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 3l0g_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKISFSEIIH NALKEDLGDK GDITTNSILI NEKVNFAINT RENLVVCGIP DATA SEQUENCE ILEEVFNMNK EHVKYEIHKK DGDITGKNST LVSGEALAIY LLPIERVILN DATA SEQUENCE FIQHASGIAS ITRQFVDEVS GTKVKIRSTR KTTPGLRMLD KYSVCIGGGE DATA SEQUENCE SYRDNLCDGV LIKDNHIASC GSITLAIQRL RKNLKNEYIA IECDNISQVE DATA SEQUENCE ESLSNNVDMI LLDNMSISEI KKAVDIVNGK SVLEVSGcVN IRNVRNIALT DATA SEQUENCE GVDYISIGcI TNSFQNKDIG LDIE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.255 176.300 -0.075 0.000 1.140 1 M CA 0.000 55.264 55.300 -0.060 0.000 0.988 1 M CB 0.000 32.558 32.600 -0.070 0.000 1.302 2 K N 1.456 121.808 120.400 -0.079 0.000 2.440 2 K HA 0.437 4.757 4.320 -0.000 0.000 0.270 2 K C -0.302 176.190 176.600 -0.181 0.000 0.980 2 K CA -0.103 56.122 56.287 -0.103 0.000 0.953 2 K CB 0.235 32.681 32.500 -0.090 0.000 0.925 2 K HN 0.723 nan 8.250 nan 0.000 0.497 3 I N 0.929 121.345 120.570 -0.255 0.000 2.815 3 I HA 0.024 4.194 4.170 -0.000 0.000 0.291 3 I C 0.548 176.297 176.117 -0.613 0.000 1.209 3 I CA 0.601 61.638 61.300 -0.440 0.000 1.431 3 I CB 0.774 38.428 38.000 -0.577 0.000 1.351 3 I HN 0.654 nan 8.210 nan 0.000 0.585 4 S N 5.937 121.303 115.700 -0.557 0.000 2.437 4 S HA 0.455 4.925 4.470 -0.000 0.000 0.305 4 S C 0.018 174.292 174.600 -0.543 0.000 1.109 4 S CA -0.621 57.292 58.200 -0.478 0.000 1.099 4 S CB 0.580 63.638 63.200 -0.237 0.000 1.004 4 S HN 0.517 nan 8.310 nan 0.000 0.475 5 F N 2.549 122.395 119.950 -0.174 0.000 2.664 5 F HA 0.271 4.798 4.527 -0.000 0.000 0.303 5 F C 2.162 177.870 175.800 -0.154 0.000 1.092 5 F CA -0.273 57.606 58.000 -0.202 0.000 1.305 5 F CB -0.206 38.605 39.000 -0.316 0.000 1.054 5 F HN 0.482 nan 8.300 nan 0.000 0.565 6 S N 0.011 115.714 115.700 0.006 0.000 2.368 6 S HA -0.231 4.239 4.470 -0.000 0.000 0.225 6 S C 2.102 176.732 174.600 0.051 0.000 1.030 6 S CA 1.536 59.745 58.200 0.016 0.000 0.999 6 S CB -0.197 62.995 63.200 -0.013 0.000 0.844 6 S HN 0.547 nan 8.310 nan 0.000 0.459 7 E N 1.271 121.495 120.200 0.040 0.000 2.047 7 E HA -0.151 4.199 4.350 -0.000 0.000 0.191 7 E C 2.146 178.823 176.600 0.128 0.000 0.987 7 E CA 1.394 57.837 56.400 0.071 0.000 0.799 7 E CB -0.253 29.469 29.700 0.037 0.000 0.752 7 E HN 0.700 nan 8.360 nan 0.000 0.449 8 I N -1.305 119.337 120.570 0.120 0.000 2.394 8 I HA -0.174 3.996 4.170 -0.000 0.000 0.251 8 I C 2.201 178.467 176.117 0.249 0.000 1.136 8 I CA 0.981 62.389 61.300 0.179 0.000 1.425 8 I CB -0.341 37.778 38.000 0.198 0.000 1.079 8 I HN 0.070 nan 8.210 nan 0.000 0.425 9 I N 1.428 122.069 120.570 0.119 0.000 2.142 9 I HA -0.325 3.845 4.170 -0.000 0.000 0.240 9 I C 2.828 179.050 176.117 0.175 0.000 1.078 9 I CA 2.141 63.517 61.300 0.126 0.000 1.343 9 I CB -0.694 37.303 38.000 -0.005 0.000 1.046 9 I HN 0.362 nan 8.210 nan 0.000 0.405 10 H N 1.138 120.250 119.070 0.071 0.000 2.352 10 H HA -0.155 4.401 4.556 -0.000 0.000 0.299 10 H C 1.946 177.311 175.328 0.061 0.000 1.097 10 H CA 2.313 58.396 56.048 0.057 0.000 1.311 10 H CB -0.175 29.609 29.762 0.037 0.000 1.377 10 H HN 0.347 nan 8.280 nan 0.000 0.504 11 N N -0.427 118.323 118.700 0.084 0.000 2.188 11 N HA -0.103 4.637 4.740 -0.000 0.000 0.184 11 N C 1.989 177.482 175.510 -0.028 0.000 1.018 11 N CA 0.677 53.735 53.050 0.013 0.000 0.858 11 N CB -0.088 38.448 38.487 0.082 0.000 0.989 11 N HN 0.446 nan 8.380 nan 0.000 0.426 12 A N 1.267 124.111 122.820 0.040 0.000 1.898 12 A HA -0.057 4.263 4.320 -0.000 0.000 0.216 12 A C 2.143 179.699 177.584 -0.048 0.000 1.181 12 A CA 0.916 52.941 52.037 -0.021 0.000 0.620 12 A CB -0.667 18.326 19.000 -0.011 0.000 0.819 12 A HN 0.135 nan 8.150 nan 0.000 0.442 13 L N -0.507 120.697 121.223 -0.031 0.000 1.994 13 L HA -0.226 4.114 4.340 -0.000 0.000 0.208 13 L C 2.629 179.423 176.870 -0.126 0.000 1.071 13 L CA 2.093 56.893 54.840 -0.066 0.000 0.745 13 L CB -0.467 41.563 42.059 -0.047 0.000 0.892 13 L HN 0.460 nan 8.230 nan 0.000 0.431 14 K N 0.588 120.847 120.400 -0.235 0.000 2.032 14 K HA -0.260 4.060 4.320 -0.000 0.000 0.209 14 K C 2.078 178.610 176.600 -0.113 0.000 1.048 14 K CA 1.991 58.148 56.287 -0.216 0.000 0.927 14 K CB -0.110 32.201 32.500 -0.315 0.000 0.712 14 K HN 0.502 nan 8.250 nan 0.000 0.441 15 E N -0.397 119.745 120.200 -0.097 0.000 2.153 15 E HA -0.230 4.120 4.350 -0.000 0.000 0.194 15 E C 1.310 177.871 176.600 -0.064 0.000 0.988 15 E CA 1.650 58.008 56.400 -0.069 0.000 0.811 15 E CB -0.084 29.577 29.700 -0.065 0.000 0.746 15 E HN 0.279 nan 8.360 nan 0.000 0.466 16 D N -0.082 120.277 120.400 -0.069 0.000 2.301 16 D HA 0.095 4.735 4.640 -0.000 0.000 0.206 16 D C 1.767 178.038 176.300 -0.049 0.000 0.979 16 D CA 0.505 54.470 54.000 -0.059 0.000 0.874 16 D CB 0.310 41.074 40.800 -0.061 0.000 0.968 16 D HN 0.240 nan 8.370 nan 0.000 0.510 17 L N -1.094 120.098 121.223 -0.052 0.000 2.609 17 L HA 0.338 4.678 4.340 -0.000 0.000 0.230 17 L C 1.600 178.447 176.870 -0.039 0.000 1.087 17 L CA 0.169 54.983 54.840 -0.043 0.000 0.874 17 L CB -0.045 41.992 42.059 -0.037 0.000 1.114 17 L HN 0.094 nan 8.230 nan 0.000 0.488 18 G N 1.129 109.902 108.800 -0.045 0.000 2.602 18 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.306 18 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.306 18 G C 0.314 175.201 174.900 -0.022 0.000 1.301 18 G CA 0.648 45.728 45.100 -0.034 0.000 0.974 18 G HN 0.282 nan 8.290 nan 0.000 0.547 19 D N 0.089 120.481 120.400 -0.014 0.000 2.338 19 D HA 0.078 4.718 4.640 -0.000 0.000 0.208 19 D C 2.326 178.621 176.300 -0.009 0.000 0.997 19 D CA 0.926 54.923 54.000 -0.006 0.000 0.880 19 D CB 0.126 40.925 40.800 -0.001 0.000 0.980 19 D HN 0.548 nan 8.370 nan 0.000 0.509 20 K N 0.734 121.125 120.400 -0.015 0.000 2.400 20 K HA 0.270 4.590 4.320 -0.000 0.000 0.194 20 K C 1.176 177.761 176.600 -0.025 0.000 1.033 20 K CA 0.378 56.654 56.287 -0.018 0.000 1.021 20 K CB 0.766 33.254 32.500 -0.019 0.000 0.808 20 K HN 0.085 nan 8.250 nan 0.000 0.505 21 G N 2.330 111.113 108.800 -0.027 0.000 2.698 21 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.233 21 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.233 21 G C -1.032 173.843 174.900 -0.040 0.000 1.352 21 G CA -0.255 44.824 45.100 -0.035 0.000 0.879 21 G HN 0.323 nan 8.290 nan 0.000 0.567 22 D N 1.193 121.562 120.400 -0.050 0.000 2.435 22 D HA 0.283 4.923 4.640 -0.000 0.000 0.230 22 D C 2.091 178.360 176.300 -0.052 0.000 1.215 22 D CA 0.095 54.065 54.000 -0.051 0.000 0.947 22 D CB -0.363 40.401 40.800 -0.059 0.000 1.048 22 D HN 0.724 nan 8.370 nan 0.000 0.512 23 I N 0.487 121.032 120.570 -0.042 0.000 2.361 23 I HA -0.196 3.974 4.170 -0.000 0.000 0.251 23 I C 1.351 177.445 176.117 -0.039 0.000 1.133 23 I CA 0.760 62.037 61.300 -0.039 0.000 1.413 23 I CB -0.428 37.553 38.000 -0.031 0.000 1.073 23 I HN 0.069 nan 8.210 nan 0.000 0.424 24 T N 1.024 115.555 114.554 -0.037 0.000 2.701 24 T HA -0.125 4.225 4.350 -0.000 0.000 0.263 24 T C 1.906 176.580 174.700 -0.042 0.000 1.040 24 T CA 2.311 64.390 62.100 -0.035 0.000 1.147 24 T CB -0.565 68.285 68.868 -0.030 0.000 0.865 24 T HN 0.434 nan 8.240 nan 0.000 0.426 25 T N 2.258 116.781 114.554 -0.051 0.000 2.746 25 T HA -0.076 4.274 4.350 -0.000 0.000 0.267 25 T C 1.882 176.535 174.700 -0.078 0.000 1.039 25 T CA 1.277 63.339 62.100 -0.064 0.000 1.142 25 T CB -0.519 68.302 68.868 -0.078 0.000 0.866 25 T HN 0.486 nan 8.240 nan 0.000 0.444 26 N N 0.490 119.140 118.700 -0.084 0.000 2.459 26 N HA 0.001 4.741 4.740 -0.000 0.000 0.181 26 N C 1.614 177.083 175.510 -0.069 0.000 1.046 26 N CA 0.578 53.571 53.050 -0.094 0.000 0.904 26 N CB 0.084 38.515 38.487 -0.093 0.000 0.964 26 N HN 0.187 nan 8.380 nan 0.000 0.444 27 S N -0.157 115.512 115.700 -0.053 0.000 2.524 27 S HA 0.230 4.699 4.470 -0.000 0.000 0.216 27 S C 1.560 176.139 174.600 -0.035 0.000 0.987 27 S CA 0.170 58.346 58.200 -0.040 0.000 0.909 27 S CB 0.433 63.613 63.200 -0.032 0.000 0.781 27 S HN 0.265 nan 8.310 nan 0.000 0.521 28 I N 0.158 120.705 120.570 -0.039 0.000 3.445 28 I HA 0.233 4.403 4.170 -0.000 0.000 0.288 28 I C 0.036 176.133 176.117 -0.033 0.000 1.198 28 I CA 0.465 61.747 61.300 -0.031 0.000 1.417 28 I CB 0.335 38.319 38.000 -0.027 0.000 1.205 28 I HN 0.061 nan 8.210 nan 0.000 0.448 29 L N 0.767 121.962 121.223 -0.046 0.000 2.334 29 L HA 0.445 4.785 4.340 -0.000 0.000 0.275 29 L C 0.143 176.981 176.870 -0.054 0.000 1.036 29 L CA -0.236 54.576 54.840 -0.046 0.000 0.807 29 L CB 2.242 44.268 42.059 -0.055 0.000 1.231 29 L HN 0.055 nan 8.230 nan 0.000 0.438 30 I N 0.471 121.018 120.570 -0.037 0.000 4.701 30 I HA 0.187 4.357 4.170 -0.000 0.000 0.247 30 I C 0.594 176.699 176.117 -0.020 0.000 0.922 30 I CA -0.317 60.964 61.300 -0.031 0.000 2.200 30 I CB 0.206 38.197 38.000 -0.015 0.000 1.517 30 I HN 0.513 nan 8.210 nan 0.000 0.478 31 N N 1.010 119.711 118.700 0.001 0.000 2.235 31 N HA 0.165 4.905 4.740 -0.000 0.000 0.231 31 N C -0.673 174.854 175.510 0.029 0.000 1.177 31 N CA 0.007 53.070 53.050 0.022 0.000 0.874 31 N CB 0.527 39.031 38.487 0.027 0.000 1.097 31 N HN 0.260 nan 8.380 nan 0.000 0.518 32 E N 1.661 121.873 120.200 0.019 0.000 2.417 32 E HA 0.182 4.532 4.350 -0.000 0.000 0.261 32 E C 0.607 177.232 176.600 0.041 0.000 1.000 32 E CA 0.404 56.819 56.400 0.025 0.000 0.919 32 E CB 0.328 30.037 29.700 0.016 0.000 0.955 32 E HN 0.197 nan 8.360 nan 0.000 0.455 33 K N 1.520 121.948 120.400 0.048 0.000 2.159 33 K HA 0.666 4.986 4.320 -0.000 0.000 0.266 33 K C -0.484 176.155 176.600 0.065 0.000 0.975 33 K CA -0.620 55.705 56.287 0.063 0.000 0.865 33 K CB 1.169 33.706 32.500 0.061 0.000 1.087 33 K HN 0.506 nan 8.250 nan 0.000 0.446 34 V N -0.827 119.140 119.914 0.088 0.000 2.789 34 V HA 0.608 4.728 4.120 -0.000 0.000 0.311 34 V C -0.796 175.387 176.094 0.150 0.000 1.073 34 V CA -1.487 60.875 62.300 0.103 0.000 0.921 34 V CB 1.945 33.829 31.823 0.103 0.000 1.009 34 V HN 0.759 nan 8.190 nan 0.000 0.426 35 N N 3.592 122.360 118.700 0.114 0.000 2.488 35 N HA 0.613 5.353 4.740 -0.000 0.000 0.274 35 N C -0.697 174.911 175.510 0.163 0.000 1.111 35 N CA 0.001 53.107 53.050 0.093 0.000 0.974 35 N CB 1.278 39.780 38.487 0.025 0.000 1.089 35 N HN 0.880 nan 8.380 nan 0.000 0.465 36 F N -0.588 119.381 119.950 0.032 0.000 2.603 36 F HA 0.906 5.433 4.527 -0.000 0.000 0.317 36 F C -0.989 174.856 175.800 0.074 0.000 1.066 36 F CA -1.367 56.661 58.000 0.045 0.000 0.941 36 F CB 1.318 40.338 39.000 0.032 0.000 1.291 36 F HN 0.416 nan 8.300 nan 0.000 0.472 37 A N 2.986 125.935 122.820 0.214 0.000 2.455 37 A HA 0.719 5.039 4.320 -0.000 0.000 0.300 37 A C -1.577 176.175 177.584 0.280 0.000 1.040 37 A CA -0.725 51.405 52.037 0.155 0.000 0.697 37 A CB 1.252 20.297 19.000 0.074 0.000 1.265 37 A HN 0.733 nan 8.150 nan 0.000 0.407 38 I N 3.092 123.835 120.570 0.289 0.000 2.297 38 I HA 0.268 4.438 4.170 -0.000 0.000 0.291 38 I C -0.746 175.467 176.117 0.160 0.000 1.033 38 I CA -0.368 61.072 61.300 0.234 0.000 1.253 38 I CB 0.708 38.857 38.000 0.248 0.000 1.396 38 I HN 0.515 nan 8.210 nan 0.000 0.476 39 N N 4.157 122.931 118.700 0.123 0.000 2.314 39 N HA 0.268 5.008 4.740 -0.000 0.000 0.294 39 N C -0.033 175.522 175.510 0.076 0.000 1.029 39 N CA -0.378 52.728 53.050 0.092 0.000 0.845 39 N CB 2.316 40.850 38.487 0.077 0.000 1.321 39 N HN 0.565 nan 8.380 nan 0.000 0.481 40 T N -0.241 114.352 114.554 0.066 0.000 2.926 40 T HA 0.216 4.566 4.350 -0.000 0.000 0.307 40 T C 0.812 175.539 174.700 0.045 0.000 1.059 40 T CA -0.207 61.926 62.100 0.054 0.000 1.122 40 T CB 0.900 69.797 68.868 0.049 0.000 0.972 40 T HN 0.294 nan 8.240 nan 0.000 0.545 41 R N 1.268 121.792 120.500 0.040 0.000 2.509 41 R HA 0.311 4.651 4.340 -0.000 0.000 0.300 41 R C 0.325 176.642 176.300 0.028 0.000 0.985 41 R CA -0.112 56.008 56.100 0.033 0.000 1.092 41 R CB -0.497 29.822 30.300 0.031 0.000 1.237 41 R HN 0.990 nan 8.270 nan 0.000 0.546 42 E N -0.907 119.310 120.200 0.029 0.000 2.427 42 E HA 0.246 4.596 4.350 -0.000 0.000 0.279 42 E C -1.371 175.244 176.600 0.025 0.000 1.120 42 E CA -1.017 55.398 56.400 0.025 0.000 0.869 42 E CB 0.083 29.798 29.700 0.024 0.000 1.393 42 E HN -0.283 nan 8.360 nan 0.000 0.443 43 N N 0.243 118.955 118.700 0.020 0.000 2.407 43 N HA 0.415 5.155 4.740 -0.000 0.000 0.250 43 N C -0.625 174.899 175.510 0.022 0.000 1.236 43 N CA 0.349 53.411 53.050 0.019 0.000 0.879 43 N CB 0.108 38.602 38.487 0.013 0.000 1.088 43 N HN 0.531 nan 8.380 nan 0.000 0.450 44 L N -2.135 119.101 121.223 0.023 0.000 2.869 44 L HA 0.506 4.846 4.340 -0.000 0.000 0.265 44 L C -1.055 175.826 176.870 0.019 0.000 1.011 44 L CA -1.160 53.694 54.840 0.023 0.000 0.913 44 L CB 0.757 42.835 42.059 0.032 0.000 1.490 44 L HN 0.069 nan 8.230 nan 0.000 0.410 45 V N 1.643 121.565 119.914 0.012 0.000 2.406 45 V HA 0.419 4.539 4.120 -0.000 0.000 0.272 45 V C 0.342 176.442 176.094 0.010 0.000 1.043 45 V CA -0.614 61.690 62.300 0.005 0.000 0.915 45 V CB 1.316 33.133 31.823 -0.009 0.000 0.988 45 V HN 0.590 nan 8.190 nan 0.000 0.466 46 V N 4.853 124.778 119.914 0.019 0.000 2.585 46 V HA 0.151 4.271 4.120 -0.000 0.000 0.296 46 V C 0.277 176.386 176.094 0.024 0.000 1.035 46 V CA 0.220 62.538 62.300 0.030 0.000 1.084 46 V CB 0.877 32.725 31.823 0.043 0.000 0.953 46 V HN 1.031 nan 8.190 nan 0.000 0.483 47 C N 3.954 123.275 119.300 0.035 0.000 2.891 47 C HA 0.722 5.182 4.460 -0.000 0.000 0.342 47 C C 0.750 175.779 174.990 0.064 0.000 1.126 47 C CA 0.325 59.374 59.018 0.051 0.000 1.322 47 C CB 0.884 28.634 27.740 0.016 0.000 1.763 47 C HN 1.374 nan 8.230 nan 0.000 0.491 48 G N 4.635 113.483 108.800 0.079 0.000 2.179 48 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.220 48 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.220 48 G C 0.608 175.447 174.900 -0.101 0.000 0.990 48 G CA 0.319 45.381 45.100 -0.064 0.000 0.646 48 G HN 0.691 nan 8.290 nan 0.000 0.517 49 I N 1.232 121.792 120.570 -0.016 0.000 2.264 49 I HA -0.094 4.076 4.170 -0.000 0.000 0.248 49 I C 0.214 176.297 176.117 -0.055 0.000 1.111 49 I CA 1.876 63.161 61.300 -0.026 0.000 1.382 49 I CB -1.846 36.175 38.000 0.036 0.000 1.060 49 I HN 0.129 nan 8.210 nan 0.000 0.418 50 P HA -0.092 nan 4.420 nan 0.000 0.220 50 P C 2.067 179.308 177.300 -0.098 0.000 1.148 50 P CA 1.255 64.352 63.100 -0.006 0.000 0.803 50 P CB 0.057 31.817 31.700 0.100 0.000 0.782 51 I N -1.286 119.121 120.570 -0.272 0.000 2.286 51 I HA -0.183 3.987 4.170 -0.000 0.000 0.245 51 I C 2.322 178.244 176.117 -0.326 0.000 1.104 51 I CA 0.942 62.010 61.300 -0.386 0.000 1.397 51 I CB -0.516 37.065 38.000 -0.698 0.000 1.072 51 I HN -0.099 nan 8.210 nan 0.000 0.417 52 L N 0.817 121.839 121.223 -0.335 0.000 2.042 52 L HA -0.264 4.076 4.340 -0.000 0.000 0.210 52 L C 2.480 178.999 176.870 -0.584 0.000 1.076 52 L CA 1.804 56.334 54.840 -0.516 0.000 0.749 52 L CB -0.306 41.485 42.059 -0.447 0.000 0.893 52 L HN 0.245 nan 8.230 nan 0.000 0.432 53 E N -0.372 119.651 120.200 -0.295 0.000 2.085 53 E HA -0.317 4.033 4.350 -0.000 0.000 0.194 53 E C 2.049 178.611 176.600 -0.062 0.000 0.994 53 E CA 1.663 57.990 56.400 -0.122 0.000 0.801 53 E CB -0.158 29.590 29.700 0.080 0.000 0.743 53 E HN 0.610 nan 8.360 nan 0.000 0.453 54 E N 0.580 120.734 120.200 -0.078 0.000 2.072 54 E HA -0.158 4.192 4.350 -0.000 0.000 0.191 54 E C 2.156 178.741 176.600 -0.026 0.000 0.985 54 E CA 0.990 57.375 56.400 -0.026 0.000 0.801 54 E CB 0.221 29.904 29.700 -0.029 0.000 0.750 54 E HN 0.034 nan 8.360 nan 0.000 0.452 55 V N 0.825 120.678 119.914 -0.101 0.000 2.295 55 V HA -0.247 3.873 4.120 -0.000 0.000 0.246 55 V C 2.147 178.280 176.094 0.065 0.000 1.049 55 V CA 1.573 63.842 62.300 -0.052 0.000 1.024 55 V CB -0.651 31.099 31.823 -0.121 0.000 0.648 55 V HN 0.293 nan 8.190 nan 0.000 0.447 56 F N 1.134 121.002 119.950 -0.136 0.000 2.171 56 F HA -0.118 4.409 4.527 -0.000 0.000 0.300 56 F C 2.222 178.019 175.800 -0.004 0.000 1.090 56 F CA 1.214 59.117 58.000 -0.160 0.000 1.293 56 F CB -1.483 37.198 39.000 -0.532 0.000 1.013 56 F HN 0.303 nan 8.300 nan 0.000 0.486 57 N N -0.409 118.422 118.700 0.218 0.000 2.459 57 N HA -0.128 4.612 4.740 -0.000 0.000 0.181 57 N C 1.694 177.273 175.510 0.114 0.000 1.046 57 N CA 0.478 53.643 53.050 0.191 0.000 0.904 57 N CB -0.193 38.394 38.487 0.166 0.000 0.964 57 N HN 0.251 nan 8.380 nan 0.000 0.444 58 M N 0.263 119.925 119.600 0.103 0.000 2.296 58 M HA -0.052 4.428 4.480 -0.000 0.000 0.265 58 M C 0.163 176.508 176.300 0.075 0.000 1.064 58 M CA 1.029 56.379 55.300 0.083 0.000 1.109 58 M CB 0.119 32.773 32.600 0.090 0.000 1.396 58 M HN 0.101 nan 8.290 nan 0.000 0.430 59 N N 0.426 119.176 118.700 0.083 0.000 2.610 59 N HA 0.133 4.873 4.740 -0.000 0.000 0.309 59 N C 1.024 176.514 175.510 -0.033 0.000 1.536 59 N CA 0.093 53.159 53.050 0.027 0.000 0.954 59 N CB 0.478 39.016 38.487 0.085 0.000 1.310 59 N HN 0.255 nan 8.380 nan 0.000 0.502 60 K N 0.729 121.110 120.400 -0.031 0.000 2.147 60 K HA -0.118 4.202 4.320 -0.000 0.000 0.205 60 K C 1.981 178.501 176.600 -0.133 0.000 1.049 60 K CA 1.737 58.010 56.287 -0.023 0.000 0.936 60 K CB -1.075 31.427 32.500 0.003 0.000 0.722 60 K HN 0.485 nan 8.250 nan 0.000 0.446 61 E N 0.476 120.489 120.200 -0.312 0.000 2.204 61 E HA -0.169 4.181 4.350 -0.000 0.000 0.194 61 E C 1.770 178.059 176.600 -0.518 0.000 0.989 61 E CA 1.280 57.389 56.400 -0.485 0.000 0.824 61 E CB -0.514 28.734 29.700 -0.754 0.000 0.756 61 E HN 0.891 nan 8.360 nan 0.000 0.477 62 H N -2.042 116.914 119.070 -0.190 0.000 2.893 62 H HA 0.412 4.968 4.556 -0.000 0.000 0.270 62 H C -0.521 174.754 175.328 -0.089 0.000 1.095 62 H CA 0.162 56.090 56.048 -0.199 0.000 1.186 62 H CB 1.179 30.622 29.762 -0.531 0.000 1.562 62 H HN 0.208 nan 8.280 nan 0.000 0.536 63 V N 1.383 121.308 119.914 0.017 0.000 2.524 63 V HA 0.523 4.643 4.120 -0.000 0.000 0.297 63 V C -0.043 176.112 176.094 0.103 0.000 1.035 63 V CA -0.964 61.345 62.300 0.015 0.000 0.867 63 V CB 1.449 33.189 31.823 -0.137 0.000 1.004 63 V HN 0.324 nan 8.190 nan 0.000 0.426 64 K N 4.111 124.591 120.400 0.133 0.000 2.323 64 K HA 0.876 5.196 4.320 -0.000 0.000 0.259 64 K C -1.102 175.602 176.600 0.173 0.000 0.947 64 K CA -0.576 55.775 56.287 0.106 0.000 0.819 64 K CB 1.833 34.351 32.500 0.030 0.000 1.109 64 K HN 1.098 nan 8.250 nan 0.000 0.429 65 Y N -1.430 118.878 120.300 0.014 0.000 2.625 65 Y HA 0.793 5.343 4.550 -0.000 0.000 0.338 65 Y C -0.604 175.284 175.900 -0.021 0.000 1.123 65 Y CA -1.388 56.718 58.100 0.010 0.000 1.046 65 Y CB 1.966 40.534 38.460 0.179 0.000 1.299 65 Y HN 0.520 nan 8.280 nan 0.000 0.464 66 E N 1.880 122.056 120.200 -0.040 0.000 2.256 66 E HA 0.482 4.832 4.350 -0.000 0.000 0.268 66 E C -1.534 174.884 176.600 -0.303 0.000 0.877 66 E CA -0.654 55.615 56.400 -0.217 0.000 0.757 66 E CB 1.362 30.932 29.700 -0.217 0.000 1.183 66 E HN 0.658 nan 8.360 nan 0.000 0.418 67 I N 5.142 125.612 120.570 -0.167 0.000 2.441 67 I HA 0.115 4.285 4.170 -0.000 0.000 0.287 67 I C 0.805 176.745 176.117 -0.293 0.000 1.049 67 I CA 0.075 61.301 61.300 -0.122 0.000 1.381 67 I CB 0.655 38.687 38.000 0.053 0.000 1.409 67 I HN 0.715 nan 8.210 nan 0.000 0.523 68 H N 4.460 123.585 119.070 0.092 0.000 2.885 68 H HA 0.305 4.860 4.556 -0.000 0.000 0.260 68 H C -0.070 175.290 175.328 0.054 0.000 0.985 68 H CA 0.115 56.198 56.048 0.058 0.000 1.210 68 H CB 1.128 30.918 29.762 0.046 0.000 1.466 68 H HN 0.369 nan 8.280 nan 0.000 0.493 69 K N 1.097 121.585 120.400 0.147 0.000 2.422 69 K HA 0.555 4.875 4.320 -0.000 0.000 0.251 69 K C 0.132 176.781 176.600 0.082 0.000 0.933 69 K CA -0.485 55.864 56.287 0.105 0.000 0.798 69 K CB 2.524 35.083 32.500 0.098 0.000 1.238 69 K HN 0.131 nan 8.250 nan 0.000 0.428 70 K N 0.983 121.425 120.400 0.070 0.000 2.185 70 K HA 0.387 4.707 4.320 -0.000 0.000 0.240 70 K C -0.523 176.114 176.600 0.063 0.000 0.983 70 K CA -0.662 55.666 56.287 0.068 0.000 0.873 70 K CB 0.282 32.820 32.500 0.063 0.000 1.118 70 K HN 0.535 nan 8.250 nan 0.000 0.441 71 D N 0.482 120.927 120.400 0.076 0.000 2.493 71 D HA 0.367 5.007 4.640 -0.000 0.000 0.240 71 D C 1.346 177.663 176.300 0.028 0.000 1.142 71 D CA 2.240 56.280 54.000 0.066 0.000 0.872 71 D CB 0.630 41.509 40.800 0.132 0.000 1.173 71 D HN 1.001 nan 8.370 nan 0.000 0.467 72 G N 2.452 111.253 108.800 0.001 0.000 2.234 72 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.235 72 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.235 72 G C 0.036 174.939 174.900 0.005 0.000 0.997 72 G CA -0.236 44.856 45.100 -0.012 0.000 0.623 72 G HN 0.543 nan 8.290 nan 0.000 0.514 73 D N 0.822 121.234 120.400 0.020 0.000 2.455 73 D HA 0.378 5.018 4.640 -0.000 0.000 0.241 73 D C 0.895 177.207 176.300 0.020 0.000 1.138 73 D CA 0.409 54.424 54.000 0.024 0.000 0.877 73 D CB 0.752 41.574 40.800 0.037 0.000 1.187 73 D HN 0.386 nan 8.370 nan 0.000 0.451 74 I N 1.601 122.182 120.570 0.017 0.000 2.321 74 I HA 0.187 4.357 4.170 -0.000 0.000 0.291 74 I C 0.742 176.871 176.117 0.020 0.000 0.998 74 I CA -0.125 61.184 61.300 0.015 0.000 1.227 74 I CB 1.569 39.575 38.000 0.009 0.000 1.368 74 I HN 0.111 nan 8.210 nan 0.000 0.466 75 T N 3.727 118.294 114.554 0.022 0.000 2.883 75 T HA 0.668 5.018 4.350 -0.000 0.000 0.296 75 T C -0.086 174.627 174.700 0.022 0.000 1.117 75 T CA -0.438 61.678 62.100 0.025 0.000 1.006 75 T CB 1.861 70.750 68.868 0.035 0.000 1.191 75 T HN 0.723 nan 8.240 nan 0.000 0.508 76 G N 0.848 109.661 108.800 0.021 0.000 2.531 76 G HA2 0.508 4.468 3.960 -0.000 0.000 0.313 76 G HA3 0.508 4.468 3.960 -0.000 0.000 0.313 76 G C -0.537 174.376 174.900 0.022 0.000 1.238 76 G CA -0.639 44.472 45.100 0.018 0.000 0.994 76 G HN 0.851 nan 8.290 nan 0.000 0.493 77 K N 0.204 120.616 120.400 0.019 0.000 2.527 77 K HA -0.058 4.262 4.320 -0.000 0.000 0.278 77 K C 0.077 176.690 176.600 0.022 0.000 0.981 77 K CA 0.318 56.617 56.287 0.021 0.000 1.009 77 K CB 0.046 32.556 32.500 0.017 0.000 0.895 77 K HN 0.489 nan 8.250 nan 0.000 0.493 78 N N 1.017 119.733 118.700 0.026 0.000 2.740 78 N HA -0.191 4.549 4.740 -0.000 0.000 0.248 78 N C -1.215 174.311 175.510 0.026 0.000 1.062 78 N CA 1.190 54.256 53.050 0.027 0.000 0.704 78 N CB -1.353 37.146 38.487 0.020 0.000 0.968 78 N HN 0.493 nan 8.380 nan 0.000 0.547 79 S N -0.314 115.406 115.700 0.034 0.000 2.480 79 S HA 0.438 4.908 4.470 -0.000 0.000 0.286 79 S C 0.123 174.758 174.600 0.057 0.000 1.180 79 S CA -0.322 57.900 58.200 0.037 0.000 1.075 79 S CB 0.801 64.025 63.200 0.039 0.000 0.996 79 S HN 0.181 nan 8.310 nan 0.000 0.487 80 T N 7.030 121.619 114.554 0.058 0.000 2.727 80 T HA 0.245 4.595 4.350 -0.000 0.000 0.295 80 T C 1.502 176.302 174.700 0.167 0.000 0.915 80 T CA -0.297 61.864 62.100 0.102 0.000 1.066 80 T CB 0.345 69.256 68.868 0.072 0.000 0.891 80 T HN 0.584 nan 8.240 nan 0.000 0.516 81 L N 3.145 124.468 121.223 0.167 0.000 2.095 81 L HA 0.168 4.508 4.340 -0.000 0.000 0.204 81 L C 0.472 177.460 176.870 0.196 0.000 1.080 81 L CA 0.666 55.606 54.840 0.167 0.000 0.759 81 L CB -0.023 42.111 42.059 0.125 0.000 0.914 81 L HN 0.374 nan 8.230 nan 0.000 0.439 82 V N -1.075 118.972 119.914 0.222 0.000 2.932 82 V HA 0.456 4.576 4.120 -0.000 0.000 0.307 82 V C -0.647 175.552 176.094 0.174 0.000 1.147 82 V CA -0.639 61.776 62.300 0.191 0.000 0.951 82 V CB 2.096 34.107 31.823 0.313 0.000 1.031 82 V HN 0.302 nan 8.190 nan 0.000 0.426 83 S N 1.573 117.285 115.700 0.020 0.000 2.618 83 S HA 1.046 5.516 4.470 -0.000 0.000 0.277 83 S C -0.342 173.916 174.600 -0.570 0.000 1.138 83 S CA -0.007 58.033 58.200 -0.267 0.000 0.844 83 S CB 2.440 65.639 63.200 -0.001 0.000 1.127 83 S HN 1.950 nan 8.310 nan 0.000 0.474 84 G N 0.045 108.194 108.800 -1.086 0.000 2.335 84 G HA2 0.466 4.426 3.960 -0.000 0.000 0.291 84 G HA3 0.466 4.426 3.960 -0.000 0.000 0.291 84 G C -2.126 172.514 174.900 -0.434 0.000 1.261 84 G CA -0.592 44.104 45.100 -0.672 0.000 0.871 84 G HN 0.903 nan 8.290 nan 0.000 0.491 85 E N -0.674 119.538 120.200 0.020 0.000 2.293 85 E HA 0.680 5.030 4.350 -0.000 0.000 0.270 85 E C -0.792 175.966 176.600 0.263 0.000 0.879 85 E CA -0.786 55.715 56.400 0.168 0.000 0.756 85 E CB 2.072 31.815 29.700 0.072 0.000 1.208 85 E HN 1.168 nan 8.360 nan 0.000 0.428 86 A N 3.378 126.336 122.820 0.231 0.000 2.549 86 A HA 0.462 4.782 4.320 -0.000 0.000 0.297 86 A C -1.607 176.041 177.584 0.106 0.000 1.061 86 A CA -0.754 51.355 52.037 0.120 0.000 0.690 86 A CB 1.098 20.075 19.000 -0.038 0.000 1.287 86 A HN 0.538 nan 8.150 nan 0.000 0.402 87 L N 1.807 123.107 121.223 0.127 0.000 2.534 87 L HA 0.266 4.606 4.340 -0.000 0.000 0.271 87 L C 1.746 178.677 176.870 0.101 0.000 1.178 87 L CA 1.264 56.186 54.840 0.138 0.000 0.907 87 L CB 0.478 42.673 42.059 0.226 0.000 1.164 87 L HN 0.981 nan 8.230 nan 0.000 0.482 88 A N 5.353 128.202 122.820 0.048 0.000 1.940 88 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 88 A C 2.078 179.645 177.584 -0.030 0.000 1.176 88 A CA 1.741 53.783 52.037 0.007 0.000 0.631 88 A CB -0.707 18.295 19.000 0.003 0.000 0.814 88 A HN 0.831 nan 8.150 nan 0.000 0.446 89 I N -1.984 118.545 120.570 -0.069 0.000 2.423 89 I HA -0.273 3.897 4.170 -0.000 0.000 0.254 89 I C 1.864 177.796 176.117 -0.308 0.000 1.151 89 I CA 1.461 62.637 61.300 -0.208 0.000 1.421 89 I CB -0.014 37.809 38.000 -0.296 0.000 1.079 89 I HN 0.492 nan 8.210 nan 0.000 0.431 90 Y N -1.179 119.071 120.300 -0.083 0.000 2.503 90 Y HA -0.024 4.526 4.550 -0.000 0.000 0.277 90 Y C 1.821 177.688 175.900 -0.054 0.000 1.102 90 Y CA 0.310 58.373 58.100 -0.062 0.000 1.261 90 Y CB -0.021 38.412 38.460 -0.046 0.000 1.096 90 Y HN 0.112 nan 8.280 nan 0.000 0.546 91 L N -0.246 120.998 121.223 0.035 0.000 2.068 91 L HA -0.051 4.289 4.340 -0.000 0.000 0.204 91 L C 1.824 178.668 176.870 -0.043 0.000 1.076 91 L CA 1.602 56.401 54.840 -0.067 0.000 0.753 91 L CB -0.642 41.291 42.059 -0.211 0.000 0.910 91 L HN 0.145 nan 8.230 nan 0.000 0.439 92 L N -0.137 121.060 121.223 -0.044 0.000 2.083 92 L HA -0.104 4.236 4.340 -0.000 0.000 0.209 92 L C -0.290 176.563 176.870 -0.028 0.000 1.083 92 L CA 0.934 55.753 54.840 -0.036 0.000 0.752 92 L CB -1.958 40.079 42.059 -0.037 0.000 0.899 92 L HN 0.283 nan 8.230 nan 0.000 0.433 93 P HA -0.101 nan 4.420 nan 0.000 0.230 93 P C 1.446 178.742 177.300 -0.006 0.000 1.158 93 P CA 1.144 64.227 63.100 -0.028 0.000 0.769 93 P CB 0.021 31.695 31.700 -0.043 0.000 0.807 94 I N -4.798 115.781 120.570 0.015 0.000 4.018 94 I HA 0.242 4.412 4.170 -0.000 0.000 0.337 94 I C 1.909 178.039 176.117 0.022 0.000 1.327 94 I CA -0.007 61.312 61.300 0.031 0.000 1.100 94 I CB -0.373 37.671 38.000 0.074 0.000 1.025 94 I HN -0.190 nan 8.210 nan 0.000 0.396 95 E N 2.323 122.530 120.200 0.012 0.000 2.048 95 E HA -0.334 4.016 4.350 -0.000 0.000 0.202 95 E C 2.261 178.860 176.600 -0.001 0.000 1.021 95 E CA 1.988 58.394 56.400 0.010 0.000 0.825 95 E CB -0.004 29.697 29.700 0.002 0.000 0.756 95 E HN 0.376 nan 8.360 nan 0.000 0.454 96 R N 0.421 120.911 120.500 -0.015 0.000 2.092 96 R HA -0.062 4.278 4.340 -0.000 0.000 0.231 96 R C 2.223 178.489 176.300 -0.057 0.000 1.119 96 R CA 1.348 57.428 56.100 -0.032 0.000 0.970 96 R CB -0.904 29.372 30.300 -0.040 0.000 0.864 96 R HN 0.183 nan 8.270 nan 0.000 0.440 97 V N 0.840 120.722 119.914 -0.053 0.000 2.252 97 V HA -0.275 3.845 4.120 -0.000 0.000 0.249 97 V C 2.357 178.456 176.094 0.008 0.000 1.056 97 V CA 2.238 64.497 62.300 -0.069 0.000 1.022 97 V CB -0.415 31.407 31.823 -0.001 0.000 0.641 97 V HN 0.297 nan 8.190 nan 0.000 0.445 98 I N -0.755 119.838 120.570 0.038 0.000 2.226 98 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 98 I C 2.311 178.451 176.117 0.038 0.000 1.100 98 I CA 1.545 62.866 61.300 0.036 0.000 1.374 98 I CB -0.283 37.654 38.000 -0.106 0.000 1.057 98 I HN 0.260 nan 8.210 nan 0.000 0.413 99 L N 0.318 121.547 121.223 0.011 0.000 2.046 99 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 99 L C 2.294 179.174 176.870 0.017 0.000 1.077 99 L CA 1.213 56.066 54.840 0.021 0.000 0.747 99 L CB -0.740 41.330 42.059 0.018 0.000 0.896 99 L HN 0.323 nan 8.230 nan 0.000 0.432 100 N N -0.001 118.671 118.700 -0.046 0.000 2.166 100 N HA -0.164 4.576 4.740 -0.000 0.000 0.186 100 N C 1.799 177.270 175.510 -0.066 0.000 1.019 100 N CA 1.391 54.385 53.050 -0.095 0.000 0.856 100 N CB -0.426 37.931 38.487 -0.217 0.000 0.993 100 N HN 0.234 nan 8.380 nan 0.000 0.426 101 F N 1.049 120.977 119.950 -0.038 0.000 2.075 101 F HA -0.082 4.445 4.527 0.000 0.000 0.297 101 F C 2.159 177.956 175.800 -0.005 0.000 1.113 101 F CA 0.775 58.738 58.000 -0.062 0.000 1.218 101 F CB -0.225 38.691 39.000 -0.140 0.000 0.984 101 F HN -0.045 nan 8.300 nan 0.000 0.472 102 I N -0.484 120.190 120.570 0.173 0.000 2.439 102 I HA -0.245 3.925 4.170 -0.000 0.000 0.251 102 I C 2.213 178.402 176.117 0.121 0.000 1.139 102 I CA 1.086 62.450 61.300 0.107 0.000 1.438 102 I CB -0.556 37.476 38.000 0.054 0.000 1.085 102 I HN 0.186 nan 8.210 nan 0.000 0.427 103 Q N -0.277 119.597 119.800 0.124 0.000 2.079 103 Q HA -0.263 4.077 4.340 -0.000 0.000 0.200 103 Q C 2.107 178.228 176.000 0.201 0.000 0.974 103 Q CA 1.862 57.742 55.803 0.129 0.000 0.840 103 Q CB -0.312 28.484 28.738 0.097 0.000 0.898 103 Q HN 0.609 nan 8.270 nan 0.000 0.430 104 H N 0.267 119.422 119.070 0.141 0.000 2.276 104 H HA -0.064 4.492 4.556 -0.000 0.000 0.301 104 H C 1.988 177.409 175.328 0.155 0.000 1.073 104 H CA 1.808 57.997 56.048 0.235 0.000 1.311 104 H CB -0.041 29.835 29.762 0.191 0.000 1.379 104 H HN 0.242 nan 8.280 nan 0.000 0.494 105 A N -0.279 122.728 122.820 0.312 0.000 1.908 105 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 105 A C 2.553 180.156 177.584 0.032 0.000 1.181 105 A CA 1.953 54.090 52.037 0.166 0.000 0.627 105 A CB -0.875 18.213 19.000 0.148 0.000 0.818 105 A HN 0.516 nan 8.150 nan 0.000 0.445 106 S N -0.553 115.180 115.700 0.055 0.000 2.402 106 S HA -0.007 4.463 4.470 -0.000 0.000 0.229 106 S C 2.031 176.629 174.600 -0.002 0.000 1.021 106 S CA 0.896 59.110 58.200 0.025 0.000 0.974 106 S CB -0.511 62.718 63.200 0.049 0.000 0.800 106 S HN 0.775 nan 8.310 nan 0.000 0.484 107 G N 1.854 110.669 108.800 0.024 0.000 2.418 107 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.217 107 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.217 107 G C 1.319 176.079 174.900 -0.233 0.000 1.158 107 G CA 0.689 45.818 45.100 0.048 0.000 0.771 107 G HN 0.489 nan 8.290 nan 0.000 0.545 108 I N 1.317 121.546 120.570 -0.569 0.000 2.202 108 I HA -0.144 4.026 4.170 -0.000 0.000 0.242 108 I C 3.302 179.261 176.117 -0.264 0.000 1.091 108 I CA 0.974 61.894 61.300 -0.634 0.000 1.368 108 I CB -0.250 37.354 38.000 -0.661 0.000 1.058 108 I HN 0.240 nan 8.210 nan 0.000 0.410 109 A N 0.217 122.936 122.820 -0.168 0.000 1.902 109 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 109 A C 2.483 180.032 177.584 -0.058 0.000 1.181 109 A CA 2.249 54.224 52.037 -0.103 0.000 0.623 109 A CB -0.679 18.271 19.000 -0.084 0.000 0.818 109 A HN 0.408 nan 8.150 nan 0.000 0.443 110 S N -0.556 115.119 115.700 -0.043 0.000 2.371 110 S HA -0.099 4.371 4.470 -0.000 0.000 0.224 110 S C 1.839 176.449 174.600 0.017 0.000 1.029 110 S CA 1.223 59.419 58.200 -0.006 0.000 0.978 110 S CB -0.373 62.834 63.200 0.011 0.000 0.833 110 S HN 0.505 nan 8.310 nan 0.000 0.466 111 I N 2.239 122.823 120.570 0.024 0.000 2.315 111 I HA -0.141 4.029 4.170 -0.000 0.000 0.248 111 I C 2.130 178.366 176.117 0.198 0.000 1.117 111 I CA 1.460 62.828 61.300 0.113 0.000 1.404 111 I CB -0.991 37.104 38.000 0.158 0.000 1.071 111 I HN 0.168 nan 8.210 nan 0.000 0.419 112 T N 0.573 115.184 114.554 0.095 0.000 2.652 112 T HA -0.241 4.109 4.350 -0.000 0.000 0.267 112 T C 2.035 176.808 174.700 0.122 0.000 1.039 112 T CA 1.808 63.971 62.100 0.106 0.000 1.153 112 T CB -0.331 68.533 68.868 -0.006 0.000 0.863 112 T HN 0.202 nan 8.240 nan 0.000 0.428 113 R N 1.432 121.965 120.500 0.055 0.000 2.091 113 R HA -0.074 4.266 4.340 -0.000 0.000 0.238 113 R C 2.358 178.680 176.300 0.037 0.000 1.136 113 R CA 1.803 57.924 56.100 0.035 0.000 0.959 113 R CB -0.885 29.421 30.300 0.009 0.000 0.856 113 R HN 0.542 nan 8.270 nan 0.000 0.437 114 Q N -1.115 118.701 119.800 0.027 0.000 2.061 114 Q HA -0.184 4.156 4.340 -0.000 0.000 0.204 114 Q C 1.828 177.775 176.000 -0.088 0.000 0.984 114 Q CA 2.204 57.974 55.803 -0.055 0.000 0.846 114 Q CB -0.237 28.431 28.738 -0.116 0.000 0.902 114 Q HN 0.420 nan 8.270 nan 0.000 0.421 115 F N -0.570 119.379 119.950 -0.003 0.000 2.186 115 F HA -0.198 4.329 4.527 -0.000 0.000 0.299 115 F C 2.265 178.066 175.800 0.001 0.000 1.090 115 F CA 0.892 58.893 58.000 0.002 0.000 1.307 115 F CB -0.320 38.683 39.000 0.005 0.000 1.019 115 F HN -0.045 nan 8.300 nan 0.000 0.489 116 V N -0.002 120.016 119.914 0.173 0.000 2.287 116 V HA -0.311 3.808 4.120 -0.000 0.000 0.248 116 V C 1.944 178.069 176.094 0.051 0.000 1.053 116 V CA 2.130 64.486 62.300 0.094 0.000 1.027 116 V CB -0.583 31.279 31.823 0.065 0.000 0.646 116 V HN 0.236 nan 8.190 nan 0.000 0.447 117 D N -0.351 120.065 120.400 0.026 0.000 2.182 117 D HA -0.181 4.459 4.640 -0.000 0.000 0.201 117 D C 2.186 178.483 176.300 -0.004 0.000 0.986 117 D CA 1.415 55.417 54.000 0.003 0.000 0.847 117 D CB -0.148 40.645 40.800 -0.012 0.000 0.942 117 D HN 0.515 nan 8.370 nan 0.000 0.467 118 E N 0.321 120.513 120.200 -0.012 0.000 2.358 118 E HA -0.074 4.276 4.350 -0.000 0.000 0.195 118 E C 1.557 178.162 176.600 0.008 0.000 1.010 118 E CA 0.218 56.605 56.400 -0.023 0.000 0.856 118 E CB 0.199 29.853 29.700 -0.076 0.000 0.795 118 E HN 0.205 nan 8.360 nan 0.000 0.504 119 V N -0.688 119.245 119.914 0.032 0.000 3.514 119 V HA 0.287 4.406 4.120 -0.000 0.000 0.301 119 V C 0.500 176.605 176.094 0.018 0.000 1.346 119 V CA 0.064 62.384 62.300 0.034 0.000 1.156 119 V CB -0.888 30.968 31.823 0.056 0.000 1.029 119 V HN 0.188 nan 8.190 nan 0.000 0.428 120 S N 0.577 116.284 115.700 0.012 0.000 2.563 120 S HA 0.454 4.924 4.470 -0.000 0.000 0.284 120 S C 1.409 176.010 174.600 0.001 0.000 1.331 120 S CA 0.567 58.770 58.200 0.006 0.000 1.047 120 S CB 0.473 63.675 63.200 0.003 0.000 0.859 120 S HN 2.149 nan 8.310 nan 0.000 0.514 121 G N 1.131 109.930 108.800 -0.001 0.000 2.155 121 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.257 121 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.257 121 G C 0.244 175.140 174.900 -0.007 0.000 0.983 121 G CA 0.640 45.738 45.100 -0.004 0.000 0.676 121 G HN 1.685 nan 8.290 nan 0.000 0.528 122 T N -2.942 111.607 114.554 -0.007 0.000 2.938 122 T HA 0.673 5.022 4.350 -0.000 0.000 0.285 122 T C 1.219 175.904 174.700 -0.025 0.000 1.028 122 T CA 0.091 62.182 62.100 -0.014 0.000 1.005 122 T CB 1.603 70.465 68.868 -0.010 0.000 1.157 122 T HN 0.504 nan 8.240 nan 0.000 0.550 123 K N 0.227 120.602 120.400 -0.041 0.000 2.487 123 K HA 0.256 4.576 4.320 -0.000 0.000 0.192 123 K C 0.114 176.656 176.600 -0.098 0.000 1.027 123 K CA -0.294 55.955 56.287 -0.064 0.000 1.054 123 K CB -0.191 32.263 32.500 -0.076 0.000 0.824 123 K HN 0.325 nan 8.250 nan 0.000 0.510 124 V N 2.924 122.794 119.914 -0.073 0.000 2.637 124 V HA 0.056 4.176 4.120 -0.000 0.000 0.296 124 V C 0.139 176.204 176.094 -0.049 0.000 1.046 124 V CA -0.229 62.020 62.300 -0.085 0.000 1.066 124 V CB 0.893 32.700 31.823 -0.028 0.000 0.968 124 V HN 0.231 nan 8.190 nan 0.000 0.483 125 K N 4.386 124.755 120.400 -0.052 0.000 2.182 125 K HA 0.526 4.846 4.320 -0.000 0.000 0.262 125 K C -0.662 176.032 176.600 0.156 0.000 0.957 125 K CA -0.788 55.550 56.287 0.086 0.000 0.842 125 K CB 1.993 34.606 32.500 0.188 0.000 1.099 125 K HN 0.340 nan 8.250 nan 0.000 0.438 126 I N 3.302 123.939 120.570 0.111 0.000 2.416 126 I HA 0.196 4.366 4.170 -0.000 0.000 0.288 126 I C 0.796 176.953 176.117 0.067 0.000 1.051 126 I CA -0.116 61.230 61.300 0.076 0.000 1.375 126 I CB 0.170 38.202 38.000 0.053 0.000 1.407 126 I HN 0.267 nan 8.210 nan 0.000 0.516 127 R N 3.742 124.266 120.500 0.039 0.000 2.711 127 R HA 0.483 4.823 4.340 -0.000 0.000 0.284 127 R C 0.050 176.331 176.300 -0.031 0.000 0.968 127 R CA -0.622 55.480 56.100 0.003 0.000 0.924 127 R CB 2.264 32.549 30.300 -0.026 0.000 1.162 127 R HN 0.749 nan 8.270 nan 0.000 0.465 128 S N 0.209 115.894 115.700 -0.025 0.000 2.634 128 S HA 0.353 4.823 4.470 -0.000 0.000 0.261 128 S C 0.600 175.194 174.600 -0.010 0.000 1.271 128 S CA -0.492 57.693 58.200 -0.025 0.000 0.985 128 S CB 1.297 64.490 63.200 -0.012 0.000 0.968 128 S HN 0.702 nan 8.310 nan 0.000 0.568 129 T N -1.828 112.725 114.554 -0.002 0.000 2.718 129 T HA 0.522 4.872 4.350 -0.000 0.000 0.267 129 T C 0.330 175.048 174.700 0.030 0.000 0.957 129 T CA -1.118 60.990 62.100 0.014 0.000 1.025 129 T CB 0.927 69.798 68.868 0.006 0.000 1.355 129 T HN 0.548 nan 8.240 nan 0.000 0.572 130 R N -0.166 120.356 120.500 0.037 0.000 2.359 130 R HA 0.229 4.569 4.340 -0.000 0.000 0.231 130 R C 0.299 176.626 176.300 0.045 0.000 0.913 130 R CA -0.028 56.098 56.100 0.043 0.000 1.075 130 R CB 0.069 30.396 30.300 0.046 0.000 1.087 130 R HN 0.435 nan 8.270 nan 0.000 0.515 131 K N 1.773 122.198 120.400 0.041 0.000 2.751 131 K HA 0.045 4.365 4.320 -0.000 0.000 0.252 131 K C -0.038 176.603 176.600 0.068 0.000 1.277 131 K CA -0.023 56.293 56.287 0.047 0.000 1.226 131 K CB 0.375 32.897 32.500 0.037 0.000 1.658 131 K HN 0.109 nan 8.250 nan 0.000 0.303 132 T N -2.610 111.992 114.554 0.079 0.000 2.923 132 T HA 0.236 4.586 4.350 -0.000 0.000 0.281 132 T C 0.497 175.274 174.700 0.128 0.000 0.995 132 T CA -0.874 61.292 62.100 0.111 0.000 0.985 132 T CB 1.238 70.168 68.868 0.103 0.000 1.114 132 T HN 0.029 nan 8.240 nan 0.000 0.548 133 T N 3.370 118.033 114.554 0.182 0.000 2.834 133 T HA 0.303 4.653 4.350 -0.000 0.000 0.298 133 T C -2.389 172.379 174.700 0.113 0.000 0.966 133 T CA -0.573 61.632 62.100 0.174 0.000 1.141 133 T CB 0.054 69.091 68.868 0.282 0.000 0.905 133 T HN 0.437 nan 8.240 nan 0.000 0.535 134 P HA 0.175 nan 4.420 nan 0.000 0.261 134 P C 1.112 178.443 177.300 0.052 0.000 1.183 134 P CA 0.966 64.100 63.100 0.057 0.000 0.761 134 P CB 0.202 31.926 31.700 0.041 0.000 0.785 135 G N 2.846 111.678 108.800 0.055 0.000 2.225 135 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.254 135 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.254 135 G C 0.380 175.326 174.900 0.075 0.000 0.988 135 G CA -0.027 45.107 45.100 0.057 0.000 0.625 135 G HN 0.510 nan 8.290 nan 0.000 0.527 136 L N 0.287 121.562 121.223 0.086 0.000 3.110 136 L HA 0.366 4.706 4.340 -0.000 0.000 0.266 136 L C 2.079 179.031 176.870 0.135 0.000 1.257 136 L CA -0.130 54.778 54.840 0.112 0.000 1.038 136 L CB 0.533 42.641 42.059 0.082 0.000 1.395 136 L HN 0.162 nan 8.230 nan 0.000 0.566 137 R N 1.248 121.812 120.500 0.107 0.000 2.096 137 R HA -0.172 4.168 4.340 -0.000 0.000 0.240 137 R C 2.008 178.376 176.300 0.113 0.000 1.139 137 R CA 2.178 58.337 56.100 0.098 0.000 0.952 137 R CB -0.106 30.235 30.300 0.067 0.000 0.854 137 R HN 0.182 nan 8.270 nan 0.000 0.436 138 M N -0.314 119.354 119.600 0.113 0.000 2.236 138 M HA 0.019 4.499 4.480 -0.000 0.000 0.266 138 M C 2.014 178.449 176.300 0.224 0.000 1.070 138 M CA 0.867 56.240 55.300 0.121 0.000 1.137 138 M CB -1.058 31.573 32.600 0.052 0.000 1.378 138 M HN 0.260 nan 8.290 nan 0.000 0.426 139 L N 1.120 122.505 121.223 0.270 0.000 2.079 139 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 139 L C 1.590 178.646 176.870 0.310 0.000 1.081 139 L CA 2.041 57.086 54.840 0.341 0.000 0.752 139 L CB -0.861 41.325 42.059 0.212 0.000 0.896 139 L HN 0.174 nan 8.230 nan 0.000 0.433 140 D N -0.430 120.113 120.400 0.238 0.000 2.103 140 D HA -0.144 4.496 4.640 -0.000 0.000 0.199 140 D C 2.193 178.560 176.300 0.111 0.000 0.978 140 D CA 1.272 55.376 54.000 0.174 0.000 0.829 140 D CB -0.038 40.865 40.800 0.172 0.000 0.981 140 D HN 0.342 nan 8.370 nan 0.000 0.464 141 K N -0.396 120.079 120.400 0.125 0.000 2.097 141 K HA -0.156 4.164 4.320 -0.000 0.000 0.205 141 K C 2.136 178.805 176.600 0.114 0.000 1.050 141 K CA 0.661 57.002 56.287 0.088 0.000 0.938 141 K CB -0.249 32.296 32.500 0.075 0.000 0.718 141 K HN 0.184 nan 8.250 nan 0.000 0.442 142 Y N 1.637 121.979 120.300 0.070 0.000 2.165 142 Y HA -0.259 4.291 4.550 -0.000 0.000 0.286 142 Y C 2.086 178.022 175.900 0.059 0.000 1.155 142 Y CA 1.685 59.837 58.100 0.086 0.000 1.164 142 Y CB -0.160 38.411 38.460 0.186 0.000 0.978 142 Y HN -0.072 nan 8.280 nan 0.000 0.513 143 S N -0.748 114.950 115.700 -0.002 0.000 2.406 143 S HA -0.126 4.344 4.470 -0.000 0.000 0.228 143 S C 2.099 176.604 174.600 -0.160 0.000 1.020 143 S CA 1.060 59.180 58.200 -0.134 0.000 0.965 143 S CB -0.515 62.680 63.200 -0.008 0.000 0.798 143 S HN 0.330 nan 8.310 nan 0.000 0.488 144 V N 1.330 121.181 119.914 -0.105 0.000 2.343 144 V HA -0.251 3.869 4.120 -0.000 0.000 0.247 144 V C 2.454 178.493 176.094 -0.093 0.000 1.051 144 V CA 1.560 63.805 62.300 -0.091 0.000 1.036 144 V CB -0.899 30.887 31.823 -0.060 0.000 0.654 144 V HN 0.585 nan 8.190 nan 0.000 0.451 145 C N -0.199 119.036 119.300 -0.109 0.000 2.429 145 C HA -0.127 4.333 4.460 -0.000 0.000 0.277 145 C C 2.589 177.479 174.990 -0.167 0.000 1.262 145 C CA 0.315 59.265 59.018 -0.113 0.000 1.733 145 C CB -1.034 26.654 27.740 -0.087 0.000 2.010 145 C HN 0.476 nan 8.230 nan 0.000 0.483 146 I N 1.698 122.088 120.570 -0.300 0.000 2.248 146 I HA -0.140 4.030 4.170 -0.000 0.000 0.248 146 I C 2.553 178.588 176.117 -0.137 0.000 1.107 146 I CA 2.142 63.282 61.300 -0.267 0.000 1.373 146 I CB -1.897 35.882 38.000 -0.368 0.000 1.055 146 I HN 0.435 nan 8.210 nan 0.000 0.418 147 G N -0.635 108.096 108.800 -0.114 0.000 2.848 147 G HA2 0.227 4.187 3.960 -0.000 0.000 0.208 147 G HA3 0.227 4.187 3.960 -0.000 0.000 0.208 147 G C 1.326 176.209 174.900 -0.029 0.000 1.152 147 G CA 0.648 45.712 45.100 -0.060 0.000 0.789 147 G HN 0.614 nan 8.290 nan 0.000 0.531 148 G N -1.719 107.061 108.800 -0.033 0.000 2.184 148 G HA2 0.022 3.982 3.960 -0.000 0.000 0.206 148 G HA3 0.022 3.982 3.960 -0.000 0.000 0.206 148 G C 0.699 175.603 174.900 0.007 0.000 0.995 148 G CA 0.129 45.224 45.100 -0.008 0.000 0.651 148 G HN 0.950 nan 8.290 nan 0.000 0.511 149 G N -0.780 108.018 108.800 -0.003 0.000 2.537 149 G HA2 0.690 4.649 3.960 -0.000 0.000 0.297 149 G HA3 0.690 4.649 3.960 -0.000 0.000 0.297 149 G C -0.212 174.696 174.900 0.014 0.000 1.310 149 G CA 0.018 45.125 45.100 0.012 0.000 1.027 149 G HN 0.431 nan 8.290 nan 0.000 0.505 150 E N -1.868 118.347 120.200 0.026 0.000 2.459 150 E HA 0.574 4.924 4.350 -0.000 0.000 0.275 150 E C -1.419 175.181 176.600 -0.000 0.000 0.987 150 E CA -0.812 55.602 56.400 0.024 0.000 0.828 150 E CB 2.225 31.967 29.700 0.069 0.000 1.428 150 E HN 0.392 nan 8.360 nan 0.000 0.457 151 S N -0.211 115.480 115.700 -0.015 0.000 2.614 151 S HA 0.163 4.633 4.470 -0.000 0.000 0.275 151 S C -0.571 174.011 174.600 -0.031 0.000 1.161 151 S CA -0.502 57.687 58.200 -0.018 0.000 0.969 151 S CB 0.695 63.886 63.200 -0.014 0.000 1.059 151 S HN 0.690 nan 8.310 nan 0.000 0.482 152 Y N 6.196 126.399 120.300 -0.162 0.000 2.145 152 Y HA 0.123 4.673 4.550 -0.000 0.000 0.286 152 Y C 0.904 176.726 175.900 -0.130 0.000 1.145 152 Y CA 2.062 60.050 58.100 -0.187 0.000 1.148 152 Y CB 0.190 38.542 38.460 -0.180 0.000 0.981 152 Y HN 0.818 nan 8.280 nan 0.000 0.507 153 R N -1.571 118.819 120.500 -0.183 0.000 2.692 153 R HA 0.234 4.574 4.340 -0.000 0.000 0.269 153 R C -0.533 175.714 176.300 -0.088 0.000 1.030 153 R CA -0.331 55.622 56.100 -0.244 0.000 0.882 153 R CB 0.620 30.728 30.300 -0.319 0.000 1.250 153 R HN -0.126 nan 8.270 nan 0.000 0.465 154 D N 0.230 120.582 120.400 -0.081 0.000 2.183 154 D HA -0.002 4.638 4.640 -0.000 0.000 0.205 154 D C -0.032 176.260 176.300 -0.013 0.000 0.962 154 D CA 1.747 55.726 54.000 -0.034 0.000 0.849 154 D CB 0.051 40.829 40.800 -0.036 0.000 0.978 154 D HN 0.633 nan 8.370 nan 0.000 0.488 155 N N -1.753 116.934 118.700 -0.021 0.000 3.496 155 N HA 0.045 4.785 4.740 -0.000 0.000 0.331 155 N C -0.063 175.448 175.510 0.001 0.000 1.532 155 N CA -0.594 52.456 53.050 0.001 0.000 0.863 155 N CB 0.280 38.768 38.487 0.003 0.000 1.927 155 N HN -0.172 nan 8.380 nan 0.000 0.529 156 L N -0.016 121.216 121.223 0.015 0.000 2.478 156 L HA 0.104 4.444 4.340 -0.000 0.000 0.223 156 L C 1.195 178.070 176.870 0.008 0.000 1.140 156 L CA 0.581 55.437 54.840 0.025 0.000 0.842 156 L CB -0.457 41.626 42.059 0.040 0.000 0.953 156 L HN 0.574 nan 8.230 nan 0.000 0.452 157 C N -0.115 119.180 119.300 -0.009 0.000 2.485 157 C HA -0.010 4.450 4.460 -0.000 0.000 0.277 157 C C 1.713 176.680 174.990 -0.040 0.000 1.376 157 C CA 0.196 59.203 59.018 -0.019 0.000 1.759 157 C CB -0.671 27.057 27.740 -0.020 0.000 1.970 157 C HN 0.631 nan 8.230 nan 0.000 0.509 158 D N 0.190 120.551 120.400 -0.066 0.000 2.501 158 D HA 0.354 4.994 4.640 -0.000 0.000 0.224 158 D C 0.389 176.582 176.300 -0.179 0.000 1.202 158 D CA 0.248 54.184 54.000 -0.106 0.000 0.829 158 D CB 0.244 40.977 40.800 -0.113 0.000 1.023 158 D HN 0.456 nan 8.370 nan 0.000 0.499 159 G N -0.663 108.047 108.800 -0.150 0.000 2.579 159 G HA2 0.401 4.361 3.960 -0.000 0.000 0.292 159 G HA3 0.401 4.361 3.960 -0.000 0.000 0.292 159 G C -1.621 173.286 174.900 0.012 0.000 1.484 159 G CA -0.690 44.302 45.100 -0.179 0.000 0.813 159 G HN 0.007 nan 8.290 nan 0.000 0.515 160 V N 0.934 120.920 119.914 0.121 0.000 2.498 160 V HA 0.649 4.769 4.120 -0.000 0.000 0.279 160 V C -0.374 175.867 176.094 0.245 0.000 1.048 160 V CA -0.416 61.968 62.300 0.140 0.000 0.967 160 V CB 1.227 33.112 31.823 0.104 0.000 0.988 160 V HN 0.721 nan 8.190 nan 0.000 0.473 161 L N 7.296 128.605 121.223 0.143 0.000 2.568 161 L HA 0.557 4.897 4.340 -0.000 0.000 0.262 161 L C -0.626 176.280 176.870 0.060 0.000 0.980 161 L CA 0.118 55.030 54.840 0.121 0.000 0.882 161 L CB 1.332 43.490 42.059 0.166 0.000 1.198 161 L HN 0.534 nan 8.230 nan 0.000 0.425 162 I N 4.657 125.236 120.570 0.014 0.000 2.416 162 I HA 0.256 4.426 4.170 -0.000 0.000 0.288 162 I C 0.317 176.531 176.117 0.162 0.000 1.051 162 I CA -0.114 61.189 61.300 0.005 0.000 1.375 162 I CB 0.569 38.549 38.000 -0.033 0.000 1.407 162 I HN 0.550 nan 8.210 nan 0.000 0.516 163 K N 3.910 124.561 120.400 0.419 0.000 2.238 163 K HA 0.189 4.509 4.320 -0.000 0.000 0.239 163 K C 0.602 177.275 176.600 0.122 0.000 0.987 163 K CA -0.736 55.682 56.287 0.219 0.000 0.857 163 K CB 1.294 33.889 32.500 0.159 0.000 1.154 163 K HN 0.598 nan 8.250 nan 0.000 0.439 164 D N 0.668 121.095 120.400 0.045 0.000 2.157 164 D HA -0.281 4.359 4.640 -0.000 0.000 0.191 164 D C 0.765 177.060 176.300 -0.010 0.000 1.004 164 D CA 1.952 55.962 54.000 0.016 0.000 0.854 164 D CB -0.506 40.295 40.800 0.001 0.000 0.936 164 D HN 0.548 nan 8.370 nan 0.000 0.446 165 N N -1.024 117.632 118.700 -0.074 0.000 2.409 165 N HA -0.067 4.673 4.740 -0.000 0.000 0.179 165 N C 1.542 176.955 175.510 -0.162 0.000 1.032 165 N CA 0.441 53.411 53.050 -0.133 0.000 0.898 165 N CB -0.124 38.256 38.487 -0.179 0.000 0.971 165 N HN 0.390 nan 8.380 nan 0.000 0.441 166 H N 0.544 119.620 119.070 0.009 0.000 2.357 166 H HA 0.033 4.589 4.556 -0.000 0.000 0.301 166 H C 1.954 177.286 175.328 0.007 0.000 1.082 166 H CA 0.989 57.042 56.048 0.009 0.000 1.342 166 H CB 0.126 29.895 29.762 0.012 0.000 1.389 166 H HN 0.143 nan 8.280 nan 0.000 0.511 167 I N 0.402 121.047 120.570 0.124 0.000 2.252 167 I HA -0.240 3.930 4.170 -0.000 0.000 0.245 167 I C 2.603 178.744 176.117 0.041 0.000 1.102 167 I CA 0.945 62.288 61.300 0.070 0.000 1.385 167 I CB -0.273 37.758 38.000 0.051 0.000 1.064 167 I HN 0.318 nan 8.210 nan 0.000 0.414 168 A N -0.207 122.627 122.820 0.023 0.000 1.969 168 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 168 A C 2.458 180.048 177.584 0.010 0.000 1.169 168 A CA 1.889 53.931 52.037 0.009 0.000 0.635 168 A CB -0.521 18.475 19.000 -0.005 0.000 0.810 168 A HN 0.362 nan 8.150 nan 0.000 0.445 169 S N -1.005 114.703 115.700 0.013 0.000 2.387 169 S HA -0.148 4.322 4.470 -0.000 0.000 0.226 169 S C 1.997 176.614 174.600 0.029 0.000 1.026 169 S CA 1.366 59.576 58.200 0.017 0.000 0.972 169 S CB -0.489 62.722 63.200 0.018 0.000 0.814 169 S HN 0.968 nan 8.310 nan 0.000 0.477 170 C N -0.563 118.762 119.300 0.041 0.000 2.674 170 C HA 0.682 5.142 4.460 -0.000 0.000 0.276 170 C C 1.945 176.949 174.990 0.024 0.000 1.300 170 C CA 0.283 59.322 59.018 0.034 0.000 1.732 170 C CB -0.265 27.500 27.740 0.041 0.000 2.076 170 C HN 0.574 nan 8.230 nan 0.000 0.548 171 G N 0.823 109.637 108.800 0.023 0.000 2.316 171 G HA2 0.045 4.005 3.960 -0.000 0.000 0.203 171 G HA3 0.045 4.005 3.960 -0.000 0.000 0.203 171 G C 0.121 175.031 174.900 0.016 0.000 0.999 171 G CA 0.583 45.693 45.100 0.016 0.000 0.649 171 G HN 1.885 nan 8.290 nan 0.000 0.489 172 S N -1.114 114.598 115.700 0.019 0.000 2.552 172 S HA 0.666 5.136 4.470 -0.000 0.000 0.272 172 S C 0.856 175.467 174.600 0.017 0.000 1.150 172 S CA -0.055 58.154 58.200 0.015 0.000 0.849 172 S CB 0.988 64.194 63.200 0.010 0.000 1.113 172 S HN 0.430 nan 8.310 nan 0.000 0.458 173 I N 1.478 122.057 120.570 0.014 0.000 2.179 173 I HA -0.159 4.011 4.170 -0.000 0.000 0.242 173 I C 2.595 178.714 176.117 0.004 0.000 1.088 173 I CA 1.736 63.043 61.300 0.011 0.000 1.357 173 I CB -0.651 37.353 38.000 0.006 0.000 1.051 173 I HN 0.809 nan 8.210 nan 0.000 0.409 174 T N 1.172 115.727 114.554 0.002 0.000 2.720 174 T HA -0.199 4.151 4.350 -0.000 0.000 0.268 174 T C 1.844 176.544 174.700 -0.001 0.000 1.037 174 T CA 1.410 63.509 62.100 -0.002 0.000 1.144 174 T CB -0.324 68.543 68.868 -0.002 0.000 0.864 174 T HN 0.186 nan 8.240 nan 0.000 0.444 175 L N 1.105 122.330 121.223 0.003 0.000 2.093 175 L HA 0.163 4.503 4.340 -0.000 0.000 0.208 175 L C 2.588 179.460 176.870 0.004 0.000 1.085 175 L CA 1.635 56.478 54.840 0.004 0.000 0.755 175 L CB -0.914 41.150 42.059 0.008 0.000 0.904 175 L HN 0.208 nan 8.230 nan 0.000 0.435 176 A N -0.023 122.801 122.820 0.007 0.000 1.865 176 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 176 A C 2.254 179.829 177.584 -0.015 0.000 1.191 176 A CA 2.354 54.392 52.037 0.001 0.000 0.623 176 A CB -0.945 18.062 19.000 0.013 0.000 0.826 176 A HN 0.495 nan 8.150 nan 0.000 0.444 177 I N -0.699 119.863 120.570 -0.014 0.000 2.202 177 I HA -0.308 3.862 4.170 -0.000 0.000 0.242 177 I C 2.830 178.937 176.117 -0.017 0.000 1.091 177 I CA 1.512 62.800 61.300 -0.021 0.000 1.368 177 I CB -0.493 37.495 38.000 -0.021 0.000 1.058 177 I HN 0.433 nan 8.210 nan 0.000 0.410 178 Q N 0.442 120.235 119.800 -0.011 0.000 2.077 178 Q HA -0.259 4.081 4.340 -0.000 0.000 0.206 178 Q C 2.426 178.421 176.000 -0.008 0.000 0.989 178 Q CA 1.777 57.575 55.803 -0.009 0.000 0.853 178 Q CB -0.201 28.534 28.738 -0.005 0.000 0.907 178 Q HN 0.463 nan 8.270 nan 0.000 0.418 179 R N 0.192 120.687 120.500 -0.008 0.000 2.073 179 R HA -0.127 4.213 4.340 -0.000 0.000 0.234 179 R C 2.399 178.692 176.300 -0.011 0.000 1.134 179 R CA 1.091 57.187 56.100 -0.007 0.000 0.952 179 R CB -0.421 29.877 30.300 -0.004 0.000 0.850 179 R HN 0.230 nan 8.270 nan 0.000 0.433 180 L N 1.013 122.225 121.223 -0.019 0.000 2.012 180 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 180 L C 2.422 179.284 176.870 -0.014 0.000 1.073 180 L CA 1.637 56.463 54.840 -0.023 0.000 0.748 180 L CB -0.127 41.910 42.059 -0.036 0.000 0.891 180 L HN 0.069 nan 8.230 nan 0.000 0.431 181 R N -0.368 120.125 120.500 -0.013 0.000 2.120 181 R HA -0.227 4.113 4.340 -0.000 0.000 0.234 181 R C 2.330 178.627 176.300 -0.006 0.000 1.123 181 R CA 1.684 57.779 56.100 -0.009 0.000 0.975 181 R CB -0.338 29.956 30.300 -0.011 0.000 0.866 181 R HN 0.390 nan 8.270 nan 0.000 0.446 182 K N 0.576 120.972 120.400 -0.006 0.000 2.097 182 K HA -0.122 4.198 4.320 -0.000 0.000 0.206 182 K C 1.498 178.096 176.600 -0.003 0.000 1.049 182 K CA 1.500 57.785 56.287 -0.004 0.000 0.933 182 K CB 0.106 32.604 32.500 -0.003 0.000 0.717 182 K HN 0.109 nan 8.250 nan 0.000 0.442 183 N N 0.016 118.713 118.700 -0.004 0.000 2.368 183 N HA 0.033 4.773 4.740 -0.000 0.000 0.176 183 N C -0.087 175.422 175.510 -0.002 0.000 1.021 183 N CA 0.633 53.681 53.050 -0.003 0.000 0.888 183 N CB 0.420 38.904 38.487 -0.004 0.000 0.995 183 N HN 0.125 nan 8.380 nan 0.000 0.437 184 L N 1.578 122.800 121.223 -0.001 0.000 2.366 184 L HA 0.345 4.685 4.340 -0.000 0.000 0.266 184 L C 0.195 177.069 176.870 0.006 0.000 1.010 184 L CA -0.643 54.199 54.840 0.003 0.000 0.879 184 L CB 1.203 43.264 42.059 0.004 0.000 1.228 184 L HN -0.084 nan 8.230 nan 0.000 0.439 185 K N 0.782 121.185 120.400 0.006 0.000 2.350 185 K HA 0.434 4.753 4.320 -0.000 0.000 0.279 185 K C 0.972 177.580 176.600 0.013 0.000 1.027 185 K CA 0.534 56.825 56.287 0.006 0.000 0.969 185 K CB -0.165 32.338 32.500 0.005 0.000 0.954 185 K HN 0.859 nan 8.250 nan 0.000 0.474 186 N N 1.354 120.062 118.700 0.013 0.000 2.721 186 N HA -0.157 4.583 4.740 -0.000 0.000 0.249 186 N C 0.082 175.617 175.510 0.042 0.000 1.072 186 N CA 1.320 54.383 53.050 0.023 0.000 0.710 186 N CB -1.592 36.909 38.487 0.023 0.000 0.993 186 N HN 0.812 nan 8.380 nan 0.000 0.547 187 E N -0.847 119.378 120.200 0.042 0.000 2.313 187 E HA 0.302 4.652 4.350 -0.000 0.000 0.276 187 E C -0.125 176.543 176.600 0.113 0.000 1.031 187 E CA -0.582 55.862 56.400 0.075 0.000 0.857 187 E CB 0.516 30.249 29.700 0.056 0.000 1.040 187 E HN 0.585 nan 8.360 nan 0.000 0.408 188 Y N 3.329 123.647 120.300 0.030 0.000 2.620 188 Y HA 0.059 4.608 4.550 -0.000 0.000 0.330 188 Y C 0.019 175.962 175.900 0.072 0.000 1.186 188 Y CA 0.400 58.534 58.100 0.057 0.000 1.467 188 Y CB 0.275 38.784 38.460 0.083 0.000 1.262 188 Y HN 0.349 nan 8.280 nan 0.000 0.550 189 I N 6.909 127.406 120.570 -0.122 0.000 2.382 189 I HA 0.475 4.645 4.170 -0.000 0.000 0.286 189 I C -0.373 175.701 176.117 -0.071 0.000 1.002 189 I CA -0.770 60.514 61.300 -0.027 0.000 1.135 189 I CB 1.202 39.164 38.000 -0.064 0.000 1.288 189 I HN 0.698 nan 8.210 nan 0.000 0.448 190 A N 7.633 130.493 122.820 0.066 0.000 2.324 190 A HA 0.862 5.182 4.320 -0.000 0.000 0.330 190 A C -0.849 176.719 177.584 -0.026 0.000 1.165 190 A CA -0.527 51.495 52.037 -0.025 0.000 0.813 190 A CB 1.500 20.411 19.000 -0.149 0.000 1.197 190 A HN 0.771 nan 8.150 nan 0.000 0.484 191 I N 1.206 121.752 120.570 -0.041 0.000 2.656 191 I HA 0.380 4.550 4.170 -0.000 0.000 0.292 191 I C -0.588 175.521 176.117 -0.014 0.000 1.144 191 I CA -0.571 60.720 61.300 -0.016 0.000 1.038 191 I CB 2.003 39.995 38.000 -0.014 0.000 1.244 191 I HN 0.895 nan 8.210 nan 0.000 0.420 192 E N 6.373 126.577 120.200 0.007 0.000 2.227 192 E HA 0.468 4.818 4.350 -0.000 0.000 0.282 192 E C -1.390 175.216 176.600 0.010 0.000 1.015 192 E CA -0.720 55.683 56.400 0.005 0.000 0.823 192 E CB 1.387 31.094 29.700 0.012 0.000 1.081 192 E HN 0.429 nan 8.360 nan 0.000 0.396 193 C N 2.969 122.271 119.300 0.003 0.000 2.455 193 C HA 0.300 4.760 4.460 -0.000 0.000 0.320 193 C C 0.128 175.121 174.990 0.005 0.000 1.226 193 C CA -0.585 58.435 59.018 0.004 0.000 1.569 193 C CB 0.946 28.687 27.740 0.001 0.000 2.200 193 C HN 0.987 nan 8.230 nan 0.000 0.491 194 D N 0.359 120.763 120.400 0.005 0.000 2.479 194 D HA 0.131 4.771 4.640 -0.000 0.000 0.218 194 D C -0.004 176.298 176.300 0.005 0.000 1.177 194 D CA 0.065 54.068 54.000 0.005 0.000 0.830 194 D CB -0.118 40.685 40.800 0.005 0.000 1.014 194 D HN 0.700 nan 8.370 nan 0.000 0.503 195 N N -0.995 117.707 118.700 0.004 0.000 3.039 195 N HA 0.208 4.948 4.740 -0.000 0.000 0.257 195 N C 0.036 175.548 175.510 0.003 0.000 1.497 195 N CA -0.874 52.178 53.050 0.003 0.000 0.861 195 N CB 0.411 38.900 38.487 0.003 0.000 1.479 195 N HN -0.256 nan 8.380 nan 0.000 0.547 196 I N -0.225 120.347 120.570 0.002 0.000 2.353 196 I HA -0.128 4.042 4.170 -0.000 0.000 0.248 196 I C 2.152 178.269 176.117 0.001 0.000 1.119 196 I CA 1.259 62.559 61.300 0.001 0.000 1.417 196 I CB -1.140 36.861 38.000 0.001 0.000 1.078 196 I HN 0.794 nan 8.210 nan 0.000 0.421 197 S N 0.543 116.244 115.700 0.001 0.000 2.374 197 S HA -0.260 4.210 4.470 -0.000 0.000 0.227 197 S C 1.938 176.538 174.600 0.000 0.000 1.037 197 S CA 1.648 59.848 58.200 0.001 0.000 1.024 197 S CB -0.073 63.128 63.200 0.001 0.000 0.861 197 S HN 0.505 nan 8.310 nan 0.000 0.456 198 Q N -0.159 119.641 119.800 0.001 0.000 2.167 198 Q HA -0.035 4.305 4.340 -0.000 0.000 0.202 198 Q C 2.297 178.296 176.000 -0.001 0.000 0.970 198 Q CA 1.451 57.254 55.803 0.001 0.000 0.855 198 Q CB -0.212 28.528 28.738 0.004 0.000 0.911 198 Q HN 0.470 nan 8.270 nan 0.000 0.438 199 V N 1.344 121.257 119.914 -0.002 0.000 2.295 199 V HA -0.276 3.844 4.120 -0.000 0.000 0.246 199 V C 1.908 177.998 176.094 -0.006 0.000 1.049 199 V CA 2.000 64.297 62.300 -0.004 0.000 1.024 199 V CB -0.497 31.324 31.823 -0.003 0.000 0.648 199 V HN 0.358 nan 8.190 nan 0.000 0.447 200 E N -0.252 119.946 120.200 -0.004 0.000 2.085 200 E HA -0.291 4.059 4.350 -0.000 0.000 0.194 200 E C 2.295 178.891 176.600 -0.006 0.000 0.994 200 E CA 1.619 58.016 56.400 -0.005 0.000 0.801 200 E CB -0.126 29.573 29.700 -0.003 0.000 0.743 200 E HN 0.699 nan 8.360 nan 0.000 0.453 201 E N 0.198 120.394 120.200 -0.005 0.000 2.107 201 E HA -0.121 4.229 4.350 -0.000 0.000 0.191 201 E C 1.931 178.525 176.600 -0.009 0.000 0.982 201 E CA 0.947 57.343 56.400 -0.006 0.000 0.809 201 E CB 0.170 29.868 29.700 -0.003 0.000 0.756 201 E HN 0.031 nan 8.360 nan 0.000 0.459 202 S N 0.816 116.510 115.700 -0.011 0.000 2.368 202 S HA -0.094 4.376 4.470 -0.000 0.000 0.224 202 S C 1.928 176.514 174.600 -0.023 0.000 1.029 202 S CA 0.656 58.845 58.200 -0.018 0.000 0.988 202 S CB -0.172 63.018 63.200 -0.018 0.000 0.838 202 S HN 0.286 nan 8.310 nan 0.000 0.462 203 L N 1.159 122.371 121.223 -0.019 0.000 2.046 203 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 203 L C 2.480 179.339 176.870 -0.019 0.000 1.077 203 L CA 1.019 55.847 54.840 -0.020 0.000 0.747 203 L CB -0.539 41.511 42.059 -0.014 0.000 0.896 203 L HN 0.281 nan 8.230 nan 0.000 0.432 204 S N -0.106 115.585 115.700 -0.015 0.000 2.399 204 S HA -0.163 4.307 4.470 -0.000 0.000 0.231 204 S C 1.373 175.963 174.600 -0.016 0.000 1.022 204 S CA 1.363 59.555 58.200 -0.013 0.000 0.983 204 S CB -0.345 62.850 63.200 -0.010 0.000 0.803 204 S HN 0.474 nan 8.310 nan 0.000 0.480 205 N N 1.688 120.377 118.700 -0.019 0.000 2.383 205 N HA 0.145 4.885 4.740 -0.000 0.000 0.192 205 N C -0.451 175.041 175.510 -0.031 0.000 1.141 205 N CA -0.043 52.993 53.050 -0.022 0.000 0.851 205 N CB -0.056 38.418 38.487 -0.022 0.000 0.976 205 N HN 0.155 nan 8.380 nan 0.000 0.465 206 N N -0.247 118.433 118.700 -0.033 0.000 2.740 206 N HA -0.145 4.595 4.740 -0.000 0.000 0.248 206 N C -0.399 175.071 175.510 -0.067 0.000 1.062 206 N CA 0.719 53.743 53.050 -0.043 0.000 0.704 206 N CB -1.934 36.531 38.487 -0.036 0.000 0.968 206 N HN 0.201 nan 8.380 nan 0.000 0.547 207 V N -2.594 117.276 119.914 -0.073 0.000 3.237 207 V HA 0.146 4.266 4.120 -0.000 0.000 0.305 207 V C 1.454 177.450 176.094 -0.162 0.000 1.096 207 V CA 0.151 62.384 62.300 -0.111 0.000 1.130 207 V CB 1.093 32.862 31.823 -0.090 0.000 1.048 207 V HN 0.083 nan 8.190 nan 0.000 0.484 208 D N 1.102 121.326 120.400 -0.293 0.000 2.271 208 D HA 0.145 4.785 4.640 -0.000 0.000 0.206 208 D C 0.483 176.623 176.300 -0.267 0.000 0.967 208 D CA 1.314 55.054 54.000 -0.434 0.000 0.867 208 D CB 0.688 40.814 40.800 -1.122 0.000 0.960 208 D HN 0.676 nan 8.370 nan 0.000 0.509 209 M N 0.793 120.280 119.600 -0.188 0.000 2.322 209 M HA 0.344 4.824 4.480 -0.000 0.000 0.285 209 M C -2.269 173.996 176.300 -0.058 0.000 1.119 209 M CA -0.372 54.895 55.300 -0.055 0.000 0.953 209 M CB 2.533 35.153 32.600 0.033 0.000 1.701 209 M HN -0.301 nan 8.290 nan 0.000 0.479 210 I N 4.969 125.521 120.570 -0.029 0.000 2.436 210 I HA 0.434 4.604 4.170 -0.000 0.000 0.289 210 I C -1.270 174.835 176.117 -0.020 0.000 1.010 210 I CA -0.803 60.481 61.300 -0.027 0.000 1.098 210 I CB 2.151 40.142 38.000 -0.016 0.000 1.266 210 I HN 0.672 nan 8.210 nan 0.000 0.434 211 L N 7.290 128.495 121.223 -0.030 0.000 2.295 211 L HA 0.530 4.870 4.340 -0.000 0.000 0.285 211 L C -0.989 175.876 176.870 -0.009 0.000 1.035 211 L CA -0.517 54.308 54.840 -0.025 0.000 0.806 211 L CB 1.000 43.032 42.059 -0.045 0.000 1.214 211 L HN 0.504 nan 8.230 nan 0.000 0.426 212 L N 4.657 125.880 121.223 -0.000 0.000 2.259 212 L HA 0.351 4.691 4.340 -0.000 0.000 0.288 212 L C -0.773 176.099 176.870 0.004 0.000 1.051 212 L CA -0.430 54.413 54.840 0.004 0.000 0.824 212 L CB 1.040 43.103 42.059 0.008 0.000 1.206 212 L HN 0.547 nan 8.230 nan 0.000 0.429 213 D N 4.252 124.653 120.400 0.003 0.000 2.373 213 D HA 0.155 4.795 4.640 -0.000 0.000 0.227 213 D C 0.234 176.537 176.300 0.005 0.000 1.091 213 D CA -0.060 53.941 54.000 0.003 0.000 0.840 213 D CB 0.507 41.309 40.800 0.003 0.000 1.060 213 D HN 0.376 nan 8.370 nan 0.000 0.502 214 N N 3.102 121.806 118.700 0.006 0.000 2.725 214 N HA -0.208 4.532 4.740 -0.000 0.000 0.251 214 N C -0.552 174.963 175.510 0.008 0.000 1.031 214 N CA 0.767 53.822 53.050 0.008 0.000 0.720 214 N CB -0.919 37.572 38.487 0.007 0.000 0.930 214 N HN 0.612 nan 8.380 nan 0.000 0.543 215 M N -0.137 119.468 119.600 0.009 0.000 2.471 215 M HA 0.248 4.728 4.480 -0.000 0.000 0.309 215 M C 1.127 177.434 176.300 0.011 0.000 1.186 215 M CA -0.564 54.742 55.300 0.009 0.000 1.008 215 M CB 1.332 33.936 32.600 0.008 0.000 1.551 215 M HN 0.214 nan 8.290 nan 0.000 0.477 216 S N 0.366 116.072 115.700 0.010 0.000 2.614 216 S HA 0.191 4.661 4.470 -0.000 0.000 0.265 216 S C 0.857 175.464 174.600 0.012 0.000 1.303 216 S CA -0.713 57.493 58.200 0.011 0.000 1.000 216 S CB 0.721 63.927 63.200 0.009 0.000 0.935 216 S HN 0.690 nan 8.310 nan 0.000 0.551 217 I N 1.719 122.297 120.570 0.013 0.000 2.264 217 I HA -0.173 3.997 4.170 -0.000 0.000 0.248 217 I C 2.665 178.788 176.117 0.010 0.000 1.111 217 I CA 2.099 63.407 61.300 0.013 0.000 1.382 217 I CB -0.802 37.206 38.000 0.014 0.000 1.060 217 I HN 0.944 nan 8.210 nan 0.000 0.418 218 S N -0.071 115.634 115.700 0.008 0.000 2.359 218 S HA -0.263 4.207 4.470 -0.000 0.000 0.224 218 S C 2.036 176.640 174.600 0.006 0.000 1.035 218 S CA 1.843 60.047 58.200 0.007 0.000 1.018 218 S CB -0.564 62.639 63.200 0.006 0.000 0.876 218 S HN 0.627 nan 8.310 nan 0.000 0.448 219 E N 0.298 120.502 120.200 0.006 0.000 2.110 219 E HA -0.051 4.299 4.350 -0.000 0.000 0.193 219 E C 2.048 178.651 176.600 0.006 0.000 0.988 219 E CA 1.378 57.782 56.400 0.006 0.000 0.804 219 E CB -0.256 29.448 29.700 0.006 0.000 0.745 219 E HN 0.620 nan 8.360 nan 0.000 0.458 220 I N 1.085 121.660 120.570 0.008 0.000 2.179 220 I HA -0.296 3.874 4.170 -0.000 0.000 0.242 220 I C 2.235 178.356 176.117 0.007 0.000 1.088 220 I CA 1.247 62.552 61.300 0.008 0.000 1.357 220 I CB -0.143 37.864 38.000 0.011 0.000 1.051 220 I HN 0.001 nan 8.210 nan 0.000 0.409 221 K N 0.585 120.989 120.400 0.006 0.000 2.097 221 K HA -0.232 4.088 4.320 -0.000 0.000 0.206 221 K C 2.139 178.741 176.600 0.003 0.000 1.049 221 K CA 1.270 57.559 56.287 0.004 0.000 0.933 221 K CB -0.112 32.391 32.500 0.004 0.000 0.717 221 K HN 0.031 nan 8.250 nan 0.000 0.442 222 K N 1.224 121.626 120.400 0.003 0.000 2.097 222 K HA -0.077 4.243 4.320 -0.000 0.000 0.205 222 K C 1.840 178.441 176.600 0.002 0.000 1.050 222 K CA 1.346 57.635 56.287 0.002 0.000 0.938 222 K CB -0.208 32.293 32.500 0.002 0.000 0.718 222 K HN 0.121 nan 8.250 nan 0.000 0.442 223 A N 0.148 122.970 122.820 0.002 0.000 1.873 223 A HA -0.093 4.227 4.320 -0.000 0.000 0.215 223 A C 2.289 179.873 177.584 0.001 0.000 1.186 223 A CA 1.760 53.799 52.037 0.002 0.000 0.616 223 A CB -0.856 18.146 19.000 0.003 0.000 0.823 223 A HN 0.118 nan 8.150 nan 0.000 0.442 224 V N 0.814 120.729 119.914 0.002 0.000 2.324 224 V HA -0.297 3.823 4.120 -0.000 0.000 0.250 224 V C 2.218 178.312 176.094 -0.001 0.000 1.060 224 V CA 2.466 64.766 62.300 0.001 0.000 1.042 224 V CB -0.858 30.965 31.823 -0.000 0.000 0.650 224 V HN 0.510 nan 8.190 nan 0.000 0.450 225 D N 0.147 120.547 120.400 -0.000 0.000 2.097 225 D HA -0.123 4.517 4.640 -0.000 0.000 0.197 225 D C 2.038 178.337 176.300 -0.001 0.000 0.984 225 D CA 1.904 55.903 54.000 -0.001 0.000 0.826 225 D CB -0.279 40.521 40.800 -0.000 0.000 0.973 225 D HN 0.648 nan 8.370 nan 0.000 0.460 226 I N -1.704 118.865 120.570 -0.001 0.000 2.439 226 I HA -0.124 4.046 4.170 -0.000 0.000 0.251 226 I C 2.071 178.186 176.117 -0.003 0.000 1.139 226 I CA 0.630 61.929 61.300 -0.002 0.000 1.438 226 I CB -0.362 37.637 38.000 -0.002 0.000 1.085 226 I HN -0.219 nan 8.210 nan 0.000 0.427 227 V N 1.534 121.447 119.914 -0.003 0.000 2.427 227 V HA -0.254 3.866 4.120 -0.000 0.000 0.248 227 V C 1.463 177.555 176.094 -0.003 0.000 1.051 227 V CA 1.958 64.256 62.300 -0.004 0.000 1.048 227 V CB -1.412 30.409 31.823 -0.002 0.000 0.666 227 V HN 0.826 nan 8.190 nan 0.000 0.456 228 N N -0.132 118.566 118.700 -0.003 0.000 2.727 228 N HA -0.259 4.481 4.740 -0.000 0.000 0.249 228 N C 0.875 176.384 175.510 -0.002 0.000 1.048 228 N CA 0.280 53.328 53.050 -0.003 0.000 0.714 228 N CB -1.082 37.404 38.487 -0.003 0.000 0.959 228 N HN 0.803 nan 8.380 nan 0.000 0.544 229 G N -0.265 108.534 108.800 -0.002 0.000 2.187 229 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.261 229 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.261 229 G C 0.733 175.635 174.900 0.002 0.000 1.000 229 G CA 0.996 46.097 45.100 0.000 0.000 0.718 229 G HN 0.639 nan 8.290 nan 0.000 0.519 230 K N -0.466 119.933 120.400 -0.001 0.000 2.361 230 K HA 0.279 4.599 4.320 -0.000 0.000 0.196 230 K C 1.167 177.761 176.600 -0.010 0.000 1.039 230 K CA 0.895 57.179 56.287 -0.005 0.000 1.001 230 K CB 0.401 32.896 32.500 -0.009 0.000 0.795 230 K HN 0.371 nan 8.250 nan 0.000 0.495 231 S N 0.047 115.744 115.700 -0.005 0.000 2.595 231 S HA 0.325 4.795 4.470 -0.000 0.000 0.281 231 S C -0.515 174.098 174.600 0.022 0.000 1.117 231 S CA -0.868 57.328 58.200 -0.008 0.000 0.873 231 S CB 1.548 64.733 63.200 -0.025 0.000 1.108 231 S HN -0.127 nan 8.310 nan 0.000 0.477 232 V N 3.583 123.529 119.914 0.053 0.000 2.740 232 V HA 0.283 4.403 4.120 -0.000 0.000 0.303 232 V C -0.045 176.098 176.094 0.083 0.000 1.054 232 V CA 0.202 62.568 62.300 0.109 0.000 1.106 232 V CB 0.579 32.541 31.823 0.231 0.000 0.957 232 V HN 0.728 nan 8.190 nan 0.000 0.486 233 L N 4.409 125.684 121.223 0.086 0.000 2.381 233 L HA 0.590 4.930 4.340 -0.000 0.000 0.274 233 L C -0.315 176.617 176.870 0.104 0.000 0.988 233 L CA -0.289 54.590 54.840 0.064 0.000 0.824 233 L CB 1.948 44.025 42.059 0.030 0.000 1.263 233 L HN 0.737 nan 8.230 nan 0.000 0.410 234 E N 2.798 123.051 120.200 0.089 0.000 2.248 234 E HA 0.517 4.867 4.350 -0.000 0.000 0.267 234 E C -1.695 174.934 176.600 0.049 0.000 0.877 234 E CA -0.673 55.791 56.400 0.107 0.000 0.759 234 E CB 2.455 32.199 29.700 0.074 0.000 1.182 234 E HN 0.269 nan 8.360 nan 0.000 0.418 235 V N 3.112 123.055 119.914 0.049 0.000 2.394 235 V HA 0.381 4.501 4.120 -0.000 0.000 0.282 235 V C -0.146 175.957 176.094 0.015 0.000 1.031 235 V CA -0.417 61.898 62.300 0.026 0.000 0.881 235 V CB 1.465 33.304 31.823 0.026 0.000 0.982 235 V HN 0.621 nan 8.190 nan 0.000 0.451 236 S N 2.718 118.420 115.700 0.002 0.000 2.500 236 S HA 0.936 5.406 4.470 -0.000 0.000 0.301 236 S C -0.088 174.507 174.600 -0.008 0.000 1.092 236 S CA 0.283 58.478 58.200 -0.009 0.000 1.030 236 S CB 1.421 64.614 63.200 -0.012 0.000 1.031 236 S HN 1.435 nan 8.310 nan 0.000 0.483 237 G N 0.835 109.624 108.800 -0.018 0.000 2.350 237 G HA2 0.098 4.058 3.960 -0.000 0.000 0.304 237 G HA3 0.098 4.058 3.960 -0.000 0.000 0.304 237 G C -0.792 174.091 174.900 -0.028 0.000 1.421 237 G CA -0.379 44.713 45.100 -0.013 0.000 0.934 237 G HN 0.923 nan 8.290 nan 0.000 0.632 238 c N 2.590 121.182 118.600 -0.014 0.000 2.756 238 c HA 0.516 5.086 4.570 -0.000 0.000 0.504 238 c C 1.170 175.273 174.090 0.023 0.000 1.028 238 c CA -0.515 55.806 56.329 -0.014 0.000 1.167 238 c CB -2.602 39.914 42.510 0.010 0.000 1.444 238 c HN 0.685 nan 8.230 nan 0.000 0.577 239 V N 5.501 125.426 119.914 0.018 0.000 2.694 239 V HA -0.023 4.097 4.120 -0.000 0.000 0.306 239 V C 0.828 177.052 176.094 0.218 0.000 1.054 239 V CA 0.343 62.702 62.300 0.099 0.000 1.161 239 V CB -0.055 31.836 31.823 0.113 0.000 0.916 239 V HN 0.855 nan 8.190 nan 0.000 0.490 240 N N 2.041 120.852 118.700 0.184 0.000 2.479 240 N HA 0.088 4.828 4.740 -0.000 0.000 0.257 240 N C 0.984 176.612 175.510 0.197 0.000 1.232 240 N CA -0.484 52.676 53.050 0.184 0.000 0.920 240 N CB 0.590 39.131 38.487 0.090 0.000 1.105 240 N HN 0.688 nan 8.380 nan 0.000 0.444 241 I N 2.943 123.529 120.570 0.026 0.000 2.335 241 I HA -0.231 3.939 4.170 -0.000 0.000 0.251 241 I C 2.440 178.486 176.117 -0.117 0.000 1.129 241 I CA 1.752 62.880 61.300 -0.287 0.000 1.402 241 I CB -0.468 37.258 38.000 -0.455 0.000 1.069 241 I HN 0.702 nan 8.210 nan 0.000 0.424 242 R N 0.803 121.278 120.500 -0.042 0.000 2.313 242 R HA 0.133 4.473 4.340 -0.000 0.000 0.199 242 R C 1.508 177.812 176.300 0.006 0.000 0.958 242 R CA 1.086 57.172 56.100 -0.024 0.000 1.047 242 R CB -1.615 28.676 30.300 -0.016 0.000 0.955 242 R HN 0.770 nan 8.270 nan 0.000 0.481 243 N N -0.648 118.074 118.700 0.036 0.000 2.159 243 N HA -0.019 4.721 4.740 -0.000 0.000 0.217 243 N C 1.133 176.685 175.510 0.069 0.000 1.223 243 N CA 0.832 53.911 53.050 0.047 0.000 0.896 243 N CB 0.765 39.280 38.487 0.046 0.000 1.064 243 N HN 0.104 nan 8.380 nan 0.000 0.518 244 V N 1.511 121.486 119.914 0.102 0.000 2.453 244 V HA -0.038 4.082 4.120 -0.000 0.000 0.247 244 V C 2.687 178.833 176.094 0.086 0.000 1.048 244 V CA 1.528 63.912 62.300 0.141 0.000 1.049 244 V CB -0.588 31.413 31.823 0.297 0.000 0.672 244 V HN 0.286 nan 8.190 nan 0.000 0.457 245 R N 0.143 120.675 120.500 0.052 0.000 2.091 245 R HA -0.206 4.134 4.340 -0.000 0.000 0.238 245 R C 2.086 178.402 176.300 0.027 0.000 1.136 245 R CA 2.508 58.627 56.100 0.032 0.000 0.959 245 R CB -0.468 29.839 30.300 0.012 0.000 0.856 245 R HN 0.719 nan 8.270 nan 0.000 0.437 246 N N -0.075 118.641 118.700 0.026 0.000 2.104 246 N HA -0.178 4.562 4.740 -0.000 0.000 0.190 246 N C 1.800 177.324 175.510 0.023 0.000 1.024 246 N CA 1.640 54.703 53.050 0.021 0.000 0.853 246 N CB -0.120 38.379 38.487 0.020 0.000 1.008 246 N HN 0.232 nan 8.380 nan 0.000 0.424 247 I N 0.884 121.474 120.570 0.033 0.000 2.226 247 I HA -0.236 3.934 4.170 -0.000 0.000 0.245 247 I C 2.438 178.571 176.117 0.026 0.000 1.100 247 I CA 0.745 62.065 61.300 0.032 0.000 1.374 247 I CB -0.367 37.659 38.000 0.043 0.000 1.057 247 I HN 0.183 nan 8.210 nan 0.000 0.413 248 A N 0.875 123.713 122.820 0.030 0.000 1.933 248 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 248 A C 2.204 179.791 177.584 0.006 0.000 1.175 248 A CA 1.296 53.345 52.037 0.019 0.000 0.628 248 A CB -0.771 18.244 19.000 0.025 0.000 0.814 248 A HN 0.425 nan 8.150 nan 0.000 0.444 249 L N 0.366 121.594 121.223 0.008 0.000 2.551 249 L HA -0.081 4.259 4.340 -0.000 0.000 0.228 249 L C 2.658 179.528 176.870 0.001 0.000 1.153 249 L CA 1.221 56.062 54.840 0.002 0.000 0.851 249 L CB -0.661 41.400 42.059 0.004 0.000 0.959 249 L HN 0.636 nan 8.230 nan 0.000 0.451 250 T N -3.376 111.179 114.554 0.003 0.000 2.915 250 T HA -0.011 4.338 4.350 -0.000 0.000 0.269 250 T C 1.535 176.233 174.700 -0.003 0.000 1.071 250 T CA 0.899 63.000 62.100 0.002 0.000 1.132 250 T CB -0.024 68.847 68.868 0.006 0.000 0.878 250 T HN 0.471 nan 8.240 nan 0.000 0.479 251 G N 0.760 109.555 108.800 -0.008 0.000 2.138 251 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.193 251 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.193 251 G C 0.103 174.989 174.900 -0.022 0.000 0.998 251 G CA -0.069 45.021 45.100 -0.016 0.000 0.668 251 G HN 1.365 nan 8.290 nan 0.000 0.516 252 V N -2.318 117.585 119.914 -0.018 0.000 3.185 252 V HA 0.550 4.670 4.120 -0.000 0.000 0.305 252 V C 1.115 177.170 176.094 -0.065 0.000 1.090 252 V CA 0.645 62.934 62.300 -0.018 0.000 1.107 252 V CB 1.076 32.903 31.823 0.006 0.000 1.061 252 V HN 0.075 nan 8.190 nan 0.000 0.480 253 D N -0.219 120.121 120.400 -0.099 0.000 2.262 253 D HA 0.132 4.772 4.640 -0.000 0.000 0.212 253 D C -0.225 175.764 176.300 -0.519 0.000 0.964 253 D CA 1.491 55.297 54.000 -0.324 0.000 0.875 253 D CB 0.270 40.846 40.800 -0.373 0.000 0.996 253 D HN 0.677 nan 8.370 nan 0.000 0.497 254 Y N -0.398 119.905 120.300 0.005 0.000 2.524 254 Y HA 0.495 5.045 4.550 -0.000 0.000 0.347 254 Y C -0.311 175.585 175.900 -0.006 0.000 1.005 254 Y CA -0.863 57.237 58.100 0.001 0.000 1.025 254 Y CB 2.067 40.524 38.460 -0.005 0.000 1.275 254 Y HN -0.323 nan 8.280 nan 0.000 0.460 255 I N 2.347 123.011 120.570 0.156 0.000 2.439 255 I HA 0.373 4.543 4.170 -0.000 0.000 0.285 255 I C -0.766 175.369 176.117 0.031 0.000 1.021 255 I CA -0.641 60.702 61.300 0.072 0.000 1.091 255 I CB 1.712 39.739 38.000 0.044 0.000 1.242 255 I HN 0.604 nan 8.210 nan 0.000 0.439 256 S N 7.069 122.770 115.700 0.002 0.000 2.508 256 S HA 0.777 5.247 4.470 -0.000 0.000 0.284 256 S C -0.570 173.983 174.600 -0.078 0.000 1.192 256 S CA -0.643 57.535 58.200 -0.037 0.000 1.070 256 S CB 1.371 64.552 63.200 -0.031 0.000 1.004 256 S HN 0.473 nan 8.310 nan 0.000 0.493 257 I N 2.676 123.171 120.570 -0.126 0.000 2.468 257 I HA 0.365 4.535 4.170 -0.000 0.000 0.284 257 I C 1.270 177.310 176.117 -0.129 0.000 1.038 257 I CA -1.036 60.152 61.300 -0.187 0.000 1.083 257 I CB 1.750 39.497 38.000 -0.422 0.000 1.223 257 I HN 0.899 nan 8.210 nan 0.000 0.443 258 G N 3.884 112.640 108.800 -0.073 0.000 2.408 258 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.217 258 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.217 258 G C 1.317 176.213 174.900 -0.007 0.000 1.150 258 G CA 1.055 46.140 45.100 -0.025 0.000 0.776 258 G HN 0.816 nan 8.290 nan 0.000 0.542 259 c N 0.845 119.433 118.600 -0.021 0.000 2.573 259 c HA 0.431 5.001 4.570 -0.000 0.000 0.273 259 c C 2.364 176.493 174.090 0.064 0.000 1.346 259 c CA -0.376 55.978 56.329 0.043 0.000 1.702 259 c CB -1.745 40.798 42.510 0.055 0.000 1.751 259 c HN 0.521 nan 8.230 nan 0.000 0.583 260 I N 0.116 120.662 120.570 -0.039 0.000 3.419 260 I HA 0.106 4.276 4.170 -0.000 0.000 0.286 260 I C 1.660 177.698 176.117 -0.132 0.000 1.268 260 I CA 1.358 62.620 61.300 -0.065 0.000 1.414 260 I CB -0.526 37.388 38.000 -0.144 0.000 1.074 260 I HN 0.360 nan 8.210 nan 0.000 0.457 261 T N -1.784 112.763 114.554 -0.010 0.000 3.043 261 T HA 0.307 4.657 4.350 -0.000 0.000 0.272 261 T C 0.190 175.059 174.700 0.283 0.000 0.990 261 T CA -0.241 61.869 62.100 0.017 0.000 0.897 261 T CB -0.546 68.335 68.868 0.023 0.000 1.111 261 T HN 0.604 nan 8.240 nan 0.000 0.529 262 N N -0.677 118.217 118.700 0.325 0.000 2.416 262 N HA 0.482 5.222 4.740 -0.000 0.000 0.276 262 N C -0.457 175.178 175.510 0.210 0.000 1.261 262 N CA -0.388 52.824 53.050 0.270 0.000 0.790 262 N CB 1.355 39.921 38.487 0.132 0.000 1.554 262 N HN -0.081 nan 8.380 nan 0.000 0.481 263 S N -1.343 114.354 115.700 -0.006 0.000 3.587 263 S HA -0.175 4.295 4.470 -0.000 0.000 0.337 263 S C -0.521 174.081 174.600 0.004 0.000 1.119 263 S CA 1.179 59.353 58.200 -0.043 0.000 0.976 263 S CB -2.455 60.761 63.200 0.025 0.000 0.922 263 S HN 0.685 nan 8.310 nan 0.000 0.503 264 F N -0.790 119.153 119.950 -0.011 0.000 2.541 264 F HA 0.829 5.356 4.527 0.000 0.000 0.331 264 F C 0.068 175.857 175.800 -0.018 0.000 1.057 264 F CA -1.509 56.487 58.000 -0.007 0.000 0.975 264 F CB 0.689 39.674 39.000 -0.024 0.000 1.246 264 F HN -0.134 nan 8.300 nan 0.000 0.484 265 Q N 2.017 121.905 119.800 0.148 0.000 2.294 265 Q HA 0.242 4.582 4.340 -0.000 0.000 0.257 265 Q C -0.680 175.427 176.000 0.179 0.000 0.955 265 Q CA -0.176 55.660 55.803 0.055 0.000 0.936 265 Q CB 0.936 29.716 28.738 0.071 0.000 1.188 265 Q HN 0.795 nan 8.270 nan 0.000 0.420 266 N N 2.182 120.919 118.700 0.060 0.000 2.441 266 N HA 0.000 4.740 4.740 -0.000 0.000 0.251 266 N C -0.116 175.456 175.510 0.104 0.000 1.242 266 N CA 0.104 53.236 53.050 0.138 0.000 0.898 266 N CB 0.730 39.260 38.487 0.071 0.000 1.100 266 N HN 0.061 nan 8.380 nan 0.000 0.443 267 K N 1.437 121.901 120.400 0.106 0.000 2.118 267 K HA 0.125 4.445 4.320 -0.000 0.000 0.264 267 K C -0.607 176.029 176.600 0.061 0.000 1.000 267 K CA -0.322 56.009 56.287 0.073 0.000 0.929 267 K CB 0.717 33.257 32.500 0.067 0.000 1.021 267 K HN 0.500 nan 8.250 nan 0.000 0.463 268 D N 2.227 122.655 120.400 0.048 0.000 2.313 268 D HA 0.362 5.002 4.640 -0.000 0.000 0.239 268 D C -0.721 175.607 176.300 0.046 0.000 1.142 268 D CA -0.287 53.738 54.000 0.042 0.000 0.847 268 D CB 0.124 40.943 40.800 0.032 0.000 1.082 268 D HN 0.318 nan 8.370 nan 0.000 0.480 269 I N 2.452 123.052 120.570 0.050 0.000 2.656 269 I HA 0.560 4.730 4.170 -0.000 0.000 0.292 269 I C 0.454 176.606 176.117 0.058 0.000 1.144 269 I CA -0.888 60.446 61.300 0.058 0.000 1.038 269 I CB 2.474 40.512 38.000 0.063 0.000 1.244 269 I HN 0.373 nan 8.210 nan 0.000 0.420 270 G N 4.219 113.059 108.800 0.067 0.000 2.730 270 G HA2 0.714 4.674 3.960 -0.000 0.000 0.289 270 G HA3 0.714 4.674 3.960 -0.000 0.000 0.289 270 G C -2.043 172.914 174.900 0.095 0.000 1.341 270 G CA -0.635 44.506 45.100 0.068 0.000 0.932 270 G HN 0.359 nan 8.290 nan 0.000 0.481 271 L N 0.980 122.260 121.223 0.094 0.000 2.294 271 L HA 0.551 4.891 4.340 -0.000 0.000 0.283 271 L C -1.225 175.717 176.870 0.120 0.000 1.015 271 L CA -0.885 54.033 54.840 0.131 0.000 0.831 271 L CB 1.274 43.396 42.059 0.105 0.000 1.217 271 L HN 0.271 nan 8.230 nan 0.000 0.420 272 D N 5.947 126.434 120.400 0.145 0.000 2.217 272 D HA 0.460 5.100 4.640 -0.000 0.000 0.243 272 D C -0.456 175.929 176.300 0.142 0.000 1.054 272 D CA -0.066 54.003 54.000 0.115 0.000 0.838 272 D CB 2.207 43.063 40.800 0.092 0.000 1.162 272 D HN 0.250 nan 8.370 nan 0.000 0.472 273 I N 1.532 122.168 120.570 0.110 0.000 2.474 273 I HA 0.384 4.554 4.170 -0.000 0.000 0.294 273 I C 0.848 177.013 176.117 0.080 0.000 1.005 273 I CA -0.820 60.550 61.300 0.115 0.000 1.113 273 I CB 0.997 39.051 38.000 0.090 0.000 1.289 273 I HN 0.476 nan 8.210 nan 0.000 0.436 274 E N 0.000 120.247 120.200 0.078 0.000 2.725 274 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 274 E CA 0.000 56.432 56.400 0.053 0.000 0.976 274 E CB 0.000 29.725 29.700 0.042 0.000 0.812 274 E HN 0.000 nan 8.360 nan 0.000 0.440