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 3kcu_1_E DATA FIRST_RESID 30 DATA SEQUENCE HPLKTFYLAI TAGVFISIAF VFYITATTGT GTMPFGMAKL VGGICFSLGL DATA SEQUENCE ILCVVCGADL FTSTVLIVVA KASGRITWGQ LAKNWLNVYF GNLVGALLFV DATA SEQUENCE LLMWLSGEYM TANGQWGLNV LQTADHKVHH TFIEAVCLGI LANLMVCLAV DATA SEQUENCE WMSYSGRSLM DKAFIMVLPV AMFVASGFEH SIANMFMIPM GIVIRDFASP DATA SEQUENCE EFWTAVGSAP ENFSHLTVMN FITDNLIPVT IGNIIGGGLL VGLTYWVIY 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 30 H HA 0.000 nan 4.556 nan 0.000 0.296 30 H C 0.000 175.391 175.328 0.105 0.000 0.993 30 H CA 0.000 56.095 56.048 0.078 0.000 1.023 30 H CB 0.000 29.800 29.762 0.063 0.000 1.292 31 P HA -0.119 nan 4.420 nan 0.000 0.216 31 P C 1.785 179.205 177.300 0.199 0.000 1.153 31 P CA 1.110 64.318 63.100 0.181 0.000 0.858 31 P CB 0.197 31.966 31.700 0.114 0.000 0.789 32 L N -0.228 121.105 121.223 0.184 0.000 2.056 32 L HA -0.124 4.216 4.340 -0.000 0.000 0.207 32 L C 2.312 179.418 176.870 0.394 0.000 1.078 32 L CA 1.889 56.884 54.840 0.259 0.000 0.749 32 L CB -1.351 40.842 42.059 0.223 0.000 0.901 32 L HN 0.045 nan 8.230 nan 0.000 0.433 33 K N -0.874 119.684 120.400 0.263 0.000 2.057 33 K HA -0.167 4.153 4.320 -0.000 0.000 0.207 33 K C 1.969 178.716 176.600 0.245 0.000 1.049 33 K CA 1.812 58.233 56.287 0.224 0.000 0.931 33 K CB 0.110 32.665 32.500 0.091 0.000 0.714 33 K HN 0.187 nan 8.250 nan 0.000 0.440 34 T N 0.829 115.523 114.554 0.234 0.000 2.652 34 T HA -0.171 4.179 4.350 -0.000 0.000 0.267 34 T C 1.371 176.209 174.700 0.229 0.000 1.039 34 T CA 1.537 63.768 62.100 0.219 0.000 1.153 34 T CB -0.405 68.601 68.868 0.229 0.000 0.863 34 T HN 0.297 nan 8.240 nan 0.000 0.428 35 F N 0.881 120.895 119.950 0.107 0.000 2.091 35 F HA -0.201 4.326 4.527 -0.000 0.000 0.299 35 F C 1.954 177.733 175.800 -0.035 0.000 1.103 35 F CA 1.302 59.316 58.000 0.023 0.000 1.228 35 F CB -0.594 38.370 39.000 -0.061 0.000 0.984 35 F HN 0.209 nan 8.300 nan 0.000 0.477 36 Y N 0.150 120.487 120.300 0.062 0.000 2.200 36 Y HA -0.167 4.383 4.550 -0.000 0.000 0.290 36 Y C 2.298 178.121 175.900 -0.128 0.000 1.137 36 Y CA 1.598 59.657 58.100 -0.069 0.000 1.163 36 Y CB -0.723 37.761 38.460 0.041 0.000 0.988 36 Y HN 0.041 nan 8.280 nan 0.000 0.518 37 L N -1.053 120.224 121.223 0.089 0.000 2.275 37 L HA -0.181 4.159 4.340 -0.000 0.000 0.215 37 L C 2.496 179.321 176.870 -0.075 0.000 1.119 37 L CA 0.829 55.670 54.840 0.002 0.000 0.790 37 L CB -0.637 41.454 42.059 0.054 0.000 0.919 37 L HN 0.217 nan 8.230 nan 0.000 0.443 38 A N 0.353 123.117 122.820 -0.094 0.000 1.874 38 A HA -0.076 4.244 4.320 -0.000 0.000 0.214 38 A C 2.203 179.642 177.584 -0.241 0.000 1.189 38 A CA 0.928 52.889 52.037 -0.128 0.000 0.615 38 A CB -0.450 18.496 19.000 -0.090 0.000 0.830 38 A HN 0.278 nan 8.150 nan 0.000 0.443 39 I N 0.139 120.489 120.570 -0.366 0.000 2.208 39 I HA -0.270 3.900 4.170 -0.000 0.000 0.245 39 I C 2.546 178.492 176.117 -0.286 0.000 1.097 39 I CA 1.806 62.899 61.300 -0.345 0.000 1.363 39 I CB -0.650 37.129 38.000 -0.369 0.000 1.051 39 I HN 0.277 nan 8.210 nan 0.000 0.413 40 T N 0.783 115.149 114.554 -0.313 0.000 2.684 40 T HA -0.203 4.146 4.350 -0.000 0.000 0.267 40 T C 2.053 176.295 174.700 -0.763 0.000 1.036 40 T CA 1.573 63.346 62.100 -0.544 0.000 1.148 40 T CB -0.386 68.161 68.868 -0.535 0.000 0.863 40 T HN 0.508 nan 8.240 nan 0.000 0.436 41 A N 1.369 123.919 122.820 -0.450 0.000 1.930 41 A HA 0.162 4.482 4.320 -0.000 0.000 0.217 41 A C 2.647 180.132 177.584 -0.165 0.000 1.175 41 A CA 1.752 53.641 52.037 -0.248 0.000 0.627 41 A CB -1.346 17.618 19.000 -0.060 0.000 0.815 41 A HN 0.516 nan 8.150 nan 0.000 0.443 42 G N -0.394 108.299 108.800 -0.179 0.000 2.418 42 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.217 42 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.217 42 G C 1.507 176.301 174.900 -0.177 0.000 1.158 42 G CA 1.280 46.302 45.100 -0.130 0.000 0.771 42 G HN 0.313 nan 8.290 nan 0.000 0.545 43 V N 0.715 120.475 119.914 -0.256 0.000 2.295 43 V HA -0.139 3.980 4.120 -0.000 0.000 0.246 43 V C 2.570 178.437 176.094 -0.377 0.000 1.049 43 V CA 1.534 63.623 62.300 -0.352 0.000 1.024 43 V CB -0.660 31.005 31.823 -0.264 0.000 0.648 43 V HN 0.250 nan 8.190 nan 0.000 0.447 44 F N -0.538 119.217 119.950 -0.326 0.000 2.095 44 F HA -0.154 4.373 4.527 -0.000 0.000 0.298 44 F C 2.225 177.792 175.800 -0.388 0.000 1.104 44 F CA 1.172 58.980 58.000 -0.321 0.000 1.232 44 F CB -1.192 37.686 39.000 -0.203 0.000 0.987 44 F HN 0.114 nan 8.300 nan 0.000 0.475 45 I N -0.245 120.257 120.570 -0.114 0.000 2.361 45 I HA -0.249 3.921 4.170 -0.000 0.000 0.251 45 I C 2.344 178.265 176.117 -0.326 0.000 1.133 45 I CA 1.216 62.384 61.300 -0.220 0.000 1.413 45 I CB -0.659 37.317 38.000 -0.039 0.000 1.073 45 I HN -0.047 nan 8.210 nan 0.000 0.424 46 S N 0.309 115.770 115.700 -0.400 0.000 2.368 46 S HA -0.092 4.378 4.470 -0.000 0.000 0.224 46 S C 2.069 176.200 174.600 -0.782 0.000 1.029 46 S CA 1.480 59.244 58.200 -0.726 0.000 0.988 46 S CB -0.407 62.335 63.200 -0.765 0.000 0.838 46 S HN 0.434 nan 8.310 nan 0.000 0.462 47 I N 1.999 122.103 120.570 -0.777 0.000 2.194 47 I HA -0.294 3.876 4.170 -0.000 0.000 0.246 47 I C 2.740 178.711 176.117 -0.243 0.000 1.093 47 I CA 1.175 62.212 61.300 -0.438 0.000 1.355 47 I CB -0.595 37.188 38.000 -0.363 0.000 1.046 47 I HN 0.276 nan 8.210 nan 0.000 0.413 48 A N 0.701 123.269 122.820 -0.421 0.000 1.883 48 A HA -0.258 4.062 4.320 -0.000 0.000 0.217 48 A C 2.173 179.539 177.584 -0.363 0.000 1.186 48 A CA 1.765 53.413 52.037 -0.649 0.000 0.624 48 A CB -0.957 17.136 19.000 -1.513 0.000 0.822 48 A HN 0.358 nan 8.150 nan 0.000 0.444 49 F N -0.071 119.696 119.950 -0.304 0.000 2.259 49 F HA -0.058 4.469 4.527 -0.000 0.000 0.298 49 F C 2.468 178.419 175.800 0.252 0.000 1.088 49 F CA 0.697 58.795 58.000 0.163 0.000 1.358 49 F CB -0.476 38.671 39.000 0.245 0.000 1.040 49 F HN 0.023 nan 8.300 nan 0.000 0.505 50 V N -0.574 119.535 119.914 0.326 0.000 2.343 50 V HA -0.306 3.813 4.120 -0.000 0.000 0.247 50 V C 2.327 178.745 176.094 0.539 0.000 1.051 50 V CA 1.612 64.204 62.300 0.486 0.000 1.036 50 V CB -0.834 31.255 31.823 0.442 0.000 0.654 50 V HN 0.235 nan 8.190 nan 0.000 0.451 51 F N 0.165 120.251 119.950 0.226 0.000 2.134 51 F HA -0.198 4.329 4.527 -0.000 0.000 0.299 51 F C 2.380 178.307 175.800 0.212 0.000 1.097 51 F CA 1.618 59.723 58.000 0.175 0.000 1.264 51 F CB -0.973 38.063 39.000 0.059 0.000 1.001 51 F HN 0.343 nan 8.300 nan 0.000 0.479 52 Y N 0.308 120.790 120.300 0.303 0.000 2.181 52 Y HA -0.222 4.328 4.550 -0.000 0.000 0.288 52 Y C 2.303 178.292 175.900 0.149 0.000 1.146 52 Y CA 1.930 60.144 58.100 0.190 0.000 1.164 52 Y CB -0.419 38.282 38.460 0.403 0.000 0.982 52 Y HN -0.038 nan 8.280 nan 0.000 0.515 53 I N -0.110 120.637 120.570 0.293 0.000 2.252 53 I HA -0.266 3.904 4.170 -0.000 0.000 0.245 53 I C 2.246 178.283 176.117 -0.133 0.000 1.102 53 I CA 1.810 63.060 61.300 -0.083 0.000 1.385 53 I CB -1.571 36.198 38.000 -0.386 0.000 1.064 53 I HN 0.290 nan 8.210 nan 0.000 0.414 54 T N 1.378 116.073 114.554 0.234 0.000 2.708 54 T HA -0.136 4.214 4.350 -0.000 0.000 0.266 54 T C 2.043 176.854 174.700 0.186 0.000 1.037 54 T CA 1.682 64.022 62.100 0.399 0.000 1.146 54 T CB -0.286 68.898 68.868 0.527 0.000 0.865 54 T HN 0.451 nan 8.240 nan 0.000 0.435 55 A N 1.515 124.405 122.820 0.117 0.000 1.940 55 A HA -0.124 4.196 4.320 -0.000 0.000 0.219 55 A C 2.460 179.963 177.584 -0.135 0.000 1.176 55 A CA 2.193 54.215 52.037 -0.025 0.000 0.631 55 A CB -0.961 17.940 19.000 -0.165 0.000 0.814 55 A HN 0.635 nan 8.150 nan 0.000 0.446 56 T N -3.805 110.593 114.554 -0.260 0.000 3.086 56 T HA 0.147 4.497 4.350 -0.000 0.000 0.250 56 T C 0.630 175.227 174.700 -0.172 0.000 1.074 56 T CA 0.550 62.469 62.100 -0.301 0.000 0.988 56 T CB -0.479 68.058 68.868 -0.552 0.000 0.988 56 T HN 0.169 nan 8.240 nan 0.000 0.530 57 T N 2.594 117.088 114.554 -0.100 0.000 2.867 57 T HA 0.435 4.785 4.350 -0.000 0.000 0.297 57 T C 1.394 176.094 174.700 0.000 0.000 0.989 57 T CA 0.887 62.969 62.100 -0.029 0.000 1.159 57 T CB 0.144 69.060 68.868 0.080 0.000 0.928 57 T HN 0.739 nan 8.240 nan 0.000 0.538 58 G N 3.100 111.901 108.800 0.002 0.000 2.143 58 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.248 58 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.248 58 G C 0.582 175.478 174.900 -0.008 0.000 0.991 58 G CA 0.332 45.437 45.100 0.008 0.000 0.689 58 G HN 1.030 nan 8.290 nan 0.000 0.522 59 T N -2.360 112.176 114.554 -0.029 0.000 3.260 59 T HA 0.535 4.885 4.350 -0.000 0.000 0.254 59 T C 1.829 176.516 174.700 -0.023 0.000 0.951 59 T CA 0.876 62.953 62.100 -0.039 0.000 0.918 59 T CB 0.830 69.649 68.868 -0.082 0.000 1.098 59 T HN 0.960 nan 8.240 nan 0.000 0.563 60 G N 1.819 110.619 108.800 -0.000 0.000 2.484 60 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.218 60 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.218 60 G C 1.584 176.500 174.900 0.026 0.000 1.130 60 G CA 1.076 46.188 45.100 0.021 0.000 0.784 60 G HN 0.666 nan 8.290 nan 0.000 0.543 61 T N -2.342 112.222 114.554 0.016 0.000 3.035 61 T HA 0.273 4.622 4.350 -0.000 0.000 0.259 61 T C 1.383 176.093 174.700 0.016 0.000 1.078 61 T CA -0.175 61.935 62.100 0.017 0.000 1.132 61 T CB -0.016 68.859 68.868 0.011 0.000 0.900 61 T HN 0.117 nan 8.240 nan 0.000 0.480 62 M N 2.661 122.265 119.600 0.006 0.000 2.252 62 M HA 0.239 4.719 4.480 -0.000 0.000 0.333 62 M C -2.286 174.027 176.300 0.020 0.000 1.111 62 M CA -1.892 53.409 55.300 0.001 0.000 1.140 62 M CB 0.435 33.020 32.600 -0.025 0.000 1.538 62 M HN -0.031 nan 8.290 nan 0.000 0.448 63 P HA -0.074 nan 4.420 nan 0.000 0.261 63 P C -0.070 177.278 177.300 0.079 0.000 1.183 63 P CA 0.292 63.430 63.100 0.063 0.000 0.761 63 P CB 0.132 31.859 31.700 0.045 0.000 0.785 64 F N 4.351 124.291 119.950 -0.017 0.000 2.045 64 F HA -0.305 4.222 4.527 -0.000 0.000 0.297 64 F C 2.181 177.965 175.800 -0.026 0.000 1.114 64 F CA 2.704 60.692 58.000 -0.020 0.000 1.207 64 F CB -0.893 38.098 39.000 -0.014 0.000 0.964 64 F HN 0.389 nan 8.300 nan 0.000 0.486 65 G N 0.086 109.013 108.800 0.212 0.000 2.422 65 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.218 65 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.218 65 G C 1.497 176.353 174.900 -0.074 0.000 1.146 65 G CA 1.003 46.146 45.100 0.072 0.000 0.769 65 G HN 0.336 nan 8.290 nan 0.000 0.547 66 M N 1.097 120.667 119.600 -0.050 0.000 2.099 66 M HA 0.093 4.572 4.480 -0.000 0.000 0.262 66 M C 3.068 179.295 176.300 -0.123 0.000 1.067 66 M CA 1.330 56.590 55.300 -0.067 0.000 1.124 66 M CB -1.276 31.302 32.600 -0.036 0.000 1.353 66 M HN 0.302 nan 8.290 nan 0.000 0.410 67 A N 0.254 122.979 122.820 -0.158 0.000 1.908 67 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 67 A C 2.251 179.669 177.584 -0.276 0.000 1.181 67 A CA 1.798 53.711 52.037 -0.206 0.000 0.627 67 A CB -0.460 18.416 19.000 -0.208 0.000 0.818 67 A HN 0.281 nan 8.150 nan 0.000 0.445 68 K N -0.691 119.499 120.400 -0.349 0.000 2.103 68 K HA 0.001 4.320 4.320 -0.000 0.000 0.204 68 K C 1.795 178.280 176.600 -0.192 0.000 1.052 68 K CA 0.989 57.088 56.287 -0.313 0.000 0.945 68 K CB -0.661 31.549 32.500 -0.483 0.000 0.722 68 K HN 0.425 nan 8.250 nan 0.000 0.443 69 L N 0.220 121.338 121.223 -0.174 0.000 2.012 69 L HA -0.154 4.186 4.340 -0.000 0.000 0.210 69 L C 1.782 178.574 176.870 -0.130 0.000 1.073 69 L CA 1.634 56.396 54.840 -0.130 0.000 0.748 69 L CB -0.601 41.402 42.059 -0.093 0.000 0.891 69 L HN -0.041 nan 8.230 nan 0.000 0.431 70 V N 0.403 120.232 119.914 -0.143 0.000 2.295 70 V HA -0.221 3.899 4.120 -0.000 0.000 0.246 70 V C 2.683 178.658 176.094 -0.199 0.000 1.049 70 V CA 1.849 64.057 62.300 -0.153 0.000 1.024 70 V CB -1.747 29.991 31.823 -0.142 0.000 0.648 70 V HN 0.650 nan 8.190 nan 0.000 0.447 71 G N 0.043 108.703 108.800 -0.233 0.000 2.469 71 G HA2 -0.207 3.752 3.960 -0.000 0.000 0.219 71 G HA3 -0.207 3.752 3.960 -0.000 0.000 0.219 71 G C 1.595 176.506 174.900 0.019 0.000 1.150 71 G CA 1.058 46.013 45.100 -0.242 0.000 0.763 71 G HN 0.609 nan 8.290 nan 0.000 0.561 72 G N 0.666 109.449 108.800 -0.027 0.000 2.422 72 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.218 72 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.218 72 G C 1.746 176.576 174.900 -0.117 0.000 1.140 72 G CA 0.648 45.677 45.100 -0.119 0.000 0.775 72 G HN 0.454 nan 8.290 nan 0.000 0.545 73 I N 0.495 120.987 120.570 -0.129 0.000 2.252 73 I HA -0.180 3.990 4.170 -0.000 0.000 0.245 73 I C 2.720 178.726 176.117 -0.186 0.000 1.102 73 I CA 0.598 61.825 61.300 -0.122 0.000 1.385 73 I CB -0.245 37.695 38.000 -0.100 0.000 1.064 73 I HN 0.168 nan 8.210 nan 0.000 0.414 74 C N 0.083 119.170 119.300 -0.356 0.000 2.429 74 C HA -0.198 4.262 4.460 -0.000 0.000 0.277 74 C C 2.699 177.476 174.990 -0.355 0.000 1.262 74 C CA 0.362 58.915 59.018 -0.776 0.000 1.733 74 C CB -1.187 25.544 27.740 -1.683 0.000 2.010 74 C HN 0.512 nan 8.230 nan 0.000 0.483 75 F N 2.792 122.570 119.950 -0.287 0.000 2.202 75 F HA -0.197 4.330 4.527 -0.000 0.000 0.301 75 F C 2.628 178.315 175.800 -0.189 0.000 1.082 75 F CA 1.771 59.651 58.000 -0.201 0.000 1.313 75 F CB -0.195 38.619 39.000 -0.310 0.000 1.024 75 F HN 0.307 nan 8.300 nan 0.000 0.495 76 S N 0.518 116.220 115.700 0.004 0.000 2.419 76 S HA -0.243 4.227 4.470 -0.000 0.000 0.235 76 S C 2.198 176.720 174.600 -0.130 0.000 1.019 76 S CA 1.139 59.315 58.200 -0.041 0.000 0.982 76 S CB -1.112 62.051 63.200 -0.062 0.000 0.789 76 S HN 0.581 nan 8.310 nan 0.000 0.490 77 L N 1.488 122.637 121.223 -0.123 0.000 2.054 77 L HA -0.206 4.134 4.340 -0.000 0.000 0.220 77 L C 2.626 179.349 176.870 -0.245 0.000 1.081 77 L CA 2.201 56.959 54.840 -0.137 0.000 0.780 77 L CB -1.515 40.557 42.059 0.020 0.000 0.893 77 L HN 0.575 nan 8.230 nan 0.000 0.438 78 G N -0.498 108.115 108.800 -0.312 0.000 2.446 78 G HA2 -0.309 3.650 3.960 -0.000 0.000 0.217 78 G HA3 -0.309 3.650 3.960 -0.000 0.000 0.217 78 G C 1.461 176.234 174.900 -0.211 0.000 1.168 78 G CA 0.853 45.750 45.100 -0.338 0.000 0.771 78 G HN 0.327 nan 8.290 nan 0.000 0.551 79 L N 0.573 121.708 121.223 -0.147 0.000 2.109 79 L HA 0.246 4.586 4.340 -0.000 0.000 0.207 79 L C 2.735 179.549 176.870 -0.093 0.000 1.086 79 L CA 0.882 55.686 54.840 -0.060 0.000 0.760 79 L CB -0.355 41.709 42.059 0.008 0.000 0.910 79 L HN 0.231 nan 8.230 nan 0.000 0.437 80 I N -1.461 119.016 120.570 -0.155 0.000 2.151 80 I HA -0.337 3.833 4.170 -0.000 0.000 0.243 80 I C 2.221 178.202 176.117 -0.227 0.000 1.080 80 I CA 0.852 62.038 61.300 -0.190 0.000 1.339 80 I CB -0.344 37.502 38.000 -0.256 0.000 1.039 80 I HN 0.230 nan 8.210 nan 0.000 0.409 81 L N 0.310 121.315 121.223 -0.362 0.000 2.012 81 L HA -0.260 4.080 4.340 -0.000 0.000 0.210 81 L C 2.661 179.294 176.870 -0.395 0.000 1.073 81 L CA 1.805 56.234 54.840 -0.684 0.000 0.748 81 L CB -1.156 40.115 42.059 -1.313 0.000 0.891 81 L HN 0.380 nan 8.230 nan 0.000 0.431 82 C N -1.893 117.389 119.300 -0.029 0.000 2.432 82 C HA -0.134 4.326 4.460 -0.000 0.000 0.277 82 C C 2.802 177.872 174.990 0.133 0.000 1.249 82 C CA 0.760 59.933 59.018 0.259 0.000 1.725 82 C CB -0.707 27.149 27.740 0.194 0.000 2.028 82 C HN 0.383 nan 8.230 nan 0.000 0.477 83 V N 0.450 120.391 119.914 0.046 0.000 2.323 83 V HA -0.145 3.975 4.120 -0.000 0.000 0.244 83 V C 2.377 178.490 176.094 0.031 0.000 1.041 83 V CA 1.902 64.226 62.300 0.040 0.000 1.025 83 V CB -0.590 31.246 31.823 0.021 0.000 0.656 83 V HN 0.450 nan 8.190 nan 0.000 0.451 84 V N -1.185 118.723 119.914 -0.011 0.000 2.453 84 V HA -0.215 3.905 4.120 -0.000 0.000 0.247 84 V C 2.136 178.242 176.094 0.021 0.000 1.048 84 V CA 1.949 64.241 62.300 -0.014 0.000 1.049 84 V CB -0.533 31.253 31.823 -0.063 0.000 0.672 84 V HN 0.643 nan 8.190 nan 0.000 0.457 85 C N 0.531 119.866 119.300 0.058 0.000 2.697 85 C HA 0.502 4.962 4.460 -0.000 0.000 0.267 85 C C 1.852 176.931 174.990 0.147 0.000 1.278 85 C CA 0.012 59.109 59.018 0.131 0.000 1.708 85 C CB -0.989 26.907 27.740 0.260 0.000 1.860 85 C HN 0.817 nan 8.230 nan 0.000 0.589 86 G N 1.185 110.060 108.800 0.125 0.000 2.198 86 G HA2 -0.028 3.931 3.960 -0.000 0.000 0.257 86 G HA3 -0.028 3.931 3.960 -0.000 0.000 0.257 86 G C 0.126 175.089 174.900 0.105 0.000 1.042 86 G CA 0.302 45.462 45.100 0.101 0.000 0.791 86 G HN 0.894 nan 8.290 nan 0.000 0.502 87 A N -0.641 122.265 122.820 0.144 0.000 2.287 87 A HA 0.617 4.936 4.320 -0.000 0.000 0.273 87 A C 0.260 177.885 177.584 0.069 0.000 1.091 87 A CA 0.131 52.209 52.037 0.070 0.000 0.817 87 A CB 0.675 19.684 19.000 0.014 0.000 1.069 87 A HN 0.325 nan 8.150 nan 0.000 0.492 88 D N 0.996 121.416 120.400 0.034 0.000 2.472 88 D HA 0.390 5.030 4.640 -0.000 0.000 0.234 88 D C -1.475 174.870 176.300 0.074 0.000 1.088 88 D CA -0.202 53.838 54.000 0.067 0.000 0.882 88 D CB 0.697 41.549 40.800 0.087 0.000 1.037 88 D HN 0.270 nan 8.370 nan 0.000 0.520 89 L N 5.378 126.656 121.223 0.092 0.000 2.257 89 L HA 0.382 4.722 4.340 -0.000 0.000 0.290 89 L C -0.368 176.591 176.870 0.148 0.000 1.044 89 L CA -0.671 54.246 54.840 0.129 0.000 0.810 89 L CB 0.559 42.695 42.059 0.129 0.000 1.193 89 L HN 0.227 nan 8.230 nan 0.000 0.425 90 F N 6.182 126.141 119.950 0.015 0.000 2.232 90 F HA -0.046 4.481 4.527 -0.000 0.000 0.421 90 F C 1.503 177.191 175.800 -0.187 0.000 0.928 90 F CA 1.550 59.503 58.000 -0.078 0.000 1.008 90 F CB -0.254 38.734 39.000 -0.019 0.000 0.821 90 F HN 0.957 nan 8.300 nan 0.000 0.504 91 T N 0.058 114.152 114.554 -0.766 0.000 7.679 91 T HA -0.340 4.010 4.350 -0.000 0.000 0.300 91 T C 1.364 175.908 174.700 -0.260 0.000 2.098 91 T CA 1.568 63.214 62.100 -0.756 0.000 3.313 91 T CB -2.465 65.650 68.868 -1.255 0.000 1.898 91 T HN 1.325 nan 8.240 nan 0.000 1.144 92 S N 1.183 116.816 115.700 -0.111 0.000 2.442 92 S HA -0.024 4.446 4.470 -0.000 0.000 0.236 92 S C 1.776 176.390 174.600 0.022 0.000 1.007 92 S CA 1.512 59.708 58.200 -0.006 0.000 0.965 92 S CB -0.880 62.350 63.200 0.051 0.000 0.773 92 S HN 1.399 nan 8.310 nan 0.000 0.504 93 T N -1.688 112.878 114.554 0.021 0.000 3.092 93 T HA 0.345 4.695 4.350 -0.000 0.000 0.258 93 T C 1.273 175.998 174.700 0.043 0.000 1.031 93 T CA 0.205 62.329 62.100 0.040 0.000 0.925 93 T CB 0.221 69.106 68.868 0.029 0.000 1.036 93 T HN 0.153 nan 8.240 nan 0.000 0.544 94 V N 1.591 121.527 119.914 0.037 0.000 2.453 94 V HA -0.110 4.009 4.120 -0.000 0.000 0.252 94 V C 2.165 178.257 176.094 -0.004 0.000 1.068 94 V CA 1.696 64.024 62.300 0.047 0.000 1.070 94 V CB -0.569 31.305 31.823 0.085 0.000 0.664 94 V HN 0.631 nan 8.190 nan 0.000 0.461 95 L N -1.147 120.081 121.223 0.008 0.000 2.156 95 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 95 L C 2.312 179.271 176.870 0.148 0.000 1.095 95 L CA 1.083 55.902 54.840 -0.034 0.000 0.770 95 L CB -0.407 41.575 42.059 -0.128 0.000 0.914 95 L HN 0.300 nan 8.230 nan 0.000 0.439 96 I N -0.865 119.809 120.570 0.174 0.000 2.252 96 I HA -0.198 3.971 4.170 -0.000 0.000 0.245 96 I C 2.373 178.465 176.117 -0.042 0.000 1.102 96 I CA 1.088 62.394 61.300 0.010 0.000 1.385 96 I CB -0.516 37.309 38.000 -0.291 0.000 1.064 96 I HN -0.085 nan 8.210 nan 0.000 0.414 97 V N -0.293 119.604 119.914 -0.030 0.000 2.295 97 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 97 V C 2.512 178.578 176.094 -0.047 0.000 1.049 97 V CA 1.513 63.791 62.300 -0.036 0.000 1.024 97 V CB -0.625 31.184 31.823 -0.023 0.000 0.648 97 V HN 0.236 nan 8.190 nan 0.000 0.447 98 V N 0.287 120.164 119.914 -0.063 0.000 2.332 98 V HA -0.280 3.840 4.120 -0.000 0.000 0.248 98 V C 2.698 178.738 176.094 -0.090 0.000 1.055 98 V CA 2.138 64.371 62.300 -0.112 0.000 1.038 98 V CB -1.046 30.681 31.823 -0.161 0.000 0.651 98 V HN 0.573 nan 8.190 nan 0.000 0.450 99 A N -0.697 122.132 122.820 0.016 0.000 1.930 99 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 99 A C 2.292 179.912 177.584 0.061 0.000 1.175 99 A CA 1.817 53.919 52.037 0.108 0.000 0.627 99 A CB -0.385 18.846 19.000 0.385 0.000 0.815 99 A HN 0.533 nan 8.150 nan 0.000 0.443 100 K N -0.475 119.942 120.400 0.027 0.000 2.155 100 K HA 0.046 4.365 4.320 -0.000 0.000 0.203 100 K C 2.180 178.779 176.600 -0.001 0.000 1.052 100 K CA 0.875 57.173 56.287 0.018 0.000 0.948 100 K CB -0.212 32.285 32.500 -0.005 0.000 0.728 100 K HN 0.435 nan 8.250 nan 0.000 0.448 101 A N 0.626 123.429 122.820 -0.029 0.000 2.014 101 A HA -0.069 4.251 4.320 -0.000 0.000 0.218 101 A C 0.994 178.548 177.584 -0.049 0.000 1.163 101 A CA 1.187 53.200 52.037 -0.041 0.000 0.652 101 A CB -0.087 18.878 19.000 -0.059 0.000 0.808 101 A HN 0.200 nan 8.150 nan 0.000 0.449 102 S N -3.363 112.298 115.700 -0.066 0.000 3.576 102 S HA -0.090 4.380 4.470 -0.000 0.000 0.294 102 S C 1.376 175.891 174.600 -0.141 0.000 1.224 102 S CA 1.070 59.228 58.200 -0.070 0.000 0.866 102 S CB -1.961 61.224 63.200 -0.024 0.000 1.017 102 S HN 2.424 nan 8.310 nan 0.000 0.597 103 G N 0.167 108.805 108.800 -0.270 0.000 2.179 103 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.260 103 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.260 103 G C -0.031 174.798 174.900 -0.118 0.000 0.977 103 G CA 0.407 45.235 45.100 -0.453 0.000 0.641 103 G HN 0.638 nan 8.290 nan 0.000 0.533 104 R N 0.167 120.632 120.500 -0.057 0.000 4.231 104 R HA 0.766 5.106 4.340 -0.000 0.000 0.250 104 R C 0.236 176.542 176.300 0.011 0.000 1.600 104 R CA 0.119 56.220 56.100 0.003 0.000 1.523 104 R CB 0.138 30.436 30.300 -0.005 0.000 1.422 104 R HN 0.567 nan 8.270 nan 0.000 0.759 105 I N -1.612 118.993 120.570 0.059 0.000 3.066 105 I HA 0.406 4.576 4.170 -0.000 0.000 0.307 105 I C -1.256 174.886 176.117 0.042 0.000 1.366 105 I CA -0.596 60.720 61.300 0.026 0.000 0.972 105 I CB 2.636 40.622 38.000 -0.023 0.000 1.307 105 I HN 0.199 nan 8.210 nan 0.000 0.470 106 T N 2.343 116.886 114.554 -0.017 0.000 2.908 106 T HA 0.358 4.708 4.350 -0.000 0.000 0.290 106 T C -0.168 174.516 174.700 -0.027 0.000 1.034 106 T CA -0.243 61.865 62.100 0.014 0.000 1.010 106 T CB 0.933 69.816 68.868 0.025 0.000 1.068 106 T HN 0.589 nan 8.240 nan 0.000 0.481 107 W N 2.232 123.434 121.300 -0.164 0.000 2.465 107 W HA 0.184 4.844 4.660 -0.000 0.000 0.268 107 W C 2.307 178.696 176.519 -0.218 0.000 1.242 107 W CA 0.719 57.949 57.345 -0.192 0.000 1.248 107 W CB -0.618 28.730 29.460 -0.186 0.000 1.118 107 W HN 0.863 nan 8.180 nan 0.000 0.587 108 G N -0.456 108.366 108.800 0.038 0.000 2.464 108 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.217 108 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.217 108 G C 1.409 176.248 174.900 -0.102 0.000 1.138 108 G CA 0.433 45.507 45.100 -0.043 0.000 0.793 108 G HN 0.300 nan 8.290 nan 0.000 0.539 109 Q N -0.695 119.040 119.800 -0.107 0.000 2.302 109 Q HA 0.264 4.604 4.340 -0.000 0.000 0.202 109 Q C 1.336 177.214 176.000 -0.204 0.000 0.936 109 Q CA -0.009 55.718 55.803 -0.127 0.000 0.886 109 Q CB 0.128 28.810 28.738 -0.093 0.000 0.986 109 Q HN 0.335 nan 8.270 nan 0.000 0.487 110 L N 0.597 121.652 121.223 -0.280 0.000 2.919 110 L HA 0.129 4.469 4.340 -0.000 0.000 0.242 110 L C 0.388 176.719 176.870 -0.898 0.000 1.366 110 L CA -0.071 54.509 54.840 -0.433 0.000 1.212 110 L CB 0.073 41.895 42.059 -0.395 0.000 1.604 110 L HN 0.123 nan 8.230 nan 0.000 0.433 111 A N -1.577 120.808 122.820 -0.726 0.000 2.487 111 A HA 0.064 4.384 4.320 -0.000 0.000 0.192 111 A C 1.551 178.977 177.584 -0.264 0.000 1.709 111 A CA -0.397 51.113 52.037 -0.879 0.000 1.105 111 A CB 0.059 18.590 19.000 -0.781 0.000 1.081 111 A HN 0.262 nan 8.150 nan 0.000 0.445 112 K N 1.419 121.718 120.400 -0.167 0.000 1.978 112 K HA -0.181 4.139 4.320 -0.000 0.000 0.214 112 K C 1.189 177.828 176.600 0.065 0.000 1.049 112 K CA 1.844 58.108 56.287 -0.038 0.000 0.939 112 K CB -0.222 32.255 32.500 -0.038 0.000 0.721 112 K HN 0.662 nan 8.250 nan 0.000 0.441 113 N N -0.238 118.529 118.700 0.112 0.000 2.313 113 N HA -0.081 4.659 4.740 -0.000 0.000 0.207 113 N C 0.789 176.544 175.510 0.410 0.000 1.141 113 N CA 0.073 53.257 53.050 0.223 0.000 0.830 113 N CB -0.260 38.346 38.487 0.199 0.000 1.008 113 N HN 0.191 nan 8.380 nan 0.000 0.481 114 W N 0.774 122.182 121.300 0.181 0.000 2.358 114 W HA 0.066 4.726 4.660 -0.000 0.000 0.303 114 W C 1.865 178.620 176.519 0.394 0.000 1.208 114 W CA 0.323 57.859 57.345 0.317 0.000 1.274 114 W CB -0.828 28.803 29.460 0.286 0.000 1.138 114 W HN 0.241 nan 8.180 nan 0.000 0.515 115 L N 1.188 122.698 121.223 0.478 0.000 2.083 115 L HA -0.204 4.136 4.340 -0.000 0.000 0.209 115 L C 2.127 179.216 176.870 0.365 0.000 1.083 115 L CA 2.187 57.229 54.840 0.336 0.000 0.752 115 L CB -1.083 41.099 42.059 0.204 0.000 0.899 115 L HN -0.099 nan 8.230 nan 0.000 0.433 116 N N -0.430 118.470 118.700 0.334 0.000 2.080 116 N HA -0.161 4.579 4.740 -0.000 0.000 0.189 116 N C 1.743 177.504 175.510 0.418 0.000 1.036 116 N CA 2.068 55.329 53.050 0.352 0.000 0.846 116 N CB -0.358 38.297 38.487 0.280 0.000 1.015 116 N HN 0.263 nan 8.380 nan 0.000 0.423 117 V N 0.386 120.532 119.914 0.387 0.000 2.295 117 V HA -0.222 3.898 4.120 -0.000 0.000 0.246 117 V C 2.075 178.343 176.094 0.291 0.000 1.049 117 V CA 1.771 64.265 62.300 0.324 0.000 1.024 117 V CB -0.962 31.076 31.823 0.357 0.000 0.648 117 V HN 0.317 nan 8.190 nan 0.000 0.447 118 Y N 0.075 120.485 120.300 0.184 0.000 2.114 118 Y HA -0.337 4.213 4.550 -0.000 0.000 0.282 118 Y C 2.277 178.179 175.900 0.004 0.000 1.165 118 Y CA 2.224 60.256 58.100 -0.114 0.000 1.148 118 Y CB -0.468 37.781 38.460 -0.352 0.000 0.972 118 Y HN 0.262 nan 8.280 nan 0.000 0.504 119 F N 0.006 120.035 119.950 0.132 0.000 2.163 119 F HA 0.009 4.536 4.527 -0.000 0.000 0.297 119 F C 2.369 178.178 175.800 0.015 0.000 1.094 119 F CA 1.611 59.670 58.000 0.099 0.000 1.290 119 F CB -0.785 38.352 39.000 0.228 0.000 1.017 119 F HN 0.038 nan 8.300 nan 0.000 0.483 120 G N 0.034 108.921 108.800 0.145 0.000 2.421 120 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.216 120 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.216 120 G C 1.445 176.148 174.900 -0.328 0.000 1.171 120 G CA 1.122 45.998 45.100 -0.373 0.000 0.775 120 G HN 0.462 nan 8.290 nan 0.000 0.543 121 N N -0.102 118.478 118.700 -0.199 0.000 2.094 121 N HA -0.151 4.589 4.740 -0.000 0.000 0.191 121 N C 2.089 177.461 175.510 -0.230 0.000 1.023 121 N CA 1.063 54.001 53.050 -0.188 0.000 0.857 121 N CB -0.165 38.237 38.487 -0.141 0.000 1.013 121 N HN 0.248 nan 8.380 nan 0.000 0.426 122 L N 1.295 122.322 121.223 -0.328 0.000 1.994 122 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 122 L C 2.077 178.777 176.870 -0.283 0.000 1.071 122 L CA 1.432 56.074 54.840 -0.330 0.000 0.745 122 L CB -0.714 41.074 42.059 -0.451 0.000 0.892 122 L HN -0.044 nan 8.230 nan 0.000 0.431 123 V N 0.435 120.116 119.914 -0.388 0.000 2.278 123 V HA -0.320 3.800 4.120 -0.000 0.000 0.251 123 V C 2.612 178.615 176.094 -0.153 0.000 1.062 123 V CA 2.081 64.215 62.300 -0.278 0.000 1.038 123 V CB -1.750 29.908 31.823 -0.275 0.000 0.646 123 V HN 0.681 nan 8.190 nan 0.000 0.447 124 G N -0.909 107.789 108.800 -0.170 0.000 2.418 124 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.217 124 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.217 124 G C 1.768 176.675 174.900 0.012 0.000 1.158 124 G CA 1.048 46.092 45.100 -0.094 0.000 0.771 124 G HN 0.638 nan 8.290 nan 0.000 0.545 125 A N 0.684 123.507 122.820 0.006 0.000 1.877 125 A HA 0.069 4.389 4.320 -0.000 0.000 0.216 125 A C 2.442 180.154 177.584 0.214 0.000 1.186 125 A CA 1.329 53.452 52.037 0.143 0.000 0.620 125 A CB -0.443 18.627 19.000 0.117 0.000 0.822 125 A HN 0.349 nan 8.150 nan 0.000 0.443 126 L N -0.702 120.563 121.223 0.070 0.000 2.083 126 L HA -0.160 4.180 4.340 -0.000 0.000 0.209 126 L C 2.536 179.448 176.870 0.071 0.000 1.083 126 L CA 0.954 55.816 54.840 0.037 0.000 0.752 126 L CB -0.589 41.448 42.059 -0.036 0.000 0.899 126 L HN 0.370 nan 8.230 nan 0.000 0.433 127 L N -1.476 119.795 121.223 0.080 0.000 2.131 127 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 127 L C 2.469 179.433 176.870 0.156 0.000 1.092 127 L CA 1.226 56.119 54.840 0.088 0.000 0.759 127 L CB -0.425 41.679 42.059 0.076 0.000 0.903 127 L HN 0.155 nan 8.230 nan 0.000 0.435 128 F N -0.512 119.498 119.950 0.101 0.000 2.367 128 F HA -0.105 4.422 4.527 -0.000 0.000 0.298 128 F C 2.202 178.188 175.800 0.310 0.000 1.094 128 F CA 0.809 58.914 58.000 0.174 0.000 1.409 128 F CB -0.001 39.086 39.000 0.145 0.000 1.064 128 F HN -0.273 nan 8.300 nan 0.000 0.528 129 V N -0.019 120.129 119.914 0.390 0.000 2.407 129 V HA -0.280 3.839 4.120 -0.000 0.000 0.248 129 V C 2.304 178.424 176.094 0.043 0.000 1.055 129 V CA 1.722 64.104 62.300 0.137 0.000 1.049 129 V CB -0.631 31.139 31.823 -0.089 0.000 0.662 129 V HN 0.332 nan 8.190 nan 0.000 0.455 130 L N -0.515 120.719 121.223 0.017 0.000 2.056 130 L HA -0.099 4.241 4.340 -0.000 0.000 0.207 130 L C 2.137 178.997 176.870 -0.017 0.000 1.078 130 L CA 1.800 56.637 54.840 -0.006 0.000 0.749 130 L CB -0.538 41.507 42.059 -0.023 0.000 0.901 130 L HN 0.286 nan 8.230 nan 0.000 0.433 131 L N -1.189 119.977 121.223 -0.095 0.000 2.093 131 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 131 L C 2.218 178.954 176.870 -0.222 0.000 1.085 131 L CA 1.714 56.431 54.840 -0.205 0.000 0.755 131 L CB -0.508 41.328 42.059 -0.371 0.000 0.904 131 L HN 0.252 nan 8.230 nan 0.000 0.435 132 M N -1.796 117.707 119.600 -0.161 0.000 2.200 132 M HA -0.215 4.265 4.480 -0.000 0.000 0.265 132 M C 2.139 178.422 176.300 -0.027 0.000 1.066 132 M CA 1.285 56.548 55.300 -0.062 0.000 1.127 132 M CB -1.437 31.292 32.600 0.215 0.000 1.379 132 M HN 0.577 nan 8.290 nan 0.000 0.420 133 W N 1.011 122.214 121.300 -0.162 0.000 2.381 133 W HA -0.172 4.488 4.660 -0.000 0.000 0.301 133 W C 1.669 178.073 176.519 -0.192 0.000 1.205 133 W CA 0.978 58.188 57.345 -0.225 0.000 1.285 133 W CB -0.314 28.960 29.460 -0.310 0.000 1.133 133 W HN 0.131 nan 8.180 nan 0.000 0.521 134 L N 1.604 122.682 121.223 -0.241 0.000 2.191 134 L HA -0.226 4.114 4.340 -0.000 0.000 0.212 134 L C 2.714 179.394 176.870 -0.316 0.000 1.103 134 L CA 1.696 56.362 54.840 -0.291 0.000 0.769 134 L CB -0.771 41.206 42.059 -0.137 0.000 0.908 134 L HN 0.012 nan 8.230 nan 0.000 0.438 135 S N -0.774 114.751 115.700 -0.291 0.000 2.561 135 S HA 0.030 4.499 4.470 -0.000 0.000 0.225 135 S C 1.664 176.090 174.600 -0.290 0.000 0.977 135 S CA 0.431 58.475 58.200 -0.259 0.000 0.926 135 S CB 0.008 63.062 63.200 -0.242 0.000 0.769 135 S HN 0.524 nan 8.310 nan 0.000 0.533 136 G N 1.448 110.024 108.800 -0.373 0.000 2.180 136 G HA2 -0.404 3.556 3.960 -0.000 0.000 0.263 136 G HA3 -0.404 3.556 3.960 -0.000 0.000 0.263 136 G C 0.528 175.292 174.900 -0.226 0.000 0.989 136 G CA 0.784 45.707 45.100 -0.295 0.000 0.692 136 G HN 0.626 nan 8.290 nan 0.000 0.526 137 E N 0.051 120.064 120.200 -0.313 0.000 2.233 137 E HA -0.216 4.134 4.350 -0.000 0.000 0.199 137 E C 2.000 178.289 176.600 -0.518 0.000 1.004 137 E CA 2.276 58.350 56.400 -0.542 0.000 0.819 137 E CB -0.447 28.771 29.700 -0.804 0.000 0.738 137 E HN 1.063 nan 8.360 nan 0.000 0.478 138 Y N -1.222 118.884 120.300 -0.325 0.000 2.403 138 Y HA -0.015 4.535 4.550 -0.000 0.000 0.291 138 Y C 1.591 177.614 175.900 0.204 0.000 1.143 138 Y CA 0.892 59.060 58.100 0.112 0.000 1.257 138 Y CB -0.444 38.073 38.460 0.095 0.000 0.984 138 Y HN 0.024 nan 8.280 nan 0.000 0.550 139 M N 0.643 119.947 119.600 -0.494 0.000 2.562 139 M HA 0.026 4.506 4.480 -0.000 0.000 0.257 139 M C 0.362 176.580 176.300 -0.137 0.000 1.099 139 M CA 0.458 55.540 55.300 -0.365 0.000 1.099 139 M CB -1.235 31.097 32.600 -0.447 0.000 1.427 139 M HN 0.130 nan 8.290 nan 0.000 0.489 140 T N 2.063 116.546 114.554 -0.119 0.000 2.923 140 T HA 0.134 4.484 4.350 -0.000 0.000 0.304 140 T C 0.900 175.633 174.700 0.056 0.000 1.044 140 T CA 0.890 62.953 62.100 -0.062 0.000 1.141 140 T CB 0.148 68.925 68.868 -0.151 0.000 1.023 140 T HN 0.532 nan 8.240 nan 0.000 0.533 141 A N 4.314 127.149 122.820 0.025 0.000 2.791 141 A HA -0.203 4.117 4.320 -0.000 0.000 0.292 141 A C 0.902 178.494 177.584 0.012 0.000 1.487 141 A CA 0.485 52.545 52.037 0.038 0.000 0.760 141 A CB -2.194 16.860 19.000 0.090 0.000 1.031 141 A HN 1.067 nan 8.150 nan 0.000 0.503 142 N N -2.761 115.924 118.700 -0.026 0.000 2.758 142 N HA -0.160 4.579 4.740 -0.000 0.000 0.248 142 N C 1.451 176.901 175.510 -0.100 0.000 1.076 142 N CA 2.367 55.382 53.050 -0.058 0.000 0.696 142 N CB -1.548 36.913 38.487 -0.044 0.000 0.979 142 N HN 2.467 nan 8.380 nan 0.000 0.550 143 G N -0.956 107.792 108.800 -0.088 0.000 2.184 143 G HA2 -0.403 3.557 3.960 -0.000 0.000 0.264 143 G HA3 -0.403 3.557 3.960 -0.000 0.000 0.264 143 G C 0.922 175.817 174.900 -0.009 0.000 0.975 143 G CA 0.786 45.801 45.100 -0.141 0.000 0.642 143 G HN 0.425 nan 8.290 nan 0.000 0.536 144 Q N -1.076 118.752 119.800 0.046 0.000 2.119 144 Q HA -0.057 4.283 4.340 -0.000 0.000 0.201 144 Q C 2.057 178.167 176.000 0.184 0.000 0.972 144 Q CA 1.824 57.678 55.803 0.085 0.000 0.847 144 Q CB -0.261 28.513 28.738 0.061 0.000 0.903 144 Q HN 0.817 nan 8.270 nan 0.000 0.433 145 W N 1.128 122.471 121.300 0.071 0.000 2.332 145 W HA -0.201 4.459 4.660 -0.000 0.000 0.321 145 W C 2.269 178.893 176.519 0.175 0.000 1.219 145 W CA 2.436 59.847 57.345 0.110 0.000 1.277 145 W CB -0.757 28.762 29.460 0.098 0.000 1.161 145 W HN 0.238 nan 8.180 nan 0.000 0.476 146 G N 0.308 109.520 108.800 0.687 0.000 2.440 146 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.218 146 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.218 146 G C 1.338 176.486 174.900 0.413 0.000 1.154 146 G CA 1.206 46.699 45.100 0.655 0.000 0.767 146 G HN 0.314 nan 8.290 nan 0.000 0.552 147 L N 1.079 122.513 121.223 0.352 0.000 2.093 147 L HA 0.020 4.359 4.340 -0.000 0.000 0.208 147 L C 2.302 179.238 176.870 0.111 0.000 1.085 147 L CA 1.817 56.783 54.840 0.210 0.000 0.755 147 L CB -0.692 41.445 42.059 0.130 0.000 0.904 147 L HN 0.175 nan 8.230 nan 0.000 0.435 148 N N -0.328 118.394 118.700 0.037 0.000 2.043 148 N HA -0.188 4.552 4.740 -0.000 0.000 0.193 148 N C 1.854 177.317 175.510 -0.078 0.000 1.037 148 N CA 2.016 55.037 53.050 -0.049 0.000 0.851 148 N CB -0.415 37.964 38.487 -0.180 0.000 1.027 148 N HN 0.249 nan 8.380 nan 0.000 0.422 149 V N 1.435 121.246 119.914 -0.171 0.000 2.282 149 V HA -0.240 3.880 4.120 -0.000 0.000 0.249 149 V C 2.509 178.541 176.094 -0.104 0.000 1.057 149 V CA 1.472 63.664 62.300 -0.180 0.000 1.032 149 V CB -0.592 31.110 31.823 -0.201 0.000 0.645 149 V HN 0.294 nan 8.190 nan 0.000 0.447 150 L N -0.631 120.538 121.223 -0.091 0.000 2.012 150 L HA -0.273 4.067 4.340 -0.000 0.000 0.210 150 L C 2.721 179.633 176.870 0.070 0.000 1.073 150 L CA 1.895 56.625 54.840 -0.183 0.000 0.748 150 L CB -0.644 41.047 42.059 -0.613 0.000 0.891 150 L HN 0.373 nan 8.230 nan 0.000 0.431 151 Q N -0.998 118.917 119.800 0.193 0.000 2.119 151 Q HA -0.158 4.181 4.340 -0.000 0.000 0.201 151 Q C 2.195 178.326 176.000 0.219 0.000 0.972 151 Q CA 1.901 57.886 55.803 0.304 0.000 0.847 151 Q CB -0.226 28.665 28.738 0.255 0.000 0.903 151 Q HN 0.492 nan 8.270 nan 0.000 0.433 152 T N 0.952 115.581 114.554 0.125 0.000 2.737 152 T HA -0.129 4.221 4.350 -0.000 0.000 0.265 152 T C 1.959 176.719 174.700 0.100 0.000 1.038 152 T CA 1.230 63.393 62.100 0.105 0.000 1.144 152 T CB -0.312 68.572 68.868 0.026 0.000 0.866 152 T HN 0.391 nan 8.240 nan 0.000 0.434 153 A N 1.606 124.438 122.820 0.020 0.000 1.877 153 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 153 A C 2.129 179.772 177.584 0.099 0.000 1.186 153 A CA 2.143 54.181 52.037 0.000 0.000 0.620 153 A CB -0.914 18.037 19.000 -0.082 0.000 0.822 153 A HN 0.478 nan 8.150 nan 0.000 0.443 154 D N -1.359 119.157 120.400 0.194 0.000 2.097 154 D HA -0.221 4.419 4.640 -0.000 0.000 0.195 154 D C 1.764 178.239 176.300 0.292 0.000 0.989 154 D CA 1.732 55.907 54.000 0.292 0.000 0.827 154 D CB -0.351 40.728 40.800 0.465 0.000 0.966 154 D HN 0.677 nan 8.370 nan 0.000 0.456 155 H N 0.297 119.474 119.070 0.178 0.000 2.422 155 H HA -0.008 4.548 4.556 -0.000 0.000 0.298 155 H C 1.591 176.896 175.328 -0.038 0.000 1.098 155 H CA 1.686 57.805 56.048 0.118 0.000 1.315 155 H CB 0.141 29.981 29.762 0.130 0.000 1.382 155 H HN 0.048 nan 8.280 nan 0.000 0.523 156 K N 0.161 120.552 120.400 -0.014 0.000 2.439 156 K HA -0.008 4.312 4.320 -0.000 0.000 0.197 156 K C 1.178 177.661 176.600 -0.196 0.000 1.041 156 K CA 0.958 57.186 56.287 -0.098 0.000 0.970 156 K CB 0.471 33.051 32.500 0.134 0.000 0.773 156 K HN 0.379 nan 8.250 nan 0.000 0.479 157 V N -2.709 117.093 119.914 -0.187 0.000 3.271 157 V HA 0.173 4.293 4.120 -0.000 0.000 0.327 157 V C 0.215 176.049 176.094 -0.433 0.000 1.389 157 V CA -0.017 62.161 62.300 -0.202 0.000 1.156 157 V CB -0.457 31.308 31.823 -0.097 0.000 1.103 157 V HN 0.151 nan 8.190 nan 0.000 0.453 158 H N -0.804 118.057 119.070 -0.348 0.000 2.674 158 H HA 0.425 4.981 4.556 -0.000 0.000 0.274 158 H C 0.264 175.450 175.328 -0.236 0.000 1.121 158 H CA -0.401 55.468 56.048 -0.299 0.000 1.132 158 H CB 0.201 29.788 29.762 -0.292 0.000 1.606 158 H HN 0.475 nan 8.280 nan 0.000 0.558 159 H N 0.562 119.624 119.070 -0.013 0.000 2.607 159 H HA 0.102 4.657 4.556 -0.000 0.000 0.367 159 H C 0.901 176.248 175.328 0.033 0.000 1.181 159 H CA 0.212 56.257 56.048 -0.005 0.000 1.402 159 H CB 0.709 30.456 29.762 -0.024 0.000 1.474 159 H HN 0.286 nan 8.280 nan 0.000 0.596 160 T N -1.486 113.177 114.554 0.183 0.000 2.860 160 T HA -0.009 4.341 4.350 -0.000 0.000 0.299 160 T C 1.437 176.242 174.700 0.175 0.000 1.045 160 T CA -0.607 61.590 62.100 0.161 0.000 1.071 160 T CB 0.474 69.421 68.868 0.130 0.000 0.985 160 T HN 0.492 nan 8.240 nan 0.000 0.537 161 F N 1.255 121.239 119.950 0.056 0.000 2.120 161 F HA -0.080 4.447 4.527 -0.000 0.000 0.300 161 F C 2.024 177.841 175.800 0.028 0.000 1.095 161 F CA 1.545 59.570 58.000 0.042 0.000 1.249 161 F CB -0.321 38.695 39.000 0.026 0.000 0.995 161 F HN 0.590 nan 8.300 nan 0.000 0.480 162 I N -0.108 120.601 120.570 0.232 0.000 2.315 162 I HA -0.246 3.924 4.170 -0.000 0.000 0.248 162 I C 2.222 178.332 176.117 -0.012 0.000 1.117 162 I CA 1.387 62.757 61.300 0.115 0.000 1.404 162 I CB -0.516 37.560 38.000 0.127 0.000 1.071 162 I HN 0.194 nan 8.210 nan 0.000 0.419 163 E N 0.971 121.168 120.200 -0.005 0.000 2.058 163 E HA -0.241 4.109 4.350 -0.000 0.000 0.194 163 E C 2.352 178.845 176.600 -0.178 0.000 0.997 163 E CA 1.442 57.795 56.400 -0.078 0.000 0.801 163 E CB -0.192 29.485 29.700 -0.039 0.000 0.746 163 E HN 0.515 nan 8.360 nan 0.000 0.450 164 A N 0.743 123.474 122.820 -0.149 0.000 1.877 164 A HA -0.166 4.154 4.320 -0.000 0.000 0.216 164 A C 2.502 179.957 177.584 -0.215 0.000 1.186 164 A CA 1.329 53.264 52.037 -0.170 0.000 0.620 164 A CB -0.755 18.177 19.000 -0.113 0.000 0.822 164 A HN 0.130 nan 8.150 nan 0.000 0.443 165 V N -0.662 119.083 119.914 -0.281 0.000 2.287 165 V HA -0.357 3.763 4.120 -0.000 0.000 0.248 165 V C 2.689 178.689 176.094 -0.157 0.000 1.053 165 V CA 2.207 64.370 62.300 -0.230 0.000 1.027 165 V CB -1.141 30.560 31.823 -0.203 0.000 0.646 165 V HN 0.725 nan 8.190 nan 0.000 0.447 166 C N -0.447 118.765 119.300 -0.146 0.000 2.446 166 C HA -0.077 4.383 4.460 -0.000 0.000 0.277 166 C C 2.629 177.480 174.990 -0.231 0.000 1.275 166 C CA 0.636 59.560 59.018 -0.157 0.000 1.727 166 C CB -1.133 26.531 27.740 -0.128 0.000 2.010 166 C HN 0.526 nan 8.230 nan 0.000 0.486 167 L N 0.962 122.047 121.223 -0.230 0.000 2.127 167 L HA -0.079 4.261 4.340 -0.000 0.000 0.211 167 L C 2.728 179.493 176.870 -0.174 0.000 1.089 167 L CA 1.649 56.347 54.840 -0.237 0.000 0.757 167 L CB -0.951 41.010 42.059 -0.163 0.000 0.899 167 L HN 0.536 nan 8.230 nan 0.000 0.434 168 G N -0.052 108.664 108.800 -0.139 0.000 2.403 168 G HA2 -0.143 3.816 3.960 -0.000 0.000 0.216 168 G HA3 -0.143 3.816 3.960 -0.000 0.000 0.216 168 G C 1.595 176.417 174.900 -0.130 0.000 1.154 168 G CA 0.296 45.332 45.100 -0.106 0.000 0.784 168 G HN 0.245 nan 8.290 nan 0.000 0.538 169 I N 0.366 120.848 120.570 -0.147 0.000 2.163 169 I HA -0.164 4.006 4.170 -0.000 0.000 0.243 169 I C 2.721 178.732 176.117 -0.176 0.000 1.085 169 I CA 0.798 62.018 61.300 -0.133 0.000 1.347 169 I CB -0.206 37.723 38.000 -0.119 0.000 1.044 169 I HN 0.129 nan 8.210 nan 0.000 0.408 170 L N 0.412 121.453 121.223 -0.304 0.000 2.017 170 L HA -0.223 4.117 4.340 -0.000 0.000 0.208 170 L C 2.844 179.610 176.870 -0.173 0.000 1.073 170 L CA 1.503 56.076 54.840 -0.444 0.000 0.745 170 L CB -0.739 40.538 42.059 -1.303 0.000 0.894 170 L HN 0.247 nan 8.230 nan 0.000 0.432 171 A N -0.104 122.636 122.820 -0.134 0.000 1.902 171 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 171 A C 2.087 179.436 177.584 -0.390 0.000 1.181 171 A CA 2.235 54.102 52.037 -0.283 0.000 0.623 171 A CB -0.633 18.197 19.000 -0.284 0.000 0.818 171 A HN 0.426 nan 8.150 nan 0.000 0.443 172 N N -0.283 118.302 118.700 -0.191 0.000 2.354 172 N HA 0.032 4.772 4.740 -0.000 0.000 0.179 172 N C 1.554 177.018 175.510 -0.077 0.000 1.021 172 N CA 0.702 53.682 53.050 -0.116 0.000 0.887 172 N CB -0.353 38.078 38.487 -0.093 0.000 0.974 172 N HN 0.482 nan 8.380 nan 0.000 0.437 173 L N -0.219 120.966 121.223 -0.064 0.000 2.013 173 L HA -0.229 4.111 4.340 -0.000 0.000 0.212 173 L C 2.047 178.928 176.870 0.018 0.000 1.073 173 L CA 1.034 55.863 54.840 -0.019 0.000 0.753 173 L CB -0.449 41.603 42.059 -0.011 0.000 0.890 173 L HN 0.235 nan 8.230 nan 0.000 0.432 174 M N -0.936 118.682 119.600 0.030 0.000 2.099 174 M HA -0.130 4.350 4.480 -0.000 0.000 0.262 174 M C 2.380 178.732 176.300 0.087 0.000 1.067 174 M CA 1.411 56.775 55.300 0.107 0.000 1.124 174 M CB -1.250 31.493 32.600 0.238 0.000 1.353 174 M HN 0.048 nan 8.290 nan 0.000 0.410 175 V N -0.160 119.742 119.914 -0.020 0.000 2.295 175 V HA -0.305 3.814 4.120 -0.000 0.000 0.246 175 V C 2.616 178.747 176.094 0.062 0.000 1.049 175 V CA 1.712 64.022 62.300 0.017 0.000 1.024 175 V CB -0.710 31.079 31.823 -0.058 0.000 0.648 175 V HN 0.500 nan 8.190 nan 0.000 0.447 176 C N -0.518 118.806 119.300 0.040 0.000 2.446 176 C HA -0.087 4.373 4.460 -0.000 0.000 0.277 176 C C 2.627 177.697 174.990 0.133 0.000 1.275 176 C CA 0.719 59.776 59.018 0.064 0.000 1.727 176 C CB -1.083 26.663 27.740 0.010 0.000 2.010 176 C HN 0.521 nan 8.230 nan 0.000 0.486 177 L N 0.990 122.285 121.223 0.120 0.000 2.046 177 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 177 L C 2.888 179.893 176.870 0.225 0.000 1.077 177 L CA 1.606 56.554 54.840 0.180 0.000 0.747 177 L CB -0.777 41.362 42.059 0.134 0.000 0.896 177 L HN 0.344 nan 8.230 nan 0.000 0.432 178 A N -0.248 122.673 122.820 0.168 0.000 1.865 178 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 178 A C 2.320 179.992 177.584 0.146 0.000 1.191 178 A CA 2.017 54.142 52.037 0.147 0.000 0.623 178 A CB -0.974 18.104 19.000 0.129 0.000 0.826 178 A HN 0.179 nan 8.150 nan 0.000 0.444 179 V N -1.058 118.946 119.914 0.150 0.000 2.392 179 V HA -0.270 3.850 4.120 -0.000 0.000 0.249 179 V C 2.248 178.457 176.094 0.192 0.000 1.059 179 V CA 1.820 64.204 62.300 0.141 0.000 1.051 179 V CB -0.930 30.966 31.823 0.123 0.000 0.658 179 V HN 0.835 nan 8.190 nan 0.000 0.455 180 W N 0.118 121.458 121.300 0.066 0.000 2.358 180 W HA -0.192 4.468 4.660 -0.000 0.000 0.303 180 W C 2.333 178.929 176.519 0.129 0.000 1.208 180 W CA 1.784 59.185 57.345 0.093 0.000 1.274 180 W CB -0.198 29.302 29.460 0.066 0.000 1.138 180 W HN 0.248 nan 8.180 nan 0.000 0.515 181 M N 0.173 119.848 119.600 0.125 0.000 2.117 181 M HA -0.216 4.264 4.480 -0.000 0.000 0.262 181 M C 2.454 178.727 176.300 -0.045 0.000 1.065 181 M CA 1.911 57.215 55.300 0.008 0.000 1.114 181 M CB -0.960 31.700 32.600 0.101 0.000 1.361 181 M HN -0.140 nan 8.290 nan 0.000 0.408 182 S N -0.202 115.508 115.700 0.017 0.000 2.387 182 S HA -0.221 4.249 4.470 -0.000 0.000 0.230 182 S C 1.783 176.380 174.600 -0.005 0.000 1.035 182 S CA 1.374 59.584 58.200 0.015 0.000 1.014 182 S CB -0.403 62.824 63.200 0.044 0.000 0.836 182 S HN 0.547 nan 8.310 nan 0.000 0.466 183 Y N 2.228 122.418 120.300 -0.184 0.000 2.509 183 Y HA 0.061 4.610 4.550 -0.000 0.000 0.293 183 Y C 2.274 178.015 175.900 -0.265 0.000 1.133 183 Y CA 1.252 59.214 58.100 -0.229 0.000 1.283 183 Y CB -0.401 37.871 38.460 -0.312 0.000 1.001 183 Y HN 0.415 nan 8.280 nan 0.000 0.555 184 S N -1.002 114.480 115.700 -0.363 0.000 2.593 184 S HA 0.266 4.736 4.470 -0.000 0.000 0.217 184 S C 1.165 175.624 174.600 -0.235 0.000 0.966 184 S CA -0.008 57.969 58.200 -0.370 0.000 0.914 184 S CB -0.575 62.456 63.200 -0.282 0.000 0.776 184 S HN 0.380 nan 8.310 nan 0.000 0.523 185 G N 0.760 109.456 108.800 -0.174 0.000 2.503 185 G HA2 0.486 4.446 3.960 -0.000 0.000 0.257 185 G HA3 0.486 4.446 3.960 -0.000 0.000 0.257 185 G C 0.349 175.187 174.900 -0.103 0.000 1.214 185 G CA -0.807 44.233 45.100 -0.100 0.000 0.839 185 G HN 0.235 nan 8.290 nan 0.000 0.559 186 R N -0.205 120.255 120.500 -0.067 0.000 2.600 186 R HA 0.233 4.572 4.340 -0.000 0.000 0.392 186 R C 0.234 176.515 176.300 -0.033 0.000 1.032 186 R CA -0.113 55.951 56.100 -0.061 0.000 1.139 186 R CB 0.202 30.465 30.300 -0.062 0.000 1.400 186 R HN 0.685 nan 8.270 nan 0.000 0.566 187 S N -1.628 114.062 115.700 -0.017 0.000 2.588 187 S HA 0.221 4.691 4.470 -0.000 0.000 0.269 187 S C 0.492 175.103 174.600 0.019 0.000 1.157 187 S CA -0.794 57.407 58.200 0.001 0.000 0.824 187 S CB 1.184 64.388 63.200 0.006 0.000 1.126 187 S HN -0.076 nan 8.310 nan 0.000 0.464 188 L N 1.125 122.366 121.223 0.029 0.000 2.013 188 L HA -0.064 4.276 4.340 -0.000 0.000 0.212 188 L C 2.513 179.446 176.870 0.105 0.000 1.073 188 L CA 2.044 56.912 54.840 0.047 0.000 0.753 188 L CB -0.977 41.111 42.059 0.047 0.000 0.890 188 L HN 0.821 nan 8.230 nan 0.000 0.432 189 M N -1.144 118.535 119.600 0.132 0.000 2.065 189 M HA -0.236 4.244 4.480 -0.000 0.000 0.259 189 M C 2.017 178.451 176.300 0.225 0.000 1.069 189 M CA 1.761 57.198 55.300 0.228 0.000 1.110 189 M CB -1.349 31.297 32.600 0.077 0.000 1.328 189 M HN 0.247 nan 8.290 nan 0.000 0.405 190 D N 0.536 120.998 120.400 0.102 0.000 2.127 190 D HA -0.171 4.469 4.640 -0.000 0.000 0.190 190 D C 2.053 178.393 176.300 0.066 0.000 1.000 190 D CA 1.523 55.563 54.000 0.067 0.000 0.839 190 D CB -0.256 40.552 40.800 0.014 0.000 0.955 190 D HN 0.370 nan 8.370 nan 0.000 0.446 191 K N 0.292 120.715 120.400 0.039 0.000 2.057 191 K HA -0.017 4.303 4.320 -0.000 0.000 0.207 191 K C 2.112 178.709 176.600 -0.006 0.000 1.049 191 K CA 1.182 57.477 56.287 0.013 0.000 0.931 191 K CB -0.070 32.432 32.500 0.003 0.000 0.714 191 K HN 0.061 nan 8.250 nan 0.000 0.440 192 A N 0.801 123.606 122.820 -0.026 0.000 1.855 192 A HA -0.043 4.277 4.320 -0.000 0.000 0.213 192 A C 1.832 179.269 177.584 -0.246 0.000 1.195 192 A CA 1.022 52.941 52.037 -0.196 0.000 0.610 192 A CB -0.591 18.198 19.000 -0.352 0.000 0.837 192 A HN 0.194 nan 8.150 nan 0.000 0.444 193 F N -1.038 118.909 119.950 -0.006 0.000 2.615 193 F HA 0.091 4.618 4.527 -0.000 0.000 0.297 193 F C 1.765 177.568 175.800 0.005 0.000 1.124 193 F CA 0.264 58.263 58.000 -0.002 0.000 1.451 193 F CB -0.101 38.896 39.000 -0.006 0.000 1.103 193 F HN 0.190 nan 8.300 nan 0.000 0.569 194 I N 0.052 120.704 120.570 0.138 0.000 2.756 194 I HA -0.213 3.957 4.170 -0.000 0.000 0.262 194 I C 1.834 177.994 176.117 0.073 0.000 1.225 194 I CA 1.567 62.924 61.300 0.094 0.000 1.472 194 I CB -0.382 37.657 38.000 0.066 0.000 1.094 194 I HN 0.099 nan 8.210 nan 0.000 0.454 195 M N -2.033 117.592 119.600 0.041 0.000 2.510 195 M HA -0.002 4.478 4.480 -0.000 0.000 0.256 195 M C 2.010 178.326 176.300 0.027 0.000 1.132 195 M CA 0.315 55.637 55.300 0.036 0.000 1.105 195 M CB 0.078 32.684 32.600 0.010 0.000 1.375 195 M HN 0.001 nan 8.290 nan 0.000 0.477 196 V N 0.976 120.897 119.914 0.013 0.000 2.255 196 V HA -0.284 3.835 4.120 -0.000 0.000 0.247 196 V C 2.357 178.460 176.094 0.015 0.000 1.051 196 V CA 1.612 63.915 62.300 0.005 0.000 1.018 196 V CB -0.559 31.295 31.823 0.051 0.000 0.641 196 V HN 0.343 nan 8.190 nan 0.000 0.445 197 L N 0.446 121.693 121.223 0.040 0.000 1.994 197 L HA -0.054 4.286 4.340 -0.000 0.000 0.208 197 L C 0.302 177.194 176.870 0.037 0.000 1.071 197 L CA 2.405 57.264 54.840 0.032 0.000 0.745 197 L CB -2.303 39.784 42.059 0.046 0.000 0.892 197 L HN 0.319 nan 8.230 nan 0.000 0.431 198 P HA -0.092 nan 4.420 nan 0.000 0.218 198 P C 2.057 179.445 177.300 0.146 0.000 1.149 198 P CA 1.149 64.316 63.100 0.112 0.000 0.817 198 P CB 0.154 31.933 31.700 0.132 0.000 0.785 199 V N 0.906 120.883 119.914 0.104 0.000 2.323 199 V HA -0.165 3.955 4.120 -0.000 0.000 0.244 199 V C 2.834 178.772 176.094 -0.260 0.000 1.041 199 V CA 2.073 64.410 62.300 0.063 0.000 1.025 199 V CB -1.685 30.181 31.823 0.070 0.000 0.656 199 V HN 0.081 nan 8.190 nan 0.000 0.451 200 A N -0.151 122.565 122.820 -0.173 0.000 1.940 200 A HA -0.285 4.035 4.320 -0.000 0.000 0.219 200 A C 2.275 179.708 177.584 -0.252 0.000 1.176 200 A CA 2.356 54.258 52.037 -0.225 0.000 0.631 200 A CB -0.585 18.343 19.000 -0.121 0.000 0.814 200 A HN 0.449 nan 8.150 nan 0.000 0.446 201 M N -0.271 119.243 119.600 -0.143 0.000 2.080 201 M HA -0.150 4.330 4.480 -0.000 0.000 0.260 201 M C 2.158 178.312 176.300 -0.244 0.000 1.068 201 M CA 2.569 57.794 55.300 -0.126 0.000 1.109 201 M CB -0.767 31.831 32.600 -0.004 0.000 1.342 201 M HN 0.604 nan 8.290 nan 0.000 0.405 202 F N 0.370 120.180 119.950 -0.234 0.000 2.146 202 F HA -0.045 4.481 4.527 -0.000 0.000 0.298 202 F C 1.796 177.338 175.800 -0.430 0.000 1.096 202 F CA 1.276 59.079 58.000 -0.329 0.000 1.275 202 F CB -1.520 37.503 39.000 0.039 0.000 1.008 202 F HN -0.037 nan 8.300 nan 0.000 0.480 203 V N 1.560 120.744 119.914 -1.216 0.000 2.307 203 V HA -0.232 3.888 4.120 -0.000 0.000 0.245 203 V C 3.010 178.780 176.094 -0.539 0.000 1.045 203 V CA 1.979 63.614 62.300 -1.108 0.000 1.024 203 V CB -1.671 29.340 31.823 -1.352 0.000 0.651 203 V HN 0.562 nan 8.190 nan 0.000 0.449 204 A N -0.550 122.027 122.820 -0.405 0.000 1.972 204 A HA -0.184 4.136 4.320 -0.000 0.000 0.219 204 A C 2.346 179.801 177.584 -0.214 0.000 1.169 204 A CA 2.110 54.002 52.037 -0.242 0.000 0.635 204 A CB -0.536 18.346 19.000 -0.198 0.000 0.810 204 A HN 0.508 nan 8.150 nan 0.000 0.446 205 S N -1.585 113.896 115.700 -0.364 0.000 2.562 205 S HA 0.323 4.793 4.470 -0.000 0.000 0.221 205 S C 1.393 175.867 174.600 -0.211 0.000 0.975 205 S CA 0.789 58.742 58.200 -0.411 0.000 0.918 205 S CB -0.105 62.464 63.200 -1.051 0.000 0.772 205 S HN 1.615 nan 8.310 nan 0.000 0.531 206 G N 1.479 110.215 108.800 -0.107 0.000 2.160 206 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.251 206 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.251 206 G C 0.010 175.120 174.900 0.351 0.000 1.008 206 G CA -0.267 44.922 45.100 0.149 0.000 0.724 206 G HN 0.347 nan 8.290 nan 0.000 0.514 207 F N 0.539 120.603 119.950 0.190 0.000 2.480 207 F HA 0.470 4.997 4.527 -0.000 0.000 0.319 207 F C 1.049 176.983 175.800 0.224 0.000 1.230 207 F CA -1.073 57.043 58.000 0.192 0.000 1.285 207 F CB 0.444 39.572 39.000 0.213 0.000 1.208 207 F HN 0.044 nan 8.300 nan 0.000 0.579 208 E N 0.551 120.947 120.200 0.326 0.000 2.165 208 E HA 0.135 4.485 4.350 -0.000 0.000 0.266 208 E C -0.901 175.809 176.600 0.184 0.000 0.889 208 E CA -0.320 56.233 56.400 0.254 0.000 0.756 208 E CB 1.649 31.451 29.700 0.170 0.000 1.131 208 E HN 0.489 nan 8.360 nan 0.000 0.411 209 H N 1.980 121.144 119.070 0.157 0.000 2.505 209 H HA 0.135 4.690 4.556 -0.000 0.000 0.338 209 H C 0.844 176.280 175.328 0.180 0.000 1.057 209 H CA -0.140 55.963 56.048 0.093 0.000 1.202 209 H CB 1.356 31.157 29.762 0.065 0.000 1.466 209 H HN 0.475 nan 8.280 nan 0.000 0.499 210 S N 4.845 120.411 115.700 -0.225 0.000 2.368 210 S HA -0.126 4.344 4.470 -0.000 0.000 0.225 210 S C 1.916 176.560 174.600 0.074 0.000 1.030 210 S CA 0.648 58.841 58.200 -0.011 0.000 0.999 210 S CB 0.034 63.233 63.200 -0.002 0.000 0.844 210 S HN 0.561 nan 8.310 nan 0.000 0.459 211 I N 3.102 123.706 120.570 0.057 0.000 2.202 211 I HA -0.005 4.165 4.170 -0.000 0.000 0.242 211 I C 3.082 179.398 176.117 0.333 0.000 1.091 211 I CA 1.017 62.418 61.300 0.169 0.000 1.368 211 I CB -2.108 36.041 38.000 0.249 0.000 1.058 211 I HN 0.390 nan 8.210 nan 0.000 0.410 212 A N 1.480 124.635 122.820 0.558 0.000 1.908 212 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 212 A C 2.051 180.029 177.584 0.656 0.000 1.181 212 A CA 2.021 54.410 52.037 0.586 0.000 0.627 212 A CB -0.818 18.508 19.000 0.544 0.000 0.818 212 A HN 0.435 nan 8.150 nan 0.000 0.445 213 N N -0.446 118.562 118.700 0.514 0.000 2.289 213 N HA -0.089 4.651 4.740 -0.000 0.000 0.184 213 N C 1.540 177.183 175.510 0.222 0.000 1.016 213 N CA 1.352 54.632 53.050 0.383 0.000 0.872 213 N CB -0.499 38.217 38.487 0.381 0.000 0.973 213 N HN 0.583 nan 8.380 nan 0.000 0.433 214 M N -0.999 118.753 119.600 0.253 0.000 2.358 214 M HA -0.122 4.358 4.480 -0.000 0.000 0.264 214 M C 1.565 177.904 176.300 0.065 0.000 1.064 214 M CA 1.164 56.557 55.300 0.154 0.000 1.093 214 M CB -0.141 32.517 32.600 0.097 0.000 1.401 214 M HN 0.112 nan 8.290 nan 0.000 0.440 215 F N -0.024 119.949 119.950 0.040 0.000 2.274 215 F HA -0.031 4.496 4.527 -0.000 0.000 0.288 215 F C 2.156 177.916 175.800 -0.066 0.000 1.069 215 F CA 0.778 58.799 58.000 0.036 0.000 1.343 215 F CB -0.133 38.966 39.000 0.165 0.000 1.089 215 F HN -0.020 nan 8.300 nan 0.000 0.517 216 M N 1.156 120.733 119.600 -0.037 0.000 2.067 216 M HA -0.103 4.377 4.480 -0.000 0.000 0.260 216 M C 1.845 177.908 176.300 -0.396 0.000 1.069 216 M CA 2.024 57.127 55.300 -0.327 0.000 1.117 216 M CB -0.850 31.463 32.600 -0.478 0.000 1.334 216 M HN 0.290 nan 8.290 nan 0.000 0.407 217 I N -0.444 119.895 120.570 -0.384 0.000 2.233 217 I HA -0.148 4.022 4.170 -0.000 0.000 0.243 217 I C -0.685 175.120 176.117 -0.521 0.000 1.093 217 I CA 0.957 61.995 61.300 -0.438 0.000 1.380 217 I CB -1.868 35.819 38.000 -0.521 0.000 1.067 217 I HN 0.215 nan 8.210 nan 0.000 0.413 218 P HA -0.181 nan 4.420 nan 0.000 0.216 218 P C 1.800 178.850 177.300 -0.417 0.000 1.153 218 P CA 1.290 64.101 63.100 -0.482 0.000 0.848 218 P CB -0.046 31.396 31.700 -0.429 0.000 0.787 219 M N 0.057 119.338 119.600 -0.533 0.000 2.106 219 M HA -0.084 4.395 4.480 -0.000 0.000 0.259 219 M C 1.916 178.007 176.300 -0.349 0.000 1.068 219 M CA 2.292 57.278 55.300 -0.523 0.000 1.100 219 M CB -1.667 30.431 32.600 -0.836 0.000 1.351 219 M HN -0.097 nan 8.290 nan 0.000 0.404 220 G N -0.188 108.421 108.800 -0.317 0.000 2.402 220 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.216 220 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.216 220 G C 1.552 176.338 174.900 -0.191 0.000 1.162 220 G CA 1.119 46.083 45.100 -0.226 0.000 0.777 220 G HN 0.565 nan 8.290 nan 0.000 0.539 221 I N 0.358 120.813 120.570 -0.192 0.000 2.179 221 I HA -0.168 4.002 4.170 -0.000 0.000 0.242 221 I C 2.772 178.807 176.117 -0.137 0.000 1.088 221 I CA 0.511 61.735 61.300 -0.127 0.000 1.357 221 I CB -0.397 37.533 38.000 -0.117 0.000 1.051 221 I HN 0.015 nan 8.210 nan 0.000 0.409 222 V N 1.275 121.045 119.914 -0.240 0.000 2.287 222 V HA -0.295 3.825 4.120 -0.000 0.000 0.248 222 V C 2.344 178.131 176.094 -0.511 0.000 1.053 222 V CA 2.072 64.146 62.300 -0.376 0.000 1.027 222 V CB -0.413 31.052 31.823 -0.597 0.000 0.646 222 V HN 0.333 nan 8.190 nan 0.000 0.447 223 I N -0.345 119.938 120.570 -0.479 0.000 2.226 223 I HA -0.273 3.897 4.170 -0.000 0.000 0.245 223 I C 2.724 178.647 176.117 -0.323 0.000 1.100 223 I CA 1.947 62.944 61.300 -0.506 0.000 1.374 223 I CB -0.498 37.300 38.000 -0.336 0.000 1.057 223 I HN 0.256 nan 8.210 nan 0.000 0.413 224 R N 1.103 121.529 120.500 -0.122 0.000 2.083 224 R HA -0.200 4.140 4.340 -0.000 0.000 0.237 224 R C 1.219 177.615 176.300 0.160 0.000 1.137 224 R CA 2.055 58.254 56.100 0.165 0.000 0.951 224 R CB -0.136 30.241 30.300 0.129 0.000 0.851 224 R HN 0.278 nan 8.270 nan 0.000 0.434 225 D N -1.182 119.194 120.400 -0.040 0.000 2.328 225 D HA 0.017 4.656 4.640 -0.000 0.000 0.226 225 D C 0.227 176.134 176.300 -0.655 0.000 1.066 225 D CA 0.600 54.437 54.000 -0.273 0.000 0.861 225 D CB 0.369 40.955 40.800 -0.356 0.000 0.912 225 D HN 0.285 nan 8.370 nan 0.000 0.521 226 F N -0.044 119.759 119.950 -0.245 0.000 2.883 226 F HA 0.295 4.822 4.527 -0.000 0.000 0.351 226 F C 1.077 176.859 175.800 -0.031 0.000 0.970 226 F CA -0.536 57.310 58.000 -0.256 0.000 1.130 226 F CB -0.014 38.558 39.000 -0.713 0.000 1.015 226 F HN -0.235 nan 8.300 nan 0.000 0.585 227 A N 1.617 124.455 122.820 0.030 0.000 2.587 227 A HA 0.291 4.611 4.320 -0.000 0.000 0.233 227 A C 0.833 178.546 177.584 0.215 0.000 1.049 227 A CA 0.463 52.504 52.037 0.008 0.000 0.754 227 A CB -0.266 18.309 19.000 -0.708 0.000 0.977 227 A HN 0.380 nan 8.150 nan 0.000 0.509 228 S N 2.362 118.246 115.700 0.308 0.000 2.600 228 S HA 0.372 4.842 4.470 -0.000 0.000 0.265 228 S C -1.883 172.911 174.600 0.322 0.000 1.325 228 S CA -0.649 57.724 58.200 0.289 0.000 1.002 228 S CB 0.358 63.703 63.200 0.243 0.000 0.921 228 S HN 0.474 nan 8.310 nan 0.000 0.554 229 P HA -0.114 nan 4.420 nan 0.000 0.218 229 P C 1.455 178.922 177.300 0.279 0.000 1.148 229 P CA 1.254 64.561 63.100 0.344 0.000 0.822 229 P CB 0.019 31.854 31.700 0.224 0.000 0.784 230 E N -0.962 119.355 120.200 0.195 0.000 2.031 230 E HA -0.227 4.123 4.350 -0.000 0.000 0.193 230 E C 1.877 178.544 176.600 0.111 0.000 0.994 230 E CA 0.953 57.428 56.400 0.125 0.000 0.800 230 E CB -0.681 29.064 29.700 0.076 0.000 0.752 230 E HN 0.114 nan 8.360 nan 0.000 0.447 231 F N 0.310 120.229 119.950 -0.051 0.000 2.063 231 F HA -0.251 4.276 4.527 -0.000 0.000 0.298 231 F C 1.810 177.567 175.800 -0.071 0.000 1.109 231 F CA 2.288 60.187 58.000 -0.169 0.000 1.212 231 F CB -0.649 38.188 39.000 -0.272 0.000 0.973 231 F HN 0.140 nan 8.300 nan 0.000 0.480 232 W N 0.139 121.596 121.300 0.263 0.000 2.374 232 W HA -0.175 4.485 4.660 -0.000 0.000 0.288 232 W C 2.549 179.077 176.519 0.015 0.000 1.218 232 W CA 1.266 58.697 57.345 0.143 0.000 1.245 232 W CB -0.828 28.774 29.460 0.237 0.000 1.126 232 W HN -0.080 nan 8.180 nan 0.000 0.545 233 T N -0.066 114.625 114.554 0.228 0.000 2.770 233 T HA -0.115 4.235 4.350 -0.000 0.000 0.263 233 T C 2.035 176.754 174.700 0.032 0.000 1.039 233 T CA 1.609 63.782 62.100 0.122 0.000 1.142 233 T CB -0.663 68.267 68.868 0.103 0.000 0.868 233 T HN 0.172 nan 8.240 nan 0.000 0.435 234 A N 0.834 123.631 122.820 -0.039 0.000 1.902 234 A HA -0.043 4.277 4.320 -0.000 0.000 0.217 234 A C 2.524 180.031 177.584 -0.127 0.000 1.181 234 A CA 1.267 53.249 52.037 -0.092 0.000 0.623 234 A CB -0.995 17.923 19.000 -0.138 0.000 0.818 234 A HN 0.347 nan 8.150 nan 0.000 0.443 235 V N -0.833 118.940 119.914 -0.235 0.000 2.667 235 V HA 0.117 4.237 4.120 -0.000 0.000 0.252 235 V C 1.853 177.947 176.094 0.001 0.000 1.065 235 V CA 1.482 63.653 62.300 -0.216 0.000 1.083 235 V CB -0.903 30.619 31.823 -0.501 0.000 0.692 235 V HN 1.216 nan 8.190 nan 0.000 0.468 236 G N 0.291 109.130 108.800 0.064 0.000 2.160 236 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.244 236 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.244 236 G C 0.186 175.179 174.900 0.156 0.000 1.022 236 G CA 0.568 45.727 45.100 0.097 0.000 0.741 236 G HN 0.749 nan 8.290 nan 0.000 0.508 237 S N -1.379 114.491 115.700 0.284 0.000 2.732 237 S HA 0.990 5.460 4.470 -0.000 0.000 0.293 237 S C -0.183 174.536 174.600 0.197 0.000 1.159 237 S CA 0.648 59.038 58.200 0.316 0.000 0.847 237 S CB 1.891 65.436 63.200 0.574 0.000 1.169 237 S HN 1.966 nan 8.310 nan 0.000 0.501 238 A N 1.280 124.012 122.820 -0.146 0.000 2.498 238 A HA 0.778 5.098 4.320 -0.000 0.000 0.298 238 A C -2.560 174.513 177.584 -0.852 0.000 1.075 238 A CA -1.621 50.020 52.037 -0.661 0.000 0.714 238 A CB 0.976 19.781 19.000 -0.325 0.000 1.299 238 A HN 0.522 nan 8.150 nan 0.000 0.407 239 P HA -0.166 nan 4.420 nan 0.000 0.219 239 P C 0.510 177.748 177.300 -0.103 0.000 1.144 239 P CA 1.577 64.383 63.100 -0.490 0.000 0.806 239 P CB 0.235 31.755 31.700 -0.301 0.000 0.771 240 E N -1.538 118.565 120.200 -0.162 0.000 2.502 240 E HA -0.038 4.311 4.350 -0.000 0.000 0.194 240 E C 1.215 177.766 176.600 -0.082 0.000 1.062 240 E CA 0.312 56.664 56.400 -0.080 0.000 0.867 240 E CB -0.770 28.874 29.700 -0.093 0.000 0.888 240 E HN 0.266 nan 8.360 nan 0.000 0.510 241 N N -0.175 118.443 118.700 -0.137 0.000 2.467 241 N HA 0.004 4.744 4.740 -0.000 0.000 0.184 241 N C -0.460 174.705 175.510 -0.574 0.000 1.106 241 N CA 0.531 53.356 53.050 -0.375 0.000 0.892 241 N CB 0.235 38.401 38.487 -0.534 0.000 0.969 241 N HN 0.158 nan 8.380 nan 0.000 0.454 242 F N -0.469 119.521 119.950 0.067 0.000 2.623 242 F HA 0.226 4.753 4.527 -0.000 0.000 0.361 242 F C 1.277 177.151 175.800 0.124 0.000 1.469 242 F CA -0.586 57.495 58.000 0.134 0.000 1.126 242 F CB 0.116 39.222 39.000 0.176 0.000 1.221 242 F HN -0.106 nan 8.300 nan 0.000 0.536 243 S N -2.279 113.546 115.700 0.210 0.000 2.515 243 S HA -0.165 4.305 4.470 -0.000 0.000 0.231 243 S C 1.375 176.058 174.600 0.139 0.000 0.987 243 S CA 1.102 59.389 58.200 0.146 0.000 0.936 243 S CB -0.494 62.763 63.200 0.095 0.000 0.766 243 S HN 0.529 nan 8.310 nan 0.000 0.528 244 H N 0.282 119.424 119.070 0.119 0.000 2.563 244 H HA 0.427 4.983 4.556 -0.000 0.000 0.264 244 H C 0.329 175.676 175.328 0.032 0.000 0.957 244 H CA 0.001 56.072 56.048 0.039 0.000 1.173 244 H CB 0.076 29.789 29.762 -0.081 0.000 1.420 244 H HN 0.295 nan 8.280 nan 0.000 0.551 245 L N 2.964 124.298 121.223 0.185 0.000 2.505 245 L HA 0.097 4.437 4.340 -0.000 0.000 0.279 245 L C 0.046 176.953 176.870 0.063 0.000 1.211 245 L CA -0.036 54.875 54.840 0.117 0.000 1.059 245 L CB -0.577 41.556 42.059 0.124 0.000 1.340 245 L HN 0.300 nan 8.230 nan 0.000 0.447 246 T N -2.234 112.353 114.554 0.054 0.000 2.906 246 T HA 0.325 4.675 4.350 -0.000 0.000 0.295 246 T C 1.081 175.838 174.700 0.094 0.000 1.075 246 T CA -0.858 61.267 62.100 0.041 0.000 1.005 246 T CB 1.997 70.869 68.868 0.006 0.000 1.136 246 T HN -0.081 nan 8.240 nan 0.000 0.498 247 V N 0.995 120.964 119.914 0.092 0.000 2.282 247 V HA -0.169 3.951 4.120 -0.000 0.000 0.249 247 V C 2.622 178.808 176.094 0.154 0.000 1.057 247 V CA 2.309 64.708 62.300 0.165 0.000 1.032 247 V CB -0.866 31.022 31.823 0.108 0.000 0.645 247 V HN 0.883 nan 8.190 nan 0.000 0.447 248 M N 0.235 119.878 119.600 0.071 0.000 2.132 248 M HA -0.065 4.415 4.480 -0.000 0.000 0.263 248 M C 1.865 178.181 176.300 0.027 0.000 1.065 248 M CA 1.544 56.861 55.300 0.030 0.000 1.122 248 M CB -0.883 31.721 32.600 0.008 0.000 1.365 248 M HN 0.284 nan 8.290 nan 0.000 0.411 249 N N -0.553 118.172 118.700 0.041 0.000 2.223 249 N HA -0.155 4.585 4.740 -0.000 0.000 0.185 249 N C 1.542 177.119 175.510 0.111 0.000 1.016 249 N CA 1.117 54.197 53.050 0.048 0.000 0.863 249 N CB -0.567 37.930 38.487 0.018 0.000 0.983 249 N HN 0.408 nan 8.380 nan 0.000 0.429 250 F N 1.654 121.604 119.950 0.000 0.000 2.102 250 F HA -0.029 4.497 4.527 -0.000 0.000 0.298 250 F C 1.976 177.789 175.800 0.022 0.000 1.105 250 F CA 1.062 59.065 58.000 0.006 0.000 1.239 250 F CB -0.645 38.353 39.000 -0.003 0.000 0.991 250 F HN -0.070 nan 8.300 nan 0.000 0.474 251 I N 0.296 120.629 120.570 -0.395 0.000 2.163 251 I HA -0.294 3.876 4.170 -0.000 0.000 0.240 251 I C 2.537 178.524 176.117 -0.217 0.000 1.081 251 I CA 2.002 63.016 61.300 -0.476 0.000 1.353 251 I CB -0.954 36.899 38.000 -0.245 0.000 1.054 251 I HN 0.358 nan 8.210 nan 0.000 0.407 252 T N -2.861 111.646 114.554 -0.079 0.000 2.937 252 T HA -0.047 4.303 4.350 -0.000 0.000 0.260 252 T C 1.452 176.190 174.700 0.064 0.000 1.051 252 T CA 0.885 62.992 62.100 0.011 0.000 1.141 252 T CB -0.193 68.693 68.868 0.030 0.000 0.879 252 T HN 0.167 nan 8.240 nan 0.000 0.459 253 D N 0.626 121.055 120.400 0.049 0.000 2.327 253 D HA 0.089 4.729 4.640 -0.000 0.000 0.205 253 D C 1.836 178.167 176.300 0.053 0.000 0.989 253 D CA 0.406 54.451 54.000 0.075 0.000 0.873 253 D CB 0.054 40.895 40.800 0.067 0.000 0.955 253 D HN 0.454 nan 8.370 nan 0.000 0.515 254 N N 0.037 118.760 118.700 0.038 0.000 2.909 254 N HA -0.042 4.698 4.740 -0.000 0.000 0.243 254 N C 1.704 177.208 175.510 -0.010 0.000 1.018 254 N CA -0.169 52.920 53.050 0.065 0.000 1.068 254 N CB 0.010 38.615 38.487 0.197 0.000 1.651 254 N HN -0.064 nan 8.380 nan 0.000 0.509 255 L N 1.901 123.048 121.223 -0.128 0.000 2.012 255 L HA -0.032 4.308 4.340 -0.000 0.000 0.210 255 L C 2.131 178.947 176.870 -0.089 0.000 1.073 255 L CA 1.325 56.067 54.840 -0.164 0.000 0.748 255 L CB -0.718 41.037 42.059 -0.506 0.000 0.891 255 L HN 0.183 nan 8.230 nan 0.000 0.431 256 I N -0.118 120.400 120.570 -0.087 0.000 2.076 256 I HA -0.190 3.979 4.170 -0.000 0.000 0.237 256 I C -0.487 175.585 176.117 -0.076 0.000 1.059 256 I CA 1.915 63.201 61.300 -0.024 0.000 1.317 256 I CB -1.819 36.226 38.000 0.074 0.000 1.037 256 I HN 0.225 nan 8.210 nan 0.000 0.398 257 P HA -0.083 nan 4.420 nan 0.000 0.216 257 P C 2.128 179.249 177.300 -0.297 0.000 1.153 257 P CA 1.191 63.937 63.100 -0.589 0.000 0.848 257 P CB -0.029 31.063 31.700 -1.014 0.000 0.787 258 V N -0.276 119.539 119.914 -0.165 0.000 2.343 258 V HA -0.236 3.884 4.120 -0.000 0.000 0.247 258 V C 2.386 178.447 176.094 -0.055 0.000 1.051 258 V CA 2.555 64.807 62.300 -0.080 0.000 1.036 258 V CB -1.886 29.942 31.823 0.007 0.000 0.654 258 V HN 0.185 nan 8.190 nan 0.000 0.451 259 T N 0.353 114.890 114.554 -0.029 0.000 2.708 259 T HA -0.149 4.200 4.350 -0.000 0.000 0.266 259 T C 1.838 176.545 174.700 0.011 0.000 1.037 259 T CA 1.875 63.982 62.100 0.012 0.000 1.146 259 T CB -0.315 68.543 68.868 -0.016 0.000 0.865 259 T HN 0.337 nan 8.240 nan 0.000 0.435 260 I N 1.173 121.733 120.570 -0.017 0.000 2.151 260 I HA -0.188 3.982 4.170 -0.000 0.000 0.243 260 I C 2.868 178.979 176.117 -0.009 0.000 1.080 260 I CA 1.466 62.770 61.300 0.007 0.000 1.339 260 I CB -0.813 37.197 38.000 0.018 0.000 1.039 260 I HN 0.333 nan 8.210 nan 0.000 0.409 261 G N 0.656 109.420 108.800 -0.061 0.000 2.459 261 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.217 261 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.217 261 G C 1.344 176.210 174.900 -0.057 0.000 1.183 261 G CA 1.232 46.290 45.100 -0.071 0.000 0.776 261 G HN 0.468 nan 8.290 nan 0.000 0.552 262 N N 0.306 118.972 118.700 -0.057 0.000 2.061 262 N HA -0.107 4.633 4.740 -0.000 0.000 0.193 262 N C 2.198 177.666 175.510 -0.070 0.000 1.030 262 N CA 1.068 54.075 53.050 -0.072 0.000 0.856 262 N CB -0.203 38.242 38.487 -0.070 0.000 1.023 262 N HN 0.320 nan 8.380 nan 0.000 0.424 263 I N 1.204 121.761 120.570 -0.022 0.000 2.163 263 I HA -0.270 3.900 4.170 -0.000 0.000 0.243 263 I C 2.110 178.263 176.117 0.061 0.000 1.085 263 I CA 1.199 62.503 61.300 0.007 0.000 1.347 263 I CB -0.307 37.764 38.000 0.118 0.000 1.044 263 I HN 0.146 nan 8.210 nan 0.000 0.408 264 I N 0.695 121.295 120.570 0.050 0.000 2.208 264 I HA -0.230 3.940 4.170 -0.000 0.000 0.245 264 I C 2.693 178.833 176.117 0.038 0.000 1.097 264 I CA 1.605 62.940 61.300 0.058 0.000 1.363 264 I CB -0.964 37.055 38.000 0.032 0.000 1.051 264 I HN 0.291 nan 8.210 nan 0.000 0.413 265 G N 0.620 109.416 108.800 -0.007 0.000 2.440 265 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.218 265 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.218 265 G C 1.714 176.608 174.900 -0.009 0.000 1.154 265 G CA 0.918 46.004 45.100 -0.024 0.000 0.767 265 G HN 0.505 nan 8.290 nan 0.000 0.552 266 G N 0.719 109.510 108.800 -0.014 0.000 2.418 266 G HA2 0.071 4.031 3.960 -0.000 0.000 0.217 266 G HA3 0.071 4.031 3.960 -0.000 0.000 0.217 266 G C 1.779 176.708 174.900 0.049 0.000 1.158 266 G CA 1.362 46.458 45.100 -0.007 0.000 0.771 266 G HN 0.598 nan 8.290 nan 0.000 0.545 267 G N 0.987 109.863 108.800 0.128 0.000 2.421 267 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.216 267 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.216 267 G C 1.816 176.842 174.900 0.209 0.000 1.171 267 G CA 0.780 46.026 45.100 0.244 0.000 0.775 267 G HN 0.414 nan 8.290 nan 0.000 0.543 268 L N -0.109 121.195 121.223 0.134 0.000 2.013 268 L HA -0.114 4.226 4.340 -0.000 0.000 0.212 268 L C 2.951 179.873 176.870 0.086 0.000 1.073 268 L CA 0.922 55.828 54.840 0.110 0.000 0.753 268 L CB -0.496 41.600 42.059 0.062 0.000 0.890 268 L HN 0.193 nan 8.230 nan 0.000 0.432 269 L N -1.146 120.095 121.223 0.030 0.000 2.093 269 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 269 L C 2.524 179.363 176.870 -0.052 0.000 1.085 269 L CA 0.649 55.471 54.840 -0.029 0.000 0.755 269 L CB -0.401 41.613 42.059 -0.075 0.000 0.904 269 L HN 0.071 nan 8.230 nan 0.000 0.435 270 V N 0.195 120.082 119.914 -0.045 0.000 2.295 270 V HA -0.211 3.909 4.120 -0.000 0.000 0.246 270 V C 2.638 178.739 176.094 0.012 0.000 1.049 270 V CA 2.072 64.306 62.300 -0.110 0.000 1.024 270 V CB -1.166 30.478 31.823 -0.297 0.000 0.648 270 V HN 0.559 nan 8.190 nan 0.000 0.447 271 G N -0.084 108.812 108.800 0.159 0.000 2.446 271 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.217 271 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.217 271 G C 1.584 176.652 174.900 0.280 0.000 1.168 271 G CA 1.315 46.584 45.100 0.282 0.000 0.771 271 G HN 0.431 nan 8.290 nan 0.000 0.551 272 L N 0.988 122.343 121.223 0.220 0.000 1.989 272 L HA -0.041 4.299 4.340 -0.000 0.000 0.211 272 L C 2.895 179.866 176.870 0.170 0.000 1.071 272 L CA 2.853 57.823 54.840 0.217 0.000 0.749 272 L CB -1.214 40.906 42.059 0.102 0.000 0.890 272 L HN 0.208 nan 8.230 nan 0.000 0.431 273 T N -1.284 113.290 114.554 0.035 0.000 2.684 273 T HA -0.265 4.084 4.350 -0.000 0.000 0.267 273 T C 1.730 176.440 174.700 0.016 0.000 1.036 273 T CA 2.043 64.111 62.100 -0.054 0.000 1.148 273 T CB -0.622 68.115 68.868 -0.218 0.000 0.863 273 T HN 0.395 nan 8.240 nan 0.000 0.436 274 Y N -0.138 120.125 120.300 -0.061 0.000 2.165 274 Y HA -0.188 4.362 4.550 -0.000 0.000 0.286 274 Y C 2.165 178.052 175.900 -0.021 0.000 1.155 274 Y CA 1.181 59.220 58.100 -0.103 0.000 1.164 274 Y CB -0.377 37.953 38.460 -0.216 0.000 0.978 274 Y HN 0.308 nan 8.280 nan 0.000 0.513 275 W N -1.199 120.261 121.300 0.267 0.000 2.354 275 W HA -0.208 4.452 4.660 -0.000 0.000 0.315 275 W C 2.394 179.004 176.519 0.151 0.000 1.206 275 W CA 1.492 58.975 57.345 0.231 0.000 1.290 275 W CB -0.800 28.758 29.460 0.163 0.000 1.152 275 W HN -0.278 nan 8.180 nan 0.000 0.489 276 V N 0.693 120.804 119.914 0.329 0.000 2.380 276 V HA -0.342 3.778 4.120 -0.000 0.000 0.251 276 V C 1.841 178.011 176.094 0.127 0.000 1.063 276 V CA 1.625 64.033 62.300 0.180 0.000 1.055 276 V CB -0.940 30.949 31.823 0.110 0.000 0.657 276 V HN 0.218 nan 8.190 nan 0.000 0.455 277 I N -1.786 118.840 120.570 0.094 0.000 2.133 277 I HA -0.145 4.024 4.170 -0.000 0.000 0.238 277 I C 1.642 177.816 176.117 0.095 0.000 1.074 277 I CA 1.277 62.602 61.300 0.041 0.000 1.342 277 I CB -0.187 37.764 38.000 -0.081 0.000 1.053 277 I HN 0.376 nan 8.210 nan 0.000 0.404 278 Y N 0.000 120.317 120.300 0.029 0.000 2.660 278 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 278 Y CA 0.000 58.146 58.100 0.076 0.000 1.940 278 Y CB 0.000 38.502 38.460 0.070 0.000 1.050 278 Y HN 0.000 nan 8.280 nan 0.000 0.758