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 2w1p_1_A DATA FIRST_RESID 11 DATA SEQUENCE GQAEIKPEDA PYITNAYKPA YARWGFGSDS VRNHFIAMSG EFVGTFLFLW DATA SEQUENCE SAFVIAQIAN QAPETPDGGS NPAQLIMISF GFGFGVMVGV FITYRVSGGN DATA SEQUENCE LNPAVTLALV LARAIPPFRG ILMAFTQIVA GMAAAGAASA MTPGEIAFAN DATA SEQUENCE ALGGGASRTR GLFLEAFGTA ILCLTVLMLA VEKHRATWFA PFVIGIALLI DATA SEQUENCE AHLICIYYTG AGLNPARSFG PAVAARSFPN YHWIYWLGPI LGAFLAYSIW DATA SEQUENCE QMWKWLNYQT TNP 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 11 G HA2 0.000 nan 3.960 nan 0.000 0.244 11 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 11 G C 0.000 174.898 174.900 -0.003 0.000 0.946 11 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 12 Q N 0.017 119.815 119.800 -0.003 0.000 2.348 12 Q HA 0.749 5.086 4.340 -0.005 0.000 0.271 12 Q C -0.711 175.286 176.000 -0.004 0.000 1.067 12 Q CA -0.674 55.127 55.803 -0.003 0.000 0.839 12 Q CB 2.588 31.325 28.738 -0.002 0.000 1.354 12 Q HN 0.293 nan 8.270 nan 0.000 0.447 13 A N 1.361 124.179 122.820 -0.005 0.000 2.317 13 A HA 0.313 4.630 4.320 -0.005 0.000 0.327 13 A C -0.598 176.984 177.584 -0.004 0.000 1.178 13 A CA -0.517 51.517 52.037 -0.006 0.000 0.817 13 A CB 0.910 19.905 19.000 -0.008 0.000 1.189 13 A HN 0.752 nan 8.150 nan 0.000 0.489 14 E N 2.128 122.327 120.200 -0.003 0.000 2.360 14 E HA 0.236 4.583 4.350 -0.005 0.000 0.269 14 E C -0.849 175.752 176.600 0.002 0.000 1.022 14 E CA -0.234 56.166 56.400 -0.001 0.000 0.887 14 E CB 0.371 30.071 29.700 -0.001 0.000 0.990 14 E HN 0.452 nan 8.360 nan 0.000 0.426 15 I N 5.352 125.925 120.570 0.005 0.000 2.330 15 I HA 0.190 4.357 4.170 -0.005 0.000 0.289 15 I C 0.315 176.440 176.117 0.012 0.000 1.001 15 I CA -0.761 60.545 61.300 0.011 0.000 1.193 15 I CB 0.949 38.957 38.000 0.013 0.000 1.345 15 I HN 0.411 nan 8.210 nan 0.000 0.461 16 K N 7.550 127.961 120.400 0.017 0.000 2.436 16 K HA 0.106 4.423 4.320 -0.005 0.000 0.275 16 K C -1.488 175.122 176.600 0.017 0.000 0.999 16 K CA -1.254 55.043 56.287 0.016 0.000 0.980 16 K CB 0.679 33.192 32.500 0.021 0.000 0.919 16 K HN 0.243 nan 8.250 nan 0.000 0.484 17 P HA -0.220 nan 4.420 nan 0.000 0.216 17 P C 1.068 178.364 177.300 -0.007 0.000 1.150 17 P CA 1.341 64.440 63.100 -0.001 0.000 0.843 17 P CB 0.169 31.867 31.700 -0.003 0.000 0.787 18 E N -0.530 119.673 120.200 0.005 0.000 2.338 18 E HA -0.176 4.171 4.350 -0.005 0.000 0.197 18 E C 0.547 177.156 176.600 0.015 0.000 1.007 18 E CA 1.184 57.586 56.400 0.004 0.000 0.849 18 E CB -0.796 28.919 29.700 0.025 0.000 0.774 18 E HN 0.284 nan 8.360 nan 0.000 0.506 19 D N 0.749 121.185 120.400 0.059 0.000 2.379 19 D HA 0.207 4.844 4.640 -0.005 0.000 0.208 19 D C 1.675 178.021 176.300 0.076 0.000 1.065 19 D CA 0.744 54.846 54.000 0.170 0.000 0.848 19 D CB 0.393 41.303 40.800 0.183 0.000 0.949 19 D HN 0.256 nan 8.370 nan 0.000 0.509 20 A N 2.053 124.867 122.820 -0.010 0.000 1.917 20 A HA -0.133 4.184 4.320 -0.005 0.000 0.219 20 A C -0.257 177.276 177.584 -0.084 0.000 1.182 20 A CA 1.267 53.287 52.037 -0.029 0.000 0.633 20 A CB -1.391 17.591 19.000 -0.030 0.000 0.819 20 A HN 0.159 nan 8.150 nan 0.000 0.448 21 P HA -0.160 nan 4.420 nan 0.000 0.218 21 P C 0.576 177.724 177.300 -0.253 0.000 1.148 21 P CA 1.069 64.007 63.100 -0.270 0.000 0.822 21 P CB -0.219 31.232 31.700 -0.415 0.000 0.784 22 Y N -1.708 118.580 120.300 -0.020 0.000 2.571 22 Y HA -0.051 4.496 4.550 -0.005 0.000 0.294 22 Y C 2.099 177.973 175.900 -0.044 0.000 1.141 22 Y CA 0.418 58.495 58.100 -0.038 0.000 1.308 22 Y CB -0.631 37.794 38.460 -0.058 0.000 1.002 22 Y HN -0.013 nan 8.280 nan 0.000 0.551 23 I N -1.848 118.764 120.570 0.071 0.000 3.300 23 I HA -0.052 4.115 4.170 -0.005 0.000 0.279 23 I C 1.896 178.025 176.117 0.019 0.000 1.172 23 I CA 0.866 62.187 61.300 0.036 0.000 1.431 23 I CB -1.157 36.859 38.000 0.027 0.000 1.240 23 I HN 0.030 nan 8.210 nan 0.000 0.453 24 T N 1.821 116.376 114.554 0.002 0.000 2.904 24 T HA 0.016 4.363 4.350 -0.005 0.000 0.267 24 T C 0.854 175.558 174.700 0.007 0.000 1.059 24 T CA 0.708 62.807 62.100 -0.001 0.000 1.137 24 T CB -0.220 68.639 68.868 -0.016 0.000 0.879 24 T HN 0.149 nan 8.240 nan 0.000 0.467 25 N N 2.564 121.269 118.700 0.008 0.000 2.555 25 N HA 0.478 5.215 4.740 -0.005 0.000 0.244 25 N C -0.423 175.134 175.510 0.078 0.000 1.114 25 N CA -0.207 52.862 53.050 0.032 0.000 0.963 25 N CB 0.678 39.177 38.487 0.020 0.000 1.276 25 N HN 0.316 nan 8.380 nan 0.000 0.510 26 A N 2.038 124.900 122.820 0.070 0.000 2.498 26 A HA 0.006 4.323 4.320 -0.005 0.000 0.239 26 A C -0.359 177.329 177.584 0.173 0.000 1.068 26 A CA -0.075 52.024 52.037 0.105 0.000 0.766 26 A CB -0.070 18.963 19.000 0.055 0.000 1.003 26 A HN 0.629 nan 8.150 nan 0.000 0.497 27 Y N 3.255 123.640 120.300 0.142 0.000 2.676 27 Y HA 0.416 4.964 4.550 -0.005 0.000 0.338 27 Y C 0.422 176.501 175.900 0.297 0.000 1.057 27 Y CA -0.299 57.949 58.100 0.247 0.000 1.314 27 Y CB 0.059 38.722 38.460 0.339 0.000 1.164 27 Y HN 0.648 nan 8.280 nan 0.000 0.509 28 K N 5.945 126.228 120.400 -0.195 0.000 2.435 28 K HA 0.670 4.987 4.320 -0.005 0.000 0.251 28 K C -3.379 172.641 176.600 -0.967 0.000 0.954 28 K CA -2.336 53.721 56.287 -0.384 0.000 0.820 28 K CB 2.342 34.696 32.500 -0.244 0.000 1.292 28 K HN 0.139 nan 8.250 nan 0.000 0.436 29 P HA -0.019 nan 4.420 nan 0.000 0.271 29 P C 0.261 176.772 177.300 -1.315 0.000 1.216 29 P CA -0.071 61.947 63.100 -1.803 0.000 0.776 29 P CB 1.282 31.751 31.700 -2.053 0.000 0.881 30 A N 3.680 125.835 122.820 -1.109 0.000 1.940 30 A HA -0.236 4.081 4.320 -0.005 0.000 0.219 30 A C 1.914 178.564 177.584 -1.556 0.000 1.176 30 A CA 1.769 53.248 52.037 -0.929 0.000 0.631 30 A CB -1.882 16.826 19.000 -0.487 0.000 0.814 30 A HN 0.705 nan 8.150 nan 0.000 0.446 31 Y N -1.600 117.742 120.300 -1.597 0.000 2.403 31 Y HA 0.147 4.694 4.550 -0.005 0.000 0.291 31 Y C 2.289 177.773 175.900 -0.692 0.000 1.143 31 Y CA 0.204 57.392 58.100 -1.520 0.000 1.257 31 Y CB -1.188 36.718 38.460 -0.922 0.000 0.984 31 Y HN 0.192 nan 8.280 nan 0.000 0.550 32 A N 1.653 124.120 122.820 -0.588 0.000 2.070 32 A HA -0.116 4.201 4.320 -0.005 0.000 0.220 32 A C 1.832 179.299 177.584 -0.195 0.000 1.159 32 A CA 1.441 53.306 52.037 -0.287 0.000 0.656 32 A CB -0.545 18.252 19.000 -0.338 0.000 0.800 32 A HN 0.626 nan 8.150 nan 0.000 0.453 33 R N -2.865 117.481 120.500 -0.256 0.000 2.613 33 R HA 0.186 4.523 4.340 -0.005 0.000 0.361 33 R C -0.851 175.526 176.300 0.128 0.000 1.072 33 R CA -0.503 55.553 56.100 -0.073 0.000 1.089 33 R CB -0.542 29.713 30.300 -0.075 0.000 1.343 33 R HN 0.326 nan 8.270 nan 0.000 0.571 34 W N 1.978 123.274 121.300 -0.006 0.000 1.864 34 W HA 0.562 5.219 4.660 -0.005 0.000 0.425 34 W C 0.380 176.915 176.519 0.027 0.000 0.791 34 W CA -1.206 56.149 57.345 0.017 0.000 1.650 34 W CB 0.020 29.504 29.460 0.040 0.000 1.791 34 W HN 0.359 nan 8.180 nan 0.000 0.266 35 G N 0.695 109.622 108.800 0.212 0.000 2.940 35 G HA2 0.419 4.376 3.960 -0.005 0.000 0.164 35 G HA3 0.419 4.376 3.960 -0.005 0.000 0.164 35 G C -0.677 174.357 174.900 0.224 0.000 1.326 35 G CA -0.808 44.359 45.100 0.111 0.000 1.020 35 G HN -0.106 nan 8.290 nan 0.000 0.586 36 F N 0.938 120.925 119.950 0.061 0.000 2.629 36 F HA 0.361 4.885 4.527 -0.005 0.000 0.377 36 F C 1.665 177.482 175.800 0.028 0.000 1.101 36 F CA 0.874 58.897 58.000 0.039 0.000 1.301 36 F CB 0.239 39.259 39.000 0.033 0.000 1.062 36 F HN 0.874 nan 8.300 nan 0.000 0.583 37 G N 1.343 110.255 108.800 0.186 0.000 2.213 37 G HA2 -0.307 3.650 3.960 -0.005 0.000 0.226 37 G HA3 -0.307 3.650 3.960 -0.005 0.000 0.226 37 G C 1.344 176.252 174.900 0.014 0.000 0.992 37 G CA 0.258 45.407 45.100 0.082 0.000 0.632 37 G HN 0.581 nan 8.290 nan 0.000 0.511 38 S N 0.540 116.245 115.700 0.009 0.000 2.474 38 S HA 0.041 4.508 4.470 -0.005 0.000 0.235 38 S C 1.343 175.755 174.600 -0.314 0.000 0.997 38 S CA 1.361 59.474 58.200 -0.144 0.000 0.949 38 S CB -0.102 63.035 63.200 -0.106 0.000 0.766 38 S HN 0.488 nan 8.310 nan 0.000 0.517 39 D N 1.751 122.035 120.400 -0.192 0.000 2.328 39 D HA 0.090 4.727 4.640 -0.005 0.000 0.221 39 D C 0.711 176.920 176.300 -0.152 0.000 1.072 39 D CA 0.013 53.877 54.000 -0.227 0.000 0.850 39 D CB -0.056 40.750 40.800 0.010 0.000 0.922 39 D HN 0.398 nan 8.370 nan 0.000 0.516 40 S N -0.811 114.804 115.700 -0.142 0.000 2.573 40 S HA 0.050 4.517 4.470 -0.005 0.000 0.277 40 S C 1.700 176.310 174.600 0.016 0.000 1.346 40 S CA -0.742 57.435 58.200 -0.039 0.000 1.034 40 S CB 1.664 64.846 63.200 -0.031 0.000 0.879 40 S HN -0.076 nan 8.310 nan 0.000 0.528 41 V N 2.676 122.652 119.914 0.103 0.000 2.332 41 V HA -0.210 3.907 4.120 -0.005 0.000 0.248 41 V C 2.880 179.060 176.094 0.144 0.000 1.055 41 V CA 2.384 64.781 62.300 0.163 0.000 1.038 41 V CB -1.218 30.664 31.823 0.099 0.000 0.651 41 V HN 0.998 nan 8.190 nan 0.000 0.450 42 R N 0.420 120.967 120.500 0.078 0.000 2.094 42 R HA -0.224 4.113 4.340 -0.005 0.000 0.239 42 R C 2.211 178.572 176.300 0.102 0.000 1.137 42 R CA 2.271 58.427 56.100 0.093 0.000 0.943 42 R CB -0.366 29.964 30.300 0.049 0.000 0.850 42 R HN 0.528 nan 8.270 nan 0.000 0.433 43 N N -0.157 118.532 118.700 -0.018 0.000 2.188 43 N HA -0.141 4.596 4.740 -0.005 0.000 0.184 43 N C 1.697 177.095 175.510 -0.187 0.000 1.018 43 N CA 1.050 54.019 53.050 -0.135 0.000 0.858 43 N CB -0.429 37.900 38.487 -0.263 0.000 0.989 43 N HN 0.407 nan 8.380 nan 0.000 0.426 44 H N -0.258 118.770 119.070 -0.070 0.000 2.353 44 H HA -0.108 4.446 4.556 -0.004 0.000 0.300 44 H C 1.875 177.200 175.328 -0.005 0.000 1.090 44 H CA 0.846 56.849 56.048 -0.076 0.000 1.327 44 H CB -0.642 29.125 29.762 0.008 0.000 1.383 44 H HN 0.215 nan 8.280 nan 0.000 0.508 45 F N 1.239 121.240 119.950 0.085 0.000 2.134 45 F HA -0.145 4.379 4.527 -0.005 0.000 0.299 45 F C 2.437 178.268 175.800 0.052 0.000 1.097 45 F CA 0.887 58.921 58.000 0.057 0.000 1.264 45 F CB -0.535 38.490 39.000 0.041 0.000 1.001 45 F HN -0.033 nan 8.300 nan 0.000 0.479 46 I N 0.191 120.798 120.570 0.060 0.000 2.163 46 I HA -0.345 3.822 4.170 -0.005 0.000 0.243 46 I C 2.702 178.798 176.117 -0.035 0.000 1.085 46 I CA 1.341 62.643 61.300 0.003 0.000 1.347 46 I CB -0.962 37.097 38.000 0.099 0.000 1.044 46 I HN 0.236 nan 8.210 nan 0.000 0.408 47 A N 0.492 123.303 122.820 -0.016 0.000 1.902 47 A HA -0.225 4.092 4.320 -0.005 0.000 0.217 47 A C 2.352 179.954 177.584 0.031 0.000 1.181 47 A CA 1.709 53.785 52.037 0.066 0.000 0.623 47 A CB -0.598 18.339 19.000 -0.105 0.000 0.818 47 A HN 0.343 nan 8.150 nan 0.000 0.443 48 M N 0.363 119.926 119.600 -0.062 0.000 2.117 48 M HA -0.157 4.320 4.480 -0.005 0.000 0.262 48 M C 2.528 178.763 176.300 -0.107 0.000 1.065 48 M CA 1.844 57.107 55.300 -0.062 0.000 1.114 48 M CB -0.409 32.142 32.600 -0.081 0.000 1.361 48 M HN 0.658 nan 8.290 nan 0.000 0.408 49 S N 0.128 115.626 115.700 -0.337 0.000 2.382 49 S HA -0.078 4.389 4.470 -0.005 0.000 0.228 49 S C 2.034 176.629 174.600 -0.008 0.000 1.027 49 S CA 1.234 59.271 58.200 -0.272 0.000 0.991 49 S CB -1.301 61.600 63.200 -0.497 0.000 0.823 49 S HN 0.526 nan 8.310 nan 0.000 0.469 50 G N 1.778 110.590 108.800 0.020 0.000 2.421 50 G HA2 -0.128 3.829 3.960 -0.005 0.000 0.216 50 G HA3 -0.128 3.829 3.960 -0.005 0.000 0.216 50 G C 1.524 176.495 174.900 0.119 0.000 1.171 50 G CA 0.756 45.911 45.100 0.092 0.000 0.775 50 G HN 0.484 nan 8.290 nan 0.000 0.543 51 E N 0.009 120.285 120.200 0.125 0.000 2.106 51 E HA -0.075 4.272 4.350 -0.005 0.000 0.192 51 E C 2.042 178.725 176.600 0.138 0.000 0.984 51 E CA 0.408 56.886 56.400 0.131 0.000 0.806 51 E CB -0.357 29.422 29.700 0.132 0.000 0.750 51 E HN 0.489 nan 8.360 nan 0.000 0.458 52 F N 1.166 121.134 119.950 0.029 0.000 2.084 52 F HA -0.189 4.335 4.527 -0.005 0.000 0.296 52 F C 2.294 178.150 175.800 0.092 0.000 1.111 52 F CA 1.028 59.053 58.000 0.041 0.000 1.224 52 F CB -0.204 38.785 39.000 -0.018 0.000 0.991 52 F HN -0.215 nan 8.300 nan 0.000 0.471 53 V N 0.297 120.342 119.914 0.219 0.000 2.295 53 V HA -0.235 3.882 4.120 -0.005 0.000 0.246 53 V C 2.700 178.865 176.094 0.119 0.000 1.049 53 V CA 1.994 64.390 62.300 0.160 0.000 1.024 53 V CB -1.613 30.305 31.823 0.159 0.000 0.648 53 V HN 0.555 nan 8.190 nan 0.000 0.447 54 G N -0.492 108.377 108.800 0.115 0.000 2.421 54 G HA2 -0.231 3.726 3.960 -0.005 0.000 0.216 54 G HA3 -0.231 3.726 3.960 -0.005 0.000 0.216 54 G C 1.704 176.689 174.900 0.142 0.000 1.171 54 G CA 1.529 46.703 45.100 0.122 0.000 0.775 54 G HN 0.472 nan 8.290 nan 0.000 0.543 55 T N 0.628 115.241 114.554 0.098 0.000 2.777 55 T HA -0.083 4.264 4.350 -0.005 0.000 0.266 55 T C 1.932 176.593 174.700 -0.064 0.000 1.040 55 T CA 1.037 63.193 62.100 0.093 0.000 1.141 55 T CB -0.270 68.616 68.868 0.030 0.000 0.868 55 T HN 0.244 nan 8.240 nan 0.000 0.444 56 F N 3.046 122.821 119.950 -0.291 0.000 2.102 56 F HA -0.080 4.444 4.527 -0.005 0.000 0.298 56 F C 2.069 177.795 175.800 -0.124 0.000 1.105 56 F CA 0.930 58.740 58.000 -0.317 0.000 1.239 56 F CB -0.340 38.354 39.000 -0.510 0.000 0.991 56 F HN 0.052 nan 8.300 nan 0.000 0.474 57 L N 0.253 121.545 121.223 0.114 0.000 2.056 57 L HA -0.173 4.164 4.340 -0.005 0.000 0.207 57 L C 2.235 179.127 176.870 0.036 0.000 1.078 57 L CA 2.142 57.056 54.840 0.124 0.000 0.749 57 L CB -2.519 39.654 42.059 0.190 0.000 0.901 57 L HN 0.352 nan 8.230 nan 0.000 0.433 58 F N 1.477 121.346 119.950 -0.136 0.000 2.075 58 F HA -0.132 4.392 4.527 -0.005 0.000 0.297 58 F C 2.191 177.732 175.800 -0.432 0.000 1.113 58 F CA 1.721 59.590 58.000 -0.217 0.000 1.218 58 F CB -0.788 38.124 39.000 -0.146 0.000 0.984 58 F HN 0.041 nan 8.300 nan 0.000 0.472 59 L N -1.379 119.207 121.223 -1.062 0.000 2.109 59 L HA -0.145 4.192 4.340 -0.005 0.000 0.207 59 L C 2.396 178.392 176.870 -1.457 0.000 1.086 59 L CA 1.359 55.255 54.840 -1.573 0.000 0.760 59 L CB -1.005 40.247 42.059 -1.345 0.000 0.910 59 L HN 0.467 nan 8.230 nan 0.000 0.437 60 W N 1.524 122.167 121.300 -1.095 0.000 2.335 60 W HA -0.278 4.379 4.660 -0.005 0.000 0.311 60 W C 2.903 179.043 176.519 -0.632 0.000 1.213 60 W CA 2.142 58.970 57.345 -0.861 0.000 1.274 60 W CB -0.338 28.497 29.460 -1.041 0.000 1.148 60 W HN 0.233 nan 8.180 nan 0.000 0.498 61 S N 0.718 116.037 115.700 -0.635 0.000 2.359 61 S HA -0.211 4.256 4.470 -0.005 0.000 0.224 61 S C 2.041 176.173 174.600 -0.780 0.000 1.035 61 S CA 1.726 59.487 58.200 -0.732 0.000 1.018 61 S CB -1.426 61.608 63.200 -0.276 0.000 0.876 61 S HN 0.382 nan 8.310 nan 0.000 0.448 62 A N 0.888 123.165 122.820 -0.905 0.000 1.969 62 A HA 0.158 4.475 4.320 -0.005 0.000 0.218 62 A C 1.908 178.946 177.584 -0.909 0.000 1.169 62 A CA 1.185 52.514 52.037 -1.181 0.000 0.635 62 A CB -0.900 16.805 19.000 -2.158 0.000 0.810 62 A HN 0.498 nan 8.150 nan 0.000 0.445 63 F N -0.074 119.331 119.950 -0.909 0.000 2.146 63 F HA -0.097 4.428 4.527 -0.005 0.000 0.298 63 F C 2.498 177.805 175.800 -0.821 0.000 1.096 63 F CA 0.783 58.219 58.000 -0.940 0.000 1.275 63 F CB -1.129 37.011 39.000 -1.434 0.000 1.008 63 F HN 0.031 nan 8.300 nan 0.000 0.480 64 V N 0.309 119.819 119.914 -0.673 0.000 2.358 64 V HA -0.268 3.849 4.120 -0.005 0.000 0.246 64 V C 2.422 178.323 176.094 -0.322 0.000 1.047 64 V CA 1.517 63.501 62.300 -0.528 0.000 1.035 64 V CB -0.640 30.730 31.823 -0.756 0.000 0.658 64 V HN 0.239 nan 8.190 nan 0.000 0.452 65 I N 0.583 120.942 120.570 -0.352 0.000 2.226 65 I HA -0.245 3.922 4.170 -0.005 0.000 0.245 65 I C 2.646 178.708 176.117 -0.091 0.000 1.100 65 I CA 1.542 62.720 61.300 -0.204 0.000 1.374 65 I CB -0.560 37.312 38.000 -0.213 0.000 1.057 65 I HN 0.287 nan 8.210 nan 0.000 0.413 66 A N 0.058 122.844 122.820 -0.056 0.000 1.930 66 A HA -0.274 4.043 4.320 -0.005 0.000 0.217 66 A C 2.234 179.877 177.584 0.097 0.000 1.175 66 A CA 1.788 53.882 52.037 0.095 0.000 0.627 66 A CB -0.596 18.564 19.000 0.267 0.000 0.815 66 A HN 0.409 nan 8.150 nan 0.000 0.443 67 Q N 0.277 120.135 119.800 0.095 0.000 2.077 67 Q HA -0.156 4.181 4.340 -0.005 0.000 0.206 67 Q C 1.730 177.755 176.000 0.042 0.000 0.989 67 Q CA 2.217 58.091 55.803 0.118 0.000 0.853 67 Q CB -0.478 28.339 28.738 0.132 0.000 0.907 67 Q HN 0.699 nan 8.270 nan 0.000 0.418 68 I N -0.091 120.479 120.570 -0.000 0.000 2.202 68 I HA -0.240 3.927 4.170 -0.005 0.000 0.242 68 I C 2.259 178.377 176.117 0.002 0.000 1.091 68 I CA 0.953 62.248 61.300 -0.008 0.000 1.368 68 I CB -0.577 37.404 38.000 -0.030 0.000 1.058 68 I HN 0.302 nan 8.210 nan 0.000 0.410 69 A N 0.870 123.694 122.820 0.006 0.000 1.940 69 A HA -0.203 4.114 4.320 -0.005 0.000 0.219 69 A C 1.839 179.433 177.584 0.016 0.000 1.176 69 A CA 1.828 53.871 52.037 0.010 0.000 0.631 69 A CB -0.637 18.374 19.000 0.017 0.000 0.814 69 A HN 0.439 nan 8.150 nan 0.000 0.446 70 N N 0.014 118.730 118.700 0.026 0.000 2.449 70 N HA -0.018 4.719 4.740 -0.005 0.000 0.191 70 N C 0.744 176.261 175.510 0.010 0.000 1.161 70 N CA 0.354 53.416 53.050 0.021 0.000 0.863 70 N CB 0.154 38.658 38.487 0.029 0.000 0.980 70 N HN 0.476 nan 8.380 nan 0.000 0.458 71 Q N -0.106 119.699 119.800 0.009 0.000 2.360 71 Q HA 0.234 4.571 4.340 -0.005 0.000 0.202 71 Q C 0.344 176.345 176.000 0.002 0.000 0.915 71 Q CA -0.194 55.611 55.803 0.004 0.000 0.943 71 Q CB 0.075 28.815 28.738 0.004 0.000 1.064 71 Q HN 0.203 nan 8.270 nan 0.000 0.511 72 A N 2.685 125.506 122.820 0.002 0.000 2.445 72 A HA 0.367 4.684 4.320 -0.005 0.000 0.242 72 A C -1.939 175.645 177.584 0.000 0.000 1.075 72 A CA -0.931 51.106 52.037 -0.000 0.000 0.777 72 A CB -0.366 18.633 19.000 -0.002 0.000 1.013 72 A HN 0.011 nan 8.150 nan 0.000 0.493 73 P HA 0.073 nan 4.420 nan 0.000 0.265 73 P C -0.270 177.031 177.300 0.001 0.000 1.187 73 P CA 0.230 63.330 63.100 -0.000 0.000 0.766 73 P CB 0.297 31.996 31.700 -0.001 0.000 0.820 74 E N 0.865 121.067 120.200 0.002 0.000 2.452 74 E HA 0.038 4.385 4.350 -0.005 0.000 0.261 74 E C -0.106 176.498 176.600 0.007 0.000 0.987 74 E CA 0.501 56.904 56.400 0.005 0.000 0.926 74 E CB 0.107 29.809 29.700 0.004 0.000 0.934 74 E HN 0.374 nan 8.360 nan 0.000 0.452 75 T N 5.167 119.729 114.554 0.013 0.000 2.780 75 T HA 0.240 4.587 4.350 -0.005 0.000 0.294 75 T C -2.085 172.625 174.700 0.018 0.000 0.949 75 T CA -1.438 60.671 62.100 0.014 0.000 1.074 75 T CB 0.786 69.666 68.868 0.020 0.000 0.910 75 T HN 0.263 nan 8.240 nan 0.000 0.501 76 P HA 0.184 nan 4.420 nan 0.000 0.270 76 P C 0.096 177.408 177.300 0.021 0.000 1.223 76 P CA -0.156 62.952 63.100 0.013 0.000 0.785 76 P CB 0.302 32.007 31.700 0.008 0.000 0.923 77 D N 0.515 120.927 120.400 0.020 0.000 2.911 77 D HA -0.185 4.452 4.640 -0.005 0.000 0.227 77 D C 0.995 177.319 176.300 0.040 0.000 1.164 77 D CA 1.674 55.688 54.000 0.025 0.000 0.782 77 D CB -1.718 39.096 40.800 0.022 0.000 1.094 77 D HN 0.870 nan 8.370 nan 0.000 0.425 78 G N -0.890 107.936 108.800 0.044 0.000 2.166 78 G HA2 -0.216 3.741 3.960 -0.005 0.000 0.260 78 G HA3 -0.216 3.741 3.960 -0.005 0.000 0.260 78 G C 0.782 175.769 174.900 0.145 0.000 0.986 78 G CA 0.882 46.021 45.100 0.065 0.000 0.683 78 G HN 0.914 nan 8.290 nan 0.000 0.527 79 G N -0.031 108.835 108.800 0.109 0.000 2.699 79 G HA2 0.569 4.526 3.960 -0.005 0.000 0.246 79 G HA3 0.569 4.526 3.960 -0.005 0.000 0.246 79 G C 0.709 175.675 174.900 0.109 0.000 1.219 79 G CA 0.875 46.031 45.100 0.094 0.000 0.866 79 G HN 1.635 nan 8.290 nan 0.000 0.572 80 S N -0.504 115.141 115.700 -0.092 0.000 2.632 80 S HA 0.363 4.830 4.470 -0.005 0.000 0.271 80 S C 0.016 174.545 174.600 -0.118 0.000 1.260 80 S CA -0.858 57.205 58.200 -0.230 0.000 1.010 80 S CB 1.666 64.456 63.200 -0.684 0.000 0.965 80 S HN 0.598 nan 8.310 nan 0.000 0.534 81 N N 1.440 120.085 118.700 -0.091 0.000 2.696 81 N HA 0.390 5.127 4.740 -0.005 0.000 0.246 81 N C -2.347 173.109 175.510 -0.092 0.000 1.057 81 N CA -2.282 50.727 53.050 -0.068 0.000 0.867 81 N CB 1.244 39.714 38.487 -0.029 0.000 1.141 81 N HN 0.225 nan 8.380 nan 0.000 0.517 82 P HA -0.133 nan 4.420 nan 0.000 0.216 82 P C 0.975 178.208 177.300 -0.111 0.000 1.153 82 P CA 1.493 64.523 63.100 -0.118 0.000 0.858 82 P CB 0.332 31.968 31.700 -0.106 0.000 0.789 83 A N -0.413 122.353 122.820 -0.090 0.000 1.933 83 A HA -0.271 4.046 4.320 -0.005 0.000 0.218 83 A C 2.400 179.923 177.584 -0.101 0.000 1.175 83 A CA 1.777 53.757 52.037 -0.094 0.000 0.628 83 A CB -1.393 17.572 19.000 -0.060 0.000 0.814 83 A HN 0.219 nan 8.150 nan 0.000 0.444 84 Q N -0.296 119.461 119.800 -0.071 0.000 2.050 84 Q HA -0.141 4.196 4.340 -0.005 0.000 0.202 84 Q C 1.977 177.941 176.000 -0.060 0.000 0.980 84 Q CA 1.605 57.377 55.803 -0.050 0.000 0.840 84 Q CB -0.241 28.483 28.738 -0.023 0.000 0.898 84 Q HN 0.682 nan 8.270 nan 0.000 0.424 85 L N 0.243 121.422 121.223 -0.074 0.000 2.093 85 L HA -0.183 4.154 4.340 -0.005 0.000 0.208 85 L C 2.428 179.221 176.870 -0.129 0.000 1.085 85 L CA 0.798 55.597 54.840 -0.069 0.000 0.755 85 L CB -0.366 41.644 42.059 -0.082 0.000 0.904 85 L HN 0.302 nan 8.230 nan 0.000 0.435 86 I N -0.502 119.933 120.570 -0.224 0.000 2.179 86 I HA -0.364 3.803 4.170 -0.005 0.000 0.242 86 I C 2.693 178.455 176.117 -0.593 0.000 1.088 86 I CA 1.578 62.603 61.300 -0.457 0.000 1.357 86 I CB -0.195 37.501 38.000 -0.507 0.000 1.051 86 I HN 0.313 nan 8.210 nan 0.000 0.409 87 M N 0.858 120.254 119.600 -0.339 0.000 2.080 87 M HA -0.240 4.237 4.480 -0.005 0.000 0.260 87 M C 2.312 178.587 176.300 -0.042 0.000 1.068 87 M CA 2.070 57.269 55.300 -0.169 0.000 1.109 87 M CB -0.115 32.448 32.600 -0.061 0.000 1.342 87 M HN 0.121 nan 8.290 nan 0.000 0.405 88 I N 0.026 120.591 120.570 -0.009 0.000 2.226 88 I HA -0.268 3.899 4.170 -0.005 0.000 0.245 88 I C 2.647 178.857 176.117 0.154 0.000 1.100 88 I CA 1.464 62.833 61.300 0.115 0.000 1.374 88 I CB -0.616 37.487 38.000 0.171 0.000 1.057 88 I HN 0.498 nan 8.210 nan 0.000 0.413 89 S N 1.158 116.885 115.700 0.045 0.000 2.382 89 S HA -0.162 4.305 4.470 -0.005 0.000 0.228 89 S C 2.038 176.663 174.600 0.041 0.000 1.027 89 S CA 0.947 59.160 58.200 0.022 0.000 0.991 89 S CB -0.668 62.523 63.200 -0.014 0.000 0.823 89 S HN 0.257 nan 8.310 nan 0.000 0.469 90 F N 2.776 122.665 119.950 -0.103 0.000 2.146 90 F HA 0.192 4.716 4.527 -0.005 0.000 0.298 90 F C 2.861 178.631 175.800 -0.051 0.000 1.096 90 F CA 0.135 58.065 58.000 -0.117 0.000 1.275 90 F CB -1.603 37.472 39.000 0.126 0.000 1.008 90 F HN 0.376 nan 8.300 nan 0.000 0.480 91 G N -0.717 108.164 108.800 0.135 0.000 2.446 91 G HA2 -0.274 3.683 3.960 -0.005 0.000 0.217 91 G HA3 -0.274 3.683 3.960 -0.005 0.000 0.217 91 G C 1.681 176.448 174.900 -0.221 0.000 1.168 91 G CA 0.740 45.787 45.100 -0.089 0.000 0.771 91 G HN 0.276 nan 8.290 nan 0.000 0.551 92 F N 1.206 121.056 119.950 -0.167 0.000 2.187 92 F HA 0.160 4.684 4.527 -0.005 0.000 0.295 92 F C 2.887 178.591 175.800 -0.159 0.000 1.091 92 F CA 0.932 58.830 58.000 -0.171 0.000 1.308 92 F CB -0.500 38.092 39.000 -0.680 0.000 1.030 92 F HN 0.184 nan 8.300 nan 0.000 0.487 93 G N -0.431 108.296 108.800 -0.121 0.000 2.414 93 G HA2 -0.211 3.747 3.960 -0.005 0.000 0.215 93 G HA3 -0.211 3.747 3.960 -0.005 0.000 0.215 93 G C 1.432 176.178 174.900 -0.257 0.000 1.188 93 G CA 0.570 45.514 45.100 -0.259 0.000 0.783 93 G HN 0.200 nan 8.290 nan 0.000 0.537 94 F N 1.818 121.717 119.950 -0.086 0.000 2.259 94 F HA 0.148 4.672 4.527 -0.005 0.000 0.298 94 F C 2.797 178.546 175.800 -0.085 0.000 1.088 94 F CA 0.223 58.153 58.000 -0.117 0.000 1.358 94 F CB -0.833 38.079 39.000 -0.146 0.000 1.040 94 F HN 0.174 nan 8.300 nan 0.000 0.505 95 G N -0.430 108.430 108.800 0.100 0.000 2.421 95 G HA2 -0.215 3.742 3.960 -0.005 0.000 0.216 95 G HA3 -0.215 3.742 3.960 -0.005 0.000 0.216 95 G C 1.953 176.866 174.900 0.022 0.000 1.171 95 G CA 1.092 46.252 45.100 0.099 0.000 0.775 95 G HN 0.287 nan 8.290 nan 0.000 0.543 96 V N 0.749 120.508 119.914 -0.259 0.000 2.427 96 V HA -0.096 4.021 4.120 -0.005 0.000 0.248 96 V C 2.670 178.556 176.094 -0.346 0.000 1.051 96 V CA 2.259 64.112 62.300 -0.745 0.000 1.048 96 V CB -0.129 31.049 31.823 -1.074 0.000 0.666 96 V HN 0.501 nan 8.190 nan 0.000 0.456 97 M N -0.931 118.558 119.600 -0.184 0.000 2.080 97 M HA -0.170 4.307 4.480 -0.005 0.000 0.260 97 M C 2.023 178.374 176.300 0.086 0.000 1.068 97 M CA 2.355 57.603 55.300 -0.086 0.000 1.109 97 M CB -0.133 32.498 32.600 0.050 0.000 1.342 97 M HN 0.270 nan 8.290 nan 0.000 0.405 98 V N 0.211 120.196 119.914 0.118 0.000 2.358 98 V HA -0.190 3.927 4.120 -0.005 0.000 0.246 98 V C 2.597 178.769 176.094 0.131 0.000 1.047 98 V CA 2.069 64.466 62.300 0.161 0.000 1.035 98 V CB -1.677 30.208 31.823 0.104 0.000 0.658 98 V HN 0.732 nan 8.190 nan 0.000 0.452 99 G N -0.202 108.630 108.800 0.053 0.000 2.440 99 G HA2 -0.205 3.752 3.960 -0.005 0.000 0.218 99 G HA3 -0.205 3.752 3.960 -0.005 0.000 0.218 99 G C 1.648 176.570 174.900 0.036 0.000 1.154 99 G CA 1.325 46.457 45.100 0.054 0.000 0.767 99 G HN 0.396 nan 8.290 nan 0.000 0.552 100 V N 0.135 120.013 119.914 -0.060 0.000 2.379 100 V HA -0.052 4.065 4.120 -0.005 0.000 0.245 100 V C 2.455 178.532 176.094 -0.028 0.000 1.044 100 V CA 1.308 63.554 62.300 -0.090 0.000 1.036 100 V CB -0.650 31.019 31.823 -0.256 0.000 0.664 100 V HN 0.264 nan 8.190 nan 0.000 0.453 101 F N 0.050 119.998 119.950 -0.004 0.000 2.126 101 F HA -0.160 4.364 4.527 -0.005 0.000 0.299 101 F C 2.184 178.103 175.800 0.197 0.000 1.096 101 F CA 1.611 59.671 58.000 0.100 0.000 1.255 101 F CB -0.545 38.487 39.000 0.053 0.000 0.997 101 F HN 0.059 nan 8.300 nan 0.000 0.479 102 I N -0.598 120.160 120.570 0.313 0.000 2.226 102 I HA -0.269 3.898 4.170 -0.005 0.000 0.245 102 I C 2.130 178.381 176.117 0.223 0.000 1.100 102 I CA 1.933 63.377 61.300 0.240 0.000 1.374 102 I CB -0.631 37.472 38.000 0.171 0.000 1.057 102 I HN 0.201 nan 8.210 nan 0.000 0.413 103 T N -3.521 111.147 114.554 0.191 0.000 3.069 103 T HA 0.005 4.352 4.350 -0.005 0.000 0.252 103 T C 1.558 176.343 174.700 0.140 0.000 1.053 103 T CA -0.208 61.984 62.100 0.152 0.000 0.964 103 T CB -0.323 68.620 68.868 0.124 0.000 1.005 103 T HN 0.179 nan 8.240 nan 0.000 0.532 104 Y N 3.062 123.343 120.300 -0.032 0.000 2.114 104 Y HA -0.042 4.505 4.550 -0.005 0.000 0.282 104 Y C 2.259 177.989 175.900 -0.282 0.000 1.165 104 Y CA 1.277 59.245 58.100 -0.220 0.000 1.148 104 Y CB -0.102 38.128 38.460 -0.384 0.000 0.972 104 Y HN 0.171 nan 8.280 nan 0.000 0.504 105 R N -1.063 119.385 120.500 -0.088 0.000 2.317 105 R HA 0.083 4.420 4.340 -0.005 0.000 0.208 105 R C 1.562 177.841 176.300 -0.035 0.000 0.914 105 R CA 0.565 56.578 56.100 -0.146 0.000 1.060 105 R CB 0.225 30.500 30.300 -0.041 0.000 1.015 105 R HN 0.247 nan 8.270 nan 0.000 0.498 106 V N -0.459 119.471 119.914 0.026 0.000 2.490 106 V HA -0.064 4.053 4.120 -0.005 0.000 0.238 106 V C 1.793 177.989 176.094 0.170 0.000 1.056 106 V CA 1.847 64.207 62.300 0.100 0.000 1.075 106 V CB 0.386 32.274 31.823 0.107 0.000 0.746 106 V HN 0.334 nan 8.190 nan 0.000 0.479 107 S N -1.472 114.309 115.700 0.135 0.000 2.687 107 S HA 0.435 4.902 4.470 -0.005 0.000 0.247 107 S C 1.457 176.092 174.600 0.059 0.000 1.050 107 S CA 0.879 59.239 58.200 0.266 0.000 1.063 107 S CB 1.296 64.648 63.200 0.254 0.000 1.039 107 S HN 1.202 nan 8.310 nan 0.000 0.580 108 G N 1.307 110.008 108.800 -0.166 0.000 2.217 108 G HA2 0.073 4.030 3.960 -0.005 0.000 0.246 108 G HA3 0.073 4.030 3.960 -0.005 0.000 0.246 108 G C 1.075 176.002 174.900 0.045 0.000 0.990 108 G CA 0.152 45.064 45.100 -0.313 0.000 0.627 108 G HN 1.899 nan 8.290 nan 0.000 0.522 109 G N -0.226 108.634 108.800 0.099 0.000 2.333 109 G HA2 -0.237 3.720 3.960 -0.005 0.000 0.296 109 G HA3 -0.237 3.720 3.960 -0.005 0.000 0.296 109 G C 0.738 175.681 174.900 0.072 0.000 1.059 109 G CA 0.996 46.154 45.100 0.097 0.000 1.050 109 G HN 0.821 nan 8.290 nan 0.000 0.508 110 N N 0.378 119.131 118.700 0.088 0.000 2.109 110 N HA -0.003 4.734 4.740 -0.005 0.000 0.188 110 N C 1.965 177.483 175.510 0.013 0.000 1.034 110 N CA 1.205 54.276 53.050 0.036 0.000 0.846 110 N CB -0.356 38.145 38.487 0.024 0.000 1.010 110 N HN 0.951 nan 8.380 nan 0.000 0.425 111 L N -0.698 120.559 121.223 0.057 0.000 4.040 111 L HA -0.252 4.086 4.340 -0.005 0.000 0.410 111 L C -0.332 176.625 176.870 0.145 0.000 1.187 111 L CA 0.204 55.109 54.840 0.110 0.000 0.956 111 L CB -2.079 40.035 42.059 0.091 0.000 2.022 111 L HN 0.335 nan 8.230 nan 0.000 0.897 112 N N -1.167 117.577 118.700 0.074 0.000 3.063 112 N HA 0.244 4.981 4.740 -0.005 0.000 0.242 112 N C -2.241 173.269 175.510 -0.001 0.000 1.146 112 N CA -1.069 52.010 53.050 0.048 0.000 0.974 112 N CB 1.689 40.198 38.487 0.037 0.000 1.584 112 N HN -0.365 nan 8.380 nan 0.000 0.636 113 P HA -0.042 nan 4.420 nan 0.000 0.219 113 P C 0.962 178.237 177.300 -0.042 0.000 1.146 113 P CA 1.358 64.447 63.100 -0.020 0.000 0.808 113 P CB 0.357 32.043 31.700 -0.025 0.000 0.779 114 A N -0.794 121.990 122.820 -0.061 0.000 1.929 114 A HA -0.107 4.210 4.320 -0.005 0.000 0.216 114 A C 2.279 179.806 177.584 -0.096 0.000 1.176 114 A CA 1.410 53.405 52.037 -0.069 0.000 0.628 114 A CB -1.550 17.410 19.000 -0.066 0.000 0.816 114 A HN 0.023 nan 8.150 nan 0.000 0.444 115 V N -0.205 119.657 119.914 -0.087 0.000 2.295 115 V HA -0.220 3.897 4.120 -0.005 0.000 0.246 115 V C 2.740 178.741 176.094 -0.154 0.000 1.049 115 V CA 2.475 64.705 62.300 -0.117 0.000 1.024 115 V CB -1.260 30.509 31.823 -0.091 0.000 0.648 115 V HN 0.589 nan 8.190 nan 0.000 0.447 116 T N 0.643 115.128 114.554 -0.115 0.000 2.720 116 T HA -0.206 4.141 4.350 -0.005 0.000 0.268 116 T C 1.895 176.500 174.700 -0.159 0.000 1.037 116 T CA 1.883 63.908 62.100 -0.125 0.000 1.144 116 T CB -0.367 68.470 68.868 -0.052 0.000 0.864 116 T HN 0.313 nan 8.240 nan 0.000 0.444 117 L N 1.650 122.785 121.223 -0.146 0.000 2.012 117 L HA 0.029 4.366 4.340 -0.005 0.000 0.210 117 L C 2.629 179.311 176.870 -0.313 0.000 1.073 117 L CA 2.046 56.768 54.840 -0.197 0.000 0.748 117 L CB -1.146 40.819 42.059 -0.157 0.000 0.891 117 L HN 0.221 nan 8.230 nan 0.000 0.431 118 A N -0.766 121.876 122.820 -0.296 0.000 1.940 118 A HA -0.195 4.122 4.320 -0.005 0.000 0.219 118 A C 2.122 179.474 177.584 -0.386 0.000 1.176 118 A CA 2.141 53.977 52.037 -0.335 0.000 0.631 118 A CB -0.867 17.983 19.000 -0.251 0.000 0.814 118 A HN 0.463 nan 8.150 nan 0.000 0.446 119 L N -0.845 120.159 121.223 -0.365 0.000 2.240 119 L HA -0.035 4.302 4.340 -0.005 0.000 0.211 119 L C 2.425 179.094 176.870 -0.335 0.000 1.106 119 L CA 0.946 55.536 54.840 -0.417 0.000 0.793 119 L CB -0.424 41.330 42.059 -0.509 0.000 0.927 119 L HN 0.195 nan 8.230 nan 0.000 0.446 120 V N -0.758 118.990 119.914 -0.277 0.000 2.358 120 V HA -0.248 3.869 4.120 -0.005 0.000 0.246 120 V C 2.370 178.300 176.094 -0.274 0.000 1.047 120 V CA 1.389 63.564 62.300 -0.210 0.000 1.035 120 V CB -0.378 31.352 31.823 -0.154 0.000 0.658 120 V HN 0.317 nan 8.190 nan 0.000 0.452 121 L N 0.382 121.340 121.223 -0.442 0.000 2.042 121 L HA -0.159 4.178 4.340 -0.005 0.000 0.210 121 L C 2.523 179.063 176.870 -0.551 0.000 1.076 121 L CA 1.696 56.114 54.840 -0.703 0.000 0.749 121 L CB -0.696 40.626 42.059 -1.228 0.000 0.893 121 L HN 0.361 nan 8.230 nan 0.000 0.432 122 A N -0.756 121.832 122.820 -0.387 0.000 2.206 122 A HA -0.051 4.266 4.320 -0.005 0.000 0.211 122 A C 1.276 178.829 177.584 -0.051 0.000 1.158 122 A CA 0.211 52.106 52.037 -0.238 0.000 0.761 122 A CB -0.284 18.181 19.000 -0.890 0.000 0.801 122 A HN 0.480 nan 8.150 nan 0.000 0.473 123 R N -3.213 117.237 120.500 -0.084 0.000 3.878 123 R HA -0.258 4.079 4.340 -0.005 0.000 0.330 123 R C 1.134 177.434 176.300 -0.002 0.000 1.186 123 R CA 0.546 56.646 56.100 -0.001 0.000 0.885 123 R CB -2.429 27.924 30.300 0.089 0.000 1.377 123 R HN 0.657 nan 8.270 nan 0.000 0.523 124 A N 0.423 123.181 122.820 -0.104 0.000 2.016 124 A HA 0.178 4.495 4.320 -0.005 0.000 0.217 124 A C 1.004 178.546 177.584 -0.070 0.000 1.162 124 A CA 0.766 52.736 52.037 -0.111 0.000 0.662 124 A CB 0.344 19.172 19.000 -0.288 0.000 0.812 124 A HN 0.285 nan 8.150 nan 0.000 0.450 125 I N 0.747 121.272 120.570 -0.075 0.000 2.533 125 I HA 0.308 4.475 4.170 -0.005 0.000 0.290 125 I C -2.654 173.502 176.117 0.066 0.000 1.056 125 I CA -2.494 58.841 61.300 0.059 0.000 1.057 125 I CB 2.594 40.599 38.000 0.007 0.000 1.240 125 I HN -0.024 nan 8.210 nan 0.000 0.423 126 P HA 0.227 nan 4.420 nan 0.000 0.274 126 P C -2.359 175.001 177.300 0.099 0.000 1.237 126 P CA -1.440 61.728 63.100 0.114 0.000 0.793 126 P CB 0.238 32.031 31.700 0.154 0.000 0.977 127 P HA -0.164 nan 4.420 nan 0.000 0.215 127 P C 1.514 178.884 177.300 0.116 0.000 1.157 127 P CA 1.194 64.342 63.100 0.080 0.000 0.868 127 P CB -0.382 31.367 31.700 0.082 0.000 0.788 128 F N 1.208 121.173 119.950 0.024 0.000 2.102 128 F HA -0.158 4.365 4.527 -0.006 0.000 0.298 128 F C 2.487 178.295 175.800 0.014 0.000 1.105 128 F CA 1.434 59.437 58.000 0.006 0.000 1.239 128 F CB -0.633 38.364 39.000 -0.004 0.000 0.991 128 F HN -0.322 nan 8.300 nan 0.000 0.474 129 R N 0.826 121.314 120.500 -0.019 0.000 2.091 129 R HA -0.071 4.266 4.340 -0.005 0.000 0.238 129 R C 2.424 178.669 176.300 -0.092 0.000 1.136 129 R CA 1.865 57.911 56.100 -0.091 0.000 0.959 129 R CB -1.579 28.744 30.300 0.040 0.000 0.856 129 R HN 0.400 nan 8.270 nan 0.000 0.437 130 G N 0.546 109.334 108.800 -0.020 0.000 2.446 130 G HA2 -0.239 3.718 3.960 -0.005 0.000 0.217 130 G HA3 -0.239 3.718 3.960 -0.005 0.000 0.217 130 G C 1.577 176.455 174.900 -0.036 0.000 1.168 130 G CA 1.170 46.263 45.100 -0.012 0.000 0.771 130 G HN 0.379 nan 8.290 nan 0.000 0.551 131 I N 0.386 120.909 120.570 -0.078 0.000 2.179 131 I HA -0.143 4.024 4.170 -0.005 0.000 0.242 131 I C 2.745 178.809 176.117 -0.088 0.000 1.088 131 I CA 0.651 61.910 61.300 -0.068 0.000 1.357 131 I CB -0.240 37.716 38.000 -0.073 0.000 1.051 131 I HN 0.131 nan 8.210 nan 0.000 0.409 132 L N -0.283 120.779 121.223 -0.269 0.000 2.042 132 L HA -0.267 4.070 4.340 -0.005 0.000 0.210 132 L C 2.669 179.552 176.870 0.022 0.000 1.076 132 L CA 1.625 56.347 54.840 -0.196 0.000 0.749 132 L CB -0.454 41.366 42.059 -0.399 0.000 0.893 132 L HN 0.299 nan 8.230 nan 0.000 0.432 133 M N -0.854 118.751 119.600 0.008 0.000 2.132 133 M HA -0.170 4.307 4.480 -0.005 0.000 0.263 133 M C 2.515 178.870 176.300 0.092 0.000 1.065 133 M CA 1.861 57.204 55.300 0.072 0.000 1.122 133 M CB -0.451 32.200 32.600 0.086 0.000 1.365 133 M HN 0.306 nan 8.290 nan 0.000 0.411 134 A N 0.060 122.931 122.820 0.084 0.000 1.902 134 A HA -0.195 4.122 4.320 -0.005 0.000 0.217 134 A C 2.007 179.678 177.584 0.145 0.000 1.181 134 A CA 1.395 53.491 52.037 0.098 0.000 0.623 134 A CB -1.031 18.023 19.000 0.091 0.000 0.818 134 A HN 0.530 nan 8.150 nan 0.000 0.443 135 F N 1.566 121.534 119.950 0.031 0.000 2.095 135 F HA -0.178 4.346 4.527 -0.005 0.000 0.298 135 F C 2.404 178.262 175.800 0.096 0.000 1.104 135 F CA 2.357 60.388 58.000 0.052 0.000 1.232 135 F CB -0.748 38.262 39.000 0.016 0.000 0.987 135 F HN 0.207 nan 8.300 nan 0.000 0.475 136 T N 0.245 114.841 114.554 0.071 0.000 2.746 136 T HA -0.237 4.110 4.350 -0.005 0.000 0.267 136 T C 1.793 176.524 174.700 0.051 0.000 1.039 136 T CA 1.830 63.957 62.100 0.046 0.000 1.142 136 T CB -0.340 68.623 68.868 0.158 0.000 0.866 136 T HN 0.405 nan 8.240 nan 0.000 0.444 137 Q N 0.111 119.943 119.800 0.052 0.000 2.084 137 Q HA -0.025 4.312 4.340 -0.005 0.000 0.202 137 Q C 2.349 178.369 176.000 0.033 0.000 0.978 137 Q CA 1.048 56.879 55.803 0.046 0.000 0.844 137 Q CB -0.222 28.551 28.738 0.057 0.000 0.898 137 Q HN 0.387 nan 8.270 nan 0.000 0.426 138 I N 0.134 120.715 120.570 0.018 0.000 2.163 138 I HA -0.230 3.937 4.170 -0.005 0.000 0.243 138 I C 2.248 178.409 176.117 0.075 0.000 1.085 138 I CA 1.238 62.575 61.300 0.060 0.000 1.347 138 I CB -1.000 37.016 38.000 0.026 0.000 1.044 138 I HN 0.094 nan 8.210 nan 0.000 0.408 139 V N 1.360 121.230 119.914 -0.074 0.000 2.343 139 V HA -0.240 3.878 4.120 -0.005 0.000 0.247 139 V C 2.820 179.018 176.094 0.172 0.000 1.051 139 V CA 1.734 64.040 62.300 0.010 0.000 1.036 139 V CB -1.134 30.596 31.823 -0.154 0.000 0.654 139 V HN 0.460 nan 8.190 nan 0.000 0.451 140 A N 0.543 123.423 122.820 0.101 0.000 1.933 140 A HA -0.083 4.234 4.320 -0.005 0.000 0.218 140 A C 2.402 179.994 177.584 0.013 0.000 1.175 140 A CA 1.878 53.832 52.037 -0.138 0.000 0.628 140 A CB -1.112 17.635 19.000 -0.422 0.000 0.814 140 A HN 0.533 nan 8.150 nan 0.000 0.444 141 G N -0.848 107.993 108.800 0.069 0.000 2.408 141 G HA2 -0.182 3.775 3.960 -0.005 0.000 0.217 141 G HA3 -0.182 3.775 3.960 -0.005 0.000 0.217 141 G C 1.630 176.678 174.900 0.247 0.000 1.150 141 G CA 1.092 46.279 45.100 0.145 0.000 0.776 141 G HN 0.460 nan 8.290 nan 0.000 0.542 142 M N 0.664 120.411 119.600 0.245 0.000 2.132 142 M HA 0.033 4.510 4.480 -0.005 0.000 0.263 142 M C 3.068 179.510 176.300 0.236 0.000 1.065 142 M CA 1.335 56.774 55.300 0.232 0.000 1.122 142 M CB -0.183 32.562 32.600 0.242 0.000 1.365 142 M HN 0.315 nan 8.290 nan 0.000 0.411 143 A N 0.385 123.370 122.820 0.274 0.000 1.902 143 A HA -0.090 4.227 4.320 -0.005 0.000 0.217 143 A C 2.336 180.176 177.584 0.427 0.000 1.181 143 A CA 1.982 54.234 52.037 0.360 0.000 0.623 143 A CB -0.967 18.297 19.000 0.439 0.000 0.818 143 A HN 0.506 nan 8.150 nan 0.000 0.443 144 A N -0.227 122.757 122.820 0.274 0.000 1.902 144 A HA 0.168 4.485 4.320 -0.005 0.000 0.217 144 A C 2.498 180.244 177.584 0.269 0.000 1.181 144 A CA 2.094 54.118 52.037 -0.021 0.000 0.623 144 A CB -0.974 17.824 19.000 -0.337 0.000 0.818 144 A HN 1.046 nan 8.150 nan 0.000 0.443 145 A N -0.507 122.522 122.820 0.348 0.000 1.898 145 A HA 0.156 4.473 4.320 -0.005 0.000 0.216 145 A C 2.408 180.141 177.584 0.249 0.000 1.181 145 A CA 1.854 54.033 52.037 0.237 0.000 0.620 145 A CB -1.352 17.724 19.000 0.128 0.000 0.819 145 A HN 0.708 nan 8.150 nan 0.000 0.442 146 G N -0.515 108.417 108.800 0.220 0.000 2.418 146 G HA2 0.015 3.972 3.960 -0.005 0.000 0.217 146 G HA3 0.015 3.972 3.960 -0.005 0.000 0.217 146 G C 1.728 176.762 174.900 0.224 0.000 1.158 146 G CA 1.439 46.655 45.100 0.193 0.000 0.771 146 G HN 0.771 nan 8.290 nan 0.000 0.545 147 A N 1.127 124.118 122.820 0.286 0.000 1.898 147 A HA 0.339 4.656 4.320 -0.005 0.000 0.216 147 A C 2.815 180.624 177.584 0.374 0.000 1.181 147 A CA 2.131 54.359 52.037 0.319 0.000 0.620 147 A CB -0.783 18.439 19.000 0.371 0.000 0.819 147 A HN 0.747 nan 8.150 nan 0.000 0.442 148 A N -0.741 122.290 122.820 0.351 0.000 1.902 148 A HA -0.111 4.206 4.320 -0.005 0.000 0.217 148 A C 2.484 180.184 177.584 0.193 0.000 1.181 148 A CA 2.189 54.301 52.037 0.124 0.000 0.623 148 A CB -0.992 17.787 19.000 -0.367 0.000 0.818 148 A HN 0.567 nan 8.150 nan 0.000 0.443 149 S N -0.319 115.560 115.700 0.298 0.000 2.359 149 S HA -0.082 4.385 4.470 -0.005 0.000 0.224 149 S C 2.167 176.864 174.600 0.162 0.000 1.035 149 S CA 1.705 60.056 58.200 0.252 0.000 1.018 149 S CB -0.486 62.825 63.200 0.185 0.000 0.876 149 S HN 0.849 nan 8.310 nan 0.000 0.448 150 A N 0.779 123.696 122.820 0.161 0.000 2.015 150 A HA 0.125 4.442 4.320 -0.005 0.000 0.219 150 A C 2.153 179.815 177.584 0.130 0.000 1.163 150 A CA 1.311 53.425 52.037 0.127 0.000 0.646 150 A CB -0.465 18.610 19.000 0.125 0.000 0.806 150 A HN 0.639 nan 8.150 nan 0.000 0.448 151 M N 0.064 119.767 119.600 0.171 0.000 2.556 151 M HA 0.029 4.506 4.480 -0.005 0.000 0.245 151 M C 0.262 176.636 176.300 0.124 0.000 1.128 151 M CA 0.785 56.188 55.300 0.171 0.000 1.069 151 M CB 0.093 32.863 32.600 0.283 0.000 1.469 151 M HN 0.512 nan 8.290 nan 0.000 0.494 152 T N -1.044 113.574 114.554 0.107 0.000 2.876 152 T HA 0.619 4.966 4.350 -0.005 0.000 0.289 152 T C -2.705 172.033 174.700 0.063 0.000 1.014 152 T CA -1.753 60.393 62.100 0.076 0.000 0.986 152 T CB 1.939 70.851 68.868 0.073 0.000 1.021 152 T HN -0.094 nan 8.240 nan 0.000 0.458 153 P HA 0.603 nan 4.420 nan 0.000 0.276 153 P C 0.679 177.992 177.300 0.021 0.000 1.252 153 P CA 0.426 63.545 63.100 0.030 0.000 0.802 153 P CB 0.245 31.959 31.700 0.023 0.000 1.035 154 G N 0.549 109.354 108.800 0.009 0.000 2.796 154 G HA2 -0.145 3.812 3.960 -0.005 0.000 0.571 154 G HA3 -0.145 3.812 3.960 -0.005 0.000 0.571 154 G C -0.791 174.095 174.900 -0.023 0.000 1.370 154 G CA -0.703 44.394 45.100 -0.006 0.000 0.856 154 G HN 0.629 nan 8.290 nan 0.000 0.538 155 E N -0.695 119.478 120.200 -0.045 0.000 2.383 155 E HA 0.334 4.681 4.350 -0.005 0.000 0.264 155 E C 0.810 177.332 176.600 -0.129 0.000 1.050 155 E CA -0.372 55.978 56.400 -0.084 0.000 0.896 155 E CB 0.977 30.625 29.700 -0.087 0.000 0.982 155 E HN 0.444 nan 8.360 nan 0.000 0.424 156 I N 2.018 122.454 120.570 -0.224 0.000 2.828 156 I HA -0.150 4.017 4.170 -0.005 0.000 0.292 156 I C 0.818 176.680 176.117 -0.426 0.000 1.206 156 I CA 0.697 61.723 61.300 -0.457 0.000 1.420 156 I CB 0.365 37.941 38.000 -0.706 0.000 1.368 156 I HN 0.600 nan 8.210 nan 0.000 0.556 157 A N 6.883 129.497 122.820 -0.344 0.000 2.564 157 A HA 0.257 4.574 4.320 -0.005 0.000 0.279 157 A C 0.714 178.240 177.584 -0.097 0.000 1.232 157 A CA -0.378 51.556 52.037 -0.171 0.000 0.950 157 A CB -0.152 18.824 19.000 -0.041 0.000 1.138 157 A HN 0.791 nan 8.150 nan 0.000 0.526 158 F N -2.603 117.261 119.950 -0.142 0.000 2.683 158 F HA 0.739 5.263 4.527 -0.005 0.000 0.306 158 F C 0.545 176.207 175.800 -0.230 0.000 1.102 158 F CA -0.963 56.954 58.000 -0.138 0.000 1.244 158 F CB -0.620 38.294 39.000 -0.143 0.000 1.029 158 F HN 0.094 nan 8.300 nan 0.000 0.545 159 A N 1.186 123.777 122.820 -0.382 0.000 2.340 159 A HA 0.400 4.717 4.320 -0.005 0.000 0.268 159 A C 0.111 177.567 177.584 -0.213 0.000 1.100 159 A CA -0.617 51.221 52.037 -0.332 0.000 0.803 159 A CB 0.165 18.917 19.000 -0.414 0.000 1.043 159 A HN 0.347 nan 8.150 nan 0.000 0.488 160 N N 0.281 118.821 118.700 -0.266 0.000 2.530 160 N HA 0.534 5.271 4.740 -0.005 0.000 0.273 160 N C -0.272 175.182 175.510 -0.093 0.000 1.173 160 N CA 0.706 53.587 53.050 -0.282 0.000 0.967 160 N CB 1.412 39.430 38.487 -0.781 0.000 1.109 160 N HN 0.881 nan 8.380 nan 0.000 0.453 161 A N 1.609 124.480 122.820 0.085 0.000 2.604 161 A HA 0.486 4.803 4.320 -0.005 0.000 0.295 161 A C -0.685 177.029 177.584 0.216 0.000 1.067 161 A CA -0.694 51.503 52.037 0.266 0.000 0.683 161 A CB 0.821 19.902 19.000 0.135 0.000 1.281 161 A HN 0.520 nan 8.150 nan 0.000 0.407 162 L N 1.073 122.388 121.223 0.152 0.000 2.461 162 L HA 0.553 4.890 4.340 -0.005 0.000 0.272 162 L C 1.033 177.859 176.870 -0.073 0.000 1.197 162 L CA 0.775 55.558 54.840 -0.095 0.000 0.836 162 L CB 0.948 42.757 42.059 -0.417 0.000 1.105 162 L HN 1.006 nan 8.230 nan 0.000 0.477 163 G N -0.729 108.004 108.800 -0.111 0.000 2.663 163 G HA2 0.469 4.426 3.960 -0.005 0.000 0.299 163 G HA3 0.469 4.426 3.960 -0.005 0.000 0.299 163 G C 0.213 174.944 174.900 -0.281 0.000 1.372 163 G CA -0.108 44.876 45.100 -0.194 0.000 0.781 163 G HN 0.859 nan 8.290 nan 0.000 0.491 164 G N -1.413 107.080 108.800 -0.512 0.000 2.212 164 G HA2 0.225 4.182 3.960 -0.005 0.000 0.267 164 G HA3 0.225 4.182 3.960 -0.005 0.000 0.267 164 G C 1.739 176.599 174.900 -0.066 0.000 1.002 164 G CA 1.505 46.212 45.100 -0.655 0.000 0.729 164 G HN 2.720 nan 8.290 nan 0.000 0.517 165 G N -1.937 106.829 108.800 -0.058 0.000 2.148 165 G HA2 0.171 4.129 3.960 -0.005 0.000 0.254 165 G HA3 0.171 4.129 3.960 -0.005 0.000 0.254 165 G C 0.714 175.594 174.900 -0.032 0.000 0.981 165 G CA 1.146 46.237 45.100 -0.014 0.000 0.670 165 G HN 2.305 nan 8.290 nan 0.000 0.528 166 A N 0.426 123.225 122.820 -0.036 0.000 2.401 166 A HA 0.728 5.045 4.320 -0.005 0.000 0.259 166 A C 1.025 178.519 177.584 -0.149 0.000 1.103 166 A CA 0.892 52.852 52.037 -0.128 0.000 0.789 166 A CB 0.395 19.317 19.000 -0.131 0.000 1.035 166 A HN 1.945 nan 8.150 nan 0.000 0.491 167 S N 2.489 118.102 115.700 -0.146 0.000 2.624 167 S HA 0.263 4.730 4.470 -0.005 0.000 0.263 167 S C 1.035 175.526 174.600 -0.183 0.000 1.287 167 S CA -0.331 57.788 58.200 -0.136 0.000 0.990 167 S CB 0.631 63.784 63.200 -0.080 0.000 0.950 167 S HN 0.696 nan 8.310 nan 0.000 0.561 168 R N 0.196 120.583 120.500 -0.188 0.000 2.105 168 R HA -0.061 4.276 4.340 -0.005 0.000 0.239 168 R C 2.302 178.514 176.300 -0.146 0.000 1.135 168 R CA 1.911 57.863 56.100 -0.248 0.000 0.967 168 R CB -1.198 29.019 30.300 -0.138 0.000 0.861 168 R HN 0.749 nan 8.270 nan 0.000 0.442 169 T N 0.550 115.100 114.554 -0.006 0.000 2.737 169 T HA -0.081 4.266 4.350 -0.005 0.000 0.265 169 T C 1.784 176.567 174.700 0.139 0.000 1.038 169 T CA 1.119 63.290 62.100 0.119 0.000 1.144 169 T CB -0.097 68.856 68.868 0.141 0.000 0.866 169 T HN 0.258 nan 8.240 nan 0.000 0.434 170 R N 0.478 120.985 120.500 0.013 0.000 2.081 170 R HA -0.032 4.305 4.340 -0.005 0.000 0.235 170 R C 2.892 179.171 176.300 -0.035 0.000 1.131 170 R CA 1.336 57.421 56.100 -0.026 0.000 0.960 170 R CB -0.761 29.449 30.300 -0.150 0.000 0.856 170 R HN 0.437 nan 8.270 nan 0.000 0.436 171 G N 1.384 110.111 108.800 -0.121 0.000 2.440 171 G HA2 -0.278 3.679 3.960 -0.005 0.000 0.218 171 G HA3 -0.278 3.679 3.960 -0.005 0.000 0.218 171 G C 1.344 176.142 174.900 -0.169 0.000 1.154 171 G CA 0.559 45.562 45.100 -0.162 0.000 0.767 171 G HN 0.197 nan 8.290 nan 0.000 0.552 172 L N -0.563 120.546 121.223 -0.190 0.000 2.042 172 L HA 0.097 4.434 4.340 -0.005 0.000 0.210 172 L C 2.432 179.190 176.870 -0.186 0.000 1.076 172 L CA 1.709 56.401 54.840 -0.247 0.000 0.749 172 L CB -0.488 41.425 42.059 -0.243 0.000 0.893 172 L HN 0.205 nan 8.230 nan 0.000 0.432 173 F N -1.387 118.569 119.950 0.009 0.000 2.512 173 F HA -0.009 4.515 4.527 -0.005 0.000 0.296 173 F C 2.067 177.980 175.800 0.189 0.000 1.110 173 F CA 0.619 58.702 58.000 0.138 0.000 1.446 173 F CB -0.271 38.827 39.000 0.162 0.000 1.092 173 F HN 0.014 nan 8.300 nan 0.000 0.554 174 L N -0.456 120.889 121.223 0.203 0.000 2.027 174 L HA -0.160 4.177 4.340 -0.005 0.000 0.206 174 L C 2.474 179.406 176.870 0.104 0.000 1.074 174 L CA 1.164 56.087 54.840 0.138 0.000 0.745 174 L CB -0.551 41.549 42.059 0.068 0.000 0.898 174 L HN 0.023 nan 8.230 nan 0.000 0.433 175 E N 0.268 120.479 120.200 0.018 0.000 2.077 175 E HA -0.232 4.115 4.350 -0.005 0.000 0.193 175 E C 2.275 178.860 176.600 -0.026 0.000 0.989 175 E CA 1.457 57.840 56.400 -0.029 0.000 0.800 175 E CB -0.204 29.436 29.700 -0.100 0.000 0.746 175 E HN 0.495 nan 8.360 nan 0.000 0.452 176 A N 0.559 123.351 122.820 -0.046 0.000 1.877 176 A HA -0.139 4.178 4.320 -0.005 0.000 0.216 176 A C 2.046 179.563 177.584 -0.111 0.000 1.186 176 A CA 1.167 53.129 52.037 -0.124 0.000 0.620 176 A CB -0.813 18.032 19.000 -0.258 0.000 0.822 176 A HN 0.156 nan 8.150 nan 0.000 0.443 177 F N 0.232 120.197 119.950 0.025 0.000 2.206 177 F HA 0.048 4.572 4.527 -0.005 0.000 0.298 177 F C 2.636 178.445 175.800 0.015 0.000 1.090 177 F CA 0.998 59.020 58.000 0.038 0.000 1.323 177 F CB -0.635 38.404 39.000 0.064 0.000 1.028 177 F HN 0.292 nan 8.300 nan 0.000 0.492 178 G N -0.734 108.163 108.800 0.162 0.000 2.421 178 G HA2 -0.227 3.730 3.960 -0.005 0.000 0.216 178 G HA3 -0.227 3.730 3.960 -0.005 0.000 0.216 178 G C 1.694 176.609 174.900 0.025 0.000 1.171 178 G CA 1.544 46.688 45.100 0.073 0.000 0.775 178 G HN 0.283 nan 8.290 nan 0.000 0.543 179 T N 1.631 116.182 114.554 -0.004 0.000 2.821 179 T HA 0.072 4.419 4.350 -0.005 0.000 0.267 179 T C 2.792 177.472 174.700 -0.034 0.000 1.046 179 T CA 1.322 63.404 62.100 -0.030 0.000 1.139 179 T CB -0.305 68.534 68.868 -0.048 0.000 0.871 179 T HN 0.373 nan 8.240 nan 0.000 0.454 180 A N 1.283 124.078 122.820 -0.042 0.000 1.933 180 A HA -0.033 4.284 4.320 -0.005 0.000 0.218 180 A C 2.264 179.845 177.584 -0.004 0.000 1.175 180 A CA 1.179 53.187 52.037 -0.048 0.000 0.628 180 A CB -0.777 18.160 19.000 -0.104 0.000 0.814 180 A HN 0.526 nan 8.150 nan 0.000 0.444 181 I N -0.949 119.640 120.570 0.032 0.000 2.179 181 I HA -0.237 3.930 4.170 -0.005 0.000 0.242 181 I C 2.447 178.572 176.117 0.012 0.000 1.088 181 I CA 1.280 62.605 61.300 0.042 0.000 1.357 181 I CB -0.314 37.721 38.000 0.059 0.000 1.051 181 I HN 0.411 nan 8.210 nan 0.000 0.409 182 L N 0.567 121.786 121.223 -0.006 0.000 1.989 182 L HA -0.243 4.094 4.340 -0.005 0.000 0.211 182 L C 2.529 179.373 176.870 -0.043 0.000 1.071 182 L CA 2.018 56.840 54.840 -0.030 0.000 0.749 182 L CB -0.647 41.393 42.059 -0.032 0.000 0.890 182 L HN 0.288 nan 8.230 nan 0.000 0.431 183 C N -1.014 118.256 119.300 -0.050 0.000 2.440 183 C HA -0.062 4.396 4.460 -0.005 0.000 0.278 183 C C 2.653 177.605 174.990 -0.064 0.000 1.295 183 C CA 0.601 59.574 59.018 -0.076 0.000 1.738 183 C CB -1.090 26.595 27.740 -0.093 0.000 1.987 183 C HN 0.658 nan 8.230 nan 0.000 0.492 184 L N 0.985 122.194 121.223 -0.023 0.000 2.141 184 L HA -0.085 4.252 4.340 -0.005 0.000 0.209 184 L C 2.469 179.372 176.870 0.055 0.000 1.094 184 L CA 1.990 56.845 54.840 0.026 0.000 0.763 184 L CB -1.061 41.031 42.059 0.056 0.000 0.908 184 L HN 0.283 nan 8.230 nan 0.000 0.437 185 T N -1.264 113.308 114.554 0.030 0.000 2.708 185 T HA -0.163 4.184 4.350 -0.005 0.000 0.266 185 T C 1.964 176.676 174.700 0.020 0.000 1.037 185 T CA 1.707 63.825 62.100 0.031 0.000 1.146 185 T CB -0.382 68.482 68.868 -0.006 0.000 0.865 185 T HN 0.187 nan 8.240 nan 0.000 0.435 186 V N 1.509 121.410 119.914 -0.021 0.000 2.343 186 V HA -0.137 3.981 4.120 -0.005 0.000 0.247 186 V C 2.495 178.577 176.094 -0.021 0.000 1.051 186 V CA 1.499 63.784 62.300 -0.024 0.000 1.036 186 V CB -0.747 31.037 31.823 -0.066 0.000 0.654 186 V HN 0.406 nan 8.190 nan 0.000 0.451 187 L N -1.091 120.087 121.223 -0.076 0.000 2.017 187 L HA -0.186 4.151 4.340 -0.005 0.000 0.208 187 L C 2.539 179.472 176.870 0.105 0.000 1.073 187 L CA 1.455 56.206 54.840 -0.148 0.000 0.745 187 L CB -0.458 41.392 42.059 -0.349 0.000 0.894 187 L HN 0.286 nan 8.230 nan 0.000 0.432 188 M N -1.389 118.326 119.600 0.192 0.000 2.419 188 M HA -0.040 4.437 4.480 -0.005 0.000 0.264 188 M C 1.897 178.397 176.300 0.333 0.000 1.082 188 M CA 1.179 56.652 55.300 0.288 0.000 1.119 188 M CB -0.352 32.387 32.600 0.231 0.000 1.398 188 M HN 0.201 nan 8.290 nan 0.000 0.453 189 L N -1.314 120.053 121.223 0.239 0.000 2.388 189 L HA 0.220 4.557 4.340 -0.005 0.000 0.209 189 L C 2.294 179.260 176.870 0.158 0.000 1.061 189 L CA 1.081 56.082 54.840 0.269 0.000 0.834 189 L CB -1.309 40.849 42.059 0.165 0.000 1.029 189 L HN 0.164 nan 8.230 nan 0.000 0.473 190 A N -0.861 122.031 122.820 0.120 0.000 1.942 190 A HA 0.059 4.376 4.320 -0.005 0.000 0.209 190 A C 2.214 179.847 177.584 0.081 0.000 1.214 190 A CA 0.729 52.837 52.037 0.119 0.000 0.686 190 A CB -0.228 18.889 19.000 0.194 0.000 0.871 190 A HN 0.084 nan 8.150 nan 0.000 0.460 191 V N 0.811 120.790 119.914 0.108 0.000 2.346 191 V HA -0.051 4.066 4.120 -0.005 0.000 0.244 191 V C 0.645 176.823 176.094 0.139 0.000 1.037 191 V CA 0.813 63.182 62.300 0.114 0.000 1.029 191 V CB -0.623 31.181 31.823 -0.031 0.000 0.663 191 V HN 0.404 nan 8.190 nan 0.000 0.454 192 E N 1.653 121.977 120.200 0.207 0.000 2.414 192 E HA 0.125 4.472 4.350 -0.005 0.000 0.263 192 E C -0.235 176.321 176.600 -0.073 0.000 1.000 192 E CA 0.212 56.752 56.400 0.232 0.000 0.914 192 E CB 0.407 30.377 29.700 0.450 0.000 0.948 192 E HN 0.478 nan 8.360 nan 0.000 0.444 193 K N 3.485 123.868 120.400 -0.029 0.000 2.263 193 K HA 0.306 4.623 4.320 -0.005 0.000 0.272 193 K C -0.368 176.190 176.600 -0.069 0.000 1.033 193 K CA -0.416 55.798 56.287 -0.123 0.000 0.884 193 K CB 0.694 33.186 32.500 -0.013 0.000 1.107 193 K HN 0.578 nan 8.250 nan 0.000 0.460 194 H N -1.144 118.001 119.070 0.125 0.000 2.883 194 H HA 0.246 4.799 4.556 -0.005 0.000 0.277 194 H C 0.334 175.755 175.328 0.155 0.000 1.451 194 H CA -1.110 55.009 56.048 0.118 0.000 1.157 194 H CB 0.501 30.329 29.762 0.111 0.000 1.851 194 H HN 0.202 nan 8.280 nan 0.000 0.566 195 R N -0.090 120.649 120.500 0.399 0.000 2.193 195 R HA 0.032 4.369 4.340 -0.005 0.000 0.229 195 R C 0.846 177.432 176.300 0.478 0.000 1.110 195 R CA 1.365 57.670 56.100 0.341 0.000 0.988 195 R CB -0.540 29.892 30.300 0.220 0.000 0.871 195 R HN 0.703 nan 8.270 nan 0.000 0.458 196 A N -0.838 122.333 122.820 0.584 0.000 2.348 196 A HA 0.102 4.419 4.320 -0.005 0.000 0.224 196 A C 1.635 179.413 177.584 0.323 0.000 1.227 196 A CA 0.102 52.375 52.037 0.393 0.000 0.885 196 A CB 0.056 19.200 19.000 0.240 0.000 0.933 196 A HN 0.230 nan 8.150 nan 0.000 0.506 197 T N 0.408 115.132 114.554 0.283 0.000 2.759 197 T HA -0.201 4.146 4.350 -0.005 0.000 0.269 197 T C 1.717 176.579 174.700 0.271 0.000 1.042 197 T CA 1.560 63.733 62.100 0.123 0.000 1.140 197 T CB -0.465 68.384 68.868 -0.033 0.000 0.864 197 T HN 0.928 nan 8.240 nan 0.000 0.455 198 W N 0.481 121.976 121.300 0.325 0.000 2.364 198 W HA -0.046 4.611 4.660 -0.005 0.000 0.281 198 W C 1.413 178.198 176.519 0.443 0.000 1.219 198 W CA 0.161 57.792 57.345 0.477 0.000 1.220 198 W CB -0.922 28.806 29.460 0.447 0.000 1.127 198 W HN 0.235 nan 8.180 nan 0.000 0.556 199 F N 2.017 121.425 119.950 -0.905 0.000 2.727 199 F HA 0.431 4.955 4.527 -0.005 0.000 0.302 199 F C 2.377 177.908 175.800 -0.448 0.000 1.097 199 F CA 0.315 57.684 58.000 -1.053 0.000 1.330 199 F CB -0.506 37.725 39.000 -1.283 0.000 1.084 199 F HN -0.091 nan 8.300 nan 0.000 0.578 200 A N 1.372 124.005 122.820 -0.313 0.000 1.917 200 A HA -0.163 4.154 4.320 -0.005 0.000 0.219 200 A C -0.298 176.968 177.584 -0.530 0.000 1.182 200 A CA 1.894 53.763 52.037 -0.281 0.000 0.633 200 A CB -2.018 16.940 19.000 -0.069 0.000 0.819 200 A HN 0.319 nan 8.150 nan 0.000 0.448 201 P HA -0.162 nan 4.420 nan 0.000 0.218 201 P C 1.382 178.172 177.300 -0.850 0.000 1.148 201 P CA 1.057 63.504 63.100 -1.089 0.000 0.822 201 P CB -0.133 30.359 31.700 -2.013 0.000 0.784 202 F N 0.258 119.626 119.950 -0.969 0.000 2.113 202 F HA -0.178 4.346 4.527 -0.005 0.000 0.297 202 F C 1.880 177.397 175.800 -0.472 0.000 1.103 202 F CA 1.382 58.995 58.000 -0.645 0.000 1.248 202 F CB -0.737 37.570 39.000 -1.155 0.000 0.999 202 F HN -0.311 nan 8.300 nan 0.000 0.475 203 V N 0.995 120.706 119.914 -0.339 0.000 2.427 203 V HA -0.295 3.822 4.120 -0.005 0.000 0.248 203 V C 2.401 178.342 176.094 -0.256 0.000 1.051 203 V CA 1.979 64.166 62.300 -0.189 0.000 1.048 203 V CB -0.790 31.030 31.823 -0.005 0.000 0.666 203 V HN 0.397 nan 8.190 nan 0.000 0.456 204 I N 1.248 121.651 120.570 -0.280 0.000 2.163 204 I HA -0.188 3.979 4.170 -0.005 0.000 0.243 204 I C 2.648 178.594 176.117 -0.284 0.000 1.085 204 I CA 1.850 63.004 61.300 -0.245 0.000 1.347 204 I CB -0.962 36.889 38.000 -0.250 0.000 1.044 204 I HN 0.403 nan 8.210 nan 0.000 0.408 205 G N 1.320 109.897 108.800 -0.372 0.000 2.418 205 G HA2 -0.199 3.758 3.960 -0.005 0.000 0.217 205 G HA3 -0.199 3.758 3.960 -0.005 0.000 0.217 205 G C 1.574 176.240 174.900 -0.389 0.000 1.158 205 G CA 0.516 45.397 45.100 -0.366 0.000 0.771 205 G HN 0.201 nan 8.290 nan 0.000 0.545 206 I N 1.879 122.161 120.570 -0.480 0.000 2.315 206 I HA -0.090 4.077 4.170 -0.005 0.000 0.248 206 I C 3.231 179.226 176.117 -0.204 0.000 1.117 206 I CA 1.056 62.128 61.300 -0.379 0.000 1.404 206 I CB -1.366 36.393 38.000 -0.401 0.000 1.071 206 I HN 0.257 nan 8.210 nan 0.000 0.419 207 A N 0.784 123.505 122.820 -0.166 0.000 1.902 207 A HA -0.211 4.106 4.320 -0.005 0.000 0.217 207 A C 2.332 179.885 177.584 -0.052 0.000 1.181 207 A CA 1.489 53.477 52.037 -0.082 0.000 0.623 207 A CB -0.868 18.092 19.000 -0.067 0.000 0.818 207 A HN 0.369 nan 8.150 nan 0.000 0.443 208 L N -0.673 120.504 121.223 -0.077 0.000 2.109 208 L HA -0.014 4.323 4.340 -0.005 0.000 0.207 208 L C 2.262 179.177 176.870 0.075 0.000 1.086 208 L CA 1.535 56.387 54.840 0.020 0.000 0.760 208 L CB -0.450 41.596 42.059 -0.021 0.000 0.910 208 L HN 0.470 nan 8.230 nan 0.000 0.437 209 L N -0.309 120.867 121.223 -0.078 0.000 1.989 209 L HA -0.253 4.085 4.340 -0.005 0.000 0.211 209 L C 2.492 179.371 176.870 0.015 0.000 1.071 209 L CA 2.260 57.050 54.840 -0.083 0.000 0.749 209 L CB -0.318 41.605 42.059 -0.228 0.000 0.890 209 L HN 0.477 nan 8.230 nan 0.000 0.431 210 I N -2.568 117.999 120.570 -0.005 0.000 2.315 210 I HA -0.145 4.022 4.170 -0.005 0.000 0.248 210 I C 2.500 178.642 176.117 0.041 0.000 1.117 210 I CA 1.345 62.656 61.300 0.017 0.000 1.404 210 I CB -0.866 37.139 38.000 0.009 0.000 1.071 210 I HN 0.161 nan 8.210 nan 0.000 0.419 211 A N 0.925 123.777 122.820 0.052 0.000 1.972 211 A HA -0.221 4.096 4.320 -0.005 0.000 0.219 211 A C 1.992 179.557 177.584 -0.031 0.000 1.169 211 A CA 2.008 54.060 52.037 0.024 0.000 0.635 211 A CB -1.168 17.841 19.000 0.015 0.000 0.810 211 A HN 0.616 nan 8.150 nan 0.000 0.446 212 H N -0.424 118.625 119.070 -0.036 0.000 2.363 212 H HA 0.089 4.642 4.556 -0.005 0.000 0.301 212 H C 1.859 177.167 175.328 -0.032 0.000 1.074 212 H CA 1.546 57.565 56.048 -0.049 0.000 1.354 212 H CB -0.184 29.552 29.762 -0.043 0.000 1.397 212 H HN 0.380 nan 8.280 nan 0.000 0.516 213 L N -0.175 121.092 121.223 0.074 0.000 2.131 213 L HA -0.155 4.182 4.340 -0.005 0.000 0.210 213 L C 1.889 178.764 176.870 0.008 0.000 1.092 213 L CA 0.976 55.824 54.840 0.014 0.000 0.759 213 L CB -0.323 41.734 42.059 -0.004 0.000 0.903 213 L HN 0.309 nan 8.230 nan 0.000 0.435 214 I N -1.410 119.177 120.570 0.027 0.000 2.286 214 I HA -0.264 3.903 4.170 -0.005 0.000 0.245 214 I C 2.196 178.372 176.117 0.099 0.000 1.104 214 I CA 1.014 62.352 61.300 0.064 0.000 1.397 214 I CB -0.189 37.849 38.000 0.063 0.000 1.072 214 I HN 0.328 nan 8.210 nan 0.000 0.417 215 C N -0.191 119.125 119.300 0.026 0.000 2.609 215 C HA 0.224 4.681 4.460 -0.005 0.000 0.305 215 C C 2.589 177.581 174.990 0.004 0.000 1.319 215 C CA -0.514 58.523 59.018 0.032 0.000 1.793 215 C CB -0.257 27.445 27.740 -0.064 0.000 2.260 215 C HN 0.380 nan 8.230 nan 0.000 0.535 216 I N 0.784 121.329 120.570 -0.042 0.000 2.145 216 I HA -0.316 3.851 4.170 -0.005 0.000 0.244 216 I C 2.463 178.582 176.117 0.004 0.000 1.075 216 I CA 2.112 63.400 61.300 -0.020 0.000 1.332 216 I CB -0.541 37.476 38.000 0.028 0.000 1.033 216 I HN 0.361 nan 8.210 nan 0.000 0.410 217 Y N 0.277 120.463 120.300 -0.191 0.000 2.274 217 Y HA -0.284 4.264 4.550 -0.005 0.000 0.290 217 Y C 2.018 177.756 175.900 -0.270 0.000 1.145 217 Y CA 1.587 59.506 58.100 -0.301 0.000 1.203 217 Y CB -0.171 37.980 38.460 -0.514 0.000 0.984 217 Y HN 0.135 nan 8.280 nan 0.000 0.533 218 Y N -1.706 118.568 120.300 -0.043 0.000 2.500 218 Y HA 0.077 4.624 4.550 -0.005 0.000 0.284 218 Y C 2.398 178.233 175.900 -0.109 0.000 1.118 218 Y CA 1.207 59.229 58.100 -0.129 0.000 1.241 218 Y CB -0.382 38.052 38.460 -0.045 0.000 1.171 218 Y HN 0.172 nan 8.280 nan 0.000 0.540 219 T N -5.328 109.289 114.554 0.105 0.000 3.058 219 T HA 0.440 4.787 4.350 -0.005 0.000 0.278 219 T C 1.669 176.457 174.700 0.147 0.000 0.974 219 T CA 0.459 62.632 62.100 0.122 0.000 0.893 219 T CB 0.306 69.251 68.868 0.127 0.000 1.138 219 T HN 0.363 nan 8.240 nan 0.000 0.529 220 G N 1.751 110.572 108.800 0.035 0.000 2.234 220 G HA2 0.123 4.080 3.960 -0.005 0.000 0.260 220 G HA3 0.123 4.080 3.960 -0.005 0.000 0.260 220 G C 0.580 175.414 174.900 -0.111 0.000 0.987 220 G CA 0.415 45.501 45.100 -0.024 0.000 0.625 220 G HN 1.974 nan 8.290 nan 0.000 0.532 221 A N -1.654 121.095 122.820 -0.119 0.000 1.799 221 A HA 0.375 4.692 4.320 -0.005 0.000 0.229 221 A C 2.006 179.398 177.584 -0.321 0.000 1.331 221 A CA 1.615 53.464 52.037 -0.315 0.000 0.677 221 A CB -1.344 17.229 19.000 -0.711 0.000 1.174 221 A HN 2.283 nan 8.150 nan 0.000 0.240 222 G N 0.531 109.256 108.800 -0.124 0.000 2.624 222 G HA2 0.374 4.331 3.960 -0.005 0.000 0.216 222 G HA3 0.374 4.331 3.960 -0.005 0.000 0.216 222 G C 1.120 175.948 174.900 -0.121 0.000 1.274 222 G CA 0.524 45.552 45.100 -0.120 0.000 0.856 222 G HN 1.878 nan 8.290 nan 0.000 0.555 223 L N -0.269 120.911 121.223 -0.071 0.000 4.429 223 L HA -0.176 4.161 4.340 -0.005 0.000 0.422 223 L C -0.093 176.747 176.870 -0.049 0.000 1.149 223 L CA 0.593 55.390 54.840 -0.072 0.000 0.972 223 L CB -1.725 40.273 42.059 -0.103 0.000 2.059 223 L HN 0.525 nan 8.230 nan 0.000 0.870 224 N N -1.802 116.849 118.700 -0.082 0.000 4.101 224 N HA 0.166 4.903 4.740 -0.005 0.000 0.182 224 N C -2.202 173.195 175.510 -0.189 0.000 1.306 224 N CA -0.835 52.167 53.050 -0.079 0.000 0.883 224 N CB 1.102 39.614 38.487 0.042 0.000 1.686 224 N HN -0.353 nan 8.380 nan 0.000 0.801 225 P HA -0.076 nan 4.420 nan 0.000 0.217 225 P C 1.089 178.156 177.300 -0.388 0.000 1.148 225 P CA 1.679 64.306 63.100 -0.788 0.000 0.828 225 P CB 0.346 31.177 31.700 -1.447 0.000 0.783 226 A N -0.226 122.499 122.820 -0.159 0.000 1.930 226 A HA -0.187 4.130 4.320 -0.005 0.000 0.217 226 A C 2.387 180.050 177.584 0.131 0.000 1.175 226 A CA 1.166 53.229 52.037 0.044 0.000 0.627 226 A CB -0.982 18.044 19.000 0.044 0.000 0.815 226 A HN -0.010 nan 8.150 nan 0.000 0.443 227 R N 0.252 120.799 120.500 0.078 0.000 2.115 227 R HA -0.052 4.285 4.340 -0.005 0.000 0.230 227 R C 1.841 178.250 176.300 0.181 0.000 1.111 227 R CA 1.908 58.115 56.100 0.179 0.000 0.976 227 R CB -0.431 29.934 30.300 0.109 0.000 0.870 227 R HN 0.482 nan 8.270 nan 0.000 0.445 228 S N 0.115 115.837 115.700 0.037 0.000 2.406 228 S HA -0.026 4.441 4.470 -0.005 0.000 0.224 228 S C 1.409 176.120 174.600 0.184 0.000 1.030 228 S CA 0.547 58.727 58.200 -0.033 0.000 0.958 228 S CB -0.282 62.794 63.200 -0.208 0.000 0.811 228 S HN 0.333 nan 8.310 nan 0.000 0.489 229 F N 2.862 122.926 119.950 0.190 0.000 2.146 229 F HA 0.067 4.590 4.527 -0.006 0.000 0.298 229 F C 2.281 178.165 175.800 0.139 0.000 1.096 229 F CA 1.196 59.401 58.000 0.341 0.000 1.275 229 F CB -0.969 38.345 39.000 0.523 0.000 1.008 229 F HN 0.219 nan 8.300 nan 0.000 0.480 230 G N 0.600 109.521 108.800 0.203 0.000 2.480 230 G HA2 -0.236 3.721 3.960 -0.005 0.000 0.216 230 G HA3 -0.236 3.721 3.960 -0.005 0.000 0.216 230 G C -0.705 174.123 174.900 -0.119 0.000 1.200 230 G CA 1.005 46.157 45.100 0.087 0.000 0.782 230 G HN 0.290 nan 8.290 nan 0.000 0.554 231 P HA -0.000 nan 4.420 nan 0.000 0.218 231 P C 2.111 179.139 177.300 -0.454 0.000 1.149 231 P CA 1.790 64.687 63.100 -0.338 0.000 0.817 231 P CB -0.108 31.342 31.700 -0.417 0.000 0.785 232 A N -0.594 121.877 122.820 -0.583 0.000 1.902 232 A HA -0.151 4.166 4.320 -0.005 0.000 0.217 232 A C 2.306 179.383 177.584 -0.844 0.000 1.181 232 A CA 1.735 53.186 52.037 -0.977 0.000 0.623 232 A CB -1.693 16.249 19.000 -1.764 0.000 0.818 232 A HN 0.022 nan 8.150 nan 0.000 0.443 233 V N -0.129 119.409 119.914 -0.627 0.000 2.295 233 V HA -0.252 3.865 4.120 -0.005 0.000 0.246 233 V C 3.059 179.045 176.094 -0.179 0.000 1.049 233 V CA 2.008 64.139 62.300 -0.282 0.000 1.024 233 V CB -1.249 30.424 31.823 -0.250 0.000 0.648 233 V HN 0.610 nan 8.190 nan 0.000 0.447 234 A N -0.158 122.552 122.820 -0.184 0.000 1.933 234 A HA -0.033 4.285 4.320 -0.005 0.000 0.218 234 A C 2.248 179.732 177.584 -0.166 0.000 1.175 234 A CA 1.883 53.848 52.037 -0.120 0.000 0.628 234 A CB -0.591 18.366 19.000 -0.073 0.000 0.814 234 A HN 0.596 nan 8.150 nan 0.000 0.444 235 A N -1.560 121.104 122.820 -0.261 0.000 2.208 235 A HA 0.231 4.548 4.320 -0.005 0.000 0.209 235 A C 1.138 178.610 177.584 -0.187 0.000 1.161 235 A CA 0.445 52.329 52.037 -0.255 0.000 0.782 235 A CB -0.300 18.495 19.000 -0.342 0.000 0.816 235 A HN 0.468 nan 8.150 nan 0.000 0.477 236 R N -0.761 119.643 120.500 -0.161 0.000 3.516 236 R HA -0.141 4.196 4.340 -0.005 0.000 0.271 236 R C -0.240 176.023 176.300 -0.063 0.000 1.098 236 R CA 0.918 56.975 56.100 -0.072 0.000 0.732 236 R CB -2.486 27.791 30.300 -0.039 0.000 1.152 236 R HN 0.426 nan 8.270 nan 0.000 0.455 237 S N 0.259 115.854 115.700 -0.175 0.000 2.736 237 S HA 0.638 5.105 4.470 -0.005 0.000 0.285 237 S C -1.025 173.382 174.600 -0.322 0.000 1.163 237 S CA -0.665 57.439 58.200 -0.160 0.000 1.025 237 S CB 0.734 63.822 63.200 -0.187 0.000 1.030 237 S HN 0.254 nan 8.310 nan 0.000 0.486 238 F N 5.591 125.433 119.950 -0.181 0.000 2.403 238 F HA 0.458 4.984 4.527 -0.003 0.000 0.355 238 F C -1.664 174.038 175.800 -0.163 0.000 1.119 238 F CA -1.592 56.280 58.000 -0.213 0.000 1.007 238 F CB 1.558 40.419 39.000 -0.232 0.000 1.194 238 F HN 0.402 nan 8.300 nan 0.000 0.443 239 P HA 0.100 nan 4.420 nan 0.000 0.272 239 P C 0.136 177.340 177.300 -0.160 0.000 1.223 239 P CA -0.193 62.730 63.100 -0.295 0.000 0.784 239 P CB 0.984 32.149 31.700 -0.892 0.000 0.923 240 N N 0.560 119.215 118.700 -0.076 0.000 2.364 240 N HA -0.151 4.586 4.740 -0.005 0.000 0.183 240 N C 1.304 176.979 175.510 0.275 0.000 1.022 240 N CA 1.063 54.192 53.050 0.132 0.000 0.883 240 N CB -0.526 38.063 38.487 0.170 0.000 0.965 240 N HN 0.612 nan 8.380 nan 0.000 0.438 241 Y N -1.782 118.638 120.300 0.201 0.000 2.470 241 Y HA 0.275 4.822 4.550 -0.005 0.000 0.284 241 Y C 1.834 177.585 175.900 -0.248 0.000 1.188 241 Y CA -0.495 57.547 58.100 -0.096 0.000 1.269 241 Y CB -1.082 37.261 38.460 -0.194 0.000 1.094 241 Y HN 0.030 nan 8.280 nan 0.000 0.518 242 H N 1.339 120.401 119.070 -0.014 0.000 2.460 242 H HA -0.211 4.342 4.556 -0.005 0.000 0.297 242 H C 1.811 177.364 175.328 0.375 0.000 1.103 242 H CA 2.341 58.571 56.048 0.302 0.000 1.292 242 H CB -0.374 29.654 29.762 0.443 0.000 1.376 242 H HN 0.707 nan 8.280 nan 0.000 0.531 243 W N 1.541 123.011 121.300 0.284 0.000 2.387 243 W HA -0.186 4.472 4.660 -0.003 0.000 0.272 243 W C 1.636 178.222 176.519 0.112 0.000 1.224 243 W CA 1.142 58.611 57.345 0.206 0.000 1.210 243 W CB -1.225 28.310 29.460 0.124 0.000 1.125 243 W HN 0.443 nan 8.180 nan 0.000 0.572 244 I N -1.294 118.802 120.570 -0.790 0.000 2.614 244 I HA -0.212 3.956 4.170 -0.005 0.000 0.258 244 I C 1.765 177.585 176.117 -0.495 0.000 1.189 244 I CA 1.372 62.179 61.300 -0.821 0.000 1.462 244 I CB -1.064 36.273 38.000 -1.104 0.000 1.092 244 I HN -0.234 nan 8.210 nan 0.000 0.442 245 Y N -0.566 119.631 120.300 -0.171 0.000 2.529 245 Y HA 0.088 4.635 4.550 -0.005 0.000 0.290 245 Y C 1.416 177.137 175.900 -0.299 0.000 1.177 245 Y CA 0.257 58.214 58.100 -0.238 0.000 1.305 245 Y CB -0.433 37.826 38.460 -0.335 0.000 1.047 245 Y HN 0.226 nan 8.280 nan 0.000 0.522 246 W N -2.179 119.130 121.300 0.015 0.000 3.008 246 W HA 0.145 4.804 4.660 -0.002 0.000 0.259 246 W C 1.931 178.488 176.519 0.062 0.000 1.045 246 W CA -0.085 57.300 57.345 0.068 0.000 1.814 246 W CB -0.819 28.711 29.460 0.116 0.000 1.089 246 W HN -0.136 nan 8.180 nan 0.000 0.606 247 L N 1.011 122.431 121.223 0.327 0.000 2.093 247 L HA 0.101 4.438 4.340 -0.005 0.000 0.208 247 L C 2.148 179.054 176.870 0.060 0.000 1.085 247 L CA 2.536 57.503 54.840 0.211 0.000 0.755 247 L CB -1.341 40.898 42.059 0.299 0.000 0.904 247 L HN 0.052 nan 8.230 nan 0.000 0.435 248 G N -0.235 108.550 108.800 -0.024 0.000 2.511 248 G HA2 -0.212 3.745 3.960 -0.005 0.000 0.216 248 G HA3 -0.212 3.745 3.960 -0.005 0.000 0.216 248 G C -0.602 174.254 174.900 -0.074 0.000 1.218 248 G CA 0.942 45.972 45.100 -0.115 0.000 0.788 248 G HN 0.364 nan 8.290 nan 0.000 0.560 249 P HA -0.027 nan 4.420 nan 0.000 0.218 249 P C 1.873 179.173 177.300 0.001 0.000 1.148 249 P CA 0.704 63.779 63.100 -0.043 0.000 0.822 249 P CB -0.039 31.617 31.700 -0.073 0.000 0.784 250 I N -1.384 119.223 120.570 0.062 0.000 2.179 250 I HA -0.235 3.932 4.170 -0.005 0.000 0.242 250 I C 2.243 178.487 176.117 0.212 0.000 1.088 250 I CA 1.382 62.775 61.300 0.155 0.000 1.357 250 I CB -0.629 37.499 38.000 0.213 0.000 1.051 250 I HN -0.102 nan 8.210 nan 0.000 0.409 251 L N 0.284 121.558 121.223 0.085 0.000 2.083 251 L HA -0.156 4.181 4.340 -0.005 0.000 0.209 251 L C 2.649 179.519 176.870 0.001 0.000 1.083 251 L CA 1.551 56.406 54.840 0.025 0.000 0.752 251 L CB -1.104 40.880 42.059 -0.124 0.000 0.899 251 L HN 0.334 nan 8.230 nan 0.000 0.433 252 G N -0.543 108.223 108.800 -0.057 0.000 2.418 252 G HA2 -0.231 3.726 3.960 -0.005 0.000 0.217 252 G HA3 -0.231 3.726 3.960 -0.005 0.000 0.217 252 G C 1.776 176.649 174.900 -0.046 0.000 1.158 252 G CA 0.767 45.809 45.100 -0.097 0.000 0.771 252 G HN 0.464 nan 8.290 nan 0.000 0.545 253 A N 0.335 123.145 122.820 -0.018 0.000 1.902 253 A HA 0.118 4.435 4.320 -0.005 0.000 0.217 253 A C 2.173 179.720 177.584 -0.061 0.000 1.181 253 A CA 1.300 53.293 52.037 -0.074 0.000 0.623 253 A CB -0.543 18.378 19.000 -0.132 0.000 0.818 253 A HN 0.296 nan 8.150 nan 0.000 0.443 254 F N -0.831 119.109 119.950 -0.018 0.000 2.186 254 F HA -0.108 4.416 4.527 -0.005 0.000 0.299 254 F C 2.060 177.884 175.800 0.040 0.000 1.090 254 F CA 1.411 59.440 58.000 0.048 0.000 1.307 254 F CB -0.289 38.724 39.000 0.021 0.000 1.019 254 F HN 0.272 nan 8.300 nan 0.000 0.489 255 L N 0.277 121.571 121.223 0.120 0.000 2.017 255 L HA -0.085 4.252 4.340 -0.005 0.000 0.208 255 L C 2.384 179.226 176.870 -0.047 0.000 1.073 255 L CA 2.000 56.833 54.840 -0.012 0.000 0.745 255 L CB -1.236 40.733 42.059 -0.150 0.000 0.894 255 L HN 0.043 nan 8.230 nan 0.000 0.432 256 A N -1.148 121.647 122.820 -0.042 0.000 1.877 256 A HA -0.302 4.016 4.320 -0.005 0.000 0.216 256 A C 2.333 179.899 177.584 -0.030 0.000 1.186 256 A CA 1.865 53.872 52.037 -0.051 0.000 0.620 256 A CB -1.353 17.616 19.000 -0.051 0.000 0.822 256 A HN 0.671 nan 8.150 nan 0.000 0.443 257 Y N 2.131 122.364 120.300 -0.113 0.000 2.151 257 Y HA -0.277 4.270 4.550 -0.005 0.000 0.284 257 Y C 2.785 178.689 175.900 0.006 0.000 1.166 257 Y CA 2.132 60.182 58.100 -0.084 0.000 1.163 257 Y CB -0.586 37.759 38.460 -0.191 0.000 0.974 257 Y HN 0.417 nan 8.280 nan 0.000 0.511 258 S N -0.163 115.354 115.700 -0.305 0.000 2.383 258 S HA -0.187 4.280 4.470 -0.005 0.000 0.227 258 S C 1.999 176.342 174.600 -0.429 0.000 1.026 258 S CA 1.485 59.439 58.200 -0.410 0.000 0.981 258 S CB -1.050 62.080 63.200 -0.116 0.000 0.818 258 S HN 0.560 nan 8.310 nan 0.000 0.472 259 I N -0.096 120.249 120.570 -0.375 0.000 2.163 259 I HA -0.079 4.088 4.170 -0.005 0.000 0.240 259 I C 2.447 178.157 176.117 -0.679 0.000 1.081 259 I CA 1.560 62.501 61.300 -0.599 0.000 1.353 259 I CB -0.462 37.178 38.000 -0.599 0.000 1.054 259 I HN 0.444 nan 8.210 nan 0.000 0.407 260 W N 1.932 122.908 121.300 -0.539 0.000 2.335 260 W HA -0.324 4.333 4.660 -0.005 0.000 0.311 260 W C 2.660 178.957 176.519 -0.370 0.000 1.213 260 W CA 2.024 59.187 57.345 -0.304 0.000 1.274 260 W CB -0.228 29.128 29.460 -0.174 0.000 1.148 260 W HN 0.097 nan 8.180 nan 0.000 0.498 261 Q N 0.387 119.871 119.800 -0.527 0.000 2.084 261 Q HA -0.253 4.084 4.340 -0.005 0.000 0.202 261 Q C 2.398 177.791 176.000 -1.011 0.000 0.978 261 Q CA 2.548 57.751 55.803 -1.000 0.000 0.844 261 Q CB -0.835 27.154 28.738 -1.248 0.000 0.898 261 Q HN 0.518 nan 8.270 nan 0.000 0.426 262 M N -1.427 117.777 119.600 -0.659 0.000 2.080 262 M HA -0.197 4.280 4.480 -0.005 0.000 0.260 262 M C 1.125 177.370 176.300 -0.092 0.000 1.068 262 M CA 1.696 56.825 55.300 -0.285 0.000 1.109 262 M CB -0.286 32.150 32.600 -0.274 0.000 1.342 262 M HN 0.325 nan 8.290 nan 0.000 0.405 263 W N 1.291 122.438 121.300 -0.255 0.000 2.363 263 W HA -0.121 4.536 4.660 -0.004 0.000 0.296 263 W C 2.269 178.735 176.519 -0.088 0.000 1.212 263 W CA 0.853 58.090 57.345 -0.180 0.000 1.260 263 W CB -1.034 28.184 29.460 -0.404 0.000 1.131 263 W HN 0.243 nan 8.180 nan 0.000 0.530 264 K N -0.835 119.449 120.400 -0.194 0.000 2.057 264 K HA -0.164 4.153 4.320 -0.005 0.000 0.206 264 K C 1.766 178.362 176.600 -0.007 0.000 1.050 264 K CA 1.126 57.264 56.287 -0.250 0.000 0.935 264 K CB -1.185 30.847 32.500 -0.780 0.000 0.715 264 K HN 0.171 nan 8.250 nan 0.000 0.439 265 W N 1.328 122.576 121.300 -0.086 0.000 2.363 265 W HA -0.037 4.620 4.660 -0.005 0.000 0.296 265 W C 1.881 178.406 176.519 0.010 0.000 1.212 265 W CA 0.584 57.908 57.345 -0.035 0.000 1.260 265 W CB -0.798 28.640 29.460 -0.037 0.000 1.131 265 W HN -0.001 nan 8.180 nan 0.000 0.530 266 L N 0.885 122.272 121.223 0.274 0.000 2.610 266 L HA -0.034 4.303 4.340 -0.005 0.000 0.232 266 L C 0.380 177.338 176.870 0.146 0.000 1.149 266 L CA 0.382 55.346 54.840 0.207 0.000 0.872 266 L CB -0.813 41.396 42.059 0.249 0.000 0.992 266 L HN -0.004 nan 8.230 nan 0.000 0.447 267 N N 0.013 118.787 118.700 0.124 0.000 2.714 267 N HA -0.281 4.456 4.740 -0.005 0.000 0.253 267 N C 0.788 176.264 175.510 -0.057 0.000 1.024 267 N CA 1.140 54.198 53.050 0.013 0.000 0.726 267 N CB -1.382 37.103 38.487 -0.004 0.000 0.908 267 N HN 0.595 nan 8.380 nan 0.000 0.542 268 Y N 0.220 120.507 120.300 -0.023 0.000 2.241 268 Y HA -0.256 4.291 4.550 -0.005 0.000 0.286 268 Y C 2.237 178.076 175.900 -0.103 0.000 1.166 268 Y CA 1.850 59.899 58.100 -0.085 0.000 1.203 268 Y CB -0.263 38.069 38.460 -0.214 0.000 0.977 268 Y HN 0.353 nan 8.280 nan 0.000 0.529 269 Q N 1.489 120.760 119.800 -0.883 0.000 2.451 269 Q HA 0.087 4.424 4.340 -0.005 0.000 0.206 269 Q C -0.455 175.375 176.000 -0.283 0.000 0.947 269 Q CA 0.728 56.143 55.803 -0.647 0.000 0.937 269 Q CB -0.345 27.894 28.738 -0.831 0.000 1.025 269 Q HN 0.436 nan 8.270 nan 0.000 0.511 270 T N 1.139 115.566 114.554 -0.212 0.000 2.812 270 T HA 0.310 4.657 4.350 -0.005 0.000 0.282 270 T C 0.439 175.097 174.700 -0.069 0.000 0.990 270 T CA -0.365 61.665 62.100 -0.117 0.000 0.960 270 T CB 1.851 70.659 68.868 -0.100 0.000 0.948 270 T HN 0.022 nan 8.240 nan 0.000 0.438 271 T N 2.357 116.882 114.554 -0.048 0.000 2.737 271 T HA -0.025 4.322 4.350 -0.005 0.000 0.265 271 T C 0.801 175.490 174.700 -0.018 0.000 1.038 271 T CA 0.974 63.057 62.100 -0.028 0.000 1.144 271 T CB -0.014 68.840 68.868 -0.022 0.000 0.866 271 T HN 0.434 nan 8.240 nan 0.000 0.434 272 N N 2.231 120.919 118.700 -0.020 0.000 2.851 272 N HA 0.304 5.041 4.740 -0.005 0.000 0.248 272 N C -2.480 173.022 175.510 -0.013 0.000 1.221 272 N CA -0.927 52.116 53.050 -0.012 0.000 0.847 272 N CB 1.273 39.755 38.487 -0.009 0.000 1.150 272 N HN 0.381 nan 8.380 nan 0.000 0.507 273 P HA 0.000 nan 4.420 nan 0.000 0.216 273 P CA 0.000 63.094 63.100 -0.011 0.000 0.800 273 P CB 0.000 31.697 31.700 -0.006 0.000 0.726