0.896 269 L HN 0.340 nan 8.230 nan 0.000 0.432 270 N N -0.660 117.971 118.700 -0.114 0.000 2.188 270 N HA -0.122 4.621 4.740 0.004 0.000 0.184 270 N C 1.820 177.279 175.510 -0.086 0.000 1.018 270 N CA 1.661 54.659 53.050 -0.088 0.000 0.858 270 N CB -0.216 38.221 38.487 -0.084 0.000 0.989 270 N HN 0.286 nan 8.380 nan 0.000 0.426 271 T N 1.630 116.120 114.554 -0.107 0.000 2.821 271 T HA 0.053 4.405 4.350 0.004 0.000 0.267 271 T C 2.013 176.664 174.700 -0.083 0.000 1.046 271 T CA 0.512 62.554 62.100 -0.097 0.000 1.139 271 T CB -0.032 68.764 68.868 -0.119 0.000 0.871 271 T HN 0.162 nan 8.240 nan 0.000 0.454 272 L N 0.989 122.157 121.223 -0.092 0.000 2.376 272 L HA 0.093 4.435 4.340 0.004 0.000 0.219 272 L C 1.107 177.938 176.870 -0.066 0.000 1.133 272 L CA 0.186 54.981 54.840 -0.075 0.000 0.816 272 L CB -0.729 41.282 42.059 -0.080 0.000 0.933 272 L HN 0.321 nan 8.230 nan 0.000 0.449 273 N N 0.375 119.037 118.700 -0.063 0.000 2.716 273 N HA -0.214 4.528 4.740 0.004 0.000 0.250 273 N C -0.282 175.204 175.510 -0.040 0.000 1.033 273 N CA 0.413 53.436 53.050 -0.044 0.000 0.727 273 N CB -1.067 37.400 38.487 -0.033 0.000 0.950 273 N HN 0.268 nan 8.380 nan 0.000 0.541 274 L N 0.000 121.181 121.223 -0.070 0.000 2.949 274 L HA 0.000 4.342 4.340 0.004 0.000 0.249 274 L CA 0.000 54.789 54.840 -0.085 0.000 0.813 274 L CB 0.000 41.888 42.059 -0.286 0.000 0.961 274 L HN 0.000 nan 8.230 nan 0.000 0.502