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 1xq9_1_B DATA FIRST_RESID 10 DATA SEQUENCE TTYTLVLLRH GESTWNKENK FTGWTDVPLS EKGEEEAIAA GKYLKEKNFK DATA SEQUENCE FDVVYTSVLK RAICTAWNVL KTADLLHVPV VKTWRLNERH YGSLQGLNKS DATA SEQUENCE ETAKKYGEEQ VKIWRRSYDI PPPKLDKEDN RWPGHNVVYK NVPKDALPFT DATA SEQUENCE ECLKDTVERV LPFWFDHIAP DILANKKVMV AAHGNSLRGL VKHLDNLSEA DATA SEQUENCE DVLELNIPTG VPLVYELDEN LKPIKHYYLL DSEELKKKMD 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 10 T HA 0.000 nan 4.350 nan 0.000 0.228 10 T C 0.000 174.609 174.700 -0.152 0.000 1.109 10 T CA 0.000 62.024 62.100 -0.126 0.000 1.349 10 T CB 0.000 68.776 68.868 -0.154 0.000 0.612 11 T N 0.961 115.361 114.554 -0.257 0.000 3.449 11 T HA 0.541 4.890 4.350 -0.002 0.000 0.387 11 T C -0.135 174.441 174.700 -0.207 0.000 1.222 11 T CA -0.055 61.928 62.100 -0.195 0.000 1.008 11 T CB -0.501 68.281 68.868 -0.143 0.000 1.688 11 T HN 1.106 nan 8.240 nan 0.000 0.542 12 Y N -1.261 119.085 120.300 0.077 0.000 2.696 12 Y HA -0.133 4.416 4.550 -0.001 0.000 0.037 12 Y C -0.245 175.733 175.900 0.130 0.000 1.904 12 Y CA -0.554 57.607 58.100 0.102 0.000 1.277 12 Y CB -1.893 36.628 38.460 0.102 0.000 1.935 12 Y HN 0.772 nan 8.280 nan 0.000 0.281 13 T N 5.182 119.919 114.554 0.304 0.000 2.815 13 T HA 0.544 4.893 4.350 -0.002 0.000 0.289 13 T C -0.745 174.135 174.700 0.300 0.000 1.000 13 T CA -0.686 61.584 62.100 0.282 0.000 0.958 13 T CB 1.143 70.177 68.868 0.276 0.000 0.944 13 T HN 0.410 nan 8.240 nan 0.000 0.442 14 L N 5.853 127.243 121.223 0.279 0.000 2.313 14 L HA 0.848 5.186 4.340 -0.002 0.000 0.283 14 L C -0.565 176.434 176.870 0.215 0.000 1.013 14 L CA -0.791 54.198 54.840 0.248 0.000 0.816 14 L CB 1.391 43.585 42.059 0.224 0.000 1.236 14 L HN 0.432 nan 8.230 nan 0.000 0.419 15 V N 6.174 126.210 119.914 0.203 0.000 2.513 15 V HA 0.646 4.765 4.120 -0.002 0.000 0.299 15 V C -1.243 174.860 176.094 0.015 0.000 1.035 15 V CA -0.554 61.801 62.300 0.092 0.000 0.889 15 V CB 1.677 33.538 31.823 0.063 0.000 0.988 15 V HN 0.688 nan 8.190 nan 0.000 0.440 16 L N 6.881 128.102 121.223 -0.003 0.000 2.307 16 L HA 0.679 5.018 4.340 -0.002 0.000 0.284 16 L C -0.466 176.391 176.870 -0.022 0.000 1.023 16 L CA -0.434 54.394 54.840 -0.019 0.000 0.810 16 L CB 1.243 43.291 42.059 -0.019 0.000 1.231 16 L HN 0.769 nan 8.230 nan 0.000 0.423 17 L N 4.115 125.314 121.223 -0.040 0.000 2.376 17 L HA 0.539 4.877 4.340 -0.002 0.000 0.275 17 L C -0.278 176.568 176.870 -0.040 0.000 0.987 17 L CA -0.307 54.513 54.840 -0.033 0.000 0.828 17 L CB 1.290 43.315 42.059 -0.056 0.000 1.249 17 L HN 0.608 nan 8.230 nan 0.000 0.409 18 R N 4.408 124.885 120.500 -0.039 0.000 2.265 18 R HA 0.320 4.658 4.340 -0.002 0.000 0.319 18 R C -0.394 175.830 176.300 -0.127 0.000 1.006 18 R CA -0.582 55.454 56.100 -0.106 0.000 0.880 18 R CB 0.507 30.743 30.300 -0.107 0.000 1.077 18 R HN 0.861 nan 8.270 nan 0.000 0.454 19 H N 2.385 121.383 119.070 -0.120 0.000 3.016 19 H HA 0.024 4.578 4.556 -0.002 0.000 0.345 19 H C 0.154 175.456 175.328 -0.045 0.000 1.066 19 H CA 0.229 56.216 56.048 -0.101 0.000 1.390 19 H CB 0.425 30.086 29.762 -0.169 0.000 1.344 19 H HN 0.748 nan 8.280 nan 0.000 0.605 20 G N 1.877 110.747 108.800 0.117 0.000 2.712 20 G HA2 0.049 4.007 3.960 -0.002 0.000 0.258 20 G HA3 0.049 4.007 3.960 -0.002 0.000 0.258 20 G C -0.170 174.847 174.900 0.195 0.000 1.241 20 G CA -0.190 44.967 45.100 0.095 0.000 0.923 20 G HN 0.923 nan 8.290 nan 0.000 0.548 21 E N -1.056 119.214 120.200 0.117 0.000 2.436 21 E HA 0.277 4.626 4.350 -0.002 0.000 0.262 21 E C 0.609 177.283 176.600 0.123 0.000 1.063 21 E CA 0.112 56.588 56.400 0.126 0.000 0.944 21 E CB 0.562 30.307 29.700 0.075 0.000 0.950 21 E HN 0.452 nan 8.360 nan 0.000 0.444 22 S N 1.320 117.089 115.700 0.116 0.000 2.694 22 S HA 0.097 4.565 4.470 -0.002 0.000 0.278 22 S C 1.268 175.907 174.600 0.065 0.000 1.152 22 S CA -0.108 58.119 58.200 0.044 0.000 1.010 22 S CB 0.984 64.184 63.200 -0.001 0.000 1.104 22 S HN 0.755 nan 8.310 nan 0.000 0.547 23 T N -2.881 111.698 114.554 0.042 0.000 3.007 23 T HA -0.050 4.299 4.350 -0.002 0.000 0.270 23 T C 0.834 175.699 174.700 0.276 0.000 1.107 23 T CA 0.602 62.772 62.100 0.118 0.000 1.118 23 T CB -0.506 68.427 68.868 0.108 0.000 0.889 23 T HN 0.652 nan 8.240 nan 0.000 0.506 24 W N 1.897 123.187 121.300 -0.016 0.000 3.256 24 W HA 0.437 5.096 4.660 -0.002 0.000 0.269 24 W C 1.932 178.419 176.519 -0.053 0.000 1.310 24 W CA -1.272 56.054 57.345 -0.031 0.000 1.673 24 W CB -0.858 28.584 29.460 -0.031 0.000 1.115 24 W HN 0.311 nan 8.180 nan 0.000 0.686 25 N N 1.008 119.802 118.700 0.156 0.000 2.270 25 N HA -0.169 4.569 4.740 -0.002 0.000 0.181 25 N C 1.702 177.224 175.510 0.021 0.000 1.016 25 N CA 1.424 54.509 53.050 0.060 0.000 0.870 25 N CB -0.194 38.330 38.487 0.061 0.000 0.979 25 N HN 0.106 nan 8.380 nan 0.000 0.431 26 K N 0.402 120.827 120.400 0.042 0.000 2.155 26 K HA -0.021 4.298 4.320 -0.002 0.000 0.203 26 K C 0.859 177.447 176.600 -0.020 0.000 1.052 26 K CA 1.046 57.342 56.287 0.015 0.000 0.948 26 K CB 0.049 32.570 32.500 0.034 0.000 0.728 26 K HN 0.262 nan 8.250 nan 0.000 0.448 27 E N 0.361 120.539 120.200 -0.037 0.000 2.479 27 E HA 0.047 4.395 4.350 -0.002 0.000 0.193 27 E C -0.434 176.060 176.600 -0.176 0.000 1.049 27 E CA -0.220 56.109 56.400 -0.118 0.000 0.870 27 E CB 0.294 29.875 29.700 -0.200 0.000 0.944 27 E HN 0.269 nan 8.360 nan 0.000 0.492 28 N N 2.003 120.612 118.700 -0.151 0.000 2.710 28 N HA -0.188 4.550 4.740 -0.002 0.000 0.249 28 N C -0.957 174.343 175.510 -0.349 0.000 1.059 28 N CA 1.133 54.046 53.050 -0.228 0.000 0.720 28 N CB -0.928 37.443 38.487 -0.193 0.000 0.983 28 N HN 0.271 nan 8.380 nan 0.000 0.544 29 K N 0.199 120.401 120.400 -0.331 0.000 2.183 29 K HA 0.305 4.624 4.320 -0.002 0.000 0.274 29 K C 0.129 176.630 176.600 -0.165 0.000 1.009 29 K CA -0.478 55.580 56.287 -0.382 0.000 0.888 29 K CB 0.609 32.577 32.500 -0.887 0.000 1.078 29 K HN -0.054 nan 8.250 nan 0.000 0.459 30 F N 1.564 121.476 119.950 -0.064 0.000 2.495 30 F HA -0.049 4.476 4.527 -0.003 0.000 0.365 30 F C 2.018 177.833 175.800 0.024 0.000 1.090 30 F CA 0.207 58.114 58.000 -0.155 0.000 1.235 30 F CB 0.784 39.649 39.000 -0.225 0.000 1.119 30 F HN 0.686 nan 8.300 nan 0.000 0.562 31 T N 0.215 114.848 114.554 0.131 0.000 2.980 31 T HA 0.436 4.785 4.350 -0.002 0.000 0.239 31 T C 1.601 176.387 174.700 0.144 0.000 1.011 31 T CA 0.554 62.795 62.100 0.236 0.000 1.171 31 T CB -0.670 68.298 68.868 0.166 0.000 0.873 31 T HN 0.939 nan 8.240 nan 0.000 0.431 32 G N 1.047 109.926 108.800 0.130 0.000 2.622 32 G HA2 -0.299 3.660 3.960 -0.002 0.000 0.307 32 G HA3 -0.299 3.660 3.960 -0.002 0.000 0.307 32 G C 0.424 175.468 174.900 0.240 0.000 1.226 32 G CA 0.452 45.737 45.100 0.308 0.000 0.997 32 G HN 0.515 nan 8.290 nan 0.000 0.551 33 W N 2.523 123.720 121.300 -0.173 0.000 3.180 33 W HA 0.353 5.012 4.660 -0.002 0.000 0.254 33 W C 1.638 178.118 176.519 -0.065 0.000 1.318 33 W CA 0.761 58.047 57.345 -0.099 0.000 1.608 33 W CB -0.860 28.570 29.460 -0.050 0.000 1.124 33 W HN 0.421 nan 8.180 nan 0.000 0.694 34 T N 1.226 115.842 114.554 0.104 0.000 2.793 34 T HA -0.106 4.242 4.350 -0.002 0.000 0.289 34 T C 0.008 174.621 174.700 -0.145 0.000 0.956 34 T CA 0.031 62.122 62.100 -0.015 0.000 1.177 34 T CB 0.431 69.262 68.868 -0.063 0.000 0.897 34 T HN -0.127 nan 8.240 nan 0.000 0.533 35 D N 4.254 124.575 120.400 -0.132 0.000 2.600 35 D HA 0.158 4.797 4.640 -0.002 0.000 0.226 35 D C 0.314 176.454 176.300 -0.266 0.000 1.119 35 D CA -0.382 53.517 54.000 -0.169 0.000 1.051 35 D CB -0.439 40.285 40.800 -0.126 0.000 1.106 35 D HN 0.393 nan 8.370 nan 0.000 0.491 36 V N 1.205 120.903 119.914 -0.360 0.000 2.539 36 V HA 0.718 4.837 4.120 -0.002 0.000 0.292 36 V C -2.342 173.576 176.094 -0.293 0.000 1.045 36 V CA -1.879 60.145 62.300 -0.460 0.000 0.945 36 V CB 1.361 32.693 31.823 -0.819 0.000 0.993 36 V HN 0.152 nan 8.190 nan 0.000 0.464 37 P HA 0.295 nan 4.420 nan 0.000 0.274 37 P C -0.064 177.159 177.300 -0.129 0.000 1.237 37 P CA -0.537 62.466 63.100 -0.162 0.000 0.793 37 P CB 0.699 32.325 31.700 -0.122 0.000 0.977 38 L N 0.976 122.137 121.223 -0.103 0.000 2.514 38 L HA 0.006 4.345 4.340 -0.002 0.000 0.280 38 L C 1.516 178.372 176.870 -0.024 0.000 1.223 38 L CA 0.315 55.122 54.840 -0.056 0.000 0.864 38 L CB 0.105 42.143 42.059 -0.035 0.000 1.118 38 L HN 0.565 nan 8.230 nan 0.000 0.494 39 S N 1.786 117.490 115.700 0.006 0.000 2.624 39 S HA 0.096 4.565 4.470 -0.002 0.000 0.263 39 S C 0.877 175.489 174.600 0.020 0.000 1.287 39 S CA -0.678 57.534 58.200 0.020 0.000 0.990 39 S CB 1.288 64.511 63.200 0.038 0.000 0.950 39 S HN 0.596 nan 8.310 nan 0.000 0.561 40 E N 0.696 120.909 120.200 0.021 0.000 2.204 40 E HA -0.094 4.255 4.350 -0.002 0.000 0.195 40 E C 1.751 178.366 176.600 0.026 0.000 0.990 40 E CA 0.960 57.373 56.400 0.022 0.000 0.821 40 E CB -0.285 29.427 29.700 0.020 0.000 0.750 40 E HN 0.790 nan 8.360 nan 0.000 0.477 41 K N 0.036 120.453 120.400 0.029 0.000 2.007 41 K HA -0.081 4.238 4.320 -0.002 0.000 0.206 41 K C 2.150 178.772 176.600 0.036 0.000 1.047 41 K CA 1.334 57.639 56.287 0.031 0.000 0.937 41 K CB -0.433 32.086 32.500 0.030 0.000 0.718 41 K HN 0.115 nan 8.250 nan 0.000 0.438 42 G N 1.216 110.041 108.800 0.042 0.000 2.529 42 G HA2 -0.371 3.587 3.960 -0.002 0.000 0.219 42 G HA3 -0.371 3.587 3.960 -0.002 0.000 0.219 42 G C 1.335 176.263 174.900 0.047 0.000 1.177 42 G CA 1.481 46.613 45.100 0.053 0.000 0.773 42 G HN 0.479 nan 8.290 nan 0.000 0.573 43 E N 0.095 120.318 120.200 0.038 0.000 2.086 43 E HA -0.192 4.156 4.350 -0.002 0.000 0.200 43 E C 2.350 178.978 176.600 0.046 0.000 1.012 43 E CA 1.699 58.124 56.400 0.042 0.000 0.812 43 E CB -0.238 29.484 29.700 0.037 0.000 0.743 43 E HN 0.618 nan 8.360 nan 0.000 0.453 44 E N -0.080 120.144 120.200 0.040 0.000 2.107 44 E HA -0.200 4.149 4.350 -0.002 0.000 0.191 44 E C 1.896 178.521 176.600 0.042 0.000 0.982 44 E CA 0.925 57.348 56.400 0.039 0.000 0.809 44 E CB 0.001 29.720 29.700 0.032 0.000 0.756 44 E HN 0.371 nan 8.360 nan 0.000 0.459 45 E N 0.261 120.486 120.200 0.042 0.000 2.097 45 E HA -0.226 4.122 4.350 -0.002 0.000 0.196 45 E C 2.019 178.649 176.600 0.049 0.000 1.000 45 E CA 1.090 57.517 56.400 0.045 0.000 0.804 45 E CB -0.152 29.572 29.700 0.040 0.000 0.740 45 E HN 0.282 nan 8.360 nan 0.000 0.454 46 A N 1.049 123.898 122.820 0.048 0.000 1.933 46 A HA -0.176 4.142 4.320 -0.002 0.000 0.218 46 A C 2.141 179.754 177.584 0.048 0.000 1.175 46 A CA 1.119 53.184 52.037 0.047 0.000 0.628 46 A CB -0.535 18.495 19.000 0.050 0.000 0.814 46 A HN 0.160 nan 8.150 nan 0.000 0.444 47 I N -0.564 120.035 120.570 0.048 0.000 2.353 47 I HA -0.209 3.960 4.170 -0.002 0.000 0.248 47 I C 2.925 179.074 176.117 0.054 0.000 1.119 47 I CA 0.803 62.129 61.300 0.044 0.000 1.417 47 I CB -0.363 37.660 38.000 0.039 0.000 1.078 47 I HN 0.360 nan 8.210 nan 0.000 0.421 48 A N 1.129 123.985 122.820 0.061 0.000 1.845 48 A HA -0.179 4.140 4.320 -0.002 0.000 0.215 48 A C 2.622 180.282 177.584 0.126 0.000 1.195 48 A CA 1.887 53.970 52.037 0.077 0.000 0.616 48 A CB -1.093 17.952 19.000 0.074 0.000 0.832 48 A HN 0.386 nan 8.150 nan 0.000 0.443 49 A N -0.645 122.247 122.820 0.121 0.000 1.929 49 A HA -0.148 4.171 4.320 -0.002 0.000 0.221 49 A C 2.437 180.100 177.584 0.132 0.000 1.211 49 A CA 2.675 54.785 52.037 0.121 0.000 0.657 49 A CB -1.604 17.437 19.000 0.068 0.000 0.827 49 A HN 0.941 nan 8.150 nan 0.000 0.462 50 G N -0.660 108.201 108.800 0.103 0.000 2.402 50 G HA2 -0.209 3.749 3.960 -0.002 0.000 0.216 50 G HA3 -0.209 3.749 3.960 -0.002 0.000 0.216 50 G C 1.566 176.533 174.900 0.112 0.000 1.162 50 G CA 1.410 46.569 45.100 0.099 0.000 0.777 50 G HN 0.648 nan 8.290 nan 0.000 0.539 51 K N -0.267 120.193 120.400 0.100 0.000 2.147 51 K HA -0.050 4.268 4.320 -0.002 0.000 0.205 51 K C 1.952 178.631 176.600 0.133 0.000 1.049 51 K CA 1.016 57.352 56.287 0.081 0.000 0.936 51 K CB -0.616 31.906 32.500 0.036 0.000 0.722 51 K HN 0.487 nan 8.250 nan 0.000 0.446 52 Y N 0.094 120.426 120.300 0.054 0.000 2.243 52 Y HA -0.063 4.486 4.550 -0.003 0.000 0.293 52 Y C 1.708 177.668 175.900 0.100 0.000 1.124 52 Y CA 0.796 58.937 58.100 0.069 0.000 1.159 52 Y CB 0.174 38.669 38.460 0.059 0.000 1.008 52 Y HN -0.041 nan 8.280 nan 0.000 0.527 53 L N 0.457 121.847 121.223 0.277 0.000 2.012 53 L HA -0.292 4.047 4.340 -0.002 0.000 0.210 53 L C 2.509 179.547 176.870 0.280 0.000 1.073 53 L CA 1.702 56.673 54.840 0.218 0.000 0.748 53 L CB -0.528 41.615 42.059 0.141 0.000 0.891 53 L HN 0.138 nan 8.230 nan 0.000 0.431 54 K N 0.435 120.951 120.400 0.192 0.000 2.032 54 K HA -0.233 4.085 4.320 -0.002 0.000 0.209 54 K C 1.939 178.622 176.600 0.139 0.000 1.048 54 K CA 1.803 58.170 56.287 0.132 0.000 0.927 54 K CB -0.030 32.521 32.500 0.086 0.000 0.712 54 K HN 0.329 nan 8.250 nan 0.000 0.441 55 E N -0.080 120.220 120.200 0.167 0.000 2.265 55 E HA -0.152 4.197 4.350 -0.002 0.000 0.196 55 E C 1.192 177.900 176.600 0.179 0.000 0.996 55 E CA 0.959 57.441 56.400 0.137 0.000 0.832 55 E CB 0.195 29.944 29.700 0.083 0.000 0.756 55 E HN 0.091 nan 8.360 nan 0.000 0.491 56 K N 0.293 120.860 120.400 0.279 0.000 2.387 56 K HA 0.074 4.393 4.320 -0.002 0.000 0.198 56 K C -0.124 176.520 176.600 0.072 0.000 1.022 56 K CA -0.025 56.400 56.287 0.230 0.000 1.128 56 K CB 0.279 33.014 32.500 0.392 0.000 0.853 56 K HN -0.030 nan 8.250 nan 0.000 0.523 57 N N 0.073 118.820 118.700 0.078 0.000 2.754 57 N HA -0.216 4.522 4.740 -0.002 0.000 0.248 57 N C -1.341 174.084 175.510 -0.142 0.000 1.093 57 N CA 0.244 53.277 53.050 -0.028 0.000 0.699 57 N CB -1.564 36.882 38.487 -0.068 0.000 1.016 57 N HN 0.094 nan 8.380 nan 0.000 0.552 58 F N 0.903 120.787 119.950 -0.110 0.000 2.472 58 F HA 0.305 4.831 4.527 -0.002 0.000 0.364 58 F C 1.277 176.796 175.800 -0.468 0.000 1.090 58 F CA 0.195 58.033 58.000 -0.269 0.000 1.188 58 F CB 0.703 39.544 39.000 -0.265 0.000 1.105 58 F HN -0.151 nan 8.300 nan 0.000 0.536 59 K N 3.990 124.170 120.400 -0.368 0.000 2.221 59 K HA 0.600 4.918 4.320 -0.002 0.000 0.243 59 K C -1.264 174.960 176.600 -0.627 0.000 0.968 59 K CA -0.790 55.266 56.287 -0.385 0.000 0.846 59 K CB 2.157 34.574 32.500 -0.138 0.000 1.141 59 K HN 0.318 nan 8.250 nan 0.000 0.434 60 F N -0.068 119.927 119.950 0.075 0.000 2.565 60 F HA 0.236 4.761 4.527 -0.002 0.000 0.313 60 F C 0.816 176.621 175.800 0.008 0.000 1.091 60 F CA -0.866 57.159 58.000 0.043 0.000 0.915 60 F CB 1.638 40.644 39.000 0.010 0.000 1.208 60 F HN 0.460 nan 8.300 nan 0.000 0.453 61 D N 0.441 120.955 120.400 0.190 0.000 2.305 61 D HA 0.181 4.819 4.640 -0.002 0.000 0.206 61 D C -0.272 176.047 176.300 0.032 0.000 0.974 61 D CA 1.119 55.178 54.000 0.098 0.000 0.871 61 D CB 0.630 41.479 40.800 0.082 0.000 0.947 61 D HN 0.109 nan 8.370 nan 0.000 0.516 62 V N 0.259 120.182 119.914 0.016 0.000 3.012 62 V HA 0.379 4.498 4.120 -0.002 0.000 0.307 62 V C -0.828 175.123 176.094 -0.238 0.000 1.166 62 V CA -0.957 61.253 62.300 -0.150 0.000 0.974 62 V CB 2.865 34.552 31.823 -0.226 0.000 1.040 62 V HN -0.309 nan 8.190 nan 0.000 0.428 63 V N 3.355 123.057 119.914 -0.353 0.000 2.495 63 V HA 0.554 4.672 4.120 -0.002 0.000 0.298 63 V C -1.360 174.449 176.094 -0.474 0.000 1.031 63 V CA -0.696 61.391 62.300 -0.354 0.000 0.871 63 V CB 1.815 33.486 31.823 -0.253 0.000 0.988 63 V HN 0.736 nan 8.190 nan 0.000 0.432 64 Y N 2.230 122.500 120.300 -0.050 0.000 2.377 64 Y HA 0.733 5.282 4.550 -0.003 0.000 0.339 64 Y C 0.482 176.354 175.900 -0.046 0.000 1.011 64 Y CA -0.292 57.812 58.100 0.008 0.000 1.093 64 Y CB 2.273 40.804 38.460 0.118 0.000 1.201 64 Y HN 0.659 nan 8.280 nan 0.000 0.455 65 T N 0.720 115.334 114.554 0.100 0.000 2.762 65 T HA 0.520 4.868 4.350 -0.002 0.000 0.301 65 T C -0.369 174.294 174.700 -0.062 0.000 1.299 65 T CA -0.503 61.594 62.100 -0.004 0.000 1.005 65 T CB 0.734 69.584 68.868 -0.031 0.000 1.377 65 T HN 0.686 nan 8.240 nan 0.000 0.504 66 S N 0.178 115.855 115.700 -0.039 0.000 2.552 66 S HA 0.397 4.866 4.470 -0.002 0.000 0.271 66 S C 1.344 175.892 174.600 -0.087 0.000 1.168 66 S CA 0.287 58.444 58.200 -0.072 0.000 1.026 66 S CB 0.179 63.399 63.200 0.034 0.000 1.120 66 S HN 1.199 nan 8.310 nan 0.000 0.514 67 V N -1.883 117.962 119.914 -0.116 0.000 3.542 67 V HA 0.450 4.569 4.120 -0.002 0.000 0.296 67 V C -0.334 175.677 176.094 -0.138 0.000 1.364 67 V CA -0.370 61.856 62.300 -0.124 0.000 1.118 67 V CB -0.776 30.966 31.823 -0.135 0.000 0.972 67 V HN 0.497 nan 8.190 nan 0.000 0.430 68 L N 2.318 123.478 121.223 -0.104 0.000 2.289 68 L HA 0.461 4.800 4.340 -0.002 0.000 0.285 68 L C 1.485 178.296 176.870 -0.098 0.000 1.049 68 L CA -0.130 54.648 54.840 -0.103 0.000 0.804 68 L CB 1.534 43.542 42.059 -0.085 0.000 1.195 68 L HN 0.449 nan 8.230 nan 0.000 0.428 69 K N 3.359 123.679 120.400 -0.133 0.000 2.362 69 K HA -0.100 4.219 4.320 -0.002 0.000 0.200 69 K C 1.373 177.876 176.600 -0.161 0.000 1.046 69 K CA 0.941 57.144 56.287 -0.139 0.000 0.952 69 K CB -0.019 32.395 32.500 -0.142 0.000 0.753 69 K HN 0.593 nan 8.250 nan 0.000 0.466 70 R N 0.423 120.789 120.500 -0.223 0.000 2.189 70 R HA 0.078 4.416 4.340 -0.002 0.000 0.218 70 R C 1.895 177.990 176.300 -0.343 0.000 1.074 70 R CA 1.044 56.955 56.100 -0.315 0.000 0.991 70 R CB -0.235 29.776 30.300 -0.481 0.000 0.883 70 R HN 0.239 nan 8.270 nan 0.000 0.457 71 A N 1.977 124.614 122.820 -0.306 0.000 1.887 71 A HA 0.137 4.455 4.320 -0.002 0.000 0.212 71 A C 2.215 179.736 177.584 -0.105 0.000 1.198 71 A CA 0.397 52.295 52.037 -0.231 0.000 0.628 71 A CB -0.194 18.648 19.000 -0.263 0.000 0.847 71 A HN 0.213 nan 8.150 nan 0.000 0.449 72 I N -0.005 120.515 120.570 -0.084 0.000 2.286 72 I HA -0.308 3.861 4.170 -0.002 0.000 0.248 72 I C 2.285 178.410 176.117 0.013 0.000 1.115 72 I CA 1.007 62.283 61.300 -0.040 0.000 1.392 72 I CB -0.678 37.287 38.000 -0.059 0.000 1.065 72 I HN 0.339 nan 8.210 nan 0.000 0.418 73 C N 0.496 119.789 119.300 -0.011 0.000 2.422 73 C HA -0.126 4.332 4.460 -0.002 0.000 0.279 73 C C 3.017 178.072 174.990 0.108 0.000 1.305 73 C CA 1.283 60.336 59.018 0.059 0.000 1.757 73 C CB -1.278 26.462 27.740 0.000 0.000 1.962 73 C HN 0.520 nan 8.230 nan 0.000 0.499 74 T N 1.398 115.975 114.554 0.040 0.000 2.701 74 T HA -0.100 4.249 4.350 -0.002 0.000 0.263 74 T C 2.241 176.962 174.700 0.034 0.000 1.040 74 T CA 1.688 63.809 62.100 0.036 0.000 1.147 74 T CB -0.523 68.353 68.868 0.015 0.000 0.865 74 T HN 0.638 nan 8.240 nan 0.000 0.426 75 A N 2.097 124.927 122.820 0.017 0.000 1.859 75 A HA -0.210 4.109 4.320 -0.002 0.000 0.218 75 A C 2.131 179.744 177.584 0.050 0.000 1.209 75 A CA 1.941 53.978 52.037 -0.000 0.000 0.639 75 A CB -1.448 17.548 19.000 -0.007 0.000 0.835 75 A HN 0.751 nan 8.150 nan 0.000 0.450 76 W N 0.985 122.252 121.300 -0.056 0.000 2.301 76 W HA -0.290 4.369 4.660 -0.002 0.000 0.325 76 W C 1.866 178.375 176.519 -0.017 0.000 1.250 76 W CA 2.446 59.768 57.345 -0.038 0.000 1.261 76 W CB -0.609 28.827 29.460 -0.039 0.000 1.157 76 W HN 0.435 nan 8.180 nan 0.000 0.473 77 N N 0.442 119.202 118.700 0.100 0.000 2.069 77 N HA -0.188 4.550 4.740 -0.002 0.000 0.191 77 N C 1.724 177.190 175.510 -0.074 0.000 1.031 77 N CA 2.415 55.468 53.050 0.005 0.000 0.852 77 N CB -1.077 37.463 38.487 0.088 0.000 1.018 77 N HN 0.054 nan 8.380 nan 0.000 0.423 78 V N 1.541 121.434 119.914 -0.035 0.000 2.255 78 V HA -0.217 3.901 4.120 -0.002 0.000 0.247 78 V C 2.325 178.391 176.094 -0.047 0.000 1.051 78 V CA 1.427 63.721 62.300 -0.010 0.000 1.018 78 V CB -0.682 31.148 31.823 0.012 0.000 0.641 78 V HN 0.271 nan 8.190 nan 0.000 0.445 79 L N -0.428 120.719 121.223 -0.127 0.000 2.083 79 L HA -0.195 4.144 4.340 -0.002 0.000 0.209 79 L C 2.572 179.275 176.870 -0.279 0.000 1.083 79 L CA 1.821 56.555 54.840 -0.177 0.000 0.752 79 L CB -0.653 41.261 42.059 -0.240 0.000 0.899 79 L HN 0.337 nan 8.230 nan 0.000 0.433 80 K N 0.091 120.224 120.400 -0.447 0.000 2.001 80 K HA -0.150 4.169 4.320 -0.002 0.000 0.208 80 K C 2.038 178.532 176.600 -0.177 0.000 1.048 80 K CA 1.913 57.956 56.287 -0.407 0.000 0.932 80 K CB -0.050 32.156 32.500 -0.491 0.000 0.715 80 K HN 0.169 nan 8.250 nan 0.000 0.437 81 T N 0.374 114.859 114.554 -0.116 0.000 2.833 81 T HA -0.110 4.238 4.350 -0.002 0.000 0.269 81 T C 1.665 176.357 174.700 -0.013 0.000 1.054 81 T CA 1.345 63.422 62.100 -0.039 0.000 1.135 81 T CB -0.143 68.722 68.868 -0.004 0.000 0.869 81 T HN 0.374 nan 8.240 nan 0.000 0.466 82 A N 0.416 123.232 122.820 -0.008 0.000 2.238 82 A HA 0.327 4.646 4.320 -0.002 0.000 0.210 82 A C 0.663 178.256 177.584 0.015 0.000 1.179 82 A CA 0.308 52.362 52.037 0.028 0.000 0.827 82 A CB -0.140 18.903 19.000 0.072 0.000 0.856 82 A HN 0.401 nan 8.150 nan 0.000 0.488 83 D N -1.531 118.857 120.400 -0.020 0.000 2.760 83 D HA -0.124 4.514 4.640 -0.002 0.000 0.244 83 D C -0.058 176.272 176.300 0.050 0.000 1.123 83 D CA 0.612 54.607 54.000 -0.009 0.000 0.719 83 D CB -1.384 39.419 40.800 0.004 0.000 1.045 83 D HN 0.391 nan 8.370 nan 0.000 0.426 84 L N 0.517 121.746 121.223 0.010 0.000 3.358 84 L HA 0.120 4.458 4.340 -0.002 0.000 0.301 84 L C 1.453 178.224 176.870 -0.164 0.000 1.276 84 L CA -0.741 54.102 54.840 0.005 0.000 1.028 84 L CB 0.239 42.301 42.059 0.004 0.000 1.421 84 L HN 0.180 nan 8.230 nan 0.000 0.604 85 L N 0.884 122.040 121.223 -0.111 0.000 2.189 85 L HA -0.233 4.106 4.340 -0.002 0.000 0.214 85 L C 2.788 179.610 176.870 -0.081 0.000 1.097 85 L CA 1.911 56.646 54.840 -0.175 0.000 0.764 85 L CB -1.297 40.656 42.059 -0.176 0.000 0.900 85 L HN 0.591 nan 8.230 nan 0.000 0.436 86 H N -1.404 117.650 119.070 -0.027 0.000 2.521 86 H HA 0.061 4.616 4.556 -0.003 0.000 0.286 86 H C 0.717 176.050 175.328 0.008 0.000 1.034 86 H CA -0.072 55.977 56.048 0.001 0.000 1.278 86 H CB -0.761 29.001 29.762 0.000 0.000 1.386 86 H HN 0.105 nan 8.280 nan 0.000 0.567 87 V N 3.987 123.558 119.914 -0.571 0.000 2.637 87 V HA 0.093 4.211 4.120 -0.002 0.000 0.296 87 V C -1.723 174.278 176.094 -0.155 0.000 1.046 87 V CA -1.194 60.887 62.300 -0.366 0.000 1.066 87 V CB 1.077 32.695 31.823 -0.343 0.000 0.968 87 V HN 0.272 nan 8.190 nan 0.000 0.483 88 P HA 0.179 nan 4.420 nan 0.000 0.266 88 P C -0.934 176.286 177.300 -0.134 0.000 1.195 88 P CA 0.110 63.156 63.100 -0.091 0.000 0.768 88 P CB 0.486 32.132 31.700 -0.089 0.000 0.838 89 V N 3.835 123.687 119.914 -0.103 0.000 2.638 89 V HA 0.366 4.485 4.120 -0.002 0.000 0.306 89 V C -0.379 175.659 176.094 -0.094 0.000 1.052 89 V CA -0.540 61.691 62.300 -0.115 0.000 0.885 89 V CB 2.458 34.254 31.823 -0.044 0.000 0.999 89 V HN 0.187 nan 8.190 nan 0.000 0.424 90 V N 5.070 124.917 119.914 -0.112 0.000 2.525 90 V HA 0.528 4.646 4.120 -0.002 0.000 0.299 90 V C -0.495 175.625 176.094 0.043 0.000 1.034 90 V CA -0.985 61.309 62.300 -0.010 0.000 0.863 90 V CB 2.001 33.859 31.823 0.058 0.000 0.999 90 V HN 0.864 nan 8.190 nan 0.000 0.423 91 K N 2.429 122.829 120.400 0.000 0.000 2.358 91 K HA 0.700 5.019 4.320 -0.002 0.000 0.260 91 K C -0.463 176.076 176.600 -0.101 0.000 0.956 91 K CA -0.396 55.859 56.287 -0.053 0.000 0.834 91 K CB 2.174 34.640 32.500 -0.058 0.000 1.102 91 K HN 0.701 nan 8.250 nan 0.000 0.431 92 T N 1.124 115.532 114.554 -0.243 0.000 2.893 92 T HA 0.253 4.602 4.350 -0.002 0.000 0.291 92 T C 0.569 175.091 174.700 -0.296 0.000 1.028 92 T CA -0.885 60.999 62.100 -0.360 0.000 0.995 92 T CB 0.561 68.876 68.868 -0.921 0.000 1.051 92 T HN 0.799 nan 8.240 nan 0.000 0.470 93 W N 4.557 125.729 121.300 -0.213 0.000 2.519 93 W HA 0.049 4.708 4.660 -0.002 0.000 0.266 93 W C 1.098 177.474 176.519 -0.239 0.000 1.253 93 W CA -0.024 57.188 57.345 -0.223 0.000 1.274 93 W CB -0.604 28.826 29.460 -0.050 0.000 1.114 93 W HN 0.685 nan 8.180 nan 0.000 0.596 94 R N 1.054 120.944 120.500 -1.017 0.000 2.285 94 R HA -0.001 4.337 4.340 -0.002 0.000 0.213 94 R C 1.769 177.782 176.300 -0.478 0.000 1.068 94 R CA 0.856 56.408 56.100 -0.913 0.000 1.004 94 R CB -0.284 29.474 30.300 -0.904 0.000 0.873 94 R HN 0.312 nan 8.270 nan 0.000 0.467 95 L N 0.450 121.421 121.223 -0.421 0.000 2.693 95 L HA 0.134 4.473 4.340 -0.002 0.000 0.235 95 L C -0.125 176.669 176.870 -0.126 0.000 1.127 95 L CA -0.466 54.241 54.840 -0.221 0.000 0.914 95 L CB -0.044 41.897 42.059 -0.198 0.000 1.193 95 L HN -0.000 nan 8.230 nan 0.000 0.502 96 N N 1.493 120.029 118.700 -0.272 0.000 2.345 96 N HA -0.079 4.660 4.740 -0.002 0.000 0.243 96 N C 0.536 175.781 175.510 -0.442 0.000 1.246 96 N CA 0.365 53.111 53.050 -0.506 0.000 0.863 96 N CB 0.269 38.166 38.487 -0.983 0.000 1.096 96 N HN 0.013 nan 8.380 nan 0.000 0.446 97 E N 0.954 120.627 120.200 -0.878 0.000 2.521 97 E HA -0.182 4.166 4.350 -0.002 0.000 0.270 97 E C 0.065 176.731 176.600 0.110 0.000 1.082 97 E CA 0.127 56.320 56.400 -0.345 0.000 0.997 97 E CB 0.335 29.910 29.700 -0.209 0.000 0.990 97 E HN 0.494 nan 8.360 nan 0.000 0.458 98 R N 3.342 123.967 120.500 0.209 0.000 2.442 98 R HA 0.081 4.420 4.340 -0.002 0.000 0.291 98 R C 0.390 176.886 176.300 0.327 0.000 1.069 98 R CA -0.280 55.965 56.100 0.241 0.000 1.022 98 R CB 0.418 30.770 30.300 0.087 0.000 0.976 98 R HN 0.478 nan 8.270 nan 0.000 0.443 99 H N 2.753 121.936 119.070 0.188 0.000 2.771 99 H HA -0.024 4.530 4.556 -0.003 0.000 0.364 99 H C -0.698 174.611 175.328 -0.033 0.000 1.133 99 H CA 0.679 56.754 56.048 0.044 0.000 1.423 99 H CB 0.736 30.256 29.762 -0.404 0.000 1.425 99 H HN 0.789 nan 8.280 nan 0.000 0.606 100 Y N 1.694 121.941 120.300 -0.087 0.000 2.707 100 Y HA 0.143 4.692 4.550 -0.003 0.000 0.249 100 Y C 1.395 177.260 175.900 -0.058 0.000 1.166 100 Y CA 0.577 58.650 58.100 -0.045 0.000 1.184 100 Y CB 0.551 39.009 38.460 -0.004 0.000 1.240 100 Y HN 1.079 nan 8.280 nan 0.000 0.547 101 G N 0.437 109.371 108.800 0.222 0.000 2.594 101 G HA2 -0.394 3.565 3.960 -0.002 0.000 0.297 101 G HA3 -0.394 3.565 3.960 -0.002 0.000 0.297 101 G C 1.297 176.231 174.900 0.057 0.000 1.273 101 G CA 0.551 45.703 45.100 0.086 0.000 0.974 101 G HN 0.280 nan 8.290 nan 0.000 0.552 102 S N 0.386 116.053 115.700 -0.054 0.000 2.500 102 S HA 0.000 4.469 4.470 -0.002 0.000 0.239 102 S C 2.306 176.948 174.600 0.070 0.000 0.989 102 S CA 1.567 59.777 58.200 0.016 0.000 0.951 102 S CB -0.211 62.986 63.200 -0.005 0.000 0.759 102 S HN 0.513 nan 8.310 nan 0.000 0.523 103 L N 0.640 121.869 121.223 0.009 0.000 2.313 103 L HA 0.036 4.374 4.340 -0.002 0.000 0.214 103 L C 0.881 177.855 176.870 0.174 0.000 1.119 103 L CA 0.471 55.334 54.840 0.039 0.000 0.809 103 L CB -0.512 41.414 42.059 -0.222 0.000 0.933 103 L HN 0.258 nan 8.230 nan 0.000 0.449 104 Q N 0.840 120.750 119.800 0.184 0.000 2.244 104 Q HA 0.191 4.529 4.340 -0.002 0.000 0.278 104 Q C 1.107 177.258 176.000 0.251 0.000 1.093 104 Q CA 0.786 56.732 55.803 0.239 0.000 0.916 104 Q CB 0.451 29.297 28.738 0.179 0.000 1.159 104 Q HN 0.424 nan 8.270 nan 0.000 0.384 105 G N 1.860 110.824 108.800 0.273 0.000 2.232 105 G HA2 -0.220 3.738 3.960 -0.002 0.000 0.226 105 G HA3 -0.220 3.738 3.960 -0.002 0.000 0.226 105 G C -0.361 174.490 174.900 -0.082 0.000 0.996 105 G CA -0.575 44.573 45.100 0.080 0.000 0.626 105 G HN 0.412 nan 8.290 nan 0.000 0.509 106 L N 2.088 123.360 121.223 0.081 0.000 2.334 106 L HA 0.579 4.917 4.340 -0.002 0.000 0.277 106 L C 0.588 177.528 176.870 0.117 0.000 1.075 106 L CA -0.977 53.927 54.840 0.107 0.000 0.804 106 L CB 1.145 43.337 42.059 0.221 0.000 1.174 106 L HN 0.579 nan 8.230 nan 0.000 0.438 107 N N 0.999 119.701 118.700 0.003 0.000 2.495 107 N HA 0.225 4.963 4.740 -0.002 0.000 0.280 107 N C 0.662 176.204 175.510 0.052 0.000 1.168 107 N CA -0.681 52.322 53.050 -0.077 0.000 0.978 107 N CB 0.801 39.203 38.487 -0.143 0.000 1.191 107 N HN 0.497 nan 8.380 nan 0.000 0.497 108 K N 0.382 120.740 120.400 -0.070 0.000 2.097 108 K HA -0.306 4.012 4.320 -0.002 0.000 0.214 108 K C 1.754 178.430 176.600 0.127 0.000 1.052 108 K CA 2.046 58.382 56.287 0.082 0.000 0.932 108 K CB -0.418 32.067 32.500 -0.026 0.000 0.716 108 K HN 0.589 nan 8.250 nan 0.000 0.455 109 S N 0.428 116.155 115.700 0.046 0.000 2.359 109 S HA -0.198 4.271 4.470 -0.002 0.000 0.222 109 S C 1.582 176.212 174.600 0.050 0.000 1.038 109 S CA 1.964 60.187 58.200 0.037 0.000 1.051 109 S CB -0.259 62.942 63.200 0.002 0.000 0.944 109 S HN 0.422 nan 8.310 nan 0.000 0.433 110 E N -0.311 119.916 120.200 0.044 0.000 2.204 110 E HA -0.083 4.265 4.350 -0.002 0.000 0.195 110 E C 2.088 178.715 176.600 0.044 0.000 0.990 110 E CA 1.289 57.705 56.400 0.027 0.000 0.821 110 E CB -0.279 29.430 29.700 0.015 0.000 0.750 110 E HN 0.403 nan 8.360 nan 0.000 0.477 111 T N 0.551 115.201 114.554 0.160 0.000 2.777 111 T HA -0.111 4.238 4.350 -0.002 0.000 0.266 111 T C 1.981 176.812 174.700 0.218 0.000 1.040 111 T CA 1.179 63.447 62.100 0.280 0.000 1.141 111 T CB -0.157 69.007 68.868 0.493 0.000 0.868 111 T HN 0.288 nan 8.240 nan 0.000 0.444 112 A N 1.283 124.199 122.820 0.160 0.000 1.933 112 A HA -0.069 4.249 4.320 -0.002 0.000 0.218 112 A C 2.214 179.818 177.584 0.033 0.000 1.175 112 A CA 1.500 53.599 52.037 0.103 0.000 0.628 112 A CB -0.386 18.662 19.000 0.081 0.000 0.814 112 A HN 0.411 nan 8.150 nan 0.000 0.444 113 K N -0.547 119.852 120.400 -0.002 0.000 2.211 113 K HA -0.077 4.242 4.320 -0.002 0.000 0.203 113 K C 1.941 178.475 176.600 -0.110 0.000 1.050 113 K CA 1.319 57.581 56.287 -0.041 0.000 0.945 113 K CB -0.041 32.437 32.500 -0.036 0.000 0.732 113 K HN 0.437 nan 8.250 nan 0.000 0.451 114 K N -0.887 119.374 120.400 -0.231 0.000 2.121 114 K HA -0.018 4.301 4.320 -0.002 0.000 0.203 114 K C 1.355 177.692 176.600 -0.438 0.000 1.041 114 K CA 1.061 57.053 56.287 -0.492 0.000 0.969 114 K CB 0.243 32.169 32.500 -0.957 0.000 0.799 114 K HN 0.153 nan 8.250 nan 0.000 0.456 115 Y N -0.251 120.119 120.300 0.117 0.000 2.430 115 Y HA 0.288 4.837 4.550 -0.002 0.000 0.248 115 Y C 0.670 176.589 175.900 0.031 0.000 1.108 115 Y CA -0.172 58.006 58.100 0.130 0.000 1.264 115 Y CB 1.199 39.838 38.460 0.298 0.000 1.172 115 Y HN 0.126 nan 8.280 nan 0.000 0.520 116 G N 1.399 110.271 108.800 0.120 0.000 2.722 116 G HA2 -0.240 3.718 3.960 -0.002 0.000 0.686 116 G HA3 -0.240 3.718 3.960 -0.002 0.000 0.686 116 G C 0.201 175.127 174.900 0.044 0.000 1.282 116 G CA -0.082 45.052 45.100 0.056 0.000 0.817 116 G HN 0.317 nan 8.290 nan 0.000 0.605 117 E N 0.214 120.431 120.200 0.028 0.000 2.150 117 E HA -0.130 4.219 4.350 -0.002 0.000 0.193 117 E C 2.198 178.780 176.600 -0.030 0.000 0.985 117 E CA 1.541 57.957 56.400 0.027 0.000 0.814 117 E CB 0.082 29.801 29.700 0.032 0.000 0.752 117 E HN 0.570 nan 8.360 nan 0.000 0.466 118 E N 0.691 120.853 120.200 -0.063 0.000 2.058 118 E HA -0.199 4.150 4.350 -0.002 0.000 0.194 118 E C 1.965 178.412 176.600 -0.254 0.000 0.997 118 E CA 1.213 57.543 56.400 -0.117 0.000 0.801 118 E CB -0.074 29.572 29.700 -0.091 0.000 0.746 118 E HN 0.235 nan 8.360 nan 0.000 0.450 119 Q N -0.494 119.088 119.800 -0.364 0.000 2.170 119 Q HA -0.118 4.221 4.340 -0.002 0.000 0.203 119 Q C 2.114 177.375 176.000 -1.232 0.000 0.976 119 Q CA 1.329 56.625 55.803 -0.844 0.000 0.858 119 Q CB 0.125 28.326 28.738 -0.895 0.000 0.907 119 Q HN 0.186 nan 8.270 nan 0.000 0.433 120 V N 0.921 120.481 119.914 -0.590 0.000 2.379 120 V HA -0.239 3.880 4.120 -0.002 0.000 0.245 120 V C 1.995 178.037 176.094 -0.087 0.000 1.044 120 V CA 1.587 63.770 62.300 -0.196 0.000 1.036 120 V CB -0.442 31.455 31.823 0.123 0.000 0.664 120 V HN 0.276 nan 8.190 nan 0.000 0.453 121 K N 0.100 120.443 120.400 -0.095 0.000 2.074 121 K HA -0.176 4.143 4.320 -0.002 0.000 0.209 121 K C 2.062 178.621 176.600 -0.069 0.000 1.048 121 K CA 1.856 58.124 56.287 -0.032 0.000 0.926 121 K CB -0.443 32.039 32.500 -0.030 0.000 0.713 121 K HN 0.407 nan 8.250 nan 0.000 0.444 122 I N -0.150 120.290 120.570 -0.217 0.000 2.151 122 I HA -0.296 3.873 4.170 -0.002 0.000 0.243 122 I C 2.071 178.155 176.117 -0.053 0.000 1.080 122 I CA 1.282 62.458 61.300 -0.207 0.000 1.339 122 I CB -0.364 37.401 38.000 -0.392 0.000 1.039 122 I HN 0.311 nan 8.210 nan 0.000 0.409 123 W N 0.858 122.131 121.300 -0.046 0.000 2.584 123 W HA 0.048 4.706 4.660 -0.003 0.000 0.264 123 W C 2.617 179.091 176.519 -0.074 0.000 1.264 123 W CA 0.377 57.664 57.345 -0.097 0.000 1.306 123 W CB -0.822 28.541 29.460 -0.162 0.000 1.110 123 W HN 0.142 nan 8.180 nan 0.000 0.606 124 R N -0.059 120.563 120.500 0.203 0.000 2.140 124 R HA 0.031 4.370 4.340 -0.002 0.000 0.213 124 R C 1.998 178.387 176.300 0.147 0.000 1.059 124 R CA 0.566 56.792 56.100 0.211 0.000 1.000 124 R CB 0.137 30.608 30.300 0.285 0.000 0.910 124 R HN -0.064 nan 8.270 nan 0.000 0.455 125 R N 0.245 120.808 120.500 0.106 0.000 2.282 125 R HA 0.130 4.468 4.340 -0.002 0.000 0.195 125 R C 1.038 177.390 176.300 0.088 0.000 0.909 125 R CA 0.214 56.367 56.100 0.089 0.000 1.039 125 R CB 0.423 30.762 30.300 0.064 0.000 1.015 125 R HN 0.091 nan 8.270 nan 0.000 0.513 126 S N -0.605 115.147 115.700 0.086 0.000 2.645 126 S HA 0.103 4.572 4.470 -0.002 0.000 0.266 126 S C 0.751 175.434 174.600 0.138 0.000 1.258 126 S CA -0.581 57.683 58.200 0.106 0.000 0.990 126 S CB 0.940 64.196 63.200 0.093 0.000 0.967 126 S HN 0.269 nan 8.310 nan 0.000 0.556 127 Y N 0.097 120.413 120.300 0.027 0.000 2.503 127 Y HA 0.212 4.761 4.550 -0.002 0.000 0.278 127 Y C 1.151 177.061 175.900 0.017 0.000 1.111 127 Y CA 0.968 59.080 58.100 0.020 0.000 1.270 127 Y CB 0.190 38.661 38.460 0.018 0.000 1.063 127 Y HN 0.743 nan 8.280 nan 0.000 0.548 128 D N -0.634 119.812 120.400 0.076 0.000 2.473 128 D HA 0.254 4.893 4.640 -0.002 0.000 0.230 128 D C -0.536 175.776 176.300 0.020 0.000 1.097 128 D CA 0.449 54.484 54.000 0.058 0.000 0.861 128 D CB 0.679 41.556 40.800 0.129 0.000 1.114 128 D HN 0.118 nan 8.370 nan 0.000 0.500 129 I N 2.894 123.492 120.570 0.046 0.000 2.428 129 I HA 0.282 4.451 4.170 -0.002 0.000 0.279 129 I C -2.320 173.847 176.117 0.083 0.000 1.040 129 I CA -2.067 59.285 61.300 0.086 0.000 1.171 129 I CB 1.696 39.782 38.000 0.143 0.000 1.312 129 I HN -0.221 nan 8.210 nan 0.000 0.470 130 P HA 0.238 nan 4.420 nan 0.000 0.272 130 P C -2.630 174.410 177.300 -0.434 0.000 1.240 130 P CA -1.297 61.692 63.100 -0.184 0.000 0.791 130 P CB -0.166 31.420 31.700 -0.189 0.000 0.978 131 P HA 0.235 nan 4.420 nan 0.000 0.274 131 P C -2.367 174.330 177.300 -1.005 0.000 1.260 131 P CA -1.356 60.922 63.100 -1.370 0.000 0.793 131 P CB -1.368 29.833 31.700 -0.832 0.000 1.048 132 P HA 0.026 nan 4.420 nan 0.000 0.265 132 P C -0.515 176.575 177.300 -0.350 0.000 1.193 132 P CA 0.216 62.956 63.100 -0.600 0.000 0.765 132 P CB 0.073 31.446 31.700 -0.545 0.000 0.823 133 K N 3.543 123.804 120.400 -0.232 0.000 2.174 133 K HA 0.411 4.730 4.320 -0.002 0.000 0.275 133 K C -0.433 176.112 176.600 -0.092 0.000 1.015 133 K CA -0.695 55.505 56.287 -0.145 0.000 0.933 133 K CB 0.576 32.990 32.500 -0.144 0.000 1.025 133 K HN 0.256 nan 8.250 nan 0.000 0.463 134 L N 1.515 122.743 121.223 0.009 0.000 2.479 134 L HA 0.324 4.662 4.340 -0.002 0.000 0.249 134 L C -0.002 176.831 176.870 -0.062 0.000 1.178 134 L CA -0.504 54.370 54.840 0.058 0.000 0.811 134 L CB 0.513 42.698 42.059 0.210 0.000 1.187 134 L HN 0.953 nan 8.230 nan 0.000 0.480 135 D N -2.329 118.015 120.400 -0.093 0.000 2.610 135 D HA 0.204 4.842 4.640 -0.002 0.000 0.271 135 D C -0.107 176.072 176.300 -0.202 0.000 1.174 135 D CA -0.859 52.922 54.000 -0.365 0.000 0.949 135 D CB 0.926 41.468 40.800 -0.429 0.000 1.430 135 D HN 0.261 nan 8.370 nan 0.000 0.467 136 K N -0.702 119.445 120.400 -0.422 0.000 2.362 136 K HA -0.146 4.172 4.320 -0.002 0.000 0.202 136 K C 0.201 176.846 176.600 0.075 0.000 1.045 136 K CA 1.218 57.285 56.287 -0.366 0.000 0.936 136 K CB -0.140 32.029 32.500 -0.552 0.000 0.747 136 K HN 0.395 nan 8.250 nan 0.000 0.467 137 E N 0.989 121.198 120.200 0.014 0.000 2.335 137 E HA 0.044 4.392 4.350 -0.002 0.000 0.191 137 E C -0.650 176.001 176.600 0.086 0.000 1.077 137 E CA 0.112 56.548 56.400 0.060 0.000 1.010 137 E CB 0.113 29.813 29.700 0.000 0.000 1.141 137 E HN 0.127 nan 8.360 nan 0.000 0.452 138 D N 0.358 120.865 120.400 0.179 0.000 2.505 138 D HA 0.047 4.686 4.640 -0.002 0.000 0.249 138 D C 0.158 176.624 176.300 0.277 0.000 1.082 138 D CA -0.421 53.689 54.000 0.183 0.000 0.839 138 D CB 0.964 41.874 40.800 0.184 0.000 1.317 138 D HN 0.015 nan 8.370 nan 0.000 0.497 139 N N 2.530 121.322 118.700 0.153 0.000 2.521 139 N HA -0.056 4.682 4.740 -0.002 0.000 0.188 139 N C 1.042 176.690 175.510 0.231 0.000 1.146 139 N CA 0.457 53.576 53.050 0.115 0.000 0.893 139 N CB -0.009 38.491 38.487 0.021 0.000 0.975 139 N HN 0.272 nan 8.380 nan 0.000 0.451 140 R N -1.369 119.293 120.500 0.269 0.000 2.240 140 R HA 0.035 4.373 4.340 -0.002 0.000 0.203 140 R C -0.180 176.324 176.300 0.339 0.000 1.011 140 R CA -0.224 56.038 56.100 0.271 0.000 1.007 140 R CB -0.168 30.273 30.300 0.235 0.000 0.911 140 R HN 0.269 nan 8.270 nan 0.000 0.468 141 W N 4.055 125.485 121.300 0.217 0.000 2.443 141 W HA 0.012 4.670 4.660 -0.002 0.000 0.335 141 W C -1.988 174.534 176.519 0.006 0.000 1.382 141 W CA -2.065 55.322 57.345 0.070 0.000 1.305 141 W CB 0.578 30.062 29.460 0.041 0.000 1.283 141 W HN -0.049 nan 8.180 nan 0.000 0.567 142 P HA -0.184 nan 4.420 nan 0.000 0.217 142 P C 1.735 178.525 177.300 -0.850 0.000 1.148 142 P CA 2.765 65.558 63.100 -0.512 0.000 0.828 142 P CB -0.080 31.183 31.700 -0.728 0.000 0.783 143 G N -0.840 106.744 108.800 -2.026 0.000 2.462 143 G HA2 -0.258 3.700 3.960 -0.002 0.000 0.220 143 G HA3 -0.258 3.700 3.960 -0.002 0.000 0.220 143 G C 1.299 175.557 174.900 -1.070 0.000 1.121 143 G CA 0.717 44.572 45.100 -2.076 0.000 0.758 143 G HN 0.372 nan 8.290 nan 0.000 0.559 144 H N -0.365 118.401 119.070 -0.507 0.000 2.529 144 H HA 0.047 4.602 4.556 -0.002 0.000 0.277 144 H C 0.642 175.930 175.328 -0.066 0.000 0.999 144 H CA 0.303 56.292 56.048 -0.098 0.000 1.256 144 H CB 0.144 29.956 29.762 0.083 0.000 1.402 144 H HN 0.224 nan 8.280 nan 0.000 0.566 145 N N 1.412 120.129 118.700 0.028 0.000 2.406 145 N HA -0.016 4.722 4.740 -0.002 0.000 0.251 145 N C 1.257 176.759 175.510 -0.014 0.000 1.069 145 N CA -0.012 53.077 53.050 0.064 0.000 0.947 145 N CB 1.311 39.905 38.487 0.177 0.000 1.111 145 N HN -0.163 nan 8.380 nan 0.000 0.497 146 V N 3.966 123.850 119.914 -0.051 0.000 2.527 146 V HA -0.246 3.873 4.120 -0.002 0.000 0.255 146 V C 2.303 178.285 176.094 -0.188 0.000 1.081 146 V CA 1.210 63.458 62.300 -0.088 0.000 1.092 146 V CB -0.403 31.380 31.823 -0.067 0.000 0.673 146 V HN 0.560 nan 8.190 nan 0.000 0.470 147 V N -1.025 118.697 119.914 -0.319 0.000 2.636 147 V HA -0.274 3.845 4.120 -0.002 0.000 0.258 147 V C 1.621 177.275 176.094 -0.733 0.000 1.092 147 V CA 1.992 63.945 62.300 -0.579 0.000 1.110 147 V CB -0.783 30.582 31.823 -0.762 0.000 0.685 147 V HN 0.720 nan 8.190 nan 0.000 0.481 148 Y N -0.638 119.592 120.300 -0.116 0.000 2.660 148 Y HA 0.204 4.752 4.550 -0.003 0.000 0.254 148 Y C 1.834 177.635 175.900 -0.165 0.000 1.176 148 Y CA -0.562 57.441 58.100 -0.162 0.000 1.195 148 Y CB -0.470 37.848 38.460 -0.236 0.000 1.190 148 Y HN 0.333 nan 8.280 nan 0.000 0.535 149 K N 0.036 120.407 120.400 -0.049 0.000 2.281 149 K HA -0.169 4.149 4.320 -0.002 0.000 0.203 149 K C 0.123 176.704 176.600 -0.032 0.000 1.046 149 K CA 2.048 58.308 56.287 -0.046 0.000 0.938 149 K CB -0.445 32.026 32.500 -0.048 0.000 0.737 149 K HN 0.306 nan 8.250 nan 0.000 0.458 150 N N 0.816 119.504 118.700 -0.020 0.000 2.327 150 N HA 0.108 4.846 4.740 -0.002 0.000 0.231 150 N C -1.476 174.037 175.510 0.006 0.000 1.130 150 N CA -0.385 52.665 53.050 -0.000 0.000 0.845 150 N CB 1.076 39.572 38.487 0.015 0.000 1.073 150 N HN -0.077 nan 8.380 nan 0.000 0.496 151 V N 1.191 121.080 119.914 -0.042 0.000 2.531 151 V HA 0.355 4.473 4.120 -0.002 0.000 0.301 151 V C -2.289 173.727 176.094 -0.130 0.000 1.034 151 V CA -2.236 60.002 62.300 -0.104 0.000 0.865 151 V CB 2.006 33.637 31.823 -0.320 0.000 0.995 151 V HN -0.028 nan 8.190 nan 0.000 0.424 152 P HA 0.061 nan 4.420 nan 0.000 0.260 152 P C 0.662 177.880 177.300 -0.137 0.000 1.185 152 P CA 0.031 63.090 63.100 -0.068 0.000 0.763 152 P CB 0.440 32.126 31.700 -0.023 0.000 0.776 153 K N 2.780 123.112 120.400 -0.114 0.000 2.211 153 K HA -0.143 4.176 4.320 -0.002 0.000 0.204 153 K C 0.984 177.526 176.600 -0.097 0.000 1.047 153 K CA 1.439 57.630 56.287 -0.160 0.000 0.935 153 K CB -0.540 31.955 32.500 -0.008 0.000 0.728 153 K HN 0.604 nan 8.250 nan 0.000 0.452 154 D N 0.305 120.686 120.400 -0.032 0.000 2.378 154 D HA -0.034 4.605 4.640 -0.002 0.000 0.227 154 D C 1.185 177.437 176.300 -0.079 0.000 1.012 154 D CA 0.415 54.406 54.000 -0.015 0.000 0.905 154 D CB -0.022 40.793 40.800 0.026 0.000 0.895 154 D HN 0.070 nan 8.370 nan 0.000 0.532 155 A N 0.203 122.923 122.820 -0.166 0.000 2.218 155 A HA 0.230 4.549 4.320 -0.002 0.000 0.209 155 A C 1.041 178.392 177.584 -0.389 0.000 1.168 155 A CA -0.159 51.761 52.037 -0.195 0.000 0.804 155 A CB -0.016 18.864 19.000 -0.200 0.000 0.834 155 A HN 0.210 nan 8.150 nan 0.000 0.482 156 L N 1.559 122.486 121.223 -0.492 0.000 2.309 156 L HA 0.374 4.712 4.340 -0.002 0.000 0.282 156 L C -2.377 174.062 176.870 -0.718 0.000 1.036 156 L CA -2.143 52.264 54.840 -0.723 0.000 0.806 156 L CB 1.593 43.143 42.059 -0.849 0.000 1.220 156 L HN 0.057 nan 8.230 nan 0.000 0.429 157 P HA 0.163 nan 4.420 nan 0.000 0.278 157 P C -0.010 176.717 177.300 -0.956 0.000 1.238 157 P CA -0.217 62.410 63.100 -0.789 0.000 0.794 157 P CB 0.657 31.864 31.700 -0.822 0.000 0.955 158 F N -0.249 119.452 119.950 -0.415 0.000 2.664 158 F HA 0.130 4.655 4.527 -0.002 0.000 0.296 158 F C 1.626 177.166 175.800 -0.433 0.000 1.125 158 F CA 0.765 58.552 58.000 -0.356 0.000 1.444 158 F CB 0.322 39.169 39.000 -0.254 0.000 1.114 158 F HN 0.308 nan 8.300 nan 0.000 0.576 159 T N -1.076 113.277 114.554 -0.336 0.000 2.700 159 T HA 0.403 4.751 4.350 -0.002 0.000 0.307 159 T C -1.879 172.680 174.700 -0.235 0.000 1.580 159 T CA -0.647 61.315 62.100 -0.230 0.000 0.992 159 T CB 1.549 70.311 68.868 -0.176 0.000 1.577 159 T HN 0.026 nan 8.240 nan 0.000 0.496 160 E N 0.080 120.183 120.200 -0.162 0.000 2.372 160 E HA 0.542 4.891 4.350 -0.002 0.000 0.279 160 E C -1.049 175.440 176.600 -0.185 0.000 0.946 160 E CA -0.950 55.363 56.400 -0.146 0.000 0.769 160 E CB 1.884 31.543 29.700 -0.069 0.000 1.230 160 E HN 0.949 nan 8.360 nan 0.000 0.442 161 C N -0.004 119.192 119.300 -0.172 0.000 2.668 161 C HA 0.516 4.975 4.460 -0.002 0.000 0.355 161 C C 1.827 176.680 174.990 -0.229 0.000 1.277 161 C CA -0.869 58.034 59.018 -0.192 0.000 1.787 161 C CB -0.184 27.452 27.740 -0.173 0.000 2.233 161 C HN 0.994 nan 8.230 nan 0.000 0.495 162 L N 0.962 122.022 121.223 -0.271 0.000 2.081 162 L HA -0.180 4.158 4.340 -0.002 0.000 0.212 162 L C 2.834 179.432 176.870 -0.453 0.000 1.080 162 L CA 2.148 56.815 54.840 -0.288 0.000 0.754 162 L CB -0.477 41.452 42.059 -0.217 0.000 0.893 162 L HN 1.009 nan 8.230 nan 0.000 0.433 163 K N -0.112 119.793 120.400 -0.825 0.000 2.002 163 K HA -0.231 4.088 4.320 -0.002 0.000 0.209 163 K C 1.685 178.145 176.600 -0.234 0.000 1.048 163 K CA 1.973 57.857 56.287 -0.672 0.000 0.930 163 K CB -0.110 31.993 32.500 -0.662 0.000 0.714 163 K HN 0.290 nan 8.250 nan 0.000 0.438 164 D N 0.140 120.431 120.400 -0.181 0.000 2.157 164 D HA -0.185 4.454 4.640 -0.002 0.000 0.191 164 D C 1.855 178.132 176.300 -0.039 0.000 1.004 164 D CA 1.884 55.835 54.000 -0.083 0.000 0.854 164 D CB -0.551 40.200 40.800 -0.082 0.000 0.936 164 D HN 0.356 nan 8.370 nan 0.000 0.446 165 T N 0.732 115.254 114.554 -0.054 0.000 2.746 165 T HA -0.086 4.262 4.350 -0.002 0.000 0.267 165 T C 2.307 176.996 174.700 -0.018 0.000 1.039 165 T CA 0.816 62.916 62.100 -0.001 0.000 1.142 165 T CB -0.304 68.566 68.868 0.004 0.000 0.866 165 T HN -0.005 nan 8.240 nan 0.000 0.444 166 V N 1.509 121.398 119.914 -0.043 0.000 2.343 166 V HA -0.168 3.951 4.120 -0.002 0.000 0.247 166 V C 2.440 178.520 176.094 -0.023 0.000 1.051 166 V CA 1.659 63.944 62.300 -0.024 0.000 1.036 166 V CB -0.623 31.215 31.823 0.026 0.000 0.654 166 V HN 0.540 nan 8.190 nan 0.000 0.451 167 E N 0.466 120.661 120.200 -0.009 0.000 2.106 167 E HA -0.232 4.116 4.350 -0.002 0.000 0.192 167 E C 2.328 178.934 176.600 0.010 0.000 0.984 167 E CA 1.444 57.852 56.400 0.012 0.000 0.806 167 E CB -0.170 29.544 29.700 0.023 0.000 0.750 167 E HN 0.712 nan 8.360 nan 0.000 0.458 168 R N 0.111 120.612 120.500 0.001 0.000 2.240 168 R HA 0.053 4.391 4.340 -0.002 0.000 0.203 168 R C 1.784 178.010 176.300 -0.124 0.000 1.011 168 R CA 0.488 56.566 56.100 -0.037 0.000 1.007 168 R CB -0.046 30.259 30.300 0.008 0.000 0.911 168 R HN -0.045 nan 8.270 nan 0.000 0.468 169 V N 0.839 120.701 119.914 -0.088 0.000 2.535 169 V HA -0.087 4.031 4.120 -0.002 0.000 0.246 169 V C 1.955 178.013 176.094 -0.059 0.000 1.045 169 V CA 0.851 63.096 62.300 -0.092 0.000 1.058 169 V CB -0.206 31.572 31.823 -0.075 0.000 0.689 169 V HN 0.170 nan 8.190 nan 0.000 0.461 170 L N 0.174 121.338 121.223 -0.098 0.000 2.046 170 L HA -0.043 4.296 4.340 -0.002 0.000 0.208 170 L C 0.053 176.851 176.870 -0.120 0.000 1.077 170 L CA 2.175 56.889 54.840 -0.211 0.000 0.747 170 L CB -2.396 39.504 42.059 -0.266 0.000 0.896 170 L HN 0.290 nan 8.230 nan 0.000 0.432 171 P HA -0.248 nan 4.420 nan 0.000 0.216 171 P C 1.905 179.238 177.300 0.055 0.000 1.157 171 P CA 1.444 64.609 63.100 0.107 0.000 0.880 171 P CB -0.158 31.594 31.700 0.087 0.000 0.791 172 F N -0.980 118.917 119.950 -0.089 0.000 2.171 172 F HA -0.163 4.363 4.527 -0.002 0.000 0.300 172 F C 2.356 178.068 175.800 -0.146 0.000 1.090 172 F CA 1.263 59.217 58.000 -0.076 0.000 1.293 172 F CB -0.715 38.194 39.000 -0.151 0.000 1.013 172 F HN 0.001 nan 8.300 nan 0.000 0.486 173 W N 0.337 121.489 121.300 -0.247 0.000 2.332 173 W HA -0.320 4.338 4.660 -0.003 0.000 0.321 173 W C 1.890 178.158 176.519 -0.417 0.000 1.219 173 W CA 2.005 59.103 57.345 -0.411 0.000 1.277 173 W CB -1.096 28.020 29.460 -0.574 0.000 1.161 173 W HN 0.069 nan 8.180 nan 0.000 0.476 174 F N 1.633 121.479 119.950 -0.174 0.000 2.146 174 F HA -0.159 4.367 4.527 -0.003 0.000 0.298 174 F C 2.132 177.676 175.800 -0.427 0.000 1.096 174 F CA 1.944 59.779 58.000 -0.276 0.000 1.275 174 F CB -1.331 37.607 39.000 -0.103 0.000 1.008 174 F HN -0.162 nan 8.300 nan 0.000 0.480 175 D N -2.313 117.887 120.400 -0.333 0.000 2.289 175 D HA -0.051 4.587 4.640 -0.002 0.000 0.207 175 D C 1.816 177.403 176.300 -1.190 0.000 0.966 175 D CA 1.176 54.761 54.000 -0.692 0.000 0.868 175 D CB -0.015 40.349 40.800 -0.728 0.000 0.943 175 D HN 0.356 nan 8.370 nan 0.000 0.514 176 H N -1.551 117.105 119.070 -0.690 0.000 2.006 176 H HA 0.260 4.815 4.556 -0.003 0.000 0.189 176 H C 2.016 176.871 175.328 -0.789 0.000 0.887 176 H CA -0.097 55.477 56.048 -0.790 0.000 0.958 176 H CB 0.470 29.491 29.762 -1.234 0.000 1.163 176 H HN -0.004 nan 8.280 nan 0.000 0.364 177 I N 1.753 121.791 120.570 -0.885 0.000 2.142 177 I HA -0.175 3.993 4.170 -0.002 0.000 0.240 177 I C 2.812 178.472 176.117 -0.762 0.000 1.078 177 I CA 1.429 62.267 61.300 -0.771 0.000 1.343 177 I CB -0.283 37.361 38.000 -0.592 0.000 1.046 177 I HN 0.147 nan 8.210 nan 0.000 0.405 178 A N 1.136 123.285 122.820 -1.118 0.000 1.898 178 A HA -0.072 4.247 4.320 -0.002 0.000 0.216 178 A C -0.022 177.246 177.584 -0.527 0.000 1.181 178 A CA 1.527 52.949 52.037 -1.025 0.000 0.620 178 A CB -1.905 16.411 19.000 -1.141 0.000 0.819 178 A HN 0.285 nan 8.150 nan 0.000 0.442 179 P HA -0.087 nan 4.420 nan 0.000 0.220 179 P C 0.392 177.566 177.300 -0.211 0.000 1.148 179 P CA 1.269 64.210 63.100 -0.266 0.000 0.803 179 P CB -0.016 31.543 31.700 -0.235 0.000 0.782 180 D N -0.622 119.658 120.400 -0.201 0.000 2.097 180 D HA -0.077 4.561 4.640 -0.002 0.000 0.197 180 D C 1.961 178.170 176.300 -0.151 0.000 0.984 180 D CA 0.930 54.869 54.000 -0.102 0.000 0.826 180 D CB -0.723 40.090 40.800 0.022 0.000 0.973 180 D HN 0.143 nan 8.370 nan 0.000 0.460 181 I N 0.544 120.969 120.570 -0.241 0.000 2.248 181 I HA -0.263 3.906 4.170 -0.002 0.000 0.248 181 I C 2.331 178.093 176.117 -0.591 0.000 1.107 181 I CA 0.778 61.871 61.300 -0.345 0.000 1.373 181 I CB -0.166 37.617 38.000 -0.361 0.000 1.055 181 I HN 0.017 nan 8.210 nan 0.000 0.418 182 L N 0.370 121.326 121.223 -0.444 0.000 2.095 182 L HA 0.017 4.356 4.340 -0.002 0.000 0.204 182 L C 1.675 178.450 176.870 -0.160 0.000 1.080 182 L CA 0.086 54.710 54.840 -0.361 0.000 0.759 182 L CB -0.432 41.503 42.059 -0.206 0.000 0.914 182 L HN 0.187 nan 8.230 nan 0.000 0.439 183 A N 0.200 122.953 122.820 -0.112 0.000 2.448 183 A HA -0.105 4.214 4.320 -0.002 0.000 0.239 183 A C 0.685 178.261 177.584 -0.013 0.000 1.080 183 A CA -0.018 51.999 52.037 -0.033 0.000 0.779 183 A CB -0.222 18.761 19.000 -0.028 0.000 1.026 183 A HN 0.456 nan 8.150 nan 0.000 0.499 184 N N 0.416 119.152 118.700 0.061 0.000 2.878 184 N HA 0.037 4.776 4.740 -0.002 0.000 0.282 184 N C -0.424 175.148 175.510 0.103 0.000 1.284 184 N CA -0.083 53.047 53.050 0.134 0.000 1.053 184 N CB -0.355 38.234 38.487 0.170 0.000 1.382 184 N HN 0.502 nan 8.380 nan 0.000 0.529 185 K N 1.005 121.436 120.400 0.052 0.000 2.174 185 K HA 0.207 4.525 4.320 -0.002 0.000 0.275 185 K C -0.393 176.272 176.600 0.109 0.000 1.015 185 K CA -0.325 56.004 56.287 0.069 0.000 0.933 185 K CB 1.407 33.935 32.500 0.048 0.000 1.025 185 K HN 0.087 nan 8.250 nan 0.000 0.463 186 K N 2.036 122.524 120.400 0.147 0.000 2.262 186 K HA 0.184 4.502 4.320 -0.002 0.000 0.282 186 K C -0.613 176.169 176.600 0.304 0.000 1.066 186 K CA -0.485 55.941 56.287 0.232 0.000 0.901 186 K CB 1.235 33.861 32.500 0.211 0.000 1.089 186 K HN 0.326 nan 8.250 nan 0.000 0.476 187 V N 3.561 123.646 119.914 0.285 0.000 2.555 187 V HA 0.572 4.690 4.120 -0.002 0.000 0.302 187 V C -0.827 175.331 176.094 0.107 0.000 1.038 187 V CA -0.909 61.501 62.300 0.184 0.000 0.887 187 V CB 1.653 33.592 31.823 0.193 0.000 0.991 187 V HN 0.860 nan 8.190 nan 0.000 0.434 188 M N 6.198 125.644 119.600 -0.255 0.000 2.364 188 M HA 0.692 5.170 4.480 -0.002 0.000 0.334 188 M C -1.810 174.380 176.300 -0.184 0.000 1.107 188 M CA -0.607 54.425 55.300 -0.446 0.000 0.988 188 M CB 1.929 33.775 32.600 -1.256 0.000 1.673 188 M HN 0.588 nan 8.290 nan 0.000 0.441 189 V N 4.681 124.553 119.914 -0.070 0.000 2.313 189 V HA 0.592 4.710 4.120 -0.002 0.000 0.278 189 V C -0.083 175.988 176.094 -0.039 0.000 1.017 189 V CA -0.687 61.625 62.300 0.019 0.000 0.823 189 V CB 0.801 32.677 31.823 0.088 0.000 1.010 189 V HN 0.903 nan 8.190 nan 0.000 0.443 190 A N 4.363 127.149 122.820 -0.057 0.000 2.253 190 A HA 0.946 5.265 4.320 -0.002 0.000 0.316 190 A C 0.290 177.837 177.584 -0.063 0.000 1.327 190 A CA 0.466 52.460 52.037 -0.072 0.000 0.917 190 A CB 0.838 19.785 19.000 -0.087 0.000 1.162 190 A HN 1.268 nan 8.150 nan 0.000 0.535 191 A N 2.572 125.345 122.820 -0.078 0.000 5.168 191 A HA 0.783 5.101 4.320 -0.002 0.000 0.202 191 A C -0.657 176.800 177.584 -0.212 0.000 0.857 191 A CA -0.537 51.436 52.037 -0.107 0.000 0.757 191 A CB 0.583 19.613 19.000 0.051 0.000 1.957 191 A HN 0.807 nan 8.150 nan 0.000 0.959 192 H N -0.852 118.257 119.070 0.065 0.000 2.621 192 H HA 0.431 4.985 4.556 -0.002 0.000 0.360 192 H C 1.447 176.762 175.328 -0.023 0.000 1.163 192 H CA -0.191 55.875 56.048 0.031 0.000 1.194 192 H CB 1.614 31.463 29.762 0.144 0.000 1.649 192 H HN 0.880 nan 8.280 nan 0.000 0.532 193 G N 1.847 110.672 108.800 0.041 0.000 2.649 193 G HA2 -0.397 3.561 3.960 -0.002 0.000 0.220 193 G HA3 -0.397 3.561 3.960 -0.002 0.000 0.220 193 G C 1.107 176.059 174.900 0.086 0.000 1.189 193 G CA 1.639 46.768 45.100 0.049 0.000 0.777 193 G HN 0.619 nan 8.290 nan 0.000 0.602 194 N N 0.614 119.389 118.700 0.125 0.000 2.142 194 N HA -0.067 4.671 4.740 -0.002 0.000 0.186 194 N C 2.549 178.101 175.510 0.069 0.000 1.023 194 N CA 1.720 54.829 53.050 0.098 0.000 0.852 194 N CB -0.180 38.373 38.487 0.110 0.000 0.998 194 N HN 0.473 nan 8.380 nan 0.000 0.424 195 S N 0.550 116.302 115.700 0.087 0.000 2.382 195 S HA -0.069 4.399 4.470 -0.002 0.000 0.228 195 S C 1.774 176.385 174.600 0.017 0.000 1.027 195 S CA 0.716 58.944 58.200 0.048 0.000 0.991 195 S CB -0.409 62.829 63.200 0.062 0.000 0.823 195 S HN 0.070 nan 8.310 nan 0.000 0.469 196 L N 1.884 123.124 121.223 0.027 0.000 2.093 196 L HA 0.179 4.517 4.340 -0.002 0.000 0.208 196 L C 2.752 179.594 176.870 -0.046 0.000 1.085 196 L CA 1.372 56.202 54.840 -0.016 0.000 0.755 196 L CB -1.047 41.010 42.059 -0.003 0.000 0.904 196 L HN 0.320 nan 8.230 nan 0.000 0.435 197 R N -1.066 119.428 120.500 -0.009 0.000 2.148 197 R HA -0.077 4.261 4.340 -0.002 0.000 0.227 197 R C 2.150 178.431 176.300 -0.031 0.000 1.103 197 R CA 0.941 57.037 56.100 -0.008 0.000 0.983 197 R CB -0.550 29.774 30.300 0.040 0.000 0.874 197 R HN 0.466 nan 8.270 nan 0.000 0.451 198 G N 1.337 110.114 108.800 -0.037 0.000 2.421 198 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.216 198 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.216 198 G C 1.253 176.058 174.900 -0.159 0.000 1.171 198 G CA 0.329 45.391 45.100 -0.064 0.000 0.775 198 G HN 0.036 nan 8.290 nan 0.000 0.543 199 L N 0.672 121.770 121.223 -0.208 0.000 1.971 199 L HA -0.099 4.239 4.340 -0.002 0.000 0.215 199 L C 3.217 179.833 176.870 -0.425 0.000 1.072 199 L CA 1.055 55.665 54.840 -0.384 0.000 0.758 199 L CB -1.150 40.721 42.059 -0.314 0.000 0.889 199 L HN 0.115 nan 8.230 nan 0.000 0.433 200 V N -0.362 119.361 119.914 -0.317 0.000 2.287 200 V HA -0.336 3.782 4.120 -0.002 0.000 0.248 200 V C 2.597 178.570 176.094 -0.202 0.000 1.053 200 V CA 1.905 64.025 62.300 -0.299 0.000 1.027 200 V CB -0.736 30.987 31.823 -0.167 0.000 0.646 200 V HN 0.502 nan 8.190 nan 0.000 0.447 201 K N -0.609 119.717 120.400 -0.124 0.000 2.113 201 K HA -0.304 4.015 4.320 -0.002 0.000 0.208 201 K C 2.195 178.753 176.600 -0.070 0.000 1.047 201 K CA 2.332 58.581 56.287 -0.064 0.000 0.928 201 K CB -0.254 32.242 32.500 -0.006 0.000 0.716 201 K HN 0.678 nan 8.250 nan 0.000 0.446 202 H N 0.636 119.553 119.070 -0.255 0.000 2.261 202 H HA -0.032 4.522 4.556 -0.002 0.000 0.301 202 H C 2.109 177.270 175.328 -0.278 0.000 1.067 202 H CA 2.026 57.894 56.048 -0.299 0.000 1.297 202 H CB -0.526 28.910 29.762 -0.544 0.000 1.377 202 H HN 0.073 nan 8.280 nan 0.000 0.492 203 L N 0.126 121.021 121.223 -0.547 0.000 1.997 203 L HA -0.231 4.107 4.340 -0.002 0.000 0.216 203 L C 1.557 178.298 176.870 -0.214 0.000 1.074 203 L CA 1.928 56.481 54.840 -0.478 0.000 0.763 203 L CB -0.363 41.366 42.059 -0.550 0.000 0.890 203 L HN 0.398 nan 8.230 nan 0.000 0.434 204 D N -0.813 119.514 120.400 -0.121 0.000 2.328 204 D HA -0.029 4.610 4.640 -0.002 0.000 0.221 204 D C 0.453 176.735 176.300 -0.030 0.000 1.072 204 D CA 0.146 54.144 54.000 -0.003 0.000 0.850 204 D CB -0.104 40.728 40.800 0.054 0.000 0.922 204 D HN 0.221 nan 8.370 nan 0.000 0.516 205 N N 0.572 119.221 118.700 -0.084 0.000 2.721 205 N HA -0.191 4.548 4.740 -0.002 0.000 0.249 205 N C -0.626 174.868 175.510 -0.027 0.000 1.072 205 N CA 0.229 53.248 53.050 -0.052 0.000 0.710 205 N CB -1.458 37.007 38.487 -0.036 0.000 0.993 205 N HN 0.269 nan 8.380 nan 0.000 0.547 206 L N 0.145 121.350 121.223 -0.030 0.000 2.452 206 L HA 0.213 4.552 4.340 -0.002 0.000 0.267 206 L C 1.395 178.237 176.870 -0.047 0.000 1.188 206 L CA -0.021 54.803 54.840 -0.027 0.000 0.821 206 L CB 0.775 42.820 42.059 -0.022 0.000 1.102 206 L HN 0.416 nan 8.230 nan 0.000 0.470 207 S N 0.511 116.176 115.700 -0.058 0.000 2.681 207 S HA 0.153 4.622 4.470 -0.002 0.000 0.270 207 S C 0.817 175.312 174.600 -0.176 0.000 1.209 207 S CA -0.713 57.428 58.200 -0.099 0.000 0.988 207 S CB 1.200 64.355 63.200 -0.076 0.000 1.006 207 S HN 0.660 nan 8.310 nan 0.000 0.558 208 E N 0.751 120.770 120.200 -0.301 0.000 2.097 208 E HA -0.215 4.133 4.350 -0.002 0.000 0.196 208 E C 2.288 178.724 176.600 -0.273 0.000 1.000 208 E CA 1.466 57.541 56.400 -0.541 0.000 0.804 208 E CB -0.553 28.769 29.700 -0.631 0.000 0.740 208 E HN 0.783 nan 8.360 nan 0.000 0.454 209 A N 1.907 124.637 122.820 -0.151 0.000 1.898 209 A HA -0.197 4.122 4.320 -0.002 0.000 0.216 209 A C 1.775 179.338 177.584 -0.036 0.000 1.181 209 A CA 1.596 53.592 52.037 -0.068 0.000 0.620 209 A CB -0.241 18.732 19.000 -0.045 0.000 0.819 209 A HN 0.136 nan 8.150 nan 0.000 0.442 210 D N -0.430 119.947 120.400 -0.040 0.000 2.183 210 D HA -0.087 4.552 4.640 -0.002 0.000 0.203 210 D C 1.912 178.215 176.300 0.006 0.000 0.969 210 D CA 1.201 55.196 54.000 -0.008 0.000 0.842 210 D CB -0.361 40.437 40.800 -0.004 0.000 0.957 210 D HN 0.230 nan 8.370 nan 0.000 0.484 211 V N 1.333 121.242 119.914 -0.009 0.000 2.490 211 V HA -0.187 3.931 4.120 -0.002 0.000 0.250 211 V C 2.339 178.475 176.094 0.070 0.000 1.061 211 V CA 1.134 63.454 62.300 0.033 0.000 1.064 211 V CB -0.264 31.589 31.823 0.050 0.000 0.670 211 V HN 0.145 nan 8.190 nan 0.000 0.461 212 L N 0.232 121.493 121.223 0.063 0.000 2.156 212 L HA -0.103 4.235 4.340 -0.002 0.000 0.208 212 L C 2.502 179.411 176.870 0.065 0.000 1.095 212 L CA 1.795 56.685 54.840 0.082 0.000 0.770 212 L CB -0.602 41.505 42.059 0.079 0.000 0.914 212 L HN 0.550 nan 8.230 nan 0.000 0.439 213 E N 0.581 120.810 120.200 0.049 0.000 2.427 213 E HA -0.129 4.219 4.350 -0.002 0.000 0.196 213 E C 0.733 177.366 176.600 0.055 0.000 1.028 213 E CA 0.099 56.528 56.400 0.047 0.000 0.864 213 E CB 0.159 29.881 29.700 0.037 0.000 0.813 213 E HN 0.200 nan 8.360 nan 0.000 0.514 214 L N 3.315 124.575 121.223 0.061 0.000 2.257 214 L HA 0.302 4.641 4.340 -0.002 0.000 0.290 214 L C -1.368 175.543 176.870 0.069 0.000 1.044 214 L CA -0.786 54.095 54.840 0.068 0.000 0.810 214 L CB 0.870 42.970 42.059 0.069 0.000 1.193 214 L HN 0.046 nan 8.230 nan 0.000 0.425 215 N N 6.214 124.952 118.700 0.062 0.000 2.443 215 N HA 0.450 5.189 4.740 -0.002 0.000 0.295 215 N C -0.805 174.735 175.510 0.050 0.000 1.076 215 N CA -0.449 52.632 53.050 0.051 0.000 0.919 215 N CB 1.891 40.400 38.487 0.035 0.000 1.176 215 N HN 0.545 nan 8.380 nan 0.000 0.487 216 I N 1.758 122.354 120.570 0.045 0.000 2.339 216 I HA 0.279 4.448 4.170 -0.002 0.000 0.290 216 I C -2.042 174.063 176.117 -0.019 0.000 0.994 216 I CA -1.997 59.336 61.300 0.054 0.000 1.191 216 I CB 1.788 39.840 38.000 0.088 0.000 1.343 216 I HN 0.261 nan 8.210 nan 0.000 0.458 217 P HA 0.111 nan 4.420 nan 0.000 0.274 217 P C -0.338 176.920 177.300 -0.071 0.000 1.237 217 P CA -0.229 62.803 63.100 -0.114 0.000 0.793 217 P CB 0.674 32.245 31.700 -0.214 0.000 0.977 218 T N -2.799 111.720 114.554 -0.058 0.000 2.856 218 T HA 0.483 4.832 4.350 -0.002 0.000 0.292 218 T C 1.010 175.699 174.700 -0.019 0.000 0.980 218 T CA 0.234 62.305 62.100 -0.048 0.000 1.091 218 T CB 0.133 68.971 68.868 -0.049 0.000 0.936 218 T HN 0.831 nan 8.240 nan 0.000 0.503 219 G N 1.676 110.475 108.800 -0.002 0.000 2.143 219 G HA2 -0.171 3.788 3.960 -0.002 0.000 0.248 219 G HA3 -0.171 3.788 3.960 -0.002 0.000 0.248 219 G C -0.061 174.862 174.900 0.038 0.000 0.991 219 G CA -0.035 45.079 45.100 0.023 0.000 0.689 219 G HN 1.265 nan 8.290 nan 0.000 0.522 220 V N 0.994 120.928 119.914 0.034 0.000 2.349 220 V HA 0.420 4.539 4.120 -0.002 0.000 0.284 220 V C -1.902 174.256 176.094 0.107 0.000 1.014 220 V CA -1.910 60.428 62.300 0.063 0.000 0.826 220 V CB 1.821 33.657 31.823 0.021 0.000 1.009 220 V HN 0.095 nan 8.190 nan 0.000 0.431 221 P HA 0.070 nan 4.420 nan 0.000 0.261 221 P C -0.659 176.646 177.300 0.008 0.000 1.183 221 P CA -0.059 63.026 63.100 -0.025 0.000 0.761 221 P CB 0.464 32.068 31.700 -0.160 0.000 0.785 222 L N 6.203 127.412 121.223 -0.024 0.000 2.265 222 L HA 0.349 4.687 4.340 -0.002 0.000 0.289 222 L C -0.954 175.801 176.870 -0.191 0.000 1.033 222 L CA -0.368 54.349 54.840 -0.205 0.000 0.814 222 L CB 1.062 43.037 42.059 -0.141 0.000 1.203 222 L HN 0.035 nan 8.230 nan 0.000 0.423 223 V N 6.148 125.820 119.914 -0.404 0.000 2.394 223 V HA 0.352 4.471 4.120 -0.002 0.000 0.282 223 V C -0.715 175.155 176.094 -0.372 0.000 1.031 223 V CA -0.486 61.580 62.300 -0.391 0.000 0.881 223 V CB 0.989 32.407 31.823 -0.676 0.000 0.982 223 V HN 0.552 nan 8.190 nan 0.000 0.451 224 Y N 2.391 122.586 120.300 -0.176 0.000 2.331 224 Y HA 0.552 5.100 4.550 -0.002 0.000 0.338 224 Y C 0.333 176.254 175.900 0.034 0.000 0.992 224 Y CA -0.781 57.286 58.100 -0.055 0.000 1.121 224 Y CB 1.631 40.088 38.460 -0.006 0.000 1.184 224 Y HN 0.579 nan 8.280 nan 0.000 0.469 225 E N 2.627 122.904 120.200 0.128 0.000 2.174 225 E HA 0.517 4.865 4.350 -0.002 0.000 0.282 225 E C -1.520 175.201 176.600 0.202 0.000 0.992 225 E CA -0.373 56.130 56.400 0.171 0.000 0.803 225 E CB 0.816 30.600 29.700 0.139 0.000 1.090 225 E HN 0.355 nan 8.360 nan 0.000 0.396 226 L N 3.195 124.560 121.223 0.237 0.000 2.354 226 L HA 0.392 4.731 4.340 -0.002 0.000 0.269 226 L C -0.322 176.669 176.870 0.201 0.000 1.005 226 L CA -0.866 54.128 54.840 0.256 0.000 0.819 226 L CB 1.594 43.857 42.059 0.339 0.000 1.311 226 L HN 0.552 nan 8.230 nan 0.000 0.423 227 D N -0.156 120.344 120.400 0.168 0.000 2.433 227 D HA 0.091 4.729 4.640 -0.002 0.000 0.255 227 D C 0.732 177.141 176.300 0.182 0.000 1.226 227 D CA -0.381 53.685 54.000 0.109 0.000 1.015 227 D CB 0.438 41.281 40.800 0.073 0.000 1.091 227 D HN 0.545 nan 8.370 nan 0.000 0.527 228 E N -0.824 119.443 120.200 0.112 0.000 2.455 228 E HA -0.192 4.157 4.350 -0.002 0.000 0.202 228 E C 0.193 176.932 176.600 0.233 0.000 1.045 228 E CA 1.292 57.812 56.400 0.199 0.000 0.872 228 E CB -0.518 29.237 29.700 0.091 0.000 0.792 228 E HN 0.542 nan 8.360 nan 0.000 0.542 229 N N -0.382 118.428 118.700 0.184 0.000 2.187 229 N HA 0.222 4.960 4.740 -0.002 0.000 0.212 229 N C -0.230 175.388 175.510 0.181 0.000 1.152 229 N CA 0.418 53.561 53.050 0.155 0.000 0.872 229 N CB 0.516 39.070 38.487 0.111 0.000 1.025 229 N HN 0.029 nan 8.380 nan 0.000 0.514 230 L N -0.063 121.296 121.223 0.228 0.000 4.759 230 L HA -0.255 4.083 4.340 -0.002 0.000 0.419 230 L C 0.228 177.216 176.870 0.196 0.000 1.093 230 L CA 0.639 55.629 54.840 0.250 0.000 1.037 230 L CB -1.530 40.700 42.059 0.285 0.000 2.095 230 L HN 0.257 nan 8.230 nan 0.000 0.739 231 K N 2.492 122.981 120.400 0.149 0.000 2.339 231 K HA 0.354 4.673 4.320 -0.002 0.000 0.286 231 K C -2.147 174.537 176.600 0.139 0.000 1.050 231 K CA -1.503 54.846 56.287 0.103 0.000 0.956 231 K CB 0.988 33.533 32.500 0.076 0.000 0.990 231 K HN -0.215 nan 8.250 nan 0.000 0.475 232 P HA -0.039 nan 4.420 nan 0.000 0.266 232 P C -0.003 177.372 177.300 0.126 0.000 1.195 232 P CA 0.292 63.518 63.100 0.211 0.000 0.768 232 P CB 0.533 32.413 31.700 0.300 0.000 0.838 233 I N 1.845 122.478 120.570 0.105 0.000 2.628 233 I HA 0.023 4.192 4.170 -0.002 0.000 0.255 233 I C 1.253 177.381 176.117 0.018 0.000 1.119 233 I CA 1.138 62.472 61.300 0.058 0.000 1.448 233 I CB -0.026 38.008 38.000 0.056 0.000 1.133 233 I HN 0.431 nan 8.210 nan 0.000 0.438 234 K N 0.549 120.949 120.400 -0.001 0.000 2.672 234 K HA 0.385 4.703 4.320 -0.002 0.000 0.295 234 K C -1.593 174.874 176.600 -0.221 0.000 1.042 234 K CA -0.784 55.429 56.287 -0.122 0.000 0.869 234 K CB 1.773 34.233 32.500 -0.067 0.000 1.541 234 K HN 0.117 nan 8.250 nan 0.000 0.396 235 H N -1.595 117.242 119.070 -0.389 0.000 2.996 235 H HA 0.692 5.246 4.556 -0.002 0.000 0.368 235 H C -1.670 173.397 175.328 -0.435 0.000 1.185 235 H CA -0.844 54.753 56.048 -0.752 0.000 1.160 235 H CB 1.285 30.062 29.762 -1.642 0.000 1.820 235 H HN 0.750 nan 8.280 nan 0.000 0.547 236 Y N -0.731 119.414 120.300 -0.259 0.000 2.581 236 Y HA 0.543 5.091 4.550 -0.002 0.000 0.337 236 Y C -1.977 173.771 175.900 -0.252 0.000 1.108 236 Y CA -1.742 56.232 58.100 -0.209 0.000 1.033 236 Y CB 0.662 39.060 38.460 -0.104 0.000 1.318 236 Y HN 0.637 nan 8.280 nan 0.000 0.459 237 Y N 2.383 122.778 120.300 0.158 0.000 2.316 237 Y HA 0.396 4.945 4.550 -0.002 0.000 0.331 237 Y C 0.089 176.043 175.900 0.091 0.000 1.083 237 Y CA -0.711 57.431 58.100 0.069 0.000 1.206 237 Y CB 1.374 39.863 38.460 0.049 0.000 1.195 237 Y HN 0.665 nan 8.280 nan 0.000 0.497 238 L N 5.979 127.264 121.223 0.104 0.000 2.536 238 L HA 0.358 4.697 4.340 -0.002 0.000 0.242 238 L C -1.105 175.516 176.870 -0.416 0.000 1.280 238 L CA 0.157 54.909 54.840 -0.148 0.000 1.221 238 L CB -0.656 41.213 42.059 -0.317 0.000 1.449 238 L HN 0.482 nan 8.230 nan 0.000 0.405 239 L N 1.216 122.407 121.223 -0.054 0.000 2.549 239 L HA 0.298 4.637 4.340 -0.002 0.000 0.259 239 L C -1.067 175.936 176.870 0.222 0.000 0.934 239 L CA -0.534 54.413 54.840 0.178 0.000 0.865 239 L CB 1.795 43.954 42.059 0.167 0.000 1.352 239 L HN 0.304 nan 8.230 nan 0.000 0.410 240 D N 2.552 123.131 120.400 0.297 0.000 4.662 240 D HA -0.190 4.449 4.640 -0.002 0.000 0.116 240 D C 0.798 177.165 176.300 0.110 0.000 0.953 240 D CA 1.131 55.232 54.000 0.169 0.000 0.570 240 D CB 0.943 41.821 40.800 0.130 0.000 1.127 240 D HN 0.681 nan 8.370 nan 0.000 0.595 241 S N 3.426 119.177 115.700 0.084 0.000 2.387 241 S HA -0.192 4.277 4.470 -0.002 0.000 0.230 241 S C 1.377 176.006 174.600 0.049 0.000 1.035 241 S CA 1.184 59.422 58.200 0.062 0.000 1.014 241 S CB 0.123 63.350 63.200 0.046 0.000 0.836 241 S HN 0.578 nan 8.310 nan 0.000 0.466 242 E N 0.406 120.631 120.200 0.043 0.000 2.364 242 E HA 0.143 4.491 4.350 -0.002 0.000 0.203 242 E C 1.753 178.368 176.600 0.025 0.000 0.888 242 E CA 0.100 56.518 56.400 0.030 0.000 0.989 242 E CB -0.426 29.289 29.700 0.024 0.000 0.985 242 E HN 0.494 nan 8.360 nan 0.000 0.499 243 E N 0.939 121.160 120.200 0.034 0.000 2.209 243 E HA -0.173 4.175 4.350 -0.002 0.000 0.196 243 E C 1.928 178.538 176.600 0.016 0.000 0.993 243 E CA 0.481 56.899 56.400 0.030 0.000 0.819 243 E CB 0.018 29.747 29.700 0.049 0.000 0.745 243 E HN -0.002 nan 8.360 nan 0.000 0.477 244 L N 1.134 122.368 121.223 0.020 0.000 2.093 244 L HA -0.160 4.179 4.340 -0.002 0.000 0.208 244 L C 2.052 178.893 176.870 -0.047 0.000 1.085 244 L CA 1.866 56.694 54.840 -0.021 0.000 0.755 244 L CB -0.235 41.833 42.059 0.015 0.000 0.904 244 L HN -0.106 nan 8.230 nan 0.000 0.435 245 K N -0.593 119.799 120.400 -0.014 0.000 2.031 245 K HA -0.198 4.121 4.320 -0.002 0.000 0.205 245 K C 2.187 178.777 176.600 -0.018 0.000 1.049 245 K CA 1.153 57.432 56.287 -0.015 0.000 0.939 245 K CB -0.055 32.447 32.500 0.003 0.000 0.717 245 K HN 0.050 nan 8.250 nan 0.000 0.438 246 K N 0.909 121.304 120.400 -0.009 0.000 2.360 246 K HA -0.139 4.180 4.320 -0.002 0.000 0.201 246 K C 1.600 178.192 176.600 -0.014 0.000 1.046 246 K CA 1.289 57.572 56.287 -0.006 0.000 0.945 246 K CB 0.098 32.599 32.500 0.002 0.000 0.750 246 K HN -0.057 nan 8.250 nan 0.000 0.464 247 K N -0.752 119.631 120.400 -0.029 0.000 2.356 247 K HA 0.172 4.490 4.320 -0.002 0.000 0.195 247 K C 1.422 177.987 176.600 -0.058 0.000 1.037 247 K CA 0.431 56.694 56.287 -0.041 0.000 1.014 247 K CB 0.254 32.723 32.500 -0.051 0.000 0.815 247 K HN 0.037 nan 8.250 nan 0.000 0.507 248 M N 1.296 120.857 119.600 -0.065 0.000 2.394 248 M HA -0.034 4.444 4.480 -0.002 0.000 0.264 248 M C -0.246 176.038 176.300 -0.027 0.000 1.073 248 M CA 0.770 56.033 55.300 -0.061 0.000 1.111 248 M CB -0.782 31.783 32.600 -0.058 0.000 1.401 248 M HN 0.034 nan 8.290 nan 0.000 0.448 249 D N 0.000 120.390 120.400 -0.017 0.000 6.856 249 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 249 D CA 0.000 53.998 54.000 -0.004 0.000 0.868 249 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 249 D HN 0.000 nan 8.370 nan 0.000 0.683