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_A 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 1.769 122.167 120.200 0.329 0.000 2.256 2 E HA 0.251 4.601 4.350 -0.000 0.000 0.243 2 E C -1.417 175.280 176.600 0.162 0.000 0.925 2 E CA -0.373 56.130 56.400 0.172 0.000 0.748 2 E CB -0.040 29.719 29.700 0.098 0.000 1.206 2 E HN 0.533 nan 8.360 nan 0.000 0.428 3 H N 2.158 121.283 119.070 0.092 0.000 2.505 3 H HA 0.723 5.279 4.556 -0.000 0.000 0.351 3 H C -1.113 174.234 175.328 0.031 0.000 1.151 3 H CA -0.167 55.924 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 2.960 125.607 122.820 -0.288 0.000 2.449 4 A HA 0.602 4.922 4.320 -0.000 0.000 0.302 4 A C -0.837 176.702 177.584 -0.074 0.000 1.048 4 A CA -0.454 51.521 52.037 -0.104 0.000 0.708 4 A CB 1.842 20.777 19.000 -0.108 0.000 1.274 4 A HN 0.720 nan 8.150 nan 0.000 0.410 5 T N 0.196 114.769 114.554 0.031 0.000 2.731 5 T HA 0.793 5.143 4.350 -0.000 0.000 0.300 5 T C -0.787 173.908 174.700 -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 0.154 0.000 1.420 5 T HN 0.740 nan 8.240 nan 0.000 0.503 6 T N 0.862 115.401 114.554 -0.025 0.000 2.916 6 T HA 0.728 5.078 4.350 -0.000 0.000 0.305 6 T C -1.351 173.252 174.700 -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 3.111 122.898 119.914 -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 33.809 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 -0.491 176.806 177.300 -0.005 0.000 1.223 8 P CA -0.129 62.969 63.100 -0.003 0.000 0.784 8 P CB 0.405 32.126 31.700 0.035 0.000 0.923 9 N N 1.683 120.377 118.700 -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 52.947 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 4.064 124.005 119.914 0.045 0.000 2.668 10 V HA 0.379 4.499 4.120 -0.000 0.000 0.304 10 V C -2.312 173.813 176.094 0.053 0.000 1.071 10 V CA -1.510 60.824 62.300 0.056 0.000 0.894 10 V CB 2.054 33.912 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 0.134 63.260 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 -0.255 175.770 176.000 0.043 0.000 0.984 12 Q CA 0.962 56.786 55.803 0.034 0.000 1.110 12 Q CB -1.926 26.827 28.738 0.025 0.000 1.527 12 Q HN 0.552 nan 8.270 nan 0.000 0.535 13 I N 1.189 121.794 120.570 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 3.155 123.469 120.300 0.024 0.000 2.429 15 Y HA 0.515 5.065 4.550 -0.000 0.000 0.342 15 Y C -0.313 175.602 175.900 0.025 0.000 1.004 15 Y CA -0.653 57.462 58.100 0.024 0.000 1.075 15 Y CB 1.853 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 2.097 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 1.121 20.254 19.000 0.221 0.000 1.239 17 A HN 0.585 nan 8.150 nan 0.000 0.435 18 L N 4.462 125.701 121.223 0.026 0.000 2.294 18 L HA 0.649 4.989 4.340 -0.000 0.000 0.283 18 L C -0.714 176.181 176.870 0.042 0.000 1.015 18 L CA -0.470 54.386 54.840 0.026 0.000 0.831 18 L CB 0.960 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 0.691 4.811 4.120 -0.000 0.000 0.280 19 V C -0.418 175.759 176.094 0.139 0.000 1.021 19 V CA -0.501 61.832 62.300 0.055 0.000 0.847 19 V CB 1.336 33.111 31.823 -0.079 0.000 0.990 19 V HN 0.877 nan 8.190 nan 0.000 0.444 20 E N 3.987 124.269 120.200 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 -1.102 55.369 56.400 0.118 0.000 0.762 20 E CB 2.810 32.562 29.700 0.087 0.000 1.180 20 E HN 0.694 nan 8.360 nan 0.000 0.416 21 R N 2.483 123.031 120.500 0.081 0.000 2.680 21 R HA 0.667 5.007 4.340 -0.000 0.000 0.269 21 R C -0.832 175.536 176.300 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 1.014 nan 8.270 nan 0.000 0.463 22 A N 1.165 124.021 122.820 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 1.259 53.348 52.037 0.086 0.000 0.733 22 A CB -1.851 17.291 19.000 0.235 0.000 1.204 22 A HN 1.486 nan 8.150 nan 0.000 0.387 23 G N -2.243 106.465 108.800 -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 0.531 175.234 174.900 -0.327 0.000 1.114 23 G CA 1.473 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 0.716 121.003 120.300 -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 -0.966 57.135 58.100 0.001 0.000 1.318 24 Y CB 0.616 39.044 38.460 -0.053 0.000 1.234 24 Y HN 0.150 nan 8.280 nan 0.000 0.522 25 A N 5.311 128.245 122.820 0.190 0.000 2.498 25 A HA 0.278 4.598 4.320 -0.000 0.000 0.239 25 A C -2.233 175.460 177.584 0.182 0.000 1.068 25 A CA -1.221 50.901 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 -0.765 176.626 177.300 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 2.293 123.610 121.223 0.156 0.000 2.381 27 L HA 0.591 4.931 4.340 -0.000 0.000 0.268 27 L C -0.973 175.944 176.870 0.077 0.000 0.997 27 L CA -0.579 54.341 54.840 0.133 0.000 0.818 27 L CB 1.827 43.983 42.059 0.162 0.000 1.310 27 L HN 0.160 nan 8.230 nan 0.000 0.416 28 N N 3.853 122.596 118.700 0.071 0.000 2.476 28 N HA 0.381 5.121 4.740 -0.000 0.000 0.257 28 N C -1.703 173.848 175.510 0.068 0.000 0.970 28 N CA -0.313 52.767 53.050 0.050 0.000 0.938 28 N CB 1.175 39.688 38.487 0.044 0.000 1.144 28 N HN 0.641 nan 8.380 nan 0.000 0.500 29 L N 3.083 124.330 121.223 0.040 0.000 2.280 29 L HA 0.503 4.843 4.340 -0.000 0.000 0.287 29 L C -0.479 176.458 176.870 0.112 0.000 1.023 29 L CA -0.176 54.703 54.840 0.066 0.000 0.819 29 L CB 0.767 42.799 42.059 -0.046 0.000 1.212 29 L HN 0.459 nan 8.230 nan 0.000 0.420 30 E N 6.180 126.459 120.200 0.131 0.000 2.165 30 E HA 0.512 4.862 4.350 -0.000 0.000 0.266 30 E C -1.185 175.507 176.600 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 2.150 122.833 120.570 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 1.901 39.937 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 -0.518 174.216 174.700 0.056 0.000 0.995 32 T CA -0.487 61.664 62.100 0.085 0.000 0.970 32 T CB 1.776 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 3.045 122.983 119.914 0.040 0.000 2.521 33 V HA 0.249 4.369 4.120 -0.000 0.000 0.286 33 V C 1.228 177.340 176.094 0.031 0.000 1.034 33 V CA -0.385 61.934 62.300 0.031 0.000 1.045 33 V CB 0.401 32.238 31.823 0.023 0.000 0.974 33 V HN 0.801 nan 8.190 nan 0.000 0.480 34 M N 3.410 123.024 119.600 0.025 0.000 2.200 34 M HA 0.103 4.583 4.480 -0.000 0.000 0.265 34 M C 0.799 177.101 176.300 0.004 0.000 1.066 34 M CA 1.487 56.791 55.300 0.006 0.000 1.127 34 M CB -0.644 31.945 32.600 -0.019 0.000 1.379 34 M HN 1.170 nan 8.290 nan 0.000 0.420 35 S N -1.483 114.223 115.700 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 0.950 64.153 63.200 0.005 0.000 1.053 35 S HN 0.099 nan 8.310 nan 0.000 0.455 36 S N 1.675 117.396 115.700 0.035 0.000 2.671 36 S HA 0.809 5.279 4.470 -0.000 0.000 0.272 36 S C -0.725 173.903 174.600 0.046 0.000 1.174 36 S CA -0.808 57.418 58.200 0.043 0.000 1.004 36 S CB 0.323 63.562 63.200 0.064 0.000 1.077 36 S HN 0.786 nan 8.310 nan 0.000 0.553 37 E N 0.838 121.072 120.200 0.057 0.000 2.670 37 E HA 0.149 4.499 4.350 -0.000 0.000 0.349 37 E C -1.852 174.797 176.600 0.083 0.000 0.918 37 E CA -0.264 56.175 56.400 0.065 0.000 0.774 37 E CB 1.404 31.130 29.700 0.044 0.000 1.409 37 E HN 0.303 nan 8.360 nan 0.000 0.397 38 V N 5.051 125.034 119.914 0.114 0.000 2.385 38 V HA 0.432 4.552 4.120 -0.000 0.000 0.269 38 V C -0.363 175.800 176.094 0.115 0.000 1.043 38 V CA -0.407 61.970 62.300 0.127 0.000 0.906 38 V CB 0.685 32.602 31.823 0.157 0.000 0.995 38 V HN 0.585 nan 8.190 nan 0.000 0.467 39 L N 9.723 130.983 121.223 0.061 0.000 2.316 39 L HA 0.661 5.001 4.340 -0.000 0.000 0.280 39 L C -2.500 174.350 176.870 -0.034 0.000 1.006 39 L CA -1.830 53.005 54.840 -0.008 0.000 0.836 39 L CB 2.405 44.468 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 -0.992 176.261 177.300 -0.079 0.000 1.239 40 P CA -0.174 62.864 63.100 -0.102 0.000 0.789 40 P CB 1.409 32.994 31.700 -0.192 0.000 0.933 41 S N 1.837 117.533 115.700 -0.007 0.000 2.474 41 S HA 0.411 4.881 4.470 -0.000 0.000 0.276 41 S C 0.000 174.641 174.600 0.068 0.000 1.227 41 S CA -0.187 58.016 58.200 0.005 0.000 1.050 41 S CB -0.681 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 2.424 116.992 114.554 0.024 0.000 2.932 42 T HA 0.580 4.930 4.350 -0.000 0.000 0.289 42 T C -0.799 173.936 174.700 0.059 0.000 1.039 42 T CA -1.044 61.081 62.100 0.042 0.000 1.024 42 T CB 1.009 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 -1.036 174.475 175.510 0.003 0.000 1.049 43 N CA -0.707 52.374 53.050 0.050 0.000 0.889 43 N CB 1.958 40.511 38.487 0.111 0.000 1.365 43 N HN 0.582 nan 8.380 nan 0.000 0.499 44 Q N 1.428 121.209 119.800 -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 29.759 28.738 -0.063 0.000 1.159 44 Q HN 0.585 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 1.312 57.626 56.400 -0.144 0.000 0.803 45 E CB 0.378 29.945 29.700 -0.223 0.000 0.761 45 E HN 0.588 nan 8.360 nan 0.000 0.451 46 Y N -3.430 116.794 120.300 -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 56.430 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 0.985 121.774 120.570 0.364 0.000 2.730 47 I HA 0.671 4.841 4.170 -0.000 0.000 0.298 47 I C -0.618 175.583 176.117 0.139 0.000 1.089 47 I CA -0.537 60.883 61.300 0.199 0.000 1.041 47 I CB 1.879 39.926 38.000 0.078 0.000 1.235 47 I HN 0.853 nan 8.210 nan 0.000 0.423 48 T N 3.400 117.954 114.554 -0.001 0.000 2.900 48 T HA 0.789 5.139 4.350 -0.000 0.000 0.303 48 T C -1.032 173.444 174.700 -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 1.556 119.861 118.600 -0.492 0.000 3.276 49 c HA 0.624 5.194 4.570 -0.000 0.000 0.370 49 c C -0.735 173.127 174.090 -0.379 0.000 1.624 49 c CA -1.092 54.711 56.329 -0.877 0.000 1.179 49 c CB 1.828 44.073 42.510 -0.442 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 -0.804 175.821 176.600 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 -0.761 119.179 119.950 -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 1.140 40.122 39.000 -0.030 0.000 1.297 51 F HN 0.315 nan 8.300 nan 0.000 0.489 52 T N 0.196 114.792 114.554 0.069 0.000 2.848 52 T HA 0.482 4.832 4.350 -0.000 0.000 0.285 52 T C -0.928 173.809 174.700 0.063 0.000 0.995 52 T CA -0.359 61.721 62.100 -0.032 0.000 0.970 52 T CB 0.795 69.644 68.868 -0.032 0.000 0.976 52 T HN 0.839 nan 8.240 nan 0.000 0.441 53 T N 3.688 118.246 114.554 0.006 0.000 2.856 53 T HA 0.512 4.862 4.350 -0.000 0.000 0.292 53 T C -0.480 174.106 174.700 -0.190 0.000 0.980 53 T CA -0.426 61.642 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 4.799 124.488 119.914 -0.375 0.000 2.409 54 V HA 0.610 4.730 4.120 -0.000 0.000 0.291 54 V C -1.003 174.803 176.094 -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 8.818 128.572 119.914 -0.268 0.000 2.443 55 V HA 0.486 4.606 4.120 -0.000 0.000 0.293 55 V C -2.048 173.998 176.094 -0.080 0.000 1.021 55 V CA -1.272 60.921 62.300 -0.178 0.000 0.848 55 V CB 1.533 33.288 31.823 -0.114 0.000 0.998 55 V HN 0.809 nan 8.190 nan 0.000 0.424 56 P HA 0.316 nan 4.420 nan 0.000 0.275 56 P C -0.080 177.232 177.300 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 32.190 31.700 0.062 0.000 1.089 57 S N 0.942 116.658 115.700 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 57.577 58.200 0.027 0.000 1.045 57 S CB -0.377 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 0.238 nan 4.420 nan 0.000 0.272 58 P C -0.800 176.520 177.300 0.033 0.000 1.223 58 P CA -0.374 62.743 63.100 0.029 0.000 0.784 58 P CB 0.428 32.137 31.700 0.015 0.000 0.923 59 K N 3.595 124.023 120.400 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 -0.580 55.733 56.287 0.044 0.000 0.951 59 K CB 0.568 33.099 32.500 0.051 0.000 1.203 59 K HN 0.425 nan 8.250 nan 0.000 0.446 60 I N -0.587 120.005 120.570 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 60.794 61.300 0.048 0.000 1.260 60 I CB 1.094 39.098 38.000 0.007 0.000 1.389 60 I HN 0.432 nan 8.210 nan 0.000 0.484 61 K N 5.877 126.306 120.400 0.049 0.000 2.652 61 K HA 0.444 4.764 4.320 -0.000 0.000 0.249 61 K C -1.602 175.021 176.600 0.039 0.000 0.986 61 K CA -0.392 55.917 56.287 0.037 0.000 0.867 61 K CB 1.399 33.920 32.500 0.035 0.000 1.201 61 K HN 0.863 nan 8.250 nan 0.000 0.450 62 c N 2.975 121.596 118.600 0.034 0.000 2.632 62 c HA 0.139 4.709 4.570 -0.000 0.000 0.415 62 c C 0.753 174.871 174.090 0.046 0.000 1.332 62 c CA -0.528 55.825 56.329 0.040 0.000 1.874 62 c CB -1.034 41.508 42.510 0.054 0.000 2.596 62 c HN 1.042 nan 8.230 nan 0.000 0.590 63 c N 2.989 121.614 118.600 0.042 0.000 4.167 63 c HA 0.083 4.653 4.570 -0.000 0.000 0.302 63 c C 0.866 174.979 174.090 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 -0.749 108.067 108.800 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 -1.271 173.641 174.900 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 -0.394 115.316 115.700 0.017 0.000 2.437 65 S HA 0.700 5.170 4.470 -0.000 0.000 0.305 65 S C -0.298 174.314 174.600 0.020 0.000 1.109 65 S CA -0.563 57.646 58.200 0.015 0.000 1.099 65 S CB 0.534 63.739 63.200 0.008 0.000 1.004 65 S HN 0.431 nan 8.310 nan 0.000 0.475 66 L N 3.500 124.738 121.223 0.026 0.000 2.416 66 L HA 0.703 5.043 4.340 -0.000 0.000 0.263 66 L C 0.189 177.074 176.870 0.025 0.000 1.065 66 L CA -0.110 54.749 54.840 0.032 0.000 0.798 66 L CB 1.041 43.129 42.059 0.048 0.000 1.267 66 L HN 0.776 nan 8.230 nan 0.000 0.467 67 E N -0.281 119.937 120.200 0.030 0.000 2.531 67 E HA 0.276 4.626 4.350 -0.000 0.000 0.323 67 E C -1.477 175.146 176.600 0.039 0.000 0.908 67 E CA -0.554 55.861 56.400 0.025 0.000 0.792 67 E CB 1.005 30.714 29.700 0.015 0.000 1.360 67 E HN 0.768 nan 8.360 nan 0.000 0.394 68 c N 2.373 121.003 118.600 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 0.084 0.000 2.250 68 c CB 0.648 43.228 42.510 0.116 0.000 2.584 68 c HN 0.829 nan 8.230 nan 0.000 0.589 69 Q N 1.901 121.758 119.800 0.095 0.000 2.215 69 Q HA 0.585 4.925 4.340 -0.000 0.000 0.256 69 Q C -2.406 173.659 176.000 0.109 0.000 0.972 69 Q CA -1.239 54.606 55.803 0.070 0.000 0.889 69 Q CB 1.210 29.966 28.738 0.030 0.000 1.281 69 Q HN 0.633 nan 8.270 nan 0.000 0.456 70 P HA 0.226 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 -0.076 63.078 63.100 0.089 0.000 0.784 70 P CB 0.986 32.718 31.700 0.053 0.000 0.923 71 A N 1.254 123.928 122.820 -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 19.641 19.000 -1.255 0.000 1.288 71 A HN 0.428 nan 8.150 nan 0.000 0.408 72 A N 0.590 123.208 122.820 -0.337 0.000 2.019 72 A HA 0.049 4.369 4.320 -0.000 0.000 0.219 72 A C 0.929 178.343 177.584 -0.285 0.000 1.164 72 A CA 1.295 53.161 52.037 -0.286 0.000 0.644 72 A CB -1.030 17.773 19.000 -0.329 0.000 0.805 72 A HN 0.926 nan 8.150 nan 0.000 0.449 73 H N -0.666 118.196 119.070 -0.347 0.000 2.983 73 H HA 0.319 4.875 4.556 -0.000 0.000 0.361 73 H C 0.798 176.081 175.328 -0.075 0.000 1.145 73 H CA 0.551 56.409 56.048 -0.318 0.000 1.404 73 H CB 0.402 29.722 29.762 -0.737 0.000 1.356 73 H HN 0.391 nan 8.280 nan 0.000 0.612 74 A N 1.980 124.881 122.820 0.134 0.000 2.404 74 A HA 0.228 4.548 4.320 -0.000 0.000 0.273 74 A C 0.493 178.161 177.584 0.141 0.000 1.144 74 A CA 0.015 52.112 52.037 0.100 0.000 0.806 74 A CB -0.216 18.820 19.000 0.060 0.000 1.080 74 A HN 0.950 nan 8.150 nan 0.000 0.509 75 D N 0.198 120.641 120.400 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 -1.848 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 0.963 59.106 58.100 0.071 0.000 1.512 76 Y CB 0.520 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 6.008 120.181 114.554 -0.636 0.000 2.907 77 T HA 0.755 5.105 4.350 -0.000 0.000 0.292 77 T C -1.394 172.870 174.700 -0.727 0.000 1.043 77 T CA -0.057 61.730 62.100 -0.522 0.000 1.003 77 T CB 0.148 68.882 68.868 -0.224 0.000 1.084 77 T HN 1.023 nan 8.240 nan 0.000 0.483 78 c N 2.496 120.846 118.600 -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 -1.659 174.917 176.600 -0.041 0.000 0.939 79 K CA -0.453 55.776 56.287 -0.097 0.000 0.833 79 K CB 2.175 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 61.994 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 0.534 nan 8.190 nan 0.000 0.466 81 F N 2.121 122.045 119.950 -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 -0.459 57.500 58.000 -0.068 0.000 1.007 81 F CB 1.873 40.815 39.000 -0.098 0.000 1.251 81 F HN 0.592 nan 8.300 nan 0.000 0.492 82 G N -1.242 107.611 108.800 0.088 0.000 2.672 82 G HA2 0.473 4.433 3.960 -0.000 0.000 0.292 82 G HA3 0.473 4.433 3.960 -0.000 0.000 0.292 82 G C 0.094 174.972 174.900 -0.037 0.000 1.375 82 G CA -0.436 44.668 45.100 0.006 0.000 0.890 82 G HN 1.194 nan 8.290 nan 0.000 0.476 83 G N -1.302 107.448 108.800 -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 1.902 nan 8.290 nan 0.000 0.507 84 V N -3.653 116.122 119.914 -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 1.431 63.423 62.300 -0.513 0.000 1.000 84 V CB -0.583 30.931 31.823 -0.515 0.000 0.637 84 V HN 0.515 nan 8.190 nan 0.000 0.446 85 Y N 1.576 121.796 120.300 -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 39.644 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 64.605 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 -4.315 115.216 119.950 -0.698 0.000 3.084 87 F HA 0.346 4.873 4.527 -0.000 0.000 0.336 87 F C 2.052 177.487 175.800 -0.608 0.000 1.230 87 F CA -0.916 56.545 58.000 -0.898 0.000 0.993 87 F CB -0.592 37.263 39.000 -1.909 0.000 1.496 87 F HN -0.409 nan 8.300 nan 0.000 0.522 88 M N 0.107 119.585 119.600 -0.204 0.000 2.117 88 M HA -0.139 4.341 4.480 -0.000 0.000 0.262 88 M C 1.649 177.984 176.300 0.059 0.000 1.065 88 M CA 1.784 57.077 55.300 -0.012 0.000 1.114 88 M CB -0.750 31.918 32.600 0.113 0.000 1.361 88 M HN 0.694 nan 8.290 nan 0.000 0.408 89 W N -0.517 120.871 121.300 0.148 0.000 2.611 89 W HA 0.272 4.932 4.660 -0.000 0.000 0.251 89 W C 1.805 178.402 176.519 0.131 0.000 1.265 89 W CA 0.485 57.897 57.345 0.111 0.000 1.295 89 W CB -1.815 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 0.978 109.713 108.800 -0.108 0.000 2.462 90 G HA2 0.116 4.076 3.960 -0.000 0.000 0.220 90 G HA3 0.116 4.076 3.960 -0.000 0.000 0.220 90 G C 1.644 176.639 174.900 0.159 0.000 1.121 90 G CA 1.319 46.411 45.100 -0.014 0.000 0.758 90 G HN 1.041 nan 8.290 nan 0.000 0.559 91 G N -1.187 107.642 108.800 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 -0.037 122.590 122.820 -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 2.005 53.855 52.037 -0.312 0.000 0.701 92 A CB -0.304 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 -1.784 117.977 119.800 -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 0.368 56.165 55.803 -0.010 0.000 0.873 93 Q CB -2.653 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 -0.636 117.951 118.600 -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 0.028 0.000 1.193 94 c CA -0.544 55.790 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 2.295 122.223 119.950 -0.037 0.000 2.074 95 F HA 0.074 4.601 4.527 -0.000 0.000 0.290 95 F C 1.659 177.435 175.800 -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 2.003 120.416 118.600 -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 -0.673 55.370 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 0.668 120.692 120.400 -0.626 0.000 2.097 97 D HA -0.112 4.528 4.640 -0.000 0.000 0.197 97 D C 1.902 177.869 176.300 -0.556 0.000 0.984 97 D CA 2.343 55.845 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 -1.887 113.629 115.700 -0.306 0.000 2.733 98 S HA 0.150 4.620 4.470 -0.000 0.000 0.270 98 S C 1.129 175.650 174.600 -0.131 0.000 1.062 98 S CA -0.479 57.596 58.200 -0.209 0.000 1.256 98 S CB 0.106 63.218 63.200 -0.147 0.000 1.187 98 S HN -0.090 nan 8.310 nan 0.000 0.666 99 E N 2.546 122.680 120.200 -0.111 0.000 2.401 99 E HA 0.078 4.428 4.350 -0.000 0.000 0.199 99 E C -0.130 176.450 176.600 -0.034 0.000 1.023 99 E CA 0.401 56.771 56.400 -0.051 0.000 0.859 99 E CB -0.478 29.211 29.700 -0.018 0.000 0.780 99 E HN 0.720 nan 8.360 nan 0.000 0.523 100 N N 0.373 119.043 118.700 -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 0.534 116.259 115.700 0.043 0.000 2.568 101 S HA 0.431 4.901 4.470 -0.000 0.000 0.293 101 S C -1.085 173.575 174.600 0.099 0.000 1.089 101 S CA -1.004 57.233 58.200 0.063 0.000 0.945 101 S CB 2.143 65.372 63.200 0.048 0.000 1.077 101 S HN 0.634 nan 8.310 nan 0.000 0.485 102 Q N 1.632 121.516 119.800 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 2.772 122.451 119.600 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 0.028 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 4.004 119.807 115.700 0.173 0.000 2.568 104 S HA 0.729 5.199 4.470 -0.000 0.000 0.302 104 S C -1.358 173.289 174.600 0.078 0.000 1.082 104 S CA -0.822 57.444 58.200 0.110 0.000 1.009 104 S CB 1.848 65.110 63.200 0.104 0.000 1.069 104 S HN 0.776 nan 8.310 nan 0.000 0.500 105 E N -0.175 120.046 120.200 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 -1.341 55.046 56.400 -0.022 0.000 0.831 105 E CB 1.270 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 0.440 123.232 122.820 -0.046 0.000 2.567 106 A HA 0.712 5.032 4.320 -0.000 0.000 0.291 106 A C -2.038 175.587 177.584 0.068 0.000 1.048 106 A CA -0.549 51.439 52.037 -0.081 0.000 0.661 106 A CB 0.842 19.685 19.000 -0.262 0.000 1.288 106 A HN 1.032 nan 8.150 nan 0.000 0.424 107 Y N -2.620 117.631 120.300 -0.082 0.000 2.764 107 Y HA 0.795 5.345 4.550 -0.000 0.000 0.331 107 Y C -1.122 174.768 175.900 -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 1.227 121.245 119.914 0.173 0.000 2.555 108 V HA 0.521 4.641 4.120 -0.000 0.000 0.302 108 V C -0.661 175.542 176.094 0.181 0.000 1.038 108 V CA -0.686 61.669 62.300 0.091 0.000 0.887 108 V CB 1.487 33.279 31.823 -0.052 0.000 0.991 108 V HN 0.818 nan 8.190 nan 0.000 0.434 109 E N 3.066 123.357 120.200 0.152 0.000 2.277 109 E HA 0.579 4.929 4.350 -0.000 0.000 0.266 109 E C -1.114 175.563 176.600 0.128 0.000 0.901 109 E CA -0.858 55.632 56.400 0.149 0.000 0.782 109 E CB 1.932 31.706 29.700 0.125 0.000 1.228 109 E HN 0.591 nan 8.360 nan 0.000 0.424 110 L N 2.762 124.034 121.223 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 -0.115 54.757 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 2.022 117.733 115.700 0.018 0.000 2.580 111 S HA 0.169 4.639 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 -0.157 58.032 58.200 -0.017 0.000 1.008 111 S CB 1.303 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 0.939 123.745 122.820 -0.022 0.000 1.898 112 A HA -0.031 4.289 4.320 -0.000 0.000 0.216 112 A C 1.663 179.233 177.584 -0.022 0.000 1.181 112 A CA 1.464 53.489 52.037 -0.019 0.000 0.620 112 A CB -1.041 17.952 19.000 -0.013 0.000 0.819 112 A HN 0.848 nan 8.150 nan 0.000 0.442 113 D N -0.870 119.519 120.400 -0.019 0.000 2.350 113 D HA -0.091 4.549 4.640 -0.000 0.000 0.216 113 D C 1.675 177.964 176.300 -0.019 0.000 0.968 113 D CA 0.697 54.693 54.000 -0.007 0.000 0.894 113 D CB -0.692 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 0.850 119.418 118.600 -0.053 0.000 2.413 114 c HA -0.138 4.432 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 1.434 57.707 56.329 -0.092 0.000 1.735 114 c CB -0.989 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 -0.122 4.198 4.320 -0.000 0.000 0.219 115 A C 2.312 179.889 177.584 -0.011 0.000 1.176 115 A CA 2.398 54.364 52.037 -0.118 0.000 0.631 115 A CB -0.855 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 0.121 115.834 115.700 0.022 0.000 2.349 116 S HA -0.074 4.396 4.470 -0.000 0.000 0.216 116 S C 0.681 175.349 174.600 0.113 0.000 1.033 116 S CA 1.191 59.425 58.200 0.057 0.000 1.021 116 S CB -0.312 62.913 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 -0.410 175.951 176.300 0.100 0.000 1.070 117 D CA -0.549 53.503 54.000 0.085 0.000 0.842 117 D CB 1.369 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 -1.082 117.894 119.070 -0.157 0.000 2.917 118 H HA 0.769 5.325 4.556 -0.000 0.000 0.269 118 H C -1.818 173.461 175.328 -0.082 0.000 1.488 118 H CA -1.106 54.826 56.048 -0.194 0.000 1.173 118 H CB 0.829 30.479 29.762 -0.186 0.000 1.868 118 H HN 0.656 nan 8.280 nan 0.000 0.600 119 A N 0.660 123.506 122.820 0.043 0.000 2.454 119 A HA 0.556 4.876 4.320 -0.000 0.000 0.302 119 A C -0.953 176.675 177.584 0.074 0.000 1.079 119 A CA -0.720 51.361 52.037 0.074 0.000 0.731 119 A CB 2.026 21.208 19.000 0.303 0.000 1.299 119 A HN 0.777 nan 8.150 nan 0.000 0.413 120 Q N 0.911 120.714 119.800 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 1.006 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 -0.641 0.000 1.254 121 A CA -0.621 50.857 52.037 -0.932 0.000 0.874 121 A CB 0.373 17.835 19.000 -2.563 0.000 1.153 121 A HN 0.882 nan 8.150 nan 0.000 0.527 122 I N 1.328 121.814 120.570 -0.141 0.000 3.206 122 I HA 0.531 4.701 4.170 -0.000 0.000 0.313 122 I C -0.820 175.374 176.117 0.129 0.000 1.103 122 I CA -0.942 60.341 61.300 -0.027 0.000 0.985 122 I CB 2.047 40.033 38.000 -0.023 0.000 1.240 122 I HN 0.394 nan 8.210 nan 0.000 0.464 123 K N 3.739 124.141 120.400 0.003 0.000 2.559 123 K HA 0.373 4.693 4.320 -0.000 0.000 0.249 123 K C -1.350 175.057 176.600 -0.323 0.000 0.958 123 K CA -0.531 55.643 56.287 -0.189 0.000 0.901 123 K CB 1.764 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 4.192 123.899 119.914 -0.346 0.000 2.508 124 V HA 0.088 4.208 4.120 -0.000 0.000 0.281 124 V C 0.147 176.010 176.094 -0.385 0.000 1.041 124 V CA -0.044 62.102 62.300 -0.256 0.000 1.016 124 V CB 0.057 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 0.883 119.868 119.070 -0.140 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 55.679 56.048 -0.086 0.000 1.244 125 H CB 1.006 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 0.183 4.533 4.350 -0.000 0.000 0.251 126 T C 0.584 175.321 174.700 0.061 0.000 1.050 126 T CA -0.312 61.838 62.100 0.084 0.000 1.286 126 T CB -0.748 68.165 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 0.668 178.284 177.584 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 0.529 123.387 122.820 0.064 0.000 2.423 128 A HA 0.738 5.058 4.320 -0.000 0.000 0.304 128 A C -0.467 177.185 177.584 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 20.279 19.000 0.098 0.000 1.313 128 A HN 1.110 nan 8.150 nan 0.000 0.423 129 M N 1.673 121.352 119.600 0.132 0.000 2.364 129 M HA 0.421 4.901 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 2.498 122.928 120.400 0.051 0.000 2.761 130 K HA 0.712 5.032 4.320 -0.000 0.000 0.286 130 K C -1.490 175.086 176.600 -0.041 0.000 1.019 130 K CA -0.686 55.575 56.287 -0.044 0.000 1.070 130 K CB 1.201 33.673 32.500 -0.045 0.000 1.387 130 K HN 0.570 nan 8.250 nan 0.000 0.509 131 V N -0.111 119.761 119.914 -0.069 0.000 2.776 131 V HA 0.171 4.291 4.120 -0.000 0.000 0.245 131 V C 0.059 176.139 176.094 -0.024 0.000 1.802 131 V CA -0.012 62.270 62.300 -0.029 0.000 0.847 131 V CB 1.133 32.946 31.823 -0.016 0.000 1.304 131 V HN 0.919 nan 8.190 nan 0.000 0.487 132 G N 5.053 113.856 108.800 0.005 0.000 2.848 132 G HA2 0.109 4.069 3.960 -0.000 0.000 0.208 132 G HA3 0.109 4.069 3.960 -0.000 0.000 0.208 132 G C 0.528 175.469 174.900 0.068 0.000 1.152 132 G CA 0.452 45.571 45.100 0.031 0.000 0.789 132 G HN 0.944 nan 8.290 nan 0.000 0.531 133 L N 0.862 122.115 121.223 0.049 0.000 2.667 133 L HA -0.016 4.324 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 0.483 55.356 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 6.261 126.818 120.500 0.096 0.000 2.337 134 R HA 0.486 4.826 4.340 -0.000 0.000 0.319 134 R C -0.891 175.464 176.300 0.092 0.000 0.954 134 R CA -0.652 55.522 56.100 0.123 0.000 0.840 134 R CB 0.754 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 0.506 4.676 4.170 -0.000 0.000 0.305 135 I C -1.155 175.025 176.117 0.106 0.000 0.986 135 I CA -0.797 60.557 61.300 0.090 0.000 1.189 135 I CB 1.748 39.799 38.000 0.085 0.000 1.355 135 I HN 0.376 nan 8.210 nan 0.000 0.476 136 V N 6.121 126.120 119.914 0.143 0.000 3.048 136 V HA 0.488 4.608 4.120 -0.000 0.000 0.303 136 V C -1.793 174.440 176.094 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 1.391 121.678 120.300 -0.022 0.000 2.264 137 Y HA 0.665 5.215 4.550 0.000 0.000 0.315 137 Y C 0.148 176.027 175.900 -0.036 0.000 1.262 137 Y CA -0.043 58.038 58.100 -0.033 0.000 1.176 137 Y CB 0.825 39.249 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 0.590 45.597 45.100 -0.154 0.000 0.982 138 G HN 0.911 nan 8.290 nan 0.000 0.571 139 N N 1.211 119.737 118.700 -0.291 0.000 2.576 139 N HA 0.554 5.294 4.740 -0.000 0.000 0.269 139 N C -0.842 174.518 175.510 -0.249 0.000 1.058 139 N CA 0.583 53.511 53.050 -0.202 0.000 0.860 139 N CB 1.572 39.974 38.487 -0.142 0.000 1.249 139 N HN 0.748 nan 8.380 nan 0.000 0.525 140 T N 0.041 114.481 114.554 -0.189 0.000 4.200 140 T HA 0.083 4.433 4.350 -0.000 0.000 0.210 140 T C 0.472 175.137 174.700 -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 68.288 68.868 -0.201 0.000 0.757 140 T HN 0.256 nan 8.240 nan 0.000 0.613 141 T N 1.657 116.191 114.554 -0.032 0.000 3.098 141 T HA 0.024 4.374 4.350 -0.000 0.000 0.266 141 T C 1.288 176.018 174.700 0.050 0.000 1.145 141 T CA 0.895 63.005 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 2.409 118.108 115.700 -0.001 0.000 2.560 142 S HA 0.326 4.796 4.470 -0.000 0.000 0.284 142 S C -0.066 174.524 174.600 -0.017 0.000 1.327 142 S CA -0.976 57.190 58.200 -0.057 0.000 1.055 142 S CB -0.178 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 0.522 120.471 119.950 -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 -1.690 56.308 58.000 -0.003 0.000 0.986 143 F CB 0.791 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 2.621 123.900 121.223 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 -0.869 53.964 54.840 -0.012 0.000 0.869 144 L CB 2.068 44.084 42.059 -0.071 0.000 1.294 144 L HN 0.645 nan 8.230 nan 0.000 0.405 145 D N 2.839 123.271 120.400 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 0.269 54.257 54.000 -0.019 0.000 0.894 145 D CB 2.394 43.171 40.800 -0.039 0.000 1.203 145 D HN 0.296 nan 8.370 nan 0.000 0.430 146 V N -0.555 119.251 119.914 -0.181 0.000 3.258 146 V HA 0.464 4.584 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 61.140 62.300 -0.223 0.000 1.063 146 V CB 1.179 32.969 31.823 -0.055 0.000 1.103 146 V HN 0.337 nan 8.190 nan 0.000 0.451 147 Y N 0.506 120.818 120.300 0.019 0.000 2.308 147 Y HA 0.648 5.198 4.550 -0.000 0.000 0.329 147 Y C 0.638 176.548 175.900 0.017 0.000 1.111 147 Y CA -0.533 57.579 58.100 0.019 0.000 1.179 147 Y CB 1.763 40.231 38.460 0.014 0.000 1.201 147 Y HN 0.471 nan 8.280 nan 0.000 0.483 148 V N 5.418 125.426 119.914 0.157 0.000 2.184 148 V HA 0.210 4.330 4.120 -0.000 0.000 0.262 148 V C -0.421 175.731 176.094 0.098 0.000 1.209 148 V CA -0.489 61.868 62.300 0.096 0.000 1.070 148 V CB -1.321 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 1.837 120.595 118.700 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 -0.175 52.915 53.050 0.066 0.000 0.782 149 N CB 1.897 40.416 38.487 0.054 0.000 1.493 149 N HN 0.156 nan 8.380 nan 0.000 0.498 150 G N -0.307 108.511 108.800 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 1.013 175.925 174.900 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 0.662 120.586 119.914 0.018 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 1.246 63.554 62.300 0.012 0.000 1.018 151 V CB -0.937 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 4.132 118.710 114.554 0.040 0.000 2.778 152 T HA 0.097 4.447 4.350 -0.000 0.000 0.282 152 T C -2.038 172.701 174.700 0.065 0.000 0.983 152 T CA -0.281 61.860 62.100 0.068 0.000 1.193 152 T CB 0.430 69.392 68.868 0.156 0.000 0.938 152 T HN 0.357 nan 8.240 nan 0.000 0.523 153 P HA 0.641 nan 4.420 nan 0.000 0.297 153 P C -0.252 177.072 177.300 0.039 0.000 1.307 153 P CA -0.571 62.549 63.100 0.034 0.000 0.773 153 P CB 1.183 32.896 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 -1.224 173.678 174.900 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 0.803 5.153 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 -0.800 61.297 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 1.160 nan 8.240 nan 0.000 0.452 156 S N 1.836 117.540 115.700 0.007 0.000 2.547 156 S HA 0.471 4.941 4.470 -0.000 0.000 0.281 156 S C -0.221 174.419 174.600 0.068 0.000 1.118 156 S CA -0.789 57.423 58.200 0.020 0.000 0.947 156 S CB 0.945 64.165 63.200 0.033 0.000 1.053 156 S HN 1.039 nan 8.310 nan 0.000 0.482 157 K N 2.861 123.288 120.400 0.046 0.000 3.071 157 K HA -0.186 4.134 4.320 -0.000 0.000 0.262 157 K C -0.621 176.030 176.600 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 -0.518 175.778 176.300 -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 -0.278 120.943 121.223 -0.003 0.000 2.362 159 L HA 0.365 4.705 4.340 -0.000 0.000 0.275 159 L C 0.717 177.563 176.870 -0.040 0.000 0.998 159 L CA -1.039 53.767 54.840 -0.056 0.000 0.820 159 L CB 1.764 43.745 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 -0.603 175.982 176.600 -0.024 0.000 1.023 160 K CA -0.220 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 4.336 124.244 119.914 -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 33.695 31.823 -0.011 0.000 1.009 161 V HN 0.517 nan 8.190 nan 0.000 0.426 162 I N 5.679 126.252 120.570 0.005 0.000 2.497 162 I HA 0.463 4.633 4.170 -0.000 0.000 0.284 162 I C 0.208 176.330 176.117 0.009 0.000 1.060 162 I CA -0.412 60.897 61.300 0.014 0.000 1.071 162 I CB 1.499 39.507 38.000 0.014 0.000 1.216 162 I HN 0.757 nan 8.210 nan 0.000 0.442 163 A N 5.619 128.449 122.820 0.015 0.000 2.506 163 A HA 0.659 4.979 4.320 -0.000 0.000 0.320 163 A C 0.885 178.479 177.584 0.017 0.000 1.424 163 A CA -0.156 51.884 52.037 0.006 0.000 1.044 163 A CB -0.112 18.890 19.000 0.004 0.000 1.140 163 A HN 0.850 nan 8.150 nan 0.000 0.538 164 G N 2.848 111.653 108.800 0.008 0.000 2.661 164 G HA2 0.382 4.342 3.960 -0.000 0.000 0.272 164 G HA3 0.382 4.342 3.960 -0.000 0.000 0.272 164 G C -2.195 172.716 174.900 0.020 0.000 1.296 164 G CA -0.929 44.179 45.100 0.013 0.000 0.998 164 G HN 0.569 nan 8.290 nan 0.000 0.553 165 P HA 0.018 nan 4.420 nan 0.000 0.264 165 P C 0.216 177.533 177.300 0.028 0.000 1.183 165 P CA 0.257 63.375 63.100 0.031 0.000 0.763 165 P CB 0.476 32.192 31.700 0.027 0.000 0.807 166 I N 2.145 122.742 120.570 0.044 0.000 2.752 166 I HA -0.130 4.040 4.170 -0.000 0.000 0.287 166 I C 2.102 178.238 176.117 0.030 0.000 1.188 166 I CA 0.406 61.732 61.300 0.043 0.000 1.427 166 I CB 0.186 38.239 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 0.592 58.767 58.200 -0.041 0.000 0.964 167 S CB -0.180 62.957 63.200 -0.105 0.000 0.763 167 S HN 0.812 nan 8.310 nan 0.000 0.512 168 A N 0.789 123.648 122.820 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 0.329 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 63.155 63.200 0.084 0.000 1.022 169 S HN 1.165 nan 8.310 nan 0.000 0.480 170 F N 2.876 122.723 119.950 -0.171 0.000 2.551 170 F HA 0.782 5.309 4.527 -0.000 0.000 0.316 170 F C -0.363 175.255 175.800 -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 2.390 116.141 114.554 -1.337 0.000 2.923 171 T HA 0.440 4.790 4.350 -0.000 0.000 0.311 171 T C -2.770 171.332 174.700 -0.996 0.000 1.183 171 T CA -1.741 59.905 62.100 -0.757 0.000 1.020 171 T CB 1.945 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 -0.683 176.140 177.300 -0.794 0.000 1.212 172 P CA 0.215 62.925 63.100 -0.649 0.000 0.774 172 P CB -0.197 31.112 31.700 -0.653 0.000 0.999 173 F N 1.000 120.840 119.950 -0.183 0.000 2.458 173 F HA 0.250 4.777 4.527 -0.000 0.000 0.336 173 F C 1.080 176.803 175.800 -0.128 0.000 1.114 173 F CA -1.332 56.601 58.000 -0.112 0.000 0.987 173 F CB 0.900 39.851 39.000 -0.082 0.000 1.130 173 F HN -0.179 nan 8.300 nan 0.000 0.458 174 D N 0.396 120.849 120.400 0.089 0.000 2.478 174 D HA 0.046 4.686 4.640 -0.000 0.000 0.274 174 D C 1.010 177.331 176.300 0.035 0.000 1.234 174 D CA -0.150 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 -0.744 118.293 119.070 -0.055 0.000 2.353 175 H HA 0.071 4.627 4.556 -0.000 0.000 0.300 175 H C 0.021 175.299 175.328 -0.084 0.000 1.090 175 H CA 1.383 57.377 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 0.162 nan 8.280 nan 0.000 0.508 176 K N 0.302 120.699 120.400 -0.005 0.000 2.221 176 K HA 0.506 4.826 4.320 -0.000 0.000 0.258 176 K C -1.378 175.273 176.600 0.085 0.000 0.944 176 K CA -0.784 55.477 56.287 -0.044 0.000 0.823 176 K CB 3.194 35.443 32.500 -0.419 0.000 1.113 176 K HN -0.072 nan 8.250 nan 0.000 0.431 177 V N 1.738 121.786 119.914 0.222 0.000 3.130 177 V HA 0.530 4.650 4.120 -0.000 0.000 0.310 177 V C -0.911 175.371 176.094 0.313 0.000 1.158 177 V CA -0.945 61.511 62.300 0.261 0.000 1.029 177 V CB 2.431 34.380 31.823 0.209 0.000 1.057 177 V HN 0.460 nan 8.190 nan 0.000 0.436 178 V N 2.400 122.490 119.914 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 2.168 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 2.513 123.177 120.570 0.157 0.000 2.466 179 I HA 0.401 4.571 4.170 -0.000 0.000 0.289 179 I C -0.896 175.332 176.117 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 1.779 122.267 120.500 -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 -0.024 0.000 1.046 181 R CB -1.559 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 -0.052 108.803 108.800 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 0.560 121.902 121.223 0.199 0.000 2.408 183 L HA 0.789 5.129 4.340 -0.000 0.000 0.268 183 L C -0.350 176.657 176.870 0.229 0.000 0.986 183 L CA -1.193 53.751 54.840 0.174 0.000 0.820 183 L CB 2.396 44.618 42.059 0.272 0.000 1.303 183 L HN 0.055 nan 8.230 nan 0.000 0.411 184 V N 3.052 123.006 119.914 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 57.179 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 -1.065 174.653 175.510 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 39.197 38.487 0.121 0.000 1.078 186 N HN 0.721 nan 8.380 nan 0.000 0.454 187 Y N -0.177 120.187 120.300 0.106 0.000 2.713 187 Y HA 0.146 4.696 4.550 0.000 0.000 0.335 187 Y C -1.514 174.359 175.900 -0.045 0.000 1.222 187 Y CA -0.993 57.150 58.100 0.071 0.000 1.061 187 Y CB 1.551 40.078 38.460 0.111 0.000 1.314 187 Y HN 0.324 nan 8.280 nan 0.000 0.453 188 D N 2.794 122.843 120.400 -0.584 0.000 2.434 188 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 53.448 54.000 -0.400 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 0.934 121.103 119.950 0.364 0.000 2.444 189 F HA 0.686 5.213 4.527 0.000 0.000 0.331 189 F C -2.216 173.820 175.800 0.393 0.000 1.167 189 F CA -2.365 55.927 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 -0.420 177.275 177.300 0.658 0.000 1.237 190 P CA -0.281 63.107 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 0.188 120.640 120.200 0.420 0.000 2.376 191 E HA 0.049 4.399 4.350 -0.000 0.000 0.254 191 E C -0.444 176.346 176.600 0.317 0.000 1.213 191 E CA -0.254 56.419 56.400 0.454 0.000 0.945 191 E CB 0.147 30.021 29.700 0.290 0.000 1.057 191 E HN 0.376 nan 8.360 nan 0.000 0.479 192 Y N -0.094 120.338 120.300 0.219 0.000 2.465 192 Y HA 0.237 4.787 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 1.610 59.736 58.100 0.044 0.000 1.358 192 Y CB 0.203 38.729 38.460 0.109 0.000 1.213 192 Y HN 0.682 nan 8.280 nan 0.000 0.525 193 G N 3.068 111.556 108.800 -0.520 0.000 2.217 193 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.246 193 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.246 193 G C 1.015 175.818 174.900 -0.162 0.000 0.990 193 G CA 0.340 45.249 45.100 -0.318 0.000 0.627 193 G HN 1.188 nan 8.290 nan 0.000 0.522 194 A N 0.934 123.694 122.820 -0.101 0.000 1.970 194 A HA 0.526 4.846 4.320 -0.000 0.000 0.216 194 A C 1.701 179.259 177.584 -0.044 0.000 1.170 194 A CA 1.384 53.408 52.037 -0.022 0.000 0.645 194 A CB -0.549 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 -0.272 119.253 119.600 -0.125 0.000 2.146 195 M HA -0.093 4.387 4.480 -0.000 0.000 0.401 195 M C -0.710 175.552 176.300 -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 3.204 123.598 120.400 -0.012 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 1.651 34.187 32.500 0.060 0.000 1.167 196 K HN 0.370 nan 8.250 nan 0.000 0.431 197 P HA 0.021 nan 4.420 nan 0.000 0.271 197 P C 0.093 177.423 177.300 0.050 0.000 1.218 197 P CA 0.334 63.436 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 0.754 109.597 108.800 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 0.418 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 -1.303 121.603 122.820 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 -0.480 51.679 52.037 0.204 0.000 0.674 199 A CB 0.675 19.795 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 60.228 58.000 0.121 0.000 1.232 200 F CB 0.400 39.405 39.000 0.009 0.000 1.044 200 F HN 1.750 nan 8.300 nan 0.000 0.560 201 G N 4.161 112.628 108.800 -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 -0.425 0.000 0.660 201 G HN 0.841 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 1.110 nan 8.370 nan 0.000 0.467 203 I N -3.213 117.200 120.570 -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 -0.003 0.000 1.053 204 Q CA -0.952 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 0.305 123.230 122.820 0.175 0.000 2.449 205 A HA 0.549 4.869 4.320 -0.000 0.000 0.302 205 A C 0.701 178.387 177.584 0.170 0.000 1.048 205 A CA -0.325 51.840 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 -0.692 113.874 114.554 0.021 0.000 2.720 206 T HA -0.011 4.339 4.350 -0.000 0.000 0.268 206 T C 1.061 175.744 174.700 -0.028 0.000 1.037 206 T CA 2.025 64.076 62.100 -0.081 0.000 1.144 206 T CB -0.229 68.528 68.868 -0.185 0.000 0.864 206 T HN 1.175 nan 8.240 nan 0.000 0.444 207 S N -1.333 114.346 115.700 -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 1.264 64.432 63.200 -0.052 0.000 1.132 207 S HN 0.118 nan 8.310 nan 0.000 0.492 208 L N 1.903 123.047 121.223 -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 2.155 56.862 54.840 -0.222 0.000 0.752 208 L CB -1.218 40.653 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 0.728 62.788 62.100 -0.066 0.000 1.143 209 T CB -0.367 68.470 68.868 -0.052 0.000 0.866 209 T HN 0.501 nan 8.240 nan 0.000 0.428 210 S N 1.743 117.415 115.700 -0.046 0.000 3.116 210 S HA -0.064 4.406 4.470 -0.000 0.000 0.367 210 S C 0.736 175.320 174.600 -0.026 0.000 1.202 210 S CA -0.041 58.138 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 1.644 122.027 120.400 -0.028 0.000 2.280 211 K HA -0.042 4.278 4.320 -0.000 0.000 0.202 211 K C 0.488 177.075 176.600 -0.021 0.000 1.047 211 K CA 1.307 57.578 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 -0.585 175.741 176.300 0.043 0.000 1.062 212 D CA -0.644 53.360 54.000 0.008 0.000 0.891 212 D CB 1.289 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 1.221 122.465 121.223 0.034 0.000 2.455 213 L HA 0.503 4.843 4.340 -0.000 0.000 0.264 213 L C -1.620 175.234 176.870 -0.027 0.000 0.968 213 L CA -0.912 53.942 54.840 0.024 0.000 0.827 213 L CB 1.833 43.895 42.059 0.005 0.000 1.317 213 L HN 0.523 nan 8.230 nan 0.000 0.407 214 I N 2.597 123.092 120.570 -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 1.554 39.265 38.000 -0.482 0.000 1.315 214 I HN 0.682 nan 8.210 nan 0.000 0.448 215 A N 4.201 126.904 122.820 -0.194 0.000 2.486 215 A HA 0.877 5.197 4.320 -0.000 0.000 0.300 215 A C -0.505 176.961 177.584 -0.197 0.000 1.048 215 A CA -0.242 51.663 52.037 -0.221 0.000 0.696 215 A CB 1.605 20.473 19.000 -0.222 0.000 1.278 215 A HN 1.184 nan 8.150 nan 0.000 0.405 216 S N 0.197 115.767 115.700 -0.217 0.000 2.356 216 S HA 0.349 4.819 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 0.052 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 0.340 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 0.457 120.821 120.400 -0.060 0.000 2.716 218 D HA -0.124 4.516 4.640 -0.000 0.000 0.239 218 D C -0.565 175.741 176.300 0.010 0.000 1.125 218 D CA 0.235 54.227 54.000 -0.015 0.000 0.681 218 D CB -1.841 38.964 40.800 0.009 0.000 1.070 218 D HN 0.527 nan 8.370 nan 0.000 0.432 219 I N 0.570 121.133 120.570 -0.012 0.000 2.416 219 I HA 0.248 4.418 4.170 -0.000 0.000 0.288 219 I C 0.306 176.438 176.117 0.026 0.000 1.051 219 I CA -0.002 61.308 61.300 0.016 0.000 1.375 219 I CB 0.515 38.489 38.000 -0.043 0.000 1.407 219 I HN 0.100 nan 8.210 nan 0.000 0.516 220 R N 6.243 126.793 120.500 0.084 0.000 2.575 220 R HA 0.492 4.832 4.340 -0.000 0.000 0.293 220 R C -1.512 174.865 176.300 0.128 0.000 0.983 220 R CA -0.952 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 3.690 124.979 121.223 0.109 0.000 2.452 221 L HA 0.370 4.710 4.340 -0.000 0.000 0.267 221 L C -1.176 175.811 176.870 0.195 0.000 1.188 221 L CA 0.160 55.101 54.840 0.167 0.000 0.821 221 L CB 0.815 42.984 42.059 0.183 0.000 1.102 221 L HN 0.531 nan 8.230 nan 0.000 0.470 222 L N 2.687 124.010 121.223 0.168 0.000 2.309 222 L HA 0.525 4.865 4.340 -0.000 0.000 0.261 222 L C -0.396 176.476 176.870 0.004 0.000 1.021 222 L CA -0.550 54.360 54.840 0.117 0.000 0.823 222 L CB 1.458 43.534 42.059 0.029 0.000 1.366 222 L HN 0.503 nan 8.230 nan 0.000 0.423 223 K N 1.322 121.757 120.400 0.058 0.000 2.249 223 K HA 0.466 4.786 4.320 -0.000 0.000 0.280 223 K C -2.401 173.989 176.600 -0.351 0.000 1.033 223 K CA -1.363 54.835 56.287 -0.149 0.000 0.946 223 K CB 1.001 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 -0.310 62.501 63.100 -0.482 0.000 0.789 224 P CB 1.382 32.745 31.700 -0.563 0.000 0.933 225 S N 1.476 117.180 115.700 0.007 0.000 2.499 225 S HA 0.522 4.992 4.470 -0.000 0.000 0.279 225 S C 0.118 174.768 174.600 0.083 0.000 1.219 225 S CA -0.559 57.661 58.200 0.034 0.000 1.062 225 S CB 0.804 64.053 63.200 0.083 0.000 0.978 225 S HN 0.553 nan 8.310 nan 0.000 0.489 226 A N 3.221 126.052 122.820 0.020 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 0.428 52.541 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 0.473 121.035 120.400 0.269 0.000 1.705 227 K HA 0.008 4.328 4.320 -0.000 0.000 0.115 227 K C -0.819 175.865 176.600 0.140 0.000 2.452 227 K CA 0.080 56.471 56.287 0.173 0.000 1.135 227 K CB 0.021 32.586 32.500 0.108 0.000 2.729 227 K HN 0.688 nan 8.250 nan 0.000 0.376 228 N N 0.812 119.622 118.700 0.184 0.000 2.493 228 N HA 0.137 4.877 4.740 -0.000 0.000 0.279 228 N C -1.653 173.984 175.510 0.212 0.000 1.082 228 N CA -0.328 52.779 53.050 0.095 0.000 0.963 228 N CB 2.894 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 5.048 124.948 119.914 -0.024 0.000 2.540 229 V HA 0.157 4.277 4.120 -0.000 0.000 0.297 229 V C -0.150 176.057 176.094 0.188 0.000 1.024 229 V CA 0.827 63.128 62.300 0.002 0.000 1.105 229 V CB -0.550 31.104 31.823 -0.282 0.000 0.938 229 V HN 0.847 nan 8.190 nan 0.000 0.482 230 H N 3.673 122.772 119.070 0.049 0.000 2.902 230 H HA 0.559 5.115 4.556 -0.000 0.000 0.297 230 H C -1.707 173.618 175.328 -0.005 0.000 1.406 230 H CA -0.597 55.460 56.048 0.014 0.000 1.134 230 H CB 1.676 31.442 29.762 0.006 0.000 1.833 230 H HN 0.540 nan 8.280 nan 0.000 0.527 231 V N 2.639 122.521 119.914 -0.054 0.000 2.445 231 V HA 0.412 4.532 4.120 -0.000 0.000 0.283 231 V C -2.753 173.360 176.094 0.030 0.000 1.014 231 V CA -1.391 60.827 62.300 -0.137 0.000 0.852 231 V CB 1.408 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 0.562 nan 4.420 nan 0.000 0.281 232 P C -1.784 175.567 177.300 0.086 0.000 1.264 232 P CA -0.184 62.917 63.100 0.001 0.000 0.824 232 P CB 1.253 32.948 31.700 -0.008 0.000 1.092 233 Y N -3.489 116.823 120.300 0.020 0.000 2.656 233 Y HA 0.698 5.248 4.550 -0.000 0.000 0.334 233 Y C -1.129 174.790 175.900 0.032 0.000 1.179 233 Y CA -1.059 57.054 58.100 0.022 0.000 1.050 233 Y CB 0.486 38.956 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 0.556 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 0.135 0.000 0.967 234 T CB 1.750 70.665 68.868 0.078 0.000 0.960 234 T HN 0.729 nan 8.240 nan 0.000 0.441 235 Q N 0.968 120.892 119.800 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 -0.978 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 1.145 124.057 122.820 0.153 0.000 2.312 236 A HA 0.623 4.943 4.320 -0.000 0.000 0.326 236 A C -0.186 177.530 177.584 0.221 0.000 1.172 236 A CA -0.208 51.915 52.037 0.143 0.000 0.821 236 A CB 1.016 20.075 19.000 0.099 0.000 1.166 236 A HN 0.791 nan 8.150 nan 0.000 0.493 237 S N 1.895 117.705 115.700 0.182 0.000 2.572 237 S HA 0.268 4.738 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 1.891 nan 8.310 nan 0.000 0.553 238 S N 0.861 116.732 115.700 0.284 0.000 2.537 238 S HA 0.303 4.773 4.470 -0.000 0.000 0.286 238 S C 1.346 176.134 174.600 0.314 0.000 1.299 238 S CA -0.426 58.039 58.200 0.442 0.000 1.067 238 S CB 0.385 63.736 63.200 0.252 0.000 0.864 238 S HN 1.122 nan 8.310 nan 0.000 0.494 239 G N 1.789 110.773 108.800 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 0.299 45.542 45.100 0.237 0.000 0.775 239 G HN 0.736 nan 8.290 nan 0.000 0.547 240 F N 1.276 121.325 119.950 0.165 0.000 2.113 240 F HA 0.037 4.564 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 -0.137 38.933 39.000 0.116 0.000 0.999 240 F HN 0.290 nan 8.300 nan 0.000 0.475 241 E N -0.336 119.980 120.200 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 1.329 57.762 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 -0.460 119.184 119.600 0.074 0.000 2.108 242 M HA -0.172 4.308 4.480 -0.000 0.000 0.261 242 M C 1.984 178.301 176.300 0.027 0.000 1.066 242 M CA 1.200 56.536 55.300 0.060 0.000 1.107 242 M CB -1.235 31.434 32.600 0.115 0.000 1.356 242 M HN 0.368 nan 8.290 nan 0.000 0.406 243 W N 1.685 122.907 121.300 -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 -0.331 0.000 1.221 243 W CA 1.687 58.919 57.345 -0.188 0.000 1.257 243 W CB -0.166 29.236 29.460 -0.096 0.000 1.120 243 W HN 0.112 nan 8.180 nan 0.000 0.551 244 K N 0.863 121.080 120.400 -0.306 0.000 2.152 244 K HA -0.260 4.060 4.320 -0.000 0.000 0.206 244 K C 1.930 178.238 176.600 -0.488 0.000 1.048 244 K CA 1.948 57.952 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 0.136 nan 8.250 nan 0.000 0.447 245 N N 1.159 119.657 118.700 -0.337 0.000 2.135 245 N HA -0.117 4.623 4.740 -0.000 0.000 0.186 245 N C 0.170 175.473 175.510 -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 38.085 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 0.911 176.029 175.510 -0.653 0.000 1.204 246 N CA 0.079 52.910 53.050 -0.365 0.000 0.947 246 N CB 0.084 38.462 38.487 -0.182 0.000 1.258 246 N HN 0.163 nan 8.380 nan 0.000 0.508 247 S N -0.108 115.028 115.700 -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 0.858 58.294 58.200 -1.272 0.000 1.017 247 S CB -1.093 61.362 63.200 -1.242 0.000 0.941 247 S HN 0.776 nan 8.310 nan 0.000 0.430 248 G N 2.382 111.078 108.800 -0.172 0.000 2.568 248 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.222 248 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.222 248 G C -0.341 174.666 174.900 0.180 0.000 1.321 248 G CA -0.321 44.789 45.100 0.017 0.000 0.893 248 G HN 1.096 nan 8.290 nan 0.000 0.569 249 R N 0.770 121.356 120.500 0.142 0.000 2.638 249 R HA 0.296 4.636 4.340 -0.000 0.000 0.351 249 R C -2.335 173.965 176.300 -0.000 0.000 0.871 249 R CA -0.027 56.118 56.100 0.076 0.000 1.091 249 R CB -0.027 30.311 30.300 0.064 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 1.100 32.566 31.700 -0.389 0.000 0.989 251 L N 2.324 123.380 121.223 -0.278 0.000 2.291 251 L HA -0.134 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 56.512 54.840 -0.147 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 0.793 120.525 119.800 -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 -0.334 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 1.047 121.206 120.200 -0.068 0.000 2.051 253 E HA -0.023 4.327 4.350 -0.000 0.000 0.189 253 E C 0.109 176.684 176.600 -0.041 0.000 0.979 253 E CA 0.990 57.362 56.400 -0.047 0.000 0.803 253 E CB -0.187 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 1.132 115.657 114.554 -0.048 0.000 2.761 254 T HA 0.374 4.724 4.350 -0.000 0.000 0.296 254 T C 0.642 175.324 174.700 -0.031 0.000 0.934 254 T CA 0.133 62.210 62.100 -0.038 0.000 1.091 254 T CB 1.523 70.371 68.868 -0.034 0.000 0.896 254 T HN 0.338 nan 8.240 nan 0.000 0.515 255 A N 5.824 128.626 122.820 -0.029 0.000 2.168 255 A HA 0.154 4.474 4.320 -0.000 0.000 0.215 255 A C -1.207 176.373 177.584 -0.007 0.000 1.152 255 A CA -0.301 51.723 52.037 -0.021 0.000 0.716 255 A CB -1.109 17.868 19.000 -0.039 0.000 0.794 255 A HN 0.618 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 0.925 64.029 63.100 0.006 0.000 0.767 256 P CB -0.578 31.254 31.700 0.220 0.000 0.726 257 F N 1.895 121.833 119.950 -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 -1.727 107.128 108.800 0.091 0.000 2.157 258 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.248 258 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.248 258 G C 0.364 175.317 174.900 0.088 0.000 0.979 258 G CA -0.302 44.841 45.100 0.071 0.000 0.650 258 G HN 0.685 nan 8.290 nan 0.000 0.529 259 c N 0.709 119.382 118.600 0.121 0.000 2.665 259 c HA 0.501 5.071 4.570 -0.000 0.000 0.416 259 c C 0.990 175.117 174.090 0.061 0.000 1.305 259 c CA 0.411 56.800 56.329 0.100 0.000 1.903 259 c CB 0.641 43.206 42.510 0.092 0.000 2.704 259 c HN 0.643 nan 8.230 nan 0.000 0.629 260 K N 2.067 122.505 120.400 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 5.381 128.265 122.820 0.106 0.000 2.374 262 A HA 0.627 4.947 4.320 -0.000 0.000 0.305 262 A C 0.475 178.098 177.584 0.065 0.000 1.053 262 A CA -0.426 51.653 52.037 0.071 0.000 0.726 262 A CB 1.672 20.704 19.000 0.053 0.000 1.229 262 A HN 0.458 nan 8.150 nan 0.000 0.431 263 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 30.820 31.823 0.056 0.000 0.689 263 V HN 1.018 nan 8.190 nan 0.000 0.462 264 N N 0.491 119.202 118.700 0.018 0.000 2.028 264 N HA -0.121 4.619 4.740 -0.000 0.000 0.194 264 N C -0.730 174.779 175.510 -0.003 0.000 1.050 264 N CA 1.533 54.588 53.050 0.008 0.000 0.848 264 N CB -0.396 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 -0.523 176.748 177.300 -0.047 0.000 1.206 265 P CA 0.151 63.241 63.100 -0.017 0.000 0.781 265 P CB 0.238 31.935 31.700 -0.005 0.000 0.994 266 L N -0.312 120.884 121.223 -0.045 0.000 3.546 266 L HA -0.222 4.118 4.340 -0.000 0.000 0.668 266 L C -0.110 176.654 176.870 -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 2.870 123.356 120.500 -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 0.057 0.000 0.961 267 R CB 1.564 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 1.153 124.160 122.820 0.312 0.000 2.319 268 A HA 0.578 4.898 4.320 -0.000 0.000 0.310 268 A C -0.698 176.973 177.584 0.146 0.000 1.152 268 A CA -0.758 51.422 52.037 0.237 0.000 0.783 268 A CB 1.560 20.677 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 0.158 176.299 176.094 0.079 0.000 1.048 269 V CA -0.206 62.143 62.300 0.081 0.000 0.964 269 V CB 1.193 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 1.024 121.468 120.400 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 0.056 0.000 1.060 270 D HN 0.621 nan 8.370 nan 0.000 0.427 271 c N 0.387 119.057 118.600 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 -0.273 56.148 56.329 0.154 0.000 2.136 271 c CB 0.781 43.385 42.510 0.157 0.000 2.719 271 c HN 0.290 nan 8.230 nan 0.000 0.644 272 S N 1.910 117.741 115.700 0.218 0.000 2.512 272 S HA 0.450 4.920 4.470 -0.000 0.000 0.291 272 S C -0.917 173.827 174.600 0.240 0.000 1.151 272 S CA -0.151 58.166 58.200 0.194 0.000 1.120 272 S CB -0.097 63.208 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 -0.055 0.000 1.061 273 Y CA 0.330 58.367 58.100 -0.104 0.000 1.032 273 Y CB 1.034 39.353 38.460 -0.235 0.000 1.266 273 Y HN 0.849 nan 8.280 nan 0.000 0.441 274 G N 3.948 112.316 108.800 -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 -1.446 173.330 174.900 -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 -0.194 118.420 118.700 -0.144 0.000 2.292 275 N HA 0.629 5.369 4.740 -0.000 0.000 0.303 275 N C 0.138 175.611 175.510 -0.062 0.000 1.140 275 N CA -0.568 52.432 53.050 -0.083 0.000 0.788 275 N CB 1.607 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 -2.634 173.446 176.117 -0.062 0.000 1.025 276 I CA -2.549 58.723 61.300 -0.047 0.000 1.197 276 I CB 0.628 38.606 38.000 -0.038 0.000 1.358 276 I HN 0.027 nan 8.210 nan 0.000 0.467 277 P HA 0.194 nan 4.420 nan 0.000 0.269 277 P C 0.175 177.454 177.300 -0.036 0.000 1.263 277 P CA 0.018 63.095 63.100 -0.039 0.000 0.813 277 P CB 0.419 32.106 31.700 -0.023 0.000 0.868 278 I N 2.935 123.474 120.570 -0.052 0.000 2.662 278 I HA 0.243 4.413 4.170 -0.000 0.000 0.291 278 I C -0.117 175.996 176.117 -0.007 0.000 1.046 278 I CA 0.358 61.635 61.300 -0.038 0.000 1.361 278 I CB 0.670 38.630 38.000 -0.066 0.000 1.429 278 I HN 0.182 nan 8.210 nan 0.000 0.558 279 S N 7.241 122.943 115.700 0.002 0.000 2.546 279 S HA 0.598 5.068 4.470 -0.000 0.000 0.272 279 S C -0.629 173.980 174.600 0.014 0.000 1.140 279 S CA -0.459 57.750 58.200 0.015 0.000 0.920 279 S CB 2.092 65.296 63.200 0.007 0.000 1.083 279 S HN 0.597 nan 8.310 nan 0.000 0.476 280 I N 1.416 122.004 120.570 0.030 0.000 3.145 280 I HA 0.590 4.760 4.170 -0.000 0.000 0.313 280 I C -1.682 174.442 176.117 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 40.141 38.000 -0.042 0.000 1.236 280 I HN 0.547 nan 8.210 nan 0.000 0.453 281 D N 5.360 125.747 120.400 -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 0.298 120.802 120.570 -0.110 0.000 2.440 282 I HA 0.661 4.831 4.170 -0.000 0.000 0.294 282 I C -2.437 173.532 176.117 -0.247 0.000 0.995 282 I CA -2.001 59.138 61.300 -0.269 0.000 1.306 282 I CB 1.683 39.364 38.000 -0.531 0.000 1.407 282 I HN -0.031 nan 8.210 nan 0.000 0.501 283 P HA 0.228 nan 4.420 nan 0.000 0.279 283 P C -0.351 176.821 177.300 -0.214 0.000 1.252 283 P CA -0.384 62.615 63.100 -0.169 0.000 0.811 283 P CB 0.665 32.305 31.700 -0.100 0.000 1.035 284 N N 0.632 119.282 118.700 -0.083 0.000 2.289 284 N HA -0.131 4.609 4.740 -0.000 0.000 0.184 284 N C 1.709 177.240 175.510 0.035 0.000 1.016 284 N CA 1.366 54.427 53.050 0.017 0.000 0.872 284 N CB -0.816 37.679 38.487 0.013 0.000 0.973 284 N HN 0.468 nan 8.380 nan 0.000 0.433 285 A N 1.022 123.829 122.820 -0.022 0.000 1.933 285 A HA 0.010 4.330 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 1.751 53.787 52.037 -0.002 0.000 0.628 285 A CB -0.691 18.303 19.000 -0.011 0.000 0.814 285 A HN 0.302 nan 8.150 nan 0.000 0.444 286 A N -1.040 121.687 122.820 -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 1.351 53.283 52.037 -0.174 0.000 0.628 286 A CB -0.768 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 -0.432 119.471 119.950 -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 -0.765 57.186 58.000 -0.082 0.000 1.462 287 F CB -1.084 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 1.545 122.217 120.570 0.170 0.000 3.285 288 I HA -0.329 3.841 4.170 -0.000 0.000 0.334 288 I C 1.000 177.210 176.117 0.155 0.000 1.153 288 I CA 0.256 61.640 61.300 0.141 0.000 1.480 288 I CB 0.184 38.228 38.000 0.073 0.000 1.268 288 I HN 0.372 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 56.965 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