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 1mru_1_A DATA FIRST_RESID 3 DATA SEQUENCE TPSHLSDRYE LGEILGFGGM SEVHLARDLR LHRDVAVKVL RADLARDPSF DATA SEQUENCE YLRFRREAQN AAALNHPAIV AVYDTGEAET PAGPLPYIVM EYVDGVTLRD DATA SEQUENCE IVHTEGPMTP KRAIEVIADA CQALNFSHQN GIIHRDVKPA NIMISATNAV DATA SEQUENCE KVMDFGIARA IXXXXXXXXX XXXXXXTAQY LSPEQARGDS VDARSDVYSL DATA SEQUENCE GCVLYEVLTG EPPFTGDSPV SVAYQHVRED PIPPSARHEG LSADLDAVVL DATA SEQUENCE KALAKNPENR YQTAAEMRAD LVRVHNGEPP EAPK 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.680 174.700 -0.033 0.000 1.109 3 T CA 0.000 62.084 62.100 -0.027 0.000 1.349 3 T CB 0.000 68.858 68.868 -0.016 0.000 0.612 4 P HA 0.238 nan 4.420 nan 0.000 0.256 4 P C 0.432 177.720 177.300 -0.020 0.000 1.189 4 P CA 0.065 63.166 63.100 0.003 0.000 0.808 4 P CB 0.204 31.921 31.700 0.027 0.000 0.793 5 S N 3.065 118.747 115.700 -0.030 0.000 3.612 5 S HA -0.036 4.435 4.470 0.003 0.000 0.214 5 S C 0.202 174.679 174.600 -0.205 0.000 1.178 5 S CA 0.346 58.478 58.200 -0.112 0.000 1.121 5 S CB -1.096 62.039 63.200 -0.108 0.000 1.344 5 S HN 0.446 nan 8.310 nan 0.000 0.447 6 H N 0.113 119.160 119.070 -0.039 0.000 5.944 6 H HA 0.069 4.627 4.556 0.003 0.000 0.850 6 H C -0.613 174.693 175.328 -0.036 0.000 1.940 6 H CA -0.373 55.654 56.048 -0.034 0.000 1.426 6 H CB -0.632 29.115 29.762 -0.025 0.000 4.405 6 H HN 0.259 nan 8.280 nan 0.000 0.695 7 L N 1.012 122.259 121.223 0.040 0.000 2.540 7 L HA -0.058 4.284 4.340 0.003 0.000 0.276 7 L C 1.236 178.139 176.870 0.055 0.000 1.212 7 L CA 0.702 55.536 54.840 -0.009 0.000 0.893 7 L CB 0.392 42.308 42.059 -0.240 0.000 1.138 7 L HN 0.528 nan 8.230 nan 0.000 0.491 8 S N 1.614 117.384 115.700 0.117 0.000 3.350 8 S HA -0.258 4.213 4.470 0.003 0.000 0.341 8 S C 0.878 175.508 174.600 0.050 0.000 1.176 8 S CA 1.134 59.417 58.200 0.139 0.000 0.972 8 S CB -0.950 62.409 63.200 0.264 0.000 0.953 8 S HN 1.049 nan 8.310 nan 0.000 0.565 9 D N -1.143 119.272 120.400 0.026 0.000 3.077 9 D HA -0.209 4.433 4.640 0.003 0.000 0.217 9 D C 0.760 177.008 176.300 -0.086 0.000 1.162 9 D CA 1.881 55.854 54.000 -0.046 0.000 0.943 9 D CB -0.591 40.173 40.800 -0.060 0.000 1.122 9 D HN 0.789 nan 8.370 nan 0.000 0.413 10 R N -1.361 119.081 120.500 -0.097 0.000 2.428 10 R HA 0.080 4.422 4.340 0.003 0.000 0.193 10 R C 0.046 176.137 176.300 -0.348 0.000 0.852 10 R CA -0.101 55.837 56.100 -0.271 0.000 1.055 10 R CB 0.419 30.451 30.300 -0.448 0.000 1.343 10 R HN 0.100 nan 8.270 nan 0.000 0.655 11 Y N 2.772 123.058 120.300 -0.023 0.000 2.650 11 Y HA 0.240 4.793 4.550 0.004 0.000 0.343 11 Y C -0.488 175.375 175.900 -0.061 0.000 1.078 11 Y CA -0.508 57.552 58.100 -0.067 0.000 1.356 11 Y CB 0.595 38.938 38.460 -0.195 0.000 1.204 11 Y HN 0.085 nan 8.280 nan 0.000 0.508 12 E N 4.116 124.351 120.200 0.059 0.000 2.292 12 E HA 0.115 4.466 4.350 0.003 0.000 0.265 12 E C -0.648 175.868 176.600 -0.140 0.000 1.093 12 E CA -0.224 56.082 56.400 -0.157 0.000 0.922 12 E CB 0.407 30.023 29.700 -0.140 0.000 1.001 12 E HN 0.607 nan 8.360 nan 0.000 0.444 13 L N 3.928 125.039 121.223 -0.188 0.000 2.439 13 L HA 0.322 4.663 4.340 0.003 0.000 0.269 13 L C 1.010 177.833 176.870 -0.077 0.000 1.179 13 L CA 0.088 54.867 54.840 -0.102 0.000 0.828 13 L CB 0.975 42.961 42.059 -0.122 0.000 1.106 13 L HN 0.744 nan 8.230 nan 0.000 0.467 14 G N 1.345 110.139 108.800 -0.011 0.000 3.366 14 G HA2 0.215 4.177 3.960 0.003 0.000 0.179 14 G HA3 0.215 4.177 3.960 0.003 0.000 0.179 14 G C -0.309 174.598 174.900 0.012 0.000 1.143 14 G CA -0.373 44.714 45.100 -0.021 0.000 0.810 14 G HN 0.482 nan 8.290 nan 0.000 0.697 15 E N -0.460 119.731 120.200 -0.015 0.000 2.494 15 E HA 0.094 4.446 4.350 0.003 0.000 0.262 15 E C -0.488 176.092 176.600 -0.033 0.000 1.294 15 E CA 0.387 56.777 56.400 -0.017 0.000 1.062 15 E CB 0.434 30.124 29.700 -0.017 0.000 0.982 15 E HN 0.047 nan 8.360 nan 0.000 0.495 16 I N 2.272 122.804 120.570 -0.063 0.000 2.410 16 I HA 0.073 4.245 4.170 0.003 0.000 0.286 16 I C 0.983 177.081 176.117 -0.033 0.000 1.009 16 I CA -0.056 61.156 61.300 -0.148 0.000 1.111 16 I CB 1.102 38.996 38.000 -0.176 0.000 1.262 16 I HN 0.440 nan 8.210 nan 0.000 0.443 17 L N 4.990 126.208 121.223 -0.009 0.000 2.341 17 L HA 0.360 4.701 4.340 0.003 0.000 0.214 17 L C 0.956 177.854 176.870 0.046 0.000 1.115 17 L CA 0.222 55.094 54.840 0.053 0.000 0.820 17 L CB -0.007 42.114 42.059 0.104 0.000 0.944 17 L HN 0.781 nan 8.230 nan 0.000 0.452 18 G N 0.334 109.163 108.800 0.049 0.000 2.384 18 G HA2 0.374 4.335 3.960 0.003 0.000 0.300 18 G HA3 0.374 4.335 3.960 0.003 0.000 0.300 18 G C -1.703 173.269 174.900 0.120 0.000 1.582 18 G CA -0.704 44.424 45.100 0.047 0.000 0.875 18 G HN -0.000 nan 8.290 nan 0.000 0.628 19 F N 0.507 120.434 119.950 -0.039 0.000 2.612 19 F HA 0.799 5.328 4.527 0.003 0.000 0.332 19 F C 0.543 176.336 175.800 -0.010 0.000 1.167 19 F CA -0.516 57.469 58.000 -0.025 0.000 0.970 19 F CB 1.287 40.265 39.000 -0.038 0.000 1.234 19 F HN 0.786 nan 8.300 nan 0.000 0.453 20 G N 1.525 110.306 108.800 -0.032 0.000 2.928 20 G HA2 0.420 4.382 3.960 0.003 0.000 0.163 20 G HA3 0.420 4.382 3.960 0.003 0.000 0.163 20 G C 0.605 175.504 174.900 -0.001 0.000 1.573 20 G CA -0.375 44.675 45.100 -0.084 0.000 1.084 20 G HN 1.026 nan 8.290 nan 0.000 0.569 21 G N -1.153 107.644 108.800 -0.006 0.000 3.453 21 G HA2 0.368 4.330 3.960 0.003 0.000 0.263 21 G HA3 0.368 4.330 3.960 0.003 0.000 0.263 21 G C 0.639 175.529 174.900 -0.016 0.000 1.060 21 G CA 0.560 45.669 45.100 0.014 0.000 0.793 21 G HN 0.404 nan 8.290 nan 0.000 0.532 22 M N -0.251 119.330 119.600 -0.033 0.000 1.904 22 M HA 0.268 4.750 4.480 0.003 0.000 0.203 22 M C 0.174 176.440 176.300 -0.056 0.000 1.379 22 M CA 0.417 55.652 55.300 -0.108 0.000 0.949 22 M CB 1.043 33.541 32.600 -0.170 0.000 1.612 22 M HN 0.152 nan 8.290 nan 0.000 0.585 23 S N 0.190 115.902 115.700 0.020 0.000 2.732 23 S HA 0.613 5.085 4.470 0.003 0.000 0.293 23 S C -1.360 173.320 174.600 0.133 0.000 1.159 23 S CA -0.889 57.352 58.200 0.069 0.000 0.847 23 S CB 1.823 65.106 63.200 0.137 0.000 1.169 23 S HN 0.370 nan 8.310 nan 0.000 0.501 24 E N 0.657 120.967 120.200 0.183 0.000 2.255 24 E HA 0.503 4.855 4.350 0.003 0.000 0.256 24 E C -1.362 175.417 176.600 0.299 0.000 0.887 24 E CA -0.918 55.617 56.400 0.226 0.000 0.782 24 E CB 1.834 31.695 29.700 0.267 0.000 1.214 24 E HN 0.386 nan 8.360 nan 0.000 0.417 25 V N 3.809 123.837 119.914 0.189 0.000 2.432 25 V HA 0.221 4.343 4.120 0.003 0.000 0.275 25 V C 0.051 176.231 176.094 0.143 0.000 1.043 25 V CA -0.314 62.114 62.300 0.213 0.000 0.925 25 V CB 0.482 32.386 31.823 0.135 0.000 0.985 25 V HN 0.651 nan 8.190 nan 0.000 0.466 26 H N 3.730 122.832 119.070 0.053 0.000 2.622 26 H HA 0.467 5.025 4.556 0.003 0.000 0.363 26 H C -0.805 174.514 175.328 -0.015 0.000 1.151 26 H CA -1.031 55.028 56.048 0.019 0.000 1.184 26 H CB 2.794 32.554 29.762 -0.004 0.000 1.643 26 H HN 0.484 nan 8.280 nan 0.000 0.531 27 L N 2.254 123.509 121.223 0.054 0.000 2.281 27 L HA 0.498 4.840 4.340 0.003 0.000 0.285 27 L C -0.367 176.460 176.870 -0.072 0.000 1.074 27 L CA 0.069 54.842 54.840 -0.113 0.000 0.817 27 L CB -0.040 41.873 42.059 -0.243 0.000 1.168 27 L HN 0.755 nan 8.230 nan 0.000 0.434 28 A N 4.882 127.661 122.820 -0.068 0.000 2.389 28 A HA 0.925 5.247 4.320 0.003 0.000 0.293 28 A C -0.997 176.587 177.584 -0.001 0.000 1.186 28 A CA -0.839 51.187 52.037 -0.019 0.000 0.828 28 A CB 1.225 20.241 19.000 0.028 0.000 1.369 28 A HN 0.660 nan 8.150 nan 0.000 0.446 29 R N 0.756 121.279 120.500 0.038 0.000 2.451 29 R HA 0.376 4.717 4.340 0.003 0.000 0.307 29 R C -1.613 174.737 176.300 0.083 0.000 0.965 29 R CA -0.361 55.771 56.100 0.053 0.000 0.865 29 R CB 1.058 31.374 30.300 0.028 0.000 1.174 29 R HN 0.668 nan 8.270 nan 0.000 0.455 30 D N 5.223 125.680 120.400 0.095 0.000 2.344 30 D HA 0.054 4.696 4.640 0.003 0.000 0.253 30 D C 0.834 177.091 176.300 -0.072 0.000 1.255 30 D CA 0.024 54.026 54.000 0.004 0.000 0.894 30 D CB 0.856 41.691 40.800 0.060 0.000 1.067 30 D HN 0.687 nan 8.370 nan 0.000 0.492 31 L N 3.566 124.712 121.223 -0.128 0.000 2.275 31 L HA -0.090 4.251 4.340 0.003 0.000 0.215 31 L C 2.358 179.089 176.870 -0.232 0.000 1.119 31 L CA 0.721 55.508 54.840 -0.087 0.000 0.790 31 L CB -0.036 41.988 42.059 -0.058 0.000 0.919 31 L HN 0.286 nan 8.230 nan 0.000 0.443 32 R N -0.027 120.303 120.500 -0.283 0.000 2.090 32 R HA 0.057 4.398 4.340 0.003 0.000 0.219 32 R C 1.788 177.830 176.300 -0.430 0.000 1.100 32 R CA 0.793 56.698 56.100 -0.324 0.000 0.991 32 R CB -0.075 30.094 30.300 -0.219 0.000 0.893 32 R HN 0.265 nan 8.270 nan 0.000 0.443 33 L N 0.725 121.769 121.223 -0.298 0.000 2.611 33 L HA 0.155 4.497 4.340 0.003 0.000 0.229 33 L C -0.288 176.500 176.870 -0.136 0.000 1.137 33 L CA -0.208 54.503 54.840 -0.216 0.000 0.901 33 L CB -0.247 41.741 42.059 -0.119 0.000 1.098 33 L HN 0.313 nan 8.230 nan 0.000 0.456 34 H N 1.196 120.253 119.070 -0.021 0.000 2.557 34 H HA -0.188 4.370 4.556 0.003 0.000 0.319 34 H C 0.448 175.778 175.328 0.003 0.000 1.102 34 H CA 0.899 56.941 56.048 -0.009 0.000 1.126 34 H CB -1.307 28.450 29.762 -0.009 0.000 1.498 34 H HN 0.601 nan 8.280 nan 0.000 0.411 35 R N -0.718 119.837 120.500 0.092 0.000 2.837 35 R HA 0.541 4.883 4.340 0.003 0.000 0.271 35 R C -1.284 175.069 176.300 0.089 0.000 0.993 35 R CA -1.007 55.142 56.100 0.083 0.000 0.931 35 R CB 1.832 32.165 30.300 0.055 0.000 1.206 35 R HN -0.201 nan 8.270 nan 0.000 0.474 36 D N 1.416 121.871 120.400 0.092 0.000 2.308 36 D HA 0.384 5.025 4.640 0.003 0.000 0.251 36 D C -0.405 175.969 176.300 0.123 0.000 1.127 36 D CA -0.132 53.901 54.000 0.055 0.000 0.876 36 D CB 1.834 42.627 40.800 -0.012 0.000 1.176 36 D HN 0.304 nan 8.370 nan 0.000 0.446 37 V N 0.453 120.423 119.914 0.094 0.000 3.102 37 V HA 0.781 4.903 4.120 0.003 0.000 0.312 37 V C -0.355 175.793 176.094 0.090 0.000 1.135 37 V CA -1.184 61.223 62.300 0.179 0.000 1.022 37 V CB 2.092 34.051 31.823 0.227 0.000 1.056 37 V HN 0.609 nan 8.190 nan 0.000 0.436 38 A N 1.672 124.580 122.820 0.146 0.000 2.273 38 A HA 0.790 5.112 4.320 0.003 0.000 0.315 38 A C -0.793 176.833 177.584 0.070 0.000 1.256 38 A CA -0.445 51.666 52.037 0.124 0.000 0.851 38 A CB 0.848 19.983 19.000 0.224 0.000 1.172 38 A HN 0.679 nan 8.150 nan 0.000 0.508 39 V N 2.735 122.679 119.914 0.051 0.000 2.472 39 V HA 0.401 4.522 4.120 0.003 0.000 0.290 39 V C 0.286 176.457 176.094 0.128 0.000 1.037 39 V CA -0.636 61.677 62.300 0.023 0.000 0.908 39 V CB 1.565 33.325 31.823 -0.106 0.000 0.985 39 V HN 0.876 nan 8.190 nan 0.000 0.454 40 K N 3.359 123.867 120.400 0.181 0.000 2.235 40 K HA 0.676 4.998 4.320 0.003 0.000 0.266 40 K C -1.395 175.434 176.600 0.382 0.000 0.980 40 K CA -0.440 56.013 56.287 0.275 0.000 0.849 40 K CB 1.681 34.335 32.500 0.258 0.000 1.098 40 K HN 0.519 nan 8.250 nan 0.000 0.445 41 V N 5.431 125.504 119.914 0.265 0.000 2.417 41 V HA 0.209 4.330 4.120 0.003 0.000 0.291 41 V C -0.344 175.701 176.094 -0.081 0.000 1.024 41 V CA -1.080 61.292 62.300 0.120 0.000 0.861 41 V CB 1.359 33.208 31.823 0.044 0.000 0.985 41 V HN 0.699 nan 8.190 nan 0.000 0.436 42 L N 5.998 126.930 121.223 -0.485 0.000 2.562 42 L HA 0.194 4.536 4.340 0.003 0.000 0.271 42 L C 1.099 177.824 176.870 -0.242 0.000 1.167 42 L CA 0.480 54.935 54.840 -0.642 0.000 0.917 42 L CB -0.252 41.274 42.059 -0.887 0.000 1.187 42 L HN 0.722 nan 8.230 nan 0.000 0.482 43 R N 5.592 126.008 120.500 -0.140 0.000 4.368 43 R HA -0.171 4.171 4.340 0.003 0.000 0.192 43 R C 0.426 176.703 176.300 -0.039 0.000 0.393 43 R CA 0.498 56.572 56.100 -0.044 0.000 0.925 43 R CB -0.406 29.878 30.300 -0.025 0.000 0.967 43 R HN 0.940 nan 8.270 nan 0.000 0.277 44 A N 5.487 128.296 122.820 -0.018 0.000 1.945 44 A HA -0.200 4.122 4.320 0.003 0.000 0.328 44 A C 0.739 178.316 177.584 -0.012 0.000 1.266 44 A CA 1.336 53.365 52.037 -0.013 0.000 1.431 44 A CB -0.800 18.202 19.000 0.004 0.000 0.719 44 A HN 1.024 nan 8.150 nan 0.000 0.284 45 D N -1.413 118.972 120.400 -0.025 0.000 2.729 45 D HA -0.330 4.312 4.640 0.003 0.000 0.190 45 D C 0.836 177.143 176.300 0.011 0.000 1.089 45 D CA 1.597 55.590 54.000 -0.011 0.000 1.041 45 D CB -1.357 39.437 40.800 -0.009 0.000 1.112 45 D HN 0.695 nan 8.370 nan 0.000 0.413 46 L N -0.905 120.328 121.223 0.017 0.000 2.447 46 L HA 0.030 4.372 4.340 0.003 0.000 0.225 46 L C 0.865 177.782 176.870 0.077 0.000 1.148 46 L CA 1.670 56.534 54.840 0.039 0.000 0.808 46 L CB -0.041 42.041 42.059 0.037 0.000 0.928 46 L HN 0.287 nan 8.230 nan 0.000 0.448 47 A N -0.908 121.964 122.820 0.087 0.000 3.214 47 A HA 0.299 4.621 4.320 0.003 0.000 0.203 47 A C 0.707 178.406 177.584 0.192 0.000 0.960 47 A CA -0.505 51.663 52.037 0.217 0.000 1.113 47 A CB -0.008 19.120 19.000 0.214 0.000 1.280 47 A HN 0.263 nan 8.150 nan 0.000 0.573 48 R N -0.219 120.340 120.500 0.098 0.000 2.419 48 R HA 0.229 4.570 4.340 0.003 0.000 0.235 48 R C 0.194 176.495 176.300 0.002 0.000 0.899 48 R CA 1.264 57.395 56.100 0.051 0.000 1.048 48 R CB -0.028 30.258 30.300 -0.023 0.000 1.182 48 R HN 0.341 nan 8.270 nan 0.000 0.544 49 D N 0.574 120.967 120.400 -0.010 0.000 2.137 49 D HA 0.061 4.703 4.640 0.003 0.000 0.202 49 D C -1.352 174.873 176.300 -0.125 0.000 0.970 49 D CA 0.803 54.745 54.000 -0.097 0.000 0.837 49 D CB -0.922 39.840 40.800 -0.062 0.000 0.981 49 D HN 0.286 nan 8.370 nan 0.000 0.475 50 P HA 0.035 nan 4.420 nan 0.000 0.285 50 P C 0.514 177.916 177.300 0.170 0.000 1.282 50 P CA 0.069 63.160 63.100 -0.015 0.000 0.778 50 P CB 0.325 31.942 31.700 -0.139 0.000 1.222 51 S N -1.737 114.068 115.700 0.175 0.000 2.723 51 S HA -0.052 4.420 4.470 0.003 0.000 0.231 51 S C 1.361 176.192 174.600 0.385 0.000 0.967 51 S CA 0.338 58.748 58.200 0.350 0.000 0.958 51 S CB -1.222 62.059 63.200 0.135 0.000 0.778 51 S HN 0.154 nan 8.310 nan 0.000 0.537 52 F N 2.324 122.441 119.950 0.278 0.000 2.325 52 F HA 0.084 4.612 4.527 0.002 0.000 0.299 52 F C 2.049 178.007 175.800 0.264 0.000 1.090 52 F CA -0.547 57.574 58.000 0.200 0.000 1.392 52 F CB -1.141 37.936 39.000 0.128 0.000 1.053 52 F HN 0.572 nan 8.300 nan 0.000 0.521 53 Y N -1.867 118.580 120.300 0.245 0.000 2.293 53 Y HA -0.088 4.463 4.550 0.002 0.000 0.291 53 Y C 1.977 177.997 175.900 0.201 0.000 1.137 53 Y CA 0.810 59.014 58.100 0.173 0.000 1.202 53 Y CB -0.978 37.543 38.460 0.101 0.000 0.990 53 Y HN -0.051 nan 8.280 nan 0.000 0.537 54 L N 0.795 121.794 121.223 -0.372 0.000 1.976 54 L HA -0.171 4.171 4.340 0.003 0.000 0.209 54 L C 2.786 179.624 176.870 -0.054 0.000 1.071 54 L CA 1.640 56.233 54.840 -0.413 0.000 0.746 54 L CB -0.643 41.206 42.059 -0.350 0.000 0.890 54 L HN 0.168 nan 8.230 nan 0.000 0.432 55 R N -0.855 119.704 120.500 0.097 0.000 2.154 55 R HA -0.248 4.094 4.340 0.003 0.000 0.248 55 R C 2.164 178.544 176.300 0.134 0.000 1.155 55 R CA 1.893 58.076 56.100 0.138 0.000 0.979 55 R CB -0.532 29.919 30.300 0.252 0.000 0.869 55 R HN 0.218 nan 8.270 nan 0.000 0.452 56 F N 0.911 120.868 119.950 0.011 0.000 2.118 56 F HA -0.025 4.503 4.527 0.001 0.000 0.293 56 F C 2.481 178.263 175.800 -0.030 0.000 1.102 56 F CA 1.194 59.191 58.000 -0.005 0.000 1.247 56 F CB -0.054 38.959 39.000 0.022 0.000 1.017 56 F HN -0.229 nan 8.300 nan 0.000 0.475 57 R N -0.137 120.418 120.500 0.091 0.000 2.081 57 R HA -0.150 4.192 4.340 0.003 0.000 0.235 57 R C 2.048 178.282 176.300 -0.109 0.000 1.131 57 R CA 1.583 57.658 56.100 -0.041 0.000 0.960 57 R CB -0.183 30.090 30.300 -0.045 0.000 0.856 57 R HN 0.153 nan 8.270 nan 0.000 0.436 58 R N -0.056 120.391 120.500 -0.088 0.000 2.307 58 R HA -0.034 4.308 4.340 0.003 0.000 0.199 58 R C 1.746 177.991 176.300 -0.091 0.000 1.000 58 R CA 0.592 56.642 56.100 -0.084 0.000 1.023 58 R CB 0.033 30.298 30.300 -0.060 0.000 0.908 58 R HN 0.327 nan 8.270 nan 0.000 0.473 59 E N -0.003 120.122 120.200 -0.126 0.000 2.201 59 E HA 0.035 4.386 4.350 0.003 0.000 0.193 59 E C 1.660 178.139 176.600 -0.203 0.000 0.957 59 E CA 0.586 56.909 56.400 -0.129 0.000 0.858 59 E CB 0.142 29.762 29.700 -0.133 0.000 0.816 59 E HN 0.285 nan 8.360 nan 0.000 0.475 60 A N 1.980 124.624 122.820 -0.292 0.000 1.877 60 A HA -0.242 4.079 4.320 0.003 0.000 0.216 60 A C 2.152 179.614 177.584 -0.202 0.000 1.186 60 A CA 1.820 53.685 52.037 -0.286 0.000 0.620 60 A CB -0.627 18.178 19.000 -0.325 0.000 0.822 60 A HN 0.437 nan 8.150 nan 0.000 0.443 61 Q N -1.237 118.462 119.800 -0.168 0.000 2.297 61 Q HA -0.068 4.274 4.340 0.003 0.000 0.204 61 Q C 1.406 177.311 176.000 -0.157 0.000 0.962 61 Q CA 1.263 56.984 55.803 -0.137 0.000 0.879 61 Q CB -0.381 28.296 28.738 -0.102 0.000 0.947 61 Q HN 0.497 nan 8.270 nan 0.000 0.462 62 N N 0.833 119.426 118.700 -0.179 0.000 2.409 62 N HA 0.044 4.786 4.740 0.003 0.000 0.179 62 N C 1.182 176.435 175.510 -0.429 0.000 1.032 62 N CA 1.038 53.958 53.050 -0.218 0.000 0.898 62 N CB 0.165 38.572 38.487 -0.133 0.000 0.971 62 N HN 0.416 nan 8.380 nan 0.000 0.441 63 A N -0.710 121.834 122.820 -0.460 0.000 2.115 63 A HA 0.449 4.771 4.320 0.003 0.000 0.211 63 A C 1.972 179.352 177.584 -0.340 0.000 1.169 63 A CA 0.688 52.342 52.037 -0.639 0.000 0.787 63 A CB -0.181 18.537 19.000 -0.471 0.000 0.858 63 A HN 0.204 nan 8.150 nan 0.000 0.474 64 A N -0.128 122.554 122.820 -0.229 0.000 2.119 64 A HA 0.355 4.677 4.320 0.003 0.000 0.217 64 A C 2.151 179.673 177.584 -0.103 0.000 1.153 64 A CA 1.357 53.312 52.037 -0.137 0.000 0.692 64 A CB -0.509 18.428 19.000 -0.106 0.000 0.799 64 A HN 0.878 nan 8.150 nan 0.000 0.458 65 A N -0.674 122.065 122.820 -0.136 0.000 2.119 65 A HA 0.376 4.698 4.320 0.003 0.000 0.216 65 A C 0.905 178.464 177.584 -0.043 0.000 1.152 65 A CA 0.268 52.251 52.037 -0.090 0.000 0.708 65 A CB -0.227 18.705 19.000 -0.114 0.000 0.805 65 A HN 0.426 nan 8.150 nan 0.000 0.460 66 L N -0.512 120.676 121.223 -0.058 0.000 2.344 66 L HA 0.474 4.816 4.340 0.003 0.000 0.272 66 L C -0.427 176.513 176.870 0.117 0.000 1.035 66 L CA -0.793 54.112 54.840 0.108 0.000 0.807 66 L CB 1.281 43.369 42.059 0.048 0.000 1.237 66 L HN 0.212 nan 8.230 nan 0.000 0.442 67 N N 1.096 119.924 118.700 0.213 0.000 2.621 67 N HA 0.317 5.059 4.740 0.003 0.000 0.271 67 N C -1.460 173.960 175.510 -0.150 0.000 1.181 67 N CA -0.473 52.601 53.050 0.040 0.000 0.805 67 N CB 0.674 39.196 38.487 0.058 0.000 1.351 67 N HN 0.727 nan 8.380 nan 0.000 0.539 68 H N 2.257 121.148 119.070 -0.298 0.000 3.086 68 H HA 0.380 4.939 4.556 0.004 0.000 0.353 68 H C -2.196 173.001 175.328 -0.219 0.000 1.134 68 H CA -1.342 54.444 56.048 -0.437 0.000 1.248 68 H CB 2.022 31.323 29.762 -0.769 0.000 1.878 68 H HN 0.193 nan 8.280 nan 0.000 0.527 69 P HA -0.239 nan 4.420 nan 0.000 0.217 69 P C 0.849 178.168 177.300 0.030 0.000 1.158 69 P CA 2.561 65.561 63.100 -0.167 0.000 0.887 69 P CB 0.017 31.551 31.700 -0.277 0.000 0.792 70 A N -1.740 121.240 122.820 0.267 0.000 2.235 70 A HA 0.039 4.360 4.320 0.003 0.000 0.208 70 A C 0.984 178.636 177.584 0.113 0.000 1.172 70 A CA 0.512 52.651 52.037 0.171 0.000 0.786 70 A CB -0.914 18.181 19.000 0.157 0.000 0.804 70 A HN 0.170 nan 8.150 nan 0.000 0.479 71 I N 0.754 121.405 120.570 0.135 0.000 2.382 71 I HA 0.203 4.375 4.170 0.003 0.000 0.286 71 I C -0.485 175.670 176.117 0.064 0.000 1.002 71 I CA -1.004 60.368 61.300 0.119 0.000 1.135 71 I CB 1.961 40.045 38.000 0.141 0.000 1.288 71 I HN -0.213 nan 8.210 nan 0.000 0.448 72 V N 5.703 125.649 119.914 0.054 0.000 2.584 72 V HA -0.005 4.117 4.120 0.003 0.000 0.303 72 V C 0.990 177.037 176.094 -0.077 0.000 1.035 72 V CA 0.045 62.334 62.300 -0.019 0.000 1.172 72 V CB 0.379 32.196 31.823 -0.010 0.000 0.896 72 V HN 0.854 nan 8.190 nan 0.000 0.486 73 A N 5.771 128.487 122.820 -0.173 0.000 2.302 73 A HA 0.664 4.986 4.320 0.003 0.000 0.285 73 A C -0.302 177.036 177.584 -0.410 0.000 1.105 73 A CA -0.443 51.447 52.037 -0.246 0.000 0.816 73 A CB 0.877 19.747 19.000 -0.217 0.000 1.067 73 A HN 0.657 nan 8.150 nan 0.000 0.489 74 V N 1.874 121.617 119.914 -0.285 0.000 2.472 74 V HA 0.254 4.376 4.120 0.003 0.000 0.290 74 V C -0.110 175.900 176.094 -0.140 0.000 1.037 74 V CA 0.050 62.206 62.300 -0.241 0.000 0.908 74 V CB 0.976 32.712 31.823 -0.145 0.000 0.985 74 V HN 0.927 nan 8.190 nan 0.000 0.454 75 Y N 0.761 121.062 120.300 0.002 0.000 2.535 75 Y HA 0.401 4.954 4.550 0.004 0.000 0.266 75 Y C 0.795 176.719 175.900 0.040 0.000 1.088 75 Y CA -0.396 57.720 58.100 0.027 0.000 1.285 75 Y CB 0.625 39.115 38.460 0.052 0.000 1.166 75 Y HN 0.646 nan 8.280 nan 0.000 0.525 76 D N -1.733 118.768 120.400 0.168 0.000 2.728 76 D HA 0.275 4.917 4.640 0.003 0.000 0.249 76 D C -0.915 175.428 176.300 0.073 0.000 1.225 76 D CA 0.080 54.164 54.000 0.140 0.000 0.748 76 D CB 1.993 42.937 40.800 0.241 0.000 1.326 76 D HN -0.020 nan 8.370 nan 0.000 0.426 77 T N -0.416 114.145 114.554 0.012 0.000 2.633 77 T HA 0.955 5.307 4.350 0.003 0.000 0.262 77 T C 0.254 174.701 174.700 -0.422 0.000 0.920 77 T CA 0.047 62.050 62.100 -0.161 0.000 1.062 77 T CB 1.352 70.134 68.868 -0.144 0.000 1.390 77 T HN 0.830 nan 8.240 nan 0.000 0.549 78 G N 0.188 108.617 108.800 -0.618 0.000 2.302 78 G HA2 0.437 4.399 3.960 0.003 0.000 0.276 78 G HA3 0.437 4.399 3.960 0.003 0.000 0.276 78 G C -2.103 172.359 174.900 -0.729 0.000 1.316 78 G CA -0.201 44.512 45.100 -0.646 0.000 0.988 78 G HN 1.044 nan 8.290 nan 0.000 0.479 79 E N -1.398 118.597 120.200 -0.342 0.000 2.400 79 E HA 0.616 4.968 4.350 0.003 0.000 0.285 79 E C -0.586 176.118 176.600 0.172 0.000 1.005 79 E CA -0.555 55.832 56.400 -0.023 0.000 0.816 79 E CB 1.361 31.058 29.700 -0.004 0.000 1.220 79 E HN 1.848 nan 8.360 nan 0.000 0.426 80 A N 2.565 125.533 122.820 0.247 0.000 2.325 80 A HA 0.494 4.816 4.320 0.003 0.000 0.333 80 A C -0.344 177.303 177.584 0.104 0.000 1.155 80 A CA -0.784 51.365 52.037 0.187 0.000 0.814 80 A CB 0.707 19.818 19.000 0.184 0.000 1.206 80 A HN 0.626 nan 8.150 nan 0.000 0.482 81 E N 1.174 121.420 120.200 0.077 0.000 2.259 81 E HA 0.463 4.815 4.350 0.003 0.000 0.281 81 E C -0.453 176.170 176.600 0.038 0.000 1.037 81 E CA -0.236 56.193 56.400 0.049 0.000 0.854 81 E CB 0.779 30.503 29.700 0.039 0.000 1.051 81 E HN 0.641 nan 8.360 nan 0.000 0.409 82 T N -0.153 114.418 114.554 0.027 0.000 2.956 82 T HA 0.242 4.594 4.350 0.003 0.000 0.312 82 T C -2.355 172.352 174.700 0.011 0.000 1.151 82 T CA -2.096 60.016 62.100 0.020 0.000 1.024 82 T CB 1.686 70.566 68.868 0.019 0.000 1.140 82 T HN 0.029 nan 8.240 nan 0.000 0.473 83 P HA -0.368 nan 4.420 nan 0.000 0.231 83 P C 1.582 178.883 177.300 0.002 0.000 1.032 83 P CA 2.928 66.031 63.100 0.005 0.000 1.048 83 P CB -0.262 31.441 31.700 0.004 0.000 0.731 84 A N -1.938 120.882 122.820 0.000 0.000 2.168 84 A HA 0.393 4.715 4.320 0.003 0.000 0.215 84 A C 1.207 178.786 177.584 -0.008 0.000 1.152 84 A CA 1.613 53.647 52.037 -0.004 0.000 0.716 84 A CB -0.794 18.203 19.000 -0.005 0.000 0.794 84 A HN 0.535 nan 8.150 nan 0.000 0.465 85 G N -2.187 106.611 108.800 -0.004 0.000 2.280 85 G HA2 0.179 4.141 3.960 0.003 0.000 0.277 85 G HA3 0.179 4.141 3.960 0.003 0.000 0.277 85 G C -3.316 171.585 174.900 0.001 0.000 1.288 85 G CA -0.542 44.554 45.100 -0.006 0.000 1.075 85 G HN 0.048 nan 8.290 nan 0.000 0.480 86 P HA 0.454 nan 4.420 nan 0.000 0.267 86 P C -0.265 177.040 177.300 0.007 0.000 1.200 86 P CA 0.106 63.213 63.100 0.012 0.000 0.772 86 P CB 0.468 32.174 31.700 0.010 0.000 0.855 87 L N 4.590 125.830 121.223 0.028 0.000 2.454 87 L HA 0.332 4.673 4.340 0.003 0.000 0.258 87 L C -2.506 174.393 176.870 0.049 0.000 1.025 87 L CA -2.124 52.728 54.840 0.020 0.000 0.901 87 L CB 2.109 44.195 42.059 0.046 0.000 1.210 87 L HN 0.144 nan 8.230 nan 0.000 0.457 88 P HA 0.091 nan 4.420 nan 0.000 0.271 88 P C -1.351 176.036 177.300 0.146 0.000 1.233 88 P CA 0.266 63.378 63.100 0.020 0.000 0.764 88 P CB 0.260 31.973 31.700 0.021 0.000 0.825 89 Y N 2.475 122.936 120.300 0.267 0.000 2.598 89 Y HA 0.831 5.382 4.550 0.003 0.000 0.340 89 Y C -0.961 175.097 175.900 0.264 0.000 1.038 89 Y CA -1.830 56.434 58.100 0.274 0.000 1.100 89 Y CB 1.203 39.712 38.460 0.081 0.000 1.281 89 Y HN 0.130 nan 8.280 nan 0.000 0.488 90 I N 2.167 123.007 120.570 0.450 0.000 2.569 90 I HA 0.394 4.566 4.170 0.003 0.000 0.290 90 I C -1.360 174.825 176.117 0.115 0.000 1.088 90 I CA -1.232 60.155 61.300 0.145 0.000 1.047 90 I CB 2.415 40.347 38.000 -0.113 0.000 1.237 90 I HN 0.468 nan 8.210 nan 0.000 0.421 91 V N 6.754 126.690 119.914 0.036 0.000 2.318 91 V HA 0.432 4.554 4.120 0.003 0.000 0.271 91 V C 0.215 176.282 176.094 -0.044 0.000 1.030 91 V CA -0.282 61.978 62.300 -0.065 0.000 0.844 91 V CB 0.817 32.510 31.823 -0.216 0.000 1.015 91 V HN 0.658 nan 8.190 nan 0.000 0.460 92 M N 3.036 122.597 119.600 -0.066 0.000 2.753 92 M HA 0.530 5.012 4.480 0.003 0.000 0.299 92 M C 0.296 176.469 176.300 -0.212 0.000 1.219 92 M CA -0.697 54.479 55.300 -0.206 0.000 0.900 92 M CB 1.251 33.786 32.600 -0.108 0.000 1.628 92 M HN 0.723 nan 8.290 nan 0.000 0.502 93 E N 0.557 120.517 120.200 -0.398 0.000 2.383 93 E HA 0.085 4.437 4.350 0.003 0.000 0.264 93 E C -1.494 175.169 176.600 0.106 0.000 1.050 93 E CA -0.533 55.816 56.400 -0.084 0.000 0.896 93 E CB 0.645 30.283 29.700 -0.103 0.000 0.982 93 E HN 0.542 nan 8.360 nan 0.000 0.424 94 Y N 3.010 123.358 120.300 0.080 0.000 2.316 94 Y HA 0.324 4.875 4.550 0.003 0.000 0.331 94 Y C -1.046 174.878 175.900 0.041 0.000 1.083 94 Y CA -1.035 57.099 58.100 0.057 0.000 1.206 94 Y CB 1.051 39.557 38.460 0.077 0.000 1.195 94 Y HN 0.340 nan 8.280 nan 0.000 0.497 95 V N 6.981 126.588 119.914 -0.512 0.000 2.284 95 V HA 0.106 4.228 4.120 0.003 0.000 0.274 95 V C -0.571 175.065 176.094 -0.763 0.000 1.023 95 V CA -0.934 61.059 62.300 -0.513 0.000 0.808 95 V CB 0.768 32.463 31.823 -0.214 0.000 1.035 95 V HN 0.765 nan 8.190 nan 0.000 0.445 96 D N 4.234 124.052 120.400 -0.970 0.000 2.367 96 D HA 0.474 5.116 4.640 0.003 0.000 0.255 96 D C 0.527 176.692 176.300 -0.224 0.000 1.300 96 D CA 1.019 54.695 54.000 -0.541 0.000 0.959 96 D CB 0.422 41.071 40.800 -0.251 0.000 1.064 96 D HN 0.656 nan 8.370 nan 0.000 0.509 97 G N 1.065 109.779 108.800 -0.142 0.000 2.694 97 G HA2 0.541 4.503 3.960 0.003 0.000 0.246 97 G HA3 0.541 4.503 3.960 0.003 0.000 0.246 97 G C -1.492 173.384 174.900 -0.041 0.000 1.205 97 G CA -0.378 44.672 45.100 -0.082 0.000 0.891 97 G HN 0.351 nan 8.290 nan 0.000 0.515 98 V N 0.587 120.477 119.914 -0.040 0.000 2.932 98 V HA 0.601 4.723 4.120 0.003 0.000 0.307 98 V C 0.429 176.501 176.094 -0.036 0.000 1.147 98 V CA -0.160 62.124 62.300 -0.026 0.000 0.951 98 V CB 1.936 33.749 31.823 -0.016 0.000 1.031 98 V HN 1.290 nan 8.190 nan 0.000 0.426 99 T N 1.733 116.265 114.554 -0.036 0.000 2.828 99 T HA 0.415 4.767 4.350 0.003 0.000 0.290 99 T C 1.176 175.848 174.700 -0.048 0.000 1.019 99 T CA -0.368 61.702 62.100 -0.050 0.000 1.031 99 T CB 0.676 69.510 68.868 -0.057 0.000 1.001 99 T HN 0.420 nan 8.240 nan 0.000 0.531 100 L N 0.136 121.320 121.223 -0.065 0.000 2.201 100 L HA 0.018 4.360 4.340 0.003 0.000 0.212 100 L C 3.106 179.952 176.870 -0.040 0.000 1.105 100 L CA 1.074 55.879 54.840 -0.058 0.000 0.775 100 L CB -0.556 41.453 42.059 -0.084 0.000 0.913 100 L HN 0.794 nan 8.230 nan 0.000 0.440 101 R N 0.468 120.938 120.500 -0.050 0.000 2.103 101 R HA -0.204 4.138 4.340 0.003 0.000 0.242 101 R C 1.751 178.061 176.300 0.016 0.000 1.142 101 R CA 2.000 58.086 56.100 -0.023 0.000 0.960 101 R CB -0.133 30.140 30.300 -0.044 0.000 0.858 101 R HN 0.350 nan 8.270 nan 0.000 0.439 102 D N 0.456 120.861 120.400 0.009 0.000 2.085 102 D HA -0.130 4.512 4.640 0.003 0.000 0.199 102 D C 2.048 178.392 176.300 0.074 0.000 0.981 102 D CA 1.621 55.651 54.000 0.051 0.000 0.834 102 D CB -0.251 40.563 40.800 0.023 0.000 0.992 102 D HN 0.310 nan 8.370 nan 0.000 0.457 103 I N 1.233 121.819 120.570 0.026 0.000 2.300 103 I HA -0.224 3.948 4.170 0.003 0.000 0.252 103 I C 2.005 178.132 176.117 0.017 0.000 1.119 103 I CA 0.790 62.097 61.300 0.012 0.000 1.384 103 I CB -0.160 37.833 38.000 -0.011 0.000 1.062 103 I HN -0.119 nan 8.210 nan 0.000 0.426 104 V N -0.304 119.628 119.914 0.030 0.000 3.646 104 V HA -0.137 3.985 4.120 0.003 0.000 0.277 104 V C 1.724 177.863 176.094 0.074 0.000 1.274 104 V CA 1.103 63.421 62.300 0.030 0.000 1.164 104 V CB -0.985 30.854 31.823 0.026 0.000 0.926 104 V HN 0.466 nan 8.190 nan 0.000 0.442 105 H N 0.587 119.652 119.070 -0.009 0.000 2.788 105 H HA 0.044 4.602 4.556 0.003 0.000 0.262 105 H C 2.016 177.343 175.328 -0.002 0.000 0.968 105 H CA 1.417 57.464 56.048 -0.003 0.000 1.218 105 H CB 0.630 30.391 29.762 -0.002 0.000 1.443 105 H HN 0.447 nan 8.280 nan 0.000 0.478 106 T N -2.976 111.526 114.554 -0.087 0.000 3.084 106 T HA 0.273 4.625 4.350 0.003 0.000 0.270 106 T C 0.842 175.499 174.700 -0.072 0.000 1.008 106 T CA -0.127 61.902 62.100 -0.119 0.000 0.900 106 T CB 0.367 69.221 68.868 -0.022 0.000 1.084 106 T HN 0.364 nan 8.240 nan 0.000 0.538 107 E N 0.182 120.349 120.200 -0.055 0.000 2.633 107 E HA 0.417 4.769 4.350 0.003 0.000 0.222 107 E C 1.142 177.718 176.600 -0.040 0.000 0.899 107 E CA -0.036 56.341 56.400 -0.039 0.000 1.292 107 E CB 1.271 30.956 29.700 -0.024 0.000 1.257 107 E HN 0.548 nan 8.360 nan 0.000 0.626 108 G N 2.277 111.048 108.800 -0.047 0.000 2.553 108 G HA2 -0.245 3.717 3.960 0.003 0.000 0.242 108 G HA3 -0.245 3.717 3.960 0.003 0.000 0.242 108 G C -2.570 172.295 174.900 -0.058 0.000 1.277 108 G CA -0.721 44.352 45.100 -0.045 0.000 0.910 108 G HN 0.006 nan 8.290 nan 0.000 0.576 109 P HA 0.405 nan 4.420 nan 0.000 0.272 109 P C 0.364 177.603 177.300 -0.101 0.000 1.230 109 P CA 0.057 63.063 63.100 -0.157 0.000 0.788 109 P CB 0.407 31.884 31.700 -0.372 0.000 0.949 110 M N 0.327 119.873 119.600 -0.091 0.000 2.359 110 M HA 0.198 4.680 4.480 0.003 0.000 0.322 110 M C 0.437 176.711 176.300 -0.043 0.000 1.166 110 M CA -0.191 55.077 55.300 -0.054 0.000 1.067 110 M CB 0.679 33.250 32.600 -0.049 0.000 1.523 110 M HN 0.234 nan 8.290 nan 0.000 0.467 111 T N 2.853 117.397 114.554 -0.017 0.000 2.888 111 T HA 0.048 4.400 4.350 0.003 0.000 0.301 111 T C -1.759 172.943 174.700 0.002 0.000 1.001 111 T CA -0.904 61.197 62.100 0.003 0.000 1.147 111 T CB 0.490 69.365 68.868 0.012 0.000 0.931 111 T HN 0.439 nan 8.240 nan 0.000 0.541 112 P HA -0.213 nan 4.420 nan 0.000 0.219 112 P C 1.373 178.692 177.300 0.033 0.000 1.161 112 P CA 1.545 64.652 63.100 0.012 0.000 0.909 112 P CB 0.169 31.883 31.700 0.023 0.000 0.793 113 K N -1.400 119.037 120.400 0.062 0.000 2.057 113 K HA -0.127 4.194 4.320 0.003 0.000 0.206 113 K C 2.291 178.936 176.600 0.076 0.000 1.050 113 K CA 0.916 57.285 56.287 0.137 0.000 0.935 113 K CB -0.308 32.284 32.500 0.153 0.000 0.715 113 K HN -0.090 nan 8.250 nan 0.000 0.439 114 R N 1.903 122.424 120.500 0.035 0.000 2.082 114 R HA -0.109 4.233 4.340 0.003 0.000 0.234 114 R C 2.019 178.299 176.300 -0.033 0.000 1.136 114 R CA 2.097 58.197 56.100 -0.000 0.000 0.935 114 R CB -1.127 29.169 30.300 -0.006 0.000 0.842 114 R HN 0.177 nan 8.270 nan 0.000 0.430 115 A N 1.094 123.896 122.820 -0.031 0.000 1.859 115 A HA -0.217 4.105 4.320 0.003 0.000 0.218 115 A C 2.491 180.037 177.584 -0.063 0.000 1.209 115 A CA 2.254 54.263 52.037 -0.047 0.000 0.639 115 A CB -1.038 17.935 19.000 -0.045 0.000 0.835 115 A HN 0.429 nan 8.150 nan 0.000 0.450 116 I N -0.604 119.935 120.570 -0.053 0.000 2.143 116 I HA -0.381 3.791 4.170 0.003 0.000 0.245 116 I C 2.584 178.604 176.117 -0.162 0.000 1.068 116 I CA 2.153 63.405 61.300 -0.080 0.000 1.326 116 I CB -0.676 37.307 38.000 -0.029 0.000 1.028 116 I HN 0.510 nan 8.210 nan 0.000 0.412 117 E N 0.295 120.366 120.200 -0.214 0.000 2.033 117 E HA -0.223 4.129 4.350 0.003 0.000 0.199 117 E C 2.208 178.717 176.600 -0.152 0.000 1.011 117 E CA 2.069 58.318 56.400 -0.253 0.000 0.815 117 E CB -0.174 29.404 29.700 -0.203 0.000 0.755 117 E HN 0.292 nan 8.360 nan 0.000 0.451 118 V N 1.230 121.079 119.914 -0.108 0.000 2.215 118 V HA -0.310 3.812 4.120 0.003 0.000 0.246 118 V C 2.279 178.320 176.094 -0.090 0.000 1.047 118 V CA 1.928 64.176 62.300 -0.087 0.000 0.999 118 V CB -0.562 31.217 31.823 -0.074 0.000 0.635 118 V HN 0.251 nan 8.190 nan 0.000 0.450 119 I N 0.720 121.237 120.570 -0.089 0.000 2.290 119 I HA -0.296 3.876 4.170 0.003 0.000 0.253 119 I C 2.431 178.492 176.117 -0.093 0.000 1.112 119 I CA 1.737 62.984 61.300 -0.088 0.000 1.377 119 I CB -1.050 36.903 38.000 -0.078 0.000 1.060 119 I HN 0.307 nan 8.210 nan 0.000 0.428 120 A N -0.336 122.422 122.820 -0.103 0.000 1.930 120 A HA -0.189 4.133 4.320 0.003 0.000 0.217 120 A C 2.018 179.552 177.584 -0.084 0.000 1.175 120 A CA 1.868 53.843 52.037 -0.104 0.000 0.627 120 A CB -0.587 18.336 19.000 -0.128 0.000 0.815 120 A HN 0.379 nan 8.150 nan 0.000 0.443 121 D N 0.185 120.538 120.400 -0.078 0.000 2.144 121 D HA -0.008 4.634 4.640 0.003 0.000 0.200 121 D C 2.206 178.476 176.300 -0.050 0.000 0.978 121 D CA 1.405 55.376 54.000 -0.049 0.000 0.833 121 D CB -0.442 40.331 40.800 -0.045 0.000 0.961 121 D HN 0.413 nan 8.370 nan 0.000 0.470 122 A N 0.453 123.230 122.820 -0.073 0.000 1.902 122 A HA -0.191 4.131 4.320 0.003 0.000 0.217 122 A C 2.523 180.044 177.584 -0.105 0.000 1.181 122 A CA 1.251 53.234 52.037 -0.090 0.000 0.623 122 A CB -0.982 17.956 19.000 -0.105 0.000 0.818 122 A HN 0.334 nan 8.150 nan 0.000 0.443 123 C N -1.179 118.063 119.300 -0.097 0.000 2.413 123 C HA -0.173 4.288 4.460 0.003 0.000 0.277 123 C C 2.813 177.741 174.990 -0.103 0.000 1.228 123 C CA 1.355 60.313 59.018 -0.099 0.000 1.731 123 C CB -1.366 26.320 27.740 -0.089 0.000 2.042 123 C HN 0.756 nan 8.230 nan 0.000 0.468 124 Q N 0.362 120.118 119.800 -0.075 0.000 2.152 124 Q HA -0.237 4.105 4.340 0.003 0.000 0.206 124 Q C 2.247 178.130 176.000 -0.195 0.000 0.985 124 Q CA 2.000 57.772 55.803 -0.053 0.000 0.863 124 Q CB -0.193 28.565 28.738 0.033 0.000 0.904 124 Q HN 0.736 nan 8.270 nan 0.000 0.422 125 A N 0.119 122.788 122.820 -0.252 0.000 1.897 125 A HA -0.096 4.226 4.320 0.003 0.000 0.215 125 A C 1.960 179.416 177.584 -0.213 0.000 1.181 125 A CA 0.870 52.669 52.037 -0.395 0.000 0.620 125 A CB -0.479 18.399 19.000 -0.203 0.000 0.821 125 A HN 0.401 nan 8.150 nan 0.000 0.443 126 L N -0.457 120.640 121.223 -0.209 0.000 2.109 126 L HA -0.159 4.183 4.340 0.003 0.000 0.207 126 L C 2.485 179.025 176.870 -0.551 0.000 1.086 126 L CA 1.476 56.103 54.840 -0.354 0.000 0.760 126 L CB -0.589 41.253 42.059 -0.362 0.000 0.910 126 L HN 0.497 nan 8.230 nan 0.000 0.437 127 N N 0.424 118.952 118.700 -0.286 0.000 2.104 127 N HA -0.274 4.468 4.740 0.003 0.000 0.190 127 N C 1.756 177.240 175.510 -0.044 0.000 1.024 127 N CA 1.456 54.429 53.050 -0.127 0.000 0.853 127 N CB -0.222 38.255 38.487 -0.017 0.000 1.008 127 N HN 0.223 nan 8.380 nan 0.000 0.424 128 F N 0.728 120.576 119.950 -0.169 0.000 2.051 128 F HA -0.108 4.421 4.527 0.003 0.000 0.296 128 F C 2.752 178.513 175.800 -0.064 0.000 1.122 128 F CA 1.794 59.731 58.000 -0.104 0.000 1.201 128 F CB -1.140 37.748 39.000 -0.187 0.000 0.978 128 F HN 0.073 nan 8.300 nan 0.000 0.472 129 S N -0.843 114.870 115.700 0.021 0.000 2.407 129 S HA -0.300 4.171 4.470 0.003 0.000 0.235 129 S C 1.969 176.592 174.600 0.039 0.000 1.036 129 S CA 2.034 60.251 58.200 0.028 0.000 1.013 129 S CB -0.822 62.464 63.200 0.142 0.000 0.820 129 S HN 0.698 nan 8.310 nan 0.000 0.476 130 H N 0.221 119.274 119.070 -0.028 0.000 2.307 130 H HA 0.032 4.590 4.556 0.004 0.000 0.303 130 H C 2.435 177.707 175.328 -0.092 0.000 1.073 130 H CA 1.373 57.402 56.048 -0.033 0.000 1.338 130 H CB -0.163 29.596 29.762 -0.005 0.000 1.389 130 H HN 0.501 nan 8.280 nan 0.000 0.503 131 Q N 0.503 120.298 119.800 -0.010 0.000 2.443 131 Q HA -0.093 4.248 4.340 0.003 0.000 0.213 131 Q C 0.804 176.696 176.000 -0.181 0.000 0.982 131 Q CA 0.623 56.367 55.803 -0.100 0.000 0.894 131 Q CB 0.115 28.773 28.738 -0.132 0.000 0.947 131 Q HN 0.494 nan 8.270 nan 0.000 0.480 132 N N -0.631 117.927 118.700 -0.236 0.000 2.235 132 N HA 0.071 4.813 4.740 0.003 0.000 0.209 132 N C 0.479 175.922 175.510 -0.112 0.000 1.122 132 N CA 0.719 53.629 53.050 -0.233 0.000 0.845 132 N CB 1.404 39.675 38.487 -0.360 0.000 1.004 132 N HN 0.313 nan 8.380 nan 0.000 0.499 133 G N 1.348 110.113 108.800 -0.059 0.000 2.160 133 G HA2 -0.270 3.691 3.960 0.003 0.000 0.251 133 G HA3 -0.270 3.691 3.960 0.003 0.000 0.251 133 G C -0.175 174.727 174.900 0.004 0.000 1.008 133 G CA 0.016 45.101 45.100 -0.025 0.000 0.724 133 G HN 0.239 nan 8.290 nan 0.000 0.514 134 I N 0.643 121.239 120.570 0.044 0.000 2.441 134 I HA 0.612 4.784 4.170 0.003 0.000 0.295 134 I C -0.032 176.214 176.117 0.215 0.000 0.994 134 I CA -1.392 59.967 61.300 0.098 0.000 1.144 134 I CB 1.625 39.669 38.000 0.073 0.000 1.314 134 I HN -0.010 nan 8.210 nan 0.000 0.445 135 I N 5.523 126.213 120.570 0.200 0.000 2.418 135 I HA 0.186 4.358 4.170 0.003 0.000 0.287 135 I C -0.209 176.061 176.117 0.254 0.000 1.008 135 I CA -0.523 60.916 61.300 0.231 0.000 1.104 135 I CB 1.344 39.407 38.000 0.104 0.000 1.264 135 I HN 0.590 nan 8.210 nan 0.000 0.438 136 H N 6.274 125.437 119.070 0.155 0.000 3.008 136 H HA 0.272 4.829 4.556 0.001 0.000 0.268 136 H C 0.594 175.912 175.328 -0.018 0.000 1.323 136 H CA -0.280 55.755 56.048 -0.021 0.000 1.401 136 H CB 0.400 30.046 29.762 -0.194 0.000 1.556 136 H HN 0.405 nan 8.280 nan 0.000 0.502 137 R N 2.375 122.991 120.500 0.194 0.000 2.346 137 R HA -0.032 4.310 4.340 0.003 0.000 0.199 137 R C -0.140 176.248 176.300 0.147 0.000 1.015 137 R CA 0.454 56.637 56.100 0.138 0.000 1.058 137 R CB 0.156 30.509 30.300 0.088 0.000 0.921 137 R HN 0.478 nan 8.270 nan 0.000 0.475 138 D N 0.121 120.696 120.400 0.293 0.000 2.739 138 D HA 0.088 4.730 4.640 0.003 0.000 0.335 138 D C -1.226 175.030 176.300 -0.073 0.000 1.216 138 D CA -0.253 53.846 54.000 0.164 0.000 0.808 138 D CB 0.737 41.626 40.800 0.149 0.000 1.121 138 D HN -0.233 nan 8.370 nan 0.000 0.499 139 V N 3.663 123.421 119.914 -0.261 0.000 2.334 139 V HA 0.370 4.492 4.120 0.003 0.000 0.267 139 V C 0.242 176.154 176.094 -0.304 0.000 1.040 139 V CA -0.120 61.907 62.300 -0.454 0.000 0.866 139 V CB 0.561 32.144 31.823 -0.399 0.000 1.019 139 V HN 0.307 nan 8.190 nan 0.000 0.468 140 K N 4.235 124.416 120.400 -0.364 0.000 2.509 140 K HA 0.619 4.941 4.320 0.003 0.000 0.266 140 K C -2.733 173.560 176.600 -0.511 0.000 0.987 140 K CA -1.985 53.945 56.287 -0.595 0.000 0.868 140 K CB 1.735 33.936 32.500 -0.499 0.000 1.421 140 K HN 0.026 nan 8.250 nan 0.000 0.444 141 P HA -0.174 nan 4.420 nan 0.000 0.224 141 P C 0.536 177.710 177.300 -0.210 0.000 1.142 141 P CA 1.374 64.271 63.100 -0.338 0.000 0.778 141 P CB 0.070 31.601 31.700 -0.282 0.000 0.764 142 A N -1.413 121.284 122.820 -0.204 0.000 2.267 142 A HA 0.076 4.397 4.320 0.003 0.000 0.213 142 A C 1.583 179.103 177.584 -0.106 0.000 1.192 142 A CA 0.474 52.438 52.037 -0.121 0.000 0.851 142 A CB -0.428 18.519 19.000 -0.088 0.000 0.881 142 A HN 0.070 nan 8.150 nan 0.000 0.494 143 N N -0.524 118.095 118.700 -0.135 0.000 2.187 143 N HA 0.236 4.978 4.740 0.003 0.000 0.212 143 N C -0.978 174.469 175.510 -0.105 0.000 1.152 143 N CA 0.215 53.205 53.050 -0.100 0.000 0.872 143 N CB 0.750 39.185 38.487 -0.086 0.000 1.025 143 N HN 0.269 nan 8.380 nan 0.000 0.514 144 I N 0.925 121.422 120.570 -0.121 0.000 2.406 144 I HA 0.331 4.503 4.170 0.003 0.000 0.290 144 I C -0.032 176.036 176.117 -0.080 0.000 0.999 144 I CA -0.158 61.079 61.300 -0.105 0.000 1.124 144 I CB 1.621 39.544 38.000 -0.128 0.000 1.289 144 I HN -0.225 nan 8.210 nan 0.000 0.441 145 M N 5.686 125.248 119.600 -0.063 0.000 2.537 145 M HA 0.550 5.032 4.480 0.003 0.000 0.324 145 M C -0.915 175.350 176.300 -0.058 0.000 1.187 145 M CA -0.805 54.460 55.300 -0.059 0.000 0.993 145 M CB 2.063 34.630 32.600 -0.056 0.000 1.666 145 M HN 0.205 nan 8.290 nan 0.000 0.461 146 I N 1.678 122.214 120.570 -0.056 0.000 2.405 146 I HA 0.178 4.350 4.170 0.003 0.000 0.280 146 I C 0.351 176.433 176.117 -0.059 0.000 1.027 146 I CA -0.141 61.127 61.300 -0.053 0.000 1.161 146 I CB 1.027 39.000 38.000 -0.046 0.000 1.300 146 I HN 0.696 nan 8.210 nan 0.000 0.463 147 S N 4.663 120.323 115.700 -0.065 0.000 2.549 147 S HA 0.079 4.551 4.470 0.003 0.000 0.278 147 S C 1.552 176.114 174.600 -0.062 0.000 1.344 147 S CA 0.434 58.587 58.200 -0.078 0.000 1.025 147 S CB 0.837 63.994 63.200 -0.072 0.000 0.851 147 S HN 0.715 nan 8.310 nan 0.000 0.530 148 A N 2.424 125.203 122.820 -0.068 0.000 2.259 148 A HA 0.069 4.391 4.320 0.003 0.000 0.212 148 A C 1.705 179.271 177.584 -0.031 0.000 1.178 148 A CA 1.473 53.484 52.037 -0.043 0.000 0.734 148 A CB -0.903 18.075 19.000 -0.037 0.000 0.774 148 A HN 1.146 nan 8.150 nan 0.000 0.481 149 T N -4.286 110.247 114.554 -0.035 0.000 3.266 149 T HA 0.218 4.570 4.350 0.003 0.000 0.278 149 T C 0.242 174.925 174.700 -0.028 0.000 1.010 149 T CA 0.037 62.121 62.100 -0.026 0.000 0.909 149 T CB -0.552 68.301 68.868 -0.025 0.000 1.122 149 T HN 0.389 nan 8.240 nan 0.000 0.536 150 N N 0.816 119.497 118.700 -0.032 0.000 2.747 150 N HA -0.136 4.606 4.740 0.003 0.000 0.249 150 N C 0.099 175.587 175.510 -0.038 0.000 1.107 150 N CA 0.905 53.935 53.050 -0.033 0.000 0.707 150 N CB -1.507 36.964 38.487 -0.026 0.000 1.054 150 N HN 0.894 nan 8.380 nan 0.000 0.555 151 A N -0.228 122.567 122.820 -0.042 0.000 2.303 151 A HA 0.663 4.985 4.320 0.003 0.000 0.317 151 A C 0.523 178.081 177.584 -0.044 0.000 1.149 151 A CA -0.401 51.611 52.037 -0.042 0.000 0.822 151 A CB 1.356 20.331 19.000 -0.043 0.000 1.131 151 A HN 0.021 nan 8.150 nan 0.000 0.493 152 V N 2.901 122.792 119.914 -0.039 0.000 2.481 152 V HA 0.429 4.551 4.120 0.003 0.000 0.286 152 V C -0.241 175.836 176.094 -0.027 0.000 1.042 152 V CA -0.442 61.835 62.300 -0.039 0.000 0.928 152 V CB 1.394 33.192 31.823 -0.042 0.000 0.986 152 V HN 0.832 nan 8.190 nan 0.000 0.462 153 K N 3.620 124.001 120.400 -0.033 0.000 2.482 153 K HA 0.578 4.900 4.320 0.003 0.000 0.251 153 K C -1.340 175.250 176.600 -0.018 0.000 0.936 153 K CA -0.578 55.699 56.287 -0.016 0.000 0.791 153 K CB 2.386 34.869 32.500 -0.028 0.000 1.213 153 K HN 0.365 nan 8.250 nan 0.000 0.428 154 V N 4.534 124.454 119.914 0.010 0.000 2.427 154 V HA 0.368 4.490 4.120 0.003 0.000 0.286 154 V C 0.939 177.076 176.094 0.071 0.000 1.034 154 V CA -0.458 61.847 62.300 0.009 0.000 0.893 154 V CB 1.242 33.071 31.823 0.009 0.000 0.982 154 V HN 0.856 nan 8.190 nan 0.000 0.452 155 M N 0.676 120.302 119.600 0.043 0.000 2.231 155 M HA 0.545 5.027 4.480 0.003 0.000 0.347 155 M C -0.150 176.162 176.300 0.019 0.000 0.901 155 M CA 0.034 55.372 55.300 0.065 0.000 1.064 155 M CB 0.880 33.499 32.600 0.032 0.000 1.861 155 M HN 0.383 nan 8.290 nan 0.000 0.638 156 D N 0.544 120.895 120.400 -0.080 0.000 2.303 156 D HA 0.383 5.024 4.640 0.003 0.000 0.236 156 D C -0.857 175.047 176.300 -0.660 0.000 1.068 156 D CA -0.325 53.568 54.000 -0.178 0.000 0.830 156 D CB 1.087 41.853 40.800 -0.056 0.000 1.109 156 D HN 0.218 nan 8.370 nan 0.000 0.496 157 F N 0.701 120.485 119.950 -0.277 0.000 2.688 157 F HA 0.258 4.786 4.527 0.002 0.000 0.310 157 F C 2.187 177.869 175.800 -0.196 0.000 1.098 157 F CA -0.448 57.345 58.000 -0.345 0.000 1.228 157 F CB 0.900 39.740 39.000 -0.268 0.000 1.042 157 F HN 0.523 nan 8.300 nan 0.000 0.557 158 G N 0.338 109.122 108.800 -0.027 0.000 2.499 158 G HA2 -0.223 3.739 3.960 0.003 0.000 0.221 158 G HA3 -0.223 3.739 3.960 0.003 0.000 0.221 158 G C 1.179 176.092 174.900 0.020 0.000 1.109 158 G CA 1.042 46.144 45.100 0.004 0.000 0.749 158 G HN 0.273 nan 8.290 nan 0.000 0.568 159 I N 0.560 121.128 120.570 -0.003 0.000 3.947 159 I HA 0.430 4.602 4.170 0.003 0.000 0.327 159 I C 0.941 177.075 176.117 0.028 0.000 1.519 159 I CA -0.983 60.334 61.300 0.029 0.000 1.122 159 I CB 0.822 38.847 38.000 0.041 0.000 1.146 159 I HN 0.105 nan 8.210 nan 0.000 0.442 160 A N 1.073 123.908 122.820 0.024 0.000 2.309 160 A HA 0.774 5.095 4.320 0.003 0.000 0.298 160 A C 0.182 177.816 177.584 0.084 0.000 1.165 160 A CA -0.385 51.697 52.037 0.075 0.000 0.821 160 A CB 0.483 19.596 19.000 0.188 0.000 1.102 160 A HN 0.262 nan 8.150 nan 0.000 0.500 161 R N 1.386 121.932 120.500 0.076 0.000 2.437 161 R HA 0.545 4.887 4.340 0.003 0.000 0.310 161 R C -0.391 175.936 176.300 0.044 0.000 0.955 161 R CA -0.440 55.689 56.100 0.048 0.000 0.851 161 R CB 2.094 32.416 30.300 0.036 0.000 1.161 161 R HN 0.817 nan 8.270 nan 0.000 0.446 162 A N 5.050 127.883 122.820 0.021 0.000 2.347 162 A HA 0.237 4.559 4.320 0.003 0.000 0.287 162 A C 0.785 178.370 177.584 0.000 0.000 1.199 162 A CA -0.406 51.636 52.037 0.008 0.000 0.851 162 A CB -0.101 18.889 19.000 -0.016 0.000 1.118 162 A HN 0.787 nan 8.150 nan 0.000 0.525 180 A N 0.772 123.630 122.820 0.063 0.000 2.535 180 A HA 0.278 4.600 4.320 0.003 0.000 0.273 180 A C 1.758 179.396 177.584 0.091 0.000 1.267 180 A CA -0.122 51.966 52.037 0.086 0.000 0.940 180 A CB -0.031 19.027 19.000 0.098 0.000 1.101 180 A HN 0.579 nan 8.150 nan 0.000 0.521 181 Q N -0.927 118.835 119.800 -0.063 0.000 2.297 181 Q HA -0.172 4.170 4.340 0.003 0.000 0.208 181 Q C -0.010 175.808 176.000 -0.304 0.000 0.981 181 Q CA 1.419 57.074 55.803 -0.247 0.000 0.876 181 Q CB -0.215 28.123 28.738 -0.666 0.000 0.921 181 Q HN 0.914 nan 8.270 nan 0.000 0.446 182 Y N -0.577 119.797 120.300 0.123 0.000 2.696 182 Y HA 0.317 4.868 4.550 0.002 0.000 0.260 182 Y C 0.130 176.015 175.900 -0.025 0.000 1.165 182 Y CA -0.313 57.801 58.100 0.024 0.000 1.189 182 Y CB 0.428 38.883 38.460 -0.010 0.000 1.180 182 Y HN -0.079 nan 8.280 nan 0.000 0.538 183 L N 0.617 121.844 121.223 0.007 0.000 2.344 183 L HA 0.491 4.833 4.340 0.003 0.000 0.272 183 L C 0.502 177.301 176.870 -0.118 0.000 1.035 183 L CA -1.029 53.807 54.840 -0.008 0.000 0.807 183 L CB 1.596 43.663 42.059 0.015 0.000 1.237 183 L HN 0.118 nan 8.230 nan 0.000 0.442 184 S N 0.682 116.346 115.700 -0.061 0.000 2.610 184 S HA 0.319 4.791 4.470 0.003 0.000 0.273 184 S C -2.091 172.312 174.600 -0.327 0.000 1.274 184 S CA -1.212 56.769 58.200 -0.365 0.000 1.023 184 S CB 1.501 64.520 63.200 -0.302 0.000 0.962 184 S HN 0.362 nan 8.310 nan 0.000 0.523 185 P HA -0.261 nan 4.420 nan 0.000 0.214 185 P C 1.812 179.021 177.300 -0.152 0.000 1.169 185 P CA 1.872 64.843 63.100 -0.214 0.000 0.908 185 P CB -0.115 31.449 31.700 -0.228 0.000 0.791 186 E N 0.355 120.452 120.200 -0.172 0.000 2.108 186 E HA -0.321 4.031 4.350 0.003 0.000 0.203 186 E C 2.017 178.574 176.600 -0.072 0.000 1.022 186 E CA 1.612 57.948 56.400 -0.106 0.000 0.823 186 E CB -1.271 28.366 29.700 -0.105 0.000 0.744 186 E HN 0.368 nan 8.360 nan 0.000 0.456 187 Q N 0.473 120.228 119.800 -0.075 0.000 2.451 187 Q HA 0.079 4.421 4.340 0.003 0.000 0.206 187 Q C 1.976 177.964 176.000 -0.021 0.000 0.947 187 Q CA 0.619 56.402 55.803 -0.033 0.000 0.937 187 Q CB 0.043 28.772 28.738 -0.014 0.000 1.025 187 Q HN 0.414 nan 8.270 nan 0.000 0.511 188 A N 0.995 123.793 122.820 -0.037 0.000 1.858 188 A HA -0.130 4.192 4.320 0.003 0.000 0.216 188 A C 1.273 178.859 177.584 0.003 0.000 1.190 188 A CA 0.954 52.986 52.037 -0.008 0.000 0.617 188 A CB -0.122 18.872 19.000 -0.010 0.000 0.827 188 A HN 0.290 nan 8.150 nan 0.000 0.443 189 R N -2.247 118.249 120.500 -0.007 0.000 2.523 189 R HA 0.443 4.784 4.340 0.003 0.000 0.223 189 R C 1.349 177.649 176.300 -0.001 0.000 1.280 189 R CA 0.012 56.112 56.100 -0.001 0.000 1.047 189 R CB -0.165 30.132 30.300 -0.005 0.000 1.650 189 R HN 0.218 nan 8.270 nan 0.000 0.545 190 G N 0.105 108.905 108.800 -0.000 0.000 3.233 190 G HA2 -0.026 3.935 3.960 0.003 0.000 0.227 190 G HA3 -0.026 3.935 3.960 0.003 0.000 0.227 190 G C -0.010 174.887 174.900 -0.005 0.000 1.175 190 G CA -0.188 44.913 45.100 0.001 0.000 0.781 190 G HN 0.396 nan 8.290 nan 0.000 0.542 191 D N 1.218 121.610 120.400 -0.013 0.000 1.998 191 D HA -0.066 4.576 4.640 0.003 0.000 0.237 191 D C 1.261 177.549 176.300 -0.020 0.000 1.289 191 D CA 0.936 54.925 54.000 -0.019 0.000 0.939 191 D CB 0.138 40.920 40.800 -0.030 0.000 1.437 191 D HN 0.282 nan 8.370 nan 0.000 0.544 192 S N -0.333 115.351 115.700 -0.026 0.000 2.466 192 S HA 0.253 4.725 4.470 0.003 0.000 0.286 192 S C -0.190 174.393 174.600 -0.029 0.000 1.221 192 S CA -0.851 57.333 58.200 -0.026 0.000 1.091 192 S CB 0.228 63.410 63.200 -0.029 0.000 0.956 192 S HN 0.227 nan 8.310 nan 0.000 0.501 193 V N 5.536 125.438 119.914 -0.020 0.000 2.311 193 V HA 0.438 4.560 4.120 0.003 0.000 0.275 193 V C -0.062 176.020 176.094 -0.020 0.000 1.022 193 V CA -0.527 61.764 62.300 -0.015 0.000 0.830 193 V CB 0.507 32.332 31.823 0.002 0.000 1.012 193 V HN 1.057 nan 8.190 nan 0.000 0.452 194 D N 4.370 124.748 120.400 -0.035 0.000 2.898 194 D HA 0.519 5.161 4.640 0.003 0.000 0.266 194 D C 1.259 177.486 176.300 -0.122 0.000 1.173 194 D CA 0.065 54.022 54.000 -0.072 0.000 1.078 194 D CB 1.400 42.156 40.800 -0.073 0.000 1.326 194 D HN 0.306 nan 8.370 nan 0.000 0.622 195 A N 0.479 123.150 122.820 -0.249 0.000 1.859 195 A HA -0.279 4.043 4.320 0.003 0.000 0.218 195 A C 2.189 179.699 177.584 -0.122 0.000 1.209 195 A CA 2.582 54.337 52.037 -0.470 0.000 0.639 195 A CB -1.092 17.644 19.000 -0.440 0.000 0.835 195 A HN 0.583 nan 8.150 nan 0.000 0.450 196 R N -0.156 120.320 120.500 -0.040 0.000 2.185 196 R HA -0.124 4.218 4.340 0.003 0.000 0.247 196 R C 2.488 178.838 176.300 0.085 0.000 1.159 196 R CA 1.449 57.578 56.100 0.048 0.000 0.988 196 R CB -0.440 29.879 30.300 0.032 0.000 0.871 196 R HN 0.586 nan 8.270 nan 0.000 0.458 197 S N 0.930 116.658 115.700 0.046 0.000 2.359 197 S HA -0.159 4.313 4.470 0.003 0.000 0.224 197 S C 1.274 175.954 174.600 0.134 0.000 1.035 197 S CA 1.683 59.925 58.200 0.071 0.000 1.018 197 S CB -0.283 62.935 63.200 0.030 0.000 0.876 197 S HN 0.323 nan 8.310 nan 0.000 0.448 198 D N 0.986 121.461 120.400 0.125 0.000 2.117 198 D HA -0.063 4.579 4.640 0.003 0.000 0.197 198 D C 1.951 178.328 176.300 0.127 0.000 0.987 198 D CA 0.655 54.733 54.000 0.131 0.000 0.829 198 D CB -0.492 40.450 40.800 0.236 0.000 0.961 198 D HN 0.151 nan 8.370 nan 0.000 0.460 199 V N 0.234 120.250 119.914 0.171 0.000 2.332 199 V HA -0.288 3.833 4.120 0.003 0.000 0.248 199 V C 2.056 178.248 176.094 0.164 0.000 1.055 199 V CA 1.557 63.958 62.300 0.168 0.000 1.038 199 V CB -0.620 31.323 31.823 0.200 0.000 0.651 199 V HN 0.275 nan 8.190 nan 0.000 0.450 200 Y N 0.936 121.270 120.300 0.057 0.000 2.242 200 Y HA -0.195 4.359 4.550 0.007 0.000 0.291 200 Y C 2.689 178.607 175.900 0.030 0.000 1.137 200 Y CA 1.723 59.847 58.100 0.040 0.000 1.181 200 Y CB -0.148 38.318 38.460 0.010 0.000 0.989 200 Y HN 0.218 nan 8.280 nan 0.000 0.527 201 S N 0.519 116.275 115.700 0.093 0.000 2.345 201 S HA -0.181 4.291 4.470 0.003 0.000 0.220 201 S C 2.036 176.600 174.600 -0.060 0.000 1.031 201 S CA 1.436 59.643 58.200 0.012 0.000 0.996 201 S CB -0.724 62.494 63.200 0.029 0.000 0.882 201 S HN 0.474 nan 8.310 nan 0.000 0.445 202 L N 1.162 122.355 121.223 -0.051 0.000 2.189 202 L HA -0.159 4.183 4.340 0.003 0.000 0.214 202 L C 2.552 179.391 176.870 -0.052 0.000 1.097 202 L CA 1.141 55.941 54.840 -0.067 0.000 0.764 202 L CB -0.940 41.089 42.059 -0.051 0.000 0.900 202 L HN 0.461 nan 8.230 nan 0.000 0.436 203 G N -1.293 107.467 108.800 -0.067 0.000 2.432 203 G HA2 -0.230 3.732 3.960 0.003 0.000 0.219 203 G HA3 -0.230 3.732 3.960 0.003 0.000 0.219 203 G C 1.584 176.446 174.900 -0.064 0.000 1.135 203 G CA 0.826 45.886 45.100 -0.066 0.000 0.767 203 G HN 0.412 nan 8.290 nan 0.000 0.550 204 C N -0.130 119.100 119.300 -0.117 0.000 2.462 204 C HA 0.021 4.483 4.460 0.003 0.000 0.278 204 C C 3.029 178.080 174.990 0.102 0.000 1.253 204 C CA 0.642 59.649 59.018 -0.019 0.000 1.713 204 C CB -0.900 26.900 27.740 0.099 0.000 2.049 204 C HN 0.294 nan 8.230 nan 0.000 0.477 205 V N 1.362 121.295 119.914 0.031 0.000 2.252 205 V HA -0.246 3.876 4.120 0.003 0.000 0.249 205 V C 2.398 178.500 176.094 0.012 0.000 1.056 205 V CA 2.245 64.528 62.300 -0.028 0.000 1.022 205 V CB -0.946 30.798 31.823 -0.131 0.000 0.641 205 V HN 0.551 nan 8.190 nan 0.000 0.445 206 L N -0.633 120.594 121.223 0.006 0.000 2.129 206 L HA -0.241 4.101 4.340 0.003 0.000 0.212 206 L C 2.234 179.129 176.870 0.042 0.000 1.087 206 L CA 2.130 56.974 54.840 0.006 0.000 0.757 206 L CB -0.789 41.273 42.059 0.005 0.000 0.896 206 L HN 0.471 nan 8.230 nan 0.000 0.434 207 Y N -0.186 120.080 120.300 -0.056 0.000 2.220 207 Y HA -0.215 4.338 4.550 0.006 0.000 0.291 207 Y C 2.640 178.507 175.900 -0.054 0.000 1.129 207 Y CA 1.870 59.933 58.100 -0.062 0.000 1.161 207 Y CB 0.115 38.520 38.460 -0.092 0.000 0.997 207 Y HN 0.375 nan 8.280 nan 0.000 0.522 208 E N -0.585 119.778 120.200 0.272 0.000 2.046 208 E HA -0.171 4.180 4.350 0.003 0.000 0.190 208 E C 2.075 178.698 176.600 0.039 0.000 0.982 208 E CA 1.358 57.867 56.400 0.181 0.000 0.800 208 E CB -0.126 29.684 29.700 0.185 0.000 0.756 208 E HN 0.304 nan 8.360 nan 0.000 0.449 209 V N 1.273 121.191 119.914 0.007 0.000 2.660 209 V HA -0.256 3.866 4.120 0.003 0.000 0.257 209 V C 2.115 178.153 176.094 -0.093 0.000 1.088 209 V CA 1.315 63.589 62.300 -0.043 0.000 1.106 209 V CB -0.340 31.455 31.823 -0.046 0.000 0.686 209 V HN 0.325 nan 8.190 nan 0.000 0.481 210 L N -0.444 120.710 121.223 -0.114 0.000 2.200 210 L HA -0.026 4.316 4.340 0.003 0.000 0.200 210 L C 2.697 179.378 176.870 -0.314 0.000 1.072 210 L CA 1.644 56.370 54.840 -0.190 0.000 0.787 210 L CB -0.532 41.415 42.059 -0.186 0.000 0.957 210 L HN 0.536 nan 8.230 nan 0.000 0.459 211 T N -4.031 110.366 114.554 -0.261 0.000 2.901 211 T HA 0.182 4.534 4.350 0.003 0.000 0.252 211 T C 1.420 175.997 174.700 -0.204 0.000 1.035 211 T CA 0.869 62.822 62.100 -0.245 0.000 1.142 211 T CB 0.492 69.294 68.868 -0.110 0.000 0.869 211 T HN 0.369 nan 8.240 nan 0.000 0.442 212 G N 0.298 109.054 108.800 -0.074 0.000 2.234 212 G HA2 -0.015 3.947 3.960 0.003 0.000 0.153 212 G HA3 -0.015 3.947 3.960 0.003 0.000 0.153 212 G C -0.280 174.647 174.900 0.045 0.000 1.013 212 G CA -0.066 45.014 45.100 -0.032 0.000 0.712 212 G HN 0.683 nan 8.290 nan 0.000 0.491 213 E N -0.424 119.834 120.200 0.097 0.000 2.423 213 E HA 0.393 4.745 4.350 0.003 0.000 0.280 213 E C -3.085 173.595 176.600 0.134 0.000 1.030 213 E CA -1.969 54.496 56.400 0.107 0.000 0.812 213 E CB 3.024 32.773 29.700 0.081 0.000 1.313 213 E HN 0.036 nan 8.360 nan 0.000 0.456 214 P HA 0.113 nan 4.420 nan 0.000 0.274 214 P C -2.169 174.805 177.300 -0.543 0.000 1.237 214 P CA -1.090 61.888 63.100 -0.203 0.000 0.793 214 P CB 0.292 31.834 31.700 -0.263 0.000 0.977 215 P HA -0.109 nan 4.420 nan 0.000 0.217 215 P C -0.452 176.085 177.300 -1.272 0.000 1.148 215 P CA 1.652 63.754 63.100 -1.664 0.000 0.828 215 P CB -0.019 30.684 31.700 -1.662 0.000 0.783 216 F N -1.205 118.519 119.950 -0.378 0.000 2.557 216 F HA 0.341 4.871 4.527 0.005 0.000 0.316 216 F C 0.341 175.989 175.800 -0.253 0.000 1.141 216 F CA -1.115 56.693 58.000 -0.320 0.000 0.922 216 F CB 0.923 39.630 39.000 -0.489 0.000 1.194 216 F HN -0.396 nan 8.300 nan 0.000 0.443 217 T N -0.391 114.180 114.554 0.028 0.000 2.888 217 T HA 0.930 5.282 4.350 0.003 0.000 0.284 217 T C -0.140 174.562 174.700 0.003 0.000 1.017 217 T CA -0.940 61.154 62.100 -0.008 0.000 1.022 217 T CB 2.011 70.878 68.868 -0.001 0.000 1.013 217 T HN 0.926 nan 8.240 nan 0.000 0.465 218 G N 0.693 109.487 108.800 -0.010 0.000 2.696 218 G HA2 0.503 4.464 3.960 0.003 0.000 0.295 218 G HA3 0.503 4.464 3.960 0.003 0.000 0.295 218 G C -0.448 174.449 174.900 -0.004 0.000 1.398 218 G CA -0.799 44.298 45.100 -0.006 0.000 0.920 218 G HN 0.546 nan 8.290 nan 0.000 0.492 219 D N -0.243 120.156 120.400 -0.002 0.000 2.149 219 D HA 0.062 4.704 4.640 0.003 0.000 0.201 219 D C 1.802 178.101 176.300 -0.001 0.000 0.972 219 D CA 1.662 55.662 54.000 -0.000 0.000 0.835 219 D CB 0.290 41.090 40.800 -0.001 0.000 0.966 219 D HN 0.498 nan 8.370 nan 0.000 0.476 220 S N -1.381 114.317 115.700 -0.003 0.000 2.566 220 S HA 0.482 4.954 4.470 0.003 0.000 0.298 220 S C -2.187 172.414 174.600 0.003 0.000 1.083 220 S CA -1.426 56.774 58.200 -0.001 0.000 0.978 220 S CB 2.498 65.694 63.200 -0.006 0.000 1.073 220 S HN -0.302 nan 8.310 nan 0.000 0.491 221 P HA -0.163 nan 4.420 nan 0.000 0.214 221 P C 1.602 178.918 177.300 0.026 0.000 1.169 221 P CA 1.180 64.292 63.100 0.021 0.000 0.908 221 P CB -0.162 31.553 31.700 0.026 0.000 0.791 222 V N 0.356 120.280 119.914 0.017 0.000 2.380 222 V HA -0.304 3.817 4.120 0.003 0.000 0.251 222 V C 2.546 178.656 176.094 0.026 0.000 1.063 222 V CA 2.537 64.848 62.300 0.017 0.000 1.055 222 V CB -1.837 29.979 31.823 -0.012 0.000 0.657 222 V HN 0.302 nan 8.190 nan 0.000 0.455 223 S N -0.240 115.463 115.700 0.005 0.000 2.382 223 S HA -0.163 4.309 4.470 0.003 0.000 0.228 223 S C 1.900 176.513 174.600 0.022 0.000 1.027 223 S CA 1.660 59.869 58.200 0.015 0.000 0.991 223 S CB -0.604 62.592 63.200 -0.006 0.000 0.823 223 S HN 0.349 nan 8.310 nan 0.000 0.469 224 V N 2.954 122.866 119.914 -0.003 0.000 2.244 224 V HA -0.085 4.036 4.120 0.003 0.000 0.244 224 V C 3.197 179.271 176.094 -0.035 0.000 1.042 224 V CA 1.603 63.871 62.300 -0.054 0.000 1.006 224 V CB -1.717 30.097 31.823 -0.015 0.000 0.641 224 V HN 0.656 nan 8.190 nan 0.000 0.446 225 A N -0.437 122.436 122.820 0.089 0.000 1.881 225 A HA -0.372 3.949 4.320 0.003 0.000 0.219 225 A C 2.183 179.816 177.584 0.082 0.000 1.215 225 A CA 2.727 54.850 52.037 0.144 0.000 0.648 225 A CB -1.165 17.899 19.000 0.108 0.000 0.832 225 A HN 0.652 nan 8.150 nan 0.000 0.455 226 Y N 0.638 120.894 120.300 -0.074 0.000 2.102 226 Y HA -0.331 4.217 4.550 -0.003 0.000 0.280 226 Y C 2.621 178.391 175.900 -0.216 0.000 1.178 226 Y CA 2.493 60.525 58.100 -0.114 0.000 1.146 226 Y CB -0.652 37.745 38.460 -0.106 0.000 0.968 226 Y HN 0.507 nan 8.280 nan 0.000 0.504 227 Q N -1.411 118.187 119.800 -0.337 0.000 2.096 227 Q HA -0.254 4.087 4.340 0.003 0.000 0.204 227 Q C 2.122 177.468 176.000 -1.091 0.000 0.982 227 Q CA 1.536 56.849 55.803 -0.816 0.000 0.850 227 Q CB -0.373 27.816 28.738 -0.915 0.000 0.901 227 Q HN 0.636 nan 8.270 nan 0.000 0.422 228 H N -0.737 117.998 119.070 -0.559 0.000 2.387 228 H HA -0.060 4.497 4.556 0.001 0.000 0.299 228 H C 0.923 176.146 175.328 -0.174 0.000 1.099 228 H CA 1.055 57.002 56.048 -0.168 0.000 1.315 228 H CB 0.054 29.866 29.762 0.082 0.000 1.380 228 H HN 0.038 nan 8.280 nan 0.000 0.513 229 V N 1.185 121.019 119.914 -0.133 0.000 2.622 229 V HA 0.307 4.429 4.120 0.003 0.000 0.296 229 V C 0.401 176.309 176.094 -0.310 0.000 1.174 229 V CA 0.123 62.324 62.300 -0.166 0.000 1.391 229 V CB -0.126 31.628 31.823 -0.115 0.000 1.553 229 V HN 0.267 nan 8.190 nan 0.000 0.581 230 R N 0.926 121.203 120.500 -0.371 0.000 2.124 230 R HA 0.143 4.485 4.340 0.003 0.000 0.075 230 R C -0.506 175.582 176.300 -0.352 0.000 0.611 230 R CA 0.433 56.261 56.100 -0.452 0.000 1.541 230 R CB 0.237 29.971 30.300 -0.943 0.000 1.060 230 R HN 0.561 nan 8.270 nan 0.000 0.508 231 E N 0.887 120.880 120.200 -0.345 0.000 2.292 231 E HA 0.282 4.634 4.350 0.003 0.000 0.272 231 E C -1.286 175.365 176.600 0.086 0.000 0.881 231 E CA -0.843 55.443 56.400 -0.191 0.000 0.754 231 E CB 1.999 31.509 29.700 -0.315 0.000 1.201 231 E HN 0.052 nan 8.360 nan 0.000 0.425 232 D N 3.018 123.509 120.400 0.151 0.000 2.389 232 D HA 0.188 4.829 4.640 0.003 0.000 0.247 232 D C -2.188 174.304 176.300 0.320 0.000 1.128 232 D CA -1.272 52.861 54.000 0.222 0.000 0.884 232 D CB 0.558 41.431 40.800 0.122 0.000 1.194 232 D HN 0.012 nan 8.370 nan 0.000 0.441 233 P HA 0.095 nan 4.420 nan 0.000 0.269 233 P C 0.052 177.399 177.300 0.079 0.000 1.252 233 P CA -0.518 62.554 63.100 -0.046 0.000 0.780 233 P CB 0.216 31.830 31.700 -0.142 0.000 0.829 234 I N 7.363 127.984 120.570 0.086 0.000 3.114 234 I HA -0.110 4.062 4.170 0.003 0.000 0.320 234 I C -1.724 174.474 176.117 0.136 0.000 1.230 234 I CA -1.139 60.230 61.300 0.115 0.000 1.440 234 I CB -0.849 37.219 38.000 0.113 0.000 1.334 234 I HN 0.329 nan 8.210 nan 0.000 0.532 235 P HA -0.029 nan 4.420 nan 0.000 0.263 235 P C -1.959 175.320 177.300 -0.035 0.000 1.175 235 P CA -0.667 62.453 63.100 0.034 0.000 0.761 235 P CB 0.036 31.749 31.700 0.021 0.000 0.794 236 P HA -0.287 nan 4.420 nan 0.000 0.215 236 P C 1.569 178.795 177.300 -0.122 0.000 1.163 236 P CA 2.193 65.122 63.100 -0.285 0.000 0.894 236 P CB -0.361 31.164 31.700 -0.291 0.000 0.791 237 S N 0.044 115.703 115.700 -0.068 0.000 2.372 237 S HA -0.253 4.219 4.470 0.003 0.000 0.227 237 S C 2.150 176.733 174.600 -0.027 0.000 1.044 237 S CA 1.607 59.785 58.200 -0.037 0.000 1.050 237 S CB -1.783 61.401 63.200 -0.026 0.000 0.901 237 S HN 0.187 nan 8.310 nan 0.000 0.447 238 A N 0.990 123.800 122.820 -0.017 0.000 2.172 238 A HA 0.084 4.406 4.320 0.003 0.000 0.216 238 A C 2.225 179.814 177.584 0.008 0.000 1.154 238 A CA 0.942 52.978 52.037 -0.002 0.000 0.701 238 A CB -0.415 18.593 19.000 0.013 0.000 0.789 238 A HN 0.350 nan 8.150 nan 0.000 0.465 239 R N -1.552 118.951 120.500 0.005 0.000 2.225 239 R HA 0.159 4.500 4.340 0.003 0.000 0.194 239 R C -0.239 176.108 176.300 0.079 0.000 0.957 239 R CA 0.688 56.809 56.100 0.034 0.000 1.042 239 R CB -0.070 30.244 30.300 0.023 0.000 1.004 239 R HN 0.702 nan 8.270 nan 0.000 0.509 240 H N -0.868 118.161 119.070 -0.068 0.000 3.016 240 H HA 0.186 4.744 4.556 0.003 0.000 0.362 240 H C 0.256 175.553 175.328 -0.052 0.000 1.233 240 H CA -0.498 55.515 56.048 -0.058 0.000 1.124 240 H CB 1.680 31.396 29.762 -0.077 0.000 1.850 240 H HN -0.179 nan 8.280 nan 0.000 0.549 241 E N 1.965 121.689 120.200 -0.795 0.000 3.533 241 E HA 0.001 4.353 4.350 0.003 0.000 0.478 241 E C 0.820 177.309 176.600 -0.186 0.000 0.791 241 E CA 1.370 57.490 56.400 -0.468 0.000 3.034 241 E CB -0.906 28.462 29.700 -0.554 0.000 0.943 241 E HN 0.822 nan 8.360 nan 0.000 0.476 242 G N 0.994 109.725 108.800 -0.116 0.000 2.529 242 G HA2 0.137 4.098 3.960 0.003 0.000 0.285 242 G HA3 0.137 4.098 3.960 0.003 0.000 0.285 242 G C -0.462 174.453 174.900 0.025 0.000 0.632 242 G CA 0.272 45.361 45.100 -0.018 0.000 2.116 242 G HN 0.199 nan 8.290 nan 0.000 0.538 243 L N 1.316 122.541 121.223 0.003 0.000 2.372 243 L HA 0.255 4.597 4.340 0.003 0.000 0.273 243 L C 0.564 177.428 176.870 -0.010 0.000 0.989 243 L CA -0.706 54.136 54.840 0.004 0.000 0.841 243 L CB 1.997 44.056 42.059 -0.000 0.000 1.225 243 L HN 0.284 nan 8.230 nan 0.000 0.414 244 S N 2.366 118.063 115.700 -0.005 0.000 2.506 244 S HA 0.127 4.599 4.470 0.003 0.000 0.291 244 S C 1.326 175.924 174.600 -0.004 0.000 1.230 244 S CA 0.012 58.210 58.200 -0.004 0.000 1.107 244 S CB 0.892 64.093 63.200 0.001 0.000 0.942 244 S HN 0.714 nan 8.310 nan 0.000 0.502 245 A N 4.385 127.203 122.820 -0.004 0.000 2.272 245 A HA -0.064 4.257 4.320 0.003 0.000 0.213 245 A C 1.570 179.158 177.584 0.007 0.000 1.183 245 A CA 1.221 53.257 52.037 -0.001 0.000 0.719 245 A CB -0.268 18.731 19.000 -0.001 0.000 0.771 245 A HN 0.906 nan 8.150 nan 0.000 0.484 246 D N -0.990 119.416 120.400 0.010 0.000 2.327 246 D HA 0.049 4.691 4.640 0.003 0.000 0.205 246 D C 1.714 178.029 176.300 0.026 0.000 0.989 246 D CA 0.201 54.213 54.000 0.019 0.000 0.873 246 D CB 0.135 40.945 40.800 0.017 0.000 0.955 246 D HN 0.466 nan 8.370 nan 0.000 0.515 247 L N 0.882 122.114 121.223 0.015 0.000 2.209 247 L HA -0.091 4.251 4.340 0.003 0.000 0.207 247 L C 1.544 178.420 176.870 0.011 0.000 1.094 247 L CA 0.921 55.770 54.840 0.014 0.000 0.790 247 L CB 0.144 42.201 42.059 -0.003 0.000 0.932 247 L HN -0.196 nan 8.230 nan 0.000 0.447 248 D N 0.327 120.728 120.400 0.001 0.000 2.117 248 D HA -0.172 4.470 4.640 0.003 0.000 0.197 248 D C 2.212 178.529 176.300 0.028 0.000 0.987 248 D CA 1.371 55.371 54.000 0.001 0.000 0.829 248 D CB 0.041 40.839 40.800 -0.002 0.000 0.961 248 D HN 0.351 nan 8.370 nan 0.000 0.460 249 A N 0.113 122.954 122.820 0.036 0.000 1.978 249 A HA -0.162 4.159 4.320 0.003 0.000 0.220 249 A C 2.345 179.979 177.584 0.084 0.000 1.170 249 A CA 1.441 53.508 52.037 0.049 0.000 0.636 249 A CB -0.540 18.489 19.000 0.049 0.000 0.810 249 A HN 0.181 nan 8.150 nan 0.000 0.448 250 V N -0.862 119.120 119.914 0.113 0.000 2.331 250 V HA -0.149 3.973 4.120 0.003 0.000 0.242 250 V C 2.502 178.712 176.094 0.193 0.000 1.034 250 V CA 1.554 63.980 62.300 0.209 0.000 1.027 250 V CB -0.995 30.916 31.823 0.146 0.000 0.667 250 V HN 0.330 nan 8.190 nan 0.000 0.457 251 V N 0.297 120.275 119.914 0.107 0.000 2.233 251 V HA -0.285 3.837 4.120 0.003 0.000 0.247 251 V C 2.392 178.543 176.094 0.094 0.000 1.050 251 V CA 2.232 64.589 62.300 0.095 0.000 1.010 251 V CB -0.697 31.157 31.823 0.052 0.000 0.637 251 V HN 0.424 nan 8.190 nan 0.000 0.444 252 L N -0.055 121.214 121.223 0.077 0.000 2.265 252 L HA -0.211 4.131 4.340 0.003 0.000 0.215 252 L C 2.523 179.414 176.870 0.034 0.000 1.117 252 L CA 1.814 56.694 54.840 0.067 0.000 0.782 252 L CB -0.558 41.537 42.059 0.059 0.000 0.914 252 L HN 0.428 nan 8.230 nan 0.000 0.441 253 K N 0.903 121.301 120.400 -0.003 0.000 1.984 253 K HA -0.135 4.187 4.320 0.003 0.000 0.209 253 K C 2.107 178.626 176.600 -0.135 0.000 1.046 253 K CA 1.487 57.690 56.287 -0.139 0.000 0.934 253 K CB -0.275 32.023 32.500 -0.337 0.000 0.717 253 K HN 0.128 nan 8.250 nan 0.000 0.438 254 A N 0.838 123.642 122.820 -0.027 0.000 2.070 254 A HA -0.034 4.288 4.320 0.003 0.000 0.220 254 A C 1.865 179.513 177.584 0.107 0.000 1.159 254 A CA 1.159 53.257 52.037 0.101 0.000 0.656 254 A CB -0.527 18.621 19.000 0.245 0.000 0.800 254 A HN 0.401 nan 8.150 nan 0.000 0.453 255 L N -0.333 120.931 121.223 0.069 0.000 2.629 255 L HA 0.212 4.554 4.340 0.003 0.000 0.230 255 L C 1.128 178.206 176.870 0.347 0.000 1.151 255 L CA -0.310 54.597 54.840 0.112 0.000 0.924 255 L CB -0.284 41.767 42.059 -0.014 0.000 1.137 255 L HN 0.368 nan 8.230 nan 0.000 0.457 256 A N 0.090 123.032 122.820 0.203 0.000 2.524 256 A HA 0.038 4.360 4.320 0.003 0.000 0.250 256 A C 1.162 178.827 177.584 0.134 0.000 1.078 256 A CA -0.138 51.977 52.037 0.130 0.000 0.761 256 A CB 0.342 19.362 19.000 0.034 0.000 1.012 256 A HN 0.159 nan 8.150 nan 0.000 0.500 257 K N 1.453 121.906 120.400 0.088 0.000 2.160 257 K HA -0.148 4.174 4.320 0.003 0.000 0.206 257 K C 0.774 177.336 176.600 -0.063 0.000 1.047 257 K CA 1.585 57.865 56.287 -0.012 0.000 0.930 257 K CB -0.234 32.257 32.500 -0.016 0.000 0.720 257 K HN 0.754 nan 8.250 nan 0.000 0.450 258 N N 0.255 118.938 118.700 -0.028 0.000 2.408 258 N HA 0.093 4.835 4.740 0.003 0.000 0.257 258 N C -2.228 173.264 175.510 -0.029 0.000 1.064 258 N CA -2.213 50.816 53.050 -0.036 0.000 0.952 258 N CB 1.238 39.710 38.487 -0.025 0.000 1.093 258 N HN -0.206 nan 8.380 nan 0.000 0.490 259 P HA -0.212 nan 4.420 nan 0.000 0.217 259 P C 0.711 178.005 177.300 -0.010 0.000 1.158 259 P CA 1.487 64.574 63.100 -0.022 0.000 0.887 259 P CB 0.334 32.015 31.700 -0.032 0.000 0.792 260 E N -1.068 119.122 120.200 -0.016 0.000 2.110 260 E HA -0.153 4.199 4.350 0.003 0.000 0.193 260 E C 1.422 178.010 176.600 -0.020 0.000 0.988 260 E CA 0.987 57.379 56.400 -0.013 0.000 0.804 260 E CB -1.173 28.519 29.700 -0.014 0.000 0.745 260 E HN 0.338 nan 8.360 nan 0.000 0.458 261 N N 1.186 119.870 118.700 -0.027 0.000 2.461 261 N HA -0.026 4.716 4.740 0.003 0.000 0.188 261 N C 0.623 176.084 175.510 -0.082 0.000 1.134 261 N CA 0.221 53.245 53.050 -0.043 0.000 0.878 261 N CB 0.255 38.723 38.487 -0.031 0.000 0.972 261 N HN 0.320 nan 8.380 nan 0.000 0.456 262 R N -1.333 119.122 120.500 -0.073 0.000 2.944 262 R HA 0.325 4.667 4.340 0.003 0.000 0.233 262 R C -0.608 175.606 176.300 -0.143 0.000 1.346 262 R CA -0.734 55.278 56.100 -0.147 0.000 1.082 262 R CB 0.017 30.310 30.300 -0.011 0.000 1.434 262 R HN -0.205 nan 8.270 nan 0.000 0.510 263 Y N 1.524 121.857 120.300 0.055 0.000 2.717 263 Y HA -0.055 4.497 4.550 0.003 0.000 0.330 263 Y C 1.454 177.381 175.900 0.047 0.000 1.217 263 Y CA 0.147 58.275 58.100 0.047 0.000 1.506 263 Y CB 0.363 38.851 38.460 0.046 0.000 1.268 263 Y HN 0.520 nan 8.280 nan 0.000 0.561 264 Q N 1.335 121.243 119.800 0.181 0.000 2.311 264 Q HA -0.000 4.341 4.340 0.003 0.000 0.203 264 Q C 0.481 176.547 176.000 0.110 0.000 0.954 264 Q CA 0.989 56.857 55.803 0.109 0.000 0.885 264 Q CB -0.019 28.763 28.738 0.073 0.000 0.963 264 Q HN 0.824 nan 8.270 nan 0.000 0.471 265 T N -4.710 109.928 114.554 0.141 0.000 2.896 265 T HA 0.685 5.037 4.350 0.003 0.000 0.297 265 T C 0.622 175.402 174.700 0.133 0.000 1.108 265 T CA -0.295 61.886 62.100 0.136 0.000 1.004 265 T CB 1.743 70.672 68.868 0.102 0.000 1.159 265 T HN -0.070 nan 8.240 nan 0.000 0.499 266 A N 0.646 123.551 122.820 0.142 0.000 2.066 266 A HA 0.407 4.729 4.320 0.003 0.000 0.218 266 A C 2.339 179.910 177.584 -0.022 0.000 1.157 266 A CA 1.305 53.376 52.037 0.055 0.000 0.670 266 A CB -1.148 17.863 19.000 0.019 0.000 0.804 266 A HN 1.218 nan 8.150 nan 0.000 0.453 267 A N -0.394 122.427 122.820 0.003 0.000 1.970 267 A HA -0.059 4.263 4.320 0.003 0.000 0.216 267 A C 1.953 179.506 177.584 -0.053 0.000 1.170 267 A CA 1.399 53.424 52.037 -0.020 0.000 0.645 267 A CB -0.349 18.659 19.000 0.014 0.000 0.816 267 A HN 0.613 nan 8.150 nan 0.000 0.447 268 E N -0.600 119.580 120.200 -0.034 0.000 2.106 268 E HA -0.187 4.165 4.350 0.003 0.000 0.192 268 E C 1.960 178.373 176.600 -0.311 0.000 0.984 268 E CA 1.249 57.619 56.400 -0.049 0.000 0.806 268 E CB -0.162 29.591 29.700 0.088 0.000 0.750 268 E HN 0.679 nan 8.360 nan 0.000 0.458 269 M N 0.268 119.597 119.600 -0.452 0.000 2.156 269 M HA -0.148 4.334 4.480 0.003 0.000 0.264 269 M C 2.444 178.436 176.300 -0.514 0.000 1.067 269 M CA 1.343 56.078 55.300 -0.942 0.000 1.131 269 M CB -0.027 32.288 32.600 -0.474 0.000 1.368 269 M HN -0.068 nan 8.290 nan 0.000 0.416 270 R N 0.235 120.576 120.500 -0.266 0.000 2.083 270 R HA -0.158 4.184 4.340 0.003 0.000 0.237 270 R C 2.108 178.322 176.300 -0.143 0.000 1.137 270 R CA 1.809 57.810 56.100 -0.165 0.000 0.951 270 R CB -0.529 29.710 30.300 -0.103 0.000 0.851 270 R HN 0.538 nan 8.270 nan 0.000 0.434 271 A N 0.652 123.392 122.820 -0.134 0.000 1.917 271 A HA -0.228 4.094 4.320 0.003 0.000 0.219 271 A C 1.628 179.164 177.584 -0.081 0.000 1.182 271 A CA 2.152 54.140 52.037 -0.081 0.000 0.633 271 A CB -0.559 18.407 19.000 -0.055 0.000 0.819 271 A HN 0.427 nan 8.150 nan 0.000 0.448 272 D N -1.503 118.804 120.400 -0.154 0.000 2.340 272 D HA 0.195 4.837 4.640 0.003 0.000 0.220 272 D C 1.490 177.749 176.300 -0.069 0.000 1.039 272 D CA 0.265 54.211 54.000 -0.091 0.000 0.866 272 D CB 0.087 40.836 40.800 -0.085 0.000 0.913 272 D HN 0.450 nan 8.370 nan 0.000 0.523 273 L N -1.101 120.066 121.223 -0.093 0.000 2.362 273 L HA 0.040 4.381 4.340 0.003 0.000 0.204 273 L C 2.071 178.938 176.870 -0.005 0.000 1.060 273 L CA 0.169 54.977 54.840 -0.054 0.000 0.827 273 L CB 0.210 42.214 42.059 -0.092 0.000 1.027 273 L HN -0.084 nan 8.230 nan 0.000 0.474 274 V N 0.058 119.962 119.914 -0.016 0.000 2.407 274 V HA -0.252 3.870 4.120 0.003 0.000 0.248 274 V C 2.536 178.668 176.094 0.063 0.000 1.055 274 V CA 1.602 63.921 62.300 0.032 0.000 1.049 274 V CB -0.762 31.066 31.823 0.008 0.000 0.662 274 V HN 0.390 nan 8.190 nan 0.000 0.455 275 R N -0.054 120.463 120.500 0.030 0.000 2.088 275 R HA -0.138 4.203 4.340 0.003 0.000 0.232 275 R C 2.327 178.652 176.300 0.042 0.000 1.136 275 R CA 1.744 57.863 56.100 0.031 0.000 0.926 275 R CB -0.887 29.427 30.300 0.023 0.000 0.837 275 R HN 0.389 nan 8.270 nan 0.000 0.429 276 V N 0.651 120.592 119.914 0.045 0.000 2.392 276 V HA -0.281 3.841 4.120 0.003 0.000 0.249 276 V C 2.243 178.379 176.094 0.070 0.000 1.059 276 V CA 2.202 64.531 62.300 0.047 0.000 1.051 276 V CB -0.744 31.106 31.823 0.045 0.000 0.658 276 V HN 0.391 nan 8.190 nan 0.000 0.455 277 H N 0.921 119.982 119.070 -0.015 0.000 2.319 277 H HA -0.110 4.448 4.556 0.003 0.000 0.299 277 H C 2.086 177.407 175.328 -0.012 0.000 1.092 277 H CA 2.067 58.106 56.048 -0.015 0.000 1.302 277 H CB -0.099 29.651 29.762 -0.019 0.000 1.373 277 H HN 0.482 nan 8.280 nan 0.000 0.497 278 N N -0.870 117.820 118.700 -0.017 0.000 2.097 278 N HA -0.016 4.726 4.740 0.003 0.000 0.184 278 N C 1.521 176.983 175.510 -0.080 0.000 1.082 278 N CA 1.694 54.695 53.050 -0.082 0.000 0.909 278 N CB -0.763 37.714 38.487 -0.016 0.000 1.051 278 N HN 0.493 nan 8.380 nan 0.000 0.449 279 G N -0.862 107.917 108.800 -0.036 0.000 4.247 279 G HA2 0.091 4.053 3.960 0.003 0.000 0.231 279 G HA3 0.091 4.053 3.960 0.003 0.000 0.231 279 G C -0.322 174.572 174.900 -0.010 0.000 1.079 279 G CA -0.215 44.868 45.100 -0.029 0.000 0.850 279 G HN 0.142 nan 8.290 nan 0.000 0.435 280 E N 1.156 121.355 120.200 -0.001 0.000 2.392 280 E HA 0.413 4.765 4.350 0.003 0.000 0.259 280 E C -2.285 174.323 176.600 0.014 0.000 1.108 280 E CA -1.067 55.337 56.400 0.008 0.000 0.916 280 E CB 0.947 30.654 29.700 0.012 0.000 0.989 280 E HN 0.062 nan 8.360 nan 0.000 0.432 281 P HA 0.166 nan 4.420 nan 0.000 0.276 281 P C -2.518 174.802 177.300 0.033 0.000 1.230 281 P CA -1.109 62.005 63.100 0.022 0.000 0.776 281 P CB 0.488 32.200 31.700 0.019 0.000 0.888 282 P HA 0.131 nan 4.420 nan 0.000 0.276 282 P C -0.027 177.314 177.300 0.068 0.000 1.235 282 P CA 0.127 63.264 63.100 0.062 0.000 0.772 282 P CB 0.448 32.190 31.700 0.070 0.000 0.871 283 E N 1.427 121.678 120.200 0.085 0.000 2.301 283 E HA 0.197 4.548 4.350 0.003 0.000 0.195 283 E C 0.164 176.824 176.600 0.100 0.000 1.171 283 E CA -0.287 56.163 56.400 0.083 0.000 1.142 283 E CB -0.033 29.719 29.700 0.086 0.000 1.218 283 E HN 0.454 nan 8.360 nan 0.000 0.448 284 A N 1.280 124.158 122.820 0.096 0.000 2.306 284 A HA 0.559 4.881 4.320 0.003 0.000 0.330 284 A C -2.196 175.408 177.584 0.033 0.000 1.146 284 A CA -1.366 50.711 52.037 0.068 0.000 0.827 284 A CB 0.689 19.749 19.000 0.101 0.000 1.178 284 A HN -0.001 nan 8.150 nan 0.000 0.490 285 P HA 0.224 nan 4.420 nan 0.000 0.337 285 P C 0.145 177.451 177.300 0.010 0.000 1.340 285 P CA -0.682 62.422 63.100 0.006 0.000 0.764 285 P CB 0.086 31.782 31.700 -0.006 0.000 1.718 286 K N 0.000 120.405 120.400 0.008 0.000 2.780 286 K HA 0.000 4.322 4.320 0.003 0.000 0.191 286 K CA 0.000 56.293 56.287 0.010 0.000 0.838 286 K CB 0.000 32.506 32.500 0.011 0.000 1.064 286 K HN 0.000 nan 8.250 nan 0.000 0.543