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 3c6l_1_G DATA FIRST_RESID 1 DATA SEQUENCE IEADHVGTYG ISVYQSPGDI GQYTFEFDGD ELFYVDLDKK ETVWMLPEFG DATA SEQUENCE QLASFDPQGG LQNIAVVKHN LGVLTKRSNS TPATNEAPQA TVFPKSPVLL DATA SEQUENCE GQPNTLIcFV DNIFPPVINI TWLRNSKSVA DGVYETSFFV NRDYSFHKLS DATA SEQUENCE YLTFIPSDDD IYDcKVEHWG LEEPVLKHWE PE 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.115 176.117 -0.003 0.000 1.063 1 I CA 0.000 61.304 61.300 0.007 0.000 1.566 1 I CB 0.000 38.010 38.000 0.017 0.000 1.214 2 E N 3.405 123.600 120.200 -0.008 0.000 2.404 2 E HA 0.588 4.938 4.350 -0.000 0.000 0.261 2 E C 0.657 177.237 176.600 -0.034 0.000 1.074 2 E CA 0.657 57.048 56.400 -0.015 0.000 0.917 2 E CB 0.455 30.149 29.700 -0.011 0.000 0.965 2 E HN 0.455 nan 8.360 nan 0.000 0.433 3 A N 2.911 125.711 122.820 -0.032 0.000 1.411 3 A HA -0.138 4.181 4.320 -0.000 0.000 0.183 3 A C -0.624 176.905 177.584 -0.091 0.000 1.192 3 A CA 1.276 53.284 52.037 -0.048 0.000 0.677 3 A CB -1.414 17.562 19.000 -0.040 0.000 1.075 3 A HN 0.634 nan 8.150 nan 0.000 0.161 4 D N 0.166 120.495 120.400 -0.119 0.000 3.010 4 D HA 0.550 5.190 4.640 -0.000 0.000 0.353 4 D C -0.324 175.868 176.300 -0.180 0.000 1.415 4 D CA -0.341 53.512 54.000 -0.246 0.000 0.864 4 D CB -0.207 40.299 40.800 -0.489 0.000 1.445 4 D HN 0.860 nan 8.370 nan 0.000 0.516 5 H N -1.386 117.655 119.070 -0.049 0.000 2.905 5 H HA 0.055 4.611 4.556 -0.000 0.000 0.286 5 H C -0.729 174.525 175.328 -0.123 0.000 0.873 5 H CA 0.418 56.391 56.048 -0.124 0.000 1.294 5 H CB -0.414 29.368 29.762 0.033 0.000 1.096 5 H HN 0.320 nan 8.280 nan 0.000 0.655 6 V N 2.402 122.257 119.914 -0.098 0.000 2.610 6 V HA 0.433 4.552 4.120 -0.000 0.000 0.288 6 V C 0.691 176.662 176.094 -0.206 0.000 1.055 6 V CA -0.250 61.986 62.300 -0.107 0.000 0.902 6 V CB 2.127 33.888 31.823 -0.103 0.000 1.030 6 V HN 1.047 nan 8.190 nan 0.000 0.448 7 G N 2.101 110.784 108.800 -0.195 0.000 2.388 7 G HA2 0.649 4.609 3.960 -0.000 0.000 0.330 7 G HA3 0.649 4.609 3.960 -0.000 0.000 0.330 7 G C -0.398 174.103 174.900 -0.664 0.000 1.142 7 G CA -0.455 44.398 45.100 -0.411 0.000 0.908 7 G HN 0.526 nan 8.290 nan 0.000 0.473 8 T N 1.491 115.646 114.554 -0.665 0.000 2.809 8 T HA 0.319 4.669 4.350 -0.000 0.000 0.296 8 T C -1.221 173.035 174.700 -0.739 0.000 1.015 8 T CA -0.181 61.595 62.100 -0.540 0.000 0.954 8 T CB 0.640 69.337 68.868 -0.286 0.000 0.950 8 T HN 0.377 nan 8.240 nan 0.000 0.450 9 Y N 1.687 121.704 120.300 -0.471 0.000 2.902 9 Y HA 0.583 5.133 4.550 -0.000 0.000 0.353 9 Y C 1.101 176.498 175.900 -0.838 0.000 1.116 9 Y CA -1.465 56.046 58.100 -0.981 0.000 1.222 9 Y CB 0.698 38.808 38.460 -0.582 0.000 1.302 9 Y HN 0.966 nan 8.280 nan 0.000 0.590 10 G N 0.986 109.367 108.800 -0.698 0.000 3.442 10 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.224 10 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.224 10 G C -0.380 174.285 174.900 -0.391 0.000 0.988 10 G CA -0.753 44.127 45.100 -0.367 0.000 1.133 10 G HN 0.357 nan 8.290 nan 0.000 0.659 11 I N 3.354 123.643 120.570 -0.468 0.000 2.573 11 I HA 0.223 4.393 4.170 -0.000 0.000 0.295 11 I C 0.464 176.411 176.117 -0.283 0.000 1.141 11 I CA 0.432 61.568 61.300 -0.274 0.000 1.364 11 I CB 0.329 38.230 38.000 -0.166 0.000 1.447 11 I HN 0.276 nan 8.210 nan 0.000 0.571 12 S N 5.619 121.265 115.700 -0.090 0.000 2.640 12 S HA 0.652 5.122 4.470 -0.000 0.000 0.320 12 S C -0.515 174.175 174.600 0.152 0.000 1.097 12 S CA -0.820 57.439 58.200 0.097 0.000 1.092 12 S CB 1.523 64.887 63.200 0.274 0.000 0.988 12 S HN 0.214 nan 8.310 nan 0.000 0.470 13 V N 3.665 123.677 119.914 0.164 0.000 2.630 13 V HA 0.630 4.750 4.120 -0.000 0.000 0.305 13 V C -1.103 175.111 176.094 0.201 0.000 1.046 13 V CA -0.719 61.674 62.300 0.154 0.000 0.934 13 V CB 1.378 33.228 31.823 0.046 0.000 1.003 13 V HN 0.909 nan 8.190 nan 0.000 0.451 14 Y N 2.287 122.600 120.300 0.021 0.000 2.441 14 Y HA 0.479 5.029 4.550 -0.000 0.000 0.334 14 Y C -0.426 175.468 175.900 -0.010 0.000 1.061 14 Y CA -0.589 57.519 58.100 0.012 0.000 1.032 14 Y CB 2.011 40.498 38.460 0.045 0.000 1.266 14 Y HN 0.657 nan 8.280 nan 0.000 0.441 15 Q N 2.928 122.355 119.800 -0.621 0.000 2.293 15 Q HA 0.316 4.655 4.340 -0.000 0.000 0.261 15 Q C 0.515 176.292 176.000 -0.370 0.000 0.960 15 Q CA -0.348 55.236 55.803 -0.364 0.000 0.882 15 Q CB 2.192 30.759 28.738 -0.286 0.000 1.275 15 Q HN 0.828 nan 8.270 nan 0.000 0.445 16 S N 3.941 119.583 115.700 -0.098 0.000 2.344 16 S HA -0.073 4.397 4.470 -0.000 0.000 0.217 16 S C -0.502 174.085 174.600 -0.023 0.000 1.033 16 S CA 1.402 59.605 58.200 0.004 0.000 1.017 16 S CB -0.716 62.507 63.200 0.037 0.000 0.941 16 S HN 0.669 nan 8.310 nan 0.000 0.430 17 P HA -0.071 nan 4.420 nan 0.000 0.208 17 P C 1.571 178.853 177.300 -0.029 0.000 1.180 17 P CA 2.016 65.093 63.100 -0.040 0.000 0.935 17 P CB -1.063 30.596 31.700 -0.069 0.000 0.785 18 G N -1.407 107.371 108.800 -0.037 0.000 2.776 18 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.209 18 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.209 18 G C -0.115 174.754 174.900 -0.052 0.000 1.145 18 G CA 0.511 45.597 45.100 -0.024 0.000 0.791 18 G HN 0.326 nan 8.290 nan 0.000 0.530 19 D N -0.737 119.601 120.400 -0.102 0.000 2.746 19 D HA -0.151 4.489 4.640 -0.000 0.000 0.241 19 D C -0.132 176.065 176.300 -0.171 0.000 1.140 19 D CA 0.504 54.449 54.000 -0.090 0.000 0.707 19 D CB -1.224 39.615 40.800 0.065 0.000 1.034 19 D HN 0.387 nan 8.370 nan 0.000 0.423 20 I N 0.167 120.486 120.570 -0.418 0.000 2.378 20 I HA 0.633 4.803 4.170 -0.000 0.000 0.291 20 I C 1.252 177.110 176.117 -0.431 0.000 0.992 20 I CA -0.553 60.565 61.300 -0.303 0.000 1.154 20 I CB 2.102 39.970 38.000 -0.219 0.000 1.315 20 I HN 0.157 nan 8.210 nan 0.000 0.448 21 G N 4.285 113.047 108.800 -0.063 0.000 2.533 21 G HA2 0.687 4.647 3.960 -0.000 0.000 0.304 21 G HA3 0.687 4.647 3.960 -0.000 0.000 0.304 21 G C -1.635 173.349 174.900 0.140 0.000 1.263 21 G CA -0.422 44.776 45.100 0.163 0.000 0.964 21 G HN 0.568 nan 8.290 nan 0.000 0.479 22 Q N -0.047 119.864 119.800 0.184 0.000 2.331 22 Q HA 0.345 4.685 4.340 -0.000 0.000 0.249 22 Q C -2.457 173.694 176.000 0.252 0.000 0.913 22 Q CA -0.775 55.136 55.803 0.179 0.000 0.874 22 Q CB 2.077 30.864 28.738 0.082 0.000 1.384 22 Q HN 0.607 nan 8.270 nan 0.000 0.427 23 Y N 3.234 123.649 120.300 0.191 0.000 2.328 23 Y HA 0.654 5.204 4.550 -0.000 0.000 0.336 23 Y C -0.823 175.242 175.900 0.275 0.000 0.960 23 Y CA 0.103 58.341 58.100 0.230 0.000 1.134 23 Y CB 1.717 40.334 38.460 0.262 0.000 1.166 23 Y HN 0.682 nan 8.280 nan 0.000 0.464 24 T N 2.378 116.921 114.554 -0.019 0.000 2.812 24 T HA 0.672 5.022 4.350 -0.000 0.000 0.294 24 T C -1.675 172.979 174.700 -0.076 0.000 1.159 24 T CA -0.654 61.485 62.100 0.065 0.000 1.008 24 T CB 1.502 70.356 68.868 -0.022 0.000 1.289 24 T HN 0.300 nan 8.240 nan 0.000 0.514 25 F N 0.242 119.857 119.950 -0.558 0.000 2.563 25 F HA 0.737 5.263 4.527 -0.000 0.000 0.316 25 F C 0.159 175.719 175.800 -0.401 0.000 1.076 25 F CA -0.914 56.707 58.000 -0.632 0.000 0.921 25 F CB 2.439 40.636 39.000 -1.337 0.000 1.209 25 F HN 0.765 nan 8.300 nan 0.000 0.462 26 E N 2.231 122.374 120.200 -0.095 0.000 2.308 26 E HA 0.352 4.702 4.350 -0.000 0.000 0.275 26 E C -1.940 174.725 176.600 0.108 0.000 0.890 26 E CA -0.747 55.670 56.400 0.028 0.000 0.754 26 E CB 2.859 32.580 29.700 0.034 0.000 1.207 26 E HN 0.366 nan 8.360 nan 0.000 0.426 27 F N 3.473 123.455 119.950 0.053 0.000 2.460 27 F HA 0.274 4.801 4.527 -0.000 0.000 0.341 27 F C -0.147 175.706 175.800 0.088 0.000 1.130 27 F CA -0.759 57.279 58.000 0.063 0.000 0.962 27 F CB 0.847 39.947 39.000 0.165 0.000 1.171 27 F HN 0.470 nan 8.300 nan 0.000 0.436 28 D N 4.628 124.707 120.400 -0.535 0.000 2.772 28 D HA -0.196 4.444 4.640 -0.000 0.000 0.233 28 D C 1.218 177.452 176.300 -0.110 0.000 1.143 28 D CA 1.781 55.557 54.000 -0.374 0.000 0.700 28 D CB -0.974 39.565 40.800 -0.434 0.000 1.076 28 D HN 1.261 nan 8.370 nan 0.000 0.430 29 G N -0.523 108.261 108.800 -0.027 0.000 2.176 29 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.253 29 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.253 29 G C -0.029 174.971 174.900 0.166 0.000 0.979 29 G CA 0.459 45.599 45.100 0.068 0.000 0.641 29 G HN 0.466 nan 8.290 nan 0.000 0.530 30 D N 0.488 121.003 120.400 0.191 0.000 2.181 30 D HA 0.395 5.034 4.640 -0.000 0.000 0.248 30 D C 0.058 176.556 176.300 0.331 0.000 1.020 30 D CA -0.367 53.809 54.000 0.292 0.000 0.891 30 D CB 1.310 42.251 40.800 0.236 0.000 1.187 30 D HN 0.365 nan 8.370 nan 0.000 0.443 31 E N 2.228 122.651 120.200 0.371 0.000 2.223 31 E HA 0.072 4.421 4.350 -0.000 0.000 0.282 31 E C 0.756 177.419 176.600 0.106 0.000 1.046 31 E CA -0.305 56.184 56.400 0.149 0.000 0.857 31 E CB 0.756 30.454 29.700 -0.004 0.000 1.055 31 E HN 0.414 nan 8.360 nan 0.000 0.409 32 L N 5.110 126.340 121.223 0.013 0.000 2.072 32 L HA 0.021 4.361 4.340 -0.000 0.000 0.205 32 L C 0.372 177.197 176.870 -0.076 0.000 1.079 32 L CA 0.846 55.698 54.840 0.020 0.000 0.752 32 L CB -0.135 41.861 42.059 -0.105 0.000 0.906 32 L HN 0.576 nan 8.230 nan 0.000 0.436 33 F N -2.823 117.037 119.950 -0.150 0.000 2.944 33 F HA 0.420 4.947 4.527 -0.000 0.000 0.324 33 F C -1.583 174.200 175.800 -0.028 0.000 1.151 33 F CA -2.108 55.724 58.000 -0.280 0.000 0.883 33 F CB 0.663 39.011 39.000 -1.087 0.000 1.341 33 F HN -0.047 nan 8.300 nan 0.000 0.456 34 Y N -0.167 120.312 120.300 0.299 0.000 2.396 34 Y HA 0.753 5.302 4.550 -0.000 0.000 0.332 34 Y C -1.871 174.196 175.900 0.277 0.000 1.034 34 Y CA -1.907 56.364 58.100 0.285 0.000 1.057 34 Y CB 0.954 39.475 38.460 0.102 0.000 1.220 34 Y HN 0.636 nan 8.280 nan 0.000 0.440 35 V N 4.179 124.283 119.914 0.317 0.000 2.508 35 V HA 0.043 4.162 4.120 -0.000 0.000 0.281 35 V C 0.052 176.199 176.094 0.088 0.000 1.041 35 V CA -0.002 62.347 62.300 0.081 0.000 1.016 35 V CB 0.855 32.750 31.823 0.120 0.000 0.984 35 V HN 0.838 nan 8.190 nan 0.000 0.478 36 D N 4.576 124.942 120.400 -0.057 0.000 2.374 36 D HA 0.101 4.741 4.640 -0.000 0.000 0.240 36 D C 0.843 177.176 176.300 0.055 0.000 1.229 36 D CA -0.331 53.700 54.000 0.052 0.000 0.895 36 D CB 1.346 42.141 40.800 -0.009 0.000 1.046 36 D HN 0.313 nan 8.370 nan 0.000 0.498 37 L N 3.695 124.979 121.223 0.103 0.000 2.189 37 L HA -0.182 4.157 4.340 -0.000 0.000 0.214 37 L C 1.707 178.606 176.870 0.048 0.000 1.097 37 L CA 1.492 56.379 54.840 0.077 0.000 0.764 37 L CB -0.324 41.804 42.059 0.115 0.000 0.900 37 L HN 0.383 nan 8.230 nan 0.000 0.436 38 D N -0.828 119.602 120.400 0.051 0.000 2.320 38 D HA -0.035 4.605 4.640 -0.000 0.000 0.228 38 D C 1.868 178.178 176.300 0.017 0.000 0.978 38 D CA 0.759 54.781 54.000 0.035 0.000 0.905 38 D CB -0.157 40.669 40.800 0.044 0.000 1.051 38 D HN 0.198 nan 8.370 nan 0.000 0.471 39 K N 1.090 121.500 120.400 0.017 0.000 2.574 39 K HA -0.011 4.308 4.320 -0.000 0.000 0.193 39 K C 0.062 176.648 176.600 -0.022 0.000 1.035 39 K CA 0.212 56.499 56.287 0.001 0.000 0.982 39 K CB 0.181 32.685 32.500 0.006 0.000 0.795 39 K HN -0.026 nan 8.250 nan 0.000 0.491 40 K N 0.784 121.168 120.400 -0.028 0.000 2.971 40 K HA -0.220 4.100 4.320 -0.000 0.000 0.265 40 K C -0.272 176.277 176.600 -0.084 0.000 1.052 40 K CA 1.554 57.808 56.287 -0.055 0.000 0.780 40 K CB -2.035 30.433 32.500 -0.052 0.000 1.214 40 K HN 0.720 nan 8.250 nan 0.000 0.478 41 E N -0.998 119.150 120.200 -0.086 0.000 2.299 41 E HA 0.480 4.829 4.350 -0.000 0.000 0.265 41 E C -0.904 175.599 176.600 -0.163 0.000 0.911 41 E CA -1.003 55.332 56.400 -0.109 0.000 0.789 41 E CB 1.351 31.006 29.700 -0.075 0.000 1.246 41 E HN -0.051 nan 8.360 nan 0.000 0.427 42 T N 1.631 116.079 114.554 -0.175 0.000 2.728 42 T HA 0.305 4.655 4.350 -0.000 0.000 0.296 42 T C -0.413 174.160 174.700 -0.211 0.000 0.940 42 T CA -0.580 61.363 62.100 -0.260 0.000 1.013 42 T CB 0.651 69.344 68.868 -0.293 0.000 0.912 42 T HN 0.319 nan 8.240 nan 0.000 0.484 43 V N 4.182 123.850 119.914 -0.409 0.000 2.394 43 V HA 0.403 4.522 4.120 -0.000 0.000 0.282 43 V C -0.687 175.408 176.094 0.002 0.000 1.031 43 V CA -1.114 61.051 62.300 -0.225 0.000 0.881 43 V CB 0.885 32.383 31.823 -0.541 0.000 0.982 43 V HN 0.820 nan 8.190 nan 0.000 0.451 44 W N 4.364 125.712 121.300 0.080 0.000 2.391 44 W HA 0.518 5.178 4.660 -0.000 0.000 0.311 44 W C 1.113 177.707 176.519 0.124 0.000 1.087 44 W CA -0.802 56.651 57.345 0.180 0.000 1.209 44 W CB 1.291 30.844 29.460 0.155 0.000 1.273 44 W HN 0.610 nan 8.180 nan 0.000 0.482 45 M N 2.726 122.520 119.600 0.323 0.000 2.151 45 M HA -0.161 4.319 4.480 -0.000 0.000 0.256 45 M C 0.348 176.677 176.300 0.048 0.000 1.072 45 M CA 2.032 57.436 55.300 0.174 0.000 1.090 45 M CB -0.551 32.123 32.600 0.123 0.000 1.294 45 M HN 0.178 nan 8.290 nan 0.000 0.415 46 L N 1.303 122.493 121.223 -0.056 0.000 2.288 46 L HA 0.266 4.606 4.340 -0.000 0.000 0.283 46 L C -1.508 175.359 176.870 -0.004 0.000 1.072 46 L CA -1.730 53.009 54.840 -0.168 0.000 0.862 46 L CB 0.040 41.733 42.059 -0.610 0.000 1.245 46 L HN 0.208 nan 8.230 nan 0.000 0.432 47 P HA -0.301 nan 4.420 nan 0.000 0.219 47 P C 0.814 178.128 177.300 0.024 0.000 1.161 47 P CA 1.782 64.902 63.100 0.034 0.000 0.909 47 P CB 0.438 32.139 31.700 0.003 0.000 0.793 48 E N -0.876 119.366 120.200 0.070 0.000 2.171 48 E HA -0.178 4.172 4.350 -0.000 0.000 0.197 48 E C 1.939 178.617 176.600 0.129 0.000 0.997 48 E CA 1.059 57.516 56.400 0.095 0.000 0.810 48 E CB -1.011 28.771 29.700 0.137 0.000 0.738 48 E HN 0.253 nan 8.360 nan 0.000 0.467 49 F N 0.883 120.738 119.950 -0.158 0.000 2.269 49 F HA -0.012 4.515 4.527 -0.000 0.000 0.301 49 F C 2.415 177.749 175.800 -0.777 0.000 1.082 49 F CA 1.131 58.945 58.000 -0.310 0.000 1.360 49 F CB -1.091 37.868 39.000 -0.069 0.000 1.041 49 F HN 0.117 nan 8.300 nan 0.000 0.512 50 G N -0.912 107.494 108.800 -0.656 0.000 2.418 50 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.217 50 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.217 50 G C 1.572 176.179 174.900 -0.488 0.000 1.158 50 G CA 0.303 44.846 45.100 -0.930 0.000 0.771 50 G HN 0.236 nan 8.290 nan 0.000 0.545 51 Q N -0.417 119.210 119.800 -0.289 0.000 2.437 51 Q HA 0.132 4.472 4.340 -0.000 0.000 0.210 51 Q C 2.299 178.184 176.000 -0.191 0.000 0.972 51 Q CA 0.613 56.303 55.803 -0.189 0.000 0.903 51 Q CB 0.161 28.826 28.738 -0.121 0.000 0.967 51 Q HN 0.523 nan 8.270 nan 0.000 0.486 52 L N -1.829 119.242 121.223 -0.255 0.000 2.609 52 L HA 0.317 4.657 4.340 -0.000 0.000 0.230 52 L C 0.651 177.385 176.870 -0.226 0.000 1.064 52 L CA 0.091 54.794 54.840 -0.228 0.000 0.873 52 L CB 0.557 42.461 42.059 -0.259 0.000 1.139 52 L HN -0.115 nan 8.230 nan 0.000 0.490 53 A N -0.547 122.085 122.820 -0.313 0.000 2.566 53 A HA 0.793 5.113 4.320 -0.000 0.000 0.292 53 A C -0.690 176.781 177.584 -0.189 0.000 1.112 53 A CA -0.173 51.753 52.037 -0.185 0.000 0.707 53 A CB 1.651 20.614 19.000 -0.062 0.000 1.302 53 A HN 0.039 nan 8.150 nan 0.000 0.409 54 S N -0.641 115.108 115.700 0.082 0.000 2.732 54 S HA 0.903 5.373 4.470 -0.000 0.000 0.293 54 S C -1.215 173.581 174.600 0.326 0.000 1.159 54 S CA -0.597 57.721 58.200 0.197 0.000 0.847 54 S CB 1.697 64.923 63.200 0.043 0.000 1.169 54 S HN 1.906 nan 8.310 nan 0.000 0.501 55 F N 1.290 121.212 119.950 -0.047 0.000 2.670 55 F HA 0.340 4.867 4.527 -0.000 0.000 0.332 55 F C -1.353 174.306 175.800 -0.235 0.000 1.179 55 F CA -0.940 56.920 58.000 -0.233 0.000 1.076 55 F CB 1.435 40.040 39.000 -0.658 0.000 1.322 55 F HN 0.790 nan 8.300 nan 0.000 0.515 56 D N 8.322 128.255 120.400 -0.780 0.000 2.368 56 D HA 0.132 4.771 4.640 -0.000 0.000 0.268 56 D C -1.744 173.943 176.300 -1.022 0.000 1.298 56 D CA -1.317 52.260 54.000 -0.705 0.000 0.938 56 D CB 1.536 42.056 40.800 -0.466 0.000 1.101 56 D HN 0.309 nan 8.370 nan 0.000 0.509 57 P HA -0.202 nan 4.420 nan 0.000 0.216 57 P C 1.253 178.295 177.300 -0.431 0.000 1.154 57 P CA 1.134 63.935 63.100 -0.499 0.000 0.865 57 P CB 0.279 31.806 31.700 -0.288 0.000 0.789 58 Q N -0.469 119.122 119.800 -0.349 0.000 2.197 58 Q HA -0.127 4.213 4.340 -0.000 0.000 0.207 58 Q C 2.187 178.028 176.000 -0.266 0.000 0.984 58 Q CA 2.088 57.741 55.803 -0.250 0.000 0.869 58 Q CB -1.559 27.063 28.738 -0.194 0.000 0.906 58 Q HN 0.247 nan 8.270 nan 0.000 0.426 59 G N -1.189 107.381 108.800 -0.384 0.000 2.462 59 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.220 59 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.220 59 G C 1.240 175.997 174.900 -0.238 0.000 1.121 59 G CA 0.765 45.716 45.100 -0.249 0.000 0.758 59 G HN 0.526 nan 8.290 nan 0.000 0.559 60 G N 0.897 109.414 108.800 -0.471 0.000 2.439 60 G HA2 0.004 3.963 3.960 -0.000 0.000 0.212 60 G HA3 0.004 3.963 3.960 -0.000 0.000 0.212 60 G C 1.623 176.293 174.900 -0.383 0.000 1.199 60 G CA 0.604 45.152 45.100 -0.920 0.000 0.807 60 G HN 0.272 nan 8.290 nan 0.000 0.537 61 L N 0.688 121.779 121.223 -0.221 0.000 2.151 61 L HA -0.201 4.139 4.340 -0.000 0.000 0.215 61 L C 2.926 179.756 176.870 -0.067 0.000 1.084 61 L CA 1.501 56.282 54.840 -0.099 0.000 0.764 61 L CB -0.552 41.452 42.059 -0.092 0.000 0.891 61 L HN 0.173 nan 8.230 nan 0.000 0.435 62 Q N -0.408 119.345 119.800 -0.077 0.000 2.016 62 Q HA -0.159 4.181 4.340 -0.000 0.000 0.200 62 Q C 2.146 178.151 176.000 0.008 0.000 0.978 62 Q CA 1.807 57.590 55.803 -0.034 0.000 0.833 62 Q CB -0.354 28.370 28.738 -0.023 0.000 0.895 62 Q HN 0.604 nan 8.270 nan 0.000 0.427 63 N N 0.218 118.951 118.700 0.055 0.000 2.289 63 N HA -0.104 4.636 4.740 -0.000 0.000 0.184 63 N C 1.559 177.149 175.510 0.133 0.000 1.016 63 N CA 0.693 53.833 53.050 0.151 0.000 0.872 63 N CB -0.010 38.689 38.487 0.353 0.000 0.973 63 N HN 0.185 nan 8.380 nan 0.000 0.433 64 I N 0.408 121.040 120.570 0.104 0.000 2.676 64 I HA -0.059 4.111 4.170 -0.000 0.000 0.259 64 I C 1.960 178.028 176.117 -0.081 0.000 1.194 64 I CA 0.620 61.967 61.300 0.078 0.000 1.473 64 I CB -1.219 36.849 38.000 0.113 0.000 1.096 64 I HN 0.119 nan 8.210 nan 0.000 0.443 65 A N -0.040 122.748 122.820 -0.054 0.000 2.081 65 A HA 0.025 4.345 4.320 -0.000 0.000 0.214 65 A C 2.306 179.855 177.584 -0.058 0.000 1.158 65 A CA 0.588 52.574 52.037 -0.085 0.000 0.724 65 A CB -0.301 18.665 19.000 -0.057 0.000 0.826 65 A HN 0.214 nan 8.150 nan 0.000 0.463 66 V N -0.771 119.135 119.914 -0.014 0.000 3.235 66 V HA -0.071 4.048 4.120 -0.000 0.000 0.259 66 V C 2.301 178.423 176.094 0.048 0.000 1.133 66 V CA 1.207 63.523 62.300 0.025 0.000 1.128 66 V CB 0.253 32.101 31.823 0.041 0.000 0.757 66 V HN 0.331 nan 8.190 nan 0.000 0.469 67 V N 0.217 120.131 119.914 -0.000 0.000 2.331 67 V HA -0.156 3.964 4.120 -0.000 0.000 0.242 67 V C 2.378 178.399 176.094 -0.122 0.000 1.034 67 V CA 2.015 64.312 62.300 -0.005 0.000 1.027 67 V CB -0.460 31.392 31.823 0.048 0.000 0.667 67 V HN 0.533 nan 8.190 nan 0.000 0.457 68 K N -0.275 119.879 120.400 -0.409 0.000 2.160 68 K HA -0.312 4.008 4.320 -0.000 0.000 0.206 68 K C 2.138 178.645 176.600 -0.154 0.000 1.047 68 K CA 2.269 58.180 56.287 -0.627 0.000 0.930 68 K CB -0.252 31.753 32.500 -0.826 0.000 0.720 68 K HN 0.656 nan 8.250 nan 0.000 0.450 69 H N 0.682 119.665 119.070 -0.144 0.000 2.307 69 H HA -0.001 4.555 4.556 -0.000 0.000 0.303 69 H C 1.763 177.075 175.328 -0.026 0.000 1.073 69 H CA 2.107 58.117 56.048 -0.063 0.000 1.338 69 H CB -0.030 29.703 29.762 -0.048 0.000 1.389 69 H HN 0.291 nan 8.280 nan 0.000 0.503 70 N N 1.152 119.845 118.700 -0.011 0.000 2.058 70 N HA -0.165 4.575 4.740 -0.000 0.000 0.191 70 N C 2.214 177.690 175.510 -0.057 0.000 1.037 70 N CA 1.026 54.044 53.050 -0.053 0.000 0.848 70 N CB -0.722 37.782 38.487 0.029 0.000 1.021 70 N HN 0.311 nan 8.380 nan 0.000 0.422 71 L N 1.357 122.583 121.223 0.005 0.000 2.011 71 L HA -0.232 4.108 4.340 -0.000 0.000 0.225 71 L C 2.049 178.922 176.870 0.005 0.000 1.084 71 L CA 2.509 57.381 54.840 0.053 0.000 0.791 71 L CB -1.608 40.551 42.059 0.168 0.000 0.898 71 L HN 0.242 nan 8.230 nan 0.000 0.440 72 G N -0.980 107.798 108.800 -0.037 0.000 2.446 72 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.217 72 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.217 72 G C 1.699 176.541 174.900 -0.097 0.000 1.168 72 G CA 1.495 46.557 45.100 -0.063 0.000 0.771 72 G HN 0.404 nan 8.290 nan 0.000 0.551 73 V N 1.236 121.045 119.914 -0.176 0.000 2.252 73 V HA -0.146 3.974 4.120 -0.000 0.000 0.249 73 V C 2.736 178.790 176.094 -0.066 0.000 1.056 73 V CA 1.222 63.438 62.300 -0.141 0.000 1.022 73 V CB -0.544 31.178 31.823 -0.168 0.000 0.641 73 V HN 0.234 nan 8.190 nan 0.000 0.445 74 L N 0.083 121.279 121.223 -0.046 0.000 2.456 74 L HA -0.096 4.244 4.340 -0.000 0.000 0.224 74 L C 2.322 179.187 176.870 -0.008 0.000 1.148 74 L CA 1.792 56.622 54.840 -0.017 0.000 0.825 74 L CB -1.609 40.449 42.059 -0.002 0.000 0.937 74 L HN 0.461 nan 8.230 nan 0.000 0.450 75 T N -0.740 113.806 114.554 -0.013 0.000 2.978 75 T HA -0.070 4.279 4.350 -0.000 0.000 0.262 75 T C 1.843 176.537 174.700 -0.010 0.000 1.063 75 T CA 0.821 62.919 62.100 -0.004 0.000 1.140 75 T CB 0.214 69.082 68.868 0.001 0.000 0.886 75 T HN 0.343 nan 8.240 nan 0.000 0.470 76 K N 0.716 121.105 120.400 -0.018 0.000 2.314 76 K HA 0.185 4.505 4.320 -0.000 0.000 0.198 76 K C 2.385 178.978 176.600 -0.012 0.000 1.045 76 K CA 0.379 56.656 56.287 -0.016 0.000 0.988 76 K CB 0.153 32.640 32.500 -0.021 0.000 0.783 76 K HN 0.151 nan 8.250 nan 0.000 0.484 77 R N 0.292 120.784 120.500 -0.013 0.000 2.093 77 R HA 0.042 4.381 4.340 -0.000 0.000 0.224 77 R C 1.900 178.197 176.300 -0.005 0.000 1.101 77 R CA 0.923 57.018 56.100 -0.008 0.000 0.979 77 R CB -0.066 30.229 30.300 -0.008 0.000 0.877 77 R HN -0.025 nan 8.270 nan 0.000 0.441 78 S N 1.073 116.770 115.700 -0.004 0.000 2.660 78 S HA 0.041 4.511 4.470 -0.000 0.000 0.227 78 S C -0.019 174.579 174.600 -0.003 0.000 0.948 78 S CA -0.272 57.927 58.200 -0.002 0.000 0.948 78 S CB -0.384 62.816 63.200 0.001 0.000 0.779 78 S HN 0.266 nan 8.310 nan 0.000 0.487 79 N N 1.704 120.401 118.700 -0.005 0.000 2.716 79 N HA -0.157 4.582 4.740 -0.000 0.000 0.250 79 N C -0.712 174.794 175.510 -0.006 0.000 1.033 79 N CA 1.165 54.212 53.050 -0.006 0.000 0.727 79 N CB -1.925 36.559 38.487 -0.005 0.000 0.950 79 N HN 0.476 nan 8.380 nan 0.000 0.541 80 S N -1.264 114.433 115.700 -0.005 0.000 3.394 80 S HA -0.158 4.312 4.470 -0.000 0.000 0.490 80 S C 0.367 174.964 174.600 -0.006 0.000 0.702 80 S CA 1.039 59.236 58.200 -0.005 0.000 1.358 80 S CB -0.760 62.435 63.200 -0.008 0.000 1.128 80 S HN 0.681 nan 8.310 nan 0.000 0.775 81 T N 1.042 115.595 114.554 -0.002 0.000 2.876 81 T HA 0.804 5.153 4.350 -0.000 0.000 0.289 81 T C -1.625 173.076 174.700 0.001 0.000 1.014 81 T CA -1.580 60.518 62.100 -0.003 0.000 0.986 81 T CB 1.480 70.346 68.868 -0.003 0.000 1.021 81 T HN 0.395 nan 8.240 nan 0.000 0.458 82 P HA 0.519 nan 4.420 nan 0.000 0.272 82 P C -1.136 176.174 177.300 0.017 0.000 1.254 82 P CA -0.696 62.402 63.100 -0.003 0.000 0.795 82 P CB 0.226 31.914 31.700 -0.019 0.000 1.022 83 A N 0.109 122.953 122.820 0.040 0.000 2.522 83 A HA 0.407 4.726 4.320 -0.000 0.000 0.285 83 A C 0.148 177.766 177.584 0.057 0.000 1.198 83 A CA -0.553 51.524 52.037 0.067 0.000 0.742 83 A CB 0.394 19.542 19.000 0.248 0.000 1.176 83 A HN 0.607 nan 8.150 nan 0.000 0.444 84 T N 2.708 117.256 114.554 -0.009 0.000 2.866 84 T HA 0.032 4.381 4.350 -0.000 0.000 0.293 84 T C 0.657 175.391 174.700 0.058 0.000 1.005 84 T CA 0.622 62.725 62.100 0.005 0.000 1.162 84 T CB -0.798 68.056 68.868 -0.024 0.000 0.968 84 T HN 0.726 nan 8.240 nan 0.000 0.530 85 N N 3.709 122.477 118.700 0.113 0.000 2.371 85 N HA 0.209 4.948 4.740 -0.000 0.000 0.243 85 N C -0.330 175.300 175.510 0.200 0.000 1.287 85 N CA -0.269 52.914 53.050 0.222 0.000 0.911 85 N CB 0.452 39.050 38.487 0.184 0.000 1.142 85 N HN 0.595 nan 8.380 nan 0.000 0.451 86 E N 0.164 120.544 120.200 0.300 0.000 2.275 86 E HA 0.329 4.678 4.350 -0.000 0.000 0.270 86 E C -1.170 175.560 176.600 0.217 0.000 0.882 86 E CA -0.785 55.734 56.400 0.199 0.000 0.758 86 E CB 1.956 31.744 29.700 0.147 0.000 1.195 86 E HN 0.620 nan 8.360 nan 0.000 0.419 87 A N 5.256 128.162 122.820 0.143 0.000 2.491 87 A HA 0.340 4.660 4.320 -0.000 0.000 0.261 87 A C -1.953 175.658 177.584 0.045 0.000 1.101 87 A CA -0.787 51.319 52.037 0.115 0.000 0.772 87 A CB -0.311 18.737 19.000 0.081 0.000 1.043 87 A HN 0.250 nan 8.150 nan 0.000 0.501 88 P HA 0.212 nan 4.420 nan 0.000 0.275 88 P C -0.954 176.326 177.300 -0.033 0.000 1.266 88 P CA -0.112 62.946 63.100 -0.071 0.000 0.793 88 P CB 0.707 32.303 31.700 -0.173 0.000 1.074 89 Q N -0.539 119.237 119.800 -0.039 0.000 2.285 89 Q HA 0.619 4.959 4.340 -0.000 0.000 0.269 89 Q C -0.930 175.068 176.000 -0.003 0.000 1.030 89 Q CA -0.798 55.003 55.803 -0.003 0.000 0.788 89 Q CB 2.697 31.453 28.738 0.030 0.000 1.266 89 Q HN 0.538 nan 8.270 nan 0.000 0.438 90 A N 1.383 124.211 122.820 0.014 0.000 2.269 90 A HA 0.868 5.188 4.320 -0.000 0.000 0.319 90 A C -0.405 177.256 177.584 0.130 0.000 1.110 90 A CA -0.373 51.682 52.037 0.030 0.000 0.847 90 A CB 1.125 20.106 19.000 -0.032 0.000 1.161 90 A HN 0.601 nan 8.150 nan 0.000 0.497 91 T N 1.110 115.789 114.554 0.208 0.000 3.337 91 T HA 0.337 4.687 4.350 -0.000 0.000 0.321 91 T C -0.749 174.194 174.700 0.405 0.000 0.852 91 T CA -0.374 61.898 62.100 0.288 0.000 1.242 91 T CB 0.268 69.322 68.868 0.309 0.000 0.979 91 T HN 0.512 nan 8.240 nan 0.000 0.508 92 V N 4.251 124.347 119.914 0.302 0.000 2.649 92 V HA 0.847 4.967 4.120 -0.000 0.000 0.292 92 V C -0.190 176.115 176.094 0.352 0.000 1.055 92 V CA -0.382 62.046 62.300 0.213 0.000 1.023 92 V CB 0.240 32.116 31.823 0.089 0.000 0.992 92 V HN 0.822 nan 8.190 nan 0.000 0.480 93 F N 3.085 122.957 119.950 -0.130 0.000 2.746 93 F HA 0.736 5.263 4.527 -0.000 0.000 0.311 93 F C -3.298 172.403 175.800 -0.164 0.000 1.135 93 F CA -2.466 55.496 58.000 -0.064 0.000 0.954 93 F CB 1.197 40.235 39.000 0.062 0.000 1.276 93 F HN 0.330 nan 8.300 nan 0.000 0.440 94 P HA 0.213 nan 4.420 nan 0.000 0.281 94 P C -0.435 176.917 177.300 0.086 0.000 1.249 94 P CA -0.378 62.699 63.100 -0.039 0.000 0.810 94 P CB 2.377 34.200 31.700 0.205 0.000 1.008 95 K N 0.464 120.896 120.400 0.053 0.000 2.366 95 K HA 0.085 4.405 4.320 -0.000 0.000 0.198 95 K C -0.073 176.597 176.600 0.116 0.000 1.044 95 K CA 0.646 56.995 56.287 0.103 0.000 0.973 95 K CB 0.221 32.763 32.500 0.070 0.000 0.767 95 K HN 0.371 nan 8.250 nan 0.000 0.475 96 S N 0.980 116.747 115.700 0.112 0.000 2.537 96 S HA 0.319 4.789 4.470 -0.000 0.000 0.270 96 S C -2.858 171.816 174.600 0.123 0.000 1.142 96 S CA -1.239 57.018 58.200 0.095 0.000 0.870 96 S CB 1.970 65.198 63.200 0.046 0.000 1.112 96 S HN 0.090 nan 8.310 nan 0.000 0.466 97 P HA -0.051 nan 4.420 nan 0.000 0.269 97 P C -0.494 176.892 177.300 0.143 0.000 1.185 97 P CA -0.025 63.153 63.100 0.130 0.000 0.769 97 P CB 0.236 31.989 31.700 0.089 0.000 0.809 98 V N 3.493 123.521 119.914 0.190 0.000 2.149 98 V HA -0.003 4.117 4.120 -0.000 0.000 0.245 98 V C 0.654 176.825 176.094 0.129 0.000 1.349 98 V CA -0.201 62.230 62.300 0.219 0.000 1.289 98 V CB -0.897 31.122 31.823 0.326 0.000 1.401 98 V HN 0.328 nan 8.190 nan 0.000 0.501 99 L N 4.401 125.665 121.223 0.068 0.000 2.433 99 L HA 0.256 4.596 4.340 -0.000 0.000 0.284 99 L C 0.472 177.357 176.870 0.024 0.000 1.120 99 L CA -0.102 54.759 54.840 0.036 0.000 0.879 99 L CB 0.289 42.353 42.059 0.010 0.000 1.232 99 L HN 0.413 nan 8.230 nan 0.000 0.454 100 L N 4.545 125.795 121.223 0.045 0.000 2.771 100 L HA -0.084 4.256 4.340 -0.000 0.000 0.278 100 L C 1.409 178.289 176.870 0.017 0.000 1.175 100 L CA 1.193 56.059 54.840 0.045 0.000 0.973 100 L CB -0.236 41.849 42.059 0.044 0.000 1.286 100 L HN 1.009 nan 8.230 nan 0.000 0.481 101 G N 2.949 111.753 108.800 0.007 0.000 2.217 101 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.246 101 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.246 101 G C 0.304 175.176 174.900 -0.046 0.000 0.990 101 G CA 0.316 45.409 45.100 -0.011 0.000 0.627 101 G HN 0.613 nan 8.290 nan 0.000 0.522 102 Q N 1.474 121.235 119.800 -0.065 0.000 2.279 102 Q HA 0.533 4.873 4.340 -0.000 0.000 0.256 102 Q C -2.470 173.429 176.000 -0.167 0.000 0.937 102 Q CA -2.039 53.711 55.803 -0.087 0.000 0.933 102 Q CB 1.148 29.850 28.738 -0.061 0.000 1.189 102 Q HN 0.163 nan 8.270 nan 0.000 0.417 103 P HA -0.055 nan 4.420 nan 0.000 0.260 103 P C -1.111 176.030 177.300 -0.266 0.000 1.185 103 P CA 0.437 63.407 63.100 -0.216 0.000 0.763 103 P CB 0.473 32.092 31.700 -0.134 0.000 0.776 104 N N 1.863 120.285 118.700 -0.463 0.000 2.966 104 N HA 0.495 5.235 4.740 -0.000 0.000 0.314 104 N C -1.090 174.239 175.510 -0.300 0.000 1.397 104 N CA -0.388 52.407 53.050 -0.425 0.000 0.776 104 N CB 1.818 39.918 38.487 -0.644 0.000 1.576 104 N HN 0.066 nan 8.380 nan 0.000 0.592 105 T N 0.881 115.415 114.554 -0.034 0.000 2.893 105 T HA 0.505 4.855 4.350 -0.000 0.000 0.293 105 T C -1.105 173.676 174.700 0.134 0.000 1.027 105 T CA -0.412 61.731 62.100 0.071 0.000 0.988 105 T CB 1.649 70.525 68.868 0.013 0.000 1.043 105 T HN 0.300 nan 8.240 nan 0.000 0.461 106 L N 3.351 124.486 121.223 -0.146 0.000 2.341 106 L HA 0.675 5.015 4.340 -0.000 0.000 0.278 106 L C -1.176 175.435 176.870 -0.432 0.000 1.005 106 L CA -0.703 53.816 54.840 -0.534 0.000 0.818 106 L CB 1.002 42.345 42.059 -1.193 0.000 1.259 106 L HN 0.621 nan 8.230 nan 0.000 0.418 107 I N 3.887 124.167 120.570 -0.483 0.000 2.441 107 I HA 0.355 4.525 4.170 -0.000 0.000 0.295 107 I C -0.714 175.191 176.117 -0.354 0.000 0.994 107 I CA -0.575 60.448 61.300 -0.462 0.000 1.144 107 I CB 1.774 39.337 38.000 -0.728 0.000 1.314 107 I HN 0.546 nan 8.210 nan 0.000 0.445 108 c N 7.194 125.737 118.600 -0.095 0.000 2.321 108 c HA 0.466 5.036 4.570 -0.000 0.000 0.323 108 c C -0.434 173.649 174.090 -0.012 0.000 1.191 108 c CA -0.635 55.643 56.329 -0.084 0.000 1.455 108 c CB -0.409 41.875 42.510 -0.376 0.000 2.083 108 c HN 0.638 nan 8.230 nan 0.000 0.442 109 F N 6.374 126.325 119.950 0.003 0.000 2.411 109 F HA 0.633 5.160 4.527 -0.000 0.000 0.355 109 F C -0.214 175.596 175.800 0.017 0.000 1.117 109 F CA -0.115 57.920 58.000 0.058 0.000 1.139 109 F CB 1.101 40.217 39.000 0.193 0.000 1.120 109 F HN 0.402 nan 8.300 nan 0.000 0.493 110 V N 6.059 125.650 119.914 -0.538 0.000 2.444 110 V HA 0.364 4.484 4.120 -0.000 0.000 0.294 110 V C -0.563 175.209 176.094 -0.536 0.000 1.022 110 V CA -0.754 61.317 62.300 -0.381 0.000 0.850 110 V CB 1.320 32.993 31.823 -0.249 0.000 0.992 110 V HN 0.669 nan 8.190 nan 0.000 0.426 111 D N 3.179 123.372 120.400 -0.345 0.000 2.497 111 D HA 0.337 4.977 4.640 -0.000 0.000 0.243 111 D C 0.121 176.393 176.300 -0.046 0.000 1.039 111 D CA -0.676 53.201 54.000 -0.205 0.000 1.052 111 D CB 1.672 42.423 40.800 -0.083 0.000 1.344 111 D HN 0.589 nan 8.370 nan 0.000 0.553 112 N N 0.475 119.190 118.700 0.025 0.000 2.641 112 N HA -0.191 4.548 4.740 -0.000 0.000 0.267 112 N C -1.339 174.201 175.510 0.049 0.000 1.087 112 N CA 0.464 53.544 53.050 0.050 0.000 0.731 112 N CB -1.376 37.127 38.487 0.027 0.000 0.886 112 N HN 0.343 nan 8.380 nan 0.000 0.547 113 I N 1.588 122.221 120.570 0.104 0.000 2.362 113 I HA 0.563 4.732 4.170 -0.000 0.000 0.289 113 I C -0.442 175.820 176.117 0.242 0.000 0.994 113 I CA -0.793 60.523 61.300 0.026 0.000 1.158 113 I CB 0.944 38.952 38.000 0.013 0.000 1.315 113 I HN 0.215 nan 8.210 nan 0.000 0.451 114 F N 9.338 129.345 119.950 0.095 0.000 2.683 114 F HA 0.389 4.915 4.527 -0.000 0.000 0.333 114 F C -2.720 173.300 175.800 0.367 0.000 1.160 114 F CA -1.670 56.472 58.000 0.237 0.000 1.099 114 F CB 1.803 40.913 39.000 0.182 0.000 1.344 114 F HN 0.203 nan 8.300 nan 0.000 0.534 115 P HA 0.223 nan 4.420 nan 0.000 0.272 115 P C -2.689 174.440 177.300 -0.285 0.000 1.240 115 P CA -1.303 61.519 63.100 -0.463 0.000 0.791 115 P CB 0.394 31.976 31.700 -0.197 0.000 0.978 116 P HA 0.070 nan 4.420 nan 0.000 0.238 116 P C -0.683 176.126 177.300 -0.817 0.000 1.729 116 P CA 0.327 62.694 63.100 -1.221 0.000 1.055 116 P CB -0.406 30.123 31.700 -1.951 0.000 1.980 117 V N 4.096 123.787 119.914 -0.372 0.000 2.532 117 V HA 0.484 4.604 4.120 -0.000 0.000 0.294 117 V C -0.092 175.888 176.094 -0.189 0.000 1.036 117 V CA -0.597 61.532 62.300 -0.285 0.000 0.876 117 V CB 2.507 34.050 31.823 -0.466 0.000 1.012 117 V HN 0.268 nan 8.190 nan 0.000 0.432 118 I N 3.663 124.183 120.570 -0.082 0.000 2.787 118 I HA 0.522 4.692 4.170 -0.000 0.000 0.294 118 I C -1.565 174.491 176.117 -0.102 0.000 1.365 118 I CA -0.426 60.832 61.300 -0.069 0.000 1.029 118 I CB 2.679 40.667 38.000 -0.020 0.000 1.313 118 I HN 0.510 nan 8.210 nan 0.000 0.431 119 N N 8.072 126.694 118.700 -0.129 0.000 2.546 119 N HA 0.517 5.257 4.740 -0.000 0.000 0.238 119 N C -1.157 174.275 175.510 -0.130 0.000 0.984 119 N CA -0.136 52.840 53.050 -0.124 0.000 0.935 119 N CB 1.553 39.968 38.487 -0.120 0.000 1.122 119 N HN 0.430 nan 8.380 nan 0.000 0.510 120 I N 1.838 122.319 120.570 -0.149 0.000 2.362 120 I HA 0.310 4.480 4.170 -0.000 0.000 0.289 120 I C 0.154 176.151 176.117 -0.199 0.000 0.994 120 I CA -0.484 60.693 61.300 -0.205 0.000 1.158 120 I CB 1.540 39.394 38.000 -0.243 0.000 1.315 120 I HN 0.306 nan 8.210 nan 0.000 0.451 121 T N 0.437 114.851 114.554 -0.232 0.000 2.909 121 T HA 0.535 4.885 4.350 -0.000 0.000 0.299 121 T C -1.028 173.546 174.700 -0.210 0.000 1.073 121 T CA -0.831 61.187 62.100 -0.138 0.000 0.999 121 T CB 1.319 70.155 68.868 -0.053 0.000 1.098 121 T HN 0.338 nan 8.240 nan 0.000 0.477 122 W N 0.760 122.042 121.300 -0.030 0.000 2.298 122 W HA 0.766 5.425 4.660 -0.000 0.000 0.358 122 W C -0.460 176.073 176.519 0.024 0.000 1.241 122 W CA -1.097 56.240 57.345 -0.014 0.000 1.385 122 W CB 0.916 30.352 29.460 -0.039 0.000 1.225 122 W HN 0.533 nan 8.180 nan 0.000 0.654 123 L N 1.938 123.373 121.223 0.354 0.000 2.476 123 L HA 0.413 4.753 4.340 -0.000 0.000 0.269 123 L C -0.368 176.694 176.870 0.320 0.000 0.965 123 L CA -1.005 53.985 54.840 0.250 0.000 0.845 123 L CB 2.044 44.191 42.059 0.147 0.000 1.259 123 L HN 0.365 nan 8.230 nan 0.000 0.403 124 R N 4.008 124.669 120.500 0.269 0.000 2.247 124 R HA 0.336 4.675 4.340 -0.000 0.000 0.329 124 R C 0.222 176.586 176.300 0.107 0.000 1.014 124 R CA 0.016 56.272 56.100 0.260 0.000 0.907 124 R CB 0.291 30.769 30.300 0.297 0.000 1.146 124 R HN 0.808 nan 8.270 nan 0.000 0.499 125 N N 1.000 119.730 118.700 0.050 0.000 1.910 125 N HA -0.309 4.431 4.740 -0.000 0.000 0.214 125 N C 0.261 175.789 175.510 0.030 0.000 1.113 125 N CA 2.590 55.650 53.050 0.018 0.000 3.595 125 N CB -1.032 37.460 38.487 0.008 0.000 0.733 125 N HN 0.639 nan 8.380 nan 0.000 0.352 126 S N -2.188 113.542 115.700 0.050 0.000 3.294 126 S HA 0.127 4.596 4.470 -0.000 0.000 0.195 126 S C 0.045 174.678 174.600 0.056 0.000 0.943 126 S CA -0.325 57.899 58.200 0.040 0.000 1.266 126 S CB 1.170 64.383 63.200 0.022 0.000 1.152 126 S HN 0.228 nan 8.310 nan 0.000 0.386 127 K N 2.158 122.596 120.400 0.063 0.000 2.440 127 K HA 0.436 4.755 4.320 -0.000 0.000 0.270 127 K C -0.493 176.162 176.600 0.090 0.000 0.980 127 K CA 0.276 56.603 56.287 0.067 0.000 0.953 127 K CB 0.312 32.851 32.500 0.065 0.000 0.925 127 K HN 0.222 nan 8.250 nan 0.000 0.497 128 S N 1.202 116.950 115.700 0.079 0.000 2.475 128 S HA 0.147 4.617 4.470 -0.000 0.000 0.281 128 S C -0.577 174.083 174.600 0.100 0.000 1.198 128 S CA -0.753 57.504 58.200 0.095 0.000 1.063 128 S CB 1.195 64.437 63.200 0.069 0.000 0.972 128 S HN 0.370 nan 8.310 nan 0.000 0.486 129 V N 3.516 123.507 119.914 0.129 0.000 2.617 129 V HA 0.746 4.865 4.120 -0.000 0.000 0.298 129 V C 0.538 176.686 176.094 0.090 0.000 1.048 129 V CA 0.052 62.413 62.300 0.100 0.000 0.964 129 V CB 1.429 33.307 31.823 0.091 0.000 1.004 129 V HN 0.996 nan 8.190 nan 0.000 0.466 130 A N 3.912 126.769 122.820 0.061 0.000 2.074 130 A HA 0.347 4.667 4.320 -0.000 0.000 0.200 130 A C 0.523 178.132 177.584 0.042 0.000 1.335 130 A CA 0.100 52.171 52.037 0.056 0.000 0.922 130 A CB 0.064 19.093 19.000 0.048 0.000 0.972 130 A HN 0.829 nan 8.150 nan 0.000 0.475 131 D N -0.572 119.843 120.400 0.026 0.000 2.255 131 D HA 0.423 5.062 4.640 -0.000 0.000 0.249 131 D C 0.895 177.188 176.300 -0.011 0.000 1.078 131 D CA 0.395 54.404 54.000 0.015 0.000 0.896 131 D CB 1.192 41.999 40.800 0.012 0.000 1.194 131 D HN 0.666 nan 8.370 nan 0.000 0.429 132 G N 0.786 109.581 108.800 -0.009 0.000 2.176 132 G HA2 -0.250 3.709 3.960 -0.000 0.000 0.253 132 G HA3 -0.250 3.709 3.960 -0.000 0.000 0.253 132 G C 0.086 174.961 174.900 -0.041 0.000 0.979 132 G CA 0.100 45.177 45.100 -0.039 0.000 0.641 132 G HN 0.534 nan 8.290 nan 0.000 0.530 133 V N 1.572 121.490 119.914 0.007 0.000 2.304 133 V HA 0.580 4.700 4.120 -0.000 0.000 0.269 133 V C 0.022 176.224 176.094 0.180 0.000 1.036 133 V CA -0.863 61.470 62.300 0.055 0.000 0.840 133 V CB 0.629 32.508 31.823 0.093 0.000 1.036 133 V HN 0.367 nan 8.190 nan 0.000 0.466 134 Y N 3.802 124.160 120.300 0.097 0.000 2.534 134 Y HA 0.737 5.286 4.550 -0.000 0.000 0.329 134 Y C -0.041 175.972 175.900 0.189 0.000 1.154 134 Y CA -1.169 57.001 58.100 0.118 0.000 1.192 134 Y CB 1.687 40.203 38.460 0.094 0.000 1.275 134 Y HN 0.657 nan 8.280 nan 0.000 0.491 135 E N 1.485 121.177 120.200 -0.846 0.000 2.352 135 E HA 0.339 4.689 4.350 -0.000 0.000 0.280 135 E C -1.393 174.619 176.600 -0.979 0.000 0.930 135 E CA -0.730 55.300 56.400 -0.617 0.000 0.765 135 E CB 1.610 31.090 29.700 -0.368 0.000 1.219 135 E HN 0.791 nan 8.360 nan 0.000 0.434 136 T N 0.127 114.380 114.554 -0.501 0.000 2.810 136 T HA 0.491 4.841 4.350 -0.000 0.000 0.277 136 T C 0.828 175.179 174.700 -0.582 0.000 0.973 136 T CA -0.258 61.602 62.100 -0.400 0.000 0.949 136 T CB 1.146 70.024 68.868 0.016 0.000 1.075 136 T HN 0.446 nan 8.240 nan 0.000 0.537 137 S N -0.441 114.867 115.700 -0.652 0.000 2.546 137 S HA 0.498 4.968 4.470 -0.000 0.000 0.265 137 S C -0.507 173.618 174.600 -0.791 0.000 1.190 137 S CA -0.859 56.899 58.200 -0.738 0.000 1.014 137 S CB -0.400 62.450 63.200 -0.582 0.000 1.087 137 S HN 0.529 nan 8.310 nan 0.000 0.525 138 F N 1.103 120.813 119.950 -0.400 0.000 2.391 138 F HA 0.482 5.009 4.527 -0.000 0.000 0.359 138 F C -0.388 175.296 175.800 -0.194 0.000 1.122 138 F CA -1.073 56.757 58.000 -0.284 0.000 1.120 138 F CB 0.027 38.778 39.000 -0.415 0.000 1.142 138 F HN 0.308 nan 8.300 nan 0.000 0.483 139 F N 2.842 122.784 119.950 -0.015 0.000 2.396 139 F HA 0.426 4.953 4.527 -0.000 0.000 0.343 139 F C 0.293 176.171 175.800 0.130 0.000 1.104 139 F CA -1.056 56.882 58.000 -0.104 0.000 1.161 139 F CB 0.747 39.374 39.000 -0.621 0.000 1.146 139 F HN 0.186 nan 8.300 nan 0.000 0.522 140 V N 1.245 121.372 119.914 0.355 0.000 2.686 140 V HA 0.374 4.494 4.120 -0.000 0.000 0.295 140 V C -0.195 176.007 176.094 0.179 0.000 1.055 140 V CA -0.873 61.540 62.300 0.188 0.000 1.050 140 V CB 0.639 32.542 31.823 0.134 0.000 0.984 140 V HN 0.663 nan 8.190 nan 0.000 0.482 141 N N 3.008 121.742 118.700 0.057 0.000 2.384 141 N HA 0.376 5.116 4.740 -0.000 0.000 0.301 141 N C 1.075 176.539 175.510 -0.076 0.000 1.133 141 N CA -0.731 52.347 53.050 0.047 0.000 0.853 141 N CB 2.198 40.714 38.487 0.048 0.000 1.241 141 N HN 0.740 nan 8.380 nan 0.000 0.502 142 R N 0.065 120.489 120.500 -0.127 0.000 2.152 142 R HA -0.102 4.238 4.340 -0.000 0.000 0.232 142 R C 0.148 176.080 176.300 -0.615 0.000 1.117 142 R CA 1.203 57.129 56.100 -0.289 0.000 0.981 142 R CB -0.426 29.753 30.300 -0.203 0.000 0.870 142 R HN 0.475 nan 8.270 nan 0.000 0.451 143 D N 0.831 120.995 120.400 -0.393 0.000 2.400 143 D HA -0.126 4.514 4.640 -0.000 0.000 0.243 143 D C -0.422 175.710 176.300 -0.280 0.000 1.184 143 D CA -0.485 53.292 54.000 -0.372 0.000 0.853 143 D CB -0.896 39.791 40.800 -0.188 0.000 0.944 143 D HN 0.475 nan 8.370 nan 0.000 0.501 144 Y N -0.426 119.799 120.300 -0.124 0.000 3.396 144 Y HA -0.348 4.202 4.550 -0.000 0.000 0.214 144 Y C 0.832 176.615 175.900 -0.194 0.000 1.203 144 Y CA 0.282 58.281 58.100 -0.170 0.000 1.401 144 Y CB -2.051 36.355 38.460 -0.091 0.000 1.409 144 Y HN 0.358 nan 8.280 nan 0.000 0.594 145 S N -0.989 114.647 115.700 -0.106 0.000 2.786 145 S HA 0.927 5.397 4.470 -0.000 0.000 0.307 145 S C -0.689 173.700 174.600 -0.352 0.000 1.121 145 S CA -0.784 57.412 58.200 -0.008 0.000 0.975 145 S CB 2.181 65.435 63.200 0.091 0.000 1.220 145 S HN 0.153 nan 8.310 nan 0.000 0.550 146 F N 0.073 120.134 119.950 0.186 0.000 2.640 146 F HA 0.595 5.122 4.527 -0.000 0.000 0.324 146 F C 0.198 176.133 175.800 0.225 0.000 1.077 146 F CA -0.727 57.383 58.000 0.183 0.000 0.965 146 F CB 1.873 40.915 39.000 0.069 0.000 1.351 146 F HN 0.855 nan 8.300 nan 0.000 0.487 147 H N 0.136 119.427 119.070 0.368 0.000 2.806 147 H HA 0.565 5.121 4.556 -0.000 0.000 0.367 147 H C -1.925 173.526 175.328 0.205 0.000 1.136 147 H CA -1.042 55.071 56.048 0.109 0.000 1.178 147 H CB 2.458 32.136 29.762 -0.140 0.000 1.718 147 H HN 0.699 nan 8.280 nan 0.000 0.540 148 K N 3.290 123.712 120.400 0.038 0.000 2.375 148 K HA 0.560 4.880 4.320 -0.000 0.000 0.249 148 K C -1.567 174.972 176.600 -0.103 0.000 0.942 148 K CA -0.797 55.450 56.287 -0.066 0.000 0.806 148 K CB 2.189 34.550 32.500 -0.232 0.000 1.227 148 K HN 0.598 nan 8.250 nan 0.000 0.430 149 L N 1.616 122.814 121.223 -0.042 0.000 2.362 149 L HA 0.458 4.798 4.340 -0.000 0.000 0.271 149 L C -0.619 176.068 176.870 -0.306 0.000 1.002 149 L CA -0.737 54.020 54.840 -0.138 0.000 0.818 149 L CB 2.147 44.181 42.059 -0.042 0.000 1.298 149 L HN 0.629 nan 8.230 nan 0.000 0.420 150 S N 1.332 116.811 115.700 -0.369 0.000 2.557 150 S HA 0.673 5.143 4.470 -0.000 0.000 0.291 150 S C -1.198 173.308 174.600 -0.157 0.000 1.116 150 S CA -0.422 57.666 58.200 -0.186 0.000 0.992 150 S CB 0.689 63.868 63.200 -0.036 0.000 1.028 150 S HN 0.328 nan 8.310 nan 0.000 0.484 151 Y N 2.994 123.414 120.300 0.200 0.000 2.488 151 Y HA 0.735 5.284 4.550 -0.000 0.000 0.325 151 Y C 0.156 175.928 175.900 -0.213 0.000 1.204 151 Y CA -1.231 56.894 58.100 0.042 0.000 1.229 151 Y CB 1.151 39.639 38.460 0.046 0.000 1.274 151 Y HN 0.524 nan 8.280 nan 0.000 0.493 152 L N 2.616 123.607 121.223 -0.387 0.000 2.666 152 L HA 0.227 4.567 4.340 -0.000 0.000 0.258 152 L C -0.715 175.892 176.870 -0.438 0.000 0.991 152 L CA -0.481 53.917 54.840 -0.736 0.000 0.916 152 L CB 0.990 41.897 42.059 -1.921 0.000 1.199 152 L HN 0.898 nan 8.230 nan 0.000 0.439 153 T N 1.338 115.773 114.554 -0.200 0.000 2.916 153 T HA 0.483 4.833 4.350 -0.000 0.000 0.303 153 T C -0.235 174.448 174.700 -0.027 0.000 1.025 153 T CA -0.150 61.904 62.100 -0.078 0.000 1.142 153 T CB 0.709 69.527 68.868 -0.083 0.000 0.947 153 T HN 0.421 nan 8.240 nan 0.000 0.544 154 F N 1.123 120.915 119.950 -0.264 0.000 2.726 154 F HA 0.821 5.348 4.527 -0.000 0.000 0.324 154 F C -1.746 174.020 175.800 -0.057 0.000 1.140 154 F CA -2.347 55.536 58.000 -0.195 0.000 0.964 154 F CB 1.001 39.782 39.000 -0.365 0.000 1.399 154 F HN 0.391 nan 8.300 nan 0.000 0.491 155 I N 2.874 123.438 120.570 -0.010 0.000 2.410 155 I HA 0.343 4.512 4.170 -0.000 0.000 0.286 155 I C -2.568 173.627 176.117 0.130 0.000 1.009 155 I CA -2.202 59.038 61.300 -0.100 0.000 1.111 155 I CB 1.479 39.485 38.000 0.010 0.000 1.262 155 I HN 0.380 nan 8.210 nan 0.000 0.443 156 P HA 0.169 nan 4.420 nan 0.000 0.268 156 P C -0.319 177.116 177.300 0.225 0.000 1.205 156 P CA 0.133 63.417 63.100 0.307 0.000 0.771 156 P CB 1.698 33.522 31.700 0.207 0.000 0.858 157 S N 0.131 115.977 115.700 0.243 0.000 2.588 157 S HA 0.229 4.699 4.470 -0.000 0.000 0.269 157 S C 0.333 174.980 174.600 0.078 0.000 1.157 157 S CA -0.440 57.837 58.200 0.127 0.000 0.824 157 S CB 1.415 64.678 63.200 0.105 0.000 1.126 157 S HN 0.458 nan 8.310 nan 0.000 0.464 158 D N 0.586 121.010 120.400 0.039 0.000 2.240 158 D HA 0.012 4.652 4.640 -0.000 0.000 0.206 158 D C 0.530 176.825 176.300 -0.009 0.000 0.963 158 D CA 1.172 55.178 54.000 0.009 0.000 0.863 158 D CB 0.038 40.843 40.800 0.009 0.000 0.973 158 D HN 0.610 nan 8.370 nan 0.000 0.501 159 D N -0.134 120.265 120.400 -0.002 0.000 2.889 159 D HA 0.161 4.801 4.640 -0.000 0.000 0.243 159 D C -0.911 175.371 176.300 -0.031 0.000 1.270 159 D CA -0.539 53.454 54.000 -0.011 0.000 0.838 159 D CB -0.183 40.617 40.800 0.000 0.000 1.040 159 D HN 0.134 nan 8.370 nan 0.000 0.480 160 D N -0.675 119.685 120.400 -0.066 0.000 2.654 160 D HA 0.400 5.040 4.640 -0.000 0.000 0.231 160 D C -0.952 175.215 176.300 -0.222 0.000 1.239 160 D CA -0.655 53.257 54.000 -0.146 0.000 0.790 160 D CB 0.838 41.522 40.800 -0.193 0.000 1.480 160 D HN 0.098 nan 8.370 nan 0.000 0.442 161 I N 0.396 120.821 120.570 -0.243 0.000 2.582 161 I HA 0.376 4.546 4.170 -0.000 0.000 0.292 161 I C -1.225 174.812 176.117 -0.133 0.000 1.066 161 I CA -0.976 60.250 61.300 -0.122 0.000 1.053 161 I CB 1.784 39.857 38.000 0.122 0.000 1.241 161 I HN 0.278 nan 8.210 nan 0.000 0.421 162 Y N 3.143 123.642 120.300 0.331 0.000 2.409 162 Y HA 0.505 5.054 4.550 -0.000 0.000 0.339 162 Y C -0.143 175.996 175.900 0.398 0.000 1.033 162 Y CA -0.867 57.429 58.100 0.327 0.000 1.094 162 Y CB 1.357 39.974 38.460 0.260 0.000 1.210 162 Y HN 0.399 nan 8.280 nan 0.000 0.456 163 D N 0.564 121.253 120.400 0.482 0.000 2.490 163 D HA 0.345 4.984 4.640 -0.000 0.000 0.232 163 D C -1.299 175.074 176.300 0.122 0.000 1.053 163 D CA -0.347 53.827 54.000 0.290 0.000 0.914 163 D CB 2.886 43.773 40.800 0.145 0.000 1.431 163 D HN 0.558 nan 8.370 nan 0.000 0.483 164 c N 2.147 120.668 118.600 -0.132 0.000 2.437 164 c HA 0.342 4.912 4.570 -0.000 0.000 0.307 164 c C 0.013 173.898 174.090 -0.341 0.000 1.093 164 c CA -0.787 55.207 56.329 -0.557 0.000 1.463 164 c CB -0.712 41.337 42.510 -0.768 0.000 1.926 164 c HN 0.538 nan 8.230 nan 0.000 0.420 165 K N 4.621 124.850 120.400 -0.285 0.000 2.298 165 K HA 0.610 4.930 4.320 -0.000 0.000 0.280 165 K C -1.156 175.321 176.600 -0.204 0.000 1.032 165 K CA -0.159 56.021 56.287 -0.178 0.000 0.958 165 K CB 0.879 33.312 32.500 -0.112 0.000 0.978 165 K HN 0.555 nan 8.250 nan 0.000 0.472 166 V N 4.361 124.189 119.914 -0.144 0.000 2.482 166 V HA 0.219 4.339 4.120 -0.000 0.000 0.295 166 V C -0.768 175.278 176.094 -0.080 0.000 1.026 166 V CA -0.769 61.452 62.300 -0.133 0.000 0.856 166 V CB 1.394 33.138 31.823 -0.131 0.000 1.001 166 V HN 0.910 nan 8.190 nan 0.000 0.424 167 E N 4.007 124.160 120.200 -0.079 0.000 2.171 167 E HA 0.609 4.959 4.350 -0.000 0.000 0.271 167 E C -1.567 175.016 176.600 -0.028 0.000 0.916 167 E CA -0.467 55.901 56.400 -0.053 0.000 0.774 167 E CB 1.821 31.474 29.700 -0.078 0.000 1.128 167 E HN 0.826 nan 8.360 nan 0.000 0.403 168 H N 2.690 121.681 119.070 -0.132 0.000 2.966 168 H HA 0.237 4.793 4.556 -0.000 0.000 0.330 168 H C -0.240 175.053 175.328 -0.057 0.000 1.292 168 H CA -0.610 55.340 56.048 -0.163 0.000 1.127 168 H CB 0.628 30.355 29.762 -0.060 0.000 1.863 168 H HN 0.541 nan 8.280 nan 0.000 0.543 169 W N 1.212 122.152 121.300 -0.599 0.000 2.476 169 W HA 0.084 4.744 4.660 -0.000 0.000 0.281 169 W C 1.821 178.218 176.519 -0.202 0.000 1.230 169 W CA 1.456 58.570 57.345 -0.386 0.000 1.287 169 W CB -0.804 28.385 29.460 -0.451 0.000 1.108 169 W HN 0.810 nan 8.180 nan 0.000 0.567 170 G N 0.313 109.173 108.800 0.099 0.000 2.708 170 G HA2 0.095 4.055 3.960 -0.000 0.000 0.210 170 G HA3 0.095 4.055 3.960 -0.000 0.000 0.210 170 G C 0.267 175.266 174.900 0.166 0.000 1.141 170 G CA 0.154 45.390 45.100 0.227 0.000 0.788 170 G HN 0.018 nan 8.290 nan 0.000 0.531 171 L N 0.285 121.592 121.223 0.141 0.000 2.381 171 L HA 0.328 4.668 4.340 -0.000 0.000 0.274 171 L C 1.160 178.074 176.870 0.073 0.000 0.988 171 L CA -0.918 53.979 54.840 0.094 0.000 0.824 171 L CB 2.025 44.135 42.059 0.085 0.000 1.263 171 L HN 0.080 nan 8.230 nan 0.000 0.410 172 E N 2.333 122.566 120.200 0.055 0.000 2.347 172 E HA -0.113 4.237 4.350 -0.000 0.000 0.196 172 E C -0.215 176.406 176.600 0.035 0.000 1.008 172 E CA 0.637 57.063 56.400 0.045 0.000 0.852 172 E CB 0.249 29.969 29.700 0.034 0.000 0.783 172 E HN 0.809 nan 8.360 nan 0.000 0.505 173 E N 0.189 120.408 120.200 0.031 0.000 2.321 173 E HA 0.462 4.812 4.350 -0.000 0.000 0.281 173 E C -2.977 173.631 176.600 0.015 0.000 0.910 173 E CA -2.450 53.961 56.400 0.019 0.000 0.770 173 E CB 1.511 31.219 29.700 0.014 0.000 1.225 173 E HN -0.280 nan 8.360 nan 0.000 0.417 174 P HA -0.025 nan 4.420 nan 0.000 0.267 174 P C -0.860 176.435 177.300 -0.009 0.000 1.195 174 P CA -0.173 62.921 63.100 -0.009 0.000 0.773 174 P CB 0.464 32.151 31.700 -0.023 0.000 0.837 175 V N 1.087 120.991 119.914 -0.017 0.000 2.462 175 V HA 0.346 4.466 4.120 -0.000 0.000 0.288 175 V C -0.269 175.807 176.094 -0.030 0.000 1.020 175 V CA -1.064 61.228 62.300 -0.013 0.000 0.857 175 V CB 0.832 32.655 31.823 -0.001 0.000 1.013 175 V HN 0.305 nan 8.190 nan 0.000 0.431 176 L N 0.952 122.157 121.223 -0.029 0.000 2.312 176 L HA 0.860 5.200 4.340 -0.000 0.000 0.281 176 L C -0.140 176.729 176.870 -0.002 0.000 1.070 176 L CA -0.596 54.219 54.840 -0.041 0.000 0.805 176 L CB 0.543 42.578 42.059 -0.040 0.000 1.174 176 L HN 0.448 nan 8.230 nan 0.000 0.434 177 K N 1.692 122.091 120.400 -0.002 0.000 2.201 177 K HA 0.316 4.636 4.320 -0.000 0.000 0.278 177 K C -0.644 176.068 176.600 0.187 0.000 1.027 177 K CA -0.135 56.199 56.287 0.078 0.000 0.909 177 K CB 0.331 32.864 32.500 0.056 0.000 1.062 177 K HN 0.834 nan 8.250 nan 0.000 0.465 178 H N 2.132 121.268 119.070 0.110 0.000 2.547 178 H HA 0.361 4.917 4.556 -0.000 0.000 0.362 178 H C -1.257 174.239 175.328 0.280 0.000 1.181 178 H CA -0.671 55.470 56.048 0.154 0.000 1.376 178 H CB 0.730 30.543 29.762 0.086 0.000 1.488 178 H HN 0.706 nan 8.280 nan 0.000 0.583 179 W N 4.395 125.749 121.300 0.090 0.000 4.000 179 W HA 0.160 4.820 4.660 -0.000 0.000 0.302 179 W C -1.848 174.627 176.519 -0.073 0.000 1.206 179 W CA -0.460 56.868 57.345 -0.028 0.000 1.286 179 W CB 0.863 30.393 29.460 0.117 0.000 1.234 179 W HN 0.694 nan 8.180 nan 0.000 0.477 180 E N 4.547 124.159 120.200 -0.980 0.000 2.336 180 E HA 0.632 4.982 4.350 -0.000 0.000 0.267 180 E C -2.545 173.298 176.600 -1.261 0.000 0.906 180 E CA -2.504 53.403 56.400 -0.822 0.000 0.781 180 E CB 2.604 32.003 29.700 -0.501 0.000 1.261 180 E HN 0.080 nan 8.360 nan 0.000 0.436 181 P HA 0.109 nan 4.420 nan 0.000 0.231 181 P C -1.118 176.022 177.300 -0.266 0.000 1.756 181 P CA 0.425 63.280 63.100 -0.410 0.000 0.990 181 P CB -0.032 31.648 31.700 -0.033 0.000 1.973 182 E N 0.000 119.990 120.200 -0.351 0.000 2.725 182 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 182 E CA 0.000 56.284 56.400 -0.193 0.000 0.976 182 E CB 0.000 29.576 29.700 -0.207 0.000 0.812 182 E HN 0.000 nan 8.360 nan 0.000 0.440