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 3ib6_1_B DATA FIRST_RESID 2 DATA SEQUENCE LTHVIWDMGE TLNTVPNTRY DHHPLDTYPE VVLRKNAKET LEKVKQLGFK DATA SEQUENCE QAILSNTATS DTEVIKRVLT NFGIIDYFDF IYASNSELQP GKMEKPDKTI DATA SEQUENCE FDFTLNALQI DKTEAVMVGN TFESDIIGAN RAGIHAIWLQ NPEVCLQDER DATA SEQUENCE LPLVAPPFVI PVWDLADVPE ALLLLKKIS 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 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 177.083 176.870 0.355 0.000 1.165 2 L CA 0.000 54.999 54.840 0.265 0.000 0.813 2 L CB 0.000 42.234 42.059 0.292 0.000 0.961 3 T N -1.510 113.246 114.554 0.336 0.000 2.990 3 T HA 0.386 4.721 4.350 -0.025 0.000 0.249 3 T C 0.454 175.313 174.700 0.265 0.000 1.039 3 T CA 0.501 62.778 62.100 0.295 0.000 1.036 3 T CB -0.027 68.988 68.868 0.244 0.000 0.994 3 T HN 0.489 nan 8.240 nan 0.000 0.489 4 H N 0.071 119.284 119.070 0.238 0.000 2.572 4 H HA 0.718 5.259 4.556 -0.025 0.000 0.359 4 H C -1.208 174.159 175.328 0.064 0.000 1.134 4 H CA -0.694 55.462 56.048 0.180 0.000 1.187 4 H CB 2.137 31.981 29.762 0.136 0.000 1.597 4 H HN 0.030 nan 8.280 nan 0.000 0.524 5 V N 4.656 124.654 119.914 0.140 0.000 2.409 5 V HA 0.313 4.418 4.120 -0.025 0.000 0.291 5 V C -0.005 176.105 176.094 0.028 0.000 1.020 5 V CA -0.599 61.649 62.300 -0.087 0.000 0.848 5 V CB 1.099 32.769 31.823 -0.255 0.000 0.990 5 V HN 0.619 nan 8.190 nan 0.000 0.430 6 I N 4.062 124.615 120.570 -0.029 0.000 2.321 6 I HA 0.374 4.529 4.170 -0.025 0.000 0.291 6 I C -0.761 175.360 176.117 0.007 0.000 0.998 6 I CA -0.202 61.164 61.300 0.110 0.000 1.227 6 I CB 1.222 39.314 38.000 0.154 0.000 1.368 6 I HN 0.563 nan 8.210 nan 0.000 0.466 7 W N 4.807 126.183 121.300 0.127 0.000 2.469 7 W HA 0.307 4.950 4.660 -0.028 0.000 0.320 7 W C 0.241 176.776 176.519 0.026 0.000 1.086 7 W CA -0.213 57.181 57.345 0.082 0.000 1.211 7 W CB 0.978 30.500 29.460 0.103 0.000 1.298 7 W HN 0.367 nan 8.180 nan 0.000 0.525 8 D N 1.873 122.447 120.400 0.290 0.000 2.344 8 D HA 0.208 4.833 4.640 -0.025 0.000 0.244 8 D C 0.409 176.805 176.300 0.159 0.000 1.134 8 D CA 0.182 54.283 54.000 0.169 0.000 0.930 8 D CB 1.277 42.158 40.800 0.135 0.000 1.175 8 D HN 0.343 nan 8.370 nan 0.000 0.437 9 M N 0.876 120.510 119.600 0.057 0.000 2.473 9 M HA 0.237 4.701 4.480 -0.025 0.000 0.230 9 M C 1.052 177.354 176.300 0.004 0.000 1.226 9 M CA 0.224 55.530 55.300 0.011 0.000 1.235 9 M CB -0.361 32.216 32.600 -0.038 0.000 1.162 9 M HN 0.482 nan 8.290 nan 0.000 0.486 10 G N 1.157 109.944 108.800 -0.023 0.000 2.150 10 G HA2 -0.015 3.929 3.960 -0.025 0.000 0.250 10 G HA3 -0.015 3.929 3.960 -0.025 0.000 0.250 10 G C 0.039 174.925 174.900 -0.023 0.000 1.179 10 G CA 0.225 45.298 45.100 -0.045 0.000 0.934 10 G HN 0.705 nan 8.290 nan 0.000 0.453 11 E N -0.170 120.010 120.200 -0.033 0.000 3.673 11 E HA -0.303 4.031 4.350 -0.025 0.000 0.309 11 E C 1.493 178.101 176.600 0.013 0.000 0.819 11 E CA 1.585 57.972 56.400 -0.023 0.000 1.111 11 E CB -1.164 28.520 29.700 -0.027 0.000 1.561 11 E HN 0.784 nan 8.360 nan 0.000 0.450 12 T N -2.676 111.903 114.554 0.043 0.000 3.272 12 T HA 0.232 4.567 4.350 -0.025 0.000 0.247 12 T C 1.486 176.219 174.700 0.054 0.000 0.990 12 T CA 0.256 62.413 62.100 0.095 0.000 1.213 12 T CB -0.155 68.836 68.868 0.206 0.000 1.124 12 T HN 0.104 nan 8.240 nan 0.000 0.401 13 L N 2.016 123.254 121.223 0.024 0.000 2.249 13 L HA 0.372 4.697 4.340 -0.025 0.000 0.207 13 L C 0.772 177.593 176.870 -0.081 0.000 1.090 13 L CA 0.399 55.186 54.840 -0.089 0.000 0.802 13 L CB -0.143 41.829 42.059 -0.144 0.000 0.947 13 L HN 0.599 nan 8.230 nan 0.000 0.453 14 N N -1.111 117.559 118.700 -0.049 0.000 2.357 14 N HA 0.217 4.941 4.740 -0.025 0.000 0.284 14 N C -0.510 174.966 175.510 -0.057 0.000 1.236 14 N CA -0.424 52.590 53.050 -0.059 0.000 0.774 14 N CB 1.358 39.837 38.487 -0.012 0.000 1.534 14 N HN -0.190 nan 8.380 nan 0.000 0.478 15 T N -2.084 112.428 114.554 -0.069 0.000 2.698 15 T HA 0.408 4.743 4.350 -0.025 0.000 0.295 15 T C 0.263 174.914 174.700 -0.081 0.000 1.007 15 T CA -0.509 61.549 62.100 -0.070 0.000 0.980 15 T CB 0.892 69.721 68.868 -0.065 0.000 1.036 15 T HN 0.399 nan 8.240 nan 0.000 0.526 16 V N 1.226 121.075 119.914 -0.107 0.000 3.001 16 V HA 0.533 4.638 4.120 -0.025 0.000 0.314 16 V C -2.425 173.547 176.094 -0.203 0.000 1.099 16 V CA -2.604 59.595 62.300 -0.169 0.000 0.989 16 V CB 2.077 33.794 31.823 -0.175 0.000 1.040 16 V HN 0.833 nan 8.190 nan 0.000 0.434 17 P HA 0.143 nan 4.420 nan 0.000 0.269 17 P C 0.215 177.428 177.300 -0.144 0.000 1.217 17 P CA 0.115 63.002 63.100 -0.355 0.000 0.783 17 P CB 0.423 31.682 31.700 -0.734 0.000 0.898 18 N N 0.084 118.772 118.700 -0.020 0.000 2.364 18 N HA -0.101 4.624 4.740 -0.025 0.000 0.183 18 N C 1.342 176.860 175.510 0.014 0.000 1.022 18 N CA 1.524 54.580 53.050 0.010 0.000 0.883 18 N CB -0.733 37.789 38.487 0.058 0.000 0.965 18 N HN 0.537 nan 8.380 nan 0.000 0.438 19 T N -2.985 111.591 114.554 0.037 0.000 3.160 19 T HA 0.199 4.533 4.350 -0.025 0.000 0.257 19 T C 1.556 176.242 174.700 -0.024 0.000 1.147 19 T CA 1.296 63.436 62.100 0.066 0.000 1.064 19 T CB 0.028 69.004 68.868 0.179 0.000 0.949 19 T HN 0.435 nan 8.240 nan 0.000 0.526 20 R N -0.394 120.011 120.500 -0.159 0.000 1.373 20 R HA -0.237 4.088 4.340 -0.025 0.000 0.053 20 R C 0.419 176.402 176.300 -0.529 0.000 0.951 20 R CA 1.758 57.640 56.100 -0.364 0.000 1.972 20 R CB -2.619 27.419 30.300 -0.438 0.000 0.285 20 R HN 0.702 nan 8.270 nan 0.000 0.723 21 Y N 3.063 123.256 120.300 -0.178 0.000 2.320 21 Y HA 0.456 5.002 4.550 -0.006 0.000 0.324 21 Y C 0.599 176.261 175.900 -0.396 0.000 1.190 21 Y CA -0.341 57.588 58.100 -0.284 0.000 1.215 21 Y CB 1.392 39.664 38.460 -0.313 0.000 1.221 21 Y HN 0.623 nan 8.280 nan 0.000 0.486 22 D N 2.067 122.347 120.400 -0.200 0.000 2.468 22 D HA 0.025 4.649 4.640 -0.025 0.000 0.218 22 D C 0.288 176.506 176.300 -0.137 0.000 1.155 22 D CA -0.173 53.734 54.000 -0.154 0.000 0.924 22 D CB 0.218 40.961 40.800 -0.094 0.000 1.029 22 D HN 0.717 nan 8.370 nan 0.000 0.515 23 H N 1.069 120.145 119.070 0.009 0.000 2.529 23 H HA 0.013 4.552 4.556 -0.027 0.000 0.277 23 H C 0.285 175.427 175.328 -0.310 0.000 0.999 23 H CA 0.681 56.605 56.048 -0.207 0.000 1.256 23 H CB 0.443 29.987 29.762 -0.364 0.000 1.402 23 H HN 0.538 nan 8.280 nan 0.000 0.566 24 H N -0.695 118.548 119.070 0.289 0.000 2.812 24 H HA 0.303 4.847 4.556 -0.021 0.000 0.355 24 H C -2.249 173.194 175.328 0.193 0.000 1.207 24 H CA -2.624 53.511 56.048 0.144 0.000 1.217 24 H CB 0.712 30.445 29.762 -0.049 0.000 1.874 24 H HN -0.076 nan 8.280 nan 0.000 0.581 25 P HA -0.072 nan 4.420 nan 0.000 0.266 25 P C 0.957 178.421 177.300 0.273 0.000 1.195 25 P CA -0.169 63.031 63.100 0.167 0.000 0.768 25 P CB 0.802 32.547 31.700 0.075 0.000 0.838 26 L N 3.059 124.414 121.223 0.220 0.000 2.201 26 L HA -0.127 4.198 4.340 -0.025 0.000 0.212 26 L C 1.684 178.712 176.870 0.263 0.000 1.105 26 L CA 1.818 56.813 54.840 0.258 0.000 0.775 26 L CB -1.238 40.865 42.059 0.072 0.000 0.913 26 L HN 0.441 nan 8.230 nan 0.000 0.440 27 D N -3.150 117.324 120.400 0.123 0.000 2.348 27 D HA -0.123 4.501 4.640 -0.025 0.000 0.216 27 D C 1.491 177.824 176.300 0.055 0.000 0.970 27 D CA 0.850 54.875 54.000 0.041 0.000 0.889 27 D CB -0.365 40.406 40.800 -0.047 0.000 0.912 27 D HN 0.201 nan 8.370 nan 0.000 0.524 28 T N -0.579 114.018 114.554 0.071 0.000 3.067 28 T HA -0.006 4.329 4.350 -0.025 0.000 0.261 28 T C -0.091 174.562 174.700 -0.080 0.000 1.110 28 T CA 0.082 62.148 62.100 -0.058 0.000 1.113 28 T CB -0.215 68.546 68.868 -0.179 0.000 0.917 28 T HN 0.148 nan 8.240 nan 0.000 0.499 29 Y N 2.115 122.449 120.300 0.058 0.000 2.393 29 Y HA 0.232 4.767 4.550 -0.025 0.000 0.338 29 Y C -1.337 174.609 175.900 0.075 0.000 1.029 29 Y CA -2.762 55.379 58.100 0.069 0.000 1.239 29 Y CB 0.710 39.215 38.460 0.074 0.000 1.170 29 Y HN 0.001 nan 8.280 nan 0.000 0.515 30 P HA -0.195 nan 4.420 nan 0.000 0.218 30 P C 0.984 178.369 177.300 0.141 0.000 1.149 30 P CA 1.476 64.659 63.100 0.137 0.000 0.817 30 P CB 0.371 32.123 31.700 0.086 0.000 0.785 31 E N 0.277 120.570 120.200 0.155 0.000 2.285 31 E HA -0.018 4.316 4.350 -0.025 0.000 0.194 31 E C 0.434 177.077 176.600 0.073 0.000 0.997 31 E CA 0.401 56.857 56.400 0.094 0.000 0.845 31 E CB -0.820 28.928 29.700 0.079 0.000 0.782 31 E HN 0.038 nan 8.360 nan 0.000 0.491 32 V N 2.482 122.476 119.914 0.132 0.000 2.397 32 V HA 0.176 4.281 4.120 -0.025 0.000 0.262 32 V C 0.050 176.246 176.094 0.172 0.000 1.047 32 V CA -0.141 62.226 62.300 0.111 0.000 1.003 32 V CB 0.696 32.594 31.823 0.126 0.000 1.037 32 V HN 0.052 nan 8.190 nan 0.000 0.480 33 V N 5.506 125.407 119.914 -0.022 0.000 3.188 33 V HA 0.438 4.543 4.120 -0.025 0.000 0.305 33 V C -0.669 175.192 176.094 -0.388 0.000 1.232 33 V CA -0.920 61.170 62.300 -0.349 0.000 1.043 33 V CB 2.651 34.339 31.823 -0.226 0.000 1.068 33 V HN 0.545 nan 8.190 nan 0.000 0.439 34 L N 2.624 123.466 121.223 -0.636 0.000 2.456 34 L HA 0.342 4.667 4.340 -0.025 0.000 0.272 34 L C 0.841 177.579 176.870 -0.219 0.000 1.189 34 L CA 0.659 55.291 54.840 -0.345 0.000 0.846 34 L CB -0.071 41.788 42.059 -0.333 0.000 1.111 34 L HN 0.552 nan 8.230 nan 0.000 0.475 35 R N 1.662 122.074 120.500 -0.146 0.000 2.615 35 R HA 0.171 4.496 4.340 -0.025 0.000 0.270 35 R C 0.109 176.353 176.300 -0.093 0.000 1.081 35 R CA -0.852 55.185 56.100 -0.104 0.000 1.154 35 R CB 0.439 30.693 30.300 -0.076 0.000 1.063 35 R HN 0.451 nan 8.270 nan 0.000 0.519 36 K N 1.727 122.087 120.400 -0.066 0.000 2.543 36 K HA -0.260 4.045 4.320 -0.025 0.000 0.279 36 K C -0.391 176.185 176.600 -0.041 0.000 1.001 36 K CA 1.176 57.436 56.287 -0.045 0.000 1.088 36 K CB -0.071 32.417 32.500 -0.021 0.000 0.863 36 K HN 0.736 nan 8.250 nan 0.000 0.488 37 N N 1.239 119.914 118.700 -0.041 0.000 2.909 37 N HA -0.304 4.421 4.740 -0.025 0.000 0.242 37 N C 0.577 176.042 175.510 -0.074 0.000 0.975 37 N CA 0.546 53.574 53.050 -0.037 0.000 0.921 37 N CB -0.898 37.587 38.487 -0.005 0.000 1.112 37 N HN 0.692 nan 8.380 nan 0.000 0.581 38 A N 0.703 123.457 122.820 -0.110 0.000 1.877 38 A HA -0.149 4.156 4.320 -0.025 0.000 0.216 38 A C 2.004 179.457 177.584 -0.219 0.000 1.186 38 A CA 1.638 53.563 52.037 -0.186 0.000 0.620 38 A CB -0.262 18.627 19.000 -0.185 0.000 0.822 38 A HN 0.324 nan 8.150 nan 0.000 0.443 39 K N -0.624 119.690 120.400 -0.143 0.000 2.057 39 K HA -0.172 4.133 4.320 -0.025 0.000 0.207 39 K C 2.010 178.535 176.600 -0.125 0.000 1.049 39 K CA 1.775 57.992 56.287 -0.117 0.000 0.931 39 K CB -0.110 32.377 32.500 -0.022 0.000 0.714 39 K HN 0.569 nan 8.250 nan 0.000 0.440 40 E N -0.535 119.617 120.200 -0.079 0.000 2.072 40 E HA -0.101 4.233 4.350 -0.025 0.000 0.190 40 E C 1.925 178.488 176.600 -0.060 0.000 0.982 40 E CA 1.524 57.897 56.400 -0.045 0.000 0.803 40 E CB -0.164 29.526 29.700 -0.016 0.000 0.755 40 E HN 0.193 nan 8.360 nan 0.000 0.453 41 T N 1.303 115.810 114.554 -0.077 0.000 2.684 41 T HA -0.144 4.191 4.350 -0.025 0.000 0.267 41 T C 1.887 176.527 174.700 -0.099 0.000 1.036 41 T CA 0.952 63.029 62.100 -0.038 0.000 1.148 41 T CB -0.331 68.531 68.868 -0.009 0.000 0.863 41 T HN 0.060 nan 8.240 nan 0.000 0.436 42 L N 0.578 121.603 121.223 -0.330 0.000 2.042 42 L HA -0.167 4.157 4.340 -0.025 0.000 0.210 42 L C 2.848 179.409 176.870 -0.515 0.000 1.076 42 L CA 1.459 55.933 54.840 -0.609 0.000 0.749 42 L CB -0.453 40.905 42.059 -1.169 0.000 0.893 42 L HN 0.242 nan 8.230 nan 0.000 0.432 43 E N 0.651 120.661 120.200 -0.316 0.000 2.047 43 E HA -0.211 4.124 4.350 -0.025 0.000 0.191 43 E C 2.091 178.721 176.600 0.050 0.000 0.987 43 E CA 1.476 57.877 56.400 0.002 0.000 0.799 43 E CB -0.004 29.744 29.700 0.080 0.000 0.752 43 E HN 0.188 nan 8.360 nan 0.000 0.449 44 K N -0.410 120.010 120.400 0.034 0.000 2.089 44 K HA -0.160 4.145 4.320 -0.025 0.000 0.210 44 K C 2.084 178.763 176.600 0.132 0.000 1.048 44 K CA 1.601 57.934 56.287 0.077 0.000 0.926 44 K CB -0.244 32.302 32.500 0.076 0.000 0.714 44 K HN 0.049 nan 8.250 nan 0.000 0.448 45 V N 1.494 121.499 119.914 0.152 0.000 2.358 45 V HA -0.249 3.856 4.120 -0.025 0.000 0.246 45 V C 2.330 178.600 176.094 0.294 0.000 1.047 45 V CA 1.705 64.170 62.300 0.275 0.000 1.035 45 V CB -0.392 31.612 31.823 0.303 0.000 0.658 45 V HN 0.354 nan 8.190 nan 0.000 0.452 46 K N -0.266 120.253 120.400 0.198 0.000 2.057 46 K HA -0.268 4.036 4.320 -0.025 0.000 0.207 46 K C 2.214 178.887 176.600 0.120 0.000 1.049 46 K CA 1.726 58.126 56.287 0.188 0.000 0.931 46 K CB -0.093 32.554 32.500 0.246 0.000 0.714 46 K HN 0.292 nan 8.250 nan 0.000 0.440 47 Q N 0.744 120.610 119.800 0.109 0.000 2.297 47 Q HA 0.037 4.361 4.340 -0.025 0.000 0.204 47 Q C 1.763 177.782 176.000 0.033 0.000 0.962 47 Q CA 0.888 56.729 55.803 0.063 0.000 0.879 47 Q CB 0.034 28.811 28.738 0.065 0.000 0.947 47 Q HN 0.377 nan 8.270 nan 0.000 0.462 48 L N -2.018 119.241 121.223 0.060 0.000 2.478 48 L HA 0.079 4.404 4.340 -0.025 0.000 0.223 48 L C 1.190 177.908 176.870 -0.252 0.000 1.140 48 L CA 0.770 55.594 54.840 -0.026 0.000 0.842 48 L CB -0.012 42.128 42.059 0.135 0.000 0.953 48 L HN 0.444 nan 8.230 nan 0.000 0.452 49 G N -1.130 107.560 108.800 -0.184 0.000 2.192 49 G HA2 -0.232 3.712 3.960 -0.025 0.000 0.193 49 G HA3 -0.232 3.712 3.960 -0.025 0.000 0.193 49 G C 0.111 174.847 174.900 -0.273 0.000 0.999 49 G CA -0.702 44.247 45.100 -0.251 0.000 0.659 49 G HN 0.127 nan 8.290 nan 0.000 0.503 50 F N 2.316 122.275 119.950 0.015 0.000 2.399 50 F HA 0.504 5.017 4.527 -0.024 0.000 0.342 50 F C 1.235 177.016 175.800 -0.032 0.000 1.106 50 F CA -0.356 57.640 58.000 -0.007 0.000 1.196 50 F CB 0.884 39.908 39.000 0.041 0.000 1.163 50 F HN -0.183 nan 8.300 nan 0.000 0.547 51 K N 3.029 123.444 120.400 0.025 0.000 2.118 51 K HA 0.427 4.732 4.320 -0.025 0.000 0.264 51 K C -0.717 175.948 176.600 0.107 0.000 1.000 51 K CA -0.738 55.513 56.287 -0.061 0.000 0.929 51 K CB 1.313 33.580 32.500 -0.389 0.000 1.021 51 K HN 0.672 nan 8.250 nan 0.000 0.463 52 Q N -0.273 119.686 119.800 0.266 0.000 2.451 52 Q HA 0.717 5.042 4.340 -0.025 0.000 0.281 52 Q C -1.327 175.063 176.000 0.651 0.000 1.099 52 Q CA -1.054 55.036 55.803 0.478 0.000 0.806 52 Q CB 2.566 31.592 28.738 0.480 0.000 1.419 52 Q HN 0.734 nan 8.270 nan 0.000 0.427 53 A N 1.284 124.554 122.820 0.749 0.000 2.594 53 A HA 0.752 5.057 4.320 -0.025 0.000 0.291 53 A C -1.615 176.177 177.584 0.347 0.000 1.105 53 A CA -0.560 51.831 52.037 0.589 0.000 0.694 53 A CB 1.476 20.794 19.000 0.530 0.000 1.291 53 A HN 0.534 nan 8.150 nan 0.000 0.410 54 I N 1.226 121.821 120.570 0.042 0.000 2.433 54 I HA 0.468 4.623 4.170 -0.025 0.000 0.292 54 I C -1.299 174.826 176.117 0.015 0.000 1.001 54 I CA -0.454 60.780 61.300 -0.110 0.000 1.119 54 I CB 1.421 39.174 38.000 -0.411 0.000 1.289 54 I HN 0.538 nan 8.210 nan 0.000 0.438 55 L N 6.276 127.544 121.223 0.075 0.000 2.377 55 L HA 0.508 4.833 4.340 -0.025 0.000 0.270 55 L C -0.587 176.298 176.870 0.024 0.000 0.991 55 L CA 0.090 54.984 54.840 0.090 0.000 0.851 55 L CB 1.435 43.550 42.059 0.095 0.000 1.218 55 L HN 0.589 nan 8.230 nan 0.000 0.420 56 S N 3.977 119.669 115.700 -0.014 0.000 2.521 56 S HA 0.624 5.079 4.470 -0.025 0.000 0.295 56 S C -0.729 173.833 174.600 -0.063 0.000 1.098 56 S CA -0.703 57.469 58.200 -0.046 0.000 0.999 56 S CB 0.892 64.044 63.200 -0.080 0.000 1.034 56 S HN 0.642 nan 8.310 nan 0.000 0.483 57 N N 2.845 121.518 118.700 -0.045 0.000 2.430 57 N HA 0.414 5.138 4.740 -0.025 0.000 0.265 57 N C -0.103 175.378 175.510 -0.049 0.000 1.100 57 N CA 0.078 53.104 53.050 -0.040 0.000 0.961 57 N CB 1.402 39.885 38.487 -0.007 0.000 1.075 57 N HN 0.784 nan 8.380 nan 0.000 0.478 58 T N -2.113 112.400 114.554 -0.067 0.000 2.887 58 T HA 0.782 5.117 4.350 -0.025 0.000 0.292 58 T C 0.676 175.351 174.700 -0.043 0.000 1.087 58 T CA -0.692 61.372 62.100 -0.059 0.000 1.009 58 T CB 1.723 70.535 68.868 -0.093 0.000 1.203 58 T HN 0.224 nan 8.240 nan 0.000 0.518 59 A N 0.661 123.463 122.820 -0.031 0.000 1.878 59 A HA 0.335 4.640 4.320 -0.025 0.000 0.215 59 A C 2.171 179.727 177.584 -0.045 0.000 1.310 59 A CA 1.183 53.195 52.037 -0.042 0.000 0.612 59 A CB -1.031 17.929 19.000 -0.067 0.000 0.989 59 A HN 0.803 nan 8.150 nan 0.000 0.472 60 T N -0.129 114.404 114.554 -0.034 0.000 3.015 60 T HA 0.193 4.528 4.350 -0.025 0.000 0.250 60 T C 0.354 175.046 174.700 -0.013 0.000 1.057 60 T CA 0.404 62.497 62.100 -0.010 0.000 1.066 60 T CB -0.129 68.752 68.868 0.022 0.000 0.959 60 T HN 0.282 nan 8.240 nan 0.000 0.488 61 S N 3.375 119.059 115.700 -0.025 0.000 2.465 61 S HA 0.323 4.777 4.470 -0.025 0.000 0.279 61 S C -0.200 174.346 174.600 -0.091 0.000 1.201 61 S CA -0.971 57.208 58.200 -0.034 0.000 1.053 61 S CB 0.840 64.028 63.200 -0.019 0.000 0.953 61 S HN 0.549 nan 8.310 nan 0.000 0.488 62 D N 1.997 122.342 120.400 -0.091 0.000 2.478 62 D HA 0.188 4.813 4.640 -0.025 0.000 0.269 62 D C 1.064 177.268 176.300 -0.160 0.000 1.232 62 D CA -0.583 53.332 54.000 -0.141 0.000 1.059 62 D CB -0.281 40.460 40.800 -0.098 0.000 1.104 62 D HN 0.270 nan 8.370 nan 0.000 0.566 63 T N -0.855 113.583 114.554 -0.194 0.000 2.833 63 T HA -0.151 4.184 4.350 -0.025 0.000 0.269 63 T C 1.507 176.145 174.700 -0.102 0.000 1.054 63 T CA 1.550 63.541 62.100 -0.181 0.000 1.135 63 T CB -0.270 68.501 68.868 -0.161 0.000 0.869 63 T HN 0.564 nan 8.240 nan 0.000 0.466 64 E N 0.436 120.595 120.200 -0.068 0.000 2.058 64 E HA -0.132 4.202 4.350 -0.025 0.000 0.194 64 E C 2.188 178.760 176.600 -0.046 0.000 0.997 64 E CA 1.036 57.411 56.400 -0.042 0.000 0.801 64 E CB -0.063 29.621 29.700 -0.027 0.000 0.746 64 E HN 0.256 nan 8.360 nan 0.000 0.450 65 V N 0.802 120.686 119.914 -0.050 0.000 2.295 65 V HA -0.265 3.840 4.120 -0.025 0.000 0.246 65 V C 2.297 178.360 176.094 -0.052 0.000 1.049 65 V CA 1.524 63.799 62.300 -0.041 0.000 1.024 65 V CB -0.379 31.428 31.823 -0.027 0.000 0.648 65 V HN 0.293 nan 8.190 nan 0.000 0.447 66 I N -0.275 120.252 120.570 -0.072 0.000 2.335 66 I HA -0.239 3.916 4.170 -0.025 0.000 0.251 66 I C 2.389 178.463 176.117 -0.071 0.000 1.129 66 I CA 1.639 62.891 61.300 -0.080 0.000 1.402 66 I CB -0.443 37.483 38.000 -0.122 0.000 1.069 66 I HN 0.218 nan 8.210 nan 0.000 0.424 67 K N -0.209 120.152 120.400 -0.064 0.000 2.097 67 K HA -0.134 4.170 4.320 -0.025 0.000 0.206 67 K C 2.256 178.833 176.600 -0.040 0.000 1.049 67 K CA 1.137 57.401 56.287 -0.039 0.000 0.933 67 K CB -0.072 32.411 32.500 -0.028 0.000 0.717 67 K HN 0.268 nan 8.250 nan 0.000 0.442 68 R N 0.217 120.683 120.500 -0.057 0.000 2.073 68 R HA -0.102 4.222 4.340 -0.025 0.000 0.234 68 R C 2.295 178.508 176.300 -0.144 0.000 1.134 68 R CA 1.320 57.370 56.100 -0.083 0.000 0.952 68 R CB -0.622 29.632 30.300 -0.076 0.000 0.850 68 R HN 0.029 nan 8.270 nan 0.000 0.433 69 V N 2.046 121.877 119.914 -0.138 0.000 2.255 69 V HA -0.260 3.844 4.120 -0.025 0.000 0.247 69 V C 2.444 178.418 176.094 -0.200 0.000 1.051 69 V CA 1.836 64.004 62.300 -0.219 0.000 1.018 69 V CB -0.500 31.285 31.823 -0.063 0.000 0.641 69 V HN 0.271 nan 8.190 nan 0.000 0.445 70 L N -0.564 120.640 121.223 -0.033 0.000 2.083 70 L HA -0.171 4.154 4.340 -0.025 0.000 0.209 70 L C 2.567 179.476 176.870 0.065 0.000 1.083 70 L CA 1.871 56.761 54.840 0.083 0.000 0.752 70 L CB -0.988 41.142 42.059 0.119 0.000 0.899 70 L HN 0.363 nan 8.230 nan 0.000 0.433 71 T N -0.679 113.869 114.554 -0.010 0.000 2.732 71 T HA -0.125 4.210 4.350 -0.025 0.000 0.261 71 T C 1.629 176.299 174.700 -0.050 0.000 1.040 71 T CA 1.539 63.632 62.100 -0.012 0.000 1.145 71 T CB -0.394 68.458 68.868 -0.026 0.000 0.866 71 T HN 0.407 nan 8.240 nan 0.000 0.427 72 N N 0.518 119.121 118.700 -0.162 0.000 2.091 72 N HA -0.125 4.600 4.740 -0.025 0.000 0.193 72 N C 0.855 176.276 175.510 -0.147 0.000 1.021 72 N CA 1.203 54.105 53.050 -0.247 0.000 0.862 72 N CB -0.237 37.934 38.487 -0.526 0.000 1.018 72 N HN 0.277 nan 8.380 nan 0.000 0.429 73 F N -0.140 119.832 119.950 0.036 0.000 2.692 73 F HA 0.308 4.818 4.527 -0.027 0.000 0.303 73 F C 1.634 177.464 175.800 0.050 0.000 1.114 73 F CA -0.334 57.689 58.000 0.037 0.000 1.361 73 F CB -0.171 38.849 39.000 0.034 0.000 1.063 73 F HN 0.016 nan 8.300 nan 0.000 0.550 74 G N 1.631 110.539 108.800 0.180 0.000 2.160 74 G HA2 -0.322 3.622 3.960 -0.025 0.000 0.251 74 G HA3 -0.322 3.622 3.960 -0.025 0.000 0.251 74 G C 0.835 175.823 174.900 0.147 0.000 1.008 74 G CA 0.706 45.882 45.100 0.127 0.000 0.724 74 G HN 0.638 nan 8.290 nan 0.000 0.514 75 I N -3.208 117.488 120.570 0.211 0.000 4.240 75 I HA 0.494 4.649 4.170 -0.025 0.000 0.331 75 I C 1.859 178.160 176.117 0.307 0.000 1.381 75 I CA -0.310 61.173 61.300 0.304 0.000 1.136 75 I CB -0.023 38.196 38.000 0.365 0.000 1.137 75 I HN 0.009 nan 8.210 nan 0.000 0.411 76 I N 2.696 123.407 120.570 0.234 0.000 2.236 76 I HA -0.293 3.862 4.170 -0.025 0.000 0.249 76 I C 1.593 177.819 176.117 0.181 0.000 1.102 76 I CA 1.988 63.447 61.300 0.264 0.000 1.365 76 I CB -0.269 37.810 38.000 0.133 0.000 1.051 76 I HN 0.263 nan 8.210 nan 0.000 0.420 77 D N -1.115 119.268 120.400 -0.028 0.000 2.349 77 D HA -0.072 4.553 4.640 -0.025 0.000 0.224 77 D C 1.693 177.818 176.300 -0.292 0.000 1.029 77 D CA 0.615 54.533 54.000 -0.136 0.000 0.879 77 D CB -0.079 40.614 40.800 -0.179 0.000 0.906 77 D HN 0.475 nan 8.370 nan 0.000 0.528 78 Y N -0.532 119.560 120.300 -0.347 0.000 2.439 78 Y HA -0.031 4.503 4.550 -0.026 0.000 0.292 78 Y C 0.509 176.085 175.900 -0.540 0.000 1.130 78 Y CA 0.324 58.066 58.100 -0.597 0.000 1.254 78 Y CB 0.123 37.978 38.460 -1.009 0.000 1.000 78 Y HN -0.170 nan 8.280 nan 0.000 0.554 79 F N 0.012 120.092 119.950 0.217 0.000 2.436 79 F HA 0.251 4.765 4.527 -0.022 0.000 0.340 79 F C 0.556 176.464 175.800 0.182 0.000 1.113 79 F CA -1.531 56.596 58.000 0.211 0.000 1.022 79 F CB 1.023 40.131 39.000 0.179 0.000 1.128 79 F HN -0.130 nan 8.300 nan 0.000 0.466 80 D N 1.642 122.282 120.400 0.401 0.000 2.333 80 D HA 0.023 4.648 4.640 -0.025 0.000 0.208 80 D C -0.401 176.132 176.300 0.390 0.000 0.984 80 D CA 1.104 55.299 54.000 0.325 0.000 0.873 80 D CB 0.301 41.284 40.800 0.304 0.000 0.935 80 D HN 0.284 nan 8.370 nan 0.000 0.521 81 F N 0.412 120.507 119.950 0.241 0.000 2.628 81 F HA 0.458 4.968 4.527 -0.029 0.000 0.309 81 F C -2.055 173.850 175.800 0.174 0.000 1.108 81 F CA -1.022 57.082 58.000 0.174 0.000 0.971 81 F CB 1.276 40.349 39.000 0.122 0.000 1.279 81 F HN -0.332 nan 8.300 nan 0.000 0.441 82 I N 5.880 126.001 120.570 -0.749 0.000 2.656 82 I HA 0.406 4.561 4.170 -0.025 0.000 0.292 82 I C -1.958 173.733 176.117 -0.709 0.000 1.144 82 I CA -0.923 60.032 61.300 -0.574 0.000 1.038 82 I CB 2.476 40.321 38.000 -0.258 0.000 1.244 82 I HN 0.653 nan 8.210 nan 0.000 0.420 83 Y N 5.154 125.111 120.300 -0.572 0.000 2.442 83 Y HA 0.753 5.284 4.550 -0.032 0.000 0.330 83 Y C -1.186 174.612 175.900 -0.170 0.000 1.100 83 Y CA -0.721 57.184 58.100 -0.325 0.000 1.034 83 Y CB 1.797 40.170 38.460 -0.144 0.000 1.285 83 Y HN 0.625 nan 8.280 nan 0.000 0.440 84 A N 2.950 125.305 122.820 -0.776 0.000 2.317 84 A HA 0.497 4.802 4.320 -0.025 0.000 0.327 84 A C 0.705 177.741 177.584 -0.912 0.000 1.178 84 A CA -0.011 51.659 52.037 -0.612 0.000 0.817 84 A CB 0.840 19.620 19.000 -0.366 0.000 1.189 84 A HN 1.111 nan 8.150 nan 0.000 0.489 85 S N 1.915 117.345 115.700 -0.450 0.000 2.428 85 S HA -0.140 4.315 4.470 -0.025 0.000 0.230 85 S C 0.800 175.274 174.600 -0.209 0.000 1.014 85 S CA 0.902 58.955 58.200 -0.246 0.000 0.957 85 S CB -0.721 62.448 63.200 -0.051 0.000 0.784 85 S HN 1.226 nan 8.310 nan 0.000 0.499 86 N N 0.435 119.018 118.700 -0.196 0.000 2.642 86 N HA -0.174 4.551 4.740 -0.025 0.000 0.269 86 N C -0.007 175.453 175.510 -0.083 0.000 1.073 86 N CA 0.399 53.369 53.050 -0.133 0.000 0.748 86 N CB -0.963 37.432 38.487 -0.154 0.000 0.894 86 N HN 0.464 nan 8.380 nan 0.000 0.548 87 S N 0.891 116.553 115.700 -0.065 0.000 2.470 87 S HA -0.034 4.421 4.470 -0.025 0.000 0.225 87 S C 1.017 175.590 174.600 -0.045 0.000 1.006 87 S CA 0.436 58.607 58.200 -0.048 0.000 0.934 87 S CB 0.188 63.364 63.200 -0.040 0.000 0.778 87 S HN 0.507 nan 8.310 nan 0.000 0.517 88 E N 0.633 120.805 120.200 -0.046 0.000 2.445 88 E HA 0.120 4.455 4.350 -0.025 0.000 0.189 88 E C 1.343 177.928 176.600 -0.024 0.000 1.069 88 E CA -0.132 56.246 56.400 -0.037 0.000 0.871 88 E CB 0.070 29.749 29.700 -0.035 0.000 0.991 88 E HN 0.273 nan 8.360 nan 0.000 0.481 89 L N 0.558 121.765 121.223 -0.027 0.000 2.071 89 L HA 0.030 4.355 4.340 -0.025 0.000 0.201 89 L C 1.074 177.933 176.870 -0.018 0.000 1.076 89 L CA 1.505 56.332 54.840 -0.021 0.000 0.755 89 L CB -0.226 41.817 42.059 -0.027 0.000 0.915 89 L HN 0.039 nan 8.230 nan 0.000 0.445 90 Q N 0.357 120.145 119.800 -0.021 0.000 2.297 90 Q HA 0.642 4.967 4.340 -0.025 0.000 0.269 90 Q C -2.563 173.424 176.000 -0.021 0.000 1.051 90 Q CA -1.615 54.177 55.803 -0.018 0.000 0.869 90 Q CB -0.395 28.334 28.738 -0.016 0.000 1.346 90 Q HN 0.270 nan 8.270 nan 0.000 0.457 91 P HA 0.434 nan 4.420 nan 0.000 0.277 91 P C 0.668 177.956 177.300 -0.019 0.000 1.240 91 P CA 1.038 64.126 63.100 -0.020 0.000 0.798 91 P CB 1.017 32.706 31.700 -0.018 0.000 0.979 92 G N 0.660 109.448 108.800 -0.020 0.000 2.155 92 G HA2 -0.256 3.688 3.960 -0.025 0.000 0.257 92 G HA3 -0.256 3.688 3.960 -0.025 0.000 0.257 92 G C 0.225 175.111 174.900 -0.022 0.000 0.983 92 G CA -0.012 45.077 45.100 -0.019 0.000 0.676 92 G HN 0.591 nan 8.290 nan 0.000 0.528 93 K N 0.137 120.523 120.400 -0.024 0.000 2.326 93 K HA 0.362 4.667 4.320 -0.025 0.000 0.275 93 K C 1.439 178.023 176.600 -0.026 0.000 1.018 93 K CA -0.391 55.880 56.287 -0.026 0.000 0.962 93 K CB 0.293 32.779 32.500 -0.024 0.000 0.953 93 K HN 0.313 nan 8.250 nan 0.000 0.475 94 M N 3.509 123.086 119.600 -0.039 0.000 2.255 94 M HA -0.124 4.341 4.480 -0.025 0.000 0.356 94 M C 0.348 176.640 176.300 -0.013 0.000 1.338 94 M CA 1.321 56.594 55.300 -0.044 0.000 0.962 94 M CB -0.174 32.360 32.600 -0.110 0.000 1.877 94 M HN 0.582 nan 8.290 nan 0.000 0.463 95 E N 2.279 122.468 120.200 -0.019 0.000 2.412 95 E HA 0.439 4.774 4.350 -0.025 0.000 0.279 95 E C -1.591 174.992 176.600 -0.028 0.000 0.984 95 E CA -1.266 55.123 56.400 -0.018 0.000 0.788 95 E CB 1.379 31.073 29.700 -0.011 0.000 1.277 95 E HN 0.454 nan 8.360 nan 0.000 0.455 96 K N 1.414 121.782 120.400 -0.054 0.000 2.436 96 K HA 0.099 4.404 4.320 -0.025 0.000 0.275 96 K C -1.752 174.874 176.600 0.043 0.000 0.999 96 K CA -1.165 55.117 56.287 -0.008 0.000 0.980 96 K CB 0.417 32.903 32.500 -0.024 0.000 0.919 96 K HN 0.409 nan 8.250 nan 0.000 0.484 97 P HA 0.051 nan 4.420 nan 0.000 0.258 97 P C -0.965 176.448 177.300 0.189 0.000 1.416 97 P CA -0.143 63.066 63.100 0.181 0.000 0.927 97 P CB 0.164 31.894 31.700 0.049 0.000 1.444 98 D N 1.360 121.829 120.400 0.114 0.000 2.531 98 D HA -0.086 4.538 4.640 -0.025 0.000 0.239 98 D C 1.395 177.810 176.300 0.192 0.000 1.144 98 D CA 0.439 54.496 54.000 0.094 0.000 0.869 98 D CB 1.117 41.940 40.800 0.038 0.000 1.160 98 D HN 0.127 nan 8.370 nan 0.000 0.484 99 K N 1.517 122.005 120.400 0.146 0.000 2.152 99 K HA -0.177 4.128 4.320 -0.025 0.000 0.206 99 K C 1.527 178.225 176.600 0.165 0.000 1.048 99 K CA 1.222 57.610 56.287 0.169 0.000 0.933 99 K CB 0.057 32.585 32.500 0.046 0.000 0.721 99 K HN 0.296 nan 8.250 nan 0.000 0.447 100 T N 1.416 116.023 114.554 0.088 0.000 2.685 100 T HA -0.210 4.125 4.350 -0.025 0.000 0.268 100 T C 1.637 176.364 174.700 0.044 0.000 1.034 100 T CA 1.665 63.796 62.100 0.051 0.000 1.149 100 T CB -0.167 68.707 68.868 0.011 0.000 0.860 100 T HN 0.331 nan 8.240 nan 0.000 0.449 101 I N -0.466 120.105 120.570 0.001 0.000 2.500 101 I HA -0.049 4.106 4.170 -0.025 0.000 0.252 101 I C 1.626 177.683 176.117 -0.100 0.000 1.142 101 I CA 1.096 62.335 61.300 -0.103 0.000 1.451 101 I CB -0.026 37.855 38.000 -0.198 0.000 1.093 101 I HN 0.199 nan 8.210 nan 0.000 0.430 102 F N 1.045 121.015 119.950 0.034 0.000 2.163 102 F HA -0.195 4.314 4.527 -0.031 0.000 0.297 102 F C 2.161 177.949 175.800 -0.020 0.000 1.094 102 F CA 1.211 59.216 58.000 0.008 0.000 1.290 102 F CB -0.492 38.492 39.000 -0.027 0.000 1.017 102 F HN 0.090 nan 8.300 nan 0.000 0.483 103 D N -0.276 120.219 120.400 0.159 0.000 2.144 103 D HA -0.189 4.436 4.640 -0.025 0.000 0.200 103 D C 1.979 178.282 176.300 0.004 0.000 0.978 103 D CA 0.936 54.967 54.000 0.052 0.000 0.833 103 D CB -0.709 40.115 40.800 0.039 0.000 0.961 103 D HN 0.218 nan 8.370 nan 0.000 0.470 104 F N 1.547 121.425 119.950 -0.120 0.000 2.126 104 F HA -0.227 4.289 4.527 -0.018 0.000 0.299 104 F C 2.235 177.862 175.800 -0.288 0.000 1.096 104 F CA 1.409 59.294 58.000 -0.191 0.000 1.255 104 F CB -0.351 38.514 39.000 -0.226 0.000 0.997 104 F HN -0.146 nan 8.300 nan 0.000 0.479 105 T N 1.532 115.998 114.554 -0.147 0.000 2.737 105 T HA -0.149 4.186 4.350 -0.025 0.000 0.265 105 T C 2.107 176.511 174.700 -0.493 0.000 1.038 105 T CA 1.792 63.657 62.100 -0.391 0.000 1.144 105 T CB -0.507 68.349 68.868 -0.021 0.000 0.866 105 T HN 0.226 nan 8.240 nan 0.000 0.434 106 L N 1.161 122.231 121.223 -0.254 0.000 2.017 106 L HA -0.131 4.194 4.340 -0.025 0.000 0.208 106 L C 2.584 179.273 176.870 -0.301 0.000 1.073 106 L CA 1.487 56.184 54.840 -0.238 0.000 0.745 106 L CB -0.690 41.293 42.059 -0.127 0.000 0.894 106 L HN 0.298 nan 8.230 nan 0.000 0.432 107 N N 0.309 118.828 118.700 -0.302 0.000 2.069 107 N HA -0.214 4.511 4.740 -0.025 0.000 0.191 107 N C 1.810 177.079 175.510 -0.401 0.000 1.031 107 N CA 1.640 54.510 53.050 -0.301 0.000 0.852 107 N CB -0.096 38.234 38.487 -0.262 0.000 1.018 107 N HN 0.293 nan 8.380 nan 0.000 0.423 108 A N 0.254 122.686 122.820 -0.647 0.000 1.933 108 A HA -0.048 4.257 4.320 -0.025 0.000 0.218 108 A C 2.125 179.421 177.584 -0.480 0.000 1.175 108 A CA 1.054 52.681 52.037 -0.683 0.000 0.628 108 A CB -0.695 17.582 19.000 -1.205 0.000 0.814 108 A HN 0.408 nan 8.150 nan 0.000 0.444 109 L N -1.518 119.409 121.223 -0.492 0.000 2.554 109 L HA 0.096 4.421 4.340 -0.025 0.000 0.226 109 L C 1.775 178.505 176.870 -0.234 0.000 1.137 109 L CA 0.636 55.285 54.840 -0.319 0.000 0.863 109 L CB -0.664 41.148 42.059 -0.411 0.000 0.985 109 L HN 0.685 nan 8.230 nan 0.000 0.451 110 Q N 0.775 120.440 119.800 -0.225 0.000 2.478 110 Q HA -0.211 4.113 4.340 -0.025 0.000 0.286 110 Q C -0.116 175.804 176.000 -0.133 0.000 1.299 110 Q CA 1.655 57.370 55.803 -0.148 0.000 0.826 110 Q CB -3.008 25.677 28.738 -0.090 0.000 1.199 110 Q HN 0.761 nan 8.270 nan 0.000 0.451 111 I N -4.147 116.315 120.570 -0.179 0.000 3.239 111 I HA 0.917 5.071 4.170 -0.025 0.000 0.314 111 I C -0.170 175.878 176.117 -0.116 0.000 1.126 111 I CA -1.379 59.833 61.300 -0.147 0.000 0.973 111 I CB 2.419 40.273 38.000 -0.244 0.000 1.252 111 I HN 0.184 nan 8.210 nan 0.000 0.463 112 D N 0.715 121.070 120.400 -0.075 0.000 2.229 112 D HA 0.254 4.879 4.640 -0.025 0.000 0.249 112 D C 1.027 177.287 176.300 -0.066 0.000 1.027 112 D CA -0.688 53.275 54.000 -0.062 0.000 0.923 112 D CB 1.752 42.530 40.800 -0.038 0.000 1.174 112 D HN 0.678 nan 8.370 nan 0.000 0.443 113 K N 0.311 120.665 120.400 -0.077 0.000 2.160 113 K HA -0.191 4.114 4.320 -0.025 0.000 0.206 113 K C 1.374 177.903 176.600 -0.119 0.000 1.047 113 K CA 1.731 57.959 56.287 -0.098 0.000 0.930 113 K CB -0.687 31.743 32.500 -0.117 0.000 0.720 113 K HN 0.495 nan 8.250 nan 0.000 0.450 114 T N -1.436 113.062 114.554 -0.094 0.000 3.113 114 T HA 0.005 4.340 4.350 -0.025 0.000 0.263 114 T C 1.112 175.816 174.700 0.006 0.000 1.143 114 T CA 0.722 62.774 62.100 -0.080 0.000 1.090 114 T CB -0.026 68.823 68.868 -0.031 0.000 0.922 114 T HN 0.429 nan 8.240 nan 0.000 0.521 115 E N 0.512 120.724 120.200 0.020 0.000 2.476 115 E HA 0.522 4.857 4.350 -0.025 0.000 0.196 115 E C 0.457 177.137 176.600 0.133 0.000 1.029 115 E CA -0.331 56.125 56.400 0.093 0.000 0.896 115 E CB 0.678 30.428 29.700 0.084 0.000 1.012 115 E HN 0.655 nan 8.360 nan 0.000 0.475 116 A N 0.724 123.590 122.820 0.076 0.000 2.384 116 A HA 0.722 5.027 4.320 -0.025 0.000 0.312 116 A C -1.155 176.469 177.584 0.067 0.000 1.113 116 A CA -0.652 51.436 52.037 0.084 0.000 0.779 116 A CB 2.023 21.045 19.000 0.038 0.000 1.307 116 A HN 0.046 nan 8.150 nan 0.000 0.436 117 V N 1.665 121.600 119.914 0.034 0.000 2.808 117 V HA 0.732 4.837 4.120 -0.025 0.000 0.308 117 V C -1.026 175.035 176.094 -0.054 0.000 1.099 117 V CA -0.614 61.688 62.300 0.003 0.000 0.920 117 V CB 1.852 33.658 31.823 -0.028 0.000 1.014 117 V HN 1.119 nan 8.190 nan 0.000 0.425 118 M N 6.836 126.417 119.600 -0.032 0.000 2.238 118 M HA 0.729 5.194 4.480 -0.025 0.000 0.350 118 M C -1.462 174.784 176.300 -0.089 0.000 1.138 118 M CA -0.050 55.236 55.300 -0.024 0.000 1.040 118 M CB 1.522 34.181 32.600 0.097 0.000 1.639 118 M HN 0.495 nan 8.290 nan 0.000 0.451 119 V N 4.535 124.339 119.914 -0.183 0.000 2.513 119 V HA 1.019 5.124 4.120 -0.025 0.000 0.299 119 V C 0.336 176.439 176.094 0.015 0.000 1.035 119 V CA -0.307 61.879 62.300 -0.189 0.000 0.889 119 V CB 1.061 32.511 31.823 -0.622 0.000 0.988 119 V HN 1.035 nan 8.190 nan 0.000 0.440 120 G N 2.683 111.549 108.800 0.109 0.000 2.368 120 G HA2 0.282 4.227 3.960 -0.025 0.000 0.293 120 G HA3 0.282 4.227 3.960 -0.025 0.000 0.293 120 G C -0.176 174.874 174.900 0.250 0.000 1.467 120 G CA 0.007 45.202 45.100 0.158 0.000 0.804 120 G HN 0.597 nan 8.290 nan 0.000 0.535 121 N N -1.464 117.374 118.700 0.229 0.000 2.294 121 N HA 0.077 4.802 4.740 -0.025 0.000 0.186 121 N C 0.149 175.898 175.510 0.397 0.000 1.107 121 N CA 0.411 53.647 53.050 0.311 0.000 0.884 121 N CB 0.939 39.517 38.487 0.151 0.000 1.030 121 N HN 0.337 nan 8.380 nan 0.000 0.482 122 T N 1.579 116.256 114.554 0.204 0.000 2.749 122 T HA 0.249 4.583 4.350 -0.025 0.000 0.287 122 T C 0.241 174.925 174.700 -0.027 0.000 0.970 122 T CA -0.649 61.537 62.100 0.143 0.000 0.980 122 T CB 1.222 70.133 68.868 0.071 0.000 0.924 122 T HN 0.038 nan 8.240 nan 0.000 0.456 123 F N 2.873 122.700 119.950 -0.205 0.000 2.113 123 F HA -0.017 4.494 4.527 -0.027 0.000 0.297 123 F C 1.949 177.561 175.800 -0.313 0.000 1.103 123 F CA 1.508 59.174 58.000 -0.558 0.000 1.248 123 F CB 0.165 38.832 39.000 -0.555 0.000 0.999 123 F HN 0.502 nan 8.300 nan 0.000 0.475 124 E N -0.480 119.657 120.200 -0.104 0.000 2.358 124 E HA -0.056 4.279 4.350 -0.025 0.000 0.195 124 E C 2.175 178.699 176.600 -0.126 0.000 1.010 124 E CA 1.022 57.352 56.400 -0.117 0.000 0.856 124 E CB -0.100 29.618 29.700 0.031 0.000 0.795 124 E HN 0.490 nan 8.360 nan 0.000 0.504 125 S N -0.603 115.040 115.700 -0.095 0.000 2.620 125 S HA 0.043 4.498 4.470 -0.025 0.000 0.234 125 S C 1.384 175.980 174.600 -0.006 0.000 1.064 125 S CA 0.089 58.273 58.200 -0.027 0.000 0.920 125 S CB 0.006 63.213 63.200 0.011 0.000 0.826 125 S HN -0.020 nan 8.310 nan 0.000 0.557 126 D N 1.775 122.142 120.400 -0.054 0.000 2.149 126 D HA 0.125 4.749 4.640 -0.025 0.000 0.206 126 D C 1.987 178.204 176.300 -0.138 0.000 0.967 126 D CA 0.842 54.843 54.000 0.001 0.000 0.848 126 D CB -0.065 40.737 40.800 0.004 0.000 0.998 126 D HN 0.316 nan 8.370 nan 0.000 0.474 127 I N 1.117 121.451 120.570 -0.395 0.000 2.339 127 I HA -0.079 4.076 4.170 -0.025 0.000 0.245 127 I C 2.479 178.235 176.117 -0.602 0.000 1.096 127 I CA 0.407 61.385 61.300 -0.536 0.000 1.408 127 I CB -0.740 36.756 38.000 -0.840 0.000 1.092 127 I HN -0.035 nan 8.210 nan 0.000 0.423 128 I N 1.339 121.440 120.570 -0.781 0.000 2.315 128 I HA -0.149 4.006 4.170 -0.025 0.000 0.248 128 I C 2.618 178.503 176.117 -0.386 0.000 1.117 128 I CA 1.454 62.394 61.300 -0.600 0.000 1.404 128 I CB -1.439 36.207 38.000 -0.590 0.000 1.071 128 I HN 0.191 nan 8.210 nan 0.000 0.419 129 G N 0.727 109.349 108.800 -0.297 0.000 2.446 129 G HA2 -0.243 3.702 3.960 -0.025 0.000 0.217 129 G HA3 -0.243 3.702 3.960 -0.025 0.000 0.217 129 G C 1.870 176.283 174.900 -0.810 0.000 1.168 129 G CA 0.994 45.951 45.100 -0.238 0.000 0.771 129 G HN 0.481 nan 8.290 nan 0.000 0.551 130 A N 0.934 123.281 122.820 -0.788 0.000 1.877 130 A HA -0.127 4.177 4.320 -0.025 0.000 0.216 130 A C 2.220 179.467 177.584 -0.562 0.000 1.186 130 A CA 1.888 53.414 52.037 -0.851 0.000 0.620 130 A CB -0.682 18.068 19.000 -0.415 0.000 0.822 130 A HN 0.450 nan 8.150 nan 0.000 0.443 131 N N -0.316 118.138 118.700 -0.409 0.000 2.120 131 N HA -0.155 4.569 4.740 -0.025 0.000 0.188 131 N C 1.878 177.220 175.510 -0.281 0.000 1.024 131 N CA 1.266 54.136 53.050 -0.300 0.000 0.852 131 N CB -0.134 38.202 38.487 -0.252 0.000 1.003 131 N HN 0.503 nan 8.380 nan 0.000 0.424 132 R N 0.036 120.362 120.500 -0.291 0.000 2.189 132 R HA 0.067 4.392 4.340 -0.025 0.000 0.218 132 R C 1.754 177.919 176.300 -0.224 0.000 1.074 132 R CA 0.858 56.826 56.100 -0.220 0.000 0.991 132 R CB -0.000 30.192 30.300 -0.180 0.000 0.883 132 R HN 0.171 nan 8.270 nan 0.000 0.457 133 A N 0.253 122.877 122.820 -0.326 0.000 2.251 133 A HA 0.257 4.562 4.320 -0.025 0.000 0.209 133 A C 1.262 178.698 177.584 -0.247 0.000 1.187 133 A CA 0.550 52.417 52.037 -0.283 0.000 0.823 133 A CB 0.010 18.758 19.000 -0.419 0.000 0.846 133 A HN 0.378 nan 8.150 nan 0.000 0.486 134 G N -0.611 108.033 108.800 -0.260 0.000 2.160 134 G HA2 -0.212 3.733 3.960 -0.025 0.000 0.244 134 G HA3 -0.212 3.733 3.960 -0.025 0.000 0.244 134 G C -0.068 174.650 174.900 -0.304 0.000 1.022 134 G CA 0.421 45.372 45.100 -0.248 0.000 0.741 134 G HN 0.493 nan 8.290 nan 0.000 0.508 135 I N 1.072 121.443 120.570 -0.332 0.000 2.474 135 I HA 0.382 4.537 4.170 -0.025 0.000 0.294 135 I C 0.744 176.693 176.117 -0.279 0.000 1.005 135 I CA -1.363 59.744 61.300 -0.321 0.000 1.113 135 I CB 1.166 39.012 38.000 -0.257 0.000 1.289 135 I HN 0.023 nan 8.210 nan 0.000 0.436 136 H N 3.729 122.758 119.070 -0.068 0.000 2.822 136 H HA 0.486 5.027 4.556 -0.025 0.000 0.373 136 H C -0.092 175.206 175.328 -0.050 0.000 1.223 136 H CA -0.187 55.847 56.048 -0.023 0.000 1.436 136 H CB 0.847 30.637 29.762 0.047 0.000 1.439 136 H HN 0.708 nan 8.280 nan 0.000 0.618 137 A N 1.703 124.600 122.820 0.129 0.000 2.549 137 A HA 0.592 4.896 4.320 -0.025 0.000 0.297 137 A C -0.793 176.838 177.584 0.079 0.000 1.061 137 A CA -0.624 51.440 52.037 0.045 0.000 0.690 137 A CB 1.383 20.369 19.000 -0.024 0.000 1.287 137 A HN 0.535 nan 8.150 nan 0.000 0.402 138 I N 1.040 121.640 120.570 0.050 0.000 2.433 138 I HA 0.418 4.573 4.170 -0.025 0.000 0.292 138 I C -1.228 175.006 176.117 0.194 0.000 1.001 138 I CA -0.277 61.076 61.300 0.088 0.000 1.119 138 I CB 1.867 39.857 38.000 -0.016 0.000 1.289 138 I HN 0.749 nan 8.210 nan 0.000 0.438 139 W N 8.324 129.641 121.300 0.027 0.000 2.411 139 W HA 0.535 5.183 4.660 -0.020 0.000 0.317 139 W C -1.348 175.191 176.519 0.034 0.000 1.030 139 W CA -1.393 55.983 57.345 0.050 0.000 1.239 139 W CB 0.860 30.385 29.460 0.109 0.000 1.304 139 W HN 0.225 nan 8.180 nan 0.000 0.437 140 L N 6.802 128.124 121.223 0.165 0.000 2.410 140 L HA 0.102 4.427 4.340 -0.025 0.000 0.273 140 L C 1.243 177.878 176.870 -0.392 0.000 1.152 140 L CA -0.127 54.658 54.840 -0.090 0.000 0.855 140 L CB 0.743 42.779 42.059 -0.039 0.000 1.129 140 L HN 0.456 nan 8.230 nan 0.000 0.463 141 Q N 0.769 120.305 119.800 -0.439 0.000 2.378 141 Q HA 0.047 4.372 4.340 -0.025 0.000 0.216 141 Q C 0.362 175.970 176.000 -0.652 0.000 0.892 141 Q CA -0.105 55.373 55.803 -0.542 0.000 0.931 141 Q CB -0.006 28.539 28.738 -0.321 0.000 1.086 141 Q HN 0.600 nan 8.270 nan 0.000 0.528 142 N N 3.575 121.656 118.700 -1.032 0.000 2.256 142 N HA -0.093 4.631 4.740 -0.025 0.000 0.277 142 N C -1.932 173.189 175.510 -0.648 0.000 1.362 142 N CA -0.516 51.693 53.050 -1.401 0.000 0.861 142 N CB 0.855 38.628 38.487 -1.189 0.000 1.136 142 N HN -0.066 nan 8.380 nan 0.000 0.492 143 P HA -0.035 nan 4.420 nan 0.000 0.228 143 P C 0.890 178.102 177.300 -0.147 0.000 1.151 143 P CA 1.217 64.193 63.100 -0.206 0.000 0.770 143 P CB 0.027 31.674 31.700 -0.088 0.000 0.786 144 E N 0.068 120.163 120.200 -0.174 0.000 2.204 144 E HA -0.127 4.207 4.350 -0.025 0.000 0.195 144 E C 1.777 178.311 176.600 -0.109 0.000 0.990 144 E CA 2.096 58.427 56.400 -0.115 0.000 0.821 144 E CB -1.253 28.384 29.700 -0.106 0.000 0.750 144 E HN 0.329 nan 8.360 nan 0.000 0.477 145 V N -4.604 115.224 119.914 -0.143 0.000 3.426 145 V HA 0.336 4.441 4.120 -0.025 0.000 0.271 145 V C 1.393 177.463 176.094 -0.041 0.000 1.530 145 V CA -0.014 62.234 62.300 -0.088 0.000 1.021 145 V CB -0.410 31.362 31.823 -0.085 0.000 0.824 145 V HN 0.500 nan 8.190 nan 0.000 0.432 146 C N 3.383 122.630 119.300 -0.089 0.000 2.657 146 C HA 0.519 4.963 4.460 -0.025 0.000 0.404 146 C C 0.174 175.223 174.990 0.098 0.000 1.369 146 C CA -0.154 58.857 59.018 -0.013 0.000 1.665 146 C CB -1.881 25.730 27.740 -0.214 0.000 2.453 146 C HN 0.573 nan 8.230 nan 0.000 0.599 147 L N 6.806 128.178 121.223 0.248 0.000 2.333 147 L HA 0.570 4.895 4.340 -0.025 0.000 0.280 147 L C -0.217 176.862 176.870 0.349 0.000 1.004 147 L CA -0.092 54.877 54.840 0.216 0.000 0.820 147 L CB 1.315 43.461 42.059 0.145 0.000 1.247 147 L HN 0.682 nan 8.230 nan 0.000 0.416 148 Q N 1.900 121.856 119.800 0.260 0.000 2.280 148 Q HA 0.194 4.519 4.340 -0.025 0.000 0.259 148 Q C -0.959 175.113 176.000 0.121 0.000 0.964 148 Q CA -0.521 55.421 55.803 0.232 0.000 0.844 148 Q CB 2.505 31.386 28.738 0.238 0.000 1.334 148 Q HN 0.633 nan 8.270 nan 0.000 0.423 149 D N 2.248 122.716 120.400 0.113 0.000 2.197 149 D HA 0.035 4.660 4.640 -0.025 0.000 0.212 149 D C -0.240 176.090 176.300 0.050 0.000 0.963 149 D CA 0.962 55.007 54.000 0.075 0.000 0.864 149 D CB 0.693 41.539 40.800 0.076 0.000 1.009 149 D HN 0.518 nan 8.370 nan 0.000 0.479 150 E N -0.265 119.967 120.200 0.054 0.000 2.367 150 E HA 0.307 4.642 4.350 -0.025 0.000 0.273 150 E C -0.644 175.949 176.600 -0.010 0.000 0.903 150 E CA -0.617 55.801 56.400 0.029 0.000 0.764 150 E CB 1.970 31.701 29.700 0.051 0.000 1.252 150 E HN -0.221 nan 8.360 nan 0.000 0.446 151 R N 3.023 123.501 120.500 -0.036 0.000 4.556 151 R HA 0.205 4.529 4.340 -0.025 0.000 0.197 151 R C -0.141 176.187 176.300 0.046 0.000 1.791 151 R CA -0.123 55.931 56.100 -0.077 0.000 1.526 151 R CB -0.749 29.511 30.300 -0.067 0.000 1.410 151 R HN 0.346 nan 8.270 nan 0.000 0.826 152 L N 3.036 124.357 121.223 0.163 0.000 2.593 152 L HA -0.018 4.307 4.340 -0.025 0.000 0.287 152 L C -1.538 175.442 176.870 0.184 0.000 1.243 152 L CA -1.038 53.918 54.840 0.193 0.000 0.890 152 L CB -0.331 41.875 42.059 0.246 0.000 1.134 152 L HN 0.082 nan 8.230 nan 0.000 0.502 153 P HA 0.357 nan 4.420 nan 0.000 0.275 153 P C -0.722 176.611 177.300 0.055 0.000 1.228 153 P CA -0.215 62.927 63.100 0.071 0.000 0.786 153 P CB 1.235 32.956 31.700 0.035 0.000 0.927 154 L N 1.072 122.326 121.223 0.052 0.000 2.303 154 L HA 0.629 4.954 4.340 -0.025 0.000 0.256 154 L C 0.077 176.943 176.870 -0.007 0.000 1.034 154 L CA -1.104 53.745 54.840 0.013 0.000 0.832 154 L CB 2.131 44.226 42.059 0.059 0.000 1.403 154 L HN 0.207 nan 8.230 nan 0.000 0.419 155 V N -1.581 118.305 119.914 -0.046 0.000 3.046 155 V HA 1.032 5.137 4.120 -0.025 0.000 0.316 155 V C -0.710 175.327 176.094 -0.095 0.000 1.104 155 V CA -0.721 61.543 62.300 -0.061 0.000 1.006 155 V CB 1.666 33.441 31.823 -0.081 0.000 1.058 155 V HN 0.839 nan 8.190 nan 0.000 0.440 156 A N 2.277 125.027 122.820 -0.117 0.000 2.427 156 A HA 0.917 5.222 4.320 -0.025 0.000 0.298 156 A C -2.615 174.797 177.584 -0.286 0.000 1.036 156 A CA -1.301 50.586 52.037 -0.251 0.000 0.701 156 A CB 1.126 20.085 19.000 -0.069 0.000 1.250 156 A HN 0.893 nan 8.150 nan 0.000 0.412 157 P HA 0.410 nan 4.420 nan 0.000 0.272 157 P C -2.634 174.414 177.300 -0.421 0.000 1.240 157 P CA -0.846 61.749 63.100 -0.842 0.000 0.791 157 P CB -0.177 31.133 31.700 -0.651 0.000 0.978 158 P HA 0.206 nan 4.420 nan 0.000 0.274 158 P C -0.681 176.436 177.300 -0.304 0.000 1.246 158 P CA -0.109 62.776 63.100 -0.358 0.000 0.795 158 P CB 0.455 31.961 31.700 -0.323 0.000 1.006 159 F N -0.787 119.386 119.950 0.370 0.000 2.378 159 F HA 0.348 4.860 4.527 -0.025 0.000 0.325 159 F C 0.612 176.483 175.800 0.118 0.000 1.097 159 F CA -0.542 57.549 58.000 0.151 0.000 1.079 159 F CB 0.899 39.904 39.000 0.007 0.000 1.240 159 F HN -0.083 nan 8.300 nan 0.000 0.519 160 V N 3.911 124.004 119.914 0.298 0.000 2.357 160 V HA 0.337 4.442 4.120 -0.025 0.000 0.281 160 V C -0.222 176.013 176.094 0.236 0.000 1.015 160 V CA -0.589 61.850 62.300 0.232 0.000 0.827 160 V CB 1.019 32.982 31.823 0.233 0.000 1.018 160 V HN 0.504 nan 8.190 nan 0.000 0.432 161 I N 8.009 128.690 120.570 0.184 0.000 2.331 161 I HA 0.384 4.539 4.170 -0.025 0.000 0.292 161 I C -2.102 174.113 176.117 0.163 0.000 0.998 161 I CA -1.889 59.491 61.300 0.133 0.000 1.267 161 I CB 2.391 40.425 38.000 0.055 0.000 1.386 161 I HN 0.376 nan 8.210 nan 0.000 0.476 162 P HA 0.258 nan 4.420 nan 0.000 0.284 162 P C -0.925 176.412 177.300 0.062 0.000 1.253 162 P CA -0.157 63.000 63.100 0.096 0.000 0.800 162 P CB 1.781 33.507 31.700 0.043 0.000 0.961 163 V N 0.308 120.249 119.914 0.044 0.000 3.114 163 V HA 0.358 4.463 4.120 -0.025 0.000 0.308 163 V C 0.989 177.136 176.094 0.089 0.000 1.168 163 V CA -0.915 61.433 62.300 0.079 0.000 1.015 163 V CB 2.168 34.040 31.823 0.082 0.000 1.050 163 V HN 0.739 nan 8.190 nan 0.000 0.433 164 W N 0.811 122.086 121.300 -0.041 0.000 2.378 164 W HA 0.088 4.734 4.660 -0.022 0.000 0.313 164 W C 0.333 176.834 176.519 -0.031 0.000 1.197 164 W CA 2.196 59.511 57.345 -0.051 0.000 1.304 164 W CB 0.353 29.790 29.460 -0.038 0.000 1.148 164 W HN 0.889 nan 8.180 nan 0.000 0.494 165 D N -2.455 117.977 120.400 0.053 0.000 2.838 165 D HA 0.074 4.699 4.640 -0.025 0.000 0.334 165 D C 1.245 177.592 176.300 0.078 0.000 1.315 165 D CA -0.389 53.586 54.000 -0.041 0.000 0.917 165 D CB 0.421 41.177 40.800 -0.073 0.000 1.435 165 D HN -0.168 nan 8.370 nan 0.000 0.517 166 L N 0.898 122.170 121.223 0.083 0.000 2.051 166 L HA -0.235 4.089 4.340 -0.025 0.000 0.214 166 L C 2.293 179.245 176.870 0.137 0.000 1.076 166 L CA 2.146 57.069 54.840 0.139 0.000 0.758 166 L CB -0.455 41.654 42.059 0.084 0.000 0.890 166 L HN 0.419 nan 8.230 nan 0.000 0.433 167 A N -1.382 121.503 122.820 0.109 0.000 2.209 167 A HA -0.144 4.161 4.320 -0.025 0.000 0.212 167 A C 1.690 179.334 177.584 0.101 0.000 1.158 167 A CA 1.220 53.315 52.037 0.096 0.000 0.742 167 A CB -0.308 18.741 19.000 0.082 0.000 0.790 167 A HN 0.402 nan 8.150 nan 0.000 0.472 168 D N -0.731 119.738 120.400 0.115 0.000 2.354 168 D HA 0.048 4.673 4.640 -0.025 0.000 0.209 168 D C 1.740 178.092 176.300 0.086 0.000 1.015 168 D CA 0.359 54.419 54.000 0.101 0.000 0.867 168 D CB 0.397 41.271 40.800 0.123 0.000 0.933 168 D HN 0.227 nan 8.370 nan 0.000 0.520 169 V N 1.978 121.953 119.914 0.102 0.000 2.343 169 V HA -0.183 3.922 4.120 -0.025 0.000 0.247 169 V C -0.605 175.515 176.094 0.044 0.000 1.051 169 V CA 1.779 64.122 62.300 0.071 0.000 1.036 169 V CB -1.239 30.661 31.823 0.128 0.000 0.654 169 V HN 0.107 nan 8.190 nan 0.000 0.451 170 P HA -0.163 nan 4.420 nan 0.000 0.215 170 P C 1.786 179.127 177.300 0.068 0.000 1.157 170 P CA 2.504 65.656 63.100 0.086 0.000 0.874 170 P CB -0.091 31.673 31.700 0.107 0.000 0.790 171 E N -0.237 119.997 120.200 0.057 0.000 2.118 171 E HA -0.207 4.128 4.350 -0.025 0.000 0.195 171 E C 2.101 178.715 176.600 0.023 0.000 0.992 171 E CA 1.765 58.190 56.400 0.042 0.000 0.804 171 E CB -1.729 27.992 29.700 0.036 0.000 0.741 171 E HN 0.291 nan 8.360 nan 0.000 0.458 172 A N 0.176 123.004 122.820 0.013 0.000 1.930 172 A HA 0.112 4.416 4.320 -0.025 0.000 0.217 172 A C 2.497 180.059 177.584 -0.036 0.000 1.175 172 A CA 1.358 53.388 52.037 -0.012 0.000 0.627 172 A CB -0.290 18.705 19.000 -0.008 0.000 0.815 172 A HN 0.463 nan 8.150 nan 0.000 0.443 173 L N -0.612 120.580 121.223 -0.051 0.000 2.083 173 L HA -0.146 4.178 4.340 -0.025 0.000 0.209 173 L C 2.422 179.327 176.870 0.057 0.000 1.083 173 L CA 0.852 55.632 54.840 -0.100 0.000 0.752 173 L CB -0.427 41.466 42.059 -0.278 0.000 0.899 173 L HN 0.374 nan 8.230 nan 0.000 0.433 174 L N -0.833 120.445 121.223 0.092 0.000 2.156 174 L HA -0.183 4.142 4.340 -0.025 0.000 0.208 174 L C 2.441 179.338 176.870 0.044 0.000 1.095 174 L CA 0.830 55.733 54.840 0.106 0.000 0.770 174 L CB -0.355 41.756 42.059 0.086 0.000 0.914 174 L HN 0.268 nan 8.230 nan 0.000 0.439 175 L N -0.465 120.758 121.223 0.000 0.000 2.017 175 L HA -0.246 4.079 4.340 -0.025 0.000 0.208 175 L C 2.530 179.359 176.870 -0.068 0.000 1.073 175 L CA 1.332 56.144 54.840 -0.045 0.000 0.745 175 L CB -0.482 41.532 42.059 -0.075 0.000 0.894 175 L HN 0.258 nan 8.230 nan 0.000 0.432 176 L N -0.161 121.019 121.223 -0.071 0.000 2.046 176 L HA -0.247 4.078 4.340 -0.025 0.000 0.208 176 L C 2.739 179.610 176.870 0.001 0.000 1.077 176 L CA 1.402 56.181 54.840 -0.102 0.000 0.747 176 L CB -0.513 41.479 42.059 -0.112 0.000 0.896 176 L HN 0.304 nan 8.230 nan 0.000 0.432 177 K N 0.847 121.299 120.400 0.087 0.000 2.009 177 K HA -0.270 4.034 4.320 -0.025 0.000 0.210 177 K C 2.214 178.862 176.600 0.080 0.000 1.049 177 K CA 1.772 58.150 56.287 0.152 0.000 0.929 177 K CB -0.026 32.619 32.500 0.242 0.000 0.714 177 K HN 0.029 nan 8.250 nan 0.000 0.440 178 K N 0.866 121.293 120.400 0.045 0.000 2.020 178 K HA -0.175 4.130 4.320 -0.025 0.000 0.212 178 K C 2.129 178.737 176.600 0.013 0.000 1.050 178 K CA 2.199 58.497 56.287 0.019 0.000 0.929 178 K CB -0.317 32.182 32.500 -0.001 0.000 0.714 178 K HN 0.476 nan 8.250 nan 0.000 0.443 179 I N -1.727 118.837 120.570 -0.010 0.000 2.830 179 I HA -0.036 4.118 4.170 -0.025 0.000 0.263 179 I C 0.456 176.605 176.117 0.054 0.000 1.230 179 I CA 0.283 61.579 61.300 -0.007 0.000 1.480 179 I CB 0.109 38.061 38.000 -0.079 0.000 1.095 179 I HN -0.103 nan 8.210 nan 0.000 0.455 180 S N 0.000 115.745 115.700 0.074 0.000 2.498 180 S HA 0.000 4.455 4.470 -0.025 0.000 0.327 180 S CA 0.000 58.269 58.200 0.115 0.000 1.107 180 S CB 0.000 63.296 63.200 0.161 0.000 0.593 180 S HN 0.000 nan 8.310 nan 0.000 0.517