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 1pso_1_E DATA FIRST_RESID 1 DATA SEQUENCE VDEQPLENYL DMEYFGTIGI GTPAQDFTVV FDTGSSNLWV PSVYcSSLAc DATA SEQUENCE TNHNRFNPED SSTYQSTSET VSITYGTGSM TGILGYDTVQ VGGISDTNQI DATA SEQUENCE FGLSETEPGS FLYYAPFDGI LGLAYPSISS SGATPVFDNI WNQGLVSQDL DATA SEQUENCE FSVYLSADDQ SGSVVIFGGI DSSYYTGSLN WVPVTVEGYW QITVDSITMN DATA SEQUENCE GEAIAcAEGc QAIVDTGTSL LTGPTSPIAN IQSDIGASEN SDGDMVVScS DATA SEQUENCE AISSLPDIVF TINGVQYPVP PSAYILQSEG ScISGFQGMN LPTESGELWI DATA SEQUENCE LGDVFIRQYF TVFDRANNQV GLAPVA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.184 176.094 0.149 0.000 1.182 1 V CA 0.000 62.386 62.300 0.143 0.000 1.235 1 V CB 0.000 31.909 31.823 0.143 0.000 1.184 2 D N 5.335 125.851 120.400 0.192 0.000 2.460 2 D HA 0.405 5.054 4.640 0.015 0.000 0.232 2 D C -0.536 175.908 176.300 0.239 0.000 1.079 2 D CA -0.194 53.931 54.000 0.209 0.000 0.864 2 D CB 1.703 42.647 40.800 0.240 0.000 1.048 2 D HN 0.634 nan 8.370 nan 0.000 0.523 3 E N 1.280 121.582 120.200 0.169 0.000 2.204 3 E HA 0.259 4.618 4.350 0.015 0.000 0.276 3 E C -0.435 176.228 176.600 0.105 0.000 0.974 3 E CA -0.835 55.640 56.400 0.124 0.000 0.815 3 E CB 1.973 31.727 29.700 0.091 0.000 1.119 3 E HN 0.131 nan 8.360 nan 0.000 0.393 4 Q N 3.780 123.602 119.800 0.037 0.000 2.394 4 Q HA 0.249 4.599 4.340 0.015 0.000 0.259 4 Q C -2.519 173.407 176.000 -0.124 0.000 1.021 4 Q CA -2.427 53.353 55.803 -0.039 0.000 0.805 4 Q CB 1.116 29.794 28.738 -0.099 0.000 1.226 4 Q HN 0.158 nan 8.270 nan 0.000 0.476 5 P HA 0.084 nan 4.420 nan 0.000 0.271 5 P C -0.914 176.336 177.300 -0.084 0.000 1.216 5 P CA 0.142 63.217 63.100 -0.043 0.000 0.771 5 P CB 0.846 32.551 31.700 0.008 0.000 0.864 6 L N 1.667 122.836 121.223 -0.090 0.000 2.346 6 L HA 0.451 4.800 4.340 0.015 0.000 0.274 6 L C 0.747 177.554 176.870 -0.104 0.000 1.007 6 L CA -0.894 53.887 54.840 -0.099 0.000 0.818 6 L CB 2.044 44.046 42.059 -0.094 0.000 1.284 6 L HN 0.350 nan 8.230 nan 0.000 0.424 7 E N 2.369 122.426 120.200 -0.239 0.000 2.259 7 E HA 0.075 4.434 4.350 0.015 0.000 0.281 7 E C -0.735 175.533 176.600 -0.553 0.000 1.027 7 E CA -0.554 55.624 56.400 -0.369 0.000 0.838 7 E CB 1.006 30.432 29.700 -0.457 0.000 1.066 7 E HN 0.418 nan 8.360 nan 0.000 0.401 8 N N 4.449 122.919 118.700 -0.384 0.000 2.420 8 N HA -0.006 4.743 4.740 0.015 0.000 0.249 8 N C -1.800 173.478 175.510 -0.386 0.000 1.033 8 N CA -0.140 52.571 53.050 -0.565 0.000 0.944 8 N CB 0.293 38.569 38.487 -0.353 0.000 1.113 8 N HN 0.459 nan 8.380 nan 0.000 0.502 9 Y N 6.102 126.087 120.300 -0.524 0.000 2.518 9 Y HA 0.287 4.846 4.550 0.014 0.000 0.344 9 Y C 0.848 176.653 175.900 -0.159 0.000 0.982 9 Y CA -0.469 57.517 58.100 -0.190 0.000 1.234 9 Y CB 0.051 38.573 38.460 0.103 0.000 1.114 9 Y HN 0.556 nan 8.280 nan 0.000 0.515 10 L N 5.741 126.706 121.223 -0.431 0.000 3.976 10 L HA -0.420 3.929 4.340 0.015 0.000 0.418 10 L C -0.002 176.750 176.870 -0.197 0.000 1.177 10 L CA 0.941 55.570 54.840 -0.352 0.000 0.968 10 L CB -1.300 40.470 42.059 -0.482 0.000 1.933 10 L HN 0.725 nan 8.230 nan 0.000 0.976 11 D N -2.481 117.791 120.400 -0.214 0.000 3.077 11 D HA -0.240 4.409 4.640 0.015 0.000 0.217 11 D C 1.123 177.415 176.300 -0.013 0.000 1.162 11 D CA 1.706 55.636 54.000 -0.117 0.000 0.943 11 D CB -0.380 40.408 40.800 -0.019 0.000 1.122 11 D HN 0.454 nan 8.370 nan 0.000 0.413 12 M N -0.637 118.944 119.600 -0.033 0.000 2.653 12 M HA 0.196 4.686 4.480 0.015 0.000 0.259 12 M C 0.321 176.744 176.300 0.206 0.000 1.244 12 M CA 0.935 56.310 55.300 0.125 0.000 1.163 12 M CB 0.348 33.047 32.600 0.166 0.000 1.309 12 M HN -0.065 nan 8.290 nan 0.000 0.509 13 E N -0.577 119.703 120.200 0.133 0.000 2.331 13 E HA 0.468 4.827 4.350 0.015 0.000 0.275 13 E C -1.763 174.808 176.600 -0.047 0.000 0.895 13 E CA -0.413 56.138 56.400 0.251 0.000 0.753 13 E CB 2.587 32.590 29.700 0.506 0.000 1.216 13 E HN 0.015 nan 8.360 nan 0.000 0.434 14 Y N 1.925 122.275 120.300 0.083 0.000 2.346 14 Y HA 0.475 5.034 4.550 0.015 0.000 0.332 14 Y C -0.769 175.164 175.900 0.055 0.000 0.985 14 Y CA -1.014 57.034 58.100 -0.087 0.000 1.112 14 Y CB 0.965 39.368 38.460 -0.094 0.000 1.170 14 Y HN 0.413 nan 8.280 nan 0.000 0.447 15 F N -0.101 119.957 119.950 0.180 0.000 2.613 15 F HA 1.030 5.567 4.527 0.017 0.000 0.310 15 F C -0.232 175.687 175.800 0.198 0.000 1.085 15 F CA -1.498 56.614 58.000 0.187 0.000 0.945 15 F CB 1.440 40.506 39.000 0.110 0.000 1.298 15 F HN 0.554 nan 8.300 nan 0.000 0.455 16 G N -0.274 108.862 108.800 0.560 0.000 2.818 16 G HA2 0.586 4.555 3.960 0.015 0.000 0.286 16 G HA3 0.586 4.555 3.960 0.015 0.000 0.286 16 G C -1.763 173.394 174.900 0.428 0.000 1.364 16 G CA -1.101 44.232 45.100 0.388 0.000 0.938 16 G HN 0.709 nan 8.290 nan 0.000 0.490 17 T N 0.954 115.681 114.554 0.288 0.000 2.767 17 T HA 0.518 4.878 4.350 0.015 0.000 0.284 17 T C 0.310 175.134 174.700 0.207 0.000 0.973 17 T CA -0.044 62.183 62.100 0.212 0.000 0.996 17 T CB 0.622 69.570 68.868 0.134 0.000 0.927 17 T HN 0.587 nan 8.240 nan 0.000 0.456 18 I N -0.194 120.486 120.570 0.182 0.000 2.863 18 I HA 0.953 5.132 4.170 0.015 0.000 0.311 18 I C 0.211 176.396 176.117 0.113 0.000 1.026 18 I CA -1.268 60.114 61.300 0.138 0.000 1.077 18 I CB 1.881 39.930 38.000 0.082 0.000 1.262 18 I HN 0.627 nan 8.210 nan 0.000 0.461 19 G N 4.619 113.463 108.800 0.074 0.000 2.417 19 G HA2 0.703 4.672 3.960 0.015 0.000 0.320 19 G HA3 0.703 4.672 3.960 0.015 0.000 0.320 19 G C -0.922 174.009 174.900 0.051 0.000 1.204 19 G CA -0.664 44.478 45.100 0.071 0.000 0.923 19 G HN 0.591 nan 8.290 nan 0.000 0.466 20 I N 1.975 122.621 120.570 0.125 0.000 2.406 20 I HA 0.711 4.890 4.170 0.015 0.000 0.290 20 I C 0.643 176.884 176.117 0.206 0.000 0.999 20 I CA -0.314 60.968 61.300 -0.030 0.000 1.124 20 I CB 1.713 39.450 38.000 -0.438 0.000 1.289 20 I HN 0.947 nan 8.210 nan 0.000 0.441 21 G N 3.927 112.827 108.800 0.166 0.000 2.603 21 G HA2 -0.090 3.879 3.960 0.015 0.000 0.686 21 G HA3 -0.090 3.879 3.960 0.015 0.000 0.686 21 G C -0.733 174.278 174.900 0.185 0.000 1.286 21 G CA -0.987 44.293 45.100 0.301 0.000 0.871 21 G HN 0.546 nan 8.290 nan 0.000 0.568 22 T N 3.319 117.977 114.554 0.173 0.000 2.833 22 T HA 0.663 5.022 4.350 0.015 0.000 0.297 22 T C -2.210 172.543 174.700 0.089 0.000 1.015 22 T CA -0.664 61.502 62.100 0.109 0.000 0.963 22 T CB 2.244 71.169 68.868 0.094 0.000 0.955 22 T HN 0.656 nan 8.240 nan 0.000 0.449 23 P HA 0.366 nan 4.420 nan 0.000 0.274 23 P C -0.439 176.908 177.300 0.079 0.000 1.237 23 P CA -0.591 62.544 63.100 0.058 0.000 0.793 23 P CB 0.583 32.303 31.700 0.033 0.000 0.977 24 A N 2.491 125.353 122.820 0.069 0.000 2.522 24 A HA 0.038 4.367 4.320 0.015 0.000 0.256 24 A C 0.395 178.017 177.584 0.064 0.000 1.086 24 A CA 0.130 52.216 52.037 0.083 0.000 0.763 24 A CB -0.697 18.334 19.000 0.051 0.000 1.024 24 A HN 0.502 nan 8.150 nan 0.000 0.502 25 Q N 1.861 121.739 119.800 0.130 0.000 2.256 25 Q HA 0.294 4.644 4.340 0.015 0.000 0.254 25 Q C -1.089 174.805 176.000 -0.178 0.000 0.916 25 Q CA -0.650 55.161 55.803 0.014 0.000 0.932 25 Q CB 1.296 30.166 28.738 0.219 0.000 1.207 25 Q HN 0.655 nan 8.270 nan 0.000 0.426 26 D N 2.010 122.173 120.400 -0.395 0.000 2.210 26 D HA 0.415 5.064 4.640 0.015 0.000 0.249 26 D C -0.926 174.853 176.300 -0.869 0.000 1.078 26 D CA 0.188 53.955 54.000 -0.388 0.000 0.875 26 D CB 0.693 41.373 40.800 -0.199 0.000 1.175 26 D HN 0.231 nan 8.370 nan 0.000 0.440 27 F N -0.371 119.588 119.950 0.015 0.000 2.599 27 F HA 0.323 4.859 4.527 0.015 0.000 0.311 27 F C 0.485 176.291 175.800 0.010 0.000 1.076 27 F CA -1.036 56.964 58.000 -0.001 0.000 0.937 27 F CB 1.772 40.746 39.000 -0.043 0.000 1.282 27 F HN 0.008 nan 8.300 nan 0.000 0.460 28 T N 0.195 114.842 114.554 0.156 0.000 2.767 28 T HA 0.688 5.047 4.350 0.015 0.000 0.288 28 T C -0.733 174.018 174.700 0.086 0.000 0.963 28 T CA -0.673 61.514 62.100 0.144 0.000 1.019 28 T CB 0.874 69.783 68.868 0.068 0.000 0.923 28 T HN 0.718 nan 8.240 nan 0.000 0.468 29 V N 1.034 120.999 119.914 0.086 0.000 2.656 29 V HA 0.717 4.846 4.120 0.015 0.000 0.307 29 V C -0.070 175.961 176.094 -0.106 0.000 1.051 29 V CA -1.198 61.017 62.300 -0.143 0.000 0.893 29 V CB 1.505 33.115 31.823 -0.354 0.000 0.999 29 V HN 0.772 nan 8.190 nan 0.000 0.426 30 V N 4.705 124.414 119.914 -0.343 0.000 2.529 30 V HA 0.194 4.323 4.120 0.015 0.000 0.292 30 V C 0.003 175.972 176.094 -0.207 0.000 1.028 30 V CA 0.408 62.560 62.300 -0.246 0.000 1.074 30 V CB 0.198 31.680 31.823 -0.570 0.000 0.958 30 V HN 0.722 nan 8.190 nan 0.000 0.481 31 F N 3.680 123.567 119.950 -0.105 0.000 2.405 31 F HA 0.293 4.829 4.527 0.016 0.000 0.358 31 F C 0.443 176.160 175.800 -0.139 0.000 1.151 31 F CA -0.522 57.407 58.000 -0.118 0.000 1.161 31 F CB 0.494 39.424 39.000 -0.117 0.000 1.245 31 F HN 0.457 nan 8.300 nan 0.000 0.545 32 D N 2.009 122.376 120.400 -0.055 0.000 2.441 32 D HA 0.123 4.772 4.640 0.015 0.000 0.231 32 D C 1.008 177.315 176.300 0.012 0.000 1.073 32 D CA -0.342 53.642 54.000 -0.026 0.000 0.850 32 D CB 1.093 41.868 40.800 -0.042 0.000 1.062 32 D HN 0.512 nan 8.370 nan 0.000 0.524 33 T N -0.009 114.544 114.554 -0.002 0.000 3.160 33 T HA 0.114 4.474 4.350 0.015 0.000 0.257 33 T C 1.510 176.380 174.700 0.283 0.000 1.147 33 T CA 0.261 62.395 62.100 0.057 0.000 1.064 33 T CB 0.143 68.865 68.868 -0.242 0.000 0.949 33 T HN 0.312 nan 8.240 nan 0.000 0.526 34 G N 0.896 109.846 108.800 0.250 0.000 3.189 34 G HA2 0.428 4.397 3.960 0.015 0.000 0.225 34 G HA3 0.428 4.397 3.960 0.015 0.000 0.225 34 G C 0.260 175.405 174.900 0.408 0.000 1.159 34 G CA 0.090 45.415 45.100 0.374 0.000 0.763 34 G HN 0.773 nan 8.290 nan 0.000 0.549 35 S N -2.061 113.814 115.700 0.293 0.000 2.607 35 S HA 0.612 5.091 4.470 0.015 0.000 0.273 35 S C 0.052 174.752 174.600 0.166 0.000 1.148 35 S CA -0.239 58.109 58.200 0.247 0.000 0.833 35 S CB 1.818 65.260 63.200 0.404 0.000 1.130 35 S HN -0.090 nan 8.310 nan 0.000 0.470 36 S N 0.410 116.183 115.700 0.122 0.000 2.603 36 S HA 0.332 4.812 4.470 0.015 0.000 0.232 36 S C -0.086 174.566 174.600 0.086 0.000 1.016 36 S CA -0.357 57.897 58.200 0.089 0.000 0.976 36 S CB -0.299 62.933 63.200 0.054 0.000 0.921 36 S HN 0.729 nan 8.310 nan 0.000 0.516 37 N N 1.465 120.243 118.700 0.129 0.000 2.508 37 N HA 0.545 5.294 4.740 0.015 0.000 0.285 37 N C -1.047 174.544 175.510 0.135 0.000 1.144 37 N CA -0.560 52.578 53.050 0.147 0.000 0.978 37 N CB 0.891 39.509 38.487 0.219 0.000 1.180 37 N HN 0.068 nan 8.380 nan 0.000 0.484 38 L N 3.135 124.417 121.223 0.098 0.000 2.307 38 L HA 0.665 5.014 4.340 0.015 0.000 0.284 38 L C -1.365 175.609 176.870 0.174 0.000 1.023 38 L CA -0.513 54.336 54.840 0.014 0.000 0.810 38 L CB 0.254 42.289 42.059 -0.040 0.000 1.231 38 L HN 0.620 nan 8.230 nan 0.000 0.423 39 W N 5.567 126.875 121.300 0.014 0.000 3.118 39 W HA 0.731 5.402 4.660 0.018 0.000 0.328 39 W C -1.865 174.629 176.519 -0.041 0.000 1.239 39 W CA -0.883 56.482 57.345 0.033 0.000 1.176 39 W CB 0.731 30.214 29.460 0.039 0.000 1.433 39 W HN 0.625 nan 8.180 nan 0.000 0.562 40 V N -1.878 118.098 119.914 0.102 0.000 3.130 40 V HA 0.720 4.849 4.120 0.015 0.000 0.310 40 V C -2.888 173.316 176.094 0.183 0.000 1.158 40 V CA -3.075 59.123 62.300 -0.170 0.000 1.029 40 V CB 1.693 33.040 31.823 -0.793 0.000 1.057 40 V HN 0.313 nan 8.190 nan 0.000 0.436 41 P HA 0.349 nan 4.420 nan 0.000 0.269 41 P C -0.477 176.930 177.300 0.178 0.000 1.209 41 P CA 0.337 63.577 63.100 0.234 0.000 0.776 41 P CB 0.775 32.618 31.700 0.237 0.000 0.876 42 S N 0.180 115.965 115.700 0.142 0.000 2.671 42 S HA 0.321 4.800 4.470 0.015 0.000 0.299 42 S C 1.053 175.624 174.600 -0.049 0.000 1.116 42 S CA -0.421 57.812 58.200 0.055 0.000 0.912 42 S CB 0.803 64.002 63.200 -0.001 0.000 1.130 42 S HN 0.237 nan 8.310 nan 0.000 0.501 43 V N -1.138 118.640 119.914 -0.226 0.000 2.867 43 V HA -0.069 4.060 4.120 0.015 0.000 0.260 43 V C 1.520 177.536 176.094 -0.130 0.000 1.099 43 V CA 1.184 63.354 62.300 -0.217 0.000 1.122 43 V CB -1.755 29.890 31.823 -0.296 0.000 0.708 43 V HN 0.833 nan 8.190 nan 0.000 0.490 44 Y N 0.212 120.528 120.300 0.026 0.000 2.616 44 Y HA 0.286 4.844 4.550 0.014 0.000 0.296 44 Y C 1.578 177.489 175.900 0.019 0.000 1.154 44 Y CA -0.725 57.385 58.100 0.017 0.000 1.325 44 Y CB -1.043 37.425 38.460 0.015 0.000 1.007 44 Y HN 0.447 nan 8.280 nan 0.000 0.542 45 c N 0.068 118.746 118.600 0.129 0.000 2.303 45 c HA 0.565 5.144 4.570 0.015 0.000 0.326 45 c C 1.126 175.258 174.090 0.070 0.000 1.285 45 c CA -0.203 56.183 56.329 0.095 0.000 1.675 45 c CB 0.109 42.674 42.510 0.092 0.000 2.289 45 c HN 0.323 nan 8.230 nan 0.000 0.512 46 S N 2.524 118.258 115.700 0.057 0.000 2.650 46 S HA 0.147 4.627 4.470 0.015 0.000 0.240 46 S C 0.495 175.113 174.600 0.029 0.000 1.007 46 S CA -0.234 57.991 58.200 0.041 0.000 0.984 46 S CB 0.177 63.397 63.200 0.033 0.000 0.910 46 S HN 0.843 nan 8.310 nan 0.000 0.509 47 S N 1.856 117.576 115.700 0.033 0.000 2.573 47 S HA 0.222 4.701 4.470 0.015 0.000 0.277 47 S C 1.478 176.098 174.600 0.035 0.000 1.346 47 S CA -0.347 57.867 58.200 0.023 0.000 1.034 47 S CB 0.456 63.672 63.200 0.028 0.000 0.879 47 S HN 0.309 nan 8.310 nan 0.000 0.528 48 L N 1.624 122.847 121.223 0.000 0.000 2.021 48 L HA -0.298 4.051 4.340 0.015 0.000 0.215 48 L C 2.642 179.637 176.870 0.207 0.000 1.074 48 L CA 1.962 56.801 54.840 -0.003 0.000 0.760 48 L CB -0.708 41.209 42.059 -0.236 0.000 0.889 48 L HN 0.901 nan 8.230 nan 0.000 0.433 49 A N -1.543 121.407 122.820 0.216 0.000 2.019 49 A HA -0.230 4.099 4.320 0.015 0.000 0.219 49 A C 2.284 180.018 177.584 0.250 0.000 1.164 49 A CA 1.796 53.986 52.037 0.254 0.000 0.644 49 A CB -1.068 17.994 19.000 0.103 0.000 0.805 49 A HN 0.614 nan 8.150 nan 0.000 0.449 50 c N -0.590 118.109 118.600 0.164 0.000 2.446 50 c HA -0.031 4.548 4.570 0.015 0.000 0.279 50 c C 3.067 177.233 174.090 0.126 0.000 1.366 50 c CA 1.384 57.803 56.329 0.150 0.000 1.763 50 c CB -1.347 41.228 42.510 0.108 0.000 1.929 50 c HN 0.811 nan 8.230 nan 0.000 0.509 51 T N -0.444 114.175 114.554 0.109 0.000 3.055 51 T HA -0.098 4.262 4.350 0.015 0.000 0.265 51 T C 0.883 175.596 174.700 0.022 0.000 1.111 51 T CA 1.483 63.622 62.100 0.065 0.000 1.118 51 T CB -0.747 68.158 68.868 0.062 0.000 0.909 51 T HN 0.842 nan 8.240 nan 0.000 0.501 52 N N -0.751 117.941 118.700 -0.013 0.000 2.238 52 N HA 0.204 4.953 4.740 0.015 0.000 0.235 52 N C -0.456 174.767 175.510 -0.479 0.000 1.209 52 N CA -0.778 52.142 53.050 -0.217 0.000 0.879 52 N CB 0.276 38.575 38.487 -0.313 0.000 1.136 52 N HN 0.364 nan 8.380 nan 0.000 0.517 53 H N -0.642 118.387 119.070 -0.069 0.000 2.834 53 H HA 0.383 4.948 4.556 0.014 0.000 0.369 53 H C -0.500 174.841 175.328 0.022 0.000 1.174 53 H CA -0.935 55.081 56.048 -0.052 0.000 1.165 53 H CB 0.900 30.634 29.762 -0.046 0.000 1.820 53 H HN 0.087 nan 8.280 nan 0.000 0.558 54 N N 1.569 120.363 118.700 0.157 0.000 2.441 54 N HA 0.093 4.842 4.740 0.015 0.000 0.251 54 N C -0.458 175.287 175.510 0.391 0.000 1.242 54 N CA 0.411 53.559 53.050 0.164 0.000 0.898 54 N CB 0.674 39.144 38.487 -0.028 0.000 1.100 54 N HN 0.405 nan 8.380 nan 0.000 0.443 55 R N 1.169 121.877 120.500 0.346 0.000 2.476 55 R HA 0.240 4.590 4.340 0.015 0.000 0.305 55 R C -0.701 175.838 176.300 0.399 0.000 0.965 55 R CA -0.770 55.523 56.100 0.321 0.000 0.867 55 R CB 1.159 31.538 30.300 0.131 0.000 1.176 55 R HN 0.405 nan 8.270 nan 0.000 0.447 56 F N 3.290 123.404 119.950 0.273 0.000 2.571 56 F HA 0.038 4.574 4.527 0.014 0.000 0.384 56 F C 0.280 176.074 175.800 -0.009 0.000 1.058 56 F CA -0.067 58.063 58.000 0.217 0.000 1.200 56 F CB 0.313 39.348 39.000 0.058 0.000 1.077 56 F HN 0.353 nan 8.300 nan 0.000 0.558 57 N N 8.677 126.980 118.700 -0.661 0.000 2.546 57 N HA 0.286 5.035 4.740 0.015 0.000 0.238 57 N C -1.957 172.945 175.510 -1.014 0.000 0.984 57 N CA -2.429 50.221 53.050 -0.667 0.000 0.935 57 N CB 1.258 39.527 38.487 -0.364 0.000 1.122 57 N HN 0.271 nan 8.380 nan 0.000 0.510 58 P HA -0.140 nan 4.420 nan 0.000 0.222 58 P C 0.904 177.939 177.300 -0.443 0.000 1.147 58 P CA 0.852 63.393 63.100 -0.931 0.000 0.790 58 P CB 0.482 31.520 31.700 -1.103 0.000 0.780 59 E N 0.618 120.640 120.200 -0.298 0.000 2.160 59 E HA -0.194 4.165 4.350 0.015 0.000 0.195 59 E C 0.664 177.199 176.600 -0.109 0.000 0.991 59 E CA 1.170 57.490 56.400 -0.133 0.000 0.810 59 E CB -0.336 29.298 29.700 -0.110 0.000 0.742 59 E HN 0.119 nan 8.360 nan 0.000 0.466 60 D N 0.305 120.598 120.400 -0.178 0.000 2.340 60 D HA 0.027 4.677 4.640 0.015 0.000 0.220 60 D C -0.075 176.191 176.300 -0.056 0.000 1.039 60 D CA 0.277 54.209 54.000 -0.115 0.000 0.866 60 D CB 0.560 41.278 40.800 -0.137 0.000 0.913 60 D HN -0.071 nan 8.370 nan 0.000 0.523 61 S N -0.175 115.508 115.700 -0.028 0.000 2.449 61 S HA 0.248 4.727 4.470 0.015 0.000 0.310 61 S C 1.216 175.907 174.600 0.151 0.000 1.096 61 S CA -0.610 57.656 58.200 0.111 0.000 1.095 61 S CB 1.205 64.568 63.200 0.272 0.000 1.007 61 S HN 0.053 nan 8.310 nan 0.000 0.474 62 S N 2.655 118.433 115.700 0.129 0.000 2.522 62 S HA -0.042 4.437 4.470 0.015 0.000 0.227 62 S C 1.224 175.910 174.600 0.142 0.000 0.986 62 S CA 0.882 59.153 58.200 0.117 0.000 0.929 62 S CB -0.547 62.701 63.200 0.079 0.000 0.769 62 S HN 0.850 nan 8.310 nan 0.000 0.529 63 T N -2.553 112.114 114.554 0.189 0.000 3.085 63 T HA 0.279 4.639 4.350 0.015 0.000 0.264 63 T C -0.057 174.795 174.700 0.254 0.000 1.019 63 T CA -0.632 61.577 62.100 0.181 0.000 0.910 63 T CB -0.617 68.339 68.868 0.147 0.000 1.059 63 T HN 0.367 nan 8.240 nan 0.000 0.542 64 Y N 3.035 123.459 120.300 0.206 0.000 2.402 64 Y HA 0.406 4.965 4.550 0.015 0.000 0.333 64 Y C 0.046 176.069 175.900 0.206 0.000 1.076 64 Y CA -0.494 57.769 58.100 0.271 0.000 1.299 64 Y CB 0.527 39.183 38.460 0.326 0.000 1.197 64 Y HN 0.199 nan 8.280 nan 0.000 0.517 65 Q N 4.498 124.025 119.800 -0.456 0.000 2.325 65 Q HA 0.358 4.707 4.340 0.015 0.000 0.270 65 Q C -0.684 174.975 176.000 -0.569 0.000 1.020 65 Q CA -0.959 54.645 55.803 -0.332 0.000 0.785 65 Q CB 1.608 30.268 28.738 -0.130 0.000 1.259 65 Q HN 0.806 nan 8.270 nan 0.000 0.452 66 S N 1.078 116.601 115.700 -0.294 0.000 2.601 66 S HA 0.585 5.064 4.470 0.015 0.000 0.271 66 S C 0.275 174.882 174.600 0.010 0.000 1.305 66 S CA -0.551 57.605 58.200 -0.073 0.000 1.022 66 S CB 1.427 64.730 63.200 0.171 0.000 0.940 66 S HN 0.646 nan 8.310 nan 0.000 0.525 67 T N -2.006 112.566 114.554 0.029 0.000 2.907 67 T HA 0.592 4.951 4.350 0.015 0.000 0.290 67 T C 0.431 175.141 174.700 0.017 0.000 1.066 67 T CA -0.295 61.827 62.100 0.037 0.000 1.012 67 T CB 1.354 70.245 68.868 0.038 0.000 1.184 67 T HN 0.896 nan 8.240 nan 0.000 0.522 68 S N -0.403 115.302 115.700 0.007 0.000 2.583 68 S HA 0.315 4.794 4.470 0.015 0.000 0.239 68 S C -0.071 174.517 174.600 -0.019 0.000 0.966 68 S CA -0.671 57.524 58.200 -0.009 0.000 0.973 68 S CB -0.279 62.917 63.200 -0.008 0.000 0.794 68 S HN 0.677 nan 8.310 nan 0.000 0.463 69 E N 2.443 122.629 120.200 -0.023 0.000 2.207 69 E HA 0.488 4.847 4.350 0.015 0.000 0.270 69 E C -0.138 176.432 176.600 -0.050 0.000 0.927 69 E CA -0.281 56.099 56.400 -0.035 0.000 0.799 69 E CB 1.948 31.629 29.700 -0.031 0.000 1.172 69 E HN 0.469 nan 8.360 nan 0.000 0.404 70 T N -2.184 112.339 114.554 -0.052 0.000 2.950 70 T HA 0.666 5.025 4.350 0.015 0.000 0.288 70 T C -0.380 174.280 174.700 -0.066 0.000 1.035 70 T CA -0.850 61.214 62.100 -0.060 0.000 1.028 70 T CB 1.623 70.457 68.868 -0.057 0.000 1.109 70 T HN 0.169 nan 8.240 nan 0.000 0.514 71 V N 0.777 120.645 119.914 -0.077 0.000 2.709 71 V HA 0.774 4.903 4.120 0.015 0.000 0.308 71 V C -0.808 175.221 176.094 -0.108 0.000 1.062 71 V CA -0.428 61.821 62.300 -0.085 0.000 0.901 71 V CB 2.130 33.906 31.823 -0.078 0.000 1.003 71 V HN 1.209 nan 8.190 nan 0.000 0.425 72 S N 6.386 122.018 115.700 -0.113 0.000 2.532 72 S HA 0.793 5.272 4.470 0.015 0.000 0.299 72 S C -1.117 173.382 174.600 -0.169 0.000 1.105 72 S CA -0.546 57.571 58.200 -0.140 0.000 1.018 72 S CB 1.033 64.168 63.200 -0.107 0.000 1.021 72 S HN 0.599 nan 8.310 nan 0.000 0.483 73 I N 3.663 124.093 120.570 -0.234 0.000 2.478 73 I HA 0.331 4.511 4.170 0.015 0.000 0.287 73 I C -0.459 175.426 176.117 -0.388 0.000 1.042 73 I CA -0.503 60.596 61.300 -0.335 0.000 1.067 73 I CB 2.476 40.238 38.000 -0.396 0.000 1.233 73 I HN 0.437 nan 8.210 nan 0.000 0.431 74 T N 4.911 119.248 114.554 -0.361 0.000 2.771 74 T HA 0.551 4.911 4.350 0.015 0.000 0.281 74 T C -0.682 173.809 174.700 -0.348 0.000 0.982 74 T CA -0.386 61.561 62.100 -0.256 0.000 0.978 74 T CB 0.542 69.340 68.868 -0.117 0.000 0.930 74 T HN 0.170 nan 8.240 nan 0.000 0.447 75 Y N 0.330 120.659 120.300 0.049 0.000 2.519 75 Y HA 0.530 5.087 4.550 0.012 0.000 0.324 75 Y C 1.743 177.653 175.900 0.015 0.000 1.214 75 Y CA -0.815 57.322 58.100 0.062 0.000 1.260 75 Y CB 0.616 39.134 38.460 0.098 0.000 1.311 75 Y HN 0.705 nan 8.280 nan 0.000 0.505 76 G N -0.187 108.721 108.800 0.180 0.000 2.440 76 G HA2 -0.123 3.846 3.960 0.015 0.000 0.218 76 G HA3 -0.123 3.846 3.960 0.015 0.000 0.218 76 G C 0.203 175.093 174.900 -0.016 0.000 1.154 76 G CA 1.303 46.437 45.100 0.057 0.000 0.767 76 G HN 0.595 nan 8.290 nan 0.000 0.552 77 T N -2.399 112.108 114.554 -0.080 0.000 2.892 77 T HA 0.611 4.971 4.350 0.015 0.000 0.311 77 T C -0.011 174.556 174.700 -0.223 0.000 1.033 77 T CA 0.236 62.111 62.100 -0.376 0.000 0.991 77 T CB 1.541 69.825 68.868 -0.974 0.000 0.981 77 T HN 1.620 nan 8.240 nan 0.000 0.457 78 G N 2.160 111.001 108.800 0.068 0.000 2.612 78 G HA2 0.389 4.359 3.960 0.015 0.000 0.686 78 G HA3 0.389 4.359 3.960 0.015 0.000 0.686 78 G C -0.500 174.612 174.900 0.353 0.000 1.274 78 G CA -0.367 44.935 45.100 0.337 0.000 0.849 78 G HN 2.286 nan 8.290 nan 0.000 0.595 79 S N -1.436 114.430 115.700 0.276 0.000 2.567 79 S HA 0.915 5.394 4.470 0.015 0.000 0.270 79 S C -0.720 173.860 174.600 -0.034 0.000 1.152 79 S CA 0.157 58.431 58.200 0.123 0.000 0.835 79 S CB 2.040 65.255 63.200 0.026 0.000 1.115 79 S HN 2.527 nan 8.310 nan 0.000 0.459 80 M N -0.336 119.147 119.600 -0.194 0.000 2.569 80 M HA 0.870 5.359 4.480 0.015 0.000 0.279 80 M C -0.851 175.285 176.300 -0.274 0.000 1.253 80 M CA -0.345 54.745 55.300 -0.349 0.000 0.867 80 M CB 1.489 33.574 32.600 -0.858 0.000 1.727 80 M HN 0.919 nan 8.290 nan 0.000 0.467 81 T N -1.147 113.277 114.554 -0.217 0.000 2.893 81 T HA 1.012 5.371 4.350 0.015 0.000 0.291 81 T C -0.200 174.417 174.700 -0.138 0.000 1.028 81 T CA -0.100 61.904 62.100 -0.160 0.000 0.995 81 T CB 1.693 70.500 68.868 -0.100 0.000 1.051 81 T HN 1.413 nan 8.240 nan 0.000 0.470 82 G N 1.121 109.856 108.800 -0.108 0.000 2.682 82 G HA2 0.630 4.599 3.960 0.015 0.000 0.303 82 G HA3 0.630 4.599 3.960 0.015 0.000 0.303 82 G C -1.357 173.516 174.900 -0.044 0.000 1.341 82 G CA -0.801 44.266 45.100 -0.055 0.000 0.784 82 G HN 1.127 nan 8.290 nan 0.000 0.497 83 I N -0.897 119.663 120.570 -0.016 0.000 2.530 83 I HA 0.670 4.850 4.170 0.015 0.000 0.297 83 I C -0.778 175.289 176.117 -0.084 0.000 1.011 83 I CA -1.232 60.048 61.300 -0.033 0.000 1.107 83 I CB 1.334 39.329 38.000 -0.009 0.000 1.285 83 I HN 0.409 nan 8.210 nan 0.000 0.436 84 L N 5.306 126.459 121.223 -0.117 0.000 2.349 84 L HA 0.693 5.043 4.340 0.015 0.000 0.275 84 L C 0.705 177.433 176.870 -0.236 0.000 1.115 84 L CA -0.088 54.621 54.840 -0.218 0.000 0.820 84 L CB 1.285 43.229 42.059 -0.192 0.000 1.135 84 L HN 0.940 nan 8.230 nan 0.000 0.445 85 G N 1.667 110.212 108.800 -0.426 0.000 2.680 85 G HA2 0.594 4.563 3.960 0.015 0.000 0.290 85 G HA3 0.594 4.563 3.960 0.015 0.000 0.290 85 G C -2.043 172.597 174.900 -0.434 0.000 1.355 85 G CA -0.370 44.506 45.100 -0.374 0.000 0.903 85 G HN 0.282 nan 8.290 nan 0.000 0.474 86 Y N 0.199 120.356 120.300 -0.239 0.000 2.352 86 Y HA 0.645 5.205 4.550 0.017 0.000 0.339 86 Y C 0.037 176.012 175.900 0.125 0.000 0.992 86 Y CA -0.481 57.619 58.100 0.001 0.000 1.100 86 Y CB 2.574 40.997 38.460 -0.061 0.000 1.192 86 Y HN 0.480 nan 8.280 nan 0.000 0.458 87 D N -0.358 120.286 120.400 0.407 0.000 2.665 87 D HA 0.232 4.881 4.640 0.015 0.000 0.287 87 D C -1.214 175.145 176.300 0.097 0.000 1.266 87 D CA -0.559 53.608 54.000 0.279 0.000 0.830 87 D CB 2.287 43.324 40.800 0.394 0.000 1.356 87 D HN 0.373 nan 8.370 nan 0.000 0.437 88 T N 0.629 115.221 114.554 0.064 0.000 2.814 88 T HA 0.394 4.754 4.350 0.015 0.000 0.297 88 T C -0.001 174.653 174.700 -0.077 0.000 0.956 88 T CA -0.240 61.863 62.100 0.004 0.000 1.123 88 T CB 0.603 69.491 68.868 0.034 0.000 0.902 88 T HN 0.081 nan 8.240 nan 0.000 0.528 89 V N 5.002 124.849 119.914 -0.111 0.000 2.384 89 V HA 0.283 4.412 4.120 0.015 0.000 0.287 89 V C 0.097 176.141 176.094 -0.084 0.000 1.020 89 V CA -0.814 61.395 62.300 -0.152 0.000 0.850 89 V CB 1.582 33.272 31.823 -0.223 0.000 0.987 89 V HN 0.814 nan 8.190 nan 0.000 0.436 90 Q N 3.290 123.062 119.800 -0.047 0.000 2.390 90 Q HA 0.552 4.902 4.340 0.015 0.000 0.249 90 Q C -0.866 175.136 176.000 0.004 0.000 0.996 90 Q CA -0.153 55.641 55.803 -0.015 0.000 0.899 90 Q CB 2.109 30.854 28.738 0.011 0.000 1.216 90 Q HN 0.551 nan 8.270 nan 0.000 0.465 91 V N 1.918 121.820 119.914 -0.020 0.000 2.569 91 V HA 0.595 4.724 4.120 0.015 0.000 0.301 91 V C 0.370 176.455 176.094 -0.015 0.000 1.044 91 V CA 0.317 62.627 62.300 0.016 0.000 0.874 91 V CB 1.378 33.177 31.823 -0.040 0.000 1.002 91 V HN 0.954 nan 8.190 nan 0.000 0.424 92 G N 4.711 113.580 108.800 0.114 0.000 2.323 92 G HA2 0.025 3.994 3.960 0.015 0.000 0.292 92 G HA3 0.025 3.994 3.960 0.015 0.000 0.292 92 G C 1.351 176.324 174.900 0.121 0.000 1.040 92 G CA 0.886 46.092 45.100 0.177 0.000 0.942 92 G HN 2.619 nan 8.290 nan 0.000 0.506 93 G N -1.717 107.130 108.800 0.077 0.000 2.175 93 G HA2 -0.290 3.679 3.960 0.015 0.000 0.265 93 G HA3 -0.290 3.679 3.960 0.015 0.000 0.265 93 G C 0.399 175.321 174.900 0.036 0.000 0.979 93 G CA 0.742 45.877 45.100 0.059 0.000 0.663 93 G HN 1.425 nan 8.290 nan 0.000 0.533 94 I N 1.290 121.864 120.570 0.006 0.000 2.336 94 I HA 0.360 4.540 4.170 0.015 0.000 0.292 94 I C 0.392 176.487 176.117 -0.036 0.000 0.991 94 I CA -0.513 60.774 61.300 -0.023 0.000 1.227 94 I CB 1.952 39.912 38.000 -0.067 0.000 1.366 94 I HN -0.018 nan 8.210 nan 0.000 0.466 95 S N 4.149 119.835 115.700 -0.023 0.000 3.036 95 S HA 0.045 4.524 4.470 0.015 0.000 0.301 95 S C -0.075 174.503 174.600 -0.037 0.000 1.205 95 S CA -0.361 57.826 58.200 -0.023 0.000 0.999 95 S CB -0.408 62.787 63.200 -0.007 0.000 1.337 95 S HN 0.531 nan 8.310 nan 0.000 0.515 96 D N 3.648 124.014 120.400 -0.056 0.000 2.483 96 D HA 0.092 4.741 4.640 0.015 0.000 0.220 96 D C 0.604 176.882 176.300 -0.036 0.000 1.173 96 D CA -0.330 53.633 54.000 -0.063 0.000 0.964 96 D CB 0.098 40.840 40.800 -0.097 0.000 1.046 96 D HN 0.416 nan 8.370 nan 0.000 0.517 97 T N 1.282 115.825 114.554 -0.019 0.000 2.918 97 T HA 0.150 4.510 4.350 0.015 0.000 0.302 97 T C 0.632 175.351 174.700 0.031 0.000 1.045 97 T CA -0.846 61.258 62.100 0.006 0.000 1.114 97 T CB 0.454 69.322 68.868 0.001 0.000 0.965 97 T HN 0.451 nan 8.240 nan 0.000 0.540 98 N N 0.161 118.903 118.700 0.069 0.000 2.714 98 N HA -0.168 4.581 4.740 0.015 0.000 0.253 98 N C -0.570 175.091 175.510 0.252 0.000 1.024 98 N CA 0.641 53.775 53.050 0.141 0.000 0.726 98 N CB -0.868 37.644 38.487 0.043 0.000 0.908 98 N HN 0.869 nan 8.380 nan 0.000 0.542 99 Q N 0.989 120.904 119.800 0.192 0.000 2.274 99 Q HA 0.516 4.865 4.340 0.015 0.000 0.256 99 Q C -0.200 175.880 176.000 0.134 0.000 0.927 99 Q CA -0.431 55.447 55.803 0.125 0.000 0.939 99 Q CB 0.818 29.561 28.738 0.008 0.000 1.201 99 Q HN 0.467 nan 8.270 nan 0.000 0.426 100 I N 6.174 126.705 120.570 -0.065 0.000 2.471 100 I HA 0.327 4.506 4.170 0.015 0.000 0.286 100 I C -1.044 175.068 176.117 -0.008 0.000 1.079 100 I CA -0.335 60.745 61.300 -0.368 0.000 1.398 100 I CB 0.031 37.665 38.000 -0.611 0.000 1.403 100 I HN 0.698 nan 8.210 nan 0.000 0.530 101 F N 5.887 125.691 119.950 -0.243 0.000 2.643 101 F HA 0.819 5.355 4.527 0.015 0.000 0.314 101 F C -0.287 175.465 175.800 -0.080 0.000 1.096 101 F CA -1.389 56.526 58.000 -0.142 0.000 0.953 101 F CB 0.611 39.505 39.000 -0.176 0.000 1.345 101 F HN 0.365 nan 8.300 nan 0.000 0.468 102 G N 1.825 110.593 108.800 -0.052 0.000 2.338 102 G HA2 0.554 4.523 3.960 0.015 0.000 0.298 102 G HA3 0.554 4.523 3.960 0.015 0.000 0.298 102 G C -1.698 173.170 174.900 -0.054 0.000 1.140 102 G CA -0.634 44.416 45.100 -0.082 0.000 0.860 102 G HN 0.584 nan 8.290 nan 0.000 0.470 103 L N 2.451 123.602 121.223 -0.121 0.000 2.265 103 L HA 0.324 4.674 4.340 0.015 0.000 0.289 103 L C 1.026 177.961 176.870 0.108 0.000 1.033 103 L CA -0.394 54.466 54.840 0.033 0.000 0.814 103 L CB 1.491 43.599 42.059 0.081 0.000 1.203 103 L HN 0.624 nan 8.230 nan 0.000 0.423 104 S N 1.703 117.493 115.700 0.149 0.000 2.562 104 S HA 0.210 4.689 4.470 0.015 0.000 0.281 104 S C 0.617 175.272 174.600 0.090 0.000 1.333 104 S CA -0.310 57.934 58.200 0.072 0.000 1.052 104 S CB 1.025 64.261 63.200 0.060 0.000 0.884 104 S HN 0.710 nan 8.310 nan 0.000 0.506 105 E N 1.356 121.581 120.200 0.041 0.000 2.175 105 E HA 0.089 4.449 4.350 0.015 0.000 0.195 105 E C 0.340 176.953 176.600 0.023 0.000 0.934 105 E CA 0.807 57.242 56.400 0.058 0.000 0.870 105 E CB 0.352 30.067 29.700 0.026 0.000 0.838 105 E HN 0.885 nan 8.360 nan 0.000 0.474 106 T N -0.719 113.821 114.554 -0.023 0.000 2.893 106 T HA 0.472 4.831 4.350 0.015 0.000 0.293 106 T C -0.697 173.964 174.700 -0.064 0.000 1.027 106 T CA -0.882 61.202 62.100 -0.027 0.000 0.988 106 T CB 2.066 70.916 68.868 -0.029 0.000 1.043 106 T HN -0.134 nan 8.240 nan 0.000 0.461 107 E N 3.108 123.291 120.200 -0.030 0.000 2.873 107 E HA 0.293 4.653 4.350 0.015 0.000 0.232 107 E C -2.607 174.003 176.600 0.016 0.000 1.123 107 E CA -1.875 54.508 56.400 -0.027 0.000 0.809 107 E CB 1.399 31.101 29.700 0.004 0.000 1.366 107 E HN 0.556 nan 8.360 nan 0.000 0.400 108 P HA 0.290 nan 4.420 nan 0.000 0.275 108 P C 0.422 177.760 177.300 0.065 0.000 1.227 108 P CA 0.356 63.472 63.100 0.028 0.000 0.781 108 P CB 1.403 33.112 31.700 0.016 0.000 0.906 109 G N 1.674 110.509 108.800 0.057 0.000 2.525 109 G HA2 -0.085 3.885 3.960 0.015 0.000 0.685 109 G HA3 -0.085 3.885 3.960 0.015 0.000 0.685 109 G C 0.656 175.620 174.900 0.108 0.000 1.290 109 G CA 0.037 45.192 45.100 0.093 0.000 0.915 109 G HN 0.545 nan 8.290 nan 0.000 0.548 110 S N -1.077 114.721 115.700 0.164 0.000 2.478 110 S HA 0.153 4.632 4.470 0.015 0.000 0.222 110 S C 2.021 176.795 174.600 0.289 0.000 1.008 110 S CA 1.506 59.842 58.200 0.227 0.000 0.928 110 S CB -0.127 63.267 63.200 0.323 0.000 0.781 110 S HN 1.382 nan 8.310 nan 0.000 0.518 111 F N 2.951 123.022 119.950 0.202 0.000 2.069 111 F HA 0.051 4.583 4.527 0.008 0.000 0.298 111 F C 1.777 177.634 175.800 0.095 0.000 1.113 111 F CA 1.402 59.508 58.000 0.177 0.000 1.214 111 F CB -0.456 38.633 39.000 0.147 0.000 0.978 111 F HN 0.130 nan 8.300 nan 0.000 0.474 112 L N -1.152 119.968 121.223 -0.172 0.000 2.291 112 L HA -0.180 4.169 4.340 0.015 0.000 0.214 112 L C 2.199 178.890 176.870 -0.299 0.000 1.120 112 L CA 0.782 55.425 54.840 -0.329 0.000 0.799 112 L CB -0.887 41.156 42.059 -0.028 0.000 0.925 112 L HN 0.251 nan 8.230 nan 0.000 0.446 113 Y N -0.079 120.069 120.300 -0.253 0.000 2.163 113 Y HA -0.284 4.280 4.550 0.023 0.000 0.288 113 Y C 2.187 177.888 175.900 -0.332 0.000 1.136 113 Y CA 1.664 59.597 58.100 -0.278 0.000 1.147 113 Y CB -0.262 37.952 38.460 -0.410 0.000 0.987 113 Y HN 0.049 nan 8.280 nan 0.000 0.509 114 Y N 0.024 120.174 120.300 -0.250 0.000 2.475 114 Y HA 0.329 4.883 4.550 0.007 0.000 0.289 114 Y C 1.542 177.209 175.900 -0.388 0.000 1.121 114 Y CA -0.019 57.902 58.100 -0.299 0.000 1.257 114 Y CB -0.873 37.518 38.460 -0.116 0.000 1.026 114 Y HN 0.087 nan 8.280 nan 0.000 0.555 115 A N 2.476 125.005 122.820 -0.484 0.000 2.511 115 A HA 0.088 4.418 4.320 0.015 0.000 0.242 115 A C -1.281 175.927 177.584 -0.626 0.000 1.069 115 A CA -0.858 50.732 52.037 -0.745 0.000 0.763 115 A CB -0.074 18.075 19.000 -1.419 0.000 1.001 115 A HN 0.157 nan 8.150 nan 0.000 0.498 116 P HA 0.038 nan 4.420 nan 0.000 0.236 116 P C 0.035 176.943 177.300 -0.653 0.000 1.177 116 P CA 0.463 63.203 63.100 -0.601 0.000 0.773 116 P CB -0.194 31.042 31.700 -0.774 0.000 0.878 117 F N -0.800 118.733 119.950 -0.694 0.000 2.377 117 F HA 0.488 5.025 4.527 0.016 0.000 0.328 117 F C 1.010 176.592 175.800 -0.363 0.000 1.094 117 F CA -0.990 56.619 58.000 -0.652 0.000 1.093 117 F CB 0.178 38.804 39.000 -0.623 0.000 1.214 117 F HN -0.403 nan 8.300 nan 0.000 0.518 118 D N 1.296 121.670 120.400 -0.043 0.000 2.149 118 D HA 0.191 4.840 4.640 0.015 0.000 0.206 118 D C 0.944 177.129 176.300 -0.192 0.000 0.967 118 D CA 1.357 55.323 54.000 -0.058 0.000 0.848 118 D CB -0.018 40.901 40.800 0.199 0.000 0.998 118 D HN 0.762 nan 8.370 nan 0.000 0.474 119 G N -0.571 108.067 108.800 -0.271 0.000 3.021 119 G HA2 0.654 4.624 3.960 0.015 0.000 0.290 119 G HA3 0.654 4.624 3.960 0.015 0.000 0.290 119 G C -1.363 173.070 174.900 -0.778 0.000 1.291 119 G CA -0.588 43.946 45.100 -0.944 0.000 0.834 119 G HN 0.020 nan 8.290 nan 0.000 0.564 120 I N 0.099 119.996 120.570 -1.122 0.000 2.582 120 I HA 0.425 4.604 4.170 0.015 0.000 0.292 120 I C -1.094 174.690 176.117 -0.555 0.000 1.066 120 I CA -0.561 60.324 61.300 -0.692 0.000 1.053 120 I CB 2.627 40.348 38.000 -0.465 0.000 1.241 120 I HN 0.257 nan 8.210 nan 0.000 0.421 121 L N 5.563 126.484 121.223 -0.504 0.000 2.324 121 L HA 0.640 4.989 4.340 0.015 0.000 0.274 121 L C 0.288 176.986 176.870 -0.286 0.000 1.012 121 L CA -0.283 54.285 54.840 -0.454 0.000 0.859 121 L CB 0.876 42.459 42.059 -0.794 0.000 1.224 121 L HN 0.741 nan 8.230 nan 0.000 0.429 122 G N 4.326 113.060 108.800 -0.111 0.000 2.403 122 G HA2 0.401 4.371 3.960 0.015 0.000 0.259 122 G HA3 0.401 4.371 3.960 0.015 0.000 0.259 122 G C 0.138 175.039 174.900 0.002 0.000 1.244 122 G CA -0.405 44.694 45.100 -0.002 0.000 0.849 122 G HN 0.717 nan 8.290 nan 0.000 0.532 123 L N 1.595 122.835 121.223 0.028 0.000 3.014 123 L HA 0.335 4.685 4.340 0.015 0.000 0.263 123 L C 1.462 178.528 176.870 0.327 0.000 1.207 123 L CA -0.220 54.635 54.840 0.025 0.000 1.017 123 L CB 0.150 42.036 42.059 -0.288 0.000 1.360 123 L HN 0.616 nan 8.230 nan 0.000 0.560 124 A N -1.055 121.931 122.820 0.277 0.000 2.336 124 A HA 0.529 4.858 4.320 0.015 0.000 0.291 124 A C -0.849 176.748 177.584 0.021 0.000 1.266 124 A CA -0.227 51.948 52.037 0.230 0.000 0.891 124 A CB 0.125 19.260 19.000 0.225 0.000 1.366 124 A HN 0.085 nan 8.150 nan 0.000 0.507 125 Y N 0.167 120.366 120.300 -0.168 0.000 2.326 125 Y HA 0.238 4.796 4.550 0.015 0.000 0.333 125 Y C -1.060 174.793 175.900 -0.078 0.000 1.240 125 Y CA -1.184 56.827 58.100 -0.147 0.000 1.365 125 Y CB 0.332 38.637 38.460 -0.257 0.000 1.289 125 Y HN 0.455 nan 8.280 nan 0.000 0.548 126 P HA -0.194 nan 4.420 nan 0.000 0.221 126 P C 1.116 178.433 177.300 0.028 0.000 1.145 126 P CA 1.946 65.086 63.100 0.066 0.000 0.795 126 P CB 0.021 31.765 31.700 0.072 0.000 0.775 127 S N 0.111 115.822 115.700 0.019 0.000 2.481 127 S HA -0.085 4.394 4.470 0.015 0.000 0.231 127 S C 1.793 176.348 174.600 -0.076 0.000 0.996 127 S CA 0.734 58.913 58.200 -0.035 0.000 0.942 127 S CB -1.377 61.783 63.200 -0.066 0.000 0.768 127 S HN 0.381 nan 8.310 nan 0.000 0.520 128 I N -1.179 119.331 120.570 -0.100 0.000 3.941 128 I HA 0.403 4.582 4.170 0.015 0.000 0.335 128 I C 0.393 176.455 176.117 -0.091 0.000 1.402 128 I CA -0.542 60.667 61.300 -0.151 0.000 1.112 128 I CB 0.270 38.077 38.000 -0.320 0.000 1.043 128 I HN 0.086 nan 8.210 nan 0.000 0.395 129 S N 1.569 117.243 115.700 -0.044 0.000 2.481 129 S HA 0.278 4.757 4.470 0.015 0.000 0.276 129 S C 0.482 175.063 174.600 -0.032 0.000 1.247 129 S CA -0.204 57.985 58.200 -0.019 0.000 1.053 129 S CB 0.320 63.523 63.200 0.005 0.000 0.925 129 S HN 0.477 nan 8.310 nan 0.000 0.491 130 S N 4.021 119.699 115.700 -0.038 0.000 2.549 130 S HA 0.098 4.577 4.470 0.015 0.000 0.286 130 S C 0.979 175.554 174.600 -0.041 0.000 1.314 130 S CA -0.034 58.135 58.200 -0.052 0.000 1.062 130 S CB 0.577 63.734 63.200 -0.072 0.000 0.865 130 S HN 0.984 nan 8.310 nan 0.000 0.498 131 S N 1.531 117.204 115.700 -0.045 0.000 3.402 131 S HA -0.223 4.257 4.470 0.015 0.000 0.329 131 S C 1.095 175.678 174.600 -0.028 0.000 1.194 131 S CA 0.877 59.054 58.200 -0.039 0.000 0.951 131 S CB -1.985 61.187 63.200 -0.047 0.000 0.975 131 S HN 1.812 nan 8.310 nan 0.000 0.574 132 G N 0.156 108.942 108.800 -0.023 0.000 2.283 132 G HA2 -0.073 3.897 3.960 0.015 0.000 0.280 132 G HA3 -0.073 3.897 3.960 0.015 0.000 0.280 132 G C 0.133 175.030 174.900 -0.005 0.000 1.029 132 G CA 0.389 45.483 45.100 -0.010 0.000 0.840 132 G HN 1.914 nan 8.290 nan 0.000 0.505 133 A N 0.347 123.159 122.820 -0.014 0.000 2.454 133 A HA 0.621 4.951 4.320 0.015 0.000 0.260 133 A C 1.048 178.634 177.584 0.002 0.000 1.106 133 A CA 0.757 52.780 52.037 -0.023 0.000 0.780 133 A CB 0.264 19.240 19.000 -0.040 0.000 1.044 133 A HN 0.932 nan 8.150 nan 0.000 0.498 134 T N 6.043 120.604 114.554 0.012 0.000 2.778 134 T HA 0.206 4.565 4.350 0.015 0.000 0.282 134 T C -2.193 172.527 174.700 0.033 0.000 0.983 134 T CA 0.143 62.264 62.100 0.034 0.000 1.193 134 T CB -0.310 68.588 68.868 0.051 0.000 0.938 134 T HN 0.490 nan 8.240 nan 0.000 0.523 135 P HA 0.120 nan 4.420 nan 0.000 0.270 135 P C 1.153 178.483 177.300 0.049 0.000 1.223 135 P CA -0.477 62.657 63.100 0.056 0.000 0.785 135 P CB 0.507 32.258 31.700 0.085 0.000 0.923 136 V N 1.279 121.211 119.914 0.030 0.000 2.252 136 V HA -0.275 3.854 4.120 0.015 0.000 0.249 136 V C 1.941 178.052 176.094 0.029 0.000 1.056 136 V CA 2.012 64.311 62.300 -0.002 0.000 1.022 136 V CB -1.221 30.572 31.823 -0.051 0.000 0.641 136 V HN 0.547 nan 8.190 nan 0.000 0.445 137 F N 1.226 121.179 119.950 0.006 0.000 2.234 137 F HA -0.137 4.399 4.527 0.015 0.000 0.299 137 F C 1.972 177.867 175.800 0.160 0.000 1.087 137 F CA 1.841 59.894 58.000 0.089 0.000 1.340 137 F CB -0.412 38.681 39.000 0.154 0.000 1.031 137 F HN 0.264 nan 8.300 nan 0.000 0.500 138 D N -0.425 120.024 120.400 0.082 0.000 2.117 138 D HA -0.206 4.443 4.640 0.015 0.000 0.197 138 D C 1.933 178.243 176.300 0.017 0.000 0.987 138 D CA 1.389 55.430 54.000 0.068 0.000 0.829 138 D CB -0.273 40.587 40.800 0.100 0.000 0.961 138 D HN 0.203 nan 8.370 nan 0.000 0.460 139 N N -0.213 118.479 118.700 -0.012 0.000 2.216 139 N HA -0.006 4.743 4.740 0.015 0.000 0.183 139 N C 1.569 177.031 175.510 -0.080 0.000 1.017 139 N CA 0.537 53.573 53.050 -0.024 0.000 0.861 139 N CB 0.038 38.522 38.487 -0.004 0.000 0.986 139 N HN 0.141 nan 8.380 nan 0.000 0.428 140 I N -0.550 119.936 120.570 -0.140 0.000 2.142 140 I HA -0.274 3.905 4.170 0.015 0.000 0.240 140 I C 2.233 178.247 176.117 -0.172 0.000 1.078 140 I CA 1.015 62.205 61.300 -0.184 0.000 1.343 140 I CB -0.364 37.485 38.000 -0.251 0.000 1.046 140 I HN 0.383 nan 8.210 nan 0.000 0.405 141 W N 2.550 123.596 121.300 -0.423 0.000 2.355 141 W HA -0.242 4.428 4.660 0.015 0.000 0.309 141 W C 2.181 178.619 176.519 -0.135 0.000 1.206 141 W CA 1.891 59.063 57.345 -0.287 0.000 1.284 141 W CB -0.444 28.826 29.460 -0.317 0.000 1.145 141 W HN 0.218 nan 8.180 nan 0.000 0.502 142 N N 0.067 118.645 118.700 -0.203 0.000 2.205 142 N HA -0.239 4.510 4.740 0.015 0.000 0.186 142 N C 1.572 176.933 175.510 -0.247 0.000 1.015 142 N CA 1.323 54.238 53.050 -0.224 0.000 0.862 142 N CB -0.427 38.023 38.487 -0.061 0.000 0.986 142 N HN 0.353 nan 8.380 nan 0.000 0.429 143 Q N -0.108 119.569 119.800 -0.205 0.000 2.444 143 Q HA 0.097 4.446 4.340 0.015 0.000 0.206 143 Q C 0.632 176.506 176.000 -0.210 0.000 0.948 143 Q CA 0.049 55.750 55.803 -0.170 0.000 0.946 143 Q CB 0.585 29.257 28.738 -0.110 0.000 1.027 143 Q HN 0.418 nan 8.270 nan 0.000 0.513 144 G N 1.318 109.914 108.800 -0.339 0.000 2.249 144 G HA2 -0.272 3.698 3.960 0.015 0.000 0.273 144 G HA3 -0.272 3.698 3.960 0.015 0.000 0.273 144 G C 0.480 175.269 174.900 -0.186 0.000 1.036 144 G CA 0.253 45.141 45.100 -0.353 0.000 0.824 144 G HN 0.396 nan 8.290 nan 0.000 0.504 145 L N -1.116 120.026 121.223 -0.134 0.000 2.418 145 L HA 0.253 4.602 4.340 0.015 0.000 0.218 145 L C 1.541 178.430 176.870 0.032 0.000 1.125 145 L CA 0.900 55.711 54.840 -0.048 0.000 0.835 145 L CB -0.196 41.831 42.059 -0.054 0.000 0.953 145 L HN 0.459 nan 8.230 nan 0.000 0.454 146 V N -6.104 113.864 119.914 0.089 0.000 3.126 146 V HA 0.508 4.638 4.120 0.015 0.000 0.314 146 V C 0.489 176.749 176.094 0.277 0.000 1.138 146 V CA -0.545 61.894 62.300 0.231 0.000 1.034 146 V CB 1.832 33.884 31.823 0.381 0.000 1.075 146 V HN -0.066 nan 8.190 nan 0.000 0.442 147 S N -0.335 115.562 115.700 0.329 0.000 2.527 147 S HA 0.231 4.710 4.470 0.015 0.000 0.227 147 S C 0.497 175.374 174.600 0.463 0.000 1.059 147 S CA 0.110 58.513 58.200 0.338 0.000 0.919 147 S CB -0.013 63.315 63.200 0.213 0.000 0.805 147 S HN 0.840 nan 8.310 nan 0.000 0.500 148 Q N 1.628 121.662 119.800 0.390 0.000 2.307 148 Q HA 0.297 4.646 4.340 0.015 0.000 0.262 148 Q C -1.323 174.837 176.000 0.268 0.000 0.961 148 Q CA -0.348 55.619 55.803 0.273 0.000 0.882 148 Q CB 1.302 30.171 28.738 0.217 0.000 1.264 148 Q HN -0.030 nan 8.270 nan 0.000 0.446 149 D N 3.779 124.125 120.400 -0.091 0.000 2.934 149 D HA 0.215 4.864 4.640 0.015 0.000 0.237 149 D C -1.259 175.127 176.300 0.145 0.000 1.158 149 D CA -0.130 53.712 54.000 -0.263 0.000 0.971 149 D CB -0.468 39.607 40.800 -1.208 0.000 1.123 149 D HN 0.349 nan 8.370 nan 0.000 0.467 150 L N -1.241 120.159 121.223 0.294 0.000 2.568 150 L HA 0.781 5.130 4.340 0.015 0.000 0.257 150 L C -1.160 175.697 176.870 -0.021 0.000 1.024 150 L CA -1.382 53.461 54.840 0.004 0.000 0.854 150 L CB 1.173 43.217 42.059 -0.026 0.000 1.460 150 L HN -0.115 nan 8.230 nan 0.000 0.409 151 F N -1.035 118.704 119.950 -0.351 0.000 2.629 151 F HA 0.987 5.523 4.527 0.015 0.000 0.316 151 F C -0.469 175.160 175.800 -0.284 0.000 1.081 151 F CA -0.461 57.312 58.000 -0.378 0.000 0.954 151 F CB 1.737 40.307 39.000 -0.717 0.000 1.337 151 F HN 0.837 nan 8.300 nan 0.000 0.474 152 S N 0.801 116.413 115.700 -0.147 0.000 2.549 152 S HA 0.865 5.345 4.470 0.015 0.000 0.280 152 S C -1.820 172.573 174.600 -0.345 0.000 1.109 152 S CA -0.727 57.271 58.200 -0.337 0.000 0.905 152 S CB 1.618 64.623 63.200 -0.326 0.000 1.081 152 S HN 0.833 nan 8.310 nan 0.000 0.477 153 V N 2.908 122.500 119.914 -0.536 0.000 2.540 153 V HA 0.565 4.694 4.120 0.015 0.000 0.302 153 V C -1.558 174.263 176.094 -0.454 0.000 1.035 153 V CA -0.677 61.394 62.300 -0.382 0.000 0.873 153 V CB 1.574 33.282 31.823 -0.192 0.000 0.992 153 V HN 0.943 nan 8.190 nan 0.000 0.428 154 Y N 5.600 125.689 120.300 -0.352 0.000 2.331 154 Y HA 0.711 5.271 4.550 0.016 0.000 0.334 154 Y C -1.106 174.653 175.900 -0.235 0.000 0.960 154 Y CA -1.020 56.961 58.100 -0.198 0.000 1.130 154 Y CB 1.396 39.691 38.460 -0.275 0.000 1.164 154 Y HN 0.528 nan 8.280 nan 0.000 0.458 155 L N 6.707 127.383 121.223 -0.912 0.000 2.305 155 L HA 0.474 4.823 4.340 0.015 0.000 0.284 155 L C 0.281 176.609 176.870 -0.904 0.000 1.013 155 L CA -0.929 53.370 54.840 -0.901 0.000 0.819 155 L CB 1.687 43.178 42.059 -0.947 0.000 1.227 155 L HN 0.793 nan 8.230 nan 0.000 0.417 156 S N 2.426 117.783 115.700 -0.572 0.000 2.600 156 S HA 0.681 5.160 4.470 0.015 0.000 0.265 156 S C 0.030 174.612 174.600 -0.030 0.000 1.325 156 S CA -0.529 57.519 58.200 -0.254 0.000 1.002 156 S CB 1.736 64.926 63.200 -0.016 0.000 0.921 156 S HN 0.687 nan 8.310 nan 0.000 0.554 157 A N 0.468 123.289 122.820 0.002 0.000 2.313 157 A HA 0.660 4.989 4.320 0.015 0.000 0.323 157 A C -0.119 177.470 177.584 0.009 0.000 1.133 157 A CA -0.601 51.445 52.037 0.015 0.000 0.847 157 A CB -0.006 18.995 19.000 0.002 0.000 1.308 157 A HN 0.932 nan 8.150 nan 0.000 0.475 158 D N 0.049 120.445 120.400 -0.007 0.000 2.689 158 D HA -0.177 4.473 4.640 0.015 0.000 0.237 158 D C -0.154 176.125 176.300 -0.034 0.000 1.148 158 D CA 1.812 55.800 54.000 -0.021 0.000 0.656 158 D CB -1.301 39.492 40.800 -0.011 0.000 1.050 158 D HN 0.735 nan 8.370 nan 0.000 0.426 159 D N -1.296 119.068 120.400 -0.061 0.000 3.039 159 D HA -0.235 4.414 4.640 0.015 0.000 0.222 159 D C 0.278 176.548 176.300 -0.050 0.000 1.179 159 D CA 1.337 55.286 54.000 -0.084 0.000 0.880 159 D CB -0.522 40.225 40.800 -0.089 0.000 1.115 159 D HN 0.579 nan 8.370 nan 0.000 0.416 160 Q N 0.074 119.863 119.800 -0.018 0.000 2.354 160 Q HA 0.453 4.802 4.340 0.015 0.000 0.244 160 Q C 0.375 176.388 176.000 0.022 0.000 0.969 160 Q CA -0.230 55.581 55.803 0.012 0.000 0.885 160 Q CB 1.069 29.832 28.738 0.041 0.000 1.241 160 Q HN 0.073 nan 8.270 nan 0.000 0.461 161 S N -0.255 115.465 115.700 0.034 0.000 2.580 161 S HA 0.355 4.834 4.470 0.015 0.000 0.266 161 S C 0.943 175.611 174.600 0.112 0.000 1.354 161 S CA 0.503 58.733 58.200 0.050 0.000 1.008 161 S CB 0.700 63.927 63.200 0.045 0.000 0.898 161 S HN 0.949 nan 8.310 nan 0.000 0.555 162 G N 0.322 109.203 108.800 0.135 0.000 2.284 162 G HA2 -0.196 3.773 3.960 0.015 0.000 0.201 162 G HA3 -0.196 3.773 3.960 0.015 0.000 0.201 162 G C 0.120 175.206 174.900 0.311 0.000 0.998 162 G CA -0.087 45.163 45.100 0.251 0.000 0.651 162 G HN 0.707 nan 8.290 nan 0.000 0.489 163 S N 0.320 116.101 115.700 0.135 0.000 2.558 163 S HA 0.483 4.962 4.470 0.015 0.000 0.288 163 S C 0.400 175.000 174.600 -0.000 0.000 1.318 163 S CA 0.609 58.801 58.200 -0.013 0.000 1.056 163 S CB 1.593 64.772 63.200 -0.034 0.000 0.853 163 S HN 1.679 nan 8.310 nan 0.000 0.505 164 V N 0.288 120.164 119.914 -0.063 0.000 3.012 164 V HA 0.727 4.856 4.120 0.015 0.000 0.307 164 V C -0.750 175.199 176.094 -0.243 0.000 1.166 164 V CA -1.004 61.218 62.300 -0.131 0.000 0.974 164 V CB 1.670 33.444 31.823 -0.082 0.000 1.040 164 V HN 0.496 nan 8.190 nan 0.000 0.428 165 V N 4.439 124.147 119.914 -0.342 0.000 2.435 165 V HA 0.556 4.685 4.120 0.015 0.000 0.290 165 V C -0.126 175.734 176.094 -0.390 0.000 1.030 165 V CA -0.347 61.672 62.300 -0.467 0.000 0.881 165 V CB 1.531 32.888 31.823 -0.776 0.000 0.983 165 V HN 0.789 nan 8.190 nan 0.000 0.445 166 I N 5.073 125.463 120.570 -0.300 0.000 2.354 166 I HA 0.401 4.580 4.170 0.015 0.000 0.286 166 I C -0.792 175.262 176.117 -0.106 0.000 1.007 166 I CA -0.158 61.085 61.300 -0.095 0.000 1.167 166 I CB 0.962 38.995 38.000 0.056 0.000 1.320 166 I HN 0.391 nan 8.210 nan 0.000 0.458 167 F N 3.934 123.981 119.950 0.161 0.000 2.420 167 F HA 0.448 4.984 4.527 0.015 0.000 0.352 167 F C 1.365 177.347 175.800 0.304 0.000 1.108 167 F CA -0.317 57.846 58.000 0.271 0.000 1.162 167 F CB 1.294 40.469 39.000 0.292 0.000 1.118 167 F HN 0.719 nan 8.300 nan 0.000 0.510 168 G N 2.048 111.182 108.800 0.558 0.000 2.221 168 G HA2 0.122 4.091 3.960 0.015 0.000 0.265 168 G HA3 0.122 4.091 3.960 0.015 0.000 0.265 168 G C 0.128 175.207 174.900 0.298 0.000 1.041 168 G CA -0.030 45.337 45.100 0.446 0.000 0.807 168 G HN 1.395 nan 8.290 nan 0.000 0.502 169 G N -1.552 107.395 108.800 0.245 0.000 2.489 169 G HA2 0.610 4.579 3.960 0.015 0.000 0.291 169 G HA3 0.610 4.579 3.960 0.015 0.000 0.291 169 G C -1.091 173.935 174.900 0.211 0.000 1.487 169 G CA -0.608 44.618 45.100 0.210 0.000 0.795 169 G HN 0.700 nan 8.290 nan 0.000 0.513 170 I N 0.349 121.061 120.570 0.237 0.000 2.562 170 I HA 0.449 4.628 4.170 0.015 0.000 0.301 170 I C -1.122 175.164 176.117 0.282 0.000 1.003 170 I CA -0.714 60.781 61.300 0.325 0.000 1.127 170 I CB 2.396 40.597 38.000 0.336 0.000 1.304 170 I HN 0.357 nan 8.210 nan 0.000 0.446 171 D N 2.426 123.023 120.400 0.330 0.000 2.469 171 D HA 0.168 4.818 4.640 0.015 0.000 0.251 171 D C 0.792 177.077 176.300 -0.025 0.000 1.173 171 D CA -0.364 53.746 54.000 0.184 0.000 0.882 171 D CB 1.467 42.459 40.800 0.321 0.000 1.129 171 D HN 0.513 nan 8.370 nan 0.000 0.549 172 S N 1.640 117.221 115.700 -0.198 0.000 2.500 172 S HA -0.165 4.314 4.470 0.015 0.000 0.239 172 S C 1.889 176.029 174.600 -0.766 0.000 0.989 172 S CA 0.926 58.697 58.200 -0.715 0.000 0.951 172 S CB -0.014 62.842 63.200 -0.573 0.000 0.759 172 S HN 0.308 nan 8.310 nan 0.000 0.523 173 S N 0.507 115.879 115.700 -0.546 0.000 2.402 173 S HA -0.138 4.342 4.470 0.015 0.000 0.233 173 S C 1.313 175.462 174.600 -0.753 0.000 1.030 173 S CA 1.073 58.900 58.200 -0.622 0.000 1.003 173 S CB -0.573 62.224 63.200 -0.672 0.000 0.813 173 S HN 0.718 nan 8.310 nan 0.000 0.477 174 Y N 0.287 120.257 120.300 -0.550 0.000 2.519 174 Y HA 0.219 4.778 4.550 0.016 0.000 0.287 174 Y C 0.667 176.331 175.900 -0.393 0.000 1.128 174 Y CA -0.042 57.712 58.100 -0.577 0.000 1.282 174 Y CB -0.084 37.908 38.460 -0.779 0.000 1.027 174 Y HN 0.535 nan 8.280 nan 0.000 0.551 175 Y N -2.426 117.640 120.300 -0.389 0.000 2.605 175 Y HA 0.709 5.268 4.550 0.016 0.000 0.343 175 Y C -0.411 175.390 175.900 -0.166 0.000 1.036 175 Y CA -2.013 55.947 58.100 -0.235 0.000 1.065 175 Y CB 0.898 39.219 38.460 -0.232 0.000 1.288 175 Y HN -0.195 nan 8.280 nan 0.000 0.481 176 T N -0.380 114.240 114.554 0.110 0.000 2.829 176 T HA 0.744 5.103 4.350 0.015 0.000 0.280 176 T C 0.372 175.145 174.700 0.122 0.000 0.999 176 T CA -0.074 62.041 62.100 0.025 0.000 0.983 176 T CB 0.899 69.763 68.868 -0.007 0.000 0.968 176 T HN 2.135 nan 8.240 nan 0.000 0.446 177 G N 1.828 110.665 108.800 0.060 0.000 2.542 177 G HA2 -0.018 3.952 3.960 0.015 0.000 0.235 177 G HA3 -0.018 3.952 3.960 0.015 0.000 0.235 177 G C -0.163 174.838 174.900 0.168 0.000 1.286 177 G CA -0.192 44.957 45.100 0.082 0.000 0.904 177 G HN 1.342 nan 8.290 nan 0.000 0.577 178 S N -1.039 114.745 115.700 0.139 0.000 2.578 178 S HA 0.705 5.185 4.470 0.015 0.000 0.301 178 S C 0.450 175.062 174.600 0.020 0.000 1.091 178 S CA -0.588 57.701 58.200 0.149 0.000 1.032 178 S CB 0.898 64.155 63.200 0.096 0.000 1.064 178 S HN 0.795 nan 8.310 nan 0.000 0.508 179 L N 4.306 125.458 121.223 -0.117 0.000 2.513 179 L HA 0.202 4.551 4.340 0.015 0.000 0.272 179 L C 0.354 176.972 176.870 -0.420 0.000 1.187 179 L CA -0.124 54.435 54.840 -0.467 0.000 0.895 179 L CB 0.182 41.759 42.059 -0.803 0.000 1.147 179 L HN 0.599 nan 8.230 nan 0.000 0.483 180 N N 3.100 121.583 118.700 -0.361 0.000 2.438 180 N HA 0.251 5.000 4.740 0.015 0.000 0.282 180 N C -1.189 174.121 175.510 -0.334 0.000 1.037 180 N CA -0.335 52.597 53.050 -0.197 0.000 0.942 180 N CB 1.251 39.744 38.487 0.011 0.000 1.136 180 N HN 0.410 nan 8.380 nan 0.000 0.481 181 W N 1.062 122.354 121.300 -0.012 0.000 2.478 181 W HA 0.464 5.133 4.660 0.015 0.000 0.318 181 W C -0.346 176.160 176.519 -0.022 0.000 1.062 181 W CA -0.785 56.538 57.345 -0.037 0.000 1.210 181 W CB 1.226 30.671 29.460 -0.025 0.000 1.325 181 W HN 0.015 nan 8.180 nan 0.000 0.496 182 V N 5.432 125.469 119.914 0.206 0.000 2.444 182 V HA 0.363 4.492 4.120 0.015 0.000 0.294 182 V C -1.889 174.283 176.094 0.131 0.000 1.022 182 V CA -2.477 59.889 62.300 0.111 0.000 0.850 182 V CB 1.473 33.305 31.823 0.016 0.000 0.992 182 V HN 0.301 nan 8.190 nan 0.000 0.426 183 P HA 0.113 nan 4.420 nan 0.000 0.268 183 P C -0.226 177.130 177.300 0.093 0.000 1.204 183 P CA 0.112 63.267 63.100 0.092 0.000 0.768 183 P CB 1.016 32.750 31.700 0.057 0.000 0.842 184 V N 3.958 123.942 119.914 0.117 0.000 2.572 184 V HA -0.009 4.120 4.120 0.015 0.000 0.291 184 V C 2.132 178.234 176.094 0.014 0.000 1.039 184 V CA 0.900 63.256 62.300 0.094 0.000 1.055 184 V CB 0.315 32.204 31.823 0.110 0.000 0.969 184 V HN 0.761 nan 8.190 nan 0.000 0.482 185 T N 2.536 117.094 114.554 0.008 0.000 2.852 185 T HA 0.088 4.448 4.350 0.015 0.000 0.256 185 T C 0.437 175.107 174.700 -0.050 0.000 1.038 185 T CA 0.346 62.439 62.100 -0.011 0.000 1.141 185 T CB 0.188 69.060 68.868 0.008 0.000 0.869 185 T HN 0.318 nan 8.240 nan 0.000 0.439 186 V N 1.838 121.710 119.914 -0.071 0.000 2.588 186 V HA 0.383 4.512 4.120 0.015 0.000 0.304 186 V C -0.813 175.117 176.094 -0.273 0.000 1.042 186 V CA -1.041 61.184 62.300 -0.125 0.000 0.877 186 V CB 1.967 33.758 31.823 -0.053 0.000 0.996 186 V HN 0.386 nan 8.190 nan 0.000 0.425 187 E N 3.246 123.181 120.200 -0.443 0.000 1.924 187 E HA 0.523 4.883 4.350 0.015 0.000 0.261 187 E C 0.647 176.808 176.600 -0.733 0.000 1.088 187 E CA 0.223 56.036 56.400 -0.978 0.000 0.909 187 E CB 1.051 30.192 29.700 -0.931 0.000 1.112 187 E HN 0.922 nan 8.360 nan 0.000 0.425 188 G N 2.241 110.706 108.800 -0.558 0.000 2.861 188 G HA2 0.007 3.976 3.960 0.015 0.000 0.140 188 G HA3 0.007 3.976 3.960 0.015 0.000 0.140 188 G C -0.495 174.289 174.900 -0.194 0.000 1.440 188 G CA -0.279 44.642 45.100 -0.298 0.000 0.907 188 G HN 0.283 nan 8.290 nan 0.000 0.686 189 Y N -0.137 120.158 120.300 -0.009 0.000 2.240 189 Y HA 0.444 5.002 4.550 0.014 0.000 0.341 189 Y C -0.099 175.847 175.900 0.077 0.000 1.326 189 Y CA -0.503 57.651 58.100 0.089 0.000 1.569 189 Y CB 0.407 38.937 38.460 0.117 0.000 1.426 189 Y HN 0.270 nan 8.280 nan 0.000 0.587 190 W N 1.972 123.528 121.300 0.428 0.000 2.081 190 W HA 0.303 4.971 4.660 0.014 0.000 0.433 190 W C -0.131 176.526 176.519 0.229 0.000 0.876 190 W CA -0.246 57.324 57.345 0.375 0.000 1.631 190 W CB -0.153 29.581 29.460 0.457 0.000 1.757 190 W HN 0.260 nan 8.180 nan 0.000 0.298 191 Q N 4.184 124.167 119.800 0.305 0.000 2.271 191 Q HA 0.613 4.963 4.340 0.015 0.000 0.258 191 Q C -0.240 175.833 176.000 0.122 0.000 0.936 191 Q CA -0.551 55.359 55.803 0.178 0.000 0.909 191 Q CB 1.030 29.849 28.738 0.135 0.000 1.253 191 Q HN 0.596 nan 8.270 nan 0.000 0.440 192 I N -0.889 119.727 120.570 0.077 0.000 3.145 192 I HA 0.606 4.785 4.170 0.015 0.000 0.313 192 I C -0.713 175.411 176.117 0.011 0.000 1.122 192 I CA -1.023 60.299 61.300 0.037 0.000 0.987 192 I CB 2.471 40.472 38.000 0.002 0.000 1.236 192 I HN 0.295 nan 8.210 nan 0.000 0.453 193 T N 2.556 117.111 114.554 0.002 0.000 2.806 193 T HA 0.475 4.834 4.350 0.015 0.000 0.290 193 T C -0.265 174.416 174.700 -0.032 0.000 0.966 193 T CA -0.351 61.744 62.100 -0.009 0.000 1.060 193 T CB 1.477 70.344 68.868 -0.001 0.000 0.927 193 T HN 0.378 nan 8.240 nan 0.000 0.485 194 V N 4.162 124.042 119.914 -0.058 0.000 2.350 194 V HA 0.165 4.295 4.120 0.015 0.000 0.276 194 V C 0.770 176.817 176.094 -0.078 0.000 1.028 194 V CA -0.506 61.751 62.300 -0.071 0.000 0.860 194 V CB 1.436 33.190 31.823 -0.116 0.000 0.990 194 V HN 0.866 nan 8.190 nan 0.000 0.453 195 D N 2.623 122.997 120.400 -0.043 0.000 2.144 195 D HA -0.022 4.627 4.640 0.015 0.000 0.200 195 D C 0.939 177.190 176.300 -0.080 0.000 0.978 195 D CA 1.530 55.503 54.000 -0.045 0.000 0.833 195 D CB 0.355 41.144 40.800 -0.019 0.000 0.961 195 D HN 0.726 nan 8.370 nan 0.000 0.470 196 S N -1.239 114.394 115.700 -0.112 0.000 2.597 196 S HA 0.479 4.958 4.470 0.015 0.000 0.274 196 S C -1.341 173.107 174.600 -0.254 0.000 1.132 196 S CA -1.002 57.097 58.200 -0.169 0.000 0.835 196 S CB 0.797 63.926 63.200 -0.119 0.000 1.092 196 S HN 0.001 nan 8.310 nan 0.000 0.457 197 I N 2.472 122.833 120.570 -0.349 0.000 2.382 197 I HA 0.515 4.694 4.170 0.015 0.000 0.285 197 I C 0.091 176.016 176.117 -0.320 0.000 1.007 197 I CA -0.320 60.681 61.300 -0.497 0.000 1.142 197 I CB 1.924 39.496 38.000 -0.712 0.000 1.289 197 I HN 0.927 nan 8.210 nan 0.000 0.453 198 T N 3.242 117.641 114.554 -0.259 0.000 2.924 198 T HA 0.766 5.125 4.350 0.015 0.000 0.291 198 T C -0.551 174.076 174.700 -0.122 0.000 1.045 198 T CA -0.876 61.130 62.100 -0.156 0.000 1.015 198 T CB 2.479 71.287 68.868 -0.100 0.000 1.103 198 T HN 0.480 nan 8.240 nan 0.000 0.496 199 M N 2.452 122.003 119.600 -0.082 0.000 2.224 199 M HA 0.369 4.858 4.480 0.015 0.000 0.281 199 M C -0.772 175.516 176.300 -0.020 0.000 1.025 199 M CA -0.437 54.840 55.300 -0.038 0.000 0.954 199 M CB 1.395 33.965 32.600 -0.051 0.000 1.639 199 M HN 0.886 nan 8.290 nan 0.000 0.461 200 N N 2.610 121.311 118.700 0.001 0.000 2.740 200 N HA -0.171 4.578 4.740 0.015 0.000 0.248 200 N C 0.601 176.105 175.510 -0.009 0.000 1.062 200 N CA 1.613 54.664 53.050 0.002 0.000 0.704 200 N CB -1.306 37.184 38.487 0.006 0.000 0.968 200 N HN 1.210 nan 8.380 nan 0.000 0.547 201 G N -1.049 107.742 108.800 -0.015 0.000 2.175 201 G HA2 -0.356 3.613 3.960 0.015 0.000 0.265 201 G HA3 -0.356 3.613 3.960 0.015 0.000 0.265 201 G C -0.122 174.760 174.900 -0.030 0.000 0.979 201 G CA 0.978 46.065 45.100 -0.022 0.000 0.663 201 G HN 0.657 nan 8.290 nan 0.000 0.533 202 E N 0.303 120.481 120.200 -0.036 0.000 2.158 202 E HA 0.700 5.060 4.350 0.015 0.000 0.271 202 E C 0.424 176.986 176.600 -0.065 0.000 0.911 202 E CA 0.047 56.422 56.400 -0.043 0.000 0.767 202 E CB 1.022 30.700 29.700 -0.036 0.000 1.120 202 E HN 0.898 nan 8.360 nan 0.000 0.405 203 A N 5.360 128.139 122.820 -0.069 0.000 2.505 203 A HA 0.145 4.475 4.320 0.015 0.000 0.271 203 A C 1.112 178.642 177.584 -0.088 0.000 1.112 203 A CA 0.225 52.207 52.037 -0.092 0.000 0.781 203 A CB -0.734 18.218 19.000 -0.079 0.000 1.059 203 A HN 0.796 nan 8.150 nan 0.000 0.508 204 I N -0.097 120.402 120.570 -0.118 0.000 3.228 204 I HA 0.533 4.713 4.170 0.015 0.000 0.279 204 I C 0.730 176.795 176.117 -0.087 0.000 1.221 204 I CA 0.674 61.909 61.300 -0.109 0.000 1.458 204 I CB 0.056 37.971 38.000 -0.142 0.000 1.105 204 I HN 0.566 nan 8.210 nan 0.000 0.445 205 A N -0.303 122.450 122.820 -0.112 0.000 2.608 205 A HA 0.483 4.813 4.320 0.015 0.000 0.292 205 A C 0.210 177.705 177.584 -0.148 0.000 1.066 205 A CA 0.013 52.017 52.037 -0.056 0.000 0.676 205 A CB 0.698 19.728 19.000 0.049 0.000 1.277 205 A HN 0.579 nan 8.150 nan 0.000 0.413 206 c N 0.256 118.808 118.600 -0.080 0.000 4.365 206 c HA -0.094 4.485 4.570 0.015 0.000 0.299 206 c C 1.821 175.837 174.090 -0.123 0.000 1.409 206 c CA 0.990 57.235 56.329 -0.139 0.000 2.007 206 c CB -2.713 39.557 42.510 -0.400 0.000 1.264 206 c HN 2.399 nan 8.230 nan 0.000 0.777 207 A N -0.150 122.624 122.820 -0.077 0.000 1.986 207 A HA -0.129 4.200 4.320 0.015 0.000 0.220 207 A C 1.659 179.213 177.584 -0.050 0.000 1.171 207 A CA 2.146 54.145 52.037 -0.063 0.000 0.640 207 A CB -0.260 18.715 19.000 -0.041 0.000 0.811 207 A HN 0.930 nan 8.150 nan 0.000 0.451 208 E N -1.189 118.988 120.200 -0.039 0.000 2.989 208 E HA 0.426 4.785 4.350 0.015 0.000 0.207 208 E C 0.168 176.751 176.600 -0.028 0.000 0.989 208 E CA 0.022 56.405 56.400 -0.028 0.000 1.186 208 E CB 0.171 29.862 29.700 -0.014 0.000 1.141 208 E HN 0.718 nan 8.360 nan 0.000 0.454 209 G N 1.057 109.827 108.800 -0.051 0.000 2.731 209 G HA2 -0.196 3.773 3.960 0.015 0.000 0.686 209 G HA3 -0.196 3.773 3.960 0.015 0.000 0.686 209 G C -0.111 174.764 174.900 -0.040 0.000 1.395 209 G CA -0.591 44.476 45.100 -0.053 0.000 0.870 209 G HN 0.517 nan 8.290 nan 0.000 0.591 210 c N 0.337 118.902 118.600 -0.058 0.000 3.288 210 c HA 0.883 5.463 4.570 0.015 0.000 0.318 210 c C -0.530 173.567 174.090 0.010 0.000 1.356 210 c CA -1.316 55.009 56.329 -0.006 0.000 1.359 210 c CB 1.982 44.464 42.510 -0.045 0.000 1.688 210 c HN 1.041 nan 8.230 nan 0.000 0.467 211 Q N 1.055 120.913 119.800 0.097 0.000 2.257 211 Q HA 0.715 5.064 4.340 0.015 0.000 0.255 211 Q C -0.090 175.997 176.000 0.144 0.000 0.920 211 Q CA 0.228 56.086 55.803 0.091 0.000 0.927 211 Q CB 1.895 30.686 28.738 0.088 0.000 1.229 211 Q HN 1.135 nan 8.270 nan 0.000 0.433 212 A N 2.950 125.815 122.820 0.076 0.000 2.454 212 A HA 0.824 5.153 4.320 0.015 0.000 0.302 212 A C -0.569 177.033 177.584 0.029 0.000 1.079 212 A CA -0.801 51.281 52.037 0.075 0.000 0.731 212 A CB 1.091 20.087 19.000 -0.006 0.000 1.299 212 A HN 0.753 nan 8.150 nan 0.000 0.413 213 I N -0.917 119.658 120.570 0.008 0.000 2.562 213 I HA 0.802 4.981 4.170 0.015 0.000 0.301 213 I C -0.995 175.145 176.117 0.038 0.000 1.003 213 I CA -1.066 60.261 61.300 0.045 0.000 1.127 213 I CB 2.052 40.025 38.000 -0.045 0.000 1.304 213 I HN 0.203 nan 8.210 nan 0.000 0.446 214 V N 3.803 123.808 119.914 0.152 0.000 2.333 214 V HA 0.347 4.477 4.120 0.015 0.000 0.274 214 V C -0.780 175.449 176.094 0.225 0.000 1.028 214 V CA 0.032 62.409 62.300 0.127 0.000 0.851 214 V CB 0.729 32.628 31.823 0.126 0.000 1.000 214 V HN 0.764 nan 8.190 nan 0.000 0.456 215 D N 3.162 123.636 120.400 0.123 0.000 2.421 215 D HA 0.229 4.879 4.640 0.015 0.000 0.254 215 D C 1.229 177.568 176.300 0.064 0.000 1.238 215 D CA -0.030 54.035 54.000 0.110 0.000 0.919 215 D CB 2.006 42.858 40.800 0.086 0.000 1.152 215 D HN 0.582 nan 8.370 nan 0.000 0.552 216 T N -0.042 114.533 114.554 0.036 0.000 2.929 216 T HA -0.010 4.350 4.350 0.015 0.000 0.271 216 T C 1.620 176.331 174.700 0.017 0.000 1.085 216 T CA 0.833 62.920 62.100 -0.021 0.000 1.125 216 T CB -0.024 68.797 68.868 -0.078 0.000 0.874 216 T HN 0.329 nan 8.240 nan 0.000 0.494 217 G N 0.441 109.264 108.800 0.038 0.000 3.314 217 G HA2 0.339 4.309 3.960 0.015 0.000 0.238 217 G HA3 0.339 4.309 3.960 0.015 0.000 0.238 217 G C 0.029 174.967 174.900 0.063 0.000 1.184 217 G CA -0.306 44.818 45.100 0.040 0.000 0.806 217 G HN 0.483 nan 8.290 nan 0.000 0.536 218 T N 0.011 114.606 114.554 0.069 0.000 2.792 218 T HA 0.334 4.693 4.350 0.015 0.000 0.280 218 T C 1.228 175.978 174.700 0.084 0.000 0.990 218 T CA -0.403 61.737 62.100 0.066 0.000 0.960 218 T CB 1.883 70.777 68.868 0.042 0.000 0.939 218 T HN 0.028 nan 8.240 nan 0.000 0.439 219 S N 2.630 118.392 115.700 0.103 0.000 2.368 219 S HA 0.099 4.579 4.470 0.015 0.000 0.224 219 S C 0.913 175.562 174.600 0.082 0.000 1.029 219 S CA 0.790 59.063 58.200 0.123 0.000 0.988 219 S CB -0.106 63.175 63.200 0.135 0.000 0.838 219 S HN 0.484 nan 8.310 nan 0.000 0.462 220 L N 0.526 121.781 121.223 0.053 0.000 2.347 220 L HA 0.463 4.812 4.340 0.015 0.000 0.268 220 L C -0.713 176.146 176.870 -0.019 0.000 1.019 220 L CA -1.131 53.719 54.840 0.016 0.000 0.806 220 L CB 0.383 42.461 42.059 0.031 0.000 1.339 220 L HN 0.097 nan 8.230 nan 0.000 0.463 221 L N 0.638 121.802 121.223 -0.097 0.000 2.281 221 L HA 0.345 4.694 4.340 0.015 0.000 0.285 221 L C -0.046 176.863 176.870 0.065 0.000 1.074 221 L CA 0.525 55.316 54.840 -0.083 0.000 0.817 221 L CB 0.739 42.571 42.059 -0.378 0.000 1.168 221 L HN 0.507 nan 8.230 nan 0.000 0.434 222 T N 2.700 117.313 114.554 0.098 0.000 2.856 222 T HA 0.879 5.238 4.350 0.015 0.000 0.283 222 T C 0.082 174.733 174.700 -0.081 0.000 1.008 222 T CA -0.518 61.597 62.100 0.026 0.000 0.997 222 T CB 1.831 70.688 68.868 -0.018 0.000 0.992 222 T HN 0.777 nan 8.240 nan 0.000 0.454 223 G N 2.265 110.836 108.800 -0.382 0.000 2.645 223 G HA2 0.663 4.632 3.960 0.015 0.000 0.292 223 G HA3 0.663 4.632 3.960 0.015 0.000 0.292 223 G C -3.297 171.147 174.900 -0.760 0.000 1.415 223 G CA -1.361 43.061 45.100 -1.131 0.000 0.785 223 G HN 0.422 nan 8.290 nan 0.000 0.483 224 P HA 0.079 nan 4.420 nan 0.000 0.266 224 P C 1.429 178.567 177.300 -0.271 0.000 1.193 224 P CA 0.468 63.341 63.100 -0.377 0.000 0.770 224 P CB 0.673 32.212 31.700 -0.268 0.000 0.836 225 T N -1.311 113.149 114.554 -0.157 0.000 2.720 225 T HA -0.176 4.183 4.350 0.015 0.000 0.268 225 T C 1.618 176.274 174.700 -0.073 0.000 1.037 225 T CA 1.901 63.942 62.100 -0.099 0.000 1.144 225 T CB -1.107 67.724 68.868 -0.062 0.000 0.864 225 T HN 0.271 nan 8.240 nan 0.000 0.444 226 S N 2.966 118.630 115.700 -0.060 0.000 2.345 226 S HA 0.029 4.509 4.470 0.015 0.000 0.220 226 S C -0.326 174.263 174.600 -0.018 0.000 1.031 226 S CA 1.154 59.336 58.200 -0.031 0.000 0.996 226 S CB -1.377 61.814 63.200 -0.015 0.000 0.882 226 S HN 0.457 nan 8.310 nan 0.000 0.445 227 P HA -0.005 nan 4.420 nan 0.000 0.217 227 P C 1.310 178.628 177.300 0.030 0.000 1.150 227 P CA 0.756 63.898 63.100 0.070 0.000 0.832 227 P CB -0.136 31.712 31.700 0.247 0.000 0.787 228 I N -0.271 120.268 120.570 -0.051 0.000 2.226 228 I HA -0.210 3.970 4.170 0.015 0.000 0.245 228 I C 2.189 178.274 176.117 -0.054 0.000 1.100 228 I CA 1.685 62.952 61.300 -0.057 0.000 1.374 228 I CB -1.658 36.297 38.000 -0.074 0.000 1.057 228 I HN -0.076 nan 8.210 nan 0.000 0.413 229 A N 1.218 124.014 122.820 -0.041 0.000 1.940 229 A HA -0.220 4.109 4.320 0.015 0.000 0.219 229 A C 2.066 179.627 177.584 -0.039 0.000 1.176 229 A CA 1.766 53.785 52.037 -0.031 0.000 0.631 229 A CB -0.643 18.345 19.000 -0.021 0.000 0.814 229 A HN 0.443 nan 8.150 nan 0.000 0.446 230 N N 0.323 118.999 118.700 -0.040 0.000 2.084 230 N HA -0.126 4.623 4.740 0.015 0.000 0.190 230 N C 1.684 177.140 175.510 -0.091 0.000 1.030 230 N CA 1.715 54.736 53.050 -0.048 0.000 0.849 230 N CB -0.525 37.943 38.487 -0.032 0.000 1.012 230 N HN 0.576 nan 8.380 nan 0.000 0.423 231 I N 1.641 122.125 120.570 -0.144 0.000 2.208 231 I HA -0.273 3.906 4.170 0.015 0.000 0.245 231 I C 2.331 178.300 176.117 -0.247 0.000 1.097 231 I CA 1.034 62.159 61.300 -0.292 0.000 1.363 231 I CB -0.237 37.436 38.000 -0.544 0.000 1.051 231 I HN 0.110 nan 8.210 nan 0.000 0.413 232 Q N 0.444 120.152 119.800 -0.154 0.000 2.096 232 Q HA -0.167 4.182 4.340 0.015 0.000 0.204 232 Q C 2.450 178.430 176.000 -0.033 0.000 0.982 232 Q CA 1.870 57.636 55.803 -0.061 0.000 0.850 232 Q CB -0.615 28.116 28.738 -0.011 0.000 0.901 232 Q HN 0.475 nan 8.270 nan 0.000 0.422 233 S N 1.658 117.335 115.700 -0.037 0.000 2.370 233 S HA -0.138 4.341 4.470 0.015 0.000 0.226 233 S C 1.464 176.050 174.600 -0.022 0.000 1.033 233 S CA 1.383 59.570 58.200 -0.021 0.000 1.011 233 S CB -0.213 62.974 63.200 -0.022 0.000 0.852 233 S HN 0.350 nan 8.310 nan 0.000 0.457 234 D N 1.715 122.086 120.400 -0.049 0.000 2.178 234 D HA -0.044 4.605 4.640 0.015 0.000 0.202 234 D C 1.749 178.042 176.300 -0.011 0.000 0.974 234 D CA 0.927 54.901 54.000 -0.044 0.000 0.841 234 D CB -0.270 40.480 40.800 -0.083 0.000 0.953 234 D HN 0.607 nan 8.370 nan 0.000 0.478 235 I N -3.324 117.243 120.570 -0.005 0.000 3.793 235 I HA 0.333 4.513 4.170 0.015 0.000 0.315 235 I C 0.968 177.140 176.117 0.091 0.000 1.275 235 I CA 0.277 61.628 61.300 0.084 0.000 1.214 235 I CB -0.007 38.091 38.000 0.163 0.000 1.018 235 I HN -0.064 nan 8.210 nan 0.000 0.439 236 G N 1.895 110.726 108.800 0.052 0.000 2.256 236 G HA2 -0.140 3.829 3.960 0.015 0.000 0.272 236 G HA3 -0.140 3.829 3.960 0.015 0.000 0.272 236 G C 0.144 175.077 174.900 0.054 0.000 1.076 236 G CA 0.058 45.187 45.100 0.047 0.000 0.882 236 G HN 0.948 nan 8.290 nan 0.000 0.497 237 A N -0.042 122.811 122.820 0.054 0.000 2.292 237 A HA 0.906 5.235 4.320 0.015 0.000 0.319 237 A C 0.512 178.122 177.584 0.043 0.000 1.206 237 A CA 0.511 52.585 52.037 0.062 0.000 0.835 237 A CB 1.125 20.175 19.000 0.084 0.000 1.164 237 A HN 1.905 nan 8.150 nan 0.000 0.505 238 S N 1.547 117.273 115.700 0.042 0.000 2.536 238 S HA 0.543 5.022 4.470 0.015 0.000 0.298 238 S C -0.547 174.074 174.600 0.035 0.000 1.083 238 S CA -0.761 57.459 58.200 0.033 0.000 0.995 238 S CB 1.465 64.681 63.200 0.027 0.000 1.058 238 S HN 0.747 nan 8.310 nan 0.000 0.488 239 E N 2.160 122.378 120.200 0.030 0.000 2.220 239 E HA 0.091 4.450 4.350 0.015 0.000 0.272 239 E C 0.262 176.878 176.600 0.028 0.000 1.099 239 E CA -0.440 55.978 56.400 0.030 0.000 0.907 239 E CB 0.306 30.022 29.700 0.026 0.000 1.022 239 E HN 0.654 nan 8.360 nan 0.000 0.428 240 N N 2.490 121.209 118.700 0.030 0.000 2.317 240 N HA -0.038 4.711 4.740 0.015 0.000 0.245 240 N C 0.431 175.955 175.510 0.024 0.000 1.294 240 N CA 0.091 53.157 53.050 0.027 0.000 0.924 240 N CB 0.660 39.164 38.487 0.029 0.000 1.186 240 N HN 0.258 nan 8.380 nan 0.000 0.495 241 S N -0.540 115.172 115.700 0.021 0.000 2.407 241 S HA -0.207 4.272 4.470 0.015 0.000 0.235 241 S C 0.048 174.659 174.600 0.019 0.000 1.036 241 S CA 1.894 60.105 58.200 0.018 0.000 1.013 241 S CB -0.429 62.781 63.200 0.017 0.000 0.820 241 S HN 0.769 nan 8.310 nan 0.000 0.476 242 D N -0.553 119.860 120.400 0.022 0.000 2.501 242 D HA 0.448 5.097 4.640 0.015 0.000 0.226 242 D C 1.203 177.520 176.300 0.027 0.000 1.198 242 D CA 0.461 54.474 54.000 0.023 0.000 0.830 242 D CB 0.393 41.206 40.800 0.022 0.000 1.014 242 D HN 0.340 nan 8.370 nan 0.000 0.496 243 G N 0.621 109.438 108.800 0.027 0.000 2.320 243 G HA2 -0.277 3.693 3.960 0.015 0.000 0.242 243 G HA3 -0.277 3.693 3.960 0.015 0.000 0.242 243 G C 0.004 174.926 174.900 0.036 0.000 1.033 243 G CA -0.302 44.816 45.100 0.030 0.000 0.620 243 G HN 0.316 nan 8.290 nan 0.000 0.517 244 D N 1.749 122.172 120.400 0.039 0.000 2.488 244 D HA 0.270 4.919 4.640 0.015 0.000 0.238 244 D C 1.042 177.372 176.300 0.050 0.000 1.138 244 D CA 0.441 54.469 54.000 0.046 0.000 0.873 244 D CB 0.413 41.240 40.800 0.044 0.000 1.183 244 D HN 0.112 nan 8.370 nan 0.000 0.458 245 M N 2.760 122.397 119.600 0.062 0.000 2.201 245 M HA 0.135 4.624 4.480 0.015 0.000 0.345 245 M C -0.150 176.197 176.300 0.077 0.000 1.352 245 M CA -0.596 54.745 55.300 0.069 0.000 1.218 245 M CB 0.345 32.995 32.600 0.084 0.000 1.512 245 M HN 0.141 nan 8.290 nan 0.000 0.447 246 V N 2.801 122.753 119.914 0.064 0.000 2.713 246 V HA 0.896 5.025 4.120 0.015 0.000 0.307 246 V C -0.436 175.697 176.094 0.065 0.000 1.052 246 V CA -0.804 61.533 62.300 0.062 0.000 0.967 246 V CB 2.160 34.011 31.823 0.047 0.000 1.019 246 V HN 0.557 nan 8.190 nan 0.000 0.459 247 V N 2.561 122.516 119.914 0.068 0.000 2.925 247 V HA 0.631 4.761 4.120 0.015 0.000 0.311 247 V C 0.207 176.332 176.094 0.052 0.000 1.104 247 V CA -0.033 62.308 62.300 0.068 0.000 0.954 247 V CB 2.466 34.348 31.823 0.098 0.000 1.022 247 V HN 1.375 nan 8.190 nan 0.000 0.427 248 S N 3.827 119.553 115.700 0.043 0.000 2.537 248 S HA 0.039 4.518 4.470 0.015 0.000 0.286 248 S C 1.274 175.890 174.600 0.028 0.000 1.299 248 S CA 0.179 58.398 58.200 0.032 0.000 1.067 248 S CB 0.268 63.484 63.200 0.027 0.000 0.864 248 S HN 0.954 nan 8.310 nan 0.000 0.494 249 c N 3.922 122.534 118.600 0.021 0.000 2.422 249 c HA -0.054 4.526 4.570 0.015 0.000 0.279 249 c C 2.859 176.953 174.090 0.008 0.000 1.305 249 c CA 1.074 57.411 56.329 0.013 0.000 1.757 249 c CB -1.647 40.869 42.510 0.009 0.000 1.962 249 c HN 0.957 nan 8.230 nan 0.000 0.499 250 S N 1.279 116.984 115.700 0.010 0.000 2.400 250 S HA -0.146 4.333 4.470 0.015 0.000 0.232 250 S C 2.072 176.677 174.600 0.008 0.000 1.025 250 S CA 1.331 59.535 58.200 0.007 0.000 0.993 250 S CB -0.404 62.802 63.200 0.009 0.000 0.808 250 S HN 0.759 nan 8.310 nan 0.000 0.478 251 A N 1.140 123.968 122.820 0.014 0.000 2.121 251 A HA 0.058 4.387 4.320 0.015 0.000 0.218 251 A C 1.901 179.490 177.584 0.010 0.000 1.154 251 A CA 0.624 52.673 52.037 0.019 0.000 0.679 251 A CB -0.731 18.290 19.000 0.034 0.000 0.795 251 A HN 0.506 nan 8.150 nan 0.000 0.458 252 I N 0.052 120.617 120.570 -0.008 0.000 2.194 252 I HA -0.283 3.897 4.170 0.015 0.000 0.246 252 I C 2.483 178.580 176.117 -0.032 0.000 1.093 252 I CA 1.562 62.837 61.300 -0.042 0.000 1.355 252 I CB -0.334 37.635 38.000 -0.052 0.000 1.046 252 I HN 0.233 nan 8.210 nan 0.000 0.413 253 S N 0.176 115.867 115.700 -0.015 0.000 2.419 253 S HA -0.150 4.329 4.470 0.015 0.000 0.235 253 S C 1.789 176.390 174.600 0.002 0.000 1.019 253 S CA 1.659 59.855 58.200 -0.008 0.000 0.982 253 S CB -0.284 62.914 63.200 -0.003 0.000 0.789 253 S HN 0.670 nan 8.310 nan 0.000 0.490 254 S N -0.599 115.107 115.700 0.010 0.000 2.701 254 S HA 0.406 4.886 4.470 0.015 0.000 0.242 254 S C 0.099 174.720 174.600 0.036 0.000 1.025 254 S CA -0.539 57.673 58.200 0.021 0.000 1.016 254 S CB -0.103 63.109 63.200 0.021 0.000 0.977 254 S HN 0.230 nan 8.310 nan 0.000 0.546 255 L N 3.126 124.374 121.223 0.041 0.000 2.357 255 L HA 0.565 4.915 4.340 0.015 0.000 0.273 255 L C -2.109 174.822 176.870 0.102 0.000 1.080 255 L CA -2.198 52.694 54.840 0.086 0.000 0.803 255 L CB 1.163 43.294 42.059 0.120 0.000 1.174 255 L HN 0.128 nan 8.230 nan 0.000 0.443 256 P HA 0.199 nan 4.420 nan 0.000 0.281 256 P C -1.383 176.067 177.300 0.249 0.000 1.264 256 P CA -0.715 62.469 63.100 0.141 0.000 0.824 256 P CB 0.787 32.548 31.700 0.102 0.000 1.092 257 D N 0.427 120.957 120.400 0.217 0.000 2.443 257 D HA 0.165 4.814 4.640 0.015 0.000 0.239 257 D C 0.331 176.790 176.300 0.266 0.000 1.136 257 D CA 0.484 54.664 54.000 0.301 0.000 0.879 257 D CB 0.326 41.248 40.800 0.205 0.000 1.195 257 D HN 0.238 nan 8.370 nan 0.000 0.443 258 I N 1.625 122.388 120.570 0.321 0.000 2.331 258 I HA 0.133 4.312 4.170 0.015 0.000 0.292 258 I C -0.226 175.982 176.117 0.152 0.000 0.998 258 I CA -0.743 60.615 61.300 0.097 0.000 1.267 258 I CB 1.387 39.355 38.000 -0.054 0.000 1.386 258 I HN -0.093 nan 8.210 nan 0.000 0.476 259 V N 7.194 127.112 119.914 0.007 0.000 2.370 259 V HA 0.319 4.449 4.120 0.015 0.000 0.283 259 V C -0.412 175.619 176.094 -0.105 0.000 1.023 259 V CA -0.544 61.801 62.300 0.075 0.000 0.857 259 V CB 1.150 33.000 31.823 0.045 0.000 0.985 259 V HN 0.347 nan 8.190 nan 0.000 0.443 260 F N 2.363 122.398 119.950 0.142 0.000 2.390 260 F HA 0.367 4.903 4.527 0.015 0.000 0.361 260 F C 1.081 176.955 175.800 0.124 0.000 1.124 260 F CA -0.233 57.818 58.000 0.084 0.000 1.149 260 F CB 1.092 40.153 39.000 0.100 0.000 1.160 260 F HN 0.355 nan 8.300 nan 0.000 0.501 261 T N 5.961 120.594 114.554 0.131 0.000 2.729 261 T HA 0.560 4.919 4.350 0.015 0.000 0.296 261 T C -0.000 174.782 174.700 0.137 0.000 0.928 261 T CA -0.157 62.013 62.100 0.116 0.000 1.045 261 T CB 0.062 68.941 68.868 0.018 0.000 0.902 261 T HN 0.294 nan 8.240 nan 0.000 0.500 262 I N 3.533 124.242 120.570 0.232 0.000 2.466 262 I HA 0.311 4.490 4.170 0.015 0.000 0.289 262 I C 0.436 176.648 176.117 0.158 0.000 1.026 262 I CA -0.972 60.422 61.300 0.156 0.000 1.078 262 I CB 1.648 39.696 38.000 0.080 0.000 1.249 262 I HN 0.480 nan 8.210 nan 0.000 0.429 263 N N 4.810 123.558 118.700 0.080 0.000 2.708 263 N HA -0.221 4.529 4.740 0.015 0.000 0.251 263 N C 0.901 176.445 175.510 0.055 0.000 1.017 263 N CA 1.407 54.496 53.050 0.064 0.000 0.742 263 N CB -0.638 37.893 38.487 0.075 0.000 0.943 263 N HN 1.142 nan 8.380 nan 0.000 0.539 264 G N -2.752 106.072 108.800 0.040 0.000 2.168 264 G HA2 -0.276 3.693 3.960 0.015 0.000 0.263 264 G HA3 -0.276 3.693 3.960 0.015 0.000 0.263 264 G C 0.008 174.904 174.900 -0.006 0.000 0.977 264 G CA 0.440 45.548 45.100 0.014 0.000 0.659 264 G HN 0.709 nan 8.290 nan 0.000 0.533 265 V N 0.874 120.789 119.914 0.001 0.000 2.435 265 V HA 0.429 4.558 4.120 0.015 0.000 0.290 265 V C 0.526 176.479 176.094 -0.235 0.000 1.030 265 V CA -0.719 61.504 62.300 -0.129 0.000 0.881 265 V CB 1.798 33.522 31.823 -0.165 0.000 0.983 265 V HN 0.388 nan 8.190 nan 0.000 0.445 266 Q N 3.338 122.956 119.800 -0.304 0.000 2.293 266 Q HA 0.325 4.675 4.340 0.015 0.000 0.263 266 Q C -1.539 174.138 176.000 -0.537 0.000 1.002 266 Q CA 0.052 55.703 55.803 -0.253 0.000 0.910 266 Q CB 0.802 29.465 28.738 -0.124 0.000 1.185 266 Q HN 0.684 nan 8.270 nan 0.000 0.401 267 Y N 3.847 124.168 120.300 0.035 0.000 2.842 267 Y HA 0.250 4.809 4.550 0.016 0.000 0.334 267 Y C -2.040 174.008 175.900 0.247 0.000 1.019 267 Y CA -2.715 55.370 58.100 -0.025 0.000 1.258 267 Y CB 0.733 39.062 38.460 -0.218 0.000 1.106 267 Y HN 0.485 nan 8.280 nan 0.000 0.545 268 P HA 0.102 nan 4.420 nan 0.000 0.276 268 P C -0.502 177.063 177.300 0.441 0.000 1.230 268 P CA 0.024 63.332 63.100 0.347 0.000 0.776 268 P CB 2.066 33.897 31.700 0.218 0.000 0.888 269 V N 5.892 126.092 119.914 0.477 0.000 2.334 269 V HA 0.281 4.410 4.120 0.015 0.000 0.281 269 V C -1.833 174.534 176.094 0.455 0.000 1.016 269 V CA -2.131 60.445 62.300 0.460 0.000 0.832 269 V CB 1.359 33.531 31.823 0.580 0.000 0.999 269 V HN 0.557 nan 8.190 nan 0.000 0.439 270 P HA 0.195 nan 4.420 nan 0.000 0.272 270 P C -2.145 175.054 177.300 -0.167 0.000 1.230 270 P CA -1.554 61.609 63.100 0.104 0.000 0.788 270 P CB 0.589 32.304 31.700 0.026 0.000 0.949 271 P HA -0.145 nan 4.420 nan 0.000 0.219 271 P C 1.392 178.394 177.300 -0.497 0.000 1.146 271 P CA 1.517 64.028 63.100 -0.982 0.000 0.808 271 P CB -0.410 30.969 31.700 -0.534 0.000 0.779 272 S N -0.942 114.612 115.700 -0.244 0.000 2.515 272 S HA 0.128 4.607 4.470 0.015 0.000 0.231 272 S C 1.990 176.536 174.600 -0.090 0.000 0.987 272 S CA 0.722 58.844 58.200 -0.130 0.000 0.936 272 S CB -0.779 62.374 63.200 -0.078 0.000 0.766 272 S HN 0.143 nan 8.310 nan 0.000 0.528 273 A N 1.308 124.078 122.820 -0.083 0.000 1.973 273 A HA 0.268 4.597 4.320 0.015 0.000 0.210 273 A C 1.912 179.538 177.584 0.069 0.000 1.200 273 A CA 0.616 52.654 52.037 0.001 0.000 0.707 273 A CB -0.706 18.317 19.000 0.038 0.000 0.862 273 A HN 0.744 nan 8.150 nan 0.000 0.461 274 Y N -1.268 119.080 120.300 0.079 0.000 2.523 274 Y HA 0.474 5.033 4.550 0.015 0.000 0.279 274 Y C 0.029 176.000 175.900 0.118 0.000 1.139 274 Y CA -1.315 56.835 58.100 0.083 0.000 1.296 274 Y CB -0.071 38.496 38.460 0.179 0.000 1.045 274 Y HN 0.027 nan 8.280 nan 0.000 0.538 275 I N 3.505 124.119 120.570 0.072 0.000 2.339 275 I HA 0.292 4.471 4.170 0.015 0.000 0.290 275 I C -0.496 175.648 176.117 0.045 0.000 0.994 275 I CA -1.659 59.695 61.300 0.090 0.000 1.191 275 I CB 1.242 39.249 38.000 0.011 0.000 1.343 275 I HN 0.121 nan 8.210 nan 0.000 0.458 276 L N 5.499 126.762 121.223 0.067 0.000 2.307 276 L HA 0.404 4.754 4.340 0.015 0.000 0.282 276 L C 0.181 177.068 176.870 0.028 0.000 1.051 276 L CA -0.860 54.004 54.840 0.041 0.000 0.804 276 L CB 1.037 43.127 42.059 0.051 0.000 1.197 276 L HN 0.462 nan 8.230 nan 0.000 0.431 277 Q N 1.939 121.746 119.800 0.011 0.000 2.337 277 Q HA 0.332 4.681 4.340 0.015 0.000 0.255 277 Q C -0.689 175.311 176.000 0.000 0.000 0.997 277 Q CA 0.270 56.076 55.803 0.004 0.000 0.925 277 Q CB 1.215 29.949 28.738 -0.007 0.000 1.212 277 Q HN 0.521 nan 8.270 nan 0.000 0.436 278 S N 2.750 118.454 115.700 0.006 0.000 2.619 278 S HA 0.217 4.696 4.470 0.015 0.000 0.280 278 S C -0.829 173.773 174.600 0.004 0.000 1.150 278 S CA -0.613 57.589 58.200 0.003 0.000 0.978 278 S CB 0.615 63.824 63.200 0.015 0.000 1.041 278 S HN 0.796 nan 8.310 nan 0.000 0.485 279 E N 2.583 122.780 120.200 -0.005 0.000 2.257 279 E HA -0.303 4.056 4.350 0.015 0.000 0.224 279 E C 0.988 177.588 176.600 0.000 0.000 1.286 279 E CA 0.897 57.294 56.400 -0.004 0.000 0.716 279 E CB -1.531 28.168 29.700 -0.001 0.000 1.159 279 E HN 1.315 nan 8.360 nan 0.000 0.367 280 G N -1.010 107.790 108.800 -0.000 0.000 2.258 280 G HA2 -0.346 3.624 3.960 0.015 0.000 0.233 280 G HA3 -0.346 3.624 3.960 0.015 0.000 0.233 280 G C 0.306 175.210 174.900 0.006 0.000 1.006 280 G CA 0.292 45.393 45.100 0.002 0.000 0.620 280 G HN 0.894 nan 8.290 nan 0.000 0.511 281 S N -1.043 114.664 115.700 0.011 0.000 2.704 281 S HA 0.727 5.206 4.470 0.015 0.000 0.305 281 S C -0.083 174.530 174.600 0.021 0.000 1.107 281 S CA -0.295 57.916 58.200 0.017 0.000 0.993 281 S CB 2.298 65.511 63.200 0.021 0.000 1.110 281 S HN 0.862 nan 8.310 nan 0.000 0.534 282 c N 1.966 120.583 118.600 0.028 0.000 2.295 282 c HA 0.713 5.292 4.570 0.015 0.000 0.331 282 c C 0.411 174.534 174.090 0.055 0.000 1.280 282 c CA -0.846 55.505 56.329 0.037 0.000 1.746 282 c CB -1.170 41.360 42.510 0.034 0.000 2.328 282 c HN 0.824 nan 8.230 nan 0.000 0.521 283 I N 0.565 121.175 120.570 0.067 0.000 2.693 283 I HA 0.623 4.802 4.170 0.015 0.000 0.303 283 I C 0.151 176.346 176.117 0.131 0.000 1.025 283 I CA -0.207 61.146 61.300 0.088 0.000 1.086 283 I CB 1.514 39.560 38.000 0.077 0.000 1.268 283 I HN 0.472 nan 8.210 nan 0.000 0.440 284 S N 2.655 118.453 115.700 0.164 0.000 2.533 284 S HA 0.280 4.760 4.470 0.015 0.000 0.282 284 S C 1.162 175.899 174.600 0.228 0.000 1.304 284 S CA 0.091 58.443 58.200 0.253 0.000 1.063 284 S CB 0.523 63.881 63.200 0.263 0.000 0.881 284 S HN 0.968 nan 8.310 nan 0.000 0.493 285 G N 4.022 112.970 108.800 0.246 0.000 3.124 285 G HA2 0.193 4.162 3.960 0.015 0.000 0.212 285 G HA3 0.193 4.162 3.960 0.015 0.000 0.212 285 G C -0.147 174.729 174.900 -0.040 0.000 1.181 285 G CA -0.161 44.992 45.100 0.088 0.000 0.803 285 G HN 0.596 nan 8.290 nan 0.000 0.529 286 F N -0.175 119.860 119.950 0.140 0.000 2.436 286 F HA 0.518 5.054 4.527 0.014 0.000 0.340 286 F C 0.294 176.136 175.800 0.070 0.000 1.113 286 F CA -0.868 57.200 58.000 0.114 0.000 1.022 286 F CB 2.075 41.139 39.000 0.106 0.000 1.128 286 F HN -0.046 nan 8.300 nan 0.000 0.466 287 Q N 1.860 121.792 119.800 0.219 0.000 2.347 287 Q HA 0.620 4.969 4.340 0.015 0.000 0.271 287 Q C -0.725 175.302 176.000 0.046 0.000 1.064 287 Q CA -0.918 54.950 55.803 0.107 0.000 0.800 287 Q CB 2.228 31.008 28.738 0.069 0.000 1.304 287 Q HN 0.885 nan 8.270 nan 0.000 0.438 288 G N 3.380 112.187 108.800 0.012 0.000 2.320 288 G HA2 0.554 4.523 3.960 0.015 0.000 0.300 288 G HA3 0.554 4.523 3.960 0.015 0.000 0.300 288 G C -0.909 173.956 174.900 -0.058 0.000 1.126 288 G CA -0.321 44.751 45.100 -0.047 0.000 0.896 288 G HN 0.633 nan 8.290 nan 0.000 0.436 289 M N 2.587 122.124 119.600 -0.105 0.000 2.325 289 M HA 0.244 4.733 4.480 0.015 0.000 0.285 289 M C -1.620 174.603 176.300 -0.128 0.000 1.119 289 M CA -0.630 54.615 55.300 -0.092 0.000 0.959 289 M CB 1.794 34.353 32.600 -0.068 0.000 1.737 289 M HN 0.490 nan 8.290 nan 0.000 0.486 290 N N 4.375 123.019 118.700 -0.094 0.000 2.426 290 N HA 0.518 5.267 4.740 0.015 0.000 0.257 290 N C -1.665 173.806 175.510 -0.066 0.000 1.002 290 N CA -0.417 52.578 53.050 -0.092 0.000 0.942 290 N CB 1.002 39.449 38.487 -0.067 0.000 1.112 290 N HN 0.361 nan 8.380 nan 0.000 0.499 291 L N 4.408 125.587 121.223 -0.073 0.000 2.356 291 L HA 0.451 4.800 4.340 0.015 0.000 0.264 291 L C -2.380 174.474 176.870 -0.026 0.000 1.029 291 L CA -1.626 53.188 54.840 -0.045 0.000 0.897 291 L CB 1.061 43.079 42.059 -0.070 0.000 1.256 291 L HN 0.384 nan 8.230 nan 0.000 0.444 292 P HA 0.504 nan 4.420 nan 0.000 0.285 292 P C -0.393 176.924 177.300 0.027 0.000 1.259 292 P CA -0.423 62.681 63.100 0.006 0.000 0.794 292 P CB 1.501 33.202 31.700 0.002 0.000 0.940 293 T N -2.255 112.321 114.554 0.036 0.000 2.831 293 T HA 0.280 4.639 4.350 0.015 0.000 0.287 293 T C 1.215 175.937 174.700 0.036 0.000 1.070 293 T CA -0.741 61.390 62.100 0.051 0.000 1.010 293 T CB 0.977 69.895 68.868 0.083 0.000 1.264 293 T HN 0.425 nan 8.240 nan 0.000 0.532 294 E N 0.844 121.063 120.200 0.032 0.000 2.233 294 E HA -0.180 4.179 4.350 0.015 0.000 0.199 294 E C 1.183 177.797 176.600 0.022 0.000 1.004 294 E CA 1.733 58.145 56.400 0.020 0.000 0.819 294 E CB -0.463 29.244 29.700 0.012 0.000 0.738 294 E HN 0.611 nan 8.360 nan 0.000 0.478 295 S N -0.340 115.380 115.700 0.032 0.000 2.588 295 S HA 0.556 5.035 4.470 0.015 0.000 0.245 295 S C 0.618 175.244 174.600 0.043 0.000 1.021 295 S CA -0.371 57.850 58.200 0.034 0.000 1.006 295 S CB 0.813 64.033 63.200 0.035 0.000 0.830 295 S HN 0.678 nan 8.310 nan 0.000 0.468 296 G N 1.388 110.213 108.800 0.040 0.000 2.548 296 G HA2 -0.114 3.855 3.960 0.015 0.000 0.208 296 G HA3 -0.114 3.855 3.960 0.015 0.000 0.208 296 G C -1.282 173.645 174.900 0.045 0.000 1.308 296 G CA -0.920 44.207 45.100 0.045 0.000 0.924 296 G HN 0.409 nan 8.290 nan 0.000 0.540 297 E N 0.211 120.441 120.200 0.050 0.000 2.134 297 E HA 0.490 4.849 4.350 0.015 0.000 0.278 297 E C 0.213 176.841 176.600 0.046 0.000 0.959 297 E CA -0.516 55.895 56.400 0.018 0.000 0.783 297 E CB 1.352 31.041 29.700 -0.019 0.000 1.095 297 E HN 0.448 nan 8.360 nan 0.000 0.399 298 L N 2.922 124.148 121.223 0.004 0.000 2.397 298 L HA 0.227 4.576 4.340 0.015 0.000 0.271 298 L C -0.222 176.633 176.870 -0.026 0.000 1.148 298 L CA -0.370 54.493 54.840 0.038 0.000 0.825 298 L CB 0.315 42.340 42.059 -0.056 0.000 1.117 298 L HN 0.432 nan 8.230 nan 0.000 0.456 299 W N 3.303 124.586 121.300 -0.028 0.000 2.359 299 W HA 0.568 5.239 4.660 0.019 0.000 0.344 299 W C -0.194 176.286 176.519 -0.066 0.000 1.170 299 W CA -0.217 57.121 57.345 -0.011 0.000 1.296 299 W CB 0.726 30.207 29.460 0.035 0.000 1.197 299 W HN 0.169 nan 8.180 nan 0.000 0.618 300 I N 3.228 123.882 120.570 0.140 0.000 2.418 300 I HA 0.210 4.389 4.170 0.015 0.000 0.287 300 I C -0.447 175.667 176.117 -0.005 0.000 1.008 300 I CA -0.879 60.437 61.300 0.026 0.000 1.104 300 I CB 1.059 39.049 38.000 -0.018 0.000 1.264 300 I HN 0.079 nan 8.210 nan 0.000 0.438 301 L N 6.679 127.830 121.223 -0.121 0.000 2.387 301 L HA 0.332 4.682 4.340 0.015 0.000 0.267 301 L C 1.097 177.910 176.870 -0.094 0.000 1.197 301 L CA -0.248 54.418 54.840 -0.291 0.000 1.070 301 L CB -0.235 41.404 42.059 -0.701 0.000 1.349 301 L HN 0.751 nan 8.230 nan 0.000 0.422 302 G N 0.576 109.357 108.800 -0.032 0.000 2.486 302 G HA2 -0.007 3.962 3.960 0.015 0.000 0.272 302 G HA3 -0.007 3.962 3.960 0.015 0.000 0.272 302 G C 0.531 175.458 174.900 0.044 0.000 1.426 302 G CA -0.281 44.830 45.100 0.019 0.000 1.058 302 G HN 0.466 nan 8.290 nan 0.000 0.531 303 D N -1.096 119.331 120.400 0.046 0.000 2.219 303 D HA -0.109 4.541 4.640 0.015 0.000 0.205 303 D C 2.702 179.020 176.300 0.030 0.000 0.970 303 D CA 0.471 54.487 54.000 0.027 0.000 0.851 303 D CB -0.221 40.652 40.800 0.121 0.000 0.943 303 D HN 0.056 nan 8.370 nan 0.000 0.488 304 V N 0.818 120.760 119.914 0.046 0.000 2.324 304 V HA -0.264 3.865 4.120 0.015 0.000 0.250 304 V C 2.134 178.259 176.094 0.052 0.000 1.060 304 V CA 1.489 63.811 62.300 0.038 0.000 1.042 304 V CB -0.535 31.294 31.823 0.010 0.000 0.650 304 V HN 0.125 nan 8.190 nan 0.000 0.450 305 F N 0.113 120.007 119.950 -0.094 0.000 2.149 305 F HA -0.050 4.486 4.527 0.015 0.000 0.294 305 F C 2.104 177.885 175.800 -0.031 0.000 1.095 305 F CA 1.555 59.507 58.000 -0.080 0.000 1.276 305 F CB -0.105 38.754 39.000 -0.235 0.000 1.023 305 F HN 0.030 nan 8.300 nan 0.000 0.480 306 I N 0.136 120.747 120.570 0.068 0.000 2.394 306 I HA -0.249 3.931 4.170 0.015 0.000 0.251 306 I C 2.399 178.396 176.117 -0.201 0.000 1.136 306 I CA 1.002 62.263 61.300 -0.065 0.000 1.425 306 I CB -0.500 37.464 38.000 -0.060 0.000 1.079 306 I HN 0.066 nan 8.210 nan 0.000 0.425 307 R N 0.415 120.796 120.500 -0.199 0.000 2.127 307 R HA -0.179 4.170 4.340 0.015 0.000 0.238 307 R C 2.214 178.369 176.300 -0.242 0.000 1.134 307 R CA 1.116 57.087 56.100 -0.214 0.000 0.975 307 R CB -0.126 30.096 30.300 -0.129 0.000 0.865 307 R HN 0.419 nan 8.270 nan 0.000 0.447 308 Q N -0.862 118.714 119.800 -0.373 0.000 2.269 308 Q HA -0.005 4.344 4.340 0.015 0.000 0.201 308 Q C -0.196 175.161 176.000 -1.071 0.000 0.946 308 Q CA 1.073 56.469 55.803 -0.678 0.000 0.877 308 Q CB 0.390 28.667 28.738 -0.769 0.000 0.963 308 Q HN 0.293 nan 8.270 nan 0.000 0.472 309 Y N -0.593 119.523 120.300 -0.307 0.000 2.329 309 Y HA 0.261 4.820 4.550 0.015 0.000 0.328 309 Y C -0.553 175.263 175.900 -0.140 0.000 0.992 309 Y CA -1.819 56.129 58.100 -0.253 0.000 1.151 309 Y CB 0.803 38.959 38.460 -0.507 0.000 1.150 309 Y HN -0.113 nan 8.280 nan 0.000 0.450 310 F N 3.435 123.345 119.950 -0.067 0.000 2.578 310 F HA 0.284 4.821 4.527 0.016 0.000 0.376 310 F C 0.144 175.800 175.800 -0.241 0.000 1.085 310 F CA 0.578 58.526 58.000 -0.087 0.000 1.260 310 F CB 0.487 39.483 39.000 -0.007 0.000 1.095 310 F HN 0.409 nan 8.300 nan 0.000 0.573 311 T N 6.216 120.259 114.554 -0.851 0.000 2.824 311 T HA 0.558 4.917 4.350 0.015 0.000 0.282 311 T C -0.880 173.145 174.700 -1.125 0.000 0.993 311 T CA -0.637 60.933 62.100 -0.883 0.000 0.967 311 T CB 1.490 69.909 68.868 -0.749 0.000 0.960 311 T HN 0.360 nan 8.240 nan 0.000 0.441 312 V N 3.718 123.007 119.914 -1.041 0.000 2.459 312 V HA 0.549 4.678 4.120 0.015 0.000 0.295 312 V C -1.054 174.445 176.094 -0.992 0.000 1.029 312 V CA -0.850 60.964 62.300 -0.810 0.000 0.874 312 V CB 1.187 32.726 31.823 -0.474 0.000 0.985 312 V HN 0.838 nan 8.190 nan 0.000 0.438 313 F N 2.634 121.996 119.950 -0.979 0.000 2.366 313 F HA 0.407 4.943 4.527 0.016 0.000 0.366 313 F C 0.142 175.426 175.800 -0.860 0.000 1.096 313 F CA -0.616 56.554 58.000 -1.384 0.000 1.060 313 F CB 1.219 38.717 39.000 -2.503 0.000 1.282 313 F HN 0.410 nan 8.300 nan 0.000 0.450 314 D N 3.050 123.375 120.400 -0.125 0.000 2.359 314 D HA 0.220 4.870 4.640 0.015 0.000 0.230 314 D C 1.046 177.488 176.300 0.236 0.000 1.118 314 D CA -0.191 53.836 54.000 0.045 0.000 0.844 314 D CB 0.932 41.749 40.800 0.028 0.000 1.059 314 D HN 0.322 nan 8.370 nan 0.000 0.493 315 R N 2.771 123.384 120.500 0.187 0.000 2.200 315 R HA 0.105 4.454 4.340 0.015 0.000 0.208 315 R C 1.554 177.859 176.300 0.010 0.000 1.033 315 R CA 0.540 56.734 56.100 0.158 0.000 1.000 315 R CB -0.272 30.126 30.300 0.164 0.000 0.906 315 R HN 0.494 nan 8.270 nan 0.000 0.462 316 A N 1.049 123.818 122.820 -0.085 0.000 1.930 316 A HA -0.128 4.201 4.320 0.015 0.000 0.217 316 A C 1.485 179.036 177.584 -0.054 0.000 1.175 316 A CA 1.516 53.479 52.037 -0.123 0.000 0.627 316 A CB -0.294 18.610 19.000 -0.160 0.000 0.815 316 A HN 0.380 nan 8.150 nan 0.000 0.443 317 N N -0.781 117.889 118.700 -0.050 0.000 2.184 317 N HA 0.059 4.809 4.740 0.015 0.000 0.206 317 N C -0.818 174.706 175.510 0.023 0.000 1.151 317 N CA -0.105 52.914 53.050 -0.052 0.000 0.878 317 N CB 0.329 38.719 38.487 -0.161 0.000 1.014 317 N HN 0.273 nan 8.380 nan 0.000 0.512 318 N N 2.059 120.829 118.700 0.116 0.000 2.671 318 N HA -0.186 4.563 4.740 0.015 0.000 0.261 318 N C -1.128 174.512 175.510 0.217 0.000 1.053 318 N CA 1.098 54.278 53.050 0.217 0.000 0.732 318 N CB -0.933 37.635 38.487 0.134 0.000 0.887 318 N HN 0.540 nan 8.380 nan 0.000 0.546 319 Q N -0.842 119.127 119.800 0.282 0.000 2.416 319 Q HA 0.655 5.004 4.340 0.015 0.000 0.281 319 Q C -0.795 175.398 176.000 0.322 0.000 1.067 319 Q CA -0.817 55.148 55.803 0.270 0.000 0.809 319 Q CB 2.609 31.457 28.738 0.182 0.000 1.418 319 Q HN 0.073 nan 8.270 nan 0.000 0.411 320 V N 0.667 120.706 119.914 0.209 0.000 2.513 320 V HA 0.725 4.854 4.120 0.015 0.000 0.299 320 V C 0.049 176.058 176.094 -0.142 0.000 1.035 320 V CA -0.540 61.687 62.300 -0.122 0.000 0.889 320 V CB 1.731 33.411 31.823 -0.238 0.000 0.988 320 V HN 0.843 nan 8.190 nan 0.000 0.440 321 G N 4.465 112.961 108.800 -0.507 0.000 2.379 321 G HA2 0.725 4.695 3.960 0.015 0.000 0.327 321 G HA3 0.725 4.695 3.960 0.015 0.000 0.327 321 G C -1.213 173.247 174.900 -0.733 0.000 1.145 321 G CA -0.472 44.038 45.100 -0.983 0.000 0.905 321 G HN 0.567 nan 8.290 nan 0.000 0.466 322 L N 1.232 122.109 121.223 -0.577 0.000 2.408 322 L HA 0.820 5.169 4.340 0.015 0.000 0.268 322 L C 0.012 176.761 176.870 -0.201 0.000 0.986 322 L CA -0.877 53.743 54.840 -0.368 0.000 0.820 322 L CB 2.373 44.172 42.059 -0.433 0.000 1.303 322 L HN 0.700 nan 8.230 nan 0.000 0.411 323 A N 3.483 126.272 122.820 -0.052 0.000 2.574 323 A HA 0.850 5.179 4.320 0.015 0.000 0.297 323 A C -2.898 174.854 177.584 0.280 0.000 1.062 323 A CA -1.494 50.593 52.037 0.083 0.000 0.686 323 A CB 1.815 20.707 19.000 -0.180 0.000 1.285 323 A HN 0.355 nan 8.150 nan 0.000 0.403 324 P HA 0.219 nan 4.420 nan 0.000 0.265 324 P C 0.369 177.705 177.300 0.060 0.000 1.193 324 P CA 0.097 63.255 63.100 0.097 0.000 0.765 324 P CB 0.377 32.136 31.700 0.098 0.000 0.823 325 V N 0.791 120.684 119.914 -0.034 0.000 2.843 325 V HA 0.437 4.566 4.120 0.015 0.000 0.305 325 V C 0.562 176.666 176.094 0.017 0.000 1.065 325 V CA -0.680 61.664 62.300 0.073 0.000 1.116 325 V CB -0.313 31.599 31.823 0.148 0.000 0.968 325 V HN 0.671 nan 8.190 nan 0.000 0.487 326 A N 0.000 122.814 122.820 -0.010 0.000 2.254 326 A HA 0.000 4.329 4.320 0.015 0.000 0.244 326 A CA 0.000 51.995 52.037 -0.070 0.000 0.836 326 A CB 0.000 18.903 19.000 -0.162 0.000 0.831 326 A HN 0.000 nan 8.150 nan 0.000 0.486