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_B DATA FIRST_RESID 36 DATA SEQUENCE PSSSXADFRK FFAKAKHIVI ISGAGVSAES GVPTXXXXXG 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 0.000 177.251 177.300 -0.081 0.000 1.155 36 P CA 0.000 63.042 63.100 -0.096 0.000 0.800 36 P CB 0.000 31.671 31.700 -0.048 0.000 0.726 37 S N -0.072 115.554 115.700 -0.122 0.000 2.592 37 S HA 0.476 4.999 4.470 0.088 0.000 0.271 37 S C 0.785 175.413 174.600 0.047 0.000 1.326 37 S CA 0.374 58.579 58.200 0.009 0.000 1.024 37 S CB 0.242 63.487 63.200 0.075 0.000 0.921 37 S HN 0.578 nan 8.310 nan 0.000 0.527 38 S N 1.874 117.624 115.700 0.083 0.000 2.650 38 S HA 0.250 4.773 4.470 0.088 0.000 0.240 38 S C 0.576 175.364 174.600 0.314 0.000 1.007 38 S CA -0.352 57.876 58.200 0.048 0.000 0.984 38 S CB -0.029 63.207 63.200 0.059 0.000 0.910 38 S HN 0.606 nan 8.310 nan 0.000 0.509 42 D N -0.136 120.317 120.400 0.089 0.000 2.117 42 D HA -0.112 4.582 4.640 0.088 0.000 0.197 42 D C 1.617 177.925 176.300 0.014 0.000 0.987 42 D CA 1.795 55.845 54.000 0.083 0.000 0.829 42 D CB -0.288 40.720 40.800 0.346 0.000 0.961 42 D HN 0.448 nan 8.370 nan 0.000 0.460 43 F N 2.250 122.020 119.950 -0.300 0.000 2.069 43 F HA -0.195 4.386 4.527 0.089 0.000 0.298 43 F C 2.408 178.207 175.800 -0.001 0.000 1.113 43 F CA 1.567 59.340 58.000 -0.379 0.000 1.214 43 F CB -0.036 38.617 39.000 -0.577 0.000 0.978 43 F HN -0.224 nan 8.300 nan 0.000 0.474 44 R N 0.165 120.655 120.500 -0.016 0.000 2.152 44 R HA -0.146 4.247 4.340 0.088 0.000 0.232 44 R C 2.172 178.461 176.300 -0.018 0.000 1.117 44 R CA 1.447 57.548 56.100 0.002 0.000 0.981 44 R CB -0.304 30.050 30.300 0.089 0.000 0.870 44 R HN 0.302 nan 8.270 nan 0.000 0.451 45 K N -0.250 120.089 120.400 -0.101 0.000 2.057 45 K HA -0.108 4.265 4.320 0.088 0.000 0.207 45 K C 1.683 178.199 176.600 -0.140 0.000 1.049 45 K CA 1.370 57.565 56.287 -0.153 0.000 0.931 45 K CB -0.079 32.271 32.500 -0.249 0.000 0.714 45 K HN -0.002 nan 8.250 nan 0.000 0.440 46 F N -0.085 119.826 119.950 -0.064 0.000 2.084 46 F HA -0.142 4.438 4.527 0.088 0.000 0.296 46 F C 2.103 177.822 175.800 -0.135 0.000 1.111 46 F CA 0.795 58.749 58.000 -0.076 0.000 1.224 46 F CB -0.943 38.032 39.000 -0.042 0.000 0.991 46 F HN -0.036 nan 8.300 nan 0.000 0.471 47 F N 1.067 120.857 119.950 -0.266 0.000 2.115 47 F HA -0.287 4.294 4.527 0.089 0.000 0.300 47 F C 2.335 178.068 175.800 -0.112 0.000 1.092 47 F CA 1.424 59.252 58.000 -0.287 0.000 1.245 47 F CB -0.886 37.854 39.000 -0.433 0.000 0.995 47 F HN -0.059 nan 8.300 nan 0.000 0.481 48 A N -0.562 122.182 122.820 -0.126 0.000 2.024 48 A HA -0.172 4.201 4.320 0.088 0.000 0.220 48 A C 1.983 179.456 177.584 -0.185 0.000 1.164 48 A CA 1.752 53.681 52.037 -0.179 0.000 0.643 48 A CB -0.382 18.580 19.000 -0.064 0.000 0.806 48 A HN 0.325 nan 8.150 nan 0.000 0.451 49 K N -0.895 119.437 120.400 -0.114 0.000 2.374 49 K HA 0.377 4.750 4.320 0.088 0.000 0.202 49 K C 0.488 177.053 176.600 -0.058 0.000 1.040 49 K CA 0.525 56.772 56.287 -0.068 0.000 1.085 49 K CB -0.270 32.226 32.500 -0.007 0.000 0.873 49 K HN 0.351 nan 8.250 nan 0.000 0.539 50 A N 1.937 124.706 122.820 -0.084 0.000 2.524 50 A HA 0.053 4.426 4.320 0.088 0.000 0.250 50 A C 0.829 178.383 177.584 -0.051 0.000 1.078 50 A CA 0.292 52.306 52.037 -0.040 0.000 0.761 50 A CB 0.209 19.200 19.000 -0.014 0.000 1.012 50 A HN 0.141 nan 8.150 nan 0.000 0.500 51 K N 0.384 120.787 120.400 0.005 0.000 2.356 51 K HA 0.022 4.396 4.320 0.088 0.000 0.195 51 K C -0.093 176.547 176.600 0.068 0.000 1.037 51 K CA 0.470 56.763 56.287 0.010 0.000 1.014 51 K CB 0.251 32.762 32.500 0.017 0.000 0.815 51 K HN 0.791 nan 8.250 nan 0.000 0.507 52 H N 0.249 119.307 119.070 -0.021 0.000 3.287 52 H HA 0.316 4.925 4.556 0.088 0.000 0.329 52 H C -1.638 173.700 175.328 0.015 0.000 1.130 52 H CA -0.867 55.179 56.048 -0.005 0.000 1.593 52 H CB -0.228 29.537 29.762 0.004 0.000 1.916 52 H HN -0.080 nan 8.280 nan 0.000 0.503 53 I N 5.095 125.844 120.570 0.299 0.000 2.336 53 I HA 0.272 4.495 4.170 0.088 0.000 0.292 53 I C 0.064 176.310 176.117 0.214 0.000 0.991 53 I CA -0.985 60.441 61.300 0.209 0.000 1.227 53 I CB 1.793 39.910 38.000 0.195 0.000 1.366 53 I HN 0.173 nan 8.210 nan 0.000 0.466 54 V N 7.643 127.633 119.914 0.127 0.000 2.439 54 V HA 0.421 4.594 4.120 0.088 0.000 0.282 54 V C 0.079 176.210 176.094 0.062 0.000 1.039 54 V CA -0.414 61.935 62.300 0.081 0.000 0.913 54 V CB 1.697 33.529 31.823 0.014 0.000 0.983 54 V HN 0.465 nan 8.190 nan 0.000 0.460 55 I N 5.902 126.492 120.570 0.033 0.000 2.411 55 I HA 0.447 4.670 4.170 0.088 0.000 0.284 55 I C -0.537 175.580 176.117 0.001 0.000 1.012 55 I CA -0.314 60.993 61.300 0.012 0.000 1.119 55 I CB 1.667 39.652 38.000 -0.026 0.000 1.261 55 I HN 0.423 nan 8.210 nan 0.000 0.448 56 I N 6.078 126.666 120.570 0.030 0.000 2.312 56 I HA 0.189 4.412 4.170 0.088 0.000 0.291 56 I C 0.442 176.593 176.117 0.057 0.000 1.031 56 I CA 0.177 61.513 61.300 0.060 0.000 1.293 56 I CB 1.013 39.071 38.000 0.096 0.000 1.403 56 I HN 0.604 nan 8.210 nan 0.000 0.484 57 S N 4.278 120.022 115.700 0.072 0.000 2.568 57 S HA 0.915 5.438 4.470 0.088 0.000 0.302 57 S C -0.167 174.499 174.600 0.110 0.000 1.082 57 S CA -0.676 57.595 58.200 0.118 0.000 1.009 57 S CB 2.148 65.496 63.200 0.247 0.000 1.069 57 S HN 0.685 nan 8.310 nan 0.000 0.500 58 G N -0.177 108.684 108.800 0.101 0.000 3.211 58 G HA2 0.649 4.662 3.960 0.088 0.000 0.262 58 G HA3 0.649 4.662 3.960 0.088 0.000 0.262 58 G C 0.709 175.664 174.900 0.091 0.000 1.352 58 G CA -0.438 44.717 45.100 0.091 0.000 1.004 58 G HN 1.065 nan 8.290 nan 0.000 0.559 59 A N -0.872 122.000 122.820 0.085 0.000 2.019 59 A HA 0.161 4.534 4.320 0.088 0.000 0.219 59 A C 2.443 180.063 177.584 0.060 0.000 1.164 59 A CA 2.253 54.337 52.037 0.078 0.000 0.644 59 A CB -0.898 18.150 19.000 0.081 0.000 0.805 59 A HN 1.208 nan 8.150 nan 0.000 0.449 60 G N -0.858 107.975 108.800 0.055 0.000 2.448 60 G HA2 -0.109 3.904 3.960 0.088 0.000 0.219 60 G HA3 -0.109 3.904 3.960 0.088 0.000 0.219 60 G C 1.473 176.373 174.900 -0.000 0.000 1.127 60 G CA 1.011 46.134 45.100 0.039 0.000 0.766 60 G HN 0.430 nan 8.290 nan 0.000 0.552 61 V N 0.468 120.370 119.914 -0.020 0.000 2.759 61 V HA -0.042 4.131 4.120 0.088 0.000 0.256 61 V C 2.457 178.411 176.094 -0.233 0.000 1.080 61 V CA 2.286 64.499 62.300 -0.145 0.000 1.101 61 V CB 0.055 31.797 31.823 -0.135 0.000 0.698 61 V HN 0.313 nan 8.190 nan 0.000 0.477 62 S N -0.589 115.091 115.700 -0.033 0.000 2.540 62 S HA 0.312 4.835 4.470 0.088 0.000 0.218 62 S C 1.958 176.593 174.600 0.058 0.000 0.977 62 S CA 0.524 58.775 58.200 0.084 0.000 0.918 62 S CB 0.445 63.727 63.200 0.137 0.000 0.806 62 S HN 0.715 nan 8.310 nan 0.000 0.496 63 A N 2.384 125.219 122.820 0.026 0.000 1.892 63 A HA -0.199 4.175 4.320 0.088 0.000 0.218 63 A C 1.768 179.370 177.584 0.029 0.000 1.188 63 A CA 1.571 53.628 52.037 0.032 0.000 0.631 63 A CB -0.491 18.526 19.000 0.029 0.000 0.822 63 A HN 0.539 nan 8.150 nan 0.000 0.447 64 E N -0.005 120.202 120.200 0.011 0.000 2.511 64 E HA 0.035 4.438 4.350 0.088 0.000 0.196 64 E C 1.279 177.899 176.600 0.032 0.000 1.066 64 E CA 0.491 56.898 56.400 0.013 0.000 0.871 64 E CB 0.018 29.713 29.700 -0.009 0.000 0.863 64 E HN 0.484 nan 8.360 nan 0.000 0.520 65 S N -0.255 115.479 115.700 0.056 0.000 2.593 65 S HA 0.131 4.654 4.470 0.088 0.000 0.217 65 S C 1.219 175.849 174.600 0.049 0.000 0.966 65 S CA 0.470 58.711 58.200 0.069 0.000 0.914 65 S CB 0.579 63.849 63.200 0.118 0.000 0.776 65 S HN 0.510 nan 8.310 nan 0.000 0.523 66 G N 1.098 109.926 108.800 0.046 0.000 2.160 66 G HA2 -0.225 3.788 3.960 0.088 0.000 0.244 66 G HA3 -0.225 3.788 3.960 0.088 0.000 0.244 66 G C -0.064 174.867 174.900 0.051 0.000 1.022 66 G CA 0.061 45.188 45.100 0.046 0.000 0.741 66 G HN 0.437 nan 8.290 nan 0.000 0.508 67 V N 2.327 122.274 119.914 0.054 0.000 2.266 67 V HA 0.392 4.565 4.120 0.088 0.000 0.271 67 V C -1.211 174.921 176.094 0.063 0.000 1.032 67 V CA -1.386 60.948 62.300 0.057 0.000 0.806 67 V CB 1.294 33.150 31.823 0.054 0.000 1.052 67 V HN 0.284 nan 8.190 nan 0.000 0.449 68 P HA 0.239 nan 4.420 nan 0.000 0.272 68 P C 0.333 177.679 177.300 0.076 0.000 1.240 68 P CA 0.051 63.194 63.100 0.072 0.000 0.791 68 P CB 0.616 32.362 31.700 0.078 0.000 0.978 76 Y N 0.487 120.863 120.300 0.126 0.000 2.323 76 Y HA 0.622 5.221 4.550 0.082 0.000 0.331 76 Y C -0.153 175.869 175.900 0.203 0.000 1.092 76 Y CA -0.433 57.737 58.100 0.117 0.000 1.150 76 Y CB 1.943 40.413 38.460 0.016 0.000 1.200 76 Y HN 0.623 nan 8.280 nan 0.000 0.472 77 W N 6.737 128.129 121.300 0.153 0.000 2.424 77 W HA 0.556 5.262 4.660 0.076 0.000 0.318 77 W C -0.156 176.448 176.519 0.142 0.000 1.016 77 W CA -1.057 56.361 57.345 0.123 0.000 1.268 77 W CB 0.367 29.911 29.460 0.140 0.000 1.297 77 W HN 0.769 nan 8.180 nan 0.000 0.428 78 R N 2.275 122.536 120.500 -0.399 0.000 3.910 78 R HA -0.339 4.054 4.340 0.088 0.000 0.415 78 R C 1.377 177.473 176.300 -0.339 0.000 0.241 78 R CA 2.121 57.941 56.100 -0.466 0.000 1.327 78 R CB -0.922 28.988 30.300 -0.651 0.000 1.012 78 R HN 0.685 nan 8.270 nan 0.000 0.557 79 K N 0.569 120.520 120.400 -0.748 0.000 2.404 79 K HA 0.114 4.487 4.320 0.088 0.000 0.194 79 K C -0.058 176.286 176.600 -0.427 0.000 1.023 79 K CA 0.308 56.203 56.287 -0.655 0.000 1.094 79 K CB 0.424 32.392 32.500 -0.888 0.000 0.841 79 K HN 0.219 nan 8.250 nan 0.000 0.523 80 W N 2.268 123.664 121.300 0.160 0.000 2.570 80 W HA 0.387 5.095 4.660 0.080 0.000 0.337 80 W C 0.005 176.452 176.519 -0.119 0.000 1.067 80 W CA -0.870 56.498 57.345 0.039 0.000 1.229 80 W CB 0.856 30.317 29.460 0.001 0.000 1.355 80 W HN -0.008 nan 8.180 nan 0.000 0.555 81 Q N 0.321 120.082 119.800 -0.065 0.000 2.194 81 Q HA 0.479 4.872 4.340 0.088 0.000 0.245 81 Q C 1.159 177.077 176.000 -0.137 0.000 0.993 81 Q CA -0.510 55.152 55.803 -0.235 0.000 0.930 81 Q CB 1.770 30.273 28.738 -0.392 0.000 1.238 81 Q HN 0.556 nan 8.270 nan 0.000 0.486 82 A N 0.750 123.520 122.820 -0.083 0.000 1.940 82 A HA -0.244 4.129 4.320 0.088 0.000 0.219 82 A C 1.858 179.470 177.584 0.047 0.000 1.176 82 A CA 1.909 53.962 52.037 0.026 0.000 0.631 82 A CB -0.577 18.576 19.000 0.256 0.000 0.814 82 A HN 0.780 nan 8.150 nan 0.000 0.446 83 Q N -0.435 119.260 119.800 -0.174 0.000 2.364 83 Q HA -0.170 4.223 4.340 0.088 0.000 0.207 83 Q C 0.224 176.057 176.000 -0.279 0.000 0.970 83 Q CA 1.575 57.054 55.803 -0.540 0.000 0.888 83 Q CB -0.484 27.831 28.738 -0.705 0.000 0.951 83 Q HN 0.616 nan 8.270 nan 0.000 0.469 84 D N 0.246 120.550 120.400 -0.160 0.000 2.333 84 D HA 0.145 4.838 4.640 0.088 0.000 0.208 84 D C 1.662 177.830 176.300 -0.220 0.000 0.984 84 D CA 0.435 54.368 54.000 -0.111 0.000 0.873 84 D CB 0.462 41.304 40.800 0.071 0.000 0.935 84 D HN 0.291 nan 8.370 nan 0.000 0.521 85 L N -0.256 120.815 121.223 -0.253 0.000 2.641 85 L HA 0.271 4.664 4.340 0.088 0.000 0.207 85 L C 1.145 177.817 176.870 -0.330 0.000 1.049 85 L CA 0.106 54.725 54.840 -0.369 0.000 0.866 85 L CB 0.259 41.913 42.059 -0.675 0.000 1.264 85 L HN -0.237 nan 8.230 nan 0.000 0.483 86 A N 1.359 124.086 122.820 -0.156 0.000 3.063 86 A HA 0.451 4.824 4.320 0.088 0.000 0.263 86 A C 0.171 177.554 177.584 -0.335 0.000 1.736 86 A CA 0.279 52.146 52.037 -0.284 0.000 1.408 86 A CB -1.208 17.944 19.000 0.254 0.000 1.108 86 A HN 0.333 nan 8.150 nan 0.000 0.621 87 T N -2.756 111.381 114.554 -0.695 0.000 2.923 87 T HA 0.572 4.975 4.350 0.088 0.000 0.311 87 T C -2.662 171.797 174.700 -0.401 0.000 1.183 87 T CA -1.444 60.488 62.100 -0.281 0.000 1.020 87 T CB 2.098 70.910 68.868 -0.093 0.000 1.165 87 T HN -0.025 nan 8.240 nan 0.000 0.482 88 P HA 0.018 nan 4.420 nan 0.000 0.220 88 P C 1.583 178.889 177.300 0.010 0.000 1.148 88 P CA 0.248 63.446 63.100 0.163 0.000 0.803 88 P CB 0.096 31.931 31.700 0.225 0.000 0.782 89 L N -0.228 120.951 121.223 -0.074 0.000 2.044 89 L HA -0.026 4.367 4.340 0.088 0.000 0.205 89 L C 2.427 179.166 176.870 -0.218 0.000 1.075 89 L CA 1.792 56.527 54.840 -0.174 0.000 0.747 89 L CB -1.298 40.696 42.059 -0.109 0.000 0.903 89 L HN -0.116 nan 8.230 nan 0.000 0.435 90 A N -0.979 121.738 122.820 -0.172 0.000 1.940 90 A HA -0.296 4.077 4.320 0.088 0.000 0.219 90 A C 2.227 179.726 177.584 -0.141 0.000 1.176 90 A CA 2.060 53.995 52.037 -0.169 0.000 0.631 90 A CB -1.110 17.739 19.000 -0.251 0.000 0.814 90 A HN 0.547 nan 8.150 nan 0.000 0.446 91 F N 0.534 120.286 119.950 -0.330 0.000 2.206 91 F HA 0.113 4.691 4.527 0.086 0.000 0.298 91 F C 2.460 178.208 175.800 -0.088 0.000 1.090 91 F CA 0.844 58.714 58.000 -0.217 0.000 1.323 91 F CB -0.320 38.545 39.000 -0.224 0.000 1.028 91 F HN 0.236 nan 8.300 nan 0.000 0.492 92 A N -0.588 122.188 122.820 -0.073 0.000 1.930 92 A HA -0.180 4.193 4.320 0.088 0.000 0.217 92 A C 1.980 179.464 177.584 -0.166 0.000 1.175 92 A CA 1.781 53.726 52.037 -0.153 0.000 0.627 92 A CB -1.014 17.879 19.000 -0.178 0.000 0.815 92 A HN 0.518 nan 8.150 nan 0.000 0.443 93 H N -1.175 117.844 119.070 -0.085 0.000 2.403 93 H HA 0.093 4.701 4.556 0.088 0.000 0.298 93 H C 0.222 175.486 175.328 -0.108 0.000 1.059 93 H CA 1.041 57.039 56.048 -0.083 0.000 1.363 93 H CB 0.188 29.911 29.762 -0.066 0.000 1.410 93 H HN 0.363 nan 8.280 nan 0.000 0.528 94 N N 0.215 118.895 118.700 -0.035 0.000 2.725 94 N HA 0.070 4.863 4.740 0.088 0.000 0.248 94 N C -2.240 173.184 175.510 -0.144 0.000 1.402 94 N CA -1.157 51.847 53.050 -0.077 0.000 0.766 94 N CB 1.485 39.926 38.487 -0.076 0.000 1.223 94 N HN 0.026 nan 8.380 nan 0.000 0.515 95 P HA -0.077 nan 4.420 nan 0.000 0.221 95 P C 1.435 178.757 177.300 0.037 0.000 1.150 95 P CA 0.769 63.614 63.100 -0.425 0.000 0.800 95 P CB 0.594 31.901 31.700 -0.654 0.000 0.787 96 S N -0.085 115.656 115.700 0.068 0.000 2.348 96 S HA -0.191 4.332 4.470 0.088 0.000 0.221 96 S C 2.267 176.995 174.600 0.214 0.000 1.033 96 S CA 1.148 59.449 58.200 0.168 0.000 1.010 96 S CB -0.689 62.573 63.200 0.103 0.000 0.891 96 S HN -0.003 nan 8.310 nan 0.000 0.442 97 R N 0.102 120.675 120.500 0.122 0.000 2.091 97 R HA -0.071 4.322 4.340 0.088 0.000 0.238 97 R C 2.130 178.503 176.300 0.122 0.000 1.136 97 R CA 1.865 58.040 56.100 0.125 0.000 0.959 97 R CB -0.501 29.753 30.300 -0.076 0.000 0.856 97 R HN 0.396 nan 8.270 nan 0.000 0.437 98 V N -0.603 119.368 119.914 0.094 0.000 2.358 98 V HA -0.226 3.947 4.120 0.088 0.000 0.246 98 V C 1.791 178.068 176.094 0.305 0.000 1.047 98 V CA 1.734 64.122 62.300 0.147 0.000 1.035 98 V CB -0.550 31.378 31.823 0.175 0.000 0.658 98 V HN 0.466 nan 8.190 nan 0.000 0.452 99 W N 0.597 122.106 121.300 0.348 0.000 2.388 99 W HA -0.123 4.587 4.660 0.082 0.000 0.294 99 W C 2.510 179.188 176.519 0.264 0.000 1.212 99 W CA 1.354 58.895 57.345 0.327 0.000 1.271 99 W CB -0.070 29.546 29.460 0.259 0.000 1.126 99 W HN 0.269 nan 8.180 nan 0.000 0.535 100 E N -0.540 119.949 120.200 0.481 0.000 2.085 100 E HA -0.284 4.119 4.350 0.088 0.000 0.194 100 E C 1.847 178.650 176.600 0.338 0.000 0.994 100 E CA 1.629 58.307 56.400 0.464 0.000 0.801 100 E CB -0.649 29.371 29.700 0.533 0.000 0.743 100 E HN 0.268 nan 8.360 nan 0.000 0.453 101 F N 0.374 120.134 119.950 -0.317 0.000 2.134 101 F HA -0.204 4.370 4.527 0.078 0.000 0.299 101 F C 1.782 177.283 175.800 -0.498 0.000 1.097 101 F CA 1.395 58.804 58.000 -0.986 0.000 1.264 101 F CB -0.455 37.671 39.000 -1.456 0.000 1.001 101 F HN -0.017 nan 8.300 nan 0.000 0.479 102 Y N -0.811 119.298 120.300 -0.319 0.000 2.200 102 Y HA -0.205 4.402 4.550 0.095 0.000 0.290 102 Y C 2.729 178.576 175.900 -0.089 0.000 1.137 102 Y CA 1.890 59.783 58.100 -0.344 0.000 1.163 102 Y CB -0.955 37.303 38.460 -0.336 0.000 0.988 102 Y HN 0.210 nan 8.280 nan 0.000 0.518 103 H N -0.785 118.438 119.070 0.255 0.000 2.265 103 H HA -0.337 4.270 4.556 0.086 0.000 0.293 103 H C 2.124 177.528 175.328 0.127 0.000 1.089 103 H CA 2.489 58.672 56.048 0.225 0.000 1.244 103 H CB -0.935 28.997 29.762 0.282 0.000 1.355 103 H HN 0.399 nan 8.280 nan 0.000 0.485 104 Y N 1.360 121.632 120.300 -0.047 0.000 2.114 104 Y HA -0.258 4.326 4.550 0.057 0.000 0.282 104 Y C 2.542 178.345 175.900 -0.162 0.000 1.165 104 Y CA 2.210 60.284 58.100 -0.044 0.000 1.148 104 Y CB -0.434 38.133 38.460 0.178 0.000 0.972 104 Y HN 0.147 nan 8.280 nan 0.000 0.504 105 R N -0.081 120.079 120.500 -0.568 0.000 2.073 105 R HA -0.160 4.233 4.340 0.088 0.000 0.234 105 R C 2.409 178.457 176.300 -0.421 0.000 1.134 105 R CA 1.815 57.545 56.100 -0.617 0.000 0.952 105 R CB -0.390 29.518 30.300 -0.653 0.000 0.850 105 R HN 0.332 nan 8.270 nan 0.000 0.433 106 R N 0.574 120.854 120.500 -0.367 0.000 2.096 106 R HA -0.160 4.233 4.340 0.088 0.000 0.240 106 R C 2.246 178.486 176.300 -0.100 0.000 1.139 106 R CA 1.549 57.459 56.100 -0.316 0.000 0.952 106 R CB -0.189 29.959 30.300 -0.253 0.000 0.854 106 R HN 0.221 nan 8.270 nan 0.000 0.436 107 E N 0.394 120.456 120.200 -0.230 0.000 2.072 107 E HA -0.062 4.341 4.350 0.088 0.000 0.191 107 E C 1.108 177.652 176.600 -0.094 0.000 0.985 107 E CA 0.545 56.860 56.400 -0.140 0.000 0.801 107 E CB -0.236 29.341 29.700 -0.204 0.000 0.750 107 E HN 0.051 nan 8.360 nan 0.000 0.452 111 S N 0.441 116.152 115.700 0.018 0.000 2.558 111 S HA 0.326 4.849 4.470 0.088 0.000 0.217 111 S C 0.761 175.360 174.600 -0.002 0.000 0.975 111 S CA 0.053 58.257 58.200 0.006 0.000 0.912 111 S CB 0.228 63.437 63.200 0.014 0.000 0.776 111 S HN 0.124 nan 8.310 nan 0.000 0.526 112 K N 2.078 122.474 120.400 -0.006 0.000 2.185 112 K HA 0.390 4.763 4.320 0.088 0.000 0.271 112 K C -0.193 176.386 176.600 -0.035 0.000 1.013 112 K CA -0.080 56.200 56.287 -0.011 0.000 0.943 112 K CB 0.925 33.422 32.500 -0.005 0.000 0.998 112 K HN 0.369 nan 8.250 nan 0.000 0.468 113 E N 2.511 122.694 120.200 -0.028 0.000 2.195 113 E HA 0.328 4.731 4.350 0.088 0.000 0.271 113 E C -2.396 174.177 176.600 -0.044 0.000 0.923 113 E CA -2.316 54.059 56.400 -0.041 0.000 0.790 113 E CB 1.732 31.421 29.700 -0.019 0.000 1.155 113 E HN 0.158 nan 8.360 nan 0.000 0.402 114 P HA 0.006 nan 4.420 nan 0.000 0.269 114 P C -0.991 176.392 177.300 0.138 0.000 1.209 114 P CA -0.013 63.047 63.100 -0.067 0.000 0.776 114 P CB 0.431 32.058 31.700 -0.123 0.000 0.876 115 N N 0.562 119.471 118.700 0.348 0.000 2.538 115 N HA 0.439 5.232 4.740 0.088 0.000 0.292 115 N C 0.971 176.518 175.510 0.060 0.000 1.262 115 N CA -0.700 52.425 53.050 0.125 0.000 0.976 115 N CB -0.239 38.280 38.487 0.053 0.000 1.161 115 N HN 0.213 nan 8.380 nan 0.000 0.598 116 A N -0.805 122.016 122.820 0.002 0.000 2.019 116 A HA 0.023 4.397 4.320 0.088 0.000 0.219 116 A C 1.978 179.530 177.584 -0.054 0.000 1.164 116 A CA 1.718 53.743 52.037 -0.018 0.000 0.644 116 A CB -1.725 17.258 19.000 -0.027 0.000 0.805 116 A HN 0.785 nan 8.150 nan 0.000 0.449 117 G N -0.681 108.051 108.800 -0.113 0.000 2.480 117 G HA2 -0.288 3.725 3.960 0.088 0.000 0.216 117 G HA3 -0.288 3.725 3.960 0.088 0.000 0.216 117 G C 1.459 176.273 174.900 -0.143 0.000 1.200 117 G CA 1.108 46.096 45.100 -0.188 0.000 0.782 117 G HN 0.679 nan 8.290 nan 0.000 0.554 118 H N 0.700 119.746 119.070 -0.039 0.000 2.352 118 H HA -0.024 4.584 4.556 0.087 0.000 0.299 118 H C 2.868 178.206 175.328 0.017 0.000 1.097 118 H CA 1.396 57.439 56.048 -0.009 0.000 1.311 118 H CB -0.042 29.673 29.762 -0.078 0.000 1.377 118 H HN 0.199 nan 8.280 nan 0.000 0.504 119 R N 0.646 121.217 120.500 0.118 0.000 2.075 119 R HA 0.009 4.402 4.340 0.088 0.000 0.232 119 R C 2.509 178.826 176.300 0.028 0.000 1.126 119 R CA 0.951 57.087 56.100 0.060 0.000 0.963 119 R CB -0.776 29.543 30.300 0.032 0.000 0.858 119 R HN 0.297 nan 8.270 nan 0.000 0.435 120 A N 1.270 124.087 122.820 -0.005 0.000 1.940 120 A HA -0.136 4.237 4.320 0.088 0.000 0.219 120 A C 2.296 179.869 177.584 -0.020 0.000 1.176 120 A CA 1.277 53.294 52.037 -0.034 0.000 0.631 120 A CB -0.504 18.441 19.000 -0.092 0.000 0.814 120 A HN 0.200 nan 8.150 nan 0.000 0.446 121 I N -0.653 119.916 120.570 -0.002 0.000 2.286 121 I HA -0.216 4.007 4.170 0.088 0.000 0.245 121 I C 2.947 179.091 176.117 0.044 0.000 1.104 121 I CA 0.950 62.261 61.300 0.018 0.000 1.397 121 I CB -0.280 37.751 38.000 0.053 0.000 1.072 121 I HN 0.355 nan 8.210 nan 0.000 0.417 122 A N 0.486 123.345 122.820 0.065 0.000 1.873 122 A HA -0.201 4.172 4.320 0.088 0.000 0.215 122 A C 2.180 179.783 177.584 0.032 0.000 1.186 122 A CA 1.553 53.620 52.037 0.050 0.000 0.616 122 A CB -0.561 18.474 19.000 0.057 0.000 0.823 122 A HN 0.384 nan 8.150 nan 0.000 0.442 123 E N -0.919 119.299 120.200 0.030 0.000 2.110 123 E HA -0.196 4.208 4.350 0.088 0.000 0.193 123 E C 2.055 178.681 176.600 0.042 0.000 0.988 123 E CA 1.130 57.547 56.400 0.027 0.000 0.804 123 E CB -0.433 29.280 29.700 0.022 0.000 0.745 123 E HN 0.707 nan 8.360 nan 0.000 0.458 124 C N 1.292 120.628 119.300 0.060 0.000 2.413 124 C HA -0.192 4.321 4.460 0.088 0.000 0.276 124 C C 2.634 177.670 174.990 0.077 0.000 1.236 124 C CA 1.467 60.551 59.018 0.109 0.000 1.735 124 C CB -0.773 27.055 27.740 0.147 0.000 2.031 124 C HN 0.516 nan 8.230 nan 0.000 0.474 125 E N -0.016 120.213 120.200 0.048 0.000 2.058 125 E HA -0.262 4.141 4.350 0.088 0.000 0.194 125 E C 2.187 178.790 176.600 0.004 0.000 0.997 125 E CA 2.412 58.823 56.400 0.019 0.000 0.801 125 E CB -0.302 29.402 29.700 0.007 0.000 0.746 125 E HN 0.861 nan 8.360 nan 0.000 0.450 126 T N -1.149 113.409 114.554 0.007 0.000 2.777 126 T HA -0.172 4.231 4.350 0.088 0.000 0.266 126 T C 2.063 176.760 174.700 -0.005 0.000 1.040 126 T CA 1.269 63.367 62.100 -0.003 0.000 1.141 126 T CB -0.327 68.540 68.868 -0.002 0.000 0.868 126 T HN 0.136 nan 8.240 nan 0.000 0.444 127 R N 0.138 120.641 120.500 0.005 0.000 2.070 127 R HA 0.033 4.426 4.340 0.088 0.000 0.233 127 R C 2.393 178.683 176.300 -0.016 0.000 1.137 127 R CA 1.306 57.407 56.100 0.002 0.000 0.945 127 R CB -0.545 29.768 30.300 0.022 0.000 0.845 127 R HN 0.339 nan 8.270 nan 0.000 0.430 128 L N 0.215 121.427 121.223 -0.018 0.000 2.131 128 L HA -0.030 4.364 4.340 0.088 0.000 0.210 128 L C 2.370 179.211 176.870 -0.047 0.000 1.092 128 L CA 2.022 56.833 54.840 -0.049 0.000 0.759 128 L CB -0.881 41.145 42.059 -0.055 0.000 0.903 128 L HN 0.428 nan 8.230 nan 0.000 0.435 129 G N -1.207 107.572 108.800 -0.036 0.000 2.509 129 G HA2 -0.216 3.797 3.960 0.088 0.000 0.218 129 G HA3 -0.216 3.797 3.960 0.088 0.000 0.218 129 G C 1.695 176.573 174.900 -0.038 0.000 1.124 129 G CA 0.394 45.469 45.100 -0.041 0.000 0.776 129 G HN 0.353 nan 8.290 nan 0.000 0.547 130 K N -0.306 120.074 120.400 -0.033 0.000 2.296 130 K HA 0.056 4.429 4.320 0.088 0.000 0.200 130 K C 2.066 178.645 176.600 -0.035 0.000 1.048 130 K CA 0.547 56.815 56.287 -0.031 0.000 0.966 130 K CB 0.151 32.636 32.500 -0.025 0.000 0.754 130 K HN 0.301 nan 8.250 nan 0.000 0.466 131 Q N -0.452 119.322 119.800 -0.043 0.000 2.247 131 Q HA 0.129 4.522 4.340 0.088 0.000 0.204 131 Q C 0.406 176.375 176.000 -0.051 0.000 0.872 131 Q CA 0.182 55.957 55.803 -0.048 0.000 0.951 131 Q CB 1.134 29.837 28.738 -0.059 0.000 1.099 131 Q HN 0.413 nan 8.270 nan 0.000 0.501 132 G N 1.818 110.587 108.800 -0.051 0.000 2.179 132 G HA2 -0.310 3.703 3.960 0.088 0.000 0.257 132 G HA3 -0.310 3.703 3.960 0.088 0.000 0.257 132 G C -0.136 174.725 174.900 -0.065 0.000 1.010 132 G CA 0.053 45.120 45.100 -0.056 0.000 0.736 132 G HN 0.196 nan 8.290 nan 0.000 0.513 133 R N -0.472 119.986 120.500 -0.070 0.000 2.460 133 R HA 0.576 4.969 4.340 0.088 0.000 0.303 133 R C 0.323 176.571 176.300 -0.087 0.000 0.968 133 R CA -0.897 55.158 56.100 -0.076 0.000 0.889 133 R CB 1.507 31.757 30.300 -0.084 0.000 1.123 133 R HN 0.295 nan 8.270 nan 0.000 0.455 134 R N 1.876 122.307 120.500 -0.116 0.000 2.407 134 R HA 0.431 4.824 4.340 0.088 0.000 0.303 134 R C -1.184 175.058 176.300 -0.098 0.000 0.981 134 R CA -0.461 55.530 56.100 -0.182 0.000 0.905 134 R CB 1.251 31.292 30.300 -0.432 0.000 1.099 134 R HN 0.327 nan 8.270 nan 0.000 0.459 135 V N 5.119 124.996 119.914 -0.061 0.000 2.638 135 V HA 0.463 4.636 4.120 0.088 0.000 0.306 135 V C -1.022 175.062 176.094 -0.017 0.000 1.052 135 V CA -0.778 61.528 62.300 0.010 0.000 0.885 135 V CB 1.775 33.618 31.823 0.033 0.000 0.999 135 V HN 0.598 nan 8.190 nan 0.000 0.424 136 V N 5.911 125.835 119.914 0.016 0.000 2.709 136 V HA 0.682 4.855 4.120 0.088 0.000 0.308 136 V C -0.852 175.229 176.094 -0.022 0.000 1.062 136 V CA -0.354 61.941 62.300 -0.007 0.000 0.901 136 V CB 2.464 34.294 31.823 0.012 0.000 1.003 136 V HN 0.626 nan 8.190 nan 0.000 0.425 137 V N 7.773 127.641 119.914 -0.078 0.000 2.394 137 V HA 0.507 4.680 4.120 0.088 0.000 0.282 137 V C 0.007 176.039 176.094 -0.103 0.000 1.031 137 V CA -0.357 61.857 62.300 -0.143 0.000 0.881 137 V CB 1.500 33.122 31.823 -0.335 0.000 0.982 137 V HN 0.698 nan 8.190 nan 0.000 0.451 138 I N 4.287 124.820 120.570 -0.062 0.000 2.328 138 I HA 0.387 4.610 4.170 0.088 0.000 0.287 138 I C 0.171 176.295 176.117 0.011 0.000 1.012 138 I CA 0.085 61.375 61.300 -0.017 0.000 1.195 138 I CB 1.607 39.612 38.000 0.008 0.000 1.350 138 I HN 0.579 nan 8.210 nan 0.000 0.464 139 T N 4.106 118.664 114.554 0.007 0.000 2.863 139 T HA 0.282 4.685 4.350 0.088 0.000 0.285 139 T C 0.489 175.179 174.700 -0.018 0.000 1.009 139 T CA -0.325 61.803 62.100 0.047 0.000 0.989 139 T CB 1.768 70.728 68.868 0.154 0.000 1.004 139 T HN 0.641 nan 8.240 nan 0.000 0.455 140 Q N 1.725 121.509 119.800 -0.026 0.000 2.424 140 Q HA 0.157 4.550 4.340 0.088 0.000 0.204 140 Q C 0.153 176.203 176.000 0.083 0.000 0.933 140 Q CA 0.151 55.873 55.803 -0.136 0.000 0.929 140 Q CB 0.273 28.991 28.738 -0.033 0.000 1.037 140 Q HN 0.511 nan 8.270 nan 0.000 0.511 141 N N 1.031 119.799 118.700 0.113 0.000 2.530 141 N HA 0.100 4.893 4.740 0.088 0.000 0.277 141 N C 0.587 176.168 175.510 0.119 0.000 1.168 141 N CA 0.112 53.241 53.050 0.131 0.000 0.979 141 N CB 0.896 39.462 38.487 0.132 0.000 1.141 141 N HN 0.202 nan 8.380 nan 0.000 0.459 142 I N -2.324 118.305 120.570 0.098 0.000 3.974 142 I HA 0.222 4.445 4.170 0.088 0.000 0.334 142 I C 0.369 176.541 176.117 0.092 0.000 1.437 142 I CA -0.251 61.093 61.300 0.074 0.000 1.113 142 I CB 0.002 38.020 38.000 0.030 0.000 1.063 142 I HN 0.208 nan 8.210 nan 0.000 0.400 143 D N 0.571 121.035 120.400 0.107 0.000 2.347 143 D HA -0.130 4.563 4.640 0.088 0.000 0.213 143 D C 1.076 177.499 176.300 0.205 0.000 0.985 143 D CA 0.334 54.415 54.000 0.135 0.000 0.879 143 D CB -0.178 40.663 40.800 0.069 0.000 0.919 143 D HN 0.411 nan 8.370 nan 0.000 0.526 144 E N -0.905 119.394 120.200 0.166 0.000 3.370 144 E HA -0.222 4.181 4.350 0.088 0.000 0.291 144 E C 1.086 177.671 176.600 -0.024 0.000 0.916 144 E CA 0.345 56.823 56.400 0.129 0.000 0.981 144 E CB -1.326 28.507 29.700 0.221 0.000 1.498 144 E HN 0.450 nan 8.360 nan 0.000 0.452 145 L N -0.256 120.883 121.223 -0.141 0.000 2.191 145 L HA -0.191 4.202 4.340 0.088 0.000 0.212 145 L C 2.375 178.958 176.870 -0.478 0.000 1.103 145 L CA 1.206 55.798 54.840 -0.413 0.000 0.769 145 L CB -0.506 41.139 42.059 -0.689 0.000 0.908 145 L HN 0.254 nan 8.230 nan 0.000 0.438 146 H N -0.326 118.646 119.070 -0.163 0.000 2.293 146 H HA -0.180 4.430 4.556 0.090 0.000 0.300 146 H C 2.400 177.699 175.328 -0.047 0.000 1.082 146 H CA 1.647 57.672 56.048 -0.038 0.000 1.308 146 H CB -0.096 29.692 29.762 0.044 0.000 1.375 146 H HN 0.123 nan 8.280 nan 0.000 0.495 147 R N 1.433 121.989 120.500 0.094 0.000 2.103 147 R HA -0.121 4.272 4.340 0.088 0.000 0.242 147 R C 2.340 178.613 176.300 -0.046 0.000 1.142 147 R CA 1.634 57.747 56.100 0.022 0.000 0.960 147 R CB -0.246 30.072 30.300 0.029 0.000 0.858 147 R HN 0.196 nan 8.270 nan 0.000 0.439 148 K N -0.976 119.367 120.400 -0.095 0.000 2.209 148 K HA -0.064 4.309 4.320 0.088 0.000 0.204 148 K C 1.536 178.074 176.600 -0.103 0.000 1.048 148 K CA 1.327 57.534 56.287 -0.134 0.000 0.940 148 K CB -0.082 32.311 32.500 -0.178 0.000 0.729 148 K HN 0.296 nan 8.250 nan 0.000 0.451 149 A N -0.456 122.315 122.820 -0.081 0.000 2.169 149 A HA 0.163 4.536 4.320 0.088 0.000 0.212 149 A C 1.351 178.933 177.584 -0.003 0.000 1.153 149 A CA 1.025 53.045 52.037 -0.029 0.000 0.756 149 A CB -0.099 18.917 19.000 0.026 0.000 0.813 149 A HN 0.497 nan 8.150 nan 0.000 0.471 150 G N -2.006 106.789 108.800 -0.009 0.000 2.184 150 G HA2 -0.186 3.827 3.960 0.088 0.000 0.206 150 G HA3 -0.186 3.827 3.960 0.088 0.000 0.206 150 G C 0.337 175.242 174.900 0.008 0.000 0.995 150 G CA 0.115 45.211 45.100 -0.007 0.000 0.651 150 G HN 0.522 nan 8.290 nan 0.000 0.511 151 T N 2.141 116.715 114.554 0.034 0.000 2.831 151 T HA 0.319 4.723 4.350 0.088 0.000 0.291 151 T C 1.383 176.089 174.700 0.009 0.000 0.981 151 T CA 0.504 62.621 62.100 0.028 0.000 1.174 151 T CB 1.117 70.016 68.868 0.052 0.000 0.929 151 T HN 0.188 nan 8.240 nan 0.000 0.532 152 K N 2.189 122.586 120.400 -0.005 0.000 2.313 152 K HA 0.116 4.489 4.320 0.088 0.000 0.197 152 K C 0.235 176.826 176.600 -0.015 0.000 1.061 152 K CA 0.357 56.638 56.287 -0.010 0.000 0.980 152 K CB 0.194 32.684 32.500 -0.016 0.000 0.888 152 K HN 0.335 nan 8.250 nan 0.000 0.502 153 N N 1.768 120.453 118.700 -0.025 0.000 2.602 153 N HA 0.156 4.949 4.740 0.088 0.000 0.238 153 N C -1.075 174.412 175.510 -0.039 0.000 1.084 153 N CA -0.154 52.876 53.050 -0.033 0.000 0.952 153 N CB 0.570 39.030 38.487 -0.044 0.000 1.244 153 N HN -0.009 nan 8.380 nan 0.000 0.512 154 L N 2.447 123.653 121.223 -0.028 0.000 2.438 154 L HA 0.532 4.925 4.340 0.088 0.000 0.270 154 L C -1.503 175.357 176.870 -0.017 0.000 0.972 154 L CA -0.514 54.306 54.840 -0.033 0.000 0.831 154 L CB 1.571 43.626 42.059 -0.008 0.000 1.273 154 L HN 0.297 nan 8.230 nan 0.000 0.405 155 L N 4.861 126.069 121.223 -0.025 0.000 2.276 155 L HA 0.480 4.873 4.340 0.088 0.000 0.286 155 L C -0.156 176.710 176.870 -0.007 0.000 1.024 155 L CA -0.318 54.513 54.840 -0.016 0.000 0.826 155 L CB 1.300 43.340 42.059 -0.032 0.000 1.211 155 L HN 0.583 nan 8.230 nan 0.000 0.422 156 E N 4.112 124.316 120.200 0.008 0.000 1.986 156 E HA 0.111 4.514 4.350 0.088 0.000 0.264 156 E C 1.088 177.677 176.600 -0.019 0.000 1.023 156 E CA -0.189 56.218 56.400 0.011 0.000 0.834 156 E CB 0.953 30.677 29.700 0.041 0.000 1.111 156 E HN 0.655 nan 8.360 nan 0.000 0.417 157 I N -0.373 120.157 120.570 -0.067 0.000 3.111 157 I HA -0.074 4.149 4.170 0.088 0.000 0.272 157 I C 0.895 176.987 176.117 -0.043 0.000 1.268 157 I CA 0.991 62.246 61.300 -0.075 0.000 1.467 157 I CB -0.040 37.918 38.000 -0.069 0.000 1.087 157 I HN 0.427 nan 8.210 nan 0.000 0.467 158 H N 1.182 120.223 119.070 -0.047 0.000 2.672 158 H HA 0.456 5.065 4.556 0.088 0.000 0.277 158 H C 1.119 176.335 175.328 -0.187 0.000 1.074 158 H CA -0.099 55.883 56.048 -0.110 0.000 1.173 158 H CB 0.542 30.256 29.762 -0.080 0.000 1.558 158 H HN 0.586 nan 8.280 nan 0.000 0.539 159 G N 0.825 109.575 108.800 -0.083 0.000 2.568 159 G HA2 -0.203 3.810 3.960 0.088 0.000 0.222 159 G HA3 -0.203 3.810 3.960 0.088 0.000 0.222 159 G C -0.623 174.237 174.900 -0.066 0.000 1.321 159 G CA -0.215 44.767 45.100 -0.197 0.000 0.893 159 G HN 0.381 nan 8.290 nan 0.000 0.569 160 S N -1.762 113.891 115.700 -0.077 0.000 2.533 160 S HA 0.592 5.115 4.470 0.088 0.000 0.271 160 S C 1.064 175.607 174.600 -0.094 0.000 1.143 160 S CA 0.149 58.349 58.200 -0.001 0.000 0.891 160 S CB 1.442 64.700 63.200 0.097 0.000 1.105 160 S HN 1.094 nan 8.310 nan 0.000 0.468 161 L N 2.531 123.663 121.223 -0.153 0.000 2.275 161 L HA 0.085 4.478 4.340 0.088 0.000 0.215 161 L C 0.485 176.981 176.870 -0.624 0.000 1.119 161 L CA 1.212 55.793 54.840 -0.432 0.000 0.790 161 L CB -0.311 41.343 42.059 -0.675 0.000 0.919 161 L HN 0.668 nan 8.230 nan 0.000 0.443 162 F N -0.283 119.634 119.950 -0.055 0.000 2.730 162 F HA 0.265 4.842 4.527 0.084 0.000 0.295 162 F C 0.551 176.194 175.800 -0.260 0.000 1.143 162 F CA -0.216 57.674 58.000 -0.182 0.000 1.367 162 F CB -0.022 38.865 39.000 -0.188 0.000 0.970 162 F HN -0.182 nan 8.300 nan 0.000 0.514 163 K N 0.022 120.391 120.400 -0.051 0.000 2.426 163 K HA 0.598 4.971 4.320 0.088 0.000 0.251 163 K C -0.166 176.414 176.600 -0.034 0.000 0.941 163 K CA -0.787 55.471 56.287 -0.048 0.000 0.808 163 K CB 2.436 34.953 32.500 0.029 0.000 1.265 163 K HN 0.041 nan 8.250 nan 0.000 0.432 164 T N -1.043 113.482 114.554 -0.049 0.000 2.932 164 T HA 0.604 5.007 4.350 0.088 0.000 0.289 164 T C -0.655 173.986 174.700 -0.098 0.000 1.039 164 T CA -1.005 61.087 62.100 -0.013 0.000 1.024 164 T CB 1.931 70.834 68.868 0.058 0.000 1.090 164 T HN 0.593 nan 8.240 nan 0.000 0.496 165 R N 0.292 120.746 120.500 -0.077 0.000 2.574 165 R HA 0.572 4.965 4.340 0.088 0.000 0.288 165 R C -1.088 175.185 176.300 -0.045 0.000 1.004 165 R CA -0.776 55.259 56.100 -0.109 0.000 0.895 165 R CB 1.642 31.887 30.300 -0.093 0.000 1.191 165 R HN 0.942 nan 8.270 nan 0.000 0.444 166 C N 4.155 123.436 119.300 -0.032 0.000 2.566 166 C HA 0.171 4.684 4.460 0.088 0.000 0.393 166 C C 2.011 177.013 174.990 0.019 0.000 1.309 166 C CA 0.098 59.124 59.018 0.014 0.000 1.801 166 C CB 0.079 27.823 27.740 0.008 0.000 2.493 166 C HN 0.980 nan 8.230 nan 0.000 0.575 167 T N 2.288 116.881 114.554 0.066 0.000 3.007 167 T HA -0.071 4.332 4.350 0.088 0.000 0.270 167 T C 1.535 176.272 174.700 0.061 0.000 1.107 167 T CA 1.641 63.787 62.100 0.077 0.000 1.118 167 T CB -0.044 68.928 68.868 0.173 0.000 0.889 167 T HN 0.656 nan 8.240 nan 0.000 0.506 168 S N 1.008 116.740 115.700 0.052 0.000 2.370 168 S HA 0.037 4.561 4.470 0.088 0.000 0.214 168 S C 2.317 176.929 174.600 0.020 0.000 1.033 168 S CA 0.712 58.934 58.200 0.037 0.000 0.941 168 S CB -0.413 62.809 63.200 0.036 0.000 0.886 168 S HN 0.902 nan 8.310 nan 0.000 0.521 169 C N 1.171 120.478 119.300 0.012 0.000 2.696 169 C HA 0.620 5.133 4.460 0.088 0.000 0.264 169 C C 1.842 176.826 174.990 -0.010 0.000 1.288 169 C CA -0.176 58.842 59.018 0.001 0.000 1.717 169 C CB -0.824 26.915 27.740 -0.001 0.000 1.893 169 C HN 0.714 nan 8.230 nan 0.000 0.577 170 G N 1.078 109.870 108.800 -0.014 0.000 2.168 170 G HA2 -0.226 3.787 3.960 0.088 0.000 0.263 170 G HA3 -0.226 3.787 3.960 0.088 0.000 0.263 170 G C 0.023 174.889 174.900 -0.057 0.000 0.977 170 G CA 0.360 45.441 45.100 -0.032 0.000 0.659 170 G HN 0.828 nan 8.290 nan 0.000 0.533 171 V N 0.680 120.561 119.914 -0.055 0.000 2.585 171 V HA 0.360 4.533 4.120 0.088 0.000 0.296 171 V C 1.030 177.048 176.094 -0.126 0.000 1.035 171 V CA -0.087 62.168 62.300 -0.076 0.000 1.084 171 V CB 1.565 33.357 31.823 -0.051 0.000 0.953 171 V HN 0.243 nan 8.190 nan 0.000 0.483 172 V N 4.695 124.500 119.914 -0.183 0.000 2.472 172 V HA 0.859 5.032 4.120 0.088 0.000 0.290 172 V C 0.346 176.322 176.094 -0.196 0.000 1.037 172 V CA -0.116 62.002 62.300 -0.303 0.000 0.908 172 V CB 1.516 33.028 31.823 -0.519 0.000 0.985 172 V HN 1.074 nan 8.190 nan 0.000 0.454 173 A N 3.655 126.372 122.820 -0.171 0.000 2.556 173 A HA 0.762 5.135 4.320 0.088 0.000 0.294 173 A C -0.673 176.847 177.584 -0.107 0.000 1.091 173 A CA -0.788 51.186 52.037 -0.106 0.000 0.704 173 A CB 1.297 20.257 19.000 -0.066 0.000 1.300 173 A HN 0.767 nan 8.150 nan 0.000 0.406 174 E N 1.071 121.219 120.200 -0.086 0.000 2.343 174 E HA 0.326 4.729 4.350 0.088 0.000 0.269 174 E C -0.825 175.632 176.600 -0.239 0.000 1.047 174 E CA -0.435 55.861 56.400 -0.173 0.000 0.874 174 E CB 0.878 30.540 29.700 -0.064 0.000 1.033 174 E HN 0.464 nan 8.360 nan 0.000 0.409 175 N N 2.222 120.656 118.700 -0.442 0.000 2.572 175 N HA 0.085 4.878 4.740 0.088 0.000 0.287 175 N C -1.461 173.850 175.510 -0.331 0.000 1.136 175 N CA -0.149 52.741 53.050 -0.267 0.000 0.900 175 N CB 0.645 39.083 38.487 -0.082 0.000 1.484 175 N HN 0.420 nan 8.380 nan 0.000 0.526 176 Y N 1.050 121.448 120.300 0.163 0.000 2.531 176 Y HA 0.302 4.903 4.550 0.086 0.000 0.249 176 Y C 1.038 177.023 175.900 0.142 0.000 1.168 176 Y CA -0.265 57.936 58.100 0.167 0.000 1.226 176 Y CB 0.418 38.885 38.460 0.012 0.000 1.177 176 Y HN 0.257 nan 8.280 nan 0.000 0.527 177 K N 1.558 122.086 120.400 0.213 0.000 2.350 177 K HA 0.227 4.600 4.320 0.088 0.000 0.279 177 K C -0.071 176.634 176.600 0.175 0.000 1.027 177 K CA 0.081 56.464 56.287 0.160 0.000 0.969 177 K CB 0.582 33.142 32.500 0.100 0.000 0.954 177 K HN 0.065 nan 8.250 nan 0.000 0.474 178 S N 5.918 121.712 115.700 0.157 0.000 2.640 178 S HA 0.433 4.957 4.470 0.088 0.000 0.320 178 S C -2.300 172.388 174.600 0.147 0.000 1.097 178 S CA -1.419 56.885 58.200 0.174 0.000 1.092 178 S CB 0.910 64.200 63.200 0.150 0.000 0.988 178 S HN 0.556 nan 8.310 nan 0.000 0.470 179 P HA 0.297 nan 4.420 nan 0.000 0.276 179 P C 1.122 178.503 177.300 0.135 0.000 1.252 179 P CA -0.746 62.507 63.100 0.255 0.000 0.802 179 P CB 0.803 32.593 31.700 0.150 0.000 1.035 180 I N 0.197 120.849 120.570 0.137 0.000 2.361 180 I HA -0.122 4.101 4.170 0.088 0.000 0.251 180 I C 0.561 176.630 176.117 -0.081 0.000 1.133 180 I CA 1.176 62.488 61.300 0.019 0.000 1.413 180 I CB 0.030 38.011 38.000 -0.031 0.000 1.073 180 I HN 0.498 nan 8.210 nan 0.000 0.424 181 C N -3.258 115.969 119.300 -0.122 0.000 2.994 181 C HA 0.530 5.043 4.460 0.088 0.000 0.305 181 C C -1.558 173.370 174.990 -0.102 0.000 1.251 181 C CA -1.574 57.370 59.018 -0.124 0.000 1.478 181 C CB 0.742 28.370 27.740 -0.187 0.000 1.922 181 C HN 0.011 nan 8.230 nan 0.000 0.472 182 P HA -0.085 nan 4.420 nan 0.000 0.216 182 P C 1.661 178.925 177.300 -0.060 0.000 1.150 182 P CA 2.956 66.029 63.100 -0.046 0.000 0.843 182 P CB 0.020 31.702 31.700 -0.030 0.000 0.787 183 A N -1.206 121.569 122.820 -0.075 0.000 2.067 183 A HA -0.091 4.282 4.320 0.088 0.000 0.219 183 A C 2.057 179.588 177.584 -0.088 0.000 1.158 183 A CA 1.089 53.088 52.037 -0.063 0.000 0.661 183 A CB -1.401 17.566 19.000 -0.055 0.000 0.801 183 A HN 0.163 nan 8.150 nan 0.000 0.452 184 L N -0.301 120.818 121.223 -0.173 0.000 2.492 184 L HA 0.041 4.434 4.340 0.088 0.000 0.223 184 L C 1.352 177.998 176.870 -0.373 0.000 1.132 184 L CA 0.059 54.705 54.840 -0.324 0.000 0.850 184 L CB -0.034 41.712 42.059 -0.521 0.000 0.966 184 L HN 0.366 nan 8.230 nan 0.000 0.454 185 S N 0.361 115.963 115.700 -0.163 0.000 2.596 185 S HA 0.138 4.661 4.470 0.088 0.000 0.298 185 S C 1.365 175.995 174.600 0.049 0.000 1.255 185 S CA 0.686 58.875 58.200 -0.017 0.000 1.083 185 S CB 0.086 63.297 63.200 0.018 0.000 0.837 185 S HN 0.651 nan 8.310 nan 0.000 0.499 186 G N 4.139 113.035 108.800 0.160 0.000 2.184 186 G HA2 -0.213 3.801 3.960 0.088 0.000 0.264 186 G HA3 -0.213 3.801 3.960 0.088 0.000 0.264 186 G C 0.222 175.239 174.900 0.194 0.000 0.975 186 G CA 0.584 45.789 45.100 0.174 0.000 0.642 186 G HN 0.688 nan 8.290 nan 0.000 0.536 187 K N -0.503 120.018 120.400 0.201 0.000 2.419 187 K HA 0.652 5.025 4.320 0.088 0.000 0.246 187 K C 1.499 178.354 176.600 0.424 0.000 1.037 187 K CA 0.054 56.482 56.287 0.236 0.000 0.982 187 K CB 0.405 32.996 32.500 0.151 0.000 1.283 187 K HN 1.159 nan 8.250 nan 0.000 0.500 188 G N -0.552 108.521 108.800 0.456 0.000 2.179 188 G HA2 -0.301 3.712 3.960 0.088 0.000 0.260 188 G HA3 -0.301 3.712 3.960 0.088 0.000 0.260 188 G C 0.335 175.548 174.900 0.521 0.000 0.977 188 G CA 0.368 45.863 45.100 0.658 0.000 0.641 188 G HN 0.816 nan 8.290 nan 0.000 0.533 189 A N 0.923 123.903 122.820 0.266 0.000 2.567 189 A HA 0.527 4.900 4.320 0.088 0.000 0.240 189 A C -0.020 177.466 177.584 -0.165 0.000 1.053 189 A CA 0.301 52.386 52.037 0.079 0.000 0.755 189 A CB 0.509 19.551 19.000 0.069 0.000 0.978 189 A HN 0.235 nan 8.150 nan 0.000 0.507 190 P HA 0.076 nan 4.420 nan 0.000 0.245 190 P C 0.040 177.119 177.300 -0.369 0.000 1.203 190 P CA 0.302 63.072 63.100 -0.550 0.000 0.792 190 P CB 0.235 31.653 31.700 -0.469 0.000 0.997 191 E N 1.678 121.753 120.200 -0.208 0.000 2.418 191 E HA 0.156 4.560 4.350 0.088 0.000 0.261 191 E C -2.132 174.363 176.600 -0.175 0.000 1.070 191 E CA -1.600 54.715 56.400 -0.142 0.000 0.931 191 E CB -1.043 28.612 29.700 -0.075 0.000 0.954 191 E HN 0.165 nan 8.360 nan 0.000 0.439 192 P HA 0.023 nan 4.420 nan 0.000 0.264 192 P C 0.579 177.806 177.300 -0.121 0.000 1.183 192 P CA 1.136 64.145 63.100 -0.152 0.000 0.763 192 P CB 0.566 32.192 31.700 -0.123 0.000 0.807 193 G N 1.315 110.043 108.800 -0.121 0.000 2.232 193 G HA2 -0.194 3.820 3.960 0.088 0.000 0.226 193 G HA3 -0.194 3.820 3.960 0.088 0.000 0.226 193 G C 0.281 175.134 174.900 -0.079 0.000 0.996 193 G CA -0.055 44.994 45.100 -0.086 0.000 0.626 193 G HN 0.614 nan 8.290 nan 0.000 0.509 194 T N 2.142 116.630 114.554 -0.111 0.000 2.869 194 T HA 0.546 4.949 4.350 0.088 0.000 0.295 194 T C 0.183 174.836 174.700 -0.078 0.000 0.987 194 T CA 0.149 62.193 62.100 -0.095 0.000 1.109 194 T CB 1.593 70.382 68.868 -0.131 0.000 0.932 194 T HN 0.351 nan 8.240 nan 0.000 0.518 195 Q N 1.606 121.394 119.800 -0.019 0.000 2.235 195 Q HA 0.215 4.609 4.340 0.088 0.000 0.256 195 Q C -0.649 175.393 176.000 0.069 0.000 0.951 195 Q CA -0.980 54.835 55.803 0.020 0.000 0.890 195 Q CB 1.224 29.977 28.738 0.025 0.000 1.279 195 Q HN 0.546 nan 8.270 nan 0.000 0.444 196 D N 1.025 121.491 120.400 0.110 0.000 2.531 196 D HA -0.032 4.662 4.640 0.088 0.000 0.239 196 D C 0.483 176.851 176.300 0.114 0.000 1.144 196 D CA 0.333 54.420 54.000 0.145 0.000 0.869 196 D CB 1.086 41.969 40.800 0.139 0.000 1.160 196 D HN 0.674 nan 8.370 nan 0.000 0.484 197 A N 2.108 125.009 122.820 0.135 0.000 2.066 197 A HA -0.055 4.318 4.320 0.088 0.000 0.218 197 A C 1.142 178.774 177.584 0.080 0.000 1.157 197 A CA 0.601 52.701 52.037 0.105 0.000 0.670 197 A CB -0.095 18.976 19.000 0.119 0.000 0.804 197 A HN 0.533 nan 8.150 nan 0.000 0.453 198 S N -0.840 114.910 115.700 0.083 0.000 3.559 198 S HA -0.168 4.355 4.470 0.088 0.000 0.369 198 S C 0.103 174.731 174.600 0.047 0.000 0.987 198 S CA 0.714 58.950 58.200 0.059 0.000 1.187 198 S CB -1.860 61.368 63.200 0.046 0.000 0.914 198 S HN 0.538 nan 8.310 nan 0.000 0.480 199 I N 1.747 122.349 120.570 0.054 0.000 2.598 199 I HA 0.122 4.345 4.170 0.088 0.000 0.284 199 I C -1.623 174.508 176.117 0.023 0.000 1.140 199 I CA -1.808 59.513 61.300 0.034 0.000 1.420 199 I CB 0.096 38.116 38.000 0.033 0.000 1.387 199 I HN 0.040 nan 8.210 nan 0.000 0.553 200 P HA -0.045 nan 4.420 nan 0.000 0.264 200 P C 0.964 178.265 177.300 0.002 0.000 1.183 200 P CA -0.045 63.059 63.100 0.006 0.000 0.763 200 P CB 0.566 32.267 31.700 0.003 0.000 0.807 201 V N 2.919 122.834 119.914 0.001 0.000 2.392 201 V HA -0.254 3.919 4.120 0.088 0.000 0.249 201 V C 1.822 177.917 176.094 0.001 0.000 1.059 201 V CA 1.953 64.254 62.300 0.002 0.000 1.051 201 V CB -1.142 30.678 31.823 -0.006 0.000 0.658 201 V HN 0.574 nan 8.190 nan 0.000 0.455 202 E N 0.169 120.369 120.200 -0.001 0.000 2.267 202 E HA -0.177 4.226 4.350 0.088 0.000 0.197 202 E C 1.936 178.525 176.600 -0.019 0.000 0.998 202 E CA 0.928 57.325 56.400 -0.005 0.000 0.830 202 E CB -0.180 29.518 29.700 -0.003 0.000 0.751 202 E HN 0.567 nan 8.360 nan 0.000 0.491 203 K N -0.209 120.175 120.400 -0.025 0.000 2.358 203 K HA 0.191 4.564 4.320 0.088 0.000 0.197 203 K C 0.282 176.832 176.600 -0.082 0.000 1.025 203 K CA -0.090 56.170 56.287 -0.044 0.000 1.104 203 K CB 0.537 33.018 32.500 -0.031 0.000 0.855 203 K HN 0.099 nan 8.250 nan 0.000 0.531 204 L N 1.935 123.103 121.223 -0.091 0.000 2.475 204 L HA 0.187 4.580 4.340 0.088 0.000 0.253 204 L C -2.158 174.557 176.870 -0.258 0.000 1.198 204 L CA -2.212 52.509 54.840 -0.197 0.000 0.814 204 L CB -0.196 41.795 42.059 -0.113 0.000 1.134 204 L HN -0.219 nan 8.230 nan 0.000 0.478 205 P HA 0.000 nan 4.420 nan 0.000 0.260 205 P C -1.135 176.080 177.300 -0.142 0.000 1.172 205 P CA 0.450 63.316 63.100 -0.390 0.000 0.760 205 P CB 0.358 31.616 31.700 -0.738 0.000 0.773 206 R N 2.197 122.646 120.500 -0.084 0.000 2.807 206 R HA 0.384 4.777 4.340 0.088 0.000 0.276 206 R C -0.593 175.699 176.300 -0.013 0.000 0.979 206 R CA -0.932 55.156 56.100 -0.020 0.000 0.928 206 R CB 1.011 31.299 30.300 -0.020 0.000 1.191 206 R HN 0.448 nan 8.270 nan 0.000 0.471 207 C N 1.524 120.829 119.300 0.008 0.000 2.637 207 C HA 0.151 4.664 4.460 0.088 0.000 0.418 207 C C 1.205 176.193 174.990 -0.004 0.000 1.319 207 C CA 0.048 59.068 59.018 0.004 0.000 1.949 207 C CB -0.418 27.330 27.740 0.013 0.000 2.639 207 C HN 0.774 nan 8.230 nan 0.000 0.594 208 E N 1.675 121.870 120.200 -0.008 0.000 2.474 208 E HA 0.043 4.446 4.350 0.088 0.000 0.195 208 E C 0.245 176.841 176.600 -0.007 0.000 1.039 208 E CA -0.079 56.316 56.400 -0.008 0.000 0.881 208 E CB 0.194 29.888 29.700 -0.010 0.000 0.970 208 E HN 0.707 nan 8.360 nan 0.000 0.486 209 E N 1.430 121.626 120.200 -0.007 0.000 2.452 209 E HA 0.057 4.460 4.350 0.088 0.000 0.261 209 E C -0.067 176.531 176.600 -0.004 0.000 0.987 209 E CA 0.020 56.416 56.400 -0.006 0.000 0.926 209 E CB 0.649 30.344 29.700 -0.008 0.000 0.934 209 E HN 0.133 nan 8.360 nan 0.000 0.452 210 A N 2.217 125.034 122.820 -0.003 0.000 2.545 210 A HA 0.335 4.708 4.320 0.088 0.000 0.253 210 A C 1.298 178.881 177.584 -0.001 0.000 1.074 210 A CA 0.701 52.737 52.037 -0.002 0.000 0.760 210 A CB -0.410 18.589 19.000 -0.002 0.000 1.005 210 A HN 0.802 nan 8.150 nan 0.000 0.506 211 G N 0.790 109.590 108.800 0.000 0.000 2.179 211 G HA2 -0.326 3.687 3.960 0.088 0.000 0.257 211 G HA3 -0.326 3.687 3.960 0.088 0.000 0.257 211 G C 0.889 175.791 174.900 0.004 0.000 1.010 211 G CA 0.823 45.924 45.100 0.002 0.000 0.736 211 G HN 1.519 nan 8.290 nan 0.000 0.513 212 C N -1.397 117.905 119.300 0.004 0.000 2.992 212 C HA 0.599 5.112 4.460 0.088 0.000 0.277 212 C C 2.795 177.791 174.990 0.011 0.000 1.564 212 C CA 2.195 61.217 59.018 0.007 0.000 1.722 212 C CB -0.567 27.177 27.740 0.006 0.000 1.895 212 C HN 2.310 nan 8.230 nan 0.000 0.701 213 G N 0.514 109.319 108.800 0.009 0.000 2.166 213 G HA2 -0.084 3.929 3.960 0.088 0.000 0.260 213 G HA3 -0.084 3.929 3.960 0.088 0.000 0.260 213 G C 0.523 175.435 174.900 0.021 0.000 0.986 213 G CA 0.708 45.814 45.100 0.010 0.000 0.683 213 G HN 1.175 nan 8.290 nan 0.000 0.527 214 G N -0.877 107.940 108.800 0.029 0.000 2.664 214 G HA2 0.511 4.524 3.960 0.088 0.000 0.242 214 G HA3 0.511 4.524 3.960 0.088 0.000 0.242 214 G C 0.294 175.238 174.900 0.073 0.000 1.225 214 G CA 0.027 45.156 45.100 0.049 0.000 0.849 214 G HN 1.162 nan 8.290 nan 0.000 0.581 215 L N 0.715 122.005 121.223 0.111 0.000 2.360 215 L HA 0.375 4.768 4.340 0.088 0.000 0.276 215 L C 0.186 177.206 176.870 0.249 0.000 1.121 215 L CA -0.134 54.814 54.840 0.179 0.000 0.845 215 L CB 0.346 42.530 42.059 0.209 0.000 1.143 215 L HN 0.331 nan 8.230 nan 0.000 0.452 216 L N 5.878 127.271 121.223 0.283 0.000 2.375 216 L HA 0.528 4.921 4.340 0.088 0.000 0.271 216 L C 0.325 177.550 176.870 0.592 0.000 1.107 216 L CA -0.661 54.372 54.840 0.321 0.000 0.806 216 L CB 0.949 43.157 42.059 0.248 0.000 1.146 216 L HN 0.756 nan 8.230 nan 0.000 0.447 217 R N 1.665 122.298 120.500 0.222 0.000 2.873 217 R HA 0.651 5.044 4.340 0.088 0.000 0.264 217 R C -2.842 173.243 176.300 -0.357 0.000 1.026 217 R CA -2.252 53.687 56.100 -0.269 0.000 1.002 217 R CB 0.620 30.406 30.300 -0.855 0.000 1.174 217 R HN 0.191 nan 8.270 nan 0.000 0.488 218 P HA -0.053 nan 4.420 nan 0.000 0.264 218 P C -0.981 175.910 177.300 -0.682 0.000 1.193 218 P CA 0.137 62.774 63.100 -0.772 0.000 0.763 218 P CB 0.265 31.186 31.700 -1.297 0.000 0.810 219 H N 3.976 122.743 119.070 -0.504 0.000 2.998 219 H HA 0.365 4.973 4.556 0.088 0.000 0.241 219 H C -0.319 174.746 175.328 -0.438 0.000 1.852 219 H CA -0.345 55.441 56.048 -0.437 0.000 1.419 219 H CB -0.950 28.657 29.762 -0.259 0.000 1.793 219 H HN 0.067 nan 8.280 nan 0.000 0.553 220 V N 1.114 120.566 119.914 -0.771 0.000 3.007 220 V HA 0.527 4.700 4.120 0.088 0.000 0.311 220 V C -0.601 175.061 176.094 -0.721 0.000 1.120 220 V CA -1.155 60.760 62.300 -0.642 0.000 0.980 220 V CB 1.919 33.464 31.823 -0.464 0.000 1.033 220 V HN 0.126 nan 8.190 nan 0.000 0.429 221 V N 3.450 123.098 119.914 -0.444 0.000 2.432 221 V HA 0.303 4.476 4.120 0.088 0.000 0.271 221 V C -0.184 175.751 176.094 -0.266 0.000 1.046 221 V CA -0.113 61.975 62.300 -0.353 0.000 0.945 221 V CB 0.615 32.312 31.823 -0.209 0.000 0.992 221 V HN 0.846 nan 8.190 nan 0.000 0.471 222 W N 3.130 124.279 121.300 -0.252 0.000 2.390 222 W HA 0.542 5.254 4.660 0.086 0.000 0.362 222 W C 0.163 176.555 176.519 -0.212 0.000 1.206 222 W CA -2.026 55.184 57.345 -0.225 0.000 1.355 222 W CB 0.475 29.864 29.460 -0.120 0.000 1.278 222 W HN 0.388 nan 8.180 nan 0.000 0.653 223 F N 1.375 121.419 119.950 0.156 0.000 2.608 223 F HA 0.283 4.861 4.527 0.086 0.000 0.380 223 F C 1.548 177.385 175.800 0.062 0.000 1.083 223 F CA 2.153 60.187 58.000 0.057 0.000 1.266 223 F CB -0.199 38.809 39.000 0.013 0.000 1.076 223 F HN 0.636 nan 8.300 nan 0.000 0.574 224 G N 1.669 110.596 108.800 0.212 0.000 2.199 224 G HA2 -0.261 3.752 3.960 0.088 0.000 0.254 224 G HA3 -0.261 3.752 3.960 0.088 0.000 0.254 224 G C 0.047 175.000 174.900 0.090 0.000 0.982 224 G CA -0.148 45.032 45.100 0.133 0.000 0.632 224 G HN 0.586 nan 8.290 nan 0.000 0.529 225 E N 0.611 120.856 120.200 0.074 0.000 2.242 225 E HA 0.419 4.822 4.350 0.088 0.000 0.275 225 E C -0.221 176.382 176.600 0.006 0.000 1.002 225 E CA -0.941 55.478 56.400 0.031 0.000 0.841 225 E CB 0.583 30.285 29.700 0.003 0.000 1.109 225 E HN 0.190 nan 8.360 nan 0.000 0.394 226 N N 1.591 120.293 118.700 0.004 0.000 2.518 226 N HA 0.109 4.902 4.740 0.088 0.000 0.266 226 N C -0.509 174.999 175.510 -0.004 0.000 1.196 226 N CA -0.205 52.851 53.050 0.010 0.000 0.947 226 N CB 0.441 38.936 38.487 0.013 0.000 1.098 226 N HN 0.233 nan 8.380 nan 0.000 0.450 227 L N 1.054 122.293 121.223 0.026 0.000 2.473 227 L HA 0.032 4.425 4.340 0.088 0.000 0.268 227 L C 0.954 177.834 176.870 0.017 0.000 1.215 227 L CA 0.135 54.994 54.840 0.032 0.000 0.823 227 L CB 0.090 42.203 42.059 0.090 0.000 1.099 227 L HN 0.460 nan 8.230 nan 0.000 0.483 228 D N 2.546 122.948 120.400 0.003 0.000 2.358 228 D HA 0.087 4.780 4.640 0.088 0.000 0.258 228 D C -1.707 174.604 176.300 0.018 0.000 1.223 228 D CA -1.686 52.317 54.000 0.005 0.000 0.886 228 D CB 1.179 41.981 40.800 0.003 0.000 1.120 228 D HN 0.210 nan 8.370 nan 0.000 0.482 229 P HA -0.225 nan 4.420 nan 0.000 0.218 229 P C 0.860 178.168 177.300 0.013 0.000 1.154 229 P CA 2.082 65.193 63.100 0.019 0.000 0.872 229 P CB 0.168 31.877 31.700 0.015 0.000 0.790 230 A N -1.436 121.390 122.820 0.010 0.000 1.968 230 A HA -0.101 4.272 4.320 0.088 0.000 0.217 230 A C 2.158 179.743 177.584 0.001 0.000 1.169 230 A CA 1.080 53.121 52.037 0.005 0.000 0.638 230 A CB -1.325 17.679 19.000 0.006 0.000 0.812 230 A HN 0.137 nan 8.150 nan 0.000 0.446 231 I N -0.379 120.194 120.570 0.005 0.000 2.286 231 I HA -0.209 4.015 4.170 0.088 0.000 0.245 231 I C 2.198 178.305 176.117 -0.016 0.000 1.104 231 I CA 0.902 62.201 61.300 -0.002 0.000 1.397 231 I CB -0.342 37.662 38.000 0.006 0.000 1.072 231 I HN 0.242 nan 8.210 nan 0.000 0.417 232 L N 0.444 121.668 121.223 0.002 0.000 2.131 232 L HA -0.184 4.209 4.340 0.088 0.000 0.210 232 L C 2.466 179.311 176.870 -0.042 0.000 1.092 232 L CA 1.336 56.173 54.840 -0.006 0.000 0.759 232 L CB -0.562 41.527 42.059 0.050 0.000 0.903 232 L HN 0.264 nan 8.230 nan 0.000 0.435 233 E N -0.070 120.116 120.200 -0.024 0.000 2.077 233 E HA -0.221 4.182 4.350 0.088 0.000 0.193 233 E C 2.106 178.681 176.600 -0.041 0.000 0.989 233 E CA 1.033 57.416 56.400 -0.027 0.000 0.800 233 E CB -0.011 29.682 29.700 -0.011 0.000 0.746 233 E HN 0.484 nan 8.360 nan 0.000 0.452 234 E N 0.411 120.588 120.200 -0.039 0.000 2.077 234 E HA -0.172 4.231 4.350 0.088 0.000 0.193 234 E C 2.298 178.851 176.600 -0.078 0.000 0.989 234 E CA 1.061 57.437 56.400 -0.039 0.000 0.800 234 E CB -0.001 29.681 29.700 -0.030 0.000 0.746 234 E HN 0.095 nan 8.360 nan 0.000 0.452 235 V N 2.200 122.030 119.914 -0.140 0.000 2.255 235 V HA -0.273 3.900 4.120 0.088 0.000 0.247 235 V C 1.880 177.810 176.094 -0.273 0.000 1.051 235 V CA 2.076 64.210 62.300 -0.277 0.000 1.018 235 V CB -0.503 31.023 31.823 -0.495 0.000 0.641 235 V HN 0.194 nan 8.190 nan 0.000 0.445 236 D N -0.278 119.993 120.400 -0.215 0.000 2.133 236 D HA -0.179 4.514 4.640 0.088 0.000 0.195 236 D C 2.383 178.606 176.300 -0.129 0.000 0.997 236 D CA 1.324 55.224 54.000 -0.166 0.000 0.840 236 D CB -0.291 40.447 40.800 -0.103 0.000 0.947 236 D HN 0.418 nan 8.370 nan 0.000 0.452 237 R N 0.513 120.969 120.500 -0.074 0.000 2.091 237 R HA -0.108 4.285 4.340 0.088 0.000 0.238 237 R C 2.124 178.447 176.300 0.037 0.000 1.136 237 R CA 0.890 56.988 56.100 -0.003 0.000 0.959 237 R CB -0.059 30.283 30.300 0.070 0.000 0.856 237 R HN 0.219 nan 8.270 nan 0.000 0.437 238 E N 0.863 121.070 120.200 0.012 0.000 2.072 238 E HA -0.129 4.274 4.350 0.088 0.000 0.191 238 E C 2.183 178.713 176.600 -0.117 0.000 0.985 238 E CA 0.919 57.351 56.400 0.053 0.000 0.801 238 E CB -0.179 29.548 29.700 0.046 0.000 0.750 238 E HN 0.354 nan 8.360 nan 0.000 0.452 239 L N 0.488 121.613 121.223 -0.164 0.000 2.131 239 L HA -0.112 4.281 4.340 0.088 0.000 0.210 239 L C 2.468 179.228 176.870 -0.184 0.000 1.092 239 L CA 1.068 55.800 54.840 -0.179 0.000 0.759 239 L CB -0.487 41.456 42.059 -0.192 0.000 0.903 239 L HN 0.054 nan 8.230 nan 0.000 0.435 240 A N -1.310 121.378 122.820 -0.219 0.000 1.968 240 A HA -0.146 4.227 4.320 0.088 0.000 0.217 240 A C 1.915 179.281 177.584 -0.362 0.000 1.169 240 A CA 1.078 52.934 52.037 -0.301 0.000 0.638 240 A CB -0.414 18.345 19.000 -0.400 0.000 0.812 240 A HN 0.411 nan 8.150 nan 0.000 0.446 241 H N -1.147 117.827 119.070 -0.160 0.000 2.705 241 H HA 0.100 4.709 4.556 0.088 0.000 0.269 241 H C 1.039 176.133 175.328 -0.391 0.000 0.998 241 H CA 0.110 56.056 56.048 -0.171 0.000 1.193 241 H CB -0.594 29.158 29.762 -0.018 0.000 1.485 241 H HN 0.648 nan 8.280 nan 0.000 0.521 242 C N 2.488 121.495 119.300 -0.488 0.000 2.676 242 C HA 0.143 4.656 4.460 0.088 0.000 0.416 242 C C 1.516 176.389 174.990 -0.194 0.000 1.299 242 C CA -0.383 58.290 59.018 -0.575 0.000 2.048 242 C CB 0.820 28.292 27.740 -0.447 0.000 2.713 242 C HN 0.489 nan 8.230 nan 0.000 0.624 243 D N 0.772 121.118 120.400 -0.090 0.000 2.398 243 D HA 0.288 4.981 4.640 0.088 0.000 0.210 243 D C -0.150 176.128 176.300 -0.037 0.000 1.094 243 D CA 0.041 54.017 54.000 -0.040 0.000 0.839 243 D CB -0.062 40.739 40.800 0.000 0.000 0.963 243 D HN 0.501 nan 8.370 nan 0.000 0.506 244 L N 0.285 121.505 121.223 -0.004 0.000 2.482 244 L HA 0.502 4.895 4.340 0.088 0.000 0.263 244 L C -2.075 174.844 176.870 0.082 0.000 0.957 244 L CA -1.037 53.828 54.840 0.043 0.000 0.836 244 L CB 2.079 44.195 42.059 0.096 0.000 1.324 244 L HN 0.149 nan 8.230 nan 0.000 0.406 245 C N 5.332 124.696 119.300 0.107 0.000 2.498 245 C HA 0.863 5.376 4.460 0.088 0.000 0.316 245 C C -1.270 173.816 174.990 0.161 0.000 1.209 245 C CA -0.618 58.454 59.018 0.091 0.000 1.518 245 C CB 0.867 28.613 27.740 0.010 0.000 2.147 245 C HN 0.765 nan 8.230 nan 0.000 0.483 246 L N 5.403 126.715 121.223 0.149 0.000 2.346 246 L HA 0.703 5.096 4.340 0.088 0.000 0.276 246 L C -0.359 176.561 176.870 0.082 0.000 1.006 246 L CA -0.228 54.729 54.840 0.195 0.000 0.817 246 L CB 2.065 44.212 42.059 0.147 0.000 1.272 246 L HN 0.530 nan 8.230 nan 0.000 0.421 247 V N 3.977 123.938 119.914 0.079 0.000 2.349 247 V HA 0.532 4.705 4.120 0.088 0.000 0.284 247 V C -0.600 175.571 176.094 0.129 0.000 1.014 247 V CA -0.642 61.670 62.300 0.020 0.000 0.826 247 V CB 1.787 33.516 31.823 -0.157 0.000 1.009 247 V HN 0.417 nan 8.190 nan 0.000 0.431 248 V N 3.391 123.368 119.914 0.105 0.000 2.407 248 V HA 0.732 4.905 4.120 0.088 0.000 0.291 248 V C 0.981 177.129 176.094 0.090 0.000 1.018 248 V CA 0.196 62.562 62.300 0.110 0.000 0.842 248 V CB 1.175 32.997 31.823 -0.001 0.000 0.996 248 V HN 1.121 nan 8.190 nan 0.000 0.426 249 G N 3.291 112.153 108.800 0.102 0.000 2.221 249 G HA2 -0.225 3.788 3.960 0.088 0.000 0.265 249 G HA3 -0.225 3.788 3.960 0.088 0.000 0.265 249 G C 0.200 175.149 174.900 0.083 0.000 1.041 249 G CA 0.691 45.839 45.100 0.080 0.000 0.807 249 G HN 0.973 nan 8.290 nan 0.000 0.502 250 T N -1.206 113.403 114.554 0.093 0.000 2.887 250 T HA 0.634 5.037 4.350 0.088 0.000 0.288 250 T C 1.643 176.395 174.700 0.087 0.000 1.021 250 T CA 0.719 62.867 62.100 0.080 0.000 1.000 250 T CB 1.303 70.208 68.868 0.062 0.000 1.034 250 T HN 0.911 nan 8.240 nan 0.000 0.467 251 S N 2.062 117.805 115.700 0.072 0.000 2.522 251 S HA 0.052 4.575 4.470 0.088 0.000 0.227 251 S C 1.056 175.691 174.600 0.058 0.000 0.986 251 S CA 0.574 58.815 58.200 0.068 0.000 0.929 251 S CB -0.451 62.785 63.200 0.061 0.000 0.769 251 S HN 0.979 nan 8.310 nan 0.000 0.529 252 S N -0.246 115.482 115.700 0.046 0.000 3.581 252 S HA -0.129 4.394 4.470 0.088 0.000 0.354 252 S C 0.715 175.294 174.600 -0.034 0.000 1.059 252 S CA 0.764 58.974 58.200 0.016 0.000 1.060 252 S CB -2.196 61.064 63.200 0.099 0.000 0.908 252 S HN 1.307 nan 8.310 nan 0.000 0.475 253 V N -4.555 115.346 119.914 -0.022 0.000 3.497 253 V HA 0.426 4.599 4.120 0.088 0.000 0.272 253 V C 0.487 176.615 176.094 0.056 0.000 1.474 253 V CA -0.019 62.288 62.300 0.012 0.000 1.025 253 V CB 0.768 32.627 31.823 0.061 0.000 0.820 253 V HN 0.223 nan 8.190 nan 0.000 0.437 254 V N 2.165 122.090 119.914 0.018 0.000 2.432 254 V HA 0.459 4.633 4.120 0.088 0.000 0.275 254 V C -0.185 175.899 176.094 -0.018 0.000 1.043 254 V CA -0.428 61.926 62.300 0.090 0.000 0.925 254 V CB 0.432 32.310 31.823 0.092 0.000 0.985 254 V HN 0.394 nan 8.190 nan 0.000 0.466 255 Y N 6.311 126.595 120.300 -0.027 0.000 2.316 255 Y HA 0.347 4.950 4.550 0.088 0.000 0.324 255 Y C -0.569 175.303 175.900 -0.046 0.000 1.267 255 Y CA -1.828 56.234 58.100 -0.064 0.000 1.311 255 Y CB 0.413 38.857 38.460 -0.026 0.000 1.267 255 Y HN 0.469 nan 8.280 nan 0.000 0.516 256 P HA 0.018 nan 4.420 nan 0.000 0.236 256 P C 0.891 177.736 177.300 -0.759 0.000 1.177 256 P CA 1.070 64.092 63.100 -0.129 0.000 0.773 256 P CB 0.072 31.812 31.700 0.067 0.000 0.878 257 A N 1.025 123.271 122.820 -0.957 0.000 1.940 257 A HA 0.083 4.456 4.320 0.088 0.000 0.219 257 A C 1.616 178.676 177.584 -0.872 0.000 1.176 257 A CA 1.117 52.253 52.037 -1.501 0.000 0.631 257 A CB -1.369 17.184 19.000 -0.745 0.000 0.814 257 A HN 0.379 nan 8.150 nan 0.000 0.446 261 A N 1.395 124.352 122.820 0.228 0.000 1.877 261 A HA -0.022 4.351 4.320 0.088 0.000 0.216 261 A C -0.569 177.157 177.584 0.237 0.000 1.186 261 A CA 2.268 54.382 52.037 0.129 0.000 0.620 261 A CB -1.958 16.993 19.000 -0.081 0.000 0.822 261 A HN 0.288 nan 8.150 nan 0.000 0.443 262 P HA -0.200 nan 4.420 nan 0.000 0.216 262 P C 1.454 178.834 177.300 0.134 0.000 1.150 262 P CA 1.572 64.808 63.100 0.226 0.000 0.843 262 P CB -0.141 31.637 31.700 0.130 0.000 0.787 263 Q N -0.798 119.074 119.800 0.120 0.000 2.061 263 Q HA -0.134 4.259 4.340 0.088 0.000 0.204 263 Q C 2.097 178.123 176.000 0.043 0.000 0.984 263 Q CA 1.501 57.349 55.803 0.076 0.000 0.846 263 Q CB -0.804 27.982 28.738 0.079 0.000 0.902 263 Q HN 0.112 nan 8.270 nan 0.000 0.421 264 V N 0.710 120.650 119.914 0.043 0.000 2.343 264 V HA -0.275 3.898 4.120 0.088 0.000 0.247 264 V C 2.209 178.315 176.094 0.019 0.000 1.051 264 V CA 1.825 64.129 62.300 0.006 0.000 1.036 264 V CB -0.942 30.877 31.823 -0.007 0.000 0.654 264 V HN 0.414 nan 8.190 nan 0.000 0.451 265 A N -0.021 122.840 122.820 0.068 0.000 1.930 265 A HA -0.045 4.328 4.320 0.088 0.000 0.217 265 A C 2.392 179.999 177.584 0.038 0.000 1.175 265 A CA 1.735 53.817 52.037 0.074 0.000 0.627 265 A CB -0.701 18.406 19.000 0.179 0.000 0.815 265 A HN 0.574 nan 8.150 nan 0.000 0.443 266 A N 0.027 122.870 122.820 0.038 0.000 2.076 266 A HA -0.156 4.217 4.320 0.088 0.000 0.220 266 A C 2.025 179.611 177.584 0.003 0.000 1.160 266 A CA 1.291 53.339 52.037 0.018 0.000 0.653 266 A CB -0.439 18.575 19.000 0.022 0.000 0.801 266 A HN 0.562 nan 8.150 nan 0.000 0.455 267 R N -1.128 119.369 120.500 -0.005 0.000 2.319 267 R HA 0.185 4.578 4.340 0.088 0.000 0.204 267 R C 1.233 177.521 176.300 -0.020 0.000 0.954 267 R CA 0.466 56.556 56.100 -0.017 0.000 1.066 267 R CB -0.255 30.026 30.300 -0.031 0.000 0.991 267 R HN 0.656 nan 8.270 nan 0.000 0.486 268 G N 0.926 109.715 108.800 -0.018 0.000 2.148 268 G HA2 -0.265 3.748 3.960 0.088 0.000 0.254 268 G HA3 -0.265 3.748 3.960 0.088 0.000 0.254 268 G C 0.226 175.093 174.900 -0.056 0.000 0.981 268 G CA 0.109 45.192 45.100 -0.028 0.000 0.670 268 G HN 0.172 nan 8.290 nan 0.000 0.528 269 V N 2.460 122.340 119.914 -0.057 0.000 2.583 269 V HA 0.425 4.598 4.120 0.088 0.000 0.287 269 V C -1.234 174.794 176.094 -0.109 0.000 1.051 269 V CA -1.302 60.942 62.300 -0.093 0.000 1.010 269 V CB 1.389 33.170 31.823 -0.070 0.000 0.988 269 V HN 0.215 nan 8.190 nan 0.000 0.478 270 P HA 0.158 nan 4.420 nan 0.000 0.271 270 P C -0.827 176.492 177.300 0.033 0.000 1.226 270 P CA 0.131 63.140 63.100 -0.151 0.000 0.765 270 P CB 0.717 32.185 31.700 -0.387 0.000 0.835 271 V N 3.198 123.157 119.914 0.076 0.000 2.495 271 V HA 0.637 4.810 4.120 0.088 0.000 0.298 271 V C 0.307 176.491 176.094 0.149 0.000 1.031 271 V CA -0.817 61.511 62.300 0.047 0.000 0.871 271 V CB 1.649 33.368 31.823 -0.174 0.000 0.988 271 V HN 0.672 nan 8.190 nan 0.000 0.432 272 A N 3.562 126.518 122.820 0.226 0.000 2.291 272 A HA 0.640 5.013 4.320 0.088 0.000 0.311 272 A C -0.271 177.341 177.584 0.046 0.000 1.224 272 A CA -0.520 51.663 52.037 0.243 0.000 0.821 272 A CB 0.638 19.911 19.000 0.454 0.000 1.172 272 A HN 0.863 nan 8.150 nan 0.000 0.494 273 E N 2.513 122.663 120.200 -0.085 0.000 2.200 273 E HA 0.484 4.887 4.350 0.088 0.000 0.283 273 E C -1.630 174.873 176.600 -0.162 0.000 1.015 273 E CA -0.224 56.180 56.400 0.007 0.000 0.819 273 E CB 0.516 30.375 29.700 0.264 0.000 1.081 273 E HN 0.504 nan 8.360 nan 0.000 0.397 274 F N 4.608 124.559 119.950 0.001 0.000 2.382 274 F HA 0.417 4.997 4.527 0.088 0.000 0.361 274 F C 0.395 176.190 175.800 -0.008 0.000 1.109 274 F CA -0.717 57.266 58.000 -0.028 0.000 1.031 274 F CB 1.200 40.170 39.000 -0.050 0.000 1.234 274 F HN 0.340 nan 8.300 nan 0.000 0.445 275 N N 0.426 119.184 118.700 0.098 0.000 2.745 275 N HA 0.087 4.880 4.740 0.088 0.000 0.256 275 N C 0.493 176.059 175.510 0.093 0.000 1.268 275 N CA -0.152 52.972 53.050 0.123 0.000 0.887 275 N CB 2.005 40.605 38.487 0.188 0.000 1.575 275 N HN 0.468 nan 8.380 nan 0.000 0.496 276 T N -1.585 113.025 114.554 0.093 0.000 3.007 276 T HA -0.016 4.387 4.350 0.088 0.000 0.270 276 T C 0.627 175.391 174.700 0.106 0.000 1.107 276 T CA 0.951 63.098 62.100 0.079 0.000 1.118 276 T CB -0.082 68.824 68.868 0.063 0.000 0.889 276 T HN 0.640 nan 8.240 nan 0.000 0.506 277 E N 0.968 121.254 120.200 0.143 0.000 2.446 277 E HA 0.418 4.821 4.350 0.088 0.000 0.276 277 E C -0.899 175.804 176.600 0.172 0.000 0.969 277 E CA -1.082 55.404 56.400 0.143 0.000 0.800 277 E CB 1.259 31.007 29.700 0.081 0.000 1.341 277 E HN 0.166 nan 8.360 nan 0.000 0.460 278 T N -0.602 113.965 114.554 0.023 0.000 2.868 278 T HA 0.440 4.843 4.350 0.088 0.000 0.292 278 T C 0.484 175.161 174.700 -0.038 0.000 1.028 278 T CA 0.095 62.109 62.100 -0.143 0.000 1.059 278 T CB 1.093 69.781 68.868 -0.299 0.000 0.991 278 T HN 0.675 nan 8.240 nan 0.000 0.531 279 T N -1.926 112.603 114.554 -0.042 0.000 2.887 279 T HA 0.568 4.971 4.350 0.088 0.000 0.292 279 T C -2.350 172.317 174.700 -0.054 0.000 1.087 279 T CA -1.954 60.143 62.100 -0.005 0.000 1.009 279 T CB 1.285 70.190 68.868 0.061 0.000 1.203 279 T HN 0.309 nan 8.240 nan 0.000 0.518 280 P HA 0.158 nan 4.420 nan 0.000 0.231 280 P C 0.908 178.130 177.300 -0.130 0.000 1.158 280 P CA 0.631 63.688 63.100 -0.070 0.000 0.763 280 P CB -0.181 31.498 31.700 -0.034 0.000 0.805 281 A N -1.831 120.895 122.820 -0.157 0.000 2.303 281 A HA 0.079 4.452 4.320 0.088 0.000 0.217 281 A C 1.957 179.092 177.584 -0.749 0.000 1.205 281 A CA 0.608 52.424 52.037 -0.369 0.000 0.875 281 A CB -1.145 17.739 19.000 -0.194 0.000 0.910 281 A HN 0.053 nan 8.150 nan 0.000 0.501 282 T N 1.766 116.092 114.554 -0.380 0.000 2.685 282 T HA -0.174 4.229 4.350 0.088 0.000 0.268 282 T C 1.580 176.049 174.700 -0.385 0.000 1.034 282 T CA 1.906 63.831 62.100 -0.291 0.000 1.149 282 T CB -0.356 68.364 68.868 -0.246 0.000 0.860 282 T HN 0.515 nan 8.240 nan 0.000 0.449 283 N N 0.724 119.213 118.700 -0.352 0.000 2.515 283 N HA 0.026 4.819 4.740 0.088 0.000 0.185 283 N C 1.662 176.992 175.510 -0.299 0.000 1.109 283 N CA 0.319 53.211 53.050 -0.263 0.000 0.903 283 N CB -0.082 38.294 38.487 -0.185 0.000 0.969 283 N HN 0.399 nan 8.380 nan 0.000 0.450 284 R N -0.146 120.042 120.500 -0.521 0.000 2.276 284 R HA 0.084 4.477 4.340 0.088 0.000 0.203 284 R C -0.148 176.022 176.300 -0.216 0.000 1.017 284 R CA 0.377 56.222 56.100 -0.425 0.000 1.010 284 R CB -0.060 29.920 30.300 -0.533 0.000 0.900 284 R HN 0.081 nan 8.270 nan 0.000 0.469 285 F N -0.350 119.566 119.950 -0.058 0.000 2.483 285 F HA 0.362 4.942 4.527 0.088 0.000 0.329 285 F C 1.658 177.379 175.800 -0.132 0.000 1.064 285 F CA -1.921 56.043 58.000 -0.061 0.000 0.986 285 F CB 0.815 39.805 39.000 -0.016 0.000 1.218 285 F HN -0.362 nan 8.300 nan 0.000 0.484 286 R N 0.468 120.989 120.500 0.034 0.000 2.090 286 R HA 0.125 4.518 4.340 0.088 0.000 0.228 286 R C -0.737 175.199 176.300 -0.607 0.000 1.110 286 R CA 1.387 57.287 56.100 -0.333 0.000 0.973 286 R CB -0.119 29.911 30.300 -0.450 0.000 0.869 286 R HN 0.429 nan 8.270 nan 0.000 0.440 287 F N -1.636 118.316 119.950 0.003 0.000 2.576 287 F HA 0.324 4.904 4.527 0.088 0.000 0.313 287 F C -0.662 174.914 175.800 -0.373 0.000 1.078 287 F CA -1.166 56.661 58.000 -0.288 0.000 0.921 287 F CB 1.788 40.527 39.000 -0.435 0.000 1.232 287 F HN -0.058 nan 8.300 nan 0.000 0.459 288 H N 2.120 120.899 119.070 -0.484 0.000 2.823 288 H HA 0.570 5.179 4.556 0.088 0.000 0.332 288 H C -1.915 172.995 175.328 -0.697 0.000 0.980 288 H CA -0.926 54.856 56.048 -0.443 0.000 1.286 288 H CB 0.702 30.357 29.762 -0.179 0.000 1.541 288 H HN 0.366 nan 8.280 nan 0.000 0.521 289 F N 3.672 123.149 119.950 -0.787 0.000 2.347 289 F HA 0.268 4.848 4.527 0.088 0.000 0.366 289 F C 0.364 175.771 175.800 -0.655 0.000 1.107 289 F CA -0.683 56.907 58.000 -0.683 0.000 1.058 289 F CB 1.495 39.995 39.000 -0.833 0.000 1.236 289 F HN 0.532 nan 8.300 nan 0.000 0.456 290 Q N 2.200 121.818 119.800 -0.303 0.000 2.261 290 Q HA 0.661 5.054 4.340 0.088 0.000 0.252 290 Q C 0.154 176.133 176.000 -0.035 0.000 0.915 290 Q CA 0.025 55.724 55.803 -0.174 0.000 0.915 290 Q CB 1.376 30.125 28.738 0.017 0.000 1.204 290 Q HN 0.953 nan 8.270 nan 0.000 0.421 291 G N 3.051 111.852 108.800 0.002 0.000 2.361 291 G HA2 0.034 4.047 3.960 0.088 0.000 0.331 291 G HA3 0.034 4.047 3.960 0.088 0.000 0.331 291 G C -3.135 171.787 174.900 0.036 0.000 1.324 291 G CA -1.177 43.938 45.100 0.024 0.000 0.984 291 G HN 0.526 nan 8.290 nan 0.000 0.586 292 P HA 0.270 nan 4.420 nan 0.000 0.271 292 P C 1.478 178.788 177.300 0.018 0.000 1.216 292 P CA 0.095 63.207 63.100 0.020 0.000 0.771 292 P CB 0.709 32.413 31.700 0.008 0.000 0.864 293 C N 0.992 120.298 119.300 0.009 0.000 2.456 293 C HA 0.081 4.594 4.460 0.088 0.000 0.279 293 C C 2.411 177.355 174.990 -0.076 0.000 1.427 293 C CA 0.843 59.853 59.018 -0.013 0.000 1.778 293 C CB -1.732 25.986 27.740 -0.038 0.000 1.842 293 C HN 0.586 nan 8.230 nan 0.000 0.531 294 G N 0.513 109.273 108.800 -0.067 0.000 2.534 294 G HA2 0.074 4.087 3.960 0.088 0.000 0.217 294 G HA3 0.074 4.087 3.960 0.088 0.000 0.217 294 G C 1.592 176.459 174.900 -0.054 0.000 1.128 294 G CA 1.404 46.461 45.100 -0.072 0.000 0.784 294 G HN 0.547 nan 8.290 nan 0.000 0.542 295 T N 0.422 114.953 114.554 -0.039 0.000 2.980 295 T HA -0.037 4.366 4.350 0.088 0.000 0.239 295 T C 2.867 177.540 174.700 -0.046 0.000 1.011 295 T CA 1.665 63.745 62.100 -0.034 0.000 1.171 295 T CB -0.399 68.459 68.868 -0.017 0.000 0.873 295 T HN 0.436 nan 8.240 nan 0.000 0.431 296 T N 1.517 116.058 114.554 -0.022 0.000 2.857 296 T HA 0.128 4.531 4.350 0.088 0.000 0.266 296 T C 2.078 176.734 174.700 -0.074 0.000 1.048 296 T CA 0.645 62.739 62.100 -0.011 0.000 1.139 296 T CB -0.682 68.263 68.868 0.128 0.000 0.874 296 T HN 0.179 nan 8.240 nan 0.000 0.455 297 L N 1.144 122.264 121.223 -0.171 0.000 2.056 297 L HA 0.052 4.445 4.340 0.088 0.000 0.207 297 L C -0.351 176.374 176.870 -0.242 0.000 1.078 297 L CA 1.094 55.723 54.840 -0.351 0.000 0.749 297 L CB -1.410 40.410 42.059 -0.397 0.000 0.901 297 L HN 0.225 nan 8.230 nan 0.000 0.433 298 P HA -0.209 nan 4.420 nan 0.000 0.216 298 P C 1.376 178.607 177.300 -0.116 0.000 1.150 298 P CA 1.340 64.372 63.100 -0.113 0.000 0.837 298 P CB 0.067 31.722 31.700 -0.076 0.000 0.786 299 E N -0.198 119.927 120.200 -0.125 0.000 2.031 299 E HA -0.191 4.212 4.350 0.088 0.000 0.193 299 E C 1.958 178.454 176.600 -0.172 0.000 0.994 299 E CA 1.334 57.656 56.400 -0.130 0.000 0.800 299 E CB -0.523 29.093 29.700 -0.139 0.000 0.752 299 E HN 0.056 nan 8.360 nan 0.000 0.447 300 A N 0.891 123.566 122.820 -0.241 0.000 1.933 300 A HA -0.091 4.283 4.320 0.088 0.000 0.218 300 A C 2.011 179.355 177.584 -0.401 0.000 1.175 300 A CA 1.057 52.926 52.037 -0.280 0.000 0.628 300 A CB -0.325 18.446 19.000 -0.381 0.000 0.814 300 A HN 0.327 nan 8.150 nan 0.000 0.444 301 L N -0.681 120.289 121.223 -0.421 0.000 2.700 301 L HA 0.301 4.694 4.340 0.088 0.000 0.234 301 L C 1.300 178.096 176.870 -0.124 0.000 1.156 301 L CA -0.200 54.344 54.840 -0.493 0.000 0.946 301 L CB -0.499 41.395 42.059 -0.274 0.000 1.216 301 L HN 0.381 nan 8.230 nan 0.000 0.493 302 A N 0.000 122.772 122.820 -0.081 0.000 2.254 302 A HA 0.000 4.373 4.320 0.088 0.000 0.244 302 A CA 0.000 52.053 52.037 0.027 0.000 0.836 302 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 302 A HN 0.000 nan 8.150 nan 0.000 0.486