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 1z5l_1_C DATA FIRST_RESID 7 DATA SEQUENCE NYTFRCLQMS SFANRSWSRT DSVVWLGDLQ THRWSNDSAT ISFTKPWSQG DATA SEQUENCE KLSNQQWEKL QHMFQVYRVS FTRDIQELVK MMSPKEDYPI EIQLSAGcEM DATA SEQUENCE YXXXXSESFL HVAFQGKYVV RFWGTSWQTV PGAPSWLDLP IKVLNADQGT DATA SEQUENCE SATVQMLLND TcPLFVRGLL EAGKSDLEKQ EKPVAWLSSV PXXXHGHRQL 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 0.000 175.401 175.510 -0.182 0.000 1.280 7 N CA 0.000 53.047 53.050 -0.006 0.000 0.885 7 N CB 0.000 38.447 38.487 -0.066 0.000 1.341 8 Y N 0.537 120.849 120.300 0.020 0.000 2.298 8 Y HA 0.415 4.964 4.550 -0.000 0.000 0.322 8 Y C -0.584 175.357 175.900 0.069 0.000 1.138 8 Y CA -0.519 57.613 58.100 0.054 0.000 1.127 8 Y CB 2.130 40.625 38.460 0.057 0.000 1.178 8 Y HN -0.096 nan 8.280 nan 0.000 0.428 9 T N 4.744 119.464 114.554 0.276 0.000 2.767 9 T HA 0.329 4.679 4.350 -0.000 0.000 0.284 9 T C -1.099 173.855 174.700 0.423 0.000 0.973 9 T CA -0.358 61.915 62.100 0.289 0.000 0.996 9 T CB 0.473 69.459 68.868 0.196 0.000 0.927 9 T HN 0.356 nan 8.240 nan 0.000 0.456 10 F N 5.298 125.423 119.950 0.292 0.000 2.415 10 F HA 0.591 5.118 4.527 -0.000 0.000 0.348 10 F C 0.239 176.245 175.800 0.343 0.000 1.119 10 F CA -1.136 57.043 58.000 0.298 0.000 1.069 10 F CB 0.706 39.839 39.000 0.222 0.000 1.124 10 F HN 0.469 nan 8.300 nan 0.000 0.472 11 R N 5.676 126.046 120.500 -0.215 0.000 2.533 11 R HA 0.577 4.916 4.340 -0.000 0.000 0.288 11 R C -2.078 174.092 176.300 -0.217 0.000 1.039 11 R CA -0.652 55.412 56.100 -0.060 0.000 0.909 11 R CB 0.361 30.874 30.300 0.355 0.000 1.195 11 R HN 0.657 nan 8.270 nan 0.000 0.438 12 C N 4.025 123.190 119.300 -0.226 0.000 2.307 12 C HA 0.507 4.966 4.460 -0.000 0.000 0.340 12 C C -0.453 174.560 174.990 0.038 0.000 1.275 12 C CA -0.683 58.259 59.018 -0.127 0.000 1.811 12 C CB 0.116 27.767 27.740 -0.148 0.000 2.372 12 C HN 0.595 nan 8.230 nan 0.000 0.531 13 L N 3.907 125.185 121.223 0.093 0.000 2.319 13 L HA 0.504 4.844 4.340 -0.000 0.000 0.281 13 L C -0.040 176.894 176.870 0.107 0.000 1.005 13 L CA 0.299 55.229 54.840 0.150 0.000 0.828 13 L CB 1.108 43.309 42.059 0.236 0.000 1.227 13 L HN 0.720 nan 8.230 nan 0.000 0.415 14 Q N 3.652 123.510 119.800 0.097 0.000 2.312 14 Q HA 0.738 5.078 4.340 -0.000 0.000 0.263 14 Q C -1.463 174.574 176.000 0.063 0.000 0.995 14 Q CA -0.650 55.182 55.803 0.048 0.000 0.853 14 Q CB 1.716 30.455 28.738 0.003 0.000 1.300 14 Q HN 0.611 nan 8.270 nan 0.000 0.448 15 M N 2.104 121.724 119.600 0.033 0.000 2.197 15 M HA 0.384 4.864 4.480 -0.000 0.000 0.301 15 M C -1.185 175.124 176.300 0.015 0.000 0.987 15 M CA -0.325 55.009 55.300 0.056 0.000 0.921 15 M CB 2.433 35.069 32.600 0.060 0.000 1.569 15 M HN 0.397 nan 8.290 nan 0.000 0.431 16 S N 1.313 117.060 115.700 0.078 0.000 2.502 16 S HA 0.681 5.151 4.470 -0.000 0.000 0.304 16 S C -0.753 173.860 174.600 0.023 0.000 1.097 16 S CA -0.833 57.378 58.200 0.018 0.000 1.045 16 S CB 1.720 65.056 63.200 0.227 0.000 1.019 16 S HN 0.613 nan 8.310 nan 0.000 0.481 17 S N 2.492 118.105 115.700 -0.145 0.000 2.478 17 S HA 0.614 5.084 4.470 -0.000 0.000 0.312 17 S C -1.174 173.343 174.600 -0.140 0.000 1.094 17 S CA -0.584 57.623 58.200 0.012 0.000 1.081 17 S CB 0.304 63.593 63.200 0.149 0.000 1.007 17 S HN 0.550 nan 8.310 nan 0.000 0.475 18 F N 1.636 121.738 119.950 0.255 0.000 2.382 18 F HA 0.519 5.045 4.527 -0.001 0.000 0.361 18 F C 0.979 176.940 175.800 0.268 0.000 1.109 18 F CA -0.865 57.304 58.000 0.282 0.000 1.031 18 F CB 1.181 40.363 39.000 0.304 0.000 1.234 18 F HN 0.736 nan 8.300 nan 0.000 0.445 19 A N 3.075 126.103 122.820 0.347 0.000 1.903 19 A HA 0.127 4.447 4.320 -0.000 0.000 0.213 19 A C 0.527 177.976 177.584 -0.226 0.000 1.185 19 A CA 1.279 53.356 52.037 0.067 0.000 0.628 19 A CB -0.315 18.582 19.000 -0.172 0.000 0.830 19 A HN 0.786 nan 8.150 nan 0.000 0.446 20 N N -3.793 114.712 118.700 -0.325 0.000 3.106 20 N HA 0.303 5.042 4.740 -0.000 0.000 0.253 20 N C -0.176 175.093 175.510 -0.401 0.000 1.506 20 N CA -0.721 51.898 53.050 -0.720 0.000 0.876 20 N CB 0.299 38.574 38.487 -0.354 0.000 1.452 20 N HN -0.060 nan 8.380 nan 0.000 0.542 21 R N -0.681 119.633 120.500 -0.310 0.000 2.211 21 R HA -0.075 4.265 4.340 -0.000 0.000 0.240 21 R C 0.183 176.500 176.300 0.029 0.000 1.144 21 R CA 1.782 57.859 56.100 -0.038 0.000 0.992 21 R CB -0.361 29.945 30.300 0.009 0.000 0.869 21 R HN 0.726 nan 8.270 nan 0.000 0.462 22 S N -2.473 113.245 115.700 0.031 0.000 2.835 22 S HA 0.206 4.676 4.470 -0.000 0.000 0.248 22 S C -1.067 173.623 174.600 0.149 0.000 1.070 22 S CA -0.970 57.271 58.200 0.069 0.000 1.090 22 S CB 0.020 63.248 63.200 0.045 0.000 0.978 22 S HN 0.389 nan 8.310 nan 0.000 0.510 23 W N 1.331 122.604 121.300 -0.046 0.000 3.089 23 W HA 0.656 5.316 4.660 -0.000 0.000 0.333 23 W C -1.516 174.963 176.519 -0.066 0.000 1.053 23 W CA 0.022 57.331 57.345 -0.060 0.000 1.257 23 W CB 1.469 30.884 29.460 -0.074 0.000 1.281 23 W HN 0.160 nan 8.180 nan 0.000 0.427 24 S N 3.986 119.446 115.700 -0.399 0.000 2.536 24 S HA 0.671 5.140 4.470 -0.000 0.000 0.271 24 S C -1.090 173.038 174.600 -0.787 0.000 1.134 24 S CA -1.022 56.866 58.200 -0.520 0.000 0.897 24 S CB 2.145 65.085 63.200 -0.434 0.000 1.094 24 S HN 0.520 nan 8.310 nan 0.000 0.473 25 R N -0.010 120.070 120.500 -0.701 0.000 2.744 25 R HA 0.843 5.183 4.340 -0.000 0.000 0.279 25 R C -1.124 174.938 176.300 -0.398 0.000 0.977 25 R CA -0.664 55.107 56.100 -0.548 0.000 0.906 25 R CB 1.829 31.817 30.300 -0.519 0.000 1.197 25 R HN 0.518 nan 8.270 nan 0.000 0.463 26 T N 0.353 114.696 114.554 -0.351 0.000 2.916 26 T HA 0.430 4.780 4.350 -0.000 0.000 0.298 26 T C -1.524 172.997 174.700 -0.298 0.000 1.031 26 T CA -0.656 61.271 62.100 -0.288 0.000 0.993 26 T CB 1.547 70.263 68.868 -0.254 0.000 1.045 26 T HN 0.702 nan 8.240 nan 0.000 0.454 27 D N 2.633 122.916 120.400 -0.194 0.000 2.819 27 D HA 0.556 5.196 4.640 -0.000 0.000 0.232 27 D C -0.954 175.311 176.300 -0.058 0.000 1.160 27 D CA -0.532 53.381 54.000 -0.145 0.000 0.858 27 D CB 2.516 43.265 40.800 -0.085 0.000 1.610 27 D HN 0.555 nan 8.370 nan 0.000 0.481 28 S N 0.319 116.019 115.700 0.000 0.000 2.568 28 S HA 0.654 5.124 4.470 -0.000 0.000 0.293 28 S C -0.933 173.704 174.600 0.061 0.000 1.089 28 S CA -0.766 57.470 58.200 0.060 0.000 0.945 28 S CB 2.711 65.981 63.200 0.116 0.000 1.077 28 S HN 0.295 nan 8.310 nan 0.000 0.485 29 V N 2.101 122.037 119.914 0.037 0.000 2.841 29 V HA 0.816 4.936 4.120 -0.000 0.000 0.310 29 V C -1.129 174.905 176.094 -0.101 0.000 1.090 29 V CA -0.584 61.683 62.300 -0.054 0.000 0.930 29 V CB 1.989 33.793 31.823 -0.031 0.000 1.014 29 V HN 0.793 nan 8.190 nan 0.000 0.425 30 V N 6.429 126.212 119.914 -0.218 0.000 2.604 30 V HA 0.808 4.928 4.120 -0.000 0.000 0.305 30 V C -1.757 174.132 176.094 -0.342 0.000 1.043 30 V CA -0.437 61.754 62.300 -0.183 0.000 0.888 30 V CB 2.007 33.786 31.823 -0.072 0.000 0.995 30 V HN 0.929 nan 8.190 nan 0.000 0.429 31 W N 5.283 126.572 121.300 -0.018 0.000 2.702 31 W HA 0.730 5.390 4.660 -0.000 0.000 0.331 31 W C -0.858 175.761 176.519 0.167 0.000 1.049 31 W CA -0.707 56.690 57.345 0.086 0.000 1.230 31 W CB 2.044 31.562 29.460 0.096 0.000 1.408 31 W HN 0.583 nan 8.180 nan 0.000 0.492 32 L N 3.793 125.341 121.223 0.542 0.000 2.319 32 L HA 0.812 5.152 4.340 -0.000 0.000 0.281 32 L C 0.693 177.892 176.870 0.549 0.000 1.005 32 L CA 0.603 55.787 54.840 0.573 0.000 0.828 32 L CB 0.659 43.056 42.059 0.564 0.000 1.227 32 L HN 0.792 nan 8.230 nan 0.000 0.415 33 G N 4.609 113.726 108.800 0.528 0.000 2.634 33 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.309 33 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.309 33 G C 0.193 175.344 174.900 0.419 0.000 1.265 33 G CA 0.691 46.070 45.100 0.466 0.000 0.998 33 G HN 1.056 nan 8.290 nan 0.000 0.551 34 D N 0.482 121.155 120.400 0.454 0.000 2.525 34 D HA 0.418 5.058 4.640 -0.000 0.000 0.229 34 D C 0.582 177.235 176.300 0.588 0.000 1.202 34 D CA -0.112 54.168 54.000 0.467 0.000 0.828 34 D CB -0.185 40.936 40.800 0.535 0.000 1.008 34 D HN 0.532 nan 8.370 nan 0.000 0.493 35 L N 0.258 121.849 121.223 0.614 0.000 2.346 35 L HA 0.379 4.719 4.340 -0.000 0.000 0.276 35 L C 0.084 177.169 176.870 0.359 0.000 1.006 35 L CA -1.037 54.085 54.840 0.470 0.000 0.817 35 L CB 2.531 44.822 42.059 0.387 0.000 1.272 35 L HN -0.041 nan 8.230 nan 0.000 0.421 36 Q N 0.914 120.705 119.800 -0.015 0.000 2.293 36 Q HA 0.098 4.437 4.340 -0.000 0.000 0.263 36 Q C 0.675 176.446 176.000 -0.383 0.000 1.002 36 Q CA 0.034 55.514 55.803 -0.537 0.000 0.910 36 Q CB 1.125 29.366 28.738 -0.829 0.000 1.185 36 Q HN 0.817 nan 8.270 nan 0.000 0.401 37 T N 0.119 114.472 114.554 -0.335 0.000 3.034 37 T HA 0.135 4.485 4.350 -0.000 0.000 0.248 37 T C 0.001 174.312 174.700 -0.649 0.000 1.040 37 T CA 0.336 62.144 62.100 -0.487 0.000 1.107 37 T CB 0.141 68.850 68.868 -0.265 0.000 0.932 37 T HN 0.658 nan 8.240 nan 0.000 0.474 38 H N -0.168 118.801 119.070 -0.169 0.000 2.946 38 H HA 0.806 5.362 4.556 -0.000 0.000 0.365 38 H C -0.779 174.462 175.328 -0.146 0.000 1.197 38 H CA -1.034 54.958 56.048 -0.093 0.000 1.131 38 H CB 1.671 31.444 29.762 0.018 0.000 1.849 38 H HN 0.106 nan 8.280 nan 0.000 0.555 39 R N 1.549 122.082 120.500 0.054 0.000 2.548 39 R HA 0.238 4.577 4.340 -0.000 0.000 0.280 39 R C -2.053 174.340 176.300 0.155 0.000 1.061 39 R CA -0.763 55.359 56.100 0.037 0.000 0.915 39 R CB 1.644 31.928 30.300 -0.026 0.000 1.210 39 R HN 0.682 nan 8.270 nan 0.000 0.442 40 W N 4.836 126.095 121.300 -0.069 0.000 2.517 40 W HA 0.301 4.961 4.660 -0.000 0.000 0.301 40 W C -0.709 175.769 176.519 -0.069 0.000 1.002 40 W CA -0.742 56.559 57.345 -0.072 0.000 1.415 40 W CB 1.199 30.606 29.460 -0.089 0.000 1.275 40 W HN 0.552 nan 8.180 nan 0.000 0.413 41 S N 2.263 117.992 115.700 0.049 0.000 2.617 41 S HA 0.131 4.601 4.470 -0.000 0.000 0.269 41 S C 1.022 175.452 174.600 -0.284 0.000 1.292 41 S CA -0.195 57.940 58.200 -0.110 0.000 1.010 41 S CB 1.640 64.811 63.200 -0.048 0.000 0.944 41 S HN 0.508 nan 8.310 nan 0.000 0.536 42 N N 1.536 120.059 118.700 -0.294 0.000 2.137 42 N HA -0.211 4.529 4.740 -0.000 0.000 0.190 42 N C 0.848 176.193 175.510 -0.274 0.000 1.017 42 N CA 2.154 54.993 53.050 -0.352 0.000 0.859 42 N CB -0.400 37.897 38.487 -0.317 0.000 1.002 42 N HN 0.862 nan 8.380 nan 0.000 0.428 43 D N -1.888 118.406 120.400 -0.176 0.000 2.349 43 D HA 0.083 4.723 4.640 -0.000 0.000 0.215 43 D C 0.162 176.430 176.300 -0.053 0.000 1.016 43 D CA 0.004 53.937 54.000 -0.111 0.000 0.870 43 D CB -0.026 40.723 40.800 -0.084 0.000 0.917 43 D HN 0.024 nan 8.370 nan 0.000 0.524 44 S N -0.618 115.068 115.700 -0.023 0.000 2.508 44 S HA 0.578 5.048 4.470 -0.000 0.000 0.284 44 S C 1.109 175.817 174.600 0.180 0.000 1.192 44 S CA -0.350 57.902 58.200 0.086 0.000 1.070 44 S CB 1.294 64.592 63.200 0.163 0.000 1.004 44 S HN 0.204 nan 8.310 nan 0.000 0.493 45 A N 3.606 126.530 122.820 0.173 0.000 2.016 45 A HA 0.206 4.526 4.320 -0.000 0.000 0.217 45 A C 1.145 178.921 177.584 0.319 0.000 1.162 45 A CA 1.161 53.325 52.037 0.212 0.000 0.662 45 A CB -0.674 18.389 19.000 0.105 0.000 0.812 45 A HN 0.887 nan 8.150 nan 0.000 0.450 46 T N -2.371 112.321 114.554 0.230 0.000 2.932 46 T HA 0.685 5.035 4.350 -0.000 0.000 0.289 46 T C -0.201 174.381 174.700 -0.196 0.000 1.039 46 T CA -0.735 61.362 62.100 -0.005 0.000 1.024 46 T CB 1.289 70.128 68.868 -0.048 0.000 1.090 46 T HN 0.128 nan 8.240 nan 0.000 0.496 47 I N 2.111 122.331 120.570 -0.583 0.000 2.529 47 I HA 0.261 4.431 4.170 -0.000 0.000 0.284 47 I C 0.375 176.320 176.117 -0.287 0.000 1.082 47 I CA -0.391 60.586 61.300 -0.538 0.000 1.406 47 I CB 0.984 38.679 38.000 -0.508 0.000 1.405 47 I HN 0.638 nan 8.210 nan 0.000 0.548 48 S N 5.946 121.544 115.700 -0.170 0.000 2.462 48 S HA 0.518 4.987 4.470 -0.000 0.000 0.294 48 S C -0.429 174.065 174.600 -0.176 0.000 1.144 48 S CA -0.655 57.414 58.200 -0.218 0.000 1.088 48 S CB 0.652 63.796 63.200 -0.092 0.000 1.009 48 S HN 0.197 nan 8.310 nan 0.000 0.484 49 F N 2.191 122.071 119.950 -0.117 0.000 2.456 49 F HA 0.253 4.779 4.527 -0.000 0.000 0.358 49 F C 1.913 177.522 175.800 -0.319 0.000 1.095 49 F CA -0.973 56.843 58.000 -0.306 0.000 1.216 49 F CB 0.201 38.989 39.000 -0.353 0.000 1.125 49 F HN 0.653 nan 8.300 nan 0.000 0.549 50 T N -1.131 113.277 114.554 -0.243 0.000 3.092 50 T HA 0.291 4.641 4.350 -0.000 0.000 0.258 50 T C 0.312 174.792 174.700 -0.368 0.000 1.031 50 T CA -0.298 61.641 62.100 -0.268 0.000 0.925 50 T CB 0.013 68.714 68.868 -0.279 0.000 1.036 50 T HN 0.234 nan 8.240 nan 0.000 0.544 51 K N 1.483 121.571 120.400 -0.520 0.000 2.508 51 K HA 0.390 4.710 4.320 -0.000 0.000 0.260 51 K C -2.448 173.788 176.600 -0.606 0.000 0.949 51 K CA -2.213 53.646 56.287 -0.713 0.000 0.834 51 K CB 2.241 33.855 32.500 -1.476 0.000 1.365 51 K HN -0.289 nan 8.250 nan 0.000 0.437 52 P HA -0.079 nan 4.420 nan 0.000 0.225 52 P C 0.492 177.621 177.300 -0.286 0.000 1.148 52 P CA 1.112 64.054 63.100 -0.262 0.000 0.779 52 P CB 0.108 31.761 31.700 -0.078 0.000 0.780 53 W N -1.609 119.527 121.300 -0.273 0.000 2.991 53 W HA 0.404 5.064 4.660 -0.001 0.000 0.391 53 W C 0.486 176.768 176.519 -0.395 0.000 1.054 53 W CA -0.339 56.822 57.345 -0.308 0.000 1.856 53 W CB -1.255 28.071 29.460 -0.223 0.000 1.132 53 W HN -0.199 nan 8.180 nan 0.000 0.601 54 S N 1.350 116.614 115.700 -0.726 0.000 2.399 54 S HA -0.282 4.187 4.470 -0.000 0.000 0.231 54 S C 1.740 176.065 174.600 -0.457 0.000 1.022 54 S CA 1.569 59.350 58.200 -0.697 0.000 0.983 54 S CB -0.323 62.322 63.200 -0.925 0.000 0.803 54 S HN 0.377 nan 8.310 nan 0.000 0.480 55 Q N 0.797 120.048 119.800 -0.915 0.000 2.500 55 Q HA 0.085 4.425 4.340 -0.000 0.000 0.213 55 Q C 1.320 177.255 176.000 -0.109 0.000 0.974 55 Q CA 0.458 55.865 55.803 -0.659 0.000 0.918 55 Q CB -0.384 27.823 28.738 -0.885 0.000 0.980 55 Q HN 0.546 nan 8.270 nan 0.000 0.505 56 G N 1.307 109.988 108.800 -0.199 0.000 2.582 56 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.288 56 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.288 56 G C 0.047 174.880 174.900 -0.111 0.000 1.247 56 G CA 0.240 45.206 45.100 -0.224 0.000 0.972 56 G HN 0.316 nan 8.290 nan 0.000 0.557 57 K N 0.545 120.892 120.400 -0.087 0.000 2.520 57 K HA 0.333 4.652 4.320 -0.000 0.000 0.205 57 K C 0.782 177.404 176.600 0.036 0.000 1.035 57 K CA 0.015 56.281 56.287 -0.035 0.000 1.188 57 K CB -0.241 32.229 32.500 -0.051 0.000 0.894 57 K HN 0.369 nan 8.250 nan 0.000 0.497 58 L N 1.452 122.736 121.223 0.101 0.000 2.343 58 L HA 0.184 4.524 4.340 -0.000 0.000 0.275 58 L C 0.958 177.908 176.870 0.134 0.000 1.056 58 L CA -0.494 54.447 54.840 0.169 0.000 0.804 58 L CB 1.379 43.636 42.059 0.331 0.000 1.203 58 L HN 0.066 nan 8.230 nan 0.000 0.440 59 S N 0.768 116.546 115.700 0.130 0.000 2.600 59 S HA 0.107 4.576 4.470 -0.000 0.000 0.265 59 S C 0.753 175.459 174.600 0.176 0.000 1.325 59 S CA -0.662 57.606 58.200 0.113 0.000 1.002 59 S CB 0.804 64.056 63.200 0.085 0.000 0.921 59 S HN 0.584 nan 8.310 nan 0.000 0.554 60 N N 1.227 120.018 118.700 0.151 0.000 2.084 60 N HA -0.108 4.632 4.740 -0.000 0.000 0.190 60 N C 1.901 177.532 175.510 0.202 0.000 1.030 60 N CA 1.672 54.845 53.050 0.206 0.000 0.849 60 N CB -0.643 37.929 38.487 0.143 0.000 1.012 60 N HN 0.719 nan 8.380 nan 0.000 0.423 61 Q N 0.278 120.151 119.800 0.121 0.000 2.096 61 Q HA -0.104 4.236 4.340 -0.000 0.000 0.204 61 Q C 1.772 177.817 176.000 0.074 0.000 0.982 61 Q CA 0.969 56.817 55.803 0.075 0.000 0.850 61 Q CB -0.084 28.681 28.738 0.046 0.000 0.901 61 Q HN 0.445 nan 8.270 nan 0.000 0.422 62 Q N -0.366 119.498 119.800 0.107 0.000 2.167 62 Q HA -0.163 4.177 4.340 -0.000 0.000 0.202 62 Q C 1.645 177.734 176.000 0.147 0.000 0.970 62 Q CA 0.905 56.771 55.803 0.104 0.000 0.855 62 Q CB -0.273 28.528 28.738 0.105 0.000 0.911 62 Q HN 0.585 nan 8.270 nan 0.000 0.438 63 W N 1.829 123.160 121.300 0.052 0.000 2.418 63 W HA -0.169 4.490 4.660 -0.001 0.000 0.319 63 W C 1.763 178.303 176.519 0.035 0.000 1.183 63 W CA 1.316 58.702 57.345 0.068 0.000 1.327 63 W CB -0.190 29.363 29.460 0.156 0.000 1.163 63 W HN 0.215 nan 8.180 nan 0.000 0.479 64 E N 0.753 120.899 120.200 -0.090 0.000 2.136 64 E HA -0.326 4.024 4.350 -0.000 0.000 0.202 64 E C 2.137 178.624 176.600 -0.188 0.000 1.019 64 E CA 2.265 58.564 56.400 -0.168 0.000 0.819 64 E CB -0.202 29.504 29.700 0.010 0.000 0.739 64 E HN 0.263 nan 8.360 nan 0.000 0.458 65 K N -0.101 120.222 120.400 -0.129 0.000 2.026 65 K HA -0.171 4.149 4.320 -0.000 0.000 0.208 65 K C 2.208 178.720 176.600 -0.146 0.000 1.048 65 K CA 1.141 57.362 56.287 -0.110 0.000 0.929 65 K CB -0.203 32.249 32.500 -0.080 0.000 0.713 65 K HN 0.108 nan 8.250 nan 0.000 0.439 66 L N 1.666 122.741 121.223 -0.246 0.000 2.046 66 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 66 L C 2.509 179.164 176.870 -0.359 0.000 1.077 66 L CA 1.700 56.353 54.840 -0.312 0.000 0.747 66 L CB -0.471 41.372 42.059 -0.360 0.000 0.896 66 L HN 0.211 nan 8.230 nan 0.000 0.432 67 Q N -1.692 117.749 119.800 -0.600 0.000 2.124 67 Q HA -0.287 4.053 4.340 -0.000 0.000 0.202 67 Q C 2.319 178.178 176.000 -0.236 0.000 0.977 67 Q CA 1.783 57.250 55.803 -0.560 0.000 0.850 67 Q CB -0.527 27.727 28.738 -0.807 0.000 0.901 67 Q HN 0.711 nan 8.270 nan 0.000 0.429 68 H N 0.206 119.130 119.070 -0.244 0.000 2.319 68 H HA -0.146 4.410 4.556 -0.000 0.000 0.299 68 H C 1.965 177.235 175.328 -0.097 0.000 1.092 68 H CA 1.972 57.941 56.048 -0.132 0.000 1.302 68 H CB -0.109 29.584 29.762 -0.115 0.000 1.373 68 H HN 0.389 nan 8.280 nan 0.000 0.497 69 M N -0.381 119.128 119.600 -0.151 0.000 2.106 69 M HA -0.224 4.256 4.480 -0.000 0.000 0.259 69 M C 2.192 178.342 176.300 -0.251 0.000 1.068 69 M CA 1.702 56.842 55.300 -0.266 0.000 1.100 69 M CB -0.354 31.999 32.600 -0.411 0.000 1.351 69 M HN 0.179 nan 8.290 nan 0.000 0.404 70 F N 0.254 120.137 119.950 -0.112 0.000 2.234 70 F HA -0.140 4.387 4.527 -0.000 0.000 0.296 70 F C 2.532 178.495 175.800 0.270 0.000 1.089 70 F CA 1.164 59.200 58.000 0.059 0.000 1.343 70 F CB -0.572 38.325 39.000 -0.172 0.000 1.040 70 F HN 0.173 nan 8.300 nan 0.000 0.498 71 Q N -0.368 119.586 119.800 0.256 0.000 2.084 71 Q HA -0.162 4.178 4.340 -0.000 0.000 0.202 71 Q C 2.383 178.462 176.000 0.132 0.000 0.978 71 Q CA 1.739 57.720 55.803 0.297 0.000 0.844 71 Q CB -0.572 28.231 28.738 0.108 0.000 0.898 71 Q HN 0.246 nan 8.270 nan 0.000 0.426 72 V N 0.257 120.151 119.914 -0.034 0.000 2.427 72 V HA -0.256 3.864 4.120 -0.000 0.000 0.248 72 V C 1.962 178.095 176.094 0.064 0.000 1.051 72 V CA 1.815 64.082 62.300 -0.055 0.000 1.048 72 V CB -0.588 31.124 31.823 -0.186 0.000 0.666 72 V HN 0.422 nan 8.190 nan 0.000 0.456 73 Y N 1.348 121.662 120.300 0.023 0.000 2.200 73 Y HA -0.219 4.330 4.550 -0.001 0.000 0.290 73 Y C 2.674 178.680 175.900 0.176 0.000 1.137 73 Y CA 2.098 60.254 58.100 0.092 0.000 1.163 73 Y CB -0.379 38.118 38.460 0.062 0.000 0.988 73 Y HN 0.069 nan 8.280 nan 0.000 0.518 74 R N 0.194 120.616 120.500 -0.130 0.000 2.083 74 R HA -0.174 4.166 4.340 -0.000 0.000 0.237 74 R C 2.457 178.658 176.300 -0.166 0.000 1.137 74 R CA 2.006 57.936 56.100 -0.284 0.000 0.951 74 R CB -0.827 29.354 30.300 -0.199 0.000 0.851 74 R HN 0.462 nan 8.270 nan 0.000 0.434 75 V N -0.011 119.860 119.914 -0.072 0.000 2.343 75 V HA -0.186 3.934 4.120 -0.000 0.000 0.247 75 V C 1.825 177.909 176.094 -0.017 0.000 1.051 75 V CA 2.482 64.757 62.300 -0.041 0.000 1.036 75 V CB -0.225 31.581 31.823 -0.028 0.000 0.654 75 V HN 0.367 nan 8.190 nan 0.000 0.451 76 S N 0.165 115.860 115.700 -0.008 0.000 2.368 76 S HA -0.166 4.304 4.470 -0.000 0.000 0.225 76 S C 1.652 176.264 174.600 0.020 0.000 1.030 76 S CA 1.973 60.185 58.200 0.019 0.000 0.999 76 S CB -0.656 62.583 63.200 0.064 0.000 0.844 76 S HN 0.826 nan 8.310 nan 0.000 0.459 77 F N 2.598 122.437 119.950 -0.186 0.000 2.134 77 F HA -0.161 4.366 4.527 -0.001 0.000 0.299 77 F C 2.385 178.170 175.800 -0.024 0.000 1.097 77 F CA 1.628 59.533 58.000 -0.157 0.000 1.264 77 F CB -0.922 37.821 39.000 -0.428 0.000 1.001 77 F HN 0.084 nan 8.300 nan 0.000 0.479 78 T N 1.633 116.256 114.554 0.114 0.000 2.708 78 T HA -0.231 4.119 4.350 -0.000 0.000 0.266 78 T C 1.882 176.604 174.700 0.037 0.000 1.037 78 T CA 1.963 64.153 62.100 0.149 0.000 1.146 78 T CB -0.379 68.559 68.868 0.118 0.000 0.865 78 T HN 0.444 nan 8.240 nan 0.000 0.435 79 R N 1.719 122.215 120.500 -0.008 0.000 2.073 79 R HA -0.093 4.247 4.340 -0.000 0.000 0.234 79 R C 1.816 178.069 176.300 -0.079 0.000 1.134 79 R CA 1.985 58.069 56.100 -0.026 0.000 0.952 79 R CB -0.654 29.637 30.300 -0.015 0.000 0.850 79 R HN 0.202 nan 8.270 nan 0.000 0.433 80 D N 1.018 121.344 120.400 -0.124 0.000 2.097 80 D HA -0.098 4.542 4.640 -0.000 0.000 0.195 80 D C 2.062 178.214 176.300 -0.247 0.000 0.989 80 D CA 1.132 55.034 54.000 -0.163 0.000 0.827 80 D CB -0.120 40.589 40.800 -0.152 0.000 0.966 80 D HN 0.180 nan 8.370 nan 0.000 0.456 81 I N 1.431 121.757 120.570 -0.407 0.000 2.208 81 I HA -0.233 3.937 4.170 -0.000 0.000 0.245 81 I C 2.296 178.181 176.117 -0.388 0.000 1.097 81 I CA 1.181 62.181 61.300 -0.500 0.000 1.363 81 I CB -1.115 36.376 38.000 -0.849 0.000 1.051 81 I HN 0.160 nan 8.210 nan 0.000 0.413 82 Q N 0.333 119.968 119.800 -0.274 0.000 2.124 82 Q HA -0.203 4.137 4.340 -0.000 0.000 0.202 82 Q C 2.072 178.023 176.000 -0.082 0.000 0.977 82 Q CA 1.259 56.985 55.803 -0.128 0.000 0.850 82 Q CB -0.127 28.606 28.738 -0.008 0.000 0.901 82 Q HN 0.613 nan 8.270 nan 0.000 0.429 83 E N 0.703 120.850 120.200 -0.089 0.000 2.028 83 E HA -0.093 4.257 4.350 -0.000 0.000 0.190 83 E C 2.173 178.732 176.600 -0.069 0.000 0.984 83 E CA 0.617 56.979 56.400 -0.064 0.000 0.800 83 E CB 0.007 29.673 29.700 -0.058 0.000 0.758 83 E HN 0.280 nan 8.360 nan 0.000 0.448 84 L N 0.710 121.874 121.223 -0.097 0.000 2.131 84 L HA -0.147 4.193 4.340 -0.000 0.000 0.210 84 L C 2.493 179.350 176.870 -0.021 0.000 1.092 84 L CA 0.426 55.225 54.840 -0.068 0.000 0.759 84 L CB -0.337 41.654 42.059 -0.113 0.000 0.903 84 L HN 0.049 nan 8.230 nan 0.000 0.435 85 V N 0.302 120.168 119.914 -0.080 0.000 2.469 85 V HA -0.300 3.819 4.120 -0.000 0.000 0.251 85 V C 2.428 178.431 176.094 -0.153 0.000 1.064 85 V CA 1.713 63.950 62.300 -0.105 0.000 1.066 85 V CB -0.457 31.270 31.823 -0.161 0.000 0.667 85 V HN 0.462 nan 8.190 nan 0.000 0.461 86 K N -0.503 119.840 120.400 -0.095 0.000 2.211 86 K HA -0.127 4.193 4.320 -0.000 0.000 0.204 86 K C 1.784 178.320 176.600 -0.107 0.000 1.047 86 K CA 1.398 57.630 56.287 -0.092 0.000 0.935 86 K CB -0.230 32.243 32.500 -0.046 0.000 0.728 86 K HN 0.454 nan 8.250 nan 0.000 0.452 87 M N 0.377 119.940 119.600 -0.061 0.000 2.659 87 M HA 0.054 4.534 4.480 -0.000 0.000 0.243 87 M C 0.733 176.988 176.300 -0.075 0.000 1.111 87 M CA 0.174 55.471 55.300 -0.006 0.000 1.070 87 M CB -0.085 32.570 32.600 0.092 0.000 1.525 87 M HN 0.185 nan 8.290 nan 0.000 0.517 88 M N 0.304 119.644 119.600 -0.433 0.000 2.252 88 M HA 0.005 4.485 4.480 -0.000 0.000 0.333 88 M C 0.840 176.681 176.300 -0.765 0.000 1.111 88 M CA 0.384 54.973 55.300 -1.186 0.000 1.140 88 M CB 0.820 32.718 32.600 -1.169 0.000 1.538 88 M HN 0.080 nan 8.290 nan 0.000 0.448 89 S N 3.622 118.735 115.700 -0.979 0.000 2.629 89 S HA 0.126 4.596 4.470 -0.000 0.000 0.250 89 S C -1.600 172.811 174.600 -0.314 0.000 1.318 89 S CA -0.785 57.164 58.200 -0.417 0.000 0.970 89 S CB -0.120 62.926 63.200 -0.255 0.000 0.996 89 S HN 0.664 nan 8.310 nan 0.000 0.563 90 P HA -0.220 nan 4.420 nan 0.000 0.251 90 P C -0.338 176.871 177.300 -0.152 0.000 0.764 90 P CA 1.914 64.937 63.100 -0.128 0.000 1.085 90 P CB -0.139 31.502 31.700 -0.098 0.000 0.796 91 K N -0.398 119.903 120.400 -0.164 0.000 2.258 91 K HA 0.278 4.598 4.320 -0.000 0.000 0.236 91 K C 0.288 176.741 176.600 -0.246 0.000 1.008 91 K CA -0.777 55.412 56.287 -0.162 0.000 0.869 91 K CB 0.949 33.377 32.500 -0.120 0.000 1.171 91 K HN 0.108 nan 8.250 nan 0.000 0.447 92 E N 2.257 122.317 120.200 -0.233 0.000 2.053 92 E HA -0.020 4.330 4.350 -0.000 0.000 0.297 92 E C -1.021 175.367 176.600 -0.353 0.000 1.173 92 E CA -0.194 56.010 56.400 -0.326 0.000 1.219 92 E CB -0.310 29.252 29.700 -0.230 0.000 1.103 92 E HN 0.278 nan 8.360 nan 0.000 0.476 93 D N 1.853 122.066 120.400 -0.311 0.000 2.350 93 D HA 0.101 4.741 4.640 -0.000 0.000 0.249 93 D C -0.056 176.089 176.300 -0.257 0.000 1.119 93 D CA 0.051 53.933 54.000 -0.197 0.000 0.886 93 D CB 0.571 41.303 40.800 -0.114 0.000 1.195 93 D HN 0.336 nan 8.370 nan 0.000 0.437 94 Y N 1.495 121.789 120.300 -0.010 0.000 2.986 94 Y HA 0.167 4.717 4.550 -0.000 0.000 0.509 94 Y C -1.210 174.695 175.900 0.009 0.000 1.480 94 Y CA -0.831 57.275 58.100 0.010 0.000 2.137 94 Y CB -0.676 37.796 38.460 0.021 0.000 1.765 94 Y HN 0.306 nan 8.280 nan 0.000 0.675 95 P HA -0.210 nan 4.420 nan 0.000 0.257 95 P C -1.269 176.139 177.300 0.179 0.000 1.092 95 P CA 1.306 64.536 63.100 0.217 0.000 0.756 95 P CB -0.163 31.591 31.700 0.089 0.000 0.669 96 I N 2.695 123.430 120.570 0.276 0.000 2.466 96 I HA 0.252 4.422 4.170 -0.000 0.000 0.289 96 I C 0.394 176.639 176.117 0.213 0.000 1.026 96 I CA -0.597 60.788 61.300 0.142 0.000 1.078 96 I CB 2.106 40.216 38.000 0.183 0.000 1.249 96 I HN 0.126 nan 8.210 nan 0.000 0.429 97 E N 6.381 126.591 120.200 0.017 0.000 2.165 97 E HA 0.601 4.950 4.350 -0.000 0.000 0.266 97 E C -1.212 175.459 176.600 0.117 0.000 0.889 97 E CA -0.270 56.187 56.400 0.094 0.000 0.756 97 E CB 1.542 31.260 29.700 0.030 0.000 1.131 97 E HN 0.357 nan 8.360 nan 0.000 0.411 98 I N 3.333 124.077 120.570 0.290 0.000 2.465 98 I HA 0.332 4.502 4.170 -0.000 0.000 0.291 98 I C -0.494 175.809 176.117 0.310 0.000 1.014 98 I CA -0.758 60.766 61.300 0.373 0.000 1.093 98 I CB 1.936 40.291 38.000 0.593 0.000 1.267 98 I HN 0.339 nan 8.210 nan 0.000 0.431 99 Q N 5.531 125.504 119.800 0.287 0.000 2.337 99 Q HA 0.642 4.982 4.340 -0.000 0.000 0.270 99 Q C -1.641 174.521 176.000 0.270 0.000 1.043 99 Q CA -0.811 55.133 55.803 0.237 0.000 0.794 99 Q CB 3.161 32.019 28.738 0.200 0.000 1.281 99 Q HN 0.368 nan 8.270 nan 0.000 0.446 100 L N 1.110 122.470 121.223 0.229 0.000 2.365 100 L HA 0.566 4.905 4.340 -0.000 0.000 0.273 100 L C -0.611 176.396 176.870 0.229 0.000 1.000 100 L CA -0.163 54.828 54.840 0.252 0.000 0.819 100 L CB 2.260 44.447 42.059 0.214 0.000 1.284 100 L HN 0.474 nan 8.230 nan 0.000 0.418 101 S N 2.149 118.021 115.700 0.286 0.000 2.707 101 S HA 0.917 5.387 4.470 -0.000 0.000 0.312 101 S C -0.921 173.838 174.600 0.265 0.000 1.116 101 S CA -0.277 58.115 58.200 0.319 0.000 1.078 101 S CB 0.806 64.248 63.200 0.403 0.000 0.997 101 S HN 0.778 nan 8.310 nan 0.000 0.477 102 A N 3.308 126.115 122.820 -0.021 0.000 2.401 102 A HA 1.046 5.365 4.320 -0.000 0.000 0.310 102 A C 0.466 177.606 177.584 -0.740 0.000 1.075 102 A CA -0.125 51.665 52.037 -0.413 0.000 0.746 102 A CB 1.348 20.252 19.000 -0.160 0.000 1.277 102 A HN 1.632 nan 8.150 nan 0.000 0.425 103 G N -0.964 107.163 108.800 -1.123 0.000 2.491 103 G HA2 0.523 4.482 3.960 -0.000 0.000 0.183 103 G HA3 0.523 4.482 3.960 -0.000 0.000 0.183 103 G C -0.687 173.984 174.900 -0.382 0.000 1.221 103 G CA 0.423 45.193 45.100 -0.550 0.000 0.996 103 G HN 2.408 nan 8.290 nan 0.000 0.474 104 c N -1.395 117.298 118.600 0.156 0.000 3.090 104 c HA 0.800 5.370 4.570 -0.000 0.000 0.347 104 c C -0.812 173.486 174.090 0.347 0.000 1.147 104 c CA -1.149 55.349 56.329 0.280 0.000 1.305 104 c CB 1.119 43.716 42.510 0.145 0.000 1.692 104 c HN 0.876 nan 8.230 nan 0.000 0.506 105 E N 2.643 122.967 120.200 0.206 0.000 2.146 105 E HA 0.448 4.798 4.350 -0.000 0.000 0.282 105 E C -0.244 176.085 176.600 -0.452 0.000 0.989 105 E CA -0.375 55.993 56.400 -0.053 0.000 0.799 105 E CB 1.041 30.656 29.700 -0.142 0.000 1.088 105 E HN 0.551 nan 8.360 nan 0.000 0.397 106 M N 2.823 122.248 119.600 -0.291 0.000 2.235 106 M HA 0.312 4.791 4.480 -0.000 0.000 0.351 106 M C -0.611 175.437 176.300 -0.421 0.000 1.178 106 M CA -0.081 55.052 55.300 -0.279 0.000 1.143 106 M CB -0.123 32.460 32.600 -0.029 0.000 1.530 106 M HN 0.470 nan 8.290 nan 0.000 0.461 113 E N 0.408 120.763 120.200 0.259 0.000 2.274 113 E HA 0.624 4.973 4.350 -0.000 0.000 0.269 113 E C -1.217 175.555 176.600 0.287 0.000 0.891 113 E CA -0.479 56.096 56.400 0.290 0.000 0.784 113 E CB 2.254 32.207 29.700 0.421 0.000 1.225 113 E HN 0.585 nan 8.360 nan 0.000 0.412 114 S N 2.016 117.855 115.700 0.232 0.000 2.687 114 S HA 0.744 5.214 4.470 -0.000 0.000 0.283 114 S C -0.843 173.937 174.600 0.299 0.000 1.170 114 S CA -0.645 57.674 58.200 0.197 0.000 1.008 114 S CB 0.462 63.696 63.200 0.057 0.000 1.026 114 S HN 0.445 nan 8.310 nan 0.000 0.541 115 F N -0.263 119.723 119.950 0.060 0.000 2.641 115 F HA 0.756 5.283 4.527 -0.000 0.000 0.308 115 F C -1.617 174.138 175.800 -0.075 0.000 1.105 115 F CA -1.170 56.803 58.000 -0.046 0.000 0.964 115 F CB 1.108 40.034 39.000 -0.123 0.000 1.294 115 F HN 0.423 nan 8.300 nan 0.000 0.442 116 L N 3.824 125.025 121.223 -0.037 0.000 2.568 116 L HA 0.500 4.840 4.340 -0.000 0.000 0.262 116 L C -1.724 175.281 176.870 0.225 0.000 0.980 116 L CA -0.178 54.698 54.840 0.060 0.000 0.882 116 L CB 1.229 43.342 42.059 0.090 0.000 1.198 116 L HN 0.963 nan 8.230 nan 0.000 0.425 117 H N 2.290 121.629 119.070 0.449 0.000 2.621 117 H HA 0.741 5.297 4.556 -0.000 0.000 0.360 117 H C -0.961 174.631 175.328 0.439 0.000 1.163 117 H CA -0.947 55.375 56.048 0.456 0.000 1.194 117 H CB 2.700 32.590 29.762 0.214 0.000 1.649 117 H HN 0.204 nan 8.280 nan 0.000 0.532 118 V N 1.539 121.849 119.914 0.659 0.000 2.638 118 V HA 0.636 4.756 4.120 -0.000 0.000 0.306 118 V C -0.549 175.824 176.094 0.466 0.000 1.052 118 V CA -0.763 61.834 62.300 0.494 0.000 0.885 118 V CB 1.569 33.650 31.823 0.429 0.000 0.999 118 V HN 0.920 nan 8.190 nan 0.000 0.424 119 A N 3.988 127.041 122.820 0.388 0.000 2.356 119 A HA 0.943 5.263 4.320 -0.000 0.000 0.323 119 A C -1.463 176.341 177.584 0.368 0.000 1.119 119 A CA -0.496 51.750 52.037 0.349 0.000 0.790 119 A CB 1.511 20.682 19.000 0.285 0.000 1.273 119 A HN 0.862 nan 8.150 nan 0.000 0.452 120 F N 1.342 121.397 119.950 0.175 0.000 2.518 120 F HA 0.440 4.967 4.527 -0.001 0.000 0.323 120 F C 0.269 176.163 175.800 0.157 0.000 1.129 120 F CA -0.196 57.907 58.000 0.171 0.000 0.920 120 F CB 1.640 40.729 39.000 0.148 0.000 1.160 120 F HN 0.695 nan 8.300 nan 0.000 0.440 121 Q N 4.180 123.799 119.800 -0.302 0.000 2.468 121 Q HA -0.210 4.130 4.340 -0.000 0.000 0.289 121 Q C 1.070 177.076 176.000 0.010 0.000 1.299 121 Q CA 1.303 57.000 55.803 -0.175 0.000 0.838 121 Q CB -2.020 26.618 28.738 -0.166 0.000 1.195 121 Q HN 1.557 nan 8.270 nan 0.000 0.456 122 G N -0.673 108.160 108.800 0.056 0.000 2.184 122 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.264 122 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.264 122 G C 0.087 175.061 174.900 0.123 0.000 0.975 122 G CA 0.823 45.976 45.100 0.089 0.000 0.642 122 G HN 0.367 nan 8.290 nan 0.000 0.536 123 K N -0.439 120.058 120.400 0.160 0.000 2.270 123 K HA 0.534 4.854 4.320 -0.000 0.000 0.255 123 K C -0.518 176.226 176.600 0.240 0.000 0.936 123 K CA -1.224 55.170 56.287 0.178 0.000 0.809 123 K CB 1.111 33.702 32.500 0.151 0.000 1.131 123 K HN 0.074 nan 8.250 nan 0.000 0.427 124 Y N 4.617 124.967 120.300 0.082 0.000 2.605 124 Y HA 0.077 4.626 4.550 -0.001 0.000 0.336 124 Y C 0.419 176.356 175.900 0.063 0.000 1.111 124 Y CA 0.142 58.285 58.100 0.071 0.000 1.422 124 Y CB 0.338 38.799 38.460 0.002 0.000 1.193 124 Y HN 0.362 nan 8.280 nan 0.000 0.526 125 V N 3.721 123.598 119.914 -0.061 0.000 3.473 125 V HA 0.404 4.524 4.120 -0.000 0.000 0.253 125 V C -0.142 175.820 176.094 -0.221 0.000 1.340 125 V CA 0.199 62.396 62.300 -0.172 0.000 1.103 125 V CB 0.138 31.927 31.823 -0.056 0.000 0.881 125 V HN 0.378 nan 8.190 nan 0.000 0.451 126 V N 2.062 121.940 119.914 -0.060 0.000 2.971 126 V HA 0.688 4.808 4.120 -0.000 0.000 0.309 126 V C -0.754 175.573 176.094 0.387 0.000 1.130 126 V CA -0.620 61.745 62.300 0.109 0.000 0.964 126 V CB 2.391 34.302 31.823 0.146 0.000 1.029 126 V HN 0.809 nan 8.190 nan 0.000 0.427 127 R N 2.746 123.514 120.500 0.447 0.000 2.725 127 R HA 0.600 4.940 4.340 -0.000 0.000 0.277 127 R C -1.933 174.704 176.300 0.561 0.000 0.987 127 R CA -0.595 55.877 56.100 0.620 0.000 0.901 127 R CB 2.074 32.734 30.300 0.601 0.000 1.207 127 R HN 0.523 nan 8.270 nan 0.000 0.463 128 F N 3.229 123.353 119.950 0.290 0.000 2.396 128 F HA 0.432 4.959 4.527 -0.000 0.000 0.343 128 F C -0.878 175.032 175.800 0.183 0.000 1.104 128 F CA -0.144 57.812 58.000 -0.073 0.000 1.161 128 F CB 1.080 39.742 39.000 -0.563 0.000 1.146 128 F HN 0.556 nan 8.300 nan 0.000 0.522 129 W N 8.528 129.581 121.300 -0.412 0.000 2.728 129 W HA 0.416 5.076 4.660 0.000 0.000 0.324 129 W C 0.143 176.507 176.519 -0.258 0.000 1.012 129 W CA -0.136 57.117 57.345 -0.153 0.000 1.279 129 W CB 1.366 30.801 29.460 -0.041 0.000 1.289 129 W HN 0.955 nan 8.180 nan 0.000 0.418 130 G N 3.036 111.506 108.800 -0.551 0.000 4.766 130 G HA2 -0.431 3.528 3.960 -0.000 0.000 0.314 130 G HA3 -0.431 3.528 3.960 -0.000 0.000 0.314 130 G C 0.734 175.491 174.900 -0.239 0.000 1.427 130 G CA 1.940 46.751 45.100 -0.482 0.000 1.024 130 G HN 1.126 nan 8.290 nan 0.000 0.754 131 T N -1.789 112.555 114.554 -0.351 0.000 3.058 131 T HA 0.623 4.973 4.350 -0.000 0.000 0.278 131 T C 0.476 174.894 174.700 -0.471 0.000 0.974 131 T CA 1.422 63.379 62.100 -0.239 0.000 0.893 131 T CB 0.079 68.879 68.868 -0.113 0.000 1.138 131 T HN 2.144 nan 8.240 nan 0.000 0.529 132 S N -0.700 114.451 115.700 -0.915 0.000 2.596 132 S HA 0.684 5.153 4.470 -0.000 0.000 0.270 132 S C -1.424 172.608 174.600 -0.947 0.000 1.155 132 S CA -1.309 56.418 58.200 -0.788 0.000 0.827 132 S CB 0.288 63.349 63.200 -0.231 0.000 1.130 132 S HN 0.399 nan 8.310 nan 0.000 0.467 133 W N 1.789 122.914 121.300 -0.293 0.000 2.170 133 W HA 0.523 5.183 4.660 -0.000 0.000 0.336 133 W C 0.562 177.056 176.519 -0.043 0.000 1.283 133 W CA 0.052 57.363 57.345 -0.056 0.000 1.224 133 W CB 0.445 29.962 29.460 0.095 0.000 1.132 133 W HN 0.856 nan 8.180 nan 0.000 0.571 134 Q N 0.180 120.127 119.800 0.244 0.000 2.353 134 Q HA 0.471 4.811 4.340 -0.000 0.000 0.275 134 Q C -0.553 175.487 176.000 0.067 0.000 1.029 134 Q CA -1.141 54.733 55.803 0.118 0.000 0.848 134 Q CB 1.414 30.197 28.738 0.075 0.000 1.390 134 Q HN 0.434 nan 8.270 nan 0.000 0.401 135 T N -0.962 113.582 114.554 -0.017 0.000 2.860 135 T HA 0.424 4.774 4.350 -0.000 0.000 0.299 135 T C 0.260 174.882 174.700 -0.130 0.000 1.045 135 T CA -0.554 61.488 62.100 -0.097 0.000 1.071 135 T CB 0.985 69.772 68.868 -0.136 0.000 0.985 135 T HN 0.398 nan 8.240 nan 0.000 0.537 136 V N 3.410 123.193 119.914 -0.218 0.000 2.713 136 V HA 0.397 4.517 4.120 -0.000 0.000 0.307 136 V C -2.030 173.948 176.094 -0.193 0.000 1.052 136 V CA -2.263 59.874 62.300 -0.272 0.000 0.967 136 V CB 1.309 32.787 31.823 -0.575 0.000 1.019 136 V HN 0.860 nan 8.190 nan 0.000 0.459 137 P HA 0.200 nan 4.420 nan 0.000 0.262 137 P C 0.770 178.017 177.300 -0.089 0.000 1.182 137 P CA 1.432 64.473 63.100 -0.098 0.000 0.761 137 P CB 0.362 32.017 31.700 -0.075 0.000 0.795 138 G N 1.989 110.748 108.800 -0.069 0.000 2.205 138 G HA2 -0.217 3.742 3.960 -0.000 0.000 0.261 138 G HA3 -0.217 3.742 3.960 -0.000 0.000 0.261 138 G C 0.507 175.372 174.900 -0.058 0.000 0.980 138 G CA -0.001 45.071 45.100 -0.048 0.000 0.632 138 G HN 0.864 nan 8.290 nan 0.000 0.533 139 A N 0.908 123.666 122.820 -0.104 0.000 2.520 139 A HA 0.569 4.889 4.320 -0.000 0.000 0.235 139 A C -1.168 176.337 177.584 -0.130 0.000 1.065 139 A CA -0.098 51.859 52.037 -0.133 0.000 0.764 139 A CB -0.084 18.796 19.000 -0.200 0.000 1.002 139 A HN 0.250 nan 8.150 nan 0.000 0.502 140 P HA 0.069 nan 4.420 nan 0.000 0.264 140 P C 0.778 177.936 177.300 -0.236 0.000 1.193 140 P CA 0.381 63.422 63.100 -0.098 0.000 0.763 140 P CB 0.676 32.367 31.700 -0.015 0.000 0.810 141 S N 2.354 118.011 115.700 -0.072 0.000 2.474 141 S HA -0.124 4.346 4.470 -0.000 0.000 0.235 141 S C 1.456 176.014 174.600 -0.069 0.000 0.997 141 S CA 0.174 58.328 58.200 -0.076 0.000 0.949 141 S CB -0.869 62.325 63.200 -0.010 0.000 0.766 141 S HN 0.733 nan 8.310 nan 0.000 0.517 142 W N 1.409 122.659 121.300 -0.084 0.000 2.721 142 W HA 0.211 4.871 4.660 -0.001 0.000 0.245 142 W C 0.865 177.307 176.519 -0.130 0.000 1.276 142 W CA -0.225 57.060 57.345 -0.100 0.000 1.342 142 W CB -0.683 28.712 29.460 -0.108 0.000 1.135 142 W HN 0.278 nan 8.180 nan 0.000 0.654 143 L N 1.095 121.790 121.223 -0.880 0.000 2.341 143 L HA -0.096 4.244 4.340 -0.000 0.000 0.214 143 L C 2.199 178.821 176.870 -0.414 0.000 1.115 143 L CA 0.868 55.164 54.840 -0.905 0.000 0.820 143 L CB -0.496 40.981 42.059 -0.969 0.000 0.944 143 L HN -0.232 nan 8.230 nan 0.000 0.452 144 D N 0.150 120.393 120.400 -0.262 0.000 2.116 144 D HA -0.233 4.407 4.640 -0.000 0.000 0.193 144 D C 2.015 178.258 176.300 -0.096 0.000 0.998 144 D CA 1.251 55.166 54.000 -0.143 0.000 0.836 144 D CB -0.074 40.671 40.800 -0.092 0.000 0.951 144 D HN 0.155 nan 8.370 nan 0.000 0.449 145 L N 0.903 122.083 121.223 -0.073 0.000 2.005 145 L HA -0.031 4.308 4.340 -0.000 0.000 0.207 145 L C -1.021 175.817 176.870 -0.053 0.000 1.072 145 L CA 1.719 56.536 54.840 -0.038 0.000 0.744 145 L CB -1.427 40.630 42.059 -0.004 0.000 0.895 145 L HN -0.052 nan 8.230 nan 0.000 0.433 146 P HA -0.227 nan 4.420 nan 0.000 0.217 146 P C 1.871 179.096 177.300 -0.125 0.000 1.158 146 P CA 2.360 65.394 63.100 -0.110 0.000 0.887 146 P CB -0.375 31.218 31.700 -0.178 0.000 0.792 147 I N -2.939 117.549 120.570 -0.136 0.000 2.676 147 I HA -0.033 4.137 4.170 -0.000 0.000 0.259 147 I C 2.065 178.180 176.117 -0.003 0.000 1.194 147 I CA 1.481 62.731 61.300 -0.084 0.000 1.473 147 I CB -0.791 37.172 38.000 -0.062 0.000 1.096 147 I HN -0.225 nan 8.210 nan 0.000 0.443 148 K N 1.260 121.653 120.400 -0.013 0.000 2.097 148 K HA -0.057 4.263 4.320 -0.000 0.000 0.205 148 K C 1.955 178.568 176.600 0.022 0.000 1.050 148 K CA 1.634 57.928 56.287 0.013 0.000 0.938 148 K CB -0.024 32.476 32.500 0.000 0.000 0.718 148 K HN 0.376 nan 8.250 nan 0.000 0.442 149 V N 1.606 121.519 119.914 -0.001 0.000 2.427 149 V HA -0.227 3.893 4.120 -0.000 0.000 0.248 149 V C 2.300 178.406 176.094 0.019 0.000 1.051 149 V CA 1.093 63.394 62.300 0.002 0.000 1.048 149 V CB -0.325 31.487 31.823 -0.019 0.000 0.666 149 V HN 0.269 nan 8.190 nan 0.000 0.456 150 L N 0.551 121.775 121.223 0.002 0.000 2.109 150 L HA -0.017 4.323 4.340 -0.000 0.000 0.207 150 L C 2.028 179.017 176.870 0.198 0.000 1.086 150 L CA 1.678 56.531 54.840 0.021 0.000 0.760 150 L CB -1.042 40.908 42.059 -0.182 0.000 0.910 150 L HN 0.318 nan 8.230 nan 0.000 0.437 151 N N -0.493 118.337 118.700 0.217 0.000 2.550 151 N HA -0.005 4.735 4.740 -0.000 0.000 0.186 151 N C 1.639 177.236 175.510 0.146 0.000 1.110 151 N CA 0.901 54.095 53.050 0.239 0.000 0.912 151 N CB 0.002 38.594 38.487 0.176 0.000 0.968 151 N HN 0.379 nan 8.380 nan 0.000 0.448 152 A N -0.088 122.797 122.820 0.109 0.000 2.067 152 A HA -0.057 4.263 4.320 -0.000 0.000 0.217 152 A C 0.824 178.460 177.584 0.088 0.000 1.156 152 A CA 0.317 52.401 52.037 0.078 0.000 0.683 152 A CB -0.026 19.006 19.000 0.053 0.000 0.808 152 A HN 0.047 nan 8.150 nan 0.000 0.455 153 D N 0.151 120.623 120.400 0.120 0.000 2.402 153 D HA 0.103 4.743 4.640 -0.000 0.000 0.235 153 D C 0.968 177.349 176.300 0.135 0.000 1.226 153 D CA 0.005 54.078 54.000 0.122 0.000 0.918 153 D CB 0.458 41.343 40.800 0.141 0.000 1.043 153 D HN 0.456 nan 8.370 nan 0.000 0.506 154 Q N 2.398 122.255 119.800 0.094 0.000 2.167 154 Q HA -0.074 4.265 4.340 -0.000 0.000 0.202 154 Q C 1.672 177.716 176.000 0.073 0.000 0.970 154 Q CA 1.280 57.131 55.803 0.080 0.000 0.855 154 Q CB 0.090 28.861 28.738 0.054 0.000 0.911 154 Q HN 0.636 nan 8.270 nan 0.000 0.438 155 G N -0.536 108.303 108.800 0.066 0.000 2.408 155 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.217 155 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.217 155 G C 1.337 176.269 174.900 0.053 0.000 1.150 155 G CA 1.158 46.287 45.100 0.049 0.000 0.776 155 G HN 0.309 nan 8.290 nan 0.000 0.542 156 T N 0.475 115.086 114.554 0.096 0.000 2.821 156 T HA -0.103 4.247 4.350 -0.000 0.000 0.267 156 T C 2.668 177.430 174.700 0.103 0.000 1.046 156 T CA 1.550 63.722 62.100 0.121 0.000 1.139 156 T CB -0.213 68.788 68.868 0.221 0.000 0.871 156 T HN 0.341 nan 8.240 nan 0.000 0.454 157 S N 0.956 116.746 115.700 0.150 0.000 2.368 157 S HA -0.036 4.433 4.470 -0.000 0.000 0.224 157 S C 2.374 177.010 174.600 0.059 0.000 1.029 157 S CA 1.279 59.583 58.200 0.173 0.000 0.988 157 S CB -0.439 62.880 63.200 0.200 0.000 0.838 157 S HN 0.503 nan 8.310 nan 0.000 0.462 158 A N 0.407 123.246 122.820 0.030 0.000 1.930 158 A HA -0.014 4.306 4.320 -0.000 0.000 0.217 158 A C 2.345 179.891 177.584 -0.064 0.000 1.175 158 A CA 2.088 54.120 52.037 -0.009 0.000 0.627 158 A CB -1.394 17.605 19.000 -0.002 0.000 0.815 158 A HN 0.590 nan 8.150 nan 0.000 0.443 159 T N -0.424 114.083 114.554 -0.078 0.000 2.777 159 T HA -0.092 4.258 4.350 -0.000 0.000 0.266 159 T C 1.891 176.461 174.700 -0.217 0.000 1.040 159 T CA 1.513 63.537 62.100 -0.127 0.000 1.141 159 T CB -0.372 68.431 68.868 -0.108 0.000 0.868 159 T HN 0.145 nan 8.240 nan 0.000 0.444 160 V N 1.722 121.452 119.914 -0.307 0.000 2.295 160 V HA -0.220 3.900 4.120 -0.000 0.000 0.246 160 V C 2.606 178.391 176.094 -0.515 0.000 1.049 160 V CA 1.693 63.657 62.300 -0.560 0.000 1.024 160 V CB -0.730 30.456 31.823 -1.063 0.000 0.648 160 V HN 0.517 nan 8.190 nan 0.000 0.447 161 Q N -0.911 118.676 119.800 -0.354 0.000 2.181 161 Q HA -0.251 4.088 4.340 -0.000 0.000 0.205 161 Q C 2.218 178.140 176.000 -0.130 0.000 0.980 161 Q CA 2.003 57.714 55.803 -0.154 0.000 0.862 161 Q CB -0.264 28.463 28.738 -0.020 0.000 0.905 161 Q HN 0.632 nan 8.270 nan 0.000 0.429 162 M N 0.339 119.859 119.600 -0.134 0.000 2.099 162 M HA -0.154 4.326 4.480 -0.000 0.000 0.262 162 M C 1.852 178.080 176.300 -0.119 0.000 1.067 162 M CA 1.400 56.636 55.300 -0.107 0.000 1.124 162 M CB 0.071 32.610 32.600 -0.103 0.000 1.353 162 M HN 0.233 nan 8.290 nan 0.000 0.410 163 L N 0.153 121.275 121.223 -0.168 0.000 2.083 163 L HA -0.243 4.096 4.340 -0.000 0.000 0.209 163 L C 2.262 179.062 176.870 -0.116 0.000 1.083 163 L CA 0.801 55.547 54.840 -0.155 0.000 0.752 163 L CB -0.662 41.269 42.059 -0.214 0.000 0.899 163 L HN 0.347 nan 8.230 nan 0.000 0.433 164 L N -0.468 120.667 121.223 -0.147 0.000 2.084 164 L HA -0.058 4.282 4.340 -0.000 0.000 0.202 164 L C 2.214 179.053 176.870 -0.052 0.000 1.074 164 L CA 1.474 56.251 54.840 -0.105 0.000 0.757 164 L CB -1.153 40.825 42.059 -0.135 0.000 0.918 164 L HN 0.211 nan 8.230 nan 0.000 0.444 165 N N -0.431 118.236 118.700 -0.055 0.000 2.244 165 N HA -0.108 4.632 4.740 -0.000 0.000 0.183 165 N C 0.988 176.487 175.510 -0.019 0.000 1.016 165 N CA 1.306 54.339 53.050 -0.029 0.000 0.866 165 N CB -0.003 38.464 38.487 -0.034 0.000 0.980 165 N HN 0.421 nan 8.380 nan 0.000 0.430 166 D N -1.574 118.809 120.400 -0.028 0.000 2.871 166 D HA 0.092 4.732 4.640 -0.000 0.000 0.291 166 D C 1.470 177.766 176.300 -0.007 0.000 1.150 166 D CA 0.618 54.609 54.000 -0.016 0.000 0.999 166 D CB -0.335 40.452 40.800 -0.022 0.000 1.452 166 D HN -0.005 nan 8.370 nan 0.000 0.465 167 T N 1.464 116.006 114.554 -0.020 0.000 2.652 167 T HA -0.180 4.169 4.350 -0.000 0.000 0.267 167 T C 2.144 176.864 174.700 0.034 0.000 1.039 167 T CA 1.368 63.465 62.100 -0.005 0.000 1.153 167 T CB -0.685 68.154 68.868 -0.048 0.000 0.863 167 T HN 0.217 nan 8.240 nan 0.000 0.428 168 c N 2.452 121.065 118.600 0.022 0.000 2.418 168 c HA -0.047 4.523 4.570 -0.000 0.000 0.280 168 c C -0.291 173.806 174.090 0.012 0.000 1.223 168 c CA 1.048 57.403 56.329 0.043 0.000 1.736 168 c CB -1.363 41.180 42.510 0.055 0.000 2.056 168 c HN 0.397 nan 8.230 nan 0.000 0.459 169 P HA -0.115 nan 4.420 nan 0.000 0.215 169 P C 1.862 179.152 177.300 -0.017 0.000 1.157 169 P CA 1.471 64.567 63.100 -0.008 0.000 0.868 169 P CB -0.401 31.305 31.700 0.010 0.000 0.788 170 L N -1.950 119.281 121.223 0.013 0.000 2.012 170 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 170 L C 2.388 179.278 176.870 0.034 0.000 1.073 170 L CA 1.721 56.573 54.840 0.020 0.000 0.748 170 L CB -0.955 41.127 42.059 0.038 0.000 0.891 170 L HN -0.171 nan 8.230 nan 0.000 0.431 171 F N -0.042 119.857 119.950 -0.085 0.000 2.095 171 F HA -0.226 4.301 4.527 -0.001 0.000 0.298 171 F C 2.086 177.780 175.800 -0.177 0.000 1.104 171 F CA 2.131 60.070 58.000 -0.101 0.000 1.232 171 F CB -0.533 38.409 39.000 -0.097 0.000 0.987 171 F HN -0.079 nan 8.300 nan 0.000 0.475 172 V N 0.880 120.618 119.914 -0.292 0.000 2.548 172 V HA -0.225 3.895 4.120 -0.000 0.000 0.249 172 V C 2.382 178.308 176.094 -0.279 0.000 1.055 172 V CA 1.796 63.846 62.300 -0.417 0.000 1.065 172 V CB -0.745 30.863 31.823 -0.360 0.000 0.681 172 V HN 0.270 nan 8.190 nan 0.000 0.462 173 R N 0.669 121.060 120.500 -0.181 0.000 2.091 173 R HA -0.136 4.204 4.340 -0.000 0.000 0.238 173 R C 2.487 178.676 176.300 -0.185 0.000 1.136 173 R CA 1.646 57.661 56.100 -0.141 0.000 0.959 173 R CB -0.831 29.418 30.300 -0.086 0.000 0.856 173 R HN 0.579 nan 8.270 nan 0.000 0.437 174 G N 1.028 109.694 108.800 -0.223 0.000 2.394 174 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.215 174 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.215 174 G C 1.476 176.195 174.900 -0.300 0.000 1.165 174 G CA 0.210 45.168 45.100 -0.236 0.000 0.784 174 G HN 0.101 nan 8.290 nan 0.000 0.535 175 L N -0.063 120.907 121.223 -0.421 0.000 2.046 175 L HA -0.006 4.334 4.340 -0.000 0.000 0.208 175 L C 2.878 179.554 176.870 -0.322 0.000 1.077 175 L CA 0.576 55.237 54.840 -0.298 0.000 0.747 175 L CB -0.344 41.566 42.059 -0.249 0.000 0.896 175 L HN 0.190 nan 8.230 nan 0.000 0.432 176 L N -0.572 120.449 121.223 -0.336 0.000 2.131 176 L HA -0.214 4.125 4.340 -0.000 0.000 0.210 176 L C 2.520 179.179 176.870 -0.353 0.000 1.092 176 L CA 1.241 55.848 54.840 -0.389 0.000 0.759 176 L CB -0.441 41.419 42.059 -0.332 0.000 0.903 176 L HN 0.328 nan 8.230 nan 0.000 0.435 177 E N 0.123 120.158 120.200 -0.275 0.000 2.016 177 E HA -0.160 4.190 4.350 -0.000 0.000 0.190 177 E C 2.372 178.810 176.600 -0.270 0.000 0.985 177 E CA 1.043 57.307 56.400 -0.225 0.000 0.802 177 E CB -0.243 29.360 29.700 -0.162 0.000 0.762 177 E HN 0.465 nan 8.360 nan 0.000 0.448 178 A N 1.429 124.087 122.820 -0.269 0.000 1.908 178 A HA -0.112 4.208 4.320 -0.000 0.000 0.218 178 A C 2.274 179.552 177.584 -0.509 0.000 1.181 178 A CA 1.775 53.664 52.037 -0.248 0.000 0.627 178 A CB -0.854 18.082 19.000 -0.106 0.000 0.818 178 A HN 0.331 nan 8.150 nan 0.000 0.445 179 G N -1.201 107.007 108.800 -0.986 0.000 3.448 179 G HA2 0.158 4.118 3.960 -0.000 0.000 0.261 179 G HA3 0.158 4.118 3.960 -0.000 0.000 0.261 179 G C 1.086 175.344 174.900 -1.071 0.000 1.173 179 G CA 0.531 44.433 45.100 -1.997 0.000 0.835 179 G HN 0.532 nan 8.290 nan 0.000 0.534 180 K N 1.427 121.460 120.400 -0.611 0.000 2.020 180 K HA -0.205 4.114 4.320 -0.000 0.000 0.212 180 K C 2.816 179.260 176.600 -0.260 0.000 1.050 180 K CA 2.010 58.080 56.287 -0.362 0.000 0.929 180 K CB -0.233 32.122 32.500 -0.242 0.000 0.714 180 K HN 0.393 nan 8.250 nan 0.000 0.443 181 S N 0.889 116.444 115.700 -0.241 0.000 2.359 181 S HA -0.218 4.252 4.470 -0.000 0.000 0.223 181 S C 1.596 176.137 174.600 -0.098 0.000 1.039 181 S CA 2.014 60.133 58.200 -0.134 0.000 1.042 181 S CB -0.658 62.479 63.200 -0.106 0.000 0.915 181 S HN 0.343 nan 8.310 nan 0.000 0.439 182 D N 1.398 121.704 120.400 -0.156 0.000 2.144 182 D HA 0.084 4.724 4.640 -0.000 0.000 0.200 182 D C 1.968 178.275 176.300 0.011 0.000 0.978 182 D CA 0.901 54.880 54.000 -0.035 0.000 0.833 182 D CB -0.381 40.492 40.800 0.122 0.000 0.961 182 D HN 0.382 nan 8.370 nan 0.000 0.470 183 L N 0.184 121.361 121.223 -0.076 0.000 2.046 183 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 183 L C 1.278 178.300 176.870 0.254 0.000 1.077 183 L CA 1.263 56.157 54.840 0.089 0.000 0.747 183 L CB -0.165 41.830 42.059 -0.107 0.000 0.896 183 L HN 0.016 nan 8.230 nan 0.000 0.432 184 E N -0.089 120.195 120.200 0.141 0.000 2.496 184 E HA 0.020 4.370 4.350 -0.000 0.000 0.200 184 E C 0.107 176.813 176.600 0.176 0.000 1.016 184 E CA -0.261 56.238 56.400 0.165 0.000 0.962 184 E CB 0.334 30.087 29.700 0.088 0.000 1.071 184 E HN 0.234 nan 8.360 nan 0.000 0.457 185 K N 1.366 121.888 120.400 0.203 0.000 2.414 185 K HA 0.025 4.345 4.320 -0.000 0.000 0.272 185 K C -0.284 176.503 176.600 0.311 0.000 0.993 185 K CA 0.356 56.752 56.287 0.182 0.000 0.964 185 K CB 0.721 33.278 32.500 0.096 0.000 0.925 185 K HN -0.108 nan 8.250 nan 0.000 0.487 186 Q N 2.205 122.152 119.800 0.245 0.000 2.321 186 Q HA 0.233 4.573 4.340 -0.000 0.000 0.270 186 Q C -1.227 174.940 176.000 0.279 0.000 1.032 186 Q CA -0.754 55.225 55.803 0.294 0.000 0.784 186 Q CB 2.240 31.099 28.738 0.203 0.000 1.264 186 Q HN 0.570 nan 8.270 nan 0.000 0.448 187 E N 1.960 122.382 120.200 0.369 0.000 2.176 187 E HA 0.295 4.645 4.350 -0.000 0.000 0.267 187 E C -1.007 175.757 176.600 0.273 0.000 0.893 187 E CA -0.514 56.058 56.400 0.285 0.000 0.761 187 E CB 1.208 31.078 29.700 0.283 0.000 1.133 187 E HN 0.210 nan 8.360 nan 0.000 0.409 188 K N 4.735 125.256 120.400 0.202 0.000 2.322 188 K HA 0.266 4.586 4.320 -0.000 0.000 0.283 188 K C -2.045 174.640 176.600 0.141 0.000 1.042 188 K CA -1.528 54.859 56.287 0.167 0.000 0.958 188 K CB 0.383 32.968 32.500 0.140 0.000 0.984 188 K HN 0.312 nan 8.250 nan 0.000 0.473 189 P HA 0.095 nan 4.420 nan 0.000 0.274 189 P C -0.629 176.755 177.300 0.139 0.000 1.246 189 P CA -0.398 62.793 63.100 0.152 0.000 0.795 189 P CB 0.803 32.496 31.700 -0.012 0.000 1.006 190 V N 0.276 120.303 119.914 0.189 0.000 2.686 190 V HA 0.621 4.741 4.120 -0.000 0.000 0.306 190 V C 0.040 176.290 176.094 0.259 0.000 1.065 190 V CA -0.711 61.716 62.300 0.210 0.000 0.894 190 V CB 1.668 33.634 31.823 0.238 0.000 1.004 190 V HN 0.841 nan 8.190 nan 0.000 0.424 191 A N 4.201 127.148 122.820 0.211 0.000 2.354 191 A HA 1.069 5.388 4.320 -0.000 0.000 0.321 191 A C -1.335 176.468 177.584 0.365 0.000 1.125 191 A CA -0.599 51.520 52.037 0.137 0.000 0.799 191 A CB 1.536 20.511 19.000 -0.042 0.000 1.293 191 A HN 1.482 nan 8.150 nan 0.000 0.452 192 W N 0.170 121.519 121.300 0.082 0.000 3.248 192 W HA 0.647 5.307 4.660 -0.000 0.000 0.311 192 W C -2.396 174.285 176.519 0.270 0.000 1.258 192 W CA -0.889 56.530 57.345 0.123 0.000 1.191 192 W CB 0.489 29.993 29.460 0.073 0.000 1.389 192 W HN 0.569 nan 8.180 nan 0.000 0.561 193 L N 3.591 125.083 121.223 0.448 0.000 2.322 193 L HA 0.898 5.238 4.340 -0.000 0.000 0.269 193 L C 0.362 177.622 176.870 0.650 0.000 1.012 193 L CA -0.928 54.229 54.840 0.528 0.000 0.815 193 L CB 1.834 44.290 42.059 0.661 0.000 1.295 193 L HN 0.752 nan 8.230 nan 0.000 0.438 194 S N -0.164 115.938 115.700 0.670 0.000 2.661 194 S HA 0.795 5.265 4.470 -0.000 0.000 0.268 194 S C -0.970 173.854 174.600 0.372 0.000 1.162 194 S CA -0.555 58.009 58.200 0.607 0.000 0.817 194 S CB 1.803 65.321 63.200 0.530 0.000 1.141 194 S HN 0.756 nan 8.310 nan 0.000 0.477 195 S N -0.582 115.296 115.700 0.298 0.000 2.618 195 S HA 0.842 5.312 4.470 -0.000 0.000 0.277 195 S C -1.553 173.099 174.600 0.085 0.000 1.138 195 S CA -0.785 57.438 58.200 0.038 0.000 0.844 195 S CB 1.414 64.592 63.200 -0.036 0.000 1.127 195 S HN 1.326 nan 8.310 nan 0.000 0.474 196 V N 2.765 122.682 119.914 0.004 0.000 2.525 196 V HA 0.538 4.658 4.120 -0.000 0.000 0.299 196 V C -2.228 173.870 176.094 0.008 0.000 1.034 196 V CA -1.772 60.544 62.300 0.027 0.000 0.863 196 V CB 1.576 33.410 31.823 0.019 0.000 0.999 196 V HN 0.906 nan 8.190 nan 0.000 0.423 202 G N 0.084 108.911 108.800 0.045 0.000 3.434 202 G HA2 0.107 4.066 3.960 -0.000 0.000 0.258 202 G HA3 0.107 4.066 3.960 -0.000 0.000 0.258 202 G C -0.273 174.527 174.900 -0.167 0.000 1.128 202 G CA -0.027 45.025 45.100 -0.080 0.000 0.792 202 G HN 0.339 nan 8.290 nan 0.000 0.539 203 H N 0.677 119.762 119.070 0.024 0.000 2.548 203 H HA 0.575 5.131 4.556 -0.000 0.000 0.331 203 H C 0.522 175.824 175.328 -0.043 0.000 1.093 203 H CA -0.159 55.871 56.048 -0.030 0.000 1.367 203 H CB 0.921 30.655 29.762 -0.047 0.000 1.455 203 H HN 0.302 nan 8.280 nan 0.000 0.519 204 R N 1.671 122.188 120.500 0.028 0.000 2.867 204 R HA 0.369 4.709 4.340 -0.000 0.000 0.268 204 R C -1.248 174.974 176.300 -0.130 0.000 1.014 204 R CA -1.304 54.769 56.100 -0.045 0.000 0.946 204 R CB 1.515 31.776 30.300 -0.065 0.000 1.208 204 R HN 0.646 nan 8.270 nan 0.000 0.477 205 Q N 1.484 121.194 119.800 -0.151 0.000 2.333 205 Q HA 0.451 4.790 4.340 -0.000 0.000 0.267 205 Q C -1.362 174.445 176.000 -0.323 0.000 1.012 205 Q CA -0.999 54.667 55.803 -0.228 0.000 0.824 205 Q CB 1.659 30.306 28.738 -0.151 0.000 1.290 205 Q HN 0.370 nan 8.270 nan 0.000 0.449 206 L N 3.207 124.113 121.223 -0.528 0.000 2.307 206 L HA 0.523 4.863 4.340 -0.000 0.000 0.282 206 L C -0.815 175.829 176.870 -0.377 0.000 1.051 206 L CA -0.582 53.853 54.840 -0.675 0.000 0.804 206 L CB 2.013 43.298 42.059 -1.289 0.000 1.197 206 L HN 0.665 nan 8.230 nan 0.000 0.431 207 V N 1.863 121.720 119.914 -0.095 0.000 2.444 207 V HA 0.360 4.480 4.120 -0.000 0.000 0.294 207 V C -0.458 175.658 176.094 0.037 0.000 1.022 207 V CA -0.735 61.533 62.300 -0.053 0.000 0.850 207 V CB 1.730 33.431 31.823 -0.202 0.000 0.992 207 V HN 0.863 nan 8.190 nan 0.000 0.426 208 c N 6.495 125.107 118.600 0.019 0.000 2.281 208 c HA 0.564 5.134 4.570 -0.000 0.000 0.325 208 c C 0.067 173.844 174.090 -0.522 0.000 1.282 208 c CA -0.327 55.881 56.329 -0.201 0.000 1.640 208 c CB -0.679 41.591 42.510 -0.400 0.000 2.288 208 c HN 0.932 nan 8.230 nan 0.000 0.507 209 H N 4.526 123.210 119.070 -0.644 0.000 2.467 209 H HA 0.517 5.073 4.556 -0.000 0.000 0.326 209 H C -0.693 174.052 175.328 -0.972 0.000 1.094 209 H CA -0.371 55.053 56.048 -1.041 0.000 1.253 209 H CB 1.581 30.192 29.762 -1.919 0.000 1.439 209 H HN 0.484 nan 8.280 nan 0.000 0.479 210 V N 2.648 122.170 119.914 -0.653 0.000 2.443 210 V HA 0.218 4.338 4.120 -0.000 0.000 0.293 210 V C 0.008 176.043 176.094 -0.100 0.000 1.021 210 V CA -0.557 61.563 62.300 -0.299 0.000 0.848 210 V CB 1.574 33.239 31.823 -0.264 0.000 0.998 210 V HN 0.734 nan 8.190 nan 0.000 0.424 211 S N 2.985 118.768 115.700 0.137 0.000 2.536 211 S HA 0.761 5.231 4.470 -0.000 0.000 0.287 211 S C 0.669 175.470 174.600 0.336 0.000 1.101 211 S CA 0.580 58.962 58.200 0.302 0.000 0.950 211 S CB 1.678 65.185 63.200 0.513 0.000 1.056 211 S HN 2.034 nan 8.310 nan 0.000 0.481 212 G N 2.439 111.377 108.800 0.230 0.000 2.157 212 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.239 212 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.239 212 G C -0.129 174.873 174.900 0.170 0.000 0.982 212 G CA 0.250 45.449 45.100 0.165 0.000 0.650 212 G HN 1.219 nan 8.290 nan 0.000 0.527 213 F N -0.460 119.567 119.950 0.128 0.000 2.371 213 F HA 0.846 5.373 4.527 -0.001 0.000 0.329 213 F C -0.093 175.897 175.800 0.316 0.000 1.107 213 F CA -2.365 55.641 58.000 0.010 0.000 1.137 213 F CB 0.759 39.506 39.000 -0.422 0.000 1.214 213 F HN 0.163 nan 8.300 nan 0.000 0.536 214 Y N 2.421 122.930 120.300 0.348 0.000 2.521 214 Y HA 0.454 5.004 4.550 -0.000 0.000 0.332 214 Y C -2.848 173.382 175.900 0.550 0.000 1.121 214 Y CA -2.436 55.924 58.100 0.433 0.000 1.037 214 Y CB 2.408 41.021 38.460 0.256 0.000 1.330 214 Y HN 0.522 nan 8.280 nan 0.000 0.452 215 P HA 0.154 nan 4.420 nan 0.000 0.277 215 P C -0.027 177.308 177.300 0.059 0.000 1.271 215 P CA -0.154 62.566 63.100 -0.634 0.000 0.795 215 P CB 1.357 32.701 31.700 -0.593 0.000 1.101 216 K N 0.578 120.884 120.400 -0.155 0.000 2.077 216 K HA -0.137 4.182 4.320 -0.000 0.000 0.213 216 K C -1.171 175.434 176.600 0.009 0.000 1.051 216 K CA 1.581 57.667 56.287 -0.336 0.000 0.929 216 K CB -1.929 29.980 32.500 -0.986 0.000 0.715 216 K HN 0.479 nan 8.250 nan 0.000 0.451 217 P HA -0.078 nan 4.420 nan 0.000 0.256 217 P C -1.208 176.209 177.300 0.195 0.000 1.173 217 P CA 0.472 63.598 63.100 0.044 0.000 0.768 217 P CB 0.993 32.663 31.700 -0.050 0.000 0.758 218 V N 5.303 125.345 119.914 0.213 0.000 3.087 218 V HA 0.668 4.788 4.120 -0.000 0.000 0.306 218 V C -1.946 174.211 176.094 0.105 0.000 1.187 218 V CA -0.844 61.520 62.300 0.107 0.000 0.999 218 V CB 2.344 33.989 31.823 -0.297 0.000 1.049 218 V HN 0.517 nan 8.190 nan 0.000 0.431 219 W N 5.032 126.261 121.300 -0.117 0.000 2.600 219 W HA 0.801 5.461 4.660 0.000 0.000 0.325 219 W C -1.567 174.845 176.519 -0.179 0.000 1.034 219 W CA -0.347 56.926 57.345 -0.120 0.000 1.226 219 W CB 1.874 31.280 29.460 -0.090 0.000 1.379 219 W HN 0.489 nan 8.180 nan 0.000 0.466 220 V N 7.734 127.369 119.914 -0.465 0.000 2.711 220 V HA 0.564 4.684 4.120 -0.000 0.000 0.304 220 V C -0.401 175.236 176.094 -0.762 0.000 1.097 220 V CA -0.941 61.075 62.300 -0.475 0.000 0.906 220 V CB 1.634 33.216 31.823 -0.403 0.000 1.015 220 V HN 0.543 nan 8.190 nan 0.000 0.427 221 M N 2.847 122.028 119.600 -0.698 0.000 2.465 221 M HA 0.415 4.895 4.480 -0.000 0.000 0.284 221 M C -1.746 174.311 176.300 -0.404 0.000 1.212 221 M CA -0.336 54.614 55.300 -0.584 0.000 0.910 221 M CB 2.641 34.787 32.600 -0.757 0.000 1.725 221 M HN 0.690 nan 8.290 nan 0.000 0.477 222 W N 3.383 124.551 121.300 -0.220 0.000 2.272 222 W HA 0.585 5.245 4.660 0.000 0.000 0.318 222 W C -0.147 176.321 176.519 -0.085 0.000 1.255 222 W CA -0.184 57.076 57.345 -0.141 0.000 1.200 222 W CB 0.808 30.172 29.460 -0.161 0.000 1.170 222 W HN 0.319 nan 8.180 nan 0.000 0.549 223 M N 3.146 122.858 119.600 0.186 0.000 2.518 223 M HA 0.361 4.841 4.480 -0.000 0.000 0.300 223 M C -0.697 175.698 176.300 0.159 0.000 1.175 223 M CA -1.115 54.267 55.300 0.137 0.000 0.890 223 M CB 2.360 35.020 32.600 0.100 0.000 1.710 223 M HN 0.452 nan 8.290 nan 0.000 0.453 224 R N 0.960 121.534 120.500 0.122 0.000 2.335 224 R HA 0.538 4.877 4.340 -0.000 0.000 0.302 224 R C 0.520 176.881 176.300 0.102 0.000 1.147 224 R CA 0.773 56.943 56.100 0.118 0.000 1.111 224 R CB 0.216 30.568 30.300 0.087 0.000 1.122 224 R HN 1.011 nan 8.270 nan 0.000 0.557 225 G N 3.037 111.908 108.800 0.120 0.000 2.523 225 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.271 225 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.271 225 G C 0.187 175.139 174.900 0.088 0.000 1.146 225 G CA 0.278 45.439 45.100 0.102 0.000 0.961 225 G HN 0.586 nan 8.290 nan 0.000 0.549 226 D N 1.458 121.899 120.400 0.068 0.000 2.328 226 D HA 0.172 4.811 4.640 -0.000 0.000 0.221 226 D C 0.857 177.196 176.300 0.064 0.000 1.072 226 D CA 0.416 54.451 54.000 0.058 0.000 0.850 226 D CB 0.185 41.008 40.800 0.039 0.000 0.922 226 D HN 0.296 nan 8.370 nan 0.000 0.516 227 Q N 1.272 121.114 119.800 0.068 0.000 2.349 227 Q HA 0.131 4.471 4.340 -0.000 0.000 0.254 227 Q C -0.245 175.802 176.000 0.078 0.000 0.980 227 Q CA -0.032 55.809 55.803 0.064 0.000 0.924 227 Q CB 1.069 29.838 28.738 0.052 0.000 1.209 227 Q HN 0.282 nan 8.270 nan 0.000 0.445 228 E N 2.196 122.447 120.200 0.085 0.000 2.384 228 E HA -0.001 4.349 4.350 -0.000 0.000 0.266 228 E C -0.330 176.293 176.600 0.038 0.000 1.012 228 E CA -0.079 56.370 56.400 0.083 0.000 0.901 228 E CB 0.684 30.445 29.700 0.102 0.000 0.967 228 E HN 0.215 nan 8.360 nan 0.000 0.435 229 Q N 3.522 123.339 119.800 0.027 0.000 2.406 229 Q HA 0.035 4.374 4.340 -0.000 0.000 0.242 229 Q C -0.106 175.855 176.000 -0.065 0.000 1.036 229 Q CA -0.131 55.667 55.803 -0.008 0.000 0.904 229 Q CB 0.503 29.245 28.738 0.007 0.000 1.244 229 Q HN 0.478 nan 8.270 nan 0.000 0.478 230 Q N -0.319 119.441 119.800 -0.068 0.000 2.364 230 Q HA 0.369 4.709 4.340 -0.000 0.000 0.267 230 Q C 0.466 176.370 176.000 -0.161 0.000 0.999 230 Q CA 0.496 56.240 55.803 -0.098 0.000 0.886 230 Q CB 0.519 29.223 28.738 -0.058 0.000 1.243 230 Q HN 0.776 nan 8.270 nan 0.000 0.415 231 G N 1.852 110.489 108.800 -0.272 0.000 2.195 231 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.224 231 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.224 231 G C 0.049 174.502 174.900 -0.745 0.000 0.990 231 G CA -0.003 44.804 45.100 -0.488 0.000 0.639 231 G HN 0.664 nan 8.290 nan 0.000 0.514 232 T N 3.185 117.472 114.554 -0.445 0.000 2.799 232 T HA 0.457 4.807 4.350 -0.000 0.000 0.296 232 T C -0.258 174.221 174.700 -0.368 0.000 0.947 232 T CA 0.191 62.111 62.100 -0.299 0.000 1.141 232 T CB 0.273 69.068 68.868 -0.122 0.000 0.891 232 T HN 0.310 nan 8.240 nan 0.000 0.533 233 H N 3.448 122.468 119.070 -0.084 0.000 2.504 233 H HA 0.363 4.919 4.556 -0.000 0.000 0.322 233 H C 0.430 175.691 175.328 -0.112 0.000 1.055 233 H CA -0.585 55.404 56.048 -0.098 0.000 1.231 233 H CB 0.890 30.596 29.762 -0.093 0.000 1.417 233 H HN 0.422 nan 8.280 nan 0.000 0.472 234 R N 1.256 121.745 120.500 -0.018 0.000 2.390 234 R HA 0.335 4.674 4.340 -0.000 0.000 0.291 234 R C 0.962 177.205 176.300 -0.096 0.000 1.070 234 R CA -0.315 55.717 56.100 -0.114 0.000 1.014 234 R CB 1.018 31.214 30.300 -0.173 0.000 1.007 234 R HN 0.717 nan 8.270 nan 0.000 0.466 235 G N 1.212 109.941 108.800 -0.119 0.000 2.508 235 G HA2 0.055 4.015 3.960 -0.000 0.000 0.278 235 G HA3 0.055 4.015 3.960 -0.000 0.000 0.278 235 G C -0.521 174.311 174.900 -0.115 0.000 1.389 235 G CA -0.527 44.526 45.100 -0.078 0.000 1.050 235 G HN 0.485 nan 8.290 nan 0.000 0.522 236 D N -0.793 119.582 120.400 -0.041 0.000 2.312 236 D HA 0.261 4.901 4.640 -0.000 0.000 0.248 236 D C -0.456 175.844 176.300 0.001 0.000 1.086 236 D CA 0.004 53.998 54.000 -0.009 0.000 0.948 236 D CB 1.142 41.981 40.800 0.066 0.000 1.162 236 D HN 0.034 nan 8.370 nan 0.000 0.446 237 F N 0.954 120.944 119.950 0.066 0.000 2.494 237 F HA 0.129 4.656 4.527 -0.000 0.000 0.369 237 F C 0.543 176.526 175.800 0.305 0.000 1.098 237 F CA -0.049 58.018 58.000 0.112 0.000 1.154 237 F CB 0.114 38.961 39.000 -0.256 0.000 1.103 237 F HN -0.090 nan 8.300 nan 0.000 0.549 238 L N 6.786 128.350 121.223 0.569 0.000 2.317 238 L HA 0.466 4.806 4.340 -0.000 0.000 0.281 238 L C -2.212 174.940 176.870 0.470 0.000 1.024 238 L CA -2.269 52.835 54.840 0.440 0.000 0.810 238 L CB 1.601 43.801 42.059 0.234 0.000 1.240 238 L HN 0.322 nan 8.230 nan 0.000 0.427 239 P HA 0.131 nan 4.420 nan 0.000 0.275 239 P C -1.157 176.112 177.300 -0.052 0.000 1.227 239 P CA -0.426 62.623 63.100 -0.085 0.000 0.781 239 P CB 0.979 32.602 31.700 -0.129 0.000 0.906 240 N N 0.914 119.536 118.700 -0.130 0.000 2.489 240 N HA 0.261 5.001 4.740 -0.000 0.000 0.284 240 N C 1.329 176.781 175.510 -0.096 0.000 1.158 240 N CA -0.463 52.553 53.050 -0.058 0.000 0.965 240 N CB 1.209 39.688 38.487 -0.013 0.000 1.195 240 N HN 0.350 nan 8.380 nan 0.000 0.506 241 A N 0.481 123.272 122.820 -0.048 0.000 2.067 241 A HA -0.149 4.171 4.320 -0.000 0.000 0.219 241 A C 0.713 178.261 177.584 -0.059 0.000 1.158 241 A CA 1.358 53.368 52.037 -0.045 0.000 0.661 241 A CB -0.298 18.688 19.000 -0.023 0.000 0.801 241 A HN 0.724 nan 8.150 nan 0.000 0.452 242 D N -0.917 119.444 120.400 -0.065 0.000 2.561 242 D HA 0.171 4.811 4.640 -0.000 0.000 0.232 242 D C 0.042 176.273 176.300 -0.115 0.000 1.198 242 D CA 0.134 54.092 54.000 -0.071 0.000 0.826 242 D CB -0.837 39.937 40.800 -0.044 0.000 0.992 242 D HN 0.543 nan 8.370 nan 0.000 0.490 243 E N -1.107 118.996 120.200 -0.160 0.000 2.971 243 E HA -0.206 4.144 4.350 -0.000 0.000 0.278 243 E C -0.179 176.234 176.600 -0.312 0.000 1.009 243 E CA 1.049 57.304 56.400 -0.241 0.000 0.862 243 E CB -2.233 27.342 29.700 -0.208 0.000 1.436 243 E HN 0.689 nan 8.360 nan 0.000 0.434 244 T N -3.136 111.257 114.554 -0.269 0.000 2.922 244 T HA 0.640 4.989 4.350 -0.000 0.000 0.281 244 T C -0.130 174.310 174.700 -0.434 0.000 1.005 244 T CA -0.792 61.180 62.100 -0.214 0.000 0.982 244 T CB 1.238 70.081 68.868 -0.042 0.000 1.158 244 T HN 0.246 nan 8.240 nan 0.000 0.566 245 W N -0.626 120.499 121.300 -0.291 0.000 2.719 245 W HA 0.645 5.304 4.660 -0.001 0.000 0.352 245 W C -1.021 175.309 176.519 -0.316 0.000 1.085 245 W CA -1.142 55.999 57.345 -0.340 0.000 1.187 245 W CB 1.403 30.542 29.460 -0.535 0.000 1.417 245 W HN 0.803 nan 8.180 nan 0.000 0.557 246 Y N 2.579 123.015 120.300 0.227 0.000 2.409 246 Y HA 0.736 5.286 4.550 -0.001 0.000 0.343 246 Y C -1.488 174.589 175.900 0.296 0.000 0.973 246 Y CA -1.289 56.968 58.100 0.261 0.000 1.064 246 Y CB 1.214 39.804 38.460 0.217 0.000 1.207 246 Y HN 0.406 nan 8.280 nan 0.000 0.452 247 L N 5.915 127.180 121.223 0.070 0.000 2.434 247 L HA 0.492 4.831 4.340 -0.000 0.000 0.260 247 L C -1.752 174.910 176.870 -0.348 0.000 0.983 247 L CA -0.355 54.444 54.840 -0.068 0.000 0.820 247 L CB 2.392 44.367 42.059 -0.141 0.000 1.361 247 L HN 0.781 nan 8.230 nan 0.000 0.410 248 Q N 3.462 123.125 119.800 -0.228 0.000 2.397 248 Q HA 0.931 5.270 4.340 -0.000 0.000 0.275 248 Q C -1.793 174.072 176.000 -0.226 0.000 1.090 248 Q CA -1.013 54.605 55.803 -0.308 0.000 0.809 248 Q CB 2.409 30.975 28.738 -0.287 0.000 1.362 248 Q HN 0.821 nan 8.270 nan 0.000 0.431 249 A N 1.497 124.188 122.820 -0.215 0.000 2.356 249 A HA 0.770 5.089 4.320 -0.000 0.000 0.310 249 A C -0.463 177.166 177.584 0.075 0.000 1.075 249 A CA -0.419 51.559 52.037 -0.098 0.000 0.746 249 A CB 1.753 20.657 19.000 -0.161 0.000 1.221 249 A HN 0.833 nan 8.150 nan 0.000 0.443 250 T N -0.593 113.983 114.554 0.036 0.000 2.942 250 T HA 0.785 5.135 4.350 -0.000 0.000 0.289 250 T C -0.817 173.761 174.700 -0.205 0.000 1.044 250 T CA -0.715 61.353 62.100 -0.054 0.000 1.023 250 T CB 1.455 70.275 68.868 -0.079 0.000 1.123 250 T HN 1.383 nan 8.240 nan 0.000 0.512 251 L N 0.786 121.737 121.223 -0.453 0.000 2.526 251 L HA 0.582 4.922 4.340 -0.000 0.000 0.263 251 L C -1.716 174.883 176.870 -0.451 0.000 0.943 251 L CA -0.351 54.178 54.840 -0.519 0.000 0.859 251 L CB 2.255 43.843 42.059 -0.786 0.000 1.313 251 L HN 0.796 nan 8.230 nan 0.000 0.406 252 D N 2.513 122.736 120.400 -0.295 0.000 2.308 252 D HA 0.576 5.216 4.640 -0.000 0.000 0.251 252 D C -0.767 175.410 176.300 -0.205 0.000 1.127 252 D CA 0.526 54.397 54.000 -0.215 0.000 0.876 252 D CB 1.272 41.985 40.800 -0.144 0.000 1.176 252 D HN 0.480 nan 8.370 nan 0.000 0.446 253 V N -0.387 119.427 119.914 -0.165 0.000 2.971 253 V HA 0.530 4.650 4.120 -0.000 0.000 0.309 253 V C -0.196 175.880 176.094 -0.030 0.000 1.130 253 V CA -1.062 61.159 62.300 -0.131 0.000 0.964 253 V CB 1.854 33.530 31.823 -0.246 0.000 1.029 253 V HN 0.408 nan 8.190 nan 0.000 0.427 254 E N 1.874 122.062 120.200 -0.021 0.000 2.392 254 E HA 0.565 4.915 4.350 -0.000 0.000 0.256 254 E C 0.372 176.908 176.600 -0.107 0.000 1.145 254 E CA -0.204 56.132 56.400 -0.107 0.000 0.929 254 E CB 1.154 30.791 29.700 -0.106 0.000 0.998 254 E HN 1.137 nan 8.360 nan 0.000 0.442 255 A N 1.303 124.048 122.820 -0.126 0.000 2.515 255 A HA 0.383 4.703 4.320 -0.000 0.000 0.263 255 A C 1.000 178.562 177.584 -0.036 0.000 1.096 255 A CA 0.667 52.666 52.037 -0.064 0.000 0.769 255 A CB -0.790 18.175 19.000 -0.057 0.000 1.040 255 A HN 0.792 nan 8.150 nan 0.000 0.505 256 G N 1.712 110.509 108.800 -0.005 0.000 2.165 256 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.226 256 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.226 256 G C 0.279 175.182 174.900 0.006 0.000 1.035 256 G CA 0.547 45.657 45.100 0.015 0.000 0.744 256 G HN 0.921 nan 8.290 nan 0.000 0.501 257 E N -1.049 119.143 120.200 -0.013 0.000 2.541 257 E HA 0.156 4.505 4.350 -0.000 0.000 0.219 257 E C 1.830 178.414 176.600 -0.026 0.000 0.922 257 E CA 0.532 56.916 56.400 -0.027 0.000 1.095 257 E CB 0.396 30.070 29.700 -0.043 0.000 1.112 257 E HN 0.516 nan 8.360 nan 0.000 0.516 258 E N 1.039 121.231 120.200 -0.014 0.000 2.110 258 E HA -0.029 4.321 4.350 -0.000 0.000 0.193 258 E C 0.641 177.370 176.600 0.215 0.000 0.988 258 E CA 0.856 57.261 56.400 0.009 0.000 0.804 258 E CB -0.052 29.701 29.700 0.088 0.000 0.745 258 E HN 0.197 nan 8.360 nan 0.000 0.458 259 A N 0.402 123.340 122.820 0.196 0.000 2.520 259 A HA 0.423 4.743 4.320 -0.000 0.000 0.245 259 A C 1.329 179.014 177.584 0.167 0.000 1.072 259 A CA 0.606 52.760 52.037 0.196 0.000 0.761 259 A CB -0.397 18.679 19.000 0.126 0.000 1.004 259 A HN 0.422 nan 8.150 nan 0.000 0.499 260 G N 1.089 110.008 108.800 0.199 0.000 2.175 260 G HA2 -0.181 3.778 3.960 -0.000 0.000 0.244 260 G HA3 -0.181 3.778 3.960 -0.000 0.000 0.244 260 G C -0.021 175.018 174.900 0.232 0.000 0.982 260 G CA 0.306 45.517 45.100 0.184 0.000 0.641 260 G HN 0.787 nan 8.290 nan 0.000 0.527 261 L N 0.540 121.940 121.223 0.295 0.000 2.343 261 L HA 0.834 5.174 4.340 -0.000 0.000 0.275 261 L C 0.536 177.675 176.870 0.449 0.000 1.056 261 L CA -0.252 54.797 54.840 0.347 0.000 0.804 261 L CB 1.867 44.099 42.059 0.288 0.000 1.203 261 L HN 0.426 nan 8.230 nan 0.000 0.440 262 A N 1.342 124.364 122.820 0.338 0.000 2.556 262 A HA 0.575 4.895 4.320 -0.000 0.000 0.294 262 A C -1.492 175.926 177.584 -0.276 0.000 1.091 262 A CA -0.483 51.575 52.037 0.036 0.000 0.704 262 A CB 1.717 20.609 19.000 -0.180 0.000 1.300 262 A HN 0.719 nan 8.150 nan 0.000 0.406 263 c N 1.195 119.417 118.600 -0.629 0.000 2.295 263 c HA 0.757 5.327 4.570 -0.000 0.000 0.331 263 c C 0.330 174.151 174.090 -0.447 0.000 1.280 263 c CA -0.366 55.449 56.329 -0.857 0.000 1.746 263 c CB -0.332 41.569 42.510 -1.016 0.000 2.328 263 c HN 0.808 nan 8.230 nan 0.000 0.521 264 R N 4.429 124.759 120.500 -0.284 0.000 2.288 264 R HA 0.607 4.947 4.340 -0.000 0.000 0.326 264 R C -0.978 175.344 176.300 0.037 0.000 0.959 264 R CA -0.278 55.781 56.100 -0.068 0.000 0.834 264 R CB 1.422 31.783 30.300 0.103 0.000 1.157 264 R HN 0.684 nan 8.270 nan 0.000 0.470 265 V N 4.530 124.431 119.914 -0.023 0.000 2.435 265 V HA 0.489 4.608 4.120 -0.000 0.000 0.290 265 V C -1.012 175.124 176.094 0.069 0.000 1.030 265 V CA -0.534 61.777 62.300 0.017 0.000 0.881 265 V CB 1.431 33.181 31.823 -0.122 0.000 0.983 265 V HN 0.728 nan 8.190 nan 0.000 0.445 266 K N 6.317 126.810 120.400 0.154 0.000 2.274 266 K HA 0.543 4.863 4.320 -0.000 0.000 0.262 266 K C -1.029 175.640 176.600 0.115 0.000 0.961 266 K CA -0.637 55.687 56.287 0.062 0.000 0.833 266 K CB 1.565 34.013 32.500 -0.086 0.000 1.102 266 K HN 0.899 nan 8.250 nan 0.000 0.436 267 H N 0.462 119.515 119.070 -0.028 0.000 3.012 267 H HA 0.065 4.620 4.556 -0.000 0.000 0.367 267 H C 0.475 175.810 175.328 0.011 0.000 1.211 267 H CA -0.283 55.759 56.048 -0.010 0.000 1.139 267 H CB 2.182 31.941 29.762 -0.004 0.000 1.838 267 H HN 0.689 nan 8.280 nan 0.000 0.550 268 S N 1.274 116.634 115.700 -0.567 0.000 2.447 268 S HA -0.181 4.289 4.470 -0.000 0.000 0.233 268 S C 1.801 176.356 174.600 -0.074 0.000 1.006 268 S CA 1.275 59.305 58.200 -0.283 0.000 0.957 268 S CB -0.325 62.690 63.200 -0.309 0.000 0.773 268 S HN 0.562 nan 8.310 nan 0.000 0.507 269 S N 2.080 117.844 115.700 0.107 0.000 2.453 269 S HA 0.154 4.624 4.470 -0.000 0.000 0.231 269 S C 1.579 176.272 174.600 0.156 0.000 1.005 269 S CA 0.435 58.773 58.200 0.229 0.000 0.949 269 S CB -0.781 62.674 63.200 0.424 0.000 0.774 269 S HN 0.546 nan 8.310 nan 0.000 0.510 270 L N 1.477 122.783 121.223 0.138 0.000 2.599 270 L HA 0.320 4.660 4.340 -0.000 0.000 0.230 270 L C 1.752 178.651 176.870 0.048 0.000 1.141 270 L CA 0.178 55.072 54.840 0.090 0.000 0.877 270 L CB -1.296 40.811 42.059 0.081 0.000 1.009 270 L HN 0.603 nan 8.230 nan 0.000 0.447 271 G N 0.660 109.480 108.800 0.034 0.000 2.528 271 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.262 271 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.262 271 G C 0.639 175.536 174.900 -0.006 0.000 1.200 271 G CA -0.175 44.931 45.100 0.011 0.000 0.951 271 G HN 0.341 nan 8.290 nan 0.000 0.566 272 G N -0.471 108.322 108.800 -0.013 0.000 3.371 272 G HA2 0.411 4.371 3.960 -0.000 0.000 0.248 272 G HA3 0.411 4.371 3.960 -0.000 0.000 0.248 272 G C 0.678 175.563 174.900 -0.025 0.000 1.161 272 G CA 1.017 46.099 45.100 -0.030 0.000 0.796 272 G HN 0.634 nan 8.290 nan 0.000 0.539 273 Q N 1.617 121.413 119.800 -0.006 0.000 2.844 273 Q HA 0.237 4.577 4.340 -0.000 0.000 0.235 273 Q C -0.544 175.456 176.000 -0.001 0.000 1.336 273 Q CA -0.345 55.459 55.803 0.001 0.000 1.026 273 Q CB -0.120 28.624 28.738 0.010 0.000 1.513 273 Q HN 0.217 nan 8.270 nan 0.000 0.577 274 D N 1.084 121.471 120.400 -0.021 0.000 2.443 274 D HA -0.027 4.612 4.640 -0.000 0.000 0.234 274 D C -0.234 176.054 176.300 -0.020 0.000 1.172 274 D CA 0.653 54.636 54.000 -0.028 0.000 0.878 274 D CB 0.643 41.409 40.800 -0.057 0.000 1.204 274 D HN 0.465 nan 8.370 nan 0.000 0.453 275 I N 2.872 123.426 120.570 -0.026 0.000 2.315 275 I HA 0.252 4.422 4.170 -0.000 0.000 0.291 275 I C -0.157 175.899 176.117 -0.102 0.000 1.006 275 I CA -0.365 60.908 61.300 -0.044 0.000 1.265 275 I CB 0.491 38.470 38.000 -0.035 0.000 1.387 275 I HN 0.094 nan 8.210 nan 0.000 0.475 276 I N 7.650 128.139 120.570 -0.135 0.000 2.418 276 I HA 0.420 4.590 4.170 -0.000 0.000 0.287 276 I C -0.712 175.156 176.117 -0.415 0.000 1.008 276 I CA -0.502 60.620 61.300 -0.296 0.000 1.104 276 I CB 1.645 39.457 38.000 -0.313 0.000 1.264 276 I HN 0.346 nan 8.210 nan 0.000 0.438 277 L N 6.604 127.562 121.223 -0.442 0.000 2.356 277 L HA 0.487 4.826 4.340 -0.000 0.000 0.277 277 L C -1.145 175.533 176.870 -0.320 0.000 0.996 277 L CA -0.727 53.938 54.840 -0.291 0.000 0.822 277 L CB 1.369 43.366 42.059 -0.102 0.000 1.256 277 L HN 0.415 nan 8.230 nan 0.000 0.413 278 Y N 1.890 122.248 120.300 0.096 0.000 2.327 278 Y HA 0.165 4.715 4.550 -0.000 0.000 0.336 278 Y C 0.343 176.377 175.900 0.223 0.000 1.035 278 Y CA -0.321 57.873 58.100 0.156 0.000 1.165 278 Y CB 0.883 39.404 38.460 0.102 0.000 1.181 278 Y HN 0.574 nan 8.280 nan 0.000 0.494 279 W N 0.000 121.478 121.300 0.296 0.000 2.388 279 W HA 0.000 4.660 4.660 0.000 0.000 0.303 279 W CA 0.000 57.502 57.345 0.262 0.000 1.226 279 W CB 0.000 29.633 29.460 0.289 0.000 1.126 279 W HN 0.000 nan 8.180 nan 0.000 0.535