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 1m68_1_A DATA FIRST_RESID 2 DATA SEQUENCE YPVDLHMHTV ASTHAYSTLS DYIAQAKQKG IKLFAITDHG PDMEDAPHHW DATA SEQUENCE HFINMRIWPR VVDGVGILRG IEANIKNVDG EIDCSGKMFD SLDLIIAGFH DATA SEQUENCE EPVFAPHDKA TNTQAMIATI ASGNVHIISH PGNPKYEIDV KAVAEAAAKH DATA SEQUENCE QVALEINNSS XXXXXXXXXX NCREVAAAVR DAGGWVALGS DSHTAFTMGE DATA SEQUENCE FEECLKILDA VDFPPERILN VSPRRLLNFL ESRGMAPIAE FADL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 Y HA 0.000 nan 4.550 nan 0.000 0.201 2 Y C 0.000 176.012 175.900 0.187 0.000 1.272 2 Y CA 0.000 58.209 58.100 0.182 0.000 1.940 2 Y CB 0.000 38.589 38.460 0.215 0.000 1.050 3 P HA 0.192 nan 4.420 nan 0.000 0.253 3 P C -0.613 176.781 177.300 0.156 0.000 1.459 3 P CA 0.238 63.427 63.100 0.148 0.000 0.908 3 P CB 0.610 32.356 31.700 0.078 0.000 1.470 4 V N 0.257 120.306 119.914 0.224 0.000 2.638 4 V HA 0.437 4.562 4.120 0.008 0.000 0.306 4 V C -0.852 175.422 176.094 0.300 0.000 1.052 4 V CA -0.561 61.852 62.300 0.188 0.000 0.885 4 V CB 2.639 34.524 31.823 0.104 0.000 0.999 4 V HN -0.063 nan 8.190 nan 0.000 0.424 5 D N 3.094 123.665 120.400 0.284 0.000 2.649 5 D HA 0.526 5.171 4.640 0.008 0.000 0.249 5 D C -0.043 176.400 176.300 0.240 0.000 1.112 5 D CA -0.374 53.839 54.000 0.356 0.000 0.850 5 D CB 2.282 43.230 40.800 0.247 0.000 1.399 5 D HN 0.410 nan 8.370 nan 0.000 0.503 6 L N 2.707 124.054 121.223 0.205 0.000 2.766 6 L HA 0.292 4.637 4.340 0.008 0.000 0.242 6 L C 0.232 177.195 176.870 0.155 0.000 1.136 6 L CA -0.129 54.791 54.840 0.134 0.000 0.933 6 L CB 0.223 42.321 42.059 0.064 0.000 1.241 6 L HN 0.445 nan 8.230 nan 0.000 0.522 7 H N 1.794 120.886 119.070 0.036 0.000 3.277 7 H HA 0.514 5.075 4.556 0.008 0.000 0.329 7 H C -0.970 174.309 175.328 -0.081 0.000 1.034 7 H CA -0.634 55.397 56.048 -0.028 0.000 1.530 7 H CB 0.922 30.711 29.762 0.044 0.000 1.837 7 H HN -0.004 nan 8.280 nan 0.000 0.493 8 M N 2.776 122.362 119.600 -0.024 0.000 2.682 8 M HA 0.446 4.931 4.480 0.008 0.000 0.272 8 M C -2.102 173.895 176.300 -0.504 0.000 1.232 8 M CA -0.940 54.222 55.300 -0.230 0.000 0.849 8 M CB 3.187 35.561 32.600 -0.377 0.000 1.695 8 M HN 0.462 nan 8.290 nan 0.000 0.481 9 H N 0.643 119.565 119.070 -0.247 0.000 2.690 9 H HA 0.659 5.220 4.556 0.008 0.000 0.368 9 H C -0.656 174.643 175.328 -0.047 0.000 1.150 9 H CA -0.150 55.742 56.048 -0.259 0.000 1.174 9 H CB 2.460 31.825 29.762 -0.662 0.000 1.684 9 H HN 0.921 nan 8.280 nan 0.000 0.538 10 T N -2.538 112.077 114.554 0.101 0.000 2.841 10 T HA 0.221 4.576 4.350 0.008 0.000 0.276 10 T C 1.506 176.217 174.700 0.017 0.000 1.003 10 T CA -0.288 61.898 62.100 0.143 0.000 0.995 10 T CB 0.573 69.551 68.868 0.184 0.000 1.260 10 T HN 0.302 nan 8.240 nan 0.000 0.581 11 V N -1.060 118.861 119.914 0.012 0.000 3.026 11 V HA 0.117 4.242 4.120 0.008 0.000 0.265 11 V C 2.795 178.850 176.094 -0.066 0.000 1.121 11 V CA 1.406 63.679 62.300 -0.045 0.000 1.142 11 V CB -2.180 29.643 31.823 -0.001 0.000 0.730 11 V HN 1.011 nan 8.190 nan 0.000 0.503 12 A N 0.135 122.907 122.820 -0.080 0.000 2.084 12 A HA -0.061 4.264 4.320 0.008 0.000 0.221 12 A C 1.554 179.044 177.584 -0.156 0.000 1.161 12 A CA 1.687 53.596 52.037 -0.213 0.000 0.653 12 A CB -0.480 18.152 19.000 -0.613 0.000 0.802 12 A HN 0.619 nan 8.150 nan 0.000 0.457 13 S N -1.338 114.292 115.700 -0.116 0.000 2.472 13 S HA 0.370 4.844 4.470 0.008 0.000 0.303 13 S C 1.245 175.758 174.600 -0.146 0.000 1.099 13 S CA 0.062 58.207 58.200 -0.091 0.000 1.077 13 S CB 1.660 64.785 63.200 -0.125 0.000 1.031 13 S HN 0.567 nan 8.310 nan 0.000 0.487 14 T N -0.836 113.679 114.554 -0.066 0.000 3.072 14 T HA -0.126 4.229 4.350 0.008 0.000 0.266 14 T C 1.239 175.835 174.700 -0.174 0.000 1.127 14 T CA 0.913 62.962 62.100 -0.084 0.000 1.107 14 T CB -0.481 68.391 68.868 0.008 0.000 0.910 14 T HN 0.843 nan 8.240 nan 0.000 0.513 15 H N 0.342 119.301 119.070 -0.185 0.000 2.524 15 H HA 0.675 5.236 4.556 0.008 0.000 0.280 15 H C 0.310 175.399 175.328 -0.399 0.000 1.018 15 H CA -0.099 55.825 56.048 -0.206 0.000 1.165 15 H CB -0.236 29.518 29.762 -0.014 0.000 1.411 15 H HN 0.517 nan 8.280 nan 0.000 0.569 16 A N 0.506 122.842 122.820 -0.807 0.000 2.435 16 A HA 0.550 4.875 4.320 0.008 0.000 0.296 16 A C -1.373 175.687 177.584 -0.873 0.000 1.147 16 A CA -0.853 50.778 52.037 -0.678 0.000 0.775 16 A CB 0.912 19.767 19.000 -0.242 0.000 1.340 16 A HN 0.295 nan 8.150 nan 0.000 0.427 17 Y N -0.582 119.772 120.300 0.090 0.000 2.825 17 Y HA 0.346 4.901 4.550 0.008 0.000 0.259 17 Y C 0.522 176.427 175.900 0.008 0.000 1.113 17 Y CA -0.153 57.983 58.100 0.060 0.000 1.241 17 Y CB 0.543 39.053 38.460 0.084 0.000 1.331 17 Y HN 0.401 nan 8.280 nan 0.000 0.570 18 S N 0.250 115.997 115.700 0.079 0.000 2.566 18 S HA 0.644 5.119 4.470 0.008 0.000 0.298 18 S C 0.113 174.713 174.600 0.000 0.000 1.083 18 S CA -0.702 57.451 58.200 -0.080 0.000 0.978 18 S CB 1.915 64.858 63.200 -0.429 0.000 1.073 18 S HN 0.258 nan 8.310 nan 0.000 0.491 19 T N -0.381 114.145 114.554 -0.047 0.000 2.910 19 T HA 0.469 4.824 4.350 0.008 0.000 0.279 19 T C 1.215 175.955 174.700 0.066 0.000 0.989 19 T CA -0.775 61.341 62.100 0.026 0.000 0.968 19 T CB 0.337 69.197 68.868 -0.015 0.000 1.135 19 T HN 0.281 nan 8.240 nan 0.000 0.562 20 L N 1.366 122.606 121.223 0.028 0.000 2.013 20 L HA -0.123 4.221 4.340 0.008 0.000 0.212 20 L C 2.654 179.500 176.870 -0.040 0.000 1.073 20 L CA 2.832 57.642 54.840 -0.049 0.000 0.753 20 L CB -1.382 40.459 42.059 -0.364 0.000 0.890 20 L HN 0.933 nan 8.230 nan 0.000 0.432 21 S N -1.765 113.886 115.700 -0.081 0.000 2.402 21 S HA -0.167 4.308 4.470 0.008 0.000 0.229 21 S C 1.712 176.244 174.600 -0.112 0.000 1.021 21 S CA 0.986 59.138 58.200 -0.080 0.000 0.974 21 S CB -0.812 62.344 63.200 -0.075 0.000 0.800 21 S HN 0.545 nan 8.310 nan 0.000 0.484 22 D N 0.864 121.160 120.400 -0.174 0.000 2.117 22 D HA -0.064 4.581 4.640 0.008 0.000 0.197 22 D C 1.674 177.730 176.300 -0.407 0.000 0.987 22 D CA 1.264 55.072 54.000 -0.321 0.000 0.829 22 D CB -0.464 40.062 40.800 -0.458 0.000 0.961 22 D HN 0.494 nan 8.370 nan 0.000 0.460 23 Y N 1.005 121.136 120.300 -0.282 0.000 2.200 23 Y HA -0.054 4.501 4.550 0.009 0.000 0.290 23 Y C 2.481 178.092 175.900 -0.483 0.000 1.137 23 Y CA 0.471 58.294 58.100 -0.461 0.000 1.163 23 Y CB -0.436 37.677 38.460 -0.577 0.000 0.988 23 Y HN -0.056 nan 8.280 nan 0.000 0.518 24 I N -0.594 119.926 120.570 -0.083 0.000 2.208 24 I HA -0.352 3.823 4.170 0.008 0.000 0.245 24 I C 2.552 178.645 176.117 -0.040 0.000 1.097 24 I CA 1.312 62.634 61.300 0.038 0.000 1.363 24 I CB -0.610 37.446 38.000 0.094 0.000 1.051 24 I HN 0.185 nan 8.210 nan 0.000 0.413 25 A N -0.077 122.687 122.820 -0.092 0.000 1.898 25 A HA -0.196 4.129 4.320 0.008 0.000 0.216 25 A C 2.291 179.807 177.584 -0.112 0.000 1.181 25 A CA 1.200 53.183 52.037 -0.090 0.000 0.620 25 A CB -0.434 18.504 19.000 -0.103 0.000 0.819 25 A HN 0.363 nan 8.150 nan 0.000 0.442 26 Q N -0.437 119.250 119.800 -0.189 0.000 2.124 26 Q HA -0.127 4.218 4.340 0.008 0.000 0.202 26 Q C 2.416 178.343 176.000 -0.122 0.000 0.977 26 Q CA 1.554 57.248 55.803 -0.183 0.000 0.850 26 Q CB -0.652 27.911 28.738 -0.291 0.000 0.901 26 Q HN 0.661 nan 8.270 nan 0.000 0.429 27 A N 1.265 124.007 122.820 -0.130 0.000 1.902 27 A HA -0.203 4.122 4.320 0.008 0.000 0.217 27 A C 2.138 179.717 177.584 -0.008 0.000 1.181 27 A CA 1.700 53.699 52.037 -0.062 0.000 0.623 27 A CB -0.436 18.554 19.000 -0.017 0.000 0.818 27 A HN 0.270 nan 8.150 nan 0.000 0.443 28 K N -0.580 119.818 120.400 -0.004 0.000 2.063 28 K HA -0.203 4.122 4.320 0.008 0.000 0.208 28 K C 2.203 178.801 176.600 -0.003 0.000 1.048 28 K CA 1.775 58.066 56.287 0.007 0.000 0.928 28 K CB -0.187 32.316 32.500 0.006 0.000 0.713 28 K HN 0.622 nan 8.250 nan 0.000 0.442 29 Q N -0.265 119.524 119.800 -0.018 0.000 2.230 29 Q HA -0.061 4.284 4.340 0.008 0.000 0.202 29 Q C 0.903 176.897 176.000 -0.010 0.000 0.963 29 Q CA 1.077 56.872 55.803 -0.014 0.000 0.866 29 Q CB 0.327 29.054 28.738 -0.019 0.000 0.931 29 Q HN 0.169 nan 8.270 nan 0.000 0.452 30 K N -1.092 119.299 120.400 -0.016 0.000 2.414 30 K HA 0.174 4.499 4.320 0.008 0.000 0.204 30 K C 0.304 176.903 176.600 -0.000 0.000 1.026 30 K CA 0.424 56.703 56.287 -0.013 0.000 1.108 30 K CB 1.393 33.876 32.500 -0.029 0.000 0.855 30 K HN 0.235 nan 8.250 nan 0.000 0.517 31 G N 2.322 111.126 108.800 0.007 0.000 2.176 31 G HA2 -0.264 3.701 3.960 0.008 0.000 0.252 31 G HA3 -0.264 3.701 3.960 0.008 0.000 0.252 31 G C 0.047 174.966 174.900 0.032 0.000 1.024 31 G CA -0.045 45.065 45.100 0.018 0.000 0.755 31 G HN 0.289 nan 8.290 nan 0.000 0.507 32 I N -0.087 120.508 120.570 0.041 0.000 2.365 32 I HA 0.278 4.453 4.170 0.008 0.000 0.291 32 I C 1.205 177.374 176.117 0.087 0.000 1.004 32 I CA -0.713 60.631 61.300 0.073 0.000 1.311 32 I CB 1.288 39.333 38.000 0.075 0.000 1.401 32 I HN -0.115 nan 8.210 nan 0.000 0.491 33 K N 5.238 125.679 120.400 0.068 0.000 2.354 33 K HA 0.333 4.658 4.320 0.008 0.000 0.194 33 K C -0.459 176.124 176.600 -0.028 0.000 1.045 33 K CA 0.200 56.501 56.287 0.024 0.000 1.026 33 K CB 0.582 33.080 32.500 -0.003 0.000 0.866 33 K HN 0.396 nan 8.250 nan 0.000 0.530 34 L N 0.733 121.962 121.223 0.011 0.000 2.588 34 L HA 0.414 4.759 4.340 0.008 0.000 0.263 34 L C -1.682 175.226 176.870 0.064 0.000 0.935 34 L CA -0.848 53.928 54.840 -0.107 0.000 0.891 34 L CB 1.340 43.250 42.059 -0.248 0.000 1.318 34 L HN 0.063 nan 8.230 nan 0.000 0.409 35 F N 3.030 122.944 119.950 -0.061 0.000 2.685 35 F HA 1.015 5.547 4.527 0.008 0.000 0.315 35 F C -1.073 174.728 175.800 0.002 0.000 1.126 35 F CA -0.593 57.396 58.000 -0.018 0.000 0.950 35 F CB 1.437 40.430 39.000 -0.012 0.000 1.360 35 F HN 0.673 nan 8.300 nan 0.000 0.469 36 A N 2.278 125.225 122.820 0.211 0.000 2.371 36 A HA 0.764 5.089 4.320 0.008 0.000 0.311 36 A C -1.408 176.290 177.584 0.190 0.000 1.068 36 A CA -0.720 51.385 52.037 0.114 0.000 0.744 36 A CB 0.985 20.018 19.000 0.055 0.000 1.239 36 A HN 0.646 nan 8.150 nan 0.000 0.435 37 I N 2.931 123.627 120.570 0.209 0.000 2.325 37 I HA 0.291 4.465 4.170 0.008 0.000 0.291 37 I C 0.564 176.708 176.117 0.045 0.000 1.019 37 I CA 0.223 61.597 61.300 0.125 0.000 1.302 37 I CB 0.776 38.982 38.000 0.344 0.000 1.401 37 I HN 0.705 nan 8.210 nan 0.000 0.485 38 T N 1.183 115.673 114.554 -0.107 0.000 3.390 38 T HA 0.314 4.669 4.350 0.008 0.000 0.351 38 T C -0.021 174.539 174.700 -0.234 0.000 1.759 38 T CA -0.912 61.106 62.100 -0.137 0.000 1.561 38 T CB -0.003 68.717 68.868 -0.247 0.000 1.011 38 T HN 0.327 nan 8.240 nan 0.000 0.689 39 D N 2.653 123.083 120.400 0.050 0.000 2.449 39 D HA 0.002 4.647 4.640 0.008 0.000 0.236 39 D C 0.720 177.206 176.300 0.310 0.000 1.149 39 D CA 0.254 54.348 54.000 0.157 0.000 0.878 39 D CB 0.542 41.457 40.800 0.191 0.000 1.198 39 D HN 0.493 nan 8.370 nan 0.000 0.446 40 H N 0.371 119.672 119.070 0.385 0.000 3.038 40 H HA 0.061 4.621 4.556 0.008 0.000 0.338 40 H C 1.069 176.548 175.328 0.252 0.000 1.041 40 H CA 0.379 56.571 56.048 0.240 0.000 1.394 40 H CB 0.224 30.073 29.762 0.144 0.000 1.357 40 H HN 0.350 nan 8.280 nan 0.000 0.600 41 G N 3.050 111.953 108.800 0.172 0.000 2.544 41 G HA2 0.053 4.018 3.960 0.008 0.000 0.242 41 G HA3 0.053 4.018 3.960 0.008 0.000 0.242 41 G C -1.412 173.548 174.900 0.100 0.000 1.247 41 G CA -1.041 44.050 45.100 -0.014 0.000 0.840 41 G HN 0.409 nan 8.290 nan 0.000 0.578 42 P HA -0.053 nan 4.420 nan 0.000 0.220 42 P C 0.909 178.233 177.300 0.039 0.000 1.148 42 P CA 0.904 64.064 63.100 0.101 0.000 0.803 42 P CB 0.311 32.057 31.700 0.077 0.000 0.782 43 D N -1.830 118.578 120.400 0.014 0.000 2.312 43 D HA -0.019 4.626 4.640 0.008 0.000 0.211 43 D C 1.119 177.440 176.300 0.036 0.000 0.964 43 D CA 0.631 54.641 54.000 0.016 0.000 0.877 43 D CB -0.381 40.430 40.800 0.017 0.000 0.924 43 D HN 0.153 nan 8.370 nan 0.000 0.515 44 M N 0.899 120.526 119.600 0.045 0.000 2.226 44 M HA 0.064 4.548 4.480 0.008 0.000 0.324 44 M C 0.492 176.802 176.300 0.017 0.000 1.112 44 M CA 0.197 55.513 55.300 0.026 0.000 1.176 44 M CB 0.644 33.235 32.600 -0.016 0.000 1.430 44 M HN -0.108 nan 8.290 nan 0.000 0.462 45 E N 0.757 120.957 120.200 -0.000 0.000 2.373 45 E HA -0.000 4.355 4.350 0.008 0.000 0.263 45 E C -0.115 176.489 176.600 0.006 0.000 1.073 45 E CA -0.042 56.361 56.400 0.003 0.000 0.894 45 E CB 0.360 30.056 29.700 -0.006 0.000 1.008 45 E HN 0.628 nan 8.360 nan 0.000 0.420 46 D N 0.098 120.517 120.400 0.032 0.000 2.772 46 D HA -0.215 4.430 4.640 0.008 0.000 0.233 46 D C -1.460 174.891 176.300 0.084 0.000 1.143 46 D CA 1.045 55.083 54.000 0.065 0.000 0.700 46 D CB -0.799 40.065 40.800 0.107 0.000 1.076 46 D HN 0.494 nan 8.370 nan 0.000 0.430 47 A N -0.137 122.726 122.820 0.071 0.000 2.354 47 A HA 0.833 5.158 4.320 0.008 0.000 0.321 47 A C -2.265 175.356 177.584 0.061 0.000 1.125 47 A CA -1.025 51.074 52.037 0.103 0.000 0.799 47 A CB 1.410 20.501 19.000 0.153 0.000 1.293 47 A HN 0.154 nan 8.150 nan 0.000 0.452 48 P HA 0.080 nan 4.420 nan 0.000 0.275 48 P C -0.424 176.941 177.300 0.108 0.000 1.266 48 P CA -0.217 62.856 63.100 -0.046 0.000 0.793 48 P CB 0.269 31.723 31.700 -0.410 0.000 1.074 49 H N 0.660 119.740 119.070 0.016 0.000 2.690 49 H HA -0.023 4.538 4.556 0.009 0.000 0.365 49 H C 1.773 177.175 175.328 0.123 0.000 1.142 49 H CA 0.190 56.243 56.048 0.010 0.000 1.417 49 H CB 0.668 30.365 29.762 -0.109 0.000 1.446 49 H HN 0.576 nan 8.280 nan 0.000 0.599 50 H N 2.748 121.660 119.070 -0.263 0.000 2.489 50 H HA -0.145 4.417 4.556 0.009 0.000 0.293 50 H C 1.356 176.907 175.328 0.371 0.000 1.066 50 H CA 0.715 56.818 56.048 0.091 0.000 1.305 50 H CB -0.321 29.385 29.762 -0.093 0.000 1.386 50 H HN 0.565 nan 8.280 nan 0.000 0.551 51 W N 1.825 123.026 121.300 -0.165 0.000 2.392 51 W HA -0.100 4.565 4.660 0.007 0.000 0.279 51 W C 2.557 179.085 176.519 0.015 0.000 1.225 51 W CA 1.036 58.352 57.345 -0.048 0.000 1.233 51 W CB -1.275 28.201 29.460 0.028 0.000 1.122 51 W HN 0.473 nan 8.180 nan 0.000 0.561 52 H N -1.182 117.978 119.070 0.150 0.000 2.390 52 H HA -0.213 4.347 4.556 0.008 0.000 0.298 52 H C 1.853 176.991 175.328 -0.318 0.000 1.106 52 H CA 2.530 58.502 56.048 -0.127 0.000 1.297 52 H CB -0.570 29.009 29.762 -0.304 0.000 1.375 52 H HN 0.020 nan 8.280 nan 0.000 0.509 53 F N -0.438 119.530 119.950 0.029 0.000 2.219 53 F HA 0.057 4.589 4.527 0.010 0.000 0.294 53 F C 2.430 178.141 175.800 -0.148 0.000 1.086 53 F CA 0.662 58.590 58.000 -0.120 0.000 1.330 53 F CB -0.321 38.653 39.000 -0.043 0.000 1.047 53 F HN 0.121 nan 8.300 nan 0.000 0.495 54 I N 0.250 120.904 120.570 0.141 0.000 2.264 54 I HA -0.320 3.855 4.170 0.008 0.000 0.248 54 I C 1.647 177.718 176.117 -0.076 0.000 1.111 54 I CA 1.450 62.780 61.300 0.049 0.000 1.382 54 I CB -0.453 37.620 38.000 0.122 0.000 1.060 54 I HN 0.132 nan 8.210 nan 0.000 0.418 55 N N 0.366 118.998 118.700 -0.113 0.000 2.383 55 N HA 0.057 4.802 4.740 0.008 0.000 0.192 55 N C 1.503 176.861 175.510 -0.253 0.000 1.141 55 N CA 0.325 53.285 53.050 -0.151 0.000 0.851 55 N CB -0.006 38.420 38.487 -0.102 0.000 0.976 55 N HN 0.271 nan 8.380 nan 0.000 0.465 56 M N -0.193 119.140 119.600 -0.445 0.000 2.557 56 M HA -0.046 4.439 4.480 0.008 0.000 0.259 56 M C 1.700 177.638 176.300 -0.603 0.000 1.086 56 M CA 0.566 55.311 55.300 -0.924 0.000 1.096 56 M CB -0.008 31.853 32.600 -1.232 0.000 1.424 56 M HN 0.212 nan 8.290 nan 0.000 0.488 57 R N 1.782 122.101 120.500 -0.301 0.000 2.241 57 R HA -0.127 4.218 4.340 0.008 0.000 0.224 57 R C 1.631 177.880 176.300 -0.085 0.000 1.101 57 R CA 1.404 57.404 56.100 -0.166 0.000 0.995 57 R CB -1.128 29.104 30.300 -0.112 0.000 0.870 57 R HN 0.572 nan 8.270 nan 0.000 0.463 58 I N -3.437 117.106 120.570 -0.046 0.000 3.059 58 I HA 0.149 4.324 4.170 0.008 0.000 0.270 58 I C 0.090 176.324 176.117 0.196 0.000 1.238 58 I CA -0.571 60.767 61.300 0.063 0.000 1.478 58 I CB -0.282 37.762 38.000 0.073 0.000 1.097 58 I HN -0.079 nan 8.210 nan 0.000 0.455 59 W N 4.526 125.792 121.300 -0.057 0.000 2.231 59 W HA 0.232 4.897 4.660 0.009 0.000 0.341 59 W C -1.775 174.717 176.519 -0.045 0.000 1.298 59 W CA -2.124 55.194 57.345 -0.046 0.000 1.266 59 W CB -0.658 28.773 29.460 -0.049 0.000 1.172 59 W HN 0.051 nan 8.180 nan 0.000 0.568 60 P HA 0.107 nan 4.420 nan 0.000 0.272 60 P C 0.733 178.089 177.300 0.093 0.000 1.230 60 P CA -0.111 63.035 63.100 0.077 0.000 0.788 60 P CB 1.093 32.812 31.700 0.031 0.000 0.949 61 R N 0.486 121.010 120.500 0.041 0.000 2.080 61 R HA 0.153 4.498 4.340 0.008 0.000 0.222 61 R C 0.223 176.638 176.300 0.192 0.000 1.107 61 R CA 0.769 56.893 56.100 0.040 0.000 0.980 61 R CB -0.558 29.641 30.300 -0.167 0.000 0.879 61 R HN 0.348 nan 8.270 nan 0.000 0.439 62 V N 1.163 121.152 119.914 0.125 0.000 2.577 62 V HA 0.391 4.516 4.120 0.008 0.000 0.303 62 V C -0.722 175.415 176.094 0.071 0.000 1.042 62 V CA -0.846 61.532 62.300 0.129 0.000 0.872 62 V CB 2.563 34.467 31.823 0.136 0.000 0.998 62 V HN -0.241 nan 8.190 nan 0.000 0.423 63 V N 3.056 123.009 119.914 0.066 0.000 2.577 63 V HA 0.498 4.622 4.120 0.008 0.000 0.303 63 V C -0.268 175.857 176.094 0.052 0.000 1.042 63 V CA -0.681 61.647 62.300 0.047 0.000 0.872 63 V CB 1.671 33.515 31.823 0.035 0.000 0.998 63 V HN 0.949 nan 8.190 nan 0.000 0.423 64 D N 3.904 124.326 120.400 0.037 0.000 2.751 64 D HA -0.191 4.453 4.640 0.008 0.000 0.233 64 D C 1.363 177.687 176.300 0.040 0.000 1.149 64 D CA 1.958 55.978 54.000 0.033 0.000 0.682 64 D CB -1.176 39.642 40.800 0.029 0.000 1.068 64 D HN 1.519 nan 8.370 nan 0.000 0.429 65 G N -2.479 106.347 108.800 0.044 0.000 2.234 65 G HA2 -0.331 3.633 3.960 0.008 0.000 0.260 65 G HA3 -0.331 3.633 3.960 0.008 0.000 0.260 65 G C 0.406 175.332 174.900 0.045 0.000 0.987 65 G CA 0.298 45.424 45.100 0.042 0.000 0.625 65 G HN 0.685 nan 8.290 nan 0.000 0.532 66 V N 1.447 121.399 119.914 0.063 0.000 2.465 66 V HA 0.681 4.806 4.120 0.008 0.000 0.279 66 V C 1.175 177.281 176.094 0.020 0.000 1.045 66 V CA -0.088 62.254 62.300 0.070 0.000 0.938 66 V CB 1.336 33.271 31.823 0.188 0.000 0.986 66 V HN 0.714 nan 8.190 nan 0.000 0.467 67 G N 4.262 112.990 108.800 -0.119 0.000 2.420 67 G HA2 0.653 4.618 3.960 0.008 0.000 0.284 67 G HA3 0.653 4.618 3.960 0.008 0.000 0.284 67 G C -0.773 173.921 174.900 -0.343 0.000 1.177 67 G CA -0.468 44.501 45.100 -0.217 0.000 0.841 67 G HN 0.635 nan 8.290 nan 0.000 0.527 68 I N 1.404 121.947 120.570 -0.045 0.000 2.439 68 I HA 0.268 4.442 4.170 0.008 0.000 0.285 68 I C -0.351 175.813 176.117 0.078 0.000 1.021 68 I CA -0.407 60.715 61.300 -0.296 0.000 1.091 68 I CB 1.899 39.786 38.000 -0.187 0.000 1.242 68 I HN 0.132 nan 8.210 nan 0.000 0.439 69 L N 6.407 127.592 121.223 -0.063 0.000 2.325 69 L HA 0.521 4.866 4.340 0.008 0.000 0.279 69 L C 0.019 176.933 176.870 0.072 0.000 1.054 69 L CA -0.667 54.218 54.840 0.075 0.000 0.804 69 L CB 1.007 43.083 42.059 0.029 0.000 1.200 69 L HN 0.499 nan 8.230 nan 0.000 0.436 70 R N 1.860 122.362 120.500 0.003 0.000 2.221 70 R HA 0.639 4.984 4.340 0.008 0.000 0.327 70 R C 0.077 176.329 176.300 -0.080 0.000 1.033 70 R CA -0.281 55.723 56.100 -0.160 0.000 0.887 70 R CB 1.287 31.397 30.300 -0.317 0.000 1.057 70 R HN 0.786 nan 8.270 nan 0.000 0.455 71 G N 1.847 110.621 108.800 -0.043 0.000 2.866 71 G HA2 0.723 4.688 3.960 0.008 0.000 0.289 71 G HA3 0.723 4.688 3.960 0.008 0.000 0.289 71 G C -1.576 173.378 174.900 0.091 0.000 1.396 71 G CA -0.622 44.487 45.100 0.014 0.000 0.848 71 G HN 0.504 nan 8.290 nan 0.000 0.515 72 I N -0.904 119.677 120.570 0.018 0.000 2.775 72 I HA 0.480 4.655 4.170 0.008 0.000 0.295 72 I C -1.272 174.774 176.117 -0.119 0.000 1.287 72 I CA -0.709 60.583 61.300 -0.014 0.000 1.029 72 I CB 2.513 40.273 38.000 -0.400 0.000 1.282 72 I HN 0.544 nan 8.210 nan 0.000 0.426 73 E N 6.479 126.613 120.200 -0.110 0.000 2.042 73 E HA 0.537 4.892 4.350 0.008 0.000 0.260 73 E C -0.488 176.071 176.600 -0.067 0.000 0.975 73 E CA -0.471 55.848 56.400 -0.134 0.000 0.799 73 E CB 1.008 30.616 29.700 -0.153 0.000 1.131 73 E HN 0.675 nan 8.360 nan 0.000 0.423 74 A N 4.437 127.182 122.820 -0.124 0.000 2.366 74 A HA 0.229 4.554 4.320 0.008 0.000 0.249 74 A C 0.018 177.598 177.584 -0.006 0.000 1.084 74 A CA -0.466 51.495 52.037 -0.126 0.000 0.794 74 A CB 0.440 19.327 19.000 -0.188 0.000 1.034 74 A HN 0.696 nan 8.150 nan 0.000 0.491 75 N N 0.793 119.504 118.700 0.018 0.000 2.419 75 N HA 0.308 5.053 4.740 0.008 0.000 0.277 75 N C -0.756 174.786 175.510 0.054 0.000 1.006 75 N CA -0.142 52.974 53.050 0.110 0.000 0.923 75 N CB 1.433 40.012 38.487 0.154 0.000 1.140 75 N HN 0.545 nan 8.380 nan 0.000 0.488 76 I N 2.466 123.049 120.570 0.023 0.000 2.533 76 I HA -0.036 4.139 4.170 0.008 0.000 0.284 76 I C 1.479 177.714 176.117 0.198 0.000 1.109 76 I CA 0.319 61.612 61.300 -0.013 0.000 1.412 76 I CB 0.621 38.460 38.000 -0.267 0.000 1.396 76 I HN 0.383 nan 8.210 nan 0.000 0.543 77 K N 4.435 124.957 120.400 0.203 0.000 2.276 77 K HA 0.102 4.426 4.320 0.008 0.000 0.198 77 K C -0.159 176.679 176.600 0.397 0.000 1.052 77 K CA 0.436 56.888 56.287 0.276 0.000 0.984 77 K CB 0.124 32.703 32.500 0.132 0.000 0.836 77 K HN 0.767 nan 8.250 nan 0.000 0.490 78 N N -2.488 116.439 118.700 0.379 0.000 3.179 78 N HA -0.008 4.737 4.740 0.008 0.000 0.250 78 N C 0.467 176.184 175.510 0.344 0.000 1.507 78 N CA -0.490 52.776 53.050 0.360 0.000 0.883 78 N CB 0.819 39.394 38.487 0.146 0.000 1.435 78 N HN -0.202 nan 8.380 nan 0.000 0.532 79 V N -3.578 116.495 119.914 0.265 0.000 2.828 79 V HA -0.071 4.054 4.120 0.008 0.000 0.260 79 V C 0.397 176.558 176.094 0.111 0.000 1.101 79 V CA 1.755 64.172 62.300 0.194 0.000 1.123 79 V CB -0.731 31.166 31.823 0.123 0.000 0.704 79 V HN 0.614 nan 8.190 nan 0.000 0.493 80 D N 1.204 121.656 120.400 0.087 0.000 2.349 80 D HA 0.194 4.838 4.640 0.008 0.000 0.224 80 D C 1.882 178.197 176.300 0.025 0.000 1.029 80 D CA 1.113 55.140 54.000 0.045 0.000 0.879 80 D CB 0.290 41.109 40.800 0.033 0.000 0.906 80 D HN 0.773 nan 8.370 nan 0.000 0.528 81 G N 1.460 110.281 108.800 0.036 0.000 2.143 81 G HA2 -0.302 3.663 3.960 0.008 0.000 0.248 81 G HA3 -0.302 3.663 3.960 0.008 0.000 0.248 81 G C 0.054 174.948 174.900 -0.010 0.000 0.991 81 G CA -0.070 45.022 45.100 -0.012 0.000 0.689 81 G HN 0.358 nan 8.290 nan 0.000 0.522 82 E N 0.005 120.218 120.200 0.022 0.000 2.383 82 E HA 0.539 4.894 4.350 0.008 0.000 0.264 82 E C 1.040 177.651 176.600 0.017 0.000 1.050 82 E CA 0.305 56.718 56.400 0.022 0.000 0.896 82 E CB 0.926 30.645 29.700 0.031 0.000 0.982 82 E HN 0.708 nan 8.360 nan 0.000 0.424 83 I N -1.387 119.185 120.570 0.003 0.000 3.002 83 I HA 0.317 4.492 4.170 0.008 0.000 0.310 83 I C -0.366 175.713 176.117 -0.063 0.000 1.087 83 I CA -1.231 60.051 61.300 -0.029 0.000 1.017 83 I CB 1.889 39.855 38.000 -0.057 0.000 1.226 83 I HN 0.265 nan 8.210 nan 0.000 0.443 84 D N 2.441 122.786 120.400 -0.092 0.000 3.032 84 D HA 0.133 4.777 4.640 0.008 0.000 0.241 84 D C -0.498 175.655 176.300 -0.244 0.000 1.196 84 D CA -0.115 53.808 54.000 -0.129 0.000 0.927 84 D CB -0.078 40.669 40.800 -0.089 0.000 1.129 84 D HN 0.531 nan 8.370 nan 0.000 0.458 85 C N 1.683 120.803 119.300 -0.299 0.000 2.381 85 C HA 0.608 5.073 4.460 0.008 0.000 0.328 85 C C 0.314 175.032 174.990 -0.453 0.000 1.190 85 C CA -0.496 58.206 59.018 -0.528 0.000 1.369 85 C CB 0.141 27.370 27.740 -0.851 0.000 2.029 85 C HN 0.549 nan 8.230 nan 0.000 0.448 86 S N 3.997 119.506 115.700 -0.320 0.000 2.645 86 S HA 0.508 4.982 4.470 0.008 0.000 0.266 86 S C 1.295 175.890 174.600 -0.008 0.000 1.258 86 S CA 0.390 58.517 58.200 -0.121 0.000 0.990 86 S CB 1.377 64.532 63.200 -0.076 0.000 0.967 86 S HN 1.201 nan 8.310 nan 0.000 0.556 87 G N 0.807 109.697 108.800 0.150 0.000 2.421 87 G HA2 -0.164 3.801 3.960 0.008 0.000 0.216 87 G HA3 -0.164 3.801 3.960 0.008 0.000 0.216 87 G C 1.345 176.346 174.900 0.168 0.000 1.171 87 G CA 0.554 45.801 45.100 0.246 0.000 0.775 87 G HN 0.748 nan 8.290 nan 0.000 0.543 88 K N -0.450 120.012 120.400 0.103 0.000 2.097 88 K HA -0.000 4.325 4.320 0.008 0.000 0.206 88 K C 2.674 179.322 176.600 0.081 0.000 1.049 88 K CA 1.222 57.566 56.287 0.095 0.000 0.933 88 K CB -0.227 32.345 32.500 0.120 0.000 0.717 88 K HN 0.331 nan 8.250 nan 0.000 0.442 89 M N -0.428 119.196 119.600 0.040 0.000 2.086 89 M HA -0.144 4.340 4.480 0.008 0.000 0.261 89 M C 1.904 178.163 176.300 -0.068 0.000 1.067 89 M CA 1.584 56.867 55.300 -0.030 0.000 1.116 89 M CB -0.344 32.166 32.600 -0.151 0.000 1.348 89 M HN -0.001 nan 8.290 nan 0.000 0.407 90 F N 1.278 121.213 119.950 -0.026 0.000 2.120 90 F HA -0.264 4.268 4.527 0.009 0.000 0.300 90 F C 2.090 177.869 175.800 -0.035 0.000 1.095 90 F CA 1.563 59.538 58.000 -0.043 0.000 1.249 90 F CB -0.840 38.129 39.000 -0.052 0.000 0.995 90 F HN 0.196 nan 8.300 nan 0.000 0.480 91 D N -1.015 119.487 120.400 0.169 0.000 2.309 91 D HA -0.096 4.549 4.640 0.008 0.000 0.212 91 D C 2.073 178.389 176.300 0.027 0.000 0.968 91 D CA 1.067 55.114 54.000 0.078 0.000 0.882 91 D CB -0.300 40.530 40.800 0.050 0.000 0.918 91 D HN 0.173 nan 8.370 nan 0.000 0.503 92 S N -0.575 115.131 115.700 0.010 0.000 2.535 92 S HA 0.182 4.656 4.470 0.008 0.000 0.214 92 S C 0.882 175.440 174.600 -0.070 0.000 0.980 92 S CA -0.181 57.990 58.200 -0.049 0.000 0.907 92 S CB 0.869 64.024 63.200 -0.074 0.000 0.790 92 S HN 0.131 nan 8.310 nan 0.000 0.510 93 L N 1.268 122.480 121.223 -0.017 0.000 2.334 93 L HA 0.466 4.810 4.340 0.008 0.000 0.270 93 L C 0.294 177.178 176.870 0.023 0.000 1.018 93 L CA -0.598 54.230 54.840 -0.019 0.000 0.811 93 L CB 1.210 43.269 42.059 0.000 0.000 1.271 93 L HN -0.012 nan 8.230 nan 0.000 0.443 94 D N 0.774 121.182 120.400 0.014 0.000 2.463 94 D HA 0.145 4.790 4.640 0.008 0.000 0.237 94 D C -0.145 176.192 176.300 0.063 0.000 1.013 94 D CA 0.570 54.586 54.000 0.027 0.000 0.910 94 D CB 1.032 41.836 40.800 0.006 0.000 1.080 94 D HN 0.080 nan 8.370 nan 0.000 0.498 95 L N 1.770 123.038 121.223 0.076 0.000 2.349 95 L HA 0.351 4.696 4.340 0.008 0.000 0.278 95 L C -1.539 175.448 176.870 0.194 0.000 0.996 95 L CA -0.548 54.366 54.840 0.124 0.000 0.825 95 L CB 1.756 43.831 42.059 0.027 0.000 1.243 95 L HN -0.222 nan 8.230 nan 0.000 0.412 96 I N 6.891 127.695 120.570 0.389 0.000 2.359 96 I HA 0.375 4.550 4.170 0.008 0.000 0.284 96 I C -0.016 176.138 176.117 0.062 0.000 1.018 96 I CA -0.241 61.131 61.300 0.120 0.000 1.173 96 I CB 1.001 39.030 38.000 0.049 0.000 1.326 96 I HN 0.550 nan 8.210 nan 0.000 0.462 97 I N 4.795 125.347 120.570 -0.029 0.000 2.498 97 I HA 0.748 4.923 4.170 0.008 0.000 0.301 97 I C 0.239 176.283 176.117 -0.123 0.000 0.984 97 I CA -0.558 60.689 61.300 -0.088 0.000 1.204 97 I CB 2.129 40.021 38.000 -0.180 0.000 1.362 97 I HN 0.650 nan 8.210 nan 0.000 0.471 98 A N 3.354 126.089 122.820 -0.142 0.000 2.549 98 A HA 0.945 5.270 4.320 0.008 0.000 0.297 98 A C -0.607 176.840 177.584 -0.228 0.000 1.061 98 A CA -0.366 51.578 52.037 -0.154 0.000 0.690 98 A CB 1.920 20.824 19.000 -0.161 0.000 1.287 98 A HN 0.908 nan 8.150 nan 0.000 0.402 99 G N -0.413 108.260 108.800 -0.212 0.000 2.506 99 G HA2 0.558 4.523 3.960 0.008 0.000 0.292 99 G HA3 0.558 4.523 3.960 0.008 0.000 0.292 99 G C -1.752 172.972 174.900 -0.292 0.000 1.425 99 G CA -0.640 44.233 45.100 -0.379 0.000 0.788 99 G HN 0.476 nan 8.290 nan 0.000 0.490 100 F N 1.077 120.755 119.950 -0.453 0.000 2.424 100 F HA 0.548 5.079 4.527 0.006 0.000 0.356 100 F C 0.417 175.888 175.800 -0.549 0.000 1.110 100 F CA -0.370 57.246 58.000 -0.639 0.000 1.161 100 F CB 1.131 39.272 39.000 -1.431 0.000 1.115 100 F HN 0.245 nan 8.300 nan 0.000 0.507 101 H N 0.868 120.070 119.070 0.220 0.000 2.689 101 H HA 0.175 4.736 4.556 0.008 0.000 0.346 101 H C 0.843 176.356 175.328 0.308 0.000 1.037 101 H CA -0.612 55.595 56.048 0.265 0.000 1.234 101 H CB 1.622 31.509 29.762 0.209 0.000 1.572 101 H HN 0.691 nan 8.280 nan 0.000 0.524 102 E N 3.549 123.998 120.200 0.415 0.000 2.082 102 E HA -0.218 4.137 4.350 0.008 0.000 0.215 102 E C -0.773 175.956 176.600 0.215 0.000 1.048 102 E CA 2.183 58.768 56.400 0.308 0.000 0.869 102 E CB -0.550 29.257 29.700 0.178 0.000 0.773 102 E HN 0.547 nan 8.360 nan 0.000 0.466 103 P HA -0.144 nan 4.420 nan 0.000 0.220 103 P C 1.035 178.404 177.300 0.115 0.000 1.144 103 P CA 1.056 64.216 63.100 0.100 0.000 0.800 103 P CB 0.134 31.872 31.700 0.064 0.000 0.772 104 V N -2.855 117.168 119.914 0.182 0.000 2.690 104 V HA 0.125 4.250 4.120 0.008 0.000 0.240 104 V C 0.655 176.898 176.094 0.248 0.000 1.078 104 V CA 0.739 63.153 62.300 0.190 0.000 1.102 104 V CB -0.237 31.713 31.823 0.213 0.000 0.800 104 V HN -0.058 nan 8.190 nan 0.000 0.479 105 F N 0.998 121.046 119.950 0.164 0.000 2.659 105 F HA 0.759 5.289 4.527 0.006 0.000 0.342 105 F C 0.052 175.974 175.800 0.204 0.000 1.168 105 F CA -1.234 56.862 58.000 0.160 0.000 1.003 105 F CB 0.750 39.876 39.000 0.210 0.000 1.267 105 F HN 0.009 nan 8.300 nan 0.000 0.463 106 A N 6.706 129.578 122.820 0.087 0.000 2.354 106 A HA 0.666 4.991 4.320 0.008 0.000 0.269 106 A C -2.590 175.064 177.584 0.116 0.000 1.109 106 A CA -1.588 50.513 52.037 0.106 0.000 0.800 106 A CB -0.213 18.779 19.000 -0.014 0.000 1.045 106 A HN 0.512 nan 8.150 nan 0.000 0.489 107 P HA 0.062 nan 4.420 nan 0.000 0.264 107 P C -0.178 177.092 177.300 -0.050 0.000 1.193 107 P CA 0.655 63.559 63.100 -0.327 0.000 0.763 107 P CB 0.296 31.575 31.700 -0.701 0.000 0.810 108 H N 1.634 120.684 119.070 -0.034 0.000 3.315 108 H HA 0.196 4.757 4.556 0.008 0.000 0.280 108 H C -0.116 175.202 175.328 -0.016 0.000 1.664 108 H CA -0.687 55.337 56.048 -0.040 0.000 1.531 108 H CB 1.502 31.246 29.762 -0.030 0.000 1.673 108 H HN 0.422 nan 8.280 nan 0.000 0.857 109 D N 1.094 121.401 120.400 -0.155 0.000 2.419 109 D HA -0.105 4.539 4.640 0.008 0.000 0.236 109 D C 1.060 177.410 176.300 0.084 0.000 1.165 109 D CA 0.182 54.158 54.000 -0.039 0.000 0.882 109 D CB 1.064 41.860 40.800 -0.006 0.000 1.201 109 D HN 0.522 nan 8.370 nan 0.000 0.443 110 K N 2.212 122.645 120.400 0.056 0.000 2.059 110 K HA -0.255 4.070 4.320 0.008 0.000 0.212 110 K C 1.852 178.520 176.600 0.113 0.000 1.050 110 K CA 1.802 58.137 56.287 0.081 0.000 0.927 110 K CB -0.354 32.180 32.500 0.057 0.000 0.714 110 K HN 0.516 nan 8.250 nan 0.000 0.447 111 A N 0.267 123.149 122.820 0.104 0.000 1.972 111 A HA -0.135 4.189 4.320 0.008 0.000 0.219 111 A C 2.161 179.832 177.584 0.145 0.000 1.169 111 A CA 2.146 54.248 52.037 0.110 0.000 0.635 111 A CB -0.831 18.223 19.000 0.089 0.000 0.810 111 A HN 0.478 nan 8.150 nan 0.000 0.446 112 T N 0.669 115.338 114.554 0.192 0.000 2.732 112 T HA -0.114 4.241 4.350 0.008 0.000 0.261 112 T C 1.871 176.742 174.700 0.285 0.000 1.040 112 T CA 1.395 63.636 62.100 0.236 0.000 1.145 112 T CB -0.387 68.658 68.868 0.295 0.000 0.866 112 T HN 0.538 nan 8.240 nan 0.000 0.427 113 N N 1.123 119.978 118.700 0.258 0.000 2.069 113 N HA -0.091 4.654 4.740 0.008 0.000 0.191 113 N C 2.083 177.779 175.510 0.310 0.000 1.031 113 N CA 1.490 54.660 53.050 0.200 0.000 0.852 113 N CB -1.029 37.540 38.487 0.137 0.000 1.018 113 N HN 0.330 nan 8.380 nan 0.000 0.423 114 T N 1.388 116.071 114.554 0.215 0.000 2.652 114 T HA -0.194 4.161 4.350 0.008 0.000 0.267 114 T C 1.865 176.645 174.700 0.133 0.000 1.039 114 T CA 1.282 63.478 62.100 0.160 0.000 1.153 114 T CB -0.234 68.706 68.868 0.119 0.000 0.863 114 T HN 0.354 nan 8.240 nan 0.000 0.428 115 Q N 0.225 120.107 119.800 0.137 0.000 2.167 115 Q HA -0.040 4.305 4.340 0.008 0.000 0.202 115 Q C 2.448 178.511 176.000 0.104 0.000 0.970 115 Q CA 1.244 57.109 55.803 0.104 0.000 0.855 115 Q CB -0.205 28.592 28.738 0.099 0.000 0.911 115 Q HN 0.554 nan 8.270 nan 0.000 0.438 116 A N 0.734 123.658 122.820 0.174 0.000 1.929 116 A HA -0.161 4.164 4.320 0.008 0.000 0.216 116 A C 2.009 179.589 177.584 -0.006 0.000 1.176 116 A CA 1.255 53.383 52.037 0.152 0.000 0.628 116 A CB -0.492 18.670 19.000 0.270 0.000 0.816 116 A HN 0.533 nan 8.150 nan 0.000 0.444 117 M N -0.389 119.199 119.600 -0.021 0.000 2.099 117 M HA -0.056 4.428 4.480 0.008 0.000 0.262 117 M C 1.903 178.122 176.300 -0.136 0.000 1.067 117 M CA 1.708 56.874 55.300 -0.224 0.000 1.124 117 M CB -0.272 32.212 32.600 -0.193 0.000 1.353 117 M HN 0.406 nan 8.290 nan 0.000 0.410 118 I N 0.415 120.954 120.570 -0.052 0.000 2.179 118 I HA -0.268 3.907 4.170 0.008 0.000 0.242 118 I C 2.622 178.682 176.117 -0.095 0.000 1.088 118 I CA 1.340 62.608 61.300 -0.053 0.000 1.357 118 I CB -0.789 37.209 38.000 -0.003 0.000 1.051 118 I HN 0.406 nan 8.210 nan 0.000 0.409 119 A N 0.413 123.195 122.820 -0.064 0.000 1.933 119 A HA -0.199 4.126 4.320 0.008 0.000 0.218 119 A C 2.363 179.879 177.584 -0.114 0.000 1.175 119 A CA 2.403 54.395 52.037 -0.076 0.000 0.628 119 A CB -1.015 17.971 19.000 -0.023 0.000 0.814 119 A HN 0.395 nan 8.150 nan 0.000 0.444 120 T N 0.353 114.832 114.554 -0.125 0.000 2.708 120 T HA -0.106 4.249 4.350 0.008 0.000 0.266 120 T C 1.801 176.405 174.700 -0.160 0.000 1.037 120 T CA 1.513 63.527 62.100 -0.143 0.000 1.146 120 T CB -0.424 68.325 68.868 -0.198 0.000 0.865 120 T HN 0.428 nan 8.240 nan 0.000 0.435 121 I N 1.382 121.848 120.570 -0.173 0.000 2.194 121 I HA -0.230 3.945 4.170 0.008 0.000 0.246 121 I C 2.782 178.708 176.117 -0.319 0.000 1.093 121 I CA 1.335 62.532 61.300 -0.172 0.000 1.355 121 I CB -0.379 37.550 38.000 -0.118 0.000 1.046 121 I HN 0.204 nan 8.210 nan 0.000 0.413 122 A N 0.261 122.800 122.820 -0.469 0.000 2.119 122 A HA -0.127 4.198 4.320 0.008 0.000 0.217 122 A C 2.380 179.755 177.584 -0.348 0.000 1.153 122 A CA 1.332 52.895 52.037 -0.789 0.000 0.692 122 A CB -0.617 18.052 19.000 -0.552 0.000 0.799 122 A HN 0.534 nan 8.150 nan 0.000 0.458 123 S N -1.355 114.218 115.700 -0.212 0.000 2.442 123 S HA 0.182 4.657 4.470 0.008 0.000 0.236 123 S C 1.745 176.275 174.600 -0.116 0.000 1.007 123 S CA 1.411 59.534 58.200 -0.129 0.000 0.965 123 S CB -0.680 62.459 63.200 -0.101 0.000 0.773 123 S HN 1.868 nan 8.310 nan 0.000 0.504 124 G N 1.819 110.548 108.800 -0.118 0.000 2.205 124 G HA2 -0.287 3.677 3.960 0.008 0.000 0.261 124 G HA3 -0.287 3.677 3.960 0.008 0.000 0.261 124 G C 0.618 175.412 174.900 -0.175 0.000 0.980 124 G CA 0.345 45.385 45.100 -0.100 0.000 0.632 124 G HN 0.566 nan 8.290 nan 0.000 0.533 125 N N 0.016 118.607 118.700 -0.183 0.000 2.322 125 N HA 0.271 5.016 4.740 0.008 0.000 0.194 125 N C 0.066 175.464 175.510 -0.188 0.000 1.126 125 N CA 0.772 53.683 53.050 -0.233 0.000 0.845 125 N CB 1.071 39.477 38.487 -0.135 0.000 0.976 125 N HN 0.384 nan 8.380 nan 0.000 0.475 126 V N -0.191 119.591 119.914 -0.219 0.000 2.789 126 V HA 0.198 4.322 4.120 0.008 0.000 0.311 126 V C 0.194 176.150 176.094 -0.229 0.000 1.073 126 V CA -0.619 61.554 62.300 -0.211 0.000 0.921 126 V CB 2.307 34.062 31.823 -0.114 0.000 1.009 126 V HN 0.132 nan 8.190 nan 0.000 0.426 127 H N 3.392 122.488 119.070 0.043 0.000 2.553 127 H HA 0.486 5.048 4.556 0.009 0.000 0.276 127 H C -0.043 175.382 175.328 0.162 0.000 0.979 127 H CA 0.527 56.658 56.048 0.139 0.000 1.268 127 H CB 0.627 30.480 29.762 0.152 0.000 1.450 127 H HN 0.390 nan 8.280 nan 0.000 0.527 128 I N 1.341 122.001 120.570 0.150 0.000 2.644 128 I HA 0.161 4.336 4.170 0.008 0.000 0.291 128 I C -1.257 174.831 176.117 -0.048 0.000 1.180 128 I CA -0.885 60.446 61.300 0.051 0.000 1.040 128 I CB 3.150 41.170 38.000 0.032 0.000 1.255 128 I HN -0.022 nan 8.210 nan 0.000 0.422 129 I N 4.449 124.970 120.570 -0.081 0.000 2.304 129 I HA 0.210 4.385 4.170 0.008 0.000 0.291 129 I C 0.695 176.699 176.117 -0.189 0.000 1.018 129 I CA -0.173 61.025 61.300 -0.170 0.000 1.260 129 I CB 1.185 39.078 38.000 -0.178 0.000 1.390 129 I HN 0.585 nan 8.210 nan 0.000 0.475 130 S N 4.935 120.463 115.700 -0.287 0.000 2.592 130 S HA 0.183 4.658 4.470 0.008 0.000 0.271 130 S C 0.391 174.641 174.600 -0.583 0.000 1.326 130 S CA -0.454 57.536 58.200 -0.351 0.000 1.024 130 S CB -0.021 62.944 63.200 -0.392 0.000 0.921 130 S HN 0.814 nan 8.310 nan 0.000 0.527 131 H N -1.416 117.706 119.070 0.088 0.000 2.041 131 H HA -0.083 4.478 4.556 0.008 0.000 0.325 131 H C -1.986 173.359 175.328 0.028 0.000 0.902 131 H CA 0.436 56.524 56.048 0.066 0.000 1.073 131 H CB -2.096 27.729 29.762 0.105 0.000 1.583 131 H HN 0.519 nan 8.280 nan 0.000 0.331 132 P HA -0.039 nan 4.420 nan 0.000 0.230 132 P C 1.594 178.961 177.300 0.111 0.000 1.158 132 P CA 1.503 64.629 63.100 0.044 0.000 0.769 132 P CB -0.060 31.634 31.700 -0.010 0.000 0.807 133 G N -0.052 108.819 108.800 0.119 0.000 3.026 133 G HA2 -0.101 3.864 3.960 0.008 0.000 0.208 133 G HA3 -0.101 3.864 3.960 0.008 0.000 0.208 133 G C 0.629 175.607 174.900 0.130 0.000 1.169 133 G CA -0.176 44.989 45.100 0.109 0.000 0.788 133 G HN 0.235 nan 8.290 nan 0.000 0.533 134 N N 1.315 120.124 118.700 0.181 0.000 2.438 134 N HA 0.140 4.884 4.740 0.008 0.000 0.267 134 N C -1.319 174.296 175.510 0.175 0.000 1.222 134 N CA -1.963 51.196 53.050 0.182 0.000 0.930 134 N CB 1.661 40.294 38.487 0.245 0.000 1.083 134 N HN -0.096 nan 8.380 nan 0.000 0.476 135 P HA -0.155 nan 4.420 nan 0.000 0.218 135 P C 1.032 178.361 177.300 0.048 0.000 1.148 135 P CA 1.177 64.320 63.100 0.072 0.000 0.822 135 P CB 0.257 31.982 31.700 0.041 0.000 0.784 136 K N -1.326 119.101 120.400 0.044 0.000 2.152 136 K HA -0.141 4.184 4.320 0.008 0.000 0.206 136 K C -0.084 176.380 176.600 -0.227 0.000 1.048 136 K CA 1.086 57.319 56.287 -0.090 0.000 0.933 136 K CB -0.151 32.300 32.500 -0.081 0.000 0.721 136 K HN 0.164 nan 8.250 nan 0.000 0.447 137 Y N 1.340 121.663 120.300 0.038 0.000 2.712 137 Y HA 0.205 4.759 4.550 0.008 0.000 0.328 137 Y C -0.562 175.373 175.900 0.059 0.000 0.995 137 Y CA -0.917 57.196 58.100 0.022 0.000 1.283 137 Y CB 0.966 39.453 38.460 0.045 0.000 1.092 137 Y HN 0.016 nan 8.280 nan 0.000 0.519 138 E N 4.708 124.981 120.200 0.122 0.000 2.384 138 E HA 0.413 4.767 4.350 0.008 0.000 0.266 138 E C -0.630 176.051 176.600 0.134 0.000 1.012 138 E CA -0.087 56.376 56.400 0.105 0.000 0.901 138 E CB 0.598 30.328 29.700 0.050 0.000 0.967 138 E HN 0.692 nan 8.360 nan 0.000 0.435 139 I N 0.146 120.792 120.570 0.127 0.000 3.102 139 I HA 0.360 4.535 4.170 0.008 0.000 0.310 139 I C -0.803 175.369 176.117 0.091 0.000 1.246 139 I CA -1.268 60.108 61.300 0.128 0.000 0.979 139 I CB 1.856 39.950 38.000 0.157 0.000 1.267 139 I HN 0.268 nan 8.210 nan 0.000 0.451 140 D N 3.049 123.498 120.400 0.082 0.000 2.383 140 D HA 0.201 4.845 4.640 0.008 0.000 0.245 140 D C 0.947 177.283 176.300 0.060 0.000 1.263 140 D CA 0.013 54.052 54.000 0.064 0.000 0.936 140 D CB 1.342 42.177 40.800 0.059 0.000 1.053 140 D HN 0.463 nan 8.370 nan 0.000 0.507 141 V N 5.083 125.032 119.914 0.057 0.000 2.233 141 V HA -0.254 3.871 4.120 0.008 0.000 0.247 141 V C 2.599 178.720 176.094 0.046 0.000 1.050 141 V CA 1.866 64.198 62.300 0.053 0.000 1.010 141 V CB -0.502 31.351 31.823 0.051 0.000 0.637 141 V HN 0.596 nan 8.190 nan 0.000 0.444 142 K N 0.124 120.549 120.400 0.042 0.000 2.074 142 K HA -0.244 4.081 4.320 0.008 0.000 0.209 142 K C 2.166 178.789 176.600 0.038 0.000 1.048 142 K CA 1.810 58.120 56.287 0.037 0.000 0.926 142 K CB -0.370 32.148 32.500 0.031 0.000 0.713 142 K HN 0.441 nan 8.250 nan 0.000 0.444 143 A N 0.552 123.397 122.820 0.041 0.000 1.902 143 A HA -0.107 4.218 4.320 0.008 0.000 0.217 143 A C 2.246 179.858 177.584 0.046 0.000 1.181 143 A CA 1.613 53.676 52.037 0.043 0.000 0.623 143 A CB -0.572 18.456 19.000 0.046 0.000 0.818 143 A HN 0.189 nan 8.150 nan 0.000 0.443 144 V N -0.195 119.746 119.914 0.044 0.000 2.295 144 V HA -0.239 3.886 4.120 0.008 0.000 0.246 144 V C 3.072 179.191 176.094 0.041 0.000 1.049 144 V CA 1.938 64.260 62.300 0.037 0.000 1.024 144 V CB -1.199 30.642 31.823 0.030 0.000 0.648 144 V HN 0.620 nan 8.190 nan 0.000 0.447 145 A N -0.533 122.312 122.820 0.043 0.000 1.883 145 A HA -0.264 4.061 4.320 0.008 0.000 0.217 145 A C 2.175 179.789 177.584 0.050 0.000 1.186 145 A CA 1.998 54.064 52.037 0.047 0.000 0.624 145 A CB -0.518 18.511 19.000 0.047 0.000 0.822 145 A HN 0.621 nan 8.150 nan 0.000 0.444 146 E N -0.412 119.815 120.200 0.045 0.000 2.058 146 E HA -0.153 4.202 4.350 0.008 0.000 0.194 146 E C 2.352 178.992 176.600 0.066 0.000 0.997 146 E CA 1.006 57.431 56.400 0.042 0.000 0.801 146 E CB -0.296 29.425 29.700 0.034 0.000 0.746 146 E HN 0.623 nan 8.360 nan 0.000 0.450 147 A N 1.426 124.300 122.820 0.088 0.000 1.902 147 A HA -0.124 4.201 4.320 0.008 0.000 0.217 147 A C 2.383 180.086 177.584 0.199 0.000 1.181 147 A CA 1.704 53.837 52.037 0.160 0.000 0.623 147 A CB -0.590 18.479 19.000 0.114 0.000 0.818 147 A HN 0.300 nan 8.150 nan 0.000 0.443 148 A N -0.203 122.689 122.820 0.121 0.000 1.933 148 A HA 0.169 4.494 4.320 0.008 0.000 0.218 148 A C 2.479 180.146 177.584 0.138 0.000 1.175 148 A CA 2.036 54.149 52.037 0.127 0.000 0.628 148 A CB -0.917 18.135 19.000 0.087 0.000 0.814 148 A HN 1.019 nan 8.150 nan 0.000 0.444 149 A N -0.195 122.678 122.820 0.088 0.000 1.898 149 A HA -0.136 4.189 4.320 0.008 0.000 0.216 149 A C 2.144 179.750 177.584 0.036 0.000 1.181 149 A CA 1.905 53.970 52.037 0.047 0.000 0.620 149 A CB -0.423 18.579 19.000 0.003 0.000 0.819 149 A HN 0.552 nan 8.150 nan 0.000 0.442 150 K N -1.068 119.342 120.400 0.017 0.000 2.057 150 K HA -0.160 4.165 4.320 0.008 0.000 0.206 150 K C 1.339 177.833 176.600 -0.175 0.000 1.050 150 K CA 1.431 57.659 56.287 -0.098 0.000 0.935 150 K CB -0.259 32.147 32.500 -0.158 0.000 0.715 150 K HN 0.662 nan 8.250 nan 0.000 0.439 151 H N 0.517 119.619 119.070 0.054 0.000 2.526 151 H HA 0.097 4.654 4.556 0.002 0.000 0.274 151 H C -0.078 175.319 175.328 0.115 0.000 0.999 151 H CA 0.311 56.395 56.048 0.061 0.000 1.157 151 H CB 0.438 30.220 29.762 0.034 0.000 1.407 151 H HN 0.329 nan 8.280 nan 0.000 0.568 152 Q N 0.120 120.060 119.800 0.233 0.000 2.468 152 Q HA -0.138 4.207 4.340 0.008 0.000 0.289 152 Q C -0.773 175.513 176.000 0.476 0.000 1.299 152 Q CA 0.163 56.185 55.803 0.364 0.000 0.838 152 Q CB -1.378 27.569 28.738 0.349 0.000 1.195 152 Q HN 0.124 nan 8.270 nan 0.000 0.456 153 V N 0.069 120.192 119.914 0.349 0.000 2.483 153 V HA 0.717 4.842 4.120 0.008 0.000 0.295 153 V C 0.529 176.772 176.094 0.248 0.000 1.035 153 V CA -0.104 62.382 62.300 0.309 0.000 0.896 153 V CB 1.738 33.661 31.823 0.166 0.000 0.986 153 V HN 0.370 nan 8.190 nan 0.000 0.447 154 A N 5.234 128.160 122.820 0.177 0.000 2.316 154 A HA 0.751 5.075 4.320 0.008 0.000 0.284 154 A C -0.483 177.121 177.584 0.034 0.000 1.115 154 A CA -0.447 51.637 52.037 0.077 0.000 0.812 154 A CB 0.329 19.277 19.000 -0.087 0.000 1.064 154 A HN 0.799 nan 8.150 nan 0.000 0.489 155 L N 1.636 122.868 121.223 0.016 0.000 2.295 155 L HA 0.343 4.687 4.340 0.008 0.000 0.285 155 L C 0.614 177.451 176.870 -0.055 0.000 1.035 155 L CA -0.369 54.459 54.840 -0.020 0.000 0.806 155 L CB 1.394 43.448 42.059 -0.008 0.000 1.214 155 L HN 0.887 nan 8.230 nan 0.000 0.426 156 E N 3.391 123.559 120.200 -0.054 0.000 2.360 156 E HA 0.166 4.521 4.350 0.008 0.000 0.269 156 E C -0.882 175.686 176.600 -0.053 0.000 1.022 156 E CA -0.527 55.844 56.400 -0.049 0.000 0.887 156 E CB 0.879 30.584 29.700 0.008 0.000 0.990 156 E HN 0.317 nan 8.360 nan 0.000 0.426 157 I N 4.884 125.393 120.570 -0.101 0.000 2.328 157 I HA 0.144 4.318 4.170 0.008 0.000 0.287 157 I C -0.082 176.013 176.117 -0.036 0.000 1.012 157 I CA -0.571 60.676 61.300 -0.089 0.000 1.195 157 I CB 0.773 38.666 38.000 -0.178 0.000 1.350 157 I HN 0.485 nan 8.210 nan 0.000 0.464 158 N N 5.122 123.849 118.700 0.045 0.000 2.425 158 N HA 0.129 4.874 4.740 0.008 0.000 0.268 158 N C 0.549 176.121 175.510 0.104 0.000 0.991 158 N CA -0.034 53.077 53.050 0.102 0.000 0.931 158 N CB 1.202 39.797 38.487 0.180 0.000 1.130 158 N HN 0.456 nan 8.380 nan 0.000 0.493 159 N N 1.610 120.394 118.700 0.140 0.000 2.106 159 N HA -0.142 4.603 4.740 0.008 0.000 0.188 159 N C 1.545 177.116 175.510 0.103 0.000 1.029 159 N CA 1.253 54.389 53.050 0.143 0.000 0.848 159 N CB -0.001 38.611 38.487 0.208 0.000 1.007 159 N HN 0.548 nan 8.380 nan 0.000 0.423 160 S N -0.472 115.288 115.700 0.099 0.000 2.428 160 S HA -0.107 4.368 4.470 0.008 0.000 0.240 160 S C 0.757 175.397 174.600 0.066 0.000 1.036 160 S CA 0.816 59.067 58.200 0.086 0.000 1.009 160 S CB -0.436 62.824 63.200 0.101 0.000 0.803 160 S HN 0.369 nan 8.310 nan 0.000 0.486 173 C N 1.013 120.337 119.300 0.041 0.000 2.435 173 C HA 0.041 4.506 4.460 0.008 0.000 0.279 173 C C 2.510 177.511 174.990 0.018 0.000 1.321 173 C CA 0.715 59.749 59.018 0.027 0.000 1.752 173 C CB -0.679 27.074 27.740 0.023 0.000 1.959 173 C HN 0.414 nan 8.230 nan 0.000 0.500 174 R N 0.903 121.419 120.500 0.026 0.000 2.075 174 R HA -0.150 4.195 4.340 0.008 0.000 0.232 174 R C 2.188 178.511 176.300 0.039 0.000 1.126 174 R CA 1.432 57.551 56.100 0.031 0.000 0.963 174 R CB -0.412 29.907 30.300 0.033 0.000 0.858 174 R HN 0.648 nan 8.270 nan 0.000 0.435 175 E N 0.845 121.068 120.200 0.039 0.000 2.077 175 E HA -0.168 4.187 4.350 0.008 0.000 0.193 175 E C 1.914 178.541 176.600 0.046 0.000 0.989 175 E CA 1.232 57.657 56.400 0.042 0.000 0.800 175 E CB 0.155 29.880 29.700 0.041 0.000 0.746 175 E HN 0.100 nan 8.360 nan 0.000 0.452 176 V N 1.109 121.047 119.914 0.040 0.000 2.295 176 V HA -0.274 3.851 4.120 0.008 0.000 0.246 176 V C 2.422 178.541 176.094 0.042 0.000 1.049 176 V CA 1.901 64.223 62.300 0.036 0.000 1.024 176 V CB -0.684 31.152 31.823 0.022 0.000 0.648 176 V HN 0.463 nan 8.190 nan 0.000 0.447 177 A N -0.239 122.599 122.820 0.031 0.000 1.873 177 A HA -0.059 4.266 4.320 0.008 0.000 0.215 177 A C 2.401 180.099 177.584 0.190 0.000 1.186 177 A CA 1.953 54.019 52.037 0.049 0.000 0.616 177 A CB -0.781 18.208 19.000 -0.018 0.000 0.823 177 A HN 0.560 nan 8.150 nan 0.000 0.442 178 A N -0.140 122.757 122.820 0.128 0.000 1.930 178 A HA 0.195 4.519 4.320 0.008 0.000 0.217 178 A C 2.487 180.129 177.584 0.097 0.000 1.175 178 A CA 1.966 54.073 52.037 0.117 0.000 0.627 178 A CB -0.977 18.065 19.000 0.071 0.000 0.815 178 A HN 1.021 nan 8.150 nan 0.000 0.443 179 A N -0.476 122.393 122.820 0.082 0.000 1.883 179 A HA -0.050 4.275 4.320 0.008 0.000 0.217 179 A C 2.207 179.839 177.584 0.080 0.000 1.186 179 A CA 1.904 53.979 52.037 0.065 0.000 0.624 179 A CB -0.969 18.064 19.000 0.054 0.000 0.822 179 A HN 0.419 nan 8.150 nan 0.000 0.444 180 V N 0.174 120.166 119.914 0.131 0.000 2.515 180 V HA -0.235 3.890 4.120 0.008 0.000 0.250 180 V C 2.609 178.799 176.094 0.161 0.000 1.058 180 V CA 2.082 64.483 62.300 0.168 0.000 1.064 180 V CB -0.872 31.090 31.823 0.232 0.000 0.675 180 V HN 0.673 nan 8.190 nan 0.000 0.461 181 R N 0.346 120.957 120.500 0.187 0.000 2.096 181 R HA -0.218 4.126 4.340 0.008 0.000 0.240 181 R C 1.890 178.118 176.300 -0.119 0.000 1.139 181 R CA 2.342 58.374 56.100 -0.114 0.000 0.952 181 R CB -0.290 29.959 30.300 -0.085 0.000 0.854 181 R HN 0.509 nan 8.270 nan 0.000 0.436 182 D N -0.226 120.149 120.400 -0.041 0.000 2.213 182 D HA -0.007 4.638 4.640 0.008 0.000 0.205 182 D C 1.630 177.905 176.300 -0.042 0.000 0.961 182 D CA 1.184 55.157 54.000 -0.045 0.000 0.853 182 D CB -0.113 40.676 40.800 -0.019 0.000 0.967 182 D HN 0.373 nan 8.370 nan 0.000 0.496 183 A N 0.140 122.947 122.820 -0.022 0.000 2.066 183 A HA 0.273 4.598 4.320 0.008 0.000 0.218 183 A C 1.904 179.458 177.584 -0.050 0.000 1.157 183 A CA 1.682 53.707 52.037 -0.020 0.000 0.670 183 A CB -0.349 18.655 19.000 0.007 0.000 0.804 183 A HN 0.300 nan 8.150 nan 0.000 0.453 184 G N -2.523 106.228 108.800 -0.081 0.000 2.157 184 G HA2 -0.005 3.960 3.960 0.008 0.000 0.239 184 G HA3 -0.005 3.960 3.960 0.008 0.000 0.239 184 G C 0.751 175.545 174.900 -0.177 0.000 0.982 184 G CA 0.381 45.397 45.100 -0.140 0.000 0.650 184 G HN 1.322 nan 8.290 nan 0.000 0.527 185 G N -1.179 107.563 108.800 -0.097 0.000 2.563 185 G HA2 0.461 4.426 3.960 0.008 0.000 0.283 185 G HA3 0.461 4.426 3.960 0.008 0.000 0.283 185 G C -0.064 174.759 174.900 -0.128 0.000 1.309 185 G CA -0.678 44.364 45.100 -0.097 0.000 1.022 185 G HN 0.318 nan 8.290 nan 0.000 0.501 186 W N -0.610 120.699 121.300 0.014 0.000 2.376 186 W HA 0.463 5.127 4.660 0.006 0.000 0.322 186 W C 0.287 176.771 176.519 -0.060 0.000 1.160 186 W CA -0.766 56.550 57.345 -0.049 0.000 1.218 186 W CB 1.666 30.961 29.460 -0.276 0.000 1.205 186 W HN 0.346 nan 8.180 nan 0.000 0.559 187 V N 0.861 120.893 119.914 0.197 0.000 2.547 187 V HA 0.921 5.046 4.120 0.008 0.000 0.299 187 V C -0.271 175.743 176.094 -0.133 0.000 1.040 187 V CA -1.214 61.031 62.300 -0.091 0.000 0.913 187 V CB 0.948 32.483 31.823 -0.480 0.000 0.992 187 V HN 0.639 nan 8.190 nan 0.000 0.449 188 A N 5.382 128.096 122.820 -0.177 0.000 2.330 188 A HA 0.868 5.193 4.320 0.008 0.000 0.327 188 A C -0.585 176.842 177.584 -0.262 0.000 1.155 188 A CA -0.849 51.059 52.037 -0.215 0.000 0.803 188 A CB 1.143 20.048 19.000 -0.159 0.000 1.208 188 A HN 0.991 nan 8.150 nan 0.000 0.477 189 L N 1.943 122.936 121.223 -0.383 0.000 2.309 189 L HA 0.710 5.055 4.340 0.008 0.000 0.282 189 L C 0.572 177.276 176.870 -0.277 0.000 1.036 189 L CA -0.436 54.071 54.840 -0.554 0.000 0.806 189 L CB 1.836 43.136 42.059 -1.266 0.000 1.220 189 L HN 0.822 nan 8.230 nan 0.000 0.429 190 G N -0.179 108.620 108.800 -0.002 0.000 2.719 190 G HA2 0.363 4.328 3.960 0.008 0.000 0.298 190 G HA3 0.363 4.328 3.960 0.008 0.000 0.298 190 G C 0.367 175.456 174.900 0.315 0.000 1.433 190 G CA -0.117 45.136 45.100 0.255 0.000 1.034 190 G HN 0.646 nan 8.290 nan 0.000 0.517 191 S N 1.364 117.260 115.700 0.327 0.000 2.461 191 S HA -0.017 4.457 4.470 0.008 0.000 0.228 191 S C 1.082 175.716 174.600 0.055 0.000 1.005 191 S CA 1.074 59.373 58.200 0.165 0.000 0.942 191 S CB -0.058 63.163 63.200 0.035 0.000 0.776 191 S HN 0.851 nan 8.310 nan 0.000 0.514 192 D N 1.216 121.546 120.400 -0.118 0.000 2.708 192 D HA -0.151 4.494 4.640 0.008 0.000 0.236 192 D C -0.801 175.625 176.300 0.210 0.000 1.146 192 D CA 0.551 54.390 54.000 -0.269 0.000 0.662 192 D CB -1.932 38.684 40.800 -0.307 0.000 1.059 192 D HN 0.449 nan 8.370 nan 0.000 0.428 193 S N -0.367 115.444 115.700 0.186 0.000 2.552 193 S HA 0.020 4.495 4.470 0.008 0.000 0.289 193 S C 0.959 175.794 174.600 0.390 0.000 1.304 193 S CA -0.095 58.280 58.200 0.292 0.000 1.063 193 S CB 0.606 63.971 63.200 0.275 0.000 0.848 193 S HN 0.355 nan 8.310 nan 0.000 0.499 194 H N 0.281 119.518 119.070 0.278 0.000 2.705 194 H HA 0.219 4.779 4.556 0.008 0.000 0.269 194 H C 1.022 176.546 175.328 0.326 0.000 0.998 194 H CA 0.482 56.699 56.048 0.283 0.000 1.193 194 H CB 0.518 30.410 29.762 0.217 0.000 1.485 194 H HN 0.651 nan 8.280 nan 0.000 0.521 195 T N -3.585 111.184 114.554 0.359 0.000 2.906 195 T HA 0.623 4.977 4.350 0.008 0.000 0.295 195 T C 1.207 175.854 174.700 -0.089 0.000 1.075 195 T CA -0.440 61.751 62.100 0.151 0.000 1.005 195 T CB 1.985 71.010 68.868 0.262 0.000 1.136 195 T HN 0.007 nan 8.240 nan 0.000 0.498 196 A N 0.319 122.758 122.820 -0.636 0.000 2.168 196 A HA 0.219 4.544 4.320 0.008 0.000 0.215 196 A C 1.476 178.766 177.584 -0.489 0.000 1.152 196 A CA 0.486 52.012 52.037 -0.852 0.000 0.716 196 A CB -1.163 17.080 19.000 -1.261 0.000 0.794 196 A HN 0.774 nan 8.150 nan 0.000 0.465 197 F N 0.780 120.659 119.950 -0.118 0.000 2.293 197 F HA -0.096 4.436 4.527 0.008 0.000 0.300 197 F C 2.478 178.249 175.800 -0.047 0.000 1.086 197 F CA 1.597 59.552 58.000 -0.076 0.000 1.375 197 F CB -0.683 38.280 39.000 -0.061 0.000 1.045 197 F HN 0.301 nan 8.300 nan 0.000 0.516 198 T N -2.772 111.850 114.554 0.112 0.000 3.122 198 T HA 0.155 4.510 4.350 0.008 0.000 0.250 198 T C 0.667 175.360 174.700 -0.011 0.000 1.067 198 T CA -0.343 61.792 62.100 0.059 0.000 0.966 198 T CB -0.544 68.376 68.868 0.087 0.000 1.002 198 T HN 0.158 nan 8.240 nan 0.000 0.542 199 M N 2.082 121.673 119.600 -0.014 0.000 2.248 199 M HA 0.329 4.814 4.480 0.008 0.000 0.343 199 M C 1.406 177.602 176.300 -0.173 0.000 1.243 199 M CA 1.810 57.084 55.300 -0.045 0.000 1.025 199 M CB -0.206 32.380 32.600 -0.024 0.000 1.759 199 M HN 0.567 nan 8.290 nan 0.000 0.452 200 G N 3.292 111.905 108.800 -0.312 0.000 2.168 200 G HA2 -0.267 3.698 3.960 0.008 0.000 0.263 200 G HA3 -0.267 3.698 3.960 0.008 0.000 0.263 200 G C -0.203 174.117 174.900 -0.967 0.000 0.977 200 G CA 0.502 45.234 45.100 -0.614 0.000 0.659 200 G HN 0.791 nan 8.290 nan 0.000 0.533 201 E N -0.121 119.675 120.200 -0.674 0.000 2.001 201 E HA 0.475 4.830 4.350 0.008 0.000 0.279 201 E C -0.029 176.384 176.600 -0.312 0.000 1.045 201 E CA -0.600 55.560 56.400 -0.399 0.000 0.833 201 E CB 0.094 29.708 29.700 -0.142 0.000 1.077 201 E HN 0.258 nan 8.360 nan 0.000 0.397 202 F N 1.240 121.226 119.950 0.060 0.000 2.683 202 F HA 0.193 4.725 4.527 0.009 0.000 0.306 202 F C 1.393 177.220 175.800 0.045 0.000 1.102 202 F CA -0.470 57.554 58.000 0.040 0.000 1.244 202 F CB 0.094 39.113 39.000 0.031 0.000 1.029 202 F HN 0.377 nan 8.300 nan 0.000 0.545 203 E N 1.089 121.400 120.200 0.185 0.000 2.065 203 E HA -0.259 4.096 4.350 0.008 0.000 0.201 203 E C 1.685 178.353 176.600 0.115 0.000 1.016 203 E CA 2.178 58.659 56.400 0.136 0.000 0.818 203 E CB -0.192 29.560 29.700 0.087 0.000 0.749 203 E HN 0.527 nan 8.360 nan 0.000 0.453 204 E N 0.306 120.568 120.200 0.103 0.000 2.072 204 E HA -0.158 4.196 4.350 0.008 0.000 0.191 204 E C 2.419 179.059 176.600 0.067 0.000 0.985 204 E CA 1.107 57.553 56.400 0.077 0.000 0.801 204 E CB -0.318 29.424 29.700 0.069 0.000 0.750 204 E HN 0.316 nan 8.360 nan 0.000 0.452 205 C N 1.500 120.849 119.300 0.082 0.000 2.398 205 C HA -0.142 4.322 4.460 0.008 0.000 0.276 205 C C 2.747 177.733 174.990 -0.006 0.000 1.222 205 C CA 0.561 59.589 59.018 0.017 0.000 1.746 205 C CB -1.129 26.599 27.740 -0.020 0.000 2.039 205 C HN 0.390 nan 8.230 nan 0.000 0.470 206 L N 0.317 121.567 121.223 0.045 0.000 2.079 206 L HA -0.216 4.129 4.340 0.008 0.000 0.210 206 L C 2.586 179.489 176.870 0.055 0.000 1.081 206 L CA 1.624 56.498 54.840 0.058 0.000 0.752 206 L CB -0.606 41.538 42.059 0.142 0.000 0.896 206 L HN 0.418 nan 8.230 nan 0.000 0.433 207 K N 0.256 120.690 120.400 0.056 0.000 2.025 207 K HA -0.121 4.203 4.320 0.008 0.000 0.207 207 K C 2.011 178.634 176.600 0.038 0.000 1.049 207 K CA 1.220 57.537 56.287 0.050 0.000 0.933 207 K CB -0.156 32.373 32.500 0.049 0.000 0.714 207 K HN 0.129 nan 8.250 nan 0.000 0.438 208 I N 1.079 121.664 120.570 0.024 0.000 2.151 208 I HA -0.353 3.822 4.170 0.008 0.000 0.243 208 I C 2.021 178.148 176.117 0.017 0.000 1.080 208 I CA 1.422 62.731 61.300 0.015 0.000 1.339 208 I CB -0.260 37.738 38.000 -0.004 0.000 1.039 208 I HN 0.148 nan 8.210 nan 0.000 0.409 209 L N -0.049 121.172 121.223 -0.004 0.000 2.083 209 L HA -0.239 4.106 4.340 0.008 0.000 0.209 209 L C 2.215 179.142 176.870 0.094 0.000 1.083 209 L CA 1.563 56.416 54.840 0.023 0.000 0.752 209 L CB -0.704 41.329 42.059 -0.043 0.000 0.899 209 L HN 0.325 nan 8.230 nan 0.000 0.433 210 D N 0.397 120.842 120.400 0.076 0.000 2.117 210 D HA -0.165 4.480 4.640 0.008 0.000 0.198 210 D C 2.146 178.487 176.300 0.069 0.000 0.982 210 D CA 1.235 55.283 54.000 0.080 0.000 0.828 210 D CB 0.118 40.960 40.800 0.070 0.000 0.967 210 D HN 0.197 nan 8.370 nan 0.000 0.464 211 A N -0.084 122.771 122.820 0.058 0.000 2.131 211 A HA -0.074 4.251 4.320 0.008 0.000 0.220 211 A C 2.043 179.661 177.584 0.056 0.000 1.158 211 A CA 1.842 53.909 52.037 0.050 0.000 0.665 211 A CB -0.579 18.446 19.000 0.042 0.000 0.795 211 A HN 0.464 nan 8.150 nan 0.000 0.460 212 V N -4.629 115.330 119.914 0.076 0.000 3.477 212 V HA 0.194 4.319 4.120 0.008 0.000 0.297 212 V C -0.317 175.829 176.094 0.087 0.000 1.433 212 V CA 0.184 62.535 62.300 0.084 0.000 1.052 212 V CB -0.603 31.288 31.823 0.113 0.000 0.895 212 V HN 0.481 nan 8.190 nan 0.000 0.438 213 D N 0.450 120.903 120.400 0.088 0.000 2.697 213 D HA -0.256 4.389 4.640 0.008 0.000 0.238 213 D C -0.207 176.144 176.300 0.086 0.000 1.152 213 D CA 0.762 54.807 54.000 0.074 0.000 0.666 213 D CB -1.277 39.542 40.800 0.032 0.000 1.037 213 D HN 0.604 nan 8.370 nan 0.000 0.423 214 F N 1.249 121.201 119.950 0.003 0.000 2.529 214 F HA 0.231 4.762 4.527 0.007 0.000 0.365 214 F C -1.584 174.216 175.800 0.000 0.000 1.102 214 F CA -1.513 56.484 58.000 -0.006 0.000 1.271 214 F CB 0.618 39.611 39.000 -0.013 0.000 1.120 214 F HN -0.159 nan 8.300 nan 0.000 0.579 215 P HA 0.148 nan 4.420 nan 0.000 0.271 215 P C -2.319 175.019 177.300 0.062 0.000 1.233 215 P CA -1.146 61.830 63.100 -0.208 0.000 0.764 215 P CB 0.620 32.092 31.700 -0.379 0.000 0.825 216 P HA -0.191 nan 4.420 nan 0.000 0.218 216 P C 1.313 178.728 177.300 0.192 0.000 1.148 216 P CA 1.349 64.576 63.100 0.211 0.000 0.822 216 P CB -0.141 31.657 31.700 0.163 0.000 0.784 217 E N 0.349 120.610 120.200 0.100 0.000 2.331 217 E HA -0.185 4.170 4.350 0.008 0.000 0.199 217 E C 1.108 177.778 176.600 0.116 0.000 1.008 217 E CA 1.167 57.620 56.400 0.088 0.000 0.843 217 E CB -0.828 28.876 29.700 0.006 0.000 0.761 217 E HN 0.357 nan 8.360 nan 0.000 0.507 218 R N 0.297 120.881 120.500 0.138 0.000 2.507 218 R HA 0.394 4.739 4.340 0.008 0.000 0.298 218 R C 0.090 176.699 176.300 0.515 0.000 0.999 218 R CA -0.190 56.025 56.100 0.192 0.000 1.082 218 R CB 0.384 30.643 30.300 -0.069 0.000 1.246 218 R HN 0.073 nan 8.270 nan 0.000 0.553 219 I N 1.420 122.228 120.570 0.397 0.000 2.297 219 I HA 0.044 4.219 4.170 0.008 0.000 0.291 219 I C 1.293 177.492 176.117 0.137 0.000 1.033 219 I CA -0.218 61.184 61.300 0.171 0.000 1.253 219 I CB 1.325 39.335 38.000 0.016 0.000 1.396 219 I HN 0.111 nan 8.210 nan 0.000 0.476 220 L N 5.262 126.484 121.223 -0.002 0.000 2.081 220 L HA -0.232 4.113 4.340 0.008 0.000 0.212 220 L C 1.567 178.376 176.870 -0.101 0.000 1.080 220 L CA 1.587 56.307 54.840 -0.200 0.000 0.754 220 L CB -0.476 41.315 42.059 -0.447 0.000 0.893 220 L HN 0.685 nan 8.230 nan 0.000 0.433 221 N N -1.020 117.626 118.700 -0.090 0.000 2.571 221 N HA -0.076 4.669 4.740 0.008 0.000 0.189 221 N C 1.621 177.264 175.510 0.222 0.000 1.154 221 N CA 0.266 53.318 53.050 0.004 0.000 0.907 221 N CB -0.129 38.276 38.487 -0.137 0.000 0.977 221 N HN 0.054 nan 8.380 nan 0.000 0.449 222 V N -0.376 119.694 119.914 0.260 0.000 2.380 222 V HA -0.151 3.973 4.120 0.008 0.000 0.251 222 V C 1.059 177.243 176.094 0.149 0.000 1.063 222 V CA 1.563 64.044 62.300 0.302 0.000 1.055 222 V CB -0.631 31.334 31.823 0.238 0.000 0.657 222 V HN 0.564 nan 8.190 nan 0.000 0.455 223 S N -3.469 112.290 115.700 0.098 0.000 2.547 223 S HA 0.457 4.932 4.470 0.008 0.000 0.270 223 S C -2.489 172.122 174.600 0.018 0.000 1.150 223 S CA -0.957 57.275 58.200 0.053 0.000 0.850 223 S CB 1.730 64.956 63.200 0.043 0.000 1.118 223 S HN -0.064 nan 8.310 nan 0.000 0.461 224 P HA -0.073 nan 4.420 nan 0.000 0.216 224 P C 1.595 178.870 177.300 -0.042 0.000 1.153 224 P CA 1.130 64.197 63.100 -0.056 0.000 0.858 224 P CB 0.045 31.687 31.700 -0.096 0.000 0.789 225 R N 0.131 120.624 120.500 -0.012 0.000 2.081 225 R HA -0.090 4.255 4.340 0.008 0.000 0.235 225 R C 2.385 178.691 176.300 0.010 0.000 1.131 225 R CA 1.560 57.664 56.100 0.007 0.000 0.960 225 R CB -0.946 29.367 30.300 0.022 0.000 0.856 225 R HN -0.025 nan 8.270 nan 0.000 0.436 226 R N -0.049 120.458 120.500 0.012 0.000 2.081 226 R HA -0.098 4.247 4.340 0.008 0.000 0.235 226 R C 2.029 178.286 176.300 -0.071 0.000 1.131 226 R CA 1.574 57.676 56.100 0.004 0.000 0.960 226 R CB -0.476 29.843 30.300 0.033 0.000 0.856 226 R HN 0.337 nan 8.270 nan 0.000 0.436 227 L N 1.216 122.391 121.223 -0.080 0.000 2.027 227 L HA -0.130 4.215 4.340 0.008 0.000 0.206 227 L C 1.995 178.846 176.870 -0.033 0.000 1.074 227 L CA 1.705 56.485 54.840 -0.100 0.000 0.745 227 L CB -0.753 41.252 42.059 -0.090 0.000 0.898 227 L HN 0.341 nan 8.230 nan 0.000 0.433 228 L N 0.155 121.362 121.223 -0.026 0.000 2.141 228 L HA -0.188 4.156 4.340 0.008 0.000 0.209 228 L C 2.342 179.206 176.870 -0.009 0.000 1.094 228 L CA 0.749 55.586 54.840 -0.005 0.000 0.763 228 L CB -0.694 41.389 42.059 0.040 0.000 0.908 228 L HN 0.320 nan 8.230 nan 0.000 0.437 229 N N 0.075 118.779 118.700 0.008 0.000 2.120 229 N HA -0.233 4.512 4.740 0.008 0.000 0.188 229 N C 1.694 177.216 175.510 0.019 0.000 1.024 229 N CA 1.331 54.395 53.050 0.023 0.000 0.852 229 N CB -0.375 38.146 38.487 0.057 0.000 1.003 229 N HN 0.265 nan 8.380 nan 0.000 0.424 230 F N 1.685 121.527 119.950 -0.180 0.000 2.102 230 F HA -0.052 4.479 4.527 0.007 0.000 0.298 230 F C 2.003 177.696 175.800 -0.179 0.000 1.105 230 F CA 1.093 58.944 58.000 -0.249 0.000 1.239 230 F CB -0.463 38.190 39.000 -0.577 0.000 0.991 230 F HN -0.061 nan 8.300 nan 0.000 0.474 231 L N 0.173 121.144 121.223 -0.419 0.000 2.046 231 L HA -0.210 4.135 4.340 0.008 0.000 0.208 231 L C 2.433 179.123 176.870 -0.299 0.000 1.077 231 L CA 1.794 56.327 54.840 -0.512 0.000 0.747 231 L CB -0.900 40.953 42.059 -0.342 0.000 0.896 231 L HN 0.217 nan 8.230 nan 0.000 0.432 232 E N 0.049 120.147 120.200 -0.169 0.000 2.051 232 E HA -0.219 4.135 4.350 0.008 0.000 0.192 232 E C 2.323 178.861 176.600 -0.102 0.000 0.991 232 E CA 1.602 57.942 56.400 -0.099 0.000 0.799 232 E CB -0.148 29.525 29.700 -0.046 0.000 0.748 232 E HN 0.524 nan 8.360 nan 0.000 0.449 233 S N 1.039 116.676 115.700 -0.106 0.000 2.402 233 S HA -0.155 4.320 4.470 0.008 0.000 0.233 233 S C 1.813 176.341 174.600 -0.120 0.000 1.030 233 S CA 0.831 58.990 58.200 -0.069 0.000 1.003 233 S CB -0.171 63.041 63.200 0.021 0.000 0.813 233 S HN 0.104 nan 8.310 nan 0.000 0.477 234 R N 1.027 121.380 120.500 -0.245 0.000 2.313 234 R HA 0.226 4.571 4.340 0.008 0.000 0.199 234 R C 1.611 177.855 176.300 -0.092 0.000 0.958 234 R CA 0.720 56.715 56.100 -0.175 0.000 1.047 234 R CB -0.472 29.695 30.300 -0.222 0.000 0.955 234 R HN 0.723 nan 8.270 nan 0.000 0.481 235 G N 0.698 109.445 108.800 -0.087 0.000 2.183 235 G HA2 -0.210 3.755 3.960 0.008 0.000 0.168 235 G HA3 -0.210 3.755 3.960 0.008 0.000 0.168 235 G C 0.032 174.899 174.900 -0.054 0.000 1.008 235 G CA -0.113 44.950 45.100 -0.062 0.000 0.677 235 G HN 0.276 nan 8.290 nan 0.000 0.498 236 M N 2.092 121.655 119.600 -0.061 0.000 2.162 236 M HA 0.666 5.151 4.480 0.008 0.000 0.356 236 M C 0.860 177.130 176.300 -0.050 0.000 1.303 236 M CA 0.011 55.279 55.300 -0.052 0.000 1.116 236 M CB 0.753 33.311 32.600 -0.070 0.000 1.632 236 M HN 0.667 nan 8.290 nan 0.000 0.469 237 A N 7.155 129.949 122.820 -0.044 0.000 2.498 237 A HA 0.402 4.727 4.320 0.008 0.000 0.239 237 A C -2.451 175.106 177.584 -0.046 0.000 1.068 237 A CA -1.012 50.999 52.037 -0.043 0.000 0.766 237 A CB -0.839 18.135 19.000 -0.044 0.000 1.003 237 A HN 0.623 nan 8.150 nan 0.000 0.497 238 P HA 0.194 nan 4.420 nan 0.000 0.267 238 P C -0.756 176.508 177.300 -0.059 0.000 1.200 238 P CA 0.342 63.423 63.100 -0.032 0.000 0.772 238 P CB 0.334 32.022 31.700 -0.020 0.000 0.855 239 I N 1.733 122.263 120.570 -0.066 0.000 2.371 239 I HA 0.227 4.401 4.170 0.008 0.000 0.282 239 I C 1.319 177.347 176.117 -0.149 0.000 1.031 239 I CA -0.359 60.831 61.300 -0.183 0.000 1.180 239 I CB 1.212 38.977 38.000 -0.392 0.000 1.336 239 I HN 0.366 nan 8.210 nan 0.000 0.467 240 A N 4.535 127.282 122.820 -0.122 0.000 1.908 240 A HA -0.192 4.133 4.320 0.008 0.000 0.218 240 A C 1.945 179.496 177.584 -0.054 0.000 1.181 240 A CA 1.686 53.684 52.037 -0.065 0.000 0.627 240 A CB -0.304 18.662 19.000 -0.058 0.000 0.818 240 A HN 0.732 nan 8.150 nan 0.000 0.445 241 E N -0.861 119.257 120.200 -0.137 0.000 2.333 241 E HA -0.100 4.254 4.350 0.008 0.000 0.198 241 E C 0.981 177.651 176.600 0.117 0.000 1.007 241 E CA 0.775 57.130 56.400 -0.076 0.000 0.845 241 E CB -0.248 29.351 29.700 -0.169 0.000 0.766 241 E HN 0.665 nan 8.360 nan 0.000 0.507 242 F N -0.255 119.684 119.950 -0.017 0.000 2.776 242 F HA 0.358 4.889 4.527 0.007 0.000 0.300 242 F C 2.008 177.802 175.800 -0.010 0.000 1.116 242 F CA -0.363 57.626 58.000 -0.017 0.000 1.375 242 F CB -0.856 38.128 39.000 -0.026 0.000 1.109 242 F HN -0.007 nan 8.300 nan 0.000 0.585 243 A N 0.133 123.047 122.820 0.156 0.000 1.971 243 A HA -0.311 4.014 4.320 0.008 0.000 0.222 243 A C 1.943 179.567 177.584 0.068 0.000 1.182 243 A CA 2.539 54.628 52.037 0.088 0.000 0.649 243 A CB -0.821 18.211 19.000 0.053 0.000 0.818 243 A HN 0.317 nan 8.150 nan 0.000 0.458 244 D N -1.663 118.779 120.400 0.071 0.000 2.339 244 D HA 0.205 4.850 4.640 0.008 0.000 0.217 244 D C 0.724 177.045 176.300 0.036 0.000 1.050 244 D CA -0.151 53.877 54.000 0.048 0.000 0.856 244 D CB -0.057 40.770 40.800 0.045 0.000 0.922 244 D HN 0.450 nan 8.370 nan 0.000 0.518 245 L N 0.000 121.243 121.223 0.034 0.000 2.949 245 L HA 0.000 4.345 4.340 0.008 0.000 0.249 245 L CA 0.000 54.834 54.840 -0.011 0.000 0.813 245 L CB 0.000 42.006 42.059 -0.089 0.000 0.961 245 L HN 0.000 nan 8.230 nan 0.000 0.502