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 2nw0_1_A DATA FIRST_RESID 2 DATA SEQUENCE GYIVDMSKWN GSPDWDTAKG QLDLVIARVQ DGSNYVDPVY KDYVAAMKAR DATA SEQUENCE NIPFGSYAFC RFVSVEDAKV EARDFWNRGD KDSLFWVADV EVTTMSDMRA DATA SEQUENCE GTQAFIDELY RLGAKKVGLY VGHHKYEEFG AAQIKCDFTW IPRYGAKPAY DATA SEQUENCE PCDLWQYDEY GQVPGIGKCD LNRLNGDKSL DWFTGKGEE 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 2 G C 0.000 174.743 174.900 -0.262 0.000 0.946 2 G CA 0.000 45.008 45.100 -0.153 0.000 0.502 3 Y N -0.713 119.607 120.300 0.033 0.000 2.528 3 Y HA 0.704 5.256 4.550 0.002 0.000 0.335 3 Y C 0.639 176.559 175.900 0.033 0.000 1.093 3 Y CA -0.819 57.304 58.100 0.039 0.000 1.134 3 Y CB 2.135 40.615 38.460 0.034 0.000 1.253 3 Y HN 0.361 nan 8.280 nan 0.000 0.478 4 I N 2.921 123.611 120.570 0.200 0.000 2.328 4 I HA 0.392 4.563 4.170 0.002 0.000 0.287 4 I C -1.120 175.075 176.117 0.130 0.000 1.012 4 I CA -0.622 60.739 61.300 0.102 0.000 1.195 4 I CB 0.781 38.764 38.000 -0.029 0.000 1.350 4 I HN 0.187 nan 8.210 nan 0.000 0.464 5 V N 5.671 125.672 119.914 0.145 0.000 2.540 5 V HA 0.307 4.428 4.120 0.002 0.000 0.302 5 V C -0.406 175.823 176.094 0.226 0.000 1.035 5 V CA -0.806 61.582 62.300 0.146 0.000 0.873 5 V CB 2.128 34.010 31.823 0.099 0.000 0.992 5 V HN 0.726 nan 8.190 nan 0.000 0.428 6 D N 5.116 125.681 120.400 0.275 0.000 2.177 6 D HA 0.603 5.244 4.640 0.002 0.000 0.247 6 D C -0.721 175.797 176.300 0.362 0.000 1.063 6 D CA -0.479 53.756 54.000 0.391 0.000 0.867 6 D CB 2.272 43.334 40.800 0.435 0.000 1.168 6 D HN 0.357 nan 8.370 nan 0.000 0.445 7 M N 0.999 120.889 119.600 0.483 0.000 2.619 7 M HA 0.403 4.884 4.480 0.002 0.000 0.297 7 M C -0.453 176.143 176.300 0.494 0.000 1.229 7 M CA -0.620 54.954 55.300 0.457 0.000 0.860 7 M CB 2.546 35.424 32.600 0.464 0.000 1.741 7 M HN 0.728 nan 8.290 nan 0.000 0.462 8 S N -0.195 115.753 115.700 0.414 0.000 2.757 8 S HA 0.411 4.882 4.470 0.002 0.000 0.285 8 S C -0.011 174.624 174.600 0.057 0.000 1.196 8 S CA -0.789 57.533 58.200 0.203 0.000 0.856 8 S CB 1.139 64.487 63.200 0.247 0.000 1.212 8 S HN 0.791 nan 8.310 nan 0.000 0.516 9 K N -0.020 120.271 120.400 -0.181 0.000 2.360 9 K HA -0.002 4.319 4.320 0.002 0.000 0.201 9 K C 1.076 177.561 176.600 -0.191 0.000 1.046 9 K CA 1.523 57.638 56.287 -0.286 0.000 0.940 9 K CB -0.744 31.516 32.500 -0.400 0.000 0.748 9 K HN 0.696 nan 8.250 nan 0.000 0.465 10 W N 1.496 122.837 121.300 0.067 0.000 2.525 10 W HA 0.051 4.712 4.660 0.002 0.000 0.259 10 W C 1.071 177.629 176.519 0.065 0.000 1.253 10 W CA 0.096 57.471 57.345 0.050 0.000 1.262 10 W CB -0.162 29.314 29.460 0.026 0.000 1.122 10 W HN 0.140 nan 8.180 nan 0.000 0.607 11 N N 0.209 119.094 118.700 0.308 0.000 2.383 11 N HA 0.088 4.829 4.740 0.002 0.000 0.192 11 N C 1.440 177.061 175.510 0.186 0.000 1.141 11 N CA 1.053 54.238 53.050 0.226 0.000 0.851 11 N CB -0.012 38.607 38.487 0.220 0.000 0.976 11 N HN 0.216 nan 8.380 nan 0.000 0.465 12 G N 1.211 110.128 108.800 0.194 0.000 2.591 12 G HA2 -0.292 3.670 3.960 0.002 0.000 0.298 12 G HA3 -0.292 3.670 3.960 0.002 0.000 0.298 12 G C -0.386 174.622 174.900 0.180 0.000 1.195 12 G CA 0.172 45.352 45.100 0.133 0.000 0.989 12 G HN 0.326 nan 8.290 nan 0.000 0.551 13 S N 2.823 118.566 115.700 0.073 0.000 2.426 13 S HA 0.580 5.051 4.470 0.002 0.000 0.236 13 S C -2.238 172.283 174.600 -0.131 0.000 1.368 13 S CA -0.524 57.706 58.200 0.050 0.000 1.154 13 S CB 1.679 64.908 63.200 0.048 0.000 1.037 13 S HN 0.653 nan 8.310 nan 0.000 0.481 14 P HA 0.175 nan 4.420 nan 0.000 0.270 14 P C -0.504 176.455 177.300 -0.569 0.000 1.223 14 P CA -0.367 62.315 63.100 -0.697 0.000 0.785 14 P CB 0.439 31.209 31.700 -1.550 0.000 0.923 15 D N 0.474 120.620 120.400 -0.423 0.000 2.468 15 D HA 0.083 4.724 4.640 0.002 0.000 0.218 15 D C 0.263 176.446 176.300 -0.196 0.000 1.155 15 D CA -0.277 53.594 54.000 -0.216 0.000 0.924 15 D CB -0.297 40.427 40.800 -0.127 0.000 1.029 15 D HN 0.288 nan 8.370 nan 0.000 0.515 16 W N 1.793 123.047 121.300 -0.077 0.000 2.425 16 W HA -0.070 4.591 4.660 0.001 0.000 0.277 16 W C 1.678 178.165 176.519 -0.053 0.000 1.231 16 W CA 0.019 57.313 57.345 -0.085 0.000 1.248 16 W CB 0.258 29.655 29.460 -0.105 0.000 1.117 16 W HN 0.332 nan 8.180 nan 0.000 0.568 17 D N -0.832 119.665 120.400 0.162 0.000 2.144 17 D HA -0.130 4.512 4.640 0.002 0.000 0.200 17 D C 2.105 178.441 176.300 0.061 0.000 0.978 17 D CA 1.664 55.721 54.000 0.095 0.000 0.833 17 D CB -0.573 40.264 40.800 0.061 0.000 0.961 17 D HN 0.009 nan 8.370 nan 0.000 0.470 18 T N -0.007 114.563 114.554 0.026 0.000 2.812 18 T HA -0.017 4.335 4.350 0.002 0.000 0.264 18 T C 1.965 176.669 174.700 0.007 0.000 1.042 18 T CA 1.205 63.307 62.100 0.003 0.000 1.140 18 T CB -0.209 68.642 68.868 -0.029 0.000 0.870 18 T HN 0.154 nan 8.240 nan 0.000 0.445 19 A N 1.765 124.573 122.820 -0.019 0.000 1.972 19 A HA -0.089 4.233 4.320 0.002 0.000 0.219 19 A C 2.174 179.816 177.584 0.096 0.000 1.169 19 A CA 1.803 53.832 52.037 -0.014 0.000 0.635 19 A CB -0.563 18.336 19.000 -0.168 0.000 0.810 19 A HN 0.495 nan 8.150 nan 0.000 0.446 20 K N -0.426 120.055 120.400 0.135 0.000 2.034 20 K HA -0.204 4.117 4.320 0.002 0.000 0.214 20 K C 1.845 178.501 176.600 0.094 0.000 1.051 20 K CA 1.866 58.230 56.287 0.129 0.000 0.931 20 K CB -0.631 31.931 32.500 0.104 0.000 0.715 20 K HN 0.391 nan 8.250 nan 0.000 0.446 21 G N -0.190 108.654 108.800 0.072 0.000 2.679 21 G HA2 -0.147 3.814 3.960 0.002 0.000 0.212 21 G HA3 -0.147 3.814 3.960 0.002 0.000 0.212 21 G C 1.133 176.074 174.900 0.068 0.000 1.137 21 G CA 0.061 45.196 45.100 0.058 0.000 0.787 21 G HN 0.338 nan 8.290 nan 0.000 0.534 22 Q N -0.583 119.275 119.800 0.098 0.000 2.384 22 Q HA 0.286 4.627 4.340 0.002 0.000 0.207 22 Q C 0.451 176.567 176.000 0.194 0.000 0.904 22 Q CA 0.153 56.050 55.803 0.156 0.000 0.933 22 Q CB 0.832 29.684 28.738 0.189 0.000 1.077 22 Q HN 0.384 nan 8.270 nan 0.000 0.522 23 L N 1.440 122.752 121.223 0.148 0.000 2.305 23 L HA 0.268 4.609 4.340 0.002 0.000 0.284 23 L C 0.466 177.406 176.870 0.116 0.000 1.013 23 L CA -0.477 54.459 54.840 0.160 0.000 0.819 23 L CB 1.512 43.678 42.059 0.178 0.000 1.227 23 L HN -0.192 nan 8.230 nan 0.000 0.417 24 D N 2.143 122.604 120.400 0.101 0.000 2.183 24 D HA 0.136 4.778 4.640 0.002 0.000 0.205 24 D C -0.067 176.286 176.300 0.087 0.000 0.962 24 D CA 1.147 55.189 54.000 0.071 0.000 0.849 24 D CB 0.593 41.416 40.800 0.038 0.000 0.978 24 D HN 0.176 nan 8.370 nan 0.000 0.488 25 L N -0.401 120.887 121.223 0.108 0.000 2.643 25 L HA 0.313 4.655 4.340 0.002 0.000 0.256 25 L C -1.883 175.084 176.870 0.161 0.000 0.931 25 L CA -0.611 54.304 54.840 0.125 0.000 0.895 25 L CB 1.924 44.034 42.059 0.085 0.000 1.430 25 L HN -0.307 nan 8.230 nan 0.000 0.419 26 V N 4.885 124.924 119.914 0.208 0.000 2.628 26 V HA 0.626 4.748 4.120 0.002 0.000 0.306 26 V C -0.628 175.647 176.094 0.302 0.000 1.045 26 V CA -0.372 62.082 62.300 0.258 0.000 0.905 26 V CB 1.944 33.935 31.823 0.279 0.000 0.997 26 V HN 0.597 nan 8.190 nan 0.000 0.436 27 I N 3.736 124.530 120.570 0.374 0.000 2.420 27 I HA 0.700 4.871 4.170 0.002 0.000 0.282 27 I C 0.284 176.782 176.117 0.634 0.000 1.019 27 I CA -0.116 61.484 61.300 0.500 0.000 1.130 27 I CB 1.641 40.005 38.000 0.607 0.000 1.262 27 I HN 0.649 nan 8.210 nan 0.000 0.454 28 A N 5.852 129.004 122.820 0.553 0.000 2.312 28 A HA 0.730 5.051 4.320 0.002 0.000 0.328 28 A C -0.038 177.726 177.584 0.300 0.000 1.158 28 A CA -0.737 51.603 52.037 0.505 0.000 0.821 28 A CB 0.867 20.130 19.000 0.439 0.000 1.170 28 A HN 0.715 nan 8.150 nan 0.000 0.490 29 R N 2.113 122.590 120.500 -0.038 0.000 2.340 29 R HA 0.384 4.725 4.340 0.002 0.000 0.300 29 R C 0.008 176.109 176.300 -0.332 0.000 1.069 29 R CA -0.284 55.425 56.100 -0.652 0.000 0.984 29 R CB 0.734 30.644 30.300 -0.651 0.000 1.003 29 R HN 0.486 nan 8.270 nan 0.000 0.459 30 V N 3.909 123.559 119.914 -0.439 0.000 2.575 30 V HA -0.041 4.081 4.120 0.002 0.000 0.242 30 V C 0.419 176.361 176.094 -0.254 0.000 1.045 30 V CA 1.211 63.210 62.300 -0.502 0.000 1.065 30 V CB -0.212 31.472 31.823 -0.232 0.000 0.717 30 V HN 0.873 nan 8.190 nan 0.000 0.467 31 Q N -0.797 118.899 119.800 -0.174 0.000 2.522 31 Q HA 0.392 4.733 4.340 0.002 0.000 0.285 31 Q C -1.973 174.061 176.000 0.056 0.000 0.982 31 Q CA -0.771 55.011 55.803 -0.035 0.000 0.805 31 Q CB 2.221 30.970 28.738 0.018 0.000 1.457 31 Q HN 0.113 nan 8.270 nan 0.000 0.394 32 D N 0.503 121.028 120.400 0.209 0.000 2.472 32 D HA 0.470 5.112 4.640 0.002 0.000 0.234 32 D C 0.408 176.814 176.300 0.176 0.000 1.088 32 D CA 1.286 55.393 54.000 0.179 0.000 0.882 32 D CB 0.626 41.438 40.800 0.021 0.000 1.037 32 D HN 0.950 nan 8.370 nan 0.000 0.520 33 G N 2.437 111.348 108.800 0.184 0.000 2.804 33 G HA2 -0.258 3.703 3.960 0.002 0.000 0.230 33 G HA3 -0.258 3.703 3.960 0.002 0.000 0.230 33 G C 0.982 175.978 174.900 0.161 0.000 1.386 33 G CA -0.003 45.196 45.100 0.166 0.000 0.875 33 G HN 0.403 nan 8.290 nan 0.000 0.557 34 S N 0.413 116.206 115.700 0.154 0.000 2.447 34 S HA -0.033 4.439 4.470 0.002 0.000 0.233 34 S C 1.637 176.297 174.600 0.099 0.000 1.006 34 S CA 1.433 59.713 58.200 0.134 0.000 0.957 34 S CB -0.177 63.096 63.200 0.123 0.000 0.773 34 S HN 0.568 nan 8.310 nan 0.000 0.507 35 N N -0.269 118.494 118.700 0.106 0.000 2.197 35 N HA 0.156 4.898 4.740 0.002 0.000 0.228 35 N C -1.015 174.571 175.510 0.126 0.000 1.212 35 N CA -0.015 53.089 53.050 0.089 0.000 0.883 35 N CB 0.812 39.347 38.487 0.079 0.000 1.107 35 N HN 0.363 nan 8.380 nan 0.000 0.519 36 Y N 1.133 121.431 120.300 -0.003 0.000 2.332 36 Y HA 0.382 4.933 4.550 0.002 0.000 0.326 36 Y C -0.925 174.949 175.900 -0.043 0.000 0.978 36 Y CA -0.749 57.332 58.100 -0.031 0.000 1.205 36 Y CB 0.930 39.362 38.460 -0.046 0.000 1.131 36 Y HN -0.313 nan 8.280 nan 0.000 0.462 37 V N 6.143 125.695 119.914 -0.602 0.000 2.432 37 V HA 0.098 4.220 4.120 0.002 0.000 0.275 37 V C 0.112 175.736 176.094 -0.784 0.000 1.043 37 V CA -0.722 61.287 62.300 -0.485 0.000 0.925 37 V CB 1.244 32.892 31.823 -0.292 0.000 0.985 37 V HN 0.734 nan 8.190 nan 0.000 0.466 38 D N 7.832 127.952 120.400 -0.466 0.000 2.401 38 D HA 0.079 4.720 4.640 0.002 0.000 0.254 38 D C -1.404 174.722 176.300 -0.290 0.000 1.192 38 D CA -1.138 52.657 54.000 -0.343 0.000 0.885 38 D CB 1.937 42.641 40.800 -0.161 0.000 1.147 38 D HN 0.328 nan 8.370 nan 0.000 0.478 39 P HA -0.063 nan 4.420 nan 0.000 0.241 39 P C 1.184 178.364 177.300 -0.200 0.000 1.191 39 P CA 0.398 63.362 63.100 -0.226 0.000 0.771 39 P CB 0.224 31.801 31.700 -0.206 0.000 0.929 40 V N -5.429 114.318 119.914 -0.280 0.000 3.661 40 V HA 0.065 4.186 4.120 0.002 0.000 0.271 40 V C 2.352 178.169 176.094 -0.462 0.000 1.315 40 V CA -0.099 61.956 62.300 -0.408 0.000 1.072 40 V CB -1.499 29.900 31.823 -0.706 0.000 0.830 40 V HN -0.153 nan 8.190 nan 0.000 0.443 41 Y N 2.445 122.495 120.300 -0.418 0.000 2.069 41 Y HA -0.263 4.288 4.550 0.003 0.000 0.278 41 Y C 2.493 178.271 175.900 -0.204 0.000 1.175 41 Y CA 2.732 60.657 58.100 -0.292 0.000 1.134 41 Y CB -0.205 38.139 38.460 -0.194 0.000 0.965 41 Y HN 0.197 nan 8.280 nan 0.000 0.498 42 K N -0.313 120.002 120.400 -0.141 0.000 2.097 42 K HA -0.175 4.147 4.320 0.002 0.000 0.206 42 K C 1.694 178.145 176.600 -0.248 0.000 1.049 42 K CA 1.462 57.621 56.287 -0.214 0.000 0.933 42 K CB -0.207 32.256 32.500 -0.062 0.000 0.717 42 K HN 0.391 nan 8.250 nan 0.000 0.442 43 D N -0.042 120.263 120.400 -0.158 0.000 2.117 43 D HA -0.156 4.485 4.640 0.002 0.000 0.197 43 D C 1.876 178.143 176.300 -0.056 0.000 0.987 43 D CA 1.180 55.136 54.000 -0.073 0.000 0.829 43 D CB -0.213 40.604 40.800 0.028 0.000 0.961 43 D HN 0.139 nan 8.370 nan 0.000 0.460 44 Y N 1.085 121.215 120.300 -0.282 0.000 2.145 44 Y HA -0.142 4.410 4.550 0.003 0.000 0.286 44 Y C 2.637 178.063 175.900 -0.790 0.000 1.145 44 Y CA 0.035 57.886 58.100 -0.415 0.000 1.148 44 Y CB -1.021 37.322 38.460 -0.195 0.000 0.981 44 Y HN -0.157 nan 8.280 nan 0.000 0.507 45 V N -0.095 119.404 119.914 -0.691 0.000 2.343 45 V HA -0.332 3.789 4.120 0.002 0.000 0.247 45 V C 2.588 178.298 176.094 -0.640 0.000 1.051 45 V CA 1.666 63.386 62.300 -0.967 0.000 1.036 45 V CB -1.458 29.715 31.823 -1.083 0.000 0.654 45 V HN 0.425 nan 8.190 nan 0.000 0.451 46 A N 0.070 122.622 122.820 -0.446 0.000 1.892 46 A HA -0.206 4.115 4.320 0.002 0.000 0.218 46 A C 2.427 179.799 177.584 -0.354 0.000 1.188 46 A CA 2.429 54.280 52.037 -0.310 0.000 0.631 46 A CB -0.865 18.006 19.000 -0.215 0.000 0.822 46 A HN 0.600 nan 8.150 nan 0.000 0.447 47 A N -0.920 121.600 122.820 -0.500 0.000 1.930 47 A HA -0.067 4.255 4.320 0.002 0.000 0.217 47 A C 2.268 179.439 177.584 -0.688 0.000 1.175 47 A CA 1.765 53.416 52.037 -0.643 0.000 0.627 47 A CB -0.480 17.857 19.000 -1.106 0.000 0.815 47 A HN 0.542 nan 8.150 nan 0.000 0.443 48 M N -0.959 118.154 119.600 -0.812 0.000 2.200 48 M HA -0.090 4.391 4.480 0.002 0.000 0.265 48 M C 2.093 178.239 176.300 -0.256 0.000 1.066 48 M CA 1.340 56.304 55.300 -0.560 0.000 1.127 48 M CB -0.271 31.975 32.600 -0.589 0.000 1.379 48 M HN 0.311 nan 8.290 nan 0.000 0.420 49 K N 0.574 120.832 120.400 -0.237 0.000 2.057 49 K HA -0.090 4.231 4.320 0.002 0.000 0.207 49 K C 2.074 178.621 176.600 -0.088 0.000 1.049 49 K CA 1.492 57.728 56.287 -0.084 0.000 0.931 49 K CB -0.273 32.184 32.500 -0.072 0.000 0.714 49 K HN 0.275 nan 8.250 nan 0.000 0.440 50 A N 1.301 124.041 122.820 -0.133 0.000 1.972 50 A HA -0.149 4.172 4.320 0.002 0.000 0.219 50 A C 1.824 179.368 177.584 -0.066 0.000 1.169 50 A CA 1.337 53.319 52.037 -0.093 0.000 0.635 50 A CB -0.219 18.718 19.000 -0.104 0.000 0.810 50 A HN 0.217 nan 8.150 nan 0.000 0.446 51 R N -0.848 119.603 120.500 -0.082 0.000 2.362 51 R HA 0.107 4.449 4.340 0.002 0.000 0.227 51 R C -0.343 175.949 176.300 -0.014 0.000 0.905 51 R CA 0.197 56.275 56.100 -0.037 0.000 1.067 51 R CB 0.201 30.485 30.300 -0.027 0.000 1.078 51 R HN 0.518 nan 8.270 nan 0.000 0.516 52 N N 1.018 119.706 118.700 -0.018 0.000 2.740 52 N HA -0.205 4.536 4.740 0.002 0.000 0.248 52 N C -0.806 174.721 175.510 0.028 0.000 1.062 52 N CA 0.926 53.980 53.050 0.008 0.000 0.704 52 N CB -1.428 37.064 38.487 0.008 0.000 0.968 52 N HN 0.306 nan 8.380 nan 0.000 0.547 53 I N 1.262 121.848 120.570 0.028 0.000 2.312 53 I HA 0.208 4.379 4.170 0.002 0.000 0.291 53 I C -1.873 174.316 176.117 0.119 0.000 1.031 53 I CA -1.733 59.606 61.300 0.066 0.000 1.293 53 I CB 0.934 38.962 38.000 0.047 0.000 1.403 53 I HN -0.224 nan 8.210 nan 0.000 0.484 54 P HA 0.159 nan 4.420 nan 0.000 0.271 54 P C -1.037 176.351 177.300 0.147 0.000 1.216 54 P CA 0.086 63.233 63.100 0.077 0.000 0.771 54 P CB 0.305 32.042 31.700 0.062 0.000 0.864 55 F N 0.240 120.138 119.950 -0.088 0.000 2.613 55 F HA 0.853 5.380 4.527 0.001 0.000 0.310 55 F C -0.251 175.334 175.800 -0.357 0.000 1.085 55 F CA -0.880 57.036 58.000 -0.141 0.000 0.945 55 F CB 1.161 40.083 39.000 -0.131 0.000 1.298 55 F HN 0.406 nan 8.300 nan 0.000 0.455 56 G N 0.424 108.963 108.800 -0.435 0.000 3.108 56 G HA2 0.672 4.633 3.960 0.002 0.000 0.268 56 G HA3 0.672 4.633 3.960 0.002 0.000 0.268 56 G C -1.746 173.074 174.900 -0.132 0.000 1.361 56 G CA -1.236 43.289 45.100 -0.958 0.000 1.047 56 G HN 0.780 nan 8.290 nan 0.000 0.540 57 S N -1.234 114.403 115.700 -0.106 0.000 2.548 57 S HA 0.689 5.160 4.470 0.002 0.000 0.286 57 S C -1.459 173.544 174.600 0.671 0.000 1.098 57 S CA -0.447 57.913 58.200 0.267 0.000 0.930 57 S CB 1.547 64.710 63.200 -0.061 0.000 1.070 57 S HN 0.795 nan 8.310 nan 0.000 0.480 58 Y N -0.366 120.240 120.300 0.511 0.000 2.576 58 Y HA 0.918 5.469 4.550 0.002 0.000 0.346 58 Y C -0.884 174.968 175.900 -0.080 0.000 1.018 58 Y CA -1.409 56.925 58.100 0.391 0.000 1.050 58 Y CB 1.005 39.688 38.460 0.373 0.000 1.280 58 Y HN 0.744 nan 8.280 nan 0.000 0.474 59 A N 2.914 125.531 122.820 -0.337 0.000 2.393 59 A HA 0.598 4.919 4.320 0.002 0.000 0.306 59 A C -2.050 175.494 177.584 -0.066 0.000 1.050 59 A CA -0.683 51.056 52.037 -0.496 0.000 0.724 59 A CB 0.753 19.134 19.000 -1.032 0.000 1.248 59 A HN 0.825 nan 8.150 nan 0.000 0.424 60 F N 2.200 122.103 119.950 -0.078 0.000 2.467 60 F HA 0.420 4.948 4.527 0.002 0.000 0.362 60 F C 0.298 176.016 175.800 -0.135 0.000 1.090 60 F CA -0.019 57.956 58.000 -0.042 0.000 1.202 60 F CB 0.473 39.483 39.000 0.017 0.000 1.113 60 F HN 0.592 nan 8.300 nan 0.000 0.541 61 C N 6.599 125.643 119.300 -0.428 0.000 2.388 61 C HA 0.459 4.920 4.460 0.002 0.000 0.362 61 C C 0.930 175.692 174.990 -0.381 0.000 1.266 61 C CA -0.702 58.039 59.018 -0.462 0.000 2.028 61 C CB 0.873 28.125 27.740 -0.812 0.000 2.440 61 C HN 0.798 nan 8.230 nan 0.000 0.547 62 R N 1.078 121.420 120.500 -0.263 0.000 2.569 62 R HA 0.116 4.457 4.340 0.002 0.000 0.422 62 R C -0.433 175.772 176.300 -0.158 0.000 0.980 62 R CA -0.133 55.873 56.100 -0.156 0.000 1.164 62 R CB -0.126 30.201 30.300 0.045 0.000 1.520 62 R HN 0.777 nan 8.270 nan 0.000 0.567 63 F N 0.043 119.989 119.950 -0.006 0.000 2.506 63 F HA 0.168 4.696 4.527 0.002 0.000 0.351 63 F C 1.420 177.213 175.800 -0.012 0.000 1.136 63 F CA -0.984 57.026 58.000 0.016 0.000 1.298 63 F CB 0.401 39.428 39.000 0.045 0.000 1.145 63 F HN -0.214 nan 8.300 nan 0.000 0.593 64 V N -1.278 118.788 119.914 0.253 0.000 3.477 64 V HA 0.428 4.550 4.120 0.002 0.000 0.297 64 V C 0.106 176.279 176.094 0.132 0.000 1.433 64 V CA 0.586 62.973 62.300 0.145 0.000 1.052 64 V CB -0.994 30.879 31.823 0.084 0.000 0.895 64 V HN 1.145 nan 8.190 nan 0.000 0.438 65 S N -2.228 113.561 115.700 0.148 0.000 2.636 65 S HA 0.499 4.971 4.470 0.002 0.000 0.266 65 S C 0.160 174.759 174.600 -0.001 0.000 1.147 65 S CA 0.208 58.446 58.200 0.063 0.000 0.815 65 S CB 1.430 64.656 63.200 0.042 0.000 1.119 65 S HN 0.005 nan 8.310 nan 0.000 0.470 66 V N 1.610 121.499 119.914 -0.043 0.000 2.295 66 V HA -0.092 4.030 4.120 0.002 0.000 0.246 66 V C 2.580 178.628 176.094 -0.077 0.000 1.049 66 V CA 2.210 64.452 62.300 -0.097 0.000 1.024 66 V CB -0.853 30.927 31.823 -0.072 0.000 0.648 66 V HN 0.876 nan 8.190 nan 0.000 0.447 67 E N -0.259 119.921 120.200 -0.034 0.000 2.152 67 E HA -0.216 4.135 4.350 0.002 0.000 0.192 67 E C 1.930 178.531 176.600 0.001 0.000 0.983 67 E CA 1.377 57.764 56.400 -0.022 0.000 0.818 67 E CB -0.270 29.424 29.700 -0.010 0.000 0.758 67 E HN 0.696 nan 8.360 nan 0.000 0.467 68 D N 0.671 121.089 120.400 0.030 0.000 2.144 68 D HA -0.073 4.568 4.640 0.002 0.000 0.200 68 D C 1.884 178.254 176.300 0.117 0.000 0.978 68 D CA 1.314 55.363 54.000 0.081 0.000 0.833 68 D CB 0.050 40.919 40.800 0.115 0.000 0.961 68 D HN 0.098 nan 8.370 nan 0.000 0.470 69 A N 0.474 123.319 122.820 0.042 0.000 1.940 69 A HA -0.205 4.116 4.320 0.002 0.000 0.219 69 A C 2.097 179.698 177.584 0.029 0.000 1.176 69 A CA 1.475 53.507 52.037 -0.008 0.000 0.631 69 A CB -0.447 18.230 19.000 -0.537 0.000 0.814 69 A HN 0.213 nan 8.150 nan 0.000 0.446 70 K N -0.492 119.879 120.400 -0.050 0.000 2.057 70 K HA -0.054 4.267 4.320 0.002 0.000 0.206 70 K C 1.861 178.425 176.600 -0.059 0.000 1.050 70 K CA 1.349 57.582 56.287 -0.091 0.000 0.935 70 K CB -0.352 32.098 32.500 -0.084 0.000 0.715 70 K HN 0.318 nan 8.250 nan 0.000 0.439 71 V N 1.608 121.526 119.914 0.006 0.000 2.295 71 V HA -0.244 3.877 4.120 0.002 0.000 0.246 71 V C 2.260 178.398 176.094 0.074 0.000 1.049 71 V CA 1.804 64.124 62.300 0.033 0.000 1.024 71 V CB -0.387 31.469 31.823 0.055 0.000 0.648 71 V HN 0.372 nan 8.190 nan 0.000 0.447 72 E N -0.001 120.291 120.200 0.152 0.000 2.110 72 E HA -0.216 4.135 4.350 0.002 0.000 0.193 72 E C 2.247 178.968 176.600 0.201 0.000 0.988 72 E CA 1.288 57.852 56.400 0.274 0.000 0.804 72 E CB -0.211 29.787 29.700 0.496 0.000 0.745 72 E HN 0.583 nan 8.360 nan 0.000 0.458 73 A N 1.114 123.841 122.820 -0.155 0.000 1.930 73 A HA -0.178 4.143 4.320 0.002 0.000 0.217 73 A C 2.132 179.613 177.584 -0.171 0.000 1.175 73 A CA 1.466 53.136 52.037 -0.611 0.000 0.627 73 A CB -0.458 17.942 19.000 -1.000 0.000 0.815 73 A HN 0.173 nan 8.150 nan 0.000 0.443 74 R N -0.357 120.084 120.500 -0.097 0.000 2.092 74 R HA -0.142 4.199 4.340 0.002 0.000 0.231 74 R C 1.377 177.734 176.300 0.095 0.000 1.119 74 R CA 1.643 57.734 56.100 -0.015 0.000 0.970 74 R CB -0.294 29.989 30.300 -0.028 0.000 0.864 74 R HN 0.445 nan 8.270 nan 0.000 0.440 75 D N 0.132 120.601 120.400 0.116 0.000 2.104 75 D HA -0.201 4.441 4.640 0.002 0.000 0.194 75 D C 1.607 178.050 176.300 0.238 0.000 0.994 75 D CA 1.041 55.132 54.000 0.152 0.000 0.830 75 D CB -0.343 40.547 40.800 0.150 0.000 0.959 75 D HN 0.165 nan 8.370 nan 0.000 0.452 76 F N 1.276 121.294 119.950 0.114 0.000 2.069 76 F HA -0.191 4.337 4.527 0.002 0.000 0.298 76 F C 2.221 178.173 175.800 0.252 0.000 1.113 76 F CA 1.234 59.350 58.000 0.194 0.000 1.214 76 F CB -0.906 38.257 39.000 0.273 0.000 0.978 76 F HN 0.147 nan 8.300 nan 0.000 0.474 77 W N 1.644 122.809 121.300 -0.225 0.000 2.335 77 W HA -0.280 4.381 4.660 0.002 0.000 0.311 77 W C 1.932 178.361 176.519 -0.149 0.000 1.213 77 W CA 1.845 58.870 57.345 -0.533 0.000 1.274 77 W CB -0.663 28.445 29.460 -0.587 0.000 1.148 77 W HN 0.059 nan 8.180 nan 0.000 0.498 78 N N 0.535 119.233 118.700 -0.002 0.000 2.188 78 N HA -0.129 4.612 4.740 0.002 0.000 0.184 78 N C 1.767 177.251 175.510 -0.044 0.000 1.018 78 N CA 1.465 54.478 53.050 -0.060 0.000 0.858 78 N CB -0.587 37.927 38.487 0.046 0.000 0.989 78 N HN 0.301 nan 8.380 nan 0.000 0.426 79 R N 0.123 120.638 120.500 0.026 0.000 2.200 79 R HA 0.125 4.466 4.340 0.002 0.000 0.208 79 R C 1.188 177.499 176.300 0.019 0.000 1.033 79 R CA 0.374 56.488 56.100 0.023 0.000 1.000 79 R CB -0.056 30.260 30.300 0.027 0.000 0.906 79 R HN 0.048 nan 8.270 nan 0.000 0.462 80 G N 0.357 109.199 108.800 0.071 0.000 2.507 80 G HA2 0.069 4.030 3.960 0.002 0.000 0.271 80 G HA3 0.069 4.030 3.960 0.002 0.000 0.271 80 G C -1.235 173.785 174.900 0.199 0.000 1.189 80 G CA -0.512 44.653 45.100 0.108 0.000 0.859 80 G HN 0.034 nan 8.290 nan 0.000 0.542 81 D N -0.340 120.232 120.400 0.287 0.000 2.350 81 D HA 0.221 4.862 4.640 0.002 0.000 0.249 81 D C 1.307 177.659 176.300 0.086 0.000 1.119 81 D CA -0.475 53.631 54.000 0.176 0.000 0.886 81 D CB 0.823 41.757 40.800 0.223 0.000 1.195 81 D HN 0.077 nan 8.370 nan 0.000 0.437 82 K N 2.343 122.751 120.400 0.014 0.000 2.439 82 K HA -0.050 4.271 4.320 0.002 0.000 0.197 82 K C 0.301 176.919 176.600 0.031 0.000 1.041 82 K CA 0.595 56.873 56.287 -0.015 0.000 0.970 82 K CB 0.171 32.619 32.500 -0.087 0.000 0.773 82 K HN 0.522 nan 8.250 nan 0.000 0.479 83 D N 0.814 121.216 120.400 0.004 0.000 2.340 83 D HA 0.007 4.648 4.640 0.002 0.000 0.220 83 D C -0.145 175.896 176.300 -0.431 0.000 1.039 83 D CA 0.178 54.115 54.000 -0.105 0.000 0.866 83 D CB 0.151 40.935 40.800 -0.027 0.000 0.913 83 D HN -0.108 nan 8.370 nan 0.000 0.523 84 S N 0.623 116.056 115.700 -0.445 0.000 2.593 84 S HA -0.014 4.457 4.470 0.002 0.000 0.300 84 S C 1.757 176.001 174.600 -0.593 0.000 1.267 84 S CA -0.138 57.570 58.200 -0.821 0.000 1.065 84 S CB 0.817 63.404 63.200 -1.022 0.000 0.807 84 S HN 0.211 nan 8.310 nan 0.000 0.499 85 L N 2.511 123.308 121.223 -0.710 0.000 2.291 85 L HA 0.095 4.436 4.340 0.002 0.000 0.214 85 L C 0.220 177.113 176.870 0.039 0.000 1.120 85 L CA 0.813 55.474 54.840 -0.299 0.000 0.799 85 L CB -0.265 41.672 42.059 -0.203 0.000 0.925 85 L HN 0.761 nan 8.230 nan 0.000 0.446 86 F N -4.801 115.156 119.950 0.012 0.000 2.858 86 F HA 0.503 5.031 4.527 0.002 0.000 0.319 86 F C -2.028 173.834 175.800 0.104 0.000 1.166 86 F CA -2.004 56.172 58.000 0.293 0.000 0.899 86 F CB 0.391 39.710 39.000 0.532 0.000 1.332 86 F HN -0.326 nan 8.300 nan 0.000 0.461 87 W N 1.141 122.866 121.300 0.709 0.000 2.957 87 W HA 0.754 5.415 4.660 0.002 0.000 0.336 87 W C -1.698 175.284 176.519 0.772 0.000 1.087 87 W CA -1.041 56.667 57.345 0.606 0.000 1.235 87 W CB 2.195 31.833 29.460 0.296 0.000 1.399 87 W HN 0.448 nan 8.180 nan 0.000 0.480 88 V N 3.238 123.814 119.914 1.103 0.000 2.448 88 V HA 0.727 4.849 4.120 0.002 0.000 0.295 88 V C 0.024 176.525 176.094 0.678 0.000 1.025 88 V CA -1.170 61.630 62.300 0.833 0.000 0.859 88 V CB 1.334 33.714 31.823 0.928 0.000 0.988 88 V HN 0.626 nan 8.190 nan 0.000 0.431 89 A N 3.114 126.218 122.820 0.474 0.000 2.309 89 A HA 0.510 4.831 4.320 0.002 0.000 0.290 89 A C -0.167 177.443 177.584 0.042 0.000 1.206 89 A CA -0.171 51.958 52.037 0.153 0.000 0.850 89 A CB 0.157 19.197 19.000 0.066 0.000 1.118 89 A HN 0.795 nan 8.150 nan 0.000 0.523 90 D N 3.047 123.387 120.400 -0.101 0.000 2.454 90 D HA 0.351 4.993 4.640 0.002 0.000 0.225 90 D C -0.579 175.477 176.300 -0.406 0.000 1.081 90 D CA -0.192 53.715 54.000 -0.154 0.000 0.864 90 D CB 1.149 41.843 40.800 -0.177 0.000 1.040 90 D HN 0.417 nan 8.370 nan 0.000 0.517 91 V N 1.601 121.379 119.914 -0.226 0.000 2.334 91 V HA 0.586 4.707 4.120 0.002 0.000 0.281 91 V C 0.305 176.375 176.094 -0.039 0.000 1.016 91 V CA -0.347 61.788 62.300 -0.275 0.000 0.832 91 V CB 1.393 33.121 31.823 -0.159 0.000 0.999 91 V HN 0.466 nan 8.190 nan 0.000 0.439 92 E N 3.148 123.257 120.200 -0.151 0.000 2.568 92 E HA 0.302 4.653 4.350 0.002 0.000 0.220 92 E C -0.278 176.452 176.600 0.217 0.000 0.869 92 E CA 0.053 56.501 56.400 0.081 0.000 1.268 92 E CB 1.920 31.671 29.700 0.085 0.000 1.252 92 E HN 0.616 nan 8.360 nan 0.000 0.606 93 V N 1.637 121.636 119.914 0.142 0.000 2.628 93 V HA 0.217 4.338 4.120 0.002 0.000 0.306 93 V C 0.011 176.147 176.094 0.070 0.000 1.045 93 V CA -0.714 61.685 62.300 0.165 0.000 0.905 93 V CB 1.930 33.848 31.823 0.158 0.000 0.997 93 V HN 0.022 nan 8.190 nan 0.000 0.436 94 T N 2.550 117.191 114.554 0.145 0.000 3.182 94 T HA 0.094 4.446 4.350 0.002 0.000 0.274 94 T C 1.244 175.911 174.700 -0.055 0.000 0.997 94 T CA 0.387 62.502 62.100 0.026 0.000 1.082 94 T CB -0.073 68.891 68.868 0.159 0.000 1.005 94 T HN 0.998 nan 8.240 nan 0.000 0.688 95 T N -0.289 114.163 114.554 -0.171 0.000 3.057 95 T HA 0.260 4.611 4.350 0.002 0.000 0.254 95 T C 0.632 175.297 174.700 -0.059 0.000 1.094 95 T CA -0.155 61.870 62.100 -0.123 0.000 1.088 95 T CB -0.211 68.528 68.868 -0.215 0.000 0.934 95 T HN 0.655 nan 8.240 nan 0.000 0.497 96 M N -1.384 118.183 119.600 -0.055 0.000 2.575 96 M HA 0.703 5.185 4.480 0.002 0.000 0.284 96 M C 0.287 176.582 176.300 -0.009 0.000 1.253 96 M CA -0.948 54.357 55.300 0.009 0.000 0.861 96 M CB 1.905 34.552 32.600 0.078 0.000 1.733 96 M HN -0.278 nan 8.290 nan 0.000 0.462 97 S N -0.041 115.666 115.700 0.011 0.000 2.356 97 S HA -0.107 4.365 4.470 0.002 0.000 0.223 97 S C 0.573 175.179 174.600 0.010 0.000 1.032 97 S CA 1.718 59.928 58.200 0.016 0.000 1.005 97 S CB -0.241 62.972 63.200 0.021 0.000 0.867 97 S HN 0.867 nan 8.310 nan 0.000 0.449 98 D N 1.107 121.511 120.400 0.007 0.000 2.563 98 D HA 0.173 4.814 4.640 0.002 0.000 0.222 98 D C 0.855 177.147 176.300 -0.015 0.000 1.145 98 D CA -0.108 53.894 54.000 0.003 0.000 1.001 98 D CB 0.015 40.816 40.800 0.002 0.000 1.049 98 D HN 0.047 nan 8.370 nan 0.000 0.515 99 M N 1.297 120.861 119.600 -0.060 0.000 2.296 99 M HA -0.094 4.387 4.480 0.002 0.000 0.265 99 M C 1.961 178.217 176.300 -0.075 0.000 1.064 99 M CA 0.789 55.994 55.300 -0.160 0.000 1.109 99 M CB -0.523 31.683 32.600 -0.657 0.000 1.396 99 M HN 0.400 nan 8.290 nan 0.000 0.430 100 R N 0.360 120.843 120.500 -0.029 0.000 2.075 100 R HA -0.091 4.251 4.340 0.002 0.000 0.232 100 R C 2.050 178.329 176.300 -0.035 0.000 1.126 100 R CA 1.648 57.737 56.100 -0.017 0.000 0.963 100 R CB -0.148 30.149 30.300 -0.006 0.000 0.858 100 R HN 0.305 nan 8.270 nan 0.000 0.435 101 A N 0.220 123.017 122.820 -0.038 0.000 1.902 101 A HA -0.063 4.258 4.320 0.002 0.000 0.217 101 A C 2.349 179.858 177.584 -0.125 0.000 1.181 101 A CA 1.711 53.713 52.037 -0.059 0.000 0.623 101 A CB -1.109 17.866 19.000 -0.043 0.000 0.818 101 A HN 0.564 nan 8.150 nan 0.000 0.443 102 G N -1.144 107.561 108.800 -0.159 0.000 2.404 102 G HA2 -0.129 3.832 3.960 0.002 0.000 0.215 102 G HA3 -0.129 3.832 3.960 0.002 0.000 0.215 102 G C 1.579 176.055 174.900 -0.706 0.000 1.174 102 G CA 1.631 46.444 45.100 -0.479 0.000 0.780 102 G HN 0.426 nan 8.290 nan 0.000 0.537 103 T N 0.462 114.866 114.554 -0.250 0.000 2.746 103 T HA -0.145 4.207 4.350 0.002 0.000 0.267 103 T C 2.360 177.038 174.700 -0.038 0.000 1.039 103 T CA 1.678 63.742 62.100 -0.060 0.000 1.142 103 T CB -0.187 68.716 68.868 0.058 0.000 0.866 103 T HN 0.307 nan 8.240 nan 0.000 0.444 104 Q N 1.099 120.871 119.800 -0.047 0.000 2.124 104 Q HA 0.073 4.414 4.340 0.002 0.000 0.202 104 Q C 2.261 178.244 176.000 -0.027 0.000 0.977 104 Q CA 1.595 57.392 55.803 -0.009 0.000 0.850 104 Q CB -0.613 28.120 28.738 -0.008 0.000 0.901 104 Q HN 0.522 nan 8.270 nan 0.000 0.429 105 A N -0.538 122.224 122.820 -0.097 0.000 1.898 105 A HA -0.139 4.182 4.320 0.002 0.000 0.216 105 A C 1.977 179.506 177.584 -0.092 0.000 1.181 105 A CA 1.238 53.210 52.037 -0.109 0.000 0.620 105 A CB -0.978 17.928 19.000 -0.158 0.000 0.819 105 A HN 0.556 nan 8.150 nan 0.000 0.442 106 F N 0.651 120.433 119.950 -0.279 0.000 2.069 106 F HA -0.216 4.312 4.527 0.002 0.000 0.298 106 F C 2.050 177.790 175.800 -0.099 0.000 1.113 106 F CA 2.079 59.975 58.000 -0.173 0.000 1.214 106 F CB -0.216 38.694 39.000 -0.151 0.000 0.978 106 F HN 0.186 nan 8.300 nan 0.000 0.474 107 I N 0.231 120.903 120.570 0.171 0.000 2.163 107 I HA -0.341 3.830 4.170 0.002 0.000 0.243 107 I C 1.997 177.982 176.117 -0.220 0.000 1.085 107 I CA 1.698 62.980 61.300 -0.029 0.000 1.347 107 I CB -0.626 37.387 38.000 0.021 0.000 1.044 107 I HN 0.138 nan 8.210 nan 0.000 0.408 108 D N 0.331 120.694 120.400 -0.061 0.000 2.149 108 D HA -0.225 4.416 4.640 0.002 0.000 0.198 108 D C 2.014 178.255 176.300 -0.099 0.000 0.990 108 D CA 1.157 55.164 54.000 0.011 0.000 0.839 108 D CB -0.213 40.602 40.800 0.025 0.000 0.948 108 D HN 0.318 nan 8.370 nan 0.000 0.460 109 E N 0.554 120.638 120.200 -0.193 0.000 2.072 109 E HA -0.096 4.255 4.350 0.002 0.000 0.191 109 E C 2.162 178.522 176.600 -0.401 0.000 0.985 109 E CA 0.623 56.862 56.400 -0.268 0.000 0.801 109 E CB -0.349 29.184 29.700 -0.278 0.000 0.750 109 E HN 0.238 nan 8.360 nan 0.000 0.452 110 L N -0.367 120.570 121.223 -0.477 0.000 2.012 110 L HA -0.226 4.115 4.340 0.002 0.000 0.210 110 L C 2.323 178.826 176.870 -0.613 0.000 1.073 110 L CA 1.501 55.957 54.840 -0.640 0.000 0.748 110 L CB -0.645 41.090 42.059 -0.540 0.000 0.891 110 L HN 0.245 nan 8.230 nan 0.000 0.431 111 Y N -0.246 119.855 120.300 -0.333 0.000 2.165 111 Y HA -0.262 4.289 4.550 0.002 0.000 0.286 111 Y C 2.809 178.508 175.900 -0.335 0.000 1.155 111 Y CA 1.340 59.273 58.100 -0.277 0.000 1.164 111 Y CB -0.700 37.675 38.460 -0.142 0.000 0.978 111 Y HN 0.106 nan 8.280 nan 0.000 0.513 112 R N 0.379 120.786 120.500 -0.155 0.000 2.096 112 R HA -0.148 4.193 4.340 0.002 0.000 0.235 112 R C 1.849 177.949 176.300 -0.335 0.000 1.127 112 R CA 1.288 57.268 56.100 -0.200 0.000 0.968 112 R CB -0.462 29.735 30.300 -0.172 0.000 0.861 112 R HN 0.360 nan 8.270 nan 0.000 0.440 113 L N -1.168 119.705 121.223 -0.583 0.000 2.376 113 L HA 0.084 4.425 4.340 0.002 0.000 0.219 113 L C 1.392 177.678 176.870 -0.973 0.000 1.133 113 L CA 0.950 55.264 54.840 -0.877 0.000 0.816 113 L CB 0.227 41.406 42.059 -1.467 0.000 0.933 113 L HN 0.664 nan 8.230 nan 0.000 0.449 114 G N -1.156 107.161 108.800 -0.805 0.000 2.273 114 G HA2 -0.139 3.822 3.960 0.002 0.000 0.162 114 G HA3 -0.139 3.822 3.960 0.002 0.000 0.162 114 G C 0.352 175.031 174.900 -0.369 0.000 1.006 114 G CA -0.256 44.562 45.100 -0.469 0.000 0.704 114 G HN 0.365 nan 8.290 nan 0.000 0.487 115 A N 0.541 122.937 122.820 -0.707 0.000 2.546 115 A HA 0.577 4.898 4.320 0.002 0.000 0.243 115 A C 1.245 178.919 177.584 0.150 0.000 1.063 115 A CA 1.284 53.186 52.037 -0.224 0.000 0.757 115 A CB 0.280 18.987 19.000 -0.489 0.000 0.991 115 A HN 0.392 nan 8.150 nan 0.000 0.503 116 K N 0.985 121.556 120.400 0.284 0.000 2.242 116 K HA 0.055 4.377 4.320 0.002 0.000 0.200 116 K C -0.053 176.767 176.600 0.367 0.000 1.050 116 K CA 0.910 57.355 56.287 0.263 0.000 0.981 116 K CB 0.168 32.774 32.500 0.177 0.000 0.795 116 K HN 0.647 nan 8.250 nan 0.000 0.477 117 K N 1.370 122.053 120.400 0.471 0.000 2.507 117 K HA 0.381 4.702 4.320 0.002 0.000 0.252 117 K C -1.462 175.528 176.600 0.651 0.000 0.943 117 K CA -0.476 56.132 56.287 0.535 0.000 0.808 117 K CB 2.878 35.618 32.500 0.400 0.000 1.142 117 K HN -0.233 nan 8.250 nan 0.000 0.426 118 V N 1.581 121.814 119.914 0.533 0.000 2.638 118 V HA 0.624 4.745 4.120 0.002 0.000 0.306 118 V C 0.095 176.250 176.094 0.100 0.000 1.052 118 V CA -0.777 61.721 62.300 0.330 0.000 0.885 118 V CB 1.993 33.757 31.823 -0.098 0.000 0.999 118 V HN 0.936 nan 8.190 nan 0.000 0.424 119 G N 2.643 111.371 108.800 -0.120 0.000 2.511 119 G HA2 0.714 4.675 3.960 0.002 0.000 0.318 119 G HA3 0.714 4.675 3.960 0.002 0.000 0.318 119 G C -1.830 172.975 174.900 -0.159 0.000 1.210 119 G CA -0.710 43.866 45.100 -0.873 0.000 0.969 119 G HN 0.593 nan 8.290 nan 0.000 0.484 120 L N 0.761 121.920 121.223 -0.107 0.000 2.343 120 L HA 0.585 4.926 4.340 0.002 0.000 0.278 120 L C -1.390 175.615 176.870 0.224 0.000 0.996 120 L CA -1.203 53.696 54.840 0.098 0.000 0.831 120 L CB 1.363 43.456 42.059 0.057 0.000 1.232 120 L HN 0.545 nan 8.230 nan 0.000 0.413 121 Y N 5.140 125.485 120.300 0.074 0.000 2.341 121 Y HA 0.634 5.185 4.550 0.002 0.000 0.340 121 Y C -1.084 174.745 175.900 -0.117 0.000 0.997 121 Y CA -0.392 57.656 58.100 -0.087 0.000 1.149 121 Y CB 1.476 39.649 38.460 -0.479 0.000 1.171 121 Y HN 0.499 nan 8.280 nan 0.000 0.494 122 V N 7.131 126.825 119.914 -0.367 0.000 2.604 122 V HA 0.723 4.844 4.120 0.002 0.000 0.305 122 V C 0.302 176.133 176.094 -0.438 0.000 1.043 122 V CA -0.231 61.923 62.300 -0.243 0.000 0.888 122 V CB 1.237 32.992 31.823 -0.113 0.000 0.995 122 V HN 1.023 nan 8.190 nan 0.000 0.429 123 G N 3.214 111.861 108.800 -0.255 0.000 2.699 123 G HA2 0.159 4.120 3.960 0.002 0.000 0.246 123 G HA3 0.159 4.120 3.960 0.002 0.000 0.246 123 G C -0.384 174.382 174.900 -0.223 0.000 1.219 123 G CA -0.131 44.854 45.100 -0.191 0.000 0.866 123 G HN 1.003 nan 8.290 nan 0.000 0.572 124 H N -1.104 117.817 119.070 -0.249 0.000 2.964 124 H HA 0.171 4.728 4.556 0.002 0.000 0.328 124 H C 0.986 176.147 175.328 -0.279 0.000 1.030 124 H CA 1.541 57.386 56.048 -0.338 0.000 1.445 124 H CB -0.035 29.483 29.762 -0.407 0.000 1.449 124 H HN 0.912 nan 8.280 nan 0.000 0.581 125 H N 1.171 119.983 119.070 -0.430 0.000 3.636 125 H HA -0.172 4.386 4.556 0.002 0.000 0.179 125 H C 1.075 176.203 175.328 -0.334 0.000 0.968 125 H CA 0.981 56.862 56.048 -0.278 0.000 1.220 125 H CB -0.424 29.263 29.762 -0.125 0.000 1.023 125 H HN 0.502 nan 8.280 nan 0.000 0.366 126 K N 0.160 120.339 120.400 -0.368 0.000 2.361 126 K HA 0.099 4.420 4.320 0.002 0.000 0.194 126 K C 1.323 177.569 176.600 -0.590 0.000 1.032 126 K CA 0.595 56.457 56.287 -0.707 0.000 1.048 126 K CB -0.142 31.674 32.500 -1.140 0.000 0.842 126 K HN 0.386 nan 8.250 nan 0.000 0.526 127 Y N 2.919 122.856 120.300 -0.605 0.000 2.069 127 Y HA -0.314 4.237 4.550 0.002 0.000 0.278 127 Y C 1.854 177.486 175.900 -0.446 0.000 1.175 127 Y CA 2.097 59.831 58.100 -0.610 0.000 1.134 127 Y CB 0.250 38.038 38.460 -1.120 0.000 0.965 127 Y HN 0.164 nan 8.280 nan 0.000 0.498 128 E N -0.820 119.229 120.200 -0.251 0.000 2.158 128 E HA -0.147 4.204 4.350 0.002 0.000 0.191 128 E C 2.079 178.616 176.600 -0.106 0.000 0.982 128 E CA 0.754 57.086 56.400 -0.113 0.000 0.823 128 E CB -0.068 29.640 29.700 0.014 0.000 0.766 128 E HN 0.516 nan 8.360 nan 0.000 0.468 129 E N 0.439 120.539 120.200 -0.167 0.000 2.058 129 E HA -0.151 4.200 4.350 0.002 0.000 0.194 129 E C 1.489 178.168 176.600 0.131 0.000 0.997 129 E CA 1.004 57.354 56.400 -0.084 0.000 0.801 129 E CB -0.094 29.452 29.700 -0.256 0.000 0.746 129 E HN 0.250 nan 8.360 nan 0.000 0.450 130 F N -0.246 119.633 119.950 -0.118 0.000 2.732 130 F HA 0.281 4.809 4.527 0.002 0.000 0.303 130 F C 1.484 177.198 175.800 -0.143 0.000 1.110 130 F CA 0.214 58.147 58.000 -0.112 0.000 1.355 130 F CB -0.382 38.544 39.000 -0.123 0.000 1.081 130 F HN 0.032 nan 8.300 nan 0.000 0.565 131 G N 0.680 109.473 108.800 -0.012 0.000 2.273 131 G HA2 -0.275 3.686 3.960 0.002 0.000 0.280 131 G HA3 -0.275 3.686 3.960 0.002 0.000 0.280 131 G C 1.454 176.235 174.900 -0.199 0.000 1.047 131 G CA 0.458 45.503 45.100 -0.092 0.000 0.869 131 G HN 0.568 nan 8.290 nan 0.000 0.502 132 A N -0.242 122.331 122.820 -0.412 0.000 1.986 132 A HA 0.211 4.533 4.320 0.002 0.000 0.220 132 A C 2.833 180.135 177.584 -0.470 0.000 1.171 132 A CA 2.441 54.156 52.037 -0.537 0.000 0.640 132 A CB -0.681 17.769 19.000 -0.917 0.000 0.811 132 A HN 1.948 nan 8.150 nan 0.000 0.451 133 A N -0.846 121.680 122.820 -0.490 0.000 2.024 133 A HA -0.195 4.127 4.320 0.002 0.000 0.220 133 A C 1.988 179.543 177.584 -0.047 0.000 1.164 133 A CA 1.614 53.578 52.037 -0.121 0.000 0.643 133 A CB -0.412 18.615 19.000 0.045 0.000 0.806 133 A HN 0.706 nan 8.150 nan 0.000 0.451 134 Q N -0.758 119.000 119.800 -0.070 0.000 2.392 134 Q HA 0.212 4.553 4.340 0.002 0.000 0.203 134 Q C -0.171 175.821 176.000 -0.014 0.000 0.917 134 Q CA -0.228 55.560 55.803 -0.025 0.000 0.939 134 Q CB 0.348 29.072 28.738 -0.023 0.000 1.063 134 Q HN 0.459 nan 8.270 nan 0.000 0.516 135 I N 2.134 122.688 120.570 -0.028 0.000 2.529 135 I HA 0.029 4.200 4.170 0.002 0.000 0.284 135 I C 0.274 176.417 176.117 0.043 0.000 1.082 135 I CA 0.076 61.379 61.300 0.005 0.000 1.406 135 I CB 0.634 38.630 38.000 -0.007 0.000 1.405 135 I HN -0.074 nan 8.210 nan 0.000 0.548 136 K N 6.633 127.077 120.400 0.072 0.000 2.268 136 K HA 0.406 4.728 4.320 0.002 0.000 0.276 136 K C -0.419 176.292 176.600 0.184 0.000 1.080 136 K CA -0.197 56.153 56.287 0.106 0.000 0.910 136 K CB 1.280 33.834 32.500 0.091 0.000 1.163 136 K HN 0.833 nan 8.250 nan 0.000 0.465 137 C N -1.066 118.347 119.300 0.187 0.000 3.314 137 C HA 0.429 4.891 4.460 0.002 0.000 0.344 137 C C 0.931 176.072 174.990 0.252 0.000 1.461 137 C CA -0.810 58.370 59.018 0.270 0.000 1.249 137 C CB 1.105 28.944 27.740 0.166 0.000 1.632 137 C HN 0.712 nan 8.230 nan 0.000 0.452 138 D N 0.194 120.791 120.400 0.328 0.000 2.183 138 D HA 0.173 4.815 4.640 0.002 0.000 0.205 138 D C 0.274 176.802 176.300 0.379 0.000 0.962 138 D CA 1.918 56.173 54.000 0.426 0.000 0.849 138 D CB 0.207 41.425 40.800 0.696 0.000 0.978 138 D HN 0.703 nan 8.370 nan 0.000 0.488 139 F N -0.515 119.561 119.950 0.209 0.000 2.686 139 F HA 0.483 5.012 4.527 0.003 0.000 0.311 139 F C -0.870 175.067 175.800 0.228 0.000 1.128 139 F CA -1.173 56.901 58.000 0.124 0.000 0.946 139 F CB 1.321 40.350 39.000 0.049 0.000 1.336 139 F HN -0.293 nan 8.300 nan 0.000 0.457 140 T N -1.492 113.302 114.554 0.401 0.000 2.924 140 T HA 0.648 4.999 4.350 0.002 0.000 0.291 140 T C -2.097 172.950 174.700 0.579 0.000 1.045 140 T CA -0.415 61.898 62.100 0.354 0.000 1.015 140 T CB 2.273 71.312 68.868 0.285 0.000 1.103 140 T HN 1.072 nan 8.240 nan 0.000 0.496 141 W N 2.792 124.251 121.300 0.266 0.000 3.042 141 W HA 0.715 5.377 4.660 0.003 0.000 0.337 141 W C -2.492 174.055 176.519 0.047 0.000 1.086 141 W CA -2.353 55.167 57.345 0.291 0.000 1.236 141 W CB 0.769 30.517 29.460 0.479 0.000 1.381 141 W HN 0.832 nan 8.180 nan 0.000 0.472 142 I N 8.039 128.781 120.570 0.287 0.000 2.619 142 I HA 0.366 4.537 4.170 0.002 0.000 0.292 142 I C -2.157 173.985 176.117 0.041 0.000 1.100 142 I CA -2.218 59.032 61.300 -0.083 0.000 1.043 142 I CB 3.049 41.043 38.000 -0.010 0.000 1.239 142 I HN 0.124 nan 8.210 nan 0.000 0.420 143 P HA 0.395 nan 4.420 nan 0.000 0.290 143 P C -1.238 175.979 177.300 -0.138 0.000 1.276 143 P CA -0.615 62.440 63.100 -0.075 0.000 0.808 143 P CB 1.563 33.162 31.700 -0.167 0.000 0.966 144 R N 2.877 123.280 120.500 -0.162 0.000 2.523 144 R HA 0.356 4.697 4.340 0.002 0.000 0.278 144 R C -1.412 174.870 176.300 -0.029 0.000 1.150 144 R CA -0.538 55.407 56.100 -0.258 0.000 0.987 144 R CB 0.899 31.215 30.300 0.026 0.000 1.232 144 R HN 0.297 nan 8.270 nan 0.000 0.424 145 Y N 2.594 122.992 120.300 0.164 0.000 2.326 145 Y HA 0.443 4.994 4.550 0.002 0.000 0.337 145 Y C 1.424 177.448 175.900 0.207 0.000 1.023 145 Y CA 0.153 58.370 58.100 0.196 0.000 1.143 145 Y CB 1.951 40.470 38.460 0.098 0.000 1.183 145 Y HN 0.935 nan 8.280 nan 0.000 0.485 146 G N 1.171 110.228 108.800 0.429 0.000 2.217 146 G HA2 -0.008 3.953 3.960 0.002 0.000 0.246 146 G HA3 -0.008 3.953 3.960 0.002 0.000 0.246 146 G C -0.006 175.084 174.900 0.318 0.000 0.990 146 G CA -0.030 45.260 45.100 0.316 0.000 0.627 146 G HN 1.260 nan 8.290 nan 0.000 0.522 147 A N -0.754 122.296 122.820 0.384 0.000 2.594 147 A HA 0.765 5.086 4.320 0.002 0.000 0.295 147 A C -0.271 177.350 177.584 0.062 0.000 1.071 147 A CA 0.322 52.496 52.037 0.229 0.000 0.685 147 A CB 1.130 20.182 19.000 0.086 0.000 1.285 147 A HN 0.750 nan 8.150 nan 0.000 0.405 148 K N 1.477 121.675 120.400 -0.337 0.000 2.401 148 K HA 0.388 4.709 4.320 0.002 0.000 0.278 148 K C -2.381 173.803 176.600 -0.694 0.000 1.018 148 K CA -1.223 54.413 56.287 -1.084 0.000 0.981 148 K CB 0.271 32.304 32.500 -0.778 0.000 0.933 148 K HN 0.397 nan 8.250 nan 0.000 0.477 149 P HA -0.034 nan 4.420 nan 0.000 0.268 149 P C -0.685 176.389 177.300 -0.377 0.000 1.208 149 P CA 0.057 62.908 63.100 -0.415 0.000 0.777 149 P CB 0.910 32.411 31.700 -0.333 0.000 0.875 150 A N 1.474 124.066 122.820 -0.380 0.000 2.208 150 A HA 0.041 4.362 4.320 0.002 0.000 0.209 150 A C -0.015 177.150 177.584 -0.699 0.000 1.161 150 A CA 1.000 52.724 52.037 -0.521 0.000 0.782 150 A CB -0.816 17.825 19.000 -0.598 0.000 0.816 150 A HN 0.528 nan 8.150 nan 0.000 0.477 151 Y N -0.212 119.852 120.300 -0.392 0.000 2.509 151 Y HA 0.476 5.027 4.550 0.002 0.000 0.341 151 Y C -2.186 173.467 175.900 -0.411 0.000 1.038 151 Y CA -3.037 54.734 58.100 -0.548 0.000 1.089 151 Y CB 0.979 38.835 38.460 -1.006 0.000 1.241 151 Y HN -0.011 nan 8.280 nan 0.000 0.468 152 P HA 0.196 nan 4.420 nan 0.000 0.271 152 P C -0.986 176.323 177.300 0.016 0.000 1.216 152 P CA -0.054 63.009 63.100 -0.062 0.000 0.776 152 P CB 0.557 32.258 31.700 0.002 0.000 0.881 153 C N 0.404 119.738 119.300 0.057 0.000 3.181 153 C HA 0.353 4.814 4.460 0.002 0.000 0.362 153 C C 0.945 176.039 174.990 0.173 0.000 1.125 153 C CA -0.708 58.407 59.018 0.163 0.000 1.265 153 C CB 1.323 29.185 27.740 0.204 0.000 1.632 153 C HN 0.516 nan 8.230 nan 0.000 0.525 154 D N 0.670 121.206 120.400 0.228 0.000 2.234 154 D HA 0.098 4.740 4.640 0.002 0.000 0.205 154 D C 0.307 176.707 176.300 0.166 0.000 0.962 154 D CA 1.181 55.287 54.000 0.177 0.000 0.855 154 D CB 0.503 41.403 40.800 0.166 0.000 0.951 154 D HN 0.545 nan 8.370 nan 0.000 0.500 155 L N 0.211 121.570 121.223 0.227 0.000 2.386 155 L HA 0.375 4.716 4.340 0.002 0.000 0.271 155 L C -1.446 175.703 176.870 0.465 0.000 0.993 155 L CA -0.991 53.921 54.840 0.119 0.000 0.819 155 L CB 2.787 44.633 42.059 -0.354 0.000 1.294 155 L HN -0.037 nan 8.230 nan 0.000 0.414 156 W N 4.507 125.956 121.300 0.248 0.000 2.554 156 W HA 0.383 5.045 4.660 0.002 0.000 0.324 156 W C -0.857 175.936 176.519 0.457 0.000 1.018 156 W CA -1.073 56.469 57.345 0.328 0.000 1.243 156 W CB 1.227 30.804 29.460 0.196 0.000 1.345 156 W HN 0.462 nan 8.180 nan 0.000 0.441 157 Q N 5.255 125.501 119.800 0.742 0.000 2.337 157 Q HA 0.080 4.421 4.340 0.002 0.000 0.255 157 Q C -0.059 176.141 176.000 0.334 0.000 0.997 157 Q CA -0.116 55.999 55.803 0.520 0.000 0.925 157 Q CB 0.569 29.665 28.738 0.597 0.000 1.212 157 Q HN 0.712 nan 8.270 nan 0.000 0.436 158 Y N 1.238 121.491 120.300 -0.078 0.000 2.445 158 Y HA 0.494 5.045 4.550 0.002 0.000 0.247 158 Y C -0.608 175.423 175.900 0.218 0.000 1.129 158 Y CA -0.715 57.306 58.100 -0.132 0.000 1.251 158 Y CB 0.910 38.804 38.460 -0.943 0.000 1.176 158 Y HN 0.370 nan 8.280 nan 0.000 0.522 159 D N 0.777 121.012 120.400 -0.275 0.000 2.931 159 D HA 0.167 4.809 4.640 0.002 0.000 0.215 159 D C -0.402 175.653 176.300 -0.408 0.000 1.297 159 D CA -0.283 53.530 54.000 -0.311 0.000 0.892 159 D CB 1.839 42.356 40.800 -0.471 0.000 1.642 159 D HN 0.323 nan 8.370 nan 0.000 0.560 160 E N 1.895 121.716 120.200 -0.632 0.000 2.474 160 E HA 0.024 4.375 4.350 0.002 0.000 0.195 160 E C 0.005 176.089 176.600 -0.859 0.000 1.039 160 E CA 0.215 56.142 56.400 -0.787 0.000 0.881 160 E CB 0.667 29.678 29.700 -1.150 0.000 0.970 160 E HN 0.441 nan 8.360 nan 0.000 0.486 161 Y N -0.166 119.980 120.300 -0.256 0.000 2.713 161 Y HA 0.302 4.853 4.550 0.002 0.000 0.269 161 Y C 0.976 176.776 175.900 -0.167 0.000 1.106 161 Y CA -0.735 57.254 58.100 -0.185 0.000 1.174 161 Y CB 0.701 39.068 38.460 -0.155 0.000 1.186 161 Y HN -0.112 nan 8.280 nan 0.000 0.555 162 G N 0.570 109.287 108.800 -0.138 0.000 2.614 162 G HA2 0.302 4.263 3.960 0.002 0.000 0.239 162 G HA3 0.302 4.263 3.960 0.002 0.000 0.239 162 G C -0.252 174.553 174.900 -0.157 0.000 1.240 162 G CA -0.265 44.732 45.100 -0.171 0.000 0.842 162 G HN 0.123 nan 8.290 nan 0.000 0.584 163 Q N -0.094 119.603 119.800 -0.172 0.000 2.290 163 Q HA 0.409 4.751 4.340 0.002 0.000 0.269 163 Q C -1.103 174.761 176.000 -0.227 0.000 1.016 163 Q CA -0.491 55.221 55.803 -0.151 0.000 0.754 163 Q CB 2.301 30.995 28.738 -0.073 0.000 1.247 163 Q HN 0.281 nan 8.270 nan 0.000 0.451 164 V N 4.136 123.896 119.914 -0.258 0.000 2.487 164 V HA 0.364 4.485 4.120 0.002 0.000 0.298 164 V C -2.275 173.735 176.094 -0.140 0.000 1.028 164 V CA -2.141 59.991 62.300 -0.281 0.000 0.860 164 V CB 1.987 33.566 31.823 -0.407 0.000 0.991 164 V HN 0.542 nan 8.190 nan 0.000 0.427 165 P HA 0.185 nan 4.420 nan 0.000 0.262 165 P C 1.007 178.255 177.300 -0.086 0.000 1.182 165 P CA 1.605 64.676 63.100 -0.047 0.000 0.761 165 P CB 0.500 32.202 31.700 0.003 0.000 0.795 166 G N 2.398 111.128 108.800 -0.116 0.000 2.217 166 G HA2 -0.280 3.681 3.960 0.002 0.000 0.246 166 G HA3 -0.280 3.681 3.960 0.002 0.000 0.246 166 G C 0.675 175.407 174.900 -0.280 0.000 0.990 166 G CA 0.301 45.294 45.100 -0.178 0.000 0.627 166 G HN 0.505 nan 8.290 nan 0.000 0.522 167 I N -0.428 119.997 120.570 -0.242 0.000 4.033 167 I HA 0.491 4.662 4.170 0.002 0.000 0.296 167 I C 1.810 177.823 176.117 -0.173 0.000 1.210 167 I CA 0.865 62.003 61.300 -0.271 0.000 1.341 167 I CB 0.558 38.389 38.000 -0.281 0.000 1.369 167 I HN 1.068 nan 8.210 nan 0.000 0.453 168 G N 1.995 110.709 108.800 -0.143 0.000 2.481 168 G HA2 -0.264 3.697 3.960 0.002 0.000 0.230 168 G HA3 -0.264 3.697 3.960 0.002 0.000 0.230 168 G C -0.093 174.744 174.900 -0.105 0.000 1.210 168 G CA -0.146 44.893 45.100 -0.102 0.000 0.936 168 G HN 0.293 nan 8.290 nan 0.000 0.583 169 K N 0.562 120.920 120.400 -0.070 0.000 2.484 169 K HA 0.433 4.755 4.320 0.002 0.000 0.280 169 K C 0.505 177.048 176.600 -0.095 0.000 1.013 169 K CA 0.470 56.715 56.287 -0.070 0.000 1.029 169 K CB -0.573 31.907 32.500 -0.032 0.000 0.902 169 K HN 1.533 nan 8.250 nan 0.000 0.481 170 C N 0.754 119.970 119.300 -0.139 0.000 3.295 170 C HA 0.433 4.894 4.460 0.002 0.000 0.341 170 C C -1.586 173.295 174.990 -0.182 0.000 1.418 170 C CA -1.308 57.632 59.018 -0.130 0.000 1.240 170 C CB 0.886 28.559 27.740 -0.110 0.000 1.562 170 C HN 0.720 nan 8.230 nan 0.000 0.457 171 D N 1.719 122.046 120.400 -0.121 0.000 2.295 171 D HA 0.617 5.258 4.640 0.002 0.000 0.248 171 D C -0.393 175.850 176.300 -0.095 0.000 1.154 171 D CA 0.322 54.252 54.000 -0.117 0.000 0.857 171 D CB 1.134 41.933 40.800 -0.001 0.000 1.117 171 D HN 0.540 nan 8.370 nan 0.000 0.468 172 L N 2.745 123.828 121.223 -0.233 0.000 2.325 172 L HA 0.470 4.812 4.340 0.002 0.000 0.278 172 L C 0.328 177.076 176.870 -0.203 0.000 1.023 172 L CA -0.856 53.825 54.840 -0.265 0.000 0.811 172 L CB 1.267 42.999 42.059 -0.545 0.000 1.249 172 L HN 0.154 nan 8.230 nan 0.000 0.431 173 N N 2.371 121.137 118.700 0.111 0.000 2.262 173 N HA 0.593 5.335 4.740 0.002 0.000 0.295 173 N C -1.212 174.435 175.510 0.228 0.000 1.161 173 N CA -0.921 52.266 53.050 0.228 0.000 0.767 173 N CB 2.852 41.434 38.487 0.159 0.000 1.499 173 N HN 0.429 nan 8.380 nan 0.000 0.476 174 R N 0.705 121.287 120.500 0.137 0.000 2.771 174 R HA 0.486 4.827 4.340 0.002 0.000 0.274 174 R C -0.390 175.941 176.300 0.051 0.000 0.987 174 R CA -0.789 55.323 56.100 0.020 0.000 0.908 174 R CB 1.579 31.792 30.300 -0.146 0.000 1.213 174 R HN 0.464 nan 8.270 nan 0.000 0.468 175 L N 1.430 122.655 121.223 0.002 0.000 2.456 175 L HA 0.104 4.445 4.340 0.002 0.000 0.272 175 L C 1.058 178.001 176.870 0.121 0.000 1.189 175 L CA 0.365 55.221 54.840 0.027 0.000 0.846 175 L CB 0.106 42.175 42.059 0.016 0.000 1.111 175 L HN 0.690 nan 8.230 nan 0.000 0.475 176 N N 0.084 118.869 118.700 0.141 0.000 2.039 176 N HA 0.201 4.942 4.740 0.002 0.000 0.228 176 N C -0.149 175.410 175.510 0.082 0.000 1.369 176 N CA 0.402 53.550 53.050 0.164 0.000 0.806 176 N CB 0.860 39.510 38.487 0.272 0.000 1.190 176 N HN 0.689 nan 8.380 nan 0.000 0.506 177 G N -0.367 108.469 108.800 0.060 0.000 3.291 177 G HA2 0.226 4.187 3.960 0.002 0.000 0.173 177 G HA3 0.226 4.187 3.960 0.002 0.000 0.173 177 G C -0.859 174.035 174.900 -0.011 0.000 1.099 177 G CA -0.048 45.065 45.100 0.022 0.000 0.794 177 G HN 0.241 nan 8.290 nan 0.000 0.651 178 D N -0.461 119.904 120.400 -0.058 0.000 2.501 178 D HA 0.229 4.870 4.640 0.002 0.000 0.226 178 D C 0.099 176.303 176.300 -0.160 0.000 1.198 178 D CA -0.117 53.834 54.000 -0.082 0.000 0.830 178 D CB 0.359 41.114 40.800 -0.074 0.000 1.014 178 D HN 0.170 nan 8.370 nan 0.000 0.496 179 K N 0.470 120.756 120.400 -0.189 0.000 2.244 179 K HA 0.480 4.801 4.320 0.002 0.000 0.260 179 K C -0.049 176.557 176.600 0.010 0.000 0.951 179 K CA -0.707 55.395 56.287 -0.308 0.000 0.826 179 K CB 1.960 34.000 32.500 -0.768 0.000 1.108 179 K HN 0.153 nan 8.250 nan 0.000 0.433 180 S N 1.865 117.624 115.700 0.098 0.000 2.681 180 S HA 0.148 4.619 4.470 0.002 0.000 0.270 180 S C 1.041 175.837 174.600 0.325 0.000 1.209 180 S CA -0.725 57.582 58.200 0.177 0.000 0.988 180 S CB 0.755 64.040 63.200 0.141 0.000 1.006 180 S HN 0.592 nan 8.310 nan 0.000 0.558 181 L N 0.704 122.071 121.223 0.240 0.000 2.083 181 L HA -0.035 4.306 4.340 0.002 0.000 0.209 181 L C 1.703 178.750 176.870 0.295 0.000 1.083 181 L CA 1.996 56.996 54.840 0.266 0.000 0.752 181 L CB -1.171 40.962 42.059 0.125 0.000 0.899 181 L HN 0.736 nan 8.230 nan 0.000 0.433 182 D N -1.318 119.206 120.400 0.206 0.000 2.182 182 D HA -0.271 4.370 4.640 0.002 0.000 0.201 182 D C 1.760 178.152 176.300 0.154 0.000 0.986 182 D CA 1.349 55.440 54.000 0.151 0.000 0.847 182 D CB -0.410 40.456 40.800 0.109 0.000 0.942 182 D HN 0.589 nan 8.370 nan 0.000 0.467 183 W N 0.389 121.690 121.300 0.002 0.000 2.338 183 W HA -0.221 4.440 4.660 0.002 0.000 0.304 183 W C 1.832 178.231 176.519 -0.199 0.000 1.212 183 W CA 1.392 58.653 57.345 -0.140 0.000 1.264 183 W CB -0.460 28.835 29.460 -0.275 0.000 1.142 183 W HN -0.115 nan 8.180 nan 0.000 0.512 184 F N -0.409 119.656 119.950 0.192 0.000 2.187 184 F HA -0.097 4.431 4.527 0.001 0.000 0.295 184 F C 2.783 178.621 175.800 0.064 0.000 1.091 184 F CA 2.056 60.105 58.000 0.082 0.000 1.308 184 F CB -1.156 37.888 39.000 0.073 0.000 1.030 184 F HN -0.137 nan 8.300 nan 0.000 0.487 185 T N -3.718 110.979 114.554 0.238 0.000 3.051 185 T HA 0.340 4.692 4.350 0.002 0.000 0.255 185 T C 1.865 176.586 174.700 0.036 0.000 1.085 185 T CA 0.640 62.815 62.100 0.126 0.000 1.109 185 T CB 0.031 68.968 68.868 0.114 0.000 0.921 185 T HN 0.445 nan 8.240 nan 0.000 0.488 186 G N 1.648 110.453 108.800 0.009 0.000 2.179 186 G HA2 -0.266 3.696 3.960 0.002 0.000 0.260 186 G HA3 -0.266 3.696 3.960 0.002 0.000 0.260 186 G C 0.135 175.036 174.900 0.001 0.000 0.977 186 G CA 0.411 45.497 45.100 -0.025 0.000 0.641 186 G HN 0.685 nan 8.290 nan 0.000 0.533 187 K N -0.056 120.359 120.400 0.025 0.000 2.136 187 K HA 0.566 4.887 4.320 0.002 0.000 0.237 187 K C 0.647 177.265 176.600 0.030 0.000 1.048 187 K CA 0.376 56.679 56.287 0.027 0.000 0.880 187 K CB 0.621 33.143 32.500 0.037 0.000 1.105 187 K HN 0.785 nan 8.250 nan 0.000 0.507 188 G N 0.364 109.181 108.800 0.027 0.000 2.716 188 G HA2 0.267 4.228 3.960 0.002 0.000 0.299 188 G HA3 0.267 4.228 3.960 0.002 0.000 0.299 188 G C -1.948 172.966 174.900 0.024 0.000 1.450 188 G CA -0.490 44.626 45.100 0.028 0.000 0.968 188 G HN 0.481 nan 8.290 nan 0.000 0.566 189 E N 0.756 120.971 120.200 0.025 0.000 2.278 189 E HA 0.571 4.922 4.350 0.002 0.000 0.272 189 E C -0.574 176.037 176.600 0.019 0.000 0.890 189 E CA -0.639 55.773 56.400 0.020 0.000 0.770 189 E CB 1.807 31.519 29.700 0.020 0.000 1.212 189 E HN 0.764 nan 8.360 nan 0.000 0.415 190 E N 0.000 120.209 120.200 0.015 0.000 2.725 190 E HA 0.000 4.351 4.350 0.002 0.000 0.291 190 E CA 0.000 56.408 56.400 0.014 0.000 0.976 190 E CB 0.000 29.709 29.700 0.015 0.000 0.812 190 E HN 0.000 nan 8.360 nan 0.000 0.440