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_C 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 1.109 121.506 120.200 0.329 0.000 2.256 2 E HA 0.222 4.572 4.350 -0.000 0.000 0.243 2 E C -1.263 175.435 176.600 0.162 0.000 0.925 2 E CA -0.209 56.294 56.400 0.172 0.000 0.748 2 E CB 0.101 29.860 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 -1.113 174.233 175.328 0.031 0.000 1.151 3 H CA -0.168 55.922 56.048 0.071 0.000 1.339 3 H CB 1.543 31.348 29.762 0.072 0.000 1.483 3 H HN 0.540 nan 8.280 nan 0.000 0.558 4 A N 2.965 125.612 122.820 -0.288 0.000 2.449 4 A HA 0.602 4.922 4.320 -0.000 0.000 0.302 4 A C -0.838 176.702 177.584 -0.075 0.000 1.048 4 A CA -0.454 51.521 52.037 -0.104 0.000 0.708 4 A CB 1.844 20.779 19.000 -0.108 0.000 1.274 4 A HN 0.720 nan 8.150 nan 0.000 0.410 5 T N 0.196 114.768 114.554 0.031 0.000 2.731 5 T HA 0.793 5.143 4.350 -0.000 0.000 0.300 5 T C -0.787 173.909 174.700 -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 0.861 115.399 114.554 -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 0.479 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 0.499 4.619 4.120 -0.000 0.000 0.309 7 V C -2.576 173.458 176.094 -0.100 0.000 1.114 7 V CA -2.296 59.836 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 -0.129 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 1.687 120.381 118.700 -0.010 0.000 2.605 9 N HA 0.230 4.970 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 -0.110 52.949 53.050 0.015 0.000 1.008 9 N CB -0.046 38.457 38.487 0.026 0.000 1.354 9 N HN 0.054 nan 8.380 nan 0.000 0.509 10 V N 4.060 124.001 119.914 0.045 0.000 2.668 10 V HA 0.379 4.499 4.120 -0.000 0.000 0.304 10 V C -2.311 173.814 176.094 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 0.094 177.419 177.300 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 -0.971 118.851 119.800 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 1.185 121.789 120.570 0.057 0.000 2.354 13 I HA 0.303 4.473 4.170 -0.000 0.000 0.286 13 I C -2.253 173.918 176.117 0.090 0.000 1.007 13 I CA -2.285 59.055 61.300 0.066 0.000 1.167 13 I CB 1.568 39.612 38.000 0.073 0.000 1.320 13 I HN -0.246 nan 8.210 nan 0.000 0.458 14 P HA 0.047 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 31.899 31.700 0.046 0.000 0.828 15 Y N 3.154 123.469 120.300 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 4.038 124.079 120.400 -0.599 0.000 2.427 16 K HA 0.834 5.154 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 -0.263 0.000 0.793 16 K CB 2.096 34.487 32.500 -0.182 0.000 1.211 16 K HN 0.649 nan 8.250 nan 0.000 0.426 17 A N 2.884 125.708 122.820 0.005 0.000 2.371 17 A HA 0.605 4.925 4.320 -0.000 0.000 0.311 17 A C -1.547 176.047 177.584 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 20.253 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 -0.713 176.183 176.870 0.042 0.000 1.015 18 L CA -0.469 54.386 54.840 0.026 0.000 0.831 18 L CB 0.958 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 3.534 123.454 119.914 0.010 0.000 2.347 19 V HA 0.691 4.811 4.120 -0.000 0.000 0.280 19 V C -0.417 175.760 176.094 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 -0.078 0.000 0.990 19 V HN 0.877 nan 8.190 nan 0.000 0.444 20 E N 3.987 124.269 120.200 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 -1.103 55.368 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 2.481 123.030 120.500 0.081 0.000 2.680 21 R HA 0.667 5.007 4.340 -0.000 0.000 0.269 21 R C -0.831 175.537 176.300 0.114 0.000 1.026 21 R CA 0.554 56.666 56.100 0.020 0.000 0.889 21 R CB 1.554 31.770 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 1.270 178.874 177.584 0.034 0.000 1.956 22 A CA 1.260 53.348 52.037 0.086 0.000 0.733 22 A CB -1.850 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 -2.244 106.465 108.800 -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 -0.328 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 0.716 121.003 120.300 -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 39.044 38.460 -0.053 0.000 1.234 24 Y HN 0.150 nan 8.280 nan 0.000 0.522 25 A N 5.310 128.244 122.820 0.190 0.000 2.498 25 A HA 0.278 4.598 4.320 -0.000 0.000 0.239 25 A C -2.233 175.461 177.584 0.182 0.000 1.068 25 A CA -1.221 50.901 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 -0.764 176.627 177.300 0.152 0.000 1.223 26 P CA -0.095 63.091 63.100 0.143 0.000 0.785 26 P CB 0.445 32.203 31.700 0.097 0.000 0.923 27 L N 2.293 123.609 121.223 0.156 0.000 2.381 27 L HA 0.591 4.931 4.340 -0.000 0.000 0.268 27 L C -0.973 175.944 176.870 0.077 0.000 0.997 27 L CA -0.579 54.341 54.840 0.133 0.000 0.818 27 L CB 1.828 43.984 42.059 0.162 0.000 1.310 27 L HN 0.160 nan 8.230 nan 0.000 0.416 28 N N 3.850 122.593 118.700 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 1.177 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 3.081 124.328 121.223 0.040 0.000 2.280 29 L HA 0.503 4.843 4.340 -0.000 0.000 0.287 29 L C -0.480 176.457 176.870 0.112 0.000 1.023 29 L CA -0.176 54.703 54.840 0.066 0.000 0.819 29 L CB 0.768 42.800 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 2.590 32.351 29.700 0.101 0.000 1.131 30 E HN 0.572 nan 8.360 nan 0.000 0.411 31 I N 2.148 122.830 120.570 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 -0.179 61.191 61.300 0.116 0.000 1.045 31 I CB 1.904 39.940 38.000 0.060 0.000 1.238 31 I HN 0.398 nan 8.210 nan 0.000 0.424 32 T N 6.550 121.161 114.554 0.094 0.000 2.848 32 T HA 0.362 4.712 4.350 -0.000 0.000 0.285 32 T C -0.520 174.214 174.700 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 3.043 122.981 119.914 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 -0.387 61.932 62.300 0.031 0.000 1.045 33 V CB 0.402 32.239 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 0.102 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 -0.646 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 -1.481 114.225 115.700 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 -0.723 173.904 174.600 0.046 0.000 1.174 36 S CA -0.808 57.418 58.200 0.043 0.000 1.004 36 S CB 0.321 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 0.837 121.071 120.200 0.057 0.000 2.670 37 E HA 0.149 4.499 4.350 -0.000 0.000 0.349 37 E C -1.852 174.798 176.600 0.083 0.000 0.918 37 E CA -0.265 56.175 56.400 0.065 0.000 0.774 37 E CB 1.405 31.131 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 32.602 31.823 0.157 0.000 0.995 38 V HN 0.586 nan 8.190 nan 0.000 0.467 39 L N 9.725 130.984 121.223 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 -0.991 176.261 177.300 -0.079 0.000 1.239 40 P CA -0.174 62.865 63.100 -0.102 0.000 0.789 40 P CB 1.408 32.992 31.700 -0.192 0.000 0.933 41 S N 1.835 117.531 115.700 -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 -0.187 58.016 58.200 0.005 0.000 1.050 41 S CB -0.680 62.511 63.200 -0.014 0.000 0.939 41 S HN 0.525 nan 8.310 nan 0.000 0.490 42 T N 2.424 116.993 114.554 0.024 0.000 2.932 42 T HA 0.580 4.930 4.350 -0.000 0.000 0.289 42 T C -0.798 173.937 174.700 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 1.044 119.789 118.700 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 1.427 121.208 119.800 -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 56.153 55.803 -0.078 0.000 0.916 44 Q CB 1.061 29.762 28.738 -0.063 0.000 1.159 44 Q HN 0.586 nan 8.270 nan 0.000 0.384 45 E N 3.286 123.377 120.200 -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 -3.428 116.796 120.300 -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 39.211 38.460 0.117 0.000 1.500 46 Y HN -0.273 nan 8.280 nan 0.000 0.442 47 I N 0.984 121.772 120.570 0.364 0.000 2.828 47 I HA 0.671 4.841 4.170 -0.000 0.000 0.302 47 I C -0.619 175.582 176.117 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 3.396 117.950 114.554 -0.001 0.000 2.900 48 T HA 0.789 5.139 4.350 -0.000 0.000 0.303 48 T C -1.032 173.443 174.700 -0.374 0.000 1.142 48 T CA -0.043 61.935 62.100 -0.203 0.000 1.007 48 T CB 1.228 69.836 68.868 -0.434 0.000 1.156 48 T HN 0.783 nan 8.240 nan 0.000 0.490 49 c N 1.557 119.862 118.600 -0.492 0.000 3.276 49 c HA 0.624 5.194 4.570 -0.000 0.000 0.370 49 c C -0.736 173.126 174.090 -0.380 0.000 1.624 49 c CA -1.092 54.710 56.329 -0.878 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 -0.803 175.821 176.600 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 33.040 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 0.193 114.788 114.554 0.070 0.000 2.848 52 T HA 0.483 4.833 4.350 -0.000 0.000 0.285 52 T C -0.929 173.808 174.700 0.063 0.000 0.995 52 T CA -0.359 61.722 62.100 -0.032 0.000 0.970 52 T CB 0.798 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 3.685 118.242 114.554 0.006 0.000 2.856 53 T HA 0.513 4.863 4.350 -0.000 0.000 0.292 53 T C -0.482 174.104 174.700 -0.190 0.000 0.980 53 T CA -0.427 61.642 62.100 -0.052 0.000 1.091 53 T CB 1.284 70.102 68.868 -0.083 0.000 0.936 53 T HN 0.489 nan 8.240 nan 0.000 0.503 54 V N 4.796 124.485 119.914 -0.375 0.000 2.409 54 V HA 0.610 4.730 4.120 -0.000 0.000 0.291 54 V C -1.004 174.802 176.094 -0.479 0.000 1.020 54 V CA -0.473 61.548 62.300 -0.466 0.000 0.848 54 V CB 1.473 32.870 31.823 -0.711 0.000 0.990 54 V HN 0.716 nan 8.190 nan 0.000 0.430 55 V N 8.819 128.572 119.914 -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 33.289 31.823 -0.114 0.000 0.998 55 V HN 0.809 nan 8.190 nan 0.000 0.424 56 P HA 0.315 nan 4.420 nan 0.000 0.275 56 P C -0.080 177.232 177.300 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 32.189 31.700 0.062 0.000 1.089 57 S N 0.940 116.657 115.700 0.028 0.000 2.565 57 S HA 0.309 4.779 4.470 -0.000 0.000 0.276 57 S C -2.111 172.509 174.600 0.032 0.000 1.326 57 S CA -0.639 57.577 58.200 0.027 0.000 1.045 57 S CB -0.376 62.837 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 -0.801 176.519 177.300 0.033 0.000 1.223 58 P CA -0.376 62.741 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 3.588 124.016 120.400 0.046 0.000 2.404 59 K HA 0.323 4.643 4.320 -0.000 0.000 0.257 59 K C -0.044 176.587 176.600 0.052 0.000 1.026 59 K CA -0.580 55.733 56.287 0.044 0.000 0.951 59 K CB 0.568 33.098 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 -0.533 60.795 61.300 0.048 0.000 1.260 60 I CB 1.092 39.096 38.000 0.007 0.000 1.389 60 I HN 0.432 nan 8.210 nan 0.000 0.484 61 K N 5.876 126.305 120.400 0.049 0.000 2.652 61 K HA 0.444 4.764 4.320 -0.000 0.000 0.249 61 K C -1.604 175.020 176.600 0.039 0.000 0.986 61 K CA -0.392 55.917 56.287 0.037 0.000 0.867 61 K CB 1.401 33.922 32.500 0.035 0.000 1.201 61 K HN 0.863 nan 8.250 nan 0.000 0.450 62 c N 2.976 121.596 118.600 0.034 0.000 2.632 62 c HA 0.140 4.710 4.570 -0.000 0.000 0.415 62 c C 0.752 174.870 174.090 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 41.509 42.510 0.054 0.000 2.596 62 c HN 1.042 nan 8.230 nan 0.000 0.590 63 c N 2.987 121.612 118.600 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 0.617 56.976 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 -0.748 108.069 108.800 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 -0.296 174.316 174.600 0.020 0.000 1.109 65 S CA -0.563 57.646 58.200 0.015 0.000 1.099 65 S CB 0.533 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 3.501 124.740 121.223 0.026 0.000 2.416 66 L HA 0.703 5.043 4.340 -0.000 0.000 0.263 66 L C 0.188 177.073 176.870 0.025 0.000 1.065 66 L CA -0.110 54.749 54.840 0.032 0.000 0.798 66 L CB 1.043 43.131 42.059 0.048 0.000 1.267 66 L HN 0.776 nan 8.230 nan 0.000 0.467 67 E N -0.280 119.938 120.200 0.030 0.000 2.531 67 E HA 0.276 4.626 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 55.860 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 2.375 121.005 118.600 0.050 0.000 2.539 68 c HA 0.576 5.146 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 0.646 43.226 42.510 0.116 0.000 2.584 68 c HN 0.829 nan 8.230 nan 0.000 0.589 69 Q N 1.906 121.763 119.800 0.095 0.000 2.215 69 Q HA 0.585 4.925 4.340 -0.000 0.000 0.256 69 Q C -2.406 173.660 176.000 0.109 0.000 0.972 69 Q CA -1.239 54.606 55.803 0.070 0.000 0.889 69 Q CB 1.208 29.965 28.738 0.030 0.000 1.281 69 Q HN 0.633 nan 8.270 nan 0.000 0.456 70 P HA 0.226 nan 4.420 nan 0.000 0.272 70 P C -1.740 175.520 177.300 -0.068 0.000 1.223 70 P CA -0.075 63.078 63.100 0.089 0.000 0.784 70 P CB 0.987 32.719 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 0.923 178.289 177.584 -0.363 0.000 1.059 71 A CA -0.089 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 0.588 123.206 122.820 -0.337 0.000 2.019 72 A HA 0.050 4.370 4.320 -0.000 0.000 0.219 72 A C 0.929 178.343 177.584 -0.284 0.000 1.164 72 A CA 1.293 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 -0.665 118.197 119.070 -0.347 0.000 2.983 73 H HA 0.320 4.876 4.556 -0.000 0.000 0.361 73 H C 0.798 176.082 175.328 -0.074 0.000 1.145 73 H CA 0.551 56.408 56.048 -0.318 0.000 1.404 73 H CB 0.403 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 1.984 124.885 122.820 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 0.016 52.113 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 0.200 120.644 120.400 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 1.065 55.089 54.000 0.040 0.000 0.805 75 D CB -1.849 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 59.105 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 6.007 120.179 114.554 -0.636 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 -0.056 61.731 62.100 -0.522 0.000 1.003 77 T CB 0.150 68.883 68.868 -0.224 0.000 1.084 77 T HN 1.023 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 -1.595 172.437 174.090 -0.097 0.000 1.218 78 c CA -1.081 55.110 56.329 -0.230 0.000 1.234 78 c CB 0.589 42.990 42.510 -0.182 0.000 1.551 78 c HN 1.177 nan 8.230 nan 0.000 0.501 79 K N 1.925 122.323 120.400 -0.003 0.000 2.570 79 K HA 0.628 4.948 4.320 -0.000 0.000 0.256 79 K C -1.658 174.917 176.600 -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 34.520 32.500 -0.258 0.000 1.318 79 K HN 0.819 nan 8.250 nan 0.000 0.433 80 V N 5.032 124.873 119.914 -0.122 0.000 2.432 80 V HA 0.442 4.562 4.120 -0.000 0.000 0.275 80 V C -0.385 175.612 176.094 -0.162 0.000 1.043 80 V CA -0.298 61.993 62.300 -0.015 0.000 0.925 80 V CB 0.344 32.159 31.823 -0.013 0.000 0.985 80 V HN 0.533 nan 8.190 nan 0.000 0.466 81 F N 2.123 122.046 119.950 -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 1.873 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 0.095 174.973 174.900 -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 -1.303 107.447 108.800 -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 1.242 176.031 174.900 -0.185 0.000 1.024 83 G CA 1.224 46.248 45.100 -0.127 0.000 0.784 83 G HN 1.901 nan 8.290 nan 0.000 0.507 84 V N -3.656 116.119 119.914 -0.231 0.000 2.229 84 V HA 0.192 4.312 4.120 -0.000 0.000 0.243 84 V C 1.197 176.817 176.094 -0.791 0.000 1.042 84 V CA 1.429 63.422 62.300 -0.512 0.000 1.000 84 V CB -0.582 30.933 31.823 -0.514 0.000 0.637 84 V HN 0.514 nan 8.190 nan 0.000 0.446 85 Y N 1.577 121.797 120.300 -0.133 0.000 2.426 85 Y HA 0.528 5.078 4.550 -0.000 0.000 0.325 85 Y C -1.573 174.146 175.900 -0.301 0.000 0.989 85 Y CA -2.510 55.495 58.100 -0.160 0.000 1.284 85 Y CB 1.259 39.646 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 -0.114 176.436 177.300 -1.249 0.000 1.169 86 P CA 1.909 64.605 63.100 -0.674 0.000 0.908 86 P CB 0.489 31.956 31.700 -0.389 0.000 0.791 87 F N -4.314 115.217 119.950 -0.698 0.000 3.084 87 F HA 0.345 4.872 4.527 -0.000 0.000 0.336 87 F C 2.051 177.486 175.800 -0.609 0.000 1.230 87 F CA -0.915 56.546 58.000 -0.898 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 -0.205 0.000 2.117 88 M HA -0.138 4.342 4.480 -0.000 0.000 0.262 88 M C 1.649 177.985 176.300 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 0.113 0.000 1.361 88 M HN 0.694 nan 8.290 nan 0.000 0.408 89 W N -0.515 120.873 121.300 0.148 0.000 2.611 89 W HA 0.272 4.932 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 0.485 57.897 57.345 0.111 0.000 1.295 89 W CB -1.816 27.700 29.460 0.092 0.000 1.129 89 W HN 0.169 nan 8.180 nan 0.000 0.630 90 G N 0.977 109.712 108.800 -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 0.158 0.000 1.121 90 G CA 1.320 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 0.959 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 -0.037 122.591 122.820 -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 2.005 53.855 52.037 -0.312 0.000 0.701 92 A CB -0.305 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 -1.786 117.975 119.800 -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 0.368 56.165 55.803 -0.010 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 -0.635 117.952 118.600 -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 0.436 42.931 42.510 -0.025 0.000 2.369 94 c HN 0.597 nan 8.230 nan 0.000 0.553 95 F N 2.297 122.225 119.950 -0.037 0.000 2.074 95 F HA 0.073 4.600 4.527 -0.000 0.000 0.290 95 F C 1.660 177.436 175.800 -0.040 0.000 1.118 95 F CA 0.644 58.640 58.000 -0.006 0.000 1.199 95 F CB -0.690 38.316 39.000 0.010 0.000 1.012 95 F HN 0.684 nan 8.300 nan 0.000 0.472 96 c N 2.001 120.414 118.600 -0.312 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 -0.672 55.372 56.329 -0.476 0.000 2.136 96 c CB 0.423 42.883 42.510 -0.083 0.000 2.719 96 c HN 0.632 nan 8.230 nan 0.000 0.644 97 D N 0.664 120.689 120.400 -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 55.844 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 0.875 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 1.128 175.650 174.600 -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 2.547 122.680 120.200 -0.111 0.000 2.401 99 E HA 0.078 4.428 4.350 -0.000 0.000 0.199 99 E C -0.129 176.451 176.600 -0.034 0.000 1.023 99 E CA 0.402 56.771 56.400 -0.051 0.000 0.859 99 E CB -0.477 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 0.373 119.043 118.700 -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 0.057 53.102 53.050 -0.009 0.000 0.947 100 N CB 0.950 39.438 38.487 0.002 0.000 1.098 100 N HN -0.019 nan 8.380 nan 0.000 0.450 101 S N 0.533 116.259 115.700 0.043 0.000 2.568 101 S HA 0.431 4.901 4.470 -0.000 0.000 0.293 101 S C -1.084 173.576 174.600 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 1.631 121.516 119.800 0.141 0.000 2.323 102 Q HA 0.516 4.856 4.340 -0.000 0.000 0.271 102 Q C -1.615 174.497 176.000 0.186 0.000 1.048 102 Q CA -0.606 55.283 55.803 0.144 0.000 0.792 102 Q CB 1.982 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 2.773 122.452 119.600 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 55.411 55.300 0.139 0.000 1.060 103 M CB 1.222 33.881 32.600 0.098 0.000 1.615 103 M HN 0.577 nan 8.290 nan 0.000 0.460 104 S N 4.003 119.807 115.700 0.173 0.000 2.568 104 S HA 0.729 5.199 4.470 -0.000 0.000 0.302 104 S C -1.357 173.290 174.600 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 0.103 0.000 1.069 104 S HN 0.776 nan 8.310 nan 0.000 0.500 105 E N -0.177 120.044 120.200 0.035 0.000 2.396 105 E HA 0.753 5.103 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 -1.340 55.046 56.400 -0.022 0.000 0.831 105 E CB 1.269 31.017 29.700 0.079 0.000 1.272 105 E HN 0.743 nan 8.360 nan 0.000 0.443 106 A N 0.442 123.234 122.820 -0.046 0.000 2.567 106 A HA 0.713 5.033 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 -0.548 51.440 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 -2.625 117.626 120.300 -0.082 0.000 2.764 107 Y HA 0.794 5.344 4.550 -0.000 0.000 0.331 107 Y C -1.123 174.766 175.900 -0.018 0.000 1.280 107 Y CA -1.533 56.559 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 -0.660 175.543 176.094 0.181 0.000 1.038 108 V CA -0.686 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 -1.113 175.564 176.600 0.128 0.000 0.901 109 E CA -0.858 55.632 56.400 0.149 0.000 0.782 109 E CB 1.931 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 2.764 124.036 121.223 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 -0.114 54.758 54.840 0.053 0.000 0.855 110 L CB 0.545 42.602 42.059 -0.004 0.000 1.114 110 L HN 0.633 nan 8.230 nan 0.000 0.485 111 S N 2.025 117.736 115.700 0.018 0.000 2.580 111 S HA 0.170 4.640 4.470 -0.000 0.000 0.266 111 S C 1.083 175.669 174.600 -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 0.941 123.748 122.820 -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 53.492 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 -0.869 119.519 120.400 -0.019 0.000 2.350 113 D HA -0.091 4.549 4.640 -0.000 0.000 0.216 113 D C 1.676 177.964 176.300 -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 40.114 40.800 0.010 0.000 0.909 113 D HN 0.450 nan 8.370 nan 0.000 0.520 114 c N 0.847 119.416 118.600 -0.053 0.000 2.413 114 c HA -0.137 4.433 4.570 -0.000 0.000 0.276 114 c C 2.850 176.884 174.090 -0.093 0.000 1.236 114 c CA 1.431 57.705 56.329 -0.093 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 -0.183 122.578 122.820 -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 54.362 52.037 -0.118 0.000 0.631 115 A CB -0.854 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 0.680 175.348 174.600 0.113 0.000 1.033 116 S CA 1.190 59.424 58.200 0.056 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 0.996 121.461 120.400 0.108 0.000 2.498 117 D HA 0.462 5.102 4.640 -0.000 0.000 0.247 117 D C -0.410 175.951 176.300 0.101 0.000 1.070 117 D CA -0.549 53.503 54.000 0.085 0.000 0.842 117 D CB 1.368 42.226 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 -1.818 173.461 175.328 -0.082 0.000 1.488 118 H CA -1.106 54.825 56.048 -0.194 0.000 1.173 118 H CB 0.830 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 0.661 123.507 122.820 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 -0.720 51.361 52.037 0.074 0.000 0.731 119 A CB 2.024 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 0.752 5.092 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 30.803 28.738 -0.041 0.000 1.286 120 Q HN 1.005 nan 8.270 nan 0.000 0.448 121 A N 4.389 126.904 122.820 -0.507 0.000 2.260 121 A HA 0.640 4.960 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 -0.620 50.858 52.037 -0.931 0.000 0.874 121 A CB 0.372 17.834 19.000 -2.562 0.000 1.153 121 A HN 0.882 nan 8.150 nan 0.000 0.527 122 I N 1.328 121.813 120.570 -0.141 0.000 3.206 122 I HA 0.531 4.701 4.170 -0.000 0.000 0.313 122 I C -0.819 175.375 176.117 0.129 0.000 1.103 122 I CA -0.943 60.341 61.300 -0.027 0.000 0.985 122 I CB 2.046 40.032 38.000 -0.023 0.000 1.240 122 I HN 0.394 nan 8.210 nan 0.000 0.464 123 K N 3.730 124.132 120.400 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 55.642 56.287 -0.189 0.000 0.901 123 K CB 1.764 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 4.193 123.899 119.914 -0.346 0.000 2.508 124 V HA 0.088 4.208 4.120 -0.000 0.000 0.281 124 V C 0.146 176.009 176.094 -0.385 0.000 1.041 124 V CA -0.045 62.101 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 0.883 119.869 119.070 -0.141 0.000 2.754 125 H HA 0.437 4.993 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 0.070 114.718 114.554 0.155 0.000 2.576 126 T HA 0.184 4.534 4.350 -0.000 0.000 0.251 126 T C 0.585 175.321 174.700 0.061 0.000 1.050 126 T CA -0.313 61.837 62.100 0.084 0.000 1.286 126 T CB -0.745 68.168 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 1.637 nan 8.150 nan 0.000 0.494 128 A N 0.527 123.386 122.820 0.064 0.000 2.423 128 A HA 0.738 5.058 4.320 -0.000 0.000 0.304 128 A C -0.468 177.184 177.584 0.112 0.000 1.104 128 A CA -0.530 51.560 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 1.674 121.353 119.600 0.132 0.000 2.364 129 M HA 0.420 4.900 4.480 -0.000 0.000 0.334 129 M C -0.060 176.304 176.300 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 0.861 nan 8.290 nan 0.000 0.441 130 K N 2.501 122.931 120.400 0.051 0.000 2.761 130 K HA 0.711 5.031 4.320 -0.000 0.000 0.286 130 K C -1.488 175.087 176.600 -0.041 0.000 1.019 130 K CA -0.684 55.577 56.287 -0.044 0.000 1.070 130 K CB 1.198 33.670 32.500 -0.045 0.000 1.387 130 K HN 0.570 nan 8.250 nan 0.000 0.509 131 V N -0.110 119.763 119.914 -0.069 0.000 2.776 131 V HA 0.170 4.290 4.120 -0.000 0.000 0.245 131 V C 0.062 176.142 176.094 -0.024 0.000 1.802 131 V CA -0.012 62.271 62.300 -0.029 0.000 0.847 131 V CB 1.131 32.944 31.823 -0.016 0.000 1.304 131 V HN 0.919 nan 8.190 nan 0.000 0.487 132 G N 5.055 113.858 108.800 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 0.069 0.000 1.152 132 G CA 0.454 45.573 45.100 0.031 0.000 0.789 132 G HN 0.945 nan 8.290 nan 0.000 0.531 133 L N 0.861 122.113 121.223 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 55.356 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 6.262 126.820 120.500 0.096 0.000 2.337 134 R HA 0.487 4.827 4.340 -0.000 0.000 0.319 134 R C -0.891 175.464 176.300 0.092 0.000 0.954 134 R CA -0.652 55.522 56.100 0.123 0.000 0.840 134 R CB 0.755 31.134 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 -0.797 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 6.118 126.118 119.914 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 0.148 176.027 175.900 -0.036 0.000 1.262 137 Y CA -0.043 58.038 58.100 -0.033 0.000 1.176 137 Y CB 0.826 39.249 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 -0.093 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 1.213 119.738 118.700 -0.291 0.000 2.576 139 N HA 0.554 5.294 4.740 -0.000 0.000 0.269 139 N C -0.842 174.518 175.510 -0.249 0.000 1.058 139 N CA 0.583 53.512 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 0.042 114.483 114.554 -0.189 0.000 4.200 140 T HA 0.083 4.433 4.350 -0.000 0.000 0.210 140 T C 0.470 175.136 174.700 -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 0.257 nan 8.240 nan 0.000 0.613 141 T N 1.657 116.192 114.554 -0.032 0.000 3.098 141 T HA 0.025 4.375 4.350 -0.000 0.000 0.266 141 T C 1.289 176.019 174.700 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 2.410 118.109 115.700 -0.001 0.000 2.560 142 S HA 0.325 4.795 4.470 -0.000 0.000 0.284 142 S C -0.066 174.524 174.600 -0.016 0.000 1.327 142 S CA -0.975 57.191 58.200 -0.057 0.000 1.055 142 S CB -0.179 62.921 63.200 -0.168 0.000 0.868 142 S HN 0.391 nan 8.310 nan 0.000 0.506 143 F N 0.520 120.469 119.950 -0.003 0.000 2.483 143 F HA 0.870 5.397 4.527 -0.000 0.000 0.329 143 F C -0.752 175.043 175.800 -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 2.621 123.899 121.223 0.092 0.000 2.543 144 L HA 0.276 4.616 4.340 -0.000 0.000 0.265 144 L C -1.369 175.538 176.870 0.061 0.000 0.945 144 L CA -0.868 53.964 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 0.645 nan 8.230 nan 0.000 0.405 145 D N 2.840 123.273 120.400 0.055 0.000 2.345 145 D HA 0.499 5.139 4.640 -0.000 0.000 0.247 145 D C -0.133 176.101 176.300 -0.111 0.000 1.108 145 D CA 0.268 54.257 54.000 -0.019 0.000 0.894 145 D CB 2.396 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 -0.548 119.258 119.914 -0.181 0.000 3.232 146 V HA 0.465 4.585 4.120 -0.000 0.000 0.303 146 V C -1.631 174.263 176.094 -0.334 0.000 1.311 146 V CA -1.025 61.141 62.300 -0.223 0.000 1.061 146 V CB 1.182 32.972 31.823 -0.055 0.000 1.085 146 V HN 0.337 nan 8.190 nan 0.000 0.447 147 Y N 0.501 120.813 120.300 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 40.233 38.460 0.014 0.000 1.201 147 Y HN 0.471 nan 8.280 nan 0.000 0.483 148 V N 5.415 125.423 119.914 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 -0.489 61.869 62.300 0.096 0.000 1.070 148 V CB -1.322 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 1.834 120.592 118.700 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 1.897 40.417 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 1.049 46.162 45.100 0.021 0.000 0.766 150 G HN 0.333 nan 8.290 nan 0.000 0.552 151 V N 0.663 120.587 119.914 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 1.247 63.554 62.300 0.012 0.000 1.018 151 V CB -0.938 30.883 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 0.098 4.448 4.350 -0.000 0.000 0.282 152 T C -2.039 172.700 174.700 0.065 0.000 0.983 152 T CA -0.281 61.860 62.100 0.068 0.000 1.193 152 T CB 0.432 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 -0.254 177.070 177.300 0.039 0.000 1.307 153 P CA -0.572 62.548 63.100 0.034 0.000 0.773 153 P CB 1.185 32.898 31.700 0.021 0.000 1.265 154 G N -1.091 107.722 108.800 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 -1.217 113.336 114.554 -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 1.158 nan 8.240 nan 0.000 0.452 156 S N 1.835 117.539 115.700 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 -0.790 57.422 58.200 0.020 0.000 0.947 156 S CB 0.946 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 2.860 123.288 120.400 0.046 0.000 3.071 157 K HA -0.186 4.134 4.320 -0.000 0.000 0.262 157 K C -0.621 176.031 176.600 0.085 0.000 0.977 157 K CA 1.155 57.479 56.287 0.062 0.000 0.721 157 K CB -1.557 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 -1.434 118.983 120.400 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 -0.805 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 -0.277 120.944 121.223 -0.003 0.000 2.362 159 L HA 0.364 4.704 4.340 -0.000 0.000 0.275 159 L C 0.717 177.564 176.870 -0.040 0.000 0.998 159 L CA -1.038 53.768 54.840 -0.056 0.000 0.820 159 L CB 1.764 43.744 42.059 -0.131 0.000 1.270 159 L HN -0.347 nan 8.230 nan 0.000 0.415 160 K N 2.349 122.726 120.400 -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 34.925 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 1.879 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 5.677 126.249 120.570 0.005 0.000 2.497 162 I HA 0.464 4.634 4.170 -0.000 0.000 0.284 162 I C 0.207 176.329 176.117 0.009 0.000 1.060 162 I CA -0.412 60.897 61.300 0.014 0.000 1.071 162 I CB 1.500 39.508 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 0.660 4.980 4.320 -0.000 0.000 0.320 163 A C 0.884 178.478 177.584 0.017 0.000 1.424 163 A CA -0.157 51.883 52.037 0.006 0.000 1.044 163 A CB -0.111 18.891 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 -0.927 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 0.217 177.534 177.300 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 2.148 122.745 120.570 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 0.408 61.734 61.300 0.043 0.000 1.427 166 I CB 0.184 38.236 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 -0.007 4.463 4.470 -0.000 0.000 0.241 167 S C 0.632 175.225 174.600 -0.011 0.000 1.000 167 S CA 0.590 58.765 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 -0.612 177.145 177.584 0.289 0.000 1.151 168 A CA -0.327 51.831 52.037 0.202 0.000 0.695 168 A CB 0.957 20.155 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 63.154 63.200 0.084 0.000 1.022 169 S HN 1.165 nan 8.310 nan 0.000 0.480 170 F N 2.875 122.722 119.950 -0.171 0.000 2.551 170 F HA 0.783 5.309 4.527 -0.000 0.000 0.316 170 F C -0.363 175.255 175.800 -0.302 0.000 1.089 170 F CA 0.007 57.768 58.000 -0.399 0.000 0.915 170 F CB 2.227 40.584 39.000 -1.071 0.000 1.186 170 F HN 0.661 nan 8.300 nan 0.000 0.456 171 T N 2.388 116.140 114.554 -1.337 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 -0.995 0.000 1.183 171 T CA -1.740 59.906 62.100 -0.756 0.000 1.020 171 T CB 1.945 70.653 68.868 -0.267 0.000 1.165 171 T HN 0.280 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 0.214 62.925 63.100 -0.649 0.000 0.774 172 P CB -0.197 31.111 31.700 -0.653 0.000 0.999 173 F N 1.002 120.843 119.950 -0.183 0.000 2.458 173 F HA 0.250 4.777 4.527 -0.000 0.000 0.336 173 F C 1.082 176.805 175.800 -0.128 0.000 1.114 173 F CA -1.334 56.599 58.000 -0.112 0.000 0.987 173 F CB 0.897 39.848 39.000 -0.082 0.000 1.130 173 F HN -0.178 nan 8.300 nan 0.000 0.458 174 D N 0.402 120.855 120.400 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 0.035 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 -0.742 118.295 119.070 -0.055 0.000 2.353 175 H HA 0.070 4.626 4.556 -0.000 0.000 0.300 175 H C 0.022 175.300 175.328 -0.084 0.000 1.090 175 H CA 1.386 57.380 56.048 -0.091 0.000 1.327 175 H CB 0.298 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 0.300 120.697 120.400 -0.006 0.000 2.221 176 K HA 0.506 4.826 4.320 -0.000 0.000 0.258 176 K C -1.379 175.272 176.600 0.085 0.000 0.944 176 K CA -0.784 55.476 56.287 -0.044 0.000 0.823 176 K CB 3.195 35.444 32.500 -0.419 0.000 1.113 176 K HN -0.072 nan 8.250 nan 0.000 0.431 177 V N 1.737 121.785 119.914 0.222 0.000 3.130 177 V HA 0.530 4.650 4.120 -0.000 0.000 0.310 177 V C -0.912 175.370 176.094 0.313 0.000 1.158 177 V CA -0.945 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 0.460 nan 8.190 nan 0.000 0.436 178 V N 2.405 122.495 119.914 0.293 0.000 2.925 178 V HA 0.608 4.728 4.120 -0.000 0.000 0.311 178 V C -0.978 175.260 176.094 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 34.005 31.823 0.023 0.000 1.022 178 V HN 0.687 nan 8.190 nan 0.000 0.427 179 I N 2.516 123.180 120.570 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 -0.505 60.919 61.300 0.208 0.000 1.078 179 I CB 1.843 39.907 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 -0.610 55.550 56.048 0.186 0.000 1.275 180 H CB -0.057 29.920 29.762 0.358 0.000 1.549 180 H HN 0.369 nan 8.280 nan 0.000 0.542 181 R N 1.776 122.264 120.500 -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 -1.558 28.672 30.300 -0.116 0.000 2.920 181 R HN 1.056 nan 8.270 nan 0.000 0.506 182 G N -0.049 108.806 108.800 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 45.101 45.100 0.098 0.000 0.622 182 G HN 0.437 nan 8.290 nan 0.000 0.507 183 L N 0.562 121.904 121.223 0.199 0.000 2.408 183 L HA 0.789 5.129 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 53.751 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 3.053 123.007 119.914 0.067 0.000 2.483 184 V HA 0.532 4.652 4.120 -0.000 0.000 0.295 184 V C -1.416 174.682 176.094 0.006 0.000 1.035 184 V CA -0.170 62.233 62.300 0.171 0.000 0.896 184 V CB 1.654 33.611 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 0.500 176.541 175.900 0.236 0.000 0.968 185 Y CA -1.048 57.178 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 2.823 121.700 118.700 0.295 0.000 2.492 186 N HA 0.113 4.853 4.740 -0.000 0.000 0.262 186 N C -1.065 174.654 175.510 0.348 0.000 1.202 186 N CA 0.526 53.725 53.050 0.249 0.000 0.926 186 N CB 0.638 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 -1.515 174.357 175.900 -0.045 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 2.792 122.842 120.400 -0.584 0.000 2.434 188 D HA 0.243 4.883 4.640 -0.000 0.000 0.275 188 D C -1.006 175.219 176.300 -0.125 0.000 1.172 188 D CA -0.312 53.448 54.000 -0.400 0.000 0.916 188 D CB -0.332 40.248 40.800 -0.368 0.000 1.041 188 D HN 0.308 nan 8.370 nan 0.000 0.501 189 F N 0.935 121.104 119.950 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 -2.367 55.924 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 -0.421 177.274 177.300 0.658 0.000 1.237 190 P CA -0.282 63.106 63.100 0.480 0.000 0.793 190 P CB 0.601 32.484 31.700 0.305 0.000 0.977 191 E N 0.189 120.641 120.200 0.420 0.000 2.376 191 E HA 0.048 4.398 4.350 -0.000 0.000 0.254 191 E C -0.444 176.347 176.600 0.317 0.000 1.213 191 E CA -0.253 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 -0.089 120.343 120.300 0.219 0.000 2.465 192 Y HA 0.235 4.785 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 0.198 38.723 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 -0.519 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 1.187 nan 8.290 nan 0.000 0.522 194 A N 0.930 123.690 122.820 -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 1.384 53.408 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 -0.271 119.254 119.600 -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 -0.469 31.981 32.600 -0.250 0.000 1.819 195 M HN 0.179 nan 8.290 nan 0.000 0.513 196 K N 3.202 123.595 120.400 -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 34.187 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 0.092 177.422 177.300 0.050 0.000 1.218 197 P CA 0.333 63.435 63.100 0.003 0.000 0.780 197 P CB 0.549 32.249 31.700 -0.000 0.000 0.901 198 G N 0.751 109.595 108.800 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 -0.334 177.388 177.584 0.230 0.000 1.101 199 A CA -0.481 51.678 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 1.505 121.560 119.950 0.175 0.000 2.612 200 F HA 0.380 4.907 4.527 -0.000 0.000 0.389 200 F C 1.427 177.294 175.800 0.112 0.000 1.055 200 F CA 2.154 60.226 58.000 0.121 0.000 1.232 200 F CB 0.400 39.406 39.000 0.009 0.000 1.044 200 F HN 1.749 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 0.770 175.500 174.900 -0.283 0.000 0.984 201 G CA 0.344 45.188 45.100 -0.426 0.000 0.660 201 G HN 0.842 nan 8.290 nan 0.000 0.525 202 D N 0.411 120.704 120.400 -0.179 0.000 2.182 202 D HA -0.070 4.570 4.640 -0.000 0.000 0.201 202 D C 1.454 177.601 176.300 -0.254 0.000 0.986 202 D CA 1.530 55.430 54.000 -0.166 0.000 0.847 202 D CB -0.258 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 -1.322 174.609 176.117 -0.311 0.000 1.040 203 I CA -1.040 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 4.469 124.065 119.800 -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 -0.953 54.651 55.803 -0.333 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 -0.325 51.840 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 0.022 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 64.076 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 1.175 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 0.550 175.105 174.600 -0.076 0.000 1.126 207 S CA -0.875 57.297 58.200 -0.047 0.000 0.881 207 S CB 1.263 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 1.904 123.048 121.223 -0.131 0.000 2.083 208 L HA 0.015 4.355 4.340 -0.000 0.000 0.209 208 L C 2.764 179.552 176.870 -0.137 0.000 1.083 208 L CA 2.154 56.861 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 1.061 175.731 174.700 -0.051 0.000 1.039 209 T CA 0.727 62.788 62.100 -0.065 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 0.736 175.321 174.600 -0.026 0.000 1.202 210 S CA -0.040 58.138 58.200 -0.036 0.000 1.018 210 S CB 0.257 63.435 63.200 -0.037 0.000 0.726 210 S HN 0.380 nan 8.310 nan 0.000 0.506 211 K N 1.646 122.029 120.400 -0.028 0.000 2.280 211 K HA -0.042 4.278 4.320 -0.000 0.000 0.202 211 K C 0.489 177.076 176.600 -0.021 0.000 1.047 211 K CA 1.309 57.581 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 0.112 120.505 120.400 -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 1.222 122.465 121.223 0.034 0.000 2.455 213 L HA 0.503 4.843 4.340 -0.000 0.000 0.264 213 L C -1.619 175.234 176.870 -0.027 0.000 0.968 213 L CA -0.913 53.942 54.840 0.024 0.000 0.827 213 L CB 1.834 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 2.594 123.089 120.570 -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 39.264 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 -0.195 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 0.194 115.764 115.700 -0.217 0.000 2.356 216 S HA 0.348 4.818 4.470 -0.000 0.000 0.171 216 S C 0.290 174.785 174.600 -0.174 0.000 1.399 216 S CA 0.263 58.365 58.200 -0.162 0.000 1.225 216 S CB 0.050 63.178 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 -0.003 174.650 174.700 -0.079 0.000 1.118 217 T CA 0.340 62.307 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 0.459 120.823 120.400 -0.060 0.000 2.716 218 D HA -0.124 4.516 4.640 -0.000 0.000 0.239 218 D C -0.564 175.741 176.300 0.010 0.000 1.125 218 D CA 0.236 54.227 54.000 -0.015 0.000 0.681 218 D CB -1.841 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 0.570 121.132 120.570 -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 61.307 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 1.368 31.706 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 0.371 4.711 4.340 -0.000 0.000 0.265 221 L C -1.175 175.812 176.870 0.195 0.000 1.168 221 L CA 0.159 55.099 54.840 0.167 0.000 0.815 221 L CB 0.817 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 2.680 124.003 121.223 0.167 0.000 2.309 222 L HA 0.525 4.865 4.340 -0.000 0.000 0.261 222 L C -0.396 176.476 176.870 0.004 0.000 1.021 222 L CA -0.550 54.359 54.840 0.116 0.000 0.823 222 L CB 1.455 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 1.319 121.754 120.400 0.058 0.000 2.249 223 K HA 0.466 4.786 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 54.835 56.287 -0.149 0.000 0.946 223 K CB 1.002 33.612 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 -1.304 175.861 177.300 -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 1.474 117.178 115.700 0.007 0.000 2.499 225 S HA 0.522 4.992 4.470 -0.000 0.000 0.279 225 S C 0.117 174.766 174.600 0.083 0.000 1.219 225 S CA -0.560 57.661 58.200 0.034 0.000 1.062 225 S CB 0.805 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 3.221 126.053 122.820 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 0.199 0.000 1.067 226 A CA 0.429 52.541 52.037 0.125 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 0.474 121.035 120.400 0.269 0.000 1.705 227 K HA 0.008 4.328 4.320 -0.000 0.000 0.115 227 K C -0.819 175.866 176.600 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 0.813 119.623 118.700 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 5.048 124.947 119.914 -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 -0.547 31.106 31.823 -0.282 0.000 0.938 229 V HN 0.847 nan 8.190 nan 0.000 0.482 230 H N 3.671 122.770 119.070 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 -0.595 55.462 56.048 0.014 0.000 1.134 230 H CB 1.675 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 2.637 122.519 119.914 -0.053 0.000 2.445 231 V HA 0.413 4.533 4.120 -0.000 0.000 0.283 231 V C -2.754 173.358 176.094 0.030 0.000 1.014 231 V CA -1.390 60.828 62.300 -0.137 0.000 0.852 231 V CB 1.409 33.213 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 -1.785 175.567 177.300 0.086 0.000 1.264 232 P CA -0.186 62.915 63.100 0.001 0.000 0.824 232 P CB 1.254 32.949 31.700 -0.008 0.000 1.092 233 Y N -3.489 116.822 120.300 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 57.055 58.100 0.022 0.000 1.050 233 Y CB 0.486 38.957 38.460 0.018 0.000 1.308 233 Y HN 0.150 nan 8.280 nan 0.000 0.456 234 T N 2.359 117.039 114.554 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 0.730 nan 8.240 nan 0.000 0.441 235 Q N 0.968 120.892 119.800 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 54.945 55.803 0.202 0.000 0.777 235 Q CB 2.118 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 -0.186 177.530 177.584 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 20.076 19.000 0.099 0.000 1.166 236 A HN 0.791 nan 8.150 nan 0.000 0.493 237 S N 1.894 117.703 115.700 0.182 0.000 2.572 237 S HA 0.269 4.739 4.470 -0.000 0.000 0.267 237 S C 0.631 175.403 174.600 0.287 0.000 1.361 237 S CA 0.125 58.442 58.200 0.194 0.000 1.009 237 S CB -0.023 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 0.858 116.728 115.700 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 -0.426 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 1.786 110.770 108.800 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 0.301 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 1.275 121.324 119.950 0.165 0.000 2.113 240 F HA 0.038 4.565 4.527 -0.000 0.000 0.297 240 F C 2.496 178.446 175.800 0.251 0.000 1.103 240 F CA 1.823 59.934 58.000 0.186 0.000 1.248 240 F CB -0.138 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 -0.335 119.981 120.200 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 1.328 57.761 56.400 0.056 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 1.985 178.301 176.300 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 1.683 122.905 121.300 -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 1.684 58.916 57.345 -0.188 0.000 1.257 243 W CB -0.166 29.237 29.460 -0.097 0.000 1.120 243 W HN 0.112 nan 8.180 nan 0.000 0.551 244 K N 0.864 121.080 120.400 -0.307 0.000 2.152 244 K HA -0.260 4.060 4.320 -0.000 0.000 0.206 244 K C 1.930 178.238 176.600 -0.488 0.000 1.048 244 K CA 1.948 57.952 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 1.158 119.656 118.700 -0.337 0.000 2.135 245 N HA -0.117 4.623 4.740 -0.000 0.000 0.186 245 N C 0.168 175.471 175.510 -0.345 0.000 1.027 245 N CA 1.371 54.260 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 0.930 119.389 118.700 -0.402 0.000 2.597 246 N HA -0.002 4.738 4.740 -0.000 0.000 0.269 246 N C 0.910 176.029 175.510 -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 -0.105 115.031 115.700 -0.940 0.000 2.344 247 S HA 0.118 4.588 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 58.295 58.200 -1.273 0.000 1.017 247 S CB -1.093 61.361 63.200 -1.242 0.000 0.941 247 S HN 0.776 nan 8.310 nan 0.000 0.430 248 G N 2.380 111.077 108.800 -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 -0.342 174.666 174.900 0.180 0.000 1.321 248 G CA -0.322 44.789 45.100 0.017 0.000 0.893 248 G HN 1.096 nan 8.290 nan 0.000 0.569 249 R N 0.770 121.355 120.500 0.142 0.000 2.638 249 R HA 0.296 4.636 4.340 -0.000 0.000 0.351 249 R C -2.335 173.964 176.300 -0.001 0.000 0.871 249 R CA -0.026 56.119 56.100 0.076 0.000 1.091 249 R CB -0.027 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 0.078 nan 4.420 nan 0.000 0.288 250 P C 0.461 177.590 177.300 -0.284 0.000 1.267 250 P CA -0.697 62.083 63.100 -0.532 0.000 0.815 250 P CB 1.101 32.567 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 -0.135 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 1.762 56.513 54.840 -0.148 0.000 0.799 251 L CB -1.589 40.400 42.059 -0.117 0.000 0.925 251 L HN 0.538 nan 8.230 nan 0.000 0.446 252 Q N 0.796 120.527 119.800 -0.114 0.000 2.170 252 Q HA -0.232 4.108 4.340 -0.000 0.000 0.203 252 Q C 1.672 177.641 176.000 -0.050 0.000 0.976 252 Q CA 1.777 57.545 55.803 -0.059 0.000 0.858 252 Q CB -0.334 28.375 28.738 -0.049 0.000 0.907 252 Q HN 0.721 nan 8.270 nan 0.000 0.433 253 E N 1.046 121.206 120.200 -0.068 0.000 2.051 253 E HA -0.023 4.327 4.350 -0.000 0.000 0.189 253 E C 0.109 176.685 176.600 -0.041 0.000 0.979 253 E CA 0.990 57.362 56.400 -0.047 0.000 0.803 253 E CB -0.188 29.484 29.700 -0.047 0.000 0.761 253 E HN 0.049 nan 8.360 nan 0.000 0.451 254 T N 1.135 115.660 114.554 -0.048 0.000 2.761 254 T HA 0.373 4.723 4.350 -0.000 0.000 0.296 254 T C 0.642 175.324 174.700 -0.031 0.000 0.934 254 T CA 0.134 62.211 62.100 -0.038 0.000 1.091 254 T CB 1.522 70.369 68.868 -0.034 0.000 0.896 254 T HN 0.338 nan 8.240 nan 0.000 0.515 255 A N 5.828 128.631 122.820 -0.029 0.000 2.168 255 A HA 0.154 4.474 4.320 -0.000 0.000 0.215 255 A C -1.206 176.373 177.584 -0.007 0.000 1.152 255 A CA -0.303 51.721 52.037 -0.021 0.000 0.716 255 A CB -1.108 17.869 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 -0.191 177.233 177.300 0.207 0.000 1.141 256 P CA 0.926 64.030 63.100 0.006 0.000 0.767 256 P CB -0.580 31.252 31.700 0.220 0.000 0.726 257 F N 1.896 121.834 119.950 -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 1.406 59.410 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 -1.726 107.129 108.800 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 0.365 175.318 174.900 0.088 0.000 0.979 258 G CA -0.301 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 0.710 119.382 118.600 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 2.066 122.504 120.400 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 2.258 122.867 120.570 0.066 0.000 2.498 261 I HA 0.454 4.624 4.170 -0.000 0.000 0.290 261 I C -0.778 175.395 176.117 0.093 0.000 1.032 261 I CA -0.729 60.636 61.300 0.109 0.000 1.073 261 I CB 1.271 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 5.382 128.266 122.820 0.106 0.000 2.356 262 A HA 0.627 4.947 4.320 -0.000 0.000 0.310 262 A C 0.475 178.098 177.584 0.065 0.000 1.075 262 A CA -0.426 51.653 52.037 0.071 0.000 0.746 262 A CB 1.673 20.704 19.000 0.053 0.000 1.221 262 A HN 0.458 nan 8.150 nan 0.000 0.443 263 V N 2.625 122.572 119.914 0.054 0.000 2.591 263 V HA -0.157 3.963 4.120 -0.000 0.000 0.249 263 V C 2.193 178.298 176.094 0.019 0.000 1.053 263 V CA 2.262 64.588 62.300 0.044 0.000 1.068 263 V CB -1.036 30.821 31.823 0.056 0.000 0.689 263 V HN 1.018 nan 8.190 nan 0.000 0.462 264 N N 0.491 119.202 118.700 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 1.531 54.586 53.050 0.008 0.000 0.848 264 N CB -0.397 38.097 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 -0.314 120.882 121.223 -0.045 0.000 3.546 266 L HA -0.222 4.118 4.340 -0.000 0.000 0.668 266 L C -0.110 176.653 176.870 -0.178 0.000 1.139 266 L CA 0.110 54.887 54.840 -0.105 0.000 1.122 266 L CB -0.499 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 2.869 123.354 120.500 -0.024 0.000 2.846 267 R HA 0.961 5.301 4.340 -0.000 0.000 0.263 267 R C -1.111 175.358 176.300 0.282 0.000 1.080 267 R CA -0.533 55.601 56.100 0.058 0.000 0.961 267 R CB 1.563 31.895 30.300 0.053 0.000 1.231 267 R HN 0.346 nan 8.270 nan 0.000 0.465 268 A N 1.154 124.161 122.820 0.312 0.000 2.319 268 A HA 0.578 4.898 4.320 -0.000 0.000 0.310 268 A C -0.696 176.975 177.584 0.146 0.000 1.152 268 A CA -0.758 51.421 52.037 0.237 0.000 0.783 268 A CB 1.558 20.675 19.000 0.195 0.000 1.184 268 A HN 0.372 nan 8.150 nan 0.000 0.474 269 V N 2.312 122.290 119.914 0.108 0.000 2.617 269 V HA 0.307 4.427 4.120 -0.000 0.000 0.298 269 V C 0.159 176.301 176.094 0.079 0.000 1.048 269 V CA -0.205 62.144 62.300 0.081 0.000 0.964 269 V CB 1.191 33.050 31.823 0.061 0.000 1.004 269 V HN 0.996 nan 8.190 nan 0.000 0.466 270 D N 1.025 121.468 120.400 0.072 0.000 2.737 270 D HA -0.180 4.460 4.640 -0.000 0.000 0.233 270 D C 0.331 176.688 176.300 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 0.389 119.058 118.600 0.115 0.000 2.689 271 c HA 0.256 4.826 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 -0.274 56.147 56.329 0.154 0.000 2.136 271 c CB 0.780 43.384 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 -0.099 63.206 63.200 0.175 0.000 1.029 272 S HN 0.663 nan 8.310 nan 0.000 0.485 273 Y N 1.690 121.988 120.300 -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 -0.055 0.000 1.061 273 Y CA 0.330 58.367 58.100 -0.104 0.000 1.032 273 Y CB 1.034 39.352 38.460 -0.236 0.000 1.266 273 Y HN 0.848 nan 8.280 nan 0.000 0.441 274 G N 3.948 112.316 108.800 -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 -1.447 173.329 174.900 -0.208 0.000 1.381 274 G CA -0.444 44.342 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 1.607 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 -1.073 119.461 120.570 -0.059 0.000 2.330 276 I HA 0.490 4.660 4.170 -0.000 0.000 0.286 276 I C -2.634 173.445 176.117 -0.062 0.000 1.025 276 I CA -2.549 58.722 61.300 -0.047 0.000 1.197 276 I CB 0.630 38.607 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 0.175 177.453 177.300 -0.036 0.000 1.263 277 P CA 0.017 63.094 63.100 -0.039 0.000 0.813 277 P CB 0.420 32.107 31.700 -0.023 0.000 0.868 278 I N 2.936 123.475 120.570 -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 0.359 61.636 61.300 -0.038 0.000 1.361 278 I CB 0.669 38.629 38.000 -0.066 0.000 1.429 278 I HN 0.182 nan 8.210 nan 0.000 0.558 279 S N 7.240 122.941 115.700 0.002 0.000 2.546 279 S HA 0.598 5.068 4.470 -0.000 0.000 0.272 279 S C -0.630 173.979 174.600 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 1.417 122.005 120.570 0.030 0.000 3.145 280 I HA 0.590 4.760 4.170 -0.000 0.000 0.313 280 I C -1.682 174.442 176.117 0.012 0.000 1.122 280 I CA -0.587 60.712 61.300 -0.001 0.000 0.987 280 I CB 2.166 40.140 38.000 -0.042 0.000 1.236 280 I HN 0.547 nan 8.210 nan 0.000 0.453 281 D N 5.367 125.754 120.400 -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 0.799 41.597 40.800 -0.003 0.000 1.199 281 D HN 0.463 nan 8.370 nan 0.000 0.537 282 I N 0.269 120.773 120.570 -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 -2.047 59.092 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 0.220 nan 4.420 nan 0.000 0.276 283 P C -0.361 176.810 177.300 -0.214 0.000 1.244 283 P CA -0.373 62.626 63.100 -0.169 0.000 0.801 283 P CB 0.666 32.305 31.700 -0.100 0.000 1.006 284 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 1.363 54.424 53.050 0.018 0.000 0.872 284 N CB -0.833 37.662 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 1.752 53.787 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 -1.038 121.689 122.820 -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 1.354 53.286 52.037 -0.174 0.000 0.628 286 A CB -0.768 17.990 19.000 -0.403 0.000 0.814 286 A HN 0.460 nan 8.150 nan 0.000 0.444 287 F N -0.433 119.471 119.950 -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 57.185 58.000 -0.082 0.000 1.462 287 F CB -1.085 37.684 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 1.001 177.211 176.117 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 -0.068 176.321 176.300 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 28.070 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