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 3ixl_1_A DATA FIRST_RESID 6 DATA SEQUENCE TPTIGMIVPP AAGLVPADGA RLYPDLPFIA SGLGLGSVTP EGYDAVIESV DATA SEQUENCE VDHARRLQKQ GAAVVSLMCT SLSFYRGAAF NAALTVAMRE ATGLPCTTMS DATA SEQUENCE TAVLNGLRAL GVRRVALATA YIDDVNERLA AFLAEESLVP TGXRSLGITG DATA SEQUENCE VEAMARVDTA TLVDLCVRAF EAAPDSDGIL LSSGGLLTLD AIPEVERRLG DATA SEQUENCE VPVVSSSPAG FWDAVRLAGG GAKARPGYGR LFDES 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.658 174.700 -0.070 0.000 1.109 6 T CA 0.000 62.068 62.100 -0.054 0.000 1.349 6 T CB 0.000 68.835 68.868 -0.056 0.000 0.612 7 P HA 0.307 nan 4.420 nan 0.000 0.267 7 P C -0.439 176.782 177.300 -0.133 0.000 1.205 7 P CA -0.082 62.962 63.100 -0.094 0.000 0.765 7 P CB 0.352 31.996 31.700 -0.094 0.000 0.828 8 T N 3.610 118.097 114.554 -0.112 0.000 2.869 8 T HA 0.369 4.720 4.350 0.002 0.000 0.295 8 T C 0.628 175.249 174.700 -0.131 0.000 0.987 8 T CA -0.152 61.870 62.100 -0.130 0.000 1.109 8 T CB 0.410 69.235 68.868 -0.072 0.000 0.932 8 T HN 0.266 nan 8.240 nan 0.000 0.518 9 I N 2.515 122.977 120.570 -0.181 0.000 2.339 9 I HA 0.443 4.614 4.170 0.002 0.000 0.290 9 I C 0.942 177.088 176.117 0.048 0.000 0.994 9 I CA -0.582 60.672 61.300 -0.078 0.000 1.191 9 I CB 1.338 39.283 38.000 -0.092 0.000 1.343 9 I HN 0.664 nan 8.210 nan 0.000 0.458 10 G N 7.005 115.824 108.800 0.031 0.000 2.367 10 G HA2 0.723 4.684 3.960 0.002 0.000 0.314 10 G HA3 0.723 4.684 3.960 0.002 0.000 0.314 10 G C -0.668 174.249 174.900 0.029 0.000 1.130 10 G CA -0.574 44.551 45.100 0.043 0.000 0.864 10 G HN 0.475 nan 8.290 nan 0.000 0.486 11 M N 2.029 121.644 119.600 0.025 0.000 2.263 11 M HA 0.365 4.846 4.480 0.002 0.000 0.295 11 M C -0.793 175.488 176.300 -0.031 0.000 1.028 11 M CA -0.427 54.854 55.300 -0.032 0.000 0.921 11 M CB 2.725 35.276 32.600 -0.083 0.000 1.601 11 M HN 0.270 nan 8.290 nan 0.000 0.440 12 I N 4.381 124.919 120.570 -0.053 0.000 2.312 12 I HA 0.388 4.559 4.170 0.002 0.000 0.291 12 I C -0.140 175.913 176.117 -0.107 0.000 1.031 12 I CA -0.865 60.386 61.300 -0.081 0.000 1.293 12 I CB 0.813 38.769 38.000 -0.073 0.000 1.403 12 I HN 0.419 nan 8.210 nan 0.000 0.484 13 V N 4.187 124.030 119.914 -0.118 0.000 2.769 13 V HA 0.507 4.628 4.120 0.002 0.000 0.312 13 V C -2.356 173.678 176.094 -0.099 0.000 1.061 13 V CA -1.843 60.403 62.300 -0.090 0.000 0.931 13 V CB 1.610 33.401 31.823 -0.053 0.000 1.010 13 V HN 0.396 nan 8.190 nan 0.000 0.433 14 P HA 0.048 nan 4.420 nan 0.000 0.215 14 P C -2.207 175.067 177.300 -0.043 0.000 1.157 14 P CA 1.209 64.277 63.100 -0.053 0.000 0.868 14 P CB -1.272 30.416 31.700 -0.020 0.000 0.788 15 P HA 0.042 nan 4.420 nan 0.000 0.271 15 P C 0.609 177.899 177.300 -0.018 0.000 1.218 15 P CA 0.368 63.459 63.100 -0.015 0.000 0.780 15 P CB 0.334 32.032 31.700 -0.004 0.000 0.901 16 A N 3.359 126.175 122.820 -0.006 0.000 1.940 16 A HA -0.194 4.127 4.320 0.002 0.000 0.219 16 A C 2.107 179.700 177.584 0.015 0.000 1.176 16 A CA 2.195 54.236 52.037 0.007 0.000 0.631 16 A CB -1.709 17.298 19.000 0.013 0.000 0.814 16 A HN 0.559 nan 8.150 nan 0.000 0.446 17 A N -1.351 121.477 122.820 0.012 0.000 2.019 17 A HA 0.290 4.611 4.320 0.002 0.000 0.219 17 A C 2.021 179.618 177.584 0.023 0.000 1.164 17 A CA 1.568 53.616 52.037 0.018 0.000 0.644 17 A CB -1.247 17.762 19.000 0.015 0.000 0.805 17 A HN 2.059 nan 8.150 nan 0.000 0.449 18 G N -0.983 107.825 108.800 0.014 0.000 2.272 18 G HA2 -0.210 3.751 3.960 0.002 0.000 0.280 18 G HA3 -0.210 3.751 3.960 0.002 0.000 0.280 18 G C -0.074 174.842 174.900 0.027 0.000 1.067 18 G CA 0.362 45.472 45.100 0.016 0.000 0.902 18 G HN 0.570 nan 8.290 nan 0.000 0.500 19 L N -0.577 120.660 121.223 0.024 0.000 2.395 19 L HA 0.487 4.828 4.340 0.002 0.000 0.269 19 L C 1.240 178.137 176.870 0.045 0.000 1.133 19 L CA -1.249 53.612 54.840 0.036 0.000 0.812 19 L CB 1.106 43.183 42.059 0.030 0.000 1.125 19 L HN -0.054 nan 8.230 nan 0.000 0.452 20 V N 2.761 122.716 119.914 0.068 0.000 2.529 20 V HA 0.055 4.176 4.120 0.002 0.000 0.292 20 V C -1.769 174.381 176.094 0.093 0.000 1.028 20 V CA -1.044 61.313 62.300 0.095 0.000 1.074 20 V CB 0.126 32.035 31.823 0.144 0.000 0.958 20 V HN 0.654 nan 8.190 nan 0.000 0.481 21 P HA 0.088 nan 4.420 nan 0.000 0.266 21 P C 0.619 177.971 177.300 0.087 0.000 1.195 21 P CA 0.092 63.279 63.100 0.145 0.000 0.768 21 P CB 0.666 32.510 31.700 0.240 0.000 0.838 22 A N 2.837 125.659 122.820 0.005 0.000 2.070 22 A HA -0.194 4.127 4.320 0.002 0.000 0.220 22 A C 1.607 179.069 177.584 -0.204 0.000 1.159 22 A CA 1.604 53.599 52.037 -0.071 0.000 0.656 22 A CB -0.902 18.068 19.000 -0.050 0.000 0.800 22 A HN 0.472 nan 8.150 nan 0.000 0.453 23 D N -0.130 120.100 120.400 -0.282 0.000 2.218 23 D HA -0.061 4.580 4.640 0.002 0.000 0.204 23 D C 2.012 177.755 176.300 -0.927 0.000 0.976 23 D CA 1.224 54.902 54.000 -0.536 0.000 0.853 23 D CB -0.577 39.955 40.800 -0.447 0.000 0.939 23 D HN 0.445 nan 8.370 nan 0.000 0.481 24 G N 0.833 108.896 108.800 -1.228 0.000 2.418 24 G HA2 -0.202 3.759 3.960 0.002 0.000 0.217 24 G HA3 -0.202 3.759 3.960 0.002 0.000 0.217 24 G C 1.680 176.333 174.900 -0.412 0.000 1.158 24 G CA 0.976 45.318 45.100 -1.263 0.000 0.771 24 G HN 0.384 nan 8.290 nan 0.000 0.545 25 A N 0.264 122.932 122.820 -0.253 0.000 2.067 25 A HA 0.084 4.405 4.320 0.002 0.000 0.219 25 A C 2.439 179.942 177.584 -0.135 0.000 1.158 25 A CA 1.453 53.434 52.037 -0.093 0.000 0.661 25 A CB -0.215 18.752 19.000 -0.056 0.000 0.801 25 A HN 0.393 nan 8.150 nan 0.000 0.452 26 R N -1.042 119.294 120.500 -0.274 0.000 2.087 26 R HA 0.257 4.598 4.340 0.002 0.000 0.216 26 R C 1.940 177.974 176.300 -0.444 0.000 1.114 26 R CA 0.748 56.671 56.100 -0.295 0.000 1.002 26 R CB -0.312 29.776 30.300 -0.353 0.000 0.903 26 R HN 0.423 nan 8.270 nan 0.000 0.445 27 L N -0.675 120.125 121.223 -0.704 0.000 2.044 27 L HA -0.086 4.255 4.340 0.002 0.000 0.205 27 L C 0.422 176.866 176.870 -0.710 0.000 1.075 27 L CA 1.228 55.520 54.840 -0.913 0.000 0.747 27 L CB 0.066 41.490 42.059 -1.058 0.000 0.903 27 L HN 0.190 nan 8.230 nan 0.000 0.435 28 Y N -1.196 119.038 120.300 -0.110 0.000 2.511 28 Y HA 0.242 4.793 4.550 0.001 0.000 0.356 28 Y C -1.682 174.287 175.900 0.116 0.000 1.002 28 Y CA -1.709 56.445 58.100 0.090 0.000 1.127 28 Y CB 0.264 38.906 38.460 0.303 0.000 1.137 28 Y HN -0.032 nan 8.280 nan 0.000 0.652 29 P HA -0.118 nan 4.420 nan 0.000 0.222 29 P C 0.270 177.641 177.300 0.117 0.000 1.147 29 P CA 1.465 64.626 63.100 0.101 0.000 0.790 29 P CB 0.515 32.241 31.700 0.044 0.000 0.780 30 D N -0.768 119.707 120.400 0.125 0.000 2.368 30 D HA 0.178 4.819 4.640 0.002 0.000 0.218 30 D C 0.547 176.879 176.300 0.054 0.000 1.112 30 D CA 0.130 54.179 54.000 0.081 0.000 0.834 30 D CB 0.270 41.109 40.800 0.064 0.000 0.953 30 D HN 0.239 nan 8.370 nan 0.000 0.505 31 L N 2.109 123.375 121.223 0.072 0.000 2.317 31 L HA 0.400 4.741 4.340 0.002 0.000 0.281 31 L C -2.249 174.474 176.870 -0.246 0.000 1.024 31 L CA -1.847 52.915 54.840 -0.130 0.000 0.810 31 L CB 1.854 43.768 42.059 -0.243 0.000 1.240 31 L HN -0.270 nan 8.230 nan 0.000 0.427 32 P HA 0.349 nan 4.420 nan 0.000 0.287 32 P C -1.312 175.710 177.300 -0.464 0.000 1.281 32 P CA -0.136 62.822 63.100 -0.236 0.000 0.781 32 P CB 0.649 32.267 31.700 -0.137 0.000 0.903 33 F N 3.192 123.182 119.950 0.067 0.000 2.532 33 F HA 0.546 5.075 4.527 0.004 0.000 0.321 33 F C 0.751 176.582 175.800 0.052 0.000 1.089 33 F CA -0.981 57.062 58.000 0.073 0.000 0.926 33 F CB 1.854 40.947 39.000 0.156 0.000 1.168 33 F HN 0.216 nan 8.300 nan 0.000 0.459 34 I N 0.428 121.119 120.570 0.202 0.000 2.785 34 I HA 1.028 5.199 4.170 0.002 0.000 0.302 34 I C -1.098 175.087 176.117 0.112 0.000 1.069 34 I CA -0.942 60.434 61.300 0.127 0.000 1.045 34 I CB 2.149 40.191 38.000 0.070 0.000 1.236 34 I HN 0.625 nan 8.210 nan 0.000 0.429 35 A N 2.805 125.677 122.820 0.085 0.000 2.556 35 A HA 0.849 5.170 4.320 0.002 0.000 0.294 35 A C -1.036 176.584 177.584 0.060 0.000 1.091 35 A CA -0.638 51.436 52.037 0.061 0.000 0.704 35 A CB 1.977 21.006 19.000 0.050 0.000 1.300 35 A HN 0.761 nan 8.150 nan 0.000 0.406 36 S N -0.505 115.226 115.700 0.052 0.000 2.575 36 S HA 0.663 5.135 4.470 0.002 0.000 0.278 36 S C -0.197 174.387 174.600 -0.027 0.000 1.139 36 S CA 0.163 58.424 58.200 0.101 0.000 0.954 36 S CB 1.269 64.614 63.200 0.242 0.000 1.054 36 S HN 1.765 nan 8.310 nan 0.000 0.483 37 G N 3.195 111.983 108.800 -0.021 0.000 2.356 37 G HA2 0.521 4.482 3.960 0.002 0.000 0.322 37 G HA3 0.521 4.482 3.960 0.002 0.000 0.322 37 G C 0.546 175.302 174.900 -0.241 0.000 1.125 37 G CA -0.664 44.366 45.100 -0.116 0.000 0.885 37 G HN 0.745 nan 8.290 nan 0.000 0.467 38 L N 2.025 123.073 121.223 -0.291 0.000 2.209 38 L HA 0.183 4.524 4.340 0.002 0.000 0.207 38 L C 2.078 178.918 176.870 -0.050 0.000 1.094 38 L CA 0.887 55.582 54.840 -0.242 0.000 0.790 38 L CB -0.102 41.843 42.059 -0.190 0.000 0.932 38 L HN 0.847 nan 8.230 nan 0.000 0.447 39 G N 1.223 110.001 108.800 -0.036 0.000 2.212 39 G HA2 -0.271 3.690 3.960 0.002 0.000 0.255 39 G HA3 -0.271 3.690 3.960 0.002 0.000 0.255 39 G C -0.101 174.792 174.900 -0.010 0.000 1.062 39 G CA -0.040 45.056 45.100 -0.007 0.000 0.815 39 G HN 0.152 nan 8.290 nan 0.000 0.497 40 L N 0.870 122.082 121.223 -0.018 0.000 2.540 40 L HA 0.571 4.912 4.340 0.002 0.000 0.276 40 L C 1.508 178.364 176.870 -0.023 0.000 1.212 40 L CA 1.576 56.407 54.840 -0.015 0.000 0.893 40 L CB 0.853 42.913 42.059 0.001 0.000 1.138 40 L HN 0.263 nan 8.230 nan 0.000 0.491 41 G N 2.581 111.357 108.800 -0.040 0.000 2.492 41 G HA2 0.166 4.127 3.960 0.002 0.000 0.214 41 G HA3 0.166 4.127 3.960 0.002 0.000 0.214 41 G C 0.126 174.991 174.900 -0.058 0.000 1.147 41 G CA 0.667 45.740 45.100 -0.045 0.000 0.809 41 G HN 0.861 nan 8.290 nan 0.000 0.533 42 S N -1.508 114.135 115.700 -0.094 0.000 2.547 42 S HA 0.387 4.858 4.470 0.002 0.000 0.270 42 S C -1.011 173.484 174.600 -0.174 0.000 1.150 42 S CA -0.650 57.484 58.200 -0.110 0.000 0.850 42 S CB 1.900 65.024 63.200 -0.126 0.000 1.118 42 S HN 0.201 nan 8.310 nan 0.000 0.461 43 V N 2.558 122.406 119.914 -0.110 0.000 2.071 43 V HA 0.470 4.591 4.120 0.002 0.000 0.254 43 V C 0.436 176.351 176.094 -0.299 0.000 1.456 43 V CA 0.533 62.787 62.300 -0.077 0.000 1.383 43 V CB -1.279 30.624 31.823 0.134 0.000 1.433 43 V HN 1.084 nan 8.190 nan 0.000 0.499 44 T N 0.402 114.476 114.554 -0.799 0.000 2.868 44 T HA 0.474 4.825 4.350 0.002 0.000 0.306 44 T C -2.408 171.459 174.700 -1.388 0.000 1.224 44 T CA -1.832 59.812 62.100 -0.760 0.000 1.012 44 T CB 2.536 71.174 68.868 -0.384 0.000 1.221 44 T HN 0.059 nan 8.240 nan 0.000 0.499 45 P HA -0.126 nan 4.420 nan 0.000 0.216 45 P C 1.099 178.176 177.300 -0.371 0.000 1.154 45 P CA 1.380 64.199 63.100 -0.467 0.000 0.865 45 P CB 0.049 31.741 31.700 -0.013 0.000 0.789 46 E N -0.792 119.234 120.200 -0.290 0.000 2.085 46 E HA -0.123 4.228 4.350 0.002 0.000 0.194 46 E C 2.319 178.781 176.600 -0.230 0.000 0.994 46 E CA 1.578 57.865 56.400 -0.189 0.000 0.801 46 E CB -1.411 28.206 29.700 -0.139 0.000 0.743 46 E HN 0.251 nan 8.360 nan 0.000 0.453 47 G N 0.118 108.694 108.800 -0.374 0.000 2.404 47 G HA2 -0.257 3.704 3.960 0.002 0.000 0.215 47 G HA3 -0.257 3.704 3.960 0.002 0.000 0.215 47 G C 1.006 175.759 174.900 -0.246 0.000 1.174 47 G CA 0.861 45.772 45.100 -0.315 0.000 0.780 47 G HN 0.187 nan 8.290 nan 0.000 0.537 48 Y N 1.598 121.712 120.300 -0.310 0.000 2.165 48 Y HA -0.059 4.491 4.550 0.000 0.000 0.286 48 Y C 2.560 178.349 175.900 -0.185 0.000 1.155 48 Y CA 0.569 58.428 58.100 -0.402 0.000 1.164 48 Y CB -0.816 37.004 38.460 -1.068 0.000 0.978 48 Y HN 0.147 nan 8.280 nan 0.000 0.513 49 D N -0.272 120.134 120.400 0.010 0.000 2.221 49 D HA -0.125 4.516 4.640 0.002 0.000 0.204 49 D C 2.162 178.489 176.300 0.045 0.000 0.982 49 D CA 1.349 55.396 54.000 0.079 0.000 0.857 49 D CB -0.375 40.458 40.800 0.055 0.000 0.934 49 D HN 0.354 nan 8.370 nan 0.000 0.475 50 A N 0.055 122.879 122.820 0.007 0.000 2.119 50 A HA 0.019 4.340 4.320 0.002 0.000 0.216 50 A C 2.059 179.661 177.584 0.030 0.000 1.152 50 A CA 1.270 53.312 52.037 0.009 0.000 0.708 50 A CB 0.030 19.021 19.000 -0.016 0.000 0.805 50 A HN 0.241 nan 8.150 nan 0.000 0.460 51 V N -4.457 115.483 119.914 0.043 0.000 3.562 51 V HA 0.228 4.349 4.120 0.002 0.000 0.270 51 V C 1.774 177.918 176.094 0.084 0.000 1.418 51 V CA 0.526 62.860 62.300 0.056 0.000 1.033 51 V CB -0.424 31.418 31.823 0.031 0.000 0.820 51 V HN 0.160 nan 8.190 nan 0.000 0.441 52 I N 2.355 122.991 120.570 0.111 0.000 2.335 52 I HA -0.168 4.003 4.170 0.002 0.000 0.251 52 I C 2.259 178.472 176.117 0.160 0.000 1.129 52 I CA 2.009 63.407 61.300 0.164 0.000 1.402 52 I CB -0.245 37.908 38.000 0.255 0.000 1.069 52 I HN 0.453 nan 8.210 nan 0.000 0.424 53 E N -0.451 119.826 120.200 0.127 0.000 2.347 53 E HA -0.131 4.220 4.350 0.002 0.000 0.196 53 E C 2.051 178.713 176.600 0.103 0.000 1.008 53 E CA 1.059 57.526 56.400 0.111 0.000 0.852 53 E CB -0.180 29.570 29.700 0.082 0.000 0.783 53 E HN 0.651 nan 8.360 nan 0.000 0.505 54 S N -0.332 115.441 115.700 0.121 0.000 2.558 54 S HA 0.015 4.486 4.470 0.002 0.000 0.217 54 S C 1.968 176.701 174.600 0.222 0.000 0.975 54 S CA -0.096 58.199 58.200 0.158 0.000 0.912 54 S CB 0.118 63.444 63.200 0.210 0.000 0.776 54 S HN 0.007 nan 8.310 nan 0.000 0.526 55 V N 1.839 121.848 119.914 0.159 0.000 2.282 55 V HA -0.183 3.938 4.120 0.002 0.000 0.249 55 V C 2.614 178.776 176.094 0.113 0.000 1.057 55 V CA 1.951 64.327 62.300 0.127 0.000 1.032 55 V CB -0.839 31.026 31.823 0.069 0.000 0.645 55 V HN 0.498 nan 8.190 nan 0.000 0.447 56 V N 0.143 120.102 119.914 0.075 0.000 2.407 56 V HA -0.263 3.858 4.120 0.002 0.000 0.248 56 V C 2.256 178.370 176.094 0.034 0.000 1.055 56 V CA 2.212 64.537 62.300 0.042 0.000 1.049 56 V CB -0.695 31.145 31.823 0.028 0.000 0.662 56 V HN 0.601 nan 8.190 nan 0.000 0.455 57 D N -1.352 119.063 120.400 0.025 0.000 2.144 57 D HA -0.144 4.497 4.640 0.002 0.000 0.200 57 D C 2.087 178.336 176.300 -0.084 0.000 0.978 57 D CA 1.180 55.154 54.000 -0.045 0.000 0.833 57 D CB -0.275 40.471 40.800 -0.089 0.000 0.961 57 D HN 0.531 nan 8.370 nan 0.000 0.470 58 H N 0.562 119.634 119.070 0.003 0.000 2.389 58 H HA 0.042 4.599 4.556 0.002 0.000 0.299 58 H C 2.101 177.427 175.328 -0.004 0.000 1.081 58 H CA 1.149 57.197 56.048 0.001 0.000 1.345 58 H CB 0.080 29.843 29.762 0.001 0.000 1.393 58 H HN 0.078 nan 8.280 nan 0.000 0.520 59 A N 1.546 124.429 122.820 0.104 0.000 1.883 59 A HA -0.210 4.111 4.320 0.002 0.000 0.217 59 A C 2.504 180.101 177.584 0.021 0.000 1.186 59 A CA 1.477 53.541 52.037 0.046 0.000 0.624 59 A CB -0.448 18.566 19.000 0.024 0.000 0.822 59 A HN 0.326 nan 8.150 nan 0.000 0.444 60 R N -1.108 119.396 120.500 0.007 0.000 2.081 60 R HA -0.121 4.220 4.340 0.002 0.000 0.235 60 R C 2.550 178.843 176.300 -0.011 0.000 1.131 60 R CA 1.438 57.534 56.100 -0.007 0.000 0.960 60 R CB -0.347 29.942 30.300 -0.017 0.000 0.856 60 R HN 0.596 nan 8.270 nan 0.000 0.436 61 R N 1.230 121.719 120.500 -0.017 0.000 2.083 61 R HA -0.141 4.200 4.340 0.002 0.000 0.237 61 R C 2.193 178.497 176.300 0.007 0.000 1.137 61 R CA 1.463 57.554 56.100 -0.015 0.000 0.951 61 R CB -0.320 29.962 30.300 -0.031 0.000 0.851 61 R HN 0.186 nan 8.270 nan 0.000 0.434 62 L N 0.900 122.137 121.223 0.024 0.000 2.083 62 L HA -0.211 4.130 4.340 0.002 0.000 0.209 62 L C 2.977 179.851 176.870 0.008 0.000 1.083 62 L CA 1.296 56.150 54.840 0.023 0.000 0.752 62 L CB -0.615 41.463 42.059 0.032 0.000 0.899 62 L HN 0.373 nan 8.230 nan 0.000 0.433 63 Q N 1.077 120.878 119.800 0.002 0.000 2.061 63 Q HA -0.247 4.094 4.340 0.002 0.000 0.204 63 Q C 2.105 178.101 176.000 -0.007 0.000 0.984 63 Q CA 1.788 57.587 55.803 -0.005 0.000 0.846 63 Q CB -0.017 28.717 28.738 -0.008 0.000 0.902 63 Q HN 0.485 nan 8.270 nan 0.000 0.421 64 K N 0.076 120.473 120.400 -0.006 0.000 2.147 64 K HA -0.147 4.174 4.320 0.002 0.000 0.205 64 K C 2.077 178.674 176.600 -0.005 0.000 1.049 64 K CA 1.237 57.520 56.287 -0.007 0.000 0.936 64 K CB -0.040 32.455 32.500 -0.009 0.000 0.722 64 K HN 0.364 nan 8.250 nan 0.000 0.446 65 Q N -0.519 119.280 119.800 -0.001 0.000 2.515 65 Q HA -0.016 4.325 4.340 0.002 0.000 0.212 65 Q C 0.751 176.749 176.000 -0.004 0.000 0.970 65 Q CA 0.630 56.434 55.803 0.001 0.000 0.941 65 Q CB 0.420 29.164 28.738 0.009 0.000 0.998 65 Q HN 0.568 nan 8.270 nan 0.000 0.518 66 G N 0.267 109.062 108.800 -0.008 0.000 2.144 66 G HA2 -0.262 3.700 3.960 0.002 0.000 0.218 66 G HA3 -0.262 3.700 3.960 0.002 0.000 0.218 66 G C 0.208 175.096 174.900 -0.020 0.000 0.988 66 G CA -0.165 44.927 45.100 -0.014 0.000 0.659 66 G HN 0.519 nan 8.290 nan 0.000 0.522 67 A N 0.014 122.825 122.820 -0.016 0.000 2.531 67 A HA 0.674 4.995 4.320 0.002 0.000 0.236 67 A C 1.647 179.212 177.584 -0.031 0.000 1.062 67 A CA 1.231 53.254 52.037 -0.023 0.000 0.760 67 A CB 0.465 19.458 19.000 -0.011 0.000 0.995 67 A HN 1.813 nan 8.150 nan 0.000 0.501 68 A N 1.994 124.788 122.820 -0.044 0.000 2.030 68 A HA 0.425 4.746 4.320 0.002 0.000 0.215 68 A C 0.889 178.446 177.584 -0.046 0.000 1.164 68 A CA 1.380 53.388 52.037 -0.047 0.000 0.697 68 A CB -0.472 18.491 19.000 -0.061 0.000 0.827 68 A HN 2.090 nan 8.150 nan 0.000 0.457 69 V N -3.990 115.897 119.914 -0.045 0.000 3.087 69 V HA 0.764 4.885 4.120 0.002 0.000 0.306 69 V C -1.212 174.864 176.094 -0.029 0.000 1.187 69 V CA -0.915 61.361 62.300 -0.041 0.000 0.999 69 V CB 1.700 33.491 31.823 -0.053 0.000 1.049 69 V HN -0.011 nan 8.190 nan 0.000 0.431 70 V N 2.096 121.993 119.914 -0.028 0.000 2.588 70 V HA 0.768 4.889 4.120 0.002 0.000 0.304 70 V C -0.072 176.002 176.094 -0.033 0.000 1.042 70 V CA -0.044 62.243 62.300 -0.022 0.000 0.877 70 V CB 1.789 33.604 31.823 -0.013 0.000 0.996 70 V HN 1.182 nan 8.190 nan 0.000 0.425 71 S N 4.240 119.914 115.700 -0.042 0.000 2.502 71 S HA 0.621 5.092 4.470 0.002 0.000 0.304 71 S C -0.904 173.656 174.600 -0.066 0.000 1.097 71 S CA -0.577 57.587 58.200 -0.059 0.000 1.045 71 S CB 1.297 64.446 63.200 -0.084 0.000 1.019 71 S HN 0.669 nan 8.310 nan 0.000 0.481 72 L N 6.307 127.492 121.223 -0.063 0.000 2.433 72 L HA 0.437 4.778 4.340 0.002 0.000 0.284 72 L C 0.079 176.899 176.870 -0.083 0.000 1.120 72 L CA 0.402 55.199 54.840 -0.072 0.000 0.879 72 L CB 0.187 42.205 42.059 -0.069 0.000 1.232 72 L HN 0.704 nan 8.230 nan 0.000 0.454 73 M N 5.642 125.183 119.600 -0.098 0.000 3.709 73 M HA 0.163 4.644 4.480 0.002 0.000 0.202 73 M C -0.611 175.642 176.300 -0.077 0.000 1.360 73 M CA 0.159 55.397 55.300 -0.103 0.000 1.600 73 M CB -0.771 31.738 32.600 -0.151 0.000 1.061 73 M HN 0.685 nan 8.290 nan 0.000 0.575 74 C N 0.093 119.343 119.300 -0.085 0.000 2.607 74 C HA 0.436 4.897 4.460 0.002 0.000 0.350 74 C C 1.616 176.518 174.990 -0.146 0.000 1.101 74 C CA -0.267 58.690 59.018 -0.103 0.000 1.282 74 C CB 1.110 28.763 27.740 -0.145 0.000 1.825 74 C HN 0.827 nan 8.230 nan 0.000 0.460 75 T N 2.403 116.900 114.554 -0.094 0.000 2.732 75 T HA -0.122 4.229 4.350 0.002 0.000 0.261 75 T C 1.941 176.295 174.700 -0.577 0.000 1.040 75 T CA 1.971 64.027 62.100 -0.072 0.000 1.145 75 T CB -0.337 68.676 68.868 0.242 0.000 0.866 75 T HN 0.946 nan 8.240 nan 0.000 0.427 76 S N 1.985 117.156 115.700 -0.882 0.000 2.402 76 S HA 0.014 4.485 4.470 0.002 0.000 0.229 76 S C 2.025 175.721 174.600 -1.507 0.000 1.021 76 S CA 0.409 57.516 58.200 -1.823 0.000 0.974 76 S CB -0.758 61.666 63.200 -1.292 0.000 0.800 76 S HN 0.180 nan 8.310 nan 0.000 0.484 77 L N 2.888 123.445 121.223 -1.111 0.000 2.131 77 L HA -0.008 4.333 4.340 0.002 0.000 0.210 77 L C 2.497 179.223 176.870 -0.241 0.000 1.092 77 L CA 1.918 56.278 54.840 -0.800 0.000 0.759 77 L CB -0.951 40.851 42.059 -0.427 0.000 0.903 77 L HN 0.622 nan 8.230 nan 0.000 0.435 78 S N -1.736 113.780 115.700 -0.307 0.000 2.503 78 S HA -0.030 4.441 4.470 0.002 0.000 0.217 78 S C 1.499 176.015 174.600 -0.140 0.000 0.999 78 S CA 0.386 58.506 58.200 -0.135 0.000 0.914 78 S CB -0.593 62.524 63.200 -0.138 0.000 0.782 78 S HN 0.468 nan 8.310 nan 0.000 0.520 79 F N 1.518 121.297 119.950 -0.285 0.000 2.720 79 F HA 0.386 4.914 4.527 0.002 0.000 0.301 79 F C 1.641 177.367 175.800 -0.124 0.000 1.103 79 F CA -1.354 56.362 58.000 -0.473 0.000 1.291 79 F CB -1.009 37.388 39.000 -1.005 0.000 1.086 79 F HN 0.203 nan 8.300 nan 0.000 0.592 80 Y N 1.116 121.286 120.300 -0.216 0.000 2.497 80 Y HA 0.199 4.752 4.550 0.005 0.000 0.292 80 Y C 1.564 177.494 175.900 0.049 0.000 1.137 80 Y CA 0.738 58.816 58.100 -0.037 0.000 1.285 80 Y CB -0.892 37.472 38.460 -0.160 0.000 0.991 80 Y HN 0.084 nan 8.280 nan 0.000 0.556 81 R N 0.742 121.016 120.500 -0.376 0.000 2.397 81 R HA 0.385 4.726 4.340 0.002 0.000 0.241 81 R C 0.416 176.702 176.300 -0.023 0.000 0.914 81 R CA 0.372 56.237 56.100 -0.391 0.000 1.071 81 R CB 0.501 30.304 30.300 -0.829 0.000 1.116 81 R HN 0.563 nan 8.270 nan 0.000 0.524 82 G N -0.252 108.645 108.800 0.161 0.000 2.592 82 G HA2 -0.170 3.791 3.960 0.002 0.000 0.684 82 G HA3 -0.170 3.791 3.960 0.002 0.000 0.684 82 G C 0.373 175.524 174.900 0.418 0.000 1.291 82 G CA -0.487 44.785 45.100 0.286 0.000 0.891 82 G HN 0.103 nan 8.290 nan 0.000 0.544 83 A N -0.364 122.687 122.820 0.384 0.000 1.898 83 A HA 0.360 4.681 4.320 0.002 0.000 0.216 83 A C 2.962 180.675 177.584 0.215 0.000 1.181 83 A CA 3.377 55.610 52.037 0.327 0.000 0.620 83 A CB -0.960 18.037 19.000 -0.006 0.000 0.819 83 A HN 2.487 nan 8.150 nan 0.000 0.442 84 A N -1.141 121.770 122.820 0.151 0.000 1.908 84 A HA -0.085 4.236 4.320 0.002 0.000 0.218 84 A C 2.046 179.709 177.584 0.131 0.000 1.181 84 A CA 1.688 53.791 52.037 0.111 0.000 0.627 84 A CB -0.705 18.349 19.000 0.090 0.000 0.818 84 A HN 0.710 nan 8.150 nan 0.000 0.445 85 F N 1.369 121.340 119.950 0.034 0.000 2.186 85 F HA -0.144 4.383 4.527 0.001 0.000 0.299 85 F C 1.930 177.741 175.800 0.018 0.000 1.090 85 F CA 1.707 59.705 58.000 -0.003 0.000 1.307 85 F CB -0.442 38.516 39.000 -0.070 0.000 1.019 85 F HN 0.347 nan 8.300 nan 0.000 0.489 86 N N 0.765 119.468 118.700 0.005 0.000 2.061 86 N HA -0.223 4.518 4.740 0.002 0.000 0.193 86 N C 1.872 177.312 175.510 -0.116 0.000 1.030 86 N CA 2.050 55.059 53.050 -0.067 0.000 0.856 86 N CB -0.571 38.027 38.487 0.184 0.000 1.023 86 N HN 0.355 nan 8.380 nan 0.000 0.424 87 A N 0.017 122.818 122.820 -0.031 0.000 1.898 87 A HA 0.130 4.451 4.320 0.002 0.000 0.216 87 A C 2.347 179.871 177.584 -0.100 0.000 1.181 87 A CA 1.856 53.869 52.037 -0.039 0.000 0.620 87 A CB -1.219 17.784 19.000 0.004 0.000 0.819 87 A HN 0.461 nan 8.150 nan 0.000 0.442 88 A N -0.619 122.119 122.820 -0.136 0.000 1.930 88 A HA 0.013 4.334 4.320 0.002 0.000 0.217 88 A C 2.110 179.556 177.584 -0.230 0.000 1.175 88 A CA 1.640 53.594 52.037 -0.138 0.000 0.627 88 A CB -0.571 18.388 19.000 -0.069 0.000 0.815 88 A HN 0.630 nan 8.150 nan 0.000 0.443 89 L N -0.087 120.854 121.223 -0.469 0.000 2.046 89 L HA -0.109 4.232 4.340 0.002 0.000 0.208 89 L C 2.442 179.175 176.870 -0.229 0.000 1.077 89 L CA 2.769 57.335 54.840 -0.457 0.000 0.747 89 L CB -1.054 40.538 42.059 -0.778 0.000 0.896 89 L HN 0.374 nan 8.230 nan 0.000 0.432 90 T N -1.161 113.279 114.554 -0.189 0.000 2.684 90 T HA -0.183 4.168 4.350 0.002 0.000 0.267 90 T C 1.971 176.625 174.700 -0.078 0.000 1.036 90 T CA 1.722 63.759 62.100 -0.106 0.000 1.148 90 T CB -0.475 68.349 68.868 -0.074 0.000 0.863 90 T HN 0.208 nan 8.240 nan 0.000 0.436 91 V N 1.627 121.495 119.914 -0.077 0.000 2.343 91 V HA -0.165 3.956 4.120 0.002 0.000 0.247 91 V C 2.880 178.946 176.094 -0.046 0.000 1.051 91 V CA 1.651 63.920 62.300 -0.052 0.000 1.036 91 V CB -1.199 30.598 31.823 -0.043 0.000 0.654 91 V HN 0.542 nan 8.190 nan 0.000 0.451 92 A N -0.530 122.255 122.820 -0.058 0.000 1.902 92 A HA -0.253 4.068 4.320 0.002 0.000 0.217 92 A C 2.230 179.795 177.584 -0.032 0.000 1.181 92 A CA 2.272 54.286 52.037 -0.039 0.000 0.623 92 A CB -0.486 18.490 19.000 -0.040 0.000 0.818 92 A HN 0.503 nan 8.150 nan 0.000 0.443 93 M N -1.496 118.078 119.600 -0.043 0.000 2.117 93 M HA -0.162 4.319 4.480 0.002 0.000 0.262 93 M C 2.375 178.660 176.300 -0.025 0.000 1.065 93 M CA 2.088 57.370 55.300 -0.030 0.000 1.114 93 M CB -0.282 32.295 32.600 -0.037 0.000 1.361 93 M HN 0.462 nan 8.290 nan 0.000 0.408 94 R N 0.690 121.172 120.500 -0.030 0.000 2.081 94 R HA -0.133 4.208 4.340 0.002 0.000 0.235 94 R C 1.819 178.107 176.300 -0.020 0.000 1.131 94 R CA 1.606 57.691 56.100 -0.025 0.000 0.960 94 R CB -0.089 30.195 30.300 -0.027 0.000 0.856 94 R HN 0.402 nan 8.270 nan 0.000 0.436 95 E N -0.489 119.700 120.200 -0.019 0.000 2.204 95 E HA -0.138 4.213 4.350 0.002 0.000 0.194 95 E C 1.723 178.316 176.600 -0.012 0.000 0.989 95 E CA 0.930 57.321 56.400 -0.014 0.000 0.824 95 E CB 0.012 29.704 29.700 -0.013 0.000 0.756 95 E HN 0.488 nan 8.360 nan 0.000 0.477 96 A N 0.929 123.742 122.820 -0.012 0.000 2.067 96 A HA -0.089 4.232 4.320 0.002 0.000 0.217 96 A C 2.242 179.820 177.584 -0.010 0.000 1.156 96 A CA 1.656 53.688 52.037 -0.009 0.000 0.683 96 A CB -0.215 18.782 19.000 -0.006 0.000 0.808 96 A HN 0.341 nan 8.150 nan 0.000 0.455 97 T N -6.324 108.223 114.554 -0.012 0.000 2.964 97 T HA 0.412 4.763 4.350 0.002 0.000 0.249 97 T C 1.460 176.152 174.700 -0.014 0.000 1.000 97 T CA 1.123 63.216 62.100 -0.012 0.000 0.992 97 T CB 0.087 68.948 68.868 -0.012 0.000 1.087 97 T HN 1.612 nan 8.240 nan 0.000 0.489 98 G N 1.709 110.500 108.800 -0.015 0.000 2.153 98 G HA2 -0.199 3.762 3.960 0.002 0.000 0.252 98 G HA3 -0.199 3.762 3.960 0.002 0.000 0.252 98 G C -0.116 174.773 174.900 -0.019 0.000 0.994 98 G CA 0.583 45.673 45.100 -0.016 0.000 0.698 98 G HN 0.662 nan 8.290 nan 0.000 0.521 99 L N -0.160 121.051 121.223 -0.020 0.000 2.322 99 L HA 0.527 4.868 4.340 0.002 0.000 0.269 99 L C -2.090 174.764 176.870 -0.027 0.000 1.012 99 L CA -2.692 52.134 54.840 -0.024 0.000 0.815 99 L CB 1.833 43.879 42.059 -0.023 0.000 1.295 99 L HN -0.198 nan 8.230 nan 0.000 0.438 100 P HA 0.055 nan 4.420 nan 0.000 0.267 100 P C -1.123 176.156 177.300 -0.036 0.000 1.209 100 P CA -0.126 62.953 63.100 -0.036 0.000 0.763 100 P CB 0.343 32.017 31.700 -0.043 0.000 0.816 101 C N 2.477 121.756 119.300 -0.035 0.000 2.707 101 C HA 0.832 5.293 4.460 0.002 0.000 0.313 101 C C 0.429 175.397 174.990 -0.036 0.000 1.209 101 C CA 0.028 59.025 59.018 -0.036 0.000 1.635 101 C CB 2.129 29.848 27.740 -0.036 0.000 2.206 101 C HN 0.566 nan 8.230 nan 0.000 0.485 102 T N 0.169 114.701 114.554 -0.037 0.000 2.731 102 T HA 0.836 5.187 4.350 0.002 0.000 0.300 102 T C -0.951 173.729 174.700 -0.032 0.000 1.283 102 T CA -0.051 62.032 62.100 -0.028 0.000 1.005 102 T CB 1.790 70.644 68.868 -0.023 0.000 1.420 102 T HN 0.973 nan 8.240 nan 0.000 0.503 103 T N -0.573 113.972 114.554 -0.015 0.000 2.883 103 T HA 0.441 4.792 4.350 0.002 0.000 0.296 103 T C 1.214 175.919 174.700 0.007 0.000 1.117 103 T CA -0.670 61.415 62.100 -0.024 0.000 1.006 103 T CB 1.432 70.277 68.868 -0.038 0.000 1.191 103 T HN 0.681 nan 8.240 nan 0.000 0.508 104 M N 1.183 120.778 119.600 -0.007 0.000 2.279 104 M HA -0.047 4.434 4.480 0.002 0.000 0.264 104 M C 1.887 178.234 176.300 0.079 0.000 1.062 104 M CA 1.582 56.901 55.300 0.032 0.000 1.099 104 M CB -0.426 32.181 32.600 0.011 0.000 1.394 104 M HN 0.746 nan 8.290 nan 0.000 0.426 105 S N -0.182 115.548 115.700 0.050 0.000 2.368 105 S HA -0.122 4.349 4.470 0.002 0.000 0.224 105 S C 1.714 176.447 174.600 0.222 0.000 1.029 105 S CA 1.859 60.114 58.200 0.091 0.000 0.988 105 S CB -0.394 62.719 63.200 -0.146 0.000 0.838 105 S HN 0.562 nan 8.310 nan 0.000 0.462 106 T N 2.372 117.033 114.554 0.179 0.000 2.788 106 T HA -0.057 4.294 4.350 0.002 0.000 0.268 106 T C 2.102 176.910 174.700 0.181 0.000 1.044 106 T CA 1.183 63.393 62.100 0.184 0.000 1.139 106 T CB -0.474 68.462 68.868 0.114 0.000 0.867 106 T HN 0.449 nan 8.240 nan 0.000 0.454 107 A N 1.471 124.391 122.820 0.167 0.000 1.883 107 A HA -0.098 4.223 4.320 0.002 0.000 0.217 107 A C 2.659 180.381 177.584 0.229 0.000 1.186 107 A CA 2.049 54.220 52.037 0.223 0.000 0.624 107 A CB -1.050 18.067 19.000 0.194 0.000 0.822 107 A HN 0.513 nan 8.150 nan 0.000 0.444 108 V N -2.145 117.879 119.914 0.183 0.000 2.548 108 V HA -0.111 4.010 4.120 0.002 0.000 0.249 108 V C 2.254 178.429 176.094 0.135 0.000 1.055 108 V CA 1.648 64.033 62.300 0.141 0.000 1.065 108 V CB -0.948 30.962 31.823 0.145 0.000 0.681 108 V HN 0.441 nan 8.190 nan 0.000 0.462 109 L N 0.684 122.018 121.223 0.186 0.000 2.017 109 L HA -0.122 4.219 4.340 0.002 0.000 0.208 109 L C 2.789 179.729 176.870 0.116 0.000 1.073 109 L CA 2.069 56.994 54.840 0.141 0.000 0.745 109 L CB -0.924 41.226 42.059 0.152 0.000 0.894 109 L HN 0.356 nan 8.230 nan 0.000 0.432 110 N N 0.389 119.194 118.700 0.175 0.000 2.120 110 N HA -0.133 4.608 4.740 0.002 0.000 0.188 110 N C 1.826 177.443 175.510 0.179 0.000 1.024 110 N CA 1.546 54.739 53.050 0.238 0.000 0.852 110 N CB -0.624 38.085 38.487 0.371 0.000 1.003 110 N HN 0.357 nan 8.380 nan 0.000 0.424 111 G N 1.124 109.946 108.800 0.037 0.000 2.402 111 G HA2 -0.138 3.823 3.960 0.002 0.000 0.216 111 G HA3 -0.138 3.823 3.960 0.002 0.000 0.216 111 G C 1.704 176.483 174.900 -0.202 0.000 1.162 111 G CA 0.331 45.225 45.100 -0.343 0.000 0.777 111 G HN 0.220 nan 8.290 nan 0.000 0.539 112 L N -0.244 120.933 121.223 -0.077 0.000 2.012 112 L HA -0.076 4.265 4.340 0.002 0.000 0.210 112 L C 3.178 180.027 176.870 -0.034 0.000 1.073 112 L CA 1.216 56.027 54.840 -0.048 0.000 0.748 112 L CB -0.322 41.734 42.059 -0.005 0.000 0.891 112 L HN 0.133 nan 8.230 nan 0.000 0.431 113 R N -0.223 120.275 120.500 -0.004 0.000 2.081 113 R HA -0.119 4.222 4.340 0.002 0.000 0.235 113 R C 2.440 178.744 176.300 0.008 0.000 1.131 113 R CA 1.259 57.365 56.100 0.011 0.000 0.960 113 R CB -0.547 29.774 30.300 0.036 0.000 0.856 113 R HN 0.353 nan 8.270 nan 0.000 0.436 114 A N 0.847 123.670 122.820 0.004 0.000 1.978 114 A HA -0.122 4.199 4.320 0.002 0.000 0.220 114 A C 1.868 179.424 177.584 -0.046 0.000 1.170 114 A CA 1.258 53.296 52.037 0.002 0.000 0.636 114 A CB -0.307 18.679 19.000 -0.024 0.000 0.810 114 A HN 0.221 nan 8.150 nan 0.000 0.448 115 L N -1.266 119.907 121.223 -0.083 0.000 2.628 115 L HA 0.272 4.613 4.340 0.002 0.000 0.229 115 L C 1.416 178.262 176.870 -0.040 0.000 1.137 115 L CA 0.376 55.169 54.840 -0.077 0.000 0.909 115 L CB 0.008 41.998 42.059 -0.116 0.000 1.137 115 L HN 0.525 nan 8.230 nan 0.000 0.470 116 G N 0.763 109.549 108.800 -0.023 0.000 2.221 116 G HA2 -0.241 3.720 3.960 0.002 0.000 0.265 116 G HA3 -0.241 3.720 3.960 0.002 0.000 0.265 116 G C 0.035 174.932 174.900 -0.006 0.000 1.041 116 G CA 0.102 45.197 45.100 -0.009 0.000 0.807 116 G HN 0.128 nan 8.290 nan 0.000 0.502 117 V N 0.094 120.001 119.914 -0.011 0.000 2.364 117 V HA 0.540 4.661 4.120 0.002 0.000 0.272 117 V C 1.235 177.329 176.094 0.001 0.000 1.036 117 V CA 0.368 62.667 62.300 -0.001 0.000 0.880 117 V CB 1.302 33.122 31.823 -0.006 0.000 0.991 117 V HN 0.486 nan 8.190 nan 0.000 0.460 118 R N 4.636 125.139 120.500 0.006 0.000 2.140 118 R HA 0.268 4.609 4.340 0.002 0.000 0.200 118 R C 0.873 177.175 176.300 0.003 0.000 1.069 118 R CA 0.641 56.742 56.100 0.000 0.000 1.088 118 R CB 0.312 30.611 30.300 -0.001 0.000 1.012 118 R HN 0.580 nan 8.270 nan 0.000 0.500 119 R N 0.560 121.068 120.500 0.012 0.000 2.202 119 R HA 0.365 4.706 4.340 0.002 0.000 0.334 119 R C -1.378 174.942 176.300 0.033 0.000 1.036 119 R CA -0.361 55.748 56.100 0.015 0.000 0.878 119 R CB 2.006 32.313 30.300 0.011 0.000 1.067 119 R HN 0.012 nan 8.270 nan 0.000 0.457 120 V N 3.040 122.972 119.914 0.030 0.000 2.483 120 V HA 0.594 4.715 4.120 0.002 0.000 0.297 120 V C -0.501 175.624 176.094 0.051 0.000 1.027 120 V CA -0.576 61.751 62.300 0.046 0.000 0.855 120 V CB 1.599 33.441 31.823 0.032 0.000 0.995 120 V HN 0.901 nan 8.190 nan 0.000 0.424 121 A N 7.429 130.301 122.820 0.086 0.000 2.388 121 A HA 0.742 5.063 4.320 0.002 0.000 0.257 121 A C -0.499 177.128 177.584 0.071 0.000 1.095 121 A CA -0.352 51.734 52.037 0.083 0.000 0.791 121 A CB 0.313 19.403 19.000 0.149 0.000 1.029 121 A HN 0.903 nan 8.150 nan 0.000 0.489 122 L N 1.788 123.044 121.223 0.055 0.000 2.296 122 L HA 0.629 4.970 4.340 0.002 0.000 0.286 122 L C 0.295 177.193 176.870 0.046 0.000 1.023 122 L CA -0.387 54.484 54.840 0.050 0.000 0.812 122 L CB 1.707 43.795 42.059 0.049 0.000 1.223 122 L HN 0.747 nan 8.230 nan 0.000 0.421 123 A N 2.292 125.132 122.820 0.034 0.000 2.323 123 A HA 0.720 5.041 4.320 0.002 0.000 0.305 123 A C -0.134 177.434 177.584 -0.026 0.000 1.275 123 A CA -0.415 51.630 52.037 0.014 0.000 0.804 123 A CB 1.154 20.165 19.000 0.017 0.000 1.152 123 A HN 0.697 nan 8.150 nan 0.000 0.487 124 T N -1.520 113.001 114.554 -0.055 0.000 2.887 124 T HA 0.678 5.029 4.350 0.002 0.000 0.292 124 T C 0.683 175.235 174.700 -0.247 0.000 1.087 124 T CA 0.104 62.086 62.100 -0.197 0.000 1.009 124 T CB 1.749 70.524 68.868 -0.155 0.000 1.203 124 T HN 1.177 nan 8.240 nan 0.000 0.518 125 A N 0.093 122.614 122.820 -0.499 0.000 2.218 125 A HA 0.370 4.691 4.320 0.002 0.000 0.209 125 A C 0.196 177.694 177.584 -0.143 0.000 1.168 125 A CA -0.159 51.699 52.037 -0.300 0.000 0.804 125 A CB -0.729 18.102 19.000 -0.281 0.000 0.834 125 A HN 0.773 nan 8.150 nan 0.000 0.482 126 Y N -0.047 120.301 120.300 0.079 0.000 2.392 126 Y HA 0.524 5.074 4.550 0.000 0.000 0.323 126 Y C 0.864 176.804 175.900 0.066 0.000 1.291 126 Y CA -1.304 56.848 58.100 0.086 0.000 1.345 126 Y CB 0.523 39.066 38.460 0.139 0.000 1.320 126 Y HN 0.262 nan 8.280 nan 0.000 0.518 127 I N -1.546 119.175 120.570 0.251 0.000 2.945 127 I HA 0.177 4.348 4.170 0.002 0.000 0.292 127 I C 0.224 176.432 176.117 0.151 0.000 1.093 127 I CA -0.573 60.814 61.300 0.146 0.000 1.336 127 I CB 0.668 38.718 38.000 0.084 0.000 1.435 127 I HN 0.541 nan 8.210 nan 0.000 0.593 128 D N 1.439 121.902 120.400 0.105 0.000 2.219 128 D HA -0.162 4.479 4.640 0.002 0.000 0.205 128 D C 1.457 177.814 176.300 0.095 0.000 0.970 128 D CA 1.343 55.403 54.000 0.099 0.000 0.851 128 D CB -0.221 40.621 40.800 0.070 0.000 0.943 128 D HN 0.771 nan 8.370 nan 0.000 0.488 129 D N 0.102 120.550 120.400 0.080 0.000 2.117 129 D HA -0.127 4.514 4.640 0.002 0.000 0.197 129 D C 1.986 178.355 176.300 0.115 0.000 0.987 129 D CA 0.686 54.734 54.000 0.081 0.000 0.829 129 D CB 0.069 40.903 40.800 0.058 0.000 0.961 129 D HN -0.017 nan 8.370 nan 0.000 0.460 130 V N 0.882 120.865 119.914 0.115 0.000 2.427 130 V HA -0.176 3.945 4.120 0.002 0.000 0.248 130 V C 2.174 178.376 176.094 0.180 0.000 1.051 130 V CA 1.554 63.930 62.300 0.127 0.000 1.048 130 V CB -0.631 31.157 31.823 -0.057 0.000 0.666 130 V HN 0.255 nan 8.190 nan 0.000 0.456 131 N N 0.364 119.182 118.700 0.196 0.000 2.166 131 N HA -0.179 4.562 4.740 0.002 0.000 0.186 131 N C 1.827 177.395 175.510 0.097 0.000 1.019 131 N CA 1.467 54.628 53.050 0.184 0.000 0.856 131 N CB -0.225 38.370 38.487 0.179 0.000 0.993 131 N HN 0.611 nan 8.380 nan 0.000 0.426 132 E N 0.666 120.922 120.200 0.094 0.000 2.077 132 E HA -0.087 4.264 4.350 0.002 0.000 0.193 132 E C 2.059 178.702 176.600 0.072 0.000 0.989 132 E CA 0.760 57.203 56.400 0.071 0.000 0.800 132 E CB -0.019 29.723 29.700 0.070 0.000 0.746 132 E HN 0.328 nan 8.360 nan 0.000 0.452 133 R N 0.326 120.898 120.500 0.120 0.000 2.092 133 R HA -0.123 4.218 4.340 0.002 0.000 0.231 133 R C 2.435 178.749 176.300 0.023 0.000 1.119 133 R CA 0.715 56.916 56.100 0.168 0.000 0.970 133 R CB -0.307 30.188 30.300 0.326 0.000 0.864 133 R HN 0.108 nan 8.270 nan 0.000 0.440 134 L N 0.860 121.936 121.223 -0.245 0.000 2.017 134 L HA -0.103 4.238 4.340 0.002 0.000 0.208 134 L C 2.236 178.978 176.870 -0.215 0.000 1.073 134 L CA 2.084 56.488 54.840 -0.727 0.000 0.745 134 L CB -0.792 40.874 42.059 -0.655 0.000 0.894 134 L HN 0.134 nan 8.230 nan 0.000 0.432 135 A N -0.432 122.341 122.820 -0.077 0.000 1.908 135 A HA -0.139 4.182 4.320 0.002 0.000 0.218 135 A C 2.451 180.037 177.584 0.003 0.000 1.181 135 A CA 2.052 54.077 52.037 -0.019 0.000 0.627 135 A CB -1.243 17.760 19.000 0.004 0.000 0.818 135 A HN 0.623 nan 8.150 nan 0.000 0.445 136 A N -1.199 121.638 122.820 0.029 0.000 1.902 136 A HA -0.019 4.302 4.320 0.002 0.000 0.217 136 A C 2.051 179.673 177.584 0.064 0.000 1.181 136 A CA 1.571 53.636 52.037 0.047 0.000 0.623 136 A CB -0.723 18.318 19.000 0.069 0.000 0.818 136 A HN 0.725 nan 8.150 nan 0.000 0.443 137 F N 0.778 120.695 119.950 -0.056 0.000 2.095 137 F HA -0.175 4.354 4.527 0.004 0.000 0.298 137 F C 1.889 177.661 175.800 -0.046 0.000 1.104 137 F CA 1.919 59.896 58.000 -0.038 0.000 1.232 137 F CB -0.342 38.620 39.000 -0.063 0.000 0.987 137 F HN 0.146 nan 8.300 nan 0.000 0.475 138 L N 0.075 121.261 121.223 -0.061 0.000 2.046 138 L HA -0.206 4.135 4.340 0.002 0.000 0.208 138 L C 2.835 179.609 176.870 -0.159 0.000 1.077 138 L CA 1.219 55.971 54.840 -0.146 0.000 0.747 138 L CB -1.313 40.732 42.059 -0.022 0.000 0.896 138 L HN 0.276 nan 8.230 nan 0.000 0.432 139 A N -0.154 122.609 122.820 -0.096 0.000 1.902 139 A HA -0.223 4.098 4.320 0.002 0.000 0.217 139 A C 2.169 179.692 177.584 -0.102 0.000 1.181 139 A CA 1.628 53.619 52.037 -0.076 0.000 0.623 139 A CB -0.460 18.516 19.000 -0.039 0.000 0.818 139 A HN 0.452 nan 8.150 nan 0.000 0.443 140 E N -0.296 119.825 120.200 -0.131 0.000 2.209 140 E HA -0.150 4.201 4.350 0.002 0.000 0.196 140 E C 0.879 177.368 176.600 -0.185 0.000 0.993 140 E CA 1.001 57.319 56.400 -0.137 0.000 0.819 140 E CB -0.009 29.612 29.700 -0.132 0.000 0.745 140 E HN 0.532 nan 8.360 nan 0.000 0.477 141 E N -0.069 119.965 120.200 -0.277 0.000 2.419 141 E HA 0.094 4.445 4.350 0.002 0.000 0.190 141 E C -0.110 176.399 176.600 -0.151 0.000 1.040 141 E CA -0.072 56.173 56.400 -0.259 0.000 0.900 141 E CB 0.773 30.216 29.700 -0.428 0.000 1.054 141 E HN -0.003 nan 8.360 nan 0.000 0.462 142 S N -0.103 115.529 115.700 -0.114 0.000 3.586 142 S HA -0.177 4.294 4.470 0.002 0.000 0.309 142 S C 0.324 174.889 174.600 -0.058 0.000 1.195 142 S CA 0.464 58.621 58.200 -0.071 0.000 0.895 142 S CB -1.687 61.480 63.200 -0.054 0.000 0.983 142 S HN 0.287 nan 8.310 nan 0.000 0.563 143 L N 0.253 121.435 121.223 -0.069 0.000 2.332 143 L HA 0.724 5.065 4.340 0.002 0.000 0.269 143 L C 0.259 177.107 176.870 -0.036 0.000 1.016 143 L CA -1.033 53.780 54.840 -0.045 0.000 0.809 143 L CB 1.345 43.379 42.059 -0.043 0.000 1.280 143 L HN 0.022 nan 8.230 nan 0.000 0.447 144 V N 1.679 121.581 119.914 -0.020 0.000 2.305 144 V HA 0.282 4.403 4.120 0.002 0.000 0.275 144 V C -2.332 173.757 176.094 -0.007 0.000 1.020 144 V CA -1.620 60.671 62.300 -0.015 0.000 0.811 144 V CB 1.147 32.962 31.823 -0.013 0.000 1.031 144 V HN 0.547 nan 8.190 nan 0.000 0.439 145 P HA 0.274 nan 4.420 nan 0.000 0.271 145 P C 0.516 177.816 177.300 -0.001 0.000 1.216 145 P CA 0.229 63.330 63.100 0.001 0.000 0.771 145 P CB 1.094 32.795 31.700 0.001 0.000 0.864 146 T N 0.133 114.688 114.554 0.002 0.000 2.312 146 T HA 0.453 4.804 4.350 0.002 0.000 0.175 146 T C 0.983 175.677 174.700 -0.009 0.000 0.727 146 T CA 0.069 62.162 62.100 -0.011 0.000 1.333 146 T CB -0.771 68.083 68.868 -0.024 0.000 2.928 146 T HN 0.311 nan 8.240 nan 0.000 0.403 150 S N 0.311 116.027 115.700 0.027 0.000 2.618 150 S HA 0.586 5.057 4.470 0.002 0.000 0.277 150 S C 0.363 174.972 174.600 0.015 0.000 1.138 150 S CA -0.960 57.253 58.200 0.021 0.000 0.844 150 S CB 1.713 64.948 63.200 0.058 0.000 1.127 150 S HN 0.493 nan 8.310 nan 0.000 0.474 151 L N 0.881 122.105 121.223 0.001 0.000 2.554 151 L HA 0.381 4.722 4.340 0.002 0.000 0.225 151 L C 1.678 178.561 176.870 0.022 0.000 1.104 151 L CA 0.344 55.186 54.840 0.003 0.000 0.866 151 L CB -0.610 41.440 42.059 -0.016 0.000 1.047 151 L HN 1.213 nan 8.230 nan 0.000 0.468 152 G N 1.845 110.672 108.800 0.045 0.000 2.273 152 G HA2 -0.284 3.677 3.960 0.002 0.000 0.280 152 G HA3 -0.284 3.677 3.960 0.002 0.000 0.280 152 G C 0.021 174.953 174.900 0.053 0.000 1.047 152 G CA 0.067 45.203 45.100 0.059 0.000 0.869 152 G HN 0.311 nan 8.290 nan 0.000 0.502 153 I N 0.335 120.940 120.570 0.058 0.000 2.392 153 I HA 0.449 4.620 4.170 0.002 0.000 0.295 153 I C 1.516 177.678 176.117 0.074 0.000 0.985 153 I CA 0.009 61.338 61.300 0.048 0.000 1.221 153 I CB 1.798 39.815 38.000 0.029 0.000 1.366 153 I HN 0.233 nan 8.210 nan 0.000 0.467 154 T N 0.266 114.846 114.554 0.043 0.000 3.003 154 T HA 0.198 4.549 4.350 0.002 0.000 0.261 154 T C 0.747 175.456 174.700 0.015 0.000 1.003 154 T CA -0.229 61.889 62.100 0.030 0.000 0.917 154 T CB 0.247 69.108 68.868 -0.011 0.000 1.084 154 T HN 0.626 nan 8.240 nan 0.000 0.522 155 G N 0.982 109.791 108.800 0.015 0.000 2.353 155 G HA2 0.474 4.435 3.960 0.002 0.000 0.284 155 G HA3 0.474 4.435 3.960 0.002 0.000 0.284 155 G C 0.877 175.788 174.900 0.018 0.000 1.172 155 G CA -0.458 44.647 45.100 0.008 0.000 0.854 155 G HN 0.112 nan 8.290 nan 0.000 0.485 156 V N 2.334 122.257 119.914 0.015 0.000 2.261 156 V HA -0.141 3.980 4.120 0.002 0.000 0.246 156 V C 2.776 178.879 176.094 0.015 0.000 1.047 156 V CA 2.112 64.424 62.300 0.021 0.000 1.015 156 V CB -0.409 31.423 31.823 0.014 0.000 0.642 156 V HN 0.671 nan 8.190 nan 0.000 0.446 157 E N 0.286 120.492 120.200 0.009 0.000 2.110 157 E HA -0.144 4.207 4.350 0.002 0.000 0.193 157 E C 2.223 178.827 176.600 0.007 0.000 0.988 157 E CA 1.420 57.824 56.400 0.007 0.000 0.804 157 E CB -0.676 29.027 29.700 0.004 0.000 0.745 157 E HN 0.563 nan 8.360 nan 0.000 0.458 158 A N 0.054 122.879 122.820 0.007 0.000 1.933 158 A HA -0.205 4.116 4.320 0.002 0.000 0.218 158 A C 2.174 179.761 177.584 0.006 0.000 1.175 158 A CA 1.665 53.705 52.037 0.006 0.000 0.628 158 A CB -0.469 18.536 19.000 0.007 0.000 0.814 158 A HN 0.235 nan 8.150 nan 0.000 0.444 159 M N -0.716 118.889 119.600 0.009 0.000 2.175 159 M HA -0.111 4.370 4.480 0.002 0.000 0.264 159 M C 2.382 178.683 176.300 0.002 0.000 1.063 159 M CA 1.290 56.593 55.300 0.005 0.000 1.119 159 M CB -0.272 32.335 32.600 0.011 0.000 1.377 159 M HN 0.462 nan 8.290 nan 0.000 0.415 160 A N 0.084 122.908 122.820 0.006 0.000 2.121 160 A HA -0.095 4.226 4.320 0.002 0.000 0.218 160 A C 2.027 179.612 177.584 0.001 0.000 1.154 160 A CA 1.169 53.209 52.037 0.004 0.000 0.679 160 A CB -0.524 18.480 19.000 0.006 0.000 0.795 160 A HN 0.444 nan 8.150 nan 0.000 0.458 161 R N -0.643 119.857 120.500 0.001 0.000 2.276 161 R HA 0.112 4.453 4.340 0.002 0.000 0.196 161 R C -0.211 176.088 176.300 -0.002 0.000 0.961 161 R CA 0.008 56.108 56.100 -0.000 0.000 1.024 161 R CB -0.028 30.272 30.300 0.001 0.000 0.940 161 R HN 0.320 nan 8.270 nan 0.000 0.480 162 V N 4.086 123.998 119.914 -0.003 0.000 2.521 162 V HA -0.052 4.069 4.120 0.002 0.000 0.286 162 V C 0.573 176.665 176.094 -0.004 0.000 1.034 162 V CA -0.243 62.054 62.300 -0.005 0.000 1.045 162 V CB 0.605 32.423 31.823 -0.009 0.000 0.974 162 V HN 0.281 nan 8.190 nan 0.000 0.480 163 D N 3.268 123.666 120.400 -0.003 0.000 2.354 163 D HA 0.083 4.724 4.640 0.002 0.000 0.247 163 D C 0.910 177.208 176.300 -0.003 0.000 1.138 163 D CA -0.337 53.661 54.000 -0.003 0.000 0.958 163 D CB 1.482 42.281 40.800 -0.002 0.000 1.144 163 D HN 0.402 nan 8.370 nan 0.000 0.458 164 T N 1.075 115.628 114.554 -0.002 0.000 2.684 164 T HA -0.153 4.198 4.350 0.002 0.000 0.267 164 T C 1.897 176.596 174.700 -0.002 0.000 1.036 164 T CA 2.138 64.237 62.100 -0.001 0.000 1.148 164 T CB -0.446 68.422 68.868 -0.000 0.000 0.863 164 T HN 0.657 nan 8.240 nan 0.000 0.436 165 A N 1.057 123.875 122.820 -0.002 0.000 1.969 165 A HA -0.100 4.221 4.320 0.002 0.000 0.218 165 A C 2.550 180.133 177.584 -0.001 0.000 1.169 165 A CA 1.940 53.976 52.037 -0.002 0.000 0.635 165 A CB -1.145 17.853 19.000 -0.002 0.000 0.810 165 A HN 0.472 nan 8.150 nan 0.000 0.445 166 T N 0.493 115.046 114.554 -0.001 0.000 2.746 166 T HA -0.083 4.268 4.350 0.002 0.000 0.267 166 T C 1.765 176.465 174.700 -0.001 0.000 1.039 166 T CA 1.504 63.603 62.100 -0.001 0.000 1.142 166 T CB -0.349 68.518 68.868 -0.002 0.000 0.866 166 T HN 0.393 nan 8.240 nan 0.000 0.444 167 L N 0.534 121.755 121.223 -0.003 0.000 2.109 167 L HA -0.041 4.300 4.340 0.002 0.000 0.207 167 L C 2.645 179.514 176.870 -0.001 0.000 1.086 167 L CA 0.664 55.501 54.840 -0.004 0.000 0.760 167 L CB -0.648 41.408 42.059 -0.004 0.000 0.910 167 L HN 0.129 nan 8.230 nan 0.000 0.437 168 V N 0.300 120.213 119.914 -0.001 0.000 2.287 168 V HA -0.347 3.774 4.120 0.002 0.000 0.248 168 V C 2.206 178.302 176.094 0.003 0.000 1.053 168 V CA 2.313 64.612 62.300 -0.003 0.000 1.027 168 V CB -0.504 31.315 31.823 -0.006 0.000 0.646 168 V HN 0.518 nan 8.190 nan 0.000 0.447 169 D N -0.423 119.981 120.400 0.006 0.000 2.144 169 D HA -0.194 4.447 4.640 0.002 0.000 0.199 169 D C 1.978 178.290 176.300 0.019 0.000 0.984 169 D CA 1.172 55.179 54.000 0.012 0.000 0.834 169 D CB -0.119 40.687 40.800 0.010 0.000 0.955 169 D HN 0.276 nan 8.370 nan 0.000 0.465 170 L N 0.061 121.293 121.223 0.013 0.000 2.012 170 L HA -0.152 4.189 4.340 0.002 0.000 0.210 170 L C 2.221 179.108 176.870 0.029 0.000 1.073 170 L CA 1.616 56.466 54.840 0.016 0.000 0.748 170 L CB -0.644 41.418 42.059 0.004 0.000 0.891 170 L HN 0.273 nan 8.230 nan 0.000 0.431 171 C N -1.934 117.381 119.300 0.025 0.000 2.429 171 C HA -0.124 4.337 4.460 0.002 0.000 0.277 171 C C 2.712 177.746 174.990 0.074 0.000 1.262 171 C CA 0.866 59.907 59.018 0.038 0.000 1.733 171 C CB -0.833 26.912 27.740 0.009 0.000 2.010 171 C HN 0.485 nan 8.230 nan 0.000 0.483 172 V N 0.852 120.800 119.914 0.057 0.000 2.295 172 V HA -0.215 3.906 4.120 0.002 0.000 0.246 172 V C 2.591 178.759 176.094 0.122 0.000 1.049 172 V CA 1.847 64.201 62.300 0.091 0.000 1.024 172 V CB -0.669 31.185 31.823 0.052 0.000 0.648 172 V HN 0.498 nan 8.190 nan 0.000 0.447 173 R N 0.052 120.598 120.500 0.076 0.000 2.081 173 R HA -0.105 4.236 4.340 0.002 0.000 0.235 173 R C 2.443 178.782 176.300 0.065 0.000 1.131 173 R CA 1.428 57.565 56.100 0.061 0.000 0.960 173 R CB -0.587 29.735 30.300 0.037 0.000 0.856 173 R HN 0.540 nan 8.270 nan 0.000 0.436 174 A N 0.696 123.563 122.820 0.079 0.000 1.902 174 A HA -0.190 4.131 4.320 0.002 0.000 0.217 174 A C 1.966 179.610 177.584 0.101 0.000 1.181 174 A CA 1.102 53.184 52.037 0.076 0.000 0.623 174 A CB -0.612 18.434 19.000 0.077 0.000 0.818 174 A HN 0.373 nan 8.150 nan 0.000 0.443 175 F N 0.667 120.617 119.950 -0.000 0.000 2.186 175 F HA -0.107 4.420 4.527 0.001 0.000 0.299 175 F C 2.185 177.985 175.800 -0.001 0.000 1.090 175 F CA 1.925 59.924 58.000 -0.001 0.000 1.307 175 F CB -0.047 38.952 39.000 -0.003 0.000 1.019 175 F HN 0.315 nan 8.300 nan 0.000 0.489 176 E N -0.002 120.224 120.200 0.043 0.000 2.268 176 E HA -0.137 4.214 4.350 0.002 0.000 0.195 176 E C 2.121 178.662 176.600 -0.100 0.000 0.995 176 E CA 0.608 56.982 56.400 -0.044 0.000 0.836 176 E CB -0.212 29.513 29.700 0.042 0.000 0.763 176 E HN 0.493 nan 8.360 nan 0.000 0.491 177 A N 0.741 123.514 122.820 -0.078 0.000 2.119 177 A HA 0.195 4.516 4.320 0.002 0.000 0.217 177 A C 1.298 178.810 177.584 -0.120 0.000 1.153 177 A CA 1.042 53.034 52.037 -0.074 0.000 0.692 177 A CB 0.250 19.230 19.000 -0.034 0.000 0.799 177 A HN 0.153 nan 8.150 nan 0.000 0.458 178 A N -0.505 122.184 122.820 -0.218 0.000 3.277 178 A HA 0.556 4.877 4.320 0.002 0.000 0.281 178 A C -2.221 175.053 177.584 -0.516 0.000 1.179 178 A CA -0.507 51.377 52.037 -0.255 0.000 0.879 178 A CB 0.474 19.379 19.000 -0.159 0.000 1.374 178 A HN 0.086 nan 8.150 nan 0.000 0.590 179 P HA -0.006 nan 4.420 nan 0.000 0.245 179 P C 0.082 177.069 177.300 -0.521 0.000 1.212 179 P CA 0.958 63.518 63.100 -0.899 0.000 0.774 179 P CB 0.111 31.560 31.700 -0.419 0.000 0.999 180 D N -1.828 118.397 120.400 -0.292 0.000 2.388 180 D HA 0.063 4.704 4.640 0.002 0.000 0.221 180 D C 0.103 176.373 176.300 -0.050 0.000 1.133 180 D CA -0.354 53.582 54.000 -0.106 0.000 0.831 180 D CB -0.462 40.299 40.800 -0.066 0.000 0.962 180 D HN -0.138 nan 8.370 nan 0.000 0.502 181 S N 0.509 116.157 115.700 -0.086 0.000 2.593 181 S HA 0.060 4.531 4.470 0.002 0.000 0.269 181 S C 0.754 175.475 174.600 0.202 0.000 1.334 181 S CA -0.466 57.771 58.200 0.061 0.000 1.015 181 S CB 1.285 64.531 63.200 0.076 0.000 0.912 181 S HN 0.126 nan 8.310 nan 0.000 0.541 182 D N 0.582 121.060 120.400 0.131 0.000 2.289 182 D HA 0.227 4.868 4.640 0.002 0.000 0.207 182 D C 0.951 177.308 176.300 0.095 0.000 0.966 182 D CA 0.685 54.745 54.000 0.101 0.000 0.868 182 D CB 0.168 40.998 40.800 0.048 0.000 0.943 182 D HN 0.642 nan 8.370 nan 0.000 0.514 183 G N -0.508 108.364 108.800 0.120 0.000 2.430 183 G HA2 0.510 4.471 3.960 0.002 0.000 0.300 183 G HA3 0.510 4.471 3.960 0.002 0.000 0.300 183 G C -1.810 173.143 174.900 0.089 0.000 1.330 183 G CA -0.816 44.318 45.100 0.056 0.000 0.813 183 G HN 0.005 nan 8.290 nan 0.000 0.487 184 I N 0.139 120.729 120.570 0.034 0.000 2.498 184 I HA 0.444 4.615 4.170 0.002 0.000 0.290 184 I C -1.027 175.105 176.117 0.026 0.000 1.032 184 I CA -0.852 60.478 61.300 0.050 0.000 1.073 184 I CB 2.250 40.269 38.000 0.032 0.000 1.251 184 I HN 0.399 nan 8.210 nan 0.000 0.426 185 L N 7.305 128.551 121.223 0.039 0.000 2.265 185 L HA 0.490 4.831 4.340 0.002 0.000 0.289 185 L C -1.056 175.836 176.870 0.036 0.000 1.033 185 L CA -0.404 54.458 54.840 0.037 0.000 0.814 185 L CB 1.208 43.297 42.059 0.050 0.000 1.203 185 L HN 0.504 nan 8.230 nan 0.000 0.423 186 L N 4.908 126.148 121.223 0.028 0.000 2.270 186 L HA 0.499 4.840 4.340 0.002 0.000 0.286 186 L C -0.222 176.659 176.870 0.018 0.000 1.059 186 L CA 0.514 55.362 54.840 0.013 0.000 0.839 186 L CB 0.784 42.849 42.059 0.011 0.000 1.221 186 L HN 0.704 nan 8.230 nan 0.000 0.431 187 S N 3.573 119.268 115.700 -0.008 0.000 2.437 187 S HA 0.813 5.284 4.470 0.002 0.000 0.305 187 S C -0.630 173.881 174.600 -0.148 0.000 1.109 187 S CA -0.059 58.161 58.200 0.032 0.000 1.099 187 S CB 0.375 63.691 63.200 0.193 0.000 1.004 187 S HN 0.917 nan 8.310 nan 0.000 0.475 188 S N 2.731 118.444 115.700 0.021 0.000 3.191 188 S HA 0.057 4.528 4.470 0.002 0.000 0.218 188 S C 0.445 175.080 174.600 0.059 0.000 0.430 188 S CA -0.113 58.111 58.200 0.040 0.000 0.685 188 S CB -1.134 61.974 63.200 -0.155 0.000 0.700 188 S HN 1.119 nan 8.310 nan 0.000 0.714 189 G N 2.490 111.345 108.800 0.092 0.000 2.776 189 G HA2 0.288 4.249 3.960 0.002 0.000 0.209 189 G HA3 0.288 4.249 3.960 0.002 0.000 0.209 189 G C 1.184 176.118 174.900 0.057 0.000 1.145 189 G CA 0.694 45.838 45.100 0.074 0.000 0.791 189 G HN 1.279 nan 8.290 nan 0.000 0.530 190 G N -0.016 108.813 108.800 0.049 0.000 2.838 190 G HA2 0.282 4.243 3.960 0.002 0.000 0.210 190 G HA3 0.282 4.243 3.960 0.002 0.000 0.210 190 G C 0.603 175.515 174.900 0.020 0.000 1.153 190 G CA -0.367 44.754 45.100 0.035 0.000 0.778 190 G HN 0.357 nan 8.290 nan 0.000 0.539 191 L N 0.866 122.097 121.223 0.012 0.000 2.375 191 L HA 0.414 4.755 4.340 0.002 0.000 0.271 191 L C -0.164 176.712 176.870 0.010 0.000 1.107 191 L CA -0.607 54.234 54.840 0.002 0.000 0.806 191 L CB 1.791 43.842 42.059 -0.014 0.000 1.146 191 L HN -0.078 nan 8.230 nan 0.000 0.447 192 L N 2.714 123.938 121.223 0.003 0.000 2.288 192 L HA 0.217 4.558 4.340 0.002 0.000 0.283 192 L C 0.887 177.757 176.870 0.001 0.000 1.072 192 L CA -0.102 54.737 54.840 -0.002 0.000 0.862 192 L CB 0.797 42.851 42.059 -0.008 0.000 1.245 192 L HN 0.761 nan 8.230 nan 0.000 0.432 193 T N -1.779 112.779 114.554 0.007 0.000 3.044 193 T HA 0.191 4.542 4.350 0.002 0.000 0.260 193 T C 1.471 176.191 174.700 0.034 0.000 1.019 193 T CA -0.181 61.931 62.100 0.020 0.000 0.921 193 T CB 0.175 69.061 68.868 0.031 0.000 1.053 193 T HN 0.356 nan 8.240 nan 0.000 0.533 194 L N 1.116 122.353 121.223 0.023 0.000 2.131 194 L HA -0.038 4.303 4.340 0.002 0.000 0.210 194 L C 2.076 179.022 176.870 0.128 0.000 1.092 194 L CA 1.385 56.269 54.840 0.073 0.000 0.759 194 L CB -0.375 41.675 42.059 -0.015 0.000 0.903 194 L HN 0.238 nan 8.230 nan 0.000 0.435 195 D N -0.377 120.063 120.400 0.067 0.000 2.289 195 D HA -0.012 4.629 4.640 0.002 0.000 0.207 195 D C 2.141 178.453 176.300 0.020 0.000 0.966 195 D CA 1.042 55.066 54.000 0.039 0.000 0.868 195 D CB 0.249 41.061 40.800 0.019 0.000 0.943 195 D HN 0.262 nan 8.370 nan 0.000 0.514 196 A N 0.704 123.537 122.820 0.023 0.000 1.897 196 A HA -0.061 4.260 4.320 0.002 0.000 0.215 196 A C 2.265 179.855 177.584 0.010 0.000 1.181 196 A CA 0.537 52.580 52.037 0.011 0.000 0.620 196 A CB -0.526 18.479 19.000 0.009 0.000 0.821 196 A HN 0.126 nan 8.150 nan 0.000 0.443 197 I N 0.643 121.232 120.570 0.031 0.000 2.091 197 I HA -0.194 3.977 4.170 0.002 0.000 0.239 197 I C -0.359 175.763 176.117 0.009 0.000 1.061 197 I CA 1.847 63.166 61.300 0.032 0.000 1.317 197 I CB -1.150 36.898 38.000 0.081 0.000 1.031 197 I HN 0.259 nan 8.210 nan 0.000 0.401 198 P HA -0.188 nan 4.420 nan 0.000 0.220 198 P C 1.317 178.597 177.300 -0.034 0.000 1.148 198 P CA 1.587 64.674 63.100 -0.022 0.000 0.803 198 P CB 0.025 31.696 31.700 -0.049 0.000 0.782 199 E N 0.486 120.668 120.200 -0.029 0.000 2.072 199 E HA -0.100 4.251 4.350 0.002 0.000 0.191 199 E C 1.956 178.531 176.600 -0.041 0.000 0.985 199 E CA 0.986 57.366 56.400 -0.032 0.000 0.801 199 E CB -1.210 28.476 29.700 -0.024 0.000 0.750 199 E HN -0.074 nan 8.360 nan 0.000 0.452 200 V N 1.192 121.080 119.914 -0.043 0.000 2.295 200 V HA -0.246 3.875 4.120 0.002 0.000 0.246 200 V C 2.186 178.221 176.094 -0.099 0.000 1.049 200 V CA 2.278 64.537 62.300 -0.067 0.000 1.024 200 V CB -0.580 31.206 31.823 -0.061 0.000 0.648 200 V HN 0.318 nan 8.190 nan 0.000 0.447 201 E N -0.168 119.982 120.200 -0.083 0.000 2.077 201 E HA -0.256 4.095 4.350 0.002 0.000 0.193 201 E C 2.438 178.986 176.600 -0.087 0.000 0.989 201 E CA 1.238 57.582 56.400 -0.094 0.000 0.800 201 E CB -0.219 29.442 29.700 -0.065 0.000 0.746 201 E HN 0.456 nan 8.360 nan 0.000 0.452 202 R N 1.167 121.628 120.500 -0.066 0.000 2.073 202 R HA -0.136 4.205 4.340 0.002 0.000 0.234 202 R C 2.242 178.507 176.300 -0.059 0.000 1.134 202 R CA 1.460 57.527 56.100 -0.055 0.000 0.952 202 R CB 0.012 30.285 30.300 -0.045 0.000 0.850 202 R HN 0.045 nan 8.270 nan 0.000 0.433 203 R N -0.173 120.288 120.500 -0.064 0.000 2.090 203 R HA -0.009 4.332 4.340 0.002 0.000 0.228 203 R C 2.176 178.428 176.300 -0.080 0.000 1.110 203 R CA 1.170 57.235 56.100 -0.058 0.000 0.973 203 R CB 0.005 30.277 30.300 -0.046 0.000 0.869 203 R HN 0.300 nan 8.270 nan 0.000 0.440 204 L N -1.652 119.484 121.223 -0.145 0.000 2.515 204 L HA 0.279 4.620 4.340 0.002 0.000 0.223 204 L C 1.177 177.914 176.870 -0.221 0.000 1.079 204 L CA 0.372 55.066 54.840 -0.243 0.000 0.857 204 L CB 0.274 42.024 42.059 -0.515 0.000 1.050 204 L HN 0.400 nan 8.230 nan 0.000 0.476 205 G N 1.571 110.274 108.800 -0.162 0.000 2.153 205 G HA2 -0.242 3.719 3.960 0.002 0.000 0.252 205 G HA3 -0.242 3.719 3.960 0.002 0.000 0.252 205 G C 0.158 174.980 174.900 -0.129 0.000 0.994 205 G CA 0.379 45.412 45.100 -0.112 0.000 0.698 205 G HN 0.306 nan 8.290 nan 0.000 0.521 206 V N -3.212 116.575 119.914 -0.212 0.000 2.864 206 V HA 0.968 5.089 4.120 0.002 0.000 0.314 206 V C -2.210 173.793 176.094 -0.152 0.000 1.073 206 V CA -2.494 59.698 62.300 -0.181 0.000 0.956 206 V CB 2.383 34.050 31.823 -0.260 0.000 1.023 206 V HN 0.107 nan 8.190 nan 0.000 0.435 207 P HA 0.395 nan 4.420 nan 0.000 0.277 207 P C -0.866 176.383 177.300 -0.084 0.000 1.240 207 P CA -0.235 62.812 63.100 -0.088 0.000 0.798 207 P CB 1.586 33.237 31.700 -0.081 0.000 0.979 208 V N 2.649 122.520 119.914 -0.072 0.000 2.495 208 V HA 0.267 4.388 4.120 0.002 0.000 0.298 208 V C 0.195 176.255 176.094 -0.056 0.000 1.031 208 V CA -0.748 61.522 62.300 -0.050 0.000 0.871 208 V CB 2.102 33.906 31.823 -0.033 0.000 0.988 208 V HN 0.254 nan 8.190 nan 0.000 0.432 209 V N 3.717 123.602 119.914 -0.047 0.000 2.370 209 V HA 0.524 4.645 4.120 0.002 0.000 0.283 209 V C 0.172 176.267 176.094 0.001 0.000 1.023 209 V CA -0.124 62.141 62.300 -0.059 0.000 0.857 209 V CB 1.762 33.539 31.823 -0.075 0.000 0.985 209 V HN 0.880 nan 8.190 nan 0.000 0.443 210 S N 3.027 118.744 115.700 0.028 0.000 2.472 210 S HA 0.384 4.855 4.470 0.002 0.000 0.303 210 S C 1.238 175.897 174.600 0.097 0.000 1.099 210 S CA -0.322 57.916 58.200 0.064 0.000 1.077 210 S CB 1.891 65.137 63.200 0.077 0.000 1.031 210 S HN 0.733 nan 8.310 nan 0.000 0.487 211 S N 3.085 118.846 115.700 0.101 0.000 2.369 211 S HA -0.145 4.326 4.470 0.002 0.000 0.225 211 S C 2.113 176.801 174.600 0.146 0.000 1.043 211 S CA 2.088 60.363 58.200 0.125 0.000 1.074 211 S CB -0.710 62.565 63.200 0.126 0.000 0.962 211 S HN 0.794 nan 8.310 nan 0.000 0.433 212 S N 1.444 117.235 115.700 0.152 0.000 2.348 212 S HA -0.018 4.453 4.470 0.002 0.000 0.221 212 S C -0.895 173.927 174.600 0.371 0.000 1.033 212 S CA 1.244 59.573 58.200 0.215 0.000 1.010 212 S CB -1.193 62.120 63.200 0.188 0.000 0.891 212 S HN 0.266 nan 8.310 nan 0.000 0.442 213 P HA 0.004 nan 4.420 nan 0.000 0.215 213 P C 1.431 179.076 177.300 0.575 0.000 1.153 213 P CA 1.589 64.983 63.100 0.490 0.000 0.853 213 P CB -0.236 31.714 31.700 0.418 0.000 0.788 214 A N -0.172 122.837 122.820 0.315 0.000 1.933 214 A HA -0.088 4.233 4.320 0.002 0.000 0.218 214 A C 2.493 180.295 177.584 0.362 0.000 1.175 214 A CA 2.037 54.225 52.037 0.252 0.000 0.628 214 A CB -1.909 17.161 19.000 0.117 0.000 0.814 214 A HN 0.275 nan 8.150 nan 0.000 0.444 215 G N -1.106 107.848 108.800 0.256 0.000 2.440 215 G HA2 -0.202 3.759 3.960 0.002 0.000 0.218 215 G HA3 -0.202 3.759 3.960 0.002 0.000 0.218 215 G C 1.382 176.332 174.900 0.083 0.000 1.154 215 G CA 1.146 46.312 45.100 0.111 0.000 0.767 215 G HN 0.445 nan 8.290 nan 0.000 0.552 216 F N -0.833 119.257 119.950 0.234 0.000 2.102 216 F HA 0.037 4.564 4.527 -0.001 0.000 0.298 216 F C 2.411 178.441 175.800 0.384 0.000 1.105 216 F CA 1.246 59.406 58.000 0.268 0.000 1.239 216 F CB -0.473 38.716 39.000 0.316 0.000 0.991 216 F HN 0.300 nan 8.300 nan 0.000 0.474 217 W N 1.608 123.234 121.300 0.543 0.000 2.338 217 W HA -0.283 4.377 4.660 0.000 0.000 0.304 217 W C 2.170 178.786 176.519 0.163 0.000 1.212 217 W CA 2.228 59.803 57.345 0.385 0.000 1.264 217 W CB -0.579 28.896 29.460 0.024 0.000 1.142 217 W HN 0.146 nan 8.180 nan 0.000 0.512 218 D N -0.314 120.185 120.400 0.166 0.000 2.149 218 D HA -0.140 4.501 4.640 0.002 0.000 0.201 218 D C 2.240 178.451 176.300 -0.149 0.000 0.972 218 D CA 2.015 55.942 54.000 -0.122 0.000 0.835 218 D CB -0.455 40.433 40.800 0.147 0.000 0.966 218 D HN 0.120 nan 8.370 nan 0.000 0.476 219 A N -0.119 122.672 122.820 -0.049 0.000 1.898 219 A HA -0.078 4.243 4.320 0.002 0.000 0.216 219 A C 2.430 179.955 177.584 -0.099 0.000 1.181 219 A CA 1.419 53.420 52.037 -0.060 0.000 0.620 219 A CB -0.765 18.221 19.000 -0.023 0.000 0.819 219 A HN 0.218 nan 8.150 nan 0.000 0.442 220 V N 0.235 120.073 119.914 -0.126 0.000 2.427 220 V HA -0.236 3.885 4.120 0.002 0.000 0.248 220 V C 2.614 178.568 176.094 -0.234 0.000 1.051 220 V CA 2.103 64.272 62.300 -0.218 0.000 1.048 220 V CB -0.849 30.734 31.823 -0.400 0.000 0.666 220 V HN 0.685 nan 8.190 nan 0.000 0.456 221 R N 0.021 120.314 120.500 -0.345 0.000 2.094 221 R HA -0.184 4.157 4.340 0.002 0.000 0.239 221 R C 2.331 178.493 176.300 -0.230 0.000 1.137 221 R CA 1.879 57.750 56.100 -0.382 0.000 0.943 221 R CB -0.372 29.537 30.300 -0.651 0.000 0.850 221 R HN 0.430 nan 8.270 nan 0.000 0.433 222 L N 0.380 121.487 121.223 -0.193 0.000 2.201 222 L HA -0.091 4.250 4.340 0.002 0.000 0.212 222 L C 2.438 179.245 176.870 -0.105 0.000 1.105 222 L CA 1.137 55.901 54.840 -0.127 0.000 0.775 222 L CB -0.422 41.577 42.059 -0.101 0.000 0.913 222 L HN 0.397 nan 8.230 nan 0.000 0.440 223 A N -0.499 122.252 122.820 -0.116 0.000 2.121 223 A HA 0.012 4.333 4.320 0.002 0.000 0.218 223 A C 1.750 179.280 177.584 -0.090 0.000 1.154 223 A CA 0.985 52.961 52.037 -0.103 0.000 0.679 223 A CB -0.650 18.276 19.000 -0.124 0.000 0.795 223 A HN 0.557 nan 8.150 nan 0.000 0.458 224 G N -2.292 106.451 108.800 -0.094 0.000 2.179 224 G HA2 -0.169 3.792 3.960 0.002 0.000 0.257 224 G HA3 -0.169 3.792 3.960 0.002 0.000 0.257 224 G C 0.970 175.837 174.900 -0.056 0.000 1.010 224 G CA 0.660 45.717 45.100 -0.073 0.000 0.736 224 G HN 1.357 nan 8.290 nan 0.000 0.513 225 G N -0.766 107.998 108.800 -0.059 0.000 2.887 225 G HA2 0.518 4.479 3.960 0.002 0.000 0.211 225 G HA3 0.518 4.479 3.960 0.002 0.000 0.211 225 G C 1.557 176.447 174.900 -0.017 0.000 1.152 225 G CA 1.407 46.485 45.100 -0.037 0.000 0.769 225 G HN 1.936 nan 8.290 nan 0.000 0.541 226 G N -0.266 108.521 108.800 -0.022 0.000 2.198 226 G HA2 0.090 4.051 3.960 0.002 0.000 0.260 226 G HA3 0.090 4.051 3.960 0.002 0.000 0.260 226 G C 0.567 175.502 174.900 0.058 0.000 1.025 226 G CA 0.346 45.453 45.100 0.012 0.000 0.769 226 G HN 1.365 nan 8.290 nan 0.000 0.507 227 A N -0.400 122.455 122.820 0.057 0.000 2.498 227 A HA 0.555 4.876 4.320 0.002 0.000 0.239 227 A C 0.648 178.401 177.584 0.283 0.000 1.068 227 A CA 0.469 52.586 52.037 0.135 0.000 0.766 227 A CB 0.460 19.516 19.000 0.092 0.000 1.003 227 A HN 0.262 nan 8.150 nan 0.000 0.497 228 K N 0.888 121.472 120.400 0.307 0.000 2.203 228 K HA 0.645 4.966 4.320 0.002 0.000 0.251 228 K C 0.131 176.910 176.600 0.299 0.000 0.944 228 K CA -0.303 56.189 56.287 0.342 0.000 0.829 228 K CB 1.913 34.541 32.500 0.214 0.000 1.125 228 K HN 0.798 nan 8.250 nan 0.000 0.430 229 A N 2.582 125.504 122.820 0.170 0.000 2.332 229 A HA 0.350 4.671 4.320 0.002 0.000 0.258 229 A C 0.222 177.747 177.584 -0.099 0.000 1.087 229 A CA -0.399 51.449 52.037 -0.316 0.000 0.802 229 A CB 0.296 18.916 19.000 -0.632 0.000 1.042 229 A HN 0.516 nan 8.150 nan 0.000 0.489 230 R N 0.763 121.188 120.500 -0.124 0.000 2.698 230 R HA 0.169 4.510 4.340 0.002 0.000 0.266 230 R C -2.308 173.985 176.300 -0.011 0.000 1.026 230 R CA -1.074 55.021 56.100 -0.008 0.000 1.102 230 R CB -0.516 29.818 30.300 0.057 0.000 0.978 230 R HN 0.568 nan 8.270 nan 0.000 0.436 231 P HA 0.127 nan 4.420 nan 0.000 0.276 231 P C 0.263 177.345 177.300 -0.363 0.000 1.244 231 P CA -0.063 62.960 63.100 -0.128 0.000 0.801 231 P CB 0.748 32.396 31.700 -0.086 0.000 1.006 232 G N 0.202 108.819 108.800 -0.304 0.000 2.144 232 G HA2 -0.253 3.708 3.960 0.002 0.000 0.218 232 G HA3 -0.253 3.708 3.960 0.002 0.000 0.218 232 G C 0.093 174.700 174.900 -0.488 0.000 0.988 232 G CA -0.197 44.662 45.100 -0.401 0.000 0.659 232 G HN 0.526 nan 8.290 nan 0.000 0.522 233 Y N 0.752 121.006 120.300 -0.077 0.000 2.555 233 Y HA 0.477 5.028 4.550 0.002 0.000 0.259 233 Y C 1.505 177.479 175.900 0.123 0.000 1.179 233 Y CA 0.392 58.446 58.100 -0.077 0.000 1.230 233 Y CB 0.993 39.240 38.460 -0.356 0.000 1.146 233 Y HN 1.016 nan 8.280 nan 0.000 0.526 234 G N -0.001 108.922 108.800 0.205 0.000 2.459 234 G HA2 -0.136 3.825 3.960 0.002 0.000 0.685 234 G HA3 -0.136 3.825 3.960 0.002 0.000 0.685 234 G C -0.022 174.954 174.900 0.126 0.000 1.303 234 G CA -0.998 44.195 45.100 0.156 0.000 0.907 234 G HN 0.177 nan 8.290 nan 0.000 0.632 235 R N -0.327 120.186 120.500 0.021 0.000 2.127 235 R HA -0.097 4.244 4.340 0.002 0.000 0.238 235 R C 2.749 178.994 176.300 -0.091 0.000 1.134 235 R CA 1.712 57.799 56.100 -0.022 0.000 0.975 235 R CB -0.251 30.019 30.300 -0.050 0.000 0.865 235 R HN 0.484 nan 8.270 nan 0.000 0.447 236 L N 0.120 121.209 121.223 -0.223 0.000 2.013 236 L HA -0.184 4.157 4.340 0.002 0.000 0.212 236 L C 1.642 178.193 176.870 -0.531 0.000 1.073 236 L CA 1.844 56.340 54.840 -0.574 0.000 0.753 236 L CB -0.326 41.175 42.059 -0.930 0.000 0.890 236 L HN 0.029 nan 8.230 nan 0.000 0.432 237 F N -0.731 119.182 119.950 -0.062 0.000 2.219 237 F HA -0.049 4.479 4.527 0.002 0.000 0.294 237 F C 2.154 178.015 175.800 0.101 0.000 1.086 237 F CA 0.946 59.006 58.000 0.100 0.000 1.330 237 F CB -0.489 38.580 39.000 0.115 0.000 1.047 237 F HN 0.065 nan 8.300 nan 0.000 0.495 238 D N -0.047 120.491 120.400 0.230 0.000 2.317 238 D HA -0.063 4.578 4.640 0.002 0.000 0.211 238 D C 0.619 176.979 176.300 0.100 0.000 0.966 238 D CA 0.645 54.732 54.000 0.145 0.000 0.876 238 D CB -0.371 40.482 40.800 0.090 0.000 0.927 238 D HN 0.367 nan 8.370 nan 0.000 0.519 239 E N 0.446 120.692 120.200 0.077 0.000 2.452 239 E HA 0.209 4.560 4.350 0.002 0.000 0.293 239 E C -0.197 176.459 176.600 0.094 0.000 1.535 239 E CA -0.121 56.314 56.400 0.059 0.000 1.816 239 E CB 0.297 30.008 29.700 0.019 0.000 1.494 239 E HN -0.114 nan 8.360 nan 0.000 0.464 240 S N 0.000 115.772 115.700 0.119 0.000 2.498 240 S HA 0.000 4.471 4.470 0.002 0.000 0.327 240 S CA 0.000 58.278 58.200 0.131 0.000 1.107 240 S CB 0.000 63.315 63.200 0.191 0.000 0.593 240 S HN 0.000 nan 8.310 nan 0.000 0.517