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 1m65_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 0.000 176.007 175.900 0.178 0.000 1.272 2 Y CA 0.000 58.209 58.100 0.181 0.000 1.940 2 Y CB 0.000 38.629 38.460 0.281 0.000 1.050 3 P HA 0.188 nan 4.420 nan 0.000 0.253 3 P C -0.422 176.968 177.300 0.150 0.000 1.459 3 P CA 0.242 63.422 63.100 0.135 0.000 0.908 3 P CB 0.691 32.434 31.700 0.071 0.000 1.470 4 V N 0.350 120.402 119.914 0.231 0.000 2.577 4 V HA 0.415 4.540 4.120 0.008 0.000 0.303 4 V C -0.814 175.469 176.094 0.316 0.000 1.042 4 V CA -0.534 61.883 62.300 0.196 0.000 0.872 4 V CB 2.580 34.471 31.823 0.113 0.000 0.998 4 V HN -0.062 nan 8.190 nan 0.000 0.423 5 D N 3.209 123.780 120.400 0.286 0.000 2.649 5 D HA 0.550 5.195 4.640 0.008 0.000 0.249 5 D C -0.031 176.409 176.300 0.233 0.000 1.112 5 D CA -0.376 53.847 54.000 0.371 0.000 0.850 5 D CB 2.331 43.304 40.800 0.288 0.000 1.399 5 D HN 0.396 nan 8.370 nan 0.000 0.503 6 L N 2.473 123.812 121.223 0.193 0.000 2.766 6 L HA 0.305 4.650 4.340 0.008 0.000 0.242 6 L C 0.161 177.110 176.870 0.131 0.000 1.136 6 L CA -0.140 54.766 54.840 0.110 0.000 0.933 6 L CB 0.284 42.361 42.059 0.029 0.000 1.241 6 L HN 0.439 nan 8.230 nan 0.000 0.522 7 H N 1.819 120.908 119.070 0.032 0.000 3.277 7 H HA 0.531 5.092 4.556 0.009 0.000 0.329 7 H C -0.989 174.307 175.328 -0.053 0.000 1.034 7 H CA -0.605 55.428 56.048 -0.024 0.000 1.530 7 H CB 0.971 30.758 29.762 0.042 0.000 1.837 7 H HN -0.011 nan 8.280 nan 0.000 0.493 8 M N 2.726 122.307 119.600 -0.032 0.000 2.732 8 M HA 0.429 4.914 4.480 0.008 0.000 0.272 8 M C -2.155 173.849 176.300 -0.494 0.000 1.203 8 M CA -0.939 54.233 55.300 -0.213 0.000 0.841 8 M CB 3.195 35.594 32.600 -0.336 0.000 1.685 8 M HN 0.467 nan 8.290 nan 0.000 0.492 9 H N 0.612 119.540 119.070 -0.237 0.000 2.717 9 H HA 0.622 5.182 4.556 0.008 0.000 0.366 9 H C -0.714 174.604 175.328 -0.016 0.000 1.132 9 H CA -0.241 55.667 56.048 -0.233 0.000 1.180 9 H CB 2.478 31.882 29.762 -0.596 0.000 1.678 9 H HN 0.913 nan 8.280 nan 0.000 0.537 10 T N -2.416 112.210 114.554 0.120 0.000 2.922 10 T HA 0.194 4.549 4.350 0.008 0.000 0.281 10 T C 1.621 176.329 174.700 0.013 0.000 1.005 10 T CA -0.286 61.905 62.100 0.152 0.000 0.982 10 T CB 0.733 69.713 68.868 0.187 0.000 1.158 10 T HN 0.346 nan 8.240 nan 0.000 0.566 11 V N -1.107 118.810 119.914 0.006 0.000 2.944 11 V HA 0.012 4.137 4.120 0.008 0.000 0.265 11 V C 2.711 178.755 176.094 -0.084 0.000 1.125 11 V CA 1.597 63.864 62.300 -0.055 0.000 1.145 11 V CB -2.213 29.604 31.823 -0.011 0.000 0.725 11 V HN 1.013 nan 8.190 nan 0.000 0.510 12 A N -0.010 122.745 122.820 -0.108 0.000 2.076 12 A HA -0.017 4.308 4.320 0.008 0.000 0.220 12 A C 1.594 179.069 177.584 -0.181 0.000 1.160 12 A CA 1.548 53.439 52.037 -0.243 0.000 0.653 12 A CB -0.455 18.140 19.000 -0.675 0.000 0.801 12 A HN 0.623 nan 8.150 nan 0.000 0.455 13 S N -1.027 114.587 115.700 -0.143 0.000 2.475 13 S HA 0.359 4.834 4.470 0.008 0.000 0.298 13 S C 1.304 175.794 174.600 -0.183 0.000 1.119 13 S CA 0.086 58.208 58.200 -0.131 0.000 1.085 13 S CB 1.597 64.671 63.200 -0.210 0.000 1.028 13 S HN 0.576 nan 8.310 nan 0.000 0.489 14 T N -0.733 113.765 114.554 -0.093 0.000 3.072 14 T HA -0.123 4.232 4.350 0.008 0.000 0.266 14 T C 1.274 175.858 174.700 -0.193 0.000 1.127 14 T CA 0.875 62.909 62.100 -0.110 0.000 1.107 14 T CB -0.483 68.378 68.868 -0.011 0.000 0.910 14 T HN 0.842 nan 8.240 nan 0.000 0.513 15 H N 0.394 119.369 119.070 -0.159 0.000 2.533 15 H HA 0.650 5.211 4.556 0.008 0.000 0.271 15 H C 0.353 175.478 175.328 -0.338 0.000 1.000 15 H CA -0.068 55.873 56.048 -0.179 0.000 1.149 15 H CB -0.268 29.492 29.762 -0.003 0.000 1.375 15 H HN 0.519 nan 8.280 nan 0.000 0.582 16 A N 0.555 122.949 122.820 -0.711 0.000 2.384 16 A HA 0.525 4.850 4.320 0.008 0.000 0.312 16 A C -1.227 175.888 177.584 -0.781 0.000 1.113 16 A CA -0.850 50.839 52.037 -0.580 0.000 0.779 16 A CB 0.907 19.781 19.000 -0.210 0.000 1.307 16 A HN 0.285 nan 8.150 nan 0.000 0.436 17 Y N -0.171 120.187 120.300 0.096 0.000 2.610 17 Y HA 0.313 4.868 4.550 0.009 0.000 0.254 17 Y C 0.716 176.621 175.900 0.009 0.000 1.110 17 Y CA -0.083 58.054 58.100 0.062 0.000 1.238 17 Y CB 0.676 39.187 38.460 0.085 0.000 1.322 17 Y HN 0.432 nan 8.280 nan 0.000 0.547 18 S N 0.126 115.871 115.700 0.075 0.000 2.607 18 S HA 0.609 5.084 4.470 0.008 0.000 0.303 18 S C 0.164 174.758 174.600 -0.010 0.000 1.086 18 S CA -0.709 57.433 58.200 -0.097 0.000 0.995 18 S CB 1.754 64.669 63.200 -0.476 0.000 1.084 18 S HN 0.263 nan 8.310 nan 0.000 0.507 19 T N -0.588 113.930 114.554 -0.061 0.000 2.923 19 T HA 0.472 4.827 4.350 0.008 0.000 0.281 19 T C 1.174 175.913 174.700 0.066 0.000 0.995 19 T CA -0.793 61.319 62.100 0.020 0.000 0.985 19 T CB 0.481 69.338 68.868 -0.020 0.000 1.114 19 T HN 0.284 nan 8.240 nan 0.000 0.548 20 L N 1.502 122.748 121.223 0.037 0.000 2.021 20 L HA -0.122 4.223 4.340 0.008 0.000 0.215 20 L C 2.688 179.542 176.870 -0.027 0.000 1.074 20 L CA 2.884 57.705 54.840 -0.031 0.000 0.760 20 L CB -1.270 40.578 42.059 -0.352 0.000 0.889 20 L HN 0.950 nan 8.230 nan 0.000 0.433 21 S N -1.850 113.805 115.700 -0.075 0.000 2.399 21 S HA -0.175 4.300 4.470 0.008 0.000 0.231 21 S C 1.725 176.258 174.600 -0.112 0.000 1.022 21 S CA 1.042 59.197 58.200 -0.076 0.000 0.983 21 S CB -0.788 62.369 63.200 -0.072 0.000 0.803 21 S HN 0.557 nan 8.310 nan 0.000 0.480 22 D N 0.773 121.068 120.400 -0.175 0.000 2.117 22 D HA -0.046 4.599 4.640 0.008 0.000 0.198 22 D C 1.646 177.698 176.300 -0.414 0.000 0.982 22 D CA 1.230 55.036 54.000 -0.324 0.000 0.828 22 D CB -0.448 40.076 40.800 -0.459 0.000 0.967 22 D HN 0.504 nan 8.370 nan 0.000 0.464 23 Y N 1.003 121.120 120.300 -0.304 0.000 2.242 23 Y HA -0.044 4.511 4.550 0.009 0.000 0.291 23 Y C 2.456 178.040 175.900 -0.526 0.000 1.137 23 Y CA 0.446 58.235 58.100 -0.518 0.000 1.181 23 Y CB -0.397 37.641 38.460 -0.702 0.000 0.989 23 Y HN -0.049 nan 8.280 nan 0.000 0.527 24 I N -0.621 119.889 120.570 -0.100 0.000 2.179 24 I HA -0.352 3.823 4.170 0.008 0.000 0.242 24 I C 2.571 178.665 176.117 -0.039 0.000 1.088 24 I CA 1.296 62.620 61.300 0.041 0.000 1.357 24 I CB -0.636 37.422 38.000 0.097 0.000 1.051 24 I HN 0.184 nan 8.210 nan 0.000 0.409 25 A N 0.044 122.808 122.820 -0.093 0.000 1.902 25 A HA -0.209 4.116 4.320 0.008 0.000 0.217 25 A C 2.283 179.796 177.584 -0.118 0.000 1.181 25 A CA 1.303 53.284 52.037 -0.094 0.000 0.623 25 A CB -0.463 18.471 19.000 -0.109 0.000 0.818 25 A HN 0.390 nan 8.150 nan 0.000 0.443 26 Q N -0.512 119.171 119.800 -0.195 0.000 2.119 26 Q HA -0.087 4.258 4.340 0.008 0.000 0.201 26 Q C 2.411 178.335 176.000 -0.127 0.000 0.972 26 Q CA 1.439 57.128 55.803 -0.191 0.000 0.847 26 Q CB -0.648 27.907 28.738 -0.305 0.000 0.903 26 Q HN 0.664 nan 8.270 nan 0.000 0.433 27 A N 1.519 124.261 122.820 -0.131 0.000 1.902 27 A HA -0.215 4.110 4.320 0.008 0.000 0.217 27 A C 2.157 179.736 177.584 -0.009 0.000 1.181 27 A CA 1.748 53.751 52.037 -0.058 0.000 0.623 27 A CB -0.460 18.544 19.000 0.008 0.000 0.818 27 A HN 0.277 nan 8.150 nan 0.000 0.443 28 K N -0.503 119.893 120.400 -0.007 0.000 2.032 28 K HA -0.237 4.088 4.320 0.008 0.000 0.209 28 K C 2.250 178.845 176.600 -0.008 0.000 1.048 28 K CA 1.917 58.205 56.287 0.003 0.000 0.927 28 K CB -0.229 32.271 32.500 0.000 0.000 0.712 28 K HN 0.638 nan 8.250 nan 0.000 0.441 29 Q N -0.170 119.616 119.800 -0.024 0.000 2.167 29 Q HA -0.104 4.241 4.340 0.008 0.000 0.202 29 Q C 1.227 177.217 176.000 -0.016 0.000 0.970 29 Q CA 1.255 57.047 55.803 -0.020 0.000 0.855 29 Q CB 0.198 28.921 28.738 -0.025 0.000 0.911 29 Q HN 0.234 nan 8.270 nan 0.000 0.438 30 K N -1.077 119.309 120.400 -0.023 0.000 2.358 30 K HA 0.163 4.488 4.320 0.008 0.000 0.200 30 K C 0.555 177.149 176.600 -0.010 0.000 1.030 30 K CA 0.515 56.789 56.287 -0.021 0.000 1.097 30 K CB 1.256 33.733 32.500 -0.039 0.000 0.862 30 K HN 0.270 nan 8.250 nan 0.000 0.534 31 G N 2.363 111.163 108.800 -0.000 0.000 2.147 31 G HA2 -0.260 3.705 3.960 0.008 0.000 0.244 31 G HA3 -0.260 3.705 3.960 0.008 0.000 0.244 31 G C 0.061 174.976 174.900 0.024 0.000 1.005 31 G CA -0.152 44.954 45.100 0.010 0.000 0.713 31 G HN 0.265 nan 8.290 nan 0.000 0.515 32 I N 0.148 120.738 120.570 0.032 0.000 2.416 32 I HA 0.261 4.436 4.170 0.008 0.000 0.288 32 I C 1.274 177.439 176.117 0.079 0.000 1.051 32 I CA -0.516 60.822 61.300 0.065 0.000 1.375 32 I CB 1.175 39.217 38.000 0.070 0.000 1.407 32 I HN -0.134 nan 8.210 nan 0.000 0.516 33 K N 5.269 125.705 120.400 0.060 0.000 2.354 33 K HA 0.344 4.669 4.320 0.008 0.000 0.194 33 K C -0.489 176.091 176.600 -0.033 0.000 1.045 33 K CA 0.183 56.481 56.287 0.018 0.000 1.026 33 K CB 0.485 32.980 32.500 -0.007 0.000 0.866 33 K HN 0.386 nan 8.250 nan 0.000 0.530 34 L N 0.865 122.084 121.223 -0.007 0.000 2.543 34 L HA 0.412 4.757 4.340 0.008 0.000 0.265 34 L C -1.679 175.212 176.870 0.035 0.000 0.945 34 L CA -0.885 53.875 54.840 -0.133 0.000 0.869 34 L CB 1.304 43.212 42.059 -0.251 0.000 1.294 34 L HN 0.051 nan 8.230 nan 0.000 0.405 35 F N 3.149 123.058 119.950 -0.069 0.000 2.613 35 F HA 1.008 5.540 4.527 0.008 0.000 0.314 35 F C -0.858 174.932 175.800 -0.016 0.000 1.075 35 F CA -0.756 57.226 58.000 -0.029 0.000 0.945 35 F CB 1.539 40.525 39.000 -0.024 0.000 1.310 35 F HN 0.657 nan 8.300 nan 0.000 0.467 36 A N 3.054 125.974 122.820 0.167 0.000 2.331 36 A HA 0.754 5.079 4.320 0.008 0.000 0.320 36 A C -1.121 176.557 177.584 0.156 0.000 1.138 36 A CA -0.734 51.354 52.037 0.086 0.000 0.790 36 A CB 0.738 19.759 19.000 0.035 0.000 1.206 36 A HN 0.650 nan 8.150 nan 0.000 0.470 37 I N 2.805 123.487 120.570 0.188 0.000 2.371 37 I HA 0.316 4.491 4.170 0.008 0.000 0.290 37 I C 0.633 176.785 176.117 0.058 0.000 1.028 37 I CA 0.294 61.666 61.300 0.120 0.000 1.345 37 I CB 0.839 39.054 38.000 0.358 0.000 1.407 37 I HN 0.718 nan 8.210 nan 0.000 0.501 38 T N 1.076 115.578 114.554 -0.087 0.000 3.410 38 T HA 0.327 4.682 4.350 0.008 0.000 0.328 38 T C -0.126 174.445 174.700 -0.216 0.000 1.567 38 T CA -0.901 61.131 62.100 -0.114 0.000 1.626 38 T CB 0.103 68.846 68.868 -0.208 0.000 0.939 38 T HN 0.335 nan 8.240 nan 0.000 0.656 39 D N 2.217 122.667 120.400 0.083 0.000 2.368 39 D HA 0.071 4.716 4.640 0.008 0.000 0.240 39 D C 0.585 177.077 176.300 0.319 0.000 1.169 39 D CA 0.047 54.148 54.000 0.168 0.000 0.906 39 D CB 0.575 41.527 40.800 0.253 0.000 1.187 39 D HN 0.489 nan 8.370 nan 0.000 0.435 40 H N 0.150 119.462 119.070 0.403 0.000 3.001 40 H HA 0.119 4.680 4.556 0.008 0.000 0.334 40 H C 0.990 176.467 175.328 0.249 0.000 1.034 40 H CA 0.190 56.397 56.048 0.265 0.000 1.420 40 H CB 0.252 30.116 29.762 0.171 0.000 1.405 40 H HN 0.335 nan 8.280 nan 0.000 0.593 41 G N 3.304 112.202 108.800 0.163 0.000 2.614 41 G HA2 0.016 3.981 3.960 0.008 0.000 0.239 41 G HA3 0.016 3.981 3.960 0.008 0.000 0.239 41 G C -1.315 173.642 174.900 0.095 0.000 1.240 41 G CA -0.997 44.080 45.100 -0.038 0.000 0.842 41 G HN 0.433 nan 8.290 nan 0.000 0.584 42 P HA -0.044 nan 4.420 nan 0.000 0.225 42 P C 0.697 178.021 177.300 0.041 0.000 1.148 42 P CA 0.848 64.011 63.100 0.106 0.000 0.779 42 P CB 0.349 32.103 31.700 0.090 0.000 0.780 43 D N -1.643 118.768 120.400 0.018 0.000 2.347 43 D HA 0.004 4.649 4.640 0.008 0.000 0.215 43 D C 1.153 177.476 176.300 0.038 0.000 0.976 43 D CA 0.573 54.585 54.000 0.020 0.000 0.884 43 D CB -0.319 40.495 40.800 0.022 0.000 0.915 43 D HN 0.109 nan 8.370 nan 0.000 0.526 44 M N 0.857 120.484 119.600 0.044 0.000 2.226 44 M HA 0.085 4.570 4.480 0.008 0.000 0.324 44 M C 0.591 176.902 176.300 0.018 0.000 1.112 44 M CA 0.136 55.448 55.300 0.020 0.000 1.176 44 M CB 0.511 33.089 32.600 -0.036 0.000 1.430 44 M HN -0.100 nan 8.290 nan 0.000 0.462 45 E N 0.712 120.912 120.200 0.000 0.000 2.390 45 E HA -0.016 4.339 4.350 0.008 0.000 0.261 45 E C -0.095 176.518 176.600 0.021 0.000 1.076 45 E CA 0.087 56.491 56.400 0.007 0.000 0.905 45 E CB 0.363 30.060 29.700 -0.005 0.000 0.984 45 E HN 0.625 nan 8.360 nan 0.000 0.427 46 D N 0.095 120.520 120.400 0.043 0.000 2.837 46 D HA -0.214 4.431 4.640 0.008 0.000 0.230 46 D C -1.375 174.978 176.300 0.089 0.000 1.152 46 D CA 1.059 55.106 54.000 0.078 0.000 0.736 46 D CB -0.815 40.073 40.800 0.146 0.000 1.084 46 D HN 0.472 nan 8.370 nan 0.000 0.429 47 A N -0.173 122.691 122.820 0.074 0.000 2.330 47 A HA 0.823 5.148 4.320 0.008 0.000 0.329 47 A C -2.227 175.396 177.584 0.065 0.000 1.135 47 A CA -0.985 51.114 52.037 0.103 0.000 0.817 47 A CB 1.273 20.359 19.000 0.144 0.000 1.269 47 A HN 0.164 nan 8.150 nan 0.000 0.469 48 P HA 0.120 nan 4.420 nan 0.000 0.274 48 P C -0.486 176.886 177.300 0.120 0.000 1.256 48 P CA -0.235 62.849 63.100 -0.027 0.000 0.795 48 P CB 0.312 31.788 31.700 -0.374 0.000 1.038 49 H N 0.979 120.050 119.070 0.002 0.000 2.690 49 H HA -0.018 4.543 4.556 0.009 0.000 0.365 49 H C 1.784 177.179 175.328 0.112 0.000 1.142 49 H CA 0.247 56.286 56.048 -0.015 0.000 1.417 49 H CB 0.699 30.361 29.762 -0.167 0.000 1.446 49 H HN 0.579 nan 8.280 nan 0.000 0.599 50 H N 2.574 121.543 119.070 -0.169 0.000 2.457 50 H HA -0.156 4.406 4.556 0.009 0.000 0.297 50 H C 1.393 176.984 175.328 0.439 0.000 1.092 50 H CA 0.924 57.070 56.048 0.163 0.000 1.309 50 H CB -0.386 29.353 29.762 -0.038 0.000 1.382 50 H HN 0.552 nan 8.280 nan 0.000 0.535 51 W N 1.746 123.074 121.300 0.047 0.000 2.421 51 W HA -0.100 4.565 4.660 0.008 0.000 0.270 51 W C 2.509 179.033 176.519 0.008 0.000 1.233 51 W CA 0.943 58.295 57.345 0.012 0.000 1.226 51 W CB -1.311 28.115 29.460 -0.057 0.000 1.121 51 W HN 0.470 nan 8.180 nan 0.000 0.579 52 H N -1.037 118.103 119.070 0.116 0.000 2.422 52 H HA -0.198 4.362 4.556 0.008 0.000 0.298 52 H C 1.760 176.861 175.328 -0.377 0.000 1.098 52 H CA 2.380 58.315 56.048 -0.189 0.000 1.315 52 H CB -0.551 28.969 29.762 -0.403 0.000 1.382 52 H HN 0.018 nan 8.280 nan 0.000 0.523 53 F N -0.650 119.298 119.950 -0.002 0.000 2.262 53 F HA 0.096 4.629 4.527 0.010 0.000 0.292 53 F C 2.393 178.096 175.800 -0.162 0.000 1.081 53 F CA 0.491 58.399 58.000 -0.153 0.000 1.355 53 F CB -0.317 38.648 39.000 -0.058 0.000 1.069 53 F HN 0.103 nan 8.300 nan 0.000 0.506 54 I N 0.338 120.993 120.570 0.141 0.000 2.208 54 I HA -0.330 3.845 4.170 0.008 0.000 0.245 54 I C 1.756 177.827 176.117 -0.076 0.000 1.097 54 I CA 1.496 62.829 61.300 0.055 0.000 1.363 54 I CB -0.468 37.617 38.000 0.141 0.000 1.051 54 I HN 0.122 nan 8.210 nan 0.000 0.413 55 N N 0.400 119.033 118.700 -0.112 0.000 2.461 55 N HA 0.021 4.766 4.740 0.008 0.000 0.188 55 N C 1.572 176.907 175.510 -0.292 0.000 1.134 55 N CA 0.429 53.383 53.050 -0.159 0.000 0.878 55 N CB -0.070 38.356 38.487 -0.101 0.000 0.972 55 N HN 0.283 nan 8.380 nan 0.000 0.456 56 M N -0.098 119.200 119.600 -0.502 0.000 2.549 56 M HA -0.100 4.385 4.480 0.008 0.000 0.260 56 M C 1.757 177.680 176.300 -0.629 0.000 1.076 56 M CA 0.741 55.433 55.300 -1.013 0.000 1.090 56 M CB -0.030 31.838 32.600 -1.220 0.000 1.418 56 M HN 0.224 nan 8.290 nan 0.000 0.486 57 R N 1.710 122.019 120.500 -0.318 0.000 2.200 57 R HA -0.143 4.202 4.340 0.008 0.000 0.234 57 R C 1.670 177.914 176.300 -0.093 0.000 1.127 57 R CA 1.491 57.487 56.100 -0.174 0.000 0.989 57 R CB -1.171 29.058 30.300 -0.117 0.000 0.869 57 R HN 0.599 nan 8.270 nan 0.000 0.459 58 I N -3.302 117.232 120.570 -0.061 0.000 3.428 58 I HA 0.166 4.341 4.170 0.008 0.000 0.286 58 I C -0.048 176.182 176.117 0.188 0.000 1.287 58 I CA -0.610 60.719 61.300 0.049 0.000 1.396 58 I CB -0.168 37.870 38.000 0.063 0.000 1.062 58 I HN -0.057 nan 8.210 nan 0.000 0.471 59 W N 4.396 125.664 121.300 -0.054 0.000 2.170 59 W HA 0.286 4.951 4.660 0.009 0.000 0.342 59 W C -1.767 174.727 176.519 -0.041 0.000 1.294 59 W CA -2.169 55.150 57.345 -0.043 0.000 1.246 59 W CB -0.531 28.901 29.460 -0.047 0.000 1.156 59 W HN 0.045 nan 8.180 nan 0.000 0.572 60 P HA 0.100 nan 4.420 nan 0.000 0.272 60 P C 0.683 178.042 177.300 0.098 0.000 1.223 60 P CA -0.040 63.107 63.100 0.078 0.000 0.784 60 P CB 1.143 32.861 31.700 0.030 0.000 0.923 61 R N 0.609 121.142 120.500 0.056 0.000 2.090 61 R HA 0.171 4.516 4.340 0.008 0.000 0.219 61 R C 0.180 176.608 176.300 0.215 0.000 1.100 61 R CA 0.747 56.890 56.100 0.071 0.000 0.991 61 R CB -0.348 29.868 30.300 -0.140 0.000 0.893 61 R HN 0.338 nan 8.270 nan 0.000 0.443 62 V N 1.459 121.454 119.914 0.136 0.000 2.577 62 V HA 0.377 4.502 4.120 0.008 0.000 0.303 62 V C -0.632 175.504 176.094 0.070 0.000 1.042 62 V CA -0.790 61.589 62.300 0.132 0.000 0.872 62 V CB 2.477 34.386 31.823 0.144 0.000 0.998 62 V HN -0.231 nan 8.190 nan 0.000 0.423 63 V N 3.228 123.178 119.914 0.059 0.000 2.638 63 V HA 0.495 4.620 4.120 0.008 0.000 0.306 63 V C -0.086 176.037 176.094 0.048 0.000 1.052 63 V CA -0.661 61.665 62.300 0.043 0.000 0.885 63 V CB 1.747 33.588 31.823 0.031 0.000 0.999 63 V HN 0.953 nan 8.190 nan 0.000 0.424 64 D N 3.876 124.296 120.400 0.034 0.000 2.737 64 D HA -0.207 4.438 4.640 0.008 0.000 0.233 64 D C 1.353 177.674 176.300 0.036 0.000 1.155 64 D CA 1.861 55.879 54.000 0.030 0.000 0.667 64 D CB -1.068 39.748 40.800 0.026 0.000 1.060 64 D HN 1.505 nan 8.370 nan 0.000 0.427 65 G N -2.365 106.458 108.800 0.039 0.000 2.179 65 G HA2 -0.321 3.644 3.960 0.008 0.000 0.260 65 G HA3 -0.321 3.644 3.960 0.008 0.000 0.260 65 G C 0.368 175.290 174.900 0.037 0.000 0.977 65 G CA 0.312 45.434 45.100 0.037 0.000 0.641 65 G HN 0.632 nan 8.290 nan 0.000 0.533 66 V N 1.198 121.143 119.914 0.052 0.000 2.394 66 V HA 0.719 4.844 4.120 0.008 0.000 0.282 66 V C 1.094 177.187 176.094 -0.001 0.000 1.031 66 V CA -0.158 62.176 62.300 0.057 0.000 0.881 66 V CB 1.417 33.336 31.823 0.161 0.000 0.982 66 V HN 0.702 nan 8.190 nan 0.000 0.451 67 G N 4.384 113.100 108.800 -0.140 0.000 2.420 67 G HA2 0.658 4.623 3.960 0.008 0.000 0.284 67 G HA3 0.658 4.623 3.960 0.008 0.000 0.284 67 G C -0.706 173.948 174.900 -0.409 0.000 1.177 67 G CA -0.470 44.466 45.100 -0.273 0.000 0.841 67 G HN 0.654 nan 8.290 nan 0.000 0.527 68 I N 1.758 122.243 120.570 -0.141 0.000 2.411 68 I HA 0.256 4.431 4.170 0.008 0.000 0.284 68 I C -0.277 175.882 176.117 0.071 0.000 1.012 68 I CA -0.428 60.664 61.300 -0.348 0.000 1.119 68 I CB 1.737 39.596 38.000 -0.235 0.000 1.261 68 I HN 0.123 nan 8.210 nan 0.000 0.448 69 L N 6.271 127.459 121.223 -0.059 0.000 2.350 69 L HA 0.481 4.825 4.340 0.008 0.000 0.275 69 L C 0.213 177.142 176.870 0.097 0.000 1.099 69 L CA -0.555 54.335 54.840 0.084 0.000 0.808 69 L CB 0.835 42.906 42.059 0.021 0.000 1.149 69 L HN 0.509 nan 8.230 nan 0.000 0.442 70 R N 1.800 122.319 120.500 0.032 0.000 2.207 70 R HA 0.588 4.933 4.340 0.008 0.000 0.334 70 R C 0.034 176.292 176.300 -0.070 0.000 1.013 70 R CA -0.253 55.770 56.100 -0.128 0.000 0.858 70 R CB 1.320 31.453 30.300 -0.278 0.000 1.094 70 R HN 0.787 nan 8.270 nan 0.000 0.457 71 G N 1.914 110.698 108.800 -0.026 0.000 2.949 71 G HA2 0.728 4.693 3.960 0.008 0.000 0.285 71 G HA3 0.728 4.693 3.960 0.008 0.000 0.285 71 G C -1.532 173.415 174.900 0.079 0.000 1.395 71 G CA -0.583 44.525 45.100 0.013 0.000 0.901 71 G HN 0.487 nan 8.290 nan 0.000 0.519 72 I N -0.846 119.720 120.570 -0.007 0.000 2.752 72 I HA 0.452 4.627 4.170 0.008 0.000 0.295 72 I C -1.121 174.920 176.117 -0.127 0.000 1.219 72 I CA -0.713 60.548 61.300 -0.065 0.000 1.030 72 I CB 2.520 40.273 38.000 -0.412 0.000 1.259 72 I HN 0.556 nan 8.210 nan 0.000 0.423 73 E N 6.728 126.868 120.200 -0.101 0.000 1.998 73 E HA 0.521 4.876 4.350 0.008 0.000 0.257 73 E C -0.458 176.124 176.600 -0.031 0.000 1.038 73 E CA -0.444 55.900 56.400 -0.092 0.000 0.869 73 E CB 0.868 30.553 29.700 -0.025 0.000 1.135 73 E HN 0.673 nan 8.360 nan 0.000 0.430 74 A N 4.231 126.986 122.820 -0.109 0.000 2.346 74 A HA 0.221 4.546 4.320 0.008 0.000 0.252 74 A C 0.004 177.586 177.584 -0.003 0.000 1.089 74 A CA -0.452 51.515 52.037 -0.115 0.000 0.797 74 A CB 0.430 19.319 19.000 -0.185 0.000 1.047 74 A HN 0.693 nan 8.150 nan 0.000 0.494 75 N N 0.810 119.519 118.700 0.015 0.000 2.424 75 N HA 0.300 5.045 4.740 0.008 0.000 0.271 75 N C -0.726 174.809 175.510 0.042 0.000 0.985 75 N CA -0.145 52.966 53.050 0.102 0.000 0.921 75 N CB 1.358 39.933 38.487 0.146 0.000 1.149 75 N HN 0.550 nan 8.380 nan 0.000 0.492 76 I N 2.384 122.943 120.570 -0.019 0.000 2.662 76 I HA -0.098 4.077 4.170 0.008 0.000 0.285 76 I C 1.579 177.792 176.117 0.159 0.000 1.161 76 I CA 0.556 61.817 61.300 -0.064 0.000 1.415 76 I CB 0.550 38.328 38.000 -0.369 0.000 1.385 76 I HN 0.366 nan 8.210 nan 0.000 0.552 77 K N 4.293 124.802 120.400 0.181 0.000 2.284 77 K HA 0.070 4.395 4.320 0.008 0.000 0.198 77 K C -0.091 176.749 176.600 0.400 0.000 1.048 77 K CA 0.490 56.935 56.287 0.263 0.000 0.987 77 K CB 0.145 32.722 32.500 0.128 0.000 0.800 77 K HN 0.808 nan 8.250 nan 0.000 0.486 78 N N -2.804 116.140 118.700 0.408 0.000 3.261 78 N HA -0.039 4.706 4.740 0.008 0.000 0.248 78 N C 0.286 176.034 175.510 0.396 0.000 1.498 78 N CA -0.494 52.798 53.050 0.403 0.000 0.884 78 N CB 0.786 39.372 38.487 0.166 0.000 1.428 78 N HN -0.209 nan 8.380 nan 0.000 0.517 79 V N -3.710 116.383 119.914 0.298 0.000 3.305 79 V HA 0.131 4.256 4.120 0.008 0.000 0.269 79 V C 0.140 176.308 176.094 0.124 0.000 1.157 79 V CA 1.386 63.822 62.300 0.228 0.000 1.157 79 V CB -0.726 31.194 31.823 0.160 0.000 0.772 79 V HN 0.588 nan 8.190 nan 0.000 0.498 80 D N 1.289 121.748 120.400 0.098 0.000 2.340 80 D HA 0.229 4.874 4.640 0.008 0.000 0.220 80 D C 1.857 178.175 176.300 0.030 0.000 1.039 80 D CA 1.073 55.104 54.000 0.052 0.000 0.866 80 D CB 0.566 41.389 40.800 0.038 0.000 0.913 80 D HN 0.741 nan 8.370 nan 0.000 0.523 81 G N 1.518 110.342 108.800 0.039 0.000 2.136 81 G HA2 -0.282 3.683 3.960 0.008 0.000 0.242 81 G HA3 -0.282 3.683 3.960 0.008 0.000 0.242 81 G C 0.041 174.935 174.900 -0.011 0.000 0.989 81 G CA -0.168 44.925 45.100 -0.012 0.000 0.682 81 G HN 0.347 nan 8.290 nan 0.000 0.522 82 E N 0.036 120.250 120.200 0.023 0.000 2.366 82 E HA 0.577 4.932 4.350 0.008 0.000 0.266 82 E C 1.035 177.647 176.600 0.019 0.000 1.051 82 E CA 0.185 56.600 56.400 0.026 0.000 0.884 82 E CB 1.049 30.770 29.700 0.035 0.000 1.006 82 E HN 0.708 nan 8.360 nan 0.000 0.417 83 I N -1.479 119.097 120.570 0.010 0.000 3.108 83 I HA 0.334 4.509 4.170 0.008 0.000 0.312 83 I C -0.309 175.774 176.117 -0.057 0.000 1.095 83 I CA -1.199 60.087 61.300 -0.024 0.000 1.000 83 I CB 1.844 39.813 38.000 -0.052 0.000 1.229 83 I HN 0.283 nan 8.210 nan 0.000 0.454 84 D N 2.316 122.662 120.400 -0.089 0.000 3.032 84 D HA 0.125 4.770 4.640 0.008 0.000 0.241 84 D C -0.557 175.599 176.300 -0.240 0.000 1.196 84 D CA -0.113 53.813 54.000 -0.125 0.000 0.927 84 D CB -0.092 40.658 40.800 -0.083 0.000 1.129 84 D HN 0.537 nan 8.370 nan 0.000 0.458 85 C N 1.741 120.859 119.300 -0.303 0.000 2.381 85 C HA 0.585 5.050 4.460 0.008 0.000 0.328 85 C C 0.311 175.017 174.990 -0.474 0.000 1.190 85 C CA -0.465 58.227 59.018 -0.543 0.000 1.369 85 C CB 0.145 27.353 27.740 -0.886 0.000 2.029 85 C HN 0.541 nan 8.230 nan 0.000 0.448 86 S N 3.972 119.482 115.700 -0.317 0.000 2.645 86 S HA 0.494 4.969 4.470 0.008 0.000 0.266 86 S C 1.324 175.920 174.600 -0.007 0.000 1.258 86 S CA 0.357 58.487 58.200 -0.117 0.000 0.990 86 S CB 1.321 64.472 63.200 -0.081 0.000 0.967 86 S HN 1.215 nan 8.310 nan 0.000 0.556 87 G N 0.689 109.574 108.800 0.142 0.000 2.440 87 G HA2 -0.177 3.788 3.960 0.008 0.000 0.218 87 G HA3 -0.177 3.788 3.960 0.008 0.000 0.218 87 G C 1.322 176.317 174.900 0.159 0.000 1.154 87 G CA 0.580 45.820 45.100 0.234 0.000 0.767 87 G HN 0.749 nan 8.290 nan 0.000 0.552 88 K N -0.442 120.015 120.400 0.095 0.000 2.097 88 K HA 0.014 4.339 4.320 0.008 0.000 0.206 88 K C 2.656 179.299 176.600 0.071 0.000 1.049 88 K CA 1.166 57.505 56.287 0.087 0.000 0.933 88 K CB -0.219 32.347 32.500 0.111 0.000 0.717 88 K HN 0.333 nan 8.250 nan 0.000 0.442 89 M N -0.349 119.267 119.600 0.026 0.000 2.099 89 M HA -0.133 4.352 4.480 0.008 0.000 0.262 89 M C 1.875 178.129 176.300 -0.076 0.000 1.067 89 M CA 1.614 56.887 55.300 -0.044 0.000 1.124 89 M CB -0.361 32.138 32.600 -0.167 0.000 1.353 89 M HN -0.008 nan 8.290 nan 0.000 0.410 90 F N 1.213 121.146 119.950 -0.028 0.000 2.120 90 F HA -0.274 4.258 4.527 0.010 0.000 0.300 90 F C 2.145 177.925 175.800 -0.034 0.000 1.095 90 F CA 1.554 59.528 58.000 -0.042 0.000 1.249 90 F CB -0.918 38.052 39.000 -0.050 0.000 0.995 90 F HN 0.192 nan 8.300 nan 0.000 0.480 91 D N -0.767 119.733 120.400 0.167 0.000 2.182 91 D HA -0.128 4.517 4.640 0.008 0.000 0.201 91 D C 2.252 178.568 176.300 0.026 0.000 0.986 91 D CA 1.395 55.441 54.000 0.078 0.000 0.847 91 D CB -0.386 40.446 40.800 0.053 0.000 0.942 91 D HN 0.157 nan 8.370 nan 0.000 0.467 92 S N -0.594 115.110 115.700 0.007 0.000 2.528 92 S HA 0.145 4.620 4.470 0.008 0.000 0.219 92 S C 0.911 175.467 174.600 -0.075 0.000 0.985 92 S CA -0.085 58.084 58.200 -0.050 0.000 0.914 92 S CB 0.566 63.723 63.200 -0.072 0.000 0.776 92 S HN 0.129 nan 8.310 nan 0.000 0.526 93 L N 1.201 122.409 121.223 -0.025 0.000 2.344 93 L HA 0.434 4.779 4.340 0.008 0.000 0.272 93 L C 0.425 177.303 176.870 0.014 0.000 1.035 93 L CA -0.617 54.206 54.840 -0.028 0.000 0.807 93 L CB 1.058 43.109 42.059 -0.013 0.000 1.237 93 L HN -0.019 nan 8.230 nan 0.000 0.442 94 D N 0.880 121.279 120.400 -0.002 0.000 2.394 94 D HA 0.131 4.776 4.640 0.008 0.000 0.226 94 D C -0.087 176.217 176.300 0.007 0.000 0.990 94 D CA 0.711 54.712 54.000 0.002 0.000 0.902 94 D CB 0.906 41.700 40.800 -0.011 0.000 1.038 94 D HN 0.094 nan 8.370 nan 0.000 0.499 95 L N 1.582 122.824 121.223 0.032 0.000 2.381 95 L HA 0.345 4.690 4.340 0.008 0.000 0.274 95 L C -1.606 175.363 176.870 0.166 0.000 0.988 95 L CA -0.566 54.310 54.840 0.060 0.000 0.824 95 L CB 1.874 43.923 42.059 -0.016 0.000 1.263 95 L HN -0.230 nan 8.230 nan 0.000 0.410 96 I N 6.884 127.686 120.570 0.387 0.000 2.359 96 I HA 0.376 4.551 4.170 0.008 0.000 0.284 96 I C -0.007 176.141 176.117 0.052 0.000 1.018 96 I CA -0.292 61.086 61.300 0.129 0.000 1.173 96 I CB 0.888 38.931 38.000 0.072 0.000 1.326 96 I HN 0.538 nan 8.210 nan 0.000 0.462 97 I N 4.640 125.180 120.570 -0.051 0.000 2.488 97 I HA 0.736 4.911 4.170 0.008 0.000 0.299 97 I C 0.331 176.364 176.117 -0.139 0.000 0.984 97 I CA -0.587 60.641 61.300 -0.120 0.000 1.250 97 I CB 2.040 39.893 38.000 -0.246 0.000 1.389 97 I HN 0.642 nan 8.210 nan 0.000 0.488 98 A N 3.376 126.099 122.820 -0.163 0.000 2.486 98 A HA 0.926 5.251 4.320 0.008 0.000 0.300 98 A C -0.543 176.893 177.584 -0.247 0.000 1.048 98 A CA -0.373 51.563 52.037 -0.168 0.000 0.696 98 A CB 1.889 20.786 19.000 -0.171 0.000 1.278 98 A HN 0.894 nan 8.150 nan 0.000 0.405 99 G N -0.316 108.360 108.800 -0.208 0.000 2.600 99 G HA2 0.586 4.551 3.960 0.008 0.000 0.293 99 G HA3 0.586 4.551 3.960 0.008 0.000 0.293 99 G C -1.706 173.020 174.900 -0.290 0.000 1.408 99 G CA -0.597 44.286 45.100 -0.361 0.000 0.782 99 G HN 0.422 nan 8.290 nan 0.000 0.482 100 F N 0.904 120.625 119.950 -0.382 0.000 2.420 100 F HA 0.565 5.096 4.527 0.006 0.000 0.352 100 F C 0.348 175.771 175.800 -0.627 0.000 1.108 100 F CA -0.443 57.192 58.000 -0.608 0.000 1.162 100 F CB 1.214 39.387 39.000 -1.379 0.000 1.118 100 F HN 0.237 nan 8.300 nan 0.000 0.510 101 H N 0.600 119.802 119.070 0.219 0.000 2.782 101 H HA 0.163 4.724 4.556 0.008 0.000 0.347 101 H C 0.838 176.340 175.328 0.290 0.000 1.038 101 H CA -0.591 55.597 56.048 0.235 0.000 1.255 101 H CB 1.729 31.594 29.762 0.172 0.000 1.623 101 H HN 0.696 nan 8.280 nan 0.000 0.525 102 E N 3.464 123.895 120.200 0.385 0.000 2.086 102 E HA -0.151 4.204 4.350 0.008 0.000 0.200 102 E C -0.801 175.920 176.600 0.202 0.000 1.012 102 E CA 1.492 58.070 56.400 0.296 0.000 0.812 102 E CB -0.459 29.348 29.700 0.179 0.000 0.743 102 E HN 0.529 nan 8.360 nan 0.000 0.453 103 P HA -0.130 nan 4.420 nan 0.000 0.221 103 P C 1.031 178.404 177.300 0.122 0.000 1.145 103 P CA 0.970 64.134 63.100 0.106 0.000 0.795 103 P CB 0.167 31.910 31.700 0.072 0.000 0.775 104 V N -2.923 117.107 119.914 0.192 0.000 2.690 104 V HA 0.150 4.275 4.120 0.008 0.000 0.240 104 V C 0.587 176.839 176.094 0.263 0.000 1.078 104 V CA 0.655 63.076 62.300 0.201 0.000 1.102 104 V CB -0.216 31.741 31.823 0.224 0.000 0.800 104 V HN -0.070 nan 8.190 nan 0.000 0.479 105 F N 1.251 121.299 119.950 0.164 0.000 2.716 105 F HA 0.767 5.298 4.527 0.006 0.000 0.354 105 F C 0.160 176.069 175.800 0.182 0.000 1.168 105 F CA -1.219 56.872 58.000 0.151 0.000 1.045 105 F CB 0.575 39.710 39.000 0.225 0.000 1.311 105 F HN 0.041 nan 8.300 nan 0.000 0.477 106 A N 6.303 129.183 122.820 0.100 0.000 2.386 106 A HA 0.599 4.924 4.320 0.008 0.000 0.248 106 A C -2.514 175.136 177.584 0.109 0.000 1.082 106 A CA -1.360 50.744 52.037 0.112 0.000 0.789 106 A CB -0.360 18.634 19.000 -0.009 0.000 1.025 106 A HN 0.509 nan 8.150 nan 0.000 0.490 107 P HA 0.121 nan 4.420 nan 0.000 0.265 107 P C -0.192 177.057 177.300 -0.085 0.000 1.193 107 P CA 0.634 63.492 63.100 -0.403 0.000 0.765 107 P CB 0.380 31.654 31.700 -0.709 0.000 0.823 108 H N 0.841 119.839 119.070 -0.119 0.000 3.747 108 H HA 0.246 4.806 4.556 0.008 0.000 0.343 108 H C -0.600 174.700 175.328 -0.046 0.000 1.692 108 H CA -0.705 55.292 56.048 -0.085 0.000 1.262 108 H CB 1.498 31.212 29.762 -0.081 0.000 1.557 108 H HN 0.346 nan 8.280 nan 0.000 0.722 109 D N 0.669 120.939 120.400 -0.215 0.000 2.400 109 D HA -0.031 4.614 4.640 0.008 0.000 0.238 109 D C 1.344 177.680 176.300 0.059 0.000 1.157 109 D CA 0.265 54.214 54.000 -0.085 0.000 0.889 109 D CB 0.936 41.708 40.800 -0.047 0.000 1.199 109 D HN 0.413 nan 8.370 nan 0.000 0.436 110 K N 2.214 122.637 120.400 0.038 0.000 2.089 110 K HA -0.281 4.044 4.320 0.008 0.000 0.210 110 K C 1.689 178.352 176.600 0.106 0.000 1.048 110 K CA 1.600 57.930 56.287 0.072 0.000 0.926 110 K CB -0.243 32.287 32.500 0.050 0.000 0.714 110 K HN 0.540 nan 8.250 nan 0.000 0.448 111 A N 0.131 123.010 122.820 0.099 0.000 1.968 111 A HA -0.084 4.241 4.320 0.008 0.000 0.217 111 A C 2.073 179.747 177.584 0.151 0.000 1.169 111 A CA 1.864 53.967 52.037 0.110 0.000 0.638 111 A CB -0.609 18.443 19.000 0.087 0.000 0.812 111 A HN 0.436 nan 8.150 nan 0.000 0.446 112 T N 0.914 115.586 114.554 0.196 0.000 2.770 112 T HA -0.114 4.241 4.350 0.008 0.000 0.263 112 T C 1.801 176.687 174.700 0.309 0.000 1.039 112 T CA 1.395 63.641 62.100 0.244 0.000 1.142 112 T CB -0.372 68.671 68.868 0.293 0.000 0.868 112 T HN 0.503 nan 8.240 nan 0.000 0.435 113 N N 1.131 119.995 118.700 0.274 0.000 2.120 113 N HA -0.070 4.675 4.740 0.008 0.000 0.188 113 N C 2.077 177.773 175.510 0.310 0.000 1.024 113 N CA 1.375 54.570 53.050 0.241 0.000 0.852 113 N CB -0.904 37.688 38.487 0.175 0.000 1.003 113 N HN 0.343 nan 8.380 nan 0.000 0.424 114 T N 1.281 115.967 114.554 0.220 0.000 2.708 114 T HA -0.165 4.190 4.350 0.008 0.000 0.266 114 T C 1.900 176.687 174.700 0.144 0.000 1.037 114 T CA 1.134 63.335 62.100 0.169 0.000 1.146 114 T CB -0.172 68.770 68.868 0.124 0.000 0.865 114 T HN 0.352 nan 8.240 nan 0.000 0.435 115 Q N 0.552 120.442 119.800 0.150 0.000 2.084 115 Q HA -0.095 4.250 4.340 0.008 0.000 0.202 115 Q C 2.482 178.555 176.000 0.121 0.000 0.978 115 Q CA 1.466 57.341 55.803 0.120 0.000 0.844 115 Q CB -0.281 28.528 28.738 0.118 0.000 0.898 115 Q HN 0.539 nan 8.270 nan 0.000 0.426 116 A N 0.843 123.779 122.820 0.192 0.000 1.902 116 A HA -0.203 4.122 4.320 0.008 0.000 0.217 116 A C 2.060 179.644 177.584 -0.001 0.000 1.181 116 A CA 1.553 53.681 52.037 0.152 0.000 0.623 116 A CB -0.617 18.512 19.000 0.216 0.000 0.818 116 A HN 0.596 nan 8.150 nan 0.000 0.443 117 M N -0.550 119.059 119.600 0.015 0.000 2.099 117 M HA -0.060 4.425 4.480 0.008 0.000 0.262 117 M C 1.916 178.150 176.300 -0.110 0.000 1.067 117 M CA 1.721 56.916 55.300 -0.175 0.000 1.124 117 M CB -0.258 32.265 32.600 -0.129 0.000 1.353 117 M HN 0.417 nan 8.290 nan 0.000 0.410 118 I N 0.251 120.803 120.570 -0.030 0.000 2.315 118 I HA -0.228 3.947 4.170 0.008 0.000 0.248 118 I C 2.575 178.647 176.117 -0.075 0.000 1.117 118 I CA 1.123 62.404 61.300 -0.033 0.000 1.404 118 I CB -0.632 37.378 38.000 0.016 0.000 1.071 118 I HN 0.381 nan 8.210 nan 0.000 0.419 119 A N 0.357 123.147 122.820 -0.050 0.000 1.933 119 A HA -0.182 4.143 4.320 0.008 0.000 0.218 119 A C 2.361 179.879 177.584 -0.110 0.000 1.175 119 A CA 2.273 54.271 52.037 -0.066 0.000 0.628 119 A CB -0.952 18.040 19.000 -0.013 0.000 0.814 119 A HN 0.367 nan 8.150 nan 0.000 0.444 120 T N 0.338 114.818 114.554 -0.123 0.000 2.708 120 T HA -0.094 4.261 4.350 0.008 0.000 0.266 120 T C 1.797 176.395 174.700 -0.169 0.000 1.037 120 T CA 1.505 63.516 62.100 -0.148 0.000 1.146 120 T CB -0.402 68.344 68.868 -0.203 0.000 0.865 120 T HN 0.425 nan 8.240 nan 0.000 0.435 121 I N 1.368 121.833 120.570 -0.176 0.000 2.163 121 I HA -0.206 3.969 4.170 0.008 0.000 0.243 121 I C 2.737 178.640 176.117 -0.356 0.000 1.085 121 I CA 1.300 62.491 61.300 -0.182 0.000 1.347 121 I CB -0.352 37.581 38.000 -0.111 0.000 1.044 121 I HN 0.191 nan 8.210 nan 0.000 0.408 122 A N 0.143 122.671 122.820 -0.486 0.000 2.167 122 A HA -0.111 4.214 4.320 0.008 0.000 0.214 122 A C 2.358 179.708 177.584 -0.390 0.000 1.151 122 A CA 1.251 52.794 52.037 -0.823 0.000 0.735 122 A CB -0.604 18.078 19.000 -0.530 0.000 0.802 122 A HN 0.529 nan 8.150 nan 0.000 0.467 123 S N -1.281 114.274 115.700 -0.243 0.000 2.447 123 S HA 0.211 4.686 4.470 0.008 0.000 0.233 123 S C 1.704 176.213 174.600 -0.152 0.000 1.006 123 S CA 1.374 59.480 58.200 -0.156 0.000 0.957 123 S CB -0.627 62.499 63.200 -0.122 0.000 0.773 123 S HN 1.860 nan 8.310 nan 0.000 0.507 124 G N 1.615 110.318 108.800 -0.161 0.000 2.184 124 G HA2 -0.279 3.686 3.960 0.008 0.000 0.264 124 G HA3 -0.279 3.686 3.960 0.008 0.000 0.264 124 G C 0.681 175.453 174.900 -0.213 0.000 0.975 124 G CA 0.401 45.418 45.100 -0.138 0.000 0.642 124 G HN 0.561 nan 8.290 nan 0.000 0.536 125 N N -0.399 118.164 118.700 -0.228 0.000 2.299 125 N HA 0.208 4.953 4.740 0.008 0.000 0.187 125 N C 0.435 175.796 175.510 -0.249 0.000 1.099 125 N CA 0.770 53.644 53.050 -0.293 0.000 0.867 125 N CB 0.979 39.327 38.487 -0.232 0.000 0.974 125 N HN 0.376 nan 8.380 nan 0.000 0.477 126 V N 0.280 120.046 119.914 -0.248 0.000 2.628 126 V HA 0.214 4.339 4.120 0.008 0.000 0.306 126 V C 0.427 176.356 176.094 -0.275 0.000 1.045 126 V CA -0.566 61.592 62.300 -0.238 0.000 0.905 126 V CB 2.112 33.855 31.823 -0.133 0.000 0.997 126 V HN 0.121 nan 8.190 nan 0.000 0.436 127 H N 3.029 122.112 119.070 0.021 0.000 2.476 127 H HA 0.462 5.024 4.556 0.010 0.000 0.292 127 H C -0.021 175.395 175.328 0.146 0.000 1.019 127 H CA 0.529 56.644 56.048 0.112 0.000 1.330 127 H CB 0.559 30.388 29.762 0.112 0.000 1.451 127 H HN 0.408 nan 8.280 nan 0.000 0.535 128 I N 1.388 122.036 120.570 0.130 0.000 2.619 128 I HA 0.187 4.362 4.170 0.008 0.000 0.292 128 I C -1.090 174.983 176.117 -0.073 0.000 1.100 128 I CA -0.886 60.428 61.300 0.024 0.000 1.043 128 I CB 3.119 41.110 38.000 -0.016 0.000 1.239 128 I HN 0.005 nan 8.210 nan 0.000 0.420 129 I N 4.331 124.841 120.570 -0.101 0.000 2.315 129 I HA 0.199 4.374 4.170 0.008 0.000 0.291 129 I C 0.648 176.635 176.117 -0.218 0.000 1.006 129 I CA -0.127 61.063 61.300 -0.184 0.000 1.265 129 I CB 1.387 39.278 38.000 -0.182 0.000 1.387 129 I HN 0.611 nan 8.210 nan 0.000 0.475 130 S N 5.028 120.529 115.700 -0.333 0.000 2.580 130 S HA 0.191 4.666 4.470 0.008 0.000 0.274 130 S C 0.345 174.549 174.600 -0.659 0.000 1.329 130 S CA -0.411 57.517 58.200 -0.455 0.000 1.036 130 S CB 0.034 62.918 63.200 -0.526 0.000 0.919 130 S HN 0.805 nan 8.310 nan 0.000 0.515 131 H N -1.247 117.866 119.070 0.072 0.000 2.207 131 H HA -0.084 4.477 4.556 0.008 0.000 0.325 131 H C -1.983 173.360 175.328 0.025 0.000 0.959 131 H CA 0.473 56.556 56.048 0.058 0.000 1.085 131 H CB -2.242 27.576 29.762 0.093 0.000 1.582 131 H HN 0.544 nan 8.280 nan 0.000 0.361 132 P HA -0.063 nan 4.420 nan 0.000 0.226 132 P C 1.692 179.063 177.300 0.118 0.000 1.153 132 P CA 1.618 64.757 63.100 0.065 0.000 0.777 132 P CB -0.107 31.597 31.700 0.007 0.000 0.794 133 G N -0.124 108.746 108.800 0.117 0.000 2.920 133 G HA2 -0.116 3.849 3.960 0.008 0.000 0.208 133 G HA3 -0.116 3.849 3.960 0.008 0.000 0.208 133 G C 0.721 175.698 174.900 0.128 0.000 1.159 133 G CA -0.186 44.978 45.100 0.107 0.000 0.784 133 G HN 0.244 nan 8.290 nan 0.000 0.535 134 N N 1.408 120.212 118.700 0.173 0.000 2.414 134 N HA 0.081 4.826 4.740 0.008 0.000 0.268 134 N C -1.395 174.213 175.510 0.164 0.000 1.286 134 N CA -1.685 51.465 53.050 0.166 0.000 0.896 134 N CB 1.608 40.223 38.487 0.213 0.000 1.093 134 N HN -0.059 nan 8.380 nan 0.000 0.480 135 P HA -0.104 nan 4.420 nan 0.000 0.225 135 P C 0.995 178.319 177.300 0.039 0.000 1.148 135 P CA 0.936 64.076 63.100 0.067 0.000 0.779 135 P CB 0.244 31.966 31.700 0.037 0.000 0.780 136 K N -0.940 119.483 120.400 0.038 0.000 2.211 136 K HA -0.113 4.212 4.320 0.008 0.000 0.203 136 K C -0.176 176.256 176.600 -0.280 0.000 1.050 136 K CA 0.939 57.162 56.287 -0.106 0.000 0.945 136 K CB -0.077 32.367 32.500 -0.094 0.000 0.732 136 K HN 0.139 nan 8.250 nan 0.000 0.451 137 Y N 1.527 121.847 120.300 0.033 0.000 2.842 137 Y HA 0.217 4.772 4.550 0.008 0.000 0.334 137 Y C -0.688 175.249 175.900 0.061 0.000 1.019 137 Y CA -0.913 57.203 58.100 0.027 0.000 1.258 137 Y CB 0.980 39.486 38.460 0.078 0.000 1.106 137 Y HN 0.013 nan 8.280 nan 0.000 0.545 138 E N 4.624 124.889 120.200 0.107 0.000 2.415 138 E HA 0.318 4.673 4.350 0.008 0.000 0.263 138 E C -0.558 176.122 176.600 0.133 0.000 0.995 138 E CA -0.015 56.445 56.400 0.099 0.000 0.915 138 E CB 0.540 30.266 29.700 0.043 0.000 0.951 138 E HN 0.701 nan 8.360 nan 0.000 0.449 139 I N 0.339 120.988 120.570 0.132 0.000 3.074 139 I HA 0.389 4.564 4.170 0.008 0.000 0.310 139 I C -0.531 175.642 176.117 0.094 0.000 1.153 139 I CA -1.221 60.159 61.300 0.133 0.000 0.993 139 I CB 1.866 39.964 38.000 0.163 0.000 1.237 139 I HN 0.243 nan 8.210 nan 0.000 0.443 140 D N 3.134 123.586 120.400 0.086 0.000 2.402 140 D HA 0.177 4.822 4.640 0.008 0.000 0.235 140 D C 1.001 177.340 176.300 0.065 0.000 1.226 140 D CA -0.004 54.037 54.000 0.067 0.000 0.918 140 D CB 1.300 42.138 40.800 0.062 0.000 1.043 140 D HN 0.473 nan 8.370 nan 0.000 0.506 141 V N 4.843 124.794 119.914 0.061 0.000 2.287 141 V HA -0.240 3.885 4.120 0.008 0.000 0.248 141 V C 2.577 178.701 176.094 0.050 0.000 1.053 141 V CA 1.738 64.072 62.300 0.057 0.000 1.027 141 V CB -0.445 31.411 31.823 0.054 0.000 0.646 141 V HN 0.558 nan 8.190 nan 0.000 0.447 142 K N 0.261 120.688 120.400 0.045 0.000 2.026 142 K HA -0.195 4.130 4.320 0.008 0.000 0.208 142 K C 2.213 178.838 176.600 0.041 0.000 1.048 142 K CA 1.643 57.954 56.287 0.040 0.000 0.929 142 K CB -0.363 32.157 32.500 0.034 0.000 0.713 142 K HN 0.419 nan 8.250 nan 0.000 0.439 143 A N 0.665 123.511 122.820 0.044 0.000 1.940 143 A HA -0.115 4.210 4.320 0.008 0.000 0.219 143 A C 2.233 179.847 177.584 0.051 0.000 1.176 143 A CA 1.665 53.730 52.037 0.047 0.000 0.631 143 A CB -0.588 18.442 19.000 0.050 0.000 0.814 143 A HN 0.196 nan 8.150 nan 0.000 0.446 144 V N -0.298 119.647 119.914 0.052 0.000 2.307 144 V HA -0.218 3.907 4.120 0.008 0.000 0.245 144 V C 3.062 179.185 176.094 0.048 0.000 1.045 144 V CA 1.880 64.208 62.300 0.046 0.000 1.024 144 V CB -1.190 30.658 31.823 0.042 0.000 0.651 144 V HN 0.616 nan 8.190 nan 0.000 0.449 145 A N -0.435 122.414 122.820 0.048 0.000 1.902 145 A HA -0.258 4.067 4.320 0.008 0.000 0.217 145 A C 2.165 179.779 177.584 0.051 0.000 1.181 145 A CA 1.964 54.031 52.037 0.050 0.000 0.623 145 A CB -0.491 18.540 19.000 0.050 0.000 0.818 145 A HN 0.628 nan 8.150 nan 0.000 0.443 146 E N -0.371 119.857 120.200 0.046 0.000 2.077 146 E HA -0.125 4.230 4.350 0.008 0.000 0.193 146 E C 2.324 178.960 176.600 0.059 0.000 0.989 146 E CA 0.963 57.387 56.400 0.040 0.000 0.800 146 E CB -0.277 29.442 29.700 0.032 0.000 0.746 146 E HN 0.630 nan 8.360 nan 0.000 0.452 147 A N 1.426 124.297 122.820 0.086 0.000 1.898 147 A HA -0.080 4.245 4.320 0.008 0.000 0.216 147 A C 2.385 180.087 177.584 0.197 0.000 1.181 147 A CA 1.562 53.694 52.037 0.158 0.000 0.620 147 A CB -0.571 18.510 19.000 0.135 0.000 0.819 147 A HN 0.290 nan 8.150 nan 0.000 0.442 148 A N -0.043 122.851 122.820 0.124 0.000 1.902 148 A HA 0.135 4.460 4.320 0.008 0.000 0.217 148 A C 2.499 180.166 177.584 0.138 0.000 1.181 148 A CA 2.142 54.257 52.037 0.129 0.000 0.623 148 A CB -0.998 18.055 19.000 0.088 0.000 0.818 148 A HN 1.041 nan 8.150 nan 0.000 0.443 149 A N -0.151 122.722 122.820 0.087 0.000 1.902 149 A HA -0.166 4.159 4.320 0.008 0.000 0.217 149 A C 2.143 179.746 177.584 0.032 0.000 1.181 149 A CA 1.997 54.064 52.037 0.049 0.000 0.623 149 A CB -0.468 18.535 19.000 0.006 0.000 0.818 149 A HN 0.580 nan 8.150 nan 0.000 0.443 150 K N -1.146 119.255 120.400 0.002 0.000 2.057 150 K HA -0.193 4.132 4.320 0.008 0.000 0.207 150 K C 1.277 177.761 176.600 -0.193 0.000 1.049 150 K CA 1.619 57.833 56.287 -0.122 0.000 0.931 150 K CB -0.258 32.121 32.500 -0.202 0.000 0.714 150 K HN 0.658 nan 8.250 nan 0.000 0.440 151 H N 0.493 119.594 119.070 0.052 0.000 2.529 151 H HA 0.110 4.667 4.556 0.003 0.000 0.277 151 H C -0.190 175.202 175.328 0.107 0.000 1.004 151 H CA 0.293 56.374 56.048 0.055 0.000 1.167 151 H CB 0.468 30.247 29.762 0.030 0.000 1.445 151 H HN 0.319 nan 8.280 nan 0.000 0.554 152 Q N 0.070 120.015 119.800 0.240 0.000 2.463 152 Q HA -0.128 4.217 4.340 0.008 0.000 0.299 152 Q C -0.803 175.480 176.000 0.472 0.000 1.353 152 Q CA 0.146 56.171 55.803 0.369 0.000 0.828 152 Q CB -1.705 27.251 28.738 0.362 0.000 1.157 152 Q HN 0.091 nan 8.270 nan 0.000 0.436 153 V N 0.204 120.327 119.914 0.348 0.000 2.435 153 V HA 0.719 4.844 4.120 0.008 0.000 0.290 153 V C 0.523 176.760 176.094 0.239 0.000 1.030 153 V CA -0.183 62.295 62.300 0.297 0.000 0.881 153 V CB 1.755 33.669 31.823 0.152 0.000 0.983 153 V HN 0.428 nan 8.190 nan 0.000 0.445 154 A N 5.764 128.691 122.820 0.178 0.000 2.340 154 A HA 0.740 5.065 4.320 0.008 0.000 0.268 154 A C -0.449 177.146 177.584 0.018 0.000 1.100 154 A CA -0.363 51.707 52.037 0.055 0.000 0.803 154 A CB 0.276 19.188 19.000 -0.147 0.000 1.043 154 A HN 0.804 nan 8.150 nan 0.000 0.488 155 L N 1.586 122.810 121.223 0.002 0.000 2.309 155 L HA 0.381 4.726 4.340 0.008 0.000 0.282 155 L C 0.582 177.406 176.870 -0.077 0.000 1.036 155 L CA -0.379 54.440 54.840 -0.036 0.000 0.806 155 L CB 1.450 43.498 42.059 -0.019 0.000 1.220 155 L HN 0.877 nan 8.230 nan 0.000 0.429 156 E N 3.266 123.418 120.200 -0.080 0.000 2.313 156 E HA 0.256 4.611 4.350 0.008 0.000 0.276 156 E C -0.965 175.590 176.600 -0.075 0.000 1.031 156 E CA -0.717 55.634 56.400 -0.081 0.000 0.857 156 E CB 1.027 30.706 29.700 -0.036 0.000 1.040 156 E HN 0.318 nan 8.360 nan 0.000 0.408 157 I N 4.637 125.135 120.570 -0.121 0.000 2.307 157 I HA 0.163 4.338 4.170 0.008 0.000 0.289 157 I C -0.035 176.055 176.117 -0.045 0.000 1.021 157 I CA -0.571 60.669 61.300 -0.099 0.000 1.224 157 I CB 0.620 38.510 38.000 -0.183 0.000 1.376 157 I HN 0.484 nan 8.210 nan 0.000 0.470 158 N N 4.958 123.682 118.700 0.040 0.000 2.426 158 N HA 0.095 4.840 4.740 0.008 0.000 0.257 158 N C 0.735 176.308 175.510 0.106 0.000 1.002 158 N CA 0.020 53.132 53.050 0.103 0.000 0.942 158 N CB 0.975 39.570 38.487 0.180 0.000 1.112 158 N HN 0.457 nan 8.380 nan 0.000 0.499 159 N N 1.491 120.275 118.700 0.140 0.000 2.244 159 N HA -0.141 4.604 4.740 0.008 0.000 0.183 159 N C 1.622 177.205 175.510 0.122 0.000 1.016 159 N CA 1.055 54.197 53.050 0.153 0.000 0.866 159 N CB 0.142 38.773 38.487 0.240 0.000 0.980 159 N HN 0.510 nan 8.380 nan 0.000 0.430 160 S N -0.770 115.005 115.700 0.124 0.000 2.400 160 S HA -0.022 4.453 4.470 0.008 0.000 0.232 160 S C 0.891 175.542 174.600 0.085 0.000 1.025 160 S CA 0.498 58.763 58.200 0.107 0.000 0.993 160 S CB -0.391 62.880 63.200 0.118 0.000 0.808 160 S HN 0.330 nan 8.310 nan 0.000 0.478 173 C N 0.935 120.259 119.300 0.040 0.000 2.440 173 C HA 0.049 4.514 4.460 0.008 0.000 0.278 173 C C 2.569 177.569 174.990 0.017 0.000 1.295 173 C CA 0.735 59.769 59.018 0.026 0.000 1.738 173 C CB -0.654 27.100 27.740 0.024 0.000 1.987 173 C HN 0.426 nan 8.230 nan 0.000 0.492 174 R N 0.901 121.416 120.500 0.025 0.000 2.081 174 R HA -0.162 4.183 4.340 0.008 0.000 0.235 174 R C 2.201 178.524 176.300 0.038 0.000 1.131 174 R CA 1.547 57.665 56.100 0.030 0.000 0.960 174 R CB -0.385 29.935 30.300 0.034 0.000 0.856 174 R HN 0.662 nan 8.270 nan 0.000 0.436 175 E N 0.648 120.870 120.200 0.038 0.000 2.077 175 E HA -0.159 4.196 4.350 0.008 0.000 0.193 175 E C 1.855 178.482 176.600 0.045 0.000 0.989 175 E CA 1.193 57.618 56.400 0.042 0.000 0.800 175 E CB 0.179 29.904 29.700 0.041 0.000 0.746 175 E HN 0.103 nan 8.360 nan 0.000 0.452 176 V N 1.281 121.218 119.914 0.038 0.000 2.295 176 V HA -0.273 3.852 4.120 0.008 0.000 0.246 176 V C 2.483 178.598 176.094 0.035 0.000 1.049 176 V CA 1.867 64.186 62.300 0.033 0.000 1.024 176 V CB -0.793 31.041 31.823 0.018 0.000 0.648 176 V HN 0.460 nan 8.190 nan 0.000 0.447 177 A N -0.045 122.785 122.820 0.018 0.000 1.877 177 A HA -0.133 4.192 4.320 0.008 0.000 0.216 177 A C 2.412 180.108 177.584 0.188 0.000 1.186 177 A CA 2.180 54.234 52.037 0.028 0.000 0.620 177 A CB -0.824 18.160 19.000 -0.027 0.000 0.822 177 A HN 0.580 nan 8.150 nan 0.000 0.443 178 A N -0.297 122.600 122.820 0.128 0.000 1.930 178 A HA 0.200 4.525 4.320 0.008 0.000 0.217 178 A C 2.474 180.117 177.584 0.099 0.000 1.175 178 A CA 1.954 54.062 52.037 0.119 0.000 0.627 178 A CB -0.915 18.130 19.000 0.074 0.000 0.815 178 A HN 1.030 nan 8.150 nan 0.000 0.443 179 A N -0.533 122.338 122.820 0.085 0.000 1.902 179 A HA 0.013 4.338 4.320 0.008 0.000 0.217 179 A C 2.209 179.842 177.584 0.083 0.000 1.181 179 A CA 1.763 53.840 52.037 0.067 0.000 0.623 179 A CB -0.847 18.186 19.000 0.056 0.000 0.818 179 A HN 0.376 nan 8.150 nan 0.000 0.443 180 V N 0.212 120.205 119.914 0.132 0.000 2.358 180 V HA -0.238 3.887 4.120 0.008 0.000 0.246 180 V C 2.614 178.810 176.094 0.171 0.000 1.047 180 V CA 2.103 64.506 62.300 0.172 0.000 1.035 180 V CB -0.857 31.102 31.823 0.226 0.000 0.658 180 V HN 0.680 nan 8.190 nan 0.000 0.452 181 R N 0.370 121.000 120.500 0.217 0.000 2.096 181 R HA -0.239 4.106 4.340 0.008 0.000 0.240 181 R C 1.919 178.168 176.300 -0.086 0.000 1.139 181 R CA 2.447 58.501 56.100 -0.078 0.000 0.952 181 R CB -0.384 29.881 30.300 -0.058 0.000 0.854 181 R HN 0.512 nan 8.270 nan 0.000 0.436 182 D N -0.306 120.082 120.400 -0.020 0.000 2.194 182 D HA -0.020 4.625 4.640 0.008 0.000 0.204 182 D C 1.603 177.885 176.300 -0.030 0.000 0.964 182 D CA 1.180 55.161 54.000 -0.031 0.000 0.846 182 D CB -0.057 40.737 40.800 -0.009 0.000 0.962 182 D HN 0.401 nan 8.370 nan 0.000 0.490 183 A N 0.059 122.873 122.820 -0.010 0.000 2.014 183 A HA 0.299 4.624 4.320 0.008 0.000 0.218 183 A C 1.901 179.461 177.584 -0.040 0.000 1.163 183 A CA 1.610 53.640 52.037 -0.012 0.000 0.652 183 A CB -0.244 18.765 19.000 0.015 0.000 0.808 183 A HN 0.288 nan 8.150 nan 0.000 0.449 184 G N -2.533 106.227 108.800 -0.066 0.000 2.159 184 G HA2 0.005 3.970 3.960 0.008 0.000 0.227 184 G HA3 0.005 3.970 3.960 0.008 0.000 0.227 184 G C 0.735 175.536 174.900 -0.165 0.000 0.986 184 G CA 0.354 45.378 45.100 -0.126 0.000 0.651 184 G HN 1.302 nan 8.290 nan 0.000 0.523 185 G N -1.149 107.601 108.800 -0.084 0.000 2.525 185 G HA2 0.493 4.458 3.960 0.008 0.000 0.287 185 G HA3 0.493 4.458 3.960 0.008 0.000 0.287 185 G C -0.079 174.773 174.900 -0.080 0.000 1.350 185 G CA -0.735 44.317 45.100 -0.081 0.000 1.039 185 G HN 0.310 nan 8.290 nan 0.000 0.513 186 W N -0.749 120.558 121.300 0.010 0.000 2.381 186 W HA 0.475 5.139 4.660 0.007 0.000 0.329 186 W C 0.218 176.698 176.519 -0.065 0.000 1.157 186 W CA -0.791 56.527 57.345 -0.045 0.000 1.240 186 W CB 1.654 30.952 29.460 -0.271 0.000 1.199 186 W HN 0.343 nan 8.180 nan 0.000 0.579 187 V N 0.628 120.655 119.914 0.189 0.000 2.547 187 V HA 0.914 5.039 4.120 0.008 0.000 0.299 187 V C -0.230 175.768 176.094 -0.160 0.000 1.040 187 V CA -1.334 60.901 62.300 -0.109 0.000 0.913 187 V CB 0.889 32.425 31.823 -0.478 0.000 0.992 187 V HN 0.646 nan 8.190 nan 0.000 0.449 188 A N 5.059 127.753 122.820 -0.209 0.000 2.342 188 A HA 0.855 5.180 4.320 0.008 0.000 0.323 188 A C -0.574 176.831 177.584 -0.297 0.000 1.125 188 A CA -0.799 51.088 52.037 -0.251 0.000 0.785 188 A CB 1.012 19.893 19.000 -0.197 0.000 1.221 188 A HN 0.962 nan 8.150 nan 0.000 0.463 189 L N 2.045 123.006 121.223 -0.437 0.000 2.312 189 L HA 0.692 5.037 4.340 0.008 0.000 0.281 189 L C 0.676 177.306 176.870 -0.399 0.000 1.070 189 L CA -0.314 54.150 54.840 -0.627 0.000 0.805 189 L CB 1.703 42.956 42.059 -1.343 0.000 1.174 189 L HN 0.812 nan 8.230 nan 0.000 0.434 190 G N -0.211 108.514 108.800 -0.126 0.000 2.701 190 G HA2 0.373 4.338 3.960 0.008 0.000 0.300 190 G HA3 0.373 4.338 3.960 0.008 0.000 0.300 190 G C 0.305 175.386 174.900 0.303 0.000 1.410 190 G CA -0.074 45.140 45.100 0.191 0.000 1.014 190 G HN 0.629 nan 8.290 nan 0.000 0.509 191 S N 1.028 116.964 115.700 0.393 0.000 2.461 191 S HA 0.005 4.480 4.470 0.008 0.000 0.228 191 S C 1.044 175.722 174.600 0.130 0.000 1.005 191 S CA 1.107 59.467 58.200 0.267 0.000 0.942 191 S CB -0.041 63.263 63.200 0.173 0.000 0.776 191 S HN 0.851 nan 8.310 nan 0.000 0.514 192 D N 1.116 121.502 120.400 -0.022 0.000 2.772 192 D HA -0.146 4.499 4.640 0.008 0.000 0.233 192 D C -0.827 175.605 176.300 0.219 0.000 1.143 192 D CA 0.546 54.434 54.000 -0.187 0.000 0.700 192 D CB -1.901 38.802 40.800 -0.162 0.000 1.076 192 D HN 0.454 nan 8.370 nan 0.000 0.430 193 S N -0.426 115.401 115.700 0.211 0.000 2.549 193 S HA 0.081 4.556 4.470 0.008 0.000 0.286 193 S C 0.932 175.771 174.600 0.398 0.000 1.314 193 S CA -0.149 58.240 58.200 0.314 0.000 1.062 193 S CB 0.700 64.077 63.200 0.294 0.000 0.865 193 S HN 0.343 nan 8.310 nan 0.000 0.498 194 H N 0.202 119.444 119.070 0.287 0.000 2.755 194 H HA 0.232 4.793 4.556 0.008 0.000 0.273 194 H C 0.942 176.479 175.328 0.349 0.000 1.055 194 H CA 0.378 56.606 56.048 0.300 0.000 1.191 194 H CB 0.563 30.472 29.762 0.246 0.000 1.536 194 H HN 0.646 nan 8.280 nan 0.000 0.529 195 T N -3.387 111.394 114.554 0.378 0.000 2.906 195 T HA 0.617 4.972 4.350 0.008 0.000 0.295 195 T C 1.152 175.818 174.700 -0.057 0.000 1.075 195 T CA -0.408 61.796 62.100 0.175 0.000 1.005 195 T CB 1.991 71.031 68.868 0.286 0.000 1.136 195 T HN 0.009 nan 8.240 nan 0.000 0.498 196 A N 0.660 123.128 122.820 -0.588 0.000 2.168 196 A HA 0.217 4.542 4.320 0.008 0.000 0.215 196 A C 1.477 178.798 177.584 -0.437 0.000 1.152 196 A CA 0.486 52.065 52.037 -0.764 0.000 0.716 196 A CB -1.147 17.123 19.000 -1.216 0.000 0.794 196 A HN 0.778 nan 8.150 nan 0.000 0.465 197 F N 0.790 120.673 119.950 -0.113 0.000 2.333 197 F HA -0.102 4.430 4.527 0.008 0.000 0.300 197 F C 2.468 178.245 175.800 -0.039 0.000 1.083 197 F CA 1.655 59.613 58.000 -0.071 0.000 1.395 197 F CB -0.557 38.409 39.000 -0.057 0.000 1.056 197 F HN 0.327 nan 8.300 nan 0.000 0.529 198 T N -3.237 111.394 114.554 0.129 0.000 3.145 198 T HA 0.183 4.538 4.350 0.008 0.000 0.255 198 T C 0.657 175.370 174.700 0.022 0.000 1.039 198 T CA -0.311 61.838 62.100 0.082 0.000 0.928 198 T CB -0.427 68.509 68.868 0.114 0.000 1.029 198 T HN 0.085 nan 8.240 nan 0.000 0.554 199 M N 2.050 121.657 119.600 0.011 0.000 2.260 199 M HA 0.323 4.808 4.480 0.008 0.000 0.348 199 M C 1.460 177.669 176.300 -0.151 0.000 1.342 199 M CA 1.784 57.073 55.300 -0.019 0.000 1.040 199 M CB -0.107 32.488 32.600 -0.008 0.000 1.810 199 M HN 0.647 nan 8.290 nan 0.000 0.453 200 G N 3.380 112.005 108.800 -0.293 0.000 2.184 200 G HA2 -0.251 3.714 3.960 0.008 0.000 0.264 200 G HA3 -0.251 3.714 3.960 0.008 0.000 0.264 200 G C -0.240 174.052 174.900 -1.014 0.000 0.975 200 G CA 0.344 45.045 45.100 -0.665 0.000 0.642 200 G HN 0.770 nan 8.290 nan 0.000 0.536 201 E N -0.145 119.682 120.200 -0.622 0.000 2.052 201 E HA 0.491 4.846 4.350 0.008 0.000 0.283 201 E C -0.104 176.347 176.600 -0.249 0.000 1.071 201 E CA -0.521 55.666 56.400 -0.356 0.000 0.851 201 E CB 0.166 29.799 29.700 -0.112 0.000 1.066 201 E HN 0.254 nan 8.360 nan 0.000 0.396 202 F N 1.267 121.258 119.950 0.068 0.000 2.724 202 F HA 0.187 4.720 4.527 0.009 0.000 0.310 202 F C 1.341 177.172 175.800 0.051 0.000 1.107 202 F CA -0.549 57.480 58.000 0.049 0.000 1.218 202 F CB 0.064 39.087 39.000 0.038 0.000 1.042 202 F HN 0.373 nan 8.300 nan 0.000 0.540 203 E N 1.181 121.495 120.200 0.191 0.000 2.086 203 E HA -0.271 4.084 4.350 0.008 0.000 0.205 203 E C 1.589 178.262 176.600 0.121 0.000 1.027 203 E CA 2.256 58.739 56.400 0.139 0.000 0.830 203 E CB -0.245 29.509 29.700 0.088 0.000 0.751 203 E HN 0.530 nan 8.360 nan 0.000 0.456 204 E N 0.289 120.555 120.200 0.110 0.000 2.150 204 E HA -0.152 4.203 4.350 0.008 0.000 0.193 204 E C 2.352 178.996 176.600 0.073 0.000 0.985 204 E CA 1.059 57.509 56.400 0.084 0.000 0.814 204 E CB -0.263 29.483 29.700 0.076 0.000 0.752 204 E HN 0.321 nan 8.360 nan 0.000 0.466 205 C N 1.195 120.549 119.300 0.089 0.000 2.429 205 C HA -0.087 4.378 4.460 0.008 0.000 0.277 205 C C 2.684 177.673 174.990 -0.002 0.000 1.262 205 C CA 0.449 59.479 59.018 0.019 0.000 1.733 205 C CB -0.986 26.736 27.740 -0.029 0.000 2.010 205 C HN 0.371 nan 8.230 nan 0.000 0.483 206 L N 0.429 121.685 121.223 0.055 0.000 2.141 206 L HA -0.148 4.197 4.340 0.008 0.000 0.209 206 L C 2.528 179.438 176.870 0.067 0.000 1.094 206 L CA 1.429 56.310 54.840 0.069 0.000 0.763 206 L CB -0.571 41.581 42.059 0.155 0.000 0.908 206 L HN 0.355 nan 8.230 nan 0.000 0.437 207 K N 0.350 120.789 120.400 0.064 0.000 2.057 207 K HA -0.102 4.223 4.320 0.008 0.000 0.206 207 K C 2.055 178.682 176.600 0.045 0.000 1.050 207 K CA 1.232 57.553 56.287 0.057 0.000 0.935 207 K CB -0.113 32.419 32.500 0.054 0.000 0.715 207 K HN 0.174 nan 8.250 nan 0.000 0.439 208 I N 0.896 121.484 120.570 0.030 0.000 2.179 208 I HA -0.306 3.869 4.170 0.008 0.000 0.242 208 I C 1.995 178.125 176.117 0.022 0.000 1.088 208 I CA 1.248 62.559 61.300 0.019 0.000 1.357 208 I CB -0.180 37.819 38.000 -0.002 0.000 1.051 208 I HN 0.134 nan 8.210 nan 0.000 0.409 209 L N 0.086 121.311 121.223 0.004 0.000 2.083 209 L HA -0.243 4.102 4.340 0.008 0.000 0.209 209 L C 2.152 179.089 176.870 0.112 0.000 1.083 209 L CA 1.534 56.395 54.840 0.036 0.000 0.752 209 L CB -0.617 41.427 42.059 -0.025 0.000 0.899 209 L HN 0.296 nan 8.230 nan 0.000 0.433 210 D N 0.079 120.532 120.400 0.088 0.000 2.149 210 D HA -0.135 4.510 4.640 0.008 0.000 0.201 210 D C 2.164 178.509 176.300 0.074 0.000 0.972 210 D CA 1.076 55.130 54.000 0.089 0.000 0.835 210 D CB 0.169 41.016 40.800 0.079 0.000 0.966 210 D HN 0.212 nan 8.370 nan 0.000 0.476 211 A N 0.035 122.893 122.820 0.063 0.000 2.076 211 A HA -0.085 4.240 4.320 0.008 0.000 0.220 211 A C 2.027 179.647 177.584 0.060 0.000 1.160 211 A CA 1.737 53.807 52.037 0.054 0.000 0.653 211 A CB -0.557 18.470 19.000 0.045 0.000 0.801 211 A HN 0.435 nan 8.150 nan 0.000 0.455 212 V N -3.944 116.019 119.914 0.082 0.000 3.319 212 V HA 0.203 4.328 4.120 0.008 0.000 0.317 212 V C -0.388 175.764 176.094 0.096 0.000 1.411 212 V CA 0.190 62.545 62.300 0.091 0.000 1.112 212 V CB -0.732 31.162 31.823 0.119 0.000 1.031 212 V HN 0.492 nan 8.190 nan 0.000 0.448 213 D N 0.128 120.583 120.400 0.092 0.000 2.686 213 D HA -0.278 4.367 4.640 0.008 0.000 0.235 213 D C -0.138 176.211 176.300 0.081 0.000 1.160 213 D CA 0.849 54.894 54.000 0.075 0.000 0.645 213 D CB -1.475 39.344 40.800 0.032 0.000 1.039 213 D HN 0.629 nan 8.370 nan 0.000 0.423 214 F N 1.474 121.430 119.950 0.010 0.000 2.572 214 F HA 0.185 4.717 4.527 0.007 0.000 0.370 214 F C -1.498 174.308 175.800 0.010 0.000 1.103 214 F CA -1.449 56.553 58.000 0.002 0.000 1.286 214 F CB 0.604 39.601 39.000 -0.005 0.000 1.105 214 F HN -0.155 nan 8.300 nan 0.000 0.583 215 P HA 0.138 nan 4.420 nan 0.000 0.271 215 P C -2.359 174.942 177.300 0.003 0.000 1.233 215 P CA -1.335 61.617 63.100 -0.246 0.000 0.764 215 P CB 0.643 32.105 31.700 -0.397 0.000 0.825 216 P HA -0.191 nan 4.420 nan 0.000 0.219 216 P C 1.291 178.712 177.300 0.202 0.000 1.146 216 P CA 1.403 64.635 63.100 0.219 0.000 0.808 216 P CB -0.104 31.703 31.700 0.179 0.000 0.779 217 E N -0.471 119.790 120.200 0.101 0.000 2.333 217 E HA -0.139 4.216 4.350 0.008 0.000 0.198 217 E C 1.074 177.748 176.600 0.124 0.000 1.007 217 E CA 0.976 57.431 56.400 0.090 0.000 0.845 217 E CB -0.571 29.127 29.700 -0.002 0.000 0.766 217 E HN 0.277 nan 8.360 nan 0.000 0.507 218 R N 0.621 121.201 120.500 0.132 0.000 2.586 218 R HA 0.394 4.739 4.340 0.008 0.000 0.336 218 R C 0.210 176.842 176.300 0.554 0.000 1.060 218 R CA -0.228 55.983 56.100 0.185 0.000 1.079 218 R CB 0.210 30.473 30.300 -0.061 0.000 1.317 218 R HN 0.182 nan 8.270 nan 0.000 0.568 219 I N 1.499 122.331 120.570 0.436 0.000 2.304 219 I HA 0.108 4.283 4.170 0.008 0.000 0.291 219 I C 1.546 177.742 176.117 0.132 0.000 1.018 219 I CA -0.313 61.106 61.300 0.198 0.000 1.260 219 I CB 1.473 39.501 38.000 0.046 0.000 1.390 219 I HN -0.081 nan 8.210 nan 0.000 0.475 220 L N 5.306 126.501 121.223 -0.047 0.000 2.131 220 L HA -0.182 4.163 4.340 0.008 0.000 0.210 220 L C 1.552 178.353 176.870 -0.116 0.000 1.092 220 L CA 1.413 56.108 54.840 -0.242 0.000 0.759 220 L CB -0.392 41.365 42.059 -0.503 0.000 0.903 220 L HN 0.674 nan 8.230 nan 0.000 0.435 221 N N -1.066 117.575 118.700 -0.099 0.000 2.521 221 N HA -0.077 4.668 4.740 0.008 0.000 0.188 221 N C 1.633 177.310 175.510 0.278 0.000 1.146 221 N CA 0.238 53.299 53.050 0.018 0.000 0.893 221 N CB -0.138 38.288 38.487 -0.102 0.000 0.975 221 N HN 0.033 nan 8.380 nan 0.000 0.451 222 V N -0.256 119.855 119.914 0.328 0.000 2.324 222 V HA -0.167 3.958 4.120 0.008 0.000 0.250 222 V C 1.026 177.221 176.094 0.170 0.000 1.060 222 V CA 1.655 64.169 62.300 0.357 0.000 1.042 222 V CB -0.548 31.439 31.823 0.275 0.000 0.650 222 V HN 0.581 nan 8.190 nan 0.000 0.450 223 S N -3.598 112.169 115.700 0.113 0.000 2.550 223 S HA 0.466 4.941 4.470 0.008 0.000 0.270 223 S C -2.352 172.263 174.600 0.025 0.000 1.145 223 S CA -1.034 57.202 58.200 0.061 0.000 0.852 223 S CB 1.767 64.996 63.200 0.048 0.000 1.119 223 S HN -0.055 nan 8.310 nan 0.000 0.465 224 P HA -0.115 nan 4.420 nan 0.000 0.216 224 P C 1.577 178.856 177.300 -0.035 0.000 1.153 224 P CA 1.188 64.258 63.100 -0.051 0.000 0.858 224 P CB 0.048 31.695 31.700 -0.089 0.000 0.789 225 R N 0.023 120.520 120.500 -0.005 0.000 2.096 225 R HA -0.085 4.260 4.340 0.008 0.000 0.235 225 R C 2.370 178.682 176.300 0.020 0.000 1.127 225 R CA 1.503 57.612 56.100 0.015 0.000 0.968 225 R CB -0.966 29.352 30.300 0.029 0.000 0.861 225 R HN 0.003 nan 8.270 nan 0.000 0.440 226 R N -0.189 120.322 120.500 0.019 0.000 2.073 226 R HA -0.086 4.259 4.340 0.008 0.000 0.234 226 R C 2.037 178.297 176.300 -0.067 0.000 1.134 226 R CA 1.523 57.629 56.100 0.010 0.000 0.952 226 R CB -0.490 29.829 30.300 0.032 0.000 0.850 226 R HN 0.310 nan 8.270 nan 0.000 0.433 227 L N 1.277 122.451 121.223 -0.080 0.000 2.017 227 L HA -0.159 4.186 4.340 0.008 0.000 0.208 227 L C 2.041 178.900 176.870 -0.018 0.000 1.073 227 L CA 1.741 56.525 54.840 -0.094 0.000 0.745 227 L CB -0.748 41.259 42.059 -0.088 0.000 0.894 227 L HN 0.364 nan 8.230 nan 0.000 0.432 228 L N 0.025 121.240 121.223 -0.014 0.000 2.093 228 L HA -0.219 4.126 4.340 0.008 0.000 0.208 228 L C 2.341 179.213 176.870 0.004 0.000 1.085 228 L CA 0.958 55.802 54.840 0.007 0.000 0.755 228 L CB -0.715 41.374 42.059 0.049 0.000 0.904 228 L HN 0.335 nan 8.230 nan 0.000 0.435 229 N N 0.030 118.744 118.700 0.023 0.000 2.166 229 N HA -0.225 4.520 4.740 0.008 0.000 0.186 229 N C 1.671 177.208 175.510 0.046 0.000 1.019 229 N CA 1.277 54.351 53.050 0.041 0.000 0.856 229 N CB -0.371 38.160 38.487 0.073 0.000 0.993 229 N HN 0.258 nan 8.380 nan 0.000 0.426 230 F N 1.625 121.487 119.950 -0.146 0.000 2.102 230 F HA -0.040 4.491 4.527 0.007 0.000 0.298 230 F C 1.997 177.714 175.800 -0.138 0.000 1.105 230 F CA 1.097 58.975 58.000 -0.202 0.000 1.239 230 F CB -0.486 38.201 39.000 -0.522 0.000 0.991 230 F HN -0.064 nan 8.300 nan 0.000 0.474 231 L N 0.147 121.141 121.223 -0.382 0.000 2.083 231 L HA -0.205 4.140 4.340 0.008 0.000 0.209 231 L C 2.434 179.131 176.870 -0.289 0.000 1.083 231 L CA 1.754 56.298 54.840 -0.494 0.000 0.752 231 L CB -0.843 41.011 42.059 -0.343 0.000 0.899 231 L HN 0.223 nan 8.230 nan 0.000 0.433 232 E N -0.070 120.035 120.200 -0.158 0.000 2.077 232 E HA -0.201 4.154 4.350 0.008 0.000 0.193 232 E C 2.309 178.857 176.600 -0.087 0.000 0.989 232 E CA 1.523 57.869 56.400 -0.090 0.000 0.800 232 E CB -0.079 29.598 29.700 -0.039 0.000 0.746 232 E HN 0.515 nan 8.360 nan 0.000 0.452 233 S N 0.760 116.408 115.700 -0.088 0.000 2.419 233 S HA -0.099 4.376 4.470 0.008 0.000 0.233 233 S C 1.798 176.344 174.600 -0.090 0.000 1.016 233 S CA 0.664 58.835 58.200 -0.048 0.000 0.974 233 S CB -0.044 63.176 63.200 0.034 0.000 0.786 233 S HN 0.076 nan 8.310 nan 0.000 0.492 234 R N 0.823 121.206 120.500 -0.196 0.000 2.310 234 R HA 0.264 4.609 4.340 0.008 0.000 0.202 234 R C 1.597 177.845 176.300 -0.086 0.000 0.933 234 R CA 0.713 56.719 56.100 -0.157 0.000 1.054 234 R CB -0.254 29.905 30.300 -0.234 0.000 0.985 234 R HN 0.692 nan 8.270 nan 0.000 0.489 235 G N 0.345 109.097 108.800 -0.080 0.000 2.227 235 G HA2 -0.204 3.761 3.960 0.008 0.000 0.168 235 G HA3 -0.204 3.761 3.960 0.008 0.000 0.168 235 G C 0.106 174.975 174.900 -0.051 0.000 1.006 235 G CA -0.141 44.924 45.100 -0.058 0.000 0.684 235 G HN 0.256 nan 8.290 nan 0.000 0.489 236 M N 2.231 121.796 119.600 -0.059 0.000 2.217 236 M HA 0.619 5.104 4.480 0.008 0.000 0.352 236 M C 0.918 177.188 176.300 -0.050 0.000 1.376 236 M CA 0.176 55.444 55.300 -0.053 0.000 1.107 236 M CB 0.705 33.258 32.600 -0.078 0.000 1.723 236 M HN 0.630 nan 8.290 nan 0.000 0.461 237 A N 7.188 129.980 122.820 -0.045 0.000 2.511 237 A HA 0.413 4.738 4.320 0.008 0.000 0.242 237 A C -2.431 175.124 177.584 -0.048 0.000 1.069 237 A CA -1.100 50.911 52.037 -0.044 0.000 0.763 237 A CB -0.805 18.169 19.000 -0.044 0.000 1.001 237 A HN 0.612 nan 8.150 nan 0.000 0.498 238 P HA 0.149 nan 4.420 nan 0.000 0.266 238 P C -0.710 176.551 177.300 -0.065 0.000 1.195 238 P CA 0.352 63.431 63.100 -0.034 0.000 0.768 238 P CB 0.307 31.996 31.700 -0.020 0.000 0.838 239 I N 2.117 122.640 120.570 -0.080 0.000 2.307 239 I HA 0.178 4.353 4.170 0.008 0.000 0.287 239 I C 1.438 177.458 176.117 -0.161 0.000 1.054 239 I CA -0.350 60.825 61.300 -0.208 0.000 1.218 239 I CB 1.025 38.770 38.000 -0.425 0.000 1.398 239 I HN 0.402 nan 8.210 nan 0.000 0.475 240 A N 4.756 127.498 122.820 -0.129 0.000 1.940 240 A HA -0.194 4.131 4.320 0.008 0.000 0.219 240 A C 1.959 179.512 177.584 -0.052 0.000 1.176 240 A CA 1.618 53.614 52.037 -0.067 0.000 0.631 240 A CB -0.313 18.652 19.000 -0.059 0.000 0.814 240 A HN 0.734 nan 8.150 nan 0.000 0.446 241 E N -1.038 119.080 120.200 -0.136 0.000 2.401 241 E HA -0.097 4.258 4.350 0.008 0.000 0.199 241 E C 0.693 177.370 176.600 0.128 0.000 1.023 241 E CA 0.757 57.113 56.400 -0.073 0.000 0.859 241 E CB -0.195 29.403 29.700 -0.170 0.000 0.780 241 E HN 0.661 nan 8.360 nan 0.000 0.523 242 F N -0.589 119.351 119.950 -0.017 0.000 2.695 242 F HA 0.425 4.956 4.527 0.008 0.000 0.303 242 F C 1.861 177.655 175.800 -0.010 0.000 1.091 242 F CA -0.609 57.380 58.000 -0.017 0.000 1.300 242 F CB -0.733 38.251 39.000 -0.026 0.000 1.071 242 F HN -0.026 nan 8.300 nan 0.000 0.578 243 A N 0.180 123.093 122.820 0.156 0.000 1.954 243 A HA -0.311 4.014 4.320 0.008 0.000 0.222 243 A C 1.973 179.599 177.584 0.071 0.000 1.199 243 A CA 2.621 54.712 52.037 0.090 0.000 0.657 243 A CB -0.765 18.267 19.000 0.053 0.000 0.823 243 A HN 0.287 nan 8.150 nan 0.000 0.463 244 D N -1.577 118.866 120.400 0.072 0.000 2.339 244 D HA 0.226 4.871 4.640 0.008 0.000 0.217 244 D C 0.661 176.983 176.300 0.036 0.000 1.050 244 D CA -0.102 53.927 54.000 0.048 0.000 0.856 244 D CB -0.046 40.780 40.800 0.044 0.000 0.922 244 D HN 0.452 nan 8.370 nan 0.000 0.518 245 L N 0.000 121.244 121.223 0.035 0.000 2.949 245 L HA 0.000 4.345 4.340 0.008 0.000 0.249 245 L CA 0.000 54.835 54.840 -0.009 0.000 0.813 245 L CB 0.000 42.009 42.059 -0.083 0.000 0.961 245 L HN 0.000 nan 8.230 nan 0.000 0.502