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 3iuc_1_C DATA FIRST_RESID 19 DATA SEQUENCE NLYFQSMDVG TVVGIDLGTT YSCVGVFKNG RVEIIANDQG NRITPSYVAF DATA SEQUENCE TPEGERLIGD AAKNQLTSNP ENTVFDAKRL IGRTWNDPSV QQDIKFLPFK DATA SEQUENCE VVEKKTKPYI QVDIGGGQTK TFAPEEISAM VLTKMKETAE AYLGKKVTHA DATA SEQUENCE VVTVPAYFND AQRQATKDAG TIAGLNVMRI INEPTAAAIA YGLDKXXGEK DATA SEQUENCE NILVFDLGGG TFDVSLLTID NGVFEVVATN GDTHLGGEDF DQRVMEHFIK DATA SEQUENCE LYKKKTGKDV RKDNRAVQKL RREVEKAKRA LSSQHQARIE IESFYEGEDF DATA SEQUENCE SETLTRAKFE ELNMDLFRST MKPVQKVLED SDLKKSDIDE IVLVGGSTRI DATA SEQUENCE PKIQQLVKEF FNGKEPSRGI NPDEAVAYGA AVQAGVLSGD 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 19 N HA 0.000 nan 4.740 nan 0.000 0.220 19 N C 0.000 175.556 175.510 0.077 0.000 1.280 19 N CA 0.000 53.092 53.050 0.070 0.000 0.885 19 N CB 0.000 38.523 38.487 0.060 0.000 1.341 20 L N 1.503 122.790 121.223 0.105 0.000 2.309 20 L HA 0.433 4.775 4.340 0.004 0.000 0.282 20 L C -0.594 176.344 176.870 0.114 0.000 1.036 20 L CA -0.495 54.381 54.840 0.059 0.000 0.806 20 L CB 0.817 42.884 42.059 0.013 0.000 1.220 20 L HN 0.326 nan 8.230 nan 0.000 0.429 21 Y N 3.164 123.387 120.300 -0.128 0.000 2.328 21 Y HA 0.571 5.123 4.550 0.004 0.000 0.337 21 Y C -1.147 174.618 175.900 -0.225 0.000 1.008 21 Y CA -0.619 57.422 58.100 -0.098 0.000 1.129 21 Y CB 0.752 39.118 38.460 -0.157 0.000 1.185 21 Y HN 0.355 nan 8.280 nan 0.000 0.476 22 F N 5.386 124.851 119.950 -0.808 0.000 2.402 22 F HA 0.300 4.830 4.527 0.004 0.000 0.355 22 F C 0.032 175.365 175.800 -0.780 0.000 1.123 22 F CA -0.910 56.758 58.000 -0.552 0.000 1.021 22 F CB 1.268 40.082 39.000 -0.309 0.000 1.160 22 F HN 0.548 nan 8.300 nan 0.000 0.451 23 Q N 1.568 121.227 119.800 -0.235 0.000 2.454 23 Q HA 0.527 4.870 4.340 0.004 0.000 0.247 23 Q C -0.145 175.848 176.000 -0.011 0.000 1.028 23 Q CA -0.429 55.365 55.803 -0.014 0.000 0.910 23 Q CB 1.201 30.032 28.738 0.154 0.000 1.276 23 Q HN 0.664 nan 8.270 nan 0.000 0.489 24 S N 1.131 116.842 115.700 0.019 0.000 2.837 24 S HA 0.370 4.842 4.470 0.004 0.000 0.314 24 S C 0.821 175.439 174.600 0.029 0.000 1.098 24 S CA -0.954 57.255 58.200 0.015 0.000 0.903 24 S CB 0.650 63.853 63.200 0.005 0.000 1.310 24 S HN 0.783 nan 8.310 nan 0.000 0.581 25 M N 0.695 120.307 119.600 0.021 0.000 2.288 25 M HA 0.015 4.498 4.480 0.004 0.000 0.266 25 M C 0.623 176.938 176.300 0.025 0.000 1.072 25 M CA 1.142 56.454 55.300 0.019 0.000 1.132 25 M CB -0.364 32.242 32.600 0.011 0.000 1.386 25 M HN 0.629 nan 8.290 nan 0.000 0.432 26 D N -0.512 119.906 120.400 0.030 0.000 2.216 26 D HA 0.058 4.700 4.640 0.004 0.000 0.208 26 D C 0.260 176.593 176.300 0.054 0.000 0.960 26 D CA 0.757 54.779 54.000 0.036 0.000 0.861 26 D CB 0.488 41.308 40.800 0.033 0.000 0.985 26 D HN 0.097 nan 8.370 nan 0.000 0.493 27 V N 1.079 121.036 119.914 0.073 0.000 2.384 27 V HA 0.614 4.736 4.120 0.004 0.000 0.287 27 V C 0.865 177.045 176.094 0.143 0.000 1.020 27 V CA -0.867 61.502 62.300 0.114 0.000 0.850 27 V CB 1.403 33.313 31.823 0.146 0.000 0.987 27 V HN 0.024 nan 8.190 nan 0.000 0.436 28 G N 2.627 111.507 108.800 0.134 0.000 2.525 28 G HA2 0.421 4.384 3.960 0.004 0.000 0.287 28 G HA3 0.421 4.384 3.960 0.004 0.000 0.287 28 G C 0.199 175.200 174.900 0.168 0.000 1.350 28 G CA -0.182 44.995 45.100 0.129 0.000 1.039 28 G HN 0.619 nan 8.290 nan 0.000 0.513 29 T N -1.622 113.005 114.554 0.122 0.000 2.667 29 T HA 0.251 4.603 4.350 0.004 0.000 0.305 29 T C 0.453 175.105 174.700 -0.080 0.000 1.022 29 T CA -0.382 61.772 62.100 0.090 0.000 0.995 29 T CB 0.389 69.308 68.868 0.084 0.000 1.026 29 T HN 0.221 nan 8.240 nan 0.000 0.527 30 V N 3.282 123.093 119.914 -0.173 0.000 2.530 30 V HA 0.305 4.427 4.120 0.004 0.000 0.282 30 V C 0.482 176.529 176.094 -0.078 0.000 1.048 30 V CA -0.465 61.711 62.300 -0.208 0.000 0.997 30 V CB 0.674 32.350 31.823 -0.244 0.000 0.987 30 V HN 0.706 nan 8.190 nan 0.000 0.477 31 V N 2.603 122.482 119.914 -0.058 0.000 2.644 31 V HA 0.911 5.033 4.120 0.004 0.000 0.295 31 V C 0.593 176.664 176.094 -0.038 0.000 1.053 31 V CA -0.336 61.944 62.300 -0.033 0.000 0.987 31 V CB 1.295 33.106 31.823 -0.021 0.000 1.006 31 V HN 0.875 nan 8.190 nan 0.000 0.472 32 G N 3.396 112.174 108.800 -0.036 0.000 2.343 32 G HA2 0.692 4.654 3.960 0.004 0.000 0.319 32 G HA3 0.692 4.654 3.960 0.004 0.000 0.319 32 G C -0.887 173.993 174.900 -0.034 0.000 1.126 32 G CA -0.705 44.373 45.100 -0.038 0.000 0.889 32 G HN 0.796 nan 8.290 nan 0.000 0.457 33 I N 1.614 122.164 120.570 -0.032 0.000 2.466 33 I HA 0.197 4.369 4.170 0.004 0.000 0.289 33 I C -1.159 174.941 176.117 -0.029 0.000 1.026 33 I CA -0.832 60.452 61.300 -0.027 0.000 1.078 33 I CB 2.529 40.515 38.000 -0.022 0.000 1.249 33 I HN 0.364 nan 8.210 nan 0.000 0.429 34 D N 7.014 127.401 120.400 -0.021 0.000 2.411 34 D HA 0.207 4.849 4.640 0.004 0.000 0.225 34 D C -0.886 175.407 176.300 -0.011 0.000 1.156 34 D CA -0.378 53.608 54.000 -0.022 0.000 0.874 34 D CB 1.023 41.818 40.800 -0.008 0.000 1.034 34 D HN 0.241 nan 8.370 nan 0.000 0.502 35 L N 4.797 126.004 121.223 -0.027 0.000 2.328 35 L HA 0.603 4.946 4.340 0.004 0.000 0.280 35 L C 0.271 177.131 176.870 -0.017 0.000 1.111 35 L CA -0.150 54.683 54.840 -0.012 0.000 0.909 35 L CB 0.554 42.605 42.059 -0.013 0.000 1.277 35 L HN 0.370 nan 8.230 nan 0.000 0.433 36 G N 2.098 110.908 108.800 0.016 0.000 2.491 36 G HA2 0.381 4.343 3.960 0.004 0.000 0.327 36 G HA3 0.381 4.343 3.960 0.004 0.000 0.327 36 G C 0.455 175.375 174.900 0.032 0.000 1.189 36 G CA 0.018 45.131 45.100 0.021 0.000 0.956 36 G HN 0.501 nan 8.290 nan 0.000 0.491 37 T N -0.317 114.256 114.554 0.031 0.000 2.674 37 T HA -0.134 4.218 4.350 0.004 0.000 0.265 37 T C 2.609 177.321 174.700 0.020 0.000 1.039 37 T CA 2.442 64.561 62.100 0.032 0.000 1.150 37 T CB -0.255 68.633 68.868 0.034 0.000 0.864 37 T HN 0.728 nan 8.240 nan 0.000 0.427 38 T N -2.043 112.521 114.554 0.017 0.000 2.990 38 T HA 0.292 4.644 4.350 0.004 0.000 0.249 38 T C 0.150 174.717 174.700 -0.222 0.000 1.039 38 T CA -0.286 61.768 62.100 -0.077 0.000 1.036 38 T CB 0.023 68.826 68.868 -0.108 0.000 0.994 38 T HN 0.327 nan 8.240 nan 0.000 0.489 39 Y N 0.358 120.706 120.300 0.080 0.000 2.609 39 Y HA 0.702 5.255 4.550 0.004 0.000 0.342 39 Y C -0.153 175.767 175.900 0.033 0.000 1.058 39 Y CA -1.174 56.963 58.100 0.061 0.000 1.055 39 Y CB 2.516 40.996 38.460 0.035 0.000 1.292 39 Y HN -0.010 nan 8.280 nan 0.000 0.476 40 S N 0.322 116.153 115.700 0.219 0.000 2.599 40 S HA 0.703 5.175 4.470 0.004 0.000 0.294 40 S C -1.701 172.943 174.600 0.072 0.000 1.094 40 S CA -0.661 57.603 58.200 0.107 0.000 0.931 40 S CB 1.997 65.237 63.200 0.067 0.000 1.093 40 S HN 0.715 nan 8.310 nan 0.000 0.488 41 C N 2.083 121.400 119.300 0.029 0.000 2.782 41 C HA 0.822 5.284 4.460 0.004 0.000 0.328 41 C C -0.954 174.026 174.990 -0.016 0.000 1.145 41 C CA -0.282 58.735 59.018 -0.001 0.000 1.358 41 C CB 0.506 28.240 27.740 -0.010 0.000 1.841 41 C HN 0.755 nan 8.230 nan 0.000 0.477 42 V N 5.676 125.569 119.914 -0.035 0.000 2.604 42 V HA 0.999 5.121 4.120 0.004 0.000 0.305 42 V C 0.165 176.213 176.094 -0.077 0.000 1.043 42 V CA 0.885 63.158 62.300 -0.045 0.000 0.888 42 V CB 1.768 33.569 31.823 -0.037 0.000 0.995 42 V HN 1.332 nan 8.190 nan 0.000 0.429 43 G N 3.293 112.047 108.800 -0.076 0.000 2.725 43 G HA2 0.741 4.704 3.960 0.004 0.000 0.288 43 G HA3 0.741 4.704 3.960 0.004 0.000 0.288 43 G C -1.756 173.092 174.900 -0.085 0.000 1.399 43 G CA -0.263 44.771 45.100 -0.109 0.000 0.859 43 G HN 1.354 nan 8.290 nan 0.000 0.479 44 V N -0.450 119.407 119.914 -0.096 0.000 3.048 44 V HA 0.703 4.825 4.120 0.004 0.000 0.303 44 V C -1.820 174.260 176.094 -0.022 0.000 1.214 44 V CA -1.028 61.256 62.300 -0.025 0.000 0.984 44 V CB 1.992 33.826 31.823 0.018 0.000 1.054 44 V HN 0.757 nan 8.190 nan 0.000 0.430 45 F N 5.623 125.514 119.950 -0.099 0.000 2.390 45 F HA 0.758 5.287 4.527 0.004 0.000 0.361 45 F C 0.071 175.846 175.800 -0.041 0.000 1.124 45 F CA 0.129 58.070 58.000 -0.098 0.000 1.149 45 F CB 0.681 39.617 39.000 -0.107 0.000 1.160 45 F HN 0.501 nan 8.300 nan 0.000 0.501 46 K N 3.820 124.080 120.400 -0.234 0.000 2.501 46 K HA 0.369 4.692 4.320 0.004 0.000 0.252 46 K C -0.432 176.055 176.600 -0.188 0.000 0.934 46 K CA -0.695 55.539 56.287 -0.089 0.000 0.797 46 K CB 1.081 33.583 32.500 0.003 0.000 1.270 46 K HN 0.492 nan 8.250 nan 0.000 0.431 47 N N 2.378 121.028 118.700 -0.084 0.000 2.721 47 N HA -0.219 4.524 4.740 0.004 0.000 0.249 47 N C 0.594 176.020 175.510 -0.141 0.000 1.072 47 N CA 1.724 54.728 53.050 -0.078 0.000 0.710 47 N CB -1.434 37.012 38.487 -0.067 0.000 0.993 47 N HN 1.012 nan 8.380 nan 0.000 0.547 48 G N -3.164 105.526 108.800 -0.184 0.000 2.284 48 G HA2 -0.245 3.718 3.960 0.004 0.000 0.261 48 G HA3 -0.245 3.718 3.960 0.004 0.000 0.261 48 G C 0.311 174.867 174.900 -0.573 0.000 0.997 48 G CA 1.522 46.513 45.100 -0.182 0.000 0.621 48 G HN 1.034 nan 8.290 nan 0.000 0.534 49 R N -0.229 119.854 120.500 -0.695 0.000 2.787 49 R HA 0.878 5.221 4.340 0.004 0.000 0.271 49 R C 0.139 175.911 176.300 -0.880 0.000 0.993 49 R CA 0.083 55.805 56.100 -0.629 0.000 0.993 49 R CB 1.209 31.347 30.300 -0.270 0.000 1.155 49 R HN 0.956 nan 8.270 nan 0.000 0.486 50 V N 2.730 122.266 119.914 -0.630 0.000 2.555 50 V HA 0.229 4.351 4.120 0.004 0.000 0.286 50 V C -0.248 175.656 176.094 -0.316 0.000 1.044 50 V CA -0.121 61.869 62.300 -0.516 0.000 1.026 50 V CB 1.444 32.723 31.823 -0.907 0.000 0.981 50 V HN 0.855 nan 8.190 nan 0.000 0.480 51 E N 5.282 125.332 120.200 -0.250 0.000 2.145 51 E HA 0.377 4.730 4.350 0.004 0.000 0.262 51 E C -0.858 175.591 176.600 -0.251 0.000 0.883 51 E CA -0.665 55.609 56.400 -0.210 0.000 0.748 51 E CB 2.002 31.599 29.700 -0.172 0.000 1.140 51 E HN 0.358 nan 8.360 nan 0.000 0.417 52 I N 4.392 124.846 120.570 -0.193 0.000 2.337 52 I HA 0.230 4.402 4.170 0.004 0.000 0.291 52 I C 0.709 176.680 176.117 -0.243 0.000 1.046 52 I CA -0.435 60.763 61.300 -0.170 0.000 1.324 52 I CB 0.070 38.022 38.000 -0.081 0.000 1.409 52 I HN 0.388 nan 8.210 nan 0.000 0.494 53 I N 5.677 126.075 120.570 -0.287 0.000 2.416 53 I HA 0.242 4.414 4.170 0.004 0.000 0.288 53 I C 0.896 176.901 176.117 -0.187 0.000 1.051 53 I CA -0.311 60.768 61.300 -0.369 0.000 1.375 53 I CB 1.090 38.865 38.000 -0.376 0.000 1.407 53 I HN 0.601 nan 8.210 nan 0.000 0.516 54 A N 5.907 128.637 122.820 -0.150 0.000 2.371 54 A HA 0.354 4.676 4.320 0.004 0.000 0.257 54 A C 0.074 177.636 177.584 -0.036 0.000 1.089 54 A CA -0.592 51.402 52.037 -0.071 0.000 0.794 54 A CB 0.261 19.234 19.000 -0.045 0.000 1.029 54 A HN 0.849 nan 8.150 nan 0.000 0.488 55 N N 0.526 119.213 118.700 -0.022 0.000 2.405 55 N HA 0.111 4.854 4.740 0.004 0.000 0.269 55 N C 0.489 176.002 175.510 0.004 0.000 1.249 55 N CA 0.006 53.053 53.050 -0.005 0.000 0.974 55 N CB 0.172 38.658 38.487 -0.002 0.000 1.204 55 N HN 0.587 nan 8.380 nan 0.000 0.565 56 D N -1.282 119.123 120.400 0.008 0.000 2.271 56 D HA -0.230 4.412 4.640 0.004 0.000 0.207 56 D C 0.751 177.053 176.300 0.003 0.000 0.983 56 D CA 1.404 55.409 54.000 0.009 0.000 0.878 56 D CB -0.294 40.510 40.800 0.007 0.000 0.920 56 D HN 0.584 nan 8.370 nan 0.000 0.479 57 Q N -0.364 119.435 119.800 -0.001 0.000 2.403 57 Q HA 0.193 4.535 4.340 0.004 0.000 0.203 57 Q C 1.496 177.492 176.000 -0.008 0.000 0.932 57 Q CA 0.769 56.569 55.803 -0.006 0.000 0.945 57 Q CB 0.434 29.167 28.738 -0.008 0.000 1.045 57 Q HN 0.575 nan 8.270 nan 0.000 0.511 58 G N 1.864 110.660 108.800 -0.007 0.000 2.143 58 G HA2 -0.197 3.766 3.960 0.004 0.000 0.249 58 G HA3 -0.197 3.766 3.960 0.004 0.000 0.249 58 G C -0.153 174.734 174.900 -0.022 0.000 0.981 58 G CA -0.101 44.992 45.100 -0.011 0.000 0.665 58 G HN 0.260 nan 8.290 nan 0.000 0.528 59 N N -0.134 118.551 118.700 -0.024 0.000 2.421 59 N HA 0.438 5.180 4.740 0.004 0.000 0.285 59 N C 1.248 176.731 175.510 -0.046 0.000 1.027 59 N CA -0.572 52.456 53.050 -0.036 0.000 0.918 59 N CB 1.151 39.622 38.487 -0.028 0.000 1.152 59 N HN 0.297 nan 8.380 nan 0.000 0.485 60 R N 0.729 121.191 120.500 -0.064 0.000 2.240 60 R HA 0.188 4.530 4.340 0.004 0.000 0.203 60 R C 0.701 176.957 176.300 -0.073 0.000 1.011 60 R CA 0.670 56.726 56.100 -0.073 0.000 1.007 60 R CB -0.078 30.176 30.300 -0.077 0.000 0.911 60 R HN 0.616 nan 8.270 nan 0.000 0.468 61 I N -2.646 117.870 120.570 -0.090 0.000 2.646 61 I HA 0.471 4.644 4.170 0.004 0.000 0.299 61 I C -0.925 175.202 176.117 0.017 0.000 1.036 61 I CA -0.799 60.457 61.300 -0.073 0.000 1.074 61 I CB 2.568 40.446 38.000 -0.204 0.000 1.258 61 I HN -0.303 nan 8.210 nan 0.000 0.430 62 T N 4.894 119.525 114.554 0.128 0.000 2.812 62 T HA 0.449 4.801 4.350 0.004 0.000 0.282 62 T C -2.646 172.226 174.700 0.286 0.000 0.990 62 T CA -1.168 61.034 62.100 0.170 0.000 0.960 62 T CB 1.698 70.615 68.868 0.082 0.000 0.948 62 T HN 0.465 nan 8.240 nan 0.000 0.438 63 P HA 0.090 nan 4.420 nan 0.000 0.262 63 P C -0.325 177.085 177.300 0.182 0.000 1.182 63 P CA -0.007 63.120 63.100 0.045 0.000 0.761 63 P CB 0.294 31.901 31.700 -0.155 0.000 0.795 64 S N 2.790 118.611 115.700 0.201 0.000 4.120 64 S HA 0.228 4.701 4.470 0.004 0.000 0.196 64 S C -0.583 174.054 174.600 0.060 0.000 1.447 64 S CA 0.077 58.341 58.200 0.106 0.000 0.939 64 S CB -1.122 62.096 63.200 0.029 0.000 1.496 64 S HN 0.307 nan 8.310 nan 0.000 0.460 65 Y N -0.093 120.176 120.300 -0.051 0.000 2.442 65 Y HA 0.555 5.108 4.550 0.004 0.000 0.344 65 Y C -0.144 175.692 175.900 -0.106 0.000 0.976 65 Y CA -0.982 57.092 58.100 -0.043 0.000 1.040 65 Y CB 1.553 39.984 38.460 -0.049 0.000 1.228 65 Y HN 0.030 nan 8.280 nan 0.000 0.451 66 V N 2.896 122.785 119.914 -0.043 0.000 2.588 66 V HA 0.890 5.013 4.120 0.004 0.000 0.304 66 V C -0.658 175.278 176.094 -0.263 0.000 1.042 66 V CA -0.783 61.383 62.300 -0.223 0.000 0.877 66 V CB 1.599 33.222 31.823 -0.334 0.000 0.996 66 V HN 0.852 nan 8.190 nan 0.000 0.425 67 A N 4.389 126.992 122.820 -0.362 0.000 2.386 67 A HA 0.929 5.251 4.320 0.004 0.000 0.311 67 A C -1.339 175.922 177.584 -0.538 0.000 1.068 67 A CA -0.413 51.452 52.037 -0.288 0.000 0.743 67 A CB 1.155 20.113 19.000 -0.070 0.000 1.258 67 A HN 0.642 nan 8.150 nan 0.000 0.429 68 F N 1.820 121.770 119.950 -0.000 0.000 2.347 68 F HA 0.385 4.915 4.527 0.004 0.000 0.366 68 F C 1.262 177.082 175.800 0.033 0.000 1.107 68 F CA -0.262 57.747 58.000 0.015 0.000 1.058 68 F CB 1.895 40.912 39.000 0.028 0.000 1.236 68 F HN 0.638 nan 8.300 nan 0.000 0.456 69 T N 0.581 115.222 114.554 0.145 0.000 2.860 69 T HA 0.204 4.557 4.350 0.004 0.000 0.299 69 T C -1.686 173.086 174.700 0.120 0.000 1.045 69 T CA -1.522 60.642 62.100 0.107 0.000 1.071 69 T CB 1.206 70.111 68.868 0.062 0.000 0.985 69 T HN 0.221 nan 8.240 nan 0.000 0.537 70 P HA -0.075 nan 4.420 nan 0.000 0.214 70 P C 1.619 178.961 177.300 0.069 0.000 1.169 70 P CA 2.129 65.274 63.100 0.075 0.000 0.908 70 P CB -0.477 31.257 31.700 0.057 0.000 0.791 71 E N -0.725 119.511 120.200 0.060 0.000 2.533 71 E HA 0.151 4.503 4.350 0.004 0.000 0.203 71 E C 1.486 178.122 176.600 0.060 0.000 1.101 71 E CA 1.017 57.447 56.400 0.051 0.000 0.894 71 E CB -1.785 27.939 29.700 0.040 0.000 0.843 71 E HN 0.400 nan 8.360 nan 0.000 0.552 72 G N -0.315 108.535 108.800 0.083 0.000 2.176 72 G HA2 -0.290 3.672 3.960 0.004 0.000 0.253 72 G HA3 -0.290 3.672 3.960 0.004 0.000 0.253 72 G C 0.270 175.233 174.900 0.105 0.000 0.979 72 G CA 0.308 45.467 45.100 0.098 0.000 0.641 72 G HN 0.638 nan 8.290 nan 0.000 0.530 73 E N 0.596 120.844 120.200 0.079 0.000 2.316 73 E HA 0.417 4.769 4.350 0.004 0.000 0.275 73 E C 0.495 177.112 176.600 0.028 0.000 1.029 73 E CA -0.690 55.738 56.400 0.047 0.000 0.871 73 E CB 0.374 30.086 29.700 0.020 0.000 1.022 73 E HN 0.346 nan 8.360 nan 0.000 0.418 74 R N 5.074 125.567 120.500 -0.012 0.000 2.221 74 R HA 0.292 4.634 4.340 0.004 0.000 0.327 74 R C -0.803 175.382 176.300 -0.193 0.000 1.033 74 R CA -0.350 55.645 56.100 -0.174 0.000 0.887 74 R CB 0.349 30.590 30.300 -0.100 0.000 1.057 74 R HN 0.475 nan 8.270 nan 0.000 0.455 75 L N 6.267 127.333 121.223 -0.260 0.000 2.325 75 L HA 0.593 4.935 4.340 0.004 0.000 0.278 75 L C -0.259 176.502 176.870 -0.182 0.000 1.023 75 L CA -0.877 53.863 54.840 -0.167 0.000 0.811 75 L CB 1.766 43.757 42.059 -0.114 0.000 1.249 75 L HN 0.528 nan 8.230 nan 0.000 0.431 76 I N 0.714 121.217 120.570 -0.111 0.000 2.730 76 I HA 0.720 4.892 4.170 0.004 0.000 0.298 76 I C 0.639 176.735 176.117 -0.035 0.000 1.089 76 I CA -0.592 60.659 61.300 -0.081 0.000 1.041 76 I CB 1.856 39.809 38.000 -0.077 0.000 1.235 76 I HN 0.807 nan 8.210 nan 0.000 0.423 77 G N 4.041 112.842 108.800 0.002 0.000 2.514 77 G HA2 -0.332 3.630 3.960 0.004 0.000 0.265 77 G HA3 -0.332 3.630 3.960 0.004 0.000 0.265 77 G C 0.308 175.189 174.900 -0.032 0.000 1.150 77 G CA 0.852 45.960 45.100 0.013 0.000 0.959 77 G HN 0.783 nan 8.290 nan 0.000 0.556 78 D N 0.480 120.859 120.400 -0.036 0.000 2.178 78 D HA 0.230 4.872 4.640 0.004 0.000 0.201 78 D C 2.715 178.964 176.300 -0.085 0.000 0.980 78 D CA 2.516 56.474 54.000 -0.069 0.000 0.842 78 D CB -0.424 40.355 40.800 -0.035 0.000 0.948 78 D HN 0.875 nan 8.370 nan 0.000 0.472 79 A N 0.105 122.890 122.820 -0.058 0.000 2.014 79 A HA 0.144 4.467 4.320 0.004 0.000 0.218 79 A C 2.239 179.788 177.584 -0.058 0.000 1.163 79 A CA 1.529 53.534 52.037 -0.054 0.000 0.652 79 A CB -0.665 18.310 19.000 -0.041 0.000 0.808 79 A HN 0.291 nan 8.150 nan 0.000 0.449 80 A N -0.101 122.685 122.820 -0.057 0.000 1.873 80 A HA -0.133 4.189 4.320 0.004 0.000 0.215 80 A C 2.153 179.718 177.584 -0.032 0.000 1.186 80 A CA 1.762 53.784 52.037 -0.026 0.000 0.616 80 A CB -0.432 18.581 19.000 0.021 0.000 0.823 80 A HN 0.416 nan 8.150 nan 0.000 0.442 81 K N -0.427 119.857 120.400 -0.193 0.000 2.147 81 K HA -0.145 4.178 4.320 0.004 0.000 0.205 81 K C 1.361 177.821 176.600 -0.234 0.000 1.049 81 K CA 1.228 57.248 56.287 -0.445 0.000 0.936 81 K CB -0.215 31.777 32.500 -0.846 0.000 0.722 81 K HN 0.356 nan 8.250 nan 0.000 0.446 82 N N 0.964 119.575 118.700 -0.147 0.000 2.443 82 N HA -0.154 4.589 4.740 0.004 0.000 0.184 82 N C 0.957 176.435 175.510 -0.054 0.000 1.037 82 N CA 0.804 53.799 53.050 -0.091 0.000 0.896 82 N CB 0.185 38.633 38.487 -0.064 0.000 0.959 82 N HN 0.327 nan 8.380 nan 0.000 0.442 83 Q N 0.508 120.287 119.800 -0.036 0.000 2.158 83 Q HA 0.080 4.422 4.340 0.004 0.000 0.306 83 Q C 0.423 176.445 176.000 0.037 0.000 0.878 83 Q CA -0.187 55.616 55.803 0.001 0.000 1.136 83 Q CB 0.018 28.759 28.738 0.004 0.000 1.253 83 Q HN 0.152 nan 8.270 nan 0.000 0.441 84 L N -0.252 120.992 121.223 0.036 0.000 2.416 84 L HA 0.202 4.545 4.340 0.004 0.000 0.216 84 L C 1.430 178.360 176.870 0.099 0.000 1.098 84 L CA 1.554 56.452 54.840 0.096 0.000 0.840 84 L CB 0.183 42.285 42.059 0.072 0.000 0.981 84 L HN 0.086 nan 8.230 nan 0.000 0.462 85 T N -1.526 113.063 114.554 0.059 0.000 2.976 85 T HA -0.049 4.304 4.350 0.004 0.000 0.257 85 T C 1.906 176.642 174.700 0.061 0.000 1.051 85 T CA 1.154 63.288 62.100 0.057 0.000 1.141 85 T CB -0.069 68.818 68.868 0.031 0.000 0.881 85 T HN 0.546 nan 8.240 nan 0.000 0.461 86 S N 1.471 117.202 115.700 0.052 0.000 2.453 86 S HA 0.028 4.500 4.470 0.004 0.000 0.231 86 S C 1.098 175.738 174.600 0.067 0.000 1.005 86 S CA 0.677 58.907 58.200 0.050 0.000 0.949 86 S CB -0.190 63.032 63.200 0.037 0.000 0.774 86 S HN 0.308 nan 8.310 nan 0.000 0.510 87 N N 1.451 120.203 118.700 0.087 0.000 2.672 87 N HA 0.381 5.123 4.740 0.004 0.000 0.295 87 N C -2.248 173.353 175.510 0.150 0.000 1.924 87 N CA -2.137 50.978 53.050 0.109 0.000 0.851 87 N CB 1.288 39.836 38.487 0.101 0.000 1.281 87 N HN 0.103 nan 8.380 nan 0.000 0.494 88 P HA -0.094 nan 4.420 nan 0.000 0.216 88 P C 0.710 178.151 177.300 0.235 0.000 1.153 88 P CA 1.235 64.457 63.100 0.204 0.000 0.848 88 P CB 0.552 32.350 31.700 0.163 0.000 0.787 89 E N -0.665 119.648 120.200 0.187 0.000 2.208 89 E HA -0.058 4.294 4.350 0.004 0.000 0.193 89 E C 0.905 177.645 176.600 0.235 0.000 0.988 89 E CA 0.611 57.131 56.400 0.199 0.000 0.828 89 E CB -0.246 29.539 29.700 0.141 0.000 0.763 89 E HN 0.300 nan 8.360 nan 0.000 0.478 90 N N 0.262 119.089 118.700 0.213 0.000 2.235 90 N HA 0.045 4.787 4.740 0.004 0.000 0.231 90 N C -0.815 174.829 175.510 0.223 0.000 1.177 90 N CA 0.213 53.399 53.050 0.227 0.000 0.874 90 N CB 1.447 40.068 38.487 0.224 0.000 1.097 90 N HN -0.109 nan 8.380 nan 0.000 0.518 91 T N 1.121 115.798 114.554 0.207 0.000 2.756 91 T HA 0.390 4.742 4.350 0.004 0.000 0.290 91 T C 0.297 175.053 174.700 0.093 0.000 0.985 91 T CA -0.372 61.844 62.100 0.192 0.000 0.955 91 T CB 2.049 71.096 68.868 0.297 0.000 0.930 91 T HN -0.250 nan 8.240 nan 0.000 0.451 92 V N 5.631 125.438 119.914 -0.178 0.000 2.472 92 V HA 0.802 4.924 4.120 0.004 0.000 0.290 92 V C -0.358 175.491 176.094 -0.407 0.000 1.037 92 V CA -0.752 61.113 62.300 -0.725 0.000 0.908 92 V CB 0.478 31.875 31.823 -0.711 0.000 0.985 92 V HN 0.889 nan 8.190 nan 0.000 0.454 93 F N 0.226 119.891 119.950 -0.475 0.000 2.789 93 F HA 0.706 5.235 4.527 0.004 0.000 0.319 93 F C -0.006 175.702 175.800 -0.152 0.000 1.168 93 F CA -1.337 56.349 58.000 -0.524 0.000 0.934 93 F CB 0.907 39.295 39.000 -1.021 0.000 1.375 93 F HN 0.395 nan 8.300 nan 0.000 0.480 94 D N -0.257 120.203 120.400 0.100 0.000 2.911 94 D HA -0.200 4.442 4.640 0.004 0.000 0.227 94 D C 1.299 177.631 176.300 0.053 0.000 1.164 94 D CA 1.104 55.174 54.000 0.117 0.000 0.782 94 D CB -1.151 39.777 40.800 0.214 0.000 1.094 94 D HN 0.936 nan 8.370 nan 0.000 0.425 95 A N 0.055 122.872 122.820 -0.006 0.000 1.972 95 A HA -0.217 4.105 4.320 0.004 0.000 0.219 95 A C 2.048 179.652 177.584 0.033 0.000 1.169 95 A CA 2.013 54.046 52.037 -0.007 0.000 0.635 95 A CB -0.260 18.704 19.000 -0.060 0.000 0.810 95 A HN 0.331 nan 8.150 nan 0.000 0.446 96 K N -0.261 120.175 120.400 0.059 0.000 2.211 96 K HA -0.135 4.187 4.320 0.004 0.000 0.204 96 K C 2.087 178.777 176.600 0.151 0.000 1.047 96 K CA 1.174 57.539 56.287 0.130 0.000 0.935 96 K CB -0.134 32.443 32.500 0.130 0.000 0.728 96 K HN 0.464 nan 8.250 nan 0.000 0.452 97 R N -0.095 120.464 120.500 0.099 0.000 2.148 97 R HA -0.063 4.280 4.340 0.004 0.000 0.227 97 R C 1.772 178.100 176.300 0.046 0.000 1.103 97 R CA 0.947 57.097 56.100 0.084 0.000 0.983 97 R CB -0.006 30.334 30.300 0.067 0.000 0.874 97 R HN 0.258 nan 8.270 nan 0.000 0.451 98 L N 0.029 121.267 121.223 0.025 0.000 2.638 98 L HA 0.252 4.595 4.340 0.004 0.000 0.232 98 L C 0.989 177.828 176.870 -0.052 0.000 1.099 98 L CA -0.374 54.459 54.840 -0.012 0.000 0.883 98 L CB 0.390 42.453 42.059 0.007 0.000 1.136 98 L HN 0.077 nan 8.230 nan 0.000 0.492 99 I N 1.300 121.838 120.570 -0.054 0.000 2.618 99 I HA 0.124 4.296 4.170 0.004 0.000 0.284 99 I C 1.321 177.330 176.117 -0.180 0.000 1.146 99 I CA 0.888 62.135 61.300 -0.088 0.000 1.425 99 I CB 0.609 38.595 38.000 -0.024 0.000 1.383 99 I HN 0.371 nan 8.210 nan 0.000 0.562 100 G N 5.883 114.596 108.800 -0.144 0.000 2.179 100 G HA2 -0.294 3.669 3.960 0.004 0.000 0.257 100 G HA3 -0.294 3.669 3.960 0.004 0.000 0.257 100 G C 0.265 175.083 174.900 -0.136 0.000 1.010 100 G CA 0.045 45.054 45.100 -0.150 0.000 0.736 100 G HN 0.670 nan 8.290 nan 0.000 0.513 101 R N 0.154 120.591 120.500 -0.104 0.000 2.668 101 R HA 0.617 4.960 4.340 0.004 0.000 0.279 101 R C 0.902 177.194 176.300 -0.013 0.000 0.976 101 R CA -0.020 56.037 56.100 -0.071 0.000 0.978 101 R CB 1.062 31.316 30.300 -0.077 0.000 1.133 101 R HN 0.332 nan 8.270 nan 0.000 0.484 102 T N -1.890 112.670 114.554 0.010 0.000 2.868 102 T HA -0.011 4.342 4.350 0.004 0.000 0.292 102 T C 1.108 175.874 174.700 0.110 0.000 1.028 102 T CA -0.739 61.407 62.100 0.076 0.000 1.059 102 T CB 0.893 69.805 68.868 0.073 0.000 0.991 102 T HN 0.743 nan 8.240 nan 0.000 0.531 103 W N 2.017 123.319 121.300 0.003 0.000 2.342 103 W HA -0.180 4.483 4.660 0.004 0.000 0.297 103 W C 1.145 177.660 176.519 -0.006 0.000 1.213 103 W CA 1.490 58.838 57.345 0.004 0.000 1.251 103 W CB -0.458 29.012 29.460 0.016 0.000 1.136 103 W HN 0.683 nan 8.180 nan 0.000 0.526 104 N N 0.973 119.738 118.700 0.108 0.000 2.459 104 N HA -0.113 4.629 4.740 0.004 0.000 0.181 104 N C 0.130 175.601 175.510 -0.064 0.000 1.046 104 N CA 0.935 53.999 53.050 0.023 0.000 0.904 104 N CB -0.873 37.665 38.487 0.086 0.000 0.964 104 N HN 0.078 nan 8.380 nan 0.000 0.444 105 D N 1.838 122.196 120.400 -0.070 0.000 2.520 105 D HA -0.033 4.609 4.640 0.004 0.000 0.243 105 D C -1.516 174.712 176.300 -0.120 0.000 1.160 105 D CA -1.299 52.656 54.000 -0.076 0.000 0.877 105 D CB 1.314 42.075 40.800 -0.066 0.000 1.150 105 D HN 0.046 nan 8.370 nan 0.000 0.494 106 P HA -0.137 nan 4.420 nan 0.000 0.219 106 P C 1.451 178.697 177.300 -0.090 0.000 1.146 106 P CA 0.807 63.851 63.100 -0.092 0.000 0.808 106 P CB 0.205 31.871 31.700 -0.057 0.000 0.779 107 S N -0.925 114.737 115.700 -0.063 0.000 2.359 107 S HA -0.133 4.339 4.470 0.004 0.000 0.224 107 S C 1.874 176.438 174.600 -0.059 0.000 1.035 107 S CA 1.468 59.654 58.200 -0.023 0.000 1.018 107 S CB -1.036 62.166 63.200 0.003 0.000 0.876 107 S HN -0.123 nan 8.310 nan 0.000 0.448 108 V N 2.190 122.023 119.914 -0.134 0.000 2.295 108 V HA -0.131 3.991 4.120 0.004 0.000 0.246 108 V C 2.815 178.705 176.094 -0.340 0.000 1.049 108 V CA 1.690 63.855 62.300 -0.224 0.000 1.024 108 V CB -0.750 30.904 31.823 -0.282 0.000 0.648 108 V HN 0.461 nan 8.190 nan 0.000 0.447 109 Q N -0.366 119.209 119.800 -0.374 0.000 2.135 109 Q HA -0.260 4.083 4.340 0.004 0.000 0.204 109 Q C 2.219 178.032 176.000 -0.312 0.000 0.981 109 Q CA 1.850 57.416 55.803 -0.395 0.000 0.856 109 Q CB -0.359 28.197 28.738 -0.304 0.000 0.902 109 Q HN 0.650 nan 8.270 nan 0.000 0.425 110 Q N 0.828 120.496 119.800 -0.220 0.000 2.020 110 Q HA -0.104 4.238 4.340 0.004 0.000 0.198 110 Q C 1.550 177.373 176.000 -0.295 0.000 0.974 110 Q CA 1.427 57.109 55.803 -0.201 0.000 0.829 110 Q CB -0.144 28.572 28.738 -0.036 0.000 0.894 110 Q HN 0.266 nan 8.270 nan 0.000 0.433 111 D N 0.147 120.489 120.400 -0.096 0.000 2.123 111 D HA -0.163 4.480 4.640 0.004 0.000 0.196 111 D C 1.873 178.055 176.300 -0.197 0.000 0.992 111 D CA 1.639 55.655 54.000 0.026 0.000 0.833 111 D CB -0.327 40.527 40.800 0.090 0.000 0.954 111 D HN 0.581 nan 8.370 nan 0.000 0.455 112 I N -1.072 119.323 120.570 -0.293 0.000 2.454 112 I HA -0.173 3.999 4.170 0.004 0.000 0.254 112 I C 1.740 177.637 176.117 -0.366 0.000 1.156 112 I CA 1.041 62.162 61.300 -0.299 0.000 1.433 112 I CB -0.296 37.544 38.000 -0.268 0.000 1.082 112 I HN -0.219 nan 8.210 nan 0.000 0.432 113 K N 1.150 121.207 120.400 -0.573 0.000 2.211 113 K HA -0.123 4.200 4.320 0.004 0.000 0.204 113 K C 1.373 177.634 176.600 -0.565 0.000 1.047 113 K CA 1.573 57.444 56.287 -0.693 0.000 0.935 113 K CB -0.266 31.548 32.500 -1.145 0.000 0.728 113 K HN 0.482 nan 8.250 nan 0.000 0.452 114 F N 0.103 119.991 119.950 -0.104 0.000 2.706 114 F HA 0.238 4.767 4.527 0.004 0.000 0.308 114 F C 0.803 176.534 175.800 -0.115 0.000 1.095 114 F CA -0.504 57.452 58.000 -0.074 0.000 1.244 114 F CB -0.123 38.861 39.000 -0.025 0.000 1.063 114 F HN -0.237 nan 8.300 nan 0.000 0.582 115 L N 3.591 124.721 121.223 -0.156 0.000 2.349 115 L HA 0.227 4.570 4.340 0.004 0.000 0.275 115 L C -1.055 175.521 176.870 -0.490 0.000 1.115 115 L CA -1.391 53.141 54.840 -0.514 0.000 0.820 115 L CB 0.716 42.150 42.059 -1.042 0.000 1.135 115 L HN -0.161 nan 8.230 nan 0.000 0.445 116 P HA 0.004 nan 4.420 nan 0.000 0.245 116 P C -0.248 177.022 177.300 -0.049 0.000 1.206 116 P CA 0.358 63.408 63.100 -0.083 0.000 0.781 116 P CB 0.035 31.823 31.700 0.146 0.000 0.994 117 F N -0.790 119.144 119.950 -0.027 0.000 2.440 117 F HA 0.618 5.147 4.527 0.004 0.000 0.328 117 F C 0.437 176.236 175.800 -0.002 0.000 1.070 117 F CA -2.023 55.972 58.000 -0.009 0.000 1.011 117 F CB 0.603 39.583 39.000 -0.033 0.000 1.226 117 F HN -0.461 nan 8.300 nan 0.000 0.491 118 K N 1.207 121.750 120.400 0.239 0.000 2.322 118 K HA 0.487 4.810 4.320 0.004 0.000 0.283 118 K C -1.251 175.475 176.600 0.211 0.000 1.042 118 K CA -0.431 55.945 56.287 0.147 0.000 0.958 118 K CB 1.283 33.857 32.500 0.124 0.000 0.984 118 K HN 0.570 nan 8.250 nan 0.000 0.473 119 V N 5.156 125.163 119.914 0.155 0.000 2.357 119 V HA 0.148 4.270 4.120 0.004 0.000 0.281 119 V C -0.159 176.123 176.094 0.314 0.000 1.015 119 V CA -0.912 61.531 62.300 0.238 0.000 0.827 119 V CB 0.997 32.929 31.823 0.182 0.000 1.018 119 V HN 0.569 nan 8.190 nan 0.000 0.432 120 V N 1.561 121.620 119.914 0.243 0.000 2.973 120 V HA 0.653 4.775 4.120 0.004 0.000 0.314 120 V C 0.007 176.095 176.094 -0.009 0.000 1.066 120 V CA -0.701 61.658 62.300 0.098 0.000 1.021 120 V CB 1.873 33.697 31.823 0.001 0.000 1.076 120 V HN 0.870 nan 8.190 nan 0.000 0.462 121 E N 1.666 121.532 120.200 -0.558 0.000 2.200 121 E HA 0.409 4.762 4.350 0.004 0.000 0.283 121 E C -0.723 175.663 176.600 -0.357 0.000 1.015 121 E CA -0.530 55.422 56.400 -0.747 0.000 0.819 121 E CB 0.944 29.668 29.700 -1.627 0.000 1.081 121 E HN 0.730 nan 8.360 nan 0.000 0.397 122 K N 3.585 123.888 120.400 -0.163 0.000 2.397 122 K HA 0.208 4.531 4.320 0.004 0.000 0.253 122 K C -0.829 175.719 176.600 -0.087 0.000 0.932 122 K CA -0.785 55.356 56.287 -0.243 0.000 0.795 122 K CB 1.306 33.427 32.500 -0.632 0.000 1.159 122 K HN 0.482 nan 8.250 nan 0.000 0.424 123 K N 1.687 122.024 120.400 -0.104 0.000 3.156 123 K HA -0.247 4.075 4.320 0.004 0.000 0.266 123 K C -0.095 176.525 176.600 0.033 0.000 0.966 123 K CA 1.124 57.394 56.287 -0.029 0.000 0.719 123 K CB -1.987 30.512 32.500 -0.002 0.000 1.333 123 K HN 1.105 nan 8.250 nan 0.000 0.468 124 T N -4.660 109.891 114.554 -0.005 0.000 6.157 124 T HA -0.304 4.048 4.350 0.004 0.000 0.281 124 T C -0.029 174.786 174.700 0.191 0.000 2.039 124 T CA 1.919 64.054 62.100 0.058 0.000 3.312 124 T CB -1.153 67.757 68.868 0.069 0.000 1.589 124 T HN 0.514 nan 8.240 nan 0.000 1.129 125 K N 1.672 122.206 120.400 0.224 0.000 2.385 125 K HA 0.673 4.996 4.320 0.004 0.000 0.248 125 K C -2.853 174.003 176.600 0.426 0.000 0.955 125 K CA -2.532 53.933 56.287 0.297 0.000 0.816 125 K CB 2.049 34.690 32.500 0.235 0.000 1.250 125 K HN 0.027 nan 8.250 nan 0.000 0.434 126 P HA 0.102 nan 4.420 nan 0.000 0.276 126 P C -1.385 176.016 177.300 0.169 0.000 1.230 126 P CA 0.064 63.416 63.100 0.419 0.000 0.776 126 P CB 0.406 32.249 31.700 0.238 0.000 0.888 127 Y N 1.400 121.810 120.300 0.184 0.000 2.545 127 Y HA 0.493 5.046 4.550 0.004 0.000 0.348 127 Y C 0.481 176.474 175.900 0.154 0.000 1.002 127 Y CA -1.036 57.139 58.100 0.125 0.000 1.039 127 Y CB 2.056 40.546 38.460 0.050 0.000 1.271 127 Y HN 0.160 nan 8.280 nan 0.000 0.467 128 I N 2.168 122.912 120.570 0.291 0.000 2.359 128 I HA 0.300 4.473 4.170 0.004 0.000 0.294 128 I C -0.632 175.631 176.117 0.244 0.000 0.987 128 I CA -0.436 61.025 61.300 0.268 0.000 1.225 128 I CB 1.608 39.716 38.000 0.180 0.000 1.366 128 I HN 0.464 nan 8.210 nan 0.000 0.466 129 Q N 6.735 126.653 119.800 0.196 0.000 2.333 129 Q HA 0.670 5.013 4.340 0.004 0.000 0.268 129 Q C -1.476 174.584 176.000 0.099 0.000 1.007 129 Q CA -0.707 55.161 55.803 0.108 0.000 0.810 129 Q CB 1.935 30.714 28.738 0.068 0.000 1.264 129 Q HN 0.610 nan 8.270 nan 0.000 0.452 130 V N 0.059 119.998 119.914 0.041 0.000 3.001 130 V HA 0.546 4.668 4.120 0.004 0.000 0.314 130 V C -0.740 175.333 176.094 -0.035 0.000 1.099 130 V CA -1.119 61.189 62.300 0.014 0.000 0.989 130 V CB 2.102 33.895 31.823 -0.050 0.000 1.040 130 V HN 0.667 nan 8.190 nan 0.000 0.434 131 D N 2.541 122.947 120.400 0.011 0.000 2.336 131 D HA 0.331 4.973 4.640 0.004 0.000 0.249 131 D C 0.907 177.213 176.300 0.010 0.000 1.213 131 D CA 0.172 54.178 54.000 0.011 0.000 0.870 131 D CB 1.430 42.257 40.800 0.044 0.000 1.076 131 D HN 0.788 nan 8.370 nan 0.000 0.483 132 I N -0.545 120.010 120.570 -0.025 0.000 3.858 132 I HA 0.364 4.536 4.170 0.004 0.000 0.325 132 I C 0.779 176.941 176.117 0.074 0.000 1.403 132 I CA -0.429 60.876 61.300 0.008 0.000 1.169 132 I CB -0.275 37.693 38.000 -0.054 0.000 1.077 132 I HN 0.303 nan 8.210 nan 0.000 0.403 133 G N 0.771 109.610 108.800 0.065 0.000 2.758 133 G HA2 0.139 4.101 3.960 0.004 0.000 0.686 133 G HA3 0.139 4.101 3.960 0.004 0.000 0.686 133 G C 0.490 175.413 174.900 0.038 0.000 1.389 133 G CA -0.340 44.796 45.100 0.060 0.000 0.845 133 G HN 1.449 nan 8.290 nan 0.000 0.572 134 G N -0.865 107.955 108.800 0.033 0.000 2.225 134 G HA2 0.350 4.312 3.960 0.004 0.000 0.267 134 G HA3 0.350 4.312 3.960 0.004 0.000 0.267 134 G C 2.054 176.962 174.900 0.014 0.000 1.024 134 G CA 1.044 46.158 45.100 0.023 0.000 0.784 134 G HN 3.162 nan 8.290 nan 0.000 0.507 135 G N -2.075 106.733 108.800 0.013 0.000 2.179 135 G HA2 -0.238 3.724 3.960 0.004 0.000 0.260 135 G HA3 -0.238 3.724 3.960 0.004 0.000 0.260 135 G C 0.282 175.180 174.900 -0.004 0.000 0.977 135 G CA 1.203 46.307 45.100 0.006 0.000 0.641 135 G HN 1.268 nan 8.290 nan 0.000 0.533 136 Q N 0.437 120.233 119.800 -0.006 0.000 2.226 136 Q HA 0.643 4.985 4.340 0.004 0.000 0.256 136 Q C 0.139 176.118 176.000 -0.035 0.000 0.962 136 Q CA -0.047 55.742 55.803 -0.024 0.000 0.887 136 Q CB 1.746 30.467 28.738 -0.028 0.000 1.282 136 Q HN 0.471 nan 8.270 nan 0.000 0.449 137 T N -1.371 113.148 114.554 -0.057 0.000 2.908 137 T HA 0.728 5.080 4.350 0.004 0.000 0.290 137 T C -0.758 173.863 174.700 -0.132 0.000 1.034 137 T CA -0.953 61.101 62.100 -0.077 0.000 1.010 137 T CB 2.195 71.028 68.868 -0.058 0.000 1.068 137 T HN 0.513 nan 8.240 nan 0.000 0.481 138 K N 0.495 120.780 120.400 -0.192 0.000 2.482 138 K HA 0.688 5.011 4.320 0.004 0.000 0.257 138 K C -1.131 175.236 176.600 -0.389 0.000 0.969 138 K CA -0.673 55.399 56.287 -0.359 0.000 0.842 138 K CB 2.189 34.390 32.500 -0.498 0.000 1.359 138 K HN 0.967 nan 8.250 nan 0.000 0.441 139 T N -0.270 113.994 114.554 -0.482 0.000 2.809 139 T HA 0.599 4.951 4.350 0.004 0.000 0.284 139 T C -0.861 173.642 174.700 -0.329 0.000 0.992 139 T CA -0.624 61.327 62.100 -0.249 0.000 0.957 139 T CB 0.121 68.903 68.868 -0.144 0.000 0.942 139 T HN 0.239 nan 8.240 nan 0.000 0.439 140 F N 1.860 121.889 119.950 0.131 0.000 2.469 140 F HA 0.695 5.224 4.527 0.004 0.000 0.332 140 F C 0.897 176.746 175.800 0.082 0.000 1.103 140 F CA -1.101 56.969 58.000 0.118 0.000 0.979 140 F CB 1.587 40.605 39.000 0.030 0.000 1.137 140 F HN 0.916 nan 8.300 nan 0.000 0.463 141 A N 4.241 127.126 122.820 0.108 0.000 2.466 141 A HA 0.293 4.616 4.320 0.004 0.000 0.238 141 A C -1.700 175.828 177.584 -0.093 0.000 1.074 141 A CA -0.997 50.844 52.037 -0.326 0.000 0.774 141 A CB -0.087 18.728 19.000 -0.307 0.000 1.015 141 A HN 0.606 nan 8.150 nan 0.000 0.498 142 P HA -0.198 nan 4.420 nan 0.000 0.218 142 P C 1.287 178.563 177.300 -0.039 0.000 1.148 142 P CA 1.662 64.725 63.100 -0.062 0.000 0.822 142 P CB 0.045 31.708 31.700 -0.061 0.000 0.784 143 E N 0.671 120.844 120.200 -0.046 0.000 2.268 143 E HA -0.198 4.154 4.350 0.004 0.000 0.195 143 E C 1.456 178.064 176.600 0.013 0.000 0.995 143 E CA 1.082 57.474 56.400 -0.015 0.000 0.836 143 E CB -0.662 29.027 29.700 -0.018 0.000 0.763 143 E HN 0.329 nan 8.360 nan 0.000 0.491 144 E N 0.477 120.704 120.200 0.046 0.000 2.107 144 E HA -0.103 4.249 4.350 0.004 0.000 0.191 144 E C 2.132 178.745 176.600 0.022 0.000 0.982 144 E CA 0.755 57.216 56.400 0.100 0.000 0.809 144 E CB 0.060 29.929 29.700 0.283 0.000 0.756 144 E HN 0.293 nan 8.360 nan 0.000 0.459 145 I N 0.995 121.552 120.570 -0.023 0.000 2.252 145 I HA -0.176 3.997 4.170 0.004 0.000 0.245 145 I C 2.205 178.277 176.117 -0.075 0.000 1.102 145 I CA 1.162 62.399 61.300 -0.106 0.000 1.385 145 I CB -1.013 36.910 38.000 -0.129 0.000 1.064 145 I HN -0.023 nan 8.210 nan 0.000 0.414 146 S N 1.279 116.955 115.700 -0.040 0.000 2.402 146 S HA -0.049 4.423 4.470 0.004 0.000 0.229 146 S C 2.290 176.881 174.600 -0.016 0.000 1.021 146 S CA 1.013 59.199 58.200 -0.023 0.000 0.974 146 S CB -0.298 62.903 63.200 0.000 0.000 0.800 146 S HN 0.516 nan 8.310 nan 0.000 0.484 147 A N 1.998 124.813 122.820 -0.008 0.000 1.927 147 A HA -0.184 4.138 4.320 0.004 0.000 0.220 147 A C 2.145 179.722 177.584 -0.012 0.000 1.185 147 A CA 1.827 53.863 52.037 -0.001 0.000 0.639 147 A CB -0.696 18.316 19.000 0.019 0.000 0.820 147 A HN 0.509 nan 8.150 nan 0.000 0.451 148 M N -1.066 118.514 119.600 -0.034 0.000 2.200 148 M HA -0.091 4.392 4.480 0.004 0.000 0.265 148 M C 2.083 178.355 176.300 -0.046 0.000 1.066 148 M CA 1.164 56.433 55.300 -0.051 0.000 1.127 148 M CB -0.384 32.153 32.600 -0.104 0.000 1.379 148 M HN 0.245 nan 8.290 nan 0.000 0.420 149 V N 0.986 120.874 119.914 -0.043 0.000 2.295 149 V HA -0.253 3.870 4.120 0.004 0.000 0.246 149 V C 2.315 178.403 176.094 -0.010 0.000 1.049 149 V CA 1.681 63.967 62.300 -0.023 0.000 1.024 149 V CB -0.708 31.106 31.823 -0.015 0.000 0.648 149 V HN 0.452 nan 8.190 nan 0.000 0.447 150 L N -0.229 120.989 121.223 -0.009 0.000 2.079 150 L HA -0.207 4.136 4.340 0.004 0.000 0.210 150 L C 2.628 179.495 176.870 -0.005 0.000 1.081 150 L CA 1.965 56.802 54.840 -0.005 0.000 0.752 150 L CB -1.054 41.002 42.059 -0.006 0.000 0.896 150 L HN 0.368 nan 8.230 nan 0.000 0.433 151 T N -0.759 113.791 114.554 -0.006 0.000 2.720 151 T HA -0.235 4.118 4.350 0.004 0.000 0.268 151 T C 1.922 176.620 174.700 -0.002 0.000 1.037 151 T CA 1.595 63.693 62.100 -0.003 0.000 1.144 151 T CB -0.126 68.740 68.868 -0.003 0.000 0.864 151 T HN 0.099 nan 8.240 nan 0.000 0.444 152 K N 1.087 121.483 120.400 -0.007 0.000 2.032 152 K HA -0.033 4.290 4.320 0.004 0.000 0.209 152 K C 2.119 178.721 176.600 0.003 0.000 1.048 152 K CA 1.376 57.660 56.287 -0.004 0.000 0.927 152 K CB -0.408 32.087 32.500 -0.008 0.000 0.712 152 K HN 0.143 nan 8.250 nan 0.000 0.441 153 M N 0.872 120.473 119.600 0.002 0.000 2.117 153 M HA -0.104 4.379 4.480 0.004 0.000 0.262 153 M C 2.095 178.397 176.300 0.004 0.000 1.065 153 M CA 1.677 56.978 55.300 0.002 0.000 1.114 153 M CB -1.126 31.474 32.600 -0.000 0.000 1.361 153 M HN 0.200 nan 8.290 nan 0.000 0.408 154 K N 0.694 121.096 120.400 0.005 0.000 2.044 154 K HA -0.215 4.107 4.320 0.004 0.000 0.210 154 K C 1.812 178.424 176.600 0.020 0.000 1.049 154 K CA 1.965 58.258 56.287 0.011 0.000 0.927 154 K CB -0.015 32.491 32.500 0.010 0.000 0.713 154 K HN 0.423 nan 8.250 nan 0.000 0.443 155 E N -0.777 119.434 120.200 0.018 0.000 2.152 155 E HA -0.092 4.260 4.350 0.004 0.000 0.192 155 E C 1.898 178.516 176.600 0.030 0.000 0.983 155 E CA 1.307 57.720 56.400 0.023 0.000 0.818 155 E CB 0.127 29.837 29.700 0.016 0.000 0.758 155 E HN 0.336 nan 8.360 nan 0.000 0.467 156 T N 0.873 115.442 114.554 0.024 0.000 2.708 156 T HA -0.165 4.188 4.350 0.004 0.000 0.266 156 T C 2.014 176.745 174.700 0.051 0.000 1.037 156 T CA 1.240 63.357 62.100 0.028 0.000 1.146 156 T CB -0.234 68.638 68.868 0.007 0.000 0.865 156 T HN 0.247 nan 8.240 nan 0.000 0.435 157 A N 1.683 124.528 122.820 0.042 0.000 1.883 157 A HA -0.182 4.140 4.320 0.004 0.000 0.217 157 A C 2.173 179.824 177.584 0.113 0.000 1.186 157 A CA 1.875 53.954 52.037 0.069 0.000 0.624 157 A CB -0.654 18.371 19.000 0.040 0.000 0.822 157 A HN 0.593 nan 8.150 nan 0.000 0.444 158 E N -0.392 119.853 120.200 0.075 0.000 2.153 158 E HA -0.097 4.255 4.350 0.004 0.000 0.194 158 E C 2.219 178.858 176.600 0.065 0.000 0.988 158 E CA 0.881 57.320 56.400 0.066 0.000 0.811 158 E CB -0.276 29.452 29.700 0.047 0.000 0.746 158 E HN 0.637 nan 8.360 nan 0.000 0.466 159 A N 0.488 123.351 122.820 0.072 0.000 1.969 159 A HA -0.183 4.139 4.320 0.004 0.000 0.218 159 A C 1.941 179.578 177.584 0.089 0.000 1.169 159 A CA 1.045 53.121 52.037 0.065 0.000 0.635 159 A CB -0.537 18.500 19.000 0.061 0.000 0.810 159 A HN 0.418 nan 8.150 nan 0.000 0.445 160 Y N 0.105 120.403 120.300 -0.004 0.000 2.206 160 Y HA 0.031 4.584 4.550 0.004 0.000 0.292 160 Y C 1.752 177.648 175.900 -0.006 0.000 1.123 160 Y CA 1.583 59.678 58.100 -0.008 0.000 1.142 160 Y CB -0.056 38.396 38.460 -0.013 0.000 1.006 160 Y HN 0.171 nan 8.280 nan 0.000 0.518 161 L N -0.076 121.172 121.223 0.041 0.000 2.492 161 L HA 0.138 4.481 4.340 0.004 0.000 0.223 161 L C 1.687 178.522 176.870 -0.057 0.000 1.132 161 L CA 0.650 55.466 54.840 -0.041 0.000 0.850 161 L CB -0.791 41.305 42.059 0.062 0.000 0.966 161 L HN 0.490 nan 8.230 nan 0.000 0.454 162 G N 1.217 109.995 108.800 -0.037 0.000 2.321 162 G HA2 -0.305 3.658 3.960 0.004 0.000 0.287 162 G HA3 -0.305 3.658 3.960 0.004 0.000 0.287 162 G C 0.171 175.072 174.900 0.001 0.000 1.018 162 G CA 0.738 45.825 45.100 -0.021 0.000 0.855 162 G HN 0.454 nan 8.290 nan 0.000 0.507 163 K N -1.377 119.036 120.400 0.021 0.000 2.469 163 K HA 0.499 4.822 4.320 0.004 0.000 0.268 163 K C -0.176 176.453 176.600 0.048 0.000 1.027 163 K CA -1.117 55.191 56.287 0.035 0.000 0.893 163 K CB 1.722 34.248 32.500 0.044 0.000 1.460 163 K HN 0.071 nan 8.250 nan 0.000 0.449 164 K N 1.190 121.625 120.400 0.057 0.000 2.237 164 K HA 0.280 4.603 4.320 0.004 0.000 0.270 164 K C -1.006 175.642 176.600 0.079 0.000 1.015 164 K CA -0.331 55.994 56.287 0.064 0.000 0.949 164 K CB 0.965 33.505 32.500 0.068 0.000 0.976 164 K HN 0.246 nan 8.250 nan 0.000 0.472 165 V N 3.624 123.580 119.914 0.070 0.000 2.378 165 V HA 0.132 4.255 4.120 0.004 0.000 0.288 165 V C 0.795 176.933 176.094 0.074 0.000 1.016 165 V CA -0.457 61.884 62.300 0.068 0.000 0.840 165 V CB 1.226 33.076 31.823 0.044 0.000 0.994 165 V HN 1.087 nan 8.190 nan 0.000 0.431 166 T N 0.027 114.658 114.554 0.130 0.000 2.959 166 T HA 0.294 4.646 4.350 0.004 0.000 0.254 166 T C 0.355 175.084 174.700 0.047 0.000 1.003 166 T CA 0.238 62.428 62.100 0.150 0.000 0.950 166 T CB 0.159 69.219 68.868 0.320 0.000 1.090 166 T HN 0.571 nan 8.240 nan 0.000 0.503 167 H N 0.655 119.648 119.070 -0.129 0.000 2.821 167 H HA 0.877 5.435 4.556 0.004 0.000 0.373 167 H C -0.628 174.600 175.328 -0.167 0.000 1.165 167 H CA -0.416 55.524 56.048 -0.180 0.000 1.154 167 H CB 2.031 31.570 29.762 -0.372 0.000 1.765 167 H HN 0.468 nan 8.280 nan 0.000 0.549 168 A N 1.301 124.105 122.820 -0.026 0.000 2.606 168 A HA 0.636 4.959 4.320 0.004 0.000 0.293 168 A C -1.542 176.020 177.584 -0.036 0.000 1.082 168 A CA -0.617 51.396 52.037 -0.039 0.000 0.685 168 A CB 1.312 20.290 19.000 -0.037 0.000 1.284 168 A HN 0.418 nan 8.150 nan 0.000 0.408 169 V N 1.520 121.411 119.914 -0.038 0.000 2.384 169 V HA 0.557 4.679 4.120 0.004 0.000 0.287 169 V C -0.465 175.606 176.094 -0.037 0.000 1.020 169 V CA -0.390 61.888 62.300 -0.036 0.000 0.850 169 V CB 1.284 33.083 31.823 -0.040 0.000 0.987 169 V HN 0.712 nan 8.190 nan 0.000 0.436 170 V N 3.966 123.858 119.914 -0.036 0.000 2.628 170 V HA 0.658 4.780 4.120 0.004 0.000 0.306 170 V C 0.307 176.367 176.094 -0.056 0.000 1.045 170 V CA -0.554 61.722 62.300 -0.040 0.000 0.905 170 V CB 2.443 34.249 31.823 -0.028 0.000 0.997 170 V HN 0.957 nan 8.190 nan 0.000 0.436 171 T N 0.898 115.406 114.554 -0.076 0.000 2.944 171 T HA 0.887 5.240 4.350 0.004 0.000 0.284 171 T C -0.449 174.145 174.700 -0.176 0.000 1.010 171 T CA -0.634 61.397 62.100 -0.115 0.000 1.025 171 T CB 1.839 70.641 68.868 -0.110 0.000 1.079 171 T HN 1.261 nan 8.240 nan 0.000 0.516 172 V N -2.875 116.880 119.914 -0.264 0.000 3.178 172 V HA 0.723 4.846 4.120 0.004 0.000 0.302 172 V C -3.377 172.360 176.094 -0.595 0.000 1.262 172 V CA -3.012 58.979 62.300 -0.515 0.000 1.030 172 V CB 1.444 32.990 31.823 -0.462 0.000 1.074 172 V HN 0.716 nan 8.190 nan 0.000 0.438 173 P HA 0.258 nan 4.420 nan 0.000 0.267 173 P C 0.840 177.767 177.300 -0.622 0.000 1.200 173 P CA 0.831 63.444 63.100 -0.812 0.000 0.772 173 P CB 0.912 31.817 31.700 -1.324 0.000 0.855 174 A N 3.218 125.830 122.820 -0.347 0.000 1.978 174 A HA -0.223 4.100 4.320 0.004 0.000 0.220 174 A C 1.721 179.260 177.584 -0.075 0.000 1.170 174 A CA 1.845 53.791 52.037 -0.151 0.000 0.636 174 A CB -1.763 17.209 19.000 -0.047 0.000 0.810 174 A HN 0.780 nan 8.150 nan 0.000 0.448 175 Y N -4.036 116.284 120.300 0.034 0.000 2.546 175 Y HA 0.436 4.988 4.550 0.004 0.000 0.287 175 Y C 0.335 176.357 175.900 0.205 0.000 1.158 175 Y CA -1.389 56.765 58.100 0.090 0.000 1.307 175 Y CB -0.506 37.993 38.460 0.065 0.000 1.036 175 Y HN 0.055 nan 8.280 nan 0.000 0.532 176 F N 4.282 124.048 119.950 -0.307 0.000 2.607 176 F HA 0.016 4.546 4.527 0.004 0.000 0.374 176 F C 0.778 176.562 175.800 -0.027 0.000 1.104 176 F CA -0.848 57.066 58.000 -0.143 0.000 1.296 176 F CB -0.018 38.861 39.000 -0.200 0.000 1.085 176 F HN 0.345 nan 8.300 nan 0.000 0.584 177 N N 1.276 120.022 118.700 0.076 0.000 2.514 177 N HA 0.129 4.871 4.740 0.004 0.000 0.299 177 N C 0.438 175.957 175.510 0.015 0.000 1.292 177 N CA -0.336 52.737 53.050 0.038 0.000 0.963 177 N CB 0.141 38.633 38.487 0.007 0.000 1.124 177 N HN 0.344 nan 8.380 nan 0.000 0.580 178 D N -0.878 119.526 120.400 0.008 0.000 2.144 178 D HA -0.026 4.617 4.640 0.004 0.000 0.200 178 D C 1.774 178.065 176.300 -0.015 0.000 0.978 178 D CA 1.669 55.672 54.000 0.005 0.000 0.833 178 D CB -0.742 40.063 40.800 0.009 0.000 0.961 178 D HN 0.643 nan 8.370 nan 0.000 0.470 179 A N 0.931 123.729 122.820 -0.037 0.000 1.877 179 A HA -0.248 4.075 4.320 0.004 0.000 0.216 179 A C 2.131 179.656 177.584 -0.098 0.000 1.186 179 A CA 1.570 53.574 52.037 -0.055 0.000 0.620 179 A CB -0.695 18.271 19.000 -0.057 0.000 0.822 179 A HN 0.214 nan 8.150 nan 0.000 0.443 180 Q N -0.805 118.886 119.800 -0.181 0.000 2.084 180 Q HA -0.164 4.178 4.340 0.004 0.000 0.202 180 Q C 2.362 178.310 176.000 -0.087 0.000 0.978 180 Q CA 1.581 57.176 55.803 -0.348 0.000 0.844 180 Q CB -0.170 28.019 28.738 -0.915 0.000 0.898 180 Q HN 0.624 nan 8.270 nan 0.000 0.426 181 R N 0.186 120.704 120.500 0.030 0.000 2.075 181 R HA -0.173 4.169 4.340 0.004 0.000 0.232 181 R C 2.324 178.652 176.300 0.046 0.000 1.126 181 R CA 1.385 57.543 56.100 0.097 0.000 0.963 181 R CB -0.160 30.187 30.300 0.078 0.000 0.858 181 R HN 0.124 nan 8.270 nan 0.000 0.435 182 Q N 0.709 120.518 119.800 0.014 0.000 2.084 182 Q HA -0.089 4.254 4.340 0.004 0.000 0.202 182 Q C 1.881 177.883 176.000 0.003 0.000 0.978 182 Q CA 2.091 57.898 55.803 0.007 0.000 0.844 182 Q CB -0.251 28.487 28.738 -0.000 0.000 0.898 182 Q HN 0.354 nan 8.270 nan 0.000 0.426 183 A N -0.989 121.824 122.820 -0.011 0.000 1.969 183 A HA -0.130 4.193 4.320 0.004 0.000 0.218 183 A C 2.228 179.818 177.584 0.010 0.000 1.169 183 A CA 1.796 53.824 52.037 -0.016 0.000 0.635 183 A CB -0.820 18.149 19.000 -0.051 0.000 0.810 183 A HN 0.488 nan 8.150 nan 0.000 0.445 184 T N 0.032 114.611 114.554 0.042 0.000 2.737 184 T HA -0.125 4.228 4.350 0.004 0.000 0.265 184 T C 1.935 176.652 174.700 0.029 0.000 1.038 184 T CA 1.650 63.786 62.100 0.061 0.000 1.144 184 T CB -0.177 68.761 68.868 0.116 0.000 0.866 184 T HN 0.518 nan 8.240 nan 0.000 0.434 185 K N 0.815 121.228 120.400 0.023 0.000 2.032 185 K HA -0.145 4.178 4.320 0.004 0.000 0.209 185 K C 2.126 178.727 176.600 0.002 0.000 1.048 185 K CA 1.613 57.905 56.287 0.007 0.000 0.927 185 K CB -0.180 32.324 32.500 0.007 0.000 0.712 185 K HN 0.250 nan 8.250 nan 0.000 0.441 186 D N 0.480 120.883 120.400 0.006 0.000 2.123 186 D HA -0.162 4.480 4.640 0.004 0.000 0.196 186 D C 1.801 178.105 176.300 0.008 0.000 0.992 186 D CA 1.380 55.384 54.000 0.006 0.000 0.833 186 D CB -0.290 40.515 40.800 0.008 0.000 0.954 186 D HN 0.230 nan 8.370 nan 0.000 0.455 187 A N 0.867 123.692 122.820 0.009 0.000 1.908 187 A HA -0.071 4.251 4.320 0.004 0.000 0.218 187 A C 2.409 179.995 177.584 0.004 0.000 1.181 187 A CA 2.257 54.300 52.037 0.010 0.000 0.627 187 A CB -1.196 17.811 19.000 0.012 0.000 0.818 187 A HN 0.311 nan 8.150 nan 0.000 0.445 188 G N -0.987 107.811 108.800 -0.003 0.000 2.459 188 G HA2 -0.218 3.744 3.960 0.004 0.000 0.217 188 G HA3 -0.218 3.744 3.960 0.004 0.000 0.217 188 G C 1.597 176.487 174.900 -0.018 0.000 1.183 188 G CA 1.738 46.829 45.100 -0.015 0.000 0.776 188 G HN 0.429 nan 8.290 nan 0.000 0.552 189 T N 1.452 115.997 114.554 -0.015 0.000 2.665 189 T HA -0.142 4.211 4.350 0.004 0.000 0.268 189 T C 2.388 177.088 174.700 -0.000 0.000 1.035 189 T CA 1.336 63.428 62.100 -0.014 0.000 1.151 189 T CB -0.225 68.638 68.868 -0.008 0.000 0.862 189 T HN 0.252 nan 8.240 nan 0.000 0.438 190 I N 1.315 121.891 120.570 0.011 0.000 2.264 190 I HA -0.163 4.010 4.170 0.004 0.000 0.248 190 I C 2.610 178.740 176.117 0.021 0.000 1.111 190 I CA 1.181 62.496 61.300 0.025 0.000 1.382 190 I CB -0.310 37.714 38.000 0.040 0.000 1.060 190 I HN 0.183 nan 8.210 nan 0.000 0.418 191 A N -0.004 122.823 122.820 0.011 0.000 2.208 191 A HA 0.327 4.649 4.320 0.004 0.000 0.209 191 A C 1.836 179.422 177.584 0.003 0.000 1.161 191 A CA 0.764 52.805 52.037 0.007 0.000 0.782 191 A CB -0.611 18.390 19.000 0.001 0.000 0.816 191 A HN 0.578 nan 8.150 nan 0.000 0.477 192 G N -1.368 107.429 108.800 -0.004 0.000 2.132 192 G HA2 -0.170 3.792 3.960 0.004 0.000 0.228 192 G HA3 -0.170 3.792 3.960 0.004 0.000 0.228 192 G C -0.136 174.743 174.900 -0.034 0.000 1.000 192 G CA 0.169 45.263 45.100 -0.011 0.000 0.693 192 G HN 0.436 nan 8.290 nan 0.000 0.515 193 L N 0.850 122.043 121.223 -0.051 0.000 2.305 193 L HA 0.405 4.748 4.340 0.004 0.000 0.284 193 L C 0.183 176.971 176.870 -0.137 0.000 1.013 193 L CA -1.096 53.693 54.840 -0.086 0.000 0.819 193 L CB 1.524 43.550 42.059 -0.054 0.000 1.227 193 L HN 0.134 nan 8.230 nan 0.000 0.417 194 N N 3.186 121.720 118.700 -0.277 0.000 2.399 194 N HA 0.045 4.787 4.740 0.004 0.000 0.259 194 N C -0.680 174.718 175.510 -0.186 0.000 1.160 194 N CA -0.132 52.741 53.050 -0.295 0.000 0.946 194 N CB 1.108 39.245 38.487 -0.583 0.000 1.156 194 N HN 0.259 nan 8.380 nan 0.000 0.489 195 V N 6.890 126.748 119.914 -0.093 0.000 2.381 195 V HA 0.031 4.153 4.120 0.004 0.000 0.257 195 V C 1.808 177.887 176.094 -0.024 0.000 1.057 195 V CA 0.110 62.380 62.300 -0.048 0.000 1.013 195 V CB 0.078 31.883 31.823 -0.030 0.000 1.069 195 V HN 0.701 nan 8.190 nan 0.000 0.484 196 M N 3.304 122.901 119.600 -0.005 0.000 2.254 196 M HA 0.064 4.546 4.480 0.004 0.000 0.265 196 M C 1.079 177.388 176.300 0.015 0.000 1.066 196 M CA 1.340 56.656 55.300 0.027 0.000 1.123 196 M CB 0.097 32.729 32.600 0.055 0.000 1.388 196 M HN 0.470 nan 8.290 nan 0.000 0.425 197 R N 0.449 120.949 120.500 0.000 0.000 2.548 197 R HA 0.411 4.753 4.340 0.004 0.000 0.280 197 R C -1.669 174.623 176.300 -0.013 0.000 1.061 197 R CA -0.398 55.700 56.100 -0.003 0.000 0.915 197 R CB 1.790 32.087 30.300 -0.005 0.000 1.210 197 R HN -0.020 nan 8.270 nan 0.000 0.442 198 I N 6.740 127.304 120.570 -0.010 0.000 2.325 198 I HA 0.328 4.500 4.170 0.004 0.000 0.291 198 I C 0.363 176.460 176.117 -0.033 0.000 1.019 198 I CA -0.413 60.875 61.300 -0.020 0.000 1.302 198 I CB 0.888 38.886 38.000 -0.003 0.000 1.401 198 I HN 0.604 nan 8.210 nan 0.000 0.485 199 I N 3.972 124.508 120.570 -0.058 0.000 2.646 199 I HA 0.548 4.721 4.170 0.004 0.000 0.299 199 I C -0.219 175.829 176.117 -0.116 0.000 1.036 199 I CA -0.936 60.317 61.300 -0.078 0.000 1.074 199 I CB 1.981 39.931 38.000 -0.083 0.000 1.258 199 I HN 0.283 nan 8.210 nan 0.000 0.430 200 N N 4.118 122.741 118.700 -0.129 0.000 2.458 200 N HA 0.033 4.776 4.740 0.004 0.000 0.258 200 N C 0.603 176.011 175.510 -0.169 0.000 1.219 200 N CA 0.117 53.072 53.050 -0.159 0.000 0.902 200 N CB 1.079 39.485 38.487 -0.135 0.000 1.076 200 N HN 0.724 nan 8.380 nan 0.000 0.455 201 E N 2.346 122.435 120.200 -0.184 0.000 2.038 201 E HA -0.176 4.176 4.350 0.004 0.000 0.195 201 E C -0.753 175.780 176.600 -0.112 0.000 1.000 201 E CA 1.281 57.593 56.400 -0.146 0.000 0.803 201 E CB -0.562 29.042 29.700 -0.160 0.000 0.750 201 E HN 0.591 nan 8.360 nan 0.000 0.448 202 P HA -0.131 nan 4.420 nan 0.000 0.217 202 P C 1.213 178.429 177.300 -0.140 0.000 1.150 202 P CA 1.445 64.496 63.100 -0.081 0.000 0.832 202 P CB -0.049 31.615 31.700 -0.060 0.000 0.787 203 T N 0.488 114.904 114.554 -0.231 0.000 2.708 203 T HA -0.113 4.239 4.350 0.004 0.000 0.266 203 T C 2.107 176.583 174.700 -0.374 0.000 1.037 203 T CA 1.853 63.673 62.100 -0.466 0.000 1.146 203 T CB -0.933 67.636 68.868 -0.499 0.000 0.865 203 T HN 0.092 nan 8.240 nan 0.000 0.435 204 A N 1.566 124.259 122.820 -0.212 0.000 1.917 204 A HA 0.027 4.350 4.320 0.004 0.000 0.219 204 A C 2.654 180.208 177.584 -0.049 0.000 1.182 204 A CA 2.077 54.046 52.037 -0.114 0.000 0.633 204 A CB -1.183 17.769 19.000 -0.080 0.000 0.819 204 A HN 0.530 nan 8.150 nan 0.000 0.448 205 A N -0.272 122.528 122.820 -0.033 0.000 1.902 205 A HA 0.155 4.477 4.320 0.004 0.000 0.217 205 A C 2.531 180.184 177.584 0.114 0.000 1.181 205 A CA 2.182 54.248 52.037 0.048 0.000 0.623 205 A CB -1.074 17.965 19.000 0.065 0.000 0.818 205 A HN 1.121 nan 8.150 nan 0.000 0.443 206 A N -0.026 122.818 122.820 0.039 0.000 1.908 206 A HA -0.117 4.205 4.320 0.004 0.000 0.218 206 A C 2.110 179.786 177.584 0.154 0.000 1.181 206 A CA 1.603 53.703 52.037 0.106 0.000 0.627 206 A CB -0.646 18.388 19.000 0.058 0.000 0.818 206 A HN 0.505 nan 8.150 nan 0.000 0.445 207 I N -0.310 120.294 120.570 0.057 0.000 2.361 207 I HA -0.271 3.901 4.170 0.004 0.000 0.251 207 I C 2.875 179.079 176.117 0.145 0.000 1.133 207 I CA 0.945 62.317 61.300 0.120 0.000 1.413 207 I CB -0.249 37.779 38.000 0.047 0.000 1.073 207 I HN 0.371 nan 8.210 nan 0.000 0.424 208 A N -0.089 122.796 122.820 0.109 0.000 1.969 208 A HA -0.186 4.137 4.320 0.004 0.000 0.218 208 A C 1.807 179.283 177.584 -0.179 0.000 1.169 208 A CA 1.286 53.351 52.037 0.047 0.000 0.635 208 A CB -0.752 18.166 19.000 -0.138 0.000 0.810 208 A HN 0.449 nan 8.150 nan 0.000 0.445 209 Y N -0.320 119.975 120.300 -0.009 0.000 2.502 209 Y HA 0.319 4.871 4.550 0.004 0.000 0.295 209 Y C 1.816 177.737 175.900 0.035 0.000 1.193 209 Y CA 0.211 58.301 58.100 -0.016 0.000 1.295 209 Y CB -0.262 38.185 38.460 -0.022 0.000 1.059 209 Y HN 0.449 nan 8.280 nan 0.000 0.514 210 G N -0.017 108.891 108.800 0.181 0.000 2.148 210 G HA2 -0.311 3.652 3.960 0.004 0.000 0.254 210 G HA3 -0.311 3.652 3.960 0.004 0.000 0.254 210 G C 0.920 175.909 174.900 0.149 0.000 0.981 210 G CA 0.509 45.700 45.100 0.152 0.000 0.670 210 G HN 0.451 nan 8.290 nan 0.000 0.528 211 L N 0.933 122.270 121.223 0.190 0.000 2.622 211 L HA 0.057 4.400 4.340 0.004 0.000 0.233 211 L C 2.477 179.432 176.870 0.141 0.000 1.156 211 L CA 1.277 56.215 54.840 0.163 0.000 0.866 211 L CB -0.368 41.803 42.059 0.186 0.000 0.980 211 L HN 0.522 nan 8.230 nan 0.000 0.448 212 D N 0.330 120.835 120.400 0.176 0.000 2.183 212 D HA -0.040 4.602 4.640 0.004 0.000 0.205 212 D C 1.254 177.547 176.300 -0.013 0.000 0.962 212 D CA 0.698 54.724 54.000 0.044 0.000 0.849 212 D CB -0.078 40.837 40.800 0.192 0.000 0.978 212 D HN 0.178 nan 8.370 nan 0.000 0.488 217 E N 0.821 121.003 120.200 -0.029 0.000 2.044 217 E HA 0.514 4.867 4.350 0.004 0.000 0.282 217 E C -0.363 176.225 176.600 -0.020 0.000 1.031 217 E CA -0.289 56.094 56.400 -0.029 0.000 0.824 217 E CB 0.374 30.063 29.700 -0.019 0.000 1.076 217 E HN 0.304 nan 8.360 nan 0.000 0.395 218 K N 3.290 123.675 120.400 -0.024 0.000 2.156 218 K HA 0.381 4.704 4.320 0.004 0.000 0.254 218 K C -0.743 175.861 176.600 0.007 0.000 0.950 218 K CA -0.988 55.293 56.287 -0.010 0.000 0.849 218 K CB 1.174 33.667 32.500 -0.012 0.000 1.100 218 K HN 0.441 nan 8.250 nan 0.000 0.434 219 N N 2.876 121.583 118.700 0.012 0.000 2.446 219 N HA 0.315 5.057 4.740 0.004 0.000 0.265 219 N C -1.007 174.514 175.510 0.018 0.000 0.975 219 N CA -0.430 52.636 53.050 0.027 0.000 0.928 219 N CB 1.077 39.583 38.487 0.032 0.000 1.160 219 N HN 0.334 nan 8.380 nan 0.000 0.495 220 I N 2.444 123.038 120.570 0.040 0.000 2.389 220 I HA 0.344 4.516 4.170 0.004 0.000 0.288 220 I C 0.094 176.232 176.117 0.035 0.000 0.999 220 I CA -0.915 60.401 61.300 0.027 0.000 1.129 220 I CB 1.137 39.179 38.000 0.070 0.000 1.288 220 I HN 0.292 nan 8.210 nan 0.000 0.444 221 L N 7.555 128.782 121.223 0.007 0.000 2.276 221 L HA 0.536 4.879 4.340 0.004 0.000 0.286 221 L C -0.598 176.313 176.870 0.069 0.000 1.061 221 L CA -0.186 54.692 54.840 0.063 0.000 0.807 221 L CB 1.259 43.382 42.059 0.108 0.000 1.177 221 L HN 0.355 nan 8.230 nan 0.000 0.429 222 V N 5.981 125.950 119.914 0.092 0.000 2.384 222 V HA 0.333 4.455 4.120 0.004 0.000 0.287 222 V C -0.631 175.568 176.094 0.175 0.000 1.020 222 V CA -0.386 61.978 62.300 0.107 0.000 0.850 222 V CB 1.186 33.042 31.823 0.055 0.000 0.987 222 V HN 0.597 nan 8.190 nan 0.000 0.436 223 F N 4.268 124.263 119.950 0.074 0.000 2.347 223 F HA 0.532 5.061 4.527 0.004 0.000 0.366 223 F C -0.139 175.763 175.800 0.170 0.000 1.107 223 F CA -0.394 57.704 58.000 0.163 0.000 1.058 223 F CB 0.972 40.082 39.000 0.184 0.000 1.236 223 F HN 0.473 nan 8.300 nan 0.000 0.456 224 D N 6.790 127.236 120.400 0.076 0.000 2.453 224 D HA 0.249 4.892 4.640 0.004 0.000 0.238 224 D C -1.714 174.671 176.300 0.142 0.000 1.088 224 D CA -0.304 53.757 54.000 0.103 0.000 0.854 224 D CB 1.380 42.201 40.800 0.034 0.000 1.076 224 D HN 0.485 nan 8.370 nan 0.000 0.533 225 L N 4.399 125.732 121.223 0.184 0.000 2.345 225 L HA 0.679 5.022 4.340 0.004 0.000 0.274 225 L C 0.290 177.249 176.870 0.148 0.000 0.999 225 L CA -0.277 54.670 54.840 0.178 0.000 0.849 225 L CB 1.371 43.515 42.059 0.142 0.000 1.220 225 L HN 0.380 nan 8.230 nan 0.000 0.422 226 G N 2.321 111.189 108.800 0.113 0.000 2.773 226 G HA2 0.429 4.392 3.960 0.004 0.000 0.186 226 G HA3 0.429 4.392 3.960 0.004 0.000 0.186 226 G C 0.631 175.576 174.900 0.074 0.000 1.411 226 G CA -0.032 45.129 45.100 0.101 0.000 1.054 226 G HN 0.698 nan 8.290 nan 0.000 0.579 227 G N -1.325 107.520 108.800 0.075 0.000 2.453 227 G HA2 0.325 4.287 3.960 0.004 0.000 0.215 227 G HA3 0.325 4.287 3.960 0.004 0.000 0.215 227 G C 1.118 175.997 174.900 -0.036 0.000 1.147 227 G CA 1.372 46.494 45.100 0.037 0.000 0.802 227 G HN 1.109 nan 8.290 nan 0.000 0.535 228 G N -0.727 108.060 108.800 -0.022 0.000 3.443 228 G HA2 0.392 4.354 3.960 0.004 0.000 0.252 228 G HA3 0.392 4.354 3.960 0.004 0.000 0.252 228 G C 0.250 175.122 174.900 -0.047 0.000 1.015 228 G CA 0.843 45.915 45.100 -0.046 0.000 0.891 228 G HN 0.655 nan 8.290 nan 0.000 0.510 229 T N -2.020 112.531 114.554 -0.005 0.000 2.909 229 T HA 0.669 5.021 4.350 0.004 0.000 0.299 229 T C -1.763 173.008 174.700 0.118 0.000 1.073 229 T CA -0.894 61.221 62.100 0.025 0.000 0.999 229 T CB 2.683 71.557 68.868 0.011 0.000 1.098 229 T HN 0.125 nan 8.240 nan 0.000 0.477 230 F N 1.853 121.755 119.950 -0.080 0.000 2.477 230 F HA 0.633 5.163 4.527 0.004 0.000 0.335 230 F C -1.549 174.176 175.800 -0.124 0.000 1.130 230 F CA -1.571 56.350 58.000 -0.131 0.000 0.948 230 F CB 1.407 40.324 39.000 -0.139 0.000 1.154 230 F HN 0.607 nan 8.300 nan 0.000 0.439 231 D N 5.869 126.035 120.400 -0.390 0.000 2.593 231 D HA 0.464 5.107 4.640 0.004 0.000 0.251 231 D C -1.047 174.930 176.300 -0.539 0.000 1.140 231 D CA -0.077 53.684 54.000 -0.398 0.000 0.855 231 D CB 2.728 43.466 40.800 -0.104 0.000 1.267 231 D HN 0.253 nan 8.370 nan 0.000 0.532 232 V N 1.229 120.810 119.914 -0.555 0.000 2.555 232 V HA 0.616 4.738 4.120 0.004 0.000 0.302 232 V C 0.069 176.077 176.094 -0.143 0.000 1.038 232 V CA -0.552 61.540 62.300 -0.346 0.000 0.887 232 V CB 1.925 33.528 31.823 -0.367 0.000 0.991 232 V HN 0.456 nan 8.190 nan 0.000 0.434 233 S N 4.261 119.933 115.700 -0.046 0.000 2.538 233 S HA 0.678 5.151 4.470 0.004 0.000 0.288 233 S C -0.852 173.768 174.600 0.034 0.000 1.108 233 S CA -0.477 57.719 58.200 -0.006 0.000 0.971 233 S CB 1.847 65.041 63.200 -0.009 0.000 1.041 233 S HN 0.678 nan 8.310 nan 0.000 0.483 234 L N 3.635 124.885 121.223 0.044 0.000 2.296 234 L HA 0.665 5.007 4.340 0.004 0.000 0.286 234 L C -1.764 175.146 176.870 0.066 0.000 1.023 234 L CA -0.704 54.175 54.840 0.065 0.000 0.812 234 L CB 0.820 42.924 42.059 0.076 0.000 1.223 234 L HN 0.491 nan 8.230 nan 0.000 0.421 235 L N 3.669 124.940 121.223 0.079 0.000 2.386 235 L HA 0.591 4.933 4.340 0.004 0.000 0.271 235 L C -0.140 176.798 176.870 0.114 0.000 0.993 235 L CA -0.175 54.730 54.840 0.109 0.000 0.819 235 L CB 2.406 44.545 42.059 0.133 0.000 1.294 235 L HN 0.654 nan 8.230 nan 0.000 0.414 236 T N 1.342 115.963 114.554 0.112 0.000 2.859 236 T HA 0.711 5.063 4.350 0.004 0.000 0.281 236 T C -0.313 174.424 174.700 0.062 0.000 1.005 236 T CA -0.549 61.595 62.100 0.072 0.000 1.025 236 T CB 1.446 70.339 68.868 0.042 0.000 0.977 236 T HN 0.513 nan 8.240 nan 0.000 0.458 237 I N 1.886 122.441 120.570 -0.026 0.000 2.436 237 I HA 0.465 4.637 4.170 0.004 0.000 0.289 237 I C -1.476 174.543 176.117 -0.163 0.000 1.010 237 I CA -0.639 60.531 61.300 -0.216 0.000 1.098 237 I CB 1.629 39.374 38.000 -0.425 0.000 1.266 237 I HN 0.670 nan 8.210 nan 0.000 0.434 238 D N 7.203 127.499 120.400 -0.173 0.000 2.440 238 D HA 0.289 4.932 4.640 0.004 0.000 0.252 238 D C -0.389 175.832 176.300 -0.132 0.000 1.180 238 D CA 0.023 53.954 54.000 -0.114 0.000 0.894 238 D CB 0.680 41.440 40.800 -0.067 0.000 1.111 238 D HN 0.566 nan 8.370 nan 0.000 0.544 239 N N 2.739 121.365 118.700 -0.124 0.000 2.721 239 N HA -0.196 4.547 4.740 0.004 0.000 0.249 239 N C 0.957 176.389 175.510 -0.129 0.000 1.072 239 N CA 1.390 54.378 53.050 -0.103 0.000 0.710 239 N CB -1.237 37.211 38.487 -0.065 0.000 0.993 239 N HN 0.831 nan 8.380 nan 0.000 0.547 240 G N -2.954 105.714 108.800 -0.220 0.000 2.176 240 G HA2 -0.292 3.670 3.960 0.004 0.000 0.253 240 G HA3 -0.292 3.670 3.960 0.004 0.000 0.253 240 G C -0.087 174.662 174.900 -0.252 0.000 0.979 240 G CA 0.207 45.161 45.100 -0.243 0.000 0.641 240 G HN 0.509 nan 8.290 nan 0.000 0.530 241 V N 1.584 121.351 119.914 -0.244 0.000 2.333 241 V HA 0.605 4.727 4.120 0.004 0.000 0.274 241 V C 0.183 176.164 176.094 -0.189 0.000 1.028 241 V CA -0.650 61.569 62.300 -0.136 0.000 0.851 241 V CB 0.716 32.504 31.823 -0.059 0.000 1.000 241 V HN 0.230 nan 8.190 nan 0.000 0.456 242 F N 3.178 123.132 119.950 0.007 0.000 2.384 242 F HA 0.517 5.047 4.527 0.004 0.000 0.338 242 F C 0.566 176.372 175.800 0.009 0.000 1.103 242 F CA -0.108 57.897 58.000 0.009 0.000 1.157 242 F CB 1.227 40.232 39.000 0.008 0.000 1.167 242 F HN 0.452 nan 8.300 nan 0.000 0.529 243 E N 1.952 122.284 120.200 0.221 0.000 2.263 243 E HA 0.413 4.765 4.350 0.004 0.000 0.268 243 E C -1.682 174.987 176.600 0.115 0.000 0.884 243 E CA -0.681 55.798 56.400 0.132 0.000 0.766 243 E CB 1.837 31.585 29.700 0.080 0.000 1.196 243 E HN 0.362 nan 8.360 nan 0.000 0.416 244 V N 5.848 125.811 119.914 0.082 0.000 2.372 244 V HA 0.036 4.159 4.120 0.004 0.000 0.261 244 V C 0.987 177.114 176.094 0.055 0.000 1.055 244 V CA -0.002 62.334 62.300 0.060 0.000 0.930 244 V CB 0.866 32.712 31.823 0.037 0.000 1.031 244 V HN 0.706 nan 8.190 nan 0.000 0.479 245 V N 4.075 124.023 119.914 0.056 0.000 2.446 245 V HA 0.290 4.412 4.120 0.004 0.000 0.244 245 V C 0.935 177.056 176.094 0.044 0.000 1.039 245 V CA 1.430 63.760 62.300 0.050 0.000 1.045 245 V CB -0.070 31.784 31.823 0.052 0.000 0.681 245 V HN 0.876 nan 8.190 nan 0.000 0.459 246 A N -0.241 122.604 122.820 0.043 0.000 2.574 246 A HA 0.712 5.034 4.320 0.004 0.000 0.297 246 A C -0.374 177.226 177.584 0.027 0.000 1.062 246 A CA 0.166 52.224 52.037 0.035 0.000 0.686 246 A CB 1.752 20.773 19.000 0.035 0.000 1.285 246 A HN 0.288 nan 8.150 nan 0.000 0.403 247 T N -0.221 114.345 114.554 0.020 0.000 2.909 247 T HA 0.790 5.142 4.350 0.004 0.000 0.299 247 T C -0.736 173.942 174.700 -0.037 0.000 1.073 247 T CA -0.669 61.434 62.100 0.005 0.000 0.999 247 T CB 1.920 70.823 68.868 0.059 0.000 1.098 247 T HN 0.801 nan 8.240 nan 0.000 0.477 248 N N -0.141 118.500 118.700 -0.099 0.000 3.344 248 N HA 0.749 5.492 4.740 0.004 0.000 0.296 248 N C -0.503 174.841 175.510 -0.276 0.000 1.571 248 N CA 0.338 53.299 53.050 -0.147 0.000 0.844 248 N CB 1.694 40.115 38.487 -0.110 0.000 1.718 248 N HN 1.363 nan 8.380 nan 0.000 0.589 249 G N 0.116 108.738 108.800 -0.296 0.000 2.350 249 G HA2 0.088 4.050 3.960 0.004 0.000 0.282 249 G HA3 0.088 4.050 3.960 0.004 0.000 0.282 249 G C -2.420 172.384 174.900 -0.159 0.000 1.314 249 G CA -0.592 44.230 45.100 -0.464 0.000 0.915 249 G HN 0.470 nan 8.290 nan 0.000 0.499 250 D N 0.770 121.158 120.400 -0.020 0.000 2.471 250 D HA 0.453 5.096 4.640 0.004 0.000 0.245 250 D C 1.454 177.797 176.300 0.071 0.000 1.116 250 D CA 0.294 54.355 54.000 0.101 0.000 0.853 250 D CB 1.540 42.473 40.800 0.221 0.000 1.123 250 D HN 0.622 nan 8.370 nan 0.000 0.540 251 T N -1.145 113.437 114.554 0.046 0.000 3.072 251 T HA -0.117 4.235 4.350 0.004 0.000 0.266 251 T C 0.702 175.318 174.700 -0.140 0.000 1.127 251 T CA 1.035 63.121 62.100 -0.023 0.000 1.107 251 T CB -0.125 68.744 68.868 0.001 0.000 0.910 251 T HN 0.330 nan 8.240 nan 0.000 0.513 252 H N -0.617 118.454 119.070 0.002 0.000 2.649 252 H HA 0.556 5.114 4.556 0.004 0.000 0.258 252 H C -0.770 174.536 175.328 -0.037 0.000 1.165 252 H CA -0.782 55.255 56.048 -0.018 0.000 1.006 252 H CB 0.418 30.152 29.762 -0.048 0.000 1.743 252 H HN 0.218 nan 8.280 nan 0.000 0.609 253 L N 0.929 122.190 121.223 0.064 0.000 2.296 253 L HA 0.746 5.088 4.340 0.004 0.000 0.286 253 L C 0.332 177.155 176.870 -0.079 0.000 1.023 253 L CA 0.029 54.867 54.840 -0.003 0.000 0.812 253 L CB 1.042 43.142 42.059 0.069 0.000 1.223 253 L HN 0.276 nan 8.230 nan 0.000 0.421 254 G N 2.030 110.660 108.800 -0.283 0.000 2.488 254 G HA2 0.384 4.346 3.960 0.004 0.000 0.301 254 G HA3 0.384 4.346 3.960 0.004 0.000 0.301 254 G C 0.290 174.771 174.900 -0.699 0.000 1.339 254 G CA -0.167 44.739 45.100 -0.324 0.000 0.803 254 G HN 0.793 nan 8.290 nan 0.000 0.482 255 G N -0.852 107.701 108.800 -0.411 0.000 2.485 255 G HA2 0.130 4.093 3.960 0.004 0.000 0.221 255 G HA3 0.130 4.093 3.960 0.004 0.000 0.221 255 G C 1.461 176.238 174.900 -0.205 0.000 1.115 255 G CA 2.549 47.480 45.100 -0.282 0.000 0.751 255 G HN 1.231 nan 8.290 nan 0.000 0.567 256 E N 1.292 121.382 120.200 -0.182 0.000 2.150 256 E HA -0.134 4.218 4.350 0.004 0.000 0.193 256 E C 2.009 178.542 176.600 -0.111 0.000 0.985 256 E CA 1.481 57.825 56.400 -0.094 0.000 0.814 256 E CB -0.665 28.991 29.700 -0.073 0.000 0.752 256 E HN 0.567 nan 8.360 nan 0.000 0.466 257 D N -0.609 119.644 120.400 -0.246 0.000 2.144 257 D HA -0.073 4.569 4.640 0.004 0.000 0.200 257 D C 1.715 177.999 176.300 -0.028 0.000 0.978 257 D CA 1.139 55.033 54.000 -0.176 0.000 0.833 257 D CB -0.171 40.492 40.800 -0.228 0.000 0.961 257 D HN 0.484 nan 8.370 nan 0.000 0.470 258 F N 1.874 121.856 119.950 0.052 0.000 2.234 258 F HA -0.061 4.468 4.527 0.004 0.000 0.299 258 F C 2.096 177.994 175.800 0.163 0.000 1.087 258 F CA 0.364 58.404 58.000 0.068 0.000 1.340 258 F CB -0.946 38.186 39.000 0.221 0.000 1.031 258 F HN -0.177 nan 8.300 nan 0.000 0.500 259 D N -0.049 120.523 120.400 0.287 0.000 2.097 259 D HA -0.195 4.448 4.640 0.004 0.000 0.195 259 D C 2.202 178.586 176.300 0.140 0.000 0.989 259 D CA 1.265 55.388 54.000 0.204 0.000 0.827 259 D CB -0.525 40.344 40.800 0.116 0.000 0.966 259 D HN 0.182 nan 8.370 nan 0.000 0.456 260 Q N 0.634 120.484 119.800 0.083 0.000 2.096 260 Q HA -0.124 4.218 4.340 0.004 0.000 0.204 260 Q C 1.910 177.941 176.000 0.051 0.000 0.982 260 Q CA 1.419 57.251 55.803 0.049 0.000 0.850 260 Q CB 0.034 28.777 28.738 0.008 0.000 0.901 260 Q HN 0.050 nan 8.270 nan 0.000 0.422 261 R N -0.582 119.946 120.500 0.047 0.000 2.091 261 R HA -0.070 4.272 4.340 0.004 0.000 0.238 261 R C 2.241 178.554 176.300 0.022 0.000 1.136 261 R CA 1.468 57.571 56.100 0.005 0.000 0.959 261 R CB -0.966 29.297 30.300 -0.062 0.000 0.856 261 R HN 0.268 nan 8.270 nan 0.000 0.437 262 V N 1.154 121.120 119.914 0.085 0.000 2.548 262 V HA -0.183 3.940 4.120 0.004 0.000 0.249 262 V C 2.517 178.694 176.094 0.138 0.000 1.055 262 V CA 1.190 63.553 62.300 0.104 0.000 1.065 262 V CB -0.386 31.592 31.823 0.258 0.000 0.681 262 V HN 0.165 nan 8.190 nan 0.000 0.462 263 M N -0.564 119.126 119.600 0.151 0.000 2.086 263 M HA -0.131 4.351 4.480 0.004 0.000 0.261 263 M C 2.304 178.679 176.300 0.124 0.000 1.067 263 M CA 1.645 57.037 55.300 0.152 0.000 1.116 263 M CB -1.093 31.564 32.600 0.096 0.000 1.348 263 M HN 0.306 nan 8.290 nan 0.000 0.407 264 E N -0.642 119.605 120.200 0.079 0.000 2.077 264 E HA -0.221 4.132 4.350 0.004 0.000 0.193 264 E C 1.914 178.548 176.600 0.057 0.000 0.989 264 E CA 1.484 57.920 56.400 0.060 0.000 0.800 264 E CB -0.772 28.949 29.700 0.035 0.000 0.746 264 E HN 0.621 nan 8.360 nan 0.000 0.452 265 H N -0.453 118.558 119.070 -0.098 0.000 2.352 265 H HA -0.132 4.427 4.556 0.005 0.000 0.299 265 H C 1.701 176.937 175.328 -0.154 0.000 1.097 265 H CA 1.813 57.741 56.048 -0.201 0.000 1.311 265 H CB -0.272 29.260 29.762 -0.384 0.000 1.377 265 H HN 0.055 nan 8.280 nan 0.000 0.504 266 F N -0.340 119.643 119.950 0.055 0.000 2.367 266 F HA 0.048 4.578 4.527 0.005 0.000 0.298 266 F C 2.351 178.227 175.800 0.126 0.000 1.094 266 F CA 0.560 58.599 58.000 0.066 0.000 1.409 266 F CB -0.412 38.701 39.000 0.188 0.000 1.064 266 F HN 0.196 nan 8.300 nan 0.000 0.528 267 I N -0.118 120.597 120.570 0.243 0.000 2.202 267 I HA -0.301 3.872 4.170 0.004 0.000 0.242 267 I C 2.407 178.628 176.117 0.173 0.000 1.091 267 I CA 1.351 62.772 61.300 0.203 0.000 1.368 267 I CB -0.412 37.658 38.000 0.118 0.000 1.058 267 I HN 0.013 nan 8.210 nan 0.000 0.410 268 K N 0.345 120.798 120.400 0.089 0.000 2.001 268 K HA -0.256 4.067 4.320 0.004 0.000 0.214 268 K C 2.124 178.751 176.600 0.045 0.000 1.050 268 K CA 1.709 58.023 56.287 0.045 0.000 0.934 268 K CB -0.465 32.036 32.500 0.001 0.000 0.718 268 K HN 0.100 nan 8.250 nan 0.000 0.443 269 L N 0.356 121.577 121.223 -0.003 0.000 2.042 269 L HA -0.221 4.121 4.340 0.004 0.000 0.210 269 L C 2.159 179.096 176.870 0.113 0.000 1.076 269 L CA 1.679 56.521 54.840 0.003 0.000 0.749 269 L CB -0.602 41.409 42.059 -0.080 0.000 0.893 269 L HN 0.201 nan 8.230 nan 0.000 0.432 270 Y N 0.152 120.513 120.300 0.102 0.000 2.242 270 Y HA -0.255 4.296 4.550 0.002 0.000 0.291 270 Y C 2.674 178.621 175.900 0.078 0.000 1.137 270 Y CA 2.137 60.311 58.100 0.124 0.000 1.181 270 Y CB -0.117 38.515 38.460 0.288 0.000 0.989 270 Y HN 0.215 nan 8.280 nan 0.000 0.527 271 K N 0.203 120.690 120.400 0.145 0.000 2.063 271 K HA -0.251 4.071 4.320 0.004 0.000 0.208 271 K C 2.154 178.740 176.600 -0.023 0.000 1.048 271 K CA 1.952 58.266 56.287 0.045 0.000 0.928 271 K CB -0.145 32.390 32.500 0.059 0.000 0.713 271 K HN 0.184 nan 8.250 nan 0.000 0.442 272 K N 0.078 120.468 120.400 -0.017 0.000 2.314 272 K HA -0.001 4.322 4.320 0.004 0.000 0.198 272 K C 1.611 178.176 176.600 -0.059 0.000 1.045 272 K CA 0.692 56.962 56.287 -0.030 0.000 0.988 272 K CB 0.321 32.813 32.500 -0.013 0.000 0.783 272 K HN 0.010 nan 8.250 nan 0.000 0.484 273 K N -0.746 119.598 120.400 -0.095 0.000 2.228 273 K HA -0.034 4.288 4.320 0.004 0.000 0.202 273 K C 1.443 177.941 176.600 -0.169 0.000 1.051 273 K CA 1.581 57.794 56.287 -0.124 0.000 0.960 273 K CB 0.442 32.860 32.500 -0.137 0.000 0.743 273 K HN 0.227 nan 8.250 nan 0.000 0.458 274 T N -4.925 109.484 114.554 -0.243 0.000 3.058 274 T HA 0.246 4.599 4.350 0.004 0.000 0.278 274 T C 1.287 175.910 174.700 -0.129 0.000 0.974 274 T CA 0.478 62.435 62.100 -0.238 0.000 0.893 274 T CB 1.042 69.633 68.868 -0.461 0.000 1.138 274 T HN 0.251 nan 8.240 nan 0.000 0.529 275 G N 2.223 110.969 108.800 -0.091 0.000 2.304 275 G HA2 -0.274 3.688 3.960 0.004 0.000 0.252 275 G HA3 -0.274 3.688 3.960 0.004 0.000 0.252 275 G C 0.034 174.937 174.900 0.006 0.000 1.014 275 G CA 0.239 45.323 45.100 -0.027 0.000 0.619 275 G HN 0.696 nan 8.290 nan 0.000 0.525 276 K N 1.526 121.927 120.400 0.002 0.000 2.349 276 K HA 0.365 4.688 4.320 0.004 0.000 0.288 276 K C -0.867 175.759 176.600 0.044 0.000 1.058 276 K CA -0.308 56.033 56.287 0.091 0.000 0.953 276 K CB 1.049 33.684 32.500 0.225 0.000 0.997 276 K HN 0.202 nan 8.250 nan 0.000 0.477 277 D N 3.332 123.727 120.400 -0.007 0.000 2.317 277 D HA 0.043 4.686 4.640 0.004 0.000 0.234 277 D C 0.574 176.721 176.300 -0.254 0.000 1.112 277 D CA -0.581 53.388 54.000 -0.052 0.000 0.840 277 D CB 1.434 42.233 40.800 -0.003 0.000 1.078 277 D HN 0.305 nan 8.370 nan 0.000 0.486 278 V N 2.614 122.342 119.914 -0.310 0.000 3.621 278 V HA 0.229 4.351 4.120 0.004 0.000 0.285 278 V C 2.035 177.997 176.094 -0.220 0.000 1.346 278 V CA 0.149 62.126 62.300 -0.538 0.000 1.104 278 V CB -0.326 31.123 31.823 -0.623 0.000 0.913 278 V HN 0.448 nan 8.190 nan 0.000 0.432 279 R N 1.711 122.152 120.500 -0.099 0.000 2.103 279 R HA -0.142 4.200 4.340 0.004 0.000 0.242 279 R C 2.135 178.424 176.300 -0.018 0.000 1.142 279 R CA 2.488 58.567 56.100 -0.034 0.000 0.960 279 R CB -0.265 30.032 30.300 -0.005 0.000 0.858 279 R HN 0.602 nan 8.270 nan 0.000 0.439 280 K N 0.475 120.870 120.400 -0.007 0.000 2.404 280 K HA -0.004 4.318 4.320 0.004 0.000 0.194 280 K C -0.029 176.587 176.600 0.027 0.000 1.023 280 K CA 0.781 57.078 56.287 0.017 0.000 1.094 280 K CB -0.062 32.456 32.500 0.031 0.000 0.841 280 K HN 0.245 nan 8.250 nan 0.000 0.523 281 D N 1.058 121.468 120.400 0.016 0.000 2.422 281 D HA 0.093 4.735 4.640 0.004 0.000 0.227 281 D C 0.145 176.440 176.300 -0.009 0.000 1.190 281 D CA -0.514 53.506 54.000 0.033 0.000 0.905 281 D CB 0.312 41.182 40.800 0.116 0.000 1.034 281 D HN 0.151 nan 8.370 nan 0.000 0.507 282 N N 2.943 121.647 118.700 0.007 0.000 2.289 282 N HA -0.181 4.562 4.740 0.004 0.000 0.184 282 N C 1.967 177.475 175.510 -0.003 0.000 1.016 282 N CA 1.214 54.269 53.050 0.007 0.000 0.872 282 N CB -0.197 38.305 38.487 0.025 0.000 0.973 282 N HN 0.522 nan 8.380 nan 0.000 0.433 283 R N 1.161 121.656 120.500 -0.009 0.000 2.066 283 R HA 0.195 4.538 4.340 0.004 0.000 0.232 283 R C 2.366 178.642 176.300 -0.040 0.000 1.131 283 R CA 1.556 57.648 56.100 -0.015 0.000 0.955 283 R CB -1.427 28.865 30.300 -0.013 0.000 0.851 283 R HN 0.345 nan 8.270 nan 0.000 0.432 284 A N 0.478 123.234 122.820 -0.107 0.000 1.877 284 A HA -0.016 4.306 4.320 0.004 0.000 0.216 284 A C 2.596 180.129 177.584 -0.084 0.000 1.186 284 A CA 1.814 53.688 52.037 -0.271 0.000 0.620 284 A CB -0.658 17.965 19.000 -0.627 0.000 0.822 284 A HN 0.351 nan 8.150 nan 0.000 0.443 285 V N -0.095 119.783 119.914 -0.061 0.000 2.332 285 V HA -0.315 3.807 4.120 0.004 0.000 0.248 285 V C 3.294 179.400 176.094 0.020 0.000 1.055 285 V CA 2.762 65.065 62.300 0.004 0.000 1.038 285 V CB -1.530 30.292 31.823 -0.001 0.000 0.651 285 V HN 0.811 nan 8.190 nan 0.000 0.450 286 Q N -0.148 119.658 119.800 0.009 0.000 2.124 286 Q HA -0.280 4.062 4.340 0.004 0.000 0.202 286 Q C 2.213 178.216 176.000 0.005 0.000 0.977 286 Q CA 2.246 58.052 55.803 0.005 0.000 0.850 286 Q CB -0.591 28.148 28.738 0.002 0.000 0.901 286 Q HN 0.686 nan 8.270 nan 0.000 0.429 287 K N -0.593 119.823 120.400 0.027 0.000 2.025 287 K HA -0.011 4.311 4.320 0.004 0.000 0.207 287 K C 2.041 178.636 176.600 -0.008 0.000 1.049 287 K CA 1.169 57.478 56.287 0.036 0.000 0.933 287 K CB -0.249 32.310 32.500 0.099 0.000 0.714 287 K HN 0.372 nan 8.250 nan 0.000 0.438 288 L N 1.468 122.705 121.223 0.023 0.000 2.042 288 L HA -0.170 4.172 4.340 0.004 0.000 0.210 288 L C 2.239 179.046 176.870 -0.105 0.000 1.076 288 L CA 1.730 56.477 54.840 -0.155 0.000 0.749 288 L CB -0.485 41.510 42.059 -0.108 0.000 0.893 288 L HN 0.125 nan 8.230 nan 0.000 0.432 289 R N -0.829 119.651 120.500 -0.033 0.000 2.081 289 R HA -0.155 4.187 4.340 0.004 0.000 0.235 289 R C 2.444 178.729 176.300 -0.025 0.000 1.131 289 R CA 1.544 57.635 56.100 -0.014 0.000 0.960 289 R CB -0.161 30.136 30.300 -0.005 0.000 0.856 289 R HN 0.338 nan 8.270 nan 0.000 0.436 290 R N 0.000 120.478 120.500 -0.037 0.000 2.091 290 R HA -0.119 4.223 4.340 0.004 0.000 0.238 290 R C 2.141 178.412 176.300 -0.049 0.000 1.136 290 R CA 1.501 57.577 56.100 -0.040 0.000 0.959 290 R CB -0.142 30.135 30.300 -0.039 0.000 0.856 290 R HN 0.266 nan 8.270 nan 0.000 0.437 291 E N 0.223 120.375 120.200 -0.080 0.000 2.107 291 E HA -0.085 4.267 4.350 0.004 0.000 0.191 291 E C 2.189 178.744 176.600 -0.076 0.000 0.982 291 E CA 0.739 57.080 56.400 -0.099 0.000 0.809 291 E CB -0.150 29.444 29.700 -0.176 0.000 0.756 291 E HN 0.115 nan 8.360 nan 0.000 0.459 292 V N 1.564 121.445 119.914 -0.055 0.000 2.295 292 V HA -0.266 3.857 4.120 0.004 0.000 0.246 292 V C 2.510 178.613 176.094 0.014 0.000 1.049 292 V CA 2.124 64.437 62.300 0.021 0.000 1.024 292 V CB -0.474 31.401 31.823 0.086 0.000 0.648 292 V HN 0.218 nan 8.190 nan 0.000 0.447 293 E N 1.075 121.280 120.200 0.008 0.000 2.038 293 E HA -0.284 4.069 4.350 0.004 0.000 0.195 293 E C 2.224 178.813 176.600 -0.018 0.000 1.000 293 E CA 2.198 58.604 56.400 0.010 0.000 0.803 293 E CB -0.430 29.278 29.700 0.012 0.000 0.750 293 E HN 0.542 nan 8.360 nan 0.000 0.448 294 K N -0.251 120.132 120.400 -0.029 0.000 2.032 294 K HA -0.185 4.137 4.320 0.004 0.000 0.209 294 K C 2.081 178.648 176.600 -0.056 0.000 1.048 294 K CA 1.545 57.809 56.287 -0.039 0.000 0.927 294 K CB -0.425 32.051 32.500 -0.039 0.000 0.712 294 K HN 0.198 nan 8.250 nan 0.000 0.441 295 A N 1.763 124.547 122.820 -0.059 0.000 1.873 295 A HA -0.264 4.059 4.320 0.004 0.000 0.218 295 A C 2.104 179.595 177.584 -0.155 0.000 1.193 295 A CA 2.123 54.115 52.037 -0.075 0.000 0.629 295 A CB -0.729 18.250 19.000 -0.035 0.000 0.826 295 A HN 0.484 nan 8.150 nan 0.000 0.447 296 K N -0.504 119.777 120.400 -0.199 0.000 2.020 296 K HA -0.235 4.088 4.320 0.004 0.000 0.212 296 K C 2.291 178.728 176.600 -0.270 0.000 1.050 296 K CA 1.868 57.921 56.287 -0.391 0.000 0.929 296 K CB -0.234 32.127 32.500 -0.232 0.000 0.714 296 K HN 0.455 nan 8.250 nan 0.000 0.443 297 R N -0.233 120.190 120.500 -0.129 0.000 2.091 297 R HA -0.123 4.219 4.340 0.004 0.000 0.238 297 R C 2.396 178.641 176.300 -0.093 0.000 1.136 297 R CA 1.375 57.427 56.100 -0.081 0.000 0.959 297 R CB -0.357 29.915 30.300 -0.047 0.000 0.856 297 R HN 0.313 nan 8.270 nan 0.000 0.437 298 A N 0.874 123.635 122.820 -0.098 0.000 1.969 298 A HA -0.072 4.250 4.320 0.004 0.000 0.218 298 A C 1.999 179.522 177.584 -0.102 0.000 1.169 298 A CA 0.989 52.978 52.037 -0.080 0.000 0.635 298 A CB -0.348 18.615 19.000 -0.062 0.000 0.810 298 A HN 0.195 nan 8.150 nan 0.000 0.445 299 L N -0.168 120.957 121.223 -0.163 0.000 2.622 299 L HA -0.024 4.319 4.340 0.004 0.000 0.233 299 L C 2.141 178.916 176.870 -0.159 0.000 1.156 299 L CA 0.486 55.217 54.840 -0.181 0.000 0.866 299 L CB -0.146 41.750 42.059 -0.270 0.000 0.980 299 L HN 0.250 nan 8.230 nan 0.000 0.448 300 S N -0.684 114.940 115.700 -0.127 0.000 2.489 300 S HA -0.063 4.409 4.470 0.004 0.000 0.228 300 S C 1.639 176.192 174.600 -0.079 0.000 0.995 300 S CA 1.182 59.331 58.200 -0.084 0.000 0.934 300 S CB 0.058 63.227 63.200 -0.052 0.000 0.771 300 S HN 0.605 nan 8.310 nan 0.000 0.522 301 S N 0.274 115.929 115.700 -0.075 0.000 2.960 301 S HA 0.289 4.761 4.470 0.004 0.000 0.256 301 S C -0.202 174.381 174.600 -0.028 0.000 1.017 301 S CA -0.770 57.401 58.200 -0.048 0.000 1.144 301 S CB 0.117 63.300 63.200 -0.029 0.000 1.109 301 S HN 0.547 nan 8.310 nan 0.000 0.638 302 Q N -0.437 119.329 119.800 -0.056 0.000 2.630 302 Q HA 0.465 4.808 4.340 0.004 0.000 0.295 302 Q C -1.017 174.943 176.000 -0.066 0.000 0.944 302 Q CA -0.889 54.922 55.803 0.014 0.000 0.766 302 Q CB 0.273 29.033 28.738 0.037 0.000 1.471 302 Q HN 0.236 nan 8.270 nan 0.000 0.416 303 H N -0.473 118.600 119.070 0.005 0.000 2.575 303 H HA 0.152 4.710 4.556 0.004 0.000 0.267 303 H C -0.381 174.962 175.328 0.024 0.000 0.966 303 H CA 0.934 56.993 56.048 0.017 0.000 1.165 303 H CB 0.802 30.575 29.762 0.018 0.000 1.433 303 H HN 0.563 nan 8.280 nan 0.000 0.544 304 Q N -0.320 119.542 119.800 0.104 0.000 2.340 304 Q HA 0.742 5.084 4.340 0.004 0.000 0.276 304 Q C -1.689 174.333 176.000 0.036 0.000 1.048 304 Q CA -1.405 54.441 55.803 0.072 0.000 0.832 304 Q CB 2.575 31.359 28.738 0.077 0.000 1.373 304 Q HN 0.068 nan 8.270 nan 0.000 0.409 305 A N 2.057 124.896 122.820 0.032 0.000 2.374 305 A HA 0.754 5.076 4.320 0.004 0.000 0.305 305 A C -1.124 176.472 177.584 0.019 0.000 1.053 305 A CA -0.789 51.254 52.037 0.010 0.000 0.726 305 A CB 1.697 20.687 19.000 -0.018 0.000 1.229 305 A HN 0.707 nan 8.150 nan 0.000 0.431 306 R N 1.182 121.685 120.500 0.005 0.000 2.441 306 R HA 0.621 4.964 4.340 0.004 0.000 0.284 306 R C -1.059 175.232 176.300 -0.016 0.000 1.070 306 R CA 0.027 56.126 56.100 -0.001 0.000 1.047 306 R CB 0.382 30.680 30.300 -0.004 0.000 1.016 306 R HN 0.626 nan 8.270 nan 0.000 0.477 307 I N 3.514 124.072 120.570 -0.020 0.000 2.448 307 I HA 0.260 4.433 4.170 0.004 0.000 0.281 307 I C -0.664 175.470 176.117 0.029 0.000 1.027 307 I CA -0.204 61.070 61.300 -0.043 0.000 1.111 307 I CB 1.555 39.490 38.000 -0.109 0.000 1.236 307 I HN 0.502 nan 8.210 nan 0.000 0.452 308 E N 7.257 127.455 120.200 -0.003 0.000 2.244 308 E HA 0.563 4.915 4.350 0.004 0.000 0.260 308 E C -1.113 175.484 176.600 -0.005 0.000 0.884 308 E CA -0.537 55.881 56.400 0.029 0.000 0.777 308 E CB 2.810 32.516 29.700 0.010 0.000 1.197 308 E HN 0.434 nan 8.360 nan 0.000 0.416 309 I N 2.713 123.289 120.570 0.010 0.000 2.418 309 I HA 0.195 4.368 4.170 0.004 0.000 0.287 309 I C 0.010 176.184 176.117 0.095 0.000 1.008 309 I CA -0.530 60.775 61.300 0.009 0.000 1.104 309 I CB 1.669 39.623 38.000 -0.077 0.000 1.264 309 I HN 0.339 nan 8.210 nan 0.000 0.438 310 E N 3.915 124.167 120.200 0.086 0.000 2.343 310 E HA 0.243 4.596 4.350 0.004 0.000 0.269 310 E C 0.016 176.695 176.600 0.132 0.000 1.047 310 E CA -0.286 56.175 56.400 0.101 0.000 0.874 310 E CB 0.795 30.533 29.700 0.064 0.000 1.033 310 E HN 0.624 nan 8.360 nan 0.000 0.409 311 S N 1.647 117.432 115.700 0.142 0.000 3.336 311 S HA -0.254 4.219 4.470 0.004 0.000 0.362 311 S C 0.316 175.036 174.600 0.199 0.000 0.941 311 S CA 0.476 58.763 58.200 0.145 0.000 1.297 311 S CB -1.421 61.826 63.200 0.079 0.000 0.915 311 S HN 0.624 nan 8.310 nan 0.000 0.527 312 F N 0.523 120.532 119.950 0.097 0.000 2.113 312 F HA 0.118 4.646 4.527 0.001 0.000 0.297 312 F C 0.806 176.705 175.800 0.165 0.000 1.103 312 F CA 1.069 59.116 58.000 0.078 0.000 1.248 312 F CB 0.224 39.260 39.000 0.060 0.000 0.999 312 F HN 0.521 nan 8.300 nan 0.000 0.475 313 Y N 0.935 121.214 120.300 -0.036 0.000 2.348 313 Y HA 0.205 4.758 4.550 0.006 0.000 0.321 313 Y C -0.133 175.790 175.900 0.040 0.000 1.163 313 Y CA -1.726 56.295 58.100 -0.132 0.000 1.070 313 Y CB 0.485 38.818 38.460 -0.212 0.000 1.250 313 Y HN 0.285 nan 8.280 nan 0.000 0.425 314 E N 4.130 124.081 120.200 -0.415 0.000 2.403 314 E HA -0.295 4.057 4.350 0.004 0.000 0.241 314 E C 1.130 177.687 176.600 -0.072 0.000 1.201 314 E CA 1.206 57.427 56.400 -0.299 0.000 0.721 314 E CB -1.241 28.230 29.700 -0.381 0.000 1.245 314 E HN 1.334 nan 8.360 nan 0.000 0.392 315 G N 0.180 108.976 108.800 -0.008 0.000 2.225 315 G HA2 -0.390 3.572 3.960 0.004 0.000 0.254 315 G HA3 -0.390 3.572 3.960 0.004 0.000 0.254 315 G C 0.113 175.078 174.900 0.109 0.000 0.988 315 G CA 0.545 45.671 45.100 0.044 0.000 0.625 315 G HN 0.422 nan 8.290 nan 0.000 0.527 316 E N 1.390 121.695 120.200 0.176 0.000 2.313 316 E HA 0.445 4.797 4.350 0.004 0.000 0.276 316 E C -0.077 176.729 176.600 0.344 0.000 1.031 316 E CA -0.541 56.008 56.400 0.249 0.000 0.857 316 E CB 0.477 30.365 29.700 0.313 0.000 1.040 316 E HN 0.277 nan 8.360 nan 0.000 0.408 317 D N 2.257 122.823 120.400 0.276 0.000 2.383 317 D HA 0.196 4.839 4.640 0.004 0.000 0.248 317 D C -0.901 175.597 176.300 0.330 0.000 1.170 317 D CA 0.004 54.162 54.000 0.264 0.000 0.977 317 D CB 0.565 41.452 40.800 0.145 0.000 1.120 317 D HN 0.302 nan 8.370 nan 0.000 0.481 318 F N 0.092 120.057 119.950 0.024 0.000 2.529 318 F HA 0.403 4.932 4.527 0.003 0.000 0.320 318 F C -0.718 174.989 175.800 -0.155 0.000 1.118 318 F CA -0.369 57.543 58.000 -0.146 0.000 0.915 318 F CB 1.637 40.198 39.000 -0.730 0.000 1.161 318 F HN 0.101 nan 8.300 nan 0.000 0.445 319 S N 5.240 120.642 115.700 -0.496 0.000 2.689 319 S HA 0.553 5.025 4.470 0.004 0.000 0.274 319 S C -1.810 172.525 174.600 -0.442 0.000 1.176 319 S CA -0.481 57.550 58.200 -0.282 0.000 1.014 319 S CB 0.868 63.990 63.200 -0.129 0.000 1.071 319 S HN 0.706 nan 8.310 nan 0.000 0.478 320 E N 1.952 121.971 120.200 -0.302 0.000 2.375 320 E HA 0.322 4.675 4.350 0.004 0.000 0.280 320 E C -1.322 175.243 176.600 -0.059 0.000 0.972 320 E CA -0.669 55.598 56.400 -0.222 0.000 0.782 320 E CB 2.026 31.497 29.700 -0.382 0.000 1.229 320 E HN 0.483 nan 8.360 nan 0.000 0.439 321 T N 1.767 116.342 114.554 0.034 0.000 2.767 321 T HA 0.381 4.734 4.350 0.004 0.000 0.284 321 T C -0.467 174.349 174.700 0.194 0.000 0.973 321 T CA -0.490 61.658 62.100 0.081 0.000 0.996 321 T CB 0.406 69.311 68.868 0.062 0.000 0.927 321 T HN 0.135 nan 8.240 nan 0.000 0.456 322 L N 5.415 126.762 121.223 0.207 0.000 2.265 322 L HA 0.494 4.836 4.340 0.004 0.000 0.289 322 L C 0.685 177.650 176.870 0.159 0.000 1.033 322 L CA -0.251 54.752 54.840 0.272 0.000 0.814 322 L CB 0.766 43.023 42.059 0.329 0.000 1.203 322 L HN 0.762 nan 8.230 nan 0.000 0.423 323 T N 1.183 115.828 114.554 0.151 0.000 2.882 323 T HA 0.277 4.630 4.350 0.004 0.000 0.287 323 T C 1.179 175.958 174.700 0.132 0.000 1.014 323 T CA -0.398 61.776 62.100 0.122 0.000 1.049 323 T CB 0.936 69.870 68.868 0.111 0.000 1.001 323 T HN 0.737 nan 8.240 nan 0.000 0.525 324 R N 0.961 121.525 120.500 0.108 0.000 2.081 324 R HA -0.090 4.253 4.340 0.004 0.000 0.235 324 R C 2.483 178.879 176.300 0.160 0.000 1.131 324 R CA 1.509 57.680 56.100 0.118 0.000 0.960 324 R CB -0.988 29.298 30.300 -0.022 0.000 0.856 324 R HN 0.859 nan 8.270 nan 0.000 0.436 325 A N 1.242 124.131 122.820 0.114 0.000 1.877 325 A HA -0.221 4.101 4.320 0.004 0.000 0.216 325 A C 2.057 179.668 177.584 0.045 0.000 1.186 325 A CA 1.841 53.923 52.037 0.075 0.000 0.620 325 A CB -0.467 18.572 19.000 0.065 0.000 0.822 325 A HN 0.264 nan 8.150 nan 0.000 0.443 326 K N -0.665 119.766 120.400 0.051 0.000 2.057 326 K HA -0.134 4.188 4.320 0.004 0.000 0.207 326 K C 1.601 178.194 176.600 -0.012 0.000 1.049 326 K CA 1.704 57.981 56.287 -0.016 0.000 0.931 326 K CB -0.752 31.739 32.500 -0.014 0.000 0.714 326 K HN 0.363 nan 8.250 nan 0.000 0.440 327 F N 1.765 121.682 119.950 -0.055 0.000 2.126 327 F HA -0.160 4.369 4.527 0.004 0.000 0.299 327 F C 1.638 177.406 175.800 -0.053 0.000 1.096 327 F CA 1.956 59.931 58.000 -0.042 0.000 1.255 327 F CB -0.173 38.840 39.000 0.022 0.000 0.997 327 F HN 0.204 nan 8.300 nan 0.000 0.479 328 E N -0.232 119.908 120.200 -0.101 0.000 2.072 328 E HA -0.225 4.128 4.350 0.004 0.000 0.190 328 E C 2.198 178.654 176.600 -0.240 0.000 0.982 328 E CA 1.112 57.427 56.400 -0.142 0.000 0.803 328 E CB -0.371 29.351 29.700 0.037 0.000 0.755 328 E HN 0.559 nan 8.360 nan 0.000 0.453 329 E N 1.084 121.182 120.200 -0.170 0.000 2.070 329 E HA -0.233 4.120 4.350 0.004 0.000 0.197 329 E C 2.100 178.548 176.600 -0.253 0.000 1.004 329 E CA 1.004 57.297 56.400 -0.178 0.000 0.805 329 E CB -0.071 29.550 29.700 -0.132 0.000 0.744 329 E HN 0.214 nan 8.360 nan 0.000 0.451 330 L N 0.668 121.709 121.223 -0.304 0.000 2.191 330 L HA -0.147 4.195 4.340 0.004 0.000 0.212 330 L C 1.719 178.359 176.870 -0.385 0.000 1.103 330 L CA 0.773 55.425 54.840 -0.314 0.000 0.769 330 L CB -0.185 41.692 42.059 -0.303 0.000 0.908 330 L HN 0.155 nan 8.230 nan 0.000 0.438 331 N N -0.979 117.351 118.700 -0.616 0.000 2.204 331 N HA 0.071 4.813 4.740 0.004 0.000 0.219 331 N C 1.506 176.470 175.510 -0.911 0.000 1.151 331 N CA 0.005 52.505 53.050 -0.915 0.000 0.867 331 N CB 0.613 38.117 38.487 -1.638 0.000 1.043 331 N HN 0.308 nan 8.380 nan 0.000 0.516 332 M N 1.583 120.877 119.600 -0.510 0.000 2.082 332 M HA -0.231 4.251 4.480 0.004 0.000 0.258 332 M C 1.483 177.663 176.300 -0.201 0.000 1.069 332 M CA 2.011 57.141 55.300 -0.283 0.000 1.102 332 M CB 0.049 32.548 32.600 -0.169 0.000 1.336 332 M HN 0.017 nan 8.290 nan 0.000 0.404 333 D N -0.022 120.263 120.400 -0.191 0.000 2.149 333 D HA -0.165 4.477 4.640 0.004 0.000 0.201 333 D C 2.026 178.272 176.300 -0.091 0.000 0.972 333 D CA 1.243 55.179 54.000 -0.106 0.000 0.835 333 D CB -0.943 39.806 40.800 -0.086 0.000 0.966 333 D HN 0.476 nan 8.370 nan 0.000 0.476 334 L N -0.712 120.407 121.223 -0.172 0.000 2.056 334 L HA -0.126 4.217 4.340 0.004 0.000 0.207 334 L C 2.594 179.477 176.870 0.021 0.000 1.078 334 L CA 0.893 55.688 54.840 -0.076 0.000 0.749 334 L CB -0.375 41.652 42.059 -0.054 0.000 0.901 334 L HN -0.099 nan 8.230 nan 0.000 0.433 335 F N 0.332 120.180 119.950 -0.171 0.000 2.102 335 F HA -0.147 4.383 4.527 0.004 0.000 0.298 335 F C 2.734 178.471 175.800 -0.105 0.000 1.105 335 F CA 1.072 58.951 58.000 -0.202 0.000 1.239 335 F CB -0.957 37.874 39.000 -0.281 0.000 0.991 335 F HN -0.031 nan 8.300 nan 0.000 0.474 336 R N 0.124 120.694 120.500 0.116 0.000 2.152 336 R HA -0.122 4.221 4.340 0.004 0.000 0.232 336 R C 2.231 178.570 176.300 0.065 0.000 1.117 336 R CA 1.460 57.601 56.100 0.068 0.000 0.981 336 R CB -0.610 29.713 30.300 0.039 0.000 0.870 336 R HN 0.354 nan 8.270 nan 0.000 0.451 337 S N -0.026 115.710 115.700 0.061 0.000 2.555 337 S HA -0.082 4.390 4.470 0.004 0.000 0.230 337 S C 1.828 176.487 174.600 0.098 0.000 0.978 337 S CA 1.183 59.425 58.200 0.070 0.000 0.934 337 S CB -0.215 63.021 63.200 0.060 0.000 0.766 337 S HN 0.401 nan 8.310 nan 0.000 0.533 338 T N -0.793 113.803 114.554 0.069 0.000 3.085 338 T HA 0.155 4.507 4.350 0.004 0.000 0.263 338 T C 1.652 176.498 174.700 0.242 0.000 1.127 338 T CA 0.310 62.430 62.100 0.034 0.000 1.103 338 T CB -0.392 68.332 68.868 -0.239 0.000 0.921 338 T HN 0.247 nan 8.240 nan 0.000 0.510 339 M N 0.843 120.511 119.600 0.113 0.000 2.419 339 M HA 0.242 4.724 4.480 0.004 0.000 0.264 339 M C 2.029 178.319 176.300 -0.016 0.000 1.082 339 M CA 0.801 56.081 55.300 -0.033 0.000 1.119 339 M CB -0.760 31.823 32.600 -0.029 0.000 1.398 339 M HN 0.334 nan 8.290 nan 0.000 0.453 340 K N 0.252 120.699 120.400 0.078 0.000 2.057 340 K HA -0.096 4.226 4.320 0.004 0.000 0.206 340 K C -0.677 175.958 176.600 0.058 0.000 1.050 340 K CA 1.178 57.509 56.287 0.072 0.000 0.935 340 K CB -0.931 31.614 32.500 0.076 0.000 0.715 340 K HN 0.202 nan 8.250 nan 0.000 0.439 341 P HA -0.063 nan 4.420 nan 0.000 0.222 341 P C 1.195 178.489 177.300 -0.011 0.000 1.153 341 P CA 0.731 63.838 63.100 0.012 0.000 0.798 341 P CB 0.198 31.862 31.700 -0.060 0.000 0.796 342 V N -0.209 119.704 119.914 -0.002 0.000 2.343 342 V HA -0.258 3.864 4.120 0.004 0.000 0.247 342 V C 2.625 178.685 176.094 -0.056 0.000 1.051 342 V CA 1.882 64.144 62.300 -0.064 0.000 1.036 342 V CB -1.183 30.469 31.823 -0.286 0.000 0.654 342 V HN 0.101 nan 8.190 nan 0.000 0.451 343 Q N 0.339 120.117 119.800 -0.037 0.000 2.119 343 Q HA -0.173 4.170 4.340 0.004 0.000 0.201 343 Q C 2.179 178.237 176.000 0.097 0.000 0.972 343 Q CA 1.725 57.612 55.803 0.141 0.000 0.847 343 Q CB -0.213 28.646 28.738 0.201 0.000 0.903 343 Q HN 0.583 nan 8.270 nan 0.000 0.433 344 K N -0.565 119.868 120.400 0.055 0.000 2.057 344 K HA -0.125 4.197 4.320 0.004 0.000 0.207 344 K C 2.007 178.632 176.600 0.042 0.000 1.049 344 K CA 1.582 57.894 56.287 0.041 0.000 0.931 344 K CB -0.343 32.168 32.500 0.018 0.000 0.714 344 K HN 0.319 nan 8.250 nan 0.000 0.440 345 V N -0.491 119.446 119.914 0.038 0.000 2.490 345 V HA -0.189 3.933 4.120 0.004 0.000 0.250 345 V C 1.926 178.066 176.094 0.077 0.000 1.061 345 V CA 1.402 63.730 62.300 0.047 0.000 1.064 345 V CB -0.725 31.123 31.823 0.042 0.000 0.670 345 V HN 0.179 nan 8.190 nan 0.000 0.461 346 L N -0.003 121.284 121.223 0.107 0.000 2.005 346 L HA -0.111 4.232 4.340 0.004 0.000 0.207 346 L C 2.891 179.815 176.870 0.090 0.000 1.072 346 L CA 2.237 57.153 54.840 0.125 0.000 0.744 346 L CB -0.716 41.450 42.059 0.178 0.000 0.895 346 L HN 0.325 nan 8.230 nan 0.000 0.433 347 E N 0.273 120.520 120.200 0.078 0.000 2.021 347 E HA -0.264 4.088 4.350 0.004 0.000 0.200 347 E C 1.829 178.458 176.600 0.048 0.000 1.015 347 E CA 1.775 58.209 56.400 0.057 0.000 0.824 347 E CB -0.145 29.585 29.700 0.050 0.000 0.762 347 E HN 0.425 nan 8.360 nan 0.000 0.454 348 D N -0.125 120.301 120.400 0.044 0.000 2.182 348 D HA -0.123 4.519 4.640 0.004 0.000 0.201 348 D C 1.945 178.268 176.300 0.039 0.000 0.986 348 D CA 1.443 55.465 54.000 0.036 0.000 0.847 348 D CB -0.287 40.531 40.800 0.029 0.000 0.942 348 D HN 0.153 nan 8.370 nan 0.000 0.467 349 S N -0.243 115.486 115.700 0.048 0.000 2.605 349 S HA -0.008 4.465 4.470 0.004 0.000 0.217 349 S C 0.270 174.900 174.600 0.049 0.000 0.958 349 S CA 0.166 58.395 58.200 0.050 0.000 0.919 349 S CB 0.209 63.443 63.200 0.058 0.000 0.780 349 S HN -0.038 nan 8.310 nan 0.000 0.507 350 D N 0.254 120.683 120.400 0.048 0.000 2.689 350 D HA -0.133 4.509 4.640 0.004 0.000 0.237 350 D C -0.743 175.586 176.300 0.049 0.000 1.148 350 D CA 0.714 54.741 54.000 0.044 0.000 0.656 350 D CB -1.691 39.130 40.800 0.034 0.000 1.050 350 D HN 0.617 nan 8.370 nan 0.000 0.426 351 L N -0.296 120.965 121.223 0.064 0.000 2.323 351 L HA 0.529 4.871 4.340 0.004 0.000 0.265 351 L C 0.816 177.736 176.870 0.083 0.000 1.012 351 L CA -1.131 53.752 54.840 0.072 0.000 0.820 351 L CB 1.820 43.931 42.059 0.086 0.000 1.334 351 L HN -0.197 nan 8.230 nan 0.000 0.427 352 K N 0.378 120.825 120.400 0.079 0.000 2.087 352 K HA 0.233 4.555 4.320 0.004 0.000 0.255 352 K C 0.654 177.332 176.600 0.129 0.000 0.988 352 K CA -0.750 55.583 56.287 0.077 0.000 0.915 352 K CB 1.250 33.778 32.500 0.047 0.000 1.043 352 K HN 0.467 nan 8.250 nan 0.000 0.457 353 K N -0.124 120.354 120.400 0.131 0.000 2.286 353 K HA -0.178 4.144 4.320 0.004 0.000 0.203 353 K C 1.392 178.159 176.600 0.278 0.000 1.045 353 K CA 1.965 58.414 56.287 0.269 0.000 0.935 353 K CB -0.159 32.375 32.500 0.057 0.000 0.737 353 K HN 0.513 nan 8.250 nan 0.000 0.460 354 S N 1.013 116.796 115.700 0.139 0.000 2.461 354 S HA -0.072 4.401 4.470 0.004 0.000 0.228 354 S C 1.193 175.839 174.600 0.076 0.000 1.005 354 S CA 0.705 58.963 58.200 0.096 0.000 0.942 354 S CB -0.052 63.179 63.200 0.051 0.000 0.776 354 S HN 0.265 nan 8.310 nan 0.000 0.514 355 D N 1.386 121.838 120.400 0.086 0.000 2.363 355 D HA 0.118 4.760 4.640 0.004 0.000 0.220 355 D C 0.132 176.465 176.300 0.055 0.000 0.994 355 D CA 0.318 54.355 54.000 0.063 0.000 0.890 355 D CB 0.002 40.841 40.800 0.066 0.000 0.906 355 D HN 0.387 nan 8.370 nan 0.000 0.530 356 I N 1.967 122.577 120.570 0.067 0.000 2.352 356 I HA 0.024 4.197 4.170 0.004 0.000 0.290 356 I C 1.144 177.216 176.117 -0.075 0.000 1.036 356 I CA -0.043 61.250 61.300 -0.011 0.000 1.336 356 I CB 1.147 39.096 38.000 -0.086 0.000 1.407 356 I HN -0.215 nan 8.210 nan 0.000 0.497 357 D N 4.085 124.446 120.400 -0.066 0.000 2.277 357 D HA 0.029 4.671 4.640 0.004 0.000 0.209 357 D C 0.168 176.407 176.300 -0.102 0.000 0.970 357 D CA 0.926 54.887 54.000 -0.065 0.000 0.874 357 D CB 0.975 41.755 40.800 -0.034 0.000 0.982 357 D HN 0.504 nan 8.370 nan 0.000 0.504 358 E N 0.607 120.734 120.200 -0.121 0.000 2.275 358 E HA 0.429 4.781 4.350 0.004 0.000 0.270 358 E C -0.467 176.013 176.600 -0.200 0.000 0.882 358 E CA -0.452 55.860 56.400 -0.147 0.000 0.758 358 E CB 2.830 32.476 29.700 -0.091 0.000 1.195 358 E HN 0.023 nan 8.360 nan 0.000 0.419 359 I N 1.914 122.332 120.570 -0.253 0.000 2.355 359 I HA 0.302 4.474 4.170 0.004 0.000 0.288 359 I C -0.433 175.561 176.117 -0.204 0.000 0.999 359 I CA -1.032 60.119 61.300 -0.248 0.000 1.163 359 I CB 1.528 39.328 38.000 -0.332 0.000 1.316 359 I HN 0.073 nan 8.210 nan 0.000 0.454 360 V N 7.536 127.377 119.914 -0.122 0.000 2.384 360 V HA 0.439 4.561 4.120 0.004 0.000 0.287 360 V C -0.078 176.034 176.094 0.030 0.000 1.020 360 V CA -0.552 61.672 62.300 -0.127 0.000 0.850 360 V CB 1.705 33.484 31.823 -0.073 0.000 0.987 360 V HN 0.489 nan 8.190 nan 0.000 0.436 361 L N 6.447 127.689 121.223 0.032 0.000 2.305 361 L HA 0.820 5.162 4.340 0.004 0.000 0.284 361 L C -0.344 176.628 176.870 0.170 0.000 1.013 361 L CA -0.619 54.311 54.840 0.151 0.000 0.819 361 L CB 1.675 43.772 42.059 0.064 0.000 1.227 361 L HN 0.623 nan 8.230 nan 0.000 0.417 362 V N -0.282 119.754 119.914 0.203 0.000 3.160 362 V HA 1.065 5.187 4.120 0.004 0.000 0.310 362 V C -0.028 176.155 176.094 0.148 0.000 1.181 362 V CA -0.518 61.874 62.300 0.154 0.000 1.047 362 V CB 1.486 33.387 31.823 0.129 0.000 1.068 362 V HN 0.956 nan 8.190 nan 0.000 0.441 363 G N 0.085 108.949 108.800 0.108 0.000 2.712 363 G HA2 0.338 4.300 3.960 0.004 0.000 0.686 363 G HA3 0.338 4.300 3.960 0.004 0.000 0.686 363 G C 0.553 175.515 174.900 0.102 0.000 1.181 363 G CA -0.172 44.992 45.100 0.106 0.000 0.762 363 G HN 1.987 nan 8.290 nan 0.000 0.641 364 G N -0.098 108.754 108.800 0.086 0.000 2.448 364 G HA2 0.054 4.016 3.960 0.004 0.000 0.219 364 G HA3 0.054 4.016 3.960 0.004 0.000 0.219 364 G C 1.935 176.897 174.900 0.103 0.000 1.127 364 G CA 1.977 47.117 45.100 0.067 0.000 0.766 364 G HN 1.334 nan 8.290 nan 0.000 0.552 365 S N 0.272 116.063 115.700 0.153 0.000 2.522 365 S HA -0.066 4.406 4.470 0.004 0.000 0.227 365 S C 2.502 177.204 174.600 0.171 0.000 0.986 365 S CA 1.376 59.704 58.200 0.213 0.000 0.929 365 S CB -0.176 63.217 63.200 0.322 0.000 0.769 365 S HN 0.694 nan 8.310 nan 0.000 0.529 366 T N 0.291 114.938 114.554 0.154 0.000 3.113 366 T HA 0.083 4.435 4.350 0.004 0.000 0.263 366 T C 1.479 176.207 174.700 0.046 0.000 1.143 366 T CA 0.260 62.435 62.100 0.125 0.000 1.090 366 T CB -0.250 68.724 68.868 0.177 0.000 0.922 366 T HN 0.288 nan 8.240 nan 0.000 0.521 367 R N 0.539 121.067 120.500 0.046 0.000 2.241 367 R HA 0.174 4.516 4.340 0.004 0.000 0.224 367 R C 0.560 176.852 176.300 -0.014 0.000 1.101 367 R CA 0.419 56.527 56.100 0.012 0.000 0.995 367 R CB -0.553 29.755 30.300 0.013 0.000 0.870 367 R HN 0.481 nan 8.270 nan 0.000 0.463 368 I N 2.585 123.146 120.570 -0.015 0.000 2.587 368 I HA -0.028 4.144 4.170 0.004 0.000 0.284 368 I C -1.488 174.543 176.117 -0.143 0.000 1.134 368 I CA -1.445 59.816 61.300 -0.065 0.000 1.410 368 I CB 0.832 38.759 38.000 -0.122 0.000 1.392 368 I HN -0.186 nan 8.210 nan 0.000 0.545 369 P HA -0.163 nan 4.420 nan 0.000 0.216 369 P C 1.497 178.698 177.300 -0.165 0.000 1.153 369 P CA 1.012 64.042 63.100 -0.118 0.000 0.848 369 P CB 0.199 31.845 31.700 -0.090 0.000 0.787 370 K N -0.396 119.869 120.400 -0.224 0.000 2.152 370 K HA -0.128 4.194 4.320 0.004 0.000 0.206 370 K C 1.873 178.243 176.600 -0.383 0.000 1.048 370 K CA 1.281 57.397 56.287 -0.285 0.000 0.933 370 K CB -0.935 31.363 32.500 -0.337 0.000 0.721 370 K HN -0.042 nan 8.250 nan 0.000 0.447 371 I N 0.782 121.057 120.570 -0.492 0.000 2.193 371 I HA -0.204 3.968 4.170 0.004 0.000 0.240 371 I C 2.205 178.141 176.117 -0.303 0.000 1.084 371 I CA 1.373 62.425 61.300 -0.413 0.000 1.365 371 I CB -1.148 36.656 38.000 -0.326 0.000 1.064 371 I HN 0.326 nan 8.210 nan 0.000 0.410 372 Q N 0.058 119.720 119.800 -0.230 0.000 2.152 372 Q HA -0.288 4.055 4.340 0.004 0.000 0.206 372 Q C 2.271 178.185 176.000 -0.144 0.000 0.985 372 Q CA 2.073 57.770 55.803 -0.177 0.000 0.863 372 Q CB -0.149 28.518 28.738 -0.118 0.000 0.904 372 Q HN 0.501 nan 8.270 nan 0.000 0.422 373 Q N -0.079 119.641 119.800 -0.133 0.000 2.123 373 Q HA -0.123 4.219 4.340 0.004 0.000 0.199 373 Q C 1.970 177.927 176.000 -0.072 0.000 0.966 373 Q CA 0.735 56.487 55.803 -0.085 0.000 0.845 373 Q CB 0.091 28.784 28.738 -0.075 0.000 0.907 373 Q HN 0.406 nan 8.270 nan 0.000 0.439 374 L N -0.242 120.916 121.223 -0.108 0.000 2.056 374 L HA -0.156 4.187 4.340 0.004 0.000 0.207 374 L C 2.370 179.212 176.870 -0.048 0.000 1.078 374 L CA 0.649 55.447 54.840 -0.069 0.000 0.749 374 L CB -0.258 41.747 42.059 -0.090 0.000 0.901 374 L HN 0.112 nan 8.230 nan 0.000 0.433 375 V N 0.020 119.846 119.914 -0.147 0.000 2.295 375 V HA -0.319 3.803 4.120 0.004 0.000 0.246 375 V C 2.551 178.726 176.094 0.136 0.000 1.049 375 V CA 1.865 64.101 62.300 -0.106 0.000 1.024 375 V CB -0.554 31.049 31.823 -0.366 0.000 0.648 375 V HN 0.442 nan 8.190 nan 0.000 0.447 376 K N 0.085 120.519 120.400 0.056 0.000 2.032 376 K HA -0.252 4.071 4.320 0.004 0.000 0.209 376 K C 2.145 178.813 176.600 0.113 0.000 1.048 376 K CA 2.092 58.437 56.287 0.097 0.000 0.927 376 K CB -0.133 32.378 32.500 0.017 0.000 0.712 376 K HN 0.540 nan 8.250 nan 0.000 0.441 377 E N -0.452 119.785 120.200 0.062 0.000 2.106 377 E HA -0.173 4.179 4.350 0.004 0.000 0.192 377 E C 1.727 178.345 176.600 0.030 0.000 0.984 377 E CA 1.020 57.443 56.400 0.037 0.000 0.806 377 E CB -0.152 29.557 29.700 0.015 0.000 0.750 377 E HN 0.312 nan 8.360 nan 0.000 0.458 378 F N -0.072 119.811 119.950 -0.113 0.000 2.161 378 F HA -0.156 4.374 4.527 0.004 0.000 0.300 378 F C 0.889 176.467 175.800 -0.370 0.000 1.089 378 F CA 1.092 58.938 58.000 -0.257 0.000 1.282 378 F CB 0.147 38.929 39.000 -0.363 0.000 1.010 378 F HN -0.084 nan 8.300 nan 0.000 0.485 379 F N 1.498 121.526 119.950 0.129 0.000 2.898 379 F HA 0.236 4.765 4.527 0.004 0.000 0.290 379 F C 0.425 176.212 175.800 -0.021 0.000 1.195 379 F CA -0.521 57.505 58.000 0.043 0.000 1.387 379 F CB -1.525 37.532 39.000 0.096 0.000 0.976 379 F HN -0.070 nan 8.300 nan 0.000 0.510 380 N N 0.810 119.533 118.700 0.039 0.000 2.707 380 N HA -0.221 4.521 4.740 0.004 0.000 0.253 380 N C 1.195 176.732 175.510 0.045 0.000 0.998 380 N CA 0.722 53.781 53.050 0.015 0.000 0.751 380 N CB -1.045 37.439 38.487 -0.005 0.000 0.920 380 N HN 0.697 nan 8.380 nan 0.000 0.539 381 G N -0.976 107.860 108.800 0.061 0.000 2.176 381 G HA2 -0.377 3.586 3.960 0.004 0.000 0.232 381 G HA3 -0.377 3.586 3.960 0.004 0.000 0.232 381 G C 0.091 175.016 174.900 0.042 0.000 0.986 381 G CA 0.320 45.444 45.100 0.040 0.000 0.643 381 G HN 0.646 nan 8.290 nan 0.000 0.522 382 K N 1.030 121.474 120.400 0.074 0.000 2.412 382 K HA 0.430 4.753 4.320 0.004 0.000 0.281 382 K C 0.258 176.851 176.600 -0.012 0.000 1.027 382 K CA -0.189 56.111 56.287 0.021 0.000 0.989 382 K CB 0.369 32.868 32.500 -0.000 0.000 0.935 382 K HN 0.162 nan 8.250 nan 0.000 0.475 383 E N 5.171 125.347 120.200 -0.041 0.000 2.354 383 E HA 0.178 4.531 4.350 0.004 0.000 0.269 383 E C -2.169 174.372 176.600 -0.099 0.000 1.036 383 E CA -1.747 54.619 56.400 -0.056 0.000 0.876 383 E CB 0.763 30.434 29.700 -0.048 0.000 1.009 383 E HN 0.445 nan 8.360 nan 0.000 0.416 384 P HA 0.131 nan 4.420 nan 0.000 0.276 384 P C -0.746 176.441 177.300 -0.189 0.000 1.261 384 P CA -0.537 62.466 63.100 -0.161 0.000 0.800 384 P CB 0.834 32.449 31.700 -0.141 0.000 1.066 385 S N 0.385 115.898 115.700 -0.310 0.000 2.584 385 S HA 0.182 4.654 4.470 0.004 0.000 0.270 385 S C 1.183 175.596 174.600 -0.311 0.000 1.346 385 S CA -0.366 57.573 58.200 -0.435 0.000 1.018 385 S CB 0.670 63.300 63.200 -0.950 0.000 0.899 385 S HN 0.439 nan 8.310 nan 0.000 0.542 386 R N 0.407 120.876 120.500 -0.052 0.000 2.646 386 R HA 0.125 4.468 4.340 0.004 0.000 0.226 386 R C 2.157 178.590 176.300 0.222 0.000 0.928 386 R CA 0.452 56.614 56.100 0.104 0.000 1.010 386 R CB -0.413 29.905 30.300 0.030 0.000 1.516 386 R HN 0.743 nan 8.270 nan 0.000 0.621 387 G N 1.446 110.420 108.800 0.289 0.000 2.527 387 G HA2 -0.080 3.883 3.960 0.004 0.000 0.219 387 G HA3 -0.080 3.883 3.960 0.004 0.000 0.219 387 G C 0.458 175.295 174.900 -0.105 0.000 1.117 387 G CA 0.797 45.938 45.100 0.069 0.000 0.759 387 G HN -0.007 nan 8.290 nan 0.000 0.556 388 I N -0.335 120.125 120.570 -0.182 0.000 2.569 388 I HA 0.222 4.394 4.170 0.004 0.000 0.296 388 I C -0.385 175.628 176.117 -0.173 0.000 1.028 388 I CA -1.369 59.687 61.300 -0.407 0.000 1.082 388 I CB 1.878 39.312 38.000 -0.943 0.000 1.264 388 I HN -0.193 nan 8.210 nan 0.000 0.429 389 N N 7.762 126.365 118.700 -0.161 0.000 2.423 389 N HA 0.061 4.803 4.740 0.004 0.000 0.275 389 N C -1.635 173.843 175.510 -0.054 0.000 1.283 389 N CA -1.285 51.718 53.050 -0.078 0.000 0.932 389 N CB 0.950 39.395 38.487 -0.070 0.000 1.185 389 N HN 0.322 nan 8.380 nan 0.000 0.483 390 P HA -0.145 nan 4.420 nan 0.000 0.220 390 P C -0.000 177.312 177.300 0.021 0.000 1.144 390 P CA 1.239 64.360 63.100 0.035 0.000 0.800 390 P CB 0.208 31.943 31.700 0.058 0.000 0.772 391 D N -1.404 118.991 120.400 -0.009 0.000 2.349 391 D HA -0.005 4.638 4.640 0.004 0.000 0.214 391 D C 1.397 177.681 176.300 -0.027 0.000 1.063 391 D CA 0.233 54.221 54.000 -0.020 0.000 0.847 391 D CB -0.399 40.363 40.800 -0.064 0.000 0.933 391 D HN 0.215 nan 8.370 nan 0.000 0.513 392 E N -0.204 119.980 120.200 -0.027 0.000 2.490 392 E HA 0.287 4.639 4.350 0.004 0.000 0.209 392 E C 1.807 178.413 176.600 0.010 0.000 0.971 392 E CA 0.171 56.563 56.400 -0.012 0.000 0.988 392 E CB 0.441 30.133 29.700 -0.014 0.000 1.029 392 E HN 0.272 nan 8.360 nan 0.000 0.496 393 A N 1.008 123.811 122.820 -0.028 0.000 1.908 393 A HA -0.169 4.153 4.320 0.004 0.000 0.218 393 A C 2.349 179.945 177.584 0.020 0.000 1.181 393 A CA 1.262 53.266 52.037 -0.055 0.000 0.627 393 A CB -0.609 18.357 19.000 -0.056 0.000 0.818 393 A HN 0.116 nan 8.150 nan 0.000 0.445 394 V N -0.303 119.622 119.914 0.018 0.000 2.307 394 V HA -0.229 3.893 4.120 0.004 0.000 0.245 394 V C 3.060 179.163 176.094 0.015 0.000 1.045 394 V CA 1.892 64.196 62.300 0.007 0.000 1.024 394 V CB -1.223 30.592 31.823 -0.013 0.000 0.651 394 V HN 0.628 nan 8.190 nan 0.000 0.449 395 A N -1.036 121.798 122.820 0.023 0.000 1.908 395 A HA -0.287 4.035 4.320 0.004 0.000 0.218 395 A C 2.156 179.768 177.584 0.046 0.000 1.181 395 A CA 2.177 54.224 52.037 0.018 0.000 0.627 395 A CB -0.788 18.215 19.000 0.006 0.000 0.818 395 A HN 0.629 nan 8.150 nan 0.000 0.445 396 Y N 0.609 120.876 120.300 -0.055 0.000 2.145 396 Y HA -0.067 4.485 4.550 0.004 0.000 0.286 396 Y C 2.540 178.423 175.900 -0.027 0.000 1.145 396 Y CA 1.616 59.688 58.100 -0.047 0.000 1.148 396 Y CB -0.725 37.684 38.460 -0.085 0.000 0.981 396 Y HN 0.250 nan 8.280 nan 0.000 0.507 397 G N -0.464 108.461 108.800 0.209 0.000 2.418 397 G HA2 -0.265 3.698 3.960 0.004 0.000 0.217 397 G HA3 -0.265 3.698 3.960 0.004 0.000 0.217 397 G C 1.812 176.719 174.900 0.012 0.000 1.158 397 G CA 0.957 46.118 45.100 0.102 0.000 0.771 397 G HN 0.592 nan 8.290 nan 0.000 0.545 398 A N 1.288 124.105 122.820 -0.005 0.000 1.877 398 A HA 0.246 4.568 4.320 0.004 0.000 0.216 398 A C 2.838 180.398 177.584 -0.039 0.000 1.186 398 A CA 2.304 54.322 52.037 -0.032 0.000 0.620 398 A CB -0.881 18.098 19.000 -0.034 0.000 0.822 398 A HN 0.834 nan 8.150 nan 0.000 0.443 399 A N -0.557 122.237 122.820 -0.044 0.000 1.940 399 A HA -0.025 4.298 4.320 0.004 0.000 0.219 399 A C 2.219 179.784 177.584 -0.033 0.000 1.176 399 A CA 1.892 53.900 52.037 -0.049 0.000 0.631 399 A CB -0.887 18.055 19.000 -0.097 0.000 0.814 399 A HN 0.413 nan 8.150 nan 0.000 0.446 400 V N -0.405 119.470 119.914 -0.065 0.000 2.307 400 V HA -0.280 3.842 4.120 0.004 0.000 0.245 400 V C 2.706 178.698 176.094 -0.170 0.000 1.045 400 V CA 2.307 64.530 62.300 -0.127 0.000 1.024 400 V CB -0.807 30.980 31.823 -0.060 0.000 0.651 400 V HN 0.714 nan 8.190 nan 0.000 0.449 401 Q N 0.609 120.352 119.800 -0.094 0.000 2.084 401 Q HA -0.161 4.182 4.340 0.004 0.000 0.202 401 Q C 2.157 178.103 176.000 -0.089 0.000 0.978 401 Q CA 2.144 57.897 55.803 -0.082 0.000 0.844 401 Q CB -0.618 28.090 28.738 -0.050 0.000 0.898 401 Q HN 0.586 nan 8.270 nan 0.000 0.426 402 A N -0.067 122.708 122.820 -0.075 0.000 1.927 402 A HA -0.187 4.136 4.320 0.004 0.000 0.220 402 A C 2.285 179.822 177.584 -0.080 0.000 1.185 402 A CA 1.930 53.927 52.037 -0.066 0.000 0.639 402 A CB -1.586 17.388 19.000 -0.044 0.000 0.820 402 A HN 0.590 nan 8.150 nan 0.000 0.451 403 G N -0.772 107.954 108.800 -0.123 0.000 2.421 403 G HA2 -0.106 3.856 3.960 0.004 0.000 0.216 403 G HA3 -0.106 3.856 3.960 0.004 0.000 0.216 403 G C 1.495 176.263 174.900 -0.221 0.000 1.171 403 G CA 1.220 46.198 45.100 -0.204 0.000 0.775 403 G HN 0.365 nan 8.290 nan 0.000 0.543 404 V N 1.106 120.882 119.914 -0.229 0.000 2.490 404 V HA -0.124 3.999 4.120 0.004 0.000 0.250 404 V C 2.848 178.881 176.094 -0.103 0.000 1.061 404 V CA 1.356 63.559 62.300 -0.161 0.000 1.064 404 V CB -0.381 31.366 31.823 -0.126 0.000 0.670 404 V HN 0.348 nan 8.190 nan 0.000 0.461 405 L N -0.391 120.784 121.223 -0.080 0.000 2.217 405 L HA -0.052 4.291 4.340 0.004 0.000 0.211 405 L C 2.231 179.080 176.870 -0.035 0.000 1.107 405 L CA 1.171 55.986 54.840 -0.041 0.000 0.783 405 L CB -0.444 41.600 42.059 -0.024 0.000 0.919 405 L HN 0.266 nan 8.230 nan 0.000 0.442 406 S N -0.442 115.227 115.700 -0.051 0.000 2.593 406 S HA 0.201 4.673 4.470 0.004 0.000 0.217 406 S C 1.328 175.823 174.600 -0.175 0.000 0.966 406 S CA 0.664 58.844 58.200 -0.032 0.000 0.914 406 S CB 0.555 63.770 63.200 0.025 0.000 0.776 406 S HN 0.621 nan 8.310 nan 0.000 0.523 407 G N 2.336 111.031 108.800 -0.175 0.000 2.131 407 G HA2 -0.159 3.804 3.960 0.004 0.000 0.201 407 G HA3 -0.159 3.804 3.960 0.004 0.000 0.201 407 G C -0.540 174.286 174.900 -0.124 0.000 1.000 407 G CA 0.003 44.987 45.100 -0.194 0.000 0.680 407 G HN 0.661 nan 8.290 nan 0.000 0.514 408 D N 0.000 120.331 120.400 -0.115 0.000 6.856 408 D HA 0.000 4.642 4.640 0.004 0.000 0.175 408 D CA 0.000 53.942 54.000 -0.096 0.000 0.868 408 D CB 0.000 40.821 40.800 0.034 0.000 0.688 408 D HN 0.000 nan 8.370 nan 0.000 0.683