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 2pcp_1_C DATA FIRST_RESID 1 DATA SEQUENCE DVLMTQTPLS LPVSLGDQAS IScRSSSNGN TYLEWYLQKP GQSPKLLIYK DATA SEQUENCE VTNRFSGVPD RFSGSGSGTD FTLKISRVEA EDLGVYYcFQ GTHAPYTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.270 176.300 -0.049 0.000 2.045 1 D CA 0.000 53.962 54.000 -0.064 0.000 0.868 1 D CB 0.000 40.767 40.800 -0.056 0.000 0.688 2 V N 0.748 120.638 119.914 -0.041 0.000 2.405 2 V HA 0.290 4.410 4.120 -0.000 0.000 0.264 2 V C 0.200 176.306 176.094 0.020 0.000 1.048 2 V CA -0.492 61.810 62.300 0.003 0.000 0.966 2 V CB -0.280 31.585 31.823 0.070 0.000 1.015 2 V HN 0.406 nan 8.190 nan 0.000 0.477 3 L N 4.098 125.338 121.223 0.028 0.000 2.276 3 L HA 0.678 5.018 4.340 -0.000 0.000 0.286 3 L C -0.127 176.778 176.870 0.057 0.000 1.061 3 L CA -0.293 54.573 54.840 0.043 0.000 0.807 3 L CB 0.789 42.871 42.059 0.038 0.000 1.177 3 L HN 0.314 nan 8.230 nan 0.000 0.429 4 M N 2.866 122.507 119.600 0.068 0.000 2.144 4 M HA 0.369 4.849 4.480 -0.000 0.000 0.356 4 M C -0.224 176.130 176.300 0.091 0.000 1.217 4 M CA 0.176 55.520 55.300 0.074 0.000 1.087 4 M CB 1.036 33.673 32.600 0.062 0.000 1.609 4 M HN 0.740 nan 8.290 nan 0.000 0.467 5 T N 3.890 118.501 114.554 0.095 0.000 2.829 5 T HA 0.468 4.818 4.350 -0.000 0.000 0.280 5 T C -0.293 174.480 174.700 0.122 0.000 0.999 5 T CA -0.587 61.572 62.100 0.100 0.000 0.983 5 T CB 1.786 70.705 68.868 0.084 0.000 0.968 5 T HN 0.481 nan 8.240 nan 0.000 0.446 6 Q N 1.739 121.617 119.800 0.130 0.000 2.337 6 Q HA 0.562 4.902 4.340 -0.000 0.000 0.266 6 Q C -0.963 175.124 176.000 0.145 0.000 1.023 6 Q CA -0.713 55.189 55.803 0.166 0.000 0.829 6 Q CB 2.270 31.119 28.738 0.186 0.000 1.306 6 Q HN 0.563 nan 8.270 nan 0.000 0.449 7 T N 3.623 118.272 114.554 0.160 0.000 2.879 7 T HA 0.490 4.840 4.350 -0.000 0.000 0.290 7 T C -2.496 172.279 174.700 0.125 0.000 0.993 7 T CA -1.227 60.946 62.100 0.120 0.000 0.975 7 T CB 1.827 70.754 68.868 0.098 0.000 0.981 7 T HN 0.384 nan 8.240 nan 0.000 0.439 8 P HA 0.392 nan 4.420 nan 0.000 0.287 8 P C 0.852 178.207 177.300 0.092 0.000 1.296 8 P CA -0.890 62.261 63.100 0.085 0.000 0.811 8 P CB 1.060 32.801 31.700 0.069 0.000 1.211 9 L N -1.303 119.963 121.223 0.072 0.000 2.072 9 L HA 0.101 4.441 4.340 -0.000 0.000 0.205 9 L C 0.950 177.856 176.870 0.059 0.000 1.079 9 L CA 1.197 56.075 54.840 0.064 0.000 0.752 9 L CB -1.302 40.787 42.059 0.050 0.000 0.906 9 L HN 0.269 nan 8.230 nan 0.000 0.436 10 S N 0.113 115.848 115.700 0.058 0.000 2.536 10 S HA 0.687 5.157 4.470 -0.000 0.000 0.287 10 S C -0.928 173.712 174.600 0.068 0.000 1.101 10 S CA -0.693 57.541 58.200 0.058 0.000 0.950 10 S CB 2.535 65.762 63.200 0.045 0.000 1.056 10 S HN 0.174 nan 8.310 nan 0.000 0.481 11 L N 2.638 123.909 121.223 0.080 0.000 2.454 11 L HA 0.555 4.895 4.340 -0.000 0.000 0.258 11 L C -2.967 173.952 176.870 0.081 0.000 1.025 11 L CA -1.762 53.127 54.840 0.081 0.000 0.901 11 L CB 1.594 43.713 42.059 0.099 0.000 1.210 11 L HN 0.429 nan 8.230 nan 0.000 0.457 12 P HA 0.339 nan 4.420 nan 0.000 0.291 12 P C -1.099 176.239 177.300 0.065 0.000 1.378 12 P CA -0.225 62.923 63.100 0.080 0.000 0.853 12 P CB 1.310 33.063 31.700 0.089 0.000 1.002 13 V N 0.732 120.681 119.914 0.058 0.000 2.789 13 V HA 0.617 4.737 4.120 -0.000 0.000 0.311 13 V C -0.061 176.045 176.094 0.020 0.000 1.073 13 V CA -0.990 61.332 62.300 0.036 0.000 0.921 13 V CB 1.757 33.597 31.823 0.029 0.000 1.009 13 V HN 0.356 nan 8.190 nan 0.000 0.426 14 S N 4.449 120.152 115.700 0.004 0.000 2.562 14 S HA 0.343 4.813 4.470 -0.000 0.000 0.281 14 S C 0.145 174.728 174.600 -0.027 0.000 1.333 14 S CA -0.503 57.684 58.200 -0.021 0.000 1.052 14 S CB 0.714 63.902 63.200 -0.021 0.000 0.884 14 S HN 1.031 nan 8.310 nan 0.000 0.506 15 L N 3.155 124.351 121.223 -0.045 0.000 2.660 15 L HA 0.250 4.590 4.340 -0.000 0.000 0.272 15 L C 1.178 178.025 176.870 -0.039 0.000 1.194 15 L CA 1.065 55.880 54.840 -0.042 0.000 0.945 15 L CB -0.797 41.228 42.059 -0.056 0.000 1.212 15 L HN 1.120 nan 8.230 nan 0.000 0.490 16 G N 2.821 111.599 108.800 -0.037 0.000 2.179 16 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.220 16 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.220 16 G C -0.006 174.871 174.900 -0.039 0.000 0.990 16 G CA 0.085 45.160 45.100 -0.042 0.000 0.646 16 G HN 0.679 nan 8.290 nan 0.000 0.517 17 D N 0.466 120.848 120.400 -0.030 0.000 2.354 17 D HA 0.526 5.166 4.640 -0.000 0.000 0.247 17 D C 0.645 176.926 176.300 -0.031 0.000 1.138 17 D CA 0.068 54.053 54.000 -0.025 0.000 0.958 17 D CB 0.477 41.270 40.800 -0.012 0.000 1.144 17 D HN 0.199 nan 8.370 nan 0.000 0.458 18 Q N 0.615 120.397 119.800 -0.030 0.000 2.322 18 Q HA 0.531 4.871 4.340 -0.000 0.000 0.256 18 Q C -0.996 174.986 176.000 -0.031 0.000 0.960 18 Q CA -0.567 55.213 55.803 -0.039 0.000 0.934 18 Q CB 1.613 30.328 28.738 -0.038 0.000 1.200 18 Q HN 0.427 nan 8.270 nan 0.000 0.435 19 A N 2.339 125.136 122.820 -0.039 0.000 2.312 19 A HA 0.635 4.955 4.320 -0.000 0.000 0.328 19 A C -0.520 177.023 177.584 -0.070 0.000 1.158 19 A CA -0.452 51.564 52.037 -0.035 0.000 0.821 19 A CB 1.686 20.675 19.000 -0.018 0.000 1.170 19 A HN 0.521 nan 8.150 nan 0.000 0.490 20 S N 1.077 116.742 115.700 -0.059 0.000 2.736 20 S HA 0.624 5.094 4.470 -0.000 0.000 0.285 20 S C -1.191 173.374 174.600 -0.057 0.000 1.163 20 S CA -0.395 57.758 58.200 -0.078 0.000 1.025 20 S CB 0.144 63.318 63.200 -0.042 0.000 1.030 20 S HN 0.524 nan 8.310 nan 0.000 0.486 21 I N 3.569 124.067 120.570 -0.120 0.000 2.447 21 I HA 0.433 4.603 4.170 -0.000 0.000 0.287 21 I C -0.056 176.113 176.117 0.087 0.000 1.023 21 I CA -0.402 60.885 61.300 -0.021 0.000 1.083 21 I CB 2.216 40.151 38.000 -0.108 0.000 1.245 21 I HN 0.413 nan 8.210 nan 0.000 0.434 22 S N 3.865 119.713 115.700 0.248 0.000 2.638 22 S HA 0.566 5.036 4.470 -0.000 0.000 0.298 22 S C -0.907 173.969 174.600 0.460 0.000 1.111 22 S CA -0.678 57.733 58.200 0.352 0.000 1.027 22 S CB 2.150 65.465 63.200 0.192 0.000 1.064 22 S HN 0.723 nan 8.310 nan 0.000 0.525 23 c N 2.310 121.178 118.600 0.447 0.000 2.381 23 c HA 0.621 5.191 4.570 -0.000 0.000 0.328 23 c C -0.775 173.479 174.090 0.274 0.000 1.190 23 c CA -0.637 55.870 56.329 0.296 0.000 1.369 23 c CB -0.331 42.275 42.510 0.160 0.000 2.029 23 c HN 0.971 nan 8.230 nan 0.000 0.448 24 R N 3.832 124.437 120.500 0.176 0.000 2.460 24 R HA 0.688 5.027 4.340 -0.000 0.000 0.303 24 R C -0.436 175.940 176.300 0.126 0.000 0.968 24 R CA -0.197 55.974 56.100 0.118 0.000 0.889 24 R CB 1.705 32.051 30.300 0.078 0.000 1.123 24 R HN 0.674 nan 8.270 nan 0.000 0.455 25 S N 0.489 116.263 115.700 0.123 0.000 2.509 25 S HA 0.120 4.590 4.470 -0.000 0.000 0.297 25 S C 0.981 175.628 174.600 0.078 0.000 1.118 25 S CA -0.835 57.441 58.200 0.126 0.000 1.074 25 S CB 1.856 65.174 63.200 0.197 0.000 1.038 25 S HN 0.750 nan 8.310 nan 0.000 0.498 26 S N 2.186 117.925 115.700 0.064 0.000 2.370 26 S HA -0.149 4.321 4.470 -0.000 0.000 0.226 26 S C 1.542 176.163 174.600 0.035 0.000 1.033 26 S CA 1.476 59.699 58.200 0.038 0.000 1.011 26 S CB -0.324 62.889 63.200 0.022 0.000 0.852 26 S HN 0.858 nan 8.310 nan 0.000 0.457 27 S N 1.059 116.801 115.700 0.070 0.000 2.648 27 S HA 0.110 4.580 4.470 -0.000 0.000 0.270 27 S C 0.948 175.584 174.600 0.060 0.000 1.080 27 S CA 0.082 58.318 58.200 0.061 0.000 1.159 27 S CB -0.540 62.693 63.200 0.054 0.000 1.091 27 S HN 0.553 nan 8.310 nan 0.000 0.605 28 N N 2.253 121.001 118.700 0.079 0.000 2.314 28 N HA 0.248 4.988 4.740 -0.000 0.000 0.200 28 N C 1.091 176.634 175.510 0.055 0.000 1.135 28 N CA 0.588 53.681 53.050 0.073 0.000 0.835 28 N CB -0.418 38.127 38.487 0.098 0.000 0.989 28 N HN 0.730 nan 8.380 nan 0.000 0.478 29 G N 0.035 108.863 108.800 0.047 0.000 2.295 29 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.287 29 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.287 29 G C -0.784 174.108 174.900 -0.014 0.000 1.055 29 G CA 0.051 45.164 45.100 0.022 0.000 0.922 29 G HN 0.612 nan 8.290 nan 0.000 0.503 30 N N -0.501 118.172 118.700 -0.044 0.000 2.240 30 N HA 0.582 5.321 4.740 -0.000 0.000 0.302 30 N C -0.747 174.594 175.510 -0.281 0.000 1.106 30 N CA -0.529 52.394 53.050 -0.212 0.000 0.778 30 N CB 1.513 39.788 38.487 -0.354 0.000 1.431 30 N HN 0.122 nan 8.380 nan 0.000 0.479 31 T N 1.277 115.640 114.554 -0.317 0.000 2.772 31 T HA 0.272 4.622 4.350 -0.000 0.000 0.288 31 T C -0.667 173.798 174.700 -0.392 0.000 0.994 31 T CA -0.401 61.564 62.100 -0.225 0.000 0.951 31 T CB 0.099 68.940 68.868 -0.044 0.000 0.933 31 T HN 0.294 nan 8.240 nan 0.000 0.447 32 Y N 3.435 123.645 120.300 -0.150 0.000 2.636 32 Y HA 0.493 5.043 4.550 -0.000 0.000 0.341 32 Y C -0.013 175.720 175.900 -0.279 0.000 1.169 32 Y CA -1.065 56.936 58.100 -0.165 0.000 1.498 32 Y CB 0.128 38.490 38.460 -0.164 0.000 1.362 32 Y HN 0.522 nan 8.280 nan 0.000 0.494 33 L N 3.157 124.248 121.223 -0.221 0.000 2.409 33 L HA 0.583 4.923 4.340 -0.000 0.000 0.272 33 L C -1.034 175.731 176.870 -0.175 0.000 0.980 33 L CA -0.383 54.233 54.840 -0.374 0.000 0.826 33 L CB 1.581 43.166 42.059 -0.790 0.000 1.268 33 L HN 0.398 nan 8.230 nan 0.000 0.407 34 E N 3.433 123.558 120.200 -0.125 0.000 2.277 34 E HA 0.433 4.783 4.350 -0.000 0.000 0.266 34 E C -1.872 174.678 176.600 -0.082 0.000 0.901 34 E CA -0.555 55.862 56.400 0.028 0.000 0.782 34 E CB 1.909 31.741 29.700 0.220 0.000 1.228 34 E HN 0.516 nan 8.360 nan 0.000 0.424 35 W N 1.077 122.404 121.300 0.045 0.000 2.702 35 W HA 0.416 5.076 4.660 -0.000 0.000 0.331 35 W C -0.999 175.533 176.519 0.022 0.000 1.049 35 W CA -0.357 57.053 57.345 0.107 0.000 1.230 35 W CB 1.166 30.637 29.460 0.018 0.000 1.408 35 W HN 0.449 nan 8.180 nan 0.000 0.492 36 Y N 2.647 123.196 120.300 0.415 0.000 2.524 36 Y HA 0.654 5.204 4.550 -0.000 0.000 0.344 36 Y C -0.697 175.428 175.900 0.376 0.000 1.012 36 Y CA -1.272 57.019 58.100 0.319 0.000 1.068 36 Y CB 1.897 40.537 38.460 0.299 0.000 1.249 36 Y HN 0.145 nan 8.280 nan 0.000 0.468 37 L N 2.728 124.175 121.223 0.372 0.000 2.356 37 L HA 0.516 4.856 4.340 -0.000 0.000 0.277 37 L C -1.172 175.772 176.870 0.123 0.000 0.996 37 L CA -0.680 54.256 54.840 0.160 0.000 0.822 37 L CB 1.869 43.961 42.059 0.054 0.000 1.256 37 L HN 0.717 nan 8.230 nan 0.000 0.413 38 Q N 3.852 123.672 119.800 0.032 0.000 2.401 38 Q HA 0.436 4.776 4.340 -0.000 0.000 0.260 38 Q C -1.190 174.784 176.000 -0.044 0.000 1.034 38 Q CA -0.607 55.241 55.803 0.075 0.000 0.737 38 Q CB 0.927 29.828 28.738 0.271 0.000 1.227 38 Q HN 0.616 nan 8.270 nan 0.000 0.488 39 K N 4.284 124.666 120.400 -0.030 0.000 2.172 39 K HA 0.419 4.739 4.320 -0.000 0.000 0.276 39 K C -2.449 174.147 176.600 -0.007 0.000 1.013 39 K CA -1.788 54.476 56.287 -0.038 0.000 0.913 39 K CB 0.995 33.482 32.500 -0.021 0.000 1.055 39 K HN 0.385 nan 8.250 nan 0.000 0.461 40 P HA -0.069 nan 4.420 nan 0.000 0.270 40 P C 0.643 177.949 177.300 0.009 0.000 1.221 40 P CA 0.595 63.700 63.100 0.008 0.000 0.788 40 P CB 0.441 32.149 31.700 0.013 0.000 0.904 41 G N -0.456 108.351 108.800 0.010 0.000 2.212 41 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.266 41 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.266 41 G C -0.138 174.766 174.900 0.008 0.000 0.978 41 G CA 0.609 45.714 45.100 0.008 0.000 0.632 41 G HN 0.800 nan 8.290 nan 0.000 0.537 42 Q N -0.452 119.354 119.800 0.010 0.000 2.511 42 Q HA 0.694 5.034 4.340 -0.000 0.000 0.289 42 Q C -0.030 175.979 176.000 0.014 0.000 1.021 42 Q CA -0.392 55.419 55.803 0.013 0.000 0.785 42 Q CB 1.128 29.878 28.738 0.020 0.000 1.472 42 Q HN 0.777 nan 8.270 nan 0.000 0.411 43 S N 0.022 115.728 115.700 0.010 0.000 2.584 43 S HA 0.379 4.849 4.470 -0.000 0.000 0.270 43 S C -2.315 172.305 174.600 0.033 0.000 1.346 43 S CA -0.826 57.374 58.200 0.000 0.000 1.018 43 S CB -0.142 63.054 63.200 -0.006 0.000 0.899 43 S HN 0.460 nan 8.310 nan 0.000 0.542 44 P HA 0.316 nan 4.420 nan 0.000 0.271 44 P C -0.757 176.689 177.300 0.244 0.000 1.220 44 P CA -0.235 62.942 63.100 0.129 0.000 0.768 44 P CB 0.374 32.057 31.700 -0.028 0.000 0.848 45 K N 2.273 122.826 120.400 0.255 0.000 2.118 45 K HA 0.565 4.885 4.320 -0.000 0.000 0.254 45 K C -0.634 175.942 176.600 -0.040 0.000 0.961 45 K CA -0.853 55.506 56.287 0.121 0.000 0.876 45 K CB 0.905 33.451 32.500 0.076 0.000 1.077 45 K HN 0.244 nan 8.250 nan 0.000 0.440 46 L N 3.297 124.304 121.223 -0.360 0.000 2.275 46 L HA 0.301 4.641 4.340 -0.000 0.000 0.288 46 L C -0.291 176.410 176.870 -0.281 0.000 1.046 46 L CA 0.197 54.620 54.840 -0.696 0.000 0.805 46 L CB 0.545 41.993 42.059 -1.018 0.000 1.193 46 L HN 0.695 nan 8.230 nan 0.000 0.426 47 L N 4.470 125.599 121.223 -0.157 0.000 2.630 47 L HA 0.338 4.678 4.340 -0.000 0.000 0.180 47 L C -0.125 176.797 176.870 0.086 0.000 1.221 47 L CA -0.271 54.556 54.840 -0.022 0.000 0.853 47 L CB -0.114 41.825 42.059 -0.200 0.000 1.172 47 L HN 0.347 nan 8.230 nan 0.000 0.508 48 I N 0.796 121.415 120.570 0.082 0.000 2.377 48 I HA 0.262 4.432 4.170 -0.000 0.000 0.293 48 I C -0.844 175.373 176.117 0.167 0.000 0.987 48 I CA -0.598 60.774 61.300 0.119 0.000 1.185 48 I CB 0.933 39.021 38.000 0.146 0.000 1.341 48 I HN 0.132 nan 8.210 nan 0.000 0.455 49 Y N 3.280 123.623 120.300 0.071 0.000 2.462 49 Y HA 0.581 5.131 4.550 -0.000 0.000 0.346 49 Y C 0.259 176.172 175.900 0.021 0.000 0.976 49 Y CA -1.973 56.148 58.100 0.035 0.000 1.044 49 Y CB 1.309 39.787 38.460 0.031 0.000 1.230 49 Y HN 0.639 nan 8.280 nan 0.000 0.455 50 K N 3.215 123.704 120.400 0.148 0.000 3.239 50 K HA -0.206 4.114 4.320 -0.000 0.000 0.270 50 K C 0.144 176.691 176.600 -0.088 0.000 1.083 50 K CA 0.821 57.098 56.287 -0.017 0.000 0.782 50 K CB -1.187 31.341 32.500 0.046 0.000 1.290 50 K HN 0.947 nan 8.250 nan 0.000 0.474 51 V N -3.714 116.161 119.914 -0.065 0.000 0.524 51 V HA -0.515 3.605 4.120 -0.000 0.000 0.092 51 V C 1.668 177.799 176.094 0.061 0.000 2.204 51 V CA 3.005 65.308 62.300 0.004 0.000 3.556 51 V CB -1.750 30.091 31.823 0.029 0.000 0.846 51 V HN 0.834 nan 8.190 nan 0.000 0.884 52 T N -3.787 110.753 114.554 -0.024 0.000 3.019 52 T HA 0.201 4.551 4.350 -0.000 0.000 0.247 52 T C 0.541 175.159 174.700 -0.136 0.000 0.992 52 T CA 0.545 62.618 62.100 -0.045 0.000 1.036 52 T CB -0.100 68.746 68.868 -0.036 0.000 1.063 52 T HN 0.540 nan 8.240 nan 0.000 0.476 53 N N 2.505 121.040 118.700 -0.274 0.000 2.407 53 N HA 0.080 4.820 4.740 -0.000 0.000 0.250 53 N C -0.260 174.951 175.510 -0.499 0.000 1.236 53 N CA 0.252 53.014 53.050 -0.480 0.000 0.879 53 N CB 0.840 38.828 38.487 -0.831 0.000 1.088 53 N HN 0.404 nan 8.380 nan 0.000 0.450 54 R N 1.925 122.255 120.500 -0.283 0.000 2.532 54 R HA 0.218 4.558 4.340 -0.000 0.000 0.295 54 R C -0.658 175.709 176.300 0.111 0.000 0.968 54 R CA -0.621 55.447 56.100 -0.053 0.000 0.916 54 R CB 0.657 30.968 30.300 0.020 0.000 1.124 54 R HN 0.325 nan 8.270 nan 0.000 0.463 55 F N 2.682 122.707 119.950 0.125 0.000 2.578 55 F HA -0.000 4.527 4.527 -0.000 0.000 0.376 55 F C 0.563 176.451 175.800 0.146 0.000 1.085 55 F CA 0.573 58.712 58.000 0.233 0.000 1.260 55 F CB 0.918 40.008 39.000 0.151 0.000 1.095 55 F HN 0.439 nan 8.300 nan 0.000 0.573 56 S N 4.488 119.915 115.700 -0.454 0.000 2.671 56 S HA 0.407 4.877 4.470 -0.000 0.000 0.331 56 S C 0.790 175.113 174.600 -0.462 0.000 1.182 56 S CA 0.815 58.794 58.200 -0.368 0.000 1.276 56 S CB -0.972 62.030 63.200 -0.329 0.000 1.360 56 S HN 1.143 nan 8.310 nan 0.000 0.563 57 G N 3.475 112.170 108.800 -0.176 0.000 3.617 57 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.217 57 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.217 57 G C -0.117 174.825 174.900 0.070 0.000 0.967 57 G CA -0.072 44.992 45.100 -0.061 0.000 0.878 57 G HN 0.647 nan 8.290 nan 0.000 0.439 58 V N 3.299 123.291 119.914 0.130 0.000 2.775 58 V HA 0.439 4.559 4.120 -0.000 0.000 0.299 58 V C -1.496 174.710 176.094 0.187 0.000 1.062 58 V CA -0.933 61.500 62.300 0.222 0.000 1.063 58 V CB 1.344 33.333 31.823 0.276 0.000 0.994 58 V HN 0.163 nan 8.190 nan 0.000 0.483 59 P HA 0.126 nan 4.420 nan 0.000 0.272 59 P C 0.154 177.461 177.300 0.011 0.000 1.240 59 P CA -0.263 62.880 63.100 0.071 0.000 0.791 59 P CB 0.387 32.075 31.700 -0.021 0.000 0.978 60 D N 0.224 120.592 120.400 -0.053 0.000 2.310 60 D HA -0.179 4.461 4.640 -0.000 0.000 0.212 60 D C 1.318 177.546 176.300 -0.120 0.000 0.965 60 D CA 0.667 54.629 54.000 -0.064 0.000 0.879 60 D CB -0.381 40.384 40.800 -0.057 0.000 0.921 60 D HN 0.369 nan 8.370 nan 0.000 0.510 61 R N -0.335 120.015 120.500 -0.251 0.000 2.236 61 R HA 0.057 4.397 4.340 -0.000 0.000 0.208 61 R C -0.231 175.863 176.300 -0.344 0.000 1.036 61 R CA 0.176 56.072 56.100 -0.340 0.000 1.001 61 R CB -0.387 29.623 30.300 -0.483 0.000 0.896 61 R HN 0.048 nan 8.270 nan 0.000 0.464 62 F N 2.608 122.515 119.950 -0.072 0.000 2.375 62 F HA 0.298 4.825 4.527 -0.000 0.000 0.362 62 F C 0.345 176.078 175.800 -0.112 0.000 1.129 62 F CA -1.009 56.926 58.000 -0.108 0.000 1.154 62 F CB 1.142 40.102 39.000 -0.068 0.000 1.205 62 F HN 0.066 nan 8.300 nan 0.000 0.513 63 S N 1.773 117.494 115.700 0.036 0.000 2.570 63 S HA 0.956 5.425 4.470 -0.000 0.000 0.286 63 S C -0.501 174.047 174.600 -0.086 0.000 1.099 63 S CA -0.751 57.433 58.200 -0.026 0.000 0.913 63 S CB 2.034 65.211 63.200 -0.038 0.000 1.085 63 S HN 0.776 nan 8.310 nan 0.000 0.480 64 G N 0.497 109.264 108.800 -0.055 0.000 2.542 64 G HA2 0.692 4.652 3.960 -0.000 0.000 0.311 64 G HA3 0.692 4.652 3.960 -0.000 0.000 0.311 64 G C -0.797 174.126 174.900 0.038 0.000 1.298 64 G CA -0.565 44.516 45.100 -0.032 0.000 0.973 64 G HN 1.531 nan 8.290 nan 0.000 0.487 65 S N -0.098 115.658 115.700 0.092 0.000 2.579 65 S HA 0.953 5.423 4.470 -0.000 0.000 0.272 65 S C -0.244 174.477 174.600 0.201 0.000 1.141 65 S CA -0.138 58.128 58.200 0.110 0.000 0.843 65 S CB 2.055 65.281 63.200 0.043 0.000 1.122 65 S HN 2.078 nan 8.310 nan 0.000 0.468 66 G N 0.178 109.084 108.800 0.178 0.000 2.495 66 G HA2 0.624 4.584 3.960 -0.000 0.000 0.294 66 G HA3 0.624 4.584 3.960 -0.000 0.000 0.294 66 G C -1.362 173.522 174.900 -0.026 0.000 1.397 66 G CA -0.197 44.966 45.100 0.106 0.000 0.790 66 G HN 1.869 nan 8.290 nan 0.000 0.486 67 S N -0.793 114.742 115.700 -0.275 0.000 2.737 67 S HA 0.599 5.069 4.470 -0.000 0.000 0.269 67 S C 1.102 175.508 174.600 -0.324 0.000 1.150 67 S CA 0.517 58.603 58.200 -0.190 0.000 1.077 67 S CB 1.025 64.150 63.200 -0.125 0.000 1.075 67 S HN 2.744 nan 8.310 nan 0.000 0.476 68 G N 3.911 112.624 108.800 -0.146 0.000 3.947 68 G HA2 -0.495 3.465 3.960 -0.000 0.000 0.365 68 G HA3 -0.495 3.465 3.960 -0.000 0.000 0.365 68 G C 1.185 175.988 174.900 -0.162 0.000 1.532 68 G CA 2.151 47.223 45.100 -0.046 0.000 1.426 68 G HN 1.902 nan 8.290 nan 0.000 0.794 69 T N -2.265 112.135 114.554 -0.257 0.000 3.040 69 T HA 0.390 4.739 4.350 -0.000 0.000 0.250 69 T C 0.256 174.742 174.700 -0.356 0.000 1.058 69 T CA 0.964 62.953 62.100 -0.185 0.000 0.988 69 T CB 0.523 69.363 68.868 -0.047 0.000 0.993 69 T HN 0.465 nan 8.240 nan 0.000 0.519 70 D N 1.015 121.029 120.400 -0.643 0.000 2.481 70 D HA 0.457 5.097 4.640 -0.000 0.000 0.246 70 D C -1.421 174.480 176.300 -0.665 0.000 1.109 70 D CA -0.345 53.394 54.000 -0.435 0.000 0.845 70 D CB 1.521 42.200 40.800 -0.202 0.000 1.160 70 D HN 0.212 nan 8.370 nan 0.000 0.534 71 F N 0.339 120.374 119.950 0.142 0.000 2.546 71 F HA 0.446 4.973 4.527 -0.000 0.000 0.320 71 F C 0.546 176.536 175.800 0.317 0.000 1.076 71 F CA -0.594 57.538 58.000 0.220 0.000 0.928 71 F CB 2.261 41.415 39.000 0.257 0.000 1.189 71 F HN -0.087 nan 8.300 nan 0.000 0.465 72 T N 3.177 117.969 114.554 0.397 0.000 2.928 72 T HA 0.473 4.823 4.350 -0.000 0.000 0.296 72 T C -1.411 173.194 174.700 -0.158 0.000 1.000 72 T CA -0.453 61.730 62.100 0.139 0.000 0.989 72 T CB 1.599 70.486 68.868 0.033 0.000 1.005 72 T HN 0.509 nan 8.240 nan 0.000 0.442 73 L N 3.739 124.540 121.223 -0.704 0.000 2.272 73 L HA 0.602 4.942 4.340 -0.000 0.000 0.289 73 L C -0.378 176.171 176.870 -0.536 0.000 1.032 73 L CA -0.079 54.174 54.840 -0.979 0.000 0.810 73 L CB 0.393 41.276 42.059 -1.960 0.000 1.205 73 L HN 0.458 nan 8.230 nan 0.000 0.422 74 K N 5.721 125.938 120.400 -0.305 0.000 2.166 74 K HA 0.674 4.994 4.320 -0.000 0.000 0.245 74 K C -1.192 175.334 176.600 -0.123 0.000 0.967 74 K CA -0.686 55.489 56.287 -0.187 0.000 0.863 74 K CB 2.055 34.482 32.500 -0.121 0.000 1.107 74 K HN 0.558 nan 8.250 nan 0.000 0.436 75 I N 1.492 121.997 120.570 -0.107 0.000 2.500 75 I HA 0.094 4.264 4.170 -0.000 0.000 0.286 75 I C -0.468 175.573 176.117 -0.127 0.000 1.063 75 I CA -0.712 60.517 61.300 -0.119 0.000 1.062 75 I CB 2.010 39.972 38.000 -0.062 0.000 1.223 75 I HN 0.536 nan 8.210 nan 0.000 0.435 76 S N 5.182 120.790 115.700 -0.153 0.000 2.452 76 S HA 0.651 5.121 4.470 -0.000 0.000 0.284 76 S C 0.147 174.663 174.600 -0.139 0.000 1.171 76 S CA -0.577 57.551 58.200 -0.120 0.000 1.064 76 S CB 1.145 64.278 63.200 -0.110 0.000 0.967 76 S HN 0.697 nan 8.310 nan 0.000 0.484 77 R N 0.991 121.428 120.500 -0.104 0.000 2.872 77 R HA -0.101 4.239 4.340 -0.000 0.000 0.287 77 R C -1.012 175.222 176.300 -0.110 0.000 0.969 77 R CA 0.223 56.263 56.100 -0.100 0.000 0.653 77 R CB -2.183 28.051 30.300 -0.111 0.000 1.565 77 R HN 0.682 nan 8.270 nan 0.000 0.432 78 V N 3.310 123.182 119.914 -0.069 0.000 2.450 78 V HA 0.022 4.142 4.120 -0.000 0.000 0.281 78 V C 1.124 177.202 176.094 -0.027 0.000 1.019 78 V CA 0.686 62.966 62.300 -0.033 0.000 1.062 78 V CB 0.693 32.521 31.823 0.009 0.000 0.979 78 V HN 0.380 nan 8.190 nan 0.000 0.477 79 E N 3.672 123.860 120.200 -0.020 0.000 2.254 79 E HA 0.558 4.908 4.350 -0.000 0.000 0.258 79 E C 1.174 177.780 176.600 0.011 0.000 1.033 79 E CA -0.291 56.100 56.400 -0.016 0.000 0.893 79 E CB 1.248 30.932 29.700 -0.026 0.000 1.204 79 E HN 0.540 nan 8.360 nan 0.000 0.425 80 A N 1.110 123.927 122.820 -0.005 0.000 1.908 80 A HA -0.260 4.060 4.320 -0.000 0.000 0.218 80 A C 1.924 179.518 177.584 0.016 0.000 1.181 80 A CA 2.186 54.218 52.037 -0.009 0.000 0.627 80 A CB -0.845 18.140 19.000 -0.026 0.000 0.818 80 A HN 0.770 nan 8.150 nan 0.000 0.445 81 E N -0.515 119.706 120.200 0.035 0.000 2.478 81 E HA -0.149 4.201 4.350 -0.000 0.000 0.198 81 E C 0.193 176.860 176.600 0.112 0.000 1.046 81 E CA 1.018 57.454 56.400 0.060 0.000 0.870 81 E CB -0.251 29.489 29.700 0.066 0.000 0.818 81 E HN 0.464 nan 8.360 nan 0.000 0.527 82 D N 1.658 122.147 120.400 0.148 0.000 2.349 82 D HA 0.044 4.684 4.640 -0.000 0.000 0.224 82 D C 0.974 177.391 176.300 0.195 0.000 1.029 82 D CA 0.159 54.323 54.000 0.273 0.000 0.879 82 D CB -0.064 40.942 40.800 0.343 0.000 0.906 82 D HN 0.394 nan 8.370 nan 0.000 0.528 83 L N -1.342 119.927 121.223 0.077 0.000 2.452 83 L HA 0.605 4.945 4.340 -0.000 0.000 0.267 83 L C 0.526 177.330 176.870 -0.109 0.000 1.188 83 L CA -0.003 54.840 54.840 0.003 0.000 0.821 83 L CB 0.864 42.925 42.059 0.004 0.000 1.102 83 L HN 0.128 nan 8.230 nan 0.000 0.470 84 G N 1.947 110.628 108.800 -0.199 0.000 2.350 84 G HA2 0.242 4.202 3.960 -0.000 0.000 0.276 84 G HA3 0.242 4.202 3.960 -0.000 0.000 0.276 84 G C -1.533 173.132 174.900 -0.391 0.000 1.313 84 G CA -0.312 44.630 45.100 -0.262 0.000 0.903 84 G HN 0.639 nan 8.290 nan 0.000 0.490 85 V N 0.436 120.104 119.914 -0.411 0.000 2.483 85 V HA 0.646 4.765 4.120 -0.000 0.000 0.295 85 V C -1.090 174.635 176.094 -0.616 0.000 1.035 85 V CA -0.621 61.397 62.300 -0.471 0.000 0.896 85 V CB 1.271 32.820 31.823 -0.456 0.000 0.986 85 V HN 0.566 nan 8.190 nan 0.000 0.447 86 Y N 3.811 123.960 120.300 -0.252 0.000 2.328 86 Y HA 0.649 5.199 4.550 -0.000 0.000 0.337 86 Y C -0.416 175.479 175.900 -0.009 0.000 0.966 86 Y CA -0.900 57.192 58.100 -0.013 0.000 1.136 86 Y CB 1.286 39.837 38.460 0.152 0.000 1.170 86 Y HN 0.537 nan 8.280 nan 0.000 0.470 87 Y N 1.519 122.106 120.300 0.478 0.000 2.446 87 Y HA 0.603 5.153 4.550 -0.000 0.000 0.338 87 Y C 0.098 176.075 175.900 0.129 0.000 1.055 87 Y CA -1.428 56.857 58.100 0.308 0.000 1.101 87 Y CB 1.348 39.985 38.460 0.296 0.000 1.221 87 Y HN 0.641 nan 8.280 nan 0.000 0.460 88 c N 1.150 119.715 118.600 -0.058 0.000 2.382 88 c HA 0.808 5.378 4.570 -0.000 0.000 0.327 88 c C -0.855 173.171 174.090 -0.107 0.000 1.250 88 c CA -1.279 54.691 56.329 -0.597 0.000 1.707 88 c CB -0.097 41.726 42.510 -1.145 0.000 2.272 88 c HN 0.756 nan 8.230 nan 0.000 0.506 89 F N 3.638 123.393 119.950 -0.325 0.000 2.529 89 F HA 0.623 5.150 4.527 -0.000 0.000 0.320 89 F C -0.500 175.090 175.800 -0.349 0.000 1.118 89 F CA -0.482 57.263 58.000 -0.424 0.000 0.915 89 F CB 1.821 40.496 39.000 -0.543 0.000 1.161 89 F HN 0.817 nan 8.300 nan 0.000 0.445 90 Q N 4.008 123.209 119.800 -0.999 0.000 2.325 90 Q HA 0.597 4.937 4.340 -0.000 0.000 0.262 90 Q C -0.417 174.972 176.000 -1.019 0.000 0.968 90 Q CA -0.628 54.719 55.803 -0.761 0.000 0.877 90 Q CB 1.555 30.057 28.738 -0.394 0.000 1.253 90 Q HN 0.848 nan 8.270 nan 0.000 0.448 91 G N 1.802 110.205 108.800 -0.661 0.000 4.098 91 G HA2 0.194 4.154 3.960 -0.000 0.000 0.300 91 G HA3 0.194 4.154 3.960 -0.000 0.000 0.300 91 G C 0.142 174.920 174.900 -0.203 0.000 1.187 91 G CA -0.124 44.691 45.100 -0.476 0.000 0.964 91 G HN 0.654 nan 8.290 nan 0.000 0.559 92 T N -0.391 114.092 114.554 -0.118 0.000 3.071 92 T HA 0.166 4.516 4.350 -0.000 0.000 0.239 92 T C 0.327 174.934 174.700 -0.155 0.000 0.997 92 T CA 0.431 62.431 62.100 -0.168 0.000 1.134 92 T CB 0.067 68.784 68.868 -0.252 0.000 0.928 92 T HN 0.443 nan 8.240 nan 0.000 0.453 93 H N 0.494 119.557 119.070 -0.012 0.000 2.476 93 H HA 0.660 5.216 4.556 -0.000 0.000 0.328 93 H C -0.367 174.741 175.328 -0.366 0.000 1.073 93 H CA -0.838 55.138 56.048 -0.120 0.000 1.229 93 H CB 1.202 30.903 29.762 -0.101 0.000 1.432 93 H HN 0.296 nan 8.280 nan 0.000 0.477 94 A N 4.827 127.439 122.820 -0.347 0.000 2.331 94 A HA 0.344 4.664 4.320 -0.000 0.000 0.283 94 A C -1.863 175.519 177.584 -0.337 0.000 1.142 94 A CA -1.327 50.287 52.037 -0.705 0.000 0.812 94 A CB -0.074 18.595 19.000 -0.551 0.000 1.074 94 A HN 0.594 nan 8.150 nan 0.000 0.497 95 P HA 0.269 nan 4.420 nan 0.000 0.274 95 P C -1.289 175.760 177.300 -0.418 0.000 1.231 95 P CA -0.068 62.795 63.100 -0.396 0.000 0.790 95 P CB 0.281 31.895 31.700 -0.143 0.000 0.951 96 Y N 0.375 120.678 120.300 0.006 0.000 2.402 96 Y HA 0.332 4.882 4.550 -0.000 0.000 0.333 96 Y C 1.570 177.480 175.900 0.015 0.000 1.076 96 Y CA -0.082 57.960 58.100 -0.095 0.000 1.299 96 Y CB 0.137 38.564 38.460 -0.056 0.000 1.197 96 Y HN 0.323 nan 8.280 nan 0.000 0.517 97 T N 0.122 114.657 114.554 -0.031 0.000 2.932 97 T HA 0.798 5.148 4.350 -0.000 0.000 0.289 97 T C -0.917 173.844 174.700 0.101 0.000 1.039 97 T CA -0.888 61.294 62.100 0.137 0.000 1.024 97 T CB 1.292 70.209 68.868 0.082 0.000 1.090 97 T HN 0.217 nan 8.240 nan 0.000 0.496 98 F N -0.136 119.911 119.950 0.161 0.000 2.556 98 F HA 0.728 5.255 4.527 -0.000 0.000 0.327 98 F C 1.026 176.888 175.800 0.103 0.000 1.059 98 F CA -1.014 57.083 58.000 0.162 0.000 0.953 98 F CB 1.451 40.498 39.000 0.079 0.000 1.227 98 F HN 1.001 nan 8.300 nan 0.000 0.478 99 G N -0.152 108.836 108.800 0.314 0.000 2.537 99 G HA2 0.399 4.359 3.960 -0.000 0.000 0.273 99 G HA3 0.399 4.359 3.960 -0.000 0.000 0.273 99 G C 0.978 176.046 174.900 0.280 0.000 1.189 99 G CA -0.269 44.966 45.100 0.224 0.000 0.881 99 G HN 0.954 nan 8.290 nan 0.000 0.535 100 G N -0.866 108.055 108.800 0.201 0.000 2.501 100 G HA2 0.401 4.361 3.960 -0.000 0.000 0.220 100 G HA3 0.401 4.361 3.960 -0.000 0.000 0.220 100 G C 1.070 176.106 174.900 0.225 0.000 1.114 100 G CA 1.084 46.297 45.100 0.190 0.000 0.757 100 G HN 2.053 nan 8.290 nan 0.000 0.559 101 G N -2.506 106.418 108.800 0.207 0.000 2.675 101 G HA2 0.192 4.152 3.960 -0.000 0.000 0.686 101 G HA3 0.192 4.152 3.960 -0.000 0.000 0.686 101 G C -0.615 174.290 174.900 0.007 0.000 1.215 101 G CA -0.333 44.753 45.100 -0.024 0.000 0.777 101 G HN 0.653 nan 8.290 nan 0.000 0.638 102 T N 2.643 117.194 114.554 -0.005 0.000 2.841 102 T HA 0.507 4.857 4.350 -0.000 0.000 0.285 102 T C 0.049 174.766 174.700 0.030 0.000 0.991 102 T CA -0.732 61.415 62.100 0.077 0.000 0.966 102 T CB 1.556 70.538 68.868 0.190 0.000 0.962 102 T HN 0.550 nan 8.240 nan 0.000 0.438 103 K N 3.273 123.683 120.400 0.017 0.000 2.383 103 K HA 0.234 4.554 4.320 -0.000 0.000 0.286 103 K C -0.459 176.170 176.600 0.047 0.000 1.051 103 K CA -0.547 55.739 56.287 -0.003 0.000 0.974 103 K CB 0.361 32.867 32.500 0.008 0.000 0.968 103 K HN 0.519 nan 8.250 nan 0.000 0.475 104 L N 5.374 126.609 121.223 0.020 0.000 2.255 104 L HA 0.217 4.557 4.340 -0.000 0.000 0.289 104 L C -0.135 176.775 176.870 0.067 0.000 1.046 104 L CA -0.215 54.683 54.840 0.095 0.000 0.816 104 L CB 0.471 42.635 42.059 0.176 0.000 1.197 104 L HN 0.668 nan 8.230 nan 0.000 0.427 105 E N 5.682 125.933 120.200 0.085 0.000 2.165 105 E HA 0.385 4.735 4.350 -0.000 0.000 0.266 105 E C -0.806 175.847 176.600 0.088 0.000 0.889 105 E CA -0.972 55.481 56.400 0.089 0.000 0.756 105 E CB 2.079 31.847 29.700 0.114 0.000 1.131 105 E HN 0.328 nan 8.360 nan 0.000 0.411 106 I N 3.352 123.958 120.570 0.060 0.000 2.436 106 I HA 0.092 4.262 4.170 -0.000 0.000 0.289 106 I C 0.482 176.609 176.117 0.018 0.000 1.083 106 I CA -0.190 61.122 61.300 0.020 0.000 1.372 106 I CB -0.004 37.973 38.000 -0.038 0.000 1.408 106 I HN 0.542 nan 8.210 nan 0.000 0.516 107 K N 7.534 127.942 120.400 0.013 0.000 2.218 107 K HA 0.538 4.858 4.320 -0.000 0.000 0.276 107 K C 0.250 176.716 176.600 -0.223 0.000 1.022 107 K CA -0.466 55.820 56.287 -0.000 0.000 0.946 107 K CB 1.587 34.124 32.500 0.062 0.000 1.000 107 K HN 0.660 nan 8.250 nan 0.000 0.468 108 R N -0.108 120.082 120.500 -0.516 0.000 3.317 108 R HA 0.670 5.010 4.340 -0.000 0.000 0.259 108 R C -1.554 174.537 176.300 -0.348 0.000 1.143 108 R CA -1.051 54.755 56.100 -0.489 0.000 0.969 108 R CB 0.630 30.583 30.300 -0.577 0.000 1.465 108 R HN 0.456 nan 8.270 nan 0.000 0.430 109 A N 1.150 123.830 122.820 -0.233 0.000 2.292 109 A HA 0.446 4.766 4.320 -0.000 0.000 0.319 109 A C -1.065 176.545 177.584 0.044 0.000 1.206 109 A CA -0.740 51.266 52.037 -0.052 0.000 0.835 109 A CB 0.464 19.448 19.000 -0.026 0.000 1.164 109 A HN 0.624 nan 8.150 nan 0.000 0.505 110 D N 1.158 121.661 120.400 0.171 0.000 2.703 110 D HA 0.293 4.933 4.640 -0.000 0.000 0.225 110 D C 0.210 176.649 176.300 0.232 0.000 1.119 110 D CA 1.767 55.919 54.000 0.255 0.000 0.845 110 D CB 0.374 41.239 40.800 0.107 0.000 1.182 110 D HN 0.758 nan 8.370 nan 0.000 0.493 111 A N 1.214 124.247 122.820 0.354 0.000 2.375 111 A HA 0.677 4.997 4.320 -0.000 0.000 0.295 111 A C -0.170 177.668 177.584 0.425 0.000 1.066 111 A CA -0.617 51.597 52.037 0.294 0.000 0.722 111 A CB 1.378 20.512 19.000 0.224 0.000 1.206 111 A HN 0.602 nan 8.150 nan 0.000 0.435 112 A N 3.899 126.917 122.820 0.329 0.000 2.366 112 A HA 0.718 5.038 4.320 -0.000 0.000 0.249 112 A C -2.222 175.433 177.584 0.118 0.000 1.084 112 A CA -1.209 50.954 52.037 0.211 0.000 0.794 112 A CB -0.294 18.806 19.000 0.166 0.000 1.034 112 A HN 0.612 nan 8.150 nan 0.000 0.491 113 P HA 0.160 nan 4.420 nan 0.000 0.279 113 P C -0.501 176.831 177.300 0.052 0.000 1.239 113 P CA 0.020 63.170 63.100 0.084 0.000 0.789 113 P CB 0.660 32.301 31.700 -0.097 0.000 0.933 114 T N 2.800 117.416 114.554 0.103 0.000 2.776 114 T HA 0.185 4.535 4.350 -0.000 0.000 0.292 114 T C 0.436 175.184 174.700 0.079 0.000 0.921 114 T CA -0.087 62.059 62.100 0.077 0.000 1.038 114 T CB -0.350 68.572 68.868 0.089 0.000 0.910 114 T HN 0.096 nan 8.240 nan 0.000 0.536 115 V N 4.007 123.935 119.914 0.023 0.000 2.583 115 V HA 0.373 4.493 4.120 -0.000 0.000 0.287 115 V C 0.412 176.521 176.094 0.025 0.000 1.051 115 V CA -0.088 62.213 62.300 0.002 0.000 1.010 115 V CB 1.548 33.319 31.823 -0.087 0.000 0.988 115 V HN 0.842 nan 8.190 nan 0.000 0.478 116 S N 5.118 120.856 115.700 0.063 0.000 2.677 116 S HA 0.576 5.046 4.470 -0.000 0.000 0.283 116 S C -0.681 173.862 174.600 -0.095 0.000 1.159 116 S CA -0.385 57.823 58.200 0.013 0.000 1.001 116 S CB 1.230 64.579 63.200 0.248 0.000 1.032 116 S HN 0.526 nan 8.310 nan 0.000 0.487 117 I N 3.304 123.714 120.570 -0.266 0.000 2.460 117 I HA 0.546 4.716 4.170 -0.000 0.000 0.298 117 I C -1.397 174.444 176.117 -0.460 0.000 0.989 117 I CA -0.720 60.484 61.300 -0.159 0.000 1.173 117 I CB 1.295 39.324 38.000 0.048 0.000 1.338 117 I HN 0.522 nan 8.210 nan 0.000 0.456 118 F N 6.702 126.668 119.950 0.026 0.000 2.540 118 F HA 0.510 5.037 4.527 0.001 0.000 0.317 118 F C -2.270 173.474 175.800 -0.094 0.000 1.104 118 F CA -2.159 55.799 58.000 -0.070 0.000 0.913 118 F CB 1.815 40.719 39.000 -0.160 0.000 1.170 118 F HN 0.194 nan 8.300 nan 0.000 0.450 119 P HA 0.280 nan 4.420 nan 0.000 0.287 119 P C -2.801 174.287 177.300 -0.355 0.000 1.270 119 P CA -2.178 60.532 63.100 -0.649 0.000 0.844 119 P CB 1.068 31.950 31.700 -1.364 0.000 1.068 120 P HA -0.037 nan 4.420 nan 0.000 0.262 120 P C 0.316 177.476 177.300 -0.233 0.000 1.182 120 P CA 0.533 63.413 63.100 -0.366 0.000 0.761 120 P CB 0.185 31.541 31.700 -0.573 0.000 0.795 121 S N 2.066 117.678 115.700 -0.147 0.000 2.606 121 S HA 0.060 4.530 4.470 -0.000 0.000 0.257 121 S C 1.657 176.212 174.600 -0.075 0.000 1.327 121 S CA -0.083 58.063 58.200 -0.090 0.000 0.984 121 S CB -0.260 62.901 63.200 -0.064 0.000 0.941 121 S HN 0.556 nan 8.310 nan 0.000 0.576 122 S N 1.568 117.242 115.700 -0.044 0.000 2.343 122 S HA -0.191 4.279 4.470 -0.000 0.000 0.219 122 S C 1.849 176.433 174.600 -0.027 0.000 1.033 122 S CA 1.086 59.271 58.200 -0.025 0.000 1.014 122 S CB -0.964 62.228 63.200 -0.014 0.000 0.915 122 S HN 0.870 nan 8.310 nan 0.000 0.435 123 E N 2.244 122.426 120.200 -0.029 0.000 2.086 123 E HA -0.354 3.996 4.350 -0.000 0.000 0.200 123 E C 2.168 178.747 176.600 -0.035 0.000 1.012 123 E CA 1.696 58.079 56.400 -0.027 0.000 0.812 123 E CB -0.797 28.887 29.700 -0.027 0.000 0.743 123 E HN 0.770 nan 8.360 nan 0.000 0.453 124 Q N 0.692 120.462 119.800 -0.051 0.000 2.234 124 Q HA -0.169 4.171 4.340 -0.000 0.000 0.206 124 Q C 2.052 178.012 176.000 -0.067 0.000 0.980 124 Q CA 1.413 57.175 55.803 -0.067 0.000 0.869 124 Q CB -0.006 28.674 28.738 -0.096 0.000 0.912 124 Q HN 0.352 nan 8.270 nan 0.000 0.436 125 L N -1.369 119.822 121.223 -0.053 0.000 2.463 125 L HA 0.098 4.438 4.340 -0.000 0.000 0.219 125 L C 2.146 179.009 176.870 -0.011 0.000 1.088 125 L CA 0.741 55.561 54.840 -0.033 0.000 0.849 125 L CB -0.448 41.612 42.059 0.001 0.000 1.012 125 L HN -0.041 nan 8.230 nan 0.000 0.468 126 T N -0.518 114.029 114.554 -0.011 0.000 2.822 126 T HA -0.201 4.149 4.350 -0.000 0.000 0.270 126 T C 1.897 176.592 174.700 -0.009 0.000 1.064 126 T CA 1.660 63.757 62.100 -0.006 0.000 1.131 126 T CB -0.490 68.373 68.868 -0.007 0.000 0.858 126 T HN 0.536 nan 8.240 nan 0.000 0.483 127 S N 0.542 116.232 115.700 -0.017 0.000 2.607 127 S HA 0.355 4.825 4.470 -0.000 0.000 0.224 127 S C 1.894 176.484 174.600 -0.017 0.000 0.969 127 S CA 0.405 58.594 58.200 -0.018 0.000 0.927 127 S CB -0.502 62.683 63.200 -0.024 0.000 0.772 127 S HN 0.812 nan 8.310 nan 0.000 0.533 128 G N -0.098 108.694 108.800 -0.014 0.000 2.159 128 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.256 128 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.256 128 G C 0.266 175.155 174.900 -0.018 0.000 0.977 128 G CA -0.191 44.904 45.100 -0.009 0.000 0.652 128 G HN 1.209 nan 8.290 nan 0.000 0.531 129 G N -0.778 108.000 108.800 -0.036 0.000 2.452 129 G HA2 0.850 4.810 3.960 -0.000 0.000 0.324 129 G HA3 0.850 4.810 3.960 -0.000 0.000 0.324 129 G C -0.425 174.417 174.900 -0.097 0.000 1.214 129 G CA 0.168 45.234 45.100 -0.056 0.000 0.947 129 G HN 1.567 nan 8.290 nan 0.000 0.478 130 A N 1.202 123.941 122.820 -0.134 0.000 2.332 130 A HA 0.749 5.069 4.320 -0.000 0.000 0.300 130 A C -0.262 177.157 177.584 -0.275 0.000 1.153 130 A CA -0.508 51.371 52.037 -0.263 0.000 0.764 130 A CB 1.626 20.427 19.000 -0.332 0.000 1.174 130 A HN 0.684 nan 8.150 nan 0.000 0.467 131 S N 1.315 116.848 115.700 -0.278 0.000 2.456 131 S HA 0.551 5.021 4.470 -0.000 0.000 0.316 131 S C -0.563 173.891 174.600 -0.244 0.000 1.089 131 S CA -0.327 57.735 58.200 -0.231 0.000 1.101 131 S CB 0.925 64.031 63.200 -0.156 0.000 0.995 131 S HN 0.631 nan 8.310 nan 0.000 0.468 132 V N 5.661 125.429 119.914 -0.242 0.000 2.357 132 V HA 0.448 4.568 4.120 -0.000 0.000 0.284 132 V C -0.301 175.806 176.094 0.022 0.000 1.018 132 V CA -0.645 61.592 62.300 -0.104 0.000 0.841 132 V CB 1.431 33.196 31.823 -0.097 0.000 0.991 132 V HN 0.642 nan 8.190 nan 0.000 0.437 133 V N 4.019 123.986 119.914 0.088 0.000 2.435 133 V HA 0.407 4.527 4.120 -0.000 0.000 0.290 133 V C -0.025 176.109 176.094 0.065 0.000 1.030 133 V CA -0.486 61.824 62.300 0.017 0.000 0.881 133 V CB 1.656 33.308 31.823 -0.285 0.000 0.983 133 V HN 0.979 nan 8.190 nan 0.000 0.445 134 c N 7.067 125.706 118.600 0.064 0.000 2.386 134 c HA 0.653 5.223 4.570 -0.000 0.000 0.318 134 c C -0.417 173.651 174.090 -0.036 0.000 1.128 134 c CA -0.783 55.530 56.329 -0.027 0.000 1.438 134 c CB -1.038 41.389 42.510 -0.139 0.000 1.987 134 c HN 0.639 nan 8.230 nan 0.000 0.426 135 F N 5.293 125.344 119.950 0.169 0.000 2.429 135 F HA 0.586 5.113 4.527 0.000 0.000 0.348 135 F C 0.204 176.024 175.800 0.033 0.000 1.109 135 F CA -0.676 57.387 58.000 0.106 0.000 1.232 135 F CB 0.740 39.841 39.000 0.168 0.000 1.157 135 F HN 0.291 nan 8.300 nan 0.000 0.564 136 L N 3.722 125.082 121.223 0.229 0.000 2.442 136 L HA 0.339 4.678 4.340 -0.000 0.000 0.261 136 L C -0.528 176.543 176.870 0.335 0.000 1.000 136 L CA -0.517 54.377 54.840 0.090 0.000 0.882 136 L CB 0.843 42.747 42.059 -0.258 0.000 1.207 136 L HN 0.503 nan 8.230 nan 0.000 0.443 137 N N 1.292 120.166 118.700 0.289 0.000 2.495 137 N HA 0.353 5.093 4.740 -0.000 0.000 0.280 137 N C 0.052 175.743 175.510 0.301 0.000 1.168 137 N CA -0.788 52.424 53.050 0.270 0.000 0.978 137 N CB 0.324 38.898 38.487 0.145 0.000 1.191 137 N HN 0.452 nan 8.380 nan 0.000 0.497 138 N N -0.646 118.142 118.700 0.147 0.000 2.701 138 N HA -0.213 4.527 4.740 -0.000 0.000 0.250 138 N C -0.975 174.631 175.510 0.161 0.000 1.046 138 N CA 0.615 53.713 53.050 0.081 0.000 0.733 138 N CB -1.258 37.280 38.487 0.085 0.000 0.973 138 N HN 0.372 nan 8.380 nan 0.000 0.541 139 F N -1.570 118.493 119.950 0.189 0.000 2.291 139 F HA 0.760 5.287 4.527 0.000 0.000 0.305 139 F C 0.230 176.292 175.800 0.437 0.000 1.171 139 F CA -1.272 56.871 58.000 0.239 0.000 1.090 139 F CB 0.442 39.485 39.000 0.072 0.000 1.436 139 F HN 0.011 nan 8.300 nan 0.000 0.509 140 Y N 0.247 120.905 120.300 0.597 0.000 2.380 140 Y HA 0.307 4.857 4.550 -0.000 0.000 0.320 140 Y C -3.049 173.091 175.900 0.401 0.000 1.272 140 Y CA -2.168 56.207 58.100 0.458 0.000 1.165 140 Y CB 1.454 40.049 38.460 0.224 0.000 1.319 140 Y HN 0.508 nan 8.280 nan 0.000 0.443 141 P HA 0.118 nan 4.420 nan 0.000 0.276 141 P C 0.172 177.393 177.300 -0.132 0.000 1.261 141 P CA -0.202 62.485 63.100 -0.688 0.000 0.800 141 P CB 1.519 33.000 31.700 -0.365 0.000 1.066 142 K N 0.316 120.502 120.400 -0.357 0.000 2.001 142 K HA -0.134 4.186 4.320 -0.000 0.000 0.214 142 K C 0.115 176.719 176.600 0.006 0.000 1.050 142 K CA 1.620 57.574 56.287 -0.555 0.000 0.934 142 K CB -0.788 31.124 32.500 -0.979 0.000 0.718 142 K HN 0.488 nan 8.250 nan 0.000 0.443 143 D N 1.837 122.204 120.400 -0.055 0.000 2.542 143 D HA -0.020 4.620 4.640 -0.000 0.000 0.242 143 D C 0.218 176.602 176.300 0.139 0.000 1.207 143 D CA 0.429 54.451 54.000 0.037 0.000 1.172 143 D CB -0.570 40.211 40.800 -0.032 0.000 1.126 143 D HN 0.275 nan 8.370 nan 0.000 0.500 144 I N 0.372 121.092 120.570 0.251 0.000 2.740 144 I HA 0.341 4.511 4.170 -0.000 0.000 0.303 144 I C -1.131 175.051 176.117 0.107 0.000 1.044 144 I CA -0.883 60.516 61.300 0.165 0.000 1.064 144 I CB 2.296 40.334 38.000 0.064 0.000 1.249 144 I HN -0.182 nan 8.210 nan 0.000 0.433 145 N N 4.658 123.371 118.700 0.021 0.000 2.372 145 N HA 0.418 5.158 4.740 -0.000 0.000 0.285 145 N C -1.093 174.339 175.510 -0.130 0.000 1.008 145 N CA -0.280 52.761 53.050 -0.015 0.000 0.880 145 N CB 2.304 40.808 38.487 0.029 0.000 1.239 145 N HN 0.353 nan 8.380 nan 0.000 0.484 146 V N 2.504 122.302 119.914 -0.194 0.000 2.686 146 V HA 0.348 4.468 4.120 -0.000 0.000 0.295 146 V C 0.302 176.252 176.094 -0.239 0.000 1.057 146 V CA -0.208 61.914 62.300 -0.296 0.000 1.012 146 V CB 1.239 32.844 31.823 -0.364 0.000 1.006 146 V HN 0.496 nan 8.190 nan 0.000 0.477 147 K N 2.769 122.965 120.400 -0.340 0.000 2.378 147 K HA 0.420 4.740 4.320 -0.000 0.000 0.252 147 K C -1.911 174.474 176.600 -0.359 0.000 0.931 147 K CA -0.591 55.561 56.287 -0.225 0.000 0.794 147 K CB 1.718 34.145 32.500 -0.123 0.000 1.181 147 K HN 0.629 nan 8.250 nan 0.000 0.425 148 W N 3.645 124.918 121.300 -0.044 0.000 2.376 148 W HA 0.377 5.037 4.660 -0.001 0.000 0.312 148 W C -0.208 176.272 176.519 -0.065 0.000 1.060 148 W CA -0.673 56.648 57.345 -0.040 0.000 1.221 148 W CB 1.310 30.766 29.460 -0.006 0.000 1.281 148 W HN 0.083 nan 8.180 nan 0.000 0.456 149 K N 5.041 125.515 120.400 0.124 0.000 2.507 149 K HA 0.393 4.713 4.320 -0.000 0.000 0.253 149 K C -1.110 175.443 176.600 -0.080 0.000 0.969 149 K CA -1.039 55.243 56.287 -0.009 0.000 0.908 149 K CB 1.772 34.229 32.500 -0.071 0.000 1.127 149 K HN 0.268 nan 8.250 nan 0.000 0.437 150 I N 3.261 123.739 120.570 -0.155 0.000 2.312 150 I HA 0.052 4.222 4.170 -0.000 0.000 0.290 150 I C -0.126 175.704 176.117 -0.479 0.000 1.008 150 I CA 0.016 61.062 61.300 -0.422 0.000 1.226 150 I CB 0.897 38.694 38.000 -0.338 0.000 1.371 150 I HN 0.569 nan 8.210 nan 0.000 0.468 151 D N 5.251 125.348 120.400 -0.505 0.000 2.811 151 D HA -0.211 4.429 4.640 -0.000 0.000 0.231 151 D C 1.350 177.493 176.300 -0.261 0.000 1.157 151 D CA 1.652 55.422 54.000 -0.383 0.000 0.716 151 D CB -1.262 39.247 40.800 -0.486 0.000 1.077 151 D HN 1.080 nan 8.370 nan 0.000 0.428 152 G N -1.439 107.232 108.800 -0.215 0.000 2.234 152 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.260 152 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.260 152 G C 0.499 175.324 174.900 -0.125 0.000 0.987 152 G CA 0.544 45.558 45.100 -0.144 0.000 0.625 152 G HN 0.767 nan 8.290 nan 0.000 0.532 153 S N 1.271 116.873 115.700 -0.164 0.000 2.528 153 S HA 0.433 4.903 4.470 -0.000 0.000 0.277 153 S C 0.449 175.004 174.600 -0.076 0.000 1.297 153 S CA -0.328 57.798 58.200 -0.123 0.000 1.052 153 S CB 0.595 63.693 63.200 -0.169 0.000 0.917 153 S HN 0.341 nan 8.310 nan 0.000 0.492 154 E N 2.309 122.488 120.200 -0.034 0.000 2.316 154 E HA 0.122 4.472 4.350 -0.000 0.000 0.275 154 E C -0.195 176.422 176.600 0.028 0.000 1.029 154 E CA -0.211 56.193 56.400 0.005 0.000 0.871 154 E CB 0.734 30.440 29.700 0.010 0.000 1.022 154 E HN 0.298 nan 8.360 nan 0.000 0.418 155 R N 2.877 123.420 120.500 0.071 0.000 2.320 155 R HA 0.069 4.409 4.340 -0.000 0.000 0.319 155 R C 0.611 176.966 176.300 0.093 0.000 0.969 155 R CA -0.080 56.064 56.100 0.073 0.000 0.857 155 R CB 0.560 30.903 30.300 0.072 0.000 1.160 155 R HN 0.566 nan 8.270 nan 0.000 0.491 156 Q N 2.700 122.538 119.800 0.063 0.000 1.984 156 Q HA 0.076 4.416 4.340 -0.000 0.000 0.196 156 Q C -0.072 175.962 176.000 0.056 0.000 0.975 156 Q CA 1.059 56.902 55.803 0.065 0.000 0.827 156 Q CB 0.148 28.914 28.738 0.047 0.000 0.894 156 Q HN 0.635 nan 8.270 nan 0.000 0.438 157 N N -1.832 116.885 118.700 0.029 0.000 2.502 157 N HA 0.290 5.030 4.740 -0.000 0.000 0.280 157 N C -0.382 175.112 175.510 -0.027 0.000 1.223 157 N CA 0.645 53.703 53.050 0.012 0.000 0.966 157 N CB 1.565 40.060 38.487 0.015 0.000 1.203 157 N HN 0.466 nan 8.380 nan 0.000 0.565 158 G N -0.299 108.479 108.800 -0.036 0.000 2.140 158 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.211 158 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.211 158 G C -0.742 174.083 174.900 -0.126 0.000 1.013 158 G CA -0.148 44.907 45.100 -0.074 0.000 0.705 158 G HN 0.396 nan 8.290 nan 0.000 0.508 159 V N 1.064 120.934 119.914 -0.074 0.000 2.444 159 V HA 0.601 4.721 4.120 -0.000 0.000 0.294 159 V C 0.370 176.475 176.094 0.018 0.000 1.022 159 V CA -0.972 61.293 62.300 -0.057 0.000 0.850 159 V CB 2.086 33.927 31.823 0.030 0.000 0.992 159 V HN 0.281 nan 8.190 nan 0.000 0.426 160 L N 4.781 126.016 121.223 0.020 0.000 2.262 160 L HA 0.534 4.874 4.340 -0.000 0.000 0.288 160 L C -0.549 176.364 176.870 0.072 0.000 1.035 160 L CA -0.186 54.685 54.840 0.052 0.000 0.820 160 L CB 1.307 43.388 42.059 0.037 0.000 1.204 160 L HN 0.666 nan 8.230 nan 0.000 0.424 161 N N 2.234 120.992 118.700 0.096 0.000 2.422 161 N HA 0.183 4.923 4.740 -0.000 0.000 0.266 161 N C -0.646 174.956 175.510 0.152 0.000 1.007 161 N CA 0.029 53.093 53.050 0.024 0.000 0.941 161 N CB 1.830 40.298 38.487 -0.031 0.000 1.115 161 N HN 0.360 nan 8.380 nan 0.000 0.492 162 S N 3.534 119.284 115.700 0.084 0.000 2.653 162 S HA 0.314 4.784 4.470 -0.000 0.000 0.272 162 S C -0.788 173.950 174.600 0.229 0.000 1.221 162 S CA -0.771 57.558 58.200 0.215 0.000 1.149 162 S CB 0.162 63.455 63.200 0.155 0.000 1.029 162 S HN 0.393 nan 8.310 nan 0.000 0.481 163 W N 3.151 124.513 121.300 0.103 0.000 2.266 163 W HA 0.183 4.843 4.660 0.000 0.000 0.317 163 W C 1.159 177.738 176.519 0.101 0.000 1.310 163 W CA -0.446 56.969 57.345 0.117 0.000 1.207 163 W CB 1.434 30.931 29.460 0.062 0.000 1.199 163 W HN 0.466 nan 8.180 nan 0.000 0.544 164 T N 2.336 117.087 114.554 0.329 0.000 2.771 164 T HA 0.062 4.412 4.350 -0.000 0.000 0.290 164 T C 0.139 174.984 174.700 0.242 0.000 1.005 164 T CA -0.478 61.749 62.100 0.213 0.000 0.944 164 T CB 0.528 69.473 68.868 0.128 0.000 1.147 164 T HN 0.237 nan 8.240 nan 0.000 0.534 165 D N 1.349 121.843 120.400 0.158 0.000 2.344 165 D HA 0.141 4.781 4.640 -0.000 0.000 0.244 165 D C 0.100 176.465 176.300 0.107 0.000 1.134 165 D CA -0.057 54.030 54.000 0.145 0.000 0.930 165 D CB 0.704 41.548 40.800 0.073 0.000 1.175 165 D HN 0.483 nan 8.370 nan 0.000 0.437 166 Q N 1.031 120.853 119.800 0.037 0.000 2.337 166 Q HA 0.024 4.364 4.340 -0.000 0.000 0.270 166 Q C -0.663 175.248 176.000 -0.148 0.000 1.002 166 Q CA 0.003 55.650 55.803 -0.260 0.000 0.888 166 Q CB 0.664 29.218 28.738 -0.305 0.000 1.222 166 Q HN 0.279 nan 8.270 nan 0.000 0.400 167 D N 0.235 120.531 120.400 -0.174 0.000 2.377 167 D HA 0.078 4.718 4.640 -0.000 0.000 0.245 167 D C 0.388 176.639 176.300 -0.081 0.000 1.196 167 D CA 0.313 54.255 54.000 -0.096 0.000 0.962 167 D CB 0.976 41.725 40.800 -0.084 0.000 1.127 167 D HN 0.607 nan 8.370 nan 0.000 0.471 168 S N 0.279 115.950 115.700 -0.047 0.000 2.527 168 S HA 0.005 4.474 4.470 -0.000 0.000 0.227 168 S C 1.624 176.207 174.600 -0.028 0.000 1.059 168 S CA -0.381 57.800 58.200 -0.031 0.000 0.919 168 S CB -0.025 63.170 63.200 -0.009 0.000 0.805 168 S HN 0.426 nan 8.310 nan 0.000 0.500 169 K N 2.199 122.583 120.400 -0.026 0.000 2.097 169 K HA -0.179 4.141 4.320 -0.000 0.000 0.206 169 K C 0.772 177.354 176.600 -0.030 0.000 1.049 169 K CA 2.069 58.344 56.287 -0.021 0.000 0.933 169 K CB -0.066 32.425 32.500 -0.015 0.000 0.717 169 K HN 0.631 nan 8.250 nan 0.000 0.442 170 D N -3.235 117.139 120.400 -0.044 0.000 2.490 170 D HA 0.098 4.738 4.640 -0.000 0.000 0.246 170 D C -0.471 175.779 176.300 -0.084 0.000 1.196 170 D CA -0.212 53.757 54.000 -0.052 0.000 0.812 170 D CB 0.751 41.532 40.800 -0.032 0.000 1.191 170 D HN -0.040 nan 8.370 nan 0.000 0.531 171 S N -0.371 115.265 115.700 -0.106 0.000 3.929 171 S HA -0.116 4.353 4.470 -0.000 0.000 0.351 171 S C 0.176 174.670 174.600 -0.177 0.000 1.021 171 S CA 0.845 58.952 58.200 -0.156 0.000 1.049 171 S CB -2.148 60.952 63.200 -0.167 0.000 0.872 171 S HN 0.831 nan 8.310 nan 0.000 0.479 172 T N -1.906 112.530 114.554 -0.195 0.000 2.604 172 T HA 0.880 5.230 4.350 -0.000 0.000 0.267 172 T C -0.498 173.880 174.700 -0.536 0.000 0.923 172 T CA -0.783 61.202 62.100 -0.193 0.000 1.077 172 T CB 1.218 70.068 68.868 -0.030 0.000 1.392 172 T HN 0.193 nan 8.240 nan 0.000 0.531 173 Y N -1.067 119.032 120.300 -0.335 0.000 2.705 173 Y HA 0.784 5.334 4.550 -0.000 0.000 0.332 173 Y C 0.009 175.509 175.900 -0.666 0.000 1.157 173 Y CA -1.047 56.763 58.100 -0.484 0.000 1.091 173 Y CB 2.084 40.184 38.460 -0.600 0.000 1.301 173 Y HN 0.815 nan 8.280 nan 0.000 0.488 174 S N 0.909 116.522 115.700 -0.146 0.000 2.579 174 S HA 0.821 5.291 4.470 -0.000 0.000 0.272 174 S C -1.296 173.511 174.600 0.345 0.000 1.141 174 S CA -0.944 57.355 58.200 0.164 0.000 0.843 174 S CB 2.275 65.528 63.200 0.089 0.000 1.122 174 S HN 0.652 nan 8.310 nan 0.000 0.468 175 M N -0.133 119.707 119.600 0.401 0.000 2.682 175 M HA 0.802 5.281 4.480 -0.000 0.000 0.272 175 M C -1.575 174.799 176.300 0.123 0.000 1.232 175 M CA -0.464 54.923 55.300 0.145 0.000 0.849 175 M CB 1.975 34.468 32.600 -0.177 0.000 1.695 175 M HN 0.474 nan 8.290 nan 0.000 0.481 176 S N 0.810 116.550 115.700 0.067 0.000 2.532 176 S HA 0.778 5.247 4.470 -0.000 0.000 0.299 176 S C -1.629 173.006 174.600 0.058 0.000 1.105 176 S CA -0.430 57.893 58.200 0.205 0.000 1.018 176 S CB 1.869 65.253 63.200 0.306 0.000 1.021 176 S HN 0.811 nan 8.310 nan 0.000 0.483 177 S N 3.068 118.834 115.700 0.110 0.000 2.659 177 S HA 0.682 5.152 4.470 -0.000 0.000 0.312 177 S C -1.027 173.738 174.600 0.276 0.000 1.114 177 S CA -0.390 57.917 58.200 0.179 0.000 1.063 177 S CB 1.033 64.377 63.200 0.241 0.000 0.996 177 S HN 0.772 nan 8.310 nan 0.000 0.478 178 T N 4.658 119.292 114.554 0.133 0.000 2.829 178 T HA 0.567 4.916 4.350 -0.000 0.000 0.280 178 T C -1.057 173.553 174.700 -0.150 0.000 0.999 178 T CA -0.474 61.633 62.100 0.012 0.000 0.983 178 T CB 1.371 70.233 68.868 -0.012 0.000 0.968 178 T HN 0.503 nan 8.240 nan 0.000 0.446 179 L N 3.125 124.123 121.223 -0.375 0.000 2.319 179 L HA 0.578 4.918 4.340 -0.000 0.000 0.281 179 L C -0.533 176.136 176.870 -0.336 0.000 1.005 179 L CA -0.055 54.469 54.840 -0.526 0.000 0.828 179 L CB 1.453 42.853 42.059 -1.099 0.000 1.227 179 L HN 0.656 nan 8.230 nan 0.000 0.415 180 T N 6.440 120.863 114.554 -0.218 0.000 2.779 180 T HA 0.643 4.993 4.350 -0.000 0.000 0.280 180 T C -0.539 174.090 174.700 -0.117 0.000 0.987 180 T CA -0.485 61.520 62.100 -0.159 0.000 0.966 180 T CB 0.887 69.689 68.868 -0.110 0.000 0.933 180 T HN 0.566 nan 8.240 nan 0.000 0.442 181 L N -0.081 121.079 121.223 -0.104 0.000 2.376 181 L HA 0.763 5.103 4.340 -0.000 0.000 0.258 181 L C -0.208 176.641 176.870 -0.035 0.000 1.013 181 L CA -1.306 53.506 54.840 -0.047 0.000 0.822 181 L CB 1.446 43.506 42.059 0.002 0.000 1.388 181 L HN 0.453 nan 8.230 nan 0.000 0.413 182 T N -0.335 114.213 114.554 -0.009 0.000 2.906 182 T HA 0.005 4.355 4.350 -0.000 0.000 0.320 182 T C 1.173 175.887 174.700 0.024 0.000 1.088 182 T CA -0.011 62.087 62.100 -0.002 0.000 1.120 182 T CB 0.976 69.846 68.868 0.003 0.000 1.000 182 T HN 0.892 nan 8.240 nan 0.000 0.550 183 K N 1.264 121.678 120.400 0.024 0.000 2.173 183 K HA -0.264 4.056 4.320 -0.000 0.000 0.207 183 K C 0.863 177.521 176.600 0.097 0.000 1.046 183 K CA 2.050 58.377 56.287 0.068 0.000 0.929 183 K CB -0.215 32.312 32.500 0.044 0.000 0.720 183 K HN 0.548 nan 8.250 nan 0.000 0.453 184 D N 1.239 121.669 120.400 0.049 0.000 2.081 184 D HA -0.154 4.486 4.640 -0.000 0.000 0.194 184 D C 1.857 178.173 176.300 0.027 0.000 0.986 184 D CA 1.196 55.210 54.000 0.025 0.000 0.837 184 D CB -0.471 40.329 40.800 -0.000 0.000 0.985 184 D HN 0.308 nan 8.370 nan 0.000 0.448 185 E N -0.424 119.792 120.200 0.027 0.000 2.136 185 E HA -0.260 4.090 4.350 -0.000 0.000 0.202 185 E C 2.073 178.759 176.600 0.143 0.000 1.019 185 E CA 1.073 57.489 56.400 0.025 0.000 0.819 185 E CB -0.303 29.434 29.700 0.062 0.000 0.739 185 E HN 0.329 nan 8.360 nan 0.000 0.458 186 Y N 2.076 122.399 120.300 0.037 0.000 2.070 186 Y HA -0.232 4.318 4.550 0.000 0.000 0.280 186 Y C 2.082 178.057 175.900 0.124 0.000 1.148 186 Y CA 1.759 59.896 58.100 0.062 0.000 1.125 186 Y CB -0.302 38.133 38.460 -0.042 0.000 0.975 186 Y HN -0.039 nan 8.280 nan 0.000 0.492 187 E N 0.129 120.311 120.200 -0.031 0.000 2.333 187 E HA -0.209 4.141 4.350 -0.000 0.000 0.198 187 E C 2.064 178.612 176.600 -0.085 0.000 1.007 187 E CA 0.981 57.309 56.400 -0.121 0.000 0.845 187 E CB -0.314 29.367 29.700 -0.032 0.000 0.766 187 E HN 0.489 nan 8.360 nan 0.000 0.507 188 R N -0.056 120.393 120.500 -0.085 0.000 2.312 188 R HA 0.011 4.351 4.340 -0.000 0.000 0.205 188 R C 0.135 176.318 176.300 -0.195 0.000 0.904 188 R CA 0.214 56.215 56.100 -0.166 0.000 1.052 188 R CB 0.337 30.479 30.300 -0.264 0.000 1.014 188 R HN 0.038 nan 8.270 nan 0.000 0.503 189 H N -2.003 117.095 119.070 0.048 0.000 2.855 189 H HA 0.207 4.763 4.556 -0.000 0.000 0.363 189 H C -0.315 175.029 175.328 0.026 0.000 1.185 189 H CA -0.829 55.227 56.048 0.014 0.000 1.174 189 H CB 1.924 31.669 29.762 -0.027 0.000 1.857 189 H HN -0.083 nan 8.280 nan 0.000 0.565 190 N N -0.366 118.388 118.700 0.090 0.000 2.684 190 N HA -0.050 4.690 4.740 -0.000 0.000 0.220 190 N C -0.378 175.170 175.510 0.063 0.000 1.037 190 N CA 0.457 53.550 53.050 0.072 0.000 0.975 190 N CB 0.485 38.983 38.487 0.019 0.000 1.426 190 N HN 0.432 nan 8.380 nan 0.000 0.450 191 S N -0.406 115.194 115.700 -0.166 0.000 2.462 191 S HA 0.420 4.890 4.470 -0.000 0.000 0.294 191 S C -1.344 172.906 174.600 -0.584 0.000 1.144 191 S CA -0.635 57.409 58.200 -0.260 0.000 1.088 191 S CB 0.579 63.661 63.200 -0.196 0.000 1.009 191 S HN 0.220 nan 8.310 nan 0.000 0.484 192 Y N 1.404 121.397 120.300 -0.510 0.000 2.345 192 Y HA 0.471 5.020 4.550 -0.000 0.000 0.331 192 Y C 0.528 176.251 175.900 -0.295 0.000 0.959 192 Y CA -0.591 57.282 58.100 -0.378 0.000 1.204 192 Y CB 1.979 40.152 38.460 -0.478 0.000 1.135 192 Y HN 0.681 nan 8.280 nan 0.000 0.477 193 T N 2.578 117.107 114.554 -0.042 0.000 2.888 193 T HA 0.404 4.754 4.350 -0.000 0.000 0.284 193 T C -1.138 173.425 174.700 -0.227 0.000 1.017 193 T CA -0.548 61.485 62.100 -0.113 0.000 1.022 193 T CB 1.332 70.117 68.868 -0.138 0.000 1.013 193 T HN 0.705 nan 8.240 nan 0.000 0.465 194 c N 3.589 121.940 118.600 -0.414 0.000 2.322 194 c HA 0.527 5.097 4.570 -0.000 0.000 0.324 194 c C -0.510 173.315 174.090 -0.442 0.000 1.249 194 c CA -0.527 55.361 56.329 -0.736 0.000 1.453 194 c CB -0.544 41.437 42.510 -0.881 0.000 2.145 194 c HN 0.918 nan 8.230 nan 0.000 0.466 195 E N 4.046 124.004 120.200 -0.403 0.000 2.129 195 E HA 0.504 4.854 4.350 -0.000 0.000 0.268 195 E C -0.482 175.961 176.600 -0.262 0.000 0.900 195 E CA -0.219 56.023 56.400 -0.265 0.000 0.755 195 E CB 1.764 31.353 29.700 -0.185 0.000 1.117 195 E HN 0.793 nan 8.360 nan 0.000 0.410 196 A N 3.386 126.061 122.820 -0.241 0.000 2.478 196 A HA 0.216 4.536 4.320 -0.000 0.000 0.327 196 A C 0.135 177.631 177.584 -0.146 0.000 1.431 196 A CA -0.451 51.437 52.037 -0.248 0.000 1.014 196 A CB 0.107 18.915 19.000 -0.320 0.000 1.143 196 A HN 0.442 nan 8.150 nan 0.000 0.532 197 T N 3.215 117.714 114.554 -0.091 0.000 2.743 197 T HA 0.234 4.584 4.350 -0.000 0.000 0.290 197 T C 0.208 174.953 174.700 0.075 0.000 0.908 197 T CA 0.602 62.695 62.100 -0.012 0.000 1.092 197 T CB -0.411 68.449 68.868 -0.014 0.000 0.882 197 T HN 0.734 nan 8.240 nan 0.000 0.531 198 H N 2.036 121.084 119.070 -0.038 0.000 3.047 198 H HA 0.507 5.063 4.556 -0.000 0.000 0.253 198 H C 1.202 176.540 175.328 0.017 0.000 1.587 198 H CA -0.917 55.126 56.048 -0.008 0.000 1.652 198 H CB 1.109 30.875 29.762 0.007 0.000 1.618 198 H HN 0.464 nan 8.280 nan 0.000 0.956 199 K N -0.685 119.554 120.400 -0.268 0.000 2.107 199 K HA 0.039 4.359 4.320 -0.000 0.000 0.211 199 K C -0.092 176.457 176.600 -0.085 0.000 1.024 199 K CA 0.708 56.883 56.287 -0.187 0.000 0.953 199 K CB -0.364 31.981 32.500 -0.258 0.000 0.831 199 K HN 0.684 nan 8.250 nan 0.000 0.454 200 T N 1.248 115.749 114.554 -0.088 0.000 2.759 200 T HA 0.102 4.452 4.350 -0.000 0.000 0.273 200 T C -0.405 174.308 174.700 0.022 0.000 0.938 200 T CA 0.135 62.230 62.100 -0.008 0.000 1.197 200 T CB -0.089 68.788 68.868 0.015 0.000 0.887 200 T HN 0.375 nan 8.240 nan 0.000 0.540 201 S N 2.201 117.910 115.700 0.015 0.000 3.877 201 S HA -0.152 4.318 4.470 -0.000 0.000 0.520 201 S C 0.773 175.386 174.600 0.022 0.000 0.778 201 S CA 0.168 58.380 58.200 0.020 0.000 1.362 201 S CB -2.550 60.663 63.200 0.023 0.000 0.850 201 S HN 1.378 nan 8.310 nan 0.000 0.695 202 T N -0.409 114.156 114.554 0.018 0.000 3.490 202 T HA -0.185 4.165 4.350 -0.000 0.000 0.380 202 T C 0.338 175.049 174.700 0.019 0.000 0.766 202 T CA 1.246 63.356 62.100 0.016 0.000 1.878 202 T CB -1.582 67.292 68.868 0.009 0.000 1.775 202 T HN 1.677 nan 8.240 nan 0.000 0.663 203 S N -0.475 115.244 115.700 0.031 0.000 2.707 203 S HA 0.668 5.138 4.470 -0.000 0.000 0.303 203 S C -3.102 171.513 174.600 0.026 0.000 1.132 203 S CA -1.539 56.676 58.200 0.025 0.000 1.046 203 S CB 2.438 65.656 63.200 0.030 0.000 1.004 203 S HN 0.036 nan 8.310 nan 0.000 0.483 204 P HA 0.542 nan 4.420 nan 0.000 0.292 204 P C -0.860 176.414 177.300 -0.043 0.000 1.283 204 P CA -0.650 62.435 63.100 -0.025 0.000 0.835 204 P CB 0.813 32.488 31.700 -0.042 0.000 1.017 205 I N 2.144 122.672 120.570 -0.070 0.000 2.353 205 I HA 0.314 4.483 4.170 -0.000 0.000 0.293 205 I C -0.319 175.733 176.117 -0.109 0.000 0.992 205 I CA -0.786 60.468 61.300 -0.077 0.000 1.268 205 I CB 1.324 39.272 38.000 -0.087 0.000 1.387 205 I HN -0.052 nan 8.210 nan 0.000 0.478 206 V N 6.259 126.116 119.914 -0.095 0.000 2.487 206 V HA 0.401 4.521 4.120 -0.000 0.000 0.298 206 V C -0.248 175.782 176.094 -0.107 0.000 1.028 206 V CA -0.707 61.523 62.300 -0.117 0.000 0.860 206 V CB 1.940 33.703 31.823 -0.099 0.000 0.991 206 V HN 0.656 nan 8.190 nan 0.000 0.427 207 K N 3.127 123.447 120.400 -0.134 0.000 2.316 207 K HA 0.854 5.174 4.320 -0.000 0.000 0.251 207 K C -0.825 175.713 176.600 -0.102 0.000 0.934 207 K CA -0.122 56.101 56.287 -0.106 0.000 0.802 207 K CB 2.100 34.534 32.500 -0.111 0.000 1.171 207 K HN 0.751 nan 8.250 nan 0.000 0.426 208 S N 1.864 117.531 115.700 -0.055 0.000 2.596 208 S HA 0.669 5.139 4.470 -0.000 0.000 0.270 208 S C -1.610 173.024 174.600 0.055 0.000 1.155 208 S CA -0.862 57.305 58.200 -0.054 0.000 0.827 208 S CB 0.618 63.761 63.200 -0.094 0.000 1.130 208 S HN 0.587 nan 8.310 nan 0.000 0.467 209 F N -0.592 119.399 119.950 0.068 0.000 2.650 209 F HA 0.744 5.270 4.527 -0.001 0.000 0.320 209 F C -1.173 174.695 175.800 0.114 0.000 1.091 209 F CA -1.011 57.031 58.000 0.070 0.000 0.962 209 F CB 1.109 40.150 39.000 0.068 0.000 1.363 209 F HN 0.406 nan 8.300 nan 0.000 0.482 210 N N 2.226 121.198 118.700 0.454 0.000 2.442 210 N HA 0.250 4.990 4.740 -0.000 0.000 0.274 210 N C -0.727 175.077 175.510 0.490 0.000 1.002 210 N CA -0.646 52.580 53.050 0.294 0.000 0.910 210 N CB 2.449 41.020 38.487 0.140 0.000 1.244 210 N HN 0.707 nan 8.380 nan 0.000 0.492 211 R N 0.000 120.827 120.500 0.545 0.000 2.786 211 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 211 R CA 0.000 56.349 56.100 0.416 0.000 0.921 211 R CB 0.000 30.427 30.300 0.212 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535