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 3qbm_1_B DATA FIRST_RESID 2 DATA SEQUENCE RKGQETRERV VAQAAALFNV SGYAGTAISD IXAATGLEKG GIYRHFESKE DATA SEQUENCE QLALAAFDYA AEKVRERFAV GLAGHKHTVD TIIAFLDVFR SYAERPPLVG DATA SEQUENCE GCPILNTAIE SDDTNPXLRE RVRAVIDEWR ETIRTLVQTG IARGEIRPEV DATA SEQUENCE DADRLALLII ATXEGAVXLA RILETATPLE HAYTHLATYI TQQVRLA 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.311 176.300 0.018 0.000 0.893 2 R CA 0.000 56.109 56.100 0.016 0.000 0.921 2 R CB 0.000 30.307 30.300 0.012 0.000 0.687 3 K N 0.838 121.250 120.400 0.021 0.000 2.020 3 K HA -0.024 4.297 4.320 0.001 0.000 0.212 3 K C 1.923 178.548 176.600 0.042 0.000 1.050 3 K CA 2.233 58.536 56.287 0.026 0.000 0.929 3 K CB -1.814 30.704 32.500 0.029 0.000 0.714 3 K HN 0.539 nan 8.250 nan 0.000 0.443 4 G N 0.436 109.278 108.800 0.070 0.000 2.446 4 G HA2 -0.313 3.647 3.960 0.001 0.000 0.217 4 G HA3 -0.313 3.647 3.960 0.001 0.000 0.217 4 G C 1.916 176.858 174.900 0.070 0.000 1.168 4 G CA 1.102 46.286 45.100 0.141 0.000 0.771 4 G HN 0.707 nan 8.290 nan 0.000 0.551 5 Q N -0.175 119.644 119.800 0.032 0.000 2.119 5 Q HA -0.055 4.285 4.340 0.001 0.000 0.201 5 Q C 2.498 178.490 176.000 -0.014 0.000 0.972 5 Q CA 1.220 57.030 55.803 0.011 0.000 0.847 5 Q CB -0.035 28.715 28.738 0.019 0.000 0.903 5 Q HN 0.615 nan 8.270 nan 0.000 0.433 6 E N -0.466 119.725 120.200 -0.015 0.000 2.112 6 E HA -0.080 4.270 4.350 0.001 0.000 0.190 6 E C 1.888 178.447 176.600 -0.068 0.000 0.979 6 E CA 1.146 57.531 56.400 -0.026 0.000 0.814 6 E CB 0.172 29.864 29.700 -0.012 0.000 0.762 6 E HN 0.203 nan 8.360 nan 0.000 0.460 7 T N 0.814 115.309 114.554 -0.099 0.000 2.821 7 T HA -0.137 4.214 4.350 0.001 0.000 0.267 7 T C 1.816 176.312 174.700 -0.340 0.000 1.046 7 T CA 1.042 63.032 62.100 -0.183 0.000 1.139 7 T CB -0.081 68.705 68.868 -0.137 0.000 0.871 7 T HN 0.099 nan 8.240 nan 0.000 0.454 8 R N 0.887 121.141 120.500 -0.410 0.000 2.081 8 R HA -0.125 4.216 4.340 0.001 0.000 0.235 8 R C 2.357 178.607 176.300 -0.084 0.000 1.131 8 R CA 1.660 57.571 56.100 -0.314 0.000 0.960 8 R CB -0.136 30.045 30.300 -0.198 0.000 0.856 8 R HN 0.241 nan 8.270 nan 0.000 0.436 9 E N 0.465 120.622 120.200 -0.071 0.000 2.077 9 E HA -0.156 4.195 4.350 0.001 0.000 0.193 9 E C 1.945 178.472 176.600 -0.121 0.000 0.989 9 E CA 1.541 57.913 56.400 -0.046 0.000 0.800 9 E CB 0.074 29.776 29.700 0.003 0.000 0.746 9 E HN 0.297 nan 8.360 nan 0.000 0.452 10 R N -0.226 120.205 120.500 -0.115 0.000 2.090 10 R HA -0.038 4.303 4.340 0.001 0.000 0.228 10 R C 2.395 178.598 176.300 -0.161 0.000 1.110 10 R CA 1.202 57.224 56.100 -0.131 0.000 0.973 10 R CB -0.447 29.797 30.300 -0.095 0.000 0.869 10 R HN 0.146 nan 8.270 nan 0.000 0.440 11 V N 1.571 121.404 119.914 -0.136 0.000 2.261 11 V HA -0.233 3.888 4.120 0.001 0.000 0.246 11 V C 2.664 178.655 176.094 -0.171 0.000 1.047 11 V CA 2.039 64.269 62.300 -0.116 0.000 1.015 11 V CB -0.662 31.153 31.823 -0.014 0.000 0.642 11 V HN 0.255 nan 8.190 nan 0.000 0.446 12 V N -0.500 119.326 119.914 -0.147 0.000 2.407 12 V HA -0.162 3.959 4.120 0.001 0.000 0.248 12 V C 2.457 178.251 176.094 -0.499 0.000 1.055 12 V CA 2.000 64.158 62.300 -0.237 0.000 1.049 12 V CB -1.402 30.365 31.823 -0.093 0.000 0.662 12 V HN 0.391 nan 8.190 nan 0.000 0.455 13 A N -0.323 122.085 122.820 -0.687 0.000 1.877 13 A HA -0.163 4.158 4.320 0.001 0.000 0.216 13 A C 2.265 179.618 177.584 -0.386 0.000 1.186 13 A CA 1.830 53.340 52.037 -0.878 0.000 0.620 13 A CB -0.591 18.077 19.000 -0.553 0.000 0.822 13 A HN 0.594 nan 8.150 nan 0.000 0.443 14 Q N -0.547 119.086 119.800 -0.278 0.000 2.083 14 Q HA -0.045 4.295 4.340 0.001 0.000 0.198 14 Q C 2.461 178.305 176.000 -0.260 0.000 0.969 14 Q CA 1.442 57.117 55.803 -0.212 0.000 0.838 14 Q CB -0.745 27.885 28.738 -0.179 0.000 0.900 14 Q HN 0.637 nan 8.270 nan 0.000 0.436 15 A N 1.457 124.091 122.820 -0.311 0.000 1.883 15 A HA -0.166 4.155 4.320 0.001 0.000 0.217 15 A C 2.369 179.756 177.584 -0.328 0.000 1.186 15 A CA 2.211 53.969 52.037 -0.465 0.000 0.624 15 A CB -0.805 17.980 19.000 -0.358 0.000 0.822 15 A HN 0.375 nan 8.150 nan 0.000 0.444 16 A N -0.282 122.493 122.820 -0.075 0.000 1.908 16 A HA 0.123 4.444 4.320 0.001 0.000 0.218 16 A C 2.521 180.126 177.584 0.036 0.000 1.181 16 A CA 2.286 54.393 52.037 0.116 0.000 0.627 16 A CB -1.053 18.053 19.000 0.177 0.000 0.818 16 A HN 1.131 nan 8.150 nan 0.000 0.445 17 A N -0.391 122.401 122.820 -0.048 0.000 1.902 17 A HA -0.024 4.297 4.320 0.001 0.000 0.217 17 A C 2.185 179.715 177.584 -0.088 0.000 1.181 17 A CA 1.524 53.531 52.037 -0.050 0.000 0.623 17 A CB -0.543 18.419 19.000 -0.063 0.000 0.818 17 A HN 0.476 nan 8.150 nan 0.000 0.443 18 L N -2.139 118.977 121.223 -0.177 0.000 2.072 18 L HA -0.088 4.252 4.340 0.001 0.000 0.205 18 L C 2.422 179.187 176.870 -0.175 0.000 1.079 18 L CA 0.903 55.616 54.840 -0.211 0.000 0.752 18 L CB -0.560 41.306 42.059 -0.321 0.000 0.906 18 L HN 0.315 nan 8.230 nan 0.000 0.436 19 F N 0.540 120.372 119.950 -0.197 0.000 2.171 19 F HA -0.205 4.323 4.527 0.001 0.000 0.300 19 F C 2.389 177.984 175.800 -0.342 0.000 1.090 19 F CA 1.266 59.039 58.000 -0.380 0.000 1.293 19 F CB -0.943 37.716 39.000 -0.569 0.000 1.013 19 F HN 0.161 nan 8.300 nan 0.000 0.486 20 N N -0.029 118.671 118.700 0.000 0.000 2.381 20 N HA -0.109 4.632 4.740 0.001 0.000 0.182 20 N C 1.653 177.158 175.510 -0.008 0.000 1.025 20 N CA 0.810 53.862 53.050 0.003 0.000 0.888 20 N CB -0.008 38.494 38.487 0.024 0.000 0.965 20 N HN 0.082 nan 8.380 nan 0.000 0.438 21 V N -1.471 118.428 119.914 -0.025 0.000 2.492 21 V HA 0.088 4.209 4.120 0.001 0.000 0.241 21 V C 1.483 177.567 176.094 -0.016 0.000 1.041 21 V CA 1.263 63.551 62.300 -0.020 0.000 1.057 21 V CB 0.032 31.837 31.823 -0.031 0.000 0.711 21 V HN 0.203 nan 8.190 nan 0.000 0.468 22 S N -0.874 114.811 115.700 -0.026 0.000 2.540 22 S HA 0.503 4.974 4.470 0.001 0.000 0.218 22 S C 0.745 175.346 174.600 0.003 0.000 0.977 22 S CA 0.573 58.768 58.200 -0.009 0.000 0.918 22 S CB 0.604 63.796 63.200 -0.013 0.000 0.806 22 S HN 0.929 nan 8.310 nan 0.000 0.496 23 G N 0.644 109.421 108.800 -0.038 0.000 2.756 23 G HA2 -0.236 3.725 3.960 0.001 0.000 0.678 23 G HA3 -0.236 3.725 3.960 0.001 0.000 0.678 23 G C -0.050 174.806 174.900 -0.074 0.000 1.349 23 G CA -0.337 44.713 45.100 -0.083 0.000 0.847 23 G HN 0.200 nan 8.290 nan 0.000 0.548 24 Y N 0.451 120.782 120.300 0.053 0.000 2.130 24 Y HA 0.192 4.742 4.550 0.001 0.000 0.287 24 Y C 3.322 179.272 175.900 0.084 0.000 1.124 24 Y CA 2.714 60.769 58.100 -0.075 0.000 1.118 24 Y CB -0.900 37.364 38.460 -0.326 0.000 0.994 24 Y HN 0.862 nan 8.280 nan 0.000 0.497 25 A N 0.106 123.034 122.820 0.180 0.000 1.978 25 A HA -0.124 4.197 4.320 0.001 0.000 0.220 25 A C 2.380 180.030 177.584 0.109 0.000 1.170 25 A CA 1.875 53.986 52.037 0.124 0.000 0.636 25 A CB -1.415 17.637 19.000 0.087 0.000 0.810 25 A HN 0.501 nan 8.150 nan 0.000 0.448 26 G N -1.808 107.051 108.800 0.098 0.000 3.042 26 G HA2 0.282 4.243 3.960 0.001 0.000 0.212 26 G HA3 0.282 4.243 3.960 0.001 0.000 0.212 26 G C 0.403 175.340 174.900 0.061 0.000 1.166 26 G CA 0.639 45.779 45.100 0.067 0.000 0.767 26 G HN 0.351 nan 8.290 nan 0.000 0.546 27 T N 1.706 116.323 114.554 0.106 0.000 2.733 27 T HA 0.585 4.936 4.350 0.001 0.000 0.294 27 T C 0.310 175.048 174.700 0.064 0.000 0.956 27 T CA -0.219 61.911 62.100 0.050 0.000 0.987 27 T CB 1.495 70.369 68.868 0.010 0.000 0.920 27 T HN 0.272 nan 8.240 nan 0.000 0.470 28 A N 3.188 126.014 122.820 0.011 0.000 2.363 28 A HA 0.431 4.752 4.320 0.001 0.000 0.270 28 A C 1.552 179.134 177.584 -0.003 0.000 1.121 28 A CA -0.568 51.483 52.037 0.024 0.000 0.800 28 A CB -0.101 18.906 19.000 0.012 0.000 1.052 28 A HN 0.875 nan 8.150 nan 0.000 0.493 29 I N 3.117 123.707 120.570 0.034 0.000 2.248 29 I HA -0.294 3.877 4.170 0.001 0.000 0.248 29 I C 2.584 178.682 176.117 -0.032 0.000 1.107 29 I CA 2.735 64.038 61.300 0.005 0.000 1.373 29 I CB -0.243 37.800 38.000 0.072 0.000 1.055 29 I HN 0.773 nan 8.210 nan 0.000 0.418 30 S N -0.392 115.305 115.700 -0.005 0.000 2.383 30 S HA -0.229 4.242 4.470 0.001 0.000 0.229 30 S C 1.834 176.409 174.600 -0.043 0.000 1.030 30 S CA 1.515 59.707 58.200 -0.014 0.000 1.002 30 S CB -0.802 62.400 63.200 0.004 0.000 0.829 30 S HN 0.518 nan 8.310 nan 0.000 0.467 31 D N 1.688 122.054 120.400 -0.057 0.000 2.144 31 D HA 0.167 4.808 4.640 0.001 0.000 0.200 31 D C 1.135 177.364 176.300 -0.118 0.000 0.978 31 D CA 0.540 54.492 54.000 -0.080 0.000 0.833 31 D CB -0.292 40.459 40.800 -0.081 0.000 0.961 31 D HN 0.462 nan 8.370 nan 0.000 0.470 35 A N 0.658 123.428 122.820 -0.082 0.000 2.206 35 A HA 0.290 4.611 4.320 0.001 0.000 0.211 35 A C 1.621 179.154 177.584 -0.084 0.000 1.158 35 A CA 2.313 54.298 52.037 -0.087 0.000 0.761 35 A CB -0.788 18.143 19.000 -0.115 0.000 0.801 35 A HN 1.230 nan 8.150 nan 0.000 0.473 36 T N -5.829 108.678 114.554 -0.079 0.000 3.170 36 T HA 0.438 4.789 4.350 0.001 0.000 0.288 36 T C 1.096 175.768 174.700 -0.046 0.000 0.992 36 T CA 0.863 62.921 62.100 -0.070 0.000 0.909 36 T CB 0.102 68.921 68.868 -0.083 0.000 1.133 36 T HN 1.557 nan 8.240 nan 0.000 0.530 37 G N 1.891 110.667 108.800 -0.039 0.000 2.198 37 G HA2 -0.215 3.745 3.960 0.001 0.000 0.260 37 G HA3 -0.215 3.745 3.960 0.001 0.000 0.260 37 G C 0.335 175.227 174.900 -0.015 0.000 1.025 37 G CA 0.453 45.539 45.100 -0.024 0.000 0.769 37 G HN 0.624 nan 8.290 nan 0.000 0.507 38 L N 0.458 121.668 121.223 -0.021 0.000 3.066 38 L HA 0.220 4.561 4.340 0.001 0.000 0.265 38 L C 2.189 179.053 176.870 -0.010 0.000 1.232 38 L CA 0.309 55.142 54.840 -0.012 0.000 1.031 38 L CB 0.139 42.186 42.059 -0.020 0.000 1.379 38 L HN 0.400 nan 8.230 nan 0.000 0.563 39 E N -0.081 120.113 120.200 -0.011 0.000 2.267 39 E HA -0.190 4.161 4.350 0.001 0.000 0.197 39 E C 1.115 177.722 176.600 0.011 0.000 0.998 39 E CA 0.984 57.382 56.400 -0.004 0.000 0.830 39 E CB -0.201 29.494 29.700 -0.008 0.000 0.751 39 E HN 0.182 nan 8.360 nan 0.000 0.491 40 K N 0.163 120.572 120.400 0.015 0.000 2.372 40 K HA 0.387 4.708 4.320 0.001 0.000 0.200 40 K C 0.390 177.012 176.600 0.036 0.000 1.022 40 K CA 0.479 56.780 56.287 0.023 0.000 1.125 40 K CB 0.572 33.082 32.500 0.017 0.000 0.855 40 K HN 0.620 nan 8.250 nan 0.000 0.524 41 G N -1.950 106.875 108.800 0.043 0.000 2.357 41 G HA2 0.354 4.315 3.960 0.001 0.000 0.643 41 G HA3 0.354 4.315 3.960 0.001 0.000 0.643 41 G C 0.440 175.376 174.900 0.060 0.000 1.358 41 G CA -0.173 44.969 45.100 0.071 0.000 0.986 41 G HN 0.814 nan 8.290 nan 0.000 0.620 42 G N -1.287 107.566 108.800 0.089 0.000 2.211 42 G HA2 -0.122 3.839 3.960 0.001 0.000 0.201 42 G HA3 -0.122 3.839 3.960 0.001 0.000 0.201 42 G C 1.461 176.395 174.900 0.056 0.000 0.997 42 G CA 0.817 45.960 45.100 0.071 0.000 0.652 42 G HN 1.833 nan 8.290 nan 0.000 0.500 43 I N 0.140 120.681 120.570 -0.049 0.000 2.454 43 I HA 0.013 4.183 4.170 0.001 0.000 0.254 43 I C 2.069 178.135 176.117 -0.084 0.000 1.156 43 I CA 1.326 62.562 61.300 -0.107 0.000 1.433 43 I CB 0.033 37.841 38.000 -0.319 0.000 1.082 43 I HN 0.323 nan 8.210 nan 0.000 0.432 44 Y N 0.479 120.860 120.300 0.134 0.000 2.529 44 Y HA 0.095 4.646 4.550 0.002 0.000 0.290 44 Y C 2.598 178.516 175.900 0.029 0.000 1.177 44 Y CA 0.673 58.841 58.100 0.112 0.000 1.305 44 Y CB -0.997 37.510 38.460 0.080 0.000 1.047 44 Y HN 0.137 nan 8.280 nan 0.000 0.522 45 R N -0.223 120.316 120.500 0.065 0.000 2.148 45 R HA -0.083 4.258 4.340 0.001 0.000 0.227 45 R C 1.387 177.487 176.300 -0.334 0.000 1.103 45 R CA 1.987 57.998 56.100 -0.148 0.000 0.983 45 R CB -1.252 28.891 30.300 -0.261 0.000 0.874 45 R HN 0.519 nan 8.270 nan 0.000 0.451 46 H N -2.743 116.285 119.070 -0.070 0.000 2.729 46 H HA 0.331 4.887 4.556 0.001 0.000 0.263 46 H C -0.622 174.299 175.328 -0.679 0.000 0.961 46 H CA 0.106 55.949 56.048 -0.341 0.000 1.217 46 H CB 0.707 30.260 29.762 -0.347 0.000 1.447 46 H HN 0.374 nan 8.280 nan 0.000 0.496 47 F N 0.360 120.406 119.950 0.161 0.000 2.578 47 F HA 0.247 4.775 4.527 0.001 0.000 0.311 47 F C 1.187 177.109 175.800 0.204 0.000 1.094 47 F CA -0.789 57.301 58.000 0.150 0.000 0.923 47 F CB 1.989 41.066 39.000 0.128 0.000 1.230 47 F HN -0.185 nan 8.300 nan 0.000 0.450 48 E N 0.614 121.007 120.200 0.322 0.000 2.208 48 E HA 0.011 4.362 4.350 0.001 0.000 0.193 48 E C 0.160 176.932 176.600 0.287 0.000 0.988 48 E CA 0.905 57.449 56.400 0.239 0.000 0.828 48 E CB 0.230 30.015 29.700 0.142 0.000 0.763 48 E HN 0.516 nan 8.360 nan 0.000 0.478 49 S N -1.182 114.727 115.700 0.349 0.000 2.588 49 S HA 0.241 4.712 4.470 0.001 0.000 0.269 49 S C 0.185 174.963 174.600 0.296 0.000 1.157 49 S CA -0.976 57.411 58.200 0.312 0.000 0.824 49 S CB 2.019 65.317 63.200 0.163 0.000 1.126 49 S HN -0.005 nan 8.310 nan 0.000 0.464 50 K N 0.568 121.134 120.400 0.276 0.000 2.103 50 K HA -0.149 4.172 4.320 0.001 0.000 0.207 50 K C 1.322 177.998 176.600 0.127 0.000 1.048 50 K CA 2.160 58.567 56.287 0.201 0.000 0.930 50 K CB -0.364 32.264 32.500 0.212 0.000 0.716 50 K HN 0.686 nan 8.250 nan 0.000 0.444 51 E N 0.625 120.879 120.200 0.090 0.000 2.077 51 E HA -0.222 4.129 4.350 0.001 0.000 0.193 51 E C 2.019 178.629 176.600 0.016 0.000 0.989 51 E CA 1.331 57.741 56.400 0.017 0.000 0.800 51 E CB -0.103 29.600 29.700 0.005 0.000 0.746 51 E HN 0.403 nan 8.360 nan 0.000 0.452 52 Q N 0.134 119.985 119.800 0.084 0.000 2.119 52 Q HA -0.146 4.195 4.340 0.001 0.000 0.201 52 Q C 2.090 178.130 176.000 0.067 0.000 0.972 52 Q CA 0.885 56.765 55.803 0.128 0.000 0.847 52 Q CB -0.050 28.834 28.738 0.244 0.000 0.903 52 Q HN 0.296 nan 8.270 nan 0.000 0.433 53 L N 0.590 121.767 121.223 -0.077 0.000 2.083 53 L HA -0.076 4.265 4.340 0.001 0.000 0.209 53 L C 2.147 178.964 176.870 -0.088 0.000 1.083 53 L CA 2.167 56.739 54.840 -0.447 0.000 0.752 53 L CB -0.878 40.915 42.059 -0.444 0.000 0.899 53 L HN 0.222 nan 8.230 nan 0.000 0.433 54 A N -0.387 122.425 122.820 -0.013 0.000 1.902 54 A HA -0.169 4.152 4.320 0.001 0.000 0.217 54 A C 2.255 179.800 177.584 -0.066 0.000 1.181 54 A CA 2.038 53.985 52.037 -0.150 0.000 0.623 54 A CB -0.883 17.895 19.000 -0.370 0.000 0.818 54 A HN 0.514 nan 8.150 nan 0.000 0.443 55 L N -0.881 120.306 121.223 -0.059 0.000 2.017 55 L HA -0.183 4.158 4.340 0.001 0.000 0.208 55 L C 3.115 180.067 176.870 0.137 0.000 1.073 55 L CA 1.103 55.950 54.840 0.012 0.000 0.745 55 L CB -0.657 41.399 42.059 -0.004 0.000 0.894 55 L HN 0.434 nan 8.230 nan 0.000 0.432 56 A N 0.118 123.015 122.820 0.128 0.000 1.933 56 A HA -0.165 4.156 4.320 0.001 0.000 0.218 56 A C 2.521 180.220 177.584 0.191 0.000 1.175 56 A CA 1.787 53.934 52.037 0.183 0.000 0.628 56 A CB -0.658 18.495 19.000 0.255 0.000 0.814 56 A HN 0.410 nan 8.150 nan 0.000 0.444 57 A N -1.344 121.581 122.820 0.176 0.000 1.930 57 A HA 0.005 4.326 4.320 0.001 0.000 0.217 57 A C 2.041 179.811 177.584 0.311 0.000 1.175 57 A CA 1.469 53.658 52.037 0.253 0.000 0.627 57 A CB -0.671 18.578 19.000 0.415 0.000 0.815 57 A HN 0.694 nan 8.150 nan 0.000 0.443 58 F N 1.293 121.357 119.950 0.191 0.000 2.134 58 F HA -0.170 4.358 4.527 0.001 0.000 0.299 58 F C 1.668 177.550 175.800 0.137 0.000 1.097 58 F CA 2.006 60.104 58.000 0.162 0.000 1.264 58 F CB -0.105 38.921 39.000 0.043 0.000 1.001 58 F HN 0.221 nan 8.300 nan 0.000 0.479 59 D N -0.661 119.879 120.400 0.233 0.000 2.144 59 D HA -0.242 4.399 4.640 0.001 0.000 0.199 59 D C 1.947 178.279 176.300 0.053 0.000 0.984 59 D CA 1.503 55.585 54.000 0.136 0.000 0.834 59 D CB -0.807 40.106 40.800 0.188 0.000 0.955 59 D HN 0.461 nan 8.370 nan 0.000 0.465 60 Y N 1.621 121.918 120.300 -0.005 0.000 2.145 60 Y HA -0.220 4.331 4.550 0.001 0.000 0.286 60 Y C 2.307 178.160 175.900 -0.079 0.000 1.145 60 Y CA 1.994 60.084 58.100 -0.016 0.000 1.148 60 Y CB -0.301 38.170 38.460 0.019 0.000 0.981 60 Y HN -0.045 nan 8.280 nan 0.000 0.507 61 A N 0.539 123.354 122.820 -0.009 0.000 1.902 61 A HA -0.143 4.177 4.320 0.001 0.000 0.217 61 A C 2.405 179.814 177.584 -0.291 0.000 1.181 61 A CA 1.959 53.904 52.037 -0.155 0.000 0.623 61 A CB -1.551 17.370 19.000 -0.132 0.000 0.818 61 A HN 0.632 nan 8.150 nan 0.000 0.443 62 A N -0.407 122.153 122.820 -0.434 0.000 1.933 62 A HA -0.147 4.174 4.320 0.001 0.000 0.218 62 A C 1.960 179.462 177.584 -0.137 0.000 1.175 62 A CA 2.160 54.009 52.037 -0.313 0.000 0.628 62 A CB -0.446 18.352 19.000 -0.337 0.000 0.814 62 A HN 0.535 nan 8.150 nan 0.000 0.444 63 E N 0.470 120.575 120.200 -0.159 0.000 2.077 63 E HA -0.165 4.186 4.350 0.001 0.000 0.193 63 E C 1.908 178.415 176.600 -0.155 0.000 0.989 63 E CA 1.503 57.824 56.400 -0.131 0.000 0.800 63 E CB -0.130 29.476 29.700 -0.157 0.000 0.746 63 E HN 0.414 nan 8.360 nan 0.000 0.452 64 K N 0.033 120.279 120.400 -0.258 0.000 2.057 64 K HA -0.072 4.249 4.320 0.001 0.000 0.207 64 K C 2.212 178.754 176.600 -0.097 0.000 1.049 64 K CA 1.199 57.355 56.287 -0.218 0.000 0.931 64 K CB -0.662 31.676 32.500 -0.270 0.000 0.714 64 K HN 0.137 nan 8.250 nan 0.000 0.440 65 V N 1.340 121.235 119.914 -0.031 0.000 2.295 65 V HA -0.227 3.894 4.120 0.001 0.000 0.246 65 V C 2.643 178.896 176.094 0.264 0.000 1.049 65 V CA 1.793 64.176 62.300 0.139 0.000 1.024 65 V CB -0.483 31.507 31.823 0.278 0.000 0.648 65 V HN 0.332 nan 8.190 nan 0.000 0.447 66 R N -0.038 120.582 120.500 0.200 0.000 2.081 66 R HA -0.204 4.137 4.340 0.001 0.000 0.235 66 R C 2.298 178.698 176.300 0.166 0.000 1.131 66 R CA 1.967 58.205 56.100 0.230 0.000 0.960 66 R CB -0.186 30.188 30.300 0.124 0.000 0.856 66 R HN 0.635 nan 8.270 nan 0.000 0.436 67 E N -0.439 119.797 120.200 0.059 0.000 2.110 67 E HA -0.172 4.179 4.350 0.001 0.000 0.193 67 E C 2.158 178.754 176.600 -0.008 0.000 0.988 67 E CA 0.760 57.169 56.400 0.015 0.000 0.804 67 E CB 0.042 29.720 29.700 -0.037 0.000 0.745 67 E HN 0.177 nan 8.360 nan 0.000 0.458 68 R N 0.028 120.494 120.500 -0.057 0.000 2.096 68 R HA -0.094 4.247 4.340 0.001 0.000 0.235 68 R C 2.084 178.221 176.300 -0.272 0.000 1.127 68 R CA 1.115 57.102 56.100 -0.187 0.000 0.968 68 R CB -0.527 29.601 30.300 -0.287 0.000 0.861 68 R HN 0.232 nan 8.270 nan 0.000 0.440 69 F N 0.395 120.309 119.950 -0.061 0.000 2.234 69 F HA 0.008 4.536 4.527 0.001 0.000 0.296 69 F C 2.515 178.322 175.800 0.012 0.000 1.089 69 F CA 0.973 58.928 58.000 -0.074 0.000 1.343 69 F CB -0.670 38.296 39.000 -0.057 0.000 1.040 69 F HN 0.026 nan 8.300 nan 0.000 0.498 70 A N -0.038 122.899 122.820 0.194 0.000 1.902 70 A HA -0.139 4.182 4.320 0.001 0.000 0.217 70 A C 2.338 179.975 177.584 0.087 0.000 1.181 70 A CA 2.059 54.178 52.037 0.137 0.000 0.623 70 A CB -1.222 17.841 19.000 0.104 0.000 0.818 70 A HN 0.170 nan 8.150 nan 0.000 0.443 71 V N -0.150 119.788 119.914 0.040 0.000 2.307 71 V HA -0.153 3.968 4.120 0.001 0.000 0.245 71 V C 2.819 178.928 176.094 0.026 0.000 1.045 71 V CA 1.917 64.226 62.300 0.015 0.000 1.024 71 V CB -1.472 30.339 31.823 -0.021 0.000 0.651 71 V HN 0.609 nan 8.190 nan 0.000 0.449 72 G N -0.346 108.457 108.800 0.004 0.000 2.432 72 G HA2 -0.176 3.785 3.960 0.001 0.000 0.219 72 G HA3 -0.176 3.785 3.960 0.001 0.000 0.219 72 G C 1.352 176.348 174.900 0.160 0.000 1.135 72 G CA 0.724 45.839 45.100 0.025 0.000 0.767 72 G HN 0.441 nan 8.290 nan 0.000 0.550 73 L N 0.770 122.105 121.223 0.187 0.000 2.529 73 L HA 0.456 4.796 4.340 0.001 0.000 0.223 73 L C 1.815 178.859 176.870 0.290 0.000 1.113 73 L CA -0.270 54.731 54.840 0.267 0.000 0.861 73 L CB -0.258 41.947 42.059 0.244 0.000 1.012 73 L HN 0.196 nan 8.230 nan 0.000 0.461 74 A N -0.753 122.168 122.820 0.168 0.000 2.462 74 A HA 0.466 4.786 4.320 0.001 0.000 0.243 74 A C 1.528 179.118 177.584 0.010 0.000 1.076 74 A CA 0.537 52.628 52.037 0.090 0.000 0.773 74 A CB -0.276 18.751 19.000 0.045 0.000 1.010 74 A HN 0.606 nan 8.150 nan 0.000 0.493 75 G N 0.833 109.627 108.800 -0.009 0.000 2.241 75 G HA2 -0.197 3.763 3.960 0.001 0.000 0.244 75 G HA3 -0.197 3.763 3.960 0.001 0.000 0.244 75 G C 0.318 175.142 174.900 -0.127 0.000 0.998 75 G CA 0.404 45.447 45.100 -0.095 0.000 0.621 75 G HN 1.034 nan 8.290 nan 0.000 0.519 76 H N 0.665 119.765 119.070 0.049 0.000 2.629 76 H HA 0.367 4.924 4.556 0.001 0.000 0.357 76 H C 0.999 176.363 175.328 0.060 0.000 1.121 76 H CA 0.447 56.531 56.048 0.059 0.000 1.406 76 H CB 1.321 31.127 29.762 0.074 0.000 1.456 76 H HN 0.149 nan 8.280 nan 0.000 0.579 77 K N 0.641 121.154 120.400 0.187 0.000 2.240 77 K HA -0.012 4.308 4.320 0.001 0.000 0.202 77 K C 0.812 177.493 176.600 0.134 0.000 1.053 77 K CA 0.194 56.557 56.287 0.126 0.000 0.973 77 K CB 0.269 32.826 32.500 0.095 0.000 0.924 77 K HN 0.547 nan 8.250 nan 0.000 0.477 78 H N 2.422 121.535 119.070 0.073 0.000 2.722 78 H HA 0.020 4.577 4.556 0.001 0.000 0.328 78 H C 0.775 176.122 175.328 0.031 0.000 1.067 78 H CA 0.666 56.739 56.048 0.041 0.000 1.447 78 H CB 1.363 31.145 29.762 0.032 0.000 1.469 78 H HN 0.213 nan 8.280 nan 0.000 0.544 79 T N 1.034 115.572 114.554 -0.026 0.000 2.803 79 T HA -0.124 4.227 4.350 0.001 0.000 0.269 79 T C 2.072 176.840 174.700 0.112 0.000 1.052 79 T CA 1.279 63.394 62.100 0.025 0.000 1.136 79 T CB -0.506 68.323 68.868 -0.064 0.000 0.864 79 T HN 0.328 nan 8.240 nan 0.000 0.467 80 V N 2.358 122.453 119.914 0.303 0.000 2.358 80 V HA -0.125 3.996 4.120 0.001 0.000 0.246 80 V C 2.586 178.712 176.094 0.053 0.000 1.047 80 V CA 1.934 64.325 62.300 0.152 0.000 1.035 80 V CB -0.678 31.221 31.823 0.127 0.000 0.658 80 V HN 0.425 nan 8.190 nan 0.000 0.452 81 D N 0.126 120.571 120.400 0.075 0.000 2.149 81 D HA -0.142 4.499 4.640 0.001 0.000 0.198 81 D C 2.263 178.436 176.300 -0.212 0.000 0.990 81 D CA 1.875 55.849 54.000 -0.043 0.000 0.839 81 D CB -0.408 40.426 40.800 0.057 0.000 0.948 81 D HN 0.410 nan 8.370 nan 0.000 0.460 82 T N 0.816 115.309 114.554 -0.102 0.000 2.777 82 T HA -0.025 4.326 4.350 0.001 0.000 0.266 82 T C 2.241 176.924 174.700 -0.029 0.000 1.040 82 T CA 0.438 62.471 62.100 -0.112 0.000 1.141 82 T CB -0.100 68.794 68.868 0.042 0.000 0.868 82 T HN 0.163 nan 8.240 nan 0.000 0.444 83 I N 0.600 121.168 120.570 -0.005 0.000 2.252 83 I HA -0.100 4.071 4.170 0.001 0.000 0.245 83 I C 2.179 178.338 176.117 0.071 0.000 1.102 83 I CA 1.234 62.544 61.300 0.016 0.000 1.385 83 I CB -0.344 37.640 38.000 -0.028 0.000 1.064 83 I HN 0.207 nan 8.210 nan 0.000 0.414 84 I N 0.694 121.268 120.570 0.007 0.000 2.394 84 I HA -0.255 3.916 4.170 0.001 0.000 0.251 84 I C 2.749 178.931 176.117 0.108 0.000 1.136 84 I CA 1.109 62.421 61.300 0.020 0.000 1.425 84 I CB -0.409 37.567 38.000 -0.040 0.000 1.079 84 I HN 0.175 nan 8.210 nan 0.000 0.425 85 A N 0.610 123.421 122.820 -0.015 0.000 1.933 85 A HA -0.255 4.066 4.320 0.001 0.000 0.218 85 A C 2.214 179.875 177.584 0.129 0.000 1.175 85 A CA 1.317 53.349 52.037 -0.010 0.000 0.628 85 A CB -0.923 17.918 19.000 -0.264 0.000 0.814 85 A HN 0.444 nan 8.150 nan 0.000 0.444 86 F N 0.790 120.775 119.950 0.059 0.000 2.126 86 F HA -0.174 4.354 4.527 0.001 0.000 0.299 86 F C 1.929 177.852 175.800 0.204 0.000 1.096 86 F CA 1.847 59.941 58.000 0.156 0.000 1.255 86 F CB -0.203 38.856 39.000 0.099 0.000 0.997 86 F HN 0.161 nan 8.300 nan 0.000 0.479 87 L N -0.220 121.247 121.223 0.407 0.000 2.046 87 L HA -0.237 4.104 4.340 0.001 0.000 0.208 87 L C 2.120 179.176 176.870 0.310 0.000 1.077 87 L CA 1.864 56.928 54.840 0.375 0.000 0.747 87 L CB -0.990 41.246 42.059 0.295 0.000 0.896 87 L HN 0.120 nan 8.230 nan 0.000 0.432 88 D N -0.166 120.393 120.400 0.265 0.000 2.218 88 D HA -0.140 4.500 4.640 0.001 0.000 0.204 88 D C 2.102 178.298 176.300 -0.173 0.000 0.976 88 D CA 0.698 54.702 54.000 0.008 0.000 0.853 88 D CB 0.210 41.015 40.800 0.008 0.000 0.939 88 D HN 0.022 nan 8.370 nan 0.000 0.481 89 V N -0.088 119.652 119.914 -0.291 0.000 2.295 89 V HA -0.225 3.895 4.120 0.001 0.000 0.246 89 V C 2.038 177.637 176.094 -0.825 0.000 1.049 89 V CA 1.442 63.370 62.300 -0.620 0.000 1.024 89 V CB -0.677 30.471 31.823 -1.125 0.000 0.648 89 V HN 0.199 nan 8.190 nan 0.000 0.447 90 F N 0.330 119.806 119.950 -0.789 0.000 2.134 90 F HA -0.136 4.392 4.527 0.001 0.000 0.299 90 F C 2.620 178.084 175.800 -0.560 0.000 1.097 90 F CA 2.017 59.429 58.000 -0.980 0.000 1.264 90 F CB -0.585 38.095 39.000 -0.533 0.000 1.001 90 F HN -0.022 nan 8.300 nan 0.000 0.479 91 R N 0.614 121.049 120.500 -0.110 0.000 2.103 91 R HA -0.204 4.137 4.340 0.001 0.000 0.242 91 R C 2.297 178.533 176.300 -0.107 0.000 1.142 91 R CA 1.902 57.942 56.100 -0.100 0.000 0.960 91 R CB -0.513 29.657 30.300 -0.216 0.000 0.858 91 R HN 0.367 nan 8.270 nan 0.000 0.439 92 S N -0.636 114.981 115.700 -0.139 0.000 2.547 92 S HA -0.100 4.371 4.470 0.001 0.000 0.235 92 S C 1.398 176.060 174.600 0.102 0.000 0.980 92 S CA 0.349 58.516 58.200 -0.054 0.000 0.941 92 S CB -0.299 62.851 63.200 -0.083 0.000 0.763 92 S HN 0.379 nan 8.310 nan 0.000 0.532 93 Y N 1.955 122.209 120.300 -0.076 0.000 2.497 93 Y HA 0.223 4.773 4.550 0.001 0.000 0.292 93 Y C 2.734 178.620 175.900 -0.024 0.000 1.137 93 Y CA -0.553 57.520 58.100 -0.045 0.000 1.285 93 Y CB -1.408 37.060 38.460 0.013 0.000 0.991 93 Y HN 0.418 nan 8.280 nan 0.000 0.556 94 A N 0.185 123.081 122.820 0.125 0.000 1.892 94 A HA -0.184 4.137 4.320 0.001 0.000 0.218 94 A C 1.999 179.603 177.584 0.034 0.000 1.188 94 A CA 2.094 54.168 52.037 0.062 0.000 0.631 94 A CB -0.257 18.752 19.000 0.015 0.000 0.822 94 A HN 0.304 nan 8.150 nan 0.000 0.447 95 E N -2.167 118.044 120.200 0.017 0.000 2.511 95 E HA 0.141 4.492 4.350 0.001 0.000 0.209 95 E C 0.540 177.133 176.600 -0.012 0.000 0.986 95 E CA 0.053 56.452 56.400 -0.002 0.000 0.974 95 E CB 0.555 30.247 29.700 -0.013 0.000 1.030 95 E HN 0.532 nan 8.360 nan 0.000 0.490 96 R N 1.722 122.220 120.500 -0.003 0.000 2.653 96 R HA 0.195 4.535 4.340 0.001 0.000 0.269 96 R C -2.630 173.621 176.300 -0.082 0.000 1.603 96 R CA -1.541 54.538 56.100 -0.034 0.000 1.671 96 R CB 0.924 31.207 30.300 -0.029 0.000 1.300 96 R HN -0.084 nan 8.270 nan 0.000 0.668 97 P HA 0.134 nan 4.420 nan 0.000 0.271 97 P C -2.234 174.808 177.300 -0.430 0.000 1.233 97 P CA -1.015 61.849 63.100 -0.392 0.000 0.789 97 P CB 0.847 32.403 31.700 -0.240 0.000 0.951 98 P HA -0.039 nan 4.420 nan 0.000 0.218 98 P C 0.343 177.517 177.300 -0.211 0.000 1.148 98 P CA 1.572 64.442 63.100 -0.382 0.000 0.822 98 P CB -0.078 31.403 31.700 -0.365 0.000 0.784 99 L N -7.058 114.060 121.223 -0.175 0.000 2.491 99 L HA 0.542 4.883 4.340 0.001 0.000 0.254 99 L C -0.570 176.253 176.870 -0.079 0.000 1.048 99 L CA -1.631 53.157 54.840 -0.086 0.000 0.855 99 L CB 1.375 43.424 42.059 -0.018 0.000 1.466 99 L HN -0.532 nan 8.230 nan 0.000 0.409 100 V N 1.630 121.515 119.914 -0.048 0.000 2.644 100 V HA 0.281 4.402 4.120 0.001 0.000 0.305 100 V C 1.366 177.439 176.094 -0.035 0.000 1.053 100 V CA 2.085 64.360 62.300 -0.043 0.000 1.186 100 V CB 0.168 31.969 31.823 -0.035 0.000 0.895 100 V HN 1.201 nan 8.190 nan 0.000 0.490 101 G N 2.705 111.487 108.800 -0.030 0.000 2.179 101 G HA2 0.211 4.172 3.960 0.001 0.000 0.220 101 G HA3 0.211 4.172 3.960 0.001 0.000 0.220 101 G C 0.869 175.767 174.900 -0.003 0.000 0.990 101 G CA 0.155 45.247 45.100 -0.013 0.000 0.646 101 G HN 2.371 nan 8.290 nan 0.000 0.517 102 G N -1.650 107.131 108.800 -0.032 0.000 2.472 102 G HA2 0.203 4.164 3.960 0.001 0.000 0.205 102 G HA3 0.203 4.164 3.960 0.001 0.000 0.205 102 G C 0.613 175.480 174.900 -0.055 0.000 1.270 102 G CA 0.483 45.568 45.100 -0.025 0.000 0.974 102 G HN 1.965 nan 8.290 nan 0.000 0.542 103 C N 3.410 122.740 119.300 0.049 0.000 2.555 103 C HA 0.588 5.049 4.460 0.001 0.000 0.385 103 C C 0.341 175.431 174.990 0.167 0.000 1.296 103 C CA -0.512 58.582 59.018 0.127 0.000 1.757 103 C CB 0.468 28.462 27.740 0.422 0.000 2.445 103 C HN 0.621 nan 8.230 nan 0.000 0.571 104 P HA -0.092 nan 4.420 nan 0.000 0.229 104 P C 1.478 178.946 177.300 0.281 0.000 1.160 104 P CA 1.218 64.415 63.100 0.162 0.000 0.777 104 P CB 0.023 31.752 31.700 0.047 0.000 0.814 105 I N -0.238 120.518 120.570 0.310 0.000 2.193 105 I HA -0.152 4.018 4.170 0.001 0.000 0.240 105 I C 2.513 178.820 176.117 0.317 0.000 1.084 105 I CA 0.843 62.355 61.300 0.354 0.000 1.365 105 I CB -1.921 36.283 38.000 0.341 0.000 1.064 105 I HN -0.029 nan 8.210 nan 0.000 0.410 106 L N 1.839 123.263 121.223 0.335 0.000 2.012 106 L HA -0.182 4.159 4.340 0.001 0.000 0.210 106 L C 2.144 179.136 176.870 0.204 0.000 1.073 106 L CA 1.960 56.955 54.840 0.259 0.000 0.748 106 L CB -1.012 41.203 42.059 0.262 0.000 0.891 106 L HN 0.183 nan 8.230 nan 0.000 0.431 107 N N -0.785 118.039 118.700 0.207 0.000 2.120 107 N HA -0.139 4.602 4.740 0.001 0.000 0.188 107 N C 1.720 177.350 175.510 0.201 0.000 1.024 107 N CA 1.971 55.125 53.050 0.174 0.000 0.852 107 N CB -0.741 37.835 38.487 0.147 0.000 1.003 107 N HN 0.440 nan 8.380 nan 0.000 0.424 108 T N 0.823 115.539 114.554 0.271 0.000 2.904 108 T HA 0.072 4.423 4.350 0.001 0.000 0.267 108 T C 1.985 176.764 174.700 0.132 0.000 1.059 108 T CA 0.950 63.217 62.100 0.279 0.000 1.137 108 T CB -0.249 68.844 68.868 0.375 0.000 0.879 108 T HN 0.302 nan 8.240 nan 0.000 0.467 109 A N 1.591 124.489 122.820 0.130 0.000 1.892 109 A HA -0.100 4.221 4.320 0.001 0.000 0.218 109 A C 2.147 179.769 177.584 0.062 0.000 1.188 109 A CA 1.430 53.513 52.037 0.076 0.000 0.631 109 A CB -0.773 18.289 19.000 0.103 0.000 0.822 109 A HN 0.375 nan 8.150 nan 0.000 0.447 110 I N -0.242 120.379 120.570 0.085 0.000 2.226 110 I HA -0.195 3.976 4.170 0.001 0.000 0.245 110 I C 2.385 178.537 176.117 0.059 0.000 1.100 110 I CA 1.892 63.233 61.300 0.069 0.000 1.374 110 I CB -0.590 37.456 38.000 0.076 0.000 1.057 110 I HN 0.593 nan 8.210 nan 0.000 0.413 111 E N 0.181 120.430 120.200 0.081 0.000 2.028 111 E HA -0.192 4.159 4.350 0.001 0.000 0.190 111 E C 2.290 178.908 176.600 0.029 0.000 0.984 111 E CA 1.620 58.066 56.400 0.077 0.000 0.800 111 E CB -0.063 29.727 29.700 0.150 0.000 0.758 111 E HN 0.510 nan 8.360 nan 0.000 0.448 112 S N 0.928 116.626 115.700 -0.003 0.000 2.461 112 S HA -0.137 4.333 4.470 0.001 0.000 0.228 112 S C 1.540 176.107 174.600 -0.054 0.000 1.005 112 S CA 0.929 59.088 58.200 -0.067 0.000 0.942 112 S CB -0.338 62.774 63.200 -0.147 0.000 0.776 112 S HN 0.436 nan 8.310 nan 0.000 0.514 113 D N 2.053 122.437 120.400 -0.027 0.000 2.158 113 D HA -0.179 4.462 4.640 0.001 0.000 0.197 113 D C 0.817 177.104 176.300 -0.023 0.000 0.995 113 D CA 1.509 55.495 54.000 -0.023 0.000 0.846 113 D CB -0.634 40.163 40.800 -0.004 0.000 0.941 113 D HN 0.421 nan 8.370 nan 0.000 0.456 114 D N -1.425 118.965 120.400 -0.016 0.000 2.479 114 D HA 0.087 4.727 4.640 0.001 0.000 0.218 114 D C 1.001 177.290 176.300 -0.018 0.000 1.177 114 D CA 0.651 54.642 54.000 -0.014 0.000 0.830 114 D CB 0.942 41.739 40.800 -0.004 0.000 1.014 114 D HN 0.483 nan 8.370 nan 0.000 0.503 115 T N -3.610 110.927 114.554 -0.029 0.000 3.010 115 T HA 0.089 4.439 4.350 0.001 0.000 0.253 115 T C 0.502 175.168 174.700 -0.055 0.000 0.939 115 T CA -0.238 61.842 62.100 -0.033 0.000 0.910 115 T CB 0.883 69.738 68.868 -0.021 0.000 1.226 115 T HN -0.127 nan 8.240 nan 0.000 0.508 116 N N 2.171 120.823 118.700 -0.081 0.000 2.594 116 N HA 0.383 5.124 4.740 0.001 0.000 0.280 116 N C -3.264 172.170 175.510 -0.126 0.000 1.156 116 N CA -1.126 51.856 53.050 -0.114 0.000 0.831 116 N CB 2.485 40.871 38.487 -0.167 0.000 1.379 116 N HN 0.032 nan 8.380 nan 0.000 0.536 120 R N 1.279 121.622 120.500 -0.262 0.000 2.096 120 R HA -0.216 4.125 4.340 0.001 0.000 0.240 120 R C 1.630 177.821 176.300 -0.182 0.000 1.139 120 R CA 2.321 58.309 56.100 -0.185 0.000 0.952 120 R CB -0.172 30.054 30.300 -0.122 0.000 0.854 120 R HN 0.440 nan 8.270 nan 0.000 0.436 121 E N -0.301 119.794 120.200 -0.175 0.000 2.106 121 E HA -0.143 4.208 4.350 0.001 0.000 0.192 121 E C 2.141 178.648 176.600 -0.156 0.000 0.984 121 E CA 0.820 57.138 56.400 -0.136 0.000 0.806 121 E CB 0.009 29.645 29.700 -0.106 0.000 0.750 121 E HN 0.257 nan 8.360 nan 0.000 0.458 122 R N 0.280 120.630 120.500 -0.251 0.000 2.092 122 R HA -0.079 4.262 4.340 0.001 0.000 0.231 122 R C 2.377 178.549 176.300 -0.212 0.000 1.119 122 R CA 0.905 56.850 56.100 -0.258 0.000 0.970 122 R CB -0.184 29.817 30.300 -0.499 0.000 0.864 122 R HN 0.045 nan 8.270 nan 0.000 0.440 123 V N 0.916 120.630 119.914 -0.334 0.000 2.295 123 V HA -0.254 3.867 4.120 0.001 0.000 0.246 123 V C 2.303 178.343 176.094 -0.090 0.000 1.049 123 V CA 1.709 63.942 62.300 -0.112 0.000 1.024 123 V CB -0.473 31.285 31.823 -0.108 0.000 0.648 123 V HN 0.302 nan 8.190 nan 0.000 0.447 124 R N -0.064 120.374 120.500 -0.103 0.000 2.105 124 R HA -0.155 4.186 4.340 0.001 0.000 0.239 124 R C 2.418 178.662 176.300 -0.093 0.000 1.135 124 R CA 1.475 57.525 56.100 -0.083 0.000 0.967 124 R CB -0.586 29.674 30.300 -0.067 0.000 0.861 124 R HN 0.554 nan 8.270 nan 0.000 0.442 125 A N 0.561 123.330 122.820 -0.084 0.000 1.902 125 A HA -0.117 4.204 4.320 0.001 0.000 0.217 125 A C 2.338 179.847 177.584 -0.124 0.000 1.181 125 A CA 1.390 53.383 52.037 -0.072 0.000 0.623 125 A CB -0.446 18.533 19.000 -0.037 0.000 0.818 125 A HN 0.120 nan 8.150 nan 0.000 0.443 126 V N 0.227 120.037 119.914 -0.172 0.000 2.307 126 V HA -0.255 3.866 4.120 0.001 0.000 0.245 126 V C 2.417 178.074 176.094 -0.730 0.000 1.045 126 V CA 1.931 63.991 62.300 -0.401 0.000 1.024 126 V CB -0.696 30.901 31.823 -0.377 0.000 0.651 126 V HN 0.571 nan 8.190 nan 0.000 0.449 127 I N 0.308 120.549 120.570 -0.548 0.000 2.208 127 I HA -0.270 3.900 4.170 0.001 0.000 0.245 127 I C 2.268 178.313 176.117 -0.120 0.000 1.097 127 I CA 1.722 62.809 61.300 -0.356 0.000 1.363 127 I CB -0.521 37.412 38.000 -0.112 0.000 1.051 127 I HN 0.332 nan 8.210 nan 0.000 0.413 128 D N 0.630 120.966 120.400 -0.107 0.000 2.178 128 D HA -0.163 4.477 4.640 0.001 0.000 0.201 128 D C 2.083 178.372 176.300 -0.017 0.000 0.980 128 D CA 1.012 54.990 54.000 -0.036 0.000 0.842 128 D CB -0.190 40.589 40.800 -0.035 0.000 0.948 128 D HN 0.415 nan 8.370 nan 0.000 0.472 129 E N -0.266 119.893 120.200 -0.068 0.000 2.058 129 E HA -0.175 4.176 4.350 0.001 0.000 0.194 129 E C 2.060 178.740 176.600 0.133 0.000 0.997 129 E CA 0.751 57.151 56.400 -0.002 0.000 0.801 129 E CB -0.072 29.603 29.700 -0.041 0.000 0.746 129 E HN 0.375 nan 8.360 nan 0.000 0.450 130 W N 0.975 122.278 121.300 0.005 0.000 2.355 130 W HA -0.070 4.591 4.660 0.001 0.000 0.309 130 W C 2.256 178.721 176.519 -0.090 0.000 1.206 130 W CA 0.607 57.948 57.345 -0.007 0.000 1.284 130 W CB -0.900 28.631 29.460 0.120 0.000 1.145 130 W HN 0.063 nan 8.180 nan 0.000 0.502 131 R N 0.000 120.608 120.500 0.180 0.000 2.096 131 R HA -0.179 4.162 4.340 0.001 0.000 0.235 131 R C 1.982 178.293 176.300 0.019 0.000 1.127 131 R CA 1.781 57.920 56.100 0.064 0.000 0.968 131 R CB -0.567 29.767 30.300 0.057 0.000 0.861 131 R HN -0.009 nan 8.270 nan 0.000 0.440 132 E N 0.201 120.421 120.200 0.033 0.000 2.072 132 E HA -0.121 4.230 4.350 0.001 0.000 0.191 132 E C 1.631 178.236 176.600 0.008 0.000 0.985 132 E CA 1.803 58.214 56.400 0.018 0.000 0.801 132 E CB -0.140 29.574 29.700 0.024 0.000 0.750 132 E HN 0.142 nan 8.360 nan 0.000 0.452 133 T N 1.178 115.743 114.554 0.019 0.000 2.684 133 T HA -0.123 4.228 4.350 0.001 0.000 0.267 133 T C 1.676 176.329 174.700 -0.078 0.000 1.036 133 T CA 1.395 63.493 62.100 -0.003 0.000 1.148 133 T CB -0.152 68.743 68.868 0.045 0.000 0.863 133 T HN 0.121 nan 8.240 nan 0.000 0.436 134 I N 1.183 121.656 120.570 -0.160 0.000 2.252 134 I HA -0.066 4.105 4.170 0.001 0.000 0.245 134 I C 2.589 178.649 176.117 -0.096 0.000 1.102 134 I CA 1.188 62.373 61.300 -0.193 0.000 1.385 134 I CB -1.119 36.724 38.000 -0.263 0.000 1.064 134 I HN 0.234 nan 8.210 nan 0.000 0.414 135 R N 1.054 121.517 120.500 -0.061 0.000 2.096 135 R HA -0.219 4.122 4.340 0.001 0.000 0.240 135 R C 2.413 178.695 176.300 -0.030 0.000 1.139 135 R CA 2.706 58.785 56.100 -0.035 0.000 0.952 135 R CB -0.325 29.963 30.300 -0.019 0.000 0.854 135 R HN 0.530 nan 8.270 nan 0.000 0.436 136 T N -0.954 113.585 114.554 -0.024 0.000 2.867 136 T HA -0.086 4.265 4.350 0.001 0.000 0.268 136 T C 2.086 176.773 174.700 -0.021 0.000 1.057 136 T CA 1.174 63.264 62.100 -0.015 0.000 1.136 136 T CB -0.299 68.567 68.868 -0.002 0.000 0.874 136 T HN 0.229 nan 8.240 nan 0.000 0.466 137 L N 0.575 121.779 121.223 -0.031 0.000 2.056 137 L HA -0.009 4.332 4.340 0.001 0.000 0.207 137 L C 2.983 179.830 176.870 -0.038 0.000 1.078 137 L CA 0.753 55.575 54.840 -0.032 0.000 0.749 137 L CB -0.558 41.478 42.059 -0.039 0.000 0.901 137 L HN 0.161 nan 8.230 nan 0.000 0.433 138 V N -0.673 119.215 119.914 -0.043 0.000 2.295 138 V HA -0.272 3.849 4.120 0.001 0.000 0.246 138 V C 2.568 178.641 176.094 -0.035 0.000 1.049 138 V CA 1.505 63.781 62.300 -0.040 0.000 1.024 138 V CB -0.496 31.304 31.823 -0.039 0.000 0.648 138 V HN 0.467 nan 8.190 nan 0.000 0.447 139 Q N -0.273 119.510 119.800 -0.030 0.000 2.079 139 Q HA -0.139 4.202 4.340 0.001 0.000 0.200 139 Q C 2.380 178.363 176.000 -0.029 0.000 0.974 139 Q CA 2.064 57.852 55.803 -0.025 0.000 0.840 139 Q CB -0.917 27.810 28.738 -0.019 0.000 0.898 139 Q HN 0.637 nan 8.270 nan 0.000 0.430 140 T N 0.424 114.959 114.554 -0.031 0.000 2.746 140 T HA -0.107 4.244 4.350 0.001 0.000 0.267 140 T C 1.794 176.461 174.700 -0.056 0.000 1.039 140 T CA 1.407 63.485 62.100 -0.036 0.000 1.142 140 T CB -0.519 68.330 68.868 -0.031 0.000 0.866 140 T HN 0.539 nan 8.240 nan 0.000 0.444 141 G N 1.241 110.002 108.800 -0.064 0.000 2.418 141 G HA2 -0.135 3.826 3.960 0.001 0.000 0.217 141 G HA3 -0.135 3.826 3.960 0.001 0.000 0.217 141 G C 1.538 176.395 174.900 -0.072 0.000 1.158 141 G CA 0.476 45.521 45.100 -0.091 0.000 0.771 141 G HN 0.479 nan 8.290 nan 0.000 0.545 142 I N 1.415 121.955 120.570 -0.049 0.000 2.163 142 I HA -0.215 3.956 4.170 0.001 0.000 0.243 142 I C 3.315 179.410 176.117 -0.037 0.000 1.085 142 I CA 1.082 62.359 61.300 -0.038 0.000 1.347 142 I CB -0.269 37.713 38.000 -0.030 0.000 1.044 142 I HN 0.248 nan 8.210 nan 0.000 0.408 143 A N 0.765 123.564 122.820 -0.036 0.000 1.978 143 A HA -0.196 4.124 4.320 0.001 0.000 0.220 143 A C 2.253 179.814 177.584 -0.037 0.000 1.170 143 A CA 1.553 53.571 52.037 -0.032 0.000 0.636 143 A CB -0.555 18.428 19.000 -0.027 0.000 0.810 143 A HN 0.397 nan 8.150 nan 0.000 0.448 144 R N -1.483 118.985 120.500 -0.054 0.000 2.310 144 R HA 0.236 4.577 4.340 0.001 0.000 0.202 144 R C 1.200 177.463 176.300 -0.061 0.000 0.933 144 R CA 0.474 56.536 56.100 -0.063 0.000 1.054 144 R CB -0.071 30.173 30.300 -0.093 0.000 0.985 144 R HN 0.664 nan 8.270 nan 0.000 0.489 145 G N 1.460 110.230 108.800 -0.050 0.000 2.153 145 G HA2 -0.318 3.643 3.960 0.001 0.000 0.252 145 G HA3 -0.318 3.643 3.960 0.001 0.000 0.252 145 G C 0.519 175.399 174.900 -0.033 0.000 0.994 145 G CA 0.540 45.620 45.100 -0.034 0.000 0.698 145 G HN 0.467 nan 8.290 nan 0.000 0.521 146 E N -0.951 119.204 120.200 -0.075 0.000 2.340 146 E HA 0.326 4.677 4.350 0.001 0.000 0.194 146 E C 0.969 177.574 176.600 0.009 0.000 0.996 146 E CA 0.391 56.743 56.400 -0.079 0.000 0.869 146 E CB 0.565 30.020 29.700 -0.407 0.000 0.835 146 E HN 0.634 nan 8.360 nan 0.000 0.493 147 I N 0.921 121.476 120.570 -0.025 0.000 2.647 147 I HA 0.262 4.433 4.170 0.001 0.000 0.295 147 I C -0.185 175.915 176.117 -0.029 0.000 1.078 147 I CA -0.961 60.326 61.300 -0.021 0.000 1.048 147 I CB 2.166 40.147 38.000 -0.032 0.000 1.239 147 I HN -0.189 nan 8.210 nan 0.000 0.421 148 R N 5.582 126.061 120.500 -0.035 0.000 2.570 148 R HA 0.104 4.445 4.340 0.001 0.000 0.277 148 R C -1.549 174.733 176.300 -0.030 0.000 1.039 148 R CA -1.145 54.935 56.100 -0.034 0.000 1.065 148 R CB 0.414 30.687 30.300 -0.044 0.000 0.964 148 R HN 0.359 nan 8.270 nan 0.000 0.428 149 P HA -0.179 nan 4.420 nan 0.000 0.223 149 P C 0.619 177.909 177.300 -0.017 0.000 1.151 149 P CA 1.191 64.279 63.100 -0.020 0.000 0.787 149 P CB 0.164 31.855 31.700 -0.016 0.000 0.788 150 E N 0.058 120.248 120.200 -0.017 0.000 2.482 150 E HA 0.001 4.352 4.350 0.001 0.000 0.196 150 E C 0.325 176.918 176.600 -0.011 0.000 1.047 150 E CA 0.141 56.534 56.400 -0.012 0.000 0.869 150 E CB -0.756 28.938 29.700 -0.010 0.000 0.836 150 E HN 0.026 nan 8.360 nan 0.000 0.520 151 V N 3.347 123.250 119.914 -0.019 0.000 2.540 151 V HA -0.058 4.063 4.120 0.001 0.000 0.297 151 V C 0.349 176.439 176.094 -0.007 0.000 1.024 151 V CA 0.156 62.446 62.300 -0.017 0.000 1.105 151 V CB 0.676 32.479 31.823 -0.034 0.000 0.938 151 V HN 0.142 nan 8.190 nan 0.000 0.482 152 D N 4.599 125.003 120.400 0.006 0.000 2.374 152 D HA 0.309 4.949 4.640 0.001 0.000 0.240 152 D C 0.913 177.217 176.300 0.006 0.000 1.229 152 D CA 0.318 54.322 54.000 0.008 0.000 0.895 152 D CB 1.595 42.405 40.800 0.016 0.000 1.046 152 D HN 0.578 nan 8.370 nan 0.000 0.498 153 A N 3.972 126.790 122.820 -0.004 0.000 1.883 153 A HA -0.222 4.099 4.320 0.001 0.000 0.217 153 A C 1.859 179.438 177.584 -0.009 0.000 1.186 153 A CA 1.713 53.743 52.037 -0.013 0.000 0.624 153 A CB -0.295 18.694 19.000 -0.019 0.000 0.822 153 A HN 0.603 nan 8.150 nan 0.000 0.444 154 D N -1.194 119.205 120.400 -0.002 0.000 2.183 154 D HA -0.117 4.523 4.640 0.001 0.000 0.203 154 D C 2.113 178.420 176.300 0.012 0.000 0.969 154 D CA 1.076 55.078 54.000 0.004 0.000 0.842 154 D CB -0.141 40.663 40.800 0.007 0.000 0.957 154 D HN 0.431 nan 8.370 nan 0.000 0.484 155 R N -0.176 120.333 120.500 0.016 0.000 2.081 155 R HA -0.141 4.200 4.340 0.001 0.000 0.235 155 R C 2.191 178.510 176.300 0.031 0.000 1.131 155 R CA 1.073 57.187 56.100 0.023 0.000 0.960 155 R CB -0.466 29.850 30.300 0.028 0.000 0.856 155 R HN 0.254 nan 8.270 nan 0.000 0.436 156 L N 0.951 122.195 121.223 0.035 0.000 2.012 156 L HA -0.102 4.239 4.340 0.001 0.000 0.210 156 L C 2.367 179.245 176.870 0.015 0.000 1.073 156 L CA 2.240 57.108 54.840 0.047 0.000 0.748 156 L CB -0.800 41.281 42.059 0.037 0.000 0.891 156 L HN 0.275 nan 8.230 nan 0.000 0.431 157 A N -0.459 122.354 122.820 -0.012 0.000 1.892 157 A HA -0.226 4.095 4.320 0.001 0.000 0.218 157 A C 2.290 179.890 177.584 0.026 0.000 1.188 157 A CA 2.288 54.309 52.037 -0.027 0.000 0.631 157 A CB -1.039 17.946 19.000 -0.024 0.000 0.822 157 A HN 0.523 nan 8.150 nan 0.000 0.447 158 L N -1.295 119.949 121.223 0.036 0.000 2.056 158 L HA -0.153 4.187 4.340 0.001 0.000 0.207 158 L C 2.573 179.464 176.870 0.035 0.000 1.078 158 L CA 1.109 55.979 54.840 0.049 0.000 0.749 158 L CB -0.515 41.566 42.059 0.037 0.000 0.901 158 L HN 0.479 nan 8.230 nan 0.000 0.433 159 L N 0.201 121.436 121.223 0.021 0.000 2.017 159 L HA -0.210 4.130 4.340 0.001 0.000 0.208 159 L C 2.335 179.208 176.870 0.004 0.000 1.073 159 L CA 1.768 56.610 54.840 0.003 0.000 0.745 159 L CB -0.345 41.709 42.059 -0.008 0.000 0.894 159 L HN 0.074 nan 8.230 nan 0.000 0.432 160 I N -0.759 119.823 120.570 0.020 0.000 2.163 160 I HA -0.349 3.822 4.170 0.001 0.000 0.243 160 I C 2.395 178.498 176.117 -0.023 0.000 1.085 160 I CA 1.811 63.127 61.300 0.026 0.000 1.347 160 I CB -0.301 37.731 38.000 0.053 0.000 1.044 160 I HN 0.256 nan 8.210 nan 0.000 0.408 161 I N 0.592 121.181 120.570 0.031 0.000 2.179 161 I HA -0.274 3.896 4.170 0.001 0.000 0.242 161 I C 2.788 178.877 176.117 -0.048 0.000 1.088 161 I CA 1.373 62.689 61.300 0.026 0.000 1.357 161 I CB -0.522 37.632 38.000 0.257 0.000 1.051 161 I HN 0.176 nan 8.210 nan 0.000 0.409 162 A N 0.168 122.986 122.820 -0.003 0.000 1.877 162 A HA -0.105 4.216 4.320 0.001 0.000 0.216 162 A C 1.696 179.248 177.584 -0.054 0.000 1.186 162 A CA 1.660 53.691 52.037 -0.010 0.000 0.620 162 A CB -1.081 17.920 19.000 0.002 0.000 0.822 162 A HN 0.381 nan 8.150 nan 0.000 0.443 166 G N 1.774 110.559 108.800 -0.025 0.000 2.442 166 G HA2 -0.185 3.776 3.960 0.001 0.000 0.219 166 G HA3 -0.185 3.776 3.960 0.001 0.000 0.219 166 G C 1.550 176.456 174.900 0.009 0.000 1.141 166 G CA 1.670 46.772 45.100 0.003 0.000 0.763 166 G HN 0.322 nan 8.290 nan 0.000 0.554 167 A N -0.023 122.792 122.820 -0.009 0.000 1.930 167 A HA 0.309 4.630 4.320 0.001 0.000 0.217 167 A C 1.638 179.244 177.584 0.036 0.000 1.175 167 A CA 0.739 52.782 52.037 0.010 0.000 0.627 167 A CB -0.430 18.571 19.000 0.002 0.000 0.815 167 A HN 0.223 nan 8.150 nan 0.000 0.443 171 A N 0.680 123.522 122.820 0.035 0.000 1.972 171 A HA -0.113 4.208 4.320 0.001 0.000 0.219 171 A C 2.078 179.681 177.584 0.030 0.000 1.169 171 A CA 1.615 53.669 52.037 0.028 0.000 0.635 171 A CB -0.344 18.677 19.000 0.034 0.000 0.810 171 A HN 0.383 nan 8.150 nan 0.000 0.446 172 R N -0.821 119.703 120.500 0.041 0.000 2.161 172 R HA 0.116 4.456 4.340 0.001 0.000 0.213 172 R C 1.613 177.929 176.300 0.027 0.000 1.055 172 R CA 0.713 56.833 56.100 0.034 0.000 0.996 172 R CB -0.153 30.172 30.300 0.042 0.000 0.901 172 R HN 0.404 nan 8.270 nan 0.000 0.456 173 I N 0.855 121.442 120.570 0.028 0.000 2.333 173 I HA -0.141 4.030 4.170 0.001 0.000 0.246 173 I C 2.049 178.177 176.117 0.019 0.000 1.106 173 I CA 1.334 62.648 61.300 0.023 0.000 1.411 173 I CB -0.444 37.571 38.000 0.025 0.000 1.082 173 I HN 0.153 nan 8.210 nan 0.000 0.420 174 L N 0.036 121.270 121.223 0.019 0.000 2.492 174 L HA 0.026 4.367 4.340 0.001 0.000 0.223 174 L C 0.318 177.194 176.870 0.011 0.000 1.132 174 L CA 0.235 55.085 54.840 0.015 0.000 0.850 174 L CB -0.354 41.715 42.059 0.017 0.000 0.966 174 L HN 0.281 nan 8.230 nan 0.000 0.454 175 E N 0.620 120.826 120.200 0.011 0.000 2.297 175 E HA -0.228 4.123 4.350 0.001 0.000 0.228 175 E C 0.198 176.799 176.600 0.002 0.000 1.213 175 E CA 0.677 57.081 56.400 0.007 0.000 0.712 175 E CB -1.335 28.369 29.700 0.006 0.000 1.202 175 E HN 0.398 nan 8.360 nan 0.000 0.376 176 T N -2.951 111.603 114.554 -0.000 0.000 2.889 176 T HA 0.616 4.966 4.350 0.001 0.000 0.315 176 T C 0.356 175.044 174.700 -0.021 0.000 1.291 176 T CA 0.028 62.121 62.100 -0.011 0.000 1.028 176 T CB 1.780 70.642 68.868 -0.011 0.000 1.235 176 T HN 0.134 nan 8.240 nan 0.000 0.491 177 A N 1.555 124.353 122.820 -0.037 0.000 2.169 177 A HA 0.148 4.468 4.320 0.001 0.000 0.212 177 A C 2.258 179.780 177.584 -0.104 0.000 1.153 177 A CA 1.728 53.734 52.037 -0.052 0.000 0.756 177 A CB -1.129 17.840 19.000 -0.053 0.000 0.813 177 A HN 1.127 nan 8.150 nan 0.000 0.471 178 T N -1.295 113.177 114.554 -0.137 0.000 2.699 178 T HA -0.112 4.239 4.350 0.001 0.000 0.268 178 T C -0.238 174.225 174.700 -0.395 0.000 1.036 178 T CA 1.639 63.554 62.100 -0.308 0.000 1.147 178 T CB -1.582 67.154 68.868 -0.219 0.000 0.862 178 T HN 0.355 nan 8.240 nan 0.000 0.446 179 P HA 0.076 nan 4.420 nan 0.000 0.217 179 P C 1.734 179.019 177.300 -0.024 0.000 1.150 179 P CA 0.735 63.816 63.100 -0.032 0.000 0.832 179 P CB -0.242 31.466 31.700 0.014 0.000 0.787 180 L N -0.612 120.587 121.223 -0.040 0.000 2.109 180 L HA -0.142 4.199 4.340 0.001 0.000 0.207 180 L C 2.402 179.282 176.870 0.018 0.000 1.086 180 L CA 1.476 56.317 54.840 0.000 0.000 0.760 180 L CB -0.725 41.334 42.059 -0.001 0.000 0.910 180 L HN -0.005 nan 8.230 nan 0.000 0.437 181 E N -0.901 119.254 120.200 -0.076 0.000 2.077 181 E HA -0.229 4.121 4.350 0.001 0.000 0.193 181 E C 2.140 178.799 176.600 0.098 0.000 0.989 181 E CA 1.156 57.531 56.400 -0.042 0.000 0.800 181 E CB -0.088 29.522 29.700 -0.151 0.000 0.746 181 E HN 0.533 nan 8.360 nan 0.000 0.452 182 H N 0.149 119.276 119.070 0.095 0.000 2.357 182 H HA 0.028 4.584 4.556 0.001 0.000 0.301 182 H C 2.101 177.498 175.328 0.115 0.000 1.082 182 H CA 1.273 57.376 56.048 0.092 0.000 1.342 182 H CB -0.541 29.250 29.762 0.048 0.000 1.389 182 H HN 0.205 nan 8.280 nan 0.000 0.511 183 A N 0.721 123.671 122.820 0.217 0.000 1.902 183 A HA -0.221 4.099 4.320 0.001 0.000 0.217 183 A C 2.339 180.032 177.584 0.182 0.000 1.181 183 A CA 1.503 53.635 52.037 0.159 0.000 0.623 183 A CB -1.097 17.951 19.000 0.080 0.000 0.818 183 A HN 0.463 nan 8.150 nan 0.000 0.443 184 Y N 1.147 121.490 120.300 0.072 0.000 2.097 184 Y HA -0.235 4.316 4.550 0.001 0.000 0.282 184 Y C 2.665 178.613 175.900 0.080 0.000 1.152 184 Y CA 2.574 60.712 58.100 0.062 0.000 1.136 184 Y CB -0.718 37.762 38.460 0.033 0.000 0.975 184 Y HN 0.293 nan 8.280 nan 0.000 0.498 185 T N -0.841 113.823 114.554 0.183 0.000 2.746 185 T HA -0.236 4.115 4.350 0.001 0.000 0.267 185 T C 1.502 176.209 174.700 0.013 0.000 1.039 185 T CA 1.761 63.912 62.100 0.086 0.000 1.142 185 T CB -0.607 68.384 68.868 0.205 0.000 0.866 185 T HN 0.602 nan 8.240 nan 0.000 0.444 186 H N 1.046 120.124 119.070 0.013 0.000 2.290 186 H HA 0.024 4.581 4.556 0.001 0.000 0.298 186 H C 2.024 177.349 175.328 -0.005 0.000 1.087 186 H CA 1.563 57.611 56.048 0.001 0.000 1.291 186 H CB -0.547 29.214 29.762 -0.002 0.000 1.369 186 H HN 0.247 nan 8.280 nan 0.000 0.492 187 L N -0.440 120.722 121.223 -0.100 0.000 2.093 187 L HA -0.069 4.272 4.340 0.001 0.000 0.208 187 L C 2.852 179.638 176.870 -0.139 0.000 1.085 187 L CA 0.835 55.619 54.840 -0.094 0.000 0.755 187 L CB -0.621 41.441 42.059 0.004 0.000 0.904 187 L HN 0.453 nan 8.230 nan 0.000 0.435 188 A N -0.288 122.360 122.820 -0.287 0.000 1.902 188 A HA -0.198 4.123 4.320 0.001 0.000 0.217 188 A C 2.358 179.829 177.584 -0.189 0.000 1.181 188 A CA 2.361 54.211 52.037 -0.311 0.000 0.623 188 A CB -0.863 17.806 19.000 -0.553 0.000 0.818 188 A HN 0.375 nan 8.150 nan 0.000 0.443 189 T N -1.566 112.889 114.554 -0.164 0.000 2.737 189 T HA -0.144 4.207 4.350 0.001 0.000 0.265 189 T C 1.814 176.449 174.700 -0.109 0.000 1.038 189 T CA 1.570 63.600 62.100 -0.116 0.000 1.144 189 T CB -0.457 68.360 68.868 -0.086 0.000 0.866 189 T HN 0.571 nan 8.240 nan 0.000 0.434 190 Y N 1.810 121.935 120.300 -0.291 0.000 2.128 190 Y HA -0.143 4.408 4.550 0.001 0.000 0.284 190 Y C 2.005 177.811 175.900 -0.157 0.000 1.154 190 Y CA 0.926 58.872 58.100 -0.256 0.000 1.149 190 Y CB -0.650 37.596 38.460 -0.357 0.000 0.976 190 Y HN 0.167 nan 8.280 nan 0.000 0.505 191 I N -0.573 119.845 120.570 -0.254 0.000 2.179 191 I HA -0.351 3.819 4.170 0.001 0.000 0.242 191 I C 2.259 178.228 176.117 -0.247 0.000 1.088 191 I CA 1.993 63.114 61.300 -0.299 0.000 1.357 191 I CB -0.665 37.252 38.000 -0.138 0.000 1.051 191 I HN 0.233 nan 8.210 nan 0.000 0.409 192 T N -0.100 114.346 114.554 -0.180 0.000 2.788 192 T HA -0.201 4.150 4.350 0.001 0.000 0.268 192 T C 1.849 176.463 174.700 -0.143 0.000 1.044 192 T CA 1.298 63.314 62.100 -0.141 0.000 1.139 192 T CB -0.168 68.632 68.868 -0.113 0.000 0.867 192 T HN 0.426 nan 8.240 nan 0.000 0.454 193 Q N 0.101 119.804 119.800 -0.163 0.000 2.212 193 Q HA 0.096 4.437 4.340 0.001 0.000 0.199 193 Q C 2.068 177.964 176.000 -0.173 0.000 0.950 193 Q CA 0.762 56.483 55.803 -0.136 0.000 0.863 193 Q CB 0.165 28.848 28.738 -0.092 0.000 0.944 193 Q HN 0.555 nan 8.270 nan 0.000 0.465 194 Q N -1.194 118.419 119.800 -0.311 0.000 2.211 194 Q HA 0.113 4.453 4.340 0.001 0.000 0.242 194 Q C 1.408 177.218 176.000 -0.317 0.000 0.825 194 Q CA 0.137 55.742 55.803 -0.330 0.000 0.951 194 Q CB 1.369 29.830 28.738 -0.462 0.000 1.130 194 Q HN 0.099 nan 8.270 nan 0.000 0.496 195 V N 0.116 119.835 119.914 -0.325 0.000 3.013 195 V HA 0.091 4.212 4.120 0.001 0.000 0.238 195 V C 0.972 176.994 176.094 -0.119 0.000 1.161 195 V CA 0.143 62.312 62.300 -0.218 0.000 1.170 195 V CB 0.325 32.007 31.823 -0.235 0.000 0.917 195 V HN 0.113 nan 8.190 nan 0.000 0.478 196 R N 0.293 120.729 120.500 -0.106 0.000 2.623 196 R HA 0.133 4.473 4.340 0.001 0.000 0.271 196 R C 0.530 176.813 176.300 -0.027 0.000 1.043 196 R CA 0.142 56.221 56.100 -0.036 0.000 1.083 196 R CB 0.660 30.931 30.300 -0.049 0.000 0.974 196 R HN 0.226 nan 8.270 nan 0.000 0.436 197 L N 3.662 124.893 121.223 0.014 0.000 3.211 197 L HA 0.506 4.847 4.340 0.001 0.000 0.175 197 L C -0.035 176.852 176.870 0.029 0.000 1.378 197 L CA 1.090 55.934 54.840 0.007 0.000 0.987 197 L CB -0.414 41.645 42.059 0.001 0.000 1.457 197 L HN 0.739 nan 8.230 nan 0.000 0.628 198 A N 0.000 122.860 122.820 0.066 0.000 2.254 198 A HA 0.000 4.321 4.320 0.001 0.000 0.244 198 A CA 0.000 52.088 52.037 0.085 0.000 0.836 198 A CB 0.000 19.039 19.000 0.065 0.000 0.831 198 A HN 0.000 nan 8.150 nan 0.000 0.486