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 2akr_1_A DATA FIRST_RESID 7 DATA SEQUENCE NYTFRCLQMS SFANRSWSRT DSVVWLGDLQ THRWSNDSAT ISFTKPWSQG DATA SEQUENCE KLSNQQWEKL QHMFQVYRVS FTRDIQELVK MMSPKEDYPI EIQLSAGcEM DATA SEQUENCE YPGNASESFL HVAFQGKYVV RFWGTSWQTV PGAPSWLDLP IKVLNADQGT DATA SEQUENCE SATVQMLLND TcPLFVRGLL EAGKSDLEKQ EKPVAWLSSV PXXXXGHRQL DATA SEQUENCE VcHVSGFYPK PVWVMWMRGD QEQQGTHRGD FLPNADETWY LQATLDVEAG DATA SEQUENCE EEAGLAcRVK HSSLGGQDII LYW 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 7 N HA 0.000 nan 4.740 nan 0.000 0.220 7 N C 0.000 175.338 175.510 -0.287 0.000 1.280 7 N CA 0.000 52.946 53.050 -0.173 0.000 0.885 7 N CB 0.000 38.372 38.487 -0.192 0.000 1.341 8 Y N -0.051 120.213 120.300 -0.059 0.000 2.420 8 Y HA 0.561 5.130 4.550 0.032 0.000 0.334 8 Y C 0.681 176.611 175.900 0.049 0.000 1.094 8 Y CA -0.365 57.748 58.100 0.021 0.000 1.126 8 Y CB 1.755 40.256 38.460 0.069 0.000 1.217 8 Y HN -0.135 nan 8.280 nan 0.000 0.462 9 T N 3.917 118.629 114.554 0.264 0.000 2.795 9 T HA 0.284 4.653 4.350 0.033 0.000 0.282 9 T C -1.281 173.687 174.700 0.446 0.000 0.980 9 T CA -0.437 61.844 62.100 0.302 0.000 1.012 9 T CB 0.218 69.211 68.868 0.208 0.000 0.936 9 T HN 0.347 nan 8.240 nan 0.000 0.457 10 F N 4.005 124.131 119.950 0.294 0.000 2.404 10 F HA 0.555 5.103 4.527 0.035 0.000 0.354 10 F C 0.133 176.137 175.800 0.339 0.000 1.122 10 F CA -1.190 56.986 58.000 0.294 0.000 1.080 10 F CB 0.571 39.703 39.000 0.220 0.000 1.131 10 F HN 0.376 nan 8.300 nan 0.000 0.471 11 R N 5.559 126.018 120.500 -0.068 0.000 2.393 11 R HA 0.484 4.844 4.340 0.033 0.000 0.315 11 R C -1.490 174.702 176.300 -0.180 0.000 0.952 11 R CA -0.680 55.439 56.100 0.031 0.000 0.842 11 R CB 1.278 31.722 30.300 0.240 0.000 1.163 11 R HN 0.619 nan 8.270 nan 0.000 0.450 12 C N 5.244 124.426 119.300 -0.195 0.000 2.239 12 C HA 0.416 4.895 4.460 0.033 0.000 0.325 12 C C 0.069 175.077 174.990 0.030 0.000 1.231 12 C CA -0.744 58.187 59.018 -0.145 0.000 1.652 12 C CB -0.488 27.133 27.740 -0.198 0.000 2.284 12 C HN 0.628 nan 8.230 nan 0.000 0.499 13 L N 4.332 125.612 121.223 0.096 0.000 2.294 13 L HA 0.485 4.845 4.340 0.033 0.000 0.283 13 L C 0.048 176.981 176.870 0.105 0.000 1.015 13 L CA 0.043 54.971 54.840 0.147 0.000 0.831 13 L CB 0.785 42.982 42.059 0.230 0.000 1.217 13 L HN 0.687 nan 8.230 nan 0.000 0.420 14 Q N 4.471 124.324 119.800 0.088 0.000 2.282 14 Q HA 0.642 5.001 4.340 0.033 0.000 0.260 14 Q C -1.339 174.695 176.000 0.057 0.000 0.964 14 Q CA -0.704 55.124 55.803 0.042 0.000 0.880 14 Q CB 1.995 30.736 28.738 0.006 0.000 1.286 14 Q HN 0.621 nan 8.270 nan 0.000 0.445 15 M N 2.483 122.100 119.600 0.028 0.000 2.093 15 M HA 0.353 4.853 4.480 0.033 0.000 0.297 15 M C -1.248 175.064 176.300 0.019 0.000 0.938 15 M CA -0.382 54.952 55.300 0.056 0.000 0.920 15 M CB 2.322 34.960 32.600 0.063 0.000 1.517 15 M HN 0.410 nan 8.290 nan 0.000 0.427 16 S N 1.412 117.164 115.700 0.086 0.000 2.478 16 S HA 0.654 5.143 4.470 0.033 0.000 0.312 16 S C -0.615 174.021 174.600 0.059 0.000 1.094 16 S CA -0.750 57.473 58.200 0.039 0.000 1.081 16 S CB 1.729 65.091 63.200 0.270 0.000 1.007 16 S HN 0.599 nan 8.310 nan 0.000 0.475 17 S N 2.397 118.033 115.700 -0.106 0.000 2.473 17 S HA 0.645 5.135 4.470 0.033 0.000 0.307 17 S C -1.189 173.363 174.600 -0.080 0.000 1.094 17 S CA -0.573 57.663 58.200 0.059 0.000 1.070 17 S CB 0.421 63.743 63.200 0.204 0.000 1.019 17 S HN 0.562 nan 8.310 nan 0.000 0.480 18 F N 1.589 121.728 119.950 0.314 0.000 2.434 18 F HA 0.501 5.063 4.527 0.058 0.000 0.355 18 F C 0.904 176.889 175.800 0.308 0.000 1.115 18 F CA -0.799 57.407 58.000 0.344 0.000 1.010 18 F CB 1.204 40.454 39.000 0.417 0.000 1.234 18 F HN 0.744 nan 8.300 nan 0.000 0.439 19 A N 3.028 126.060 122.820 0.355 0.000 1.903 19 A HA 0.154 4.493 4.320 0.033 0.000 0.213 19 A C 0.570 178.089 177.584 -0.109 0.000 1.185 19 A CA 1.342 53.424 52.037 0.076 0.000 0.628 19 A CB -0.282 18.591 19.000 -0.212 0.000 0.830 19 A HN 0.792 nan 8.150 nan 0.000 0.446 20 N N -2.993 115.504 118.700 -0.338 0.000 3.449 20 N HA 0.222 4.982 4.740 0.033 0.000 0.312 20 N C 0.456 175.399 175.510 -0.945 0.000 1.582 20 N CA -0.252 52.292 53.050 -0.843 0.000 0.850 20 N CB 0.156 38.453 38.487 -0.317 0.000 1.822 20 N HN -0.024 nan 8.380 nan 0.000 0.577 21 R N -0.121 120.013 120.500 -0.610 0.000 2.152 21 R HA -0.010 4.350 4.340 0.033 0.000 0.232 21 R C 0.199 176.474 176.300 -0.042 0.000 1.117 21 R CA 2.068 58.067 56.100 -0.167 0.000 0.981 21 R CB -1.212 29.093 30.300 0.008 0.000 0.870 21 R HN 0.684 nan 8.270 nan 0.000 0.451 22 S N -2.442 113.239 115.700 -0.032 0.000 2.601 22 S HA 0.255 4.745 4.470 0.033 0.000 0.244 22 S C -0.550 174.126 174.600 0.127 0.000 1.001 22 S CA -0.960 57.263 58.200 0.039 0.000 0.984 22 S CB -0.329 62.892 63.200 0.036 0.000 0.842 22 S HN 0.459 nan 8.310 nan 0.000 0.474 23 W N 1.976 123.218 121.300 -0.096 0.000 3.423 23 W HA 0.565 5.232 4.660 0.011 0.000 0.330 23 W C -1.144 175.322 176.519 -0.089 0.000 1.102 23 W CA -0.226 57.066 57.345 -0.087 0.000 1.261 23 W CB 1.439 30.845 29.460 -0.090 0.000 1.283 23 W HN 0.230 nan 8.180 nan 0.000 0.447 24 S N 4.867 120.386 115.700 -0.303 0.000 2.579 24 S HA 0.893 5.383 4.470 0.033 0.000 0.272 24 S C -1.153 172.946 174.600 -0.836 0.000 1.141 24 S CA -1.206 56.728 58.200 -0.443 0.000 0.843 24 S CB 2.420 65.335 63.200 -0.474 0.000 1.122 24 S HN 0.700 nan 8.310 nan 0.000 0.468 25 R N 0.007 120.084 120.500 -0.706 0.000 2.740 25 R HA 0.793 5.153 4.340 0.033 0.000 0.273 25 R C -1.646 174.413 176.300 -0.402 0.000 0.998 25 R CA -0.770 54.991 56.100 -0.566 0.000 0.900 25 R CB 1.630 31.592 30.300 -0.563 0.000 1.223 25 R HN 0.537 nan 8.270 nan 0.000 0.466 26 T N 1.422 115.759 114.554 -0.360 0.000 2.881 26 T HA 0.389 4.759 4.350 0.033 0.000 0.291 26 T C -1.495 173.008 174.700 -0.327 0.000 0.990 26 T CA -0.668 61.248 62.100 -0.306 0.000 0.976 26 T CB 1.193 69.864 68.868 -0.327 0.000 0.970 26 T HN 0.509 nan 8.240 nan 0.000 0.438 27 D N 1.918 122.190 120.400 -0.214 0.000 2.787 27 D HA 0.555 5.214 4.640 0.033 0.000 0.246 27 D C -0.775 175.476 176.300 -0.080 0.000 1.150 27 D CA -0.467 53.436 54.000 -0.162 0.000 0.864 27 D CB 2.400 43.148 40.800 -0.086 0.000 1.481 27 D HN 0.359 nan 8.370 nan 0.000 0.509 28 S N 0.263 115.941 115.700 -0.036 0.000 2.599 28 S HA 0.758 5.248 4.470 0.033 0.000 0.294 28 S C -0.333 174.305 174.600 0.063 0.000 1.094 28 S CA -0.782 57.440 58.200 0.036 0.000 0.931 28 S CB 2.298 65.536 63.200 0.063 0.000 1.093 28 S HN 0.392 nan 8.310 nan 0.000 0.488 29 V N -0.938 119.012 119.914 0.060 0.000 3.007 29 V HA 0.943 5.083 4.120 0.033 0.000 0.311 29 V C -1.175 174.883 176.094 -0.059 0.000 1.120 29 V CA -0.753 61.538 62.300 -0.015 0.000 0.980 29 V CB 1.569 33.397 31.823 0.007 0.000 1.033 29 V HN 0.596 nan 8.190 nan 0.000 0.429 30 V N 2.207 121.995 119.914 -0.210 0.000 2.656 30 V HA 0.627 4.767 4.120 0.033 0.000 0.307 30 V C -1.309 174.610 176.094 -0.292 0.000 1.051 30 V CA -0.336 61.879 62.300 -0.141 0.000 0.893 30 V CB 1.990 33.828 31.823 0.025 0.000 0.999 30 V HN 1.010 nan 8.190 nan 0.000 0.426 31 W N 4.290 125.602 121.300 0.019 0.000 2.785 31 W HA 0.730 5.408 4.660 0.030 0.000 0.333 31 W C -0.818 175.843 176.519 0.237 0.000 1.062 31 W CA -0.637 56.782 57.345 0.124 0.000 1.233 31 W CB 1.882 31.412 29.460 0.116 0.000 1.413 31 W HN 0.372 nan 8.180 nan 0.000 0.489 32 L N 4.338 125.906 121.223 0.575 0.000 2.295 32 L HA 0.777 5.137 4.340 0.033 0.000 0.281 32 L C 0.650 177.842 176.870 0.538 0.000 1.018 32 L CA 0.746 55.930 54.840 0.574 0.000 0.841 32 L CB 0.239 42.601 42.059 0.505 0.000 1.218 32 L HN 0.786 nan 8.230 nan 0.000 0.424 33 G N 4.584 113.705 108.800 0.535 0.000 2.561 33 G HA2 -0.377 3.603 3.960 0.033 0.000 0.289 33 G HA3 -0.377 3.603 3.960 0.033 0.000 0.289 33 G C 0.236 175.399 174.900 0.439 0.000 1.169 33 G CA 0.522 45.921 45.100 0.500 0.000 0.980 33 G HN 0.943 nan 8.290 nan 0.000 0.550 34 D N 0.684 121.374 120.400 0.483 0.000 2.388 34 D HA 0.353 5.013 4.640 0.033 0.000 0.221 34 D C 0.820 177.517 176.300 0.661 0.000 1.133 34 D CA -0.043 54.256 54.000 0.499 0.000 0.831 34 D CB -0.118 41.043 40.800 0.602 0.000 0.962 34 D HN 0.541 nan 8.370 nan 0.000 0.502 35 L N 0.688 122.305 121.223 0.657 0.000 2.307 35 L HA 0.348 4.708 4.340 0.033 0.000 0.284 35 L C 0.228 177.318 176.870 0.368 0.000 1.023 35 L CA -0.904 54.224 54.840 0.479 0.000 0.810 35 L CB 2.149 44.441 42.059 0.387 0.000 1.231 35 L HN -0.020 nan 8.230 nan 0.000 0.423 36 Q N 1.132 120.878 119.800 -0.089 0.000 2.288 36 Q HA 0.116 4.476 4.340 0.033 0.000 0.258 36 Q C 0.612 176.341 176.000 -0.452 0.000 0.957 36 Q CA -0.070 55.313 55.803 -0.700 0.000 0.919 36 Q CB 1.206 29.283 28.738 -1.102 0.000 1.185 36 Q HN 0.813 nan 8.270 nan 0.000 0.408 37 T N -0.014 114.317 114.554 -0.371 0.000 3.000 37 T HA 0.172 4.542 4.350 0.033 0.000 0.248 37 T C -0.108 174.211 174.700 -0.636 0.000 1.034 37 T CA 0.225 62.034 62.100 -0.485 0.000 1.060 37 T CB 0.167 68.923 68.868 -0.186 0.000 0.983 37 T HN 0.661 nan 8.240 nan 0.000 0.482 38 H N 0.712 119.682 119.070 -0.166 0.000 3.016 38 H HA 0.750 5.326 4.556 0.033 0.000 0.362 38 H C -0.647 174.608 175.328 -0.121 0.000 1.233 38 H CA -1.163 54.852 56.048 -0.055 0.000 1.124 38 H CB 1.541 31.355 29.762 0.087 0.000 1.850 38 H HN 0.384 nan 8.280 nan 0.000 0.549 39 R N 0.612 121.150 120.500 0.065 0.000 2.771 39 R HA 0.576 4.936 4.340 0.033 0.000 0.274 39 R C -1.898 174.516 176.300 0.191 0.000 0.987 39 R CA -1.071 55.068 56.100 0.065 0.000 0.908 39 R CB 2.100 32.394 30.300 -0.009 0.000 1.213 39 R HN 0.562 nan 8.270 nan 0.000 0.468 40 W N 3.326 124.604 121.300 -0.038 0.000 2.664 40 W HA 0.354 5.039 4.660 0.042 0.000 0.314 40 W C -1.097 175.395 176.519 -0.046 0.000 1.010 40 W CA -0.894 56.427 57.345 -0.041 0.000 1.306 40 W CB 1.598 31.027 29.460 -0.052 0.000 1.254 40 W HN 0.809 nan 8.180 nan 0.000 0.404 41 S N 2.861 118.631 115.700 0.117 0.000 2.616 41 S HA 0.189 4.679 4.470 0.033 0.000 0.277 41 S C 0.925 175.393 174.600 -0.220 0.000 1.234 41 S CA -0.130 58.031 58.200 -0.065 0.000 1.028 41 S CB 1.717 64.910 63.200 -0.011 0.000 0.988 41 S HN 0.521 nan 8.310 nan 0.000 0.522 42 N N 1.581 120.115 118.700 -0.276 0.000 2.192 42 N HA -0.206 4.554 4.740 0.033 0.000 0.188 42 N C 0.786 176.164 175.510 -0.219 0.000 1.013 42 N CA 2.135 54.984 53.050 -0.335 0.000 0.863 42 N CB -0.389 37.910 38.487 -0.314 0.000 0.990 42 N HN 0.884 nan 8.380 nan 0.000 0.430 43 D N -1.975 118.347 120.400 -0.128 0.000 2.340 43 D HA 0.088 4.748 4.640 0.033 0.000 0.220 43 D C 0.013 176.310 176.300 -0.005 0.000 1.039 43 D CA -0.086 53.870 54.000 -0.072 0.000 0.866 43 D CB 0.185 40.948 40.800 -0.062 0.000 0.913 43 D HN 0.006 nan 8.370 nan 0.000 0.523 44 S N -0.559 115.171 115.700 0.050 0.000 2.489 44 S HA 0.578 5.068 4.470 0.033 0.000 0.291 44 S C 1.163 175.945 174.600 0.303 0.000 1.151 44 S CA -0.457 57.838 58.200 0.159 0.000 1.082 44 S CB 1.341 64.672 63.200 0.218 0.000 1.019 44 S HN 0.187 nan 8.310 nan 0.000 0.492 45 A N 3.382 126.336 122.820 0.222 0.000 2.066 45 A HA 0.195 4.535 4.320 0.033 0.000 0.218 45 A C 1.135 178.873 177.584 0.256 0.000 1.157 45 A CA 1.332 53.518 52.037 0.248 0.000 0.670 45 A CB -0.714 18.354 19.000 0.113 0.000 0.804 45 A HN 0.953 nan 8.150 nan 0.000 0.453 46 T N -2.818 111.803 114.554 0.112 0.000 2.907 46 T HA 0.677 5.047 4.350 0.033 0.000 0.292 46 T C -0.343 174.090 174.700 -0.445 0.000 1.043 46 T CA -0.741 61.227 62.100 -0.221 0.000 1.003 46 T CB 1.286 70.079 68.868 -0.125 0.000 1.084 46 T HN 0.099 nan 8.240 nan 0.000 0.483 47 I N 2.333 122.478 120.570 -0.709 0.000 2.529 47 I HA 0.263 4.452 4.170 0.033 0.000 0.284 47 I C 0.589 176.573 176.117 -0.221 0.000 1.082 47 I CA -0.148 60.864 61.300 -0.480 0.000 1.406 47 I CB 0.946 38.727 38.000 -0.367 0.000 1.405 47 I HN 0.655 nan 8.210 nan 0.000 0.548 48 S N 5.661 121.295 115.700 -0.109 0.000 2.541 48 S HA 0.537 5.026 4.470 0.033 0.000 0.283 48 S C -0.495 174.036 174.600 -0.116 0.000 1.196 48 S CA -0.605 57.494 58.200 -0.168 0.000 1.062 48 S CB 0.805 63.961 63.200 -0.074 0.000 1.009 48 S HN 0.184 nan 8.310 nan 0.000 0.502 49 F N 2.096 121.948 119.950 -0.163 0.000 2.410 49 F HA 0.307 4.853 4.527 0.033 0.000 0.348 49 F C 1.853 177.444 175.800 -0.349 0.000 1.106 49 F CA -1.269 56.517 58.000 -0.358 0.000 1.163 49 F CB 0.700 39.465 39.000 -0.391 0.000 1.129 49 F HN 0.687 nan 8.300 nan 0.000 0.516 50 T N -1.204 113.192 114.554 -0.263 0.000 3.054 50 T HA 0.274 4.644 4.350 0.033 0.000 0.255 50 T C 0.414 174.875 174.700 -0.398 0.000 1.035 50 T CA -0.169 61.759 62.100 -0.287 0.000 0.941 50 T CB 0.006 68.700 68.868 -0.291 0.000 1.026 50 T HN 0.179 nan 8.240 nan 0.000 0.533 51 K N 1.259 121.317 120.400 -0.571 0.000 2.443 51 K HA 0.442 4.782 4.320 0.033 0.000 0.251 51 K C -2.423 173.814 176.600 -0.605 0.000 0.972 51 K CA -2.440 53.392 56.287 -0.758 0.000 0.833 51 K CB 1.864 33.403 32.500 -1.601 0.000 1.317 51 K HN -0.294 nan 8.250 nan 0.000 0.441 52 P HA -0.095 nan 4.420 nan 0.000 0.221 52 P C 0.501 177.643 177.300 -0.262 0.000 1.145 52 P CA 1.226 64.184 63.100 -0.236 0.000 0.795 52 P CB 0.091 31.756 31.700 -0.058 0.000 0.775 53 W N -2.394 118.726 121.300 -0.299 0.000 3.102 53 W HA 0.436 5.116 4.660 0.033 0.000 0.401 53 W C 0.331 176.571 176.519 -0.464 0.000 1.070 53 W CA -0.277 56.864 57.345 -0.339 0.000 1.921 53 W CB -1.246 28.062 29.460 -0.253 0.000 1.118 53 W HN -0.173 nan 8.180 nan 0.000 0.647 54 S N 1.115 116.336 115.700 -0.800 0.000 2.474 54 S HA -0.232 4.258 4.470 0.033 0.000 0.235 54 S C 1.720 175.788 174.600 -0.886 0.000 0.997 54 S CA 1.256 58.905 58.200 -0.917 0.000 0.949 54 S CB -0.168 62.351 63.200 -1.136 0.000 0.766 54 S HN 0.393 nan 8.310 nan 0.000 0.517 55 Q N 0.734 119.788 119.800 -1.243 0.000 2.472 55 Q HA 0.174 4.534 4.340 0.033 0.000 0.208 55 Q C 1.288 177.220 176.000 -0.113 0.000 0.958 55 Q CA 0.456 55.779 55.803 -0.800 0.000 0.932 55 Q CB -0.227 28.049 28.738 -0.770 0.000 1.007 55 Q HN 0.513 nan 8.270 nan 0.000 0.508 56 G N 1.444 110.142 108.800 -0.169 0.000 2.574 56 G HA2 -0.387 3.593 3.960 0.033 0.000 0.286 56 G HA3 -0.387 3.593 3.960 0.033 0.000 0.286 56 G C 0.081 174.942 174.900 -0.065 0.000 1.212 56 G CA 0.356 45.367 45.100 -0.149 0.000 0.979 56 G HN 0.397 nan 8.290 nan 0.000 0.557 57 K N 0.195 120.579 120.400 -0.025 0.000 2.410 57 K HA 0.369 4.709 4.320 0.033 0.000 0.200 57 K C 0.773 177.421 176.600 0.079 0.000 1.023 57 K CA -0.276 56.017 56.287 0.009 0.000 1.149 57 K CB -0.008 32.481 32.500 -0.018 0.000 0.859 57 K HN 0.348 nan 8.250 nan 0.000 0.514 58 L N 2.041 123.362 121.223 0.164 0.000 2.426 58 L HA 0.056 4.415 4.340 0.033 0.000 0.271 58 L C 0.957 177.921 176.870 0.157 0.000 1.169 58 L CA -0.372 54.591 54.840 0.206 0.000 0.836 58 L CB 0.673 42.947 42.059 0.358 0.000 1.112 58 L HN 0.147 nan 8.230 nan 0.000 0.465 59 S N 1.585 117.367 115.700 0.138 0.000 2.580 59 S HA 0.037 4.527 4.470 0.033 0.000 0.266 59 S C 0.976 175.682 174.600 0.177 0.000 1.354 59 S CA -0.546 57.725 58.200 0.119 0.000 1.008 59 S CB 0.634 63.887 63.200 0.089 0.000 0.898 59 S HN 0.629 nan 8.310 nan 0.000 0.555 60 N N 1.164 119.954 118.700 0.150 0.000 2.094 60 N HA -0.122 4.638 4.740 0.033 0.000 0.191 60 N C 1.805 177.430 175.510 0.192 0.000 1.023 60 N CA 1.386 54.550 53.050 0.189 0.000 0.857 60 N CB -0.515 38.048 38.487 0.127 0.000 1.013 60 N HN 0.584 nan 8.380 nan 0.000 0.426 61 Q N 0.898 120.772 119.800 0.123 0.000 2.046 61 Q HA -0.049 4.311 4.340 0.033 0.000 0.200 61 Q C 1.988 178.035 176.000 0.078 0.000 0.975 61 Q CA 1.194 57.046 55.803 0.081 0.000 0.836 61 Q CB -0.295 28.472 28.738 0.047 0.000 0.896 61 Q HN 0.583 nan 8.270 nan 0.000 0.428 62 Q N -0.701 119.162 119.800 0.104 0.000 2.084 62 Q HA -0.164 4.196 4.340 0.033 0.000 0.202 62 Q C 1.838 177.907 176.000 0.115 0.000 0.978 62 Q CA 1.185 57.044 55.803 0.094 0.000 0.844 62 Q CB -0.347 28.462 28.738 0.118 0.000 0.898 62 Q HN 0.486 nan 8.270 nan 0.000 0.426 63 W N 2.074 123.402 121.300 0.046 0.000 2.381 63 W HA -0.164 4.515 4.660 0.033 0.000 0.301 63 W C 1.304 177.837 176.519 0.023 0.000 1.205 63 W CA 1.283 58.661 57.345 0.054 0.000 1.285 63 W CB 0.124 29.675 29.460 0.153 0.000 1.133 63 W HN 0.148 nan 8.180 nan 0.000 0.521 64 E N 0.966 121.163 120.200 -0.005 0.000 2.070 64 E HA -0.247 4.123 4.350 0.033 0.000 0.197 64 E C 1.858 178.353 176.600 -0.174 0.000 1.004 64 E CA 1.751 58.081 56.400 -0.116 0.000 0.805 64 E CB -0.646 29.053 29.700 -0.001 0.000 0.744 64 E HN 0.403 nan 8.360 nan 0.000 0.451 65 K N 0.450 120.777 120.400 -0.122 0.000 2.097 65 K HA -0.124 4.216 4.320 0.033 0.000 0.206 65 K C 2.221 178.726 176.600 -0.159 0.000 1.049 65 K CA 0.711 56.933 56.287 -0.108 0.000 0.933 65 K CB -0.185 32.266 32.500 -0.082 0.000 0.717 65 K HN -0.015 nan 8.250 nan 0.000 0.442 66 L N 1.642 122.701 121.223 -0.273 0.000 2.005 66 L HA -0.194 4.166 4.340 0.033 0.000 0.207 66 L C 2.532 179.163 176.870 -0.399 0.000 1.072 66 L CA 1.706 56.335 54.840 -0.352 0.000 0.744 66 L CB -0.632 41.185 42.059 -0.404 0.000 0.895 66 L HN 0.204 nan 8.230 nan 0.000 0.433 67 Q N -1.260 118.126 119.800 -0.689 0.000 2.096 67 Q HA -0.347 4.013 4.340 0.033 0.000 0.208 67 Q C 2.388 178.228 176.000 -0.267 0.000 0.993 67 Q CA 2.215 57.672 55.803 -0.576 0.000 0.862 67 Q CB -0.575 27.720 28.738 -0.738 0.000 0.915 67 Q HN 0.739 nan 8.270 nan 0.000 0.416 68 H N 0.349 119.261 119.070 -0.263 0.000 2.353 68 H HA -0.214 4.363 4.556 0.035 0.000 0.298 68 H C 2.097 177.356 175.328 -0.116 0.000 1.103 68 H CA 2.017 57.976 56.048 -0.149 0.000 1.293 68 H CB -0.286 29.402 29.762 -0.124 0.000 1.372 68 H HN 0.513 nan 8.280 nan 0.000 0.501 69 M N -0.174 119.307 119.600 -0.198 0.000 2.108 69 M HA -0.194 4.306 4.480 0.033 0.000 0.261 69 M C 1.723 177.835 176.300 -0.313 0.000 1.066 69 M CA 1.878 56.999 55.300 -0.299 0.000 1.107 69 M CB -0.342 32.026 32.600 -0.387 0.000 1.356 69 M HN 0.111 nan 8.290 nan 0.000 0.406 70 F N 0.843 120.725 119.950 -0.113 0.000 2.234 70 F HA -0.139 4.406 4.527 0.030 0.000 0.299 70 F C 2.484 178.442 175.800 0.264 0.000 1.087 70 F CA 1.493 59.540 58.000 0.079 0.000 1.340 70 F CB -0.755 38.209 39.000 -0.059 0.000 1.031 70 F HN 0.291 nan 8.300 nan 0.000 0.500 71 Q N -0.341 119.578 119.800 0.198 0.000 2.084 71 Q HA -0.146 4.214 4.340 0.033 0.000 0.202 71 Q C 2.416 178.483 176.000 0.111 0.000 0.978 71 Q CA 1.634 57.584 55.803 0.245 0.000 0.844 71 Q CB -0.530 28.232 28.738 0.040 0.000 0.898 71 Q HN 0.259 nan 8.270 nan 0.000 0.426 72 V N 0.337 120.204 119.914 -0.077 0.000 2.295 72 V HA -0.285 3.855 4.120 0.033 0.000 0.246 72 V C 1.987 178.123 176.094 0.069 0.000 1.049 72 V CA 1.966 64.225 62.300 -0.068 0.000 1.024 72 V CB -0.693 31.019 31.823 -0.185 0.000 0.648 72 V HN 0.402 nan 8.190 nan 0.000 0.447 73 Y N 1.470 121.786 120.300 0.026 0.000 2.114 73 Y HA -0.316 4.255 4.550 0.034 0.000 0.282 73 Y C 2.741 178.753 175.900 0.186 0.000 1.165 73 Y CA 2.391 60.557 58.100 0.110 0.000 1.148 73 Y CB -0.462 38.067 38.460 0.115 0.000 0.972 73 Y HN 0.095 nan 8.280 nan 0.000 0.504 74 R N -0.241 120.222 120.500 -0.062 0.000 2.083 74 R HA -0.157 4.203 4.340 0.033 0.000 0.237 74 R C 2.119 178.339 176.300 -0.134 0.000 1.137 74 R CA 2.162 58.117 56.100 -0.242 0.000 0.951 74 R CB -0.617 29.568 30.300 -0.192 0.000 0.851 74 R HN 0.360 nan 8.270 nan 0.000 0.434 75 V N 0.309 120.197 119.914 -0.044 0.000 2.287 75 V HA -0.259 3.881 4.120 0.033 0.000 0.248 75 V C 2.294 178.385 176.094 -0.005 0.000 1.053 75 V CA 2.233 64.523 62.300 -0.017 0.000 1.027 75 V CB -0.441 31.383 31.823 0.001 0.000 0.646 75 V HN 0.387 nan 8.190 nan 0.000 0.447 76 S N -0.431 115.268 115.700 -0.002 0.000 2.368 76 S HA -0.154 4.336 4.470 0.033 0.000 0.224 76 S C 1.767 176.371 174.600 0.007 0.000 1.029 76 S CA 1.690 59.901 58.200 0.019 0.000 0.988 76 S CB -0.483 62.756 63.200 0.066 0.000 0.838 76 S HN 0.596 nan 8.310 nan 0.000 0.462 77 F N 2.769 122.595 119.950 -0.206 0.000 2.091 77 F HA -0.221 4.330 4.527 0.040 0.000 0.299 77 F C 2.394 178.170 175.800 -0.041 0.000 1.103 77 F CA 1.857 59.739 58.000 -0.196 0.000 1.228 77 F CB -1.036 37.636 39.000 -0.547 0.000 0.984 77 F HN 0.102 nan 8.300 nan 0.000 0.477 78 T N 1.143 115.761 114.554 0.107 0.000 2.652 78 T HA -0.258 4.112 4.350 0.033 0.000 0.267 78 T C 2.108 176.832 174.700 0.040 0.000 1.039 78 T CA 1.761 63.967 62.100 0.177 0.000 1.153 78 T CB -0.459 68.502 68.868 0.155 0.000 0.863 78 T HN 0.298 nan 8.240 nan 0.000 0.428 79 R N 0.975 121.474 120.500 -0.003 0.000 2.080 79 R HA -0.173 4.187 4.340 0.033 0.000 0.236 79 R C 1.882 178.123 176.300 -0.099 0.000 1.137 79 R CA 2.190 58.273 56.100 -0.029 0.000 0.943 79 R CB -0.453 29.838 30.300 -0.015 0.000 0.846 79 R HN 0.288 nan 8.270 nan 0.000 0.431 80 D N 0.595 120.909 120.400 -0.143 0.000 2.117 80 D HA -0.149 4.511 4.640 0.033 0.000 0.197 80 D C 1.982 178.109 176.300 -0.288 0.000 0.987 80 D CA 1.010 54.900 54.000 -0.182 0.000 0.829 80 D CB -0.167 40.537 40.800 -0.160 0.000 0.961 80 D HN 0.221 nan 8.370 nan 0.000 0.460 81 I N 1.066 121.351 120.570 -0.474 0.000 2.163 81 I HA -0.242 3.948 4.170 0.033 0.000 0.243 81 I C 2.318 178.160 176.117 -0.458 0.000 1.085 81 I CA 1.281 62.227 61.300 -0.590 0.000 1.347 81 I CB -1.156 36.253 38.000 -0.985 0.000 1.044 81 I HN 0.137 nan 8.210 nan 0.000 0.408 82 Q N 0.202 119.782 119.800 -0.367 0.000 2.124 82 Q HA -0.222 4.138 4.340 0.033 0.000 0.202 82 Q C 2.149 178.078 176.000 -0.119 0.000 0.977 82 Q CA 1.521 57.218 55.803 -0.176 0.000 0.850 82 Q CB -0.099 28.642 28.738 0.005 0.000 0.901 82 Q HN 0.569 nan 8.270 nan 0.000 0.429 83 E N 0.440 120.570 120.200 -0.116 0.000 2.072 83 E HA -0.154 4.216 4.350 0.033 0.000 0.191 83 E C 2.052 178.592 176.600 -0.100 0.000 0.985 83 E CA 0.776 57.125 56.400 -0.084 0.000 0.801 83 E CB -0.035 29.623 29.700 -0.071 0.000 0.750 83 E HN 0.301 nan 8.360 nan 0.000 0.452 84 L N 0.481 121.622 121.223 -0.137 0.000 2.046 84 L HA -0.196 4.163 4.340 0.033 0.000 0.208 84 L C 2.488 179.297 176.870 -0.101 0.000 1.077 84 L CA 0.781 55.548 54.840 -0.121 0.000 0.747 84 L CB -0.468 41.492 42.059 -0.166 0.000 0.896 84 L HN 0.062 nan 8.230 nan 0.000 0.432 85 V N 0.073 119.892 119.914 -0.157 0.000 2.295 85 V HA -0.322 3.818 4.120 0.033 0.000 0.246 85 V C 2.606 178.596 176.094 -0.172 0.000 1.049 85 V CA 1.949 64.140 62.300 -0.182 0.000 1.024 85 V CB -0.557 31.070 31.823 -0.326 0.000 0.648 85 V HN 0.455 nan 8.190 nan 0.000 0.447 86 K N -0.486 119.832 120.400 -0.137 0.000 2.074 86 K HA -0.200 4.140 4.320 0.033 0.000 0.209 86 K C 2.063 178.616 176.600 -0.078 0.000 1.048 86 K CA 1.809 58.044 56.287 -0.087 0.000 0.926 86 K CB -0.171 32.303 32.500 -0.043 0.000 0.713 86 K HN 0.328 nan 8.250 nan 0.000 0.444 87 M N 0.329 119.887 119.600 -0.070 0.000 2.659 87 M HA -0.013 4.487 4.480 0.033 0.000 0.243 87 M C 0.227 176.491 176.300 -0.060 0.000 1.111 87 M CA 0.444 55.711 55.300 -0.054 0.000 1.070 87 M CB 0.238 32.815 32.600 -0.038 0.000 1.525 87 M HN 0.175 nan 8.290 nan 0.000 0.517 88 M N -1.910 117.632 119.600 -0.097 0.000 2.758 88 M HA 0.315 4.815 4.480 0.033 0.000 0.281 88 M C 0.029 176.123 176.300 -0.343 0.000 1.082 88 M CA -0.573 54.639 55.300 -0.147 0.000 0.866 88 M CB 1.120 33.714 32.600 -0.010 0.000 1.662 88 M HN -0.258 nan 8.290 nan 0.000 0.515 89 S N 1.082 116.365 115.700 -0.694 0.000 2.501 89 S HA 0.663 5.152 4.470 0.033 0.000 0.301 89 S C -2.508 171.449 174.600 -1.072 0.000 1.096 89 S CA -1.433 56.283 58.200 -0.806 0.000 1.063 89 S CB 1.116 63.854 63.200 -0.770 0.000 1.042 89 S HN 0.247 nan 8.310 nan 0.000 0.494 90 P HA 0.242 nan 4.420 nan 0.000 0.252 90 P C -0.941 176.205 177.300 -0.256 0.000 1.727 90 P CA -0.295 62.597 63.100 -0.347 0.000 1.134 90 P CB -0.250 31.316 31.700 -0.223 0.000 1.876 91 K N 2.622 122.865 120.400 -0.261 0.000 5.163 91 K HA -0.239 4.101 4.320 0.033 0.000 0.320 91 K C 0.181 176.688 176.600 -0.155 0.000 0.822 91 K CA 0.868 57.046 56.287 -0.182 0.000 0.981 91 K CB -1.359 31.066 32.500 -0.125 0.000 1.877 91 K HN 0.699 nan 8.250 nan 0.000 0.400 92 E N 1.042 121.124 120.200 -0.196 0.000 3.117 92 E HA -0.208 4.162 4.350 0.033 0.000 0.156 92 E C -0.758 175.696 176.600 -0.243 0.000 1.699 92 E CA 0.919 57.181 56.400 -0.231 0.000 0.728 92 E CB -0.552 29.083 29.700 -0.108 0.000 1.091 92 E HN 0.507 nan 8.360 nan 0.000 0.369 93 D N 3.705 123.926 120.400 -0.299 0.000 3.163 93 D HA 0.079 4.739 4.640 0.033 0.000 0.284 93 D C -0.039 176.193 176.300 -0.113 0.000 1.368 93 D CA -0.382 53.520 54.000 -0.162 0.000 0.895 93 D CB -0.293 40.437 40.800 -0.117 0.000 1.061 93 D HN 0.246 nan 8.370 nan 0.000 0.496 94 Y N 1.956 122.276 120.300 0.033 0.000 2.683 94 Y HA 0.102 4.776 4.550 0.207 0.000 0.340 94 Y C -1.079 174.837 175.900 0.027 0.000 1.245 94 Y CA -1.218 56.914 58.100 0.054 0.000 1.485 94 Y CB 0.019 38.520 38.460 0.068 0.000 1.328 94 Y HN 0.139 nan 8.280 nan 0.000 0.603 95 P HA 0.375 nan 4.420 nan 0.000 0.276 95 P C -1.069 176.345 177.300 0.190 0.000 1.244 95 P CA -0.281 62.974 63.100 0.258 0.000 0.801 95 P CB 1.324 33.106 31.700 0.137 0.000 1.006 96 I N 1.252 122.001 120.570 0.298 0.000 2.465 96 I HA 0.253 4.443 4.170 0.033 0.000 0.291 96 I C 0.113 176.402 176.117 0.286 0.000 1.014 96 I CA -0.493 60.935 61.300 0.213 0.000 1.093 96 I CB 1.938 40.097 38.000 0.266 0.000 1.267 96 I HN 0.134 nan 8.210 nan 0.000 0.431 97 E N 7.226 127.495 120.200 0.114 0.000 2.176 97 E HA 0.597 4.966 4.350 0.033 0.000 0.267 97 E C -0.916 175.817 176.600 0.221 0.000 0.893 97 E CA -0.457 56.047 56.400 0.173 0.000 0.761 97 E CB 2.759 32.507 29.700 0.080 0.000 1.133 97 E HN 0.421 nan 8.360 nan 0.000 0.409 98 I N 2.068 122.846 120.570 0.347 0.000 2.545 98 I HA 0.244 4.433 4.170 0.033 0.000 0.292 98 I C -0.281 176.020 176.117 0.306 0.000 1.040 98 I CA -0.618 60.920 61.300 0.397 0.000 1.068 98 I CB 1.928 40.279 38.000 0.584 0.000 1.251 98 I HN 0.187 nan 8.210 nan 0.000 0.424 99 Q N 5.548 125.515 119.800 0.277 0.000 2.353 99 Q HA 0.698 5.058 4.340 0.033 0.000 0.268 99 Q C -1.430 174.722 176.000 0.255 0.000 1.045 99 Q CA -0.704 55.234 55.803 0.225 0.000 0.811 99 Q CB 3.530 32.382 28.738 0.190 0.000 1.305 99 Q HN 0.482 nan 8.270 nan 0.000 0.447 100 L N 1.067 122.419 121.223 0.215 0.000 2.385 100 L HA 0.649 5.009 4.340 0.033 0.000 0.273 100 L C -1.278 175.724 176.870 0.219 0.000 0.990 100 L CA -0.321 54.666 54.840 0.245 0.000 0.821 100 L CB 2.064 44.252 42.059 0.215 0.000 1.279 100 L HN 0.574 nan 8.230 nan 0.000 0.412 101 S N 3.990 119.852 115.700 0.270 0.000 2.640 101 S HA 0.881 5.371 4.470 0.033 0.000 0.320 101 S C -0.775 174.019 174.600 0.325 0.000 1.097 101 S CA -0.144 58.222 58.200 0.276 0.000 1.092 101 S CB 1.058 64.416 63.200 0.263 0.000 0.988 101 S HN 0.830 nan 8.310 nan 0.000 0.470 102 A N 3.359 126.288 122.820 0.181 0.000 2.435 102 A HA 1.044 5.384 4.320 0.033 0.000 0.304 102 A C 0.374 177.736 177.584 -0.369 0.000 1.064 102 A CA -0.179 51.806 52.037 -0.086 0.000 0.727 102 A CB 1.387 20.361 19.000 -0.043 0.000 1.284 102 A HN 1.620 nan 8.150 nan 0.000 0.415 103 G N -1.076 107.150 108.800 -0.958 0.000 2.398 103 G HA2 0.546 4.526 3.960 0.033 0.000 0.251 103 G HA3 0.546 4.526 3.960 0.033 0.000 0.251 103 G C -0.674 173.747 174.900 -0.799 0.000 1.277 103 G CA 0.370 45.117 45.100 -0.589 0.000 0.927 103 G HN 2.388 nan 8.290 nan 0.000 0.477 104 c N -1.355 117.171 118.600 -0.125 0.000 2.985 104 c HA 0.861 5.451 4.570 0.033 0.000 0.314 104 c C -0.798 173.483 174.090 0.320 0.000 1.215 104 c CA -1.136 55.254 56.329 0.102 0.000 1.414 104 c CB 1.326 43.895 42.510 0.098 0.000 1.842 104 c HN 0.886 nan 8.230 nan 0.000 0.477 105 E N 2.572 122.951 120.200 0.299 0.000 2.134 105 E HA 0.471 4.840 4.350 0.033 0.000 0.278 105 E C -0.552 175.993 176.600 -0.092 0.000 0.959 105 E CA -0.477 55.984 56.400 0.103 0.000 0.783 105 E CB 1.324 31.070 29.700 0.077 0.000 1.095 105 E HN 0.565 nan 8.360 nan 0.000 0.399 106 M N 2.563 122.071 119.600 -0.153 0.000 2.233 106 M HA 0.295 4.795 4.480 0.033 0.000 0.355 106 M C -0.841 175.268 176.300 -0.319 0.000 1.191 106 M CA -0.505 54.735 55.300 -0.101 0.000 1.101 106 M CB -0.071 32.540 32.600 0.018 0.000 1.592 106 M HN 0.469 nan 8.290 nan 0.000 0.461 107 Y N 2.836 123.182 120.300 0.076 0.000 2.594 107 Y HA 0.340 4.909 4.550 0.032 0.000 0.338 107 Y C -1.963 173.962 175.900 0.043 0.000 1.019 107 Y CA -2.221 55.911 58.100 0.054 0.000 1.306 107 Y CB 0.670 39.159 38.460 0.048 0.000 1.094 107 Y HN 0.482 nan 8.280 nan 0.000 0.534 108 P HA -0.003 nan 4.420 nan 0.000 0.261 108 P C 1.046 178.402 177.300 0.093 0.000 1.173 108 P CA 1.903 65.058 63.100 0.093 0.000 0.760 108 P CB 0.979 32.719 31.700 0.067 0.000 0.783 109 G N 2.621 111.462 108.800 0.068 0.000 2.383 109 G HA2 -0.240 3.739 3.960 0.033 0.000 0.229 109 G HA3 -0.240 3.739 3.960 0.033 0.000 0.229 109 G C 0.229 175.161 174.900 0.054 0.000 1.089 109 G CA 0.392 45.523 45.100 0.052 0.000 0.640 109 G HN 0.693 nan 8.290 nan 0.000 0.510 110 N N 0.662 119.411 118.700 0.083 0.000 3.061 110 N HA 0.758 5.517 4.740 0.033 0.000 0.346 110 N C 0.045 175.613 175.510 0.098 0.000 1.392 110 N CA -0.042 53.048 53.050 0.068 0.000 0.762 110 N CB 0.172 38.674 38.487 0.024 0.000 1.367 110 N HN 1.050 nan 8.380 nan 0.000 0.607 111 A N -0.056 122.810 122.820 0.076 0.000 2.363 111 A HA 0.501 4.841 4.320 0.033 0.000 0.270 111 A C 0.342 178.044 177.584 0.196 0.000 1.121 111 A CA -0.581 51.513 52.037 0.094 0.000 0.800 111 A CB -0.589 18.440 19.000 0.048 0.000 1.052 111 A HN 0.707 nan 8.150 nan 0.000 0.493 112 S N 2.055 117.875 115.700 0.199 0.000 2.576 112 S HA 0.291 4.781 4.470 0.033 0.000 0.272 112 S C -0.224 174.533 174.600 0.262 0.000 1.352 112 S CA -0.272 58.088 58.200 0.267 0.000 1.021 112 S CB 0.529 63.823 63.200 0.157 0.000 0.887 112 S HN 0.683 nan 8.310 nan 0.000 0.542 113 E N 0.572 120.987 120.200 0.358 0.000 2.187 113 E HA 0.505 4.875 4.350 0.033 0.000 0.268 113 E C -0.813 175.959 176.600 0.286 0.000 0.896 113 E CA -0.463 56.120 56.400 0.305 0.000 0.766 113 E CB 1.942 31.879 29.700 0.396 0.000 1.142 113 E HN 0.583 nan 8.360 nan 0.000 0.408 114 S N 1.946 117.762 115.700 0.193 0.000 2.718 114 S HA 0.757 5.247 4.470 0.033 0.000 0.300 114 S C -0.973 173.734 174.600 0.178 0.000 1.117 114 S CA -0.698 57.547 58.200 0.075 0.000 1.002 114 S CB 0.546 63.739 63.200 -0.012 0.000 1.092 114 S HN 0.451 nan 8.310 nan 0.000 0.542 115 F N -0.353 119.637 119.950 0.067 0.000 2.678 115 F HA 0.757 5.302 4.527 0.030 0.000 0.308 115 F C -1.618 174.165 175.800 -0.028 0.000 1.118 115 F CA -1.184 56.808 58.000 -0.013 0.000 0.959 115 F CB 1.113 39.979 39.000 -0.224 0.000 1.305 115 F HN 0.435 nan 8.300 nan 0.000 0.443 116 L N 3.662 124.997 121.223 0.185 0.000 2.555 116 L HA 0.517 4.877 4.340 0.033 0.000 0.264 116 L C -1.790 175.398 176.870 0.529 0.000 0.972 116 L CA -0.305 54.687 54.840 0.253 0.000 0.876 116 L CB 1.036 43.213 42.059 0.197 0.000 1.216 116 L HN 0.804 nan 8.230 nan 0.000 0.415 117 H N 2.989 122.336 119.070 0.463 0.000 2.569 117 H HA 0.724 5.299 4.556 0.032 0.000 0.357 117 H C -0.897 174.701 175.328 0.450 0.000 1.153 117 H CA -0.727 55.606 56.048 0.475 0.000 1.193 117 H CB 2.560 32.452 29.762 0.217 0.000 1.602 117 H HN 0.231 nan 8.280 nan 0.000 0.523 118 V N 1.256 121.557 119.914 0.646 0.000 2.638 118 V HA 0.657 4.797 4.120 0.033 0.000 0.306 118 V C -0.109 176.254 176.094 0.450 0.000 1.052 118 V CA -0.937 61.648 62.300 0.475 0.000 0.885 118 V CB 1.728 33.795 31.823 0.406 0.000 0.999 118 V HN 0.968 nan 8.190 nan 0.000 0.424 119 A N 4.272 127.321 122.820 0.380 0.000 2.324 119 A HA 0.924 5.264 4.320 0.033 0.000 0.330 119 A C -1.296 176.502 177.584 0.356 0.000 1.165 119 A CA -0.425 51.814 52.037 0.337 0.000 0.813 119 A CB 1.146 20.308 19.000 0.270 0.000 1.197 119 A HN 0.927 nan 8.150 nan 0.000 0.484 120 F N 1.736 121.768 119.950 0.137 0.000 2.536 120 F HA 0.433 4.883 4.527 -0.129 0.000 0.322 120 F C 0.258 176.130 175.800 0.119 0.000 1.144 120 F CA -0.354 57.719 58.000 0.123 0.000 0.924 120 F CB 1.596 40.635 39.000 0.066 0.000 1.181 120 F HN 0.702 nan 8.300 nan 0.000 0.438 121 Q N 4.286 123.868 119.800 -0.363 0.000 2.475 121 Q HA -0.206 4.154 4.340 0.033 0.000 0.280 121 Q C 1.074 177.034 176.000 -0.066 0.000 1.234 121 Q CA 1.367 56.993 55.803 -0.294 0.000 0.873 121 Q CB -2.026 26.448 28.738 -0.440 0.000 1.256 121 Q HN 1.692 nan 8.270 nan 0.000 0.475 122 G N -0.655 108.157 108.800 0.021 0.000 2.179 122 G HA2 -0.367 3.613 3.960 0.033 0.000 0.260 122 G HA3 -0.367 3.613 3.960 0.033 0.000 0.260 122 G C 0.057 175.016 174.900 0.098 0.000 0.977 122 G CA 0.791 45.930 45.100 0.065 0.000 0.641 122 G HN 0.474 nan 8.290 nan 0.000 0.533 123 K N -0.265 120.209 120.400 0.124 0.000 2.270 123 K HA 0.627 4.967 4.320 0.033 0.000 0.255 123 K C -0.098 176.632 176.600 0.217 0.000 0.936 123 K CA -1.275 55.102 56.287 0.149 0.000 0.809 123 K CB 0.818 33.388 32.500 0.117 0.000 1.131 123 K HN 0.212 nan 8.250 nan 0.000 0.427 124 Y N 4.887 125.230 120.300 0.070 0.000 2.544 124 Y HA 0.162 4.731 4.550 0.031 0.000 0.330 124 Y C 0.419 176.346 175.900 0.044 0.000 1.136 124 Y CA 0.332 58.468 58.100 0.060 0.000 1.417 124 Y CB 0.585 39.049 38.460 0.008 0.000 1.229 124 Y HN 0.403 nan 8.280 nan 0.000 0.532 125 V N 3.483 123.291 119.914 -0.177 0.000 3.431 125 V HA 0.406 4.546 4.120 0.033 0.000 0.255 125 V C -0.236 175.654 176.094 -0.340 0.000 1.403 125 V CA 0.187 62.328 62.300 -0.265 0.000 1.101 125 V CB 0.144 31.909 31.823 -0.097 0.000 0.891 125 V HN 0.400 nan 8.190 nan 0.000 0.446 126 V N 2.500 122.288 119.914 -0.210 0.000 2.971 126 V HA 0.721 4.860 4.120 0.033 0.000 0.309 126 V C -0.818 175.434 176.094 0.264 0.000 1.130 126 V CA -0.588 61.716 62.300 0.007 0.000 0.964 126 V CB 2.393 34.269 31.823 0.089 0.000 1.029 126 V HN 0.811 nan 8.190 nan 0.000 0.427 127 R N 2.748 123.458 120.500 0.350 0.000 2.808 127 R HA 0.558 4.917 4.340 0.033 0.000 0.272 127 R C -1.891 174.726 176.300 0.528 0.000 0.995 127 R CA -0.629 55.812 56.100 0.569 0.000 0.917 127 R CB 2.086 32.712 30.300 0.544 0.000 1.217 127 R HN 0.524 nan 8.270 nan 0.000 0.471 128 F N 2.607 122.718 119.950 0.268 0.000 2.420 128 F HA 0.388 4.933 4.527 0.029 0.000 0.352 128 F C -0.748 175.168 175.800 0.193 0.000 1.108 128 F CA -0.085 57.847 58.000 -0.114 0.000 1.162 128 F CB 0.871 39.527 39.000 -0.573 0.000 1.118 128 F HN 0.496 nan 8.300 nan 0.000 0.510 129 W N 8.538 129.525 121.300 -0.521 0.000 2.687 129 W HA 0.420 5.099 4.660 0.033 0.000 0.328 129 W C 0.202 176.521 176.519 -0.332 0.000 1.012 129 W CA -0.091 57.123 57.345 -0.219 0.000 1.262 129 W CB 1.431 30.835 29.460 -0.094 0.000 1.331 129 W HN 0.920 nan 8.180 nan 0.000 0.433 130 G N 2.943 111.478 108.800 -0.442 0.000 4.766 130 G HA2 -0.404 3.576 3.960 0.033 0.000 0.314 130 G HA3 -0.404 3.576 3.960 0.033 0.000 0.314 130 G C 0.627 175.409 174.900 -0.197 0.000 1.427 130 G CA 1.723 46.596 45.100 -0.379 0.000 1.024 130 G HN 1.053 nan 8.290 nan 0.000 0.754 131 T N -2.199 112.158 114.554 -0.328 0.000 3.144 131 T HA 0.641 5.011 4.350 0.033 0.000 0.290 131 T C 0.370 174.825 174.700 -0.408 0.000 0.966 131 T CA 1.352 63.340 62.100 -0.188 0.000 0.907 131 T CB 0.166 68.995 68.868 -0.065 0.000 1.152 131 T HN 2.143 nan 8.240 nan 0.000 0.532 132 S N -0.689 114.452 115.700 -0.931 0.000 2.656 132 S HA 0.715 5.205 4.470 0.033 0.000 0.273 132 S C -1.644 172.402 174.600 -0.923 0.000 1.168 132 S CA -1.303 56.471 58.200 -0.711 0.000 0.817 132 S CB 0.431 63.510 63.200 -0.202 0.000 1.146 132 S HN 0.372 nan 8.310 nan 0.000 0.475 133 W N 1.721 122.897 121.300 -0.205 0.000 2.251 133 W HA 0.555 5.246 4.660 0.052 0.000 0.329 133 W C 0.409 176.899 176.519 -0.048 0.000 1.234 133 W CA -0.087 57.236 57.345 -0.036 0.000 1.228 133 W CB 0.633 30.151 29.460 0.097 0.000 1.135 133 W HN 0.834 nan 8.180 nan 0.000 0.576 134 Q N 0.293 120.228 119.800 0.225 0.000 2.345 134 Q HA 0.545 4.905 4.340 0.033 0.000 0.275 134 Q C -0.548 175.467 176.000 0.025 0.000 1.063 134 Q CA -1.137 54.717 55.803 0.086 0.000 0.819 134 Q CB 1.579 30.328 28.738 0.018 0.000 1.356 134 Q HN 0.427 nan 8.270 nan 0.000 0.418 135 T N -0.910 113.610 114.554 -0.057 0.000 2.913 135 T HA 0.502 4.871 4.350 0.033 0.000 0.297 135 T C 0.222 174.813 174.700 -0.181 0.000 1.029 135 T CA -0.572 61.442 62.100 -0.143 0.000 1.104 135 T CB 1.001 69.763 68.868 -0.177 0.000 0.964 135 T HN 0.399 nan 8.240 nan 0.000 0.532 136 V N 3.636 123.390 119.914 -0.268 0.000 2.713 136 V HA 0.394 4.533 4.120 0.033 0.000 0.307 136 V C -2.041 173.921 176.094 -0.220 0.000 1.052 136 V CA -2.247 59.871 62.300 -0.303 0.000 0.967 136 V CB 1.059 32.543 31.823 -0.565 0.000 1.019 136 V HN 0.842 nan 8.190 nan 0.000 0.459 137 P HA 0.135 nan 4.420 nan 0.000 0.261 137 P C 0.884 178.123 177.300 -0.100 0.000 1.173 137 P CA 1.675 64.707 63.100 -0.113 0.000 0.760 137 P CB 0.229 31.876 31.700 -0.088 0.000 0.783 138 G N 1.640 110.394 108.800 -0.076 0.000 2.205 138 G HA2 -0.215 3.765 3.960 0.033 0.000 0.261 138 G HA3 -0.215 3.765 3.960 0.033 0.000 0.261 138 G C 0.526 175.391 174.900 -0.059 0.000 0.980 138 G CA 0.047 45.115 45.100 -0.053 0.000 0.632 138 G HN 0.874 nan 8.290 nan 0.000 0.533 139 A N 0.806 123.564 122.820 -0.104 0.000 2.466 139 A HA 0.577 4.916 4.320 0.033 0.000 0.238 139 A C -1.183 176.340 177.584 -0.101 0.000 1.074 139 A CA -0.106 51.860 52.037 -0.120 0.000 0.774 139 A CB -0.136 18.745 19.000 -0.198 0.000 1.015 139 A HN 0.249 nan 8.150 nan 0.000 0.498 140 P HA 0.041 nan 4.420 nan 0.000 0.264 140 P C 0.915 178.116 177.300 -0.165 0.000 1.193 140 P CA 0.634 63.714 63.100 -0.033 0.000 0.763 140 P CB 0.709 32.452 31.700 0.072 0.000 0.810 141 S N 3.514 119.202 115.700 -0.020 0.000 2.399 141 S HA -0.167 4.323 4.470 0.033 0.000 0.231 141 S C 1.725 176.295 174.600 -0.049 0.000 1.022 141 S CA 0.568 58.744 58.200 -0.039 0.000 0.983 141 S CB -1.193 62.019 63.200 0.020 0.000 0.803 141 S HN 0.712 nan 8.310 nan 0.000 0.480 142 W N 2.062 123.333 121.300 -0.050 0.000 2.364 142 W HA -0.022 4.617 4.660 -0.036 0.000 0.281 142 W C 1.320 177.780 176.519 -0.097 0.000 1.219 142 W CA 0.229 57.535 57.345 -0.065 0.000 1.220 142 W CB -1.050 28.374 29.460 -0.060 0.000 1.127 142 W HN 0.281 nan 8.180 nan 0.000 0.556 143 L N 1.300 121.930 121.223 -0.988 0.000 2.265 143 L HA -0.214 4.146 4.340 0.033 0.000 0.215 143 L C 2.222 178.819 176.870 -0.454 0.000 1.117 143 L CA 1.461 55.706 54.840 -0.992 0.000 0.782 143 L CB -0.780 40.686 42.059 -0.988 0.000 0.914 143 L HN -0.165 nan 8.230 nan 0.000 0.441 144 D N 0.049 120.286 120.400 -0.273 0.000 2.190 144 D HA -0.194 4.466 4.640 0.033 0.000 0.200 144 D C 2.272 178.510 176.300 -0.104 0.000 0.992 144 D CA 1.183 55.095 54.000 -0.147 0.000 0.854 144 D CB -0.084 40.665 40.800 -0.085 0.000 0.936 144 D HN 0.311 nan 8.370 nan 0.000 0.462 145 L N 0.777 121.953 121.223 -0.079 0.000 2.005 145 L HA -0.088 4.271 4.340 0.033 0.000 0.207 145 L C -0.444 176.393 176.870 -0.056 0.000 1.072 145 L CA 1.098 55.920 54.840 -0.028 0.000 0.744 145 L CB -1.969 40.113 42.059 0.038 0.000 0.895 145 L HN 0.081 nan 8.230 nan 0.000 0.433 146 P HA -0.155 nan 4.420 nan 0.000 0.220 146 P C 1.687 178.895 177.300 -0.153 0.000 1.148 146 P CA 1.305 64.326 63.100 -0.132 0.000 0.803 146 P CB 0.043 31.628 31.700 -0.193 0.000 0.782 147 I N 0.518 120.994 120.570 -0.157 0.000 2.202 147 I HA -0.165 4.024 4.170 0.033 0.000 0.242 147 I C 2.425 178.540 176.117 -0.004 0.000 1.091 147 I CA 1.361 62.603 61.300 -0.097 0.000 1.368 147 I CB -1.077 36.886 38.000 -0.061 0.000 1.058 147 I HN -0.128 nan 8.210 nan 0.000 0.410 148 K N -0.140 120.255 120.400 -0.009 0.000 2.074 148 K HA -0.179 4.161 4.320 0.033 0.000 0.209 148 K C 2.106 178.721 176.600 0.025 0.000 1.048 148 K CA 1.630 57.928 56.287 0.018 0.000 0.926 148 K CB -0.459 32.044 32.500 0.004 0.000 0.713 148 K HN 0.170 nan 8.250 nan 0.000 0.444 149 V N 1.386 121.299 119.914 -0.003 0.000 2.261 149 V HA -0.241 3.898 4.120 0.033 0.000 0.246 149 V C 2.202 178.306 176.094 0.017 0.000 1.047 149 V CA 1.423 63.722 62.300 -0.002 0.000 1.015 149 V CB -0.396 31.410 31.823 -0.028 0.000 0.642 149 V HN 0.236 nan 8.190 nan 0.000 0.446 150 L N 0.628 121.846 121.223 -0.010 0.000 2.079 150 L HA -0.139 4.220 4.340 0.033 0.000 0.210 150 L C 2.143 179.139 176.870 0.210 0.000 1.081 150 L CA 1.763 56.615 54.840 0.020 0.000 0.752 150 L CB -1.603 40.322 42.059 -0.223 0.000 0.896 150 L HN 0.395 nan 8.230 nan 0.000 0.433 151 N N -0.480 118.356 118.700 0.226 0.000 2.520 151 N HA -0.042 4.718 4.740 0.033 0.000 0.185 151 N C 1.709 177.312 175.510 0.154 0.000 1.068 151 N CA 0.977 54.175 53.050 0.246 0.000 0.911 151 N CB -0.032 38.566 38.487 0.184 0.000 0.961 151 N HN 0.322 nan 8.380 nan 0.000 0.446 152 A N -0.013 122.873 122.820 0.111 0.000 2.119 152 A HA -0.075 4.265 4.320 0.033 0.000 0.217 152 A C 0.819 178.459 177.584 0.092 0.000 1.153 152 A CA 0.406 52.492 52.037 0.082 0.000 0.692 152 A CB -0.074 18.960 19.000 0.056 0.000 0.799 152 A HN 0.050 nan 8.150 nan 0.000 0.458 153 D N 0.020 120.495 120.400 0.126 0.000 2.483 153 D HA 0.170 4.830 4.640 0.033 0.000 0.220 153 D C 1.010 177.394 176.300 0.139 0.000 1.173 153 D CA -0.015 54.061 54.000 0.127 0.000 0.964 153 D CB 0.309 41.197 40.800 0.147 0.000 1.046 153 D HN 0.427 nan 8.370 nan 0.000 0.517 154 Q N 1.996 121.856 119.800 0.100 0.000 2.084 154 Q HA -0.111 4.249 4.340 0.033 0.000 0.202 154 Q C 1.857 177.906 176.000 0.081 0.000 0.978 154 Q CA 1.464 57.319 55.803 0.088 0.000 0.844 154 Q CB 0.049 28.824 28.738 0.060 0.000 0.898 154 Q HN 0.651 nan 8.270 nan 0.000 0.426 155 G N -0.518 108.324 108.800 0.070 0.000 2.446 155 G HA2 -0.278 3.701 3.960 0.033 0.000 0.217 155 G HA3 -0.278 3.701 3.960 0.033 0.000 0.217 155 G C 1.373 176.309 174.900 0.061 0.000 1.168 155 G CA 1.384 46.516 45.100 0.054 0.000 0.771 155 G HN 0.306 nan 8.290 nan 0.000 0.551 156 T N 0.360 114.976 114.554 0.104 0.000 2.821 156 T HA -0.107 4.263 4.350 0.033 0.000 0.267 156 T C 2.702 177.463 174.700 0.101 0.000 1.046 156 T CA 1.664 63.840 62.100 0.127 0.000 1.139 156 T CB -0.264 68.738 68.868 0.224 0.000 0.871 156 T HN 0.373 nan 8.240 nan 0.000 0.454 157 S N 1.087 116.881 115.700 0.157 0.000 2.368 157 S HA -0.050 4.440 4.470 0.033 0.000 0.225 157 S C 2.409 177.041 174.600 0.054 0.000 1.030 157 S CA 1.355 59.659 58.200 0.172 0.000 0.999 157 S CB -0.497 62.852 63.200 0.247 0.000 0.844 157 S HN 0.488 nan 8.310 nan 0.000 0.459 158 A N 0.594 123.438 122.820 0.040 0.000 1.908 158 A HA -0.059 4.281 4.320 0.033 0.000 0.218 158 A C 2.399 179.949 177.584 -0.056 0.000 1.181 158 A CA 2.293 54.330 52.037 0.000 0.000 0.627 158 A CB -1.601 17.404 19.000 0.008 0.000 0.818 158 A HN 0.605 nan 8.150 nan 0.000 0.445 159 T N -0.464 114.048 114.554 -0.071 0.000 2.777 159 T HA -0.094 4.276 4.350 0.033 0.000 0.266 159 T C 1.871 176.447 174.700 -0.205 0.000 1.040 159 T CA 1.531 63.558 62.100 -0.122 0.000 1.141 159 T CB -0.346 68.458 68.868 -0.106 0.000 0.868 159 T HN 0.164 nan 8.240 nan 0.000 0.444 160 V N 1.532 121.271 119.914 -0.290 0.000 2.358 160 V HA -0.191 3.949 4.120 0.033 0.000 0.246 160 V C 2.584 178.387 176.094 -0.484 0.000 1.047 160 V CA 1.589 63.574 62.300 -0.525 0.000 1.035 160 V CB -0.664 30.556 31.823 -1.004 0.000 0.658 160 V HN 0.509 nan 8.190 nan 0.000 0.452 161 Q N -0.730 118.871 119.800 -0.332 0.000 2.084 161 Q HA -0.234 4.126 4.340 0.033 0.000 0.202 161 Q C 2.286 178.217 176.000 -0.115 0.000 0.978 161 Q CA 2.060 57.776 55.803 -0.146 0.000 0.844 161 Q CB -0.280 28.450 28.738 -0.013 0.000 0.898 161 Q HN 0.650 nan 8.270 nan 0.000 0.426 162 M N 0.665 120.199 119.600 -0.112 0.000 2.065 162 M HA -0.226 4.274 4.480 0.033 0.000 0.259 162 M C 1.938 178.180 176.300 -0.096 0.000 1.069 162 M CA 1.633 56.880 55.300 -0.088 0.000 1.110 162 M CB -0.086 32.462 32.600 -0.087 0.000 1.328 162 M HN 0.234 nan 8.290 nan 0.000 0.405 163 L N 0.151 121.291 121.223 -0.139 0.000 2.046 163 L HA -0.249 4.111 4.340 0.033 0.000 0.208 163 L C 2.388 179.209 176.870 -0.081 0.000 1.077 163 L CA 0.811 55.580 54.840 -0.118 0.000 0.747 163 L CB -0.676 41.283 42.059 -0.167 0.000 0.896 163 L HN 0.374 nan 8.230 nan 0.000 0.432 164 L N -0.505 120.644 121.223 -0.124 0.000 2.068 164 L HA -0.084 4.276 4.340 0.033 0.000 0.204 164 L C 2.172 179.016 176.870 -0.044 0.000 1.076 164 L CA 1.559 56.340 54.840 -0.097 0.000 0.753 164 L CB -1.189 40.789 42.059 -0.135 0.000 0.910 164 L HN 0.232 nan 8.230 nan 0.000 0.439 165 N N -0.720 117.955 118.700 -0.043 0.000 2.300 165 N HA -0.085 4.674 4.740 0.033 0.000 0.179 165 N C 1.052 176.559 175.510 -0.004 0.000 1.016 165 N CA 1.034 54.074 53.050 -0.017 0.000 0.876 165 N CB 0.128 38.602 38.487 -0.022 0.000 0.979 165 N HN 0.291 nan 8.380 nan 0.000 0.432 166 D N -1.820 118.574 120.400 -0.010 0.000 3.099 166 D HA 0.128 4.787 4.640 0.033 0.000 0.291 166 D C 1.605 177.915 176.300 0.017 0.000 1.209 166 D CA 0.798 54.799 54.000 0.002 0.000 1.032 166 D CB -0.404 40.390 40.800 -0.010 0.000 1.324 166 D HN -0.051 nan 8.370 nan 0.000 0.440 167 T N 0.319 114.877 114.554 0.006 0.000 2.708 167 T HA -0.175 4.195 4.350 0.033 0.000 0.266 167 T C 2.092 176.845 174.700 0.088 0.000 1.037 167 T CA 1.208 63.326 62.100 0.030 0.000 1.146 167 T CB -0.627 68.234 68.868 -0.012 0.000 0.865 167 T HN 0.226 nan 8.240 nan 0.000 0.435 168 c N 2.725 121.374 118.600 0.081 0.000 2.418 168 c HA -0.020 4.569 4.570 0.033 0.000 0.280 168 c C -0.136 174.000 174.090 0.077 0.000 1.223 168 c CA 0.968 57.372 56.329 0.125 0.000 1.736 168 c CB -1.198 41.382 42.510 0.117 0.000 2.056 168 c HN 0.421 nan 8.230 nan 0.000 0.459 169 P HA -0.091 nan 4.420 nan 0.000 0.218 169 P C 1.747 179.056 177.300 0.015 0.000 1.149 169 P CA 1.313 64.430 63.100 0.029 0.000 0.817 169 P CB -0.330 31.396 31.700 0.043 0.000 0.785 170 L N -1.327 119.923 121.223 0.046 0.000 2.027 170 L HA -0.083 4.276 4.340 0.033 0.000 0.206 170 L C 2.525 179.437 176.870 0.071 0.000 1.074 170 L CA 1.589 56.459 54.840 0.051 0.000 0.745 170 L CB -1.276 40.823 42.059 0.067 0.000 0.898 170 L HN -0.202 nan 8.230 nan 0.000 0.433 171 F N -0.723 119.192 119.950 -0.059 0.000 2.102 171 F HA -0.178 4.369 4.527 0.033 0.000 0.298 171 F C 2.181 177.882 175.800 -0.165 0.000 1.105 171 F CA 1.892 59.847 58.000 -0.076 0.000 1.239 171 F CB -0.708 38.254 39.000 -0.063 0.000 0.991 171 F HN -0.101 nan 8.300 nan 0.000 0.474 172 V N 1.030 120.717 119.914 -0.379 0.000 2.343 172 V HA -0.299 3.841 4.120 0.033 0.000 0.247 172 V C 2.554 178.452 176.094 -0.327 0.000 1.051 172 V CA 2.198 64.191 62.300 -0.512 0.000 1.036 172 V CB -0.733 30.873 31.823 -0.361 0.000 0.654 172 V HN 0.268 nan 8.190 nan 0.000 0.451 173 R N 0.108 120.495 120.500 -0.189 0.000 2.103 173 R HA -0.154 4.206 4.340 0.033 0.000 0.242 173 R C 2.465 178.659 176.300 -0.176 0.000 1.142 173 R CA 1.613 57.630 56.100 -0.137 0.000 0.960 173 R CB -0.862 29.396 30.300 -0.069 0.000 0.858 173 R HN 0.612 nan 8.270 nan 0.000 0.439 174 G N 1.031 109.712 108.800 -0.199 0.000 2.421 174 G HA2 -0.226 3.754 3.960 0.033 0.000 0.216 174 G HA3 -0.226 3.754 3.960 0.033 0.000 0.216 174 G C 1.447 176.181 174.900 -0.277 0.000 1.171 174 G CA 0.393 45.374 45.100 -0.198 0.000 0.775 174 G HN 0.117 nan 8.290 nan 0.000 0.543 175 L N -0.049 120.917 121.223 -0.429 0.000 1.997 175 L HA -0.146 4.214 4.340 0.033 0.000 0.216 175 L C 3.001 179.649 176.870 -0.370 0.000 1.074 175 L CA 1.016 55.644 54.840 -0.354 0.000 0.763 175 L CB -0.500 41.301 42.059 -0.430 0.000 0.890 175 L HN 0.215 nan 8.230 nan 0.000 0.434 176 L N -0.744 120.264 121.223 -0.359 0.000 2.042 176 L HA -0.241 4.119 4.340 0.033 0.000 0.210 176 L C 2.614 179.267 176.870 -0.362 0.000 1.076 176 L CA 1.145 55.754 54.840 -0.385 0.000 0.749 176 L CB -0.391 41.512 42.059 -0.260 0.000 0.893 176 L HN 0.249 nan 8.230 nan 0.000 0.432 177 E N 0.059 120.095 120.200 -0.273 0.000 2.072 177 E HA -0.124 4.246 4.350 0.033 0.000 0.190 177 E C 2.133 178.570 176.600 -0.271 0.000 0.982 177 E CA 1.369 57.633 56.400 -0.225 0.000 0.803 177 E CB -0.131 29.478 29.700 -0.153 0.000 0.755 177 E HN 0.371 nan 8.360 nan 0.000 0.453 178 A N -0.404 122.245 122.820 -0.285 0.000 2.014 178 A HA 0.083 4.423 4.320 0.033 0.000 0.218 178 A C 2.080 179.361 177.584 -0.505 0.000 1.163 178 A CA 1.327 53.209 52.037 -0.259 0.000 0.652 178 A CB -0.454 18.471 19.000 -0.126 0.000 0.808 178 A HN 0.282 nan 8.150 nan 0.000 0.449 179 G N -0.880 107.334 108.800 -0.976 0.000 3.284 179 G HA2 0.155 4.135 3.960 0.033 0.000 0.236 179 G HA3 0.155 4.135 3.960 0.033 0.000 0.236 179 G C 1.119 175.325 174.900 -1.155 0.000 1.158 179 G CA 0.556 44.394 45.100 -2.103 0.000 0.774 179 G HN 0.497 nan 8.290 nan 0.000 0.545 180 K N 1.705 121.716 120.400 -0.648 0.000 2.044 180 K HA -0.200 4.140 4.320 0.033 0.000 0.210 180 K C 2.781 179.214 176.600 -0.280 0.000 1.049 180 K CA 2.174 58.228 56.287 -0.388 0.000 0.927 180 K CB -0.162 32.187 32.500 -0.251 0.000 0.713 180 K HN 0.320 nan 8.250 nan 0.000 0.443 181 S N 0.077 115.627 115.700 -0.251 0.000 2.399 181 S HA -0.162 4.327 4.470 0.033 0.000 0.231 181 S C 1.491 176.033 174.600 -0.096 0.000 1.022 181 S CA 1.536 59.656 58.200 -0.134 0.000 0.983 181 S CB -0.387 62.756 63.200 -0.095 0.000 0.803 181 S HN 0.314 nan 8.310 nan 0.000 0.480 182 D N 1.605 121.908 120.400 -0.162 0.000 2.162 182 D HA 0.157 4.817 4.640 0.033 0.000 0.203 182 D C 1.950 178.253 176.300 0.005 0.000 0.967 182 D CA 0.669 54.651 54.000 -0.029 0.000 0.840 182 D CB -0.391 40.507 40.800 0.163 0.000 0.972 182 D HN 0.362 nan 8.370 nan 0.000 0.482 183 L N 0.519 121.679 121.223 -0.105 0.000 2.131 183 L HA -0.102 4.258 4.340 0.033 0.000 0.210 183 L C 1.489 178.477 176.870 0.197 0.000 1.092 183 L CA 1.187 56.042 54.840 0.024 0.000 0.759 183 L CB -0.189 41.704 42.059 -0.277 0.000 0.903 183 L HN -0.022 nan 8.230 nan 0.000 0.435 184 E N 0.042 120.299 120.200 0.096 0.000 2.444 184 E HA 0.010 4.380 4.350 0.033 0.000 0.191 184 E C 0.119 176.817 176.600 0.164 0.000 1.041 184 E CA -0.249 56.231 56.400 0.133 0.000 0.883 184 E CB 0.258 29.991 29.700 0.055 0.000 1.024 184 E HN 0.414 nan 8.360 nan 0.000 0.470 185 K N 1.108 121.627 120.400 0.199 0.000 2.414 185 K HA 0.081 4.421 4.320 0.033 0.000 0.272 185 K C -0.009 176.781 176.600 0.317 0.000 0.993 185 K CA 0.007 56.409 56.287 0.191 0.000 0.964 185 K CB 0.668 33.235 32.500 0.112 0.000 0.925 185 K HN -0.227 nan 8.250 nan 0.000 0.487 186 Q N 2.106 122.054 119.800 0.246 0.000 2.322 186 Q HA 0.243 4.603 4.340 0.033 0.000 0.265 186 Q C -1.218 174.948 176.000 0.278 0.000 0.985 186 Q CA -0.596 55.385 55.803 0.297 0.000 0.849 186 Q CB 2.056 30.922 28.738 0.213 0.000 1.274 186 Q HN 0.692 nan 8.270 nan 0.000 0.449 187 E N 1.426 121.838 120.200 0.354 0.000 2.222 187 E HA 0.300 4.669 4.350 0.033 0.000 0.267 187 E C -1.191 175.550 176.600 0.235 0.000 0.884 187 E CA -0.505 56.050 56.400 0.260 0.000 0.764 187 E CB 1.321 31.175 29.700 0.257 0.000 1.169 187 E HN 0.158 nan 8.360 nan 0.000 0.413 188 K N 4.648 125.152 120.400 0.174 0.000 2.249 188 K HA 0.296 4.635 4.320 0.033 0.000 0.280 188 K C -2.159 174.519 176.600 0.130 0.000 1.033 188 K CA -1.779 54.592 56.287 0.139 0.000 0.946 188 K CB 0.669 33.245 32.500 0.126 0.000 1.005 188 K HN 0.396 nan 8.250 nan 0.000 0.469 189 P HA 0.017 nan 4.420 nan 0.000 0.269 189 P C -0.641 176.744 177.300 0.142 0.000 1.209 189 P CA -0.197 62.996 63.100 0.155 0.000 0.776 189 P CB 0.779 32.482 31.700 0.005 0.000 0.876 190 V N 2.084 122.118 119.914 0.199 0.000 2.604 190 V HA 0.689 4.829 4.120 0.033 0.000 0.305 190 V C 0.300 176.549 176.094 0.259 0.000 1.043 190 V CA -0.704 61.727 62.300 0.219 0.000 0.888 190 V CB 1.591 33.565 31.823 0.251 0.000 0.995 190 V HN 0.818 nan 8.190 nan 0.000 0.429 191 A N 4.075 127.023 122.820 0.215 0.000 2.380 191 A HA 1.037 5.377 4.320 0.033 0.000 0.315 191 A C -1.383 176.401 177.584 0.333 0.000 1.101 191 A CA -0.628 51.477 52.037 0.114 0.000 0.771 191 A CB 1.568 20.534 19.000 -0.057 0.000 1.287 191 A HN 1.280 nan 8.150 nan 0.000 0.436 192 W N 0.304 121.653 121.300 0.082 0.000 3.118 192 W HA 0.704 5.384 4.660 0.033 0.000 0.328 192 W C -2.188 174.474 176.519 0.239 0.000 1.239 192 W CA -0.964 56.451 57.345 0.117 0.000 1.176 192 W CB 0.773 30.290 29.460 0.095 0.000 1.433 192 W HN 0.539 nan 8.180 nan 0.000 0.562 193 L N 3.530 125.009 121.223 0.427 0.000 2.334 193 L HA 0.841 5.200 4.340 0.033 0.000 0.273 193 L C 0.308 177.517 176.870 0.564 0.000 1.013 193 L CA -0.908 54.218 54.840 0.477 0.000 0.816 193 L CB 1.734 44.075 42.059 0.470 0.000 1.278 193 L HN 0.737 nan 8.230 nan 0.000 0.431 194 S N 0.418 116.516 115.700 0.663 0.000 2.671 194 S HA 0.884 5.374 4.470 0.033 0.000 0.277 194 S C -0.817 174.125 174.600 0.571 0.000 1.165 194 S CA -0.592 57.968 58.200 0.601 0.000 0.822 194 S CB 2.084 65.612 63.200 0.547 0.000 1.150 194 S HN 0.725 nan 8.310 nan 0.000 0.479 195 S N -0.675 115.287 115.700 0.438 0.000 2.550 195 S HA 0.762 5.252 4.470 0.033 0.000 0.270 195 S C -1.275 173.417 174.600 0.153 0.000 1.145 195 S CA -0.727 57.593 58.200 0.200 0.000 0.852 195 S CB 1.012 64.229 63.200 0.028 0.000 1.119 195 S HN 1.692 nan 8.310 nan 0.000 0.465 196 V N 0.410 120.362 119.914 0.063 0.000 2.487 196 V HA 0.761 4.901 4.120 0.033 0.000 0.298 196 V C -2.550 173.549 176.094 0.008 0.000 1.028 196 V CA -1.892 60.439 62.300 0.052 0.000 0.860 196 V CB 1.028 32.884 31.823 0.056 0.000 0.991 196 V HN 0.875 nan 8.190 nan 0.000 0.427 203 H N 0.308 119.338 119.070 -0.067 0.000 2.834 203 H HA 0.854 5.430 4.556 0.033 0.000 0.369 203 H C 0.239 175.501 175.328 -0.109 0.000 1.174 203 H CA -0.590 55.401 56.048 -0.096 0.000 1.165 203 H CB 1.923 31.628 29.762 -0.094 0.000 1.820 203 H HN 0.580 nan 8.280 nan 0.000 0.558 204 R N 0.571 121.049 120.500 -0.038 0.000 2.774 204 R HA 0.352 4.712 4.340 0.033 0.000 0.272 204 R C -1.336 174.856 176.300 -0.179 0.000 1.000 204 R CA -1.095 54.939 56.100 -0.110 0.000 0.906 204 R CB 2.038 32.230 30.300 -0.180 0.000 1.227 204 R HN 0.483 nan 8.270 nan 0.000 0.468 205 Q N 2.271 121.965 119.800 -0.177 0.000 2.372 205 Q HA 0.271 4.631 4.340 0.033 0.000 0.259 205 Q C -1.109 174.715 176.000 -0.293 0.000 0.993 205 Q CA -0.851 54.816 55.803 -0.227 0.000 0.854 205 Q CB 0.947 29.604 28.738 -0.135 0.000 1.231 205 Q HN 0.322 nan 8.270 nan 0.000 0.462 206 L N 3.938 124.852 121.223 -0.515 0.000 2.397 206 L HA 0.375 4.734 4.340 0.033 0.000 0.271 206 L C -0.454 176.253 176.870 -0.271 0.000 1.148 206 L CA -0.085 54.402 54.840 -0.588 0.000 0.825 206 L CB 1.410 42.696 42.059 -1.288 0.000 1.117 206 L HN 0.435 nan 8.230 nan 0.000 0.456 207 V N 1.654 121.631 119.914 0.104 0.000 2.577 207 V HA 0.349 4.489 4.120 0.033 0.000 0.303 207 V C -0.551 175.644 176.094 0.167 0.000 1.042 207 V CA -0.750 61.600 62.300 0.085 0.000 0.872 207 V CB 1.995 33.756 31.823 -0.104 0.000 0.998 207 V HN 0.877 nan 8.190 nan 0.000 0.423 208 c N 6.127 124.749 118.600 0.037 0.000 2.251 208 c HA 0.567 5.157 4.570 0.033 0.000 0.323 208 c C 0.040 173.790 174.090 -0.567 0.000 1.241 208 c CA -0.356 55.828 56.329 -0.241 0.000 1.601 208 c CB -0.827 41.395 42.510 -0.480 0.000 2.251 208 c HN 0.929 nan 8.230 nan 0.000 0.488 209 H N 4.471 123.182 119.070 -0.599 0.000 2.489 209 H HA 0.503 5.078 4.556 0.033 0.000 0.322 209 H C -0.582 174.077 175.328 -1.115 0.000 1.091 209 H CA -0.266 55.151 56.048 -1.051 0.000 1.291 209 H CB 1.524 30.239 29.762 -1.744 0.000 1.436 209 H HN 0.484 nan 8.280 nan 0.000 0.480 210 V N 2.651 122.072 119.914 -0.822 0.000 2.443 210 V HA 0.255 4.395 4.120 0.033 0.000 0.293 210 V C 0.016 175.990 176.094 -0.199 0.000 1.021 210 V CA -0.538 61.526 62.300 -0.395 0.000 0.848 210 V CB 1.650 33.319 31.823 -0.256 0.000 0.998 210 V HN 0.749 nan 8.190 nan 0.000 0.424 211 S N 2.790 118.532 115.700 0.071 0.000 2.549 211 S HA 0.767 5.257 4.470 0.033 0.000 0.280 211 S C 0.603 175.384 174.600 0.302 0.000 1.109 211 S CA 0.571 58.922 58.200 0.252 0.000 0.905 211 S CB 1.774 65.269 63.200 0.492 0.000 1.081 211 S HN 2.042 nan 8.310 nan 0.000 0.477 212 G N 2.077 110.979 108.800 0.170 0.000 2.157 212 G HA2 -0.182 3.798 3.960 0.033 0.000 0.239 212 G HA3 -0.182 3.798 3.960 0.033 0.000 0.239 212 G C -0.114 174.869 174.900 0.139 0.000 0.982 212 G CA 0.280 45.458 45.100 0.131 0.000 0.650 212 G HN 1.254 nan 8.290 nan 0.000 0.527 213 F N -0.546 119.473 119.950 0.115 0.000 2.375 213 F HA 0.833 5.380 4.527 0.033 0.000 0.333 213 F C -0.136 175.835 175.800 0.285 0.000 1.104 213 F CA -2.146 55.843 58.000 -0.018 0.000 1.149 213 F CB 0.828 39.584 39.000 -0.406 0.000 1.190 213 F HN 0.163 nan 8.300 nan 0.000 0.533 214 Y N 3.258 123.777 120.300 0.365 0.000 2.436 214 Y HA 0.437 5.007 4.550 0.032 0.000 0.327 214 Y C -2.881 173.351 175.900 0.553 0.000 1.138 214 Y CA -2.322 56.051 58.100 0.456 0.000 1.042 214 Y CB 2.263 40.886 38.460 0.272 0.000 1.302 214 Y HN 0.498 nan 8.280 nan 0.000 0.439 215 P HA 0.221 nan 4.420 nan 0.000 0.302 215 P C 0.067 177.376 177.300 0.016 0.000 1.307 215 P CA -0.191 62.489 63.100 -0.700 0.000 0.754 215 P CB 1.335 32.730 31.700 -0.507 0.000 1.298 216 K N -0.421 119.871 120.400 -0.181 0.000 2.032 216 K HA -0.054 4.286 4.320 0.033 0.000 0.209 216 K C -1.199 175.392 176.600 -0.015 0.000 1.048 216 K CA 1.194 57.348 56.287 -0.222 0.000 0.927 216 K CB -1.759 30.276 32.500 -0.776 0.000 0.712 216 K HN 0.461 nan 8.250 nan 0.000 0.441 217 P HA -0.071 nan 4.420 nan 0.000 0.261 217 P C -1.190 176.175 177.300 0.108 0.000 1.183 217 P CA 0.273 63.354 63.100 -0.032 0.000 0.761 217 P CB 0.829 32.475 31.700 -0.090 0.000 0.785 218 V N 0.781 120.777 119.914 0.137 0.000 3.181 218 V HA 0.689 4.829 4.120 0.033 0.000 0.308 218 V C -1.584 174.584 176.094 0.124 0.000 1.214 218 V CA -1.229 61.106 62.300 0.059 0.000 1.053 218 V CB 2.459 34.095 31.823 -0.312 0.000 1.069 218 V HN 0.578 nan 8.190 nan 0.000 0.441 219 W N 1.094 122.319 121.300 -0.125 0.000 2.781 219 W HA 0.812 5.492 4.660 0.033 0.000 0.333 219 W C -1.920 174.500 176.519 -0.166 0.000 1.047 219 W CA -0.550 56.727 57.345 -0.113 0.000 1.236 219 W CB 2.001 31.409 29.460 -0.087 0.000 1.394 219 W HN 0.588 nan 8.180 nan 0.000 0.466 220 V N 7.915 127.625 119.914 -0.340 0.000 2.569 220 V HA 0.562 4.702 4.120 0.033 0.000 0.301 220 V C -0.374 175.302 176.094 -0.696 0.000 1.044 220 V CA -0.846 61.219 62.300 -0.392 0.000 0.874 220 V CB 1.513 33.129 31.823 -0.345 0.000 1.002 220 V HN 0.521 nan 8.190 nan 0.000 0.424 221 M N 3.076 122.261 119.600 -0.692 0.000 2.433 221 M HA 0.433 4.933 4.480 0.033 0.000 0.290 221 M C -1.237 174.836 176.300 -0.378 0.000 1.173 221 M CA -0.545 54.405 55.300 -0.583 0.000 0.905 221 M CB 2.383 34.526 32.600 -0.761 0.000 1.692 221 M HN 0.667 nan 8.290 nan 0.000 0.462 222 W N 3.698 124.871 121.300 -0.211 0.000 2.190 222 W HA 0.435 5.115 4.660 0.033 0.000 0.330 222 W C -0.023 176.434 176.519 -0.102 0.000 1.299 222 W CA 0.025 57.283 57.345 -0.146 0.000 1.215 222 W CB 0.547 29.918 29.460 -0.150 0.000 1.147 222 W HN 0.326 nan 8.180 nan 0.000 0.563 223 M N 3.030 122.712 119.600 0.137 0.000 2.572 223 M HA 0.371 4.871 4.480 0.033 0.000 0.299 223 M C -0.778 175.591 176.300 0.115 0.000 1.205 223 M CA -1.200 54.155 55.300 0.092 0.000 0.876 223 M CB 2.417 35.043 32.600 0.043 0.000 1.728 223 M HN 0.431 nan 8.290 nan 0.000 0.458 224 R N 0.529 121.100 120.500 0.117 0.000 2.358 224 R HA 0.544 4.904 4.340 0.033 0.000 0.309 224 R C 0.528 176.917 176.300 0.149 0.000 1.026 224 R CA 0.677 56.865 56.100 0.146 0.000 0.909 224 R CB 0.613 30.980 30.300 0.111 0.000 1.153 224 R HN 0.980 nan 8.270 nan 0.000 0.515 225 G N 3.408 112.335 108.800 0.212 0.000 2.583 225 G HA2 -0.350 3.630 3.960 0.033 0.000 0.292 225 G HA3 -0.350 3.630 3.960 0.033 0.000 0.292 225 G C 0.198 175.179 174.900 0.135 0.000 1.203 225 G CA 0.419 45.633 45.100 0.189 0.000 0.987 225 G HN 0.656 nan 8.290 nan 0.000 0.554 226 D N 1.550 122.010 120.400 0.101 0.000 2.340 226 D HA 0.100 4.760 4.640 0.033 0.000 0.220 226 D C 1.276 177.627 176.300 0.085 0.000 1.039 226 D CA 0.641 54.690 54.000 0.083 0.000 0.866 226 D CB 0.236 41.071 40.800 0.059 0.000 0.913 226 D HN 0.533 nan 8.370 nan 0.000 0.523 227 Q N 1.578 121.430 119.800 0.086 0.000 2.314 227 Q HA 0.101 4.461 4.340 0.033 0.000 0.257 227 Q C -0.492 175.560 176.000 0.087 0.000 0.975 227 Q CA -0.324 55.525 55.803 0.077 0.000 0.933 227 Q CB 0.735 29.511 28.738 0.064 0.000 1.195 227 Q HN 0.044 nan 8.270 nan 0.000 0.426 228 E N 3.013 123.270 120.200 0.095 0.000 2.376 228 E HA -0.022 4.348 4.350 0.033 0.000 0.266 228 E C -0.614 176.016 176.600 0.050 0.000 1.009 228 E CA -0.002 56.451 56.400 0.087 0.000 0.902 228 E CB 0.673 30.435 29.700 0.103 0.000 0.972 228 E HN 0.474 nan 8.360 nan 0.000 0.439 229 Q N 2.928 122.754 119.800 0.044 0.000 2.423 229 Q HA 0.030 4.390 4.340 0.033 0.000 0.235 229 Q C 0.209 176.206 176.000 -0.006 0.000 1.100 229 Q CA 0.221 56.037 55.803 0.023 0.000 0.908 229 Q CB 0.773 29.538 28.738 0.044 0.000 1.312 229 Q HN 0.567 nan 8.270 nan 0.000 0.497 230 Q N 0.609 120.402 119.800 -0.011 0.000 2.436 230 Q HA -0.018 4.342 4.340 0.033 0.000 0.209 230 Q C 1.459 177.451 176.000 -0.014 0.000 0.965 230 Q CA 0.824 56.617 55.803 -0.017 0.000 0.910 230 Q CB 0.258 28.994 28.738 -0.004 0.000 0.980 230 Q HN 0.728 nan 8.270 nan 0.000 0.491 231 G N 0.577 109.354 108.800 -0.039 0.000 2.776 231 G HA2 -0.083 3.897 3.960 0.033 0.000 0.209 231 G HA3 -0.083 3.897 3.960 0.033 0.000 0.209 231 G C 0.368 175.172 174.900 -0.159 0.000 1.145 231 G CA -0.069 44.983 45.100 -0.080 0.000 0.791 231 G HN 0.132 nan 8.290 nan 0.000 0.530 232 T N 1.919 116.431 114.554 -0.070 0.000 2.908 232 T HA 0.152 4.522 4.350 0.033 0.000 0.301 232 T C -0.509 174.235 174.700 0.074 0.000 1.019 232 T CA 0.439 62.520 62.100 -0.031 0.000 1.152 232 T CB 0.395 69.266 68.868 0.004 0.000 0.966 232 T HN 0.213 nan 8.240 nan 0.000 0.540 233 H N 2.779 121.812 119.070 -0.062 0.000 2.505 233 H HA 0.475 5.051 4.556 0.033 0.000 0.338 233 H C 0.113 175.385 175.328 -0.094 0.000 1.057 233 H CA -0.764 55.237 56.048 -0.079 0.000 1.202 233 H CB 0.886 30.606 29.762 -0.070 0.000 1.466 233 H HN 0.441 nan 8.280 nan 0.000 0.499 234 R N 1.122 121.615 120.500 -0.011 0.000 2.428 234 R HA 0.530 4.890 4.340 0.033 0.000 0.294 234 R C 0.961 177.201 176.300 -0.099 0.000 1.000 234 R CA -0.475 55.561 56.100 -0.107 0.000 0.960 234 R CB 1.457 31.646 30.300 -0.185 0.000 1.076 234 R HN 0.749 nan 8.270 nan 0.000 0.475 235 G N 0.715 109.447 108.800 -0.112 0.000 2.494 235 G HA2 0.068 4.048 3.960 0.033 0.000 0.270 235 G HA3 0.068 4.048 3.960 0.033 0.000 0.270 235 G C -0.582 174.256 174.900 -0.103 0.000 1.423 235 G CA -0.543 44.519 45.100 -0.063 0.000 1.055 235 G HN 0.474 nan 8.290 nan 0.000 0.536 236 D N -0.539 119.848 120.400 -0.022 0.000 2.339 236 D HA 0.240 4.900 4.640 0.033 0.000 0.245 236 D C -0.278 176.030 176.300 0.013 0.000 1.115 236 D CA 0.235 54.254 54.000 0.031 0.000 0.917 236 D CB 0.859 41.715 40.800 0.094 0.000 1.192 236 D HN 0.051 nan 8.370 nan 0.000 0.428 237 F N 0.668 120.661 119.950 0.072 0.000 2.504 237 F HA 0.195 4.741 4.527 0.032 0.000 0.369 237 F C 0.607 176.608 175.800 0.336 0.000 1.082 237 F CA -0.147 57.938 58.000 0.142 0.000 1.216 237 F CB 0.346 39.211 39.000 -0.225 0.000 1.108 237 F HN -0.096 nan 8.300 nan 0.000 0.554 238 L N 5.932 127.529 121.223 0.624 0.000 2.365 238 L HA 0.503 4.863 4.340 0.033 0.000 0.273 238 L C -2.391 174.755 176.870 0.460 0.000 1.000 238 L CA -2.266 52.848 54.840 0.456 0.000 0.819 238 L CB 2.278 44.491 42.059 0.255 0.000 1.284 238 L HN 0.336 nan 8.230 nan 0.000 0.418 239 P HA 0.182 nan 4.420 nan 0.000 0.284 239 P C -1.307 175.925 177.300 -0.114 0.000 1.253 239 P CA -0.531 62.440 63.100 -0.215 0.000 0.800 239 P CB 1.170 32.717 31.700 -0.255 0.000 0.961 240 N N 0.774 119.366 118.700 -0.179 0.000 2.495 240 N HA 0.256 5.016 4.740 0.033 0.000 0.280 240 N C 1.421 176.865 175.510 -0.110 0.000 1.168 240 N CA -0.477 52.521 53.050 -0.087 0.000 0.978 240 N CB 0.939 39.404 38.487 -0.037 0.000 1.191 240 N HN 0.360 nan 8.380 nan 0.000 0.497 241 A N 0.526 123.310 122.820 -0.059 0.000 1.972 241 A HA -0.180 4.160 4.320 0.033 0.000 0.219 241 A C 0.989 178.532 177.584 -0.069 0.000 1.169 241 A CA 1.700 53.706 52.037 -0.052 0.000 0.635 241 A CB -0.415 18.566 19.000 -0.031 0.000 0.810 241 A HN 0.761 nan 8.150 nan 0.000 0.446 242 D N -0.987 119.369 120.400 -0.074 0.000 2.352 242 D HA 0.064 4.724 4.640 0.033 0.000 0.236 242 D C 0.245 176.469 176.300 -0.127 0.000 1.148 242 D CA 0.395 54.347 54.000 -0.081 0.000 0.844 242 D CB -0.779 39.988 40.800 -0.054 0.000 0.933 242 D HN 0.569 nan 8.370 nan 0.000 0.507 243 E N -0.891 119.208 120.200 -0.167 0.000 2.971 243 E HA -0.215 4.155 4.350 0.033 0.000 0.278 243 E C -0.130 176.293 176.600 -0.294 0.000 1.009 243 E CA 1.010 57.267 56.400 -0.238 0.000 0.862 243 E CB -1.774 27.839 29.700 -0.145 0.000 1.436 243 E HN 0.708 nan 8.360 nan 0.000 0.434 244 T N -3.047 111.362 114.554 -0.242 0.000 2.849 244 T HA 0.517 4.887 4.350 0.033 0.000 0.276 244 T C 0.128 174.557 174.700 -0.452 0.000 0.971 244 T CA -0.628 61.369 62.100 -0.172 0.000 0.949 244 T CB 0.972 69.820 68.868 -0.035 0.000 1.093 244 T HN 0.248 nan 8.240 nan 0.000 0.545 245 W N -0.787 120.315 121.300 -0.330 0.000 2.736 245 W HA 0.634 5.313 4.660 0.032 0.000 0.355 245 W C -0.962 175.248 176.519 -0.514 0.000 1.102 245 W CA -1.086 55.990 57.345 -0.448 0.000 1.164 245 W CB 1.335 30.425 29.460 -0.616 0.000 1.422 245 W HN 0.768 nan 8.180 nan 0.000 0.572 246 Y N 2.431 122.789 120.300 0.098 0.000 2.425 246 Y HA 0.692 5.262 4.550 0.033 0.000 0.344 246 Y C -1.452 174.600 175.900 0.254 0.000 0.969 246 Y CA -1.301 56.907 58.100 0.181 0.000 1.052 246 Y CB 1.270 39.830 38.460 0.166 0.000 1.215 246 Y HN 0.356 nan 8.280 nan 0.000 0.451 247 L N 5.944 127.192 121.223 0.041 0.000 2.445 247 L HA 0.486 4.845 4.340 0.033 0.000 0.262 247 L C -1.681 175.001 176.870 -0.313 0.000 0.974 247 L CA -0.400 54.381 54.840 -0.098 0.000 0.822 247 L CB 2.368 44.280 42.059 -0.244 0.000 1.339 247 L HN 0.761 nan 8.230 nan 0.000 0.409 248 Q N 3.598 123.288 119.800 -0.183 0.000 2.348 248 Q HA 0.941 5.301 4.340 0.033 0.000 0.271 248 Q C -1.500 174.380 176.000 -0.199 0.000 1.067 248 Q CA -0.910 54.745 55.803 -0.247 0.000 0.839 248 Q CB 2.323 30.987 28.738 -0.124 0.000 1.354 248 Q HN 0.862 nan 8.270 nan 0.000 0.447 249 A N 1.647 124.352 122.820 -0.191 0.000 2.353 249 A HA 0.662 5.002 4.320 0.033 0.000 0.299 249 A C -0.523 177.132 177.584 0.118 0.000 1.089 249 A CA -0.513 51.481 52.037 -0.072 0.000 0.736 249 A CB 1.536 20.445 19.000 -0.151 0.000 1.195 249 A HN 0.813 nan 8.150 nan 0.000 0.447 250 T N -0.172 114.421 114.554 0.065 0.000 2.918 250 T HA 0.736 5.106 4.350 0.033 0.000 0.286 250 T C -0.758 173.818 174.700 -0.206 0.000 1.026 250 T CA -0.674 61.407 62.100 -0.031 0.000 1.031 250 T CB 1.380 70.197 68.868 -0.084 0.000 1.046 250 T HN 1.101 nan 8.240 nan 0.000 0.479 251 L N 1.536 122.455 121.223 -0.507 0.000 2.436 251 L HA 0.579 4.939 4.340 0.033 0.000 0.268 251 L C -1.595 174.966 176.870 -0.514 0.000 0.974 251 L CA -0.432 54.060 54.840 -0.580 0.000 0.826 251 L CB 2.081 43.649 42.059 -0.818 0.000 1.291 251 L HN 0.664 nan 8.230 nan 0.000 0.406 252 D N 3.971 124.140 120.400 -0.385 0.000 2.277 252 D HA 0.519 5.178 4.640 0.033 0.000 0.249 252 D C -0.360 175.802 176.300 -0.231 0.000 1.134 252 D CA 0.337 54.173 54.000 -0.272 0.000 0.863 252 D CB 1.661 42.335 40.800 -0.210 0.000 1.143 252 D HN 0.440 nan 8.370 nan 0.000 0.458 253 V N -0.683 119.105 119.914 -0.209 0.000 3.040 253 V HA 0.545 4.685 4.120 0.033 0.000 0.312 253 V C -0.112 175.889 176.094 -0.156 0.000 1.115 253 V CA -1.045 61.135 62.300 -0.200 0.000 0.998 253 V CB 2.255 33.882 31.823 -0.327 0.000 1.042 253 V HN 0.304 nan 8.190 nan 0.000 0.433 254 E N 1.818 121.885 120.200 -0.221 0.000 2.349 254 E HA 0.560 4.929 4.350 0.033 0.000 0.265 254 E C 0.358 176.788 176.600 -0.284 0.000 1.064 254 E CA -0.247 55.912 56.400 -0.401 0.000 0.886 254 E CB 1.553 31.033 29.700 -0.367 0.000 1.036 254 E HN 1.165 nan 8.360 nan 0.000 0.413 255 A N 1.645 124.298 122.820 -0.279 0.000 2.580 255 A HA 0.254 4.594 4.320 0.033 0.000 0.244 255 A C 1.298 178.801 177.584 -0.134 0.000 1.045 255 A CA 1.023 52.955 52.037 -0.174 0.000 0.761 255 A CB -0.728 18.190 19.000 -0.137 0.000 0.962 255 A HN 0.861 nan 8.150 nan 0.000 0.512 256 G N 1.816 110.556 108.800 -0.101 0.000 2.284 256 G HA2 -0.270 3.710 3.960 0.033 0.000 0.230 256 G HA3 -0.270 3.710 3.960 0.033 0.000 0.230 256 G C 0.784 175.643 174.900 -0.069 0.000 1.021 256 G CA 0.659 45.721 45.100 -0.064 0.000 0.619 256 G HN 0.738 nan 8.290 nan 0.000 0.510 257 E N 0.897 121.029 120.200 -0.114 0.000 2.274 257 E HA 0.039 4.408 4.350 0.033 0.000 0.194 257 E C 2.094 178.621 176.600 -0.120 0.000 0.996 257 E CA 1.120 57.455 56.400 -0.109 0.000 0.840 257 E CB -0.105 29.512 29.700 -0.139 0.000 0.772 257 E HN 0.717 nan 8.360 nan 0.000 0.491 258 E N 1.441 121.525 120.200 -0.193 0.000 2.070 258 E HA -0.137 4.233 4.350 0.033 0.000 0.197 258 E C 0.773 177.376 176.600 0.005 0.000 1.004 258 E CA 0.992 57.221 56.400 -0.285 0.000 0.805 258 E CB -0.249 29.108 29.700 -0.572 0.000 0.744 258 E HN 0.176 nan 8.360 nan 0.000 0.451 259 A N 0.486 123.363 122.820 0.095 0.000 2.553 259 A HA 0.344 4.684 4.320 0.033 0.000 0.258 259 A C 1.366 179.055 177.584 0.175 0.000 1.069 259 A CA 0.841 52.988 52.037 0.183 0.000 0.767 259 A CB -0.813 18.259 19.000 0.121 0.000 0.997 259 A HN 0.516 nan 8.150 nan 0.000 0.512 260 G N 1.462 110.422 108.800 0.267 0.000 2.175 260 G HA2 -0.187 3.793 3.960 0.033 0.000 0.244 260 G HA3 -0.187 3.793 3.960 0.033 0.000 0.244 260 G C 0.060 175.199 174.900 0.398 0.000 0.982 260 G CA 0.228 45.505 45.100 0.294 0.000 0.641 260 G HN 0.791 nan 8.290 nan 0.000 0.527 261 L N 0.611 122.046 121.223 0.353 0.000 2.379 261 L HA 0.795 5.155 4.340 0.033 0.000 0.269 261 L C 0.622 177.665 176.870 0.287 0.000 1.084 261 L CA -0.195 54.832 54.840 0.312 0.000 0.802 261 L CB 1.711 43.914 42.059 0.239 0.000 1.175 261 L HN 0.435 nan 8.230 nan 0.000 0.448 262 A N 1.046 123.884 122.820 0.030 0.000 2.556 262 A HA 0.535 4.875 4.320 0.033 0.000 0.294 262 A C -1.370 175.944 177.584 -0.450 0.000 1.091 262 A CA -0.504 51.302 52.037 -0.386 0.000 0.704 262 A CB 1.632 19.863 19.000 -1.282 0.000 1.300 262 A HN 0.744 nan 8.150 nan 0.000 0.406 263 c N 1.461 119.598 118.600 -0.772 0.000 2.330 263 c HA 0.780 5.370 4.570 0.033 0.000 0.344 263 c C 0.305 174.106 174.090 -0.481 0.000 1.273 263 c CA -0.381 55.352 56.329 -0.993 0.000 1.879 263 c CB -0.236 41.587 42.510 -1.145 0.000 2.376 263 c HN 0.849 nan 8.230 nan 0.000 0.534 264 R N 4.423 124.731 120.500 -0.320 0.000 2.494 264 R HA 0.717 5.077 4.340 0.033 0.000 0.305 264 R C -1.387 174.942 176.300 0.049 0.000 0.959 264 R CA -0.406 55.652 56.100 -0.070 0.000 0.864 264 R CB 1.789 32.149 30.300 0.100 0.000 1.159 264 R HN 0.703 nan 8.270 nan 0.000 0.446 265 V N 3.689 123.619 119.914 0.026 0.000 2.540 265 V HA 0.563 4.703 4.120 0.033 0.000 0.302 265 V C -1.342 174.796 176.094 0.073 0.000 1.035 265 V CA -0.670 61.670 62.300 0.067 0.000 0.873 265 V CB 1.807 33.581 31.823 -0.081 0.000 0.992 265 V HN 0.802 nan 8.190 nan 0.000 0.428 266 K N 4.646 125.123 120.400 0.129 0.000 2.221 266 K HA 0.687 5.026 4.320 0.033 0.000 0.258 266 K C -1.345 175.300 176.600 0.075 0.000 0.944 266 K CA -0.690 55.595 56.287 -0.004 0.000 0.823 266 K CB 1.938 34.304 32.500 -0.223 0.000 1.113 266 K HN 0.988 nan 8.250 nan 0.000 0.431 267 H N -0.495 118.542 119.070 -0.056 0.000 3.079 267 H HA 0.059 4.634 4.556 0.033 0.000 0.356 267 H C 0.586 175.907 175.328 -0.011 0.000 1.221 267 H CA -0.297 55.728 56.048 -0.038 0.000 1.185 267 H CB 1.498 31.235 29.762 -0.043 0.000 1.882 267 H HN 0.559 nan 8.280 nan 0.000 0.543 268 S N 1.506 116.882 115.700 -0.539 0.000 2.392 268 S HA -0.265 4.225 4.470 0.033 0.000 0.232 268 S C 1.922 176.491 174.600 -0.052 0.000 1.041 268 S CA 1.700 59.733 58.200 -0.279 0.000 1.026 268 S CB -0.710 62.305 63.200 -0.309 0.000 0.845 268 S HN 0.655 nan 8.310 nan 0.000 0.465 269 S N 1.740 117.534 115.700 0.157 0.000 2.481 269 S HA 0.184 4.673 4.470 0.033 0.000 0.231 269 S C 1.695 176.395 174.600 0.167 0.000 0.996 269 S CA 0.530 58.880 58.200 0.251 0.000 0.942 269 S CB -0.719 62.737 63.200 0.427 0.000 0.768 269 S HN 0.547 nan 8.310 nan 0.000 0.520 270 L N 0.969 122.280 121.223 0.146 0.000 2.418 270 L HA 0.239 4.599 4.340 0.033 0.000 0.218 270 L C 1.812 178.709 176.870 0.045 0.000 1.125 270 L CA 0.424 55.318 54.840 0.090 0.000 0.835 270 L CB -0.955 41.150 42.059 0.077 0.000 0.953 270 L HN 0.589 nan 8.230 nan 0.000 0.454 271 G N 0.170 108.987 108.800 0.029 0.000 2.221 271 G HA2 -0.211 3.768 3.960 0.033 0.000 0.265 271 G HA3 -0.211 3.768 3.960 0.033 0.000 0.265 271 G C 0.948 175.842 174.900 -0.011 0.000 1.041 271 G CA 0.356 45.461 45.100 0.007 0.000 0.807 271 G HN 0.653 nan 8.290 nan 0.000 0.502 272 G N -1.607 107.178 108.800 -0.026 0.000 2.179 272 G HA2 -0.249 3.731 3.960 0.033 0.000 0.260 272 G HA3 -0.249 3.731 3.960 0.033 0.000 0.260 272 G C 0.372 175.250 174.900 -0.038 0.000 0.977 272 G CA 1.136 46.208 45.100 -0.046 0.000 0.641 272 G HN 1.424 nan 8.290 nan 0.000 0.533 273 Q N 1.973 121.764 119.800 -0.014 0.000 2.566 273 Q HA 0.417 4.777 4.340 0.033 0.000 0.221 273 Q C -0.278 175.719 176.000 -0.005 0.000 1.195 273 Q CA -0.337 55.462 55.803 -0.006 0.000 0.967 273 Q CB 0.202 28.946 28.738 0.010 0.000 1.337 273 Q HN 0.427 nan 8.270 nan 0.000 0.553 274 D N 1.948 122.333 120.400 -0.026 0.000 2.423 274 D HA -0.014 4.646 4.640 0.033 0.000 0.238 274 D C 0.235 176.531 176.300 -0.006 0.000 1.142 274 D CA 0.138 54.122 54.000 -0.027 0.000 0.884 274 D CB 0.704 41.468 40.800 -0.060 0.000 1.199 274 D HN 0.384 nan 8.370 nan 0.000 0.438 275 I N 2.197 122.765 120.570 -0.004 0.000 2.471 275 I HA 0.131 4.321 4.170 0.033 0.000 0.286 275 I C 0.474 176.573 176.117 -0.030 0.000 1.079 275 I CA -0.002 61.294 61.300 -0.006 0.000 1.398 275 I CB -0.261 37.732 38.000 -0.012 0.000 1.403 275 I HN 0.172 nan 8.210 nan 0.000 0.530 276 I N 7.605 128.164 120.570 -0.018 0.000 2.439 276 I HA 0.364 4.554 4.170 0.033 0.000 0.285 276 I C -0.502 175.594 176.117 -0.035 0.000 1.021 276 I CA -0.238 61.028 61.300 -0.058 0.000 1.091 276 I CB 1.755 39.755 38.000 0.001 0.000 1.242 276 I HN 0.254 nan 8.210 nan 0.000 0.439 277 L N 6.558 127.707 121.223 -0.123 0.000 2.319 277 L HA 0.480 4.840 4.340 0.033 0.000 0.281 277 L C -1.116 175.711 176.870 -0.073 0.000 1.005 277 L CA -0.696 54.121 54.840 -0.039 0.000 0.828 277 L CB 1.389 43.425 42.059 -0.038 0.000 1.227 277 L HN 0.457 nan 8.230 nan 0.000 0.415 278 Y N 2.745 123.091 120.300 0.077 0.000 2.313 278 Y HA 0.130 4.700 4.550 0.033 0.000 0.332 278 Y C 0.406 176.427 175.900 0.201 0.000 1.071 278 Y CA 0.004 58.195 58.100 0.152 0.000 1.169 278 Y CB 1.276 39.804 38.460 0.114 0.000 1.192 278 Y HN 0.554 nan 8.280 nan 0.000 0.487 279 W N 0.000 121.480 121.300 0.300 0.000 2.388 279 W HA 0.000 4.680 4.660 0.033 0.000 0.303 279 W CA 0.000 57.506 57.345 0.269 0.000 1.226 279 W CB 0.000 29.622 29.460 0.269 0.000 1.126 279 W HN 0.000 nan 8.180 nan 0.000 0.535