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 2h66_1_C DATA FIRST_RESID 1 DATA SEQUENCE SPTYVGKEAP FFKAEAVFGD NSFGEVNLTQ FIGKKYVLLY FYPLDFTFVC DATA SEQUENCE PSEIIALDKA LDAFHERNVE LLGCSVDSKY THLAWKKTPL AKGGIGNIKH DATA SEQUENCE TLLSDITKSI SKDYNVLFDD SVSLRAFVLI DMNGIVQHLL VNNLAIGRSV DATA SEQUENCE DEILRIIDAI QHHEKYGDVC 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.593 174.600 -0.011 0.000 1.055 1 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 1 S CB 0.000 63.205 63.200 0.008 0.000 0.593 2 P HA 0.326 nan 4.420 nan 0.000 0.272 2 P C 0.490 177.753 177.300 -0.061 0.000 1.243 2 P CA -0.053 63.026 63.100 -0.035 0.000 0.803 2 P CB -0.004 31.681 31.700 -0.024 0.000 0.974 3 T N -0.627 113.858 114.554 -0.116 0.000 2.856 3 T HA 0.087 4.437 4.350 -0.000 0.000 0.306 3 T C 0.916 175.503 174.700 -0.188 0.000 1.062 3 T CA -0.234 61.714 62.100 -0.253 0.000 1.083 3 T CB -0.067 68.612 68.868 -0.315 0.000 0.984 3 T HN 0.412 nan 8.240 nan 0.000 0.542 4 Y N 1.837 122.123 120.300 -0.023 0.000 2.490 4 Y HA 0.329 4.879 4.550 -0.000 0.000 0.281 4 Y C 1.692 177.595 175.900 0.005 0.000 1.174 4 Y CA -0.397 57.689 58.100 -0.024 0.000 1.295 4 Y CB -0.687 37.731 38.460 -0.070 0.000 1.062 4 Y HN 0.311 nan 8.280 nan 0.000 0.522 5 V N 1.295 121.138 119.914 -0.118 0.000 2.594 5 V HA -0.233 3.886 4.120 -0.000 0.000 0.253 5 V C 2.503 178.638 176.094 0.069 0.000 1.069 5 V CA 2.040 64.354 62.300 0.023 0.000 1.082 5 V CB -1.006 30.779 31.823 -0.062 0.000 0.680 5 V HN 0.737 nan 8.190 nan 0.000 0.469 6 G N -0.423 108.401 108.800 0.041 0.000 2.534 6 G HA2 -0.061 3.898 3.960 -0.000 0.000 0.217 6 G HA3 -0.061 3.898 3.960 -0.000 0.000 0.217 6 G C 0.710 175.655 174.900 0.075 0.000 1.128 6 G CA 0.414 45.545 45.100 0.053 0.000 0.784 6 G HN 0.529 nan 8.290 nan 0.000 0.542 7 K N -0.364 120.099 120.400 0.105 0.000 2.250 7 K HA 0.323 4.643 4.320 -0.000 0.000 0.261 7 K C -0.672 175.990 176.600 0.103 0.000 1.047 7 K CA -0.973 55.369 56.287 0.092 0.000 0.884 7 K CB 0.887 33.437 32.500 0.083 0.000 1.476 7 K HN 0.060 nan 8.250 nan 0.000 0.445 8 E N 0.909 121.154 120.200 0.074 0.000 2.414 8 E HA 0.161 4.511 4.350 -0.000 0.000 0.263 8 E C -0.427 176.196 176.600 0.040 0.000 1.000 8 E CA -0.256 56.181 56.400 0.061 0.000 0.914 8 E CB 0.446 30.173 29.700 0.045 0.000 0.948 8 E HN 0.563 nan 8.360 nan 0.000 0.444 9 A N 4.830 127.675 122.820 0.042 0.000 2.546 9 A HA 0.219 4.538 4.320 -0.000 0.000 0.243 9 A C -2.021 175.514 177.584 -0.080 0.000 1.063 9 A CA -1.027 50.991 52.037 -0.032 0.000 0.757 9 A CB -0.520 18.574 19.000 0.156 0.000 0.991 9 A HN 0.432 nan 8.150 nan 0.000 0.503 10 P HA 0.107 nan 4.420 nan 0.000 0.267 10 P C -0.148 177.217 177.300 0.108 0.000 1.205 10 P CA -0.019 62.966 63.100 -0.193 0.000 0.765 10 P CB 0.167 31.581 31.700 -0.476 0.000 0.828 11 F N 5.513 125.479 119.950 0.028 0.000 2.602 11 F HA 0.270 4.796 4.527 -0.001 0.000 0.367 11 F C -0.202 175.706 175.800 0.180 0.000 1.126 11 F CA 0.338 58.355 58.000 0.028 0.000 1.321 11 F CB -0.102 38.887 39.000 -0.019 0.000 1.094 11 F HN 0.273 nan 8.300 nan 0.000 0.594 12 F N 3.583 122.967 119.950 -0.944 0.000 2.626 12 F HA 0.628 5.155 4.527 -0.001 0.000 0.311 12 F C -1.489 173.688 175.800 -1.038 0.000 1.088 12 F CA -1.334 56.238 58.000 -0.714 0.000 0.949 12 F CB 1.603 40.459 39.000 -0.240 0.000 1.322 12 F HN 0.488 nan 8.300 nan 0.000 0.461 13 K N 2.215 122.447 120.400 -0.280 0.000 2.553 13 K HA 0.819 5.139 4.320 -0.000 0.000 0.250 13 K C -2.092 174.544 176.600 0.061 0.000 0.953 13 K CA -0.634 55.588 56.287 -0.108 0.000 0.800 13 K CB 1.997 34.499 32.500 0.004 0.000 1.243 13 K HN 1.236 nan 8.250 nan 0.000 0.435 14 A N 3.308 126.180 122.820 0.087 0.000 2.572 14 A HA 0.440 4.759 4.320 -0.000 0.000 0.295 14 A C -1.163 176.413 177.584 -0.013 0.000 1.072 14 A CA -0.747 51.303 52.037 0.023 0.000 0.691 14 A CB 1.463 20.452 19.000 -0.018 0.000 1.291 14 A HN 0.812 nan 8.150 nan 0.000 0.404 15 E N -0.220 119.941 120.200 -0.066 0.000 2.408 15 E HA 0.525 4.875 4.350 -0.000 0.000 0.259 15 E C 0.012 176.518 176.600 -0.156 0.000 1.110 15 E CA 0.603 56.926 56.400 -0.128 0.000 0.929 15 E CB 0.898 30.487 29.700 -0.184 0.000 0.971 15 E HN 1.082 nan 8.360 nan 0.000 0.438 16 A N 1.745 124.427 122.820 -0.230 0.000 2.604 16 A HA 0.461 4.781 4.320 -0.000 0.000 0.295 16 A C -1.611 175.790 177.584 -0.305 0.000 1.067 16 A CA -0.714 51.172 52.037 -0.251 0.000 0.683 16 A CB 1.490 20.317 19.000 -0.288 0.000 1.281 16 A HN 0.324 nan 8.150 nan 0.000 0.407 17 V N 2.167 121.983 119.914 -0.163 0.000 2.328 17 V HA 0.398 4.517 4.120 -0.000 0.000 0.278 17 V C -0.247 175.781 176.094 -0.112 0.000 1.021 17 V CA -0.160 62.100 62.300 -0.065 0.000 0.838 17 V CB 0.145 32.039 31.823 0.118 0.000 0.999 17 V HN 0.704 nan 8.190 nan 0.000 0.447 18 F N 1.955 121.949 119.950 0.073 0.000 2.435 18 F HA 0.344 4.871 4.527 -0.000 0.000 0.316 18 F C 1.921 177.725 175.800 0.006 0.000 1.220 18 F CA 0.315 58.339 58.000 0.040 0.000 1.241 18 F CB 0.455 39.481 39.000 0.043 0.000 1.234 18 F HN 0.574 nan 8.300 nan 0.000 0.569 19 G N 0.284 109.229 108.800 0.240 0.000 2.469 19 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.220 19 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.220 19 G C 1.072 176.022 174.900 0.082 0.000 1.136 19 G CA 1.168 46.333 45.100 0.108 0.000 0.759 19 G HN 0.780 nan 8.290 nan 0.000 0.562 20 D N -0.433 120.032 120.400 0.109 0.000 2.371 20 D HA -0.003 4.636 4.640 -0.000 0.000 0.221 20 D C 1.101 177.424 176.300 0.039 0.000 0.986 20 D CA 0.549 54.587 54.000 0.064 0.000 0.899 20 D CB -0.299 40.535 40.800 0.058 0.000 0.902 20 D HN 0.244 nan 8.370 nan 0.000 0.530 21 N N -1.276 117.453 118.700 0.047 0.000 2.984 21 N HA -0.178 4.562 4.740 -0.000 0.000 0.227 21 N C -0.495 174.929 175.510 -0.143 0.000 0.903 21 N CA 1.066 54.098 53.050 -0.031 0.000 0.995 21 N CB -1.898 36.561 38.487 -0.046 0.000 1.065 21 N HN 0.526 nan 8.380 nan 0.000 0.585 22 S N -0.241 115.429 115.700 -0.050 0.000 2.584 22 S HA 0.491 4.961 4.470 -0.000 0.000 0.270 22 S C 0.346 174.866 174.600 -0.132 0.000 1.346 22 S CA -0.505 57.627 58.200 -0.113 0.000 1.018 22 S CB 0.547 63.806 63.200 0.100 0.000 0.899 22 S HN 0.193 nan 8.310 nan 0.000 0.542 23 F N 0.757 120.664 119.950 -0.071 0.000 2.384 23 F HA 0.640 5.167 4.527 -0.000 0.000 0.338 23 F C 1.340 177.024 175.800 -0.194 0.000 1.103 23 F CA -0.073 57.801 58.000 -0.210 0.000 1.157 23 F CB 1.440 40.325 39.000 -0.192 0.000 1.167 23 F HN 0.960 nan 8.300 nan 0.000 0.529 24 G N 1.552 110.220 108.800 -0.221 0.000 2.896 24 G HA2 0.498 4.458 3.960 -0.000 0.000 0.247 24 G HA3 0.498 4.458 3.960 -0.000 0.000 0.247 24 G C -1.962 172.875 174.900 -0.106 0.000 1.187 24 G CA -0.536 44.514 45.100 -0.083 0.000 0.837 24 G HN 0.515 nan 8.290 nan 0.000 0.559 25 E N -1.149 119.095 120.200 0.073 0.000 2.321 25 E HA 0.559 4.909 4.350 -0.000 0.000 0.278 25 E C -1.732 174.972 176.600 0.174 0.000 0.902 25 E CA -0.534 55.912 56.400 0.077 0.000 0.758 25 E CB 2.954 32.702 29.700 0.081 0.000 1.213 25 E HN 0.295 nan 8.360 nan 0.000 0.426 26 V N 3.379 123.381 119.914 0.147 0.000 2.638 26 V HA 0.452 4.572 4.120 -0.000 0.000 0.306 26 V C -0.627 175.531 176.094 0.107 0.000 1.052 26 V CA -0.856 61.564 62.300 0.200 0.000 0.885 26 V CB 1.961 33.990 31.823 0.344 0.000 0.999 26 V HN 0.655 nan 8.190 nan 0.000 0.424 27 N N 2.661 121.343 118.700 -0.030 0.000 2.314 27 N HA 0.399 5.139 4.740 -0.000 0.000 0.304 27 N C 0.575 175.860 175.510 -0.376 0.000 1.073 27 N CA -0.859 52.053 53.050 -0.232 0.000 0.822 27 N CB 2.658 41.122 38.487 -0.039 0.000 1.280 27 N HN 0.589 nan 8.380 nan 0.000 0.489 28 L N 2.157 122.840 121.223 -0.902 0.000 2.131 28 L HA -0.124 4.216 4.340 -0.000 0.000 0.210 28 L C 2.365 179.188 176.870 -0.080 0.000 1.092 28 L CA 1.920 56.379 54.840 -0.634 0.000 0.759 28 L CB -0.682 40.799 42.059 -0.962 0.000 0.903 28 L HN 0.762 nan 8.230 nan 0.000 0.435 29 T N -1.450 113.092 114.554 -0.020 0.000 3.113 29 T HA -0.170 4.180 4.350 -0.000 0.000 0.263 29 T C 1.717 176.373 174.700 -0.073 0.000 1.143 29 T CA 0.944 63.064 62.100 0.033 0.000 1.090 29 T CB -0.424 68.501 68.868 0.095 0.000 0.922 29 T HN 0.761 nan 8.240 nan 0.000 0.521 30 Q N -0.713 118.946 119.800 -0.235 0.000 2.437 30 Q HA -0.007 4.333 4.340 -0.000 0.000 0.210 30 Q C 1.146 176.858 176.000 -0.480 0.000 0.972 30 Q CA 1.120 56.681 55.803 -0.404 0.000 0.903 30 Q CB -0.466 27.939 28.738 -0.554 0.000 0.967 30 Q HN 0.668 nan 8.270 nan 0.000 0.486 31 F N 1.572 121.516 119.950 -0.011 0.000 2.717 31 F HA 0.281 4.808 4.527 -0.000 0.000 0.295 31 F C 1.169 176.966 175.800 -0.003 0.000 1.117 31 F CA -0.914 57.088 58.000 0.004 0.000 1.361 31 F CB 0.430 39.441 39.000 0.018 0.000 1.112 31 F HN 0.038 nan 8.300 nan 0.000 0.594 32 I N -0.650 119.995 120.570 0.124 0.000 2.556 32 I HA 0.504 4.674 4.170 -0.000 0.000 0.284 32 I C 1.163 177.304 176.117 0.040 0.000 1.114 32 I CA 0.536 61.878 61.300 0.069 0.000 1.418 32 I CB 0.481 38.507 38.000 0.044 0.000 1.394 32 I HN 0.379 nan 8.210 nan 0.000 0.552 33 G N 5.372 114.189 108.800 0.029 0.000 2.241 33 G HA2 -0.290 3.669 3.960 -0.000 0.000 0.244 33 G HA3 -0.290 3.669 3.960 -0.000 0.000 0.244 33 G C 0.812 175.738 174.900 0.043 0.000 0.998 33 G CA 0.470 45.584 45.100 0.024 0.000 0.621 33 G HN 0.834 nan 8.290 nan 0.000 0.519 34 K N -0.524 119.920 120.400 0.074 0.000 2.443 34 K HA 0.342 4.662 4.320 -0.000 0.000 0.200 34 K C 0.653 177.343 176.600 0.150 0.000 1.278 34 K CA 0.254 56.600 56.287 0.098 0.000 0.925 34 K CB 0.769 33.319 32.500 0.082 0.000 1.225 34 K HN 0.291 nan 8.250 nan 0.000 0.514 35 K N 0.757 121.274 120.400 0.196 0.000 2.435 35 K HA 0.359 4.679 4.320 -0.000 0.000 0.251 35 K C -1.354 175.349 176.600 0.170 0.000 0.954 35 K CA -0.851 55.572 56.287 0.227 0.000 0.820 35 K CB 1.980 34.636 32.500 0.260 0.000 1.292 35 K HN -0.140 nan 8.250 nan 0.000 0.436 36 Y N 0.600 120.946 120.300 0.076 0.000 2.411 36 Y HA 0.118 4.668 4.550 -0.000 0.000 0.333 36 Y C 0.296 176.184 175.900 -0.021 0.000 1.186 36 Y CA -0.261 57.872 58.100 0.055 0.000 1.381 36 Y CB 0.960 39.466 38.460 0.077 0.000 1.273 36 Y HN 0.104 nan 8.280 nan 0.000 0.546 37 V N 5.680 125.642 119.914 0.080 0.000 2.409 37 V HA 0.237 4.357 4.120 -0.000 0.000 0.291 37 V C -0.473 175.644 176.094 0.038 0.000 1.020 37 V CA -0.993 61.272 62.300 -0.058 0.000 0.848 37 V CB 1.656 33.399 31.823 -0.134 0.000 0.990 37 V HN 0.577 nan 8.190 nan 0.000 0.430 38 L N 6.235 127.447 121.223 -0.018 0.000 2.283 38 L HA 0.498 4.837 4.340 -0.000 0.000 0.281 38 L C -0.722 176.117 176.870 -0.052 0.000 1.033 38 L CA -0.347 54.513 54.840 0.032 0.000 0.848 38 L CB 0.890 42.944 42.059 -0.007 0.000 1.226 38 L HN 0.513 nan 8.230 nan 0.000 0.429 39 L N 6.764 127.950 121.223 -0.062 0.000 2.255 39 L HA 0.365 4.705 4.340 -0.000 0.000 0.289 39 L C -1.058 175.671 176.870 -0.235 0.000 1.046 39 L CA -0.495 54.170 54.840 -0.292 0.000 0.816 39 L CB 1.021 42.843 42.059 -0.394 0.000 1.197 39 L HN 0.550 nan 8.230 nan 0.000 0.427 40 Y N 3.234 123.292 120.300 -0.404 0.000 2.420 40 Y HA 0.714 5.264 4.550 0.000 0.000 0.334 40 Y C -1.429 174.205 175.900 -0.443 0.000 1.094 40 Y CA -1.314 56.499 58.100 -0.477 0.000 1.126 40 Y CB 1.120 39.145 38.460 -0.725 0.000 1.217 40 Y HN 0.332 nan 8.280 nan 0.000 0.462 41 F N 2.797 122.622 119.950 -0.209 0.000 2.538 41 F HA 0.632 5.158 4.527 -0.001 0.000 0.325 41 F C -0.702 175.134 175.800 0.060 0.000 1.066 41 F CA -1.325 56.575 58.000 -0.166 0.000 0.946 41 F CB 1.683 40.562 39.000 -0.201 0.000 1.199 41 F HN 0.644 nan 8.300 nan 0.000 0.473 42 Y N -0.521 119.863 120.300 0.141 0.000 2.597 42 Y HA 0.595 5.145 4.550 -0.000 0.000 0.340 42 Y C -2.846 173.098 175.900 0.074 0.000 1.097 42 Y CA -2.865 55.299 58.100 0.108 0.000 1.037 42 Y CB 0.863 39.410 38.460 0.145 0.000 1.305 42 Y HN 0.200 nan 8.280 nan 0.000 0.463 43 P HA 0.079 nan 4.420 nan 0.000 0.215 43 P C -0.750 176.475 177.300 -0.124 0.000 1.157 43 P CA 1.377 64.448 63.100 -0.048 0.000 0.859 43 P CB 0.688 32.383 31.700 -0.007 0.000 0.786 44 L N -1.925 119.287 121.223 -0.018 0.000 2.591 44 L HA 0.289 4.629 4.340 -0.000 0.000 0.257 44 L C -1.075 175.734 176.870 -0.101 0.000 0.935 44 L CA -1.094 53.698 54.840 -0.080 0.000 0.873 44 L CB 2.214 44.210 42.059 -0.106 0.000 1.397 44 L HN -0.284 nan 8.230 nan 0.000 0.414 45 D N 1.161 121.360 120.400 -0.335 0.000 2.368 45 D HA 0.304 4.944 4.640 -0.000 0.000 0.240 45 D C 0.407 176.191 176.300 -0.860 0.000 1.169 45 D CA 0.444 53.724 54.000 -1.199 0.000 0.906 45 D CB 0.372 40.605 40.800 -0.944 0.000 1.187 45 D HN 0.445 nan 8.370 nan 0.000 0.435 46 F N -2.160 117.046 119.950 -1.239 0.000 3.034 46 F HA -0.292 4.235 4.527 -0.001 0.000 0.286 46 F C 1.292 176.953 175.800 -0.231 0.000 0.804 46 F CA 0.598 58.330 58.000 -0.446 0.000 1.161 46 F CB -2.078 36.717 39.000 -0.341 0.000 1.317 46 F HN 0.341 nan 8.300 nan 0.000 0.453 47 T N -2.853 111.643 114.554 -0.097 0.000 2.732 47 T HA 0.330 4.680 4.350 -0.000 0.000 0.287 47 T C 0.860 175.568 174.700 0.012 0.000 0.993 47 T CA -0.214 61.772 62.100 -0.189 0.000 0.966 47 T CB 0.548 69.332 68.868 -0.141 0.000 1.047 47 T HN 0.004 nan 8.240 nan 0.000 0.527 48 F N -0.419 119.588 119.950 0.094 0.000 2.789 48 F HA 0.281 4.808 4.527 -0.000 0.000 0.300 48 F C 0.983 176.838 175.800 0.091 0.000 1.132 48 F CA -1.033 57.022 58.000 0.092 0.000 1.404 48 F CB -0.874 38.165 39.000 0.065 0.000 1.114 48 F HN 0.175 nan 8.300 nan 0.000 0.584 49 V N 0.789 120.839 119.914 0.227 0.000 2.521 49 V HA -0.049 4.070 4.120 -0.000 0.000 0.286 49 V C 0.731 176.931 176.094 0.176 0.000 1.034 49 V CA -1.304 61.098 62.300 0.170 0.000 1.045 49 V CB -0.027 31.871 31.823 0.125 0.000 0.974 49 V HN 0.199 nan 8.190 nan 0.000 0.480 50 C N 8.835 128.217 119.300 0.137 0.000 2.211 50 C HA 0.002 4.461 4.460 -0.000 0.000 0.393 50 C C -0.467 174.572 174.990 0.081 0.000 1.531 50 C CA -0.421 58.657 59.018 0.100 0.000 1.465 50 C CB -0.440 27.335 27.740 0.058 0.000 2.534 50 C HN 0.782 nan 8.230 nan 0.000 0.592 51 P HA 0.050 nan 4.420 nan 0.000 0.235 51 P C 0.888 178.124 177.300 -0.107 0.000 1.725 51 P CA 0.369 63.440 63.100 -0.047 0.000 0.894 51 P CB -0.179 31.371 31.700 -0.251 0.000 1.704 52 S N -0.724 114.945 115.700 -0.051 0.000 2.402 52 S HA -0.165 4.305 4.470 -0.000 0.000 0.229 52 S C 1.910 176.468 174.600 -0.069 0.000 1.021 52 S CA 0.844 59.010 58.200 -0.057 0.000 0.974 52 S CB -0.500 62.685 63.200 -0.026 0.000 0.800 52 S HN 0.091 nan 8.310 nan 0.000 0.484 53 E N 1.812 121.972 120.200 -0.066 0.000 2.077 53 E HA -0.004 4.346 4.350 -0.000 0.000 0.193 53 E C 1.744 178.255 176.600 -0.149 0.000 0.989 53 E CA 1.376 57.730 56.400 -0.077 0.000 0.800 53 E CB -0.605 29.073 29.700 -0.037 0.000 0.746 53 E HN 0.680 nan 8.360 nan 0.000 0.452 54 I N 0.324 120.781 120.570 -0.188 0.000 2.226 54 I HA -0.250 3.920 4.170 -0.000 0.000 0.245 54 I C 1.837 177.895 176.117 -0.098 0.000 1.100 54 I CA 0.517 61.710 61.300 -0.178 0.000 1.374 54 I CB -0.270 37.583 38.000 -0.246 0.000 1.057 54 I HN 0.190 nan 8.210 nan 0.000 0.413 55 I N 1.141 121.632 120.570 -0.132 0.000 2.163 55 I HA -0.282 3.888 4.170 -0.000 0.000 0.243 55 I C 2.847 178.934 176.117 -0.050 0.000 1.085 55 I CA 1.838 63.079 61.300 -0.098 0.000 1.347 55 I CB -1.846 36.089 38.000 -0.108 0.000 1.044 55 I HN 0.185 nan 8.210 nan 0.000 0.408 56 A N 1.137 123.926 122.820 -0.052 0.000 1.877 56 A HA -0.141 4.179 4.320 -0.000 0.000 0.216 56 A C 2.413 179.997 177.584 -0.001 0.000 1.186 56 A CA 1.294 53.312 52.037 -0.032 0.000 0.620 56 A CB -0.964 18.014 19.000 -0.037 0.000 0.822 56 A HN 0.413 nan 8.150 nan 0.000 0.443 57 L N -0.620 120.594 121.223 -0.015 0.000 2.081 57 L HA -0.234 4.106 4.340 -0.000 0.000 0.212 57 L C 2.267 179.188 176.870 0.085 0.000 1.080 57 L CA 1.846 56.702 54.840 0.026 0.000 0.754 57 L CB -0.590 41.357 42.059 -0.187 0.000 0.893 57 L HN 0.418 nan 8.230 nan 0.000 0.433 58 D N -0.139 120.320 120.400 0.098 0.000 2.224 58 D HA -0.137 4.503 4.640 -0.000 0.000 0.205 58 D C 2.163 178.510 176.300 0.078 0.000 0.965 58 D CA 0.867 54.961 54.000 0.156 0.000 0.852 58 D CB 0.187 41.079 40.800 0.153 0.000 0.947 58 D HN 0.105 nan 8.370 nan 0.000 0.494 59 K N -0.358 120.064 120.400 0.037 0.000 2.147 59 K HA 0.030 4.350 4.320 -0.000 0.000 0.205 59 K C 1.477 178.078 176.600 0.001 0.000 1.049 59 K CA 1.035 57.327 56.287 0.009 0.000 0.936 59 K CB 0.083 32.576 32.500 -0.012 0.000 0.722 59 K HN 0.064 nan 8.250 nan 0.000 0.446 60 A N 0.886 123.719 122.820 0.022 0.000 2.370 60 A HA 0.093 4.412 4.320 -0.000 0.000 0.238 60 A C 1.513 179.089 177.584 -0.015 0.000 1.289 60 A CA -0.037 51.969 52.037 -0.052 0.000 0.885 60 A CB -0.320 18.607 19.000 -0.122 0.000 0.961 60 A HN 0.197 nan 8.150 nan 0.000 0.499 61 L N -0.702 120.556 121.223 0.059 0.000 2.131 61 L HA -0.159 4.180 4.340 -0.000 0.000 0.210 61 L C 1.466 178.233 176.870 -0.172 0.000 1.092 61 L CA 1.645 56.500 54.840 0.025 0.000 0.759 61 L CB -0.284 41.742 42.059 -0.057 0.000 0.903 61 L HN 0.430 nan 8.230 nan 0.000 0.435 62 D N -0.086 120.252 120.400 -0.103 0.000 2.123 62 D HA -0.121 4.518 4.640 -0.000 0.000 0.200 62 D C 2.166 178.431 176.300 -0.059 0.000 0.976 62 D CA 1.270 55.240 54.000 -0.050 0.000 0.831 62 D CB 0.155 40.950 40.800 -0.008 0.000 0.974 62 D HN 0.343 nan 8.370 nan 0.000 0.469 63 A N 0.544 123.269 122.820 -0.159 0.000 1.940 63 A HA -0.179 4.141 4.320 -0.000 0.000 0.219 63 A C 2.061 179.480 177.584 -0.276 0.000 1.176 63 A CA 1.139 53.021 52.037 -0.258 0.000 0.631 63 A CB -1.022 17.734 19.000 -0.406 0.000 0.814 63 A HN 0.167 nan 8.150 nan 0.000 0.446 64 F N -0.829 119.070 119.950 -0.085 0.000 2.163 64 F HA -0.106 4.421 4.527 0.000 0.000 0.297 64 F C 2.390 178.220 175.800 0.050 0.000 1.094 64 F CA 1.676 59.644 58.000 -0.053 0.000 1.290 64 F CB -0.673 38.272 39.000 -0.091 0.000 1.017 64 F HN 0.337 nan 8.300 nan 0.000 0.483 65 H N -0.385 118.794 119.070 0.182 0.000 2.387 65 H HA -0.170 4.386 4.556 -0.000 0.000 0.299 65 H C 1.991 177.361 175.328 0.070 0.000 1.099 65 H CA 1.321 57.438 56.048 0.115 0.000 1.315 65 H CB -0.176 29.642 29.762 0.094 0.000 1.380 65 H HN 0.350 nan 8.280 nan 0.000 0.513 66 E N 0.515 120.804 120.200 0.148 0.000 2.153 66 E HA -0.125 4.225 4.350 -0.000 0.000 0.194 66 E C 1.486 178.113 176.600 0.044 0.000 0.988 66 E CA 0.621 57.063 56.400 0.069 0.000 0.811 66 E CB 0.232 29.940 29.700 0.012 0.000 0.746 66 E HN 0.408 nan 8.360 nan 0.000 0.466 67 R N 0.741 121.263 120.500 0.035 0.000 2.356 67 R HA 0.085 4.425 4.340 -0.000 0.000 0.234 67 R C 0.211 176.525 176.300 0.022 0.000 0.929 67 R CA -0.012 56.082 56.100 -0.010 0.000 1.084 67 R CB -0.656 29.601 30.300 -0.072 0.000 1.105 67 R HN 0.075 nan 8.270 nan 0.000 0.515 68 N N 0.683 119.447 118.700 0.108 0.000 2.740 68 N HA -0.174 4.566 4.740 -0.000 0.000 0.248 68 N C -1.025 174.614 175.510 0.215 0.000 1.062 68 N CA 0.750 53.895 53.050 0.158 0.000 0.704 68 N CB -0.919 37.662 38.487 0.155 0.000 0.968 68 N HN 0.244 nan 8.380 nan 0.000 0.547 69 V N -0.191 119.858 119.914 0.225 0.000 2.495 69 V HA 0.646 4.766 4.120 -0.000 0.000 0.298 69 V C 0.009 176.215 176.094 0.187 0.000 1.031 69 V CA -0.848 61.588 62.300 0.227 0.000 0.871 69 V CB 1.834 33.795 31.823 0.231 0.000 0.988 69 V HN 0.306 nan 8.190 nan 0.000 0.432 70 E N 5.316 125.549 120.200 0.054 0.000 2.152 70 E HA 0.352 4.702 4.350 -0.000 0.000 0.285 70 E C -0.653 175.858 176.600 -0.149 0.000 1.043 70 E CA -0.163 56.216 56.400 -0.035 0.000 0.839 70 E CB 1.087 30.633 29.700 -0.256 0.000 1.069 70 E HN 0.849 nan 8.360 nan 0.000 0.399 71 L N 6.316 127.442 121.223 -0.162 0.000 2.319 71 L HA 0.314 4.654 4.340 -0.000 0.000 0.280 71 L C -0.935 175.826 176.870 -0.181 0.000 1.099 71 L CA -0.295 54.354 54.840 -0.318 0.000 0.828 71 L CB 0.283 42.022 42.059 -0.534 0.000 1.150 71 L HN 0.612 nan 8.230 nan 0.000 0.442 72 L N 4.782 125.865 121.223 -0.233 0.000 2.406 72 L HA 0.502 4.842 4.340 -0.000 0.000 0.272 72 L C 0.237 176.724 176.870 -0.637 0.000 0.980 72 L CA -0.559 54.116 54.840 -0.275 0.000 0.831 72 L CB 1.915 43.799 42.059 -0.293 0.000 1.253 72 L HN 0.602 nan 8.230 nan 0.000 0.406 73 G N 0.997 109.416 108.800 -0.636 0.000 2.412 73 G HA2 0.547 4.506 3.960 -0.000 0.000 0.318 73 G HA3 0.547 4.506 3.960 -0.000 0.000 0.318 73 G C -1.325 173.108 174.900 -0.780 0.000 1.146 73 G CA -0.334 44.022 45.100 -1.241 0.000 0.882 73 G HN 0.634 nan 8.290 nan 0.000 0.501 74 C N 1.413 120.266 119.300 -0.745 0.000 2.871 74 C HA 0.830 5.290 4.460 -0.000 0.000 0.378 74 C C -0.081 174.528 174.990 -0.635 0.000 1.052 74 C CA -0.078 58.537 59.018 -0.671 0.000 1.250 74 C CB 0.371 27.475 27.740 -1.060 0.000 1.689 74 C HN 1.279 nan 8.230 nan 0.000 0.506 75 S N 3.254 118.672 115.700 -0.469 0.000 2.705 75 S HA 0.581 5.051 4.470 -0.000 0.000 0.280 75 S C 0.039 174.516 174.600 -0.204 0.000 1.174 75 S CA -0.360 57.571 58.200 -0.448 0.000 0.823 75 S CB 1.249 63.980 63.200 -0.783 0.000 1.162 75 S HN 0.940 nan 8.310 nan 0.000 0.487 76 V N 1.505 121.312 119.914 -0.178 0.000 3.380 76 V HA 0.060 4.180 4.120 -0.000 0.000 0.268 76 V C 0.316 176.317 176.094 -0.154 0.000 1.168 76 V CA 1.077 63.301 62.300 -0.126 0.000 1.156 76 V CB -1.018 30.750 31.823 -0.090 0.000 0.785 76 V HN 0.708 nan 8.190 nan 0.000 0.487 77 D N 0.608 120.884 120.400 -0.206 0.000 2.360 77 D HA 0.144 4.784 4.640 -0.000 0.000 0.242 77 D C 0.609 176.678 176.300 -0.384 0.000 1.184 77 D CA 0.362 54.199 54.000 -0.272 0.000 0.930 77 D CB 1.054 41.667 40.800 -0.311 0.000 1.161 77 D HN 0.406 nan 8.370 nan 0.000 0.447 78 S N -0.205 115.320 115.700 -0.292 0.000 2.584 78 S HA 0.012 4.482 4.470 -0.000 0.000 0.270 78 S C 1.228 175.580 174.600 -0.413 0.000 1.346 78 S CA -0.515 57.532 58.200 -0.256 0.000 1.018 78 S CB 1.151 64.317 63.200 -0.057 0.000 0.899 78 S HN 0.519 nan 8.310 nan 0.000 0.542 79 K N 0.672 120.839 120.400 -0.390 0.000 2.152 79 K HA -0.212 4.107 4.320 -0.000 0.000 0.206 79 K C 1.300 177.761 176.600 -0.233 0.000 1.048 79 K CA 1.692 57.748 56.287 -0.386 0.000 0.933 79 K CB -0.703 31.345 32.500 -0.753 0.000 0.721 79 K HN 0.734 nan 8.250 nan 0.000 0.447 80 Y N 2.332 122.548 120.300 -0.140 0.000 2.200 80 Y HA -0.127 4.423 4.550 -0.001 0.000 0.290 80 Y C 2.741 178.711 175.900 0.116 0.000 1.137 80 Y CA 1.649 59.784 58.100 0.059 0.000 1.163 80 Y CB -0.391 38.077 38.460 0.014 0.000 0.988 80 Y HN 0.086 nan 8.280 nan 0.000 0.518 81 T N -1.252 113.409 114.554 0.179 0.000 2.821 81 T HA -0.167 4.183 4.350 -0.000 0.000 0.267 81 T C 1.424 176.312 174.700 0.313 0.000 1.046 81 T CA 1.507 63.739 62.100 0.221 0.000 1.139 81 T CB -0.292 68.630 68.868 0.090 0.000 0.871 81 T HN 0.359 nan 8.240 nan 0.000 0.454 82 H N 0.761 119.944 119.070 0.189 0.000 2.293 82 H HA 0.022 4.578 4.556 0.000 0.000 0.300 82 H C 2.212 177.679 175.328 0.233 0.000 1.082 82 H CA 0.964 57.136 56.048 0.206 0.000 1.308 82 H CB -0.920 28.914 29.762 0.120 0.000 1.375 82 H HN 0.168 nan 8.280 nan 0.000 0.495 83 L N 0.768 122.210 121.223 0.365 0.000 2.079 83 L HA -0.112 4.227 4.340 -0.000 0.000 0.210 83 L C 2.345 179.390 176.870 0.292 0.000 1.081 83 L CA 1.931 56.943 54.840 0.288 0.000 0.752 83 L CB -0.866 41.377 42.059 0.307 0.000 0.896 83 L HN 0.226 nan 8.230 nan 0.000 0.433 84 A N -2.098 120.947 122.820 0.375 0.000 2.014 84 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 84 A C 2.046 179.969 177.584 0.565 0.000 1.163 84 A CA 1.080 53.376 52.037 0.433 0.000 0.652 84 A CB -1.109 18.163 19.000 0.453 0.000 0.808 84 A HN 0.671 nan 8.150 nan 0.000 0.449 85 W N 1.207 122.596 121.300 0.147 0.000 2.381 85 W HA -0.058 4.602 4.660 -0.000 0.000 0.301 85 W C 1.943 178.395 176.519 -0.112 0.000 1.205 85 W CA 1.497 58.662 57.345 -0.300 0.000 1.285 85 W CB -0.289 28.843 29.460 -0.546 0.000 1.133 85 W HN 0.300 nan 8.180 nan 0.000 0.521 86 K N -0.225 120.230 120.400 0.092 0.000 2.152 86 K HA -0.203 4.117 4.320 -0.000 0.000 0.206 86 K C 1.809 178.416 176.600 0.010 0.000 1.048 86 K CA 1.560 57.827 56.287 -0.033 0.000 0.933 86 K CB -0.261 32.236 32.500 -0.005 0.000 0.721 86 K HN -0.075 nan 8.250 nan 0.000 0.447 87 K N 0.396 120.857 120.400 0.102 0.000 2.432 87 K HA 0.020 4.340 4.320 -0.000 0.000 0.196 87 K C -0.032 176.639 176.600 0.119 0.000 1.038 87 K CA 0.527 56.877 56.287 0.105 0.000 0.986 87 K CB 0.425 33.009 32.500 0.141 0.000 0.782 87 K HN -0.019 nan 8.250 nan 0.000 0.485 88 T N 3.760 118.404 114.554 0.151 0.000 2.749 88 T HA 0.191 4.540 4.350 -0.000 0.000 0.295 88 T C -2.550 172.179 174.700 0.048 0.000 0.936 88 T CA -1.669 60.534 62.100 0.171 0.000 1.060 88 T CB 1.149 70.233 68.868 0.361 0.000 0.904 88 T HN -0.008 nan 8.240 nan 0.000 0.500 89 P HA 0.106 nan 4.420 nan 0.000 0.268 89 P C 0.734 178.029 177.300 -0.007 0.000 1.208 89 P CA -0.297 62.809 63.100 0.010 0.000 0.777 89 P CB 0.732 32.449 31.700 0.028 0.000 0.875 90 L N 2.131 123.331 121.223 -0.039 0.000 2.079 90 L HA -0.219 4.120 4.340 -0.000 0.000 0.210 90 L C 2.727 179.593 176.870 -0.007 0.000 1.081 90 L CA 2.505 57.313 54.840 -0.052 0.000 0.752 90 L CB -1.552 40.469 42.059 -0.063 0.000 0.896 90 L HN 0.392 nan 8.230 nan 0.000 0.433 91 A N -0.532 122.292 122.820 0.008 0.000 1.948 91 A HA -0.208 4.112 4.320 -0.000 0.000 0.220 91 A C 2.050 179.664 177.584 0.050 0.000 1.177 91 A CA 1.700 53.752 52.037 0.025 0.000 0.636 91 A CB -0.337 18.676 19.000 0.023 0.000 0.815 91 A HN 0.293 nan 8.150 nan 0.000 0.449 92 K N -1.334 119.108 120.400 0.071 0.000 2.500 92 K HA 0.252 4.572 4.320 -0.000 0.000 0.206 92 K C 0.799 177.499 176.600 0.168 0.000 1.034 92 K CA 0.593 56.949 56.287 0.115 0.000 1.179 92 K CB -0.044 32.532 32.500 0.128 0.000 0.884 92 K HN 0.771 nan 8.250 nan 0.000 0.493 93 G N 0.971 109.849 108.800 0.129 0.000 2.132 93 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.234 93 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.234 93 G C 0.425 175.414 174.900 0.149 0.000 0.989 93 G CA -0.002 45.198 45.100 0.167 0.000 0.676 93 G HN 0.505 nan 8.290 nan 0.000 0.522 94 G N -0.596 108.205 108.800 0.002 0.000 2.537 94 G HA2 0.700 4.660 3.960 -0.000 0.000 0.297 94 G HA3 0.700 4.660 3.960 -0.000 0.000 0.297 94 G C 1.177 175.729 174.900 -0.581 0.000 1.310 94 G CA -0.333 44.590 45.100 -0.295 0.000 1.027 94 G HN 1.034 nan 8.290 nan 0.000 0.505 95 I N -2.495 117.530 120.570 -0.908 0.000 3.968 95 I HA 0.457 4.627 4.170 -0.000 0.000 0.328 95 I C 1.172 177.048 176.117 -0.401 0.000 1.290 95 I CA 0.346 61.198 61.300 -0.747 0.000 1.163 95 I CB -0.350 37.010 38.000 -1.067 0.000 1.024 95 I HN 0.922 nan 8.210 nan 0.000 0.413 96 G N 2.718 111.342 108.800 -0.293 0.000 2.641 96 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.254 96 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.254 96 G C -0.146 174.669 174.900 -0.141 0.000 1.315 96 G CA 0.414 45.416 45.100 -0.163 0.000 0.907 96 G HN 0.516 nan 8.290 nan 0.000 0.572 97 N N 0.898 119.542 118.700 -0.093 0.000 3.111 97 N HA 0.304 5.044 4.740 -0.000 0.000 0.302 97 N C 1.091 176.553 175.510 -0.080 0.000 1.317 97 N CA 0.339 53.347 53.050 -0.070 0.000 1.151 97 N CB -0.973 37.491 38.487 -0.038 0.000 1.456 97 N HN 0.828 nan 8.380 nan 0.000 0.547 98 I N -2.826 117.666 120.570 -0.130 0.000 2.872 98 I HA 0.148 4.318 4.170 -0.000 0.000 0.291 98 I C 1.105 177.151 176.117 -0.117 0.000 1.216 98 I CA 0.104 61.316 61.300 -0.146 0.000 1.424 98 I CB 0.635 38.473 38.000 -0.270 0.000 1.351 98 I HN 0.059 nan 8.210 nan 0.000 0.592 99 K N 5.162 125.529 120.400 -0.055 0.000 2.354 99 K HA 0.102 4.422 4.320 -0.000 0.000 0.194 99 K C 0.778 177.422 176.600 0.074 0.000 1.045 99 K CA 0.764 57.064 56.287 0.022 0.000 1.026 99 K CB -0.775 31.764 32.500 0.064 0.000 0.866 99 K HN 0.927 nan 8.250 nan 0.000 0.530 100 H N -0.457 118.643 119.070 0.050 0.000 2.546 100 H HA 0.380 4.936 4.556 -0.000 0.000 0.365 100 H C -0.136 175.234 175.328 0.069 0.000 1.220 100 H CA 0.463 56.551 56.048 0.067 0.000 1.386 100 H CB 0.882 30.660 29.762 0.027 0.000 1.510 100 H HN 0.105 nan 8.280 nan 0.000 0.591 101 T N 0.934 115.612 114.554 0.206 0.000 2.913 101 T HA 0.434 4.783 4.350 -0.000 0.000 0.287 101 T C -0.140 174.566 174.700 0.009 0.000 1.008 101 T CA -0.911 61.265 62.100 0.126 0.000 1.067 101 T CB 0.187 69.236 68.868 0.301 0.000 0.996 101 T HN 0.488 nan 8.240 nan 0.000 0.513 102 L N 4.243 125.406 121.223 -0.099 0.000 2.325 102 L HA 0.479 4.819 4.340 -0.000 0.000 0.281 102 L C -0.267 176.503 176.870 -0.167 0.000 1.004 102 L CA -1.001 53.703 54.840 -0.226 0.000 0.823 102 L CB 1.614 43.419 42.059 -0.422 0.000 1.236 102 L HN 0.583 nan 8.230 nan 0.000 0.415 103 L N 1.842 122.948 121.223 -0.196 0.000 2.375 103 L HA 0.394 4.734 4.340 -0.000 0.000 0.271 103 L C 0.552 177.427 176.870 0.007 0.000 1.107 103 L CA -0.219 54.541 54.840 -0.134 0.000 0.806 103 L CB 1.467 43.372 42.059 -0.257 0.000 1.146 103 L HN 0.527 nan 8.230 nan 0.000 0.447 104 S N 0.521 116.206 115.700 -0.024 0.000 2.420 104 S HA 0.137 4.606 4.470 -0.000 0.000 0.313 104 S C -0.249 174.284 174.600 -0.112 0.000 1.079 104 S CA -0.683 57.471 58.200 -0.076 0.000 1.104 104 S CB 0.505 63.599 63.200 -0.175 0.000 0.969 104 S HN 0.621 nan 8.310 nan 0.000 0.471 105 D N 5.058 125.388 120.400 -0.116 0.000 3.110 105 D HA 0.144 4.784 4.640 -0.000 0.000 0.254 105 D C 1.041 177.295 176.300 -0.076 0.000 1.283 105 D CA -0.421 53.523 54.000 -0.094 0.000 0.944 105 D CB -0.254 40.496 40.800 -0.083 0.000 1.066 105 D HN 0.531 nan 8.370 nan 0.000 0.496 106 I N 0.870 121.389 120.570 -0.083 0.000 2.454 106 I HA -0.170 4.000 4.170 -0.000 0.000 0.254 106 I C 2.093 178.180 176.117 -0.050 0.000 1.156 106 I CA 1.548 62.800 61.300 -0.080 0.000 1.433 106 I CB -0.305 37.643 38.000 -0.086 0.000 1.082 106 I HN 0.329 nan 8.210 nan 0.000 0.432 107 T N -3.318 111.217 114.554 -0.032 0.000 3.100 107 T HA 0.073 4.423 4.350 -0.000 0.000 0.253 107 T C 1.118 175.814 174.700 -0.007 0.000 1.118 107 T CA 0.288 62.380 62.100 -0.014 0.000 1.058 107 T CB -0.228 68.641 68.868 0.002 0.000 0.953 107 T HN 0.450 nan 8.240 nan 0.000 0.515 108 K N 0.192 120.586 120.400 -0.010 0.000 3.500 108 K HA -0.212 4.108 4.320 -0.000 0.000 0.313 108 K C 1.406 178.022 176.600 0.027 0.000 1.338 108 K CA 0.982 57.270 56.287 0.002 0.000 0.963 108 K CB -2.366 30.131 32.500 -0.004 0.000 1.267 108 K HN 0.675 nan 8.250 nan 0.000 0.448 109 S N -0.065 115.657 115.700 0.037 0.000 2.458 109 S HA 0.012 4.482 4.470 -0.000 0.000 0.223 109 S C 1.745 176.408 174.600 0.106 0.000 1.019 109 S CA 0.453 58.690 58.200 0.062 0.000 0.937 109 S CB 0.044 63.281 63.200 0.062 0.000 0.788 109 S HN 0.181 nan 8.310 nan 0.000 0.511 110 I N 2.869 123.505 120.570 0.109 0.000 2.179 110 I HA -0.059 4.111 4.170 -0.000 0.000 0.242 110 I C 2.711 178.985 176.117 0.262 0.000 1.088 110 I CA 0.734 62.141 61.300 0.178 0.000 1.357 110 I CB -1.979 36.023 38.000 0.002 0.000 1.051 110 I HN 0.271 nan 8.210 nan 0.000 0.409 111 S N 0.562 116.372 115.700 0.183 0.000 2.365 111 S HA -0.231 4.239 4.470 -0.000 0.000 0.225 111 S C 2.027 176.633 174.600 0.009 0.000 1.039 111 S CA 1.542 59.760 58.200 0.030 0.000 1.033 111 S CB -0.193 63.010 63.200 0.006 0.000 0.887 111 S HN 0.405 nan 8.310 nan 0.000 0.447 112 K N 0.766 121.195 120.400 0.047 0.000 2.002 112 K HA -0.109 4.211 4.320 -0.000 0.000 0.209 112 K C 1.742 178.378 176.600 0.061 0.000 1.048 112 K CA 1.635 57.946 56.287 0.040 0.000 0.930 112 K CB -0.205 32.317 32.500 0.036 0.000 0.714 112 K HN 0.180 nan 8.250 nan 0.000 0.438 113 D N -0.555 119.900 120.400 0.092 0.000 2.221 113 D HA -0.159 4.481 4.640 -0.000 0.000 0.204 113 D C 1.014 177.282 176.300 -0.053 0.000 0.982 113 D CA 1.276 55.301 54.000 0.041 0.000 0.857 113 D CB -0.014 40.828 40.800 0.069 0.000 0.934 113 D HN 0.280 nan 8.370 nan 0.000 0.475 114 Y N 0.040 120.318 120.300 -0.036 0.000 2.485 114 Y HA 0.133 4.683 4.550 -0.001 0.000 0.260 114 Y C 0.035 175.980 175.900 0.073 0.000 1.173 114 Y CA -0.271 57.795 58.100 -0.056 0.000 1.252 114 Y CB -0.540 37.832 38.460 -0.147 0.000 1.123 114 Y HN -0.101 nan 8.280 nan 0.000 0.524 115 N N -0.928 117.850 118.700 0.129 0.000 2.727 115 N HA -0.174 4.565 4.740 -0.000 0.000 0.249 115 N C 0.042 175.545 175.510 -0.012 0.000 1.048 115 N CA 0.663 53.753 53.050 0.067 0.000 0.714 115 N CB -1.365 37.178 38.487 0.093 0.000 0.959 115 N HN 0.263 nan 8.380 nan 0.000 0.544 116 V N -3.659 116.185 119.914 -0.117 0.000 3.252 116 V HA 0.334 4.454 4.120 -0.000 0.000 0.320 116 V C 0.493 176.525 176.094 -0.103 0.000 1.459 116 V CA -0.411 61.784 62.300 -0.176 0.000 1.095 116 V CB 0.471 32.037 31.823 -0.428 0.000 0.997 116 V HN 0.286 nan 8.190 nan 0.000 0.469 117 L N 2.011 123.206 121.223 -0.046 0.000 2.367 117 L HA 0.471 4.811 4.340 -0.000 0.000 0.275 117 L C -0.711 176.211 176.870 0.086 0.000 1.129 117 L CA -0.325 54.523 54.840 0.012 0.000 0.839 117 L CB 1.407 43.464 42.059 -0.004 0.000 1.133 117 L HN 0.463 nan 8.230 nan 0.000 0.453 118 F N 4.808 124.729 119.950 -0.049 0.000 2.402 118 F HA 0.249 4.775 4.527 -0.000 0.000 0.355 118 F C 0.349 176.132 175.800 -0.029 0.000 1.123 118 F CA -0.581 57.398 58.000 -0.035 0.000 1.021 118 F CB 0.408 39.389 39.000 -0.030 0.000 1.160 118 F HN 0.575 nan 8.300 nan 0.000 0.451 119 D N 5.027 125.165 120.400 -0.436 0.000 2.699 119 D HA -0.239 4.401 4.640 -0.000 0.000 0.239 119 D C -0.041 176.188 176.300 -0.118 0.000 1.136 119 D CA 1.435 55.243 54.000 -0.320 0.000 0.668 119 D CB -0.841 39.741 40.800 -0.365 0.000 1.060 119 D HN 0.776 nan 8.370 nan 0.000 0.429 120 D N -1.998 118.353 120.400 -0.082 0.000 2.860 120 D HA -0.219 4.420 4.640 -0.000 0.000 0.229 120 D C 0.857 177.148 176.300 -0.016 0.000 1.169 120 D CA 1.612 55.588 54.000 -0.040 0.000 0.737 120 D CB -1.012 39.761 40.800 -0.044 0.000 1.080 120 D HN 0.441 nan 8.370 nan 0.000 0.424 121 S N -1.957 113.749 115.700 0.011 0.000 3.393 121 S HA 0.344 4.813 4.470 -0.000 0.000 0.209 121 S C 0.650 175.263 174.600 0.023 0.000 0.897 121 S CA 0.384 58.597 58.200 0.022 0.000 0.825 121 S CB 1.182 64.414 63.200 0.052 0.000 0.898 121 S HN 0.244 nan 8.310 nan 0.000 0.615 122 V N 1.224 121.175 119.914 0.063 0.000 3.040 122 V HA 0.882 5.002 4.120 -0.000 0.000 0.312 122 V C -0.336 175.790 176.094 0.054 0.000 1.115 122 V CA -0.939 61.379 62.300 0.029 0.000 0.998 122 V CB 1.722 33.549 31.823 0.006 0.000 1.042 122 V HN 0.496 nan 8.190 nan 0.000 0.433 123 S N 2.904 118.606 115.700 0.002 0.000 2.645 123 S HA 0.704 5.174 4.470 -0.000 0.000 0.266 123 S C 0.098 174.689 174.600 -0.016 0.000 1.258 123 S CA -0.778 57.414 58.200 -0.012 0.000 0.990 123 S CB 0.851 64.024 63.200 -0.045 0.000 0.967 123 S HN 0.811 nan 8.310 nan 0.000 0.556 124 L N 0.223 121.424 121.223 -0.036 0.000 2.543 124 L HA 0.434 4.774 4.340 -0.000 0.000 0.231 124 L C 0.920 177.796 176.870 0.009 0.000 1.194 124 L CA -0.923 53.893 54.840 -0.041 0.000 0.823 124 L CB 0.224 42.263 42.059 -0.034 0.000 1.374 124 L HN 0.618 nan 8.230 nan 0.000 0.507 125 R N 0.211 120.735 120.500 0.041 0.000 2.357 125 R HA 0.669 5.009 4.340 -0.000 0.000 0.296 125 R C -0.834 175.518 176.300 0.087 0.000 1.052 125 R CA -0.179 55.977 56.100 0.094 0.000 0.988 125 R CB 1.301 31.678 30.300 0.129 0.000 1.025 125 R HN 0.693 nan 8.270 nan 0.000 0.469 126 A N 2.807 125.653 122.820 0.042 0.000 2.604 126 A HA 0.681 5.001 4.320 -0.000 0.000 0.295 126 A C -1.717 175.841 177.584 -0.044 0.000 1.067 126 A CA -0.688 51.407 52.037 0.097 0.000 0.683 126 A CB 1.122 20.152 19.000 0.050 0.000 1.281 126 A HN 0.530 nan 8.150 nan 0.000 0.407 127 F N 0.763 120.840 119.950 0.212 0.000 2.539 127 F HA 0.588 5.116 4.527 0.000 0.000 0.318 127 F C -0.204 175.722 175.800 0.210 0.000 1.135 127 F CA -0.630 57.508 58.000 0.229 0.000 0.915 127 F CB 2.551 41.681 39.000 0.216 0.000 1.176 127 F HN 0.349 nan 8.300 nan 0.000 0.440 128 V N 4.504 124.638 119.914 0.366 0.000 2.540 128 V HA 0.504 4.624 4.120 -0.000 0.000 0.302 128 V C -1.016 175.271 176.094 0.320 0.000 1.035 128 V CA -0.775 61.727 62.300 0.337 0.000 0.873 128 V CB 2.079 34.103 31.823 0.336 0.000 0.992 128 V HN 0.548 nan 8.190 nan 0.000 0.428 129 L N 6.429 127.862 121.223 0.351 0.000 2.298 129 L HA 0.668 5.008 4.340 -0.000 0.000 0.284 129 L C -0.695 176.336 176.870 0.269 0.000 1.013 129 L CA 0.173 55.203 54.840 0.315 0.000 0.824 129 L CB 1.034 43.302 42.059 0.347 0.000 1.221 129 L HN 0.562 nan 8.230 nan 0.000 0.418 130 I N 4.638 125.334 120.570 0.210 0.000 2.354 130 I HA 0.338 4.508 4.170 -0.000 0.000 0.292 130 I C -0.203 175.907 176.117 -0.012 0.000 0.989 130 I CA -0.755 60.624 61.300 0.131 0.000 1.188 130 I CB 1.412 39.493 38.000 0.136 0.000 1.342 130 I HN 0.652 nan 8.210 nan 0.000 0.457 131 D N 5.634 125.951 120.400 -0.140 0.000 2.440 131 D HA 0.158 4.798 4.640 -0.000 0.000 0.269 131 D C 0.793 176.783 176.300 -0.517 0.000 1.249 131 D CA -0.308 53.319 54.000 -0.622 0.000 1.055 131 D CB 0.658 41.238 40.800 -0.367 0.000 1.104 131 D HN 0.420 nan 8.370 nan 0.000 0.561 132 M N -0.675 118.561 119.600 -0.606 0.000 2.492 132 M HA 0.004 4.484 4.480 -0.000 0.000 0.262 132 M C 0.673 176.903 176.300 -0.116 0.000 1.090 132 M CA 0.451 55.585 55.300 -0.277 0.000 1.110 132 M CB -0.334 32.158 32.600 -0.179 0.000 1.407 132 M HN 0.334 nan 8.290 nan 0.000 0.470 133 N N 0.463 119.099 118.700 -0.106 0.000 2.383 133 N HA 0.078 4.818 4.740 -0.000 0.000 0.192 133 N C 1.085 176.587 175.510 -0.013 0.000 1.141 133 N CA 0.730 53.757 53.050 -0.038 0.000 0.851 133 N CB 0.488 38.962 38.487 -0.022 0.000 0.976 133 N HN 0.510 nan 8.380 nan 0.000 0.465 134 G N 0.907 109.697 108.800 -0.017 0.000 2.153 134 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.252 134 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.252 134 G C -0.091 174.835 174.900 0.044 0.000 0.994 134 G CA -0.201 44.915 45.100 0.026 0.000 0.698 134 G HN 0.211 nan 8.290 nan 0.000 0.521 135 I N 0.907 121.496 120.570 0.031 0.000 2.353 135 I HA 0.360 4.530 4.170 -0.000 0.000 0.293 135 I C 0.988 177.166 176.117 0.102 0.000 0.992 135 I CA -1.294 60.046 61.300 0.066 0.000 1.268 135 I CB 1.340 39.374 38.000 0.056 0.000 1.387 135 I HN -0.132 nan 8.210 nan 0.000 0.478 136 V N 7.268 127.276 119.914 0.156 0.000 2.470 136 V HA 0.077 4.197 4.120 -0.000 0.000 0.276 136 V C 1.140 177.351 176.094 0.196 0.000 1.040 136 V CA -0.133 62.299 62.300 0.219 0.000 1.008 136 V CB 0.863 32.888 31.823 0.337 0.000 0.990 136 V HN 0.719 nan 8.190 nan 0.000 0.477 137 Q N 2.558 122.486 119.800 0.214 0.000 2.350 137 Q HA 0.202 4.542 4.340 -0.000 0.000 0.225 137 Q C 0.426 176.579 176.000 0.255 0.000 0.878 137 Q CA 0.457 56.379 55.803 0.200 0.000 0.935 137 Q CB 0.678 29.536 28.738 0.199 0.000 1.099 137 Q HN 0.860 nan 8.270 nan 0.000 0.527 138 H N -0.484 118.681 119.070 0.158 0.000 3.026 138 H HA 0.391 4.947 4.556 -0.000 0.000 0.352 138 H C -1.866 173.578 175.328 0.194 0.000 1.090 138 H CA -0.457 55.679 56.048 0.147 0.000 1.268 138 H CB 1.494 31.340 29.762 0.139 0.000 1.816 138 H HN 0.012 nan 8.280 nan 0.000 0.518 139 L N 6.920 127.920 121.223 -0.372 0.000 2.438 139 L HA 0.481 4.821 4.340 -0.000 0.000 0.270 139 L C -1.808 174.882 176.870 -0.300 0.000 0.972 139 L CA -0.721 54.011 54.840 -0.179 0.000 0.831 139 L CB 1.816 43.867 42.059 -0.013 0.000 1.273 139 L HN 0.640 nan 8.230 nan 0.000 0.405 140 L N 5.591 126.757 121.223 -0.095 0.000 2.381 140 L HA 0.714 5.054 4.340 -0.000 0.000 0.274 140 L C -1.544 175.415 176.870 0.148 0.000 0.988 140 L CA -0.449 54.407 54.840 0.026 0.000 0.824 140 L CB 2.064 44.198 42.059 0.126 0.000 1.263 140 L HN 0.427 nan 8.230 nan 0.000 0.410 141 V N 4.307 124.279 119.914 0.097 0.000 2.525 141 V HA 0.504 4.623 4.120 -0.000 0.000 0.299 141 V C -0.735 175.409 176.094 0.082 0.000 1.034 141 V CA -0.787 61.567 62.300 0.091 0.000 0.863 141 V CB 1.805 33.653 31.823 0.041 0.000 0.999 141 V HN 0.703 nan 8.190 nan 0.000 0.423 142 N N 2.794 121.553 118.700 0.099 0.000 2.405 142 N HA 0.297 5.037 4.740 -0.000 0.000 0.299 142 N C 0.681 176.207 175.510 0.027 0.000 1.075 142 N CA -0.484 52.608 53.050 0.071 0.000 0.884 142 N CB 1.958 40.506 38.487 0.101 0.000 1.194 142 N HN 0.693 nan 8.380 nan 0.000 0.491 143 N N 1.328 120.029 118.700 0.002 0.000 2.415 143 N HA 0.129 4.869 4.740 -0.000 0.000 0.176 143 N C -0.370 175.105 175.510 -0.058 0.000 1.042 143 N CA 0.744 53.763 53.050 -0.052 0.000 0.902 143 N CB 0.335 38.792 38.487 -0.050 0.000 0.986 143 N HN 0.461 nan 8.380 nan 0.000 0.447 144 L N -0.419 120.798 121.223 -0.011 0.000 2.303 144 L HA 0.620 4.960 4.340 -0.000 0.000 0.266 144 L C -0.058 176.830 176.870 0.031 0.000 1.011 144 L CA -1.366 53.474 54.840 -0.000 0.000 0.818 144 L CB 1.631 43.695 42.059 0.008 0.000 1.326 144 L HN -0.124 nan 8.230 nan 0.000 0.435 145 A N 2.906 125.747 122.820 0.036 0.000 3.063 145 A HA 0.351 4.670 4.320 -0.000 0.000 0.263 145 A C 0.093 177.710 177.584 0.054 0.000 1.736 145 A CA -0.303 51.768 52.037 0.058 0.000 1.408 145 A CB -1.227 17.810 19.000 0.061 0.000 1.108 145 A HN 0.549 nan 8.150 nan 0.000 0.621 146 I N -1.444 119.160 120.570 0.057 0.000 2.577 146 I HA 0.763 4.933 4.170 -0.000 0.000 0.300 146 I C 0.712 176.862 176.117 0.055 0.000 0.990 146 I CA -0.731 60.596 61.300 0.046 0.000 1.283 146 I CB 1.140 39.162 38.000 0.037 0.000 1.411 146 I HN 0.297 nan 8.210 nan 0.000 0.515 147 G N 3.703 112.523 108.800 0.034 0.000 2.583 147 G HA2 0.298 4.258 3.960 -0.000 0.000 0.275 147 G HA3 0.298 4.258 3.960 -0.000 0.000 0.275 147 G C -0.398 174.512 174.900 0.016 0.000 1.342 147 G CA -0.658 44.458 45.100 0.027 0.000 1.030 147 G HN 0.867 nan 8.290 nan 0.000 0.520 148 R N -0.378 120.108 120.500 -0.023 0.000 3.009 148 R HA 0.236 4.576 4.340 -0.000 0.000 0.278 148 R C 0.010 176.235 176.300 -0.125 0.000 1.515 148 R CA -0.249 55.786 56.100 -0.108 0.000 1.055 148 R CB 0.643 30.788 30.300 -0.257 0.000 1.345 148 R HN 0.818 nan 8.270 nan 0.000 0.421 149 S N 1.420 117.065 115.700 -0.091 0.000 2.558 149 S HA -0.015 4.455 4.470 -0.000 0.000 0.288 149 S C 1.738 176.281 174.600 -0.095 0.000 1.318 149 S CA -0.069 58.083 58.200 -0.079 0.000 1.056 149 S CB 1.289 64.450 63.200 -0.065 0.000 0.853 149 S HN 0.498 nan 8.310 nan 0.000 0.505 150 V N -0.090 119.780 119.914 -0.073 0.000 2.490 150 V HA -0.126 3.994 4.120 -0.000 0.000 0.250 150 V C 1.849 177.874 176.094 -0.116 0.000 1.061 150 V CA 2.016 64.273 62.300 -0.072 0.000 1.064 150 V CB -1.233 30.552 31.823 -0.064 0.000 0.670 150 V HN 0.816 nan 8.190 nan 0.000 0.461 151 D N 0.540 120.876 120.400 -0.108 0.000 2.116 151 D HA -0.210 4.430 4.640 -0.000 0.000 0.193 151 D C 2.227 178.462 176.300 -0.107 0.000 0.998 151 D CA 1.972 55.906 54.000 -0.109 0.000 0.836 151 D CB -0.384 40.364 40.800 -0.086 0.000 0.951 151 D HN 0.664 nan 8.370 nan 0.000 0.449 152 E N 0.320 120.460 120.200 -0.101 0.000 2.110 152 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 152 E C 2.370 178.897 176.600 -0.122 0.000 0.988 152 E CA 0.485 56.823 56.400 -0.103 0.000 0.804 152 E CB -0.146 29.495 29.700 -0.098 0.000 0.745 152 E HN 0.305 nan 8.360 nan 0.000 0.458 153 I N 0.664 121.158 120.570 -0.125 0.000 2.202 153 I HA -0.284 3.885 4.170 -0.000 0.000 0.242 153 I C 2.331 178.403 176.117 -0.075 0.000 1.091 153 I CA 0.485 61.726 61.300 -0.098 0.000 1.368 153 I CB -0.198 37.791 38.000 -0.018 0.000 1.058 153 I HN 0.150 nan 8.210 nan 0.000 0.410 154 L N 0.579 121.730 121.223 -0.121 0.000 2.042 154 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 154 L C 2.572 179.370 176.870 -0.121 0.000 1.076 154 L CA 1.726 56.468 54.840 -0.163 0.000 0.749 154 L CB -1.336 40.584 42.059 -0.232 0.000 0.893 154 L HN 0.282 nan 8.230 nan 0.000 0.432 155 R N -0.345 120.089 120.500 -0.110 0.000 2.073 155 R HA -0.163 4.177 4.340 -0.000 0.000 0.234 155 R C 2.181 178.427 176.300 -0.090 0.000 1.134 155 R CA 1.345 57.389 56.100 -0.093 0.000 0.952 155 R CB -0.057 30.192 30.300 -0.086 0.000 0.850 155 R HN 0.213 nan 8.270 nan 0.000 0.433 156 I N 1.163 121.663 120.570 -0.117 0.000 2.226 156 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 156 I C 2.463 178.514 176.117 -0.110 0.000 1.100 156 I CA 1.327 62.536 61.300 -0.151 0.000 1.374 156 I CB -0.850 36.974 38.000 -0.293 0.000 1.057 156 I HN 0.276 nan 8.210 nan 0.000 0.413 157 I N 0.735 121.252 120.570 -0.089 0.000 2.202 157 I HA -0.300 3.870 4.170 -0.000 0.000 0.242 157 I C 2.219 178.290 176.117 -0.077 0.000 1.091 157 I CA 1.351 62.611 61.300 -0.067 0.000 1.368 157 I CB -0.401 37.574 38.000 -0.041 0.000 1.058 157 I HN 0.175 nan 8.210 nan 0.000 0.410 158 D N 1.183 121.543 120.400 -0.067 0.000 2.116 158 D HA -0.212 4.428 4.640 -0.000 0.000 0.193 158 D C 2.222 178.544 176.300 0.037 0.000 0.998 158 D CA 1.777 55.761 54.000 -0.027 0.000 0.836 158 D CB -0.321 40.456 40.800 -0.038 0.000 0.951 158 D HN 0.370 nan 8.370 nan 0.000 0.449 159 A N 0.353 123.182 122.820 0.015 0.000 1.972 159 A HA -0.129 4.191 4.320 -0.000 0.000 0.219 159 A C 2.390 180.047 177.584 0.122 0.000 1.169 159 A CA 0.880 52.954 52.037 0.061 0.000 0.635 159 A CB -0.621 18.385 19.000 0.011 0.000 0.810 159 A HN 0.218 nan 8.150 nan 0.000 0.446 160 I N -0.946 119.670 120.570 0.076 0.000 2.233 160 I HA -0.277 3.892 4.170 -0.000 0.000 0.243 160 I C 2.771 178.985 176.117 0.162 0.000 1.093 160 I CA 1.391 62.765 61.300 0.123 0.000 1.380 160 I CB -0.459 37.617 38.000 0.126 0.000 1.067 160 I HN 0.398 nan 8.210 nan 0.000 0.413 161 Q N -0.295 119.547 119.800 0.071 0.000 2.135 161 Q HA -0.268 4.071 4.340 -0.000 0.000 0.204 161 Q C 2.267 178.305 176.000 0.064 0.000 0.981 161 Q CA 1.493 57.313 55.803 0.029 0.000 0.856 161 Q CB -0.273 28.387 28.738 -0.130 0.000 0.902 161 Q HN 0.559 nan 8.270 nan 0.000 0.425 162 H N -0.223 118.883 119.070 0.060 0.000 2.321 162 H HA -0.166 4.390 4.556 -0.000 0.000 0.300 162 H C 2.114 177.509 175.328 0.110 0.000 1.087 162 H CA 1.575 57.700 56.048 0.129 0.000 1.319 162 H CB 0.059 29.924 29.762 0.171 0.000 1.379 162 H HN 0.366 nan 8.280 nan 0.000 0.501 163 H N 1.148 120.308 119.070 0.150 0.000 2.387 163 H HA -0.081 4.475 4.556 -0.000 0.000 0.299 163 H C 1.854 177.189 175.328 0.011 0.000 1.090 163 H CA 1.445 57.550 56.048 0.095 0.000 1.332 163 H CB 0.322 30.152 29.762 0.113 0.000 1.386 163 H HN 0.562 nan 8.280 nan 0.000 0.516 164 E N 0.091 120.366 120.200 0.126 0.000 2.077 164 E HA -0.150 4.199 4.350 -0.000 0.000 0.193 164 E C 2.544 179.070 176.600 -0.123 0.000 0.989 164 E CA 1.482 57.912 56.400 0.050 0.000 0.800 164 E CB 0.075 29.846 29.700 0.117 0.000 0.746 164 E HN 0.541 nan 8.360 nan 0.000 0.452 165 K N 1.245 121.464 120.400 -0.302 0.000 2.019 165 K HA -0.010 4.309 4.320 -0.000 0.000 0.209 165 K C 0.695 176.987 176.600 -0.513 0.000 1.032 165 K CA 1.006 56.969 56.287 -0.541 0.000 0.947 165 K CB -1.018 30.876 32.500 -1.009 0.000 0.757 165 K HN 0.051 nan 8.250 nan 0.000 0.444 166 Y N 0.878 121.022 120.300 -0.261 0.000 2.404 166 Y HA 0.426 4.976 4.550 -0.000 0.000 0.344 166 Y C 1.844 177.585 175.900 -0.265 0.000 0.995 166 Y CA -0.957 56.974 58.100 -0.283 0.000 1.201 166 Y CB 0.323 38.527 38.460 -0.427 0.000 1.151 166 Y HN 0.612 nan 8.280 nan 0.000 0.517 167 G N 2.650 111.411 108.800 -0.065 0.000 3.087 167 G HA2 -0.389 3.571 3.960 -0.000 0.000 0.316 167 G HA3 -0.389 3.571 3.960 -0.000 0.000 0.316 167 G C -0.214 174.515 174.900 -0.284 0.000 0.941 167 G CA 1.720 46.748 45.100 -0.120 0.000 0.798 167 G HN 0.935 nan 8.290 nan 0.000 1.045 168 D N -2.656 117.676 120.400 -0.112 0.000 2.590 168 D HA 0.537 5.177 4.640 -0.000 0.000 0.121 168 D C -0.463 175.901 176.300 0.105 0.000 0.991 168 D CA 0.720 54.702 54.000 -0.031 0.000 1.462 168 D CB -0.152 40.573 40.800 -0.126 0.000 2.533 168 D HN 1.509 nan 8.370 nan 0.000 0.758 169 V N 1.064 121.079 119.914 0.169 0.000 3.126 169 V HA 0.813 4.933 4.120 -0.000 0.000 0.314 169 V C 0.436 176.585 176.094 0.093 0.000 1.138 169 V CA -0.785 61.590 62.300 0.125 0.000 1.034 169 V CB 2.105 34.017 31.823 0.149 0.000 1.075 169 V HN 0.734 nan 8.190 nan 0.000 0.442 170 C N 0.000 119.335 119.300 0.058 0.000 2.653 170 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 170 C CA 0.000 59.041 59.018 0.038 0.000 1.963 170 C CB 0.000 27.759 27.740 0.032 0.000 2.134 170 C HN 0.000 nan 8.230 nan 0.000 0.568