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 1pcv_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATIEVRNNcP YTVWAASTPI GGGRRLDRGQ TWVINAPRGT KMARVWGRTN DATA SEQUENCE cNFNAAGRGT cQTGDcGGVL QcTGWGKPPN TLAEYALDQF SGLDFWDISL DATA SEQUENCE VDGFNIPMTF APTNPSGGKc HAIHcTANIN GEcPRELRVP GGcNNPcTTF DATA SEQUENCE GGQQYccTQG PcGPTFFSKF FKQRcPDAYS YPQDDPTSTF TcPGGSTNYR DATA SEQUENCE VIFcP 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.550 177.584 -0.057 0.000 1.274 1 A CA 0.000 52.023 52.037 -0.022 0.000 0.836 1 A CB 0.000 18.986 19.000 -0.024 0.000 0.831 2 T N 1.680 116.191 114.554 -0.071 0.000 2.756 2 T HA 0.632 4.985 4.350 0.005 0.000 0.290 2 T C -0.884 173.748 174.700 -0.114 0.000 0.985 2 T CA 0.131 62.172 62.100 -0.098 0.000 0.955 2 T CB 0.625 69.438 68.868 -0.093 0.000 0.930 2 T HN 0.209 nan 8.240 nan 0.000 0.451 3 I N 3.098 123.569 120.570 -0.165 0.000 2.354 3 I HA 0.341 4.514 4.170 0.005 0.000 0.292 3 I C 0.362 176.359 176.117 -0.200 0.000 0.989 3 I CA -0.523 60.669 61.300 -0.180 0.000 1.188 3 I CB 1.593 39.426 38.000 -0.278 0.000 1.342 3 I HN 0.535 nan 8.210 nan 0.000 0.457 4 E N 5.906 126.019 120.200 -0.146 0.000 2.133 4 E HA 0.577 4.930 4.350 0.005 0.000 0.274 4 E C -1.575 174.953 176.600 -0.120 0.000 0.930 4 E CA -0.608 55.716 56.400 -0.126 0.000 0.770 4 E CB 1.353 31.003 29.700 -0.084 0.000 1.104 4 E HN 0.400 nan 8.360 nan 0.000 0.403 5 V N 5.366 125.221 119.914 -0.099 0.000 2.398 5 V HA 0.509 4.632 4.120 0.005 0.000 0.286 5 V C 0.019 176.143 176.094 0.051 0.000 1.026 5 V CA -0.672 61.595 62.300 -0.055 0.000 0.868 5 V CB 1.387 33.231 31.823 0.036 0.000 0.982 5 V HN 0.648 nan 8.190 nan 0.000 0.443 6 R N 3.184 123.687 120.500 0.005 0.000 2.686 6 R HA 0.489 4.831 4.340 0.005 0.000 0.283 6 R C -1.031 175.363 176.300 0.156 0.000 0.978 6 R CA -0.705 55.438 56.100 0.071 0.000 0.897 6 R CB 1.716 32.027 30.300 0.019 0.000 1.192 6 R HN 0.756 nan 8.270 nan 0.000 0.457 7 N N 1.757 120.565 118.700 0.181 0.000 2.419 7 N HA 0.190 4.933 4.740 0.005 0.000 0.277 7 N C -0.742 174.797 175.510 0.049 0.000 1.006 7 N CA -0.255 52.912 53.050 0.194 0.000 0.923 7 N CB 1.436 39.969 38.487 0.075 0.000 1.140 7 N HN 0.651 nan 8.380 nan 0.000 0.488 8 N N 0.925 119.644 118.700 0.031 0.000 2.159 8 N HA 0.247 4.990 4.740 0.005 0.000 0.217 8 N C -0.838 174.608 175.510 -0.106 0.000 1.223 8 N CA -0.237 52.797 53.050 -0.026 0.000 0.896 8 N CB 0.357 38.846 38.487 0.004 0.000 1.064 8 N HN 0.475 nan 8.380 nan 0.000 0.518 9 c N 1.797 120.261 118.600 -0.226 0.000 2.657 9 c HA 0.212 4.785 4.570 0.005 0.000 0.404 9 c C -1.306 172.491 174.090 -0.488 0.000 1.291 9 c CA -0.950 55.059 56.329 -0.533 0.000 2.218 9 c CB 1.017 42.792 42.510 -1.225 0.000 2.687 9 c HN 0.340 nan 8.230 nan 0.000 0.634 10 P HA 0.102 nan 4.420 nan 0.000 0.258 10 P C -1.009 176.295 177.300 0.006 0.000 1.559 10 P CA 0.658 63.693 63.100 -0.108 0.000 0.855 10 P CB -0.411 31.306 31.700 0.028 0.000 1.594 11 Y N -4.824 115.474 120.300 -0.004 0.000 2.641 11 Y HA 0.508 5.061 4.550 0.004 0.000 0.333 11 Y C -0.368 175.491 175.900 -0.068 0.000 1.174 11 Y CA -1.624 56.467 58.100 -0.015 0.000 1.057 11 Y CB 0.074 38.544 38.460 0.016 0.000 1.322 11 Y HN -0.240 nan 8.280 nan 0.000 0.457 12 T N 1.279 115.888 114.554 0.092 0.000 2.919 12 T HA 0.569 4.922 4.350 0.005 0.000 0.302 12 T C -1.005 173.612 174.700 -0.138 0.000 1.031 12 T CA -0.134 61.853 62.100 -0.188 0.000 1.127 12 T CB 0.085 68.698 68.868 -0.424 0.000 0.952 12 T HN 0.692 nan 8.240 nan 0.000 0.540 13 V N 6.273 125.999 119.914 -0.313 0.000 2.531 13 V HA 0.385 4.507 4.120 0.005 0.000 0.301 13 V C -0.377 175.561 176.094 -0.260 0.000 1.034 13 V CA -1.113 61.084 62.300 -0.172 0.000 0.865 13 V CB 1.846 33.448 31.823 -0.369 0.000 0.995 13 V HN 0.886 nan 8.190 nan 0.000 0.424 14 W N 4.103 125.332 121.300 -0.119 0.000 2.433 14 W HA 0.581 5.243 4.660 0.004 0.000 0.331 14 W C 0.568 176.990 176.519 -0.161 0.000 1.110 14 W CA -0.506 56.788 57.345 -0.085 0.000 1.450 14 W CB 1.180 30.674 29.460 0.056 0.000 1.348 14 W HN 0.686 nan 8.180 nan 0.000 0.415 15 A N 3.166 125.983 122.820 -0.004 0.000 2.425 15 A HA 0.683 5.006 4.320 0.005 0.000 0.242 15 A C -0.137 177.443 177.584 -0.007 0.000 1.077 15 A CA -0.010 52.073 52.037 0.077 0.000 0.781 15 A CB 0.561 19.811 19.000 0.416 0.000 1.020 15 A HN 0.660 nan 8.150 nan 0.000 0.494 16 A N 0.466 123.166 122.820 -0.199 0.000 2.539 16 A HA 0.804 5.126 4.320 0.005 0.000 0.296 16 A C -0.384 176.974 177.584 -0.376 0.000 1.073 16 A CA 0.100 51.837 52.037 -0.500 0.000 0.700 16 A CB 1.561 19.657 19.000 -1.507 0.000 1.296 16 A HN 2.004 nan 8.150 nan 0.000 0.405 17 S N 0.092 115.728 115.700 -0.105 0.000 2.562 17 S HA 0.756 5.229 4.470 0.005 0.000 0.274 17 S C -0.772 173.944 174.600 0.193 0.000 1.160 17 S CA 0.293 58.527 58.200 0.057 0.000 0.933 17 S CB 1.210 64.376 63.200 -0.056 0.000 1.100 17 S HN 1.912 nan 8.310 nan 0.000 0.468 18 T N 2.012 116.751 114.554 0.307 0.000 2.903 18 T HA 0.672 5.024 4.350 0.005 0.000 0.299 18 T C -2.546 172.283 174.700 0.215 0.000 1.093 18 T CA -1.555 60.729 62.100 0.306 0.000 1.002 18 T CB 1.957 71.115 68.868 0.483 0.000 1.127 18 T HN 0.352 nan 8.240 nan 0.000 0.488 19 P HA 0.295 nan 4.420 nan 0.000 0.245 19 P C -0.068 177.302 177.300 0.117 0.000 1.212 19 P CA 0.092 63.273 63.100 0.134 0.000 0.774 19 P CB 0.256 32.008 31.700 0.088 0.000 0.999 20 I N -1.416 119.225 120.570 0.118 0.000 2.646 20 I HA 0.493 4.666 4.170 0.005 0.000 0.299 20 I C 1.222 177.399 176.117 0.101 0.000 1.036 20 I CA -0.104 61.256 61.300 0.100 0.000 1.074 20 I CB 2.066 40.115 38.000 0.081 0.000 1.258 20 I HN 0.039 nan 8.210 nan 0.000 0.430 21 G N 3.127 112.005 108.800 0.130 0.000 3.178 21 G HA2 0.084 4.047 3.960 0.005 0.000 0.200 21 G HA3 0.084 4.047 3.960 0.005 0.000 0.200 21 G C 0.630 175.779 174.900 0.415 0.000 1.831 21 G CA -0.024 45.214 45.100 0.230 0.000 1.470 21 G HN 1.635 nan 8.290 nan 0.000 0.591 22 G N -0.472 108.516 108.800 0.314 0.000 3.138 22 G HA2 0.486 4.449 3.960 0.005 0.000 0.247 22 G HA3 0.486 4.449 3.960 0.005 0.000 0.247 22 G C 1.193 176.192 174.900 0.166 0.000 1.642 22 G CA 1.317 46.538 45.100 0.200 0.000 1.087 22 G HN 2.637 nan 8.290 nan 0.000 0.558 23 G N -0.881 107.907 108.800 -0.020 0.000 2.660 23 G HA2 0.819 4.782 3.960 0.005 0.000 0.290 23 G HA3 0.819 4.782 3.960 0.005 0.000 0.290 23 G C -1.486 172.977 174.900 -0.728 0.000 1.432 23 G CA 0.447 45.394 45.100 -0.255 0.000 0.807 23 G HN 1.393 nan 8.290 nan 0.000 0.485 24 R N -0.225 119.848 120.500 -0.712 0.000 2.647 24 R HA 0.352 4.695 4.340 0.005 0.000 0.260 24 R C -0.829 175.212 176.300 -0.432 0.000 1.154 24 R CA -0.748 54.872 56.100 -0.801 0.000 1.029 24 R CB 1.054 30.349 30.300 -1.675 0.000 1.262 24 R HN 0.692 nan 8.270 nan 0.000 0.437 25 R N 4.630 124.917 120.500 -0.356 0.000 2.401 25 R HA 0.363 4.706 4.340 0.005 0.000 0.299 25 R C -0.783 175.261 176.300 -0.427 0.000 1.064 25 R CA 0.026 55.825 56.100 -0.503 0.000 1.000 25 R CB 0.420 30.477 30.300 -0.404 0.000 0.973 25 R HN 0.599 nan 8.270 nan 0.000 0.438 26 L N 4.974 125.926 121.223 -0.453 0.000 2.427 26 L HA 0.317 4.660 4.340 0.005 0.000 0.264 26 L C -0.686 176.012 176.870 -0.287 0.000 0.989 26 L CA -0.960 53.719 54.840 -0.269 0.000 0.865 26 L CB 1.707 43.700 42.059 -0.111 0.000 1.209 26 L HN 0.624 nan 8.230 nan 0.000 0.430 27 D N 2.308 122.565 120.400 -0.238 0.000 2.358 27 D HA 0.115 4.757 4.640 0.005 0.000 0.244 27 D C 0.420 176.640 176.300 -0.134 0.000 1.163 27 D CA -0.319 53.563 54.000 -0.197 0.000 0.945 27 D CB 1.215 41.924 40.800 -0.151 0.000 1.152 27 D HN 0.298 nan 8.370 nan 0.000 0.451 28 R N 0.189 120.618 120.500 -0.118 0.000 2.504 28 R HA 0.116 4.459 4.340 0.005 0.000 0.291 28 R C 0.934 177.198 176.300 -0.061 0.000 0.974 28 R CA 1.212 57.256 56.100 -0.094 0.000 1.077 28 R CB -0.230 30.016 30.300 -0.090 0.000 0.926 28 R HN 0.711 nan 8.270 nan 0.000 0.407 29 G N 2.610 111.385 108.800 -0.042 0.000 2.279 29 G HA2 -0.280 3.683 3.960 0.005 0.000 0.223 29 G HA3 -0.280 3.683 3.960 0.005 0.000 0.223 29 G C 0.164 175.055 174.900 -0.015 0.000 1.015 29 G CA 0.033 45.117 45.100 -0.026 0.000 0.621 29 G HN 0.612 nan 8.290 nan 0.000 0.506 30 Q N 0.847 120.633 119.800 -0.023 0.000 2.454 30 Q HA 0.580 4.922 4.340 0.005 0.000 0.247 30 Q C -0.012 176.007 176.000 0.033 0.000 1.028 30 Q CA 0.895 56.692 55.803 -0.010 0.000 0.910 30 Q CB 0.685 29.397 28.738 -0.044 0.000 1.276 30 Q HN 0.318 nan 8.270 nan 0.000 0.489 31 T N 0.722 115.309 114.554 0.054 0.000 2.901 31 T HA 0.541 4.893 4.350 0.005 0.000 0.293 31 T C -1.905 172.916 174.700 0.202 0.000 1.084 31 T CA -0.572 61.590 62.100 0.104 0.000 1.008 31 T CB 0.991 69.896 68.868 0.062 0.000 1.170 31 T HN 0.578 nan 8.240 nan 0.000 0.509 32 W N 2.311 123.599 121.300 -0.019 0.000 3.216 32 W HA 0.596 5.259 4.660 0.004 0.000 0.335 32 W C -2.132 174.374 176.519 -0.022 0.000 1.077 32 W CA -1.161 56.172 57.345 -0.020 0.000 1.252 32 W CB 0.579 30.030 29.460 -0.016 0.000 1.312 32 W HN 0.486 nan 8.180 nan 0.000 0.446 33 V N 10.030 129.934 119.914 -0.018 0.000 2.384 33 V HA 0.662 4.785 4.120 0.005 0.000 0.287 33 V C -0.294 175.624 176.094 -0.293 0.000 1.020 33 V CA -0.693 61.497 62.300 -0.184 0.000 0.850 33 V CB 0.828 32.610 31.823 -0.069 0.000 0.987 33 V HN 0.457 nan 8.190 nan 0.000 0.436 34 I N 3.880 124.189 120.570 -0.435 0.000 2.750 34 I HA 0.592 4.765 4.170 0.005 0.000 0.308 34 I C -0.755 175.246 176.117 -0.192 0.000 1.016 34 I CA -0.680 60.409 61.300 -0.353 0.000 1.098 34 I CB 2.002 39.682 38.000 -0.534 0.000 1.279 34 I HN 0.707 nan 8.210 nan 0.000 0.454 35 N N 3.588 122.225 118.700 -0.105 0.000 2.417 35 N HA 0.569 5.312 4.740 0.005 0.000 0.274 35 N C -1.375 174.118 175.510 -0.028 0.000 0.987 35 N CA -0.290 52.722 53.050 -0.063 0.000 0.912 35 N CB 1.999 40.465 38.487 -0.035 0.000 1.177 35 N HN 0.887 nan 8.380 nan 0.000 0.490 36 A N 4.879 127.688 122.820 -0.018 0.000 2.277 36 A HA 0.509 4.832 4.320 0.005 0.000 0.318 36 A C -2.461 175.153 177.584 0.050 0.000 1.339 36 A CA -1.483 50.584 52.037 0.051 0.000 0.875 36 A CB 0.731 19.805 19.000 0.123 0.000 1.158 36 A HN 0.498 nan 8.150 nan 0.000 0.514 37 P HA 0.126 nan 4.420 nan 0.000 0.267 37 P C -0.013 177.313 177.300 0.043 0.000 1.200 37 P CA -0.259 62.861 63.100 0.032 0.000 0.772 37 P CB 0.424 32.139 31.700 0.025 0.000 0.855 38 R N 2.320 122.833 120.500 0.021 0.000 2.522 38 R HA 0.355 4.698 4.340 0.005 0.000 0.284 38 R C 1.256 177.562 176.300 0.010 0.000 1.032 38 R CA 1.311 57.421 56.100 0.017 0.000 1.049 38 R CB -1.410 28.886 30.300 -0.007 0.000 0.956 38 R HN 0.791 nan 8.270 nan 0.000 0.422 39 G N 2.054 110.870 108.800 0.026 0.000 2.211 39 G HA2 -0.220 3.743 3.960 0.005 0.000 0.201 39 G HA3 -0.220 3.743 3.960 0.005 0.000 0.201 39 G C -0.186 174.746 174.900 0.053 0.000 0.997 39 G CA 0.083 45.192 45.100 0.015 0.000 0.652 39 G HN 0.699 nan 8.290 nan 0.000 0.500 40 T N 2.663 117.263 114.554 0.077 0.000 2.799 40 T HA 0.506 4.858 4.350 0.005 0.000 0.296 40 T C 0.273 175.010 174.700 0.062 0.000 0.947 40 T CA 0.510 62.659 62.100 0.081 0.000 1.141 40 T CB 1.171 70.122 68.868 0.139 0.000 0.891 40 T HN 0.407 nan 8.240 nan 0.000 0.533 41 K N 2.241 122.663 120.400 0.038 0.000 2.395 41 K HA 0.518 4.840 4.320 0.005 0.000 0.245 41 K C 0.357 176.962 176.600 0.009 0.000 1.017 41 K CA -1.145 55.164 56.287 0.037 0.000 0.852 41 K CB 1.435 33.994 32.500 0.098 0.000 1.311 41 K HN 0.468 nan 8.250 nan 0.000 0.452 42 M N -0.111 119.503 119.600 0.024 0.000 2.393 42 M HA -0.269 4.214 4.480 0.005 0.000 0.201 42 M C -0.304 176.027 176.300 0.052 0.000 0.403 42 M CA 0.467 55.816 55.300 0.082 0.000 0.471 42 M CB -1.666 31.040 32.600 0.176 0.000 1.669 42 M HN 0.706 nan 8.290 nan 0.000 0.864 43 A N 1.547 124.244 122.820 -0.204 0.000 2.302 43 A HA 0.885 5.207 4.320 0.005 0.000 0.285 43 A C 0.409 177.789 177.584 -0.340 0.000 1.105 43 A CA -0.241 51.578 52.037 -0.363 0.000 0.816 43 A CB 0.826 19.241 19.000 -0.974 0.000 1.067 43 A HN 0.619 nan 8.150 nan 0.000 0.489 44 R N -0.806 119.638 120.500 -0.093 0.000 2.629 44 R HA 0.650 4.993 4.340 0.005 0.000 0.266 44 R C -1.493 174.973 176.300 0.277 0.000 1.051 44 R CA -0.655 55.463 56.100 0.030 0.000 0.895 44 R CB 1.172 31.391 30.300 -0.136 0.000 1.246 44 R HN 1.146 nan 8.270 nan 0.000 0.459 45 V N -0.568 119.496 119.914 0.250 0.000 2.823 45 V HA 0.980 5.102 4.120 0.005 0.000 0.312 45 V C -1.175 175.156 176.094 0.394 0.000 1.072 45 V CA -0.630 61.814 62.300 0.240 0.000 0.937 45 V CB 1.312 33.142 31.823 0.011 0.000 1.013 45 V HN 1.074 nan 8.190 nan 0.000 0.430 46 W N 1.649 123.042 121.300 0.156 0.000 2.895 46 W HA 0.899 5.561 4.660 0.004 0.000 0.377 46 W C -0.519 176.189 176.519 0.316 0.000 1.191 46 W CA -0.508 56.963 57.345 0.210 0.000 1.179 46 W CB 0.850 30.354 29.460 0.074 0.000 1.469 46 W HN 0.999 nan 8.180 nan 0.000 0.577 47 G N 1.115 110.105 108.800 0.317 0.000 2.452 47 G HA2 0.743 4.706 3.960 0.005 0.000 0.324 47 G HA3 0.743 4.706 3.960 0.005 0.000 0.324 47 G C -1.539 173.403 174.900 0.070 0.000 1.214 47 G CA -1.385 43.624 45.100 -0.152 0.000 0.947 47 G HN 0.510 nan 8.290 nan 0.000 0.478 48 R N 0.404 120.936 120.500 0.054 0.000 2.562 48 R HA 0.608 4.951 4.340 0.005 0.000 0.298 48 R C -0.075 176.325 176.300 0.166 0.000 0.961 48 R CA -0.672 55.518 56.100 0.149 0.000 0.881 48 R CB 1.976 32.372 30.300 0.161 0.000 1.159 48 R HN 0.665 nan 8.270 nan 0.000 0.450 49 T N -0.402 114.193 114.554 0.069 0.000 2.925 49 T HA 0.262 4.615 4.350 0.005 0.000 0.285 49 T C 0.087 174.728 174.700 -0.100 0.000 1.021 49 T CA -0.973 61.165 62.100 0.064 0.000 1.042 49 T CB 0.936 69.787 68.868 -0.029 0.000 1.037 49 T HN 0.621 nan 8.240 nan 0.000 0.481 50 N N -0.057 118.603 118.700 -0.067 0.000 2.642 50 N HA -0.147 4.596 4.740 0.005 0.000 0.269 50 N C -0.576 174.593 175.510 -0.569 0.000 1.073 50 N CA 0.227 53.139 53.050 -0.229 0.000 0.748 50 N CB -1.713 36.680 38.487 -0.157 0.000 0.894 50 N HN 0.740 nan 8.380 nan 0.000 0.548 51 c N 1.430 119.286 118.600 -1.240 0.000 2.370 51 c HA 0.415 4.987 4.570 0.005 0.000 0.354 51 c C 0.830 174.228 174.090 -1.153 0.000 1.218 51 c CA -0.869 54.535 56.329 -1.543 0.000 2.154 51 c CB 0.855 41.783 42.510 -2.637 0.000 2.391 51 c HN 0.583 nan 8.230 nan 0.000 0.540 52 N N 2.448 120.586 118.700 -0.936 0.000 2.841 52 N HA 0.234 4.977 4.740 0.005 0.000 0.257 52 N C -1.441 173.820 175.510 -0.414 0.000 1.396 52 N CA -0.289 52.467 53.050 -0.489 0.000 0.823 52 N CB 0.233 38.545 38.487 -0.291 0.000 1.162 52 N HN 0.321 nan 8.380 nan 0.000 0.503 53 F N 1.729 121.597 119.950 -0.137 0.000 2.396 53 F HA 0.282 4.812 4.527 0.005 0.000 0.343 53 F C 1.235 177.024 175.800 -0.019 0.000 1.104 53 F CA -0.852 57.104 58.000 -0.073 0.000 1.161 53 F CB 0.795 39.768 39.000 -0.045 0.000 1.146 53 F HN 0.363 nan 8.300 nan 0.000 0.522 54 N N 1.267 120.080 118.700 0.188 0.000 2.366 54 N HA 0.367 5.110 4.740 0.005 0.000 0.277 54 N C 0.726 176.291 175.510 0.092 0.000 1.275 54 N CA -0.124 52.987 53.050 0.102 0.000 0.964 54 N CB 0.064 38.589 38.487 0.063 0.000 1.167 54 N HN 0.556 nan 8.380 nan 0.000 0.568 55 A N -1.301 121.552 122.820 0.055 0.000 2.125 55 A HA 0.076 4.399 4.320 0.005 0.000 0.219 55 A C 1.798 179.391 177.584 0.016 0.000 1.156 55 A CA 1.490 53.547 52.037 0.035 0.000 0.671 55 A CB -1.323 17.691 19.000 0.023 0.000 0.794 55 A HN 0.834 nan 8.150 nan 0.000 0.459 56 A N -1.602 121.228 122.820 0.017 0.000 2.307 56 A HA 0.441 4.764 4.320 0.005 0.000 0.218 56 A C 1.597 179.164 177.584 -0.029 0.000 1.228 56 A CA 0.947 52.982 52.037 -0.003 0.000 0.857 56 A CB -0.910 18.092 19.000 0.004 0.000 0.897 56 A HN 1.815 nan 8.150 nan 0.000 0.495 57 G N -0.389 108.390 108.800 -0.036 0.000 2.198 57 G HA2 -0.229 3.734 3.960 0.005 0.000 0.257 57 G HA3 -0.229 3.734 3.960 0.005 0.000 0.257 57 G C 0.055 174.848 174.900 -0.177 0.000 1.042 57 G CA 0.343 45.346 45.100 -0.162 0.000 0.791 57 G HN 0.623 nan 8.290 nan 0.000 0.502 58 R N -0.993 119.543 120.500 0.060 0.000 2.795 58 R HA 0.766 5.109 4.340 0.005 0.000 0.275 58 R C 0.398 176.910 176.300 0.353 0.000 0.981 58 R CA -0.116 56.096 56.100 0.186 0.000 0.917 58 R CB 2.161 32.509 30.300 0.080 0.000 1.202 58 R HN 1.061 nan 8.270 nan 0.000 0.469 59 G N 0.011 109.012 108.800 0.334 0.000 2.367 59 G HA2 0.104 4.066 3.960 0.005 0.000 0.272 59 G HA3 0.104 4.066 3.960 0.005 0.000 0.272 59 G C -1.469 173.384 174.900 -0.078 0.000 1.271 59 G CA -0.377 44.756 45.100 0.055 0.000 0.893 59 G HN 0.497 nan 8.290 nan 0.000 0.485 60 T N -1.622 112.746 114.554 -0.309 0.000 2.916 60 T HA 0.616 4.969 4.350 0.005 0.000 0.292 60 T C -1.286 173.113 174.700 -0.501 0.000 1.064 60 T CA -0.165 61.763 62.100 -0.287 0.000 1.011 60 T CB 1.534 70.298 68.868 -0.173 0.000 1.152 60 T HN 1.101 nan 8.240 nan 0.000 0.510 61 c N 2.297 120.692 118.600 -0.342 0.000 2.626 61 c HA 0.481 5.054 4.570 0.005 0.000 0.310 61 c C 1.624 175.591 174.090 -0.206 0.000 1.191 61 c CA -0.485 55.621 56.329 -0.372 0.000 1.517 61 c CB 1.695 44.035 42.510 -0.282 0.000 2.102 61 c HN 1.136 nan 8.230 nan 0.000 0.479 62 Q N 1.118 120.797 119.800 -0.201 0.000 2.079 62 Q HA -0.044 4.298 4.340 0.005 0.000 0.200 62 Q C 0.582 176.541 176.000 -0.068 0.000 0.974 62 Q CA 1.685 57.414 55.803 -0.123 0.000 0.840 62 Q CB 0.269 28.934 28.738 -0.120 0.000 0.898 62 Q HN 0.906 nan 8.270 nan 0.000 0.430 63 T N -5.346 109.183 114.554 -0.042 0.000 2.909 63 T HA 0.560 4.913 4.350 0.005 0.000 0.299 63 T C 0.442 175.194 174.700 0.087 0.000 1.073 63 T CA -0.238 61.868 62.100 0.010 0.000 0.999 63 T CB 1.773 70.648 68.868 0.011 0.000 1.098 63 T HN 0.360 nan 8.240 nan 0.000 0.477 64 G N 1.447 110.315 108.800 0.115 0.000 2.155 64 G HA2 -0.234 3.729 3.960 0.005 0.000 0.257 64 G HA3 -0.234 3.729 3.960 0.005 0.000 0.257 64 G C -0.050 175.083 174.900 0.389 0.000 0.983 64 G CA 0.276 45.545 45.100 0.281 0.000 0.676 64 G HN 1.200 nan 8.290 nan 0.000 0.528 65 D N 0.352 120.866 120.400 0.190 0.000 2.458 65 D HA 0.210 4.853 4.640 0.005 0.000 0.243 65 D C 1.222 177.660 176.300 0.231 0.000 1.146 65 D CA 0.757 54.864 54.000 0.178 0.000 0.877 65 D CB 0.455 41.291 40.800 0.059 0.000 1.176 65 D HN 0.678 nan 8.370 nan 0.000 0.461 66 c N 2.295 121.070 118.600 0.292 0.000 2.683 66 c HA 0.706 5.279 4.570 0.005 0.000 0.371 66 c C 1.064 175.266 174.090 0.186 0.000 1.330 66 c CA -0.208 56.295 56.329 0.291 0.000 1.664 66 c CB -0.794 41.986 42.510 0.450 0.000 2.051 66 c HN 0.748 nan 8.230 nan 0.000 0.544 67 G N 0.780 109.659 108.800 0.130 0.000 2.225 67 G HA2 0.266 4.229 3.960 0.005 0.000 0.264 67 G HA3 0.266 4.229 3.960 0.005 0.000 0.264 67 G C 1.053 176.010 174.900 0.094 0.000 1.060 67 G CA 0.440 45.594 45.100 0.090 0.000 0.833 67 G HN 2.547 nan 8.290 nan 0.000 0.498 68 G N -2.758 106.113 108.800 0.118 0.000 2.203 68 G HA2 0.105 4.068 3.960 0.005 0.000 0.263 68 G HA3 0.105 4.068 3.960 0.005 0.000 0.263 68 G C 0.827 175.853 174.900 0.210 0.000 1.012 68 G CA 1.425 46.615 45.100 0.150 0.000 0.749 68 G HN 2.398 nan 8.290 nan 0.000 0.512 69 V N -3.341 116.674 119.914 0.167 0.000 2.823 69 V HA 0.820 4.943 4.120 0.005 0.000 0.312 69 V C 1.269 177.244 176.094 -0.198 0.000 1.072 69 V CA -0.392 61.901 62.300 -0.011 0.000 0.937 69 V CB 1.809 33.620 31.823 -0.020 0.000 1.013 69 V HN 0.512 nan 8.190 nan 0.000 0.430 70 L N 1.975 122.793 121.223 -0.674 0.000 2.044 70 L HA 0.152 4.495 4.340 0.005 0.000 0.205 70 L C 1.672 178.366 176.870 -0.294 0.000 1.075 70 L CA 1.756 56.126 54.840 -0.784 0.000 0.747 70 L CB -0.543 40.954 42.059 -0.936 0.000 0.903 70 L HN 0.841 nan 8.230 nan 0.000 0.435 71 Q N 1.152 120.823 119.800 -0.215 0.000 2.815 71 Q HA 0.089 4.432 4.340 0.005 0.000 0.235 71 Q C -0.309 175.685 176.000 -0.011 0.000 1.354 71 Q CA -0.112 55.634 55.803 -0.095 0.000 0.953 71 Q CB -0.852 27.843 28.738 -0.073 0.000 1.613 71 Q HN 0.379 nan 8.270 nan 0.000 0.572 72 c N 1.118 119.733 118.600 0.025 0.000 2.465 72 c HA -0.019 4.554 4.570 0.005 0.000 0.402 72 c C 1.926 176.112 174.090 0.159 0.000 1.448 72 c CA 0.237 56.644 56.329 0.129 0.000 1.589 72 c CB -0.366 42.249 42.510 0.175 0.000 2.535 72 c HN 0.682 nan 8.230 nan 0.000 0.600 73 T N 1.321 115.972 114.554 0.162 0.000 2.999 73 T HA 0.236 4.589 4.350 0.005 0.000 0.247 73 T C 0.929 175.712 174.700 0.139 0.000 1.012 73 T CA 0.856 63.031 62.100 0.125 0.000 1.048 73 T CB 0.299 69.207 68.868 0.068 0.000 1.020 73 T HN 0.886 nan 8.240 nan 0.000 0.478 74 G N -0.622 108.282 108.800 0.173 0.000 2.788 74 G HA2 0.514 4.477 3.960 0.005 0.000 0.293 74 G HA3 0.514 4.477 3.960 0.005 0.000 0.293 74 G C -1.150 173.956 174.900 0.344 0.000 1.305 74 G CA -0.774 44.395 45.100 0.114 0.000 1.005 74 G HN 0.083 nan 8.290 nan 0.000 0.496 75 W N -0.447 120.871 121.300 0.030 0.000 2.089 75 W HA 0.490 5.154 4.660 0.006 0.000 0.355 75 W C 0.891 177.308 176.519 -0.170 0.000 1.305 75 W CA -0.318 56.922 57.345 -0.175 0.000 1.281 75 W CB 0.106 29.418 29.460 -0.248 0.000 1.183 75 W HN 0.622 nan 8.180 nan 0.000 0.604 76 G N 0.700 109.318 108.800 -0.303 0.000 2.488 76 G HA2 0.399 4.362 3.960 0.005 0.000 0.318 76 G HA3 0.399 4.362 3.960 0.005 0.000 0.318 76 G C -1.013 173.811 174.900 -0.127 0.000 1.188 76 G CA -0.908 44.125 45.100 -0.112 0.000 0.944 76 G HN 0.309 nan 8.290 nan 0.000 0.495 77 K N 1.133 121.521 120.400 -0.019 0.000 2.276 77 K HA 0.303 4.626 4.320 0.005 0.000 0.283 77 K C -2.298 174.264 176.600 -0.063 0.000 1.044 77 K CA -1.287 54.981 56.287 -0.032 0.000 0.944 77 K CB 0.949 33.450 32.500 0.001 0.000 1.012 77 K HN 0.093 nan 8.250 nan 0.000 0.472 78 P HA 0.047 nan 4.420 nan 0.000 0.270 78 P C -2.576 174.698 177.300 -0.044 0.000 1.223 78 P CA -0.947 62.105 63.100 -0.080 0.000 0.785 78 P CB 0.261 31.911 31.700 -0.082 0.000 0.923 79 P HA 0.236 nan 4.420 nan 0.000 0.290 79 P C -1.371 175.913 177.300 -0.025 0.000 1.276 79 P CA -0.312 62.778 63.100 -0.017 0.000 0.808 79 P CB 0.705 32.436 31.700 0.051 0.000 0.966 80 N N -0.100 118.560 118.700 -0.066 0.000 2.519 80 N HA 0.146 4.889 4.740 0.005 0.000 0.291 80 N C -0.934 174.541 175.510 -0.058 0.000 1.107 80 N CA -0.585 52.432 53.050 -0.054 0.000 0.904 80 N CB 0.278 38.705 38.487 -0.101 0.000 1.500 80 N HN 0.028 nan 8.380 nan 0.000 0.510 81 T N 2.674 117.211 114.554 -0.029 0.000 2.902 81 T HA 0.249 4.602 4.350 0.005 0.000 0.301 81 T C 0.237 174.978 174.700 0.068 0.000 1.012 81 T CA 0.037 62.143 62.100 0.010 0.000 1.151 81 T CB 0.017 68.859 68.868 -0.044 0.000 0.946 81 T HN 0.372 nan 8.240 nan 0.000 0.542 82 L N 2.033 123.271 121.223 0.025 0.000 2.346 82 L HA 0.707 5.050 4.340 0.005 0.000 0.274 82 L C 0.114 176.978 176.870 -0.010 0.000 1.007 82 L CA -1.311 53.529 54.840 -0.000 0.000 0.818 82 L CB 1.716 43.695 42.059 -0.134 0.000 1.284 82 L HN 0.647 nan 8.230 nan 0.000 0.424 83 A N 2.654 125.416 122.820 -0.096 0.000 2.322 83 A HA 0.554 4.877 4.320 0.005 0.000 0.327 83 A C -0.429 177.102 177.584 -0.088 0.000 1.394 83 A CA -0.486 51.329 52.037 -0.370 0.000 0.921 83 A CB 0.149 18.550 19.000 -0.997 0.000 1.153 83 A HN 0.759 nan 8.150 nan 0.000 0.523 84 E N 1.377 121.689 120.200 0.187 0.000 2.204 84 E HA 0.597 4.949 4.350 0.005 0.000 0.276 84 E C -1.206 175.666 176.600 0.454 0.000 0.974 84 E CA -0.510 55.998 56.400 0.178 0.000 0.815 84 E CB 1.752 31.472 29.700 0.032 0.000 1.119 84 E HN 0.733 nan 8.360 nan 0.000 0.393 85 Y N -0.831 119.593 120.300 0.207 0.000 2.656 85 Y HA 0.751 5.303 4.550 0.004 0.000 0.334 85 Y C -1.867 174.122 175.900 0.148 0.000 1.179 85 Y CA -1.308 56.923 58.100 0.218 0.000 1.050 85 Y CB 1.198 39.726 38.460 0.114 0.000 1.308 85 Y HN 0.502 nan 8.280 nan 0.000 0.456 86 A N 2.580 125.569 122.820 0.282 0.000 2.456 86 A HA 0.644 4.967 4.320 0.005 0.000 0.288 86 A C -1.983 175.746 177.584 0.242 0.000 1.042 86 A CA -0.802 51.355 52.037 0.199 0.000 0.738 86 A CB 0.840 19.979 19.000 0.231 0.000 1.266 86 A HN 0.817 nan 8.150 nan 0.000 0.407 87 L N 2.565 123.911 121.223 0.205 0.000 2.352 87 L HA 0.282 4.625 4.340 0.005 0.000 0.272 87 L C -0.214 176.706 176.870 0.083 0.000 1.109 87 L CA -0.643 54.264 54.840 0.112 0.000 0.952 87 L CB 0.382 42.512 42.059 0.118 0.000 1.314 87 L HN 0.724 nan 8.230 nan 0.000 0.427 88 D N 1.752 122.197 120.400 0.075 0.000 2.390 88 D HA 0.081 4.724 4.640 0.005 0.000 0.249 88 D C 0.831 177.166 176.300 0.058 0.000 1.144 88 D CA 0.002 54.087 54.000 0.141 0.000 0.880 88 D CB 1.325 42.309 40.800 0.307 0.000 1.182 88 D HN 0.442 nan 8.370 nan 0.000 0.451 89 Q N 2.441 122.237 119.800 -0.007 0.000 2.396 89 Q HA 0.150 4.493 4.340 0.005 0.000 0.209 89 Q C 1.285 177.223 176.000 -0.104 0.000 0.906 89 Q CA 0.490 56.229 55.803 -0.107 0.000 0.927 89 Q CB -0.172 28.436 28.738 -0.217 0.000 1.069 89 Q HN 0.464 nan 8.270 nan 0.000 0.523 90 F N 1.372 121.367 119.950 0.074 0.000 2.206 90 F HA -0.080 4.450 4.527 0.005 0.000 0.298 90 F C 2.273 178.121 175.800 0.080 0.000 1.090 90 F CA 1.403 59.448 58.000 0.074 0.000 1.323 90 F CB -0.197 38.855 39.000 0.086 0.000 1.028 90 F HN 0.227 nan 8.300 nan 0.000 0.492 91 S N -1.581 114.292 115.700 0.287 0.000 2.497 91 S HA 0.369 4.842 4.470 0.005 0.000 0.218 91 S C 1.784 176.446 174.600 0.105 0.000 1.023 91 S CA 0.408 58.733 58.200 0.208 0.000 0.913 91 S CB 0.259 63.636 63.200 0.295 0.000 0.800 91 S HN 0.511 nan 8.310 nan 0.000 0.505 92 G N 1.109 109.944 108.800 0.058 0.000 2.143 92 G HA2 -0.199 3.764 3.960 0.005 0.000 0.249 92 G HA3 -0.199 3.764 3.960 0.005 0.000 0.249 92 G C -0.139 174.735 174.900 -0.044 0.000 0.981 92 G CA 0.515 45.620 45.100 0.007 0.000 0.665 92 G HN 0.543 nan 8.290 nan 0.000 0.528 93 L N -0.257 120.892 121.223 -0.124 0.000 2.313 93 L HA 0.671 5.014 4.340 0.005 0.000 0.268 93 L C -0.737 175.822 176.870 -0.519 0.000 1.010 93 L CA -1.135 53.511 54.840 -0.324 0.000 0.814 93 L CB 1.500 43.287 42.059 -0.453 0.000 1.304 93 L HN -0.110 nan 8.230 nan 0.000 0.441 94 D N 1.362 121.510 120.400 -0.421 0.000 2.441 94 D HA 0.383 5.026 4.640 0.005 0.000 0.231 94 D C -1.011 175.235 176.300 -0.091 0.000 1.073 94 D CA 0.067 53.941 54.000 -0.210 0.000 0.850 94 D CB 0.932 41.758 40.800 0.043 0.000 1.062 94 D HN 0.089 nan 8.370 nan 0.000 0.524 95 F N 3.502 123.643 119.950 0.318 0.000 2.404 95 F HA 0.507 5.037 4.527 0.004 0.000 0.354 95 F C 0.383 176.433 175.800 0.416 0.000 1.122 95 F CA -1.016 57.172 58.000 0.314 0.000 1.080 95 F CB 1.050 40.160 39.000 0.182 0.000 1.131 95 F HN 0.263 nan 8.300 nan 0.000 0.471 96 W N 2.648 124.109 121.300 0.268 0.000 3.039 96 W HA 0.737 5.400 4.660 0.005 0.000 0.354 96 W C -1.778 174.914 176.519 0.288 0.000 1.206 96 W CA -1.570 55.906 57.345 0.219 0.000 1.134 96 W CB 1.137 30.571 29.460 -0.043 0.000 1.493 96 W HN 0.604 nan 8.180 nan 0.000 0.591 97 D N -1.366 119.321 120.400 0.480 0.000 2.913 97 D HA 0.439 5.081 4.640 0.005 0.000 0.293 97 D C -2.078 174.514 176.300 0.486 0.000 1.238 97 D CA -0.765 53.431 54.000 0.326 0.000 0.738 97 D CB 1.038 42.081 40.800 0.404 0.000 1.254 97 D HN 0.322 nan 8.370 nan 0.000 0.429 98 I N 0.678 121.454 120.570 0.343 0.000 2.378 98 I HA 0.506 4.678 4.170 0.005 0.000 0.291 98 I C -0.571 175.687 176.117 0.235 0.000 0.992 98 I CA -0.665 60.807 61.300 0.288 0.000 1.154 98 I CB 1.749 39.889 38.000 0.232 0.000 1.315 98 I HN 0.409 nan 8.210 nan 0.000 0.448 99 S N 6.149 121.938 115.700 0.147 0.000 2.503 99 S HA 0.617 5.090 4.470 0.005 0.000 0.301 99 S C 0.165 174.790 174.600 0.042 0.000 1.087 99 S CA -0.572 57.687 58.200 0.099 0.000 1.042 99 S CB 1.166 64.342 63.200 -0.041 0.000 1.043 99 S HN 0.598 nan 8.310 nan 0.000 0.489 100 L N 4.594 125.831 121.223 0.022 0.000 2.959 100 L HA 0.252 4.595 4.340 0.005 0.000 0.259 100 L C 1.217 177.950 176.870 -0.229 0.000 1.185 100 L CA -0.004 54.775 54.840 -0.102 0.000 0.998 100 L CB 0.421 42.413 42.059 -0.112 0.000 1.337 100 L HN 0.501 nan 8.230 nan 0.000 0.555 101 V N -0.427 119.418 119.914 -0.115 0.000 2.720 101 V HA -0.213 3.909 4.120 0.005 0.000 0.256 101 V C 1.010 177.022 176.094 -0.136 0.000 1.082 101 V CA 1.700 63.941 62.300 -0.097 0.000 1.101 101 V CB -0.286 31.498 31.823 -0.064 0.000 0.693 101 V HN 0.377 nan 8.190 nan 0.000 0.479 102 D N -0.492 119.809 120.400 -0.166 0.000 2.463 102 D HA 0.451 5.094 4.640 0.005 0.000 0.224 102 D C 0.743 176.956 176.300 -0.145 0.000 1.174 102 D CA 0.971 54.874 54.000 -0.162 0.000 0.829 102 D CB 0.467 41.139 40.800 -0.212 0.000 0.993 102 D HN 0.458 nan 8.370 nan 0.000 0.497 103 G N 0.555 109.243 108.800 -0.188 0.000 2.728 103 G HA2 -0.136 3.826 3.960 0.005 0.000 0.294 103 G HA3 -0.136 3.826 3.960 0.005 0.000 0.294 103 G C -0.919 174.010 174.900 0.049 0.000 1.342 103 G CA -0.688 44.343 45.100 -0.114 0.000 0.866 103 G HN 0.182 nan 8.290 nan 0.000 0.534 104 F N 1.223 121.215 119.950 0.070 0.000 2.565 104 F HA 0.694 5.225 4.527 0.007 0.000 0.313 104 F C 0.817 176.713 175.800 0.160 0.000 1.091 104 F CA -0.103 57.994 58.000 0.160 0.000 0.915 104 F CB 1.697 40.887 39.000 0.317 0.000 1.208 104 F HN 0.787 nan 8.300 nan 0.000 0.453 105 N N 3.686 122.038 118.700 -0.580 0.000 2.297 105 N HA 0.308 5.051 4.740 0.005 0.000 0.247 105 N C -0.907 174.277 175.510 -0.542 0.000 1.138 105 N CA -0.249 52.606 53.050 -0.325 0.000 0.813 105 N CB 0.965 39.395 38.487 -0.095 0.000 1.496 105 N HN 0.384 nan 8.380 nan 0.000 0.480 106 I N 1.746 121.873 120.570 -0.739 0.000 2.582 106 I HA 0.448 4.621 4.170 0.005 0.000 0.292 106 I C -2.666 173.283 176.117 -0.280 0.000 1.066 106 I CA -2.603 58.516 61.300 -0.303 0.000 1.053 106 I CB 2.735 40.766 38.000 0.052 0.000 1.241 106 I HN -0.080 nan 8.210 nan 0.000 0.421 107 P HA 0.312 nan 4.420 nan 0.000 0.274 107 P C -1.245 176.216 177.300 0.269 0.000 1.231 107 P CA -0.247 63.077 63.100 0.374 0.000 0.790 107 P CB 1.238 33.182 31.700 0.408 0.000 0.951 108 M N -0.747 119.000 119.600 0.244 0.000 2.880 108 M HA 0.633 5.116 4.480 0.005 0.000 0.269 108 M C -1.484 174.918 176.300 0.170 0.000 1.248 108 M CA -0.576 54.808 55.300 0.141 0.000 0.821 108 M CB 1.864 34.482 32.600 0.030 0.000 1.650 108 M HN -0.022 nan 8.290 nan 0.000 0.479 109 T N 1.742 116.364 114.554 0.113 0.000 2.848 109 T HA 0.700 5.053 4.350 0.005 0.000 0.285 109 T C -2.097 172.713 174.700 0.182 0.000 0.995 109 T CA -0.271 61.951 62.100 0.204 0.000 0.970 109 T CB 1.291 70.316 68.868 0.261 0.000 0.976 109 T HN 0.484 nan 8.240 nan 0.000 0.441 110 F N 3.672 123.610 119.950 -0.019 0.000 2.513 110 F HA 0.749 5.278 4.527 0.004 0.000 0.358 110 F C -0.674 175.145 175.800 0.031 0.000 1.118 110 F CA -1.778 56.228 58.000 0.010 0.000 1.037 110 F CB 0.309 39.378 39.000 0.115 0.000 1.276 110 F HN 0.675 nan 8.300 nan 0.000 0.446 111 A N 7.853 130.704 122.820 0.052 0.000 2.435 111 A HA 0.892 5.215 4.320 0.005 0.000 0.304 111 A C -3.058 174.350 177.584 -0.294 0.000 1.064 111 A CA -1.660 50.291 52.037 -0.144 0.000 0.727 111 A CB 2.288 21.263 19.000 -0.042 0.000 1.284 111 A HN 0.381 nan 8.150 nan 0.000 0.415 112 P HA 0.201 nan 4.420 nan 0.000 0.282 112 P C 0.825 177.896 177.300 -0.381 0.000 1.249 112 P CA -0.011 62.707 63.100 -0.637 0.000 0.806 112 P CB 1.355 32.694 31.700 -0.602 0.000 0.984 113 T N -0.903 113.405 114.554 -0.411 0.000 2.867 113 T HA -0.087 4.266 4.350 0.005 0.000 0.268 113 T C 0.599 175.186 174.700 -0.189 0.000 1.057 113 T CA 0.966 62.919 62.100 -0.244 0.000 1.136 113 T CB -0.859 67.873 68.868 -0.227 0.000 0.874 113 T HN 0.454 nan 8.240 nan 0.000 0.466 114 N N 3.207 121.770 118.700 -0.229 0.000 2.800 114 N HA 0.312 5.055 4.740 0.005 0.000 0.240 114 N C -2.907 172.538 175.510 -0.108 0.000 1.096 114 N CA -1.569 51.394 53.050 -0.146 0.000 0.877 114 N CB 1.651 40.051 38.487 -0.146 0.000 1.138 114 N HN 0.403 nan 8.380 nan 0.000 0.509 115 P HA 0.189 nan 4.420 nan 0.000 0.274 115 P C -0.375 176.948 177.300 0.038 0.000 1.246 115 P CA -0.026 63.090 63.100 0.027 0.000 0.795 115 P CB 1.598 33.340 31.700 0.070 0.000 1.006 116 S N -0.575 115.174 115.700 0.080 0.000 3.576 116 S HA 0.585 5.058 4.470 0.005 0.000 0.321 116 S C 0.481 175.124 174.600 0.072 0.000 1.174 116 S CA -0.512 57.723 58.200 0.059 0.000 1.102 116 S CB -0.429 62.798 63.200 0.045 0.000 1.467 116 S HN 0.579 nan 8.310 nan 0.000 0.701 117 G N 0.513 109.348 108.800 0.058 0.000 2.257 117 G HA2 0.352 4.315 3.960 0.005 0.000 0.235 117 G HA3 0.352 4.315 3.960 0.005 0.000 0.235 117 G C 1.305 176.244 174.900 0.066 0.000 1.225 117 G CA 0.038 45.165 45.100 0.045 0.000 0.878 117 G HN 1.537 nan 8.290 nan 0.000 0.505 118 G N 2.260 111.063 108.800 0.005 0.000 3.224 118 G HA2 -0.390 3.573 3.960 0.005 0.000 0.244 118 G HA3 -0.390 3.573 3.960 0.005 0.000 0.244 118 G C 1.682 176.665 174.900 0.138 0.000 1.059 118 G CA 1.440 46.522 45.100 -0.030 0.000 0.715 118 G HN 0.596 nan 8.290 nan 0.000 0.689 119 K N -0.698 119.794 120.400 0.154 0.000 2.459 119 K HA 0.128 4.451 4.320 0.005 0.000 0.193 119 K C 0.659 177.514 176.600 0.425 0.000 1.030 119 K CA 0.148 56.549 56.287 0.190 0.000 1.026 119 K CB -0.247 32.262 32.500 0.015 0.000 0.809 119 K HN 0.332 nan 8.250 nan 0.000 0.504 120 c N 3.416 122.276 118.600 0.435 0.000 3.003 120 c HA 0.361 4.934 4.570 0.005 0.000 0.241 120 c C -0.684 173.682 174.090 0.460 0.000 1.224 120 c CA -0.536 56.088 56.329 0.492 0.000 1.560 120 c CB -1.332 41.378 42.510 0.334 0.000 1.768 120 c HN 0.558 nan 8.230 nan 0.000 0.440 121 H N 1.154 120.406 119.070 0.304 0.000 2.990 121 H HA 0.695 5.253 4.556 0.004 0.000 0.343 121 H C -0.410 174.990 175.328 0.120 0.000 1.270 121 H CA -0.265 55.879 56.048 0.159 0.000 1.118 121 H CB 1.091 30.913 29.762 0.101 0.000 1.861 121 H HN 0.470 nan 8.280 nan 0.000 0.544 122 A N 1.361 124.126 122.820 -0.093 0.000 2.498 122 A HA 0.460 4.783 4.320 0.005 0.000 0.239 122 A C 0.575 177.765 177.584 -0.657 0.000 1.068 122 A CA 0.239 52.131 52.037 -0.242 0.000 0.766 122 A CB -0.698 18.270 19.000 -0.053 0.000 1.003 122 A HN 0.674 nan 8.150 nan 0.000 0.497 123 I N -0.766 119.358 120.570 -0.743 0.000 2.865 123 I HA 0.855 5.027 4.170 0.005 0.000 0.302 123 I C -0.924 174.715 176.117 -0.796 0.000 1.140 123 I CA -1.077 59.708 61.300 -0.859 0.000 1.021 123 I CB 2.411 39.915 38.000 -0.827 0.000 1.233 123 I HN 0.794 nan 8.210 nan 0.000 0.427 124 H N 2.467 121.534 119.070 -0.005 0.000 2.990 124 H HA 0.663 5.222 4.556 0.005 0.000 0.343 124 H C -1.490 173.894 175.328 0.092 0.000 1.270 124 H CA -0.991 55.097 56.048 0.065 0.000 1.118 124 H CB 1.865 31.666 29.762 0.065 0.000 1.861 124 H HN 0.821 nan 8.280 nan 0.000 0.544 125 c N 2.452 121.222 118.600 0.283 0.000 2.949 125 c HA 0.464 5.037 4.570 0.005 0.000 0.306 125 c C 0.668 174.939 174.090 0.303 0.000 1.045 125 c CA 0.321 56.808 56.329 0.262 0.000 1.414 125 c CB -0.993 41.704 42.510 0.311 0.000 1.854 125 c HN 1.000 nan 8.230 nan 0.000 0.487 126 T N 0.882 115.559 114.554 0.205 0.000 3.091 126 T HA 0.458 4.811 4.350 0.005 0.000 0.277 126 T C 0.788 175.551 174.700 0.106 0.000 0.996 126 T CA 0.498 62.710 62.100 0.186 0.000 0.897 126 T CB 0.164 69.106 68.868 0.123 0.000 1.109 126 T HN 1.007 nan 8.240 nan 0.000 0.534 127 A N 1.954 124.788 122.820 0.023 0.000 2.429 127 A HA 0.283 4.606 4.320 0.005 0.000 0.242 127 A C 0.721 178.255 177.584 -0.084 0.000 1.088 127 A CA -0.346 51.657 52.037 -0.056 0.000 0.784 127 A CB -0.271 18.647 19.000 -0.138 0.000 1.038 127 A HN 0.589 nan 8.150 nan 0.000 0.501 128 N N 1.385 120.048 118.700 -0.060 0.000 3.193 128 N HA 0.079 4.822 4.740 0.005 0.000 0.312 128 N C 0.760 176.215 175.510 -0.093 0.000 1.261 128 N CA -0.255 52.781 53.050 -0.024 0.000 1.208 128 N CB -0.378 38.118 38.487 0.017 0.000 1.471 128 N HN 0.661 nan 8.380 nan 0.000 0.548 129 I N 0.861 121.249 120.570 -0.303 0.000 2.226 129 I HA -0.309 3.863 4.170 0.005 0.000 0.245 129 I C 1.854 177.957 176.117 -0.023 0.000 1.100 129 I CA 1.261 62.363 61.300 -0.330 0.000 1.374 129 I CB -0.218 37.232 38.000 -0.918 0.000 1.057 129 I HN 0.524 nan 8.210 nan 0.000 0.413 130 N N 0.319 119.053 118.700 0.057 0.000 2.166 130 N HA -0.130 4.613 4.740 0.005 0.000 0.186 130 N C 1.909 177.484 175.510 0.109 0.000 1.019 130 N CA 1.085 54.244 53.050 0.183 0.000 0.856 130 N CB -0.216 38.441 38.487 0.283 0.000 0.993 130 N HN 0.382 nan 8.380 nan 0.000 0.426 131 G N 0.714 109.567 108.800 0.089 0.000 2.464 131 G HA2 -0.153 3.810 3.960 0.005 0.000 0.217 131 G HA3 -0.153 3.810 3.960 0.005 0.000 0.217 131 G C 1.077 176.013 174.900 0.062 0.000 1.138 131 G CA 0.370 45.510 45.100 0.067 0.000 0.793 131 G HN 0.376 nan 8.290 nan 0.000 0.539 132 E N -0.860 119.396 120.200 0.092 0.000 2.476 132 E HA 0.111 4.464 4.350 0.005 0.000 0.199 132 E C 0.565 177.224 176.600 0.098 0.000 1.021 132 E CA -0.574 55.903 56.400 0.128 0.000 0.907 132 E CB 0.319 30.122 29.700 0.171 0.000 0.974 132 E HN 0.205 nan 8.360 nan 0.000 0.489 133 c N 3.533 122.145 118.600 0.020 0.000 2.465 133 c HA 0.015 4.588 4.570 0.005 0.000 0.402 133 c C -1.930 171.937 174.090 -0.371 0.000 1.448 133 c CA -1.193 54.931 56.329 -0.343 0.000 1.589 133 c CB -0.261 42.167 42.510 -0.136 0.000 2.535 133 c HN 0.114 nan 8.230 nan 0.000 0.600 134 P HA 0.120 nan 4.420 nan 0.000 0.267 134 P C 0.517 177.720 177.300 -0.161 0.000 1.200 134 P CA 0.103 63.051 63.100 -0.252 0.000 0.772 134 P CB 0.395 31.990 31.700 -0.175 0.000 0.855 135 R N 1.938 122.404 120.500 -0.057 0.000 2.152 135 R HA -0.178 4.165 4.340 0.005 0.000 0.232 135 R C 0.835 177.097 176.300 -0.064 0.000 1.117 135 R CA 1.645 57.718 56.100 -0.044 0.000 0.981 135 R CB -0.558 29.741 30.300 -0.002 0.000 0.870 135 R HN 0.290 nan 8.270 nan 0.000 0.451 136 E N 1.001 121.165 120.200 -0.060 0.000 2.208 136 E HA 0.002 4.355 4.350 0.005 0.000 0.193 136 E C 1.528 177.965 176.600 -0.273 0.000 0.988 136 E CA 0.934 57.274 56.400 -0.100 0.000 0.828 136 E CB 0.104 29.836 29.700 0.055 0.000 0.763 136 E HN 0.415 nan 8.360 nan 0.000 0.478 137 L N -0.426 120.615 121.223 -0.304 0.000 2.693 137 L HA 0.269 4.612 4.340 0.005 0.000 0.235 137 L C 0.871 177.644 176.870 -0.161 0.000 1.127 137 L CA -0.331 54.335 54.840 -0.291 0.000 0.914 137 L CB 0.297 42.160 42.059 -0.327 0.000 1.193 137 L HN -0.132 nan 8.230 nan 0.000 0.502 138 R N 2.024 122.442 120.500 -0.137 0.000 2.267 138 R HA 0.405 4.748 4.340 0.005 0.000 0.319 138 R C -0.701 175.565 176.300 -0.056 0.000 1.067 138 R CA -0.125 55.931 56.100 -0.073 0.000 0.936 138 R CB 0.897 31.158 30.300 -0.065 0.000 1.006 138 R HN 0.029 nan 8.270 nan 0.000 0.452 139 V N 1.875 121.772 119.914 -0.027 0.000 3.102 139 V HA 0.628 4.751 4.120 0.005 0.000 0.312 139 V C -2.582 173.505 176.094 -0.012 0.000 1.135 139 V CA -2.894 59.389 62.300 -0.029 0.000 1.022 139 V CB 1.768 33.570 31.823 -0.035 0.000 1.056 139 V HN 0.669 nan 8.190 nan 0.000 0.436 140 P HA 0.312 nan 4.420 nan 0.000 0.259 140 P C 0.836 178.125 177.300 -0.020 0.000 1.211 140 P CA 1.858 64.944 63.100 -0.024 0.000 0.810 140 P CB 0.132 31.810 31.700 -0.036 0.000 0.815 141 G N 2.154 110.950 108.800 -0.007 0.000 2.141 141 G HA2 0.019 3.982 3.960 0.005 0.000 0.242 141 G HA3 0.019 3.982 3.960 0.005 0.000 0.242 141 G C 0.342 175.267 174.900 0.042 0.000 0.982 141 G CA -0.354 44.742 45.100 -0.007 0.000 0.662 141 G HN 0.937 nan 8.290 nan 0.000 0.527 142 G N -2.306 106.543 108.800 0.081 0.000 2.489 142 G HA2 0.574 4.537 3.960 0.005 0.000 0.305 142 G HA3 0.574 4.537 3.960 0.005 0.000 0.305 142 G C -1.174 173.840 174.900 0.189 0.000 1.311 142 G CA 0.356 45.553 45.100 0.162 0.000 0.813 142 G HN 1.436 nan 8.290 nan 0.000 0.480 143 c N 1.116 119.890 118.600 0.290 0.000 2.442 143 c HA 0.642 5.215 4.570 0.005 0.000 0.335 143 c C -0.493 173.790 174.090 0.322 0.000 1.134 143 c CA -1.182 55.321 56.329 0.290 0.000 1.344 143 c CB -0.247 42.501 42.510 0.396 0.000 1.956 143 c HN 0.621 nan 8.230 nan 0.000 0.438 144 N N 3.205 121.993 118.700 0.146 0.000 2.525 144 N HA 0.140 4.883 4.740 0.005 0.000 0.271 144 N C -0.254 175.310 175.510 0.090 0.000 1.194 144 N CA 0.323 53.406 53.050 0.055 0.000 0.964 144 N CB 0.761 39.209 38.487 -0.064 0.000 1.126 144 N HN 0.851 nan 8.380 nan 0.000 0.452 145 N N 1.645 120.298 118.700 -0.077 0.000 2.518 145 N HA 0.108 4.850 4.740 0.005 0.000 0.266 145 N C -1.371 174.104 175.510 -0.059 0.000 1.196 145 N CA -1.307 51.672 53.050 -0.118 0.000 0.947 145 N CB 1.120 39.487 38.487 -0.200 0.000 1.098 145 N HN 0.316 nan 8.380 nan 0.000 0.450 146 P HA -0.199 nan 4.420 nan 0.000 0.218 146 P C 1.330 178.525 177.300 -0.175 0.000 1.146 146 P CA 0.882 63.836 63.100 -0.244 0.000 0.813 146 P CB -0.137 31.229 31.700 -0.557 0.000 0.778 147 c N -0.288 118.312 118.600 -0.000 0.000 2.425 147 c HA -0.093 4.480 4.570 0.005 0.000 0.277 147 c C 2.746 176.870 174.090 0.057 0.000 1.280 147 c CA 1.858 58.270 56.329 0.138 0.000 1.744 147 c CB -1.864 40.741 42.510 0.159 0.000 1.989 147 c HN 0.220 nan 8.230 nan 0.000 0.491 148 T N 0.336 114.875 114.554 -0.026 0.000 2.737 148 T HA -0.109 4.244 4.350 0.005 0.000 0.265 148 T C 1.807 176.433 174.700 -0.124 0.000 1.038 148 T CA 2.340 64.404 62.100 -0.060 0.000 1.144 148 T CB -0.597 68.221 68.868 -0.083 0.000 0.866 148 T HN 0.660 nan 8.240 nan 0.000 0.434 149 T N 1.276 115.681 114.554 -0.247 0.000 2.777 149 T HA 0.019 4.372 4.350 0.005 0.000 0.266 149 T C 1.378 175.744 174.700 -0.557 0.000 1.040 149 T CA 1.162 62.958 62.100 -0.508 0.000 1.141 149 T CB -0.292 68.048 68.868 -0.879 0.000 0.868 149 T HN 0.340 nan 8.240 nan 0.000 0.444 150 F N 0.440 120.357 119.950 -0.055 0.000 2.602 150 F HA 0.462 4.992 4.527 0.004 0.000 0.284 150 F C 1.770 177.655 175.800 0.141 0.000 1.111 150 F CA 0.121 58.161 58.000 0.067 0.000 1.405 150 F CB -0.476 38.618 39.000 0.157 0.000 1.121 150 F HN 0.357 nan 8.300 nan 0.000 0.603 151 G N 0.191 109.185 108.800 0.324 0.000 2.796 151 G HA2 0.327 4.290 3.960 0.005 0.000 0.226 151 G HA3 0.327 4.290 3.960 0.005 0.000 0.226 151 G C 0.135 175.223 174.900 0.314 0.000 1.381 151 G CA -0.251 45.002 45.100 0.255 0.000 0.867 151 G HN 1.364 nan 8.290 nan 0.000 0.552 152 G N -2.148 106.770 108.800 0.195 0.000 2.663 152 G HA2 0.337 4.300 3.960 0.005 0.000 0.686 152 G HA3 0.337 4.300 3.960 0.005 0.000 0.686 152 G C 0.463 175.427 174.900 0.106 0.000 1.246 152 G CA 0.886 46.067 45.100 0.136 0.000 0.795 152 G HN 2.277 nan 8.290 nan 0.000 0.627 153 Q N 0.338 120.166 119.800 0.047 0.000 2.030 153 Q HA -0.187 4.156 4.340 0.005 0.000 0.204 153 Q C 2.562 178.565 176.000 0.004 0.000 0.986 153 Q CA 3.050 58.873 55.803 0.032 0.000 0.843 153 Q CB -0.504 28.239 28.738 0.009 0.000 0.904 153 Q HN 0.862 nan 8.270 nan 0.000 0.420 154 Q N -1.514 118.226 119.800 -0.100 0.000 2.103 154 Q HA -0.271 4.072 4.340 0.005 0.000 0.213 154 Q C 1.368 177.246 176.000 -0.204 0.000 1.008 154 Q CA 2.401 58.047 55.803 -0.262 0.000 0.879 154 Q CB -0.225 28.183 28.738 -0.550 0.000 0.946 154 Q HN 0.635 nan 8.270 nan 0.000 0.413 155 Y N -2.071 118.291 120.300 0.103 0.000 2.441 155 Y HA 0.059 4.611 4.550 0.004 0.000 0.288 155 Y C 2.277 178.267 175.900 0.149 0.000 1.118 155 Y CA 0.206 58.393 58.100 0.145 0.000 1.215 155 Y CB -0.046 38.532 38.460 0.197 0.000 1.118 155 Y HN 0.228 nan 8.280 nan 0.000 0.547 156 c N -2.130 116.635 118.600 0.276 0.000 2.634 156 c HA 0.168 4.741 4.570 0.005 0.000 0.268 156 c C 1.177 175.358 174.090 0.153 0.000 1.322 156 c CA -0.268 56.178 56.329 0.196 0.000 1.737 156 c CB -1.135 41.470 42.510 0.158 0.000 1.976 156 c HN 0.704 nan 8.230 nan 0.000 0.547 157 c N 1.949 120.630 118.600 0.134 0.000 4.432 157 c HA -0.167 4.405 4.570 0.005 0.000 0.294 157 c C 1.867 176.006 174.090 0.082 0.000 1.398 157 c CA 1.100 57.496 56.329 0.111 0.000 1.988 157 c CB -3.366 39.237 42.510 0.154 0.000 1.251 157 c HN 0.815 nan 8.230 nan 0.000 0.791 158 T N -2.737 111.859 114.554 0.071 0.000 2.978 158 T HA -0.078 4.275 4.350 0.005 0.000 0.262 158 T C 1.405 176.130 174.700 0.041 0.000 1.063 158 T CA 1.581 63.714 62.100 0.055 0.000 1.140 158 T CB -0.055 68.846 68.868 0.055 0.000 0.886 158 T HN 0.782 nan 8.240 nan 0.000 0.470 159 Q N 0.859 120.681 119.800 0.037 0.000 2.302 159 Q HA 0.456 4.799 4.340 0.005 0.000 0.202 159 Q C 1.224 177.238 176.000 0.024 0.000 0.936 159 Q CA 0.520 56.339 55.803 0.027 0.000 0.886 159 Q CB 0.364 29.114 28.738 0.021 0.000 0.986 159 Q HN 0.684 nan 8.270 nan 0.000 0.487 160 G N 0.356 109.174 108.800 0.030 0.000 2.348 160 G HA2 0.222 4.185 3.960 0.005 0.000 0.296 160 G HA3 0.222 4.185 3.960 0.005 0.000 0.296 160 G C -3.032 171.892 174.900 0.040 0.000 1.258 160 G CA -1.146 43.972 45.100 0.029 0.000 0.868 160 G HN -0.243 nan 8.290 nan 0.000 0.488 161 P HA 0.363 nan 4.420 nan 0.000 0.266 161 P C 0.193 177.526 177.300 0.056 0.000 1.193 161 P CA 0.176 63.307 63.100 0.051 0.000 0.770 161 P CB 0.391 32.113 31.700 0.037 0.000 0.836 162 c N 0.473 119.128 118.600 0.091 0.000 3.318 162 c HA 0.970 5.543 4.570 0.005 0.000 0.322 162 c C -0.016 174.129 174.090 0.092 0.000 1.398 162 c CA -0.331 56.042 56.329 0.074 0.000 1.339 162 c CB 1.510 44.081 42.510 0.102 0.000 1.668 162 c HN 0.672 nan 8.230 nan 0.000 0.462 163 G N -0.061 108.698 108.800 -0.068 0.000 2.949 163 G HA2 0.878 4.841 3.960 0.005 0.000 0.285 163 G HA3 0.878 4.841 3.960 0.005 0.000 0.285 163 G C -3.191 171.302 174.900 -0.678 0.000 1.395 163 G CA -1.187 43.789 45.100 -0.206 0.000 0.901 163 G HN 0.821 nan 8.290 nan 0.000 0.519 164 P HA 0.271 nan 4.420 nan 0.000 0.272 164 P C -0.066 177.094 177.300 -0.234 0.000 1.230 164 P CA 0.187 62.893 63.100 -0.657 0.000 0.788 164 P CB 1.193 32.740 31.700 -0.255 0.000 0.949 165 T N -2.411 112.111 114.554 -0.054 0.000 2.858 165 T HA 0.310 4.663 4.350 0.005 0.000 0.285 165 T C 0.779 175.577 174.700 0.164 0.000 1.052 165 T CA -0.594 61.566 62.100 0.099 0.000 1.009 165 T CB 0.533 69.576 68.868 0.292 0.000 1.241 165 T HN 0.230 nan 8.240 nan 0.000 0.542 166 F N 0.408 120.358 119.950 0.001 0.000 2.126 166 F HA 0.033 4.562 4.527 0.004 0.000 0.299 166 F C 1.526 177.341 175.800 0.025 0.000 1.096 166 F CA 1.250 59.196 58.000 -0.089 0.000 1.255 166 F CB -0.569 38.243 39.000 -0.313 0.000 0.997 166 F HN 0.498 nan 8.300 nan 0.000 0.479 167 F N 0.547 120.608 119.950 0.185 0.000 2.259 167 F HA -0.062 4.468 4.527 0.004 0.000 0.298 167 F C 2.933 178.890 175.800 0.262 0.000 1.088 167 F CA 1.056 59.126 58.000 0.116 0.000 1.358 167 F CB -1.399 37.711 39.000 0.183 0.000 1.040 167 F HN 0.141 nan 8.300 nan 0.000 0.505 168 S N -0.066 115.909 115.700 0.458 0.000 2.387 168 S HA -0.162 4.310 4.470 0.005 0.000 0.226 168 S C 1.903 176.723 174.600 0.367 0.000 1.026 168 S CA 0.826 59.303 58.200 0.462 0.000 0.972 168 S CB -0.517 62.892 63.200 0.347 0.000 0.814 168 S HN 0.348 nan 8.310 nan 0.000 0.477 169 K N 0.348 120.861 120.400 0.189 0.000 2.209 169 K HA 0.007 4.330 4.320 0.005 0.000 0.204 169 K C 1.725 178.320 176.600 -0.007 0.000 1.048 169 K CA 1.274 57.605 56.287 0.073 0.000 0.940 169 K CB -0.396 32.101 32.500 -0.004 0.000 0.729 169 K HN 0.521 nan 8.250 nan 0.000 0.451 170 F N 0.707 120.561 119.950 -0.161 0.000 2.134 170 F HA -0.191 4.339 4.527 0.006 0.000 0.299 170 F C 1.504 177.148 175.800 -0.260 0.000 1.097 170 F CA 1.425 59.246 58.000 -0.299 0.000 1.264 170 F CB -0.167 38.585 39.000 -0.413 0.000 1.001 170 F HN -0.138 nan 8.300 nan 0.000 0.479 171 F N 0.548 120.437 119.950 -0.102 0.000 2.149 171 F HA 0.010 4.541 4.527 0.006 0.000 0.294 171 F C 2.390 178.113 175.800 -0.127 0.000 1.095 171 F CA 1.365 59.274 58.000 -0.153 0.000 1.276 171 F CB -0.926 38.138 39.000 0.107 0.000 1.023 171 F HN -0.150 nan 8.300 nan 0.000 0.480 172 K N 0.859 121.354 120.400 0.158 0.000 2.057 172 K HA -0.226 4.097 4.320 0.005 0.000 0.207 172 K C 2.118 178.719 176.600 0.003 0.000 1.049 172 K CA 1.480 57.825 56.287 0.097 0.000 0.931 172 K CB -0.562 32.016 32.500 0.130 0.000 0.714 172 K HN 0.318 nan 8.250 nan 0.000 0.440 173 Q N 0.004 119.765 119.800 -0.066 0.000 2.135 173 Q HA -0.194 4.149 4.340 0.005 0.000 0.204 173 Q C 1.760 177.687 176.000 -0.122 0.000 0.981 173 Q CA 1.724 57.469 55.803 -0.096 0.000 0.856 173 Q CB 0.032 28.686 28.738 -0.139 0.000 0.902 173 Q HN 0.269 nan 8.270 nan 0.000 0.425 174 R N -1.538 118.838 120.500 -0.207 0.000 2.173 174 R HA 0.120 4.463 4.340 0.005 0.000 0.208 174 R C 0.285 176.535 176.300 -0.084 0.000 1.035 174 R CA 0.464 56.444 56.100 -0.199 0.000 1.004 174 R CB 0.593 30.663 30.300 -0.383 0.000 0.917 174 R HN 0.105 nan 8.270 nan 0.000 0.462 175 c N 1.408 119.991 118.600 -0.027 0.000 3.328 175 c HA 0.260 4.833 4.570 0.005 0.000 0.230 175 c C -1.625 172.503 174.090 0.063 0.000 1.232 175 c CA -1.286 55.073 56.329 0.050 0.000 1.431 175 c CB 1.546 44.118 42.510 0.104 0.000 1.818 175 c HN 0.261 nan 8.230 nan 0.000 0.484 176 P HA -0.088 nan 4.420 nan 0.000 0.222 176 P C 0.589 177.928 177.300 0.066 0.000 1.147 176 P CA 1.502 64.633 63.100 0.053 0.000 0.790 176 P CB 0.377 32.104 31.700 0.045 0.000 0.780 177 D N -0.346 120.104 120.400 0.084 0.000 2.340 177 D HA 0.197 4.840 4.640 0.005 0.000 0.220 177 D C 0.857 177.227 176.300 0.117 0.000 1.039 177 D CA 0.268 54.343 54.000 0.124 0.000 0.866 177 D CB 0.347 41.179 40.800 0.054 0.000 0.913 177 D HN 0.176 nan 8.370 nan 0.000 0.523 178 A N -0.059 122.813 122.820 0.087 0.000 2.356 178 A HA 0.450 4.773 4.320 0.005 0.000 0.323 178 A C -0.935 176.693 177.584 0.072 0.000 1.119 178 A CA -0.601 51.504 52.037 0.113 0.000 0.790 178 A CB 0.789 19.880 19.000 0.151 0.000 1.273 178 A HN -0.017 nan 8.150 nan 0.000 0.452 179 Y N 1.617 121.936 120.300 0.032 0.000 2.677 179 Y HA 0.065 4.619 4.550 0.006 0.000 0.335 179 Y C 1.790 177.689 175.900 -0.001 0.000 1.162 179 Y CA 1.451 59.534 58.100 -0.030 0.000 1.483 179 Y CB 0.752 39.177 38.460 -0.058 0.000 1.209 179 Y HN 0.755 nan 8.280 nan 0.000 0.528 180 S N 2.989 118.778 115.700 0.149 0.000 2.502 180 S HA 0.139 4.612 4.470 0.005 0.000 0.215 180 S C -0.463 174.334 174.600 0.329 0.000 1.009 180 S CA 0.002 58.341 58.200 0.233 0.000 0.908 180 S CB -0.036 63.359 63.200 0.325 0.000 0.801 180 S HN 0.613 nan 8.310 nan 0.000 0.505 181 Y N -2.761 117.643 120.300 0.173 0.000 2.638 181 Y HA 0.686 5.238 4.550 0.004 0.000 0.335 181 Y C -2.947 173.077 175.900 0.207 0.000 1.155 181 Y CA -2.500 55.703 58.100 0.172 0.000 1.046 181 Y CB 0.185 38.754 38.460 0.182 0.000 1.303 181 Y HN -0.273 nan 8.280 nan 0.000 0.460 182 P HA -0.189 nan 4.420 nan 0.000 0.218 182 P C -0.130 177.187 177.300 0.029 0.000 1.152 182 P CA 2.424 65.585 63.100 0.100 0.000 0.857 182 P CB 0.147 31.938 31.700 0.153 0.000 0.787 183 Q N -1.660 118.082 119.800 -0.096 0.000 2.211 183 Q HA 0.116 4.458 4.340 0.005 0.000 0.301 183 Q C -0.124 175.603 176.000 -0.455 0.000 0.884 183 Q CA -0.178 55.564 55.803 -0.102 0.000 1.115 183 Q CB -0.018 28.784 28.738 0.107 0.000 1.217 183 Q HN 0.052 nan 8.270 nan 0.000 0.451 184 D N 1.195 121.118 120.400 -0.794 0.000 2.663 184 D HA -0.028 4.615 4.640 0.005 0.000 0.243 184 D C 0.485 176.360 176.300 -0.709 0.000 1.218 184 D CA 0.141 53.623 54.000 -0.864 0.000 0.846 184 D CB 0.239 40.541 40.800 -0.829 0.000 1.014 184 D HN 0.179 nan 8.370 nan 0.000 0.476 185 D N 0.305 120.479 120.400 -0.377 0.000 2.087 185 D HA -0.157 4.486 4.640 0.005 0.000 0.192 185 D C -0.667 175.447 176.300 -0.310 0.000 0.993 185 D CA 1.055 54.884 54.000 -0.285 0.000 0.828 185 D CB -1.411 39.353 40.800 -0.059 0.000 0.968 185 D HN 0.345 nan 8.370 nan 0.000 0.448 186 P HA -0.148 nan 4.420 nan 0.000 0.218 186 P C 1.392 178.550 177.300 -0.237 0.000 1.154 186 P CA 2.488 65.477 63.100 -0.186 0.000 0.872 186 P CB -0.174 31.457 31.700 -0.114 0.000 0.790 187 T N -6.764 107.638 114.554 -0.252 0.000 3.054 187 T HA 0.223 4.576 4.350 0.005 0.000 0.255 187 T C 1.083 175.629 174.700 -0.258 0.000 1.035 187 T CA 0.067 62.034 62.100 -0.221 0.000 0.941 187 T CB -0.384 68.414 68.868 -0.116 0.000 1.026 187 T HN -0.094 nan 8.240 nan 0.000 0.533 188 S N 0.518 115.964 115.700 -0.423 0.000 2.701 188 S HA 0.251 4.724 4.470 0.005 0.000 0.242 188 S C 0.332 174.763 174.600 -0.282 0.000 1.025 188 S CA -0.425 57.553 58.200 -0.370 0.000 1.016 188 S CB 0.670 63.334 63.200 -0.894 0.000 0.977 188 S HN 0.420 nan 8.310 nan 0.000 0.546 189 T N 2.924 117.192 114.554 -0.477 0.000 2.733 189 T HA 0.591 4.944 4.350 0.005 0.000 0.294 189 T C -1.007 173.229 174.700 -0.774 0.000 0.956 189 T CA 0.079 61.961 62.100 -0.363 0.000 0.987 189 T CB -0.001 68.719 68.868 -0.246 0.000 0.920 189 T HN 0.077 nan 8.240 nan 0.000 0.470 190 F N 1.766 121.515 119.950 -0.336 0.000 2.532 190 F HA 0.595 5.124 4.527 0.003 0.000 0.321 190 F C 0.588 176.193 175.800 -0.325 0.000 1.089 190 F CA -0.772 56.889 58.000 -0.565 0.000 0.926 190 F CB 2.472 40.640 39.000 -1.388 0.000 1.168 190 F HN 0.309 nan 8.300 nan 0.000 0.459 191 T N 1.482 116.108 114.554 0.120 0.000 2.971 191 T HA 0.523 4.876 4.350 0.005 0.000 0.304 191 T C -1.261 173.673 174.700 0.390 0.000 1.038 191 T CA -0.583 61.714 62.100 0.328 0.000 1.007 191 T CB 1.177 70.219 68.868 0.290 0.000 1.055 191 T HN 0.616 nan 8.240 nan 0.000 0.451 192 c N 3.366 122.205 118.600 0.399 0.000 2.667 192 c HA 0.733 5.306 4.570 0.005 0.000 0.323 192 c C -2.466 171.685 174.090 0.101 0.000 1.214 192 c CA -1.807 54.680 56.329 0.263 0.000 1.721 192 c CB 1.746 44.415 42.510 0.266 0.000 2.275 192 c HN 0.600 nan 8.230 nan 0.000 0.491 193 P HA 0.236 nan 4.420 nan 0.000 0.281 193 P C -0.056 177.238 177.300 -0.011 0.000 1.252 193 P CA 0.460 63.566 63.100 0.010 0.000 0.778 193 P CB 0.356 32.062 31.700 0.010 0.000 0.895 194 G N 2.455 111.240 108.800 -0.025 0.000 2.265 194 G HA2 0.263 4.226 3.960 0.005 0.000 0.240 194 G HA3 0.263 4.226 3.960 0.005 0.000 0.240 194 G C 1.196 176.079 174.900 -0.027 0.000 1.270 194 G CA 0.409 45.494 45.100 -0.024 0.000 0.901 194 G HN 0.850 nan 8.290 nan 0.000 0.507 195 G N 1.303 110.084 108.800 -0.032 0.000 2.257 195 G HA2 -0.329 3.634 3.960 0.005 0.000 0.267 195 G HA3 -0.329 3.634 3.960 0.005 0.000 0.267 195 G C 1.815 176.671 174.900 -0.073 0.000 0.984 195 G CA 1.319 46.390 45.100 -0.049 0.000 0.626 195 G HN 2.015 nan 8.290 nan 0.000 0.540 196 S N -1.110 114.547 115.700 -0.073 0.000 2.555 196 S HA 0.402 4.875 4.470 0.005 0.000 0.230 196 S C 0.789 175.305 174.600 -0.140 0.000 0.978 196 S CA 1.821 59.972 58.200 -0.083 0.000 0.934 196 S CB 0.219 63.386 63.200 -0.056 0.000 0.766 196 S HN 1.740 nan 8.310 nan 0.000 0.533 197 T N -0.119 114.310 114.554 -0.210 0.000 2.733 197 T HA 0.377 4.730 4.350 0.005 0.000 0.312 197 T C -1.991 172.419 174.700 -0.482 0.000 1.590 197 T CA -0.852 61.039 62.100 -0.349 0.000 1.005 197 T CB 1.044 69.635 68.868 -0.460 0.000 1.528 197 T HN 0.200 nan 8.240 nan 0.000 0.496 198 N N 0.002 118.375 118.700 -0.545 0.000 2.619 198 N HA 0.634 5.377 4.740 0.005 0.000 0.294 198 N C -1.523 173.481 175.510 -0.844 0.000 1.279 198 N CA -0.319 52.431 53.050 -0.499 0.000 0.867 198 N CB 1.274 39.608 38.487 -0.255 0.000 1.329 198 N HN 0.563 nan 8.380 nan 0.000 0.557 199 Y N -0.301 119.826 120.300 -0.288 0.000 2.602 199 Y HA 0.525 5.077 4.550 0.004 0.000 0.342 199 Y C 0.172 175.955 175.900 -0.195 0.000 1.029 199 Y CA -0.861 57.055 58.100 -0.306 0.000 1.080 199 Y CB 1.853 40.093 38.460 -0.368 0.000 1.284 199 Y HN 0.205 nan 8.280 nan 0.000 0.485 200 R N 0.772 121.289 120.500 0.027 0.000 2.574 200 R HA 0.779 5.121 4.340 0.005 0.000 0.288 200 R C -2.335 173.997 176.300 0.053 0.000 1.004 200 R CA -0.666 55.431 56.100 -0.006 0.000 0.895 200 R CB 1.758 32.032 30.300 -0.044 0.000 1.191 200 R HN 0.561 nan 8.270 nan 0.000 0.444 201 V N 6.482 126.346 119.914 -0.083 0.000 2.407 201 V HA 0.471 4.593 4.120 0.005 0.000 0.291 201 V C -0.356 175.536 176.094 -0.336 0.000 1.018 201 V CA -0.569 61.596 62.300 -0.225 0.000 0.842 201 V CB 1.610 33.184 31.823 -0.416 0.000 0.996 201 V HN 0.627 nan 8.190 nan 0.000 0.426 202 I N 4.790 125.189 120.570 -0.286 0.000 2.406 202 I HA 0.502 4.675 4.170 0.005 0.000 0.290 202 I C -0.908 175.037 176.117 -0.286 0.000 0.999 202 I CA -0.459 60.694 61.300 -0.245 0.000 1.124 202 I CB 1.810 39.775 38.000 -0.060 0.000 1.289 202 I HN 0.351 nan 8.210 nan 0.000 0.441 203 F N 3.475 123.437 119.950 0.021 0.000 2.404 203 F HA 0.309 4.838 4.527 0.004 0.000 0.345 203 F C 0.829 176.626 175.800 -0.005 0.000 1.110 203 F CA -0.690 57.319 58.000 0.015 0.000 1.130 203 F CB 0.878 39.876 39.000 -0.005 0.000 1.129 203 F HN 0.526 nan 8.300 nan 0.000 0.500 204 c N 3.241 121.965 118.600 0.206 0.000 3.630 204 c HA -0.141 4.432 4.570 0.005 0.000 0.297 204 c C -2.056 172.077 174.090 0.072 0.000 1.219 204 c CA -1.720 54.681 56.329 0.120 0.000 2.284 204 c CB -2.749 39.780 42.510 0.032 0.000 1.430 204 c HN 0.532 nan 8.230 nan 0.000 0.573 205 P HA 0.000 nan 4.420 nan 0.000 0.216 205 P CA 0.000 63.121 63.100 0.035 0.000 0.800 205 P CB 0.000 31.719 31.700 0.032 0.000 0.726