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_E 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 -1.264 175.433 176.600 0.162 0.000 0.925 2 E CA -0.209 56.294 56.400 0.172 0.000 0.748 2 E CB 0.102 29.861 29.700 0.098 0.000 1.206 2 E HN 0.474 nan 8.360 nan 0.000 0.428 3 H N 2.159 121.284 119.070 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 2.962 125.609 122.820 -0.288 0.000 2.449 4 A HA 0.602 4.922 4.320 -0.000 0.000 0.302 4 A C -0.837 176.702 177.584 -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 0.195 114.768 114.554 0.031 0.000 2.731 5 T HA 0.793 5.143 4.350 -0.000 0.000 0.300 5 T C -0.787 173.908 174.700 -0.007 0.000 1.283 5 T CA -0.451 61.685 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 0.861 115.400 114.554 -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 70.603 68.868 -0.026 0.000 1.129 6 T HN 0.478 nan 8.240 nan 0.000 0.480 7 V N 3.109 122.896 119.914 -0.212 0.000 2.888 7 V HA 0.499 4.619 4.120 -0.000 0.000 0.309 7 V C -2.575 173.459 176.094 -0.100 0.000 1.114 7 V CA -2.297 59.835 62.300 -0.280 0.000 0.940 7 V CB 2.334 33.810 31.823 -0.580 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 -0.490 176.807 177.300 -0.005 0.000 1.223 8 P CA -0.129 62.970 63.100 -0.002 0.000 0.784 8 P CB 0.405 32.126 31.700 0.035 0.000 0.923 9 N N 1.686 120.380 118.700 -0.010 0.000 2.605 9 N HA 0.231 4.971 4.740 -0.000 0.000 0.258 9 N C -1.418 174.117 175.510 0.042 0.000 1.156 9 N CA -0.111 52.948 53.050 0.015 0.000 1.008 9 N CB -0.044 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 4.066 124.007 119.914 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 -1.509 60.825 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 0.496 nan 8.190 nan 0.000 0.425 11 P HA 0.237 nan 4.420 nan 0.000 0.274 11 P C 0.094 177.419 177.300 0.041 0.000 1.231 11 P CA 0.133 63.259 63.100 0.042 0.000 0.790 11 P CB 0.402 32.125 31.700 0.038 0.000 0.951 12 Q N -0.971 118.851 119.800 0.037 0.000 2.468 12 Q HA -0.221 4.119 4.340 -0.000 0.000 0.256 12 Q C -0.256 175.770 176.000 0.043 0.000 0.984 12 Q CA 0.962 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 1.187 121.791 120.570 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 1.567 39.611 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 -1.760 175.606 177.300 0.110 0.000 1.205 14 P CA 0.461 63.611 63.100 0.083 0.000 0.765 14 P CB 0.171 31.898 31.700 0.046 0.000 0.828 15 Y N 3.154 123.468 120.300 0.024 0.000 2.429 15 Y HA 0.515 5.065 4.550 -0.000 0.000 0.342 15 Y C -0.312 175.603 175.900 0.025 0.000 1.004 15 Y CA -0.652 57.462 58.100 0.024 0.000 1.075 15 Y CB 1.852 40.328 38.460 0.026 0.000 1.214 15 Y HN 0.208 nan 8.280 nan 0.000 0.455 16 K N 4.041 124.081 120.400 -0.599 0.000 2.427 16 K HA 0.835 5.155 4.320 -0.000 0.000 0.252 16 K C -1.631 174.758 176.600 -0.353 0.000 0.931 16 K CA -0.909 55.220 56.287 -0.264 0.000 0.793 16 K CB 2.096 34.488 32.500 -0.182 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 -0.726 51.362 52.037 0.085 0.000 0.744 17 A CB 1.122 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 4.461 125.700 121.223 0.026 0.000 2.294 18 L HA 0.649 4.989 4.340 -0.000 0.000 0.283 18 L C -0.714 176.182 176.870 0.042 0.000 1.015 18 L CA -0.470 54.386 54.840 0.026 0.000 0.831 18 L CB 0.959 43.037 42.059 0.031 0.000 1.217 18 L HN 0.683 nan 8.230 nan 0.000 0.420 19 V N 3.533 123.453 119.914 0.010 0.000 2.347 19 V HA 0.690 4.810 4.120 -0.000 0.000 0.280 19 V C -0.417 175.760 176.094 0.139 0.000 1.021 19 V CA -0.501 61.832 62.300 0.055 0.000 0.847 19 V CB 1.335 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 -0.851 175.802 176.600 0.088 0.000 0.880 20 E CA -1.102 55.369 56.400 0.118 0.000 0.762 20 E CB 2.809 32.561 29.700 0.087 0.000 1.180 20 E HN 0.694 nan 8.360 nan 0.000 0.416 21 R N 2.484 123.033 120.500 0.081 0.000 2.680 21 R HA 0.667 5.007 4.340 -0.000 0.000 0.269 21 R C -0.831 175.538 176.300 0.114 0.000 1.026 21 R CA 0.554 56.666 56.100 0.020 0.000 0.889 21 R CB 1.553 31.769 30.300 -0.139 0.000 1.241 21 R HN 1.013 nan 8.270 nan 0.000 0.463 22 A N 1.167 124.023 122.820 0.060 0.000 6.048 22 A HA -0.202 4.118 4.320 -0.000 0.000 0.289 22 A C 1.270 178.875 177.584 0.034 0.000 1.956 22 A CA 1.261 53.349 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 1.485 nan 8.150 nan 0.000 0.387 23 G N -2.244 106.464 108.800 -0.153 0.000 2.501 23 G HA2 0.134 4.094 3.960 -0.000 0.000 0.220 23 G HA3 0.134 4.094 3.960 -0.000 0.000 0.220 23 G C 0.530 175.234 174.900 -0.327 0.000 1.114 23 G CA 1.472 46.394 45.100 -0.297 0.000 0.757 23 G HN 0.750 nan 8.290 nan 0.000 0.559 24 Y N 0.718 121.005 120.300 -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 -0.968 57.133 58.100 0.001 0.000 1.318 24 Y CB 0.615 39.043 38.460 -0.053 0.000 1.234 24 Y HN 0.150 nan 8.280 nan 0.000 0.522 25 A N 5.316 128.250 122.820 0.190 0.000 2.498 25 A HA 0.277 4.597 4.320 -0.000 0.000 0.239 25 A C -2.233 175.461 177.584 0.182 0.000 1.068 25 A CA -1.220 50.903 52.037 0.142 0.000 0.766 25 A CB -0.522 18.547 19.000 0.115 0.000 1.003 25 A HN 0.513 nan 8.150 nan 0.000 0.497 26 P HA 0.334 nan 4.420 nan 0.000 0.270 26 P C -0.765 176.626 177.300 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 32.204 31.700 0.097 0.000 0.923 27 L N 2.295 123.612 121.223 0.156 0.000 2.381 27 L HA 0.591 4.931 4.340 -0.000 0.000 0.268 27 L C -0.972 175.945 176.870 0.077 0.000 0.997 27 L CA -0.578 54.342 54.840 0.133 0.000 0.818 27 L CB 1.826 43.982 42.059 0.162 0.000 1.310 27 L HN 0.160 nan 8.230 nan 0.000 0.416 28 N N 3.854 122.597 118.700 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 1.176 39.690 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 0.504 4.844 4.340 -0.000 0.000 0.287 29 L C -0.482 176.456 176.870 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 42.801 42.059 -0.045 0.000 1.212 29 L HN 0.459 nan 8.230 nan 0.000 0.420 30 E N 6.179 126.457 120.200 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 2.591 32.352 29.700 0.101 0.000 1.131 30 E HN 0.573 nan 8.360 nan 0.000 0.411 31 I N 2.149 122.832 120.570 0.188 0.000 2.571 31 I HA 0.308 4.478 4.170 -0.000 0.000 0.289 31 I C -1.381 174.804 176.117 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 6.552 121.162 114.554 0.095 0.000 2.848 32 T HA 0.362 4.712 4.350 -0.000 0.000 0.285 32 T C -0.519 174.215 174.700 0.056 0.000 0.995 32 T CA -0.487 61.664 62.100 0.085 0.000 0.970 32 T CB 1.776 70.697 68.868 0.089 0.000 0.976 32 T HN 0.431 nan 8.240 nan 0.000 0.441 33 V N 3.042 122.979 119.914 0.040 0.000 2.521 33 V HA 0.249 4.369 4.120 -0.000 0.000 0.286 33 V C 1.229 177.341 176.094 0.031 0.000 1.034 33 V CA -0.388 61.931 62.300 0.031 0.000 1.045 33 V CB 0.403 32.240 31.823 0.023 0.000 0.974 33 V HN 0.801 nan 8.190 nan 0.000 0.480 34 M N 3.409 123.024 119.600 0.025 0.000 2.200 34 M HA 0.102 4.582 4.480 -0.000 0.000 0.265 34 M C 0.799 177.102 176.300 0.004 0.000 1.066 34 M CA 1.490 56.793 55.300 0.006 0.000 1.127 34 M CB -0.645 31.943 32.600 -0.019 0.000 1.379 34 M HN 1.170 nan 8.290 nan 0.000 0.420 35 S N -1.482 114.224 115.700 0.010 0.000 2.658 35 S HA 0.381 4.851 4.470 -0.000 0.000 0.312 35 S C -0.626 173.986 174.600 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 -0.723 173.904 174.600 0.046 0.000 1.174 36 S CA -0.807 57.418 58.200 0.043 0.000 1.004 36 S CB 0.321 63.559 63.200 0.064 0.000 1.077 36 S HN 0.786 nan 8.310 nan 0.000 0.553 37 E N 0.837 121.071 120.200 0.057 0.000 2.670 37 E HA 0.149 4.499 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 5.052 125.035 119.914 0.114 0.000 2.385 38 V HA 0.432 4.552 4.120 -0.000 0.000 0.269 38 V C -0.362 175.801 176.094 0.115 0.000 1.043 38 V CA -0.407 61.970 62.300 0.127 0.000 0.906 38 V CB 0.684 32.601 31.823 0.157 0.000 0.995 38 V HN 0.585 nan 8.190 nan 0.000 0.467 39 L N 9.727 130.986 121.223 0.061 0.000 2.316 39 L HA 0.660 5.000 4.340 -0.000 0.000 0.280 39 L C -2.498 174.351 176.870 -0.035 0.000 1.006 39 L CA -1.830 53.005 54.840 -0.008 0.000 0.836 39 L CB 2.401 44.464 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 -0.990 176.263 177.300 -0.079 0.000 1.239 40 P CA -0.173 62.866 63.100 -0.102 0.000 0.789 40 P CB 1.406 32.991 31.700 -0.192 0.000 0.933 41 S N 1.839 117.535 115.700 -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 -0.681 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 2.425 116.994 114.554 0.024 0.000 2.932 42 T HA 0.580 4.930 4.350 -0.000 0.000 0.289 42 T C -0.798 173.938 174.700 0.059 0.000 1.039 42 T CA -1.044 61.081 62.100 0.043 0.000 1.024 42 T CB 1.008 69.850 68.868 -0.045 0.000 1.090 42 T HN 0.638 nan 8.240 nan 0.000 0.496 43 N N 1.045 119.790 118.700 0.075 0.000 2.461 43 N HA 0.242 4.982 4.740 -0.000 0.000 0.284 43 N C -1.036 174.476 175.510 0.003 0.000 1.049 43 N CA -0.707 52.373 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 0.583 nan 8.380 nan 0.000 0.499 44 Q N 1.427 121.209 119.800 -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 56.153 55.803 -0.078 0.000 0.916 44 Q CB 1.059 29.760 28.738 -0.063 0.000 1.159 44 Q HN 0.586 nan 8.270 nan 0.000 0.384 45 E N 3.287 123.378 120.200 -0.182 0.000 2.051 45 E HA -0.086 4.264 4.350 -0.000 0.000 0.189 45 E C -0.521 176.029 176.600 -0.083 0.000 0.979 45 E CA 1.311 57.625 56.400 -0.144 0.000 0.803 45 E CB 0.379 29.945 29.700 -0.222 0.000 0.761 45 E HN 0.588 nan 8.360 nan 0.000 0.451 46 Y N -3.428 116.795 120.300 -0.127 0.000 2.895 46 Y HA 0.514 5.064 4.550 -0.000 0.000 0.339 46 Y C -1.210 174.649 175.900 -0.069 0.000 1.363 46 Y CA -1.635 56.431 58.100 -0.058 0.000 1.085 46 Y CB 0.681 39.211 38.460 0.117 0.000 1.500 46 Y HN -0.273 nan 8.280 nan 0.000 0.442 47 I N 0.984 121.773 120.570 0.364 0.000 2.828 47 I HA 0.671 4.841 4.170 -0.000 0.000 0.302 47 I C -0.618 175.583 176.117 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 3.397 117.950 114.554 -0.001 0.000 2.900 48 T HA 0.789 5.139 4.350 -0.000 0.000 0.303 48 T C -1.031 173.444 174.700 -0.374 0.000 1.142 48 T CA -0.043 61.935 62.100 -0.203 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 1.555 119.859 118.600 -0.492 0.000 3.276 49 c HA 0.624 5.194 4.570 -0.000 0.000 0.370 49 c C -0.736 173.127 174.090 -0.380 0.000 1.624 49 c CA -1.093 54.710 56.329 -0.878 0.000 1.179 49 c CB 1.827 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 0.424 120.699 120.400 -0.208 0.000 2.154 50 K HA 0.613 4.933 4.320 -0.000 0.000 0.264 50 K C -0.803 175.821 176.600 0.041 0.000 1.008 50 K CA -0.107 56.211 56.287 0.052 0.000 0.937 50 K CB 0.525 33.041 32.500 0.026 0.000 1.002 50 K HN 0.516 nan 8.250 nan 0.000 0.469 51 F N -0.766 119.175 119.950 -0.015 0.000 2.518 51 F HA 0.566 5.093 4.527 -0.000 0.000 0.338 51 F C -0.197 175.592 175.800 -0.018 0.000 1.065 51 F CA -1.022 56.961 58.000 -0.029 0.000 1.012 51 F CB 1.141 40.123 39.000 -0.030 0.000 1.297 51 F HN 0.315 nan 8.300 nan 0.000 0.489 52 T N 0.192 114.788 114.554 0.070 0.000 2.848 52 T HA 0.482 4.832 4.350 -0.000 0.000 0.285 52 T C -0.930 173.808 174.700 0.063 0.000 0.995 52 T CA -0.359 61.722 62.100 -0.032 0.000 0.970 52 T CB 0.799 69.647 68.868 -0.032 0.000 0.976 52 T HN 0.839 nan 8.240 nan 0.000 0.441 53 T N 3.685 118.243 114.554 0.006 0.000 2.856 53 T HA 0.512 4.862 4.350 -0.000 0.000 0.292 53 T C -0.481 174.105 174.700 -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 4.802 124.491 119.914 -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 -0.472 61.548 62.300 -0.466 0.000 0.848 54 V CB 1.470 32.867 31.823 -0.711 0.000 0.990 54 V HN 0.716 nan 8.190 nan 0.000 0.430 55 V N 8.820 128.573 119.914 -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 -1.273 60.920 62.300 -0.179 0.000 0.848 55 V CB 1.535 33.290 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 -0.082 177.231 177.300 0.021 0.000 1.270 56 P CA -0.268 62.839 63.100 0.012 0.000 0.791 56 P CB 0.452 32.190 31.700 0.062 0.000 1.089 57 S N 0.941 116.658 115.700 0.028 0.000 2.565 57 S HA 0.309 4.779 4.470 -0.000 0.000 0.276 57 S C -2.111 172.508 174.600 0.032 0.000 1.326 57 S CA -0.640 57.576 58.200 0.027 0.000 1.045 57 S CB -0.376 62.838 63.200 0.022 0.000 0.918 57 S HN 0.321 nan 8.310 nan 0.000 0.505 58 P HA 0.239 nan 4.420 nan 0.000 0.272 58 P C -0.800 176.519 177.300 0.033 0.000 1.223 58 P CA -0.375 62.742 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 3.594 124.022 120.400 0.046 0.000 2.404 59 K HA 0.323 4.643 4.320 -0.000 0.000 0.257 59 K C -0.043 176.588 176.600 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 -0.587 120.006 120.570 0.037 0.000 2.428 60 I HA 0.524 4.694 4.170 -0.000 0.000 0.296 60 I C -0.449 175.690 176.117 0.037 0.000 0.985 60 I CA -0.534 60.795 61.300 0.048 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 5.875 126.304 120.400 0.049 0.000 2.652 61 K HA 0.445 4.765 4.320 -0.000 0.000 0.249 61 K C -1.604 175.020 176.600 0.039 0.000 0.986 61 K CA -0.392 55.917 56.287 0.037 0.000 0.867 61 K CB 1.402 33.923 32.500 0.035 0.000 1.201 61 K HN 0.863 nan 8.250 nan 0.000 0.450 62 c N 2.976 121.597 118.600 0.035 0.000 2.632 62 c HA 0.140 4.710 4.570 -0.000 0.000 0.415 62 c C 0.750 174.868 174.090 0.046 0.000 1.332 62 c CA -0.528 55.825 56.329 0.040 0.000 1.874 62 c CB -1.032 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 2.990 121.616 118.600 0.042 0.000 4.167 63 c HA 0.083 4.653 4.570 -0.000 0.000 0.302 63 c C 0.865 174.978 174.090 0.037 0.000 1.384 63 c CA 0.618 56.977 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 -0.746 108.070 108.800 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 -1.271 173.642 174.900 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 -0.392 115.318 115.700 0.017 0.000 2.437 65 S HA 0.700 5.170 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 0.532 63.737 63.200 0.008 0.000 1.004 65 S HN 0.431 nan 8.310 nan 0.000 0.475 66 L N 3.501 124.739 121.223 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 -0.110 54.749 54.840 0.032 0.000 0.798 66 L CB 1.038 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 -0.553 55.861 56.400 0.025 0.000 0.792 67 E CB 1.004 30.713 29.700 0.015 0.000 1.360 67 E HN 0.768 nan 8.360 nan 0.000 0.394 68 c N 2.372 121.001 118.600 0.050 0.000 2.539 68 c HA 0.577 5.147 4.570 -0.000 0.000 0.392 68 c C 0.417 174.557 174.090 0.083 0.000 1.269 68 c CA -0.604 55.775 56.329 0.083 0.000 2.250 68 c CB 0.649 43.229 42.510 0.116 0.000 2.584 68 c HN 0.829 nan 8.230 nan 0.000 0.589 69 Q N 1.896 121.753 119.800 0.095 0.000 2.215 69 Q HA 0.585 4.925 4.340 -0.000 0.000 0.256 69 Q C -2.407 173.658 176.000 0.109 0.000 0.972 69 Q CA -1.239 54.606 55.803 0.070 0.000 0.889 69 Q CB 1.211 29.967 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 -1.740 175.520 177.300 -0.067 0.000 1.223 70 P CA -0.076 63.078 63.100 0.089 0.000 0.784 70 P CB 0.988 32.720 31.700 0.053 0.000 0.923 71 A N 1.257 123.931 122.820 -0.244 0.000 2.475 71 A HA 0.624 4.944 4.320 -0.000 0.000 0.301 71 A C 0.922 178.288 177.584 -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 0.585 123.203 122.820 -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 -0.285 0.000 1.164 72 A CA 1.291 53.157 52.037 -0.286 0.000 0.644 72 A CB -1.028 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 -0.665 118.197 119.070 -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 -0.074 0.000 1.145 73 H CA 0.551 56.408 56.048 -0.318 0.000 1.404 73 H CB 0.404 29.723 29.762 -0.737 0.000 1.356 73 H HN 0.390 nan 8.280 nan 0.000 0.612 74 A N 1.982 124.883 122.820 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 -0.217 18.819 19.000 0.060 0.000 1.080 74 A HN 0.951 nan 8.150 nan 0.000 0.509 75 D N 0.198 120.642 120.400 0.072 0.000 2.945 75 D HA -0.234 4.406 4.640 -0.000 0.000 0.225 75 D C -0.324 176.040 176.300 0.107 0.000 1.158 75 D CA 1.066 55.090 54.000 0.040 0.000 0.805 75 D CB -1.848 38.930 40.800 -0.037 0.000 1.098 75 D HN 0.690 nan 8.370 nan 0.000 0.426 76 Y N 1.077 121.409 120.300 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 0.962 59.105 58.100 0.071 0.000 1.512 76 Y CB 0.518 39.002 38.460 0.040 0.000 1.249 76 Y HN 0.037 nan 8.280 nan 0.000 0.549 77 T N 6.008 120.181 114.554 -0.635 0.000 2.907 77 T HA 0.756 5.106 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 0.149 68.882 68.868 -0.223 0.000 1.084 77 T HN 1.022 nan 8.240 nan 0.000 0.483 78 c N 2.494 120.844 118.600 -0.416 0.000 3.302 78 c HA 0.896 5.466 4.570 -0.000 0.000 0.347 78 c C -1.594 172.438 174.090 -0.097 0.000 1.218 78 c CA -1.081 55.110 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 1.922 122.320 120.400 -0.003 0.000 2.570 79 K HA 0.628 4.948 4.320 -0.000 0.000 0.256 79 K C -1.659 174.916 176.600 -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 5.033 124.874 119.914 -0.122 0.000 2.432 80 V HA 0.442 4.562 4.120 -0.000 0.000 0.275 80 V C -0.386 175.611 176.094 -0.162 0.000 1.043 80 V CA -0.298 61.993 62.300 -0.015 0.000 0.925 80 V CB 0.345 32.160 31.823 -0.013 0.000 0.985 80 V HN 0.533 nan 8.190 nan 0.000 0.466 81 F N 2.123 122.047 119.950 -0.044 0.000 2.450 81 F HA 0.861 5.388 4.527 -0.000 0.000 0.328 81 F C 0.836 176.592 175.800 -0.072 0.000 1.068 81 F CA -0.460 57.499 58.000 -0.068 0.000 1.007 81 F CB 1.872 40.814 39.000 -0.098 0.000 1.251 81 F HN 0.592 nan 8.300 nan 0.000 0.492 82 G N -1.241 107.612 108.800 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 0.096 174.973 174.900 -0.037 0.000 1.375 82 G CA -0.436 44.667 45.100 0.006 0.000 0.890 82 G HN 1.194 nan 8.290 nan 0.000 0.476 83 G N -1.305 107.445 108.800 -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 1.242 176.031 174.900 -0.185 0.000 1.024 83 G CA 1.225 46.249 45.100 -0.127 0.000 0.784 83 G HN 1.901 nan 8.290 nan 0.000 0.507 84 V N -3.655 116.120 119.914 -0.231 0.000 2.229 84 V HA 0.191 4.311 4.120 -0.000 0.000 0.243 84 V C 1.198 176.817 176.094 -0.791 0.000 1.042 84 V CA 1.430 63.423 62.300 -0.513 0.000 1.000 84 V CB -0.582 30.932 31.823 -0.515 0.000 0.637 84 V HN 0.514 nan 8.190 nan 0.000 0.446 85 Y N 1.579 121.799 120.300 -0.133 0.000 2.426 85 Y HA 0.528 5.078 4.550 0.000 0.000 0.325 85 Y C -1.572 174.147 175.900 -0.301 0.000 0.989 85 Y CA -2.511 55.493 58.100 -0.160 0.000 1.284 85 Y CB 1.256 39.643 38.460 -0.121 0.000 1.104 85 Y HN 0.066 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 31.955 31.700 -0.389 0.000 0.791 87 F N -4.313 115.218 119.950 -0.698 0.000 3.084 87 F HA 0.346 4.873 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 -0.916 56.545 58.000 -0.898 0.000 0.993 87 F CB -0.593 37.262 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 1.650 177.986 176.300 0.059 0.000 1.065 88 M CA 1.785 57.078 55.300 -0.012 0.000 1.114 88 M CB -0.751 31.917 32.600 0.114 0.000 1.361 88 M HN 0.694 nan 8.290 nan 0.000 0.408 89 W N -0.512 120.876 121.300 0.148 0.000 2.611 89 W HA 0.271 4.931 4.660 -0.000 0.000 0.251 89 W C 1.806 178.404 176.519 0.131 0.000 1.265 89 W CA 0.486 57.898 57.345 0.111 0.000 1.295 89 W CB -1.817 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 0.977 109.713 108.800 -0.108 0.000 2.462 90 G HA2 0.115 4.075 3.960 -0.000 0.000 0.220 90 G HA3 0.115 4.075 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 1.323 46.415 45.100 -0.014 0.000 0.758 90 G HN 1.042 nan 8.290 nan 0.000 0.559 91 G N -1.189 107.641 108.800 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 46.036 45.100 -0.040 0.000 0.649 91 G HN 1.191 nan 8.290 nan 0.000 0.489 92 A N -0.038 122.590 122.820 -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 -0.305 18.545 19.000 -0.250 0.000 0.816 92 A HN 1.220 nan 8.150 nan 0.000 0.458 93 Q N -1.785 117.977 119.800 -0.065 0.000 2.487 93 Q HA -0.186 4.154 4.340 -0.000 0.000 0.279 93 Q C -0.552 175.449 176.000 0.002 0.000 1.228 93 Q CA 0.367 56.165 55.803 -0.009 0.000 0.873 93 Q CB -2.654 26.084 28.738 -0.001 0.000 1.260 93 Q HN 0.666 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 0.451 5.021 4.570 -0.000 0.000 0.359 94 c C 1.607 175.714 174.090 0.028 0.000 1.193 94 c CA -0.543 55.790 56.329 0.007 0.000 2.270 94 c CB 0.435 42.930 42.510 -0.025 0.000 2.369 94 c HN 0.597 nan 8.230 nan 0.000 0.553 95 F N 2.295 122.223 119.950 -0.037 0.000 2.074 95 F HA 0.074 4.601 4.527 -0.000 0.000 0.290 95 F C 1.660 177.436 175.800 -0.040 0.000 1.118 95 F CA 0.643 58.639 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 2.004 120.417 118.600 -0.311 0.000 2.689 96 c HA 0.089 4.659 4.570 -0.000 0.000 0.409 96 c C 1.896 175.616 174.090 -0.617 0.000 1.293 96 c CA -0.671 55.373 56.329 -0.475 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 1.901 177.868 176.300 -0.556 0.000 0.984 97 D CA 2.341 55.842 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 -1.886 113.630 115.700 -0.306 0.000 2.733 98 S HA 0.150 4.620 4.470 -0.000 0.000 0.270 98 S C 1.127 175.649 174.600 -0.131 0.000 1.062 98 S CA -0.479 57.595 58.200 -0.209 0.000 1.256 98 S CB 0.106 63.218 63.200 -0.147 0.000 1.187 98 S HN -0.091 nan 8.310 nan 0.000 0.666 99 E N 2.546 122.679 120.200 -0.111 0.000 2.401 99 E HA 0.078 4.428 4.350 -0.000 0.000 0.199 99 E C -0.130 176.449 176.600 -0.034 0.000 1.023 99 E CA 0.400 56.769 56.400 -0.051 0.000 0.859 99 E CB -0.477 29.212 29.700 -0.018 0.000 0.780 99 E HN 0.720 nan 8.360 nan 0.000 0.523 100 N N 0.374 119.044 118.700 -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 0.056 53.101 53.050 -0.009 0.000 0.947 100 N CB 0.950 39.439 38.487 0.003 0.000 1.098 100 N HN -0.019 nan 8.380 nan 0.000 0.450 101 S N 0.536 116.262 115.700 0.043 0.000 2.568 101 S HA 0.431 4.901 4.470 -0.000 0.000 0.293 101 S C -1.084 173.575 174.600 0.099 0.000 1.089 101 S CA -1.004 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 1.628 121.513 119.800 0.141 0.000 2.323 102 Q HA 0.516 4.856 4.340 -0.000 0.000 0.271 102 Q C -1.615 174.496 176.000 0.186 0.000 1.048 102 Q CA -0.606 55.284 55.803 0.144 0.000 0.792 102 Q CB 1.982 30.788 28.738 0.113 0.000 1.280 102 Q HN 0.897 nan 8.270 nan 0.000 0.441 103 M N 2.770 122.449 119.600 0.132 0.000 2.157 103 M HA 0.417 4.897 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 55.411 55.300 0.139 0.000 1.060 103 M CB 1.224 33.883 32.600 0.098 0.000 1.615 103 M HN 0.577 nan 8.290 nan 0.000 0.460 104 S N 4.000 119.804 115.700 0.173 0.000 2.568 104 S HA 0.729 5.199 4.470 -0.000 0.000 0.302 104 S C -1.359 173.288 174.600 0.078 0.000 1.082 104 S CA -0.822 57.444 58.200 0.110 0.000 1.009 104 S CB 1.849 65.112 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 -1.473 175.115 176.600 -0.020 0.000 1.065 105 E CA -1.341 55.046 56.400 -0.022 0.000 0.831 105 E CB 1.272 31.020 29.700 0.079 0.000 1.272 105 E HN 0.743 nan 8.360 nan 0.000 0.443 106 A N 0.440 123.233 122.820 -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 0.841 19.684 19.000 -0.262 0.000 1.288 106 A HN 1.032 nan 8.150 nan 0.000 0.424 107 Y N -2.621 117.630 120.300 -0.082 0.000 2.764 107 Y HA 0.795 5.345 4.550 -0.000 0.000 0.331 107 Y C -1.123 174.767 175.900 -0.018 0.000 1.280 107 Y CA -1.533 56.558 58.100 -0.015 0.000 1.065 107 Y CB 0.658 39.181 38.460 0.105 0.000 1.319 107 Y HN 0.646 nan 8.280 nan 0.000 0.453 108 V N 1.229 121.247 119.914 0.173 0.000 2.555 108 V HA 0.521 4.641 4.120 -0.000 0.000 0.302 108 V C -0.659 175.543 176.094 0.181 0.000 1.038 108 V CA -0.685 61.669 62.300 0.091 0.000 0.887 108 V CB 1.486 33.277 31.823 -0.053 0.000 0.991 108 V HN 0.818 nan 8.190 nan 0.000 0.434 109 E N 3.069 123.360 120.200 0.152 0.000 2.277 109 E HA 0.579 4.929 4.350 -0.000 0.000 0.266 109 E C -1.112 175.564 176.600 0.128 0.000 0.901 109 E CA -0.858 55.631 56.400 0.149 0.000 0.782 109 E CB 1.931 31.705 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 0.790 177.681 176.870 0.036 0.000 1.207 110 L CA -0.114 54.758 54.840 0.053 0.000 0.855 110 L CB 0.544 42.600 42.059 -0.004 0.000 1.114 110 L HN 0.633 nan 8.230 nan 0.000 0.485 111 S N 2.024 117.735 115.700 0.018 0.000 2.580 111 S HA 0.170 4.640 4.470 -0.000 0.000 0.266 111 S C 1.083 175.668 174.600 -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 64.475 63.200 -0.049 0.000 0.898 111 S HN 0.698 nan 8.310 nan 0.000 0.555 112 A N 0.940 123.746 122.820 -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 1.466 53.491 52.037 -0.019 0.000 0.620 112 A CB -1.042 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 -0.869 119.520 120.400 -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 0.699 54.695 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 0.849 119.417 118.600 -0.053 0.000 2.413 114 c HA -0.137 4.433 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 1.432 57.706 56.329 -0.092 0.000 1.735 114 c CB -0.988 41.447 42.510 -0.124 0.000 2.031 114 c HN 0.387 nan 8.230 nan 0.000 0.474 115 A N -0.184 122.577 122.820 -0.098 0.000 1.940 115 A HA -0.122 4.198 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 2.398 54.364 52.037 -0.118 0.000 0.631 115 A CB -0.854 18.098 19.000 -0.079 0.000 0.814 115 A HN 0.671 nan 8.150 nan 0.000 0.446 116 S N 0.120 115.833 115.700 0.022 0.000 2.349 116 S HA -0.074 4.396 4.470 -0.000 0.000 0.216 116 S C 0.680 175.348 174.600 0.113 0.000 1.033 116 S CA 1.190 59.424 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 0.885 nan 8.310 nan 0.000 0.426 117 D N 0.995 121.460 120.400 0.108 0.000 2.498 117 D HA 0.462 5.102 4.640 -0.000 0.000 0.247 117 D C -0.410 175.950 176.300 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 -1.081 117.895 119.070 -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 30.480 29.762 -0.186 0.000 1.868 118 H HN 0.656 nan 8.280 nan 0.000 0.600 119 A N 0.661 123.506 122.820 0.043 0.000 2.454 119 A HA 0.556 4.876 4.320 -0.000 0.000 0.302 119 A C -0.952 176.676 177.584 0.074 0.000 1.079 119 A CA -0.721 51.361 52.037 0.074 0.000 0.731 119 A CB 2.024 21.206 19.000 0.304 0.000 1.299 119 A HN 0.777 nan 8.150 nan 0.000 0.413 120 Q N 0.912 120.716 119.800 0.006 0.000 2.340 120 Q HA 0.752 5.093 4.340 -0.000 0.000 0.268 120 Q C -0.641 175.261 176.000 -0.164 0.000 1.031 120 Q CA -0.770 55.004 55.803 -0.049 0.000 0.804 120 Q CB 2.090 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 4.388 126.904 122.820 -0.507 0.000 2.260 121 A HA 0.641 4.961 4.320 -0.000 0.000 0.308 121 A C -0.957 176.243 177.584 -0.640 0.000 1.254 121 A CA -0.621 50.858 52.037 -0.931 0.000 0.874 121 A CB 0.373 17.836 19.000 -2.562 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 -0.141 0.000 3.170 122 I HA 0.531 4.701 4.170 -0.000 0.000 0.312 122 I C -0.819 175.376 176.117 0.129 0.000 1.085 122 I CA -0.943 60.341 61.300 -0.027 0.000 0.999 122 I CB 2.046 40.032 38.000 -0.023 0.000 1.233 122 I HN 0.394 nan 8.210 nan 0.000 0.467 123 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 1.763 34.125 32.500 -0.231 0.000 1.124 123 K HN 0.298 nan 8.250 nan 0.000 0.437 124 V N 4.189 123.895 119.914 -0.346 0.000 2.508 124 V HA 0.088 4.208 4.120 -0.000 0.000 0.281 124 V C 0.147 176.010 176.094 -0.385 0.000 1.041 124 V CA -0.045 62.102 62.300 -0.256 0.000 1.016 124 V CB 0.058 31.799 31.823 -0.136 0.000 0.984 124 V HN 0.619 nan 8.190 nan 0.000 0.478 125 H N 0.882 119.867 119.070 -0.141 0.000 2.754 125 H HA 0.436 4.992 4.556 -0.000 0.000 0.352 125 H C 0.526 175.829 175.328 -0.042 0.000 1.213 125 H CA -0.318 55.678 56.048 -0.086 0.000 1.244 125 H CB 1.005 30.733 29.762 -0.057 0.000 1.843 125 H HN 0.710 nan 8.280 nan 0.000 0.587 126 T N 0.071 114.718 114.554 0.155 0.000 2.576 126 T HA 0.184 4.534 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 -0.314 61.837 62.100 0.084 0.000 1.286 126 T CB -0.747 68.166 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 0.741 5.061 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 0.153 19.187 19.000 0.056 0.000 1.047 127 A HN 1.637 nan 8.150 nan 0.000 0.494 128 A N 0.526 123.384 122.820 0.064 0.000 2.423 128 A HA 0.738 5.058 4.320 -0.000 0.000 0.304 128 A C -0.467 177.184 177.584 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 1.677 121.356 119.600 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 1.466 34.124 32.600 0.097 0.000 1.673 129 M HN 0.862 nan 8.290 nan 0.000 0.441 130 K N 2.498 122.929 120.400 0.051 0.000 2.761 130 K HA 0.712 5.032 4.320 -0.000 0.000 0.286 130 K C -1.489 175.087 176.600 -0.041 0.000 1.019 130 K CA -0.685 55.576 56.287 -0.044 0.000 1.070 130 K CB 1.199 33.672 32.500 -0.045 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 1.132 32.945 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 0.530 175.471 174.900 0.068 0.000 1.152 132 G CA 0.454 45.572 45.100 0.031 0.000 0.789 132 G HN 0.945 nan 8.290 nan 0.000 0.531 133 L N 0.861 122.114 121.223 0.049 0.000 2.667 133 L HA -0.017 4.323 4.340 -0.000 0.000 0.296 133 L C 0.697 177.625 176.870 0.097 0.000 1.252 133 L CA 0.484 55.357 54.840 0.055 0.000 0.891 133 L CB 0.226 42.301 42.059 0.027 0.000 1.141 133 L HN 0.197 nan 8.230 nan 0.000 0.501 134 R N 6.263 126.820 120.500 0.096 0.000 2.337 134 R HA 0.486 4.826 4.340 -0.000 0.000 0.319 134 R C -0.892 175.464 176.300 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 4.657 125.277 120.570 0.083 0.000 2.577 135 I HA 0.507 4.677 4.170 -0.000 0.000 0.305 135 I C -1.156 175.025 176.117 0.106 0.000 0.986 135 I CA -0.798 60.556 61.300 0.090 0.000 1.189 135 I CB 1.749 39.800 38.000 0.085 0.000 1.355 135 I HN 0.376 nan 8.210 nan 0.000 0.476 136 V N 6.119 126.118 119.914 0.143 0.000 3.048 136 V HA 0.488 4.608 4.120 -0.000 0.000 0.303 136 V C -1.794 174.440 176.094 0.233 0.000 1.214 136 V CA -0.585 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 1.390 121.677 120.300 -0.022 0.000 2.264 137 Y HA 0.665 5.215 4.550 -0.000 0.000 0.315 137 Y C 0.149 176.027 175.900 -0.036 0.000 1.262 137 Y CA -0.043 58.037 58.100 -0.033 0.000 1.176 137 Y CB 0.827 39.251 38.460 -0.060 0.000 1.283 137 Y HN 1.558 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 -0.546 174.242 174.900 -0.187 0.000 1.248 138 G CA 0.591 45.598 45.100 -0.154 0.000 0.982 138 G HN 0.911 nan 8.290 nan 0.000 0.571 139 N N 1.210 119.736 118.700 -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 39.975 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 -0.282 61.729 62.100 -0.147 0.000 1.549 140 T CB -0.459 68.288 68.868 -0.201 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 0.893 63.003 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 2.407 118.106 115.700 -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 -0.016 0.000 1.338 142 S CA -0.976 57.190 58.200 -0.057 0.000 1.045 142 S CB -0.176 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 0.513 120.462 119.950 -0.003 0.000 2.483 143 F HA 0.870 5.397 4.527 -0.000 0.000 0.329 143 F C -0.753 175.043 175.800 -0.008 0.000 1.064 143 F CA -1.691 56.307 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 2.619 123.898 121.223 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 2.067 44.083 42.059 -0.071 0.000 1.294 144 L HN 0.646 nan 8.230 nan 0.000 0.405 145 D N 2.839 123.272 120.400 0.055 0.000 2.345 145 D HA 0.500 5.140 4.640 -0.000 0.000 0.247 145 D C -0.133 176.100 176.300 -0.111 0.000 1.108 145 D CA 0.268 54.257 54.000 -0.019 0.000 0.894 145 D CB 2.397 43.173 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 0.504 120.816 120.300 0.019 0.000 2.308 147 Y HA 0.648 5.198 4.550 -0.000 0.000 0.329 147 Y C 0.637 176.548 175.900 0.017 0.000 1.111 147 Y CA -0.533 57.579 58.100 0.019 0.000 1.179 147 Y CB 1.764 40.232 38.460 0.014 0.000 1.201 147 Y HN 0.471 nan 8.280 nan 0.000 0.483 148 V N 5.419 125.427 119.914 0.157 0.000 2.184 148 V HA 0.210 4.330 4.120 -0.000 0.000 0.262 148 V C -0.422 175.731 176.094 0.098 0.000 1.209 148 V CA -0.488 61.869 62.300 0.096 0.000 1.070 148 V CB -1.322 30.541 31.823 0.066 0.000 1.244 148 V HN 0.820 nan 8.190 nan 0.000 0.477 149 N N 1.840 120.598 118.700 0.097 0.000 2.509 149 N HA 0.357 5.097 4.740 -0.000 0.000 0.280 149 N C 1.062 176.599 175.510 0.046 0.000 1.306 149 N CA -0.175 52.915 53.050 0.066 0.000 0.782 149 N CB 1.895 40.414 38.487 0.054 0.000 1.493 149 N HN 0.156 nan 8.380 nan 0.000 0.498 150 G N -0.307 108.511 108.800 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 1.050 46.163 45.100 0.021 0.000 0.766 150 G HN 0.332 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 1.688 177.796 176.094 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 4.129 118.707 114.554 0.040 0.000 2.778 152 T HA 0.098 4.448 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 61.859 62.100 0.068 0.000 1.193 152 T CB 0.433 69.394 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 1.184 32.897 31.700 0.021 0.000 1.265 154 G N -1.093 107.720 108.800 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 -1.225 173.677 174.900 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 -1.217 113.335 114.554 -0.002 0.000 2.824 155 T HA 0.802 5.152 4.350 -0.000 0.000 0.280 155 T C -0.123 174.573 174.700 -0.007 0.000 0.995 155 T CA -0.801 61.296 62.100 -0.005 0.000 1.009 155 T CB 2.008 70.872 68.868 -0.006 0.000 0.955 155 T HN 1.159 nan 8.240 nan 0.000 0.452 156 S N 1.834 117.538 115.700 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 64.164 63.200 0.033 0.000 1.053 156 S HN 1.039 nan 8.310 nan 0.000 0.482 157 K N 2.861 123.288 120.400 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 1.155 57.479 56.287 0.062 0.000 0.721 157 K CB -1.556 30.995 32.500 0.085 0.000 1.293 157 K HN 0.854 nan 8.250 nan 0.000 0.475 158 D N -1.434 118.983 120.400 0.029 0.000 3.012 158 D HA -0.213 4.427 4.640 -0.000 0.000 0.222 158 D C -0.517 175.779 176.300 -0.006 0.000 1.167 158 D CA 1.719 55.723 54.000 0.007 0.000 0.854 158 D CB -0.806 39.994 40.800 0.000 0.000 1.107 158 D HN 0.436 nan 8.370 nan 0.000 0.421 159 L N -0.277 120.944 121.223 -0.003 0.000 2.362 159 L HA 0.365 4.705 4.340 -0.000 0.000 0.275 159 L C 0.718 177.564 176.870 -0.040 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 2.351 122.728 120.400 -0.039 0.000 2.270 160 K HA 0.448 4.768 4.320 -0.000 0.000 0.276 160 K C -0.603 175.983 176.600 -0.024 0.000 1.023 160 K CA -0.221 56.054 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 4.333 124.240 119.914 -0.011 0.000 2.789 161 V HA 0.516 4.636 4.120 -0.000 0.000 0.311 161 V C -1.450 174.646 176.094 0.004 0.000 1.073 161 V CA -0.893 61.401 62.300 -0.010 0.000 0.921 161 V CB 1.880 33.697 31.823 -0.011 0.000 1.009 161 V HN 0.517 nan 8.190 nan 0.000 0.426 162 I N 5.675 126.248 120.570 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 1.498 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 5.619 128.449 122.820 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 -0.155 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 2.846 111.651 108.800 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 44.180 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 0.216 177.532 177.300 0.028 0.000 1.183 165 P CA 0.256 63.374 63.100 0.031 0.000 0.763 165 P CB 0.477 32.193 31.700 0.027 0.000 0.807 166 I N 2.148 122.744 120.570 0.044 0.000 2.752 166 I HA -0.130 4.040 4.170 -0.000 0.000 0.287 166 I C 2.103 178.238 176.117 0.030 0.000 1.188 166 I CA 0.407 61.732 61.300 0.043 0.000 1.427 166 I CB 0.187 38.240 38.000 0.087 0.000 1.365 166 I HN 0.428 nan 8.210 nan 0.000 0.585 167 S N 3.976 119.665 115.700 -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 0.591 58.767 58.200 -0.041 0.000 0.964 167 S CB -0.179 62.958 63.200 -0.105 0.000 0.763 167 S HN 0.812 nan 8.310 nan 0.000 0.512 168 A N 0.790 123.649 122.820 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 0.959 20.157 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 -0.096 63.154 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 0.783 5.310 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 2.228 40.584 39.000 -1.072 0.000 1.186 170 F HN 0.662 nan 8.300 nan 0.000 0.456 171 T N 2.389 116.140 114.554 -1.338 0.000 2.923 171 T HA 0.440 4.790 4.350 -0.000 0.000 0.311 171 T C -2.770 171.332 174.700 -0.995 0.000 1.183 171 T CA -1.739 59.907 62.100 -0.756 0.000 1.020 171 T CB 1.944 70.652 68.868 -0.267 0.000 1.165 171 T HN 0.279 nan 8.240 nan 0.000 0.482 172 P HA 0.294 nan 4.420 nan 0.000 0.245 172 P C -0.683 176.141 177.300 -0.794 0.000 1.212 172 P CA 0.215 62.926 63.100 -0.649 0.000 0.774 172 P CB -0.196 31.112 31.700 -0.653 0.000 0.999 173 F N 0.999 120.839 119.950 -0.183 0.000 2.458 173 F HA 0.250 4.777 4.527 -0.000 0.000 0.336 173 F C 1.081 176.804 175.800 -0.128 0.000 1.114 173 F CA -1.334 56.599 58.000 -0.112 0.000 0.987 173 F CB 0.899 39.850 39.000 -0.082 0.000 1.130 173 F HN -0.179 nan 8.300 nan 0.000 0.458 174 D N 0.397 120.851 120.400 0.088 0.000 2.478 174 D HA 0.046 4.686 4.640 -0.000 0.000 0.274 174 D C 1.011 177.332 176.300 0.035 0.000 1.234 174 D CA -0.149 53.870 54.000 0.031 0.000 1.069 174 D CB 0.126 40.936 40.800 0.017 0.000 1.113 174 D HN 0.695 nan 8.370 nan 0.000 0.571 175 H N -0.742 118.294 119.070 -0.055 0.000 2.353 175 H HA 0.070 4.626 4.556 -0.000 0.000 0.300 175 H C 0.022 175.299 175.328 -0.084 0.000 1.090 175 H CA 1.386 57.379 56.048 -0.091 0.000 1.327 175 H CB 0.297 29.992 29.762 -0.111 0.000 1.383 175 H HN 0.163 nan 8.280 nan 0.000 0.508 176 K N 0.303 120.699 120.400 -0.006 0.000 2.221 176 K HA 0.506 4.826 4.320 -0.000 0.000 0.258 176 K C -1.378 175.273 176.600 0.085 0.000 0.944 176 K CA -0.783 55.477 56.287 -0.044 0.000 0.823 176 K CB 3.194 35.442 32.500 -0.420 0.000 1.113 176 K HN -0.072 nan 8.250 nan 0.000 0.431 177 V N 1.742 121.789 119.914 0.222 0.000 3.130 177 V HA 0.530 4.650 4.120 -0.000 0.000 0.310 177 V C -0.909 175.372 176.094 0.313 0.000 1.158 177 V CA -0.946 61.511 62.300 0.260 0.000 1.029 177 V CB 2.430 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 2.407 122.497 119.914 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 61.972 62.300 0.190 0.000 0.954 178 V CB 2.169 34.006 31.823 0.023 0.000 1.022 178 V HN 0.687 nan 8.190 nan 0.000 0.427 179 I N 2.514 123.178 120.570 0.157 0.000 2.466 179 I HA 0.401 4.571 4.170 -0.000 0.000 0.289 179 I C -0.897 175.331 176.117 0.186 0.000 1.026 179 I CA -0.505 60.919 61.300 0.208 0.000 1.078 179 I CB 1.845 39.909 38.000 0.106 0.000 1.249 179 I HN 0.750 nan 8.210 nan 0.000 0.429 180 H N 6.234 125.435 119.070 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 -0.610 55.550 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 1.780 122.267 120.500 -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 -0.023 0.000 1.046 181 R CB -1.558 28.673 30.300 -0.116 0.000 2.920 181 R HN 1.056 nan 8.270 nan 0.000 0.506 182 G N -0.048 108.807 108.800 0.093 0.000 2.254 182 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.225 182 G HA3 -0.270 3.690 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 45.101 45.100 0.098 0.000 0.622 182 G HN 0.437 nan 8.290 nan 0.000 0.507 183 L N 0.561 121.903 121.223 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 -1.193 53.752 54.840 0.174 0.000 0.820 183 L CB 2.396 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 3.058 123.012 119.914 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 62.233 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 4.806 125.232 120.300 0.211 0.000 2.338 185 Y HA 0.501 5.051 4.550 -0.000 0.000 0.333 185 Y C 0.500 176.542 175.900 0.236 0.000 0.968 185 Y CA -1.047 57.180 58.100 0.211 0.000 1.123 185 Y CB 1.456 40.062 38.460 0.243 0.000 1.165 185 Y HN 0.591 nan 8.280 nan 0.000 0.452 186 N N 2.824 121.701 118.700 0.295 0.000 2.492 186 N HA 0.113 4.853 4.740 -0.000 0.000 0.262 186 N C -1.066 174.652 175.510 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 39.199 38.487 0.121 0.000 1.078 186 N HN 0.721 nan 8.380 nan 0.000 0.454 187 Y N -0.177 120.186 120.300 0.106 0.000 2.713 187 Y HA 0.146 4.696 4.550 0.000 0.000 0.335 187 Y C -1.515 174.357 175.900 -0.046 0.000 1.222 187 Y CA -0.993 57.150 58.100 0.071 0.000 1.061 187 Y CB 1.550 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 2.796 122.846 120.400 -0.584 0.000 2.434 188 D HA 0.243 4.883 4.640 -0.000 0.000 0.275 188 D C -1.005 175.220 176.300 -0.125 0.000 1.172 188 D CA -0.312 53.447 54.000 -0.401 0.000 0.916 188 D CB -0.333 40.247 40.800 -0.368 0.000 1.041 188 D HN 0.308 nan 8.370 nan 0.000 0.501 189 F N 0.936 121.104 119.950 0.364 0.000 2.444 189 F HA 0.686 5.213 4.527 0.000 0.000 0.331 189 F C -2.215 173.821 175.800 0.393 0.000 1.167 189 F CA -2.366 55.926 58.000 0.486 0.000 1.262 189 F CB -0.755 38.576 39.000 0.552 0.000 1.196 189 F HN 0.011 nan 8.300 nan 0.000 0.583 190 P HA 0.126 nan 4.420 nan 0.000 0.274 190 P C -0.421 177.274 177.300 0.658 0.000 1.237 190 P CA -0.282 63.106 63.100 0.480 0.000 0.793 190 P CB 0.600 32.483 31.700 0.305 0.000 0.977 191 E N 0.184 120.636 120.200 0.421 0.000 2.376 191 E HA 0.049 4.399 4.350 -0.000 0.000 0.254 191 E C -0.444 176.347 176.600 0.318 0.000 1.213 191 E CA -0.254 56.419 56.400 0.454 0.000 0.945 191 E CB 0.147 30.020 29.700 0.290 0.000 1.057 191 E HN 0.376 nan 8.360 nan 0.000 0.479 192 Y N -0.090 120.342 120.300 0.219 0.000 2.465 192 Y HA 0.236 4.786 4.550 -0.000 0.000 0.331 192 Y C 1.256 177.158 175.900 0.005 0.000 1.102 192 Y CA 1.614 59.740 58.100 0.044 0.000 1.358 192 Y CB 0.200 38.726 38.460 0.109 0.000 1.213 192 Y HN 0.682 nan 8.280 nan 0.000 0.525 193 G N 3.067 111.555 108.800 -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 1.015 175.818 174.900 -0.162 0.000 0.990 193 G CA 0.338 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 0.935 123.694 122.820 -0.101 0.000 1.970 194 A HA 0.526 4.846 4.320 -0.000 0.000 0.216 194 A C 1.701 179.258 177.584 -0.044 0.000 1.170 194 A CA 1.384 53.408 52.037 -0.022 0.000 0.645 194 A CB -0.549 18.495 19.000 0.074 0.000 0.816 194 A HN 1.660 nan 8.150 nan 0.000 0.447 195 M N -0.273 119.252 119.600 -0.125 0.000 2.146 195 M HA -0.093 4.387 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 3.203 123.597 120.400 -0.011 0.000 2.267 196 K HA 0.687 5.007 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 1.652 34.188 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 0.091 177.422 177.300 0.050 0.000 1.218 197 P CA 0.333 63.434 63.100 0.003 0.000 0.780 197 P CB 0.550 32.250 31.700 -0.000 0.000 0.901 198 G N 0.753 109.596 108.800 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 45.588 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 -0.334 177.389 177.584 0.230 0.000 1.101 199 A CA -0.481 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 2.155 60.227 58.000 0.121 0.000 1.232 200 F CB 0.400 39.406 39.000 0.009 0.000 1.044 200 F HN 1.750 nan 8.300 nan 0.000 0.560 201 G N 4.163 112.629 108.800 -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 0.769 175.499 174.900 -0.282 0.000 0.984 201 G CA 0.344 45.189 45.100 -0.426 0.000 0.660 201 G HN 0.842 nan 8.290 nan 0.000 0.525 202 D N 0.407 120.700 120.400 -0.179 0.000 2.182 202 D HA -0.069 4.571 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 1.529 55.430 54.000 -0.166 0.000 0.847 202 D CB -0.258 40.475 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 2.121 40.018 38.000 -0.172 0.000 1.251 203 I HN -0.278 nan 8.210 nan 0.000 0.424 204 Q N 4.466 124.062 119.800 -0.340 0.000 2.315 204 Q HA 0.837 5.177 4.340 -0.000 0.000 0.273 204 Q C -1.385 174.613 176.000 -0.004 0.000 1.053 204 Q CA -0.953 54.651 55.803 -0.332 0.000 0.817 204 Q CB 2.864 31.115 28.738 -0.811 0.000 1.326 204 Q HN 0.957 nan 8.270 nan 0.000 0.423 205 A N 0.304 123.229 122.820 0.175 0.000 2.449 205 A HA 0.549 4.869 4.320 -0.000 0.000 0.302 205 A C 0.700 178.386 177.584 0.170 0.000 1.048 205 A CA -0.326 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 -0.694 113.873 114.554 0.021 0.000 2.720 206 T HA -0.010 4.340 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 2.023 64.075 62.100 -0.081 0.000 1.144 206 T CB -0.228 68.529 68.868 -0.185 0.000 0.864 206 T HN 1.174 nan 8.240 nan 0.000 0.444 207 S N -1.331 114.349 115.700 -0.034 0.000 2.667 207 S HA 0.586 5.056 4.470 -0.000 0.000 0.292 207 S C 0.550 175.104 174.600 -0.076 0.000 1.126 207 S CA -0.875 57.297 58.200 -0.048 0.000 0.881 207 S CB 1.263 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 1.903 123.047 121.223 -0.132 0.000 2.083 208 L HA 0.015 4.355 4.340 -0.000 0.000 0.209 208 L C 2.763 179.551 176.870 -0.137 0.000 1.083 208 L CA 2.153 56.860 54.840 -0.222 0.000 0.752 208 L CB -1.219 40.651 42.059 -0.314 0.000 0.899 208 L HN 0.848 nan 8.230 nan 0.000 0.433 209 T N -1.125 113.374 114.554 -0.093 0.000 2.770 209 T HA -0.054 4.296 4.350 -0.000 0.000 0.258 209 T C 1.061 175.731 174.700 -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 1.745 117.417 115.700 -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 -0.041 58.137 58.200 -0.036 0.000 1.018 210 S CB 0.258 63.436 63.200 -0.037 0.000 0.726 210 S HN 0.380 nan 8.310 nan 0.000 0.506 211 K N 1.645 122.028 120.400 -0.028 0.000 2.280 211 K HA -0.042 4.278 4.320 -0.000 0.000 0.202 211 K C 0.488 177.076 176.600 -0.021 0.000 1.047 211 K CA 1.308 57.579 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 0.110 120.504 120.400 -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 -0.644 53.361 54.000 0.008 0.000 0.891 212 D CB 1.288 42.102 40.800 0.022 0.000 1.186 212 D HN -0.159 nan 8.370 nan 0.000 0.432 213 L N 1.219 122.462 121.223 0.034 0.000 2.455 213 L HA 0.503 4.843 4.340 -0.000 0.000 0.264 213 L C -1.620 175.233 176.870 -0.027 0.000 0.968 213 L CA -0.913 53.942 54.840 0.024 0.000 0.827 213 L CB 1.834 43.896 42.059 0.005 0.000 1.317 213 L HN 0.523 nan 8.230 nan 0.000 0.407 214 I N 2.594 123.088 120.570 -0.126 0.000 2.378 214 I HA 0.975 5.145 4.170 -0.000 0.000 0.291 214 I C -0.447 175.518 176.117 -0.253 0.000 0.992 214 I CA -0.575 60.583 61.300 -0.237 0.000 1.154 214 I CB 1.553 39.264 38.000 -0.482 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 -0.195 0.000 2.486 215 A HA 0.877 5.197 4.320 -0.000 0.000 0.300 215 A C -0.504 176.962 177.584 -0.197 0.000 1.048 215 A CA -0.242 51.663 52.037 -0.221 0.000 0.696 215 A CB 1.606 20.473 19.000 -0.222 0.000 1.278 215 A HN 1.184 nan 8.150 nan 0.000 0.405 216 S N 0.196 115.766 115.700 -0.217 0.000 2.356 216 S HA 0.348 4.818 4.470 -0.000 0.000 0.171 216 S C 0.291 174.786 174.600 -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 63.179 63.200 -0.121 0.000 1.271 216 S HN 1.396 nan 8.310 nan 0.000 0.427 217 T N -2.202 112.217 114.554 -0.225 0.000 3.100 217 T HA 0.173 4.523 4.350 -0.000 0.000 0.253 217 T C -0.003 174.649 174.700 -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 67.941 68.868 -0.426 0.000 0.953 217 T HN 0.478 nan 8.240 nan 0.000 0.515 218 D N 0.460 120.824 120.400 -0.060 0.000 2.716 218 D HA -0.124 4.516 4.640 -0.000 0.000 0.239 218 D C -0.564 175.742 176.300 0.010 0.000 1.125 218 D CA 0.236 54.227 54.000 -0.015 0.000 0.681 218 D CB -1.840 38.965 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 0.305 176.438 176.117 0.026 0.000 1.051 219 I CA -0.003 61.306 61.300 0.016 0.000 1.375 219 I CB 0.517 38.491 38.000 -0.043 0.000 1.407 219 I HN 0.100 nan 8.210 nan 0.000 0.516 220 R N 6.245 126.795 120.500 0.084 0.000 2.575 220 R HA 0.492 4.832 4.340 -0.000 0.000 0.293 220 R C -1.513 174.864 176.300 0.128 0.000 0.983 220 R CA -0.951 55.193 56.100 0.074 0.000 0.887 220 R CB 1.368 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 3.693 124.982 121.223 0.109 0.000 2.436 221 L HA 0.371 4.711 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 0.158 55.099 54.840 0.167 0.000 0.815 221 L CB 0.818 42.986 42.059 0.183 0.000 1.109 221 L HN 0.531 nan 8.230 nan 0.000 0.462 222 L N 2.686 124.009 121.223 0.167 0.000 2.309 222 L HA 0.525 4.865 4.340 -0.000 0.000 0.261 222 L C -0.397 176.476 176.870 0.004 0.000 1.021 222 L CA -0.550 54.360 54.840 0.116 0.000 0.823 222 L CB 1.457 43.533 42.059 0.029 0.000 1.366 222 L HN 0.504 nan 8.230 nan 0.000 0.423 223 K N 1.321 121.756 120.400 0.058 0.000 2.249 223 K HA 0.467 4.787 4.320 -0.000 0.000 0.280 223 K C -2.401 173.988 176.600 -0.351 0.000 1.033 223 K CA -1.363 54.834 56.287 -0.149 0.000 0.946 223 K CB 1.002 33.613 32.500 0.185 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 -1.303 175.862 177.300 -0.225 0.000 1.239 224 P CA -0.310 62.500 63.100 -0.482 0.000 0.789 224 P CB 1.381 32.743 31.700 -0.563 0.000 0.933 225 S N 1.475 117.180 115.700 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 0.803 64.052 63.200 0.083 0.000 0.978 225 S HN 0.553 nan 8.310 nan 0.000 0.489 226 A N 3.224 126.056 122.820 0.020 0.000 2.548 226 A HA 0.398 4.718 4.320 -0.000 0.000 0.247 226 A C 0.928 178.631 177.584 0.199 0.000 1.067 226 A CA 0.431 52.543 52.037 0.126 0.000 0.757 226 A CB -0.075 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 0.022 32.587 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 -0.327 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 5.047 124.947 119.914 -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 63.128 62.300 0.002 0.000 1.105 229 V CB -0.548 31.106 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 0.050 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 -0.596 55.461 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 2.640 122.522 119.914 -0.053 0.000 2.445 231 V HA 0.412 4.532 4.120 -0.000 0.000 0.283 231 V C -2.752 173.360 176.094 0.030 0.000 1.014 231 V CA -1.391 60.827 62.300 -0.137 0.000 0.852 231 V CB 1.405 33.209 31.823 -0.031 0.000 1.021 231 V HN 0.659 nan 8.190 nan 0.000 0.435 232 P HA 0.562 nan 4.420 nan 0.000 0.281 232 P C -1.783 175.569 177.300 0.086 0.000 1.264 232 P CA -0.182 62.919 63.100 0.001 0.000 0.824 232 P CB 1.249 32.944 31.700 -0.008 0.000 1.092 233 Y N -3.490 116.821 120.300 0.020 0.000 2.656 233 Y HA 0.698 5.248 4.550 -0.000 0.000 0.334 233 Y C -1.130 174.789 175.900 0.032 0.000 1.179 233 Y CA -1.059 57.054 58.100 0.022 0.000 1.050 233 Y CB 0.484 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 2.358 117.038 114.554 0.210 0.000 2.824 234 T HA 0.557 4.907 4.350 -0.000 0.000 0.282 234 T C -1.227 173.601 174.700 0.212 0.000 0.993 234 T CA -0.675 61.505 62.100 0.134 0.000 0.967 234 T CB 1.751 70.666 68.868 0.078 0.000 0.960 234 T HN 0.730 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 -1.819 174.279 176.000 0.162 0.000 1.038 235 Q CA -0.978 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 1.144 124.056 122.820 0.153 0.000 2.312 236 A HA 0.623 4.943 4.320 -0.000 0.000 0.326 236 A C -0.187 177.530 177.584 0.221 0.000 1.172 236 A CA -0.208 51.915 52.037 0.143 0.000 0.821 236 A CB 1.017 20.076 19.000 0.099 0.000 1.166 236 A HN 0.791 nan 8.150 nan 0.000 0.493 237 S N 1.892 117.701 115.700 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 0.860 116.731 115.700 0.284 0.000 2.537 238 S HA 0.303 4.773 4.470 -0.000 0.000 0.286 238 S C 1.346 176.135 174.600 0.314 0.000 1.299 238 S CA -0.427 58.039 58.200 0.442 0.000 1.067 238 S CB 0.386 63.737 63.200 0.252 0.000 0.864 238 S HN 1.122 nan 8.310 nan 0.000 0.494 239 G N 1.789 110.772 108.800 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 0.301 45.543 45.100 0.237 0.000 0.775 239 G HN 0.736 nan 8.290 nan 0.000 0.547 240 F N 1.273 121.322 119.950 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 0.251 0.000 1.103 240 F CA 1.821 59.932 58.000 0.186 0.000 1.248 240 F CB -0.137 38.932 39.000 0.116 0.000 0.999 240 F HN 0.289 nan 8.300 nan 0.000 0.475 241 E N -0.334 119.982 120.200 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 1.328 57.761 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 -0.460 119.184 119.600 0.074 0.000 2.108 242 M HA -0.172 4.308 4.480 -0.000 0.000 0.261 242 M C 1.985 178.301 176.300 0.027 0.000 1.066 242 M CA 1.201 56.537 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 1.684 122.906 121.300 -0.129 0.000 2.402 243 W HA -0.221 4.439 4.660 -0.000 0.000 0.286 243 W C 2.311 178.631 176.519 -0.332 0.000 1.221 243 W CA 1.688 58.920 57.345 -0.189 0.000 1.257 243 W CB -0.167 29.235 29.460 -0.097 0.000 1.120 243 W HN 0.112 nan 8.180 nan 0.000 0.551 244 K N 0.864 121.079 120.400 -0.307 0.000 2.152 244 K HA -0.260 4.060 4.320 -0.000 0.000 0.206 244 K C 1.930 178.237 176.600 -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 31.533 32.500 -0.289 0.000 0.721 244 K HN 0.137 nan 8.250 nan 0.000 0.447 245 N N 1.158 119.656 118.700 -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 1.372 54.261 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 -0.103 115.033 115.700 -0.940 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 -0.469 0.000 1.033 247 S CA 0.859 58.296 58.200 -1.272 0.000 1.017 247 S CB -1.095 61.360 63.200 -1.243 0.000 0.941 247 S HN 0.777 nan 8.310 nan 0.000 0.430 248 G N 2.379 111.076 108.800 -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 44.789 45.100 0.017 0.000 0.893 248 G HN 1.097 nan 8.290 nan 0.000 0.569 249 R N 0.768 121.354 120.500 0.142 0.000 2.638 249 R HA 0.295 4.635 4.340 -0.000 0.000 0.351 249 R C -2.334 173.966 176.300 -0.001 0.000 0.871 249 R CA -0.026 56.119 56.100 0.076 0.000 1.091 249 R CB -0.029 30.309 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 0.460 177.590 177.300 -0.284 0.000 1.267 250 P CA -0.696 62.085 63.100 -0.532 0.000 0.815 250 P CB 1.098 32.565 31.700 -0.389 0.000 0.989 251 L N 2.319 123.375 121.223 -0.278 0.000 2.291 251 L HA -0.134 4.206 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 1.760 56.511 54.840 -0.148 0.000 0.799 251 L CB -1.588 40.401 42.059 -0.117 0.000 0.925 251 L HN 0.538 nan 8.230 nan 0.000 0.446 252 Q N 0.794 120.525 119.800 -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 1.776 57.544 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 0.721 nan 8.270 nan 0.000 0.433 253 E N 1.047 121.206 120.200 -0.068 0.000 2.051 253 E HA -0.023 4.327 4.350 -0.000 0.000 0.189 253 E C 0.109 176.685 176.600 -0.041 0.000 0.979 253 E CA 0.989 57.361 56.400 -0.047 0.000 0.803 253 E CB -0.187 29.485 29.700 -0.047 0.000 0.761 253 E HN 0.049 nan 8.360 nan 0.000 0.451 254 T N 1.136 115.661 114.554 -0.048 0.000 2.761 254 T HA 0.373 4.723 4.350 -0.000 0.000 0.296 254 T C 0.644 175.325 174.700 -0.031 0.000 0.934 254 T CA 0.134 62.211 62.100 -0.038 0.000 1.091 254 T CB 1.522 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 5.829 128.631 122.820 -0.029 0.000 2.168 255 A HA 0.154 4.474 4.320 -0.000 0.000 0.215 255 A C -1.205 176.374 177.584 -0.008 0.000 1.152 255 A CA -0.302 51.723 52.037 -0.021 0.000 0.716 255 A CB -1.109 17.867 19.000 -0.039 0.000 0.794 255 A HN 0.618 nan 8.150 nan 0.000 0.465 256 P HA -0.107 nan 4.420 nan 0.000 0.255 256 P C -0.190 177.233 177.300 0.206 0.000 1.141 256 P CA 0.926 64.030 63.100 0.006 0.000 0.767 256 P CB -0.578 31.253 31.700 0.220 0.000 0.726 257 F N 1.894 121.832 119.950 -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 1.407 59.411 58.000 0.007 0.000 1.162 257 F CB -2.522 36.495 39.000 0.028 0.000 1.382 257 F HN 0.670 nan 8.300 nan 0.000 0.406 258 G N -1.724 107.130 108.800 0.091 0.000 2.157 258 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.248 258 G HA3 -0.328 3.632 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 44.840 45.100 0.071 0.000 0.650 258 G HN 0.685 nan 8.290 nan 0.000 0.529 259 c N 0.708 119.380 118.600 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 0.412 56.801 56.329 0.100 0.000 1.903 259 c CB 0.640 43.205 42.510 0.092 0.000 2.704 259 c HN 0.643 nan 8.230 nan 0.000 0.629 260 K N 2.065 122.503 120.400 0.063 0.000 2.208 260 K HA 0.730 5.050 4.320 -0.000 0.000 0.247 260 K C -1.107 175.535 176.600 0.070 0.000 0.953 260 K CA -0.578 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 2.259 122.869 120.570 0.066 0.000 2.498 261 I HA 0.454 4.624 4.170 -0.000 0.000 0.290 261 I C -0.778 175.394 176.117 0.093 0.000 1.032 261 I CA -0.729 60.636 61.300 0.109 0.000 1.073 261 I CB 1.270 39.328 38.000 0.096 0.000 1.251 261 I HN 0.754 nan 8.210 nan 0.000 0.426 262 A N 5.385 128.269 122.820 0.106 0.000 2.356 262 A HA 0.626 4.946 4.320 -0.000 0.000 0.310 262 A C 0.477 178.100 177.584 0.065 0.000 1.075 262 A CA -0.427 51.653 52.037 0.071 0.000 0.746 262 A CB 1.671 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 2.628 122.575 119.914 0.055 0.000 2.591 263 V HA -0.158 3.962 4.120 -0.000 0.000 0.249 263 V C 2.194 178.299 176.094 0.019 0.000 1.053 263 V CA 2.264 64.590 62.300 0.044 0.000 1.068 263 V CB -1.038 30.819 31.823 0.056 0.000 0.689 263 V HN 1.018 nan 8.190 nan 0.000 0.462 264 N N 0.490 119.201 118.700 0.018 0.000 2.028 264 N HA -0.121 4.619 4.740 -0.000 0.000 0.194 264 N C -0.729 174.779 175.510 -0.003 0.000 1.050 264 N CA 1.534 54.589 53.050 0.008 0.000 0.848 264 N CB -0.397 38.096 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 -0.523 176.749 177.300 -0.047 0.000 1.206 265 P CA 0.152 63.242 63.100 -0.017 0.000 0.781 265 P CB 0.237 31.934 31.700 -0.005 0.000 0.994 266 L N -0.312 120.884 121.223 -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 0.110 54.887 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 2.874 123.360 120.500 -0.024 0.000 2.846 267 R HA 0.961 5.301 4.340 -0.000 0.000 0.263 267 R C -1.112 175.358 176.300 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 31.895 30.300 0.053 0.000 1.231 267 R HN 0.347 nan 8.270 nan 0.000 0.465 268 A N 1.154 124.161 122.820 0.312 0.000 2.319 268 A HA 0.578 4.898 4.320 -0.000 0.000 0.310 268 A C -0.697 176.975 177.584 0.146 0.000 1.152 268 A CA -0.758 51.422 52.037 0.237 0.000 0.783 268 A CB 1.559 20.676 19.000 0.195 0.000 1.184 268 A HN 0.372 nan 8.150 nan 0.000 0.474 269 V N 2.310 122.289 119.914 0.108 0.000 2.617 269 V HA 0.308 4.428 4.120 -0.000 0.000 0.298 269 V C 0.159 176.300 176.094 0.079 0.000 1.048 269 V CA -0.205 62.144 62.300 0.081 0.000 0.964 269 V CB 1.192 33.052 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 -1.204 39.630 40.800 0.057 0.000 1.060 270 D HN 0.621 nan 8.370 nan 0.000 0.427 271 c N 0.389 119.058 118.600 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 56.149 56.329 0.154 0.000 2.136 271 c CB 0.778 43.382 42.510 0.157 0.000 2.719 271 c HN 0.290 nan 8.230 nan 0.000 0.644 272 S N 1.914 117.745 115.700 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 1.690 121.989 120.300 -0.002 0.000 2.441 273 Y HA 0.553 5.103 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 58.367 58.100 -0.104 0.000 1.032 273 Y CB 1.034 39.353 38.460 -0.235 0.000 1.266 273 Y HN 0.849 nan 8.280 nan 0.000 0.441 274 G N 3.947 112.315 108.800 -0.720 0.000 2.796 274 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.226 274 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.226 274 G C -1.446 173.330 174.900 -0.208 0.000 1.381 274 G CA -0.443 44.343 45.100 -0.524 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 0.630 5.370 4.740 -0.000 0.000 0.303 275 N C 0.137 175.610 175.510 -0.062 0.000 1.140 275 N CA -0.567 52.433 53.050 -0.083 0.000 0.788 275 N CB 1.608 40.053 38.487 -0.069 0.000 1.361 275 N HN 0.924 nan 8.380 nan 0.000 0.489 276 I N -1.076 119.459 120.570 -0.059 0.000 2.330 276 I HA 0.491 4.661 4.170 -0.000 0.000 0.286 276 I C -2.635 173.445 176.117 -0.062 0.000 1.025 276 I CA -2.548 58.724 61.300 -0.047 0.000 1.197 276 I CB 0.634 38.611 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 0.173 177.452 177.300 -0.036 0.000 1.263 277 P CA 0.018 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 2.937 123.476 120.570 -0.052 0.000 2.662 278 I HA 0.244 4.414 4.170 -0.000 0.000 0.291 278 I C -0.118 175.995 176.117 -0.008 0.000 1.046 278 I CA 0.356 61.633 61.300 -0.038 0.000 1.361 278 I CB 0.671 38.632 38.000 -0.066 0.000 1.429 278 I HN 0.182 nan 8.210 nan 0.000 0.558 279 S N 7.242 122.943 115.700 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 2.093 65.297 63.200 0.007 0.000 1.083 279 S HN 0.597 nan 8.310 nan 0.000 0.476 280 I N 1.414 122.002 120.570 0.030 0.000 3.145 280 I HA 0.590 4.760 4.170 -0.000 0.000 0.313 280 I C -1.683 174.441 176.117 0.012 0.000 1.122 280 I CA -0.587 60.712 61.300 -0.001 0.000 0.987 280 I CB 2.167 40.142 38.000 -0.042 0.000 1.236 280 I HN 0.547 nan 8.210 nan 0.000 0.453 281 D N 5.359 125.746 120.400 -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 41.595 40.800 -0.003 0.000 1.199 281 D HN 0.463 nan 8.370 nan 0.000 0.537 282 I N 0.263 120.767 120.570 -0.110 0.000 2.440 282 I HA 0.661 4.831 4.170 -0.000 0.000 0.294 282 I C -2.466 173.503 176.117 -0.247 0.000 0.995 282 I CA -2.047 59.091 61.300 -0.269 0.000 1.306 282 I CB 1.736 39.417 38.000 -0.531 0.000 1.407 282 I HN -0.034 nan 8.210 nan 0.000 0.501 283 P HA 0.221 nan 4.420 nan 0.000 0.279 283 P C -0.362 176.810 177.300 -0.214 0.000 1.252 283 P CA -0.374 62.625 63.100 -0.169 0.000 0.811 283 P CB 0.666 32.306 31.700 -0.100 0.000 1.035 284 N N 0.663 119.313 118.700 -0.083 0.000 2.289 284 N HA -0.131 4.609 4.740 -0.000 0.000 0.184 284 N C 1.715 177.246 175.510 0.035 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 0.465 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 2.378 179.944 177.584 -0.031 0.000 1.175 285 A CA 1.753 53.789 52.037 -0.002 0.000 0.628 285 A CB -0.691 18.302 19.000 -0.011 0.000 0.814 285 A HN 0.302 nan 8.150 nan 0.000 0.444 286 A N -1.043 121.684 122.820 -0.155 0.000 1.933 286 A HA -0.012 4.308 4.320 -0.000 0.000 0.218 286 A C 1.703 179.168 177.584 -0.198 0.000 1.175 286 A CA 1.350 53.283 52.037 -0.174 0.000 0.628 286 A CB -0.767 17.991 19.000 -0.403 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 -0.077 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 57.185 58.000 -0.082 0.000 1.462 287 F CB -1.083 37.686 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 61.641 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 0.372 nan 8.210 nan 0.000 0.536 289 R N 2.675 123.250 120.500 0.124 0.000 3.076 289 R HA -0.146 4.194 4.340 -0.000 0.000 0.261 289 R C -0.068 176.321 176.300 0.148 0.000 0.930 289 R CA 0.799 56.964 56.100 0.109 0.000 0.649 289 R CB -2.283 28.069 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