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 2wwq_1_G DATA FIRST_RESID 1 DATA SEQUENCE SRVAKAPXVV PAGVDVKING QVITIKGKNG ELTRTLNDAV EVKHADNTLT DATA SEQUENCE FGPRDGYADG WAQAGTARAL LNSMVIGVTE GFTKKLQLVG VGYRAAVKGN DATA SEQUENCE VINLSLGFSH PVDHQLPAGI TAECPTQTEI VLKGADKQVI GQVAADLRAY DATA SEQUENCE RRPEPYKGKG VRYADEVVRT KEAKKK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.550 174.600 -0.084 0.000 1.055 1 S CA 0.000 58.125 58.200 -0.125 0.000 1.107 1 S CB 0.000 63.088 63.200 -0.186 0.000 0.593 2 R N 0.310 120.760 120.500 -0.085 0.000 1.789 2 R HA -0.276 4.064 4.340 0.000 0.000 0.113 2 R C 1.848 178.122 176.300 -0.044 0.000 0.946 2 R CA 2.646 58.712 56.100 -0.057 0.000 1.115 2 R CB -3.034 27.245 30.300 -0.035 0.000 0.510 2 R HN 0.858 nan 8.270 nan 0.000 0.457 3 V N -1.500 118.403 119.914 -0.017 0.000 2.343 3 V HA 0.043 4.163 4.120 0.000 0.000 0.247 3 V C 2.295 178.399 176.094 0.016 0.000 1.051 3 V CA 2.570 64.873 62.300 0.005 0.000 1.036 3 V CB -1.163 30.675 31.823 0.026 0.000 0.654 3 V HN 0.563 nan 8.190 nan 0.000 0.451 4 A N -0.580 122.254 122.820 0.022 0.000 2.264 4 A HA 0.074 4.394 4.320 0.000 0.000 0.207 4 A C 1.758 179.337 177.584 -0.007 0.000 1.196 4 A CA 1.004 53.087 52.037 0.077 0.000 0.778 4 A CB -0.306 18.757 19.000 0.106 0.000 0.779 4 A HN 0.542 nan 8.150 nan 0.000 0.483 5 K N -1.411 118.946 120.400 -0.071 0.000 2.585 5 K HA 0.285 4.605 4.320 0.000 0.000 0.210 5 K C 0.131 176.690 176.600 -0.068 0.000 1.294 5 K CA 0.514 56.733 56.287 -0.113 0.000 1.025 5 K CB 0.231 32.618 32.500 -0.189 0.000 1.076 5 K HN 0.295 nan 8.250 nan 0.000 0.613 6 A N 4.029 126.820 122.820 -0.048 0.000 2.363 6 A HA 0.483 4.803 4.320 0.000 0.000 0.270 6 A C -1.987 175.565 177.584 -0.054 0.000 1.121 6 A CA -0.815 51.198 52.037 -0.041 0.000 0.800 6 A CB -0.006 18.980 19.000 -0.024 0.000 1.052 6 A HN -0.066 nan 8.150 nan 0.000 0.493 10 V N 6.723 126.652 119.914 0.025 0.000 2.483 10 V HA 0.589 4.709 4.120 0.000 0.000 0.297 10 V C -1.893 174.217 176.094 0.027 0.000 1.027 10 V CA -1.263 61.061 62.300 0.040 0.000 0.855 10 V CB 2.333 34.195 31.823 0.066 0.000 0.995 10 V HN 0.749 nan 8.190 nan 0.000 0.424 11 P HA 0.316 nan 4.420 nan 0.000 0.289 11 P C 0.162 177.475 177.300 0.022 0.000 1.299 11 P CA -0.381 62.728 63.100 0.015 0.000 0.766 11 P CB 1.336 33.043 31.700 0.011 0.000 1.226 12 A N -0.689 122.141 122.820 0.016 0.000 2.345 12 A HA 0.294 4.614 4.320 0.000 0.000 0.225 12 A C 1.912 179.506 177.584 0.016 0.000 1.243 12 A CA 0.647 52.696 52.037 0.020 0.000 0.875 12 A CB -1.309 17.701 19.000 0.015 0.000 0.929 12 A HN 0.613 nan 8.150 nan 0.000 0.502 13 G N -0.328 108.479 108.800 0.012 0.000 2.598 13 G HA2 0.247 4.207 3.960 0.000 0.000 0.215 13 G HA3 0.247 4.207 3.960 0.000 0.000 0.215 13 G C 0.749 175.656 174.900 0.012 0.000 1.131 13 G CA 1.431 46.536 45.100 0.008 0.000 0.785 13 G HN 1.016 nan 8.290 nan 0.000 0.539 14 V N -3.274 116.652 119.914 0.020 0.000 3.069 14 V HA 0.871 4.991 4.120 0.000 0.000 0.312 14 V C -1.578 174.535 176.094 0.031 0.000 1.369 14 V CA -1.077 61.236 62.300 0.022 0.000 1.047 14 V CB 1.832 33.670 31.823 0.025 0.000 1.098 14 V HN -0.030 nan 8.190 nan 0.000 0.473 15 D N -1.814 118.606 120.400 0.033 0.000 2.599 15 D HA 0.732 5.372 4.640 0.000 0.000 0.252 15 D C -1.342 174.979 176.300 0.035 0.000 1.232 15 D CA 0.186 54.206 54.000 0.035 0.000 0.819 15 D CB 2.442 43.256 40.800 0.023 0.000 1.401 15 D HN 1.282 nan 8.370 nan 0.000 0.429 16 V N -1.274 118.656 119.914 0.028 0.000 3.078 16 V HA 0.716 4.836 4.120 0.000 0.000 0.311 16 V C -1.163 174.923 176.094 -0.012 0.000 1.138 16 V CA -0.822 61.489 62.300 0.018 0.000 1.007 16 V CB 2.111 33.955 31.823 0.035 0.000 1.045 16 V HN 0.532 nan 8.190 nan 0.000 0.432 17 K N 2.852 123.240 120.400 -0.019 0.000 2.646 17 K HA 0.585 4.905 4.320 0.000 0.000 0.210 17 K C -0.944 175.630 176.600 -0.042 0.000 1.020 17 K CA -0.522 55.745 56.287 -0.032 0.000 1.040 17 K CB 1.160 33.649 32.500 -0.019 0.000 1.253 17 K HN 0.768 nan 8.250 nan 0.000 0.532 18 I N 2.096 122.617 120.570 -0.081 0.000 2.692 18 I HA 0.043 4.213 4.170 0.000 0.000 0.284 18 I C 0.134 176.219 176.117 -0.053 0.000 1.159 18 I CA 0.123 61.372 61.300 -0.086 0.000 1.423 18 I CB 0.481 38.374 38.000 -0.178 0.000 1.380 18 I HN 0.523 nan 8.210 nan 0.000 0.580 19 N N 1.886 120.566 118.700 -0.033 0.000 2.732 19 N HA 0.422 5.162 4.740 0.000 0.000 0.259 19 N C 0.388 175.885 175.510 -0.021 0.000 1.402 19 N CA -0.475 52.558 53.050 -0.028 0.000 0.829 19 N CB 1.693 40.163 38.487 -0.028 0.000 1.495 19 N HN 0.610 nan 8.380 nan 0.000 0.511 20 G N -0.670 108.118 108.800 -0.019 0.000 3.141 20 G HA2 -0.011 3.949 3.960 0.000 0.000 0.218 20 G HA3 -0.011 3.949 3.960 0.000 0.000 0.218 20 G C 0.300 175.185 174.900 -0.026 0.000 1.170 20 G CA 0.261 45.353 45.100 -0.014 0.000 0.769 20 G HN 0.519 nan 8.290 nan 0.000 0.546 21 Q N -1.055 118.723 119.800 -0.037 0.000 1.818 21 Q HA 0.136 4.476 4.340 0.000 0.000 0.183 21 Q C -0.423 175.540 176.000 -0.061 0.000 0.734 21 Q CA 0.199 55.972 55.803 -0.050 0.000 0.833 21 Q CB 0.192 28.907 28.738 -0.038 0.000 1.217 21 Q HN 0.181 nan 8.270 nan 0.000 0.401 22 V N 2.581 122.462 119.914 -0.055 0.000 2.914 22 V HA 0.569 4.689 4.120 0.000 0.000 0.314 22 V C 0.070 176.127 176.094 -0.060 0.000 1.084 22 V CA -1.087 61.175 62.300 -0.062 0.000 0.963 22 V CB 2.165 33.961 31.823 -0.046 0.000 1.025 22 V HN 0.284 nan 8.190 nan 0.000 0.432 23 I N 0.036 120.563 120.570 -0.072 0.000 2.307 23 I HA 0.517 4.687 4.170 0.000 0.000 0.287 23 I C -0.149 175.958 176.117 -0.017 0.000 1.054 23 I CA -0.035 61.242 61.300 -0.038 0.000 1.218 23 I CB 0.641 38.603 38.000 -0.062 0.000 1.398 23 I HN 0.441 nan 8.210 nan 0.000 0.475 24 T N 7.433 121.984 114.554 -0.006 0.000 2.795 24 T HA 0.492 4.842 4.350 0.000 0.000 0.282 24 T C 0.172 174.881 174.700 0.015 0.000 0.980 24 T CA -0.412 61.688 62.100 -0.001 0.000 1.012 24 T CB 1.737 70.600 68.868 -0.008 0.000 0.936 24 T HN 0.545 nan 8.240 nan 0.000 0.457 25 I N 1.621 122.205 120.570 0.023 0.000 2.676 25 I HA 0.807 4.978 4.170 0.000 0.000 0.309 25 I C -0.671 175.459 176.117 0.021 0.000 0.990 25 I CA -1.118 60.201 61.300 0.031 0.000 1.168 25 I CB 1.561 39.587 38.000 0.043 0.000 1.343 25 I HN 0.757 nan 8.210 nan 0.000 0.482 26 K N 3.252 123.665 120.400 0.020 0.000 2.555 26 K HA 0.919 5.239 4.320 0.000 0.000 0.279 26 K C -0.535 176.075 176.600 0.016 0.000 0.986 26 K CA -0.675 55.621 56.287 0.015 0.000 0.880 26 K CB 2.060 34.565 32.500 0.009 0.000 1.474 26 K HN 1.132 nan 8.250 nan 0.000 0.433 27 G N 0.491 109.299 108.800 0.013 0.000 2.398 27 G HA2 0.172 4.132 3.960 0.000 0.000 0.251 27 G HA3 0.172 4.132 3.960 0.000 0.000 0.251 27 G C -1.998 172.907 174.900 0.009 0.000 1.277 27 G CA -0.591 44.515 45.100 0.011 0.000 0.927 27 G HN 0.874 nan 8.290 nan 0.000 0.477 28 K N -0.662 119.742 120.400 0.007 0.000 2.328 28 K HA 0.766 5.086 4.320 0.000 0.000 0.246 28 K C 0.051 176.653 176.600 0.003 0.000 0.955 28 K CA -0.416 55.874 56.287 0.005 0.000 0.817 28 K CB 1.796 34.297 32.500 0.002 0.000 1.208 28 K HN 0.639 nan 8.250 nan 0.000 0.432 29 N N -0.329 118.373 118.700 0.003 0.000 3.076 29 N HA -0.110 4.630 4.740 0.000 0.000 0.234 29 N C -0.147 175.367 175.510 0.008 0.000 0.996 29 N CA 1.009 54.059 53.050 -0.000 0.000 0.944 29 N CB -1.504 36.975 38.487 -0.013 0.000 1.093 29 N HN 1.266 nan 8.380 nan 0.000 0.546 30 G N 0.347 109.155 108.800 0.014 0.000 2.479 30 G HA2 0.281 4.241 3.960 0.000 0.000 0.686 30 G HA3 0.281 4.241 3.960 0.000 0.000 0.686 30 G C -1.034 173.878 174.900 0.021 0.000 1.295 30 G CA 0.316 45.430 45.100 0.022 0.000 0.922 30 G HN 0.716 nan 8.290 nan 0.000 0.582 31 E N -1.869 118.346 120.200 0.026 0.000 2.230 31 E HA 0.577 4.927 4.350 0.000 0.000 0.261 31 E C -0.561 176.053 176.600 0.024 0.000 1.392 31 E CA -0.617 55.797 56.400 0.024 0.000 0.914 31 E CB 0.605 30.315 29.700 0.017 0.000 1.495 31 E HN 2.365 nan 8.360 nan 0.000 0.426 32 L N -0.827 120.408 121.223 0.019 0.000 0.604 32 L HA -0.040 4.300 4.340 0.000 0.000 0.358 32 L C -1.668 175.211 176.870 0.015 0.000 1.004 32 L CA 1.191 56.039 54.840 0.013 0.000 1.222 32 L CB -0.160 41.905 42.059 0.010 0.000 0.183 32 L HN 0.885 nan 8.230 nan 0.000 0.139 33 T N 5.064 119.622 114.554 0.007 0.000 2.848 33 T HA 0.652 5.002 4.350 0.000 0.000 0.285 33 T C 0.392 175.087 174.700 -0.008 0.000 0.995 33 T CA -0.599 61.504 62.100 0.003 0.000 0.970 33 T CB 2.010 70.879 68.868 0.001 0.000 0.976 33 T HN 0.590 nan 8.240 nan 0.000 0.441 34 R N 0.887 121.381 120.500 -0.010 0.000 2.476 34 R HA 0.224 4.564 4.340 0.000 0.000 0.276 34 R C 0.759 177.043 176.300 -0.027 0.000 0.941 34 R CA -0.065 56.026 56.100 -0.016 0.000 1.088 34 R CB 0.497 30.791 30.300 -0.009 0.000 1.216 34 R HN 0.750 nan 8.270 nan 0.000 0.533 35 T N -0.453 114.080 114.554 -0.034 0.000 2.875 35 T HA 0.669 5.019 4.350 0.000 0.000 0.284 35 T C 0.235 174.892 174.700 -0.073 0.000 0.995 35 T CA -0.785 61.283 62.100 -0.053 0.000 1.060 35 T CB 1.153 69.990 68.868 -0.052 0.000 0.967 35 T HN 0.148 nan 8.240 nan 0.000 0.476 36 L N 0.080 121.247 121.223 -0.092 0.000 2.341 36 L HA 0.661 5.001 4.340 0.000 0.000 0.254 36 L C -0.510 176.274 176.870 -0.144 0.000 1.040 36 L CA -1.643 53.135 54.840 -0.103 0.000 0.837 36 L CB 1.533 43.547 42.059 -0.075 0.000 1.425 36 L HN 0.541 nan 8.230 nan 0.000 0.414 37 N N -0.220 118.389 118.700 -0.152 0.000 2.416 37 N HA 0.188 4.928 4.740 0.000 0.000 0.246 37 N C -0.840 174.586 175.510 -0.141 0.000 1.260 37 N CA 0.728 53.675 53.050 -0.172 0.000 0.897 37 N CB 0.536 38.939 38.487 -0.139 0.000 1.110 37 N HN 0.900 nan 8.380 nan 0.000 0.439 38 D N -1.461 118.846 120.400 -0.155 0.000 2.319 38 D HA 0.248 4.888 4.640 0.000 0.000 0.406 38 D C 0.013 176.199 176.300 -0.190 0.000 1.087 38 D CA -0.443 53.466 54.000 -0.152 0.000 0.945 38 D CB 0.528 41.244 40.800 -0.140 0.000 1.430 38 D HN 0.410 nan 8.370 nan 0.000 0.487 39 A N 0.341 123.053 122.820 -0.179 0.000 2.353 39 A HA 0.462 4.782 4.320 0.000 0.000 0.211 39 A C -0.383 177.112 177.584 -0.148 0.000 2.295 39 A CA 0.280 52.193 52.037 -0.207 0.000 1.379 39 A CB -0.127 18.752 19.000 -0.201 0.000 0.809 39 A HN 0.656 nan 8.150 nan 0.000 0.491 40 V N -1.986 117.858 119.914 -0.117 0.000 2.932 40 V HA 0.672 4.792 4.120 0.000 0.000 0.307 40 V C -0.412 175.661 176.094 -0.034 0.000 1.147 40 V CA -1.018 61.248 62.300 -0.057 0.000 0.951 40 V CB 1.353 33.175 31.823 -0.002 0.000 1.031 40 V HN 0.328 nan 8.190 nan 0.000 0.426 41 E N 1.535 121.753 120.200 0.030 0.000 2.451 41 E HA 0.487 4.837 4.350 0.000 0.000 0.256 41 E C -0.927 175.733 176.600 0.099 0.000 1.294 41 E CA -0.418 56.015 56.400 0.055 0.000 1.005 41 E CB 1.068 30.806 29.700 0.064 0.000 0.990 41 E HN 0.604 nan 8.360 nan 0.000 0.505 42 V N 1.648 121.615 119.914 0.089 0.000 2.447 42 V HA 0.257 4.377 4.120 0.000 0.000 0.292 42 V C -0.272 175.889 176.094 0.112 0.000 1.021 42 V CA -0.821 61.550 62.300 0.118 0.000 0.850 42 V CB 1.254 33.116 31.823 0.065 0.000 1.005 42 V HN 0.464 nan 8.190 nan 0.000 0.426 43 K N 1.836 122.324 120.400 0.146 0.000 2.306 43 K HA 0.705 5.025 4.320 0.000 0.000 0.236 43 K C -0.989 175.727 176.600 0.193 0.000 1.013 43 K CA -0.928 55.438 56.287 0.132 0.000 0.857 43 K CB 2.309 34.865 32.500 0.093 0.000 1.214 43 K HN 0.787 nan 8.250 nan 0.000 0.449 44 H N -1.071 118.027 119.070 0.046 0.000 2.894 44 H HA 0.754 5.310 4.556 0.000 0.000 0.368 44 H C -1.574 173.770 175.328 0.026 0.000 1.181 44 H CA -0.533 55.540 56.048 0.042 0.000 1.146 44 H CB 1.834 31.617 29.762 0.036 0.000 1.839 44 H HN 0.677 nan 8.280 nan 0.000 0.557 45 A N 1.797 124.311 122.820 -0.510 0.000 2.583 45 A HA 0.294 4.614 4.320 0.000 0.000 0.289 45 A C 0.289 177.394 177.584 -0.798 0.000 1.151 45 A CA -0.077 51.665 52.037 -0.492 0.000 0.695 45 A CB 1.052 19.920 19.000 -0.220 0.000 1.290 45 A HN 0.808 nan 8.150 nan 0.000 0.419 46 D N -0.451 119.747 120.400 -0.336 0.000 2.123 46 D HA -0.121 4.519 4.640 0.000 0.000 0.196 46 D C 0.841 177.042 176.300 -0.166 0.000 0.992 46 D CA 2.432 56.312 54.000 -0.200 0.000 0.833 46 D CB 0.073 40.823 40.800 -0.085 0.000 0.954 46 D HN 0.584 nan 8.370 nan 0.000 0.455 47 N N -1.883 116.727 118.700 -0.149 0.000 2.194 47 N HA 0.205 4.945 4.740 0.000 0.000 0.231 47 N C -1.315 174.151 175.510 -0.073 0.000 1.247 47 N CA -0.089 52.916 53.050 -0.075 0.000 0.884 47 N CB 1.716 40.172 38.487 -0.053 0.000 1.146 47 N HN -0.107 nan 8.380 nan 0.000 0.516 48 T N 0.428 114.905 114.554 -0.129 0.000 2.956 48 T HA 0.250 4.600 4.350 0.000 0.000 0.312 48 T C -1.640 173.027 174.700 -0.055 0.000 1.151 48 T CA -0.558 61.500 62.100 -0.071 0.000 1.024 48 T CB 2.197 71.023 68.868 -0.071 0.000 1.140 48 T HN -0.155 nan 8.240 nan 0.000 0.473 49 L N 3.743 125.020 121.223 0.091 0.000 2.288 49 L HA 0.493 4.833 4.340 0.000 0.000 0.283 49 L C 0.094 177.086 176.870 0.204 0.000 1.072 49 L CA 0.293 55.277 54.840 0.240 0.000 0.862 49 L CB -0.314 41.900 42.059 0.259 0.000 1.245 49 L HN 0.730 nan 8.230 nan 0.000 0.432 50 T N 4.840 119.489 114.554 0.159 0.000 2.902 50 T HA 0.726 5.076 4.350 0.000 0.000 0.280 50 T C -0.762 173.982 174.700 0.073 0.000 0.992 50 T CA -0.034 62.059 62.100 -0.012 0.000 1.015 50 T CB 0.903 69.769 68.868 -0.003 0.000 1.044 50 T HN 0.396 nan 8.240 nan 0.000 0.520 51 F N -1.958 118.023 119.950 0.052 0.000 2.656 51 F HA 0.633 5.160 4.527 0.000 0.000 0.326 51 F C -0.297 175.519 175.800 0.027 0.000 1.109 51 F CA -1.393 56.623 58.000 0.027 0.000 1.086 51 F CB 0.289 39.294 39.000 0.009 0.000 1.324 51 F HN 0.795 nan 8.300 nan 0.000 0.511 52 G N 1.165 110.015 108.800 0.084 0.000 2.613 52 G HA2 0.817 4.778 3.960 0.000 0.000 0.303 52 G HA3 0.817 4.778 3.960 0.000 0.000 0.303 52 G C -3.098 171.716 174.900 -0.143 0.000 1.312 52 G CA -2.238 42.845 45.100 -0.028 0.000 1.036 52 G HN 0.514 nan 8.290 nan 0.000 0.513 53 P HA 0.209 nan 4.420 nan 0.000 0.280 53 P C -0.310 176.866 177.300 -0.207 0.000 1.244 53 P CA -0.504 62.318 63.100 -0.464 0.000 0.784 53 P CB 1.265 32.428 31.700 -0.895 0.000 0.913 54 R N 2.943 123.378 120.500 -0.109 0.000 2.585 54 R HA 0.052 4.392 4.340 0.000 0.000 0.275 54 R C -0.102 176.226 176.300 0.047 0.000 1.018 54 R CA 0.270 56.360 56.100 -0.017 0.000 1.072 54 R CB 0.044 30.337 30.300 -0.011 0.000 0.953 54 R HN 0.469 nan 8.270 nan 0.000 0.419 55 D N 2.267 122.703 120.400 0.060 0.000 2.225 55 D HA 0.272 4.912 4.640 0.000 0.000 0.249 55 D C 0.830 177.154 176.300 0.040 0.000 1.052 55 D CA 0.574 54.596 54.000 0.036 0.000 0.909 55 D CB 1.673 42.481 40.800 0.014 0.000 1.186 55 D HN 0.801 nan 8.370 nan 0.000 0.431 56 G N 0.755 109.512 108.800 -0.072 0.000 2.159 56 G HA2 -0.222 3.738 3.960 0.000 0.000 0.227 56 G HA3 -0.222 3.738 3.960 0.000 0.000 0.227 56 G C -0.523 173.962 174.900 -0.693 0.000 0.986 56 G CA -0.266 44.665 45.100 -0.281 0.000 0.651 56 G HN 0.444 nan 8.290 nan 0.000 0.523 57 Y N -1.278 119.000 120.300 -0.038 0.000 2.441 57 Y HA 0.582 5.132 4.550 -0.000 0.000 0.334 57 Y C 0.611 176.482 175.900 -0.047 0.000 1.061 57 Y CA -0.114 57.962 58.100 -0.040 0.000 1.032 57 Y CB 2.118 40.542 38.460 -0.060 0.000 1.266 57 Y HN 0.297 nan 8.280 nan 0.000 0.441 58 A N 0.820 123.694 122.820 0.091 0.000 2.390 58 A HA 0.160 4.480 4.320 0.000 0.000 0.232 58 A C 0.689 178.349 177.584 0.127 0.000 1.233 58 A CA 0.214 52.306 52.037 0.092 0.000 0.907 58 A CB 0.107 19.152 19.000 0.075 0.000 0.967 58 A HN 0.806 nan 8.150 nan 0.000 0.512 59 D N 0.026 120.501 120.400 0.124 0.000 2.363 59 D HA 0.059 4.699 4.640 0.000 0.000 0.214 59 D C 1.426 177.773 176.300 0.077 0.000 1.093 59 D CA 0.679 54.751 54.000 0.120 0.000 0.837 59 D CB 0.390 41.253 40.800 0.106 0.000 0.948 59 D HN 0.420 nan 8.370 nan 0.000 0.507 60 G N -0.015 108.766 108.800 -0.032 0.000 2.848 60 G HA2 -0.139 3.821 3.960 0.000 0.000 0.208 60 G HA3 -0.139 3.821 3.960 0.000 0.000 0.208 60 G C 0.935 175.747 174.900 -0.147 0.000 1.152 60 G CA -0.208 44.810 45.100 -0.136 0.000 0.789 60 G HN 0.270 nan 8.290 nan 0.000 0.531 61 W N 0.059 121.398 121.300 0.065 0.000 3.003 61 W HA 0.397 5.057 4.660 -0.000 0.000 0.257 61 W C 2.500 179.049 176.519 0.050 0.000 1.308 61 W CA 0.004 57.386 57.345 0.060 0.000 1.529 61 W CB 0.391 29.878 29.460 0.046 0.000 1.115 61 W HN 0.186 nan 8.180 nan 0.000 0.659 62 A N 0.554 123.508 122.820 0.224 0.000 1.908 62 A HA -0.271 4.049 4.320 0.000 0.000 0.218 62 A C 1.823 179.469 177.584 0.103 0.000 1.181 62 A CA 1.673 53.792 52.037 0.136 0.000 0.627 62 A CB -0.565 18.491 19.000 0.094 0.000 0.818 62 A HN 0.227 nan 8.150 nan 0.000 0.445 63 Q N -0.566 119.276 119.800 0.070 0.000 2.436 63 Q HA 0.231 4.571 4.340 0.000 0.000 0.209 63 Q C 1.959 178.007 176.000 0.080 0.000 0.965 63 Q CA 1.196 57.021 55.803 0.037 0.000 0.910 63 Q CB -0.443 28.280 28.738 -0.025 0.000 0.980 63 Q HN 0.683 nan 8.270 nan 0.000 0.491 64 A N -0.445 122.474 122.820 0.164 0.000 1.887 64 A HA 0.214 4.534 4.320 0.000 0.000 0.210 64 A C 2.226 179.996 177.584 0.309 0.000 1.221 64 A CA 0.876 53.091 52.037 0.296 0.000 0.635 64 A CB -1.018 18.183 19.000 0.334 0.000 0.881 64 A HN 0.379 nan 8.150 nan 0.000 0.456 65 G N -0.544 108.402 108.800 0.243 0.000 2.469 65 G HA2 -0.193 3.767 3.960 0.000 0.000 0.220 65 G HA3 -0.193 3.767 3.960 0.000 0.000 0.220 65 G C 1.525 176.507 174.900 0.138 0.000 1.136 65 G CA 1.851 47.052 45.100 0.169 0.000 0.759 65 G HN 0.418 nan 8.290 nan 0.000 0.562 66 T N 1.643 116.272 114.554 0.125 0.000 2.545 66 T HA -0.032 4.318 4.350 0.000 0.000 0.261 66 T C 2.847 177.611 174.700 0.107 0.000 1.097 66 T CA 1.998 64.151 62.100 0.089 0.000 1.189 66 T CB -0.701 68.203 68.868 0.060 0.000 0.863 66 T HN 0.388 nan 8.240 nan 0.000 0.405 67 A N 1.623 124.518 122.820 0.125 0.000 1.958 67 A HA -0.253 4.067 4.320 0.000 0.000 0.221 67 A C 2.211 179.963 177.584 0.280 0.000 1.178 67 A CA 2.395 54.493 52.037 0.100 0.000 0.642 67 A CB -0.765 18.190 19.000 -0.075 0.000 0.816 67 A HN 0.498 nan 8.150 nan 0.000 0.453 68 R N -0.499 120.218 120.500 0.361 0.000 2.127 68 R HA -0.147 4.193 4.340 0.000 0.000 0.228 68 R C 2.346 178.757 176.300 0.185 0.000 1.125 68 R CA 1.886 58.162 56.100 0.294 0.000 0.904 68 R CB -0.599 29.798 30.300 0.163 0.000 0.831 68 R HN 0.418 nan 8.270 nan 0.000 0.431 69 A N 0.704 123.598 122.820 0.123 0.000 2.019 69 A HA -0.143 4.177 4.320 0.000 0.000 0.219 69 A C 2.042 179.678 177.584 0.086 0.000 1.164 69 A CA 1.215 53.306 52.037 0.089 0.000 0.644 69 A CB -0.511 18.526 19.000 0.061 0.000 0.805 69 A HN 0.451 nan 8.150 nan 0.000 0.449 70 L N -1.232 120.042 121.223 0.085 0.000 2.217 70 L HA -0.008 4.332 4.340 0.000 0.000 0.211 70 L C 2.084 178.995 176.870 0.068 0.000 1.107 70 L CA 1.423 56.297 54.840 0.057 0.000 0.783 70 L CB -0.341 41.739 42.059 0.034 0.000 0.919 70 L HN 0.357 nan 8.230 nan 0.000 0.442 71 L N 0.335 121.619 121.223 0.102 0.000 2.084 71 L HA -0.106 4.234 4.340 0.000 0.000 0.202 71 L C 2.325 179.261 176.870 0.110 0.000 1.074 71 L CA 1.923 56.828 54.840 0.107 0.000 0.757 71 L CB -1.126 41.033 42.059 0.167 0.000 0.918 71 L HN 0.605 nan 8.230 nan 0.000 0.444 72 N N -0.910 117.862 118.700 0.119 0.000 2.430 72 N HA -0.202 4.538 4.740 0.000 0.000 0.186 72 N C 1.387 176.970 175.510 0.122 0.000 1.032 72 N CA 1.423 54.537 53.050 0.107 0.000 0.893 72 N CB -0.339 38.205 38.487 0.094 0.000 0.957 72 N HN 0.571 nan 8.380 nan 0.000 0.442 73 S N 0.444 116.231 115.700 0.145 0.000 2.439 73 S HA 0.109 4.579 4.470 0.000 0.000 0.224 73 S C 2.105 176.880 174.600 0.290 0.000 1.029 73 S CA -0.039 58.300 58.200 0.231 0.000 0.946 73 S CB -0.184 63.101 63.200 0.142 0.000 0.797 73 S HN 0.169 nan 8.310 nan 0.000 0.504 74 M N 1.370 121.079 119.600 0.183 0.000 2.132 74 M HA -0.019 4.461 4.480 0.000 0.000 0.263 74 M C 2.226 178.596 176.300 0.117 0.000 1.065 74 M CA 1.085 56.479 55.300 0.157 0.000 1.122 74 M CB -0.815 31.843 32.600 0.096 0.000 1.365 74 M HN 0.226 nan 8.290 nan 0.000 0.411 75 V N 1.275 121.242 119.914 0.089 0.000 2.255 75 V HA -0.281 3.839 4.120 0.000 0.000 0.247 75 V C 2.281 178.383 176.094 0.013 0.000 1.051 75 V CA 1.907 64.237 62.300 0.049 0.000 1.018 75 V CB -0.648 31.208 31.823 0.056 0.000 0.641 75 V HN 0.437 nan 8.190 nan 0.000 0.445 76 I N 0.816 121.399 120.570 0.022 0.000 2.423 76 I HA -0.197 3.973 4.170 0.000 0.000 0.254 76 I C 2.493 178.406 176.117 -0.339 0.000 1.151 76 I CA 1.579 62.813 61.300 -0.110 0.000 1.421 76 I CB -0.935 37.043 38.000 -0.037 0.000 1.079 76 I HN 0.439 nan 8.210 nan 0.000 0.431 77 G N 0.933 109.635 108.800 -0.162 0.000 2.408 77 G HA2 -0.150 3.810 3.960 0.000 0.000 0.217 77 G HA3 -0.150 3.810 3.960 0.000 0.000 0.217 77 G C 1.421 176.254 174.900 -0.112 0.000 1.150 77 G CA 0.932 45.942 45.100 -0.150 0.000 0.776 77 G HN 0.402 nan 8.290 nan 0.000 0.542 78 V N -1.722 118.161 119.914 -0.051 0.000 3.415 78 V HA 0.432 4.552 4.120 0.000 0.000 0.325 78 V C 1.080 177.143 176.094 -0.053 0.000 1.313 78 V CA 1.078 63.357 62.300 -0.035 0.000 1.228 78 V CB -0.276 31.545 31.823 -0.003 0.000 1.131 78 V HN 0.135 nan 8.190 nan 0.000 0.433 79 T N -1.319 113.176 114.554 -0.098 0.000 3.236 79 T HA 0.279 4.629 4.350 0.000 0.000 0.265 79 T C 0.234 174.861 174.700 -0.121 0.000 0.912 79 T CA 0.017 62.066 62.100 -0.086 0.000 0.946 79 T CB 0.886 69.710 68.868 -0.073 0.000 1.241 79 T HN 0.455 nan 8.240 nan 0.000 0.513 80 E N 0.724 120.797 120.200 -0.212 0.000 2.383 80 E HA 0.594 4.944 4.350 0.000 0.000 0.275 80 E C -0.189 176.186 176.600 -0.375 0.000 0.918 80 E CA -0.503 55.747 56.400 -0.251 0.000 0.764 80 E CB 2.130 31.665 29.700 -0.276 0.000 1.252 80 E HN 0.298 nan 8.360 nan 0.000 0.449 81 G N 0.492 109.148 108.800 -0.241 0.000 2.611 81 G HA2 0.454 4.414 3.960 0.000 0.000 0.273 81 G HA3 0.454 4.414 3.960 0.000 0.000 0.273 81 G C -0.750 174.033 174.900 -0.195 0.000 1.305 81 G CA 0.219 45.222 45.100 -0.162 0.000 1.010 81 G HN 0.222 nan 8.290 nan 0.000 0.509 82 F N -3.389 116.569 119.950 0.014 0.000 2.817 82 F HA 0.364 4.891 4.527 0.000 0.000 0.317 82 F C 0.639 176.449 175.800 0.017 0.000 1.168 82 F CA -0.264 57.745 58.000 0.015 0.000 0.911 82 F CB 0.840 39.849 39.000 0.015 0.000 1.337 82 F HN 0.634 nan 8.300 nan 0.000 0.464 83 T N 1.099 115.785 114.554 0.220 0.000 3.886 83 T HA -0.172 4.178 4.350 0.000 0.000 0.371 83 T C 0.997 175.755 174.700 0.097 0.000 0.760 83 T CA 0.651 62.817 62.100 0.110 0.000 1.966 83 T CB -0.945 67.967 68.868 0.073 0.000 1.793 83 T HN 0.552 nan 8.240 nan 0.000 0.798 84 K N 0.924 121.384 120.400 0.101 0.000 2.057 84 K HA -0.046 4.274 4.320 0.000 0.000 0.207 84 K C 1.207 177.843 176.600 0.060 0.000 1.049 84 K CA 1.701 58.038 56.287 0.083 0.000 0.931 84 K CB 0.045 32.592 32.500 0.078 0.000 0.714 84 K HN 0.890 nan 8.250 nan 0.000 0.440 85 K N -1.345 119.089 120.400 0.058 0.000 2.571 85 K HA 0.511 4.831 4.320 0.000 0.000 0.289 85 K C -1.431 175.197 176.600 0.048 0.000 1.028 85 K CA -0.941 55.373 56.287 0.045 0.000 0.895 85 K CB 1.196 33.720 32.500 0.040 0.000 1.534 85 K HN -0.152 nan 8.250 nan 0.000 0.421 86 L N 1.732 122.972 121.223 0.029 0.000 2.628 86 L HA 0.240 4.580 4.340 0.000 0.000 0.258 86 L C -0.734 176.135 176.870 -0.001 0.000 1.027 86 L CA 0.119 54.966 54.840 0.012 0.000 0.910 86 L CB 1.646 43.687 42.059 -0.031 0.000 1.157 86 L HN 0.768 nan 8.230 nan 0.000 0.452 87 Q N 2.552 122.363 119.800 0.018 0.000 2.225 87 Q HA 0.842 5.182 4.340 0.000 0.000 0.177 87 Q C -1.115 174.892 176.000 0.011 0.000 1.073 87 Q CA -0.655 55.160 55.803 0.021 0.000 1.134 87 Q CB 1.252 30.009 28.738 0.031 0.000 1.210 87 Q HN 0.577 nan 8.270 nan 0.000 0.599 88 L N -3.177 118.067 121.223 0.034 0.000 2.643 88 L HA 0.488 4.828 4.340 0.000 0.000 0.257 88 L C -1.117 175.796 176.870 0.071 0.000 0.922 88 L CA -1.106 53.769 54.840 0.058 0.000 0.909 88 L CB 0.902 43.029 42.059 0.114 0.000 1.424 88 L HN 0.177 nan 8.230 nan 0.000 0.422 89 V N 1.290 121.248 119.914 0.073 0.000 2.567 89 V HA 0.937 5.057 4.120 0.000 0.000 0.289 89 V C 1.063 177.213 176.094 0.094 0.000 1.049 89 V CA 0.506 62.835 62.300 0.049 0.000 0.969 89 V CB 0.562 32.401 31.823 0.026 0.000 0.995 89 V HN 1.358 nan 8.190 nan 0.000 0.471 90 G N 2.747 111.528 108.800 -0.031 0.000 2.795 90 G HA2 0.199 4.159 3.960 0.000 0.000 0.664 90 G HA3 0.199 4.159 3.960 0.000 0.000 0.664 90 G C -0.706 173.842 174.900 -0.586 0.000 1.381 90 G CA -0.173 44.789 45.100 -0.231 0.000 0.853 90 G HN 1.980 nan 8.290 nan 0.000 0.545 91 V N -2.708 116.651 119.914 -0.925 0.000 3.130 91 V HA 0.996 5.116 4.120 0.000 0.000 0.310 91 V C 1.296 176.963 176.094 -0.711 0.000 1.158 91 V CA 0.428 62.331 62.300 -0.661 0.000 1.029 91 V CB 1.265 32.902 31.823 -0.311 0.000 1.057 91 V HN 3.131 nan 8.190 nan 0.000 0.436 92 G N 0.753 109.362 108.800 -0.319 0.000 2.147 92 G HA2 -0.276 3.684 3.960 0.000 0.000 0.244 92 G HA3 -0.276 3.684 3.960 0.000 0.000 0.244 92 G C -0.019 174.916 174.900 0.058 0.000 1.005 92 G CA 0.859 45.882 45.100 -0.129 0.000 0.713 92 G HN 1.245 nan 8.290 nan 0.000 0.515 93 Y N 0.777 121.057 120.300 -0.034 0.000 2.607 93 Y HA 0.175 4.725 4.550 -0.000 0.000 0.266 93 Y C 1.849 177.750 175.900 0.001 0.000 1.178 93 Y CA -0.500 57.581 58.100 -0.033 0.000 1.226 93 Y CB 0.137 38.578 38.460 -0.031 0.000 1.144 93 Y HN 0.675 nan 8.280 nan 0.000 0.528 94 R N 1.089 121.677 120.500 0.146 0.000 3.419 94 R HA -0.204 4.136 4.340 0.000 0.000 0.624 94 R C -0.776 175.576 176.300 0.087 0.000 0.241 94 R CA 0.720 56.875 56.100 0.091 0.000 1.920 94 R CB -1.380 28.967 30.300 0.078 0.000 0.844 94 R HN 0.196 nan 8.270 nan 0.000 0.630 95 A N -0.837 122.026 122.820 0.071 0.000 2.483 95 A HA 0.733 5.053 4.320 0.000 0.000 0.294 95 A C -0.467 177.151 177.584 0.056 0.000 1.077 95 A CA 0.125 52.200 52.037 0.064 0.000 0.633 95 A CB 0.492 19.520 19.000 0.048 0.000 1.318 95 A HN 1.591 nan 8.150 nan 0.000 0.455 96 A N -1.793 121.058 122.820 0.051 0.000 1.749 96 A HA 0.587 4.907 4.320 0.000 0.000 0.187 96 A C 0.341 177.945 177.584 0.033 0.000 1.742 96 A CA 1.099 53.161 52.037 0.042 0.000 1.133 96 A CB -0.540 18.487 19.000 0.045 0.000 0.996 96 A HN 2.155 nan 8.150 nan 0.000 0.585 97 V N 1.543 121.478 119.914 0.034 0.000 6.177 97 V HA -0.263 3.857 4.120 0.000 0.000 0.277 97 V C 0.576 176.683 176.094 0.021 0.000 0.580 97 V CA 1.765 64.082 62.300 0.027 0.000 0.697 97 V CB -2.774 29.064 31.823 0.025 0.000 0.575 97 V HN 0.802 nan 8.190 nan 0.000 0.569 98 K N 1.545 121.956 120.400 0.020 0.000 3.784 98 K HA 0.567 4.887 4.320 0.000 0.000 0.226 98 K C 1.832 178.438 176.600 0.009 0.000 1.180 98 K CA 0.190 56.486 56.287 0.014 0.000 1.557 98 K CB 0.049 32.557 32.500 0.013 0.000 2.225 98 K HN 0.393 nan 8.250 nan 0.000 0.479 99 G N 0.819 109.622 108.800 0.004 0.000 2.796 99 G HA2 -0.036 3.924 3.960 0.000 0.000 0.210 99 G HA3 -0.036 3.924 3.960 0.000 0.000 0.210 99 G C 0.205 175.103 174.900 -0.004 0.000 1.146 99 G CA 0.686 45.785 45.100 -0.001 0.000 0.779 99 G HN 0.572 nan 8.290 nan 0.000 0.535 100 N N -1.978 116.719 118.700 -0.004 0.000 3.613 100 N HA -0.099 4.641 4.740 0.000 0.000 0.132 100 N C -0.345 175.158 175.510 -0.010 0.000 0.979 100 N CA 0.303 53.349 53.050 -0.006 0.000 3.089 100 N CB -1.497 36.974 38.487 -0.026 0.000 1.173 100 N HN 0.407 nan 8.380 nan 0.000 0.812 101 V N -0.781 119.134 119.914 0.001 0.000 2.612 101 V HA 0.822 4.942 4.120 0.000 0.000 0.301 101 V C 0.255 176.377 176.094 0.047 0.000 1.046 101 V CA -0.772 61.541 62.300 0.020 0.000 0.946 101 V CB 1.727 33.559 31.823 0.015 0.000 1.003 101 V HN 0.143 nan 8.190 nan 0.000 0.459 102 I N 3.092 123.711 120.570 0.081 0.000 2.512 102 I HA 0.413 4.583 4.170 0.000 0.000 0.287 102 I C -0.289 175.910 176.117 0.137 0.000 1.069 102 I CA -0.425 60.928 61.300 0.088 0.000 1.056 102 I CB 1.729 39.773 38.000 0.073 0.000 1.229 102 I HN 0.682 nan 8.210 nan 0.000 0.429 103 N N 7.143 125.913 118.700 0.118 0.000 2.515 103 N HA 0.732 5.472 4.740 0.000 0.000 0.279 103 N C -0.954 174.653 175.510 0.162 0.000 1.164 103 N CA -0.339 52.794 53.050 0.137 0.000 0.982 103 N CB 2.133 40.670 38.487 0.083 0.000 1.170 103 N HN 0.362 nan 8.380 nan 0.000 0.474 104 L N 0.072 121.421 121.223 0.210 0.000 2.556 104 L HA 0.272 4.612 4.340 0.000 0.000 0.257 104 L C -0.642 176.342 176.870 0.191 0.000 0.955 104 L CA -0.549 54.413 54.840 0.204 0.000 0.850 104 L CB 2.232 44.443 42.059 0.252 0.000 1.398 104 L HN 0.394 nan 8.230 nan 0.000 0.412 105 S N 1.253 116.976 115.700 0.039 0.000 2.532 105 S HA 0.823 5.293 4.470 0.000 0.000 0.301 105 S C -0.620 173.577 174.600 -0.670 0.000 1.083 105 S CA -0.311 57.789 58.200 -0.167 0.000 1.025 105 S CB 1.277 64.455 63.200 -0.037 0.000 1.056 105 S HN 0.481 nan 8.310 nan 0.000 0.494 106 L N 3.526 123.954 121.223 -1.325 0.000 2.980 106 L HA 0.451 4.791 4.340 0.000 0.000 0.314 106 L C 0.735 177.040 176.870 -0.942 0.000 1.303 106 L CA 0.199 54.285 54.840 -1.257 0.000 0.785 106 L CB 1.021 42.375 42.059 -1.174 0.000 1.190 106 L HN 0.989 nan 8.230 nan 0.000 0.567 107 G N -0.416 108.022 108.800 -0.604 0.000 2.255 107 G HA2 -0.269 3.691 3.960 0.000 0.000 0.239 107 G HA3 -0.269 3.691 3.960 0.000 0.000 0.239 107 G C -0.100 174.646 174.900 -0.257 0.000 1.083 107 G CA -0.487 44.431 45.100 -0.303 0.000 0.826 107 G HN 0.236 nan 8.290 nan 0.000 0.493 108 F N 1.120 120.991 119.950 -0.131 0.000 2.391 108 F HA 0.392 4.919 4.527 -0.000 0.000 0.359 108 F C 1.680 177.341 175.800 -0.231 0.000 1.122 108 F CA -0.526 57.300 58.000 -0.290 0.000 1.120 108 F CB 1.630 40.298 39.000 -0.554 0.000 1.142 108 F HN 0.102 nan 8.300 nan 0.000 0.483 109 S N 0.964 116.726 115.700 0.103 0.000 2.357 109 S HA -0.143 4.327 4.470 0.000 0.000 0.221 109 S C 0.696 175.323 174.600 0.046 0.000 1.031 109 S CA 0.608 58.860 58.200 0.087 0.000 0.982 109 S CB -0.426 62.864 63.200 0.151 0.000 0.853 109 S HN 0.613 nan 8.310 nan 0.000 0.458 110 H N 2.353 121.457 119.070 0.057 0.000 2.582 110 H HA 0.383 4.939 4.556 0.000 0.000 0.345 110 H C -2.998 172.334 175.328 0.006 0.000 1.104 110 H CA -2.527 53.527 56.048 0.010 0.000 1.390 110 H CB -0.614 29.125 29.762 -0.038 0.000 1.461 110 H HN 0.068 nan 8.280 nan 0.000 0.551 111 P HA 0.065 nan 4.420 nan 0.000 0.269 111 P C -0.394 176.822 177.300 -0.139 0.000 1.215 111 P CA -0.331 62.714 63.100 -0.091 0.000 0.780 111 P CB 1.178 32.871 31.700 -0.012 0.000 0.898 112 V N -1.398 118.413 119.914 -0.171 0.000 2.525 112 V HA 0.675 4.795 4.120 0.000 0.000 0.299 112 V C -0.879 175.195 176.094 -0.033 0.000 1.034 112 V CA -0.614 61.495 62.300 -0.318 0.000 0.863 112 V CB 1.908 33.206 31.823 -0.874 0.000 0.999 112 V HN 0.395 nan 8.190 nan 0.000 0.423 113 D N 1.222 121.662 120.400 0.066 0.000 2.602 113 D HA 0.478 5.118 4.640 0.000 0.000 0.236 113 D C -1.590 174.858 176.300 0.247 0.000 1.209 113 D CA -0.376 53.727 54.000 0.171 0.000 0.831 113 D CB 2.616 43.460 40.800 0.073 0.000 1.478 113 D HN 0.879 nan 8.370 nan 0.000 0.438 114 H N 1.264 120.407 119.070 0.122 0.000 2.744 114 H HA 0.229 4.785 4.556 0.000 0.000 0.339 114 H C -0.839 174.517 175.328 0.047 0.000 1.004 114 H CA -0.392 55.703 56.048 0.078 0.000 1.257 114 H CB 1.345 31.143 29.762 0.060 0.000 1.552 114 H HN 0.199 nan 8.280 nan 0.000 0.522 115 Q N 5.776 125.231 119.800 -0.576 0.000 2.402 115 Q HA 0.198 4.538 4.340 0.000 0.000 0.238 115 Q C 0.011 175.625 176.000 -0.644 0.000 1.126 115 Q CA -0.347 55.211 55.803 -0.409 0.000 0.904 115 Q CB 0.924 29.521 28.738 -0.235 0.000 1.357 115 Q HN 0.421 nan 8.270 nan 0.000 0.491 116 L N 4.418 125.477 121.223 -0.274 0.000 2.461 116 L HA 0.189 4.529 4.340 0.000 0.000 0.272 116 L C -1.763 175.099 176.870 -0.013 0.000 1.197 116 L CA -1.697 53.133 54.840 -0.018 0.000 0.836 116 L CB -0.193 41.921 42.059 0.092 0.000 1.105 116 L HN 0.359 nan 8.230 nan 0.000 0.477 117 P HA 0.085 nan 4.420 nan 0.000 0.274 117 P C -0.892 176.428 177.300 0.034 0.000 1.264 117 P CA -0.442 62.684 63.100 0.043 0.000 0.795 117 P CB 0.401 32.139 31.700 0.064 0.000 1.064 118 A N -0.442 122.395 122.820 0.027 0.000 2.316 118 A HA 0.563 4.883 4.320 0.000 0.000 0.284 118 A C 0.874 178.478 177.584 0.034 0.000 1.115 118 A CA 0.153 52.205 52.037 0.025 0.000 0.812 118 A CB -0.515 18.495 19.000 0.018 0.000 1.064 118 A HN 0.850 nan 8.150 nan 0.000 0.489 119 G N -0.619 108.202 108.800 0.035 0.000 2.167 119 G HA2 0.176 4.136 3.960 0.000 0.000 0.194 119 G HA3 0.176 4.136 3.960 0.000 0.000 0.194 119 G C -0.416 174.517 174.900 0.056 0.000 1.027 119 G CA 0.329 45.456 45.100 0.044 0.000 0.717 119 G HN 2.104 nan 8.290 nan 0.000 0.501 120 I N 0.425 121.026 120.570 0.051 0.000 2.739 120 I HA 0.608 4.778 4.170 0.000 0.000 0.287 120 I C -0.322 175.822 176.117 0.045 0.000 1.558 120 I CA 0.049 61.383 61.300 0.056 0.000 1.050 120 I CB 1.606 39.641 38.000 0.059 0.000 1.432 120 I HN 0.783 nan 8.210 nan 0.000 0.432 121 T N 4.300 118.880 114.554 0.043 0.000 2.885 121 T HA 1.004 5.354 4.350 0.000 0.000 0.285 121 T C -0.452 174.268 174.700 0.033 0.000 1.019 121 T CA -0.214 61.906 62.100 0.034 0.000 1.010 121 T CB 1.746 70.631 68.868 0.028 0.000 1.022 121 T HN 1.175 nan 8.240 nan 0.000 0.466 122 A N 1.995 124.833 122.820 0.029 0.000 2.340 122 A HA 0.895 5.215 4.320 0.000 0.000 0.331 122 A C -0.315 177.283 177.584 0.024 0.000 1.140 122 A CA -0.595 51.459 52.037 0.027 0.000 0.801 122 A CB 1.339 20.357 19.000 0.029 0.000 1.234 122 A HN 0.864 nan 8.150 nan 0.000 0.469 123 E N -0.737 119.477 120.200 0.023 0.000 2.388 123 E HA 0.512 4.862 4.350 0.000 0.000 0.281 123 E C -1.646 174.967 176.600 0.021 0.000 1.046 123 E CA -0.094 56.318 56.400 0.021 0.000 0.825 123 E CB 1.901 31.612 29.700 0.019 0.000 1.243 123 E HN 1.383 nan 8.360 nan 0.000 0.438 124 C N 0.011 119.323 119.300 0.020 0.000 3.306 124 C HA 0.687 5.147 4.460 0.000 0.000 0.335 124 C C -2.219 172.781 174.990 0.016 0.000 1.382 124 C CA -0.936 58.094 59.018 0.019 0.000 1.254 124 C CB 1.236 28.989 27.740 0.022 0.000 1.555 124 C HN 0.651 nan 8.230 nan 0.000 0.463 125 P HA 0.212 nan 4.420 nan 0.000 0.268 125 P C 0.203 177.510 177.300 0.011 0.000 1.248 125 P CA 0.632 63.739 63.100 0.012 0.000 0.851 125 P CB 0.690 32.396 31.700 0.010 0.000 1.238 126 T N -3.455 111.107 114.554 0.014 0.000 2.901 126 T HA 0.351 4.701 4.350 0.000 0.000 0.293 126 T C 0.561 175.273 174.700 0.020 0.000 1.084 126 T CA -0.600 61.507 62.100 0.012 0.000 1.008 126 T CB 1.807 70.680 68.868 0.009 0.000 1.170 126 T HN -0.201 nan 8.240 nan 0.000 0.509 127 Q N 0.428 120.238 119.800 0.017 0.000 2.365 127 Q HA 0.113 4.453 4.340 0.000 0.000 0.203 127 Q C 0.822 176.846 176.000 0.040 0.000 0.929 127 Q CA 0.565 56.386 55.803 0.030 0.000 0.948 127 Q CB 0.049 28.800 28.738 0.023 0.000 1.043 127 Q HN 0.911 nan 8.270 nan 0.000 0.505 128 T N -3.350 111.221 114.554 0.028 0.000 3.339 128 T HA 0.368 4.718 4.350 0.000 0.000 0.292 128 T C -0.249 174.471 174.700 0.033 0.000 1.012 128 T CA -0.419 61.699 62.100 0.030 0.000 0.937 128 T CB 0.464 69.333 68.868 0.000 0.000 1.164 128 T HN 0.109 nan 8.240 nan 0.000 0.509 129 E N 0.599 120.819 120.200 0.033 0.000 2.389 129 E HA 0.533 4.883 4.350 0.000 0.000 0.281 129 E C -2.019 174.596 176.600 0.024 0.000 1.072 129 E CA -0.892 55.524 56.400 0.026 0.000 0.845 129 E CB 1.652 31.365 29.700 0.021 0.000 1.239 129 E HN 0.395 nan 8.360 nan 0.000 0.434 130 I N 2.341 122.922 120.570 0.019 0.000 2.571 130 I HA 0.415 4.585 4.170 0.000 0.000 0.289 130 I C -1.036 175.093 176.117 0.020 0.000 1.115 130 I CA -1.062 60.248 61.300 0.017 0.000 1.045 130 I CB 2.087 40.090 38.000 0.005 0.000 1.238 130 I HN 0.174 nan 8.210 nan 0.000 0.424 131 V N 7.084 127.011 119.914 0.023 0.000 2.357 131 V HA 0.478 4.598 4.120 0.000 0.000 0.281 131 V C -0.635 175.477 176.094 0.029 0.000 1.015 131 V CA -0.330 61.986 62.300 0.027 0.000 0.827 131 V CB 1.492 33.329 31.823 0.024 0.000 1.018 131 V HN 0.417 nan 8.190 nan 0.000 0.432 132 L N 5.628 126.873 121.223 0.037 0.000 2.385 132 L HA 0.646 4.986 4.340 0.000 0.000 0.273 132 L C -0.113 176.790 176.870 0.056 0.000 0.990 132 L CA -0.559 54.307 54.840 0.043 0.000 0.821 132 L CB 1.991 44.076 42.059 0.044 0.000 1.279 132 L HN 0.634 nan 8.230 nan 0.000 0.412 133 K N 0.970 121.401 120.400 0.052 0.000 2.182 133 K HA 0.953 5.273 4.320 0.000 0.000 0.262 133 K C -0.305 176.340 176.600 0.075 0.000 0.957 133 K CA -0.687 55.636 56.287 0.060 0.000 0.842 133 K CB 2.230 34.746 32.500 0.027 0.000 1.099 133 K HN 0.650 nan 8.250 nan 0.000 0.438 134 G N 0.344 109.218 108.800 0.122 0.000 2.695 134 G HA2 0.695 4.655 3.960 0.000 0.000 0.290 134 G HA3 0.695 4.655 3.960 0.000 0.000 0.290 134 G C -1.787 173.246 174.900 0.220 0.000 1.410 134 G CA -1.098 44.095 45.100 0.154 0.000 0.844 134 G HN 0.762 nan 8.290 nan 0.000 0.478 135 A N 0.558 123.506 122.820 0.213 0.000 2.374 135 A HA 0.803 5.123 4.320 0.000 0.000 0.305 135 A C -0.888 176.857 177.584 0.269 0.000 1.053 135 A CA -0.405 51.780 52.037 0.248 0.000 0.726 135 A CB 0.986 20.047 19.000 0.102 0.000 1.229 135 A HN 1.030 nan 8.150 nan 0.000 0.431 136 D N 1.858 122.479 120.400 0.368 0.000 4.147 136 D HA -0.108 4.532 4.640 0.000 0.000 0.239 136 D C 0.417 176.741 176.300 0.040 0.000 1.075 136 D CA 0.761 54.874 54.000 0.187 0.000 1.089 136 D CB -0.346 40.514 40.800 0.099 0.000 0.799 136 D HN 0.817 nan 8.370 nan 0.000 0.371 137 K N 1.109 121.423 120.400 -0.143 0.000 2.147 137 K HA -0.202 4.118 4.320 0.000 0.000 0.205 137 K C 1.989 178.434 176.600 -0.259 0.000 1.049 137 K CA 1.486 57.452 56.287 -0.535 0.000 0.936 137 K CB 0.203 32.172 32.500 -0.884 0.000 0.722 137 K HN 0.485 nan 8.250 nan 0.000 0.446 138 Q N 0.332 120.053 119.800 -0.132 0.000 1.965 138 Q HA -0.146 4.194 4.340 0.000 0.000 0.200 138 Q C 1.973 177.938 176.000 -0.059 0.000 0.981 138 Q CA 2.001 57.755 55.803 -0.082 0.000 0.834 138 Q CB -0.045 28.665 28.738 -0.046 0.000 0.900 138 Q HN 0.119 nan 8.270 nan 0.000 0.426 139 V N 2.845 122.740 119.914 -0.031 0.000 2.222 139 V HA -0.378 3.742 4.120 0.000 0.000 0.252 139 V C 2.510 178.596 176.094 -0.013 0.000 1.060 139 V CA 2.409 64.702 62.300 -0.011 0.000 1.027 139 V CB -1.369 30.461 31.823 0.011 0.000 0.644 139 V HN 0.680 nan 8.190 nan 0.000 0.448 140 I N 0.232 120.797 120.570 -0.010 0.000 2.118 140 I HA -0.152 4.018 4.170 0.000 0.000 0.241 140 I C 2.482 178.582 176.117 -0.029 0.000 1.070 140 I CA 2.422 63.720 61.300 -0.004 0.000 1.327 140 I CB -1.599 36.418 38.000 0.029 0.000 1.034 140 I HN 0.320 nan 8.210 nan 0.000 0.405 141 G N 0.380 109.143 108.800 -0.060 0.000 2.475 141 G HA2 -0.248 3.712 3.960 0.000 0.000 0.220 141 G HA3 -0.248 3.712 3.960 0.000 0.000 0.220 141 G C 1.578 176.446 174.900 -0.054 0.000 1.125 141 G CA 0.993 46.055 45.100 -0.063 0.000 0.755 141 G HN 0.639 nan 8.290 nan 0.000 0.565 142 Q N -0.295 119.472 119.800 -0.055 0.000 2.033 142 Q HA 0.000 4.340 4.340 0.000 0.000 0.196 142 Q C 2.928 178.871 176.000 -0.095 0.000 0.970 142 Q CA 1.557 57.323 55.803 -0.062 0.000 0.828 142 Q CB -0.355 28.352 28.738 -0.052 0.000 0.895 142 Q HN 0.486 nan 8.270 nan 0.000 0.440 143 V N -1.270 118.584 119.914 -0.100 0.000 2.594 143 V HA -0.138 3.982 4.120 0.000 0.000 0.253 143 V C 2.076 178.076 176.094 -0.156 0.000 1.069 143 V CA 1.641 63.844 62.300 -0.162 0.000 1.082 143 V CB -1.043 30.734 31.823 -0.077 0.000 0.680 143 V HN 0.288 nan 8.190 nan 0.000 0.469 144 A N 0.927 123.690 122.820 -0.095 0.000 1.877 144 A HA 0.073 4.393 4.320 0.000 0.000 0.216 144 A C 2.568 180.074 177.584 -0.130 0.000 1.186 144 A CA 2.476 54.460 52.037 -0.088 0.000 0.620 144 A CB -1.234 17.738 19.000 -0.047 0.000 0.822 144 A HN 0.998 nan 8.150 nan 0.000 0.443 145 A N 0.038 122.789 122.820 -0.116 0.000 1.883 145 A HA -0.247 4.073 4.320 0.000 0.000 0.217 145 A C 1.822 179.300 177.584 -0.177 0.000 1.186 145 A CA 2.294 54.254 52.037 -0.128 0.000 0.624 145 A CB -0.908 18.046 19.000 -0.077 0.000 0.822 145 A HN 0.544 nan 8.150 nan 0.000 0.444 146 D N -0.388 119.899 120.400 -0.189 0.000 2.228 146 D HA -0.150 4.490 4.640 0.000 0.000 0.203 146 D C 1.718 177.810 176.300 -0.347 0.000 0.988 146 D CA 1.252 55.132 54.000 -0.201 0.000 0.864 146 D CB -0.147 40.494 40.800 -0.264 0.000 0.928 146 D HN 0.507 nan 8.370 nan 0.000 0.469 147 L N 0.136 121.101 121.223 -0.430 0.000 1.938 147 L HA -0.107 4.233 4.340 0.000 0.000 0.212 147 L C 2.771 179.181 176.870 -0.767 0.000 1.085 147 L CA 1.482 55.895 54.840 -0.711 0.000 0.760 147 L CB -0.872 40.960 42.059 -0.378 0.000 0.888 147 L HN 0.108 nan 8.230 nan 0.000 0.433 148 R N 1.318 121.569 120.500 -0.415 0.000 2.170 148 R HA -0.153 4.187 4.340 0.000 0.000 0.242 148 R C 1.921 178.095 176.300 -0.209 0.000 1.145 148 R CA 1.407 57.327 56.100 -0.299 0.000 0.984 148 R CB -0.793 29.310 30.300 -0.328 0.000 0.869 148 R HN 0.336 nan 8.270 nan 0.000 0.455 149 A N 0.728 123.435 122.820 -0.188 0.000 2.248 149 A HA -0.033 4.287 4.320 0.000 0.000 0.210 149 A C 1.452 179.107 177.584 0.118 0.000 1.174 149 A CA 0.419 52.429 52.037 -0.045 0.000 0.750 149 A CB -0.816 18.160 19.000 -0.041 0.000 0.780 149 A HN 0.561 nan 8.150 nan 0.000 0.478 150 Y N -0.290 119.996 120.300 -0.024 0.000 2.070 150 Y HA -0.100 4.450 4.550 0.000 0.000 0.280 150 Y C 1.287 177.238 175.900 0.084 0.000 1.148 150 Y CA 0.533 58.638 58.100 0.009 0.000 1.125 150 Y CB 0.004 38.499 38.460 0.058 0.000 0.975 150 Y HN 0.183 nan 8.280 nan 0.000 0.492 151 R N 0.360 121.016 120.500 0.261 0.000 2.628 151 R HA 0.333 4.673 4.340 0.000 0.000 0.288 151 R C -0.785 175.545 176.300 0.050 0.000 0.980 151 R CA -0.875 55.310 56.100 0.143 0.000 0.891 151 R CB 2.140 32.496 30.300 0.094 0.000 1.188 151 R HN 0.136 nan 8.270 nan 0.000 0.450 152 R N 2.229 122.749 120.500 0.034 0.000 2.679 152 R HA 0.098 4.438 4.340 0.000 0.000 0.268 152 R C -2.050 174.245 176.300 -0.008 0.000 1.044 152 R CA -1.261 54.842 56.100 0.006 0.000 1.105 152 R CB -0.045 30.268 30.300 0.022 0.000 0.989 152 R HN 0.266 nan 8.270 nan 0.000 0.447 153 P HA -0.012 nan 4.420 nan 0.000 0.269 153 P C -1.019 176.264 177.300 -0.029 0.000 1.215 153 P CA 0.055 63.142 63.100 -0.022 0.000 0.780 153 P CB 0.691 32.390 31.700 -0.002 0.000 0.898 154 E N 2.196 122.344 120.200 -0.087 0.000 2.393 154 E HA 0.479 4.829 4.350 0.000 0.000 0.273 154 E C -2.617 173.850 176.600 -0.221 0.000 0.918 154 E CA -1.939 54.377 56.400 -0.139 0.000 0.773 154 E CB 0.552 30.145 29.700 -0.178 0.000 1.275 154 E HN 0.134 nan 8.360 nan 0.000 0.451 155 P HA 0.046 nan 4.420 nan 0.000 0.252 155 P C 0.275 177.506 177.300 -0.115 0.000 1.211 155 P CA 0.444 63.493 63.100 -0.085 0.000 0.824 155 P CB 0.057 31.776 31.700 0.032 0.000 1.077 156 Y N -0.821 119.492 120.300 0.023 0.000 2.466 156 Y HA 0.535 5.085 4.550 0.000 0.000 0.272 156 Y C 1.569 177.480 175.900 0.019 0.000 1.169 156 Y CA -0.090 58.022 58.100 0.019 0.000 1.285 156 Y CB -0.275 38.195 38.460 0.017 0.000 1.078 156 Y HN -0.250 nan 8.280 nan 0.000 0.523 157 K N -0.198 120.003 120.400 -0.331 0.000 2.596 157 K HA 0.323 4.643 4.320 0.000 0.000 0.202 157 K C 1.188 177.708 176.600 -0.135 0.000 1.638 157 K CA 0.602 56.802 56.287 -0.145 0.000 1.022 157 K CB 0.394 32.836 32.500 -0.098 0.000 1.382 157 K HN 0.316 nan 8.250 nan 0.000 0.622 158 G N 1.648 110.339 108.800 -0.181 0.000 2.299 158 G HA2 -0.379 3.581 3.960 0.000 0.000 0.237 158 G HA3 -0.379 3.581 3.960 0.000 0.000 0.237 158 G C -0.199 174.657 174.900 -0.073 0.000 1.027 158 G CA 0.625 45.666 45.100 -0.099 0.000 0.619 158 G HN 0.418 nan 8.290 nan 0.000 0.513 159 K N 0.781 121.141 120.400 -0.066 0.000 2.440 159 K HA 0.472 4.793 4.320 0.000 0.000 0.270 159 K C 0.410 177.014 176.600 0.008 0.000 0.980 159 K CA 0.361 56.656 56.287 0.014 0.000 0.953 159 K CB 0.835 33.376 32.500 0.069 0.000 0.925 159 K HN 1.911 nan 8.250 nan 0.000 0.497 160 G N 0.176 109.008 108.800 0.052 0.000 2.764 160 G HA2 -0.029 3.931 3.960 0.000 0.000 0.678 160 G HA3 -0.029 3.931 3.960 0.000 0.000 0.678 160 G C -0.890 174.008 174.900 -0.005 0.000 1.341 160 G CA -0.735 44.359 45.100 -0.009 0.000 0.836 160 G HN 0.482 nan 8.290 nan 0.000 0.632 161 V N 3.216 123.111 119.914 -0.031 0.000 2.458 161 V HA 0.290 4.410 4.120 0.000 0.000 0.287 161 V C 1.465 177.488 176.094 -0.119 0.000 1.009 161 V CA 0.859 63.128 62.300 -0.052 0.000 1.091 161 V CB -0.166 31.615 31.823 -0.070 0.000 0.960 161 V HN 0.971 nan 8.190 nan 0.000 0.476 162 R N 4.499 124.940 120.500 -0.099 0.000 2.596 162 R HA 0.583 4.923 4.340 0.000 0.000 0.216 162 R C -0.446 175.686 176.300 -0.281 0.000 1.348 162 R CA -0.792 55.230 56.100 -0.130 0.000 1.009 162 R CB 0.390 30.710 30.300 0.034 0.000 1.947 162 R HN 0.389 nan 8.270 nan 0.000 0.526 163 Y N -1.502 118.794 120.300 -0.006 0.000 2.613 163 Y HA 0.424 4.974 4.550 -0.000 0.000 0.359 163 Y C 1.837 177.736 175.900 -0.002 0.000 1.289 163 Y CA -0.156 57.939 58.100 -0.008 0.000 1.460 163 Y CB 0.261 38.715 38.460 -0.009 0.000 1.622 163 Y HN 0.685 nan 8.280 nan 0.000 0.631 164 A N -0.237 122.714 122.820 0.218 0.000 1.877 164 A HA -0.076 4.244 4.320 0.000 0.000 0.216 164 A C 0.126 177.768 177.584 0.097 0.000 1.186 164 A CA 1.693 53.801 52.037 0.118 0.000 0.620 164 A CB -0.826 18.229 19.000 0.091 0.000 0.822 164 A HN 0.760 nan 8.150 nan 0.000 0.443 165 D N -1.548 118.915 120.400 0.105 0.000 2.268 165 D HA 0.484 5.124 4.640 0.000 0.000 0.249 165 D C -0.398 175.949 176.300 0.078 0.000 1.008 165 D CA -0.356 53.679 54.000 0.058 0.000 0.939 165 D CB 1.093 41.901 40.800 0.013 0.000 1.170 165 D HN 0.248 nan 8.370 nan 0.000 0.468 166 E N 0.500 120.729 120.200 0.048 0.000 2.115 166 E HA 0.369 4.719 4.350 0.000 0.000 0.282 166 E C -0.670 175.953 176.600 0.039 0.000 0.987 166 E CA -0.570 55.862 56.400 0.053 0.000 0.797 166 E CB 0.816 30.535 29.700 0.032 0.000 1.086 166 E HN 0.236 nan 8.360 nan 0.000 0.397 167 V N 2.982 122.928 119.914 0.054 0.000 2.925 167 V HA 0.268 4.388 4.120 0.000 0.000 0.361 167 V C 0.381 176.499 176.094 0.040 0.000 1.361 167 V CA -0.235 62.080 62.300 0.024 0.000 1.184 167 V CB -0.599 31.212 31.823 -0.019 0.000 1.245 167 V HN 0.465 nan 8.190 nan 0.000 0.575 168 V N -1.116 118.825 119.914 0.044 0.000 3.185 168 V HA 0.624 4.744 4.120 0.000 0.000 0.305 168 V C 0.395 176.502 176.094 0.022 0.000 1.090 168 V CA -0.462 61.859 62.300 0.035 0.000 1.107 168 V CB 0.882 32.719 31.823 0.023 0.000 1.061 168 V HN 0.465 nan 8.190 nan 0.000 0.480 169 R N 1.237 121.750 120.500 0.021 0.000 2.598 169 R HA 0.666 5.006 4.340 0.000 0.000 0.279 169 R C -0.605 175.704 176.300 0.015 0.000 0.984 169 R CA -0.399 55.713 56.100 0.020 0.000 0.999 169 R CB 1.805 32.120 30.300 0.026 0.000 1.114 169 R HN 0.947 nan 8.270 nan 0.000 0.493 170 T N 2.563 117.128 114.554 0.018 0.000 2.879 170 T HA 0.375 4.725 4.350 0.000 0.000 0.290 170 T C -0.476 174.244 174.700 0.034 0.000 0.993 170 T CA -0.844 61.267 62.100 0.019 0.000 0.975 170 T CB 1.746 70.622 68.868 0.014 0.000 0.981 170 T HN 0.026 nan 8.240 nan 0.000 0.439 171 K N 3.142 123.574 120.400 0.053 0.000 2.345 171 K HA 0.276 4.596 4.320 0.000 0.000 0.255 171 K C 0.229 176.877 176.600 0.081 0.000 0.934 171 K CA -0.726 55.601 56.287 0.068 0.000 0.801 171 K CB 2.204 34.761 32.500 0.095 0.000 1.137 171 K HN 0.845 nan 8.250 nan 0.000 0.424 172 E N 1.504 121.741 120.200 0.061 0.000 2.413 172 E HA 0.285 4.635 4.350 0.000 0.000 0.263 172 E C -0.266 176.378 176.600 0.074 0.000 1.015 172 E CA -0.422 56.013 56.400 0.058 0.000 0.916 172 E CB 0.630 30.352 29.700 0.038 0.000 0.947 172 E HN 0.464 nan 8.360 nan 0.000 0.440 173 A N 3.190 126.059 122.820 0.081 0.000 2.313 173 A HA 0.410 4.730 4.320 0.000 0.000 0.261 173 A C -0.085 177.523 177.584 0.039 0.000 1.090 173 A CA -0.303 51.777 52.037 0.072 0.000 0.807 173 A CB 0.409 19.463 19.000 0.089 0.000 1.055 173 A HN 0.791 nan 8.150 nan 0.000 0.492 174 K N -0.827 119.586 120.400 0.021 0.000 2.533 174 K HA 0.679 4.999 4.320 0.000 0.000 0.284 174 K C -1.106 175.497 176.600 0.005 0.000 1.025 174 K CA -1.052 55.242 56.287 0.012 0.000 0.900 174 K CB 1.108 33.612 32.500 0.007 0.000 1.519 174 K HN 0.511 nan 8.250 nan 0.000 0.432 175 K N 0.117 120.519 120.400 0.003 0.000 3.294 175 K HA -0.090 4.230 4.320 0.000 0.000 0.277 175 K C -0.766 175.836 176.600 0.003 0.000 1.235 175 K CA 0.494 56.781 56.287 -0.000 0.000 0.818 175 K CB -1.152 31.343 32.500 -0.007 0.000 1.371 175 K HN 0.532 nan 8.250 nan 0.000 0.520 176 K N 0.000 120.404 120.400 0.006 0.000 2.780 176 K HA 0.000 4.320 4.320 0.000 0.000 0.191 176 K CA 0.000 56.291 56.287 0.007 0.000 0.838 176 K CB 0.000 32.507 32.500 0.011 0.000 1.064 176 K HN 0.000 nan 8.250 nan 0.000 0.543