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 3l49_1_D DATA FIRST_RESID 28 DATA SEQUENCE SLEGKTIGIT AIGTDHDWDL KAYQAQIAEI ERLGGTAIAL DAGRNDQTQV DATA SEQUENCE SQIQTLIAQK PDAIIEQLGN LDVLNPWLQK INDAGIPLFT VDTATPHAIN DATA SEQUENCE NTTSNNYSIG AELALQMVAD LGGKGNVLVF NGFYSVPVcK IRYDQMKYVL DATA SEQUENCE EAFPDVKIIE PELRDVIPNT IQSAYSNVTD MLTKYPNEGD VGAIWAcWDV DATA SEQUENCE PMIGATQALQ AAGRTDIRTY GVDGSPEFVE MVADPESPAG AVAAQQPSEI DATA SEQUENCE GKLAVQNVAR HLAGQEVKPF TFAPAVLITK EN 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 28 S HA 0.000 nan 4.470 nan 0.000 0.327 28 S C 0.000 174.582 174.600 -0.030 0.000 1.055 28 S CA 0.000 58.183 58.200 -0.028 0.000 1.107 28 S CB 0.000 63.185 63.200 -0.025 0.000 0.593 29 L N 1.314 122.517 121.223 -0.033 0.000 3.108 29 L HA 0.492 4.831 4.340 -0.001 0.000 0.251 29 L C 1.580 178.434 176.870 -0.026 0.000 1.315 29 L CA 0.294 55.114 54.840 -0.033 0.000 1.048 29 L CB -0.734 41.299 42.059 -0.044 0.000 1.432 29 L HN 0.966 nan 8.230 nan 0.000 0.543 30 E N 1.102 121.289 120.200 -0.022 0.000 2.130 30 E HA -0.144 4.205 4.350 -0.001 0.000 0.196 30 E C 1.629 178.219 176.600 -0.016 0.000 0.998 30 E CA 1.523 57.911 56.400 -0.019 0.000 0.806 30 E CB 0.272 29.962 29.700 -0.016 0.000 0.738 30 E HN 0.512 nan 8.360 nan 0.000 0.459 31 G N -0.402 108.389 108.800 -0.014 0.000 3.899 31 G HA2 0.106 4.066 3.960 -0.001 0.000 0.293 31 G HA3 0.106 4.066 3.960 -0.001 0.000 0.293 31 G C -0.464 174.430 174.900 -0.010 0.000 1.054 31 G CA -0.444 44.650 45.100 -0.011 0.000 0.846 31 G HN -0.131 nan 8.290 nan 0.000 0.525 32 K N 0.640 121.032 120.400 -0.013 0.000 2.207 32 K HA 0.556 4.875 4.320 -0.001 0.000 0.255 32 K C -0.901 175.690 176.600 -0.015 0.000 0.941 32 K CA -0.439 55.841 56.287 -0.011 0.000 0.825 32 K CB 2.017 34.508 32.500 -0.015 0.000 1.119 32 K HN -0.021 nan 8.250 nan 0.000 0.430 33 T N 2.488 117.038 114.554 -0.008 0.000 2.786 33 T HA 0.524 4.874 4.350 -0.001 0.000 0.283 33 T C -0.118 174.576 174.700 -0.009 0.000 0.992 33 T CA -0.563 61.531 62.100 -0.010 0.000 0.954 33 T CB 0.485 69.352 68.868 -0.003 0.000 0.934 33 T HN 0.268 nan 8.240 nan 0.000 0.440 34 I N 2.771 123.327 120.570 -0.024 0.000 2.410 34 I HA 0.475 4.644 4.170 -0.001 0.000 0.286 34 I C 0.862 176.963 176.117 -0.026 0.000 1.009 34 I CA -0.261 61.023 61.300 -0.026 0.000 1.111 34 I CB 1.631 39.595 38.000 -0.059 0.000 1.262 34 I HN 0.741 nan 8.210 nan 0.000 0.443 35 G N 6.777 115.575 108.800 -0.003 0.000 2.432 35 G HA2 0.639 4.599 3.960 -0.001 0.000 0.257 35 G HA3 0.639 4.599 3.960 -0.001 0.000 0.257 35 G C -0.459 174.441 174.900 -0.000 0.000 1.238 35 G CA -0.221 44.880 45.100 0.001 0.000 0.838 35 G HN 0.510 nan 8.290 nan 0.000 0.547 36 I N 0.820 121.384 120.570 -0.010 0.000 2.466 36 I HA 0.306 4.476 4.170 -0.001 0.000 0.289 36 I C -0.060 176.096 176.117 0.065 0.000 1.026 36 I CA -0.548 60.752 61.300 -0.000 0.000 1.078 36 I CB 2.638 40.575 38.000 -0.104 0.000 1.249 36 I HN 0.442 nan 8.210 nan 0.000 0.429 37 T N 5.657 120.262 114.554 0.086 0.000 2.833 37 T HA 0.786 5.135 4.350 -0.001 0.000 0.297 37 T C -0.593 174.178 174.700 0.119 0.000 1.015 37 T CA -0.355 61.803 62.100 0.097 0.000 0.963 37 T CB 0.605 69.505 68.868 0.053 0.000 0.955 37 T HN 0.666 nan 8.240 nan 0.000 0.449 38 A N 4.422 127.333 122.820 0.151 0.000 2.337 38 A HA 0.731 5.051 4.320 -0.001 0.000 0.331 38 A C 1.028 178.626 177.584 0.023 0.000 1.137 38 A CA -0.800 51.304 52.037 0.112 0.000 0.807 38 A CB 0.904 20.003 19.000 0.164 0.000 1.250 38 A HN 0.824 nan 8.150 nan 0.000 0.468 39 I N 0.435 121.006 120.570 0.001 0.000 2.353 39 I HA 0.273 4.442 4.170 -0.001 0.000 0.248 39 I C 0.924 177.008 176.117 -0.055 0.000 1.119 39 I CA 1.605 62.891 61.300 -0.024 0.000 1.417 39 I CB -0.062 37.924 38.000 -0.023 0.000 1.078 39 I HN 0.851 nan 8.210 nan 0.000 0.421 40 G N -1.814 106.933 108.800 -0.088 0.000 2.523 40 G HA2 0.418 4.378 3.960 -0.001 0.000 0.291 40 G HA3 0.418 4.378 3.960 -0.001 0.000 0.291 40 G C -0.402 174.383 174.900 -0.193 0.000 1.450 40 G CA 0.196 45.222 45.100 -0.123 0.000 0.790 40 G HN 0.059 nan 8.290 nan 0.000 0.496 41 T N -2.654 111.767 114.554 -0.223 0.000 3.339 41 T HA 0.242 4.592 4.350 -0.001 0.000 0.292 41 T C 0.644 175.269 174.700 -0.125 0.000 1.012 41 T CA 0.419 62.376 62.100 -0.239 0.000 0.937 41 T CB 0.805 69.447 68.868 -0.376 0.000 1.164 41 T HN 0.298 nan 8.240 nan 0.000 0.509 42 D N 2.673 123.044 120.400 -0.048 0.000 2.221 42 D HA -0.099 4.540 4.640 -0.001 0.000 0.204 42 D C 0.958 177.346 176.300 0.146 0.000 0.982 42 D CA 1.171 55.204 54.000 0.054 0.000 0.857 42 D CB 0.110 40.972 40.800 0.105 0.000 0.934 42 D HN 0.844 nan 8.370 nan 0.000 0.475 43 H N -2.697 116.410 119.070 0.062 0.000 2.907 43 H HA 0.275 4.830 4.556 -0.001 0.000 0.361 43 H C 0.500 175.899 175.328 0.118 0.000 1.194 43 H CA -0.465 55.646 56.048 0.106 0.000 1.152 43 H CB 0.857 30.731 29.762 0.187 0.000 1.867 43 H HN -0.213 nan 8.280 nan 0.000 0.561 44 D N 0.491 120.994 120.400 0.171 0.000 2.160 44 D HA -0.254 4.385 4.640 -0.001 0.000 0.189 44 D C 1.844 178.174 176.300 0.050 0.000 1.003 44 D CA 2.806 56.871 54.000 0.108 0.000 0.846 44 D CB -0.184 40.720 40.800 0.173 0.000 0.949 44 D HN 0.566 nan 8.370 nan 0.000 0.446 45 W N 0.811 122.066 121.300 -0.074 0.000 2.333 45 W HA -0.164 4.496 4.660 -0.001 0.000 0.316 45 W C 2.065 178.473 176.519 -0.185 0.000 1.215 45 W CA 1.943 59.237 57.345 -0.085 0.000 1.278 45 W CB -0.410 29.063 29.460 0.023 0.000 1.154 45 W HN 0.020 nan 8.180 nan 0.000 0.486 46 D N -0.007 120.383 120.400 -0.017 0.000 2.104 46 D HA -0.244 4.395 4.640 -0.001 0.000 0.194 46 D C 2.014 178.257 176.300 -0.095 0.000 0.994 46 D CA 1.878 55.858 54.000 -0.033 0.000 0.830 46 D CB -0.798 39.854 40.800 -0.247 0.000 0.959 46 D HN 0.136 nan 8.370 nan 0.000 0.452 47 L N 0.609 121.755 121.223 -0.128 0.000 2.017 47 L HA -0.144 4.196 4.340 -0.001 0.000 0.208 47 L C 1.894 178.736 176.870 -0.046 0.000 1.073 47 L CA 1.773 56.573 54.840 -0.068 0.000 0.745 47 L CB -0.255 41.769 42.059 -0.059 0.000 0.894 47 L HN -0.190 nan 8.230 nan 0.000 0.432 48 K N -0.336 119.989 120.400 -0.125 0.000 2.063 48 K HA -0.114 4.206 4.320 -0.001 0.000 0.208 48 K C 2.064 178.526 176.600 -0.230 0.000 1.048 48 K CA 1.637 57.820 56.287 -0.173 0.000 0.928 48 K CB -0.568 31.794 32.500 -0.230 0.000 0.713 48 K HN 0.511 nan 8.250 nan 0.000 0.442 49 A N -0.711 121.896 122.820 -0.355 0.000 1.929 49 A HA -0.145 4.174 4.320 -0.001 0.000 0.216 49 A C 2.102 179.619 177.584 -0.110 0.000 1.176 49 A CA 1.172 52.999 52.037 -0.350 0.000 0.628 49 A CB -0.754 17.882 19.000 -0.606 0.000 0.816 49 A HN 0.432 nan 8.150 nan 0.000 0.444 50 Y N 0.425 120.628 120.300 -0.161 0.000 2.145 50 Y HA -0.271 4.278 4.550 -0.001 0.000 0.286 50 Y C 2.659 178.507 175.900 -0.085 0.000 1.145 50 Y CA 2.367 60.411 58.100 -0.093 0.000 1.148 50 Y CB -0.190 38.226 38.460 -0.072 0.000 0.981 50 Y HN 0.397 nan 8.280 nan 0.000 0.507 51 Q N -0.470 119.356 119.800 0.042 0.000 2.124 51 Q HA -0.185 4.154 4.340 -0.001 0.000 0.202 51 Q C 2.472 178.416 176.000 -0.093 0.000 0.977 51 Q CA 1.265 57.047 55.803 -0.034 0.000 0.850 51 Q CB -0.310 28.430 28.738 0.002 0.000 0.901 51 Q HN 0.611 nan 8.270 nan 0.000 0.429 52 A N 0.836 123.595 122.820 -0.101 0.000 1.933 52 A HA -0.259 4.061 4.320 -0.001 0.000 0.218 52 A C 1.941 179.458 177.584 -0.112 0.000 1.175 52 A CA 1.439 53.414 52.037 -0.105 0.000 0.628 52 A CB -0.397 18.532 19.000 -0.120 0.000 0.814 52 A HN 0.340 nan 8.150 nan 0.000 0.444 53 Q N -0.361 119.357 119.800 -0.137 0.000 1.993 53 Q HA -0.128 4.211 4.340 -0.001 0.000 0.202 53 Q C 2.070 177.974 176.000 -0.160 0.000 0.984 53 Q CA 1.762 57.476 55.803 -0.148 0.000 0.837 53 Q CB -0.380 28.255 28.738 -0.171 0.000 0.902 53 Q HN 0.725 nan 8.270 nan 0.000 0.423 54 I N 0.837 121.280 120.570 -0.211 0.000 2.118 54 I HA -0.359 3.810 4.170 -0.001 0.000 0.241 54 I C 2.502 178.547 176.117 -0.120 0.000 1.070 54 I CA 1.156 62.344 61.300 -0.187 0.000 1.327 54 I CB -0.618 37.249 38.000 -0.221 0.000 1.034 54 I HN 0.225 nan 8.210 nan 0.000 0.405 55 A N 0.425 123.184 122.820 -0.101 0.000 1.884 55 A HA -0.327 3.992 4.320 -0.001 0.000 0.219 55 A C 2.229 179.772 177.584 -0.069 0.000 1.197 55 A CA 2.465 54.459 52.037 -0.073 0.000 0.637 55 A CB -0.739 18.223 19.000 -0.063 0.000 0.827 55 A HN 0.453 nan 8.150 nan 0.000 0.450 56 E N -0.082 120.072 120.200 -0.076 0.000 2.150 56 E HA -0.088 4.261 4.350 -0.001 0.000 0.193 56 E C 1.698 178.255 176.600 -0.072 0.000 0.985 56 E CA 1.048 57.407 56.400 -0.069 0.000 0.814 56 E CB -0.361 29.296 29.700 -0.071 0.000 0.752 56 E HN 0.674 nan 8.360 nan 0.000 0.466 57 I N 0.478 120.998 120.570 -0.084 0.000 2.142 57 I HA -0.256 3.913 4.170 -0.001 0.000 0.240 57 I C 2.162 178.241 176.117 -0.063 0.000 1.078 57 I CA 1.497 62.749 61.300 -0.080 0.000 1.343 57 I CB -0.298 37.647 38.000 -0.091 0.000 1.046 57 I HN 0.160 nan 8.210 nan 0.000 0.405 58 E N 0.311 120.475 120.200 -0.061 0.000 2.150 58 E HA -0.224 4.125 4.350 -0.001 0.000 0.193 58 E C 2.257 178.832 176.600 -0.041 0.000 0.985 58 E CA 0.652 57.023 56.400 -0.048 0.000 0.814 58 E CB -0.132 29.540 29.700 -0.047 0.000 0.752 58 E HN 0.332 nan 8.360 nan 0.000 0.466 59 R N 0.664 121.138 120.500 -0.043 0.000 2.148 59 R HA -0.058 4.282 4.340 -0.001 0.000 0.227 59 R C 1.456 177.736 176.300 -0.035 0.000 1.103 59 R CA 0.730 56.808 56.100 -0.037 0.000 0.983 59 R CB 0.090 30.368 30.300 -0.038 0.000 0.874 59 R HN 0.159 nan 8.270 nan 0.000 0.451 60 L N -0.363 120.836 121.223 -0.040 0.000 2.741 60 L HA 0.285 4.624 4.340 -0.001 0.000 0.237 60 L C 0.742 177.591 176.870 -0.034 0.000 1.178 60 L CA 0.230 55.048 54.840 -0.037 0.000 0.973 60 L CB 0.900 42.933 42.059 -0.043 0.000 1.255 60 L HN 0.392 nan 8.230 nan 0.000 0.498 61 G N 0.187 108.968 108.800 -0.032 0.000 2.147 61 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.244 61 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.244 61 G C 0.378 175.260 174.900 -0.029 0.000 1.005 61 G CA 0.006 45.089 45.100 -0.028 0.000 0.713 61 G HN 0.540 nan 8.290 nan 0.000 0.515 62 G N -1.053 107.726 108.800 -0.035 0.000 2.537 62 G HA2 0.825 4.784 3.960 -0.001 0.000 0.323 62 G HA3 0.825 4.784 3.960 -0.001 0.000 0.323 62 G C 0.130 175.008 174.900 -0.037 0.000 1.207 62 G CA 0.384 45.463 45.100 -0.035 0.000 0.976 62 G HN 1.255 nan 8.290 nan 0.000 0.487 63 T N -1.716 112.818 114.554 -0.033 0.000 2.767 63 T HA 0.629 4.978 4.350 -0.001 0.000 0.288 63 T C 0.165 174.839 174.700 -0.043 0.000 0.963 63 T CA -0.238 61.842 62.100 -0.034 0.000 1.019 63 T CB 1.413 70.266 68.868 -0.024 0.000 0.923 63 T HN 0.966 nan 8.240 nan 0.000 0.468 64 A N 5.043 127.831 122.820 -0.054 0.000 2.276 64 A HA 0.598 4.917 4.320 -0.001 0.000 0.300 64 A C 0.154 177.702 177.584 -0.060 0.000 1.235 64 A CA -0.906 51.087 52.037 -0.073 0.000 0.867 64 A CB 0.043 18.981 19.000 -0.103 0.000 1.137 64 A HN 0.978 nan 8.150 nan 0.000 0.527 65 I N 3.539 124.078 120.570 -0.051 0.000 2.460 65 I HA 0.541 4.711 4.170 -0.001 0.000 0.277 65 I C -0.098 176.001 176.117 -0.029 0.000 1.057 65 I CA -0.164 61.118 61.300 -0.030 0.000 1.179 65 I CB 0.474 38.466 38.000 -0.014 0.000 1.329 65 I HN 0.636 nan 8.210 nan 0.000 0.478 66 A N 8.218 131.018 122.820 -0.034 0.000 2.318 66 A HA 0.786 5.105 4.320 -0.001 0.000 0.324 66 A C -1.157 176.501 177.584 0.123 0.000 1.170 66 A CA -0.564 51.456 52.037 -0.029 0.000 0.810 66 A CB 1.142 19.992 19.000 -0.249 0.000 1.198 66 A HN 0.716 nan 8.150 nan 0.000 0.484 67 L N 2.043 123.372 121.223 0.177 0.000 2.365 67 L HA 0.474 4.813 4.340 -0.001 0.000 0.273 67 L C -0.915 176.064 176.870 0.181 0.000 1.000 67 L CA -0.804 54.129 54.840 0.155 0.000 0.819 67 L CB 2.146 44.247 42.059 0.069 0.000 1.284 67 L HN 0.703 nan 8.230 nan 0.000 0.418 68 D N 1.773 122.208 120.400 0.059 0.000 2.408 68 D HA 0.418 5.058 4.640 -0.001 0.000 0.243 68 D C 0.237 176.503 176.300 -0.056 0.000 1.075 68 D CA -0.410 53.537 54.000 -0.087 0.000 0.832 68 D CB 2.427 43.093 40.800 -0.223 0.000 1.162 68 D HN 0.584 nan 8.370 nan 0.000 0.515 69 A N 2.425 125.212 122.820 -0.054 0.000 2.251 69 A HA 0.400 4.719 4.320 -0.001 0.000 0.209 69 A C 1.520 179.080 177.584 -0.041 0.000 1.187 69 A CA 0.642 52.654 52.037 -0.042 0.000 0.823 69 A CB -0.403 18.576 19.000 -0.035 0.000 0.846 69 A HN 1.054 nan 8.150 nan 0.000 0.486 70 G N -0.504 108.263 108.800 -0.055 0.000 2.198 70 G HA2 -0.305 3.655 3.960 -0.001 0.000 0.260 70 G HA3 -0.305 3.655 3.960 -0.001 0.000 0.260 70 G C 0.459 175.348 174.900 -0.018 0.000 1.025 70 G CA 0.319 45.396 45.100 -0.040 0.000 0.769 70 G HN 0.618 nan 8.290 nan 0.000 0.507 71 R N -1.669 118.820 120.500 -0.018 0.000 3.776 71 R HA -0.170 4.170 4.340 -0.001 0.000 0.312 71 R C 0.014 176.324 176.300 0.017 0.000 1.181 71 R CA 1.286 57.390 56.100 0.006 0.000 0.836 71 R CB -2.267 28.051 30.300 0.030 0.000 1.324 71 R HN 0.784 nan 8.270 nan 0.000 0.501 72 N N 0.817 119.518 118.700 0.001 0.000 2.399 72 N HA 0.116 4.855 4.740 -0.001 0.000 0.280 72 N C 0.261 175.765 175.510 -0.010 0.000 1.008 72 N CA -0.397 52.653 53.050 0.000 0.000 0.894 72 N CB 1.156 39.638 38.487 -0.008 0.000 1.273 72 N HN -0.151 nan 8.380 nan 0.000 0.486 73 D N 2.165 122.565 120.400 -0.000 0.000 2.144 73 D HA -0.140 4.499 4.640 -0.001 0.000 0.200 73 D C 1.239 177.517 176.300 -0.038 0.000 0.978 73 D CA 1.458 55.455 54.000 -0.005 0.000 0.833 73 D CB 0.372 41.184 40.800 0.020 0.000 0.961 73 D HN 0.590 nan 8.370 nan 0.000 0.470 74 Q N -0.034 119.743 119.800 -0.037 0.000 2.119 74 Q HA -0.049 4.291 4.340 -0.001 0.000 0.201 74 Q C 2.022 177.960 176.000 -0.104 0.000 0.972 74 Q CA 1.240 57.003 55.803 -0.067 0.000 0.847 74 Q CB -0.290 28.426 28.738 -0.037 0.000 0.903 74 Q HN 0.184 nan 8.270 nan 0.000 0.433 75 T N -0.007 114.502 114.554 -0.075 0.000 2.708 75 T HA -0.235 4.114 4.350 -0.001 0.000 0.266 75 T C 1.622 176.260 174.700 -0.103 0.000 1.037 75 T CA 1.528 63.580 62.100 -0.079 0.000 1.146 75 T CB -0.247 68.591 68.868 -0.050 0.000 0.865 75 T HN 0.397 nan 8.240 nan 0.000 0.435 76 Q N 0.526 120.270 119.800 -0.093 0.000 2.050 76 Q HA -0.123 4.217 4.340 -0.001 0.000 0.202 76 Q C 2.340 178.231 176.000 -0.183 0.000 0.980 76 Q CA 1.378 57.123 55.803 -0.096 0.000 0.840 76 Q CB -0.389 28.316 28.738 -0.055 0.000 0.898 76 Q HN 0.317 nan 8.270 nan 0.000 0.424 77 V N 0.945 120.693 119.914 -0.278 0.000 2.278 77 V HA -0.348 3.771 4.120 -0.001 0.000 0.251 77 V C 2.440 178.154 176.094 -0.632 0.000 1.062 77 V CA 2.270 64.208 62.300 -0.604 0.000 1.038 77 V CB -0.839 30.606 31.823 -0.630 0.000 0.646 77 V HN 0.667 nan 8.190 nan 0.000 0.447 78 S N -1.210 114.256 115.700 -0.389 0.000 2.436 78 S HA -0.179 4.290 4.470 -0.001 0.000 0.228 78 S C 1.819 176.308 174.600 -0.185 0.000 1.014 78 S CA 1.045 59.073 58.200 -0.287 0.000 0.950 78 S CB -0.315 62.774 63.200 -0.184 0.000 0.784 78 S HN 0.686 nan 8.310 nan 0.000 0.504 79 Q N 0.556 120.267 119.800 -0.149 0.000 2.230 79 Q HA 0.157 4.496 4.340 -0.001 0.000 0.202 79 Q C 1.981 177.940 176.000 -0.068 0.000 0.963 79 Q CA 1.187 56.940 55.803 -0.083 0.000 0.866 79 Q CB -0.368 28.338 28.738 -0.052 0.000 0.931 79 Q HN 0.624 nan 8.270 nan 0.000 0.452 80 I N 0.539 121.047 120.570 -0.102 0.000 2.252 80 I HA -0.290 3.880 4.170 -0.001 0.000 0.245 80 I C 2.240 178.338 176.117 -0.032 0.000 1.102 80 I CA 1.161 62.430 61.300 -0.051 0.000 1.385 80 I CB -0.178 37.798 38.000 -0.041 0.000 1.064 80 I HN 0.213 nan 8.210 nan 0.000 0.414 81 Q N 0.165 119.911 119.800 -0.091 0.000 2.061 81 Q HA -0.195 4.145 4.340 -0.001 0.000 0.204 81 Q C 2.243 178.235 176.000 -0.013 0.000 0.984 81 Q CA 2.198 57.981 55.803 -0.033 0.000 0.846 81 Q CB -0.456 28.229 28.738 -0.089 0.000 0.902 81 Q HN 0.479 nan 8.270 nan 0.000 0.421 82 T N 1.754 116.288 114.554 -0.035 0.000 2.665 82 T HA -0.169 4.180 4.350 -0.001 0.000 0.268 82 T C 1.881 176.581 174.700 -0.001 0.000 1.035 82 T CA 1.097 63.187 62.100 -0.017 0.000 1.151 82 T CB -0.286 68.566 68.868 -0.026 0.000 0.862 82 T HN 0.182 nan 8.240 nan 0.000 0.438 83 L N 0.018 121.242 121.223 0.002 0.000 2.017 83 L HA -0.060 4.280 4.340 -0.001 0.000 0.208 83 L C 2.514 179.400 176.870 0.026 0.000 1.073 83 L CA 1.281 56.130 54.840 0.016 0.000 0.745 83 L CB -0.533 41.539 42.059 0.021 0.000 0.894 83 L HN 0.279 nan 8.230 nan 0.000 0.432 84 I N -0.095 120.496 120.570 0.034 0.000 2.208 84 I HA -0.302 3.867 4.170 -0.001 0.000 0.245 84 I C 2.724 178.863 176.117 0.038 0.000 1.097 84 I CA 1.279 62.606 61.300 0.045 0.000 1.363 84 I CB -0.397 37.642 38.000 0.066 0.000 1.051 84 I HN 0.208 nan 8.210 nan 0.000 0.413 85 A N -0.425 122.414 122.820 0.031 0.000 2.070 85 A HA -0.226 4.094 4.320 -0.001 0.000 0.220 85 A C 2.213 179.810 177.584 0.021 0.000 1.159 85 A CA 1.355 53.408 52.037 0.026 0.000 0.656 85 A CB -0.458 18.554 19.000 0.020 0.000 0.800 85 A HN 0.496 nan 8.150 nan 0.000 0.453 86 Q N -1.087 118.724 119.800 0.019 0.000 2.389 86 Q HA 0.018 4.358 4.340 -0.001 0.000 0.204 86 Q C -0.530 175.482 176.000 0.020 0.000 0.944 86 Q CA 0.165 55.978 55.803 0.017 0.000 0.908 86 Q CB 0.077 28.824 28.738 0.014 0.000 1.002 86 Q HN 0.567 nan 8.270 nan 0.000 0.493 87 K N 1.274 121.690 120.400 0.026 0.000 4.405 87 K HA -0.170 4.149 4.320 -0.001 0.000 0.287 87 K C -2.582 174.036 176.600 0.030 0.000 0.905 87 K CA -0.046 56.260 56.287 0.031 0.000 0.867 87 K CB -0.720 31.797 32.500 0.028 0.000 1.652 87 K HN 0.244 nan 8.250 nan 0.000 0.435 88 P HA 0.156 nan 4.420 nan 0.000 0.282 88 P C 0.151 177.479 177.300 0.046 0.000 1.287 88 P CA -0.498 62.621 63.100 0.032 0.000 0.792 88 P CB 0.634 32.352 31.700 0.030 0.000 1.163 89 D N -1.184 119.242 120.400 0.043 0.000 2.183 89 D HA 0.118 4.757 4.640 -0.001 0.000 0.203 89 D C 0.678 177.041 176.300 0.104 0.000 0.969 89 D CA 1.261 55.299 54.000 0.063 0.000 0.842 89 D CB 0.043 40.869 40.800 0.043 0.000 0.957 89 D HN 0.452 nan 8.370 nan 0.000 0.484 90 A N -0.431 122.444 122.820 0.092 0.000 2.602 90 A HA 0.690 5.010 4.320 -0.001 0.000 0.290 90 A C -1.476 176.174 177.584 0.109 0.000 1.114 90 A CA -0.601 51.523 52.037 0.145 0.000 0.683 90 A CB 1.382 20.480 19.000 0.164 0.000 1.281 90 A HN 0.004 nan 8.150 nan 0.000 0.416 91 I N 1.082 121.746 120.570 0.155 0.000 2.499 91 I HA 0.383 4.553 4.170 -0.001 0.000 0.288 91 I C -1.002 175.212 176.117 0.162 0.000 1.048 91 I CA -0.280 61.090 61.300 0.117 0.000 1.062 91 I CB 1.792 39.848 38.000 0.093 0.000 1.238 91 I HN 0.489 nan 8.210 nan 0.000 0.426 92 I N 5.559 126.193 120.570 0.107 0.000 2.359 92 I HA 0.359 4.529 4.170 -0.001 0.000 0.294 92 I C 0.018 176.198 176.117 0.104 0.000 0.987 92 I CA -0.459 60.914 61.300 0.122 0.000 1.225 92 I CB 1.321 39.354 38.000 0.055 0.000 1.366 92 I HN 0.491 nan 8.210 nan 0.000 0.466 93 E N 6.913 127.185 120.200 0.121 0.000 2.176 93 E HA 0.253 4.602 4.350 -0.001 0.000 0.267 93 E C -1.442 175.227 176.600 0.115 0.000 0.893 93 E CA -0.641 55.822 56.400 0.106 0.000 0.761 93 E CB 2.039 31.797 29.700 0.096 0.000 1.133 93 E HN 0.606 nan 8.360 nan 0.000 0.409 94 Q N 5.692 125.562 119.800 0.117 0.000 2.341 94 Q HA 0.427 4.767 4.340 -0.001 0.000 0.268 94 Q C -0.015 176.044 176.000 0.099 0.000 1.013 94 Q CA -0.422 55.462 55.803 0.136 0.000 0.798 94 Q CB 0.638 29.480 28.738 0.173 0.000 1.253 94 Q HN 0.763 nan 8.270 nan 0.000 0.457 95 L N 2.217 123.487 121.223 0.079 0.000 7.272 95 L HA -0.345 3.994 4.340 -0.001 0.000 0.167 95 L C 0.579 177.450 176.870 0.001 0.000 1.192 95 L CA 1.299 56.144 54.840 0.007 0.000 1.417 95 L CB -1.407 40.626 42.059 -0.043 0.000 2.687 95 L HN 1.056 nan 8.230 nan 0.000 1.105 96 G N -0.743 108.037 108.800 -0.033 0.000 2.603 96 G HA2 -0.084 3.875 3.960 -0.001 0.000 0.686 96 G HA3 -0.084 3.875 3.960 -0.001 0.000 0.686 96 G C -1.086 173.822 174.900 0.012 0.000 1.286 96 G CA -0.013 45.084 45.100 -0.004 0.000 0.871 96 G HN 1.052 nan 8.290 nan 0.000 0.568 97 N N 0.563 119.285 118.700 0.037 0.000 2.401 97 N HA 0.242 4.982 4.740 -0.001 0.000 0.255 97 N C 1.721 177.264 175.510 0.054 0.000 1.110 97 N CA -0.343 52.736 53.050 0.048 0.000 0.949 97 N CB 0.933 39.456 38.487 0.060 0.000 1.110 97 N HN 0.570 nan 8.380 nan 0.000 0.490 98 L N 2.804 124.053 121.223 0.043 0.000 2.079 98 L HA -0.184 4.155 4.340 -0.001 0.000 0.210 98 L C 1.043 177.956 176.870 0.071 0.000 1.081 98 L CA 1.375 56.248 54.840 0.057 0.000 0.752 98 L CB -0.030 42.052 42.059 0.038 0.000 0.896 98 L HN 0.578 nan 8.230 nan 0.000 0.433 99 D N -0.572 119.864 120.400 0.060 0.000 2.123 99 D HA -0.179 4.460 4.640 -0.001 0.000 0.196 99 D C 2.133 178.481 176.300 0.081 0.000 0.992 99 D CA 1.563 55.601 54.000 0.063 0.000 0.833 99 D CB -0.094 40.738 40.800 0.054 0.000 0.954 99 D HN 0.276 nan 8.370 nan 0.000 0.455 100 V N 1.150 121.121 119.914 0.096 0.000 2.488 100 V HA -0.132 3.987 4.120 -0.001 0.000 0.246 100 V C 2.638 178.864 176.094 0.220 0.000 1.046 100 V CA 0.797 63.181 62.300 0.140 0.000 1.053 100 V CB -0.394 31.498 31.823 0.114 0.000 0.679 100 V HN 0.144 nan 8.190 nan 0.000 0.458 101 L N -0.004 121.321 121.223 0.171 0.000 2.156 101 L HA -0.093 4.247 4.340 -0.001 0.000 0.208 101 L C 2.545 179.522 176.870 0.177 0.000 1.095 101 L CA 0.936 55.898 54.840 0.204 0.000 0.770 101 L CB -0.747 41.387 42.059 0.125 0.000 0.914 101 L HN 0.355 nan 8.230 nan 0.000 0.439 102 N N 0.475 119.235 118.700 0.100 0.000 2.064 102 N HA -0.206 4.534 4.740 -0.001 0.000 0.200 102 N C -0.780 174.646 175.510 -0.140 0.000 1.028 102 N CA 1.999 55.066 53.050 0.028 0.000 0.880 102 N CB -1.457 37.079 38.487 0.081 0.000 1.062 102 N HN 0.258 nan 8.380 nan 0.000 0.454 103 P HA -0.019 nan 4.420 nan 0.000 0.229 103 P C 0.783 177.768 177.300 -0.526 0.000 1.160 103 P CA 0.927 63.775 63.100 -0.420 0.000 0.777 103 P CB -0.256 31.097 31.700 -0.579 0.000 0.814 104 W N -0.888 120.351 121.300 -0.102 0.000 2.576 104 W HA 0.176 4.836 4.660 -0.001 0.000 0.275 104 W C 1.974 178.421 176.519 -0.121 0.000 1.241 104 W CA -0.070 57.225 57.345 -0.084 0.000 1.328 104 W CB -0.924 28.509 29.460 -0.046 0.000 1.092 104 W HN -0.200 nan 8.180 nan 0.000 0.586 105 L N 0.373 121.594 121.223 -0.004 0.000 2.083 105 L HA -0.230 4.109 4.340 -0.001 0.000 0.209 105 L C 2.598 179.277 176.870 -0.319 0.000 1.083 105 L CA 1.263 56.017 54.840 -0.144 0.000 0.752 105 L CB -0.927 41.019 42.059 -0.188 0.000 0.899 105 L HN -0.001 nan 8.230 nan 0.000 0.433 106 Q N 1.009 120.500 119.800 -0.515 0.000 2.096 106 Q HA -0.220 4.119 4.340 -0.001 0.000 0.204 106 Q C 2.057 177.978 176.000 -0.133 0.000 0.982 106 Q CA 1.773 57.371 55.803 -0.342 0.000 0.850 106 Q CB -0.044 28.522 28.738 -0.286 0.000 0.901 106 Q HN 0.298 nan 8.270 nan 0.000 0.422 107 K N -0.551 119.790 120.400 -0.098 0.000 2.365 107 K HA 0.032 4.352 4.320 -0.001 0.000 0.199 107 K C 1.815 178.435 176.600 0.034 0.000 1.045 107 K CA 0.819 57.099 56.287 -0.013 0.000 0.962 107 K CB 0.010 32.535 32.500 0.042 0.000 0.759 107 K HN 0.286 nan 8.250 nan 0.000 0.469 108 I N 1.305 121.894 120.570 0.032 0.000 2.315 108 I HA -0.267 3.902 4.170 -0.001 0.000 0.248 108 I C 1.574 177.709 176.117 0.030 0.000 1.117 108 I CA 0.883 62.208 61.300 0.042 0.000 1.404 108 I CB -0.238 37.788 38.000 0.044 0.000 1.071 108 I HN 0.184 nan 8.210 nan 0.000 0.419 109 N N 0.888 119.596 118.700 0.014 0.000 2.216 109 N HA -0.145 4.594 4.740 -0.001 0.000 0.183 109 N C 1.367 176.890 175.510 0.022 0.000 1.017 109 N CA 1.227 54.291 53.050 0.023 0.000 0.861 109 N CB -0.408 38.103 38.487 0.040 0.000 0.986 109 N HN 0.326 nan 8.380 nan 0.000 0.428 110 D N 1.292 121.699 120.400 0.012 0.000 2.123 110 D HA -0.080 4.560 4.640 -0.001 0.000 0.196 110 D C 1.633 177.946 176.300 0.021 0.000 0.992 110 D CA 1.042 55.048 54.000 0.011 0.000 0.833 110 D CB -0.345 40.455 40.800 -0.000 0.000 0.954 110 D HN 0.235 nan 8.370 nan 0.000 0.455 111 A N -0.132 122.705 122.820 0.029 0.000 2.209 111 A HA 0.304 4.623 4.320 -0.001 0.000 0.212 111 A C 1.782 179.388 177.584 0.037 0.000 1.158 111 A CA 1.291 53.349 52.037 0.035 0.000 0.742 111 A CB -0.456 18.570 19.000 0.043 0.000 0.790 111 A HN 0.306 nan 8.150 nan 0.000 0.472 112 G N -1.079 107.744 108.800 0.037 0.000 2.160 112 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.244 112 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.244 112 G C -0.047 174.888 174.900 0.058 0.000 1.022 112 G CA 0.309 45.434 45.100 0.043 0.000 0.741 112 G HN 0.518 nan 8.290 nan 0.000 0.508 113 I N 1.074 121.679 120.570 0.059 0.000 2.321 113 I HA 0.324 4.493 4.170 -0.001 0.000 0.291 113 I C -1.950 174.212 176.117 0.076 0.000 0.998 113 I CA -2.577 58.769 61.300 0.077 0.000 1.227 113 I CB 1.623 39.666 38.000 0.072 0.000 1.368 113 I HN -0.174 nan 8.210 nan 0.000 0.466 114 P HA -0.007 nan 4.420 nan 0.000 0.261 114 P C -0.879 176.451 177.300 0.051 0.000 1.183 114 P CA -0.062 63.070 63.100 0.052 0.000 0.761 114 P CB 0.381 32.214 31.700 0.223 0.000 0.785 115 L N 5.861 127.000 121.223 -0.139 0.000 2.313 115 L HA 0.594 4.934 4.340 -0.001 0.000 0.283 115 L C -1.309 175.385 176.870 -0.294 0.000 1.013 115 L CA -0.336 54.461 54.840 -0.071 0.000 0.816 115 L CB 0.160 42.202 42.059 -0.028 0.000 1.236 115 L HN 0.159 nan 8.230 nan 0.000 0.419 116 F N 1.859 121.803 119.950 -0.010 0.000 2.577 116 F HA 0.768 5.295 4.527 -0.000 0.000 0.318 116 F C 0.211 176.029 175.800 0.031 0.000 1.065 116 F CA -0.426 57.572 58.000 -0.003 0.000 0.929 116 F CB 2.574 41.565 39.000 -0.015 0.000 1.237 116 F HN 0.548 nan 8.300 nan 0.000 0.468 117 T N -0.970 113.716 114.554 0.220 0.000 2.900 117 T HA 0.735 5.085 4.350 -0.001 0.000 0.295 117 T C -1.290 173.518 174.700 0.179 0.000 1.044 117 T CA -0.872 61.329 62.100 0.168 0.000 0.995 117 T CB 1.596 70.539 68.868 0.125 0.000 1.072 117 T HN 0.311 nan 8.240 nan 0.000 0.473 118 V N 3.158 123.172 119.914 0.167 0.000 2.350 118 V HA 0.362 4.482 4.120 -0.001 0.000 0.276 118 V C 0.497 176.708 176.094 0.195 0.000 1.028 118 V CA 0.127 62.545 62.300 0.197 0.000 0.860 118 V CB 0.530 32.472 31.823 0.198 0.000 0.990 118 V HN 1.142 nan 8.190 nan 0.000 0.453 119 D N 2.162 122.679 120.400 0.196 0.000 2.845 119 D HA -0.179 4.460 4.640 -0.001 0.000 0.167 119 D C 0.970 177.309 176.300 0.065 0.000 1.672 119 D CA 2.352 56.422 54.000 0.118 0.000 1.924 119 D CB -0.894 39.938 40.800 0.053 0.000 1.372 119 D HN 0.658 nan 8.370 nan 0.000 0.423 120 T N 1.258 115.856 114.554 0.074 0.000 2.933 120 T HA 0.455 4.804 4.350 -0.001 0.000 0.263 120 T C 0.439 175.179 174.700 0.067 0.000 0.925 120 T CA 0.523 62.656 62.100 0.055 0.000 1.156 120 T CB 0.453 69.361 68.868 0.065 0.000 0.916 120 T HN 0.395 nan 8.240 nan 0.000 0.601 121 A N 3.895 126.745 122.820 0.050 0.000 2.438 121 A HA 0.510 4.829 4.320 -0.001 0.000 0.280 121 A C 0.761 178.373 177.584 0.047 0.000 1.160 121 A CA -0.266 51.806 52.037 0.060 0.000 0.821 121 A CB 0.077 19.109 19.000 0.053 0.000 1.101 121 A HN 0.661 nan 8.150 nan 0.000 0.515 122 T N 3.070 117.653 114.554 0.049 0.000 3.041 122 T HA 0.549 4.898 4.350 -0.001 0.000 0.321 122 T C -2.330 172.361 174.700 -0.015 0.000 1.184 122 T CA -0.989 61.131 62.100 0.033 0.000 1.050 122 T CB 1.547 70.476 68.868 0.102 0.000 1.159 122 T HN 0.237 nan 8.240 nan 0.000 0.469 123 P HA -0.005 nan 4.420 nan 0.000 0.221 123 P C 0.787 177.980 177.300 -0.178 0.000 1.145 123 P CA 1.161 64.163 63.100 -0.162 0.000 0.795 123 P CB -0.006 31.545 31.700 -0.248 0.000 0.775 124 H N -1.059 118.001 119.070 -0.018 0.000 2.521 124 H HA 0.160 4.716 4.556 -0.000 0.000 0.286 124 H C 1.032 176.324 175.328 -0.060 0.000 1.034 124 H CA 0.194 56.225 56.048 -0.028 0.000 1.278 124 H CB -0.197 29.561 29.762 -0.008 0.000 1.386 124 H HN 0.129 nan 8.280 nan 0.000 0.567 125 A N 0.203 123.037 122.820 0.023 0.000 2.304 125 A HA 0.277 4.596 4.320 -0.001 0.000 0.271 125 A C 1.108 178.579 177.584 -0.188 0.000 1.091 125 A CA -0.423 51.564 52.037 -0.083 0.000 0.812 125 A CB 0.459 19.434 19.000 -0.041 0.000 1.056 125 A HN 0.266 nan 8.150 nan 0.000 0.489 126 I N 0.201 120.526 120.570 -0.409 0.000 2.339 126 I HA -0.003 4.167 4.170 -0.001 0.000 0.245 126 I C 0.990 176.912 176.117 -0.326 0.000 1.096 126 I CA 0.758 61.779 61.300 -0.465 0.000 1.408 126 I CB 0.141 37.628 38.000 -0.855 0.000 1.092 126 I HN 0.755 nan 8.210 nan 0.000 0.423 127 N N 0.663 119.159 118.700 -0.339 0.000 2.242 127 N HA 0.143 4.883 4.740 -0.001 0.000 0.292 127 N C -1.632 173.920 175.510 0.070 0.000 1.125 127 N CA -0.372 52.647 53.050 -0.052 0.000 0.783 127 N CB 2.036 40.581 38.487 0.096 0.000 1.558 127 N HN -0.097 nan 8.380 nan 0.000 0.472 128 N N 0.927 119.711 118.700 0.139 0.000 2.443 128 N HA 0.341 5.081 4.740 -0.001 0.000 0.269 128 N C -1.649 174.003 175.510 0.238 0.000 0.985 128 N CA -0.082 53.079 53.050 0.185 0.000 0.921 128 N CB 1.265 39.858 38.487 0.178 0.000 1.195 128 N HN 0.306 nan 8.380 nan 0.000 0.492 129 T N 2.249 116.942 114.554 0.232 0.000 2.767 129 T HA 0.566 4.916 4.350 -0.001 0.000 0.284 129 T C -0.154 174.716 174.700 0.283 0.000 0.973 129 T CA -0.262 61.988 62.100 0.250 0.000 0.996 129 T CB 1.156 70.140 68.868 0.192 0.000 0.927 129 T HN 0.561 nan 8.240 nan 0.000 0.456 130 T N 1.496 116.267 114.554 0.361 0.000 2.649 130 T HA 0.546 4.895 4.350 -0.001 0.000 0.305 130 T C -1.019 173.883 174.700 0.336 0.000 1.409 130 T CA -0.515 61.788 62.100 0.337 0.000 1.021 130 T CB 1.051 70.086 68.868 0.280 0.000 1.726 130 T HN 0.446 nan 8.240 nan 0.000 0.475 131 S N 1.254 117.036 115.700 0.136 0.000 2.704 131 S HA 0.540 5.009 4.470 -0.001 0.000 0.305 131 S C -0.436 173.825 174.600 -0.566 0.000 1.107 131 S CA -0.690 57.458 58.200 -0.085 0.000 0.993 131 S CB 1.138 64.331 63.200 -0.011 0.000 1.110 131 S HN 0.677 nan 8.310 nan 0.000 0.534 132 N N 2.195 120.386 118.700 -0.848 0.000 2.466 132 N HA 0.107 4.847 4.740 -0.001 0.000 0.263 132 N C 0.213 175.525 175.510 -0.330 0.000 1.178 132 N CA 0.057 52.577 53.050 -0.883 0.000 0.983 132 N CB -0.505 37.589 38.487 -0.655 0.000 1.331 132 N HN 0.411 nan 8.380 nan 0.000 0.500 133 N N 2.166 120.689 118.700 -0.295 0.000 2.463 133 N HA -0.077 4.662 4.740 -0.001 0.000 0.181 133 N C 0.671 176.036 175.510 -0.240 0.000 1.078 133 N CA 0.485 53.388 53.050 -0.245 0.000 0.902 133 N CB 0.113 38.430 38.487 -0.284 0.000 0.970 133 N HN 0.564 nan 8.380 nan 0.000 0.451 134 Y N 1.378 121.622 120.300 -0.093 0.000 2.163 134 Y HA -0.046 4.504 4.550 0.000 0.000 0.288 134 Y C 2.716 178.606 175.900 -0.017 0.000 1.136 134 Y CA 0.982 59.057 58.100 -0.040 0.000 1.147 134 Y CB -0.444 37.989 38.460 -0.046 0.000 0.987 134 Y HN -0.025 nan 8.280 nan 0.000 0.509 135 S N 0.273 116.045 115.700 0.119 0.000 2.345 135 S HA -0.145 4.325 4.470 -0.001 0.000 0.220 135 S C 2.077 176.708 174.600 0.051 0.000 1.031 135 S CA 1.311 59.554 58.200 0.071 0.000 0.996 135 S CB -0.600 62.622 63.200 0.037 0.000 0.882 135 S HN 0.302 nan 8.310 nan 0.000 0.445 136 I N 1.639 122.219 120.570 0.016 0.000 2.087 136 I HA -0.259 3.910 4.170 -0.001 0.000 0.240 136 I C 2.738 178.901 176.117 0.076 0.000 1.054 136 I CA 1.490 62.809 61.300 0.032 0.000 1.311 136 I CB -1.033 36.964 38.000 -0.004 0.000 1.024 136 I HN 0.403 nan 8.210 nan 0.000 0.402 137 G N 0.108 108.951 108.800 0.071 0.000 2.446 137 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.217 137 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.217 137 G C 1.822 176.800 174.900 0.131 0.000 1.168 137 G CA 0.999 46.179 45.100 0.133 0.000 0.771 137 G HN 0.536 nan 8.290 nan 0.000 0.551 138 A N 0.840 123.723 122.820 0.105 0.000 1.858 138 A HA -0.055 4.264 4.320 -0.001 0.000 0.216 138 A C 2.184 179.816 177.584 0.081 0.000 1.190 138 A CA 2.010 54.106 52.037 0.099 0.000 0.617 138 A CB -0.530 18.539 19.000 0.115 0.000 0.827 138 A HN 0.451 nan 8.150 nan 0.000 0.443 139 E N -0.888 119.361 120.200 0.082 0.000 2.110 139 E HA -0.173 4.177 4.350 -0.001 0.000 0.193 139 E C 1.928 178.574 176.600 0.075 0.000 0.988 139 E CA 1.063 57.505 56.400 0.071 0.000 0.804 139 E CB -0.225 29.517 29.700 0.070 0.000 0.745 139 E HN 0.485 nan 8.360 nan 0.000 0.458 140 L N 0.968 122.258 121.223 0.112 0.000 1.994 140 L HA -0.156 4.183 4.340 -0.001 0.000 0.208 140 L C 2.250 179.161 176.870 0.069 0.000 1.071 140 L CA 2.059 56.990 54.840 0.151 0.000 0.745 140 L CB -0.660 41.547 42.059 0.246 0.000 0.892 140 L HN 0.038 nan 8.230 nan 0.000 0.431 141 A N -0.579 122.275 122.820 0.057 0.000 1.883 141 A HA -0.220 4.100 4.320 -0.001 0.000 0.217 141 A C 2.271 179.763 177.584 -0.153 0.000 1.186 141 A CA 2.193 54.180 52.037 -0.083 0.000 0.624 141 A CB -1.040 17.902 19.000 -0.097 0.000 0.822 141 A HN 0.499 nan 8.150 nan 0.000 0.444 142 L N -1.161 120.015 121.223 -0.079 0.000 2.042 142 L HA -0.251 4.088 4.340 -0.001 0.000 0.210 142 L C 2.855 179.652 176.870 -0.121 0.000 1.076 142 L CA 1.762 56.547 54.840 -0.092 0.000 0.749 142 L CB -0.441 41.615 42.059 -0.005 0.000 0.893 142 L HN 0.475 nan 8.230 nan 0.000 0.432 143 Q N 0.085 119.840 119.800 -0.075 0.000 2.084 143 Q HA -0.257 4.082 4.340 -0.001 0.000 0.202 143 Q C 2.230 178.136 176.000 -0.157 0.000 0.978 143 Q CA 1.920 57.697 55.803 -0.044 0.000 0.844 143 Q CB -0.278 28.505 28.738 0.075 0.000 0.898 143 Q HN 0.430 nan 8.270 nan 0.000 0.426 144 M N -1.076 118.271 119.600 -0.422 0.000 2.117 144 M HA -0.160 4.319 4.480 -0.001 0.000 0.262 144 M C 1.569 177.635 176.300 -0.392 0.000 1.065 144 M CA 1.536 56.385 55.300 -0.751 0.000 1.114 144 M CB 0.040 32.040 32.600 -0.999 0.000 1.361 144 M HN 0.169 nan 8.290 nan 0.000 0.408 145 V N 0.686 120.371 119.914 -0.381 0.000 2.358 145 V HA -0.184 3.935 4.120 -0.001 0.000 0.246 145 V C 2.694 178.590 176.094 -0.330 0.000 1.047 145 V CA 1.744 63.771 62.300 -0.455 0.000 1.035 145 V CB -1.583 29.735 31.823 -0.841 0.000 0.658 145 V HN 0.644 nan 8.190 nan 0.000 0.452 146 A N 0.058 122.737 122.820 -0.235 0.000 1.933 146 A HA -0.243 4.076 4.320 -0.001 0.000 0.218 146 A C 1.958 179.503 177.584 -0.065 0.000 1.175 146 A CA 2.048 54.012 52.037 -0.121 0.000 0.628 146 A CB -0.557 18.404 19.000 -0.065 0.000 0.814 146 A HN 0.536 nan 8.150 nan 0.000 0.444 147 D N -0.089 120.285 120.400 -0.042 0.000 2.149 147 D HA -0.048 4.591 4.640 -0.001 0.000 0.201 147 D C 1.792 178.093 176.300 0.002 0.000 0.972 147 D CA 0.754 54.768 54.000 0.024 0.000 0.835 147 D CB -0.296 40.588 40.800 0.140 0.000 0.966 147 D HN 0.434 nan 8.370 nan 0.000 0.476 148 L N -0.164 121.030 121.223 -0.048 0.000 2.362 148 L HA 0.026 4.365 4.340 -0.001 0.000 0.219 148 L C 1.455 178.292 176.870 -0.054 0.000 1.134 148 L CA 0.690 55.497 54.840 -0.053 0.000 0.807 148 L CB -0.338 41.661 42.059 -0.101 0.000 0.927 148 L HN 0.161 nan 8.230 nan 0.000 0.447 149 G N -0.463 108.299 108.800 -0.063 0.000 2.160 149 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.251 149 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.251 149 G C 0.924 175.798 174.900 -0.042 0.000 1.008 149 G CA 0.253 45.328 45.100 -0.041 0.000 0.724 149 G HN 0.691 nan 8.290 nan 0.000 0.514 150 G N -1.287 107.449 108.800 -0.106 0.000 2.176 150 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.253 150 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.253 150 G C 0.176 175.066 174.900 -0.016 0.000 0.979 150 G CA 1.367 46.423 45.100 -0.073 0.000 0.641 150 G HN 1.408 nan 8.290 nan 0.000 0.530 151 K N 0.038 120.417 120.400 -0.036 0.000 2.482 151 K HA 0.617 4.936 4.320 -0.001 0.000 0.251 151 K C -0.144 176.433 176.600 -0.038 0.000 0.936 151 K CA 0.062 56.337 56.287 -0.021 0.000 0.791 151 K CB 1.594 34.092 32.500 -0.004 0.000 1.213 151 K HN 1.284 nan 8.250 nan 0.000 0.428 152 G N 2.194 110.969 108.800 -0.042 0.000 2.339 152 G HA2 0.068 4.027 3.960 -0.001 0.000 0.302 152 G HA3 0.068 4.027 3.960 -0.001 0.000 0.302 152 G C -1.934 172.930 174.900 -0.059 0.000 1.425 152 G CA -0.932 44.141 45.100 -0.045 0.000 0.899 152 G HN 0.507 nan 8.290 nan 0.000 0.619 153 N N -0.838 117.823 118.700 -0.066 0.000 2.456 153 N HA 0.665 5.404 4.740 -0.001 0.000 0.296 153 N C -0.625 174.842 175.510 -0.071 0.000 1.102 153 N CA -0.355 52.642 53.050 -0.089 0.000 0.924 153 N CB 2.274 40.677 38.487 -0.140 0.000 1.186 153 N HN 0.407 nan 8.380 nan 0.000 0.492 154 V N 2.047 121.919 119.914 -0.070 0.000 2.487 154 V HA 0.302 4.421 4.120 -0.001 0.000 0.298 154 V C -0.233 175.855 176.094 -0.011 0.000 1.028 154 V CA -0.874 61.414 62.300 -0.020 0.000 0.860 154 V CB 1.873 33.676 31.823 -0.034 0.000 0.991 154 V HN 0.435 nan 8.190 nan 0.000 0.427 155 L N 6.250 127.499 121.223 0.043 0.000 2.290 155 L HA 0.561 4.900 4.340 -0.001 0.000 0.284 155 L C -0.299 176.667 176.870 0.159 0.000 1.078 155 L CA 0.435 55.305 54.840 0.049 0.000 0.815 155 L CB 1.333 43.426 42.059 0.057 0.000 1.162 155 L HN 0.477 nan 8.230 nan 0.000 0.435 156 V N 6.182 126.163 119.914 0.111 0.000 2.448 156 V HA 0.389 4.509 4.120 -0.001 0.000 0.295 156 V C -0.535 175.673 176.094 0.191 0.000 1.025 156 V CA -0.460 62.015 62.300 0.291 0.000 0.859 156 V CB 1.464 33.432 31.823 0.243 0.000 0.988 156 V HN 0.467 nan 8.190 nan 0.000 0.431 157 F N 3.812 123.954 119.950 0.320 0.000 2.391 157 F HA 0.454 4.980 4.527 -0.001 0.000 0.359 157 F C 0.624 176.621 175.800 0.328 0.000 1.122 157 F CA -0.229 57.908 58.000 0.228 0.000 1.120 157 F CB 1.057 40.131 39.000 0.123 0.000 1.142 157 F HN 0.477 nan 8.300 nan 0.000 0.483 158 N N 2.075 120.978 118.700 0.339 0.000 2.765 158 N HA 0.250 4.990 4.740 -0.001 0.000 0.277 158 N C 0.555 176.122 175.510 0.095 0.000 1.750 158 N CA -0.108 53.094 53.050 0.254 0.000 0.827 158 N CB 0.706 39.231 38.487 0.064 0.000 1.200 158 N HN 0.634 nan 8.380 nan 0.000 0.494 159 G N -0.603 108.260 108.800 0.105 0.000 3.088 159 G HA2 0.133 4.093 3.960 -0.001 0.000 0.217 159 G HA3 0.133 4.093 3.960 -0.001 0.000 0.217 159 G C 0.052 174.618 174.900 -0.557 0.000 1.159 159 G CA 0.022 44.980 45.100 -0.236 0.000 0.760 159 G HN 0.392 nan 8.290 nan 0.000 0.550 160 F N -1.115 118.897 119.950 0.103 0.000 2.810 160 F HA 0.315 4.842 4.527 -0.001 0.000 0.353 160 F C 1.179 177.005 175.800 0.044 0.000 1.227 160 F CA -1.089 56.925 58.000 0.024 0.000 1.210 160 F CB 0.394 39.335 39.000 -0.098 0.000 1.039 160 F HN 0.062 nan 8.300 nan 0.000 0.509 161 Y N 1.441 121.762 120.300 0.035 0.000 2.315 161 Y HA -0.284 4.266 4.550 -0.001 0.000 0.288 161 Y C 2.516 178.420 175.900 0.007 0.000 1.154 161 Y CA 1.864 59.954 58.100 -0.016 0.000 1.229 161 Y CB -0.091 38.288 38.460 -0.135 0.000 0.980 161 Y HN 0.198 nan 8.280 nan 0.000 0.540 162 S N -1.410 114.333 115.700 0.072 0.000 2.607 162 S HA 0.043 4.512 4.470 -0.001 0.000 0.224 162 S C 0.407 174.999 174.600 -0.014 0.000 0.969 162 S CA 0.157 58.364 58.200 0.012 0.000 0.927 162 S CB -0.757 62.476 63.200 0.055 0.000 0.772 162 S HN -0.016 nan 8.310 nan 0.000 0.533 163 V N 3.816 123.726 119.914 -0.006 0.000 2.368 163 V HA 0.264 4.384 4.120 -0.001 0.000 0.266 163 V C -1.388 174.639 176.094 -0.110 0.000 1.045 163 V CA -1.684 60.585 62.300 -0.051 0.000 0.899 163 V CB 0.879 32.658 31.823 -0.074 0.000 1.006 163 V HN 0.158 nan 8.190 nan 0.000 0.470 164 P HA -0.237 nan 4.420 nan 0.000 0.218 164 P C 1.759 178.970 177.300 -0.149 0.000 1.154 164 P CA 1.869 64.891 63.100 -0.131 0.000 0.872 164 P CB 0.040 31.697 31.700 -0.072 0.000 0.790 165 V N -3.920 115.909 119.914 -0.142 0.000 2.548 165 V HA -0.191 3.928 4.120 -0.001 0.000 0.249 165 V C 2.088 178.111 176.094 -0.117 0.000 1.055 165 V CA 1.842 64.045 62.300 -0.161 0.000 1.065 165 V CB -1.740 29.973 31.823 -0.184 0.000 0.681 165 V HN 0.119 nan 8.190 nan 0.000 0.462 166 c N 0.294 118.843 118.600 -0.085 0.000 2.467 166 c HA 0.071 4.640 4.570 -0.001 0.000 0.279 166 c C 2.700 176.860 174.090 0.117 0.000 1.347 166 c CA 1.064 57.422 56.329 0.048 0.000 1.748 166 c CB -0.534 42.020 42.510 0.074 0.000 1.977 166 c HN 0.800 nan 8.230 nan 0.000 0.501 167 K N 1.733 122.064 120.400 -0.114 0.000 2.020 167 K HA -0.155 4.164 4.320 -0.001 0.000 0.212 167 K C 1.523 178.107 176.600 -0.026 0.000 1.050 167 K CA 2.018 58.111 56.287 -0.323 0.000 0.929 167 K CB -0.558 31.586 32.500 -0.593 0.000 0.714 167 K HN 0.461 nan 8.250 nan 0.000 0.443 168 I N 0.463 120.975 120.570 -0.097 0.000 2.179 168 I HA -0.253 3.916 4.170 -0.001 0.000 0.242 168 I C 2.565 178.679 176.117 -0.006 0.000 1.088 168 I CA 1.469 62.680 61.300 -0.148 0.000 1.357 168 I CB -0.248 37.476 38.000 -0.459 0.000 1.051 168 I HN 0.175 nan 8.210 nan 0.000 0.409 169 R N -0.511 120.044 120.500 0.091 0.000 2.096 169 R HA -0.219 4.121 4.340 -0.001 0.000 0.235 169 R C 2.350 178.896 176.300 0.410 0.000 1.127 169 R CA 1.759 58.022 56.100 0.272 0.000 0.968 169 R CB -0.541 29.961 30.300 0.335 0.000 0.861 169 R HN 0.361 nan 8.270 nan 0.000 0.440 170 Y N 1.978 122.466 120.300 0.313 0.000 2.109 170 Y HA -0.218 4.331 4.550 -0.001 0.000 0.285 170 Y C 1.741 177.649 175.900 0.013 0.000 1.131 170 Y CA 1.755 59.924 58.100 0.115 0.000 1.121 170 Y CB -0.196 38.471 38.460 0.345 0.000 0.987 170 Y HN -0.016 nan 8.280 nan 0.000 0.495 171 D N -0.132 120.409 120.400 0.234 0.000 2.158 171 D HA -0.201 4.438 4.640 -0.001 0.000 0.197 171 D C 2.074 178.389 176.300 0.025 0.000 0.995 171 D CA 1.393 55.460 54.000 0.111 0.000 0.846 171 D CB -0.273 40.637 40.800 0.183 0.000 0.941 171 D HN 0.457 nan 8.370 nan 0.000 0.456 172 Q N -0.213 119.612 119.800 0.041 0.000 2.079 172 Q HA -0.096 4.243 4.340 -0.001 0.000 0.200 172 Q C 2.352 178.354 176.000 0.004 0.000 0.974 172 Q CA 0.949 56.795 55.803 0.071 0.000 0.840 172 Q CB -0.397 28.393 28.738 0.087 0.000 0.898 172 Q HN 0.483 nan 8.270 nan 0.000 0.430 173 M N -0.345 119.166 119.600 -0.149 0.000 2.229 173 M HA -0.038 4.441 4.480 -0.001 0.000 0.264 173 M C 1.849 177.938 176.300 -0.352 0.000 1.063 173 M CA 1.711 56.819 55.300 -0.320 0.000 1.114 173 M CB -0.095 32.100 32.600 -0.676 0.000 1.387 173 M HN -0.193 nan 8.290 nan 0.000 0.420 174 K N -0.379 119.777 120.400 -0.406 0.000 2.057 174 K HA -0.113 4.207 4.320 -0.001 0.000 0.206 174 K C 1.954 178.485 176.600 -0.114 0.000 1.050 174 K CA 1.722 57.803 56.287 -0.344 0.000 0.935 174 K CB -0.665 31.572 32.500 -0.438 0.000 0.715 174 K HN 0.580 nan 8.250 nan 0.000 0.439 175 Y N -0.170 120.045 120.300 -0.142 0.000 2.163 175 Y HA -0.224 4.326 4.550 -0.001 0.000 0.288 175 Y C 1.804 177.680 175.900 -0.039 0.000 1.136 175 Y CA 1.374 59.434 58.100 -0.067 0.000 1.147 175 Y CB -0.051 38.393 38.460 -0.027 0.000 0.987 175 Y HN -0.177 nan 8.280 nan 0.000 0.509 176 V N 0.123 120.006 119.914 -0.052 0.000 2.324 176 V HA -0.334 3.785 4.120 -0.001 0.000 0.250 176 V C 2.195 178.293 176.094 0.006 0.000 1.060 176 V CA 1.807 64.078 62.300 -0.048 0.000 1.042 176 V CB -0.720 31.109 31.823 0.010 0.000 0.650 176 V HN 0.371 nan 8.190 nan 0.000 0.450 177 L N -0.316 120.874 121.223 -0.055 0.000 2.275 177 L HA -0.098 4.241 4.340 -0.001 0.000 0.215 177 L C 2.318 179.179 176.870 -0.015 0.000 1.119 177 L CA 1.513 56.346 54.840 -0.012 0.000 0.790 177 L CB -0.794 41.189 42.059 -0.125 0.000 0.919 177 L HN 0.411 nan 8.230 nan 0.000 0.443 178 E N -0.620 119.510 120.200 -0.116 0.000 2.110 178 E HA -0.194 4.155 4.350 -0.001 0.000 0.193 178 E C 2.077 178.560 176.600 -0.195 0.000 0.988 178 E CA 1.092 57.401 56.400 -0.152 0.000 0.804 178 E CB -0.221 29.358 29.700 -0.202 0.000 0.745 178 E HN 0.508 nan 8.360 nan 0.000 0.458 179 A N 0.355 123.007 122.820 -0.280 0.000 2.239 179 A HA -0.012 4.308 4.320 -0.001 0.000 0.209 179 A C 0.203 177.333 177.584 -0.757 0.000 1.171 179 A CA 0.457 52.192 52.037 -0.504 0.000 0.768 179 A CB -0.144 18.486 19.000 -0.617 0.000 0.790 179 A HN 0.113 nan 8.150 nan 0.000 0.478 180 F N -0.341 119.535 119.950 -0.124 0.000 2.564 180 F HA 0.322 4.849 4.527 -0.001 0.000 0.368 180 F C -1.692 174.054 175.800 -0.091 0.000 1.127 180 F CA -1.958 55.983 58.000 -0.099 0.000 1.170 180 F CB 1.721 40.661 39.000 -0.100 0.000 1.397 180 F HN -0.001 nan 8.300 nan 0.000 0.493 181 P HA -0.093 nan 4.420 nan 0.000 0.226 181 P C 0.417 177.724 177.300 0.011 0.000 1.153 181 P CA 1.162 64.259 63.100 -0.004 0.000 0.777 181 P CB 0.449 32.130 31.700 -0.032 0.000 0.794 182 D N -0.628 119.796 120.400 0.039 0.000 2.340 182 D HA 0.053 4.693 4.640 -0.001 0.000 0.220 182 D C 0.192 176.497 176.300 0.009 0.000 1.039 182 D CA 0.323 54.336 54.000 0.022 0.000 0.866 182 D CB 0.126 40.944 40.800 0.029 0.000 0.913 182 D HN 0.039 nan 8.370 nan 0.000 0.523 183 V N 2.453 122.378 119.914 0.019 0.000 2.334 183 V HA 0.245 4.364 4.120 -0.001 0.000 0.281 183 V C 0.075 176.143 176.094 -0.044 0.000 1.016 183 V CA -0.650 61.633 62.300 -0.029 0.000 0.832 183 V CB 1.326 33.111 31.823 -0.063 0.000 0.999 183 V HN -0.131 nan 8.190 nan 0.000 0.439 184 K N 4.993 125.357 120.400 -0.060 0.000 2.281 184 K HA 0.679 4.998 4.320 -0.001 0.000 0.242 184 K C -0.798 175.752 176.600 -0.084 0.000 0.971 184 K CA -0.798 55.449 56.287 -0.067 0.000 0.834 184 K CB 2.789 35.254 32.500 -0.058 0.000 1.181 184 K HN 0.412 nan 8.250 nan 0.000 0.435 185 I N 2.260 122.780 120.570 -0.084 0.000 2.331 185 I HA 0.252 4.421 4.170 -0.001 0.000 0.292 185 I C 0.417 176.489 176.117 -0.076 0.000 0.998 185 I CA -0.831 60.420 61.300 -0.082 0.000 1.267 185 I CB 0.741 38.691 38.000 -0.083 0.000 1.386 185 I HN 0.343 nan 8.210 nan 0.000 0.476 186 I N 6.462 126.976 120.570 -0.094 0.000 2.668 186 I HA -0.029 4.141 4.170 -0.001 0.000 0.285 186 I C 0.673 176.757 176.117 -0.055 0.000 1.168 186 I CA 0.449 61.681 61.300 -0.113 0.000 1.424 186 I CB 0.111 37.994 38.000 -0.195 0.000 1.377 186 I HN 0.572 nan 8.210 nan 0.000 0.560 187 E N 7.986 128.170 120.200 -0.026 0.000 2.301 187 E HA 0.296 4.645 4.350 -0.001 0.000 0.275 187 E C -1.977 174.639 176.600 0.026 0.000 1.030 187 E CA -1.560 54.839 56.400 -0.003 0.000 0.852 187 E CB 0.704 30.406 29.700 0.003 0.000 1.060 187 E HN 0.407 nan 8.360 nan 0.000 0.401 188 P HA 0.182 nan 4.420 nan 0.000 0.284 188 P C -0.787 176.487 177.300 -0.043 0.000 1.292 188 P CA -0.534 62.554 63.100 -0.019 0.000 0.800 188 P CB 0.784 32.469 31.700 -0.023 0.000 1.188 189 E N -0.487 119.685 120.200 -0.046 0.000 2.366 189 E HA 0.298 4.648 4.350 -0.001 0.000 0.266 189 E C -0.354 176.172 176.600 -0.123 0.000 1.051 189 E CA -0.406 55.956 56.400 -0.063 0.000 0.884 189 E CB 0.388 30.081 29.700 -0.012 0.000 1.006 189 E HN 0.284 nan 8.360 nan 0.000 0.417 190 L N 2.407 123.481 121.223 -0.248 0.000 2.360 190 L HA 0.470 4.809 4.340 -0.001 0.000 0.271 190 L C 0.309 177.071 176.870 -0.179 0.000 1.057 190 L CA -0.710 53.922 54.840 -0.347 0.000 0.803 190 L CB 1.037 42.591 42.059 -0.842 0.000 1.207 190 L HN 0.317 nan 8.230 nan 0.000 0.445 191 R N 1.519 121.991 120.500 -0.047 0.000 2.207 191 R HA 0.171 4.511 4.340 -0.001 0.000 0.334 191 R C -0.929 175.536 176.300 0.274 0.000 1.013 191 R CA -0.707 55.432 56.100 0.065 0.000 0.858 191 R CB 0.644 30.935 30.300 -0.015 0.000 1.094 191 R HN 0.548 nan 8.270 nan 0.000 0.457 192 D N 2.942 123.601 120.400 0.432 0.000 2.345 192 D HA 0.218 4.858 4.640 -0.001 0.000 0.247 192 D C 0.174 176.639 176.300 0.276 0.000 1.108 192 D CA -0.400 53.851 54.000 0.418 0.000 0.894 192 D CB 1.299 42.348 40.800 0.415 0.000 1.203 192 D HN 0.186 nan 8.370 nan 0.000 0.430 193 V N -1.750 118.349 119.914 0.308 0.000 3.102 193 V HA 0.713 4.832 4.120 -0.001 0.000 0.312 193 V C -0.428 175.920 176.094 0.424 0.000 1.135 193 V CA -1.138 61.318 62.300 0.260 0.000 1.022 193 V CB 1.900 33.800 31.823 0.127 0.000 1.056 193 V HN 0.561 nan 8.190 nan 0.000 0.436 194 I N 2.872 123.678 120.570 0.392 0.000 2.499 194 I HA 0.597 4.767 4.170 -0.001 0.000 0.288 194 I C -2.090 174.133 176.117 0.176 0.000 1.048 194 I CA -1.411 60.067 61.300 0.298 0.000 1.062 194 I CB 2.604 40.785 38.000 0.301 0.000 1.238 194 I HN 0.759 nan 8.210 nan 0.000 0.426 195 P HA 0.438 nan 4.420 nan 0.000 0.321 195 P C -0.738 176.621 177.300 0.098 0.000 1.304 195 P CA -0.386 62.783 63.100 0.115 0.000 0.759 195 P CB 0.537 32.282 31.700 0.076 0.000 1.385 196 N N -1.984 116.758 118.700 0.069 0.000 2.754 196 N HA -0.114 4.625 4.740 -0.001 0.000 0.248 196 N C 0.826 176.358 175.510 0.037 0.000 1.093 196 N CA 1.007 54.082 53.050 0.041 0.000 0.699 196 N CB -2.079 36.429 38.487 0.035 0.000 1.016 196 N HN 0.427 nan 8.380 nan 0.000 0.552 197 T N 0.534 115.109 114.554 0.035 0.000 2.674 197 T HA -0.031 4.319 4.350 -0.001 0.000 0.265 197 T C 2.150 176.791 174.700 -0.099 0.000 1.039 197 T CA 1.356 63.449 62.100 -0.013 0.000 1.150 197 T CB 0.083 68.914 68.868 -0.061 0.000 0.864 197 T HN 0.336 nan 8.240 nan 0.000 0.427 198 I N 1.879 122.381 120.570 -0.114 0.000 2.163 198 I HA -0.251 3.919 4.170 -0.001 0.000 0.243 198 I C 3.079 179.180 176.117 -0.027 0.000 1.085 198 I CA 1.392 62.627 61.300 -0.108 0.000 1.347 198 I CB -0.521 37.428 38.000 -0.086 0.000 1.044 198 I HN 0.375 nan 8.210 nan 0.000 0.408 199 Q N 0.579 120.363 119.800 -0.026 0.000 2.119 199 Q HA -0.126 4.214 4.340 -0.001 0.000 0.201 199 Q C 2.094 178.126 176.000 0.053 0.000 0.972 199 Q CA 1.953 57.743 55.803 -0.022 0.000 0.847 199 Q CB -0.746 27.952 28.738 -0.067 0.000 0.903 199 Q HN 0.398 nan 8.270 nan 0.000 0.433 200 S N 1.877 117.609 115.700 0.054 0.000 2.383 200 S HA 0.012 4.482 4.470 -0.001 0.000 0.227 200 S C 2.171 176.864 174.600 0.155 0.000 1.026 200 S CA 1.139 59.397 58.200 0.097 0.000 0.981 200 S CB -0.307 62.950 63.200 0.096 0.000 0.818 200 S HN 0.622 nan 8.310 nan 0.000 0.472 201 A N 0.390 123.268 122.820 0.096 0.000 1.929 201 A HA -0.025 4.295 4.320 -0.001 0.000 0.216 201 A C 1.887 179.569 177.584 0.163 0.000 1.176 201 A CA 1.065 53.149 52.037 0.079 0.000 0.628 201 A CB -0.859 17.934 19.000 -0.346 0.000 0.816 201 A HN 0.596 nan 8.150 nan 0.000 0.444 202 Y N 1.181 121.482 120.300 0.000 0.000 2.145 202 Y HA -0.233 4.316 4.550 -0.001 0.000 0.286 202 Y C 2.725 178.657 175.900 0.053 0.000 1.145 202 Y CA 1.919 60.029 58.100 0.017 0.000 1.148 202 Y CB -0.060 38.396 38.460 -0.007 0.000 0.981 202 Y HN 0.342 nan 8.280 nan 0.000 0.507 203 S N 0.668 116.581 115.700 0.355 0.000 2.355 203 S HA -0.191 4.278 4.470 -0.001 0.000 0.222 203 S C 1.578 176.277 174.600 0.164 0.000 1.031 203 S CA 1.351 59.700 58.200 0.247 0.000 0.993 203 S CB -0.444 62.854 63.200 0.163 0.000 0.859 203 S HN 0.529 nan 8.310 nan 0.000 0.453 204 N N 1.356 120.163 118.700 0.178 0.000 2.120 204 N HA -0.044 4.696 4.740 -0.001 0.000 0.188 204 N C 1.693 177.276 175.510 0.121 0.000 1.024 204 N CA 0.817 53.953 53.050 0.142 0.000 0.852 204 N CB -0.771 37.826 38.487 0.183 0.000 1.003 204 N HN 0.192 nan 8.380 nan 0.000 0.424 205 V N 0.986 120.995 119.914 0.159 0.000 2.358 205 V HA -0.197 3.923 4.120 -0.001 0.000 0.246 205 V C 2.102 178.218 176.094 0.037 0.000 1.047 205 V CA 1.792 64.154 62.300 0.102 0.000 1.035 205 V CB -0.946 30.927 31.823 0.082 0.000 0.658 205 V HN 0.357 nan 8.190 nan 0.000 0.452 206 T N -0.147 114.411 114.554 0.007 0.000 2.665 206 T HA -0.228 4.121 4.350 -0.001 0.000 0.268 206 T C 1.614 176.333 174.700 0.031 0.000 1.035 206 T CA 1.836 63.938 62.100 0.004 0.000 1.151 206 T CB -0.417 68.476 68.868 0.042 0.000 0.862 206 T HN 0.494 nan 8.240 nan 0.000 0.438 207 D N 0.453 120.880 120.400 0.046 0.000 2.178 207 D HA 0.002 4.641 4.640 -0.001 0.000 0.202 207 D C 1.917 178.233 176.300 0.026 0.000 0.974 207 D CA 0.815 54.834 54.000 0.031 0.000 0.841 207 D CB -0.263 40.557 40.800 0.032 0.000 0.953 207 D HN 0.228 nan 8.370 nan 0.000 0.478 208 M N 0.035 119.670 119.600 0.059 0.000 2.349 208 M HA 0.062 4.541 4.480 -0.001 0.000 0.266 208 M C 1.908 178.300 176.300 0.154 0.000 1.076 208 M CA 0.673 56.045 55.300 0.120 0.000 1.126 208 M CB -0.077 32.603 32.600 0.134 0.000 1.392 208 M HN -0.080 nan 8.290 nan 0.000 0.440 209 L N -1.473 119.804 121.223 0.089 0.000 2.156 209 L HA -0.165 4.174 4.340 -0.001 0.000 0.208 209 L C 2.067 178.960 176.870 0.038 0.000 1.095 209 L CA 1.053 55.938 54.840 0.075 0.000 0.770 209 L CB -0.827 41.253 42.059 0.034 0.000 0.914 209 L HN 0.247 nan 8.230 nan 0.000 0.439 210 T N -0.537 114.021 114.554 0.007 0.000 2.708 210 T HA -0.250 4.100 4.350 -0.001 0.000 0.266 210 T C 1.948 176.598 174.700 -0.083 0.000 1.037 210 T CA 1.427 63.512 62.100 -0.026 0.000 1.146 210 T CB -0.064 68.790 68.868 -0.024 0.000 0.865 210 T HN 0.210 nan 8.240 nan 0.000 0.435 211 K N -0.146 120.165 120.400 -0.149 0.000 2.097 211 K HA -0.079 4.241 4.320 -0.001 0.000 0.206 211 K C -0.251 175.994 176.600 -0.592 0.000 1.049 211 K CA 1.167 57.212 56.287 -0.405 0.000 0.933 211 K CB 0.039 32.223 32.500 -0.526 0.000 0.717 211 K HN 0.393 nan 8.250 nan 0.000 0.442 212 Y N 0.137 120.435 120.300 -0.003 0.000 2.748 212 Y HA 0.235 4.784 4.550 -0.001 0.000 0.359 212 Y C -1.975 173.925 175.900 -0.001 0.000 1.030 212 Y CA -2.335 55.763 58.100 -0.002 0.000 1.169 212 Y CB 1.336 39.795 38.460 -0.002 0.000 1.127 212 Y HN 0.115 nan 8.280 nan 0.000 0.644 213 P HA -0.090 nan 4.420 nan 0.000 0.217 213 P C -0.228 177.105 177.300 0.054 0.000 1.154 213 P CA 1.066 64.196 63.100 0.051 0.000 0.841 213 P CB 0.473 32.183 31.700 0.018 0.000 0.788 214 N N 0.946 119.680 118.700 0.057 0.000 2.408 214 N HA 0.091 4.831 4.740 -0.001 0.000 0.260 214 N C -0.199 175.337 175.510 0.044 0.000 1.242 214 N CA -0.349 52.726 53.050 0.043 0.000 0.959 214 N CB 0.358 38.866 38.487 0.035 0.000 1.201 214 N HN -0.042 nan 8.380 nan 0.000 0.511 215 E N -0.889 119.329 120.200 0.030 0.000 2.344 215 E HA 0.390 4.739 4.350 -0.001 0.000 0.270 215 E C 1.044 177.656 176.600 0.020 0.000 1.021 215 E CA 0.384 56.798 56.400 0.023 0.000 0.887 215 E CB 0.256 29.965 29.700 0.016 0.000 0.997 215 E HN 0.847 nan 8.360 nan 0.000 0.429 216 G N 3.039 111.848 108.800 0.014 0.000 2.232 216 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.226 216 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.226 216 G C 0.831 175.727 174.900 -0.006 0.000 0.996 216 G CA 0.198 45.301 45.100 0.004 0.000 0.626 216 G HN 0.541 nan 8.290 nan 0.000 0.509 217 D N -0.299 120.106 120.400 0.009 0.000 2.144 217 D HA 0.172 4.812 4.640 -0.001 0.000 0.200 217 D C 1.139 177.375 176.300 -0.107 0.000 0.978 217 D CA 1.774 55.768 54.000 -0.009 0.000 0.833 217 D CB 0.406 41.269 40.800 0.105 0.000 0.961 217 D HN 0.755 nan 8.370 nan 0.000 0.470 218 V N -0.772 119.108 119.914 -0.056 0.000 2.733 218 V HA 0.631 4.750 4.120 -0.001 0.000 0.306 218 V C 0.465 176.552 176.094 -0.012 0.000 1.084 218 V CA -0.225 62.034 62.300 -0.069 0.000 0.905 218 V CB 1.973 33.756 31.823 -0.067 0.000 1.010 218 V HN 0.092 nan 8.190 nan 0.000 0.424 219 G N 4.120 112.918 108.800 -0.003 0.000 2.833 219 G HA2 0.720 4.680 3.960 -0.001 0.000 0.214 219 G HA3 0.720 4.680 3.960 -0.001 0.000 0.214 219 G C 0.235 175.181 174.900 0.076 0.000 1.075 219 G CA 0.564 45.679 45.100 0.025 0.000 0.799 219 G HN 1.525 nan 8.290 nan 0.000 0.541 220 A N 0.044 122.922 122.820 0.096 0.000 2.612 220 A HA 0.702 5.022 4.320 -0.001 0.000 0.293 220 A C -1.801 175.912 177.584 0.215 0.000 1.075 220 A CA -0.535 51.624 52.037 0.203 0.000 0.680 220 A CB 1.175 20.309 19.000 0.223 0.000 1.279 220 A HN 0.162 nan 8.150 nan 0.000 0.411 221 I N -0.341 120.416 120.570 0.313 0.000 2.545 221 I HA 0.536 4.705 4.170 -0.001 0.000 0.292 221 I C -1.046 175.333 176.117 0.436 0.000 1.040 221 I CA -0.212 61.281 61.300 0.322 0.000 1.068 221 I CB 1.614 39.765 38.000 0.253 0.000 1.251 221 I HN 0.933 nan 8.210 nan 0.000 0.424 222 W N 5.345 126.786 121.300 0.235 0.000 2.915 222 W HA 0.759 5.419 4.660 -0.001 0.000 0.337 222 W C -1.310 175.344 176.519 0.225 0.000 1.102 222 W CA -0.256 57.213 57.345 0.208 0.000 1.224 222 W CB 1.892 31.436 29.460 0.141 0.000 1.416 222 W HN 0.715 nan 8.180 nan 0.000 0.503 223 A N 2.733 125.140 122.820 -0.689 0.000 2.566 223 A HA 0.483 4.802 4.320 -0.001 0.000 0.292 223 A C 0.305 177.028 177.584 -1.435 0.000 1.112 223 A CA -0.222 51.345 52.037 -0.784 0.000 0.707 223 A CB 0.500 19.223 19.000 -0.462 0.000 1.302 223 A HN 1.223 nan 8.150 nan 0.000 0.409 224 c N -0.945 117.163 118.600 -0.821 0.000 2.562 224 c HA 0.451 5.020 4.570 -0.001 0.000 0.266 224 c C 0.396 174.413 174.090 -0.122 0.000 1.382 224 c CA -0.217 55.852 56.329 -0.434 0.000 1.742 224 c CB -1.770 40.753 42.510 0.021 0.000 1.812 224 c HN 0.951 nan 8.230 nan 0.000 0.559 225 W N 1.483 122.511 121.300 -0.452 0.000 3.118 225 W HA 0.524 5.183 4.660 -0.001 0.000 0.328 225 W C -0.268 175.969 176.519 -0.470 0.000 1.239 225 W CA -0.678 56.418 57.345 -0.415 0.000 1.176 225 W CB 0.042 29.257 29.460 -0.409 0.000 1.433 225 W HN 0.156 nan 8.180 nan 0.000 0.562 226 D N -0.176 119.936 120.400 -0.480 0.000 2.305 226 D HA -0.067 4.573 4.640 -0.001 0.000 0.206 226 D C 1.605 177.350 176.300 -0.925 0.000 0.974 226 D CA 0.502 54.020 54.000 -0.804 0.000 0.871 226 D CB -0.363 40.044 40.800 -0.656 0.000 0.947 226 D HN 0.066 nan 8.370 nan 0.000 0.516 227 V N 1.948 121.313 119.914 -0.916 0.000 2.282 227 V HA -0.180 3.940 4.120 -0.001 0.000 0.249 227 V C -0.320 175.229 176.094 -0.908 0.000 1.057 227 V CA 2.265 64.031 62.300 -0.889 0.000 1.032 227 V CB -1.752 29.473 31.823 -0.997 0.000 0.645 227 V HN 0.295 nan 8.190 nan 0.000 0.447 228 P HA -0.103 nan 4.420 nan 0.000 0.226 228 P C 1.638 178.475 177.300 -0.772 0.000 1.153 228 P CA 1.265 63.828 63.100 -0.896 0.000 0.777 228 P CB -0.105 30.987 31.700 -1.013 0.000 0.794 229 M N -1.323 117.786 119.600 -0.819 0.000 2.492 229 M HA 0.034 4.513 4.480 -0.001 0.000 0.262 229 M C 2.132 178.197 176.300 -0.392 0.000 1.090 229 M CA 0.521 55.418 55.300 -0.672 0.000 1.110 229 M CB -1.000 31.028 32.600 -0.953 0.000 1.407 229 M HN -0.027 nan 8.290 nan 0.000 0.470 230 I N -0.078 120.271 120.570 -0.367 0.000 2.142 230 I HA -0.211 3.958 4.170 -0.001 0.000 0.240 230 I C 2.565 178.657 176.117 -0.042 0.000 1.078 230 I CA 1.549 62.812 61.300 -0.062 0.000 1.343 230 I CB -0.990 36.962 38.000 -0.079 0.000 1.046 230 I HN 0.305 nan 8.210 nan 0.000 0.405 231 G N 0.407 109.142 108.800 -0.109 0.000 2.421 231 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.216 231 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.216 231 G C 1.863 176.760 174.900 -0.005 0.000 1.171 231 G CA 0.854 45.963 45.100 0.015 0.000 0.775 231 G HN 0.499 nan 8.290 nan 0.000 0.543 232 A N 0.232 122.979 122.820 -0.122 0.000 1.940 232 A HA -0.028 4.291 4.320 -0.001 0.000 0.219 232 A C 2.532 180.072 177.584 -0.073 0.000 1.176 232 A CA 2.489 54.467 52.037 -0.099 0.000 0.631 232 A CB -0.910 18.018 19.000 -0.119 0.000 0.814 232 A HN 0.310 nan 8.150 nan 0.000 0.446 233 T N -0.135 114.404 114.554 -0.025 0.000 2.777 233 T HA -0.162 4.188 4.350 -0.001 0.000 0.266 233 T C 2.073 176.755 174.700 -0.030 0.000 1.040 233 T CA 1.706 63.809 62.100 0.004 0.000 1.141 233 T CB -0.250 68.668 68.868 0.083 0.000 0.868 233 T HN 0.627 nan 8.240 nan 0.000 0.444 234 Q N 0.698 120.497 119.800 -0.002 0.000 2.061 234 Q HA -0.041 4.298 4.340 -0.001 0.000 0.204 234 Q C 2.734 178.638 176.000 -0.159 0.000 0.984 234 Q CA 1.516 57.343 55.803 0.040 0.000 0.846 234 Q CB -0.371 28.517 28.738 0.250 0.000 0.902 234 Q HN 0.554 nan 8.270 nan 0.000 0.421 235 A N 0.718 123.209 122.820 -0.549 0.000 1.908 235 A HA -0.184 4.135 4.320 -0.001 0.000 0.218 235 A C 2.035 179.406 177.584 -0.356 0.000 1.181 235 A CA 1.275 52.781 52.037 -0.886 0.000 0.627 235 A CB -0.695 17.786 19.000 -0.865 0.000 0.818 235 A HN 0.316 nan 8.150 nan 0.000 0.445 236 L N -1.511 119.594 121.223 -0.197 0.000 2.156 236 L HA -0.176 4.163 4.340 -0.001 0.000 0.208 236 L C 2.816 179.642 176.870 -0.073 0.000 1.095 236 L CA 1.552 56.332 54.840 -0.100 0.000 0.770 236 L CB -0.443 41.582 42.059 -0.056 0.000 0.914 236 L HN 0.504 nan 8.230 nan 0.000 0.439 237 Q N -0.143 119.616 119.800 -0.069 0.000 2.123 237 Q HA -0.126 4.213 4.340 -0.001 0.000 0.199 237 Q C 2.320 178.307 176.000 -0.021 0.000 0.966 237 Q CA 1.441 57.224 55.803 -0.034 0.000 0.845 237 Q CB -0.006 28.721 28.738 -0.017 0.000 0.907 237 Q HN 0.499 nan 8.270 nan 0.000 0.439 238 A N 0.247 123.048 122.820 -0.031 0.000 1.930 238 A HA -0.035 4.285 4.320 -0.001 0.000 0.217 238 A C 2.107 179.685 177.584 -0.011 0.000 1.175 238 A CA 1.409 53.449 52.037 0.005 0.000 0.627 238 A CB -0.669 18.359 19.000 0.047 0.000 0.815 238 A HN 0.451 nan 8.150 nan 0.000 0.443 239 A N -1.429 121.365 122.820 -0.043 0.000 2.206 239 A HA 0.385 4.704 4.320 -0.001 0.000 0.211 239 A C 1.774 179.350 177.584 -0.014 0.000 1.158 239 A CA 1.186 53.206 52.037 -0.028 0.000 0.761 239 A CB -1.099 17.876 19.000 -0.041 0.000 0.801 239 A HN 1.893 nan 8.150 nan 0.000 0.473 240 G N -0.934 107.858 108.800 -0.014 0.000 2.221 240 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.265 240 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.265 240 G C 0.160 175.054 174.900 -0.009 0.000 1.041 240 G CA 0.520 45.614 45.100 -0.009 0.000 0.807 240 G HN 0.607 nan 8.290 nan 0.000 0.502 241 R N 0.595 121.086 120.500 -0.014 0.000 2.215 241 R HA 0.566 4.906 4.340 -0.001 0.000 0.337 241 R C 1.556 177.850 176.300 -0.010 0.000 1.010 241 R CA 0.328 56.423 56.100 -0.009 0.000 0.871 241 R CB 0.427 30.721 30.300 -0.010 0.000 1.134 241 R HN 0.274 nan 8.270 nan 0.000 0.477 242 T N -1.332 113.218 114.554 -0.006 0.000 3.145 242 T HA 0.035 4.385 4.350 -0.001 0.000 0.255 242 T C 0.401 175.099 174.700 -0.003 0.000 1.039 242 T CA -0.006 62.089 62.100 -0.008 0.000 0.928 242 T CB -0.029 68.834 68.868 -0.008 0.000 1.029 242 T HN 0.597 nan 8.240 nan 0.000 0.554 243 D N 0.645 121.047 120.400 0.004 0.000 2.469 243 D HA 0.192 4.831 4.640 -0.001 0.000 0.215 243 D C 0.182 176.495 176.300 0.021 0.000 1.154 243 D CA -0.374 53.633 54.000 0.011 0.000 0.832 243 D CB 0.275 41.082 40.800 0.011 0.000 1.008 243 D HN 0.428 nan 8.370 nan 0.000 0.506 244 I N 0.779 121.360 120.570 0.020 0.000 2.569 244 I HA 0.402 4.572 4.170 -0.001 0.000 0.296 244 I C -0.005 176.130 176.117 0.029 0.000 1.028 244 I CA -0.883 60.440 61.300 0.038 0.000 1.082 244 I CB 2.103 40.125 38.000 0.037 0.000 1.264 244 I HN -0.334 nan 8.210 nan 0.000 0.429 245 R N 2.701 123.240 120.500 0.065 0.000 2.740 245 R HA 0.635 4.974 4.340 -0.001 0.000 0.282 245 R C -0.765 175.497 176.300 -0.065 0.000 0.969 245 R CA -0.726 55.354 56.100 -0.033 0.000 0.918 245 R CB 2.376 32.651 30.300 -0.042 0.000 1.175 245 R HN 0.736 nan 8.270 nan 0.000 0.464 246 T N -1.075 113.330 114.554 -0.248 0.000 2.888 246 T HA 0.668 5.018 4.350 -0.001 0.000 0.284 246 T C -0.745 173.745 174.700 -0.350 0.000 1.017 246 T CA -0.634 61.395 62.100 -0.117 0.000 1.022 246 T CB 1.010 69.902 68.868 0.040 0.000 1.013 246 T HN 0.426 nan 8.240 nan 0.000 0.465 247 Y N 0.097 120.466 120.300 0.115 0.000 2.386 247 Y HA 0.698 5.247 4.550 -0.001 0.000 0.334 247 Y C 0.512 176.306 175.900 -0.177 0.000 1.002 247 Y CA -0.721 57.428 58.100 0.083 0.000 1.068 247 Y CB 2.641 41.195 38.460 0.156 0.000 1.203 247 Y HN 1.264 nan 8.280 nan 0.000 0.443 248 G N 0.821 109.590 108.800 -0.051 0.000 2.682 248 G HA2 0.652 4.611 3.960 -0.001 0.000 0.290 248 G HA3 0.652 4.611 3.960 -0.001 0.000 0.290 248 G C -2.108 172.710 174.900 -0.135 0.000 1.425 248 G CA -0.869 44.044 45.100 -0.311 0.000 0.807 248 G HN 0.386 nan 8.290 nan 0.000 0.482 249 V N 0.378 120.186 119.914 -0.176 0.000 2.555 249 V HA 0.749 4.869 4.120 -0.001 0.000 0.302 249 V C -0.064 176.001 176.094 -0.047 0.000 1.038 249 V CA -0.178 62.082 62.300 -0.067 0.000 0.887 249 V CB 1.748 33.523 31.823 -0.081 0.000 0.991 249 V HN 0.949 nan 8.190 nan 0.000 0.434 250 D N 2.147 122.568 120.400 0.034 0.000 2.707 250 D HA 0.001 4.640 4.640 -0.001 0.000 0.328 250 D C 1.138 177.570 176.300 0.220 0.000 0.378 250 D CA 1.259 55.329 54.000 0.116 0.000 0.902 250 D CB -1.082 39.799 40.800 0.135 0.000 1.511 250 D HN 1.321 nan 8.370 nan 0.000 0.658 251 G N 1.083 109.994 108.800 0.184 0.000 2.142 251 G HA2 -0.128 3.831 3.960 -0.001 0.000 0.225 251 G HA3 -0.128 3.831 3.960 -0.001 0.000 0.225 251 G C 0.125 175.132 174.900 0.178 0.000 1.015 251 G CA 0.869 46.077 45.100 0.180 0.000 0.716 251 G HN 1.055 nan 8.290 nan 0.000 0.508 252 S N -0.276 115.540 115.700 0.193 0.000 2.549 252 S HA 0.474 4.944 4.470 -0.001 0.000 0.286 252 S C -0.514 174.169 174.600 0.138 0.000 1.314 252 S CA -0.298 58.005 58.200 0.171 0.000 1.062 252 S CB 1.825 65.123 63.200 0.165 0.000 0.865 252 S HN 0.058 nan 8.310 nan 0.000 0.498 253 P HA -0.151 nan 4.420 nan 0.000 0.216 253 P C 1.422 178.754 177.300 0.053 0.000 1.150 253 P CA 1.327 64.466 63.100 0.065 0.000 0.843 253 P CB 0.097 31.827 31.700 0.049 0.000 0.787 254 E N -1.513 118.728 120.200 0.068 0.000 2.051 254 E HA -0.210 4.139 4.350 -0.001 0.000 0.192 254 E C 1.748 178.392 176.600 0.073 0.000 0.991 254 E CA 0.944 57.379 56.400 0.058 0.000 0.799 254 E CB -0.537 29.200 29.700 0.061 0.000 0.748 254 E HN 0.101 nan 8.360 nan 0.000 0.449 255 F N 0.307 120.230 119.950 -0.044 0.000 2.325 255 F HA -0.084 4.442 4.527 -0.001 0.000 0.299 255 F C 1.888 177.657 175.800 -0.052 0.000 1.090 255 F CA 0.693 58.653 58.000 -0.066 0.000 1.392 255 F CB 0.044 38.987 39.000 -0.094 0.000 1.053 255 F HN -0.090 nan 8.300 nan 0.000 0.521 256 V N -0.144 119.748 119.914 -0.037 0.000 2.427 256 V HA -0.270 3.849 4.120 -0.001 0.000 0.248 256 V C 2.311 178.322 176.094 -0.139 0.000 1.051 256 V CA 2.094 64.338 62.300 -0.094 0.000 1.048 256 V CB -0.611 31.213 31.823 0.001 0.000 0.666 256 V HN 0.321 nan 8.190 nan 0.000 0.456 257 E N -0.282 119.858 120.200 -0.100 0.000 2.110 257 E HA -0.227 4.122 4.350 -0.001 0.000 0.193 257 E C 2.258 178.770 176.600 -0.146 0.000 0.988 257 E CA 1.460 57.804 56.400 -0.093 0.000 0.804 257 E CB -0.108 29.562 29.700 -0.051 0.000 0.745 257 E HN 0.547 nan 8.360 nan 0.000 0.458 258 M N -0.407 119.060 119.600 -0.222 0.000 2.099 258 M HA -0.155 4.325 4.480 -0.001 0.000 0.262 258 M C 2.286 178.374 176.300 -0.354 0.000 1.067 258 M CA 0.966 56.095 55.300 -0.284 0.000 1.124 258 M CB -0.002 32.388 32.600 -0.349 0.000 1.353 258 M HN 0.048 nan 8.290 nan 0.000 0.410 259 V N 0.436 120.055 119.914 -0.492 0.000 2.343 259 V HA -0.262 3.858 4.120 -0.001 0.000 0.247 259 V C 2.589 178.551 176.094 -0.220 0.000 1.051 259 V CA 2.050 64.108 62.300 -0.403 0.000 1.036 259 V CB -1.155 30.421 31.823 -0.413 0.000 0.654 259 V HN 0.528 nan 8.190 nan 0.000 0.451 260 A N -0.332 122.385 122.820 -0.172 0.000 1.930 260 A HA -0.144 4.176 4.320 -0.001 0.000 0.217 260 A C 1.296 178.824 177.584 -0.093 0.000 1.175 260 A CA 1.037 53.010 52.037 -0.107 0.000 0.627 260 A CB -0.446 18.505 19.000 -0.081 0.000 0.815 260 A HN 0.551 nan 8.150 nan 0.000 0.443 261 D N 0.207 120.543 120.400 -0.107 0.000 2.382 261 D HA 0.136 4.776 4.640 -0.001 0.000 0.259 261 D C -1.438 174.812 176.300 -0.083 0.000 1.224 261 D CA -1.892 52.057 54.000 -0.085 0.000 0.894 261 D CB 0.951 41.700 40.800 -0.085 0.000 1.127 261 D HN 0.133 nan 8.370 nan 0.000 0.487 262 P HA -0.087 nan 4.420 nan 0.000 0.234 262 P C 0.395 177.666 177.300 -0.049 0.000 1.167 262 P CA 0.693 63.761 63.100 -0.053 0.000 0.763 262 P CB 0.493 32.170 31.700 -0.038 0.000 0.835 263 E N -0.029 120.141 120.200 -0.049 0.000 2.452 263 E HA 0.041 4.390 4.350 -0.001 0.000 0.197 263 E C 0.950 177.520 176.600 -0.049 0.000 1.022 263 E CA 0.301 56.676 56.400 -0.041 0.000 0.890 263 E CB 0.218 29.899 29.700 -0.032 0.000 0.918 263 E HN 0.279 nan 8.360 nan 0.000 0.496 264 S N 1.828 117.487 115.700 -0.069 0.000 2.554 264 S HA 0.268 4.737 4.470 -0.001 0.000 0.278 264 S C -1.827 172.715 174.600 -0.095 0.000 1.242 264 S CA -1.312 56.840 58.200 -0.080 0.000 1.051 264 S CB 1.954 65.094 63.200 -0.101 0.000 0.986 264 S HN -0.203 nan 8.310 nan 0.000 0.502 265 P HA 0.130 nan 4.420 nan 0.000 0.247 265 P C 0.276 177.498 177.300 -0.129 0.000 1.225 265 P CA 0.137 63.187 63.100 -0.084 0.000 0.768 265 P CB -0.583 31.086 31.700 -0.051 0.000 1.020 266 A N 0.464 123.176 122.820 -0.181 0.000 2.492 266 A HA 0.411 4.730 4.320 -0.001 0.000 0.254 266 A C 1.632 179.010 177.584 -0.343 0.000 1.091 266 A CA 0.380 52.239 52.037 -0.297 0.000 0.768 266 A CB -0.082 18.554 19.000 -0.606 0.000 1.028 266 A HN 0.253 nan 8.150 nan 0.000 0.498 267 G N 1.330 109.865 108.800 -0.442 0.000 2.570 267 G HA2 0.499 4.458 3.960 -0.001 0.000 0.209 267 G HA3 0.499 4.458 3.960 -0.001 0.000 0.209 267 G C 0.452 175.176 174.900 -0.293 0.000 1.168 267 G CA 0.942 45.742 45.100 -0.501 0.000 0.831 267 G HN 1.761 nan 8.290 nan 0.000 0.564 268 A N -1.344 121.332 122.820 -0.241 0.000 2.605 268 A HA 0.636 4.955 4.320 -0.001 0.000 0.294 268 A C -1.971 175.718 177.584 0.174 0.000 1.062 268 A CA -0.342 51.722 52.037 0.045 0.000 0.682 268 A CB 1.698 20.840 19.000 0.238 0.000 1.278 268 A HN 0.966 nan 8.150 nan 0.000 0.410 269 V N 1.045 121.052 119.914 0.154 0.000 2.638 269 V HA 0.727 4.846 4.120 -0.001 0.000 0.306 269 V C 0.111 176.291 176.094 0.143 0.000 1.052 269 V CA 0.088 62.519 62.300 0.218 0.000 0.885 269 V CB 1.647 33.650 31.823 0.300 0.000 0.999 269 V HN 2.014 nan 8.190 nan 0.000 0.424 270 A N 6.067 128.963 122.820 0.126 0.000 2.539 270 A HA 0.748 5.067 4.320 -0.001 0.000 0.306 270 A C 0.576 178.221 177.584 0.101 0.000 1.392 270 A CA 0.314 52.410 52.037 0.097 0.000 1.060 270 A CB -0.032 19.014 19.000 0.077 0.000 1.134 270 A HN 1.707 nan 8.150 nan 0.000 0.542 271 A N 3.760 126.642 122.820 0.104 0.000 2.396 271 A HA 0.457 4.777 4.320 -0.001 0.000 0.279 271 A C 0.493 178.157 177.584 0.132 0.000 1.165 271 A CA -0.158 51.950 52.037 0.119 0.000 0.824 271 A CB 0.013 19.071 19.000 0.097 0.000 1.100 271 A HN 0.867 nan 8.150 nan 0.000 0.516 272 Q N 1.041 120.957 119.800 0.192 0.000 2.180 272 Q HA 0.375 4.715 4.340 -0.001 0.000 0.241 272 Q C -0.647 175.473 176.000 0.200 0.000 0.970 272 Q CA -0.511 55.438 55.803 0.244 0.000 0.919 272 Q CB 1.242 30.248 28.738 0.446 0.000 1.222 272 Q HN 0.774 nan 8.270 nan 0.000 0.482 273 Q N 1.316 121.213 119.800 0.162 0.000 2.644 273 Q HA 0.193 4.532 4.340 -0.001 0.000 0.245 273 Q C -1.883 174.084 176.000 -0.055 0.000 1.064 273 Q CA -1.662 54.172 55.803 0.051 0.000 0.860 273 Q CB 1.200 29.967 28.738 0.048 0.000 1.145 273 Q HN 0.389 nan 8.270 nan 0.000 0.515 274 P HA -0.134 nan 4.420 nan 0.000 0.218 274 P C 0.904 177.942 177.300 -0.437 0.000 1.149 274 P CA 1.156 63.813 63.100 -0.738 0.000 0.817 274 P CB 0.454 31.313 31.700 -1.402 0.000 0.785 275 S N 0.015 115.557 115.700 -0.262 0.000 2.383 275 S HA -0.103 4.367 4.470 -0.001 0.000 0.227 275 S C 1.834 176.369 174.600 -0.108 0.000 1.026 275 S CA 1.020 59.120 58.200 -0.166 0.000 0.981 275 S CB -0.581 62.553 63.200 -0.111 0.000 0.818 275 S HN 0.203 nan 8.310 nan 0.000 0.472 276 E N 1.235 121.391 120.200 -0.074 0.000 2.072 276 E HA 0.029 4.378 4.350 -0.001 0.000 0.190 276 E C 2.033 178.625 176.600 -0.013 0.000 0.982 276 E CA 0.554 56.938 56.400 -0.025 0.000 0.803 276 E CB -0.365 29.342 29.700 0.012 0.000 0.755 276 E HN 0.493 nan 8.360 nan 0.000 0.453 277 I N 0.798 121.356 120.570 -0.021 0.000 2.163 277 I HA -0.220 3.949 4.170 -0.001 0.000 0.243 277 I C 2.453 178.563 176.117 -0.011 0.000 1.085 277 I CA 1.496 62.809 61.300 0.022 0.000 1.347 277 I CB -0.487 37.549 38.000 0.060 0.000 1.044 277 I HN 0.127 nan 8.210 nan 0.000 0.408 278 G N 0.286 109.035 108.800 -0.086 0.000 2.422 278 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.218 278 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.218 278 G C 1.701 176.562 174.900 -0.065 0.000 1.146 278 G CA 0.746 45.797 45.100 -0.082 0.000 0.769 278 G HN 0.288 nan 8.290 nan 0.000 0.547 279 K N -0.134 120.231 120.400 -0.058 0.000 2.025 279 K HA 0.097 4.417 4.320 -0.001 0.000 0.207 279 K C 2.488 179.068 176.600 -0.033 0.000 1.049 279 K CA 0.779 57.037 56.287 -0.048 0.000 0.933 279 K CB -0.258 32.218 32.500 -0.040 0.000 0.714 279 K HN 0.309 nan 8.250 nan 0.000 0.438 280 L N 0.258 121.477 121.223 -0.007 0.000 2.141 280 L HA -0.116 4.224 4.340 -0.001 0.000 0.209 280 L C 2.529 179.404 176.870 0.010 0.000 1.094 280 L CA 1.007 55.855 54.840 0.014 0.000 0.763 280 L CB -0.490 41.600 42.059 0.052 0.000 0.908 280 L HN 0.270 nan 8.230 nan 0.000 0.437 281 A N -0.280 122.547 122.820 0.011 0.000 1.933 281 A HA -0.133 4.187 4.320 -0.001 0.000 0.218 281 A C 2.329 179.850 177.584 -0.106 0.000 1.175 281 A CA 1.729 53.770 52.037 0.007 0.000 0.628 281 A CB -0.684 18.337 19.000 0.036 0.000 0.814 281 A HN 0.194 nan 8.150 nan 0.000 0.444 282 V N -0.681 119.166 119.914 -0.112 0.000 2.379 282 V HA -0.247 3.872 4.120 -0.001 0.000 0.245 282 V C 2.626 178.628 176.094 -0.153 0.000 1.044 282 V CA 2.121 64.326 62.300 -0.159 0.000 1.036 282 V CB -0.751 31.000 31.823 -0.120 0.000 0.664 282 V HN 0.641 nan 8.190 nan 0.000 0.453 283 Q N 0.254 119.998 119.800 -0.094 0.000 2.112 283 Q HA -0.219 4.121 4.340 -0.001 0.000 0.206 283 Q C 2.181 178.138 176.000 -0.071 0.000 0.987 283 Q CA 1.909 57.672 55.803 -0.066 0.000 0.858 283 Q CB -0.200 28.519 28.738 -0.032 0.000 0.905 283 Q HN 0.589 nan 8.270 nan 0.000 0.420 284 N N -0.899 117.753 118.700 -0.080 0.000 2.244 284 N HA -0.114 4.625 4.740 -0.001 0.000 0.183 284 N C 1.602 176.997 175.510 -0.192 0.000 1.016 284 N CA 1.099 54.125 53.050 -0.040 0.000 0.866 284 N CB 0.011 38.544 38.487 0.077 0.000 0.980 284 N HN 0.112 nan 8.380 nan 0.000 0.430 285 V N 1.550 121.143 119.914 -0.536 0.000 2.307 285 V HA -0.155 3.964 4.120 -0.001 0.000 0.245 285 V C 2.480 178.454 176.094 -0.201 0.000 1.045 285 V CA 1.697 63.569 62.300 -0.712 0.000 1.024 285 V CB -0.942 30.456 31.823 -0.709 0.000 0.651 285 V HN 0.244 nan 8.190 nan 0.000 0.449 286 A N 0.036 122.770 122.820 -0.143 0.000 1.908 286 A HA -0.255 4.064 4.320 -0.001 0.000 0.218 286 A C 2.387 179.961 177.584 -0.016 0.000 1.181 286 A CA 2.001 54.000 52.037 -0.064 0.000 0.627 286 A CB -0.509 18.454 19.000 -0.062 0.000 0.818 286 A HN 0.515 nan 8.150 nan 0.000 0.445 287 R N -1.828 118.675 120.500 0.006 0.000 2.073 287 R HA -0.160 4.179 4.340 -0.001 0.000 0.234 287 R C 2.312 178.663 176.300 0.085 0.000 1.134 287 R CA 1.738 57.863 56.100 0.041 0.000 0.952 287 R CB -0.571 29.762 30.300 0.055 0.000 0.850 287 R HN 0.835 nan 8.270 nan 0.000 0.433 288 H N 0.819 119.927 119.070 0.064 0.000 2.353 288 H HA -0.016 4.539 4.556 -0.001 0.000 0.300 288 H C 1.858 177.237 175.328 0.085 0.000 1.090 288 H CA 1.497 57.623 56.048 0.130 0.000 1.327 288 H CB -0.101 29.869 29.762 0.347 0.000 1.383 288 H HN 0.060 nan 8.280 nan 0.000 0.508 289 L N -0.282 120.953 121.223 0.021 0.000 2.217 289 L HA 0.031 4.371 4.340 -0.001 0.000 0.211 289 L C 2.271 179.101 176.870 -0.067 0.000 1.107 289 L CA 0.723 55.535 54.840 -0.048 0.000 0.783 289 L CB -0.367 41.706 42.059 0.023 0.000 0.919 289 L HN 0.392 nan 8.230 nan 0.000 0.442 290 A N 0.012 122.806 122.820 -0.043 0.000 2.276 290 A HA 0.332 4.651 4.320 -0.001 0.000 0.212 290 A C 1.580 179.134 177.584 -0.049 0.000 1.230 290 A CA 0.523 52.537 52.037 -0.038 0.000 0.844 290 A CB -0.706 18.281 19.000 -0.022 0.000 0.860 290 A HN 0.476 nan 8.150 nan 0.000 0.486 291 G N -0.464 108.283 108.800 -0.089 0.000 2.273 291 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.280 291 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.280 291 G C -0.051 174.823 174.900 -0.043 0.000 1.047 291 G CA 0.582 45.628 45.100 -0.090 0.000 0.869 291 G HN 0.687 nan 8.290 nan 0.000 0.502 292 Q N -0.736 119.055 119.800 -0.016 0.000 2.240 292 Q HA 0.505 4.844 4.340 -0.001 0.000 0.260 292 Q C -0.035 175.985 176.000 0.034 0.000 1.018 292 Q CA -0.987 54.822 55.803 0.009 0.000 0.898 292 Q CB 1.131 29.877 28.738 0.013 0.000 1.301 292 Q HN 0.236 nan 8.270 nan 0.000 0.469 293 E N 1.213 121.427 120.200 0.023 0.000 2.299 293 E HA 0.143 4.492 4.350 -0.001 0.000 0.272 293 E C -1.138 175.481 176.600 0.032 0.000 1.043 293 E CA 0.083 56.496 56.400 0.022 0.000 0.895 293 E CB 0.921 30.620 29.700 -0.001 0.000 1.011 293 E HN 0.208 nan 8.360 nan 0.000 0.432 294 V N 5.167 125.110 119.914 0.048 0.000 2.487 294 V HA 0.168 4.288 4.120 -0.001 0.000 0.298 294 V C 0.319 176.400 176.094 -0.022 0.000 1.028 294 V CA -1.043 61.286 62.300 0.049 0.000 0.860 294 V CB 1.841 33.751 31.823 0.146 0.000 0.991 294 V HN 0.423 nan 8.190 nan 0.000 0.427 295 K N 6.015 126.368 120.400 -0.079 0.000 2.319 295 K HA 0.220 4.539 4.320 -0.001 0.000 0.265 295 K C -1.406 175.081 176.600 -0.188 0.000 1.000 295 K CA -1.802 54.370 56.287 -0.193 0.000 0.943 295 K CB 0.836 33.150 32.500 -0.311 0.000 0.950 295 K HN 0.339 nan 8.250 nan 0.000 0.485 296 P HA -0.117 nan 4.420 nan 0.000 0.220 296 P C 0.053 177.350 177.300 -0.004 0.000 1.148 296 P CA 1.308 64.340 63.100 -0.113 0.000 0.803 296 P CB 0.058 31.722 31.700 -0.060 0.000 0.782 297 F N -3.160 116.726 119.950 -0.107 0.000 2.692 297 F HA 0.821 5.347 4.527 -0.002 0.000 0.320 297 F C -1.041 174.638 175.800 -0.203 0.000 1.123 297 F CA -1.104 56.811 58.000 -0.141 0.000 0.961 297 F CB 0.916 39.789 39.000 -0.213 0.000 1.383 297 F HN -0.481 nan 8.300 nan 0.000 0.483 298 T N 1.333 115.960 114.554 0.122 0.000 3.032 298 T HA 0.459 4.809 4.350 -0.001 0.000 0.312 298 T C -1.548 173.324 174.700 0.286 0.000 1.078 298 T CA -0.465 61.679 62.100 0.073 0.000 1.028 298 T CB 1.053 69.979 68.868 0.096 0.000 1.091 298 T HN 0.570 nan 8.240 nan 0.000 0.457 299 F N 1.778 121.875 119.950 0.245 0.000 2.458 299 F HA 0.672 5.199 4.527 -0.001 0.000 0.336 299 F C 0.668 176.554 175.800 0.144 0.000 1.114 299 F CA -1.324 56.797 58.000 0.202 0.000 0.987 299 F CB 1.431 40.558 39.000 0.211 0.000 1.130 299 F HN 0.628 nan 8.300 nan 0.000 0.458 300 A N 5.330 128.347 122.820 0.328 0.000 2.309 300 A HA 0.615 4.935 4.320 -0.001 0.000 0.298 300 A C -2.460 175.222 177.584 0.164 0.000 1.165 300 A CA -1.726 50.432 52.037 0.202 0.000 0.821 300 A CB 0.151 19.246 19.000 0.159 0.000 1.102 300 A HN 0.391 nan 8.150 nan 0.000 0.500 301 P HA 0.340 nan 4.420 nan 0.000 0.268 301 P C -0.444 176.905 177.300 0.083 0.000 1.205 301 P CA 0.278 63.437 63.100 0.099 0.000 0.771 301 P CB 1.011 32.764 31.700 0.089 0.000 0.858 302 A N 2.815 125.673 122.820 0.063 0.000 2.380 302 A HA 0.706 5.026 4.320 -0.001 0.000 0.315 302 A C -0.803 176.817 177.584 0.059 0.000 1.101 302 A CA -0.633 51.443 52.037 0.065 0.000 0.771 302 A CB 1.516 20.548 19.000 0.053 0.000 1.287 302 A HN 0.314 nan 8.150 nan 0.000 0.436 303 V N 0.981 120.934 119.914 0.064 0.000 2.735 303 V HA 0.500 4.619 4.120 -0.001 0.000 0.310 303 V C -0.744 175.389 176.094 0.065 0.000 1.061 303 V CA -0.616 61.720 62.300 0.059 0.000 0.913 303 V CB 1.579 33.434 31.823 0.054 0.000 1.005 303 V HN 0.818 nan 8.190 nan 0.000 0.428 304 L N 5.428 126.689 121.223 0.063 0.000 2.261 304 L HA 0.497 4.837 4.340 -0.001 0.000 0.289 304 L C -0.418 176.489 176.870 0.062 0.000 1.059 304 L CA 0.145 55.028 54.840 0.073 0.000 0.816 304 L CB 0.340 42.446 42.059 0.078 0.000 1.191 304 L HN 0.433 nan 8.230 nan 0.000 0.431 305 I N 4.534 125.139 120.570 0.059 0.000 2.325 305 I HA 0.326 4.495 4.170 -0.001 0.000 0.291 305 I C 0.727 176.861 176.117 0.028 0.000 1.019 305 I CA -0.191 61.130 61.300 0.034 0.000 1.302 305 I CB 0.784 38.795 38.000 0.018 0.000 1.401 305 I HN 0.641 nan 8.210 nan 0.000 0.485 306 T N 2.468 117.034 114.554 0.020 0.000 2.938 306 T HA 0.420 4.769 4.350 -0.001 0.000 0.285 306 T C 0.978 175.663 174.700 -0.025 0.000 1.028 306 T CA -0.806 61.303 62.100 0.014 0.000 1.005 306 T CB 2.111 71.005 68.868 0.044 0.000 1.157 306 T HN 0.501 nan 8.240 nan 0.000 0.550 307 K N 0.142 120.519 120.400 -0.038 0.000 2.147 307 K HA -0.071 4.249 4.320 -0.001 0.000 0.205 307 K C 1.822 178.403 176.600 -0.032 0.000 1.049 307 K CA 1.494 57.748 56.287 -0.055 0.000 0.936 307 K CB 0.019 32.484 32.500 -0.058 0.000 0.722 307 K HN 0.672 nan 8.250 nan 0.000 0.446 308 E N 0.614 120.807 120.200 -0.012 0.000 2.431 308 E HA -0.036 4.313 4.350 -0.001 0.000 0.200 308 E C 0.293 176.892 176.600 -0.001 0.000 0.995 308 E CA -0.177 56.220 56.400 -0.005 0.000 0.915 308 E CB 0.210 29.912 29.700 0.003 0.000 0.930 308 E HN 0.342 nan 8.360 nan 0.000 0.496 309 N N 0.000 118.701 118.700 0.002 0.000 1.763 309 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 309 N CA 0.000 53.054 53.050 0.007 0.000 0.885 309 N CB 0.000 38.496 38.487 0.016 0.000 1.341 309 N HN 0.000 nan 8.380 nan 0.000 0.667