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 3cb0_1_A DATA FIRST_RESID 8 DATA SEQUENCE ISSVSTVESK AYRDAMSHYA GAVQIVTTAG AAGRRGLTLT AACSVSDNPP DATA SEQUENCE TILICLQKIH EENRIFIENG VFAINTLAGP HQQLADAFSG RIGLTQDERF DATA SEQUENCE ELAAWEILAT GAPVLKGALA AFDCRVVSVQ DHSTHHVLFG EVVGLSSHAE DATA SEQUENCE EEALIYLNRR YHKLEL 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 8 I HA 0.000 nan 4.170 nan 0.000 0.288 8 I C 0.000 176.115 176.117 -0.004 0.000 1.063 8 I CA 0.000 61.299 61.300 -0.002 0.000 1.566 8 I CB 0.000 37.999 38.000 -0.001 0.000 1.214 9 S N -0.619 115.078 115.700 -0.004 0.000 2.481 9 S HA 0.028 4.498 4.470 0.000 0.000 0.231 9 S C 1.596 176.192 174.600 -0.006 0.000 0.996 9 S CA 1.317 59.514 58.200 -0.005 0.000 0.942 9 S CB -0.310 62.888 63.200 -0.004 0.000 0.768 9 S HN 0.365 nan 8.310 nan 0.000 0.520 10 S N 1.096 116.793 115.700 -0.005 0.000 2.524 10 S HA 0.254 4.724 4.470 0.000 0.000 0.216 10 S C 0.812 175.408 174.600 -0.006 0.000 0.987 10 S CA 0.170 58.367 58.200 -0.006 0.000 0.909 10 S CB 0.050 63.248 63.200 -0.004 0.000 0.781 10 S HN 0.653 nan 8.310 nan 0.000 0.521 11 V N 0.728 120.638 119.914 -0.007 0.000 2.881 11 V HA 0.472 4.592 4.120 0.000 0.000 0.303 11 V C 0.258 176.346 176.094 -0.011 0.000 1.070 11 V CA -0.854 61.441 62.300 -0.007 0.000 1.074 11 V CB 0.933 32.753 31.823 -0.006 0.000 1.012 11 V HN 0.087 nan 8.190 nan 0.000 0.482 12 S N 2.551 118.245 115.700 -0.010 0.000 2.585 12 S HA 0.367 4.837 4.470 0.000 0.000 0.273 12 S C 0.606 175.194 174.600 -0.019 0.000 1.339 12 S CA 0.074 58.266 58.200 -0.014 0.000 1.028 12 S CB 0.605 63.798 63.200 -0.011 0.000 0.906 12 S HN 1.249 nan 8.310 nan 0.000 0.528 13 T N -0.368 114.168 114.554 -0.029 0.000 2.899 13 T HA 0.409 4.759 4.350 0.000 0.000 0.295 13 T C 0.622 175.301 174.700 -0.035 0.000 1.033 13 T CA -1.002 61.072 62.100 -0.044 0.000 1.084 13 T CB 0.215 69.041 68.868 -0.069 0.000 0.979 13 T HN 0.513 nan 8.240 nan 0.000 0.532 14 V N -0.468 119.425 119.914 -0.035 0.000 3.237 14 V HA 0.317 4.437 4.120 0.000 0.000 0.305 14 V C 0.459 176.550 176.094 -0.006 0.000 1.096 14 V CA -1.006 61.289 62.300 -0.007 0.000 1.130 14 V CB -0.031 31.806 31.823 0.023 0.000 1.048 14 V HN 0.844 nan 8.190 nan 0.000 0.484 15 E N 2.153 122.363 120.200 0.018 0.000 2.392 15 E HA 0.151 4.501 4.350 0.000 0.000 0.264 15 E C 1.386 178.019 176.600 0.055 0.000 1.024 15 E CA 0.489 56.903 56.400 0.024 0.000 0.903 15 E CB 1.258 30.972 29.700 0.024 0.000 0.963 15 E HN 0.843 nan 8.360 nan 0.000 0.432 16 S N 2.817 118.546 115.700 0.047 0.000 2.374 16 S HA -0.242 4.228 4.470 0.000 0.000 0.227 16 S C 1.689 176.362 174.600 0.120 0.000 1.037 16 S CA 1.881 60.136 58.200 0.090 0.000 1.024 16 S CB -0.067 63.168 63.200 0.058 0.000 0.861 16 S HN 0.432 nan 8.310 nan 0.000 0.456 17 K N 2.121 122.563 120.400 0.070 0.000 2.026 17 K HA 0.031 4.351 4.320 0.000 0.000 0.208 17 K C 2.066 178.693 176.600 0.045 0.000 1.048 17 K CA 1.501 57.818 56.287 0.050 0.000 0.929 17 K CB -0.802 31.716 32.500 0.031 0.000 0.713 17 K HN 0.222 nan 8.250 nan 0.000 0.439 18 A N -0.257 122.594 122.820 0.051 0.000 1.908 18 A HA -0.190 4.130 4.320 0.000 0.000 0.218 18 A C 2.240 179.855 177.584 0.052 0.000 1.181 18 A CA 1.765 53.825 52.037 0.037 0.000 0.627 18 A CB -1.087 17.937 19.000 0.040 0.000 0.818 18 A HN 0.580 nan 8.150 nan 0.000 0.445 19 Y N 0.581 120.865 120.300 -0.026 0.000 2.145 19 Y HA -0.207 4.343 4.550 -0.000 0.000 0.286 19 Y C 2.508 178.390 175.900 -0.030 0.000 1.145 19 Y CA 2.081 60.165 58.100 -0.028 0.000 1.148 19 Y CB -0.338 38.106 38.460 -0.026 0.000 0.981 19 Y HN 0.251 nan 8.280 nan 0.000 0.507 20 R N 0.039 120.495 120.500 -0.074 0.000 2.105 20 R HA -0.168 4.173 4.340 0.000 0.000 0.239 20 R C 1.753 177.963 176.300 -0.150 0.000 1.135 20 R CA 1.553 57.563 56.100 -0.150 0.000 0.967 20 R CB -0.426 29.866 30.300 -0.013 0.000 0.861 20 R HN 0.408 nan 8.270 nan 0.000 0.442 21 D N 0.576 120.914 120.400 -0.104 0.000 2.117 21 D HA -0.117 4.523 4.640 0.000 0.000 0.197 21 D C 1.810 177.978 176.300 -0.220 0.000 0.987 21 D CA 1.513 55.443 54.000 -0.117 0.000 0.829 21 D CB -0.247 40.502 40.800 -0.085 0.000 0.961 21 D HN 0.235 nan 8.370 nan 0.000 0.460 22 A N 0.704 123.383 122.820 -0.235 0.000 1.930 22 A HA -0.122 4.198 4.320 0.000 0.000 0.217 22 A C 2.090 179.542 177.584 -0.220 0.000 1.175 22 A CA 1.078 52.949 52.037 -0.276 0.000 0.627 22 A CB -0.377 18.524 19.000 -0.164 0.000 0.815 22 A HN 0.088 nan 8.150 nan 0.000 0.443 23 M N 0.945 120.372 119.600 -0.287 0.000 2.460 23 M HA -0.090 4.390 4.480 0.000 0.000 0.263 23 M C 2.226 178.500 176.300 -0.043 0.000 1.071 23 M CA 1.586 56.754 55.300 -0.221 0.000 1.096 23 M CB -1.175 31.142 32.600 -0.472 0.000 1.408 23 M HN 0.677 nan 8.290 nan 0.000 0.463 24 S N -1.270 114.410 115.700 -0.033 0.000 2.507 24 S HA -0.125 4.345 4.470 0.000 0.000 0.235 24 S C 1.453 176.179 174.600 0.211 0.000 0.988 24 S CA 0.800 59.046 58.200 0.078 0.000 0.944 24 S CB -0.823 62.418 63.200 0.069 0.000 0.762 24 S HN 0.612 nan 8.310 nan 0.000 0.526 25 H N -1.409 117.660 119.070 -0.001 0.000 2.539 25 H HA 0.224 4.780 4.556 0.000 0.000 0.269 25 H C -0.607 174.730 175.328 0.015 0.000 0.980 25 H CA -0.152 55.890 56.048 -0.010 0.000 1.152 25 H CB 0.223 29.971 29.762 -0.022 0.000 1.407 25 H HN 0.525 nan 8.280 nan 0.000 0.564 26 Y N 1.819 122.141 120.300 0.036 0.000 2.491 26 Y HA 0.428 4.978 4.550 -0.000 0.000 0.334 26 Y C -0.123 175.766 175.900 -0.018 0.000 0.969 26 Y CA -1.214 56.880 58.100 -0.010 0.000 1.241 26 Y CB 0.214 38.652 38.460 -0.038 0.000 1.105 26 Y HN 0.065 nan 8.280 nan 0.000 0.503 27 A N 3.841 126.769 122.820 0.180 0.000 2.425 27 A HA 0.579 4.899 4.320 0.000 0.000 0.242 27 A C 0.325 178.033 177.584 0.207 0.000 1.077 27 A CA 0.391 52.496 52.037 0.114 0.000 0.781 27 A CB 0.060 19.048 19.000 -0.021 0.000 1.020 27 A HN 0.922 nan 8.150 nan 0.000 0.494 28 G N -0.375 108.513 108.800 0.146 0.000 2.687 28 G HA2 0.663 4.623 3.960 0.000 0.000 0.301 28 G HA3 0.663 4.623 3.960 0.000 0.000 0.301 28 G C -0.284 174.684 174.900 0.113 0.000 1.416 28 G CA 0.121 45.295 45.100 0.123 0.000 1.005 28 G HN 1.416 nan 8.290 nan 0.000 0.509 29 A N 1.556 124.434 122.820 0.097 0.000 2.492 29 A HA 0.511 4.831 4.320 0.000 0.000 0.254 29 A C 0.521 178.174 177.584 0.115 0.000 1.091 29 A CA -0.146 51.957 52.037 0.110 0.000 0.768 29 A CB 0.370 19.429 19.000 0.098 0.000 1.028 29 A HN 1.020 nan 8.150 nan 0.000 0.498 30 V N 4.861 124.869 119.914 0.157 0.000 2.488 30 V HA 0.205 4.325 4.120 0.000 0.000 0.277 30 V C 0.077 176.255 176.094 0.140 0.000 1.046 30 V CA -0.253 62.145 62.300 0.164 0.000 0.986 30 V CB 0.684 32.676 31.823 0.282 0.000 0.989 30 V HN 0.933 nan 8.190 nan 0.000 0.475 31 Q N 4.299 124.159 119.800 0.099 0.000 2.351 31 Q HA 0.639 4.979 4.340 0.000 0.000 0.273 31 Q C -0.808 175.230 176.000 0.064 0.000 1.077 31 Q CA -0.688 55.169 55.803 0.089 0.000 0.843 31 Q CB 2.979 31.763 28.738 0.076 0.000 1.367 31 Q HN 0.627 nan 8.270 nan 0.000 0.449 32 I N 1.055 121.655 120.570 0.050 0.000 2.355 32 I HA 0.284 4.454 4.170 0.000 0.000 0.288 32 I C -0.304 175.835 176.117 0.037 0.000 0.999 32 I CA -0.976 60.318 61.300 -0.011 0.000 1.163 32 I CB 1.886 39.818 38.000 -0.113 0.000 1.316 32 I HN 0.169 nan 8.210 nan 0.000 0.454 33 V N 6.956 126.890 119.914 0.034 0.000 2.439 33 V HA 0.641 4.761 4.120 0.000 0.000 0.282 33 V C 0.151 176.409 176.094 0.272 0.000 1.039 33 V CA 0.171 62.548 62.300 0.129 0.000 0.913 33 V CB 1.844 33.644 31.823 -0.038 0.000 0.983 33 V HN 0.906 nan 8.190 nan 0.000 0.460 34 T N 2.355 117.134 114.554 0.375 0.000 2.901 34 T HA 0.746 5.096 4.350 0.000 0.000 0.293 34 T C -0.439 174.429 174.700 0.281 0.000 1.084 34 T CA -0.575 61.703 62.100 0.298 0.000 1.008 34 T CB 1.951 70.892 68.868 0.121 0.000 1.170 34 T HN 0.846 nan 8.240 nan 0.000 0.509 35 T N -0.595 113.919 114.554 -0.067 0.000 2.853 35 T HA 0.734 5.084 4.350 0.000 0.000 0.311 35 T C -1.859 172.699 174.700 -0.236 0.000 1.307 35 T CA -0.091 61.905 62.100 -0.172 0.000 1.019 35 T CB 1.268 69.855 68.868 -0.468 0.000 1.264 35 T HN 1.471 nan 8.240 nan 0.000 0.497 36 A N 1.063 123.778 122.820 -0.175 0.000 2.594 36 A HA 1.009 5.329 4.320 0.000 0.000 0.295 36 A C 0.076 177.585 177.584 -0.125 0.000 1.071 36 A CA 0.103 52.027 52.037 -0.187 0.000 0.685 36 A CB 1.317 20.195 19.000 -0.202 0.000 1.285 36 A HN 1.888 nan 8.150 nan 0.000 0.405 37 G N -1.093 107.637 108.800 -0.117 0.000 2.356 37 G HA2 0.566 4.526 3.960 0.000 0.000 0.266 37 G HA3 0.566 4.526 3.960 0.000 0.000 0.266 37 G C 0.756 175.612 174.900 -0.074 0.000 1.312 37 G CA 0.496 45.548 45.100 -0.080 0.000 0.922 37 G HN 1.947 nan 8.290 nan 0.000 0.480 38 A N -0.549 122.239 122.820 -0.053 0.000 2.024 38 A HA 0.346 4.666 4.320 0.000 0.000 0.220 38 A C 2.501 180.056 177.584 -0.048 0.000 1.164 38 A CA 2.940 54.950 52.037 -0.045 0.000 0.643 38 A CB -0.678 18.304 19.000 -0.031 0.000 0.806 38 A HN 2.092 nan 8.150 nan 0.000 0.451 39 A N -1.729 121.056 122.820 -0.058 0.000 2.218 39 A HA 0.491 4.811 4.320 0.000 0.000 0.209 39 A C 1.305 178.842 177.584 -0.079 0.000 1.168 39 A CA 1.212 53.214 52.037 -0.059 0.000 0.804 39 A CB -0.764 18.202 19.000 -0.056 0.000 0.834 39 A HN 2.065 nan 8.150 nan 0.000 0.482 40 G N -1.038 107.703 108.800 -0.099 0.000 2.525 40 G HA2 0.024 3.984 3.960 0.000 0.000 0.685 40 G HA3 0.024 3.984 3.960 0.000 0.000 0.685 40 G C -0.468 174.328 174.900 -0.173 0.000 1.290 40 G CA -0.358 44.671 45.100 -0.118 0.000 0.915 40 G HN 0.664 nan 8.290 nan 0.000 0.548 41 R N 0.187 120.569 120.500 -0.197 0.000 2.294 41 R HA 0.723 5.063 4.340 0.000 0.000 0.319 41 R C 0.104 176.307 176.300 -0.161 0.000 0.984 41 R CA -0.662 55.266 56.100 -0.286 0.000 0.861 41 R CB 0.924 30.942 30.300 -0.470 0.000 1.104 41 R HN 0.807 nan 8.270 nan 0.000 0.451 42 R N 2.372 122.790 120.500 -0.136 0.000 2.698 42 R HA 0.537 4.877 4.340 0.000 0.000 0.275 42 R C -1.559 174.883 176.300 0.236 0.000 1.001 42 R CA -0.661 55.482 56.100 0.071 0.000 0.896 42 R CB 2.216 32.433 30.300 -0.138 0.000 1.218 42 R HN 0.790 nan 8.270 nan 0.000 0.462 43 G N 3.032 112.072 108.800 0.400 0.000 2.612 43 G HA2 0.661 4.621 3.960 0.000 0.000 0.298 43 G HA3 0.661 4.621 3.960 0.000 0.000 0.298 43 G C -1.516 173.559 174.900 0.291 0.000 1.336 43 G CA -0.866 44.326 45.100 0.154 0.000 0.953 43 G HN 0.648 nan 8.290 nan 0.000 0.482 44 L N -1.719 119.598 121.223 0.156 0.000 2.506 44 L HA 0.779 5.119 4.340 0.000 0.000 0.257 44 L C -0.505 176.403 176.870 0.063 0.000 0.964 44 L CA -0.961 53.977 54.840 0.163 0.000 0.836 44 L CB 1.803 43.925 42.059 0.105 0.000 1.384 44 L HN 0.407 nan 8.230 nan 0.000 0.410 45 T N 3.334 117.949 114.554 0.103 0.000 2.870 45 T HA 0.593 4.943 4.350 0.000 0.000 0.300 45 T C -0.464 174.238 174.700 0.004 0.000 0.989 45 T CA 0.148 62.291 62.100 0.071 0.000 1.139 45 T CB 0.748 69.687 68.868 0.118 0.000 0.920 45 T HN 0.605 nan 8.240 nan 0.000 0.537 46 L N 3.058 124.276 121.223 -0.008 0.000 2.513 46 L HA 0.514 4.854 4.340 0.000 0.000 0.261 46 L C 0.773 177.619 176.870 -0.039 0.000 0.945 46 L CA -0.371 54.440 54.840 -0.049 0.000 0.848 46 L CB 2.046 44.055 42.059 -0.084 0.000 1.334 46 L HN 0.767 nan 8.230 nan 0.000 0.407 47 T N -0.161 114.354 114.554 -0.065 0.000 2.959 47 T HA 0.326 4.676 4.350 0.000 0.000 0.254 47 T C 0.703 175.353 174.700 -0.084 0.000 1.003 47 T CA 0.496 62.564 62.100 -0.053 0.000 0.950 47 T CB 0.411 69.251 68.868 -0.047 0.000 1.090 47 T HN 0.578 nan 8.240 nan 0.000 0.503 48 A N 1.553 124.306 122.820 -0.113 0.000 2.990 48 A HA 0.798 5.118 4.320 0.000 0.000 0.282 48 A C 0.470 177.957 177.584 -0.161 0.000 1.688 48 A CA -0.233 51.712 52.037 -0.152 0.000 1.391 48 A CB -1.273 17.622 19.000 -0.174 0.000 1.112 48 A HN 0.906 nan 8.150 nan 0.000 0.588 49 A N 0.564 123.300 122.820 -0.141 0.000 2.587 49 A HA 0.804 5.124 4.320 0.000 0.000 0.293 49 A C -0.445 177.061 177.584 -0.130 0.000 1.087 49 A CA -0.015 51.931 52.037 -0.152 0.000 0.692 49 A CB 0.865 19.790 19.000 -0.125 0.000 1.291 49 A HN 2.060 nan 8.150 nan 0.000 0.407 50 C N -0.673 118.539 119.300 -0.148 0.000 3.312 50 C HA 0.840 5.300 4.460 0.000 0.000 0.332 50 C C 0.029 174.937 174.990 -0.136 0.000 1.340 50 C CA -0.336 58.609 59.018 -0.121 0.000 1.265 50 C CB 0.879 28.567 27.740 -0.086 0.000 1.563 50 C HN 1.576 nan 8.230 nan 0.000 0.471 51 S N 0.381 116.008 115.700 -0.122 0.000 2.528 51 S HA 0.438 4.908 4.470 0.000 0.000 0.277 51 S C 0.703 175.273 174.600 -0.050 0.000 1.297 51 S CA -0.143 57.992 58.200 -0.108 0.000 1.052 51 S CB 0.673 63.809 63.200 -0.106 0.000 0.917 51 S HN 0.920 nan 8.310 nan 0.000 0.492 52 V N 4.039 123.943 119.914 -0.016 0.000 2.492 52 V HA 0.214 4.334 4.120 0.000 0.000 0.241 52 V C 0.720 176.844 176.094 0.051 0.000 1.041 52 V CA 1.131 63.460 62.300 0.048 0.000 1.057 52 V CB -0.079 31.832 31.823 0.147 0.000 0.711 52 V HN 0.970 nan 8.190 nan 0.000 0.468 53 S N -0.403 115.321 115.700 0.041 0.000 2.565 53 S HA 0.320 4.790 4.470 0.000 0.000 0.269 53 S C -0.321 174.295 174.600 0.027 0.000 1.153 53 S CA -0.057 58.165 58.200 0.036 0.000 0.835 53 S CB 1.884 65.112 63.200 0.047 0.000 1.122 53 S HN 0.326 nan 8.310 nan 0.000 0.462 54 D N -0.042 120.373 120.400 0.025 0.000 2.360 54 D HA 0.144 4.785 4.640 0.000 0.000 0.210 54 D C 0.154 176.472 176.300 0.030 0.000 1.047 54 D CA 0.257 54.274 54.000 0.028 0.000 0.854 54 D CB -0.289 40.527 40.800 0.027 0.000 0.936 54 D HN 0.453 nan 8.370 nan 0.000 0.514 55 N N 1.226 119.943 118.700 0.029 0.000 2.640 55 N HA 0.257 4.997 4.740 0.000 0.000 0.262 55 N C -2.811 172.715 175.510 0.026 0.000 1.174 55 N CA -1.079 51.987 53.050 0.026 0.000 0.791 55 N CB 1.355 39.855 38.487 0.021 0.000 1.279 55 N HN -0.147 nan 8.380 nan 0.000 0.535 56 P HA 0.454 nan 4.420 nan 0.000 0.277 56 P C -2.850 174.473 177.300 0.039 0.000 1.240 56 P CA -1.419 61.699 63.100 0.031 0.000 0.798 56 P CB 0.173 31.890 31.700 0.028 0.000 0.979 57 P HA 0.101 nan 4.420 nan 0.000 0.258 57 P C -0.682 176.647 177.300 0.048 0.000 1.187 57 P CA 0.804 63.931 63.100 0.045 0.000 0.767 57 P CB 0.030 31.766 31.700 0.060 0.000 0.770 58 T N 4.430 119.012 114.554 0.047 0.000 2.971 58 T HA 0.635 4.985 4.350 0.000 0.000 0.304 58 T C -0.598 174.130 174.700 0.047 0.000 1.038 58 T CA -0.346 61.801 62.100 0.079 0.000 1.007 58 T CB 1.082 70.029 68.868 0.132 0.000 1.055 58 T HN 0.205 nan 8.240 nan 0.000 0.451 59 I N 3.384 123.985 120.570 0.052 0.000 2.828 59 I HA 0.740 4.910 4.170 0.000 0.000 0.302 59 I C -1.815 174.293 176.117 -0.016 0.000 1.101 59 I CA -1.405 59.885 61.300 -0.016 0.000 1.031 59 I CB 1.718 39.678 38.000 -0.067 0.000 1.231 59 I HN 0.619 nan 8.210 nan 0.000 0.427 60 L N 6.483 127.589 121.223 -0.196 0.000 2.333 60 L HA 0.818 5.158 4.340 0.000 0.000 0.269 60 L C -0.890 175.799 176.870 -0.303 0.000 1.010 60 L CA -0.576 54.032 54.840 -0.387 0.000 0.818 60 L CB 1.554 43.077 42.059 -0.894 0.000 1.306 60 L HN 0.556 nan 8.230 nan 0.000 0.430 61 I N -1.481 118.867 120.570 -0.370 0.000 2.828 61 I HA 0.787 4.957 4.170 0.000 0.000 0.302 61 I C -1.176 174.760 176.117 -0.302 0.000 1.101 61 I CA -0.676 60.404 61.300 -0.367 0.000 1.031 61 I CB 2.218 39.885 38.000 -0.556 0.000 1.231 61 I HN 0.660 nan 8.210 nan 0.000 0.427 62 C N 5.468 124.639 119.300 -0.214 0.000 2.301 62 C HA 0.678 5.138 4.460 0.000 0.000 0.323 62 C C -0.032 174.981 174.990 0.039 0.000 1.265 62 C CA -0.550 58.422 59.018 -0.077 0.000 1.503 62 C CB 0.357 28.021 27.740 -0.127 0.000 2.195 62 C HN 0.565 nan 8.230 nan 0.000 0.477 63 L N 3.383 124.642 121.223 0.060 0.000 2.313 63 L HA 0.405 4.745 4.340 0.000 0.000 0.283 63 L C 0.194 177.008 176.870 -0.093 0.000 1.013 63 L CA -0.338 54.493 54.840 -0.015 0.000 0.816 63 L CB 1.104 43.102 42.059 -0.101 0.000 1.236 63 L HN 0.658 nan 8.230 nan 0.000 0.419 64 Q N 2.495 122.130 119.800 -0.274 0.000 2.263 64 Q HA -0.035 4.305 4.340 0.000 0.000 0.289 64 Q C 0.497 176.383 176.000 -0.190 0.000 1.061 64 Q CA 0.362 55.870 55.803 -0.492 0.000 0.927 64 Q CB 1.130 29.764 28.738 -0.174 0.000 1.154 64 Q HN 0.480 nan 8.270 nan 0.000 0.378 65 K N 2.149 122.368 120.400 -0.302 0.000 2.217 65 K HA -0.100 4.220 4.320 0.000 0.000 0.202 65 K C 1.731 178.280 176.600 -0.085 0.000 1.051 65 K CA 0.681 56.841 56.287 -0.212 0.000 0.952 65 K CB 0.065 32.353 32.500 -0.353 0.000 0.736 65 K HN 0.601 nan 8.250 nan 0.000 0.453 66 I N 0.913 121.394 120.570 -0.148 0.000 2.454 66 I HA -0.218 3.952 4.170 0.000 0.000 0.254 66 I C -0.059 175.910 176.117 -0.245 0.000 1.156 66 I CA 1.083 62.264 61.300 -0.199 0.000 1.433 66 I CB 0.100 37.940 38.000 -0.266 0.000 1.082 66 I HN 0.175 nan 8.210 nan 0.000 0.432 67 H N 1.293 120.352 119.070 -0.018 0.000 2.872 67 H HA 0.118 4.674 4.556 0.000 0.000 0.273 67 H C 0.997 176.358 175.328 0.055 0.000 1.205 67 H CA -0.325 55.735 56.048 0.019 0.000 1.342 67 H CB 0.516 30.291 29.762 0.022 0.000 1.469 67 H HN 0.116 nan 8.280 nan 0.000 0.487 68 E N 2.393 122.665 120.200 0.119 0.000 2.209 68 E HA -0.170 4.180 4.350 0.000 0.000 0.196 68 E C 1.214 177.887 176.600 0.122 0.000 0.993 68 E CA 0.697 57.163 56.400 0.109 0.000 0.819 68 E CB 0.283 30.023 29.700 0.066 0.000 0.745 68 E HN 0.693 nan 8.360 nan 0.000 0.477 69 E N 0.734 121.016 120.200 0.136 0.000 2.333 69 E HA -0.126 4.224 4.350 0.000 0.000 0.198 69 E C 1.363 178.065 176.600 0.169 0.000 1.007 69 E CA 0.298 56.772 56.400 0.123 0.000 0.845 69 E CB -0.221 29.548 29.700 0.115 0.000 0.766 69 E HN 0.231 nan 8.360 nan 0.000 0.507 70 N N 0.835 119.669 118.700 0.223 0.000 2.520 70 N HA -0.084 4.656 4.740 0.000 0.000 0.185 70 N C 1.464 177.123 175.510 0.249 0.000 1.068 70 N CA 0.327 53.566 53.050 0.315 0.000 0.911 70 N CB -0.059 38.565 38.487 0.228 0.000 0.961 70 N HN 0.109 nan 8.380 nan 0.000 0.446 71 R N 0.803 121.374 120.500 0.118 0.000 2.152 71 R HA 0.019 4.359 4.340 0.000 0.000 0.232 71 R C 2.025 178.353 176.300 0.046 0.000 1.117 71 R CA 0.315 56.430 56.100 0.025 0.000 0.981 71 R CB -0.643 29.669 30.300 0.021 0.000 0.870 71 R HN 0.376 nan 8.270 nan 0.000 0.451 72 I N 0.173 120.769 120.570 0.045 0.000 2.248 72 I HA -0.304 3.866 4.170 0.000 0.000 0.248 72 I C 1.878 177.945 176.117 -0.083 0.000 1.107 72 I CA 1.492 62.756 61.300 -0.058 0.000 1.373 72 I CB -0.396 37.515 38.000 -0.149 0.000 1.055 72 I HN -0.013 nan 8.210 nan 0.000 0.418 73 F N 0.708 120.660 119.950 0.003 0.000 2.134 73 F HA -0.214 4.313 4.527 0.000 0.000 0.299 73 F C 2.355 178.178 175.800 0.037 0.000 1.097 73 F CA 1.533 59.552 58.000 0.032 0.000 1.264 73 F CB -0.532 38.466 39.000 -0.003 0.000 1.001 73 F HN -0.050 nan 8.300 nan 0.000 0.479 74 I N -0.139 120.533 120.570 0.171 0.000 2.202 74 I HA -0.244 3.926 4.170 0.000 0.000 0.242 74 I C 2.200 178.353 176.117 0.061 0.000 1.091 74 I CA 1.438 62.787 61.300 0.082 0.000 1.368 74 I CB -0.544 37.442 38.000 -0.023 0.000 1.058 74 I HN 0.166 nan 8.210 nan 0.000 0.410 75 E N 0.830 121.050 120.200 0.032 0.000 2.077 75 E HA -0.204 4.147 4.350 0.000 0.000 0.193 75 E C 1.816 178.424 176.600 0.013 0.000 0.989 75 E CA 1.171 57.579 56.400 0.013 0.000 0.800 75 E CB -0.194 29.503 29.700 -0.005 0.000 0.746 75 E HN 0.446 nan 8.360 nan 0.000 0.452 76 N N -0.203 118.501 118.700 0.008 0.000 2.331 76 N HA -0.066 4.674 4.740 0.000 0.000 0.180 76 N C 1.254 176.786 175.510 0.037 0.000 1.019 76 N CA 1.197 54.247 53.050 0.000 0.000 0.881 76 N CB 0.075 38.539 38.487 -0.039 0.000 0.972 76 N HN 0.329 nan 8.380 nan 0.000 0.435 77 G N 0.037 108.887 108.800 0.084 0.000 2.168 77 G HA2 -0.252 3.708 3.960 0.000 0.000 0.257 77 G HA3 -0.252 3.708 3.960 0.000 0.000 0.257 77 G C 0.063 175.029 174.900 0.111 0.000 0.997 77 G CA 0.953 46.116 45.100 0.106 0.000 0.708 77 G HN 0.527 nan 8.290 nan 0.000 0.520 78 V N -2.574 117.420 119.914 0.135 0.000 3.049 78 V HA 0.987 5.107 4.120 0.000 0.000 0.309 78 V C -0.515 175.733 176.094 0.256 0.000 1.148 78 V CA -1.028 61.322 62.300 0.083 0.000 0.990 78 V CB 2.047 33.876 31.823 0.010 0.000 1.039 78 V HN 1.513 nan 8.190 nan 0.000 0.430 79 F N 0.665 120.702 119.950 0.144 0.000 2.678 79 F HA 1.014 5.541 4.527 0.000 0.000 0.308 79 F C -0.543 175.354 175.800 0.161 0.000 1.118 79 F CA -0.792 57.334 58.000 0.210 0.000 0.959 79 F CB 1.137 40.334 39.000 0.328 0.000 1.305 79 F HN 0.980 nan 8.300 nan 0.000 0.443 80 A N 2.800 125.850 122.820 0.384 0.000 2.355 80 A HA 0.829 5.149 4.320 0.000 0.000 0.317 80 A C -1.169 176.647 177.584 0.387 0.000 1.094 80 A CA -0.808 51.400 52.037 0.285 0.000 0.764 80 A CB 0.925 20.042 19.000 0.195 0.000 1.230 80 A HN 0.778 nan 8.150 nan 0.000 0.448 81 I N 2.995 123.799 120.570 0.390 0.000 2.312 81 I HA 0.224 4.394 4.170 0.000 0.000 0.290 81 I C -0.443 175.864 176.117 0.317 0.000 1.008 81 I CA -0.437 61.076 61.300 0.355 0.000 1.226 81 I CB 1.160 39.385 38.000 0.375 0.000 1.371 81 I HN 0.557 nan 8.210 nan 0.000 0.468 82 N N 5.181 124.014 118.700 0.221 0.000 2.469 82 N HA 0.253 4.993 4.740 0.000 0.000 0.253 82 N C -0.698 174.890 175.510 0.129 0.000 0.970 82 N CA -0.420 52.719 53.050 0.149 0.000 0.940 82 N CB 1.920 40.478 38.487 0.118 0.000 1.128 82 N HN 0.464 nan 8.380 nan 0.000 0.503 83 T N 3.021 117.667 114.554 0.152 0.000 2.761 83 T HA 0.256 4.606 4.350 0.000 0.000 0.296 83 T C 0.922 175.701 174.700 0.132 0.000 0.934 83 T CA -0.304 61.895 62.100 0.165 0.000 1.091 83 T CB 0.529 69.528 68.868 0.219 0.000 0.896 83 T HN 0.150 nan 8.240 nan 0.000 0.515 84 L N 2.715 124.027 121.223 0.149 0.000 2.371 84 L HA 0.637 4.977 4.340 0.000 0.000 0.272 84 L C 0.755 177.792 176.870 0.277 0.000 1.124 84 L CA -0.746 54.227 54.840 0.221 0.000 0.816 84 L CB 0.690 42.870 42.059 0.203 0.000 1.129 84 L HN 0.675 nan 8.230 nan 0.000 0.448 85 A N 1.571 124.640 122.820 0.416 0.000 2.373 85 A HA 0.649 4.969 4.320 0.000 0.000 0.291 85 A C 1.142 178.722 177.584 -0.006 0.000 1.171 85 A CA 0.116 52.235 52.037 0.136 0.000 0.922 85 A CB 0.529 19.559 19.000 0.049 0.000 1.400 85 A HN 0.835 nan 8.150 nan 0.000 0.474 86 G N 0.033 108.802 108.800 -0.051 0.000 2.556 86 G HA2 -0.188 3.772 3.960 0.000 0.000 0.220 86 G HA3 -0.188 3.772 3.960 0.000 0.000 0.220 86 G C -0.845 173.968 174.900 -0.145 0.000 1.156 86 G CA 1.759 46.818 45.100 -0.068 0.000 0.766 86 G HN 0.592 nan 8.290 nan 0.000 0.583 87 P HA 0.119 nan 4.420 nan 0.000 0.249 87 P C 0.139 177.278 177.300 -0.269 0.000 1.241 87 P CA 0.628 63.542 63.100 -0.310 0.000 0.781 87 P CB -0.095 31.384 31.700 -0.369 0.000 1.088 88 H N -1.723 117.332 119.070 -0.026 0.000 2.505 88 H HA 0.154 4.710 4.556 0.000 0.000 0.289 88 H C 1.832 177.132 175.328 -0.047 0.000 1.052 88 H CA -0.235 55.796 56.048 -0.028 0.000 1.156 88 H CB 0.370 30.125 29.762 -0.012 0.000 1.507 88 H HN -0.036 nan 8.280 nan 0.000 0.548 89 Q N 1.445 121.241 119.800 -0.006 0.000 2.061 89 Q HA -0.231 4.109 4.340 0.000 0.000 0.204 89 Q C 2.313 178.248 176.000 -0.108 0.000 0.984 89 Q CA 1.782 57.504 55.803 -0.136 0.000 0.846 89 Q CB 0.062 28.702 28.738 -0.162 0.000 0.902 89 Q HN 0.571 nan 8.270 nan 0.000 0.421 90 Q N -0.616 119.162 119.800 -0.038 0.000 2.096 90 Q HA -0.186 4.154 4.340 0.000 0.000 0.204 90 Q C 2.023 178.036 176.000 0.022 0.000 0.982 90 Q CA 1.624 57.417 55.803 -0.016 0.000 0.850 90 Q CB -0.177 28.562 28.738 0.002 0.000 0.901 90 Q HN 0.512 nan 8.270 nan 0.000 0.422 91 L N -0.038 121.235 121.223 0.084 0.000 2.056 91 L HA -0.155 4.185 4.340 0.000 0.000 0.207 91 L C 2.595 179.592 176.870 0.213 0.000 1.078 91 L CA 0.945 55.894 54.840 0.181 0.000 0.749 91 L CB -0.609 41.553 42.059 0.173 0.000 0.901 91 L HN 0.325 nan 8.230 nan 0.000 0.433 92 A N -0.045 122.842 122.820 0.112 0.000 1.908 92 A HA -0.258 4.062 4.320 0.000 0.000 0.218 92 A C 1.892 179.526 177.584 0.083 0.000 1.181 92 A CA 2.148 54.250 52.037 0.110 0.000 0.627 92 A CB -0.551 18.465 19.000 0.025 0.000 0.818 92 A HN 0.377 nan 8.150 nan 0.000 0.445 93 D N 0.010 120.400 120.400 -0.017 0.000 2.097 93 D HA -0.039 4.601 4.640 0.000 0.000 0.195 93 D C 2.296 178.585 176.300 -0.018 0.000 0.989 93 D CA 1.559 55.550 54.000 -0.016 0.000 0.827 93 D CB -0.586 40.181 40.800 -0.056 0.000 0.966 93 D HN 0.415 nan 8.370 nan 0.000 0.456 94 A N 0.374 123.165 122.820 -0.048 0.000 1.883 94 A HA -0.181 4.139 4.320 0.000 0.000 0.217 94 A C 1.870 179.282 177.584 -0.286 0.000 1.186 94 A CA 1.183 53.102 52.037 -0.196 0.000 0.624 94 A CB -0.998 17.834 19.000 -0.280 0.000 0.822 94 A HN 0.200 nan 8.150 nan 0.000 0.444 95 F N 0.439 120.360 119.950 -0.049 0.000 2.811 95 F HA 0.043 4.570 4.527 0.000 0.000 0.301 95 F C 2.325 178.098 175.800 -0.045 0.000 1.151 95 F CA 0.903 58.864 58.000 -0.066 0.000 1.412 95 F CB 0.172 39.127 39.000 -0.075 0.000 1.113 95 F HN 0.317 nan 8.300 nan 0.000 0.579 96 S N -1.314 114.438 115.700 0.086 0.000 2.556 96 S HA 0.359 4.829 4.470 0.000 0.000 0.216 96 S C 1.739 176.333 174.600 -0.009 0.000 0.970 96 S CA 0.389 58.612 58.200 0.039 0.000 0.912 96 S CB 0.106 63.343 63.200 0.062 0.000 0.790 96 S HN 0.456 nan 8.310 nan 0.000 0.504 97 G N 2.031 110.809 108.800 -0.036 0.000 2.159 97 G HA2 -0.336 3.624 3.960 0.000 0.000 0.256 97 G HA3 -0.336 3.624 3.960 0.000 0.000 0.256 97 G C 0.790 175.675 174.900 -0.024 0.000 0.977 97 G CA 0.377 45.450 45.100 -0.045 0.000 0.652 97 G HN 0.557 nan 8.290 nan 0.000 0.531 98 R N 0.747 121.239 120.500 -0.013 0.000 2.120 98 R HA 0.045 4.385 4.340 0.000 0.000 0.234 98 R C 2.299 178.593 176.300 -0.010 0.000 1.123 98 R CA 1.869 57.971 56.100 0.004 0.000 0.975 98 R CB -0.265 30.047 30.300 0.020 0.000 0.866 98 R HN 0.964 nan 8.270 nan 0.000 0.446 99 I N -3.115 117.435 120.570 -0.033 0.000 3.856 99 I HA 0.435 4.605 4.170 0.000 0.000 0.330 99 I C 0.603 176.694 176.117 -0.044 0.000 1.546 99 I CA -0.019 61.260 61.300 -0.035 0.000 1.132 99 I CB 0.899 38.874 38.000 -0.042 0.000 1.157 99 I HN 0.258 nan 8.210 nan 0.000 0.440 100 G N 2.510 111.284 108.800 -0.043 0.000 2.550 100 G HA2 -0.262 3.698 3.960 0.000 0.000 0.277 100 G HA3 -0.262 3.698 3.960 0.000 0.000 0.277 100 G C -0.000 174.858 174.900 -0.069 0.000 1.190 100 G CA 0.077 45.151 45.100 -0.042 0.000 0.971 100 G HN 0.751 nan 8.290 nan 0.000 0.559 101 L N -1.571 119.619 121.223 -0.056 0.000 0.585 101 L HA -0.126 4.214 4.340 0.000 0.000 0.356 101 L C 1.156 177.986 176.870 -0.067 0.000 1.004 101 L CA 0.441 55.242 54.840 -0.065 0.000 1.223 101 L CB -1.304 40.698 42.059 -0.095 0.000 0.012 101 L HN 1.918 nan 8.230 nan 0.000 0.091 102 T N -1.373 113.155 114.554 -0.044 0.000 2.813 102 T HA 0.198 4.548 4.350 0.000 0.000 0.297 102 T C 0.846 175.524 174.700 -0.037 0.000 1.036 102 T CA -0.286 61.799 62.100 -0.025 0.000 1.044 102 T CB 1.302 70.169 68.868 -0.002 0.000 0.993 102 T HN 0.599 nan 8.240 nan 0.000 0.535 103 Q N 0.631 120.438 119.800 0.012 0.000 2.077 103 Q HA -0.159 4.181 4.340 0.000 0.000 0.206 103 Q C 1.940 178.056 176.000 0.194 0.000 0.989 103 Q CA 1.991 57.847 55.803 0.088 0.000 0.853 103 Q CB -0.547 28.293 28.738 0.171 0.000 0.907 103 Q HN 0.736 nan 8.270 nan 0.000 0.418 104 D N 0.677 121.159 120.400 0.136 0.000 2.123 104 D HA -0.157 4.483 4.640 0.000 0.000 0.196 104 D C 1.794 178.170 176.300 0.126 0.000 0.992 104 D CA 1.075 55.157 54.000 0.137 0.000 0.833 104 D CB -0.097 40.736 40.800 0.055 0.000 0.954 104 D HN 0.393 nan 8.370 nan 0.000 0.455 105 E N 0.142 120.370 120.200 0.046 0.000 2.153 105 E HA -0.110 4.240 4.350 0.000 0.000 0.194 105 E C 2.234 178.817 176.600 -0.029 0.000 0.988 105 E CA 0.557 56.966 56.400 0.014 0.000 0.811 105 E CB 0.105 29.794 29.700 -0.018 0.000 0.746 105 E HN 0.225 nan 8.360 nan 0.000 0.466 106 R N -0.186 120.221 120.500 -0.154 0.000 2.066 106 R HA -0.093 4.247 4.340 0.000 0.000 0.232 106 R C 2.070 178.259 176.300 -0.185 0.000 1.131 106 R CA 1.191 57.015 56.100 -0.460 0.000 0.955 106 R CB -0.296 29.316 30.300 -1.146 0.000 0.851 106 R HN 0.136 nan 8.270 nan 0.000 0.432 107 F N 1.475 121.500 119.950 0.126 0.000 2.216 107 F HA -0.130 4.397 4.527 0.000 0.000 0.300 107 F C 2.042 178.075 175.800 0.388 0.000 1.085 107 F CA 1.266 59.460 58.000 0.323 0.000 1.326 107 F CB -0.160 38.819 39.000 -0.034 0.000 1.027 107 F HN 0.057 nan 8.300 nan 0.000 0.497 108 E N 0.102 120.514 120.200 0.354 0.000 2.333 108 E HA -0.177 4.173 4.350 0.000 0.000 0.198 108 E C 2.007 178.744 176.600 0.229 0.000 1.007 108 E CA 0.598 57.150 56.400 0.255 0.000 0.845 108 E CB -0.275 29.511 29.700 0.143 0.000 0.766 108 E HN 0.453 nan 8.360 nan 0.000 0.507 109 L N -0.081 121.283 121.223 0.234 0.000 2.478 109 L HA 0.057 4.397 4.340 0.000 0.000 0.223 109 L C 0.852 177.817 176.870 0.157 0.000 1.140 109 L CA -0.072 54.864 54.840 0.160 0.000 0.842 109 L CB -0.013 42.111 42.059 0.108 0.000 0.953 109 L HN 0.026 nan 8.230 nan 0.000 0.452 110 A N -0.728 122.228 122.820 0.228 0.000 2.583 110 A HA 0.811 5.131 4.320 0.000 0.000 0.289 110 A C -1.202 176.370 177.584 -0.020 0.000 1.151 110 A CA -0.264 51.777 52.037 0.007 0.000 0.695 110 A CB 0.914 19.773 19.000 -0.236 0.000 1.290 110 A HN -0.050 nan 8.150 nan 0.000 0.419 111 A N -0.353 122.354 122.820 -0.188 0.000 2.301 111 A HA 0.635 4.955 4.320 0.000 0.000 0.298 111 A C -1.121 176.288 177.584 -0.290 0.000 1.185 111 A CA -0.133 51.847 52.037 -0.095 0.000 0.830 111 A CB -0.234 18.735 19.000 -0.052 0.000 1.112 111 A HN 0.730 nan 8.150 nan 0.000 0.508 112 W N 0.678 122.026 121.300 0.080 0.000 2.719 112 W HA 0.597 5.257 4.660 -0.000 0.000 0.352 112 W C 0.478 177.022 176.519 0.041 0.000 1.085 112 W CA -0.365 57.025 57.345 0.074 0.000 1.187 112 W CB 1.324 30.855 29.460 0.118 0.000 1.417 112 W HN 0.862 nan 8.180 nan 0.000 0.557 113 E N 0.821 121.183 120.200 0.270 0.000 2.431 113 E HA 0.791 5.141 4.350 0.000 0.000 0.240 113 E C -0.913 175.773 176.600 0.143 0.000 0.867 113 E CA -0.972 55.522 56.400 0.157 0.000 0.888 113 E CB 1.993 31.752 29.700 0.097 0.000 1.739 113 E HN 0.490 nan 8.360 nan 0.000 0.413 114 I N -1.984 118.637 120.570 0.086 0.000 3.042 114 I HA 0.456 4.626 4.170 0.000 0.000 0.310 114 I C -0.522 175.621 176.117 0.043 0.000 1.117 114 I CA -1.097 60.240 61.300 0.062 0.000 1.003 114 I CB 1.943 39.962 38.000 0.032 0.000 1.228 114 I HN 0.529 nan 8.210 nan 0.000 0.443 115 L N 1.850 123.091 121.223 0.030 0.000 3.277 115 L HA 0.533 4.873 4.340 0.000 0.000 0.178 115 L C 1.971 178.843 176.870 0.004 0.000 1.384 115 L CA 0.894 55.741 54.840 0.012 0.000 1.254 115 L CB -0.442 41.619 42.059 0.003 0.000 1.593 115 L HN 0.855 nan 8.230 nan 0.000 0.748 116 A N -0.815 122.004 122.820 -0.002 0.000 2.013 116 A HA 0.028 4.348 4.320 0.000 0.000 0.204 116 A C 2.004 179.581 177.584 -0.011 0.000 1.262 116 A CA 1.031 53.063 52.037 -0.008 0.000 0.800 116 A CB -0.472 18.521 19.000 -0.012 0.000 0.909 116 A HN 0.492 nan 8.150 nan 0.000 0.472 117 T N -4.975 109.570 114.554 -0.014 0.000 3.051 117 T HA 0.408 4.758 4.350 0.000 0.000 0.255 117 T C 1.504 176.192 174.700 -0.020 0.000 1.085 117 T CA 1.310 63.398 62.100 -0.020 0.000 1.109 117 T CB 0.426 69.276 68.868 -0.029 0.000 0.921 117 T HN 1.662 nan 8.240 nan 0.000 0.488 118 G N 1.408 110.199 108.800 -0.015 0.000 2.213 118 G HA2 -0.029 3.931 3.960 0.000 0.000 0.226 118 G HA3 -0.029 3.931 3.960 0.000 0.000 0.226 118 G C 0.385 175.261 174.900 -0.039 0.000 0.992 118 G CA -0.123 44.960 45.100 -0.027 0.000 0.632 118 G HN 1.203 nan 8.290 nan 0.000 0.511 119 A N 1.456 124.265 122.820 -0.020 0.000 2.520 119 A HA 0.572 4.892 4.320 0.000 0.000 0.245 119 A C -1.591 176.003 177.584 0.017 0.000 1.072 119 A CA -0.239 51.792 52.037 -0.011 0.000 0.761 119 A CB -0.041 18.990 19.000 0.052 0.000 1.004 119 A HN 0.196 nan 8.150 nan 0.000 0.499 120 P HA 0.190 nan 4.420 nan 0.000 0.263 120 P C -0.752 176.745 177.300 0.329 0.000 1.195 120 P CA 0.216 63.355 63.100 0.065 0.000 0.762 120 P CB 0.608 32.137 31.700 -0.284 0.000 0.799 121 V N 5.510 125.663 119.914 0.397 0.000 2.417 121 V HA 0.207 4.327 4.120 0.000 0.000 0.291 121 V C 0.197 176.492 176.094 0.334 0.000 1.024 121 V CA -0.836 61.662 62.300 0.330 0.000 0.861 121 V CB 1.607 33.526 31.823 0.160 0.000 0.985 121 V HN 0.368 nan 8.190 nan 0.000 0.436 122 L N 6.316 127.615 121.223 0.127 0.000 2.361 122 L HA 0.321 4.661 4.340 0.000 0.000 0.278 122 L C 0.489 177.233 176.870 -0.210 0.000 1.113 122 L CA 0.300 54.917 54.840 -0.371 0.000 0.849 122 L CB 0.206 41.910 42.059 -0.591 0.000 1.155 122 L HN 0.535 nan 8.230 nan 0.000 0.452 123 K N 4.734 124.986 120.400 -0.246 0.000 2.416 123 K HA 0.370 4.690 4.320 0.000 0.000 0.283 123 K C 0.977 177.474 176.600 -0.171 0.000 1.037 123 K CA 0.656 56.849 56.287 -0.157 0.000 0.995 123 K CB 0.289 32.705 32.500 -0.141 0.000 0.938 123 K HN 0.968 nan 8.250 nan 0.000 0.475 124 G N 1.519 110.196 108.800 -0.204 0.000 2.157 124 G HA2 -0.298 3.662 3.960 0.000 0.000 0.248 124 G HA3 -0.298 3.662 3.960 0.000 0.000 0.248 124 G C 0.257 175.227 174.900 0.116 0.000 0.979 124 G CA 0.014 45.035 45.100 -0.131 0.000 0.650 124 G HN 0.839 nan 8.290 nan 0.000 0.529 125 A N -0.114 122.770 122.820 0.106 0.000 2.483 125 A HA 0.613 4.933 4.320 0.000 0.000 0.238 125 A C 1.581 179.285 177.584 0.199 0.000 1.070 125 A CA 0.623 52.734 52.037 0.124 0.000 0.770 125 A CB 0.293 19.302 19.000 0.015 0.000 1.008 125 A HN 0.990 nan 8.150 nan 0.000 0.497 126 L N 1.158 122.475 121.223 0.157 0.000 2.079 126 L HA 0.134 4.474 4.340 0.000 0.000 0.210 126 L C 1.158 178.050 176.870 0.037 0.000 1.081 126 L CA 2.461 57.371 54.840 0.117 0.000 0.752 126 L CB -1.030 41.101 42.059 0.120 0.000 0.896 126 L HN 1.006 nan 8.230 nan 0.000 0.433 127 A N -2.449 120.365 122.820 -0.010 0.000 2.605 127 A HA 0.792 5.112 4.320 0.000 0.000 0.294 127 A C -1.473 175.940 177.584 -0.284 0.000 1.062 127 A CA -0.057 51.848 52.037 -0.220 0.000 0.682 127 A CB 0.822 19.695 19.000 -0.212 0.000 1.278 127 A HN 0.260 nan 8.150 nan 0.000 0.410 128 A N 0.542 123.036 122.820 -0.543 0.000 2.398 128 A HA 0.826 5.146 4.320 0.000 0.000 0.301 128 A C -1.551 175.677 177.584 -0.594 0.000 1.041 128 A CA -0.390 51.436 52.037 -0.351 0.000 0.711 128 A CB 0.680 19.614 19.000 -0.112 0.000 1.240 128 A HN 1.100 nan 8.150 nan 0.000 0.420 129 F N 1.545 121.525 119.950 0.050 0.000 2.445 129 F HA 0.389 4.916 4.527 0.000 0.000 0.348 129 F C -0.078 175.724 175.800 0.004 0.000 1.125 129 F CA -0.558 57.458 58.000 0.027 0.000 0.983 129 F CB 1.897 40.922 39.000 0.041 0.000 1.198 129 F HN 0.541 nan 8.300 nan 0.000 0.436 130 D N 3.010 123.461 120.400 0.085 0.000 2.232 130 D HA 0.525 5.165 4.640 0.000 0.000 0.242 130 D C -1.145 175.102 176.300 -0.088 0.000 1.093 130 D CA 0.021 54.022 54.000 0.001 0.000 0.845 130 D CB 1.038 41.838 40.800 -0.001 0.000 1.124 130 D HN 0.496 nan 8.370 nan 0.000 0.467 131 C N 3.532 122.669 119.300 -0.270 0.000 2.712 131 C HA 0.599 5.059 4.460 0.000 0.000 0.308 131 C C -0.033 174.721 174.990 -0.394 0.000 1.201 131 C CA -0.952 57.806 59.018 -0.433 0.000 1.554 131 C CB 1.607 28.783 27.740 -0.940 0.000 2.117 131 C HN 0.532 nan 8.230 nan 0.000 0.480 132 R N 1.143 121.507 120.500 -0.228 0.000 2.393 132 R HA 0.585 4.926 4.340 0.000 0.000 0.310 132 R C -0.964 175.305 176.300 -0.052 0.000 0.968 132 R CA -0.531 55.501 56.100 -0.113 0.000 0.867 132 R CB 1.390 31.664 30.300 -0.044 0.000 1.124 132 R HN 0.554 nan 8.270 nan 0.000 0.450 133 V N 4.020 123.967 119.914 0.054 0.000 2.529 133 V HA -0.041 4.079 4.120 0.000 0.000 0.292 133 V C 1.277 177.453 176.094 0.137 0.000 1.028 133 V CA 0.359 62.770 62.300 0.186 0.000 1.074 133 V CB 1.163 33.134 31.823 0.247 0.000 0.958 133 V HN 0.781 nan 8.190 nan 0.000 0.481 134 V N 1.360 121.377 119.914 0.170 0.000 3.604 134 V HA 0.472 4.593 4.120 0.000 0.000 0.277 134 V C 0.501 176.657 176.094 0.102 0.000 1.399 134 V CA 0.534 62.902 62.300 0.114 0.000 1.034 134 V CB 0.769 32.646 31.823 0.090 0.000 0.824 134 V HN 0.699 nan 8.190 nan 0.000 0.439 135 S N -0.350 115.459 115.700 0.181 0.000 2.543 135 S HA 0.734 5.204 4.470 0.000 0.000 0.271 135 S C -1.370 173.379 174.600 0.247 0.000 1.148 135 S CA -0.303 57.985 58.200 0.146 0.000 0.914 135 S CB 2.094 65.281 63.200 -0.022 0.000 1.096 135 S HN 0.318 nan 8.310 nan 0.000 0.471 136 V N 5.105 125.125 119.914 0.177 0.000 2.407 136 V HA 0.553 4.673 4.120 0.000 0.000 0.291 136 V C -0.540 175.664 176.094 0.184 0.000 1.018 136 V CA -0.525 61.884 62.300 0.182 0.000 0.842 136 V CB 1.408 33.300 31.823 0.115 0.000 0.996 136 V HN 0.873 nan 8.190 nan 0.000 0.426 137 Q N 2.170 122.122 119.800 0.254 0.000 2.375 137 Q HA 0.477 4.817 4.340 0.000 0.000 0.271 137 Q C -1.328 174.806 176.000 0.223 0.000 1.074 137 Q CA -0.863 55.080 55.803 0.232 0.000 0.808 137 Q CB 2.983 31.950 28.738 0.382 0.000 1.327 137 Q HN 0.696 nan 8.270 nan 0.000 0.441 138 D N 1.126 121.544 120.400 0.031 0.000 2.317 138 D HA 0.202 4.842 4.640 0.000 0.000 0.234 138 D C -1.242 174.917 176.300 -0.235 0.000 1.112 138 D CA -0.259 53.728 54.000 -0.022 0.000 0.840 138 D CB 0.451 41.236 40.800 -0.026 0.000 1.078 138 D HN 0.459 nan 8.370 nan 0.000 0.486 139 H N 2.714 121.795 119.070 0.018 0.000 2.541 139 H HA 0.305 4.861 4.556 -0.000 0.000 0.246 139 H C 0.814 176.142 175.328 -0.000 0.000 1.341 139 H CA -0.264 55.791 56.048 0.011 0.000 1.469 139 H CB 0.676 30.449 29.762 0.018 0.000 1.472 139 H HN 0.384 nan 8.280 nan 0.000 0.503 140 S N 0.350 116.072 115.700 0.037 0.000 4.159 140 S HA -0.354 4.116 4.470 0.000 0.000 0.538 140 S C 1.989 176.594 174.600 0.008 0.000 1.856 140 S CA 2.377 60.588 58.200 0.018 0.000 4.240 140 S CB -1.258 61.959 63.200 0.029 0.000 0.335 140 S HN 0.770 nan 8.310 nan 0.000 0.455 141 T N -0.377 114.221 114.554 0.075 0.000 3.081 141 T HA 0.384 4.734 4.350 0.000 0.000 0.250 141 T C 0.209 174.882 174.700 -0.044 0.000 1.100 141 T CA 0.891 63.023 62.100 0.054 0.000 1.038 141 T CB -0.141 68.820 68.868 0.156 0.000 0.962 141 T HN 0.621 nan 8.240 nan 0.000 0.516 142 H N 0.415 119.423 119.070 -0.103 0.000 2.768 142 H HA 0.493 5.049 4.556 0.000 0.000 0.371 142 H C -0.613 174.630 175.328 -0.142 0.000 1.151 142 H CA -0.936 55.041 56.048 -0.119 0.000 1.165 142 H CB 0.956 30.688 29.762 -0.050 0.000 1.722 142 H HN 0.199 nan 8.280 nan 0.000 0.543 143 H N 1.189 120.324 119.070 0.110 0.000 2.610 143 H HA 0.269 4.825 4.556 0.000 0.000 0.336 143 H C -0.377 175.003 175.328 0.087 0.000 1.087 143 H CA -0.283 55.823 56.048 0.097 0.000 1.405 143 H CB 1.099 30.884 29.762 0.039 0.000 1.460 143 H HN 0.173 nan 8.280 nan 0.000 0.538 144 V N 5.475 125.540 119.914 0.251 0.000 2.357 144 V HA 0.111 4.231 4.120 0.000 0.000 0.284 144 V C -0.163 176.007 176.094 0.126 0.000 1.018 144 V CA -0.667 61.692 62.300 0.099 0.000 0.841 144 V CB 1.210 33.073 31.823 0.066 0.000 0.991 144 V HN 0.380 nan 8.190 nan 0.000 0.437 145 L N 5.772 126.978 121.223 -0.029 0.000 2.296 145 L HA 0.564 4.904 4.340 0.000 0.000 0.286 145 L C -0.407 176.491 176.870 0.046 0.000 1.023 145 L CA 0.113 54.992 54.840 0.064 0.000 0.812 145 L CB 1.103 43.126 42.059 -0.059 0.000 1.223 145 L HN 0.406 nan 8.230 nan 0.000 0.421 146 F N 1.403 121.438 119.950 0.142 0.000 2.404 146 F HA 0.654 5.181 4.527 -0.000 0.000 0.345 146 F C 1.017 176.973 175.800 0.260 0.000 1.110 146 F CA -0.352 57.749 58.000 0.168 0.000 1.130 146 F CB 1.603 40.664 39.000 0.101 0.000 1.129 146 F HN 0.497 nan 8.300 nan 0.000 0.500 147 G N 2.302 111.353 108.800 0.419 0.000 2.513 147 G HA2 0.494 4.454 3.960 0.000 0.000 0.317 147 G HA3 0.494 4.454 3.960 0.000 0.000 0.317 147 G C -1.511 173.439 174.900 0.082 0.000 1.277 147 G CA -0.813 44.397 45.100 0.184 0.000 0.955 147 G HN 0.655 nan 8.290 nan 0.000 0.484 148 E N 0.838 121.052 120.200 0.023 0.000 2.259 148 E HA 0.398 4.748 4.350 0.000 0.000 0.281 148 E C -0.633 175.950 176.600 -0.028 0.000 1.027 148 E CA -0.730 55.680 56.400 0.017 0.000 0.838 148 E CB 1.857 31.570 29.700 0.023 0.000 1.066 148 E HN 0.098 nan 8.360 nan 0.000 0.401 149 V N 4.622 124.540 119.914 0.008 0.000 2.405 149 V HA 0.011 4.131 4.120 0.000 0.000 0.264 149 V C 0.998 177.103 176.094 0.017 0.000 1.048 149 V CA -0.157 62.158 62.300 0.024 0.000 0.966 149 V CB 0.674 32.560 31.823 0.104 0.000 1.015 149 V HN 0.773 nan 8.190 nan 0.000 0.477 150 V N 1.907 121.817 119.914 -0.007 0.000 3.605 150 V HA 0.661 4.781 4.120 0.000 0.000 0.284 150 V C 0.717 176.808 176.094 -0.005 0.000 1.386 150 V CA 0.655 62.951 62.300 -0.007 0.000 1.053 150 V CB 0.269 32.080 31.823 -0.021 0.000 0.857 150 V HN 0.792 nan 8.190 nan 0.000 0.436 151 G N 0.254 109.053 108.800 -0.002 0.000 2.706 151 G HA2 0.685 4.645 3.960 0.000 0.000 0.297 151 G HA3 0.685 4.645 3.960 0.000 0.000 0.297 151 G C -2.235 172.653 174.900 -0.021 0.000 1.403 151 G CA -0.664 44.430 45.100 -0.011 0.000 0.954 151 G HN 0.217 nan 8.290 nan 0.000 0.500 152 L N 1.168 122.357 121.223 -0.056 0.000 2.472 152 L HA 0.841 5.181 4.340 0.000 0.000 0.260 152 L C -0.115 176.654 176.870 -0.168 0.000 0.963 152 L CA -0.430 54.333 54.840 -0.128 0.000 0.829 152 L CB 2.374 44.384 42.059 -0.083 0.000 1.348 152 L HN 0.973 nan 8.230 nan 0.000 0.408 153 S N 1.512 117.050 115.700 -0.271 0.000 2.588 153 S HA 1.008 5.478 4.470 0.000 0.000 0.275 153 S C -1.013 173.346 174.600 -0.401 0.000 1.130 153 S CA -0.023 57.998 58.200 -0.298 0.000 0.855 153 S CB 1.888 64.950 63.200 -0.231 0.000 1.116 153 S HN 1.108 nan 8.310 nan 0.000 0.472 154 S N 0.405 115.815 115.700 -0.484 0.000 2.550 154 S HA 0.752 5.222 4.470 0.000 0.000 0.270 154 S C -1.642 172.600 174.600 -0.597 0.000 1.145 154 S CA -0.827 57.123 58.200 -0.417 0.000 0.852 154 S CB 0.947 64.014 63.200 -0.222 0.000 1.119 154 S HN 0.962 nan 8.310 nan 0.000 0.465 155 H N 0.075 119.125 119.070 -0.032 0.000 2.851 155 H HA 0.702 5.258 4.556 0.000 0.000 0.372 155 H C -0.249 175.077 175.328 -0.004 0.000 1.158 155 H CA -0.565 55.473 56.048 -0.016 0.000 1.159 155 H CB 1.933 31.687 29.762 -0.013 0.000 1.757 155 H HN 0.991 nan 8.280 nan 0.000 0.546 156 A N 2.749 125.642 122.820 0.122 0.000 3.037 156 A HA 0.123 4.443 4.320 0.000 0.000 0.272 156 A C -0.103 177.515 177.584 0.056 0.000 1.723 156 A CA -0.466 51.611 52.037 0.066 0.000 1.413 156 A CB -0.615 18.412 19.000 0.044 0.000 1.112 156 A HN 0.490 nan 8.150 nan 0.000 0.606 157 E N 0.564 120.801 120.200 0.061 0.000 2.319 157 E HA 0.135 4.485 4.350 0.000 0.000 0.268 157 E C 0.406 177.021 176.600 0.024 0.000 1.050 157 E CA -0.360 56.061 56.400 0.034 0.000 0.878 157 E CB 0.829 30.553 29.700 0.040 0.000 1.066 157 E HN 0.652 nan 8.360 nan 0.000 0.406 158 E N 0.801 121.005 120.200 0.007 0.000 2.107 158 E HA -0.079 4.271 4.350 0.000 0.000 0.191 158 E C -0.213 176.396 176.600 0.015 0.000 0.982 158 E CA 0.922 57.326 56.400 0.007 0.000 0.809 158 E CB 0.344 30.042 29.700 -0.003 0.000 0.756 158 E HN 0.414 nan 8.360 nan 0.000 0.459 159 E N -0.655 119.554 120.200 0.015 0.000 2.317 159 E HA 0.551 4.901 4.350 0.000 0.000 0.270 159 E C -1.446 175.184 176.600 0.050 0.000 0.885 159 E CA -0.692 55.726 56.400 0.029 0.000 0.760 159 E CB 2.202 31.915 29.700 0.021 0.000 1.227 159 E HN 0.030 nan 8.360 nan 0.000 0.434 160 A N 2.070 124.931 122.820 0.069 0.000 2.312 160 A HA 0.507 4.827 4.320 0.000 0.000 0.326 160 A C -0.993 176.665 177.584 0.123 0.000 1.172 160 A CA -0.570 51.526 52.037 0.097 0.000 0.821 160 A CB 0.561 19.616 19.000 0.093 0.000 1.166 160 A HN 0.459 nan 8.150 nan 0.000 0.493 161 L N 3.018 124.338 121.223 0.160 0.000 2.281 161 L HA 0.581 4.921 4.340 0.000 0.000 0.285 161 L C -0.638 176.378 176.870 0.242 0.000 1.074 161 L CA 0.318 55.290 54.840 0.220 0.000 0.817 161 L CB 0.172 42.382 42.059 0.252 0.000 1.168 161 L HN 0.559 nan 8.230 nan 0.000 0.434 162 I N 4.821 125.550 120.570 0.266 0.000 2.582 162 I HA 0.244 4.414 4.170 0.000 0.000 0.292 162 I C -1.426 174.848 176.117 0.262 0.000 1.066 162 I CA -0.855 60.573 61.300 0.214 0.000 1.053 162 I CB 1.955 40.021 38.000 0.110 0.000 1.241 162 I HN 0.449 nan 8.210 nan 0.000 0.421 163 Y N 6.678 126.990 120.300 0.019 0.000 2.328 163 Y HA 0.715 5.265 4.550 0.000 0.000 0.337 163 Y C -1.073 174.823 175.900 -0.006 0.000 1.008 163 Y CA -0.537 57.507 58.100 -0.094 0.000 1.129 163 Y CB 1.383 39.668 38.460 -0.291 0.000 1.185 163 Y HN 0.471 nan 8.280 nan 0.000 0.476 164 L N 5.638 126.703 121.223 -0.262 0.000 2.592 164 L HA 0.332 4.672 4.340 0.000 0.000 0.258 164 L C -0.677 176.117 176.870 -0.127 0.000 0.926 164 L CA -0.551 54.193 54.840 -0.159 0.000 0.885 164 L CB 1.818 43.700 42.059 -0.296 0.000 1.380 164 L HN 0.771 nan 8.230 nan 0.000 0.415 165 N N 3.605 122.254 118.700 -0.085 0.000 2.740 165 N HA -0.232 4.508 4.740 0.000 0.000 0.248 165 N C -0.043 175.396 175.510 -0.118 0.000 1.062 165 N CA 1.478 54.506 53.050 -0.037 0.000 0.704 165 N CB -0.681 37.796 38.487 -0.017 0.000 0.968 165 N HN 0.804 nan 8.380 nan 0.000 0.547 166 R N -2.835 117.521 120.500 -0.239 0.000 3.770 166 R HA -0.275 4.065 4.340 0.000 0.000 0.305 166 R C -0.089 175.997 176.300 -0.357 0.000 1.184 166 R CA 1.688 57.666 56.100 -0.203 0.000 0.823 166 R CB -1.768 28.539 30.300 0.012 0.000 1.285 166 R HN 0.849 nan 8.270 nan 0.000 0.499 167 R N -1.580 118.475 120.500 -0.741 0.000 2.752 167 R HA 0.412 4.752 4.340 0.000 0.000 0.271 167 R C -1.338 174.560 176.300 -0.670 0.000 1.026 167 R CA -1.031 54.759 56.100 -0.516 0.000 0.901 167 R CB 0.861 30.986 30.300 -0.291 0.000 1.243 167 R HN -0.048 nan 8.270 nan 0.000 0.463 168 Y N 0.211 120.354 120.300 -0.261 0.000 2.320 168 Y HA 0.375 4.925 4.550 0.000 0.000 0.324 168 Y C -0.050 175.664 175.900 -0.309 0.000 1.190 168 Y CA 0.149 58.208 58.100 -0.068 0.000 1.215 168 Y CB 1.325 39.840 38.460 0.091 0.000 1.221 168 Y HN 0.565 nan 8.280 nan 0.000 0.486 169 H N -0.136 119.030 119.070 0.159 0.000 2.865 169 H HA 0.492 5.048 4.556 0.000 0.000 0.372 169 H C -1.167 174.223 175.328 0.103 0.000 1.173 169 H CA -1.406 54.692 56.048 0.084 0.000 1.147 169 H CB 1.504 31.279 29.762 0.022 0.000 1.805 169 H HN 0.399 nan 8.280 nan 0.000 0.553 170 K N 1.513 122.025 120.400 0.187 0.000 2.274 170 K HA 0.446 4.766 4.320 0.000 0.000 0.262 170 K C -1.292 175.368 176.600 0.099 0.000 0.961 170 K CA -0.868 55.493 56.287 0.123 0.000 0.833 170 K CB 2.085 34.627 32.500 0.071 0.000 1.102 170 K HN 0.200 nan 8.250 nan 0.000 0.436 171 L N 2.527 123.799 121.223 0.081 0.000 2.325 171 L HA 0.264 4.604 4.340 0.000 0.000 0.281 171 L C -0.368 176.526 176.870 0.040 0.000 1.004 171 L CA -0.298 54.573 54.840 0.052 0.000 0.823 171 L CB 1.554 43.637 42.059 0.040 0.000 1.236 171 L HN 0.593 nan 8.230 nan 0.000 0.415 172 E N 3.218 123.435 120.200 0.029 0.000 2.376 172 E HA 0.149 4.499 4.350 0.000 0.000 0.266 172 E C -0.435 176.178 176.600 0.022 0.000 1.009 172 E CA -0.390 56.024 56.400 0.022 0.000 0.902 172 E CB 0.659 30.368 29.700 0.015 0.000 0.972 172 E HN 0.578 nan 8.360 nan 0.000 0.439 173 L N 0.000 121.237 121.223 0.024 0.000 2.949 173 L HA 0.000 4.340 4.340 0.000 0.000 0.249 173 L CA 0.000 54.855 54.840 0.025 0.000 0.813 173 L CB 0.000 42.077 42.059 0.030 0.000 0.961 173 L HN 0.000 nan 8.230 nan 0.000 0.502