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 2whd_1_B DATA FIRST_RESID 5 DATA SEQUENCE AAAPLRTRVC IIGSGPAAHT AAIYAARAEL KPVLFEGWMA NDIAAGGQLT DATA SEQUENCE TTTDVENFPG FPTGIMGIDL MDNCRAQSVR FGTNILSETV TEVDFSARPF DATA SEQUENCE RVTSDSTTVL ADTVVVATGA VARRLYFSGS DTYWNRGISA CAVCDGAAPI DATA SEQUENCE FRNKPIAVIG GGDSAMEEGN FLTKYGSQVY IIHRRNTFRA SKIMQARALS DATA SEQUENCE NPKIQVVWDS EVVEAYGGAG GGPLAGVKVK NLVTGEVSDL QVSGLFFAIG DATA SEQUENCE HEPATKFLNG QLELHADGYV ATKPGSTHTS VEGVFAAGDV QDKKYRQAIT DATA SEQUENCE AAGSGCMAAL DAEHYLQEV 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.601 177.584 0.029 0.000 1.274 5 A CA 0.000 52.057 52.037 0.033 0.000 0.836 5 A CB 0.000 19.014 19.000 0.024 0.000 0.831 6 A N -0.130 122.704 122.820 0.022 0.000 2.178 6 A HA 0.639 4.961 4.320 0.003 0.000 0.211 6 A C 1.143 178.739 177.584 0.020 0.000 1.157 6 A CA 1.494 53.542 52.037 0.019 0.000 0.780 6 A CB -0.326 18.682 19.000 0.014 0.000 0.828 6 A HN 1.768 nan 8.150 nan 0.000 0.476 7 A N 1.341 124.174 122.820 0.022 0.000 3.150 7 A HA 0.602 4.924 4.320 0.003 0.000 0.328 7 A C -2.756 174.846 177.584 0.030 0.000 1.104 7 A CA -1.281 50.770 52.037 0.022 0.000 0.937 7 A CB -0.333 18.676 19.000 0.016 0.000 1.073 7 A HN 0.208 nan 8.150 nan 0.000 0.497 8 P HA 0.393 nan 4.420 nan 0.000 0.280 8 P C -0.479 176.850 177.300 0.048 0.000 1.244 8 P CA -0.401 62.729 63.100 0.051 0.000 0.784 8 P CB 0.737 32.470 31.700 0.055 0.000 0.913 9 L N 3.821 125.077 121.223 0.055 0.000 2.416 9 L HA 0.216 4.558 4.340 0.003 0.000 0.272 9 L C 1.130 178.037 176.870 0.061 0.000 1.161 9 L CA 0.675 55.542 54.840 0.046 0.000 0.845 9 L CB -0.261 41.817 42.059 0.033 0.000 1.119 9 L HN 0.287 nan 8.230 nan 0.000 0.464 10 R N 1.156 121.687 120.500 0.051 0.000 2.445 10 R HA 0.707 5.049 4.340 0.003 0.000 0.308 10 R C -0.410 175.926 176.300 0.060 0.000 0.961 10 R CA -0.563 55.573 56.100 0.059 0.000 0.862 10 R CB 1.939 32.266 30.300 0.045 0.000 1.144 10 R HN 0.644 nan 8.270 nan 0.000 0.447 11 T N 0.307 114.909 114.554 0.079 0.000 2.894 11 T HA 0.256 4.608 4.350 0.003 0.000 0.309 11 T C 0.586 175.344 174.700 0.098 0.000 1.208 11 T CA -0.824 61.325 62.100 0.081 0.000 1.016 11 T CB 1.288 70.207 68.868 0.084 0.000 1.192 11 T HN 0.484 nan 8.240 nan 0.000 0.491 12 R N 1.551 122.105 120.500 0.091 0.000 2.115 12 R HA 0.140 4.482 4.340 0.003 0.000 0.230 12 R C 0.383 176.769 176.300 0.142 0.000 1.111 12 R CA 0.741 56.905 56.100 0.107 0.000 0.976 12 R CB -0.619 29.734 30.300 0.088 0.000 0.870 12 R HN 0.438 nan 8.270 nan 0.000 0.445 13 V N 0.481 120.475 119.914 0.133 0.000 2.567 13 V HA 0.170 4.292 4.120 0.003 0.000 0.298 13 V C -0.805 175.378 176.094 0.149 0.000 1.047 13 V CA -1.216 61.172 62.300 0.148 0.000 0.880 13 V CB 2.302 34.194 31.823 0.115 0.000 1.009 13 V HN 0.181 nan 8.190 nan 0.000 0.429 14 C N 7.303 126.715 119.300 0.187 0.000 2.281 14 C HA 0.744 5.206 4.460 0.003 0.000 0.325 14 C C -0.136 174.978 174.990 0.208 0.000 1.282 14 C CA -0.384 58.760 59.018 0.210 0.000 1.640 14 C CB -0.650 27.259 27.740 0.282 0.000 2.288 14 C HN 0.804 nan 8.230 nan 0.000 0.507 15 I N 7.228 127.910 120.570 0.187 0.000 2.354 15 I HA 0.428 4.600 4.170 0.003 0.000 0.292 15 I C -0.211 176.026 176.117 0.200 0.000 0.989 15 I CA -0.222 61.171 61.300 0.155 0.000 1.188 15 I CB 1.297 39.348 38.000 0.086 0.000 1.342 15 I HN 0.499 nan 8.210 nan 0.000 0.457 16 I N 6.023 126.696 120.570 0.171 0.000 2.328 16 I HA 0.713 4.885 4.170 0.003 0.000 0.287 16 I C 0.489 176.640 176.117 0.056 0.000 1.012 16 I CA -0.240 61.139 61.300 0.131 0.000 1.195 16 I CB 1.147 39.208 38.000 0.101 0.000 1.350 16 I HN 0.826 nan 8.210 nan 0.000 0.464 17 G N 4.028 112.845 108.800 0.028 0.000 2.357 17 G HA2 0.051 4.013 3.960 0.003 0.000 0.643 17 G HA3 0.051 4.013 3.960 0.003 0.000 0.643 17 G C -0.333 174.537 174.900 -0.050 0.000 1.358 17 G CA -0.199 44.896 45.100 -0.008 0.000 0.986 17 G HN 0.717 nan 8.290 nan 0.000 0.620 18 S N -1.015 114.660 115.700 -0.042 0.000 3.093 18 S HA 0.617 5.089 4.470 0.003 0.000 0.251 18 S C 0.910 175.559 174.600 0.081 0.000 0.905 18 S CA 0.844 58.999 58.200 -0.076 0.000 1.124 18 S CB 0.350 63.573 63.200 0.039 0.000 1.124 18 S HN 2.032 nan 8.310 nan 0.000 0.574 19 G N 2.274 111.115 108.800 0.069 0.000 2.510 19 G HA2 0.550 4.512 3.960 0.003 0.000 0.280 19 G HA3 0.550 4.512 3.960 0.003 0.000 0.280 19 G C -1.775 173.229 174.900 0.173 0.000 1.386 19 G CA -1.745 43.428 45.100 0.122 0.000 1.047 19 G HN 0.144 nan 8.290 nan 0.000 0.527 20 P HA -0.121 nan 4.420 nan 0.000 0.216 20 P C 2.033 179.440 177.300 0.179 0.000 1.153 20 P CA 2.310 65.515 63.100 0.175 0.000 0.858 20 P CB 0.045 31.858 31.700 0.188 0.000 0.789 21 A N 0.085 122.986 122.820 0.136 0.000 1.845 21 A HA -0.112 4.210 4.320 0.003 0.000 0.215 21 A C 2.389 180.028 177.584 0.091 0.000 1.195 21 A CA 2.360 54.463 52.037 0.110 0.000 0.616 21 A CB -1.676 17.380 19.000 0.094 0.000 0.832 21 A HN 0.188 nan 8.150 nan 0.000 0.443 22 A N -1.065 121.785 122.820 0.049 0.000 1.873 22 A HA -0.254 4.067 4.320 0.003 0.000 0.218 22 A C 2.105 179.668 177.584 -0.035 0.000 1.193 22 A CA 1.853 53.875 52.037 -0.025 0.000 0.629 22 A CB -1.065 17.862 19.000 -0.121 0.000 0.826 22 A HN 0.675 nan 8.150 nan 0.000 0.447 23 H N -0.572 118.557 119.070 0.098 0.000 2.389 23 H HA -0.069 4.490 4.556 0.004 0.000 0.299 23 H C 2.314 177.725 175.328 0.138 0.000 1.081 23 H CA 1.873 57.984 56.048 0.105 0.000 1.345 23 H CB -0.577 29.235 29.762 0.084 0.000 1.393 23 H HN 0.485 nan 8.280 nan 0.000 0.520 24 T N 0.799 115.508 114.554 0.259 0.000 2.821 24 T HA -0.056 4.296 4.350 0.003 0.000 0.267 24 T C 2.326 177.180 174.700 0.257 0.000 1.046 24 T CA 1.019 63.279 62.100 0.267 0.000 1.139 24 T CB -0.308 68.697 68.868 0.229 0.000 0.871 24 T HN 0.421 nan 8.240 nan 0.000 0.454 25 A N 1.569 124.484 122.820 0.159 0.000 1.908 25 A HA 0.099 4.420 4.320 0.003 0.000 0.218 25 A C 2.641 180.315 177.584 0.150 0.000 1.181 25 A CA 1.888 53.997 52.037 0.120 0.000 0.627 25 A CB -1.107 17.935 19.000 0.069 0.000 0.818 25 A HN 0.508 nan 8.150 nan 0.000 0.445 26 A N -0.065 122.842 122.820 0.144 0.000 1.902 26 A HA -0.074 4.248 4.320 0.003 0.000 0.217 26 A C 2.125 179.808 177.584 0.165 0.000 1.181 26 A CA 1.488 53.611 52.037 0.145 0.000 0.623 26 A CB -0.609 18.481 19.000 0.150 0.000 0.818 26 A HN 0.505 nan 8.150 nan 0.000 0.443 27 I N -1.981 118.706 120.570 0.195 0.000 2.163 27 I HA -0.304 3.868 4.170 0.003 0.000 0.243 27 I C 2.439 178.517 176.117 -0.064 0.000 1.085 27 I CA 1.661 63.028 61.300 0.112 0.000 1.347 27 I CB -0.501 37.575 38.000 0.128 0.000 1.044 27 I HN 0.390 nan 8.210 nan 0.000 0.408 28 Y N 0.700 120.988 120.300 -0.020 0.000 2.163 28 Y HA -0.192 4.360 4.550 0.003 0.000 0.288 28 Y C 2.656 178.533 175.900 -0.039 0.000 1.136 28 Y CA 1.418 59.486 58.100 -0.053 0.000 1.147 28 Y CB -0.762 37.677 38.460 -0.035 0.000 0.987 28 Y HN 0.107 nan 8.280 nan 0.000 0.509 29 A N 0.057 122.963 122.820 0.143 0.000 1.877 29 A HA -0.159 4.163 4.320 0.003 0.000 0.216 29 A C 2.445 180.064 177.584 0.059 0.000 1.186 29 A CA 1.974 54.065 52.037 0.089 0.000 0.620 29 A CB -1.329 17.723 19.000 0.087 0.000 0.822 29 A HN 0.407 nan 8.150 nan 0.000 0.443 30 A N -0.183 122.674 122.820 0.063 0.000 1.877 30 A HA -0.180 4.142 4.320 0.003 0.000 0.216 30 A C 2.228 179.818 177.584 0.009 0.000 1.186 30 A CA 1.568 53.645 52.037 0.068 0.000 0.620 30 A CB -0.502 18.581 19.000 0.138 0.000 0.822 30 A HN 0.549 nan 8.150 nan 0.000 0.443 31 R N -0.555 119.869 120.500 -0.126 0.000 2.152 31 R HA -0.020 4.322 4.340 0.003 0.000 0.232 31 R C 1.866 178.099 176.300 -0.112 0.000 1.117 31 R CA 0.937 56.894 56.100 -0.239 0.000 0.981 31 R CB -0.358 29.610 30.300 -0.554 0.000 0.870 31 R HN 0.474 nan 8.270 nan 0.000 0.451 32 A N 0.938 123.729 122.820 -0.049 0.000 2.276 32 A HA 0.009 4.331 4.320 0.003 0.000 0.212 32 A C -0.035 177.556 177.584 0.011 0.000 1.230 32 A CA 0.023 52.056 52.037 -0.006 0.000 0.844 32 A CB -0.180 18.837 19.000 0.029 0.000 0.860 32 A HN 0.374 nan 8.150 nan 0.000 0.486 33 E N -1.821 118.387 120.200 0.012 0.000 2.513 33 E HA -0.196 4.155 4.350 0.003 0.000 0.257 33 E C 0.186 176.807 176.600 0.035 0.000 1.098 33 E CA 0.487 56.903 56.400 0.028 0.000 0.752 33 E CB -1.795 27.918 29.700 0.022 0.000 1.324 33 E HN 0.683 nan 8.360 nan 0.000 0.403 34 L N -0.138 121.111 121.223 0.043 0.000 2.607 34 L HA 0.149 4.491 4.340 0.003 0.000 0.228 34 L C 0.658 177.562 176.870 0.056 0.000 1.123 34 L CA -0.155 54.715 54.840 0.051 0.000 0.890 34 L CB 0.106 42.201 42.059 0.059 0.000 1.103 34 L HN 0.111 nan 8.230 nan 0.000 0.468 35 K N 0.910 121.343 120.400 0.055 0.000 4.007 35 K HA -0.142 4.180 4.320 0.003 0.000 0.279 35 K C -2.331 174.303 176.600 0.056 0.000 0.919 35 K CA -0.172 56.147 56.287 0.053 0.000 0.800 35 K CB -1.124 31.402 32.500 0.044 0.000 1.572 35 K HN 0.202 nan 8.250 nan 0.000 0.443 36 P HA 0.133 nan 4.420 nan 0.000 0.275 36 P C -0.165 177.161 177.300 0.043 0.000 1.228 36 P CA -0.345 62.794 63.100 0.066 0.000 0.786 36 P CB 1.097 32.843 31.700 0.076 0.000 0.927 37 V N 4.289 124.225 119.914 0.036 0.000 2.370 37 V HA 0.328 4.450 4.120 0.003 0.000 0.283 37 V C 0.429 176.504 176.094 -0.031 0.000 1.023 37 V CA -0.588 61.694 62.300 -0.029 0.000 0.857 37 V CB 1.173 32.963 31.823 -0.056 0.000 0.985 37 V HN 0.460 nan 8.190 nan 0.000 0.443 38 L N 5.214 126.387 121.223 -0.084 0.000 2.341 38 L HA 0.645 4.986 4.340 0.003 0.000 0.278 38 L C -1.219 175.575 176.870 -0.128 0.000 1.005 38 L CA -0.379 54.438 54.840 -0.039 0.000 0.818 38 L CB 1.423 43.467 42.059 -0.025 0.000 1.259 38 L HN 0.508 nan 8.230 nan 0.000 0.418 39 F N 3.623 123.575 119.950 0.003 0.000 2.350 39 F HA 0.198 4.727 4.527 0.002 0.000 0.365 39 F C 1.314 177.102 175.800 -0.020 0.000 1.122 39 F CA -0.341 57.658 58.000 -0.001 0.000 1.139 39 F CB 1.119 40.109 39.000 -0.016 0.000 1.220 39 F HN 0.623 nan 8.300 nan 0.000 0.499 40 E N 2.501 122.782 120.200 0.136 0.000 2.502 40 E HA 0.321 4.673 4.350 0.003 0.000 0.194 40 E C 0.877 177.539 176.600 0.103 0.000 1.062 40 E CA 0.369 56.826 56.400 0.095 0.000 0.867 40 E CB 0.124 29.889 29.700 0.110 0.000 0.888 40 E HN 0.702 nan 8.360 nan 0.000 0.510 41 G N 1.235 110.121 108.800 0.144 0.000 2.755 41 G HA2 -0.290 3.672 3.960 0.003 0.000 0.686 41 G HA3 -0.290 3.672 3.960 0.003 0.000 0.686 41 G C -1.129 173.898 174.900 0.212 0.000 1.427 41 G CA -0.214 44.960 45.100 0.122 0.000 0.873 41 G HN 0.361 nan 8.290 nan 0.000 0.580 42 W N 3.771 125.076 121.300 0.008 0.000 2.394 42 W HA 0.494 5.155 4.660 0.002 0.000 0.312 42 W C 0.700 177.213 176.519 -0.010 0.000 0.981 42 W CA -0.920 56.427 57.345 0.004 0.000 1.519 42 W CB -0.135 29.329 29.460 0.007 0.000 1.304 42 W HN 0.928 nan 8.180 nan 0.000 0.412 43 M N 3.355 122.709 119.600 -0.410 0.000 2.333 43 M HA -0.279 4.203 4.480 0.003 0.000 0.199 43 M C 0.719 176.923 176.300 -0.159 0.000 0.376 43 M CA 1.073 56.167 55.300 -0.342 0.000 0.440 43 M CB -1.659 30.649 32.600 -0.486 0.000 1.506 43 M HN 0.428 nan 8.290 nan 0.000 0.889 44 A N 1.089 123.860 122.820 -0.081 0.000 2.567 44 A HA 0.300 4.622 4.320 0.003 0.000 0.240 44 A C 1.251 178.791 177.584 -0.073 0.000 1.053 44 A CA 0.833 52.833 52.037 -0.061 0.000 0.755 44 A CB 0.013 18.972 19.000 -0.068 0.000 0.978 44 A HN 0.805 nan 8.150 nan 0.000 0.507 45 N N 0.571 119.232 118.700 -0.066 0.000 2.800 45 N HA -0.174 4.568 4.740 0.003 0.000 0.250 45 N C -0.238 175.234 175.510 -0.063 0.000 1.078 45 N CA 1.669 54.686 53.050 -0.056 0.000 0.804 45 N CB -1.150 37.309 38.487 -0.047 0.000 1.135 45 N HN 0.796 nan 8.380 nan 0.000 0.565 46 D N -1.607 118.744 120.400 -0.082 0.000 2.870 46 D HA -0.181 4.461 4.640 0.003 0.000 0.228 46 D C -0.466 175.778 176.300 -0.093 0.000 1.147 46 D CA 1.226 55.168 54.000 -0.097 0.000 0.757 46 D CB -0.926 39.821 40.800 -0.089 0.000 1.091 46 D HN 0.474 nan 8.370 nan 0.000 0.429 47 I N -0.064 120.453 120.570 -0.089 0.000 2.545 47 I HA 0.551 4.722 4.170 0.003 0.000 0.292 47 I C 0.844 176.902 176.117 -0.098 0.000 1.040 47 I CA -1.166 60.090 61.300 -0.074 0.000 1.068 47 I CB 1.637 39.615 38.000 -0.038 0.000 1.251 47 I HN 0.008 nan 8.210 nan 0.000 0.424 48 A N 4.486 127.244 122.820 -0.104 0.000 2.507 48 A HA 0.514 4.836 4.320 0.003 0.000 0.235 48 A C 0.700 178.243 177.584 -0.067 0.000 1.070 48 A CA 0.024 51.987 52.037 -0.123 0.000 0.768 48 A CB 0.142 19.077 19.000 -0.109 0.000 1.011 48 A HN 0.942 nan 8.150 nan 0.000 0.502 49 A N 0.491 123.277 122.820 -0.057 0.000 2.565 49 A HA 0.471 4.793 4.320 0.003 0.000 0.237 49 A C 1.602 179.205 177.584 0.032 0.000 1.053 49 A CA 1.032 53.079 52.037 0.016 0.000 0.755 49 A CB -0.601 18.434 19.000 0.057 0.000 0.980 49 A HN 2.737 nan 8.150 nan 0.000 0.506 50 G N 0.778 109.624 108.800 0.077 0.000 2.391 50 G HA2 0.379 4.341 3.960 0.003 0.000 0.204 50 G HA3 0.379 4.341 3.960 0.003 0.000 0.204 50 G C 1.549 176.480 174.900 0.053 0.000 1.012 50 G CA 0.699 45.840 45.100 0.069 0.000 0.651 50 G HN 3.118 nan 8.290 nan 0.000 0.494 51 G N -0.443 108.376 108.800 0.032 0.000 2.627 51 G HA2 0.019 3.981 3.960 0.003 0.000 0.214 51 G HA3 0.019 3.981 3.960 0.003 0.000 0.214 51 G C 0.494 175.409 174.900 0.025 0.000 1.331 51 G CA 0.786 45.906 45.100 0.032 0.000 0.891 51 G HN 1.012 nan 8.290 nan 0.000 0.539 52 Q N -0.749 119.075 119.800 0.040 0.000 2.135 52 Q HA -0.097 4.245 4.340 0.003 0.000 0.204 52 Q C 2.805 178.827 176.000 0.037 0.000 0.981 52 Q CA 1.674 57.506 55.803 0.048 0.000 0.856 52 Q CB -0.174 28.609 28.738 0.075 0.000 0.902 52 Q HN 0.438 nan 8.270 nan 0.000 0.425 53 L N 0.640 121.878 121.223 0.023 0.000 2.189 53 L HA -0.198 4.144 4.340 0.003 0.000 0.214 53 L C 2.545 179.407 176.870 -0.013 0.000 1.097 53 L CA 2.231 57.070 54.840 -0.001 0.000 0.764 53 L CB -1.255 40.783 42.059 -0.034 0.000 0.900 53 L HN 0.432 nan 8.230 nan 0.000 0.436 54 T N -5.263 109.285 114.554 -0.010 0.000 3.072 54 T HA -0.113 4.239 4.350 0.003 0.000 0.266 54 T C 1.527 176.227 174.700 -0.001 0.000 1.127 54 T CA 1.125 63.215 62.100 -0.017 0.000 1.107 54 T CB -0.694 68.159 68.868 -0.024 0.000 0.910 54 T HN 0.464 nan 8.240 nan 0.000 0.513 55 T N -1.622 112.943 114.554 0.019 0.000 3.144 55 T HA 0.283 4.635 4.350 0.003 0.000 0.249 55 T C 0.568 175.304 174.700 0.060 0.000 1.089 55 T CA -0.110 62.017 62.100 0.046 0.000 0.989 55 T CB -0.026 68.882 68.868 0.068 0.000 0.992 55 T HN 0.350 nan 8.240 nan 0.000 0.540 56 T N 0.342 114.918 114.554 0.036 0.000 2.907 56 T HA 0.538 4.890 4.350 0.003 0.000 0.290 56 T C 0.954 175.661 174.700 0.011 0.000 1.066 56 T CA 0.029 62.149 62.100 0.033 0.000 1.012 56 T CB 1.950 70.836 68.868 0.030 0.000 1.184 56 T HN 0.227 nan 8.240 nan 0.000 0.522 57 T N -1.055 113.506 114.554 0.011 0.000 2.969 57 T HA 0.319 4.671 4.350 0.003 0.000 0.250 57 T C -0.078 174.617 174.700 -0.009 0.000 1.021 57 T CA -0.035 62.066 62.100 0.002 0.000 1.003 57 T CB 0.148 69.025 68.868 0.014 0.000 1.040 57 T HN 0.510 nan 8.240 nan 0.000 0.492 58 D N 0.976 121.372 120.400 -0.006 0.000 2.365 58 D HA 0.390 5.032 4.640 0.003 0.000 0.235 58 D C -1.510 174.789 176.300 -0.002 0.000 1.368 58 D CA -0.421 53.576 54.000 -0.005 0.000 1.001 58 D CB 1.649 42.455 40.800 0.010 0.000 1.364 58 D HN 0.032 nan 8.370 nan 0.000 0.577 59 V N 4.472 124.374 119.914 -0.019 0.000 2.370 59 V HA 0.399 4.520 4.120 0.003 0.000 0.283 59 V C 0.683 176.799 176.094 0.036 0.000 1.023 59 V CA -0.433 61.867 62.300 0.001 0.000 0.857 59 V CB 1.710 33.508 31.823 -0.043 0.000 0.985 59 V HN 0.536 nan 8.190 nan 0.000 0.443 60 E N 3.097 123.338 120.200 0.069 0.000 2.541 60 E HA 0.065 4.417 4.350 0.003 0.000 0.219 60 E C 0.451 177.119 176.600 0.114 0.000 0.922 60 E CA 0.199 56.651 56.400 0.087 0.000 1.095 60 E CB 0.566 30.306 29.700 0.066 0.000 1.112 60 E HN 0.865 nan 8.360 nan 0.000 0.516 61 N N -0.020 118.754 118.700 0.123 0.000 2.282 61 N HA 0.037 4.778 4.740 0.003 0.000 0.240 61 N C -0.603 174.993 175.510 0.145 0.000 1.182 61 N CA -0.409 52.706 53.050 0.108 0.000 0.874 61 N CB -0.650 37.876 38.487 0.066 0.000 1.126 61 N HN -0.105 nan 8.380 nan 0.000 0.516 62 F N 3.213 123.214 119.950 0.085 0.000 2.371 62 F HA 0.475 5.004 4.527 0.003 0.000 0.363 62 F C -2.043 173.886 175.800 0.214 0.000 1.122 62 F CA -2.300 55.772 58.000 0.120 0.000 1.129 62 F CB 1.052 40.102 39.000 0.083 0.000 1.173 62 F HN -0.062 nan 8.300 nan 0.000 0.489 63 P HA 0.190 nan 4.420 nan 0.000 0.264 63 P C 0.382 177.769 177.300 0.146 0.000 1.193 63 P CA 0.796 63.916 63.100 0.032 0.000 0.763 63 P CB 1.045 32.679 31.700 -0.110 0.000 0.810 64 G N 1.980 110.817 108.800 0.062 0.000 2.260 64 G HA2 -0.161 3.801 3.960 0.003 0.000 0.179 64 G HA3 -0.161 3.801 3.960 0.003 0.000 0.179 64 G C -0.295 174.316 174.900 -0.482 0.000 1.002 64 G CA -0.602 44.375 45.100 -0.205 0.000 0.677 64 G HN 0.405 nan 8.290 nan 0.000 0.486 65 F N 1.312 121.327 119.950 0.108 0.000 2.453 65 F HA 0.449 4.978 4.527 0.003 0.000 0.358 65 F C -1.386 174.452 175.800 0.062 0.000 1.129 65 F CA -2.016 56.034 58.000 0.084 0.000 1.200 65 F CB 1.886 40.945 39.000 0.098 0.000 1.431 65 F HN -0.139 nan 8.300 nan 0.000 0.503 66 P HA -0.096 nan 4.420 nan 0.000 0.223 66 P C 1.099 178.457 177.300 0.098 0.000 1.144 66 P CA 1.314 64.467 63.100 0.087 0.000 0.783 66 P CB 0.248 31.974 31.700 0.044 0.000 0.771 67 T N -2.002 112.627 114.554 0.125 0.000 3.040 67 T HA 0.462 4.814 4.350 0.003 0.000 0.266 67 T C 0.652 175.414 174.700 0.102 0.000 1.005 67 T CA 0.417 62.576 62.100 0.098 0.000 0.906 67 T CB 0.144 69.064 68.868 0.086 0.000 1.082 67 T HN 0.309 nan 8.240 nan 0.000 0.531 68 G N 1.542 110.427 108.800 0.142 0.000 2.796 68 G HA2 -0.056 3.906 3.960 0.003 0.000 0.571 68 G HA3 -0.056 3.906 3.960 0.003 0.000 0.571 68 G C -0.973 173.964 174.900 0.062 0.000 1.370 68 G CA -0.348 44.814 45.100 0.104 0.000 0.856 68 G HN 0.589 nan 8.290 nan 0.000 0.538 69 I N -0.651 119.891 120.570 -0.047 0.000 2.785 69 I HA 0.521 4.693 4.170 0.003 0.000 0.293 69 I C 0.207 176.235 176.117 -0.149 0.000 1.446 69 I CA -1.304 59.905 61.300 -0.152 0.000 1.028 69 I CB 1.603 39.328 38.000 -0.459 0.000 1.349 69 I HN 0.801 nan 8.210 nan 0.000 0.438 70 M N 5.144 124.673 119.600 -0.119 0.000 2.228 70 M HA 0.198 4.680 4.480 0.003 0.000 0.351 70 M C 1.471 177.690 176.300 -0.136 0.000 1.233 70 M CA 0.620 55.864 55.300 -0.095 0.000 1.129 70 M CB 0.844 33.407 32.600 -0.062 0.000 1.604 70 M HN 0.900 nan 8.290 nan 0.000 0.457 71 G N 2.660 111.396 108.800 -0.106 0.000 2.529 71 G HA2 -0.228 3.734 3.960 0.003 0.000 0.219 71 G HA3 -0.228 3.734 3.960 0.003 0.000 0.219 71 G C 1.221 176.049 174.900 -0.119 0.000 1.177 71 G CA 1.112 46.142 45.100 -0.116 0.000 0.773 71 G HN 0.680 nan 8.290 nan 0.000 0.573 72 I N 1.359 121.878 120.570 -0.084 0.000 2.208 72 I HA -0.148 4.024 4.170 0.003 0.000 0.245 72 I C 2.302 178.360 176.117 -0.098 0.000 1.097 72 I CA 1.611 62.865 61.300 -0.077 0.000 1.363 72 I CB -0.153 37.815 38.000 -0.052 0.000 1.051 72 I HN 0.068 nan 8.210 nan 0.000 0.413 73 D N -0.058 120.275 120.400 -0.112 0.000 2.117 73 D HA -0.145 4.497 4.640 0.003 0.000 0.198 73 D C 2.090 178.287 176.300 -0.171 0.000 0.982 73 D CA 0.960 54.889 54.000 -0.118 0.000 0.828 73 D CB -0.424 40.314 40.800 -0.103 0.000 0.967 73 D HN 0.169 nan 8.370 nan 0.000 0.464 74 L N 0.652 121.719 121.223 -0.260 0.000 2.012 74 L HA -0.150 4.192 4.340 0.003 0.000 0.210 74 L C 1.974 178.685 176.870 -0.265 0.000 1.073 74 L CA 1.636 56.255 54.840 -0.368 0.000 0.748 74 L CB -0.503 41.230 42.059 -0.542 0.000 0.891 74 L HN -0.073 nan 8.230 nan 0.000 0.431 75 M N -1.054 118.422 119.600 -0.207 0.000 2.254 75 M HA -0.107 4.375 4.480 0.003 0.000 0.265 75 M C 1.851 178.049 176.300 -0.170 0.000 1.066 75 M CA 0.995 56.196 55.300 -0.166 0.000 1.123 75 M CB -1.401 31.140 32.600 -0.099 0.000 1.388 75 M HN 0.224 nan 8.290 nan 0.000 0.425 76 D N 0.917 121.238 120.400 -0.132 0.000 2.123 76 D HA -0.144 4.498 4.640 0.003 0.000 0.196 76 D C 1.721 177.948 176.300 -0.122 0.000 0.992 76 D CA 1.074 55.007 54.000 -0.111 0.000 0.833 76 D CB -0.293 40.460 40.800 -0.078 0.000 0.954 76 D HN 0.302 nan 8.370 nan 0.000 0.455 77 N N -0.110 118.520 118.700 -0.117 0.000 2.142 77 N HA -0.094 4.648 4.740 0.003 0.000 0.186 77 N C 1.973 177.422 175.510 -0.101 0.000 1.023 77 N CA 0.547 53.549 53.050 -0.079 0.000 0.852 77 N CB -0.807 37.662 38.487 -0.031 0.000 0.998 77 N HN 0.222 nan 8.380 nan 0.000 0.424 78 C N 0.879 120.084 119.300 -0.159 0.000 2.413 78 C HA -0.072 4.389 4.460 0.003 0.000 0.276 78 C C 2.740 177.516 174.990 -0.356 0.000 1.236 78 C CA 0.457 59.362 59.018 -0.189 0.000 1.735 78 C CB -0.902 26.721 27.740 -0.196 0.000 2.031 78 C HN 0.476 nan 8.230 nan 0.000 0.474 79 R N 0.904 121.071 120.500 -0.554 0.000 2.081 79 R HA -0.116 4.226 4.340 0.003 0.000 0.235 79 R C 2.226 178.437 176.300 -0.149 0.000 1.131 79 R CA 1.704 57.516 56.100 -0.480 0.000 0.960 79 R CB -0.422 29.688 30.300 -0.316 0.000 0.856 79 R HN 0.493 nan 8.270 nan 0.000 0.436 80 A N 0.371 123.119 122.820 -0.120 0.000 2.070 80 A HA -0.205 4.116 4.320 0.003 0.000 0.220 80 A C 1.987 179.524 177.584 -0.079 0.000 1.159 80 A CA 1.344 53.334 52.037 -0.079 0.000 0.656 80 A CB -0.360 18.597 19.000 -0.071 0.000 0.800 80 A HN 0.536 nan 8.150 nan 0.000 0.453 81 Q N -0.612 119.157 119.800 -0.051 0.000 2.089 81 Q HA -0.073 4.269 4.340 0.003 0.000 0.195 81 Q C 2.212 178.262 176.000 0.084 0.000 0.963 81 Q CA 1.371 57.173 55.803 -0.001 0.000 0.834 81 Q CB -0.059 28.733 28.738 0.090 0.000 0.906 81 Q HN 0.569 nan 8.270 nan 0.000 0.452 82 S N -0.092 115.686 115.700 0.131 0.000 2.374 82 S HA -0.154 4.318 4.470 0.003 0.000 0.227 82 S C 1.914 176.595 174.600 0.135 0.000 1.037 82 S CA 1.411 59.737 58.200 0.211 0.000 1.024 82 S CB -0.261 63.127 63.200 0.312 0.000 0.861 82 S HN 0.243 nan 8.310 nan 0.000 0.456 83 V N 1.831 121.776 119.914 0.051 0.000 2.358 83 V HA -0.120 4.001 4.120 0.003 0.000 0.246 83 V C 2.503 178.567 176.094 -0.051 0.000 1.047 83 V CA 1.627 63.934 62.300 0.011 0.000 1.035 83 V CB -0.617 31.200 31.823 -0.010 0.000 0.658 83 V HN 0.410 nan 8.190 nan 0.000 0.452 84 R N -0.381 120.024 120.500 -0.159 0.000 2.127 84 R HA -0.174 4.167 4.340 0.003 0.000 0.238 84 R C 1.722 177.786 176.300 -0.393 0.000 1.134 84 R CA 1.847 57.741 56.100 -0.343 0.000 0.975 84 R CB -0.199 29.770 30.300 -0.552 0.000 0.865 84 R HN 0.474 nan 8.270 nan 0.000 0.447 85 F N -0.590 119.362 119.950 0.004 0.000 2.692 85 F HA 0.306 4.835 4.527 0.003 0.000 0.303 85 F C 1.479 177.284 175.800 0.008 0.000 1.114 85 F CA 0.627 58.627 58.000 0.000 0.000 1.361 85 F CB 0.878 39.873 39.000 -0.008 0.000 1.063 85 F HN 0.321 nan 8.300 nan 0.000 0.550 86 G N -0.334 108.537 108.800 0.118 0.000 2.179 86 G HA2 -0.249 3.713 3.960 0.003 0.000 0.220 86 G HA3 -0.249 3.713 3.960 0.003 0.000 0.220 86 G C 0.422 175.366 174.900 0.074 0.000 0.990 86 G CA -0.052 45.098 45.100 0.083 0.000 0.646 86 G HN 0.209 nan 8.290 nan 0.000 0.517 87 T N 1.412 116.023 114.554 0.095 0.000 2.934 87 T HA 0.319 4.671 4.350 0.003 0.000 0.306 87 T C 0.377 175.102 174.700 0.041 0.000 1.042 87 T CA 0.632 62.779 62.100 0.078 0.000 1.145 87 T CB 0.946 69.881 68.868 0.110 0.000 0.982 87 T HN 0.447 nan 8.240 nan 0.000 0.544 88 N N 3.419 122.127 118.700 0.014 0.000 2.439 88 N HA 0.240 4.982 4.740 0.003 0.000 0.249 88 N C -0.972 174.507 175.510 -0.052 0.000 1.003 88 N CA -0.510 52.528 53.050 -0.019 0.000 0.942 88 N CB 0.146 38.613 38.487 -0.033 0.000 1.115 88 N HN 0.512 nan 8.380 nan 0.000 0.505 89 I N 4.402 124.949 120.570 -0.037 0.000 2.330 89 I HA 0.248 4.420 4.170 0.003 0.000 0.289 89 I C -0.133 175.936 176.117 -0.079 0.000 1.001 89 I CA -0.789 60.485 61.300 -0.044 0.000 1.193 89 I CB 1.085 39.106 38.000 0.035 0.000 1.345 89 I HN 0.273 nan 8.210 nan 0.000 0.461 90 L N 5.657 126.772 121.223 -0.179 0.000 2.276 90 L HA 0.303 4.644 4.340 0.003 0.000 0.286 90 L C 0.743 177.605 176.870 -0.013 0.000 1.061 90 L CA -0.269 54.472 54.840 -0.164 0.000 0.807 90 L CB 1.175 42.990 42.059 -0.407 0.000 1.177 90 L HN 0.547 nan 8.230 nan 0.000 0.429 91 S N 2.718 118.448 115.700 0.050 0.000 3.456 91 S HA 0.169 4.641 4.470 0.003 0.000 0.229 91 S C -0.115 174.606 174.600 0.201 0.000 1.416 91 S CA -0.287 58.007 58.200 0.155 0.000 1.197 91 S CB -0.661 62.647 63.200 0.179 0.000 1.201 91 S HN 0.570 nan 8.310 nan 0.000 0.479 92 E N 0.402 120.737 120.200 0.225 0.000 2.343 92 E HA 0.352 4.704 4.350 0.003 0.000 0.270 92 E C -0.873 175.899 176.600 0.286 0.000 0.895 92 E CA -0.832 55.721 56.400 0.256 0.000 0.767 92 E CB 1.419 31.273 29.700 0.256 0.000 1.248 92 E HN 0.003 nan 8.360 nan 0.000 0.440 93 T N 1.233 115.884 114.554 0.162 0.000 2.845 93 T HA 0.231 4.582 4.350 0.003 0.000 0.288 93 T C -0.040 174.575 174.700 -0.141 0.000 0.980 93 T CA -0.563 61.546 62.100 0.015 0.000 1.071 93 T CB 0.862 69.740 68.868 0.018 0.000 0.941 93 T HN 0.114 nan 8.240 nan 0.000 0.487 94 V N 4.176 123.874 119.914 -0.361 0.000 2.530 94 V HA 0.213 4.335 4.120 0.003 0.000 0.282 94 V C 1.568 177.477 176.094 -0.308 0.000 1.048 94 V CA 0.090 62.085 62.300 -0.508 0.000 0.997 94 V CB 1.106 32.511 31.823 -0.696 0.000 0.987 94 V HN 1.185 nan 8.190 nan 0.000 0.477 95 T N 0.501 114.958 114.554 -0.161 0.000 2.971 95 T HA 0.296 4.648 4.350 0.003 0.000 0.252 95 T C 0.272 174.987 174.700 0.025 0.000 1.022 95 T CA 0.042 62.113 62.100 -0.049 0.000 0.980 95 T CB 0.400 69.243 68.868 -0.043 0.000 1.044 95 T HN 0.682 nan 8.240 nan 0.000 0.501 96 E N 0.449 120.654 120.200 0.009 0.000 2.388 96 E HA 0.479 4.830 4.350 0.003 0.000 0.282 96 E C -1.699 174.849 176.600 -0.086 0.000 1.026 96 E CA -0.919 55.464 56.400 -0.028 0.000 0.820 96 E CB 2.452 32.122 29.700 -0.051 0.000 1.226 96 E HN 0.198 nan 8.360 nan 0.000 0.432 97 V N -0.113 119.668 119.914 -0.222 0.000 3.141 97 V HA 0.769 4.890 4.120 0.003 0.000 0.312 97 V C -1.305 174.561 176.094 -0.379 0.000 1.157 97 V CA -0.687 61.401 62.300 -0.354 0.000 1.041 97 V CB 2.022 33.393 31.823 -0.753 0.000 1.071 97 V HN 0.723 nan 8.190 nan 0.000 0.441 98 D N 0.846 121.086 120.400 -0.266 0.000 2.542 98 D HA 0.451 5.093 4.640 0.003 0.000 0.252 98 D C -0.800 175.599 176.300 0.165 0.000 1.222 98 D CA -0.428 53.512 54.000 -0.100 0.000 0.895 98 D CB 1.547 42.360 40.800 0.021 0.000 1.207 98 D HN 0.411 nan 8.370 nan 0.000 0.558 99 F N 1.521 121.510 119.950 0.065 0.000 2.653 99 F HA 0.082 4.610 4.527 0.002 0.000 0.304 99 F C 2.357 178.283 175.800 0.210 0.000 1.092 99 F CA -0.139 57.932 58.000 0.120 0.000 1.279 99 F CB -0.186 38.712 39.000 -0.170 0.000 1.044 99 F HN 0.371 nan 8.300 nan 0.000 0.564 100 S N -0.311 115.562 115.700 0.289 0.000 2.461 100 S HA 0.391 4.863 4.470 0.003 0.000 0.228 100 S C 0.914 175.610 174.600 0.160 0.000 1.005 100 S CA 0.480 58.788 58.200 0.179 0.000 0.942 100 S CB -0.052 63.206 63.200 0.096 0.000 0.776 100 S HN 0.097 nan 8.310 nan 0.000 0.514 101 A N 0.731 123.660 122.820 0.182 0.000 2.479 101 A HA 0.843 5.165 4.320 0.003 0.000 0.296 101 A C -0.708 176.840 177.584 -0.061 0.000 1.121 101 A CA -1.209 50.866 52.037 0.063 0.000 0.743 101 A CB 1.266 20.295 19.000 0.047 0.000 1.323 101 A HN 0.411 nan 8.150 nan 0.000 0.415 102 R N 0.834 121.232 120.500 -0.169 0.000 2.621 102 R HA 0.569 4.911 4.340 0.003 0.000 0.292 102 R C -2.686 173.513 176.300 -0.168 0.000 0.969 102 R CA -1.469 54.426 56.100 -0.342 0.000 0.887 102 R CB 1.235 31.281 30.300 -0.422 0.000 1.180 102 R HN 0.566 nan 8.270 nan 0.000 0.450 103 P HA 0.162 nan 4.420 nan 0.000 0.274 103 P C -0.739 176.479 177.300 -0.136 0.000 1.237 103 P CA -0.396 62.584 63.100 -0.198 0.000 0.793 103 P CB 0.366 32.041 31.700 -0.042 0.000 0.977 104 F N 0.411 120.430 119.950 0.114 0.000 2.506 104 F HA 0.217 4.748 4.527 0.007 0.000 0.351 104 F C 1.528 177.424 175.800 0.159 0.000 1.136 104 F CA 0.133 58.237 58.000 0.173 0.000 1.298 104 F CB 0.196 39.334 39.000 0.230 0.000 1.145 104 F HN 0.161 nan 8.300 nan 0.000 0.593 105 R N 1.542 122.257 120.500 0.357 0.000 2.338 105 R HA 0.691 5.033 4.340 0.003 0.000 0.317 105 R C -1.891 174.511 176.300 0.170 0.000 0.968 105 R CA -0.489 55.736 56.100 0.207 0.000 0.849 105 R CB 1.146 31.521 30.300 0.126 0.000 1.128 105 R HN 0.543 nan 8.270 nan 0.000 0.448 106 V N 3.698 123.711 119.914 0.165 0.000 2.531 106 V HA 0.465 4.587 4.120 0.003 0.000 0.301 106 V C -0.298 175.814 176.094 0.030 0.000 1.034 106 V CA -0.672 61.677 62.300 0.081 0.000 0.865 106 V CB 1.808 33.723 31.823 0.154 0.000 0.995 106 V HN 0.968 nan 8.190 nan 0.000 0.424 107 T N 0.973 115.471 114.554 -0.093 0.000 2.909 107 T HA 0.798 5.150 4.350 0.003 0.000 0.299 107 T C -0.227 174.377 174.700 -0.161 0.000 1.073 107 T CA -0.254 61.815 62.100 -0.051 0.000 0.999 107 T CB 2.073 70.940 68.868 -0.001 0.000 1.098 107 T HN 0.828 nan 8.240 nan 0.000 0.477 108 S N 1.423 117.095 115.700 -0.046 0.000 2.801 108 S HA 0.495 4.967 4.470 0.003 0.000 0.312 108 S C 0.492 175.104 174.600 0.019 0.000 1.112 108 S CA -0.594 57.588 58.200 -0.030 0.000 0.943 108 S CB 0.965 64.248 63.200 0.139 0.000 1.269 108 S HN 0.612 nan 8.310 nan 0.000 0.558 109 D N 0.924 121.337 120.400 0.021 0.000 2.133 109 D HA -0.041 4.601 4.640 0.003 0.000 0.195 109 D C 1.687 178.001 176.300 0.023 0.000 0.997 109 D CA 1.853 55.861 54.000 0.014 0.000 0.840 109 D CB -0.260 40.542 40.800 0.004 0.000 0.947 109 D HN 0.497 nan 8.370 nan 0.000 0.452 110 S N -1.604 114.122 115.700 0.044 0.000 2.506 110 S HA 0.131 4.602 4.470 0.003 0.000 0.219 110 S C 0.625 175.262 174.600 0.060 0.000 1.031 110 S CA -0.020 58.201 58.200 0.035 0.000 0.911 110 S CB 1.256 64.464 63.200 0.013 0.000 0.812 110 S HN 0.071 nan 8.310 nan 0.000 0.497 111 T N 1.915 116.539 114.554 0.117 0.000 2.907 111 T HA 0.571 4.923 4.350 0.003 0.000 0.292 111 T C -0.849 173.959 174.700 0.180 0.000 1.043 111 T CA -0.421 61.765 62.100 0.143 0.000 1.003 111 T CB 2.023 70.989 68.868 0.162 0.000 1.084 111 T HN -0.106 nan 8.240 nan 0.000 0.483 112 T N 1.907 116.550 114.554 0.147 0.000 2.841 112 T HA 0.611 4.963 4.350 0.003 0.000 0.285 112 T C -0.753 174.044 174.700 0.162 0.000 0.991 112 T CA -0.507 61.681 62.100 0.147 0.000 0.966 112 T CB 1.247 70.170 68.868 0.091 0.000 0.962 112 T HN 0.366 nan 8.240 nan 0.000 0.438 113 V N 4.571 124.611 119.914 0.211 0.000 2.540 113 V HA 0.505 4.627 4.120 0.003 0.000 0.302 113 V C -0.462 175.740 176.094 0.180 0.000 1.035 113 V CA -0.912 61.508 62.300 0.201 0.000 0.873 113 V CB 1.802 33.798 31.823 0.289 0.000 0.992 113 V HN 0.733 nan 8.190 nan 0.000 0.428 114 L N 4.519 125.826 121.223 0.141 0.000 2.262 114 L HA 0.802 5.144 4.340 0.003 0.000 0.288 114 L C 0.227 177.183 176.870 0.144 0.000 1.035 114 L CA -0.269 54.651 54.840 0.133 0.000 0.820 114 L CB 1.348 43.458 42.059 0.086 0.000 1.204 114 L HN 0.760 nan 8.230 nan 0.000 0.424 115 A N 1.974 124.913 122.820 0.198 0.000 2.355 115 A HA 0.438 4.760 4.320 0.003 0.000 0.317 115 A C 0.144 177.853 177.584 0.208 0.000 1.094 115 A CA -0.621 51.549 52.037 0.222 0.000 0.764 115 A CB 1.077 20.253 19.000 0.293 0.000 1.230 115 A HN 0.699 nan 8.150 nan 0.000 0.448 116 D N 0.791 121.289 120.400 0.164 0.000 2.183 116 D HA -0.004 4.638 4.640 0.003 0.000 0.203 116 D C 0.922 177.392 176.300 0.283 0.000 0.969 116 D CA 2.322 56.403 54.000 0.134 0.000 0.842 116 D CB 0.160 41.039 40.800 0.132 0.000 0.957 116 D HN 0.746 nan 8.370 nan 0.000 0.484 117 T N -2.547 112.215 114.554 0.347 0.000 2.896 117 T HA 0.632 4.984 4.350 0.003 0.000 0.297 117 T C -0.624 174.248 174.700 0.286 0.000 1.108 117 T CA -0.905 61.420 62.100 0.375 0.000 1.004 117 T CB 2.590 71.675 68.868 0.362 0.000 1.159 117 T HN -0.242 nan 8.240 nan 0.000 0.499 118 V N 1.467 121.452 119.914 0.117 0.000 2.656 118 V HA 0.595 4.717 4.120 0.003 0.000 0.307 118 V C -0.626 175.513 176.094 0.074 0.000 1.051 118 V CA -0.831 61.510 62.300 0.067 0.000 0.893 118 V CB 2.134 33.918 31.823 -0.066 0.000 0.999 118 V HN 0.916 nan 8.190 nan 0.000 0.426 119 V N 5.269 125.265 119.914 0.137 0.000 2.328 119 V HA 0.329 4.451 4.120 0.003 0.000 0.278 119 V C -0.039 176.135 176.094 0.133 0.000 1.021 119 V CA -0.598 61.786 62.300 0.140 0.000 0.838 119 V CB 1.680 33.578 31.823 0.125 0.000 0.999 119 V HN 0.627 nan 8.190 nan 0.000 0.447 120 V N 4.604 124.592 119.914 0.122 0.000 2.427 120 V HA 0.549 4.671 4.120 0.003 0.000 0.268 120 V C 0.795 176.973 176.094 0.139 0.000 1.046 120 V CA 0.315 62.717 62.300 0.170 0.000 0.970 120 V CB 0.973 32.899 31.823 0.171 0.000 1.001 120 V HN 0.988 nan 8.190 nan 0.000 0.476 121 A N 3.048 125.944 122.820 0.128 0.000 3.234 121 A HA 0.424 4.746 4.320 0.003 0.000 0.247 121 A C 0.933 178.565 177.584 0.080 0.000 0.938 121 A CA 0.244 52.340 52.037 0.098 0.000 1.039 121 A CB 0.292 19.337 19.000 0.076 0.000 1.197 121 A HN 0.804 nan 8.150 nan 0.000 0.498 122 T N -3.189 111.423 114.554 0.097 0.000 3.107 122 T HA 0.460 4.812 4.350 0.003 0.000 0.249 122 T C 1.363 176.096 174.700 0.054 0.000 1.096 122 T CA 1.028 63.160 62.100 0.054 0.000 1.012 122 T CB -0.019 68.885 68.868 0.060 0.000 0.977 122 T HN 2.053 nan 8.240 nan 0.000 0.527 123 G N 1.583 110.428 108.800 0.076 0.000 2.528 123 G HA2 0.256 4.218 3.960 0.003 0.000 0.262 123 G HA3 0.256 4.218 3.960 0.003 0.000 0.262 123 G C -0.071 174.864 174.900 0.058 0.000 1.200 123 G CA -0.272 44.874 45.100 0.076 0.000 0.951 123 G HN 1.554 nan 8.290 nan 0.000 0.566 124 A N -2.973 119.888 122.820 0.070 0.000 2.557 124 A HA 0.898 5.220 4.320 0.003 0.000 0.292 124 A C -1.119 176.528 177.584 0.104 0.000 1.139 124 A CA 0.399 52.477 52.037 0.068 0.000 0.665 124 A CB 1.515 20.580 19.000 0.108 0.000 1.285 124 A HN 2.108 nan 8.150 nan 0.000 0.433 125 V N 0.219 120.202 119.914 0.114 0.000 2.733 125 V HA 0.643 4.765 4.120 0.003 0.000 0.306 125 V C 0.423 176.556 176.094 0.064 0.000 1.084 125 V CA -0.257 62.100 62.300 0.094 0.000 0.905 125 V CB 1.541 33.380 31.823 0.026 0.000 1.010 125 V HN 1.802 nan 8.190 nan 0.000 0.424 126 A N 4.887 127.723 122.820 0.027 0.000 2.511 126 A HA 0.509 4.831 4.320 0.003 0.000 0.242 126 A C 0.389 177.867 177.584 -0.177 0.000 1.069 126 A CA 0.092 51.973 52.037 -0.259 0.000 0.763 126 A CB 0.020 18.917 19.000 -0.173 0.000 1.001 126 A HN 0.847 nan 8.150 nan 0.000 0.498 127 R N 0.712 121.082 120.500 -0.217 0.000 2.539 127 R HA 0.482 4.824 4.340 0.003 0.000 0.275 127 R C 0.524 176.660 176.300 -0.274 0.000 1.077 127 R CA 0.075 56.076 56.100 -0.164 0.000 1.097 127 R CB 0.732 30.977 30.300 -0.093 0.000 1.018 127 R HN 0.929 nan 8.270 nan 0.000 0.483 128 R N 1.412 121.642 120.500 -0.451 0.000 2.831 128 R HA 0.539 4.881 4.340 0.003 0.000 0.266 128 R C -1.199 174.513 176.300 -0.981 0.000 1.051 128 R CA -0.983 54.499 56.100 -1.029 0.000 0.943 128 R CB 1.056 30.656 30.300 -1.167 0.000 1.228 128 R HN 0.283 nan 8.270 nan 0.000 0.467 129 L N 0.461 120.959 121.223 -1.208 0.000 2.332 129 L HA 0.474 4.816 4.340 0.003 0.000 0.269 129 L C -0.731 175.584 176.870 -0.925 0.000 1.016 129 L CA -1.034 53.454 54.840 -0.587 0.000 0.809 129 L CB 1.478 43.609 42.059 0.119 0.000 1.280 129 L HN 0.673 nan 8.230 nan 0.000 0.447 130 Y N 0.400 120.575 120.300 -0.210 0.000 2.669 130 Y HA 0.229 4.781 4.550 0.003 0.000 0.302 130 Y C 0.005 175.848 175.900 -0.094 0.000 1.000 130 Y CA -1.110 56.860 58.100 -0.216 0.000 1.222 130 Y CB -0.201 38.177 38.460 -0.137 0.000 1.209 130 Y HN 0.299 nan 8.280 nan 0.000 0.571 131 F N -1.300 118.764 119.950 0.190 0.000 2.490 131 F HA 0.421 4.950 4.527 0.003 0.000 0.336 131 F C 0.733 176.630 175.800 0.162 0.000 1.178 131 F CA -1.565 56.532 58.000 0.161 0.000 1.301 131 F CB 0.141 39.227 39.000 0.144 0.000 1.175 131 F HN -0.079 nan 8.300 nan 0.000 0.593 132 S N 1.278 117.230 115.700 0.420 0.000 2.626 132 S HA 0.335 4.807 4.470 0.003 0.000 0.303 132 S C 1.163 176.016 174.600 0.423 0.000 1.256 132 S CA 0.442 58.836 58.200 0.323 0.000 1.069 132 S CB -0.173 63.175 63.200 0.247 0.000 0.807 132 S HN 1.668 nan 8.310 nan 0.000 0.500 133 G N 2.102 111.094 108.800 0.319 0.000 2.195 133 G HA2 -0.333 3.629 3.960 0.003 0.000 0.224 133 G HA3 -0.333 3.629 3.960 0.003 0.000 0.224 133 G C 1.071 176.195 174.900 0.373 0.000 0.990 133 G CA 0.615 45.961 45.100 0.410 0.000 0.639 133 G HN 1.024 nan 8.290 nan 0.000 0.514 134 S N 0.299 116.110 115.700 0.185 0.000 2.377 134 S HA 0.012 4.484 4.470 0.003 0.000 0.223 134 S C 1.628 176.341 174.600 0.187 0.000 1.030 134 S CA 1.696 59.937 58.200 0.068 0.000 0.970 134 S CB -0.113 62.834 63.200 -0.421 0.000 0.830 134 S HN 0.231 nan 8.310 nan 0.000 0.473 135 D N 1.963 122.417 120.400 0.090 0.000 2.117 135 D HA -0.028 4.614 4.640 0.003 0.000 0.197 135 D C 2.114 178.459 176.300 0.076 0.000 0.987 135 D CA 1.731 55.769 54.000 0.064 0.000 0.829 135 D CB -1.017 39.781 40.800 -0.003 0.000 0.961 135 D HN 0.442 nan 8.370 nan 0.000 0.460 136 T N 0.008 114.553 114.554 -0.014 0.000 2.635 136 T HA -0.204 4.148 4.350 0.003 0.000 0.267 136 T C 1.291 175.748 174.700 -0.406 0.000 1.040 136 T CA 1.170 63.113 62.100 -0.263 0.000 1.156 136 T CB -0.432 68.173 68.868 -0.438 0.000 0.863 136 T HN 0.242 nan 8.240 nan 0.000 0.430 137 Y N -0.489 119.895 120.300 0.140 0.000 2.532 137 Y HA 0.275 4.826 4.550 0.003 0.000 0.283 137 Y C 0.578 176.545 175.900 0.112 0.000 1.181 137 Y CA -1.582 56.579 58.100 0.102 0.000 1.256 137 Y CB -0.128 38.368 38.460 0.060 0.000 1.112 137 Y HN 0.306 nan 8.280 nan 0.000 0.521 138 W N 2.929 124.269 121.300 0.067 0.000 2.308 138 W HA -0.001 4.661 4.660 0.003 0.000 0.324 138 W C 0.096 176.647 176.519 0.055 0.000 1.387 138 W CA 0.482 57.862 57.345 0.057 0.000 1.250 138 W CB 0.392 29.866 29.460 0.022 0.000 1.257 138 W HN 0.443 nan 8.180 nan 0.000 0.554 139 N N 3.043 121.587 118.700 -0.259 0.000 2.900 139 N HA -0.271 4.471 4.740 0.003 0.000 0.240 139 N C 0.173 175.684 175.510 0.003 0.000 0.953 139 N CA 1.513 54.517 53.050 -0.076 0.000 0.950 139 N CB -0.923 37.614 38.487 0.083 0.000 1.102 139 N HN 0.609 nan 8.380 nan 0.000 0.593 140 R N 0.081 120.607 120.500 0.044 0.000 2.865 140 R HA 0.466 4.808 4.340 0.003 0.000 0.370 140 R C 1.291 177.645 176.300 0.090 0.000 1.168 140 R CA 0.470 56.617 56.100 0.077 0.000 1.058 140 R CB 0.612 30.994 30.300 0.137 0.000 1.419 140 R HN 0.322 nan 8.270 nan 0.000 0.580 141 G N 0.631 109.452 108.800 0.035 0.000 3.180 141 G HA2 -0.171 3.790 3.960 0.003 0.000 0.197 141 G HA3 -0.171 3.790 3.960 0.003 0.000 0.197 141 G C 0.099 174.899 174.900 -0.167 0.000 1.149 141 G CA -0.778 44.354 45.100 0.052 0.000 0.847 141 G HN 0.147 nan 8.290 nan 0.000 0.469 142 I N 2.004 122.439 120.570 -0.224 0.000 2.532 142 I HA 0.596 4.768 4.170 0.003 0.000 0.292 142 I C 0.588 176.266 176.117 -0.732 0.000 1.014 142 I CA 0.174 61.215 61.300 -0.432 0.000 1.340 142 I CB 1.669 39.586 38.000 -0.139 0.000 1.422 142 I HN 0.422 nan 8.210 nan 0.000 0.528 143 S N 3.483 118.714 115.700 -0.782 0.000 2.615 143 S HA 0.664 5.136 4.470 0.003 0.000 0.268 143 S C -0.516 173.989 174.600 -0.158 0.000 1.146 143 S CA -0.046 57.725 58.200 -0.715 0.000 0.818 143 S CB 1.518 64.570 63.200 -0.246 0.000 1.111 143 S HN 0.675 nan 8.310 nan 0.000 0.465 144 A N 0.565 123.398 122.820 0.020 0.000 2.503 144 A HA 0.500 4.822 4.320 0.003 0.000 0.263 144 A C 0.478 178.175 177.584 0.188 0.000 1.258 144 A CA 0.017 52.213 52.037 0.265 0.000 0.936 144 A CB -0.720 18.489 19.000 0.349 0.000 1.070 144 A HN 1.109 nan 8.150 nan 0.000 0.522 145 C N 0.085 119.479 119.300 0.157 0.000 3.328 145 C HA 0.589 5.051 4.460 0.003 0.000 0.230 145 C C 1.792 176.705 174.990 -0.129 0.000 1.232 145 C CA -0.224 58.819 59.018 0.040 0.000 1.431 145 C CB -0.933 26.836 27.740 0.048 0.000 1.818 145 C HN 0.695 nan 8.230 nan 0.000 0.484 146 A N 2.115 124.728 122.820 -0.345 0.000 1.940 146 A HA -0.153 4.169 4.320 0.003 0.000 0.221 146 A C 1.952 179.198 177.584 -0.563 0.000 1.190 146 A CA 2.812 54.294 52.037 -0.925 0.000 0.647 146 A CB -0.431 18.177 19.000 -0.654 0.000 0.821 146 A HN 0.751 nan 8.150 nan 0.000 0.457 147 V N -1.290 118.346 119.914 -0.464 0.000 2.591 147 V HA -0.242 3.880 4.120 0.003 0.000 0.249 147 V C 2.582 178.519 176.094 -0.261 0.000 1.053 147 V CA 1.597 63.538 62.300 -0.599 0.000 1.068 147 V CB -0.980 30.442 31.823 -0.669 0.000 0.689 147 V HN 0.736 nan 8.190 nan 0.000 0.462 148 C N 0.707 119.911 119.300 -0.160 0.000 2.413 148 C HA -0.155 4.307 4.460 0.003 0.000 0.277 148 C C 2.197 177.179 174.990 -0.013 0.000 1.228 148 C CA 1.281 60.267 59.018 -0.053 0.000 1.731 148 C CB -0.825 26.913 27.740 -0.003 0.000 2.042 148 C HN 0.619 nan 8.230 nan 0.000 0.468 149 D N -0.434 119.960 120.400 -0.010 0.000 2.407 149 D HA 0.125 4.767 4.640 0.003 0.000 0.208 149 D C 2.059 178.430 176.300 0.118 0.000 1.083 149 D CA 0.826 54.906 54.000 0.133 0.000 0.844 149 D CB -0.673 40.330 40.800 0.338 0.000 0.967 149 D HN 0.500 nan 8.370 nan 0.000 0.506 150 G N 1.507 110.222 108.800 -0.141 0.000 2.469 150 G HA2 -0.277 3.684 3.960 0.003 0.000 0.219 150 G HA3 -0.277 3.684 3.960 0.003 0.000 0.219 150 G C 1.699 176.348 174.900 -0.418 0.000 1.150 150 G CA 1.233 46.179 45.100 -0.256 0.000 0.763 150 G HN 0.369 nan 8.290 nan 0.000 0.561 151 A N 1.111 123.505 122.820 -0.711 0.000 1.933 151 A HA 0.431 4.752 4.320 0.003 0.000 0.218 151 A C 1.969 179.414 177.584 -0.232 0.000 1.175 151 A CA 1.376 52.847 52.037 -0.942 0.000 0.628 151 A CB -0.944 17.752 19.000 -0.506 0.000 0.814 151 A HN 1.333 nan 8.150 nan 0.000 0.444 152 A N 0.132 122.935 122.820 -0.028 0.000 2.632 152 A HA 0.207 4.528 4.320 0.003 0.000 0.231 152 A C -0.625 176.940 177.584 -0.032 0.000 1.027 152 A CA 0.120 52.167 52.037 0.016 0.000 0.759 152 A CB -0.351 18.685 19.000 0.059 0.000 0.939 152 A HN 0.307 nan 8.150 nan 0.000 0.505 153 P HA -0.234 nan 4.420 nan 0.000 0.214 153 P C 1.345 178.551 177.300 -0.155 0.000 1.163 153 P CA 1.856 64.908 63.100 -0.079 0.000 0.889 153 P CB -0.232 31.420 31.700 -0.079 0.000 0.790 154 I N -2.773 117.592 120.570 -0.342 0.000 2.290 154 I HA -0.285 3.887 4.170 0.003 0.000 0.253 154 I C 1.697 177.591 176.117 -0.372 0.000 1.112 154 I CA 1.719 62.741 61.300 -0.464 0.000 1.377 154 I CB -0.921 36.610 38.000 -0.782 0.000 1.060 154 I HN -0.104 nan 8.210 nan 0.000 0.428 155 F N 0.279 120.240 119.950 0.018 0.000 2.656 155 F HA 0.226 4.755 4.527 0.003 0.000 0.291 155 F C 1.363 177.189 175.800 0.044 0.000 1.122 155 F CA -0.640 57.383 58.000 0.039 0.000 1.427 155 F CB -0.505 38.544 39.000 0.082 0.000 1.125 155 F HN -0.178 nan 8.300 nan 0.000 0.583 156 R N 2.342 122.946 120.500 0.175 0.000 2.485 156 R HA -0.092 4.249 4.340 0.003 0.000 0.304 156 R C 0.928 177.286 176.300 0.097 0.000 0.934 156 R CA 0.354 56.538 56.100 0.141 0.000 1.102 156 R CB -0.833 29.523 30.300 0.093 0.000 0.906 156 R HN 0.226 nan 8.270 nan 0.000 0.407 157 N N 1.055 119.806 118.700 0.086 0.000 2.900 157 N HA -0.220 4.522 4.740 0.003 0.000 0.240 157 N C -1.044 174.493 175.510 0.046 0.000 0.953 157 N CA 1.575 54.652 53.050 0.046 0.000 0.950 157 N CB -0.317 38.188 38.487 0.029 0.000 1.102 157 N HN 0.596 nan 8.380 nan 0.000 0.593 158 K N 0.282 120.726 120.400 0.074 0.000 2.132 158 K HA 0.502 4.824 4.320 0.003 0.000 0.241 158 K C -2.429 174.215 176.600 0.074 0.000 1.000 158 K CA -1.434 54.897 56.287 0.073 0.000 0.911 158 K CB 0.391 32.945 32.500 0.090 0.000 1.093 158 K HN -0.005 nan 8.250 nan 0.000 0.460 159 P HA 0.264 nan 4.420 nan 0.000 0.279 159 P C -0.566 176.788 177.300 0.091 0.000 1.239 159 P CA -0.204 62.937 63.100 0.068 0.000 0.789 159 P CB 0.560 32.351 31.700 0.152 0.000 0.933 160 I N 1.266 121.869 120.570 0.056 0.000 2.603 160 I HA 0.675 4.847 4.170 0.003 0.000 0.300 160 I C 0.131 176.306 176.117 0.096 0.000 1.017 160 I CA -1.207 60.130 61.300 0.062 0.000 1.098 160 I CB 1.661 39.699 38.000 0.063 0.000 1.279 160 I HN 0.307 nan 8.210 nan 0.000 0.437 161 A N 4.902 127.757 122.820 0.057 0.000 2.355 161 A HA 0.826 5.148 4.320 0.003 0.000 0.324 161 A C -0.898 176.697 177.584 0.019 0.000 1.117 161 A CA -0.533 51.541 52.037 0.061 0.000 0.785 161 A CB 1.658 20.652 19.000 -0.010 0.000 1.254 161 A HN 0.431 nan 8.150 nan 0.000 0.453 162 V N 2.878 122.807 119.914 0.025 0.000 2.588 162 V HA 0.426 4.548 4.120 0.003 0.000 0.304 162 V C -0.515 175.577 176.094 -0.003 0.000 1.042 162 V CA -0.245 62.063 62.300 0.014 0.000 0.877 162 V CB 1.652 33.481 31.823 0.010 0.000 0.996 162 V HN 0.763 nan 8.190 nan 0.000 0.425 163 I N 3.734 124.299 120.570 -0.008 0.000 2.377 163 I HA 0.876 5.048 4.170 0.003 0.000 0.293 163 I C 0.623 176.814 176.117 0.124 0.000 0.987 163 I CA -0.019 61.321 61.300 0.066 0.000 1.185 163 I CB 1.705 39.760 38.000 0.091 0.000 1.341 163 I HN 0.870 nan 8.210 nan 0.000 0.455 164 G N 3.304 112.200 108.800 0.161 0.000 2.359 164 G HA2 0.313 4.274 3.960 0.003 0.000 0.314 164 G HA3 0.313 4.274 3.960 0.003 0.000 0.314 164 G C -0.325 174.592 174.900 0.029 0.000 1.364 164 G CA -0.233 44.958 45.100 0.151 0.000 0.978 164 G HN 0.853 nan 8.290 nan 0.000 0.615 165 G N -0.897 107.850 108.800 -0.089 0.000 4.299 165 G HA2 0.674 4.636 3.960 0.003 0.000 0.290 165 G HA3 0.674 4.636 3.960 0.003 0.000 0.290 165 G C 0.569 175.313 174.900 -0.260 0.000 1.019 165 G CA 1.201 46.063 45.100 -0.396 0.000 0.790 165 G HN 1.388 nan 8.290 nan 0.000 0.452 166 G N -0.271 108.430 108.800 -0.165 0.000 2.568 166 G HA2 0.414 4.376 3.960 0.003 0.000 0.293 166 G HA3 0.414 4.376 3.960 0.003 0.000 0.293 166 G C 0.307 175.115 174.900 -0.154 0.000 1.347 166 G CA -0.212 44.826 45.100 -0.103 0.000 1.039 166 G HN -0.078 nan 8.290 nan 0.000 0.523 167 D N -0.426 119.913 120.400 -0.101 0.000 2.144 167 D HA -0.080 4.561 4.640 0.003 0.000 0.199 167 D C 2.714 178.951 176.300 -0.105 0.000 0.984 167 D CA 1.315 55.251 54.000 -0.107 0.000 0.834 167 D CB -0.030 40.718 40.800 -0.086 0.000 0.955 167 D HN 0.215 nan 8.370 nan 0.000 0.465 168 S N 0.339 115.995 115.700 -0.074 0.000 2.368 168 S HA -0.142 4.330 4.470 0.003 0.000 0.225 168 S C 2.089 176.642 174.600 -0.078 0.000 1.030 168 S CA 1.116 59.284 58.200 -0.053 0.000 0.999 168 S CB -0.195 63.011 63.200 0.010 0.000 0.844 168 S HN 0.370 nan 8.310 nan 0.000 0.459 169 A N 2.269 125.025 122.820 -0.106 0.000 1.877 169 A HA -0.129 4.193 4.320 0.003 0.000 0.216 169 A C 2.144 179.614 177.584 -0.191 0.000 1.186 169 A CA 1.660 53.612 52.037 -0.143 0.000 0.620 169 A CB -0.629 18.254 19.000 -0.195 0.000 0.822 169 A HN 0.379 nan 8.150 nan 0.000 0.443 170 M N 0.576 120.026 119.600 -0.251 0.000 2.082 170 M HA -0.201 4.281 4.480 0.003 0.000 0.258 170 M C 2.022 178.247 176.300 -0.124 0.000 1.069 170 M CA 2.072 57.238 55.300 -0.224 0.000 1.102 170 M CB -1.782 30.687 32.600 -0.219 0.000 1.336 170 M HN 0.747 nan 8.290 nan 0.000 0.404 171 E N 0.125 120.267 120.200 -0.096 0.000 2.112 171 E HA -0.130 4.222 4.350 0.003 0.000 0.190 171 E C 1.646 178.237 176.600 -0.015 0.000 0.979 171 E CA 0.871 57.240 56.400 -0.051 0.000 0.814 171 E CB -0.477 29.193 29.700 -0.051 0.000 0.762 171 E HN 0.616 nan 8.360 nan 0.000 0.460 172 E N 1.129 121.302 120.200 -0.045 0.000 2.152 172 E HA -0.066 4.286 4.350 0.003 0.000 0.192 172 E C 2.178 178.783 176.600 0.009 0.000 0.983 172 E CA 0.708 57.091 56.400 -0.028 0.000 0.818 172 E CB -0.142 29.505 29.700 -0.089 0.000 0.758 172 E HN 0.428 nan 8.360 nan 0.000 0.467 173 G N 1.891 110.668 108.800 -0.038 0.000 2.433 173 G HA2 -0.284 3.678 3.960 0.003 0.000 0.216 173 G HA3 -0.284 3.678 3.960 0.003 0.000 0.216 173 G C 1.478 176.359 174.900 -0.032 0.000 1.186 173 G CA 0.670 45.740 45.100 -0.050 0.000 0.779 173 G HN 0.122 nan 8.290 nan 0.000 0.543 174 N N 0.332 119.019 118.700 -0.022 0.000 2.043 174 N HA -0.138 4.604 4.740 0.003 0.000 0.193 174 N C 1.924 177.434 175.510 0.000 0.000 1.037 174 N CA 1.246 54.283 53.050 -0.021 0.000 0.851 174 N CB -0.619 37.860 38.487 -0.014 0.000 1.027 174 N HN 0.319 nan 8.380 nan 0.000 0.422 175 F N 1.858 121.763 119.950 -0.075 0.000 2.147 175 F HA -0.152 4.377 4.527 0.004 0.000 0.301 175 F C 2.054 177.847 175.800 -0.012 0.000 1.084 175 F CA 1.205 59.177 58.000 -0.048 0.000 1.268 175 F CB -0.230 38.739 39.000 -0.052 0.000 1.009 175 F HN -0.020 nan 8.300 nan 0.000 0.486 176 L N -0.276 120.935 121.223 -0.020 0.000 2.313 176 L HA -0.115 4.227 4.340 0.003 0.000 0.214 176 L C 2.419 179.219 176.870 -0.116 0.000 1.119 176 L CA 1.318 56.111 54.840 -0.079 0.000 0.809 176 L CB -1.039 40.990 42.059 -0.050 0.000 0.933 176 L HN 0.285 nan 8.230 nan 0.000 0.449 177 T N -3.500 110.971 114.554 -0.139 0.000 3.098 177 T HA -0.120 4.232 4.350 0.003 0.000 0.266 177 T C 1.607 176.182 174.700 -0.208 0.000 1.145 177 T CA 0.672 62.685 62.100 -0.145 0.000 1.092 177 T CB -0.181 68.611 68.868 -0.126 0.000 0.908 177 T HN 0.273 nan 8.240 nan 0.000 0.526 178 K N -0.387 119.809 120.400 -0.340 0.000 2.296 178 K HA 0.104 4.426 4.320 0.003 0.000 0.200 178 K C 1.032 177.234 176.600 -0.664 0.000 1.048 178 K CA 0.956 56.913 56.287 -0.549 0.000 0.966 178 K CB -0.021 31.995 32.500 -0.806 0.000 0.754 178 K HN 0.500 nan 8.250 nan 0.000 0.466 179 Y N -0.681 119.486 120.300 -0.221 0.000 2.589 179 Y HA 0.248 4.800 4.550 0.003 0.000 0.271 179 Y C 1.406 177.271 175.900 -0.059 0.000 1.107 179 Y CA -0.398 57.624 58.100 -0.130 0.000 1.273 179 Y CB 0.200 38.586 38.460 -0.123 0.000 1.266 179 Y HN -0.068 nan 8.280 nan 0.000 0.504 180 G N -0.132 108.712 108.800 0.072 0.000 2.547 180 G HA2 0.329 4.291 3.960 0.003 0.000 0.291 180 G HA3 0.329 4.291 3.960 0.003 0.000 0.291 180 G C 0.843 175.735 174.900 -0.013 0.000 1.211 180 G CA 0.135 45.264 45.100 0.047 0.000 0.950 180 G HN 0.203 nan 8.290 nan 0.000 0.504 181 S N -1.619 114.073 115.700 -0.013 0.000 2.446 181 S HA 0.138 4.610 4.470 0.003 0.000 0.225 181 S C 0.755 175.306 174.600 -0.081 0.000 1.016 181 S CA 0.836 59.015 58.200 -0.036 0.000 0.943 181 S CB 0.101 63.293 63.200 -0.013 0.000 0.786 181 S HN 0.664 nan 8.310 nan 0.000 0.508 182 Q N -0.290 119.436 119.800 -0.124 0.000 2.438 182 Q HA 0.599 4.941 4.340 0.003 0.000 0.272 182 Q C -2.305 173.487 176.000 -0.347 0.000 0.994 182 Q CA -0.520 55.131 55.803 -0.254 0.000 0.887 182 Q CB 1.995 30.554 28.738 -0.299 0.000 1.432 182 Q HN 0.108 nan 8.270 nan 0.000 0.392 183 V N 3.882 123.546 119.914 -0.417 0.000 2.588 183 V HA 0.567 4.689 4.120 0.003 0.000 0.304 183 V C -1.362 174.471 176.094 -0.436 0.000 1.042 183 V CA -0.609 61.491 62.300 -0.332 0.000 0.877 183 V CB 1.590 33.315 31.823 -0.162 0.000 0.996 183 V HN 0.750 nan 8.190 nan 0.000 0.425 184 Y N 4.395 124.669 120.300 -0.043 0.000 2.334 184 Y HA 0.598 5.149 4.550 0.003 0.000 0.336 184 Y C -0.071 175.790 175.900 -0.066 0.000 0.960 184 Y CA -1.022 57.044 58.100 -0.057 0.000 1.164 184 Y CB 1.309 39.733 38.460 -0.060 0.000 1.155 184 Y HN 0.416 nan 8.280 nan 0.000 0.478 185 I N 5.164 125.764 120.570 0.051 0.000 2.416 185 I HA 0.159 4.331 4.170 0.003 0.000 0.288 185 I C -0.066 176.067 176.117 0.027 0.000 1.051 185 I CA -0.496 60.808 61.300 0.007 0.000 1.375 185 I CB 0.056 38.019 38.000 -0.061 0.000 1.407 185 I HN 0.415 nan 8.210 nan 0.000 0.516 186 I N 6.591 127.190 120.570 0.049 0.000 2.389 186 I HA 0.360 4.532 4.170 0.003 0.000 0.288 186 I C -0.653 175.565 176.117 0.168 0.000 0.999 186 I CA -0.659 60.673 61.300 0.053 0.000 1.129 186 I CB 1.324 39.325 38.000 0.001 0.000 1.288 186 I HN 0.536 nan 8.210 nan 0.000 0.444 187 H N 4.882 123.982 119.070 0.050 0.000 2.851 187 H HA 0.418 4.976 4.556 0.003 0.000 0.372 187 H C 0.273 175.672 175.328 0.118 0.000 1.158 187 H CA -0.765 55.363 56.048 0.133 0.000 1.159 187 H CB 2.075 31.996 29.762 0.265 0.000 1.757 187 H HN 0.473 nan 8.280 nan 0.000 0.546 188 R N 1.811 122.060 120.500 -0.417 0.000 2.115 188 R HA 0.092 4.434 4.340 0.003 0.000 0.230 188 R C 0.232 176.386 176.300 -0.244 0.000 1.111 188 R CA 0.968 56.915 56.100 -0.256 0.000 0.976 188 R CB 0.281 30.472 30.300 -0.182 0.000 0.870 188 R HN 0.565 nan 8.270 nan 0.000 0.445 189 R N -0.273 119.954 120.500 -0.456 0.000 2.730 189 R HA 0.141 4.483 4.340 0.003 0.000 0.228 189 R C 0.363 176.764 176.300 0.168 0.000 1.312 189 R CA -0.349 55.695 56.100 -0.093 0.000 1.093 189 R CB 0.267 30.556 30.300 -0.018 0.000 1.583 189 R HN 0.157 nan 8.270 nan 0.000 0.535 190 N N -0.867 117.881 118.700 0.079 0.000 2.214 190 N HA 0.011 4.753 4.740 0.003 0.000 0.214 190 N C -0.689 174.535 175.510 -0.475 0.000 1.132 190 N CA -0.138 52.834 53.050 -0.130 0.000 0.856 190 N CB 0.997 39.314 38.487 -0.284 0.000 1.020 190 N HN 0.369 nan 8.380 nan 0.000 0.509 191 T N -0.479 114.073 114.554 -0.005 0.000 2.956 191 T HA 0.507 4.859 4.350 0.003 0.000 0.312 191 T C -1.830 173.030 174.700 0.267 0.000 1.151 191 T CA -0.611 61.482 62.100 -0.011 0.000 1.024 191 T CB 0.477 69.329 68.868 -0.026 0.000 1.140 191 T HN -0.082 nan 8.240 nan 0.000 0.473 192 F N 3.273 123.430 119.950 0.345 0.000 2.394 192 F HA 0.535 5.064 4.527 0.003 0.000 0.340 192 F C 1.748 177.587 175.800 0.065 0.000 1.105 192 F CA -1.360 56.710 58.000 0.117 0.000 1.124 192 F CB 1.332 40.381 39.000 0.082 0.000 1.145 192 F HN 0.634 nan 8.300 nan 0.000 0.505 193 R N 2.047 122.690 120.500 0.240 0.000 2.237 193 R HA 0.133 4.475 4.340 0.003 0.000 0.219 193 R C 0.629 176.979 176.300 0.085 0.000 1.080 193 R CA 0.533 56.719 56.100 0.143 0.000 0.995 193 R CB -0.051 30.322 30.300 0.123 0.000 0.875 193 R HN 0.714 nan 8.270 nan 0.000 0.462 194 A N 0.736 123.591 122.820 0.060 0.000 2.366 194 A HA 0.218 4.540 4.320 0.003 0.000 0.250 194 A C 0.144 177.745 177.584 0.027 0.000 1.099 194 A CA 0.141 52.174 52.037 -0.006 0.000 0.794 194 A CB 0.321 19.260 19.000 -0.102 0.000 1.056 194 A HN 0.536 nan 8.150 nan 0.000 0.499 195 S N 0.056 115.754 115.700 -0.003 0.000 2.573 195 S HA 0.089 4.561 4.470 0.003 0.000 0.277 195 S C 0.802 175.418 174.600 0.027 0.000 1.346 195 S CA 0.349 58.553 58.200 0.007 0.000 1.034 195 S CB 0.571 63.762 63.200 -0.015 0.000 0.879 195 S HN 0.648 nan 8.310 nan 0.000 0.528 196 K N 0.653 121.073 120.400 0.034 0.000 2.147 196 K HA -0.052 4.270 4.320 0.003 0.000 0.205 196 K C 1.763 178.385 176.600 0.037 0.000 1.049 196 K CA 1.101 57.417 56.287 0.047 0.000 0.936 196 K CB -0.275 32.248 32.500 0.038 0.000 0.722 196 K HN 0.605 nan 8.250 nan 0.000 0.446 197 I N 0.968 121.549 120.570 0.018 0.000 2.142 197 I HA -0.269 3.903 4.170 0.003 0.000 0.240 197 I C 2.292 178.411 176.117 0.004 0.000 1.078 197 I CA 1.366 62.671 61.300 0.009 0.000 1.343 197 I CB -0.875 37.123 38.000 -0.003 0.000 1.046 197 I HN 0.216 nan 8.210 nan 0.000 0.405 198 M N 0.296 119.889 119.600 -0.011 0.000 2.108 198 M HA -0.207 4.275 4.480 0.003 0.000 0.261 198 M C 2.241 178.524 176.300 -0.030 0.000 1.066 198 M CA 1.584 56.864 55.300 -0.034 0.000 1.107 198 M CB -1.326 31.237 32.600 -0.061 0.000 1.356 198 M HN 0.359 nan 8.290 nan 0.000 0.406 199 Q N -0.471 119.337 119.800 0.013 0.000 2.135 199 Q HA -0.110 4.232 4.340 0.003 0.000 0.204 199 Q C 2.163 178.219 176.000 0.094 0.000 0.981 199 Q CA 1.733 57.586 55.803 0.083 0.000 0.856 199 Q CB -0.252 28.609 28.738 0.206 0.000 0.902 199 Q HN 0.594 nan 8.270 nan 0.000 0.425 200 A N 1.159 124.018 122.820 0.065 0.000 1.930 200 A HA -0.102 4.219 4.320 0.003 0.000 0.215 200 A C 2.340 179.945 177.584 0.034 0.000 1.176 200 A CA 1.462 53.534 52.037 0.058 0.000 0.632 200 A CB -0.740 18.287 19.000 0.045 0.000 0.819 200 A HN 0.376 nan 8.150 nan 0.000 0.445 201 R N -0.508 119.998 120.500 0.012 0.000 2.189 201 R HA 0.303 4.645 4.340 0.003 0.000 0.223 201 R C 2.234 178.527 176.300 -0.012 0.000 1.092 201 R CA 1.949 58.047 56.100 -0.003 0.000 0.989 201 R CB -1.340 28.952 30.300 -0.013 0.000 0.876 201 R HN 0.787 nan 8.270 nan 0.000 0.457 202 A N 0.255 123.066 122.820 -0.014 0.000 1.901 202 A HA 0.276 4.598 4.320 0.003 0.000 0.210 202 A C 2.287 179.876 177.584 0.008 0.000 1.208 202 A CA 0.749 52.769 52.037 -0.029 0.000 0.644 202 A CB 0.022 18.974 19.000 -0.080 0.000 0.863 202 A HN 0.351 nan 8.150 nan 0.000 0.454 203 L N 1.062 122.320 121.223 0.059 0.000 2.353 203 L HA -0.148 4.193 4.340 0.003 0.000 0.220 203 L C 2.652 179.560 176.870 0.064 0.000 1.133 203 L CA 1.421 56.321 54.840 0.100 0.000 0.798 203 L CB -0.191 41.971 42.059 0.171 0.000 0.922 203 L HN 0.612 nan 8.230 nan 0.000 0.445 204 S N -1.750 113.973 115.700 0.038 0.000 2.503 204 S HA -0.024 4.448 4.470 0.003 0.000 0.217 204 S C 1.028 175.631 174.600 0.006 0.000 0.999 204 S CA -0.371 57.843 58.200 0.024 0.000 0.914 204 S CB -0.292 62.919 63.200 0.018 0.000 0.782 204 S HN 0.367 nan 8.310 nan 0.000 0.520 205 N N 3.332 122.029 118.700 -0.005 0.000 2.447 205 N HA 0.163 4.905 4.740 0.003 0.000 0.263 205 N C -1.904 173.590 175.510 -0.027 0.000 1.226 205 N CA -1.293 51.742 53.050 -0.025 0.000 0.906 205 N CB 1.332 39.795 38.487 -0.040 0.000 1.060 205 N HN 0.056 nan 8.380 nan 0.000 0.468 206 P HA -0.042 nan 4.420 nan 0.000 0.216 206 P C 0.325 177.594 177.300 -0.052 0.000 1.153 206 P CA 1.534 64.614 63.100 -0.033 0.000 0.848 206 P CB 0.305 31.984 31.700 -0.035 0.000 0.787 207 K N -1.098 119.259 120.400 -0.073 0.000 2.417 207 K HA 0.192 4.514 4.320 0.003 0.000 0.196 207 K C 0.368 176.884 176.600 -0.140 0.000 1.023 207 K CA 0.022 56.246 56.287 -0.105 0.000 1.122 207 K CB 0.005 32.440 32.500 -0.108 0.000 0.850 207 K HN 0.202 nan 8.250 nan 0.000 0.521 208 I N 1.105 121.610 120.570 -0.108 0.000 2.404 208 I HA 0.169 4.341 4.170 0.003 0.000 0.293 208 I C -0.545 175.524 176.117 -0.079 0.000 0.992 208 I CA -0.778 60.452 61.300 -0.117 0.000 1.149 208 I CB 1.752 39.702 38.000 -0.082 0.000 1.315 208 I HN 0.001 nan 8.210 nan 0.000 0.446 209 Q N 5.725 125.471 119.800 -0.090 0.000 2.321 209 Q HA 0.491 4.833 4.340 0.003 0.000 0.270 209 Q C -1.661 174.365 176.000 0.044 0.000 1.032 209 Q CA -0.656 55.157 55.803 0.017 0.000 0.784 209 Q CB 2.360 31.155 28.738 0.095 0.000 1.264 209 Q HN 0.490 nan 8.270 nan 0.000 0.448 210 V N 3.742 123.642 119.914 -0.023 0.000 2.649 210 V HA 0.238 4.360 4.120 0.003 0.000 0.292 210 V C -0.158 175.797 176.094 -0.233 0.000 1.055 210 V CA -0.423 61.748 62.300 -0.214 0.000 1.023 210 V CB 1.589 33.073 31.823 -0.565 0.000 0.992 210 V HN 0.647 nan 8.190 nan 0.000 0.480 211 V N 4.318 124.088 119.914 -0.240 0.000 2.235 211 V HA 0.260 4.382 4.120 0.003 0.000 0.266 211 V C -0.260 175.767 176.094 -0.111 0.000 1.055 211 V CA -0.783 61.446 62.300 -0.120 0.000 0.844 211 V CB -0.178 31.611 31.823 -0.058 0.000 1.097 211 V HN 0.876 nan 8.190 nan 0.000 0.453 212 W N 1.543 122.855 121.300 0.020 0.000 2.042 212 W HA 0.246 4.908 4.660 0.003 0.000 0.358 212 W C 1.185 177.686 176.519 -0.030 0.000 1.325 212 W CA 0.091 57.422 57.345 -0.023 0.000 1.311 212 W CB 0.140 29.558 29.460 -0.070 0.000 1.210 212 W HN 0.549 nan 8.180 nan 0.000 0.620 213 D N -0.201 120.344 120.400 0.241 0.000 2.860 213 D HA -0.186 4.455 4.640 0.003 0.000 0.229 213 D C -0.583 175.747 176.300 0.049 0.000 1.169 213 D CA 1.260 55.318 54.000 0.097 0.000 0.737 213 D CB -1.429 39.421 40.800 0.082 0.000 1.080 213 D HN 0.196 nan 8.370 nan 0.000 0.424 214 S N -0.499 115.223 115.700 0.037 0.000 2.599 214 S HA 0.635 5.107 4.470 0.003 0.000 0.294 214 S C -0.113 174.483 174.600 -0.006 0.000 1.094 214 S CA -0.872 57.332 58.200 0.007 0.000 0.931 214 S CB 3.053 66.250 63.200 -0.005 0.000 1.093 214 S HN 0.085 nan 8.310 nan 0.000 0.488 215 E N 0.587 120.773 120.200 -0.022 0.000 2.340 215 E HA 0.454 4.805 4.350 0.003 0.000 0.273 215 E C -1.403 175.139 176.600 -0.097 0.000 0.891 215 E CA -0.789 55.595 56.400 -0.026 0.000 0.757 215 E CB 2.166 31.869 29.700 0.004 0.000 1.231 215 E HN 0.274 nan 8.360 nan 0.000 0.439 216 V N 2.626 122.433 119.914 -0.179 0.000 2.488 216 V HA 0.036 4.158 4.120 0.003 0.000 0.277 216 V C 0.986 176.821 176.094 -0.433 0.000 1.046 216 V CA 0.014 62.066 62.300 -0.412 0.000 0.986 216 V CB 1.081 32.456 31.823 -0.746 0.000 0.989 216 V HN 0.673 nan 8.190 nan 0.000 0.475 217 V N 1.370 121.108 119.914 -0.293 0.000 3.605 217 V HA 0.497 4.619 4.120 0.003 0.000 0.284 217 V C 0.306 176.375 176.094 -0.041 0.000 1.386 217 V CA 0.371 62.607 62.300 -0.106 0.000 1.053 217 V CB 0.012 31.824 31.823 -0.019 0.000 0.857 217 V HN 0.881 nan 8.190 nan 0.000 0.436 218 E N 0.081 120.189 120.200 -0.153 0.000 2.378 218 E HA 0.684 5.036 4.350 0.003 0.000 0.283 218 E C -1.459 175.132 176.600 -0.015 0.000 0.979 218 E CA -0.181 56.254 56.400 0.059 0.000 0.795 218 E CB 2.122 31.903 29.700 0.135 0.000 1.221 218 E HN 0.437 nan 8.360 nan 0.000 0.428 219 A N 2.905 125.835 122.820 0.182 0.000 2.342 219 A HA 0.740 5.062 4.320 0.003 0.000 0.323 219 A C -1.576 176.040 177.584 0.054 0.000 1.125 219 A CA -0.552 51.496 52.037 0.017 0.000 0.785 219 A CB 0.436 19.549 19.000 0.189 0.000 1.221 219 A HN 0.536 nan 8.150 nan 0.000 0.463 220 Y N -0.046 120.155 120.300 -0.165 0.000 2.576 220 Y HA 0.866 5.418 4.550 0.003 0.000 0.346 220 Y C 0.353 175.925 175.900 -0.546 0.000 1.018 220 Y CA -0.873 57.108 58.100 -0.197 0.000 1.050 220 Y CB 0.870 39.303 38.460 -0.044 0.000 1.280 220 Y HN 0.812 nan 8.280 nan 0.000 0.474 221 G N -0.458 108.245 108.800 -0.162 0.000 2.938 221 G HA2 0.616 4.578 3.960 0.003 0.000 0.258 221 G HA3 0.616 4.578 3.960 0.003 0.000 0.258 221 G C -0.666 174.304 174.900 0.118 0.000 1.356 221 G CA -0.611 44.396 45.100 -0.156 0.000 1.052 221 G HN 1.066 nan 8.290 nan 0.000 0.550 222 G N -2.720 106.138 108.800 0.096 0.000 3.075 222 G HA2 0.721 4.683 3.960 0.003 0.000 0.253 222 G HA3 0.721 4.683 3.960 0.003 0.000 0.253 222 G C 0.489 175.440 174.900 0.085 0.000 1.353 222 G CA 0.612 45.765 45.100 0.089 0.000 1.051 222 G HN 2.043 nan 8.290 nan 0.000 0.553 223 A N -1.881 120.974 122.820 0.059 0.000 5.699 223 A HA 0.366 4.688 4.320 0.003 0.000 0.280 223 A C 2.041 179.656 177.584 0.052 0.000 2.071 223 A CA 2.589 54.655 52.037 0.049 0.000 0.714 223 A CB -1.434 17.594 19.000 0.048 0.000 1.162 223 A HN 2.950 nan 8.150 nan 0.000 0.363 224 G N -2.152 106.678 108.800 0.050 0.000 2.144 224 G HA2 0.443 4.405 3.960 0.003 0.000 0.218 224 G HA3 0.443 4.405 3.960 0.003 0.000 0.218 224 G C 1.233 176.168 174.900 0.058 0.000 0.988 224 G CA 0.821 45.947 45.100 0.045 0.000 0.659 224 G HN 3.139 nan 8.290 nan 0.000 0.522 225 G N -0.500 108.347 108.800 0.079 0.000 2.395 225 G HA2 0.200 4.162 3.960 0.003 0.000 0.300 225 G HA3 0.200 4.162 3.960 0.003 0.000 0.300 225 G C 1.255 176.224 174.900 0.116 0.000 0.998 225 G CA 1.094 46.254 45.100 0.100 0.000 1.046 225 G HN 1.933 nan 8.290 nan 0.000 0.513 226 G N -0.180 108.699 108.800 0.131 0.000 2.535 226 G HA2 0.709 4.671 3.960 0.003 0.000 0.282 226 G HA3 0.709 4.671 3.960 0.003 0.000 0.282 226 G C -1.548 173.468 174.900 0.194 0.000 1.350 226 G CA -0.665 44.505 45.100 0.117 0.000 1.039 226 G HN 0.358 nan 8.290 nan 0.000 0.509 227 P HA 0.216 nan 4.420 nan 0.000 0.277 227 P C -0.031 177.269 177.300 0.000 0.000 1.276 227 P CA -0.870 62.315 63.100 0.142 0.000 0.788 227 P CB 0.391 32.109 31.700 0.031 0.000 1.114 228 L N 0.235 121.400 121.223 -0.098 0.000 2.653 228 L HA 0.062 4.403 4.340 0.003 0.000 0.288 228 L C 0.853 177.555 176.870 -0.279 0.000 1.243 228 L CA 1.023 55.627 54.840 -0.395 0.000 0.906 228 L CB -0.603 41.313 42.059 -0.239 0.000 1.154 228 L HN 0.523 nan 8.230 nan 0.000 0.498 229 A N 3.277 125.876 122.820 -0.368 0.000 2.141 229 A HA 0.719 5.041 4.320 0.003 0.000 0.201 229 A C 0.692 178.085 177.584 -0.319 0.000 1.344 229 A CA 0.590 52.505 52.037 -0.203 0.000 0.971 229 A CB 0.050 19.040 19.000 -0.016 0.000 1.035 229 A HN 0.978 nan 8.150 nan 0.000 0.480 230 G N -1.173 107.128 108.800 -0.831 0.000 2.559 230 G HA2 0.571 4.533 3.960 0.003 0.000 0.291 230 G HA3 0.571 4.533 3.960 0.003 0.000 0.291 230 G C -1.399 172.757 174.900 -1.239 0.000 1.424 230 G CA 0.189 44.678 45.100 -1.017 0.000 0.786 230 G HN 1.273 nan 8.290 nan 0.000 0.485 231 V N -2.382 117.134 119.914 -0.665 0.000 2.841 231 V HA 0.776 4.898 4.120 0.003 0.000 0.310 231 V C -0.634 175.384 176.094 -0.127 0.000 1.090 231 V CA -1.433 60.625 62.300 -0.402 0.000 0.930 231 V CB 1.815 33.430 31.823 -0.347 0.000 1.014 231 V HN 0.709 nan 8.190 nan 0.000 0.425 232 K N 2.799 123.185 120.400 -0.023 0.000 2.276 232 K HA 0.680 5.002 4.320 0.003 0.000 0.285 232 K C -0.878 175.661 176.600 -0.101 0.000 1.062 232 K CA -0.402 55.886 56.287 0.002 0.000 0.918 232 K CB 1.722 34.255 32.500 0.054 0.000 1.055 232 K HN 0.677 nan 8.250 nan 0.000 0.477 233 V N 3.830 123.687 119.914 -0.095 0.000 2.435 233 V HA 0.275 4.397 4.120 0.003 0.000 0.290 233 V C -0.130 175.924 176.094 -0.065 0.000 1.030 233 V CA -0.827 61.408 62.300 -0.109 0.000 0.881 233 V CB 1.411 33.161 31.823 -0.121 0.000 0.983 233 V HN 0.637 nan 8.190 nan 0.000 0.445 234 K N 4.330 124.697 120.400 -0.055 0.000 2.265 234 K HA 0.292 4.614 4.320 0.003 0.000 0.267 234 K C -0.203 176.386 176.600 -0.018 0.000 0.994 234 K CA -0.573 55.697 56.287 -0.028 0.000 0.860 234 K CB 0.915 33.405 32.500 -0.017 0.000 1.099 234 K HN 0.766 nan 8.250 nan 0.000 0.448 235 N N 4.584 123.278 118.700 -0.010 0.000 2.497 235 N HA 0.000 4.742 4.740 0.003 0.000 0.268 235 N C 0.354 175.866 175.510 0.004 0.000 1.171 235 N CA -0.075 52.977 53.050 0.002 0.000 0.948 235 N CB 0.832 39.323 38.487 0.006 0.000 1.069 235 N HN 0.531 nan 8.380 nan 0.000 0.460 236 L N 4.432 125.659 121.223 0.007 0.000 2.567 236 L HA 0.087 4.429 4.340 0.003 0.000 0.225 236 L C 1.696 178.569 176.870 0.004 0.000 1.119 236 L CA 0.416 55.260 54.840 0.005 0.000 0.871 236 L CB 0.104 42.164 42.059 0.003 0.000 1.036 236 L HN 0.455 nan 8.230 nan 0.000 0.459 237 V N -1.678 118.239 119.914 0.005 0.000 2.403 237 V HA -0.103 4.019 4.120 0.003 0.000 0.239 237 V C 2.435 178.530 176.094 0.001 0.000 1.041 237 V CA 1.717 64.018 62.300 0.001 0.000 1.051 237 V CB -0.870 30.953 31.823 0.000 0.000 0.704 237 V HN 0.536 nan 8.190 nan 0.000 0.472 238 T N -1.890 112.665 114.554 0.003 0.000 2.942 238 T HA 0.203 4.555 4.350 0.003 0.000 0.265 238 T C 1.700 176.401 174.700 0.001 0.000 1.062 238 T CA 1.780 63.881 62.100 0.002 0.000 1.139 238 T CB 0.393 69.263 68.868 0.003 0.000 0.883 238 T HN 1.145 nan 8.240 nan 0.000 0.468 239 G N 0.895 109.696 108.800 0.002 0.000 2.213 239 G HA2 -0.220 3.742 3.960 0.003 0.000 0.236 239 G HA3 -0.220 3.742 3.960 0.003 0.000 0.236 239 G C -0.097 174.803 174.900 -0.000 0.000 0.991 239 G CA 0.110 45.211 45.100 0.002 0.000 0.629 239 G HN 0.686 nan 8.290 nan 0.000 0.517 240 E N 0.153 120.352 120.200 -0.002 0.000 2.442 240 E HA 0.373 4.724 4.350 0.003 0.000 0.262 240 E C 0.014 176.609 176.600 -0.009 0.000 1.004 240 E CA 0.278 56.675 56.400 -0.005 0.000 0.928 240 E CB 1.269 30.966 29.700 -0.004 0.000 0.937 240 E HN 0.186 nan 8.360 nan 0.000 0.446 241 V N 2.825 122.733 119.914 -0.010 0.000 2.495 241 V HA 0.294 4.416 4.120 0.003 0.000 0.298 241 V C -0.310 175.774 176.094 -0.017 0.000 1.031 241 V CA -0.586 61.705 62.300 -0.015 0.000 0.871 241 V CB 1.637 33.455 31.823 -0.009 0.000 0.988 241 V HN 0.732 nan 8.190 nan 0.000 0.432 242 S N 2.242 117.927 115.700 -0.026 0.000 2.526 242 S HA 0.592 5.064 4.470 0.003 0.000 0.293 242 S C -1.083 173.506 174.600 -0.020 0.000 1.092 242 S CA -1.045 57.139 58.200 -0.027 0.000 0.980 242 S CB 1.962 65.138 63.200 -0.040 0.000 1.048 242 S HN 0.616 nan 8.310 nan 0.000 0.483 243 D N 1.185 121.586 120.400 0.001 0.000 2.345 243 D HA 0.410 5.051 4.640 0.003 0.000 0.247 243 D C -0.738 175.558 176.300 -0.007 0.000 1.108 243 D CA -0.049 53.983 54.000 0.054 0.000 0.894 243 D CB 1.360 42.206 40.800 0.077 0.000 1.203 243 D HN 0.459 nan 8.370 nan 0.000 0.430 244 L N 2.448 123.653 121.223 -0.031 0.000 2.518 244 L HA 0.147 4.489 4.340 0.003 0.000 0.262 244 L C -0.476 176.319 176.870 -0.125 0.000 0.982 244 L CA -0.497 54.256 54.840 -0.146 0.000 0.873 244 L CB 1.546 43.436 42.059 -0.282 0.000 1.198 244 L HN 0.283 nan 8.230 nan 0.000 0.427 245 Q N 3.132 122.902 119.800 -0.050 0.000 2.364 245 Q HA 0.541 4.883 4.340 0.003 0.000 0.267 245 Q C -1.586 174.401 176.000 -0.021 0.000 0.999 245 Q CA 0.129 55.921 55.803 -0.019 0.000 0.886 245 Q CB 1.246 30.004 28.738 0.034 0.000 1.243 245 Q HN 0.662 nan 8.270 nan 0.000 0.415 246 V N 2.730 122.608 119.914 -0.061 0.000 3.036 246 V HA 0.102 4.224 4.120 0.003 0.000 0.280 246 V C -0.556 175.505 176.094 -0.055 0.000 1.497 246 V CA -0.325 61.959 62.300 -0.027 0.000 0.982 246 V CB 2.472 34.261 31.823 -0.057 0.000 1.171 246 V HN 0.911 nan 8.190 nan 0.000 0.444 247 S N 2.938 118.653 115.700 0.025 0.000 2.511 247 S HA 0.482 4.954 4.470 0.003 0.000 0.214 247 S C 0.341 175.044 174.600 0.172 0.000 0.997 247 S CA 0.536 58.775 58.200 0.064 0.000 0.908 247 S CB 0.805 64.073 63.200 0.113 0.000 0.803 247 S HN 1.293 nan 8.310 nan 0.000 0.504 248 G N 0.843 109.687 108.800 0.073 0.000 2.719 248 G HA2 0.648 4.610 3.960 0.003 0.000 0.298 248 G HA3 0.648 4.610 3.960 0.003 0.000 0.298 248 G C -1.971 172.701 174.900 -0.379 0.000 1.411 248 G CA -0.518 44.483 45.100 -0.164 0.000 0.991 248 G HN 0.223 nan 8.290 nan 0.000 0.509 249 L N 1.159 121.974 121.223 -0.680 0.000 2.470 249 L HA 0.819 5.160 4.340 0.003 0.000 0.268 249 L C -1.707 174.655 176.870 -0.847 0.000 0.964 249 L CA -0.869 53.641 54.840 -0.550 0.000 0.839 249 L CB 1.528 43.365 42.059 -0.370 0.000 1.276 249 L HN 0.460 nan 8.230 nan 0.000 0.403 250 F N 3.669 123.404 119.950 -0.358 0.000 2.532 250 F HA 0.506 5.035 4.527 0.003 0.000 0.321 250 F C -0.563 175.040 175.800 -0.327 0.000 1.089 250 F CA -0.461 57.343 58.000 -0.327 0.000 0.926 250 F CB 1.846 40.707 39.000 -0.231 0.000 1.168 250 F HN 0.196 nan 8.300 nan 0.000 0.459 251 F N 2.107 122.131 119.950 0.123 0.000 2.404 251 F HA 0.518 5.047 4.527 0.003 0.000 0.358 251 F C 0.523 176.358 175.800 0.058 0.000 1.120 251 F CA -0.511 57.538 58.000 0.082 0.000 1.144 251 F CB 1.212 40.248 39.000 0.060 0.000 1.133 251 F HN 0.518 nan 8.300 nan 0.000 0.495 252 A N 5.550 128.490 122.820 0.200 0.000 3.105 252 A HA 0.363 4.685 4.320 0.003 0.000 0.297 252 A C 0.392 178.039 177.584 0.105 0.000 0.977 252 A CA -0.280 51.822 52.037 0.109 0.000 1.020 252 A CB -0.481 18.544 19.000 0.041 0.000 1.098 252 A HN 0.700 nan 8.150 nan 0.000 0.497 253 I N -2.670 117.976 120.570 0.127 0.000 3.816 253 I HA 0.524 4.696 4.170 0.003 0.000 0.334 253 I C 0.383 176.541 176.117 0.069 0.000 1.551 253 I CA 0.529 61.900 61.300 0.119 0.000 1.153 253 I CB -0.917 37.184 38.000 0.167 0.000 1.197 253 I HN 0.593 nan 8.210 nan 0.000 0.439 254 G N 1.927 110.753 108.800 0.044 0.000 2.660 254 G HA2 -0.176 3.786 3.960 0.003 0.000 0.247 254 G HA3 -0.176 3.786 3.960 0.003 0.000 0.247 254 G C -1.279 173.553 174.900 -0.114 0.000 1.328 254 G CA -0.444 44.712 45.100 0.095 0.000 0.884 254 G HN 0.763 nan 8.290 nan 0.000 0.531 255 H N -0.370 118.781 119.070 0.136 0.000 2.768 255 H HA 0.673 5.231 4.556 0.003 0.000 0.371 255 H C -0.521 174.857 175.328 0.084 0.000 1.151 255 H CA -0.345 55.778 56.048 0.125 0.000 1.165 255 H CB 2.057 31.926 29.762 0.178 0.000 1.722 255 H HN 0.664 nan 8.280 nan 0.000 0.543 256 E N 3.930 124.185 120.200 0.092 0.000 2.073 256 E HA 0.274 4.626 4.350 0.003 0.000 0.269 256 E C -2.641 173.903 176.600 -0.094 0.000 0.917 256 E CA -2.406 53.987 56.400 -0.012 0.000 0.757 256 E CB 0.889 30.584 29.700 -0.007 0.000 1.111 256 E HN 0.296 nan 8.360 nan 0.000 0.410 257 P HA 0.090 nan 4.420 nan 0.000 0.275 257 P C -0.865 176.344 177.300 -0.152 0.000 1.227 257 P CA -0.317 62.556 63.100 -0.378 0.000 0.781 257 P CB 1.325 32.494 31.700 -0.884 0.000 0.906 258 A N 2.698 125.492 122.820 -0.044 0.000 3.004 258 A HA 0.334 4.656 4.320 0.003 0.000 0.286 258 A C 1.106 178.779 177.584 0.148 0.000 1.632 258 A CA -0.032 52.033 52.037 0.047 0.000 1.339 258 A CB -1.082 17.949 19.000 0.052 0.000 1.136 258 A HN 0.585 nan 8.150 nan 0.000 0.577 259 T N -2.645 111.944 114.554 0.058 0.000 3.040 259 T HA 0.157 4.509 4.350 0.003 0.000 0.266 259 T C 1.252 175.909 174.700 -0.072 0.000 1.005 259 T CA -0.023 62.074 62.100 -0.006 0.000 0.906 259 T CB -0.072 68.752 68.868 -0.074 0.000 1.082 259 T HN 0.493 nan 8.240 nan 0.000 0.531 260 K N 1.244 121.655 120.400 0.018 0.000 2.152 260 K HA -0.018 4.304 4.320 0.003 0.000 0.206 260 K C 1.706 178.290 176.600 -0.026 0.000 1.048 260 K CA 1.738 58.018 56.287 -0.011 0.000 0.933 260 K CB -0.526 31.982 32.500 0.013 0.000 0.721 260 K HN 0.624 nan 8.250 nan 0.000 0.447 261 F N 0.293 120.196 119.950 -0.079 0.000 2.269 261 F HA -0.051 4.478 4.527 0.004 0.000 0.301 261 F C 1.392 177.112 175.800 -0.132 0.000 1.082 261 F CA 0.868 58.807 58.000 -0.100 0.000 1.360 261 F CB -0.657 38.281 39.000 -0.104 0.000 1.041 261 F HN -0.150 nan 8.300 nan 0.000 0.512 262 L N 0.813 121.459 121.223 -0.962 0.000 2.465 262 L HA -0.100 4.241 4.340 0.003 0.000 0.224 262 L C 0.816 177.425 176.870 -0.435 0.000 1.145 262 L CA 0.881 55.205 54.840 -0.859 0.000 0.834 262 L CB -1.156 40.468 42.059 -0.726 0.000 0.944 262 L HN 0.314 nan 8.230 nan 0.000 0.451 263 N N 1.027 119.554 118.700 -0.288 0.000 2.699 263 N HA -0.241 4.501 4.740 0.003 0.000 0.256 263 N C 0.883 176.301 175.510 -0.154 0.000 0.993 263 N CA 0.978 53.924 53.050 -0.174 0.000 0.759 263 N CB -0.943 37.458 38.487 -0.143 0.000 0.906 263 N HN 0.579 nan 8.380 nan 0.000 0.541 264 G N -1.156 107.554 108.800 -0.150 0.000 2.225 264 G HA2 -0.376 3.585 3.960 0.003 0.000 0.254 264 G HA3 -0.376 3.585 3.960 0.003 0.000 0.254 264 G C 0.674 175.518 174.900 -0.094 0.000 0.988 264 G CA 0.566 45.604 45.100 -0.104 0.000 0.625 264 G HN 0.582 nan 8.290 nan 0.000 0.527 265 Q N -0.364 119.361 119.800 -0.125 0.000 2.500 265 Q HA 0.283 4.625 4.340 0.003 0.000 0.213 265 Q C 0.973 176.982 176.000 0.016 0.000 0.974 265 Q CA 0.552 56.319 55.803 -0.060 0.000 0.918 265 Q CB 0.164 28.825 28.738 -0.128 0.000 0.980 265 Q HN 0.589 nan 8.270 nan 0.000 0.505 266 L N 0.404 121.606 121.223 -0.034 0.000 2.354 266 L HA 0.343 4.684 4.340 0.003 0.000 0.269 266 L C -0.129 176.699 176.870 -0.071 0.000 1.005 266 L CA -0.814 53.999 54.840 -0.044 0.000 0.819 266 L CB 2.064 44.091 42.059 -0.053 0.000 1.311 266 L HN 0.021 nan 8.230 nan 0.000 0.423 267 E N 2.946 123.098 120.200 -0.080 0.000 2.299 267 E HA 0.337 4.689 4.350 0.003 0.000 0.272 267 E C -1.364 175.155 176.600 -0.134 0.000 1.043 267 E CA -0.291 56.053 56.400 -0.093 0.000 0.895 267 E CB 0.733 30.379 29.700 -0.090 0.000 1.011 267 E HN 0.391 nan 8.360 nan 0.000 0.432 268 L N 4.194 125.348 121.223 -0.114 0.000 2.322 268 L HA 0.401 4.743 4.340 0.003 0.000 0.269 268 L C 0.609 177.412 176.870 -0.112 0.000 1.012 268 L CA -1.211 53.565 54.840 -0.107 0.000 0.815 268 L CB 1.407 43.447 42.059 -0.032 0.000 1.295 268 L HN 0.598 nan 8.230 nan 0.000 0.438 269 H N 0.392 119.508 119.070 0.075 0.000 2.581 269 H HA 0.154 4.713 4.556 0.004 0.000 0.369 269 H C 0.668 176.043 175.328 0.079 0.000 1.351 269 H CA 0.125 56.218 56.048 0.076 0.000 1.434 269 H CB 1.187 31.007 29.762 0.097 0.000 1.558 269 H HN 0.760 nan 8.280 nan 0.000 0.608 270 A N 0.703 123.652 122.820 0.215 0.000 2.015 270 A HA -0.162 4.159 4.320 0.003 0.000 0.219 270 A C 1.474 179.142 177.584 0.140 0.000 1.163 270 A CA 1.482 53.599 52.037 0.133 0.000 0.646 270 A CB -0.424 18.636 19.000 0.101 0.000 0.806 270 A HN 0.746 nan 8.150 nan 0.000 0.448 271 D N -2.104 118.414 120.400 0.198 0.000 2.363 271 D HA 0.260 4.902 4.640 0.003 0.000 0.226 271 D C 1.207 177.635 176.300 0.213 0.000 1.020 271 D CA 1.007 55.142 54.000 0.226 0.000 0.892 271 D CB -0.481 40.499 40.800 0.300 0.000 0.900 271 D HN 0.714 nan 8.370 nan 0.000 0.531 272 G N -0.865 108.037 108.800 0.170 0.000 2.234 272 G HA2 -0.293 3.669 3.960 0.003 0.000 0.235 272 G HA3 -0.293 3.669 3.960 0.003 0.000 0.235 272 G C -0.026 174.871 174.900 -0.005 0.000 0.997 272 G CA -0.112 45.011 45.100 0.038 0.000 0.623 272 G HN 0.341 nan 8.290 nan 0.000 0.514 273 Y N 0.826 121.190 120.300 0.108 0.000 2.702 273 Y HA 0.342 4.894 4.550 0.002 0.000 0.336 273 Y C 1.418 177.366 175.900 0.080 0.000 1.235 273 Y CA 0.067 58.240 58.100 0.121 0.000 1.492 273 Y CB 0.677 39.241 38.460 0.172 0.000 1.308 273 Y HN 0.085 nan 8.280 nan 0.000 0.589 274 V N 3.605 123.622 119.914 0.172 0.000 2.521 274 V HA 0.203 4.325 4.120 0.003 0.000 0.286 274 V C 0.419 176.517 176.094 0.007 0.000 1.034 274 V CA -0.707 61.620 62.300 0.045 0.000 1.045 274 V CB 0.114 31.961 31.823 0.040 0.000 0.974 274 V HN 0.865 nan 8.190 nan 0.000 0.480 275 A N 5.005 127.700 122.820 -0.209 0.000 2.396 275 A HA 0.573 4.895 4.320 0.003 0.000 0.279 275 A C 0.662 178.205 177.584 -0.068 0.000 1.165 275 A CA -0.183 51.659 52.037 -0.324 0.000 0.824 275 A CB -0.133 18.518 19.000 -0.582 0.000 1.100 275 A HN 0.954 nan 8.150 nan 0.000 0.516 276 T N 0.400 114.985 114.554 0.052 0.000 2.945 276 T HA 0.487 4.838 4.350 0.003 0.000 0.286 276 T C -0.073 174.674 174.700 0.078 0.000 1.025 276 T CA -0.970 61.173 62.100 0.070 0.000 1.039 276 T CB 1.180 70.110 68.868 0.104 0.000 1.068 276 T HN 0.625 nan 8.240 nan 0.000 0.497 277 K N 2.434 122.880 120.400 0.076 0.000 2.382 277 K HA 0.159 4.481 4.320 0.003 0.000 0.286 277 K C -2.355 174.268 176.600 0.039 0.000 1.062 277 K CA -1.467 54.849 56.287 0.047 0.000 1.000 277 K CB -0.331 32.183 32.500 0.024 0.000 0.954 277 K HN 0.287 nan 8.250 nan 0.000 0.470 278 P HA -0.051 nan 4.420 nan 0.000 0.261 278 P C 0.289 177.597 177.300 0.015 0.000 1.173 278 P CA 0.904 64.027 63.100 0.038 0.000 0.760 278 P CB 0.613 32.332 31.700 0.032 0.000 0.783 279 G N 1.487 110.298 108.800 0.020 0.000 2.157 279 G HA2 -0.144 3.818 3.960 0.003 0.000 0.248 279 G HA3 -0.144 3.818 3.960 0.003 0.000 0.248 279 G C 0.176 175.067 174.900 -0.014 0.000 0.979 279 G CA 0.256 45.354 45.100 -0.004 0.000 0.650 279 G HN 0.930 nan 8.290 nan 0.000 0.529 280 S N -2.356 113.352 115.700 0.014 0.000 2.752 280 S HA 0.752 5.224 4.470 0.003 0.000 0.284 280 S C 0.599 175.280 174.600 0.134 0.000 1.189 280 S CA 0.909 59.136 58.200 0.045 0.000 0.835 280 S CB 1.241 64.416 63.200 -0.043 0.000 1.192 280 S HN 1.404 nan 8.310 nan 0.000 0.506 281 T N -1.997 112.710 114.554 0.256 0.000 3.092 281 T HA 0.328 4.680 4.350 0.003 0.000 0.258 281 T C 0.206 175.124 174.700 0.362 0.000 1.031 281 T CA -0.236 62.023 62.100 0.264 0.000 0.925 281 T CB -0.857 68.139 68.868 0.213 0.000 1.036 281 T HN 0.664 nan 8.240 nan 0.000 0.544 282 H N 2.733 121.911 119.070 0.181 0.000 2.928 282 H HA 0.293 4.851 4.556 0.002 0.000 0.338 282 H C 0.978 176.275 175.328 -0.051 0.000 1.047 282 H CA 0.550 56.636 56.048 0.064 0.000 1.435 282 H CB 0.913 30.713 29.762 0.064 0.000 1.428 282 H HN 0.478 nan 8.280 nan 0.000 0.590 283 T N -1.468 113.014 114.554 -0.120 0.000 2.841 283 T HA 0.104 4.456 4.350 0.003 0.000 0.276 283 T C 1.532 176.144 174.700 -0.147 0.000 1.003 283 T CA -0.336 61.683 62.100 -0.135 0.000 0.995 283 T CB 1.090 69.824 68.868 -0.223 0.000 1.260 283 T HN 0.544 nan 8.240 nan 0.000 0.581 284 S N -0.832 114.789 115.700 -0.131 0.000 2.537 284 S HA 0.070 4.542 4.470 0.003 0.000 0.240 284 S C 0.481 175.005 174.600 -0.127 0.000 0.981 284 S CA -0.040 58.099 58.200 -0.100 0.000 0.948 284 S CB -0.659 62.494 63.200 -0.079 0.000 0.759 284 S HN 0.612 nan 8.310 nan 0.000 0.531 285 V N 2.693 122.469 119.914 -0.230 0.000 2.407 285 V HA 0.346 4.467 4.120 0.003 0.000 0.291 285 V C -0.197 175.684 176.094 -0.355 0.000 1.018 285 V CA -0.989 61.160 62.300 -0.252 0.000 0.842 285 V CB 1.619 33.241 31.823 -0.335 0.000 0.996 285 V HN 0.287 nan 8.190 nan 0.000 0.426 286 E N 2.953 123.034 120.200 -0.198 0.000 2.452 286 E HA 0.217 4.569 4.350 0.003 0.000 0.261 286 E C 1.327 177.673 176.600 -0.422 0.000 0.987 286 E CA 1.172 57.426 56.400 -0.244 0.000 0.926 286 E CB 0.785 30.509 29.700 0.040 0.000 0.934 286 E HN 1.112 nan 8.360 nan 0.000 0.452 287 G N 1.723 109.874 108.800 -1.081 0.000 2.199 287 G HA2 -0.273 3.689 3.960 0.003 0.000 0.254 287 G HA3 -0.273 3.689 3.960 0.003 0.000 0.254 287 G C 0.176 174.533 174.900 -0.905 0.000 0.982 287 G CA 0.210 44.644 45.100 -1.111 0.000 0.632 287 G HN 0.399 nan 8.290 nan 0.000 0.529 288 V N 1.307 120.475 119.914 -1.243 0.000 2.459 288 V HA 0.792 4.914 4.120 0.003 0.000 0.295 288 V C -0.263 175.112 176.094 -1.199 0.000 1.029 288 V CA -0.686 60.910 62.300 -1.172 0.000 0.874 288 V CB 1.263 32.272 31.823 -1.358 0.000 0.985 288 V HN 0.241 nan 8.190 nan 0.000 0.438 289 F N 2.231 121.988 119.950 -0.322 0.000 2.561 289 F HA 0.860 5.390 4.527 0.004 0.000 0.321 289 F C 0.322 176.061 175.800 -0.102 0.000 1.065 289 F CA -0.840 57.044 58.000 -0.193 0.000 0.934 289 F CB 2.022 40.930 39.000 -0.153 0.000 1.215 289 F HN 0.522 nan 8.300 nan 0.000 0.471 290 A N 1.326 124.222 122.820 0.127 0.000 2.343 290 A HA 0.922 5.244 4.320 0.003 0.000 0.308 290 A C -1.259 176.398 177.584 0.122 0.000 1.092 290 A CA -0.546 51.552 52.037 0.102 0.000 0.751 290 A CB 0.980 20.022 19.000 0.069 0.000 1.203 290 A HN 1.054 nan 8.150 nan 0.000 0.452 291 A N 1.537 124.424 122.820 0.112 0.000 2.435 291 A HA 0.989 5.311 4.320 0.003 0.000 0.304 291 A C 0.495 178.143 177.584 0.105 0.000 1.064 291 A CA 0.170 52.267 52.037 0.100 0.000 0.727 291 A CB 1.049 20.095 19.000 0.078 0.000 1.284 291 A HN 2.891 nan 8.150 nan 0.000 0.415 292 G N 1.047 109.910 108.800 0.105 0.000 2.615 292 G HA2 -0.107 3.855 3.960 0.003 0.000 0.218 292 G HA3 -0.107 3.855 3.960 0.003 0.000 0.218 292 G C 0.060 175.043 174.900 0.137 0.000 1.339 292 G CA 0.451 45.618 45.100 0.112 0.000 0.884 292 G HN 0.739 nan 8.290 nan 0.000 0.559 293 D N -0.663 119.819 120.400 0.137 0.000 2.309 293 D HA 0.013 4.655 4.640 0.003 0.000 0.212 293 D C 2.377 178.831 176.300 0.256 0.000 0.968 293 D CA 1.156 55.263 54.000 0.178 0.000 0.882 293 D CB 0.047 40.930 40.800 0.139 0.000 0.918 293 D HN 0.546 nan 8.370 nan 0.000 0.503 294 V N 0.562 120.584 119.914 0.181 0.000 3.078 294 V HA -0.166 3.956 4.120 0.003 0.000 0.265 294 V C 0.782 177.035 176.094 0.265 0.000 1.122 294 V CA 1.486 63.874 62.300 0.147 0.000 1.141 294 V CB -0.201 31.689 31.823 0.111 0.000 0.735 294 V HN 0.284 nan 8.190 nan 0.000 0.498 295 Q N -0.479 119.504 119.800 0.304 0.000 2.063 295 Q HA 0.371 4.712 4.340 0.003 0.000 0.245 295 Q C -0.493 175.642 176.000 0.226 0.000 0.828 295 Q CA -0.111 55.883 55.803 0.317 0.000 1.089 295 Q CB 0.395 29.253 28.738 0.199 0.000 1.232 295 Q HN 0.462 nan 8.270 nan 0.000 0.445 296 D N 0.751 121.270 120.400 0.198 0.000 2.763 296 D HA 0.180 4.822 4.640 0.003 0.000 0.235 296 D C -0.239 175.972 176.300 -0.149 0.000 1.334 296 D CA -0.541 53.465 54.000 0.010 0.000 0.950 296 D CB 1.263 42.125 40.800 0.103 0.000 1.433 296 D HN 0.239 nan 8.370 nan 0.000 0.580 297 K N 2.774 122.911 120.400 -0.438 0.000 2.374 297 K HA 0.261 4.583 4.320 0.003 0.000 0.202 297 K C 1.199 177.609 176.600 -0.318 0.000 1.040 297 K CA -0.373 55.641 56.287 -0.455 0.000 1.085 297 K CB 0.760 32.791 32.500 -0.781 0.000 0.873 297 K HN 0.152 nan 8.250 nan 0.000 0.539 298 K N 0.050 120.244 120.400 -0.344 0.000 2.121 298 K HA 0.031 4.353 4.320 0.003 0.000 0.203 298 K C 0.905 177.179 176.600 -0.543 0.000 1.041 298 K CA 0.858 56.851 56.287 -0.490 0.000 0.969 298 K CB 0.037 32.115 32.500 -0.703 0.000 0.799 298 K HN 0.104 nan 8.250 nan 0.000 0.456 299 Y N 0.041 120.290 120.300 -0.085 0.000 2.239 299 Y HA 0.227 4.779 4.550 0.003 0.000 0.293 299 Y C 0.435 176.293 175.900 -0.070 0.000 1.126 299 Y CA 0.308 58.369 58.100 -0.066 0.000 1.128 299 Y CB 0.122 38.554 38.460 -0.047 0.000 1.066 299 Y HN -0.063 nan 8.280 nan 0.000 0.516 300 R N 0.834 121.392 120.500 0.096 0.000 3.423 300 R HA -0.149 4.193 4.340 0.003 0.000 0.271 300 R C -1.125 175.198 176.300 0.039 0.000 1.093 300 R CA 0.140 56.248 56.100 0.012 0.000 0.730 300 R CB -1.790 28.439 30.300 -0.118 0.000 1.190 300 R HN 0.340 nan 8.270 nan 0.000 0.437 301 Q N -1.054 118.794 119.800 0.081 0.000 2.348 301 Q HA 0.521 4.863 4.340 0.003 0.000 0.271 301 Q C 0.939 177.005 176.000 0.110 0.000 1.067 301 Q CA 0.247 56.097 55.803 0.080 0.000 0.839 301 Q CB 1.611 30.386 28.738 0.062 0.000 1.354 301 Q HN 0.204 nan 8.270 nan 0.000 0.447 302 A N 1.476 124.394 122.820 0.162 0.000 1.883 302 A HA -0.192 4.130 4.320 0.003 0.000 0.217 302 A C 1.758 179.523 177.584 0.302 0.000 1.186 302 A CA 1.711 53.905 52.037 0.261 0.000 0.624 302 A CB -0.456 18.749 19.000 0.341 0.000 0.822 302 A HN 0.662 nan 8.150 nan 0.000 0.444 303 I N 0.643 121.304 120.570 0.150 0.000 2.226 303 I HA -0.201 3.971 4.170 0.003 0.000 0.245 303 I C 2.672 178.752 176.117 -0.061 0.000 1.100 303 I CA 2.510 63.726 61.300 -0.139 0.000 1.374 303 I CB -0.535 37.219 38.000 -0.409 0.000 1.057 303 I HN 0.530 nan 8.210 nan 0.000 0.413 304 T N -1.266 113.269 114.554 -0.033 0.000 2.777 304 T HA -0.060 4.292 4.350 0.003 0.000 0.266 304 T C 2.027 176.735 174.700 0.014 0.000 1.040 304 T CA 1.009 63.079 62.100 -0.050 0.000 1.141 304 T CB -1.068 67.757 68.868 -0.072 0.000 0.868 304 T HN 0.315 nan 8.240 nan 0.000 0.444 305 A N 2.078 124.940 122.820 0.071 0.000 1.902 305 A HA 0.296 4.618 4.320 0.003 0.000 0.217 305 A C 2.843 180.488 177.584 0.102 0.000 1.181 305 A CA 1.966 54.060 52.037 0.094 0.000 0.623 305 A CB -1.460 17.610 19.000 0.117 0.000 0.818 305 A HN 0.746 nan 8.150 nan 0.000 0.443 306 A N -0.340 122.565 122.820 0.142 0.000 1.865 306 A HA 0.066 4.387 4.320 0.003 0.000 0.217 306 A C 2.509 180.136 177.584 0.073 0.000 1.191 306 A CA 2.164 54.298 52.037 0.162 0.000 0.623 306 A CB -1.623 17.542 19.000 0.275 0.000 0.826 306 A HN 0.842 nan 8.150 nan 0.000 0.444 307 G N -0.800 108.010 108.800 0.017 0.000 2.513 307 G HA2 -0.318 3.644 3.960 0.003 0.000 0.219 307 G HA3 -0.318 3.644 3.960 0.003 0.000 0.219 307 G C 1.985 176.858 174.900 -0.045 0.000 1.160 307 G CA 1.849 46.926 45.100 -0.038 0.000 0.767 307 G HN 0.662 nan 8.290 nan 0.000 0.571 308 S N 0.459 116.152 115.700 -0.012 0.000 2.402 308 S HA 0.039 4.511 4.470 0.003 0.000 0.229 308 S C 2.481 177.080 174.600 -0.001 0.000 1.021 308 S CA 1.735 59.935 58.200 0.000 0.000 0.974 308 S CB -0.647 62.575 63.200 0.037 0.000 0.800 308 S HN 0.496 nan 8.310 nan 0.000 0.484 309 G N 0.242 109.054 108.800 0.019 0.000 2.402 309 G HA2 -0.235 3.727 3.960 0.003 0.000 0.216 309 G HA3 -0.235 3.727 3.960 0.003 0.000 0.216 309 G C 1.862 176.740 174.900 -0.038 0.000 1.162 309 G CA 0.952 46.067 45.100 0.025 0.000 0.777 309 G HN 0.643 nan 8.290 nan 0.000 0.539 310 C N 0.615 119.855 119.300 -0.100 0.000 2.398 310 C HA -0.079 4.383 4.460 0.003 0.000 0.276 310 C C 2.931 177.741 174.990 -0.301 0.000 1.222 310 C CA 1.682 60.501 59.018 -0.332 0.000 1.746 310 C CB -0.953 26.505 27.740 -0.470 0.000 2.039 310 C HN 0.487 nan 8.230 nan 0.000 0.470 311 M N 0.949 120.436 119.600 -0.189 0.000 2.080 311 M HA -0.145 4.337 4.480 0.003 0.000 0.260 311 M C 2.554 178.767 176.300 -0.145 0.000 1.068 311 M CA 2.275 57.488 55.300 -0.144 0.000 1.109 311 M CB -0.553 32.001 32.600 -0.077 0.000 1.342 311 M HN 0.575 nan 8.290 nan 0.000 0.405 312 A N 0.328 123.082 122.820 -0.111 0.000 1.883 312 A HA -0.139 4.183 4.320 0.003 0.000 0.217 312 A C 2.359 179.780 177.584 -0.271 0.000 1.186 312 A CA 2.147 54.089 52.037 -0.157 0.000 0.624 312 A CB -1.116 17.869 19.000 -0.023 0.000 0.822 312 A HN 0.524 nan 8.150 nan 0.000 0.444 313 A N -0.110 122.617 122.820 -0.156 0.000 1.865 313 A HA -0.110 4.212 4.320 0.003 0.000 0.217 313 A C 2.189 179.686 177.584 -0.145 0.000 1.191 313 A CA 1.673 53.643 52.037 -0.112 0.000 0.623 313 A CB -0.756 18.243 19.000 -0.001 0.000 0.826 313 A HN 0.499 nan 8.150 nan 0.000 0.444 314 L N -0.662 120.468 121.223 -0.155 0.000 2.083 314 L HA -0.189 4.153 4.340 0.003 0.000 0.209 314 L C 2.109 178.915 176.870 -0.107 0.000 1.083 314 L CA 1.424 56.202 54.840 -0.102 0.000 0.752 314 L CB -0.902 41.088 42.059 -0.115 0.000 0.899 314 L HN 0.298 nan 8.230 nan 0.000 0.433 315 D N 0.502 120.768 120.400 -0.223 0.000 2.123 315 D HA -0.167 4.475 4.640 0.003 0.000 0.196 315 D C 2.218 178.273 176.300 -0.408 0.000 0.992 315 D CA 1.626 55.473 54.000 -0.254 0.000 0.833 315 D CB 0.034 40.626 40.800 -0.347 0.000 0.954 315 D HN 0.328 nan 8.370 nan 0.000 0.455 316 A N 0.600 122.979 122.820 -0.734 0.000 1.897 316 A HA -0.147 4.175 4.320 0.003 0.000 0.215 316 A C 2.112 179.706 177.584 0.017 0.000 1.181 316 A CA 1.550 53.304 52.037 -0.472 0.000 0.620 316 A CB -0.519 18.251 19.000 -0.382 0.000 0.821 316 A HN 0.257 nan 8.150 nan 0.000 0.443 317 E N -0.871 119.322 120.200 -0.012 0.000 2.085 317 E HA -0.290 4.062 4.350 0.003 0.000 0.194 317 E C 1.968 178.629 176.600 0.101 0.000 0.994 317 E CA 1.327 57.762 56.400 0.059 0.000 0.801 317 E CB -0.347 29.380 29.700 0.046 0.000 0.743 317 E HN 0.786 nan 8.360 nan 0.000 0.453 318 H N -0.796 118.295 119.070 0.035 0.000 2.423 318 H HA -0.165 4.393 4.556 0.004 0.000 0.297 318 H C 1.778 177.184 175.328 0.130 0.000 1.075 318 H CA 1.596 57.686 56.048 0.069 0.000 1.342 318 H CB -0.077 29.727 29.762 0.070 0.000 1.395 318 H HN 0.376 nan 8.280 nan 0.000 0.530 319 Y N 0.890 121.252 120.300 0.104 0.000 2.395 319 Y HA -0.040 4.509 4.550 -0.002 0.000 0.293 319 Y C 2.264 178.192 175.900 0.046 0.000 1.123 319 Y CA 0.689 58.859 58.100 0.116 0.000 1.227 319 Y CB -0.268 38.373 38.460 0.302 0.000 1.012 319 Y HN 0.083 nan 8.280 nan 0.000 0.552 320 L N 0.013 121.299 121.223 0.104 0.000 2.093 320 L HA -0.210 4.132 4.340 0.003 0.000 0.208 320 L C 2.304 179.099 176.870 -0.124 0.000 1.085 320 L CA 1.423 56.257 54.840 -0.010 0.000 0.755 320 L CB -0.459 41.649 42.059 0.082 0.000 0.904 320 L HN 0.266 nan 8.230 nan 0.000 0.435 321 Q N -0.102 119.623 119.800 -0.124 0.000 2.297 321 Q HA -0.141 4.201 4.340 0.003 0.000 0.204 321 Q C 0.888 176.773 176.000 -0.193 0.000 0.962 321 Q CA 0.882 56.600 55.803 -0.141 0.000 0.879 321 Q CB 0.140 28.798 28.738 -0.134 0.000 0.947 321 Q HN 0.515 nan 8.270 nan 0.000 0.462 322 E N 0.075 120.112 120.200 -0.272 0.000 2.370 322 E HA 0.177 4.529 4.350 0.003 0.000 0.194 322 E C -0.678 175.760 176.600 -0.269 0.000 1.057 322 E CA -0.175 56.075 56.400 -0.249 0.000 1.011 322 E CB 0.764 30.315 29.700 -0.248 0.000 1.132 322 E HN -0.056 nan 8.360 nan 0.000 0.450 323 V N 0.000 119.755 119.914 -0.264 0.000 2.409 323 V HA 0.000 4.122 4.120 0.003 0.000 0.244 323 V CA 0.000 62.141 62.300 -0.265 0.000 1.235 323 V CB 0.000 31.527 31.823 -0.493 0.000 1.184 323 V HN 0.000 nan 8.190 nan 0.000 0.556