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 1p6x_1_B DATA FIRST_RESID 21 DATA SEQUENCE HMVTIVRIYL DGVYGIGKST TGRVMASAAS GGSPTLYFPE PMAYWRTLFE DATA SEQUENCE TDVISGIYDT QNRKQQGNLA VDDAALITAH YQSRFTTPYL ILHDHTCTLF DATA SEQUENCE GGNSLQRGTQ PDLTLVFDRH PVASTVCFPA ARYLLGDMSM CALMAMVATL DATA SEQUENCE PREPQGGNIV VTTLNVEEHI RRLRTRARIG EQIDITLIAT LRNVYFMLVN DATA SEQUENCE TCHFLRSGRV WRDGWGELPT SCGAYKHRAT QMDAFQERVS PELGDTLFAL DATA SEQUENCE FKTQELLDDR GVILEVHAWA LDALMLKLRN LNVFSADLSG TPRQCAAVVE DATA SEQUENCE SLLPLMSSTL SDFDSASALE RAARTFNAEM G 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 21 H HA 0.000 nan 4.556 nan 0.000 0.296 21 H C 0.000 175.369 175.328 0.069 0.000 0.993 21 H CA 0.000 56.072 56.048 0.040 0.000 1.023 21 H CB 0.000 29.775 29.762 0.021 0.000 1.292 22 M N 1.364 121.002 119.600 0.063 0.000 2.342 22 M HA 0.617 5.097 4.480 0.000 0.000 0.332 22 M C 0.142 176.492 176.300 0.083 0.000 1.166 22 M CA -1.294 54.048 55.300 0.070 0.000 1.086 22 M CB 1.578 34.210 32.600 0.054 0.000 1.541 22 M HN 0.423 nan 8.290 nan 0.000 0.462 23 V N 1.835 121.800 119.914 0.086 0.000 2.398 23 V HA 0.351 4.471 4.120 0.000 0.000 0.286 23 V C 0.083 176.216 176.094 0.065 0.000 1.026 23 V CA -0.694 61.654 62.300 0.080 0.000 0.868 23 V CB 1.633 33.502 31.823 0.076 0.000 0.982 23 V HN 0.855 nan 8.190 nan 0.000 0.443 24 T N 6.956 121.544 114.554 0.057 0.000 2.749 24 T HA 0.567 4.917 4.350 0.000 0.000 0.295 24 T C -0.135 174.594 174.700 0.049 0.000 0.936 24 T CA 0.209 62.339 62.100 0.050 0.000 1.060 24 T CB 0.062 68.954 68.868 0.041 0.000 0.904 24 T HN 0.379 nan 8.240 nan 0.000 0.500 25 I N 3.173 123.776 120.570 0.055 0.000 2.433 25 I HA 0.452 4.623 4.170 0.000 0.000 0.292 25 I C -0.483 175.651 176.117 0.028 0.000 1.001 25 I CA -1.103 60.229 61.300 0.055 0.000 1.119 25 I CB 2.049 40.109 38.000 0.101 0.000 1.289 25 I HN 0.243 nan 8.210 nan 0.000 0.438 26 V N 6.560 126.480 119.914 0.010 0.000 2.409 26 V HA 0.448 4.568 4.120 0.000 0.000 0.291 26 V C -0.085 175.986 176.094 -0.039 0.000 1.020 26 V CA -0.653 61.638 62.300 -0.014 0.000 0.848 26 V CB 1.698 33.513 31.823 -0.014 0.000 0.990 26 V HN 0.765 nan 8.190 nan 0.000 0.430 27 R N 5.339 125.781 120.500 -0.097 0.000 2.460 27 R HA 0.825 5.165 4.340 0.000 0.000 0.303 27 R C -1.434 174.787 176.300 -0.132 0.000 0.968 27 R CA -0.675 55.335 56.100 -0.151 0.000 0.889 27 R CB 1.707 31.785 30.300 -0.371 0.000 1.123 27 R HN 0.550 nan 8.270 nan 0.000 0.455 28 I N 3.064 123.572 120.570 -0.103 0.000 2.465 28 I HA 0.292 4.462 4.170 0.000 0.000 0.291 28 I C -1.063 175.039 176.117 -0.025 0.000 1.014 28 I CA -1.158 60.136 61.300 -0.011 0.000 1.093 28 I CB 1.809 39.828 38.000 0.031 0.000 1.267 28 I HN 0.587 nan 8.210 nan 0.000 0.431 29 Y N 6.188 126.627 120.300 0.232 0.000 2.385 29 Y HA 0.425 4.975 4.550 0.000 0.000 0.341 29 Y C -0.046 175.988 175.900 0.223 0.000 0.965 29 Y CA -0.534 57.732 58.100 0.276 0.000 1.180 29 Y CB 0.984 39.603 38.460 0.265 0.000 1.139 29 Y HN 0.335 nan 8.280 nan 0.000 0.502 30 L N 4.778 126.208 121.223 0.345 0.000 2.313 30 L HA 0.255 4.595 4.340 0.000 0.000 0.282 30 L C -0.355 176.665 176.870 0.249 0.000 1.092 30 L CA 0.360 55.352 54.840 0.253 0.000 0.831 30 L CB 0.481 42.677 42.059 0.228 0.000 1.159 30 L HN 0.703 nan 8.230 nan 0.000 0.442 31 D N 1.680 122.183 120.400 0.172 0.000 2.579 31 D HA 0.809 5.449 4.640 0.000 0.000 0.257 31 D C -0.386 175.830 176.300 -0.140 0.000 1.176 31 D CA 0.188 54.262 54.000 0.124 0.000 0.914 31 D CB 2.772 43.725 40.800 0.255 0.000 1.431 31 D HN 0.629 nan 8.370 nan 0.000 0.454 32 G N -0.590 107.894 108.800 -0.527 0.000 2.369 32 G HA2 0.147 4.107 3.960 0.000 0.000 0.295 32 G HA3 0.147 4.107 3.960 0.000 0.000 0.295 32 G C -1.071 173.288 174.900 -0.901 0.000 1.298 32 G CA -0.425 43.977 45.100 -1.163 0.000 0.940 32 G HN 0.397 nan 8.290 nan 0.000 0.536 33 V N 0.908 120.396 119.914 -0.711 0.000 2.872 33 V HA 0.370 4.490 4.120 0.000 0.000 0.307 33 V C 0.917 176.978 176.094 -0.055 0.000 1.072 33 V CA 0.373 62.512 62.300 -0.269 0.000 1.148 33 V CB 0.163 31.876 31.823 -0.183 0.000 0.954 33 V HN 1.023 nan 8.190 nan 0.000 0.490 34 Y N 1.367 121.752 120.300 0.141 0.000 2.457 34 Y HA 0.524 5.074 4.550 0.000 0.000 0.341 34 Y C 1.233 177.252 175.900 0.198 0.000 1.240 34 Y CA -0.271 57.935 58.100 0.176 0.000 1.437 34 Y CB 0.144 38.740 38.460 0.225 0.000 1.328 34 Y HN 0.943 nan 8.280 nan 0.000 0.588 35 G N 2.227 111.150 108.800 0.205 0.000 2.176 35 G HA2 -0.302 3.658 3.960 0.000 0.000 0.253 35 G HA3 -0.302 3.658 3.960 0.000 0.000 0.253 35 G C 0.499 175.431 174.900 0.053 0.000 0.979 35 G CA 0.379 45.567 45.100 0.147 0.000 0.641 35 G HN 0.760 nan 8.290 nan 0.000 0.530 36 I N 0.536 121.046 120.570 -0.100 0.000 3.226 36 I HA 0.336 4.506 4.170 0.000 0.000 0.277 36 I C 2.063 178.124 176.117 -0.092 0.000 1.243 36 I CA 1.274 62.432 61.300 -0.238 0.000 1.459 36 I CB 0.189 37.950 38.000 -0.399 0.000 1.093 36 I HN 0.874 nan 8.210 nan 0.000 0.453 37 G N 1.600 110.388 108.800 -0.019 0.000 2.143 37 G HA2 -0.249 3.711 3.960 0.000 0.000 0.175 37 G HA3 -0.249 3.711 3.960 0.000 0.000 0.175 37 G C 1.067 175.976 174.900 0.014 0.000 1.004 37 G CA 0.351 45.454 45.100 0.004 0.000 0.671 37 G HN 0.360 nan 8.290 nan 0.000 0.512 38 K N 0.657 121.078 120.400 0.034 0.000 2.057 38 K HA -0.028 4.293 4.320 0.000 0.000 0.207 38 K C 2.304 178.964 176.600 0.100 0.000 1.049 38 K CA 2.036 58.363 56.287 0.066 0.000 0.931 38 K CB -0.387 32.164 32.500 0.086 0.000 0.714 38 K HN 0.278 nan 8.250 nan 0.000 0.440 39 S N 0.565 116.343 115.700 0.130 0.000 2.368 39 S HA -0.085 4.385 4.470 0.000 0.000 0.224 39 S C 1.909 176.484 174.600 -0.043 0.000 1.029 39 S CA 1.687 59.972 58.200 0.142 0.000 0.988 39 S CB -0.370 62.958 63.200 0.213 0.000 0.838 39 S HN 0.476 nan 8.310 nan 0.000 0.462 40 T N 2.270 116.812 114.554 -0.020 0.000 2.684 40 T HA -0.120 4.230 4.350 0.000 0.000 0.267 40 T C 2.060 176.701 174.700 -0.098 0.000 1.036 40 T CA 1.848 63.911 62.100 -0.062 0.000 1.148 40 T CB -0.841 68.015 68.868 -0.021 0.000 0.863 40 T HN 0.439 nan 8.240 nan 0.000 0.436 41 T N 1.245 115.763 114.554 -0.061 0.000 2.684 41 T HA -0.084 4.266 4.350 0.000 0.000 0.267 41 T C 2.270 176.907 174.700 -0.105 0.000 1.036 41 T CA 1.411 63.477 62.100 -0.058 0.000 1.148 41 T CB -0.989 67.869 68.868 -0.016 0.000 0.863 41 T HN 0.531 nan 8.240 nan 0.000 0.436 42 G N 1.371 110.089 108.800 -0.137 0.000 2.440 42 G HA2 -0.244 3.716 3.960 0.000 0.000 0.218 42 G HA3 -0.244 3.716 3.960 0.000 0.000 0.218 42 G C 1.732 176.274 174.900 -0.596 0.000 1.154 42 G CA 0.614 45.565 45.100 -0.249 0.000 0.767 42 G HN 0.426 nan 8.290 nan 0.000 0.552 43 R N -0.290 119.757 120.500 -0.754 0.000 2.073 43 R HA -0.020 4.320 4.340 0.000 0.000 0.234 43 R C 2.711 178.852 176.300 -0.264 0.000 1.134 43 R CA 1.199 56.958 56.100 -0.569 0.000 0.952 43 R CB -0.671 29.399 30.300 -0.383 0.000 0.850 43 R HN 0.281 nan 8.270 nan 0.000 0.433 44 V N 1.516 121.318 119.914 -0.188 0.000 2.252 44 V HA -0.331 3.789 4.120 0.000 0.000 0.249 44 V C 2.360 178.399 176.094 -0.091 0.000 1.056 44 V CA 2.052 64.287 62.300 -0.110 0.000 1.022 44 V CB -0.454 31.322 31.823 -0.079 0.000 0.641 44 V HN 0.346 nan 8.190 nan 0.000 0.445 45 M N 0.030 119.575 119.600 -0.091 0.000 2.106 45 M HA -0.192 4.288 4.480 0.000 0.000 0.259 45 M C 2.166 178.438 176.300 -0.047 0.000 1.068 45 M CA 2.285 57.551 55.300 -0.056 0.000 1.100 45 M CB -0.564 32.015 32.600 -0.035 0.000 1.351 45 M HN 0.401 nan 8.290 nan 0.000 0.404 46 A N 0.058 122.840 122.820 -0.063 0.000 2.169 46 A HA 0.047 4.367 4.320 0.000 0.000 0.212 46 A C 1.167 178.725 177.584 -0.044 0.000 1.153 46 A CA 0.407 52.423 52.037 -0.036 0.000 0.756 46 A CB -0.532 18.469 19.000 0.001 0.000 0.813 46 A HN 0.507 nan 8.150 nan 0.000 0.471 47 S N -0.360 115.305 115.700 -0.059 0.000 2.531 47 S HA 0.490 4.960 4.470 0.000 0.000 0.279 47 S C 1.138 175.717 174.600 -0.034 0.000 1.305 47 S CA -0.063 58.108 58.200 -0.048 0.000 1.058 47 S CB 1.429 64.596 63.200 -0.055 0.000 0.899 47 S HN 0.787 nan 8.310 nan 0.000 0.493 48 A N 3.874 126.677 122.820 -0.028 0.000 1.978 48 A HA 0.063 4.383 4.320 0.000 0.000 0.220 48 A C 2.374 179.947 177.584 -0.019 0.000 1.170 48 A CA 1.708 53.732 52.037 -0.021 0.000 0.636 48 A CB -1.487 17.503 19.000 -0.017 0.000 0.810 48 A HN 1.468 nan 8.150 nan 0.000 0.448 49 A N -0.118 122.689 122.820 -0.022 0.000 2.076 49 A HA -0.086 4.234 4.320 0.000 0.000 0.220 49 A C 2.321 179.893 177.584 -0.020 0.000 1.160 49 A CA 2.066 54.091 52.037 -0.020 0.000 0.653 49 A CB -0.697 18.290 19.000 -0.022 0.000 0.801 49 A HN 1.025 nan 8.150 nan 0.000 0.455 50 S N -1.414 114.272 115.700 -0.024 0.000 2.593 50 S HA 0.385 4.855 4.470 0.000 0.000 0.217 50 S C 1.369 175.958 174.600 -0.018 0.000 0.966 50 S CA 1.097 59.284 58.200 -0.023 0.000 0.914 50 S CB -0.876 62.306 63.200 -0.029 0.000 0.776 50 S HN 1.893 nan 8.310 nan 0.000 0.523 51 G N 1.272 110.062 108.800 -0.016 0.000 2.611 51 G HA2 0.092 4.052 3.960 0.000 0.000 0.301 51 G HA3 0.092 4.052 3.960 0.000 0.000 0.301 51 G C 0.945 175.838 174.900 -0.011 0.000 1.233 51 G CA 0.097 45.190 45.100 -0.012 0.000 0.993 51 G HN 2.002 nan 8.290 nan 0.000 0.553 52 G N -1.890 106.905 108.800 -0.009 0.000 2.645 52 G HA2 0.377 4.337 3.960 0.000 0.000 0.246 52 G HA3 0.377 4.337 3.960 0.000 0.000 0.246 52 G C 0.626 175.523 174.900 -0.004 0.000 1.322 52 G CA 1.435 46.530 45.100 -0.008 0.000 0.898 52 G HN 2.747 nan 8.290 nan 0.000 0.573 53 S N 0.815 116.513 115.700 -0.003 0.000 2.652 53 S HA 0.793 5.263 4.470 0.000 0.000 0.270 53 S C -1.791 172.808 174.600 -0.001 0.000 1.243 53 S CA -0.583 57.618 58.200 0.001 0.000 0.999 53 S CB 0.402 63.604 63.200 0.005 0.000 0.973 53 S HN 0.756 nan 8.310 nan 0.000 0.544 54 P HA 0.206 nan 4.420 nan 0.000 0.260 54 P C -0.784 176.512 177.300 -0.007 0.000 1.185 54 P CA 0.366 63.464 63.100 -0.003 0.000 0.763 54 P CB 0.347 32.048 31.700 0.002 0.000 0.776 55 T N 4.288 118.834 114.554 -0.013 0.000 2.848 55 T HA 0.559 4.909 4.350 0.000 0.000 0.285 55 T C -0.243 174.443 174.700 -0.024 0.000 0.995 55 T CA -0.507 61.586 62.100 -0.013 0.000 0.970 55 T CB 0.718 69.581 68.868 -0.010 0.000 0.976 55 T HN 0.103 nan 8.240 nan 0.000 0.441 56 L N 2.784 123.986 121.223 -0.034 0.000 2.342 56 L HA 0.658 4.999 4.340 0.000 0.000 0.271 56 L C -1.199 175.635 176.870 -0.061 0.000 1.008 56 L CA -1.239 53.544 54.840 -0.095 0.000 0.818 56 L CB 1.598 43.555 42.059 -0.171 0.000 1.296 56 L HN 0.647 nan 8.230 nan 0.000 0.427 57 Y N 1.859 122.002 120.300 -0.262 0.000 2.391 57 Y HA 0.562 5.112 4.550 0.000 0.000 0.341 57 Y C -1.481 174.254 175.900 -0.275 0.000 0.965 57 Y CA -0.999 56.997 58.100 -0.174 0.000 1.067 57 Y CB 1.361 39.773 38.460 -0.080 0.000 1.199 57 Y HN 0.277 nan 8.280 nan 0.000 0.450 58 F N 8.303 127.778 119.950 -0.791 0.000 2.361 58 F HA 0.490 5.017 4.527 0.000 0.000 0.364 58 F C -2.109 173.243 175.800 -0.746 0.000 1.117 58 F CA -2.436 55.235 58.000 -0.549 0.000 1.071 58 F CB 1.056 39.794 39.000 -0.436 0.000 1.188 58 F HN 0.377 nan 8.300 nan 0.000 0.464 59 P HA 0.053 nan 4.420 nan 0.000 0.274 59 P C -0.379 176.952 177.300 0.053 0.000 1.256 59 P CA -0.399 62.555 63.100 -0.243 0.000 0.795 59 P CB 0.776 32.479 31.700 0.006 0.000 1.038 60 E N 1.221 121.485 120.200 0.106 0.000 2.442 60 E HA -0.014 4.336 4.350 0.000 0.000 0.262 60 E C -1.540 174.858 176.600 -0.337 0.000 1.004 60 E CA -1.091 55.305 56.400 -0.006 0.000 0.928 60 E CB -0.039 29.741 29.700 0.133 0.000 0.937 60 E HN 0.322 nan 8.360 nan 0.000 0.446 61 P HA -0.020 nan 4.420 nan 0.000 0.225 61 P C 0.306 177.116 177.300 -0.818 0.000 1.768 61 P CA 0.121 62.722 63.100 -0.831 0.000 0.943 61 P CB 0.125 31.307 31.700 -0.864 0.000 1.936 62 M N 2.069 121.393 119.600 -0.459 0.000 2.108 62 M HA -0.172 4.309 4.480 0.000 0.000 0.261 62 M C 2.045 178.320 176.300 -0.041 0.000 1.066 62 M CA 2.082 57.306 55.300 -0.127 0.000 1.107 62 M CB -1.089 31.521 32.600 0.017 0.000 1.356 62 M HN 0.189 nan 8.290 nan 0.000 0.406 63 A N -1.771 120.981 122.820 -0.114 0.000 1.972 63 A HA -0.216 4.104 4.320 0.000 0.000 0.219 63 A C 2.137 179.704 177.584 -0.027 0.000 1.169 63 A CA 1.533 53.527 52.037 -0.072 0.000 0.635 63 A CB -1.224 17.701 19.000 -0.125 0.000 0.810 63 A HN 0.671 nan 8.150 nan 0.000 0.446 64 Y N -1.274 118.928 120.300 -0.163 0.000 2.200 64 Y HA -0.208 4.342 4.550 0.000 0.000 0.290 64 Y C 2.145 178.137 175.900 0.154 0.000 1.137 64 Y CA 1.659 59.736 58.100 -0.037 0.000 1.163 64 Y CB -0.100 38.274 38.460 -0.143 0.000 0.988 64 Y HN 0.461 nan 8.280 nan 0.000 0.518 65 W N 0.297 121.710 121.300 0.187 0.000 2.418 65 W HA -0.023 4.637 4.660 0.000 0.000 0.292 65 W C 2.204 178.715 176.519 -0.013 0.000 1.213 65 W CA 1.097 58.459 57.345 0.029 0.000 1.283 65 W CB -0.574 28.858 29.460 -0.047 0.000 1.119 65 W HN 0.119 nan 8.180 nan 0.000 0.542 66 R N -1.518 119.120 120.500 0.230 0.000 2.140 66 R HA 0.046 4.386 4.340 0.000 0.000 0.200 66 R C 2.030 178.373 176.300 0.072 0.000 1.069 66 R CA 1.750 57.928 56.100 0.131 0.000 1.088 66 R CB -0.418 29.956 30.300 0.124 0.000 1.012 66 R HN 0.101 nan 8.270 nan 0.000 0.500 67 T N -2.139 112.433 114.554 0.030 0.000 2.954 67 T HA 0.234 4.584 4.350 0.000 0.000 0.252 67 T C 1.872 176.513 174.700 -0.098 0.000 0.983 67 T CA -0.237 61.849 62.100 -0.023 0.000 0.941 67 T CB 0.088 68.935 68.868 -0.036 0.000 1.141 67 T HN -0.049 nan 8.240 nan 0.000 0.500 68 L N -0.360 120.758 121.223 -0.176 0.000 2.141 68 L HA 0.258 4.598 4.340 0.000 0.000 0.209 68 L C 0.420 176.916 176.870 -0.622 0.000 1.094 68 L CA 1.023 55.602 54.840 -0.436 0.000 0.763 68 L CB -0.286 41.395 42.059 -0.630 0.000 0.908 68 L HN 0.224 nan 8.230 nan 0.000 0.437 69 F N -1.405 118.453 119.950 -0.153 0.000 2.572 69 F HA 0.228 4.755 4.527 0.000 0.000 0.342 69 F C 1.610 177.381 175.800 -0.048 0.000 1.064 69 F CA -0.817 57.120 58.000 -0.104 0.000 1.008 69 F CB 0.531 39.465 39.000 -0.110 0.000 1.303 69 F HN -0.269 nan 8.300 nan 0.000 0.492 70 E N -0.140 120.174 120.200 0.190 0.000 2.153 70 E HA -0.053 4.297 4.350 0.000 0.000 0.194 70 E C 0.178 176.842 176.600 0.106 0.000 0.988 70 E CA 1.103 57.566 56.400 0.105 0.000 0.811 70 E CB -0.269 29.483 29.700 0.088 0.000 0.746 70 E HN 0.492 nan 8.360 nan 0.000 0.466 71 T N 1.529 116.167 114.554 0.140 0.000 2.875 71 T HA 0.147 4.497 4.350 0.000 0.000 0.284 71 T C -0.181 174.597 174.700 0.129 0.000 0.995 71 T CA -0.675 61.510 62.100 0.142 0.000 1.060 71 T CB 1.691 70.677 68.868 0.197 0.000 0.967 71 T HN -0.102 nan 8.240 nan 0.000 0.476 72 D N 2.432 122.882 120.400 0.083 0.000 2.317 72 D HA 0.149 4.789 4.640 0.000 0.000 0.234 72 D C 1.394 177.662 176.300 -0.052 0.000 1.112 72 D CA -0.699 53.323 54.000 0.038 0.000 0.840 72 D CB 1.472 42.288 40.800 0.027 0.000 1.078 72 D HN 0.323 nan 8.370 nan 0.000 0.486 73 V N 2.976 122.818 119.914 -0.119 0.000 2.667 73 V HA -0.091 4.029 4.120 0.000 0.000 0.252 73 V C 2.167 178.021 176.094 -0.399 0.000 1.065 73 V CA 0.816 62.913 62.300 -0.338 0.000 1.083 73 V CB -0.663 30.817 31.823 -0.573 0.000 0.692 73 V HN 0.548 nan 8.190 nan 0.000 0.468 74 I N 2.467 122.904 120.570 -0.222 0.000 2.202 74 I HA -0.186 3.984 4.170 0.000 0.000 0.242 74 I C 2.938 179.031 176.117 -0.040 0.000 1.091 74 I CA 1.989 63.278 61.300 -0.018 0.000 1.368 74 I CB -0.458 37.567 38.000 0.042 0.000 1.058 74 I HN 0.515 nan 8.210 nan 0.000 0.410 75 S N 0.670 116.340 115.700 -0.050 0.000 2.402 75 S HA -0.072 4.398 4.470 0.000 0.000 0.229 75 S C 2.163 176.683 174.600 -0.133 0.000 1.021 75 S CA 0.902 59.092 58.200 -0.017 0.000 0.974 75 S CB -1.222 61.979 63.200 0.002 0.000 0.800 75 S HN 0.482 nan 8.310 nan 0.000 0.484 76 G N 1.637 110.222 108.800 -0.358 0.000 2.402 76 G HA2 -0.057 3.903 3.960 0.000 0.000 0.216 76 G HA3 -0.057 3.903 3.960 0.000 0.000 0.216 76 G C 1.371 175.793 174.900 -0.796 0.000 1.162 76 G CA 0.722 45.383 45.100 -0.730 0.000 0.777 76 G HN 0.523 nan 8.290 nan 0.000 0.539 77 I N -1.212 118.979 120.570 -0.632 0.000 2.315 77 I HA -0.071 4.099 4.170 0.000 0.000 0.248 77 I C 2.377 178.508 176.117 0.023 0.000 1.117 77 I CA 0.851 62.036 61.300 -0.192 0.000 1.404 77 I CB -0.031 37.993 38.000 0.040 0.000 1.071 77 I HN 0.229 nan 8.210 nan 0.000 0.419 78 Y N 1.764 121.993 120.300 -0.118 0.000 2.070 78 Y HA -0.331 4.220 4.550 0.000 0.000 0.279 78 Y C 2.214 178.086 175.900 -0.046 0.000 1.134 78 Y CA 2.013 60.077 58.100 -0.060 0.000 1.113 78 Y CB -1.065 37.365 38.460 -0.051 0.000 0.981 78 Y HN 0.354 nan 8.280 nan 0.000 0.487 79 D N -0.943 119.355 120.400 -0.170 0.000 2.191 79 D HA -0.222 4.418 4.640 0.000 0.000 0.195 79 D C 1.882 178.120 176.300 -0.103 0.000 1.003 79 D CA 2.432 56.310 54.000 -0.203 0.000 0.867 79 D CB -0.258 40.466 40.800 -0.127 0.000 0.926 79 D HN 0.440 nan 8.370 nan 0.000 0.450 80 T N -0.175 114.363 114.554 -0.028 0.000 2.708 80 T HA -0.153 4.197 4.350 0.000 0.000 0.266 80 T C 1.751 176.471 174.700 0.033 0.000 1.037 80 T CA 1.354 63.482 62.100 0.046 0.000 1.146 80 T CB -0.212 68.736 68.868 0.134 0.000 0.865 80 T HN 0.230 nan 8.240 nan 0.000 0.435 81 Q N 1.290 121.114 119.800 0.041 0.000 2.170 81 Q HA 0.003 4.343 4.340 0.000 0.000 0.203 81 Q C 2.121 178.121 176.000 -0.001 0.000 0.976 81 Q CA 1.008 56.843 55.803 0.052 0.000 0.858 81 Q CB -0.661 28.152 28.738 0.124 0.000 0.907 81 Q HN 0.448 nan 8.270 nan 0.000 0.433 82 N N 0.927 119.573 118.700 -0.089 0.000 2.142 82 N HA -0.073 4.667 4.740 0.000 0.000 0.186 82 N C 1.725 177.194 175.510 -0.069 0.000 1.023 82 N CA 0.910 53.882 53.050 -0.130 0.000 0.852 82 N CB -0.159 38.159 38.487 -0.282 0.000 0.998 82 N HN 0.238 nan 8.380 nan 0.000 0.424 83 R N 0.802 121.271 120.500 -0.051 0.000 2.092 83 R HA -0.047 4.293 4.340 0.000 0.000 0.231 83 R C 2.101 178.399 176.300 -0.004 0.000 1.119 83 R CA 1.037 57.124 56.100 -0.022 0.000 0.970 83 R CB -0.112 30.185 30.300 -0.006 0.000 0.864 83 R HN 0.271 nan 8.270 nan 0.000 0.440 84 K N 1.381 121.784 120.400 0.006 0.000 2.002 84 K HA -0.185 4.135 4.320 0.000 0.000 0.209 84 K C 1.426 178.032 176.600 0.010 0.000 1.048 84 K CA 1.524 57.820 56.287 0.016 0.000 0.930 84 K CB 0.052 32.569 32.500 0.028 0.000 0.714 84 K HN 0.137 nan 8.250 nan 0.000 0.438 85 Q N 0.446 120.250 119.800 0.007 0.000 2.408 85 Q HA -0.004 4.336 4.340 0.000 0.000 0.214 85 Q C 0.043 176.043 176.000 0.000 0.000 0.957 85 Q CA 0.410 56.217 55.803 0.008 0.000 0.965 85 Q CB 0.385 29.131 28.738 0.013 0.000 0.991 85 Q HN 0.344 nan 8.270 nan 0.000 0.505 86 Q N -2.948 116.850 119.800 -0.003 0.000 2.834 86 Q HA 0.263 4.603 4.340 0.000 0.000 0.381 86 Q C 0.689 176.688 176.000 -0.002 0.000 0.691 86 Q CA -0.274 55.526 55.803 -0.005 0.000 0.899 86 Q CB 0.120 28.849 28.738 -0.014 0.000 1.163 86 Q HN 0.233 nan 8.270 nan 0.000 0.475 87 G N 0.808 109.605 108.800 -0.004 0.000 2.616 87 G HA2 -0.264 3.696 3.960 0.000 0.000 0.215 87 G HA3 -0.264 3.696 3.960 0.000 0.000 0.215 87 G C 0.941 175.841 174.900 0.000 0.000 1.284 87 G CA 1.122 46.221 45.100 -0.001 0.000 0.823 87 G HN 0.583 nan 8.290 nan 0.000 0.569 88 N N -0.307 118.392 118.700 -0.002 0.000 2.271 88 N HA -0.198 4.542 4.740 0.000 0.000 0.192 88 N C 0.329 175.843 175.510 0.007 0.000 0.906 88 N CA 1.381 54.432 53.050 0.001 0.000 0.920 88 N CB -0.284 38.202 38.487 -0.001 0.000 1.064 88 N HN 0.267 nan 8.380 nan 0.000 0.752 89 L N -0.567 120.661 121.223 0.009 0.000 2.436 89 L HA 0.591 4.931 4.340 0.000 0.000 0.268 89 L C -0.749 176.131 176.870 0.016 0.000 0.974 89 L CA -0.525 54.324 54.840 0.015 0.000 0.826 89 L CB 1.621 43.694 42.059 0.024 0.000 1.291 89 L HN 0.122 nan 8.230 nan 0.000 0.406 90 A N 3.129 125.959 122.820 0.016 0.000 2.407 90 A HA 0.376 4.696 4.320 0.000 0.000 0.248 90 A C 1.280 178.877 177.584 0.021 0.000 1.082 90 A CA 0.340 52.386 52.037 0.016 0.000 0.785 90 A CB 0.639 19.647 19.000 0.013 0.000 1.020 90 A HN 1.377 nan 8.150 nan 0.000 0.489 91 V N 0.989 120.915 119.914 0.020 0.000 2.469 91 V HA -0.207 3.913 4.120 0.000 0.000 0.251 91 V C 1.754 177.865 176.094 0.027 0.000 1.064 91 V CA 2.763 65.077 62.300 0.024 0.000 1.066 91 V CB -0.947 30.889 31.823 0.021 0.000 0.667 91 V HN 0.962 nan 8.190 nan 0.000 0.461 92 D N -0.177 120.237 120.400 0.023 0.000 2.097 92 D HA -0.236 4.404 4.640 0.000 0.000 0.195 92 D C 1.760 178.076 176.300 0.027 0.000 0.989 92 D CA 1.920 55.934 54.000 0.024 0.000 0.827 92 D CB -0.912 39.899 40.800 0.018 0.000 0.966 92 D HN 0.482 nan 8.370 nan 0.000 0.456 93 D N 1.001 121.416 120.400 0.024 0.000 2.117 93 D HA -0.074 4.567 4.640 0.000 0.000 0.197 93 D C 2.171 178.496 176.300 0.041 0.000 0.987 93 D CA 1.850 55.865 54.000 0.026 0.000 0.829 93 D CB -0.418 40.394 40.800 0.020 0.000 0.961 93 D HN 0.367 nan 8.370 nan 0.000 0.460 94 A N 1.070 123.918 122.820 0.048 0.000 1.933 94 A HA -0.046 4.274 4.320 0.000 0.000 0.218 94 A C 2.320 179.952 177.584 0.079 0.000 1.175 94 A CA 2.082 54.159 52.037 0.067 0.000 0.628 94 A CB -0.582 18.453 19.000 0.058 0.000 0.814 94 A HN 0.237 nan 8.150 nan 0.000 0.444 95 A N -0.203 122.655 122.820 0.064 0.000 1.933 95 A HA -0.003 4.317 4.320 0.000 0.000 0.218 95 A C 2.137 179.765 177.584 0.074 0.000 1.175 95 A CA 1.479 53.557 52.037 0.069 0.000 0.628 95 A CB -0.543 18.491 19.000 0.056 0.000 0.814 95 A HN 0.485 nan 8.150 nan 0.000 0.444 96 L N -0.962 120.297 121.223 0.060 0.000 2.072 96 L HA -0.076 4.264 4.340 0.000 0.000 0.205 96 L C 2.391 179.303 176.870 0.070 0.000 1.079 96 L CA 1.008 55.880 54.840 0.054 0.000 0.752 96 L CB -0.508 41.567 42.059 0.026 0.000 0.906 96 L HN 0.292 nan 8.230 nan 0.000 0.436 97 I N -0.438 120.176 120.570 0.074 0.000 2.315 97 I HA -0.231 3.939 4.170 0.000 0.000 0.248 97 I C 2.491 178.718 176.117 0.183 0.000 1.117 97 I CA 1.273 62.627 61.300 0.090 0.000 1.404 97 I CB -0.379 37.681 38.000 0.102 0.000 1.071 97 I HN 0.214 nan 8.210 nan 0.000 0.419 98 T N 0.583 115.256 114.554 0.198 0.000 2.746 98 T HA -0.141 4.209 4.350 0.000 0.000 0.267 98 T C 2.058 176.877 174.700 0.198 0.000 1.039 98 T CA 1.424 63.664 62.100 0.233 0.000 1.142 98 T CB -0.263 68.702 68.868 0.161 0.000 0.866 98 T HN 0.467 nan 8.240 nan 0.000 0.444 99 A N 1.021 123.928 122.820 0.143 0.000 1.902 99 A HA -0.177 4.143 4.320 0.000 0.000 0.217 99 A C 2.124 179.777 177.584 0.116 0.000 1.181 99 A CA 1.649 53.757 52.037 0.119 0.000 0.623 99 A CB -0.918 18.139 19.000 0.095 0.000 0.818 99 A HN 0.681 nan 8.150 nan 0.000 0.443 100 H N -2.053 117.021 119.070 0.006 0.000 2.321 100 H HA -0.182 4.374 4.556 0.000 0.000 0.300 100 H C 1.943 177.233 175.328 -0.064 0.000 1.087 100 H CA 2.174 58.178 56.048 -0.074 0.000 1.319 100 H CB -0.171 29.479 29.762 -0.187 0.000 1.379 100 H HN 0.641 nan 8.280 nan 0.000 0.501 101 Y N 0.584 120.840 120.300 -0.075 0.000 2.207 101 Y HA -0.258 4.292 4.550 0.000 0.000 0.287 101 Y C 3.051 178.958 175.900 0.012 0.000 1.156 101 Y CA 1.328 59.363 58.100 -0.109 0.000 1.182 101 Y CB -0.003 38.471 38.460 0.023 0.000 0.979 101 Y HN 0.277 nan 8.280 nan 0.000 0.521 102 Q N 0.223 120.179 119.800 0.261 0.000 2.084 102 Q HA -0.153 4.187 4.340 0.000 0.000 0.202 102 Q C 2.255 178.358 176.000 0.172 0.000 0.978 102 Q CA 2.017 57.977 55.803 0.263 0.000 0.844 102 Q CB -0.456 28.369 28.738 0.145 0.000 0.898 102 Q HN 0.286 nan 8.270 nan 0.000 0.426 103 S N 0.096 115.825 115.700 0.048 0.000 2.370 103 S HA -0.150 4.320 4.470 0.000 0.000 0.226 103 S C 1.790 176.386 174.600 -0.006 0.000 1.033 103 S CA 1.347 59.551 58.200 0.008 0.000 1.011 103 S CB -0.217 62.962 63.200 -0.034 0.000 0.852 103 S HN 0.416 nan 8.310 nan 0.000 0.457 104 R N -0.325 120.100 120.500 -0.125 0.000 2.148 104 R HA 0.009 4.349 4.340 0.000 0.000 0.227 104 R C 1.793 178.106 176.300 0.021 0.000 1.103 104 R CA 0.965 57.001 56.100 -0.107 0.000 0.983 104 R CB -0.389 29.767 30.300 -0.239 0.000 0.874 104 R HN 0.395 nan 8.270 nan 0.000 0.451 105 F N 0.500 120.445 119.950 -0.008 0.000 2.216 105 F HA -0.206 4.321 4.527 0.000 0.000 0.300 105 F C 2.838 178.862 175.800 0.373 0.000 1.085 105 F CA 1.752 59.760 58.000 0.014 0.000 1.326 105 F CB -0.409 38.401 39.000 -0.317 0.000 1.027 105 F HN 0.122 nan 8.300 nan 0.000 0.497 106 T N -3.735 111.036 114.554 0.361 0.000 2.951 106 T HA -0.123 4.227 4.350 0.000 0.000 0.268 106 T C 1.872 176.715 174.700 0.238 0.000 1.073 106 T CA 1.540 63.817 62.100 0.295 0.000 1.134 106 T CB -0.853 68.102 68.868 0.144 0.000 0.884 106 T HN 0.162 nan 8.240 nan 0.000 0.479 107 T N 3.330 117.974 114.554 0.151 0.000 2.607 107 T HA -0.057 4.293 4.350 0.000 0.000 0.267 107 T C -0.288 174.308 174.700 -0.174 0.000 1.049 107 T CA 1.770 63.874 62.100 0.007 0.000 1.162 107 T CB -1.461 67.429 68.868 0.037 0.000 0.863 107 T HN 0.474 nan 8.240 nan 0.000 0.424 108 P HA -0.096 nan 4.420 nan 0.000 0.220 108 P C 0.819 177.958 177.300 -0.268 0.000 1.148 108 P CA 1.267 64.016 63.100 -0.585 0.000 0.803 108 P CB -0.210 30.990 31.700 -0.833 0.000 0.782 109 Y N 0.043 120.326 120.300 -0.028 0.000 2.200 109 Y HA -0.084 4.466 4.550 0.000 0.000 0.290 109 Y C 2.726 178.592 175.900 -0.056 0.000 1.137 109 Y CA 1.052 59.140 58.100 -0.019 0.000 1.163 109 Y CB -1.192 37.278 38.460 0.017 0.000 0.988 109 Y HN -0.199 nan 8.280 nan 0.000 0.518 110 L N -0.766 120.510 121.223 0.089 0.000 2.056 110 L HA -0.222 4.118 4.340 0.000 0.000 0.207 110 L C 2.136 179.031 176.870 0.042 0.000 1.078 110 L CA 1.353 56.219 54.840 0.042 0.000 0.749 110 L CB -0.590 41.487 42.059 0.029 0.000 0.901 110 L HN 0.262 nan 8.230 nan 0.000 0.433 111 I N -0.511 120.061 120.570 0.003 0.000 2.202 111 I HA -0.300 3.870 4.170 0.000 0.000 0.242 111 I C 2.477 178.599 176.117 0.009 0.000 1.091 111 I CA 0.953 62.259 61.300 0.009 0.000 1.368 111 I CB -0.164 37.828 38.000 -0.012 0.000 1.058 111 I HN 0.202 nan 8.210 nan 0.000 0.410 112 L N 0.169 121.359 121.223 -0.055 0.000 2.046 112 L HA -0.263 4.077 4.340 0.000 0.000 0.208 112 L C 2.637 179.453 176.870 -0.091 0.000 1.077 112 L CA 1.977 56.728 54.840 -0.148 0.000 0.747 112 L CB -0.933 40.862 42.059 -0.440 0.000 0.896 112 L HN 0.280 nan 8.230 nan 0.000 0.432 113 H N -0.712 118.272 119.070 -0.143 0.000 2.353 113 H HA -0.156 4.400 4.556 0.000 0.000 0.300 113 H C 1.625 176.896 175.328 -0.095 0.000 1.090 113 H CA 1.878 57.842 56.048 -0.139 0.000 1.327 113 H CB 0.190 29.866 29.762 -0.143 0.000 1.383 113 H HN 0.402 nan 8.280 nan 0.000 0.508 114 D N -0.568 119.860 120.400 0.048 0.000 2.149 114 D HA -0.154 4.486 4.640 0.000 0.000 0.198 114 D C 2.143 178.416 176.300 -0.046 0.000 0.990 114 D CA 1.243 55.247 54.000 0.006 0.000 0.839 114 D CB -0.395 40.432 40.800 0.044 0.000 0.948 114 D HN 0.531 nan 8.370 nan 0.000 0.460 115 H N -0.262 118.738 119.070 -0.117 0.000 2.363 115 H HA -0.050 4.506 4.556 0.000 0.000 0.301 115 H C 1.896 177.093 175.328 -0.219 0.000 1.074 115 H CA 2.461 58.434 56.048 -0.125 0.000 1.354 115 H CB 0.006 29.722 29.762 -0.077 0.000 1.397 115 H HN 0.146 nan 8.280 nan 0.000 0.516 116 T N -2.288 112.056 114.554 -0.350 0.000 3.051 116 T HA -0.094 4.256 4.350 0.000 0.000 0.255 116 T C 2.342 176.432 174.700 -1.017 0.000 1.085 116 T CA 0.483 62.213 62.100 -0.617 0.000 1.109 116 T CB -1.237 67.379 68.868 -0.420 0.000 0.921 116 T HN 0.630 nan 8.240 nan 0.000 0.488 117 C N 2.792 121.678 119.300 -0.690 0.000 2.411 117 C HA -0.066 4.395 4.460 0.000 0.000 0.279 117 C C 2.774 177.507 174.990 -0.428 0.000 1.288 117 C CA 0.993 59.686 59.018 -0.541 0.000 1.764 117 C CB -2.041 25.494 27.740 -0.343 0.000 1.974 117 C HN 0.692 nan 8.230 nan 0.000 0.498 118 T N -1.332 112.986 114.554 -0.393 0.000 3.081 118 T HA 0.254 4.604 4.350 0.000 0.000 0.250 118 T C 1.423 175.953 174.700 -0.284 0.000 1.100 118 T CA 0.472 62.420 62.100 -0.253 0.000 1.038 118 T CB -0.443 68.317 68.868 -0.180 0.000 0.962 118 T HN 0.606 nan 8.240 nan 0.000 0.516 119 L N -0.717 120.215 121.223 -0.486 0.000 2.418 119 L HA 0.296 4.636 4.340 0.000 0.000 0.218 119 L C 1.892 178.619 176.870 -0.240 0.000 1.125 119 L CA 0.611 55.221 54.840 -0.384 0.000 0.835 119 L CB -0.531 41.265 42.059 -0.437 0.000 0.953 119 L HN 0.234 nan 8.230 nan 0.000 0.454 120 F N 0.569 120.490 119.950 -0.047 0.000 2.325 120 F HA 0.146 4.673 4.527 0.000 0.000 0.299 120 F C 1.704 177.501 175.800 -0.004 0.000 1.090 120 F CA 0.371 58.361 58.000 -0.016 0.000 1.392 120 F CB -0.366 38.628 39.000 -0.010 0.000 1.053 120 F HN 0.183 nan 8.300 nan 0.000 0.521 121 G N -0.022 108.861 108.800 0.138 0.000 2.757 121 G HA2 0.131 4.092 3.960 0.000 0.000 0.638 121 G HA3 0.131 4.092 3.960 0.000 0.000 0.638 121 G C -0.045 174.916 174.900 0.101 0.000 1.344 121 G CA -0.868 44.288 45.100 0.092 0.000 0.855 121 G HN 0.582 nan 8.290 nan 0.000 0.537 122 G N -1.756 107.086 108.800 0.070 0.000 2.890 122 G HA2 0.620 4.580 3.960 0.000 0.000 0.189 122 G HA3 0.620 4.580 3.960 0.000 0.000 0.189 122 G C 0.525 175.459 174.900 0.057 0.000 1.342 122 G CA 0.565 45.703 45.100 0.062 0.000 1.026 122 G HN 1.803 nan 8.290 nan 0.000 0.579 123 N N -0.681 118.046 118.700 0.046 0.000 2.758 123 N HA -0.178 4.562 4.740 0.000 0.000 0.248 123 N C 0.295 175.832 175.510 0.045 0.000 1.076 123 N CA 0.990 54.065 53.050 0.042 0.000 0.696 123 N CB -1.258 37.252 38.487 0.040 0.000 0.979 123 N HN 0.560 nan 8.380 nan 0.000 0.550 124 S N 0.059 115.788 115.700 0.048 0.000 2.525 124 S HA 0.398 4.868 4.470 0.000 0.000 0.285 124 S C -0.066 174.562 174.600 0.046 0.000 1.283 124 S CA 0.007 58.237 58.200 0.049 0.000 1.072 124 S CB 0.367 63.598 63.200 0.052 0.000 0.867 124 S HN 0.315 nan 8.310 nan 0.000 0.492 125 L N 3.890 125.142 121.223 0.048 0.000 2.556 125 L HA 0.370 4.710 4.340 0.000 0.000 0.257 125 L C -0.861 176.041 176.870 0.053 0.000 0.955 125 L CA -0.159 54.709 54.840 0.047 0.000 0.850 125 L CB 2.334 44.417 42.059 0.040 0.000 1.398 125 L HN 0.682 nan 8.230 nan 0.000 0.412 126 Q N 3.183 123.018 119.800 0.058 0.000 2.423 126 Q HA 0.303 4.643 4.340 0.000 0.000 0.235 126 Q C 0.413 176.443 176.000 0.050 0.000 1.100 126 Q CA -0.047 55.795 55.803 0.065 0.000 0.908 126 Q CB 0.716 29.504 28.738 0.082 0.000 1.312 126 Q HN 0.404 nan 8.270 nan 0.000 0.497 127 R N 1.100 121.626 120.500 0.043 0.000 2.280 127 R HA 0.062 4.402 4.340 0.000 0.000 0.195 127 R C 1.113 177.431 176.300 0.030 0.000 0.935 127 R CA 0.525 56.645 56.100 0.034 0.000 1.033 127 R CB 0.379 30.698 30.300 0.031 0.000 0.964 127 R HN 0.926 nan 8.270 nan 0.000 0.489 128 G N 1.668 110.487 108.800 0.032 0.000 2.166 128 G HA2 -0.323 3.637 3.960 0.000 0.000 0.260 128 G HA3 -0.323 3.637 3.960 0.000 0.000 0.260 128 G C 0.283 175.193 174.900 0.017 0.000 0.986 128 G CA 0.930 46.046 45.100 0.026 0.000 0.683 128 G HN 0.461 nan 8.290 nan 0.000 0.527 129 T N -3.017 111.546 114.554 0.016 0.000 2.949 129 T HA 0.676 5.026 4.350 0.000 0.000 0.287 129 T C -0.082 174.623 174.700 0.008 0.000 1.034 129 T CA -0.543 61.565 62.100 0.013 0.000 1.018 129 T CB 2.045 70.924 68.868 0.017 0.000 1.135 129 T HN 0.223 nan 8.240 nan 0.000 0.532 130 Q N 2.417 122.222 119.800 0.007 0.000 2.297 130 Q HA 0.340 4.680 4.340 0.000 0.000 0.267 130 Q C -2.177 173.829 176.000 0.010 0.000 1.006 130 Q CA -1.455 54.351 55.803 0.005 0.000 0.896 130 Q CB 0.334 29.075 28.738 0.005 0.000 1.186 130 Q HN 0.463 nan 8.270 nan 0.000 0.392 131 P HA 0.093 nan 4.420 nan 0.000 0.274 131 P C -0.507 176.805 177.300 0.020 0.000 1.237 131 P CA -0.278 62.832 63.100 0.017 0.000 0.793 131 P CB 0.888 32.596 31.700 0.013 0.000 0.977 132 D N -0.154 120.263 120.400 0.029 0.000 2.178 132 D HA -0.032 4.608 4.640 0.000 0.000 0.202 132 D C 0.507 176.823 176.300 0.028 0.000 0.974 132 D CA 1.487 55.507 54.000 0.034 0.000 0.841 132 D CB -0.003 40.826 40.800 0.048 0.000 0.953 132 D HN 0.147 nan 8.370 nan 0.000 0.478 133 L N -0.051 121.188 121.223 0.026 0.000 2.470 133 L HA 0.325 4.665 4.340 0.000 0.000 0.268 133 L C -1.202 175.680 176.870 0.021 0.000 0.964 133 L CA -0.267 54.586 54.840 0.022 0.000 0.839 133 L CB 2.421 44.496 42.059 0.027 0.000 1.276 133 L HN -0.346 nan 8.230 nan 0.000 0.403 134 T N 5.975 120.536 114.554 0.010 0.000 2.794 134 T HA 0.653 5.003 4.350 0.000 0.000 0.280 134 T C -0.441 174.261 174.700 0.002 0.000 0.987 134 T CA -0.287 61.815 62.100 0.002 0.000 0.993 134 T CB 0.831 69.695 68.868 -0.006 0.000 0.939 134 T HN 0.453 nan 8.240 nan 0.000 0.449 135 L N 3.220 124.439 121.223 -0.007 0.000 2.322 135 L HA 0.684 5.024 4.340 0.000 0.000 0.281 135 L C -0.630 176.185 176.870 -0.091 0.000 1.014 135 L CA -1.171 53.641 54.840 -0.047 0.000 0.815 135 L CB 1.676 43.726 42.059 -0.015 0.000 1.247 135 L HN 0.315 nan 8.230 nan 0.000 0.421 136 V N 3.253 123.115 119.914 -0.085 0.000 2.350 136 V HA 0.394 4.514 4.120 0.000 0.000 0.285 136 V C -0.491 175.575 176.094 -0.047 0.000 1.014 136 V CA -0.364 61.948 62.300 0.021 0.000 0.831 136 V CB 1.218 33.150 31.823 0.181 0.000 1.000 136 V HN 0.395 nan 8.190 nan 0.000 0.433 137 F N 2.361 122.333 119.950 0.037 0.000 2.415 137 F HA 0.375 4.903 4.527 0.000 0.000 0.348 137 F C 0.714 176.638 175.800 0.207 0.000 1.119 137 F CA -0.441 57.593 58.000 0.055 0.000 1.069 137 F CB 1.252 40.194 39.000 -0.097 0.000 1.124 137 F HN 0.418 nan 8.300 nan 0.000 0.472 138 D N 5.700 126.310 120.400 0.350 0.000 2.374 138 D HA 0.228 4.868 4.640 0.000 0.000 0.240 138 D C -0.067 176.538 176.300 0.509 0.000 1.229 138 D CA 0.258 54.499 54.000 0.402 0.000 0.895 138 D CB 0.092 41.088 40.800 0.326 0.000 1.046 138 D HN 0.608 nan 8.370 nan 0.000 0.498 139 R N 1.520 122.290 120.500 0.449 0.000 0.970 139 R HA -0.183 4.157 4.340 0.000 0.000 0.431 139 R C -0.209 176.307 176.300 0.361 0.000 1.364 139 R CA 0.043 56.349 56.100 0.344 0.000 1.167 139 R CB -0.610 29.799 30.300 0.181 0.000 3.395 139 R HN 0.645 nan 8.270 nan 0.000 0.514 140 H N 4.065 123.176 119.070 0.069 0.000 2.488 140 H HA 0.205 4.761 4.556 0.000 0.000 0.347 140 H C -1.708 173.428 175.328 -0.320 0.000 1.174 140 H CA -2.021 53.892 56.048 -0.223 0.000 1.307 140 H CB 1.664 31.152 29.762 -0.455 0.000 1.517 140 H HN 0.236 nan 8.280 nan 0.000 0.554 141 P HA -0.194 nan 4.420 nan 0.000 0.218 141 P C 1.619 178.788 177.300 -0.218 0.000 1.146 141 P CA 0.811 63.616 63.100 -0.492 0.000 0.820 141 P CB 0.165 31.495 31.700 -0.617 0.000 0.778 142 V N -0.395 119.563 119.914 0.073 0.000 2.568 142 V HA -0.302 3.818 4.120 0.000 0.000 0.253 142 V C 2.070 178.150 176.094 -0.022 0.000 1.072 142 V CA 2.251 64.578 62.300 0.044 0.000 1.084 142 V CB -1.238 30.602 31.823 0.028 0.000 0.676 142 V HN 0.097 nan 8.190 nan 0.000 0.469 143 A N 0.222 123.047 122.820 0.008 0.000 1.845 143 A HA -0.197 4.123 4.320 0.000 0.000 0.215 143 A C 2.556 180.217 177.584 0.128 0.000 1.195 143 A CA 2.588 54.711 52.037 0.143 0.000 0.616 143 A CB -0.975 18.139 19.000 0.189 0.000 0.832 143 A HN 0.822 nan 8.150 nan 0.000 0.443 144 S N -0.820 114.849 115.700 -0.052 0.000 2.446 144 S HA -0.097 4.373 4.470 0.000 0.000 0.225 144 S C 1.787 176.395 174.600 0.013 0.000 1.016 144 S CA 1.614 59.789 58.200 -0.041 0.000 0.943 144 S CB -0.948 62.263 63.200 0.018 0.000 0.786 144 S HN 0.763 nan 8.310 nan 0.000 0.508 145 T N -1.459 113.089 114.554 -0.011 0.000 3.054 145 T HA 0.289 4.639 4.350 0.000 0.000 0.259 145 T C 1.403 176.099 174.700 -0.008 0.000 1.092 145 T CA 0.625 62.721 62.100 -0.006 0.000 1.121 145 T CB 0.066 68.915 68.868 -0.031 0.000 0.912 145 T HN 0.273 nan 8.240 nan 0.000 0.489 146 V N -0.483 119.417 119.914 -0.024 0.000 3.161 146 V HA 0.127 4.247 4.120 0.000 0.000 0.221 146 V C 2.719 178.760 176.094 -0.087 0.000 1.296 146 V CA 0.152 62.423 62.300 -0.049 0.000 1.306 146 V CB -0.368 31.403 31.823 -0.086 0.000 1.171 146 V HN 0.461 nan 8.190 nan 0.000 0.513 147 C N 0.511 119.724 119.300 -0.145 0.000 2.473 147 C HA -0.089 4.371 4.460 0.000 0.000 0.279 147 C C 2.571 177.441 174.990 -0.201 0.000 1.250 147 C CA 1.202 60.035 59.018 -0.309 0.000 1.713 147 C CB -1.041 26.307 27.740 -0.653 0.000 2.066 147 C HN 0.547 nan 8.230 nan 0.000 0.474 148 F N 1.260 121.121 119.950 -0.149 0.000 2.102 148 F HA -0.024 4.503 4.527 0.000 0.000 0.298 148 F C -0.097 175.644 175.800 -0.097 0.000 1.105 148 F CA 1.690 59.617 58.000 -0.122 0.000 1.239 148 F CB -2.196 36.686 39.000 -0.197 0.000 0.991 148 F HN 0.167 nan 8.300 nan 0.000 0.474 149 P HA -0.237 nan 4.420 nan 0.000 0.215 149 P C 1.548 178.872 177.300 0.040 0.000 1.157 149 P CA 2.440 65.576 63.100 0.060 0.000 0.874 149 P CB -0.252 31.474 31.700 0.043 0.000 0.790 150 A N -0.193 122.619 122.820 -0.014 0.000 1.908 150 A HA -0.164 4.156 4.320 0.000 0.000 0.218 150 A C 2.337 179.915 177.584 -0.011 0.000 1.181 150 A CA 2.308 54.331 52.037 -0.024 0.000 0.627 150 A CB -1.638 17.291 19.000 -0.118 0.000 0.818 150 A HN 0.204 nan 8.150 nan 0.000 0.445 151 A N -0.381 122.388 122.820 -0.084 0.000 1.883 151 A HA -0.182 4.138 4.320 0.000 0.000 0.217 151 A C 2.220 179.779 177.584 -0.042 0.000 1.186 151 A CA 1.576 53.551 52.037 -0.102 0.000 0.624 151 A CB -0.485 18.408 19.000 -0.178 0.000 0.822 151 A HN 0.409 nan 8.150 nan 0.000 0.444 152 R N -1.596 118.909 120.500 0.008 0.000 2.105 152 R HA -0.165 4.175 4.340 0.000 0.000 0.239 152 R C 2.055 178.385 176.300 0.050 0.000 1.135 152 R CA 1.772 57.895 56.100 0.039 0.000 0.967 152 R CB -1.136 29.207 30.300 0.071 0.000 0.861 152 R HN 0.778 nan 8.270 nan 0.000 0.442 153 Y N 1.534 121.807 120.300 -0.046 0.000 2.133 153 Y HA -0.130 4.420 4.550 0.000 0.000 0.287 153 Y C 2.162 178.022 175.900 -0.066 0.000 1.134 153 Y CA 1.351 59.417 58.100 -0.058 0.000 1.133 153 Y CB -0.589 37.818 38.460 -0.088 0.000 0.987 153 Y HN -0.097 nan 8.280 nan 0.000 0.502 154 L N -0.133 120.910 121.223 -0.299 0.000 2.079 154 L HA -0.234 4.106 4.340 0.000 0.000 0.210 154 L C 2.265 178.969 176.870 -0.277 0.000 1.081 154 L CA 1.232 55.848 54.840 -0.374 0.000 0.752 154 L CB -0.563 41.392 42.059 -0.173 0.000 0.896 154 L HN 0.284 nan 8.230 nan 0.000 0.433 155 L N -0.317 120.806 121.223 -0.167 0.000 2.610 155 L HA 0.049 4.389 4.340 0.000 0.000 0.232 155 L C 1.475 178.285 176.870 -0.100 0.000 1.149 155 L CA 0.562 55.340 54.840 -0.103 0.000 0.872 155 L CB -0.522 41.508 42.059 -0.049 0.000 0.992 155 L HN 0.491 nan 8.230 nan 0.000 0.447 156 G N -0.192 108.516 108.800 -0.153 0.000 2.153 156 G HA2 -0.281 3.679 3.960 0.000 0.000 0.252 156 G HA3 -0.281 3.679 3.960 0.000 0.000 0.252 156 G C 0.404 175.287 174.900 -0.028 0.000 0.994 156 G CA 0.497 45.533 45.100 -0.106 0.000 0.698 156 G HN 0.369 nan 8.290 nan 0.000 0.521 157 D N -0.571 119.828 120.400 -0.002 0.000 2.349 157 D HA 0.277 4.917 4.640 0.000 0.000 0.215 157 D C 1.269 177.607 176.300 0.064 0.000 1.016 157 D CA 0.767 54.790 54.000 0.038 0.000 0.870 157 D CB 0.261 41.092 40.800 0.051 0.000 0.917 157 D HN 0.541 nan 8.370 nan 0.000 0.524 158 M N -0.329 119.318 119.600 0.079 0.000 2.520 158 M HA 0.170 4.650 4.480 0.000 0.000 0.280 158 M C -0.775 175.628 176.300 0.171 0.000 1.232 158 M CA -0.580 54.788 55.300 0.114 0.000 0.892 158 M CB 2.580 35.256 32.600 0.127 0.000 1.728 158 M HN -0.200 nan 8.290 nan 0.000 0.475 159 S N 1.054 116.839 115.700 0.142 0.000 2.669 159 S HA 0.320 4.790 4.470 0.000 0.000 0.270 159 S C 0.631 175.294 174.600 0.105 0.000 1.225 159 S CA -0.676 57.624 58.200 0.165 0.000 0.991 159 S CB 1.116 64.367 63.200 0.084 0.000 0.987 159 S HN 0.859 nan 8.310 nan 0.000 0.552 160 M N 1.139 120.739 119.600 -0.000 0.000 2.149 160 M HA -0.056 4.424 4.480 0.000 0.000 0.261 160 M C 2.048 178.256 176.300 -0.154 0.000 1.064 160 M CA 1.388 56.494 55.300 -0.323 0.000 1.102 160 M CB -1.408 31.001 32.600 -0.319 0.000 1.369 160 M HN 0.896 nan 8.290 nan 0.000 0.408 161 C N 0.123 119.387 119.300 -0.059 0.000 2.413 161 C HA -0.076 4.385 4.460 0.000 0.000 0.276 161 C C 2.818 177.802 174.990 -0.010 0.000 1.236 161 C CA 1.512 60.515 59.018 -0.025 0.000 1.735 161 C CB -1.644 26.098 27.740 0.003 0.000 2.031 161 C HN 0.693 nan 8.230 nan 0.000 0.474 162 A N -0.171 122.653 122.820 0.006 0.000 1.933 162 A HA -0.093 4.227 4.320 0.000 0.000 0.218 162 A C 2.064 179.656 177.584 0.014 0.000 1.175 162 A CA 1.854 53.906 52.037 0.025 0.000 0.628 162 A CB -0.737 18.294 19.000 0.051 0.000 0.814 162 A HN 0.677 nan 8.150 nan 0.000 0.444 163 L N -1.083 120.125 121.223 -0.024 0.000 2.027 163 L HA -0.098 4.242 4.340 0.000 0.000 0.206 163 L C 2.309 179.180 176.870 0.002 0.000 1.074 163 L CA 1.907 56.726 54.840 -0.035 0.000 0.745 163 L CB -0.492 41.463 42.059 -0.174 0.000 0.898 163 L HN 0.272 nan 8.230 nan 0.000 0.433 164 M N -0.250 119.345 119.600 -0.008 0.000 2.144 164 M HA -0.203 4.277 4.480 0.000 0.000 0.260 164 M C 2.383 178.682 176.300 -0.002 0.000 1.067 164 M CA 1.866 57.164 55.300 -0.003 0.000 1.095 164 M CB -1.609 30.978 32.600 -0.022 0.000 1.365 164 M HN 0.504 nan 8.290 nan 0.000 0.406 165 A N 0.037 122.862 122.820 0.008 0.000 1.898 165 A HA -0.151 4.169 4.320 0.000 0.000 0.216 165 A C 2.143 179.737 177.584 0.017 0.000 1.181 165 A CA 1.451 53.498 52.037 0.016 0.000 0.620 165 A CB -0.372 18.643 19.000 0.026 0.000 0.819 165 A HN 0.428 nan 8.150 nan 0.000 0.442 166 M N -0.492 119.120 119.600 0.020 0.000 2.156 166 M HA -0.053 4.427 4.480 0.000 0.000 0.264 166 M C 2.185 178.488 176.300 0.006 0.000 1.067 166 M CA 1.178 56.491 55.300 0.021 0.000 1.131 166 M CB -1.459 31.160 32.600 0.031 0.000 1.368 166 M HN 0.200 nan 8.290 nan 0.000 0.416 167 V N 1.125 121.040 119.914 0.002 0.000 2.407 167 V HA -0.204 3.916 4.120 0.000 0.000 0.248 167 V C 2.770 178.842 176.094 -0.038 0.000 1.055 167 V CA 1.794 64.083 62.300 -0.018 0.000 1.049 167 V CB -1.384 30.430 31.823 -0.014 0.000 0.662 167 V HN 0.506 nan 8.190 nan 0.000 0.455 168 A N 0.508 123.310 122.820 -0.031 0.000 2.070 168 A HA -0.186 4.134 4.320 0.000 0.000 0.220 168 A C 2.331 179.904 177.584 -0.017 0.000 1.159 168 A CA 2.052 54.074 52.037 -0.025 0.000 0.656 168 A CB -0.731 18.264 19.000 -0.009 0.000 0.800 168 A HN 0.655 nan 8.150 nan 0.000 0.453 169 T N -2.665 111.881 114.554 -0.014 0.000 3.129 169 T HA 0.253 4.603 4.350 0.000 0.000 0.251 169 T C 0.535 175.212 174.700 -0.038 0.000 1.117 169 T CA -0.074 62.017 62.100 -0.015 0.000 1.034 169 T CB -0.633 68.235 68.868 0.000 0.000 0.968 169 T HN 0.188 nan 8.240 nan 0.000 0.526 170 L N 4.355 125.549 121.223 -0.048 0.000 2.559 170 L HA 0.291 4.631 4.340 0.000 0.000 0.274 170 L C -2.288 174.530 176.870 -0.087 0.000 1.205 170 L CA -1.474 53.320 54.840 -0.078 0.000 0.907 170 L CB 0.143 42.165 42.059 -0.062 0.000 1.153 170 L HN 0.034 nan 8.230 nan 0.000 0.490 171 P HA 0.126 nan 4.420 nan 0.000 0.277 171 P C -1.074 176.182 177.300 -0.074 0.000 1.240 171 P CA -0.626 62.398 63.100 -0.127 0.000 0.798 171 P CB 0.622 32.174 31.700 -0.246 0.000 0.979 172 R N 1.787 122.298 120.500 0.019 0.000 2.449 172 R HA 0.018 4.358 4.340 0.000 0.000 0.296 172 R C 0.142 176.533 176.300 0.152 0.000 1.047 172 R CA -0.074 56.063 56.100 0.061 0.000 1.018 172 R CB 0.052 30.386 30.300 0.057 0.000 0.962 172 R HN 0.407 nan 8.270 nan 0.000 0.428 173 E N 6.789 127.076 120.200 0.144 0.000 2.257 173 E HA 0.151 4.501 4.350 0.000 0.000 0.278 173 E C -2.136 174.558 176.600 0.157 0.000 1.049 173 E CA -1.865 54.666 56.400 0.218 0.000 0.876 173 E CB 0.829 30.623 29.700 0.158 0.000 1.035 173 E HN 0.339 nan 8.360 nan 0.000 0.419 174 P HA 0.015 nan 4.420 nan 0.000 0.274 174 P C -0.853 176.514 177.300 0.111 0.000 1.256 174 P CA -0.420 62.756 63.100 0.127 0.000 0.795 174 P CB 0.315 32.099 31.700 0.140 0.000 1.038 175 Q N -0.440 119.413 119.800 0.088 0.000 2.369 175 Q HA 0.251 4.591 4.340 0.000 0.000 0.295 175 Q C 0.686 176.727 176.000 0.068 0.000 1.075 175 Q CA 0.349 56.195 55.803 0.071 0.000 0.941 175 Q CB -0.699 28.075 28.738 0.061 0.000 1.260 175 Q HN 0.858 nan 8.270 nan 0.000 0.417 176 G N 1.240 110.073 108.800 0.055 0.000 2.176 176 G HA2 -0.202 3.758 3.960 0.000 0.000 0.232 176 G HA3 -0.202 3.758 3.960 0.000 0.000 0.232 176 G C 0.335 175.250 174.900 0.026 0.000 0.986 176 G CA -0.398 44.724 45.100 0.037 0.000 0.643 176 G HN 1.079 nan 8.290 nan 0.000 0.522 177 G N 0.039 108.875 108.800 0.061 0.000 2.442 177 G HA2 0.469 4.429 3.960 0.000 0.000 0.249 177 G HA3 0.469 4.429 3.960 0.000 0.000 0.249 177 G C -0.238 174.759 174.900 0.161 0.000 1.263 177 G CA -0.131 45.047 45.100 0.130 0.000 0.846 177 G HN 0.360 nan 8.290 nan 0.000 0.555 178 N N 0.687 119.523 118.700 0.226 0.000 2.296 178 N HA 0.348 5.088 4.740 0.000 0.000 0.294 178 N C -1.309 174.411 175.510 0.350 0.000 1.033 178 N CA -0.448 52.779 53.050 0.296 0.000 0.839 178 N CB 2.914 41.577 38.487 0.293 0.000 1.395 178 N HN 0.445 nan 8.380 nan 0.000 0.479 179 I N 1.559 122.312 120.570 0.306 0.000 2.433 179 I HA 0.341 4.511 4.170 0.000 0.000 0.292 179 I C -1.074 175.225 176.117 0.303 0.000 1.001 179 I CA -0.784 60.679 61.300 0.272 0.000 1.119 179 I CB 1.349 39.401 38.000 0.086 0.000 1.289 179 I HN 0.122 nan 8.210 nan 0.000 0.438 180 V N 8.145 128.220 119.914 0.268 0.000 2.313 180 V HA 0.283 4.403 4.120 0.000 0.000 0.278 180 V C -0.116 176.072 176.094 0.156 0.000 1.017 180 V CA -0.663 61.776 62.300 0.232 0.000 0.823 180 V CB 1.218 33.142 31.823 0.168 0.000 1.010 180 V HN 0.443 nan 8.190 nan 0.000 0.443 181 V N 5.033 125.024 119.914 0.130 0.000 2.408 181 V HA 0.242 4.362 4.120 0.000 0.000 0.267 181 V C 0.941 177.036 176.094 0.001 0.000 1.047 181 V CA -0.291 62.041 62.300 0.054 0.000 0.937 181 V CB 1.439 33.305 31.823 0.071 0.000 0.999 181 V HN 1.003 nan 8.190 nan 0.000 0.472 182 T N 2.210 116.723 114.554 -0.069 0.000 2.907 182 T HA 0.508 4.858 4.350 0.000 0.000 0.298 182 T C 0.156 174.770 174.700 -0.143 0.000 1.017 182 T CA -0.443 61.607 62.100 -0.082 0.000 1.118 182 T CB 1.048 69.857 68.868 -0.098 0.000 0.948 182 T HN 0.819 nan 8.240 nan 0.000 0.531 183 T N 0.278 114.782 114.554 -0.084 0.000 2.916 183 T HA 0.766 5.116 4.350 0.000 0.000 0.292 183 T C -1.041 173.615 174.700 -0.072 0.000 1.064 183 T CA -1.049 61.005 62.100 -0.078 0.000 1.011 183 T CB 1.753 70.655 68.868 0.055 0.000 1.152 183 T HN 0.775 nan 8.240 nan 0.000 0.510 184 L N 2.015 123.200 121.223 -0.063 0.000 2.643 184 L HA 0.420 4.760 4.340 0.000 0.000 0.257 184 L C -1.046 175.832 176.870 0.013 0.000 0.922 184 L CA -0.525 54.284 54.840 -0.052 0.000 0.909 184 L CB 1.796 43.764 42.059 -0.152 0.000 1.424 184 L HN 1.076 nan 8.230 nan 0.000 0.422 185 N N 3.044 121.768 118.700 0.040 0.000 2.353 185 N HA 0.106 4.847 4.740 0.000 0.000 0.248 185 N C 0.848 176.407 175.510 0.082 0.000 1.240 185 N CA 0.031 53.118 53.050 0.063 0.000 0.862 185 N CB 0.692 39.207 38.487 0.047 0.000 1.086 185 N HN 0.370 nan 8.380 nan 0.000 0.453 186 V N 0.685 120.652 119.914 0.088 0.000 2.380 186 V HA -0.282 3.838 4.120 0.000 0.000 0.251 186 V C 2.392 178.526 176.094 0.067 0.000 1.063 186 V CA 2.265 64.618 62.300 0.089 0.000 1.055 186 V CB -1.061 30.795 31.823 0.054 0.000 0.657 186 V HN 0.919 nan 8.190 nan 0.000 0.455 187 E N 0.188 120.416 120.200 0.047 0.000 2.028 187 E HA -0.291 4.059 4.350 0.000 0.000 0.191 187 E C 2.236 178.860 176.600 0.040 0.000 0.988 187 E CA 1.621 58.040 56.400 0.031 0.000 0.799 187 E CB -0.053 29.660 29.700 0.023 0.000 0.755 187 E HN 0.606 nan 8.360 nan 0.000 0.447 188 E N 0.194 120.424 120.200 0.049 0.000 2.110 188 E HA -0.216 4.134 4.350 0.000 0.000 0.193 188 E C 1.867 178.520 176.600 0.088 0.000 0.988 188 E CA 1.668 58.097 56.400 0.049 0.000 0.804 188 E CB -0.436 29.283 29.700 0.031 0.000 0.745 188 E HN 0.493 nan 8.360 nan 0.000 0.458 189 H N -0.555 118.498 119.070 -0.028 0.000 2.319 189 H HA -0.084 4.472 4.556 0.000 0.000 0.299 189 H C 2.084 177.379 175.328 -0.055 0.000 1.092 189 H CA 1.591 57.607 56.048 -0.053 0.000 1.302 189 H CB -0.000 29.718 29.762 -0.073 0.000 1.373 189 H HN 0.206 nan 8.280 nan 0.000 0.497 190 I N 0.217 120.796 120.570 0.016 0.000 2.226 190 I HA -0.259 3.911 4.170 0.000 0.000 0.245 190 I C 2.821 178.931 176.117 -0.012 0.000 1.100 190 I CA 0.988 62.249 61.300 -0.064 0.000 1.374 190 I CB -0.309 37.656 38.000 -0.058 0.000 1.057 190 I HN 0.267 nan 8.210 nan 0.000 0.413 191 R N 0.753 121.264 120.500 0.018 0.000 2.083 191 R HA -0.182 4.158 4.340 0.000 0.000 0.237 191 R C 2.494 178.814 176.300 0.033 0.000 1.137 191 R CA 1.705 57.819 56.100 0.023 0.000 0.951 191 R CB -0.117 30.198 30.300 0.025 0.000 0.851 191 R HN 0.241 nan 8.270 nan 0.000 0.434 192 R N -0.071 120.462 120.500 0.054 0.000 2.092 192 R HA -0.065 4.275 4.340 0.000 0.000 0.231 192 R C 2.322 178.664 176.300 0.069 0.000 1.119 192 R CA 1.122 57.260 56.100 0.064 0.000 0.970 192 R CB -0.246 30.099 30.300 0.075 0.000 0.864 192 R HN 0.205 nan 8.270 nan 0.000 0.440 193 L N 0.342 121.602 121.223 0.062 0.000 2.079 193 L HA -0.215 4.125 4.340 0.000 0.000 0.210 193 L C 2.354 179.248 176.870 0.039 0.000 1.081 193 L CA 1.484 56.345 54.840 0.036 0.000 0.752 193 L CB -0.289 41.731 42.059 -0.065 0.000 0.896 193 L HN 0.140 nan 8.230 nan 0.000 0.433 194 R N -0.664 119.850 120.500 0.024 0.000 2.193 194 R HA -0.125 4.215 4.340 0.000 0.000 0.229 194 R C 2.191 178.512 176.300 0.035 0.000 1.110 194 R CA 1.687 57.802 56.100 0.025 0.000 0.988 194 R CB -0.582 29.727 30.300 0.016 0.000 0.871 194 R HN 0.541 nan 8.270 nan 0.000 0.458 195 T N -2.016 112.563 114.554 0.042 0.000 3.067 195 T HA 0.048 4.398 4.350 0.000 0.000 0.261 195 T C 0.963 175.695 174.700 0.053 0.000 1.110 195 T CA -0.070 62.056 62.100 0.043 0.000 1.113 195 T CB 0.080 68.972 68.868 0.040 0.000 0.917 195 T HN 0.030 nan 8.240 nan 0.000 0.499 196 R N 1.655 122.195 120.500 0.068 0.000 2.570 196 R HA 0.514 4.854 4.340 0.000 0.000 0.277 196 R C 0.553 176.895 176.300 0.071 0.000 1.039 196 R CA -0.071 56.079 56.100 0.083 0.000 1.065 196 R CB 0.250 30.620 30.300 0.117 0.000 0.964 196 R HN 0.456 nan 8.270 nan 0.000 0.428 197 A N 2.362 125.224 122.820 0.071 0.000 2.531 197 A HA 0.251 4.571 4.320 0.000 0.000 0.236 197 A C 0.574 178.196 177.584 0.063 0.000 1.062 197 A CA 0.104 52.178 52.037 0.061 0.000 0.760 197 A CB 0.092 19.128 19.000 0.061 0.000 0.995 197 A HN 0.853 nan 8.150 nan 0.000 0.501 198 R N 0.734 121.267 120.500 0.055 0.000 2.288 198 R HA 0.501 4.841 4.340 0.000 0.000 0.330 198 R C 0.270 176.605 176.300 0.058 0.000 1.069 198 R CA 0.537 56.671 56.100 0.056 0.000 0.941 198 R CB -0.804 29.527 30.300 0.052 0.000 0.998 198 R HN 2.121 nan 8.270 nan 0.000 0.452 199 I N 0.357 120.965 120.570 0.063 0.000 4.160 199 I HA 0.592 4.762 4.170 0.000 0.000 0.325 199 I C 1.468 177.626 176.117 0.069 0.000 1.455 199 I CA 0.492 61.831 61.300 0.065 0.000 1.142 199 I CB -0.263 37.780 38.000 0.073 0.000 1.262 199 I HN 1.614 nan 8.210 nan 0.000 0.483 200 G N 1.427 110.278 108.800 0.086 0.000 2.147 200 G HA2 -0.184 3.776 3.960 0.000 0.000 0.244 200 G HA3 -0.184 3.776 3.960 0.000 0.000 0.244 200 G C 0.034 175.032 174.900 0.164 0.000 1.005 200 G CA 0.358 45.544 45.100 0.145 0.000 0.713 200 G HN 1.580 nan 8.290 nan 0.000 0.515 201 E N -0.119 120.093 120.200 0.020 0.000 2.313 201 E HA 0.498 4.849 4.350 0.000 0.000 0.272 201 E C 0.335 176.651 176.600 -0.474 0.000 1.038 201 E CA -0.746 55.574 56.400 -0.134 0.000 0.863 201 E CB 0.891 30.506 29.700 -0.142 0.000 1.060 201 E HN 0.381 nan 8.360 nan 0.000 0.402 202 Q N 2.580 121.960 119.800 -0.699 0.000 2.330 202 Q HA 0.116 4.456 4.340 0.000 0.000 0.279 202 Q C -0.322 175.460 176.000 -0.363 0.000 1.024 202 Q CA 0.294 55.516 55.803 -0.968 0.000 0.900 202 Q CB 0.538 28.974 28.738 -0.504 0.000 1.221 202 Q HN 0.807 nan 8.270 nan 0.000 0.396 203 I N 3.318 123.730 120.570 -0.263 0.000 3.820 203 I HA 0.081 4.251 4.170 0.000 0.000 0.323 203 I C -0.674 175.428 176.117 -0.026 0.000 1.482 203 I CA -0.168 61.124 61.300 -0.012 0.000 1.048 203 I CB 0.405 38.399 38.000 -0.009 0.000 1.436 203 I HN 0.742 nan 8.210 nan 0.000 0.575 204 D N 0.951 121.328 120.400 -0.039 0.000 2.344 204 D HA 0.043 4.683 4.640 0.000 0.000 0.244 204 D C 1.183 177.456 176.300 -0.045 0.000 1.134 204 D CA -0.369 53.614 54.000 -0.029 0.000 0.930 204 D CB 1.690 42.488 40.800 -0.004 0.000 1.175 204 D HN 0.046 nan 8.370 nan 0.000 0.437 205 I N 1.051 121.588 120.570 -0.055 0.000 2.617 205 I HA -0.190 3.980 4.170 0.000 0.000 0.256 205 I C 2.629 178.710 176.117 -0.060 0.000 1.167 205 I CA 0.977 62.228 61.300 -0.081 0.000 1.469 205 I CB -1.262 36.696 38.000 -0.070 0.000 1.098 205 I HN 0.640 nan 8.210 nan 0.000 0.436 206 T N 0.499 115.033 114.554 -0.034 0.000 2.821 206 T HA -0.160 4.190 4.350 0.000 0.000 0.267 206 T C 1.976 176.659 174.700 -0.029 0.000 1.046 206 T CA 0.959 63.045 62.100 -0.023 0.000 1.139 206 T CB -0.391 68.472 68.868 -0.009 0.000 0.871 206 T HN 0.193 nan 8.240 nan 0.000 0.454 207 L N 1.028 122.237 121.223 -0.023 0.000 2.017 207 L HA 0.079 4.419 4.340 0.000 0.000 0.208 207 L C 2.377 179.217 176.870 -0.050 0.000 1.073 207 L CA 1.581 56.411 54.840 -0.017 0.000 0.745 207 L CB -0.892 41.187 42.059 0.034 0.000 0.894 207 L HN 0.237 nan 8.230 nan 0.000 0.432 208 I N 0.345 120.861 120.570 -0.089 0.000 2.151 208 I HA -0.312 3.858 4.170 0.000 0.000 0.243 208 I C 2.705 178.761 176.117 -0.101 0.000 1.080 208 I CA 1.627 62.825 61.300 -0.170 0.000 1.339 208 I CB -1.872 35.940 38.000 -0.313 0.000 1.039 208 I HN 0.408 nan 8.210 nan 0.000 0.409 209 A N 0.274 123.054 122.820 -0.067 0.000 1.908 209 A HA -0.204 4.116 4.320 0.000 0.000 0.218 209 A C 2.436 180.015 177.584 -0.009 0.000 1.181 209 A CA 2.491 54.517 52.037 -0.017 0.000 0.627 209 A CB -1.063 17.933 19.000 -0.007 0.000 0.818 209 A HN 0.434 nan 8.150 nan 0.000 0.445 210 T N 0.298 114.828 114.554 -0.041 0.000 2.737 210 T HA -0.047 4.303 4.350 0.000 0.000 0.265 210 T C 1.824 176.463 174.700 -0.102 0.000 1.038 210 T CA 1.388 63.449 62.100 -0.066 0.000 1.144 210 T CB -0.357 68.464 68.868 -0.078 0.000 0.866 210 T HN 0.349 nan 8.240 nan 0.000 0.434 211 L N 0.411 121.562 121.223 -0.120 0.000 2.083 211 L HA -0.091 4.249 4.340 0.000 0.000 0.209 211 L C 2.872 179.718 176.870 -0.040 0.000 1.083 211 L CA 1.371 56.122 54.840 -0.149 0.000 0.752 211 L CB -0.413 41.518 42.059 -0.214 0.000 0.899 211 L HN 0.170 nan 8.230 nan 0.000 0.433 212 R N -0.411 120.062 120.500 -0.046 0.000 2.096 212 R HA -0.130 4.210 4.340 0.000 0.000 0.235 212 R C 2.087 178.374 176.300 -0.022 0.000 1.127 212 R CA 1.324 57.379 56.100 -0.076 0.000 0.968 212 R CB -0.378 29.930 30.300 0.013 0.000 0.861 212 R HN 0.393 nan 8.270 nan 0.000 0.440 213 N N 0.240 118.981 118.700 0.068 0.000 2.142 213 N HA -0.108 4.632 4.740 0.000 0.000 0.186 213 N C 1.847 177.284 175.510 -0.122 0.000 1.023 213 N CA 1.035 54.150 53.050 0.108 0.000 0.852 213 N CB -0.270 38.239 38.487 0.036 0.000 0.998 213 N HN -0.005 nan 8.380 nan 0.000 0.424 214 V N 0.398 120.189 119.914 -0.205 0.000 2.407 214 V HA -0.208 3.912 4.120 0.000 0.000 0.248 214 V C 1.702 177.603 176.094 -0.320 0.000 1.055 214 V CA 1.302 63.415 62.300 -0.311 0.000 1.049 214 V CB -0.667 30.953 31.823 -0.339 0.000 0.662 214 V HN 0.251 nan 8.190 nan 0.000 0.455 215 Y N -1.038 119.117 120.300 -0.241 0.000 2.293 215 Y HA -0.107 4.443 4.550 0.000 0.000 0.291 215 Y C 2.152 177.929 175.900 -0.204 0.000 1.137 215 Y CA 1.519 59.471 58.100 -0.247 0.000 1.202 215 Y CB -0.467 37.807 38.460 -0.311 0.000 0.990 215 Y HN 0.192 nan 8.280 nan 0.000 0.537 216 F N -1.224 118.762 119.950 0.061 0.000 2.146 216 F HA -0.274 4.253 4.527 0.000 0.000 0.298 216 F C 2.374 178.173 175.800 -0.003 0.000 1.096 216 F CA 0.908 58.945 58.000 0.061 0.000 1.275 216 F CB -0.422 38.652 39.000 0.123 0.000 1.008 216 F HN -0.007 nan 8.300 nan 0.000 0.480 217 M N -0.425 119.196 119.600 0.035 0.000 2.108 217 M HA -0.242 4.239 4.480 0.000 0.000 0.261 217 M C 2.223 178.466 176.300 -0.095 0.000 1.066 217 M CA 1.477 56.724 55.300 -0.089 0.000 1.107 217 M CB -0.485 31.947 32.600 -0.280 0.000 1.356 217 M HN 0.250 nan 8.290 nan 0.000 0.406 218 L N 0.065 121.202 121.223 -0.143 0.000 1.994 218 L HA -0.126 4.214 4.340 0.000 0.000 0.208 218 L C 2.215 179.020 176.870 -0.109 0.000 1.071 218 L CA 1.649 56.386 54.840 -0.172 0.000 0.745 218 L CB -0.708 41.209 42.059 -0.236 0.000 0.892 218 L HN 0.026 nan 8.230 nan 0.000 0.431 219 V N 0.783 120.670 119.914 -0.044 0.000 2.252 219 V HA -0.364 3.756 4.120 0.000 0.000 0.249 219 V C 2.447 178.446 176.094 -0.158 0.000 1.056 219 V CA 2.185 64.422 62.300 -0.104 0.000 1.022 219 V CB -1.098 30.754 31.823 0.049 0.000 0.641 219 V HN 0.555 nan 8.190 nan 0.000 0.445 220 N N -0.097 118.640 118.700 0.063 0.000 2.223 220 N HA -0.135 4.605 4.740 0.000 0.000 0.185 220 N C 1.879 177.485 175.510 0.160 0.000 1.016 220 N CA 1.868 55.027 53.050 0.181 0.000 0.863 220 N CB -0.639 37.980 38.487 0.219 0.000 0.983 220 N HN 0.513 nan 8.380 nan 0.000 0.429 221 T N 0.510 115.080 114.554 0.027 0.000 2.708 221 T HA -0.089 4.261 4.350 0.000 0.000 0.266 221 T C 2.218 176.995 174.700 0.129 0.000 1.037 221 T CA 0.977 63.083 62.100 0.011 0.000 1.146 221 T CB -0.476 68.248 68.868 -0.241 0.000 0.865 221 T HN 0.325 nan 8.240 nan 0.000 0.435 222 C N 1.038 120.332 119.300 -0.011 0.000 2.413 222 C HA -0.085 4.375 4.460 0.000 0.000 0.276 222 C C 2.682 177.701 174.990 0.048 0.000 1.248 222 C CA 0.307 59.306 59.018 -0.031 0.000 1.742 222 C CB -1.295 26.345 27.740 -0.167 0.000 2.017 222 C HN 0.587 nan 8.230 nan 0.000 0.481 223 H N -0.680 118.456 119.070 0.110 0.000 2.353 223 H HA -0.112 4.444 4.556 0.000 0.000 0.300 223 H C 2.073 177.497 175.328 0.160 0.000 1.090 223 H CA 1.723 57.833 56.048 0.103 0.000 1.327 223 H CB -0.915 28.911 29.762 0.107 0.000 1.383 223 H HN 0.591 nan 8.280 nan 0.000 0.508 224 F N 1.288 121.366 119.950 0.213 0.000 2.069 224 F HA -0.192 4.335 4.527 0.000 0.000 0.298 224 F C 2.306 178.208 175.800 0.170 0.000 1.113 224 F CA 1.154 59.272 58.000 0.196 0.000 1.214 224 F CB -0.482 38.666 39.000 0.246 0.000 0.978 224 F HN -0.020 nan 8.300 nan 0.000 0.474 225 L N -0.086 121.373 121.223 0.393 0.000 2.046 225 L HA -0.197 4.143 4.340 0.000 0.000 0.208 225 L C 2.554 179.471 176.870 0.077 0.000 1.077 225 L CA 1.478 56.460 54.840 0.236 0.000 0.747 225 L CB -0.676 41.556 42.059 0.288 0.000 0.896 225 L HN 0.079 nan 8.230 nan 0.000 0.432 226 R N 0.734 121.285 120.500 0.085 0.000 2.189 226 R HA -0.127 4.213 4.340 0.000 0.000 0.223 226 R C 2.349 178.653 176.300 0.008 0.000 1.092 226 R CA 1.461 57.587 56.100 0.044 0.000 0.989 226 R CB -0.604 29.729 30.300 0.056 0.000 0.876 226 R HN 0.434 nan 8.270 nan 0.000 0.457 227 S N -1.280 114.411 115.700 -0.015 0.000 2.547 227 S HA 0.077 4.547 4.470 0.000 0.000 0.235 227 S C 1.374 175.909 174.600 -0.108 0.000 0.980 227 S CA 0.693 58.853 58.200 -0.067 0.000 0.941 227 S CB -0.234 62.913 63.200 -0.088 0.000 0.763 227 S HN 0.598 nan 8.310 nan 0.000 0.532 228 G N 0.605 109.340 108.800 -0.108 0.000 2.157 228 G HA2 -0.235 3.725 3.960 0.000 0.000 0.239 228 G HA3 -0.235 3.725 3.960 0.000 0.000 0.239 228 G C 0.125 174.924 174.900 -0.168 0.000 0.982 228 G CA -0.019 45.018 45.100 -0.105 0.000 0.650 228 G HN 0.610 nan 8.290 nan 0.000 0.527 229 R N -0.363 119.943 120.500 -0.324 0.000 2.528 229 R HA 0.683 5.023 4.340 0.000 0.000 0.271 229 R C 0.535 176.686 176.300 -0.248 0.000 1.056 229 R CA 0.073 55.893 56.100 -0.466 0.000 1.117 229 R CB 1.658 31.319 30.300 -1.065 0.000 1.085 229 R HN 0.627 nan 8.270 nan 0.000 0.530 230 V N -1.091 118.793 119.914 -0.051 0.000 3.074 230 V HA 0.345 4.465 4.120 0.000 0.000 0.314 230 V C 1.150 177.339 176.094 0.159 0.000 1.117 230 V CA -1.033 61.309 62.300 0.069 0.000 1.014 230 V CB 1.530 33.258 31.823 -0.160 0.000 1.057 230 V HN 1.108 nan 8.190 nan 0.000 0.438 231 W N 0.961 122.125 121.300 -0.227 0.000 2.364 231 W HA -0.083 4.577 4.660 0.000 0.000 0.281 231 W C 1.512 177.962 176.519 -0.115 0.000 1.219 231 W CA 1.199 58.250 57.345 -0.489 0.000 1.220 231 W CB -0.650 27.994 29.460 -1.360 0.000 1.127 231 W HN 0.674 nan 8.180 nan 0.000 0.556 232 R N 0.805 120.837 120.500 -0.780 0.000 2.189 232 R HA -0.064 4.277 4.340 0.000 0.000 0.223 232 R C 0.067 176.353 176.300 -0.025 0.000 1.092 232 R CA 0.908 56.681 56.100 -0.544 0.000 0.989 232 R CB -0.491 29.303 30.300 -0.843 0.000 0.876 232 R HN -0.051 nan 8.270 nan 0.000 0.457 233 D N 0.774 121.198 120.400 0.041 0.000 2.359 233 D HA 0.068 4.709 4.640 0.000 0.000 0.273 233 D C 1.024 177.485 176.300 0.269 0.000 1.362 233 D CA 1.018 55.099 54.000 0.135 0.000 1.010 233 D CB 0.664 41.528 40.800 0.106 0.000 1.090 233 D HN 0.452 nan 8.370 nan 0.000 0.521 234 G N 2.569 111.496 108.800 0.211 0.000 2.176 234 G HA2 -0.276 3.684 3.960 0.000 0.000 0.232 234 G HA3 -0.276 3.684 3.960 0.000 0.000 0.232 234 G C 0.950 175.997 174.900 0.245 0.000 0.986 234 G CA 0.110 45.339 45.100 0.214 0.000 0.643 234 G HN 0.555 nan 8.290 nan 0.000 0.522 235 W N 1.264 122.626 121.300 0.103 0.000 2.355 235 W HA -0.049 4.611 4.660 0.000 0.000 0.309 235 W C 2.006 178.585 176.519 0.099 0.000 1.206 235 W CA 2.242 59.667 57.345 0.133 0.000 1.284 235 W CB -0.708 28.856 29.460 0.174 0.000 1.145 235 W HN 0.268 nan 8.180 nan 0.000 0.502 236 G N 0.686 109.620 108.800 0.224 0.000 2.440 236 G HA2 -0.321 3.639 3.960 0.000 0.000 0.218 236 G HA3 -0.321 3.639 3.960 0.000 0.000 0.218 236 G C 1.129 176.034 174.900 0.009 0.000 1.154 236 G CA 1.285 46.450 45.100 0.108 0.000 0.767 236 G HN 0.370 nan 8.290 nan 0.000 0.552 237 E N -0.433 119.782 120.200 0.024 0.000 2.285 237 E HA 0.123 4.473 4.350 0.000 0.000 0.194 237 E C 0.883 177.464 176.600 -0.032 0.000 0.997 237 E CA -0.384 56.019 56.400 0.006 0.000 0.845 237 E CB -0.018 29.702 29.700 0.033 0.000 0.782 237 E HN 0.352 nan 8.360 nan 0.000 0.491 238 L N 3.149 124.326 121.223 -0.077 0.000 2.513 238 L HA 0.100 4.440 4.340 0.000 0.000 0.272 238 L C -2.231 174.542 176.870 -0.162 0.000 1.187 238 L CA -1.725 53.041 54.840 -0.122 0.000 0.895 238 L CB 0.144 42.076 42.059 -0.213 0.000 1.147 238 L HN -0.094 nan 8.230 nan 0.000 0.483 239 P HA 0.009 nan 4.420 nan 0.000 0.266 239 P C -0.709 176.508 177.300 -0.139 0.000 1.195 239 P CA -0.199 62.852 63.100 -0.083 0.000 0.768 239 P CB 0.084 31.771 31.700 -0.021 0.000 0.838 240 T N 2.068 116.547 114.554 -0.125 0.000 2.867 240 T HA 0.064 4.414 4.350 0.000 0.000 0.297 240 T C 0.710 175.339 174.700 -0.118 0.000 0.989 240 T CA 0.444 62.458 62.100 -0.143 0.000 1.159 240 T CB -0.487 68.328 68.868 -0.089 0.000 0.928 240 T HN 0.225 nan 8.240 nan 0.000 0.538 241 S N 3.187 118.763 115.700 -0.208 0.000 3.869 241 S HA 0.200 4.670 4.470 0.000 0.000 0.241 241 S C 0.700 175.222 174.600 -0.130 0.000 1.363 241 S CA -0.822 57.219 58.200 -0.265 0.000 0.894 241 S CB -0.563 62.134 63.200 -0.838 0.000 1.519 241 S HN 0.763 nan 8.310 nan 0.000 0.470 242 C N 0.879 120.169 119.300 -0.015 0.000 2.144 242 C HA 0.480 4.940 4.460 0.000 0.000 0.072 242 C C 2.715 177.705 174.990 0.001 0.000 2.481 242 C CA 0.148 59.160 59.018 -0.008 0.000 1.786 242 C CB -0.892 26.841 27.740 -0.012 0.000 2.654 242 C HN 0.680 nan 8.230 nan 0.000 0.295 243 G N 0.192 108.979 108.800 -0.022 0.000 2.418 243 G HA2 -0.010 3.951 3.960 0.000 0.000 0.217 243 G HA3 -0.010 3.951 3.960 0.000 0.000 0.217 243 G C 1.739 176.593 174.900 -0.076 0.000 1.158 243 G CA 1.311 46.357 45.100 -0.091 0.000 0.771 243 G HN 0.809 nan 8.290 nan 0.000 0.545 244 A N 0.245 123.108 122.820 0.072 0.000 1.865 244 A HA -0.090 4.230 4.320 0.000 0.000 0.217 244 A C 2.193 179.846 177.584 0.114 0.000 1.191 244 A CA 1.798 53.918 52.037 0.138 0.000 0.623 244 A CB -0.934 18.129 19.000 0.104 0.000 0.826 244 A HN 0.500 nan 8.150 nan 0.000 0.444 245 Y N 0.887 121.184 120.300 -0.006 0.000 2.069 245 Y HA -0.312 4.238 4.550 0.000 0.000 0.278 245 Y C 2.332 178.223 175.900 -0.015 0.000 1.175 245 Y CA 2.558 60.662 58.100 0.006 0.000 1.134 245 Y CB -0.245 38.210 38.460 -0.008 0.000 0.965 245 Y HN 0.280 nan 8.280 nan 0.000 0.498 246 K N -0.977 119.488 120.400 0.108 0.000 2.113 246 K HA -0.249 4.071 4.320 0.000 0.000 0.208 246 K C 1.911 178.420 176.600 -0.152 0.000 1.047 246 K CA 1.612 57.844 56.287 -0.091 0.000 0.928 246 K CB -0.393 31.954 32.500 -0.256 0.000 0.716 246 K HN 0.492 nan 8.250 nan 0.000 0.446 247 H N 0.350 119.385 119.070 -0.058 0.000 2.299 247 H HA -0.080 4.477 4.556 0.000 0.000 0.302 247 H C 2.277 177.562 175.328 -0.071 0.000 1.078 247 H CA 1.573 57.585 56.048 -0.060 0.000 1.323 247 H CB -0.155 29.583 29.762 -0.041 0.000 1.381 247 H HN 0.095 nan 8.280 nan 0.000 0.498 248 R N 1.149 121.672 120.500 0.038 0.000 2.096 248 R HA -0.106 4.234 4.340 0.000 0.000 0.240 248 R C 2.312 178.618 176.300 0.010 0.000 1.139 248 R CA 1.633 57.716 56.100 -0.029 0.000 0.952 248 R CB -0.587 29.648 30.300 -0.108 0.000 0.854 248 R HN 0.256 nan 8.270 nan 0.000 0.436 249 A N -0.707 122.084 122.820 -0.049 0.000 2.178 249 A HA -0.100 4.220 4.320 0.000 0.000 0.218 249 A C 1.881 179.459 177.584 -0.010 0.000 1.157 249 A CA 1.664 53.696 52.037 -0.007 0.000 0.689 249 A CB -0.725 18.128 19.000 -0.245 0.000 0.787 249 A HN 0.657 nan 8.150 nan 0.000 0.465 250 T N -3.121 111.430 114.554 -0.004 0.000 3.060 250 T HA 0.151 4.501 4.350 0.000 0.000 0.249 250 T C 0.734 175.444 174.700 0.018 0.000 1.079 250 T CA 0.202 62.301 62.100 -0.002 0.000 1.013 250 T CB -0.238 68.629 68.868 -0.000 0.000 0.975 250 T HN 0.489 nan 8.240 nan 0.000 0.518 251 Q N 1.642 121.461 119.800 0.032 0.000 2.295 251 Q HA 0.396 4.736 4.340 0.000 0.000 0.259 251 Q C -0.185 175.840 176.000 0.041 0.000 0.976 251 Q CA -0.665 55.151 55.803 0.022 0.000 0.923 251 Q CB 0.577 29.317 28.738 0.003 0.000 1.185 251 Q HN 0.352 nan 8.270 nan 0.000 0.410 252 M N 5.224 124.841 119.600 0.029 0.000 2.255 252 M HA -0.126 4.354 4.480 0.000 0.000 0.356 252 M C -0.357 175.975 176.300 0.052 0.000 1.338 252 M CA 1.355 56.683 55.300 0.046 0.000 0.962 252 M CB 0.144 32.759 32.600 0.025 0.000 1.877 252 M HN 0.879 nan 8.290 nan 0.000 0.463 253 D N 1.998 122.456 120.400 0.097 0.000 3.012 253 D HA -0.240 4.400 4.640 0.000 0.000 0.222 253 D C 0.807 177.114 176.300 0.012 0.000 1.167 253 D CA 0.987 55.030 54.000 0.072 0.000 0.854 253 D CB -1.496 39.322 40.800 0.029 0.000 1.107 253 D HN 0.807 nan 8.370 nan 0.000 0.421 254 A N -0.895 121.952 122.820 0.045 0.000 2.015 254 A HA 0.092 4.412 4.320 0.000 0.000 0.219 254 A C 0.781 178.183 177.584 -0.303 0.000 1.163 254 A CA 0.964 52.944 52.037 -0.094 0.000 0.646 254 A CB 0.066 19.059 19.000 -0.011 0.000 0.806 254 A HN 0.204 nan 8.150 nan 0.000 0.448 255 F N -1.225 118.703 119.950 -0.036 0.000 2.561 255 F HA 0.545 5.072 4.527 0.000 0.000 0.321 255 F C 0.285 175.899 175.800 -0.310 0.000 1.065 255 F CA -0.744 57.215 58.000 -0.067 0.000 0.934 255 F CB 1.753 40.788 39.000 0.059 0.000 1.215 255 F HN 0.351 nan 8.300 nan 0.000 0.471 256 Q N -0.355 119.262 119.800 -0.306 0.000 2.565 256 Q HA 0.391 4.731 4.340 0.000 0.000 0.294 256 Q C -1.437 174.264 176.000 -0.499 0.000 1.005 256 Q CA -1.224 54.031 55.803 -0.914 0.000 0.771 256 Q CB 2.157 30.583 28.738 -0.520 0.000 1.486 256 Q HN 0.648 nan 8.270 nan 0.000 0.422 257 E N 1.230 121.162 120.200 -0.448 0.000 2.299 257 E HA 0.086 4.436 4.350 0.000 0.000 0.272 257 E C -0.879 175.752 176.600 0.053 0.000 1.043 257 E CA -0.139 56.306 56.400 0.074 0.000 0.895 257 E CB 0.581 30.428 29.700 0.245 0.000 1.011 257 E HN 0.329 nan 8.360 nan 0.000 0.432 258 R N 4.138 124.718 120.500 0.134 0.000 2.439 258 R HA 0.166 4.506 4.340 0.000 0.000 0.310 258 R C 0.329 176.682 176.300 0.088 0.000 0.955 258 R CA -0.493 55.657 56.100 0.085 0.000 0.853 258 R CB 1.797 32.149 30.300 0.086 0.000 1.171 258 R HN 0.448 nan 8.270 nan 0.000 0.449 259 V N 1.792 121.642 119.914 -0.107 0.000 2.719 259 V HA -0.067 4.053 4.120 0.000 0.000 0.252 259 V C 0.822 176.845 176.094 -0.118 0.000 1.065 259 V CA 1.770 63.837 62.300 -0.388 0.000 1.086 259 V CB 0.363 31.925 31.823 -0.435 0.000 0.700 259 V HN 0.687 nan 8.190 nan 0.000 0.467 260 S N 2.028 117.716 115.700 -0.021 0.000 2.891 260 S HA 0.382 4.852 4.470 0.000 0.000 0.186 260 S C -2.305 172.359 174.600 0.107 0.000 1.401 260 S CA -1.165 57.059 58.200 0.040 0.000 1.035 260 S CB 0.300 63.509 63.200 0.015 0.000 1.293 260 S HN 0.548 nan 8.310 nan 0.000 0.493 261 P HA 0.290 nan 4.420 nan 0.000 0.277 261 P C -0.299 177.181 177.300 0.300 0.000 1.240 261 P CA -0.391 62.857 63.100 0.247 0.000 0.798 261 P CB 0.909 32.807 31.700 0.330 0.000 0.979 262 E N 0.278 120.623 120.200 0.242 0.000 2.345 262 E HA 0.069 4.419 4.350 0.000 0.000 0.259 262 E C 1.060 177.829 176.600 0.281 0.000 1.117 262 E CA -0.712 55.843 56.400 0.257 0.000 0.913 262 E CB 0.549 30.347 29.700 0.164 0.000 1.057 262 E HN 0.259 nan 8.360 nan 0.000 0.432 263 L N 2.116 123.507 121.223 0.280 0.000 2.042 263 L HA -0.099 4.241 4.340 0.000 0.000 0.210 263 L C 1.929 178.886 176.870 0.144 0.000 1.076 263 L CA 2.390 57.305 54.840 0.125 0.000 0.749 263 L CB -0.848 41.342 42.059 0.218 0.000 0.893 263 L HN 0.747 nan 8.230 nan 0.000 0.432 264 G N -1.473 107.436 108.800 0.181 0.000 2.501 264 G HA2 -0.227 3.733 3.960 0.000 0.000 0.220 264 G HA3 -0.227 3.733 3.960 0.000 0.000 0.220 264 G C 1.114 176.213 174.900 0.331 0.000 1.114 264 G CA 0.851 46.091 45.100 0.233 0.000 0.757 264 G HN 0.481 nan 8.290 nan 0.000 0.559 265 D N -0.082 120.484 120.400 0.276 0.000 2.339 265 D HA 0.043 4.683 4.640 0.000 0.000 0.217 265 D C 1.624 178.086 176.300 0.270 0.000 1.050 265 D CA 0.725 54.942 54.000 0.362 0.000 0.856 265 D CB 0.444 41.398 40.800 0.257 0.000 0.922 265 D HN 0.446 nan 8.370 nan 0.000 0.518 266 T N -2.754 111.885 114.554 0.141 0.000 2.922 266 T HA 0.382 4.732 4.350 0.000 0.000 0.281 266 T C 1.510 176.168 174.700 -0.070 0.000 1.005 266 T CA -0.716 61.375 62.100 -0.016 0.000 0.982 266 T CB 1.209 69.990 68.868 -0.144 0.000 1.158 266 T HN -0.182 nan 8.240 nan 0.000 0.566 267 L N -0.515 120.566 121.223 -0.236 0.000 2.275 267 L HA 0.067 4.407 4.340 0.000 0.000 0.215 267 L C 2.135 178.971 176.870 -0.056 0.000 1.119 267 L CA 0.921 55.626 54.840 -0.225 0.000 0.790 267 L CB -0.612 41.252 42.059 -0.325 0.000 0.919 267 L HN 0.576 nan 8.230 nan 0.000 0.443 268 F N 0.031 120.048 119.950 0.111 0.000 2.234 268 F HA -0.143 4.384 4.527 0.000 0.000 0.299 268 F C 2.549 178.530 175.800 0.302 0.000 1.087 268 F CA 0.873 59.017 58.000 0.241 0.000 1.340 268 F CB -0.960 38.140 39.000 0.167 0.000 1.031 268 F HN 0.021 nan 8.300 nan 0.000 0.500 269 A N 0.694 123.682 122.820 0.280 0.000 1.933 269 A HA -0.116 4.204 4.320 0.000 0.000 0.218 269 A C 2.084 179.497 177.584 -0.284 0.000 1.175 269 A CA 1.604 53.682 52.037 0.069 0.000 0.628 269 A CB -1.178 17.916 19.000 0.157 0.000 0.814 269 A HN 0.438 nan 8.150 nan 0.000 0.444 270 L N -4.000 117.021 121.223 -0.337 0.000 2.456 270 L HA 0.115 4.455 4.340 0.000 0.000 0.224 270 L C 1.468 177.995 176.870 -0.573 0.000 1.148 270 L CA 1.497 55.957 54.840 -0.634 0.000 0.825 270 L CB -1.006 40.847 42.059 -0.344 0.000 0.937 270 L HN 0.148 nan 8.230 nan 0.000 0.450 271 F N 0.017 119.911 119.950 -0.093 0.000 2.776 271 F HA 0.240 4.767 4.527 0.000 0.000 0.300 271 F C 1.613 177.457 175.800 0.074 0.000 1.116 271 F CA 0.023 58.003 58.000 -0.032 0.000 1.375 271 F CB -0.207 38.786 39.000 -0.011 0.000 1.109 271 F HN 0.009 nan 8.300 nan 0.000 0.585 272 K N 2.109 122.538 120.400 0.049 0.000 2.502 272 K HA 0.140 4.460 4.320 0.000 0.000 0.244 272 K C -0.423 176.083 176.600 -0.157 0.000 1.249 272 K CA 0.009 56.198 56.287 -0.163 0.000 1.193 272 K CB -0.529 31.504 32.500 -0.779 0.000 1.674 272 K HN 0.117 nan 8.250 nan 0.000 0.302 273 T N -1.548 112.973 114.554 -0.055 0.000 2.932 273 T HA 0.175 4.525 4.350 0.000 0.000 0.289 273 T C 1.066 175.759 174.700 -0.013 0.000 1.039 273 T CA -1.001 61.066 62.100 -0.055 0.000 1.024 273 T CB 1.752 70.595 68.868 -0.042 0.000 1.090 273 T HN 0.134 nan 8.240 nan 0.000 0.496 274 Q N 0.884 120.678 119.800 -0.010 0.000 2.112 274 Q HA -0.183 4.157 4.340 0.000 0.000 0.206 274 Q C 1.933 177.940 176.000 0.012 0.000 0.987 274 Q CA 1.858 57.664 55.803 0.006 0.000 0.858 274 Q CB -0.364 28.377 28.738 0.005 0.000 0.905 274 Q HN 0.821 nan 8.270 nan 0.000 0.420 275 E N -0.042 120.156 120.200 -0.003 0.000 2.273 275 E HA -0.159 4.191 4.350 0.000 0.000 0.198 275 E C 1.481 178.059 176.600 -0.036 0.000 1.002 275 E CA 0.733 57.123 56.400 -0.017 0.000 0.828 275 E CB -0.002 29.676 29.700 -0.037 0.000 0.747 275 E HN 0.353 nan 8.360 nan 0.000 0.491 276 L N 0.248 121.446 121.223 -0.041 0.000 2.766 276 L HA 0.249 4.589 4.340 0.000 0.000 0.242 276 L C 0.270 177.242 176.870 0.169 0.000 1.136 276 L CA -0.220 54.594 54.840 -0.043 0.000 0.933 276 L CB 0.337 42.261 42.059 -0.225 0.000 1.241 276 L HN -0.045 nan 8.230 nan 0.000 0.522 277 L N 0.072 121.362 121.223 0.111 0.000 2.331 277 L HA 0.377 4.717 4.340 0.000 0.000 0.275 277 L C -0.083 176.836 176.870 0.080 0.000 1.022 277 L CA -1.079 53.830 54.840 0.114 0.000 0.812 277 L CB 1.081 43.197 42.059 0.095 0.000 1.257 277 L HN 0.026 nan 8.230 nan 0.000 0.435 278 D N -0.072 120.368 120.400 0.067 0.000 2.346 278 D HA -0.059 4.582 4.640 0.000 0.000 0.249 278 D C 0.577 176.898 176.300 0.035 0.000 1.308 278 D CA -0.309 53.715 54.000 0.039 0.000 0.987 278 D CB 0.392 41.205 40.800 0.023 0.000 1.114 278 D HN 0.609 nan 8.370 nan 0.000 0.529 279 D N -1.015 119.400 120.400 0.024 0.000 2.219 279 D HA -0.168 4.473 4.640 0.000 0.000 0.205 279 D C 1.634 177.947 176.300 0.023 0.000 0.970 279 D CA 0.534 54.547 54.000 0.021 0.000 0.851 279 D CB -0.267 40.542 40.800 0.015 0.000 0.943 279 D HN 0.160 nan 8.370 nan 0.000 0.488 280 R N 0.198 120.713 120.500 0.026 0.000 2.307 280 R HA 0.158 4.498 4.340 0.000 0.000 0.199 280 R C 1.314 177.637 176.300 0.038 0.000 1.000 280 R CA 0.697 56.814 56.100 0.028 0.000 1.023 280 R CB -0.560 29.757 30.300 0.027 0.000 0.908 280 R HN 0.307 nan 8.270 nan 0.000 0.473 281 G N -0.885 107.942 108.800 0.045 0.000 2.141 281 G HA2 -0.231 3.729 3.960 0.000 0.000 0.242 281 G HA3 -0.231 3.729 3.960 0.000 0.000 0.242 281 G C -0.288 174.669 174.900 0.095 0.000 0.982 281 G CA 0.235 45.369 45.100 0.056 0.000 0.662 281 G HN 0.171 nan 8.290 nan 0.000 0.527 282 V N 1.679 121.654 119.914 0.102 0.000 2.465 282 V HA 0.502 4.622 4.120 0.000 0.000 0.279 282 V C 1.303 177.491 176.094 0.157 0.000 1.045 282 V CA -0.700 61.686 62.300 0.144 0.000 0.938 282 V CB 1.696 33.578 31.823 0.099 0.000 0.986 282 V HN 0.439 nan 8.190 nan 0.000 0.467 283 I N 5.107 125.825 120.570 0.247 0.000 2.775 283 I HA 0.033 4.203 4.170 0.000 0.000 0.290 283 I C 0.224 176.393 176.117 0.086 0.000 1.203 283 I CA 0.125 61.554 61.300 0.215 0.000 1.433 283 I CB 0.358 38.519 38.000 0.267 0.000 1.354 283 I HN 0.503 nan 8.210 nan 0.000 0.579 284 L N 7.836 129.093 121.223 0.055 0.000 2.456 284 L HA 0.040 4.380 4.340 0.000 0.000 0.272 284 L C 1.520 178.231 176.870 -0.266 0.000 1.189 284 L CA -0.309 54.452 54.840 -0.132 0.000 0.846 284 L CB 0.304 42.209 42.059 -0.258 0.000 1.111 284 L HN 0.690 nan 8.230 nan 0.000 0.475 285 E N 1.805 121.784 120.200 -0.367 0.000 2.118 285 E HA -0.183 4.167 4.350 0.000 0.000 0.195 285 E C 1.928 177.909 176.600 -1.032 0.000 0.992 285 E CA 0.992 57.052 56.400 -0.566 0.000 0.804 285 E CB 0.004 29.383 29.700 -0.535 0.000 0.741 285 E HN 0.606 nan 8.360 nan 0.000 0.458 286 V N 1.354 120.671 119.914 -0.994 0.000 2.490 286 V HA -0.219 3.901 4.120 0.000 0.000 0.250 286 V C 1.999 177.813 176.094 -0.468 0.000 1.061 286 V CA 1.766 63.522 62.300 -0.906 0.000 1.064 286 V CB -0.327 31.094 31.823 -0.671 0.000 0.670 286 V HN 0.284 nan 8.190 nan 0.000 0.461 287 H N 0.218 119.109 119.070 -0.299 0.000 2.403 287 H HA 0.168 4.724 4.556 0.000 0.000 0.298 287 H C 2.365 177.501 175.328 -0.319 0.000 1.059 287 H CA 1.277 57.176 56.048 -0.248 0.000 1.363 287 H CB -0.753 28.897 29.762 -0.186 0.000 1.410 287 H HN 0.534 nan 8.280 nan 0.000 0.528 288 A N 1.353 124.059 122.820 -0.190 0.000 1.908 288 A HA -0.191 4.130 4.320 0.000 0.000 0.218 288 A C 1.968 179.599 177.584 0.079 0.000 1.181 288 A CA 1.425 53.386 52.037 -0.127 0.000 0.627 288 A CB -0.944 18.128 19.000 0.119 0.000 0.818 288 A HN 0.348 nan 8.150 nan 0.000 0.445 289 W N -0.398 120.862 121.300 -0.067 0.000 2.342 289 W HA -0.052 4.608 4.660 0.000 0.000 0.297 289 W C 2.770 179.223 176.519 -0.110 0.000 1.213 289 W CA 0.670 57.982 57.345 -0.055 0.000 1.251 289 W CB -1.297 28.131 29.460 -0.054 0.000 1.136 289 W HN 0.447 nan 8.180 nan 0.000 0.526 290 A N -0.040 122.805 122.820 0.042 0.000 1.930 290 A HA -0.111 4.209 4.320 0.000 0.000 0.217 290 A C 2.149 179.579 177.584 -0.257 0.000 1.175 290 A CA 1.430 53.406 52.037 -0.102 0.000 0.627 290 A CB -0.910 18.000 19.000 -0.151 0.000 0.815 290 A HN 0.250 nan 8.150 nan 0.000 0.443 291 L N -0.573 120.382 121.223 -0.447 0.000 2.072 291 L HA -0.148 4.192 4.340 0.000 0.000 0.205 291 L C 2.001 178.725 176.870 -0.243 0.000 1.079 291 L CA 1.185 55.639 54.840 -0.643 0.000 0.752 291 L CB -0.715 40.345 42.059 -1.665 0.000 0.906 291 L HN 0.246 nan 8.230 nan 0.000 0.436 292 D N 0.636 121.061 120.400 0.043 0.000 2.123 292 D HA -0.197 4.443 4.640 0.000 0.000 0.196 292 D C 2.230 178.596 176.300 0.110 0.000 0.992 292 D CA 1.670 55.805 54.000 0.227 0.000 0.833 292 D CB -0.054 40.877 40.800 0.219 0.000 0.954 292 D HN 0.341 nan 8.370 nan 0.000 0.455 293 A N 0.694 123.540 122.820 0.043 0.000 1.873 293 A HA -0.116 4.204 4.320 0.000 0.000 0.215 293 A C 2.169 179.768 177.584 0.025 0.000 1.186 293 A CA 0.987 53.036 52.037 0.020 0.000 0.616 293 A CB -0.773 18.225 19.000 -0.005 0.000 0.823 293 A HN 0.234 nan 8.150 nan 0.000 0.442 294 L N -0.412 120.813 121.223 0.003 0.000 2.013 294 L HA -0.213 4.127 4.340 0.000 0.000 0.212 294 L C 2.529 179.474 176.870 0.126 0.000 1.073 294 L CA 2.829 57.681 54.840 0.019 0.000 0.753 294 L CB -0.538 41.496 42.059 -0.041 0.000 0.890 294 L HN 0.562 nan 8.230 nan 0.000 0.432 295 M N -1.484 118.281 119.600 0.275 0.000 2.065 295 M HA -0.244 4.236 4.480 0.000 0.000 0.259 295 M C 2.164 178.580 176.300 0.193 0.000 1.069 295 M CA 2.330 57.851 55.300 0.369 0.000 1.110 295 M CB -0.333 32.503 32.600 0.394 0.000 1.328 295 M HN 0.404 nan 8.290 nan 0.000 0.405 296 L N 0.642 121.942 121.223 0.127 0.000 2.083 296 L HA -0.180 4.160 4.340 0.000 0.000 0.209 296 L C 2.003 178.907 176.870 0.057 0.000 1.083 296 L CA 1.992 56.878 54.840 0.077 0.000 0.752 296 L CB -0.637 41.451 42.059 0.049 0.000 0.899 296 L HN 0.282 nan 8.230 nan 0.000 0.433 297 K N -0.883 119.544 120.400 0.045 0.000 2.211 297 K HA -0.035 4.285 4.320 0.000 0.000 0.203 297 K C 1.885 178.490 176.600 0.009 0.000 1.050 297 K CA 1.149 57.450 56.287 0.024 0.000 0.945 297 K CB -0.140 32.363 32.500 0.004 0.000 0.732 297 K HN 0.352 nan 8.250 nan 0.000 0.451 298 L N 0.096 121.324 121.223 0.008 0.000 2.509 298 L HA 0.054 4.394 4.340 0.000 0.000 0.222 298 L C 2.208 179.076 176.870 -0.005 0.000 1.123 298 L CA 0.144 54.965 54.840 -0.032 0.000 0.856 298 L CB -0.158 41.880 42.059 -0.034 0.000 0.985 298 L HN 0.104 nan 8.230 nan 0.000 0.456 299 R N 0.667 121.188 120.500 0.035 0.000 2.096 299 R HA -0.161 4.179 4.340 0.000 0.000 0.240 299 R C 1.173 177.489 176.300 0.026 0.000 1.139 299 R CA 1.476 57.602 56.100 0.043 0.000 0.952 299 R CB -0.106 30.224 30.300 0.050 0.000 0.854 299 R HN 0.381 nan 8.270 nan 0.000 0.436 300 N N 0.473 119.187 118.700 0.023 0.000 2.362 300 N HA 0.045 4.785 4.740 0.000 0.000 0.204 300 N C -0.621 174.900 175.510 0.019 0.000 1.166 300 N CA 0.350 53.418 53.050 0.031 0.000 0.831 300 N CB 0.354 38.872 38.487 0.052 0.000 1.008 300 N HN 0.141 nan 8.380 nan 0.000 0.472 301 L N 1.113 122.323 121.223 -0.023 0.000 2.272 301 L HA 0.236 4.576 4.340 0.000 0.000 0.284 301 L C 0.426 177.273 176.870 -0.037 0.000 1.045 301 L CA -0.415 54.399 54.840 -0.044 0.000 0.842 301 L CB 0.555 42.518 42.059 -0.159 0.000 1.224 301 L HN -0.063 nan 8.230 nan 0.000 0.430 302 N N 2.080 120.784 118.700 0.008 0.000 2.438 302 N HA 0.132 4.872 4.740 0.000 0.000 0.267 302 N C -0.652 174.753 175.510 -0.175 0.000 1.222 302 N CA -0.169 52.845 53.050 -0.059 0.000 0.930 302 N CB 0.999 39.548 38.487 0.104 0.000 1.083 302 N HN 0.269 nan 8.380 nan 0.000 0.476 303 V N 5.336 125.020 119.914 -0.384 0.000 2.472 303 V HA 0.609 4.729 4.120 0.000 0.000 0.290 303 V C -1.064 174.641 176.094 -0.648 0.000 1.037 303 V CA -0.157 61.933 62.300 -0.349 0.000 0.908 303 V CB 0.432 32.079 31.823 -0.294 0.000 0.985 303 V HN 0.534 nan 8.190 nan 0.000 0.454 304 F N 3.389 123.375 119.950 0.060 0.000 2.626 304 F HA 0.731 5.258 4.527 0.000 0.000 0.311 304 F C 0.078 175.929 175.800 0.085 0.000 1.088 304 F CA -0.515 57.540 58.000 0.092 0.000 0.949 304 F CB 2.399 41.447 39.000 0.079 0.000 1.322 304 F HN 0.556 nan 8.300 nan 0.000 0.461 305 S N 0.939 116.820 115.700 0.302 0.000 2.570 305 S HA 0.962 5.432 4.470 0.000 0.000 0.286 305 S C -1.280 173.421 174.600 0.168 0.000 1.099 305 S CA -0.692 57.629 58.200 0.202 0.000 0.913 305 S CB 1.987 65.304 63.200 0.196 0.000 1.085 305 S HN 1.162 nan 8.310 nan 0.000 0.480 306 A N 1.426 124.311 122.820 0.109 0.000 2.381 306 A HA 0.648 4.968 4.320 0.000 0.000 0.299 306 A C -1.023 176.588 177.584 0.044 0.000 1.049 306 A CA -0.687 51.393 52.037 0.073 0.000 0.715 306 A CB 1.122 20.154 19.000 0.053 0.000 1.222 306 A HN 0.958 nan 8.150 nan 0.000 0.428 307 D N 2.068 122.494 120.400 0.043 0.000 2.348 307 D HA 0.375 5.015 4.640 0.000 0.000 0.253 307 D C 0.211 176.515 176.300 0.006 0.000 1.161 307 D CA -0.114 53.901 54.000 0.025 0.000 0.876 307 D CB 0.525 41.346 40.800 0.036 0.000 1.160 307 D HN 0.385 nan 8.370 nan 0.000 0.459 308 L N 3.591 124.805 121.223 -0.014 0.000 2.928 308 L HA 0.106 4.447 4.340 0.000 0.000 0.246 308 L C 1.602 178.461 176.870 -0.018 0.000 1.239 308 L CA -0.146 54.681 54.840 -0.021 0.000 1.035 308 L CB -0.189 41.845 42.059 -0.041 0.000 1.360 308 L HN 0.502 nan 8.230 nan 0.000 0.529 309 S N -1.517 114.179 115.700 -0.007 0.000 2.561 309 S HA 0.024 4.494 4.470 0.000 0.000 0.225 309 S C 1.185 175.785 174.600 0.001 0.000 0.977 309 S CA 0.234 58.433 58.200 -0.002 0.000 0.926 309 S CB -0.088 63.116 63.200 0.006 0.000 0.769 309 S HN 0.365 nan 8.310 nan 0.000 0.533 310 G N 1.630 110.430 108.800 -0.001 0.000 2.553 310 G HA2 0.439 4.399 3.960 0.000 0.000 0.278 310 G HA3 0.439 4.399 3.960 0.000 0.000 0.278 310 G C 0.150 175.048 174.900 -0.003 0.000 1.349 310 G CA -0.062 45.038 45.100 -0.001 0.000 1.037 310 G HN 0.502 nan 8.290 nan 0.000 0.508 311 T N -1.770 112.781 114.554 -0.004 0.000 2.828 311 T HA 0.289 4.639 4.350 0.000 0.000 0.290 311 T C -1.517 173.177 174.700 -0.010 0.000 1.019 311 T CA -0.922 61.175 62.100 -0.006 0.000 1.031 311 T CB 1.399 70.264 68.868 -0.006 0.000 1.001 311 T HN 0.145 nan 8.240 nan 0.000 0.531 312 P HA -0.157 nan 4.420 nan 0.000 0.216 312 P C 2.096 179.382 177.300 -0.023 0.000 1.157 312 P CA 2.316 65.403 63.100 -0.021 0.000 0.880 312 P CB -0.247 31.439 31.700 -0.024 0.000 0.791 313 R N 0.137 120.625 120.500 -0.020 0.000 2.073 313 R HA -0.198 4.142 4.340 0.000 0.000 0.234 313 R C 2.271 178.561 176.300 -0.015 0.000 1.134 313 R CA 2.195 58.284 56.100 -0.019 0.000 0.952 313 R CB -2.185 28.106 30.300 -0.016 0.000 0.850 313 R HN 0.333 nan 8.270 nan 0.000 0.433 314 Q N -0.568 119.225 119.800 -0.011 0.000 2.084 314 Q HA -0.121 4.219 4.340 0.000 0.000 0.202 314 Q C 2.539 178.534 176.000 -0.008 0.000 0.978 314 Q CA 1.832 57.630 55.803 -0.008 0.000 0.844 314 Q CB -0.493 28.242 28.738 -0.004 0.000 0.898 314 Q HN 0.712 nan 8.270 nan 0.000 0.426 315 C N -0.118 119.176 119.300 -0.011 0.000 2.432 315 C HA -0.164 4.296 4.460 0.000 0.000 0.277 315 C C 2.848 177.831 174.990 -0.013 0.000 1.249 315 C CA 0.838 59.850 59.018 -0.010 0.000 1.725 315 C CB -1.225 26.507 27.740 -0.013 0.000 2.028 315 C HN 0.658 nan 8.230 nan 0.000 0.477 316 A N 0.458 123.266 122.820 -0.020 0.000 1.908 316 A HA 0.007 4.327 4.320 0.000 0.000 0.218 316 A C 2.352 179.923 177.584 -0.021 0.000 1.181 316 A CA 2.221 54.243 52.037 -0.024 0.000 0.627 316 A CB -0.904 18.076 19.000 -0.033 0.000 0.818 316 A HN 0.607 nan 8.150 nan 0.000 0.445 317 A N -0.626 122.183 122.820 -0.017 0.000 1.902 317 A HA -0.014 4.306 4.320 0.000 0.000 0.217 317 A C 2.237 179.813 177.584 -0.015 0.000 1.181 317 A CA 1.773 53.801 52.037 -0.015 0.000 0.623 317 A CB -0.982 18.011 19.000 -0.011 0.000 0.818 317 A HN 0.394 nan 8.150 nan 0.000 0.443 318 V N -0.302 119.606 119.914 -0.010 0.000 2.287 318 V HA -0.254 3.866 4.120 0.000 0.000 0.248 318 V C 2.594 178.679 176.094 -0.016 0.000 1.053 318 V CA 2.146 64.443 62.300 -0.005 0.000 1.027 318 V CB -0.695 31.130 31.823 0.004 0.000 0.646 318 V HN 0.393 nan 8.190 nan 0.000 0.447 319 V N -0.389 119.514 119.914 -0.018 0.000 2.358 319 V HA -0.247 3.873 4.120 0.000 0.000 0.246 319 V C 2.334 178.393 176.094 -0.059 0.000 1.047 319 V CA 1.997 64.277 62.300 -0.033 0.000 1.035 319 V CB -0.662 31.153 31.823 -0.014 0.000 0.658 319 V HN 0.604 nan 8.190 nan 0.000 0.452 320 E N 0.735 120.908 120.200 -0.044 0.000 2.150 320 E HA -0.170 4.180 4.350 0.000 0.000 0.193 320 E C 2.292 178.859 176.600 -0.055 0.000 0.985 320 E CA 1.385 57.756 56.400 -0.047 0.000 0.814 320 E CB -0.227 29.453 29.700 -0.032 0.000 0.752 320 E HN 0.744 nan 8.360 nan 0.000 0.466 321 S N 0.490 116.163 115.700 -0.046 0.000 2.469 321 S HA -0.099 4.371 4.470 0.000 0.000 0.238 321 S C 1.850 176.409 174.600 -0.070 0.000 0.998 321 S CA 0.660 58.836 58.200 -0.041 0.000 0.957 321 S CB -0.228 62.960 63.200 -0.020 0.000 0.764 321 S HN 0.203 nan 8.310 nan 0.000 0.514 322 L N 0.280 121.428 121.223 -0.126 0.000 2.375 322 L HA 0.181 4.521 4.340 0.000 0.000 0.215 322 L C 2.346 179.046 176.870 -0.284 0.000 1.108 322 L CA 0.273 54.961 54.840 -0.254 0.000 0.830 322 L CB -0.528 41.285 42.059 -0.410 0.000 0.959 322 L HN 0.292 nan 8.230 nan 0.000 0.457 323 L N 0.508 121.621 121.223 -0.182 0.000 2.034 323 L HA -0.228 4.112 4.340 0.000 0.000 0.217 323 L C -0.269 176.547 176.870 -0.090 0.000 1.077 323 L CA 1.783 56.544 54.840 -0.133 0.000 0.769 323 L CB -1.940 40.073 42.059 -0.076 0.000 0.890 323 L HN 0.263 nan 8.230 nan 0.000 0.435 324 P HA -0.128 nan 4.420 nan 0.000 0.225 324 P C 1.494 178.795 177.300 0.002 0.000 1.148 324 P CA 1.188 64.276 63.100 -0.019 0.000 0.779 324 P CB 0.043 31.738 31.700 -0.009 0.000 0.780 325 L N -3.205 118.006 121.223 -0.020 0.000 2.567 325 L HA 0.160 4.500 4.340 0.000 0.000 0.225 325 L C 1.287 178.250 176.870 0.155 0.000 1.119 325 L CA 0.087 54.974 54.840 0.078 0.000 0.871 325 L CB -0.440 41.700 42.059 0.136 0.000 1.036 325 L HN 0.027 nan 8.230 nan 0.000 0.459 326 M N -0.703 118.914 119.600 0.029 0.000 2.359 326 M HA 0.229 4.709 4.480 0.000 0.000 0.322 326 M C 0.362 176.731 176.300 0.116 0.000 1.166 326 M CA -0.201 55.157 55.300 0.097 0.000 1.067 326 M CB 1.670 34.235 32.600 -0.058 0.000 1.523 326 M HN -0.088 nan 8.290 nan 0.000 0.467 327 S N 1.086 116.873 115.700 0.144 0.000 2.564 327 S HA 0.328 4.798 4.470 0.000 0.000 0.278 327 S C -0.239 174.394 174.600 0.056 0.000 1.333 327 S CA -0.814 57.442 58.200 0.094 0.000 1.048 327 S CB 0.440 63.695 63.200 0.093 0.000 0.900 327 S HN 0.693 nan 8.310 nan 0.000 0.505 328 S N 1.265 116.993 115.700 0.046 0.000 2.566 328 S HA 0.825 5.295 4.470 0.000 0.000 0.298 328 S C -0.276 174.349 174.600 0.042 0.000 1.083 328 S CA -0.925 57.296 58.200 0.035 0.000 0.978 328 S CB 1.567 64.787 63.200 0.033 0.000 1.073 328 S HN 0.731 nan 8.310 nan 0.000 0.491 329 T N -0.555 114.028 114.554 0.048 0.000 2.942 329 T HA 0.699 5.049 4.350 0.000 0.000 0.289 329 T C -0.573 174.167 174.700 0.066 0.000 1.044 329 T CA -1.065 61.074 62.100 0.064 0.000 1.023 329 T CB 0.627 69.549 68.868 0.090 0.000 1.123 329 T HN 0.612 nan 8.240 nan 0.000 0.512 330 L N 1.934 123.196 121.223 0.065 0.000 2.280 330 L HA 0.628 4.968 4.340 0.000 0.000 0.287 330 L C 0.344 177.253 176.870 0.065 0.000 1.023 330 L CA -0.707 54.169 54.840 0.061 0.000 0.819 330 L CB 1.475 43.564 42.059 0.050 0.000 1.212 330 L HN 0.768 nan 8.230 nan 0.000 0.420 331 S N 1.203 116.944 115.700 0.068 0.000 2.664 331 S HA 0.543 5.013 4.470 0.000 0.000 0.304 331 S C -0.919 173.717 174.600 0.060 0.000 1.099 331 S CA -0.790 57.447 58.200 0.061 0.000 1.003 331 S CB 1.579 64.819 63.200 0.067 0.000 1.092 331 S HN 0.721 nan 8.310 nan 0.000 0.525 332 D N 0.796 121.228 120.400 0.053 0.000 2.388 332 D HA 0.205 4.845 4.640 0.000 0.000 0.254 332 D C 0.848 177.210 176.300 0.102 0.000 1.111 332 D CA -0.677 53.374 54.000 0.085 0.000 0.993 332 D CB 0.014 40.859 40.800 0.075 0.000 1.118 332 D HN 0.404 nan 8.370 nan 0.000 0.502 333 F N 0.306 120.264 119.950 0.013 0.000 2.126 333 F HA -0.186 4.341 4.527 0.000 0.000 0.299 333 F C 1.590 177.397 175.800 0.011 0.000 1.096 333 F CA 1.701 59.709 58.000 0.013 0.000 1.255 333 F CB -0.019 38.988 39.000 0.011 0.000 0.997 333 F HN 0.236 nan 8.300 nan 0.000 0.479 334 D N -0.497 119.963 120.400 0.100 0.000 2.117 334 D HA -0.144 4.496 4.640 0.000 0.000 0.197 334 D C 2.467 178.715 176.300 -0.087 0.000 0.987 334 D CA 1.532 55.535 54.000 0.005 0.000 0.829 334 D CB -0.317 40.523 40.800 0.067 0.000 0.961 334 D HN 0.266 nan 8.370 nan 0.000 0.460 335 S N 0.454 116.116 115.700 -0.064 0.000 2.368 335 S HA -0.097 4.374 4.470 0.000 0.000 0.224 335 S C 2.104 176.641 174.600 -0.105 0.000 1.029 335 S CA 1.003 59.153 58.200 -0.083 0.000 0.988 335 S CB -0.076 63.088 63.200 -0.060 0.000 0.838 335 S HN 0.343 nan 8.310 nan 0.000 0.462 336 A N 1.112 123.855 122.820 -0.128 0.000 1.933 336 A HA -0.060 4.260 4.320 0.000 0.000 0.218 336 A C 2.316 179.776 177.584 -0.206 0.000 1.175 336 A CA 1.790 53.742 52.037 -0.142 0.000 0.628 336 A CB -0.821 18.084 19.000 -0.158 0.000 0.814 336 A HN 0.433 nan 8.150 nan 0.000 0.444 337 S N -0.300 115.197 115.700 -0.338 0.000 2.368 337 S HA -0.029 4.441 4.470 0.000 0.000 0.225 337 S C 2.295 176.818 174.600 -0.129 0.000 1.030 337 S CA 1.140 59.162 58.200 -0.298 0.000 0.999 337 S CB -0.402 62.578 63.200 -0.368 0.000 0.844 337 S HN 0.789 nan 8.310 nan 0.000 0.459 338 A N 1.245 124.006 122.820 -0.098 0.000 1.933 338 A HA 0.013 4.333 4.320 0.000 0.000 0.218 338 A C 2.088 179.678 177.584 0.010 0.000 1.175 338 A CA 1.058 53.073 52.037 -0.036 0.000 0.628 338 A CB -0.669 18.292 19.000 -0.064 0.000 0.814 338 A HN 0.451 nan 8.150 nan 0.000 0.444 339 L N -0.596 120.624 121.223 -0.005 0.000 2.046 339 L HA -0.228 4.112 4.340 0.000 0.000 0.208 339 L C 2.604 179.537 176.870 0.105 0.000 1.077 339 L CA 1.711 56.610 54.840 0.098 0.000 0.747 339 L CB -0.569 41.559 42.059 0.115 0.000 0.896 339 L HN 0.485 nan 8.230 nan 0.000 0.432 340 E N -0.209 119.994 120.200 0.005 0.000 2.058 340 E HA -0.229 4.121 4.350 0.000 0.000 0.194 340 E C 2.334 178.913 176.600 -0.035 0.000 0.997 340 E CA 1.052 57.428 56.400 -0.040 0.000 0.801 340 E CB -0.107 29.550 29.700 -0.071 0.000 0.746 340 E HN 0.412 nan 8.360 nan 0.000 0.450 341 R N 0.446 120.945 120.500 -0.003 0.000 2.096 341 R HA -0.106 4.234 4.340 0.000 0.000 0.235 341 R C 2.393 178.726 176.300 0.056 0.000 1.127 341 R CA 1.124 57.235 56.100 0.019 0.000 0.968 341 R CB -0.336 29.985 30.300 0.036 0.000 0.861 341 R HN 0.128 nan 8.270 nan 0.000 0.440 342 A N 1.259 124.163 122.820 0.140 0.000 1.930 342 A HA -0.073 4.247 4.320 0.000 0.000 0.217 342 A C 2.372 180.065 177.584 0.181 0.000 1.175 342 A CA 1.574 53.766 52.037 0.257 0.000 0.627 342 A CB -0.501 18.775 19.000 0.461 0.000 0.815 342 A HN 0.387 nan 8.150 nan 0.000 0.443 343 A N -0.197 122.536 122.820 -0.146 0.000 1.898 343 A HA -0.134 4.186 4.320 0.000 0.000 0.216 343 A C 2.200 179.600 177.584 -0.307 0.000 1.181 343 A CA 1.824 53.391 52.037 -0.784 0.000 0.620 343 A CB -0.463 17.900 19.000 -1.062 0.000 0.819 343 A HN 0.545 nan 8.150 nan 0.000 0.442 344 R N -0.744 119.661 120.500 -0.158 0.000 2.080 344 R HA -0.120 4.220 4.340 0.000 0.000 0.236 344 R C 2.245 178.523 176.300 -0.038 0.000 1.137 344 R CA 2.337 58.386 56.100 -0.085 0.000 0.943 344 R CB -0.846 29.420 30.300 -0.056 0.000 0.846 344 R HN 0.449 nan 8.270 nan 0.000 0.431 345 T N 0.275 114.831 114.554 0.004 0.000 2.652 345 T HA -0.186 4.164 4.350 0.000 0.000 0.267 345 T C 1.435 176.169 174.700 0.056 0.000 1.039 345 T CA 1.727 63.843 62.100 0.027 0.000 1.153 345 T CB -0.405 68.489 68.868 0.043 0.000 0.863 345 T HN 0.249 nan 8.240 nan 0.000 0.428 346 F N 2.111 122.026 119.950 -0.059 0.000 2.102 346 F HA -0.132 4.395 4.527 0.000 0.000 0.298 346 F C 2.484 178.233 175.800 -0.086 0.000 1.105 346 F CA 1.091 59.065 58.000 -0.042 0.000 1.239 346 F CB -0.164 38.880 39.000 0.074 0.000 0.991 346 F HN 0.109 nan 8.300 nan 0.000 0.474 347 N N 0.497 119.185 118.700 -0.021 0.000 2.104 347 N HA -0.213 4.527 4.740 0.000 0.000 0.190 347 N C 1.940 177.385 175.510 -0.108 0.000 1.024 347 N CA 1.431 54.429 53.050 -0.085 0.000 0.853 347 N CB -0.538 37.911 38.487 -0.063 0.000 1.008 347 N HN 0.376 nan 8.380 nan 0.000 0.424 348 A N 1.433 124.202 122.820 -0.086 0.000 1.902 348 A HA -0.133 4.187 4.320 0.000 0.000 0.217 348 A C 1.970 179.488 177.584 -0.111 0.000 1.181 348 A CA 1.337 53.325 52.037 -0.081 0.000 0.623 348 A CB -0.323 18.642 19.000 -0.058 0.000 0.818 348 A HN 0.348 nan 8.150 nan 0.000 0.443 349 E N -1.229 118.883 120.200 -0.146 0.000 2.318 349 E HA 0.042 4.392 4.350 0.000 0.000 0.193 349 E C 1.344 177.802 176.600 -0.236 0.000 0.998 349 E CA 0.344 56.644 56.400 -0.166 0.000 0.859 349 E CB 0.001 29.618 29.700 -0.137 0.000 0.812 349 E HN 0.439 nan 8.360 nan 0.000 0.492 350 M N 0.342 119.733 119.600 -0.349 0.000 2.509 350 M HA 0.145 4.625 4.480 0.000 0.000 0.250 350 M C 1.129 177.283 176.300 -0.244 0.000 1.132 350 M CA 0.288 55.341 55.300 -0.412 0.000 1.080 350 M CB 0.050 32.182 32.600 -0.780 0.000 1.408 350 M HN -0.075 nan 8.290 nan 0.000 0.484 351 G N 0.000 108.699 108.800 -0.168 0.000 5.446 351 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 351 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 351 G CA 0.000 45.044 45.100 -0.093 0.000 0.502 351 G HN 0.000 nan 8.290 nan 0.000 0.925