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 3nh4_1_A DATA FIRST_RESID 7 DATA SEQUENCE SREPLLRVAV TGGTHGNEMC GVYLARYWLQ NPGELQRPSF SAMPVLANPA DATA SEQUENCE ATAACCRYLD RDLNRSCTLT FLGSTATPDD PYEVKRAREL NQLLGPKGTG DATA SEQUENCE QAFDFTLDLH NTTANTGVCL ISESNISFNL HLCHYLQRQN PGMPCRLFLY DATA SEQUENCE EPAGTETFSV ESISKNGICL EMGPQPQGVL RADLFSRMRA LVASILDFIE DATA SEQUENCE LFNQGMDLPA FEMDIYRNLG SVDFPRTADG DLAGTVHPQL QDHDFEPLRP DATA SEQUENCE GEPIFKLFSG EDVLYEGDSI VYPVFINEAA YYEKHVAFLK SEKIRVTVPA DATA SEQUENCE LLR 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 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.570 174.600 -0.050 0.000 1.055 7 S CA 0.000 58.176 58.200 -0.041 0.000 1.107 7 S CB 0.000 63.181 63.200 -0.032 0.000 0.593 8 R N 2.760 123.205 120.500 -0.092 0.000 2.522 8 R HA 0.171 4.460 4.340 -0.085 0.000 0.284 8 R C -0.421 175.811 176.300 -0.114 0.000 1.032 8 R CA 0.288 56.309 56.100 -0.130 0.000 1.049 8 R CB 0.373 30.484 30.300 -0.314 0.000 0.956 8 R HN 0.633 nan 8.270 nan 0.000 0.422 9 E N 6.163 126.339 120.200 -0.040 0.000 2.146 9 E HA 0.249 4.548 4.350 -0.085 0.000 0.282 9 E C -2.175 174.432 176.600 0.011 0.000 0.989 9 E CA -2.059 54.326 56.400 -0.024 0.000 0.799 9 E CB 1.395 31.093 29.700 -0.003 0.000 1.088 9 E HN 0.510 nan 8.360 nan 0.000 0.397 10 P HA 0.043 nan 4.420 nan 0.000 0.272 10 P C -0.695 176.595 177.300 -0.016 0.000 1.230 10 P CA -0.181 62.912 63.100 -0.012 0.000 0.788 10 P CB 0.573 32.238 31.700 -0.057 0.000 0.949 11 L N 2.725 123.911 121.223 -0.062 0.000 2.282 11 L HA 0.255 4.544 4.340 -0.085 0.000 0.287 11 L C 1.103 177.770 176.870 -0.339 0.000 1.075 11 L CA -0.116 54.585 54.840 -0.232 0.000 0.839 11 L CB -0.120 41.717 42.059 -0.370 0.000 1.219 11 L HN 0.351 nan 8.230 nan 0.000 0.434 12 L N 2.148 123.239 121.223 -0.220 0.000 2.537 12 L HA 0.239 4.528 4.340 -0.085 0.000 0.224 12 L C 0.811 177.581 176.870 -0.167 0.000 1.065 12 L CA 0.073 54.826 54.840 -0.145 0.000 0.860 12 L CB 0.111 42.123 42.059 -0.079 0.000 1.086 12 L HN 0.529 nan 8.230 nan 0.000 0.482 13 R N 1.072 121.383 120.500 -0.314 0.000 2.278 13 R HA 0.517 4.806 4.340 -0.085 0.000 0.322 13 R C -1.240 174.794 176.300 -0.442 0.000 1.058 13 R CA -0.195 55.515 56.100 -0.650 0.000 0.991 13 R CB 1.683 31.325 30.300 -1.098 0.000 1.140 13 R HN -0.125 nan 8.270 nan 0.000 0.518 14 V N 1.745 121.659 119.914 -0.001 0.000 2.656 14 V HA 0.721 4.791 4.120 -0.085 0.000 0.307 14 V C -0.368 176.054 176.094 0.547 0.000 1.051 14 V CA -0.918 61.579 62.300 0.328 0.000 0.893 14 V CB 1.927 33.861 31.823 0.185 0.000 0.999 14 V HN 0.799 nan 8.190 nan 0.000 0.426 15 A N 3.798 126.916 122.820 0.497 0.000 2.374 15 A HA 0.916 5.185 4.320 -0.085 0.000 0.317 15 A C -1.055 176.653 177.584 0.207 0.000 1.094 15 A CA -0.626 51.574 52.037 0.271 0.000 0.765 15 A CB 1.950 20.940 19.000 -0.016 0.000 1.268 15 A HN 0.704 nan 8.150 nan 0.000 0.438 16 V N 2.376 122.387 119.914 0.163 0.000 2.378 16 V HA 0.513 4.582 4.120 -0.085 0.000 0.288 16 V C 0.247 176.445 176.094 0.173 0.000 1.016 16 V CA -0.265 62.142 62.300 0.179 0.000 0.840 16 V CB 1.332 33.249 31.823 0.156 0.000 0.994 16 V HN 1.031 nan 8.190 nan 0.000 0.431 17 T N 1.741 116.373 114.554 0.130 0.000 2.795 17 T HA 0.804 5.104 4.350 -0.085 0.000 0.282 17 T C 0.187 174.933 174.700 0.076 0.000 0.980 17 T CA -0.442 61.704 62.100 0.077 0.000 1.012 17 T CB 1.788 70.663 68.868 0.012 0.000 0.936 17 T HN 0.869 nan 8.240 nan 0.000 0.457 18 G N -0.391 108.442 108.800 0.055 0.000 2.569 18 G HA2 0.605 4.514 3.960 -0.085 0.000 0.300 18 G HA3 0.605 4.514 3.960 -0.085 0.000 0.300 18 G C 0.685 175.558 174.900 -0.045 0.000 1.269 18 G CA -0.591 44.513 45.100 0.007 0.000 0.959 18 G HN 1.676 nan 8.290 nan 0.000 0.478 19 G N -0.413 108.340 108.800 -0.078 0.000 2.198 19 G HA2 -0.277 3.632 3.960 -0.085 0.000 0.260 19 G HA3 -0.277 3.632 3.960 -0.085 0.000 0.260 19 G C 1.186 176.036 174.900 -0.082 0.000 1.025 19 G CA 1.162 46.222 45.100 -0.066 0.000 0.769 19 G HN 1.031 nan 8.290 nan 0.000 0.507 20 T N -0.428 114.017 114.554 -0.181 0.000 2.759 20 T HA -0.068 4.231 4.350 -0.085 0.000 0.269 20 T C 1.002 175.528 174.700 -0.290 0.000 1.042 20 T CA 1.841 63.791 62.100 -0.251 0.000 1.140 20 T CB -0.107 68.549 68.868 -0.352 0.000 0.864 20 T HN 0.767 nan 8.240 nan 0.000 0.455 21 H N -1.082 118.003 119.070 0.025 0.000 2.511 21 H HA 0.477 4.982 4.556 -0.084 0.000 0.328 21 H C 1.231 176.581 175.328 0.036 0.000 1.044 21 H CA -0.588 55.510 56.048 0.084 0.000 1.212 21 H CB 1.482 31.326 29.762 0.138 0.000 1.428 21 H HN 0.149 nan 8.280 nan 0.000 0.483 22 G N 1.972 110.860 108.800 0.147 0.000 2.679 22 G HA2 -0.227 3.683 3.960 -0.085 0.000 0.212 22 G HA3 -0.227 3.683 3.960 -0.085 0.000 0.212 22 G C 0.919 175.841 174.900 0.037 0.000 1.137 22 G CA 0.433 45.566 45.100 0.055 0.000 0.787 22 G HN 0.671 nan 8.290 nan 0.000 0.534 23 N N -0.105 118.635 118.700 0.066 0.000 2.204 23 N HA 0.068 4.758 4.740 -0.085 0.000 0.219 23 N C -0.110 175.442 175.510 0.070 0.000 1.151 23 N CA -0.301 52.778 53.050 0.048 0.000 0.867 23 N CB 0.184 38.682 38.487 0.019 0.000 1.043 23 N HN 0.231 nan 8.380 nan 0.000 0.516 24 E N 0.850 121.106 120.200 0.093 0.000 2.014 24 E HA 0.201 4.500 4.350 -0.085 0.000 0.275 24 E C 0.564 177.222 176.600 0.097 0.000 0.997 24 E CA -0.370 56.093 56.400 0.104 0.000 0.804 24 E CB 0.898 30.681 29.700 0.139 0.000 1.090 24 E HN 0.087 nan 8.360 nan 0.000 0.401 25 M N 0.747 120.422 119.600 0.125 0.000 2.349 25 M HA -0.081 4.348 4.480 -0.085 0.000 0.266 25 M C 1.801 178.253 176.300 0.254 0.000 1.076 25 M CA 0.612 56.029 55.300 0.196 0.000 1.126 25 M CB -0.725 32.003 32.600 0.212 0.000 1.392 25 M HN 0.560 nan 8.290 nan 0.000 0.440 26 C N 0.615 120.036 119.300 0.202 0.000 2.436 26 C HA -0.081 4.328 4.460 -0.085 0.000 0.277 26 C C 2.953 178.030 174.990 0.146 0.000 1.241 26 C CA 1.330 60.489 59.018 0.234 0.000 1.721 26 C CB -1.718 26.110 27.740 0.146 0.000 2.043 26 C HN 0.678 nan 8.230 nan 0.000 0.472 27 G N 0.009 108.853 108.800 0.074 0.000 2.408 27 G HA2 -0.121 3.789 3.960 -0.085 0.000 0.217 27 G HA3 -0.121 3.789 3.960 -0.085 0.000 0.217 27 G C 1.676 176.571 174.900 -0.008 0.000 1.150 27 G CA 1.180 46.292 45.100 0.020 0.000 0.776 27 G HN 0.393 nan 8.290 nan 0.000 0.542 28 V N -0.137 119.764 119.914 -0.021 0.000 2.255 28 V HA -0.222 3.847 4.120 -0.085 0.000 0.247 28 V C 2.405 178.365 176.094 -0.223 0.000 1.051 28 V CA 1.730 63.941 62.300 -0.150 0.000 1.018 28 V CB -0.647 31.034 31.823 -0.237 0.000 0.641 28 V HN 0.441 nan 8.190 nan 0.000 0.445 29 Y N -0.678 119.648 120.300 0.043 0.000 2.337 29 Y HA 0.004 4.503 4.550 -0.085 0.000 0.293 29 Y C 2.173 178.118 175.900 0.075 0.000 1.123 29 Y CA 0.869 59.007 58.100 0.064 0.000 1.201 29 Y CB -0.304 38.166 38.460 0.016 0.000 1.011 29 Y HN 0.136 nan 8.280 nan 0.000 0.545 30 L N -0.973 120.280 121.223 0.051 0.000 2.017 30 L HA -0.239 4.050 4.340 -0.085 0.000 0.208 30 L C 2.677 179.215 176.870 -0.554 0.000 1.073 30 L CA 1.224 55.713 54.840 -0.585 0.000 0.745 30 L CB -0.837 40.623 42.059 -0.998 0.000 0.894 30 L HN 0.213 nan 8.230 nan 0.000 0.432 31 A N 0.058 122.790 122.820 -0.147 0.000 1.883 31 A HA -0.229 4.041 4.320 -0.085 0.000 0.217 31 A C 2.376 180.012 177.584 0.086 0.000 1.186 31 A CA 1.672 53.768 52.037 0.100 0.000 0.624 31 A CB -0.519 18.532 19.000 0.086 0.000 0.822 31 A HN 0.314 nan 8.150 nan 0.000 0.444 32 R N -2.320 118.189 120.500 0.016 0.000 2.081 32 R HA -0.157 4.133 4.340 -0.085 0.000 0.235 32 R C 2.196 178.555 176.300 0.099 0.000 1.131 32 R CA 1.769 57.890 56.100 0.035 0.000 0.960 32 R CB -0.538 29.746 30.300 -0.027 0.000 0.856 32 R HN 0.706 nan 8.270 nan 0.000 0.436 33 Y N 0.070 120.366 120.300 -0.007 0.000 2.145 33 Y HA -0.256 4.243 4.550 -0.085 0.000 0.286 33 Y C 1.813 177.770 175.900 0.095 0.000 1.145 33 Y CA 1.414 59.520 58.100 0.010 0.000 1.148 33 Y CB -0.085 38.352 38.460 -0.038 0.000 0.981 33 Y HN 0.104 nan 8.280 nan 0.000 0.507 34 W N 0.082 121.491 121.300 0.181 0.000 2.425 34 W HA -0.104 4.508 4.660 -0.080 0.000 0.277 34 W C 2.108 178.623 176.519 -0.007 0.000 1.231 34 W CA 0.736 58.125 57.345 0.074 0.000 1.248 34 W CB -1.082 28.458 29.460 0.133 0.000 1.117 34 W HN 0.210 nan 8.180 nan 0.000 0.568 35 L N 0.270 121.620 121.223 0.212 0.000 2.191 35 L HA -0.228 4.061 4.340 -0.085 0.000 0.212 35 L C 2.442 179.335 176.870 0.039 0.000 1.103 35 L CA 1.133 56.040 54.840 0.112 0.000 0.769 35 L CB -0.483 41.627 42.059 0.085 0.000 0.908 35 L HN -0.090 nan 8.230 nan 0.000 0.438 36 Q N -0.771 119.014 119.800 -0.025 0.000 2.402 36 Q HA 0.131 4.420 4.340 -0.085 0.000 0.206 36 Q C 0.120 176.043 176.000 -0.129 0.000 0.919 36 Q CA 0.519 56.273 55.803 -0.082 0.000 0.923 36 Q CB 0.415 29.083 28.738 -0.117 0.000 1.048 36 Q HN 0.489 nan 8.270 nan 0.000 0.515 37 N N 0.647 119.253 118.700 -0.157 0.000 2.726 37 N HA 0.180 4.869 4.740 -0.085 0.000 0.253 37 N C -2.393 173.154 175.510 0.062 0.000 1.530 37 N CA -0.901 52.074 53.050 -0.125 0.000 0.772 37 N CB 1.719 39.973 38.487 -0.389 0.000 1.220 37 N HN -0.062 nan 8.380 nan 0.000 0.508 38 P HA 0.026 nan 4.420 nan 0.000 0.229 38 P C 1.626 178.924 177.300 -0.003 0.000 1.160 38 P CA 0.538 63.667 63.100 0.048 0.000 0.777 38 P CB 0.313 32.030 31.700 0.027 0.000 0.814 39 G N 0.691 109.501 108.800 0.017 0.000 2.469 39 G HA2 -0.316 3.593 3.960 -0.085 0.000 0.220 39 G HA3 -0.316 3.593 3.960 -0.085 0.000 0.220 39 G C 1.570 176.457 174.900 -0.022 0.000 1.136 39 G CA 0.670 45.769 45.100 -0.001 0.000 0.759 39 G HN 0.315 nan 8.290 nan 0.000 0.562 40 E N -0.294 119.917 120.200 0.019 0.000 2.265 40 E HA 0.020 4.319 4.350 -0.085 0.000 0.196 40 E C 2.068 178.558 176.600 -0.183 0.000 0.996 40 E CA 0.277 56.676 56.400 -0.001 0.000 0.832 40 E CB -0.126 29.689 29.700 0.192 0.000 0.756 40 E HN 0.458 nan 8.360 nan 0.000 0.491 41 L N 0.872 121.925 121.223 -0.283 0.000 2.592 41 L HA 0.121 4.410 4.340 -0.085 0.000 0.227 41 L C 0.321 177.008 176.870 -0.306 0.000 1.127 41 L CA 0.008 54.630 54.840 -0.363 0.000 0.884 41 L CB 0.100 41.912 42.059 -0.412 0.000 1.065 41 L HN 0.055 nan 8.230 nan 0.000 0.457 42 Q N 0.746 120.396 119.800 -0.250 0.000 2.243 42 Q HA 0.429 4.718 4.340 -0.085 0.000 0.252 42 Q C -0.417 175.378 176.000 -0.343 0.000 0.909 42 Q CA -0.381 55.251 55.803 -0.286 0.000 0.922 42 Q CB 1.651 30.290 28.738 -0.165 0.000 1.215 42 Q HN 0.085 nan 8.270 nan 0.000 0.427 43 R N 1.690 121.891 120.500 -0.498 0.000 2.888 43 R HA 0.326 4.615 4.340 -0.085 0.000 0.264 43 R C -1.971 174.186 176.300 -0.238 0.000 1.045 43 R CA -2.246 53.624 56.100 -0.383 0.000 0.962 43 R CB 0.126 30.105 30.300 -0.534 0.000 1.210 43 R HN 0.338 nan 8.270 nan 0.000 0.479 44 P HA -0.173 nan 4.420 nan 0.000 0.215 44 P C 1.086 178.376 177.300 -0.016 0.000 1.157 44 P CA 1.808 64.877 63.100 -0.051 0.000 0.874 44 P CB 0.206 31.893 31.700 -0.021 0.000 0.790 45 S N -1.862 113.869 115.700 0.052 0.000 2.528 45 S HA 0.142 4.562 4.470 -0.085 0.000 0.219 45 S C 0.418 175.159 174.600 0.235 0.000 0.985 45 S CA -0.192 58.090 58.200 0.136 0.000 0.914 45 S CB -0.906 62.398 63.200 0.173 0.000 0.776 45 S HN 0.263 nan 8.310 nan 0.000 0.526 46 F N -1.261 118.672 119.950 -0.027 0.000 2.770 46 F HA 0.760 5.235 4.527 -0.087 0.000 0.313 46 F C -1.538 174.247 175.800 -0.025 0.000 1.154 46 F CA -1.221 56.761 58.000 -0.029 0.000 0.923 46 F CB 0.909 39.891 39.000 -0.031 0.000 1.301 46 F HN -0.215 nan 8.300 nan 0.000 0.449 47 S N 1.470 117.142 115.700 -0.046 0.000 2.519 47 S HA 0.833 5.252 4.470 -0.085 0.000 0.309 47 S C -0.436 174.220 174.600 0.093 0.000 1.100 47 S CA -0.412 57.702 58.200 -0.142 0.000 1.059 47 S CB 1.504 64.666 63.200 -0.063 0.000 1.008 47 S HN 1.000 nan 8.310 nan 0.000 0.478 48 A N 4.306 127.151 122.820 0.042 0.000 2.363 48 A HA 0.607 4.876 4.320 -0.085 0.000 0.270 48 A C 0.021 177.669 177.584 0.107 0.000 1.121 48 A CA -0.397 51.752 52.037 0.186 0.000 0.800 48 A CB 0.071 19.160 19.000 0.148 0.000 1.052 48 A HN 0.704 nan 8.150 nan 0.000 0.493 49 M N 4.535 124.252 119.600 0.196 0.000 2.108 49 M HA 0.290 4.719 4.480 -0.085 0.000 0.354 49 M C -2.366 174.010 176.300 0.127 0.000 1.229 49 M CA -2.680 52.714 55.300 0.157 0.000 1.081 49 M CB 0.782 33.513 32.600 0.218 0.000 1.606 49 M HN 0.415 nan 8.290 nan 0.000 0.467 50 P HA 0.353 nan 4.420 nan 0.000 0.280 50 P C -0.934 176.450 177.300 0.140 0.000 1.244 50 P CA -0.336 62.881 63.100 0.194 0.000 0.784 50 P CB 1.255 33.145 31.700 0.316 0.000 0.913 51 V N 4.616 124.603 119.914 0.121 0.000 2.577 51 V HA 0.177 4.246 4.120 -0.085 0.000 0.303 51 V C -0.026 176.099 176.094 0.053 0.000 1.042 51 V CA -0.827 61.507 62.300 0.056 0.000 0.872 51 V CB 1.978 33.798 31.823 -0.005 0.000 0.998 51 V HN 0.395 nan 8.190 nan 0.000 0.423 52 L N 4.916 126.160 121.223 0.036 0.000 2.295 52 L HA 0.567 4.856 4.340 -0.085 0.000 0.288 52 L C 1.253 178.125 176.870 0.003 0.000 1.079 52 L CA 0.675 55.524 54.840 0.015 0.000 0.830 52 L CB 0.855 42.918 42.059 0.006 0.000 1.200 52 L HN 0.782 nan 8.230 nan 0.000 0.438 53 A N 4.334 127.147 122.820 -0.011 0.000 1.897 53 A HA -0.058 4.211 4.320 -0.085 0.000 0.215 53 A C 1.102 178.687 177.584 0.001 0.000 1.181 53 A CA 1.003 53.025 52.037 -0.024 0.000 0.620 53 A CB -0.266 18.703 19.000 -0.052 0.000 0.821 53 A HN 0.699 nan 8.150 nan 0.000 0.443 54 N N -0.636 118.079 118.700 0.025 0.000 2.776 54 N HA 0.296 4.985 4.740 -0.085 0.000 0.245 54 N C -2.518 173.053 175.510 0.102 0.000 1.121 54 N CA -2.030 51.082 53.050 0.104 0.000 0.852 54 N CB 1.297 39.857 38.487 0.122 0.000 1.142 54 N HN -0.065 nan 8.380 nan 0.000 0.514 55 P HA -0.045 nan 4.420 nan 0.000 0.215 55 P C 0.951 178.264 177.300 0.022 0.000 1.157 55 P CA 1.154 64.293 63.100 0.064 0.000 0.863 55 P CB 0.365 32.117 31.700 0.086 0.000 0.787 56 A N -0.089 122.734 122.820 0.005 0.000 1.897 56 A HA 0.003 4.273 4.320 -0.085 0.000 0.215 56 A C 2.333 179.824 177.584 -0.155 0.000 1.181 56 A CA 1.849 53.764 52.037 -0.204 0.000 0.620 56 A CB -1.566 17.029 19.000 -0.676 0.000 0.821 56 A HN 0.175 nan 8.150 nan 0.000 0.443 57 A N -0.891 121.888 122.820 -0.068 0.000 1.933 57 A HA -0.072 4.197 4.320 -0.085 0.000 0.218 57 A C 2.286 179.857 177.584 -0.021 0.000 1.175 57 A CA 2.257 54.283 52.037 -0.019 0.000 0.628 57 A CB -1.202 17.849 19.000 0.084 0.000 0.814 57 A HN 0.415 nan 8.150 nan 0.000 0.444 58 T N 0.317 114.862 114.554 -0.015 0.000 2.708 58 T HA -0.027 4.272 4.350 -0.085 0.000 0.266 58 T C 2.237 176.902 174.700 -0.057 0.000 1.037 58 T CA 1.578 63.653 62.100 -0.042 0.000 1.146 58 T CB -0.466 68.368 68.868 -0.057 0.000 0.865 58 T HN 0.599 nan 8.240 nan 0.000 0.435 59 A N 1.262 124.048 122.820 -0.057 0.000 1.978 59 A HA 0.137 4.406 4.320 -0.085 0.000 0.220 59 A C 2.399 179.952 177.584 -0.051 0.000 1.170 59 A CA 1.775 53.779 52.037 -0.054 0.000 0.636 59 A CB -0.761 18.205 19.000 -0.056 0.000 0.810 59 A HN 0.519 nan 8.150 nan 0.000 0.448 60 A N -2.464 120.319 122.820 -0.061 0.000 2.275 60 A HA 0.310 4.580 4.320 -0.085 0.000 0.212 60 A C 1.214 178.770 177.584 -0.047 0.000 1.201 60 A CA 0.594 52.595 52.037 -0.059 0.000 0.843 60 A CB -1.298 17.654 19.000 -0.079 0.000 0.873 60 A HN 1.405 nan 8.150 nan 0.000 0.492 61 C N 0.248 119.526 119.300 -0.037 0.000 3.727 61 C HA -0.173 4.236 4.460 -0.085 0.000 0.293 61 C C 0.730 175.701 174.990 -0.033 0.000 1.339 61 C CA -0.225 58.780 59.018 -0.022 0.000 2.150 61 C CB -3.246 24.491 27.740 -0.006 0.000 1.383 61 C HN 1.101 nan 8.230 nan 0.000 0.614 62 C N 1.435 120.711 119.300 -0.040 0.000 3.080 62 C HA 0.728 5.137 4.460 -0.085 0.000 0.307 62 C C 1.414 176.386 174.990 -0.030 0.000 1.311 62 C CA -0.387 58.589 59.018 -0.069 0.000 1.533 62 C CB 1.509 29.174 27.740 -0.125 0.000 1.970 62 C HN 0.819 nan 8.230 nan 0.000 0.467 63 R N 0.105 120.568 120.500 -0.061 0.000 2.073 63 R HA 0.026 4.315 4.340 -0.085 0.000 0.234 63 R C 0.058 176.499 176.300 0.236 0.000 1.134 63 R CA 2.211 58.357 56.100 0.077 0.000 0.952 63 R CB -0.074 30.240 30.300 0.023 0.000 0.850 63 R HN 0.890 nan 8.270 nan 0.000 0.433 64 Y N -5.050 115.306 120.300 0.093 0.000 2.689 64 Y HA 0.294 4.793 4.550 -0.085 0.000 0.333 64 Y C -0.027 175.905 175.900 0.052 0.000 1.208 64 Y CA -1.233 56.929 58.100 0.104 0.000 1.055 64 Y CB 0.642 39.179 38.460 0.127 0.000 1.304 64 Y HN -0.276 nan 8.280 nan 0.000 0.455 65 L N 0.050 121.439 121.223 0.278 0.000 2.185 65 L HA 0.116 4.406 4.340 -0.085 0.000 0.198 65 L C 0.739 177.775 176.870 0.276 0.000 1.079 65 L CA 1.116 56.035 54.840 0.133 0.000 0.780 65 L CB -0.091 41.970 42.059 0.003 0.000 0.955 65 L HN 0.745 nan 8.230 nan 0.000 0.462 66 D N -0.931 119.689 120.400 0.367 0.000 2.597 66 D HA 0.107 4.697 4.640 -0.085 0.000 0.261 66 D C 0.611 177.013 176.300 0.169 0.000 1.023 66 D CA 0.318 54.472 54.000 0.256 0.000 0.927 66 D CB 0.825 41.720 40.800 0.158 0.000 1.168 66 D HN 0.196 nan 8.370 nan 0.000 0.491 67 R N 0.206 120.693 120.500 -0.021 0.000 2.734 67 R HA 0.260 4.550 4.340 -0.085 0.000 0.271 67 R C -1.435 174.482 176.300 -0.637 0.000 1.021 67 R CA -0.671 55.114 56.100 -0.525 0.000 0.893 67 R CB 1.285 31.401 30.300 -0.308 0.000 1.244 67 R HN -0.337 nan 8.270 nan 0.000 0.464 68 D N 2.228 122.135 120.400 -0.822 0.000 2.389 68 D HA -0.031 4.559 4.640 -0.085 0.000 0.263 68 D C 0.913 177.165 176.300 -0.079 0.000 1.255 68 D CA -0.088 53.720 54.000 -0.319 0.000 0.914 68 D CB 1.100 41.775 40.800 -0.208 0.000 1.116 68 D HN 0.526 nan 8.370 nan 0.000 0.502 69 L N 5.429 126.681 121.223 0.049 0.000 2.079 69 L HA -0.153 4.136 4.340 -0.085 0.000 0.210 69 L C 1.452 178.331 176.870 0.015 0.000 1.081 69 L CA 1.604 56.439 54.840 -0.010 0.000 0.752 69 L CB -0.710 41.346 42.059 -0.005 0.000 0.896 69 L HN 0.356 nan 8.230 nan 0.000 0.433 70 N N -0.441 118.319 118.700 0.099 0.000 2.501 70 N HA -0.029 4.661 4.740 -0.085 0.000 0.195 70 N C 0.592 176.253 175.510 0.251 0.000 1.213 70 N CA 0.302 53.455 53.050 0.172 0.000 0.864 70 N CB -0.029 38.600 38.487 0.237 0.000 0.999 70 N HN 0.257 nan 8.380 nan 0.000 0.454 71 R N -1.415 119.152 120.500 0.112 0.000 2.572 71 R HA 0.323 4.612 4.340 -0.085 0.000 0.370 71 R C 0.196 176.535 176.300 0.065 0.000 1.005 71 R CA 0.024 56.149 56.100 0.042 0.000 1.146 71 R CB 0.076 30.279 30.300 -0.162 0.000 1.390 71 R HN 0.000 nan 8.270 nan 0.000 0.553 72 S N -0.276 115.421 115.700 -0.005 0.000 2.578 72 S HA 0.078 4.498 4.470 -0.085 0.000 0.231 72 S C 0.745 175.357 174.600 0.020 0.000 0.994 72 S CA -0.300 57.770 58.200 -0.217 0.000 0.956 72 S CB 0.303 63.249 63.200 -0.423 0.000 0.870 72 S HN 0.247 nan 8.310 nan 0.000 0.494 73 C N 3.713 123.102 119.300 0.148 0.000 2.404 73 C HA 0.273 4.682 4.460 -0.085 0.000 0.325 73 C C 1.449 176.544 174.990 0.176 0.000 1.363 73 C CA -0.960 58.135 59.018 0.129 0.000 1.775 73 C CB -2.114 25.664 27.740 0.063 0.000 2.254 73 C HN 0.622 nan 8.230 nan 0.000 0.568 74 T N -1.815 112.910 114.554 0.286 0.000 2.899 74 T HA 0.344 4.643 4.350 -0.085 0.000 0.295 74 T C 1.215 175.995 174.700 0.133 0.000 1.033 74 T CA -0.362 61.858 62.100 0.200 0.000 1.084 74 T CB 0.829 69.809 68.868 0.187 0.000 0.979 74 T HN 0.296 nan 8.240 nan 0.000 0.532 75 L N 1.201 122.464 121.223 0.066 0.000 2.127 75 L HA -0.130 4.160 4.340 -0.085 0.000 0.211 75 L C 3.061 179.943 176.870 0.021 0.000 1.089 75 L CA 1.500 56.363 54.840 0.039 0.000 0.757 75 L CB -1.065 41.005 42.059 0.018 0.000 0.899 75 L HN 0.862 nan 8.230 nan 0.000 0.434 76 T N -0.477 114.061 114.554 -0.028 0.000 2.708 76 T HA -0.169 4.130 4.350 -0.085 0.000 0.266 76 T C 1.599 176.245 174.700 -0.091 0.000 1.037 76 T CA 1.444 63.478 62.100 -0.110 0.000 1.146 76 T CB -0.296 68.428 68.868 -0.241 0.000 0.865 76 T HN 0.082 nan 8.240 nan 0.000 0.435 77 F N 1.177 121.132 119.950 0.008 0.000 2.113 77 F HA 0.099 4.575 4.527 -0.085 0.000 0.297 77 F C 2.176 177.972 175.800 -0.006 0.000 1.103 77 F CA 0.563 58.563 58.000 -0.000 0.000 1.248 77 F CB -0.842 38.158 39.000 0.000 0.000 0.999 77 F HN 0.069 nan 8.300 nan 0.000 0.475 78 L N -0.964 120.375 121.223 0.195 0.000 2.131 78 L HA -0.126 4.163 4.340 -0.085 0.000 0.210 78 L C 2.392 179.301 176.870 0.064 0.000 1.092 78 L CA 1.374 56.274 54.840 0.100 0.000 0.759 78 L CB -1.129 40.972 42.059 0.070 0.000 0.903 78 L HN 0.251 nan 8.230 nan 0.000 0.435 79 G N -1.521 107.311 108.800 0.054 0.000 3.088 79 G HA2 0.017 3.926 3.960 -0.085 0.000 0.217 79 G HA3 0.017 3.926 3.960 -0.085 0.000 0.217 79 G C 0.574 175.490 174.900 0.027 0.000 1.159 79 G CA -0.184 44.934 45.100 0.030 0.000 0.760 79 G HN 0.169 nan 8.290 nan 0.000 0.550 80 S N 0.990 116.718 115.700 0.046 0.000 2.572 80 S HA 0.266 4.685 4.470 -0.085 0.000 0.279 80 S C 0.620 175.244 174.600 0.039 0.000 1.341 80 S CA -0.091 58.135 58.200 0.044 0.000 1.043 80 S CB 0.794 64.046 63.200 0.086 0.000 0.887 80 S HN 0.262 nan 8.310 nan 0.000 0.516 81 T N 3.624 118.194 114.554 0.028 0.000 2.902 81 T HA 0.326 4.625 4.350 -0.085 0.000 0.301 81 T C 0.682 175.400 174.700 0.029 0.000 1.012 81 T CA -0.314 61.800 62.100 0.024 0.000 1.151 81 T CB 0.382 69.260 68.868 0.018 0.000 0.946 81 T HN 0.738 nan 8.240 nan 0.000 0.542 82 A N 3.771 126.605 122.820 0.023 0.000 2.429 82 A HA 0.547 4.817 4.320 -0.085 0.000 0.242 82 A C 0.632 178.229 177.584 0.023 0.000 1.088 82 A CA -0.202 51.849 52.037 0.022 0.000 0.784 82 A CB 0.191 19.199 19.000 0.014 0.000 1.038 82 A HN 0.802 nan 8.150 nan 0.000 0.501 83 T N 1.120 115.688 114.554 0.023 0.000 3.047 83 T HA 0.422 4.721 4.350 -0.085 0.000 0.340 83 T C -2.419 172.296 174.700 0.025 0.000 1.421 83 T CA -0.381 61.733 62.100 0.025 0.000 1.090 83 T CB 1.788 70.674 68.868 0.030 0.000 1.292 83 T HN 0.352 nan 8.240 nan 0.000 0.480 84 P HA -0.029 nan 4.420 nan 0.000 0.219 84 P C 0.739 178.058 177.300 0.033 0.000 1.146 84 P CA 0.979 64.096 63.100 0.028 0.000 0.808 84 P CB 0.201 31.916 31.700 0.025 0.000 0.779 85 D N -1.300 119.120 120.400 0.032 0.000 2.340 85 D HA -0.008 4.581 4.640 -0.085 0.000 0.220 85 D C 0.077 176.402 176.300 0.041 0.000 1.039 85 D CA 0.478 54.500 54.000 0.036 0.000 0.866 85 D CB -0.461 40.359 40.800 0.033 0.000 0.913 85 D HN 0.165 nan 8.370 nan 0.000 0.523 86 D N 1.882 122.304 120.400 0.038 0.000 2.472 86 D HA 0.050 4.639 4.640 -0.085 0.000 0.237 86 D C -2.122 174.197 176.300 0.032 0.000 1.141 86 D CA -0.928 53.092 54.000 0.033 0.000 0.875 86 D CB 0.350 41.162 40.800 0.020 0.000 1.192 86 D HN 0.007 nan 8.370 nan 0.000 0.450 87 P HA -0.104 nan 4.420 nan 0.000 0.266 87 P C 0.528 177.848 177.300 0.032 0.000 1.193 87 P CA 0.036 63.153 63.100 0.029 0.000 0.770 87 P CB 0.321 32.001 31.700 -0.033 0.000 0.836 88 Y N 2.994 123.288 120.300 -0.009 0.000 2.114 88 Y HA -0.293 4.206 4.550 -0.084 0.000 0.282 88 Y C 1.797 177.680 175.900 -0.028 0.000 1.165 88 Y CA 1.998 60.094 58.100 -0.007 0.000 1.148 88 Y CB -0.361 38.107 38.460 0.014 0.000 0.972 88 Y HN 0.350 nan 8.280 nan 0.000 0.504 89 E N -0.501 119.632 120.200 -0.112 0.000 2.274 89 E HA -0.095 4.204 4.350 -0.085 0.000 0.194 89 E C 2.185 178.612 176.600 -0.289 0.000 0.996 89 E CA 1.044 57.308 56.400 -0.227 0.000 0.840 89 E CB -0.210 29.459 29.700 -0.052 0.000 0.772 89 E HN 0.405 nan 8.360 nan 0.000 0.491 90 V N 0.851 120.602 119.914 -0.272 0.000 2.379 90 V HA -0.238 3.831 4.120 -0.085 0.000 0.245 90 V C 1.914 177.891 176.094 -0.195 0.000 1.044 90 V CA 1.614 63.754 62.300 -0.266 0.000 1.036 90 V CB -0.280 31.403 31.823 -0.233 0.000 0.664 90 V HN 0.208 nan 8.190 nan 0.000 0.453 91 K N 0.021 120.294 120.400 -0.213 0.000 2.057 91 K HA -0.226 4.044 4.320 -0.085 0.000 0.207 91 K C 2.385 178.830 176.600 -0.258 0.000 1.049 91 K CA 1.613 57.781 56.287 -0.198 0.000 0.931 91 K CB -0.218 32.172 32.500 -0.183 0.000 0.714 91 K HN 0.173 nan 8.250 nan 0.000 0.440 92 R N 1.289 121.531 120.500 -0.430 0.000 2.090 92 R HA -0.007 4.282 4.340 -0.085 0.000 0.228 92 R C 1.955 178.131 176.300 -0.206 0.000 1.110 92 R CA 1.577 57.457 56.100 -0.367 0.000 0.973 92 R CB -0.676 29.311 30.300 -0.523 0.000 0.869 92 R HN 0.174 nan 8.270 nan 0.000 0.440 93 A N 0.831 123.536 122.820 -0.191 0.000 1.917 93 A HA -0.197 4.072 4.320 -0.085 0.000 0.219 93 A C 2.188 179.724 177.584 -0.081 0.000 1.182 93 A CA 1.785 53.751 52.037 -0.119 0.000 0.633 93 A CB -0.502 18.427 19.000 -0.119 0.000 0.819 93 A HN 0.408 nan 8.150 nan 0.000 0.448 94 R N -0.459 119.993 120.500 -0.080 0.000 2.096 94 R HA -0.125 4.164 4.340 -0.085 0.000 0.235 94 R C 2.144 178.415 176.300 -0.049 0.000 1.127 94 R CA 1.533 57.605 56.100 -0.046 0.000 0.968 94 R CB -0.339 29.940 30.300 -0.035 0.000 0.861 94 R HN 0.705 nan 8.270 nan 0.000 0.440 95 E N 0.792 120.950 120.200 -0.070 0.000 2.058 95 E HA -0.195 4.104 4.350 -0.085 0.000 0.194 95 E C 2.033 178.596 176.600 -0.063 0.000 0.997 95 E CA 1.145 57.509 56.400 -0.060 0.000 0.801 95 E CB -0.160 29.499 29.700 -0.068 0.000 0.746 95 E HN 0.289 nan 8.360 nan 0.000 0.450 96 L N 1.088 122.265 121.223 -0.076 0.000 2.131 96 L HA -0.182 4.107 4.340 -0.085 0.000 0.210 96 L C 2.321 179.145 176.870 -0.077 0.000 1.092 96 L CA 0.753 55.541 54.840 -0.086 0.000 0.759 96 L CB -0.399 41.608 42.059 -0.087 0.000 0.903 96 L HN 0.152 nan 8.230 nan 0.000 0.435 97 N N 0.061 118.730 118.700 -0.052 0.000 2.188 97 N HA -0.183 4.506 4.740 -0.085 0.000 0.184 97 N C 1.895 177.391 175.510 -0.022 0.000 1.018 97 N CA 1.247 54.279 53.050 -0.031 0.000 0.858 97 N CB 0.053 38.533 38.487 -0.012 0.000 0.989 97 N HN 0.315 nan 8.380 nan 0.000 0.426 98 Q N -0.697 119.089 119.800 -0.023 0.000 2.119 98 Q HA -0.105 4.185 4.340 -0.085 0.000 0.201 98 Q C 1.733 177.727 176.000 -0.010 0.000 0.972 98 Q CA 0.989 56.787 55.803 -0.009 0.000 0.847 98 Q CB -0.059 28.674 28.738 -0.009 0.000 0.903 98 Q HN 0.327 nan 8.270 nan 0.000 0.433 99 L N -0.329 120.866 121.223 -0.046 0.000 2.068 99 L HA -0.031 4.258 4.340 -0.085 0.000 0.204 99 L C 1.523 178.310 176.870 -0.139 0.000 1.076 99 L CA 1.664 56.459 54.840 -0.077 0.000 0.753 99 L CB 0.121 42.107 42.059 -0.121 0.000 0.910 99 L HN 0.134 nan 8.230 nan 0.000 0.439 100 L N -1.591 119.522 121.223 -0.184 0.000 2.731 100 L HA 0.391 4.681 4.340 -0.085 0.000 0.240 100 L C 1.214 178.080 176.870 -0.006 0.000 1.120 100 L CA 0.147 54.823 54.840 -0.272 0.000 0.913 100 L CB 0.009 41.840 42.059 -0.381 0.000 1.213 100 L HN 0.310 nan 8.230 nan 0.000 0.515 101 G N 0.030 108.834 108.800 0.007 0.000 3.194 101 G HA2 0.397 4.306 3.960 -0.085 0.000 0.160 101 G HA3 0.397 4.306 3.960 -0.085 0.000 0.160 101 G C -2.682 172.250 174.900 0.054 0.000 1.267 101 G CA -0.823 44.299 45.100 0.035 0.000 0.962 101 G HN -0.168 nan 8.290 nan 0.000 0.612 102 P HA 0.194 nan 4.420 nan 0.000 0.271 102 P C -0.354 176.958 177.300 0.020 0.000 1.216 102 P CA -0.195 62.917 63.100 0.022 0.000 0.776 102 P CB 0.665 32.376 31.700 0.019 0.000 0.881 103 K N 2.378 122.786 120.400 0.013 0.000 2.511 103 K HA 0.137 4.406 4.320 -0.085 0.000 0.280 103 K C 1.123 177.729 176.600 0.010 0.000 1.008 103 K CA 1.149 57.442 56.287 0.009 0.000 1.050 103 K CB -0.771 31.733 32.500 0.008 0.000 0.889 103 K HN 0.775 nan 8.250 nan 0.000 0.484 104 G N 2.347 111.151 108.800 0.007 0.000 2.148 104 G HA2 -0.286 3.623 3.960 -0.085 0.000 0.254 104 G HA3 -0.286 3.623 3.960 -0.085 0.000 0.254 104 G C 0.088 174.993 174.900 0.008 0.000 0.981 104 G CA 0.719 45.823 45.100 0.005 0.000 0.670 104 G HN 0.897 nan 8.290 nan 0.000 0.528 105 T N -3.805 110.756 114.554 0.013 0.000 2.927 105 T HA 0.669 4.969 4.350 -0.085 0.000 0.286 105 T C 1.514 176.223 174.700 0.015 0.000 1.040 105 T CA 0.358 62.466 62.100 0.013 0.000 1.010 105 T CB 1.716 70.594 68.868 0.016 0.000 1.177 105 T HN 1.086 nan 8.240 nan 0.000 0.546 106 G N -0.496 108.312 108.800 0.012 0.000 2.650 106 G HA2 -0.048 3.861 3.960 -0.085 0.000 0.214 106 G HA3 -0.048 3.861 3.960 -0.085 0.000 0.214 106 G C 1.247 176.156 174.900 0.014 0.000 1.136 106 G CA 0.473 45.578 45.100 0.009 0.000 0.789 106 G HN 0.698 nan 8.290 nan 0.000 0.536 107 Q N 0.607 120.422 119.800 0.026 0.000 2.435 107 Q HA 0.404 4.694 4.340 -0.085 0.000 0.207 107 Q C 1.452 177.498 176.000 0.075 0.000 0.956 107 Q CA 0.412 56.239 55.803 0.040 0.000 0.917 107 Q CB -0.234 28.530 28.738 0.043 0.000 0.997 107 Q HN 0.357 nan 8.270 nan 0.000 0.497 108 A N -0.028 122.836 122.820 0.074 0.000 2.466 108 A HA 0.226 4.495 4.320 -0.085 0.000 0.238 108 A C -0.427 177.265 177.584 0.181 0.000 1.074 108 A CA -0.446 51.665 52.037 0.122 0.000 0.774 108 A CB -0.153 18.890 19.000 0.072 0.000 1.015 108 A HN 0.327 nan 8.150 nan 0.000 0.498 109 F N 0.591 120.533 119.950 -0.013 0.000 2.589 109 F HA 0.023 4.502 4.527 -0.080 0.000 0.352 109 F C 1.550 177.339 175.800 -0.018 0.000 1.168 109 F CA 0.358 58.353 58.000 -0.007 0.000 1.353 109 F CB 0.434 39.435 39.000 0.000 0.000 1.116 109 F HN 0.715 nan 8.300 nan 0.000 0.608 110 D N 1.211 121.619 120.400 0.015 0.000 2.117 110 D HA -0.134 4.455 4.640 -0.085 0.000 0.198 110 D C -0.078 176.283 176.300 0.102 0.000 0.982 110 D CA 1.724 55.722 54.000 -0.003 0.000 0.828 110 D CB 0.036 40.777 40.800 -0.098 0.000 0.967 110 D HN 0.245 nan 8.370 nan 0.000 0.464 111 F N -0.208 119.743 119.950 0.002 0.000 2.604 111 F HA 0.253 4.731 4.527 -0.081 0.000 0.316 111 F C -1.177 174.697 175.800 0.124 0.000 1.136 111 F CA -0.510 57.494 58.000 0.007 0.000 0.989 111 F CB 2.211 41.155 39.000 -0.094 0.000 1.258 111 F HN -0.448 nan 8.300 nan 0.000 0.451 112 T N 6.459 120.816 114.554 -0.329 0.000 2.809 112 T HA 0.448 4.748 4.350 -0.085 0.000 0.284 112 T C -1.459 173.110 174.700 -0.219 0.000 0.992 112 T CA -0.400 61.628 62.100 -0.120 0.000 0.957 112 T CB 1.246 70.047 68.868 -0.112 0.000 0.942 112 T HN 0.503 nan 8.240 nan 0.000 0.439 113 L N 4.094 125.403 121.223 0.144 0.000 2.257 113 L HA 0.587 4.876 4.340 -0.085 0.000 0.290 113 L C -0.620 176.351 176.870 0.168 0.000 1.044 113 L CA -0.356 54.626 54.840 0.237 0.000 0.810 113 L CB 0.715 43.008 42.059 0.390 0.000 1.193 113 L HN 0.460 nan 8.230 nan 0.000 0.425 114 D N 4.609 125.102 120.400 0.155 0.000 2.303 114 D HA 0.383 4.972 4.640 -0.085 0.000 0.236 114 D C -0.946 175.495 176.300 0.236 0.000 1.068 114 D CA -0.097 54.001 54.000 0.163 0.000 0.830 114 D CB 0.956 41.867 40.800 0.185 0.000 1.109 114 D HN 0.519 nan 8.370 nan 0.000 0.496 115 L N 4.495 125.781 121.223 0.105 0.000 2.289 115 L HA 0.451 4.740 4.340 -0.085 0.000 0.285 115 L C 0.299 177.113 176.870 -0.093 0.000 1.049 115 L CA -0.625 54.281 54.840 0.111 0.000 0.804 115 L CB 1.111 43.236 42.059 0.111 0.000 1.195 115 L HN 0.373 nan 8.230 nan 0.000 0.428 116 H N 2.020 121.188 119.070 0.162 0.000 2.865 116 H HA 0.463 4.968 4.556 -0.085 0.000 0.372 116 H C -1.113 174.317 175.328 0.170 0.000 1.173 116 H CA -0.873 55.288 56.048 0.188 0.000 1.147 116 H CB 2.481 32.386 29.762 0.240 0.000 1.805 116 H HN 0.570 nan 8.280 nan 0.000 0.553 117 N N -0.311 118.553 118.700 0.274 0.000 2.292 117 N HA 0.348 5.038 4.740 -0.085 0.000 0.303 117 N C -0.954 174.676 175.510 0.199 0.000 1.140 117 N CA -0.487 52.684 53.050 0.200 0.000 0.788 117 N CB 2.778 41.349 38.487 0.140 0.000 1.361 117 N HN 0.420 nan 8.380 nan 0.000 0.489 118 T N -1.631 113.016 114.554 0.155 0.000 2.906 118 T HA 0.286 4.585 4.350 -0.085 0.000 0.295 118 T C 0.867 175.610 174.700 0.072 0.000 1.061 118 T CA -0.583 61.594 62.100 0.128 0.000 1.000 118 T CB 1.127 70.131 68.868 0.226 0.000 1.103 118 T HN 0.614 nan 8.240 nan 0.000 0.486 119 T N 1.029 115.611 114.554 0.046 0.000 3.118 119 T HA 0.379 4.678 4.350 -0.085 0.000 0.260 119 T C 0.882 175.609 174.700 0.044 0.000 1.139 119 T CA 0.301 62.426 62.100 0.041 0.000 1.085 119 T CB -0.267 68.624 68.868 0.038 0.000 0.934 119 T HN 0.780 nan 8.240 nan 0.000 0.518 120 A N 1.807 124.655 122.820 0.046 0.000 2.322 120 A HA 0.518 4.787 4.320 -0.085 0.000 0.269 120 A C 0.624 178.190 177.584 -0.031 0.000 1.094 120 A CA -0.691 51.355 52.037 0.014 0.000 0.807 120 A CB 0.023 19.027 19.000 0.008 0.000 1.047 120 A HN 0.295 nan 8.150 nan 0.000 0.487 121 N N 1.135 119.803 118.700 -0.052 0.000 3.210 121 N HA -0.006 4.683 4.740 -0.085 0.000 0.314 121 N C 1.277 176.754 175.510 -0.055 0.000 1.291 121 N CA 0.705 53.721 53.050 -0.057 0.000 1.202 121 N CB -0.336 38.103 38.487 -0.080 0.000 1.475 121 N HN 0.654 nan 8.380 nan 0.000 0.554 122 T N -2.802 111.711 114.554 -0.067 0.000 2.995 122 T HA 0.183 4.482 4.350 -0.085 0.000 0.269 122 T C 1.253 175.982 174.700 0.049 0.000 1.091 122 T CA 0.375 62.467 62.100 -0.014 0.000 1.128 122 T CB -0.516 68.269 68.868 -0.139 0.000 0.891 122 T HN 0.396 nan 8.240 nan 0.000 0.492 123 G N 0.991 109.791 108.800 -0.001 0.000 2.575 123 G HA2 -0.225 3.685 3.960 -0.085 0.000 0.267 123 G HA3 -0.225 3.685 3.960 -0.085 0.000 0.267 123 G C -0.293 174.596 174.900 -0.018 0.000 1.264 123 G CA -0.308 44.781 45.100 -0.018 0.000 0.935 123 G HN 0.824 nan 8.290 nan 0.000 0.568 124 V N 0.943 120.832 119.914 -0.041 0.000 2.432 124 V HA 0.484 4.553 4.120 -0.085 0.000 0.271 124 V C 1.081 177.139 176.094 -0.061 0.000 1.046 124 V CA 0.337 62.621 62.300 -0.025 0.000 0.945 124 V CB -0.154 31.655 31.823 -0.024 0.000 0.992 124 V HN 1.580 nan 8.190 nan 0.000 0.471 125 C N 4.758 124.060 119.300 0.004 0.000 2.888 125 C HA 0.797 5.206 4.460 -0.085 0.000 0.308 125 C C -0.847 174.216 174.990 0.121 0.000 1.213 125 C CA -1.221 57.809 59.018 0.020 0.000 1.461 125 C CB 0.655 28.419 27.740 0.040 0.000 1.934 125 C HN 0.719 nan 8.230 nan 0.000 0.474 126 L N 2.449 123.759 121.223 0.145 0.000 2.307 126 L HA 0.634 4.924 4.340 -0.085 0.000 0.284 126 L C -0.347 176.680 176.870 0.261 0.000 1.023 126 L CA -0.556 54.396 54.840 0.188 0.000 0.810 126 L CB 1.363 43.515 42.059 0.154 0.000 1.231 126 L HN 0.654 nan 8.230 nan 0.000 0.423 127 I N 2.263 122.996 120.570 0.272 0.000 2.362 127 I HA 0.321 4.440 4.170 -0.085 0.000 0.289 127 I C -0.090 176.152 176.117 0.208 0.000 0.994 127 I CA -0.106 61.389 61.300 0.326 0.000 1.158 127 I CB 1.902 40.136 38.000 0.390 0.000 1.315 127 I HN 0.489 nan 8.210 nan 0.000 0.451 128 S N 3.925 119.731 115.700 0.175 0.000 2.513 128 S HA 0.347 4.766 4.470 -0.085 0.000 0.299 128 S C 0.413 175.054 174.600 0.067 0.000 1.087 128 S CA -0.517 57.746 58.200 0.105 0.000 1.012 128 S CB 1.662 64.928 63.200 0.111 0.000 1.044 128 S HN 0.694 nan 8.310 nan 0.000 0.485 129 E N 1.394 121.607 120.200 0.022 0.000 2.489 129 E HA 0.133 4.432 4.350 -0.085 0.000 0.193 129 E C 0.105 176.703 176.600 -0.004 0.000 1.057 129 E CA -0.004 56.398 56.400 0.003 0.000 0.866 129 E CB 0.482 30.128 29.700 -0.089 0.000 0.916 129 E HN 0.616 nan 8.360 nan 0.000 0.500 130 S N 0.085 115.790 115.700 0.009 0.000 2.607 130 S HA 0.189 4.608 4.470 -0.085 0.000 0.273 130 S C -0.328 174.288 174.600 0.027 0.000 1.148 130 S CA -1.060 57.146 58.200 0.009 0.000 0.833 130 S CB 0.970 64.175 63.200 0.008 0.000 1.130 130 S HN 0.091 nan 8.310 nan 0.000 0.470 131 N N 1.187 119.898 118.700 0.018 0.000 2.389 131 N HA 0.134 4.823 4.740 -0.085 0.000 0.237 131 N C 0.071 175.609 175.510 0.047 0.000 1.148 131 N CA -0.547 52.516 53.050 0.022 0.000 0.854 131 N CB -0.559 37.923 38.487 -0.008 0.000 1.115 131 N HN 0.782 nan 8.380 nan 0.000 0.492 132 I N 1.273 121.890 120.570 0.078 0.000 2.752 132 I HA -0.156 3.963 4.170 -0.085 0.000 0.289 132 I C 1.472 177.690 176.117 0.168 0.000 1.197 132 I CA 0.117 61.487 61.300 0.118 0.000 1.432 132 I CB 0.690 38.770 38.000 0.134 0.000 1.359 132 I HN 0.393 nan 8.210 nan 0.000 0.571 133 S N 7.210 123.018 115.700 0.181 0.000 2.399 133 S HA -0.263 4.157 4.470 -0.085 0.000 0.231 133 S C 1.802 176.630 174.600 0.379 0.000 1.022 133 S CA 1.046 59.381 58.200 0.225 0.000 0.983 133 S CB -0.581 62.762 63.200 0.238 0.000 0.803 133 S HN 0.825 nan 8.310 nan 0.000 0.480 134 F N 3.590 123.672 119.950 0.220 0.000 2.120 134 F HA -0.148 4.323 4.527 -0.094 0.000 0.300 134 F C 1.940 177.863 175.800 0.205 0.000 1.095 134 F CA 1.952 60.070 58.000 0.197 0.000 1.249 134 F CB -0.588 38.429 39.000 0.027 0.000 0.995 134 F HN 0.183 nan 8.300 nan 0.000 0.480 135 N N 0.525 119.446 118.700 0.368 0.000 2.244 135 N HA -0.123 4.567 4.740 -0.085 0.000 0.183 135 N C 1.979 177.550 175.510 0.101 0.000 1.016 135 N CA 1.414 54.613 53.050 0.248 0.000 0.866 135 N CB -0.477 38.177 38.487 0.279 0.000 0.980 135 N HN 0.359 nan 8.380 nan 0.000 0.430 136 L N -0.084 121.209 121.223 0.116 0.000 2.072 136 L HA -0.104 4.185 4.340 -0.085 0.000 0.205 136 L C 2.128 179.105 176.870 0.179 0.000 1.079 136 L CA 0.965 55.864 54.840 0.098 0.000 0.752 136 L CB -0.587 41.468 42.059 -0.008 0.000 0.906 136 L HN 0.324 nan 8.230 nan 0.000 0.436 137 H N -0.159 119.028 119.070 0.195 0.000 2.352 137 H HA -0.193 4.318 4.556 -0.075 0.000 0.299 137 H C 2.192 177.336 175.328 -0.307 0.000 1.097 137 H CA 1.805 57.958 56.048 0.174 0.000 1.311 137 H CB -0.025 29.884 29.762 0.244 0.000 1.377 137 H HN 0.182 nan 8.280 nan 0.000 0.504 138 L N 0.512 121.396 121.223 -0.564 0.000 2.012 138 L HA -0.162 4.127 4.340 -0.085 0.000 0.210 138 L C 2.896 179.517 176.870 -0.415 0.000 1.073 138 L CA 1.598 55.817 54.840 -1.035 0.000 0.748 138 L CB -1.132 40.477 42.059 -0.750 0.000 0.891 138 L HN 0.279 nan 8.230 nan 0.000 0.431 139 C N -0.472 118.742 119.300 -0.144 0.000 2.413 139 C HA -0.242 4.167 4.460 -0.085 0.000 0.276 139 C C 2.899 177.881 174.990 -0.015 0.000 1.248 139 C CA 1.203 60.202 59.018 -0.031 0.000 1.742 139 C CB -1.246 26.525 27.740 0.052 0.000 2.017 139 C HN 0.759 nan 8.230 nan 0.000 0.481 140 H N -2.104 116.899 119.070 -0.112 0.000 2.387 140 H HA -0.200 4.304 4.556 -0.087 0.000 0.299 140 H C 2.169 177.386 175.328 -0.185 0.000 1.090 140 H CA 2.225 58.153 56.048 -0.199 0.000 1.332 140 H CB -0.510 28.945 29.762 -0.511 0.000 1.386 140 H HN 0.708 nan 8.280 nan 0.000 0.516 141 Y N 1.409 121.501 120.300 -0.347 0.000 2.145 141 Y HA -0.200 4.303 4.550 -0.078 0.000 0.286 141 Y C 2.505 178.257 175.900 -0.247 0.000 1.145 141 Y CA 1.453 59.359 58.100 -0.322 0.000 1.148 141 Y CB -0.523 37.738 38.460 -0.331 0.000 0.981 141 Y HN 0.113 nan 8.280 nan 0.000 0.507 142 L N 0.038 121.135 121.223 -0.211 0.000 2.042 142 L HA -0.291 3.999 4.340 -0.085 0.000 0.210 142 L C 2.513 179.246 176.870 -0.229 0.000 1.076 142 L CA 1.776 56.487 54.840 -0.214 0.000 0.749 142 L CB -0.789 41.221 42.059 -0.082 0.000 0.893 142 L HN 0.339 nan 8.230 nan 0.000 0.432 143 Q N -0.185 119.498 119.800 -0.196 0.000 2.061 143 Q HA -0.233 4.056 4.340 -0.085 0.000 0.204 143 Q C 2.373 178.235 176.000 -0.230 0.000 0.984 143 Q CA 1.587 57.288 55.803 -0.170 0.000 0.846 143 Q CB -0.171 28.502 28.738 -0.108 0.000 0.902 143 Q HN 0.457 nan 8.270 nan 0.000 0.421 144 R N 0.151 120.443 120.500 -0.348 0.000 2.096 144 R HA -0.104 4.185 4.340 -0.085 0.000 0.235 144 R C 2.201 178.315 176.300 -0.310 0.000 1.127 144 R CA 0.972 56.864 56.100 -0.348 0.000 0.968 144 R CB 0.009 30.044 30.300 -0.442 0.000 0.861 144 R HN 0.250 nan 8.270 nan 0.000 0.440 145 Q N 0.077 119.637 119.800 -0.401 0.000 2.369 145 Q HA 0.018 4.308 4.340 -0.085 0.000 0.206 145 Q C 0.035 175.916 176.000 -0.199 0.000 0.963 145 Q CA 0.812 56.413 55.803 -0.337 0.000 0.894 145 Q CB 0.270 28.733 28.738 -0.459 0.000 0.965 145 Q HN 0.340 nan 8.270 nan 0.000 0.475 146 N N 0.924 119.518 118.700 -0.175 0.000 2.757 146 N HA 0.231 4.921 4.740 -0.085 0.000 0.296 146 N C -2.710 172.742 175.510 -0.096 0.000 1.874 146 N CA -1.178 51.803 53.050 -0.115 0.000 0.885 146 N CB 1.414 39.843 38.487 -0.097 0.000 1.242 146 N HN -0.022 nan 8.380 nan 0.000 0.488 147 P HA 0.016 nan 4.420 nan 0.000 0.262 147 P C 1.117 178.385 177.300 -0.053 0.000 1.182 147 P CA 1.072 64.129 63.100 -0.071 0.000 0.761 147 P CB 0.492 32.154 31.700 -0.063 0.000 0.795 148 G N 2.374 111.147 108.800 -0.045 0.000 2.225 148 G HA2 -0.295 3.614 3.960 -0.085 0.000 0.254 148 G HA3 -0.295 3.614 3.960 -0.085 0.000 0.254 148 G C 0.166 175.044 174.900 -0.037 0.000 0.988 148 G CA 0.083 45.162 45.100 -0.034 0.000 0.625 148 G HN 0.593 nan 8.290 nan 0.000 0.527 149 M N 2.130 121.702 119.600 -0.047 0.000 2.061 149 M HA 0.473 4.902 4.480 -0.085 0.000 0.346 149 M C -2.361 173.903 176.300 -0.061 0.000 1.112 149 M CA -1.889 53.381 55.300 -0.049 0.000 1.021 149 M CB 1.048 33.618 32.600 -0.050 0.000 1.530 149 M HN -0.073 nan 8.290 nan 0.000 0.437 150 P HA 0.041 nan 4.420 nan 0.000 0.265 150 P C -1.270 175.964 177.300 -0.110 0.000 1.193 150 P CA -0.235 62.810 63.100 -0.092 0.000 0.765 150 P CB 0.375 32.007 31.700 -0.113 0.000 0.823 151 C N 5.535 124.769 119.300 -0.111 0.000 2.547 151 C HA 0.427 4.836 4.460 -0.085 0.000 0.327 151 C C -0.252 174.672 174.990 -0.110 0.000 1.076 151 C CA -0.560 58.397 59.018 -0.102 0.000 1.390 151 C CB -0.426 27.275 27.740 -0.065 0.000 1.918 151 C HN 0.582 nan 8.230 nan 0.000 0.438 152 R N 3.354 123.727 120.500 -0.210 0.000 2.604 152 R HA 0.668 4.958 4.340 -0.085 0.000 0.287 152 R C -1.049 175.238 176.300 -0.022 0.000 0.970 152 R CA -0.751 55.218 56.100 -0.218 0.000 0.946 152 R CB 1.895 31.711 30.300 -0.806 0.000 1.127 152 R HN 0.654 nan 8.270 nan 0.000 0.473 153 L N 2.917 124.231 121.223 0.153 0.000 2.272 153 L HA 0.398 4.688 4.340 -0.085 0.000 0.289 153 L C -1.290 175.835 176.870 0.424 0.000 1.032 153 L CA -0.406 54.577 54.840 0.237 0.000 0.810 153 L CB 0.671 42.834 42.059 0.174 0.000 1.205 153 L HN 0.463 nan 8.230 nan 0.000 0.422 154 F N 6.396 126.513 119.950 0.278 0.000 2.388 154 F HA 0.494 4.971 4.527 -0.085 0.000 0.358 154 F C -1.043 174.932 175.800 0.291 0.000 1.122 154 F CA -0.882 57.331 58.000 0.355 0.000 1.056 154 F CB 1.362 40.600 39.000 0.396 0.000 1.155 154 F HN 0.371 nan 8.300 nan 0.000 0.461 155 L N 8.379 129.462 121.223 -0.233 0.000 2.257 155 L HA 0.333 4.623 4.340 -0.085 0.000 0.290 155 L C -1.818 174.788 176.870 -0.440 0.000 1.044 155 L CA -0.460 54.252 54.840 -0.213 0.000 0.810 155 L CB 0.550 42.551 42.059 -0.096 0.000 1.193 155 L HN 0.620 nan 8.230 nan 0.000 0.425 156 Y N 4.338 124.423 120.300 -0.358 0.000 2.837 156 Y HA 0.423 4.921 4.550 -0.085 0.000 0.356 156 Y C -0.151 175.688 175.900 -0.102 0.000 1.035 156 Y CA -0.720 57.227 58.100 -0.255 0.000 1.165 156 Y CB 0.378 38.793 38.460 -0.075 0.000 1.147 156 Y HN 0.671 nan 8.280 nan 0.000 0.628 157 E N 5.225 125.331 120.200 -0.158 0.000 2.376 157 E HA 0.051 4.350 4.350 -0.085 0.000 0.266 157 E C -1.704 174.841 176.600 -0.093 0.000 1.009 157 E CA -1.397 54.950 56.400 -0.087 0.000 0.902 157 E CB 0.767 30.409 29.700 -0.096 0.000 0.972 157 E HN 0.479 nan 8.360 nan 0.000 0.439 158 P HA -0.141 nan 4.420 nan 0.000 0.225 158 P C 0.324 177.658 177.300 0.056 0.000 1.148 158 P CA 1.176 64.360 63.100 0.140 0.000 0.779 158 P CB 0.186 31.959 31.700 0.120 0.000 0.780 159 A N -2.177 120.636 122.820 -0.012 0.000 2.945 159 A HA 0.057 4.327 4.320 -0.085 0.000 0.263 159 A C 0.935 178.522 177.584 0.006 0.000 1.293 159 A CA 0.886 52.910 52.037 -0.022 0.000 0.944 159 A CB -2.257 16.713 19.000 -0.049 0.000 1.093 159 A HN 0.726 nan 8.150 nan 0.000 0.786 160 G N -4.092 104.724 108.800 0.028 0.000 2.712 160 G HA2 0.308 4.217 3.960 -0.085 0.000 0.686 160 G HA3 0.308 4.217 3.960 -0.085 0.000 0.686 160 G C 0.590 175.522 174.900 0.054 0.000 1.181 160 G CA 0.646 45.765 45.100 0.031 0.000 0.762 160 G HN 2.127 nan 8.290 nan 0.000 0.641 161 T N -2.165 112.419 114.554 0.051 0.000 3.034 161 T HA 0.380 4.680 4.350 -0.085 0.000 0.248 161 T C 0.645 175.371 174.700 0.044 0.000 1.040 161 T CA 1.238 63.358 62.100 0.033 0.000 1.107 161 T CB 0.499 69.376 68.868 0.014 0.000 0.932 161 T HN 0.633 nan 8.240 nan 0.000 0.474 162 E N 2.741 122.986 120.200 0.075 0.000 2.187 162 E HA 0.405 4.705 4.350 -0.085 0.000 0.268 162 E C -0.506 176.173 176.600 0.131 0.000 0.896 162 E CA -0.734 55.715 56.400 0.082 0.000 0.766 162 E CB 1.822 31.564 29.700 0.070 0.000 1.142 162 E HN 0.434 nan 8.360 nan 0.000 0.408 163 T N -0.303 114.274 114.554 0.038 0.000 2.903 163 T HA 0.113 4.412 4.350 -0.085 0.000 0.314 163 T C 0.477 175.177 174.700 -0.000 0.000 1.078 163 T CA -0.171 61.873 62.100 -0.093 0.000 1.114 163 T CB 0.141 68.923 68.868 -0.142 0.000 0.987 163 T HN 0.535 nan 8.240 nan 0.000 0.548 164 F N -1.362 118.623 119.950 0.058 0.000 2.871 164 F HA 0.411 4.888 4.527 -0.083 0.000 0.344 164 F C 0.637 176.460 175.800 0.038 0.000 1.078 164 F CA -0.801 57.238 58.000 0.065 0.000 1.149 164 F CB -0.633 38.413 39.000 0.076 0.000 1.087 164 F HN 0.686 nan 8.300 nan 0.000 0.557 165 S N 0.259 115.888 115.700 -0.118 0.000 2.652 165 S HA 0.425 4.844 4.470 -0.085 0.000 0.270 165 S C 1.013 175.616 174.600 0.005 0.000 1.243 165 S CA -0.095 58.108 58.200 0.006 0.000 0.999 165 S CB 1.788 64.904 63.200 -0.140 0.000 0.973 165 S HN 0.005 nan 8.310 nan 0.000 0.544 166 V N 1.967 121.897 119.914 0.026 0.000 2.343 166 V HA -0.178 3.891 4.120 -0.085 0.000 0.247 166 V C 2.679 178.750 176.094 -0.039 0.000 1.051 166 V CA 2.425 64.721 62.300 -0.006 0.000 1.036 166 V CB -1.459 30.361 31.823 -0.004 0.000 0.654 166 V HN 1.043 nan 8.190 nan 0.000 0.451 167 E N 1.459 121.634 120.200 -0.042 0.000 2.268 167 E HA -0.171 4.128 4.350 -0.085 0.000 0.195 167 E C 1.928 178.458 176.600 -0.117 0.000 0.995 167 E CA 1.282 57.624 56.400 -0.096 0.000 0.836 167 E CB -0.654 28.980 29.700 -0.111 0.000 0.763 167 E HN 0.657 nan 8.360 nan 0.000 0.491 168 S N 0.414 116.053 115.700 -0.102 0.000 2.507 168 S HA -0.035 4.384 4.470 -0.085 0.000 0.235 168 S C 1.862 176.423 174.600 -0.064 0.000 0.988 168 S CA 0.490 58.632 58.200 -0.098 0.000 0.944 168 S CB -0.593 62.534 63.200 -0.122 0.000 0.762 168 S HN 0.340 nan 8.310 nan 0.000 0.526 169 I N 1.429 121.966 120.570 -0.055 0.000 2.315 169 I HA -0.068 4.051 4.170 -0.085 0.000 0.248 169 I C 1.251 177.353 176.117 -0.026 0.000 1.117 169 I CA 0.346 61.625 61.300 -0.036 0.000 1.404 169 I CB -0.420 37.554 38.000 -0.044 0.000 1.071 169 I HN 0.240 nan 8.210 nan 0.000 0.419 170 S N 0.505 116.181 115.700 -0.041 0.000 2.624 170 S HA 0.094 4.514 4.470 -0.085 0.000 0.263 170 S C 1.178 175.763 174.600 -0.025 0.000 1.287 170 S CA -0.566 57.631 58.200 -0.005 0.000 0.990 170 S CB 1.127 64.318 63.200 -0.015 0.000 0.950 170 S HN 0.149 nan 8.310 nan 0.000 0.561 171 K N 0.589 120.988 120.400 -0.001 0.000 2.103 171 K HA -0.082 4.187 4.320 -0.085 0.000 0.207 171 K C 0.612 177.187 176.600 -0.043 0.000 1.048 171 K CA 1.195 57.472 56.287 -0.016 0.000 0.930 171 K CB -0.079 32.416 32.500 -0.009 0.000 0.716 171 K HN 0.399 nan 8.250 nan 0.000 0.444 172 N N -1.225 117.429 118.700 -0.076 0.000 2.732 172 N HA 0.467 5.156 4.740 -0.085 0.000 0.259 172 N C -1.300 173.964 175.510 -0.410 0.000 1.402 172 N CA -0.043 52.931 53.050 -0.128 0.000 0.829 172 N CB 2.238 40.712 38.487 -0.021 0.000 1.495 172 N HN 0.105 nan 8.380 nan 0.000 0.511 173 G N 0.001 108.463 108.800 -0.564 0.000 2.322 173 G HA2 0.509 4.418 3.960 -0.085 0.000 0.295 173 G HA3 0.509 4.418 3.960 -0.085 0.000 0.295 173 G C -1.950 172.670 174.900 -0.466 0.000 1.369 173 G CA -0.455 44.032 45.100 -1.020 0.000 0.821 173 G HN 0.652 nan 8.290 nan 0.000 0.536 174 I N -1.310 119.075 120.570 -0.308 0.000 2.908 174 I HA 0.505 4.624 4.170 -0.085 0.000 0.300 174 I C -0.993 175.184 176.117 0.101 0.000 1.385 174 I CA -0.721 60.598 61.300 0.032 0.000 1.004 174 I CB 2.046 40.199 38.000 0.254 0.000 1.309 174 I HN 0.743 nan 8.210 nan 0.000 0.449 175 C N 5.301 124.690 119.300 0.149 0.000 2.295 175 C HA 0.575 4.984 4.460 -0.085 0.000 0.331 175 C C -0.275 174.860 174.990 0.241 0.000 1.280 175 C CA -0.472 58.673 59.018 0.212 0.000 1.746 175 C CB 0.716 28.550 27.740 0.155 0.000 2.328 175 C HN 0.451 nan 8.230 nan 0.000 0.521 176 L N 4.171 125.553 121.223 0.266 0.000 2.257 176 L HA 0.595 4.884 4.340 -0.085 0.000 0.290 176 L C -0.165 176.860 176.870 0.259 0.000 1.044 176 L CA 0.364 55.343 54.840 0.231 0.000 0.810 176 L CB 0.552 42.735 42.059 0.206 0.000 1.193 176 L HN 0.727 nan 8.230 nan 0.000 0.425 177 E N 5.480 125.818 120.200 0.229 0.000 2.171 177 E HA 0.657 4.956 4.350 -0.085 0.000 0.271 177 E C -1.483 175.212 176.600 0.158 0.000 0.916 177 E CA -0.266 56.281 56.400 0.244 0.000 0.774 177 E CB 1.247 31.105 29.700 0.264 0.000 1.128 177 E HN 0.681 nan 8.360 nan 0.000 0.403 178 M N 3.314 123.005 119.600 0.151 0.000 2.267 178 M HA 0.654 5.084 4.480 -0.085 0.000 0.289 178 M C -0.390 175.960 176.300 0.084 0.000 1.043 178 M CA -0.719 54.636 55.300 0.093 0.000 0.928 178 M CB 2.462 35.113 32.600 0.084 0.000 1.613 178 M HN 0.660 nan 8.290 nan 0.000 0.450 179 G N 2.584 111.411 108.800 0.046 0.000 2.695 179 G HA2 0.881 4.790 3.960 -0.085 0.000 0.290 179 G HA3 0.881 4.790 3.960 -0.085 0.000 0.290 179 G C -3.404 171.503 174.900 0.011 0.000 1.410 179 G CA -1.181 43.939 45.100 0.033 0.000 0.844 179 G HN 0.334 nan 8.290 nan 0.000 0.478 180 P HA 0.402 nan 4.420 nan 0.000 0.292 180 P C -1.188 176.127 177.300 0.025 0.000 1.283 180 P CA -0.444 62.665 63.100 0.015 0.000 0.835 180 P CB 2.112 33.813 31.700 0.002 0.000 1.017 181 Q N 3.062 122.884 119.800 0.036 0.000 2.284 181 Q HA 0.449 4.738 4.340 -0.085 0.000 0.269 181 Q C -2.855 173.165 176.000 0.033 0.000 1.026 181 Q CA -2.258 53.566 55.803 0.036 0.000 0.831 181 Q CB 2.327 31.096 28.738 0.053 0.000 1.322 181 Q HN 0.229 nan 8.270 nan 0.000 0.419 182 P HA -0.017 nan 4.420 nan 0.000 0.269 182 P C -1.038 176.273 177.300 0.018 0.000 1.209 182 P CA 0.105 63.212 63.100 0.012 0.000 0.776 182 P CB 0.541 32.242 31.700 0.001 0.000 0.876 183 Q N 1.028 120.834 119.800 0.010 0.000 2.386 183 Q HA 0.283 4.573 4.340 -0.085 0.000 0.282 183 Q C 1.426 177.434 176.000 0.013 0.000 1.050 183 Q CA 1.067 56.879 55.803 0.015 0.000 0.918 183 Q CB -0.196 28.539 28.738 -0.005 0.000 1.266 183 Q HN 0.831 nan 8.270 nan 0.000 0.423 184 G N 0.700 109.518 108.800 0.030 0.000 2.184 184 G HA2 -0.261 3.648 3.960 -0.085 0.000 0.264 184 G HA3 -0.261 3.648 3.960 -0.085 0.000 0.264 184 G C -0.048 174.870 174.900 0.030 0.000 0.975 184 G CA 0.152 45.271 45.100 0.031 0.000 0.642 184 G HN 0.452 nan 8.290 nan 0.000 0.536 185 V N 0.948 120.878 119.914 0.027 0.000 2.459 185 V HA 0.698 4.767 4.120 -0.085 0.000 0.295 185 V C -0.036 176.069 176.094 0.018 0.000 1.029 185 V CA -0.839 61.466 62.300 0.008 0.000 0.874 185 V CB 1.754 33.577 31.823 -0.002 0.000 0.985 185 V HN 0.395 nan 8.190 nan 0.000 0.438 186 L N 6.666 127.874 121.223 -0.025 0.000 2.276 186 L HA 0.559 4.848 4.340 -0.085 0.000 0.286 186 L C 0.165 176.999 176.870 -0.060 0.000 1.024 186 L CA 0.044 54.861 54.840 -0.039 0.000 0.826 186 L CB 0.835 42.798 42.059 -0.160 0.000 1.211 186 L HN 0.558 nan 8.230 nan 0.000 0.422 187 R N 3.762 124.259 120.500 -0.004 0.000 2.297 187 R HA 0.498 4.787 4.340 -0.085 0.000 0.308 187 R C 1.098 177.409 176.300 0.017 0.000 1.029 187 R CA 0.183 56.280 56.100 -0.005 0.000 0.929 187 R CB 1.387 31.697 30.300 0.016 0.000 1.046 187 R HN 0.865 nan 8.270 nan 0.000 0.461 188 A N 3.090 125.901 122.820 -0.016 0.000 1.902 188 A HA -0.247 4.023 4.320 -0.085 0.000 0.217 188 A C 1.533 179.167 177.584 0.083 0.000 1.181 188 A CA 1.991 54.035 52.037 0.012 0.000 0.623 188 A CB -0.401 18.581 19.000 -0.029 0.000 0.818 188 A HN 0.904 nan 8.150 nan 0.000 0.443 189 D N 0.601 121.030 120.400 0.048 0.000 2.097 189 D HA -0.188 4.401 4.640 -0.085 0.000 0.195 189 D C 1.764 178.101 176.300 0.061 0.000 0.989 189 D CA 1.529 55.556 54.000 0.045 0.000 0.827 189 D CB -0.887 39.926 40.800 0.022 0.000 0.966 189 D HN 0.460 nan 8.370 nan 0.000 0.456 190 L N -1.199 120.067 121.223 0.071 0.000 2.093 190 L HA -0.029 4.260 4.340 -0.085 0.000 0.208 190 L C 2.538 179.468 176.870 0.099 0.000 1.085 190 L CA 0.767 55.652 54.840 0.075 0.000 0.755 190 L CB -0.505 41.600 42.059 0.076 0.000 0.904 190 L HN -0.052 nan 8.230 nan 0.000 0.435 191 F N 0.845 120.784 119.950 -0.019 0.000 2.095 191 F HA -0.273 4.205 4.527 -0.083 0.000 0.298 191 F C 2.621 178.401 175.800 -0.033 0.000 1.104 191 F CA 2.003 59.980 58.000 -0.038 0.000 1.232 191 F CB -0.174 38.781 39.000 -0.075 0.000 0.987 191 F HN -0.070 nan 8.300 nan 0.000 0.475 192 S N 0.020 115.768 115.700 0.078 0.000 2.368 192 S HA -0.158 4.261 4.470 -0.085 0.000 0.224 192 S C 2.050 176.618 174.600 -0.052 0.000 1.029 192 S CA 1.123 59.312 58.200 -0.018 0.000 0.988 192 S CB -0.380 62.857 63.200 0.062 0.000 0.838 192 S HN 0.373 nan 8.310 nan 0.000 0.462 193 R N 0.882 121.374 120.500 -0.014 0.000 2.073 193 R HA 0.005 4.294 4.340 -0.085 0.000 0.234 193 R C 2.455 178.748 176.300 -0.012 0.000 1.134 193 R CA 1.461 57.557 56.100 -0.007 0.000 0.952 193 R CB -0.286 30.019 30.300 0.008 0.000 0.850 193 R HN 0.411 nan 8.270 nan 0.000 0.433 194 M N 0.131 119.713 119.600 -0.031 0.000 2.117 194 M HA -0.201 4.228 4.480 -0.085 0.000 0.262 194 M C 2.380 178.678 176.300 -0.004 0.000 1.065 194 M CA 1.660 56.955 55.300 -0.009 0.000 1.114 194 M CB -0.144 32.446 32.600 -0.017 0.000 1.361 194 M HN 0.085 nan 8.290 nan 0.000 0.408 195 R N 0.081 120.502 120.500 -0.132 0.000 2.091 195 R HA -0.162 4.128 4.340 -0.085 0.000 0.238 195 R C 1.993 178.335 176.300 0.070 0.000 1.136 195 R CA 1.816 57.887 56.100 -0.049 0.000 0.959 195 R CB -0.393 29.733 30.300 -0.292 0.000 0.856 195 R HN 0.529 nan 8.270 nan 0.000 0.437 196 A N 0.650 123.483 122.820 0.022 0.000 1.929 196 A HA -0.061 4.209 4.320 -0.085 0.000 0.216 196 A C 2.149 179.769 177.584 0.060 0.000 1.176 196 A CA 0.905 52.967 52.037 0.042 0.000 0.628 196 A CB -0.336 18.675 19.000 0.018 0.000 0.816 196 A HN 0.327 nan 8.150 nan 0.000 0.444 197 L N -0.651 120.607 121.223 0.059 0.000 2.093 197 L HA -0.126 4.163 4.340 -0.085 0.000 0.208 197 L C 2.482 179.420 176.870 0.113 0.000 1.085 197 L CA 0.782 55.666 54.840 0.073 0.000 0.755 197 L CB -0.519 41.579 42.059 0.064 0.000 0.904 197 L HN 0.222 nan 8.230 nan 0.000 0.435 198 V N 0.268 120.267 119.914 0.141 0.000 2.287 198 V HA -0.320 3.750 4.120 -0.085 0.000 0.248 198 V C 2.789 178.946 176.094 0.106 0.000 1.053 198 V CA 1.887 64.282 62.300 0.158 0.000 1.027 198 V CB -0.902 31.075 31.823 0.256 0.000 0.646 198 V HN 0.493 nan 8.190 nan 0.000 0.447 199 A N -0.725 122.155 122.820 0.100 0.000 1.940 199 A HA -0.222 4.047 4.320 -0.085 0.000 0.219 199 A C 2.479 180.129 177.584 0.110 0.000 1.176 199 A CA 2.341 54.422 52.037 0.073 0.000 0.631 199 A CB -0.621 18.424 19.000 0.074 0.000 0.814 199 A HN 0.507 nan 8.150 nan 0.000 0.446 200 S N -0.525 115.258 115.700 0.139 0.000 2.387 200 S HA -0.012 4.407 4.470 -0.085 0.000 0.226 200 S C 1.765 176.536 174.600 0.284 0.000 1.026 200 S CA 1.098 59.434 58.200 0.226 0.000 0.972 200 S CB -0.406 62.903 63.200 0.182 0.000 0.814 200 S HN 0.549 nan 8.310 nan 0.000 0.477 201 I N 1.523 122.211 120.570 0.197 0.000 2.226 201 I HA -0.186 3.933 4.170 -0.085 0.000 0.245 201 I C 1.922 178.149 176.117 0.183 0.000 1.100 201 I CA 1.107 62.508 61.300 0.167 0.000 1.374 201 I CB -0.341 37.745 38.000 0.144 0.000 1.057 201 I HN 0.246 nan 8.210 nan 0.000 0.413 202 L N 0.036 121.367 121.223 0.179 0.000 2.141 202 L HA -0.204 4.085 4.340 -0.085 0.000 0.209 202 L C 2.085 179.093 176.870 0.229 0.000 1.094 202 L CA 1.055 56.042 54.840 0.245 0.000 0.763 202 L CB -0.741 41.394 42.059 0.126 0.000 0.908 202 L HN 0.257 nan 8.230 nan 0.000 0.437 203 D N -0.010 120.489 120.400 0.166 0.000 2.117 203 D HA -0.216 4.373 4.640 -0.085 0.000 0.197 203 D C 1.908 178.237 176.300 0.048 0.000 0.987 203 D CA 1.195 55.273 54.000 0.131 0.000 0.829 203 D CB -0.219 40.693 40.800 0.187 0.000 0.961 203 D HN 0.195 nan 8.370 nan 0.000 0.460 204 F N 1.358 121.186 119.950 -0.203 0.000 2.134 204 F HA -0.126 4.360 4.527 -0.068 0.000 0.299 204 F C 2.173 177.863 175.800 -0.185 0.000 1.097 204 F CA 1.097 58.808 58.000 -0.482 0.000 1.264 204 F CB -0.235 38.376 39.000 -0.648 0.000 1.001 204 F HN -0.128 nan 8.300 nan 0.000 0.479 205 I N 0.109 120.682 120.570 0.005 0.000 2.286 205 I HA -0.260 3.859 4.170 -0.085 0.000 0.248 205 I C 2.350 178.485 176.117 0.030 0.000 1.115 205 I CA 1.674 62.947 61.300 -0.044 0.000 1.392 205 I CB -0.513 37.391 38.000 -0.161 0.000 1.065 205 I HN 0.183 nan 8.210 nan 0.000 0.418 206 E N 1.608 121.916 120.200 0.181 0.000 2.077 206 E HA -0.189 4.110 4.350 -0.085 0.000 0.193 206 E C 2.139 178.750 176.600 0.019 0.000 0.989 206 E CA 1.449 57.967 56.400 0.196 0.000 0.800 206 E CB -0.301 29.506 29.700 0.180 0.000 0.746 206 E HN 0.412 nan 8.360 nan 0.000 0.452 207 L N -0.304 120.867 121.223 -0.087 0.000 2.046 207 L HA -0.103 4.186 4.340 -0.085 0.000 0.208 207 L C 2.374 179.133 176.870 -0.185 0.000 1.077 207 L CA 1.325 56.074 54.840 -0.152 0.000 0.747 207 L CB -0.577 41.347 42.059 -0.225 0.000 0.896 207 L HN 0.198 nan 8.230 nan 0.000 0.432 208 F N 1.510 121.203 119.950 -0.428 0.000 2.095 208 F HA -0.258 4.253 4.527 -0.027 0.000 0.298 208 F C 2.350 178.032 175.800 -0.197 0.000 1.104 208 F CA 1.799 59.583 58.000 -0.360 0.000 1.232 208 F CB -0.289 38.482 39.000 -0.383 0.000 0.987 208 F HN 0.107 nan 8.300 nan 0.000 0.475 209 N N 0.101 118.765 118.700 -0.060 0.000 2.223 209 N HA -0.152 4.538 4.740 -0.085 0.000 0.185 209 N C 1.560 176.977 175.510 -0.155 0.000 1.016 209 N CA 1.137 54.117 53.050 -0.118 0.000 0.863 209 N CB -0.466 38.023 38.487 0.004 0.000 0.983 209 N HN 0.434 nan 8.380 nan 0.000 0.429 210 Q N -0.685 119.041 119.800 -0.123 0.000 2.444 210 Q HA 0.181 4.470 4.340 -0.085 0.000 0.206 210 Q C 0.729 176.644 176.000 -0.140 0.000 0.948 210 Q CA 0.489 56.230 55.803 -0.103 0.000 0.946 210 Q CB 0.373 29.073 28.738 -0.063 0.000 1.027 210 Q HN 0.472 nan 8.270 nan 0.000 0.513 211 G N 1.269 109.938 108.800 -0.218 0.000 2.148 211 G HA2 -0.262 3.647 3.960 -0.085 0.000 0.203 211 G HA3 -0.262 3.647 3.960 -0.085 0.000 0.203 211 G C 0.118 174.903 174.900 -0.190 0.000 0.993 211 G CA 0.221 45.184 45.100 -0.228 0.000 0.661 211 G HN 0.345 nan 8.290 nan 0.000 0.518 212 M N 1.930 121.420 119.600 -0.183 0.000 2.261 212 M HA 0.194 4.624 4.480 -0.085 0.000 0.350 212 M C -0.217 176.010 176.300 -0.122 0.000 1.343 212 M CA 0.478 55.699 55.300 -0.132 0.000 1.003 212 M CB 0.181 32.698 32.600 -0.138 0.000 1.848 212 M HN 0.187 nan 8.290 nan 0.000 0.456 213 D N 6.411 126.770 120.400 -0.069 0.000 2.350 213 D HA 0.269 4.858 4.640 -0.085 0.000 0.249 213 D C -0.788 175.508 176.300 -0.007 0.000 1.119 213 D CA 0.214 54.189 54.000 -0.041 0.000 0.886 213 D CB 0.920 41.711 40.800 -0.015 0.000 1.195 213 D HN 0.593 nan 8.370 nan 0.000 0.437 214 L N 4.757 125.973 121.223 -0.013 0.000 2.366 214 L HA 0.283 4.572 4.340 -0.085 0.000 0.266 214 L C -2.208 174.755 176.870 0.155 0.000 1.010 214 L CA -1.811 53.042 54.840 0.022 0.000 0.879 214 L CB 1.609 43.511 42.059 -0.260 0.000 1.228 214 L HN 0.048 nan 8.230 nan 0.000 0.439 215 P HA 0.088 nan 4.420 nan 0.000 0.272 215 P C -0.140 177.405 177.300 0.409 0.000 1.230 215 P CA -0.273 62.972 63.100 0.243 0.000 0.788 215 P CB 1.036 32.844 31.700 0.180 0.000 0.949 216 A N 2.361 125.353 122.820 0.287 0.000 2.466 216 A HA 0.481 4.750 4.320 -0.085 0.000 0.238 216 A C 0.032 177.772 177.584 0.260 0.000 1.074 216 A CA 0.365 52.540 52.037 0.230 0.000 0.774 216 A CB -0.834 18.220 19.000 0.090 0.000 1.015 216 A HN 0.594 nan 8.150 nan 0.000 0.498 217 F N -1.485 118.416 119.950 -0.081 0.000 2.779 217 F HA 0.740 5.214 4.527 -0.088 0.000 0.316 217 F C -0.790 174.903 175.800 -0.178 0.000 1.164 217 F CA -1.099 56.812 58.000 -0.148 0.000 0.924 217 F CB 0.995 39.827 39.000 -0.281 0.000 1.348 217 F HN 0.544 nan 8.300 nan 0.000 0.467 218 E N 1.930 122.071 120.200 -0.099 0.000 2.244 218 E HA 0.711 5.011 4.350 -0.085 0.000 0.266 218 E C -1.062 175.516 176.600 -0.037 0.000 0.914 218 E CA -1.143 55.141 56.400 -0.195 0.000 0.794 218 E CB 2.781 32.424 29.700 -0.095 0.000 1.210 218 E HN 0.778 nan 8.360 nan 0.000 0.414 219 M N -0.410 119.125 119.600 -0.108 0.000 2.534 219 M HA 0.489 4.918 4.480 -0.085 0.000 0.280 219 M C -1.836 174.425 176.300 -0.065 0.000 1.217 219 M CA -1.036 54.266 55.300 0.004 0.000 0.893 219 M CB 2.182 34.876 32.600 0.156 0.000 1.730 219 M HN 0.052 nan 8.290 nan 0.000 0.483 220 D N 3.310 123.673 120.400 -0.062 0.000 2.304 220 D HA 0.689 5.278 4.640 -0.085 0.000 0.250 220 D C -0.291 175.915 176.300 -0.156 0.000 1.107 220 D CA 0.068 53.973 54.000 -0.158 0.000 0.885 220 D CB 1.332 42.010 40.800 -0.203 0.000 1.192 220 D HN 0.719 nan 8.370 nan 0.000 0.436 221 I N -1.936 118.496 120.570 -0.230 0.000 3.239 221 I HA 0.567 4.686 4.170 -0.085 0.000 0.314 221 I C -1.385 174.549 176.117 -0.306 0.000 1.126 221 I CA -1.105 60.125 61.300 -0.116 0.000 0.973 221 I CB 1.823 39.822 38.000 -0.002 0.000 1.252 221 I HN 0.032 nan 8.210 nan 0.000 0.463 222 Y N 1.357 121.738 120.300 0.136 0.000 2.328 222 Y HA 0.591 5.090 4.550 -0.085 0.000 0.336 222 Y C -0.186 175.814 175.900 0.168 0.000 0.960 222 Y CA -0.562 57.675 58.100 0.228 0.000 1.134 222 Y CB 1.502 40.269 38.460 0.512 0.000 1.166 222 Y HN 0.482 nan 8.280 nan 0.000 0.464 223 R N 2.765 123.370 120.500 0.175 0.000 2.445 223 R HA 0.359 4.648 4.340 -0.085 0.000 0.308 223 R C -0.688 175.635 176.300 0.039 0.000 0.961 223 R CA -0.850 55.250 56.100 -0.000 0.000 0.862 223 R CB 0.754 31.038 30.300 -0.026 0.000 1.144 223 R HN 0.755 nan 8.270 nan 0.000 0.447 224 N N 3.702 122.312 118.700 -0.151 0.000 2.454 224 N HA -0.034 4.655 4.740 -0.085 0.000 0.260 224 N C 0.406 175.928 175.510 0.021 0.000 1.218 224 N CA 0.344 53.406 53.050 0.020 0.000 0.904 224 N CB 0.672 39.058 38.487 -0.168 0.000 1.065 224 N HN 0.673 nan 8.380 nan 0.000 0.462 225 L N 1.909 123.203 121.223 0.119 0.000 2.515 225 L HA 0.427 4.716 4.340 -0.085 0.000 0.223 225 L C 1.212 178.116 176.870 0.057 0.000 1.079 225 L CA 0.295 55.184 54.840 0.080 0.000 0.857 225 L CB -0.362 41.773 42.059 0.126 0.000 1.050 225 L HN 0.818 nan 8.230 nan 0.000 0.476 226 G N -0.269 108.582 108.800 0.084 0.000 2.361 226 G HA2 0.023 3.932 3.960 -0.085 0.000 0.331 226 G HA3 0.023 3.932 3.960 -0.085 0.000 0.331 226 G C -1.017 173.923 174.900 0.067 0.000 1.324 226 G CA -0.263 44.871 45.100 0.057 0.000 0.984 226 G HN 0.071 nan 8.290 nan 0.000 0.586 227 S N -1.740 113.966 115.700 0.010 0.000 2.681 227 S HA 0.856 5.275 4.470 -0.085 0.000 0.299 227 S C -0.505 173.992 174.600 -0.172 0.000 1.113 227 S CA -0.638 57.522 58.200 -0.067 0.000 1.013 227 S CB 2.165 65.331 63.200 -0.058 0.000 1.076 227 S HN 1.558 nan 8.310 nan 0.000 0.534 228 V N 1.742 121.411 119.914 -0.408 0.000 2.531 228 V HA 0.430 4.499 4.120 -0.085 0.000 0.301 228 V C -0.499 175.370 176.094 -0.374 0.000 1.034 228 V CA -0.717 61.311 62.300 -0.453 0.000 0.865 228 V CB 1.571 32.868 31.823 -0.876 0.000 0.995 228 V HN 1.008 nan 8.190 nan 0.000 0.424 229 D N 2.296 122.596 120.400 -0.167 0.000 2.329 229 D HA 0.370 4.959 4.640 -0.085 0.000 0.246 229 D C -0.105 176.052 176.300 -0.239 0.000 1.111 229 D CA -0.227 53.704 54.000 -0.116 0.000 0.941 229 D CB 0.812 41.630 40.800 0.030 0.000 1.169 229 D HN 0.229 nan 8.370 nan 0.000 0.441 230 F N 1.271 121.057 119.950 -0.274 0.000 2.589 230 F HA 0.164 4.641 4.527 -0.085 0.000 0.352 230 F C -1.306 174.130 175.800 -0.608 0.000 1.168 230 F CA -0.968 56.681 58.000 -0.586 0.000 1.353 230 F CB -0.131 38.618 39.000 -0.419 0.000 1.116 230 F HN 0.205 nan 8.300 nan 0.000 0.608 231 P HA 0.207 nan 4.420 nan 0.000 0.271 231 P C -0.913 176.264 177.300 -0.206 0.000 1.216 231 P CA -0.074 62.793 63.100 -0.388 0.000 0.771 231 P CB 0.608 32.062 31.700 -0.410 0.000 0.864 232 R N 0.414 120.847 120.500 -0.113 0.000 2.837 232 R HA 0.550 4.839 4.340 -0.085 0.000 0.271 232 R C 0.378 176.656 176.300 -0.037 0.000 0.993 232 R CA -0.772 55.293 56.100 -0.058 0.000 0.931 232 R CB 1.556 31.858 30.300 0.004 0.000 1.206 232 R HN 0.436 nan 8.270 nan 0.000 0.474 233 T N -1.560 112.986 114.554 -0.014 0.000 2.698 233 T HA 0.201 4.501 4.350 -0.085 0.000 0.295 233 T C 1.415 176.121 174.700 0.009 0.000 1.007 233 T CA -0.065 62.036 62.100 0.003 0.000 0.980 233 T CB 0.956 69.836 68.868 0.021 0.000 1.036 233 T HN 0.641 nan 8.240 nan 0.000 0.526 234 A N 0.349 123.175 122.820 0.010 0.000 1.972 234 A HA -0.043 4.227 4.320 -0.085 0.000 0.219 234 A C 1.703 179.297 177.584 0.016 0.000 1.169 234 A CA 1.451 53.494 52.037 0.010 0.000 0.635 234 A CB -0.863 18.143 19.000 0.009 0.000 0.810 234 A HN 0.850 nan 8.150 nan 0.000 0.446 235 D N -0.871 119.542 120.400 0.021 0.000 2.324 235 D HA 0.280 4.870 4.640 -0.085 0.000 0.235 235 D C 1.320 177.643 176.300 0.039 0.000 1.095 235 D CA 0.919 54.935 54.000 0.027 0.000 0.871 235 D CB -0.320 40.495 40.800 0.026 0.000 0.906 235 D HN 0.561 nan 8.370 nan 0.000 0.522 236 G N 1.283 110.109 108.800 0.044 0.000 2.168 236 G HA2 -0.254 3.655 3.960 -0.085 0.000 0.257 236 G HA3 -0.254 3.655 3.960 -0.085 0.000 0.257 236 G C -0.127 174.807 174.900 0.057 0.000 0.997 236 G CA 0.071 45.215 45.100 0.074 0.000 0.708 236 G HN 0.278 nan 8.290 nan 0.000 0.520 237 D N -0.173 120.248 120.400 0.035 0.000 2.348 237 D HA 0.401 4.990 4.640 -0.085 0.000 0.249 237 D C 1.353 177.659 176.300 0.011 0.000 1.110 237 D CA -0.572 53.445 54.000 0.028 0.000 0.967 237 D CB 0.862 41.690 40.800 0.047 0.000 1.139 237 D HN 0.164 nan 8.370 nan 0.000 0.466 238 L N 0.801 122.030 121.223 0.010 0.000 2.525 238 L HA 0.056 4.346 4.340 -0.085 0.000 0.278 238 L C 1.147 177.984 176.870 -0.056 0.000 1.218 238 L CA 0.006 54.819 54.840 -0.044 0.000 0.878 238 L CB 0.542 42.611 42.059 0.016 0.000 1.127 238 L HN 0.522 nan 8.230 nan 0.000 0.492 239 A N 2.575 125.232 122.820 -0.271 0.000 2.431 239 A HA 0.560 4.829 4.320 -0.085 0.000 0.239 239 A C 0.657 177.638 177.584 -1.005 0.000 1.230 239 A CA 0.554 52.357 52.037 -0.391 0.000 0.928 239 A CB 0.392 19.275 19.000 -0.196 0.000 1.006 239 A HN 0.868 nan 8.150 nan 0.000 0.520 240 G N -2.332 105.802 108.800 -1.110 0.000 2.430 240 G HA2 0.477 4.386 3.960 -0.085 0.000 0.300 240 G HA3 0.477 4.386 3.960 -0.085 0.000 0.300 240 G C -0.916 173.773 174.900 -0.351 0.000 1.330 240 G CA 0.435 44.905 45.100 -1.050 0.000 0.813 240 G HN 0.386 nan 8.290 nan 0.000 0.487 241 T N -1.748 112.835 114.554 0.049 0.000 2.716 241 T HA 0.564 4.863 4.350 -0.085 0.000 0.286 241 T C -0.371 174.645 174.700 0.527 0.000 1.052 241 T CA -0.200 62.128 62.100 0.380 0.000 1.024 241 T CB 1.389 70.500 68.868 0.406 0.000 1.349 241 T HN 0.873 nan 8.240 nan 0.000 0.525 242 V N 3.528 123.776 119.914 0.557 0.000 2.617 242 V HA 0.114 4.184 4.120 -0.085 0.000 0.304 242 V C 0.976 177.231 176.094 0.268 0.000 1.040 242 V CA -0.006 62.535 62.300 0.402 0.000 1.149 242 V CB -0.117 31.859 31.823 0.256 0.000 0.914 242 V HN 0.770 nan 8.190 nan 0.000 0.487 243 H N 7.911 127.036 119.070 0.092 0.000 2.790 243 H HA 0.085 4.590 4.556 -0.085 0.000 0.358 243 H C -1.664 173.695 175.328 0.051 0.000 1.103 243 H CA -1.476 54.611 56.048 0.065 0.000 1.426 243 H CB 1.731 31.488 29.762 -0.008 0.000 1.424 243 H HN 0.381 nan 8.280 nan 0.000 0.599 244 P HA -0.131 nan 4.420 nan 0.000 0.218 244 P C 1.012 178.412 177.300 0.166 0.000 1.148 244 P CA 1.483 64.581 63.100 -0.004 0.000 0.822 244 P CB 0.186 31.823 31.700 -0.106 0.000 0.784 245 Q N -1.631 118.388 119.800 0.366 0.000 2.369 245 Q HA -0.040 4.249 4.340 -0.085 0.000 0.206 245 Q C 1.729 177.761 176.000 0.053 0.000 0.963 245 Q CA 0.602 56.512 55.803 0.177 0.000 0.894 245 Q CB -0.328 28.465 28.738 0.092 0.000 0.965 245 Q HN 0.224 nan 8.270 nan 0.000 0.475 246 L N 0.041 121.318 121.223 0.090 0.000 2.357 246 L HA 0.098 4.388 4.340 -0.085 0.000 0.211 246 L C 0.594 177.517 176.870 0.087 0.000 1.075 246 L CA 0.633 55.456 54.840 -0.028 0.000 0.830 246 L CB 0.080 42.000 42.059 -0.233 0.000 0.996 246 L HN -0.026 nan 8.230 nan 0.000 0.467 247 Q N 1.150 121.014 119.800 0.108 0.000 2.283 247 Q HA -0.015 4.274 4.340 -0.085 0.000 0.301 247 Q C 0.047 176.031 176.000 -0.027 0.000 1.063 247 Q CA 1.362 57.201 55.803 0.059 0.000 0.952 247 Q CB -0.087 28.695 28.738 0.074 0.000 1.166 247 Q HN 0.454 nan 8.270 nan 0.000 0.381 248 D N 2.370 122.710 120.400 -0.101 0.000 3.028 248 D HA -0.206 4.383 4.640 -0.085 0.000 0.207 248 D C -0.570 175.506 176.300 -0.374 0.000 1.100 248 D CA 1.188 55.051 54.000 -0.230 0.000 0.995 248 D CB -1.151 39.484 40.800 -0.275 0.000 1.108 248 D HN 0.770 nan 8.370 nan 0.000 0.421 249 H N 0.504 119.524 119.070 -0.083 0.000 2.490 249 H HA 0.187 4.693 4.556 -0.085 0.000 0.285 249 H C -0.250 175.006 175.328 -0.119 0.000 1.127 249 H CA -0.379 55.616 56.048 -0.088 0.000 0.993 249 H CB -0.051 29.649 29.762 -0.102 0.000 1.653 249 H HN 0.146 nan 8.280 nan 0.000 0.557 250 D N 0.375 120.726 120.400 -0.082 0.000 2.525 250 D HA -0.092 4.497 4.640 -0.085 0.000 0.235 250 D C 0.474 176.740 176.300 -0.058 0.000 1.137 250 D CA 0.595 54.467 54.000 -0.213 0.000 0.868 250 D CB 0.240 40.864 40.800 -0.293 0.000 1.180 250 D HN 0.158 nan 8.370 nan 0.000 0.465 251 F N -1.151 118.722 119.950 -0.129 0.000 2.656 251 F HA -0.259 4.217 4.527 -0.084 0.000 0.381 251 F C 0.667 176.561 175.800 0.158 0.000 0.603 251 F CA 0.699 58.629 58.000 -0.117 0.000 1.335 251 F CB -1.674 37.111 39.000 -0.360 0.000 1.836 251 F HN 0.384 nan 8.300 nan 0.000 0.290 252 E N 1.616 121.944 120.200 0.213 0.000 2.242 252 E HA 0.368 4.667 4.350 -0.085 0.000 0.275 252 E C -2.286 174.291 176.600 -0.037 0.000 1.002 252 E CA -2.078 54.425 56.400 0.172 0.000 0.841 252 E CB 0.684 30.443 29.700 0.099 0.000 1.109 252 E HN -0.204 nan 8.360 nan 0.000 0.394 253 P HA -0.048 nan 4.420 nan 0.000 0.264 253 P C -1.029 176.025 177.300 -0.410 0.000 1.193 253 P CA -0.009 62.747 63.100 -0.573 0.000 0.763 253 P CB 0.295 31.801 31.700 -0.323 0.000 0.810 254 L N 4.912 125.844 121.223 -0.485 0.000 2.305 254 L HA 0.447 4.736 4.340 -0.085 0.000 0.284 254 L C -0.271 176.413 176.870 -0.310 0.000 1.013 254 L CA -0.389 54.201 54.840 -0.416 0.000 0.819 254 L CB 0.931 42.646 42.059 -0.573 0.000 1.227 254 L HN 0.252 nan 8.230 nan 0.000 0.417 255 R N 4.955 125.355 120.500 -0.166 0.000 2.604 255 R HA 0.586 4.875 4.340 -0.085 0.000 0.287 255 R C -2.447 173.932 176.300 0.131 0.000 0.970 255 R CA -2.009 54.076 56.100 -0.024 0.000 0.946 255 R CB 0.634 30.903 30.300 -0.052 0.000 1.127 255 R HN 0.445 nan 8.270 nan 0.000 0.473 256 P HA -0.069 nan 4.420 nan 0.000 0.264 256 P C 0.615 177.941 177.300 0.044 0.000 1.183 256 P CA 1.189 64.366 63.100 0.129 0.000 0.763 256 P CB 0.534 32.236 31.700 0.004 0.000 0.807 257 G N 1.550 110.362 108.800 0.021 0.000 2.195 257 G HA2 -0.223 3.686 3.960 -0.085 0.000 0.246 257 G HA3 -0.223 3.686 3.960 -0.085 0.000 0.246 257 G C 0.030 174.915 174.900 -0.025 0.000 0.984 257 G CA -0.293 44.800 45.100 -0.011 0.000 0.633 257 G HN 0.552 nan 8.290 nan 0.000 0.525 258 E N 1.484 121.673 120.200 -0.018 0.000 2.313 258 E HA 0.416 4.715 4.350 -0.085 0.000 0.272 258 E C -2.491 174.026 176.600 -0.138 0.000 1.038 258 E CA -1.924 54.418 56.400 -0.096 0.000 0.863 258 E CB 1.130 30.753 29.700 -0.128 0.000 1.060 258 E HN 0.125 nan 8.360 nan 0.000 0.402 259 P HA 0.013 nan 4.420 nan 0.000 0.271 259 P C 0.066 177.143 177.300 -0.371 0.000 1.226 259 P CA 0.381 63.242 63.100 -0.398 0.000 0.765 259 P CB 0.291 31.440 31.700 -0.918 0.000 0.835 260 I N -1.436 118.965 120.570 -0.283 0.000 4.032 260 I HA 0.363 4.483 4.170 -0.085 0.000 0.313 260 I C -0.302 175.481 176.117 -0.557 0.000 1.272 260 I CA 0.306 61.324 61.300 -0.470 0.000 1.307 260 I CB 0.184 37.853 38.000 -0.552 0.000 1.155 260 I HN -0.049 nan 8.210 nan 0.000 0.431 261 F N 1.669 121.709 119.950 0.150 0.000 2.599 261 F HA 0.657 5.134 4.527 -0.085 0.000 0.311 261 F C -0.349 175.589 175.800 0.230 0.000 1.076 261 F CA -1.025 57.081 58.000 0.177 0.000 0.937 261 F CB 1.594 40.658 39.000 0.107 0.000 1.282 261 F HN -0.270 nan 8.300 nan 0.000 0.460 262 K N 2.544 123.171 120.400 0.379 0.000 2.394 262 K HA 0.601 4.871 4.320 -0.085 0.000 0.260 262 K C -1.396 175.272 176.600 0.112 0.000 0.967 262 K CA -0.198 56.225 56.287 0.227 0.000 0.855 262 K CB 0.611 33.154 32.500 0.072 0.000 1.101 262 K HN 0.646 nan 8.250 nan 0.000 0.433 263 L N 5.002 126.264 121.223 0.066 0.000 2.436 263 L HA 0.232 4.522 4.340 -0.085 0.000 0.265 263 L C 0.696 177.582 176.870 0.027 0.000 1.168 263 L CA -0.567 54.228 54.840 -0.075 0.000 0.815 263 L CB 0.241 42.285 42.059 -0.025 0.000 1.109 263 L HN 0.666 nan 8.230 nan 0.000 0.462 264 F N -0.084 119.900 119.950 0.056 0.000 2.333 264 F HA -0.172 4.304 4.527 -0.085 0.000 0.300 264 F C 2.636 178.458 175.800 0.036 0.000 1.083 264 F CA 1.032 59.057 58.000 0.041 0.000 1.395 264 F CB -1.077 37.941 39.000 0.029 0.000 1.056 264 F HN 0.628 nan 8.300 nan 0.000 0.529 265 S N -1.051 114.758 115.700 0.182 0.000 2.522 265 S HA 0.311 4.730 4.470 -0.085 0.000 0.227 265 S C 1.930 176.588 174.600 0.098 0.000 0.986 265 S CA 0.673 58.944 58.200 0.119 0.000 0.929 265 S CB -0.148 63.100 63.200 0.080 0.000 0.769 265 S HN 0.565 nan 8.310 nan 0.000 0.529 266 G N 0.641 109.505 108.800 0.107 0.000 2.253 266 G HA2 -0.184 3.726 3.960 -0.085 0.000 0.209 266 G HA3 -0.184 3.726 3.960 -0.085 0.000 0.209 266 G C -0.269 174.685 174.900 0.090 0.000 0.997 266 G CA -0.158 44.998 45.100 0.094 0.000 0.640 266 G HN 0.621 nan 8.290 nan 0.000 0.496 267 E N 1.301 121.552 120.200 0.084 0.000 2.373 267 E HA 0.480 4.780 4.350 -0.085 0.000 0.263 267 E C -0.932 175.739 176.600 0.119 0.000 1.073 267 E CA -0.497 55.954 56.400 0.085 0.000 0.894 267 E CB 0.839 30.579 29.700 0.066 0.000 1.008 267 E HN 0.196 nan 8.360 nan 0.000 0.420 268 D N 1.052 121.528 120.400 0.126 0.000 2.210 268 D HA 0.223 4.812 4.640 -0.085 0.000 0.249 268 D C -0.755 175.620 176.300 0.125 0.000 1.062 268 D CA -0.421 53.676 54.000 0.162 0.000 0.891 268 D CB 1.631 42.501 40.800 0.117 0.000 1.186 268 D HN 0.029 nan 8.370 nan 0.000 0.432 269 V N 3.107 123.122 119.914 0.169 0.000 2.394 269 V HA 0.322 4.391 4.120 -0.085 0.000 0.282 269 V C 0.331 176.482 176.094 0.094 0.000 1.031 269 V CA -0.722 61.678 62.300 0.167 0.000 0.881 269 V CB 1.066 33.081 31.823 0.320 0.000 0.982 269 V HN 0.295 nan 8.190 nan 0.000 0.451 270 L N 3.957 125.216 121.223 0.059 0.000 2.360 270 L HA 0.484 4.773 4.340 -0.085 0.000 0.271 270 L C -0.358 176.559 176.870 0.079 0.000 1.057 270 L CA -0.908 53.945 54.840 0.023 0.000 0.803 270 L CB 0.944 43.002 42.059 -0.002 0.000 1.207 270 L HN 0.567 nan 8.230 nan 0.000 0.445 271 Y N 1.459 121.720 120.300 -0.064 0.000 2.544 271 Y HA -0.028 4.471 4.550 -0.084 0.000 0.330 271 Y C 0.725 176.615 175.900 -0.016 0.000 1.136 271 Y CA 0.051 58.132 58.100 -0.033 0.000 1.417 271 Y CB 0.493 38.913 38.460 -0.066 0.000 1.229 271 Y HN 0.585 nan 8.280 nan 0.000 0.532 272 E N 3.585 123.456 120.200 -0.548 0.000 2.548 272 E HA 0.195 4.494 4.350 -0.085 0.000 0.206 272 E C 0.725 176.962 176.600 -0.605 0.000 1.005 272 E CA -0.185 55.952 56.400 -0.437 0.000 0.951 272 E CB 0.353 29.935 29.700 -0.198 0.000 1.035 272 E HN 0.887 nan 8.360 nan 0.000 0.470 273 G N 0.775 108.796 108.800 -1.298 0.000 2.667 273 G HA2 -0.073 3.837 3.960 -0.085 0.000 0.250 273 G HA3 -0.073 3.837 3.960 -0.085 0.000 0.250 273 G C 0.247 174.964 174.900 -0.304 0.000 1.212 273 G CA -0.303 44.357 45.100 -0.734 0.000 0.874 273 G HN -0.011 nan 8.290 nan 0.000 0.561 274 D N -1.201 119.137 120.400 -0.104 0.000 2.333 274 D HA 0.095 4.684 4.640 -0.085 0.000 0.208 274 D C 1.500 177.810 176.300 0.016 0.000 0.984 274 D CA 1.076 55.052 54.000 -0.041 0.000 0.873 274 D CB 0.393 41.182 40.800 -0.020 0.000 0.935 274 D HN 0.425 nan 8.370 nan 0.000 0.521 275 S N -0.975 114.772 115.700 0.078 0.000 2.651 275 S HA 0.508 4.927 4.470 -0.085 0.000 0.279 275 S C -0.323 174.373 174.600 0.160 0.000 1.148 275 S CA -0.952 57.309 58.200 0.102 0.000 0.837 275 S CB 1.533 64.785 63.200 0.088 0.000 1.138 275 S HN -0.051 nan 8.310 nan 0.000 0.478 276 I N 2.137 122.758 120.570 0.085 0.000 2.618 276 I HA 0.311 4.430 4.170 -0.085 0.000 0.284 276 I C 0.226 176.330 176.117 -0.021 0.000 1.146 276 I CA -0.179 61.117 61.300 -0.008 0.000 1.425 276 I CB 0.788 38.749 38.000 -0.065 0.000 1.383 276 I HN 0.651 nan 8.210 nan 0.000 0.562 277 V N 4.427 124.240 119.914 -0.168 0.000 3.155 277 V HA 0.522 4.592 4.120 -0.085 0.000 0.313 277 V C -1.443 174.445 176.094 -0.344 0.000 1.162 277 V CA -0.818 61.440 62.300 -0.070 0.000 1.048 277 V CB 2.015 33.842 31.823 0.006 0.000 1.092 277 V HN 0.459 nan 8.190 nan 0.000 0.447 278 Y N 0.848 121.183 120.300 0.059 0.000 2.555 278 Y HA 0.634 5.134 4.550 -0.084 0.000 0.326 278 Y C -2.647 173.222 175.900 -0.050 0.000 0.984 278 Y CA -2.632 55.503 58.100 0.059 0.000 1.298 278 Y CB 1.465 40.107 38.460 0.303 0.000 1.094 278 Y HN 0.458 nan 8.280 nan 0.000 0.500 279 P HA 0.169 nan 4.420 nan 0.000 0.271 279 P C -0.639 176.474 177.300 -0.311 0.000 1.216 279 P CA 0.047 63.043 63.100 -0.173 0.000 0.771 279 P CB 1.276 32.668 31.700 -0.513 0.000 0.864 280 V N 4.153 123.899 119.914 -0.281 0.000 2.962 280 V HA 0.413 4.482 4.120 -0.085 0.000 0.313 280 V C -0.370 175.607 176.094 -0.196 0.000 1.099 280 V CA -0.599 61.325 62.300 -0.626 0.000 0.971 280 V CB 1.113 32.285 31.823 -1.086 0.000 1.028 280 V HN 0.431 nan 8.190 nan 0.000 0.430 281 F N 1.614 121.408 119.950 -0.260 0.000 2.983 281 F HA -0.184 4.292 4.527 -0.085 0.000 0.288 281 F C 0.372 176.188 175.800 0.026 0.000 0.980 281 F CA 0.182 58.138 58.000 -0.074 0.000 0.965 281 F CB -1.250 37.798 39.000 0.080 0.000 0.967 281 F HN 0.274 nan 8.300 nan 0.000 0.800 282 I N 1.474 122.092 120.570 0.081 0.000 2.421 282 I HA 0.057 4.176 4.170 -0.085 0.000 0.291 282 I C 1.197 177.399 176.117 0.143 0.000 1.089 282 I CA 0.294 61.654 61.300 0.100 0.000 1.354 282 I CB 0.278 38.248 38.000 -0.050 0.000 1.413 282 I HN 0.493 nan 8.210 nan 0.000 0.513 283 N N 4.030 122.860 118.700 0.216 0.000 2.771 283 N HA -0.180 4.509 4.740 -0.085 0.000 0.249 283 N C -0.223 175.473 175.510 0.310 0.000 1.069 283 N CA 0.063 53.311 53.050 0.330 0.000 0.688 283 N CB -0.262 38.409 38.487 0.308 0.000 0.928 283 N HN 0.644 nan 8.380 nan 0.000 0.551 284 E N 0.572 120.923 120.200 0.251 0.000 2.223 284 E HA 0.521 4.820 4.350 -0.085 0.000 0.282 284 E C 1.055 177.786 176.600 0.218 0.000 1.046 284 E CA 0.370 56.810 56.400 0.067 0.000 0.857 284 E CB 0.974 30.429 29.700 -0.408 0.000 1.055 284 E HN 0.327 nan 8.360 nan 0.000 0.409 285 A N 5.113 128.012 122.820 0.132 0.000 1.903 285 A HA -0.268 4.001 4.320 -0.085 0.000 0.219 285 A C 2.091 179.735 177.584 0.101 0.000 1.191 285 A CA 2.368 54.431 52.037 0.042 0.000 0.638 285 A CB -1.118 17.838 19.000 -0.072 0.000 0.823 285 A HN 0.826 nan 8.150 nan 0.000 0.451 286 A N -2.457 120.382 122.820 0.032 0.000 2.172 286 A HA 0.048 4.317 4.320 -0.085 0.000 0.216 286 A C 1.737 179.540 177.584 0.366 0.000 1.154 286 A CA 1.205 53.305 52.037 0.104 0.000 0.701 286 A CB -0.503 18.493 19.000 -0.006 0.000 0.789 286 A HN 0.598 nan 8.150 nan 0.000 0.465 287 Y N -2.510 117.907 120.300 0.195 0.000 2.462 287 Y HA 0.121 4.620 4.550 -0.085 0.000 0.261 287 Y C 1.612 177.653 175.900 0.235 0.000 1.146 287 Y CA -0.932 57.268 58.100 0.166 0.000 1.283 287 Y CB -0.910 37.621 38.460 0.119 0.000 1.090 287 Y HN 0.403 nan 8.280 nan 0.000 0.526 288 Y N 1.450 121.894 120.300 0.241 0.000 2.081 288 Y HA -0.294 4.205 4.550 -0.085 0.000 0.280 288 Y C 2.461 178.317 175.900 -0.073 0.000 1.163 288 Y CA 2.060 60.198 58.100 0.062 0.000 1.135 288 Y CB -0.655 37.735 38.460 -0.116 0.000 0.970 288 Y HN 0.331 nan 8.280 nan 0.000 0.498 289 E N 0.171 120.453 120.200 0.137 0.000 2.347 289 E HA -0.140 4.159 4.350 -0.085 0.000 0.196 289 E C 1.350 177.978 176.600 0.045 0.000 1.008 289 E CA 1.047 57.466 56.400 0.031 0.000 0.852 289 E CB -0.301 29.457 29.700 0.098 0.000 0.783 289 E HN 0.391 nan 8.360 nan 0.000 0.505 290 K N 0.038 120.491 120.400 0.090 0.000 2.444 290 K HA 0.042 4.312 4.320 -0.085 0.000 0.193 290 K C -0.369 176.324 176.600 0.155 0.000 1.024 290 K CA 0.136 56.474 56.287 0.084 0.000 1.077 290 K CB 0.049 32.521 32.500 -0.047 0.000 0.833 290 K HN 0.237 nan 8.250 nan 0.000 0.517 291 H N -0.662 118.455 119.070 0.078 0.000 2.826 291 H HA -0.124 4.381 4.556 -0.085 0.000 0.306 291 H C -1.082 174.254 175.328 0.013 0.000 1.235 291 H CA 0.493 56.581 56.048 0.067 0.000 1.150 291 H CB -1.950 27.823 29.762 0.017 0.000 1.409 291 H HN -0.075 nan 8.280 nan 0.000 0.420 292 V N 0.169 120.140 119.914 0.095 0.000 2.447 292 V HA 0.434 4.504 4.120 -0.085 0.000 0.292 292 V C 0.883 176.934 176.094 -0.072 0.000 1.021 292 V CA 0.349 62.637 62.300 -0.020 0.000 0.850 292 V CB 1.660 33.444 31.823 -0.065 0.000 1.005 292 V HN 0.475 nan 8.190 nan 0.000 0.426 293 A N 5.260 127.807 122.820 -0.455 0.000 1.984 293 A HA 0.562 4.831 4.320 -0.085 0.000 0.214 293 A C 0.444 177.997 177.584 -0.051 0.000 1.173 293 A CA 1.027 52.595 52.037 -0.781 0.000 0.673 293 A CB 0.162 18.526 19.000 -1.059 0.000 0.830 293 A HN 1.107 nan 8.150 nan 0.000 0.453 294 F N -3.821 116.080 119.950 -0.083 0.000 2.744 294 F HA 0.639 5.115 4.527 -0.085 0.000 0.311 294 F C -1.384 174.445 175.800 0.048 0.000 1.144 294 F CA -1.623 56.381 58.000 0.006 0.000 0.938 294 F CB 0.574 39.526 39.000 -0.080 0.000 1.292 294 F HN -0.143 nan 8.300 nan 0.000 0.444 295 L N 2.360 123.756 121.223 0.288 0.000 2.325 295 L HA 0.532 4.821 4.340 -0.085 0.000 0.279 295 L C -0.286 176.778 176.870 0.323 0.000 1.054 295 L CA -0.914 54.076 54.840 0.250 0.000 0.804 295 L CB 1.616 43.889 42.059 0.357 0.000 1.200 295 L HN 0.618 nan 8.230 nan 0.000 0.436 296 K N 1.805 122.367 120.400 0.271 0.000 2.201 296 K HA 0.405 4.674 4.320 -0.085 0.000 0.278 296 K C -0.286 176.492 176.600 0.298 0.000 1.027 296 K CA -0.328 56.117 56.287 0.263 0.000 0.909 296 K CB 1.542 34.169 32.500 0.212 0.000 1.062 296 K HN 0.711 nan 8.250 nan 0.000 0.465 297 S N 1.153 117.054 115.700 0.335 0.000 2.599 297 S HA 0.375 4.795 4.470 -0.085 0.000 0.294 297 S C -0.923 173.912 174.600 0.391 0.000 1.094 297 S CA -1.103 57.347 58.200 0.417 0.000 0.931 297 S CB 1.467 65.043 63.200 0.627 0.000 1.093 297 S HN 0.612 nan 8.310 nan 0.000 0.488 298 E N 0.716 121.088 120.200 0.286 0.000 2.179 298 E HA 0.416 4.715 4.350 -0.085 0.000 0.275 298 E C -0.906 175.713 176.600 0.032 0.000 0.945 298 E CA -0.989 55.541 56.400 0.216 0.000 0.792 298 E CB 1.284 31.061 29.700 0.127 0.000 1.125 298 E HN 0.613 nan 8.360 nan 0.000 0.397 299 K N 4.850 125.134 120.400 -0.194 0.000 2.285 299 K HA 0.271 4.540 4.320 -0.085 0.000 0.286 299 K C -0.463 175.939 176.600 -0.330 0.000 1.072 299 K CA -0.471 55.450 56.287 -0.609 0.000 0.913 299 K CB 0.385 32.208 32.500 -1.129 0.000 1.067 299 K HN 0.706 nan 8.250 nan 0.000 0.479 300 I N 0.858 121.247 120.570 -0.301 0.000 2.647 300 I HA 0.481 4.601 4.170 -0.085 0.000 0.295 300 I C -0.969 175.040 176.117 -0.180 0.000 1.078 300 I CA -1.262 59.932 61.300 -0.177 0.000 1.048 300 I CB 2.036 39.970 38.000 -0.111 0.000 1.239 300 I HN 0.512 nan 8.210 nan 0.000 0.421 301 R N 5.169 125.588 120.500 -0.135 0.000 2.202 301 R HA 0.634 4.923 4.340 -0.085 0.000 0.334 301 R C -0.812 175.417 176.300 -0.117 0.000 1.036 301 R CA -0.483 55.544 56.100 -0.123 0.000 0.878 301 R CB 1.268 31.512 30.300 -0.095 0.000 1.067 301 R HN 0.729 nan 8.270 nan 0.000 0.457 302 V N 0.945 120.775 119.914 -0.140 0.000 2.769 302 V HA 0.579 4.649 4.120 -0.085 0.000 0.312 302 V C -0.263 175.701 176.094 -0.216 0.000 1.058 302 V CA -0.714 61.493 62.300 -0.155 0.000 0.952 302 V CB 2.036 33.769 31.823 -0.150 0.000 1.019 302 V HN 0.660 nan 8.190 nan 0.000 0.445 303 T N 3.397 117.830 114.554 -0.201 0.000 2.743 303 T HA 0.546 4.845 4.350 -0.085 0.000 0.293 303 T C -0.189 174.323 174.700 -0.314 0.000 0.945 303 T CA -0.186 61.766 62.100 -0.246 0.000 1.030 303 T CB 1.042 69.820 68.868 -0.149 0.000 0.912 303 T HN 0.701 nan 8.240 nan 0.000 0.483 304 V N 7.305 126.894 119.914 -0.541 0.000 2.350 304 V HA 0.299 4.369 4.120 -0.085 0.000 0.276 304 V C -2.106 173.808 176.094 -0.301 0.000 1.028 304 V CA -2.278 59.679 62.300 -0.572 0.000 0.860 304 V CB 0.917 31.997 31.823 -1.239 0.000 0.990 304 V HN 0.679 nan 8.190 nan 0.000 0.453 305 P HA 0.132 nan 4.420 nan 0.000 0.267 305 P C -0.103 177.337 177.300 0.233 0.000 1.200 305 P CA 0.126 63.260 63.100 0.057 0.000 0.772 305 P CB 0.501 32.243 31.700 0.069 0.000 0.855 306 A N 3.217 126.155 122.820 0.197 0.000 2.445 306 A HA 0.273 4.542 4.320 -0.085 0.000 0.242 306 A C -0.126 177.553 177.584 0.160 0.000 1.075 306 A CA -0.050 52.124 52.037 0.228 0.000 0.777 306 A CB -0.468 18.616 19.000 0.139 0.000 1.013 306 A HN 0.533 nan 8.150 nan 0.000 0.493 307 L N 3.076 124.326 121.223 0.046 0.000 2.337 307 L HA 0.370 4.659 4.340 -0.085 0.000 0.269 307 L C -0.909 175.960 176.870 -0.001 0.000 1.018 307 L CA 0.035 54.891 54.840 0.027 0.000 0.876 307 L CB 0.260 42.325 42.059 0.010 0.000 1.236 307 L HN 0.567 nan 8.230 nan 0.000 0.436 308 L N 2.427 123.655 121.223 0.009 0.000 2.334 308 L HA 0.574 4.863 4.340 -0.085 0.000 0.273 308 L C 0.589 177.431 176.870 -0.048 0.000 1.013 308 L CA -0.858 53.971 54.840 -0.019 0.000 0.816 308 L CB 1.925 43.986 42.059 0.003 0.000 1.278 308 L HN 0.519 nan 8.230 nan 0.000 0.431 309 R N 0.000 120.453 120.500 -0.078 0.000 2.786 309 R HA 0.000 4.289 4.340 -0.085 0.000 0.208 309 R CA 0.000 56.045 56.100 -0.091 0.000 0.921 309 R CB 0.000 30.241 30.300 -0.098 0.000 0.687 309 R HN 0.000 nan 8.270 nan 0.000 0.535