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 3knu_1_A DATA FIRST_RESID 0 DATA SEQUENCE SMIFNVLTIF PQMFPGPLGV SNLGSALKKG LWTLNVFDIR AFAXXXXXTV DATA SEQUENCE DDTPYGGGPG MLLRADVLGR CIDEVLSLHP NTKLMFTSPR GVSFTQDIAR DATA SEQUENCE QTMNFDNITL LCGRFEGIDE RVVDFYKLQE VSIGDYVLSG GELAAMVIID DATA SEQUENCE TCVRMVPGVI XXXXXXXXXX XXXXXEYPQY TRPASWKGME VPEVLLTGNH DATA SEQUENCE GEIEKWRRNA SL 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.659 174.600 0.099 0.000 1.055 0 S CA 0.000 58.259 58.200 0.099 0.000 1.107 0 S CB 0.000 63.253 63.200 0.088 0.000 0.593 1 M N 5.785 125.477 119.600 0.152 0.000 2.146 1 M HA 0.586 5.066 4.480 0.000 0.000 0.357 1 M C -1.258 175.127 176.300 0.142 0.000 1.261 1 M CA -0.118 55.247 55.300 0.108 0.000 1.106 1 M CB 0.314 32.993 32.600 0.132 0.000 1.612 1 M HN 0.645 nan 8.290 nan 0.000 0.470 2 I N 5.627 126.176 120.570 -0.036 0.000 2.354 2 I HA 0.335 4.505 4.170 0.000 0.000 0.292 2 I C -1.293 174.710 176.117 -0.189 0.000 0.989 2 I CA -0.428 60.851 61.300 -0.036 0.000 1.188 2 I CB 0.954 38.873 38.000 -0.134 0.000 1.342 2 I HN 0.621 nan 8.210 nan 0.000 0.457 3 F N 4.721 124.754 119.950 0.138 0.000 2.444 3 F HA 0.402 4.929 4.527 0.000 0.000 0.342 3 F C 0.220 176.064 175.800 0.074 0.000 1.121 3 F CA -0.713 57.353 58.000 0.110 0.000 0.997 3 F CB 1.324 40.447 39.000 0.205 0.000 1.130 3 F HN 0.391 nan 8.300 nan 0.000 0.454 4 N N 3.282 122.093 118.700 0.185 0.000 2.446 4 N HA 0.378 5.118 4.740 0.000 0.000 0.265 4 N C -1.129 174.461 175.510 0.134 0.000 0.975 4 N CA -0.327 52.840 53.050 0.195 0.000 0.928 4 N CB 2.363 40.936 38.487 0.144 0.000 1.160 4 N HN 0.203 nan 8.380 nan 0.000 0.495 5 V N 3.351 123.317 119.914 0.088 0.000 2.435 5 V HA 0.434 4.554 4.120 0.000 0.000 0.290 5 V C 0.116 176.203 176.094 -0.012 0.000 1.030 5 V CA -0.736 61.520 62.300 -0.073 0.000 0.881 5 V CB 1.449 33.009 31.823 -0.438 0.000 0.983 5 V HN 0.409 nan 8.190 nan 0.000 0.445 6 L N 4.656 125.873 121.223 -0.011 0.000 2.298 6 L HA 0.778 5.118 4.340 0.000 0.000 0.284 6 L C -0.116 176.780 176.870 0.042 0.000 1.013 6 L CA -0.071 54.783 54.840 0.023 0.000 0.824 6 L CB 1.621 43.642 42.059 -0.064 0.000 1.221 6 L HN 0.685 nan 8.230 nan 0.000 0.418 7 T N 2.118 116.716 114.554 0.073 0.000 2.889 7 T HA 0.443 4.793 4.350 0.000 0.000 0.315 7 T C 0.535 175.285 174.700 0.083 0.000 1.291 7 T CA -0.592 61.579 62.100 0.117 0.000 1.028 7 T CB 1.585 70.578 68.868 0.207 0.000 1.235 7 T HN 0.570 nan 8.240 nan 0.000 0.491 8 I N -0.013 120.554 120.570 -0.005 0.000 3.684 8 I HA 0.455 4.625 4.170 0.000 0.000 0.304 8 I C -0.543 175.337 176.117 -0.395 0.000 1.278 8 I CA 0.182 61.363 61.300 -0.199 0.000 1.272 8 I CB -0.140 37.667 38.000 -0.321 0.000 1.029 8 I HN 0.285 nan 8.210 nan 0.000 0.458 9 F N 3.072 123.099 119.950 0.128 0.000 2.530 9 F HA 0.448 4.975 4.527 -0.001 0.000 0.318 9 F C -1.514 174.414 175.800 0.213 0.000 1.356 9 F CA -2.510 55.568 58.000 0.130 0.000 1.135 9 F CB 0.233 39.287 39.000 0.090 0.000 1.315 9 F HN -0.091 nan 8.300 nan 0.000 0.549 10 P HA -0.244 nan 4.420 nan 0.000 0.219 10 P C 1.381 178.864 177.300 0.305 0.000 1.146 10 P CA 1.352 64.624 63.100 0.287 0.000 0.808 10 P CB 0.202 31.991 31.700 0.148 0.000 0.779 11 Q N -0.616 119.327 119.800 0.238 0.000 2.364 11 Q HA -0.078 4.262 4.340 0.000 0.000 0.207 11 Q C 1.901 177.971 176.000 0.118 0.000 0.970 11 Q CA 1.053 56.953 55.803 0.160 0.000 0.888 11 Q CB -1.064 27.750 28.738 0.126 0.000 0.951 11 Q HN 0.325 nan 8.270 nan 0.000 0.469 12 M N -0.270 119.403 119.600 0.123 0.000 2.476 12 M HA 0.105 4.585 4.480 0.000 0.000 0.262 12 M C -0.259 175.882 176.300 -0.266 0.000 1.079 12 M CA 0.664 55.895 55.300 -0.115 0.000 1.104 12 M CB 0.212 32.647 32.600 -0.274 0.000 1.409 12 M HN 0.010 nan 8.290 nan 0.000 0.467 13 F N -0.142 119.838 119.950 0.050 0.000 2.458 13 F HA 0.292 4.818 4.527 -0.000 0.000 0.330 13 F C -1.245 174.574 175.800 0.031 0.000 1.082 13 F CA -2.060 55.969 58.000 0.047 0.000 0.995 13 F CB 0.210 39.248 39.000 0.063 0.000 1.170 13 F HN -0.115 nan 8.300 nan 0.000 0.478 14 P HA 0.089 nan 4.420 nan 0.000 0.222 14 P C 1.002 178.340 177.300 0.065 0.000 1.153 14 P CA 1.279 64.511 63.100 0.220 0.000 0.798 14 P CB 0.122 31.915 31.700 0.154 0.000 0.796 15 G N 1.241 110.035 108.800 -0.010 0.000 2.622 15 G HA2 -0.280 3.680 3.960 0.000 0.000 0.307 15 G HA3 -0.280 3.680 3.960 0.000 0.000 0.307 15 G C -1.420 173.457 174.900 -0.038 0.000 1.226 15 G CA 0.819 45.874 45.100 -0.076 0.000 0.997 15 G HN 0.162 nan 8.290 nan 0.000 0.551 16 P HA 0.049 nan 4.420 nan 0.000 0.221 16 P C 1.935 179.246 177.300 0.018 0.000 1.145 16 P CA 1.280 64.359 63.100 -0.033 0.000 0.795 16 P CB -0.169 31.494 31.700 -0.062 0.000 0.775 17 L N -2.247 119.015 121.223 0.065 0.000 2.552 17 L HA 0.110 4.450 4.340 0.000 0.000 0.227 17 L C 2.003 179.009 176.870 0.227 0.000 1.146 17 L CA 0.822 55.767 54.840 0.176 0.000 0.858 17 L CB -0.849 41.395 42.059 0.307 0.000 0.969 17 L HN 0.027 nan 8.230 nan 0.000 0.451 18 G N -0.557 108.321 108.800 0.130 0.000 3.337 18 G HA2 0.318 4.278 3.960 0.000 0.000 0.246 18 G HA3 0.318 4.278 3.960 0.000 0.000 0.246 18 G C 0.123 175.068 174.900 0.074 0.000 1.131 18 G CA 0.015 45.176 45.100 0.102 0.000 0.773 18 G HN 0.050 nan 8.290 nan 0.000 0.544 19 V N -0.080 119.877 119.914 0.072 0.000 2.715 19 V HA 0.690 4.810 4.120 0.000 0.000 0.310 19 V C 0.992 177.117 176.094 0.053 0.000 1.054 19 V CA 0.319 62.646 62.300 0.045 0.000 0.928 19 V CB 1.387 33.223 31.823 0.021 0.000 1.007 19 V HN 0.531 nan 8.190 nan 0.000 0.437 20 S N 4.029 119.753 115.700 0.040 0.000 3.525 20 S HA -0.315 4.155 4.470 0.000 0.000 0.629 20 S C 1.405 176.040 174.600 0.058 0.000 2.621 20 S CA 1.891 60.113 58.200 0.037 0.000 3.752 20 S CB -1.255 61.958 63.200 0.021 0.000 0.260 20 S HN 1.030 nan 8.310 nan 0.000 1.214 21 N N 1.198 119.929 118.700 0.052 0.000 2.104 21 N HA -0.019 4.721 4.740 0.000 0.000 0.190 21 N C 1.796 177.380 175.510 0.124 0.000 1.024 21 N CA 1.950 55.042 53.050 0.069 0.000 0.853 21 N CB -0.356 38.156 38.487 0.042 0.000 1.008 21 N HN 0.459 nan 8.380 nan 0.000 0.424 22 L N -0.230 121.069 121.223 0.126 0.000 2.017 22 L HA -0.102 4.238 4.340 0.000 0.000 0.208 22 L C 2.524 179.629 176.870 0.393 0.000 1.073 22 L CA 1.481 56.471 54.840 0.249 0.000 0.745 22 L CB -1.106 41.048 42.059 0.158 0.000 0.894 22 L HN 0.312 nan 8.230 nan 0.000 0.432 23 G N -0.044 108.889 108.800 0.222 0.000 2.421 23 G HA2 -0.294 3.666 3.960 0.000 0.000 0.216 23 G HA3 -0.294 3.666 3.960 0.000 0.000 0.216 23 G C 1.816 176.785 174.900 0.115 0.000 1.171 23 G CA 1.105 46.297 45.100 0.153 0.000 0.775 23 G HN 0.509 nan 8.290 nan 0.000 0.543 24 S N 1.027 116.794 115.700 0.111 0.000 2.406 24 S HA 0.247 4.717 4.470 0.000 0.000 0.228 24 S C 2.581 177.243 174.600 0.103 0.000 1.020 24 S CA 1.331 59.580 58.200 0.081 0.000 0.965 24 S CB -0.355 62.882 63.200 0.063 0.000 0.798 24 S HN 0.568 nan 8.310 nan 0.000 0.488 25 A N 1.651 124.583 122.820 0.187 0.000 1.972 25 A HA 0.120 4.440 4.320 0.000 0.000 0.219 25 A C 2.187 179.871 177.584 0.167 0.000 1.169 25 A CA 1.399 53.585 52.037 0.249 0.000 0.635 25 A CB -0.801 18.428 19.000 0.382 0.000 0.810 25 A HN 0.503 nan 8.150 nan 0.000 0.446 26 L N -0.018 121.238 121.223 0.055 0.000 2.027 26 L HA -0.078 4.262 4.340 0.000 0.000 0.206 26 L C 2.799 179.536 176.870 -0.222 0.000 1.074 26 L CA 2.979 57.564 54.840 -0.426 0.000 0.745 26 L CB -0.772 40.994 42.059 -0.487 0.000 0.898 26 L HN 0.391 nan 8.230 nan 0.000 0.433 27 K N 0.646 120.993 120.400 -0.088 0.000 2.097 27 K HA -0.159 4.161 4.320 0.000 0.000 0.205 27 K C 2.030 178.607 176.600 -0.038 0.000 1.050 27 K CA 1.679 57.931 56.287 -0.059 0.000 0.938 27 K CB -0.985 31.501 32.500 -0.023 0.000 0.718 27 K HN 0.718 nan 8.250 nan 0.000 0.442 28 K N -1.120 119.276 120.400 -0.008 0.000 2.487 28 K HA 0.170 4.490 4.320 0.000 0.000 0.192 28 K C 1.106 177.710 176.600 0.006 0.000 1.027 28 K CA 0.644 56.935 56.287 0.007 0.000 1.054 28 K CB -0.051 32.466 32.500 0.029 0.000 0.824 28 K HN 0.520 nan 8.250 nan 0.000 0.510 29 G N 1.555 110.342 108.800 -0.022 0.000 2.132 29 G HA2 -0.232 3.728 3.960 0.000 0.000 0.234 29 G HA3 -0.232 3.728 3.960 0.000 0.000 0.234 29 G C 0.549 175.477 174.900 0.047 0.000 0.989 29 G CA 0.246 45.334 45.100 -0.019 0.000 0.676 29 G HN 0.278 nan 8.290 nan 0.000 0.522 30 L N -1.106 120.184 121.223 0.112 0.000 2.217 30 L HA 0.181 4.521 4.340 0.000 0.000 0.211 30 L C 1.747 178.810 176.870 0.321 0.000 1.107 30 L CA 1.333 56.291 54.840 0.198 0.000 0.783 30 L CB -0.281 41.912 42.059 0.224 0.000 0.919 30 L HN 0.675 nan 8.230 nan 0.000 0.442 31 W N -1.414 119.930 121.300 0.073 0.000 3.047 31 W HA 0.542 5.202 4.660 0.000 0.000 0.341 31 W C -1.285 175.292 176.519 0.096 0.000 1.225 31 W CA -0.822 56.584 57.345 0.103 0.000 1.150 31 W CB 0.989 30.542 29.460 0.156 0.000 1.470 31 W HN -0.464 nan 8.180 nan 0.000 0.578 32 T N 2.605 117.209 114.554 0.084 0.000 2.916 32 T HA 0.475 4.825 4.350 0.000 0.000 0.298 32 T C -1.470 173.215 174.700 -0.025 0.000 1.031 32 T CA -0.475 61.554 62.100 -0.118 0.000 0.993 32 T CB 2.012 70.882 68.868 0.003 0.000 1.045 32 T HN 0.404 nan 8.240 nan 0.000 0.454 33 L N 3.952 125.052 121.223 -0.205 0.000 2.345 33 L HA 0.552 4.892 4.340 0.000 0.000 0.274 33 L C -1.055 175.799 176.870 -0.027 0.000 0.999 33 L CA -0.398 54.421 54.840 -0.036 0.000 0.849 33 L CB 0.513 42.482 42.059 -0.151 0.000 1.220 33 L HN 0.559 nan 8.230 nan 0.000 0.422 34 N N 3.792 122.521 118.700 0.048 0.000 2.425 34 N HA 0.539 5.279 4.740 0.000 0.000 0.268 34 N C -1.220 174.282 175.510 -0.014 0.000 0.991 34 N CA -0.585 52.455 53.050 -0.017 0.000 0.931 34 N CB 2.084 40.617 38.487 0.077 0.000 1.130 34 N HN 0.296 nan 8.380 nan 0.000 0.493 35 V N 3.518 123.349 119.914 -0.138 0.000 2.313 35 V HA 0.332 4.452 4.120 0.000 0.000 0.278 35 V C -0.639 175.389 176.094 -0.110 0.000 1.017 35 V CA -0.609 61.623 62.300 -0.113 0.000 0.823 35 V CB -0.320 31.421 31.823 -0.137 0.000 1.010 35 V HN 0.574 nan 8.190 nan 0.000 0.443 36 F N 2.696 122.638 119.950 -0.014 0.000 2.411 36 F HA 0.338 4.865 4.527 0.000 0.000 0.350 36 F C 0.718 176.576 175.800 0.096 0.000 1.114 36 F CA -0.318 57.727 58.000 0.075 0.000 1.135 36 F CB 1.007 40.025 39.000 0.030 0.000 1.120 36 F HN 0.413 nan 8.300 nan 0.000 0.495 37 D N 4.571 125.149 120.400 0.296 0.000 2.365 37 D HA 0.150 4.790 4.640 0.000 0.000 0.237 37 D C 1.220 177.719 176.300 0.331 0.000 1.190 37 D CA 0.147 54.279 54.000 0.220 0.000 0.867 37 D CB 0.557 41.429 40.800 0.119 0.000 1.050 37 D HN 0.513 nan 8.370 nan 0.000 0.491 38 I N 3.451 124.163 120.570 0.236 0.000 2.248 38 I HA -0.298 3.872 4.170 0.000 0.000 0.248 38 I C 2.292 178.557 176.117 0.247 0.000 1.107 38 I CA 0.899 62.338 61.300 0.232 0.000 1.373 38 I CB -0.040 38.019 38.000 0.099 0.000 1.055 38 I HN 0.346 nan 8.210 nan 0.000 0.418 39 R N 0.711 121.293 120.500 0.137 0.000 2.189 39 R HA -0.064 4.276 4.340 0.000 0.000 0.223 39 R C 2.257 178.588 176.300 0.051 0.000 1.092 39 R CA 1.165 57.309 56.100 0.074 0.000 0.989 39 R CB -0.365 29.946 30.300 0.018 0.000 0.876 39 R HN 0.361 nan 8.270 nan 0.000 0.457 40 A N 0.218 123.059 122.820 0.035 0.000 2.119 40 A HA -0.038 4.282 4.320 0.000 0.000 0.217 40 A C 1.190 178.583 177.584 -0.318 0.000 1.153 40 A CA 0.754 52.685 52.037 -0.176 0.000 0.692 40 A CB -0.186 18.627 19.000 -0.312 0.000 0.799 40 A HN 0.203 nan 8.150 nan 0.000 0.458 41 F N -0.391 119.572 119.950 0.022 0.000 2.664 41 F HA 0.468 4.996 4.527 0.000 0.000 0.303 41 F C 1.465 177.266 175.800 0.002 0.000 1.092 41 F CA -0.132 57.878 58.000 0.016 0.000 1.305 41 F CB -0.120 38.891 39.000 0.019 0.000 1.054 41 F HN 0.197 nan 8.300 nan 0.000 0.565 49 V N -1.288 118.607 119.914 -0.031 0.000 3.174 49 V HA 0.329 4.449 4.120 0.000 0.000 0.254 49 V C 0.378 176.430 176.094 -0.071 0.000 1.120 49 V CA 1.157 63.448 62.300 -0.015 0.000 1.114 49 V CB -0.609 31.240 31.823 0.043 0.000 0.756 49 V HN 1.065 nan 8.190 nan 0.000 0.467 50 D N -1.025 119.268 120.400 -0.178 0.000 2.433 50 D HA 0.588 5.228 4.640 0.000 0.000 0.236 50 D C -1.339 174.790 176.300 -0.286 0.000 1.026 50 D CA -0.303 53.503 54.000 -0.324 0.000 0.884 50 D CB 2.693 42.994 40.800 -0.832 0.000 1.384 50 D HN 0.132 nan 8.370 nan 0.000 0.477 51 D N -0.634 119.609 120.400 -0.262 0.000 2.583 51 D HA 0.299 4.939 4.640 0.000 0.000 0.248 51 D C -0.705 175.467 176.300 -0.212 0.000 1.209 51 D CA -0.264 53.604 54.000 -0.220 0.000 0.848 51 D CB 2.377 43.060 40.800 -0.194 0.000 1.431 51 D HN 0.473 nan 8.370 nan 0.000 0.436 52 T N -0.130 114.310 114.554 -0.190 0.000 2.919 52 T HA 0.465 4.815 4.350 0.000 0.000 0.302 52 T C -2.148 172.436 174.700 -0.193 0.000 1.031 52 T CA -1.063 60.942 62.100 -0.157 0.000 1.127 52 T CB 0.744 69.539 68.868 -0.121 0.000 0.952 52 T HN 0.117 nan 8.240 nan 0.000 0.540 53 P HA 0.150 nan 4.420 nan 0.000 0.271 53 P C -0.596 176.661 177.300 -0.072 0.000 1.216 53 P CA -0.536 62.507 63.100 -0.094 0.000 0.771 53 P CB 0.187 31.880 31.700 -0.012 0.000 0.864 54 Y N 1.188 121.482 120.300 -0.009 0.000 2.712 54 Y HA 0.248 4.799 4.550 0.000 0.000 0.333 54 Y C 2.102 178.001 175.900 -0.002 0.000 1.225 54 Y CA 2.074 60.170 58.100 -0.007 0.000 1.499 54 Y CB -0.321 38.134 38.460 -0.008 0.000 1.288 54 Y HN 0.827 nan 8.280 nan 0.000 0.575 55 G N 0.840 109.753 108.800 0.189 0.000 2.175 55 G HA2 0.107 4.067 3.960 0.000 0.000 0.244 55 G HA3 0.107 4.067 3.960 0.000 0.000 0.244 55 G C 0.528 175.467 174.900 0.065 0.000 0.982 55 G CA 0.164 45.326 45.100 0.102 0.000 0.641 55 G HN 1.833 nan 8.290 nan 0.000 0.527 56 G N -1.437 107.396 108.800 0.055 0.000 2.728 56 G HA2 0.529 4.489 3.960 0.000 0.000 0.294 56 G HA3 0.529 4.489 3.960 0.000 0.000 0.294 56 G C 0.981 175.898 174.900 0.029 0.000 1.342 56 G CA 1.032 46.151 45.100 0.032 0.000 0.866 56 G HN 2.720 nan 8.290 nan 0.000 0.534 57 G N -0.989 107.825 108.800 0.023 0.000 2.525 57 G HA2 0.513 4.473 3.960 0.000 0.000 0.685 57 G HA3 0.513 4.473 3.960 0.000 0.000 0.685 57 G C -1.793 173.119 174.900 0.021 0.000 1.285 57 G CA 0.391 45.506 45.100 0.025 0.000 0.849 57 G HN 1.512 nan 8.290 nan 0.000 0.653 58 P HA 0.578 nan 4.420 nan 0.000 0.272 58 P C 1.020 178.341 177.300 0.035 0.000 1.240 58 P CA 1.303 64.421 63.100 0.030 0.000 0.791 58 P CB 0.686 32.409 31.700 0.038 0.000 0.978 59 G N 0.442 109.265 108.800 0.038 0.000 2.796 59 G HA2 -0.076 3.884 3.960 0.000 0.000 0.226 59 G HA3 -0.076 3.884 3.960 0.000 0.000 0.226 59 G C -0.496 174.408 174.900 0.008 0.000 1.381 59 G CA -0.417 44.717 45.100 0.057 0.000 0.867 59 G HN 0.594 nan 8.290 nan 0.000 0.552 60 M N -1.094 118.504 119.600 -0.003 0.000 2.796 60 M HA 0.866 5.346 4.480 0.000 0.000 0.303 60 M C -0.538 175.712 176.300 -0.084 0.000 1.240 60 M CA -0.852 54.352 55.300 -0.159 0.000 0.831 60 M CB 1.643 33.965 32.600 -0.464 0.000 1.750 60 M HN 0.896 nan 8.290 nan 0.000 0.484 61 L N 0.902 122.031 121.223 -0.156 0.000 2.493 61 L HA 0.529 4.869 4.340 0.000 0.000 0.265 61 L C -1.396 175.432 176.870 -0.071 0.000 0.954 61 L CA -0.259 54.561 54.840 -0.035 0.000 0.844 61 L CB 1.944 43.986 42.059 -0.027 0.000 1.302 61 L HN 0.586 nan 8.230 nan 0.000 0.405 62 L N 4.355 125.599 121.223 0.034 0.000 2.455 62 L HA 0.305 4.645 4.340 0.000 0.000 0.272 62 L C 0.387 177.243 176.870 -0.023 0.000 1.174 62 L CA -0.136 54.716 54.840 0.020 0.000 0.869 62 L CB 0.170 42.282 42.059 0.087 0.000 1.130 62 L HN 0.578 nan 8.230 nan 0.000 0.474 63 R N 2.126 122.602 120.500 -0.040 0.000 2.490 63 R HA 0.210 4.550 4.340 0.000 0.000 0.280 63 R C 1.085 177.368 176.300 -0.027 0.000 1.077 63 R CA 0.078 56.153 56.100 -0.041 0.000 1.065 63 R CB 0.785 31.057 30.300 -0.047 0.000 1.003 63 R HN 0.818 nan 8.270 nan 0.000 0.470 64 A N 2.891 125.697 122.820 -0.024 0.000 1.908 64 A HA -0.253 4.067 4.320 0.000 0.000 0.218 64 A C 1.569 179.139 177.584 -0.024 0.000 1.181 64 A CA 2.025 54.049 52.037 -0.022 0.000 0.627 64 A CB -0.432 18.552 19.000 -0.027 0.000 0.818 64 A HN 0.922 nan 8.150 nan 0.000 0.445 65 D N -0.031 120.354 120.400 -0.025 0.000 2.117 65 D HA -0.101 4.539 4.640 0.000 0.000 0.198 65 D C 1.796 178.094 176.300 -0.002 0.000 0.982 65 D CA 1.584 55.571 54.000 -0.022 0.000 0.828 65 D CB -1.077 39.712 40.800 -0.019 0.000 0.967 65 D HN 0.253 nan 8.370 nan 0.000 0.464 66 V N 1.070 120.987 119.914 0.005 0.000 2.307 66 V HA -0.194 3.926 4.120 0.000 0.000 0.245 66 V C 2.889 178.983 176.094 -0.000 0.000 1.045 66 V CA 1.218 63.537 62.300 0.032 0.000 1.024 66 V CB -0.655 31.189 31.823 0.036 0.000 0.651 66 V HN 0.178 nan 8.190 nan 0.000 0.449 67 L N 0.487 121.691 121.223 -0.032 0.000 2.046 67 L HA -0.105 4.235 4.340 0.000 0.000 0.208 67 L C 2.690 179.489 176.870 -0.118 0.000 1.077 67 L CA 1.789 56.575 54.840 -0.090 0.000 0.747 67 L CB -1.236 40.773 42.059 -0.083 0.000 0.896 67 L HN 0.490 nan 8.230 nan 0.000 0.432 68 G N -0.191 108.596 108.800 -0.021 0.000 2.440 68 G HA2 -0.255 3.705 3.960 0.000 0.000 0.218 68 G HA3 -0.255 3.705 3.960 0.000 0.000 0.218 68 G C 1.743 176.623 174.900 -0.034 0.000 1.154 68 G CA 0.541 45.669 45.100 0.047 0.000 0.767 68 G HN 0.294 nan 8.290 nan 0.000 0.552 69 R N -0.735 119.739 120.500 -0.043 0.000 2.081 69 R HA -0.053 4.287 4.340 0.000 0.000 0.235 69 R C 2.651 178.789 176.300 -0.269 0.000 1.131 69 R CA 1.193 57.279 56.100 -0.025 0.000 0.960 69 R CB -0.868 29.510 30.300 0.129 0.000 0.856 69 R HN 0.442 nan 8.270 nan 0.000 0.436 70 C N 0.769 119.741 119.300 -0.547 0.000 2.436 70 C HA -0.049 4.411 4.460 0.000 0.000 0.277 70 C C 2.526 177.063 174.990 -0.755 0.000 1.241 70 C CA 0.631 58.963 59.018 -1.144 0.000 1.721 70 C CB -0.819 26.421 27.740 -0.834 0.000 2.043 70 C HN 0.416 nan 8.230 nan 0.000 0.472 71 I N 1.066 121.315 120.570 -0.535 0.000 2.226 71 I HA -0.164 4.006 4.170 0.000 0.000 0.245 71 I C 2.149 178.043 176.117 -0.373 0.000 1.100 71 I CA 1.838 62.813 61.300 -0.541 0.000 1.374 71 I CB -0.585 36.941 38.000 -0.791 0.000 1.057 71 I HN 0.352 nan 8.210 nan 0.000 0.413 72 D N 0.437 120.714 120.400 -0.204 0.000 2.144 72 D HA -0.213 4.427 4.640 0.000 0.000 0.199 72 D C 2.039 178.280 176.300 -0.100 0.000 0.984 72 D CA 1.138 55.105 54.000 -0.054 0.000 0.834 72 D CB -0.168 40.653 40.800 0.035 0.000 0.955 72 D HN 0.307 nan 8.370 nan 0.000 0.465 73 E N 0.638 120.738 120.200 -0.167 0.000 2.077 73 E HA -0.124 4.226 4.350 0.000 0.000 0.193 73 E C 2.007 178.499 176.600 -0.179 0.000 0.989 73 E CA 0.791 57.131 56.400 -0.100 0.000 0.800 73 E CB -0.226 29.479 29.700 0.009 0.000 0.746 73 E HN 0.029 nan 8.360 nan 0.000 0.452 74 V N 0.810 120.481 119.914 -0.404 0.000 2.343 74 V HA -0.256 3.864 4.120 0.000 0.000 0.247 74 V C 2.497 178.492 176.094 -0.164 0.000 1.051 74 V CA 1.811 63.868 62.300 -0.404 0.000 1.036 74 V CB -0.540 30.914 31.823 -0.614 0.000 0.654 74 V HN 0.320 nan 8.190 nan 0.000 0.451 75 L N 0.891 122.026 121.223 -0.147 0.000 2.131 75 L HA -0.158 4.182 4.340 0.000 0.000 0.210 75 L C 2.690 179.536 176.870 -0.041 0.000 1.092 75 L CA 1.799 56.605 54.840 -0.057 0.000 0.759 75 L CB -0.714 41.335 42.059 -0.017 0.000 0.903 75 L HN 0.574 nan 8.230 nan 0.000 0.435 76 S N -0.358 115.312 115.700 -0.050 0.000 2.423 76 S HA -0.091 4.379 4.470 0.000 0.000 0.231 76 S C 1.832 176.386 174.600 -0.078 0.000 1.014 76 S CA 0.740 58.919 58.200 -0.036 0.000 0.965 76 S CB -0.347 62.846 63.200 -0.012 0.000 0.785 76 S HN 0.395 nan 8.310 nan 0.000 0.495 77 L N 0.132 121.260 121.223 -0.159 0.000 2.202 77 L HA 0.201 4.541 4.340 0.000 0.000 0.205 77 L C 0.574 177.132 176.870 -0.520 0.000 1.083 77 L CA 0.592 55.221 54.840 -0.351 0.000 0.790 77 L CB -0.152 41.630 42.059 -0.462 0.000 0.942 77 L HN 0.409 nan 8.230 nan 0.000 0.452 78 H N -0.924 118.148 119.070 0.004 0.000 2.569 78 H HA 0.222 4.778 4.556 -0.000 0.000 0.247 78 H C -1.966 173.353 175.328 -0.015 0.000 1.346 78 H CA -1.775 54.272 56.048 -0.002 0.000 1.502 78 H CB 0.785 30.542 29.762 -0.009 0.000 1.512 78 H HN -0.033 nan 8.280 nan 0.000 0.502 79 P HA -0.103 nan 4.420 nan 0.000 0.219 79 P C 0.864 178.193 177.300 0.047 0.000 1.146 79 P CA 1.000 64.125 63.100 0.042 0.000 0.808 79 P CB 0.489 32.207 31.700 0.031 0.000 0.779 80 N N -1.669 117.071 118.700 0.066 0.000 2.251 80 N HA 0.028 4.768 4.740 0.000 0.000 0.217 80 N C 0.327 175.866 175.510 0.048 0.000 1.124 80 N CA 0.262 53.349 53.050 0.063 0.000 0.843 80 N CB -0.271 38.262 38.487 0.077 0.000 1.024 80 N HN 0.068 nan 8.380 nan 0.000 0.501 81 T N 0.902 115.468 114.554 0.021 0.000 2.926 81 T HA 0.011 4.361 4.350 0.000 0.000 0.307 81 T C 0.283 174.908 174.700 -0.125 0.000 1.059 81 T CA -0.028 62.042 62.100 -0.050 0.000 1.122 81 T CB 0.527 69.359 68.868 -0.060 0.000 0.972 81 T HN -0.100 nan 8.240 nan 0.000 0.545 82 K N 5.076 125.332 120.400 -0.240 0.000 2.284 82 K HA 0.315 4.635 4.320 0.000 0.000 0.287 82 K C -0.703 175.746 176.600 -0.252 0.000 1.081 82 K CA -0.191 55.852 56.287 -0.407 0.000 0.910 82 K CB -0.364 31.643 32.500 -0.820 0.000 1.088 82 K HN 0.513 nan 8.250 nan 0.000 0.478 83 L N 6.212 127.327 121.223 -0.181 0.000 2.315 83 L HA 0.355 4.695 4.340 0.000 0.000 0.283 83 L C 0.181 177.008 176.870 -0.072 0.000 1.089 83 L CA -0.005 54.763 54.840 -0.121 0.000 0.833 83 L CB 0.405 42.401 42.059 -0.104 0.000 1.170 83 L HN 0.505 nan 8.230 nan 0.000 0.442 84 M N 3.800 123.380 119.600 -0.034 0.000 2.602 84 M HA 0.533 5.013 4.480 0.000 0.000 0.312 84 M C -1.125 175.257 176.300 0.137 0.000 1.181 84 M CA -0.581 54.738 55.300 0.032 0.000 0.910 84 M CB 2.931 35.534 32.600 0.005 0.000 1.723 84 M HN 0.319 nan 8.290 nan 0.000 0.459 85 F N 1.152 121.084 119.950 -0.031 0.000 2.557 85 F HA 0.527 5.053 4.527 -0.000 0.000 0.316 85 F C -0.463 175.329 175.800 -0.013 0.000 1.141 85 F CA -0.924 57.065 58.000 -0.018 0.000 0.922 85 F CB 1.479 40.477 39.000 -0.005 0.000 1.194 85 F HN 0.625 nan 8.300 nan 0.000 0.443 86 T N 2.330 116.639 114.554 -0.408 0.000 2.761 86 T HA 0.603 4.953 4.350 0.000 0.000 0.296 86 T C -0.223 173.984 174.700 -0.821 0.000 0.934 86 T CA 0.017 61.844 62.100 -0.454 0.000 1.091 86 T CB 0.771 69.499 68.868 -0.234 0.000 0.896 86 T HN 1.034 nan 8.240 nan 0.000 0.515 87 S N 2.537 117.898 115.700 -0.566 0.000 2.543 87 S HA 0.506 4.976 4.470 0.000 0.000 0.274 87 S C -2.686 171.776 174.600 -0.230 0.000 1.149 87 S CA -1.227 56.689 58.200 -0.474 0.000 0.866 87 S CB 1.689 64.549 63.200 -0.568 0.000 1.111 87 S HN 0.327 nan 8.310 nan 0.000 0.457 88 P HA 0.005 nan 4.420 nan 0.000 0.219 88 P C 1.628 178.878 177.300 -0.083 0.000 1.146 88 P CA 1.953 64.987 63.100 -0.110 0.000 0.808 88 P CB -0.044 31.616 31.700 -0.067 0.000 0.779 89 R N 0.075 120.539 120.500 -0.060 0.000 2.310 89 R HA 0.284 4.624 4.340 0.000 0.000 0.202 89 R C 1.332 177.616 176.300 -0.026 0.000 0.933 89 R CA 0.766 56.850 56.100 -0.027 0.000 1.054 89 R CB -1.509 28.795 30.300 0.006 0.000 0.985 89 R HN 0.322 nan 8.270 nan 0.000 0.489 90 G N -0.094 108.675 108.800 -0.052 0.000 2.634 90 G HA2 0.390 4.350 3.960 0.000 0.000 0.255 90 G HA3 0.390 4.350 3.960 0.000 0.000 0.255 90 G C 0.171 175.062 174.900 -0.014 0.000 1.205 90 G CA -0.005 45.075 45.100 -0.033 0.000 0.884 90 G HN 0.317 nan 8.290 nan 0.000 0.549 91 V N 0.379 120.299 119.914 0.011 0.000 2.814 91 V HA 0.004 4.124 4.120 0.000 0.000 0.307 91 V C 1.052 177.167 176.094 0.034 0.000 1.089 91 V CA 0.126 62.441 62.300 0.025 0.000 1.212 91 V CB 0.969 32.819 31.823 0.045 0.000 0.912 91 V HN 0.655 nan 8.190 nan 0.000 0.497 92 S N 4.503 120.218 115.700 0.023 0.000 2.498 92 S HA 0.241 4.711 4.470 0.000 0.000 0.281 92 S C -0.308 174.342 174.600 0.084 0.000 1.265 92 S CA -0.244 57.974 58.200 0.030 0.000 1.071 92 S CB -0.263 62.935 63.200 -0.003 0.000 0.894 92 S HN 0.497 nan 8.310 nan 0.000 0.491 93 F N 4.770 124.697 119.950 -0.038 0.000 2.495 93 F HA 0.376 4.904 4.527 0.000 0.000 0.365 93 F C 0.922 176.714 175.800 -0.012 0.000 1.090 93 F CA -0.001 57.988 58.000 -0.019 0.000 1.235 93 F CB 0.295 39.285 39.000 -0.018 0.000 1.119 93 F HN 0.572 nan 8.300 nan 0.000 0.562 94 T N 1.863 116.066 114.554 -0.585 0.000 2.841 94 T HA 0.222 4.572 4.350 0.000 0.000 0.296 94 T C 0.407 174.739 174.700 -0.614 0.000 1.166 94 T CA -0.749 61.086 62.100 -0.442 0.000 1.007 94 T CB 1.575 70.317 68.868 -0.210 0.000 1.253 94 T HN 0.481 nan 8.240 nan 0.000 0.511 95 Q N 0.529 120.112 119.800 -0.362 0.000 2.133 95 Q HA -0.163 4.177 4.340 0.000 0.000 0.208 95 Q C 1.631 177.496 176.000 -0.225 0.000 0.991 95 Q CA 2.668 58.309 55.803 -0.271 0.000 0.867 95 Q CB -0.790 27.860 28.738 -0.147 0.000 0.911 95 Q HN 0.880 nan 8.270 nan 0.000 0.417 96 D N -1.225 119.066 120.400 -0.183 0.000 2.097 96 D HA -0.149 4.491 4.640 0.000 0.000 0.195 96 D C 1.519 177.748 176.300 -0.119 0.000 0.989 96 D CA 1.270 55.198 54.000 -0.120 0.000 0.827 96 D CB -0.108 40.642 40.800 -0.085 0.000 0.966 96 D HN 0.313 nan 8.370 nan 0.000 0.456 97 I N 0.604 121.065 120.570 -0.182 0.000 2.286 97 I HA -0.187 3.983 4.170 0.000 0.000 0.248 97 I C 2.333 178.420 176.117 -0.051 0.000 1.115 97 I CA 1.120 62.358 61.300 -0.103 0.000 1.392 97 I CB -0.429 37.524 38.000 -0.079 0.000 1.065 97 I HN 0.064 nan 8.210 nan 0.000 0.418 98 A N 0.408 123.084 122.820 -0.240 0.000 1.883 98 A HA -0.233 4.087 4.320 0.000 0.000 0.217 98 A C 2.445 180.065 177.584 0.060 0.000 1.186 98 A CA 1.688 53.724 52.037 -0.000 0.000 0.624 98 A CB -0.580 18.368 19.000 -0.086 0.000 0.822 98 A HN 0.327 nan 8.150 nan 0.000 0.444 99 R N -0.615 119.881 120.500 -0.008 0.000 2.091 99 R HA -0.181 4.159 4.340 0.000 0.000 0.238 99 R C 2.499 178.821 176.300 0.037 0.000 1.136 99 R CA 1.811 57.918 56.100 0.012 0.000 0.959 99 R CB -0.400 29.890 30.300 -0.017 0.000 0.856 99 R HN 0.707 nan 8.270 nan 0.000 0.437 100 Q N -0.369 119.458 119.800 0.045 0.000 2.084 100 Q HA -0.122 4.218 4.340 0.000 0.000 0.202 100 Q C 2.017 178.125 176.000 0.180 0.000 0.978 100 Q CA 1.936 57.787 55.803 0.081 0.000 0.844 100 Q CB -0.124 28.667 28.738 0.088 0.000 0.898 100 Q HN 0.334 nan 8.270 nan 0.000 0.426 101 T N 1.037 115.727 114.554 0.227 0.000 2.803 101 T HA -0.127 4.223 4.350 0.000 0.000 0.269 101 T C 1.691 176.566 174.700 0.292 0.000 1.052 101 T CA 0.996 63.286 62.100 0.317 0.000 1.136 101 T CB -0.060 68.984 68.868 0.294 0.000 0.864 101 T HN 0.199 nan 8.240 nan 0.000 0.467 102 M N 1.865 121.569 119.600 0.173 0.000 2.279 102 M HA -0.017 4.463 4.480 0.000 0.000 0.264 102 M C 1.630 177.950 176.300 0.033 0.000 1.062 102 M CA 0.909 56.269 55.300 0.100 0.000 1.099 102 M CB -1.325 31.313 32.600 0.064 0.000 1.394 102 M HN 0.182 nan 8.290 nan 0.000 0.426 103 N N 0.382 119.062 118.700 -0.034 0.000 2.519 103 N HA -0.046 4.694 4.740 0.000 0.000 0.186 103 N C -0.238 175.023 175.510 -0.415 0.000 1.062 103 N CA 0.612 53.513 53.050 -0.249 0.000 0.910 103 N CB -0.225 38.029 38.487 -0.388 0.000 0.958 103 N HN 0.268 nan 8.380 nan 0.000 0.445 104 F N -0.049 119.885 119.950 -0.028 0.000 2.443 104 F HA 0.176 4.703 4.527 0.000 0.000 0.335 104 F C 1.221 176.971 175.800 -0.083 0.000 1.104 104 F CA -1.324 56.646 58.000 -0.051 0.000 1.013 104 F CB 1.305 40.270 39.000 -0.058 0.000 1.136 104 F HN -0.112 nan 8.300 nan 0.000 0.470 105 D N -0.799 119.651 120.400 0.083 0.000 2.340 105 D HA -0.025 4.615 4.640 0.000 0.000 0.220 105 D C -0.134 176.123 176.300 -0.070 0.000 1.039 105 D CA 0.431 54.432 54.000 0.002 0.000 0.866 105 D CB 0.081 40.887 40.800 0.010 0.000 0.913 105 D HN 0.258 nan 8.370 nan 0.000 0.523 106 N N 0.599 119.256 118.700 -0.071 0.000 2.549 106 N HA 0.208 4.948 4.740 0.000 0.000 0.290 106 N C -1.802 173.576 175.510 -0.220 0.000 1.122 106 N CA -0.449 52.492 53.050 -0.183 0.000 0.885 106 N CB 1.167 39.574 38.487 -0.133 0.000 1.455 106 N HN -0.090 nan 8.380 nan 0.000 0.521 107 I N 2.099 122.458 120.570 -0.350 0.000 2.509 107 I HA 0.376 4.546 4.170 0.000 0.000 0.293 107 I C 0.111 176.141 176.117 -0.144 0.000 1.020 107 I CA -0.416 60.714 61.300 -0.283 0.000 1.088 107 I CB 1.733 39.504 38.000 -0.381 0.000 1.267 107 I HN 0.281 nan 8.210 nan 0.000 0.430 108 T N 7.052 121.549 114.554 -0.095 0.000 2.809 108 T HA 0.625 4.975 4.350 0.000 0.000 0.284 108 T C -0.162 174.531 174.700 -0.012 0.000 0.992 108 T CA -0.380 61.687 62.100 -0.055 0.000 0.957 108 T CB 1.286 70.077 68.868 -0.127 0.000 0.942 108 T HN 0.255 nan 8.240 nan 0.000 0.439 109 L N 4.142 125.387 121.223 0.036 0.000 2.295 109 L HA 0.481 4.821 4.340 0.000 0.000 0.281 109 L C -0.492 176.408 176.870 0.049 0.000 1.018 109 L CA -0.964 53.906 54.840 0.051 0.000 0.841 109 L CB 1.216 43.315 42.059 0.067 0.000 1.218 109 L HN 0.399 nan 8.230 nan 0.000 0.424 110 L N 4.143 125.420 121.223 0.089 0.000 2.319 110 L HA 0.328 4.668 4.340 0.000 0.000 0.280 110 L C -0.467 176.565 176.870 0.269 0.000 1.099 110 L CA 0.203 55.118 54.840 0.125 0.000 0.828 110 L CB 0.672 42.776 42.059 0.074 0.000 1.150 110 L HN 0.611 nan 8.230 nan 0.000 0.442 111 C N 5.157 124.578 119.300 0.202 0.000 2.255 111 C HA 0.678 5.138 4.460 0.000 0.000 0.326 111 C C 1.049 176.206 174.990 0.279 0.000 1.258 111 C CA -0.847 58.303 59.018 0.220 0.000 1.676 111 C CB -0.202 27.655 27.740 0.194 0.000 2.314 111 C HN 1.033 nan 8.230 nan 0.000 0.509 112 G N 3.465 112.490 108.800 0.375 0.000 2.527 112 G HA2 0.527 4.487 3.960 0.000 0.000 0.248 112 G HA3 0.527 4.487 3.960 0.000 0.000 0.248 112 G C -0.149 174.873 174.900 0.204 0.000 1.231 112 G CA -0.104 45.230 45.100 0.389 0.000 0.838 112 G HN 0.688 nan 8.290 nan 0.000 0.570 113 R N 0.103 120.710 120.500 0.179 0.000 2.846 113 R HA 0.554 4.894 4.340 0.000 0.000 0.263 113 R C 0.256 176.631 176.300 0.126 0.000 1.080 113 R CA -0.742 55.368 56.100 0.017 0.000 0.961 113 R CB 0.573 30.749 30.300 -0.206 0.000 1.231 113 R HN 0.518 nan 8.270 nan 0.000 0.465 114 F N 0.388 120.407 119.950 0.115 0.000 3.078 114 F HA -0.385 4.142 4.527 -0.000 0.000 0.250 114 F C 1.640 177.488 175.800 0.079 0.000 1.463 114 F CA 1.400 59.451 58.000 0.085 0.000 1.788 114 F CB -0.844 38.193 39.000 0.061 0.000 0.886 114 F HN 0.503 nan 8.300 nan 0.000 0.305 115 E N 2.298 122.684 120.200 0.310 0.000 2.465 115 E HA 0.399 4.749 4.350 0.000 0.000 0.191 115 E C 1.035 177.742 176.600 0.179 0.000 1.053 115 E CA 0.942 57.453 56.400 0.185 0.000 0.869 115 E CB 0.192 29.972 29.700 0.133 0.000 0.977 115 E HN 0.800 nan 8.360 nan 0.000 0.483 116 G N 1.425 110.361 108.800 0.227 0.000 2.297 116 G HA2 -0.102 3.858 3.960 0.000 0.000 0.209 116 G HA3 -0.102 3.858 3.960 0.000 0.000 0.209 116 G C -0.811 174.206 174.900 0.196 0.000 1.267 116 G CA -0.404 44.846 45.100 0.250 0.000 1.127 116 G HN 0.192 nan 8.290 nan 0.000 0.498 117 I N -2.212 118.437 120.570 0.132 0.000 2.892 117 I HA 0.705 4.875 4.170 0.000 0.000 0.306 117 I C -0.491 175.624 176.117 -0.003 0.000 1.078 117 I CA -1.045 60.257 61.300 0.002 0.000 1.032 117 I CB 2.315 40.192 38.000 -0.204 0.000 1.229 117 I HN 0.547 nan 8.210 nan 0.000 0.435 118 D N 3.124 123.514 120.400 -0.016 0.000 2.487 118 D HA -0.080 4.560 4.640 0.000 0.000 0.243 118 D C 0.785 177.084 176.300 -0.002 0.000 1.154 118 D CA 0.559 54.561 54.000 0.003 0.000 0.876 118 D CB 1.348 42.150 40.800 0.003 0.000 1.161 118 D HN 0.782 nan 8.370 nan 0.000 0.478 119 E N 3.724 123.940 120.200 0.026 0.000 2.204 119 E HA -0.183 4.167 4.350 0.000 0.000 0.195 119 E C 1.792 178.411 176.600 0.031 0.000 0.990 119 E CA 1.186 57.605 56.400 0.032 0.000 0.821 119 E CB 0.153 29.882 29.700 0.047 0.000 0.750 119 E HN 0.471 nan 8.360 nan 0.000 0.477 120 R N -0.676 119.840 120.500 0.027 0.000 2.152 120 R HA -0.086 4.254 4.340 0.000 0.000 0.232 120 R C 2.234 178.566 176.300 0.053 0.000 1.117 120 R CA 1.179 57.296 56.100 0.029 0.000 0.981 120 R CB -0.244 30.055 30.300 -0.000 0.000 0.870 120 R HN 0.107 nan 8.270 nan 0.000 0.451 121 V N 0.239 120.183 119.914 0.049 0.000 2.343 121 V HA -0.217 3.903 4.120 0.000 0.000 0.247 121 V C 2.280 178.477 176.094 0.171 0.000 1.051 121 V CA 1.591 63.975 62.300 0.140 0.000 1.036 121 V CB -0.358 31.494 31.823 0.048 0.000 0.654 121 V HN 0.118 nan 8.190 nan 0.000 0.451 122 V N 0.417 120.360 119.914 0.048 0.000 2.295 122 V HA -0.258 3.862 4.120 0.000 0.000 0.246 122 V C 2.290 178.436 176.094 0.087 0.000 1.049 122 V CA 2.316 64.650 62.300 0.057 0.000 1.024 122 V CB -0.664 31.191 31.823 0.054 0.000 0.648 122 V HN 0.577 nan 8.190 nan 0.000 0.447 123 D N -0.746 119.697 120.400 0.072 0.000 2.103 123 D HA -0.139 4.501 4.640 0.000 0.000 0.199 123 D C 1.905 178.220 176.300 0.025 0.000 0.978 123 D CA 1.130 55.158 54.000 0.048 0.000 0.829 123 D CB -0.394 40.432 40.800 0.043 0.000 0.981 123 D HN 0.418 nan 8.370 nan 0.000 0.464 124 F N 0.505 120.377 119.950 -0.129 0.000 2.126 124 F HA -0.256 4.271 4.527 0.000 0.000 0.299 124 F C 1.644 177.255 175.800 -0.315 0.000 1.096 124 F CA 1.431 59.263 58.000 -0.281 0.000 1.255 124 F CB -0.181 38.536 39.000 -0.471 0.000 0.997 124 F HN -0.052 nan 8.300 nan 0.000 0.479 125 Y N -0.102 120.207 120.300 0.015 0.000 2.457 125 Y HA 0.214 4.764 4.550 0.000 0.000 0.263 125 Y C 0.740 176.588 175.900 -0.087 0.000 1.164 125 Y CA -0.214 57.846 58.100 -0.067 0.000 1.274 125 Y CB -0.410 38.062 38.460 0.021 0.000 1.097 125 Y HN -0.086 nan 8.280 nan 0.000 0.523 126 K N 0.664 121.092 120.400 0.048 0.000 3.148 126 K HA -0.208 4.112 4.320 0.000 0.000 0.267 126 K C -0.749 175.882 176.600 0.051 0.000 0.996 126 K CA 0.186 56.488 56.287 0.026 0.000 0.737 126 K CB -2.026 30.462 32.500 -0.020 0.000 1.308 126 K HN 0.321 nan 8.250 nan 0.000 0.470 127 L N 1.042 122.316 121.223 0.086 0.000 2.540 127 L HA -0.038 4.302 4.340 0.000 0.000 0.276 127 L C 1.198 178.118 176.870 0.084 0.000 1.212 127 L CA 0.293 55.184 54.840 0.084 0.000 0.893 127 L CB 0.262 42.388 42.059 0.111 0.000 1.138 127 L HN 0.340 nan 8.230 nan 0.000 0.491 128 Q N 3.982 123.812 119.800 0.051 0.000 2.296 128 Q HA 0.119 4.459 4.340 0.000 0.000 0.263 128 Q C -0.645 175.401 176.000 0.078 0.000 1.026 128 Q CA -0.340 55.491 55.803 0.046 0.000 0.912 128 Q CB 0.660 29.400 28.738 0.005 0.000 1.198 128 Q HN 0.523 nan 8.270 nan 0.000 0.407 129 E N 2.522 122.771 120.200 0.081 0.000 2.289 129 E HA 0.271 4.621 4.350 0.000 0.000 0.278 129 E C -1.168 175.430 176.600 -0.003 0.000 1.032 129 E CA -0.357 56.071 56.400 0.047 0.000 0.854 129 E CB 1.980 31.718 29.700 0.063 0.000 1.046 129 E HN 0.361 nan 8.360 nan 0.000 0.409 130 V N 2.443 122.322 119.914 -0.059 0.000 2.588 130 V HA 0.429 4.549 4.120 0.000 0.000 0.304 130 V C -1.023 175.012 176.094 -0.097 0.000 1.042 130 V CA -0.384 61.894 62.300 -0.038 0.000 0.877 130 V CB 2.117 33.931 31.823 -0.015 0.000 0.996 130 V HN 0.610 nan 8.190 nan 0.000 0.425 131 S N 5.325 120.990 115.700 -0.057 0.000 2.478 131 S HA 0.449 4.919 4.470 0.000 0.000 0.312 131 S C 0.833 175.402 174.600 -0.052 0.000 1.094 131 S CA -0.502 57.637 58.200 -0.102 0.000 1.081 131 S CB 1.313 64.439 63.200 -0.122 0.000 1.007 131 S HN 0.916 nan 8.310 nan 0.000 0.475 132 I N 2.514 123.033 120.570 -0.085 0.000 3.291 132 I HA 0.499 4.669 4.170 0.000 0.000 0.279 132 I C 0.817 176.885 176.117 -0.080 0.000 1.294 132 I CA 0.124 61.432 61.300 0.013 0.000 1.428 132 I CB -0.476 37.554 38.000 0.051 0.000 1.070 132 I HN 0.643 nan 8.210 nan 0.000 0.478 133 G N 0.833 109.389 108.800 -0.408 0.000 2.325 133 G HA2 0.054 4.014 3.960 0.000 0.000 0.297 133 G HA3 0.054 4.014 3.960 0.000 0.000 0.297 133 G C -1.939 172.416 174.900 -0.909 0.000 1.448 133 G CA -0.534 44.147 45.100 -0.699 0.000 0.838 133 G HN 0.064 nan 8.290 nan 0.000 0.579 134 D N 0.373 120.439 120.400 -0.555 0.000 2.619 134 D HA 0.502 5.142 4.640 0.000 0.000 0.224 134 D C -0.611 175.589 176.300 -0.165 0.000 1.133 134 D CA 0.106 53.932 54.000 -0.289 0.000 1.017 134 D CB -0.724 40.018 40.800 -0.097 0.000 1.077 134 D HN 0.477 nan 8.370 nan 0.000 0.503 135 Y N -1.226 119.068 120.300 -0.010 0.000 2.592 135 Y HA 0.506 5.056 4.550 0.000 0.000 0.334 135 Y C -1.174 174.716 175.900 -0.016 0.000 1.136 135 Y CA -1.609 56.484 58.100 -0.012 0.000 1.042 135 Y CB 0.577 39.029 38.460 -0.013 0.000 1.325 135 Y HN -0.208 nan 8.280 nan 0.000 0.457 136 V N 3.981 123.995 119.914 0.168 0.000 2.383 136 V HA 0.440 4.560 4.120 0.000 0.000 0.275 136 V C 0.083 176.241 176.094 0.106 0.000 1.036 136 V CA -0.582 61.777 62.300 0.098 0.000 0.889 136 V CB 0.908 32.763 31.823 0.055 0.000 0.985 136 V HN 0.728 nan 8.190 nan 0.000 0.459 137 L N 2.817 124.095 121.223 0.092 0.000 2.365 137 L HA 0.428 4.768 4.340 0.000 0.000 0.267 137 L C 1.409 178.293 176.870 0.023 0.000 1.033 137 L CA -0.380 54.495 54.840 0.058 0.000 0.802 137 L CB 1.768 43.869 42.059 0.069 0.000 1.267 137 L HN 0.611 nan 8.230 nan 0.000 0.457 138 S N -0.491 115.208 115.700 -0.003 0.000 2.461 138 S HA 0.147 4.617 4.470 0.000 0.000 0.228 138 S C 0.412 175.007 174.600 -0.007 0.000 1.005 138 S CA 0.762 58.953 58.200 -0.016 0.000 0.942 138 S CB 0.195 63.364 63.200 -0.051 0.000 0.776 138 S HN 0.842 nan 8.310 nan 0.000 0.514 139 G N -0.869 107.935 108.800 0.005 0.000 2.548 139 G HA2 0.468 4.428 3.960 0.000 0.000 0.301 139 G HA3 0.468 4.428 3.960 0.000 0.000 0.301 139 G C 0.277 175.200 174.900 0.039 0.000 1.349 139 G CA -0.112 45.010 45.100 0.037 0.000 0.792 139 G HN 0.059 nan 8.290 nan 0.000 0.481 140 G N -0.865 107.973 108.800 0.064 0.000 2.848 140 G HA2 0.187 4.147 3.960 0.000 0.000 0.208 140 G HA3 0.187 4.147 3.960 0.000 0.000 0.208 140 G C 1.051 176.002 174.900 0.084 0.000 1.152 140 G CA 1.126 46.249 45.100 0.039 0.000 0.789 140 G HN 0.537 nan 8.290 nan 0.000 0.531 141 E N 0.322 120.601 120.200 0.131 0.000 2.077 141 E HA -0.021 4.329 4.350 0.000 0.000 0.193 141 E C 2.424 179.079 176.600 0.091 0.000 0.989 141 E CA 0.512 57.039 56.400 0.211 0.000 0.800 141 E CB -0.215 29.604 29.700 0.199 0.000 0.746 141 E HN 0.383 nan 8.360 nan 0.000 0.452 142 L N 0.014 121.238 121.223 0.001 0.000 2.093 142 L HA -0.140 4.200 4.340 0.000 0.000 0.208 142 L C 2.323 179.181 176.870 -0.021 0.000 1.085 142 L CA 0.960 55.777 54.840 -0.038 0.000 0.755 142 L CB -0.401 41.630 42.059 -0.047 0.000 0.904 142 L HN 0.177 nan 8.230 nan 0.000 0.435 143 A N -0.016 122.797 122.820 -0.011 0.000 1.902 143 A HA -0.190 4.130 4.320 0.000 0.000 0.217 143 A C 2.530 180.055 177.584 -0.098 0.000 1.181 143 A CA 1.690 53.693 52.037 -0.056 0.000 0.623 143 A CB -0.705 18.251 19.000 -0.073 0.000 0.818 143 A HN 0.405 nan 8.150 nan 0.000 0.443 144 A N -0.432 122.378 122.820 -0.018 0.000 1.883 144 A HA -0.191 4.129 4.320 0.000 0.000 0.217 144 A C 2.274 179.846 177.584 -0.020 0.000 1.186 144 A CA 2.010 54.049 52.037 0.002 0.000 0.624 144 A CB -0.602 18.481 19.000 0.138 0.000 0.822 144 A HN 0.547 nan 8.150 nan 0.000 0.444 145 M N -0.897 118.727 119.600 0.041 0.000 2.080 145 M HA -0.160 4.320 4.480 0.000 0.000 0.260 145 M C 2.135 178.375 176.300 -0.101 0.000 1.068 145 M CA 1.619 56.911 55.300 -0.013 0.000 1.109 145 M CB -0.558 32.013 32.600 -0.048 0.000 1.342 145 M HN 0.253 nan 8.290 nan 0.000 0.405 146 V N 0.690 120.543 119.914 -0.102 0.000 2.287 146 V HA -0.287 3.833 4.120 0.000 0.000 0.248 146 V C 2.188 178.184 176.094 -0.163 0.000 1.053 146 V CA 1.939 64.182 62.300 -0.095 0.000 1.027 146 V CB -0.535 31.255 31.823 -0.055 0.000 0.646 146 V HN 0.426 nan 8.190 nan 0.000 0.447 147 I N -0.634 119.722 120.570 -0.357 0.000 2.202 147 I HA -0.242 3.928 4.170 0.000 0.000 0.242 147 I C 2.238 178.176 176.117 -0.297 0.000 1.091 147 I CA 1.723 62.689 61.300 -0.556 0.000 1.368 147 I CB -0.266 37.327 38.000 -0.678 0.000 1.058 147 I HN 0.228 nan 8.210 nan 0.000 0.410 148 I N 0.384 120.702 120.570 -0.420 0.000 2.179 148 I HA -0.310 3.860 4.170 0.000 0.000 0.242 148 I C 2.340 178.126 176.117 -0.551 0.000 1.088 148 I CA 1.490 62.334 61.300 -0.760 0.000 1.357 148 I CB -0.526 37.008 38.000 -0.778 0.000 1.051 148 I HN 0.289 nan 8.210 nan 0.000 0.409 149 D N 0.945 121.145 120.400 -0.333 0.000 2.092 149 D HA -0.185 4.455 4.640 0.000 0.000 0.193 149 D C 2.073 178.277 176.300 -0.160 0.000 0.994 149 D CA 2.106 55.961 54.000 -0.242 0.000 0.828 149 D CB -0.164 40.557 40.800 -0.131 0.000 0.963 149 D HN 0.185 nan 8.370 nan 0.000 0.450 150 T N -0.447 114.079 114.554 -0.048 0.000 2.635 150 T HA -0.212 4.138 4.350 0.000 0.000 0.267 150 T C 2.327 177.052 174.700 0.041 0.000 1.040 150 T CA 1.611 63.749 62.100 0.065 0.000 1.156 150 T CB -0.862 68.192 68.868 0.310 0.000 0.863 150 T HN 0.277 nan 8.240 nan 0.000 0.430 151 C N 0.793 120.126 119.300 0.054 0.000 2.453 151 C HA 0.026 4.486 4.460 0.000 0.000 0.277 151 C C 2.916 177.908 174.990 0.003 0.000 1.262 151 C CA 0.070 59.150 59.018 0.103 0.000 1.718 151 C CB -1.146 26.775 27.740 0.302 0.000 2.031 151 C HN 0.373 nan 8.230 nan 0.000 0.480 152 V N 0.888 120.692 119.914 -0.183 0.000 2.490 152 V HA -0.212 3.908 4.120 0.000 0.000 0.250 152 V C 2.513 178.487 176.094 -0.201 0.000 1.061 152 V CA 1.694 63.798 62.300 -0.325 0.000 1.064 152 V CB -0.719 30.544 31.823 -0.934 0.000 0.670 152 V HN 0.499 nan 8.190 nan 0.000 0.461 153 R N -0.655 119.755 120.500 -0.150 0.000 2.200 153 R HA -0.099 4.241 4.340 0.000 0.000 0.234 153 R C 1.956 178.234 176.300 -0.037 0.000 1.127 153 R CA 1.332 57.384 56.100 -0.080 0.000 0.989 153 R CB -0.226 30.038 30.300 -0.061 0.000 0.869 153 R HN 0.482 nan 8.270 nan 0.000 0.459 154 M N 0.002 119.589 119.600 -0.022 0.000 2.428 154 M HA 0.080 4.560 4.480 0.000 0.000 0.239 154 M C -0.073 176.236 176.300 0.015 0.000 1.121 154 M CA 0.008 55.309 55.300 0.001 0.000 1.019 154 M CB 1.040 33.647 32.600 0.012 0.000 1.485 154 M HN -0.189 nan 8.290 nan 0.000 0.484 155 V N 3.588 123.511 119.914 0.015 0.000 2.485 155 V HA 0.075 4.195 4.120 0.000 0.000 0.287 155 V C -2.020 174.098 176.094 0.040 0.000 1.022 155 V CA -1.159 61.166 62.300 0.041 0.000 1.067 155 V CB -0.239 31.624 31.823 0.068 0.000 0.967 155 V HN 0.123 nan 8.190 nan 0.000 0.479 156 P HA 0.238 nan 4.420 nan 0.000 0.263 156 P C 0.941 178.270 177.300 0.049 0.000 1.195 156 P CA 1.243 64.365 63.100 0.038 0.000 0.762 156 P CB 0.570 32.291 31.700 0.034 0.000 0.799 157 G N 1.297 110.123 108.800 0.044 0.000 2.307 157 G HA2 -0.275 3.685 3.960 0.000 0.000 0.210 157 G HA3 -0.275 3.685 3.960 0.000 0.000 0.210 157 G C 0.927 175.863 174.900 0.059 0.000 1.005 157 G CA 0.131 45.262 45.100 0.052 0.000 0.634 157 G HN 0.377 nan 8.290 nan 0.000 0.496 158 V N 1.571 121.521 119.914 0.059 0.000 2.283 158 V HA 0.160 4.280 4.120 0.000 0.000 0.243 158 V C 1.771 177.887 176.094 0.037 0.000 1.039 158 V CA 1.851 64.187 62.300 0.059 0.000 1.016 158 V CB -0.293 31.547 31.823 0.029 0.000 0.650 158 V HN 0.427 nan 8.190 nan 0.000 0.449 176 Y N 0.297 120.586 120.300 -0.018 0.000 2.562 176 Y HA 0.922 5.472 4.550 0.000 0.000 0.343 176 Y C -2.186 173.722 175.900 0.013 0.000 1.025 176 Y CA -3.151 54.935 58.100 -0.023 0.000 1.082 176 Y CB 1.039 39.499 38.460 0.000 0.000 1.264 176 Y HN 0.316 nan 8.280 nan 0.000 0.478 177 P HA 0.191 nan 4.420 nan 0.000 0.272 177 P C -1.403 176.025 177.300 0.213 0.000 1.223 177 P CA -0.211 62.960 63.100 0.118 0.000 0.784 177 P CB 1.282 33.069 31.700 0.145 0.000 0.923 178 Q N 0.464 120.173 119.800 -0.151 0.000 2.433 178 Q HA 0.585 4.925 4.340 0.000 0.000 0.279 178 Q C -1.243 174.482 176.000 -0.458 0.000 1.105 178 Q CA -0.609 55.155 55.803 -0.065 0.000 0.815 178 Q CB 2.256 30.991 28.738 -0.005 0.000 1.403 178 Q HN 0.441 nan 8.270 nan 0.000 0.435 179 Y N -0.820 119.524 120.300 0.073 0.000 2.544 179 Y HA 0.568 5.118 4.550 0.000 0.000 0.342 179 Y C -0.032 175.866 175.900 -0.003 0.000 1.062 179 Y CA -0.647 57.465 58.100 0.019 0.000 1.023 179 Y CB 2.666 41.132 38.460 0.010 0.000 1.308 179 Y HN 0.632 nan 8.280 nan 0.000 0.457 180 T N 0.813 115.440 114.554 0.123 0.000 2.696 180 T HA 0.504 4.854 4.350 0.000 0.000 0.291 180 T C -1.064 173.659 174.700 0.038 0.000 1.095 180 T CA -1.080 61.055 62.100 0.059 0.000 1.026 180 T CB 0.973 69.850 68.868 0.015 0.000 1.390 180 T HN 0.630 nan 8.240 nan 0.000 0.513 181 R N 1.696 122.206 120.500 0.017 0.000 2.734 181 R HA 0.329 4.669 4.340 0.000 0.000 0.266 181 R C -2.096 174.201 176.300 -0.005 0.000 1.044 181 R CA -1.041 55.068 56.100 0.014 0.000 1.128 181 R CB -0.923 29.384 30.300 0.011 0.000 1.010 181 R HN 0.505 nan 8.270 nan 0.000 0.461 182 P HA 0.168 nan 4.420 nan 0.000 0.279 182 P C -0.045 177.297 177.300 0.070 0.000 1.252 182 P CA -0.473 62.661 63.100 0.057 0.000 0.811 182 P CB 0.956 32.715 31.700 0.098 0.000 1.035 183 A N 0.915 123.766 122.820 0.050 0.000 2.015 183 A HA 0.019 4.339 4.320 0.000 0.000 0.219 183 A C 1.261 178.877 177.584 0.055 0.000 1.163 183 A CA 1.285 53.340 52.037 0.030 0.000 0.646 183 A CB -0.505 18.497 19.000 0.003 0.000 0.806 183 A HN 0.584 nan 8.150 nan 0.000 0.448 184 S N -2.377 113.379 115.700 0.093 0.000 2.547 184 S HA 0.541 5.011 4.470 0.000 0.000 0.281 184 S C -1.893 172.836 174.600 0.216 0.000 1.118 184 S CA -0.461 57.811 58.200 0.121 0.000 0.947 184 S CB 1.160 64.396 63.200 0.062 0.000 1.053 184 S HN 0.611 nan 8.310 nan 0.000 0.482 185 W N 4.983 126.293 121.300 0.017 0.000 3.544 185 W HA 0.450 5.110 4.660 -0.000 0.000 0.326 185 W C -0.530 176.003 176.519 0.023 0.000 1.137 185 W CA -0.695 56.663 57.345 0.022 0.000 1.252 185 W CB 0.457 29.938 29.460 0.035 0.000 1.302 185 W HN 0.866 nan 8.180 nan 0.000 0.467 186 K N 4.688 124.737 120.400 -0.585 0.000 3.071 186 K HA -0.156 4.164 4.320 0.000 0.000 0.262 186 K C 1.123 177.557 176.600 -0.278 0.000 0.977 186 K CA 1.660 57.598 56.287 -0.581 0.000 0.721 186 K CB -1.298 30.573 32.500 -1.048 0.000 1.293 186 K HN 1.467 nan 8.250 nan 0.000 0.475 187 G N -0.610 108.109 108.800 -0.134 0.000 2.162 187 G HA2 -0.344 3.616 3.960 0.000 0.000 0.260 187 G HA3 -0.344 3.616 3.960 0.000 0.000 0.260 187 G C 0.052 174.943 174.900 -0.015 0.000 0.976 187 G CA 0.655 45.718 45.100 -0.061 0.000 0.655 187 G HN 0.329 nan 8.290 nan 0.000 0.533 188 M N 1.153 120.770 119.600 0.028 0.000 2.129 188 M HA 0.430 4.910 4.480 0.000 0.000 0.348 188 M C -0.334 176.036 176.300 0.117 0.000 1.116 188 M CA -0.495 54.863 55.300 0.096 0.000 1.022 188 M CB 1.361 34.073 32.600 0.187 0.000 1.599 188 M HN -0.009 nan 8.290 nan 0.000 0.449 189 E N 2.468 122.700 120.200 0.053 0.000 2.242 189 E HA 0.383 4.733 4.350 0.000 0.000 0.275 189 E C -0.627 175.932 176.600 -0.069 0.000 1.002 189 E CA -0.638 55.764 56.400 0.004 0.000 0.841 189 E CB 2.182 31.866 29.700 -0.027 0.000 1.109 189 E HN 0.365 nan 8.360 nan 0.000 0.394 190 V N 3.842 123.675 119.914 -0.135 0.000 2.740 190 V HA 0.058 4.178 4.120 0.000 0.000 0.303 190 V C -1.997 173.850 176.094 -0.411 0.000 1.054 190 V CA -1.245 60.828 62.300 -0.378 0.000 1.106 190 V CB 0.198 31.847 31.823 -0.291 0.000 0.957 190 V HN 0.517 nan 8.190 nan 0.000 0.486 191 P HA -0.008 nan 4.420 nan 0.000 0.261 191 P C 0.789 177.817 177.300 -0.454 0.000 1.183 191 P CA 0.386 63.194 63.100 -0.486 0.000 0.761 191 P CB 0.435 31.707 31.700 -0.713 0.000 0.785 192 E N 3.016 123.038 120.200 -0.297 0.000 2.118 192 E HA -0.183 4.167 4.350 0.000 0.000 0.195 192 E C 1.662 178.109 176.600 -0.255 0.000 0.992 192 E CA 0.816 57.080 56.400 -0.227 0.000 0.804 192 E CB -0.119 29.496 29.700 -0.143 0.000 0.741 192 E HN 0.220 nan 8.360 nan 0.000 0.458 193 V N 1.025 120.743 119.914 -0.328 0.000 2.370 193 V HA -0.268 3.852 4.120 0.000 0.000 0.252 193 V C 2.000 177.913 176.094 -0.301 0.000 1.068 193 V CA 1.781 63.900 62.300 -0.303 0.000 1.061 193 V CB -0.288 31.328 31.823 -0.345 0.000 0.656 193 V HN 0.347 nan 8.190 nan 0.000 0.455 194 L N -0.751 120.227 121.223 -0.408 0.000 2.456 194 L HA -0.050 4.290 4.340 0.000 0.000 0.224 194 L C 1.853 178.621 176.870 -0.170 0.000 1.148 194 L CA 0.926 55.589 54.840 -0.296 0.000 0.825 194 L CB -0.338 41.514 42.059 -0.345 0.000 0.937 194 L HN 0.351 nan 8.230 nan 0.000 0.450 195 L N -1.239 119.888 121.223 -0.159 0.000 2.693 195 L HA 0.071 4.411 4.340 0.000 0.000 0.235 195 L C 2.140 178.964 176.870 -0.077 0.000 1.127 195 L CA 0.289 55.068 54.840 -0.102 0.000 0.914 195 L CB -0.169 41.830 42.059 -0.100 0.000 1.193 195 L HN 0.228 nan 8.230 nan 0.000 0.502 196 T N -3.839 110.664 114.554 -0.085 0.000 3.100 196 T HA 0.096 4.446 4.350 0.000 0.000 0.253 196 T C 1.645 176.325 174.700 -0.034 0.000 1.118 196 T CA 0.572 62.637 62.100 -0.058 0.000 1.058 196 T CB 0.208 69.038 68.868 -0.062 0.000 0.953 196 T HN 0.388 nan 8.240 nan 0.000 0.515 197 G N 2.026 110.810 108.800 -0.028 0.000 2.180 197 G HA2 -0.310 3.650 3.960 0.000 0.000 0.263 197 G HA3 -0.310 3.650 3.960 0.000 0.000 0.263 197 G C 0.114 175.026 174.900 0.019 0.000 0.989 197 G CA 0.243 45.343 45.100 -0.001 0.000 0.692 197 G HN 0.739 nan 8.290 nan 0.000 0.526 198 N N 0.461 119.163 118.700 0.004 0.000 2.602 198 N HA 0.162 4.902 4.740 0.000 0.000 0.238 198 N C 1.281 176.810 175.510 0.033 0.000 1.084 198 N CA -0.115 52.945 53.050 0.017 0.000 0.952 198 N CB -0.104 38.378 38.487 -0.010 0.000 1.244 198 N HN 0.443 nan 8.380 nan 0.000 0.512 199 H N 2.950 122.011 119.070 -0.015 0.000 2.319 199 H HA -0.123 4.433 4.556 -0.000 0.000 0.299 199 H C 1.442 176.767 175.328 -0.004 0.000 1.092 199 H CA 2.132 58.174 56.048 -0.010 0.000 1.302 199 H CB 0.143 29.902 29.762 -0.005 0.000 1.373 199 H HN 0.647 nan 8.280 nan 0.000 0.497 200 G N 0.987 109.766 108.800 -0.036 0.000 2.491 200 G HA2 -0.254 3.706 3.960 0.000 0.000 0.218 200 G HA3 -0.254 3.706 3.960 0.000 0.000 0.218 200 G C 1.617 176.472 174.900 -0.075 0.000 1.180 200 G CA 0.798 45.857 45.100 -0.067 0.000 0.774 200 G HN 0.417 nan 8.290 nan 0.000 0.562 201 E N 0.280 120.456 120.200 -0.040 0.000 2.204 201 E HA -0.008 4.342 4.350 0.000 0.000 0.194 201 E C 2.571 179.168 176.600 -0.005 0.000 0.989 201 E CA 0.307 56.699 56.400 -0.013 0.000 0.824 201 E CB -0.092 29.602 29.700 -0.010 0.000 0.756 201 E HN 0.542 nan 8.360 nan 0.000 0.477 202 I N 1.406 121.935 120.570 -0.068 0.000 2.202 202 I HA -0.258 3.912 4.170 0.000 0.000 0.242 202 I C 2.881 178.958 176.117 -0.066 0.000 1.091 202 I CA 1.605 62.863 61.300 -0.070 0.000 1.368 202 I CB -0.487 37.446 38.000 -0.112 0.000 1.058 202 I HN 0.106 nan 8.210 nan 0.000 0.410 203 E N 1.650 121.734 120.200 -0.192 0.000 2.038 203 E HA -0.307 4.043 4.350 0.000 0.000 0.195 203 E C 2.104 178.658 176.600 -0.076 0.000 1.000 203 E CA 1.921 58.211 56.400 -0.184 0.000 0.803 203 E CB -0.783 28.761 29.700 -0.261 0.000 0.750 203 E HN 0.490 nan 8.360 nan 0.000 0.448 204 K N -1.386 118.993 120.400 -0.035 0.000 2.044 204 K HA -0.191 4.129 4.320 0.000 0.000 0.210 204 K C 2.111 178.730 176.600 0.031 0.000 1.049 204 K CA 1.733 58.020 56.287 -0.000 0.000 0.927 204 K CB -0.392 32.120 32.500 0.021 0.000 0.713 204 K HN 0.644 nan 8.250 nan 0.000 0.443 205 W N 1.785 123.024 121.300 -0.101 0.000 2.358 205 W HA -0.152 4.508 4.660 -0.000 0.000 0.303 205 W C 2.001 178.463 176.519 -0.094 0.000 1.208 205 W CA 1.343 58.639 57.345 -0.082 0.000 1.274 205 W CB 0.044 29.456 29.460 -0.080 0.000 1.138 205 W HN -0.069 nan 8.180 nan 0.000 0.515 206 R N -0.265 120.266 120.500 0.051 0.000 2.092 206 R HA -0.069 4.271 4.340 0.000 0.000 0.231 206 R C 2.389 178.575 176.300 -0.191 0.000 1.119 206 R CA 1.404 57.370 56.100 -0.222 0.000 0.970 206 R CB -0.400 29.580 30.300 -0.534 0.000 0.864 206 R HN 0.153 nan 8.270 nan 0.000 0.440 207 R N 0.377 120.802 120.500 -0.126 0.000 2.070 207 R HA -0.078 4.262 4.340 0.000 0.000 0.233 207 R C 1.859 178.087 176.300 -0.121 0.000 1.137 207 R CA 1.561 57.613 56.100 -0.080 0.000 0.945 207 R CB -0.204 30.064 30.300 -0.053 0.000 0.845 207 R HN 0.208 nan 8.270 nan 0.000 0.430 208 N N 0.263 118.857 118.700 -0.177 0.000 2.289 208 N HA -0.121 4.619 4.740 0.000 0.000 0.184 208 N C 1.321 176.663 175.510 -0.281 0.000 1.016 208 N CA 1.327 54.255 53.050 -0.203 0.000 0.872 208 N CB -0.100 38.270 38.487 -0.194 0.000 0.973 208 N HN 0.241 nan 8.380 nan 0.000 0.433 209 A N -0.350 122.204 122.820 -0.444 0.000 2.123 209 A HA 0.120 4.440 4.320 0.000 0.000 0.214 209 A C 1.700 179.165 177.584 -0.198 0.000 1.152 209 A CA 0.341 52.112 52.037 -0.444 0.000 0.728 209 A CB -0.021 18.469 19.000 -0.851 0.000 0.814 209 A HN 0.095 nan 8.150 nan 0.000 0.464 210 S N -0.056 115.572 115.700 -0.120 0.000 2.767 210 S HA 0.441 4.911 4.470 0.000 0.000 0.253 210 S C -0.230 174.341 174.600 -0.049 0.000 1.082 210 S CA 0.148 58.326 58.200 -0.037 0.000 1.148 210 S CB -1.155 62.061 63.200 0.027 0.000 0.808 210 S HN 0.543 nan 8.310 nan 0.000 0.466 211 L N 0.000 121.180 121.223 -0.071 0.000 2.949 211 L HA 0.000 4.340 4.340 0.000 0.000 0.249 211 L CA 0.000 54.807 54.840 -0.055 0.000 0.813 211 L CB 0.000 42.030 42.059 -0.048 0.000 0.961 211 L HN 0.000 nan 8.230 nan 0.000 0.502