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 2uy2_1_A DATA FIRST_RESID 25 DATA SEQUENCE ANTNIAVYWG QNSAGTQESL ATYcESSDAD IFLLSFLNQF PTLGLNFANA DATA SEQUENCE cSDTFSDGLL HcTQIAEDIE TcQSLGKKVL LSLGGASGSY LFSDDSQAET DATA SEQUENCE FAQTLWDTFG EGTGASERPF DSAVVDGFDF DIENNNEVGY SALATKLRTL DATA SEQUENCE FAEGTKQYYL SAAPQcPYPD ASVGDLLENA DIDFAFIQFY NNYcSVSGQF DATA SEQUENCE NWDTWLTYAQ TVSPNKNIKL FLGLPGSASA AGSGYISDTS LLESTIADIA DATA SEQUENCE SSSSFGGIAL WDASQAFSNE LXGEPYVEIL KNLLTSAS 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 25 A HA 0.000 nan 4.320 nan 0.000 0.244 25 A C 0.000 177.556 177.584 -0.047 0.000 1.274 25 A CA 0.000 52.049 52.037 0.020 0.000 0.836 25 A CB 0.000 19.006 19.000 0.011 0.000 0.831 26 N N -0.647 118.026 118.700 -0.045 0.000 2.338 26 N HA 0.420 5.159 4.740 -0.002 0.000 0.251 26 N C 0.517 175.953 175.510 -0.124 0.000 1.199 26 N CA 0.954 53.937 53.050 -0.113 0.000 0.879 26 N CB 0.560 nan 38.487 nan 0.000 1.159 26 N HN 1.581 nan 8.380 nan 0.000 0.514 27 T N -4.670 109.809 114.554 -0.125 0.000 3.209 27 T HA 0.252 4.601 4.350 -0.002 0.000 0.295 27 T C -0.179 174.468 174.700 -0.090 0.000 0.977 27 T CA -0.332 61.728 62.100 -0.067 0.000 0.922 27 T CB -0.822 68.037 68.868 -0.015 0.000 1.152 27 T HN 0.316 nan 8.240 nan 0.000 0.527 28 N N 1.429 120.048 118.700 -0.135 0.000 2.529 28 N HA 0.429 5.167 4.740 -0.002 0.000 0.278 28 N C -0.775 174.753 175.510 0.030 0.000 1.146 28 N CA -0.546 52.484 53.050 -0.033 0.000 0.980 28 N CB 0.730 39.243 38.487 0.043 0.000 1.124 28 N HN 0.205 nan 8.380 nan 0.000 0.458 29 I N 1.795 122.349 120.570 -0.026 0.000 2.354 29 I HA 0.388 4.557 4.170 -0.002 0.000 0.292 29 I C -0.083 175.911 176.117 -0.206 0.000 0.989 29 I CA -0.614 60.648 61.300 -0.064 0.000 1.188 29 I CB 0.971 38.899 38.000 -0.121 0.000 1.342 29 I HN 0.501 nan 8.210 nan 0.000 0.457 30 A N 7.076 129.735 122.820 -0.268 0.000 2.317 30 A HA 0.776 5.095 4.320 -0.002 0.000 0.327 30 A C -0.484 176.783 177.584 -0.527 0.000 1.178 30 A CA -0.506 51.170 52.037 -0.601 0.000 0.817 30 A CB 1.434 19.789 19.000 -1.076 0.000 1.189 30 A HN 0.564 nan 8.150 nan 0.000 0.489 31 V N 0.081 119.619 119.914 -0.628 0.000 2.656 31 V HA 0.663 4.782 4.120 -0.002 0.000 0.307 31 V C -0.996 174.866 176.094 -0.386 0.000 1.051 31 V CA -1.020 61.051 62.300 -0.382 0.000 0.893 31 V CB 0.765 32.427 31.823 -0.269 0.000 0.999 31 V HN 0.697 nan 8.190 nan 0.000 0.426 32 Y N 3.299 123.487 120.300 -0.187 0.000 2.346 32 Y HA 0.509 5.058 4.550 -0.002 0.000 0.330 32 Y C -0.083 175.718 175.900 -0.164 0.000 1.178 32 Y CA 0.618 58.645 58.100 -0.122 0.000 1.331 32 Y CB 1.255 39.736 38.460 0.036 0.000 1.253 32 Y HN 0.937 nan 8.280 nan 0.000 0.529 33 W N 1.997 123.193 121.300 -0.174 0.000 3.138 33 W HA 0.564 5.223 4.660 -0.001 0.000 0.331 33 W C 0.076 176.517 176.519 -0.129 0.000 1.166 33 W CA -0.146 57.075 57.345 -0.207 0.000 1.212 33 W CB 1.897 31.279 29.460 -0.130 0.000 1.399 33 W HN 0.652 nan 8.180 nan 0.000 0.514 34 G N 2.158 110.324 108.800 -1.057 0.000 2.797 34 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.195 34 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.195 34 G C 0.593 175.194 174.900 -0.497 0.000 1.026 34 G CA 0.103 44.643 45.100 -0.934 0.000 0.759 34 G HN 0.413 nan 8.290 nan 0.000 0.475 35 Q N 0.466 120.032 119.800 -0.391 0.000 2.319 35 Q HA 0.185 4.523 4.340 -0.002 0.000 0.202 35 Q C 0.946 176.845 176.000 -0.169 0.000 0.896 35 Q CA 0.352 56.068 55.803 -0.144 0.000 0.942 35 Q CB 0.164 28.994 28.738 0.154 0.000 1.083 35 Q HN 0.612 nan 8.270 nan 0.000 0.510 36 N N 0.715 119.218 118.700 -0.328 0.000 2.714 36 N HA -0.201 4.538 4.740 -0.002 0.000 0.253 36 N C 0.671 176.098 175.510 -0.140 0.000 1.024 36 N CA 0.827 53.739 53.050 -0.229 0.000 0.726 36 N CB -1.125 37.272 38.487 -0.149 0.000 0.908 36 N HN 0.142 nan 8.380 nan 0.000 0.542 37 S N -0.615 114.965 115.700 -0.199 0.000 2.383 37 S HA -0.065 4.404 4.470 -0.002 0.000 0.229 37 S C 1.732 176.295 174.600 -0.062 0.000 1.030 37 S CA 1.635 59.784 58.200 -0.085 0.000 1.002 37 S CB -0.185 62.903 63.200 -0.186 0.000 0.829 37 S HN 0.678 nan 8.310 nan 0.000 0.467 38 A N -0.662 122.100 122.820 -0.097 0.000 2.169 38 A HA 0.491 4.809 4.320 -0.002 0.000 0.212 38 A C 1.897 179.462 177.584 -0.033 0.000 1.153 38 A CA 1.179 53.181 52.037 -0.058 0.000 0.756 38 A CB -0.950 18.020 19.000 -0.051 0.000 0.813 38 A HN 1.311 nan 8.150 nan 0.000 0.471 39 G N -1.025 107.754 108.800 -0.035 0.000 2.336 39 G HA2 -0.341 3.618 3.960 -0.002 0.000 0.233 39 G HA3 -0.341 3.618 3.960 -0.002 0.000 0.233 39 G C 1.083 175.977 174.900 -0.010 0.000 1.053 39 G CA 1.247 46.336 45.100 -0.018 0.000 0.625 39 G HN 1.341 nan 8.290 nan 0.000 0.511 40 T N -0.731 113.824 114.554 0.002 0.000 3.223 40 T HA 0.512 4.861 4.350 -0.002 0.000 0.259 40 T C 0.704 175.442 174.700 0.063 0.000 1.015 40 T CA 0.859 62.975 62.100 0.027 0.000 0.908 40 T CB 0.558 69.447 68.868 0.035 0.000 1.054 40 T HN 0.713 nan 8.240 nan 0.000 0.567 41 Q N 1.568 121.395 119.800 0.045 0.000 2.269 41 Q HA 0.028 4.367 4.340 -0.002 0.000 0.300 41 Q C -0.179 175.929 176.000 0.179 0.000 1.070 41 Q CA 0.569 56.442 55.803 0.117 0.000 0.957 41 Q CB 0.446 29.144 28.738 -0.067 0.000 1.131 41 Q HN 0.576 nan 8.270 nan 0.000 0.377 42 E N 1.545 121.920 120.200 0.292 0.000 2.561 42 E HA 0.232 4.580 4.350 -0.002 0.000 0.254 42 E C -0.204 176.537 176.600 0.236 0.000 1.213 42 E CA -0.435 56.010 56.400 0.075 0.000 0.995 42 E CB 0.811 30.358 29.700 -0.256 0.000 1.233 42 E HN 0.801 nan 8.360 nan 0.000 0.556 43 S N 0.206 115.911 115.700 0.007 0.000 2.576 43 S HA -0.061 4.407 4.470 -0.002 0.000 0.272 43 S C 1.043 175.502 174.600 -0.234 0.000 1.352 43 S CA -0.518 57.691 58.200 0.014 0.000 1.021 43 S CB 0.594 63.713 63.200 -0.135 0.000 0.887 43 S HN 0.569 nan 8.310 nan 0.000 0.542 44 L N 2.374 123.180 121.223 -0.695 0.000 2.013 44 L HA -0.028 4.311 4.340 -0.002 0.000 0.212 44 L C 2.588 178.973 176.870 -0.810 0.000 1.073 44 L CA 2.562 56.598 54.840 -1.340 0.000 0.753 44 L CB -1.537 39.502 42.059 -1.700 0.000 0.890 44 L HN 0.945 nan 8.230 nan 0.000 0.432 45 A N -1.740 120.709 122.820 -0.619 0.000 1.972 45 A HA -0.197 4.121 4.320 -0.002 0.000 0.219 45 A C 2.251 179.558 177.584 -0.462 0.000 1.169 45 A CA 2.132 53.867 52.037 -0.504 0.000 0.635 45 A CB -1.215 17.562 19.000 -0.371 0.000 0.810 45 A HN 0.546 nan 8.150 nan 0.000 0.446 46 T N -0.891 113.364 114.554 -0.498 0.000 2.699 46 T HA -0.193 4.156 4.350 -0.002 0.000 0.268 46 T C 1.639 175.959 174.700 -0.634 0.000 1.036 46 T CA 2.048 63.817 62.100 -0.552 0.000 1.147 46 T CB -0.459 68.005 68.868 -0.672 0.000 0.862 46 T HN 0.631 nan 8.240 nan 0.000 0.446 47 Y N 0.287 120.311 120.300 -0.459 0.000 2.337 47 Y HA 0.021 4.570 4.550 -0.002 0.000 0.293 47 Y C 2.820 178.544 175.900 -0.293 0.000 1.123 47 Y CA -0.381 57.392 58.100 -0.544 0.000 1.201 47 Y CB -0.981 37.149 38.460 -0.550 0.000 1.011 47 Y HN 0.253 nan 8.280 nan 0.000 0.545 48 c N -0.006 118.334 118.600 -0.433 0.000 2.432 48 c HA -0.126 4.443 4.570 -0.002 0.000 0.282 48 c C 2.063 176.053 174.090 -0.167 0.000 1.388 48 c CA 0.832 56.899 56.329 -0.436 0.000 1.777 48 c CB -0.963 41.128 42.510 -0.698 0.000 1.882 48 c HN 0.527 nan 8.230 nan 0.000 0.520 49 E N 1.079 121.172 120.200 -0.179 0.000 2.489 49 E HA -0.063 4.286 4.350 -0.002 0.000 0.193 49 E C 2.004 178.589 176.600 -0.025 0.000 1.057 49 E CA 0.711 57.044 56.400 -0.110 0.000 0.866 49 E CB 0.052 29.662 29.700 -0.152 0.000 0.916 49 E HN 0.806 nan 8.360 nan 0.000 0.500 50 S N -0.526 115.206 115.700 0.053 0.000 2.395 50 S HA -0.063 4.406 4.470 -0.002 0.000 0.225 50 S C 1.380 176.091 174.600 0.185 0.000 1.027 50 S CA 0.616 58.931 58.200 0.192 0.000 0.965 50 S CB 0.138 63.646 63.200 0.513 0.000 0.812 50 S HN 0.107 nan 8.310 nan 0.000 0.482 51 S N 0.416 116.219 115.700 0.171 0.000 2.596 51 S HA -0.150 4.319 4.470 -0.002 0.000 0.260 51 S C 0.406 175.067 174.600 0.102 0.000 1.282 51 S CA 0.990 59.257 58.200 0.113 0.000 1.357 51 S CB -1.978 61.259 63.200 0.060 0.000 1.674 51 S HN 0.668 nan 8.310 nan 0.000 0.641 52 D N 1.327 121.814 120.400 0.145 0.000 2.323 52 D HA 0.414 5.053 4.640 -0.002 0.000 0.209 52 D C 0.731 177.036 176.300 0.007 0.000 0.973 52 D CA 1.163 55.177 54.000 0.023 0.000 0.874 52 D CB 0.173 40.899 40.800 -0.123 0.000 0.930 52 D HN 0.726 nan 8.370 nan 0.000 0.521 53 A N 0.192 123.087 122.820 0.126 0.000 2.413 53 A HA 0.446 4.765 4.320 -0.002 0.000 0.307 53 A C 0.000 177.566 177.584 -0.030 0.000 1.087 53 A CA -0.659 51.353 52.037 -0.043 0.000 0.750 53 A CB 1.840 20.738 19.000 -0.171 0.000 1.296 53 A HN -0.218 nan 8.150 nan 0.000 0.423 54 D N 0.228 120.518 120.400 -0.183 0.000 2.470 54 D HA 0.218 4.857 4.640 -0.002 0.000 0.238 54 D C -0.144 176.080 176.300 -0.126 0.000 1.054 54 D CA 0.991 54.943 54.000 -0.080 0.000 0.896 54 D CB 0.679 41.426 40.800 -0.089 0.000 1.118 54 D HN 0.491 nan 8.370 nan 0.000 0.497 55 I N 0.747 121.076 120.570 -0.401 0.000 2.498 55 I HA 0.294 4.463 4.170 -0.002 0.000 0.290 55 I C -1.305 174.411 176.117 -0.668 0.000 1.032 55 I CA -0.724 60.348 61.300 -0.380 0.000 1.073 55 I CB 2.098 39.816 38.000 -0.470 0.000 1.251 55 I HN -0.312 nan 8.210 nan 0.000 0.426 56 F N 6.145 125.923 119.950 -0.286 0.000 2.493 56 F HA 0.486 5.012 4.527 -0.002 0.000 0.329 56 F C -0.684 174.935 175.800 -0.302 0.000 1.126 56 F CA -0.773 57.053 58.000 -0.290 0.000 0.937 56 F CB 1.646 40.482 39.000 -0.273 0.000 1.146 56 F HN 0.040 nan 8.300 nan 0.000 0.442 57 L N 5.260 126.320 121.223 -0.273 0.000 2.295 57 L HA 0.400 4.739 4.340 -0.002 0.000 0.281 57 L C -0.281 176.561 176.870 -0.046 0.000 1.018 57 L CA -0.567 54.097 54.840 -0.295 0.000 0.841 57 L CB 0.946 42.483 42.059 -0.870 0.000 1.218 57 L HN 0.542 nan 8.230 nan 0.000 0.424 58 L N 3.033 124.307 121.223 0.085 0.000 2.418 58 L HA 0.216 4.555 4.340 -0.002 0.000 0.274 58 L C 0.389 177.469 176.870 0.350 0.000 1.135 58 L CA 0.181 55.181 54.840 0.266 0.000 0.870 58 L CB 0.347 42.529 42.059 0.203 0.000 1.154 58 L HN 0.606 nan 8.230 nan 0.000 0.462 59 S N 4.206 120.042 115.700 0.227 0.000 2.566 59 S HA 0.740 5.209 4.470 -0.002 0.000 0.324 59 S C -0.771 173.737 174.600 -0.152 0.000 1.081 59 S CA -0.474 57.423 58.200 -0.506 0.000 1.105 59 S CB 0.542 63.106 63.200 -1.060 0.000 0.981 59 S HN 0.291 nan 8.310 nan 0.000 0.464 60 F N 0.836 120.845 119.950 0.097 0.000 2.668 60 F HA 0.408 4.934 4.527 -0.002 0.000 0.309 60 F C -0.690 175.096 175.800 -0.022 0.000 1.117 60 F CA -1.149 56.936 58.000 0.141 0.000 0.951 60 F CB 1.141 40.226 39.000 0.141 0.000 1.323 60 F HN 0.337 nan 8.300 nan 0.000 0.451 61 L N 3.746 125.172 121.223 0.338 0.000 2.454 61 L HA 0.274 4.613 4.340 -0.002 0.000 0.284 61 L C 0.769 177.842 176.870 0.338 0.000 1.139 61 L CA 0.083 55.087 54.840 0.274 0.000 0.911 61 L CB -0.417 41.787 42.059 0.242 0.000 1.262 61 L HN 0.598 nan 8.230 nan 0.000 0.453 62 N N 3.101 121.957 118.700 0.261 0.000 2.236 62 N HA 0.019 4.758 4.740 -0.002 0.000 0.196 62 N C -0.109 175.516 175.510 0.191 0.000 1.114 62 N CA -0.045 53.126 53.050 0.202 0.000 0.859 62 N CB 0.296 38.884 38.487 0.169 0.000 0.982 62 N HN 0.717 nan 8.380 nan 0.000 0.493 63 Q N 0.086 120.027 119.800 0.235 0.000 2.271 63 Q HA 0.490 4.829 4.340 -0.002 0.000 0.268 63 Q C -1.902 174.245 176.000 0.245 0.000 1.021 63 Q CA -0.782 55.086 55.803 0.109 0.000 0.802 63 Q CB 1.426 30.222 28.738 0.097 0.000 1.282 63 Q HN 0.168 nan 8.270 nan 0.000 0.431 64 F N 0.880 120.830 119.950 -0.001 0.000 2.769 64 F HA 0.496 5.023 4.527 -0.001 0.000 0.313 64 F C -2.668 172.930 175.800 -0.336 0.000 1.146 64 F CA -1.761 56.138 58.000 -0.169 0.000 0.934 64 F CB 0.285 39.072 39.000 -0.355 0.000 1.283 64 F HN 0.265 nan 8.300 nan 0.000 0.443 65 P HA -0.029 nan 4.420 nan 0.000 0.218 65 P C 0.181 177.614 177.300 0.223 0.000 1.149 65 P CA 1.494 64.573 63.100 -0.035 0.000 0.817 65 P CB -0.054 31.695 31.700 0.082 0.000 0.785 66 T N 1.872 116.506 114.554 0.133 0.000 2.751 66 T HA 0.145 4.494 4.350 -0.002 0.000 0.290 66 T C 0.485 175.304 174.700 0.199 0.000 0.919 66 T CA -0.020 62.169 62.100 0.149 0.000 1.136 66 T CB -0.390 68.524 68.868 0.078 0.000 0.875 66 T HN -0.076 nan 8.240 nan 0.000 0.532 67 L N 3.200 124.574 121.223 0.251 0.000 2.453 67 L HA 0.529 4.868 4.340 -0.002 0.000 0.272 67 L C 1.037 178.047 176.870 0.233 0.000 1.182 67 L CA -0.123 54.904 54.840 0.311 0.000 0.858 67 L CB 0.385 42.625 42.059 0.301 0.000 1.120 67 L HN 0.745 nan 8.230 nan 0.000 0.474 68 G N 3.814 112.768 108.800 0.256 0.000 2.753 68 G HA2 0.625 4.584 3.960 -0.002 0.000 0.297 68 G HA3 0.625 4.584 3.960 -0.002 0.000 0.297 68 G C -1.436 173.574 174.900 0.183 0.000 1.430 68 G CA -0.524 44.687 45.100 0.186 0.000 1.040 68 G HN 0.361 nan 8.290 nan 0.000 0.530 69 L N 1.543 122.835 121.223 0.115 0.000 2.333 69 L HA 0.664 5.003 4.340 -0.002 0.000 0.269 69 L C -0.460 176.317 176.870 -0.156 0.000 1.010 69 L CA -1.194 53.620 54.840 -0.043 0.000 0.818 69 L CB 2.570 44.622 42.059 -0.012 0.000 1.306 69 L HN 0.505 nan 8.230 nan 0.000 0.430 70 N N 1.202 119.660 118.700 -0.403 0.000 2.478 70 N HA 0.327 5.066 4.740 -0.002 0.000 0.291 70 N C -1.500 173.692 175.510 -0.531 0.000 1.090 70 N CA -0.321 52.564 53.050 -0.276 0.000 0.911 70 N CB 1.491 39.954 38.487 -0.039 0.000 1.546 70 N HN 0.368 nan 8.380 nan 0.000 0.500 71 F N 2.708 122.717 119.950 0.099 0.000 2.818 71 F HA 0.493 5.019 4.527 -0.001 0.000 0.369 71 F C 1.261 177.000 175.800 -0.100 0.000 1.327 71 F CA 0.238 58.222 58.000 -0.027 0.000 1.211 71 F CB -0.141 38.884 39.000 0.042 0.000 1.036 71 F HN 0.732 nan 8.300 nan 0.000 0.510 72 A N 1.818 124.674 122.820 0.059 0.000 5.395 72 A HA -0.449 3.870 4.320 -0.002 0.000 0.324 72 A C 1.754 179.364 177.584 0.044 0.000 1.813 72 A CA 2.162 54.213 52.037 0.023 0.000 0.714 72 A CB -1.476 17.500 19.000 -0.040 0.000 1.374 72 A HN 0.633 nan 8.150 nan 0.000 0.390 73 N N 0.864 119.572 118.700 0.012 0.000 2.521 73 N HA 0.369 5.108 4.740 -0.002 0.000 0.188 73 N C 1.023 176.570 175.510 0.062 0.000 1.146 73 N CA 1.872 54.942 53.050 0.034 0.000 0.893 73 N CB -0.574 37.923 38.487 0.016 0.000 0.975 73 N HN 1.277 nan 8.380 nan 0.000 0.451 74 A N -1.080 121.787 122.820 0.079 0.000 2.218 74 A HA 0.273 4.592 4.320 -0.002 0.000 0.209 74 A C 0.473 178.182 177.584 0.208 0.000 1.168 74 A CA 0.093 52.218 52.037 0.147 0.000 0.804 74 A CB -0.356 18.731 19.000 0.146 0.000 0.834 74 A HN 0.458 nan 8.150 nan 0.000 0.482 75 c N -0.784 117.950 118.600 0.223 0.000 2.871 75 c HA 0.558 5.127 4.570 -0.002 0.000 0.378 75 c C 0.966 175.165 174.090 0.181 0.000 1.052 75 c CA 0.094 56.564 56.329 0.236 0.000 1.250 75 c CB 0.931 43.682 42.510 0.402 0.000 1.689 75 c HN 0.534 nan 8.230 nan 0.000 0.506 76 S N 2.140 117.912 115.700 0.120 0.000 2.663 76 S HA 0.257 4.726 4.470 -0.002 0.000 0.247 76 S C -0.091 174.551 174.600 0.070 0.000 1.074 76 S CA 0.037 58.290 58.200 0.089 0.000 0.955 76 S CB -0.162 63.076 63.200 0.062 0.000 0.901 76 S HN 0.760 nan 8.310 nan 0.000 0.505 77 D N 3.374 123.803 120.400 0.048 0.000 2.382 77 D HA 0.446 5.085 4.640 -0.002 0.000 0.240 77 D C 0.386 176.707 176.300 0.035 0.000 1.146 77 D CA 0.884 54.892 54.000 0.013 0.000 0.897 77 D CB 1.251 42.019 40.800 -0.054 0.000 1.197 77 D HN 0.565 nan 8.370 nan 0.000 0.432 78 T N -2.058 112.507 114.554 0.019 0.000 2.883 78 T HA 0.589 4.938 4.350 -0.002 0.000 0.296 78 T C -0.042 174.640 174.700 -0.030 0.000 1.117 78 T CA -0.868 61.258 62.100 0.042 0.000 1.006 78 T CB 0.500 69.430 68.868 0.102 0.000 1.191 78 T HN 0.070 nan 8.240 nan 0.000 0.508 79 F N 0.960 120.969 119.950 0.100 0.000 2.480 79 F HA 0.315 4.841 4.527 -0.002 0.000 0.319 79 F C 2.401 178.225 175.800 0.040 0.000 1.230 79 F CA -0.049 57.974 58.000 0.038 0.000 1.285 79 F CB 0.154 39.131 39.000 -0.038 0.000 1.208 79 F HN 0.691 nan 8.300 nan 0.000 0.579 80 S N -0.015 115.830 115.700 0.241 0.000 2.383 80 S HA -0.212 4.257 4.470 -0.002 0.000 0.229 80 S C 1.359 176.029 174.600 0.117 0.000 1.030 80 S CA 1.570 59.852 58.200 0.136 0.000 1.002 80 S CB -0.524 62.738 63.200 0.103 0.000 0.829 80 S HN 0.756 nan 8.310 nan 0.000 0.467 81 D N 0.071 120.547 120.400 0.126 0.000 2.352 81 D HA 0.194 4.833 4.640 -0.002 0.000 0.232 81 D C 1.218 177.580 176.300 0.103 0.000 1.055 81 D CA 0.784 54.836 54.000 0.087 0.000 0.891 81 D CB -0.650 40.179 40.800 0.049 0.000 0.897 81 D HN 0.409 nan 8.370 nan 0.000 0.529 82 G N -0.287 108.595 108.800 0.136 0.000 2.195 82 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.246 82 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.246 82 G C -0.018 174.978 174.900 0.160 0.000 0.984 82 G CA 0.092 45.268 45.100 0.127 0.000 0.633 82 G HN 0.498 nan 8.290 nan 0.000 0.525 83 L N 1.842 123.192 121.223 0.211 0.000 2.410 83 L HA 0.655 4.993 4.340 -0.002 0.000 0.273 83 L C 0.712 177.777 176.870 0.324 0.000 1.152 83 L CA -0.793 54.196 54.840 0.248 0.000 0.855 83 L CB 0.396 42.586 42.059 0.219 0.000 1.129 83 L HN 0.129 nan 8.230 nan 0.000 0.463 84 L N 5.880 127.255 121.223 0.253 0.000 2.514 84 L HA 0.060 4.399 4.340 -0.002 0.000 0.280 84 L C 0.034 177.068 176.870 0.273 0.000 1.223 84 L CA 0.851 55.836 54.840 0.242 0.000 0.864 84 L CB -0.373 41.840 42.059 0.256 0.000 1.118 84 L HN 0.678 nan 8.230 nan 0.000 0.494 85 H N 2.916 121.973 119.070 -0.020 0.000 2.800 85 H HA 0.390 4.945 4.556 -0.002 0.000 0.322 85 H C -1.282 174.037 175.328 -0.015 0.000 0.979 85 H CA -0.792 55.130 56.048 -0.210 0.000 1.277 85 H CB 0.988 30.248 29.762 -0.837 0.000 1.484 85 H HN 0.648 nan 8.280 nan 0.000 0.512 86 c N 5.123 123.864 118.600 0.236 0.000 2.816 86 c HA 0.082 4.651 4.570 -0.002 0.000 0.255 86 c C 1.828 176.018 174.090 0.167 0.000 1.141 86 c CA -0.368 56.104 56.329 0.239 0.000 1.554 86 c CB -0.640 42.174 42.510 0.506 0.000 1.778 86 c HN 0.965 nan 8.230 nan 0.000 0.429 87 T N -0.934 113.591 114.554 -0.049 0.000 2.904 87 T HA -0.196 4.153 4.350 -0.002 0.000 0.267 87 T C 1.671 176.357 174.700 -0.023 0.000 1.059 87 T CA 1.473 63.542 62.100 -0.051 0.000 1.137 87 T CB 0.000 68.781 68.868 -0.145 0.000 0.879 87 T HN 0.516 nan 8.240 nan 0.000 0.467 88 Q N 1.268 121.053 119.800 -0.026 0.000 2.046 88 Q HA 0.108 4.447 4.340 -0.002 0.000 0.200 88 Q C 2.138 178.079 176.000 -0.099 0.000 0.975 88 Q CA 1.447 57.218 55.803 -0.054 0.000 0.836 88 Q CB -0.716 28.001 28.738 -0.036 0.000 0.896 88 Q HN 0.703 nan 8.270 nan 0.000 0.428 89 I N 0.232 120.760 120.570 -0.070 0.000 2.208 89 I HA -0.314 3.855 4.170 -0.002 0.000 0.245 89 I C 2.224 178.163 176.117 -0.297 0.000 1.097 89 I CA 1.026 62.185 61.300 -0.235 0.000 1.363 89 I CB -0.601 37.262 38.000 -0.228 0.000 1.051 89 I HN 0.281 nan 8.210 nan 0.000 0.413 90 A N 0.675 123.443 122.820 -0.088 0.000 1.865 90 A HA -0.257 4.062 4.320 -0.002 0.000 0.217 90 A C 2.233 179.749 177.584 -0.114 0.000 1.191 90 A CA 1.943 53.954 52.037 -0.042 0.000 0.623 90 A CB -0.686 18.406 19.000 0.152 0.000 0.826 90 A HN 0.463 nan 8.150 nan 0.000 0.444 91 E N -0.365 119.772 120.200 -0.104 0.000 2.085 91 E HA -0.209 4.140 4.350 -0.002 0.000 0.194 91 E C 1.521 178.008 176.600 -0.188 0.000 0.994 91 E CA 1.291 57.618 56.400 -0.122 0.000 0.801 91 E CB -0.254 29.383 29.700 -0.104 0.000 0.743 91 E HN 0.558 nan 8.360 nan 0.000 0.453 92 D N 0.539 120.787 120.400 -0.254 0.000 2.178 92 D HA -0.091 4.547 4.640 -0.002 0.000 0.202 92 D C 1.921 177.983 176.300 -0.397 0.000 0.974 92 D CA 0.644 54.435 54.000 -0.349 0.000 0.841 92 D CB -0.145 40.388 40.800 -0.446 0.000 0.953 92 D HN 0.177 nan 8.370 nan 0.000 0.478 93 I N 1.136 121.468 120.570 -0.397 0.000 2.208 93 I HA -0.253 3.916 4.170 -0.002 0.000 0.245 93 I C 2.201 178.159 176.117 -0.266 0.000 1.097 93 I CA 1.221 62.296 61.300 -0.376 0.000 1.363 93 I CB -0.192 37.584 38.000 -0.373 0.000 1.051 93 I HN 0.023 nan 8.210 nan 0.000 0.413 94 E N 0.163 120.241 120.200 -0.204 0.000 2.077 94 E HA -0.177 4.172 4.350 -0.002 0.000 0.193 94 E C 2.158 178.660 176.600 -0.164 0.000 0.989 94 E CA 1.805 58.115 56.400 -0.150 0.000 0.800 94 E CB -0.220 29.416 29.700 -0.107 0.000 0.746 94 E HN 0.476 nan 8.360 nan 0.000 0.452 95 T N 0.985 115.423 114.554 -0.193 0.000 2.684 95 T HA -0.191 4.158 4.350 -0.002 0.000 0.267 95 T C 2.176 176.743 174.700 -0.221 0.000 1.036 95 T CA 1.221 63.205 62.100 -0.194 0.000 1.148 95 T CB -0.496 68.244 68.868 -0.214 0.000 0.863 95 T HN 0.284 nan 8.240 nan 0.000 0.436 96 c N 1.375 119.795 118.600 -0.300 0.000 2.398 96 c HA -0.139 4.430 4.570 -0.002 0.000 0.276 96 c C 2.941 176.897 174.090 -0.224 0.000 1.222 96 c CA 0.831 56.953 56.329 -0.344 0.000 1.746 96 c CB -1.240 40.972 42.510 -0.497 0.000 2.039 96 c HN 0.624 nan 8.230 nan 0.000 0.470 97 Q N 0.906 120.592 119.800 -0.190 0.000 2.119 97 Q HA -0.152 4.186 4.340 -0.002 0.000 0.201 97 Q C 2.412 178.353 176.000 -0.099 0.000 0.972 97 Q CA 1.933 57.659 55.803 -0.128 0.000 0.847 97 Q CB -0.307 28.360 28.738 -0.118 0.000 0.903 97 Q HN 0.870 nan 8.270 nan 0.000 0.433 98 S N 0.733 116.370 115.700 -0.104 0.000 2.400 98 S HA -0.120 4.349 4.470 -0.002 0.000 0.232 98 S C 1.710 176.266 174.600 -0.073 0.000 1.025 98 S CA 0.906 59.058 58.200 -0.081 0.000 0.993 98 S CB -0.329 62.822 63.200 -0.082 0.000 0.808 98 S HN 0.334 nan 8.310 nan 0.000 0.478 99 L N 1.077 122.245 121.223 -0.091 0.000 2.612 99 L HA 0.326 4.665 4.340 -0.002 0.000 0.230 99 L C 1.829 178.670 176.870 -0.049 0.000 1.140 99 L CA 0.317 55.113 54.840 -0.073 0.000 0.896 99 L CB -0.608 41.394 42.059 -0.095 0.000 1.065 99 L HN 0.633 nan 8.230 nan 0.000 0.447 100 G N -0.565 108.206 108.800 -0.048 0.000 2.176 100 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.253 100 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.253 100 G C 0.252 175.142 174.900 -0.017 0.000 0.979 100 G CA -0.250 44.835 45.100 -0.025 0.000 0.641 100 G HN 0.173 nan 8.290 nan 0.000 0.530 101 K N 0.409 120.791 120.400 -0.029 0.000 2.154 101 K HA 0.556 4.875 4.320 -0.002 0.000 0.264 101 K C 0.347 176.937 176.600 -0.016 0.000 1.008 101 K CA -0.256 56.042 56.287 0.019 0.000 0.937 101 K CB 0.829 33.340 32.500 0.018 0.000 1.002 101 K HN 0.085 nan 8.250 nan 0.000 0.469 102 K N 1.108 121.510 120.400 0.004 0.000 2.182 102 K HA 0.431 4.750 4.320 -0.002 0.000 0.262 102 K C -0.615 175.980 176.600 -0.009 0.000 0.957 102 K CA -0.888 55.370 56.287 -0.047 0.000 0.842 102 K CB 1.697 34.098 32.500 -0.164 0.000 1.099 102 K HN 0.220 nan 8.250 nan 0.000 0.438 103 V N 4.456 124.338 119.914 -0.053 0.000 2.447 103 V HA 0.297 4.416 4.120 -0.002 0.000 0.292 103 V C -0.772 175.273 176.094 -0.082 0.000 1.021 103 V CA -0.934 61.321 62.300 -0.074 0.000 0.850 103 V CB 1.253 32.964 31.823 -0.186 0.000 1.005 103 V HN 0.476 nan 8.190 nan 0.000 0.426 104 L N 4.823 126.011 121.223 -0.059 0.000 2.331 104 L HA 0.597 4.936 4.340 -0.002 0.000 0.275 104 L C -0.333 176.507 176.870 -0.049 0.000 1.022 104 L CA -0.535 54.266 54.840 -0.066 0.000 0.812 104 L CB 1.524 43.599 42.059 0.027 0.000 1.257 104 L HN 0.543 nan 8.230 nan 0.000 0.435 105 L N 1.415 122.587 121.223 -0.085 0.000 2.290 105 L HA 0.461 4.800 4.340 -0.002 0.000 0.284 105 L C 0.234 177.200 176.870 0.160 0.000 1.078 105 L CA 0.527 55.410 54.840 0.073 0.000 0.815 105 L CB 1.161 43.233 42.059 0.021 0.000 1.162 105 L HN 0.616 nan 8.230 nan 0.000 0.435 106 S N 4.973 120.826 115.700 0.255 0.000 2.475 106 S HA 0.577 5.046 4.470 -0.002 0.000 0.281 106 S C -0.403 174.449 174.600 0.420 0.000 1.198 106 S CA -0.617 57.798 58.200 0.359 0.000 1.063 106 S CB 0.149 63.690 63.200 0.568 0.000 0.972 106 S HN 0.529 nan 8.310 nan 0.000 0.486 107 L N 5.410 126.749 121.223 0.192 0.000 2.292 107 L HA 0.719 5.058 4.340 -0.002 0.000 0.284 107 L C 1.128 178.009 176.870 0.018 0.000 1.065 107 L CA 1.267 56.165 54.840 0.097 0.000 0.806 107 L CB 0.900 42.886 42.059 -0.123 0.000 1.175 107 L HN 1.025 nan 8.230 nan 0.000 0.431 108 G N 1.556 110.255 108.800 -0.168 0.000 2.541 108 G HA2 0.420 4.379 3.960 -0.002 0.000 0.208 108 G HA3 0.420 4.379 3.960 -0.002 0.000 0.208 108 G C 0.121 174.573 174.900 -0.747 0.000 1.191 108 G CA -0.331 44.353 45.100 -0.693 0.000 1.217 108 G HN 1.487 nan 8.290 nan 0.000 0.566 109 G N -1.174 107.096 108.800 -0.884 0.000 2.660 109 G HA2 0.364 4.323 3.960 -0.002 0.000 0.215 109 G HA3 0.364 4.323 3.960 -0.002 0.000 0.215 109 G C 0.951 175.679 174.900 -0.286 0.000 1.345 109 G CA 1.508 45.987 45.100 -1.035 0.000 0.877 109 G HN 2.413 nan 8.290 nan 0.000 0.549 110 A N -0.333 122.369 122.820 -0.198 0.000 2.302 110 A HA 0.512 4.831 4.320 -0.002 0.000 0.219 110 A C 2.377 179.923 177.584 -0.062 0.000 1.243 110 A CA 1.690 53.668 52.037 -0.098 0.000 0.856 110 A CB -0.677 18.275 19.000 -0.080 0.000 0.893 110 A HN 2.232 nan 8.150 nan 0.000 0.491 111 S N -0.853 114.836 115.700 -0.018 0.000 2.419 111 S HA 0.152 4.621 4.470 -0.002 0.000 0.233 111 S C 1.675 176.203 174.600 -0.120 0.000 1.016 111 S CA 1.194 59.379 58.200 -0.025 0.000 0.974 111 S CB -0.748 62.476 63.200 0.040 0.000 0.786 111 S HN 1.871 nan 8.310 nan 0.000 0.492 112 G N 0.290 108.937 108.800 -0.256 0.000 2.153 112 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.252 112 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.252 112 G C 0.389 175.054 174.900 -0.391 0.000 0.994 112 G CA 0.389 45.271 45.100 -0.363 0.000 0.698 112 G HN 0.744 nan 8.290 nan 0.000 0.521 113 S N -0.390 115.082 115.700 -0.380 0.000 2.581 113 S HA 0.564 5.033 4.470 -0.002 0.000 0.245 113 S C -0.367 174.040 174.600 -0.322 0.000 1.115 113 S CA 0.094 58.139 58.200 -0.258 0.000 1.093 113 S CB 0.019 63.160 63.200 -0.098 0.000 0.853 113 S HN 1.025 nan 8.310 nan 0.000 0.479 114 Y N -1.232 118.757 120.300 -0.518 0.000 2.581 114 Y HA 0.847 5.396 4.550 -0.001 0.000 0.337 114 Y C -1.424 174.075 175.900 -0.668 0.000 1.108 114 Y CA -1.778 55.768 58.100 -0.924 0.000 1.033 114 Y CB 1.017 38.363 38.460 -1.858 0.000 1.318 114 Y HN -0.050 nan 8.280 nan 0.000 0.459 115 L N 2.497 123.390 121.223 -0.550 0.000 2.781 115 L HA 0.558 4.897 4.340 -0.002 0.000 0.256 115 L C -2.368 174.228 176.870 -0.457 0.000 0.930 115 L CA -0.724 53.906 54.840 -0.349 0.000 0.967 115 L CB 1.531 43.444 42.059 -0.244 0.000 1.551 115 L HN 0.631 nan 8.230 nan 0.000 0.445 116 F N 1.978 121.885 119.950 -0.070 0.000 2.421 116 F HA 0.469 4.995 4.527 -0.002 0.000 0.337 116 F C 1.446 177.195 175.800 -0.085 0.000 1.105 116 F CA 0.230 58.165 58.000 -0.108 0.000 1.049 116 F CB 2.035 40.918 39.000 -0.194 0.000 1.139 116 F HN 0.588 nan 8.300 nan 0.000 0.479 117 S N -0.214 115.568 115.700 0.137 0.000 2.425 117 S HA 0.079 4.547 4.470 -0.002 0.000 0.225 117 S C -0.102 174.523 174.600 0.042 0.000 1.024 117 S CA 0.816 59.051 58.200 0.058 0.000 0.951 117 S CB -0.513 62.708 63.200 0.035 0.000 0.796 117 S HN 0.742 nan 8.310 nan 0.000 0.498 118 D N -1.269 119.156 120.400 0.041 0.000 2.713 118 D HA 0.325 4.964 4.640 -0.002 0.000 0.306 118 D C -0.574 175.678 176.300 -0.081 0.000 1.299 118 D CA -0.630 53.361 54.000 -0.015 0.000 0.823 118 D CB -0.084 40.706 40.800 -0.017 0.000 1.353 118 D HN -0.223 nan 8.370 nan 0.000 0.447 119 D N -0.351 119.989 120.400 -0.101 0.000 2.117 119 D HA -0.083 4.556 4.640 -0.002 0.000 0.197 119 D C 1.741 177.944 176.300 -0.161 0.000 0.987 119 D CA 1.561 55.468 54.000 -0.155 0.000 0.829 119 D CB -0.224 40.508 40.800 -0.113 0.000 0.961 119 D HN 0.332 nan 8.370 nan 0.000 0.460 120 S N 0.370 116.009 115.700 -0.100 0.000 2.370 120 S HA -0.225 4.243 4.470 -0.002 0.000 0.226 120 S C 1.894 176.447 174.600 -0.079 0.000 1.033 120 S CA 1.117 59.270 58.200 -0.079 0.000 1.011 120 S CB -0.266 62.907 63.200 -0.045 0.000 0.852 120 S HN 0.343 nan 8.310 nan 0.000 0.457 121 Q N 0.835 120.597 119.800 -0.064 0.000 2.096 121 Q HA -0.126 4.213 4.340 -0.002 0.000 0.204 121 Q C 2.211 178.132 176.000 -0.130 0.000 0.982 121 Q CA 1.461 57.258 55.803 -0.011 0.000 0.850 121 Q CB -0.336 28.453 28.738 0.085 0.000 0.901 121 Q HN 0.573 nan 8.270 nan 0.000 0.422 122 A N 0.514 123.049 122.820 -0.475 0.000 1.930 122 A HA -0.207 4.112 4.320 -0.002 0.000 0.217 122 A C 1.742 179.099 177.584 -0.379 0.000 1.175 122 A CA 1.567 53.044 52.037 -0.934 0.000 0.627 122 A CB -0.444 17.791 19.000 -1.275 0.000 0.815 122 A HN 0.516 nan 8.150 nan 0.000 0.443 123 E N -0.803 119.251 120.200 -0.243 0.000 2.106 123 E HA -0.119 4.230 4.350 -0.002 0.000 0.192 123 E C 2.024 178.575 176.600 -0.082 0.000 0.984 123 E CA 1.531 57.839 56.400 -0.153 0.000 0.806 123 E CB -0.296 29.326 29.700 -0.130 0.000 0.750 123 E HN 0.573 nan 8.360 nan 0.000 0.458 124 T N 0.855 115.390 114.554 -0.033 0.000 2.720 124 T HA -0.181 4.168 4.350 -0.002 0.000 0.268 124 T C 1.445 176.194 174.700 0.082 0.000 1.037 124 T CA 1.026 63.144 62.100 0.029 0.000 1.144 124 T CB -0.351 68.556 68.868 0.065 0.000 0.864 124 T HN 0.145 nan 8.240 nan 0.000 0.444 125 F N 2.012 121.937 119.950 -0.041 0.000 2.293 125 F HA 0.084 4.610 4.527 -0.001 0.000 0.300 125 F C 2.333 178.124 175.800 -0.015 0.000 1.086 125 F CA 0.379 58.398 58.000 0.032 0.000 1.375 125 F CB -0.649 38.440 39.000 0.148 0.000 1.045 125 F HN 0.136 nan 8.300 nan 0.000 0.516 126 A N -0.149 122.614 122.820 -0.094 0.000 1.883 126 A HA -0.309 4.010 4.320 -0.002 0.000 0.217 126 A C 2.120 179.616 177.584 -0.147 0.000 1.186 126 A CA 1.984 53.908 52.037 -0.188 0.000 0.624 126 A CB -1.038 17.847 19.000 -0.192 0.000 0.822 126 A HN 0.467 nan 8.150 nan 0.000 0.444 127 Q N -0.464 119.287 119.800 -0.081 0.000 2.096 127 Q HA -0.129 4.210 4.340 -0.002 0.000 0.204 127 Q C 2.057 178.059 176.000 0.004 0.000 0.982 127 Q CA 2.589 58.398 55.803 0.010 0.000 0.850 127 Q CB -0.884 27.860 28.738 0.010 0.000 0.901 127 Q HN 0.615 nan 8.270 nan 0.000 0.422 128 T N 0.838 115.327 114.554 -0.108 0.000 2.684 128 T HA -0.143 4.205 4.350 -0.002 0.000 0.267 128 T C 1.707 176.288 174.700 -0.197 0.000 1.036 128 T CA 1.496 63.498 62.100 -0.163 0.000 1.148 128 T CB -0.333 68.415 68.868 -0.200 0.000 0.863 128 T HN 0.237 nan 8.240 nan 0.000 0.436 129 L N -0.403 120.619 121.223 -0.337 0.000 2.046 129 L HA -0.088 4.251 4.340 -0.002 0.000 0.208 129 L C 2.522 179.561 176.870 0.283 0.000 1.077 129 L CA 1.386 56.181 54.840 -0.076 0.000 0.747 129 L CB -0.491 41.276 42.059 -0.487 0.000 0.896 129 L HN 0.503 nan 8.230 nan 0.000 0.432 130 W N 1.496 122.795 121.300 -0.001 0.000 2.358 130 W HA -0.226 4.433 4.660 -0.002 0.000 0.303 130 W C 1.870 178.434 176.519 0.076 0.000 1.208 130 W CA 1.392 58.797 57.345 0.099 0.000 1.274 130 W CB 0.059 29.520 29.460 0.003 0.000 1.138 130 W HN 0.247 nan 8.180 nan 0.000 0.515 131 D N -0.656 119.734 120.400 -0.016 0.000 2.234 131 D HA -0.087 4.552 4.640 -0.002 0.000 0.205 131 D C 1.964 178.142 176.300 -0.204 0.000 0.962 131 D CA 1.449 55.352 54.000 -0.161 0.000 0.855 131 D CB -0.195 40.554 40.800 -0.086 0.000 0.951 131 D HN 0.119 nan 8.370 nan 0.000 0.500 132 T N -0.692 113.729 114.554 -0.222 0.000 3.010 132 T HA 0.055 4.404 4.350 -0.002 0.000 0.252 132 T C 1.200 175.532 174.700 -0.612 0.000 1.047 132 T CA 0.495 62.297 62.100 -0.496 0.000 1.140 132 T CB 0.180 68.635 68.868 -0.688 0.000 0.885 132 T HN 0.059 nan 8.240 nan 0.000 0.464 133 F N 0.278 120.298 119.950 0.116 0.000 2.778 133 F HA 0.470 4.995 4.527 -0.002 0.000 0.314 133 F C 1.684 177.593 175.800 0.183 0.000 1.073 133 F CA -0.740 57.400 58.000 0.232 0.000 1.218 133 F CB -0.153 39.109 39.000 0.437 0.000 1.037 133 F HN 0.132 nan 8.300 nan 0.000 0.594 134 G N -0.162 108.772 108.800 0.223 0.000 2.695 134 G HA2 0.217 4.176 3.960 -0.002 0.000 0.213 134 G HA3 0.217 4.176 3.960 -0.002 0.000 0.213 134 G C 0.385 174.943 174.900 -0.570 0.000 1.406 134 G CA -0.272 44.763 45.100 -0.108 0.000 1.049 134 G HN 0.178 nan 8.290 nan 0.000 0.573 135 E N -0.204 119.225 120.200 -1.285 0.000 2.465 135 E HA 0.182 4.531 4.350 -0.002 0.000 0.191 135 E C 1.326 177.401 176.600 -0.875 0.000 1.053 135 E CA -0.310 55.624 56.400 -0.776 0.000 0.869 135 E CB 0.315 29.854 29.700 -0.269 0.000 0.977 135 E HN 0.422 nan 8.360 nan 0.000 0.483 136 G N 1.217 109.110 108.800 -1.511 0.000 2.391 136 G HA2 -0.067 3.892 3.960 -0.002 0.000 0.234 136 G HA3 -0.067 3.892 3.960 -0.002 0.000 0.234 136 G C 0.879 175.587 174.900 -0.321 0.000 1.284 136 G CA 0.166 44.785 45.100 -0.802 0.000 0.873 136 G HN 0.180 nan 8.290 nan 0.000 0.549 137 T N -0.380 114.096 114.554 -0.130 0.000 3.069 137 T HA 0.309 4.658 4.350 -0.002 0.000 0.252 137 T C 1.219 175.886 174.700 -0.057 0.000 1.053 137 T CA 0.266 62.321 62.100 -0.075 0.000 0.964 137 T CB 0.428 69.282 68.868 -0.023 0.000 1.005 137 T HN 0.739 nan 8.240 nan 0.000 0.532 138 G N 1.294 110.062 108.800 -0.054 0.000 2.365 138 G HA2 0.478 4.437 3.960 -0.002 0.000 0.249 138 G HA3 0.478 4.437 3.960 -0.002 0.000 0.249 138 G C 0.260 175.117 174.900 -0.071 0.000 1.288 138 G CA -0.373 44.702 45.100 -0.042 0.000 0.887 138 G HN 0.664 nan 8.290 nan 0.000 0.524 139 A N 2.843 125.625 122.820 -0.062 0.000 2.476 139 A HA 0.567 4.885 4.320 -0.002 0.000 0.275 139 A C 0.628 178.148 177.584 -0.106 0.000 1.133 139 A CA 0.052 52.042 52.037 -0.078 0.000 0.797 139 A CB -0.016 18.948 19.000 -0.059 0.000 1.081 139 A HN 0.816 nan 8.150 nan 0.000 0.510 140 S N 1.768 117.380 115.700 -0.147 0.000 2.579 140 S HA 0.357 4.826 4.470 -0.002 0.000 0.272 140 S C -0.840 173.589 174.600 -0.285 0.000 1.141 140 S CA -0.906 57.173 58.200 -0.201 0.000 0.843 140 S CB 1.252 64.326 63.200 -0.210 0.000 1.122 140 S HN 0.768 nan 8.310 nan 0.000 0.468 141 E N 1.224 121.175 120.200 -0.416 0.000 2.376 141 E HA 0.159 4.508 4.350 -0.002 0.000 0.266 141 E C -0.425 175.849 176.600 -0.542 0.000 1.009 141 E CA 0.193 56.173 56.400 -0.699 0.000 0.902 141 E CB 0.530 29.504 29.700 -1.211 0.000 0.972 141 E HN 0.216 nan 8.360 nan 0.000 0.439 142 R N 4.473 124.765 120.500 -0.346 0.000 2.275 142 R HA 0.162 4.501 4.340 -0.002 0.000 0.326 142 R C -1.963 174.366 176.300 0.048 0.000 0.973 142 R CA -1.839 54.146 56.100 -0.192 0.000 0.854 142 R CB 1.034 31.277 30.300 -0.096 0.000 1.156 142 R HN 0.343 nan 8.270 nan 0.000 0.487 143 P HA -0.129 nan 4.420 nan 0.000 0.219 143 P C -0.003 177.367 177.300 0.117 0.000 1.146 143 P CA 1.234 64.375 63.100 0.068 0.000 0.808 143 P CB 0.243 31.814 31.700 -0.214 0.000 0.779 144 F N -1.527 118.619 119.950 0.326 0.000 2.772 144 F HA 0.223 4.749 4.527 -0.002 0.000 0.302 144 F C 0.920 176.826 175.800 0.177 0.000 1.136 144 F CA -0.903 57.243 58.000 0.244 0.000 1.322 144 F CB -0.915 38.220 39.000 0.226 0.000 0.967 144 F HN -0.192 nan 8.300 nan 0.000 0.513 145 D N -0.174 120.418 120.400 0.320 0.000 3.452 145 D HA -0.274 4.365 4.640 -0.002 0.000 0.164 145 D C 1.385 177.775 176.300 0.150 0.000 1.074 145 D CA 1.695 55.833 54.000 0.229 0.000 1.069 145 D CB -0.899 40.040 40.800 0.231 0.000 0.527 145 D HN 0.126 nan 8.370 nan 0.000 0.558 146 S N 0.285 116.052 115.700 0.112 0.000 2.603 146 S HA 0.355 4.824 4.470 -0.002 0.000 0.220 146 S C 0.690 175.333 174.600 0.072 0.000 0.967 146 S CA 0.471 58.712 58.200 0.068 0.000 0.920 146 S CB 0.041 63.266 63.200 0.042 0.000 0.773 146 S HN 0.652 nan 8.310 nan 0.000 0.529 147 A N 1.501 124.387 122.820 0.109 0.000 2.445 147 A HA 0.477 4.796 4.320 -0.002 0.000 0.242 147 A C -0.104 177.558 177.584 0.131 0.000 1.075 147 A CA -0.030 52.058 52.037 0.084 0.000 0.777 147 A CB 0.315 19.352 19.000 0.061 0.000 1.013 147 A HN 0.191 nan 8.150 nan 0.000 0.493 148 V N 3.852 123.814 119.914 0.080 0.000 2.483 148 V HA 0.381 4.499 4.120 -0.002 0.000 0.297 148 V C 0.363 176.512 176.094 0.092 0.000 1.027 148 V CA -0.535 61.836 62.300 0.118 0.000 0.855 148 V CB 1.211 33.084 31.823 0.083 0.000 0.995 148 V HN 1.017 nan 8.190 nan 0.000 0.424 149 V N 1.450 121.456 119.914 0.153 0.000 3.287 149 V HA 0.241 4.360 4.120 -0.002 0.000 0.306 149 V C 0.760 176.854 176.094 -0.000 0.000 1.103 149 V CA 0.191 62.506 62.300 0.025 0.000 1.159 149 V CB 0.557 32.347 31.823 -0.054 0.000 1.036 149 V HN 0.819 nan 8.190 nan 0.000 0.487 150 D N 1.493 121.847 120.400 -0.077 0.000 2.328 150 D HA 0.406 5.045 4.640 -0.002 0.000 0.221 150 D C 0.750 177.067 176.300 0.029 0.000 1.072 150 D CA 1.321 55.264 54.000 -0.095 0.000 0.850 150 D CB 0.819 41.619 40.800 -0.001 0.000 0.922 150 D HN 1.116 nan 8.370 nan 0.000 0.516 151 G N 0.123 108.876 108.800 -0.078 0.000 2.302 151 G HA2 0.174 4.133 3.960 -0.002 0.000 0.264 151 G HA3 0.174 4.133 3.960 -0.002 0.000 0.264 151 G C -1.799 172.738 174.900 -0.605 0.000 1.335 151 G CA -1.054 43.956 45.100 -0.149 0.000 0.982 151 G HN 0.045 nan 8.290 nan 0.000 0.473 152 F N 0.452 120.536 119.950 0.223 0.000 2.591 152 F HA 0.617 5.143 4.527 -0.002 0.000 0.309 152 F C -0.517 175.214 175.800 -0.115 0.000 1.098 152 F CA -0.618 57.375 58.000 -0.011 0.000 0.937 152 F CB 2.673 41.592 39.000 -0.135 0.000 1.250 152 F HN 0.594 nan 8.300 nan 0.000 0.447 153 D N 1.211 121.611 120.400 0.001 0.000 2.185 153 D HA 0.506 5.145 4.640 -0.002 0.000 0.247 153 D C -1.449 174.739 176.300 -0.187 0.000 1.027 153 D CA -0.262 53.779 54.000 0.068 0.000 0.861 153 D CB 0.958 41.923 40.800 0.274 0.000 1.202 153 D HN 0.234 nan 8.370 nan 0.000 0.453 154 F N 2.246 122.352 119.950 0.259 0.000 2.293 154 F HA 0.223 4.749 4.527 -0.002 0.000 0.370 154 F C 0.325 176.177 175.800 0.088 0.000 1.090 154 F CA -0.831 57.239 58.000 0.116 0.000 1.133 154 F CB 1.093 40.109 39.000 0.028 0.000 1.360 154 F HN 0.240 nan 8.300 nan 0.000 0.489 155 D N 3.881 124.403 120.400 0.204 0.000 2.973 155 D HA 0.187 4.825 4.640 -0.002 0.000 0.263 155 D C -0.160 176.112 176.300 -0.047 0.000 1.266 155 D CA -0.170 53.902 54.000 0.120 0.000 0.975 155 D CB 0.038 40.983 40.800 0.241 0.000 1.032 155 D HN 0.064 nan 8.370 nan 0.000 0.510 156 I N 1.604 122.148 120.570 -0.044 0.000 2.471 156 I HA 0.118 4.287 4.170 -0.002 0.000 0.286 156 I C 1.201 177.332 176.117 0.023 0.000 1.079 156 I CA 0.232 61.517 61.300 -0.026 0.000 1.398 156 I CB 0.834 38.709 38.000 -0.209 0.000 1.403 156 I HN 0.244 nan 8.210 nan 0.000 0.530 157 E N 3.430 123.697 120.200 0.112 0.000 2.630 157 E HA 0.020 4.369 4.350 -0.002 0.000 0.218 157 E C 0.502 177.088 176.600 -0.024 0.000 0.977 157 E CA 0.024 56.425 56.400 0.002 0.000 1.038 157 E CB 0.382 30.045 29.700 -0.062 0.000 1.051 157 E HN 0.638 nan 8.360 nan 0.000 0.487 158 N N 0.354 119.048 118.700 -0.010 0.000 2.230 158 N HA -0.007 4.732 4.740 -0.002 0.000 0.202 158 N C -0.367 175.111 175.510 -0.053 0.000 1.119 158 N CA 0.021 53.009 53.050 -0.103 0.000 0.851 158 N CB -0.387 37.936 38.487 -0.274 0.000 0.990 158 N HN 0.020 nan 8.380 nan 0.000 0.497 159 N N -0.512 118.181 118.700 -0.011 0.000 2.714 159 N HA -0.230 4.509 4.740 -0.002 0.000 0.250 159 N C -1.177 174.346 175.510 0.021 0.000 1.117 159 N CA 0.592 53.640 53.050 -0.002 0.000 0.719 159 N CB -1.133 37.340 38.487 -0.023 0.000 1.081 159 N HN 0.433 nan 8.380 nan 0.000 0.557 160 N N 0.851 119.589 118.700 0.065 0.000 2.442 160 N HA 0.151 4.890 4.740 -0.002 0.000 0.274 160 N C -0.114 175.535 175.510 0.232 0.000 1.002 160 N CA -0.253 52.858 53.050 0.101 0.000 0.910 160 N CB 1.104 39.629 38.487 0.063 0.000 1.244 160 N HN 0.204 nan 8.380 nan 0.000 0.492 161 E N 1.353 121.669 120.200 0.194 0.000 2.474 161 E HA 0.098 4.447 4.350 -0.002 0.000 0.195 161 E C 0.184 176.950 176.600 0.276 0.000 1.039 161 E CA -0.105 56.460 56.400 0.275 0.000 0.881 161 E CB 0.758 30.541 29.700 0.138 0.000 0.970 161 E HN 0.323 nan 8.360 nan 0.000 0.486 162 V N 1.384 121.396 119.914 0.163 0.000 2.617 162 V HA 0.049 4.167 4.120 -0.002 0.000 0.304 162 V C 1.504 177.564 176.094 -0.057 0.000 1.040 162 V CA 1.506 63.841 62.300 0.058 0.000 1.149 162 V CB 0.410 32.264 31.823 0.052 0.000 0.914 162 V HN 0.590 nan 8.190 nan 0.000 0.487 163 G N 3.761 112.484 108.800 -0.129 0.000 2.284 163 G HA2 -0.356 3.603 3.960 -0.002 0.000 0.247 163 G HA3 -0.356 3.603 3.960 -0.002 0.000 0.247 163 G C 0.576 175.234 174.900 -0.403 0.000 1.012 163 G CA 0.669 45.567 45.100 -0.337 0.000 0.618 163 G HN 0.715 nan 8.290 nan 0.000 0.521 164 Y N 1.393 121.670 120.300 -0.038 0.000 2.224 164 Y HA 0.065 4.613 4.550 -0.002 0.000 0.289 164 Y C 3.114 178.846 175.900 -0.280 0.000 1.146 164 Y CA 1.896 59.887 58.100 -0.181 0.000 1.182 164 Y CB -0.730 37.610 38.460 -0.200 0.000 0.983 164 Y HN 0.383 nan 8.280 nan 0.000 0.524 165 S N -0.162 115.509 115.700 -0.048 0.000 2.368 165 S HA -0.220 4.249 4.470 -0.002 0.000 0.225 165 S C 2.333 176.864 174.600 -0.114 0.000 1.030 165 S CA 1.145 59.298 58.200 -0.077 0.000 0.999 165 S CB -0.576 62.603 63.200 -0.035 0.000 0.844 165 S HN 0.459 nan 8.310 nan 0.000 0.459 166 A N 1.312 124.048 122.820 -0.141 0.000 1.933 166 A HA 0.011 4.330 4.320 -0.002 0.000 0.218 166 A C 2.133 179.604 177.584 -0.189 0.000 1.175 166 A CA 1.617 53.559 52.037 -0.159 0.000 0.628 166 A CB -0.856 18.038 19.000 -0.177 0.000 0.814 166 A HN 0.571 nan 8.150 nan 0.000 0.444 167 L N -0.096 120.987 121.223 -0.233 0.000 2.017 167 L HA -0.063 4.275 4.340 -0.002 0.000 0.208 167 L C 2.633 179.422 176.870 -0.135 0.000 1.073 167 L CA 2.357 57.079 54.840 -0.197 0.000 0.745 167 L CB -0.994 40.958 42.059 -0.178 0.000 0.894 167 L HN 0.329 nan 8.230 nan 0.000 0.432 168 A N -1.464 121.274 122.820 -0.137 0.000 1.877 168 A HA -0.212 4.107 4.320 -0.002 0.000 0.216 168 A C 2.265 179.785 177.584 -0.108 0.000 1.186 168 A CA 2.399 54.398 52.037 -0.064 0.000 0.620 168 A CB -1.319 17.631 19.000 -0.082 0.000 0.822 168 A HN 0.534 nan 8.150 nan 0.000 0.443 169 T N -0.344 114.139 114.554 -0.119 0.000 2.720 169 T HA -0.156 4.193 4.350 -0.002 0.000 0.268 169 T C 2.052 176.641 174.700 -0.186 0.000 1.037 169 T CA 1.920 63.945 62.100 -0.126 0.000 1.144 169 T CB -0.183 68.624 68.868 -0.100 0.000 0.864 169 T HN 0.510 nan 8.240 nan 0.000 0.444 170 K N 1.113 121.390 120.400 -0.204 0.000 2.057 170 K HA 0.095 4.414 4.320 -0.002 0.000 0.206 170 K C 2.080 178.446 176.600 -0.390 0.000 1.050 170 K CA 1.062 57.200 56.287 -0.248 0.000 0.935 170 K CB -0.732 31.644 32.500 -0.207 0.000 0.715 170 K HN 0.285 nan 8.250 nan 0.000 0.439 171 L N 0.468 121.417 121.223 -0.456 0.000 2.013 171 L HA -0.253 4.086 4.340 -0.002 0.000 0.212 171 L C 2.515 178.611 176.870 -1.289 0.000 1.073 171 L CA 1.319 55.640 54.840 -0.865 0.000 0.753 171 L CB -0.434 41.202 42.059 -0.704 0.000 0.890 171 L HN 0.174 nan 8.230 nan 0.000 0.432 172 R N -0.146 119.910 120.500 -0.740 0.000 2.091 172 R HA -0.168 4.171 4.340 -0.002 0.000 0.238 172 R C 2.390 178.468 176.300 -0.370 0.000 1.136 172 R CA 2.051 57.889 56.100 -0.437 0.000 0.959 172 R CB -1.408 28.800 30.300 -0.153 0.000 0.856 172 R HN 0.591 nan 8.270 nan 0.000 0.437 173 T N -0.644 113.693 114.554 -0.362 0.000 2.746 173 T HA -0.058 4.291 4.350 -0.002 0.000 0.267 173 T C 2.188 176.663 174.700 -0.375 0.000 1.039 173 T CA 0.991 62.923 62.100 -0.279 0.000 1.142 173 T CB -0.417 68.321 68.868 -0.216 0.000 0.866 173 T HN 0.148 nan 8.240 nan 0.000 0.444 174 L N -0.751 120.102 121.223 -0.617 0.000 2.141 174 L HA 0.077 4.416 4.340 -0.002 0.000 0.209 174 L C 2.583 178.848 176.870 -1.009 0.000 1.094 174 L CA 0.890 55.207 54.840 -0.872 0.000 0.763 174 L CB -0.688 40.644 42.059 -1.210 0.000 0.908 174 L HN 0.143 nan 8.230 nan 0.000 0.437 175 F N 0.663 120.068 119.950 -0.907 0.000 2.250 175 F HA -0.166 4.360 4.527 -0.002 0.000 0.301 175 F C 2.602 178.238 175.800 -0.274 0.000 1.077 175 F CA 0.621 58.157 58.000 -0.774 0.000 1.348 175 F CB -1.281 37.473 39.000 -0.411 0.000 1.040 175 F HN 0.040 nan 8.300 nan 0.000 0.509 176 A N -0.106 122.699 122.820 -0.024 0.000 2.076 176 A HA -0.206 4.113 4.320 -0.002 0.000 0.220 176 A C 2.090 179.728 177.584 0.091 0.000 1.160 176 A CA 1.604 53.664 52.037 0.039 0.000 0.653 176 A CB -0.742 18.255 19.000 -0.005 0.000 0.801 176 A HN 0.459 nan 8.150 nan 0.000 0.455 177 E N -0.196 120.065 120.200 0.101 0.000 2.358 177 E HA 0.070 4.419 4.350 -0.002 0.000 0.195 177 E C 1.320 178.145 176.600 0.374 0.000 1.010 177 E CA 0.099 56.641 56.400 0.237 0.000 0.856 177 E CB -0.083 29.819 29.700 0.337 0.000 0.795 177 E HN 0.595 nan 8.360 nan 0.000 0.504 178 G N 0.401 109.490 108.800 0.481 0.000 2.563 178 G HA2 0.163 4.122 3.960 -0.002 0.000 0.283 178 G HA3 0.163 4.122 3.960 -0.002 0.000 0.283 178 G C 0.573 175.683 174.900 0.351 0.000 1.309 178 G CA 0.155 45.600 45.100 0.576 0.000 1.022 178 G HN 0.159 nan 8.290 nan 0.000 0.501 179 T N -3.513 111.222 114.554 0.301 0.000 3.231 179 T HA 0.388 4.737 4.350 -0.002 0.000 0.292 179 T C 0.198 174.951 174.700 0.089 0.000 1.001 179 T CA -0.243 61.952 62.100 0.158 0.000 0.920 179 T CB -0.252 68.683 68.868 0.110 0.000 1.140 179 T HN 0.782 nan 8.240 nan 0.000 0.525 180 K N -0.032 120.416 120.400 0.080 0.000 2.522 180 K HA 0.521 4.840 4.320 -0.002 0.000 0.275 180 K C -1.184 175.327 176.600 -0.147 0.000 1.006 180 K CA -1.109 55.130 56.287 -0.079 0.000 0.890 180 K CB 1.408 33.790 32.500 -0.197 0.000 1.475 180 K HN 0.025 nan 8.250 nan 0.000 0.441 181 Q N 0.910 120.581 119.800 -0.214 0.000 2.332 181 Q HA 0.151 4.490 4.340 -0.002 0.000 0.263 181 Q C -1.460 174.156 176.000 -0.641 0.000 0.979 181 Q CA -0.125 55.487 55.803 -0.317 0.000 0.885 181 Q CB 0.426 28.977 28.738 -0.313 0.000 1.218 181 Q HN 0.510 nan 8.270 nan 0.000 0.405 182 Y N 1.985 121.912 120.300 -0.622 0.000 2.487 182 Y HA 0.427 4.976 4.550 -0.002 0.000 0.337 182 Y C -1.087 174.320 175.900 -0.823 0.000 1.076 182 Y CA -0.573 57.059 58.100 -0.779 0.000 1.115 182 Y CB 1.400 38.958 38.460 -1.504 0.000 1.235 182 Y HN 0.509 nan 8.280 nan 0.000 0.468 183 Y N 1.588 121.870 120.300 -0.031 0.000 2.462 183 Y HA 0.657 5.206 4.550 -0.002 0.000 0.346 183 Y C -0.823 175.178 175.900 0.167 0.000 0.976 183 Y CA -1.103 57.010 58.100 0.022 0.000 1.044 183 Y CB 1.522 40.018 38.460 0.060 0.000 1.230 183 Y HN 0.251 nan 8.280 nan 0.000 0.455 184 L N 2.974 124.377 121.223 0.301 0.000 2.365 184 L HA 0.763 5.102 4.340 -0.002 0.000 0.273 184 L C -0.436 176.590 176.870 0.261 0.000 1.000 184 L CA -0.658 54.418 54.840 0.394 0.000 0.819 184 L CB 2.089 44.436 42.059 0.479 0.000 1.284 184 L HN 0.791 nan 8.230 nan 0.000 0.418 185 S N 1.448 117.350 115.700 0.336 0.000 2.632 185 S HA 0.961 5.430 4.470 -0.002 0.000 0.289 185 S C -0.810 173.988 174.600 0.330 0.000 1.115 185 S CA -0.706 57.623 58.200 0.215 0.000 0.889 185 S CB 2.517 65.817 63.200 0.166 0.000 1.116 185 S HN 0.760 nan 8.310 nan 0.000 0.486 186 A N -0.014 122.918 122.820 0.187 0.000 2.515 186 A HA 0.925 5.244 4.320 -0.002 0.000 0.296 186 A C -0.498 177.204 177.584 0.198 0.000 1.094 186 A CA -0.635 51.553 52.037 0.252 0.000 0.718 186 A CB 1.409 20.524 19.000 0.192 0.000 1.307 186 A HN 1.918 nan 8.150 nan 0.000 0.408 187 A N 2.458 125.413 122.820 0.225 0.000 3.105 187 A HA 0.670 4.989 4.320 -0.002 0.000 0.336 187 A C -2.631 174.971 177.584 0.029 0.000 1.042 187 A CA -1.376 50.786 52.037 0.207 0.000 0.851 187 A CB -0.168 19.030 19.000 0.330 0.000 1.068 187 A HN 0.535 nan 8.150 nan 0.000 0.477 188 P HA 0.145 nan 4.420 nan 0.000 0.274 188 P C -0.376 176.806 177.300 -0.196 0.000 1.246 188 P CA 0.046 63.084 63.100 -0.104 0.000 0.795 188 P CB 0.757 32.402 31.700 -0.092 0.000 1.006 189 Q N -0.248 119.462 119.800 -0.151 0.000 2.318 189 Q HA 0.144 4.483 4.340 -0.002 0.000 0.222 189 Q C 1.566 177.466 176.000 -0.167 0.000 1.003 189 Q CA -0.523 55.152 55.803 -0.213 0.000 0.936 189 Q CB 0.559 29.205 28.738 -0.152 0.000 1.204 189 Q HN 0.574 nan 8.270 nan 0.000 0.524 190 c N -1.971 116.473 118.600 -0.261 0.000 2.432 190 c HA 0.095 4.664 4.570 -0.002 0.000 0.280 190 c C -1.471 172.835 174.090 0.359 0.000 1.353 190 c CA -0.471 55.787 56.329 -0.119 0.000 1.766 190 c CB -1.817 40.487 42.510 -0.343 0.000 1.924 190 c HN 0.495 nan 8.230 nan 0.000 0.509 191 P HA 0.085 nan 4.420 nan 0.000 0.264 191 P C -0.804 176.647 177.300 0.252 0.000 1.193 191 P CA 0.979 64.258 63.100 0.298 0.000 0.763 191 P CB -0.028 31.828 31.700 0.259 0.000 0.810 192 Y N 5.389 125.712 120.300 0.038 0.000 2.364 192 Y HA 0.504 5.053 4.550 -0.002 0.000 0.340 192 Y C -2.031 173.788 175.900 -0.134 0.000 0.975 192 Y CA -2.441 55.531 58.100 -0.213 0.000 1.089 192 Y CB 0.967 39.048 38.460 -0.633 0.000 1.192 192 Y HN 0.365 nan 8.280 nan 0.000 0.454 193 P HA 0.174 nan 4.420 nan 0.000 0.281 193 P C -1.108 175.926 177.300 -0.443 0.000 1.249 193 P CA -0.416 62.055 63.100 -1.049 0.000 0.810 193 P CB 1.143 32.401 31.700 -0.737 0.000 1.008 194 D N 0.907 121.081 120.400 -0.376 0.000 2.350 194 D HA 0.132 4.771 4.640 -0.002 0.000 0.249 194 D C 0.773 177.007 176.300 -0.110 0.000 1.119 194 D CA -0.239 53.688 54.000 -0.121 0.000 0.886 194 D CB 1.484 42.278 40.800 -0.010 0.000 1.195 194 D HN 0.379 nan 8.370 nan 0.000 0.437 195 A N 3.015 125.797 122.820 -0.063 0.000 2.167 195 A HA -0.021 4.298 4.320 -0.002 0.000 0.214 195 A C 1.861 179.433 177.584 -0.020 0.000 1.151 195 A CA 0.691 52.702 52.037 -0.044 0.000 0.735 195 A CB 0.233 19.215 19.000 -0.031 0.000 0.802 195 A HN 0.504 nan 8.150 nan 0.000 0.467 196 S N -1.380 114.308 115.700 -0.021 0.000 2.641 196 S HA 0.060 4.528 4.470 -0.002 0.000 0.239 196 S C 1.341 175.929 174.600 -0.020 0.000 1.081 196 S CA 0.862 59.061 58.200 -0.001 0.000 0.904 196 S CB 0.402 63.595 63.200 -0.012 0.000 0.803 196 S HN 0.811 nan 8.310 nan 0.000 0.510 197 V N -0.162 119.729 119.914 -0.039 0.000 3.276 197 V HA 0.544 4.663 4.120 -0.002 0.000 0.319 197 V C 1.597 177.670 176.094 -0.034 0.000 1.427 197 V CA 0.392 62.667 62.300 -0.042 0.000 1.102 197 V CB -0.303 31.505 31.823 -0.025 0.000 1.020 197 V HN 0.321 nan 8.190 nan 0.000 0.456 198 G N 1.216 109.975 108.800 -0.069 0.000 2.421 198 G HA2 -0.313 3.645 3.960 -0.002 0.000 0.216 198 G HA3 -0.313 3.645 3.960 -0.002 0.000 0.216 198 G C 1.086 175.949 174.900 -0.062 0.000 1.171 198 G CA 1.386 46.403 45.100 -0.138 0.000 0.775 198 G HN 0.590 nan 8.290 nan 0.000 0.543 199 D N -0.254 120.135 120.400 -0.018 0.000 2.117 199 D HA -0.109 4.530 4.640 -0.002 0.000 0.197 199 D C 2.346 178.664 176.300 0.030 0.000 0.987 199 D CA 0.833 54.842 54.000 0.014 0.000 0.829 199 D CB -0.208 40.611 40.800 0.032 0.000 0.961 199 D HN 0.168 nan 8.370 nan 0.000 0.460 200 L N 0.191 121.431 121.223 0.028 0.000 2.012 200 L HA -0.093 4.246 4.340 -0.002 0.000 0.210 200 L C 2.041 178.944 176.870 0.054 0.000 1.073 200 L CA 1.628 56.474 54.840 0.010 0.000 0.748 200 L CB -0.609 41.421 42.059 -0.049 0.000 0.891 200 L HN 0.189 nan 8.230 nan 0.000 0.431 201 L N -0.811 120.457 121.223 0.076 0.000 2.201 201 L HA -0.165 4.174 4.340 -0.002 0.000 0.212 201 L C 2.309 179.367 176.870 0.313 0.000 1.105 201 L CA 1.230 56.180 54.840 0.184 0.000 0.775 201 L CB -0.392 41.696 42.059 0.047 0.000 0.913 201 L HN 0.370 nan 8.230 nan 0.000 0.440 202 E N -0.610 119.713 120.200 0.204 0.000 2.385 202 E HA -0.049 4.300 4.350 -0.002 0.000 0.194 202 E C 0.914 177.588 176.600 0.123 0.000 1.013 202 E CA 0.544 57.074 56.400 0.216 0.000 0.866 202 E CB 0.224 30.009 29.700 0.140 0.000 0.832 202 E HN 0.522 nan 8.360 nan 0.000 0.500 203 N N -0.763 117.988 118.700 0.085 0.000 2.143 203 N HA 0.201 4.940 4.740 -0.002 0.000 0.222 203 N C -0.696 174.830 175.510 0.025 0.000 1.264 203 N CA -0.072 53.003 53.050 0.042 0.000 0.897 203 N CB 1.664 40.164 38.487 0.022 0.000 1.092 203 N HN -0.030 nan 8.380 nan 0.000 0.516 204 A N 0.104 122.948 122.820 0.040 0.000 2.386 204 A HA 0.468 4.786 4.320 -0.002 0.000 0.308 204 A C -1.460 176.156 177.584 0.053 0.000 1.128 204 A CA -0.543 51.508 52.037 0.025 0.000 0.789 204 A CB 1.025 20.024 19.000 -0.002 0.000 1.325 204 A HN 0.063 nan 8.150 nan 0.000 0.437 205 D N 1.388 121.813 120.400 0.041 0.000 2.352 205 D HA 0.352 4.991 4.640 -0.002 0.000 0.245 205 D C -0.568 175.778 176.300 0.077 0.000 1.224 205 D CA 0.159 54.189 54.000 0.050 0.000 0.879 205 D CB 0.019 40.839 40.800 0.032 0.000 1.057 205 D HN 0.200 nan 8.370 nan 0.000 0.491 206 I N 3.722 124.345 120.570 0.088 0.000 2.474 206 I HA 0.159 4.328 4.170 -0.002 0.000 0.294 206 I C 1.161 177.287 176.117 0.015 0.000 1.005 206 I CA -0.576 60.782 61.300 0.096 0.000 1.113 206 I CB 1.871 39.962 38.000 0.151 0.000 1.289 206 I HN 0.396 nan 8.210 nan 0.000 0.436 207 D N 4.588 124.915 120.400 -0.121 0.000 2.137 207 D HA 0.009 4.648 4.640 -0.002 0.000 0.202 207 D C -0.335 175.725 176.300 -0.400 0.000 0.970 207 D CA 1.772 55.521 54.000 -0.418 0.000 0.837 207 D CB 0.366 40.641 40.800 -0.875 0.000 0.981 207 D HN 0.247 nan 8.370 nan 0.000 0.475 208 F N -0.133 119.822 119.950 0.009 0.000 2.569 208 F HA 0.534 5.060 4.527 -0.002 0.000 0.312 208 F C -0.222 175.351 175.800 -0.378 0.000 1.109 208 F CA -1.662 56.217 58.000 -0.201 0.000 0.919 208 F CB 1.826 40.420 39.000 -0.677 0.000 1.211 208 F HN -0.281 nan 8.300 nan 0.000 0.446 209 A N 2.760 125.572 122.820 -0.014 0.000 2.273 209 A HA 0.748 5.066 4.320 -0.002 0.000 0.315 209 A C -1.517 176.019 177.584 -0.080 0.000 1.256 209 A CA -0.412 51.567 52.037 -0.097 0.000 0.851 209 A CB -0.158 18.869 19.000 0.044 0.000 1.172 209 A HN 0.492 nan 8.150 nan 0.000 0.508 210 F N 3.325 123.346 119.950 0.117 0.000 2.351 210 F HA 0.370 4.896 4.527 -0.002 0.000 0.362 210 F C 0.160 175.969 175.800 0.016 0.000 1.131 210 F CA -0.925 57.148 58.000 0.122 0.000 1.187 210 F CB 0.314 39.396 39.000 0.137 0.000 1.434 210 F HN 0.358 nan 8.300 nan 0.000 0.553 211 I N 2.507 123.124 120.570 0.077 0.000 2.352 211 I HA 0.134 4.303 4.170 -0.002 0.000 0.290 211 I C 0.451 176.376 176.117 -0.321 0.000 1.036 211 I CA -0.446 60.608 61.300 -0.409 0.000 1.336 211 I CB 0.961 38.376 38.000 -0.975 0.000 1.407 211 I HN 0.487 nan 8.210 nan 0.000 0.497 212 Q N 6.461 126.036 119.800 -0.375 0.000 2.348 212 Q HA 0.144 4.483 4.340 -0.002 0.000 0.251 212 Q C -0.894 174.859 176.000 -0.412 0.000 1.113 212 Q CA -0.174 55.435 55.803 -0.322 0.000 0.902 212 Q CB 0.264 28.709 28.738 -0.490 0.000 1.333 212 Q HN 0.563 nan 8.270 nan 0.000 0.457 213 F N 5.913 125.932 119.950 0.114 0.000 2.894 213 F HA 0.218 4.744 4.527 -0.002 0.000 0.310 213 F C -0.774 175.174 175.800 0.247 0.000 1.204 213 F CA -0.420 57.696 58.000 0.192 0.000 1.290 213 F CB -0.189 39.010 39.000 0.332 0.000 1.317 213 F HN 0.449 nan 8.300 nan 0.000 0.545 214 Y N -3.550 116.853 120.300 0.172 0.000 2.689 214 Y HA 0.414 4.962 4.550 -0.002 0.000 0.333 214 Y C 0.178 176.123 175.900 0.074 0.000 1.208 214 Y CA -2.505 55.671 58.100 0.127 0.000 1.055 214 Y CB 0.400 38.940 38.460 0.132 0.000 1.304 214 Y HN -0.048 nan 8.280 nan 0.000 0.455 215 N N 0.722 119.543 118.700 0.202 0.000 2.725 215 N HA -0.222 4.517 4.740 -0.002 0.000 0.249 215 N C -1.403 174.125 175.510 0.030 0.000 1.103 215 N CA 1.316 54.420 53.050 0.091 0.000 0.707 215 N CB -1.199 37.312 38.487 0.040 0.000 1.043 215 N HN 0.805 nan 8.380 nan 0.000 0.553 216 N N -1.292 117.445 118.700 0.062 0.000 2.710 216 N HA 0.098 4.837 4.740 -0.002 0.000 0.257 216 N C 0.811 176.383 175.510 0.104 0.000 1.327 216 N CA -0.470 52.625 53.050 0.075 0.000 0.861 216 N CB 0.537 39.022 38.487 -0.005 0.000 1.532 216 N HN 0.073 nan 8.380 nan 0.000 0.499 217 Y N -0.283 120.087 120.300 0.117 0.000 2.333 217 Y HA -0.030 4.519 4.550 -0.002 0.000 0.290 217 Y C 1.696 177.709 175.900 0.188 0.000 1.144 217 Y CA 1.021 59.199 58.100 0.131 0.000 1.228 217 Y CB -0.652 37.872 38.460 0.106 0.000 0.985 217 Y HN 0.480 nan 8.280 nan 0.000 0.542 218 c N 1.201 119.362 118.600 -0.733 0.000 2.614 218 c HA 0.474 5.043 4.570 -0.002 0.000 0.299 218 c C 1.323 175.539 174.090 0.210 0.000 1.293 218 c CA -1.058 55.009 56.329 -0.437 0.000 1.713 218 c CB -2.411 39.752 42.510 -0.580 0.000 1.890 218 c HN 0.568 nan 8.230 nan 0.000 0.602 219 S N 0.836 116.650 115.700 0.191 0.000 2.580 219 S HA 0.211 4.680 4.470 -0.002 0.000 0.261 219 S C 1.169 175.887 174.600 0.196 0.000 1.366 219 S CA 0.096 58.468 58.200 0.288 0.000 0.996 219 S CB 0.571 63.890 63.200 0.198 0.000 0.902 219 S HN 0.297 nan 8.310 nan 0.000 0.566 220 V N 1.674 121.559 119.914 -0.048 0.000 2.282 220 V HA -0.184 3.935 4.120 -0.002 0.000 0.249 220 V C 2.852 178.824 176.094 -0.204 0.000 1.057 220 V CA 2.446 64.446 62.300 -0.500 0.000 1.032 220 V CB -1.510 29.958 31.823 -0.592 0.000 0.645 220 V HN 1.086 nan 8.190 nan 0.000 0.447 221 S N -0.515 115.144 115.700 -0.069 0.000 2.558 221 S HA 0.193 4.662 4.470 -0.002 0.000 0.217 221 S C 1.226 175.858 174.600 0.053 0.000 0.975 221 S CA 0.467 58.658 58.200 -0.015 0.000 0.912 221 S CB 0.026 63.219 63.200 -0.013 0.000 0.776 221 S HN 0.551 nan 8.310 nan 0.000 0.526 222 G N 0.741 109.598 108.800 0.095 0.000 2.928 222 G HA2 0.405 4.364 3.960 -0.002 0.000 0.163 222 G HA3 0.405 4.364 3.960 -0.002 0.000 0.163 222 G C -0.630 174.377 174.900 0.178 0.000 1.573 222 G CA -0.585 44.599 45.100 0.140 0.000 1.084 222 G HN 0.310 nan 8.290 nan 0.000 0.569 223 Q N 0.288 120.218 119.800 0.217 0.000 3.006 223 Q HA 0.318 4.656 4.340 -0.002 0.000 0.260 223 Q C -0.666 175.488 176.000 0.256 0.000 1.356 223 Q CA -0.602 55.351 55.803 0.251 0.000 1.070 223 Q CB -0.097 28.853 28.738 0.353 0.000 1.507 223 Q HN 0.300 nan 8.270 nan 0.000 0.568 224 F N 2.672 122.681 119.950 0.099 0.000 2.593 224 F HA -0.019 4.507 4.527 -0.002 0.000 0.393 224 F C 0.655 176.570 175.800 0.193 0.000 1.037 224 F CA -0.110 57.960 58.000 0.118 0.000 1.195 224 F CB 0.389 39.411 39.000 0.035 0.000 1.034 224 F HN 0.443 nan 8.300 nan 0.000 0.552 225 N N 6.648 125.401 118.700 0.089 0.000 2.389 225 N HA -0.080 4.659 4.740 -0.002 0.000 0.260 225 N C 1.442 177.030 175.510 0.131 0.000 1.191 225 N CA -0.426 52.688 53.050 0.107 0.000 0.885 225 N CB -0.985 37.632 38.487 0.217 0.000 1.162 225 N HN 0.860 nan 8.380 nan 0.000 0.512 226 W N 1.691 122.637 121.300 -0.589 0.000 2.325 226 W HA -0.206 4.453 4.660 -0.002 0.000 0.299 226 W C -0.090 176.409 176.519 -0.034 0.000 1.215 226 W CA 1.530 58.672 57.345 -0.339 0.000 1.244 226 W CB 0.040 28.995 29.460 -0.842 0.000 1.140 226 W HN 0.136 nan 8.180 nan 0.000 0.523 227 D N -0.405 120.026 120.400 0.051 0.000 2.178 227 D HA -0.153 4.485 4.640 -0.002 0.000 0.201 227 D C 2.160 178.416 176.300 -0.073 0.000 0.980 227 D CA 2.159 56.176 54.000 0.029 0.000 0.842 227 D CB -0.655 40.167 40.800 0.037 0.000 0.948 227 D HN 0.087 nan 8.370 nan 0.000 0.472 228 T N -0.501 113.985 114.554 -0.114 0.000 2.737 228 T HA -0.157 4.192 4.350 -0.002 0.000 0.265 228 T C 1.665 176.096 174.700 -0.448 0.000 1.038 228 T CA 0.953 62.868 62.100 -0.308 0.000 1.144 228 T CB -0.442 68.205 68.868 -0.368 0.000 0.866 228 T HN 0.311 nan 8.240 nan 0.000 0.434 229 W N 0.839 121.993 121.300 -0.242 0.000 2.363 229 W HA 0.055 4.713 4.660 -0.002 0.000 0.296 229 W C 2.093 178.485 176.519 -0.213 0.000 1.212 229 W CA -0.098 57.113 57.345 -0.224 0.000 1.260 229 W CB -0.678 28.607 29.460 -0.292 0.000 1.131 229 W HN 0.145 nan 8.180 nan 0.000 0.530 230 L N 0.214 121.345 121.223 -0.153 0.000 2.046 230 L HA -0.175 4.164 4.340 -0.002 0.000 0.208 230 L C 2.286 179.123 176.870 -0.055 0.000 1.077 230 L CA 2.189 56.979 54.840 -0.083 0.000 0.747 230 L CB -1.287 40.760 42.059 -0.020 0.000 0.896 230 L HN -0.138 nan 8.230 nan 0.000 0.432 231 T N -1.392 113.101 114.554 -0.101 0.000 2.720 231 T HA -0.282 4.067 4.350 -0.002 0.000 0.268 231 T C 1.655 176.267 174.700 -0.146 0.000 1.037 231 T CA 1.902 63.927 62.100 -0.125 0.000 1.144 231 T CB -0.613 68.158 68.868 -0.163 0.000 0.864 231 T HN 0.545 nan 8.240 nan 0.000 0.444 232 Y N 2.331 122.458 120.300 -0.288 0.000 2.128 232 Y HA -0.127 4.422 4.550 -0.002 0.000 0.284 232 Y C 2.493 178.368 175.900 -0.042 0.000 1.154 232 Y CA 1.101 59.070 58.100 -0.218 0.000 1.149 232 Y CB -0.864 37.414 38.460 -0.304 0.000 0.976 232 Y HN 0.161 nan 8.280 nan 0.000 0.505 233 A N 0.253 122.881 122.820 -0.320 0.000 1.933 233 A HA -0.212 4.107 4.320 -0.002 0.000 0.218 233 A C 2.116 179.550 177.584 -0.251 0.000 1.175 233 A CA 1.925 53.757 52.037 -0.342 0.000 0.628 233 A CB -0.662 18.325 19.000 -0.022 0.000 0.814 233 A HN 0.718 nan 8.150 nan 0.000 0.444 234 Q N -1.445 118.260 119.800 -0.158 0.000 2.331 234 Q HA -0.031 4.308 4.340 -0.002 0.000 0.203 234 Q C 1.731 177.667 176.000 -0.106 0.000 0.944 234 Q CA 1.517 57.264 55.803 -0.094 0.000 0.892 234 Q CB 0.151 28.860 28.738 -0.049 0.000 0.983 234 Q HN 0.858 nan 8.270 nan 0.000 0.482 235 T N -5.207 109.261 114.554 -0.144 0.000 2.993 235 T HA 0.201 4.550 4.350 -0.002 0.000 0.260 235 T C 1.394 176.028 174.700 -0.110 0.000 0.939 235 T CA -0.038 61.999 62.100 -0.105 0.000 0.886 235 T CB 0.265 69.086 68.868 -0.078 0.000 1.209 235 T HN -0.024 nan 8.240 nan 0.000 0.518 236 V N 1.010 120.814 119.914 -0.183 0.000 2.911 236 V HA 0.351 4.470 4.120 -0.002 0.000 0.237 236 V C 1.350 177.347 176.094 -0.161 0.000 1.156 236 V CA 0.432 62.665 62.300 -0.111 0.000 1.180 236 V CB 0.301 32.157 31.823 0.054 0.000 0.932 236 V HN 0.507 nan 8.190 nan 0.000 0.483 237 S N 1.724 117.138 115.700 -0.476 0.000 2.596 237 S HA 0.028 4.497 4.470 -0.002 0.000 0.298 237 S C -1.180 173.351 174.600 -0.114 0.000 1.255 237 S CA -0.750 57.249 58.200 -0.335 0.000 1.083 237 S CB 0.876 63.749 63.200 -0.545 0.000 0.837 237 S HN 0.146 nan 8.310 nan 0.000 0.499 238 P HA -0.114 nan 4.420 nan 0.000 0.216 238 P C 0.119 177.412 177.300 -0.012 0.000 1.153 238 P CA 0.958 64.054 63.100 -0.006 0.000 0.858 238 P CB 0.003 31.715 31.700 0.019 0.000 0.789 239 N N -0.260 118.440 118.700 -0.001 0.000 2.402 239 N HA 0.018 4.757 4.740 -0.002 0.000 0.252 239 N C 0.756 176.252 175.510 -0.023 0.000 1.118 239 N CA 0.135 53.185 53.050 0.000 0.000 0.945 239 N CB 0.209 38.709 38.487 0.022 0.000 1.147 239 N HN -0.316 nan 8.380 nan 0.000 0.495 240 K N 1.946 122.331 120.400 -0.025 0.000 2.280 240 K HA -0.022 4.297 4.320 -0.002 0.000 0.202 240 K C 0.691 177.290 176.600 -0.002 0.000 1.047 240 K CA 0.673 56.940 56.287 -0.033 0.000 0.942 240 K CB -0.039 32.447 32.500 -0.023 0.000 0.739 240 K HN 0.484 nan 8.250 nan 0.000 0.457 241 N N 0.458 119.170 118.700 0.021 0.000 2.276 241 N HA 0.062 4.801 4.740 -0.002 0.000 0.212 241 N C -0.333 175.224 175.510 0.079 0.000 1.127 241 N CA -0.158 52.923 53.050 0.052 0.000 0.834 241 N CB -0.047 38.473 38.487 0.055 0.000 1.014 241 N HN 0.150 nan 8.380 nan 0.000 0.491 242 I N 0.784 121.397 120.570 0.072 0.000 2.815 242 I HA -0.068 4.100 4.170 -0.002 0.000 0.291 242 I C -0.281 175.948 176.117 0.188 0.000 1.209 242 I CA 0.118 61.491 61.300 0.122 0.000 1.431 242 I CB 0.422 38.505 38.000 0.139 0.000 1.351 242 I HN -0.070 nan 8.210 nan 0.000 0.585 243 K N 8.569 129.141 120.400 0.288 0.000 2.240 243 K HA 0.446 4.764 4.320 -0.002 0.000 0.271 243 K C -0.907 175.924 176.600 0.385 0.000 1.018 243 K CA -0.476 56.005 56.287 0.325 0.000 0.874 243 K CB 1.452 34.214 32.500 0.436 0.000 1.098 243 K HN 0.555 nan 8.250 nan 0.000 0.458 244 L N 3.607 124.995 121.223 0.275 0.000 2.312 244 L HA 0.452 4.791 4.340 -0.002 0.000 0.281 244 L C -0.287 176.817 176.870 0.389 0.000 1.070 244 L CA -0.655 54.374 54.840 0.315 0.000 0.805 244 L CB 0.250 42.357 42.059 0.079 0.000 1.174 244 L HN 0.316 nan 8.230 nan 0.000 0.434 245 F N 2.581 122.755 119.950 0.373 0.000 2.495 245 F HA 0.365 4.891 4.527 -0.002 0.000 0.327 245 F C -0.021 176.188 175.800 0.681 0.000 1.103 245 F CA -0.807 57.468 58.000 0.459 0.000 0.949 245 F CB 1.809 41.084 39.000 0.460 0.000 1.142 245 F HN 0.209 nan 8.300 nan 0.000 0.457 246 L N 3.545 125.271 121.223 0.838 0.000 2.407 246 L HA 0.511 4.850 4.340 -0.002 0.000 0.282 246 L C 0.293 177.560 176.870 0.662 0.000 1.110 246 L CA 0.171 55.492 54.840 0.801 0.000 0.863 246 L CB -0.314 42.003 42.059 0.430 0.000 1.207 246 L HN 0.635 nan 8.230 nan 0.000 0.454 247 G N 6.614 115.849 108.800 0.723 0.000 2.325 247 G HA2 0.554 4.513 3.960 -0.002 0.000 0.298 247 G HA3 0.554 4.513 3.960 -0.002 0.000 0.298 247 G C -0.882 174.379 174.900 0.602 0.000 1.134 247 G CA -0.492 44.939 45.100 0.552 0.000 0.876 247 G HN 0.593 nan 8.290 nan 0.000 0.452 248 L N 3.002 124.511 121.223 0.477 0.000 2.350 248 L HA 0.471 4.810 4.340 -0.002 0.000 0.260 248 L C -2.377 174.539 176.870 0.076 0.000 1.015 248 L CA -2.472 52.560 54.840 0.320 0.000 0.821 248 L CB 3.083 45.297 42.059 0.257 0.000 1.370 248 L HN 0.293 nan 8.230 nan 0.000 0.416 249 P HA 0.103 nan 4.420 nan 0.000 0.275 249 P C 0.428 177.778 177.300 0.083 0.000 1.228 249 P CA -0.185 62.774 63.100 -0.235 0.000 0.786 249 P CB 0.844 32.314 31.700 -0.384 0.000 0.927 250 G N 0.692 109.527 108.800 0.060 0.000 2.712 250 G HA2 0.144 4.103 3.960 -0.002 0.000 0.212 250 G HA3 0.144 4.103 3.960 -0.002 0.000 0.212 250 G C 0.212 175.006 174.900 -0.176 0.000 1.142 250 G CA 0.508 45.665 45.100 0.095 0.000 0.789 250 G HN 0.702 nan 8.290 nan 0.000 0.535 251 S N -2.882 112.574 115.700 -0.407 0.000 2.636 251 S HA 0.598 5.067 4.470 -0.002 0.000 0.268 251 S C 0.899 174.807 174.600 -1.152 0.000 1.159 251 S CA 0.351 57.985 58.200 -0.943 0.000 0.815 251 S CB 0.961 63.863 63.200 -0.498 0.000 1.130 251 S HN 0.600 nan 8.310 nan 0.000 0.471 252 A N 1.210 123.242 122.820 -1.314 0.000 2.019 252 A HA 0.089 4.408 4.320 -0.002 0.000 0.219 252 A C 2.004 179.415 177.584 -0.288 0.000 1.164 252 A CA 1.969 53.602 52.037 -0.675 0.000 0.644 252 A CB -1.165 17.598 19.000 -0.397 0.000 0.805 252 A HN 1.652 nan 8.150 nan 0.000 0.449 253 S N -1.407 114.135 115.700 -0.263 0.000 2.556 253 S HA 0.493 4.962 4.470 -0.002 0.000 0.216 253 S C 1.507 176.068 174.600 -0.066 0.000 0.970 253 S CA 0.550 58.676 58.200 -0.123 0.000 0.912 253 S CB 0.168 63.306 63.200 -0.103 0.000 0.790 253 S HN 0.684 nan 8.310 nan 0.000 0.504 254 A N 0.890 123.655 122.820 -0.092 0.000 2.123 254 A HA 0.753 5.072 4.320 -0.002 0.000 0.214 254 A C 1.048 178.706 177.584 0.123 0.000 1.152 254 A CA 0.668 52.727 52.037 0.036 0.000 0.728 254 A CB -0.288 18.714 19.000 0.003 0.000 0.814 254 A HN 1.034 nan 8.150 nan 0.000 0.464 255 A N -3.148 119.692 122.820 0.033 0.000 2.599 255 A HA 0.555 4.874 4.320 -0.002 0.000 0.290 255 A C 1.029 178.658 177.584 0.075 0.000 1.101 255 A CA 0.111 52.201 52.037 0.088 0.000 0.674 255 A CB -0.275 18.797 19.000 0.121 0.000 1.277 255 A HN 0.683 nan 8.150 nan 0.000 0.419 256 G N 0.127 108.989 108.800 0.103 0.000 2.440 256 G HA2 0.246 4.205 3.960 -0.002 0.000 0.218 256 G HA3 0.246 4.205 3.960 -0.002 0.000 0.218 256 G C 0.780 175.733 174.900 0.088 0.000 1.154 256 G CA 1.929 47.078 45.100 0.081 0.000 0.767 256 G HN 2.009 nan 8.290 nan 0.000 0.552 257 S N -3.828 111.949 115.700 0.129 0.000 2.638 257 S HA 0.587 5.056 4.470 -0.002 0.000 0.274 257 S C 0.468 175.174 174.600 0.176 0.000 1.157 257 S CA 0.285 58.566 58.200 0.133 0.000 0.826 257 S CB 1.648 64.924 63.200 0.127 0.000 1.139 257 S HN 1.665 nan 8.310 nan 0.000 0.474 258 G N -0.290 108.601 108.800 0.153 0.000 2.179 258 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.220 258 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.220 258 G C -0.202 174.753 174.900 0.092 0.000 0.990 258 G CA 0.047 45.249 45.100 0.170 0.000 0.646 258 G HN 1.449 nan 8.290 nan 0.000 0.517 259 Y N 1.988 122.252 120.300 -0.060 0.000 2.526 259 Y HA 0.526 5.075 4.550 -0.002 0.000 0.330 259 Y C 0.516 176.379 175.900 -0.062 0.000 1.156 259 Y CA -0.482 57.553 58.100 -0.108 0.000 1.419 259 Y CB 0.254 38.621 38.460 -0.155 0.000 1.250 259 Y HN 0.209 nan 8.280 nan 0.000 0.540 260 I N 6.755 126.860 120.570 -0.774 0.000 2.359 260 I HA 0.139 4.307 4.170 -0.002 0.000 0.284 260 I C 0.558 176.187 176.117 -0.813 0.000 1.018 260 I CA -0.182 60.764 61.300 -0.589 0.000 1.173 260 I CB 1.271 39.127 38.000 -0.239 0.000 1.326 260 I HN 0.776 nan 8.210 nan 0.000 0.462 261 S N 1.677 116.976 115.700 -0.668 0.000 2.517 261 S HA 0.038 4.506 4.470 -0.002 0.000 0.214 261 S C 0.563 175.091 174.600 -0.119 0.000 0.991 261 S CA -0.277 57.712 58.200 -0.352 0.000 0.906 261 S CB -0.021 63.097 63.200 -0.136 0.000 0.789 261 S HN 0.619 nan 8.310 nan 0.000 0.513 262 D N 3.399 123.720 120.400 -0.131 0.000 2.374 262 D HA 0.175 4.813 4.640 -0.002 0.000 0.240 262 D C 1.403 177.660 176.300 -0.071 0.000 1.229 262 D CA 0.310 54.262 54.000 -0.080 0.000 0.895 262 D CB 1.344 42.094 40.800 -0.085 0.000 1.046 262 D HN 0.321 nan 8.370 nan 0.000 0.498 263 T N 0.038 114.564 114.554 -0.046 0.000 2.915 263 T HA -0.178 4.170 4.350 -0.002 0.000 0.269 263 T C 1.852 176.513 174.700 -0.065 0.000 1.071 263 T CA 1.242 63.312 62.100 -0.050 0.000 1.132 263 T CB -0.225 68.623 68.868 -0.033 0.000 0.878 263 T HN 0.299 nan 8.240 nan 0.000 0.479 264 S N 1.583 117.246 115.700 -0.060 0.000 2.387 264 S HA 0.016 4.485 4.470 -0.002 0.000 0.226 264 S C 1.960 176.511 174.600 -0.082 0.000 1.026 264 S CA 0.713 58.875 58.200 -0.064 0.000 0.972 264 S CB -0.749 62.420 63.200 -0.051 0.000 0.814 264 S HN 0.350 nan 8.310 nan 0.000 0.477 265 L N 1.502 122.671 121.223 -0.091 0.000 2.056 265 L HA 0.212 4.551 4.340 -0.002 0.000 0.207 265 L C 2.273 179.056 176.870 -0.145 0.000 1.078 265 L CA 1.412 56.182 54.840 -0.116 0.000 0.749 265 L CB -0.771 41.216 42.059 -0.120 0.000 0.901 265 L HN 0.337 nan 8.230 nan 0.000 0.433 266 L N -0.580 120.563 121.223 -0.133 0.000 2.012 266 L HA -0.252 4.087 4.340 -0.002 0.000 0.210 266 L C 2.600 179.381 176.870 -0.148 0.000 1.073 266 L CA 1.826 56.580 54.840 -0.144 0.000 0.748 266 L CB -0.644 41.341 42.059 -0.123 0.000 0.891 266 L HN 0.394 nan 8.230 nan 0.000 0.431 267 E N -0.087 120.039 120.200 -0.123 0.000 2.077 267 E HA -0.223 4.126 4.350 -0.002 0.000 0.193 267 E C 2.300 178.820 176.600 -0.133 0.000 0.989 267 E CA 1.600 57.930 56.400 -0.117 0.000 0.800 267 E CB 0.085 29.732 29.700 -0.090 0.000 0.746 267 E HN 0.547 nan 8.360 nan 0.000 0.452 268 S N -0.563 115.060 115.700 -0.128 0.000 2.387 268 S HA -0.106 4.363 4.470 -0.002 0.000 0.226 268 S C 2.083 176.584 174.600 -0.166 0.000 1.026 268 S CA 1.388 59.512 58.200 -0.127 0.000 0.972 268 S CB -0.505 62.636 63.200 -0.099 0.000 0.814 268 S HN 0.140 nan 8.310 nan 0.000 0.477 269 T N 3.151 117.583 114.554 -0.203 0.000 2.652 269 T HA 0.040 4.389 4.350 -0.002 0.000 0.267 269 T C 1.753 176.249 174.700 -0.341 0.000 1.039 269 T CA 1.708 63.646 62.100 -0.269 0.000 1.153 269 T CB -0.585 68.072 68.868 -0.352 0.000 0.863 269 T HN 0.388 nan 8.240 nan 0.000 0.428 270 I N 1.419 121.793 120.570 -0.326 0.000 2.208 270 I HA -0.218 3.951 4.170 -0.002 0.000 0.245 270 I C 2.909 178.778 176.117 -0.413 0.000 1.097 270 I CA 1.174 62.227 61.300 -0.411 0.000 1.363 270 I CB -0.501 37.347 38.000 -0.253 0.000 1.051 270 I HN 0.204 nan 8.210 nan 0.000 0.413 271 A N 0.504 123.163 122.820 -0.269 0.000 1.908 271 A HA -0.255 4.064 4.320 -0.002 0.000 0.218 271 A C 1.946 179.391 177.584 -0.231 0.000 1.181 271 A CA 2.210 54.118 52.037 -0.214 0.000 0.627 271 A CB -0.613 18.301 19.000 -0.142 0.000 0.818 271 A HN 0.354 nan 8.150 nan 0.000 0.445 272 D N 0.101 120.357 120.400 -0.240 0.000 2.084 272 D HA -0.146 4.493 4.640 -0.002 0.000 0.194 272 D C 1.938 178.051 176.300 -0.310 0.000 0.990 272 D CA 1.845 55.718 54.000 -0.210 0.000 0.826 272 D CB -0.413 40.296 40.800 -0.152 0.000 0.971 272 D HN 0.723 nan 8.370 nan 0.000 0.453 273 I N -2.122 118.114 120.570 -0.557 0.000 3.030 273 I HA 0.203 4.372 4.170 -0.002 0.000 0.270 273 I C 1.876 177.539 176.117 -0.756 0.000 1.211 273 I CA 0.451 61.258 61.300 -0.820 0.000 1.479 273 I CB -0.086 36.936 38.000 -1.631 0.000 1.105 273 I HN -0.183 nan 8.210 nan 0.000 0.447 274 A N 1.810 124.143 122.820 -0.811 0.000 2.239 274 A HA -0.043 4.276 4.320 -0.002 0.000 0.209 274 A C 2.277 179.780 177.584 -0.135 0.000 1.171 274 A CA 1.092 52.793 52.037 -0.560 0.000 0.768 274 A CB -0.785 17.961 19.000 -0.424 0.000 0.790 274 A HN 0.658 nan 8.150 nan 0.000 0.478 275 S N -0.160 115.466 115.700 -0.123 0.000 2.607 275 S HA 0.133 4.602 4.470 -0.002 0.000 0.224 275 S C 0.733 175.359 174.600 0.043 0.000 0.969 275 S CA 0.395 58.577 58.200 -0.030 0.000 0.927 275 S CB -0.693 62.482 63.200 -0.041 0.000 0.772 275 S HN 0.869 nan 8.310 nan 0.000 0.533 276 S N 0.453 116.215 115.700 0.103 0.000 2.599 276 S HA 0.554 5.023 4.470 -0.002 0.000 0.294 276 S C 0.758 175.466 174.600 0.180 0.000 1.094 276 S CA -0.071 58.216 58.200 0.146 0.000 0.931 276 S CB 1.545 64.858 63.200 0.189 0.000 1.093 276 S HN 0.349 nan 8.310 nan 0.000 0.488 277 S N 1.121 116.907 115.700 0.143 0.000 2.515 277 S HA -0.024 4.445 4.470 -0.002 0.000 0.231 277 S C 1.310 176.007 174.600 0.162 0.000 0.987 277 S CA 0.872 59.152 58.200 0.134 0.000 0.936 277 S CB -0.724 62.533 63.200 0.095 0.000 0.766 277 S HN 0.620 nan 8.310 nan 0.000 0.528 278 S N 0.749 116.572 115.700 0.206 0.000 2.527 278 S HA 0.286 4.755 4.470 -0.002 0.000 0.222 278 S C 0.130 174.924 174.600 0.322 0.000 0.985 278 S CA -0.362 57.975 58.200 0.229 0.000 0.921 278 S CB -0.354 62.972 63.200 0.211 0.000 0.772 278 S HN 0.654 nan 8.310 nan 0.000 0.529 279 F N 2.391 122.466 119.950 0.208 0.000 2.467 279 F HA 0.535 5.061 4.527 -0.002 0.000 0.362 279 F C 1.124 176.910 175.800 -0.024 0.000 1.090 279 F CA -0.902 57.213 58.000 0.193 0.000 1.202 279 F CB 0.678 39.756 39.000 0.130 0.000 1.113 279 F HN 0.017 nan 8.300 nan 0.000 0.541 280 G N 2.811 111.055 108.800 -0.926 0.000 2.762 280 G HA2 0.465 4.424 3.960 -0.002 0.000 0.209 280 G HA3 0.465 4.424 3.960 -0.002 0.000 0.209 280 G C 0.500 174.372 174.900 -1.713 0.000 1.134 280 G CA 0.372 44.734 45.100 -1.231 0.000 0.781 280 G HN 1.340 nan 8.290 nan 0.000 0.528 281 G N -0.589 106.911 108.800 -2.167 0.000 2.250 281 G HA2 0.113 4.072 3.960 -0.002 0.000 0.252 281 G HA3 0.113 4.072 3.960 -0.002 0.000 0.252 281 G C -1.521 173.168 174.900 -0.351 0.000 1.325 281 G CA -0.628 43.797 45.100 -1.125 0.000 1.091 281 G HN 0.354 nan 8.290 nan 0.000 0.476 282 I N 1.202 121.851 120.570 0.131 0.000 2.569 282 I HA 0.678 4.847 4.170 -0.002 0.000 0.296 282 I C 0.408 176.737 176.117 0.352 0.000 1.028 282 I CA -0.825 60.651 61.300 0.293 0.000 1.082 282 I CB 2.078 40.166 38.000 0.147 0.000 1.264 282 I HN 0.989 nan 8.210 nan 0.000 0.429 283 A N 7.080 130.114 122.820 0.357 0.000 2.350 283 A HA 0.931 5.250 4.320 -0.002 0.000 0.324 283 A C -1.133 176.574 177.584 0.204 0.000 1.118 283 A CA -0.475 51.651 52.037 0.148 0.000 0.783 283 A CB 1.153 20.221 19.000 0.112 0.000 1.236 283 A HN 0.651 nan 8.150 nan 0.000 0.457 284 L N 1.750 123.060 121.223 0.145 0.000 2.410 284 L HA 0.425 4.763 4.340 -0.002 0.000 0.270 284 L C -0.878 176.168 176.870 0.293 0.000 0.983 284 L CA -0.338 54.624 54.840 0.203 0.000 0.822 284 L CB 2.010 44.128 42.059 0.098 0.000 1.285 284 L HN 0.853 nan 8.230 nan 0.000 0.409 285 W N 5.631 127.004 121.300 0.120 0.000 2.283 285 W HA 0.322 4.981 4.660 -0.002 0.000 0.317 285 W C -1.234 175.298 176.519 0.021 0.000 1.042 285 W CA -0.233 57.155 57.345 0.071 0.000 1.348 285 W CB 1.363 30.859 29.460 0.060 0.000 1.216 285 W HN 0.729 nan 8.180 nan 0.000 0.404 286 D N 2.649 122.747 120.400 -0.504 0.000 2.837 286 D HA 0.469 5.107 4.640 -0.002 0.000 0.294 286 D C 0.787 176.909 176.300 -0.296 0.000 1.158 286 D CA -0.300 53.354 54.000 -0.576 0.000 1.073 286 D CB 0.637 40.660 40.800 -1.296 0.000 1.419 286 D HN 0.206 nan 8.370 nan 0.000 0.584 287 A N 0.129 122.777 122.820 -0.286 0.000 1.877 287 A HA -0.123 4.196 4.320 -0.002 0.000 0.216 287 A C 2.096 179.514 177.584 -0.276 0.000 1.186 287 A CA 3.090 54.974 52.037 -0.254 0.000 0.620 287 A CB -1.375 17.267 19.000 -0.597 0.000 0.822 287 A HN 0.705 nan 8.150 nan 0.000 0.443 288 S N -0.651 114.845 115.700 -0.340 0.000 2.383 288 S HA -0.252 4.217 4.470 -0.002 0.000 0.229 288 S C 1.918 176.497 174.600 -0.035 0.000 1.030 288 S CA 1.569 59.692 58.200 -0.127 0.000 1.002 288 S CB -0.459 62.659 63.200 -0.138 0.000 0.829 288 S HN 0.618 nan 8.310 nan 0.000 0.467 289 Q N 1.215 120.951 119.800 -0.108 0.000 2.062 289 Q HA 0.217 4.556 4.340 -0.002 0.000 0.196 289 Q C 2.700 178.700 176.000 0.000 0.000 0.967 289 Q CA 1.423 57.181 55.803 -0.076 0.000 0.832 289 Q CB -0.803 27.853 28.738 -0.138 0.000 0.899 289 Q HN 0.718 nan 8.270 nan 0.000 0.442 290 A N -0.071 122.774 122.820 0.041 0.000 2.015 290 A HA -0.090 4.229 4.320 -0.002 0.000 0.219 290 A C 1.763 179.363 177.584 0.026 0.000 1.163 290 A CA 0.868 52.956 52.037 0.086 0.000 0.646 290 A CB -0.545 18.484 19.000 0.047 0.000 0.806 290 A HN 0.225 nan 8.150 nan 0.000 0.448 291 F N 0.423 120.399 119.950 0.044 0.000 2.335 291 F HA -0.058 4.468 4.527 -0.002 0.000 0.296 291 F C 2.784 178.650 175.800 0.110 0.000 1.091 291 F CA 1.465 59.535 58.000 0.117 0.000 1.399 291 F CB 0.084 39.234 39.000 0.249 0.000 1.067 291 F HN 0.336 nan 8.300 nan 0.000 0.520 292 S N -1.136 114.709 115.700 0.243 0.000 2.470 292 S HA 0.013 4.482 4.470 -0.002 0.000 0.222 292 S C 0.808 175.452 174.600 0.072 0.000 1.024 292 S CA -0.199 58.090 58.200 0.148 0.000 0.931 292 S CB -0.622 62.647 63.200 0.115 0.000 0.791 292 S HN 0.212 nan 8.310 nan 0.000 0.513 293 N N 2.774 121.499 118.700 0.042 0.000 2.431 293 N HA 0.139 4.878 4.740 -0.002 0.000 0.265 293 N C -1.054 174.488 175.510 0.053 0.000 1.184 293 N CA 0.285 53.330 53.050 -0.008 0.000 0.943 293 N CB 0.248 38.668 38.487 -0.112 0.000 1.080 293 N HN 0.453 nan 8.380 nan 0.000 0.477 294 E N 2.750 122.974 120.200 0.040 0.000 2.183 294 E HA 0.499 4.848 4.350 -0.002 0.000 0.271 294 E C -0.616 176.022 176.600 0.064 0.000 0.919 294 E CA -0.836 55.601 56.400 0.061 0.000 0.781 294 E CB 1.127 30.854 29.700 0.045 0.000 1.140 294 E HN 0.493 nan 8.360 nan 0.000 0.402 298 E N 1.345 121.565 120.200 0.034 0.000 2.179 298 E HA 0.546 4.894 4.350 -0.002 0.000 0.275 298 E C -2.554 174.070 176.600 0.041 0.000 0.945 298 E CA -2.352 54.064 56.400 0.028 0.000 0.792 298 E CB 2.290 31.997 29.700 0.013 0.000 1.125 298 E HN -0.029 nan 8.360 nan 0.000 0.397 299 P HA -0.092 nan 4.420 nan 0.000 0.264 299 P C -0.371 176.943 177.300 0.023 0.000 1.183 299 P CA 0.322 63.439 63.100 0.027 0.000 0.763 299 P CB 0.219 31.906 31.700 -0.021 0.000 0.807 300 Y N 4.330 124.588 120.300 -0.070 0.000 2.165 300 Y HA -0.223 4.326 4.550 -0.002 0.000 0.286 300 Y C 2.178 178.004 175.900 -0.123 0.000 1.155 300 Y CA 1.721 59.788 58.100 -0.055 0.000 1.164 300 Y CB -0.788 37.677 38.460 0.008 0.000 0.978 300 Y HN 0.146 nan 8.280 nan 0.000 0.513 301 V N 0.247 120.018 119.914 -0.239 0.000 2.490 301 V HA -0.275 3.844 4.120 -0.002 0.000 0.250 301 V C 2.237 178.125 176.094 -0.342 0.000 1.061 301 V CA 2.524 64.580 62.300 -0.407 0.000 1.064 301 V CB -0.449 30.930 31.823 -0.740 0.000 0.670 301 V HN 0.615 nan 8.190 nan 0.000 0.461 302 E N -0.293 119.746 120.200 -0.268 0.000 2.072 302 E HA -0.178 4.170 4.350 -0.002 0.000 0.190 302 E C 2.179 178.687 176.600 -0.153 0.000 0.982 302 E CA 1.697 57.994 56.400 -0.171 0.000 0.803 302 E CB -0.239 29.398 29.700 -0.105 0.000 0.755 302 E HN 0.703 nan 8.360 nan 0.000 0.453 303 I N 1.070 121.540 120.570 -0.166 0.000 2.151 303 I HA -0.334 3.835 4.170 -0.002 0.000 0.243 303 I C 2.443 178.433 176.117 -0.212 0.000 1.080 303 I CA 1.129 62.330 61.300 -0.166 0.000 1.339 303 I CB -0.319 37.587 38.000 -0.156 0.000 1.039 303 I HN 0.248 nan 8.210 nan 0.000 0.409 304 L N 0.286 121.320 121.223 -0.315 0.000 2.056 304 L HA -0.197 4.142 4.340 -0.002 0.000 0.207 304 L C 2.624 179.398 176.870 -0.161 0.000 1.078 304 L CA 1.157 55.836 54.840 -0.269 0.000 0.749 304 L CB -0.563 41.290 42.059 -0.343 0.000 0.901 304 L HN 0.154 nan 8.230 nan 0.000 0.433 305 K N 0.694 121.001 120.400 -0.156 0.000 2.074 305 K HA -0.192 4.127 4.320 -0.002 0.000 0.209 305 K C 1.850 178.405 176.600 -0.076 0.000 1.048 305 K CA 1.621 57.846 56.287 -0.103 0.000 0.926 305 K CB -0.106 32.333 32.500 -0.100 0.000 0.713 305 K HN 0.183 nan 8.250 nan 0.000 0.444 306 N N 0.179 118.829 118.700 -0.083 0.000 2.188 306 N HA -0.075 4.664 4.740 -0.002 0.000 0.184 306 N C 1.644 177.119 175.510 -0.058 0.000 1.018 306 N CA 1.076 54.089 53.050 -0.062 0.000 0.858 306 N CB -0.129 38.322 38.487 -0.060 0.000 0.989 306 N HN 0.187 nan 8.380 nan 0.000 0.426 307 L N 0.445 121.623 121.223 -0.074 0.000 2.093 307 L HA -0.070 4.269 4.340 -0.002 0.000 0.208 307 L C 2.124 178.967 176.870 -0.045 0.000 1.085 307 L CA 0.659 55.458 54.840 -0.069 0.000 0.755 307 L CB -0.339 41.664 42.059 -0.093 0.000 0.904 307 L HN 0.139 nan 8.230 nan 0.000 0.435 308 L N -0.522 120.684 121.223 -0.028 0.000 2.017 308 L HA -0.200 4.139 4.340 -0.002 0.000 0.208 308 L C 2.847 179.726 176.870 0.014 0.000 1.073 308 L CA 2.009 56.861 54.840 0.021 0.000 0.745 308 L CB -1.024 41.051 42.059 0.028 0.000 0.894 308 L HN 0.461 nan 8.230 nan 0.000 0.432 309 T N -4.320 110.229 114.554 -0.008 0.000 2.821 309 T HA -0.115 4.234 4.350 -0.002 0.000 0.267 309 T C 1.988 176.682 174.700 -0.010 0.000 1.046 309 T CA 1.318 63.414 62.100 -0.007 0.000 1.139 309 T CB -0.374 68.486 68.868 -0.014 0.000 0.871 309 T HN 0.157 nan 8.240 nan 0.000 0.454 310 S N 1.889 117.577 115.700 -0.020 0.000 2.399 310 S HA 0.120 4.589 4.470 -0.002 0.000 0.231 310 S C 2.549 177.133 174.600 -0.026 0.000 1.022 310 S CA 0.911 59.097 58.200 -0.024 0.000 0.983 310 S CB -0.678 62.502 63.200 -0.034 0.000 0.803 310 S HN 0.766 nan 8.310 nan 0.000 0.480 311 A N 0.889 123.693 122.820 -0.027 0.000 1.968 311 A HA 0.133 4.452 4.320 -0.002 0.000 0.217 311 A C 1.577 179.152 177.584 -0.015 0.000 1.169 311 A CA 0.524 52.540 52.037 -0.036 0.000 0.638 311 A CB -0.512 18.454 19.000 -0.057 0.000 0.812 311 A HN 0.389 nan 8.150 nan 0.000 0.446 312 S N 0.000 115.704 115.700 0.007 0.000 2.498 312 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 312 S CA 0.000 58.212 58.200 0.020 0.000 1.107 312 S CB 0.000 63.215 63.200 0.026 0.000 0.593 312 S HN 0.000 nan 8.310 nan 0.000 0.517