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 1z8y_1_G DATA FIRST_RESID 1 DATA SEQUENCE YEHATTVPNV PQIPYKALVE RAGYAPLNLE ITVMSSEVLP STNQEYITcK DATA SEQUENCE FTTVVPSPKI KccGSLEcQP AAHADYTcKV FGGVYPFMWG GAQcFcDSEN DATA SEQUENCE SQMSEAYVEL SADcASDHAQ AIKVHTAAMK VGLRIVYGNT TSFLDVYVNG DATA SEQUENCE VTPGTSKDLK VIAGPISASF TPFDHKVVIH RGLVYNYDFP EYGAMKPGAF DATA SEQUENCE GDIQATSLTS KDLIASTDIR LLKPSAKNVH VPYTQASSGF EMWKNNSGRP DATA SEQUENCE LQETAPFGcK IAVNPLRAVD cSYGNIPISI DIPNAAFIRT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Y HA 0.000 nan 4.550 nan 0.000 0.201 1 Y C 0.000 175.972 175.900 0.120 0.000 1.272 1 Y CA 0.000 58.230 58.100 0.217 0.000 1.940 1 Y CB 0.000 38.570 38.460 0.183 0.000 1.050 2 E N 1.108 121.505 120.200 0.329 0.000 2.256 2 E HA 0.222 4.572 4.350 -0.000 0.000 0.243 2 E C -1.263 175.434 176.600 0.162 0.000 0.925 2 E CA -0.209 56.294 56.400 0.172 0.000 0.748 2 E CB 0.103 29.862 29.700 0.098 0.000 1.206 2 E HN 0.474 nan 8.360 nan 0.000 0.428 3 H N 2.160 121.285 119.070 0.092 0.000 2.505 3 H HA 0.723 5.279 4.556 -0.000 0.000 0.351 3 H C -1.114 174.233 175.328 0.031 0.000 1.151 3 H CA -0.170 55.921 56.048 0.071 0.000 1.339 3 H CB 1.544 31.349 29.762 0.072 0.000 1.483 3 H HN 0.540 nan 8.280 nan 0.000 0.558 4 A N 2.960 125.607 122.820 -0.288 0.000 2.449 4 A HA 0.602 4.922 4.320 -0.000 0.000 0.302 4 A C -0.838 176.701 177.584 -0.074 0.000 1.048 4 A CA -0.454 51.521 52.037 -0.104 0.000 0.708 4 A CB 1.843 20.778 19.000 -0.108 0.000 1.274 4 A HN 0.720 nan 8.150 nan 0.000 0.410 5 T N 0.197 114.769 114.554 0.031 0.000 2.731 5 T HA 0.793 5.143 4.350 -0.000 0.000 0.300 5 T C -0.786 173.910 174.700 -0.007 0.000 1.283 5 T CA -0.451 61.686 62.100 0.061 0.000 1.005 5 T CB 1.930 70.890 68.868 0.153 0.000 1.420 5 T HN 0.740 nan 8.240 nan 0.000 0.503 6 T N 0.860 115.399 114.554 -0.025 0.000 2.916 6 T HA 0.728 5.078 4.350 -0.000 0.000 0.305 6 T C -1.352 173.251 174.700 -0.161 0.000 1.119 6 T CA -0.552 61.505 62.100 -0.072 0.000 1.008 6 T CB 1.751 70.604 68.868 -0.026 0.000 1.129 6 T HN 0.478 nan 8.240 nan 0.000 0.480 7 V N 3.103 122.890 119.914 -0.212 0.000 2.888 7 V HA 0.498 4.618 4.120 -0.000 0.000 0.309 7 V C -2.576 173.458 176.094 -0.099 0.000 1.114 7 V CA -2.295 59.837 62.300 -0.280 0.000 0.940 7 V CB 2.333 33.808 31.823 -0.579 0.000 1.021 7 V HN 0.634 nan 8.190 nan 0.000 0.426 8 P HA 0.116 nan 4.420 nan 0.000 0.272 8 P C -0.489 176.808 177.300 -0.005 0.000 1.223 8 P CA -0.127 62.971 63.100 -0.002 0.000 0.784 8 P CB 0.404 32.125 31.700 0.035 0.000 0.923 9 N N 1.687 120.381 118.700 -0.010 0.000 2.605 9 N HA 0.231 4.971 4.740 -0.000 0.000 0.258 9 N C -1.417 174.118 175.510 0.042 0.000 1.156 9 N CA -0.111 52.948 53.050 0.015 0.000 1.008 9 N CB -0.045 38.458 38.487 0.026 0.000 1.354 9 N HN 0.054 nan 8.380 nan 0.000 0.509 10 V N 4.062 124.003 119.914 0.045 0.000 2.668 10 V HA 0.379 4.499 4.120 -0.000 0.000 0.304 10 V C -2.312 173.814 176.094 0.053 0.000 1.071 10 V CA -1.510 60.824 62.300 0.056 0.000 0.894 10 V CB 2.055 33.913 31.823 0.059 0.000 1.008 10 V HN 0.495 nan 8.190 nan 0.000 0.425 11 P HA 0.237 nan 4.420 nan 0.000 0.274 11 P C 0.095 177.420 177.300 0.041 0.000 1.231 11 P CA 0.134 63.259 63.100 0.042 0.000 0.790 11 P CB 0.401 32.124 31.700 0.038 0.000 0.951 12 Q N -0.973 118.849 119.800 0.037 0.000 2.468 12 Q HA -0.221 4.119 4.340 -0.000 0.000 0.256 12 Q C -0.255 175.771 176.000 0.043 0.000 0.984 12 Q CA 0.963 56.786 55.803 0.034 0.000 1.110 12 Q CB -1.925 26.828 28.738 0.025 0.000 1.527 12 Q HN 0.552 nan 8.270 nan 0.000 0.535 13 I N 1.189 121.793 120.570 0.057 0.000 2.354 13 I HA 0.302 4.472 4.170 -0.000 0.000 0.286 13 I C -2.252 173.919 176.117 0.090 0.000 1.007 13 I CA -2.285 59.055 61.300 0.066 0.000 1.167 13 I CB 1.566 39.610 38.000 0.073 0.000 1.320 13 I HN -0.246 nan 8.210 nan 0.000 0.458 14 P HA 0.046 nan 4.420 nan 0.000 0.267 14 P C -1.759 175.606 177.300 0.110 0.000 1.205 14 P CA 0.462 63.612 63.100 0.083 0.000 0.765 14 P CB 0.170 31.898 31.700 0.046 0.000 0.828 15 Y N 3.156 123.471 120.300 0.024 0.000 2.429 15 Y HA 0.515 5.065 4.550 -0.000 0.000 0.342 15 Y C -0.313 175.602 175.900 0.025 0.000 1.004 15 Y CA -0.654 57.461 58.100 0.024 0.000 1.075 15 Y CB 1.853 40.329 38.460 0.026 0.000 1.214 15 Y HN 0.208 nan 8.280 nan 0.000 0.455 16 K N 4.038 124.078 120.400 -0.599 0.000 2.427 16 K HA 0.835 5.155 4.320 -0.000 0.000 0.252 16 K C -1.631 174.757 176.600 -0.353 0.000 0.931 16 K CA -0.909 55.220 56.287 -0.263 0.000 0.793 16 K CB 2.097 34.488 32.500 -0.181 0.000 1.211 16 K HN 0.649 nan 8.250 nan 0.000 0.426 17 A N 2.884 125.707 122.820 0.005 0.000 2.371 17 A HA 0.605 4.925 4.320 -0.000 0.000 0.311 17 A C -1.548 176.047 177.584 0.017 0.000 1.068 17 A CA -0.725 51.363 52.037 0.085 0.000 0.744 17 A CB 1.121 20.254 19.000 0.221 0.000 1.239 17 A HN 0.585 nan 8.150 nan 0.000 0.435 18 L N 4.462 125.701 121.223 0.026 0.000 2.294 18 L HA 0.648 4.988 4.340 -0.000 0.000 0.283 18 L C -0.712 176.183 176.870 0.042 0.000 1.015 18 L CA -0.469 54.386 54.840 0.026 0.000 0.831 18 L CB 0.959 43.036 42.059 0.031 0.000 1.217 18 L HN 0.683 nan 8.230 nan 0.000 0.420 19 V N 3.535 123.455 119.914 0.010 0.000 2.347 19 V HA 0.691 4.811 4.120 -0.000 0.000 0.280 19 V C -0.418 175.760 176.094 0.139 0.000 1.021 19 V CA -0.500 61.833 62.300 0.055 0.000 0.847 19 V CB 1.336 33.111 31.823 -0.079 0.000 0.990 19 V HN 0.877 nan 8.190 nan 0.000 0.444 20 E N 3.988 124.269 120.200 0.136 0.000 2.246 20 E HA 0.845 5.195 4.350 -0.000 0.000 0.266 20 E C -0.852 175.801 176.600 0.088 0.000 0.880 20 E CA -1.103 55.368 56.400 0.118 0.000 0.762 20 E CB 2.809 32.562 29.700 0.087 0.000 1.180 20 E HN 0.694 nan 8.360 nan 0.000 0.416 21 R N 2.482 123.031 120.500 0.081 0.000 2.680 21 R HA 0.667 5.007 4.340 -0.000 0.000 0.269 21 R C -0.833 175.536 176.300 0.114 0.000 1.026 21 R CA 0.555 56.667 56.100 0.020 0.000 0.889 21 R CB 1.554 31.770 30.300 -0.139 0.000 1.241 21 R HN 1.014 nan 8.270 nan 0.000 0.463 22 A N 1.169 124.025 122.820 0.060 0.000 6.048 22 A HA -0.201 4.119 4.320 -0.000 0.000 0.289 22 A C 1.269 178.873 177.584 0.034 0.000 1.956 22 A CA 1.257 53.346 52.037 0.086 0.000 0.733 22 A CB -1.851 17.291 19.000 0.235 0.000 1.204 22 A HN 1.486 nan 8.150 nan 0.000 0.387 23 G N -2.242 106.466 108.800 -0.153 0.000 2.501 23 G HA2 0.135 4.095 3.960 -0.000 0.000 0.220 23 G HA3 0.135 4.095 3.960 -0.000 0.000 0.220 23 G C 0.530 175.233 174.900 -0.328 0.000 1.114 23 G CA 1.472 46.394 45.100 -0.298 0.000 0.757 23 G HN 0.750 nan 8.290 nan 0.000 0.559 24 Y N 0.717 121.004 120.300 -0.022 0.000 2.359 24 Y HA 0.482 5.032 4.550 -0.000 0.000 0.330 24 Y C 0.936 176.855 175.900 0.032 0.000 1.143 24 Y CA -0.967 57.133 58.100 0.001 0.000 1.318 24 Y CB 0.616 39.044 38.460 -0.053 0.000 1.234 24 Y HN 0.150 nan 8.280 nan 0.000 0.522 25 A N 5.311 128.245 122.820 0.190 0.000 2.498 25 A HA 0.278 4.598 4.320 -0.000 0.000 0.239 25 A C -2.233 175.460 177.584 0.182 0.000 1.068 25 A CA -1.221 50.902 52.037 0.142 0.000 0.766 25 A CB -0.521 18.548 19.000 0.115 0.000 1.003 25 A HN 0.513 nan 8.150 nan 0.000 0.497 26 P HA 0.335 nan 4.420 nan 0.000 0.270 26 P C -0.766 176.625 177.300 0.152 0.000 1.223 26 P CA -0.096 63.090 63.100 0.143 0.000 0.785 26 P CB 0.446 32.205 31.700 0.097 0.000 0.923 27 L N 2.293 123.610 121.223 0.156 0.000 2.381 27 L HA 0.591 4.931 4.340 -0.000 0.000 0.268 27 L C -0.971 175.945 176.870 0.077 0.000 0.997 27 L CA -0.579 54.341 54.840 0.133 0.000 0.818 27 L CB 1.825 43.981 42.059 0.162 0.000 1.310 27 L HN 0.160 nan 8.230 nan 0.000 0.416 28 N N 3.854 122.596 118.700 0.071 0.000 2.476 28 N HA 0.382 5.122 4.740 -0.000 0.000 0.257 28 N C -1.704 173.847 175.510 0.068 0.000 0.970 28 N CA -0.313 52.767 53.050 0.050 0.000 0.938 28 N CB 1.174 39.688 38.487 0.044 0.000 1.144 28 N HN 0.641 nan 8.380 nan 0.000 0.500 29 L N 3.082 124.329 121.223 0.040 0.000 2.280 29 L HA 0.503 4.843 4.340 -0.000 0.000 0.287 29 L C -0.481 176.456 176.870 0.112 0.000 1.023 29 L CA -0.177 54.703 54.840 0.066 0.000 0.819 29 L CB 0.770 42.802 42.059 -0.045 0.000 1.212 29 L HN 0.459 nan 8.230 nan 0.000 0.420 30 E N 6.178 126.457 120.200 0.131 0.000 2.165 30 E HA 0.513 4.863 4.350 -0.000 0.000 0.266 30 E C -1.186 175.506 176.600 0.153 0.000 0.889 30 E CA -0.378 56.113 56.400 0.152 0.000 0.756 30 E CB 2.592 32.352 29.700 0.101 0.000 1.131 30 E HN 0.572 nan 8.360 nan 0.000 0.411 31 I N 2.149 122.831 120.570 0.188 0.000 2.571 31 I HA 0.308 4.478 4.170 -0.000 0.000 0.289 31 I C -1.382 174.803 176.117 0.113 0.000 1.115 31 I CA -0.178 61.191 61.300 0.116 0.000 1.045 31 I CB 1.902 39.938 38.000 0.060 0.000 1.238 31 I HN 0.398 nan 8.210 nan 0.000 0.424 32 T N 6.553 121.164 114.554 0.095 0.000 2.848 32 T HA 0.361 4.711 4.350 -0.000 0.000 0.285 32 T C -0.517 174.216 174.700 0.056 0.000 0.995 32 T CA -0.487 61.664 62.100 0.085 0.000 0.970 32 T CB 1.775 70.696 68.868 0.089 0.000 0.976 32 T HN 0.431 nan 8.240 nan 0.000 0.441 33 V N 3.046 122.984 119.914 0.040 0.000 2.521 33 V HA 0.248 4.368 4.120 -0.000 0.000 0.286 33 V C 1.228 177.340 176.094 0.031 0.000 1.034 33 V CA -0.385 61.934 62.300 0.031 0.000 1.045 33 V CB 0.400 32.237 31.823 0.023 0.000 0.974 33 V HN 0.801 nan 8.190 nan 0.000 0.480 34 M N 3.410 123.025 119.600 0.025 0.000 2.200 34 M HA 0.103 4.583 4.480 -0.000 0.000 0.265 34 M C 0.799 177.101 176.300 0.004 0.000 1.066 34 M CA 1.488 56.791 55.300 0.006 0.000 1.127 34 M CB -0.643 31.945 32.600 -0.019 0.000 1.379 34 M HN 1.170 nan 8.290 nan 0.000 0.420 35 S N -1.480 114.226 115.700 0.010 0.000 2.658 35 S HA 0.381 4.851 4.470 -0.000 0.000 0.312 35 S C -0.627 173.985 174.600 0.020 0.000 1.006 35 S CA -1.025 57.184 58.200 0.015 0.000 0.855 35 S CB 0.951 64.154 63.200 0.005 0.000 1.053 35 S HN 0.099 nan 8.310 nan 0.000 0.455 36 S N 1.677 117.399 115.700 0.035 0.000 2.671 36 S HA 0.809 5.279 4.470 -0.000 0.000 0.272 36 S C -0.724 173.904 174.600 0.046 0.000 1.174 36 S CA -0.808 57.418 58.200 0.043 0.000 1.004 36 S CB 0.322 63.560 63.200 0.064 0.000 1.077 36 S HN 0.786 nan 8.310 nan 0.000 0.553 37 E N 0.836 121.070 120.200 0.057 0.000 2.670 37 E HA 0.148 4.498 4.350 -0.000 0.000 0.349 37 E C -1.853 174.797 176.600 0.083 0.000 0.918 37 E CA -0.264 56.175 56.400 0.065 0.000 0.774 37 E CB 1.403 31.129 29.700 0.044 0.000 1.409 37 E HN 0.303 nan 8.360 nan 0.000 0.397 38 V N 5.051 125.034 119.914 0.114 0.000 2.385 38 V HA 0.432 4.552 4.120 -0.000 0.000 0.269 38 V C -0.363 175.800 176.094 0.115 0.000 1.043 38 V CA -0.407 61.969 62.300 0.127 0.000 0.906 38 V CB 0.685 32.603 31.823 0.157 0.000 0.995 38 V HN 0.586 nan 8.190 nan 0.000 0.467 39 L N 9.725 130.985 121.223 0.061 0.000 2.316 39 L HA 0.660 5.000 4.340 -0.000 0.000 0.280 39 L C -2.499 174.350 176.870 -0.035 0.000 1.006 39 L CA -1.830 53.005 54.840 -0.008 0.000 0.836 39 L CB 2.402 44.466 42.059 0.008 0.000 1.221 39 L HN 0.490 nan 8.230 nan 0.000 0.418 40 P HA 0.118 nan 4.420 nan 0.000 0.279 40 P C -0.991 176.262 177.300 -0.079 0.000 1.239 40 P CA -0.174 62.865 63.100 -0.102 0.000 0.789 40 P CB 1.407 32.991 31.700 -0.192 0.000 0.933 41 S N 1.833 117.529 115.700 -0.007 0.000 2.474 41 S HA 0.410 4.880 4.470 -0.000 0.000 0.276 41 S C 0.001 174.642 174.600 0.068 0.000 1.227 41 S CA -0.188 58.015 58.200 0.005 0.000 1.050 41 S CB -0.682 62.510 63.200 -0.014 0.000 0.939 41 S HN 0.525 nan 8.310 nan 0.000 0.490 42 T N 2.426 116.995 114.554 0.024 0.000 2.932 42 T HA 0.580 4.930 4.350 -0.000 0.000 0.289 42 T C -0.797 173.938 174.700 0.059 0.000 1.039 42 T CA -1.044 61.081 62.100 0.042 0.000 1.024 42 T CB 1.008 69.849 68.868 -0.045 0.000 1.090 42 T HN 0.638 nan 8.240 nan 0.000 0.496 43 N N 1.043 119.788 118.700 0.075 0.000 2.461 43 N HA 0.242 4.982 4.740 -0.000 0.000 0.284 43 N C -1.037 174.475 175.510 0.003 0.000 1.049 43 N CA -0.706 52.374 53.050 0.050 0.000 0.889 43 N CB 1.958 40.512 38.487 0.111 0.000 1.365 43 N HN 0.582 nan 8.380 nan 0.000 0.499 44 Q N 1.426 121.208 119.800 -0.031 0.000 2.244 44 Q HA -0.059 4.281 4.340 -0.000 0.000 0.278 44 Q C 0.538 176.482 176.000 -0.093 0.000 1.093 44 Q CA 0.397 56.154 55.803 -0.078 0.000 0.916 44 Q CB 1.061 29.761 28.738 -0.063 0.000 1.159 44 Q HN 0.586 nan 8.270 nan 0.000 0.384 45 E N 3.284 123.375 120.200 -0.182 0.000 2.051 45 E HA -0.086 4.264 4.350 -0.000 0.000 0.189 45 E C -0.522 176.029 176.600 -0.083 0.000 0.979 45 E CA 1.310 57.624 56.400 -0.144 0.000 0.803 45 E CB 0.379 29.945 29.700 -0.223 0.000 0.761 45 E HN 0.588 nan 8.360 nan 0.000 0.451 46 Y N -3.427 116.796 120.300 -0.127 0.000 2.895 46 Y HA 0.514 5.064 4.550 -0.000 0.000 0.339 46 Y C -1.210 174.648 175.900 -0.069 0.000 1.363 46 Y CA -1.635 56.430 58.100 -0.058 0.000 1.085 46 Y CB 0.680 39.210 38.460 0.117 0.000 1.500 46 Y HN -0.273 nan 8.280 nan 0.000 0.442 47 I N 0.985 121.774 120.570 0.364 0.000 2.828 47 I HA 0.671 4.841 4.170 -0.000 0.000 0.302 47 I C -0.617 175.583 176.117 0.139 0.000 1.101 47 I CA -0.537 60.883 61.300 0.199 0.000 1.031 47 I CB 1.880 39.927 38.000 0.078 0.000 1.231 47 I HN 0.853 nan 8.210 nan 0.000 0.427 48 T N 3.398 117.951 114.554 -0.001 0.000 2.900 48 T HA 0.790 5.140 4.350 -0.000 0.000 0.303 48 T C -1.032 173.444 174.700 -0.375 0.000 1.142 48 T CA -0.043 61.935 62.100 -0.204 0.000 1.007 48 T CB 1.229 69.837 68.868 -0.434 0.000 1.156 48 T HN 0.783 nan 8.240 nan 0.000 0.490 49 c N 1.554 119.859 118.600 -0.493 0.000 3.276 49 c HA 0.624 5.194 4.570 -0.000 0.000 0.370 49 c C -0.736 173.126 174.090 -0.380 0.000 1.624 49 c CA -1.093 54.709 56.329 -0.877 0.000 1.179 49 c CB 1.828 44.072 42.510 -0.443 0.000 1.909 49 c HN 1.067 nan 8.230 nan 0.000 0.434 50 K N 0.425 120.700 120.400 -0.208 0.000 2.154 50 K HA 0.613 4.933 4.320 -0.000 0.000 0.264 50 K C -0.802 175.822 176.600 0.041 0.000 1.008 50 K CA -0.107 56.212 56.287 0.052 0.000 0.937 50 K CB 0.524 33.040 32.500 0.026 0.000 1.002 50 K HN 0.516 nan 8.250 nan 0.000 0.469 51 F N -0.762 119.179 119.950 -0.015 0.000 2.518 51 F HA 0.566 5.093 4.527 -0.000 0.000 0.338 51 F C -0.196 175.593 175.800 -0.018 0.000 1.065 51 F CA -1.022 56.961 58.000 -0.029 0.000 1.012 51 F CB 1.139 40.121 39.000 -0.030 0.000 1.297 51 F HN 0.315 nan 8.300 nan 0.000 0.489 52 T N 0.193 114.789 114.554 0.070 0.000 2.848 52 T HA 0.482 4.832 4.350 -0.000 0.000 0.285 52 T C -0.929 173.809 174.700 0.063 0.000 0.995 52 T CA -0.360 61.721 62.100 -0.032 0.000 0.970 52 T CB 0.796 69.645 68.868 -0.032 0.000 0.976 52 T HN 0.839 nan 8.240 nan 0.000 0.441 53 T N 3.686 118.244 114.554 0.006 0.000 2.856 53 T HA 0.512 4.862 4.350 -0.000 0.000 0.292 53 T C -0.480 174.106 174.700 -0.190 0.000 0.980 53 T CA -0.426 61.643 62.100 -0.052 0.000 1.091 53 T CB 1.283 70.101 68.868 -0.083 0.000 0.936 53 T HN 0.489 nan 8.240 nan 0.000 0.503 54 V N 4.801 124.489 119.914 -0.375 0.000 2.409 54 V HA 0.609 4.729 4.120 -0.000 0.000 0.291 54 V C -1.002 174.804 176.094 -0.479 0.000 1.020 54 V CA -0.473 61.547 62.300 -0.466 0.000 0.848 54 V CB 1.472 32.868 31.823 -0.711 0.000 0.990 54 V HN 0.716 nan 8.190 nan 0.000 0.430 55 V N 8.821 128.574 119.914 -0.268 0.000 2.443 55 V HA 0.486 4.606 4.120 -0.000 0.000 0.293 55 V C -2.047 173.999 176.094 -0.080 0.000 1.021 55 V CA -1.272 60.920 62.300 -0.178 0.000 0.848 55 V CB 1.533 33.288 31.823 -0.114 0.000 0.998 55 V HN 0.809 nan 8.190 nan 0.000 0.424 56 P HA 0.316 nan 4.420 nan 0.000 0.275 56 P C -0.082 177.230 177.300 0.021 0.000 1.270 56 P CA -0.270 62.838 63.100 0.012 0.000 0.791 56 P CB 0.453 32.190 31.700 0.062 0.000 1.089 57 S N 0.939 116.656 115.700 0.028 0.000 2.565 57 S HA 0.310 4.780 4.470 -0.000 0.000 0.276 57 S C -2.112 172.507 174.600 0.032 0.000 1.326 57 S CA -0.641 57.575 58.200 0.027 0.000 1.045 57 S CB -0.374 62.839 63.200 0.022 0.000 0.918 57 S HN 0.321 nan 8.310 nan 0.000 0.505 58 P HA 0.238 nan 4.420 nan 0.000 0.272 58 P C -0.800 176.519 177.300 0.032 0.000 1.223 58 P CA -0.374 62.743 63.100 0.029 0.000 0.784 58 P CB 0.428 32.137 31.700 0.015 0.000 0.923 59 K N 3.597 124.025 120.400 0.046 0.000 2.404 59 K HA 0.323 4.643 4.320 -0.000 0.000 0.257 59 K C -0.042 176.589 176.600 0.052 0.000 1.026 59 K CA -0.581 55.733 56.287 0.044 0.000 0.951 59 K CB 0.569 33.100 32.500 0.051 0.000 1.203 59 K HN 0.425 nan 8.250 nan 0.000 0.446 60 I N -0.588 120.004 120.570 0.037 0.000 2.428 60 I HA 0.524 4.694 4.170 -0.000 0.000 0.296 60 I C -0.448 175.691 176.117 0.037 0.000 0.985 60 I CA -0.534 60.794 61.300 0.047 0.000 1.260 60 I CB 1.093 39.097 38.000 0.007 0.000 1.389 60 I HN 0.432 nan 8.210 nan 0.000 0.484 61 K N 5.873 126.302 120.400 0.049 0.000 2.652 61 K HA 0.444 4.764 4.320 -0.000 0.000 0.249 61 K C -1.604 175.019 176.600 0.039 0.000 0.986 61 K CA -0.392 55.917 56.287 0.037 0.000 0.867 61 K CB 1.398 33.919 32.500 0.035 0.000 1.201 61 K HN 0.863 nan 8.250 nan 0.000 0.450 62 c N 2.974 121.595 118.600 0.034 0.000 2.632 62 c HA 0.140 4.710 4.570 -0.000 0.000 0.415 62 c C 0.753 174.871 174.090 0.046 0.000 1.332 62 c CA -0.528 55.825 56.329 0.040 0.000 1.874 62 c CB -1.033 41.510 42.510 0.054 0.000 2.596 62 c HN 1.042 nan 8.230 nan 0.000 0.590 63 c N 2.984 121.609 118.600 0.042 0.000 4.167 63 c HA 0.083 4.653 4.570 -0.000 0.000 0.302 63 c C 0.865 174.977 174.090 0.037 0.000 1.384 63 c CA 0.617 56.975 56.329 0.050 0.000 2.041 63 c CB -2.839 39.733 42.510 0.104 0.000 1.303 63 c HN 1.379 nan 8.230 nan 0.000 0.718 64 G N -0.748 108.068 108.800 0.027 0.000 2.677 64 G HA2 0.643 4.603 3.960 -0.000 0.000 0.291 64 G HA3 0.643 4.603 3.960 -0.000 0.000 0.291 64 G C -1.270 173.642 174.900 0.020 0.000 1.435 64 G CA 0.382 45.496 45.100 0.023 0.000 0.826 64 G HN 0.761 nan 8.290 nan 0.000 0.491 65 S N -0.390 115.321 115.700 0.017 0.000 2.437 65 S HA 0.699 5.169 4.470 -0.000 0.000 0.305 65 S C -0.294 174.317 174.600 0.020 0.000 1.109 65 S CA -0.563 57.646 58.200 0.015 0.000 1.099 65 S CB 0.531 63.736 63.200 0.008 0.000 1.004 65 S HN 0.431 nan 8.310 nan 0.000 0.475 66 L N 3.503 124.741 121.223 0.026 0.000 2.416 66 L HA 0.703 5.043 4.340 -0.000 0.000 0.263 66 L C 0.190 177.075 176.870 0.025 0.000 1.065 66 L CA -0.109 54.750 54.840 0.032 0.000 0.798 66 L CB 1.039 43.126 42.059 0.048 0.000 1.267 66 L HN 0.776 nan 8.230 nan 0.000 0.467 67 E N -0.282 119.936 120.200 0.030 0.000 2.531 67 E HA 0.275 4.625 4.350 -0.000 0.000 0.323 67 E C -1.477 175.147 176.600 0.039 0.000 0.908 67 E CA -0.554 55.861 56.400 0.025 0.000 0.792 67 E CB 1.005 30.714 29.700 0.015 0.000 1.360 67 E HN 0.768 nan 8.360 nan 0.000 0.394 68 c N 2.374 121.004 118.600 0.050 0.000 2.539 68 c HA 0.577 5.147 4.570 -0.000 0.000 0.392 68 c C 0.418 174.558 174.090 0.083 0.000 1.269 68 c CA -0.604 55.775 56.329 0.084 0.000 2.250 68 c CB 0.648 43.227 42.510 0.116 0.000 2.584 68 c HN 0.829 nan 8.230 nan 0.000 0.589 69 Q N 1.902 121.759 119.800 0.095 0.000 2.215 69 Q HA 0.585 4.925 4.340 -0.000 0.000 0.256 69 Q C -2.406 173.659 176.000 0.109 0.000 0.972 69 Q CA -1.238 54.606 55.803 0.070 0.000 0.889 69 Q CB 1.209 29.966 28.738 0.030 0.000 1.281 69 Q HN 0.633 nan 8.270 nan 0.000 0.456 70 P HA 0.227 nan 4.420 nan 0.000 0.272 70 P C -1.740 175.519 177.300 -0.068 0.000 1.223 70 P CA -0.077 63.077 63.100 0.089 0.000 0.784 70 P CB 0.989 32.721 31.700 0.053 0.000 0.923 71 A N 1.256 123.929 122.820 -0.244 0.000 2.475 71 A HA 0.624 4.944 4.320 -0.000 0.000 0.301 71 A C 0.923 178.289 177.584 -0.363 0.000 1.059 71 A CA -0.090 51.630 52.037 -0.530 0.000 0.710 71 A CB 1.395 19.642 19.000 -1.255 0.000 1.288 71 A HN 0.428 nan 8.150 nan 0.000 0.408 72 A N 0.590 123.208 122.820 -0.337 0.000 2.019 72 A HA 0.050 4.370 4.320 -0.000 0.000 0.219 72 A C 0.929 178.342 177.584 -0.284 0.000 1.164 72 A CA 1.294 53.159 52.037 -0.286 0.000 0.644 72 A CB -1.029 17.774 19.000 -0.329 0.000 0.805 72 A HN 0.926 nan 8.150 nan 0.000 0.449 73 H N -0.666 118.196 119.070 -0.347 0.000 2.983 73 H HA 0.320 4.876 4.556 -0.000 0.000 0.361 73 H C 0.798 176.081 175.328 -0.075 0.000 1.145 73 H CA 0.552 56.409 56.048 -0.318 0.000 1.404 73 H CB 0.403 29.723 29.762 -0.737 0.000 1.356 73 H HN 0.391 nan 8.280 nan 0.000 0.612 74 A N 1.980 124.881 122.820 0.134 0.000 2.404 74 A HA 0.228 4.548 4.320 -0.000 0.000 0.273 74 A C 0.493 178.161 177.584 0.141 0.000 1.144 74 A CA 0.015 52.112 52.037 0.100 0.000 0.806 74 A CB -0.216 18.820 19.000 0.060 0.000 1.080 74 A HN 0.951 nan 8.150 nan 0.000 0.509 75 D N 0.197 120.640 120.400 0.072 0.000 2.945 75 D HA -0.234 4.406 4.640 -0.000 0.000 0.225 75 D C -0.323 176.041 176.300 0.107 0.000 1.158 75 D CA 1.067 55.091 54.000 0.040 0.000 0.805 75 D CB -1.848 38.929 40.800 -0.037 0.000 1.098 75 D HN 0.690 nan 8.370 nan 0.000 0.426 76 Y N 1.078 121.410 120.300 0.053 0.000 2.721 76 Y HA 0.333 4.883 4.550 -0.000 0.000 0.329 76 Y C 0.484 176.409 175.900 0.042 0.000 1.211 76 Y CA 0.963 59.106 58.100 0.071 0.000 1.512 76 Y CB 0.519 39.003 38.460 0.040 0.000 1.249 76 Y HN 0.037 nan 8.280 nan 0.000 0.549 77 T N 6.010 120.183 114.554 -0.635 0.000 2.907 77 T HA 0.755 5.105 4.350 -0.000 0.000 0.292 77 T C -1.394 172.870 174.700 -0.727 0.000 1.043 77 T CA -0.057 61.730 62.100 -0.522 0.000 1.003 77 T CB 0.148 68.882 68.868 -0.223 0.000 1.084 77 T HN 1.023 nan 8.240 nan 0.000 0.483 78 c N 2.500 120.850 118.600 -0.416 0.000 3.302 78 c HA 0.896 5.466 4.570 -0.000 0.000 0.347 78 c C -1.595 172.437 174.090 -0.097 0.000 1.218 78 c CA -1.080 55.111 56.329 -0.230 0.000 1.234 78 c CB 0.590 42.991 42.510 -0.182 0.000 1.551 78 c HN 1.176 nan 8.230 nan 0.000 0.501 79 K N 1.928 122.326 120.400 -0.003 0.000 2.570 79 K HA 0.628 4.948 4.320 -0.000 0.000 0.256 79 K C -1.657 174.918 176.600 -0.041 0.000 0.939 79 K CA -0.453 55.776 56.287 -0.097 0.000 0.833 79 K CB 2.174 34.519 32.500 -0.258 0.000 1.318 79 K HN 0.819 nan 8.250 nan 0.000 0.433 80 V N 5.034 124.875 119.914 -0.122 0.000 2.432 80 V HA 0.441 4.561 4.120 -0.000 0.000 0.275 80 V C -0.383 175.614 176.094 -0.162 0.000 1.043 80 V CA -0.297 61.994 62.300 -0.015 0.000 0.925 80 V CB 0.341 32.156 31.823 -0.013 0.000 0.985 80 V HN 0.533 nan 8.190 nan 0.000 0.466 81 F N 2.124 122.048 119.950 -0.044 0.000 2.450 81 F HA 0.861 5.388 4.527 -0.000 0.000 0.328 81 F C 0.836 176.593 175.800 -0.072 0.000 1.068 81 F CA -0.457 57.502 58.000 -0.068 0.000 1.007 81 F CB 1.872 40.813 39.000 -0.098 0.000 1.251 81 F HN 0.592 nan 8.300 nan 0.000 0.492 82 G N -1.241 107.611 108.800 0.088 0.000 2.672 82 G HA2 0.473 4.433 3.960 -0.000 0.000 0.292 82 G HA3 0.473 4.433 3.960 -0.000 0.000 0.292 82 G C 0.095 174.973 174.900 -0.037 0.000 1.375 82 G CA -0.436 44.668 45.100 0.006 0.000 0.890 82 G HN 1.193 nan 8.290 nan 0.000 0.476 83 G N -1.303 107.447 108.800 -0.083 0.000 2.225 83 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.267 83 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.267 83 G C 1.243 176.032 174.900 -0.185 0.000 1.024 83 G CA 1.226 46.250 45.100 -0.127 0.000 0.784 83 G HN 1.902 nan 8.290 nan 0.000 0.507 84 V N -3.652 116.124 119.914 -0.231 0.000 2.229 84 V HA 0.190 4.310 4.120 -0.000 0.000 0.243 84 V C 1.199 176.818 176.094 -0.791 0.000 1.042 84 V CA 1.431 63.423 62.300 -0.513 0.000 1.000 84 V CB -0.584 30.931 31.823 -0.514 0.000 0.637 84 V HN 0.514 nan 8.190 nan 0.000 0.446 85 Y N 1.580 121.800 120.300 -0.133 0.000 2.426 85 Y HA 0.528 5.078 4.550 -0.000 0.000 0.325 85 Y C -1.571 174.149 175.900 -0.301 0.000 0.989 85 Y CA -2.512 55.493 58.100 -0.160 0.000 1.284 85 Y CB 1.254 39.641 38.460 -0.121 0.000 1.104 85 Y HN 0.067 nan 8.280 nan 0.000 0.481 86 P HA -0.214 nan 4.420 nan 0.000 0.214 86 P C -0.114 176.437 177.300 -1.249 0.000 1.169 86 P CA 1.910 64.606 63.100 -0.674 0.000 0.908 86 P CB 0.488 31.954 31.700 -0.389 0.000 0.791 87 F N -4.316 115.215 119.950 -0.698 0.000 3.084 87 F HA 0.345 4.872 4.527 -0.000 0.000 0.336 87 F C 2.053 177.488 175.800 -0.608 0.000 1.230 87 F CA -0.915 56.546 58.000 -0.897 0.000 0.993 87 F CB -0.593 37.261 39.000 -1.909 0.000 1.496 87 F HN -0.409 nan 8.300 nan 0.000 0.522 88 M N 0.108 119.585 119.600 -0.204 0.000 2.117 88 M HA -0.139 4.341 4.480 -0.000 0.000 0.262 88 M C 1.650 177.985 176.300 0.059 0.000 1.065 88 M CA 1.786 57.079 55.300 -0.012 0.000 1.114 88 M CB -0.751 31.917 32.600 0.113 0.000 1.361 88 M HN 0.694 nan 8.290 nan 0.000 0.408 89 W N -0.513 120.876 121.300 0.148 0.000 2.611 89 W HA 0.271 4.931 4.660 -0.000 0.000 0.251 89 W C 1.806 178.403 176.519 0.131 0.000 1.265 89 W CA 0.486 57.898 57.345 0.112 0.000 1.295 89 W CB -1.816 27.699 29.460 0.092 0.000 1.129 89 W HN 0.169 nan 8.180 nan 0.000 0.630 90 G N 0.976 109.711 108.800 -0.108 0.000 2.462 90 G HA2 0.116 4.076 3.960 -0.000 0.000 0.220 90 G HA3 0.116 4.076 3.960 -0.000 0.000 0.220 90 G C 1.644 176.639 174.900 0.159 0.000 1.121 90 G CA 1.321 46.412 45.100 -0.014 0.000 0.758 90 G HN 1.041 nan 8.290 nan 0.000 0.559 91 G N -1.188 107.642 108.800 0.049 0.000 2.316 91 G HA2 0.048 4.008 3.960 -0.000 0.000 0.203 91 G HA3 0.048 4.008 3.960 -0.000 0.000 0.203 91 G C 1.310 176.060 174.900 -0.250 0.000 0.999 91 G CA 0.960 46.035 45.100 -0.040 0.000 0.649 91 G HN 1.191 nan 8.290 nan 0.000 0.489 92 A N -0.039 122.589 122.820 -0.321 0.000 2.072 92 A HA 0.473 4.793 4.320 -0.000 0.000 0.216 92 A C 1.489 178.997 177.584 -0.127 0.000 1.156 92 A CA 2.006 53.856 52.037 -0.312 0.000 0.701 92 A CB -0.304 18.545 19.000 -0.251 0.000 0.816 92 A HN 1.220 nan 8.150 nan 0.000 0.458 93 Q N -1.788 117.973 119.800 -0.065 0.000 2.487 93 Q HA -0.186 4.154 4.340 -0.000 0.000 0.279 93 Q C -0.553 175.448 176.000 0.002 0.000 1.228 93 Q CA 0.368 56.165 55.803 -0.010 0.000 0.873 93 Q CB -2.654 26.083 28.738 -0.001 0.000 1.260 93 Q HN 0.665 nan 8.270 nan 0.000 0.471 94 c N -0.634 117.953 118.600 -0.022 0.000 2.351 94 c HA 0.452 5.022 4.570 -0.000 0.000 0.359 94 c C 1.607 175.713 174.090 0.027 0.000 1.193 94 c CA -0.544 55.789 56.329 0.007 0.000 2.270 94 c CB 0.437 42.932 42.510 -0.025 0.000 2.369 94 c HN 0.596 nan 8.230 nan 0.000 0.553 95 F N 2.299 122.227 119.950 -0.037 0.000 2.074 95 F HA 0.073 4.600 4.527 -0.000 0.000 0.290 95 F C 1.661 177.437 175.800 -0.040 0.000 1.118 95 F CA 0.645 58.641 58.000 -0.006 0.000 1.199 95 F CB -0.691 38.315 39.000 0.010 0.000 1.012 95 F HN 0.684 nan 8.300 nan 0.000 0.472 96 c N 2.003 120.417 118.600 -0.311 0.000 2.689 96 c HA 0.089 4.659 4.570 -0.000 0.000 0.409 96 c C 1.897 175.617 174.090 -0.617 0.000 1.293 96 c CA -0.672 55.372 56.329 -0.476 0.000 2.136 96 c CB 0.421 42.881 42.510 -0.083 0.000 2.719 96 c HN 0.633 nan 8.230 nan 0.000 0.644 97 D N 0.665 120.690 120.400 -0.626 0.000 2.097 97 D HA -0.112 4.528 4.640 -0.000 0.000 0.197 97 D C 1.902 177.868 176.300 -0.556 0.000 0.984 97 D CA 2.342 55.843 54.000 -0.831 0.000 0.826 97 D CB 0.138 40.693 40.800 -0.409 0.000 0.973 97 D HN 0.876 nan 8.370 nan 0.000 0.460 98 S N -1.886 113.631 115.700 -0.306 0.000 2.733 98 S HA 0.150 4.620 4.470 -0.000 0.000 0.270 98 S C 1.129 175.650 174.600 -0.131 0.000 1.062 98 S CA -0.479 57.596 58.200 -0.209 0.000 1.256 98 S CB 0.107 63.219 63.200 -0.147 0.000 1.187 98 S HN -0.091 nan 8.310 nan 0.000 0.666 99 E N 2.548 122.681 120.200 -0.111 0.000 2.401 99 E HA 0.077 4.427 4.350 -0.000 0.000 0.199 99 E C -0.130 176.450 176.600 -0.034 0.000 1.023 99 E CA 0.402 56.771 56.400 -0.051 0.000 0.859 99 E CB -0.478 29.211 29.700 -0.018 0.000 0.780 99 E HN 0.720 nan 8.360 nan 0.000 0.523 100 N N 0.376 119.045 118.700 -0.051 0.000 2.518 100 N HA 0.170 4.910 4.740 -0.000 0.000 0.266 100 N C -0.682 174.834 175.510 0.010 0.000 1.196 100 N CA 0.058 53.103 53.050 -0.009 0.000 0.947 100 N CB 0.948 39.437 38.487 0.002 0.000 1.098 100 N HN -0.019 nan 8.380 nan 0.000 0.450 101 S N 0.538 116.263 115.700 0.043 0.000 2.568 101 S HA 0.431 4.901 4.470 -0.000 0.000 0.293 101 S C -1.083 173.576 174.600 0.099 0.000 1.089 101 S CA -1.005 57.233 58.200 0.063 0.000 0.945 101 S CB 2.144 65.373 63.200 0.048 0.000 1.077 101 S HN 0.634 nan 8.310 nan 0.000 0.485 102 Q N 1.633 121.518 119.800 0.141 0.000 2.323 102 Q HA 0.516 4.856 4.340 -0.000 0.000 0.271 102 Q C -1.614 174.497 176.000 0.186 0.000 1.048 102 Q CA -0.606 55.283 55.803 0.144 0.000 0.792 102 Q CB 1.981 30.787 28.738 0.113 0.000 1.280 102 Q HN 0.897 nan 8.270 nan 0.000 0.441 103 M N 2.771 122.450 119.600 0.132 0.000 2.157 103 M HA 0.416 4.896 4.480 -0.000 0.000 0.354 103 M C -1.311 175.065 176.300 0.127 0.000 1.170 103 M CA 0.027 55.410 55.300 0.139 0.000 1.060 103 M CB 1.223 33.882 32.600 0.098 0.000 1.615 103 M HN 0.577 nan 8.290 nan 0.000 0.460 104 S N 4.002 119.806 115.700 0.173 0.000 2.568 104 S HA 0.729 5.199 4.470 -0.000 0.000 0.302 104 S C -1.358 173.289 174.600 0.078 0.000 1.082 104 S CA -0.822 57.444 58.200 0.110 0.000 1.009 104 S CB 1.848 65.110 63.200 0.104 0.000 1.069 104 S HN 0.776 nan 8.310 nan 0.000 0.500 105 E N -0.173 120.048 120.200 0.035 0.000 2.396 105 E HA 0.754 5.104 4.350 -0.000 0.000 0.280 105 E C -1.472 175.116 176.600 -0.020 0.000 1.065 105 E CA -1.341 55.046 56.400 -0.022 0.000 0.831 105 E CB 1.271 31.018 29.700 0.079 0.000 1.272 105 E HN 0.743 nan 8.360 nan 0.000 0.443 106 A N 0.440 123.232 122.820 -0.046 0.000 2.567 106 A HA 0.712 5.032 4.320 -0.000 0.000 0.291 106 A C -2.038 175.587 177.584 0.068 0.000 1.048 106 A CA -0.549 51.439 52.037 -0.081 0.000 0.661 106 A CB 0.842 19.685 19.000 -0.262 0.000 1.288 106 A HN 1.032 nan 8.150 nan 0.000 0.424 107 Y N -2.624 117.627 120.300 -0.082 0.000 2.764 107 Y HA 0.795 5.345 4.550 -0.000 0.000 0.331 107 Y C -1.122 174.767 175.900 -0.018 0.000 1.280 107 Y CA -1.533 56.558 58.100 -0.015 0.000 1.065 107 Y CB 0.657 39.180 38.460 0.105 0.000 1.319 107 Y HN 0.646 nan 8.280 nan 0.000 0.453 108 V N 1.226 121.244 119.914 0.173 0.000 2.555 108 V HA 0.521 4.641 4.120 -0.000 0.000 0.302 108 V C -0.661 175.542 176.094 0.181 0.000 1.038 108 V CA -0.686 61.668 62.300 0.091 0.000 0.887 108 V CB 1.488 33.279 31.823 -0.053 0.000 0.991 108 V HN 0.818 nan 8.190 nan 0.000 0.434 109 E N 3.066 123.357 120.200 0.152 0.000 2.277 109 E HA 0.579 4.929 4.350 -0.000 0.000 0.266 109 E C -1.114 175.562 176.600 0.128 0.000 0.901 109 E CA -0.858 55.632 56.400 0.149 0.000 0.782 109 E CB 1.932 31.706 29.700 0.125 0.000 1.228 109 E HN 0.591 nan 8.360 nan 0.000 0.424 110 L N 2.763 124.035 121.223 0.082 0.000 2.485 110 L HA 0.075 4.415 4.340 -0.000 0.000 0.275 110 L C 0.789 177.681 176.870 0.036 0.000 1.207 110 L CA -0.115 54.757 54.840 0.053 0.000 0.855 110 L CB 0.547 42.604 42.059 -0.004 0.000 1.114 110 L HN 0.633 nan 8.230 nan 0.000 0.485 111 S N 2.023 117.734 115.700 0.018 0.000 2.580 111 S HA 0.170 4.640 4.470 -0.000 0.000 0.266 111 S C 1.082 175.668 174.600 -0.024 0.000 1.354 111 S CA -0.158 58.032 58.200 -0.017 0.000 1.008 111 S CB 1.304 64.474 63.200 -0.049 0.000 0.898 111 S HN 0.698 nan 8.310 nan 0.000 0.555 112 A N 0.938 123.745 122.820 -0.022 0.000 1.898 112 A HA -0.032 4.288 4.320 -0.000 0.000 0.216 112 A C 1.663 179.234 177.584 -0.022 0.000 1.181 112 A CA 1.465 53.491 52.037 -0.019 0.000 0.620 112 A CB -1.043 17.950 19.000 -0.013 0.000 0.819 112 A HN 0.848 nan 8.150 nan 0.000 0.442 113 D N -0.868 119.521 120.400 -0.019 0.000 2.350 113 D HA -0.091 4.549 4.640 -0.000 0.000 0.216 113 D C 1.675 177.964 176.300 -0.019 0.000 0.968 113 D CA 0.700 54.696 54.000 -0.007 0.000 0.894 113 D CB -0.693 40.113 40.800 0.010 0.000 0.909 113 D HN 0.450 nan 8.370 nan 0.000 0.520 114 c N 0.848 119.416 118.600 -0.053 0.000 2.413 114 c HA -0.136 4.434 4.570 -0.000 0.000 0.276 114 c C 2.851 176.885 174.090 -0.093 0.000 1.236 114 c CA 1.430 57.704 56.329 -0.092 0.000 1.735 114 c CB -0.988 41.447 42.510 -0.125 0.000 2.031 114 c HN 0.387 nan 8.230 nan 0.000 0.474 115 A N -0.183 122.578 122.820 -0.098 0.000 1.940 115 A HA -0.121 4.199 4.320 -0.000 0.000 0.219 115 A C 2.312 179.890 177.584 -0.011 0.000 1.176 115 A CA 2.396 54.363 52.037 -0.118 0.000 0.631 115 A CB -0.853 18.099 19.000 -0.079 0.000 0.814 115 A HN 0.671 nan 8.150 nan 0.000 0.446 116 S N 0.121 115.834 115.700 0.022 0.000 2.349 116 S HA -0.074 4.396 4.470 -0.000 0.000 0.216 116 S C 0.680 175.347 174.600 0.113 0.000 1.033 116 S CA 1.189 59.423 58.200 0.057 0.000 1.021 116 S CB -0.311 62.914 63.200 0.041 0.000 0.968 116 S HN 0.884 nan 8.310 nan 0.000 0.426 117 D N 0.996 121.460 120.400 0.108 0.000 2.498 117 D HA 0.462 5.102 4.640 -0.000 0.000 0.247 117 D C -0.409 175.951 176.300 0.101 0.000 1.070 117 D CA -0.549 53.502 54.000 0.085 0.000 0.842 117 D CB 1.368 42.225 40.800 0.095 0.000 1.361 117 D HN 0.550 nan 8.370 nan 0.000 0.484 118 H N -1.081 117.894 119.070 -0.157 0.000 2.917 118 H HA 0.769 5.325 4.556 -0.000 0.000 0.269 118 H C -1.817 173.462 175.328 -0.082 0.000 1.488 118 H CA -1.106 54.825 56.048 -0.194 0.000 1.173 118 H CB 0.829 30.479 29.762 -0.186 0.000 1.868 118 H HN 0.656 nan 8.280 nan 0.000 0.600 119 A N 0.660 123.506 122.820 0.043 0.000 2.454 119 A HA 0.556 4.876 4.320 -0.000 0.000 0.302 119 A C -0.953 176.675 177.584 0.074 0.000 1.079 119 A CA -0.721 51.361 52.037 0.074 0.000 0.731 119 A CB 2.025 21.207 19.000 0.304 0.000 1.299 119 A HN 0.777 nan 8.150 nan 0.000 0.413 120 Q N 0.912 120.715 119.800 0.006 0.000 2.340 120 Q HA 0.753 5.093 4.340 -0.000 0.000 0.268 120 Q C -0.641 175.261 176.000 -0.163 0.000 1.031 120 Q CA -0.770 55.004 55.803 -0.049 0.000 0.804 120 Q CB 2.091 30.804 28.738 -0.041 0.000 1.286 120 Q HN 1.005 nan 8.270 nan 0.000 0.448 121 A N 4.385 126.901 122.820 -0.507 0.000 2.260 121 A HA 0.641 4.961 4.320 -0.000 0.000 0.308 121 A C -0.956 176.244 177.584 -0.640 0.000 1.254 121 A CA -0.620 50.858 52.037 -0.931 0.000 0.874 121 A CB 0.372 17.835 19.000 -2.563 0.000 1.153 121 A HN 0.882 nan 8.150 nan 0.000 0.527 122 I N 1.327 121.813 120.570 -0.140 0.000 3.206 122 I HA 0.531 4.701 4.170 -0.000 0.000 0.313 122 I C -0.821 175.374 176.117 0.129 0.000 1.103 122 I CA -0.943 60.341 61.300 -0.027 0.000 0.985 122 I CB 2.047 40.033 38.000 -0.023 0.000 1.240 122 I HN 0.394 nan 8.210 nan 0.000 0.464 123 K N 3.734 124.136 120.400 0.003 0.000 2.559 123 K HA 0.373 4.693 4.320 -0.000 0.000 0.249 123 K C -1.350 175.056 176.600 -0.323 0.000 0.958 123 K CA -0.531 55.643 56.287 -0.189 0.000 0.901 123 K CB 1.765 34.126 32.500 -0.231 0.000 1.124 123 K HN 0.298 nan 8.250 nan 0.000 0.437 124 V N 4.190 123.896 119.914 -0.346 0.000 2.508 124 V HA 0.089 4.209 4.120 -0.000 0.000 0.281 124 V C 0.145 176.008 176.094 -0.385 0.000 1.041 124 V CA -0.046 62.100 62.300 -0.256 0.000 1.016 124 V CB 0.060 31.802 31.823 -0.136 0.000 0.984 124 V HN 0.619 nan 8.190 nan 0.000 0.478 125 H N 0.880 119.866 119.070 -0.141 0.000 2.754 125 H HA 0.436 4.992 4.556 -0.000 0.000 0.352 125 H C 0.525 175.828 175.328 -0.042 0.000 1.213 125 H CA -0.319 55.678 56.048 -0.086 0.000 1.244 125 H CB 1.007 30.735 29.762 -0.057 0.000 1.843 125 H HN 0.710 nan 8.280 nan 0.000 0.587 126 T N 0.072 114.719 114.554 0.155 0.000 2.576 126 T HA 0.183 4.533 4.350 -0.000 0.000 0.251 126 T C 0.585 175.322 174.700 0.061 0.000 1.050 126 T CA -0.313 61.838 62.100 0.084 0.000 1.286 126 T CB -0.746 68.167 68.868 0.075 0.000 1.028 126 T HN 0.662 nan 8.240 nan 0.000 0.509 127 A N 3.459 126.308 122.820 0.048 0.000 2.346 127 A HA 0.742 5.062 4.320 -0.000 0.000 0.252 127 A C 0.667 178.283 177.584 0.053 0.000 1.089 127 A CA -0.318 51.745 52.037 0.045 0.000 0.797 127 A CB 0.154 19.188 19.000 0.056 0.000 1.047 127 A HN 1.638 nan 8.150 nan 0.000 0.494 128 A N 0.524 123.383 122.820 0.064 0.000 2.423 128 A HA 0.738 5.058 4.320 -0.000 0.000 0.304 128 A C -0.468 177.183 177.584 0.112 0.000 1.104 128 A CA -0.530 51.561 52.037 0.089 0.000 0.757 128 A CB 1.221 20.280 19.000 0.098 0.000 1.313 128 A HN 1.110 nan 8.150 nan 0.000 0.423 129 M N 1.675 121.354 119.600 0.132 0.000 2.364 129 M HA 0.420 4.900 4.480 -0.000 0.000 0.334 129 M C -0.061 176.304 176.300 0.108 0.000 1.107 129 M CA -0.491 54.876 55.300 0.112 0.000 0.988 129 M CB 1.465 34.123 32.600 0.097 0.000 1.673 129 M HN 0.862 nan 8.290 nan 0.000 0.441 130 K N 2.500 122.931 120.400 0.050 0.000 2.761 130 K HA 0.712 5.032 4.320 -0.000 0.000 0.286 130 K C -1.489 175.086 176.600 -0.041 0.000 1.019 130 K CA -0.685 55.575 56.287 -0.044 0.000 1.070 130 K CB 1.200 33.673 32.500 -0.046 0.000 1.387 130 K HN 0.570 nan 8.250 nan 0.000 0.509 131 V N -0.111 119.762 119.914 -0.069 0.000 2.776 131 V HA 0.171 4.291 4.120 -0.000 0.000 0.245 131 V C 0.061 176.141 176.094 -0.024 0.000 1.802 131 V CA -0.012 62.271 62.300 -0.029 0.000 0.847 131 V CB 1.133 32.946 31.823 -0.016 0.000 1.304 131 V HN 0.919 nan 8.190 nan 0.000 0.487 132 G N 5.053 113.856 108.800 0.005 0.000 2.848 132 G HA2 0.108 4.068 3.960 -0.000 0.000 0.208 132 G HA3 0.108 4.068 3.960 -0.000 0.000 0.208 132 G C 0.529 175.470 174.900 0.068 0.000 1.152 132 G CA 0.453 45.572 45.100 0.031 0.000 0.789 132 G HN 0.944 nan 8.290 nan 0.000 0.531 133 L N 0.863 122.116 121.223 0.049 0.000 2.667 133 L HA -0.017 4.323 4.340 -0.000 0.000 0.296 133 L C 0.698 177.626 176.870 0.097 0.000 1.252 133 L CA 0.483 55.356 54.840 0.055 0.000 0.891 133 L CB 0.225 42.300 42.059 0.027 0.000 1.141 133 L HN 0.197 nan 8.230 nan 0.000 0.501 134 R N 6.264 126.822 120.500 0.096 0.000 2.337 134 R HA 0.486 4.826 4.340 -0.000 0.000 0.319 134 R C -0.889 175.466 176.300 0.092 0.000 0.954 134 R CA -0.652 55.522 56.100 0.123 0.000 0.840 134 R CB 0.754 31.133 30.300 0.131 0.000 1.164 134 R HN 0.816 nan 8.270 nan 0.000 0.472 135 I N 4.655 125.275 120.570 0.083 0.000 2.577 135 I HA 0.506 4.676 4.170 -0.000 0.000 0.305 135 I C -1.155 175.026 176.117 0.106 0.000 0.986 135 I CA -0.797 60.557 61.300 0.090 0.000 1.189 135 I CB 1.748 39.799 38.000 0.085 0.000 1.355 135 I HN 0.376 nan 8.210 nan 0.000 0.476 136 V N 6.115 126.114 119.914 0.143 0.000 3.048 136 V HA 0.488 4.608 4.120 -0.000 0.000 0.303 136 V C -1.794 174.439 176.094 0.233 0.000 1.214 136 V CA -0.584 61.790 62.300 0.124 0.000 0.984 136 V CB 1.933 33.797 31.823 0.069 0.000 1.054 136 V HN 0.715 nan 8.190 nan 0.000 0.430 137 Y N 1.391 121.678 120.300 -0.022 0.000 2.264 137 Y HA 0.665 5.215 4.550 -0.000 0.000 0.315 137 Y C 0.147 176.026 175.900 -0.036 0.000 1.262 137 Y CA -0.042 58.038 58.100 -0.033 0.000 1.176 137 Y CB 0.823 39.247 38.460 -0.060 0.000 1.283 137 Y HN 1.559 nan 8.280 nan 0.000 0.405 138 G N 3.274 112.018 108.800 -0.094 0.000 2.889 138 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.308 138 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.308 138 G C -0.547 174.241 174.900 -0.187 0.000 1.248 138 G CA 0.589 45.597 45.100 -0.154 0.000 0.982 138 G HN 0.911 nan 8.290 nan 0.000 0.571 139 N N 1.212 119.737 118.700 -0.291 0.000 2.576 139 N HA 0.554 5.294 4.740 -0.000 0.000 0.269 139 N C -0.843 174.518 175.510 -0.249 0.000 1.058 139 N CA 0.582 53.511 53.050 -0.202 0.000 0.860 139 N CB 1.573 39.974 38.487 -0.142 0.000 1.249 139 N HN 0.748 nan 8.380 nan 0.000 0.525 140 T N 0.041 114.482 114.554 -0.189 0.000 4.200 140 T HA 0.083 4.433 4.350 -0.000 0.000 0.210 140 T C 0.470 175.135 174.700 -0.058 0.000 0.898 140 T CA -0.283 61.729 62.100 -0.147 0.000 1.549 140 T CB -0.460 68.287 68.868 -0.202 0.000 0.757 140 T HN 0.256 nan 8.240 nan 0.000 0.613 141 T N 1.658 116.193 114.554 -0.032 0.000 3.098 141 T HA 0.025 4.375 4.350 -0.000 0.000 0.266 141 T C 1.288 176.018 174.700 0.050 0.000 1.145 141 T CA 0.895 63.004 62.100 0.016 0.000 1.092 141 T CB -0.257 68.624 68.868 0.022 0.000 0.908 141 T HN 0.833 nan 8.240 nan 0.000 0.526 142 S N 2.406 118.105 115.700 -0.001 0.000 2.568 142 S HA 0.327 4.797 4.470 -0.000 0.000 0.282 142 S C -0.066 174.524 174.600 -0.017 0.000 1.338 142 S CA -0.977 57.189 58.200 -0.057 0.000 1.045 142 S CB -0.175 62.924 63.200 -0.168 0.000 0.873 142 S HN 0.391 nan 8.310 nan 0.000 0.516 143 F N 0.515 120.464 119.950 -0.003 0.000 2.483 143 F HA 0.870 5.397 4.527 -0.000 0.000 0.329 143 F C -0.753 175.042 175.800 -0.008 0.000 1.064 143 F CA -1.691 56.308 58.000 -0.003 0.000 0.986 143 F CB 0.792 39.789 39.000 -0.004 0.000 1.218 143 F HN 0.467 nan 8.300 nan 0.000 0.484 144 L N 2.625 123.903 121.223 0.092 0.000 2.543 144 L HA 0.276 4.616 4.340 -0.000 0.000 0.265 144 L C -1.369 175.537 176.870 0.061 0.000 0.945 144 L CA -0.868 53.965 54.840 -0.012 0.000 0.869 144 L CB 2.066 44.082 42.059 -0.071 0.000 1.294 144 L HN 0.645 nan 8.230 nan 0.000 0.405 145 D N 2.842 123.275 120.400 0.055 0.000 2.345 145 D HA 0.499 5.139 4.640 -0.000 0.000 0.247 145 D C -0.131 176.102 176.300 -0.111 0.000 1.108 145 D CA 0.269 54.257 54.000 -0.019 0.000 0.894 145 D CB 2.395 43.172 40.800 -0.039 0.000 1.203 145 D HN 0.295 nan 8.370 nan 0.000 0.430 146 V N -0.553 119.252 119.914 -0.181 0.000 3.258 146 V HA 0.465 4.585 4.120 -0.000 0.000 0.299 146 V C -1.632 174.262 176.094 -0.334 0.000 1.376 146 V CA -1.026 61.141 62.300 -0.223 0.000 1.063 146 V CB 1.180 32.970 31.823 -0.055 0.000 1.103 146 V HN 0.337 nan 8.190 nan 0.000 0.451 147 Y N 0.499 120.811 120.300 0.019 0.000 2.308 147 Y HA 0.648 5.198 4.550 -0.000 0.000 0.329 147 Y C 0.637 176.547 175.900 0.017 0.000 1.111 147 Y CA -0.533 57.578 58.100 0.019 0.000 1.179 147 Y CB 1.765 40.234 38.460 0.014 0.000 1.201 147 Y HN 0.471 nan 8.280 nan 0.000 0.483 148 V N 5.418 125.426 119.914 0.157 0.000 2.184 148 V HA 0.210 4.330 4.120 -0.000 0.000 0.262 148 V C -0.421 175.731 176.094 0.098 0.000 1.209 148 V CA -0.488 61.869 62.300 0.096 0.000 1.070 148 V CB -1.323 30.540 31.823 0.066 0.000 1.244 148 V HN 0.820 nan 8.190 nan 0.000 0.477 149 N N 1.836 120.594 118.700 0.097 0.000 2.509 149 N HA 0.356 5.096 4.740 -0.000 0.000 0.280 149 N C 1.062 176.600 175.510 0.046 0.000 1.306 149 N CA -0.174 52.915 53.050 0.066 0.000 0.782 149 N CB 1.896 40.416 38.487 0.054 0.000 1.493 149 N HN 0.156 nan 8.380 nan 0.000 0.498 150 G N -0.306 108.512 108.800 0.030 0.000 2.448 150 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.219 150 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.219 150 G C 1.014 175.925 174.900 0.019 0.000 1.127 150 G CA 1.051 46.163 45.100 0.021 0.000 0.766 150 G HN 0.333 nan 8.290 nan 0.000 0.552 151 V N 0.664 120.588 119.914 0.017 0.000 2.283 151 V HA 0.000 4.120 4.120 -0.000 0.000 0.239 151 V C 1.687 177.795 176.094 0.023 0.000 1.035 151 V CA 1.248 63.555 62.300 0.012 0.000 1.018 151 V CB -0.939 30.882 31.823 -0.004 0.000 0.658 151 V HN 0.195 nan 8.190 nan 0.000 0.459 152 T N 4.130 118.708 114.554 0.040 0.000 2.778 152 T HA 0.097 4.447 4.350 -0.000 0.000 0.282 152 T C -2.038 172.701 174.700 0.065 0.000 0.983 152 T CA -0.281 61.860 62.100 0.068 0.000 1.193 152 T CB 0.430 69.391 68.868 0.156 0.000 0.938 152 T HN 0.357 nan 8.240 nan 0.000 0.523 153 P HA 0.642 nan 4.420 nan 0.000 0.297 153 P C -0.253 177.071 177.300 0.039 0.000 1.307 153 P CA -0.572 62.549 63.100 0.034 0.000 0.773 153 P CB 1.185 32.897 31.700 0.021 0.000 1.265 154 G N -1.093 107.721 108.800 0.022 0.000 2.476 154 G HA2 0.473 4.433 3.960 -0.000 0.000 0.309 154 G HA3 0.473 4.433 3.960 -0.000 0.000 0.309 154 G C -1.226 173.676 174.900 0.003 0.000 1.575 154 G CA -0.529 44.581 45.100 0.016 0.000 0.913 154 G HN 0.632 nan 8.290 nan 0.000 0.623 155 T N -1.218 113.335 114.554 -0.002 0.000 2.824 155 T HA 0.802 5.152 4.350 -0.000 0.000 0.280 155 T C -0.124 174.572 174.700 -0.007 0.000 0.995 155 T CA -0.801 61.296 62.100 -0.005 0.000 1.009 155 T CB 2.007 70.872 68.868 -0.006 0.000 0.955 155 T HN 1.158 nan 8.240 nan 0.000 0.452 156 S N 1.839 117.543 115.700 0.007 0.000 2.547 156 S HA 0.471 4.941 4.470 -0.000 0.000 0.281 156 S C -0.221 174.420 174.600 0.068 0.000 1.118 156 S CA -0.789 57.423 58.200 0.020 0.000 0.947 156 S CB 0.945 64.165 63.200 0.033 0.000 1.053 156 S HN 1.039 nan 8.310 nan 0.000 0.482 157 K N 2.863 123.291 120.400 0.046 0.000 3.071 157 K HA -0.186 4.134 4.320 -0.000 0.000 0.262 157 K C -0.620 176.031 176.600 0.085 0.000 0.977 157 K CA 1.154 57.478 56.287 0.062 0.000 0.721 157 K CB -1.557 30.994 32.500 0.085 0.000 1.293 157 K HN 0.854 nan 8.250 nan 0.000 0.475 158 D N -1.433 118.984 120.400 0.029 0.000 3.012 158 D HA -0.213 4.427 4.640 -0.000 0.000 0.222 158 D C -0.517 175.780 176.300 -0.006 0.000 1.167 158 D CA 1.719 55.724 54.000 0.007 0.000 0.854 158 D CB -0.805 39.995 40.800 0.000 0.000 1.107 158 D HN 0.436 nan 8.370 nan 0.000 0.421 159 L N -0.278 120.943 121.223 -0.003 0.000 2.362 159 L HA 0.364 4.704 4.340 -0.000 0.000 0.275 159 L C 0.718 177.564 176.870 -0.039 0.000 0.998 159 L CA -1.038 53.768 54.840 -0.056 0.000 0.820 159 L CB 1.763 43.743 42.059 -0.131 0.000 1.270 159 L HN -0.347 nan 8.230 nan 0.000 0.415 160 K N 2.350 122.727 120.400 -0.039 0.000 2.270 160 K HA 0.448 4.768 4.320 -0.000 0.000 0.276 160 K C -0.603 175.982 176.600 -0.024 0.000 1.023 160 K CA -0.221 56.053 56.287 -0.021 0.000 0.955 160 K CB 2.432 34.924 32.500 -0.012 0.000 0.975 160 K HN 0.334 nan 8.250 nan 0.000 0.471 161 V N 4.334 124.241 119.914 -0.011 0.000 2.789 161 V HA 0.516 4.636 4.120 -0.000 0.000 0.311 161 V C -1.450 174.647 176.094 0.004 0.000 1.073 161 V CA -0.893 61.401 62.300 -0.010 0.000 0.921 161 V CB 1.879 33.696 31.823 -0.011 0.000 1.009 161 V HN 0.517 nan 8.190 nan 0.000 0.426 162 I N 5.678 126.250 120.570 0.005 0.000 2.497 162 I HA 0.463 4.633 4.170 -0.000 0.000 0.284 162 I C 0.207 176.330 176.117 0.009 0.000 1.060 162 I CA -0.411 60.897 61.300 0.014 0.000 1.071 162 I CB 1.499 39.507 38.000 0.014 0.000 1.216 162 I HN 0.757 nan 8.210 nan 0.000 0.442 163 A N 5.620 128.449 122.820 0.015 0.000 2.506 163 A HA 0.659 4.979 4.320 -0.000 0.000 0.320 163 A C 0.886 178.480 177.584 0.017 0.000 1.424 163 A CA -0.156 51.885 52.037 0.006 0.000 1.044 163 A CB -0.114 18.888 19.000 0.004 0.000 1.140 163 A HN 0.850 nan 8.150 nan 0.000 0.538 164 G N 2.847 111.652 108.800 0.008 0.000 2.661 164 G HA2 0.381 4.341 3.960 -0.000 0.000 0.272 164 G HA3 0.381 4.341 3.960 -0.000 0.000 0.272 164 G C -2.195 172.717 174.900 0.020 0.000 1.296 164 G CA -0.928 44.181 45.100 0.013 0.000 0.998 164 G HN 0.569 nan 8.290 nan 0.000 0.553 165 P HA 0.019 nan 4.420 nan 0.000 0.264 165 P C 0.216 177.533 177.300 0.028 0.000 1.183 165 P CA 0.256 63.375 63.100 0.031 0.000 0.763 165 P CB 0.475 32.191 31.700 0.027 0.000 0.807 166 I N 2.147 122.744 120.570 0.044 0.000 2.752 166 I HA -0.130 4.040 4.170 -0.000 0.000 0.287 166 I C 2.102 178.238 176.117 0.030 0.000 1.188 166 I CA 0.407 61.732 61.300 0.043 0.000 1.427 166 I CB 0.186 38.238 38.000 0.087 0.000 1.365 166 I HN 0.428 nan 8.210 nan 0.000 0.585 167 S N 3.974 119.663 115.700 -0.018 0.000 2.465 167 S HA -0.008 4.462 4.470 -0.000 0.000 0.241 167 S C 0.632 175.226 174.600 -0.011 0.000 1.000 167 S CA 0.590 58.766 58.200 -0.041 0.000 0.964 167 S CB -0.179 62.957 63.200 -0.105 0.000 0.763 167 S HN 0.812 nan 8.310 nan 0.000 0.512 168 A N 0.791 123.650 122.820 0.065 0.000 2.583 168 A HA 0.724 5.044 4.320 -0.000 0.000 0.289 168 A C -0.611 177.146 177.584 0.289 0.000 1.151 168 A CA -0.327 51.831 52.037 0.202 0.000 0.695 168 A CB 0.958 20.156 19.000 0.330 0.000 1.290 168 A HN 0.762 nan 8.150 nan 0.000 0.419 169 S N 0.127 115.973 115.700 0.244 0.000 2.532 169 S HA 0.661 5.131 4.470 -0.000 0.000 0.256 169 S C -0.981 173.683 174.600 0.106 0.000 1.298 169 S CA -0.316 57.975 58.200 0.152 0.000 1.166 169 S CB -0.097 63.153 63.200 0.084 0.000 1.022 169 S HN 1.163 nan 8.310 nan 0.000 0.480 170 F N 2.876 122.723 119.950 -0.171 0.000 2.551 170 F HA 0.782 5.309 4.527 -0.000 0.000 0.316 170 F C -0.362 175.256 175.800 -0.302 0.000 1.089 170 F CA 0.008 57.768 58.000 -0.399 0.000 0.915 170 F CB 2.227 40.584 39.000 -1.072 0.000 1.186 170 F HN 0.661 nan 8.300 nan 0.000 0.456 171 T N 2.390 116.141 114.554 -1.338 0.000 2.923 171 T HA 0.440 4.790 4.350 -0.000 0.000 0.311 171 T C -2.771 171.332 174.700 -0.996 0.000 1.183 171 T CA -1.741 59.905 62.100 -0.757 0.000 1.020 171 T CB 1.946 70.653 68.868 -0.267 0.000 1.165 171 T HN 0.279 nan 8.240 nan 0.000 0.482 172 P HA 0.295 nan 4.420 nan 0.000 0.245 172 P C -0.684 176.140 177.300 -0.795 0.000 1.212 172 P CA 0.214 62.925 63.100 -0.649 0.000 0.774 172 P CB -0.197 31.112 31.700 -0.653 0.000 0.999 173 F N 1.000 120.840 119.950 -0.183 0.000 2.458 173 F HA 0.250 4.777 4.527 -0.000 0.000 0.336 173 F C 1.080 176.803 175.800 -0.128 0.000 1.114 173 F CA -1.333 56.599 58.000 -0.112 0.000 0.987 173 F CB 0.900 39.851 39.000 -0.082 0.000 1.130 173 F HN -0.179 nan 8.300 nan 0.000 0.458 174 D N 0.400 120.853 120.400 0.088 0.000 2.478 174 D HA 0.046 4.686 4.640 -0.000 0.000 0.274 174 D C 1.011 177.333 176.300 0.036 0.000 1.234 174 D CA -0.149 53.869 54.000 0.031 0.000 1.069 174 D CB 0.127 40.937 40.800 0.017 0.000 1.113 174 D HN 0.695 nan 8.370 nan 0.000 0.571 175 H N -0.741 118.296 119.070 -0.055 0.000 2.353 175 H HA 0.070 4.625 4.556 -0.000 0.000 0.300 175 H C 0.022 175.300 175.328 -0.084 0.000 1.090 175 H CA 1.387 57.381 56.048 -0.091 0.000 1.327 175 H CB 0.297 29.993 29.762 -0.111 0.000 1.383 175 H HN 0.163 nan 8.280 nan 0.000 0.508 176 K N 0.301 120.698 120.400 -0.005 0.000 2.221 176 K HA 0.506 4.826 4.320 -0.000 0.000 0.258 176 K C -1.379 175.272 176.600 0.085 0.000 0.944 176 K CA -0.784 55.477 56.287 -0.044 0.000 0.823 176 K CB 3.195 35.443 32.500 -0.419 0.000 1.113 176 K HN -0.072 nan 8.250 nan 0.000 0.431 177 V N 1.739 121.787 119.914 0.222 0.000 3.130 177 V HA 0.530 4.650 4.120 -0.000 0.000 0.310 177 V C -0.911 175.371 176.094 0.313 0.000 1.158 177 V CA -0.946 61.511 62.300 0.261 0.000 1.029 177 V CB 2.431 34.379 31.823 0.209 0.000 1.057 177 V HN 0.459 nan 8.190 nan 0.000 0.436 178 V N 2.408 122.498 119.914 0.293 0.000 2.925 178 V HA 0.608 4.728 4.120 -0.000 0.000 0.311 178 V C -0.977 175.261 176.094 0.239 0.000 1.104 178 V CA -0.441 61.973 62.300 0.190 0.000 0.954 178 V CB 2.167 34.004 31.823 0.023 0.000 1.022 178 V HN 0.687 nan 8.190 nan 0.000 0.427 179 I N 2.521 123.185 120.570 0.157 0.000 2.466 179 I HA 0.401 4.571 4.170 -0.000 0.000 0.289 179 I C -0.895 175.333 176.117 0.186 0.000 1.026 179 I CA -0.506 60.919 61.300 0.208 0.000 1.078 179 I CB 1.844 39.908 38.000 0.106 0.000 1.249 179 I HN 0.750 nan 8.210 nan 0.000 0.429 180 H N 6.235 125.436 119.070 0.219 0.000 2.369 180 H HA 0.453 5.009 4.556 -0.000 0.000 0.228 180 H C -0.705 174.720 175.328 0.161 0.000 1.548 180 H CA -0.611 55.549 56.048 0.186 0.000 1.275 180 H CB -0.056 29.921 29.762 0.358 0.000 1.549 180 H HN 0.369 nan 8.280 nan 0.000 0.542 181 R N 1.781 122.269 120.500 -0.021 0.000 2.204 181 R HA -0.185 4.155 4.340 -0.000 0.000 0.319 181 R C 1.231 177.584 176.300 0.089 0.000 1.127 181 R CA 1.223 57.309 56.100 -0.024 0.000 1.046 181 R CB -1.559 28.671 30.300 -0.116 0.000 2.920 181 R HN 1.056 nan 8.270 nan 0.000 0.506 182 G N -0.052 108.804 108.800 0.093 0.000 2.254 182 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.225 182 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.225 182 G C -0.064 174.910 174.900 0.124 0.000 1.003 182 G CA -0.058 45.100 45.100 0.098 0.000 0.622 182 G HN 0.437 nan 8.290 nan 0.000 0.507 183 L N 0.562 121.904 121.223 0.199 0.000 2.408 183 L HA 0.788 5.128 4.340 -0.000 0.000 0.268 183 L C -0.349 176.658 176.870 0.229 0.000 0.986 183 L CA -1.192 53.752 54.840 0.174 0.000 0.820 183 L CB 2.395 44.618 42.059 0.273 0.000 1.303 183 L HN 0.055 nan 8.230 nan 0.000 0.411 184 V N 3.061 123.015 119.914 0.067 0.000 2.483 184 V HA 0.532 4.652 4.120 -0.000 0.000 0.295 184 V C -1.414 174.683 176.094 0.006 0.000 1.035 184 V CA -0.169 62.234 62.300 0.171 0.000 0.896 184 V CB 1.653 33.610 31.823 0.223 0.000 0.986 184 V HN 0.522 nan 8.190 nan 0.000 0.447 185 Y N 4.807 125.234 120.300 0.211 0.000 2.338 185 Y HA 0.501 5.051 4.550 -0.000 0.000 0.333 185 Y C 0.500 176.541 175.900 0.236 0.000 0.968 185 Y CA -1.048 57.179 58.100 0.211 0.000 1.123 185 Y CB 1.455 40.061 38.460 0.243 0.000 1.165 185 Y HN 0.591 nan 8.280 nan 0.000 0.452 186 N N 2.823 121.699 118.700 0.295 0.000 2.492 186 N HA 0.113 4.853 4.740 -0.000 0.000 0.262 186 N C -1.065 174.653 175.510 0.348 0.000 1.202 186 N CA 0.525 53.724 53.050 0.249 0.000 0.926 186 N CB 0.639 39.198 38.487 0.121 0.000 1.078 186 N HN 0.721 nan 8.380 nan 0.000 0.454 187 Y N -0.178 120.185 120.300 0.106 0.000 2.713 187 Y HA 0.146 4.696 4.550 0.000 0.000 0.335 187 Y C -1.515 174.358 175.900 -0.046 0.000 1.222 187 Y CA -0.993 57.150 58.100 0.071 0.000 1.061 187 Y CB 1.551 40.077 38.460 0.111 0.000 1.314 187 Y HN 0.324 nan 8.280 nan 0.000 0.453 188 D N 2.794 122.843 120.400 -0.584 0.000 2.412 188 D HA 0.243 4.883 4.640 -0.000 0.000 0.276 188 D C -1.006 175.219 176.300 -0.125 0.000 1.196 188 D CA -0.312 53.448 54.000 -0.401 0.000 0.905 188 D CB -0.332 40.248 40.800 -0.368 0.000 1.081 188 D HN 0.308 nan 8.370 nan 0.000 0.502 189 F N 0.935 121.103 119.950 0.364 0.000 2.444 189 F HA 0.687 5.214 4.527 0.000 0.000 0.331 189 F C -2.216 173.820 175.800 0.393 0.000 1.167 189 F CA -2.366 55.926 58.000 0.486 0.000 1.262 189 F CB -0.754 38.577 39.000 0.552 0.000 1.196 189 F HN 0.010 nan 8.300 nan 0.000 0.583 190 P HA 0.126 nan 4.420 nan 0.000 0.274 190 P C -0.422 177.273 177.300 0.658 0.000 1.237 190 P CA -0.282 63.106 63.100 0.480 0.000 0.793 190 P CB 0.601 32.484 31.700 0.305 0.000 0.977 191 E N 0.186 120.638 120.200 0.421 0.000 2.376 191 E HA 0.049 4.399 4.350 -0.000 0.000 0.254 191 E C -0.444 176.346 176.600 0.317 0.000 1.213 191 E CA -0.255 56.418 56.400 0.454 0.000 0.945 191 E CB 0.147 30.021 29.700 0.290 0.000 1.057 191 E HN 0.376 nan 8.360 nan 0.000 0.479 192 Y N -0.089 120.343 120.300 0.219 0.000 2.465 192 Y HA 0.236 4.786 4.550 -0.000 0.000 0.331 192 Y C 1.255 177.158 175.900 0.005 0.000 1.102 192 Y CA 1.613 59.739 58.100 0.044 0.000 1.358 192 Y CB 0.199 38.724 38.460 0.109 0.000 1.213 192 Y HN 0.682 nan 8.280 nan 0.000 0.525 193 G N 3.068 111.556 108.800 -0.520 0.000 2.217 193 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.246 193 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.246 193 G C 1.014 175.817 174.900 -0.162 0.000 0.990 193 G CA 0.339 45.248 45.100 -0.318 0.000 0.627 193 G HN 1.188 nan 8.290 nan 0.000 0.522 194 A N 0.932 123.692 122.820 -0.101 0.000 1.970 194 A HA 0.526 4.846 4.320 -0.000 0.000 0.216 194 A C 1.701 179.259 177.584 -0.044 0.000 1.170 194 A CA 1.383 53.407 52.037 -0.022 0.000 0.645 194 A CB -0.548 18.496 19.000 0.074 0.000 0.816 194 A HN 1.659 nan 8.150 nan 0.000 0.447 195 M N -0.270 119.255 119.600 -0.125 0.000 2.146 195 M HA -0.092 4.388 4.480 -0.000 0.000 0.401 195 M C -0.709 175.552 176.300 -0.065 0.000 1.144 195 M CA 1.069 56.289 55.300 -0.134 0.000 0.764 195 M CB -0.470 31.980 32.600 -0.250 0.000 1.819 195 M HN 0.179 nan 8.290 nan 0.000 0.513 196 K N 3.207 123.600 120.400 -0.011 0.000 2.267 196 K HA 0.686 5.006 4.320 -0.000 0.000 0.246 196 K C -2.647 173.955 176.600 0.004 0.000 0.954 196 K CA -1.832 54.461 56.287 0.011 0.000 0.824 196 K CB 1.650 34.186 32.500 0.061 0.000 1.167 196 K HN 0.370 nan 8.250 nan 0.000 0.431 197 P HA 0.021 nan 4.420 nan 0.000 0.271 197 P C 0.093 177.423 177.300 0.050 0.000 1.218 197 P CA 0.333 63.434 63.100 0.003 0.000 0.780 197 P CB 0.548 32.248 31.700 -0.000 0.000 0.901 198 G N 0.747 109.590 108.800 0.072 0.000 2.341 198 G HA2 0.007 3.967 3.960 -0.000 0.000 0.292 198 G HA3 0.007 3.967 3.960 -0.000 0.000 0.292 198 G C 0.164 175.144 174.900 0.133 0.000 1.021 198 G CA 0.419 45.589 45.100 0.116 0.000 0.905 198 G HN 0.850 nan 8.290 nan 0.000 0.508 199 A N -1.304 121.603 122.820 0.144 0.000 2.599 199 A HA 0.731 5.051 4.320 -0.000 0.000 0.290 199 A C -0.334 177.388 177.584 0.230 0.000 1.101 199 A CA -0.480 51.679 52.037 0.204 0.000 0.674 199 A CB 0.676 19.796 19.000 0.200 0.000 1.277 199 A HN 1.448 nan 8.150 nan 0.000 0.419 200 F N 1.506 121.561 119.950 0.175 0.000 2.612 200 F HA 0.380 4.907 4.527 -0.000 0.000 0.389 200 F C 1.427 177.295 175.800 0.112 0.000 1.055 200 F CA 2.154 60.226 58.000 0.121 0.000 1.232 200 F CB 0.402 39.407 39.000 0.009 0.000 1.044 200 F HN 1.750 nan 8.300 nan 0.000 0.560 201 G N 4.162 112.629 108.800 -0.556 0.000 2.141 201 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.231 201 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.231 201 G C 0.769 175.500 174.900 -0.283 0.000 0.984 201 G CA 0.345 45.190 45.100 -0.426 0.000 0.660 201 G HN 0.842 nan 8.290 nan 0.000 0.525 202 D N 0.409 120.702 120.400 -0.178 0.000 2.182 202 D HA -0.070 4.570 4.640 -0.000 0.000 0.201 202 D C 1.454 177.602 176.300 -0.254 0.000 0.986 202 D CA 1.530 55.430 54.000 -0.166 0.000 0.847 202 D CB -0.259 40.474 40.800 -0.111 0.000 0.942 202 D HN 1.111 nan 8.370 nan 0.000 0.467 203 I N -3.212 117.201 120.570 -0.262 0.000 2.545 203 I HA 0.553 4.723 4.170 -0.000 0.000 0.292 203 I C -1.321 174.609 176.117 -0.311 0.000 1.040 203 I CA -1.041 60.102 61.300 -0.263 0.000 1.068 203 I CB 2.120 40.017 38.000 -0.172 0.000 1.251 203 I HN -0.278 nan 8.210 nan 0.000 0.424 204 Q N 4.468 124.064 119.800 -0.340 0.000 2.315 204 Q HA 0.837 5.177 4.340 -0.000 0.000 0.273 204 Q C -1.385 174.612 176.000 -0.004 0.000 1.053 204 Q CA -0.952 54.651 55.803 -0.333 0.000 0.817 204 Q CB 2.863 31.114 28.738 -0.811 0.000 1.326 204 Q HN 0.957 nan 8.270 nan 0.000 0.423 205 A N 0.305 123.230 122.820 0.175 0.000 2.449 205 A HA 0.549 4.869 4.320 -0.000 0.000 0.302 205 A C 0.701 178.387 177.584 0.170 0.000 1.048 205 A CA -0.325 51.839 52.037 0.213 0.000 0.708 205 A CB 1.185 20.220 19.000 0.058 0.000 1.274 205 A HN 0.834 nan 8.150 nan 0.000 0.410 206 T N -0.693 113.874 114.554 0.021 0.000 2.720 206 T HA -0.011 4.339 4.350 -0.000 0.000 0.268 206 T C 1.061 175.744 174.700 -0.028 0.000 1.037 206 T CA 2.024 64.075 62.100 -0.081 0.000 1.144 206 T CB -0.229 68.528 68.868 -0.185 0.000 0.864 206 T HN 1.174 nan 8.240 nan 0.000 0.444 207 S N -1.332 114.348 115.700 -0.034 0.000 2.667 207 S HA 0.586 5.056 4.470 -0.000 0.000 0.292 207 S C 0.551 175.106 174.600 -0.076 0.000 1.126 207 S CA -0.875 57.297 58.200 -0.047 0.000 0.881 207 S CB 1.264 64.432 63.200 -0.052 0.000 1.132 207 S HN 0.118 nan 8.310 nan 0.000 0.492 208 L N 1.904 123.048 121.223 -0.131 0.000 2.083 208 L HA 0.015 4.355 4.340 -0.000 0.000 0.209 208 L C 2.765 179.552 176.870 -0.137 0.000 1.083 208 L CA 2.155 56.862 54.840 -0.222 0.000 0.752 208 L CB -1.219 40.652 42.059 -0.314 0.000 0.899 208 L HN 0.848 nan 8.230 nan 0.000 0.433 209 T N -1.125 113.373 114.554 -0.093 0.000 2.770 209 T HA -0.054 4.296 4.350 -0.000 0.000 0.258 209 T C 1.062 175.731 174.700 -0.051 0.000 1.039 209 T CA 0.727 62.788 62.100 -0.066 0.000 1.143 209 T CB -0.367 68.470 68.868 -0.052 0.000 0.866 209 T HN 0.501 nan 8.240 nan 0.000 0.428 210 S N 1.743 117.415 115.700 -0.046 0.000 3.116 210 S HA -0.064 4.406 4.470 -0.000 0.000 0.367 210 S C 0.736 175.320 174.600 -0.026 0.000 1.202 210 S CA -0.042 58.137 58.200 -0.036 0.000 1.018 210 S CB 0.260 63.437 63.200 -0.037 0.000 0.726 210 S HN 0.380 nan 8.310 nan 0.000 0.506 211 K N 1.644 122.027 120.400 -0.028 0.000 2.280 211 K HA -0.042 4.278 4.320 -0.000 0.000 0.202 211 K C 0.488 177.075 176.600 -0.021 0.000 1.047 211 K CA 1.306 57.577 56.287 -0.026 0.000 0.942 211 K CB -0.285 32.194 32.500 -0.035 0.000 0.739 211 K HN 0.940 nan 8.250 nan 0.000 0.457 212 D N 0.111 120.505 120.400 -0.010 0.000 2.210 212 D HA 0.349 4.989 4.640 -0.000 0.000 0.249 212 D C -0.584 175.742 176.300 0.043 0.000 1.062 212 D CA -0.643 53.361 54.000 0.008 0.000 0.891 212 D CB 1.288 42.101 40.800 0.022 0.000 1.186 212 D HN -0.159 nan 8.370 nan 0.000 0.432 213 L N 1.221 122.464 121.223 0.034 0.000 2.455 213 L HA 0.503 4.843 4.340 -0.000 0.000 0.264 213 L C -1.620 175.234 176.870 -0.027 0.000 0.968 213 L CA -0.913 53.942 54.840 0.024 0.000 0.827 213 L CB 1.833 43.895 42.059 0.005 0.000 1.317 213 L HN 0.523 nan 8.230 nan 0.000 0.407 214 I N 2.595 123.089 120.570 -0.126 0.000 2.378 214 I HA 0.975 5.145 4.170 -0.000 0.000 0.291 214 I C -0.446 175.519 176.117 -0.253 0.000 0.992 214 I CA -0.574 60.584 61.300 -0.237 0.000 1.154 214 I CB 1.553 39.265 38.000 -0.481 0.000 1.315 214 I HN 0.682 nan 8.210 nan 0.000 0.448 215 A N 4.202 126.905 122.820 -0.194 0.000 2.486 215 A HA 0.877 5.197 4.320 -0.000 0.000 0.300 215 A C -0.503 176.963 177.584 -0.197 0.000 1.048 215 A CA -0.242 51.663 52.037 -0.221 0.000 0.696 215 A CB 1.605 20.472 19.000 -0.222 0.000 1.278 215 A HN 1.184 nan 8.150 nan 0.000 0.405 216 S N 0.198 115.768 115.700 -0.217 0.000 2.356 216 S HA 0.348 4.818 4.470 -0.000 0.000 0.171 216 S C 0.291 174.787 174.600 -0.174 0.000 1.399 216 S CA 0.262 58.365 58.200 -0.162 0.000 1.225 216 S CB 0.051 63.178 63.200 -0.121 0.000 1.271 216 S HN 1.395 nan 8.310 nan 0.000 0.427 217 T N -2.203 112.217 114.554 -0.225 0.000 3.100 217 T HA 0.173 4.523 4.350 -0.000 0.000 0.253 217 T C -0.004 174.649 174.700 -0.079 0.000 1.118 217 T CA 0.339 62.306 62.100 -0.222 0.000 1.058 217 T CB -0.671 67.942 68.868 -0.426 0.000 0.953 217 T HN 0.478 nan 8.240 nan 0.000 0.515 218 D N 0.458 120.822 120.400 -0.060 0.000 2.716 218 D HA -0.124 4.516 4.640 -0.000 0.000 0.239 218 D C -0.565 175.741 176.300 0.010 0.000 1.125 218 D CA 0.235 54.227 54.000 -0.015 0.000 0.681 218 D CB -1.841 38.964 40.800 0.009 0.000 1.070 218 D HN 0.527 nan 8.370 nan 0.000 0.432 219 I N 0.568 121.131 120.570 -0.012 0.000 2.416 219 I HA 0.248 4.418 4.170 -0.000 0.000 0.288 219 I C 0.306 176.438 176.117 0.026 0.000 1.051 219 I CA -0.002 61.308 61.300 0.016 0.000 1.375 219 I CB 0.516 38.490 38.000 -0.043 0.000 1.407 219 I HN 0.100 nan 8.210 nan 0.000 0.516 220 R N 6.244 126.794 120.500 0.084 0.000 2.575 220 R HA 0.492 4.832 4.340 -0.000 0.000 0.293 220 R C -1.514 174.863 176.300 0.128 0.000 0.983 220 R CA -0.951 55.193 56.100 0.074 0.000 0.887 220 R CB 1.369 31.707 30.300 0.064 0.000 1.184 220 R HN 0.623 nan 8.270 nan 0.000 0.445 221 L N 3.689 124.978 121.223 0.109 0.000 2.436 221 L HA 0.372 4.712 4.340 -0.000 0.000 0.265 221 L C -1.176 175.811 176.870 0.195 0.000 1.168 221 L CA 0.157 55.098 54.840 0.167 0.000 0.815 221 L CB 0.818 42.987 42.059 0.183 0.000 1.109 221 L HN 0.531 nan 8.230 nan 0.000 0.462 222 L N 2.679 124.002 121.223 0.168 0.000 2.309 222 L HA 0.525 4.865 4.340 -0.000 0.000 0.261 222 L C -0.397 176.475 176.870 0.004 0.000 1.021 222 L CA -0.550 54.359 54.840 0.117 0.000 0.823 222 L CB 1.456 43.532 42.059 0.029 0.000 1.366 222 L HN 0.504 nan 8.230 nan 0.000 0.423 223 K N 1.318 121.753 120.400 0.058 0.000 2.249 223 K HA 0.467 4.787 4.320 -0.000 0.000 0.280 223 K C -2.402 173.988 176.600 -0.351 0.000 1.033 223 K CA -1.363 54.834 56.287 -0.149 0.000 0.946 223 K CB 1.003 33.614 32.500 0.184 0.000 1.005 223 K HN 0.263 nan 8.250 nan 0.000 0.469 224 P HA 0.123 nan 4.420 nan 0.000 0.279 224 P C -1.304 175.861 177.300 -0.225 0.000 1.239 224 P CA -0.311 62.500 63.100 -0.482 0.000 0.789 224 P CB 1.382 32.744 31.700 -0.563 0.000 0.933 225 S N 1.475 117.179 115.700 0.007 0.000 2.499 225 S HA 0.522 4.992 4.470 -0.000 0.000 0.279 225 S C 0.117 174.767 174.600 0.083 0.000 1.219 225 S CA -0.559 57.661 58.200 0.034 0.000 1.062 225 S CB 0.804 64.054 63.200 0.083 0.000 0.978 225 S HN 0.553 nan 8.310 nan 0.000 0.489 226 A N 3.222 126.053 122.820 0.019 0.000 2.548 226 A HA 0.399 4.719 4.320 -0.000 0.000 0.247 226 A C 0.928 178.631 177.584 0.198 0.000 1.067 226 A CA 0.429 52.541 52.037 0.125 0.000 0.757 226 A CB -0.074 18.982 19.000 0.094 0.000 0.996 226 A HN 1.018 nan 8.150 nan 0.000 0.504 227 K N 0.473 121.034 120.400 0.269 0.000 1.705 227 K HA 0.008 4.328 4.320 -0.000 0.000 0.115 227 K C -0.819 175.865 176.600 0.140 0.000 2.452 227 K CA 0.080 56.471 56.287 0.173 0.000 1.135 227 K CB 0.021 32.586 32.500 0.108 0.000 2.729 227 K HN 0.688 nan 8.250 nan 0.000 0.376 228 N N 0.813 119.624 118.700 0.184 0.000 2.493 228 N HA 0.137 4.877 4.740 -0.000 0.000 0.279 228 N C -1.653 173.984 175.510 0.212 0.000 1.082 228 N CA -0.328 52.780 53.050 0.095 0.000 0.963 228 N CB 2.895 41.390 38.487 0.014 0.000 1.627 228 N HN -0.048 nan 8.380 nan 0.000 0.499 229 V N 5.049 124.948 119.914 -0.024 0.000 2.540 229 V HA 0.157 4.277 4.120 -0.000 0.000 0.297 229 V C -0.150 176.057 176.094 0.188 0.000 1.024 229 V CA 0.827 63.129 62.300 0.002 0.000 1.105 229 V CB -0.549 31.105 31.823 -0.283 0.000 0.938 229 V HN 0.847 nan 8.190 nan 0.000 0.482 230 H N 3.671 122.771 119.070 0.049 0.000 2.902 230 H HA 0.558 5.114 4.556 -0.000 0.000 0.297 230 H C -1.708 173.617 175.328 -0.005 0.000 1.406 230 H CA -0.597 55.460 56.048 0.014 0.000 1.134 230 H CB 1.676 31.441 29.762 0.006 0.000 1.833 230 H HN 0.540 nan 8.280 nan 0.000 0.527 231 V N 2.639 122.521 119.914 -0.054 0.000 2.445 231 V HA 0.412 4.532 4.120 -0.000 0.000 0.283 231 V C -2.753 173.360 176.094 0.030 0.000 1.014 231 V CA -1.391 60.827 62.300 -0.137 0.000 0.852 231 V CB 1.407 33.211 31.823 -0.031 0.000 1.021 231 V HN 0.660 nan 8.190 nan 0.000 0.435 232 P HA 0.563 nan 4.420 nan 0.000 0.281 232 P C -1.784 175.568 177.300 0.086 0.000 1.264 232 P CA -0.184 62.917 63.100 0.001 0.000 0.824 232 P CB 1.252 32.947 31.700 -0.008 0.000 1.092 233 Y N -3.491 116.821 120.300 0.020 0.000 2.656 233 Y HA 0.698 5.248 4.550 -0.000 0.000 0.334 233 Y C -1.129 174.790 175.900 0.032 0.000 1.179 233 Y CA -1.059 57.054 58.100 0.022 0.000 1.050 233 Y CB 0.485 38.955 38.460 0.018 0.000 1.308 233 Y HN 0.150 nan 8.280 nan 0.000 0.456 234 T N 2.357 117.037 114.554 0.210 0.000 2.824 234 T HA 0.556 4.906 4.350 -0.000 0.000 0.282 234 T C -1.226 173.601 174.700 0.212 0.000 0.993 234 T CA -0.675 61.506 62.100 0.134 0.000 0.967 234 T CB 1.750 70.665 68.868 0.078 0.000 0.960 234 T HN 0.729 nan 8.240 nan 0.000 0.441 235 Q N 0.969 120.893 119.800 0.206 0.000 2.553 235 Q HA 0.761 5.101 4.340 -0.000 0.000 0.293 235 Q C -1.819 174.278 176.000 0.162 0.000 1.038 235 Q CA -0.979 54.946 55.803 0.202 0.000 0.777 235 Q CB 2.119 31.035 28.738 0.298 0.000 1.487 235 Q HN 0.780 nan 8.270 nan 0.000 0.426 236 A N 1.145 124.057 122.820 0.153 0.000 2.312 236 A HA 0.623 4.943 4.320 -0.000 0.000 0.326 236 A C -0.186 177.530 177.584 0.221 0.000 1.172 236 A CA -0.208 51.915 52.037 0.143 0.000 0.821 236 A CB 1.016 20.075 19.000 0.099 0.000 1.166 236 A HN 0.791 nan 8.150 nan 0.000 0.493 237 S N 1.895 117.704 115.700 0.182 0.000 2.572 237 S HA 0.269 4.739 4.470 -0.000 0.000 0.267 237 S C 0.630 175.403 174.600 0.287 0.000 1.361 237 S CA 0.126 58.442 58.200 0.194 0.000 1.009 237 S CB -0.022 63.249 63.200 0.119 0.000 0.888 237 S HN 1.890 nan 8.310 nan 0.000 0.553 238 S N 0.862 116.732 115.700 0.284 0.000 2.537 238 S HA 0.303 4.773 4.470 -0.000 0.000 0.286 238 S C 1.346 176.134 174.600 0.314 0.000 1.299 238 S CA -0.426 58.039 58.200 0.442 0.000 1.067 238 S CB 0.387 63.737 63.200 0.251 0.000 0.864 238 S HN 1.122 nan 8.310 nan 0.000 0.494 239 G N 1.787 110.770 108.800 0.306 0.000 2.443 239 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.219 239 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.219 239 G C 0.850 175.923 174.900 0.289 0.000 1.131 239 G CA 0.300 45.542 45.100 0.237 0.000 0.775 239 G HN 0.736 nan 8.290 nan 0.000 0.547 240 F N 1.274 121.323 119.950 0.165 0.000 2.113 240 F HA 0.038 4.565 4.527 -0.000 0.000 0.297 240 F C 2.495 178.446 175.800 0.250 0.000 1.103 240 F CA 1.821 59.932 58.000 0.186 0.000 1.248 240 F CB -0.137 38.933 39.000 0.116 0.000 0.999 240 F HN 0.289 nan 8.300 nan 0.000 0.475 241 E N -0.335 119.981 120.200 0.193 0.000 2.110 241 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 241 E C 2.207 178.805 176.600 -0.003 0.000 0.988 241 E CA 1.326 57.760 56.400 0.055 0.000 0.804 241 E CB -0.046 29.714 29.700 0.100 0.000 0.745 241 E HN 0.291 nan 8.360 nan 0.000 0.458 242 M N -0.459 119.185 119.600 0.074 0.000 2.108 242 M HA -0.172 4.308 4.480 -0.000 0.000 0.261 242 M C 1.984 178.300 176.300 0.027 0.000 1.066 242 M CA 1.201 56.536 55.300 0.060 0.000 1.107 242 M CB -1.235 31.434 32.600 0.115 0.000 1.356 242 M HN 0.368 nan 8.290 nan 0.000 0.406 243 W N 1.683 122.906 121.300 -0.129 0.000 2.402 243 W HA -0.221 4.439 4.660 -0.000 0.000 0.286 243 W C 2.310 178.630 176.519 -0.332 0.000 1.221 243 W CA 1.685 58.917 57.345 -0.189 0.000 1.257 243 W CB -0.166 29.236 29.460 -0.096 0.000 1.120 243 W HN 0.112 nan 8.180 nan 0.000 0.551 244 K N 0.864 121.080 120.400 -0.306 0.000 2.152 244 K HA -0.260 4.060 4.320 -0.000 0.000 0.206 244 K C 1.930 178.238 176.600 -0.488 0.000 1.048 244 K CA 1.947 57.951 56.287 -0.471 0.000 0.933 244 K CB -0.793 31.534 32.500 -0.289 0.000 0.721 244 K HN 0.136 nan 8.250 nan 0.000 0.447 245 N N 1.160 119.658 118.700 -0.337 0.000 2.135 245 N HA -0.117 4.623 4.740 -0.000 0.000 0.186 245 N C 0.169 175.472 175.510 -0.345 0.000 1.027 245 N CA 1.373 54.262 53.050 -0.269 0.000 0.849 245 N CB -0.311 38.086 38.487 -0.151 0.000 1.002 245 N HN 0.420 nan 8.380 nan 0.000 0.425 246 N N 0.929 119.388 118.700 -0.402 0.000 2.597 246 N HA -0.002 4.738 4.740 -0.000 0.000 0.269 246 N C 0.911 176.029 175.510 -0.653 0.000 1.204 246 N CA 0.079 52.910 53.050 -0.365 0.000 0.947 246 N CB 0.085 38.463 38.487 -0.182 0.000 1.258 246 N HN 0.163 nan 8.380 nan 0.000 0.508 247 S N -0.103 115.032 115.700 -0.941 0.000 2.344 247 S HA 0.117 4.587 4.470 -0.000 0.000 0.217 247 S C 1.318 175.636 174.600 -0.470 0.000 1.033 247 S CA 0.859 58.296 58.200 -1.273 0.000 1.017 247 S CB -1.095 61.360 63.200 -1.242 0.000 0.941 247 S HN 0.776 nan 8.310 nan 0.000 0.430 248 G N 2.381 111.078 108.800 -0.172 0.000 2.568 248 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.222 248 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.222 248 G C -0.341 174.667 174.900 0.180 0.000 1.321 248 G CA -0.321 44.790 45.100 0.017 0.000 0.893 248 G HN 1.096 nan 8.290 nan 0.000 0.569 249 R N 0.771 121.357 120.500 0.143 0.000 2.638 249 R HA 0.296 4.636 4.340 -0.000 0.000 0.351 249 R C -2.335 173.965 176.300 -0.001 0.000 0.871 249 R CA -0.027 56.119 56.100 0.076 0.000 1.091 249 R CB -0.027 30.311 30.300 0.063 0.000 0.900 249 R HN 0.431 nan 8.270 nan 0.000 0.405 250 P HA 0.077 nan 4.420 nan 0.000 0.288 250 P C 0.462 177.592 177.300 -0.284 0.000 1.267 250 P CA -0.696 62.084 63.100 -0.532 0.000 0.815 250 P CB 1.100 32.567 31.700 -0.389 0.000 0.989 251 L N 2.324 123.380 121.223 -0.278 0.000 2.291 251 L HA -0.135 4.205 4.340 -0.000 0.000 0.214 251 L C 2.555 179.360 176.870 -0.108 0.000 1.120 251 L CA 1.764 56.516 54.840 -0.148 0.000 0.799 251 L CB -1.590 40.399 42.059 -0.117 0.000 0.925 251 L HN 0.538 nan 8.230 nan 0.000 0.446 252 Q N 0.793 120.524 119.800 -0.114 0.000 2.170 252 Q HA -0.232 4.108 4.340 -0.000 0.000 0.203 252 Q C 1.671 177.641 176.000 -0.050 0.000 0.976 252 Q CA 1.774 57.542 55.803 -0.059 0.000 0.858 252 Q CB -0.333 28.376 28.738 -0.049 0.000 0.907 252 Q HN 0.722 nan 8.270 nan 0.000 0.433 253 E N 1.046 121.206 120.200 -0.068 0.000 2.051 253 E HA -0.023 4.327 4.350 -0.000 0.000 0.189 253 E C 0.109 176.684 176.600 -0.041 0.000 0.979 253 E CA 0.988 57.360 56.400 -0.047 0.000 0.803 253 E CB -0.186 29.486 29.700 -0.047 0.000 0.761 253 E HN 0.048 nan 8.360 nan 0.000 0.451 254 T N 1.134 115.659 114.554 -0.048 0.000 2.761 254 T HA 0.374 4.724 4.350 -0.000 0.000 0.296 254 T C 0.643 175.324 174.700 -0.031 0.000 0.934 254 T CA 0.134 62.211 62.100 -0.038 0.000 1.091 254 T CB 1.523 70.370 68.868 -0.034 0.000 0.896 254 T HN 0.338 nan 8.240 nan 0.000 0.515 255 A N 5.826 128.629 122.820 -0.029 0.000 2.168 255 A HA 0.154 4.474 4.320 -0.000 0.000 0.215 255 A C -1.206 176.373 177.584 -0.007 0.000 1.152 255 A CA -0.301 51.723 52.037 -0.021 0.000 0.716 255 A CB -1.109 17.868 19.000 -0.039 0.000 0.794 255 A HN 0.617 nan 8.150 nan 0.000 0.465 256 P HA -0.106 nan 4.420 nan 0.000 0.255 256 P C -0.190 177.234 177.300 0.207 0.000 1.141 256 P CA 0.923 64.027 63.100 0.006 0.000 0.767 256 P CB -0.575 31.256 31.700 0.220 0.000 0.726 257 F N 1.893 121.831 119.950 -0.021 0.000 3.006 257 F HA -0.221 4.306 4.527 -0.000 0.000 0.289 257 F C 1.563 177.377 175.800 0.023 0.000 0.772 257 F CA 1.408 59.412 58.000 0.007 0.000 1.162 257 F CB -2.524 36.493 39.000 0.028 0.000 1.382 257 F HN 0.670 nan 8.300 nan 0.000 0.406 258 G N -1.726 107.128 108.800 0.091 0.000 2.157 258 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.248 258 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.248 258 G C 0.364 175.317 174.900 0.088 0.000 0.979 258 G CA -0.302 44.841 45.100 0.071 0.000 0.650 258 G HN 0.685 nan 8.290 nan 0.000 0.529 259 c N 0.706 119.378 118.600 0.121 0.000 2.665 259 c HA 0.500 5.070 4.570 -0.000 0.000 0.416 259 c C 0.990 175.117 174.090 0.061 0.000 1.305 259 c CA 0.411 56.800 56.329 0.100 0.000 1.903 259 c CB 0.641 43.206 42.510 0.092 0.000 2.704 259 c HN 0.643 nan 8.230 nan 0.000 0.629 260 K N 2.068 122.506 120.400 0.063 0.000 2.208 260 K HA 0.730 5.050 4.320 -0.000 0.000 0.247 260 K C -1.108 175.534 176.600 0.070 0.000 0.953 260 K CA -0.577 55.741 56.287 0.052 0.000 0.837 260 K CB 0.763 33.293 32.500 0.049 0.000 1.131 260 K HN 0.514 nan 8.250 nan 0.000 0.431 261 I N 2.261 122.871 120.570 0.066 0.000 2.498 261 I HA 0.454 4.624 4.170 -0.000 0.000 0.290 261 I C -0.777 175.396 176.117 0.093 0.000 1.032 261 I CA -0.729 60.636 61.300 0.109 0.000 1.073 261 I CB 1.272 39.329 38.000 0.096 0.000 1.251 261 I HN 0.754 nan 8.210 nan 0.000 0.426 262 A N 5.383 128.267 122.820 0.106 0.000 2.356 262 A HA 0.626 4.946 4.320 -0.000 0.000 0.310 262 A C 0.476 178.099 177.584 0.065 0.000 1.075 262 A CA -0.427 51.653 52.037 0.071 0.000 0.746 262 A CB 1.672 20.703 19.000 0.053 0.000 1.221 262 A HN 0.458 nan 8.150 nan 0.000 0.443 263 V N 2.626 122.573 119.914 0.055 0.000 2.591 263 V HA -0.158 3.962 4.120 -0.000 0.000 0.249 263 V C 2.193 178.299 176.094 0.019 0.000 1.053 263 V CA 2.263 64.589 62.300 0.044 0.000 1.068 263 V CB -1.037 30.820 31.823 0.056 0.000 0.689 263 V HN 1.018 nan 8.190 nan 0.000 0.462 264 N N 0.491 119.201 118.700 0.018 0.000 2.028 264 N HA -0.121 4.619 4.740 -0.000 0.000 0.194 264 N C -0.731 174.778 175.510 -0.003 0.000 1.050 264 N CA 1.532 54.587 53.050 0.008 0.000 0.848 264 N CB -0.396 38.098 38.487 0.011 0.000 1.038 264 N HN 0.339 nan 8.380 nan 0.000 0.423 265 P HA 0.105 nan 4.420 nan 0.000 0.245 265 P C -0.524 176.747 177.300 -0.047 0.000 1.206 265 P CA 0.151 63.240 63.100 -0.017 0.000 0.781 265 P CB 0.238 31.935 31.700 -0.005 0.000 0.994 266 L N -0.309 120.887 121.223 -0.045 0.000 3.546 266 L HA -0.222 4.118 4.340 -0.000 0.000 0.668 266 L C -0.111 176.653 176.870 -0.178 0.000 1.139 266 L CA 0.111 54.888 54.840 -0.105 0.000 1.122 266 L CB -0.498 41.463 42.059 -0.163 0.000 1.545 266 L HN 0.239 nan 8.230 nan 0.000 0.851 267 R N 2.872 123.358 120.500 -0.024 0.000 2.846 267 R HA 0.961 5.301 4.340 -0.000 0.000 0.263 267 R C -1.112 175.357 176.300 0.282 0.000 1.080 267 R CA -0.533 55.601 56.100 0.058 0.000 0.961 267 R CB 1.564 31.896 30.300 0.053 0.000 1.231 267 R HN 0.346 nan 8.270 nan 0.000 0.465 268 A N 1.152 124.159 122.820 0.312 0.000 2.319 268 A HA 0.579 4.899 4.320 -0.000 0.000 0.310 268 A C -0.699 176.973 177.584 0.146 0.000 1.152 268 A CA -0.758 51.421 52.037 0.237 0.000 0.783 268 A CB 1.562 20.679 19.000 0.195 0.000 1.184 268 A HN 0.372 nan 8.150 nan 0.000 0.474 269 V N 2.307 122.286 119.914 0.108 0.000 2.617 269 V HA 0.308 4.428 4.120 -0.000 0.000 0.298 269 V C 0.158 176.299 176.094 0.079 0.000 1.048 269 V CA -0.205 62.144 62.300 0.081 0.000 0.964 269 V CB 1.194 33.054 31.823 0.061 0.000 1.004 269 V HN 0.996 nan 8.190 nan 0.000 0.466 270 D N 1.023 121.466 120.400 0.072 0.000 2.737 270 D HA -0.180 4.460 4.640 -0.000 0.000 0.233 270 D C 0.332 176.689 176.300 0.095 0.000 1.155 270 D CA 0.532 54.575 54.000 0.072 0.000 0.667 270 D CB -1.203 39.631 40.800 0.057 0.000 1.060 270 D HN 0.621 nan 8.370 nan 0.000 0.427 271 c N 0.388 119.057 118.600 0.115 0.000 2.689 271 c HA 0.255 4.825 4.570 -0.000 0.000 0.409 271 c C 1.318 175.507 174.090 0.165 0.000 1.293 271 c CA -0.273 56.148 56.329 0.154 0.000 2.136 271 c CB 0.779 43.383 42.510 0.157 0.000 2.719 271 c HN 0.290 nan 8.230 nan 0.000 0.644 272 S N 1.913 117.744 115.700 0.218 0.000 2.512 272 S HA 0.450 4.920 4.470 -0.000 0.000 0.291 272 S C -0.916 173.828 174.600 0.240 0.000 1.151 272 S CA -0.150 58.166 58.200 0.194 0.000 1.120 272 S CB -0.098 63.207 63.200 0.175 0.000 1.029 272 S HN 0.663 nan 8.310 nan 0.000 0.485 273 Y N 1.689 121.988 120.300 -0.002 0.000 2.441 273 Y HA 0.554 5.104 4.550 -0.000 0.000 0.334 273 Y C 0.176 176.043 175.900 -0.054 0.000 1.061 273 Y CA 0.330 58.368 58.100 -0.104 0.000 1.032 273 Y CB 1.036 39.355 38.460 -0.235 0.000 1.266 273 Y HN 0.848 nan 8.280 nan 0.000 0.441 274 G N 3.946 112.314 108.800 -0.720 0.000 2.796 274 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.226 274 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.226 274 G C -1.447 173.328 174.900 -0.208 0.000 1.381 274 G CA -0.443 44.343 45.100 -0.523 0.000 0.867 274 G HN 0.810 nan 8.290 nan 0.000 0.552 275 N N -0.193 118.420 118.700 -0.144 0.000 2.292 275 N HA 0.629 5.369 4.740 -0.000 0.000 0.303 275 N C 0.136 175.609 175.510 -0.062 0.000 1.140 275 N CA -0.568 52.432 53.050 -0.083 0.000 0.788 275 N CB 1.608 40.054 38.487 -0.069 0.000 1.361 275 N HN 0.924 nan 8.380 nan 0.000 0.489 276 I N -1.071 119.463 120.570 -0.059 0.000 2.330 276 I HA 0.490 4.660 4.170 -0.000 0.000 0.286 276 I C -2.634 173.446 176.117 -0.062 0.000 1.025 276 I CA -2.548 58.723 61.300 -0.047 0.000 1.197 276 I CB 0.628 38.605 38.000 -0.038 0.000 1.358 276 I HN 0.027 nan 8.210 nan 0.000 0.467 277 P HA 0.195 nan 4.420 nan 0.000 0.269 277 P C 0.175 177.454 177.300 -0.036 0.000 1.263 277 P CA 0.017 63.094 63.100 -0.039 0.000 0.813 277 P CB 0.421 32.107 31.700 -0.023 0.000 0.868 278 I N 2.934 123.473 120.570 -0.052 0.000 2.662 278 I HA 0.244 4.414 4.170 -0.000 0.000 0.291 278 I C -0.117 175.996 176.117 -0.007 0.000 1.046 278 I CA 0.358 61.635 61.300 -0.038 0.000 1.361 278 I CB 0.670 38.630 38.000 -0.066 0.000 1.429 278 I HN 0.182 nan 8.210 nan 0.000 0.558 279 S N 7.239 122.940 115.700 0.002 0.000 2.546 279 S HA 0.598 5.068 4.470 -0.000 0.000 0.272 279 S C -0.629 173.979 174.600 0.014 0.000 1.140 279 S CA -0.459 57.750 58.200 0.015 0.000 0.920 279 S CB 2.091 65.295 63.200 0.007 0.000 1.083 279 S HN 0.597 nan 8.310 nan 0.000 0.476 280 I N 1.416 122.004 120.570 0.030 0.000 3.145 280 I HA 0.590 4.760 4.170 -0.000 0.000 0.313 280 I C -1.681 174.443 176.117 0.012 0.000 1.122 280 I CA -0.588 60.712 61.300 -0.001 0.000 0.987 280 I CB 2.166 40.141 38.000 -0.042 0.000 1.236 280 I HN 0.547 nan 8.210 nan 0.000 0.453 281 D N 5.354 125.741 120.400 -0.022 0.000 2.346 281 D HA 0.322 4.962 4.640 -0.000 0.000 0.255 281 D C -0.909 175.350 176.300 -0.069 0.000 1.276 281 D CA -0.284 53.710 54.000 -0.010 0.000 0.941 281 D CB 0.797 41.596 40.800 -0.003 0.000 1.199 281 D HN 0.463 nan 8.370 nan 0.000 0.537 282 I N 0.266 120.770 120.570 -0.110 0.000 2.440 282 I HA 0.661 4.831 4.170 -0.000 0.000 0.294 282 I C -2.465 173.503 176.117 -0.247 0.000 0.995 282 I CA -2.046 59.093 61.300 -0.269 0.000 1.306 282 I CB 1.734 39.415 38.000 -0.531 0.000 1.407 282 I HN -0.034 nan 8.210 nan 0.000 0.501 283 P HA 0.220 nan 4.420 nan 0.000 0.276 283 P C -0.362 176.810 177.300 -0.214 0.000 1.244 283 P CA -0.373 62.625 63.100 -0.169 0.000 0.801 283 P CB 0.666 32.306 31.700 -0.100 0.000 1.006 284 N N 0.662 119.312 118.700 -0.083 0.000 2.289 284 N HA -0.131 4.609 4.740 -0.000 0.000 0.184 284 N C 1.716 177.246 175.510 0.034 0.000 1.016 284 N CA 1.365 54.425 53.050 0.017 0.000 0.872 284 N CB -0.834 37.661 38.487 0.013 0.000 0.973 284 N HN 0.464 nan 8.380 nan 0.000 0.433 285 A N 1.023 123.830 122.820 -0.022 0.000 1.933 285 A HA 0.009 4.329 4.320 -0.000 0.000 0.218 285 A C 2.379 179.944 177.584 -0.031 0.000 1.175 285 A CA 1.754 53.789 52.037 -0.003 0.000 0.628 285 A CB -0.692 18.301 19.000 -0.011 0.000 0.814 285 A HN 0.302 nan 8.150 nan 0.000 0.444 286 A N -1.041 121.686 122.820 -0.155 0.000 1.933 286 A HA -0.013 4.307 4.320 -0.000 0.000 0.218 286 A C 1.703 179.169 177.584 -0.198 0.000 1.175 286 A CA 1.352 53.285 52.037 -0.174 0.000 0.628 286 A CB -0.767 17.991 19.000 -0.404 0.000 0.814 286 A HN 0.460 nan 8.150 nan 0.000 0.444 287 F N -0.433 119.470 119.950 -0.078 0.000 2.722 287 F HA 0.085 4.612 4.527 -0.000 0.000 0.298 287 F C 0.973 176.810 175.800 0.062 0.000 1.175 287 F CA -0.766 57.184 58.000 -0.082 0.000 1.462 287 F CB -1.084 37.685 39.000 -0.386 0.000 1.111 287 F HN 0.148 nan 8.300 nan 0.000 0.592 288 I N 1.544 122.216 120.570 0.170 0.000 3.285 288 I HA -0.329 3.841 4.170 -0.000 0.000 0.334 288 I C 1.000 177.210 176.117 0.155 0.000 1.153 288 I CA 0.256 61.640 61.300 0.141 0.000 1.480 288 I CB 0.184 38.228 38.000 0.073 0.000 1.268 288 I HN 0.371 nan 8.210 nan 0.000 0.536 289 R N 2.678 123.252 120.500 0.124 0.000 3.076 289 R HA -0.146 4.194 4.340 -0.000 0.000 0.261 289 R C -0.069 176.321 176.300 0.148 0.000 0.930 289 R CA 0.800 56.965 56.100 0.109 0.000 0.649 289 R CB -2.281 28.072 30.300 0.088 0.000 1.350 289 R HN 0.974 nan 8.270 nan 0.000 0.453 290 T N 0.000 114.647 114.554 0.155 0.000 3.816 290 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 290 T CA 0.000 62.190 62.100 0.149 0.000 1.349 290 T CB 0.000 68.938 68.868 0.116 0.000 0.612 290 T HN 0.000 nan 8.240 nan 0.000 0.658