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 3kkk_1_C DATA FIRST_RESID 2 DATA SEQUENCE TTYTLVLLRH GESTWNKENK FTGWTDVPLS EKGEEEAIAA GKYLKEKNFK DATA SEQUENCE FDVVYTSVLK RAICTAWNVL KTADLLHVPV VKTWRLNERH CGSLQGLNKS DATA SEQUENCE ETAKKYGEEQ VKIWRRSYDI PPPKLDKEDN RWPGHNVVYK NVPKDALPFT DATA SEQUENCE ECLKDTVERV LPFWFDHIAP DILANKKVMV AAHGNSLRGL VKHLDNLSEA DATA SEQUENCE DVLELNIPTG VPLVYELDEN LKPIKHYYLL 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.497 174.700 -0.338 0.000 1.109 2 T CA 0.000 61.963 62.100 -0.229 0.000 1.349 2 T CB 0.000 68.738 68.868 -0.217 0.000 0.612 3 T N 3.018 117.366 114.554 -0.344 0.000 2.829 3 T HA 0.711 5.060 4.350 -0.000 0.000 0.280 3 T C -1.098 173.403 174.700 -0.332 0.000 0.999 3 T CA -0.600 61.339 62.100 -0.268 0.000 0.983 3 T CB 0.915 69.736 68.868 -0.078 0.000 0.968 3 T HN 0.376 nan 8.240 nan 0.000 0.446 4 Y N 0.631 120.987 120.300 0.094 0.000 2.487 4 Y HA 0.583 5.133 4.550 -0.001 0.000 0.337 4 Y C 0.784 176.770 175.900 0.142 0.000 1.076 4 Y CA -1.016 57.148 58.100 0.107 0.000 1.115 4 Y CB 1.684 40.209 38.460 0.109 0.000 1.235 4 Y HN 0.451 nan 8.280 nan 0.000 0.468 5 T N 3.823 118.574 114.554 0.328 0.000 2.792 5 T HA 0.522 4.872 4.350 -0.000 0.000 0.280 5 T C -1.441 173.455 174.700 0.325 0.000 0.990 5 T CA -0.483 61.797 62.100 0.300 0.000 0.960 5 T CB 0.828 69.853 68.868 0.262 0.000 0.939 5 T HN 0.394 nan 8.240 nan 0.000 0.439 6 L N 4.755 126.170 121.223 0.321 0.000 2.365 6 L HA 0.799 5.138 4.340 -0.000 0.000 0.273 6 L C -1.162 175.869 176.870 0.267 0.000 1.000 6 L CA -0.601 54.418 54.840 0.297 0.000 0.819 6 L CB 1.680 43.903 42.059 0.273 0.000 1.284 6 L HN 0.434 nan 8.230 nan 0.000 0.418 7 V N 5.892 125.954 119.914 0.246 0.000 2.459 7 V HA 0.527 4.646 4.120 -0.000 0.000 0.295 7 V C -0.182 175.946 176.094 0.056 0.000 1.029 7 V CA -0.576 61.804 62.300 0.133 0.000 0.874 7 V CB 1.593 33.523 31.823 0.178 0.000 0.985 7 V HN 0.621 nan 8.190 nan 0.000 0.438 8 L N 5.249 126.490 121.223 0.029 0.000 2.346 8 L HA 0.724 5.063 4.340 -0.000 0.000 0.274 8 L C -1.019 175.848 176.870 -0.005 0.000 1.007 8 L CA -0.764 54.081 54.840 0.007 0.000 0.818 8 L CB 1.964 44.034 42.059 0.017 0.000 1.284 8 L HN 0.443 nan 8.230 nan 0.000 0.424 9 L N 3.121 124.331 121.223 -0.022 0.000 2.470 9 L HA 0.495 4.835 4.340 -0.000 0.000 0.268 9 L C -0.719 176.126 176.870 -0.042 0.000 0.964 9 L CA -0.271 54.559 54.840 -0.018 0.000 0.839 9 L CB 1.961 44.000 42.059 -0.033 0.000 1.276 9 L HN 0.574 nan 8.230 nan 0.000 0.403 10 R N 2.480 122.954 120.500 -0.043 0.000 2.312 10 R HA 0.426 4.766 4.340 -0.000 0.000 0.311 10 R C -0.667 175.551 176.300 -0.136 0.000 1.004 10 R CA -0.580 55.446 56.100 -0.125 0.000 0.902 10 R CB 0.577 30.801 30.300 -0.127 0.000 1.073 10 R HN 0.889 nan 8.270 nan 0.000 0.457 11 H N 1.638 120.644 119.070 -0.106 0.000 2.852 11 H HA 0.277 4.833 4.556 -0.001 0.000 0.362 11 H C 0.584 175.886 175.328 -0.043 0.000 1.122 11 H CA 0.002 55.990 56.048 -0.099 0.000 1.419 11 H CB 0.467 30.130 29.762 -0.164 0.000 1.401 11 H HN 0.719 nan 8.280 nan 0.000 0.609 12 G N 0.579 109.479 108.800 0.167 0.000 2.486 12 G HA2 0.062 4.022 3.960 -0.000 0.000 0.272 12 G HA3 0.062 4.022 3.960 -0.000 0.000 0.272 12 G C -0.552 174.473 174.900 0.208 0.000 1.426 12 G CA -0.646 44.526 45.100 0.119 0.000 1.058 12 G HN 0.891 nan 8.290 nan 0.000 0.531 13 E N -0.266 120.003 120.200 0.115 0.000 2.366 13 E HA 0.272 4.622 4.350 -0.000 0.000 0.266 13 E C 0.864 177.526 176.600 0.103 0.000 1.015 13 E CA -0.234 56.232 56.400 0.111 0.000 0.906 13 E CB 0.363 30.104 29.700 0.068 0.000 0.979 13 E HN 0.472 nan 8.360 nan 0.000 0.443 14 S N 2.437 118.207 115.700 0.118 0.000 2.634 14 S HA 0.028 4.498 4.470 -0.000 0.000 0.261 14 S C 1.356 176.005 174.600 0.082 0.000 1.271 14 S CA 0.072 58.303 58.200 0.052 0.000 0.985 14 S CB 1.334 64.557 63.200 0.039 0.000 0.968 14 S HN 0.680 nan 8.310 nan 0.000 0.568 15 T N -2.388 112.208 114.554 0.069 0.000 2.915 15 T HA -0.056 4.294 4.350 -0.000 0.000 0.269 15 T C 1.100 175.979 174.700 0.298 0.000 1.071 15 T CA 0.623 62.809 62.100 0.143 0.000 1.132 15 T CB -0.507 68.435 68.868 0.124 0.000 0.878 15 T HN 0.684 nan 8.240 nan 0.000 0.479 16 W N 2.232 123.535 121.300 0.005 0.000 2.658 16 W HA 0.365 5.025 4.660 -0.000 0.000 0.263 16 W C 1.924 178.440 176.519 -0.006 0.000 1.274 16 W CA -0.906 56.441 57.345 0.003 0.000 1.343 16 W CB -1.031 28.435 29.460 0.010 0.000 1.106 16 W HN 0.390 nan 8.180 nan 0.000 0.615 17 N N 0.283 119.110 118.700 0.213 0.000 2.104 17 N HA -0.202 4.538 4.740 -0.000 0.000 0.190 17 N C 1.650 177.197 175.510 0.061 0.000 1.024 17 N CA 1.842 54.957 53.050 0.108 0.000 0.853 17 N CB -0.168 38.379 38.487 0.099 0.000 1.008 17 N HN 0.104 nan 8.380 nan 0.000 0.424 18 K N 0.835 121.279 120.400 0.074 0.000 2.057 18 K HA -0.096 4.224 4.320 -0.000 0.000 0.206 18 K C 1.557 178.164 176.600 0.012 0.000 1.050 18 K CA 1.047 57.359 56.287 0.041 0.000 0.935 18 K CB -0.010 32.521 32.500 0.052 0.000 0.715 18 K HN 0.311 nan 8.250 nan 0.000 0.439 19 E N 0.488 120.693 120.200 0.007 0.000 2.358 19 E HA -0.098 4.252 4.350 -0.000 0.000 0.195 19 E C -0.083 176.448 176.600 -0.115 0.000 1.010 19 E CA 0.027 56.383 56.400 -0.072 0.000 0.856 19 E CB -0.026 29.581 29.700 -0.156 0.000 0.795 19 E HN 0.198 nan 8.360 nan 0.000 0.504 20 N N 1.139 119.784 118.700 -0.092 0.000 2.771 20 N HA -0.145 4.595 4.740 -0.000 0.000 0.249 20 N C -1.481 173.902 175.510 -0.212 0.000 1.069 20 N CA 0.694 53.665 53.050 -0.132 0.000 0.688 20 N CB -0.886 37.535 38.487 -0.110 0.000 0.928 20 N HN 0.068 nan 8.380 nan 0.000 0.551 21 K N 0.056 120.321 120.400 -0.225 0.000 2.208 21 K HA 0.395 4.715 4.320 -0.000 0.000 0.247 21 K C -0.196 176.348 176.600 -0.093 0.000 0.953 21 K CA -0.732 55.402 56.287 -0.256 0.000 0.837 21 K CB 0.770 32.891 32.500 -0.631 0.000 1.131 21 K HN 0.006 nan 8.250 nan 0.000 0.431 22 F N 1.339 121.326 119.950 0.061 0.000 2.541 22 F HA -0.005 4.522 4.527 -0.001 0.000 0.378 22 F C 1.620 177.580 175.800 0.266 0.000 1.068 22 F CA 0.409 58.490 58.000 0.134 0.000 1.199 22 F CB 0.672 39.721 39.000 0.082 0.000 1.091 22 F HN 0.618 nan 8.300 nan 0.000 0.555 23 T N 1.759 116.563 114.554 0.416 0.000 2.815 23 T HA 0.290 4.640 4.350 -0.000 0.000 0.244 23 T C 1.599 176.417 174.700 0.198 0.000 1.040 23 T CA 0.754 63.074 62.100 0.366 0.000 1.176 23 T CB -0.732 68.277 68.868 0.234 0.000 0.880 23 T HN 0.943 nan 8.240 nan 0.000 0.414 24 G N 0.801 109.689 108.800 0.146 0.000 2.556 24 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.283 24 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.283 24 G C 0.380 175.380 174.900 0.167 0.000 1.177 24 G CA 0.424 45.579 45.100 0.092 0.000 0.978 24 G HN 0.457 nan 8.290 nan 0.000 0.554 25 W N 2.525 123.721 121.300 -0.173 0.000 3.077 25 W HA 0.346 5.006 4.660 -0.000 0.000 0.245 25 W C 1.694 178.167 176.519 -0.077 0.000 1.316 25 W CA 0.716 58.015 57.345 -0.077 0.000 1.537 25 W CB -0.944 28.549 29.460 0.056 0.000 1.131 25 W HN 0.471 nan 8.180 nan 0.000 0.695 26 T N 1.079 115.683 114.554 0.082 0.000 2.871 26 T HA -0.120 4.230 4.350 -0.000 0.000 0.296 26 T C 0.101 174.688 174.700 -0.189 0.000 0.998 26 T CA 0.187 62.247 62.100 -0.067 0.000 1.162 26 T CB 0.691 69.457 68.868 -0.170 0.000 0.947 26 T HN -0.131 nan 8.240 nan 0.000 0.536 27 D N 3.651 123.936 120.400 -0.190 0.000 2.896 27 D HA 0.210 4.850 4.640 -0.000 0.000 0.240 27 D C 0.412 176.534 176.300 -0.296 0.000 1.193 27 D CA -0.488 53.388 54.000 -0.207 0.000 0.983 27 D CB -0.449 40.262 40.800 -0.148 0.000 1.074 27 D HN 0.401 nan 8.370 nan 0.000 0.496 28 V N 0.171 119.840 119.914 -0.407 0.000 2.834 28 V HA 0.684 4.804 4.120 -0.000 0.000 0.301 28 V C -2.264 173.645 176.094 -0.308 0.000 1.066 28 V CA -1.557 60.458 62.300 -0.476 0.000 1.052 28 V CB 1.182 32.539 31.823 -0.777 0.000 1.021 28 V HN 0.128 nan 8.190 nan 0.000 0.480 29 P HA 0.407 nan 4.420 nan 0.000 0.278 29 P C -0.416 176.798 177.300 -0.144 0.000 1.258 29 P CA -0.767 62.224 63.100 -0.181 0.000 0.811 29 P CB 0.961 32.583 31.700 -0.130 0.000 1.063 30 L N 0.734 121.879 121.223 -0.130 0.000 2.461 30 L HA 0.091 4.431 4.340 -0.000 0.000 0.272 30 L C 1.514 178.365 176.870 -0.032 0.000 1.197 30 L CA -0.054 54.741 54.840 -0.075 0.000 0.836 30 L CB -0.081 41.939 42.059 -0.065 0.000 1.105 30 L HN 0.492 nan 8.230 nan 0.000 0.477 31 S N 0.889 116.590 115.700 0.002 0.000 2.608 31 S HA 0.079 4.549 4.470 -0.000 0.000 0.261 31 S C 0.852 175.459 174.600 0.011 0.000 1.314 31 S CA -0.626 57.584 58.200 0.016 0.000 0.992 31 S CB 0.918 64.139 63.200 0.034 0.000 0.935 31 S HN 0.679 nan 8.310 nan 0.000 0.564 32 E N 0.700 120.908 120.200 0.014 0.000 2.058 32 E HA -0.217 4.132 4.350 -0.000 0.000 0.194 32 E C 2.016 178.625 176.600 0.014 0.000 0.997 32 E CA 1.432 57.840 56.400 0.012 0.000 0.801 32 E CB -0.194 29.514 29.700 0.013 0.000 0.746 32 E HN 0.739 nan 8.360 nan 0.000 0.450 33 K N 0.194 120.605 120.400 0.019 0.000 2.074 33 K HA -0.185 4.135 4.320 -0.000 0.000 0.209 33 K C 2.170 178.784 176.600 0.024 0.000 1.048 33 K CA 1.593 57.892 56.287 0.021 0.000 0.926 33 K CB -0.342 32.172 32.500 0.024 0.000 0.713 33 K HN 0.193 nan 8.250 nan 0.000 0.444 34 G N 0.733 109.549 108.800 0.028 0.000 2.442 34 G HA2 -0.257 3.702 3.960 -0.000 0.000 0.219 34 G HA3 -0.257 3.702 3.960 -0.000 0.000 0.219 34 G C 1.092 176.005 174.900 0.021 0.000 1.141 34 G CA 0.924 46.044 45.100 0.034 0.000 0.763 34 G HN 0.467 nan 8.290 nan 0.000 0.554 35 E N 0.117 120.323 120.200 0.010 0.000 2.106 35 E HA -0.081 4.269 4.350 -0.000 0.000 0.192 35 E C 2.415 179.022 176.600 0.012 0.000 0.984 35 E CA 0.705 57.110 56.400 0.009 0.000 0.806 35 E CB -0.019 29.686 29.700 0.008 0.000 0.750 35 E HN 0.254 nan 8.360 nan 0.000 0.458 36 E N 1.046 121.252 120.200 0.011 0.000 2.150 36 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 36 E C 1.812 178.413 176.600 0.002 0.000 0.985 36 E CA 0.784 57.187 56.400 0.004 0.000 0.814 36 E CB -0.020 29.683 29.700 0.004 0.000 0.752 36 E HN 0.367 nan 8.360 nan 0.000 0.466 37 E N 0.466 120.675 120.200 0.015 0.000 2.051 37 E HA -0.137 4.213 4.350 -0.000 0.000 0.192 37 E C 2.021 178.636 176.600 0.024 0.000 0.991 37 E CA 0.997 57.412 56.400 0.025 0.000 0.799 37 E CB -0.067 29.655 29.700 0.037 0.000 0.748 37 E HN 0.185 nan 8.360 nan 0.000 0.449 38 A N 1.286 124.120 122.820 0.023 0.000 1.902 38 A HA -0.179 4.140 4.320 -0.000 0.000 0.217 38 A C 2.169 179.763 177.584 0.017 0.000 1.181 38 A CA 1.067 53.118 52.037 0.025 0.000 0.623 38 A CB -0.617 18.397 19.000 0.022 0.000 0.818 38 A HN 0.145 nan 8.150 nan 0.000 0.443 39 I N -0.248 120.325 120.570 0.005 0.000 2.163 39 I HA -0.320 3.850 4.170 -0.000 0.000 0.243 39 I C 2.987 179.070 176.117 -0.056 0.000 1.085 39 I CA 1.190 62.484 61.300 -0.010 0.000 1.347 39 I CB -0.417 37.577 38.000 -0.010 0.000 1.044 39 I HN 0.381 nan 8.210 nan 0.000 0.408 40 A N 0.735 123.499 122.820 -0.093 0.000 1.933 40 A HA -0.160 4.159 4.320 -0.000 0.000 0.218 40 A C 2.555 179.962 177.584 -0.295 0.000 1.175 40 A CA 1.815 53.706 52.037 -0.244 0.000 0.628 40 A CB -0.783 18.087 19.000 -0.217 0.000 0.814 40 A HN 0.447 nan 8.150 nan 0.000 0.444 41 A N -0.426 122.369 122.820 -0.041 0.000 1.908 41 A HA 0.086 4.406 4.320 -0.000 0.000 0.218 41 A C 2.410 180.052 177.584 0.097 0.000 1.181 41 A CA 1.992 54.101 52.037 0.119 0.000 0.627 41 A CB -1.387 17.678 19.000 0.109 0.000 0.818 41 A HN 0.737 nan 8.150 nan 0.000 0.445 42 G N -0.401 108.427 108.800 0.046 0.000 2.418 42 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.217 42 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.217 42 G C 1.678 176.613 174.900 0.058 0.000 1.158 42 G CA 1.073 46.218 45.100 0.075 0.000 0.771 42 G HN 0.571 nan 8.290 nan 0.000 0.545 43 K N -0.527 119.852 120.400 -0.035 0.000 2.032 43 K HA -0.119 4.201 4.320 -0.000 0.000 0.209 43 K C 2.252 178.868 176.600 0.026 0.000 1.048 43 K CA 1.389 57.643 56.287 -0.055 0.000 0.927 43 K CB -0.383 32.014 32.500 -0.171 0.000 0.712 43 K HN 0.336 nan 8.250 nan 0.000 0.441 44 Y N 1.396 121.738 120.300 0.069 0.000 2.114 44 Y HA -0.218 4.332 4.550 -0.001 0.000 0.282 44 Y C 2.203 178.166 175.900 0.105 0.000 1.165 44 Y CA 1.100 59.246 58.100 0.077 0.000 1.148 44 Y CB -0.792 37.702 38.460 0.056 0.000 0.972 44 Y HN -0.008 nan 8.280 nan 0.000 0.504 45 L N -0.228 121.148 121.223 0.254 0.000 2.046 45 L HA -0.225 4.114 4.340 -0.000 0.000 0.208 45 L C 2.551 179.591 176.870 0.283 0.000 1.077 45 L CA 1.570 56.544 54.840 0.223 0.000 0.747 45 L CB -0.555 41.615 42.059 0.185 0.000 0.896 45 L HN 0.143 nan 8.230 nan 0.000 0.432 46 K N 0.543 121.059 120.400 0.194 0.000 2.032 46 K HA -0.231 4.089 4.320 -0.000 0.000 0.209 46 K C 1.931 178.618 176.600 0.145 0.000 1.048 46 K CA 1.691 58.064 56.287 0.145 0.000 0.927 46 K CB -0.016 32.543 32.500 0.098 0.000 0.712 46 K HN 0.344 nan 8.250 nan 0.000 0.441 47 E N 0.038 120.335 120.200 0.162 0.000 2.118 47 E HA -0.152 4.198 4.350 -0.000 0.000 0.195 47 E C 1.266 177.960 176.600 0.156 0.000 0.992 47 E CA 0.963 57.452 56.400 0.148 0.000 0.804 47 E CB 0.177 29.978 29.700 0.168 0.000 0.741 47 E HN 0.165 nan 8.360 nan 0.000 0.458 48 K N 0.624 121.167 120.400 0.238 0.000 2.437 48 K HA 0.042 4.362 4.320 -0.000 0.000 0.198 48 K C 0.144 176.801 176.600 0.094 0.000 1.024 48 K CA -0.112 56.308 56.287 0.222 0.000 1.148 48 K CB 0.027 32.793 32.500 0.444 0.000 0.860 48 K HN 0.023 nan 8.250 nan 0.000 0.515 49 N N 0.816 119.580 118.700 0.106 0.000 2.727 49 N HA -0.205 4.534 4.740 -0.000 0.000 0.249 49 N C -1.234 174.225 175.510 -0.087 0.000 1.048 49 N CA 0.205 53.261 53.050 0.010 0.000 0.714 49 N CB -1.832 36.632 38.487 -0.038 0.000 0.959 49 N HN 0.110 nan 8.380 nan 0.000 0.544 50 F N 0.750 120.641 119.950 -0.099 0.000 2.504 50 F HA 0.240 4.766 4.527 -0.001 0.000 0.369 50 F C 1.333 176.842 175.800 -0.485 0.000 1.082 50 F CA 0.154 57.992 58.000 -0.269 0.000 1.216 50 F CB 0.646 39.498 39.000 -0.248 0.000 1.108 50 F HN -0.159 nan 8.300 nan 0.000 0.554 51 K N 4.019 124.178 120.400 -0.402 0.000 2.221 51 K HA 0.595 4.915 4.320 -0.000 0.000 0.243 51 K C -1.238 174.977 176.600 -0.642 0.000 0.968 51 K CA -0.784 55.267 56.287 -0.394 0.000 0.846 51 K CB 2.060 34.478 32.500 -0.137 0.000 1.141 51 K HN 0.310 nan 8.250 nan 0.000 0.434 52 F N 0.121 120.121 119.950 0.084 0.000 2.565 52 F HA 0.278 4.805 4.527 -0.001 0.000 0.313 52 F C 1.061 176.868 175.800 0.010 0.000 1.091 52 F CA -0.825 57.208 58.000 0.055 0.000 0.915 52 F CB 1.707 40.729 39.000 0.036 0.000 1.208 52 F HN 0.447 nan 8.300 nan 0.000 0.453 53 D N 0.682 121.204 120.400 0.203 0.000 2.355 53 D HA 0.112 4.752 4.640 -0.000 0.000 0.206 53 D C -0.309 176.012 176.300 0.034 0.000 1.010 53 D CA 0.971 55.029 54.000 0.098 0.000 0.875 53 D CB 1.668 42.520 40.800 0.086 0.000 0.966 53 D HN 0.196 nan 8.370 nan 0.000 0.512 54 V N 0.881 120.810 119.914 0.026 0.000 2.969 54 V HA 0.288 4.407 4.120 -0.000 0.000 0.304 54 V C -1.667 174.314 176.094 -0.188 0.000 1.192 54 V CA -0.672 61.548 62.300 -0.134 0.000 0.962 54 V CB 2.530 34.215 31.823 -0.230 0.000 1.045 54 V HN -0.249 nan 8.190 nan 0.000 0.428 55 V N 6.956 126.706 119.914 -0.274 0.000 2.417 55 V HA 0.544 4.664 4.120 -0.000 0.000 0.291 55 V C -1.076 174.833 176.094 -0.309 0.000 1.024 55 V CA -0.614 61.532 62.300 -0.257 0.000 0.861 55 V CB 1.575 33.285 31.823 -0.189 0.000 0.985 55 V HN 0.800 nan 8.190 nan 0.000 0.436 56 Y N 2.632 122.921 120.300 -0.019 0.000 2.342 56 Y HA 0.698 5.248 4.550 -0.000 0.000 0.334 56 Y C 0.628 176.506 175.900 -0.037 0.000 1.067 56 Y CA -0.053 58.066 58.100 0.031 0.000 1.128 56 Y CB 2.135 40.685 38.460 0.150 0.000 1.200 56 Y HN 0.686 nan 8.280 nan 0.000 0.464 57 T N 0.517 115.120 114.554 0.082 0.000 2.681 57 T HA 0.524 4.874 4.350 -0.000 0.000 0.296 57 T C -0.428 174.213 174.700 -0.097 0.000 1.157 57 T CA -0.521 61.557 62.100 -0.037 0.000 1.025 57 T CB 0.640 69.457 68.868 -0.085 0.000 1.441 57 T HN 0.664 nan 8.240 nan 0.000 0.504 58 S N 0.017 115.650 115.700 -0.111 0.000 2.671 58 S HA 0.391 4.861 4.470 -0.000 0.000 0.272 58 S C 1.282 175.800 174.600 -0.136 0.000 1.174 58 S CA 0.139 58.269 58.200 -0.117 0.000 1.004 58 S CB 0.494 63.706 63.200 0.019 0.000 1.077 58 S HN 1.248 nan 8.310 nan 0.000 0.553 59 V N -1.450 118.375 119.914 -0.148 0.000 3.421 59 V HA 0.456 4.576 4.120 -0.000 0.000 0.316 59 V C -0.085 175.893 176.094 -0.193 0.000 1.347 59 V CA -0.216 61.982 62.300 -0.170 0.000 1.183 59 V CB -1.359 30.357 31.823 -0.179 0.000 1.092 59 V HN 0.586 nan 8.190 nan 0.000 0.433 60 L N 1.761 122.890 121.223 -0.157 0.000 2.295 60 L HA 0.453 4.792 4.340 -0.000 0.000 0.285 60 L C 1.591 178.340 176.870 -0.202 0.000 1.035 60 L CA -0.598 54.147 54.840 -0.158 0.000 0.806 60 L CB 1.952 43.955 42.059 -0.093 0.000 1.214 60 L HN 0.274 nan 8.230 nan 0.000 0.426 61 K N 3.489 123.742 120.400 -0.244 0.000 2.147 61 K HA -0.182 4.137 4.320 -0.000 0.000 0.205 61 K C 1.720 178.124 176.600 -0.327 0.000 1.049 61 K CA 1.423 57.525 56.287 -0.309 0.000 0.936 61 K CB -0.144 32.189 32.500 -0.279 0.000 0.722 61 K HN 0.637 nan 8.250 nan 0.000 0.446 62 R N 0.711 121.023 120.500 -0.314 0.000 2.152 62 R HA -0.006 4.334 4.340 -0.000 0.000 0.232 62 R C 2.111 178.168 176.300 -0.405 0.000 1.117 62 R CA 1.256 57.124 56.100 -0.387 0.000 0.981 62 R CB -0.399 29.578 30.300 -0.539 0.000 0.870 62 R HN 0.272 nan 8.270 nan 0.000 0.451 63 A N 1.567 124.159 122.820 -0.380 0.000 1.911 63 A HA 0.133 4.453 4.320 -0.000 0.000 0.212 63 A C 2.183 179.597 177.584 -0.284 0.000 1.189 63 A CA 0.379 52.222 52.037 -0.323 0.000 0.639 63 A CB -0.193 18.557 19.000 -0.417 0.000 0.839 63 A HN 0.215 nan 8.150 nan 0.000 0.449 64 I N -0.553 119.808 120.570 -0.349 0.000 2.163 64 I HA -0.334 3.836 4.170 -0.000 0.000 0.243 64 I C 2.614 178.322 176.117 -0.681 0.000 1.085 64 I CA 1.410 62.413 61.300 -0.494 0.000 1.347 64 I CB -0.331 37.310 38.000 -0.597 0.000 1.044 64 I HN 0.506 nan 8.210 nan 0.000 0.408 65 C N 0.387 119.336 119.300 -0.585 0.000 2.432 65 C HA -0.119 4.341 4.460 -0.000 0.000 0.280 65 C C 3.000 177.906 174.990 -0.140 0.000 1.353 65 C CA 1.568 60.339 59.018 -0.412 0.000 1.766 65 C CB -1.152 26.409 27.740 -0.298 0.000 1.924 65 C HN 0.497 nan 8.230 nan 0.000 0.509 66 T N 0.698 115.168 114.554 -0.141 0.000 2.701 66 T HA -0.067 4.283 4.350 -0.000 0.000 0.263 66 T C 2.149 176.842 174.700 -0.011 0.000 1.040 66 T CA 1.708 63.777 62.100 -0.051 0.000 1.147 66 T CB -0.515 68.326 68.868 -0.045 0.000 0.865 66 T HN 0.667 nan 8.240 nan 0.000 0.426 67 A N 0.855 123.652 122.820 -0.039 0.000 1.908 67 A HA -0.140 4.180 4.320 -0.000 0.000 0.218 67 A C 2.078 179.770 177.584 0.180 0.000 1.181 67 A CA 1.574 53.626 52.037 0.025 0.000 0.627 67 A CB -1.058 17.943 19.000 0.002 0.000 0.818 67 A HN 0.584 nan 8.150 nan 0.000 0.445 68 W N 0.558 121.822 121.300 -0.060 0.000 2.355 68 W HA -0.102 4.558 4.660 -0.000 0.000 0.309 68 W C 2.216 178.718 176.519 -0.029 0.000 1.206 68 W CA 0.972 58.290 57.345 -0.045 0.000 1.284 68 W CB -1.047 28.387 29.460 -0.045 0.000 1.145 68 W HN 0.384 nan 8.180 nan 0.000 0.502 69 N N -0.030 118.798 118.700 0.214 0.000 2.244 69 N HA -0.122 4.618 4.740 -0.000 0.000 0.183 69 N C 1.745 177.306 175.510 0.084 0.000 1.016 69 N CA 1.541 54.662 53.050 0.118 0.000 0.866 69 N CB -0.540 37.994 38.487 0.079 0.000 0.980 69 N HN -0.007 nan 8.380 nan 0.000 0.430 70 V N 2.032 121.996 119.914 0.083 0.000 2.270 70 V HA -0.174 3.946 4.120 -0.000 0.000 0.245 70 V C 2.487 178.641 176.094 0.100 0.000 1.043 70 V CA 1.215 63.564 62.300 0.082 0.000 1.014 70 V CB -0.516 31.343 31.823 0.060 0.000 0.645 70 V HN 0.218 nan 8.190 nan 0.000 0.447 71 L N -0.336 120.942 121.223 0.092 0.000 2.079 71 L HA -0.243 4.097 4.340 -0.000 0.000 0.210 71 L C 2.564 179.466 176.870 0.053 0.000 1.081 71 L CA 1.945 56.831 54.840 0.075 0.000 0.752 71 L CB -0.604 41.473 42.059 0.030 0.000 0.896 71 L HN 0.312 nan 8.230 nan 0.000 0.433 72 K N -0.380 120.045 120.400 0.043 0.000 2.057 72 K HA -0.130 4.189 4.320 -0.000 0.000 0.206 72 K C 1.974 178.597 176.600 0.037 0.000 1.050 72 K CA 1.666 57.968 56.287 0.025 0.000 0.935 72 K CB 0.034 32.547 32.500 0.022 0.000 0.715 72 K HN 0.173 nan 8.250 nan 0.000 0.439 73 T N -0.047 114.536 114.554 0.049 0.000 2.904 73 T HA -0.002 4.348 4.350 -0.000 0.000 0.267 73 T C 1.564 176.298 174.700 0.056 0.000 1.059 73 T CA 1.073 63.199 62.100 0.043 0.000 1.137 73 T CB -0.003 68.885 68.868 0.034 0.000 0.879 73 T HN 0.307 nan 8.240 nan 0.000 0.467 74 A N 0.729 123.597 122.820 0.081 0.000 2.251 74 A HA 0.235 4.555 4.320 -0.000 0.000 0.209 74 A C 0.738 178.373 177.584 0.085 0.000 1.187 74 A CA 0.217 52.311 52.037 0.096 0.000 0.823 74 A CB -0.180 18.906 19.000 0.143 0.000 0.846 74 A HN 0.339 nan 8.150 nan 0.000 0.486 75 D N -1.494 118.949 120.400 0.072 0.000 2.716 75 D HA -0.132 4.507 4.640 -0.000 0.000 0.239 75 D C -0.112 176.259 176.300 0.117 0.000 1.125 75 D CA 0.740 54.785 54.000 0.074 0.000 0.681 75 D CB -1.520 39.316 40.800 0.061 0.000 1.070 75 D HN 0.468 nan 8.370 nan 0.000 0.432 76 L N 0.229 121.509 121.223 0.096 0.000 3.288 76 L HA 0.250 4.590 4.340 -0.000 0.000 0.293 76 L C 2.019 178.837 176.870 -0.086 0.000 1.294 76 L CA -0.503 54.365 54.840 0.047 0.000 1.006 76 L CB 0.205 42.286 42.059 0.037 0.000 1.407 76 L HN 0.072 nan 8.230 nan 0.000 0.592 77 L N 0.526 121.755 121.223 0.011 0.000 2.261 77 L HA -0.210 4.130 4.340 -0.000 0.000 0.216 77 L C 2.772 179.607 176.870 -0.060 0.000 1.114 77 L CA 1.176 55.985 54.840 -0.051 0.000 0.777 77 L CB -0.697 41.334 42.059 -0.046 0.000 0.910 77 L HN 0.656 nan 8.230 nan 0.000 0.440 78 H N -0.682 118.371 119.070 -0.028 0.000 2.521 78 H HA 0.034 4.590 4.556 -0.000 0.000 0.286 78 H C 0.811 176.130 175.328 -0.014 0.000 1.034 78 H CA 0.163 56.196 56.048 -0.025 0.000 1.278 78 H CB -0.986 28.768 29.762 -0.013 0.000 1.386 78 H HN 0.135 nan 8.280 nan 0.000 0.567 79 V N 5.323 124.938 119.914 -0.498 0.000 2.585 79 V HA 0.078 4.197 4.120 -0.000 0.000 0.296 79 V C -1.645 174.362 176.094 -0.144 0.000 1.035 79 V CA -1.133 60.978 62.300 -0.315 0.000 1.084 79 V CB 1.128 32.791 31.823 -0.267 0.000 0.953 79 V HN 0.320 nan 8.190 nan 0.000 0.483 80 P HA 0.199 nan 4.420 nan 0.000 0.271 80 P C -0.866 176.366 177.300 -0.113 0.000 1.216 80 P CA -0.053 62.996 63.100 -0.085 0.000 0.776 80 P CB 0.985 32.641 31.700 -0.073 0.000 0.881 81 V N 4.024 123.893 119.914 -0.074 0.000 2.409 81 V HA 0.221 4.340 4.120 -0.000 0.000 0.291 81 V C 0.248 176.306 176.094 -0.061 0.000 1.020 81 V CA -0.679 61.584 62.300 -0.061 0.000 0.848 81 V CB 1.953 33.811 31.823 0.058 0.000 0.990 81 V HN 0.261 nan 8.190 nan 0.000 0.430 82 V N 5.762 125.604 119.914 -0.120 0.000 2.357 82 V HA 0.429 4.549 4.120 -0.000 0.000 0.284 82 V C -0.018 176.105 176.094 0.048 0.000 1.018 82 V CA -0.869 61.416 62.300 -0.024 0.000 0.841 82 V CB 1.475 33.293 31.823 -0.008 0.000 0.991 82 V HN 0.835 nan 8.190 nan 0.000 0.437 83 K N 2.694 123.099 120.400 0.008 0.000 2.185 83 K HA 0.696 5.015 4.320 -0.000 0.000 0.269 83 K C -0.298 176.237 176.600 -0.108 0.000 0.987 83 K CA -0.336 55.919 56.287 -0.053 0.000 0.865 83 K CB 1.959 34.422 32.500 -0.061 0.000 1.090 83 K HN 0.654 nan 8.250 nan 0.000 0.450 84 T N 1.658 116.068 114.554 -0.241 0.000 2.912 84 T HA 0.188 4.537 4.350 -0.000 0.000 0.299 84 T C 0.531 175.037 174.700 -0.323 0.000 1.052 84 T CA -0.873 61.003 62.100 -0.373 0.000 0.996 84 T CB 0.489 68.791 68.868 -0.943 0.000 1.070 84 T HN 0.800 nan 8.240 nan 0.000 0.465 85 W N 4.978 126.137 121.300 -0.235 0.000 2.392 85 W HA -0.073 4.587 4.660 -0.001 0.000 0.279 85 W C 1.159 177.514 176.519 -0.272 0.000 1.225 85 W CA 0.450 57.655 57.345 -0.235 0.000 1.233 85 W CB -0.668 28.755 29.460 -0.060 0.000 1.122 85 W HN 0.688 nan 8.180 nan 0.000 0.561 86 R N 0.929 120.795 120.500 -1.056 0.000 2.193 86 R HA -0.037 4.303 4.340 -0.000 0.000 0.229 86 R C 2.097 178.108 176.300 -0.481 0.000 1.110 86 R CA 1.188 56.721 56.100 -0.946 0.000 0.988 86 R CB -0.403 29.275 30.300 -1.037 0.000 0.871 86 R HN 0.296 nan 8.270 nan 0.000 0.458 87 L N 0.819 121.779 121.223 -0.439 0.000 2.611 87 L HA 0.074 4.414 4.340 -0.000 0.000 0.229 87 L C -0.044 176.778 176.870 -0.080 0.000 1.137 87 L CA -0.406 54.303 54.840 -0.219 0.000 0.901 87 L CB -0.198 41.737 42.059 -0.207 0.000 1.098 87 L HN 0.042 nan 8.230 nan 0.000 0.456 88 N N 1.122 119.698 118.700 -0.206 0.000 2.381 88 N HA -0.042 4.698 4.740 -0.000 0.000 0.241 88 N C 0.307 175.664 175.510 -0.255 0.000 1.279 88 N CA 0.090 52.922 53.050 -0.363 0.000 0.896 88 N CB 0.336 38.292 38.487 -0.886 0.000 1.118 88 N HN 0.020 nan 8.380 nan 0.000 0.438 89 E N 0.746 120.592 120.200 -0.591 0.000 2.459 89 E HA -0.107 4.243 4.350 -0.000 0.000 0.264 89 E C -0.099 176.579 176.600 0.129 0.000 1.055 89 E CA -0.056 56.185 56.400 -0.265 0.000 0.957 89 E CB 0.459 29.932 29.700 -0.380 0.000 0.952 89 E HN 0.308 nan 8.360 nan 0.000 0.448 90 R N 3.150 123.742 120.500 0.152 0.000 2.538 90 R HA -0.078 4.261 4.340 -0.000 0.000 0.282 90 R C -0.126 176.318 176.300 0.241 0.000 1.009 90 R CA -0.093 56.127 56.100 0.199 0.000 1.063 90 R CB 0.181 30.545 30.300 0.106 0.000 0.945 90 R HN 0.628 nan 8.270 nan 0.000 0.414 91 H N 4.385 123.505 119.070 0.084 0.000 2.803 91 H HA 0.030 4.585 4.556 -0.001 0.000 0.330 91 H C -0.011 175.255 175.328 -0.104 0.000 1.057 91 H CA 0.081 56.043 56.048 -0.142 0.000 1.458 91 H CB 0.855 30.253 29.762 -0.608 0.000 1.470 91 H HN 0.701 nan 8.280 nan 0.000 0.560 92 C N 4.823 123.939 119.300 -0.307 0.000 2.693 92 C HA 0.233 4.692 4.460 -0.000 0.000 0.286 92 C C 1.631 176.469 174.990 -0.254 0.000 1.277 92 C CA 0.356 59.252 59.018 -0.203 0.000 1.705 92 C CB -1.458 26.229 27.740 -0.089 0.000 1.879 92 C HN 1.100 nan 8.230 nan 0.000 0.607 93 G N 2.023 110.757 108.800 -0.111 0.000 2.574 93 G HA2 -0.347 3.612 3.960 -0.000 0.000 0.286 93 G HA3 -0.347 3.612 3.960 -0.000 0.000 0.286 93 G C 1.125 175.993 174.900 -0.052 0.000 1.212 93 G CA 0.674 45.772 45.100 -0.003 0.000 0.979 93 G HN 0.896 nan 8.290 nan 0.000 0.557 94 S N 0.153 115.787 115.700 -0.111 0.000 2.607 94 S HA 0.251 4.721 4.470 -0.000 0.000 0.224 94 S C 2.291 176.845 174.600 -0.076 0.000 0.969 94 S CA 1.339 59.505 58.200 -0.057 0.000 0.927 94 S CB -0.074 63.099 63.200 -0.045 0.000 0.772 94 S HN 0.703 nan 8.310 nan 0.000 0.533 95 L N 0.376 121.475 121.223 -0.207 0.000 2.395 95 L HA 0.077 4.417 4.340 -0.000 0.000 0.218 95 L C 1.152 178.000 176.870 -0.038 0.000 1.130 95 L CA 0.377 55.078 54.840 -0.232 0.000 0.826 95 L CB -0.627 41.034 42.059 -0.664 0.000 0.941 95 L HN 0.355 nan 8.230 nan 0.000 0.451 96 Q N 0.585 120.381 119.800 -0.006 0.000 2.263 96 Q HA 0.110 4.449 4.340 -0.000 0.000 0.289 96 Q C 1.199 177.322 176.000 0.205 0.000 1.061 96 Q CA 0.871 56.752 55.803 0.131 0.000 0.927 96 Q CB 0.424 29.185 28.738 0.039 0.000 1.154 96 Q HN 0.432 nan 8.270 nan 0.000 0.378 97 G N 2.195 111.170 108.800 0.292 0.000 2.241 97 G HA2 -0.267 3.692 3.960 -0.000 0.000 0.244 97 G HA3 -0.267 3.692 3.960 -0.000 0.000 0.244 97 G C 0.085 174.954 174.900 -0.050 0.000 0.998 97 G CA -0.277 44.889 45.100 0.109 0.000 0.621 97 G HN 0.473 nan 8.290 nan 0.000 0.519 98 L N 0.740 122.016 121.223 0.087 0.000 2.399 98 L HA 0.465 4.805 4.340 -0.000 0.000 0.266 98 L C 0.806 177.748 176.870 0.120 0.000 1.114 98 L CA -1.053 53.848 54.840 0.101 0.000 0.804 98 L CB 0.793 42.951 42.059 0.166 0.000 1.146 98 L HN 0.194 nan 8.230 nan 0.000 0.451 99 N N 1.045 119.777 118.700 0.054 0.000 2.508 99 N HA 0.029 4.768 4.740 -0.000 0.000 0.264 99 N C 0.556 176.145 175.510 0.132 0.000 1.216 99 N CA 0.173 53.233 53.050 0.017 0.000 0.943 99 N CB 0.930 39.406 38.487 -0.018 0.000 1.113 99 N HN 0.426 nan 8.380 nan 0.000 0.447 100 K N 0.499 120.913 120.400 0.024 0.000 2.362 100 K HA -0.070 4.250 4.320 -0.000 0.000 0.200 100 K C 1.446 178.127 176.600 0.135 0.000 1.046 100 K CA 1.141 57.478 56.287 0.084 0.000 0.952 100 K CB 0.041 32.452 32.500 -0.147 0.000 0.753 100 K HN 0.679 nan 8.250 nan 0.000 0.466 101 S N 0.601 116.346 115.700 0.075 0.000 2.421 101 S HA -0.029 4.441 4.470 -0.000 0.000 0.224 101 S C 1.763 176.410 174.600 0.079 0.000 1.035 101 S CA 0.265 58.504 58.200 0.064 0.000 0.953 101 S CB 0.002 63.217 63.200 0.025 0.000 0.810 101 S HN 0.237 nan 8.310 nan 0.000 0.497 102 E N 1.461 121.710 120.200 0.082 0.000 2.085 102 E HA -0.134 4.216 4.350 -0.000 0.000 0.194 102 E C 2.358 179.024 176.600 0.109 0.000 0.994 102 E CA 1.774 58.216 56.400 0.071 0.000 0.801 102 E CB -0.446 29.291 29.700 0.062 0.000 0.743 102 E HN 0.889 nan 8.360 nan 0.000 0.453 103 T N -0.686 114.000 114.554 0.220 0.000 2.821 103 T HA -0.047 4.302 4.350 -0.000 0.000 0.267 103 T C 2.126 177.001 174.700 0.293 0.000 1.046 103 T CA 0.965 63.273 62.100 0.348 0.000 1.139 103 T CB -0.269 68.875 68.868 0.460 0.000 0.871 103 T HN 0.158 nan 8.240 nan 0.000 0.454 104 A N 2.132 125.073 122.820 0.202 0.000 1.908 104 A HA -0.110 4.210 4.320 -0.000 0.000 0.218 104 A C 2.395 180.022 177.584 0.073 0.000 1.181 104 A CA 2.043 54.154 52.037 0.124 0.000 0.627 104 A CB -0.761 18.292 19.000 0.089 0.000 0.818 104 A HN 0.612 nan 8.150 nan 0.000 0.445 105 K N -0.645 119.783 120.400 0.047 0.000 1.984 105 K HA -0.137 4.183 4.320 -0.000 0.000 0.209 105 K C 1.522 178.092 176.600 -0.049 0.000 1.046 105 K CA 1.423 57.710 56.287 -0.001 0.000 0.934 105 K CB -0.094 32.401 32.500 -0.010 0.000 0.717 105 K HN 0.173 nan 8.250 nan 0.000 0.438 106 K N -0.374 119.952 120.400 -0.123 0.000 2.418 106 K HA -0.056 4.263 4.320 -0.000 0.000 0.195 106 K C 1.088 177.408 176.600 -0.467 0.000 1.035 106 K CA 0.987 57.073 56.287 -0.335 0.000 1.003 106 K CB 0.181 32.373 32.500 -0.513 0.000 0.793 106 K HN 0.332 nan 8.250 nan 0.000 0.494 107 Y N -0.700 119.642 120.300 0.070 0.000 2.425 107 Y HA 0.307 4.857 4.550 -0.000 0.000 0.261 107 Y C 0.806 176.679 175.900 -0.045 0.000 1.084 107 Y CA -0.027 58.106 58.100 0.056 0.000 1.248 107 Y CB 0.951 39.511 38.460 0.167 0.000 1.270 107 Y HN 0.097 nan 8.280 nan 0.000 0.524 108 G N 1.142 109.995 108.800 0.088 0.000 2.712 108 G HA2 -0.211 3.748 3.960 -0.000 0.000 0.686 108 G HA3 -0.211 3.748 3.960 -0.000 0.000 0.686 108 G C 0.254 175.148 174.900 -0.010 0.000 1.181 108 G CA -0.050 45.058 45.100 0.015 0.000 0.762 108 G HN 0.239 nan 8.290 nan 0.000 0.641 109 E N 0.012 120.205 120.200 -0.011 0.000 2.072 109 E HA -0.112 4.238 4.350 -0.000 0.000 0.191 109 E C 2.062 178.631 176.600 -0.052 0.000 0.985 109 E CA 1.389 57.785 56.400 -0.006 0.000 0.801 109 E CB 0.007 29.709 29.700 0.004 0.000 0.750 109 E HN 0.524 nan 8.360 nan 0.000 0.452 110 E N 0.389 120.543 120.200 -0.077 0.000 2.150 110 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 110 E C 1.952 178.426 176.600 -0.210 0.000 0.985 110 E CA 0.799 57.136 56.400 -0.106 0.000 0.814 110 E CB -0.140 29.510 29.700 -0.083 0.000 0.752 110 E HN 0.239 nan 8.360 nan 0.000 0.466 111 Q N 0.759 120.374 119.800 -0.309 0.000 2.167 111 Q HA -0.069 4.271 4.340 -0.000 0.000 0.202 111 Q C 2.042 177.456 176.000 -0.977 0.000 0.970 111 Q CA 0.945 56.363 55.803 -0.641 0.000 0.855 111 Q CB -0.137 28.213 28.738 -0.647 0.000 0.911 111 Q HN 0.082 nan 8.270 nan 0.000 0.438 112 V N 0.631 120.234 119.914 -0.518 0.000 2.307 112 V HA -0.226 3.893 4.120 -0.000 0.000 0.245 112 V C 2.117 178.192 176.094 -0.031 0.000 1.045 112 V CA 2.046 64.237 62.300 -0.181 0.000 1.024 112 V CB -0.476 31.413 31.823 0.110 0.000 0.651 112 V HN 0.352 nan 8.190 nan 0.000 0.449 113 K N -0.177 120.193 120.400 -0.050 0.000 2.103 113 K HA -0.136 4.183 4.320 -0.000 0.000 0.207 113 K C 2.049 178.648 176.600 -0.002 0.000 1.048 113 K CA 1.594 57.886 56.287 0.009 0.000 0.930 113 K CB -0.330 32.166 32.500 -0.007 0.000 0.716 113 K HN 0.405 nan 8.250 nan 0.000 0.444 114 I N -0.200 120.307 120.570 -0.106 0.000 2.179 114 I HA -0.278 3.891 4.170 -0.000 0.000 0.242 114 I C 2.003 178.155 176.117 0.058 0.000 1.088 114 I CA 1.080 62.335 61.300 -0.076 0.000 1.357 114 I CB -0.313 37.572 38.000 -0.191 0.000 1.051 114 I HN 0.312 nan 8.210 nan 0.000 0.409 115 W N 1.364 122.657 121.300 -0.011 0.000 2.392 115 W HA -0.095 4.564 4.660 -0.000 0.000 0.279 115 W C 2.667 179.191 176.519 0.008 0.000 1.225 115 W CA 0.838 58.162 57.345 -0.036 0.000 1.233 115 W CB -0.831 28.564 29.460 -0.109 0.000 1.122 115 W HN 0.191 nan 8.180 nan 0.000 0.561 116 R N -0.712 119.944 120.500 0.260 0.000 2.105 116 R HA 0.067 4.407 4.340 -0.000 0.000 0.214 116 R C 2.206 178.597 176.300 0.152 0.000 1.091 116 R CA 0.435 56.664 56.100 0.216 0.000 1.007 116 R CB -0.196 30.245 30.300 0.235 0.000 0.912 116 R HN -0.114 nan 8.270 nan 0.000 0.450 117 R N 0.907 121.482 120.500 0.126 0.000 2.223 117 R HA 0.116 4.455 4.340 -0.000 0.000 0.198 117 R C 1.046 177.414 176.300 0.113 0.000 0.984 117 R CA 0.329 56.491 56.100 0.104 0.000 1.018 117 R CB 0.239 30.586 30.300 0.077 0.000 0.945 117 R HN 0.169 nan 8.270 nan 0.000 0.479 118 S N -0.719 115.052 115.700 0.119 0.000 2.608 118 S HA 0.014 4.484 4.470 -0.000 0.000 0.261 118 S C 0.842 175.543 174.600 0.168 0.000 1.314 118 S CA -0.430 57.851 58.200 0.134 0.000 0.992 118 S CB 0.724 63.996 63.200 0.120 0.000 0.935 118 S HN 0.262 nan 8.310 nan 0.000 0.564 119 Y N 0.905 121.238 120.300 0.054 0.000 2.441 119 Y HA 0.137 4.687 4.550 -0.001 0.000 0.288 119 Y C 1.150 177.080 175.900 0.051 0.000 1.118 119 Y CA 1.379 59.508 58.100 0.049 0.000 1.215 119 Y CB 0.181 38.664 38.460 0.038 0.000 1.118 119 Y HN 0.849 nan 8.280 nan 0.000 0.547 120 D N -1.060 119.394 120.400 0.090 0.000 2.540 120 D HA 0.164 4.804 4.640 -0.000 0.000 0.229 120 D C -0.455 175.871 176.300 0.042 0.000 1.250 120 D CA 0.182 54.197 54.000 0.025 0.000 0.817 120 D CB -0.745 40.130 40.800 0.125 0.000 1.060 120 D HN 0.236 nan 8.370 nan 0.000 0.508 121 I N 2.501 123.115 120.570 0.073 0.000 2.337 121 I HA 0.302 4.472 4.170 -0.000 0.000 0.285 121 I C -2.343 173.848 176.117 0.125 0.000 1.041 121 I CA -1.976 59.391 61.300 0.112 0.000 1.199 121 I CB 1.518 39.610 38.000 0.154 0.000 1.370 121 I HN -0.206 nan 8.210 nan 0.000 0.470 122 P HA 0.359 nan 4.420 nan 0.000 0.278 122 P C -2.666 174.443 177.300 -0.319 0.000 1.258 122 P CA -1.693 61.351 63.100 -0.093 0.000 0.811 122 P CB 0.307 31.942 31.700 -0.107 0.000 1.063 123 P HA 0.316 nan 4.420 nan 0.000 0.277 123 P C -2.565 174.209 177.300 -0.877 0.000 1.276 123 P CA -1.965 60.301 63.100 -1.389 0.000 0.788 123 P CB -1.434 29.590 31.700 -1.127 0.000 1.114 124 P HA 0.130 nan 4.420 nan 0.000 0.268 124 P C -0.197 176.919 177.300 -0.307 0.000 1.205 124 P CA 0.251 63.050 63.100 -0.502 0.000 0.771 124 P CB 0.180 31.600 31.700 -0.466 0.000 0.858 125 K N 2.220 122.502 120.400 -0.197 0.000 2.355 125 K HA 0.163 4.483 4.320 -0.000 0.000 0.270 125 K C 0.323 176.880 176.600 -0.072 0.000 1.003 125 K CA -0.307 55.909 56.287 -0.117 0.000 0.957 125 K CB 0.103 32.505 32.500 -0.162 0.000 0.939 125 K HN 0.394 nan 8.250 nan 0.000 0.482 126 L N 2.260 123.504 121.223 0.036 0.000 2.453 126 L HA 0.086 4.426 4.340 -0.000 0.000 0.261 126 L C 0.626 177.485 176.870 -0.018 0.000 1.179 126 L CA -0.376 54.511 54.840 0.078 0.000 0.813 126 L CB 0.346 42.533 42.059 0.213 0.000 1.110 126 L HN 0.772 nan 8.230 nan 0.000 0.466 127 D N 0.042 120.399 120.400 -0.070 0.000 2.384 127 D HA 0.141 4.780 4.640 -0.000 0.000 0.250 127 D C 0.346 176.540 176.300 -0.176 0.000 1.029 127 D CA -0.797 53.060 54.000 -0.237 0.000 0.990 127 D CB 1.344 42.018 40.800 -0.209 0.000 1.175 127 D HN 0.314 nan 8.370 nan 0.000 0.532 128 K N -0.708 119.483 120.400 -0.348 0.000 2.211 128 K HA -0.173 4.147 4.320 -0.000 0.000 0.204 128 K C 1.153 177.719 176.600 -0.057 0.000 1.047 128 K CA 1.273 57.245 56.287 -0.524 0.000 0.935 128 K CB 0.136 32.307 32.500 -0.549 0.000 0.728 128 K HN 0.299 nan 8.250 nan 0.000 0.452 129 E N 0.896 121.098 120.200 0.003 0.000 2.358 129 E HA -0.053 4.297 4.350 -0.000 0.000 0.195 129 E C -0.024 176.666 176.600 0.149 0.000 1.010 129 E CA 0.388 56.846 56.400 0.097 0.000 0.856 129 E CB -0.030 29.680 29.700 0.017 0.000 0.795 129 E HN 0.217 nan 8.360 nan 0.000 0.504 130 D N 0.054 120.558 120.400 0.173 0.000 2.389 130 D HA -0.008 4.631 4.640 -0.000 0.000 0.247 130 D C 0.426 176.907 176.300 0.301 0.000 1.128 130 D CA -0.039 54.074 54.000 0.188 0.000 0.884 130 D CB 0.752 41.654 40.800 0.170 0.000 1.194 130 D HN -0.084 nan 8.370 nan 0.000 0.441 131 N N 2.483 121.294 118.700 0.184 0.000 2.364 131 N HA -0.108 4.632 4.740 -0.000 0.000 0.183 131 N C 1.299 176.967 175.510 0.263 0.000 1.022 131 N CA 0.854 54.004 53.050 0.166 0.000 0.883 131 N CB 0.035 38.569 38.487 0.079 0.000 0.965 131 N HN 0.412 nan 8.380 nan 0.000 0.438 132 R N -1.188 119.467 120.500 0.259 0.000 2.275 132 R HA 0.021 4.361 4.340 -0.000 0.000 0.199 132 R C -0.062 176.410 176.300 0.286 0.000 0.989 132 R CA -0.287 55.959 56.100 0.243 0.000 1.016 132 R CB -0.047 30.375 30.300 0.203 0.000 0.918 132 R HN 0.241 nan 8.270 nan 0.000 0.473 133 W N 3.359 124.736 121.300 0.128 0.000 2.347 133 W HA 0.050 4.710 4.660 -0.000 0.000 0.333 133 W C -1.989 174.475 176.519 -0.092 0.000 1.383 133 W CA -2.212 55.107 57.345 -0.043 0.000 1.283 133 W CB 0.678 30.093 29.460 -0.075 0.000 1.253 133 W HN -0.091 nan 8.180 nan 0.000 0.563 134 P HA -0.136 nan 4.420 nan 0.000 0.219 134 P C 1.687 178.452 177.300 -0.891 0.000 1.146 134 P CA 2.489 65.209 63.100 -0.632 0.000 0.808 134 P CB -0.053 31.145 31.700 -0.836 0.000 0.779 135 G N -0.851 106.726 108.800 -2.038 0.000 2.479 135 G HA2 -0.241 3.718 3.960 -0.000 0.000 0.220 135 G HA3 -0.241 3.718 3.960 -0.000 0.000 0.220 135 G C 1.254 175.596 174.900 -0.929 0.000 1.115 135 G CA 0.667 44.588 45.100 -1.965 0.000 0.757 135 G HN 0.367 nan 8.290 nan 0.000 0.560 136 H N -0.506 118.326 119.070 -0.396 0.000 2.551 136 H HA 0.075 4.631 4.556 -0.001 0.000 0.266 136 H C 0.523 175.816 175.328 -0.059 0.000 0.964 136 H CA 0.101 56.105 56.048 -0.074 0.000 1.180 136 H CB 0.204 30.011 29.762 0.075 0.000 1.408 136 H HN 0.222 nan 8.280 nan 0.000 0.563 137 N N 1.694 120.406 118.700 0.020 0.000 2.419 137 N HA -0.011 4.729 4.740 -0.000 0.000 0.264 137 N C 1.503 177.001 175.510 -0.020 0.000 1.031 137 N CA -0.053 53.026 53.050 0.048 0.000 0.951 137 N CB 1.659 40.236 38.487 0.149 0.000 1.101 137 N HN -0.016 nan 8.380 nan 0.000 0.488 138 V N 2.392 122.273 119.914 -0.054 0.000 2.720 138 V HA -0.145 3.975 4.120 -0.000 0.000 0.256 138 V C 1.928 177.922 176.094 -0.166 0.000 1.082 138 V CA 1.188 63.438 62.300 -0.085 0.000 1.101 138 V CB -0.792 30.994 31.823 -0.062 0.000 0.693 138 V HN 0.407 nan 8.190 nan 0.000 0.479 139 V N 0.132 119.875 119.914 -0.285 0.000 2.317 139 V HA -0.280 3.840 4.120 -0.000 0.000 0.251 139 V C 2.099 177.833 176.094 -0.600 0.000 1.065 139 V CA 2.456 64.444 62.300 -0.521 0.000 1.049 139 V CB -1.040 30.284 31.823 -0.831 0.000 0.651 139 V HN 0.718 nan 8.190 nan 0.000 0.450 140 Y N 0.462 120.680 120.300 -0.136 0.000 2.683 140 Y HA 0.187 4.737 4.550 -0.000 0.000 0.297 140 Y C 1.904 177.685 175.900 -0.199 0.000 1.147 140 Y CA -0.349 57.635 58.100 -0.194 0.000 1.274 140 Y CB -0.734 37.572 38.460 -0.257 0.000 1.143 140 Y HN 0.354 nan 8.280 nan 0.000 0.527 141 K N -0.584 119.771 120.400 -0.075 0.000 2.211 141 K HA -0.115 4.205 4.320 -0.000 0.000 0.203 141 K C 0.726 177.292 176.600 -0.055 0.000 1.050 141 K CA 1.558 57.804 56.287 -0.067 0.000 0.945 141 K CB -0.007 32.458 32.500 -0.059 0.000 0.732 141 K HN 0.146 nan 8.250 nan 0.000 0.451 142 N N 1.030 119.702 118.700 -0.046 0.000 2.422 142 N HA 0.030 4.770 4.740 -0.000 0.000 0.181 142 N C -0.285 175.206 175.510 -0.032 0.000 1.080 142 N CA 0.226 53.261 53.050 -0.025 0.000 0.893 142 N CB 0.401 38.887 38.487 -0.002 0.000 0.973 142 N HN -0.016 nan 8.380 nan 0.000 0.456 143 V N 3.413 123.278 119.914 -0.083 0.000 2.461 143 V HA 0.203 4.323 4.120 -0.000 0.000 0.275 143 V C -2.043 173.943 176.094 -0.179 0.000 1.047 143 V CA -1.574 60.620 62.300 -0.176 0.000 0.955 143 V CB 1.025 32.596 31.823 -0.419 0.000 0.988 143 V HN -0.037 nan 8.190 nan 0.000 0.471 144 P HA 0.098 nan 4.420 nan 0.000 0.264 144 P C 0.631 177.830 177.300 -0.169 0.000 1.193 144 P CA -0.151 62.885 63.100 -0.106 0.000 0.763 144 P CB 0.491 32.161 31.700 -0.050 0.000 0.810 145 K N 2.489 122.812 120.400 -0.129 0.000 2.147 145 K HA -0.128 4.191 4.320 -0.000 0.000 0.205 145 K C 1.003 177.540 176.600 -0.105 0.000 1.049 145 K CA 1.520 57.710 56.287 -0.161 0.000 0.936 145 K CB -0.535 31.949 32.500 -0.026 0.000 0.722 145 K HN 0.603 nan 8.250 nan 0.000 0.446 146 D N 0.244 120.617 120.400 -0.045 0.000 2.363 146 D HA -0.044 4.596 4.640 -0.000 0.000 0.220 146 D C 1.365 177.619 176.300 -0.076 0.000 0.994 146 D CA 0.549 54.540 54.000 -0.016 0.000 0.890 146 D CB -0.121 40.694 40.800 0.024 0.000 0.906 146 D HN 0.052 nan 8.370 nan 0.000 0.530 147 A N 0.166 122.893 122.820 -0.156 0.000 2.169 147 A HA 0.205 4.525 4.320 -0.000 0.000 0.212 147 A C 1.118 178.503 177.584 -0.332 0.000 1.153 147 A CA -0.071 51.856 52.037 -0.182 0.000 0.756 147 A CB -0.282 18.591 19.000 -0.212 0.000 0.813 147 A HN 0.220 nan 8.150 nan 0.000 0.471 148 L N 1.466 122.427 121.223 -0.438 0.000 2.334 148 L HA 0.365 4.704 4.340 -0.000 0.000 0.277 148 L C -2.214 174.296 176.870 -0.601 0.000 1.075 148 L CA -2.116 52.362 54.840 -0.604 0.000 0.804 148 L CB 1.197 42.793 42.059 -0.773 0.000 1.174 148 L HN 0.084 nan 8.230 nan 0.000 0.438 149 P HA 0.211 nan 4.420 nan 0.000 0.286 149 P C -0.170 176.620 177.300 -0.849 0.000 1.261 149 P CA -0.382 62.314 63.100 -0.672 0.000 0.821 149 P CB 0.925 32.224 31.700 -0.668 0.000 1.013 150 F N -0.189 119.548 119.950 -0.354 0.000 2.569 150 F HA 0.160 4.686 4.527 -0.000 0.000 0.295 150 F C 1.600 177.203 175.800 -0.330 0.000 1.115 150 F CA 0.831 58.653 58.000 -0.298 0.000 1.450 150 F CB 0.262 39.130 39.000 -0.220 0.000 1.107 150 F HN 0.296 nan 8.300 nan 0.000 0.563 151 T N -0.999 113.455 114.554 -0.166 0.000 2.733 151 T HA 0.390 4.740 4.350 -0.000 0.000 0.312 151 T C -1.877 172.755 174.700 -0.113 0.000 1.590 151 T CA -0.637 61.417 62.100 -0.076 0.000 1.005 151 T CB 1.522 70.337 68.868 -0.090 0.000 1.528 151 T HN 0.007 nan 8.240 nan 0.000 0.496 152 E N 0.595 120.757 120.200 -0.062 0.000 2.321 152 E HA 0.498 4.847 4.350 -0.000 0.000 0.278 152 E C -0.774 175.792 176.600 -0.057 0.000 0.902 152 E CA -0.915 55.453 56.400 -0.054 0.000 0.758 152 E CB 1.694 31.388 29.700 -0.010 0.000 1.213 152 E HN 0.924 nan 8.360 nan 0.000 0.426 153 C N 0.750 120.008 119.300 -0.071 0.000 2.328 153 C HA 0.461 4.921 4.460 -0.000 0.000 0.378 153 C C 1.714 176.620 174.990 -0.140 0.000 1.249 153 C CA -0.800 58.165 59.018 -0.088 0.000 2.204 153 C CB 0.071 27.754 27.740 -0.096 0.000 2.218 153 C HN 0.917 nan 8.230 nan 0.000 0.564 154 L N 1.271 122.368 121.223 -0.209 0.000 2.131 154 L HA -0.056 4.283 4.340 -0.000 0.000 0.210 154 L C 2.606 179.200 176.870 -0.459 0.000 1.092 154 L CA 1.946 56.626 54.840 -0.267 0.000 0.759 154 L CB -1.205 40.724 42.059 -0.216 0.000 0.903 154 L HN 0.956 nan 8.230 nan 0.000 0.435 155 K N -0.637 119.305 120.400 -0.762 0.000 2.032 155 K HA -0.214 4.106 4.320 -0.000 0.000 0.209 155 K C 1.752 178.241 176.600 -0.185 0.000 1.048 155 K CA 1.878 57.824 56.287 -0.567 0.000 0.927 155 K CB -0.145 32.115 32.500 -0.400 0.000 0.712 155 K HN 0.373 nan 8.250 nan 0.000 0.441 156 D N -0.097 120.223 120.400 -0.134 0.000 2.104 156 D HA -0.148 4.492 4.640 -0.000 0.000 0.194 156 D C 1.868 178.162 176.300 -0.010 0.000 0.994 156 D CA 1.707 55.681 54.000 -0.044 0.000 0.830 156 D CB -0.554 40.226 40.800 -0.034 0.000 0.959 156 D HN 0.296 nan 8.370 nan 0.000 0.452 157 T N 0.863 115.405 114.554 -0.020 0.000 2.746 157 T HA -0.097 4.253 4.350 -0.000 0.000 0.267 157 T C 2.306 177.003 174.700 -0.005 0.000 1.039 157 T CA 0.770 62.880 62.100 0.018 0.000 1.142 157 T CB -0.394 68.488 68.868 0.025 0.000 0.866 157 T HN -0.028 nan 8.240 nan 0.000 0.444 158 V N 1.634 121.534 119.914 -0.023 0.000 2.287 158 V HA -0.206 3.913 4.120 -0.000 0.000 0.248 158 V C 2.421 178.513 176.094 -0.003 0.000 1.053 158 V CA 1.800 64.098 62.300 -0.003 0.000 1.027 158 V CB -0.578 31.278 31.823 0.055 0.000 0.646 158 V HN 0.573 nan 8.190 nan 0.000 0.447 159 E N -0.216 119.992 120.200 0.014 0.000 2.274 159 E HA -0.181 4.168 4.350 -0.000 0.000 0.194 159 E C 2.319 178.936 176.600 0.029 0.000 0.996 159 E CA 0.878 57.299 56.400 0.034 0.000 0.840 159 E CB -0.072 29.657 29.700 0.049 0.000 0.772 159 E HN 0.706 nan 8.360 nan 0.000 0.491 160 R N -0.028 120.480 120.500 0.014 0.000 2.189 160 R HA 0.053 4.393 4.340 -0.000 0.000 0.203 160 R C 1.926 178.157 176.300 -0.114 0.000 1.012 160 R CA 0.426 56.512 56.100 -0.024 0.000 1.015 160 R CB -0.258 30.061 30.300 0.032 0.000 0.938 160 R HN -0.079 nan 8.270 nan 0.000 0.472 161 V N 1.893 121.757 119.914 -0.084 0.000 2.358 161 V HA -0.156 3.963 4.120 -0.000 0.000 0.246 161 V C 2.410 178.474 176.094 -0.051 0.000 1.047 161 V CA 1.482 63.729 62.300 -0.088 0.000 1.035 161 V CB -0.386 31.390 31.823 -0.079 0.000 0.658 161 V HN 0.288 nan 8.190 nan 0.000 0.452 162 L N -0.186 120.985 121.223 -0.085 0.000 2.131 162 L HA -0.120 4.220 4.340 -0.000 0.000 0.210 162 L C -0.088 176.730 176.870 -0.087 0.000 1.092 162 L CA 1.586 56.314 54.840 -0.187 0.000 0.759 162 L CB -1.705 40.229 42.059 -0.207 0.000 0.903 162 L HN 0.387 nan 8.230 nan 0.000 0.435 163 P HA -0.190 nan 4.420 nan 0.000 0.218 163 P C 1.454 178.822 177.300 0.113 0.000 1.149 163 P CA 1.296 64.477 63.100 0.134 0.000 0.817 163 P CB 0.003 31.770 31.700 0.111 0.000 0.785 164 F N -1.086 118.828 119.950 -0.061 0.000 2.293 164 F HA -0.038 4.488 4.527 -0.001 0.000 0.297 164 F C 2.232 177.972 175.800 -0.100 0.000 1.089 164 F CA 0.825 58.792 58.000 -0.053 0.000 1.377 164 F CB -0.572 38.328 39.000 -0.167 0.000 1.051 164 F HN -0.039 nan 8.300 nan 0.000 0.511 165 W N 0.227 121.387 121.300 -0.234 0.000 2.333 165 W HA -0.311 4.348 4.660 -0.000 0.000 0.316 165 W C 1.595 177.895 176.519 -0.364 0.000 1.215 165 W CA 1.775 58.883 57.345 -0.395 0.000 1.278 165 W CB -0.910 28.211 29.460 -0.565 0.000 1.154 165 W HN 0.048 nan 8.180 nan 0.000 0.486 166 F N 1.494 121.286 119.950 -0.263 0.000 2.259 166 F HA -0.126 4.401 4.527 -0.001 0.000 0.298 166 F C 2.170 177.717 175.800 -0.423 0.000 1.088 166 F CA 1.577 59.363 58.000 -0.355 0.000 1.358 166 F CB -1.086 37.826 39.000 -0.147 0.000 1.040 166 F HN -0.165 nan 8.300 nan 0.000 0.505 167 D N -2.342 117.893 120.400 -0.275 0.000 2.277 167 D HA -0.023 4.617 4.640 -0.000 0.000 0.209 167 D C 2.009 177.773 176.300 -0.893 0.000 0.970 167 D CA 1.109 54.790 54.000 -0.532 0.000 0.874 167 D CB 0.010 40.486 40.800 -0.540 0.000 0.982 167 D HN 0.314 nan 8.370 nan 0.000 0.504 168 H N -0.890 117.785 119.070 -0.658 0.000 2.067 168 H HA 0.268 4.824 4.556 -0.001 0.000 0.220 168 H C 2.242 177.128 175.328 -0.737 0.000 0.883 168 H CA -0.066 55.527 56.048 -0.758 0.000 1.042 168 H CB 0.732 29.709 29.762 -1.307 0.000 1.305 168 H HN -0.035 nan 8.280 nan 0.000 0.430 169 I N 1.444 121.502 120.570 -0.853 0.000 2.133 169 I HA -0.169 4.001 4.170 -0.000 0.000 0.238 169 I C 2.818 178.546 176.117 -0.649 0.000 1.074 169 I CA 1.243 62.124 61.300 -0.697 0.000 1.342 169 I CB -0.368 37.322 38.000 -0.516 0.000 1.053 169 I HN 0.122 nan 8.210 nan 0.000 0.404 170 A N 1.279 123.472 122.820 -1.046 0.000 1.902 170 A HA -0.101 4.219 4.320 -0.000 0.000 0.217 170 A C 0.039 177.300 177.584 -0.539 0.000 1.181 170 A CA 1.686 53.106 52.037 -1.028 0.000 0.623 170 A CB -1.923 16.294 19.000 -1.305 0.000 0.818 170 A HN 0.278 nan 8.150 nan 0.000 0.443 171 P HA -0.113 nan 4.420 nan 0.000 0.216 171 P C 0.474 177.641 177.300 -0.221 0.000 1.150 171 P CA 1.414 64.344 63.100 -0.283 0.000 0.837 171 P CB -0.077 31.468 31.700 -0.259 0.000 0.786 172 D N -0.680 119.606 120.400 -0.190 0.000 2.104 172 D HA -0.134 4.506 4.640 -0.000 0.000 0.194 172 D C 1.967 178.181 176.300 -0.144 0.000 0.994 172 D CA 1.033 54.977 54.000 -0.093 0.000 0.830 172 D CB -0.785 40.039 40.800 0.040 0.000 0.959 172 D HN 0.163 nan 8.370 nan 0.000 0.452 173 I N 0.462 120.894 120.570 -0.230 0.000 2.163 173 I HA -0.255 3.915 4.170 -0.000 0.000 0.243 173 I C 2.271 178.014 176.117 -0.625 0.000 1.085 173 I CA 0.806 61.904 61.300 -0.337 0.000 1.347 173 I CB -0.212 37.591 38.000 -0.328 0.000 1.044 173 I HN -0.002 nan 8.210 nan 0.000 0.408 174 L N 0.464 121.378 121.223 -0.514 0.000 2.362 174 L HA -0.112 4.228 4.340 -0.000 0.000 0.219 174 L C 2.270 179.017 176.870 -0.206 0.000 1.134 174 L CA 0.649 55.230 54.840 -0.432 0.000 0.807 174 L CB -0.521 41.395 42.059 -0.238 0.000 0.927 174 L HN 0.229 nan 8.230 nan 0.000 0.447 175 A N -0.815 121.911 122.820 -0.157 0.000 2.302 175 A HA 0.006 4.326 4.320 -0.000 0.000 0.219 175 A C 0.970 178.552 177.584 -0.003 0.000 1.243 175 A CA 0.171 52.175 52.037 -0.054 0.000 0.856 175 A CB -0.439 18.534 19.000 -0.045 0.000 0.893 175 A HN 0.531 nan 8.150 nan 0.000 0.491 176 N N -0.864 117.835 118.700 -0.002 0.000 2.741 176 N HA -0.151 4.588 4.740 -0.000 0.000 0.250 176 N C -0.547 175.017 175.510 0.090 0.000 1.115 176 N CA 1.241 54.368 53.050 0.129 0.000 0.724 176 N CB -1.465 37.123 38.487 0.168 0.000 1.090 176 N HN 0.676 nan 8.380 nan 0.000 0.558 177 K N 0.764 121.188 120.400 0.040 0.000 2.205 177 K HA 0.224 4.543 4.320 -0.000 0.000 0.279 177 K C 0.010 176.675 176.600 0.108 0.000 1.027 177 K CA -0.397 55.931 56.287 0.067 0.000 0.932 177 K CB 0.928 33.457 32.500 0.047 0.000 1.032 177 K HN 0.091 nan 8.250 nan 0.000 0.466 178 K N 2.371 122.862 120.400 0.150 0.000 2.284 178 K HA 0.197 4.517 4.320 -0.000 0.000 0.287 178 K C -0.597 176.196 176.600 0.321 0.000 1.081 178 K CA -0.412 56.014 56.287 0.231 0.000 0.910 178 K CB 0.989 33.604 32.500 0.191 0.000 1.088 178 K HN 0.213 nan 8.250 nan 0.000 0.478 179 V N 4.692 124.792 119.914 0.310 0.000 2.483 179 V HA 0.381 4.501 4.120 -0.000 0.000 0.295 179 V C -0.156 176.068 176.094 0.217 0.000 1.035 179 V CA -0.858 61.592 62.300 0.251 0.000 0.896 179 V CB 1.545 33.505 31.823 0.229 0.000 0.986 179 V HN 0.776 nan 8.190 nan 0.000 0.447 180 M N 5.071 124.619 119.600 -0.086 0.000 2.311 180 M HA 0.659 5.139 4.480 -0.000 0.000 0.325 180 M C -1.577 174.671 176.300 -0.086 0.000 1.061 180 M CA -0.453 54.666 55.300 -0.301 0.000 0.957 180 M CB 1.767 33.754 32.600 -1.023 0.000 1.646 180 M HN 0.424 nan 8.290 nan 0.000 0.434 181 V N 4.537 124.448 119.914 -0.004 0.000 2.347 181 V HA 0.727 4.847 4.120 -0.000 0.000 0.280 181 V C -0.120 175.954 176.094 -0.033 0.000 1.021 181 V CA -0.689 61.640 62.300 0.049 0.000 0.847 181 V CB 0.947 32.828 31.823 0.097 0.000 0.990 181 V HN 0.909 nan 8.190 nan 0.000 0.444 182 A N 4.255 127.043 122.820 -0.053 0.000 2.273 182 A HA 0.976 5.296 4.320 -0.000 0.000 0.315 182 A C 0.134 177.647 177.584 -0.119 0.000 1.256 182 A CA 0.376 52.359 52.037 -0.090 0.000 0.851 182 A CB 1.160 20.097 19.000 -0.104 0.000 1.172 182 A HN 1.376 nan 8.150 nan 0.000 0.508 183 A N 2.400 125.131 122.820 -0.150 0.000 5.450 183 A HA 0.781 5.101 4.320 -0.000 0.000 0.198 183 A C -0.774 176.611 177.584 -0.332 0.000 0.883 183 A CA -0.516 51.365 52.037 -0.260 0.000 0.784 183 A CB 0.557 19.508 19.000 -0.082 0.000 2.043 183 A HN 0.809 nan 8.150 nan 0.000 0.994 184 H N -0.962 118.124 119.070 0.025 0.000 2.710 184 H HA 0.457 5.013 4.556 -0.001 0.000 0.361 184 H C 1.449 176.748 175.328 -0.049 0.000 1.175 184 H CA -0.118 55.933 56.048 0.005 0.000 1.206 184 H CB 1.504 31.316 29.762 0.082 0.000 1.750 184 H HN 0.868 nan 8.280 nan 0.000 0.553 185 G N 1.022 109.849 108.800 0.044 0.000 2.586 185 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.218 185 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.218 185 G C 1.230 176.163 174.900 0.054 0.000 1.216 185 G CA 0.832 45.947 45.100 0.024 0.000 0.786 185 G HN 0.563 nan 8.290 nan 0.000 0.583 186 N N 0.769 119.517 118.700 0.080 0.000 2.270 186 N HA -0.096 4.644 4.740 -0.000 0.000 0.181 186 N C 2.668 178.208 175.510 0.050 0.000 1.016 186 N CA 1.529 54.618 53.050 0.066 0.000 0.870 186 N CB -0.253 38.277 38.487 0.072 0.000 0.979 186 N HN 0.489 nan 8.380 nan 0.000 0.431 187 S N 0.957 116.697 115.700 0.066 0.000 2.387 187 S HA 0.031 4.501 4.470 -0.000 0.000 0.226 187 S C 2.168 176.766 174.600 -0.004 0.000 1.026 187 S CA 0.432 58.651 58.200 0.033 0.000 0.972 187 S CB -0.573 62.658 63.200 0.052 0.000 0.814 187 S HN 0.173 nan 8.310 nan 0.000 0.477 188 L N 0.881 122.107 121.223 0.005 0.000 2.056 188 L HA 0.045 4.385 4.340 -0.000 0.000 0.207 188 L C 3.144 179.984 176.870 -0.049 0.000 1.078 188 L CA 1.091 55.912 54.840 -0.032 0.000 0.749 188 L CB -0.441 41.608 42.059 -0.018 0.000 0.901 188 L HN 0.249 nan 8.230 nan 0.000 0.433 189 R N 0.012 120.505 120.500 -0.012 0.000 2.127 189 R HA -0.142 4.198 4.340 -0.000 0.000 0.238 189 R C 2.286 178.572 176.300 -0.023 0.000 1.134 189 R CA 1.319 57.416 56.100 -0.004 0.000 0.975 189 R CB -0.639 29.683 30.300 0.036 0.000 0.865 189 R HN 0.463 nan 8.270 nan 0.000 0.447 190 G N 0.867 109.649 108.800 -0.029 0.000 2.402 190 G HA2 -0.205 3.754 3.960 -0.000 0.000 0.216 190 G HA3 -0.205 3.754 3.960 -0.000 0.000 0.216 190 G C 1.459 176.275 174.900 -0.141 0.000 1.162 190 G CA 0.190 45.262 45.100 -0.047 0.000 0.777 190 G HN 0.137 nan 8.290 nan 0.000 0.539 191 L N 0.155 121.259 121.223 -0.199 0.000 2.027 191 L HA -0.082 4.258 4.340 -0.000 0.000 0.206 191 L C 3.035 179.640 176.870 -0.441 0.000 1.074 191 L CA 0.569 55.182 54.840 -0.377 0.000 0.745 191 L CB -0.359 41.499 42.059 -0.336 0.000 0.898 191 L HN 0.101 nan 8.230 nan 0.000 0.433 192 V N 0.118 119.844 119.914 -0.313 0.000 2.295 192 V HA -0.349 3.771 4.120 -0.000 0.000 0.246 192 V C 2.525 178.484 176.094 -0.225 0.000 1.049 192 V CA 2.081 64.202 62.300 -0.300 0.000 1.024 192 V CB -0.563 31.170 31.823 -0.150 0.000 0.648 192 V HN 0.462 nan 8.190 nan 0.000 0.447 193 K N -0.363 119.954 120.400 -0.138 0.000 2.089 193 K HA -0.324 3.996 4.320 -0.000 0.000 0.210 193 K C 2.205 178.735 176.600 -0.116 0.000 1.048 193 K CA 2.484 58.720 56.287 -0.084 0.000 0.926 193 K CB -0.331 32.163 32.500 -0.010 0.000 0.714 193 K HN 0.693 nan 8.250 nan 0.000 0.448 194 H N 0.101 119.009 119.070 -0.270 0.000 2.307 194 H HA -0.008 4.548 4.556 -0.000 0.000 0.303 194 H C 1.938 177.075 175.328 -0.318 0.000 1.073 194 H CA 1.917 57.781 56.048 -0.306 0.000 1.338 194 H CB -0.200 29.263 29.762 -0.500 0.000 1.389 194 H HN 0.137 nan 8.280 nan 0.000 0.503 195 L N 0.144 121.055 121.223 -0.518 0.000 1.997 195 L HA -0.222 4.118 4.340 -0.000 0.000 0.216 195 L C 1.447 178.149 176.870 -0.280 0.000 1.074 195 L CA 1.871 56.416 54.840 -0.491 0.000 0.763 195 L CB -0.295 41.351 42.059 -0.688 0.000 0.890 195 L HN 0.404 nan 8.230 nan 0.000 0.434 196 D N -0.765 119.521 120.400 -0.190 0.000 2.328 196 D HA -0.032 4.608 4.640 -0.000 0.000 0.221 196 D C 0.334 176.586 176.300 -0.079 0.000 1.072 196 D CA 0.119 54.084 54.000 -0.058 0.000 0.850 196 D CB -0.230 40.579 40.800 0.015 0.000 0.922 196 D HN 0.191 nan 8.370 nan 0.000 0.516 197 N N 0.878 119.487 118.700 -0.152 0.000 2.705 197 N HA -0.199 4.541 4.740 -0.000 0.000 0.255 197 N C -0.678 174.795 175.510 -0.062 0.000 1.008 197 N CA 0.235 53.218 53.050 -0.113 0.000 0.742 197 N CB -1.408 37.026 38.487 -0.089 0.000 0.906 197 N HN 0.283 nan 8.380 nan 0.000 0.541 198 L N 0.119 121.306 121.223 -0.060 0.000 2.436 198 L HA 0.234 4.574 4.340 -0.000 0.000 0.265 198 L C 1.444 178.278 176.870 -0.061 0.000 1.168 198 L CA -0.302 54.511 54.840 -0.045 0.000 0.815 198 L CB 0.718 42.755 42.059 -0.037 0.000 1.109 198 L HN 0.412 nan 8.230 nan 0.000 0.462 199 S N 0.313 115.973 115.700 -0.066 0.000 2.661 199 S HA 0.155 4.624 4.470 -0.000 0.000 0.265 199 S C 0.764 175.259 174.600 -0.175 0.000 1.225 199 S CA -0.722 57.416 58.200 -0.104 0.000 0.986 199 S CB 1.083 64.237 63.200 -0.077 0.000 1.008 199 S HN 0.647 nan 8.310 nan 0.000 0.565 200 E N 0.725 120.757 120.200 -0.281 0.000 2.051 200 E HA -0.149 4.201 4.350 -0.000 0.000 0.192 200 E C 2.406 178.880 176.600 -0.210 0.000 0.991 200 E CA 1.226 57.349 56.400 -0.461 0.000 0.799 200 E CB -0.568 28.796 29.700 -0.560 0.000 0.748 200 E HN 0.766 nan 8.360 nan 0.000 0.449 201 A N 1.940 124.687 122.820 -0.122 0.000 1.883 201 A HA -0.261 4.059 4.320 -0.000 0.000 0.217 201 A C 1.793 179.360 177.584 -0.027 0.000 1.186 201 A CA 2.013 54.020 52.037 -0.051 0.000 0.624 201 A CB -0.508 18.471 19.000 -0.035 0.000 0.822 201 A HN 0.123 nan 8.150 nan 0.000 0.444 202 D N -0.705 119.674 120.400 -0.034 0.000 2.097 202 D HA -0.117 4.523 4.640 -0.000 0.000 0.195 202 D C 2.010 178.312 176.300 0.004 0.000 0.989 202 D CA 1.488 55.483 54.000 -0.009 0.000 0.827 202 D CB -0.725 40.069 40.800 -0.011 0.000 0.966 202 D HN 0.186 nan 8.370 nan 0.000 0.456 203 V N 0.838 120.747 119.914 -0.009 0.000 2.490 203 V HA -0.173 3.947 4.120 -0.000 0.000 0.250 203 V C 2.287 178.422 176.094 0.068 0.000 1.061 203 V CA 1.121 63.439 62.300 0.031 0.000 1.064 203 V CB -0.265 31.586 31.823 0.048 0.000 0.670 203 V HN 0.171 nan 8.190 nan 0.000 0.461 204 L N -0.497 120.765 121.223 0.065 0.000 2.217 204 L HA -0.044 4.296 4.340 -0.000 0.000 0.211 204 L C 2.569 179.477 176.870 0.063 0.000 1.107 204 L CA 1.099 55.992 54.840 0.087 0.000 0.783 204 L CB -0.531 41.580 42.059 0.087 0.000 0.919 204 L HN 0.307 nan 8.230 nan 0.000 0.442 205 E N 0.080 120.307 120.200 0.046 0.000 2.299 205 E HA -0.012 4.338 4.350 -0.000 0.000 0.193 205 E C 0.648 177.276 176.600 0.047 0.000 0.998 205 E CA 0.093 56.518 56.400 0.042 0.000 0.851 205 E CB -0.077 29.643 29.700 0.033 0.000 0.795 205 E HN 0.159 nan 8.360 nan 0.000 0.492 206 L N 2.923 124.177 121.223 0.052 0.000 2.534 206 L HA 0.002 4.341 4.340 -0.000 0.000 0.271 206 L C -0.384 176.521 176.870 0.058 0.000 1.178 206 L CA 0.441 55.317 54.840 0.060 0.000 0.907 206 L CB 0.169 42.261 42.059 0.055 0.000 1.164 206 L HN -0.149 nan 8.230 nan 0.000 0.482 207 N N 6.699 125.434 118.700 0.059 0.000 2.569 207 N HA 0.337 5.077 4.740 -0.000 0.000 0.254 207 N C -0.783 174.752 175.510 0.042 0.000 1.004 207 N CA -0.292 52.782 53.050 0.040 0.000 0.904 207 N CB 1.311 39.811 38.487 0.021 0.000 1.165 207 N HN 0.510 nan 8.380 nan 0.000 0.513 208 I N 3.680 124.280 120.570 0.049 0.000 2.379 208 I HA 0.180 4.350 4.170 -0.000 0.000 0.290 208 I C -1.623 174.486 176.117 -0.012 0.000 1.063 208 I CA -1.451 59.891 61.300 0.069 0.000 1.351 208 I CB 0.686 38.736 38.000 0.084 0.000 1.410 208 I HN 0.139 nan 8.210 nan 0.000 0.505 209 P HA 0.113 nan 4.420 nan 0.000 0.274 209 P C -0.379 176.876 177.300 -0.076 0.000 1.237 209 P CA -0.349 62.679 63.100 -0.120 0.000 0.793 209 P CB 0.582 32.137 31.700 -0.241 0.000 0.977 210 T N -2.758 111.757 114.554 -0.065 0.000 2.884 210 T HA 0.417 4.767 4.350 -0.000 0.000 0.298 210 T C 1.186 175.876 174.700 -0.017 0.000 0.998 210 T CA 0.248 62.315 62.100 -0.055 0.000 1.124 210 T CB -0.042 68.799 68.868 -0.044 0.000 0.931 210 T HN 0.848 nan 8.240 nan 0.000 0.531 211 G N 1.681 110.481 108.800 0.001 0.000 2.168 211 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.257 211 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.257 211 G C 0.011 174.966 174.900 0.092 0.000 0.997 211 G CA 0.056 45.184 45.100 0.047 0.000 0.708 211 G HN 1.168 nan 8.290 nan 0.000 0.520 212 V N 1.267 121.221 119.914 0.067 0.000 2.357 212 V HA 0.459 4.578 4.120 -0.000 0.000 0.284 212 V C -1.884 174.298 176.094 0.146 0.000 1.018 212 V CA -1.920 60.434 62.300 0.089 0.000 0.841 212 V CB 1.893 33.709 31.823 -0.013 0.000 0.991 212 V HN 0.087 nan 8.190 nan 0.000 0.437 213 P HA 0.153 nan 4.420 nan 0.000 0.267 213 P C -0.725 176.585 177.300 0.017 0.000 1.205 213 P CA -0.218 62.902 63.100 0.034 0.000 0.765 213 P CB 0.580 32.248 31.700 -0.053 0.000 0.828 214 L N 6.045 127.244 121.223 -0.041 0.000 2.277 214 L HA 0.313 4.652 4.340 -0.000 0.000 0.284 214 L C -0.940 175.789 176.870 -0.236 0.000 1.028 214 L CA -0.408 54.282 54.840 -0.250 0.000 0.835 214 L CB 0.782 42.732 42.059 -0.182 0.000 1.215 214 L HN 0.031 nan 8.230 nan 0.000 0.425 215 V N 6.162 125.794 119.914 -0.469 0.000 2.407 215 V HA 0.309 4.429 4.120 -0.000 0.000 0.278 215 V C -0.530 175.342 176.094 -0.370 0.000 1.037 215 V CA -0.383 61.666 62.300 -0.418 0.000 0.900 215 V CB 0.703 32.076 31.823 -0.750 0.000 0.983 215 V HN 0.565 nan 8.190 nan 0.000 0.459 216 Y N 2.588 122.829 120.300 -0.098 0.000 2.331 216 Y HA 0.411 4.961 4.550 -0.001 0.000 0.338 216 Y C 0.642 176.606 175.900 0.107 0.000 0.992 216 Y CA -0.448 57.663 58.100 0.018 0.000 1.121 216 Y CB 1.557 40.035 38.460 0.030 0.000 1.184 216 Y HN 0.607 nan 8.280 nan 0.000 0.469 217 E N 4.856 125.196 120.200 0.235 0.000 2.146 217 E HA 0.434 4.784 4.350 -0.000 0.000 0.282 217 E C -1.152 175.599 176.600 0.252 0.000 0.989 217 E CA -0.408 56.134 56.400 0.237 0.000 0.799 217 E CB 1.174 30.992 29.700 0.195 0.000 1.088 217 E HN 0.493 nan 8.360 nan 0.000 0.397 218 L N 2.856 124.241 121.223 0.269 0.000 2.334 218 L HA 0.361 4.700 4.340 -0.000 0.000 0.273 218 L C 0.247 177.243 176.870 0.211 0.000 1.013 218 L CA -1.155 53.850 54.840 0.276 0.000 0.816 218 L CB 1.269 43.541 42.059 0.355 0.000 1.278 218 L HN 0.582 nan 8.230 nan 0.000 0.431 219 D N 0.106 120.610 120.400 0.174 0.000 2.440 219 D HA -0.017 4.623 4.640 -0.000 0.000 0.269 219 D C 0.883 177.275 176.300 0.153 0.000 1.249 219 D CA -0.403 53.656 54.000 0.100 0.000 1.055 219 D CB 0.358 41.205 40.800 0.079 0.000 1.104 219 D HN 0.701 nan 8.370 nan 0.000 0.561 220 E N -0.674 119.577 120.200 0.084 0.000 2.204 220 E HA -0.212 4.137 4.350 -0.000 0.000 0.195 220 E C 0.408 177.152 176.600 0.241 0.000 0.990 220 E CA 0.797 57.293 56.400 0.161 0.000 0.821 220 E CB -0.424 29.317 29.700 0.068 0.000 0.750 220 E HN 0.297 nan 8.360 nan 0.000 0.477 221 N N 0.783 119.589 118.700 0.177 0.000 2.268 221 N HA 0.159 4.898 4.740 -0.000 0.000 0.204 221 N C 0.359 175.983 175.510 0.190 0.000 1.124 221 N CA 0.222 53.367 53.050 0.157 0.000 0.838 221 N CB 0.630 39.185 38.487 0.113 0.000 0.994 221 N HN 0.219 nan 8.380 nan 0.000 0.489 222 L N -1.044 120.326 121.223 0.244 0.000 4.759 222 L HA -0.267 4.072 4.340 -0.000 0.000 0.419 222 L C 0.371 177.383 176.870 0.236 0.000 1.093 222 L CA 0.611 55.615 54.840 0.273 0.000 1.037 222 L CB -1.436 40.794 42.059 0.285 0.000 2.095 222 L HN 0.155 nan 8.230 nan 0.000 0.739 223 K N 2.018 122.526 120.400 0.181 0.000 2.339 223 K HA 0.308 4.628 4.320 -0.000 0.000 0.286 223 K C -2.150 174.546 176.600 0.160 0.000 1.050 223 K CA -1.508 54.861 56.287 0.136 0.000 0.956 223 K CB 0.889 33.450 32.500 0.101 0.000 0.990 223 K HN -0.220 nan 8.250 nan 0.000 0.475 224 P HA -0.005 nan 4.420 nan 0.000 0.267 224 P C -0.015 177.385 177.300 0.167 0.000 1.209 224 P CA 0.269 63.510 63.100 0.236 0.000 0.763 224 P CB 0.542 32.443 31.700 0.335 0.000 0.816 225 I N 3.009 123.670 120.570 0.152 0.000 2.277 225 I HA -0.058 4.112 4.170 -0.000 0.000 0.243 225 I C 1.235 177.401 176.117 0.081 0.000 1.094 225 I CA 1.363 62.722 61.300 0.100 0.000 1.393 225 I CB -0.179 37.873 38.000 0.086 0.000 1.078 225 I HN 0.403 nan 8.210 nan 0.000 0.417 226 K N 0.453 120.908 120.400 0.092 0.000 2.615 226 K HA 0.349 4.668 4.320 -0.000 0.000 0.291 226 K C -1.264 175.316 176.600 -0.033 0.000 1.017 226 K CA -0.878 55.420 56.287 0.018 0.000 0.882 226 K CB 1.736 34.239 32.500 0.005 0.000 1.522 226 K HN 0.087 nan 8.250 nan 0.000 0.412 227 H N -0.929 117.993 119.070 -0.246 0.000 2.895 227 H HA 0.617 5.173 4.556 -0.001 0.000 0.373 227 H C -1.491 173.690 175.328 -0.245 0.000 1.174 227 H CA -0.704 55.016 56.048 -0.546 0.000 1.144 227 H CB 1.823 30.760 29.762 -1.376 0.000 1.793 227 H HN 0.819 nan 8.280 nan 0.000 0.551 228 Y N -0.657 119.458 120.300 -0.309 0.000 2.656 228 Y HA 0.528 5.078 4.550 -0.001 0.000 0.334 228 Y C -2.294 173.434 175.900 -0.288 0.000 1.179 228 Y CA -1.454 56.496 58.100 -0.251 0.000 1.050 228 Y CB 0.775 39.157 38.460 -0.129 0.000 1.308 228 Y HN 0.478 nan 8.280 nan 0.000 0.456 229 Y N 1.706 122.068 120.300 0.102 0.000 2.361 229 Y HA 0.543 5.093 4.550 -0.000 0.000 0.332 229 Y C -0.145 175.793 175.900 0.063 0.000 1.101 229 Y CA -1.019 57.086 58.100 0.008 0.000 1.137 229 Y CB 1.643 40.101 38.460 -0.004 0.000 1.207 229 Y HN 0.579 nan 8.280 nan 0.000 0.463 230 L N 5.032 126.320 121.223 0.110 0.000 2.302 230 L HA 0.333 4.673 4.340 -0.000 0.000 0.285 230 L C -0.886 175.816 176.870 -0.280 0.000 1.090 230 L CA 0.061 54.896 54.840 -0.008 0.000 0.866 230 L CB 0.051 42.078 42.059 -0.053 0.000 1.244 230 L HN 0.533 nan 8.230 nan 0.000 0.435 231 L N 0.000 121.085 121.223 -0.231 0.000 2.949 231 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 231 L CA 0.000 54.618 54.840 -0.370 0.000 0.813 231 L CB 0.000 41.927 42.059 -0.220 0.000 0.961 231 L HN 0.000 nan 8.230 nan 0.000 0.502