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 2htm_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDTWKVGPVE LKSRLILGSG KYEDFGVMRE AIAAAKAEVV TVSVRRVEXX DATA SEQUENCE XXXXXGLLEA LEGVRLLPNT AGARTAEEAV RLARLGRLLT GERWVKLEVI DATA SEQUENCE PDPTYLLPDP LETLKAAERL IEEDFLVLPY MGPDLVLAKR LAALGTATVM DATA SEQUENCE PLAAPIGSGW GVRTRALLEL FAREKASLPP VVVDAGLGLP SHAAEVMELG DATA SEQUENCE LDAVLVNTAI AEAQDPPAMA EAFRLAVEAG RKAYLAGPMR P 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.347 176.300 0.079 0.000 1.140 1 M CA 0.000 55.337 55.300 0.061 0.000 0.988 1 M CB 0.000 32.638 32.600 0.064 0.000 1.302 2 D N 2.484 122.939 120.400 0.092 0.000 2.639 2 D HA 0.306 4.915 4.640 -0.052 0.000 0.233 2 D C -0.797 175.606 176.300 0.171 0.000 1.161 2 D CA 0.280 54.347 54.000 0.112 0.000 1.003 2 D CB 0.153 41.008 40.800 0.093 0.000 1.034 2 D HN 0.558 nan 8.370 nan 0.000 0.514 3 T N -0.174 114.494 114.554 0.190 0.000 2.895 3 T HA 0.663 4.981 4.350 -0.052 0.000 0.283 3 T C 0.142 175.060 174.700 0.364 0.000 1.014 3 T CA -1.057 61.212 62.100 0.281 0.000 1.037 3 T CB 1.186 70.147 68.868 0.155 0.000 1.006 3 T HN 0.305 nan 8.240 nan 0.000 0.468 4 W N 0.337 121.670 121.300 0.055 0.000 2.869 4 W HA 0.788 5.368 4.660 -0.134 0.000 0.345 4 W C -1.208 175.351 176.519 0.067 0.000 1.191 4 W CA -1.745 55.635 57.345 0.058 0.000 1.104 4 W CB 0.543 30.037 29.460 0.057 0.000 1.471 4 W HN 0.658 nan 8.180 nan 0.000 0.612 5 K N 0.975 121.399 120.400 0.041 0.000 2.471 5 K HA 0.422 4.711 4.320 -0.052 0.000 0.252 5 K C -1.368 175.174 176.600 -0.098 0.000 0.938 5 K CA -0.980 55.228 56.287 -0.131 0.000 0.796 5 K CB 2.970 35.463 32.500 -0.012 0.000 1.161 5 K HN 0.216 nan 8.250 nan 0.000 0.425 6 V N 3.936 123.737 119.914 -0.189 0.000 2.284 6 V HA 0.227 4.316 4.120 -0.052 0.000 0.260 6 V C 0.970 177.110 176.094 0.075 0.000 1.084 6 V CA 0.749 63.047 62.300 -0.003 0.000 0.894 6 V CB -0.150 31.701 31.823 0.047 0.000 1.119 6 V HN 1.130 nan 8.190 nan 0.000 0.484 7 G N 7.714 116.556 108.800 0.071 0.000 2.629 7 G HA2 -0.249 3.679 3.960 -0.052 0.000 0.313 7 G HA3 -0.249 3.679 3.960 -0.052 0.000 0.313 7 G C -0.931 173.973 174.900 0.008 0.000 1.217 7 G CA 0.411 45.542 45.100 0.051 0.000 0.994 7 G HN 0.583 nan 8.290 nan 0.000 0.549 8 P HA 0.309 nan 4.420 nan 0.000 0.249 8 P C 0.289 177.536 177.300 -0.087 0.000 1.229 8 P CA 0.437 63.506 63.100 -0.051 0.000 0.788 8 P CB 0.205 31.865 31.700 -0.067 0.000 1.072 9 V N 1.224 121.081 119.914 -0.094 0.000 2.407 9 V HA 0.215 4.304 4.120 -0.052 0.000 0.278 9 V C 0.464 176.462 176.094 -0.159 0.000 1.037 9 V CA -0.604 61.612 62.300 -0.140 0.000 0.900 9 V CB 1.333 33.059 31.823 -0.160 0.000 0.983 9 V HN 0.022 nan 8.190 nan 0.000 0.459 10 E N 5.401 125.511 120.200 -0.151 0.000 2.081 10 E HA 0.532 4.851 4.350 -0.052 0.000 0.281 10 E C -1.170 175.308 176.600 -0.203 0.000 0.986 10 E CA -0.451 55.846 56.400 -0.173 0.000 0.796 10 E CB 0.830 30.480 29.700 -0.085 0.000 1.085 10 E HN 0.617 nan 8.360 nan 0.000 0.398 11 L N 4.433 125.405 121.223 -0.418 0.000 2.334 11 L HA 0.404 4.712 4.340 -0.052 0.000 0.272 11 L C 0.645 177.517 176.870 0.004 0.000 1.020 11 L CA -0.765 53.903 54.840 -0.287 0.000 0.812 11 L CB 1.413 43.152 42.059 -0.534 0.000 1.264 11 L HN 0.512 nan 8.230 nan 0.000 0.439 12 K N -0.149 120.361 120.400 0.183 0.000 2.329 12 K HA 0.101 4.390 4.320 -0.052 0.000 0.198 12 K C 0.641 177.451 176.600 0.349 0.000 1.085 12 K CA 0.118 56.563 56.287 0.264 0.000 0.961 12 K CB 0.353 32.941 32.500 0.147 0.000 0.971 12 K HN 0.459 nan 8.250 nan 0.000 0.502 13 S N 0.768 116.661 115.700 0.322 0.000 2.565 13 S HA 0.174 4.612 4.470 -0.052 0.000 0.276 13 S C 0.391 175.208 174.600 0.361 0.000 1.326 13 S CA -0.454 57.907 58.200 0.269 0.000 1.045 13 S CB 0.634 63.948 63.200 0.190 0.000 0.918 13 S HN 0.182 nan 8.310 nan 0.000 0.505 14 R N 2.064 122.641 120.500 0.129 0.000 2.466 14 R HA 0.303 4.611 4.340 -0.052 0.000 0.279 14 R C -0.746 175.542 176.300 -0.019 0.000 0.976 14 R CA -0.198 55.851 56.100 -0.085 0.000 1.081 14 R CB 0.188 30.325 30.300 -0.271 0.000 1.215 14 R HN 0.436 nan 8.270 nan 0.000 0.546 15 L N 1.503 122.775 121.223 0.081 0.000 2.324 15 L HA 0.457 4.765 4.340 -0.052 0.000 0.274 15 L C -0.840 176.076 176.870 0.077 0.000 1.012 15 L CA -0.464 54.415 54.840 0.065 0.000 0.859 15 L CB 0.846 42.951 42.059 0.077 0.000 1.224 15 L HN -0.017 nan 8.230 nan 0.000 0.429 16 I N 4.944 125.548 120.570 0.057 0.000 2.428 16 I HA 0.340 4.479 4.170 -0.052 0.000 0.296 16 I C -0.249 175.860 176.117 -0.014 0.000 0.985 16 I CA -0.544 60.779 61.300 0.039 0.000 1.260 16 I CB 1.415 39.439 38.000 0.040 0.000 1.389 16 I HN 0.461 nan 8.210 nan 0.000 0.484 17 L N 3.981 125.197 121.223 -0.011 0.000 2.332 17 L HA 0.751 5.060 4.340 -0.052 0.000 0.269 17 L C 0.309 177.172 176.870 -0.012 0.000 1.016 17 L CA -0.621 54.210 54.840 -0.015 0.000 0.809 17 L CB 1.888 43.953 42.059 0.011 0.000 1.280 17 L HN 0.657 nan 8.230 nan 0.000 0.447 18 G N -0.990 107.820 108.800 0.017 0.000 2.524 18 G HA2 0.437 4.366 3.960 -0.052 0.000 0.310 18 G HA3 0.437 4.366 3.960 -0.052 0.000 0.310 18 G C -0.126 174.864 174.900 0.150 0.000 1.279 18 G CA -0.354 44.759 45.100 0.022 0.000 0.974 18 G HN 0.595 nan 8.290 nan 0.000 0.484 19 S N 0.333 116.104 115.700 0.118 0.000 2.622 19 S HA 0.337 4.776 4.470 -0.052 0.000 0.236 19 S C 1.010 175.756 174.600 0.243 0.000 0.956 19 S CA -0.082 58.258 58.200 0.233 0.000 0.971 19 S CB 0.538 63.771 63.200 0.056 0.000 0.782 19 S HN 0.894 nan 8.310 nan 0.000 0.468 20 G N 0.991 109.845 108.800 0.091 0.000 2.372 20 G HA2 0.498 4.427 3.960 -0.052 0.000 0.283 20 G HA3 0.498 4.427 3.960 -0.052 0.000 0.283 20 G C 0.159 175.000 174.900 -0.099 0.000 1.177 20 G CA -0.894 44.208 45.100 0.003 0.000 0.842 20 G HN 0.268 nan 8.290 nan 0.000 0.503 21 K N -0.444 119.928 120.400 -0.046 0.000 3.583 21 K HA -0.200 4.089 4.320 -0.052 0.000 0.287 21 K C -0.227 176.302 176.600 -0.117 0.000 1.269 21 K CA 0.895 57.119 56.287 -0.106 0.000 0.998 21 K CB -1.661 30.729 32.500 -0.182 0.000 1.284 21 K HN 0.507 nan 8.250 nan 0.000 0.472 22 Y N 2.620 122.943 120.300 0.038 0.000 2.677 22 Y HA -0.054 4.459 4.550 -0.062 0.000 0.335 22 Y C 1.488 177.419 175.900 0.052 0.000 1.162 22 Y CA 0.578 58.712 58.100 0.057 0.000 1.483 22 Y CB 0.238 38.758 38.460 0.099 0.000 1.209 22 Y HN 0.075 nan 8.280 nan 0.000 0.528 23 E N 1.597 121.889 120.200 0.154 0.000 2.472 23 E HA -0.089 4.230 4.350 -0.052 0.000 0.200 23 E C -0.433 176.185 176.600 0.030 0.000 1.046 23 E CA 0.960 57.399 56.400 0.064 0.000 0.871 23 E CB -0.142 29.579 29.700 0.035 0.000 0.806 23 E HN 0.781 nan 8.360 nan 0.000 0.533 24 D N -3.220 117.234 120.400 0.090 0.000 2.783 24 D HA -0.008 4.601 4.640 -0.052 0.000 0.253 24 D C -0.225 176.167 176.300 0.153 0.000 1.206 24 D CA -0.737 53.240 54.000 -0.038 0.000 0.740 24 D CB -0.216 40.539 40.800 -0.075 0.000 1.313 24 D HN -0.292 nan 8.370 nan 0.000 0.427 25 F N 0.658 120.608 119.950 0.001 0.000 2.546 25 F HA 0.226 4.724 4.527 -0.048 0.000 0.298 25 F C 2.287 178.050 175.800 -0.062 0.000 1.120 25 F CA 0.957 58.931 58.000 -0.043 0.000 1.456 25 F CB -0.918 38.063 39.000 -0.031 0.000 1.088 25 F HN 0.639 nan 8.300 nan 0.000 0.572 26 G N -0.055 108.823 108.800 0.130 0.000 2.404 26 G HA2 -0.124 3.804 3.960 -0.052 0.000 0.214 26 G HA3 -0.124 3.804 3.960 -0.052 0.000 0.214 26 G C 1.785 176.706 174.900 0.034 0.000 1.189 26 G CA 0.838 45.976 45.100 0.063 0.000 0.789 26 G HN 0.222 nan 8.290 nan 0.000 0.533 27 V N 0.939 120.884 119.914 0.051 0.000 2.759 27 V HA -0.087 4.002 4.120 -0.052 0.000 0.256 27 V C 2.592 178.670 176.094 -0.026 0.000 1.080 27 V CA 1.728 64.061 62.300 0.056 0.000 1.101 27 V CB -0.257 31.640 31.823 0.122 0.000 0.698 27 V HN 0.423 nan 8.190 nan 0.000 0.477 28 M N -0.368 119.144 119.600 -0.147 0.000 2.123 28 M HA -0.152 4.297 4.480 -0.052 0.000 0.263 28 M C 2.444 178.545 176.300 -0.332 0.000 1.069 28 M CA 1.727 56.679 55.300 -0.581 0.000 1.133 28 M CB -0.149 32.137 32.600 -0.523 0.000 1.356 28 M HN 0.103 nan 8.290 nan 0.000 0.415 29 R N 0.039 120.450 120.500 -0.149 0.000 2.105 29 R HA -0.185 4.123 4.340 -0.052 0.000 0.239 29 R C 1.921 178.179 176.300 -0.069 0.000 1.135 29 R CA 2.080 58.124 56.100 -0.094 0.000 0.967 29 R CB -0.162 30.117 30.300 -0.034 0.000 0.861 29 R HN 0.526 nan 8.270 nan 0.000 0.442 30 E N -0.551 119.620 120.200 -0.048 0.000 2.047 30 E HA -0.176 4.143 4.350 -0.052 0.000 0.191 30 E C 1.959 178.550 176.600 -0.014 0.000 0.987 30 E CA 1.110 57.501 56.400 -0.016 0.000 0.799 30 E CB -0.084 29.621 29.700 0.008 0.000 0.752 30 E HN 0.397 nan 8.360 nan 0.000 0.449 31 A N 1.275 124.074 122.820 -0.034 0.000 1.858 31 A HA -0.201 4.088 4.320 -0.052 0.000 0.216 31 A C 2.191 179.766 177.584 -0.015 0.000 1.190 31 A CA 1.242 53.282 52.037 0.005 0.000 0.617 31 A CB -0.745 18.280 19.000 0.041 0.000 0.827 31 A HN 0.168 nan 8.150 nan 0.000 0.443 32 I N -0.257 120.263 120.570 -0.083 0.000 2.248 32 I HA -0.347 3.792 4.170 -0.052 0.000 0.248 32 I C 2.869 178.977 176.117 -0.016 0.000 1.107 32 I CA 1.163 62.430 61.300 -0.055 0.000 1.373 32 I CB -0.145 37.798 38.000 -0.095 0.000 1.055 32 I HN 0.399 nan 8.210 nan 0.000 0.418 33 A N 0.216 123.027 122.820 -0.016 0.000 1.872 33 A HA -0.055 4.234 4.320 -0.052 0.000 0.214 33 A C 2.521 180.117 177.584 0.020 0.000 1.187 33 A CA 1.399 53.438 52.037 0.003 0.000 0.614 33 A CB -0.864 18.136 19.000 -0.001 0.000 0.826 33 A HN 0.398 nan 8.150 nan 0.000 0.442 34 A N -0.142 122.693 122.820 0.025 0.000 1.978 34 A HA 0.149 4.438 4.320 -0.052 0.000 0.220 34 A C 2.310 179.926 177.584 0.052 0.000 1.170 34 A CA 1.970 54.031 52.037 0.040 0.000 0.636 34 A CB -0.767 18.263 19.000 0.049 0.000 0.810 34 A HN 1.073 nan 8.150 nan 0.000 0.448 35 A N -1.433 121.419 122.820 0.052 0.000 2.169 35 A HA 0.190 4.479 4.320 -0.052 0.000 0.212 35 A C 1.134 178.754 177.584 0.060 0.000 1.153 35 A CA 0.926 53.002 52.037 0.065 0.000 0.756 35 A CB -0.356 18.679 19.000 0.058 0.000 0.813 35 A HN 0.491 nan 8.150 nan 0.000 0.471 36 K N -1.831 118.597 120.400 0.048 0.000 3.069 36 K HA -0.202 4.087 4.320 -0.052 0.000 0.267 36 K C 0.287 176.922 176.600 0.058 0.000 1.082 36 K CA 0.306 56.623 56.287 0.049 0.000 0.782 36 K CB -2.370 30.164 32.500 0.056 0.000 1.230 36 K HN 0.738 nan 8.250 nan 0.000 0.488 37 A N 0.885 123.735 122.820 0.050 0.000 2.425 37 A HA 0.175 4.464 4.320 -0.052 0.000 0.249 37 A C 1.044 178.664 177.584 0.060 0.000 1.084 37 A CA -0.116 51.956 52.037 0.060 0.000 0.781 37 A CB 0.290 19.314 19.000 0.040 0.000 1.019 37 A HN 0.367 nan 8.150 nan 0.000 0.490 38 E N 0.552 120.803 120.200 0.084 0.000 2.389 38 E HA 0.177 4.496 4.350 -0.052 0.000 0.199 38 E C -0.569 176.089 176.600 0.096 0.000 0.978 38 E CA 0.323 56.773 56.400 0.084 0.000 0.912 38 E CB 0.631 30.391 29.700 0.099 0.000 0.907 38 E HN 0.389 nan 8.360 nan 0.000 0.494 39 V N 1.505 121.473 119.914 0.091 0.000 2.709 39 V HA 0.335 4.423 4.120 -0.052 0.000 0.308 39 V C -0.778 175.330 176.094 0.023 0.000 1.062 39 V CA -0.837 61.512 62.300 0.081 0.000 0.901 39 V CB 2.326 34.184 31.823 0.058 0.000 1.003 39 V HN -0.172 nan 8.190 nan 0.000 0.425 40 V N 3.029 122.950 119.914 0.011 0.000 2.577 40 V HA 0.488 4.577 4.120 -0.052 0.000 0.303 40 V C 0.166 176.239 176.094 -0.035 0.000 1.042 40 V CA -0.635 61.654 62.300 -0.020 0.000 0.872 40 V CB 2.424 34.231 31.823 -0.028 0.000 0.998 40 V HN 1.010 nan 8.190 nan 0.000 0.423 41 T N 2.235 116.754 114.554 -0.059 0.000 2.910 41 T HA 0.729 5.048 4.350 -0.052 0.000 0.293 41 T C -0.266 174.406 174.700 -0.047 0.000 1.015 41 T CA -0.460 61.597 62.100 -0.072 0.000 1.094 41 T CB 1.481 70.287 68.868 -0.103 0.000 0.968 41 T HN 0.953 nan 8.240 nan 0.000 0.521 42 V N -0.547 119.344 119.914 -0.038 0.000 3.078 42 V HA 0.808 4.896 4.120 -0.052 0.000 0.311 42 V C -0.006 176.073 176.094 -0.026 0.000 1.138 42 V CA -1.080 61.202 62.300 -0.030 0.000 1.007 42 V CB 1.647 33.453 31.823 -0.028 0.000 1.045 42 V HN 0.979 nan 8.190 nan 0.000 0.432 43 S N 0.534 116.220 115.700 -0.022 0.000 2.713 43 S HA 0.762 5.201 4.470 -0.052 0.000 0.283 43 S C -0.462 174.133 174.600 -0.007 0.000 1.161 43 S CA -0.505 57.683 58.200 -0.021 0.000 0.999 43 S CB 1.692 64.878 63.200 -0.023 0.000 1.039 43 S HN 0.794 nan 8.310 nan 0.000 0.548 44 V N 3.058 122.968 119.914 -0.007 0.000 2.284 44 V HA 0.452 4.541 4.120 -0.052 0.000 0.274 44 V C -0.002 176.092 176.094 0.000 0.000 1.023 44 V CA -0.454 61.847 62.300 0.002 0.000 0.808 44 V CB 0.433 32.259 31.823 0.006 0.000 1.035 44 V HN 0.681 nan 8.190 nan 0.000 0.445 45 R N 2.811 123.313 120.500 0.005 0.000 2.902 45 R HA 0.664 4.973 4.340 -0.052 0.000 0.258 45 R C -0.312 175.993 176.300 0.008 0.000 1.071 45 R CA -1.158 54.945 56.100 0.004 0.000 1.024 45 R CB 2.044 32.348 30.300 0.006 0.000 1.184 45 R HN 0.484 nan 8.270 nan 0.000 0.492 46 R N 0.645 121.148 120.500 0.006 0.000 2.401 46 R HA 0.100 4.409 4.340 -0.052 0.000 0.299 46 R C -0.360 175.946 176.300 0.011 0.000 1.064 46 R CA -0.189 55.916 56.100 0.008 0.000 1.000 46 R CB 0.637 30.940 30.300 0.004 0.000 0.973 46 R HN 0.264 nan 8.270 nan 0.000 0.438 47 V N 4.128 124.049 119.914 0.013 0.000 2.434 47 V HA -0.078 4.011 4.120 -0.052 0.000 0.281 47 V C 0.898 177.000 176.094 0.013 0.000 1.005 47 V CA 0.542 62.851 62.300 0.015 0.000 1.089 47 V CB 0.288 32.120 31.823 0.015 0.000 0.978 47 V HN 0.727 nan 8.190 nan 0.000 0.474 57 L N 1.587 122.716 121.223 -0.157 0.000 2.044 57 L HA 0.368 4.677 4.340 -0.052 0.000 0.205 57 L C 2.522 179.206 176.870 -0.310 0.000 1.075 57 L CA 1.582 56.049 54.840 -0.622 0.000 0.747 57 L CB -0.440 41.307 42.059 -0.519 0.000 0.903 57 L HN 0.214 nan 8.230 nan 0.000 0.435 58 L N -0.258 120.875 121.223 -0.151 0.000 2.263 58 L HA -0.231 4.078 4.340 -0.052 0.000 0.216 58 L C 2.267 179.092 176.870 -0.076 0.000 1.111 58 L CA 1.840 56.624 54.840 -0.093 0.000 0.773 58 L CB -0.527 41.505 42.059 -0.046 0.000 0.906 58 L HN 0.558 nan 8.230 nan 0.000 0.439 59 E N -0.788 119.372 120.200 -0.067 0.000 2.364 59 E HA 0.048 4.367 4.350 -0.052 0.000 0.196 59 E C 1.864 178.434 176.600 -0.051 0.000 0.990 59 E CA 0.642 57.019 56.400 -0.039 0.000 0.886 59 E CB -0.041 29.655 29.700 -0.006 0.000 0.866 59 E HN 0.313 nan 8.360 nan 0.000 0.493 60 A N 0.984 123.744 122.820 -0.099 0.000 2.238 60 A HA 0.180 4.469 4.320 -0.052 0.000 0.208 60 A C 1.681 179.181 177.584 -0.140 0.000 1.177 60 A CA 0.299 52.273 52.037 -0.105 0.000 0.804 60 A CB -0.138 18.774 19.000 -0.147 0.000 0.823 60 A HN 0.224 nan 8.150 nan 0.000 0.482 61 L N 0.078 121.217 121.223 -0.140 0.000 2.857 61 L HA 0.157 4.465 4.340 -0.052 0.000 0.249 61 L C 0.412 177.244 176.870 -0.064 0.000 1.172 61 L CA -0.238 54.533 54.840 -0.115 0.000 0.980 61 L CB 0.220 42.200 42.059 -0.132 0.000 1.299 61 L HN 0.553 nan 8.230 nan 0.000 0.535 62 E N -0.305 119.864 120.200 -0.052 0.000 2.360 62 E HA 0.408 4.726 4.350 -0.052 0.000 0.269 62 E C 1.004 177.590 176.600 -0.024 0.000 1.022 62 E CA 0.500 56.881 56.400 -0.031 0.000 0.887 62 E CB 0.928 30.613 29.700 -0.025 0.000 0.990 62 E HN 0.172 nan 8.360 nan 0.000 0.426 63 G N 1.824 110.615 108.800 -0.014 0.000 2.307 63 G HA2 -0.249 3.680 3.960 -0.052 0.000 0.210 63 G HA3 -0.249 3.680 3.960 -0.052 0.000 0.210 63 G C 0.203 175.104 174.900 0.001 0.000 1.005 63 G CA -0.075 45.020 45.100 -0.008 0.000 0.634 63 G HN 1.257 nan 8.290 nan 0.000 0.496 64 V N -1.843 118.072 119.914 0.001 0.000 3.166 64 V HA 0.899 4.988 4.120 -0.052 0.000 0.317 64 V C 0.381 176.499 176.094 0.040 0.000 1.136 64 V CA -1.423 60.890 62.300 0.022 0.000 1.035 64 V CB 1.618 33.450 31.823 0.015 0.000 1.110 64 V HN 0.343 nan 8.190 nan 0.000 0.450 65 R N 0.754 121.307 120.500 0.089 0.000 2.457 65 R HA 0.612 4.920 4.340 -0.052 0.000 0.284 65 R C -0.991 175.417 176.300 0.180 0.000 1.024 65 R CA -0.669 55.519 56.100 0.147 0.000 1.025 65 R CB 1.382 31.832 30.300 0.251 0.000 1.063 65 R HN 0.695 nan 8.270 nan 0.000 0.493 66 L N 3.867 125.207 121.223 0.196 0.000 2.275 66 L HA 0.298 4.607 4.340 -0.052 0.000 0.288 66 L C -0.502 176.552 176.870 0.306 0.000 1.046 66 L CA -0.792 54.151 54.840 0.171 0.000 0.805 66 L CB 1.084 43.208 42.059 0.107 0.000 1.193 66 L HN 0.240 nan 8.230 nan 0.000 0.426 67 L N 7.623 128.907 121.223 0.102 0.000 2.262 67 L HA 0.542 4.850 4.340 -0.052 0.000 0.288 67 L C -2.390 174.464 176.870 -0.027 0.000 1.035 67 L CA -2.066 52.731 54.840 -0.071 0.000 0.820 67 L CB 0.920 42.763 42.059 -0.361 0.000 1.204 67 L HN 0.230 nan 8.230 nan 0.000 0.424 68 P HA 0.257 nan 4.420 nan 0.000 0.281 68 P C -1.368 175.925 177.300 -0.011 0.000 1.252 68 P CA -0.256 62.868 63.100 0.040 0.000 0.778 68 P CB 0.532 32.294 31.700 0.103 0.000 0.895 69 N N 0.199 118.876 118.700 -0.037 0.000 2.471 69 N HA 0.448 5.157 4.740 -0.052 0.000 0.288 69 N C -0.077 175.403 175.510 -0.050 0.000 1.220 69 N CA -0.779 52.235 53.050 -0.058 0.000 0.893 69 N CB 1.099 39.533 38.487 -0.088 0.000 1.256 69 N HN 0.251 nan 8.380 nan 0.000 0.534 70 T N -2.612 111.907 114.554 -0.057 0.000 3.258 70 T HA 0.408 4.727 4.350 -0.052 0.000 0.263 70 T C 0.511 175.183 174.700 -0.045 0.000 0.983 70 T CA -0.765 61.305 62.100 -0.051 0.000 0.907 70 T CB -0.753 68.078 68.868 -0.062 0.000 1.096 70 T HN 0.704 nan 8.240 nan 0.000 0.556 71 A N 0.099 122.884 122.820 -0.059 0.000 2.555 71 A HA 0.513 4.802 4.320 -0.052 0.000 0.233 71 A C 1.756 179.314 177.584 -0.044 0.000 1.060 71 A CA 0.531 52.529 52.037 -0.065 0.000 0.759 71 A CB -0.988 17.961 19.000 -0.084 0.000 0.995 71 A HN 1.724 nan 8.150 nan 0.000 0.506 72 G N 0.050 108.826 108.800 -0.039 0.000 2.241 72 G HA2 0.135 4.064 3.960 -0.052 0.000 0.244 72 G HA3 0.135 4.064 3.960 -0.052 0.000 0.244 72 G C 0.630 175.519 174.900 -0.019 0.000 0.998 72 G CA 0.545 45.628 45.100 -0.028 0.000 0.621 72 G HN 2.306 nan 8.290 nan 0.000 0.519 73 A N 0.008 122.817 122.820 -0.018 0.000 2.409 73 A HA 0.752 5.041 4.320 -0.052 0.000 0.267 73 A C 1.098 178.681 177.584 -0.002 0.000 1.127 73 A CA 0.722 52.752 52.037 -0.012 0.000 0.795 73 A CB 0.346 19.335 19.000 -0.017 0.000 1.061 73 A HN 0.413 nan 8.150 nan 0.000 0.502 74 R N 0.449 120.948 120.500 -0.002 0.000 2.290 74 R HA 0.126 4.435 4.340 -0.052 0.000 0.197 74 R C 0.321 176.624 176.300 0.005 0.000 0.913 74 R CA 1.251 57.353 56.100 0.004 0.000 1.040 74 R CB 0.395 30.696 30.300 0.001 0.000 0.992 74 R HN 0.850 nan 8.270 nan 0.000 0.500 75 T N -4.853 109.701 114.554 -0.000 0.000 2.865 75 T HA 0.585 4.903 4.350 -0.052 0.000 0.294 75 T C 0.906 175.603 174.700 -0.007 0.000 1.119 75 T CA -0.468 61.632 62.100 -0.001 0.000 1.007 75 T CB 1.747 70.614 68.868 -0.002 0.000 1.225 75 T HN -0.098 nan 8.240 nan 0.000 0.515 76 A N 0.264 123.080 122.820 -0.007 0.000 1.902 76 A HA -0.075 4.214 4.320 -0.052 0.000 0.217 76 A C 2.149 179.721 177.584 -0.020 0.000 1.181 76 A CA 1.887 53.916 52.037 -0.015 0.000 0.623 76 A CB -1.035 17.959 19.000 -0.010 0.000 0.818 76 A HN 1.006 nan 8.150 nan 0.000 0.443 77 E N 0.225 120.417 120.200 -0.012 0.000 2.085 77 E HA -0.267 4.052 4.350 -0.052 0.000 0.194 77 E C 1.749 178.340 176.600 -0.015 0.000 0.994 77 E CA 1.685 58.078 56.400 -0.011 0.000 0.801 77 E CB -0.241 29.456 29.700 -0.005 0.000 0.743 77 E HN 0.752 nan 8.360 nan 0.000 0.453 78 E N -0.101 120.090 120.200 -0.015 0.000 2.208 78 E HA -0.100 4.218 4.350 -0.052 0.000 0.193 78 E C 1.923 178.506 176.600 -0.028 0.000 0.988 78 E CA 0.676 57.066 56.400 -0.017 0.000 0.828 78 E CB -0.002 29.691 29.700 -0.012 0.000 0.763 78 E HN 0.388 nan 8.360 nan 0.000 0.478 79 A N 0.736 123.535 122.820 -0.035 0.000 1.854 79 A HA -0.117 4.172 4.320 -0.052 0.000 0.214 79 A C 2.425 179.954 177.584 -0.092 0.000 1.192 79 A CA 0.939 52.943 52.037 -0.056 0.000 0.611 79 A CB -0.672 18.298 19.000 -0.050 0.000 0.832 79 A HN 0.116 nan 8.150 nan 0.000 0.442 80 V N 0.437 120.298 119.914 -0.089 0.000 2.568 80 V HA -0.264 3.824 4.120 -0.052 0.000 0.253 80 V C 2.618 178.663 176.094 -0.081 0.000 1.072 80 V CA 2.278 64.508 62.300 -0.117 0.000 1.084 80 V CB -0.940 30.844 31.823 -0.065 0.000 0.676 80 V HN 0.639 nan 8.190 nan 0.000 0.469 81 R N -0.104 120.368 120.500 -0.046 0.000 2.066 81 R HA -0.079 4.230 4.340 -0.052 0.000 0.232 81 R C 2.291 178.580 176.300 -0.019 0.000 1.131 81 R CA 1.467 57.555 56.100 -0.019 0.000 0.955 81 R CB -0.231 30.062 30.300 -0.011 0.000 0.851 81 R HN 0.435 nan 8.270 nan 0.000 0.432 82 L N 0.458 121.660 121.223 -0.034 0.000 2.141 82 L HA -0.091 4.218 4.340 -0.052 0.000 0.209 82 L C 2.673 179.524 176.870 -0.031 0.000 1.094 82 L CA 1.090 55.915 54.840 -0.026 0.000 0.763 82 L CB -0.435 41.603 42.059 -0.033 0.000 0.908 82 L HN 0.342 nan 8.230 nan 0.000 0.437 83 A N 0.162 122.922 122.820 -0.100 0.000 1.873 83 A HA -0.206 4.083 4.320 -0.052 0.000 0.215 83 A C 2.367 179.974 177.584 0.038 0.000 1.186 83 A CA 1.394 53.325 52.037 -0.177 0.000 0.616 83 A CB -0.430 18.228 19.000 -0.570 0.000 0.823 83 A HN 0.279 nan 8.150 nan 0.000 0.442 84 R N -0.582 119.958 120.500 0.066 0.000 2.094 84 R HA -0.133 4.176 4.340 -0.052 0.000 0.239 84 R C 2.093 178.486 176.300 0.156 0.000 1.137 84 R CA 1.819 58.041 56.100 0.204 0.000 0.943 84 R CB -0.628 29.745 30.300 0.122 0.000 0.850 84 R HN 0.525 nan 8.270 nan 0.000 0.433 85 L N -0.641 120.634 121.223 0.086 0.000 2.083 85 L HA -0.111 4.198 4.340 -0.052 0.000 0.209 85 L C 2.545 179.462 176.870 0.078 0.000 1.083 85 L CA 1.357 56.236 54.840 0.066 0.000 0.752 85 L CB -0.676 41.406 42.059 0.039 0.000 0.899 85 L HN 0.413 nan 8.230 nan 0.000 0.433 86 G N -0.417 108.438 108.800 0.091 0.000 2.422 86 G HA2 -0.252 3.676 3.960 -0.052 0.000 0.218 86 G HA3 -0.252 3.676 3.960 -0.052 0.000 0.218 86 G C 1.758 176.747 174.900 0.149 0.000 1.140 86 G CA 0.512 45.673 45.100 0.103 0.000 0.775 86 G HN 0.265 nan 8.290 nan 0.000 0.545 87 R N 0.405 121.036 120.500 0.218 0.000 2.062 87 R HA -0.040 4.269 4.340 -0.052 0.000 0.231 87 R C 2.567 178.919 176.300 0.086 0.000 1.136 87 R CA 1.710 57.929 56.100 0.198 0.000 0.948 87 R CB -0.408 30.040 30.300 0.247 0.000 0.845 87 R HN 0.418 nan 8.270 nan 0.000 0.430 88 L N -0.625 120.643 121.223 0.074 0.000 2.376 88 L HA 0.060 4.368 4.340 -0.052 0.000 0.219 88 L C 1.976 178.865 176.870 0.032 0.000 1.133 88 L CA 1.277 56.138 54.840 0.036 0.000 0.816 88 L CB -0.512 41.566 42.059 0.032 0.000 0.933 88 L HN 0.113 nan 8.230 nan 0.000 0.449 89 L N 0.071 121.322 121.223 0.047 0.000 2.217 89 L HA -0.056 4.253 4.340 -0.052 0.000 0.211 89 L C 2.222 179.112 176.870 0.033 0.000 1.107 89 L CA 1.531 56.392 54.840 0.036 0.000 0.783 89 L CB -0.283 41.800 42.059 0.039 0.000 0.919 89 L HN 0.696 nan 8.230 nan 0.000 0.442 90 T N -6.409 108.174 114.554 0.048 0.000 2.959 90 T HA 0.237 4.556 4.350 -0.052 0.000 0.254 90 T C 1.447 176.158 174.700 0.017 0.000 1.003 90 T CA 0.502 62.628 62.100 0.044 0.000 0.950 90 T CB 0.951 69.872 68.868 0.088 0.000 1.090 90 T HN 0.298 nan 8.240 nan 0.000 0.503 91 G N 1.577 110.382 108.800 0.009 0.000 2.184 91 G HA2 -0.239 3.690 3.960 -0.052 0.000 0.264 91 G HA3 -0.239 3.690 3.960 -0.052 0.000 0.264 91 G C -0.039 174.821 174.900 -0.067 0.000 0.975 91 G CA 0.325 45.406 45.100 -0.031 0.000 0.642 91 G HN 0.622 nan 8.290 nan 0.000 0.536 92 E N -0.396 119.783 120.200 -0.035 0.000 2.374 92 E HA 0.341 4.660 4.350 -0.052 0.000 0.260 92 E C 1.216 177.757 176.600 -0.099 0.000 1.101 92 E CA -0.617 55.714 56.400 -0.116 0.000 0.907 92 E CB 0.881 30.574 29.700 -0.011 0.000 1.014 92 E HN 0.309 nan 8.360 nan 0.000 0.427 93 R N 0.873 121.233 120.500 -0.234 0.000 2.223 93 R HA 0.001 4.310 4.340 -0.052 0.000 0.198 93 R C 0.067 176.426 176.300 0.098 0.000 0.984 93 R CA 0.289 56.283 56.100 -0.176 0.000 1.018 93 R CB 0.256 30.425 30.300 -0.219 0.000 0.945 93 R HN 0.391 nan 8.270 nan 0.000 0.479 94 W N -0.327 121.008 121.300 0.058 0.000 2.509 94 W HA 0.597 5.312 4.660 0.091 0.000 0.351 94 W C -0.919 175.715 176.519 0.192 0.000 1.107 94 W CA -1.902 55.525 57.345 0.136 0.000 1.264 94 W CB -0.011 29.484 29.460 0.059 0.000 1.312 94 W HN -0.313 nan 8.180 nan 0.000 0.608 95 V N 1.987 122.117 119.914 0.360 0.000 2.969 95 V HA 0.379 4.468 4.120 -0.052 0.000 0.304 95 V C -0.818 175.270 176.094 -0.010 0.000 1.192 95 V CA -1.467 60.915 62.300 0.136 0.000 0.962 95 V CB 2.003 33.892 31.823 0.110 0.000 1.045 95 V HN 0.676 nan 8.190 nan 0.000 0.428 96 K N 5.732 126.086 120.400 -0.076 0.000 2.183 96 K HA 0.350 4.638 4.320 -0.052 0.000 0.272 96 K C -0.490 176.089 176.600 -0.035 0.000 1.113 96 K CA -0.595 55.650 56.287 -0.070 0.000 0.949 96 K CB 0.528 32.964 32.500 -0.108 0.000 1.365 96 K HN 0.633 nan 8.250 nan 0.000 0.420 97 L N 3.667 124.884 121.223 -0.010 0.000 2.559 97 L HA 0.052 4.361 4.340 -0.052 0.000 0.274 97 L C -0.581 176.325 176.870 0.060 0.000 1.205 97 L CA 1.193 56.031 54.840 -0.003 0.000 0.907 97 L CB 0.309 42.369 42.059 0.001 0.000 1.153 97 L HN 0.728 nan 8.230 nan 0.000 0.490 98 E N 3.685 123.913 120.200 0.045 0.000 2.294 98 E HA 0.458 4.777 4.350 -0.052 0.000 0.272 98 E C -1.851 174.796 176.600 0.078 0.000 0.896 98 E CA -0.520 55.947 56.400 0.111 0.000 0.802 98 E CB 1.430 31.133 29.700 0.004 0.000 1.267 98 E HN 0.415 nan 8.360 nan 0.000 0.406 99 V N 6.766 126.749 119.914 0.116 0.000 2.327 99 V HA 0.399 4.488 4.120 -0.052 0.000 0.272 99 V C -0.393 175.746 176.094 0.076 0.000 1.019 99 V CA -0.421 61.916 62.300 0.062 0.000 0.814 99 V CB 0.820 32.663 31.823 0.033 0.000 1.040 99 V HN 0.640 nan 8.190 nan 0.000 0.440 100 I N 7.532 128.142 120.570 0.067 0.000 2.405 100 I HA 0.332 4.471 4.170 -0.052 0.000 0.280 100 I C -1.271 174.867 176.117 0.035 0.000 1.027 100 I CA -1.723 59.618 61.300 0.069 0.000 1.161 100 I CB 2.525 40.571 38.000 0.078 0.000 1.300 100 I HN 0.366 nan 8.210 nan 0.000 0.463 101 P HA -0.114 nan 4.420 nan 0.000 0.212 101 P C 0.228 177.538 177.300 0.017 0.000 1.180 101 P CA 1.205 64.317 63.100 0.021 0.000 0.902 101 P CB 0.258 31.972 31.700 0.023 0.000 0.778 102 D N -0.131 120.287 120.400 0.030 0.000 2.428 102 D HA 0.162 4.770 4.640 -0.052 0.000 0.221 102 D C -1.809 174.490 176.300 -0.002 0.000 1.123 102 D CA -2.188 51.821 54.000 0.016 0.000 0.869 102 D CB 0.848 41.678 40.800 0.049 0.000 1.032 102 D HN 0.006 nan 8.370 nan 0.000 0.506 103 P HA -0.012 nan 4.420 nan 0.000 0.239 103 P C 1.172 178.397 177.300 -0.125 0.000 1.184 103 P CA 0.418 63.485 63.100 -0.056 0.000 0.760 103 P CB 0.367 32.033 31.700 -0.057 0.000 0.884 104 T N -1.136 113.295 114.554 -0.204 0.000 2.684 104 T HA -0.164 4.155 4.350 -0.052 0.000 0.267 104 T C 0.993 175.335 174.700 -0.597 0.000 1.036 104 T CA 1.716 63.544 62.100 -0.452 0.000 1.148 104 T CB -0.611 67.874 68.868 -0.639 0.000 0.863 104 T HN 0.185 nan 8.240 nan 0.000 0.436 105 Y N -0.497 119.784 120.300 -0.031 0.000 2.444 105 Y HA 0.519 5.036 4.550 -0.055 0.000 0.252 105 Y C 1.219 177.094 175.900 -0.041 0.000 1.091 105 Y CA -0.769 57.301 58.100 -0.051 0.000 1.276 105 Y CB 0.181 38.622 38.460 -0.031 0.000 1.170 105 Y HN -0.056 nan 8.280 nan 0.000 0.517 106 L N -0.029 121.250 121.223 0.093 0.000 4.351 106 L HA -0.265 4.044 4.340 -0.052 0.000 0.410 106 L C -0.693 176.286 176.870 0.181 0.000 1.150 106 L CA 0.059 54.953 54.840 0.089 0.000 0.961 106 L CB -1.800 40.277 42.059 0.029 0.000 2.130 106 L HN 0.125 nan 8.230 nan 0.000 0.787 107 L N 1.836 123.156 121.223 0.162 0.000 2.416 107 L HA 0.309 4.618 4.340 -0.052 0.000 0.272 107 L C -1.545 175.375 176.870 0.083 0.000 1.161 107 L CA -1.431 53.474 54.840 0.107 0.000 0.845 107 L CB 0.372 42.473 42.059 0.070 0.000 1.119 107 L HN -0.149 nan 8.230 nan 0.000 0.464 108 P HA 0.091 nan 4.420 nan 0.000 0.279 108 P C -1.111 176.171 177.300 -0.029 0.000 1.252 108 P CA -0.536 62.554 63.100 -0.016 0.000 0.811 108 P CB 0.825 32.407 31.700 -0.197 0.000 1.035 109 D N 2.014 122.411 120.400 -0.005 0.000 2.277 109 D HA 0.127 4.735 4.640 -0.052 0.000 0.249 109 D C -1.593 174.696 176.300 -0.019 0.000 1.134 109 D CA -2.027 51.969 54.000 -0.007 0.000 0.863 109 D CB 1.175 41.978 40.800 0.006 0.000 1.143 109 D HN 0.065 nan 8.370 nan 0.000 0.458 110 P HA -0.147 nan 4.420 nan 0.000 0.213 110 P C 1.591 178.885 177.300 -0.010 0.000 1.170 110 P CA 0.479 63.568 63.100 -0.019 0.000 0.898 110 P CB 0.236 31.927 31.700 -0.014 0.000 0.787 111 L N -0.297 120.923 121.223 -0.005 0.000 2.056 111 L HA -0.088 4.220 4.340 -0.052 0.000 0.207 111 L C 2.129 178.999 176.870 -0.001 0.000 1.078 111 L CA 2.006 56.845 54.840 -0.002 0.000 0.749 111 L CB -1.374 40.685 42.059 -0.001 0.000 0.901 111 L HN -0.176 nan 8.230 nan 0.000 0.433 112 E N -0.480 119.720 120.200 -0.001 0.000 2.051 112 E HA -0.184 4.135 4.350 -0.052 0.000 0.192 112 E C 2.117 178.716 176.600 -0.001 0.000 0.991 112 E CA 1.908 58.308 56.400 0.000 0.000 0.799 112 E CB -0.632 29.070 29.700 0.003 0.000 0.748 112 E HN 0.495 nan 8.360 nan 0.000 0.449 113 T N 1.725 116.278 114.554 -0.001 0.000 2.881 113 T HA -0.122 4.197 4.350 -0.052 0.000 0.270 113 T C 1.840 176.540 174.700 0.000 0.000 1.068 113 T CA 0.623 62.723 62.100 -0.000 0.000 1.131 113 T CB -0.156 68.709 68.868 -0.006 0.000 0.871 113 T HN 0.001 nan 8.240 nan 0.000 0.479 114 L N 0.917 122.140 121.223 -0.000 0.000 2.072 114 L HA 0.101 4.410 4.340 -0.052 0.000 0.205 114 L C 2.238 179.111 176.870 0.005 0.000 1.079 114 L CA 1.746 56.588 54.840 0.004 0.000 0.752 114 L CB -0.316 41.745 42.059 0.003 0.000 0.906 114 L HN 0.015 nan 8.230 nan 0.000 0.436 115 K N -0.690 119.712 120.400 0.003 0.000 2.057 115 K HA -0.078 4.211 4.320 -0.052 0.000 0.206 115 K C 2.051 178.651 176.600 0.000 0.000 1.050 115 K CA 1.220 57.509 56.287 0.003 0.000 0.935 115 K CB -0.316 32.185 32.500 0.002 0.000 0.715 115 K HN 0.441 nan 8.250 nan 0.000 0.439 116 A N 1.497 124.313 122.820 -0.006 0.000 1.933 116 A HA -0.115 4.174 4.320 -0.052 0.000 0.218 116 A C 2.337 179.910 177.584 -0.019 0.000 1.175 116 A CA 1.804 53.829 52.037 -0.019 0.000 0.628 116 A CB -0.560 18.424 19.000 -0.027 0.000 0.814 116 A HN 0.338 nan 8.150 nan 0.000 0.444 117 A N -0.295 122.523 122.820 -0.003 0.000 1.933 117 A HA -0.165 4.123 4.320 -0.052 0.000 0.218 117 A C 2.009 179.608 177.584 0.025 0.000 1.175 117 A CA 1.811 53.855 52.037 0.011 0.000 0.628 117 A CB -0.478 18.535 19.000 0.020 0.000 0.814 117 A HN 0.697 nan 8.150 nan 0.000 0.444 118 E N -0.461 119.752 120.200 0.021 0.000 2.028 118 E HA -0.218 4.101 4.350 -0.052 0.000 0.191 118 E C 2.273 178.894 176.600 0.036 0.000 0.988 118 E CA 1.197 57.614 56.400 0.029 0.000 0.799 118 E CB -0.142 29.570 29.700 0.021 0.000 0.755 118 E HN 0.524 nan 8.360 nan 0.000 0.447 119 R N 0.077 120.592 120.500 0.026 0.000 2.105 119 R HA -0.070 4.239 4.340 -0.052 0.000 0.239 119 R C 2.507 178.841 176.300 0.058 0.000 1.135 119 R CA 1.133 57.254 56.100 0.034 0.000 0.967 119 R CB -0.174 30.135 30.300 0.016 0.000 0.861 119 R HN 0.288 nan 8.270 nan 0.000 0.442 120 L N -0.063 121.180 121.223 0.034 0.000 2.083 120 L HA -0.173 4.136 4.340 -0.052 0.000 0.209 120 L C 2.094 179.094 176.870 0.216 0.000 1.083 120 L CA 1.330 56.202 54.840 0.054 0.000 0.752 120 L CB -0.182 41.828 42.059 -0.083 0.000 0.899 120 L HN 0.301 nan 8.230 nan 0.000 0.433 121 I N -0.415 120.240 120.570 0.142 0.000 2.876 121 I HA -0.217 3.921 4.170 -0.052 0.000 0.264 121 I C 2.507 178.692 176.117 0.114 0.000 1.204 121 I CA 0.635 62.021 61.300 0.144 0.000 1.485 121 I CB -0.037 38.021 38.000 0.098 0.000 1.103 121 I HN 0.305 nan 8.210 nan 0.000 0.446 122 E N 1.473 121.731 120.200 0.096 0.000 2.274 122 E HA -0.195 4.124 4.350 -0.052 0.000 0.194 122 E C 1.190 177.843 176.600 0.087 0.000 0.996 122 E CA 0.938 57.383 56.400 0.074 0.000 0.840 122 E CB 0.050 29.784 29.700 0.057 0.000 0.772 122 E HN 0.528 nan 8.360 nan 0.000 0.491 123 E N 0.576 120.865 120.200 0.147 0.000 2.403 123 E HA -0.017 4.302 4.350 -0.052 0.000 0.188 123 E C -0.496 176.170 176.600 0.110 0.000 1.056 123 E CA 0.285 56.787 56.400 0.170 0.000 0.892 123 E CB 0.124 30.003 29.700 0.299 0.000 1.049 123 E HN 0.254 nan 8.360 nan 0.000 0.465 124 D N -0.979 119.469 120.400 0.080 0.000 3.091 124 D HA -0.186 4.423 4.640 -0.052 0.000 0.216 124 D C -0.824 175.436 176.300 -0.065 0.000 1.129 124 D CA 0.381 54.371 54.000 -0.015 0.000 0.913 124 D CB -1.388 39.356 40.800 -0.092 0.000 1.101 124 D HN 0.095 nan 8.370 nan 0.000 0.426 125 F N 0.101 120.073 119.950 0.037 0.000 2.371 125 F HA 0.474 4.966 4.527 -0.059 0.000 0.329 125 F C 0.937 176.781 175.800 0.074 0.000 1.107 125 F CA -0.451 57.584 58.000 0.058 0.000 1.137 125 F CB 0.903 39.938 39.000 0.059 0.000 1.214 125 F HN -0.092 nan 8.300 nan 0.000 0.536 126 L N 3.830 125.264 121.223 0.352 0.000 2.287 126 L HA 0.331 4.640 4.340 -0.052 0.000 0.280 126 L C -0.970 176.066 176.870 0.275 0.000 1.055 126 L CA -0.572 54.435 54.840 0.278 0.000 0.863 126 L CB 0.492 42.726 42.059 0.291 0.000 1.245 126 L HN 0.247 nan 8.230 nan 0.000 0.432 127 V N 5.041 125.070 119.914 0.191 0.000 2.498 127 V HA 0.179 4.267 4.120 -0.052 0.000 0.279 127 V C 0.112 176.263 176.094 0.096 0.000 1.048 127 V CA -0.385 61.993 62.300 0.130 0.000 0.967 127 V CB 1.575 33.451 31.823 0.089 0.000 0.988 127 V HN 0.410 nan 8.190 nan 0.000 0.473 128 L N 8.407 129.665 121.223 0.057 0.000 2.335 128 L HA 0.418 4.727 4.340 -0.052 0.000 0.268 128 L C -2.265 174.632 176.870 0.045 0.000 1.037 128 L CA -1.360 53.502 54.840 0.036 0.000 0.895 128 L CB 1.474 43.513 42.059 -0.034 0.000 1.266 128 L HN 0.448 nan 8.230 nan 0.000 0.439 129 P HA 0.009 nan 4.420 nan 0.000 0.280 129 P C -0.939 176.416 177.300 0.091 0.000 1.300 129 P CA -0.277 62.861 63.100 0.064 0.000 0.785 129 P CB 0.280 32.008 31.700 0.046 0.000 0.874 130 Y N 7.040 127.328 120.300 -0.020 0.000 2.465 130 Y HA 0.359 4.865 4.550 -0.072 0.000 0.331 130 Y C 0.202 176.092 175.900 -0.015 0.000 1.102 130 Y CA -0.164 57.920 58.100 -0.027 0.000 1.358 130 Y CB 0.323 38.761 38.460 -0.038 0.000 1.213 130 Y HN 0.405 nan 8.280 nan 0.000 0.525 131 M N 4.347 123.557 119.600 -0.650 0.000 2.644 131 M HA 0.713 5.162 4.480 -0.052 0.000 0.273 131 M C -0.339 175.678 176.300 -0.472 0.000 1.253 131 M CA -0.927 54.081 55.300 -0.487 0.000 0.852 131 M CB 1.318 33.818 32.600 -0.166 0.000 1.708 131 M HN 0.702 nan 8.290 nan 0.000 0.471 132 G N 0.763 109.383 108.800 -0.301 0.000 2.667 132 G HA2 0.477 4.406 3.960 -0.052 0.000 0.250 132 G HA3 0.477 4.406 3.960 -0.052 0.000 0.250 132 G C -2.388 172.443 174.900 -0.115 0.000 1.212 132 G CA -1.179 43.808 45.100 -0.189 0.000 0.874 132 G HN 0.627 nan 8.290 nan 0.000 0.561 133 P HA 0.100 nan 4.420 nan 0.000 0.238 133 P C -0.610 176.794 177.300 0.173 0.000 1.714 133 P CA -0.023 63.035 63.100 -0.071 0.000 0.908 133 P CB 0.167 31.810 31.700 -0.095 0.000 1.893 134 D N 1.197 121.718 120.400 0.202 0.000 2.428 134 D HA 0.043 4.652 4.640 -0.052 0.000 0.221 134 D C 1.075 177.504 176.300 0.214 0.000 1.123 134 D CA -0.500 53.607 54.000 0.178 0.000 0.869 134 D CB 0.869 41.711 40.800 0.071 0.000 1.032 134 D HN -0.076 nan 8.370 nan 0.000 0.506 135 L N 5.162 126.443 121.223 0.096 0.000 2.046 135 L HA -0.160 4.149 4.340 -0.052 0.000 0.208 135 L C 1.878 178.610 176.870 -0.231 0.000 1.077 135 L CA 1.658 56.267 54.840 -0.386 0.000 0.747 135 L CB -0.430 41.401 42.059 -0.380 0.000 0.896 135 L HN 0.307 nan 8.230 nan 0.000 0.432 136 V N -0.472 119.384 119.914 -0.097 0.000 2.295 136 V HA -0.272 3.816 4.120 -0.052 0.000 0.246 136 V C 2.525 178.591 176.094 -0.047 0.000 1.049 136 V CA 1.770 64.028 62.300 -0.070 0.000 1.024 136 V CB -0.786 31.015 31.823 -0.037 0.000 0.648 136 V HN 0.525 nan 8.190 nan 0.000 0.447 137 L N 0.890 122.104 121.223 -0.016 0.000 2.083 137 L HA -0.082 4.226 4.340 -0.052 0.000 0.209 137 L C 2.429 179.302 176.870 0.005 0.000 1.083 137 L CA 2.236 57.077 54.840 0.001 0.000 0.752 137 L CB -0.858 41.211 42.059 0.016 0.000 0.899 137 L HN 0.221 nan 8.230 nan 0.000 0.433 138 A N -0.755 122.069 122.820 0.007 0.000 1.933 138 A HA -0.220 4.069 4.320 -0.052 0.000 0.218 138 A C 2.360 179.919 177.584 -0.042 0.000 1.175 138 A CA 1.836 53.880 52.037 0.012 0.000 0.628 138 A CB -0.505 18.463 19.000 -0.053 0.000 0.814 138 A HN 0.469 nan 8.150 nan 0.000 0.444 139 K N -0.855 119.491 120.400 -0.091 0.000 2.097 139 K HA -0.078 4.210 4.320 -0.052 0.000 0.205 139 K C 2.256 178.838 176.600 -0.031 0.000 1.050 139 K CA 0.845 57.090 56.287 -0.071 0.000 0.938 139 K CB -0.158 32.289 32.500 -0.087 0.000 0.718 139 K HN 0.327 nan 8.250 nan 0.000 0.442 140 R N 0.853 121.340 120.500 -0.022 0.000 2.066 140 R HA -0.036 4.273 4.340 -0.052 0.000 0.232 140 R C 2.405 178.708 176.300 0.006 0.000 1.131 140 R CA 0.826 56.922 56.100 -0.007 0.000 0.955 140 R CB -0.708 29.589 30.300 -0.005 0.000 0.851 140 R HN 0.217 nan 8.270 nan 0.000 0.432 141 L N 0.490 121.720 121.223 0.012 0.000 2.127 141 L HA -0.185 4.124 4.340 -0.052 0.000 0.211 141 L C 2.564 179.453 176.870 0.031 0.000 1.089 141 L CA 1.336 56.192 54.840 0.026 0.000 0.757 141 L CB -0.500 41.582 42.059 0.038 0.000 0.899 141 L HN 0.196 nan 8.230 nan 0.000 0.434 142 A N -0.453 122.381 122.820 0.024 0.000 1.929 142 A HA -0.051 4.237 4.320 -0.052 0.000 0.216 142 A C 2.416 180.015 177.584 0.024 0.000 1.176 142 A CA 1.360 53.414 52.037 0.028 0.000 0.628 142 A CB -0.494 18.515 19.000 0.015 0.000 0.816 142 A HN 0.389 nan 8.150 nan 0.000 0.444 143 A N -0.678 122.150 122.820 0.014 0.000 2.119 143 A HA 0.190 4.479 4.320 -0.052 0.000 0.216 143 A C 1.964 179.560 177.584 0.020 0.000 1.152 143 A CA 0.799 52.844 52.037 0.014 0.000 0.708 143 A CB -0.412 18.591 19.000 0.006 0.000 0.805 143 A HN 0.450 nan 8.150 nan 0.000 0.460 144 L N -1.457 119.780 121.223 0.024 0.000 2.291 144 L HA 0.075 4.383 4.340 -0.052 0.000 0.214 144 L C 1.514 178.406 176.870 0.037 0.000 1.120 144 L CA 0.925 55.782 54.840 0.029 0.000 0.799 144 L CB -0.092 41.985 42.059 0.030 0.000 0.925 144 L HN 0.607 nan 8.230 nan 0.000 0.446 145 G N 0.071 108.896 108.800 0.041 0.000 2.237 145 G HA2 -0.195 3.734 3.960 -0.052 0.000 0.153 145 G HA3 -0.195 3.734 3.960 -0.052 0.000 0.153 145 G C 0.125 175.064 174.900 0.064 0.000 1.039 145 G CA 0.057 45.187 45.100 0.050 0.000 0.719 145 G HN 0.145 nan 8.290 nan 0.000 0.491 146 T N -0.159 114.433 114.554 0.064 0.000 2.889 146 T HA 0.635 4.954 4.350 -0.052 0.000 0.291 146 T C 1.571 176.324 174.700 0.088 0.000 0.995 146 T CA 0.894 63.041 62.100 0.078 0.000 1.092 146 T CB 1.096 70.007 68.868 0.072 0.000 0.954 146 T HN 1.205 nan 8.240 nan 0.000 0.506 147 A N 3.736 126.619 122.820 0.105 0.000 2.178 147 A HA 0.364 4.652 4.320 -0.052 0.000 0.211 147 A C 0.979 178.640 177.584 0.127 0.000 1.157 147 A CA 0.438 52.544 52.037 0.115 0.000 0.780 147 A CB 0.042 19.124 19.000 0.136 0.000 0.828 147 A HN 0.773 nan 8.150 nan 0.000 0.476 148 T N -1.694 112.932 114.554 0.120 0.000 2.762 148 T HA 0.536 4.855 4.350 -0.052 0.000 0.301 148 T C -1.261 173.509 174.700 0.117 0.000 1.299 148 T CA 0.148 62.328 62.100 0.133 0.000 1.005 148 T CB 1.836 70.787 68.868 0.137 0.000 1.377 148 T HN 0.695 nan 8.240 nan 0.000 0.504 149 V N -0.681 119.311 119.914 0.130 0.000 2.733 149 V HA 0.703 4.791 4.120 -0.052 0.000 0.306 149 V C -0.972 175.182 176.094 0.100 0.000 1.084 149 V CA -0.940 61.440 62.300 0.133 0.000 0.905 149 V CB 1.836 33.782 31.823 0.204 0.000 1.010 149 V HN 0.882 nan 8.190 nan 0.000 0.424 150 M N 5.513 125.148 119.600 0.058 0.000 2.236 150 M HA 0.392 4.841 4.480 -0.052 0.000 0.228 150 M C -2.901 173.365 176.300 -0.057 0.000 0.906 150 M CA -1.300 54.012 55.300 0.020 0.000 0.761 150 M CB 1.696 34.345 32.600 0.081 0.000 1.439 150 M HN 0.426 nan 8.290 nan 0.000 0.394 151 P HA 0.170 nan 4.420 nan 0.000 0.271 151 P C -0.740 176.439 177.300 -0.202 0.000 1.220 151 P CA -0.332 62.571 63.100 -0.329 0.000 0.768 151 P CB 0.361 31.588 31.700 -0.788 0.000 0.848 152 L N 0.874 122.008 121.223 -0.149 0.000 2.371 152 L HA 0.619 4.928 4.340 -0.052 0.000 0.272 152 L C 1.465 178.294 176.870 -0.068 0.000 1.124 152 L CA -0.187 54.634 54.840 -0.030 0.000 0.816 152 L CB -0.269 41.828 42.059 0.063 0.000 1.129 152 L HN 0.328 nan 8.230 nan 0.000 0.448 153 A N 2.204 125.002 122.820 -0.037 0.000 1.968 153 A HA 0.596 4.885 4.320 -0.052 0.000 0.217 153 A C 1.152 178.735 177.584 -0.002 0.000 1.169 153 A CA 1.251 53.265 52.037 -0.038 0.000 0.638 153 A CB -0.469 18.515 19.000 -0.027 0.000 0.812 153 A HN 1.329 nan 8.150 nan 0.000 0.446 154 A N -2.463 120.364 122.820 0.011 0.000 2.515 154 A HA 0.583 4.872 4.320 -0.052 0.000 0.292 154 A C -3.164 174.383 177.584 -0.061 0.000 1.065 154 A CA -1.172 50.886 52.037 0.035 0.000 0.641 154 A CB -0.249 18.831 19.000 0.134 0.000 1.306 154 A HN -0.079 nan 8.150 nan 0.000 0.441 155 P HA 0.130 nan 4.420 nan 0.000 0.261 155 P C -0.224 176.943 177.300 -0.222 0.000 1.173 155 P CA 0.577 63.539 63.100 -0.230 0.000 0.760 155 P CB -0.085 31.345 31.700 -0.451 0.000 0.783 156 I N 2.416 122.923 120.570 -0.105 0.000 2.826 156 I HA -0.109 4.030 4.170 -0.052 0.000 0.295 156 I C 1.767 177.792 176.117 -0.154 0.000 1.213 156 I CA 1.307 62.539 61.300 -0.113 0.000 1.436 156 I CB -0.599 37.339 38.000 -0.103 0.000 1.348 156 I HN 0.747 nan 8.210 nan 0.000 0.570 157 G N 3.998 112.715 108.800 -0.138 0.000 2.212 157 G HA2 -0.376 3.552 3.960 -0.052 0.000 0.266 157 G HA3 -0.376 3.552 3.960 -0.052 0.000 0.266 157 G C 1.148 175.958 174.900 -0.150 0.000 0.978 157 G CA 0.825 45.847 45.100 -0.129 0.000 0.632 157 G HN 0.751 nan 8.290 nan 0.000 0.537 158 S N -0.115 115.433 115.700 -0.254 0.000 2.356 158 S HA 0.247 4.686 4.470 -0.052 0.000 0.223 158 S C 2.665 177.166 174.600 -0.165 0.000 1.032 158 S CA 1.968 59.925 58.200 -0.405 0.000 1.005 158 S CB -0.712 61.898 63.200 -0.982 0.000 0.867 158 S HN 2.477 nan 8.310 nan 0.000 0.449 159 G N -0.390 108.377 108.800 -0.055 0.000 2.148 159 G HA2 -0.226 3.703 3.960 -0.052 0.000 0.254 159 G HA3 -0.226 3.703 3.960 -0.052 0.000 0.254 159 G C 0.447 175.526 174.900 0.298 0.000 0.981 159 G CA 0.373 45.553 45.100 0.132 0.000 0.670 159 G HN 0.413 nan 8.290 nan 0.000 0.528 160 W N 0.315 121.644 121.300 0.049 0.000 2.315 160 W HA 0.275 4.906 4.660 -0.048 0.000 0.323 160 W C 1.852 178.345 176.519 -0.043 0.000 1.233 160 W CA 2.899 60.254 57.345 0.016 0.000 1.267 160 W CB -0.920 28.531 29.460 -0.014 0.000 1.160 160 W HN 1.379 nan 8.180 nan 0.000 0.474 161 G N -2.414 106.445 108.800 0.099 0.000 2.260 161 G HA2 -0.075 3.854 3.960 -0.052 0.000 0.250 161 G HA3 -0.075 3.854 3.960 -0.052 0.000 0.250 161 G C -1.323 173.416 174.900 -0.269 0.000 1.340 161 G CA -0.419 44.378 45.100 -0.506 0.000 1.056 161 G HN -0.009 nan 8.290 nan 0.000 0.471 162 V N 2.505 122.219 119.914 -0.333 0.000 2.346 162 V HA 0.204 4.293 4.120 -0.052 0.000 0.320 162 V C 1.851 177.903 176.094 -0.071 0.000 1.663 162 V CA -0.017 62.200 62.300 -0.139 0.000 1.667 162 V CB 0.031 31.785 31.823 -0.115 0.000 1.465 162 V HN 0.568 nan 8.190 nan 0.000 0.524 163 R N 0.473 120.964 120.500 -0.014 0.000 2.237 163 R HA -0.041 4.268 4.340 -0.052 0.000 0.219 163 R C 1.348 177.651 176.300 0.006 0.000 1.080 163 R CA 0.689 56.797 56.100 0.015 0.000 0.995 163 R CB -0.541 29.835 30.300 0.126 0.000 0.875 163 R HN 0.464 nan 8.270 nan 0.000 0.462 164 T N 1.146 115.697 114.554 -0.005 0.000 3.273 164 T HA 0.090 4.409 4.350 -0.052 0.000 0.254 164 T C 1.334 176.014 174.700 -0.034 0.000 1.002 164 T CA -0.193 61.895 62.100 -0.021 0.000 0.913 164 T CB 0.113 68.956 68.868 -0.042 0.000 1.056 164 T HN 0.020 nan 8.240 nan 0.000 0.576 165 R N 2.979 123.461 120.500 -0.030 0.000 2.097 165 R HA -0.049 4.260 4.340 -0.052 0.000 0.236 165 R C 2.342 178.637 176.300 -0.008 0.000 1.135 165 R CA 2.284 58.369 56.100 -0.026 0.000 0.934 165 R CB -1.141 29.144 30.300 -0.024 0.000 0.846 165 R HN 0.322 nan 8.270 nan 0.000 0.431 166 A N 0.195 123.014 122.820 -0.002 0.000 1.986 166 A HA -0.136 4.153 4.320 -0.052 0.000 0.220 166 A C 2.372 179.975 177.584 0.032 0.000 1.171 166 A CA 1.840 53.884 52.037 0.011 0.000 0.640 166 A CB -0.589 18.415 19.000 0.006 0.000 0.811 166 A HN 0.395 nan 8.150 nan 0.000 0.451 167 L N -1.218 120.026 121.223 0.034 0.000 2.162 167 L HA 0.038 4.347 4.340 -0.052 0.000 0.205 167 L C 2.244 179.201 176.870 0.145 0.000 1.086 167 L CA 0.364 55.254 54.840 0.084 0.000 0.778 167 L CB -0.286 41.814 42.059 0.068 0.000 0.928 167 L HN 0.313 nan 8.230 nan 0.000 0.446 168 L N -0.316 120.924 121.223 0.029 0.000 2.362 168 L HA -0.159 4.150 4.340 -0.052 0.000 0.219 168 L C 2.268 179.193 176.870 0.092 0.000 1.134 168 L CA 0.870 55.702 54.840 -0.012 0.000 0.807 168 L CB -0.303 41.690 42.059 -0.110 0.000 0.927 168 L HN 0.339 nan 8.230 nan 0.000 0.447 169 E N 0.120 120.367 120.200 0.078 0.000 2.106 169 E HA -0.171 4.147 4.350 -0.052 0.000 0.192 169 E C 2.315 178.975 176.600 0.099 0.000 0.984 169 E CA 0.805 57.247 56.400 0.070 0.000 0.806 169 E CB 0.076 29.803 29.700 0.044 0.000 0.750 169 E HN 0.483 nan 8.360 nan 0.000 0.458 170 L N -0.189 121.114 121.223 0.132 0.000 2.093 170 L HA -0.155 4.154 4.340 -0.052 0.000 0.208 170 L C 2.206 179.127 176.870 0.086 0.000 1.085 170 L CA 0.917 55.813 54.840 0.093 0.000 0.755 170 L CB -0.474 41.633 42.059 0.079 0.000 0.904 170 L HN 0.144 nan 8.230 nan 0.000 0.435 171 F N 0.656 120.596 119.950 -0.017 0.000 2.126 171 F HA -0.237 4.262 4.527 -0.047 0.000 0.299 171 F C 2.667 178.453 175.800 -0.024 0.000 1.096 171 F CA 1.450 59.438 58.000 -0.020 0.000 1.255 171 F CB -0.695 38.288 39.000 -0.027 0.000 0.997 171 F HN 0.021 nan 8.300 nan 0.000 0.479 172 A N -0.246 122.673 122.820 0.165 0.000 1.933 172 A HA -0.184 4.105 4.320 -0.052 0.000 0.218 172 A C 2.279 179.893 177.584 0.049 0.000 1.175 172 A CA 1.593 53.669 52.037 0.065 0.000 0.628 172 A CB -0.583 18.436 19.000 0.032 0.000 0.814 172 A HN 0.322 nan 8.150 nan 0.000 0.444 173 R N -0.366 120.161 120.500 0.045 0.000 2.090 173 R HA -0.014 4.295 4.340 -0.052 0.000 0.228 173 R C 0.566 176.871 176.300 0.007 0.000 1.110 173 R CA 1.142 57.259 56.100 0.028 0.000 0.973 173 R CB -0.005 30.307 30.300 0.019 0.000 0.869 173 R HN 0.371 nan 8.270 nan 0.000 0.440 174 E N 0.878 121.064 120.200 -0.023 0.000 2.336 174 E HA -0.034 4.284 4.350 -0.052 0.000 0.214 174 E C 0.646 177.228 176.600 -0.031 0.000 1.144 174 E CA -0.012 56.358 56.400 -0.049 0.000 1.294 174 E CB 0.631 30.259 29.700 -0.120 0.000 1.263 174 E HN 0.259 nan 8.360 nan 0.000 0.439 175 K N 1.101 121.507 120.400 0.011 0.000 2.103 175 K HA -0.144 4.145 4.320 -0.052 0.000 0.207 175 K C 1.662 178.281 176.600 0.032 0.000 1.048 175 K CA 1.432 57.737 56.287 0.031 0.000 0.930 175 K CB 0.105 32.628 32.500 0.038 0.000 0.716 175 K HN 0.112 nan 8.250 nan 0.000 0.444 176 A N 0.443 123.280 122.820 0.027 0.000 2.169 176 A HA -0.020 4.269 4.320 -0.052 0.000 0.212 176 A C 1.861 179.458 177.584 0.021 0.000 1.153 176 A CA 1.123 53.180 52.037 0.033 0.000 0.756 176 A CB -0.184 18.836 19.000 0.034 0.000 0.813 176 A HN 0.514 nan 8.150 nan 0.000 0.471 177 S N -0.991 114.710 115.700 0.002 0.000 2.503 177 S HA 0.349 4.788 4.470 -0.052 0.000 0.217 177 S C 0.513 175.108 174.600 -0.007 0.000 0.999 177 S CA -0.296 57.899 58.200 -0.008 0.000 0.914 177 S CB -0.360 62.822 63.200 -0.030 0.000 0.782 177 S HN 0.317 nan 8.310 nan 0.000 0.520 178 L N 2.262 123.484 121.223 -0.003 0.000 2.375 178 L HA 0.545 4.854 4.340 -0.052 0.000 0.268 178 L C -2.145 174.758 176.870 0.055 0.000 1.058 178 L CA -2.753 52.096 54.840 0.014 0.000 0.803 178 L CB 0.619 42.683 42.059 0.008 0.000 1.212 178 L HN 0.022 nan 8.230 nan 0.000 0.451 179 P HA 0.160 nan 4.420 nan 0.000 0.274 179 P C -2.637 174.741 177.300 0.130 0.000 1.260 179 P CA -1.391 61.771 63.100 0.102 0.000 0.793 179 P CB -0.767 30.997 31.700 0.106 0.000 1.048 180 P HA -0.040 nan 4.420 nan 0.000 0.261 180 P C -0.525 176.870 177.300 0.158 0.000 1.173 180 P CA 0.606 63.827 63.100 0.202 0.000 0.760 180 P CB 0.004 31.940 31.700 0.393 0.000 0.783 181 V N 5.460 125.428 119.914 0.090 0.000 2.333 181 V HA 0.167 4.256 4.120 -0.052 0.000 0.274 181 V C 0.297 176.382 176.094 -0.015 0.000 1.028 181 V CA -0.417 61.928 62.300 0.074 0.000 0.851 181 V CB 1.451 33.337 31.823 0.105 0.000 1.000 181 V HN 0.217 nan 8.190 nan 0.000 0.456 182 V N 5.981 125.899 119.914 0.007 0.000 2.398 182 V HA 0.410 4.499 4.120 -0.052 0.000 0.286 182 V C 0.020 176.085 176.094 -0.047 0.000 1.026 182 V CA -0.683 61.598 62.300 -0.031 0.000 0.868 182 V CB 1.882 33.729 31.823 0.040 0.000 0.982 182 V HN 0.559 nan 8.190 nan 0.000 0.443 183 V N 5.510 125.382 119.914 -0.070 0.000 2.364 183 V HA 0.418 4.506 4.120 -0.052 0.000 0.272 183 V C -0.304 175.773 176.094 -0.029 0.000 1.036 183 V CA -0.454 61.805 62.300 -0.068 0.000 0.880 183 V CB 1.240 33.014 31.823 -0.082 0.000 0.991 183 V HN 1.057 nan 8.190 nan 0.000 0.460 184 D N 3.752 124.151 120.400 -0.001 0.000 2.423 184 D HA 0.707 5.315 4.640 -0.052 0.000 0.235 184 D C -0.099 176.219 176.300 0.032 0.000 1.011 184 D CA -0.540 53.464 54.000 0.007 0.000 0.963 184 D CB 1.836 42.641 40.800 0.008 0.000 1.349 184 D HN 1.105 nan 8.370 nan 0.000 0.508 185 A N -0.520 122.294 122.820 -0.011 0.000 1.799 185 A HA 0.378 4.667 4.320 -0.052 0.000 0.229 185 A C 0.918 178.499 177.584 -0.004 0.000 1.331 185 A CA 0.996 53.025 52.037 -0.014 0.000 0.677 185 A CB -1.865 17.164 19.000 0.048 0.000 1.174 185 A HN 1.956 nan 8.150 nan 0.000 0.240 186 G N 0.206 108.998 108.800 -0.013 0.000 2.977 186 G HA2 0.183 4.112 3.960 -0.052 0.000 0.211 186 G HA3 0.183 4.112 3.960 -0.052 0.000 0.211 186 G C 0.079 175.021 174.900 0.069 0.000 0.994 186 G CA -0.071 45.029 45.100 0.000 0.000 0.795 186 G HN 1.502 nan 8.290 nan 0.000 0.518 187 L N 1.613 122.904 121.223 0.113 0.000 2.331 187 L HA 0.631 4.939 4.340 -0.052 0.000 0.278 187 L C 1.504 178.603 176.870 0.381 0.000 1.106 187 L CA 0.384 55.401 54.840 0.296 0.000 0.824 187 L CB 1.498 43.736 42.059 0.299 0.000 1.142 187 L HN 0.156 nan 8.230 nan 0.000 0.443 188 G N 3.872 113.039 108.800 0.613 0.000 2.815 188 G HA2 0.361 4.290 3.960 -0.052 0.000 0.215 188 G HA3 0.361 4.290 3.960 -0.052 0.000 0.215 188 G C 0.139 175.136 174.900 0.162 0.000 1.054 188 G CA -0.029 45.275 45.100 0.340 0.000 0.832 188 G HN 0.321 nan 8.290 nan 0.000 0.557 189 L N -0.355 120.738 121.223 -0.218 0.000 2.350 189 L HA 0.407 4.716 4.340 -0.052 0.000 0.260 189 L C -1.894 174.533 176.870 -0.737 0.000 1.015 189 L CA -2.247 52.276 54.840 -0.527 0.000 0.821 189 L CB 2.958 44.572 42.059 -0.741 0.000 1.370 189 L HN -0.236 nan 8.230 nan 0.000 0.416 190 P HA -0.138 nan 4.420 nan 0.000 0.218 190 P C 1.453 178.497 177.300 -0.428 0.000 1.149 190 P CA 1.167 63.590 63.100 -1.127 0.000 0.817 190 P CB 0.142 31.293 31.700 -0.915 0.000 0.785 191 S N -1.632 113.857 115.700 -0.352 0.000 2.419 191 S HA -0.244 4.194 4.470 -0.052 0.000 0.233 191 S C 1.790 176.397 174.600 0.012 0.000 1.016 191 S CA 1.090 59.199 58.200 -0.153 0.000 0.974 191 S CB -1.735 61.382 63.200 -0.137 0.000 0.786 191 S HN 0.336 nan 8.310 nan 0.000 0.492 192 H N 1.524 120.558 119.070 -0.059 0.000 2.293 192 H HA 0.084 4.606 4.556 -0.056 0.000 0.300 192 H C 2.708 178.050 175.328 0.024 0.000 1.082 192 H CA 0.910 56.964 56.048 0.009 0.000 1.308 192 H CB -0.300 29.503 29.762 0.069 0.000 1.375 192 H HN 0.589 nan 8.280 nan 0.000 0.495 193 A N 1.343 124.277 122.820 0.190 0.000 1.902 193 A HA -0.157 4.132 4.320 -0.052 0.000 0.217 193 A C 2.572 180.192 177.584 0.059 0.000 1.181 193 A CA 1.402 53.528 52.037 0.148 0.000 0.623 193 A CB -0.951 18.197 19.000 0.245 0.000 0.818 193 A HN 0.477 nan 8.150 nan 0.000 0.443 194 A N -0.197 122.637 122.820 0.023 0.000 1.883 194 A HA -0.250 4.039 4.320 -0.052 0.000 0.217 194 A C 2.036 179.628 177.584 0.013 0.000 1.186 194 A CA 2.025 54.066 52.037 0.006 0.000 0.624 194 A CB -0.691 18.300 19.000 -0.015 0.000 0.822 194 A HN 0.701 nan 8.150 nan 0.000 0.444 195 E N -0.344 119.873 120.200 0.029 0.000 2.070 195 E HA -0.184 4.135 4.350 -0.052 0.000 0.197 195 E C 1.878 178.478 176.600 0.000 0.000 1.004 195 E CA 1.789 58.203 56.400 0.024 0.000 0.805 195 E CB -0.217 29.509 29.700 0.042 0.000 0.744 195 E HN 0.300 nan 8.360 nan 0.000 0.451 196 V N 1.034 120.947 119.914 -0.002 0.000 2.343 196 V HA -0.279 3.810 4.120 -0.052 0.000 0.247 196 V C 2.429 178.476 176.094 -0.078 0.000 1.051 196 V CA 1.706 63.983 62.300 -0.038 0.000 1.036 196 V CB -0.350 31.455 31.823 -0.030 0.000 0.654 196 V HN 0.439 nan 8.190 nan 0.000 0.451 197 M N -0.928 118.633 119.600 -0.065 0.000 2.319 197 M HA -0.109 4.339 4.480 -0.052 0.000 0.265 197 M C 2.050 178.289 176.300 -0.102 0.000 1.068 197 M CA 1.349 56.586 55.300 -0.104 0.000 1.118 197 M CB -0.998 31.566 32.600 -0.061 0.000 1.395 197 M HN 0.412 nan 8.290 nan 0.000 0.435 198 E N 0.542 120.724 120.200 -0.030 0.000 2.268 198 E HA -0.079 4.239 4.350 -0.052 0.000 0.195 198 E C 1.985 178.597 176.600 0.020 0.000 0.995 198 E CA 0.639 57.062 56.400 0.038 0.000 0.836 198 E CB -0.064 29.665 29.700 0.048 0.000 0.763 198 E HN 0.452 nan 8.360 nan 0.000 0.491 199 L N -0.998 120.177 121.223 -0.079 0.000 2.395 199 L HA 0.030 4.339 4.340 -0.052 0.000 0.218 199 L C 1.489 178.183 176.870 -0.294 0.000 1.130 199 L CA 0.697 55.483 54.840 -0.090 0.000 0.826 199 L CB 0.042 42.059 42.059 -0.071 0.000 0.941 199 L HN 0.366 nan 8.230 nan 0.000 0.451 200 G N -0.368 108.020 108.800 -0.687 0.000 2.163 200 G HA2 -0.206 3.722 3.960 -0.052 0.000 0.213 200 G HA3 -0.206 3.722 3.960 -0.052 0.000 0.213 200 G C 0.223 174.777 174.900 -0.577 0.000 0.991 200 G CA -0.469 43.836 45.100 -1.326 0.000 0.653 200 G HN 0.131 nan 8.290 nan 0.000 0.518 201 L N 0.552 121.567 121.223 -0.347 0.000 2.473 201 L HA 0.242 4.551 4.340 -0.052 0.000 0.268 201 L C 1.408 178.122 176.870 -0.260 0.000 1.215 201 L CA -0.091 54.618 54.840 -0.219 0.000 0.823 201 L CB 0.277 42.242 42.059 -0.157 0.000 1.099 201 L HN 0.073 nan 8.230 nan 0.000 0.483 202 D N 0.660 120.918 120.400 -0.237 0.000 2.137 202 D HA 0.109 4.717 4.640 -0.052 0.000 0.202 202 D C 0.376 176.306 176.300 -0.616 0.000 0.970 202 D CA 1.171 54.947 54.000 -0.373 0.000 0.837 202 D CB 0.602 41.245 40.800 -0.261 0.000 0.981 202 D HN 0.606 nan 8.370 nan 0.000 0.475 203 A N -0.047 122.491 122.820 -0.470 0.000 2.564 203 A HA 0.520 4.809 4.320 -0.052 0.000 0.291 203 A C -1.271 176.193 177.584 -0.201 0.000 1.102 203 A CA -0.649 51.120 52.037 -0.447 0.000 0.660 203 A CB 1.330 19.886 19.000 -0.740 0.000 1.283 203 A HN -0.028 nan 8.150 nan 0.000 0.430 204 V N -1.759 118.084 119.914 -0.118 0.000 2.914 204 V HA 0.883 4.972 4.120 -0.052 0.000 0.314 204 V C -0.714 175.363 176.094 -0.029 0.000 1.084 204 V CA -0.783 61.488 62.300 -0.048 0.000 0.963 204 V CB 1.684 33.508 31.823 0.002 0.000 1.025 204 V HN 1.183 nan 8.190 nan 0.000 0.432 205 L N 3.090 124.292 121.223 -0.034 0.000 2.343 205 L HA 0.789 5.098 4.340 -0.052 0.000 0.278 205 L C -1.074 175.738 176.870 -0.096 0.000 0.996 205 L CA -0.394 54.414 54.840 -0.053 0.000 0.831 205 L CB 1.566 43.598 42.059 -0.046 0.000 1.232 205 L HN 0.704 nan 8.230 nan 0.000 0.413 206 V N 4.877 124.697 119.914 -0.158 0.000 2.667 206 V HA 0.547 4.635 4.120 -0.052 0.000 0.308 206 V C -0.140 175.825 176.094 -0.214 0.000 1.048 206 V CA -0.425 61.714 62.300 -0.268 0.000 0.928 206 V CB 1.721 33.182 31.823 -0.603 0.000 1.004 206 V HN 0.884 nan 8.190 nan 0.000 0.444 207 N N 1.361 119.938 118.700 -0.206 0.000 2.801 207 N HA -0.026 4.682 4.740 -0.052 0.000 0.280 207 N C 1.464 176.849 175.510 -0.209 0.000 0.835 207 N CA 1.055 54.005 53.050 -0.166 0.000 1.145 207 N CB 0.322 38.731 38.487 -0.131 0.000 1.516 207 N HN 0.515 nan 8.380 nan 0.000 1.122 208 T N 1.036 115.488 114.554 -0.169 0.000 2.821 208 T HA 0.077 4.396 4.350 -0.052 0.000 0.267 208 T C 1.805 176.429 174.700 -0.126 0.000 1.046 208 T CA 1.569 63.578 62.100 -0.152 0.000 1.139 208 T CB -0.509 68.295 68.868 -0.107 0.000 0.871 208 T HN 0.432 nan 8.240 nan 0.000 0.454 209 A N 1.192 123.952 122.820 -0.101 0.000 1.902 209 A HA -0.022 4.266 4.320 -0.052 0.000 0.217 209 A C 2.299 179.882 177.584 -0.002 0.000 1.181 209 A CA 1.223 53.260 52.037 0.000 0.000 0.623 209 A CB -0.703 18.347 19.000 0.084 0.000 0.818 209 A HN 0.518 nan 8.150 nan 0.000 0.443 210 I N -0.837 119.652 120.570 -0.135 0.000 2.277 210 I HA -0.167 3.972 4.170 -0.052 0.000 0.243 210 I C 2.947 179.015 176.117 -0.081 0.000 1.094 210 I CA 0.966 62.236 61.300 -0.051 0.000 1.393 210 I CB -0.375 37.585 38.000 -0.067 0.000 1.078 210 I HN 0.356 nan 8.210 nan 0.000 0.417 211 A N 0.212 122.852 122.820 -0.300 0.000 1.897 211 A HA -0.149 4.139 4.320 -0.052 0.000 0.215 211 A C 2.126 179.574 177.584 -0.226 0.000 1.181 211 A CA 1.192 52.929 52.037 -0.502 0.000 0.620 211 A CB -0.444 17.967 19.000 -0.982 0.000 0.821 211 A HN 0.354 nan 8.150 nan 0.000 0.443 212 E N 0.056 120.160 120.200 -0.160 0.000 2.478 212 E HA 0.111 4.430 4.350 -0.052 0.000 0.198 212 E C 0.811 177.391 176.600 -0.033 0.000 1.046 212 E CA 0.283 56.632 56.400 -0.085 0.000 0.870 212 E CB -0.175 29.485 29.700 -0.066 0.000 0.818 212 E HN 0.597 nan 8.360 nan 0.000 0.527 213 A N 0.986 123.797 122.820 -0.015 0.000 2.332 213 A HA 0.046 4.334 4.320 -0.052 0.000 0.258 213 A C 1.240 178.837 177.584 0.022 0.000 1.087 213 A CA -0.350 51.700 52.037 0.021 0.000 0.802 213 A CB 0.613 19.645 19.000 0.053 0.000 1.042 213 A HN 0.026 nan 8.150 nan 0.000 0.489 214 Q N 0.073 119.888 119.800 0.025 0.000 2.061 214 Q HA -0.140 4.169 4.340 -0.052 0.000 0.204 214 Q C -0.216 175.805 176.000 0.034 0.000 0.984 214 Q CA 1.396 57.214 55.803 0.024 0.000 0.846 214 Q CB 0.059 28.810 28.738 0.021 0.000 0.902 214 Q HN 0.775 nan 8.270 nan 0.000 0.421 215 D N -0.489 119.936 120.400 0.042 0.000 2.483 215 D HA 0.161 4.770 4.640 -0.052 0.000 0.281 215 D C -1.993 174.350 176.300 0.073 0.000 1.174 215 D CA -2.046 51.985 54.000 0.052 0.000 0.938 215 D CB 1.195 42.021 40.800 0.043 0.000 1.002 215 D HN -0.130 nan 8.370 nan 0.000 0.501 216 P HA -0.143 nan 4.420 nan 0.000 0.216 216 P C -1.613 175.769 177.300 0.137 0.000 1.157 216 P CA 1.269 64.448 63.100 0.132 0.000 0.880 216 P CB -0.468 31.350 31.700 0.197 0.000 0.791 217 P HA -0.129 nan 4.420 nan 0.000 0.216 217 P C 1.508 178.858 177.300 0.082 0.000 1.153 217 P CA 1.977 65.128 63.100 0.086 0.000 0.848 217 P CB -0.651 31.086 31.700 0.061 0.000 0.787 218 A N -0.724 122.140 122.820 0.074 0.000 1.877 218 A HA -0.216 4.073 4.320 -0.052 0.000 0.216 218 A C 2.278 179.914 177.584 0.087 0.000 1.186 218 A CA 2.299 54.375 52.037 0.065 0.000 0.620 218 A CB -1.551 17.479 19.000 0.049 0.000 0.822 218 A HN 0.111 nan 8.150 nan 0.000 0.443 219 M N 0.105 119.773 119.600 0.113 0.000 2.213 219 M HA 0.011 4.460 4.480 -0.052 0.000 0.263 219 M C 2.084 178.543 176.300 0.266 0.000 1.062 219 M CA 1.534 56.940 55.300 0.176 0.000 1.105 219 M CB -0.542 32.173 32.600 0.192 0.000 1.385 219 M HN 0.384 nan 8.290 nan 0.000 0.417 220 A N -0.640 122.295 122.820 0.193 0.000 1.933 220 A HA -0.216 4.073 4.320 -0.052 0.000 0.218 220 A C 2.114 179.801 177.584 0.171 0.000 1.175 220 A CA 1.993 54.136 52.037 0.176 0.000 0.628 220 A CB -0.886 18.186 19.000 0.120 0.000 0.814 220 A HN 0.694 nan 8.150 nan 0.000 0.444 221 E N -0.097 120.179 120.200 0.127 0.000 2.046 221 E HA -0.060 4.259 4.350 -0.052 0.000 0.190 221 E C 2.182 178.840 176.600 0.096 0.000 0.982 221 E CA 0.946 57.404 56.400 0.096 0.000 0.800 221 E CB -0.312 29.427 29.700 0.065 0.000 0.756 221 E HN 0.484 nan 8.360 nan 0.000 0.449 222 A N 0.785 123.654 122.820 0.082 0.000 1.884 222 A HA -0.240 4.049 4.320 -0.052 0.000 0.219 222 A C 2.013 179.601 177.584 0.006 0.000 1.197 222 A CA 1.862 53.907 52.037 0.012 0.000 0.637 222 A CB -1.283 17.694 19.000 -0.038 0.000 0.827 222 A HN 0.441 nan 8.150 nan 0.000 0.450 223 F N -0.380 119.574 119.950 0.007 0.000 2.161 223 F HA -0.170 4.334 4.527 -0.038 0.000 0.300 223 F C 2.504 178.311 175.800 0.011 0.000 1.089 223 F CA 1.919 59.923 58.000 0.007 0.000 1.282 223 F CB -0.216 38.793 39.000 0.015 0.000 1.010 223 F HN 0.219 nan 8.300 nan 0.000 0.485 224 R N 0.636 121.261 120.500 0.208 0.000 2.080 224 R HA -0.188 4.120 4.340 -0.052 0.000 0.236 224 R C 2.212 178.560 176.300 0.079 0.000 1.137 224 R CA 1.771 57.946 56.100 0.126 0.000 0.943 224 R CB -0.687 29.673 30.300 0.099 0.000 0.846 224 R HN 0.300 nan 8.270 nan 0.000 0.431 225 L N 0.334 121.589 121.223 0.054 0.000 2.127 225 L HA -0.161 4.148 4.340 -0.052 0.000 0.211 225 L C 2.719 179.595 176.870 0.011 0.000 1.089 225 L CA 1.356 56.211 54.840 0.025 0.000 0.757 225 L CB -0.498 41.566 42.059 0.009 0.000 0.899 225 L HN 0.337 nan 8.230 nan 0.000 0.434 226 A N -0.404 122.414 122.820 -0.004 0.000 1.897 226 A HA -0.096 4.193 4.320 -0.052 0.000 0.215 226 A C 2.302 179.892 177.584 0.011 0.000 1.181 226 A CA 1.454 53.474 52.037 -0.029 0.000 0.620 226 A CB -0.664 18.266 19.000 -0.116 0.000 0.821 226 A HN 0.187 nan 8.150 nan 0.000 0.443 227 V N 0.025 119.969 119.914 0.050 0.000 2.427 227 V HA -0.250 3.839 4.120 -0.052 0.000 0.248 227 V C 2.336 178.441 176.094 0.019 0.000 1.051 227 V CA 2.209 64.531 62.300 0.038 0.000 1.048 227 V CB -0.862 30.994 31.823 0.054 0.000 0.666 227 V HN 0.614 nan 8.190 nan 0.000 0.456 228 E N 0.271 120.489 120.200 0.030 0.000 2.072 228 E HA -0.142 4.177 4.350 -0.052 0.000 0.191 228 E C 2.363 178.978 176.600 0.024 0.000 0.985 228 E CA 1.240 57.657 56.400 0.029 0.000 0.801 228 E CB -0.326 29.395 29.700 0.035 0.000 0.750 228 E HN 0.594 nan 8.360 nan 0.000 0.452 229 A N 0.920 123.751 122.820 0.018 0.000 1.858 229 A HA -0.120 4.169 4.320 -0.052 0.000 0.216 229 A C 2.429 180.027 177.584 0.022 0.000 1.190 229 A CA 1.788 53.833 52.037 0.015 0.000 0.617 229 A CB -1.251 17.750 19.000 0.002 0.000 0.827 229 A HN 0.382 nan 8.150 nan 0.000 0.443 230 G N -0.598 108.212 108.800 0.017 0.000 2.422 230 G HA2 -0.263 3.665 3.960 -0.052 0.000 0.218 230 G HA3 -0.263 3.665 3.960 -0.052 0.000 0.218 230 G C 1.707 176.634 174.900 0.045 0.000 1.146 230 G CA 1.350 46.464 45.100 0.023 0.000 0.769 230 G HN 0.526 nan 8.290 nan 0.000 0.547 231 R N 0.712 121.232 120.500 0.033 0.000 2.075 231 R HA 0.067 4.376 4.340 -0.052 0.000 0.232 231 R C 2.366 178.731 176.300 0.108 0.000 1.126 231 R CA 1.634 57.768 56.100 0.056 0.000 0.963 231 R CB -0.505 29.804 30.300 0.016 0.000 0.858 231 R HN 0.299 nan 8.270 nan 0.000 0.435 232 K N -0.371 120.070 120.400 0.068 0.000 2.097 232 K HA 0.029 4.318 4.320 -0.052 0.000 0.205 232 K C 1.956 178.590 176.600 0.056 0.000 1.050 232 K CA 1.292 57.613 56.287 0.056 0.000 0.938 232 K CB -0.190 32.332 32.500 0.036 0.000 0.718 232 K HN 0.283 nan 8.250 nan 0.000 0.442 233 A N 0.444 123.304 122.820 0.066 0.000 1.908 233 A HA -0.238 4.050 4.320 -0.052 0.000 0.218 233 A C 2.072 179.709 177.584 0.088 0.000 1.181 233 A CA 1.609 53.683 52.037 0.062 0.000 0.627 233 A CB -0.856 18.180 19.000 0.061 0.000 0.818 233 A HN 0.480 nan 8.150 nan 0.000 0.445 234 Y N 0.431 120.729 120.300 -0.005 0.000 2.181 234 Y HA -0.117 4.406 4.550 -0.045 0.000 0.288 234 Y C 1.853 177.753 175.900 -0.000 0.000 1.146 234 Y CA 1.803 59.901 58.100 -0.004 0.000 1.164 234 Y CB -0.303 38.151 38.460 -0.009 0.000 0.982 234 Y HN 0.199 nan 8.280 nan 0.000 0.515 235 L N -0.267 120.908 121.223 -0.080 0.000 2.376 235 L HA -0.074 4.235 4.340 -0.052 0.000 0.219 235 L C 2.426 179.213 176.870 -0.138 0.000 1.133 235 L CA 0.833 55.569 54.840 -0.173 0.000 0.816 235 L CB -0.629 41.421 42.059 -0.014 0.000 0.933 235 L HN 0.354 nan 8.230 nan 0.000 0.449 236 A N -0.197 122.574 122.820 -0.081 0.000 2.218 236 A HA 0.314 4.602 4.320 -0.052 0.000 0.209 236 A C 1.362 178.905 177.584 -0.069 0.000 1.168 236 A CA 0.607 52.611 52.037 -0.055 0.000 0.804 236 A CB -0.290 18.698 19.000 -0.020 0.000 0.834 236 A HN 0.414 nan 8.150 nan 0.000 0.482 237 G N 0.797 109.531 108.800 -0.109 0.000 2.694 237 G HA2 -0.076 3.852 3.960 -0.052 0.000 0.247 237 G HA3 -0.076 3.852 3.960 -0.052 0.000 0.247 237 G C -2.179 172.696 174.900 -0.041 0.000 0.989 237 G CA -0.306 44.737 45.100 -0.094 0.000 1.252 237 G HN 0.391 nan 8.290 nan 0.000 0.483 238 P HA 0.361 nan 4.420 nan 0.000 0.268 238 P C 1.111 178.410 177.300 -0.001 0.000 1.208 238 P CA -0.213 62.889 63.100 0.003 0.000 0.777 238 P CB 0.402 32.117 31.700 0.025 0.000 0.875 239 M N 1.142 120.743 119.600 0.001 0.000 2.184 239 M HA 0.237 4.686 4.480 -0.052 0.000 0.296 239 M C -0.056 176.246 176.300 0.004 0.000 1.165 239 M CA 0.417 55.718 55.300 0.000 0.000 1.175 239 M CB 0.269 32.870 32.600 0.001 0.000 1.392 239 M HN 0.159 nan 8.290 nan 0.000 0.457 240 R N 0.695 121.197 120.500 0.003 0.000 2.295 240 R HA 0.602 4.910 4.340 -0.052 0.000 0.324 240 R C -2.359 173.944 176.300 0.005 0.000 0.968 240 R CA -1.676 54.427 56.100 0.006 0.000 0.837 240 R CB -0.120 30.182 30.300 0.004 0.000 1.133 240 R HN 0.584 nan 8.270 nan 0.000 0.450 241 P HA 0.000 nan 4.420 nan 0.000 0.216 241 P CA 0.000 63.103 63.100 0.005 0.000 0.800 241 P CB 0.000 31.704 31.700 0.006 0.000 0.726