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 3lou_1_C DATA FIRST_RESID 7 DATA SEQUENCE PHQFVLTLSC PSAAGQVAAV VGLLDRHRCY VDELTVFDDD LSARFFVRCV DATA SEQUENCE FHATDXXXXL RVDALRREFE PIAERFRXQW AIHDVAARPK VLIXVSKLEH DATA SEQUENCE CLADLLFRWK XGELKXDIVG IVSNHPDFAP LAAQHGLPFR HFPITADTKA DATA SEQUENCE QQEAQWLDVF ETSGAELVIL ARYXQVLSPE ASARLANRAI NIHHSFLPGF DATA SEQUENCE KGAKPYHQAH ARGVKLIGAT AHFVTDDLDE GPIIEQVVER VDHSYRPEQL DATA SEQUENCE LAVGRDVECI TLARAVKAFI ERRVFLNGDR TVVFQ 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 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.247 177.300 -0.089 0.000 1.155 7 P CA 0.000 62.972 63.100 -0.213 0.000 0.800 7 P CB 0.000 31.331 31.700 -0.615 0.000 0.726 8 H N 2.300 121.300 119.070 -0.117 0.000 3.015 8 H HA 0.221 4.775 4.556 -0.004 0.000 0.268 8 H C -0.340 174.849 175.328 -0.231 0.000 1.113 8 H CA 0.007 55.954 56.048 -0.168 0.000 1.479 8 H CB 0.802 30.503 29.762 -0.102 0.000 1.493 8 H HN 0.254 nan 8.280 nan 0.000 0.486 9 Q N 3.709 123.330 119.800 -0.299 0.000 2.205 9 Q HA 0.330 4.667 4.340 -0.004 0.000 0.249 9 Q C -1.123 174.347 176.000 -0.884 0.000 0.948 9 Q CA -0.598 54.970 55.803 -0.391 0.000 0.895 9 Q CB 1.727 30.357 28.738 -0.179 0.000 1.249 9 Q HN 0.483 nan 8.270 nan 0.000 0.458 10 F N -0.197 119.423 119.950 -0.549 0.000 2.588 10 F HA 0.566 5.091 4.527 -0.004 0.000 0.314 10 F C -0.655 174.770 175.800 -0.625 0.000 1.069 10 F CA -1.006 56.611 58.000 -0.638 0.000 0.931 10 F CB 1.703 40.175 39.000 -0.880 0.000 1.260 10 F HN 0.209 nan 8.300 nan 0.000 0.465 11 V N 4.350 124.224 119.914 -0.066 0.000 2.483 11 V HA 0.624 4.742 4.120 -0.004 0.000 0.297 11 V C -1.660 174.544 176.094 0.183 0.000 1.027 11 V CA -0.736 61.598 62.300 0.057 0.000 0.855 11 V CB 1.612 33.486 31.823 0.085 0.000 0.995 11 V HN 0.642 nan 8.190 nan 0.000 0.424 12 L N 7.428 128.823 121.223 0.287 0.000 2.275 12 L HA 0.849 5.187 4.340 -0.004 0.000 0.288 12 L C 0.179 177.201 176.870 0.255 0.000 1.046 12 L CA 0.671 55.660 54.840 0.249 0.000 0.805 12 L CB 1.587 43.785 42.059 0.233 0.000 1.193 12 L HN 0.896 nan 8.230 nan 0.000 0.426 13 T N 3.726 118.430 114.554 0.250 0.000 2.863 13 T HA 0.798 5.145 4.350 -0.004 0.000 0.285 13 T C -0.678 174.255 174.700 0.389 0.000 1.009 13 T CA -0.746 61.561 62.100 0.345 0.000 0.989 13 T CB 1.593 70.555 68.868 0.157 0.000 1.004 13 T HN 0.832 nan 8.240 nan 0.000 0.455 14 L N -0.796 120.742 121.223 0.525 0.000 2.582 14 L HA 0.944 5.282 4.340 -0.004 0.000 0.257 14 L C -0.801 176.302 176.870 0.389 0.000 0.974 14 L CA -0.875 54.236 54.840 0.453 0.000 0.851 14 L CB 2.034 44.335 42.059 0.402 0.000 1.424 14 L HN 0.943 nan 8.230 nan 0.000 0.412 15 S N 0.547 116.404 115.700 0.262 0.000 2.549 15 S HA 0.990 5.458 4.470 -0.004 0.000 0.280 15 S C -0.412 174.190 174.600 0.002 0.000 1.109 15 S CA -0.121 58.054 58.200 -0.043 0.000 0.905 15 S CB 1.264 64.408 63.200 -0.095 0.000 1.081 15 S HN 1.992 nan 8.310 nan 0.000 0.477 16 C N -1.469 117.778 119.300 -0.089 0.000 3.306 16 C HA 0.802 5.259 4.460 -0.004 0.000 0.335 16 C C -3.318 171.667 174.990 -0.009 0.000 1.382 16 C CA -1.784 57.248 59.018 0.024 0.000 1.254 16 C CB 0.391 28.208 27.740 0.129 0.000 1.555 16 C HN 0.650 nan 8.230 nan 0.000 0.463 17 P HA 0.223 nan 4.420 nan 0.000 0.269 17 P C -0.094 177.212 177.300 0.011 0.000 1.209 17 P CA 0.577 63.686 63.100 0.014 0.000 0.776 17 P CB 0.462 32.178 31.700 0.028 0.000 0.876 18 S N 1.154 116.846 115.700 -0.012 0.000 2.549 18 S HA 0.466 4.934 4.470 -0.004 0.000 0.286 18 S C 0.266 174.821 174.600 -0.075 0.000 1.314 18 S CA 0.471 58.633 58.200 -0.064 0.000 1.062 18 S CB -0.277 62.892 63.200 -0.052 0.000 0.865 18 S HN 0.699 nan 8.310 nan 0.000 0.498 19 A N 1.386 124.114 122.820 -0.152 0.000 2.522 19 A HA 0.711 5.028 4.320 -0.004 0.000 0.291 19 A C -1.016 176.467 177.584 -0.169 0.000 1.039 19 A CA -0.392 51.595 52.037 -0.084 0.000 0.643 19 A CB 0.126 19.155 19.000 0.049 0.000 1.310 19 A HN 1.146 nan 8.150 nan 0.000 0.436 20 A N -0.635 122.137 122.820 -0.079 0.000 2.316 20 A HA 0.733 5.050 4.320 -0.004 0.000 0.284 20 A C 1.311 178.879 177.584 -0.027 0.000 1.115 20 A CA 0.515 52.485 52.037 -0.111 0.000 0.812 20 A CB 0.251 19.213 19.000 -0.063 0.000 1.064 20 A HN 2.882 nan 8.150 nan 0.000 0.489 21 G N 0.721 109.432 108.800 -0.148 0.000 2.184 21 G HA2 -0.226 3.731 3.960 -0.004 0.000 0.206 21 G HA3 -0.226 3.731 3.960 -0.004 0.000 0.206 21 G C 0.666 175.352 174.900 -0.358 0.000 0.995 21 G CA 0.654 45.704 45.100 -0.083 0.000 0.651 21 G HN 0.677 nan 8.290 nan 0.000 0.511 22 Q N 0.338 119.692 119.800 -0.743 0.000 2.046 22 Q HA 0.183 4.521 4.340 -0.004 0.000 0.200 22 Q C 2.780 178.576 176.000 -0.341 0.000 0.975 22 Q CA 2.006 57.268 55.803 -0.901 0.000 0.836 22 Q CB -0.360 27.963 28.738 -0.690 0.000 0.896 22 Q HN 0.505 nan 8.270 nan 0.000 0.428 23 V N 0.910 120.734 119.914 -0.151 0.000 2.343 23 V HA -0.281 3.837 4.120 -0.004 0.000 0.247 23 V C 2.192 178.250 176.094 -0.060 0.000 1.051 23 V CA 1.719 64.005 62.300 -0.022 0.000 1.036 23 V CB -1.147 30.707 31.823 0.052 0.000 0.654 23 V HN 0.449 nan 8.190 nan 0.000 0.451 24 A N 0.130 122.901 122.820 -0.081 0.000 1.892 24 A HA -0.210 4.107 4.320 -0.004 0.000 0.218 24 A C 2.424 179.974 177.584 -0.057 0.000 1.188 24 A CA 2.425 54.427 52.037 -0.058 0.000 0.631 24 A CB -0.859 18.113 19.000 -0.047 0.000 0.822 24 A HN 0.594 nan 8.150 nan 0.000 0.447 25 A N -0.855 121.918 122.820 -0.077 0.000 1.930 25 A HA 0.061 4.379 4.320 -0.004 0.000 0.217 25 A C 2.248 179.783 177.584 -0.082 0.000 1.175 25 A CA 1.709 53.711 52.037 -0.059 0.000 0.627 25 A CB -0.831 18.168 19.000 -0.002 0.000 0.815 25 A HN 0.376 nan 8.150 nan 0.000 0.443 26 V N 0.324 120.189 119.914 -0.081 0.000 2.270 26 V HA -0.235 3.883 4.120 -0.004 0.000 0.245 26 V C 2.751 178.821 176.094 -0.040 0.000 1.043 26 V CA 2.073 64.363 62.300 -0.016 0.000 1.014 26 V CB -0.929 30.925 31.823 0.052 0.000 0.645 26 V HN 0.579 nan 8.190 nan 0.000 0.447 27 V N -0.314 119.572 119.914 -0.047 0.000 2.515 27 V HA -0.028 4.090 4.120 -0.004 0.000 0.250 27 V C 2.394 178.453 176.094 -0.060 0.000 1.058 27 V CA 2.033 64.296 62.300 -0.063 0.000 1.064 27 V CB -1.713 30.078 31.823 -0.052 0.000 0.675 27 V HN 0.425 nan 8.190 nan 0.000 0.461 28 G N 0.602 109.374 108.800 -0.047 0.000 2.418 28 G HA2 -0.245 3.713 3.960 -0.004 0.000 0.217 28 G HA3 -0.245 3.713 3.960 -0.004 0.000 0.217 28 G C 1.494 176.380 174.900 -0.023 0.000 1.158 28 G CA 1.265 46.344 45.100 -0.036 0.000 0.771 28 G HN 0.518 nan 8.290 nan 0.000 0.545 29 L N 0.402 121.610 121.223 -0.024 0.000 2.056 29 L HA 0.132 4.469 4.340 -0.004 0.000 0.207 29 L C 2.704 179.592 176.870 0.030 0.000 1.078 29 L CA 1.326 56.178 54.840 0.020 0.000 0.749 29 L CB -0.384 41.668 42.059 -0.011 0.000 0.901 29 L HN 0.204 nan 8.230 nan 0.000 0.433 30 L N -0.766 120.401 121.223 -0.093 0.000 2.056 30 L HA -0.193 4.144 4.340 -0.004 0.000 0.207 30 L C 2.222 179.052 176.870 -0.066 0.000 1.078 30 L CA 1.195 55.925 54.840 -0.184 0.000 0.749 30 L CB -0.861 40.998 42.059 -0.332 0.000 0.901 30 L HN 0.267 nan 8.230 nan 0.000 0.433 31 D N 0.115 120.485 120.400 -0.050 0.000 2.144 31 D HA -0.155 4.482 4.640 -0.004 0.000 0.199 31 D C 2.318 178.611 176.300 -0.011 0.000 0.984 31 D CA 1.072 55.054 54.000 -0.031 0.000 0.834 31 D CB -0.128 40.649 40.800 -0.037 0.000 0.955 31 D HN 0.225 nan 8.370 nan 0.000 0.465 32 R N -0.269 120.233 120.500 0.003 0.000 2.189 32 R HA -0.040 4.297 4.340 -0.004 0.000 0.223 32 R C 1.235 177.461 176.300 -0.123 0.000 1.092 32 R CA 0.732 56.805 56.100 -0.045 0.000 0.989 32 R CB -0.084 30.189 30.300 -0.045 0.000 0.876 32 R HN 0.439 nan 8.270 nan 0.000 0.457 33 H N 0.229 119.268 119.070 -0.053 0.000 2.505 33 H HA 0.232 4.785 4.556 -0.004 0.000 0.289 33 H C -0.117 175.201 175.328 -0.016 0.000 1.052 33 H CA -0.200 55.826 56.048 -0.036 0.000 1.156 33 H CB 0.379 30.108 29.762 -0.055 0.000 1.507 33 H HN 0.047 nan 8.280 nan 0.000 0.548 34 R N 0.067 120.601 120.500 0.056 0.000 3.322 34 R HA -0.148 4.190 4.340 -0.004 0.000 0.253 34 R C -0.642 175.698 176.300 0.067 0.000 0.987 34 R CA 0.220 56.348 56.100 0.047 0.000 0.666 34 R CB -2.536 27.791 30.300 0.045 0.000 1.072 34 R HN 0.207 nan 8.270 nan 0.000 0.447 35 C N 0.700 120.027 119.300 0.045 0.000 2.388 35 C HA 0.302 4.759 4.460 -0.004 0.000 0.362 35 C C 0.565 175.571 174.990 0.027 0.000 1.266 35 C CA -0.845 58.208 59.018 0.059 0.000 2.028 35 C CB 0.198 27.934 27.740 -0.007 0.000 2.440 35 C HN 0.402 nan 8.230 nan 0.000 0.547 36 Y N 2.592 122.778 120.300 -0.190 0.000 2.327 36 Y HA 0.453 5.000 4.550 -0.004 0.000 0.336 36 Y C -0.005 175.861 175.900 -0.057 0.000 1.035 36 Y CA -0.158 57.819 58.100 -0.205 0.000 1.165 36 Y CB 0.715 38.902 38.460 -0.455 0.000 1.181 36 Y HN 0.501 nan 8.280 nan 0.000 0.494 37 V N 7.804 127.615 119.914 -0.173 0.000 2.405 37 V HA 0.009 4.127 4.120 -0.004 0.000 0.264 37 V C 0.394 176.543 176.094 0.092 0.000 1.048 37 V CA 0.031 62.340 62.300 0.015 0.000 0.966 37 V CB 0.700 32.487 31.823 -0.060 0.000 1.015 37 V HN 0.871 nan 8.190 nan 0.000 0.477 38 D N 3.326 123.927 120.400 0.334 0.000 2.162 38 D HA 0.045 4.683 4.640 -0.004 0.000 0.205 38 D C 0.565 176.980 176.300 0.192 0.000 0.964 38 D CA 0.968 55.181 54.000 0.354 0.000 0.847 38 D CB 0.689 41.700 40.800 0.352 0.000 0.988 38 D HN 0.679 nan 8.370 nan 0.000 0.480 39 E N -0.268 120.023 120.200 0.152 0.000 2.314 39 E HA 0.543 4.890 4.350 -0.004 0.000 0.272 39 E C -1.346 175.298 176.600 0.072 0.000 0.884 39 E CA -0.762 55.692 56.400 0.091 0.000 0.753 39 E CB 2.945 32.694 29.700 0.082 0.000 1.213 39 E HN -0.159 nan 8.360 nan 0.000 0.432 40 L N 1.520 122.752 121.223 0.014 0.000 2.528 40 L HA 0.478 4.815 4.340 -0.004 0.000 0.267 40 L C -1.520 175.288 176.870 -0.104 0.000 0.961 40 L CA 0.036 54.868 54.840 -0.014 0.000 0.866 40 L CB 2.252 44.308 42.059 -0.005 0.000 1.248 40 L HN 0.548 nan 8.230 nan 0.000 0.404 41 T N 4.788 119.219 114.554 -0.206 0.000 2.841 41 T HA 0.776 5.123 4.350 -0.004 0.000 0.285 41 T C -1.266 173.137 174.700 -0.495 0.000 0.991 41 T CA -0.188 61.627 62.100 -0.475 0.000 0.966 41 T CB 0.953 69.293 68.868 -0.881 0.000 0.962 41 T HN 0.769 nan 8.240 nan 0.000 0.438 42 V N 2.954 122.673 119.914 -0.324 0.000 2.823 42 V HA 0.971 5.089 4.120 -0.004 0.000 0.312 42 V C -1.443 174.683 176.094 0.054 0.000 1.072 42 V CA -1.068 61.129 62.300 -0.173 0.000 0.937 42 V CB 1.867 33.660 31.823 -0.051 0.000 1.013 42 V HN 0.816 nan 8.190 nan 0.000 0.430 43 F N 2.409 122.305 119.950 -0.089 0.000 2.630 43 F HA 0.686 5.211 4.527 -0.004 0.000 0.325 43 F C -1.305 174.610 175.800 0.193 0.000 1.184 43 F CA -0.728 57.336 58.000 0.107 0.000 1.011 43 F CB 1.745 40.873 39.000 0.213 0.000 1.268 43 F HN 0.825 nan 8.300 nan 0.000 0.480 44 D N 4.124 124.302 120.400 -0.371 0.000 2.303 44 D HA 0.193 4.830 4.640 -0.004 0.000 0.236 44 D C -1.351 174.475 176.300 -0.791 0.000 1.068 44 D CA -0.142 53.703 54.000 -0.257 0.000 0.830 44 D CB 0.945 41.785 40.800 0.066 0.000 1.109 44 D HN 0.450 nan 8.370 nan 0.000 0.496 45 D N 3.005 123.058 120.400 -0.578 0.000 2.428 45 D HA 0.031 4.668 4.640 -0.004 0.000 0.221 45 D C 0.543 176.796 176.300 -0.079 0.000 1.123 45 D CA -0.375 53.434 54.000 -0.319 0.000 0.869 45 D CB 0.845 41.661 40.800 0.026 0.000 1.032 45 D HN 0.525 nan 8.370 nan 0.000 0.506 46 D N 3.233 123.599 120.400 -0.056 0.000 2.347 46 D HA -0.119 4.518 4.640 -0.004 0.000 0.215 46 D C 1.688 177.998 176.300 0.017 0.000 0.976 46 D CA 0.160 54.151 54.000 -0.014 0.000 0.884 46 D CB 0.356 41.151 40.800 -0.008 0.000 0.915 46 D HN 0.418 nan 8.370 nan 0.000 0.526 47 L N 0.909 122.156 121.223 0.040 0.000 2.202 47 L HA -0.037 4.301 4.340 -0.004 0.000 0.205 47 L C 2.499 179.405 176.870 0.059 0.000 1.083 47 L CA 1.096 55.967 54.840 0.052 0.000 0.790 47 L CB -0.194 41.906 42.059 0.068 0.000 0.942 47 L HN 0.065 nan 8.230 nan 0.000 0.452 48 S N -0.389 115.358 115.700 0.079 0.000 2.548 48 S HA 0.263 4.730 4.470 -0.004 0.000 0.215 48 S C 1.250 175.890 174.600 0.066 0.000 0.976 48 S CA 0.243 58.496 58.200 0.089 0.000 0.908 48 S CB 0.429 63.714 63.200 0.141 0.000 0.781 48 S HN 0.333 nan 8.310 nan 0.000 0.519 49 A N 0.900 123.746 122.820 0.044 0.000 2.791 49 A HA -0.143 4.174 4.320 -0.004 0.000 0.292 49 A C 0.179 177.772 177.584 0.014 0.000 1.487 49 A CA 0.637 52.685 52.037 0.019 0.000 0.760 49 A CB -1.763 17.247 19.000 0.016 0.000 1.031 49 A HN 0.450 nan 8.150 nan 0.000 0.503 50 R N -1.417 119.098 120.500 0.024 0.000 2.670 50 R HA 0.769 5.106 4.340 -0.004 0.000 0.289 50 R C -0.960 175.267 176.300 -0.123 0.000 0.965 50 R CA -0.609 55.442 56.100 -0.082 0.000 0.899 50 R CB 1.338 31.582 30.300 -0.094 0.000 1.173 50 R HN 0.538 nan 8.270 nan 0.000 0.456 51 F N 2.252 121.903 119.950 -0.499 0.000 2.508 51 F HA 0.604 5.128 4.527 -0.004 0.000 0.325 51 F C -1.377 174.039 175.800 -0.639 0.000 1.090 51 F CA -1.172 56.604 58.000 -0.375 0.000 0.945 51 F CB 1.066 39.938 39.000 -0.214 0.000 1.156 51 F HN 0.364 nan 8.300 nan 0.000 0.463 52 F N 4.475 123.995 119.950 -0.716 0.000 2.556 52 F HA 0.729 5.254 4.527 -0.004 0.000 0.314 52 F C -0.999 174.427 175.800 -0.624 0.000 1.106 52 F CA -1.107 56.537 58.000 -0.593 0.000 0.911 52 F CB 2.085 40.723 39.000 -0.604 0.000 1.190 52 F HN 0.209 nan 8.300 nan 0.000 0.448 53 V N 2.826 122.654 119.914 -0.143 0.000 2.760 53 V HA 0.606 4.723 4.120 -0.004 0.000 0.309 53 V C -0.930 175.367 176.094 0.338 0.000 1.077 53 V CA -0.963 61.346 62.300 0.015 0.000 0.910 53 V CB 2.434 34.250 31.823 -0.012 0.000 1.008 53 V HN 0.757 nan 8.190 nan 0.000 0.424 54 R N 2.571 123.258 120.500 0.312 0.000 2.502 54 R HA 0.750 5.087 4.340 -0.004 0.000 0.300 54 R C -1.688 174.733 176.300 0.202 0.000 0.984 54 R CA -0.235 56.094 56.100 0.383 0.000 0.882 54 R CB 1.634 32.269 30.300 0.557 0.000 1.180 54 R HN 0.809 nan 8.270 nan 0.000 0.444 55 C N 5.481 124.921 119.300 0.234 0.000 2.446 55 C HA 0.573 5.031 4.460 -0.004 0.000 0.329 55 C C -0.974 174.205 174.990 0.314 0.000 1.166 55 C CA -0.359 58.798 59.018 0.232 0.000 1.341 55 C CB 1.065 28.937 27.740 0.221 0.000 1.970 55 C HN 0.622 nan 8.230 nan 0.000 0.452 56 V N 7.234 127.298 119.914 0.251 0.000 2.435 56 V HA 0.758 4.875 4.120 -0.004 0.000 0.290 56 V C -0.164 176.112 176.094 0.304 0.000 1.030 56 V CA -0.088 62.322 62.300 0.184 0.000 0.881 56 V CB 1.059 32.951 31.823 0.114 0.000 0.983 56 V HN 0.813 nan 8.190 nan 0.000 0.445 57 F N 2.843 122.911 119.950 0.198 0.000 2.711 57 F HA 0.847 5.372 4.527 -0.004 0.000 0.313 57 F C -0.756 175.231 175.800 0.311 0.000 1.141 57 F CA -0.878 57.253 58.000 0.218 0.000 0.941 57 F CB 1.736 40.809 39.000 0.121 0.000 1.349 57 F HN 0.679 nan 8.300 nan 0.000 0.464 58 H N 0.379 119.705 119.070 0.427 0.000 3.008 58 H HA 0.808 5.361 4.556 -0.004 0.000 0.354 58 H C -1.543 174.008 175.328 0.371 0.000 1.252 58 H CA -1.053 55.183 56.048 0.313 0.000 1.117 58 H CB 1.198 31.048 29.762 0.146 0.000 1.857 58 H HN 1.125 nan 8.280 nan 0.000 0.547 59 A N 0.888 123.931 122.820 0.372 0.000 2.371 59 A HA 0.355 4.673 4.320 -0.004 0.000 0.257 59 A C 0.677 178.398 177.584 0.228 0.000 1.089 59 A CA 0.270 52.459 52.037 0.254 0.000 0.794 59 A CB 0.335 19.490 19.000 0.258 0.000 1.029 59 A HN 0.798 nan 8.150 nan 0.000 0.488 60 T N 1.037 115.679 114.554 0.146 0.000 2.988 60 T HA 0.233 4.581 4.350 -0.004 0.000 0.240 60 T C 1.186 175.960 174.700 0.123 0.000 1.014 60 T CA 1.047 63.231 62.100 0.139 0.000 1.155 60 T CB -0.569 68.365 68.868 0.110 0.000 0.872 60 T HN 0.963 nan 8.240 nan 0.000 0.440 67 R N 3.044 123.598 120.500 0.089 0.000 2.606 67 R HA 0.408 4.746 4.340 -0.004 0.000 0.276 67 R C 0.907 177.208 176.300 0.003 0.000 1.416 67 R CA 0.766 56.905 56.100 0.064 0.000 1.064 67 R CB -0.515 29.840 30.300 0.091 0.000 1.117 67 R HN 0.851 nan 8.270 nan 0.000 0.543 68 V N 1.176 121.049 119.914 -0.069 0.000 2.407 68 V HA -0.233 3.884 4.120 -0.004 0.000 0.248 68 V C 1.351 177.388 176.094 -0.094 0.000 1.055 68 V CA 2.667 64.856 62.300 -0.186 0.000 1.049 68 V CB -0.124 31.498 31.823 -0.334 0.000 0.662 68 V HN 0.885 nan 8.190 nan 0.000 0.455 69 D N 1.134 121.520 120.400 -0.024 0.000 2.104 69 D HA -0.139 4.498 4.640 -0.004 0.000 0.194 69 D C 2.192 178.509 176.300 0.028 0.000 0.994 69 D CA 1.756 55.765 54.000 0.014 0.000 0.830 69 D CB -0.548 40.270 40.800 0.031 0.000 0.959 69 D HN 0.554 nan 8.370 nan 0.000 0.452 70 A N 0.196 123.037 122.820 0.035 0.000 1.968 70 A HA -0.037 4.280 4.320 -0.004 0.000 0.217 70 A C 2.044 179.651 177.584 0.038 0.000 1.169 70 A CA 0.732 52.812 52.037 0.072 0.000 0.638 70 A CB -0.656 18.418 19.000 0.124 0.000 0.812 70 A HN 0.228 nan 8.150 nan 0.000 0.446 71 L N -0.029 121.131 121.223 -0.105 0.000 2.017 71 L HA -0.124 4.214 4.340 -0.004 0.000 0.208 71 L C 2.443 179.239 176.870 -0.124 0.000 1.073 71 L CA 1.868 56.498 54.840 -0.349 0.000 0.745 71 L CB -0.523 41.257 42.059 -0.466 0.000 0.894 71 L HN 0.317 nan 8.230 nan 0.000 0.432 72 R N -0.621 119.869 120.500 -0.017 0.000 2.083 72 R HA -0.200 4.138 4.340 -0.004 0.000 0.237 72 R C 2.458 178.867 176.300 0.181 0.000 1.137 72 R CA 1.882 58.073 56.100 0.151 0.000 0.951 72 R CB -0.631 29.800 30.300 0.218 0.000 0.851 72 R HN 0.488 nan 8.270 nan 0.000 0.434 73 R N 1.761 122.332 120.500 0.118 0.000 2.091 73 R HA -0.160 4.177 4.340 -0.004 0.000 0.238 73 R C 1.852 178.200 176.300 0.080 0.000 1.136 73 R CA 1.953 58.119 56.100 0.110 0.000 0.959 73 R CB -1.155 29.194 30.300 0.080 0.000 0.856 73 R HN 0.500 nan 8.270 nan 0.000 0.437 74 E N -1.180 119.054 120.200 0.057 0.000 2.358 74 E HA 0.010 4.357 4.350 -0.004 0.000 0.195 74 E C 1.596 178.179 176.600 -0.028 0.000 1.010 74 E CA 0.594 57.013 56.400 0.032 0.000 0.856 74 E CB -0.093 29.660 29.700 0.089 0.000 0.795 74 E HN 0.615 nan 8.360 nan 0.000 0.504 75 F N 2.222 122.048 119.950 -0.207 0.000 2.325 75 F HA -0.100 4.424 4.527 -0.004 0.000 0.299 75 F C 2.059 177.647 175.800 -0.354 0.000 1.090 75 F CA 0.900 58.663 58.000 -0.395 0.000 1.392 75 F CB 0.316 38.864 39.000 -0.753 0.000 1.053 75 F HN -0.121 nan 8.300 nan 0.000 0.521 76 E N 0.764 120.925 120.200 -0.066 0.000 2.070 76 E HA -0.215 4.133 4.350 -0.004 0.000 0.197 76 E C -0.276 176.272 176.600 -0.087 0.000 1.004 76 E CA 1.747 58.157 56.400 0.016 0.000 0.805 76 E CB -2.108 27.663 29.700 0.119 0.000 0.744 76 E HN 0.340 nan 8.360 nan 0.000 0.451 77 P HA -0.093 nan 4.420 nan 0.000 0.218 77 P C 1.700 178.887 177.300 -0.187 0.000 1.148 77 P CA 1.065 64.092 63.100 -0.121 0.000 0.822 77 P CB -0.153 31.485 31.700 -0.102 0.000 0.784 78 I N -0.526 119.852 120.570 -0.320 0.000 2.233 78 I HA -0.181 3.986 4.170 -0.004 0.000 0.243 78 I C 2.421 178.388 176.117 -0.250 0.000 1.093 78 I CA 1.360 62.458 61.300 -0.336 0.000 1.380 78 I CB -0.903 36.665 38.000 -0.720 0.000 1.067 78 I HN -0.110 nan 8.210 nan 0.000 0.413 79 A N 0.485 123.054 122.820 -0.418 0.000 1.933 79 A HA -0.264 4.054 4.320 -0.004 0.000 0.218 79 A C 2.331 179.939 177.584 0.039 0.000 1.175 79 A CA 1.988 53.950 52.037 -0.125 0.000 0.628 79 A CB -0.641 18.349 19.000 -0.017 0.000 0.814 79 A HN 0.534 nan 8.150 nan 0.000 0.444 80 E N -0.257 119.938 120.200 -0.007 0.000 2.047 80 E HA -0.229 4.118 4.350 -0.004 0.000 0.191 80 E C 2.295 178.858 176.600 -0.062 0.000 0.987 80 E CA 1.129 57.529 56.400 0.001 0.000 0.799 80 E CB -0.225 29.467 29.700 -0.013 0.000 0.752 80 E HN 0.593 nan 8.360 nan 0.000 0.449 81 R N -0.607 119.801 120.500 -0.154 0.000 2.081 81 R HA -0.122 4.216 4.340 -0.004 0.000 0.235 81 R C 1.466 177.533 176.300 -0.388 0.000 1.131 81 R CA 1.568 57.471 56.100 -0.328 0.000 0.960 81 R CB -0.205 29.784 30.300 -0.518 0.000 0.856 81 R HN 0.208 nan 8.270 nan 0.000 0.436 82 F N 1.138 121.041 119.950 -0.080 0.000 2.727 82 F HA 0.272 4.796 4.527 -0.004 0.000 0.302 82 F C 0.472 176.266 175.800 -0.011 0.000 1.097 82 F CA -0.233 57.733 58.000 -0.056 0.000 1.330 82 F CB 0.239 39.197 39.000 -0.072 0.000 1.084 82 F HN -0.054 nan 8.300 nan 0.000 0.578 86 W N 0.729 122.100 121.300 0.119 0.000 3.074 86 W HA 0.901 5.559 4.660 -0.004 0.000 0.332 86 W C -2.079 174.434 176.519 -0.010 0.000 1.253 86 W CA -0.775 56.624 57.345 0.091 0.000 1.180 86 W CB 1.011 30.568 29.460 0.162 0.000 1.445 86 W HN 0.818 nan 8.180 nan 0.000 0.573 87 A N 1.961 124.838 122.820 0.095 0.000 2.589 87 A HA 0.783 5.100 4.320 -0.004 0.000 0.296 87 A C -2.036 175.513 177.584 -0.059 0.000 1.062 87 A CA -0.893 51.011 52.037 -0.222 0.000 0.686 87 A CB 1.605 20.433 19.000 -0.287 0.000 1.282 87 A HN 0.597 nan 8.150 nan 0.000 0.404 88 I N 2.139 122.606 120.570 -0.172 0.000 2.382 88 I HA 0.389 4.556 4.170 -0.004 0.000 0.286 88 I C -0.719 175.270 176.117 -0.214 0.000 1.002 88 I CA -0.298 60.969 61.300 -0.055 0.000 1.135 88 I CB 1.626 39.666 38.000 0.066 0.000 1.288 88 I HN 0.751 nan 8.210 nan 0.000 0.448 89 H N 3.259 122.387 119.070 0.096 0.000 2.529 89 H HA 0.260 4.813 4.556 -0.004 0.000 0.348 89 H C -0.641 174.768 175.328 0.136 0.000 1.152 89 H CA -0.682 55.417 56.048 0.084 0.000 1.202 89 H CB 1.699 31.470 29.762 0.015 0.000 1.562 89 H HN 0.414 nan 8.280 nan 0.000 0.515 90 D N 2.269 122.816 120.400 0.244 0.000 2.343 90 D HA -0.021 4.616 4.640 -0.004 0.000 0.255 90 D C 0.921 177.184 176.300 -0.062 0.000 1.187 90 D CA 0.114 54.113 54.000 -0.002 0.000 0.875 90 D CB 1.297 42.142 40.800 0.074 0.000 1.136 90 D HN 0.295 nan 8.370 nan 0.000 0.469 91 V N 4.356 124.148 119.914 -0.204 0.000 2.594 91 V HA -0.224 3.894 4.120 -0.004 0.000 0.253 91 V C 2.290 178.343 176.094 -0.068 0.000 1.069 91 V CA 2.099 64.330 62.300 -0.116 0.000 1.082 91 V CB -0.592 31.143 31.823 -0.147 0.000 0.680 91 V HN 0.721 nan 8.190 nan 0.000 0.469 92 A N -0.236 122.550 122.820 -0.057 0.000 2.119 92 A HA 0.352 4.669 4.320 -0.004 0.000 0.216 92 A C 1.476 179.057 177.584 -0.004 0.000 1.152 92 A CA 0.807 52.828 52.037 -0.027 0.000 0.708 92 A CB -0.353 18.629 19.000 -0.031 0.000 0.805 92 A HN 0.549 nan 8.150 nan 0.000 0.460 93 A N 0.423 123.253 122.820 0.017 0.000 2.440 93 A HA 0.499 4.816 4.320 -0.004 0.000 0.251 93 A C 0.251 177.852 177.584 0.027 0.000 1.089 93 A CA -0.413 51.646 52.037 0.037 0.000 0.779 93 A CB 0.016 19.058 19.000 0.069 0.000 1.022 93 A HN 0.498 nan 8.150 nan 0.000 0.492 94 R N 2.848 123.370 120.500 0.037 0.000 2.207 94 R HA 0.364 4.701 4.340 -0.004 0.000 0.334 94 R C -2.621 173.711 176.300 0.053 0.000 1.013 94 R CA -1.494 54.635 56.100 0.048 0.000 0.858 94 R CB 0.550 30.891 30.300 0.068 0.000 1.094 94 R HN 0.480 nan 8.270 nan 0.000 0.457 95 P HA -0.023 nan 4.420 nan 0.000 0.268 95 P C -0.793 176.543 177.300 0.060 0.000 1.205 95 P CA -0.017 63.116 63.100 0.055 0.000 0.771 95 P CB 0.599 32.344 31.700 0.075 0.000 0.858 96 K N 1.553 121.982 120.400 0.049 0.000 2.258 96 K HA 0.401 4.718 4.320 -0.004 0.000 0.284 96 K C -0.193 176.420 176.600 0.021 0.000 1.051 96 K CA -0.655 55.647 56.287 0.024 0.000 0.923 96 K CB 0.734 33.234 32.500 0.001 0.000 1.046 96 K HN 0.303 nan 8.250 nan 0.000 0.474 97 V N 1.257 121.164 119.914 -0.010 0.000 2.735 97 V HA 0.585 4.702 4.120 -0.004 0.000 0.310 97 V C -1.234 174.833 176.094 -0.045 0.000 1.061 97 V CA -1.227 61.057 62.300 -0.027 0.000 0.913 97 V CB 1.665 33.444 31.823 -0.073 0.000 1.005 97 V HN 0.587 nan 8.190 nan 0.000 0.428 98 L N 4.817 126.037 121.223 -0.005 0.000 2.322 98 L HA 0.737 5.074 4.340 -0.004 0.000 0.281 98 L C -0.412 176.390 176.870 -0.113 0.000 1.014 98 L CA -0.073 54.754 54.840 -0.022 0.000 0.815 98 L CB 1.100 43.225 42.059 0.111 0.000 1.247 98 L HN 0.775 nan 8.230 nan 0.000 0.421 102 S N 2.092 117.994 115.700 0.336 0.000 4.150 102 S HA 0.455 4.923 4.470 -0.004 0.000 0.193 102 S C 0.651 175.383 174.600 0.220 0.000 1.010 102 S CA -0.052 58.335 58.200 0.311 0.000 1.650 102 S CB 0.533 63.821 63.200 0.147 0.000 0.823 102 S HN 0.778 nan 8.310 nan 0.000 0.794 103 K N 0.560 120.976 120.400 0.027 0.000 2.353 103 K HA 0.363 4.681 4.320 -0.004 0.000 0.195 103 K C -0.543 176.185 176.600 0.214 0.000 1.031 103 K CA 0.103 56.328 56.287 -0.103 0.000 1.079 103 K CB 0.080 32.380 32.500 -0.334 0.000 0.857 103 K HN 0.262 nan 8.250 nan 0.000 0.535 104 L N 1.507 122.895 121.223 0.276 0.000 2.260 104 L HA 0.188 4.525 4.340 -0.004 0.000 0.289 104 L C 1.256 178.213 176.870 0.146 0.000 1.057 104 L CA -0.134 54.856 54.840 0.250 0.000 0.811 104 L CB 1.211 43.375 42.059 0.174 0.000 1.184 104 L HN 0.121 nan 8.230 nan 0.000 0.429 105 E N 2.033 122.286 120.200 0.088 0.000 2.299 105 E HA -0.153 4.194 4.350 -0.004 0.000 0.193 105 E C 1.807 178.212 176.600 -0.326 0.000 0.998 105 E CA 0.400 56.523 56.400 -0.463 0.000 0.851 105 E CB 0.270 29.763 29.700 -0.345 0.000 0.795 105 E HN 0.774 nan 8.360 nan 0.000 0.492 106 H N -0.505 118.489 119.070 -0.126 0.000 2.319 106 H HA -0.132 4.422 4.556 -0.005 0.000 0.299 106 H C 2.024 177.290 175.328 -0.103 0.000 1.092 106 H CA 1.500 57.488 56.048 -0.100 0.000 1.302 106 H CB -0.912 28.819 29.762 -0.052 0.000 1.373 106 H HN 0.244 nan 8.280 nan 0.000 0.497 107 C N 1.020 120.034 119.300 -0.477 0.000 2.453 107 C HA -0.075 4.383 4.460 -0.004 0.000 0.277 107 C C 3.075 177.939 174.990 -0.210 0.000 1.262 107 C CA 0.601 59.462 59.018 -0.262 0.000 1.718 107 C CB -1.187 26.381 27.740 -0.287 0.000 2.031 107 C HN 0.503 nan 8.230 nan 0.000 0.480 108 L N 2.095 123.153 121.223 -0.275 0.000 2.012 108 L HA -0.109 4.228 4.340 -0.004 0.000 0.210 108 L C 2.542 179.272 176.870 -0.233 0.000 1.073 108 L CA 2.535 57.217 54.840 -0.264 0.000 0.748 108 L CB -0.991 40.862 42.059 -0.344 0.000 0.891 108 L HN 0.285 nan 8.230 nan 0.000 0.431 109 A N -0.998 121.684 122.820 -0.231 0.000 1.898 109 A HA -0.265 4.053 4.320 -0.004 0.000 0.216 109 A C 2.090 179.656 177.584 -0.030 0.000 1.181 109 A CA 1.767 53.721 52.037 -0.138 0.000 0.620 109 A CB -1.030 17.895 19.000 -0.125 0.000 0.819 109 A HN 0.617 nan 8.150 nan 0.000 0.442 110 D N -0.287 120.095 120.400 -0.029 0.000 2.097 110 D HA -0.129 4.508 4.640 -0.004 0.000 0.195 110 D C 1.855 178.203 176.300 0.079 0.000 0.989 110 D CA 1.325 55.347 54.000 0.037 0.000 0.827 110 D CB -0.156 40.654 40.800 0.017 0.000 0.966 110 D HN 0.417 nan 8.370 nan 0.000 0.456 111 L N 0.017 121.241 121.223 0.001 0.000 2.046 111 L HA -0.139 4.199 4.340 -0.004 0.000 0.208 111 L C 2.551 179.452 176.870 0.052 0.000 1.077 111 L CA 0.649 55.490 54.840 0.003 0.000 0.747 111 L CB -0.429 41.580 42.059 -0.083 0.000 0.896 111 L HN 0.223 nan 8.230 nan 0.000 0.432 112 L N -1.433 119.782 121.223 -0.014 0.000 2.083 112 L HA -0.236 4.102 4.340 -0.004 0.000 0.209 112 L C 2.547 179.576 176.870 0.266 0.000 1.083 112 L CA 1.219 56.061 54.840 0.003 0.000 0.752 112 L CB -0.488 41.347 42.059 -0.373 0.000 0.899 112 L HN 0.191 nan 8.230 nan 0.000 0.433 113 F N 0.963 120.973 119.950 0.100 0.000 2.113 113 F HA -0.163 4.360 4.527 -0.006 0.000 0.297 113 F C 2.726 178.592 175.800 0.110 0.000 1.103 113 F CA 1.395 59.468 58.000 0.121 0.000 1.248 113 F CB -0.151 38.889 39.000 0.068 0.000 0.999 113 F HN -0.161 nan 8.300 nan 0.000 0.475 114 R N -1.021 119.592 120.500 0.188 0.000 2.105 114 R HA -0.245 4.092 4.340 -0.004 0.000 0.239 114 R C 2.079 178.407 176.300 0.046 0.000 1.135 114 R CA 1.918 58.064 56.100 0.076 0.000 0.967 114 R CB -1.096 29.279 30.300 0.125 0.000 0.861 114 R HN 0.565 nan 8.270 nan 0.000 0.442 115 W N 2.518 123.773 121.300 -0.074 0.000 2.379 115 W HA -0.098 4.560 4.660 -0.004 0.000 0.307 115 W C 1.050 177.517 176.519 -0.087 0.000 1.200 115 W CA 0.993 58.296 57.345 -0.069 0.000 1.297 115 W CB -0.097 29.329 29.460 -0.055 0.000 1.140 115 W HN -0.167 nan 8.180 nan 0.000 0.507 119 E N -0.034 120.120 120.200 -0.077 0.000 2.072 119 E HA 0.127 4.474 4.350 -0.004 0.000 0.190 119 E C 0.379 176.985 176.600 0.011 0.000 0.982 119 E CA 0.370 56.756 56.400 -0.023 0.000 0.803 119 E CB -0.003 29.696 29.700 -0.001 0.000 0.755 119 E HN 0.353 nan 8.360 nan 0.000 0.453 120 L N 2.642 123.892 121.223 0.044 0.000 2.272 120 L HA 0.304 4.642 4.340 -0.004 0.000 0.284 120 L C -0.001 176.940 176.870 0.119 0.000 1.045 120 L CA -0.423 54.471 54.840 0.090 0.000 0.842 120 L CB 1.268 43.404 42.059 0.128 0.000 1.224 120 L HN -0.052 nan 8.230 nan 0.000 0.430 124 I N 2.215 122.699 120.570 -0.144 0.000 2.322 124 I HA 0.087 4.254 4.170 -0.004 0.000 0.292 124 I C 1.922 177.951 176.117 -0.145 0.000 1.060 124 I CA -0.502 60.635 61.300 -0.272 0.000 1.309 124 I CB 1.162 38.800 38.000 -0.605 0.000 1.415 124 I HN 0.302 nan 8.210 nan 0.000 0.492 125 V N 3.104 122.967 119.914 -0.084 0.000 3.129 125 V HA 0.438 4.555 4.120 -0.004 0.000 0.259 125 V C 0.817 176.888 176.094 -0.038 0.000 1.116 125 V CA 0.714 62.990 62.300 -0.040 0.000 1.127 125 V CB -0.736 31.072 31.823 -0.024 0.000 0.742 125 V HN 0.859 nan 8.190 nan 0.000 0.474 126 G N -0.610 108.150 108.800 -0.067 0.000 2.355 126 G HA2 0.537 4.495 3.960 -0.004 0.000 0.296 126 G HA3 0.537 4.495 3.960 -0.004 0.000 0.296 126 G C -1.690 173.163 174.900 -0.079 0.000 1.507 126 G CA -0.800 44.268 45.100 -0.053 0.000 0.823 126 G HN 0.177 nan 8.290 nan 0.000 0.569 127 I N 0.784 121.324 120.570 -0.050 0.000 2.389 127 I HA 0.508 4.676 4.170 -0.004 0.000 0.288 127 I C -0.301 175.709 176.117 -0.179 0.000 0.999 127 I CA -1.083 60.191 61.300 -0.044 0.000 1.129 127 I CB 2.017 40.089 38.000 0.120 0.000 1.288 127 I HN 0.225 nan 8.210 nan 0.000 0.444 128 V N 4.743 124.521 119.914 -0.227 0.000 2.555 128 V HA 0.602 4.719 4.120 -0.004 0.000 0.302 128 V C -0.224 175.706 176.094 -0.274 0.000 1.038 128 V CA -0.395 61.704 62.300 -0.334 0.000 0.887 128 V CB 1.976 33.684 31.823 -0.191 0.000 0.991 128 V HN 0.772 nan 8.190 nan 0.000 0.434 129 S N 1.970 117.510 115.700 -0.268 0.000 2.541 129 S HA 0.355 4.822 4.470 -0.004 0.000 0.271 129 S C 0.501 175.215 174.600 0.189 0.000 1.133 129 S CA -0.638 57.597 58.200 0.058 0.000 0.876 129 S CB 1.585 64.914 63.200 0.215 0.000 1.105 129 S HN 0.889 nan 8.310 nan 0.000 0.470 130 N N 2.274 121.158 118.700 0.307 0.000 2.461 130 N HA 0.017 4.755 4.740 -0.004 0.000 0.188 130 N C -0.080 175.400 175.510 -0.051 0.000 1.134 130 N CA 0.459 53.592 53.050 0.138 0.000 0.878 130 N CB -0.253 38.266 38.487 0.053 0.000 0.972 130 N HN 0.590 nan 8.380 nan 0.000 0.456 131 H N -0.600 118.652 119.070 0.303 0.000 2.894 131 H HA 0.290 4.844 4.556 -0.004 0.000 0.368 131 H C -1.864 173.371 175.328 -0.154 0.000 1.181 131 H CA -1.355 54.750 56.048 0.096 0.000 1.146 131 H CB 2.860 32.614 29.762 -0.014 0.000 1.839 131 H HN -0.076 nan 8.280 nan 0.000 0.557 132 P HA 0.011 nan 4.420 nan 0.000 0.252 132 P C 0.225 177.380 177.300 -0.243 0.000 1.218 132 P CA 0.396 63.291 63.100 -0.343 0.000 0.807 132 P CB 0.606 32.038 31.700 -0.447 0.000 1.072 133 D N 0.857 121.064 120.400 -0.322 0.000 2.157 133 D HA -0.193 4.444 4.640 -0.004 0.000 0.191 133 D C 0.896 176.837 176.300 -0.599 0.000 1.004 133 D CA 1.472 55.132 54.000 -0.566 0.000 0.854 133 D CB -0.962 39.264 40.800 -0.957 0.000 0.936 133 D HN 0.247 nan 8.370 nan 0.000 0.446 134 F N -0.040 119.800 119.950 -0.183 0.000 2.645 134 F HA 0.483 5.007 4.527 -0.005 0.000 0.300 134 F C 1.877 177.234 175.800 -0.738 0.000 1.115 134 F CA -0.710 57.116 58.000 -0.289 0.000 1.355 134 F CB -0.786 38.166 39.000 -0.080 0.000 1.026 134 F HN -0.104 nan 8.300 nan 0.000 0.536 135 A N 1.560 123.738 122.820 -1.071 0.000 1.908 135 A HA -0.140 4.178 4.320 -0.004 0.000 0.218 135 A C 0.037 177.325 177.584 -0.493 0.000 1.181 135 A CA 1.689 52.929 52.037 -1.327 0.000 0.627 135 A CB -1.792 16.732 19.000 -0.794 0.000 0.818 135 A HN 0.217 nan 8.150 nan 0.000 0.445 136 P HA -0.071 nan 4.420 nan 0.000 0.220 136 P C 1.584 178.870 177.300 -0.024 0.000 1.152 136 P CA 0.669 63.708 63.100 -0.103 0.000 0.812 136 P CB -0.116 31.547 31.700 -0.061 0.000 0.792 137 L N 0.389 121.614 121.223 0.003 0.000 2.046 137 L HA -0.047 4.290 4.340 -0.004 0.000 0.208 137 L C 2.480 179.435 176.870 0.142 0.000 1.077 137 L CA 1.960 56.856 54.840 0.093 0.000 0.747 137 L CB -1.533 40.557 42.059 0.051 0.000 0.896 137 L HN -0.094 nan 8.230 nan 0.000 0.432 138 A N -0.621 122.214 122.820 0.024 0.000 1.902 138 A HA -0.094 4.224 4.320 -0.004 0.000 0.217 138 A C 2.456 180.107 177.584 0.112 0.000 1.181 138 A CA 1.783 53.862 52.037 0.070 0.000 0.623 138 A CB -1.167 17.895 19.000 0.103 0.000 0.818 138 A HN 0.548 nan 8.150 nan 0.000 0.443 139 A N -0.505 122.344 122.820 0.049 0.000 1.865 139 A HA -0.263 4.054 4.320 -0.004 0.000 0.217 139 A C 2.076 179.698 177.584 0.064 0.000 1.191 139 A CA 1.787 53.853 52.037 0.048 0.000 0.623 139 A CB -0.769 18.234 19.000 0.005 0.000 0.826 139 A HN 0.640 nan 8.150 nan 0.000 0.444 140 Q N -1.410 118.424 119.800 0.056 0.000 2.248 140 Q HA -0.230 4.107 4.340 -0.004 0.000 0.208 140 Q C 1.100 177.044 176.000 -0.093 0.000 0.984 140 Q CA 1.781 57.570 55.803 -0.023 0.000 0.875 140 Q CB -0.237 28.465 28.738 -0.059 0.000 0.910 140 Q HN 0.907 nan 8.270 nan 0.000 0.433 141 H N -1.836 117.295 119.070 0.102 0.000 2.549 141 H HA 0.255 4.809 4.556 -0.004 0.000 0.279 141 H C 0.804 176.254 175.328 0.203 0.000 1.018 141 H CA 0.418 56.586 56.048 0.200 0.000 1.175 141 H CB 0.835 30.744 29.762 0.246 0.000 1.485 141 H HN 0.334 nan 8.280 nan 0.000 0.543 142 G N 0.993 109.910 108.800 0.195 0.000 2.198 142 G HA2 -0.285 3.673 3.960 -0.004 0.000 0.260 142 G HA3 -0.285 3.673 3.960 -0.004 0.000 0.260 142 G C -0.208 174.776 174.900 0.140 0.000 1.025 142 G CA 0.133 45.322 45.100 0.148 0.000 0.769 142 G HN 0.308 nan 8.290 nan 0.000 0.507 143 L N 0.023 121.319 121.223 0.121 0.000 2.317 143 L HA 0.476 4.814 4.340 -0.004 0.000 0.281 143 L C -1.932 174.984 176.870 0.076 0.000 1.024 143 L CA -2.443 52.431 54.840 0.056 0.000 0.810 143 L CB 1.779 43.816 42.059 -0.037 0.000 1.240 143 L HN -0.145 nan 8.230 nan 0.000 0.427 144 P HA 0.055 nan 4.420 nan 0.000 0.268 144 P C -1.193 176.183 177.300 0.126 0.000 1.205 144 P CA 0.152 63.298 63.100 0.078 0.000 0.771 144 P CB 0.337 32.060 31.700 0.038 0.000 0.858 145 F N 3.732 123.664 119.950 -0.031 0.000 2.507 145 F HA 0.534 5.059 4.527 -0.003 0.000 0.325 145 F C -0.317 175.430 175.800 -0.088 0.000 1.116 145 F CA -0.733 57.240 58.000 -0.045 0.000 0.930 145 F CB 1.427 40.414 39.000 -0.020 0.000 1.146 145 F HN 0.051 nan 8.300 nan 0.000 0.447 146 R N 4.545 124.574 120.500 -0.785 0.000 2.476 146 R HA 0.196 4.534 4.340 -0.004 0.000 0.305 146 R C -1.230 174.395 176.300 -1.125 0.000 0.965 146 R CA -0.655 54.946 56.100 -0.832 0.000 0.867 146 R CB 1.218 31.048 30.300 -0.783 0.000 1.176 146 R HN 0.830 nan 8.270 nan 0.000 0.447 147 H N 3.859 122.385 119.070 -0.906 0.000 2.594 147 H HA 0.312 4.866 4.556 -0.004 0.000 0.304 147 H C -0.966 174.072 175.328 -0.484 0.000 1.068 147 H CA -0.343 55.377 56.048 -0.546 0.000 1.308 147 H CB 0.479 30.173 29.762 -0.114 0.000 1.409 147 H HN 0.258 nan 8.280 nan 0.000 0.460 148 F N 7.414 127.211 119.950 -0.254 0.000 2.451 148 F HA 0.260 4.784 4.527 -0.004 0.000 0.367 148 F C -2.126 173.515 175.800 -0.264 0.000 1.100 148 F CA -2.830 55.031 58.000 -0.232 0.000 1.171 148 F CB 0.903 39.890 39.000 -0.022 0.000 1.405 148 F HN 0.490 nan 8.300 nan 0.000 0.482 149 P HA 0.185 nan 4.420 nan 0.000 0.269 149 P C -0.210 177.066 177.300 -0.039 0.000 1.215 149 P CA 0.147 63.131 63.100 -0.194 0.000 0.780 149 P CB 1.553 33.121 31.700 -0.220 0.000 0.898 150 I N 0.995 121.547 120.570 -0.029 0.000 2.474 150 I HA 0.374 4.542 4.170 -0.004 0.000 0.294 150 I C 1.023 177.138 176.117 -0.003 0.000 1.005 150 I CA -0.435 60.867 61.300 0.004 0.000 1.113 150 I CB 2.154 40.169 38.000 0.025 0.000 1.289 150 I HN 0.377 nan 8.210 nan 0.000 0.436 151 T N 1.278 115.835 114.554 0.004 0.000 2.841 151 T HA 0.617 4.964 4.350 -0.004 0.000 0.276 151 T C 0.952 175.657 174.700 0.009 0.000 1.003 151 T CA -0.137 61.967 62.100 0.006 0.000 0.995 151 T CB 1.644 70.515 68.868 0.005 0.000 1.260 151 T HN 0.536 nan 8.240 nan 0.000 0.581 152 A N 0.478 123.303 122.820 0.009 0.000 1.877 152 A HA -0.003 4.314 4.320 -0.004 0.000 0.216 152 A C 1.563 179.150 177.584 0.005 0.000 1.186 152 A CA 1.633 53.675 52.037 0.008 0.000 0.620 152 A CB -1.048 17.957 19.000 0.008 0.000 0.822 152 A HN 0.836 nan 8.150 nan 0.000 0.443 153 D N -0.622 119.779 120.400 0.002 0.000 2.325 153 D HA 0.083 4.720 4.640 -0.004 0.000 0.234 153 D C 0.843 177.139 176.300 -0.007 0.000 1.122 153 D CA 1.164 55.162 54.000 -0.003 0.000 0.850 153 D CB -0.007 40.791 40.800 -0.003 0.000 0.921 153 D HN 0.578 nan 8.370 nan 0.000 0.513 154 T N -5.031 109.519 114.554 -0.006 0.000 3.399 154 T HA 0.253 4.601 4.350 -0.004 0.000 0.305 154 T C 1.576 176.269 174.700 -0.011 0.000 0.983 154 T CA -0.082 62.010 62.100 -0.014 0.000 0.967 154 T CB 0.310 69.169 68.868 -0.015 0.000 1.186 154 T HN 0.024 nan 8.240 nan 0.000 0.504 155 K N 1.591 121.992 120.400 0.000 0.000 2.032 155 K HA 0.307 4.624 4.320 -0.004 0.000 0.209 155 K C 2.555 179.148 176.600 -0.012 0.000 1.048 155 K CA 1.744 58.040 56.287 0.015 0.000 0.927 155 K CB -1.397 31.116 32.500 0.022 0.000 0.712 155 K HN 0.724 nan 8.250 nan 0.000 0.441 156 A N 0.710 123.509 122.820 -0.036 0.000 1.930 156 A HA -0.145 4.172 4.320 -0.004 0.000 0.217 156 A C 2.465 179.981 177.584 -0.114 0.000 1.175 156 A CA 1.858 53.852 52.037 -0.072 0.000 0.627 156 A CB -0.296 18.668 19.000 -0.061 0.000 0.815 156 A HN 0.639 nan 8.150 nan 0.000 0.443 157 Q N -0.669 119.074 119.800 -0.095 0.000 2.079 157 Q HA -0.165 4.172 4.340 -0.004 0.000 0.200 157 Q C 2.293 178.189 176.000 -0.173 0.000 0.974 157 Q CA 1.670 57.400 55.803 -0.122 0.000 0.840 157 Q CB -0.289 28.398 28.738 -0.086 0.000 0.898 157 Q HN 0.734 nan 8.270 nan 0.000 0.430 158 Q N 0.862 120.588 119.800 -0.123 0.000 2.084 158 Q HA -0.211 4.126 4.340 -0.004 0.000 0.202 158 Q C 1.627 177.500 176.000 -0.212 0.000 0.978 158 Q CA 1.408 57.141 55.803 -0.116 0.000 0.844 158 Q CB 0.086 28.848 28.738 0.040 0.000 0.898 158 Q HN 0.519 nan 8.270 nan 0.000 0.426 159 E N -0.193 119.857 120.200 -0.251 0.000 2.110 159 E HA -0.161 4.187 4.350 -0.004 0.000 0.193 159 E C 1.852 177.925 176.600 -0.878 0.000 0.988 159 E CA 0.886 56.879 56.400 -0.680 0.000 0.804 159 E CB -0.044 29.402 29.700 -0.423 0.000 0.745 159 E HN 0.430 nan 8.360 nan 0.000 0.458 160 A N 1.063 123.579 122.820 -0.507 0.000 1.933 160 A HA -0.243 4.074 4.320 -0.004 0.000 0.218 160 A C 2.007 179.326 177.584 -0.440 0.000 1.175 160 A CA 1.258 53.046 52.037 -0.416 0.000 0.628 160 A CB -0.333 18.507 19.000 -0.267 0.000 0.814 160 A HN 0.192 nan 8.150 nan 0.000 0.444 161 Q N -0.772 118.711 119.800 -0.529 0.000 2.050 161 Q HA -0.174 4.164 4.340 -0.004 0.000 0.202 161 Q C 2.149 177.787 176.000 -0.603 0.000 0.980 161 Q CA 1.726 57.104 55.803 -0.708 0.000 0.840 161 Q CB -0.363 27.627 28.738 -1.247 0.000 0.898 161 Q HN 1.063 nan 8.270 nan 0.000 0.424 162 W N 0.193 121.190 121.300 -0.505 0.000 2.518 162 W HA 0.043 4.701 4.660 -0.004 0.000 0.273 162 W C 1.158 177.651 176.519 -0.044 0.000 1.247 162 W CA 0.151 57.411 57.345 -0.141 0.000 1.288 162 W CB -0.416 29.034 29.460 -0.018 0.000 1.107 162 W HN 0.057 nan 8.180 nan 0.000 0.586 163 L N 1.289 122.243 121.223 -0.448 0.000 2.141 163 L HA -0.203 4.134 4.340 -0.004 0.000 0.209 163 L C 2.392 179.257 176.870 -0.008 0.000 1.094 163 L CA 2.033 56.706 54.840 -0.279 0.000 0.763 163 L CB -0.867 40.871 42.059 -0.535 0.000 0.908 163 L HN -0.048 nan 8.230 nan 0.000 0.437 164 D N -0.376 119.976 120.400 -0.079 0.000 2.117 164 D HA -0.155 4.482 4.640 -0.004 0.000 0.198 164 D C 2.145 178.479 176.300 0.057 0.000 0.982 164 D CA 0.976 54.962 54.000 -0.024 0.000 0.828 164 D CB 0.187 40.944 40.800 -0.072 0.000 0.967 164 D HN -0.004 nan 8.370 nan 0.000 0.464 165 V N 0.319 120.307 119.914 0.124 0.000 2.343 165 V HA -0.200 3.917 4.120 -0.004 0.000 0.247 165 V C 2.176 178.370 176.094 0.167 0.000 1.051 165 V CA 1.708 64.109 62.300 0.169 0.000 1.036 165 V CB -0.801 31.182 31.823 0.268 0.000 0.654 165 V HN 0.267 nan 8.190 nan 0.000 0.451 166 F N 1.429 121.442 119.950 0.106 0.000 2.091 166 F HA -0.205 4.320 4.527 -0.005 0.000 0.299 166 F C 2.481 178.306 175.800 0.043 0.000 1.103 166 F CA 2.107 60.160 58.000 0.087 0.000 1.228 166 F CB -0.279 38.803 39.000 0.136 0.000 0.984 166 F HN 0.162 nan 8.300 nan 0.000 0.477 167 E N -0.129 120.042 120.200 -0.050 0.000 2.028 167 E HA -0.180 4.167 4.350 -0.004 0.000 0.191 167 E C 2.353 178.862 176.600 -0.152 0.000 0.988 167 E CA 2.115 58.420 56.400 -0.159 0.000 0.799 167 E CB -1.271 28.419 29.700 -0.016 0.000 0.755 167 E HN 0.580 nan 8.360 nan 0.000 0.447 168 T N -0.564 113.949 114.554 -0.069 0.000 2.995 168 T HA -0.069 4.279 4.350 -0.004 0.000 0.269 168 T C 2.017 176.681 174.700 -0.059 0.000 1.091 168 T CA 1.369 63.440 62.100 -0.049 0.000 1.128 168 T CB -0.246 68.615 68.868 -0.012 0.000 0.891 168 T HN 0.120 nan 8.240 nan 0.000 0.492 169 S N 0.728 116.381 115.700 -0.079 0.000 2.522 169 S HA 0.340 4.807 4.470 -0.004 0.000 0.227 169 S C 2.018 176.551 174.600 -0.113 0.000 0.986 169 S CA 0.488 58.645 58.200 -0.072 0.000 0.929 169 S CB -0.935 62.237 63.200 -0.047 0.000 0.769 169 S HN 1.294 nan 8.310 nan 0.000 0.529 170 G N 1.057 109.746 108.800 -0.186 0.000 2.153 170 G HA2 -0.125 3.832 3.960 -0.004 0.000 0.252 170 G HA3 -0.125 3.832 3.960 -0.004 0.000 0.252 170 G C 0.249 175.020 174.900 -0.216 0.000 0.994 170 G CA 0.087 45.076 45.100 -0.185 0.000 0.698 170 G HN 1.307 nan 8.290 nan 0.000 0.521 171 A N 0.084 122.708 122.820 -0.327 0.000 2.462 171 A HA 0.612 4.929 4.320 -0.004 0.000 0.243 171 A C 1.125 178.580 177.584 -0.216 0.000 1.076 171 A CA 0.919 52.830 52.037 -0.209 0.000 0.773 171 A CB 0.280 19.240 19.000 -0.066 0.000 1.010 171 A HN 1.166 nan 8.150 nan 0.000 0.493 172 E N 0.870 121.099 120.200 0.048 0.000 2.526 172 E HA 0.384 4.731 4.350 -0.004 0.000 0.208 172 E C -0.444 176.333 176.600 0.295 0.000 0.997 172 E CA -0.255 56.255 56.400 0.183 0.000 0.961 172 E CB 0.256 30.060 29.700 0.173 0.000 1.030 172 E HN 0.393 nan 8.360 nan 0.000 0.483 173 L N 1.017 122.381 121.223 0.235 0.000 2.543 173 L HA 0.396 4.734 4.340 -0.004 0.000 0.265 173 L C -1.700 175.184 176.870 0.023 0.000 0.945 173 L CA -0.930 53.898 54.840 -0.020 0.000 0.869 173 L CB 2.376 44.218 42.059 -0.362 0.000 1.294 173 L HN -0.089 nan 8.230 nan 0.000 0.405 174 V N 6.214 126.066 119.914 -0.103 0.000 2.394 174 V HA 0.492 4.610 4.120 -0.004 0.000 0.282 174 V C 0.114 176.067 176.094 -0.235 0.000 1.031 174 V CA -0.283 61.913 62.300 -0.173 0.000 0.881 174 V CB 1.447 33.093 31.823 -0.295 0.000 0.982 174 V HN 0.597 nan 8.190 nan 0.000 0.451 175 I N 5.986 126.418 120.570 -0.230 0.000 2.330 175 I HA 0.354 4.521 4.170 -0.004 0.000 0.289 175 I C -0.313 175.665 176.117 -0.231 0.000 1.001 175 I CA -0.370 60.790 61.300 -0.234 0.000 1.193 175 I CB 1.367 39.241 38.000 -0.210 0.000 1.345 175 I HN 0.376 nan 8.210 nan 0.000 0.461 176 L N 6.927 128.023 121.223 -0.212 0.000 2.328 176 L HA 0.405 4.743 4.340 -0.004 0.000 0.280 176 L C 0.730 177.532 176.870 -0.114 0.000 1.111 176 L CA -0.370 54.374 54.840 -0.159 0.000 0.909 176 L CB 0.649 42.641 42.059 -0.111 0.000 1.277 176 L HN 0.675 nan 8.230 nan 0.000 0.433 177 A N 4.722 127.476 122.820 -0.111 0.000 3.056 177 A HA 0.313 4.630 4.320 -0.004 0.000 0.274 177 A C 0.648 178.174 177.584 -0.097 0.000 1.661 177 A CA -0.428 51.532 52.037 -0.128 0.000 1.363 177 A CB -0.402 18.504 19.000 -0.157 0.000 1.139 177 A HN 0.697 nan 8.150 nan 0.000 0.598 178 R N -0.990 119.470 120.500 -0.066 0.000 3.336 178 R HA -0.213 4.124 4.340 -0.004 0.000 0.260 178 R C -0.421 175.907 176.300 0.047 0.000 1.032 178 R CA 0.763 56.849 56.100 -0.024 0.000 0.693 178 R CB -2.854 27.398 30.300 -0.081 0.000 1.134 178 R HN 0.776 nan 8.270 nan 0.000 0.433 182 V N 0.044 119.978 119.914 0.034 0.000 2.508 182 V HA 0.408 4.526 4.120 -0.004 0.000 0.281 182 V C 0.246 176.427 176.094 0.145 0.000 1.041 182 V CA -0.720 61.630 62.300 0.083 0.000 1.016 182 V CB 0.092 31.948 31.823 0.055 0.000 0.984 182 V HN 0.584 nan 8.190 nan 0.000 0.478 183 L N 5.688 127.021 121.223 0.183 0.000 2.456 183 L HA 0.332 4.669 4.340 -0.004 0.000 0.272 183 L C 1.166 178.113 176.870 0.129 0.000 1.189 183 L CA 1.120 56.091 54.840 0.217 0.000 0.846 183 L CB 1.111 43.309 42.059 0.232 0.000 1.111 183 L HN 1.128 nan 8.230 nan 0.000 0.475 184 S N 3.110 118.869 115.700 0.098 0.000 2.608 184 S HA 0.307 4.775 4.470 -0.004 0.000 0.261 184 S C -1.853 172.769 174.600 0.036 0.000 1.314 184 S CA -0.918 57.310 58.200 0.048 0.000 0.992 184 S CB 0.452 63.659 63.200 0.013 0.000 0.935 184 S HN 0.521 nan 8.310 nan 0.000 0.564 185 P HA -0.014 nan 4.420 nan 0.000 0.218 185 P C 0.908 178.211 177.300 0.005 0.000 1.149 185 P CA 1.061 64.173 63.100 0.019 0.000 0.817 185 P CB -0.005 31.704 31.700 0.014 0.000 0.785 186 E N -0.149 120.043 120.200 -0.013 0.000 2.072 186 E HA -0.092 4.255 4.350 -0.004 0.000 0.191 186 E C 2.165 178.734 176.600 -0.051 0.000 0.985 186 E CA 1.446 57.825 56.400 -0.035 0.000 0.801 186 E CB -1.310 28.358 29.700 -0.054 0.000 0.750 186 E HN 0.115 nan 8.360 nan 0.000 0.452 187 A N 1.009 123.795 122.820 -0.057 0.000 1.877 187 A HA -0.227 4.090 4.320 -0.004 0.000 0.216 187 A C 2.348 179.929 177.584 -0.006 0.000 1.186 187 A CA 2.266 54.258 52.037 -0.076 0.000 0.620 187 A CB -1.008 17.968 19.000 -0.040 0.000 0.822 187 A HN 0.348 nan 8.150 nan 0.000 0.443 188 S N 0.445 116.166 115.700 0.034 0.000 2.370 188 S HA -0.066 4.401 4.470 -0.004 0.000 0.226 188 S C 2.108 176.722 174.600 0.024 0.000 1.033 188 S CA 1.540 59.768 58.200 0.047 0.000 1.011 188 S CB -0.834 62.403 63.200 0.061 0.000 0.852 188 S HN 0.960 nan 8.310 nan 0.000 0.457 189 A N 2.361 125.187 122.820 0.010 0.000 1.902 189 A HA -0.004 4.313 4.320 -0.004 0.000 0.217 189 A C 2.398 179.982 177.584 0.000 0.000 1.181 189 A CA 1.280 53.321 52.037 0.007 0.000 0.623 189 A CB -0.590 18.411 19.000 0.002 0.000 0.818 189 A HN 0.564 nan 8.150 nan 0.000 0.443 190 R N -0.746 119.744 120.500 -0.017 0.000 2.148 190 R HA 0.071 4.409 4.340 -0.004 0.000 0.227 190 R C 0.882 177.174 176.300 -0.013 0.000 1.103 190 R CA 0.968 57.059 56.100 -0.013 0.000 0.983 190 R CB -0.261 30.014 30.300 -0.041 0.000 0.874 190 R HN 0.468 nan 8.270 nan 0.000 0.451 191 L N 0.635 121.830 121.223 -0.048 0.000 2.741 191 L HA 0.303 4.641 4.340 -0.004 0.000 0.237 191 L C 0.320 177.184 176.870 -0.009 0.000 1.178 191 L CA -0.683 54.106 54.840 -0.085 0.000 0.973 191 L CB 0.373 42.346 42.059 -0.144 0.000 1.255 191 L HN 0.011 nan 8.230 nan 0.000 0.498 192 A N 0.800 123.627 122.820 0.012 0.000 2.546 192 A HA 0.077 4.395 4.320 -0.004 0.000 0.243 192 A C 0.963 178.540 177.584 -0.010 0.000 1.063 192 A CA 0.164 52.208 52.037 0.012 0.000 0.757 192 A CB -0.125 18.881 19.000 0.009 0.000 0.991 192 A HN 0.665 nan 8.150 nan 0.000 0.503 193 N N 0.770 119.422 118.700 -0.080 0.000 2.815 193 N HA -0.190 4.547 4.740 -0.004 0.000 0.247 193 N C 0.395 175.922 175.510 0.029 0.000 1.030 193 N CA 1.971 54.863 53.050 -0.263 0.000 0.881 193 N CB -0.795 37.561 38.487 -0.218 0.000 1.134 193 N HN 0.861 nan 8.380 nan 0.000 0.582 194 R N -0.923 119.650 120.500 0.122 0.000 2.566 194 R HA 0.513 4.851 4.340 -0.004 0.000 0.388 194 R C -0.183 176.112 176.300 -0.007 0.000 0.989 194 R CA 0.399 56.583 56.100 0.139 0.000 1.164 194 R CB 1.161 31.561 30.300 0.167 0.000 1.459 194 R HN 0.193 nan 8.270 nan 0.000 0.553 195 A N 1.331 124.183 122.820 0.052 0.000 2.374 195 A HA 0.641 4.958 4.320 -0.004 0.000 0.305 195 A C -0.709 176.842 177.584 -0.054 0.000 1.053 195 A CA -0.562 51.435 52.037 -0.067 0.000 0.726 195 A CB 1.097 20.048 19.000 -0.081 0.000 1.229 195 A HN 0.127 nan 8.150 nan 0.000 0.431 196 I N 2.246 122.680 120.570 -0.227 0.000 2.404 196 I HA 0.311 4.478 4.170 -0.004 0.000 0.293 196 I C -0.231 175.694 176.117 -0.319 0.000 0.992 196 I CA -0.632 60.465 61.300 -0.339 0.000 1.149 196 I CB 2.014 39.768 38.000 -0.411 0.000 1.315 196 I HN 0.741 nan 8.210 nan 0.000 0.446 197 N N 5.329 123.764 118.700 -0.442 0.000 2.384 197 N HA 0.666 5.403 4.740 -0.004 0.000 0.301 197 N C -1.457 173.830 175.510 -0.373 0.000 1.133 197 N CA -0.466 52.337 53.050 -0.411 0.000 0.853 197 N CB 1.858 40.037 38.487 -0.515 0.000 1.241 197 N HN 0.487 nan 8.380 nan 0.000 0.502 198 I N 1.484 121.949 120.570 -0.176 0.000 2.582 198 I HA 0.505 4.672 4.170 -0.004 0.000 0.292 198 I C -1.295 174.834 176.117 0.019 0.000 1.066 198 I CA -0.281 60.949 61.300 -0.117 0.000 1.053 198 I CB 1.340 39.278 38.000 -0.104 0.000 1.241 198 I HN 0.895 nan 8.210 nan 0.000 0.421 199 H N 4.154 123.226 119.070 0.003 0.000 3.017 199 H HA 0.526 5.079 4.556 -0.004 0.000 0.346 199 H C -1.227 174.088 175.328 -0.023 0.000 1.286 199 H CA -0.918 55.098 56.048 -0.054 0.000 1.120 199 H CB 0.767 30.497 29.762 -0.053 0.000 1.860 199 H HN 0.643 nan 8.280 nan 0.000 0.542 200 H N 0.653 119.842 119.070 0.198 0.000 2.690 200 H HA 0.615 5.168 4.556 -0.004 0.000 0.365 200 H C -0.881 174.420 175.328 -0.044 0.000 1.142 200 H CA -0.433 55.601 56.048 -0.024 0.000 1.417 200 H CB 0.716 30.424 29.762 -0.090 0.000 1.446 200 H HN 0.499 nan 8.280 nan 0.000 0.599 201 S N 1.641 117.227 115.700 -0.191 0.000 2.571 201 S HA 0.425 4.892 4.470 -0.004 0.000 0.284 201 S C -1.255 173.061 174.600 -0.474 0.000 1.128 201 S CA -0.694 57.410 58.200 -0.161 0.000 0.970 201 S CB 0.944 64.107 63.200 -0.061 0.000 1.039 201 S HN 0.480 nan 8.310 nan 0.000 0.485 202 F N 1.679 121.663 119.950 0.057 0.000 2.579 202 F HA 0.749 5.273 4.527 -0.004 0.000 0.324 202 F C -0.488 175.282 175.800 -0.050 0.000 1.058 202 F CA -1.092 56.931 58.000 0.038 0.000 0.944 202 F CB 1.339 40.432 39.000 0.154 0.000 1.245 202 F HN 0.362 nan 8.300 nan 0.000 0.477 203 L N 5.127 126.447 121.223 0.161 0.000 2.415 203 L HA 0.629 4.966 4.340 -0.004 0.000 0.268 203 L C -2.537 174.340 176.870 0.011 0.000 0.984 203 L CA -1.898 52.957 54.840 0.024 0.000 0.853 203 L CB 0.850 42.924 42.059 0.026 0.000 1.215 203 L HN 0.283 nan 8.230 nan 0.000 0.419 204 P HA 0.290 nan 4.420 nan 0.000 0.275 204 P C -0.034 176.904 177.300 -0.604 0.000 1.266 204 P CA -0.340 62.572 63.100 -0.314 0.000 0.793 204 P CB 0.569 32.072 31.700 -0.329 0.000 1.074 205 G N -0.287 108.254 108.800 -0.433 0.000 2.491 205 G HA2 0.400 4.357 3.960 -0.004 0.000 0.242 205 G HA3 0.400 4.357 3.960 -0.004 0.000 0.242 205 G C -1.090 173.395 174.900 -0.693 0.000 1.266 205 G CA -0.258 44.636 45.100 -0.343 0.000 0.844 205 G HN 0.263 nan 8.290 nan 0.000 0.571 206 F N 0.497 120.426 119.950 -0.035 0.000 2.493 206 F HA 0.448 4.972 4.527 -0.004 0.000 0.329 206 F C 0.605 176.353 175.800 -0.085 0.000 1.126 206 F CA -0.791 57.113 58.000 -0.160 0.000 0.937 206 F CB 2.377 41.115 39.000 -0.437 0.000 1.146 206 F HN 0.187 nan 8.300 nan 0.000 0.442 207 K N 1.715 122.177 120.400 0.104 0.000 2.123 207 K HA 0.760 5.077 4.320 -0.004 0.000 0.259 207 K C 0.388 177.021 176.600 0.055 0.000 0.960 207 K CA -0.371 55.957 56.287 0.068 0.000 0.872 207 K CB 1.814 34.336 32.500 0.037 0.000 1.079 207 K HN 0.866 nan 8.250 nan 0.000 0.440 208 G N 0.902 109.731 108.800 0.049 0.000 2.568 208 G HA2 -0.175 3.783 3.960 -0.004 0.000 0.222 208 G HA3 -0.175 3.783 3.960 -0.004 0.000 0.222 208 G C -0.593 174.323 174.900 0.026 0.000 1.321 208 G CA -0.479 44.641 45.100 0.032 0.000 0.893 208 G HN 0.791 nan 8.290 nan 0.000 0.569 209 A N -0.057 122.768 122.820 0.008 0.000 2.498 209 A HA 0.567 4.885 4.320 -0.004 0.000 0.239 209 A C 1.156 178.725 177.584 -0.025 0.000 1.068 209 A CA 1.461 53.498 52.037 -0.002 0.000 0.766 209 A CB -0.340 18.648 19.000 -0.020 0.000 1.003 209 A HN 1.784 nan 8.150 nan 0.000 0.497 210 K N 1.143 121.543 120.400 0.001 0.000 3.419 210 K HA -0.141 4.177 4.320 -0.004 0.000 0.272 210 K C -1.983 174.590 176.600 -0.044 0.000 0.973 210 K CA 0.590 56.889 56.287 0.021 0.000 0.749 210 K CB -1.059 31.369 32.500 -0.119 0.000 1.403 210 K HN 0.689 nan 8.250 nan 0.000 0.456 211 P HA -0.202 nan 4.420 nan 0.000 0.218 211 P C 0.915 177.738 177.300 -0.795 0.000 1.149 211 P CA 1.359 64.139 63.100 -0.532 0.000 0.817 211 P CB 0.006 31.358 31.700 -0.580 0.000 0.785 212 Y N -0.505 119.638 120.300 -0.262 0.000 2.293 212 Y HA -0.144 4.404 4.550 -0.004 0.000 0.291 212 Y C 2.720 178.487 175.900 -0.221 0.000 1.137 212 Y CA 1.387 59.372 58.100 -0.191 0.000 1.202 212 Y CB -1.389 37.056 38.460 -0.024 0.000 0.990 212 Y HN 0.117 nan 8.280 nan 0.000 0.537 213 H N -0.771 118.256 119.070 -0.073 0.000 2.357 213 H HA -0.119 4.434 4.556 -0.004 0.000 0.301 213 H C 2.043 177.261 175.328 -0.184 0.000 1.082 213 H CA 1.688 57.691 56.048 -0.076 0.000 1.342 213 H CB -0.176 29.547 29.762 -0.065 0.000 1.389 213 H HN 0.362 nan 8.280 nan 0.000 0.511 214 Q N -0.071 119.563 119.800 -0.277 0.000 2.084 214 Q HA -0.125 4.213 4.340 -0.004 0.000 0.202 214 Q C 2.577 178.001 176.000 -0.960 0.000 0.978 214 Q CA 1.177 56.629 55.803 -0.586 0.000 0.844 214 Q CB -0.125 28.146 28.738 -0.778 0.000 0.898 214 Q HN 0.512 nan 8.270 nan 0.000 0.426 215 A N 1.038 123.154 122.820 -1.173 0.000 1.902 215 A HA -0.254 4.064 4.320 -0.004 0.000 0.217 215 A C 1.976 179.409 177.584 -0.252 0.000 1.181 215 A CA 1.671 53.222 52.037 -0.810 0.000 0.623 215 A CB -0.969 17.764 19.000 -0.444 0.000 0.818 215 A HN 0.492 nan 8.150 nan 0.000 0.443 216 H N 0.158 119.100 119.070 -0.214 0.000 2.319 216 H HA -0.130 4.423 4.556 -0.004 0.000 0.299 216 H C 2.205 177.489 175.328 -0.074 0.000 1.092 216 H CA 1.977 57.967 56.048 -0.096 0.000 1.302 216 H CB -0.219 29.483 29.762 -0.100 0.000 1.373 216 H HN 0.399 nan 8.280 nan 0.000 0.497 217 A N 0.837 123.584 122.820 -0.121 0.000 1.969 217 A HA -0.124 4.194 4.320 -0.004 0.000 0.218 217 A C 2.395 179.910 177.584 -0.114 0.000 1.169 217 A CA 1.334 53.307 52.037 -0.106 0.000 0.635 217 A CB -0.375 18.616 19.000 -0.014 0.000 0.810 217 A HN 0.284 nan 8.150 nan 0.000 0.445 218 R N -0.305 120.135 120.500 -0.100 0.000 2.307 218 R HA 0.110 4.447 4.340 -0.004 0.000 0.199 218 R C 1.120 177.419 176.300 -0.001 0.000 1.000 218 R CA 0.352 56.459 56.100 0.011 0.000 1.023 218 R CB -1.155 29.257 30.300 0.186 0.000 0.908 218 R HN 0.797 nan 8.270 nan 0.000 0.473 219 G N 0.845 109.598 108.800 -0.079 0.000 2.295 219 G HA2 -0.260 3.697 3.960 -0.004 0.000 0.287 219 G HA3 -0.260 3.697 3.960 -0.004 0.000 0.287 219 G C 0.190 175.097 174.900 0.011 0.000 1.055 219 G CA 0.390 45.454 45.100 -0.060 0.000 0.922 219 G HN 0.487 nan 8.290 nan 0.000 0.503 220 V N -3.057 116.885 119.914 0.046 0.000 2.963 220 V HA 0.642 4.759 4.120 -0.004 0.000 0.306 220 V C 1.015 177.133 176.094 0.039 0.000 1.077 220 V CA 0.114 62.467 62.300 0.088 0.000 1.124 220 V CB 1.366 33.302 31.823 0.189 0.000 0.987 220 V HN 0.149 nan 8.190 nan 0.000 0.487 221 K N 3.032 123.449 120.400 0.029 0.000 2.413 221 K HA 0.523 4.841 4.320 -0.004 0.000 0.204 221 K C -0.468 176.111 176.600 -0.035 0.000 1.041 221 K CA 0.172 56.451 56.287 -0.014 0.000 1.082 221 K CB 0.335 32.836 32.500 0.001 0.000 0.871 221 K HN 0.737 nan 8.250 nan 0.000 0.535 222 L N 0.888 122.110 121.223 -0.001 0.000 2.434 222 L HA 0.532 4.869 4.340 -0.004 0.000 0.260 222 L C -1.034 175.855 176.870 0.030 0.000 0.983 222 L CA -1.008 53.826 54.840 -0.009 0.000 0.820 222 L CB 2.152 44.212 42.059 0.002 0.000 1.361 222 L HN -0.234 nan 8.230 nan 0.000 0.410 223 I N 1.024 121.590 120.570 -0.006 0.000 2.533 223 I HA 0.680 4.847 4.170 -0.004 0.000 0.290 223 I C 0.192 176.266 176.117 -0.071 0.000 1.056 223 I CA -0.167 61.128 61.300 -0.008 0.000 1.057 223 I CB 1.742 39.770 38.000 0.048 0.000 1.240 223 I HN 0.710 nan 8.210 nan 0.000 0.423 224 G N 3.524 112.228 108.800 -0.161 0.000 2.816 224 G HA2 0.919 4.877 3.960 -0.004 0.000 0.288 224 G HA3 0.919 4.877 3.960 -0.004 0.000 0.288 224 G C -1.675 173.140 174.900 -0.141 0.000 1.334 224 G CA -0.630 44.394 45.100 -0.126 0.000 0.978 224 G HN 0.801 nan 8.290 nan 0.000 0.493 225 A N -0.994 121.764 122.820 -0.103 0.000 2.594 225 A HA 0.841 5.159 4.320 -0.004 0.000 0.295 225 A C -0.787 176.705 177.584 -0.153 0.000 1.071 225 A CA -0.514 51.455 52.037 -0.115 0.000 0.685 225 A CB 1.701 20.663 19.000 -0.064 0.000 1.285 225 A HN 0.890 nan 8.150 nan 0.000 0.405 226 T N 1.227 115.614 114.554 -0.278 0.000 2.879 226 T HA 0.679 5.026 4.350 -0.004 0.000 0.290 226 T C -0.263 174.275 174.700 -0.271 0.000 0.993 226 T CA 0.180 62.116 62.100 -0.273 0.000 0.975 226 T CB 1.506 70.188 68.868 -0.310 0.000 0.981 226 T HN 1.458 nan 8.240 nan 0.000 0.439 227 A N 3.510 126.239 122.820 -0.151 0.000 2.305 227 A HA 0.834 5.152 4.320 -0.004 0.000 0.322 227 A C -0.487 177.042 177.584 -0.093 0.000 1.187 227 A CA -0.595 51.343 52.037 -0.164 0.000 0.825 227 A CB 0.155 19.046 19.000 -0.180 0.000 1.164 227 A HN 1.096 nan 8.150 nan 0.000 0.498 228 H N -0.824 118.141 119.070 -0.175 0.000 3.016 228 H HA 0.706 5.260 4.556 -0.004 0.000 0.362 228 H C -1.421 173.815 175.328 -0.153 0.000 1.233 228 H CA -1.073 54.898 56.048 -0.128 0.000 1.124 228 H CB 0.364 30.130 29.762 0.006 0.000 1.850 228 H HN 0.348 nan 8.280 nan 0.000 0.549 229 F N 1.031 121.053 119.950 0.120 0.000 2.459 229 F HA 0.300 4.825 4.527 -0.004 0.000 0.346 229 F C 0.389 176.281 175.800 0.154 0.000 1.128 229 F CA -0.351 57.689 58.000 0.066 0.000 1.268 229 F CB 0.840 39.896 39.000 0.093 0.000 1.161 229 F HN 0.348 nan 8.300 nan 0.000 0.583 230 V N 2.101 122.176 119.914 0.269 0.000 2.530 230 V HA 0.407 4.524 4.120 -0.004 0.000 0.282 230 V C 0.268 176.483 176.094 0.201 0.000 1.048 230 V CA -0.265 62.164 62.300 0.214 0.000 0.997 230 V CB 0.902 32.788 31.823 0.103 0.000 0.987 230 V HN 0.957 nan 8.190 nan 0.000 0.477 231 T N -0.303 114.364 114.554 0.188 0.000 2.742 231 T HA 0.368 4.715 4.350 -0.004 0.000 0.282 231 T C 0.467 175.227 174.700 0.100 0.000 1.025 231 T CA -0.586 61.589 62.100 0.125 0.000 1.020 231 T CB 1.475 70.410 68.868 0.112 0.000 1.317 231 T HN 0.379 nan 8.240 nan 0.000 0.538 232 D N 0.469 120.912 120.400 0.072 0.000 2.218 232 D HA 0.017 4.654 4.640 -0.004 0.000 0.204 232 D C 0.324 176.656 176.300 0.054 0.000 0.976 232 D CA 1.103 55.137 54.000 0.057 0.000 0.853 232 D CB -0.176 40.648 40.800 0.041 0.000 0.939 232 D HN 0.555 nan 8.370 nan 0.000 0.481 233 D N 0.630 121.061 120.400 0.053 0.000 2.344 233 D HA 0.017 4.654 4.640 -0.004 0.000 0.253 233 D C -0.308 176.010 176.300 0.031 0.000 1.255 233 D CA -0.571 53.449 54.000 0.033 0.000 0.894 233 D CB 0.305 41.118 40.800 0.022 0.000 1.067 233 D HN -0.112 nan 8.370 nan 0.000 0.492 234 L N 4.847 126.084 121.223 0.023 0.000 2.700 234 L HA -0.020 4.318 4.340 -0.004 0.000 0.272 234 L C 0.397 177.247 176.870 -0.032 0.000 1.176 234 L CA 0.619 55.471 54.840 0.019 0.000 0.961 234 L CB -0.276 41.787 42.059 0.007 0.000 1.249 234 L HN 0.438 nan 8.230 nan 0.000 0.487 235 D N 2.173 122.577 120.400 0.007 0.000 3.046 235 D HA -0.209 4.429 4.640 -0.004 0.000 0.210 235 D C -0.214 175.850 176.300 -0.393 0.000 1.124 235 D CA 1.352 55.279 54.000 -0.122 0.000 0.986 235 D CB -0.646 39.916 40.800 -0.397 0.000 1.118 235 D HN 0.699 nan 8.370 nan 0.000 0.416 236 E N -0.747 119.287 120.200 -0.277 0.000 2.212 236 E HA 0.783 5.130 4.350 -0.004 0.000 0.268 236 E C 0.471 176.964 176.600 -0.178 0.000 0.902 236 E CA -0.078 56.169 56.400 -0.255 0.000 0.779 236 E CB 2.090 31.734 29.700 -0.093 0.000 1.172 236 E HN 0.221 nan 8.360 nan 0.000 0.409 237 G N 2.049 110.779 108.800 -0.117 0.000 2.325 237 G HA2 0.262 4.219 3.960 -0.004 0.000 0.297 237 G HA3 0.262 4.219 3.960 -0.004 0.000 0.297 237 G C -2.950 172.045 174.900 0.159 0.000 1.448 237 G CA -1.081 44.095 45.100 0.127 0.000 0.838 237 G HN 0.324 nan 8.290 nan 0.000 0.579 238 P HA 0.182 nan 4.420 nan 0.000 0.256 238 P C 0.226 177.668 177.300 0.236 0.000 1.173 238 P CA 0.182 63.425 63.100 0.239 0.000 0.768 238 P CB 0.212 32.105 31.700 0.320 0.000 0.758 239 I N 4.272 124.925 120.570 0.138 0.000 2.556 239 I HA -0.004 4.163 4.170 -0.004 0.000 0.284 239 I C 1.731 177.880 176.117 0.053 0.000 1.114 239 I CA 0.353 61.706 61.300 0.088 0.000 1.418 239 I CB 0.456 38.481 38.000 0.041 0.000 1.394 239 I HN 0.399 nan 8.210 nan 0.000 0.552 240 I N 3.531 124.090 120.570 -0.018 0.000 2.729 240 I HA 0.103 4.270 4.170 -0.004 0.000 0.256 240 I C 0.568 176.652 176.117 -0.056 0.000 1.115 240 I CA 0.589 61.849 61.300 -0.066 0.000 1.446 240 I CB 0.250 38.127 38.000 -0.205 0.000 1.176 240 I HN 0.545 nan 8.210 nan 0.000 0.446 241 E N 0.469 120.629 120.200 -0.066 0.000 2.366 241 E HA 0.422 4.770 4.350 -0.004 0.000 0.278 241 E C -1.522 175.041 176.600 -0.062 0.000 0.923 241 E CA -0.527 55.838 56.400 -0.058 0.000 0.761 241 E CB 1.603 31.266 29.700 -0.062 0.000 1.231 241 E HN 0.058 nan 8.360 nan 0.000 0.443 242 Q N 1.275 121.044 119.800 -0.052 0.000 2.331 242 Q HA 0.736 5.073 4.340 -0.004 0.000 0.272 242 Q C -1.313 174.659 176.000 -0.046 0.000 1.062 242 Q CA -1.134 54.635 55.803 -0.056 0.000 0.806 242 Q CB 2.756 31.467 28.738 -0.045 0.000 1.312 242 Q HN 0.345 nan 8.270 nan 0.000 0.431 243 V N 1.481 121.365 119.914 -0.050 0.000 2.925 243 V HA 0.705 4.822 4.120 -0.004 0.000 0.311 243 V C -0.646 175.423 176.094 -0.042 0.000 1.104 243 V CA -0.859 61.417 62.300 -0.039 0.000 0.954 243 V CB 2.142 33.944 31.823 -0.033 0.000 1.022 243 V HN 0.636 nan 8.190 nan 0.000 0.427 244 V N 0.353 120.247 119.914 -0.034 0.000 2.962 244 V HA 1.004 5.121 4.120 -0.004 0.000 0.313 244 V C -1.093 174.982 176.094 -0.032 0.000 1.099 244 V CA -0.770 61.508 62.300 -0.036 0.000 0.971 244 V CB 2.113 33.918 31.823 -0.031 0.000 1.028 244 V HN 0.938 nan 8.190 nan 0.000 0.430 245 E N 1.832 122.010 120.200 -0.038 0.000 2.248 245 E HA 0.506 4.853 4.350 -0.004 0.000 0.267 245 E C -0.600 175.959 176.600 -0.069 0.000 0.877 245 E CA -0.716 55.658 56.400 -0.043 0.000 0.759 245 E CB 2.147 31.825 29.700 -0.038 0.000 1.182 245 E HN 0.896 nan 8.360 nan 0.000 0.418 246 R N 2.894 123.350 120.500 -0.072 0.000 2.438 246 R HA 0.513 4.850 4.340 -0.004 0.000 0.287 246 R C -0.381 175.792 176.300 -0.212 0.000 1.077 246 R CA -0.257 55.782 56.100 -0.101 0.000 1.034 246 R CB 0.424 30.688 30.300 -0.060 0.000 0.993 246 R HN 0.445 nan 8.270 nan 0.000 0.459 247 V N 0.038 119.772 119.914 -0.299 0.000 3.167 247 V HA 0.681 4.798 4.120 -0.004 0.000 0.310 247 V C -1.227 174.649 176.094 -0.363 0.000 1.207 247 V CA -0.856 61.043 62.300 -0.667 0.000 1.059 247 V CB 2.103 33.432 31.823 -0.823 0.000 1.079 247 V HN 1.006 nan 8.190 nan 0.000 0.446 248 D N -1.511 118.694 120.400 -0.324 0.000 2.798 248 D HA 0.329 4.967 4.640 -0.004 0.000 0.308 248 D C 0.978 177.252 176.300 -0.044 0.000 1.187 248 D CA 0.157 54.087 54.000 -0.115 0.000 1.033 248 D CB 0.237 40.939 40.800 -0.163 0.000 1.445 248 D HN 0.824 nan 8.370 nan 0.000 0.550 249 H N -0.948 118.184 119.070 0.104 0.000 2.489 249 H HA -0.057 4.497 4.556 -0.004 0.000 0.293 249 H C 1.132 176.549 175.328 0.147 0.000 1.066 249 H CA 1.605 57.705 56.048 0.086 0.000 1.305 249 H CB -0.331 29.457 29.762 0.043 0.000 1.386 249 H HN 0.334 nan 8.280 nan 0.000 0.551 250 S N -0.257 115.362 115.700 -0.135 0.000 2.527 250 S HA -0.045 4.422 4.470 -0.004 0.000 0.222 250 S C 0.190 174.811 174.600 0.036 0.000 0.985 250 S CA -0.533 57.670 58.200 0.004 0.000 0.921 250 S CB -0.635 62.490 63.200 -0.124 0.000 0.772 250 S HN 0.264 nan 8.310 nan 0.000 0.529 251 Y N 3.697 123.984 120.300 -0.021 0.000 2.486 251 Y HA 0.426 4.973 4.550 -0.004 0.000 0.348 251 Y C 1.047 176.985 175.900 0.064 0.000 1.000 251 Y CA -1.050 57.051 58.100 0.003 0.000 1.253 251 Y CB 0.409 38.869 38.460 -0.000 0.000 1.140 251 Y HN 0.151 nan 8.280 nan 0.000 0.526 252 R N 4.670 125.203 120.500 0.055 0.000 2.726 252 R HA 0.140 4.477 4.340 -0.004 0.000 0.272 252 R C -1.688 174.519 176.300 -0.155 0.000 1.097 252 R CA -1.519 54.510 56.100 -0.119 0.000 1.198 252 R CB -0.300 29.896 30.300 -0.174 0.000 1.114 252 R HN 0.331 nan 8.270 nan 0.000 0.550 253 P HA -0.257 nan 4.420 nan 0.000 0.216 253 P C 0.727 177.872 177.300 -0.258 0.000 1.157 253 P CA 1.457 64.328 63.100 -0.380 0.000 0.880 253 P CB 0.084 31.222 31.700 -0.937 0.000 0.791 254 E N 0.039 120.096 120.200 -0.238 0.000 2.204 254 E HA -0.203 4.144 4.350 -0.004 0.000 0.194 254 E C 1.837 178.345 176.600 -0.152 0.000 0.989 254 E CA 1.175 57.470 56.400 -0.176 0.000 0.824 254 E CB -1.010 28.616 29.700 -0.124 0.000 0.756 254 E HN 0.458 nan 8.360 nan 0.000 0.477 255 Q N 0.414 120.155 119.800 -0.098 0.000 2.137 255 Q HA 0.094 4.431 4.340 -0.004 0.000 0.198 255 Q C 2.531 178.572 176.000 0.068 0.000 0.960 255 Q CA 0.582 56.369 55.803 -0.026 0.000 0.847 255 Q CB -0.018 28.690 28.738 -0.051 0.000 0.915 255 Q HN 0.255 nan 8.270 nan 0.000 0.448 256 L N 0.358 121.616 121.223 0.059 0.000 2.046 256 L HA -0.200 4.138 4.340 -0.004 0.000 0.208 256 L C 2.371 179.098 176.870 -0.238 0.000 1.077 256 L CA 0.594 55.473 54.840 0.065 0.000 0.747 256 L CB -0.456 41.727 42.059 0.207 0.000 0.896 256 L HN 0.277 nan 8.230 nan 0.000 0.432 257 L N 0.472 121.321 121.223 -0.623 0.000 2.012 257 L HA -0.187 4.151 4.340 -0.004 0.000 0.210 257 L C 2.656 179.217 176.870 -0.514 0.000 1.073 257 L CA 2.118 56.297 54.840 -1.101 0.000 0.748 257 L CB -0.752 40.873 42.059 -0.723 0.000 0.891 257 L HN 0.145 nan 8.230 nan 0.000 0.431 258 A N -1.123 121.527 122.820 -0.284 0.000 1.940 258 A HA -0.160 4.157 4.320 -0.004 0.000 0.219 258 A C 2.258 179.767 177.584 -0.125 0.000 1.176 258 A CA 2.130 54.059 52.037 -0.180 0.000 0.631 258 A CB -1.137 17.796 19.000 -0.111 0.000 0.814 258 A HN 0.354 nan 8.150 nan 0.000 0.446 259 V N -0.219 119.655 119.914 -0.066 0.000 2.307 259 V HA -0.141 3.977 4.120 -0.004 0.000 0.245 259 V C 2.848 178.929 176.094 -0.022 0.000 1.045 259 V CA 1.842 64.133 62.300 -0.016 0.000 1.024 259 V CB -1.507 30.327 31.823 0.019 0.000 0.651 259 V HN 0.603 nan 8.190 nan 0.000 0.449 260 G N 0.028 108.827 108.800 -0.001 0.000 2.476 260 G HA2 -0.275 3.683 3.960 -0.004 0.000 0.218 260 G HA3 -0.275 3.683 3.960 -0.004 0.000 0.218 260 G C 1.745 176.672 174.900 0.045 0.000 1.164 260 G CA 0.912 46.083 45.100 0.118 0.000 0.768 260 G HN 0.443 nan 8.290 nan 0.000 0.560 261 R N -0.094 120.341 120.500 -0.108 0.000 2.081 261 R HA -0.052 4.286 4.340 -0.004 0.000 0.235 261 R C 2.269 178.506 176.300 -0.105 0.000 1.131 261 R CA 1.283 57.210 56.100 -0.289 0.000 0.960 261 R CB -0.374 29.455 30.300 -0.785 0.000 0.856 261 R HN 0.311 nan 8.270 nan 0.000 0.436 262 D N 0.211 120.563 120.400 -0.081 0.000 2.097 262 D HA -0.116 4.521 4.640 -0.004 0.000 0.195 262 D C 1.763 178.066 176.300 0.004 0.000 0.989 262 D CA 0.966 54.951 54.000 -0.025 0.000 0.827 262 D CB 0.135 40.917 40.800 -0.029 0.000 0.966 262 D HN -0.055 nan 8.370 nan 0.000 0.456 263 V N 0.551 120.466 119.914 0.002 0.000 2.427 263 V HA -0.172 3.946 4.120 -0.004 0.000 0.248 263 V C 2.304 178.405 176.094 0.012 0.000 1.051 263 V CA 1.642 63.943 62.300 0.002 0.000 1.048 263 V CB -0.515 31.302 31.823 -0.010 0.000 0.666 263 V HN 0.237 nan 8.190 nan 0.000 0.456 264 E N -0.512 119.715 120.200 0.046 0.000 2.058 264 E HA -0.255 4.093 4.350 -0.004 0.000 0.194 264 E C 2.320 178.950 176.600 0.050 0.000 0.997 264 E CA 1.896 58.334 56.400 0.063 0.000 0.801 264 E CB -0.351 29.447 29.700 0.164 0.000 0.746 264 E HN 0.617 nan 8.360 nan 0.000 0.450 265 C N 0.479 119.832 119.300 0.088 0.000 2.393 265 C HA -0.181 4.277 4.460 -0.004 0.000 0.276 265 C C 2.638 177.636 174.990 0.013 0.000 1.215 265 C CA 0.458 59.507 59.018 0.052 0.000 1.743 265 C CB -0.762 27.017 27.740 0.066 0.000 2.044 265 C HN 0.461 nan 8.230 nan 0.000 0.464 266 I N 1.046 121.623 120.570 0.011 0.000 2.315 266 I HA -0.133 4.034 4.170 -0.004 0.000 0.248 266 I C 2.349 178.457 176.117 -0.014 0.000 1.117 266 I CA 1.869 63.170 61.300 0.002 0.000 1.404 266 I CB -0.866 37.135 38.000 0.001 0.000 1.071 266 I HN 0.298 nan 8.210 nan 0.000 0.419 267 T N 0.953 115.492 114.554 -0.025 0.000 2.737 267 T HA -0.153 4.195 4.350 -0.004 0.000 0.265 267 T C 1.817 176.479 174.700 -0.064 0.000 1.038 267 T CA 1.759 63.830 62.100 -0.047 0.000 1.144 267 T CB -0.474 68.358 68.868 -0.061 0.000 0.866 267 T HN 0.329 nan 8.240 nan 0.000 0.434 268 L N 1.476 122.660 121.223 -0.065 0.000 2.046 268 L HA 0.121 4.458 4.340 -0.004 0.000 0.208 268 L C 2.602 179.429 176.870 -0.072 0.000 1.077 268 L CA 1.826 56.612 54.840 -0.090 0.000 0.747 268 L CB -1.031 40.972 42.059 -0.094 0.000 0.896 268 L HN 0.219 nan 8.230 nan 0.000 0.432 269 A N -0.481 122.314 122.820 -0.040 0.000 1.933 269 A HA -0.210 4.107 4.320 -0.004 0.000 0.218 269 A C 2.417 179.993 177.584 -0.014 0.000 1.175 269 A CA 1.750 53.776 52.037 -0.019 0.000 0.628 269 A CB -0.524 18.481 19.000 0.008 0.000 0.814 269 A HN 0.511 nan 8.150 nan 0.000 0.444 270 R N -0.642 119.846 120.500 -0.020 0.000 2.075 270 R HA -0.030 4.307 4.340 -0.004 0.000 0.232 270 R C 2.496 178.782 176.300 -0.022 0.000 1.126 270 R CA 1.130 57.222 56.100 -0.014 0.000 0.963 270 R CB -0.424 29.865 30.300 -0.018 0.000 0.858 270 R HN 0.507 nan 8.270 nan 0.000 0.435 271 A N 0.648 123.436 122.820 -0.053 0.000 1.902 271 A HA -0.102 4.215 4.320 -0.004 0.000 0.217 271 A C 2.330 179.890 177.584 -0.040 0.000 1.181 271 A CA 1.281 53.272 52.037 -0.077 0.000 0.623 271 A CB -0.469 18.439 19.000 -0.153 0.000 0.818 271 A HN 0.108 nan 8.150 nan 0.000 0.443 272 V N 0.125 120.010 119.914 -0.048 0.000 2.358 272 V HA -0.247 3.871 4.120 -0.004 0.000 0.246 272 V C 2.527 178.656 176.094 0.057 0.000 1.047 272 V CA 2.344 64.631 62.300 -0.021 0.000 1.035 272 V CB -0.615 31.173 31.823 -0.058 0.000 0.658 272 V HN 0.676 nan 8.190 nan 0.000 0.452 273 K N 0.202 120.624 120.400 0.037 0.000 2.097 273 K HA -0.174 4.144 4.320 -0.004 0.000 0.206 273 K C 2.174 178.810 176.600 0.059 0.000 1.049 273 K CA 1.518 57.834 56.287 0.048 0.000 0.933 273 K CB -0.317 32.202 32.500 0.032 0.000 0.717 273 K HN 0.434 nan 8.250 nan 0.000 0.442 274 A N 0.526 123.379 122.820 0.055 0.000 1.902 274 A HA -0.160 4.157 4.320 -0.004 0.000 0.217 274 A C 1.986 179.607 177.584 0.062 0.000 1.181 274 A CA 1.276 53.344 52.037 0.051 0.000 0.623 274 A CB -0.777 18.245 19.000 0.037 0.000 0.818 274 A HN 0.491 nan 8.150 nan 0.000 0.443 275 F N 1.450 121.378 119.950 -0.036 0.000 2.102 275 F HA -0.155 4.369 4.527 -0.004 0.000 0.298 275 F C 2.047 177.817 175.800 -0.050 0.000 1.105 275 F CA 1.919 59.903 58.000 -0.027 0.000 1.239 275 F CB -0.140 38.849 39.000 -0.018 0.000 0.991 275 F HN 0.353 nan 8.300 nan 0.000 0.474 276 I N -2.237 118.454 120.570 0.202 0.000 2.928 276 I HA -0.050 4.117 4.170 -0.004 0.000 0.266 276 I C 1.166 177.264 176.117 -0.032 0.000 1.234 276 I CA 1.242 62.599 61.300 0.095 0.000 1.483 276 I CB -0.687 37.386 38.000 0.122 0.000 1.097 276 I HN 0.190 nan 8.210 nan 0.000 0.455 277 E N 1.395 121.579 120.200 -0.026 0.000 2.479 277 E HA 0.087 4.434 4.350 -0.004 0.000 0.193 277 E C -0.241 176.325 176.600 -0.057 0.000 1.049 277 E CA -0.283 56.101 56.400 -0.027 0.000 0.870 277 E CB 0.235 29.943 29.700 0.013 0.000 0.944 277 E HN 0.313 nan 8.360 nan 0.000 0.492 278 R N 0.187 120.591 120.500 -0.160 0.000 3.423 278 R HA -0.206 4.131 4.340 -0.004 0.000 0.271 278 R C 0.161 176.390 176.300 -0.117 0.000 1.093 278 R CA 0.489 56.450 56.100 -0.230 0.000 0.730 278 R CB -2.498 27.711 30.300 -0.152 0.000 1.190 278 R HN 0.318 nan 8.270 nan 0.000 0.437 279 R N -0.487 119.975 120.500 -0.064 0.000 2.437 279 R HA 0.225 4.563 4.340 -0.004 0.000 0.257 279 R C 0.490 176.809 176.300 0.031 0.000 0.927 279 R CA 0.136 56.292 56.100 0.094 0.000 1.078 279 R CB 1.158 31.537 30.300 0.131 0.000 1.161 279 R HN 0.045 nan 8.270 nan 0.000 0.529 280 V N 1.152 120.991 119.914 -0.124 0.000 2.540 280 V HA 0.526 4.644 4.120 -0.004 0.000 0.302 280 V C -1.569 174.444 176.094 -0.135 0.000 1.035 280 V CA -0.719 61.571 62.300 -0.016 0.000 0.873 280 V CB 1.281 33.167 31.823 0.105 0.000 0.992 280 V HN -0.059 nan 8.190 nan 0.000 0.428 281 F N 5.887 125.776 119.950 -0.101 0.000 2.532 281 F HA 0.590 5.114 4.527 -0.004 0.000 0.321 281 F C -0.095 175.711 175.800 0.010 0.000 1.089 281 F CA -1.115 56.870 58.000 -0.026 0.000 0.926 281 F CB 1.657 40.652 39.000 -0.007 0.000 1.168 281 F HN 0.186 nan 8.300 nan 0.000 0.459 282 L N 2.516 123.870 121.223 0.218 0.000 2.397 282 L HA 0.197 4.535 4.340 -0.004 0.000 0.271 282 L C 0.018 177.065 176.870 0.295 0.000 1.148 282 L CA 0.193 55.124 54.840 0.152 0.000 0.825 282 L CB 0.612 42.675 42.059 0.007 0.000 1.117 282 L HN 0.668 nan 8.230 nan 0.000 0.456 283 N N 1.633 120.468 118.700 0.224 0.000 2.733 283 N HA 0.359 5.096 4.740 -0.004 0.000 0.271 283 N C 0.374 175.998 175.510 0.189 0.000 1.720 283 N CA 0.630 53.853 53.050 0.290 0.000 0.803 283 N CB 0.685 39.295 38.487 0.205 0.000 1.208 283 N HN 0.854 nan 8.380 nan 0.000 0.498 284 G N 1.900 110.795 108.800 0.158 0.000 2.574 284 G HA2 -0.347 3.611 3.960 -0.004 0.000 0.301 284 G HA3 -0.347 3.611 3.960 -0.004 0.000 0.301 284 G C 0.294 175.255 174.900 0.102 0.000 1.166 284 G CA 0.560 45.728 45.100 0.114 0.000 0.971 284 G HN 0.464 nan 8.290 nan 0.000 0.542 285 D N 2.322 122.778 120.400 0.094 0.000 2.340 285 D HA 0.174 4.812 4.640 -0.004 0.000 0.220 285 D C 1.623 177.983 176.300 0.099 0.000 1.039 285 D CA 1.137 55.191 54.000 0.089 0.000 0.866 285 D CB 0.098 40.940 40.800 0.070 0.000 0.913 285 D HN 0.781 nan 8.370 nan 0.000 0.523 286 R N -0.655 119.909 120.500 0.106 0.000 2.987 286 R HA 0.669 5.006 4.340 -0.004 0.000 0.248 286 R C -0.311 176.056 176.300 0.111 0.000 1.264 286 R CA -0.765 55.394 56.100 0.099 0.000 1.026 286 R CB 0.743 31.086 30.300 0.072 0.000 1.286 286 R HN -0.083 nan 8.270 nan 0.000 0.483 287 T N -2.057 112.542 114.554 0.076 0.000 2.916 287 T HA 0.562 4.910 4.350 -0.004 0.000 0.292 287 T C -0.681 173.954 174.700 -0.108 0.000 1.055 287 T CA -0.802 61.328 62.100 0.050 0.000 1.009 287 T CB 1.872 70.827 68.868 0.145 0.000 1.118 287 T HN 0.277 nan 8.240 nan 0.000 0.497 288 V N 1.930 121.696 119.914 -0.248 0.000 2.398 288 V HA 0.625 4.742 4.120 -0.004 0.000 0.286 288 V C -0.568 175.301 176.094 -0.375 0.000 1.026 288 V CA -0.630 61.368 62.300 -0.502 0.000 0.868 288 V CB 1.528 32.733 31.823 -1.030 0.000 0.982 288 V HN 0.868 nan 8.190 nan 0.000 0.443 289 V N 5.751 125.461 119.914 -0.341 0.000 2.419 289 V HA 0.458 4.576 4.120 -0.004 0.000 0.287 289 V C -0.622 175.412 176.094 -0.099 0.000 1.017 289 V CA -0.551 61.644 62.300 -0.174 0.000 0.844 289 V CB 1.270 33.051 31.823 -0.068 0.000 1.011 289 V HN 0.608 nan 8.190 nan 0.000 0.429 290 F N 2.302 122.266 119.950 0.024 0.000 2.389 290 F HA 0.473 4.997 4.527 -0.005 0.000 0.337 290 F C 0.963 176.769 175.800 0.010 0.000 1.112 290 F CA -0.524 57.477 58.000 0.001 0.000 1.192 290 F CB 0.639 39.674 39.000 0.059 0.000 1.185 290 F HN 0.455 nan 8.300 nan 0.000 0.552 291 Q N 0.000 119.920 119.800 0.201 0.000 2.315 291 Q HA 0.000 4.337 4.340 -0.004 0.000 0.214 291 Q CA 0.000 55.864 55.803 0.101 0.000 1.022 291 Q CB 0.000 28.772 28.738 0.056 0.000 1.108 291 Q HN 0.000 nan 8.270 nan 0.000 0.481