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 2b4y_1_C DATA FIRST_RESID 36 DATA SEQUENCE PSSSXADFRK FFAKAKHIVI ISGAGVSAES GVPTFRXXXX YWRKWQAQDL DATA SEQUENCE ATPLAFAHNP SRVWEFYHYR REVXGSKEPN AGHRAIAECE TRLGKQGRRV DATA SEQUENCE VVITQNIDEL HRKAGTKNLL EIHGSLFKTR CTSCGVVAEN YKSPICPALS DATA SEQUENCE GKGAPEPGTQ DASIPVEKLP RCEEAGCGGL LRPHVVWFGE NLDPAILEEV DATA SEQUENCE DRELAHCDLC LVVGTSSVVY PAAXFAPQVA ARGVPVAEFN TETTPATNRF DATA SEQUENCE RFHFQGPCGT TLPEALA 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 36 P HA 0.000 nan 4.420 nan 0.000 0.216 36 P C 0.000 177.243 177.300 -0.094 0.000 1.155 36 P CA 0.000 63.040 63.100 -0.100 0.000 0.800 36 P CB 0.000 31.650 31.700 -0.083 0.000 0.726 37 S N -0.368 115.233 115.700 -0.165 0.000 2.549 37 S HA 0.249 4.718 4.470 -0.001 0.000 0.286 37 S C 0.730 175.322 174.600 -0.013 0.000 1.314 37 S CA 0.353 58.504 58.200 -0.082 0.000 1.062 37 S CB -0.134 62.964 63.200 -0.170 0.000 0.865 37 S HN 0.354 nan 8.310 nan 0.000 0.498 38 S N 2.917 118.665 115.700 0.081 0.000 2.557 38 S HA 0.150 4.619 4.470 -0.001 0.000 0.223 38 S C 0.665 175.526 174.600 0.435 0.000 0.969 38 S CA -0.388 57.899 58.200 0.145 0.000 0.927 38 S CB 0.175 63.461 63.200 0.143 0.000 0.806 38 S HN 0.682 nan 8.310 nan 0.000 0.489 42 D N 0.162 120.698 120.400 0.227 0.000 2.117 42 D HA -0.069 4.570 4.640 -0.001 0.000 0.198 42 D C 1.559 178.031 176.300 0.286 0.000 0.982 42 D CA 1.647 55.796 54.000 0.248 0.000 0.828 42 D CB -0.467 40.605 40.800 0.452 0.000 0.967 42 D HN 0.445 nan 8.370 nan 0.000 0.464 43 F N 2.317 122.315 119.950 0.080 0.000 2.095 43 F HA -0.201 4.325 4.527 -0.001 0.000 0.298 43 F C 2.133 177.979 175.800 0.075 0.000 1.104 43 F CA 1.468 59.346 58.000 -0.204 0.000 1.232 43 F CB 0.074 38.761 39.000 -0.521 0.000 0.987 43 F HN -0.218 nan 8.300 nan 0.000 0.475 44 R N 0.889 121.410 120.500 0.035 0.000 2.152 44 R HA -0.125 4.214 4.340 -0.001 0.000 0.232 44 R C 2.079 178.369 176.300 -0.017 0.000 1.117 44 R CA 1.203 57.316 56.100 0.022 0.000 0.981 44 R CB -0.626 29.736 30.300 0.103 0.000 0.870 44 R HN 0.435 nan 8.270 nan 0.000 0.451 45 K N -0.223 120.139 120.400 -0.064 0.000 2.025 45 K HA -0.091 4.228 4.320 -0.001 0.000 0.207 45 K C 2.080 178.592 176.600 -0.147 0.000 1.049 45 K CA 1.260 57.461 56.287 -0.143 0.000 0.933 45 K CB -0.259 32.086 32.500 -0.259 0.000 0.714 45 K HN 0.029 nan 8.250 nan 0.000 0.438 46 F N 0.568 120.481 119.950 -0.061 0.000 2.095 46 F HA -0.191 4.335 4.527 -0.001 0.000 0.298 46 F C 2.276 178.002 175.800 -0.123 0.000 1.104 46 F CA 1.012 58.970 58.000 -0.070 0.000 1.232 46 F CB -0.760 38.222 39.000 -0.029 0.000 0.987 46 F HN -0.015 nan 8.300 nan 0.000 0.475 47 F N 0.763 120.556 119.950 -0.262 0.000 2.216 47 F HA -0.093 4.433 4.527 -0.001 0.000 0.300 47 F C 2.235 177.959 175.800 -0.126 0.000 1.085 47 F CA 0.983 58.806 58.000 -0.296 0.000 1.326 47 F CB -0.796 37.894 39.000 -0.516 0.000 1.027 47 F HN -0.081 nan 8.300 nan 0.000 0.497 48 A N 0.137 122.822 122.820 -0.225 0.000 1.969 48 A HA -0.134 4.185 4.320 -0.001 0.000 0.218 48 A C 2.207 179.662 177.584 -0.214 0.000 1.169 48 A CA 1.445 53.314 52.037 -0.280 0.000 0.635 48 A CB -0.420 18.496 19.000 -0.140 0.000 0.810 48 A HN 0.325 nan 8.150 nan 0.000 0.445 49 K N -0.292 120.040 120.400 -0.114 0.000 2.323 49 K HA 0.258 4.577 4.320 -0.001 0.000 0.197 49 K C 0.883 177.460 176.600 -0.037 0.000 1.043 49 K CA 0.641 56.894 56.287 -0.057 0.000 0.997 49 K CB -0.398 32.103 32.500 0.002 0.000 0.807 49 K HN 0.388 nan 8.250 nan 0.000 0.497 50 A N 2.507 125.309 122.820 -0.030 0.000 2.548 50 A HA 0.004 4.324 4.320 -0.001 0.000 0.247 50 A C 0.977 178.561 177.584 0.000 0.000 1.067 50 A CA 0.299 52.349 52.037 0.021 0.000 0.757 50 A CB 0.342 19.386 19.000 0.073 0.000 0.996 50 A HN 0.013 nan 8.150 nan 0.000 0.504 51 K N 0.679 121.103 120.400 0.040 0.000 2.276 51 K HA 0.032 4.351 4.320 -0.001 0.000 0.198 51 K C 0.243 176.896 176.600 0.089 0.000 1.052 51 K CA 1.090 57.399 56.287 0.037 0.000 0.984 51 K CB 0.152 32.675 32.500 0.038 0.000 0.836 51 K HN 0.895 nan 8.250 nan 0.000 0.490 52 H N 0.137 119.219 119.070 0.021 0.000 2.953 52 H HA 0.374 4.929 4.556 -0.001 0.000 0.290 52 H C -1.044 174.310 175.328 0.043 0.000 1.113 52 H CA -0.406 55.661 56.048 0.032 0.000 1.454 52 H CB 0.252 30.040 29.762 0.044 0.000 1.525 52 H HN -0.116 nan 8.280 nan 0.000 0.505 53 I N 5.601 126.343 120.570 0.288 0.000 2.331 53 I HA 0.177 4.346 4.170 -0.001 0.000 0.292 53 I C -0.286 175.946 176.117 0.192 0.000 0.998 53 I CA -0.881 60.544 61.300 0.208 0.000 1.267 53 I CB 1.608 39.729 38.000 0.203 0.000 1.386 53 I HN 0.266 nan 8.210 nan 0.000 0.476 54 V N 7.693 127.665 119.914 0.097 0.000 2.398 54 V HA 0.413 4.532 4.120 -0.001 0.000 0.286 54 V C 0.082 176.192 176.094 0.027 0.000 1.026 54 V CA -0.455 61.869 62.300 0.041 0.000 0.868 54 V CB 1.603 33.404 31.823 -0.037 0.000 0.982 54 V HN 0.470 nan 8.190 nan 0.000 0.443 55 I N 6.024 126.597 120.570 0.004 0.000 2.330 55 I HA 0.454 4.623 4.170 -0.001 0.000 0.289 55 I C -0.435 175.663 176.117 -0.031 0.000 1.001 55 I CA -0.284 61.006 61.300 -0.018 0.000 1.193 55 I CB 1.491 39.463 38.000 -0.047 0.000 1.345 55 I HN 0.435 nan 8.210 nan 0.000 0.461 56 I N 6.101 126.670 120.570 -0.002 0.000 2.315 56 I HA 0.238 4.407 4.170 -0.001 0.000 0.291 56 I C 0.377 176.514 176.117 0.033 0.000 1.006 56 I CA 0.014 61.332 61.300 0.030 0.000 1.265 56 I CB 1.204 39.252 38.000 0.081 0.000 1.387 56 I HN 0.603 nan 8.210 nan 0.000 0.475 57 S N 4.283 120.009 115.700 0.043 0.000 2.532 57 S HA 0.913 5.383 4.470 -0.001 0.000 0.301 57 S C -0.236 174.432 174.600 0.114 0.000 1.083 57 S CA -0.633 57.630 58.200 0.104 0.000 1.025 57 S CB 2.123 65.463 63.200 0.234 0.000 1.056 57 S HN 0.712 nan 8.310 nan 0.000 0.494 58 G N -0.100 108.775 108.800 0.126 0.000 3.211 58 G HA2 0.653 4.613 3.960 -0.001 0.000 0.262 58 G HA3 0.653 4.613 3.960 -0.001 0.000 0.262 58 G C 0.704 175.707 174.900 0.172 0.000 1.352 58 G CA -0.459 44.728 45.100 0.145 0.000 1.004 58 G HN 1.124 nan 8.290 nan 0.000 0.559 59 A N -0.899 122.056 122.820 0.224 0.000 2.067 59 A HA 0.174 4.493 4.320 -0.001 0.000 0.219 59 A C 2.436 180.087 177.584 0.110 0.000 1.158 59 A CA 2.176 54.336 52.037 0.205 0.000 0.661 59 A CB -0.845 18.324 19.000 0.283 0.000 0.801 59 A HN 1.165 nan 8.150 nan 0.000 0.452 60 G N -0.772 108.090 108.800 0.104 0.000 2.432 60 G HA2 -0.136 3.824 3.960 -0.001 0.000 0.219 60 G HA3 -0.136 3.824 3.960 -0.001 0.000 0.219 60 G C 1.474 176.380 174.900 0.010 0.000 1.135 60 G CA 1.015 46.152 45.100 0.062 0.000 0.767 60 G HN 0.377 nan 8.290 nan 0.000 0.550 61 V N 0.612 120.520 119.914 -0.009 0.000 2.720 61 V HA -0.072 4.047 4.120 -0.001 0.000 0.256 61 V C 2.350 178.292 176.094 -0.254 0.000 1.082 61 V CA 2.258 64.468 62.300 -0.150 0.000 1.101 61 V CB 0.059 31.797 31.823 -0.142 0.000 0.693 61 V HN 0.334 nan 8.190 nan 0.000 0.479 62 S N -0.899 114.777 115.700 -0.040 0.000 2.539 62 S HA 0.344 4.814 4.470 -0.001 0.000 0.221 62 S C 1.888 176.516 174.600 0.046 0.000 0.987 62 S CA 0.438 58.688 58.200 0.083 0.000 0.929 62 S CB 0.655 63.946 63.200 0.152 0.000 0.832 62 S HN 0.662 nan 8.310 nan 0.000 0.492 63 A N 2.446 125.273 122.820 0.011 0.000 1.892 63 A HA -0.190 4.129 4.320 -0.001 0.000 0.218 63 A C 1.793 179.383 177.584 0.010 0.000 1.188 63 A CA 1.571 53.614 52.037 0.010 0.000 0.631 63 A CB -0.464 18.543 19.000 0.012 0.000 0.822 63 A HN 0.523 nan 8.150 nan 0.000 0.447 64 E N 0.064 120.265 120.200 0.001 0.000 2.482 64 E HA 0.019 4.368 4.350 -0.001 0.000 0.196 64 E C 1.557 178.170 176.600 0.022 0.000 1.047 64 E CA 0.589 56.992 56.400 0.005 0.000 0.869 64 E CB 0.045 29.739 29.700 -0.010 0.000 0.836 64 E HN 0.559 nan 8.360 nan 0.000 0.520 65 S N -0.398 115.329 115.700 0.046 0.000 2.562 65 S HA 0.103 4.572 4.470 -0.001 0.000 0.221 65 S C 1.422 176.038 174.600 0.025 0.000 0.975 65 S CA 0.505 58.735 58.200 0.050 0.000 0.918 65 S CB 0.582 63.834 63.200 0.087 0.000 0.772 65 S HN 0.498 nan 8.310 nan 0.000 0.531 66 G N 1.039 109.850 108.800 0.020 0.000 2.131 66 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.223 66 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.223 66 G C -0.045 174.857 174.900 0.003 0.000 0.990 66 G CA -0.132 44.975 45.100 0.011 0.000 0.671 66 G HN 0.397 nan 8.290 nan 0.000 0.521 67 V N 2.811 122.725 119.914 0.001 0.000 2.406 67 V HA 0.464 4.583 4.120 -0.001 0.000 0.272 67 V C -0.898 175.170 176.094 -0.044 0.000 1.043 67 V CA -1.455 60.832 62.300 -0.022 0.000 0.915 67 V CB 1.290 33.107 31.823 -0.010 0.000 0.988 67 V HN 0.282 nan 8.190 nan 0.000 0.466 68 P HA 0.146 nan 4.420 nan 0.000 0.269 68 P C 0.117 177.312 177.300 -0.175 0.000 1.215 68 P CA 0.020 63.070 63.100 -0.084 0.000 0.780 68 P CB 0.574 32.234 31.700 -0.068 0.000 0.898 69 T N -1.440 113.042 114.554 -0.119 0.000 2.814 69 T HA 0.315 4.664 4.350 -0.001 0.000 0.284 69 T C 0.940 175.516 174.700 -0.207 0.000 0.998 69 T CA -0.140 61.888 62.100 -0.120 0.000 0.935 69 T CB 0.144 69.037 68.868 0.040 0.000 1.167 69 T HN 0.154 nan 8.240 nan 0.000 0.545 70 F N 0.670 120.674 119.950 0.090 0.000 2.243 70 F HA 0.335 4.862 4.527 -0.001 0.000 0.287 70 F C 2.367 178.225 175.800 0.096 0.000 1.067 70 F CA 0.769 58.831 58.000 0.103 0.000 1.304 70 F CB -0.779 38.285 39.000 0.107 0.000 1.087 70 F HN 0.680 nan 8.300 nan 0.000 0.513 77 W N 6.408 127.707 121.300 -0.002 0.000 2.554 77 W HA 0.664 5.324 4.660 -0.001 0.000 0.324 77 W C 0.409 176.922 176.519 -0.009 0.000 1.018 77 W CA -0.699 56.639 57.345 -0.012 0.000 1.243 77 W CB 1.219 30.721 29.460 0.070 0.000 1.345 77 W HN 1.276 nan 8.180 nan 0.000 0.441 78 R N 2.294 122.454 120.500 -0.567 0.000 3.853 78 R HA -0.357 3.982 4.340 -0.001 0.000 0.440 78 R C 1.513 177.502 176.300 -0.518 0.000 0.241 78 R CA 2.122 57.862 56.100 -0.601 0.000 1.395 78 R CB -0.975 28.864 30.300 -0.769 0.000 0.984 78 R HN 0.701 nan 8.270 nan 0.000 0.570 79 K N 0.849 120.709 120.400 -0.900 0.000 2.444 79 K HA 0.051 4.370 4.320 -0.001 0.000 0.193 79 K C 0.116 176.256 176.600 -0.767 0.000 1.024 79 K CA 0.487 56.239 56.287 -0.891 0.000 1.077 79 K CB 0.341 32.220 32.500 -1.034 0.000 0.833 79 K HN 0.230 nan 8.250 nan 0.000 0.517 80 W N 1.944 123.207 121.300 -0.061 0.000 2.578 80 W HA 0.374 5.033 4.660 -0.001 0.000 0.364 80 W C -0.019 176.468 176.519 -0.055 0.000 1.144 80 W CA -0.903 56.408 57.345 -0.056 0.000 1.242 80 W CB 0.667 30.092 29.460 -0.059 0.000 1.382 80 W HN -0.048 nan 8.180 nan 0.000 0.625 81 Q N -0.037 119.860 119.800 0.162 0.000 2.241 81 Q HA 0.460 4.799 4.340 -0.001 0.000 0.262 81 Q C 0.999 176.985 176.000 -0.024 0.000 1.014 81 Q CA -0.472 55.369 55.803 0.064 0.000 0.885 81 Q CB 1.994 30.742 28.738 0.015 0.000 1.311 81 Q HN 0.542 nan 8.270 nan 0.000 0.461 82 A N 1.111 123.955 122.820 0.039 0.000 1.948 82 A HA -0.289 4.030 4.320 -0.001 0.000 0.220 82 A C 1.868 179.459 177.584 0.012 0.000 1.177 82 A CA 2.155 54.257 52.037 0.107 0.000 0.636 82 A CB -0.642 18.658 19.000 0.500 0.000 0.815 82 A HN 0.847 nan 8.150 nan 0.000 0.449 83 Q N -0.850 118.751 119.800 -0.332 0.000 2.437 83 Q HA -0.124 4.215 4.340 -0.001 0.000 0.210 83 Q C 0.417 176.182 176.000 -0.392 0.000 0.972 83 Q CA 1.301 56.608 55.803 -0.827 0.000 0.903 83 Q CB -0.280 27.772 28.738 -1.143 0.000 0.967 83 Q HN 0.578 nan 8.270 nan 0.000 0.486 84 D N 0.343 120.599 120.400 -0.239 0.000 2.348 84 D HA 0.084 4.723 4.640 -0.001 0.000 0.211 84 D C 1.484 177.600 176.300 -0.306 0.000 0.998 84 D CA 0.600 54.476 54.000 -0.206 0.000 0.873 84 D CB 0.462 41.224 40.800 -0.064 0.000 0.925 84 D HN 0.338 nan 8.370 nan 0.000 0.524 85 L N -0.106 120.924 121.223 -0.323 0.000 2.586 85 L HA 0.262 4.602 4.340 -0.001 0.000 0.204 85 L C 1.265 177.945 176.870 -0.317 0.000 1.053 85 L CA 0.117 54.721 54.840 -0.393 0.000 0.856 85 L CB 0.104 41.764 42.059 -0.666 0.000 1.192 85 L HN -0.237 nan 8.230 nan 0.000 0.484 86 A N 1.343 124.084 122.820 -0.131 0.000 3.063 86 A HA 0.442 4.762 4.320 -0.001 0.000 0.263 86 A C 0.203 177.551 177.584 -0.393 0.000 1.736 86 A CA 0.329 52.251 52.037 -0.192 0.000 1.408 86 A CB -1.303 17.952 19.000 0.426 0.000 1.108 86 A HN 0.356 nan 8.150 nan 0.000 0.621 87 T N -2.758 111.334 114.554 -0.769 0.000 2.923 87 T HA 0.599 4.948 4.350 -0.001 0.000 0.311 87 T C -2.564 171.819 174.700 -0.529 0.000 1.183 87 T CA -1.394 60.459 62.100 -0.411 0.000 1.020 87 T CB 2.218 70.983 68.868 -0.171 0.000 1.165 87 T HN -0.004 nan 8.240 nan 0.000 0.482 88 P HA 0.004 nan 4.420 nan 0.000 0.219 88 P C 1.685 178.973 177.300 -0.021 0.000 1.150 88 P CA 0.254 63.415 63.100 0.101 0.000 0.814 88 P CB 0.059 31.923 31.700 0.272 0.000 0.787 89 L N 0.261 121.409 121.223 -0.126 0.000 2.046 89 L HA -0.107 4.232 4.340 -0.001 0.000 0.208 89 L C 2.501 179.085 176.870 -0.476 0.000 1.077 89 L CA 2.103 56.763 54.840 -0.302 0.000 0.747 89 L CB -1.445 40.429 42.059 -0.308 0.000 0.896 89 L HN -0.090 nan 8.230 nan 0.000 0.432 90 A N -1.178 121.422 122.820 -0.367 0.000 1.933 90 A HA -0.277 4.042 4.320 -0.001 0.000 0.218 90 A C 2.253 179.705 177.584 -0.220 0.000 1.175 90 A CA 1.941 53.778 52.037 -0.334 0.000 0.628 90 A CB -1.115 17.677 19.000 -0.347 0.000 0.814 90 A HN 0.553 nan 8.150 nan 0.000 0.444 91 F N 0.586 120.312 119.950 -0.372 0.000 2.259 91 F HA 0.131 4.657 4.527 -0.001 0.000 0.298 91 F C 2.392 178.161 175.800 -0.051 0.000 1.088 91 F CA 0.854 58.710 58.000 -0.240 0.000 1.358 91 F CB -0.195 38.617 39.000 -0.313 0.000 1.040 91 F HN 0.231 nan 8.300 nan 0.000 0.505 92 A N -0.631 122.209 122.820 0.033 0.000 1.930 92 A HA -0.165 4.154 4.320 -0.001 0.000 0.217 92 A C 1.743 179.412 177.584 0.140 0.000 1.175 92 A CA 1.794 53.876 52.037 0.075 0.000 0.627 92 A CB -0.953 18.151 19.000 0.172 0.000 0.815 92 A HN 0.523 nan 8.150 nan 0.000 0.443 93 H N -1.378 117.632 119.070 -0.099 0.000 2.448 93 H HA 0.136 4.692 4.556 -0.001 0.000 0.292 93 H C 0.329 175.585 175.328 -0.121 0.000 1.035 93 H CA 1.042 57.033 56.048 -0.095 0.000 1.349 93 H CB 0.209 29.921 29.762 -0.084 0.000 1.425 93 H HN 0.425 nan 8.280 nan 0.000 0.539 94 N N -0.051 118.626 118.700 -0.040 0.000 2.716 94 N HA 0.068 4.807 4.740 -0.001 0.000 0.245 94 N C -2.309 173.114 175.510 -0.144 0.000 1.495 94 N CA -1.246 51.754 53.050 -0.085 0.000 0.759 94 N CB 1.008 39.446 38.487 -0.082 0.000 1.261 94 N HN -0.016 nan 8.380 nan 0.000 0.515 95 P HA -0.105 nan 4.420 nan 0.000 0.220 95 P C 1.355 178.682 177.300 0.046 0.000 1.148 95 P CA 0.867 63.738 63.100 -0.382 0.000 0.803 95 P CB 0.508 31.878 31.700 -0.549 0.000 0.782 96 S N -0.261 115.483 115.700 0.073 0.000 2.368 96 S HA -0.151 4.319 4.470 -0.001 0.000 0.224 96 S C 2.269 177.007 174.600 0.230 0.000 1.029 96 S CA 0.821 59.130 58.200 0.182 0.000 0.988 96 S CB -0.639 62.628 63.200 0.112 0.000 0.838 96 S HN -0.004 nan 8.310 nan 0.000 0.462 97 R N 0.248 120.826 120.500 0.131 0.000 2.075 97 R HA -0.029 4.310 4.340 -0.001 0.000 0.232 97 R C 2.093 178.479 176.300 0.142 0.000 1.126 97 R CA 1.719 57.903 56.100 0.140 0.000 0.963 97 R CB -0.487 29.782 30.300 -0.051 0.000 0.858 97 R HN 0.395 nan 8.270 nan 0.000 0.435 98 V N -0.349 119.622 119.914 0.095 0.000 2.427 98 V HA -0.236 3.883 4.120 -0.001 0.000 0.248 98 V C 1.810 178.088 176.094 0.307 0.000 1.051 98 V CA 1.771 64.160 62.300 0.148 0.000 1.048 98 V CB -0.597 31.307 31.823 0.135 0.000 0.666 98 V HN 0.467 nan 8.190 nan 0.000 0.456 99 W N 0.407 121.909 121.300 0.336 0.000 2.363 99 W HA -0.120 4.540 4.660 -0.001 0.000 0.296 99 W C 2.559 179.247 176.519 0.281 0.000 1.212 99 W CA 1.216 58.755 57.345 0.323 0.000 1.260 99 W CB 0.019 29.630 29.460 0.252 0.000 1.131 99 W HN 0.252 nan 8.180 nan 0.000 0.530 100 E N -0.490 120.015 120.200 0.507 0.000 2.077 100 E HA -0.254 4.095 4.350 -0.001 0.000 0.193 100 E C 1.915 178.719 176.600 0.340 0.000 0.989 100 E CA 1.365 58.063 56.400 0.496 0.000 0.800 100 E CB -0.597 29.464 29.700 0.601 0.000 0.746 100 E HN 0.224 nan 8.360 nan 0.000 0.452 101 F N 0.807 120.509 119.950 -0.413 0.000 2.095 101 F HA -0.264 4.263 4.527 -0.001 0.000 0.298 101 F C 1.874 177.384 175.800 -0.483 0.000 1.104 101 F CA 1.556 58.898 58.000 -1.096 0.000 1.232 101 F CB -0.616 37.669 39.000 -1.193 0.000 0.987 101 F HN 0.016 nan 8.300 nan 0.000 0.475 102 Y N -1.214 118.975 120.300 -0.184 0.000 2.314 102 Y HA -0.166 4.383 4.550 -0.001 0.000 0.293 102 Y C 2.657 178.574 175.900 0.028 0.000 1.129 102 Y CA 1.707 59.679 58.100 -0.213 0.000 1.201 102 Y CB -0.804 37.525 38.460 -0.218 0.000 0.999 102 Y HN 0.255 nan 8.280 nan 0.000 0.541 103 H N -1.012 118.241 119.070 0.304 0.000 2.293 103 H HA -0.269 4.286 4.556 -0.001 0.000 0.300 103 H C 2.141 177.561 175.328 0.153 0.000 1.082 103 H CA 2.174 58.380 56.048 0.264 0.000 1.308 103 H CB -0.891 29.058 29.762 0.310 0.000 1.375 103 H HN 0.329 nan 8.280 nan 0.000 0.495 104 Y N 1.614 121.914 120.300 -0.000 0.000 2.030 104 Y HA -0.361 4.188 4.550 -0.001 0.000 0.272 104 Y C 2.554 178.365 175.900 -0.147 0.000 1.185 104 Y CA 2.566 60.658 58.100 -0.014 0.000 1.120 104 Y CB -0.468 38.115 38.460 0.206 0.000 0.955 104 Y HN 0.169 nan 8.280 nan 0.000 0.495 105 R N -0.239 119.980 120.500 -0.469 0.000 2.073 105 R HA -0.170 4.170 4.340 -0.001 0.000 0.234 105 R C 2.423 178.499 176.300 -0.373 0.000 1.134 105 R CA 1.821 57.603 56.100 -0.530 0.000 0.952 105 R CB -0.395 29.549 30.300 -0.592 0.000 0.850 105 R HN 0.370 nan 8.270 nan 0.000 0.433 106 R N 0.549 120.877 120.500 -0.286 0.000 2.096 106 R HA -0.151 4.188 4.340 -0.001 0.000 0.240 106 R C 2.232 178.517 176.300 -0.024 0.000 1.139 106 R CA 1.518 57.506 56.100 -0.187 0.000 0.952 106 R CB -0.180 30.080 30.300 -0.067 0.000 0.854 106 R HN 0.229 nan 8.270 nan 0.000 0.436 107 E N 0.522 120.610 120.200 -0.187 0.000 2.072 107 E HA -0.072 4.277 4.350 -0.001 0.000 0.191 107 E C 1.277 177.798 176.600 -0.131 0.000 0.985 107 E CA 0.490 56.798 56.400 -0.153 0.000 0.801 107 E CB -0.470 29.073 29.700 -0.263 0.000 0.750 107 E HN 0.043 nan 8.360 nan 0.000 0.452 111 S N 0.543 116.241 115.700 -0.003 0.000 2.593 111 S HA 0.358 4.827 4.470 -0.001 0.000 0.217 111 S C 0.560 175.152 174.600 -0.013 0.000 0.966 111 S CA 0.036 58.231 58.200 -0.009 0.000 0.914 111 S CB 0.284 63.482 63.200 -0.004 0.000 0.776 111 S HN 0.141 nan 8.310 nan 0.000 0.523 112 K N 2.053 122.444 120.400 -0.015 0.000 2.138 112 K HA 0.539 4.858 4.320 -0.001 0.000 0.263 112 K C -0.380 176.196 176.600 -0.040 0.000 0.965 112 K CA -0.139 56.137 56.287 -0.018 0.000 0.868 112 K CB 1.490 33.985 32.500 -0.009 0.000 1.083 112 K HN 0.395 nan 8.250 nan 0.000 0.443 113 E N 2.185 122.363 120.200 -0.037 0.000 2.244 113 E HA 0.375 4.724 4.350 -0.001 0.000 0.266 113 E C -2.428 174.131 176.600 -0.067 0.000 0.914 113 E CA -2.197 54.170 56.400 -0.055 0.000 0.794 113 E CB 1.281 30.960 29.700 -0.036 0.000 1.210 113 E HN 0.194 nan 8.360 nan 0.000 0.414 114 P HA -0.040 nan 4.420 nan 0.000 0.267 114 P C -0.984 176.369 177.300 0.090 0.000 1.200 114 P CA -0.045 62.986 63.100 -0.115 0.000 0.772 114 P CB 0.412 32.022 31.700 -0.150 0.000 0.855 115 N N 0.566 119.450 118.700 0.308 0.000 2.604 115 N HA 0.441 5.180 4.740 -0.001 0.000 0.297 115 N C 0.934 176.486 175.510 0.071 0.000 1.266 115 N CA -0.630 52.498 53.050 0.129 0.000 0.961 115 N CB -0.306 38.226 38.487 0.074 0.000 1.166 115 N HN 0.202 nan 8.380 nan 0.000 0.601 116 A N -0.932 121.893 122.820 0.009 0.000 2.019 116 A HA 0.042 4.361 4.320 -0.001 0.000 0.219 116 A C 1.950 179.507 177.584 -0.046 0.000 1.164 116 A CA 1.755 53.784 52.037 -0.014 0.000 0.644 116 A CB -1.706 17.280 19.000 -0.024 0.000 0.805 116 A HN 0.779 nan 8.150 nan 0.000 0.449 117 G N -0.672 108.069 108.800 -0.098 0.000 2.434 117 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.214 117 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.214 117 G C 1.313 176.132 174.900 -0.134 0.000 1.202 117 G CA 1.206 46.206 45.100 -0.167 0.000 0.788 117 G HN 0.716 nan 8.290 nan 0.000 0.539 118 H N 0.258 119.289 119.070 -0.065 0.000 2.353 118 H HA -0.012 4.543 4.556 -0.001 0.000 0.298 118 H C 2.889 178.214 175.328 -0.004 0.000 1.103 118 H CA 1.577 57.595 56.048 -0.050 0.000 1.293 118 H CB -0.002 29.688 29.762 -0.121 0.000 1.372 118 H HN 0.224 nan 8.280 nan 0.000 0.501 119 R N 0.362 120.925 120.500 0.104 0.000 2.073 119 R HA -0.105 4.234 4.340 -0.001 0.000 0.234 119 R C 2.670 178.988 176.300 0.030 0.000 1.134 119 R CA 1.025 57.158 56.100 0.054 0.000 0.952 119 R CB -0.393 29.924 30.300 0.029 0.000 0.850 119 R HN 0.335 nan 8.270 nan 0.000 0.433 120 A N 1.448 124.267 122.820 -0.002 0.000 1.883 120 A HA -0.184 4.136 4.320 -0.001 0.000 0.217 120 A C 2.199 179.776 177.584 -0.011 0.000 1.186 120 A CA 1.413 53.435 52.037 -0.024 0.000 0.624 120 A CB -0.620 18.335 19.000 -0.075 0.000 0.822 120 A HN 0.209 nan 8.150 nan 0.000 0.444 121 I N -0.397 120.169 120.570 -0.007 0.000 2.151 121 I HA -0.339 3.830 4.170 -0.001 0.000 0.243 121 I C 2.964 179.113 176.117 0.053 0.000 1.080 121 I CA 1.300 62.612 61.300 0.020 0.000 1.339 121 I CB -0.316 37.724 38.000 0.067 0.000 1.039 121 I HN 0.394 nan 8.210 nan 0.000 0.409 122 A N 0.153 123.017 122.820 0.073 0.000 1.897 122 A HA -0.188 4.131 4.320 -0.001 0.000 0.215 122 A C 2.184 179.795 177.584 0.044 0.000 1.181 122 A CA 1.444 53.519 52.037 0.063 0.000 0.620 122 A CB -0.537 18.503 19.000 0.067 0.000 0.821 122 A HN 0.399 nan 8.150 nan 0.000 0.443 123 E N -0.854 119.369 120.200 0.039 0.000 2.085 123 E HA -0.216 4.133 4.350 -0.001 0.000 0.194 123 E C 2.079 178.708 176.600 0.049 0.000 0.994 123 E CA 1.230 57.651 56.400 0.035 0.000 0.801 123 E CB -0.444 29.274 29.700 0.029 0.000 0.743 123 E HN 0.699 nan 8.360 nan 0.000 0.453 124 C N 1.312 120.652 119.300 0.065 0.000 2.398 124 C HA -0.207 4.252 4.460 -0.001 0.000 0.276 124 C C 2.645 177.688 174.990 0.089 0.000 1.222 124 C CA 1.551 60.636 59.018 0.111 0.000 1.746 124 C CB -0.777 27.044 27.740 0.135 0.000 2.039 124 C HN 0.505 nan 8.230 nan 0.000 0.470 125 E N -0.496 119.741 120.200 0.061 0.000 2.077 125 E HA -0.190 4.159 4.350 -0.001 0.000 0.193 125 E C 2.124 178.738 176.600 0.022 0.000 0.989 125 E CA 1.890 58.313 56.400 0.039 0.000 0.800 125 E CB -0.243 29.473 29.700 0.026 0.000 0.746 125 E HN 0.689 nan 8.360 nan 0.000 0.452 126 T N 0.683 115.250 114.554 0.022 0.000 2.684 126 T HA -0.196 4.153 4.350 -0.001 0.000 0.267 126 T C 1.869 176.573 174.700 0.007 0.000 1.036 126 T CA 1.583 63.689 62.100 0.011 0.000 1.148 126 T CB -0.252 68.623 68.868 0.011 0.000 0.863 126 T HN 0.195 nan 8.240 nan 0.000 0.436 127 R N 0.175 120.684 120.500 0.016 0.000 2.070 127 R HA -0.048 4.291 4.340 -0.001 0.000 0.233 127 R C 2.260 178.556 176.300 -0.007 0.000 1.137 127 R CA 1.270 57.375 56.100 0.008 0.000 0.945 127 R CB -0.456 29.858 30.300 0.023 0.000 0.845 127 R HN 0.210 nan 8.270 nan 0.000 0.430 128 L N 0.405 121.626 121.223 -0.003 0.000 2.083 128 L HA -0.052 4.288 4.340 -0.001 0.000 0.209 128 L C 2.449 179.301 176.870 -0.028 0.000 1.083 128 L CA 2.147 56.970 54.840 -0.028 0.000 0.752 128 L CB -1.095 40.953 42.059 -0.018 0.000 0.899 128 L HN 0.451 nan 8.230 nan 0.000 0.433 129 G N -1.043 107.746 108.800 -0.018 0.000 2.450 129 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.220 129 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.220 129 G C 1.751 176.635 174.900 -0.026 0.000 1.130 129 G CA 0.630 45.715 45.100 -0.025 0.000 0.760 129 G HN 0.344 nan 8.290 nan 0.000 0.557 130 K N -0.016 120.371 120.400 -0.022 0.000 2.283 130 K HA -0.033 4.286 4.320 -0.001 0.000 0.202 130 K C 2.227 178.811 176.600 -0.027 0.000 1.048 130 K CA 0.882 57.157 56.287 -0.022 0.000 0.948 130 K CB 0.020 32.509 32.500 -0.018 0.000 0.742 130 K HN 0.382 nan 8.250 nan 0.000 0.458 131 Q N -0.509 119.271 119.800 -0.034 0.000 2.246 131 Q HA 0.125 4.464 4.340 -0.001 0.000 0.202 131 Q C 0.484 176.460 176.000 -0.040 0.000 0.883 131 Q CA 0.223 56.002 55.803 -0.039 0.000 0.952 131 Q CB 0.972 29.679 28.738 -0.052 0.000 1.078 131 Q HN 0.393 nan 8.270 nan 0.000 0.493 132 G N 1.994 110.771 108.800 -0.037 0.000 2.225 132 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.267 132 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.267 132 G C -0.129 174.743 174.900 -0.047 0.000 1.024 132 G CA 0.205 45.281 45.100 -0.039 0.000 0.784 132 G HN 0.219 nan 8.290 nan 0.000 0.507 133 R N -0.635 119.836 120.500 -0.049 0.000 2.532 133 R HA 0.572 4.911 4.340 -0.001 0.000 0.295 133 R C 0.323 176.590 176.300 -0.056 0.000 0.968 133 R CA -0.920 55.149 56.100 -0.051 0.000 0.916 133 R CB 1.442 31.708 30.300 -0.057 0.000 1.124 133 R HN 0.276 nan 8.270 nan 0.000 0.463 134 R N 2.026 122.480 120.500 -0.077 0.000 2.294 134 R HA 0.377 4.716 4.340 -0.001 0.000 0.319 134 R C -1.197 175.081 176.300 -0.036 0.000 0.984 134 R CA -0.442 55.583 56.100 -0.125 0.000 0.861 134 R CB 1.155 31.249 30.300 -0.343 0.000 1.104 134 R HN 0.319 nan 8.270 nan 0.000 0.451 135 V N 5.236 125.143 119.914 -0.011 0.000 2.540 135 V HA 0.451 4.570 4.120 -0.001 0.000 0.302 135 V C -0.784 175.320 176.094 0.016 0.000 1.035 135 V CA -0.815 61.511 62.300 0.043 0.000 0.873 135 V CB 1.676 33.534 31.823 0.059 0.000 0.992 135 V HN 0.573 nan 8.190 nan 0.000 0.428 136 V N 5.962 125.901 119.914 0.042 0.000 2.588 136 V HA 0.654 4.773 4.120 -0.001 0.000 0.304 136 V C -0.738 175.341 176.094 -0.024 0.000 1.042 136 V CA -0.345 61.961 62.300 0.010 0.000 0.877 136 V CB 2.349 34.195 31.823 0.038 0.000 0.996 136 V HN 0.642 nan 8.190 nan 0.000 0.425 137 V N 8.106 127.974 119.914 -0.076 0.000 2.370 137 V HA 0.500 4.619 4.120 -0.001 0.000 0.279 137 V C 0.008 176.021 176.094 -0.136 0.000 1.029 137 V CA -0.318 61.889 62.300 -0.155 0.000 0.870 137 V CB 1.393 33.035 31.823 -0.303 0.000 0.984 137 V HN 0.709 nan 8.190 nan 0.000 0.451 138 I N 4.367 124.873 120.570 -0.106 0.000 2.330 138 I HA 0.351 4.520 4.170 -0.001 0.000 0.286 138 I C 0.267 176.356 176.117 -0.048 0.000 1.025 138 I CA 0.128 61.389 61.300 -0.066 0.000 1.197 138 I CB 1.535 39.509 38.000 -0.043 0.000 1.358 138 I HN 0.570 nan 8.210 nan 0.000 0.467 139 T N 3.906 118.427 114.554 -0.055 0.000 2.888 139 T HA 0.292 4.641 4.350 -0.001 0.000 0.284 139 T C 0.566 175.228 174.700 -0.064 0.000 1.017 139 T CA -0.281 61.815 62.100 -0.006 0.000 1.022 139 T CB 1.688 70.613 68.868 0.095 0.000 1.013 139 T HN 0.631 nan 8.240 nan 0.000 0.465 140 Q N 1.590 121.347 119.800 -0.072 0.000 2.408 140 Q HA 0.176 4.515 4.340 -0.001 0.000 0.205 140 Q C -0.028 175.998 176.000 0.044 0.000 0.919 140 Q CA -0.008 55.658 55.803 -0.229 0.000 0.932 140 Q CB 0.298 28.952 28.738 -0.141 0.000 1.058 140 Q HN 0.492 nan 8.270 nan 0.000 0.517 141 N N 1.286 120.069 118.700 0.138 0.000 2.520 141 N HA 0.071 4.811 4.740 -0.001 0.000 0.273 141 N C 0.537 176.149 175.510 0.170 0.000 1.155 141 N CA 0.130 53.306 53.050 0.210 0.000 0.967 141 N CB 0.828 39.449 38.487 0.222 0.000 1.092 141 N HN 0.242 nan 8.380 nan 0.000 0.457 142 I N -1.925 118.746 120.570 0.168 0.000 3.904 142 I HA 0.197 4.366 4.170 -0.001 0.000 0.333 142 I C 0.375 176.550 176.117 0.097 0.000 1.361 142 I CA -0.209 61.154 61.300 0.106 0.000 1.116 142 I CB -0.090 37.953 38.000 0.071 0.000 1.028 142 I HN 0.208 nan 8.210 nan 0.000 0.398 143 D N 0.724 121.202 120.400 0.131 0.000 2.347 143 D HA -0.123 4.516 4.640 -0.001 0.000 0.213 143 D C 0.851 177.291 176.300 0.233 0.000 0.985 143 D CA 0.309 54.399 54.000 0.151 0.000 0.879 143 D CB -0.290 40.568 40.800 0.097 0.000 0.919 143 D HN 0.510 nan 8.370 nan 0.000 0.526 144 E N -0.937 119.383 120.200 0.200 0.000 3.370 144 E HA -0.238 4.112 4.350 -0.001 0.000 0.291 144 E C 1.071 177.699 176.600 0.047 0.000 0.916 144 E CA 0.394 56.902 56.400 0.181 0.000 0.981 144 E CB -1.483 28.393 29.700 0.294 0.000 1.498 144 E HN 0.438 nan 8.360 nan 0.000 0.452 145 L N -0.107 121.065 121.223 -0.084 0.000 2.093 145 L HA -0.178 4.161 4.340 -0.001 0.000 0.208 145 L C 2.434 179.093 176.870 -0.353 0.000 1.085 145 L CA 1.266 55.885 54.840 -0.369 0.000 0.755 145 L CB -0.516 41.086 42.059 -0.762 0.000 0.904 145 L HN 0.294 nan 8.230 nan 0.000 0.435 146 H N -0.096 118.923 119.070 -0.085 0.000 2.290 146 H HA -0.214 4.341 4.556 -0.001 0.000 0.298 146 H C 2.379 177.709 175.328 0.003 0.000 1.087 146 H CA 1.870 57.936 56.048 0.031 0.000 1.291 146 H CB -0.220 29.595 29.762 0.089 0.000 1.369 146 H HN 0.263 nan 8.280 nan 0.000 0.492 147 R N 1.316 121.902 120.500 0.143 0.000 2.096 147 R HA -0.171 4.168 4.340 -0.001 0.000 0.240 147 R C 2.375 178.685 176.300 0.017 0.000 1.139 147 R CA 2.022 58.169 56.100 0.078 0.000 0.952 147 R CB -0.092 30.264 30.300 0.093 0.000 0.854 147 R HN 0.171 nan 8.270 nan 0.000 0.436 148 K N -0.157 120.227 120.400 -0.026 0.000 2.097 148 K HA -0.090 4.229 4.320 -0.001 0.000 0.206 148 K C 1.798 178.359 176.600 -0.064 0.000 1.049 148 K CA 1.433 57.674 56.287 -0.077 0.000 0.933 148 K CB -0.150 32.276 32.500 -0.122 0.000 0.717 148 K HN 0.303 nan 8.250 nan 0.000 0.442 149 A N -0.174 122.614 122.820 -0.053 0.000 2.121 149 A HA 0.082 4.402 4.320 -0.001 0.000 0.218 149 A C 1.483 179.076 177.584 0.015 0.000 1.154 149 A CA 1.289 53.319 52.037 -0.012 0.000 0.679 149 A CB -0.545 18.477 19.000 0.036 0.000 0.795 149 A HN 0.592 nan 8.150 nan 0.000 0.458 150 G N -2.306 106.505 108.800 0.017 0.000 2.148 150 G HA2 -0.163 3.797 3.960 -0.001 0.000 0.203 150 G HA3 -0.163 3.797 3.960 -0.001 0.000 0.203 150 G C 0.228 175.148 174.900 0.033 0.000 0.993 150 G CA 0.133 45.243 45.100 0.017 0.000 0.661 150 G HN 0.537 nan 8.290 nan 0.000 0.518 151 T N 0.861 115.450 114.554 0.058 0.000 2.834 151 T HA 0.368 4.717 4.350 -0.001 0.000 0.298 151 T C 1.447 176.165 174.700 0.031 0.000 0.966 151 T CA 0.558 62.689 62.100 0.052 0.000 1.141 151 T CB 1.399 70.315 68.868 0.080 0.000 0.905 151 T HN 0.347 nan 8.240 nan 0.000 0.535 152 K N 2.468 122.876 120.400 0.014 0.000 2.262 152 K HA 0.092 4.411 4.320 -0.001 0.000 0.200 152 K C 0.365 176.964 176.600 -0.002 0.000 1.058 152 K CA 0.282 56.573 56.287 0.007 0.000 0.974 152 K CB 0.236 32.736 32.500 0.001 0.000 0.910 152 K HN 0.478 nan 8.250 nan 0.000 0.484 153 N N 1.978 120.672 118.700 -0.011 0.000 2.663 153 N HA 0.117 4.857 4.740 -0.001 0.000 0.250 153 N C -1.467 174.026 175.510 -0.030 0.000 1.129 153 N CA -0.189 52.848 53.050 -0.021 0.000 0.995 153 N CB 0.426 38.897 38.487 -0.027 0.000 1.324 153 N HN -0.042 nan 8.380 nan 0.000 0.512 154 L N 2.884 124.093 121.223 -0.024 0.000 2.381 154 L HA 0.512 4.851 4.340 -0.001 0.000 0.274 154 L C -1.532 175.323 176.870 -0.026 0.000 0.988 154 L CA -0.630 54.191 54.840 -0.032 0.000 0.824 154 L CB 1.403 43.461 42.059 -0.002 0.000 1.263 154 L HN 0.333 nan 8.230 nan 0.000 0.410 155 L N 4.955 126.152 121.223 -0.043 0.000 2.294 155 L HA 0.483 4.822 4.340 -0.001 0.000 0.283 155 L C -0.273 176.580 176.870 -0.029 0.000 1.015 155 L CA -0.415 54.403 54.840 -0.035 0.000 0.831 155 L CB 1.529 43.556 42.059 -0.055 0.000 1.217 155 L HN 0.588 nan 8.230 nan 0.000 0.420 156 E N 4.187 124.382 120.200 -0.009 0.000 1.986 156 E HA 0.117 4.466 4.350 -0.001 0.000 0.264 156 E C 1.109 177.690 176.600 -0.032 0.000 1.023 156 E CA -0.190 56.208 56.400 -0.004 0.000 0.834 156 E CB 0.930 30.649 29.700 0.031 0.000 1.111 156 E HN 0.645 nan 8.360 nan 0.000 0.417 157 I N -0.776 119.748 120.570 -0.076 0.000 2.928 157 I HA -0.097 4.072 4.170 -0.001 0.000 0.266 157 I C 1.024 177.141 176.117 0.000 0.000 1.234 157 I CA 0.991 62.249 61.300 -0.069 0.000 1.483 157 I CB -0.081 37.877 38.000 -0.069 0.000 1.097 157 I HN 0.430 nan 8.210 nan 0.000 0.455 158 H N 1.417 120.448 119.070 -0.064 0.000 2.520 158 H HA 0.425 4.980 4.556 -0.001 0.000 0.284 158 H C 1.290 176.515 175.328 -0.173 0.000 1.037 158 H CA -0.141 55.836 56.048 -0.118 0.000 1.168 158 H CB 0.382 30.083 29.762 -0.102 0.000 1.497 158 H HN 0.586 nan 8.280 nan 0.000 0.547 159 G N 1.058 109.810 108.800 -0.080 0.000 2.553 159 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.242 159 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.242 159 G C -0.410 174.452 174.900 -0.063 0.000 1.277 159 G CA -0.115 44.878 45.100 -0.178 0.000 0.910 159 G HN 0.413 nan 8.290 nan 0.000 0.576 160 S N -1.514 114.141 115.700 -0.076 0.000 2.572 160 S HA 0.582 5.052 4.470 -0.001 0.000 0.274 160 S C 1.201 175.730 174.600 -0.118 0.000 1.150 160 S CA 0.199 58.385 58.200 -0.022 0.000 0.944 160 S CB 1.421 64.656 63.200 0.058 0.000 1.071 160 S HN 1.071 nan 8.310 nan 0.000 0.479 161 L N 2.918 124.014 121.223 -0.212 0.000 2.187 161 L HA -0.024 4.315 4.340 -0.001 0.000 0.213 161 L C 0.543 177.055 176.870 -0.597 0.000 1.100 161 L CA 1.421 55.986 54.840 -0.459 0.000 0.765 161 L CB -0.330 41.251 42.059 -0.797 0.000 0.904 161 L HN 0.681 nan 8.230 nan 0.000 0.437 162 F N -0.457 119.434 119.950 -0.098 0.000 2.750 162 F HA 0.280 4.806 4.527 -0.001 0.000 0.297 162 F C 0.565 176.171 175.800 -0.323 0.000 1.138 162 F CA -0.210 57.617 58.000 -0.288 0.000 1.346 162 F CB -0.018 38.673 39.000 -0.516 0.000 0.965 162 F HN -0.188 nan 8.300 nan 0.000 0.514 163 K N -0.029 120.332 120.400 -0.066 0.000 2.426 163 K HA 0.578 4.897 4.320 -0.001 0.000 0.251 163 K C -0.214 176.374 176.600 -0.020 0.000 0.941 163 K CA -0.716 55.545 56.287 -0.043 0.000 0.808 163 K CB 2.411 34.923 32.500 0.019 0.000 1.265 163 K HN 0.054 nan 8.250 nan 0.000 0.432 164 T N -0.846 113.692 114.554 -0.027 0.000 2.912 164 T HA 0.579 4.929 4.350 -0.001 0.000 0.288 164 T C -0.595 174.053 174.700 -0.086 0.000 1.030 164 T CA -0.989 61.113 62.100 0.003 0.000 1.020 164 T CB 1.882 70.794 68.868 0.074 0.000 1.056 164 T HN 0.577 nan 8.240 nan 0.000 0.480 165 R N 0.525 120.976 120.500 -0.081 0.000 2.561 165 R HA 0.589 4.929 4.340 -0.001 0.000 0.297 165 R C -0.872 175.401 176.300 -0.044 0.000 0.969 165 R CA -0.803 55.226 56.100 -0.118 0.000 0.879 165 R CB 1.521 31.748 30.300 -0.121 0.000 1.178 165 R HN 0.946 nan 8.270 nan 0.000 0.445 166 C N 4.010 123.294 119.300 -0.027 0.000 2.499 166 C HA 0.206 4.665 4.460 -0.001 0.000 0.386 166 C C 1.944 176.947 174.990 0.023 0.000 1.293 166 C CA 0.044 59.074 59.018 0.021 0.000 1.884 166 C CB 0.228 27.979 27.740 0.017 0.000 2.509 166 C HN 0.986 nan 8.230 nan 0.000 0.566 167 T N 2.216 116.811 114.554 0.069 0.000 3.072 167 T HA -0.041 4.308 4.350 -0.001 0.000 0.266 167 T C 1.456 176.196 174.700 0.067 0.000 1.127 167 T CA 1.449 63.596 62.100 0.079 0.000 1.107 167 T CB -0.037 68.934 68.868 0.171 0.000 0.910 167 T HN 0.657 nan 8.240 nan 0.000 0.513 168 S N 0.944 116.678 115.700 0.057 0.000 2.433 168 S HA 0.063 4.532 4.470 -0.001 0.000 0.216 168 S C 2.253 176.868 174.600 0.025 0.000 1.031 168 S CA 0.582 58.808 58.200 0.043 0.000 0.931 168 S CB -0.294 62.933 63.200 0.045 0.000 0.875 168 S HN 0.893 nan 8.310 nan 0.000 0.553 169 C N 0.980 120.289 119.300 0.015 0.000 2.799 169 C HA 0.646 5.105 4.460 -0.001 0.000 0.267 169 C C 1.877 176.862 174.990 -0.009 0.000 1.257 169 C CA -0.144 58.876 59.018 0.004 0.000 1.702 169 C CB -0.674 27.067 27.740 0.001 0.000 1.934 169 C HN 0.698 nan 8.230 nan 0.000 0.594 170 G N 1.034 109.826 108.800 -0.014 0.000 2.184 170 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.264 170 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.264 170 G C 0.089 174.951 174.900 -0.063 0.000 0.975 170 G CA 0.333 45.412 45.100 -0.035 0.000 0.642 170 G HN 0.803 nan 8.290 nan 0.000 0.536 171 V N 0.715 120.596 119.914 -0.055 0.000 2.617 171 V HA 0.282 4.401 4.120 -0.001 0.000 0.304 171 V C 1.017 177.038 176.094 -0.122 0.000 1.040 171 V CA 0.355 62.611 62.300 -0.072 0.000 1.149 171 V CB 1.512 33.307 31.823 -0.045 0.000 0.914 171 V HN 0.299 nan 8.190 nan 0.000 0.487 172 V N 5.355 125.164 119.914 -0.175 0.000 2.398 172 V HA 0.823 4.942 4.120 -0.001 0.000 0.286 172 V C 0.304 176.292 176.094 -0.175 0.000 1.026 172 V CA -0.112 62.016 62.300 -0.286 0.000 0.868 172 V CB 1.339 32.852 31.823 -0.516 0.000 0.982 172 V HN 1.052 nan 8.190 nan 0.000 0.443 173 A N 3.998 126.733 122.820 -0.142 0.000 2.498 173 A HA 0.771 5.091 4.320 -0.001 0.000 0.298 173 A C -0.582 176.964 177.584 -0.064 0.000 1.075 173 A CA -0.820 51.173 52.037 -0.075 0.000 0.714 173 A CB 1.242 20.216 19.000 -0.044 0.000 1.299 173 A HN 0.784 nan 8.150 nan 0.000 0.407 174 E N 1.390 121.569 120.200 -0.035 0.000 2.354 174 E HA 0.289 4.638 4.350 -0.001 0.000 0.269 174 E C -0.786 175.772 176.600 -0.069 0.000 1.036 174 E CA -0.369 55.990 56.400 -0.067 0.000 0.876 174 E CB 0.824 30.548 29.700 0.040 0.000 1.009 174 E HN 0.443 nan 8.360 nan 0.000 0.416 175 N N 2.506 121.093 118.700 -0.188 0.000 2.594 175 N HA 0.089 4.828 4.740 -0.001 0.000 0.280 175 N C -1.442 174.006 175.510 -0.104 0.000 1.156 175 N CA -0.188 52.818 53.050 -0.073 0.000 0.831 175 N CB 0.577 39.066 38.487 0.002 0.000 1.379 175 N HN 0.444 nan 8.380 nan 0.000 0.536 176 Y N 0.882 121.267 120.300 0.142 0.000 2.507 176 Y HA 0.296 4.845 4.550 -0.001 0.000 0.254 176 Y C 0.829 176.794 175.900 0.108 0.000 1.171 176 Y CA -0.223 57.951 58.100 0.122 0.000 1.238 176 Y CB 0.516 38.951 38.460 -0.041 0.000 1.148 176 Y HN 0.124 nan 8.280 nan 0.000 0.525 177 K N 1.647 122.173 120.400 0.209 0.000 2.472 177 K HA 0.066 4.385 4.320 -0.001 0.000 0.280 177 K C 0.229 176.929 176.600 0.167 0.000 1.028 177 K CA 0.240 56.615 56.287 0.147 0.000 1.045 177 K CB 0.708 33.263 32.500 0.091 0.000 0.902 177 K HN 0.040 nan 8.250 nan 0.000 0.478 178 S N 5.216 121.004 115.700 0.146 0.000 2.667 178 S HA 0.375 4.844 4.470 -0.001 0.000 0.304 178 S C -2.144 172.539 174.600 0.139 0.000 1.135 178 S CA -1.400 56.899 58.200 0.165 0.000 1.125 178 S CB 0.623 63.905 63.200 0.136 0.000 0.996 178 S HN 0.376 nan 8.310 nan 0.000 0.474 179 P HA 0.357 nan 4.420 nan 0.000 0.278 179 P C 1.034 178.399 177.300 0.109 0.000 1.258 179 P CA -0.818 62.415 63.100 0.222 0.000 0.811 179 P CB 0.779 32.559 31.700 0.134 0.000 1.063 180 I N -0.173 120.456 120.570 0.098 0.000 2.439 180 I HA -0.076 4.093 4.170 -0.001 0.000 0.251 180 I C 0.410 176.459 176.117 -0.113 0.000 1.139 180 I CA 0.936 62.228 61.300 -0.013 0.000 1.438 180 I CB 0.062 38.017 38.000 -0.075 0.000 1.085 180 I HN 0.468 nan 8.210 nan 0.000 0.427 181 C N -3.155 116.054 119.300 -0.151 0.000 2.994 181 C HA 0.540 4.999 4.460 -0.001 0.000 0.305 181 C C -1.506 173.422 174.990 -0.103 0.000 1.251 181 C CA -1.643 57.295 59.018 -0.134 0.000 1.478 181 C CB 0.745 28.372 27.740 -0.189 0.000 1.922 181 C HN -0.003 nan 8.230 nan 0.000 0.472 182 P HA -0.126 nan 4.420 nan 0.000 0.216 182 P C 1.795 179.065 177.300 -0.050 0.000 1.154 182 P CA 3.222 66.298 63.100 -0.040 0.000 0.865 182 P CB -0.076 31.608 31.700 -0.027 0.000 0.789 183 A N -0.805 121.978 122.820 -0.062 0.000 1.986 183 A HA -0.178 4.141 4.320 -0.001 0.000 0.220 183 A C 2.078 179.619 177.584 -0.073 0.000 1.171 183 A CA 1.482 53.487 52.037 -0.053 0.000 0.640 183 A CB -1.661 17.309 19.000 -0.049 0.000 0.811 183 A HN 0.180 nan 8.150 nan 0.000 0.451 184 L N -0.095 121.036 121.223 -0.155 0.000 2.599 184 L HA 0.036 4.375 4.340 -0.001 0.000 0.230 184 L C 1.263 177.970 176.870 -0.272 0.000 1.141 184 L CA -0.063 54.598 54.840 -0.298 0.000 0.877 184 L CB -0.165 41.549 42.059 -0.574 0.000 1.009 184 L HN 0.315 nan 8.230 nan 0.000 0.447 185 S N 0.498 116.140 115.700 -0.097 0.000 2.546 185 S HA 0.204 4.673 4.470 -0.001 0.000 0.290 185 S C 1.356 175.999 174.600 0.071 0.000 1.262 185 S CA 0.571 58.780 58.200 0.016 0.000 1.083 185 S CB 0.081 63.296 63.200 0.025 0.000 0.859 185 S HN 0.646 nan 8.310 nan 0.000 0.495 186 G N 3.943 112.838 108.800 0.159 0.000 2.168 186 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.257 186 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.257 186 G C 0.164 175.180 174.900 0.193 0.000 0.997 186 G CA 0.533 45.736 45.100 0.172 0.000 0.708 186 G HN 0.638 nan 8.290 nan 0.000 0.520 187 K N -0.769 119.766 120.400 0.224 0.000 2.419 187 K HA 0.736 5.055 4.320 -0.001 0.000 0.246 187 K C 1.521 178.404 176.600 0.472 0.000 1.037 187 K CA -0.148 56.297 56.287 0.264 0.000 0.982 187 K CB 0.201 32.807 32.500 0.176 0.000 1.283 187 K HN 1.153 nan 8.250 nan 0.000 0.500 188 G N -0.630 108.482 108.800 0.519 0.000 2.179 188 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.260 188 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.260 188 G C 0.326 175.583 174.900 0.596 0.000 0.977 188 G CA 0.394 45.937 45.100 0.738 0.000 0.641 188 G HN 0.788 nan 8.290 nan 0.000 0.533 189 A N 0.834 123.840 122.820 0.310 0.000 2.567 189 A HA 0.515 4.834 4.320 -0.001 0.000 0.240 189 A C -0.038 177.449 177.584 -0.161 0.000 1.053 189 A CA 0.316 52.429 52.037 0.126 0.000 0.755 189 A CB 0.499 19.543 19.000 0.074 0.000 0.978 189 A HN 0.241 nan 8.150 nan 0.000 0.507 190 P HA 0.083 nan 4.420 nan 0.000 0.251 190 P C -0.131 176.884 177.300 -0.475 0.000 1.223 190 P CA 0.150 62.851 63.100 -0.665 0.000 0.796 190 P CB 0.145 31.498 31.700 -0.578 0.000 1.068 191 E N 2.289 122.319 120.200 -0.284 0.000 2.465 191 E HA 0.073 4.422 4.350 -0.001 0.000 0.260 191 E C -2.158 174.276 176.600 -0.278 0.000 0.980 191 E CA -1.266 55.006 56.400 -0.213 0.000 0.927 191 E CB -0.891 28.730 29.700 -0.131 0.000 0.934 191 E HN 0.265 nan 8.360 nan 0.000 0.459 192 P HA 0.070 nan 4.420 nan 0.000 0.268 192 P C 0.642 177.805 177.300 -0.228 0.000 1.204 192 P CA 0.684 63.611 63.100 -0.288 0.000 0.768 192 P CB 0.795 32.349 31.700 -0.244 0.000 0.842 193 G N 1.401 110.055 108.800 -0.243 0.000 2.175 193 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.244 193 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.244 193 G C 0.222 175.044 174.900 -0.130 0.000 0.982 193 G CA -0.043 44.958 45.100 -0.165 0.000 0.641 193 G HN 0.592 nan 8.290 nan 0.000 0.527 194 T N 2.304 116.761 114.554 -0.162 0.000 2.799 194 T HA 0.428 4.778 4.350 -0.001 0.000 0.296 194 T C 0.813 175.472 174.700 -0.069 0.000 0.947 194 T CA 0.580 62.613 62.100 -0.113 0.000 1.141 194 T CB 1.052 69.829 68.868 -0.152 0.000 0.891 194 T HN 0.758 nan 8.240 nan 0.000 0.533 195 Q N 2.853 122.642 119.800 -0.017 0.000 2.394 195 Q HA 0.169 4.509 4.340 -0.001 0.000 0.248 195 Q C -0.756 175.284 176.000 0.066 0.000 0.992 195 Q CA -0.835 54.983 55.803 0.025 0.000 0.888 195 Q CB 0.537 29.290 28.738 0.025 0.000 1.257 195 Q HN 0.377 nan 8.270 nan 0.000 0.462 196 D N 1.279 121.744 120.400 0.107 0.000 2.506 196 D HA 0.026 4.665 4.640 -0.001 0.000 0.234 196 D C 0.595 176.965 176.300 0.117 0.000 1.143 196 D CA 0.744 54.828 54.000 0.141 0.000 0.871 196 D CB 1.040 41.920 40.800 0.134 0.000 1.190 196 D HN 0.726 nan 8.370 nan 0.000 0.459 197 A N 1.724 124.629 122.820 0.142 0.000 2.119 197 A HA -0.056 4.263 4.320 -0.001 0.000 0.217 197 A C 0.938 178.573 177.584 0.085 0.000 1.153 197 A CA 0.492 52.597 52.037 0.113 0.000 0.692 197 A CB -0.205 18.875 19.000 0.133 0.000 0.799 197 A HN 0.515 nan 8.150 nan 0.000 0.458 198 S N -0.707 115.046 115.700 0.089 0.000 3.336 198 S HA -0.168 4.301 4.470 -0.001 0.000 0.362 198 S C -0.015 174.615 174.600 0.049 0.000 0.941 198 S CA 0.722 58.960 58.200 0.064 0.000 1.297 198 S CB -1.617 61.613 63.200 0.050 0.000 0.915 198 S HN 0.497 nan 8.310 nan 0.000 0.527 199 I N 3.312 123.916 120.570 0.055 0.000 2.371 199 I HA 0.253 4.422 4.170 -0.001 0.000 0.290 199 I C -1.411 174.721 176.117 0.026 0.000 1.028 199 I CA -2.246 59.076 61.300 0.036 0.000 1.345 199 I CB 0.695 38.716 38.000 0.034 0.000 1.407 199 I HN 0.125 nan 8.210 nan 0.000 0.501 200 P HA -0.029 nan 4.420 nan 0.000 0.269 200 P C 1.024 178.329 177.300 0.008 0.000 1.209 200 P CA -0.216 62.889 63.100 0.009 0.000 0.776 200 P CB 0.905 32.608 31.700 0.005 0.000 0.876 201 V N 0.507 120.425 119.914 0.007 0.000 2.546 201 V HA -0.250 3.869 4.120 -0.001 0.000 0.254 201 V C 1.693 177.795 176.094 0.014 0.000 1.076 201 V CA 1.808 64.116 62.300 0.012 0.000 1.087 201 V CB -1.616 30.210 31.823 0.005 0.000 0.674 201 V HN 0.378 nan 8.190 nan 0.000 0.470 202 E N 0.594 120.797 120.200 0.006 0.000 2.358 202 E HA 0.005 4.354 4.350 -0.001 0.000 0.195 202 E C 1.920 178.514 176.600 -0.009 0.000 1.010 202 E CA 0.775 57.178 56.400 0.003 0.000 0.856 202 E CB -0.152 29.550 29.700 0.004 0.000 0.795 202 E HN 0.690 nan 8.360 nan 0.000 0.504 203 K N -0.063 120.328 120.400 -0.016 0.000 2.358 203 K HA 0.209 4.528 4.320 -0.001 0.000 0.197 203 K C 0.138 176.698 176.600 -0.067 0.000 1.025 203 K CA -0.109 56.158 56.287 -0.034 0.000 1.104 203 K CB 0.609 33.095 32.500 -0.024 0.000 0.855 203 K HN 0.051 nan 8.250 nan 0.000 0.531 204 L N 2.009 123.192 121.223 -0.066 0.000 2.475 204 L HA 0.200 4.539 4.340 -0.001 0.000 0.253 204 L C -2.153 174.595 176.870 -0.204 0.000 1.198 204 L CA -2.262 52.486 54.840 -0.153 0.000 0.814 204 L CB -0.022 42.012 42.059 -0.042 0.000 1.134 204 L HN -0.217 nan 8.230 nan 0.000 0.478 205 P HA 0.060 nan 4.420 nan 0.000 0.262 205 P C -0.989 176.263 177.300 -0.081 0.000 1.199 205 P CA 0.264 63.182 63.100 -0.303 0.000 0.763 205 P CB 0.364 31.729 31.700 -0.560 0.000 0.790 206 R N 2.239 122.712 120.500 -0.046 0.000 2.732 206 R HA 0.346 4.685 4.340 -0.001 0.000 0.278 206 R C -0.273 176.033 176.300 0.010 0.000 0.976 206 R CA -0.801 55.303 56.100 0.006 0.000 0.963 206 R CB 1.466 31.765 30.300 -0.002 0.000 1.150 206 R HN 0.476 nan 8.270 nan 0.000 0.478 207 C N 1.855 121.172 119.300 0.028 0.000 2.648 207 C HA 0.101 4.560 4.460 -0.001 0.000 0.419 207 C C 1.261 176.256 174.990 0.009 0.000 1.352 207 C CA 0.080 59.109 59.018 0.020 0.000 1.816 207 C CB -0.533 27.222 27.740 0.025 0.000 2.598 207 C HN 0.768 nan 8.230 nan 0.000 0.598 208 E N 1.746 121.948 120.200 0.003 0.000 2.463 208 E HA 0.049 4.398 4.350 -0.001 0.000 0.193 208 E C 0.462 177.063 176.600 0.001 0.000 1.041 208 E CA -0.054 56.346 56.400 0.001 0.000 0.879 208 E CB 0.254 29.953 29.700 -0.002 0.000 0.997 208 E HN 0.721 nan 8.360 nan 0.000 0.478 209 E N 0.796 120.997 120.200 0.001 0.000 2.418 209 E HA 0.107 4.456 4.350 -0.001 0.000 0.261 209 E C -0.122 176.479 176.600 0.002 0.000 1.070 209 E CA -0.080 56.320 56.400 0.000 0.000 0.931 209 E CB 0.644 30.342 29.700 -0.002 0.000 0.954 209 E HN 0.103 nan 8.360 nan 0.000 0.439 210 A N 1.060 123.880 122.820 0.001 0.000 2.515 210 A HA 0.380 4.699 4.320 -0.001 0.000 0.263 210 A C 1.200 178.786 177.584 0.003 0.000 1.096 210 A CA 0.672 52.710 52.037 0.002 0.000 0.769 210 A CB -0.640 18.360 19.000 0.001 0.000 1.040 210 A HN 0.754 nan 8.150 nan 0.000 0.505 211 G N 0.843 109.646 108.800 0.004 0.000 2.160 211 G HA2 -0.330 3.630 3.960 -0.001 0.000 0.251 211 G HA3 -0.330 3.630 3.960 -0.001 0.000 0.251 211 G C 0.892 175.797 174.900 0.008 0.000 1.008 211 G CA 0.801 45.904 45.100 0.006 0.000 0.724 211 G HN 1.412 nan 8.290 nan 0.000 0.514 212 C N -1.397 117.908 119.300 0.009 0.000 3.370 212 C HA 0.617 5.076 4.460 -0.001 0.000 0.266 212 C C 2.767 177.767 174.990 0.017 0.000 1.700 212 C CA 2.263 61.289 59.018 0.013 0.000 1.602 212 C CB -0.506 27.242 27.740 0.012 0.000 1.778 212 C HN 2.320 nan 8.230 nan 0.000 0.728 213 G N 0.367 109.177 108.800 0.017 0.000 2.155 213 G HA2 -0.063 3.896 3.960 -0.001 0.000 0.257 213 G HA3 -0.063 3.896 3.960 -0.001 0.000 0.257 213 G C 0.511 175.430 174.900 0.032 0.000 0.983 213 G CA 0.673 45.785 45.100 0.020 0.000 0.676 213 G HN 1.173 nan 8.290 nan 0.000 0.528 214 G N -0.900 107.924 108.800 0.040 0.000 2.699 214 G HA2 0.515 4.474 3.960 -0.001 0.000 0.246 214 G HA3 0.515 4.474 3.960 -0.001 0.000 0.246 214 G C 0.191 175.142 174.900 0.086 0.000 1.219 214 G CA 0.057 45.193 45.100 0.060 0.000 0.866 214 G HN 1.135 nan 8.290 nan 0.000 0.572 215 L N 0.280 121.580 121.223 0.128 0.000 2.290 215 L HA 0.451 4.791 4.340 -0.001 0.000 0.284 215 L C 0.112 177.143 176.870 0.268 0.000 1.078 215 L CA -0.324 54.637 54.840 0.201 0.000 0.815 215 L CB 0.633 42.836 42.059 0.241 0.000 1.162 215 L HN 0.339 nan 8.230 nan 0.000 0.435 216 L N 5.720 127.123 121.223 0.301 0.000 2.395 216 L HA 0.524 4.863 4.340 -0.001 0.000 0.269 216 L C 0.338 177.553 176.870 0.574 0.000 1.133 216 L CA -0.568 54.471 54.840 0.332 0.000 0.812 216 L CB 0.768 42.987 42.059 0.266 0.000 1.125 216 L HN 0.734 nan 8.230 nan 0.000 0.452 217 R N 2.297 122.919 120.500 0.203 0.000 2.873 217 R HA 0.656 4.995 4.340 -0.001 0.000 0.264 217 R C -2.834 173.284 176.300 -0.304 0.000 1.026 217 R CA -2.132 53.817 56.100 -0.251 0.000 1.002 217 R CB 0.979 30.823 30.300 -0.761 0.000 1.174 217 R HN 0.222 nan 8.270 nan 0.000 0.488 218 P HA -0.032 nan 4.420 nan 0.000 0.268 218 P C -0.969 175.978 177.300 -0.589 0.000 1.205 218 P CA 0.050 62.767 63.100 -0.637 0.000 0.771 218 P CB 0.436 31.474 31.700 -1.104 0.000 0.858 219 H N 3.300 122.103 119.070 -0.444 0.000 2.820 219 H HA 0.399 4.954 4.556 -0.001 0.000 0.248 219 H C -0.321 174.775 175.328 -0.387 0.000 1.714 219 H CA -0.438 55.373 56.048 -0.395 0.000 1.334 219 H CB -1.015 28.605 29.762 -0.236 0.000 1.693 219 H HN 0.131 nan 8.280 nan 0.000 0.548 220 V N 1.076 120.594 119.914 -0.660 0.000 3.040 220 V HA 0.541 4.661 4.120 -0.001 0.000 0.312 220 V C -0.583 175.131 176.094 -0.634 0.000 1.115 220 V CA -1.168 60.807 62.300 -0.542 0.000 0.998 220 V CB 1.902 33.498 31.823 -0.378 0.000 1.042 220 V HN 0.133 nan 8.190 nan 0.000 0.433 221 V N 2.972 122.645 119.914 -0.401 0.000 2.432 221 V HA 0.303 4.422 4.120 -0.001 0.000 0.271 221 V C -0.234 175.722 176.094 -0.230 0.000 1.046 221 V CA -0.150 61.946 62.300 -0.340 0.000 0.945 221 V CB 0.685 32.359 31.823 -0.248 0.000 0.992 221 V HN 0.834 nan 8.190 nan 0.000 0.471 222 W N 3.166 124.334 121.300 -0.221 0.000 2.332 222 W HA 0.533 5.192 4.660 -0.001 0.000 0.351 222 W C 0.212 176.623 176.519 -0.179 0.000 1.195 222 W CA -1.974 55.272 57.345 -0.166 0.000 1.334 222 W CB 0.430 29.843 29.460 -0.079 0.000 1.206 222 W HN 0.394 nan 8.180 nan 0.000 0.637 223 F N 1.189 121.228 119.950 0.147 0.000 2.629 223 F HA 0.250 4.776 4.527 -0.001 0.000 0.369 223 F C 1.611 177.441 175.800 0.050 0.000 1.125 223 F CA 2.087 60.111 58.000 0.040 0.000 1.330 223 F CB -0.243 38.756 39.000 -0.002 0.000 1.071 223 F HN 0.641 nan 8.300 nan 0.000 0.595 224 G N 1.292 110.215 108.800 0.206 0.000 2.148 224 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.254 224 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.254 224 G C -0.131 174.826 174.900 0.095 0.000 0.981 224 G CA 0.123 45.296 45.100 0.122 0.000 0.670 224 G HN 0.630 nan 8.290 nan 0.000 0.528 225 E N -0.449 119.795 120.200 0.074 0.000 2.416 225 E HA 0.541 4.890 4.350 -0.001 0.000 0.273 225 E C -0.645 175.944 176.600 -0.017 0.000 0.935 225 E CA -1.072 55.343 56.400 0.026 0.000 0.784 225 E CB 1.305 31.012 29.700 0.013 0.000 1.301 225 E HN 0.191 nan 8.360 nan 0.000 0.454 226 N N 0.538 119.224 118.700 -0.024 0.000 2.453 226 N HA 0.357 5.097 4.740 -0.001 0.000 0.290 226 N C -0.837 174.657 175.510 -0.027 0.000 1.250 226 N CA -0.768 52.270 53.050 -0.020 0.000 0.815 226 N CB 1.079 39.570 38.487 0.005 0.000 1.381 226 N HN 0.174 nan 8.380 nan 0.000 0.510 227 L N 1.280 122.507 121.223 0.007 0.000 2.543 227 L HA -0.058 4.281 4.340 -0.001 0.000 0.285 227 L C 0.972 177.844 176.870 0.003 0.000 1.236 227 L CA 0.529 55.384 54.840 0.024 0.000 0.871 227 L CB -0.211 41.896 42.059 0.080 0.000 1.121 227 L HN 0.457 nan 8.230 nan 0.000 0.501 228 D N 5.760 126.152 120.400 -0.015 0.000 2.472 228 D HA -0.033 4.606 4.640 -0.001 0.000 0.248 228 D C -1.498 174.804 176.300 0.004 0.000 1.174 228 D CA -1.192 52.800 54.000 -0.013 0.000 0.883 228 D CB 1.134 41.922 40.800 -0.020 0.000 1.149 228 D HN 0.316 nan 8.370 nan 0.000 0.488 229 P HA -0.155 nan 4.420 nan 0.000 0.218 229 P C 1.033 178.333 177.300 0.000 0.000 1.148 229 P CA 1.076 64.181 63.100 0.009 0.000 0.822 229 P CB 0.134 31.839 31.700 0.008 0.000 0.784 230 A N 0.363 123.181 122.820 -0.003 0.000 1.902 230 A HA -0.157 4.162 4.320 -0.001 0.000 0.217 230 A C 2.377 179.951 177.584 -0.016 0.000 1.181 230 A CA 1.434 53.466 52.037 -0.009 0.000 0.623 230 A CB -1.505 17.492 19.000 -0.005 0.000 0.818 230 A HN 0.119 nan 8.150 nan 0.000 0.443 231 I N -0.468 120.094 120.570 -0.012 0.000 2.208 231 I HA -0.245 3.924 4.170 -0.001 0.000 0.245 231 I C 2.466 178.562 176.117 -0.036 0.000 1.097 231 I CA 1.031 62.319 61.300 -0.021 0.000 1.363 231 I CB -0.358 37.635 38.000 -0.012 0.000 1.051 231 I HN 0.307 nan 8.210 nan 0.000 0.413 232 L N 0.689 121.904 121.223 -0.013 0.000 2.083 232 L HA -0.230 4.109 4.340 -0.001 0.000 0.209 232 L C 2.482 179.317 176.870 -0.059 0.000 1.083 232 L CA 1.844 56.674 54.840 -0.017 0.000 0.752 232 L CB -0.485 41.595 42.059 0.036 0.000 0.899 232 L HN 0.357 nan 8.230 nan 0.000 0.433 233 E N -0.610 119.562 120.200 -0.045 0.000 2.077 233 E HA -0.228 4.121 4.350 -0.001 0.000 0.193 233 E C 1.995 178.543 176.600 -0.088 0.000 0.989 233 E CA 0.998 57.363 56.400 -0.057 0.000 0.800 233 E CB 0.152 29.830 29.700 -0.036 0.000 0.746 233 E HN 0.418 nan 8.360 nan 0.000 0.452 234 E N 0.290 120.439 120.200 -0.086 0.000 2.072 234 E HA -0.133 4.217 4.350 -0.001 0.000 0.191 234 E C 2.323 178.833 176.600 -0.151 0.000 0.985 234 E CA 0.586 56.925 56.400 -0.101 0.000 0.801 234 E CB -0.255 29.401 29.700 -0.074 0.000 0.750 234 E HN 0.121 nan 8.360 nan 0.000 0.452 235 V N 2.417 122.217 119.914 -0.191 0.000 2.287 235 V HA -0.258 3.861 4.120 -0.001 0.000 0.248 235 V C 1.879 177.774 176.094 -0.333 0.000 1.053 235 V CA 2.127 64.233 62.300 -0.324 0.000 1.027 235 V CB -0.480 31.045 31.823 -0.497 0.000 0.646 235 V HN 0.145 nan 8.190 nan 0.000 0.447 236 D N -0.446 119.800 120.400 -0.258 0.000 2.144 236 D HA -0.137 4.502 4.640 -0.001 0.000 0.199 236 D C 2.391 178.563 176.300 -0.213 0.000 0.984 236 D CA 1.067 54.942 54.000 -0.209 0.000 0.834 236 D CB -0.240 40.484 40.800 -0.126 0.000 0.955 236 D HN 0.398 nan 8.370 nan 0.000 0.465 237 R N 0.596 120.957 120.500 -0.231 0.000 2.081 237 R HA -0.100 4.239 4.340 -0.001 0.000 0.235 237 R C 2.142 178.174 176.300 -0.448 0.000 1.131 237 R CA 0.915 56.794 56.100 -0.369 0.000 0.960 237 R CB 0.004 30.123 30.300 -0.301 0.000 0.856 237 R HN 0.151 nan 8.270 nan 0.000 0.436 238 E N 0.856 120.898 120.200 -0.264 0.000 2.051 238 E HA -0.178 4.171 4.350 -0.001 0.000 0.192 238 E C 2.136 178.563 176.600 -0.288 0.000 0.991 238 E CA 1.082 57.365 56.400 -0.194 0.000 0.799 238 E CB -0.239 29.397 29.700 -0.107 0.000 0.748 238 E HN 0.370 nan 8.360 nan 0.000 0.449 239 L N 0.332 121.400 121.223 -0.258 0.000 2.131 239 L HA -0.111 4.229 4.340 -0.001 0.000 0.210 239 L C 2.401 179.182 176.870 -0.148 0.000 1.092 239 L CA 1.059 55.773 54.840 -0.210 0.000 0.759 239 L CB -0.453 41.480 42.059 -0.209 0.000 0.903 239 L HN 0.059 nan 8.230 nan 0.000 0.435 240 A N -1.437 121.305 122.820 -0.130 0.000 2.067 240 A HA -0.119 4.200 4.320 -0.001 0.000 0.217 240 A C 1.727 179.404 177.584 0.155 0.000 1.156 240 A CA 0.850 52.893 52.037 0.010 0.000 0.683 240 A CB -0.557 18.468 19.000 0.042 0.000 0.808 240 A HN 0.525 nan 8.150 nan 0.000 0.455 241 H N -1.803 117.168 119.070 -0.164 0.000 2.652 241 H HA 0.133 4.688 4.556 -0.001 0.000 0.274 241 H C 0.688 175.823 175.328 -0.321 0.000 1.021 241 H CA -0.208 55.754 56.048 -0.143 0.000 1.187 241 H CB 0.289 30.057 29.762 0.010 0.000 1.505 241 H HN 0.661 nan 8.280 nan 0.000 0.530 242 C N 1.409 120.502 119.300 -0.345 0.000 2.459 242 C HA 0.212 4.671 4.460 -0.001 0.000 0.374 242 C C 1.269 176.193 174.990 -0.111 0.000 1.241 242 C CA -0.460 58.317 59.018 -0.402 0.000 2.352 242 C CB 1.341 28.851 27.740 -0.385 0.000 2.490 242 C HN 0.539 nan 8.230 nan 0.000 0.583 243 D N 0.168 120.554 120.400 -0.023 0.000 2.500 243 D HA 0.330 4.969 4.640 -0.001 0.000 0.217 243 D C -0.258 176.049 176.300 0.012 0.000 1.159 243 D CA 0.035 54.041 54.000 0.010 0.000 0.828 243 D CB -0.001 40.826 40.800 0.045 0.000 1.039 243 D HN 0.520 nan 8.370 nan 0.000 0.512 244 L N 0.175 121.418 121.223 0.033 0.000 2.513 244 L HA 0.530 4.869 4.340 -0.001 0.000 0.261 244 L C -2.136 174.781 176.870 0.079 0.000 0.945 244 L CA -0.822 54.054 54.840 0.059 0.000 0.848 244 L CB 2.154 44.281 42.059 0.113 0.000 1.334 244 L HN 0.169 nan 8.230 nan 0.000 0.407 245 C N 5.048 124.398 119.300 0.085 0.000 2.498 245 C HA 0.876 5.335 4.460 -0.001 0.000 0.316 245 C C -1.366 173.683 174.990 0.099 0.000 1.209 245 C CA -0.608 58.443 59.018 0.055 0.000 1.518 245 C CB 0.938 28.668 27.740 -0.017 0.000 2.147 245 C HN 0.743 nan 8.230 nan 0.000 0.483 246 L N 5.509 126.785 121.223 0.088 0.000 2.346 246 L HA 0.662 5.001 4.340 -0.001 0.000 0.276 246 L C -0.323 176.568 176.870 0.036 0.000 1.006 246 L CA -0.277 54.637 54.840 0.123 0.000 0.817 246 L CB 1.978 44.102 42.059 0.108 0.000 1.272 246 L HN 0.524 nan 8.230 nan 0.000 0.421 247 V N 3.443 123.376 119.914 0.033 0.000 2.326 247 V HA 0.560 4.679 4.120 -0.001 0.000 0.281 247 V C -0.311 175.855 176.094 0.120 0.000 1.015 247 V CA -0.845 61.459 62.300 0.008 0.000 0.823 247 V CB 1.561 33.309 31.823 -0.125 0.000 1.009 247 V HN 0.503 nan 8.190 nan 0.000 0.436 248 V N 1.742 121.711 119.914 0.092 0.000 2.409 248 V HA 0.937 5.057 4.120 -0.001 0.000 0.291 248 V C 0.810 176.959 176.094 0.090 0.000 1.020 248 V CA 0.152 62.511 62.300 0.098 0.000 0.848 248 V CB 0.879 32.685 31.823 -0.028 0.000 0.990 248 V HN 1.443 nan 8.190 nan 0.000 0.430 249 G N 2.834 111.699 108.800 0.107 0.000 2.305 249 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.287 249 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.287 249 G C 0.225 175.193 174.900 0.113 0.000 1.036 249 G CA 0.771 45.929 45.100 0.096 0.000 0.887 249 G HN 1.663 nan 8.290 nan 0.000 0.505 250 T N -1.391 113.235 114.554 0.119 0.000 2.876 250 T HA 0.624 4.973 4.350 -0.001 0.000 0.289 250 T C 1.662 176.433 174.700 0.118 0.000 1.014 250 T CA 0.693 62.861 62.100 0.115 0.000 0.986 250 T CB 1.247 70.166 68.868 0.086 0.000 1.021 250 T HN 0.948 nan 8.240 nan 0.000 0.458 251 S N 2.572 118.338 115.700 0.110 0.000 2.474 251 S HA -0.000 4.469 4.470 -0.001 0.000 0.235 251 S C 1.146 175.795 174.600 0.082 0.000 0.997 251 S CA 0.746 59.005 58.200 0.099 0.000 0.949 251 S CB -0.541 62.719 63.200 0.099 0.000 0.766 251 S HN 1.033 nan 8.310 nan 0.000 0.517 252 S N -0.201 115.541 115.700 0.070 0.000 3.521 252 S HA -0.134 4.335 4.470 -0.001 0.000 0.362 252 S C 0.807 175.421 174.600 0.024 0.000 1.044 252 S CA 0.717 58.942 58.200 0.042 0.000 1.091 252 S CB -2.186 61.072 63.200 0.097 0.000 0.908 252 S HN 1.202 nan 8.310 nan 0.000 0.473 253 V N -4.198 115.741 119.914 0.041 0.000 3.455 253 V HA 0.393 4.512 4.120 -0.001 0.000 0.250 253 V C 0.676 176.849 176.094 0.131 0.000 1.230 253 V CA 0.182 62.532 62.300 0.084 0.000 1.105 253 V CB 0.570 32.442 31.823 0.082 0.000 0.850 253 V HN 0.252 nan 8.190 nan 0.000 0.461 254 V N 2.253 122.206 119.914 0.065 0.000 2.385 254 V HA 0.412 4.531 4.120 -0.001 0.000 0.269 254 V C -0.128 176.000 176.094 0.057 0.000 1.043 254 V CA -0.524 61.824 62.300 0.080 0.000 0.906 254 V CB 0.116 31.939 31.823 0.000 0.000 0.995 254 V HN 0.401 nan 8.190 nan 0.000 0.467 255 Y N 7.145 127.397 120.300 -0.080 0.000 2.314 255 Y HA 0.295 4.844 4.550 -0.001 0.000 0.334 255 Y C -0.531 175.307 175.900 -0.103 0.000 1.266 255 Y CA -1.651 56.385 58.100 -0.107 0.000 1.391 255 Y CB 0.467 38.890 38.460 -0.063 0.000 1.306 255 Y HN 0.474 nan 8.280 nan 0.000 0.558 256 P HA 0.096 nan 4.420 nan 0.000 0.245 256 P C 0.770 177.605 177.300 -0.776 0.000 1.203 256 P CA 0.907 63.889 63.100 -0.197 0.000 0.792 256 P CB 0.177 31.881 31.700 0.007 0.000 0.997 257 A N 0.813 123.071 122.820 -0.937 0.000 1.972 257 A HA 0.148 4.467 4.320 -0.001 0.000 0.219 257 A C 1.580 178.591 177.584 -0.956 0.000 1.169 257 A CA 1.028 52.089 52.037 -1.627 0.000 0.635 257 A CB -1.212 17.337 19.000 -0.752 0.000 0.810 257 A HN 0.366 nan 8.150 nan 0.000 0.446 261 A N 1.529 124.484 122.820 0.225 0.000 1.865 261 A HA -0.059 4.261 4.320 -0.001 0.000 0.217 261 A C -0.553 177.183 177.584 0.253 0.000 1.191 261 A CA 2.475 54.588 52.037 0.127 0.000 0.623 261 A CB -1.989 16.969 19.000 -0.069 0.000 0.826 261 A HN 0.293 nan 8.150 nan 0.000 0.444 262 P HA -0.234 nan 4.420 nan 0.000 0.216 262 P C 1.497 178.883 177.300 0.143 0.000 1.157 262 P CA 1.870 65.117 63.100 0.246 0.000 0.880 262 P CB -0.195 31.572 31.700 0.110 0.000 0.791 263 Q N -0.872 118.996 119.800 0.114 0.000 2.096 263 Q HA -0.171 4.168 4.340 -0.001 0.000 0.208 263 Q C 2.107 178.145 176.000 0.063 0.000 0.993 263 Q CA 1.742 57.593 55.803 0.080 0.000 0.862 263 Q CB -0.943 27.842 28.738 0.080 0.000 0.915 263 Q HN 0.101 nan 8.270 nan 0.000 0.416 264 V N 0.640 120.592 119.914 0.064 0.000 2.295 264 V HA -0.310 3.810 4.120 -0.001 0.000 0.246 264 V C 2.234 178.356 176.094 0.047 0.000 1.049 264 V CA 1.865 64.185 62.300 0.033 0.000 1.024 264 V CB -1.071 30.757 31.823 0.009 0.000 0.648 264 V HN 0.461 nan 8.190 nan 0.000 0.447 265 A N 0.183 123.060 122.820 0.094 0.000 1.883 265 A HA -0.153 4.166 4.320 -0.001 0.000 0.217 265 A C 2.349 179.972 177.584 0.064 0.000 1.186 265 A CA 2.046 54.148 52.037 0.109 0.000 0.624 265 A CB -0.944 18.199 19.000 0.238 0.000 0.822 265 A HN 0.646 nan 8.150 nan 0.000 0.444 266 A N -0.065 122.791 122.820 0.060 0.000 2.272 266 A HA -0.111 4.208 4.320 -0.001 0.000 0.213 266 A C 1.856 179.455 177.584 0.025 0.000 1.183 266 A CA 1.480 53.538 52.037 0.035 0.000 0.719 266 A CB -0.527 18.493 19.000 0.033 0.000 0.771 266 A HN 0.727 nan 8.150 nan 0.000 0.484 267 R N -2.585 117.930 120.500 0.025 0.000 2.629 267 R HA 0.431 4.771 4.340 -0.001 0.000 0.386 267 R C 0.894 177.201 176.300 0.011 0.000 1.071 267 R CA 0.674 56.784 56.100 0.016 0.000 1.104 267 R CB -0.459 29.850 30.300 0.015 0.000 1.370 267 R HN 0.625 nan 8.270 nan 0.000 0.574 268 G N 0.692 109.498 108.800 0.010 0.000 2.254 268 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.225 268 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.225 268 G C 0.079 174.969 174.900 -0.017 0.000 1.003 268 G CA -0.023 45.078 45.100 0.002 0.000 0.622 268 G HN 0.148 nan 8.290 nan 0.000 0.507 269 V N 4.116 124.019 119.914 -0.018 0.000 2.572 269 V HA 0.383 4.502 4.120 -0.001 0.000 0.291 269 V C -1.197 174.859 176.094 -0.063 0.000 1.039 269 V CA -0.805 61.467 62.300 -0.046 0.000 1.055 269 V CB 1.012 32.818 31.823 -0.029 0.000 0.969 269 V HN 0.297 nan 8.190 nan 0.000 0.482 270 P HA 0.180 nan 4.420 nan 0.000 0.267 270 P C -0.833 176.491 177.300 0.041 0.000 1.205 270 P CA 0.088 63.120 63.100 -0.114 0.000 0.765 270 P CB 0.876 32.337 31.700 -0.399 0.000 0.828 271 V N 2.925 122.899 119.914 0.099 0.000 2.531 271 V HA 0.622 4.741 4.120 -0.001 0.000 0.301 271 V C 0.100 176.261 176.094 0.113 0.000 1.034 271 V CA -0.798 61.510 62.300 0.014 0.000 0.865 271 V CB 1.770 33.470 31.823 -0.204 0.000 0.995 271 V HN 0.706 nan 8.190 nan 0.000 0.424 272 A N 3.623 126.514 122.820 0.119 0.000 2.304 272 A HA 0.715 5.034 4.320 -0.001 0.000 0.314 272 A C -0.355 177.167 177.584 -0.103 0.000 1.187 272 A CA -0.535 51.517 52.037 0.025 0.000 0.810 272 A CB 0.887 19.848 19.000 -0.065 0.000 1.183 272 A HN 0.844 nan 8.150 nan 0.000 0.487 273 E N 2.294 122.388 120.200 -0.175 0.000 2.174 273 E HA 0.518 4.867 4.350 -0.001 0.000 0.282 273 E C -1.685 174.771 176.600 -0.239 0.000 0.992 273 E CA -0.268 56.112 56.400 -0.033 0.000 0.803 273 E CB 0.595 30.451 29.700 0.261 0.000 1.090 273 E HN 0.504 nan 8.360 nan 0.000 0.396 274 F N 4.412 124.342 119.950 -0.033 0.000 2.403 274 F HA 0.428 4.954 4.527 -0.001 0.000 0.355 274 F C 0.438 176.223 175.800 -0.024 0.000 1.119 274 F CA -0.729 57.239 58.000 -0.055 0.000 1.007 274 F CB 1.234 40.195 39.000 -0.066 0.000 1.194 274 F HN 0.329 nan 8.300 nan 0.000 0.443 275 N N 0.291 119.036 118.700 0.074 0.000 2.710 275 N HA 0.113 4.852 4.740 -0.001 0.000 0.257 275 N C 0.421 175.976 175.510 0.076 0.000 1.327 275 N CA -0.179 52.939 53.050 0.114 0.000 0.861 275 N CB 2.129 40.734 38.487 0.197 0.000 1.532 275 N HN 0.488 nan 8.380 nan 0.000 0.499 276 T N -1.990 112.618 114.554 0.090 0.000 3.085 276 T HA 0.050 4.399 4.350 -0.001 0.000 0.263 276 T C 0.589 175.355 174.700 0.111 0.000 1.127 276 T CA 0.797 62.944 62.100 0.078 0.000 1.103 276 T CB -0.075 68.832 68.868 0.064 0.000 0.921 276 T HN 0.633 nan 8.240 nan 0.000 0.510 277 E N 0.877 121.169 120.200 0.154 0.000 2.456 277 E HA 0.442 4.791 4.350 -0.001 0.000 0.276 277 E C -0.993 175.734 176.600 0.212 0.000 0.981 277 E CA -1.125 55.375 56.400 0.166 0.000 0.814 277 E CB 1.003 30.761 29.700 0.096 0.000 1.382 277 E HN 0.159 nan 8.360 nan 0.000 0.459 278 T N -0.820 113.764 114.554 0.049 0.000 2.882 278 T HA 0.492 4.841 4.350 -0.001 0.000 0.287 278 T C 0.441 175.126 174.700 -0.025 0.000 1.014 278 T CA 0.006 62.032 62.100 -0.122 0.000 1.049 278 T CB 1.196 69.928 68.868 -0.226 0.000 1.001 278 T HN 0.690 nan 8.240 nan 0.000 0.525 279 T N -1.927 112.605 114.554 -0.037 0.000 2.838 279 T HA 0.560 4.909 4.350 -0.001 0.000 0.292 279 T C -2.382 172.289 174.700 -0.048 0.000 1.113 279 T CA -1.862 60.238 62.100 0.000 0.000 1.008 279 T CB 1.145 70.050 68.868 0.061 0.000 1.259 279 T HN 0.279 nan 8.240 nan 0.000 0.520 280 P HA 0.181 nan 4.420 nan 0.000 0.228 280 P C 0.856 178.085 177.300 -0.119 0.000 1.151 280 P CA 0.733 63.798 63.100 -0.058 0.000 0.770 280 P CB -0.133 31.556 31.700 -0.018 0.000 0.786 281 A N -2.046 120.684 122.820 -0.150 0.000 2.288 281 A HA 0.087 4.406 4.320 -0.001 0.000 0.216 281 A C 1.937 179.113 177.584 -0.679 0.000 1.199 281 A CA 0.565 52.386 52.037 -0.360 0.000 0.891 281 A CB -1.075 17.793 19.000 -0.221 0.000 0.923 281 A HN 0.039 nan 8.150 nan 0.000 0.500 282 T N 1.734 116.079 114.554 -0.349 0.000 2.653 282 T HA -0.174 4.175 4.350 -0.001 0.000 0.268 282 T C 1.620 176.106 174.700 -0.358 0.000 1.035 282 T CA 1.909 63.842 62.100 -0.279 0.000 1.154 282 T CB -0.366 68.341 68.868 -0.268 0.000 0.862 282 T HN 0.486 nan 8.240 nan 0.000 0.441 283 N N 0.796 119.302 118.700 -0.324 0.000 2.520 283 N HA 0.008 4.747 4.740 -0.001 0.000 0.185 283 N C 1.674 177.018 175.510 -0.277 0.000 1.068 283 N CA 0.465 53.367 53.050 -0.246 0.000 0.911 283 N CB -0.149 38.229 38.487 -0.181 0.000 0.961 283 N HN 0.475 nan 8.380 nan 0.000 0.446 284 R N -0.742 119.470 120.500 -0.480 0.000 2.275 284 R HA 0.111 4.450 4.340 -0.001 0.000 0.199 284 R C -0.194 175.958 176.300 -0.247 0.000 0.989 284 R CA 0.340 56.192 56.100 -0.413 0.000 1.016 284 R CB 0.095 30.085 30.300 -0.517 0.000 0.918 284 R HN 0.020 nan 8.270 nan 0.000 0.473 285 F N -0.340 119.575 119.950 -0.057 0.000 2.483 285 F HA 0.392 4.919 4.527 -0.001 0.000 0.329 285 F C 1.620 177.350 175.800 -0.117 0.000 1.064 285 F CA -1.845 56.122 58.000 -0.055 0.000 0.986 285 F CB 0.658 39.648 39.000 -0.016 0.000 1.218 285 F HN -0.368 nan 8.300 nan 0.000 0.484 286 R N 0.210 120.754 120.500 0.073 0.000 2.092 286 R HA 0.055 4.394 4.340 -0.001 0.000 0.231 286 R C -0.619 175.359 176.300 -0.537 0.000 1.119 286 R CA 1.246 57.186 56.100 -0.266 0.000 0.970 286 R CB 0.086 30.164 30.300 -0.369 0.000 0.864 286 R HN 0.460 nan 8.270 nan 0.000 0.440 287 F N -1.932 117.972 119.950 -0.077 0.000 2.588 287 F HA 0.294 4.820 4.527 -0.001 0.000 0.314 287 F C -0.520 175.043 175.800 -0.395 0.000 1.069 287 F CA -1.089 56.692 58.000 -0.364 0.000 0.931 287 F CB 1.753 40.360 39.000 -0.654 0.000 1.260 287 F HN -0.069 nan 8.300 nan 0.000 0.465 288 H N 1.623 120.401 119.070 -0.485 0.000 3.078 288 H HA 0.500 5.055 4.556 -0.001 0.000 0.319 288 H C -1.934 173.046 175.328 -0.581 0.000 0.995 288 H CA -0.939 54.857 56.048 -0.421 0.000 1.417 288 H CB 0.567 30.226 29.762 -0.173 0.000 1.598 288 H HN 0.364 nan 8.280 nan 0.000 0.515 289 F N 3.648 123.164 119.950 -0.723 0.000 2.334 289 F HA 0.272 4.798 4.527 -0.001 0.000 0.367 289 F C 0.456 175.889 175.800 -0.611 0.000 1.115 289 F CA -0.592 57.031 58.000 -0.629 0.000 1.116 289 F CB 1.347 39.884 39.000 -0.771 0.000 1.230 289 F HN 0.527 nan 8.300 nan 0.000 0.484 290 Q N 2.389 122.000 119.800 -0.315 0.000 2.256 290 Q HA 0.681 5.020 4.340 -0.001 0.000 0.254 290 Q C 0.010 175.986 176.000 -0.040 0.000 0.916 290 Q CA -0.208 55.464 55.803 -0.218 0.000 0.932 290 Q CB 1.519 30.221 28.738 -0.061 0.000 1.207 290 Q HN 0.938 nan 8.270 nan 0.000 0.426 291 G N 3.189 111.986 108.800 -0.005 0.000 2.359 291 G HA2 0.038 3.997 3.960 -0.001 0.000 0.314 291 G HA3 0.038 3.997 3.960 -0.001 0.000 0.314 291 G C -3.147 171.773 174.900 0.033 0.000 1.364 291 G CA -1.035 44.078 45.100 0.021 0.000 0.978 291 G HN 0.544 nan 8.290 nan 0.000 0.615 292 P HA 0.244 nan 4.420 nan 0.000 0.271 292 P C 1.602 178.911 177.300 0.015 0.000 1.220 292 P CA 0.287 63.398 63.100 0.018 0.000 0.768 292 P CB 0.743 32.447 31.700 0.007 0.000 0.848 293 C N 1.292 120.597 119.300 0.008 0.000 2.432 293 C HA 0.043 4.502 4.460 -0.001 0.000 0.282 293 C C 2.691 177.637 174.990 -0.073 0.000 1.388 293 C CA 0.873 59.881 59.018 -0.016 0.000 1.777 293 C CB -1.944 25.771 27.740 -0.041 0.000 1.882 293 C HN 0.586 nan 8.230 nan 0.000 0.520 294 G N 1.245 110.005 108.800 -0.067 0.000 2.501 294 G HA2 -0.100 3.859 3.960 -0.001 0.000 0.220 294 G HA3 -0.100 3.859 3.960 -0.001 0.000 0.220 294 G C 1.754 176.624 174.900 -0.050 0.000 1.114 294 G CA 1.911 46.971 45.100 -0.066 0.000 0.757 294 G HN 0.755 nan 8.290 nan 0.000 0.559 295 T N -3.069 111.464 114.554 -0.037 0.000 2.999 295 T HA -0.011 4.338 4.350 -0.001 0.000 0.247 295 T C 2.400 177.076 174.700 -0.040 0.000 1.012 295 T CA 1.395 63.475 62.100 -0.033 0.000 1.048 295 T CB -0.295 68.562 68.868 -0.019 0.000 1.020 295 T HN 0.227 nan 8.240 nan 0.000 0.478 296 T N 1.082 115.625 114.554 -0.018 0.000 2.904 296 T HA 0.208 4.557 4.350 -0.001 0.000 0.267 296 T C 1.959 176.624 174.700 -0.059 0.000 1.059 296 T CA 0.535 62.639 62.100 0.005 0.000 1.137 296 T CB -0.667 68.290 68.868 0.149 0.000 0.879 296 T HN 0.316 nan 8.240 nan 0.000 0.467 297 L N 0.893 122.019 121.223 -0.162 0.000 2.131 297 L HA 0.129 4.468 4.340 -0.001 0.000 0.206 297 L C -0.420 176.319 176.870 -0.218 0.000 1.087 297 L CA 0.650 55.292 54.840 -0.330 0.000 0.767 297 L CB -1.159 40.670 42.059 -0.382 0.000 0.917 297 L HN 0.197 nan 8.230 nan 0.000 0.441 298 P HA -0.211 nan 4.420 nan 0.000 0.215 298 P C 1.366 178.615 177.300 -0.085 0.000 1.153 298 P CA 1.336 64.381 63.100 -0.092 0.000 0.853 298 P CB 0.102 31.765 31.700 -0.061 0.000 0.788 299 E N -0.264 119.882 120.200 -0.091 0.000 2.051 299 E HA -0.182 4.167 4.350 -0.001 0.000 0.192 299 E C 1.950 178.489 176.600 -0.101 0.000 0.991 299 E CA 1.244 57.594 56.400 -0.085 0.000 0.799 299 E CB -0.516 29.126 29.700 -0.097 0.000 0.748 299 E HN 0.057 nan 8.360 nan 0.000 0.449 300 A N 0.631 123.358 122.820 -0.156 0.000 1.969 300 A HA -0.077 4.243 4.320 -0.001 0.000 0.218 300 A C 1.950 179.375 177.584 -0.264 0.000 1.169 300 A CA 0.956 52.909 52.037 -0.140 0.000 0.635 300 A CB -0.206 18.686 19.000 -0.181 0.000 0.810 300 A HN 0.318 nan 8.150 nan 0.000 0.445 301 L N -1.009 120.022 121.223 -0.320 0.000 2.728 301 L HA 0.302 4.641 4.340 -0.001 0.000 0.238 301 L C 1.358 178.226 176.870 -0.003 0.000 1.143 301 L CA -0.169 54.401 54.840 -0.451 0.000 0.937 301 L CB -0.290 41.583 42.059 -0.311 0.000 1.225 301 L HN 0.373 nan 8.230 nan 0.000 0.507 302 A N 0.000 122.841 122.820 0.035 0.000 2.254 302 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 302 A CA 0.000 52.093 52.037 0.093 0.000 0.836 302 A CB 0.000 19.029 19.000 0.049 0.000 0.831 302 A HN 0.000 nan 8.150 nan 0.000 0.486