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 2zks_1_A DATA FIRST_RESID 1 DATA SEQUENCE IIGGREVIPH SRPYMASLQR NGSHLcGGVL VHPKWVLTAA HcLAQRMAQL DATA SEQUENCE RLVLGLHTLD SPGLTFHIKA AIQHPRYKPV PALENDLALL QLDGKVKPSR DATA SEQUENCE TIRPLALPSK RQVVAAGTRc SMAGWGLTHQ GGRLSRVLRE LDLQVLDTRM DATA SEQUENCE cNNSRFWNGS LSPSMVcLAA DSKDQAPcKG DSGGPLVcGK GRVLAGVLSF DATA SEQUENCE SSRVcTDIFK PPVATAVAPY VSWIRKVTGR S 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 0.000 176.075 176.117 -0.070 0.000 1.063 1 I CA 0.000 61.276 61.300 -0.040 0.000 1.566 1 I CB 0.000 37.962 38.000 -0.063 0.000 1.214 2 I N 5.569 126.099 120.570 -0.068 0.000 2.321 2 I HA 0.470 4.639 4.170 -0.001 0.000 0.291 2 I C 1.181 177.243 176.117 -0.092 0.000 0.998 2 I CA -0.052 61.181 61.300 -0.112 0.000 1.227 2 I CB 1.426 39.378 38.000 -0.079 0.000 1.368 2 I HN 0.933 nan 8.210 nan 0.000 0.466 3 G N 4.188 112.919 108.800 -0.115 0.000 2.160 3 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.244 3 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.244 3 G C 0.366 175.230 174.900 -0.059 0.000 1.022 3 G CA 0.024 45.078 45.100 -0.076 0.000 0.741 3 G HN 0.950 nan 8.290 nan 0.000 0.508 4 G N -0.692 108.068 108.800 -0.067 0.000 2.535 4 G HA2 0.822 4.781 3.960 -0.001 0.000 0.303 4 G HA3 0.822 4.781 3.960 -0.001 0.000 0.303 4 G C 0.059 174.927 174.900 -0.053 0.000 1.237 4 G CA -0.380 44.685 45.100 -0.058 0.000 0.986 4 G HN 0.842 nan 8.290 nan 0.000 0.494 5 R N -0.481 119.991 120.500 -0.047 0.000 2.732 5 R HA 0.534 4.873 4.340 -0.001 0.000 0.278 5 R C -0.226 176.049 176.300 -0.042 0.000 0.976 5 R CA -1.050 55.028 56.100 -0.037 0.000 0.963 5 R CB 0.971 31.256 30.300 -0.025 0.000 1.150 5 R HN 0.565 nan 8.270 nan 0.000 0.478 6 E N 1.442 121.628 120.200 -0.022 0.000 2.452 6 E HA 0.085 4.435 4.350 -0.001 0.000 0.261 6 E C -0.050 176.554 176.600 0.008 0.000 0.987 6 E CA -0.370 56.033 56.400 0.006 0.000 0.926 6 E CB 0.681 30.415 29.700 0.056 0.000 0.934 6 E HN 0.479 nan 8.360 nan 0.000 0.452 7 V N 2.380 122.307 119.914 0.022 0.000 3.003 7 V HA 0.234 4.354 4.120 -0.001 0.000 0.305 7 V C 0.605 176.669 176.094 -0.051 0.000 1.078 7 V CA -0.651 61.636 62.300 -0.022 0.000 1.083 7 V CB 0.651 32.437 31.823 -0.062 0.000 1.039 7 V HN 0.566 nan 8.190 nan 0.000 0.481 8 I N 3.416 123.935 120.570 -0.086 0.000 2.668 8 I HA 0.170 4.340 4.170 -0.001 0.000 0.285 8 I C -1.953 174.013 176.117 -0.251 0.000 1.168 8 I CA -1.068 60.152 61.300 -0.134 0.000 1.424 8 I CB 0.384 38.340 38.000 -0.074 0.000 1.377 8 I HN 0.536 nan 8.210 nan 0.000 0.560 9 P HA -0.136 nan 4.420 nan 0.000 0.257 9 P C -0.314 176.837 177.300 -0.248 0.000 1.162 9 P CA 0.873 63.551 63.100 -0.702 0.000 0.762 9 P CB 0.043 31.467 31.700 -0.460 0.000 0.753 10 H N 0.190 119.205 119.070 -0.092 0.000 3.109 10 H HA -0.135 4.421 4.556 -0.001 0.000 0.245 10 H C 0.946 176.236 175.328 -0.064 0.000 1.187 10 H CA 1.119 57.143 56.048 -0.041 0.000 1.136 10 H CB -2.086 27.662 29.762 -0.025 0.000 1.243 10 H HN 0.548 nan 8.280 nan 0.000 0.328 11 S N -0.119 115.561 115.700 -0.033 0.000 2.562 11 S HA 0.128 4.598 4.470 -0.001 0.000 0.221 11 S C 1.052 175.601 174.600 -0.085 0.000 0.975 11 S CA 0.128 58.304 58.200 -0.039 0.000 0.918 11 S CB 0.380 63.553 63.200 -0.046 0.000 0.772 11 S HN 0.377 nan 8.310 nan 0.000 0.531 12 R N 1.597 121.983 120.500 -0.190 0.000 2.629 12 R HA 0.293 4.633 4.340 -0.001 0.000 0.277 12 R C -2.381 173.568 176.300 -0.584 0.000 1.637 12 R CA -1.490 54.315 56.100 -0.493 0.000 1.663 12 R CB 1.158 31.125 30.300 -0.554 0.000 1.228 12 R HN 0.209 nan 8.270 nan 0.000 0.632 13 P HA -0.168 nan 4.420 nan 0.000 0.231 13 P C 0.325 177.602 177.300 -0.037 0.000 1.158 13 P CA 1.027 64.083 63.100 -0.072 0.000 0.763 13 P CB 0.050 31.771 31.700 0.035 0.000 0.805 14 Y N -3.684 116.665 120.300 0.082 0.000 2.482 14 Y HA 0.343 4.893 4.550 -0.000 0.000 0.270 14 Y C 1.034 176.997 175.900 0.105 0.000 1.152 14 Y CA -0.825 57.323 58.100 0.080 0.000 1.292 14 Y CB -0.795 37.700 38.460 0.058 0.000 1.070 14 Y HN -0.278 nan 8.280 nan 0.000 0.528 15 M N 2.403 121.970 119.600 -0.055 0.000 2.238 15 M HA 0.328 4.808 4.480 -0.001 0.000 0.350 15 M C 0.112 176.584 176.300 0.287 0.000 1.321 15 M CA -0.544 54.842 55.300 0.142 0.000 1.097 15 M CB 0.209 32.819 32.600 0.017 0.000 1.713 15 M HN 0.420 nan 8.290 nan 0.000 0.455 16 A N 2.952 125.963 122.820 0.318 0.000 2.337 16 A HA 0.722 5.041 4.320 -0.001 0.000 0.331 16 A C -0.325 177.461 177.584 0.337 0.000 1.137 16 A CA -0.617 51.580 52.037 0.267 0.000 0.807 16 A CB 1.361 20.465 19.000 0.175 0.000 1.250 16 A HN 0.700 nan 8.150 nan 0.000 0.468 17 S N 0.972 116.760 115.700 0.147 0.000 2.596 17 S HA 0.500 4.969 4.470 -0.001 0.000 0.318 17 S C -1.085 173.494 174.600 -0.034 0.000 1.097 17 S CA -0.500 57.731 58.200 0.051 0.000 1.080 17 S CB 0.498 63.547 63.200 -0.251 0.000 0.991 17 S HN 1.071 nan 8.310 nan 0.000 0.471 18 L N 6.245 127.407 121.223 -0.102 0.000 2.278 18 L HA 0.522 4.862 4.340 -0.001 0.000 0.287 18 L C -0.428 176.328 176.870 -0.191 0.000 1.072 18 L CA 0.588 55.355 54.840 -0.121 0.000 0.819 18 L CB 0.590 42.580 42.059 -0.114 0.000 1.176 18 L HN 0.760 nan 8.230 nan 0.000 0.435 19 Q N 4.937 124.659 119.800 -0.131 0.000 2.413 19 Q HA 0.539 4.878 4.340 -0.001 0.000 0.276 19 Q C -1.028 174.915 176.000 -0.095 0.000 1.099 19 Q CA -0.922 54.807 55.803 -0.123 0.000 0.814 19 Q CB 2.402 31.080 28.738 -0.101 0.000 1.379 19 Q HN 0.563 nan 8.270 nan 0.000 0.436 20 R N 1.546 122.000 120.500 -0.077 0.000 2.310 20 R HA 0.248 4.588 4.340 -0.001 0.000 0.316 20 R C -1.091 175.180 176.300 -0.049 0.000 1.004 20 R CA -0.069 55.995 56.100 -0.060 0.000 0.900 20 R CB -0.042 30.230 30.300 -0.046 0.000 1.152 20 R HN 0.906 nan 8.270 nan 0.000 0.513 21 N N 3.253 121.920 118.700 -0.055 0.000 2.727 21 N HA -0.207 4.533 4.740 -0.001 0.000 0.251 21 N C 0.611 176.094 175.510 -0.046 0.000 1.040 21 N CA 0.562 53.584 53.050 -0.046 0.000 0.712 21 N CB -0.882 37.587 38.487 -0.031 0.000 0.912 21 N HN 1.067 nan 8.380 nan 0.000 0.545 22 G N -1.442 107.323 108.800 -0.058 0.000 2.205 22 G HA2 -0.400 3.559 3.960 -0.001 0.000 0.269 22 G HA3 -0.400 3.559 3.960 -0.001 0.000 0.269 22 G C 0.097 174.969 174.900 -0.046 0.000 0.977 22 G CA 0.790 45.855 45.100 -0.057 0.000 0.652 22 G HN 0.608 nan 8.290 nan 0.000 0.539 23 S N -0.135 115.544 115.700 -0.035 0.000 2.457 23 S HA 0.479 4.948 4.470 -0.001 0.000 0.289 23 S C -0.066 174.533 174.600 -0.002 0.000 1.163 23 S CA -0.500 57.694 58.200 -0.011 0.000 1.078 23 S CB 1.310 64.508 63.200 -0.003 0.000 0.987 23 S HN 0.591 nan 8.310 nan 0.000 0.482 24 H N 2.857 121.877 119.070 -0.083 0.000 2.764 24 H HA 0.284 4.839 4.556 -0.001 0.000 0.341 24 H C 0.397 175.709 175.328 -0.026 0.000 1.072 24 H CA -0.020 55.974 56.048 -0.089 0.000 1.444 24 H CB 0.303 29.983 29.762 -0.137 0.000 1.458 24 H HN 0.596 nan 8.280 nan 0.000 0.572 25 L N 3.042 123.926 121.223 -0.565 0.000 2.515 25 L HA 0.278 4.618 4.340 -0.001 0.000 0.202 25 L C -0.027 176.626 176.870 -0.361 0.000 1.056 25 L CA 0.173 54.825 54.840 -0.315 0.000 0.847 25 L CB 0.560 42.509 42.059 -0.185 0.000 1.131 25 L HN 0.549 nan 8.230 nan 0.000 0.484 26 c N -0.950 117.314 118.600 -0.560 0.000 3.239 26 c HA 0.637 5.206 4.570 -0.001 0.000 0.317 26 c C 0.656 174.708 174.090 -0.064 0.000 1.310 26 c CA -1.206 55.017 56.329 -0.177 0.000 1.371 26 c CB 1.010 43.456 42.510 -0.108 0.000 1.714 26 c HN 0.452 nan 8.230 nan 0.000 0.473 27 G N 0.079 109.014 108.800 0.225 0.000 2.553 27 G HA2 0.676 4.635 3.960 -0.001 0.000 0.278 27 G HA3 0.676 4.635 3.960 -0.001 0.000 0.278 27 G C -0.079 174.920 174.900 0.166 0.000 1.349 27 G CA 0.329 45.618 45.100 0.314 0.000 1.037 27 G HN 1.537 nan 8.290 nan 0.000 0.508 28 G N -2.809 106.107 108.800 0.193 0.000 2.519 28 G HA2 0.552 4.512 3.960 -0.001 0.000 0.292 28 G HA3 0.552 4.512 3.960 -0.001 0.000 0.292 28 G C -1.856 173.156 174.900 0.187 0.000 1.507 28 G CA 0.083 45.268 45.100 0.142 0.000 0.806 28 G HN 1.330 nan 8.290 nan 0.000 0.523 29 V N 1.047 121.058 119.914 0.161 0.000 2.715 29 V HA 0.816 4.936 4.120 -0.001 0.000 0.310 29 V C -0.737 175.455 176.094 0.163 0.000 1.054 29 V CA -1.049 61.371 62.300 0.199 0.000 0.928 29 V CB 1.604 33.504 31.823 0.128 0.000 1.007 29 V HN 1.059 nan 8.190 nan 0.000 0.437 30 L N 7.254 128.593 121.223 0.193 0.000 2.268 30 L HA 0.476 4.816 4.340 -0.001 0.000 0.289 30 L C 0.590 177.538 176.870 0.130 0.000 1.064 30 L CA 0.473 55.401 54.840 0.147 0.000 0.824 30 L CB 1.369 43.510 42.059 0.136 0.000 1.202 30 L HN 0.681 nan 8.230 nan 0.000 0.433 31 V N 1.542 121.538 119.914 0.136 0.000 3.483 31 V HA 0.452 4.571 4.120 -0.001 0.000 0.301 31 V C 0.041 176.246 176.094 0.185 0.000 1.389 31 V CA 0.379 62.747 62.300 0.113 0.000 1.101 31 V CB -1.453 30.410 31.823 0.067 0.000 0.971 31 V HN 1.008 nan 8.190 nan 0.000 0.434 32 H N -1.740 117.379 119.070 0.081 0.000 3.020 32 H HA 0.352 4.908 4.556 -0.001 0.000 0.303 32 H C -2.998 172.374 175.328 0.073 0.000 1.332 32 H CA -0.505 55.598 56.048 0.092 0.000 1.282 32 H CB 1.418 31.267 29.762 0.145 0.000 1.928 32 H HN -0.197 nan 8.280 nan 0.000 0.519 33 P HA -0.107 nan 4.420 nan 0.000 0.218 33 P C 0.154 177.402 177.300 -0.086 0.000 1.146 33 P CA 1.669 64.627 63.100 -0.237 0.000 0.813 33 P CB 0.198 31.703 31.700 -0.325 0.000 0.778 34 K N -3.799 116.739 120.400 0.229 0.000 2.374 34 K HA 0.113 4.432 4.320 -0.001 0.000 0.202 34 K C -0.302 176.078 176.600 -0.367 0.000 1.040 34 K CA -0.055 56.182 56.287 -0.082 0.000 1.085 34 K CB 0.328 32.763 32.500 -0.109 0.000 0.873 34 K HN 0.133 nan 8.250 nan 0.000 0.539 35 W N 0.609 121.946 121.300 0.062 0.000 2.785 35 W HA 0.440 5.100 4.660 -0.001 0.000 0.333 35 W C -0.840 175.665 176.519 -0.024 0.000 1.062 35 W CA -0.780 56.546 57.345 -0.031 0.000 1.233 35 W CB 1.396 30.799 29.460 -0.095 0.000 1.413 35 W HN -0.413 nan 8.180 nan 0.000 0.489 36 V N 4.667 124.688 119.914 0.178 0.000 2.409 36 V HA 0.342 4.462 4.120 -0.001 0.000 0.291 36 V C -0.651 175.527 176.094 0.140 0.000 1.020 36 V CA -1.058 61.318 62.300 0.127 0.000 0.848 36 V CB 1.382 33.246 31.823 0.068 0.000 0.990 36 V HN 0.398 nan 8.190 nan 0.000 0.430 37 L N 5.515 126.808 121.223 0.117 0.000 2.281 37 L HA 0.687 5.026 4.340 -0.001 0.000 0.285 37 L C 0.204 177.120 176.870 0.076 0.000 1.074 37 L CA 1.282 56.178 54.840 0.094 0.000 0.817 37 L CB 1.377 43.481 42.059 0.076 0.000 1.168 37 L HN 0.817 nan 8.230 nan 0.000 0.434 38 T N 3.347 117.933 114.554 0.053 0.000 2.645 38 T HA 0.842 5.191 4.350 -0.001 0.000 0.273 38 T C -0.902 173.779 174.700 -0.030 0.000 0.960 38 T CA -0.137 61.971 62.100 0.014 0.000 1.051 38 T CB 1.222 70.085 68.868 -0.008 0.000 1.366 38 T HN 0.830 nan 8.240 nan 0.000 0.536 39 A N 0.396 123.157 122.820 -0.098 0.000 2.310 39 A HA 0.712 5.031 4.320 -0.001 0.000 0.299 39 A C 1.457 178.886 177.584 -0.258 0.000 1.147 39 A CA 0.162 52.109 52.037 -0.150 0.000 0.818 39 A CB 0.329 19.239 19.000 -0.150 0.000 1.096 39 A HN 1.122 nan 8.150 nan 0.000 0.495 40 A N 1.279 123.919 122.820 -0.299 0.000 1.978 40 A HA -0.194 4.126 4.320 -0.001 0.000 0.220 40 A C 1.764 179.095 177.584 -0.422 0.000 1.170 40 A CA 1.913 53.655 52.037 -0.492 0.000 0.636 40 A CB -1.018 17.351 19.000 -1.052 0.000 0.810 40 A HN 1.089 nan 8.150 nan 0.000 0.448 41 H N -2.129 116.825 119.070 -0.194 0.000 2.546 41 H HA -0.023 4.532 4.556 -0.001 0.000 0.277 41 H C 1.719 177.046 175.328 -0.002 0.000 1.004 41 H CA 1.188 57.227 56.048 -0.014 0.000 1.231 41 H CB -0.808 29.013 29.762 0.098 0.000 1.382 41 H HN 0.418 nan 8.280 nan 0.000 0.580 42 c N 0.989 119.268 118.600 -0.535 0.000 2.456 42 c HA 0.069 4.638 4.570 -0.001 0.000 0.279 42 c C 2.514 176.525 174.090 -0.133 0.000 1.427 42 c CA 0.271 56.410 56.329 -0.317 0.000 1.778 42 c CB -0.930 41.382 42.510 -0.330 0.000 1.842 42 c HN 0.501 nan 8.230 nan 0.000 0.531 43 L N 0.495 121.651 121.223 -0.111 0.000 2.640 43 L HA 0.210 4.549 4.340 -0.001 0.000 0.230 43 L C 1.793 178.657 176.870 -0.010 0.000 1.123 43 L CA -0.064 54.741 54.840 -0.058 0.000 0.900 43 L CB -0.297 41.725 42.059 -0.062 0.000 1.146 43 L HN 0.115 nan 8.230 nan 0.000 0.484 44 A N 0.621 123.453 122.820 0.020 0.000 2.855 44 A HA 0.047 4.367 4.320 -0.001 0.000 0.246 44 A C 0.359 177.965 177.584 0.035 0.000 1.871 44 A CA 0.728 52.797 52.037 0.053 0.000 1.569 44 A CB -0.643 18.410 19.000 0.089 0.000 0.836 44 A HN 0.357 nan 8.150 nan 0.000 0.625 45 Q N -0.107 119.705 119.800 0.020 0.000 2.462 45 Q HA 0.297 4.636 4.340 -0.001 0.000 0.285 45 Q C -0.754 175.250 176.000 0.007 0.000 1.035 45 Q CA -0.923 54.885 55.803 0.008 0.000 0.799 45 Q CB 1.263 29.996 28.738 -0.008 0.000 1.452 45 Q HN 0.418 nan 8.270 nan 0.000 0.404 46 R N 1.909 122.411 120.500 0.003 0.000 2.351 46 R HA 0.119 4.458 4.340 -0.001 0.000 0.321 46 R C 1.144 177.441 176.300 -0.005 0.000 1.182 46 R CA 0.076 56.177 56.100 0.002 0.000 1.011 46 R CB -0.212 30.089 30.300 0.002 0.000 1.048 46 R HN 0.752 nan 8.270 nan 0.000 0.490 47 M N 2.192 121.791 119.600 -0.002 0.000 2.202 47 M HA -0.233 4.246 4.480 -0.001 0.000 0.262 47 M C 1.702 177.995 176.300 -0.012 0.000 1.063 47 M CA 1.961 57.256 55.300 -0.008 0.000 1.097 47 M CB 0.009 32.610 32.600 0.002 0.000 1.382 47 M HN 0.644 nan 8.290 nan 0.000 0.413 48 A N 0.551 123.369 122.820 -0.003 0.000 1.903 48 A HA -0.274 4.045 4.320 -0.001 0.000 0.219 48 A C 1.803 179.372 177.584 -0.024 0.000 1.191 48 A CA 2.174 54.212 52.037 0.001 0.000 0.638 48 A CB -0.855 18.150 19.000 0.008 0.000 0.823 48 A HN 0.788 nan 8.150 nan 0.000 0.451 49 Q N -0.780 119.000 119.800 -0.033 0.000 2.403 49 Q HA 0.335 4.674 4.340 -0.001 0.000 0.203 49 Q C -0.058 175.897 176.000 -0.074 0.000 0.932 49 Q CA -0.181 55.592 55.803 -0.050 0.000 0.945 49 Q CB 0.010 28.728 28.738 -0.033 0.000 1.045 49 Q HN 0.548 nan 8.270 nan 0.000 0.511 50 L N 1.817 122.994 121.223 -0.076 0.000 2.375 50 L HA 0.379 4.719 4.340 -0.001 0.000 0.271 50 L C 0.067 176.861 176.870 -0.127 0.000 1.107 50 L CA -0.409 54.380 54.840 -0.086 0.000 0.806 50 L CB 0.833 42.855 42.059 -0.061 0.000 1.146 50 L HN 0.070 nan 8.230 nan 0.000 0.447 51 R N 3.556 123.986 120.500 -0.115 0.000 2.698 51 R HA 0.546 4.885 4.340 -0.001 0.000 0.275 51 R C -1.259 175.012 176.300 -0.048 0.000 1.001 51 R CA -0.821 55.209 56.100 -0.117 0.000 0.896 51 R CB 1.958 32.169 30.300 -0.148 0.000 1.218 51 R HN 0.499 nan 8.270 nan 0.000 0.462 52 L N 1.986 123.222 121.223 0.023 0.000 2.275 52 L HA 0.475 4.814 4.340 -0.001 0.000 0.288 52 L C -0.295 176.652 176.870 0.128 0.000 1.046 52 L CA -0.901 53.983 54.840 0.074 0.000 0.805 52 L CB 1.717 43.835 42.059 0.098 0.000 1.193 52 L HN 0.173 nan 8.230 nan 0.000 0.426 53 V N 5.331 125.286 119.914 0.067 0.000 2.398 53 V HA 0.451 4.570 4.120 -0.001 0.000 0.286 53 V C 0.135 176.300 176.094 0.119 0.000 1.026 53 V CA -0.487 61.851 62.300 0.063 0.000 0.868 53 V CB 1.645 33.443 31.823 -0.042 0.000 0.982 53 V HN 0.538 nan 8.190 nan 0.000 0.443 54 L N 3.142 124.482 121.223 0.195 0.000 2.322 54 L HA 0.799 5.139 4.340 -0.001 0.000 0.269 54 L C 1.195 178.176 176.870 0.186 0.000 1.012 54 L CA -0.151 54.821 54.840 0.220 0.000 0.815 54 L CB 1.750 43.995 42.059 0.311 0.000 1.295 54 L HN 0.877 nan 8.230 nan 0.000 0.438 55 G N 1.695 110.617 108.800 0.203 0.000 2.143 55 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.248 55 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.248 55 G C -0.269 174.803 174.900 0.286 0.000 0.991 55 G CA -0.212 45.020 45.100 0.220 0.000 0.689 55 G HN 0.327 nan 8.290 nan 0.000 0.522 56 L N -1.126 120.262 121.223 0.274 0.000 2.379 56 L HA 0.686 5.026 4.340 -0.001 0.000 0.269 56 L C 1.278 178.350 176.870 0.336 0.000 1.084 56 L CA -0.615 54.388 54.840 0.272 0.000 0.802 56 L CB 1.416 43.554 42.059 0.132 0.000 1.175 56 L HN 0.293 nan 8.230 nan 0.000 0.448 57 H N -0.295 118.838 119.070 0.104 0.000 2.179 57 H HA 0.186 4.741 4.556 -0.001 0.000 0.246 57 H C 0.148 175.618 175.328 0.236 0.000 0.904 57 H CA 0.215 56.303 56.048 0.066 0.000 1.113 57 H CB 0.685 30.280 29.762 -0.279 0.000 1.396 57 H HN 0.536 nan 8.280 nan 0.000 0.484 58 T N 2.554 117.139 114.554 0.052 0.000 2.869 58 T HA 0.104 4.454 4.350 -0.001 0.000 0.295 58 T C 1.085 175.763 174.700 -0.037 0.000 0.987 58 T CA -0.181 61.915 62.100 -0.006 0.000 1.109 58 T CB 1.245 70.140 68.868 0.045 0.000 0.932 58 T HN 0.185 nan 8.240 nan 0.000 0.518 59 L N 2.202 123.354 121.223 -0.118 0.000 2.179 59 L HA 0.109 4.449 4.340 -0.001 0.000 0.208 59 L C 0.829 177.591 176.870 -0.180 0.000 1.096 59 L CA 1.416 56.080 54.840 -0.294 0.000 0.779 59 L CB -0.135 41.688 42.059 -0.394 0.000 0.922 59 L HN 0.687 nan 8.230 nan 0.000 0.443 60 D N 0.265 120.606 120.400 -0.097 0.000 2.467 60 D HA 0.354 4.994 4.640 -0.001 0.000 0.220 60 D C -0.366 175.914 176.300 -0.034 0.000 1.103 60 D CA 0.065 54.026 54.000 -0.065 0.000 0.886 60 D CB 0.698 41.470 40.800 -0.046 0.000 1.025 60 D HN 0.195 nan 8.370 nan 0.000 0.514 61 S N 1.275 116.955 115.700 -0.034 0.000 2.586 61 S HA 0.371 4.840 4.470 -0.001 0.000 0.277 61 S C -2.252 172.339 174.600 -0.016 0.000 1.131 61 S CA -0.930 57.266 58.200 -0.006 0.000 0.848 61 S CB 1.813 65.030 63.200 0.028 0.000 1.091 61 S HN 0.110 nan 8.310 nan 0.000 0.453 62 P HA 0.150 nan 4.420 nan 0.000 0.205 62 P C 1.146 178.436 177.300 -0.017 0.000 1.164 62 P CA 1.802 64.891 63.100 -0.018 0.000 0.938 62 P CB -1.204 30.488 31.700 -0.014 0.000 0.777 63 G N -0.033 108.773 108.800 0.011 0.000 2.880 63 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.617 63 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.617 63 G C -0.853 174.038 174.900 -0.015 0.000 1.493 63 G CA -0.354 44.763 45.100 0.027 0.000 0.916 63 G HN 0.527 nan 8.290 nan 0.000 0.553 64 L N 1.184 122.408 121.223 0.002 0.000 2.313 64 L HA 0.596 4.935 4.340 -0.001 0.000 0.282 64 L C 1.009 177.788 176.870 -0.152 0.000 1.092 64 L CA 0.369 55.150 54.840 -0.097 0.000 0.831 64 L CB 0.867 42.931 42.059 0.008 0.000 1.159 64 L HN 0.727 nan 8.230 nan 0.000 0.442 65 T N 5.292 119.646 114.554 -0.333 0.000 2.823 65 T HA 0.607 4.957 4.350 -0.001 0.000 0.279 65 T C -0.725 173.728 174.700 -0.413 0.000 0.998 65 T CA -0.153 61.811 62.100 -0.227 0.000 0.994 65 T CB 0.651 69.438 68.868 -0.135 0.000 0.960 65 T HN 0.176 nan 8.240 nan 0.000 0.448 66 F N 0.853 120.814 119.950 0.018 0.000 2.563 66 F HA 0.415 4.942 4.527 -0.000 0.000 0.316 66 F C 0.883 176.714 175.800 0.052 0.000 1.076 66 F CA -1.066 56.969 58.000 0.058 0.000 0.921 66 F CB 1.656 40.664 39.000 0.013 0.000 1.209 66 F HN 0.535 nan 8.300 nan 0.000 0.462 67 H N 1.810 120.960 119.070 0.133 0.000 2.505 67 H HA 0.478 5.034 4.556 -0.001 0.000 0.355 67 H C -0.727 174.624 175.328 0.037 0.000 1.179 67 H CA -0.489 55.591 56.048 0.054 0.000 1.343 67 H CB 1.772 31.545 29.762 0.019 0.000 1.501 67 H HN 0.344 nan 8.280 nan 0.000 0.569 68 I N 1.911 122.533 120.570 0.087 0.000 2.315 68 I HA 0.041 4.210 4.170 -0.001 0.000 0.291 68 I C 1.254 177.365 176.117 -0.009 0.000 1.006 68 I CA -0.153 61.147 61.300 0.001 0.000 1.265 68 I CB 1.361 39.348 38.000 -0.021 0.000 1.387 68 I HN 0.467 nan 8.210 nan 0.000 0.475 69 K N 4.876 125.232 120.400 -0.074 0.000 2.243 69 K HA 0.390 4.709 4.320 -0.001 0.000 0.201 69 K C 0.365 176.929 176.600 -0.061 0.000 1.051 69 K CA 0.372 56.618 56.287 -0.069 0.000 0.970 69 K CB 0.290 32.725 32.500 -0.108 0.000 0.755 69 K HN 0.686 nan 8.250 nan 0.000 0.465 70 A N 0.762 123.531 122.820 -0.085 0.000 2.555 70 A HA 0.625 4.944 4.320 -0.001 0.000 0.297 70 A C -1.718 175.878 177.584 0.019 0.000 1.060 70 A CA -0.743 51.286 52.037 -0.013 0.000 0.710 70 A CB 1.570 20.585 19.000 0.025 0.000 1.282 70 A HN 0.082 nan 8.150 nan 0.000 0.399 71 A N 2.321 125.174 122.820 0.055 0.000 2.273 71 A HA 0.689 5.008 4.320 -0.001 0.000 0.320 71 A C -0.645 177.011 177.584 0.121 0.000 1.358 71 A CA -0.165 51.919 52.037 0.078 0.000 0.910 71 A CB -0.228 18.797 19.000 0.040 0.000 1.159 71 A HN 0.748 nan 8.150 nan 0.000 0.526 72 I N 2.706 123.386 120.570 0.184 0.000 2.306 72 I HA 0.146 4.315 4.170 -0.001 0.000 0.288 72 I C 0.395 176.660 176.117 0.247 0.000 1.036 72 I CA 0.128 61.549 61.300 0.202 0.000 1.221 72 I CB 1.366 39.486 38.000 0.200 0.000 1.385 72 I HN 0.693 nan 8.210 nan 0.000 0.472 73 Q N 4.482 124.391 119.800 0.181 0.000 2.340 73 Q HA 0.118 4.457 4.340 -0.001 0.000 0.249 73 Q C 0.194 176.303 176.000 0.181 0.000 0.957 73 Q CA -0.504 55.379 55.803 0.132 0.000 0.882 73 Q CB 0.700 29.473 28.738 0.058 0.000 1.235 73 Q HN 0.449 nan 8.270 nan 0.000 0.439 74 H N 4.477 123.496 119.070 -0.085 0.000 3.140 74 H HA -0.064 4.491 4.556 -0.001 0.000 0.316 74 H C -1.617 173.613 175.328 -0.163 0.000 0.986 74 H CA -0.689 55.068 56.048 -0.486 0.000 1.397 74 H CB 0.869 30.219 29.762 -0.687 0.000 1.377 74 H HN 0.516 nan 8.280 nan 0.000 0.585 75 P HA -0.136 nan 4.420 nan 0.000 0.218 75 P C 0.718 178.078 177.300 0.101 0.000 1.148 75 P CA 1.427 64.479 63.100 -0.080 0.000 0.822 75 P CB 0.210 31.808 31.700 -0.171 0.000 0.784 76 R N -1.930 118.759 120.500 0.315 0.000 2.426 76 R HA 0.103 4.442 4.340 -0.001 0.000 0.263 76 R C 0.390 176.771 176.300 0.135 0.000 0.961 76 R CA -0.622 55.592 56.100 0.190 0.000 1.086 76 R CB -0.572 29.821 30.300 0.155 0.000 1.186 76 R HN 0.165 nan 8.270 nan 0.000 0.537 77 Y N 1.847 122.188 120.300 0.069 0.000 2.721 77 Y HA -0.005 4.544 4.550 -0.001 0.000 0.329 77 Y C -0.450 175.444 175.900 -0.011 0.000 1.211 77 Y CA -0.033 58.062 58.100 -0.008 0.000 1.512 77 Y CB 0.292 38.758 38.460 0.010 0.000 1.249 77 Y HN -0.260 nan 8.280 nan 0.000 0.549 78 K N 8.940 128.943 120.400 -0.662 0.000 2.376 78 K HA 0.471 4.790 4.320 -0.001 0.000 0.257 78 K C -2.620 173.404 176.600 -0.959 0.000 0.939 78 K CA -2.149 53.730 56.287 -0.679 0.000 0.809 78 K CB 1.797 34.112 32.500 -0.308 0.000 1.121 78 K HN 0.373 nan 8.250 nan 0.000 0.425 79 P HA 0.129 nan 4.420 nan 0.000 0.302 79 P C -0.441 176.724 177.300 -0.225 0.000 1.307 79 P CA -0.674 62.176 63.100 -0.418 0.000 0.754 79 P CB 0.367 31.944 31.700 -0.205 0.000 1.298 80 V N -3.324 116.512 119.914 -0.131 0.000 2.872 80 V HA 0.064 4.183 4.120 -0.001 0.000 0.307 80 V C -1.306 174.721 176.094 -0.113 0.000 1.072 80 V CA -0.547 61.670 62.300 -0.138 0.000 1.148 80 V CB -1.380 30.377 31.823 -0.110 0.000 0.954 80 V HN 0.444 nan 8.190 nan 0.000 0.490 81 P HA 0.086 nan 4.420 nan 0.000 0.223 81 P C 1.550 178.750 177.300 -0.167 0.000 1.151 81 P CA 1.357 64.384 63.100 -0.122 0.000 0.787 81 P CB 0.042 31.694 31.700 -0.079 0.000 0.788 82 A N 0.706 123.428 122.820 -0.163 0.000 1.841 82 A HA -0.113 4.207 4.320 -0.001 0.000 0.216 82 A C 1.028 178.479 177.584 -0.222 0.000 1.199 82 A CA 1.042 52.974 52.037 -0.175 0.000 0.621 82 A CB -1.435 17.463 19.000 -0.169 0.000 0.835 82 A HN 0.240 nan 8.150 nan 0.000 0.445 83 L N -0.617 120.470 121.223 -0.227 0.000 3.826 83 L HA -0.171 4.169 4.340 -0.001 0.000 0.566 83 L C -0.174 176.635 176.870 -0.101 0.000 1.217 83 L CA 1.306 56.045 54.840 -0.168 0.000 0.823 83 L CB -1.648 40.218 42.059 -0.322 0.000 1.381 83 L HN 0.652 nan 8.230 nan 0.000 0.825 84 E N 2.067 122.217 120.200 -0.084 0.000 2.212 84 E HA 0.522 4.872 4.350 -0.001 0.000 0.268 84 E C 0.460 177.081 176.600 0.035 0.000 0.902 84 E CA -0.310 56.068 56.400 -0.036 0.000 0.779 84 E CB 0.789 30.442 29.700 -0.079 0.000 1.172 84 E HN 0.486 nan 8.360 nan 0.000 0.409 85 N N 2.516 121.206 118.700 -0.016 0.000 2.727 85 N HA -0.205 4.534 4.740 -0.001 0.000 0.251 85 N C -1.118 174.331 175.510 -0.102 0.000 1.040 85 N CA 0.512 53.450 53.050 -0.188 0.000 0.712 85 N CB -0.512 37.742 38.487 -0.390 0.000 0.912 85 N HN 0.426 nan 8.380 nan 0.000 0.545 86 D N 1.251 121.635 120.400 -0.026 0.000 2.801 86 D HA 0.225 4.864 4.640 -0.001 0.000 0.232 86 D C -0.569 175.645 176.300 -0.143 0.000 1.128 86 D CA 0.265 54.279 54.000 0.023 0.000 1.003 86 D CB -0.029 40.886 40.800 0.191 0.000 1.110 86 D HN 0.372 nan 8.370 nan 0.000 0.477 87 L N 0.685 121.768 121.223 -0.232 0.000 2.370 87 L HA 0.846 5.186 4.340 -0.001 0.000 0.266 87 L C -0.369 176.483 176.870 -0.030 0.000 1.002 87 L CA -1.124 53.631 54.840 -0.142 0.000 0.818 87 L CB 2.102 44.057 42.059 -0.173 0.000 1.325 87 L HN 0.090 nan 8.230 nan 0.000 0.418 88 A N 2.841 125.703 122.820 0.070 0.000 2.549 88 A HA 0.821 5.140 4.320 -0.001 0.000 0.297 88 A C -1.576 176.118 177.584 0.183 0.000 1.061 88 A CA -0.427 51.698 52.037 0.147 0.000 0.690 88 A CB 1.701 20.699 19.000 -0.003 0.000 1.287 88 A HN 0.612 nan 8.150 nan 0.000 0.402 89 L N 2.036 123.386 121.223 0.211 0.000 2.319 89 L HA 0.450 4.789 4.340 -0.001 0.000 0.281 89 L C -1.264 175.798 176.870 0.319 0.000 1.005 89 L CA -0.750 54.205 54.840 0.190 0.000 0.828 89 L CB 1.533 43.544 42.059 -0.079 0.000 1.227 89 L HN 0.565 nan 8.230 nan 0.000 0.415 90 L N 4.016 125.390 121.223 0.252 0.000 2.264 90 L HA 0.370 4.710 4.340 -0.001 0.000 0.289 90 L C 0.072 176.886 176.870 -0.093 0.000 1.044 90 L CA 0.275 55.172 54.840 0.095 0.000 0.807 90 L CB 1.399 43.478 42.059 0.033 0.000 1.192 90 L HN 0.552 nan 8.230 nan 0.000 0.425 91 Q N 3.311 122.870 119.800 -0.402 0.000 2.257 91 Q HA 0.460 4.800 4.340 -0.001 0.000 0.255 91 Q C -1.014 174.680 176.000 -0.510 0.000 0.920 91 Q CA -0.611 54.629 55.803 -0.938 0.000 0.927 91 Q CB 1.064 28.934 28.738 -1.448 0.000 1.229 91 Q HN 0.545 nan 8.270 nan 0.000 0.433 92 L N 3.482 124.396 121.223 -0.515 0.000 2.349 92 L HA 0.091 4.431 4.340 -0.001 0.000 0.275 92 L C 1.080 177.839 176.870 -0.184 0.000 1.115 92 L CA -0.308 54.341 54.840 -0.319 0.000 0.820 92 L CB 0.646 42.390 42.059 -0.524 0.000 1.135 92 L HN 0.799 nan 8.230 nan 0.000 0.445 93 D N 1.259 121.667 120.400 0.014 0.000 2.323 93 D HA 0.077 4.716 4.640 -0.001 0.000 0.239 93 D C 0.430 176.787 176.300 0.095 0.000 1.129 93 D CA 0.106 54.127 54.000 0.035 0.000 0.865 93 D CB 0.423 41.256 40.800 0.055 0.000 0.913 93 D HN 0.572 nan 8.370 nan 0.000 0.517 94 G N -0.668 108.221 108.800 0.148 0.000 3.058 94 G HA2 0.491 4.450 3.960 -0.001 0.000 0.282 94 G HA3 0.491 4.450 3.960 -0.001 0.000 0.282 94 G C -1.570 173.348 174.900 0.029 0.000 1.248 94 G CA -0.932 44.275 45.100 0.179 0.000 0.822 94 G HN 0.206 nan 8.290 nan 0.000 0.579 95 K N -0.178 120.264 120.400 0.071 0.000 2.535 95 K HA 0.552 4.871 4.320 -0.001 0.000 0.250 95 K C -1.409 175.200 176.600 0.015 0.000 0.948 95 K CA -0.571 55.704 56.287 -0.019 0.000 0.796 95 K CB 2.520 35.022 32.500 0.004 0.000 1.216 95 K HN 0.286 nan 8.250 nan 0.000 0.432 96 V N 4.544 124.420 119.914 -0.063 0.000 2.508 96 V HA 0.117 4.236 4.120 -0.001 0.000 0.281 96 V C 0.163 176.257 176.094 0.000 0.000 1.041 96 V CA -0.156 62.144 62.300 0.001 0.000 1.016 96 V CB 0.992 32.787 31.823 -0.046 0.000 0.984 96 V HN 0.671 nan 8.190 nan 0.000 0.478 97 K N 7.154 127.575 120.400 0.035 0.000 2.284 97 K HA 0.351 4.670 4.320 -0.001 0.000 0.287 97 K C -2.345 174.269 176.600 0.023 0.000 1.081 97 K CA -1.570 54.728 56.287 0.018 0.000 0.910 97 K CB 0.871 33.386 32.500 0.025 0.000 1.088 97 K HN 0.413 nan 8.250 nan 0.000 0.478 98 P HA -0.083 nan 4.420 nan 0.000 0.266 98 P C -0.750 176.564 177.300 0.023 0.000 1.186 98 P CA 0.101 63.213 63.100 0.020 0.000 0.767 98 P CB 0.868 32.575 31.700 0.012 0.000 0.820 99 S N 1.424 117.142 115.700 0.030 0.000 2.840 99 S HA 0.430 4.899 4.470 -0.001 0.000 0.307 99 S C 1.032 175.644 174.600 0.020 0.000 1.180 99 S CA -0.815 57.397 58.200 0.020 0.000 0.846 99 S CB 1.344 64.556 63.200 0.019 0.000 1.233 99 S HN 0.381 nan 8.310 nan 0.000 0.548 100 R N 0.138 120.641 120.500 0.005 0.000 2.090 100 R HA 0.058 4.398 4.340 -0.001 0.000 0.228 100 R C 1.932 178.236 176.300 0.008 0.000 1.110 100 R CA 1.743 57.843 56.100 0.000 0.000 0.973 100 R CB -1.392 28.895 30.300 -0.021 0.000 0.869 100 R HN 0.779 nan 8.270 nan 0.000 0.440 101 T N -1.711 112.841 114.554 -0.003 0.000 3.037 101 T HA 0.318 4.668 4.350 -0.001 0.000 0.251 101 T C 0.799 175.552 174.700 0.089 0.000 1.079 101 T CA -0.029 62.090 62.100 0.032 0.000 1.067 101 T CB 0.119 68.961 68.868 -0.043 0.000 0.948 101 T HN 0.066 nan 8.240 nan 0.000 0.496 102 I N 1.044 121.659 120.570 0.074 0.000 2.499 102 I HA 0.624 4.793 4.170 -0.001 0.000 0.288 102 I C -0.494 175.671 176.117 0.080 0.000 1.048 102 I CA -1.070 60.287 61.300 0.095 0.000 1.062 102 I CB 2.212 40.282 38.000 0.117 0.000 1.238 102 I HN 0.071 nan 8.210 nan 0.000 0.426 103 R N 6.692 127.248 120.500 0.093 0.000 2.633 103 R HA 0.415 4.754 4.340 -0.001 0.000 0.255 103 R C -3.131 173.247 176.300 0.130 0.000 1.106 103 R CA -1.282 54.871 56.100 0.089 0.000 0.959 103 R CB 2.646 32.998 30.300 0.087 0.000 1.259 103 R HN 0.169 nan 8.270 nan 0.000 0.453 104 P HA 0.126 nan 4.420 nan 0.000 0.275 104 P C -0.996 176.370 177.300 0.110 0.000 1.227 104 P CA -0.629 62.538 63.100 0.110 0.000 0.781 104 P CB 0.593 32.325 31.700 0.054 0.000 0.906 105 L N 3.148 124.419 121.223 0.081 0.000 2.313 105 L HA 0.445 4.784 4.340 -0.001 0.000 0.282 105 L C 0.319 177.162 176.870 -0.044 0.000 1.092 105 L CA -0.439 54.359 54.840 -0.070 0.000 0.831 105 L CB -0.358 41.468 42.059 -0.389 0.000 1.159 105 L HN 0.451 nan 8.230 nan 0.000 0.442 106 A N 5.794 128.595 122.820 -0.032 0.000 2.547 106 A HA 0.245 4.565 4.320 -0.001 0.000 0.233 106 A C 0.036 177.604 177.584 -0.028 0.000 1.067 106 A CA -0.119 51.907 52.037 -0.017 0.000 0.763 106 A CB -0.205 18.788 19.000 -0.011 0.000 1.007 106 A HN 0.774 nan 8.150 nan 0.000 0.506 107 L N 2.681 123.898 121.223 -0.010 0.000 2.418 107 L HA 0.327 4.666 4.340 -0.001 0.000 0.265 107 L C -1.525 175.341 176.870 -0.006 0.000 1.143 107 L CA -1.682 53.154 54.840 -0.007 0.000 0.809 107 L CB 0.426 42.486 42.059 0.002 0.000 1.124 107 L HN 0.599 nan 8.230 nan 0.000 0.456 108 P HA 0.046 nan 4.420 nan 0.000 0.274 108 P C -0.439 176.865 177.300 0.006 0.000 1.246 108 P CA -0.452 62.648 63.100 0.000 0.000 0.795 108 P CB 0.950 32.654 31.700 0.005 0.000 1.006 109 S N 0.569 116.270 115.700 0.003 0.000 2.573 109 S HA -0.006 4.464 4.470 -0.001 0.000 0.277 109 S C 1.199 175.803 174.600 0.007 0.000 1.346 109 S CA -0.028 58.174 58.200 0.003 0.000 1.034 109 S CB 0.234 63.434 63.200 -0.000 0.000 0.879 109 S HN 0.292 nan 8.310 nan 0.000 0.528 110 K N 2.745 123.149 120.400 0.006 0.000 2.147 110 K HA -0.004 4.316 4.320 -0.001 0.000 0.205 110 K C 2.114 178.711 176.600 -0.005 0.000 1.049 110 K CA 1.412 57.701 56.287 0.004 0.000 0.936 110 K CB -0.199 32.302 32.500 0.001 0.000 0.722 110 K HN 0.546 nan 8.250 nan 0.000 0.446 111 R N 1.254 121.750 120.500 -0.006 0.000 2.280 111 R HA -0.012 4.328 4.340 -0.001 0.000 0.207 111 R C 0.529 176.825 176.300 -0.007 0.000 1.043 111 R CA 0.088 56.183 56.100 -0.008 0.000 1.006 111 R CB -0.103 30.192 30.300 -0.007 0.000 0.885 111 R HN 0.317 nan 8.270 nan 0.000 0.467 112 Q N 1.423 121.221 119.800 -0.004 0.000 2.308 112 Q HA -0.043 4.296 4.340 -0.001 0.000 0.313 112 Q C -1.044 174.954 176.000 -0.004 0.000 1.075 112 Q CA 0.372 56.174 55.803 -0.002 0.000 0.995 112 Q CB 0.626 29.365 28.738 0.001 0.000 1.107 112 Q HN -0.047 nan 8.270 nan 0.000 0.380 113 V N 5.274 125.185 119.914 -0.005 0.000 2.417 113 V HA 0.226 4.345 4.120 -0.001 0.000 0.291 113 V C -0.282 175.809 176.094 -0.004 0.000 1.024 113 V CA -0.766 61.531 62.300 -0.006 0.000 0.861 113 V CB 1.913 33.731 31.823 -0.008 0.000 0.985 113 V HN 0.630 nan 8.190 nan 0.000 0.436 114 V N 5.301 125.213 119.914 -0.002 0.000 2.299 114 V HA 0.448 4.567 4.120 -0.001 0.000 0.255 114 V C 0.868 176.960 176.094 -0.005 0.000 1.100 114 V CA -0.379 61.920 62.300 -0.003 0.000 0.938 114 V CB 0.661 32.484 31.823 0.000 0.000 1.139 114 V HN 0.968 nan 8.190 nan 0.000 0.490 115 A N 4.231 127.048 122.820 -0.006 0.000 2.425 115 A HA 0.688 5.008 4.320 -0.001 0.000 0.242 115 A C 0.928 178.507 177.584 -0.008 0.000 1.077 115 A CA 0.241 52.274 52.037 -0.007 0.000 0.781 115 A CB 0.349 19.345 19.000 -0.007 0.000 1.020 115 A HN 1.197 nan 8.150 nan 0.000 0.494 116 A N 0.464 123.278 122.820 -0.010 0.000 2.511 116 A HA 0.488 4.808 4.320 -0.001 0.000 0.242 116 A C 1.517 179.094 177.584 -0.012 0.000 1.069 116 A CA 0.814 52.843 52.037 -0.012 0.000 0.763 116 A CB -0.583 18.408 19.000 -0.015 0.000 1.001 116 A HN 2.733 nan 8.150 nan 0.000 0.498 117 G N 1.441 110.234 108.800 -0.012 0.000 2.184 117 G HA2 -0.172 3.787 3.960 -0.001 0.000 0.206 117 G HA3 -0.172 3.787 3.960 -0.001 0.000 0.206 117 G C 0.407 175.302 174.900 -0.009 0.000 0.995 117 G CA 0.237 45.330 45.100 -0.011 0.000 0.651 117 G HN 1.140 nan 8.290 nan 0.000 0.511 118 T N 3.341 117.890 114.554 -0.008 0.000 2.870 118 T HA 0.442 4.791 4.350 -0.001 0.000 0.300 118 T C 0.585 175.281 174.700 -0.007 0.000 0.989 118 T CA -0.174 61.922 62.100 -0.007 0.000 1.139 118 T CB 0.633 69.497 68.868 -0.006 0.000 0.920 118 T HN 0.256 nan 8.240 nan 0.000 0.537 119 R N 2.832 123.329 120.500 -0.005 0.000 2.248 119 R HA 0.373 4.713 4.340 -0.001 0.000 0.328 119 R C -0.475 175.822 176.300 -0.004 0.000 1.067 119 R CA -0.220 55.877 56.100 -0.005 0.000 0.924 119 R CB -0.419 29.879 30.300 -0.004 0.000 1.013 119 R HN 0.596 nan 8.270 nan 0.000 0.454 120 c N 0.806 119.404 118.600 -0.004 0.000 2.973 120 c HA 0.742 5.312 4.570 -0.001 0.000 0.329 120 c C 0.534 174.624 174.090 -0.000 0.000 1.327 120 c CA -0.655 55.673 56.329 -0.002 0.000 1.632 120 c CB 2.095 44.603 42.510 -0.004 0.000 2.098 120 c HN 0.942 nan 8.230 nan 0.000 0.469 121 S N 0.024 115.727 115.700 0.005 0.000 2.811 121 S HA 0.929 5.399 4.470 -0.001 0.000 0.311 121 S C -0.976 173.630 174.600 0.011 0.000 1.152 121 S CA -0.639 57.564 58.200 0.005 0.000 0.864 121 S CB 1.711 64.917 63.200 0.009 0.000 1.226 121 S HN 1.037 nan 8.310 nan 0.000 0.541 122 M N 0.742 120.346 119.600 0.006 0.000 2.298 122 M HA 0.727 5.206 4.480 -0.001 0.000 0.255 122 M C -1.479 174.811 176.300 -0.017 0.000 1.021 122 M CA -0.219 55.086 55.300 0.009 0.000 0.968 122 M CB 1.231 33.833 32.600 0.003 0.000 2.037 122 M HN 1.129 nan 8.290 nan 0.000 0.478 123 A N 2.815 125.622 122.820 -0.023 0.000 2.294 123 A HA 1.072 5.391 4.320 -0.001 0.000 0.330 123 A C 0.101 177.599 177.584 -0.143 0.000 1.133 123 A CA -0.072 51.892 52.037 -0.121 0.000 0.836 123 A CB 1.032 19.924 19.000 -0.179 0.000 1.190 123 A HN 1.738 nan 8.150 nan 0.000 0.492 124 G N -1.224 107.415 108.800 -0.268 0.000 2.556 124 G HA2 0.420 4.380 3.960 -0.001 0.000 0.294 124 G HA3 0.420 4.380 3.960 -0.001 0.000 0.294 124 G C -0.520 174.199 174.900 -0.301 0.000 1.516 124 G CA -0.587 44.401 45.100 -0.188 0.000 0.824 124 G HN 0.695 nan 8.290 nan 0.000 0.535 125 W N 1.470 122.689 121.300 -0.134 0.000 3.330 125 W HA 0.300 4.961 4.660 0.001 0.000 0.348 125 W C 1.239 177.619 176.519 -0.232 0.000 1.205 125 W CA -0.054 57.124 57.345 -0.278 0.000 1.841 125 W CB 0.776 29.894 29.460 -0.570 0.000 1.084 125 W HN 0.805 nan 8.180 nan 0.000 0.665 126 G N 1.054 109.917 108.800 0.104 0.000 2.647 126 G HA2 0.177 4.136 3.960 -0.001 0.000 0.271 126 G HA3 0.177 4.136 3.960 -0.001 0.000 0.271 126 G C -0.292 174.649 174.900 0.068 0.000 1.300 126 G CA -0.603 44.570 45.100 0.122 0.000 0.997 126 G HN -0.148 nan 8.290 nan 0.000 0.533 127 L N -0.367 120.903 121.223 0.079 0.000 2.573 127 L HA 0.079 4.419 4.340 -0.001 0.000 0.290 127 L C 2.133 179.010 176.870 0.011 0.000 1.247 127 L CA 1.470 56.347 54.840 0.061 0.000 0.876 127 L CB 0.961 43.066 42.059 0.077 0.000 1.123 127 L HN 0.727 nan 8.230 nan 0.000 0.505 128 T N -1.810 112.734 114.554 -0.016 0.000 3.054 128 T HA 0.314 4.664 4.350 -0.001 0.000 0.255 128 T C 0.080 174.512 174.700 -0.446 0.000 1.035 128 T CA -0.086 61.903 62.100 -0.185 0.000 0.941 128 T CB -0.289 68.461 68.868 -0.197 0.000 1.026 128 T HN 0.615 nan 8.240 nan 0.000 0.533 129 H N -0.007 119.076 119.070 0.022 0.000 3.085 129 H HA 0.498 5.054 4.556 -0.000 0.000 0.356 129 H C -1.061 174.282 175.328 0.026 0.000 1.178 129 H CA -1.063 54.997 56.048 0.021 0.000 1.214 129 H CB 1.256 31.028 29.762 0.017 0.000 1.881 129 H HN 0.002 nan 8.280 nan 0.000 0.538 130 Q N 1.153 121.042 119.800 0.149 0.000 2.436 130 Q HA 0.222 4.562 4.340 -0.001 0.000 0.326 130 Q C 1.208 177.265 176.000 0.095 0.000 1.079 130 Q CA 1.950 57.813 55.803 0.100 0.000 1.049 130 Q CB -0.194 28.590 28.738 0.076 0.000 1.047 130 Q HN 0.992 nan 8.270 nan 0.000 0.386 131 G N 2.133 110.979 108.800 0.077 0.000 2.179 131 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.260 131 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.260 131 G C 0.450 175.386 174.900 0.061 0.000 0.977 131 G CA 0.146 45.282 45.100 0.059 0.000 0.641 131 G HN 1.026 nan 8.290 nan 0.000 0.533 132 G N -0.573 108.281 108.800 0.091 0.000 2.582 132 G HA2 0.679 4.638 3.960 -0.001 0.000 0.232 132 G HA3 0.679 4.638 3.960 -0.001 0.000 0.232 132 G C 0.172 175.124 174.900 0.088 0.000 1.458 132 G CA -0.398 44.761 45.100 0.098 0.000 1.062 132 G HN 0.583 nan 8.290 nan 0.000 0.566 133 R N -1.615 118.944 120.500 0.098 0.000 2.892 133 R HA 0.533 4.872 4.340 -0.001 0.000 0.265 133 R C -0.347 176.000 176.300 0.078 0.000 1.025 133 R CA -0.841 55.304 56.100 0.076 0.000 0.982 133 R CB 1.526 31.860 30.300 0.058 0.000 1.185 133 R HN 0.278 nan 8.270 nan 0.000 0.484 134 L N 0.388 121.649 121.223 0.063 0.000 2.476 134 L HA 0.125 4.464 4.340 -0.001 0.000 0.264 134 L C 0.803 177.698 176.870 0.041 0.000 1.224 134 L CA 0.010 54.883 54.840 0.055 0.000 0.821 134 L CB 0.615 42.699 42.059 0.041 0.000 1.101 134 L HN 0.556 nan 8.230 nan 0.000 0.488 135 S N -0.016 115.707 115.700 0.038 0.000 2.565 135 S HA 0.150 4.620 4.470 -0.001 0.000 0.276 135 S C 1.138 175.765 174.600 0.045 0.000 1.326 135 S CA -0.385 57.836 58.200 0.035 0.000 1.045 135 S CB 0.743 63.953 63.200 0.017 0.000 0.918 135 S HN 0.561 nan 8.310 nan 0.000 0.505 136 R N 1.508 122.022 120.500 0.024 0.000 2.148 136 R HA 0.020 4.359 4.340 -0.001 0.000 0.227 136 R C 0.419 176.729 176.300 0.016 0.000 1.103 136 R CA 1.197 57.303 56.100 0.009 0.000 0.983 136 R CB -0.169 30.133 30.300 0.003 0.000 0.874 136 R HN 0.620 nan 8.270 nan 0.000 0.451 137 V N -1.488 118.425 119.914 -0.002 0.000 2.876 137 V HA 0.328 4.447 4.120 -0.001 0.000 0.312 137 V C -0.491 175.454 176.094 -0.249 0.000 1.085 137 V CA -1.680 60.511 62.300 -0.182 0.000 0.945 137 V CB 1.774 33.426 31.823 -0.284 0.000 1.017 137 V HN -0.115 nan 8.190 nan 0.000 0.428 138 L N 3.701 124.599 121.223 -0.542 0.000 2.513 138 L HA 0.418 4.757 4.340 -0.001 0.000 0.272 138 L C 0.346 176.921 176.870 -0.492 0.000 1.187 138 L CA 0.995 55.248 54.840 -0.979 0.000 0.895 138 L CB -0.306 41.154 42.059 -0.998 0.000 1.147 138 L HN 0.843 nan 8.230 nan 0.000 0.483 139 R N 3.641 123.879 120.500 -0.437 0.000 2.923 139 R HA 0.702 5.042 4.340 -0.001 0.000 0.252 139 R C -0.926 175.252 176.300 -0.203 0.000 1.130 139 R CA -0.824 55.138 56.100 -0.231 0.000 1.043 139 R CB 1.612 31.812 30.300 -0.165 0.000 1.205 139 R HN 0.788 nan 8.270 nan 0.000 0.495 140 E N 0.578 120.703 120.200 -0.125 0.000 2.446 140 E HA 0.581 4.931 4.350 -0.001 0.000 0.276 140 E C -1.644 174.919 176.600 -0.061 0.000 0.969 140 E CA -0.990 55.355 56.400 -0.092 0.000 0.800 140 E CB 1.907 31.562 29.700 -0.075 0.000 1.341 140 E HN 0.180 nan 8.360 nan 0.000 0.460 141 L N 1.051 122.247 121.223 -0.043 0.000 2.445 141 L HA 0.480 4.820 4.340 -0.001 0.000 0.262 141 L C -1.873 174.985 176.870 -0.020 0.000 0.974 141 L CA -0.469 54.352 54.840 -0.031 0.000 0.822 141 L CB 2.133 44.175 42.059 -0.029 0.000 1.339 141 L HN 0.570 nan 8.230 nan 0.000 0.409 142 D N 4.258 124.648 120.400 -0.016 0.000 2.256 142 D HA 0.578 5.218 4.640 -0.001 0.000 0.250 142 D C -0.727 175.567 176.300 -0.009 0.000 1.093 142 D CA 0.421 54.415 54.000 -0.011 0.000 0.882 142 D CB 1.447 42.241 40.800 -0.010 0.000 1.185 142 D HN 0.440 nan 8.370 nan 0.000 0.437 143 L N 1.661 122.880 121.223 -0.007 0.000 2.410 143 L HA 0.342 4.681 4.340 -0.001 0.000 0.270 143 L C -0.066 176.801 176.870 -0.006 0.000 0.983 143 L CA -0.760 54.076 54.840 -0.006 0.000 0.822 143 L CB 2.367 44.423 42.059 -0.005 0.000 1.285 143 L HN 0.144 nan 8.230 nan 0.000 0.409 144 Q N 1.792 121.588 119.800 -0.007 0.000 2.256 144 Q HA 0.456 4.796 4.340 -0.001 0.000 0.257 144 Q C -1.130 174.865 176.000 -0.008 0.000 0.936 144 Q CA -0.754 55.044 55.803 -0.008 0.000 0.903 144 Q CB 2.328 31.060 28.738 -0.010 0.000 1.263 144 Q HN 0.445 nan 8.270 nan 0.000 0.440 145 V N 5.524 125.432 119.914 -0.009 0.000 2.470 145 V HA 0.132 4.251 4.120 -0.001 0.000 0.276 145 V C 0.532 176.618 176.094 -0.013 0.000 1.040 145 V CA 0.003 62.297 62.300 -0.009 0.000 1.008 145 V CB 0.313 32.130 31.823 -0.009 0.000 0.990 145 V HN 0.695 nan 8.190 nan 0.000 0.477 146 L N 3.153 124.368 121.223 -0.013 0.000 2.454 146 L HA 0.462 4.802 4.340 -0.001 0.000 0.256 146 L C 0.288 177.144 176.870 -0.023 0.000 1.136 146 L CA -0.633 54.191 54.840 -0.026 0.000 0.804 146 L CB 0.690 42.727 42.059 -0.036 0.000 1.181 146 L HN 0.610 nan 8.230 nan 0.000 0.469 147 D N -0.908 119.471 120.400 -0.035 0.000 2.264 147 D HA 0.089 4.728 4.640 -0.001 0.000 0.250 147 D C 0.754 177.044 176.300 -0.018 0.000 1.113 147 D CA -0.160 53.825 54.000 -0.025 0.000 0.871 147 D CB 1.578 42.359 40.800 -0.032 0.000 1.167 147 D HN 0.453 nan 8.370 nan 0.000 0.447 148 T N 2.971 117.525 114.554 -0.000 0.000 2.746 148 T HA -0.157 4.192 4.350 -0.001 0.000 0.267 148 T C 1.781 176.497 174.700 0.027 0.000 1.039 148 T CA 1.024 63.136 62.100 0.021 0.000 1.142 148 T CB -0.177 68.703 68.868 0.020 0.000 0.866 148 T HN 0.456 nan 8.240 nan 0.000 0.444 149 R N 0.170 120.677 120.500 0.012 0.000 2.170 149 R HA -0.036 4.304 4.340 -0.001 0.000 0.242 149 R C 2.344 178.649 176.300 0.009 0.000 1.145 149 R CA 1.212 57.321 56.100 0.016 0.000 0.984 149 R CB -0.174 30.130 30.300 0.006 0.000 0.869 149 R HN 0.301 nan 8.270 nan 0.000 0.455 150 M N -0.718 118.868 119.600 -0.024 0.000 2.447 150 M HA -0.053 4.427 4.480 -0.001 0.000 0.266 150 M C 1.840 178.055 176.300 -0.141 0.000 1.120 150 M CA 0.891 56.141 55.300 -0.084 0.000 1.166 150 M CB 0.006 32.539 32.600 -0.112 0.000 1.349 150 M HN 0.311 nan 8.290 nan 0.000 0.463 151 c N 1.332 119.896 118.600 -0.059 0.000 2.419 151 c HA -0.053 4.516 4.570 -0.001 0.000 0.283 151 c C 2.082 176.320 174.090 0.245 0.000 1.373 151 c CA 0.661 57.031 56.329 0.068 0.000 1.781 151 c CB -1.669 40.967 42.510 0.210 0.000 1.886 151 c HN 0.568 nan 8.230 nan 0.000 0.520 152 N N 1.306 120.111 118.700 0.174 0.000 2.412 152 N HA -0.013 4.727 4.740 -0.001 0.000 0.184 152 N C 0.503 176.124 175.510 0.185 0.000 1.101 152 N CA 0.153 53.328 53.050 0.209 0.000 0.881 152 N CB -0.535 38.034 38.487 0.136 0.000 0.969 152 N HN 0.650 nan 8.380 nan 0.000 0.459 153 N N 1.371 120.163 118.700 0.155 0.000 2.232 153 N HA -0.129 4.610 4.740 -0.001 0.000 0.251 153 N C 1.281 176.919 175.510 0.214 0.000 1.242 153 N CA 0.664 53.814 53.050 0.166 0.000 0.837 153 N CB 0.780 39.364 38.487 0.162 0.000 1.079 153 N HN 0.136 nan 8.380 nan 0.000 0.461 154 S N 4.385 120.171 115.700 0.144 0.000 2.380 154 S HA -0.178 4.292 4.470 -0.001 0.000 0.229 154 S C 1.593 176.231 174.600 0.064 0.000 1.043 154 S CA 0.776 59.034 58.200 0.096 0.000 1.038 154 S CB -0.103 63.129 63.200 0.053 0.000 0.872 154 S HN 0.655 nan 8.310 nan 0.000 0.456 155 R N 0.207 120.758 120.500 0.087 0.000 2.235 155 R HA 0.292 4.631 4.340 -0.001 0.000 0.213 155 R C 0.970 177.170 176.300 -0.167 0.000 1.059 155 R CA 0.507 56.556 56.100 -0.085 0.000 0.997 155 R CB -0.706 29.516 30.300 -0.131 0.000 0.884 155 R HN 0.552 nan 8.270 nan 0.000 0.462 156 F N -1.783 118.168 119.950 0.002 0.000 2.812 156 F HA 0.102 4.629 4.527 0.001 0.000 0.156 156 F C 1.630 177.325 175.800 -0.176 0.000 1.267 156 F CA -0.681 57.268 58.000 -0.085 0.000 0.923 156 F CB -0.597 38.402 39.000 -0.002 0.000 2.108 156 F HN -0.158 nan 8.300 nan 0.000 0.583 157 W N 1.565 123.066 121.300 0.336 0.000 3.204 157 W HA 0.094 4.753 4.660 -0.002 0.000 0.249 157 W C 0.652 177.261 176.519 0.150 0.000 1.322 157 W CA 0.446 57.921 57.345 0.216 0.000 1.593 157 W CB -0.430 29.160 29.460 0.215 0.000 1.122 157 W HN 0.298 nan 8.180 nan 0.000 0.710 158 N N 0.331 119.216 118.700 0.308 0.000 2.716 158 N HA -0.258 4.481 4.740 -0.001 0.000 0.250 158 N C 0.897 176.519 175.510 0.187 0.000 1.033 158 N CA 0.682 53.851 53.050 0.199 0.000 0.727 158 N CB -1.000 37.568 38.487 0.136 0.000 0.950 158 N HN 0.448 nan 8.380 nan 0.000 0.541 159 G N -1.842 107.078 108.800 0.199 0.000 2.179 159 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.220 159 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.220 159 G C 0.468 175.441 174.900 0.123 0.000 0.990 159 G CA 0.658 45.839 45.100 0.135 0.000 0.646 159 G HN 1.088 nan 8.290 nan 0.000 0.517 160 S N -0.391 115.408 115.700 0.166 0.000 2.554 160 S HA 0.579 5.049 4.470 -0.001 0.000 0.226 160 S C 0.713 175.342 174.600 0.048 0.000 0.980 160 S CA -0.408 57.851 58.200 0.097 0.000 0.939 160 S CB 0.318 63.584 63.200 0.110 0.000 0.832 160 S HN 0.422 nan 8.310 nan 0.000 0.486 161 L N 3.464 124.729 121.223 0.071 0.000 2.276 161 L HA 0.469 4.808 4.340 -0.001 0.000 0.286 161 L C 0.613 177.499 176.870 0.026 0.000 1.061 161 L CA -0.504 54.351 54.840 0.025 0.000 0.807 161 L CB 1.374 43.453 42.059 0.033 0.000 1.177 161 L HN 0.365 nan 8.230 nan 0.000 0.429 162 S N 2.752 118.460 115.700 0.012 0.000 2.693 162 S HA 0.416 4.886 4.470 -0.001 0.000 0.276 162 S C -1.812 172.792 174.600 0.006 0.000 1.192 162 S CA -1.256 56.948 58.200 0.007 0.000 0.994 162 S CB 1.307 64.507 63.200 0.001 0.000 1.012 162 S HN 0.404 nan 8.310 nan 0.000 0.550 163 P HA -0.061 nan 4.420 nan 0.000 0.218 163 P C 0.952 178.248 177.300 -0.008 0.000 1.146 163 P CA 1.206 64.301 63.100 -0.010 0.000 0.820 163 P CB -0.125 31.561 31.700 -0.023 0.000 0.778 164 S N -1.972 113.729 115.700 0.002 0.000 2.593 164 S HA 0.154 4.624 4.470 -0.001 0.000 0.217 164 S C 0.835 175.476 174.600 0.069 0.000 0.966 164 S CA 0.395 58.617 58.200 0.036 0.000 0.914 164 S CB -0.447 62.798 63.200 0.075 0.000 0.776 164 S HN 0.155 nan 8.310 nan 0.000 0.523 165 M N 1.331 120.950 119.600 0.032 0.000 2.404 165 M HA 0.384 4.864 4.480 -0.001 0.000 0.338 165 M C -1.047 175.245 176.300 -0.014 0.000 1.150 165 M CA -0.329 54.975 55.300 0.006 0.000 1.016 165 M CB 2.015 34.607 32.600 -0.013 0.000 1.672 165 M HN -0.203 nan 8.290 nan 0.000 0.448 166 V N 2.253 122.147 119.914 -0.033 0.000 2.357 166 V HA 0.283 4.402 4.120 -0.001 0.000 0.284 166 V C -0.604 175.462 176.094 -0.046 0.000 1.018 166 V CA -0.824 61.460 62.300 -0.026 0.000 0.841 166 V CB 1.406 33.219 31.823 -0.017 0.000 0.991 166 V HN 1.019 nan 8.190 nan 0.000 0.437 167 c N 7.277 125.865 118.600 -0.021 0.000 2.405 167 c HA 0.793 5.362 4.570 -0.001 0.000 0.365 167 c C -0.264 173.831 174.090 0.008 0.000 1.233 167 c CA -0.416 55.913 56.329 0.000 0.000 2.230 167 c CB -0.204 42.340 42.510 0.058 0.000 2.443 167 c HN 0.860 nan 8.230 nan 0.000 0.556 168 L N 4.281 125.518 121.223 0.024 0.000 2.371 168 L HA 0.819 5.159 4.340 -0.001 0.000 0.262 168 L C -0.191 176.696 176.870 0.029 0.000 1.006 168 L CA -0.492 54.357 54.840 0.014 0.000 0.818 168 L CB 1.889 43.946 42.059 -0.003 0.000 1.354 168 L HN 0.831 nan 8.230 nan 0.000 0.415 169 A N 1.037 123.864 122.820 0.013 0.000 2.455 169 A HA 0.879 5.199 4.320 -0.001 0.000 0.300 169 A C -0.601 176.984 177.584 0.001 0.000 1.040 169 A CA -0.256 51.788 52.037 0.011 0.000 0.697 169 A CB 1.698 20.699 19.000 0.002 0.000 1.265 169 A HN 0.780 nan 8.150 nan 0.000 0.407 170 A N 0.501 123.320 122.820 -0.000 0.000 2.267 170 A HA 0.512 4.831 4.320 -0.001 0.000 0.271 170 A C 0.539 178.117 177.584 -0.010 0.000 1.131 170 A CA 0.133 52.166 52.037 -0.007 0.000 0.818 170 A CB 0.096 19.090 19.000 -0.009 0.000 1.118 170 A HN 0.776 nan 8.150 nan 0.000 0.501 171 D N -0.670 119.723 120.400 -0.011 0.000 2.277 171 D HA 0.027 4.666 4.640 -0.001 0.000 0.208 171 D C 0.488 176.780 176.300 -0.013 0.000 0.962 171 D CA 1.367 55.360 54.000 -0.012 0.000 0.865 171 D CB 0.185 40.978 40.800 -0.011 0.000 0.939 171 D HN 0.329 nan 8.370 nan 0.000 0.510 172 S N -0.330 115.361 115.700 -0.015 0.000 2.542 172 S HA 0.213 4.682 4.470 -0.001 0.000 0.293 172 S C 0.762 175.349 174.600 -0.021 0.000 1.089 172 S CA -0.765 57.425 58.200 -0.017 0.000 0.961 172 S CB 2.520 65.712 63.200 -0.015 0.000 1.062 172 S HN -0.171 nan 8.310 nan 0.000 0.483 173 K N 1.099 121.483 120.400 -0.026 0.000 2.270 173 K HA -0.214 4.105 4.320 -0.001 0.000 0.208 173 K C -0.192 176.391 176.600 -0.028 0.000 1.041 173 K CA 2.347 58.613 56.287 -0.035 0.000 0.935 173 K CB -0.094 32.387 32.500 -0.031 0.000 0.731 173 K HN 0.619 nan 8.250 nan 0.000 0.482 174 D N -0.530 119.859 120.400 -0.019 0.000 2.571 174 D HA 0.092 4.732 4.640 -0.001 0.000 0.239 174 D C -0.671 175.618 176.300 -0.019 0.000 1.267 174 D CA 0.130 54.121 54.000 -0.015 0.000 0.823 174 D CB 0.757 41.552 40.800 -0.008 0.000 1.056 174 D HN 0.199 nan 8.370 nan 0.000 0.494 175 Q N 0.524 120.312 119.800 -0.019 0.000 2.340 175 Q HA 0.792 5.131 4.340 -0.001 0.000 0.268 175 Q C -1.010 174.982 176.000 -0.014 0.000 1.031 175 Q CA -0.759 55.030 55.803 -0.023 0.000 0.804 175 Q CB 3.022 31.746 28.738 -0.023 0.000 1.286 175 Q HN 0.102 nan 8.270 nan 0.000 0.448 176 A N 3.064 125.877 122.820 -0.013 0.000 2.577 176 A HA 0.682 5.001 4.320 -0.001 0.000 0.297 176 A C -2.828 174.759 177.584 0.005 0.000 1.060 176 A CA -1.291 50.748 52.037 0.004 0.000 0.697 176 A CB 1.206 20.216 19.000 0.017 0.000 1.281 176 A HN 0.440 nan 8.150 nan 0.000 0.402 177 P HA 0.458 nan 4.420 nan 0.000 0.271 177 P C -0.130 177.197 177.300 0.046 0.000 1.233 177 P CA -0.069 63.046 63.100 0.026 0.000 0.789 177 P CB 0.830 32.549 31.700 0.032 0.000 0.951 178 c N -0.015 118.623 118.600 0.063 0.000 3.314 178 c HA 0.319 4.889 4.570 -0.001 0.000 0.344 178 c C -0.258 173.896 174.090 0.107 0.000 1.461 178 c CA -0.742 55.633 56.329 0.078 0.000 1.249 178 c CB 1.210 43.754 42.510 0.057 0.000 1.632 178 c HN 0.672 nan 8.230 nan 0.000 0.452 179 K N 0.643 121.110 120.400 0.111 0.000 2.513 179 K HA 0.293 4.612 4.320 -0.001 0.000 0.275 179 K C 1.084 177.782 176.600 0.163 0.000 1.025 179 K CA 1.951 58.318 56.287 0.133 0.000 1.125 179 K CB -0.242 32.327 32.500 0.115 0.000 0.843 179 K HN 1.520 nan 8.250 nan 0.000 0.486 180 G N 3.543 112.463 108.800 0.201 0.000 2.213 180 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.226 180 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.226 180 G C 0.446 175.554 174.900 0.346 0.000 0.992 180 G CA 0.256 45.534 45.100 0.295 0.000 0.632 180 G HN 0.751 nan 8.290 nan 0.000 0.511 181 D N 1.030 121.568 120.400 0.229 0.000 2.346 181 D HA 0.178 4.818 4.640 -0.001 0.000 0.206 181 D C 1.507 177.907 176.300 0.166 0.000 1.001 181 D CA 0.879 54.992 54.000 0.188 0.000 0.871 181 D CB 0.099 40.968 40.800 0.116 0.000 0.943 181 D HN 0.459 nan 8.370 nan 0.000 0.518 182 S N -0.518 115.290 115.700 0.180 0.000 2.563 182 S HA 0.338 4.807 4.470 -0.001 0.000 0.284 182 S C 1.596 176.257 174.600 0.102 0.000 1.331 182 S CA 0.451 58.754 58.200 0.172 0.000 1.047 182 S CB 1.146 64.523 63.200 0.296 0.000 0.859 182 S HN 0.420 nan 8.310 nan 0.000 0.514 183 G N 1.307 110.151 108.800 0.074 0.000 2.241 183 G HA2 -0.169 3.791 3.960 -0.001 0.000 0.244 183 G HA3 -0.169 3.791 3.960 -0.001 0.000 0.244 183 G C 0.405 175.359 174.900 0.090 0.000 0.998 183 G CA -0.180 44.950 45.100 0.050 0.000 0.621 183 G HN 1.236 nan 8.290 nan 0.000 0.519 184 G N 1.630 110.495 108.800 0.108 0.000 2.441 184 G HA2 0.511 4.471 3.960 -0.001 0.000 0.243 184 G HA3 0.511 4.471 3.960 -0.001 0.000 0.243 184 G C -1.810 173.143 174.900 0.087 0.000 1.281 184 G CA -0.023 45.145 45.100 0.114 0.000 0.854 184 G HN 0.353 nan 8.290 nan 0.000 0.560 185 P HA 0.154 nan 4.420 nan 0.000 0.282 185 P C -0.390 176.932 177.300 0.037 0.000 1.262 185 P CA -0.626 62.505 63.100 0.053 0.000 0.773 185 P CB 1.598 33.314 31.700 0.026 0.000 0.879 186 L N 6.305 127.534 121.223 0.011 0.000 2.315 186 L HA 0.239 4.578 4.340 -0.001 0.000 0.283 186 L C -0.153 176.706 176.870 -0.017 0.000 1.089 186 L CA -0.337 54.504 54.840 0.003 0.000 0.833 186 L CB 0.381 42.440 42.059 -0.001 0.000 1.170 186 L HN 0.233 nan 8.230 nan 0.000 0.442 187 V N 3.131 123.037 119.914 -0.014 0.000 2.483 187 V HA 0.711 4.831 4.120 -0.001 0.000 0.295 187 V C -0.216 175.871 176.094 -0.011 0.000 1.035 187 V CA -0.597 61.685 62.300 -0.030 0.000 0.896 187 V CB 1.035 32.836 31.823 -0.037 0.000 0.986 187 V HN 0.884 nan 8.190 nan 0.000 0.447 188 c N 3.394 121.985 118.600 -0.015 0.000 2.719 188 c HA 1.035 5.604 4.570 -0.001 0.000 0.327 188 c C 0.872 174.958 174.090 -0.007 0.000 1.238 188 c CA 0.205 56.529 56.329 -0.008 0.000 1.727 188 c CB 0.776 43.281 42.510 -0.008 0.000 2.256 188 c HN 2.047 nan 8.230 nan 0.000 0.489 189 G N 1.447 110.245 108.800 -0.004 0.000 2.829 189 G HA2 -0.185 3.775 3.960 -0.001 0.000 0.628 189 G HA3 -0.185 3.775 3.960 -0.001 0.000 0.628 189 G C 0.433 175.333 174.900 0.000 0.000 1.412 189 G CA 0.268 45.367 45.100 -0.003 0.000 0.864 189 G HN 1.090 nan 8.290 nan 0.000 0.544 190 K N -0.184 120.216 120.400 0.001 0.000 2.152 190 K HA -0.033 4.287 4.320 -0.001 0.000 0.206 190 K C 2.279 178.883 176.600 0.005 0.000 1.048 190 K CA 2.319 58.607 56.287 0.003 0.000 0.933 190 K CB -0.576 31.925 32.500 0.002 0.000 0.721 190 K HN 1.003 nan 8.250 nan 0.000 0.447 191 G N 0.253 109.056 108.800 0.003 0.000 3.141 191 G HA2 -0.002 3.958 3.960 -0.001 0.000 0.218 191 G HA3 -0.002 3.958 3.960 -0.001 0.000 0.218 191 G C -0.590 174.313 174.900 0.005 0.000 1.170 191 G CA -0.470 44.633 45.100 0.005 0.000 0.769 191 G HN 0.219 nan 8.290 nan 0.000 0.546 192 R N -0.710 119.793 120.500 0.004 0.000 2.992 192 R HA -0.140 4.199 4.340 -0.001 0.000 0.263 192 R C -0.760 175.527 176.300 -0.022 0.000 0.902 192 R CA 0.301 56.404 56.100 0.004 0.000 0.667 192 R CB -2.346 27.972 30.300 0.030 0.000 1.504 192 R HN 0.219 nan 8.270 nan 0.000 0.489 193 V N 2.795 122.690 119.914 -0.031 0.000 2.483 193 V HA 0.264 4.383 4.120 -0.001 0.000 0.295 193 V C 0.793 176.848 176.094 -0.065 0.000 1.035 193 V CA -0.990 61.283 62.300 -0.045 0.000 0.896 193 V CB 1.818 33.626 31.823 -0.025 0.000 0.986 193 V HN 0.381 nan 8.190 nan 0.000 0.447 194 L N 4.699 125.868 121.223 -0.090 0.000 2.513 194 L HA 0.409 4.749 4.340 -0.001 0.000 0.272 194 L C 0.796 177.641 176.870 -0.041 0.000 1.187 194 L CA 1.325 56.108 54.840 -0.095 0.000 0.895 194 L CB 0.641 42.635 42.059 -0.109 0.000 1.147 194 L HN 0.810 nan 8.230 nan 0.000 0.483 195 A N 3.393 126.196 122.820 -0.029 0.000 2.048 195 A HA 0.729 5.048 4.320 -0.001 0.000 0.197 195 A C 0.660 178.252 177.584 0.012 0.000 1.486 195 A CA 0.546 52.580 52.037 -0.005 0.000 1.029 195 A CB -0.018 18.977 19.000 -0.008 0.000 1.101 195 A HN 0.886 nan 8.150 nan 0.000 0.470 196 G N -1.522 107.282 108.800 0.006 0.000 2.645 196 G HA2 0.515 4.474 3.960 -0.001 0.000 0.292 196 G HA3 0.515 4.474 3.960 -0.001 0.000 0.292 196 G C -1.958 172.950 174.900 0.013 0.000 1.415 196 G CA -0.220 44.890 45.100 0.017 0.000 0.785 196 G HN 0.508 nan 8.290 nan 0.000 0.483 197 V N 0.730 120.652 119.914 0.014 0.000 2.525 197 V HA 0.394 4.514 4.120 -0.001 0.000 0.299 197 V C -0.072 176.033 176.094 0.019 0.000 1.034 197 V CA -0.663 61.649 62.300 0.020 0.000 0.863 197 V CB 1.387 33.219 31.823 0.016 0.000 0.999 197 V HN 0.841 nan 8.190 nan 0.000 0.423 198 L N 4.109 125.351 121.223 0.032 0.000 2.543 198 L HA 0.168 4.507 4.340 -0.001 0.000 0.285 198 L C 1.192 178.111 176.870 0.081 0.000 1.236 198 L CA 1.595 56.453 54.840 0.031 0.000 0.871 198 L CB 1.350 43.437 42.059 0.047 0.000 1.121 198 L HN 0.804 nan 8.230 nan 0.000 0.501 199 S N 3.439 119.170 115.700 0.051 0.000 3.039 199 S HA 0.421 4.891 4.470 -0.001 0.000 0.251 199 S C -0.274 174.464 174.600 0.230 0.000 1.064 199 S CA 0.272 58.587 58.200 0.192 0.000 0.822 199 S CB 0.043 63.354 63.200 0.184 0.000 0.802 199 S HN 0.675 nan 8.310 nan 0.000 0.519 200 F N 0.337 120.280 119.950 -0.011 0.000 2.926 200 F HA 0.775 5.302 4.527 0.000 0.000 0.321 200 F C -0.577 175.257 175.800 0.057 0.000 1.168 200 F CA -0.268 57.709 58.000 -0.040 0.000 0.890 200 F CB 0.812 39.735 39.000 -0.129 0.000 1.357 200 F HN 0.183 nan 8.300 nan 0.000 0.468 201 S N 0.307 116.255 115.700 0.414 0.000 3.576 201 S HA 0.817 5.286 4.470 -0.001 0.000 0.321 201 S C -0.789 174.198 174.600 0.644 0.000 1.174 201 S CA -0.013 58.458 58.200 0.451 0.000 1.102 201 S CB 0.649 63.993 63.200 0.240 0.000 1.467 201 S HN 1.731 nan 8.310 nan 0.000 0.701 202 S N -0.271 115.669 115.700 0.400 0.000 2.776 202 S HA 0.565 5.034 4.470 -0.001 0.000 0.306 202 S C 0.876 175.575 174.600 0.164 0.000 1.114 202 S CA -0.730 57.633 58.200 0.272 0.000 0.973 202 S CB 1.252 64.536 63.200 0.140 0.000 1.250 202 S HN 0.829 nan 8.310 nan 0.000 0.549 203 R N -0.627 119.940 120.500 0.112 0.000 2.092 203 R HA 0.103 4.442 4.340 -0.001 0.000 0.231 203 R C -0.138 176.206 176.300 0.074 0.000 1.119 203 R CA 0.927 57.078 56.100 0.085 0.000 0.970 203 R CB -0.428 29.910 30.300 0.062 0.000 0.864 203 R HN 0.564 nan 8.270 nan 0.000 0.440 204 V N 0.807 120.758 119.914 0.062 0.000 2.385 204 V HA -0.003 4.117 4.120 -0.001 0.000 0.269 204 V C 1.264 177.393 176.094 0.058 0.000 1.043 204 V CA -0.492 61.838 62.300 0.051 0.000 0.906 204 V CB 1.153 32.997 31.823 0.034 0.000 0.995 204 V HN 0.427 nan 8.190 nan 0.000 0.467 205 c N 3.163 121.799 118.600 0.060 0.000 2.429 205 c HA -0.122 4.447 4.570 -0.001 0.000 0.277 205 c C 2.680 176.798 174.090 0.047 0.000 1.262 205 c CA 1.757 58.125 56.329 0.064 0.000 1.733 205 c CB -0.831 41.713 42.510 0.057 0.000 2.010 205 c HN 1.000 nan 8.230 nan 0.000 0.483 206 T N -1.581 112.990 114.554 0.028 0.000 3.169 206 T HA -0.011 4.339 4.350 -0.001 0.000 0.250 206 T C 0.195 174.886 174.700 -0.015 0.000 1.111 206 T CA 0.139 62.243 62.100 0.007 0.000 1.010 206 T CB -0.547 68.320 68.868 -0.000 0.000 0.984 206 T HN 0.465 nan 8.240 nan 0.000 0.537 207 D N 2.463 122.859 120.400 -0.007 0.000 2.479 207 D HA -0.066 4.574 4.640 -0.001 0.000 0.257 207 D C 1.401 177.637 176.300 -0.105 0.000 1.230 207 D CA -0.429 53.549 54.000 -0.038 0.000 0.912 207 D CB 0.220 41.008 40.800 -0.020 0.000 1.130 207 D HN 0.575 nan 8.370 nan 0.000 0.515 208 I N 1.306 121.746 120.570 -0.216 0.000 2.614 208 I HA -0.135 4.034 4.170 -0.001 0.000 0.258 208 I C 0.697 176.479 176.117 -0.558 0.000 1.189 208 I CA 0.805 61.884 61.300 -0.367 0.000 1.462 208 I CB -0.295 37.412 38.000 -0.489 0.000 1.092 208 I HN 0.075 nan 8.210 nan 0.000 0.442 209 F N 2.229 121.946 119.950 -0.388 0.000 2.693 209 F HA 0.323 4.849 4.527 -0.000 0.000 0.303 209 F C 0.455 175.868 175.800 -0.646 0.000 1.143 209 F CA 0.098 57.607 58.000 -0.818 0.000 1.389 209 F CB -0.008 38.537 39.000 -0.759 0.000 1.060 209 F HN -0.026 nan 8.300 nan 0.000 0.535 210 K N 0.345 120.568 120.400 -0.295 0.000 3.157 210 K HA 0.284 4.603 4.320 -0.001 0.000 0.173 210 K C -2.917 173.714 176.600 0.052 0.000 1.127 210 K CA -1.527 54.481 56.287 -0.465 0.000 0.849 210 K CB 0.821 33.021 32.500 -0.501 0.000 1.038 210 K HN -0.077 nan 8.250 nan 0.000 0.603 211 P HA 0.110 nan 4.420 nan 0.000 0.268 211 P C -2.451 175.054 177.300 0.342 0.000 1.208 211 P CA -0.922 62.336 63.100 0.263 0.000 0.777 211 P CB -0.037 31.826 31.700 0.271 0.000 0.875 212 P HA 0.149 nan 4.420 nan 0.000 0.272 212 P C -0.854 176.395 177.300 -0.085 0.000 1.230 212 P CA 0.067 63.188 63.100 0.035 0.000 0.788 212 P CB 0.529 32.236 31.700 0.013 0.000 0.949 213 V N 0.204 119.914 119.914 -0.340 0.000 2.888 213 V HA 0.852 4.972 4.120 -0.001 0.000 0.309 213 V C -1.415 174.451 176.094 -0.381 0.000 1.114 213 V CA -0.748 61.294 62.300 -0.430 0.000 0.940 213 V CB 1.660 33.053 31.823 -0.717 0.000 1.021 213 V HN 0.735 nan 8.190 nan 0.000 0.426 214 A N 3.592 126.292 122.820 -0.200 0.000 2.435 214 A HA 0.942 5.261 4.320 -0.001 0.000 0.296 214 A C -0.175 177.376 177.584 -0.054 0.000 1.147 214 A CA -0.628 51.349 52.037 -0.100 0.000 0.775 214 A CB 2.010 20.980 19.000 -0.049 0.000 1.340 214 A HN 0.996 nan 8.150 nan 0.000 0.427 215 T N 1.705 116.252 114.554 -0.012 0.000 2.767 215 T HA 0.578 4.928 4.350 -0.001 0.000 0.284 215 T C 0.386 175.126 174.700 0.066 0.000 0.973 215 T CA 0.284 62.400 62.100 0.026 0.000 0.996 215 T CB 1.176 70.023 68.868 -0.035 0.000 0.927 215 T HN 1.172 nan 8.240 nan 0.000 0.456 216 A N 3.047 125.935 122.820 0.114 0.000 2.540 216 A HA 0.281 4.600 4.320 -0.001 0.000 0.239 216 A C 1.454 179.162 177.584 0.207 0.000 1.061 216 A CA -0.362 51.746 52.037 0.118 0.000 0.758 216 A CB 0.021 19.072 19.000 0.086 0.000 0.991 216 A HN 0.768 nan 8.150 nan 0.000 0.502 217 V N 2.923 122.923 119.914 0.144 0.000 2.346 217 V HA -0.160 3.959 4.120 -0.001 0.000 0.244 217 V C 2.942 179.153 176.094 0.194 0.000 1.037 217 V CA 2.131 64.540 62.300 0.181 0.000 1.029 217 V CB -1.434 30.447 31.823 0.097 0.000 0.663 217 V HN 1.054 nan 8.190 nan 0.000 0.454 218 A N 1.139 124.021 122.820 0.102 0.000 1.915 218 A HA -0.214 4.105 4.320 -0.001 0.000 0.220 218 A C 0.399 178.002 177.584 0.032 0.000 1.198 218 A CA 2.630 54.701 52.037 0.056 0.000 0.647 218 A CB -2.099 16.914 19.000 0.021 0.000 0.825 218 A HN 0.569 nan 8.150 nan 0.000 0.456 219 P HA -0.029 nan 4.420 nan 0.000 0.234 219 P C 0.023 177.140 177.300 -0.304 0.000 1.167 219 P CA 0.914 63.881 63.100 -0.222 0.000 0.763 219 P CB -0.132 31.328 31.700 -0.400 0.000 0.835 220 Y N -2.913 117.446 120.300 0.097 0.000 2.557 220 Y HA 0.137 4.686 4.550 -0.001 0.000 0.247 220 Y C 1.986 178.025 175.900 0.232 0.000 1.164 220 Y CA -0.184 58.038 58.100 0.203 0.000 1.218 220 Y CB -0.322 38.281 38.460 0.238 0.000 1.210 220 Y HN -0.309 nan 8.280 nan 0.000 0.529 221 V N -0.409 119.643 119.914 0.230 0.000 2.392 221 V HA -0.315 3.804 4.120 -0.001 0.000 0.249 221 V C 2.474 178.625 176.094 0.095 0.000 1.059 221 V CA 2.401 64.781 62.300 0.133 0.000 1.051 221 V CB -0.535 31.330 31.823 0.070 0.000 0.658 221 V HN 0.537 nan 8.190 nan 0.000 0.455 222 S N -1.087 114.679 115.700 0.109 0.000 2.359 222 S HA -0.297 4.172 4.470 -0.001 0.000 0.224 222 S C 1.714 176.376 174.600 0.105 0.000 1.035 222 S CA 2.211 60.459 58.200 0.080 0.000 1.018 222 S CB -0.506 62.739 63.200 0.075 0.000 0.876 222 S HN 0.770 nan 8.310 nan 0.000 0.448 223 W N 1.560 122.860 121.300 0.001 0.000 2.409 223 W HA 0.135 4.794 4.660 -0.002 0.000 0.299 223 W C 1.709 178.174 176.519 -0.091 0.000 1.203 223 W CA 0.998 58.325 57.345 -0.031 0.000 1.298 223 W CB -0.525 28.957 29.460 0.037 0.000 1.127 223 W HN 0.300 nan 8.180 nan 0.000 0.528 224 I N 1.097 121.577 120.570 -0.150 0.000 2.194 224 I HA -0.369 3.800 4.170 -0.001 0.000 0.246 224 I C 2.688 178.506 176.117 -0.498 0.000 1.093 224 I CA 1.684 62.691 61.300 -0.489 0.000 1.355 224 I CB -0.616 37.281 38.000 -0.172 0.000 1.046 224 I HN 0.001 nan 8.210 nan 0.000 0.413 225 R N 0.714 121.050 120.500 -0.274 0.000 2.062 225 R HA -0.153 4.186 4.340 -0.001 0.000 0.231 225 R C 2.375 178.492 176.300 -0.304 0.000 1.136 225 R CA 1.402 57.354 56.100 -0.247 0.000 0.948 225 R CB -0.319 29.907 30.300 -0.123 0.000 0.845 225 R HN 0.297 nan 8.270 nan 0.000 0.430 226 K N 0.211 120.456 120.400 -0.257 0.000 2.032 226 K HA -0.143 4.176 4.320 -0.001 0.000 0.209 226 K C 2.113 178.494 176.600 -0.364 0.000 1.048 226 K CA 1.573 57.721 56.287 -0.232 0.000 0.927 226 K CB -0.203 32.216 32.500 -0.134 0.000 0.712 226 K HN -0.013 nan 8.250 nan 0.000 0.441 227 V N 1.152 120.707 119.914 -0.599 0.000 2.261 227 V HA -0.247 3.872 4.120 -0.001 0.000 0.246 227 V C 2.391 177.947 176.094 -0.896 0.000 1.047 227 V CA 2.335 64.177 62.300 -0.762 0.000 1.015 227 V CB -0.831 30.300 31.823 -1.154 0.000 0.642 227 V HN 0.585 nan 8.190 nan 0.000 0.446 228 T N -2.359 111.563 114.554 -1.052 0.000 3.163 228 T HA 0.201 4.550 4.350 -0.001 0.000 0.260 228 T C 1.598 175.970 174.700 -0.547 0.000 1.156 228 T CA 1.159 62.557 62.100 -1.170 0.000 1.072 228 T CB 0.206 68.316 68.868 -1.262 0.000 0.937 228 T HN 0.993 nan 8.240 nan 0.000 0.528 229 G N 1.590 110.164 108.800 -0.376 0.000 2.267 229 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.257 229 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.257 229 G C 0.436 175.253 174.900 -0.138 0.000 0.998 229 G CA 0.078 45.062 45.100 -0.194 0.000 0.620 229 G HN 0.651 nan 8.290 nan 0.000 0.529 230 R N 0.610 121.013 120.500 -0.161 0.000 2.580 230 R HA 0.803 5.143 4.340 -0.001 0.000 0.267 230 R C 0.308 176.562 176.300 -0.076 0.000 1.125 230 R CA 0.274 56.327 56.100 -0.078 0.000 1.188 230 R CB 0.872 31.153 30.300 -0.032 0.000 1.155 230 R HN 0.310 nan 8.270 nan 0.000 0.586 231 S N 0.000 115.676 115.700 -0.040 0.000 2.498 231 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 231 S CA 0.000 58.179 58.200 -0.036 0.000 1.107 231 S CB 0.000 63.182 63.200 -0.030 0.000 0.593 231 S HN 0.000 nan 8.310 nan 0.000 0.517