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 2ojj_1_A DATA FIRST_RESID 13 DATA SEQUENCE RGQVFDVGPR YTNLSYIGEG AYGMVCSAYD NVNKVRVAIK KISPFEHQTY DATA SEQUENCE CQRTLREIKI LLRFRHENII GINDIIRAPT IEQMKDVYIV QDLMETDLYK DATA SEQUENCE LLKTQHLSND HICYFLYQIL RGLKYIHSAN VLHRDLKPSN LLLNTTCDLK DATA SEQUENCE ICDFGLARVA DPDHDHTGFL TEYVATRWYR APEIMLNSKG YTKSIDIWSV DATA SEQUENCE GCILAEMLSN RPIFPGKHYL DQLNHILGIL GSPSQEDLNC IINLKARNYL DATA SEQUENCE LSLPHKNKVP WNRLFPNADS KALDLLDKML TFNPHKRIEV EQALAHPYLE DATA SEQUENCE QYYDPSDEPI AEAPFKFDME LDDLPKEKLK ELIFEETARF QPGY 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 13 R HA 0.000 nan 4.340 nan 0.000 0.208 13 R C 0.000 176.267 176.300 -0.056 0.000 0.893 13 R CA 0.000 56.042 56.100 -0.097 0.000 0.921 13 R CB 0.000 30.225 30.300 -0.125 0.000 0.687 14 G N 3.318 112.114 108.800 -0.007 0.000 2.404 14 G HA2 0.120 4.078 3.960 -0.003 0.000 0.289 14 G HA3 0.120 4.078 3.960 -0.003 0.000 0.289 14 G C 0.134 175.100 174.900 0.110 0.000 1.074 14 G CA -0.212 44.921 45.100 0.055 0.000 1.210 14 G HN 0.238 nan 8.290 nan 0.000 0.434 15 Q N 1.129 121.021 119.800 0.154 0.000 2.668 15 Q HA -0.017 4.322 4.340 -0.003 0.000 0.441 15 Q C 1.308 177.423 176.000 0.191 0.000 1.115 15 Q CA -0.133 55.757 55.803 0.145 0.000 0.690 15 Q CB -0.778 28.041 28.738 0.136 0.000 4.428 15 Q HN 0.265 nan 8.270 nan 0.000 0.367 16 V N 1.979 121.998 119.914 0.174 0.000 2.070 16 V HA -0.011 4.107 4.120 -0.003 0.000 0.239 16 V C -0.157 176.085 176.094 0.247 0.000 1.472 16 V CA 0.294 62.697 62.300 0.172 0.000 1.453 16 V CB -1.639 30.257 31.823 0.122 0.000 1.503 16 V HN 0.317 nan 8.190 nan 0.000 0.501 17 F N 2.735 122.768 119.950 0.138 0.000 2.329 17 F HA 0.360 4.886 4.527 -0.002 0.000 0.362 17 F C 0.635 176.439 175.800 0.006 0.000 1.113 17 F CA -0.821 57.280 58.000 0.168 0.000 1.212 17 F CB 0.666 39.741 39.000 0.124 0.000 1.509 17 F HN 0.344 nan 8.300 nan 0.000 0.546 18 D N 4.419 124.779 120.400 -0.068 0.000 2.767 18 D HA 0.130 4.769 4.640 -0.003 0.000 0.241 18 D C -0.485 175.538 176.300 -0.462 0.000 1.187 18 D CA -0.192 53.722 54.000 -0.142 0.000 0.999 18 D CB 0.265 41.057 40.800 -0.013 0.000 1.042 18 D HN 0.191 nan 8.370 nan 0.000 0.510 19 V N 0.736 120.426 119.914 -0.372 0.000 2.583 19 V HA 0.731 4.849 4.120 -0.003 0.000 0.287 19 V C 1.399 177.468 176.094 -0.042 0.000 1.051 19 V CA -0.375 61.748 62.300 -0.295 0.000 1.010 19 V CB 0.886 32.650 31.823 -0.097 0.000 0.988 19 V HN 0.257 nan 8.190 nan 0.000 0.478 20 G N 4.536 113.341 108.800 0.009 0.000 2.421 20 G HA2 0.164 4.123 3.960 -0.003 0.000 0.238 20 G HA3 0.164 4.123 3.960 -0.003 0.000 0.238 20 G C -0.618 174.316 174.900 0.057 0.000 1.544 20 G CA 0.353 45.476 45.100 0.038 0.000 1.044 20 G HN 0.753 nan 8.290 nan 0.000 0.537 21 P HA -0.031 nan 4.420 nan 0.000 0.222 21 P C 1.604 178.893 177.300 -0.018 0.000 1.153 21 P CA 0.839 63.948 63.100 0.015 0.000 0.798 21 P CB 0.105 31.808 31.700 0.006 0.000 0.796 22 R N -0.855 119.602 120.500 -0.071 0.000 2.115 22 R HA -0.035 4.304 4.340 -0.003 0.000 0.226 22 R C 0.140 176.165 176.300 -0.458 0.000 1.100 22 R CA 0.764 56.674 56.100 -0.318 0.000 0.980 22 R CB -0.128 29.851 30.300 -0.535 0.000 0.875 22 R HN 0.141 nan 8.270 nan 0.000 0.445 23 Y N 0.349 120.664 120.300 0.025 0.000 2.341 23 Y HA 0.333 4.880 4.550 -0.004 0.000 0.338 23 Y C 0.036 175.977 175.900 0.069 0.000 0.965 23 Y CA -0.782 57.344 58.100 0.044 0.000 1.108 23 Y CB 2.079 40.554 38.460 0.025 0.000 1.180 23 Y HN -0.014 nan 8.280 nan 0.000 0.458 24 T N -0.683 114.010 114.554 0.231 0.000 2.838 24 T HA 0.476 4.824 4.350 -0.003 0.000 0.292 24 T C -0.861 173.931 174.700 0.153 0.000 1.113 24 T CA -1.273 60.924 62.100 0.161 0.000 1.008 24 T CB 1.565 70.501 68.868 0.114 0.000 1.259 24 T HN 0.651 nan 8.240 nan 0.000 0.520 25 N N 0.531 119.280 118.700 0.082 0.000 2.531 25 N HA -0.109 4.629 4.740 -0.003 0.000 0.279 25 N C -1.525 174.010 175.510 0.042 0.000 1.267 25 N CA 0.029 53.110 53.050 0.051 0.000 0.663 25 N CB -1.008 37.508 38.487 0.049 0.000 0.886 25 N HN 0.532 nan 8.380 nan 0.000 0.544 26 L N 1.334 122.558 121.223 0.002 0.000 2.325 26 L HA 0.536 4.874 4.340 -0.003 0.000 0.279 26 L C 0.643 177.476 176.870 -0.063 0.000 1.054 26 L CA -0.011 54.790 54.840 -0.064 0.000 0.804 26 L CB 1.876 43.856 42.059 -0.132 0.000 1.200 26 L HN 0.274 nan 8.230 nan 0.000 0.436 27 S N 1.304 116.954 115.700 -0.084 0.000 2.571 27 S HA 0.353 4.821 4.470 -0.003 0.000 0.284 27 S C -1.079 173.489 174.600 -0.053 0.000 1.128 27 S CA -0.568 57.608 58.200 -0.040 0.000 0.970 27 S CB 0.955 64.144 63.200 -0.017 0.000 1.039 27 S HN 0.403 nan 8.310 nan 0.000 0.485 28 Y N 4.048 124.276 120.300 -0.121 0.000 2.569 28 Y HA 0.228 4.776 4.550 -0.003 0.000 0.332 28 Y C 0.704 176.557 175.900 -0.078 0.000 1.120 28 Y CA 0.428 58.458 58.100 -0.116 0.000 1.416 28 Y CB 0.018 38.431 38.460 -0.078 0.000 1.210 28 Y HN 0.713 nan 8.280 nan 0.000 0.528 29 I N 4.375 124.607 120.570 -0.564 0.000 3.172 29 I HA 0.310 4.478 4.170 -0.003 0.000 0.278 29 I C 1.187 176.937 176.117 -0.611 0.000 1.174 29 I CA 0.642 61.687 61.300 -0.426 0.000 1.445 29 I CB 0.220 38.060 38.000 -0.266 0.000 1.175 29 I HN 0.767 nan 8.210 nan 0.000 0.447 30 G N 0.299 108.512 108.800 -0.977 0.000 2.356 30 G HA2 0.375 4.333 3.960 -0.003 0.000 0.294 30 G HA3 0.375 4.333 3.960 -0.003 0.000 0.294 30 G C -1.721 172.897 174.900 -0.471 0.000 1.423 30 G CA -0.445 44.248 45.100 -0.679 0.000 0.806 30 G HN 0.027 nan 8.290 nan 0.000 0.527 31 E N -1.830 118.293 120.200 -0.129 0.000 2.447 31 E HA 0.800 5.148 4.350 -0.003 0.000 0.258 31 E C 0.141 176.693 176.600 -0.080 0.000 0.916 31 E CA -0.246 56.148 56.400 -0.010 0.000 0.846 31 E CB 2.314 32.116 29.700 0.169 0.000 1.517 31 E HN 1.260 nan 8.360 nan 0.000 0.418 32 G N -0.910 107.835 108.800 -0.092 0.000 2.490 32 G HA2 0.438 4.396 3.960 -0.003 0.000 0.308 32 G HA3 0.438 4.396 3.960 -0.003 0.000 0.308 32 G C -0.031 174.776 174.900 -0.155 0.000 1.286 32 G CA 0.041 45.046 45.100 -0.158 0.000 0.825 32 G HN 0.590 nan 8.290 nan 0.000 0.479 33 A N -0.553 122.143 122.820 -0.207 0.000 1.842 33 A HA 0.117 4.435 4.320 -0.003 0.000 0.217 33 A C 1.549 179.082 177.584 -0.084 0.000 1.206 33 A CA 2.609 54.578 52.037 -0.113 0.000 0.630 33 A CB -1.078 17.866 19.000 -0.093 0.000 0.839 33 A HN 1.585 nan 8.150 nan 0.000 0.447 34 Y N -2.375 117.731 120.300 -0.323 0.000 2.699 34 Y HA 0.626 5.174 4.550 -0.003 0.000 0.282 34 Y C 0.279 176.054 175.900 -0.207 0.000 1.058 34 Y CA -0.623 57.319 58.100 -0.264 0.000 1.194 34 Y CB -0.272 37.907 38.460 -0.469 0.000 1.193 34 Y HN 0.433 nan 8.280 nan 0.000 0.562 35 G N 0.473 109.088 108.800 -0.307 0.000 2.550 35 G HA2 0.526 4.485 3.960 -0.003 0.000 0.293 35 G HA3 0.526 4.485 3.960 -0.003 0.000 0.293 35 G C -2.158 172.674 174.900 -0.113 0.000 1.402 35 G CA -1.140 43.815 45.100 -0.242 0.000 0.784 35 G HN 0.262 nan 8.290 nan 0.000 0.482 36 M N 0.394 119.984 119.600 -0.017 0.000 2.421 36 M HA 0.649 5.127 4.480 -0.003 0.000 0.287 36 M C -1.745 174.639 176.300 0.140 0.000 1.183 36 M CA -0.738 54.619 55.300 0.094 0.000 0.916 36 M CB 2.334 35.100 32.600 0.277 0.000 1.701 36 M HN 0.406 nan 8.290 nan 0.000 0.470 37 V N 3.157 123.056 119.914 -0.026 0.000 2.459 37 V HA 0.615 4.733 4.120 -0.003 0.000 0.295 37 V C -0.737 175.241 176.094 -0.193 0.000 1.029 37 V CA -0.470 61.803 62.300 -0.046 0.000 0.874 37 V CB 1.494 33.244 31.823 -0.122 0.000 0.985 37 V HN 0.992 nan 8.190 nan 0.000 0.438 38 C N 2.823 122.004 119.300 -0.198 0.000 2.802 38 C HA 0.734 5.192 4.460 -0.003 0.000 0.307 38 C C 0.506 175.380 174.990 -0.193 0.000 1.222 38 C CA -0.769 58.044 59.018 -0.341 0.000 1.580 38 C CB 2.250 29.527 27.740 -0.771 0.000 2.119 38 C HN 0.966 nan 8.230 nan 0.000 0.479 39 S N 1.469 117.081 115.700 -0.146 0.000 2.610 39 S HA 0.879 5.347 4.470 -0.003 0.000 0.273 39 S C -0.454 174.124 174.600 -0.037 0.000 1.274 39 S CA -0.190 57.970 58.200 -0.065 0.000 1.023 39 S CB 1.400 64.578 63.200 -0.037 0.000 0.962 39 S HN 1.496 nan 8.310 nan 0.000 0.523 40 A N 1.044 123.885 122.820 0.034 0.000 2.599 40 A HA 0.626 4.944 4.320 -0.003 0.000 0.290 40 A C -1.906 175.793 177.584 0.191 0.000 1.101 40 A CA -0.830 51.273 52.037 0.110 0.000 0.674 40 A CB 0.717 19.795 19.000 0.129 0.000 1.277 40 A HN 1.011 nan 8.150 nan 0.000 0.419 41 Y N 1.276 121.634 120.300 0.098 0.000 2.341 41 Y HA 0.468 5.016 4.550 -0.003 0.000 0.340 41 Y C -0.126 175.829 175.900 0.091 0.000 0.997 41 Y CA -0.418 57.729 58.100 0.078 0.000 1.149 41 Y CB 1.042 39.522 38.460 0.034 0.000 1.171 41 Y HN 0.668 nan 8.280 nan 0.000 0.494 42 D N 4.673 124.831 120.400 -0.403 0.000 2.374 42 D HA 0.024 4.662 4.640 -0.003 0.000 0.240 42 D C 0.120 176.025 176.300 -0.660 0.000 1.229 42 D CA 0.323 54.069 54.000 -0.424 0.000 0.895 42 D CB 0.175 40.848 40.800 -0.211 0.000 1.046 42 D HN 0.772 nan 8.370 nan 0.000 0.498 43 N N 1.936 120.413 118.700 -0.371 0.000 2.573 43 N HA -0.072 4.666 4.740 -0.003 0.000 0.187 43 N C 1.479 176.913 175.510 -0.127 0.000 1.107 43 N CA 0.253 53.253 53.050 -0.084 0.000 0.918 43 N CB 0.553 39.081 38.487 0.069 0.000 0.966 43 N HN 0.229 nan 8.380 nan 0.000 0.448 44 V N 0.361 120.141 119.914 -0.225 0.000 2.341 44 V HA -0.023 4.095 4.120 -0.003 0.000 0.240 44 V C 1.373 177.393 176.094 -0.123 0.000 1.035 44 V CA 1.143 63.355 62.300 -0.147 0.000 1.033 44 V CB -0.167 31.564 31.823 -0.153 0.000 0.678 44 V HN 0.333 nan 8.190 nan 0.000 0.464 45 N N -0.384 118.221 118.700 -0.158 0.000 2.336 45 N HA 0.018 4.756 4.740 -0.003 0.000 0.189 45 N C 0.727 176.144 175.510 -0.154 0.000 1.113 45 N CA 0.098 53.078 53.050 -0.116 0.000 0.858 45 N CB 0.285 38.722 38.487 -0.083 0.000 0.970 45 N HN 0.241 nan 8.380 nan 0.000 0.471 46 K N -1.207 119.024 120.400 -0.281 0.000 3.495 46 K HA -0.149 4.169 4.320 -0.003 0.000 0.315 46 K C -0.067 176.315 176.600 -0.364 0.000 1.301 46 K CA 0.818 56.916 56.287 -0.316 0.000 0.985 46 K CB -2.132 30.369 32.500 0.002 0.000 1.244 46 K HN 0.265 nan 8.250 nan 0.000 0.433 47 V N -1.168 118.568 119.914 -0.297 0.000 2.567 47 V HA 0.471 4.589 4.120 -0.003 0.000 0.289 47 V C 0.562 176.539 176.094 -0.195 0.000 1.049 47 V CA -0.798 61.407 62.300 -0.159 0.000 0.969 47 V CB 1.794 33.574 31.823 -0.072 0.000 0.995 47 V HN 0.244 nan 8.190 nan 0.000 0.471 48 R N 2.830 123.304 120.500 -0.043 0.000 2.267 48 R HA 0.602 4.940 4.340 -0.003 0.000 0.319 48 R C -0.229 176.085 176.300 0.023 0.000 1.067 48 R CA -0.181 55.936 56.100 0.029 0.000 0.936 48 R CB 1.099 31.466 30.300 0.112 0.000 1.006 48 R HN 0.995 nan 8.270 nan 0.000 0.452 49 V N 0.993 120.932 119.914 0.041 0.000 3.234 49 V HA 0.920 5.038 4.120 -0.003 0.000 0.317 49 V C -0.425 175.672 176.094 0.005 0.000 1.147 49 V CA -0.973 61.344 62.300 0.029 0.000 1.037 49 V CB 1.633 33.489 31.823 0.054 0.000 1.148 49 V HN 0.814 nan 8.190 nan 0.000 0.455 50 A N 1.130 123.938 122.820 -0.020 0.000 2.330 50 A HA 0.894 5.212 4.320 -0.003 0.000 0.327 50 A C -0.684 176.875 177.584 -0.043 0.000 1.155 50 A CA -0.703 51.313 52.037 -0.035 0.000 0.803 50 A CB 0.686 19.663 19.000 -0.040 0.000 1.208 50 A HN 0.834 nan 8.150 nan 0.000 0.477 51 I N 1.547 122.118 120.570 0.002 0.000 2.498 51 I HA 0.386 4.554 4.170 -0.003 0.000 0.290 51 I C -0.196 176.059 176.117 0.230 0.000 1.032 51 I CA -0.518 60.828 61.300 0.078 0.000 1.073 51 I CB 2.270 40.366 38.000 0.160 0.000 1.251 51 I HN 0.689 nan 8.210 nan 0.000 0.426 52 K N 6.871 127.341 120.400 0.117 0.000 2.367 52 K HA 0.338 4.657 4.320 -0.003 0.000 0.263 52 K C -0.604 175.973 176.600 -0.040 0.000 1.000 52 K CA -0.700 55.630 56.287 0.072 0.000 0.891 52 K CB 1.320 33.789 32.500 -0.052 0.000 1.117 52 K HN 0.509 nan 8.250 nan 0.000 0.443 53 K N 5.580 125.924 120.400 -0.095 0.000 2.249 53 K HA 0.207 4.525 4.320 -0.003 0.000 0.280 53 K C -0.666 175.720 176.600 -0.356 0.000 1.033 53 K CA -0.440 55.548 56.287 -0.499 0.000 0.946 53 K CB 0.590 32.704 32.500 -0.643 0.000 1.005 53 K HN 0.477 nan 8.250 nan 0.000 0.469 54 I N 2.752 123.073 120.570 -0.415 0.000 2.498 54 I HA 0.151 4.320 4.170 -0.003 0.000 0.290 54 I C -0.677 175.326 176.117 -0.190 0.000 1.032 54 I CA -0.627 60.528 61.300 -0.241 0.000 1.073 54 I CB 1.778 39.663 38.000 -0.192 0.000 1.251 54 I HN 0.538 nan 8.210 nan 0.000 0.426 55 S N 7.493 123.168 115.700 -0.042 0.000 2.060 55 S HA 0.330 4.798 4.470 -0.003 0.000 0.156 55 S C -1.874 172.736 174.600 0.017 0.000 1.690 55 S CA -0.676 57.516 58.200 -0.014 0.000 1.238 55 S CB 0.844 64.057 63.200 0.023 0.000 1.150 55 S HN 0.555 nan 8.310 nan 0.000 0.437 56 P HA 0.251 nan 4.420 nan 0.000 0.260 56 P C 0.801 177.955 177.300 -0.243 0.000 1.222 56 P CA 0.004 62.926 63.100 -0.297 0.000 0.843 56 P CB 0.003 31.391 31.700 -0.520 0.000 1.159 57 F N 1.222 121.143 119.950 -0.049 0.000 2.494 57 F HA -0.055 4.472 4.527 -0.001 0.000 0.298 57 F C 2.274 177.990 175.800 -0.140 0.000 1.106 57 F CA 0.939 58.893 58.000 -0.077 0.000 1.452 57 F CB -0.787 38.178 39.000 -0.058 0.000 1.085 57 F HN -0.082 nan 8.300 nan 0.000 0.569 58 E N -0.631 119.512 120.200 -0.096 0.000 2.152 58 E HA -0.058 4.290 4.350 -0.003 0.000 0.192 58 E C -0.016 176.302 176.600 -0.470 0.000 0.983 58 E CA 0.808 57.012 56.400 -0.327 0.000 0.818 58 E CB -0.239 29.142 29.700 -0.532 0.000 0.758 58 E HN 0.455 nan 8.360 nan 0.000 0.467 59 H N -0.474 118.490 119.070 -0.178 0.000 2.489 59 H HA 0.120 4.674 4.556 -0.002 0.000 0.343 59 H C 1.022 176.182 175.328 -0.279 0.000 1.086 59 H CA -0.423 55.425 56.048 -0.333 0.000 1.198 59 H CB 1.702 31.016 29.762 -0.747 0.000 1.490 59 H HN -0.118 nan 8.280 nan 0.000 0.504 60 Q N 1.655 121.402 119.800 -0.088 0.000 2.170 60 Q HA -0.177 4.161 4.340 -0.003 0.000 0.203 60 Q C 1.851 177.792 176.000 -0.098 0.000 0.976 60 Q CA 2.342 58.100 55.803 -0.075 0.000 0.858 60 Q CB -0.123 28.581 28.738 -0.057 0.000 0.907 60 Q HN 0.682 nan 8.270 nan 0.000 0.433 61 T N -0.905 113.556 114.554 -0.156 0.000 2.867 61 T HA -0.127 4.222 4.350 -0.003 0.000 0.268 61 T C 1.331 176.008 174.700 -0.038 0.000 1.057 61 T CA 1.320 63.348 62.100 -0.121 0.000 1.136 61 T CB -0.390 68.376 68.868 -0.170 0.000 0.874 61 T HN 0.593 nan 8.240 nan 0.000 0.466 62 Y N 0.053 120.171 120.300 -0.303 0.000 2.220 62 Y HA -0.076 4.472 4.550 -0.003 0.000 0.291 62 Y C 3.121 178.751 175.900 -0.451 0.000 1.129 62 Y CA 0.413 58.137 58.100 -0.628 0.000 1.161 62 Y CB -0.282 37.575 38.460 -1.006 0.000 0.997 62 Y HN 0.311 nan 8.280 nan 0.000 0.522 63 C N -0.120 119.092 119.300 -0.146 0.000 2.419 63 C HA -0.194 4.264 4.460 -0.003 0.000 0.281 63 C C 2.648 177.595 174.990 -0.072 0.000 1.336 63 C CA 1.095 60.033 59.018 -0.132 0.000 1.770 63 C CB -1.040 26.672 27.740 -0.047 0.000 1.929 63 C HN 0.556 nan 8.230 nan 0.000 0.509 64 Q N 0.389 120.154 119.800 -0.058 0.000 2.137 64 Q HA -0.058 4.280 4.340 -0.003 0.000 0.198 64 Q C 2.334 178.309 176.000 -0.041 0.000 0.960 64 Q CA 1.047 56.824 55.803 -0.043 0.000 0.847 64 Q CB 0.027 28.739 28.738 -0.043 0.000 0.915 64 Q HN 0.636 nan 8.270 nan 0.000 0.448 65 R N -0.956 119.527 120.500 -0.028 0.000 2.161 65 R HA 0.036 4.374 4.340 -0.003 0.000 0.213 65 R C 2.150 178.450 176.300 -0.000 0.000 1.055 65 R CA 1.401 57.498 56.100 -0.005 0.000 0.996 65 R CB 0.039 30.370 30.300 0.053 0.000 0.901 65 R HN 0.161 nan 8.270 nan 0.000 0.456 66 T N 1.714 116.262 114.554 -0.010 0.000 2.812 66 T HA -0.086 4.262 4.350 -0.003 0.000 0.264 66 T C 1.665 176.341 174.700 -0.040 0.000 1.042 66 T CA 0.869 62.954 62.100 -0.025 0.000 1.140 66 T CB -0.126 68.689 68.868 -0.087 0.000 0.870 66 T HN 0.052 nan 8.240 nan 0.000 0.445 67 L N 1.291 122.493 121.223 -0.035 0.000 2.056 67 L HA 0.041 4.379 4.340 -0.003 0.000 0.207 67 L C 2.422 179.268 176.870 -0.040 0.000 1.078 67 L CA 1.650 56.479 54.840 -0.020 0.000 0.749 67 L CB -0.457 41.600 42.059 -0.003 0.000 0.901 67 L HN 0.054 nan 8.230 nan 0.000 0.433 68 R N -0.493 119.972 120.500 -0.058 0.000 2.081 68 R HA -0.198 4.140 4.340 -0.003 0.000 0.235 68 R C 2.229 178.460 176.300 -0.115 0.000 1.131 68 R CA 1.611 57.653 56.100 -0.098 0.000 0.960 68 R CB -0.367 29.872 30.300 -0.100 0.000 0.856 68 R HN 0.558 nan 8.270 nan 0.000 0.436 69 E N 0.949 121.106 120.200 -0.072 0.000 2.110 69 E HA -0.171 4.178 4.350 -0.003 0.000 0.193 69 E C 1.851 178.380 176.600 -0.118 0.000 0.988 69 E CA 1.069 57.429 56.400 -0.065 0.000 0.804 69 E CB 0.019 29.707 29.700 -0.021 0.000 0.745 69 E HN 0.305 nan 8.360 nan 0.000 0.458 70 I N 0.527 121.046 120.570 -0.085 0.000 2.277 70 I HA -0.205 3.963 4.170 -0.003 0.000 0.243 70 I C 2.399 178.484 176.117 -0.055 0.000 1.094 70 I CA 0.944 62.202 61.300 -0.071 0.000 1.393 70 I CB -0.217 37.758 38.000 -0.042 0.000 1.078 70 I HN 0.038 nan 8.210 nan 0.000 0.417 71 K N 0.964 121.343 120.400 -0.035 0.000 2.063 71 K HA -0.154 4.164 4.320 -0.003 0.000 0.208 71 K C 2.056 178.684 176.600 0.047 0.000 1.048 71 K CA 1.495 57.806 56.287 0.039 0.000 0.928 71 K CB -0.157 32.395 32.500 0.087 0.000 0.713 71 K HN 0.306 nan 8.250 nan 0.000 0.442 72 I N 0.336 120.789 120.570 -0.195 0.000 2.233 72 I HA -0.228 3.940 4.170 -0.003 0.000 0.243 72 I C 1.971 177.701 176.117 -0.646 0.000 1.093 72 I CA 0.678 61.651 61.300 -0.544 0.000 1.380 72 I CB -0.099 37.394 38.000 -0.844 0.000 1.067 72 I HN 0.055 nan 8.210 nan 0.000 0.413 73 L N -0.018 120.935 121.223 -0.450 0.000 2.217 73 L HA -0.123 4.215 4.340 -0.003 0.000 0.211 73 L C 2.137 178.953 176.870 -0.090 0.000 1.107 73 L CA 1.515 56.167 54.840 -0.313 0.000 0.783 73 L CB -0.767 41.145 42.059 -0.245 0.000 0.919 73 L HN 0.169 nan 8.230 nan 0.000 0.442 74 L N -1.153 120.044 121.223 -0.043 0.000 2.376 74 L HA -0.082 4.257 4.340 -0.003 0.000 0.219 74 L C 2.458 179.374 176.870 0.076 0.000 1.133 74 L CA 1.278 56.151 54.840 0.056 0.000 0.816 74 L CB -0.521 41.589 42.059 0.085 0.000 0.933 74 L HN 0.199 nan 8.230 nan 0.000 0.449 75 R N -2.142 118.403 120.500 0.075 0.000 2.308 75 R HA 0.104 4.442 4.340 -0.003 0.000 0.202 75 R C -0.045 176.508 176.300 0.422 0.000 0.898 75 R CA -0.107 56.090 56.100 0.162 0.000 1.046 75 R CB 0.353 30.722 30.300 0.114 0.000 1.026 75 R HN -0.049 nan 8.270 nan 0.000 0.512 76 F N 0.700 120.736 119.950 0.144 0.000 2.379 76 F HA 0.462 4.988 4.527 -0.002 0.000 0.332 76 F C 0.070 175.926 175.800 0.093 0.000 1.096 76 F CA -1.098 57.034 58.000 0.221 0.000 1.105 76 F CB 1.441 40.528 39.000 0.146 0.000 1.189 76 F HN -0.149 nan 8.300 nan 0.000 0.515 77 R N 2.575 123.190 120.500 0.193 0.000 2.569 77 R HA 0.330 4.669 4.340 -0.003 0.000 0.293 77 R C -1.869 174.253 176.300 -0.298 0.000 1.186 77 R CA -0.245 55.845 56.100 -0.016 0.000 0.956 77 R CB 0.567 30.892 30.300 0.041 0.000 1.196 77 R HN 0.801 nan 8.270 nan 0.000 0.444 78 H N 2.224 121.053 119.070 -0.401 0.000 3.079 78 H HA 0.138 4.692 4.556 -0.003 0.000 0.356 78 H C -0.406 174.779 175.328 -0.239 0.000 1.221 78 H CA -0.398 55.360 56.048 -0.484 0.000 1.185 78 H CB 1.957 31.181 29.762 -0.897 0.000 1.882 78 H HN 0.729 nan 8.280 nan 0.000 0.543 79 E N 1.807 121.826 120.200 -0.302 0.000 2.204 79 E HA -0.098 4.250 4.350 -0.003 0.000 0.194 79 E C 0.357 176.982 176.600 0.042 0.000 0.989 79 E CA 1.038 57.373 56.400 -0.108 0.000 0.824 79 E CB 0.234 29.838 29.700 -0.160 0.000 0.756 79 E HN 0.478 nan 8.360 nan 0.000 0.477 80 N N 0.045 118.889 118.700 0.240 0.000 2.235 80 N HA 0.190 4.928 4.740 -0.003 0.000 0.209 80 N C -0.518 175.023 175.510 0.052 0.000 1.122 80 N CA 0.018 53.127 53.050 0.098 0.000 0.845 80 N CB 0.717 39.234 38.487 0.050 0.000 1.004 80 N HN -0.001 nan 8.380 nan 0.000 0.499 81 I N 0.749 121.369 120.570 0.084 0.000 2.509 81 I HA 0.311 4.480 4.170 -0.003 0.000 0.293 81 I C -0.321 175.842 176.117 0.076 0.000 1.020 81 I CA -1.021 60.338 61.300 0.099 0.000 1.088 81 I CB 2.405 40.455 38.000 0.083 0.000 1.267 81 I HN -0.007 nan 8.210 nan 0.000 0.430 82 I N 4.164 124.797 120.570 0.104 0.000 2.692 82 I HA 0.287 4.455 4.170 -0.003 0.000 0.284 82 I C 0.653 176.783 176.117 0.021 0.000 1.159 82 I CA 0.489 61.823 61.300 0.055 0.000 1.423 82 I CB 0.777 38.819 38.000 0.069 0.000 1.380 82 I HN 0.703 nan 8.210 nan 0.000 0.580 83 G N 6.983 115.786 108.800 0.006 0.000 2.509 83 G HA2 0.611 4.570 3.960 -0.003 0.000 0.328 83 G HA3 0.611 4.570 3.960 -0.003 0.000 0.328 83 G C -0.848 174.041 174.900 -0.019 0.000 1.194 83 G CA -0.718 44.382 45.100 -0.000 0.000 0.967 83 G HN 0.604 nan 8.290 nan 0.000 0.488 84 I N 0.820 121.380 120.570 -0.016 0.000 2.405 84 I HA 0.185 4.353 4.170 -0.003 0.000 0.280 84 I C 0.177 176.297 176.117 0.004 0.000 1.027 84 I CA -0.341 60.927 61.300 -0.054 0.000 1.161 84 I CB 1.516 39.456 38.000 -0.099 0.000 1.300 84 I HN 0.571 nan 8.210 nan 0.000 0.463 85 N N 3.147 121.848 118.700 0.002 0.000 2.373 85 N HA 0.025 4.764 4.740 -0.003 0.000 0.181 85 N C -0.376 175.230 175.510 0.161 0.000 1.082 85 N CA 0.187 53.299 53.050 0.104 0.000 0.885 85 N CB 0.382 38.915 38.487 0.077 0.000 0.977 85 N HN 0.511 nan 8.380 nan 0.000 0.462 86 D N -0.513 119.803 120.400 -0.139 0.000 2.685 86 D HA 0.352 4.990 4.640 -0.003 0.000 0.236 86 D C -1.770 174.127 176.300 -0.673 0.000 1.233 86 D CA -0.489 53.310 54.000 -0.334 0.000 0.760 86 D CB 1.433 42.271 40.800 0.063 0.000 1.410 86 D HN -0.176 nan 8.370 nan 0.000 0.439 87 I N 2.466 122.532 120.570 -0.839 0.000 2.533 87 I HA 0.462 4.630 4.170 -0.003 0.000 0.290 87 I C -0.523 175.498 176.117 -0.160 0.000 1.056 87 I CA -0.787 60.219 61.300 -0.490 0.000 1.057 87 I CB 2.023 39.674 38.000 -0.582 0.000 1.240 87 I HN 0.290 nan 8.210 nan 0.000 0.423 88 I N 6.943 127.490 120.570 -0.039 0.000 2.389 88 I HA 0.567 4.735 4.170 -0.003 0.000 0.288 88 I C -0.258 175.959 176.117 0.166 0.000 0.999 88 I CA -0.525 60.813 61.300 0.064 0.000 1.129 88 I CB 1.395 39.404 38.000 0.016 0.000 1.288 88 I HN 0.574 nan 8.210 nan 0.000 0.444 89 R N 5.506 126.085 120.500 0.131 0.000 2.716 89 R HA 0.683 5.022 4.340 -0.003 0.000 0.271 89 R C -1.557 174.824 176.300 0.135 0.000 1.028 89 R CA -0.647 55.547 56.100 0.157 0.000 0.883 89 R CB 1.276 31.656 30.300 0.132 0.000 1.250 89 R HN 0.551 nan 8.270 nan 0.000 0.465 90 A N 2.104 125.012 122.820 0.147 0.000 2.507 90 A HA 0.292 4.610 4.320 -0.003 0.000 0.235 90 A C -1.468 176.220 177.584 0.174 0.000 1.070 90 A CA -0.740 51.378 52.037 0.134 0.000 0.768 90 A CB -0.219 18.845 19.000 0.107 0.000 1.011 90 A HN 0.682 nan 8.150 nan 0.000 0.502 91 P HA -0.027 nan 4.420 nan 0.000 0.223 91 P C 0.590 178.073 177.300 0.304 0.000 1.151 91 P CA 1.673 64.878 63.100 0.175 0.000 0.787 91 P CB -0.225 31.544 31.700 0.116 0.000 0.788 92 T N -4.169 110.531 114.554 0.244 0.000 2.930 92 T HA 0.421 4.769 4.350 -0.003 0.000 0.290 92 T C 0.969 175.651 174.700 -0.029 0.000 1.052 92 T CA -0.885 61.299 62.100 0.139 0.000 1.017 92 T CB 1.588 70.462 68.868 0.010 0.000 1.137 92 T HN -0.151 nan 8.240 nan 0.000 0.511 93 I N 0.291 120.550 120.570 -0.518 0.000 2.439 93 I HA -0.041 4.127 4.170 -0.003 0.000 0.251 93 I C 2.006 177.924 176.117 -0.332 0.000 1.139 93 I CA 1.290 62.217 61.300 -0.621 0.000 1.438 93 I CB -0.018 37.440 38.000 -0.904 0.000 1.085 93 I HN 0.755 nan 8.210 nan 0.000 0.427 94 E N 0.613 120.667 120.200 -0.243 0.000 2.153 94 E HA -0.248 4.100 4.350 -0.003 0.000 0.194 94 E C 1.984 178.510 176.600 -0.123 0.000 0.988 94 E CA 1.209 57.510 56.400 -0.166 0.000 0.811 94 E CB -0.099 29.529 29.700 -0.120 0.000 0.746 94 E HN 0.603 nan 8.360 nan 0.000 0.466 95 Q N -0.563 119.185 119.800 -0.086 0.000 2.408 95 Q HA 0.160 4.498 4.340 -0.003 0.000 0.205 95 Q C 0.447 176.427 176.000 -0.032 0.000 0.919 95 Q CA -0.101 55.679 55.803 -0.038 0.000 0.932 95 Q CB 0.253 28.993 28.738 0.004 0.000 1.058 95 Q HN 0.280 nan 8.270 nan 0.000 0.517 96 M N 1.472 121.028 119.600 -0.073 0.000 2.156 96 M HA 0.055 4.533 4.480 -0.003 0.000 0.345 96 M C 0.005 176.202 176.300 -0.172 0.000 1.398 96 M CA 0.158 55.415 55.300 -0.071 0.000 1.148 96 M CB 0.396 32.960 32.600 -0.061 0.000 1.663 96 M HN -0.180 nan 8.290 nan 0.000 0.464 97 K N 2.581 122.972 120.400 -0.014 0.000 2.350 97 K HA 0.238 4.556 4.320 -0.003 0.000 0.196 97 K C -0.351 176.400 176.600 0.251 0.000 1.084 97 K CA 0.609 56.933 56.287 0.062 0.000 0.967 97 K CB 0.526 33.054 32.500 0.046 0.000 0.950 97 K HN 0.632 nan 8.250 nan 0.000 0.512 98 D N 0.110 120.602 120.400 0.152 0.000 2.450 98 D HA 0.420 5.058 4.640 -0.003 0.000 0.238 98 D C -0.585 175.706 176.300 -0.015 0.000 1.020 98 D CA -0.664 53.339 54.000 0.004 0.000 1.010 98 D CB 2.465 43.093 40.800 -0.287 0.000 1.342 98 D HN -0.347 nan 8.370 nan 0.000 0.530 99 V N 0.691 120.462 119.914 -0.238 0.000 2.760 99 V HA 0.364 4.482 4.120 -0.003 0.000 0.309 99 V C -1.359 174.460 176.094 -0.458 0.000 1.077 99 V CA -0.850 61.334 62.300 -0.195 0.000 0.910 99 V CB 1.512 33.313 31.823 -0.037 0.000 1.008 99 V HN 0.416 nan 8.190 nan 0.000 0.424 100 Y N 3.811 124.022 120.300 -0.148 0.000 2.352 100 Y HA 0.712 5.260 4.550 -0.004 0.000 0.339 100 Y C 0.059 175.831 175.900 -0.214 0.000 0.992 100 Y CA -0.779 57.190 58.100 -0.217 0.000 1.100 100 Y CB 1.685 39.985 38.460 -0.267 0.000 1.192 100 Y HN 0.441 nan 8.280 nan 0.000 0.458 101 I N 4.035 124.559 120.570 -0.077 0.000 2.389 101 I HA 0.350 4.518 4.170 -0.003 0.000 0.288 101 I C -0.865 175.166 176.117 -0.143 0.000 0.999 101 I CA -1.016 60.196 61.300 -0.148 0.000 1.129 101 I CB 1.392 39.307 38.000 -0.142 0.000 1.288 101 I HN 0.264 nan 8.210 nan 0.000 0.444 102 V N 6.783 126.575 119.914 -0.203 0.000 2.461 102 V HA 0.350 4.469 4.120 -0.003 0.000 0.275 102 V C 0.078 176.103 176.094 -0.116 0.000 1.047 102 V CA -0.244 61.941 62.300 -0.191 0.000 0.955 102 V CB 0.915 32.590 31.823 -0.247 0.000 0.988 102 V HN 0.762 nan 8.190 nan 0.000 0.471 103 Q N 1.803 121.556 119.800 -0.078 0.000 2.615 103 Q HA 0.394 4.732 4.340 -0.003 0.000 0.298 103 Q C -1.412 174.572 176.000 -0.028 0.000 1.023 103 Q CA -1.185 54.590 55.803 -0.047 0.000 0.768 103 Q CB 1.960 30.670 28.738 -0.046 0.000 1.500 103 Q HN 0.729 nan 8.270 nan 0.000 0.441 104 D N 1.176 121.566 120.400 -0.017 0.000 2.472 104 D HA 0.123 4.761 4.640 -0.003 0.000 0.237 104 D C -0.838 175.452 176.300 -0.016 0.000 1.141 104 D CA 0.103 54.096 54.000 -0.011 0.000 0.875 104 D CB 0.413 41.209 40.800 -0.007 0.000 1.192 104 D HN 0.118 nan 8.370 nan 0.000 0.450 105 L N 3.424 124.640 121.223 -0.011 0.000 2.265 105 L HA 0.357 4.695 4.340 -0.003 0.000 0.288 105 L C -1.182 175.680 176.870 -0.013 0.000 1.058 105 L CA -0.068 54.763 54.840 -0.014 0.000 0.809 105 L CB 0.490 42.546 42.059 -0.004 0.000 1.179 105 L HN 0.291 nan 8.230 nan 0.000 0.429 106 M N 3.672 123.259 119.600 -0.023 0.000 2.465 106 M HA 0.287 4.765 4.480 -0.003 0.000 0.316 106 M C 0.849 177.134 176.300 -0.025 0.000 1.121 106 M CA -0.367 54.919 55.300 -0.023 0.000 0.934 106 M CB 1.632 34.210 32.600 -0.036 0.000 1.692 106 M HN 0.707 nan 8.290 nan 0.000 0.444 107 E N 1.537 121.728 120.200 -0.015 0.000 2.038 107 E HA -0.126 4.222 4.350 -0.003 0.000 0.195 107 E C 0.144 176.731 176.600 -0.023 0.000 1.000 107 E CA 1.436 57.828 56.400 -0.012 0.000 0.803 107 E CB 0.487 30.188 29.700 0.002 0.000 0.750 107 E HN 0.692 nan 8.360 nan 0.000 0.448 108 T N -0.922 113.614 114.554 -0.031 0.000 2.778 108 T HA 0.294 4.642 4.350 -0.003 0.000 0.293 108 T C -1.887 172.779 174.700 -0.057 0.000 1.144 108 T CA -0.485 61.594 62.100 -0.036 0.000 1.010 108 T CB 1.495 70.347 68.868 -0.026 0.000 1.325 108 T HN 0.264 nan 8.240 nan 0.000 0.515 109 D N 0.473 120.845 120.400 -0.047 0.000 2.414 109 D HA 0.407 5.046 4.640 -0.003 0.000 0.241 109 D C 0.924 177.185 176.300 -0.064 0.000 1.008 109 D CA -0.861 53.101 54.000 -0.064 0.000 1.001 109 D CB 0.747 41.526 40.800 -0.034 0.000 1.277 109 D HN 0.333 nan 8.370 nan 0.000 0.538 110 L N 0.570 121.733 121.223 -0.100 0.000 2.141 110 L HA -0.006 4.332 4.340 -0.003 0.000 0.209 110 L C 1.775 178.637 176.870 -0.013 0.000 1.094 110 L CA 1.437 56.208 54.840 -0.115 0.000 0.763 110 L CB -1.038 40.920 42.059 -0.169 0.000 0.908 110 L HN 0.682 nan 8.230 nan 0.000 0.437 111 Y N 0.367 120.626 120.300 -0.070 0.000 2.165 111 Y HA -0.279 4.269 4.550 -0.003 0.000 0.286 111 Y C 2.315 178.214 175.900 -0.002 0.000 1.155 111 Y CA 2.084 60.173 58.100 -0.018 0.000 1.164 111 Y CB -0.056 38.391 38.460 -0.022 0.000 0.978 111 Y HN 0.167 nan 8.280 nan 0.000 0.513 112 K N -0.078 120.328 120.400 0.010 0.000 2.155 112 K HA -0.094 4.224 4.320 -0.003 0.000 0.203 112 K C 2.057 178.603 176.600 -0.091 0.000 1.052 112 K CA 1.177 57.428 56.287 -0.059 0.000 0.948 112 K CB -0.146 32.375 32.500 0.036 0.000 0.728 112 K HN 0.375 nan 8.250 nan 0.000 0.448 113 L N 0.881 122.064 121.223 -0.067 0.000 2.093 113 L HA -0.129 4.209 4.340 -0.003 0.000 0.208 113 L C 2.106 178.945 176.870 -0.051 0.000 1.085 113 L CA 1.066 55.879 54.840 -0.046 0.000 0.755 113 L CB -0.220 41.820 42.059 -0.032 0.000 0.904 113 L HN 0.221 nan 8.230 nan 0.000 0.435 114 L N -0.636 120.540 121.223 -0.079 0.000 2.465 114 L HA -0.156 4.182 4.340 -0.003 0.000 0.224 114 L C 2.309 179.130 176.870 -0.081 0.000 1.145 114 L CA 0.740 55.544 54.840 -0.060 0.000 0.834 114 L CB -0.283 41.746 42.059 -0.049 0.000 0.944 114 L HN 0.240 nan 8.230 nan 0.000 0.451 115 K N -0.464 119.853 120.400 -0.138 0.000 2.167 115 K HA -0.045 4.273 4.320 -0.003 0.000 0.203 115 K C 1.813 178.382 176.600 -0.051 0.000 1.052 115 K CA 1.727 57.942 56.287 -0.120 0.000 0.956 115 K CB 0.103 32.498 32.500 -0.175 0.000 0.735 115 K HN 0.396 nan 8.250 nan 0.000 0.451 116 T N -2.642 111.890 114.554 -0.036 0.000 2.966 116 T HA 0.128 4.477 4.350 -0.003 0.000 0.254 116 T C 0.470 175.176 174.700 0.009 0.000 0.961 116 T CA -0.486 61.608 62.100 -0.010 0.000 0.915 116 T CB 0.446 69.307 68.868 -0.011 0.000 1.186 116 T HN -0.194 nan 8.240 nan 0.000 0.505 117 Q N 1.563 121.369 119.800 0.010 0.000 2.312 117 Q HA 0.362 4.701 4.340 -0.003 0.000 0.263 117 Q C -1.206 174.830 176.000 0.060 0.000 0.995 117 Q CA -0.466 55.352 55.803 0.025 0.000 0.853 117 Q CB 1.626 30.363 28.738 -0.002 0.000 1.300 117 Q HN 0.526 nan 8.270 nan 0.000 0.448 118 H N 3.243 122.300 119.070 -0.022 0.000 2.517 118 H HA 0.279 4.833 4.556 -0.003 0.000 0.317 118 H C -0.956 174.355 175.328 -0.030 0.000 1.080 118 H CA -0.686 55.355 56.048 -0.012 0.000 1.301 118 H CB 0.735 30.494 29.762 -0.005 0.000 1.425 118 H HN 0.290 nan 8.280 nan 0.000 0.471 119 L N 4.479 125.440 121.223 -0.437 0.000 2.305 119 L HA 0.084 4.422 4.340 -0.003 0.000 0.281 119 L C 0.849 177.521 176.870 -0.330 0.000 1.085 119 L CA -0.097 54.559 54.840 -0.308 0.000 0.813 119 L CB 1.306 43.283 42.059 -0.137 0.000 1.157 119 L HN 0.646 nan 8.230 nan 0.000 0.436 120 S N 1.784 117.431 115.700 -0.088 0.000 2.593 120 S HA 0.083 4.551 4.470 -0.003 0.000 0.269 120 S C 1.115 175.731 174.600 0.027 0.000 1.334 120 S CA -0.217 58.005 58.200 0.037 0.000 1.015 120 S CB 0.337 63.645 63.200 0.179 0.000 0.912 120 S HN 0.747 nan 8.310 nan 0.000 0.541 121 N N 0.928 119.652 118.700 0.040 0.000 2.137 121 N HA -0.214 4.524 4.740 -0.003 0.000 0.190 121 N C 0.712 176.250 175.510 0.047 0.000 1.017 121 N CA 1.705 54.797 53.050 0.068 0.000 0.859 121 N CB -0.273 38.272 38.487 0.096 0.000 1.002 121 N HN 0.667 nan 8.380 nan 0.000 0.428 122 D N -0.079 120.318 120.400 -0.004 0.000 2.104 122 D HA -0.147 4.491 4.640 -0.003 0.000 0.194 122 D C 1.660 177.850 176.300 -0.183 0.000 0.994 122 D CA 1.298 55.244 54.000 -0.089 0.000 0.830 122 D CB -0.552 40.153 40.800 -0.157 0.000 0.959 122 D HN 0.499 nan 8.370 nan 0.000 0.452 123 H N 0.249 119.183 119.070 -0.226 0.000 2.326 123 H HA 0.044 4.598 4.556 -0.003 0.000 0.301 123 H C 2.321 177.249 175.328 -0.666 0.000 1.081 123 H CA 0.785 56.490 56.048 -0.573 0.000 1.334 123 H CB -0.115 29.290 29.762 -0.595 0.000 1.385 123 H HN 0.098 nan 8.280 nan 0.000 0.504 124 I N -0.516 119.956 120.570 -0.164 0.000 2.163 124 I HA -0.378 3.790 4.170 -0.003 0.000 0.243 124 I C 2.646 178.793 176.117 0.050 0.000 1.085 124 I CA 1.133 62.423 61.300 -0.016 0.000 1.347 124 I CB -0.360 37.673 38.000 0.055 0.000 1.044 124 I HN 0.436 nan 8.210 nan 0.000 0.408 125 C N 0.127 119.453 119.300 0.043 0.000 2.429 125 C HA -0.250 4.208 4.460 -0.003 0.000 0.277 125 C C 2.898 177.868 174.990 -0.033 0.000 1.262 125 C CA 0.861 59.846 59.018 -0.055 0.000 1.733 125 C CB -0.952 26.677 27.740 -0.186 0.000 2.010 125 C HN 0.575 nan 8.230 nan 0.000 0.483 126 Y N 0.425 120.561 120.300 -0.274 0.000 2.220 126 Y HA 0.037 4.585 4.550 -0.003 0.000 0.291 126 Y C 2.001 177.839 175.900 -0.103 0.000 1.129 126 Y CA 1.443 59.266 58.100 -0.460 0.000 1.161 126 Y CB -0.927 37.282 38.460 -0.419 0.000 0.997 126 Y HN 0.316 nan 8.280 nan 0.000 0.522 127 F N -0.450 119.401 119.950 -0.166 0.000 2.102 127 F HA -0.191 4.334 4.527 -0.003 0.000 0.298 127 F C 2.344 178.039 175.800 -0.175 0.000 1.105 127 F CA 1.022 58.892 58.000 -0.215 0.000 1.239 127 F CB -1.592 37.356 39.000 -0.086 0.000 0.991 127 F HN 0.155 nan 8.300 nan 0.000 0.474 128 L N -0.502 120.789 121.223 0.115 0.000 2.042 128 L HA -0.260 4.079 4.340 -0.003 0.000 0.210 128 L C 2.344 179.225 176.870 0.018 0.000 1.076 128 L CA 1.744 56.619 54.840 0.058 0.000 0.749 128 L CB -1.386 40.742 42.059 0.115 0.000 0.893 128 L HN 0.231 nan 8.230 nan 0.000 0.432 129 Y N 0.239 120.469 120.300 -0.117 0.000 2.128 129 Y HA -0.300 4.248 4.550 -0.003 0.000 0.284 129 Y C 2.574 178.399 175.900 -0.125 0.000 1.154 129 Y CA 2.290 60.319 58.100 -0.118 0.000 1.149 129 Y CB -0.338 37.981 38.460 -0.233 0.000 0.976 129 Y HN 0.385 nan 8.280 nan 0.000 0.505 130 Q N -0.095 119.579 119.800 -0.210 0.000 2.124 130 Q HA -0.162 4.176 4.340 -0.003 0.000 0.202 130 Q C 2.325 178.181 176.000 -0.239 0.000 0.977 130 Q CA 1.971 57.613 55.803 -0.267 0.000 0.850 130 Q CB -0.185 28.385 28.738 -0.281 0.000 0.901 130 Q HN 0.584 nan 8.270 nan 0.000 0.429 131 I N 0.536 120.988 120.570 -0.196 0.000 2.179 131 I HA -0.288 3.881 4.170 -0.003 0.000 0.242 131 I C 2.152 178.147 176.117 -0.202 0.000 1.088 131 I CA 1.130 62.319 61.300 -0.186 0.000 1.357 131 I CB -0.262 37.648 38.000 -0.150 0.000 1.051 131 I HN 0.194 nan 8.210 nan 0.000 0.409 132 L N 0.173 121.277 121.223 -0.199 0.000 2.093 132 L HA -0.157 4.181 4.340 -0.003 0.000 0.208 132 L C 2.772 179.504 176.870 -0.231 0.000 1.085 132 L CA 1.085 55.815 54.840 -0.184 0.000 0.755 132 L CB -0.538 41.446 42.059 -0.126 0.000 0.904 132 L HN 0.214 nan 8.230 nan 0.000 0.435 133 R N 0.334 120.624 120.500 -0.350 0.000 2.081 133 R HA -0.131 4.207 4.340 -0.003 0.000 0.235 133 R C 2.212 178.357 176.300 -0.257 0.000 1.131 133 R CA 1.540 57.458 56.100 -0.304 0.000 0.960 133 R CB -0.374 29.669 30.300 -0.430 0.000 0.856 133 R HN 0.355 nan 8.270 nan 0.000 0.436 134 G N 0.647 109.257 108.800 -0.316 0.000 2.430 134 G HA2 -0.193 3.765 3.960 -0.003 0.000 0.216 134 G HA3 -0.193 3.765 3.960 -0.003 0.000 0.216 134 G C 1.242 175.945 174.900 -0.329 0.000 1.146 134 G CA 0.233 45.033 45.100 -0.500 0.000 0.793 134 G HN 0.276 nan 8.290 nan 0.000 0.537 135 L N 0.990 122.054 121.223 -0.264 0.000 2.083 135 L HA 0.102 4.440 4.340 -0.003 0.000 0.209 135 L C 2.587 179.268 176.870 -0.316 0.000 1.083 135 L CA 2.144 56.797 54.840 -0.312 0.000 0.752 135 L CB -0.526 41.336 42.059 -0.329 0.000 0.899 135 L HN 0.237 nan 8.230 nan 0.000 0.433 136 K N -1.613 118.676 120.400 -0.185 0.000 2.063 136 K HA -0.299 4.020 4.320 -0.003 0.000 0.208 136 K C 2.299 178.869 176.600 -0.051 0.000 1.048 136 K CA 2.106 58.354 56.287 -0.065 0.000 0.928 136 K CB -0.534 31.958 32.500 -0.014 0.000 0.713 136 K HN 0.438 nan 8.250 nan 0.000 0.442 137 Y N 1.391 121.534 120.300 -0.261 0.000 2.145 137 Y HA -0.201 4.347 4.550 -0.003 0.000 0.286 137 Y C 1.880 177.593 175.900 -0.310 0.000 1.145 137 Y CA 1.827 59.752 58.100 -0.292 0.000 1.148 137 Y CB -0.084 38.076 38.460 -0.499 0.000 0.981 137 Y HN 0.027 nan 8.280 nan 0.000 0.507 138 I N -0.613 119.877 120.570 -0.132 0.000 2.163 138 I HA -0.389 3.779 4.170 -0.003 0.000 0.243 138 I C 2.184 178.352 176.117 0.086 0.000 1.085 138 I CA 1.993 63.276 61.300 -0.029 0.000 1.347 138 I CB -0.680 37.420 38.000 0.168 0.000 1.044 138 I HN 0.338 nan 8.210 nan 0.000 0.408 139 H N -0.066 119.008 119.070 0.006 0.000 2.423 139 H HA -0.107 4.447 4.556 -0.003 0.000 0.297 139 H C 2.489 177.808 175.328 -0.014 0.000 1.075 139 H CA 1.130 57.192 56.048 0.023 0.000 1.342 139 H CB 0.124 29.904 29.762 0.029 0.000 1.395 139 H HN 0.383 nan 8.280 nan 0.000 0.530 140 S N 0.475 116.196 115.700 0.036 0.000 2.474 140 S HA -0.017 4.451 4.470 -0.003 0.000 0.235 140 S C 1.988 176.544 174.600 -0.073 0.000 0.997 140 S CA 0.562 58.737 58.200 -0.043 0.000 0.949 140 S CB 0.091 63.221 63.200 -0.117 0.000 0.766 140 S HN 0.391 nan 8.310 nan 0.000 0.517 141 A N 1.206 123.976 122.820 -0.084 0.000 2.307 141 A HA 0.372 4.690 4.320 -0.003 0.000 0.218 141 A C 0.945 178.646 177.584 0.196 0.000 1.228 141 A CA 0.242 52.309 52.037 0.050 0.000 0.857 141 A CB -0.853 18.217 19.000 0.117 0.000 0.897 141 A HN 0.590 nan 8.150 nan 0.000 0.495 142 N N -1.584 117.201 118.700 0.140 0.000 2.776 142 N HA -0.145 4.594 4.740 -0.003 0.000 0.249 142 N C -0.831 174.774 175.510 0.160 0.000 1.111 142 N CA 1.007 54.138 53.050 0.136 0.000 0.711 142 N CB -1.699 36.868 38.487 0.133 0.000 1.065 142 N HN 0.208 nan 8.380 nan 0.000 0.556 143 V N 1.121 121.167 119.914 0.220 0.000 2.555 143 V HA 0.559 4.677 4.120 -0.003 0.000 0.302 143 V C 0.494 176.766 176.094 0.297 0.000 1.038 143 V CA -0.809 61.621 62.300 0.217 0.000 0.887 143 V CB 1.900 33.901 31.823 0.297 0.000 0.991 143 V HN 0.147 nan 8.190 nan 0.000 0.434 144 L N 3.498 124.847 121.223 0.210 0.000 2.307 144 L HA 0.512 4.850 4.340 -0.003 0.000 0.284 144 L C 1.305 178.287 176.870 0.187 0.000 1.023 144 L CA -0.660 54.331 54.840 0.252 0.000 0.810 144 L CB 1.228 43.393 42.059 0.176 0.000 1.231 144 L HN 0.728 nan 8.230 nan 0.000 0.423 145 H N 3.815 122.933 119.070 0.080 0.000 2.363 145 H HA -0.002 4.552 4.556 -0.003 0.000 0.301 145 H C 0.910 176.184 175.328 -0.091 0.000 1.074 145 H CA 1.630 57.602 56.048 -0.126 0.000 1.354 145 H CB 0.509 30.102 29.762 -0.282 0.000 1.397 145 H HN 0.667 nan 8.280 nan 0.000 0.516 146 R N -0.705 119.896 120.500 0.168 0.000 3.922 146 R HA -0.173 4.165 4.340 -0.003 0.000 0.447 146 R C -0.452 175.936 176.300 0.146 0.000 1.035 146 R CA 1.215 57.405 56.100 0.150 0.000 1.289 146 R CB -1.315 29.030 30.300 0.076 0.000 1.906 146 R HN 0.329 nan 8.270 nan 0.000 0.540 147 D N 0.182 120.725 120.400 0.239 0.000 2.914 147 D HA 0.213 4.852 4.640 -0.003 0.000 0.349 147 D C -0.538 175.831 176.300 0.115 0.000 1.540 147 D CA -0.173 53.919 54.000 0.153 0.000 0.778 147 D CB 0.320 41.127 40.800 0.011 0.000 1.213 147 D HN 0.097 nan 8.370 nan 0.000 0.451 148 L N 1.821 123.048 121.223 0.007 0.000 2.462 148 L HA 0.232 4.570 4.340 -0.003 0.000 0.272 148 L C 0.638 177.307 176.870 -0.336 0.000 1.166 148 L CA 0.604 55.272 54.840 -0.286 0.000 0.880 148 L CB 0.276 42.180 42.059 -0.258 0.000 1.142 148 L HN 0.108 nan 8.230 nan 0.000 0.473 149 K N 2.140 122.278 120.400 -0.438 0.000 2.658 149 K HA 0.376 4.694 4.320 -0.003 0.000 0.293 149 K C -2.833 173.534 176.600 -0.388 0.000 1.026 149 K CA -1.448 54.424 56.287 -0.691 0.000 0.871 149 K CB 1.100 33.103 32.500 -0.828 0.000 1.524 149 K HN -0.104 nan 8.250 nan 0.000 0.400 150 P HA -0.245 nan 4.420 nan 0.000 0.216 150 P C 1.225 178.494 177.300 -0.052 0.000 1.153 150 P CA 2.090 65.143 63.100 -0.078 0.000 0.858 150 P CB 0.035 31.799 31.700 0.107 0.000 0.789 151 S N -1.868 113.794 115.700 -0.063 0.000 2.481 151 S HA -0.059 4.409 4.470 -0.003 0.000 0.231 151 S C 1.455 175.978 174.600 -0.128 0.000 0.996 151 S CA 0.861 59.006 58.200 -0.091 0.000 0.942 151 S CB -1.316 61.733 63.200 -0.252 0.000 0.768 151 S HN 0.237 nan 8.310 nan 0.000 0.520 152 N N 0.619 119.222 118.700 -0.161 0.000 2.268 152 N HA 0.320 5.058 4.740 -0.003 0.000 0.204 152 N C -0.956 174.454 175.510 -0.167 0.000 1.124 152 N CA -0.081 52.878 53.050 -0.152 0.000 0.838 152 N CB 0.194 38.586 38.487 -0.159 0.000 0.994 152 N HN 0.370 nan 8.380 nan 0.000 0.489 153 L N 1.893 123.017 121.223 -0.165 0.000 2.319 153 L HA 0.474 4.812 4.340 -0.003 0.000 0.281 153 L C -0.704 176.069 176.870 -0.161 0.000 1.005 153 L CA -0.562 54.170 54.840 -0.179 0.000 0.828 153 L CB 1.630 43.558 42.059 -0.218 0.000 1.227 153 L HN -0.093 nan 8.230 nan 0.000 0.415 154 L N 4.409 125.549 121.223 -0.138 0.000 2.322 154 L HA 0.578 4.916 4.340 -0.003 0.000 0.279 154 L C -0.590 176.193 176.870 -0.146 0.000 1.036 154 L CA -0.697 54.072 54.840 -0.119 0.000 0.807 154 L CB 1.728 43.741 42.059 -0.077 0.000 1.226 154 L HN 0.350 nan 8.230 nan 0.000 0.433 155 L N 2.499 123.640 121.223 -0.137 0.000 2.370 155 L HA 0.500 4.838 4.340 -0.003 0.000 0.266 155 L C -0.372 176.469 176.870 -0.049 0.000 1.002 155 L CA -0.630 54.135 54.840 -0.125 0.000 0.818 155 L CB 1.820 43.762 42.059 -0.195 0.000 1.325 155 L HN 0.679 nan 8.230 nan 0.000 0.418 156 N N -1.112 117.583 118.700 -0.009 0.000 2.563 156 N HA 0.245 4.983 4.740 -0.003 0.000 0.288 156 N C 0.800 176.340 175.510 0.050 0.000 1.246 156 N CA -0.066 52.994 53.050 0.017 0.000 0.946 156 N CB 0.128 38.627 38.487 0.022 0.000 1.213 156 N HN 0.582 nan 8.380 nan 0.000 0.578 157 T N -4.688 109.896 114.554 0.051 0.000 2.977 157 T HA -0.137 4.211 4.350 -0.003 0.000 0.271 157 T C 1.103 175.858 174.700 0.092 0.000 1.105 157 T CA 1.549 63.687 62.100 0.064 0.000 1.116 157 T CB -1.133 67.765 68.868 0.049 0.000 0.878 157 T HN 0.746 nan 8.240 nan 0.000 0.509 158 T N -2.364 112.250 114.554 0.100 0.000 3.186 158 T HA 0.357 4.705 4.350 -0.003 0.000 0.257 158 T C 0.903 175.723 174.700 0.201 0.000 1.029 158 T CA -0.064 62.112 62.100 0.127 0.000 0.916 158 T CB -1.246 67.681 68.868 0.097 0.000 1.041 158 T HN 0.483 nan 8.240 nan 0.000 0.562 159 C N 1.896 121.327 119.300 0.218 0.000 4.456 159 C HA -0.129 4.329 4.460 -0.003 0.000 0.288 159 C C 0.181 175.337 174.990 0.276 0.000 1.374 159 C CA -0.143 59.077 59.018 0.337 0.000 1.956 159 C CB -2.593 25.476 27.740 0.548 0.000 1.255 159 C HN 0.655 nan 8.230 nan 0.000 0.788 160 D N 0.428 120.917 120.400 0.150 0.000 2.390 160 D HA 0.409 5.047 4.640 -0.003 0.000 0.249 160 D C 0.069 176.344 176.300 -0.041 0.000 1.144 160 D CA 0.342 54.379 54.000 0.062 0.000 0.880 160 D CB 0.929 41.763 40.800 0.057 0.000 1.182 160 D HN 0.567 nan 8.370 nan 0.000 0.451 161 L N 2.366 123.521 121.223 -0.114 0.000 2.317 161 L HA 0.384 4.722 4.340 -0.003 0.000 0.281 161 L C -0.566 176.240 176.870 -0.107 0.000 1.024 161 L CA -0.538 54.202 54.840 -0.166 0.000 0.810 161 L CB 0.805 42.717 42.059 -0.245 0.000 1.240 161 L HN 0.150 nan 8.230 nan 0.000 0.427 162 K N 5.929 126.273 120.400 -0.094 0.000 2.482 162 K HA 0.498 4.816 4.320 -0.003 0.000 0.251 162 K C -1.209 175.365 176.600 -0.043 0.000 0.936 162 K CA -0.618 55.642 56.287 -0.043 0.000 0.791 162 K CB 2.515 35.007 32.500 -0.013 0.000 1.213 162 K HN 0.503 nan 8.250 nan 0.000 0.428 163 I N 2.887 123.454 120.570 -0.005 0.000 2.474 163 I HA 0.176 4.344 4.170 -0.003 0.000 0.287 163 I C 0.533 176.755 176.117 0.175 0.000 1.048 163 I CA -0.426 60.874 61.300 -0.001 0.000 1.383 163 I CB 0.474 38.458 38.000 -0.026 0.000 1.412 163 I HN 0.733 nan 8.210 nan 0.000 0.531 164 C N 2.674 122.044 119.300 0.117 0.000 3.108 164 C HA 0.661 5.120 4.460 -0.003 0.000 0.321 164 C C -0.424 174.682 174.990 0.193 0.000 1.357 164 C CA -0.773 58.373 59.018 0.215 0.000 1.562 164 C CB 1.574 29.358 27.740 0.073 0.000 2.003 164 C HN 0.941 nan 8.230 nan 0.000 0.460 165 D N -0.192 120.330 120.400 0.204 0.000 4.161 165 D HA -0.162 4.477 4.640 -0.003 0.000 0.246 165 D C -0.828 175.420 176.300 -0.086 0.000 1.064 165 D CA 0.411 54.449 54.000 0.064 0.000 1.187 165 D CB -1.081 39.697 40.800 -0.036 0.000 0.871 165 D HN 0.607 nan 8.370 nan 0.000 0.413 166 F N 0.892 120.741 119.950 -0.168 0.000 2.916 166 F HA 0.411 4.937 4.527 -0.003 0.000 0.294 166 F C 2.108 177.756 175.800 -0.253 0.000 1.189 166 F CA 0.119 57.939 58.000 -0.300 0.000 1.369 166 F CB 0.651 39.522 39.000 -0.215 0.000 0.961 166 F HN 0.353 nan 8.300 nan 0.000 0.508 167 G N -0.223 108.517 108.800 -0.101 0.000 2.484 167 G HA2 -0.094 3.864 3.960 -0.003 0.000 0.218 167 G HA3 -0.094 3.864 3.960 -0.003 0.000 0.218 167 G C 1.356 176.192 174.900 -0.107 0.000 1.130 167 G CA 0.528 45.585 45.100 -0.072 0.000 0.784 167 G HN 0.210 nan 8.290 nan 0.000 0.543 168 L N 0.395 121.507 121.223 -0.184 0.000 2.693 168 L HA 0.412 4.750 4.340 -0.003 0.000 0.235 168 L C 1.531 178.301 176.870 -0.167 0.000 1.127 168 L CA -0.444 54.294 54.840 -0.169 0.000 0.914 168 L CB -0.924 41.028 42.059 -0.179 0.000 1.193 168 L HN 0.178 nan 8.230 nan 0.000 0.502 169 A N 1.321 124.021 122.820 -0.200 0.000 2.498 169 A HA 0.422 4.740 4.320 -0.003 0.000 0.239 169 A C 0.439 177.958 177.584 -0.108 0.000 1.068 169 A CA 0.199 52.153 52.037 -0.138 0.000 0.766 169 A CB 0.254 19.230 19.000 -0.040 0.000 1.003 169 A HN 0.367 nan 8.150 nan 0.000 0.497 170 R N 0.812 121.268 120.500 -0.074 0.000 2.808 170 R HA 0.523 4.861 4.340 -0.003 0.000 0.272 170 R C -1.408 174.827 176.300 -0.107 0.000 0.995 170 R CA -1.025 55.003 56.100 -0.119 0.000 0.917 170 R CB 1.911 32.142 30.300 -0.116 0.000 1.217 170 R HN 0.457 nan 8.270 nan 0.000 0.471 171 V N 2.062 121.883 119.914 -0.154 0.000 2.555 171 V HA 0.179 4.297 4.120 -0.003 0.000 0.286 171 V C 0.701 176.746 176.094 -0.082 0.000 1.044 171 V CA -0.404 61.849 62.300 -0.080 0.000 1.026 171 V CB 1.081 32.875 31.823 -0.049 0.000 0.981 171 V HN 0.921 nan 8.190 nan 0.000 0.480 172 A N 3.781 126.601 122.820 0.001 0.000 2.565 172 A HA 0.240 4.558 4.320 -0.003 0.000 0.237 172 A C 0.405 177.993 177.584 0.006 0.000 1.053 172 A CA 0.366 52.410 52.037 0.011 0.000 0.755 172 A CB -0.125 18.891 19.000 0.027 0.000 0.980 172 A HN 0.903 nan 8.150 nan 0.000 0.506 173 D N 2.336 122.744 120.400 0.013 0.000 2.978 173 D HA 0.241 4.879 4.640 -0.003 0.000 0.268 173 D C -1.999 174.367 176.300 0.110 0.000 1.252 173 D CA -0.973 53.043 54.000 0.027 0.000 0.771 173 D CB 0.811 41.566 40.800 -0.075 0.000 1.361 173 D HN 0.225 nan 8.370 nan 0.000 0.558 174 P HA -0.044 nan 4.420 nan 0.000 0.225 174 P C 0.608 177.969 177.300 0.101 0.000 1.148 174 P CA 0.636 63.789 63.100 0.088 0.000 0.779 174 P CB 0.615 32.348 31.700 0.054 0.000 0.780 175 D N -1.058 119.387 120.400 0.076 0.000 2.317 175 D HA -0.079 4.559 4.640 -0.003 0.000 0.211 175 D C 0.541 177.128 176.300 0.478 0.000 0.966 175 D CA 1.074 55.178 54.000 0.173 0.000 0.876 175 D CB -0.261 40.577 40.800 0.063 0.000 0.927 175 D HN 0.367 nan 8.370 nan 0.000 0.519 176 H N -0.550 118.657 119.070 0.229 0.000 2.481 176 H HA 0.185 4.739 4.556 -0.003 0.000 0.273 176 H C 0.497 175.972 175.328 0.246 0.000 1.145 176 H CA -0.571 55.637 56.048 0.266 0.000 0.964 176 H CB 0.271 30.236 29.762 0.339 0.000 1.722 176 H HN 0.041 nan 8.280 nan 0.000 0.573 177 D N -0.411 120.112 120.400 0.205 0.000 2.277 177 D HA -0.058 4.580 4.640 -0.003 0.000 0.209 177 D C 0.151 176.362 176.300 -0.148 0.000 0.970 177 D CA 0.312 54.283 54.000 -0.048 0.000 0.874 177 D CB 0.336 41.068 40.800 -0.113 0.000 0.982 177 D HN 0.394 nan 8.370 nan 0.000 0.504 178 H N -0.240 118.853 119.070 0.040 0.000 2.803 178 H HA 0.349 4.903 4.556 -0.003 0.000 0.330 178 H C 0.130 175.456 175.328 -0.003 0.000 1.057 178 H CA 0.479 56.536 56.048 0.015 0.000 1.458 178 H CB 1.187 30.975 29.762 0.044 0.000 1.470 178 H HN -0.096 nan 8.280 nan 0.000 0.560 179 T N 1.514 116.131 114.554 0.104 0.000 2.696 179 T HA 0.542 4.890 4.350 -0.003 0.000 0.291 179 T C 0.451 175.196 174.700 0.074 0.000 1.095 179 T CA -0.235 61.899 62.100 0.057 0.000 1.026 179 T CB 0.805 69.669 68.868 -0.007 0.000 1.390 179 T HN 0.692 nan 8.240 nan 0.000 0.513 180 G N 0.320 109.156 108.800 0.059 0.000 2.588 180 G HA2 0.475 4.433 3.960 -0.003 0.000 0.278 180 G HA3 0.475 4.433 3.960 -0.003 0.000 0.278 180 G C -0.879 174.102 174.900 0.136 0.000 1.307 180 G CA -0.474 44.680 45.100 0.090 0.000 1.016 180 G HN 0.537 nan 8.290 nan 0.000 0.503 181 F N -0.004 119.943 119.950 -0.005 0.000 2.412 181 F HA 0.419 4.945 4.527 -0.003 0.000 0.348 181 F C 1.055 176.841 175.800 -0.022 0.000 1.102 181 F CA -1.098 56.896 58.000 -0.010 0.000 1.196 181 F CB 0.208 39.204 39.000 -0.007 0.000 1.144 181 F HN 0.373 nan 8.300 nan 0.000 0.541 182 L N 3.963 124.829 121.223 -0.595 0.000 3.634 182 L HA -0.255 4.083 4.340 -0.003 0.000 0.423 182 L C -0.045 176.630 176.870 -0.324 0.000 1.253 182 L CA 0.338 54.859 54.840 -0.533 0.000 0.885 182 L CB -2.452 39.064 42.059 -0.905 0.000 1.789 182 L HN 0.701 nan 8.230 nan 0.000 0.904 183 T N 0.738 115.221 114.554 -0.118 0.000 2.851 183 T HA 0.204 4.553 4.350 -0.003 0.000 0.298 183 T C 0.652 175.334 174.700 -0.030 0.000 0.977 183 T CA -0.639 61.413 62.100 -0.079 0.000 1.126 183 T CB 0.959 69.815 68.868 -0.020 0.000 0.916 183 T HN 0.103 nan 8.240 nan 0.000 0.529 184 E N 1.988 122.141 120.200 -0.077 0.000 2.481 184 E HA 0.066 4.414 4.350 -0.003 0.000 0.263 184 E C -0.757 175.957 176.600 0.190 0.000 0.992 184 E CA 0.496 56.881 56.400 -0.025 0.000 0.938 184 E CB 0.346 30.011 29.700 -0.059 0.000 0.933 184 E HN 0.580 nan 8.360 nan 0.000 0.453 185 Y N 0.275 120.625 120.300 0.083 0.000 2.638 185 Y HA 0.238 4.786 4.550 -0.003 0.000 0.339 185 Y C 0.667 176.603 175.900 0.061 0.000 1.084 185 Y CA -0.646 57.499 58.100 0.075 0.000 1.068 185 Y CB 1.243 39.763 38.460 0.100 0.000 1.294 185 Y HN 0.141 nan 8.280 nan 0.000 0.480 186 V N -0.992 118.617 119.914 -0.509 0.000 3.359 186 V HA 0.605 4.723 4.120 -0.003 0.000 0.245 186 V C 0.817 176.767 176.094 -0.239 0.000 1.247 186 V CA 0.431 62.545 62.300 -0.310 0.000 1.145 186 V CB -0.554 31.081 31.823 -0.313 0.000 0.906 186 V HN 0.756 nan 8.190 nan 0.000 0.464 187 A N 1.552 124.146 122.820 -0.377 0.000 2.409 187 A HA 0.445 4.764 4.320 -0.003 0.000 0.246 187 A C 0.684 178.334 177.584 0.110 0.000 1.099 187 A CA 0.746 52.762 52.037 -0.034 0.000 0.789 187 A CB -0.482 18.633 19.000 0.190 0.000 1.053 187 A HN 0.521 nan 8.150 nan 0.000 0.503 188 T N 1.120 115.750 114.554 0.126 0.000 2.888 188 T HA 0.136 4.484 4.350 -0.003 0.000 0.301 188 T C 1.571 176.385 174.700 0.190 0.000 1.001 188 T CA 0.010 62.184 62.100 0.123 0.000 1.147 188 T CB 0.646 69.612 68.868 0.162 0.000 0.931 188 T HN 0.690 nan 8.240 nan 0.000 0.541 189 R N 2.002 122.534 120.500 0.053 0.000 2.080 189 R HA -0.109 4.229 4.340 -0.003 0.000 0.236 189 R C 1.548 177.957 176.300 0.180 0.000 1.137 189 R CA 1.650 57.793 56.100 0.072 0.000 0.943 189 R CB -0.093 30.215 30.300 0.013 0.000 0.846 189 R HN 0.686 nan 8.270 nan 0.000 0.431 190 W N -0.222 121.027 121.300 -0.085 0.000 2.387 190 W HA -0.136 4.523 4.660 -0.003 0.000 0.272 190 W C 0.922 177.210 176.519 -0.384 0.000 1.224 190 W CA 0.643 57.791 57.345 -0.329 0.000 1.210 190 W CB -0.558 28.529 29.460 -0.622 0.000 1.125 190 W HN 0.262 nan 8.180 nan 0.000 0.572 191 Y N -1.146 119.398 120.300 0.407 0.000 2.584 191 Y HA 0.309 4.857 4.550 -0.003 0.000 0.254 191 Y C 1.105 177.244 175.900 0.399 0.000 1.177 191 Y CA -0.726 57.614 58.100 0.399 0.000 1.216 191 Y CB -0.317 38.302 38.460 0.266 0.000 1.172 191 Y HN -0.393 nan 8.280 nan 0.000 0.529 192 R N 1.808 122.504 120.500 0.326 0.000 2.347 192 R HA 0.509 4.848 4.340 -0.003 0.000 0.304 192 R C 0.220 176.376 176.300 -0.241 0.000 1.072 192 R CA -0.262 55.884 56.100 0.077 0.000 0.980 192 R CB 0.657 30.940 30.300 -0.028 0.000 0.986 192 R HN 0.258 nan 8.270 nan 0.000 0.448 193 A N 5.936 128.443 122.820 -0.521 0.000 2.445 193 A HA 0.188 4.506 4.320 -0.003 0.000 0.242 193 A C -1.608 175.400 177.584 -0.960 0.000 1.075 193 A CA -1.252 50.042 52.037 -1.238 0.000 0.777 193 A CB 0.173 18.720 19.000 -0.754 0.000 1.013 193 A HN 0.551 nan 8.150 nan 0.000 0.493 194 P HA -0.238 nan 4.420 nan 0.000 0.215 194 P C 1.315 178.289 177.300 -0.544 0.000 1.157 194 P CA 1.784 64.445 63.100 -0.731 0.000 0.874 194 P CB 0.041 31.248 31.700 -0.822 0.000 0.790 195 E N -0.293 119.542 120.200 -0.609 0.000 2.265 195 E HA -0.154 4.194 4.350 -0.003 0.000 0.196 195 E C 1.771 178.173 176.600 -0.330 0.000 0.996 195 E CA 1.064 57.212 56.400 -0.420 0.000 0.832 195 E CB -0.980 28.469 29.700 -0.419 0.000 0.756 195 E HN 0.192 nan 8.360 nan 0.000 0.491 196 I N 0.901 121.217 120.570 -0.424 0.000 2.226 196 I HA -0.201 3.968 4.170 -0.003 0.000 0.245 196 I C 2.121 178.073 176.117 -0.275 0.000 1.100 196 I CA 1.239 62.266 61.300 -0.455 0.000 1.374 196 I CB -0.745 36.849 38.000 -0.677 0.000 1.057 196 I HN 0.143 nan 8.210 nan 0.000 0.413 197 M N -0.649 118.803 119.600 -0.247 0.000 2.595 197 M HA 0.029 4.507 4.480 -0.003 0.000 0.248 197 M C 1.885 178.232 176.300 0.078 0.000 1.119 197 M CA 1.014 56.250 55.300 -0.107 0.000 1.079 197 M CB -0.212 32.249 32.600 -0.233 0.000 1.472 197 M HN 0.087 nan 8.290 nan 0.000 0.501 198 L N -0.391 120.875 121.223 0.072 0.000 2.488 198 L HA 0.174 4.512 4.340 -0.003 0.000 0.186 198 L C 1.035 178.019 176.870 0.189 0.000 1.124 198 L CA 0.505 55.484 54.840 0.232 0.000 0.838 198 L CB -0.029 42.090 42.059 0.100 0.000 1.107 198 L HN 0.402 nan 8.230 nan 0.000 0.494 199 N N -2.229 116.503 118.700 0.053 0.000 2.127 199 N HA 0.008 4.746 4.740 -0.003 0.000 0.229 199 N C -0.478 175.028 175.510 -0.006 0.000 1.374 199 N CA -0.109 52.983 53.050 0.071 0.000 0.763 199 N CB 0.265 38.832 38.487 0.132 0.000 1.269 199 N HN -0.012 nan 8.380 nan 0.000 0.516 200 S N 0.047 115.679 115.700 -0.114 0.000 2.500 200 S HA 0.442 4.910 4.470 -0.003 0.000 0.301 200 S C 0.450 174.897 174.600 -0.255 0.000 1.092 200 S CA -0.553 57.523 58.200 -0.207 0.000 1.030 200 S CB 1.444 64.488 63.200 -0.260 0.000 1.031 200 S HN 0.179 nan 8.310 nan 0.000 0.483 201 K N 2.538 122.742 120.400 -0.327 0.000 2.418 201 K HA 0.162 4.480 4.320 -0.003 0.000 0.195 201 K C 1.020 177.396 176.600 -0.375 0.000 1.035 201 K CA 0.601 56.620 56.287 -0.448 0.000 1.003 201 K CB -0.011 31.950 32.500 -0.899 0.000 0.793 201 K HN 1.049 nan 8.250 nan 0.000 0.494 202 G N 1.317 109.951 108.800 -0.277 0.000 2.204 202 G HA2 -0.217 3.741 3.960 -0.003 0.000 0.244 202 G HA3 -0.217 3.741 3.960 -0.003 0.000 0.244 202 G C -0.075 174.949 174.900 0.205 0.000 1.062 202 G CA -0.307 44.769 45.100 -0.039 0.000 0.798 202 G HN 0.237 nan 8.290 nan 0.000 0.496 203 Y N 0.875 121.190 120.300 0.024 0.000 2.524 203 Y HA 0.344 4.893 4.550 -0.003 0.000 0.266 203 Y C 1.690 177.592 175.900 0.004 0.000 1.180 203 Y CA -0.079 58.038 58.100 0.028 0.000 1.244 203 Y CB -0.069 38.415 38.460 0.039 0.000 1.125 203 Y HN 0.549 nan 8.280 nan 0.000 0.524 204 T N -4.165 110.464 114.554 0.125 0.000 2.912 204 T HA 0.350 4.698 4.350 -0.003 0.000 0.288 204 T C 0.895 175.592 174.700 -0.004 0.000 1.030 204 T CA -0.894 61.232 62.100 0.042 0.000 1.020 204 T CB 2.272 71.150 68.868 0.016 0.000 1.056 204 T HN 0.009 nan 8.240 nan 0.000 0.480 205 K N 0.894 121.228 120.400 -0.110 0.000 2.281 205 K HA -0.099 4.219 4.320 -0.003 0.000 0.203 205 K C 2.384 178.932 176.600 -0.085 0.000 1.046 205 K CA 1.429 57.529 56.287 -0.311 0.000 0.938 205 K CB -0.230 31.852 32.500 -0.696 0.000 0.737 205 K HN 0.770 nan 8.250 nan 0.000 0.458 206 S N 0.892 116.585 115.700 -0.012 0.000 2.469 206 S HA -0.088 4.380 4.470 -0.003 0.000 0.238 206 S C 1.855 176.518 174.600 0.104 0.000 0.998 206 S CA 0.577 58.810 58.200 0.055 0.000 0.957 206 S CB -0.288 62.927 63.200 0.024 0.000 0.764 206 S HN 0.084 nan 8.310 nan 0.000 0.514 207 I N 3.136 123.756 120.570 0.083 0.000 2.208 207 I HA -0.147 4.022 4.170 -0.003 0.000 0.245 207 I C 1.998 178.244 176.117 0.215 0.000 1.097 207 I CA 1.389 62.758 61.300 0.115 0.000 1.363 207 I CB -1.351 36.711 38.000 0.104 0.000 1.051 207 I HN 0.277 nan 8.210 nan 0.000 0.413 208 D N 0.630 121.171 120.400 0.235 0.000 2.144 208 D HA -0.106 4.532 4.640 -0.003 0.000 0.200 208 D C 2.312 178.732 176.300 0.200 0.000 0.978 208 D CA 0.825 54.966 54.000 0.236 0.000 0.833 208 D CB 0.027 41.016 40.800 0.315 0.000 0.961 208 D HN 0.175 nan 8.370 nan 0.000 0.470 209 I N 0.560 121.262 120.570 0.221 0.000 2.286 209 I HA -0.225 3.943 4.170 -0.003 0.000 0.248 209 I C 2.358 178.567 176.117 0.153 0.000 1.115 209 I CA 0.739 62.133 61.300 0.157 0.000 1.392 209 I CB -0.983 37.108 38.000 0.151 0.000 1.065 209 I HN 0.283 nan 8.210 nan 0.000 0.418 210 W N 2.139 123.476 121.300 0.062 0.000 2.333 210 W HA -0.235 4.423 4.660 -0.003 0.000 0.316 210 W C 2.588 179.179 176.519 0.119 0.000 1.215 210 W CA 1.939 59.331 57.345 0.079 0.000 1.278 210 W CB -0.375 29.120 29.460 0.060 0.000 1.154 210 W HN 0.097 nan 8.180 nan 0.000 0.486 211 S N 0.879 116.793 115.700 0.356 0.000 2.370 211 S HA -0.211 4.258 4.470 -0.003 0.000 0.226 211 S C 1.818 176.480 174.600 0.104 0.000 1.033 211 S CA 1.855 60.236 58.200 0.301 0.000 1.011 211 S CB -0.861 62.489 63.200 0.251 0.000 0.852 211 S HN 0.146 nan 8.310 nan 0.000 0.457 212 V N 1.663 121.590 119.914 0.022 0.000 2.490 212 V HA -0.141 3.977 4.120 -0.003 0.000 0.250 212 V C 2.560 178.590 176.094 -0.106 0.000 1.061 212 V CA 1.817 64.085 62.300 -0.053 0.000 1.064 212 V CB -1.485 30.303 31.823 -0.060 0.000 0.670 212 V HN 0.596 nan 8.190 nan 0.000 0.461 213 G N -1.136 107.562 108.800 -0.170 0.000 2.402 213 G HA2 -0.238 3.720 3.960 -0.003 0.000 0.216 213 G HA3 -0.238 3.720 3.960 -0.003 0.000 0.216 213 G C 1.724 176.439 174.900 -0.309 0.000 1.162 213 G CA 1.211 46.129 45.100 -0.303 0.000 0.777 213 G HN 0.537 nan 8.290 nan 0.000 0.539 214 C N 0.516 119.671 119.300 -0.243 0.000 2.413 214 C HA 0.021 4.479 4.460 -0.003 0.000 0.277 214 C C 2.816 177.815 174.990 0.015 0.000 1.265 214 C CA 0.408 59.361 59.018 -0.107 0.000 1.752 214 C CB -0.968 26.852 27.740 0.133 0.000 1.998 214 C HN 0.466 nan 8.230 nan 0.000 0.489 215 I N 0.157 120.765 120.570 0.063 0.000 2.315 215 I HA -0.187 3.981 4.170 -0.003 0.000 0.248 215 I C 2.556 178.641 176.117 -0.053 0.000 1.117 215 I CA 1.179 62.504 61.300 0.041 0.000 1.404 215 I CB -0.471 37.514 38.000 -0.025 0.000 1.071 215 I HN 0.374 nan 8.210 nan 0.000 0.419 216 L N 0.814 121.956 121.223 -0.136 0.000 2.017 216 L HA -0.214 4.124 4.340 -0.003 0.000 0.208 216 L C 2.817 179.507 176.870 -0.299 0.000 1.073 216 L CA 1.759 56.477 54.840 -0.203 0.000 0.745 216 L CB -0.355 41.538 42.059 -0.276 0.000 0.894 216 L HN 0.241 nan 8.230 nan 0.000 0.432 217 A N -0.387 122.213 122.820 -0.367 0.000 1.908 217 A HA -0.314 4.005 4.320 -0.003 0.000 0.218 217 A C 2.140 179.599 177.584 -0.208 0.000 1.181 217 A CA 2.071 53.833 52.037 -0.458 0.000 0.627 217 A CB -0.640 18.181 19.000 -0.299 0.000 0.818 217 A HN 0.602 nan 8.150 nan 0.000 0.445 218 E N -0.823 119.321 120.200 -0.092 0.000 2.150 218 E HA -0.127 4.222 4.350 -0.003 0.000 0.193 218 E C 1.997 178.594 176.600 -0.004 0.000 0.985 218 E CA 1.059 57.458 56.400 -0.001 0.000 0.814 218 E CB -0.170 29.576 29.700 0.077 0.000 0.752 218 E HN 0.651 nan 8.360 nan 0.000 0.466 219 M N 0.035 119.611 119.600 -0.040 0.000 2.296 219 M HA -0.098 4.381 4.480 -0.003 0.000 0.265 219 M C 1.908 178.168 176.300 -0.067 0.000 1.064 219 M CA 0.907 56.192 55.300 -0.025 0.000 1.109 219 M CB 0.071 32.673 32.600 0.004 0.000 1.396 219 M HN 0.219 nan 8.290 nan 0.000 0.430 220 L N -1.712 119.434 121.223 -0.128 0.000 2.313 220 L HA -0.057 4.281 4.340 -0.003 0.000 0.214 220 L C 2.278 179.195 176.870 0.078 0.000 1.119 220 L CA 0.679 55.452 54.840 -0.113 0.000 0.809 220 L CB -0.199 41.629 42.059 -0.386 0.000 0.933 220 L HN 0.200 nan 8.230 nan 0.000 0.449 221 S N -1.380 114.390 115.700 0.116 0.000 2.649 221 S HA 0.096 4.564 4.470 -0.003 0.000 0.246 221 S C 0.691 175.358 174.600 0.112 0.000 1.057 221 S CA 0.088 58.402 58.200 0.190 0.000 1.051 221 S CB 0.010 63.389 63.200 0.299 0.000 1.018 221 S HN 0.476 nan 8.310 nan 0.000 0.569 222 N N 0.988 119.732 118.700 0.074 0.000 2.857 222 N HA -0.183 4.555 4.740 -0.003 0.000 0.242 222 N C -0.211 175.316 175.510 0.029 0.000 0.983 222 N CA 1.623 54.703 53.050 0.049 0.000 0.934 222 N CB -0.808 37.721 38.487 0.070 0.000 1.115 222 N HN 0.651 nan 8.380 nan 0.000 0.593 223 R N -1.431 119.083 120.500 0.024 0.000 2.725 223 R HA 0.630 4.968 4.340 -0.003 0.000 0.277 223 R C -3.388 172.870 176.300 -0.069 0.000 0.987 223 R CA -1.925 54.160 56.100 -0.025 0.000 0.901 223 R CB 1.236 31.509 30.300 -0.046 0.000 1.207 223 R HN -0.253 nan 8.270 nan 0.000 0.463 224 P HA -0.027 nan 4.420 nan 0.000 0.264 224 P C 0.459 177.557 177.300 -0.337 0.000 1.183 224 P CA -0.153 62.764 63.100 -0.305 0.000 0.763 224 P CB 0.443 31.703 31.700 -0.733 0.000 0.807 225 I N 2.938 123.283 120.570 -0.377 0.000 2.406 225 I HA 0.051 4.219 4.170 -0.003 0.000 0.249 225 I C 0.219 175.956 176.117 -0.633 0.000 1.122 225 I CA 1.207 62.193 61.300 -0.523 0.000 1.431 225 I CB -0.071 37.485 38.000 -0.740 0.000 1.087 225 I HN 0.101 nan 8.210 nan 0.000 0.424 226 F N 2.958 122.803 119.950 -0.175 0.000 2.550 226 F HA 0.453 4.978 4.527 -0.003 0.000 0.348 226 F C -2.242 173.182 175.800 -0.628 0.000 1.219 226 F CA -2.958 54.912 58.000 -0.218 0.000 1.203 226 F CB 0.253 39.267 39.000 0.023 0.000 1.436 226 F HN 0.003 nan 8.300 nan 0.000 0.541 227 P HA 0.173 nan 4.420 nan 0.000 0.219 227 P C 0.605 177.384 177.300 -0.868 0.000 1.832 227 P CA 0.146 62.424 63.100 -1.370 0.000 1.014 227 P CB 0.442 31.453 31.700 -1.147 0.000 1.939 228 G N 1.675 110.134 108.800 -0.569 0.000 2.554 228 G HA2 0.023 3.982 3.960 -0.003 0.000 0.238 228 G HA3 0.023 3.982 3.960 -0.003 0.000 0.238 228 G C 0.650 175.629 174.900 0.132 0.000 1.259 228 G CA -0.414 44.541 45.100 -0.241 0.000 0.843 228 G HN 0.235 nan 8.290 nan 0.000 0.582 229 K N 0.123 120.568 120.400 0.074 0.000 2.354 229 K HA 0.136 4.454 4.320 -0.003 0.000 0.194 229 K C 0.589 177.339 176.600 0.250 0.000 1.038 229 K CA 0.296 56.707 56.287 0.208 0.000 1.052 229 K CB 0.232 32.884 32.500 0.253 0.000 0.861 229 K HN 0.828 nan 8.250 nan 0.000 0.535 230 H N -3.731 115.433 119.070 0.157 0.000 2.905 230 H HA 0.018 4.572 4.556 -0.003 0.000 0.280 230 H C 0.117 175.533 175.328 0.147 0.000 1.445 230 H CA -0.783 55.350 56.048 0.140 0.000 1.165 230 H CB 0.112 29.949 29.762 0.125 0.000 1.857 230 H HN -0.154 nan 8.280 nan 0.000 0.567 231 Y N 0.715 121.129 120.300 0.191 0.000 2.070 231 Y HA -0.216 4.332 4.550 -0.003 0.000 0.280 231 Y C 2.427 178.339 175.900 0.020 0.000 1.148 231 Y CA 2.545 60.688 58.100 0.072 0.000 1.125 231 Y CB -0.162 38.322 38.460 0.039 0.000 0.975 231 Y HN 0.410 nan 8.280 nan 0.000 0.492 232 L N 0.490 121.878 121.223 0.274 0.000 2.240 232 L HA -0.048 4.290 4.340 -0.003 0.000 0.211 232 L C 1.699 178.580 176.870 0.019 0.000 1.106 232 L CA 2.052 56.966 54.840 0.124 0.000 0.793 232 L CB -0.930 41.237 42.059 0.181 0.000 0.927 232 L HN 0.321 nan 8.230 nan 0.000 0.446 233 D N -1.109 119.204 120.400 -0.146 0.000 2.218 233 D HA -0.253 4.385 4.640 -0.003 0.000 0.204 233 D C 2.079 178.405 176.300 0.043 0.000 0.976 233 D CA 0.869 54.758 54.000 -0.185 0.000 0.853 233 D CB 0.143 40.526 40.800 -0.696 0.000 0.939 233 D HN 0.399 nan 8.370 nan 0.000 0.481 234 Q N 0.028 119.803 119.800 -0.043 0.000 2.084 234 Q HA -0.062 4.277 4.340 -0.003 0.000 0.202 234 Q C 2.171 178.169 176.000 -0.004 0.000 0.978 234 Q CA 1.157 56.954 55.803 -0.010 0.000 0.844 234 Q CB -0.518 28.156 28.738 -0.108 0.000 0.898 234 Q HN 0.410 nan 8.270 nan 0.000 0.426 235 L N 0.038 121.234 121.223 -0.045 0.000 2.083 235 L HA -0.202 4.136 4.340 -0.003 0.000 0.209 235 L C 1.748 178.645 176.870 0.046 0.000 1.083 235 L CA 1.558 56.392 54.840 -0.010 0.000 0.752 235 L CB -0.389 41.701 42.059 0.051 0.000 0.899 235 L HN 0.440 nan 8.230 nan 0.000 0.433 236 N N -1.306 117.439 118.700 0.074 0.000 2.043 236 N HA -0.252 4.486 4.740 -0.003 0.000 0.193 236 N C 1.695 177.189 175.510 -0.028 0.000 1.037 236 N CA 1.482 54.549 53.050 0.028 0.000 0.851 236 N CB -0.270 38.212 38.487 -0.008 0.000 1.027 236 N HN 0.369 nan 8.380 nan 0.000 0.422 237 H N 0.690 119.752 119.070 -0.013 0.000 2.319 237 H HA -0.031 4.523 4.556 -0.003 0.000 0.299 237 H C 2.082 177.383 175.328 -0.045 0.000 1.092 237 H CA 1.320 57.392 56.048 0.038 0.000 1.302 237 H CB -0.164 29.671 29.762 0.121 0.000 1.373 237 H HN 0.188 nan 8.280 nan 0.000 0.497 238 I N 0.050 120.503 120.570 -0.196 0.000 2.179 238 I HA -0.263 3.905 4.170 -0.003 0.000 0.242 238 I C 1.894 177.926 176.117 -0.142 0.000 1.088 238 I CA 1.208 62.162 61.300 -0.576 0.000 1.357 238 I CB -0.253 37.478 38.000 -0.449 0.000 1.051 238 I HN 0.213 nan 8.210 nan 0.000 0.409 239 L N 0.266 121.459 121.223 -0.050 0.000 2.217 239 L HA -0.057 4.281 4.340 -0.003 0.000 0.211 239 L C 2.600 179.433 176.870 -0.060 0.000 1.107 239 L CA 1.057 55.877 54.840 -0.034 0.000 0.783 239 L CB -0.951 41.091 42.059 -0.027 0.000 0.919 239 L HN 0.311 nan 8.230 nan 0.000 0.442 240 G N 0.125 108.897 108.800 -0.047 0.000 2.448 240 G HA2 -0.172 3.787 3.960 -0.003 0.000 0.219 240 G HA3 -0.172 3.787 3.960 -0.003 0.000 0.219 240 G C 1.474 176.345 174.900 -0.048 0.000 1.127 240 G CA 0.428 45.492 45.100 -0.060 0.000 0.766 240 G HN 0.177 nan 8.290 nan 0.000 0.552 241 I N 0.014 120.593 120.570 0.015 0.000 2.810 241 I HA 0.194 4.362 4.170 -0.003 0.000 0.262 241 I C 2.554 178.602 176.117 -0.114 0.000 1.131 241 I CA 0.433 61.723 61.300 -0.018 0.000 1.453 241 I CB -0.822 37.296 38.000 0.197 0.000 1.161 241 I HN 0.121 nan 8.210 nan 0.000 0.444 242 L N 0.516 121.729 121.223 -0.016 0.000 2.313 242 L HA 0.183 4.521 4.340 -0.003 0.000 0.214 242 L C 1.224 178.044 176.870 -0.083 0.000 1.119 242 L CA 0.660 55.495 54.840 -0.009 0.000 0.809 242 L CB -0.778 41.375 42.059 0.156 0.000 0.933 242 L HN 0.436 nan 8.230 nan 0.000 0.449 243 G N -0.270 108.458 108.800 -0.119 0.000 2.760 243 G HA2 -0.228 3.730 3.960 -0.003 0.000 0.246 243 G HA3 -0.228 3.730 3.960 -0.003 0.000 0.246 243 G C -0.257 174.514 174.900 -0.215 0.000 1.359 243 G CA -0.483 44.504 45.100 -0.188 0.000 0.861 243 G HN 0.116 nan 8.290 nan 0.000 0.541 244 S N 2.575 118.113 115.700 -0.271 0.000 2.552 244 S HA 0.402 4.870 4.470 -0.003 0.000 0.289 244 S C -1.382 173.067 174.600 -0.251 0.000 1.304 244 S CA 0.181 58.239 58.200 -0.237 0.000 1.063 244 S CB 0.806 63.914 63.200 -0.154 0.000 0.848 244 S HN 0.758 nan 8.310 nan 0.000 0.499 245 P HA 0.124 nan 4.420 nan 0.000 0.271 245 P C 0.026 177.196 177.300 -0.218 0.000 1.216 245 P CA -0.413 62.395 63.100 -0.486 0.000 0.771 245 P CB 0.484 31.622 31.700 -0.936 0.000 0.864 246 S N 1.717 117.341 115.700 -0.127 0.000 2.580 246 S HA -0.055 4.413 4.470 -0.003 0.000 0.266 246 S C 1.434 176.014 174.600 -0.033 0.000 1.354 246 S CA -0.156 58.017 58.200 -0.044 0.000 1.008 246 S CB 0.485 63.684 63.200 -0.002 0.000 0.898 246 S HN 0.630 nan 8.310 nan 0.000 0.555 247 Q N 0.419 120.211 119.800 -0.014 0.000 2.061 247 Q HA -0.237 4.102 4.340 -0.003 0.000 0.204 247 Q C 2.133 178.142 176.000 0.015 0.000 0.984 247 Q CA 1.978 57.778 55.803 -0.006 0.000 0.846 247 Q CB -0.333 28.403 28.738 -0.004 0.000 0.902 247 Q HN 0.945 nan 8.270 nan 0.000 0.421 248 E N -0.269 119.948 120.200 0.027 0.000 2.118 248 E HA -0.232 4.116 4.350 -0.003 0.000 0.195 248 E C 1.211 177.857 176.600 0.076 0.000 0.992 248 E CA 1.501 57.931 56.400 0.050 0.000 0.804 248 E CB 0.052 29.785 29.700 0.055 0.000 0.741 248 E HN 0.427 nan 8.360 nan 0.000 0.458 249 D N 0.343 120.790 120.400 0.078 0.000 2.149 249 D HA -0.091 4.547 4.640 -0.003 0.000 0.201 249 D C 2.079 178.458 176.300 0.132 0.000 0.972 249 D CA 0.565 54.645 54.000 0.133 0.000 0.835 249 D CB -0.128 40.757 40.800 0.140 0.000 0.966 249 D HN 0.255 nan 8.370 nan 0.000 0.476 250 L N 0.569 121.828 121.223 0.060 0.000 2.141 250 L HA -0.125 4.213 4.340 -0.003 0.000 0.209 250 L C 1.760 178.666 176.870 0.060 0.000 1.094 250 L CA 0.924 55.794 54.840 0.051 0.000 0.763 250 L CB -0.368 41.690 42.059 -0.002 0.000 0.908 250 L HN 0.054 nan 8.230 nan 0.000 0.437 251 N N -1.094 117.640 118.700 0.057 0.000 2.309 251 N HA -0.153 4.586 4.740 -0.003 0.000 0.182 251 N C 1.744 177.300 175.510 0.077 0.000 1.018 251 N CA 0.989 54.071 53.050 0.053 0.000 0.876 251 N CB -0.123 38.392 38.487 0.046 0.000 0.972 251 N HN 0.335 nan 8.380 nan 0.000 0.434 252 C N 0.728 120.096 119.300 0.114 0.000 2.456 252 C HA 0.114 4.573 4.460 -0.003 0.000 0.279 252 C C 1.036 176.114 174.990 0.147 0.000 1.427 252 C CA -0.182 58.931 59.018 0.158 0.000 1.778 252 C CB -0.861 27.010 27.740 0.218 0.000 1.842 252 C HN 0.325 nan 8.230 nan 0.000 0.531 253 I N 1.321 121.961 120.570 0.117 0.000 2.287 253 I HA 0.123 4.291 4.170 -0.003 0.000 0.290 253 I C 0.964 177.112 176.117 0.051 0.000 1.069 253 I CA 0.011 61.368 61.300 0.096 0.000 1.237 253 I CB 0.785 38.847 38.000 0.102 0.000 1.418 253 I HN 0.097 nan 8.210 nan 0.000 0.481 254 I N 5.573 126.160 120.570 0.028 0.000 3.030 254 I HA 0.028 4.196 4.170 -0.003 0.000 0.270 254 I C 1.314 177.424 176.117 -0.012 0.000 1.211 254 I CA 0.555 61.852 61.300 -0.006 0.000 1.479 254 I CB -0.197 37.774 38.000 -0.047 0.000 1.105 254 I HN 0.533 nan 8.210 nan 0.000 0.447 255 N N 1.391 120.090 118.700 -0.001 0.000 2.454 255 N HA -0.068 4.671 4.740 -0.003 0.000 0.260 255 N C 1.070 176.568 175.510 -0.019 0.000 1.218 255 N CA 0.189 53.241 53.050 0.002 0.000 0.904 255 N CB 0.788 39.297 38.487 0.036 0.000 1.065 255 N HN 0.352 nan 8.380 nan 0.000 0.462 256 L N 4.172 125.384 121.223 -0.020 0.000 2.072 256 L HA -0.092 4.246 4.340 -0.003 0.000 0.205 256 L C 2.316 179.144 176.870 -0.069 0.000 1.079 256 L CA 1.045 55.865 54.840 -0.033 0.000 0.752 256 L CB -0.122 41.927 42.059 -0.016 0.000 0.906 256 L HN 0.623 nan 8.230 nan 0.000 0.436 257 K N -0.361 119.998 120.400 -0.069 0.000 2.148 257 K HA -0.126 4.192 4.320 -0.003 0.000 0.204 257 K C 2.055 178.351 176.600 -0.507 0.000 1.050 257 K CA 1.211 57.413 56.287 -0.142 0.000 0.942 257 K CB -0.086 32.434 32.500 0.034 0.000 0.724 257 K HN 0.292 nan 8.250 nan 0.000 0.446 258 A N 1.491 124.046 122.820 -0.442 0.000 1.872 258 A HA -0.129 4.189 4.320 -0.003 0.000 0.214 258 A C 2.114 179.541 177.584 -0.262 0.000 1.187 258 A CA 1.065 52.763 52.037 -0.565 0.000 0.614 258 A CB -0.355 18.559 19.000 -0.144 0.000 0.826 258 A HN 0.175 nan 8.150 nan 0.000 0.442 259 R N 0.022 120.444 120.500 -0.131 0.000 2.066 259 R HA -0.108 4.231 4.340 -0.003 0.000 0.232 259 R C 1.927 178.176 176.300 -0.084 0.000 1.131 259 R CA 1.737 57.797 56.100 -0.067 0.000 0.955 259 R CB -0.443 29.835 30.300 -0.037 0.000 0.851 259 R HN 0.706 nan 8.270 nan 0.000 0.432 260 N N -0.716 117.927 118.700 -0.095 0.000 2.166 260 N HA -0.233 4.505 4.740 -0.003 0.000 0.186 260 N C 1.649 177.111 175.510 -0.080 0.000 1.019 260 N CA 1.207 54.212 53.050 -0.075 0.000 0.856 260 N CB -0.192 38.264 38.487 -0.052 0.000 0.993 260 N HN 0.244 nan 8.380 nan 0.000 0.426 261 Y N 1.918 122.079 120.300 -0.232 0.000 2.181 261 Y HA -0.124 4.425 4.550 -0.003 0.000 0.288 261 Y C 1.903 177.741 175.900 -0.104 0.000 1.146 261 Y CA 1.296 59.288 58.100 -0.180 0.000 1.164 261 Y CB -0.326 37.932 38.460 -0.337 0.000 0.982 261 Y HN 0.001 nan 8.280 nan 0.000 0.515 262 L N -0.482 120.623 121.223 -0.196 0.000 2.141 262 L HA -0.201 4.137 4.340 -0.003 0.000 0.209 262 L C 2.351 179.092 176.870 -0.214 0.000 1.094 262 L CA 0.905 55.614 54.840 -0.219 0.000 0.763 262 L CB -0.487 41.535 42.059 -0.062 0.000 0.908 262 L HN 0.304 nan 8.230 nan 0.000 0.437 263 L N -0.539 120.589 121.223 -0.158 0.000 2.156 263 L HA -0.126 4.212 4.340 -0.003 0.000 0.208 263 L C 2.738 179.528 176.870 -0.132 0.000 1.095 263 L CA 1.267 56.035 54.840 -0.119 0.000 0.770 263 L CB -0.518 41.493 42.059 -0.081 0.000 0.914 263 L HN 0.365 nan 8.230 nan 0.000 0.439 264 S N -0.575 115.023 115.700 -0.172 0.000 2.547 264 S HA -0.024 4.444 4.470 -0.003 0.000 0.235 264 S C 0.736 175.231 174.600 -0.174 0.000 0.980 264 S CA 0.044 58.155 58.200 -0.149 0.000 0.941 264 S CB -0.347 62.775 63.200 -0.131 0.000 0.763 264 S HN 0.070 nan 8.310 nan 0.000 0.532 265 L N 2.644 123.727 121.223 -0.234 0.000 2.395 265 L HA 0.518 4.856 4.340 -0.003 0.000 0.269 265 L C -2.101 174.698 176.870 -0.118 0.000 1.133 265 L CA -2.024 52.692 54.840 -0.207 0.000 0.812 265 L CB -0.207 41.692 42.059 -0.267 0.000 1.125 265 L HN 0.049 nan 8.230 nan 0.000 0.452 266 P HA 0.053 nan 4.420 nan 0.000 0.269 266 P C -0.921 176.359 177.300 -0.033 0.000 1.215 266 P CA -0.179 62.895 63.100 -0.044 0.000 0.780 266 P CB 0.241 31.915 31.700 -0.044 0.000 0.898 267 H N 1.998 121.020 119.070 -0.080 0.000 2.886 267 H HA 0.219 4.773 4.556 -0.003 0.000 0.329 267 H C -0.275 175.007 175.328 -0.076 0.000 1.044 267 H CA 0.651 56.650 56.048 -0.081 0.000 1.456 267 H CB 0.259 29.980 29.762 -0.069 0.000 1.464 267 H HN 0.169 nan 8.280 nan 0.000 0.573 268 K N 4.061 124.074 120.400 -0.646 0.000 2.318 268 K HA 0.309 4.627 4.320 -0.003 0.000 0.249 268 K C -0.624 175.594 176.600 -0.636 0.000 0.942 268 K CA -0.924 55.067 56.287 -0.494 0.000 0.808 268 K CB 1.974 34.310 32.500 -0.274 0.000 1.189 268 K HN 0.706 nan 8.250 nan 0.000 0.428 269 N N 0.917 119.397 118.700 -0.366 0.000 2.489 269 N HA 0.119 4.857 4.740 -0.003 0.000 0.284 269 N C -0.959 174.441 175.510 -0.184 0.000 1.158 269 N CA -0.736 52.173 53.050 -0.235 0.000 0.965 269 N CB 1.105 39.528 38.487 -0.106 0.000 1.195 269 N HN 0.307 nan 8.380 nan 0.000 0.506 270 K N 1.269 121.578 120.400 -0.152 0.000 2.451 270 K HA 0.065 4.383 4.320 -0.003 0.000 0.280 270 K C -0.942 175.536 176.600 -0.203 0.000 1.020 270 K CA -0.198 55.984 56.287 -0.176 0.000 1.008 270 K CB 0.343 32.753 32.500 -0.150 0.000 0.917 270 K HN 0.214 nan 8.250 nan 0.000 0.478 271 V N 7.852 127.609 119.914 -0.261 0.000 2.408 271 V HA 0.147 4.265 4.120 -0.003 0.000 0.267 271 V C -2.041 173.826 176.094 -0.377 0.000 1.047 271 V CA -1.853 60.289 62.300 -0.264 0.000 0.937 271 V CB 0.688 32.369 31.823 -0.237 0.000 0.999 271 V HN 0.843 nan 8.190 nan 0.000 0.472 272 P HA -0.018 nan 4.420 nan 0.000 0.262 272 P C 0.207 177.408 177.300 -0.165 0.000 1.182 272 P CA 0.355 63.334 63.100 -0.201 0.000 0.761 272 P CB 0.346 32.000 31.700 -0.076 0.000 0.795 273 W N 2.817 124.157 121.300 0.066 0.000 2.335 273 W HA -0.234 4.424 4.660 -0.003 0.000 0.311 273 W C 1.992 178.601 176.519 0.150 0.000 1.213 273 W CA 1.415 58.852 57.345 0.153 0.000 1.274 273 W CB -1.162 28.404 29.460 0.177 0.000 1.148 273 W HN 0.482 nan 8.180 nan 0.000 0.498 274 N N 0.329 119.214 118.700 0.309 0.000 2.443 274 N HA -0.152 4.587 4.740 -0.003 0.000 0.184 274 N C 1.520 177.085 175.510 0.092 0.000 1.037 274 N CA 1.139 54.306 53.050 0.194 0.000 0.896 274 N CB -0.457 38.110 38.487 0.134 0.000 0.959 274 N HN 0.052 nan 8.380 nan 0.000 0.442 275 R N 0.405 120.922 120.500 0.029 0.000 2.093 275 R HA 0.222 4.561 4.340 -0.003 0.000 0.224 275 R C 1.776 178.003 176.300 -0.120 0.000 1.101 275 R CA 0.671 56.744 56.100 -0.046 0.000 0.979 275 R CB -0.087 30.167 30.300 -0.076 0.000 0.877 275 R HN 0.262 nan 8.270 nan 0.000 0.441 276 L N -1.015 120.082 121.223 -0.211 0.000 2.095 276 L HA 0.082 4.420 4.340 -0.003 0.000 0.204 276 L C -0.015 176.452 176.870 -0.673 0.000 1.080 276 L CA 0.630 55.139 54.840 -0.553 0.000 0.759 276 L CB 0.108 41.635 42.059 -0.886 0.000 0.914 276 L HN 0.059 nan 8.230 nan 0.000 0.439 277 F N -0.945 119.051 119.950 0.076 0.000 2.453 277 F HA 0.336 4.861 4.527 -0.003 0.000 0.358 277 F C -1.809 174.016 175.800 0.042 0.000 1.129 277 F CA -2.104 55.926 58.000 0.050 0.000 1.200 277 F CB 0.187 39.211 39.000 0.039 0.000 1.431 277 F HN -0.226 nan 8.300 nan 0.000 0.503 278 P HA -0.131 nan 4.420 nan 0.000 0.215 278 P C 0.467 177.826 177.300 0.097 0.000 1.153 278 P CA 1.638 64.791 63.100 0.088 0.000 0.853 278 P CB 0.179 31.907 31.700 0.046 0.000 0.788 279 N N -0.852 117.914 118.700 0.110 0.000 2.461 279 N HA 0.166 4.904 4.740 -0.003 0.000 0.188 279 N C 0.451 176.016 175.510 0.093 0.000 1.134 279 N CA -0.335 52.772 53.050 0.095 0.000 0.878 279 N CB -0.080 38.469 38.487 0.103 0.000 0.972 279 N HN 0.097 nan 8.380 nan 0.000 0.456 280 A N 0.992 123.875 122.820 0.105 0.000 2.407 280 A HA 0.036 4.354 4.320 -0.003 0.000 0.248 280 A C 0.137 177.726 177.584 0.009 0.000 1.082 280 A CA -0.366 51.697 52.037 0.044 0.000 0.785 280 A CB 0.303 19.324 19.000 0.035 0.000 1.020 280 A HN 0.129 nan 8.150 nan 0.000 0.489 281 D N 1.411 121.788 120.400 -0.038 0.000 2.458 281 D HA 0.035 4.674 4.640 -0.003 0.000 0.243 281 D C 1.565 177.816 176.300 -0.083 0.000 1.146 281 D CA 0.863 54.843 54.000 -0.034 0.000 0.877 281 D CB 0.925 41.718 40.800 -0.011 0.000 1.176 281 D HN 0.505 nan 8.370 nan 0.000 0.461 282 S N 3.952 119.642 115.700 -0.015 0.000 2.383 282 S HA -0.158 4.310 4.470 -0.003 0.000 0.227 282 S C 1.608 176.192 174.600 -0.026 0.000 1.026 282 S CA 0.702 58.900 58.200 -0.003 0.000 0.981 282 S CB -0.076 63.145 63.200 0.035 0.000 0.818 282 S HN 0.542 nan 8.310 nan 0.000 0.472 283 K N 1.589 121.989 120.400 -0.000 0.000 2.147 283 K HA 0.091 4.409 4.320 -0.003 0.000 0.205 283 K C 2.430 178.919 176.600 -0.185 0.000 1.049 283 K CA 1.120 57.453 56.287 0.077 0.000 0.936 283 K CB -0.437 32.209 32.500 0.244 0.000 0.722 283 K HN 0.520 nan 8.250 nan 0.000 0.446 284 A N 1.140 123.603 122.820 -0.595 0.000 1.929 284 A HA -0.042 4.276 4.320 -0.003 0.000 0.216 284 A C 2.013 179.232 177.584 -0.608 0.000 1.176 284 A CA 0.904 52.325 52.037 -1.028 0.000 0.628 284 A CB -0.375 17.938 19.000 -1.145 0.000 0.816 284 A HN 0.129 nan 8.150 nan 0.000 0.444 285 L N -0.716 120.271 121.223 -0.394 0.000 2.217 285 L HA -0.122 4.217 4.340 -0.003 0.000 0.211 285 L C 2.193 178.882 176.870 -0.301 0.000 1.107 285 L CA 1.558 56.195 54.840 -0.339 0.000 0.783 285 L CB -0.501 41.514 42.059 -0.074 0.000 0.919 285 L HN 0.455 nan 8.230 nan 0.000 0.442 286 D N 0.344 120.642 120.400 -0.170 0.000 2.123 286 D HA -0.198 4.440 4.640 -0.003 0.000 0.200 286 D C 2.079 178.274 176.300 -0.175 0.000 0.976 286 D CA 0.737 54.706 54.000 -0.053 0.000 0.831 286 D CB 0.215 41.086 40.800 0.119 0.000 0.974 286 D HN 0.096 nan 8.370 nan 0.000 0.469 287 L N 0.168 121.121 121.223 -0.449 0.000 2.044 287 L HA 0.028 4.366 4.340 -0.003 0.000 0.205 287 L C 2.050 178.651 176.870 -0.448 0.000 1.075 287 L CA 1.289 55.746 54.840 -0.639 0.000 0.747 287 L CB -1.036 40.477 42.059 -0.910 0.000 0.903 287 L HN 0.214 nan 8.230 nan 0.000 0.435 288 L N 0.129 121.027 121.223 -0.543 0.000 2.051 288 L HA -0.291 4.048 4.340 -0.003 0.000 0.214 288 L C 2.151 178.624 176.870 -0.662 0.000 1.076 288 L CA 2.462 56.903 54.840 -0.666 0.000 0.758 288 L CB -1.071 40.435 42.059 -0.922 0.000 0.890 288 L HN 0.567 nan 8.230 nan 0.000 0.433 289 D N -1.051 118.995 120.400 -0.589 0.000 2.144 289 D HA -0.201 4.437 4.640 -0.003 0.000 0.199 289 D C 1.961 178.254 176.300 -0.012 0.000 0.984 289 D CA 1.315 55.209 54.000 -0.178 0.000 0.834 289 D CB 0.050 40.914 40.800 0.107 0.000 0.955 289 D HN 0.324 nan 8.370 nan 0.000 0.465 290 K N -0.386 119.973 120.400 -0.070 0.000 2.155 290 K HA -0.026 4.292 4.320 -0.003 0.000 0.203 290 K C 2.171 178.767 176.600 -0.008 0.000 1.052 290 K CA 0.610 56.898 56.287 0.002 0.000 0.948 290 K CB -0.139 32.360 32.500 -0.001 0.000 0.728 290 K HN 0.378 nan 8.250 nan 0.000 0.448 291 M N 0.439 119.977 119.600 -0.105 0.000 2.193 291 M HA -0.021 4.457 4.480 -0.003 0.000 0.265 291 M C 1.303 177.544 176.300 -0.099 0.000 1.071 291 M CA 1.103 56.343 55.300 -0.100 0.000 1.140 291 M CB 0.030 32.514 32.600 -0.194 0.000 1.369 291 M HN -0.043 nan 8.290 nan 0.000 0.423 292 L N 0.915 122.024 121.223 -0.189 0.000 2.998 292 L HA 0.141 4.479 4.340 -0.003 0.000 0.234 292 L C -0.218 176.797 176.870 0.242 0.000 1.350 292 L CA -0.333 54.356 54.840 -0.251 0.000 1.202 292 L CB -0.781 41.109 42.059 -0.281 0.000 1.583 292 L HN 0.047 nan 8.230 nan 0.000 0.456 293 T N -0.385 114.354 114.554 0.308 0.000 2.780 293 T HA 0.041 4.389 4.350 -0.003 0.000 0.294 293 T C 0.855 175.831 174.700 0.459 0.000 0.949 293 T CA -0.273 62.045 62.100 0.363 0.000 1.074 293 T CB 1.142 70.156 68.868 0.243 0.000 0.910 293 T HN 0.200 nan 8.240 nan 0.000 0.501 294 F N 4.057 124.184 119.950 0.294 0.000 2.065 294 F HA -0.118 4.407 4.527 -0.003 0.000 0.298 294 F C 1.323 177.161 175.800 0.063 0.000 1.112 294 F CA 1.255 59.358 58.000 0.172 0.000 1.212 294 F CB -0.045 39.013 39.000 0.097 0.000 0.975 294 F HN 0.561 nan 8.300 nan 0.000 0.476 295 N N 1.683 120.531 118.700 0.246 0.000 2.416 295 N HA 0.047 4.785 4.740 -0.003 0.000 0.265 295 N C -1.865 173.622 175.510 -0.039 0.000 1.195 295 N CA -1.187 51.908 53.050 0.075 0.000 0.943 295 N CB 0.905 39.504 38.487 0.186 0.000 1.115 295 N HN 0.022 nan 8.380 nan 0.000 0.481 296 P HA -0.145 nan 4.420 nan 0.000 0.225 296 P C 0.291 177.538 177.300 -0.089 0.000 1.148 296 P CA 1.227 64.214 63.100 -0.189 0.000 0.779 296 P CB 0.196 31.707 31.700 -0.316 0.000 0.780 297 H N 0.121 119.215 119.070 0.040 0.000 2.448 297 H HA 0.147 4.701 4.556 -0.003 0.000 0.292 297 H C 1.747 177.114 175.328 0.065 0.000 1.035 297 H CA 0.871 56.948 56.048 0.049 0.000 1.349 297 H CB -0.137 29.657 29.762 0.054 0.000 1.425 297 H HN 0.260 nan 8.280 nan 0.000 0.539 298 K N 0.789 121.298 120.400 0.181 0.000 2.314 298 K HA 0.044 4.362 4.320 -0.003 0.000 0.198 298 K C 1.107 177.785 176.600 0.131 0.000 1.045 298 K CA -0.223 56.153 56.287 0.149 0.000 0.988 298 K CB 0.714 33.305 32.500 0.151 0.000 0.783 298 K HN 0.008 nan 8.250 nan 0.000 0.484 299 R N 2.081 122.657 120.500 0.126 0.000 2.640 299 R HA 0.039 4.377 4.340 -0.003 0.000 0.270 299 R C -0.054 176.309 176.300 0.105 0.000 1.024 299 R CA -0.005 56.171 56.100 0.127 0.000 1.085 299 R CB 0.248 30.631 30.300 0.138 0.000 0.963 299 R HN 0.091 nan 8.270 nan 0.000 0.426 300 I N 3.258 123.882 120.570 0.090 0.000 2.648 300 I HA -0.028 4.140 4.170 -0.003 0.000 0.284 300 I C 0.084 176.247 176.117 0.077 0.000 1.153 300 I CA 0.356 61.701 61.300 0.075 0.000 1.426 300 I CB 0.481 38.511 38.000 0.050 0.000 1.381 300 I HN 0.687 nan 8.210 nan 0.000 0.571 301 E N 5.044 125.291 120.200 0.077 0.000 2.280 301 E HA 0.061 4.409 4.350 -0.003 0.000 0.264 301 E C 0.628 177.281 176.600 0.088 0.000 1.064 301 E CA -0.472 55.980 56.400 0.087 0.000 0.900 301 E CB 2.007 31.754 29.700 0.079 0.000 1.123 301 E HN 0.617 nan 8.360 nan 0.000 0.418 302 V N 1.997 121.984 119.914 0.122 0.000 2.392 302 V HA -0.267 3.851 4.120 -0.003 0.000 0.249 302 V C 1.542 177.677 176.094 0.069 0.000 1.059 302 V CA 2.146 64.505 62.300 0.097 0.000 1.051 302 V CB -0.338 31.562 31.823 0.130 0.000 0.658 302 V HN 0.626 nan 8.190 nan 0.000 0.455 303 E N -0.914 119.337 120.200 0.085 0.000 2.208 303 E HA -0.208 4.140 4.350 -0.003 0.000 0.193 303 E C 2.211 178.843 176.600 0.053 0.000 0.988 303 E CA 1.031 57.485 56.400 0.091 0.000 0.828 303 E CB -0.070 29.695 29.700 0.108 0.000 0.763 303 E HN 0.710 nan 8.360 nan 0.000 0.478 304 Q N 0.366 120.194 119.800 0.047 0.000 2.123 304 Q HA -0.060 4.278 4.340 -0.003 0.000 0.199 304 Q C 2.207 178.217 176.000 0.018 0.000 0.966 304 Q CA 1.125 56.945 55.803 0.029 0.000 0.845 304 Q CB -0.042 28.729 28.738 0.054 0.000 0.907 304 Q HN 0.214 nan 8.270 nan 0.000 0.439 305 A N 0.858 123.694 122.820 0.027 0.000 1.898 305 A HA -0.154 4.164 4.320 -0.003 0.000 0.216 305 A C 2.045 179.641 177.584 0.019 0.000 1.181 305 A CA 1.039 53.090 52.037 0.023 0.000 0.620 305 A CB -0.675 18.327 19.000 0.003 0.000 0.819 305 A HN 0.284 nan 8.150 nan 0.000 0.442 306 L N -0.790 120.426 121.223 -0.011 0.000 2.079 306 L HA -0.194 4.144 4.340 -0.003 0.000 0.210 306 L C 2.796 179.429 176.870 -0.394 0.000 1.081 306 L CA 1.160 55.993 54.840 -0.011 0.000 0.752 306 L CB -0.359 41.775 42.059 0.126 0.000 0.896 306 L HN 0.425 nan 8.230 nan 0.000 0.433 307 A N -1.919 120.506 122.820 -0.658 0.000 2.238 307 A HA -0.083 4.235 4.320 -0.003 0.000 0.208 307 A C 0.720 178.069 177.584 -0.392 0.000 1.177 307 A CA -0.048 51.325 52.037 -1.107 0.000 0.804 307 A CB -0.904 17.703 19.000 -0.655 0.000 0.823 307 A HN 0.437 nan 8.150 nan 0.000 0.482 308 H N 0.111 119.046 119.070 -0.226 0.000 2.815 308 H HA 0.218 4.772 4.556 -0.003 0.000 0.350 308 H C -1.663 173.654 175.328 -0.018 0.000 1.080 308 H CA -1.026 54.979 56.048 -0.071 0.000 1.433 308 H CB 0.942 30.701 29.762 -0.005 0.000 1.432 308 H HN -0.015 nan 8.280 nan 0.000 0.592 309 P HA -0.261 nan 4.420 nan 0.000 0.217 309 P C 0.878 178.264 177.300 0.143 0.000 1.148 309 P CA 1.317 64.361 63.100 -0.092 0.000 0.834 309 P CB -0.129 31.452 31.700 -0.197 0.000 0.783 310 Y N 0.155 120.627 120.300 0.286 0.000 2.274 310 Y HA -0.102 4.446 4.550 -0.003 0.000 0.290 310 Y C 1.496 177.490 175.900 0.157 0.000 1.145 310 Y CA 1.304 59.532 58.100 0.213 0.000 1.203 310 Y CB -0.802 37.779 38.460 0.202 0.000 0.984 310 Y HN -0.127 nan 8.280 nan 0.000 0.533 311 L N 0.440 121.720 121.223 0.094 0.000 2.848 311 L HA 0.134 4.472 4.340 -0.003 0.000 0.240 311 L C 1.835 178.761 176.870 0.093 0.000 1.232 311 L CA 0.163 55.046 54.840 0.073 0.000 1.031 311 L CB -0.262 41.935 42.059 0.229 0.000 1.338 311 L HN 0.189 nan 8.230 nan 0.000 0.509 312 E N 1.501 121.713 120.200 0.019 0.000 2.110 312 E HA -0.265 4.083 4.350 -0.003 0.000 0.193 312 E C 1.841 178.412 176.600 -0.049 0.000 0.988 312 E CA 1.403 57.821 56.400 0.030 0.000 0.804 312 E CB 0.205 29.903 29.700 -0.004 0.000 0.745 312 E HN 0.701 nan 8.360 nan 0.000 0.458 313 Q N -1.391 118.269 119.800 -0.234 0.000 2.482 313 Q HA -0.109 4.229 4.340 -0.003 0.000 0.209 313 Q C 0.526 176.165 176.000 -0.601 0.000 0.961 313 Q CA 0.766 56.310 55.803 -0.431 0.000 0.945 313 Q CB 0.108 28.487 28.738 -0.599 0.000 1.012 313 Q HN 0.391 nan 8.270 nan 0.000 0.515 314 Y N -1.507 118.648 120.300 -0.242 0.000 2.526 314 Y HA 0.162 4.710 4.550 -0.003 0.000 0.265 314 Y C 0.224 175.956 175.900 -0.280 0.000 1.092 314 Y CA -1.181 56.611 58.100 -0.512 0.000 1.277 314 Y CB 0.158 37.907 38.460 -1.186 0.000 1.228 314 Y HN 0.095 nan 8.280 nan 0.000 0.507 315 Y N 3.343 123.657 120.300 0.023 0.000 2.721 315 Y HA 0.219 4.767 4.550 -0.003 0.000 0.329 315 Y C -0.389 175.592 175.900 0.135 0.000 1.211 315 Y CA -0.119 58.099 58.100 0.197 0.000 1.512 315 Y CB 0.103 38.654 38.460 0.151 0.000 1.249 315 Y HN 0.141 nan 8.280 nan 0.000 0.549 316 D N 8.186 128.481 120.400 -0.174 0.000 2.312 316 D HA 0.221 4.859 4.640 -0.003 0.000 0.229 316 D C -2.529 173.646 176.300 -0.207 0.000 1.337 316 D CA -1.641 52.197 54.000 -0.270 0.000 0.964 316 D CB 1.580 42.345 40.800 -0.057 0.000 1.456 316 D HN 0.226 nan 8.370 nan 0.000 0.547 317 P HA -0.141 nan 4.420 nan 0.000 0.216 317 P C 1.350 178.633 177.300 -0.028 0.000 1.150 317 P CA 1.333 64.357 63.100 -0.128 0.000 0.837 317 P CB 0.239 31.862 31.700 -0.128 0.000 0.786 318 S N -1.787 113.886 115.700 -0.045 0.000 2.461 318 S HA -0.089 4.379 4.470 -0.003 0.000 0.228 318 S C 1.494 176.101 174.600 0.012 0.000 1.005 318 S CA 1.004 59.199 58.200 -0.009 0.000 0.942 318 S CB -0.832 62.357 63.200 -0.019 0.000 0.776 318 S HN 0.017 nan 8.310 nan 0.000 0.514 319 D N 1.608 122.020 120.400 0.020 0.000 2.427 319 D HA 0.192 4.830 4.640 -0.003 0.000 0.224 319 D C -0.518 175.835 176.300 0.088 0.000 1.157 319 D CA -0.077 53.953 54.000 0.049 0.000 0.828 319 D CB -0.034 40.803 40.800 0.061 0.000 0.974 319 D HN 0.522 nan 8.370 nan 0.000 0.498 320 E N 1.517 121.772 120.200 0.091 0.000 3.037 320 E HA 0.223 4.571 4.350 -0.003 0.000 0.220 320 E C -2.371 174.319 176.600 0.150 0.000 1.142 320 E CA -1.705 54.774 56.400 0.131 0.000 0.888 320 E CB 1.480 31.263 29.700 0.138 0.000 1.329 320 E HN 0.229 nan 8.360 nan 0.000 0.409 321 P HA 0.103 nan 4.420 nan 0.000 0.272 321 P C -0.097 177.385 177.300 0.303 0.000 1.223 321 P CA -0.081 63.136 63.100 0.195 0.000 0.784 321 P CB 0.952 32.741 31.700 0.149 0.000 0.923 322 I N -1.819 118.866 120.570 0.191 0.000 2.863 322 I HA 0.762 4.930 4.170 -0.003 0.000 0.311 322 I C -0.137 175.919 176.117 -0.102 0.000 1.026 322 I CA -1.791 59.534 61.300 0.042 0.000 1.077 322 I CB 1.884 39.877 38.000 -0.013 0.000 1.262 322 I HN 0.240 nan 8.210 nan 0.000 0.461 323 A N 2.449 124.943 122.820 -0.544 0.000 2.498 323 A HA 0.211 4.530 4.320 -0.003 0.000 0.239 323 A C 0.686 178.175 177.584 -0.159 0.000 1.068 323 A CA -0.119 51.561 52.037 -0.595 0.000 0.766 323 A CB 0.094 18.666 19.000 -0.714 0.000 1.003 323 A HN 0.877 nan 8.150 nan 0.000 0.497 324 E N 1.662 121.839 120.200 -0.038 0.000 2.051 324 E HA 0.200 4.548 4.350 -0.003 0.000 0.189 324 E C 0.731 177.322 176.600 -0.015 0.000 0.979 324 E CA 1.466 57.868 56.400 0.003 0.000 0.803 324 E CB -0.068 29.657 29.700 0.043 0.000 0.761 324 E HN 0.699 nan 8.360 nan 0.000 0.451 325 A N 2.252 125.064 122.820 -0.014 0.000 2.431 325 A HA 0.415 4.733 4.320 -0.003 0.000 0.318 325 A C -2.494 175.072 177.584 -0.030 0.000 1.330 325 A CA -1.624 50.391 52.037 -0.037 0.000 0.804 325 A CB 0.219 19.181 19.000 -0.063 0.000 1.135 325 A HN -0.051 nan 8.150 nan 0.000 0.483 326 P HA 0.272 nan 4.420 nan 0.000 0.276 326 P C -0.573 176.775 177.300 0.080 0.000 1.230 326 P CA -0.034 63.115 63.100 0.081 0.000 0.776 326 P CB 0.426 32.160 31.700 0.056 0.000 0.888 327 F N 2.504 122.505 119.950 0.085 0.000 2.563 327 F HA 0.095 4.620 4.527 -0.003 0.000 0.363 327 F C 1.630 177.466 175.800 0.060 0.000 1.123 327 F CA 0.702 58.739 58.000 0.063 0.000 1.307 327 F CB 0.224 39.257 39.000 0.055 0.000 1.115 327 F HN 0.152 nan 8.300 nan 0.000 0.592 328 K N 2.487 123.008 120.400 0.202 0.000 2.646 328 K HA 0.304 4.622 4.320 -0.003 0.000 0.270 328 K C -0.215 176.531 176.600 0.244 0.000 1.026 328 K CA -0.995 55.401 56.287 0.182 0.000 1.043 328 K CB 0.223 32.798 32.500 0.124 0.000 1.383 328 K HN 0.529 nan 8.250 nan 0.000 0.513 329 F N 2.008 121.980 119.950 0.038 0.000 2.657 329 F HA -0.185 4.340 4.527 -0.003 0.000 0.354 329 F C 1.154 176.964 175.800 0.016 0.000 1.148 329 F CA 0.215 58.219 58.000 0.008 0.000 1.368 329 F CB 0.448 39.449 39.000 0.001 0.000 1.036 329 F HN 0.409 nan 8.300 nan 0.000 0.619 330 D N 4.596 124.662 120.400 -0.556 0.000 2.461 330 D HA -0.147 4.491 4.640 -0.003 0.000 0.231 330 D C 0.990 177.142 176.300 -0.247 0.000 1.208 330 D CA 0.722 54.468 54.000 -0.423 0.000 0.879 330 D CB 0.643 41.080 40.800 -0.605 0.000 1.220 330 D HN 0.588 nan 8.370 nan 0.000 0.480 331 M N 0.356 119.865 119.600 -0.152 0.000 2.619 331 M HA -0.077 4.401 4.480 -0.003 0.000 0.251 331 M C 0.062 176.322 176.300 -0.068 0.000 1.106 331 M CA 0.733 55.996 55.300 -0.061 0.000 1.086 331 M CB -0.090 32.486 32.600 -0.039 0.000 1.465 331 M HN 0.374 nan 8.290 nan 0.000 0.506 332 E N -1.784 118.346 120.200 -0.117 0.000 2.957 332 E HA -0.209 4.139 4.350 -0.003 0.000 0.287 332 E C 0.458 177.027 176.600 -0.052 0.000 0.976 332 E CA 0.074 56.423 56.400 -0.084 0.000 0.907 332 E CB -2.032 27.642 29.700 -0.045 0.000 1.456 332 E HN 0.272 nan 8.360 nan 0.000 0.421 333 L N 0.184 121.372 121.223 -0.058 0.000 2.270 333 L HA 0.030 4.368 4.340 -0.003 0.000 0.210 333 L C 1.508 178.356 176.870 -0.036 0.000 1.104 333 L CA 1.862 56.678 54.840 -0.040 0.000 0.804 333 L CB -0.210 41.822 42.059 -0.044 0.000 0.937 333 L HN 0.119 nan 8.230 nan 0.000 0.450 334 D N -0.838 119.536 120.400 -0.043 0.000 2.311 334 D HA -0.213 4.426 4.640 -0.003 0.000 0.212 334 D C 1.679 177.965 176.300 -0.023 0.000 0.972 334 D CA 1.077 55.058 54.000 -0.032 0.000 0.887 334 D CB 0.046 40.832 40.800 -0.024 0.000 0.915 334 D HN 0.376 nan 8.370 nan 0.000 0.497 335 D N -0.736 119.652 120.400 -0.020 0.000 2.369 335 D HA 0.032 4.670 4.640 -0.003 0.000 0.231 335 D C 0.350 176.643 176.300 -0.011 0.000 0.967 335 D CA 0.096 54.089 54.000 -0.013 0.000 0.905 335 D CB 0.287 41.082 40.800 -0.008 0.000 1.044 335 D HN 0.026 nan 8.370 nan 0.000 0.487 336 L N 2.230 123.447 121.223 -0.010 0.000 2.483 336 L HA 0.248 4.586 4.340 -0.003 0.000 0.276 336 L C -1.763 175.103 176.870 -0.007 0.000 1.213 336 L CA -1.518 53.319 54.840 -0.005 0.000 0.843 336 L CB -0.087 41.973 42.059 0.002 0.000 1.107 336 L HN 0.115 nan 8.230 nan 0.000 0.487 337 P HA 0.145 nan 4.420 nan 0.000 0.276 337 P C -0.264 177.036 177.300 0.000 0.000 1.261 337 P CA -0.559 62.537 63.100 -0.008 0.000 0.800 337 P CB 0.879 32.574 31.700 -0.009 0.000 1.066 338 K N 0.450 120.849 120.400 -0.002 0.000 2.074 338 K HA -0.215 4.103 4.320 -0.003 0.000 0.209 338 K C 1.901 178.523 176.600 0.036 0.000 1.048 338 K CA 1.967 58.265 56.287 0.018 0.000 0.926 338 K CB -0.398 32.106 32.500 0.008 0.000 0.713 338 K HN 0.424 nan 8.250 nan 0.000 0.444 339 E N 0.725 120.930 120.200 0.008 0.000 2.051 339 E HA -0.185 4.163 4.350 -0.003 0.000 0.192 339 E C 1.845 178.447 176.600 0.003 0.000 0.991 339 E CA 1.323 57.719 56.400 -0.006 0.000 0.799 339 E CB -0.014 29.672 29.700 -0.023 0.000 0.748 339 E HN 0.130 nan 8.360 nan 0.000 0.449 340 K N 0.132 120.539 120.400 0.011 0.000 2.228 340 K HA 0.060 4.378 4.320 -0.003 0.000 0.202 340 K C 1.732 178.357 176.600 0.043 0.000 1.051 340 K CA 0.479 56.778 56.287 0.019 0.000 0.960 340 K CB 0.037 32.545 32.500 0.014 0.000 0.743 340 K HN 0.057 nan 8.250 nan 0.000 0.458 341 L N 0.378 121.631 121.223 0.051 0.000 2.141 341 L HA -0.114 4.225 4.340 -0.003 0.000 0.209 341 L C 2.391 179.344 176.870 0.137 0.000 1.094 341 L CA 1.129 56.013 54.840 0.072 0.000 0.763 341 L CB -0.281 41.809 42.059 0.051 0.000 0.908 341 L HN 0.186 nan 8.230 nan 0.000 0.437 342 K N 0.499 120.995 120.400 0.159 0.000 2.103 342 K HA -0.145 4.174 4.320 -0.003 0.000 0.204 342 K C 1.843 178.535 176.600 0.153 0.000 1.052 342 K CA 1.018 57.442 56.287 0.228 0.000 0.945 342 K CB 0.168 32.708 32.500 0.066 0.000 0.722 342 K HN 0.324 nan 8.250 nan 0.000 0.443 343 E N 0.691 120.942 120.200 0.085 0.000 2.072 343 E HA -0.166 4.182 4.350 -0.003 0.000 0.191 343 E C 2.042 178.752 176.600 0.184 0.000 0.985 343 E CA 1.126 57.585 56.400 0.098 0.000 0.801 343 E CB -0.048 29.676 29.700 0.040 0.000 0.750 343 E HN 0.289 nan 8.360 nan 0.000 0.452 344 L N 0.729 122.035 121.223 0.137 0.000 2.093 344 L HA -0.148 4.190 4.340 -0.003 0.000 0.208 344 L C 2.456 179.411 176.870 0.141 0.000 1.085 344 L CA 0.839 55.752 54.840 0.123 0.000 0.755 344 L CB -0.375 41.734 42.059 0.083 0.000 0.904 344 L HN 0.153 nan 8.230 nan 0.000 0.435 345 I N -0.956 119.719 120.570 0.176 0.000 2.361 345 I HA -0.307 3.861 4.170 -0.003 0.000 0.251 345 I C 2.460 178.705 176.117 0.213 0.000 1.133 345 I CA 1.297 62.710 61.300 0.187 0.000 1.413 345 I CB -0.238 37.923 38.000 0.268 0.000 1.073 345 I HN 0.150 nan 8.210 nan 0.000 0.424 346 F N 2.008 122.014 119.950 0.092 0.000 2.113 346 F HA -0.184 4.340 4.527 -0.005 0.000 0.297 346 F C 2.530 178.371 175.800 0.068 0.000 1.103 346 F CA 1.614 59.654 58.000 0.066 0.000 1.248 346 F CB -0.079 38.937 39.000 0.027 0.000 0.999 346 F HN -0.038 nan 8.300 nan 0.000 0.475 347 E N 0.241 120.543 120.200 0.170 0.000 2.152 347 E HA -0.142 4.206 4.350 -0.003 0.000 0.192 347 E C 2.067 178.673 176.600 0.009 0.000 0.983 347 E CA 0.857 57.302 56.400 0.076 0.000 0.818 347 E CB -0.448 29.337 29.700 0.141 0.000 0.758 347 E HN 0.521 nan 8.360 nan 0.000 0.467 348 E N 0.165 120.385 120.200 0.034 0.000 2.274 348 E HA -0.070 4.278 4.350 -0.003 0.000 0.194 348 E C 1.803 178.417 176.600 0.024 0.000 0.996 348 E CA 1.269 57.686 56.400 0.028 0.000 0.840 348 E CB -0.017 29.712 29.700 0.048 0.000 0.772 348 E HN 0.365 nan 8.360 nan 0.000 0.491 349 T N -2.572 111.975 114.554 -0.011 0.000 3.060 349 T HA 0.340 4.688 4.350 -0.003 0.000 0.249 349 T C 1.956 176.635 174.700 -0.035 0.000 1.079 349 T CA 0.480 62.591 62.100 0.019 0.000 1.013 349 T CB 0.362 69.213 68.868 -0.028 0.000 0.975 349 T HN 0.061 nan 8.240 nan 0.000 0.518 350 A N 3.469 126.183 122.820 -0.175 0.000 1.940 350 A HA -0.177 4.141 4.320 -0.003 0.000 0.219 350 A C 2.507 179.886 177.584 -0.342 0.000 1.176 350 A CA 1.773 53.679 52.037 -0.219 0.000 0.631 350 A CB -0.765 18.169 19.000 -0.112 0.000 0.814 350 A HN 0.745 nan 8.150 nan 0.000 0.446 351 R N -1.837 118.312 120.500 -0.585 0.000 2.200 351 R HA -0.093 4.245 4.340 -0.003 0.000 0.234 351 R C 1.206 177.119 176.300 -0.645 0.000 1.127 351 R CA 1.856 57.332 56.100 -1.040 0.000 0.989 351 R CB -0.680 29.122 30.300 -0.831 0.000 0.869 351 R HN 0.424 nan 8.270 nan 0.000 0.459 352 F N 1.377 121.174 119.950 -0.255 0.000 2.797 352 F HA 0.162 4.687 4.527 -0.004 0.000 0.302 352 F C 0.789 176.553 175.800 -0.060 0.000 1.130 352 F CA -0.005 57.923 58.000 -0.120 0.000 1.387 352 F CB 0.130 39.082 39.000 -0.079 0.000 1.107 352 F HN -0.078 nan 8.300 nan 0.000 0.577 353 Q N 2.151 121.994 119.800 0.071 0.000 2.314 353 Q HA 0.080 4.418 4.340 -0.003 0.000 0.258 353 Q C -1.359 174.707 176.000 0.110 0.000 0.954 353 Q CA -1.570 54.287 55.803 0.090 0.000 0.890 353 Q CB 0.652 29.434 28.738 0.073 0.000 1.210 353 Q HN 0.080 nan 8.270 nan 0.000 0.410 354 P HA -0.120 nan 4.420 nan 0.000 0.220 354 P C 0.917 178.267 177.300 0.084 0.000 1.148 354 P CA 1.113 64.261 63.100 0.081 0.000 0.803 354 P CB 0.182 31.920 31.700 0.063 0.000 0.782 355 G N -2.061 106.792 108.800 0.089 0.000 2.776 355 G HA2 -0.146 3.812 3.960 -0.003 0.000 0.209 355 G HA3 -0.146 3.812 3.960 -0.003 0.000 0.209 355 G C 0.470 175.414 174.900 0.072 0.000 1.145 355 G CA -0.046 45.095 45.100 0.068 0.000 0.791 355 G HN 0.250 nan 8.290 nan 0.000 0.530 356 Y N 0.000 120.292 120.300 -0.013 0.000 2.660 356 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 356 Y CA 0.000 58.084 58.100 -0.027 0.000 1.940 356 Y CB 0.000 38.431 38.460 -0.048 0.000 1.050 356 Y HN 0.000 nan 8.280 nan 0.000 0.758