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 3bxb_1_G DATA FIRST_RESID 4 DATA SEQUENCE LITENMHMKL YMEGTVNNHH FKCTSEGEGK PYEGTQTMRI KVVEGGPLPF DATA SEQUENCE AFDILATSFX XXSKTFINHT QGIPDFFKQS FPEGFTWERV TTYEDGGVLT DATA SEQUENCE ATQDTSLQDG CLIYNVKIRG VNFPSNGPVM QKKTLGWEAS TEMLYPADGG DATA SEQUENCE LEGRSDMALK LVGGGHLICN LKTTYRSKKP AKNLKMPGVY YVDRRLERIK DATA SEQUENCE EADKETYVEQ HEVAVARYCD LPSKL 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.874 176.870 0.006 0.000 1.165 4 L CA 0.000 54.856 54.840 0.027 0.000 0.813 4 L CB 0.000 42.089 42.059 0.049 0.000 0.961 5 I N 2.011 122.618 120.570 0.062 0.000 2.312 5 I HA 0.482 4.652 4.170 -0.000 0.000 0.290 5 I C 0.533 176.770 176.117 0.199 0.000 1.008 5 I CA 0.151 61.491 61.300 0.067 0.000 1.226 5 I CB 0.957 38.996 38.000 0.065 0.000 1.371 5 I HN 0.327 nan 8.210 nan 0.000 0.468 6 T N 1.839 116.480 114.554 0.145 0.000 2.870 6 T HA 0.399 4.749 4.350 -0.000 0.000 0.277 6 T C 0.908 175.737 174.700 0.215 0.000 1.000 6 T CA -0.456 61.734 62.100 0.151 0.000 0.982 6 T CB 1.725 70.639 68.868 0.077 0.000 1.249 6 T HN 0.391 nan 8.240 nan 0.000 0.589 7 E N 0.655 120.934 120.200 0.131 0.000 2.107 7 E HA 0.018 4.368 4.350 -0.000 0.000 0.191 7 E C 0.023 176.711 176.600 0.146 0.000 0.982 7 E CA 0.821 57.306 56.400 0.141 0.000 0.809 7 E CB 0.029 29.764 29.700 0.058 0.000 0.756 7 E HN 0.636 nan 8.360 nan 0.000 0.459 8 N N 0.336 119.107 118.700 0.118 0.000 2.399 8 N HA 0.317 5.056 4.740 -0.000 0.000 0.284 8 N C -0.858 174.722 175.510 0.117 0.000 1.025 8 N CA -0.254 52.864 53.050 0.113 0.000 0.885 8 N CB 1.936 40.478 38.487 0.091 0.000 1.339 8 N HN -0.023 nan 8.380 nan 0.000 0.487 9 M N 1.187 120.866 119.600 0.131 0.000 2.572 9 M HA 0.372 4.852 4.480 -0.000 0.000 0.299 9 M C -0.861 175.516 176.300 0.127 0.000 1.205 9 M CA -0.650 54.745 55.300 0.158 0.000 0.876 9 M CB 2.900 35.546 32.600 0.076 0.000 1.728 9 M HN 0.409 nan 8.290 nan 0.000 0.458 10 H N 2.461 121.619 119.070 0.147 0.000 2.567 10 H HA 0.764 5.320 4.556 -0.000 0.000 0.345 10 H C -0.866 174.499 175.328 0.060 0.000 1.169 10 H CA -0.610 55.495 56.048 0.096 0.000 1.227 10 H CB 2.069 31.852 29.762 0.035 0.000 1.607 10 H HN 0.614 nan 8.280 nan 0.000 0.534 11 M N 0.466 120.122 119.600 0.093 0.000 2.470 11 M HA 0.526 5.006 4.480 -0.000 0.000 0.285 11 M C -1.700 174.521 176.300 -0.131 0.000 1.213 11 M CA -0.945 54.294 55.300 -0.101 0.000 0.901 11 M CB 3.262 35.764 32.600 -0.162 0.000 1.718 11 M HN 0.300 nan 8.290 nan 0.000 0.469 12 K N 1.938 122.190 120.400 -0.245 0.000 2.316 12 K HA 0.849 5.169 4.320 -0.000 0.000 0.251 12 K C -2.056 174.329 176.600 -0.357 0.000 0.934 12 K CA -0.729 55.408 56.287 -0.250 0.000 0.802 12 K CB 3.053 35.434 32.500 -0.198 0.000 1.171 12 K HN 0.828 nan 8.250 nan 0.000 0.426 13 L N 3.435 124.415 121.223 -0.405 0.000 2.431 13 L HA 0.522 4.862 4.340 -0.000 0.000 0.266 13 L C -1.893 174.668 176.870 -0.515 0.000 0.978 13 L CA -0.635 54.050 54.840 -0.257 0.000 0.822 13 L CB 1.234 43.400 42.059 0.178 0.000 1.310 13 L HN 0.620 nan 8.230 nan 0.000 0.409 14 Y N 5.061 125.443 120.300 0.137 0.000 2.331 14 Y HA 0.605 5.155 4.550 -0.000 0.000 0.334 14 Y C -0.102 175.836 175.900 0.065 0.000 0.960 14 Y CA -0.676 57.485 58.100 0.101 0.000 1.130 14 Y CB 1.842 40.338 38.460 0.059 0.000 1.164 14 Y HN 0.496 nan 8.280 nan 0.000 0.458 15 M N 3.538 123.253 119.600 0.191 0.000 2.321 15 M HA 0.510 4.990 4.480 -0.000 0.000 0.315 15 M C -1.482 174.819 176.300 0.001 0.000 1.052 15 M CA -0.328 55.016 55.300 0.072 0.000 0.936 15 M CB 1.933 34.574 32.600 0.068 0.000 1.639 15 M HN 0.851 nan 8.290 nan 0.000 0.433 16 E N 3.056 123.177 120.200 -0.133 0.000 2.266 16 E HA 0.845 5.194 4.350 -0.000 0.000 0.268 16 E C -1.103 175.189 176.600 -0.512 0.000 0.879 16 E CA -0.735 55.471 56.400 -0.324 0.000 0.762 16 E CB 2.402 32.023 29.700 -0.132 0.000 1.199 16 E HN 0.938 nan 8.360 nan 0.000 0.422 17 G N 0.986 109.215 108.800 -0.952 0.000 2.428 17 G HA2 0.458 4.418 3.960 -0.000 0.000 0.304 17 G HA3 0.458 4.418 3.960 -0.000 0.000 0.304 17 G C -1.331 173.250 174.900 -0.531 0.000 1.303 17 G CA -0.497 44.179 45.100 -0.707 0.000 0.825 17 G HN 0.439 nan 8.290 nan 0.000 0.484 18 T N -0.588 113.944 114.554 -0.035 0.000 2.933 18 T HA 0.641 4.990 4.350 -0.000 0.000 0.305 18 T C -1.230 173.615 174.700 0.242 0.000 1.092 18 T CA -0.407 61.821 62.100 0.212 0.000 1.008 18 T CB 2.037 71.002 68.868 0.162 0.000 1.102 18 T HN 0.771 nan 8.240 nan 0.000 0.469 19 V N 3.394 123.440 119.914 0.220 0.000 2.569 19 V HA 0.381 4.501 4.120 -0.000 0.000 0.301 19 V C -0.428 175.694 176.094 0.047 0.000 1.044 19 V CA -1.203 61.054 62.300 -0.072 0.000 0.874 19 V CB 1.657 32.985 31.823 -0.824 0.000 1.002 19 V HN 0.996 nan 8.190 nan 0.000 0.424 20 N N 5.004 123.762 118.700 0.097 0.000 2.689 20 N HA -0.216 4.524 4.740 -0.000 0.000 0.263 20 N C 0.581 176.193 175.510 0.171 0.000 0.987 20 N CA 1.209 54.343 53.050 0.138 0.000 0.782 20 N CB -0.927 37.639 38.487 0.132 0.000 0.903 20 N HN 0.860 nan 8.380 nan 0.000 0.547 21 N N -1.808 116.991 118.700 0.166 0.000 2.850 21 N HA -0.242 4.498 4.740 -0.000 0.000 0.249 21 N C -0.813 174.824 175.510 0.211 0.000 1.060 21 N CA 0.932 54.074 53.050 0.153 0.000 0.825 21 N CB -1.259 37.297 38.487 0.115 0.000 1.132 21 N HN 0.721 nan 8.380 nan 0.000 0.564 22 H N 0.888 120.082 119.070 0.205 0.000 2.685 22 H HA 0.164 4.720 4.556 -0.000 0.000 0.307 22 H C -0.418 175.148 175.328 0.398 0.000 1.017 22 H CA -0.211 56.005 56.048 0.280 0.000 1.237 22 H CB 0.410 30.353 29.762 0.301 0.000 1.409 22 H HN 0.233 nan 8.280 nan 0.000 0.488 23 H N 6.114 125.203 119.070 0.031 0.000 2.562 23 H HA 0.237 4.793 4.556 -0.000 0.000 0.352 23 H C -0.975 174.510 175.328 0.262 0.000 1.125 23 H CA -0.017 56.088 56.048 0.095 0.000 1.379 23 H CB 0.665 30.406 29.762 -0.034 0.000 1.464 23 H HN 0.534 nan 8.280 nan 0.000 0.563 24 F N 0.965 120.580 119.950 -0.559 0.000 2.719 24 F HA 0.535 5.062 4.527 -0.000 0.000 0.309 24 F C -2.055 173.564 175.800 -0.301 0.000 1.138 24 F CA -1.131 56.725 58.000 -0.240 0.000 0.943 24 F CB 1.271 40.336 39.000 0.109 0.000 1.304 24 F HN 0.317 nan 8.300 nan 0.000 0.445 25 K N 1.890 122.325 120.400 0.058 0.000 2.426 25 K HA 0.781 5.101 4.320 -0.000 0.000 0.251 25 K C -1.848 174.938 176.600 0.309 0.000 0.941 25 K CA -0.755 55.583 56.287 0.085 0.000 0.808 25 K CB 2.432 34.962 32.500 0.051 0.000 1.265 25 K HN 0.865 nan 8.250 nan 0.000 0.432 26 C N 1.069 120.569 119.300 0.334 0.000 2.634 26 C HA 0.679 5.139 4.460 -0.000 0.000 0.313 26 C C -0.121 175.059 174.990 0.316 0.000 1.198 26 C CA -0.634 58.618 59.018 0.391 0.000 1.605 26 C CB 1.637 29.742 27.740 0.608 0.000 2.196 26 C HN 0.917 nan 8.230 nan 0.000 0.486 27 T N -0.231 114.481 114.554 0.264 0.000 2.907 27 T HA 0.909 5.259 4.350 -0.000 0.000 0.292 27 T C -0.637 174.149 174.700 0.143 0.000 1.043 27 T CA -0.413 61.789 62.100 0.171 0.000 1.003 27 T CB 1.710 70.662 68.868 0.140 0.000 1.084 27 T HN 1.029 nan 8.240 nan 0.000 0.483 28 S N 0.413 116.155 115.700 0.070 0.000 2.570 28 S HA 0.735 5.204 4.470 -0.000 0.000 0.270 28 S C -1.530 173.062 174.600 -0.013 0.000 1.149 28 S CA -1.029 57.191 58.200 0.033 0.000 0.837 28 S CB 2.111 65.332 63.200 0.035 0.000 1.124 28 S HN 0.878 nan 8.310 nan 0.000 0.465 29 E N -0.521 119.677 120.200 -0.003 0.000 2.317 29 E HA 0.730 5.080 4.350 -0.000 0.000 0.270 29 E C -0.417 176.185 176.600 0.004 0.000 0.885 29 E CA -1.110 55.291 56.400 0.002 0.000 0.760 29 E CB 2.268 31.987 29.700 0.031 0.000 1.227 29 E HN 1.008 nan 8.360 nan 0.000 0.434 30 G N 1.242 110.044 108.800 0.003 0.000 2.550 30 G HA2 0.424 4.384 3.960 -0.000 0.000 0.293 30 G HA3 0.424 4.384 3.960 -0.000 0.000 0.293 30 G C -1.716 173.127 174.900 -0.094 0.000 1.402 30 G CA -0.656 44.420 45.100 -0.040 0.000 0.784 30 G HN 0.429 nan 8.290 nan 0.000 0.482 31 E N -0.465 119.631 120.200 -0.175 0.000 2.356 31 E HA 0.754 5.104 4.350 -0.000 0.000 0.275 31 E C -0.403 176.075 176.600 -0.203 0.000 0.904 31 E CA -0.513 55.728 56.400 -0.264 0.000 0.757 31 E CB 1.734 31.159 29.700 -0.458 0.000 1.232 31 E HN 1.399 nan 8.360 nan 0.000 0.442 32 G N 0.942 109.715 108.800 -0.044 0.000 2.782 32 G HA2 0.515 4.475 3.960 -0.000 0.000 0.304 32 G HA3 0.515 4.475 3.960 -0.000 0.000 0.304 32 G C -1.410 173.701 174.900 0.352 0.000 1.315 32 G CA -0.885 44.275 45.100 0.099 0.000 0.791 32 G HN 0.242 nan 8.290 nan 0.000 0.519 33 K N 1.365 121.977 120.400 0.354 0.000 2.499 33 K HA 0.420 4.739 4.320 -0.000 0.000 0.215 33 K C -1.916 174.848 176.600 0.273 0.000 1.041 33 K CA -1.998 54.456 56.287 0.278 0.000 1.031 33 K CB 2.085 34.703 32.500 0.196 0.000 1.479 33 K HN 0.023 nan 8.250 nan 0.000 0.518 34 P HA -0.238 nan 4.420 nan 0.000 0.219 34 P C 0.246 177.421 177.300 -0.209 0.000 1.151 34 P CA 1.567 64.519 63.100 -0.247 0.000 0.850 34 P CB 0.087 31.505 31.700 -0.469 0.000 0.784 35 Y N -1.740 118.591 120.300 0.051 0.000 2.507 35 Y HA 0.121 4.671 4.550 -0.000 0.000 0.263 35 Y C 2.102 178.051 175.900 0.080 0.000 1.093 35 Y CA 0.326 58.464 58.100 0.062 0.000 1.285 35 Y CB -0.367 38.119 38.460 0.043 0.000 1.115 35 Y HN -0.016 nan 8.280 nan 0.000 0.533 36 E N -0.228 120.105 120.200 0.222 0.000 2.427 36 E HA 0.077 4.427 4.350 -0.000 0.000 0.196 36 E C 1.468 178.151 176.600 0.138 0.000 1.028 36 E CA 0.545 57.042 56.400 0.162 0.000 0.864 36 E CB -0.060 29.728 29.700 0.148 0.000 0.813 36 E HN 0.489 nan 8.360 nan 0.000 0.514 37 G N 2.370 111.258 108.800 0.147 0.000 2.198 37 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.260 37 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.260 37 G C 0.339 175.308 174.900 0.114 0.000 1.025 37 G CA 0.699 45.878 45.100 0.132 0.000 0.769 37 G HN 0.350 nan 8.290 nan 0.000 0.507 38 T N -2.361 112.281 114.554 0.146 0.000 2.925 38 T HA 0.782 5.132 4.350 -0.000 0.000 0.285 38 T C -0.428 174.284 174.700 0.020 0.000 1.021 38 T CA 0.155 62.297 62.100 0.069 0.000 1.042 38 T CB 2.313 71.287 68.868 0.177 0.000 1.037 38 T HN 1.351 nan 8.240 nan 0.000 0.481 39 Q N -0.148 119.536 119.800 -0.193 0.000 2.545 39 Q HA 0.568 4.908 4.340 -0.000 0.000 0.273 39 Q C -1.795 174.082 176.000 -0.206 0.000 0.975 39 Q CA -1.047 54.575 55.803 -0.302 0.000 0.876 39 Q CB 1.413 29.779 28.738 -0.621 0.000 1.472 39 Q HN 0.603 nan 8.270 nan 0.000 0.389 40 T N 2.481 116.956 114.554 -0.132 0.000 2.876 40 T HA 0.717 5.067 4.350 -0.000 0.000 0.289 40 T C -0.633 174.006 174.700 -0.102 0.000 1.014 40 T CA -0.650 61.427 62.100 -0.038 0.000 0.986 40 T CB 1.192 70.087 68.868 0.044 0.000 1.021 40 T HN 0.519 nan 8.240 nan 0.000 0.458 41 M N 2.278 121.824 119.600 -0.089 0.000 2.446 41 M HA 0.488 4.968 4.480 -0.000 0.000 0.294 41 M C -0.807 175.400 176.300 -0.156 0.000 1.158 41 M CA -0.726 54.513 55.300 -0.101 0.000 0.899 41 M CB 2.993 35.545 32.600 -0.079 0.000 1.687 41 M HN 0.353 nan 8.290 nan 0.000 0.455 42 R N 2.507 122.920 120.500 -0.145 0.000 2.310 42 R HA 0.686 5.026 4.340 -0.000 0.000 0.324 42 R C -1.267 174.870 176.300 -0.272 0.000 0.955 42 R CA -0.404 55.554 56.100 -0.236 0.000 0.830 42 R CB 1.329 31.613 30.300 -0.026 0.000 1.154 42 R HN 0.558 nan 8.270 nan 0.000 0.458 43 I N 3.023 123.289 120.570 -0.507 0.000 2.378 43 I HA 0.286 4.456 4.170 -0.000 0.000 0.291 43 I C -0.164 175.792 176.117 -0.269 0.000 0.992 43 I CA -0.519 60.569 61.300 -0.354 0.000 1.154 43 I CB 1.551 39.244 38.000 -0.510 0.000 1.315 43 I HN 0.281 nan 8.210 nan 0.000 0.448 44 K N 5.503 125.904 120.400 0.001 0.000 2.182 44 K HA 0.538 4.858 4.320 -0.000 0.000 0.262 44 K C -0.966 175.723 176.600 0.149 0.000 0.957 44 K CA -0.878 55.474 56.287 0.109 0.000 0.842 44 K CB 2.573 35.174 32.500 0.168 0.000 1.099 44 K HN 0.240 nan 8.250 nan 0.000 0.438 45 V N 4.099 124.095 119.914 0.136 0.000 2.313 45 V HA -0.030 4.090 4.120 -0.000 0.000 0.252 45 V C 1.392 177.582 176.094 0.159 0.000 1.112 45 V CA -0.178 62.234 62.300 0.186 0.000 0.984 45 V CB 0.313 32.221 31.823 0.142 0.000 1.157 45 V HN 0.725 nan 8.190 nan 0.000 0.493 46 V N 1.379 121.397 119.914 0.173 0.000 3.041 46 V HA 0.210 4.330 4.120 -0.000 0.000 0.260 46 V C 0.665 176.836 176.094 0.128 0.000 1.105 46 V CA 0.980 63.364 62.300 0.140 0.000 1.125 46 V CB -0.254 31.654 31.823 0.142 0.000 0.730 46 V HN 0.792 nan 8.190 nan 0.000 0.479 47 E N -0.779 119.510 120.200 0.148 0.000 2.311 47 E HA 0.514 4.864 4.350 -0.000 0.000 0.281 47 E C 0.454 177.154 176.600 0.165 0.000 0.905 47 E CA 0.068 56.549 56.400 0.136 0.000 0.778 47 E CB 1.421 31.192 29.700 0.118 0.000 1.240 47 E HN 0.454 nan 8.360 nan 0.000 0.410 48 G N 2.621 111.518 108.800 0.161 0.000 2.159 48 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.256 48 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.256 48 G C 0.463 175.521 174.900 0.264 0.000 0.977 48 G CA -0.025 45.203 45.100 0.214 0.000 0.652 48 G HN 0.753 nan 8.290 nan 0.000 0.531 49 G N 0.446 109.343 108.800 0.162 0.000 2.539 49 G HA2 0.609 4.569 3.960 -0.000 0.000 0.258 49 G HA3 0.609 4.569 3.960 -0.000 0.000 0.258 49 G C -1.108 173.831 174.900 0.065 0.000 1.202 49 G CA -0.193 44.959 45.100 0.087 0.000 0.851 49 G HN 0.362 nan 8.290 nan 0.000 0.556 50 P HA 0.235 nan 4.420 nan 0.000 0.276 50 P C -0.204 177.002 177.300 -0.156 0.000 1.230 50 P CA -0.351 62.710 63.100 -0.065 0.000 0.776 50 P CB 1.160 32.817 31.700 -0.072 0.000 0.888 51 L N 5.166 126.209 121.223 -0.299 0.000 2.416 51 L HA 0.166 4.506 4.340 -0.000 0.000 0.272 51 L C -1.113 175.338 176.870 -0.699 0.000 1.161 51 L CA -1.397 53.048 54.840 -0.657 0.000 0.845 51 L CB 0.096 41.508 42.059 -1.079 0.000 1.119 51 L HN 0.313 nan 8.230 nan 0.000 0.464 52 P HA 0.060 nan 4.420 nan 0.000 0.256 52 P C -0.736 176.428 177.300 -0.226 0.000 1.384 52 P CA 0.259 63.125 63.100 -0.391 0.000 0.879 52 P CB -0.196 31.312 31.700 -0.320 0.000 1.403 53 F N -2.377 117.431 119.950 -0.236 0.000 2.643 53 F HA 0.799 5.325 4.527 -0.000 0.000 0.314 53 F C -0.541 175.144 175.800 -0.191 0.000 1.096 53 F CA -2.523 55.335 58.000 -0.237 0.000 0.953 53 F CB 0.371 39.165 39.000 -0.343 0.000 1.345 53 F HN -0.209 nan 8.300 nan 0.000 0.468 54 A N 1.572 124.444 122.820 0.088 0.000 2.548 54 A HA 0.157 4.477 4.320 -0.000 0.000 0.247 54 A C 0.510 178.192 177.584 0.165 0.000 1.067 54 A CA -0.167 51.902 52.037 0.053 0.000 0.757 54 A CB -0.667 18.335 19.000 0.003 0.000 0.996 54 A HN 0.963 nan 8.150 nan 0.000 0.504 55 F N 1.781 121.709 119.950 -0.036 0.000 2.333 55 F HA -0.153 4.374 4.527 -0.000 0.000 0.300 55 F C 1.492 177.383 175.800 0.152 0.000 1.083 55 F CA 1.963 59.977 58.000 0.023 0.000 1.395 55 F CB 0.124 39.087 39.000 -0.061 0.000 1.056 55 F HN 0.711 nan 8.300 nan 0.000 0.529 56 D N 0.936 121.469 120.400 0.221 0.000 2.182 56 D HA -0.225 4.415 4.640 -0.000 0.000 0.201 56 D C 2.317 178.876 176.300 0.433 0.000 0.986 56 D CA 1.848 56.014 54.000 0.277 0.000 0.847 56 D CB -0.467 40.331 40.800 -0.004 0.000 0.942 56 D HN 0.591 nan 8.370 nan 0.000 0.467 57 I N -2.021 118.706 120.570 0.262 0.000 3.001 57 I HA -0.094 4.076 4.170 -0.000 0.000 0.268 57 I C 1.558 177.781 176.117 0.176 0.000 1.267 57 I CA 0.804 62.296 61.300 0.321 0.000 1.472 57 I CB -0.219 37.799 38.000 0.030 0.000 1.089 57 I HN -0.107 nan 8.210 nan 0.000 0.468 58 L N 0.857 122.086 121.223 0.010 0.000 2.554 58 L HA 0.329 4.669 4.340 -0.000 0.000 0.225 58 L C 2.848 179.773 176.870 0.092 0.000 1.104 58 L CA 0.474 55.277 54.840 -0.063 0.000 0.866 58 L CB -0.391 41.495 42.059 -0.289 0.000 1.047 58 L HN 0.233 nan 8.230 nan 0.000 0.468 59 A N 0.975 123.906 122.820 0.185 0.000 1.917 59 A HA -0.242 4.078 4.320 -0.000 0.000 0.219 59 A C 2.359 180.074 177.584 0.219 0.000 1.182 59 A CA 2.494 54.717 52.037 0.309 0.000 0.633 59 A CB -0.980 18.261 19.000 0.403 0.000 0.819 59 A HN 0.486 nan 8.150 nan 0.000 0.448 60 T N -3.378 111.198 114.554 0.037 0.000 3.163 60 T HA 0.083 4.433 4.350 -0.000 0.000 0.260 60 T C 1.485 176.167 174.700 -0.030 0.000 1.156 60 T CA 1.242 63.287 62.100 -0.093 0.000 1.072 60 T CB -0.029 68.687 68.868 -0.253 0.000 0.937 60 T HN 0.237 nan 8.240 nan 0.000 0.528 61 S N 0.135 115.869 115.700 0.057 0.000 2.503 61 S HA 0.377 4.847 4.470 -0.000 0.000 0.215 61 S C 0.192 174.768 174.600 -0.040 0.000 1.003 61 S CA -0.423 57.825 58.200 0.080 0.000 0.910 61 S CB -0.141 63.017 63.200 -0.069 0.000 0.790 61 S HN 0.498 nan 8.310 nan 0.000 0.514 67 K N 0.790 121.229 120.400 0.065 0.000 2.504 67 K HA 0.070 4.390 4.320 -0.000 0.000 0.195 67 K C 1.522 177.976 176.600 -0.243 0.000 1.036 67 K CA 0.962 57.021 56.287 -0.380 0.000 0.984 67 K CB -0.384 31.410 32.500 -1.177 0.000 0.788 67 K HN 0.614 nan 8.250 nan 0.000 0.488 68 T N -0.182 114.489 114.554 0.195 0.000 3.035 68 T HA 0.063 4.413 4.350 -0.000 0.000 0.259 68 T C 0.907 175.570 174.700 -0.061 0.000 1.078 68 T CA 0.235 62.421 62.100 0.144 0.000 1.132 68 T CB -0.151 68.894 68.868 0.295 0.000 0.900 68 T HN 0.039 nan 8.240 nan 0.000 0.480 69 F N 2.016 122.003 119.950 0.062 0.000 2.869 69 F HA 0.394 4.921 4.527 -0.000 0.000 0.298 69 F C 0.184 175.981 175.800 -0.004 0.000 1.235 69 F CA -0.516 57.495 58.000 0.018 0.000 1.402 69 F CB -0.907 38.113 39.000 0.033 0.000 1.142 69 F HN 0.072 nan 8.300 nan 0.000 0.529 70 I N 0.251 120.892 120.570 0.119 0.000 2.389 70 I HA 0.176 4.346 4.170 -0.000 0.000 0.288 70 I C 0.009 176.242 176.117 0.193 0.000 0.999 70 I CA -1.121 60.258 61.300 0.131 0.000 1.129 70 I CB 1.248 39.325 38.000 0.128 0.000 1.288 70 I HN -0.078 nan 8.210 nan 0.000 0.444 71 N N 4.703 123.474 118.700 0.118 0.000 2.427 71 N HA -0.009 4.730 4.740 -0.000 0.000 0.269 71 N C 0.002 175.569 175.510 0.094 0.000 1.235 71 N CA 0.467 53.590 53.050 0.122 0.000 0.934 71 N CB 0.212 38.758 38.487 0.098 0.000 1.121 71 N HN 0.430 nan 8.380 nan 0.000 0.480 72 H N 0.550 119.628 119.070 0.013 0.000 2.488 72 H HA 0.138 4.694 4.556 -0.000 0.000 0.294 72 H C 0.070 175.403 175.328 0.008 0.000 1.088 72 H CA -0.127 55.908 56.048 -0.022 0.000 1.086 72 H CB -0.043 29.675 29.762 -0.073 0.000 1.569 72 H HN 0.488 nan 8.280 nan 0.000 0.548 73 T N -1.335 113.294 114.554 0.126 0.000 3.162 73 T HA 0.070 4.420 4.350 -0.000 0.000 0.264 73 T C 0.608 175.353 174.700 0.075 0.000 0.959 73 T CA -0.291 61.873 62.100 0.107 0.000 1.118 73 T CB 0.298 69.230 68.868 0.107 0.000 0.979 73 T HN 0.513 nan 8.240 nan 0.000 0.679 74 Q N 1.649 121.494 119.800 0.076 0.000 1.924 74 Q HA 0.319 4.659 4.340 -0.000 0.000 0.207 74 Q C 0.875 176.951 176.000 0.127 0.000 0.831 74 Q CA 0.118 55.978 55.803 0.095 0.000 0.940 74 Q CB -0.073 28.725 28.738 0.099 0.000 1.263 74 Q HN 1.077 nan 8.270 nan 0.000 0.397 75 G N 1.676 110.536 108.800 0.100 0.000 2.273 75 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.280 75 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.280 75 G C -0.099 174.889 174.900 0.147 0.000 1.047 75 G CA 0.680 45.842 45.100 0.103 0.000 0.869 75 G HN 0.409 nan 8.290 nan 0.000 0.502 76 I N -0.086 120.528 120.570 0.074 0.000 2.354 76 I HA 0.347 4.517 4.170 -0.000 0.000 0.292 76 I C -2.042 174.027 176.117 -0.080 0.000 0.989 76 I CA -2.738 58.526 61.300 -0.060 0.000 1.188 76 I CB 1.712 39.464 38.000 -0.413 0.000 1.342 76 I HN -0.179 nan 8.210 nan 0.000 0.457 77 P HA -0.045 nan 4.420 nan 0.000 0.261 77 P C -0.639 176.525 177.300 -0.226 0.000 1.203 77 P CA 0.064 63.091 63.100 -0.121 0.000 0.767 77 P CB 0.237 31.888 31.700 -0.081 0.000 0.785 78 D N 2.969 123.194 120.400 -0.291 0.000 2.374 78 D HA 0.003 4.643 4.640 -0.000 0.000 0.240 78 D C 0.577 176.637 176.300 -0.399 0.000 1.229 78 D CA -0.242 53.415 54.000 -0.573 0.000 0.895 78 D CB 0.022 40.479 40.800 -0.573 0.000 1.046 78 D HN 0.220 nan 8.370 nan 0.000 0.498 79 F N 3.783 123.341 119.950 -0.654 0.000 2.293 79 F HA -0.073 4.454 4.527 -0.000 0.000 0.300 79 F C 1.016 176.286 175.800 -0.883 0.000 1.086 79 F CA 1.168 58.703 58.000 -0.776 0.000 1.375 79 F CB 0.031 38.426 39.000 -1.008 0.000 1.045 79 F HN 0.312 nan 8.300 nan 0.000 0.516 80 F N 0.005 119.703 119.950 -0.419 0.000 2.220 80 F HA 0.084 4.611 4.527 -0.000 0.000 0.290 80 F C 2.290 177.899 175.800 -0.318 0.000 1.080 80 F CA 0.622 58.281 58.000 -0.569 0.000 1.318 80 F CB -0.903 37.720 39.000 -0.628 0.000 1.063 80 F HN -0.355 nan 8.300 nan 0.000 0.498 81 K N 0.564 120.938 120.400 -0.044 0.000 2.009 81 K HA -0.244 4.076 4.320 -0.000 0.000 0.210 81 K C 2.055 178.647 176.600 -0.014 0.000 1.049 81 K CA 1.871 58.177 56.287 0.032 0.000 0.929 81 K CB -0.476 31.981 32.500 -0.072 0.000 0.714 81 K HN 0.358 nan 8.250 nan 0.000 0.440 82 Q N 0.282 119.991 119.800 -0.151 0.000 2.173 82 Q HA -0.154 4.185 4.340 -0.000 0.000 0.208 82 Q C 1.969 177.847 176.000 -0.204 0.000 0.989 82 Q CA 1.613 57.319 55.803 -0.161 0.000 0.872 82 Q CB -0.109 28.496 28.738 -0.221 0.000 0.909 82 Q HN 0.209 nan 8.270 nan 0.000 0.420 83 S N -0.075 115.400 115.700 -0.374 0.000 2.547 83 S HA -0.026 4.444 4.470 -0.000 0.000 0.235 83 S C 0.095 174.477 174.600 -0.364 0.000 0.980 83 S CA 0.426 58.373 58.200 -0.422 0.000 0.941 83 S CB -0.119 62.791 63.200 -0.482 0.000 0.763 83 S HN 0.174 nan 8.310 nan 0.000 0.532 84 F N 1.893 121.856 119.950 0.022 0.000 2.394 84 F HA 0.323 4.850 4.527 -0.000 0.000 0.340 84 F C -1.419 174.386 175.800 0.008 0.000 1.105 84 F CA -2.115 55.904 58.000 0.031 0.000 1.124 84 F CB 1.361 40.387 39.000 0.043 0.000 1.145 84 F HN -0.090 nan 8.300 nan 0.000 0.505 85 P HA 0.119 nan 4.420 nan 0.000 0.268 85 P C 0.496 177.950 177.300 0.257 0.000 1.248 85 P CA 0.382 63.643 63.100 0.268 0.000 0.851 85 P CB 0.580 32.356 31.700 0.127 0.000 1.238 86 E N 1.152 121.438 120.200 0.143 0.000 2.023 86 E HA 0.148 4.498 4.350 -0.000 0.000 0.196 86 E C 1.386 178.039 176.600 0.088 0.000 1.003 86 E CA 1.838 58.285 56.400 0.080 0.000 0.809 86 E CB -0.922 28.788 29.700 0.016 0.000 0.755 86 E HN 0.338 nan 8.360 nan 0.000 0.449 87 G N -0.721 108.072 108.800 -0.012 0.000 2.566 87 G HA2 0.037 3.997 3.960 -0.000 0.000 0.599 87 G HA3 0.037 3.997 3.960 -0.000 0.000 0.599 87 G C -0.685 174.189 174.900 -0.043 0.000 1.292 87 G CA -0.561 44.464 45.100 -0.124 0.000 0.922 87 G HN 0.355 nan 8.290 nan 0.000 0.514 88 F N -1.545 118.384 119.950 -0.035 0.000 2.640 88 F HA 0.941 5.468 4.527 -0.000 0.000 0.324 88 F C 0.223 176.112 175.800 0.148 0.000 1.077 88 F CA -0.452 57.589 58.000 0.068 0.000 0.965 88 F CB 1.765 40.857 39.000 0.152 0.000 1.351 88 F HN 1.131 nan 8.300 nan 0.000 0.487 89 T N -0.552 114.221 114.554 0.366 0.000 2.908 89 T HA 0.681 5.031 4.350 -0.000 0.000 0.290 89 T C -1.381 173.575 174.700 0.428 0.000 1.034 89 T CA -0.590 61.623 62.100 0.187 0.000 1.010 89 T CB 1.754 70.660 68.868 0.063 0.000 1.068 89 T HN 1.100 nan 8.240 nan 0.000 0.481 90 W N 2.166 123.590 121.300 0.207 0.000 2.950 90 W HA 0.724 5.383 4.660 -0.000 0.000 0.340 90 W C -1.128 175.364 176.519 -0.045 0.000 1.139 90 W CA -1.027 56.358 57.345 0.067 0.000 1.188 90 W CB 1.210 30.713 29.460 0.072 0.000 1.426 90 W HN 1.013 nan 8.180 nan 0.000 0.531 91 E N 2.582 122.922 120.200 0.234 0.000 2.248 91 E HA 0.691 5.041 4.350 -0.000 0.000 0.267 91 E C -1.608 175.091 176.600 0.164 0.000 0.877 91 E CA -0.997 55.491 56.400 0.147 0.000 0.759 91 E CB 3.348 33.063 29.700 0.026 0.000 1.182 91 E HN 0.595 nan 8.360 nan 0.000 0.418 92 R N 2.122 122.743 120.500 0.202 0.000 2.725 92 R HA 0.569 4.909 4.340 -0.000 0.000 0.277 92 R C -1.965 174.378 176.300 0.071 0.000 0.987 92 R CA -0.882 55.281 56.100 0.104 0.000 0.901 92 R CB 2.527 32.903 30.300 0.127 0.000 1.207 92 R HN 0.443 nan 8.270 nan 0.000 0.463 93 V N 2.927 122.855 119.914 0.025 0.000 2.531 93 V HA 0.543 4.663 4.120 -0.000 0.000 0.301 93 V C -1.168 174.933 176.094 0.011 0.000 1.034 93 V CA -0.153 62.165 62.300 0.030 0.000 0.865 93 V CB 2.146 33.979 31.823 0.017 0.000 0.995 93 V HN 0.882 nan 8.190 nan 0.000 0.424 94 T N 4.889 119.469 114.554 0.044 0.000 2.794 94 T HA 0.508 4.858 4.350 -0.000 0.000 0.280 94 T C -0.294 174.431 174.700 0.041 0.000 0.987 94 T CA -0.226 61.883 62.100 0.015 0.000 0.993 94 T CB 1.274 70.184 68.868 0.070 0.000 0.939 94 T HN 0.780 nan 8.240 nan 0.000 0.449 95 T N 3.715 118.242 114.554 -0.044 0.000 2.809 95 T HA 0.403 4.753 4.350 -0.000 0.000 0.296 95 T C -0.805 173.857 174.700 -0.063 0.000 1.015 95 T CA -0.475 61.617 62.100 -0.014 0.000 0.954 95 T CB 0.101 68.953 68.868 -0.027 0.000 0.950 95 T HN 0.372 nan 8.240 nan 0.000 0.450 96 Y N 1.632 121.910 120.300 -0.037 0.000 2.299 96 Y HA 0.198 4.748 4.550 -0.000 0.000 0.326 96 Y C 1.792 177.681 175.900 -0.018 0.000 1.164 96 Y CA -0.684 57.420 58.100 0.007 0.000 1.234 96 Y CB 0.739 39.208 38.460 0.015 0.000 1.219 96 Y HN 0.673 nan 8.280 nan 0.000 0.497 97 E N 0.819 121.094 120.200 0.125 0.000 2.418 97 E HA -0.146 4.204 4.350 -0.000 0.000 0.197 97 E C 0.468 177.109 176.600 0.067 0.000 1.026 97 E CA 0.989 57.430 56.400 0.069 0.000 0.862 97 E CB 0.117 29.848 29.700 0.052 0.000 0.799 97 E HN 0.687 nan 8.360 nan 0.000 0.518 98 D N -1.101 119.357 120.400 0.096 0.000 2.368 98 D HA 0.061 4.701 4.640 -0.000 0.000 0.218 98 D C 1.209 177.517 176.300 0.012 0.000 1.112 98 D CA 0.562 54.596 54.000 0.057 0.000 0.834 98 D CB 0.703 41.545 40.800 0.071 0.000 0.953 98 D HN 0.164 nan 8.370 nan 0.000 0.505 99 G N -0.609 108.183 108.800 -0.014 0.000 2.481 99 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.200 99 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.200 99 G C 0.748 175.513 174.900 -0.226 0.000 1.012 99 G CA -0.144 44.906 45.100 -0.083 0.000 0.676 99 G HN 0.691 nan 8.290 nan 0.000 0.488 100 G N -0.022 108.528 108.800 -0.417 0.000 2.414 100 G HA2 0.525 4.485 3.960 -0.000 0.000 0.236 100 G HA3 0.525 4.485 3.960 -0.000 0.000 0.236 100 G C -0.249 174.262 174.900 -0.648 0.000 1.293 100 G CA 0.783 45.181 45.100 -1.170 0.000 0.869 100 G HN 1.147 nan 8.290 nan 0.000 0.556 101 V N 3.082 122.617 119.914 -0.633 0.000 2.525 101 V HA 0.427 4.547 4.120 -0.000 0.000 0.299 101 V C -0.276 175.831 176.094 0.022 0.000 1.034 101 V CA -0.633 61.568 62.300 -0.166 0.000 0.863 101 V CB 1.649 33.422 31.823 -0.084 0.000 0.999 101 V HN 0.684 nan 8.190 nan 0.000 0.423 102 L N 5.504 126.841 121.223 0.189 0.000 2.345 102 L HA 0.694 5.034 4.340 -0.000 0.000 0.274 102 L C 0.400 177.366 176.870 0.159 0.000 0.999 102 L CA 0.072 55.063 54.840 0.253 0.000 0.849 102 L CB 1.863 44.154 42.059 0.387 0.000 1.220 102 L HN 0.874 nan 8.230 nan 0.000 0.422 103 T N 1.976 116.599 114.554 0.115 0.000 2.907 103 T HA 0.895 5.244 4.350 -0.000 0.000 0.284 103 T C -0.154 174.598 174.700 0.088 0.000 1.004 103 T CA -0.345 61.806 62.100 0.086 0.000 1.063 103 T CB 1.849 70.749 68.868 0.053 0.000 0.992 103 T HN 0.728 nan 8.240 nan 0.000 0.483 104 A N 2.128 125.008 122.820 0.099 0.000 2.539 104 A HA 0.891 5.211 4.320 -0.000 0.000 0.296 104 A C -0.075 177.496 177.584 -0.021 0.000 1.073 104 A CA -0.930 51.146 52.037 0.065 0.000 0.700 104 A CB 1.718 20.822 19.000 0.172 0.000 1.296 104 A HN 1.416 nan 8.150 nan 0.000 0.405 105 T N -0.742 113.696 114.554 -0.194 0.000 2.991 105 T HA 0.683 5.033 4.350 -0.000 0.000 0.303 105 T C -0.933 173.442 174.700 -0.540 0.000 1.015 105 T CA -0.623 61.284 62.100 -0.322 0.000 1.007 105 T CB 1.681 70.447 68.868 -0.170 0.000 1.034 105 T HN 0.753 nan 8.240 nan 0.000 0.446 106 Q N 1.579 120.850 119.800 -0.883 0.000 2.433 106 Q HA 0.514 4.854 4.340 -0.000 0.000 0.279 106 Q C -1.873 173.797 176.000 -0.552 0.000 1.105 106 Q CA -0.521 54.741 55.803 -0.901 0.000 0.815 106 Q CB 2.759 30.452 28.738 -1.741 0.000 1.403 106 Q HN 0.940 nan 8.270 nan 0.000 0.435 107 D N 0.061 120.266 120.400 -0.325 0.000 2.646 107 D HA 0.431 5.071 4.640 -0.000 0.000 0.245 107 D C -1.554 174.675 176.300 -0.118 0.000 1.099 107 D CA -0.115 53.775 54.000 -0.183 0.000 0.849 107 D CB 1.805 42.550 40.800 -0.091 0.000 1.448 107 D HN 0.266 nan 8.370 nan 0.000 0.489 108 T N 2.356 116.801 114.554 -0.182 0.000 2.786 108 T HA 0.612 4.962 4.350 -0.000 0.000 0.283 108 T C -0.867 173.846 174.700 0.022 0.000 0.992 108 T CA -0.586 61.456 62.100 -0.097 0.000 0.954 108 T CB 1.332 69.832 68.868 -0.614 0.000 0.934 108 T HN 0.267 nan 8.240 nan 0.000 0.440 109 S N 2.255 118.037 115.700 0.136 0.000 2.599 109 S HA 0.735 5.205 4.470 -0.000 0.000 0.287 109 S C -1.311 173.342 174.600 0.090 0.000 1.105 109 S CA -0.759 57.529 58.200 0.147 0.000 0.899 109 S CB 1.787 65.036 63.200 0.083 0.000 1.100 109 S HN 0.584 nan 8.310 nan 0.000 0.482 110 L N 2.479 123.732 121.223 0.050 0.000 2.333 110 L HA 0.719 5.059 4.340 -0.000 0.000 0.280 110 L C -1.085 175.754 176.870 -0.051 0.000 1.004 110 L CA -0.088 54.679 54.840 -0.120 0.000 0.820 110 L CB 1.585 43.438 42.059 -0.344 0.000 1.247 110 L HN 0.622 nan 8.230 nan 0.000 0.416 111 Q N 3.062 122.827 119.800 -0.058 0.000 2.294 111 Q HA 0.336 4.676 4.340 -0.000 0.000 0.264 111 Q C -1.112 174.870 176.000 -0.032 0.000 0.992 111 Q CA -0.237 55.550 55.803 -0.028 0.000 0.747 111 Q CB 1.275 30.010 28.738 -0.005 0.000 1.262 111 Q HN 0.638 nan 8.270 nan 0.000 0.452 112 D N 3.375 123.759 120.400 -0.026 0.000 2.904 112 D HA -0.170 4.470 4.640 -0.000 0.000 0.231 112 D C 0.519 176.801 176.300 -0.030 0.000 1.185 112 D CA 1.911 55.897 54.000 -0.024 0.000 0.783 112 D CB -0.744 40.046 40.800 -0.017 0.000 0.961 112 D HN 1.008 nan 8.370 nan 0.000 0.409 113 G N 1.000 109.773 108.800 -0.044 0.000 2.341 113 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.292 113 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.292 113 G C 0.412 175.289 174.900 -0.038 0.000 1.021 113 G CA 0.328 45.402 45.100 -0.044 0.000 0.905 113 G HN 1.136 nan 8.290 nan 0.000 0.508 114 C N 0.342 119.601 119.300 -0.068 0.000 2.608 114 C HA 0.678 5.138 4.460 -0.000 0.000 0.325 114 C C 0.324 175.247 174.990 -0.112 0.000 1.147 114 C CA -1.347 57.640 59.018 -0.051 0.000 1.359 114 C CB 0.602 28.326 27.740 -0.027 0.000 1.912 114 C HN 0.469 nan 8.230 nan 0.000 0.466 115 L N 6.736 127.880 121.223 -0.132 0.000 2.290 115 L HA 0.521 4.861 4.340 -0.000 0.000 0.284 115 L C -0.091 176.567 176.870 -0.353 0.000 1.078 115 L CA -0.090 54.616 54.840 -0.224 0.000 0.815 115 L CB 0.607 42.566 42.059 -0.166 0.000 1.162 115 L HN 0.491 nan 8.230 nan 0.000 0.435 116 I N 3.783 124.213 120.570 -0.234 0.000 2.362 116 I HA 0.281 4.451 4.170 -0.000 0.000 0.289 116 I C -0.775 175.331 176.117 -0.018 0.000 0.994 116 I CA -0.529 60.678 61.300 -0.156 0.000 1.158 116 I CB 1.286 39.303 38.000 0.029 0.000 1.315 116 I HN 0.363 nan 8.210 nan 0.000 0.451 117 Y N 4.207 124.530 120.300 0.038 0.000 2.328 117 Y HA 0.393 4.943 4.550 -0.000 0.000 0.337 117 Y C 0.105 176.034 175.900 0.047 0.000 0.966 117 Y CA -1.655 56.458 58.100 0.022 0.000 1.136 117 Y CB 0.991 39.476 38.460 0.041 0.000 1.170 117 Y HN 0.463 nan 8.280 nan 0.000 0.470 118 N N 1.984 120.792 118.700 0.179 0.000 2.417 118 N HA 0.693 5.433 4.740 -0.000 0.000 0.274 118 N C -1.494 173.989 175.510 -0.046 0.000 0.987 118 N CA -0.492 52.626 53.050 0.113 0.000 0.912 118 N CB 1.843 40.382 38.487 0.086 0.000 1.177 118 N HN 0.252 nan 8.380 nan 0.000 0.490 119 V N 1.637 121.511 119.914 -0.066 0.000 2.735 119 V HA 0.531 4.650 4.120 -0.000 0.000 0.310 119 V C -0.394 175.616 176.094 -0.140 0.000 1.061 119 V CA -0.924 61.264 62.300 -0.187 0.000 0.913 119 V CB 2.030 33.721 31.823 -0.221 0.000 1.005 119 V HN 0.446 nan 8.190 nan 0.000 0.428 120 K N 4.164 124.468 120.400 -0.161 0.000 2.323 120 K HA 0.645 4.965 4.320 -0.000 0.000 0.259 120 K C -1.296 175.248 176.600 -0.094 0.000 0.947 120 K CA -0.512 55.704 56.287 -0.119 0.000 0.819 120 K CB 2.429 34.870 32.500 -0.098 0.000 1.109 120 K HN 0.460 nan 8.250 nan 0.000 0.429 121 I N 2.205 122.728 120.570 -0.078 0.000 2.474 121 I HA 0.442 4.611 4.170 -0.000 0.000 0.294 121 I C -0.117 176.011 176.117 0.019 0.000 1.005 121 I CA -0.797 60.509 61.300 0.011 0.000 1.113 121 I CB 1.848 39.938 38.000 0.149 0.000 1.289 121 I HN 0.483 nan 8.210 nan 0.000 0.436 122 R N 3.067 123.603 120.500 0.060 0.000 2.569 122 R HA 0.596 4.936 4.340 -0.000 0.000 0.293 122 R C -0.862 175.502 176.300 0.106 0.000 1.186 122 R CA -0.325 55.818 56.100 0.072 0.000 0.956 122 R CB 1.652 31.979 30.300 0.044 0.000 1.196 122 R HN 0.907 nan 8.270 nan 0.000 0.444 123 G N 2.498 111.376 108.800 0.131 0.000 2.416 123 G HA2 0.588 4.548 3.960 -0.000 0.000 0.329 123 G HA3 0.588 4.548 3.960 -0.000 0.000 0.329 123 G C -0.874 174.169 174.900 0.238 0.000 1.173 123 G CA -0.449 44.792 45.100 0.236 0.000 0.929 123 G HN 0.498 nan 8.290 nan 0.000 0.475 124 V N -0.084 119.955 119.914 0.209 0.000 3.130 124 V HA 0.784 4.904 4.120 -0.000 0.000 0.310 124 V C 0.418 176.512 176.094 -0.000 0.000 1.158 124 V CA -0.807 61.563 62.300 0.117 0.000 1.029 124 V CB 1.707 33.559 31.823 0.048 0.000 1.057 124 V HN 0.983 nan 8.190 nan 0.000 0.436 125 N N -0.357 118.356 118.700 0.022 0.000 2.850 125 N HA -0.202 4.538 4.740 -0.000 0.000 0.249 125 N C -0.716 174.726 175.510 -0.114 0.000 1.060 125 N CA 1.113 54.129 53.050 -0.056 0.000 0.825 125 N CB -1.701 36.722 38.487 -0.106 0.000 1.132 125 N HN 0.776 nan 8.380 nan 0.000 0.564 126 F N 1.060 120.982 119.950 -0.047 0.000 2.504 126 F HA 0.297 4.824 4.527 -0.000 0.000 0.369 126 F C -1.349 174.428 175.800 -0.039 0.000 1.082 126 F CA -1.387 56.569 58.000 -0.074 0.000 1.216 126 F CB 0.421 39.341 39.000 -0.134 0.000 1.108 126 F HN -0.028 nan 8.300 nan 0.000 0.554 127 P HA 0.052 nan 4.420 nan 0.000 0.271 127 P C 0.504 177.851 177.300 0.079 0.000 1.226 127 P CA -0.094 63.050 63.100 0.072 0.000 0.765 127 P CB 1.037 32.764 31.700 0.046 0.000 0.835 128 S N 2.470 118.208 115.700 0.064 0.000 2.387 128 S HA -0.247 4.223 4.470 -0.000 0.000 0.230 128 S C 1.041 175.665 174.600 0.040 0.000 1.035 128 S CA 1.536 59.769 58.200 0.054 0.000 1.014 128 S CB -1.131 62.097 63.200 0.047 0.000 0.836 128 S HN 0.458 nan 8.310 nan 0.000 0.466 129 N N 1.664 120.385 118.700 0.034 0.000 2.295 129 N HA 0.389 5.129 4.740 -0.000 0.000 0.221 129 N C 0.276 175.800 175.510 0.024 0.000 1.129 129 N CA 0.101 53.166 53.050 0.024 0.000 0.836 129 N CB 0.564 39.063 38.487 0.019 0.000 1.040 129 N HN 0.551 nan 8.380 nan 0.000 0.494 130 G N 0.171 108.992 108.800 0.034 0.000 2.461 130 G HA2 0.246 4.206 3.960 -0.000 0.000 0.329 130 G HA3 0.246 4.206 3.960 -0.000 0.000 0.329 130 G C -1.690 173.223 174.900 0.021 0.000 1.170 130 G CA -1.309 43.812 45.100 0.035 0.000 0.935 130 G HN -0.114 nan 8.290 nan 0.000 0.492 131 P HA -0.123 nan 4.420 nan 0.000 0.217 131 P C 1.982 179.271 177.300 -0.019 0.000 1.148 131 P CA 0.503 63.599 63.100 -0.007 0.000 0.828 131 P CB 0.200 31.895 31.700 -0.009 0.000 0.783 132 V N -1.122 118.785 119.914 -0.013 0.000 2.270 132 V HA -0.211 3.909 4.120 -0.000 0.000 0.245 132 V C 2.289 178.363 176.094 -0.034 0.000 1.043 132 V CA 1.722 63.990 62.300 -0.054 0.000 1.014 132 V CB -0.924 30.830 31.823 -0.114 0.000 0.645 132 V HN 0.089 nan 8.190 nan 0.000 0.447 133 M N -0.723 118.874 119.600 -0.005 0.000 2.349 133 M HA -0.011 4.469 4.480 -0.000 0.000 0.266 133 M C 1.941 178.240 176.300 -0.002 0.000 1.076 133 M CA 1.205 56.513 55.300 0.012 0.000 1.126 133 M CB -0.880 31.742 32.600 0.036 0.000 1.392 133 M HN 0.344 nan 8.290 nan 0.000 0.440 134 Q N 0.727 120.522 119.800 -0.007 0.000 2.403 134 Q HA 0.064 4.404 4.340 -0.000 0.000 0.203 134 Q C -0.040 175.942 176.000 -0.030 0.000 0.932 134 Q CA 0.117 55.911 55.803 -0.016 0.000 0.945 134 Q CB 0.077 28.809 28.738 -0.010 0.000 1.045 134 Q HN 0.454 nan 8.270 nan 0.000 0.511 135 K N 1.205 121.584 120.400 -0.035 0.000 3.244 135 K HA -0.153 4.167 4.320 -0.000 0.000 0.270 135 K C -0.444 176.129 176.600 -0.046 0.000 1.016 135 K CA 0.490 56.750 56.287 -0.046 0.000 0.754 135 K CB -0.963 31.501 32.500 -0.061 0.000 1.326 135 K HN 0.136 nan 8.250 nan 0.000 0.465 136 K N 0.653 121.027 120.400 -0.044 0.000 3.095 136 K HA 0.072 4.392 4.320 -0.000 0.000 0.220 136 K C 0.334 176.894 176.600 -0.066 0.000 1.216 136 K CA -0.021 56.236 56.287 -0.049 0.000 1.167 136 K CB 0.550 33.027 32.500 -0.039 0.000 1.199 136 K HN 0.414 nan 8.250 nan 0.000 0.458 137 T N -2.267 112.239 114.554 -0.080 0.000 2.924 137 T HA 0.637 4.986 4.350 -0.000 0.000 0.291 137 T C 0.158 174.789 174.700 -0.116 0.000 1.045 137 T CA -0.877 61.151 62.100 -0.119 0.000 1.015 137 T CB 1.316 70.088 68.868 -0.161 0.000 1.103 137 T HN 0.201 nan 8.240 nan 0.000 0.496 138 L N 1.586 122.724 121.223 -0.143 0.000 3.025 138 L HA 0.592 4.932 4.340 -0.000 0.000 0.307 138 L C 0.940 177.744 176.870 -0.109 0.000 1.303 138 L CA -0.419 54.359 54.840 -0.103 0.000 0.817 138 L CB 0.100 42.111 42.059 -0.080 0.000 1.227 138 L HN 1.354 nan 8.230 nan 0.000 0.571 139 G N -0.645 108.046 108.800 -0.181 0.000 2.796 139 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.571 139 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.571 139 G C -1.128 173.633 174.900 -0.231 0.000 1.370 139 G CA -0.741 44.262 45.100 -0.162 0.000 0.856 139 G HN 0.155 nan 8.290 nan 0.000 0.538 140 W N 0.368 121.717 121.300 0.083 0.000 2.516 140 W HA 0.645 5.305 4.660 -0.000 0.000 0.343 140 W C 0.742 177.308 176.519 0.078 0.000 1.094 140 W CA -0.730 56.666 57.345 0.085 0.000 1.250 140 W CB 0.884 30.384 29.460 0.067 0.000 1.308 140 W HN 0.553 nan 8.180 nan 0.000 0.588 141 E N 0.831 121.239 120.200 0.345 0.000 2.391 141 E HA 0.371 4.721 4.350 -0.000 0.000 0.255 141 E C 0.185 176.895 176.600 0.183 0.000 1.187 141 E CA -0.171 56.359 56.400 0.216 0.000 0.941 141 E CB 0.495 30.288 29.700 0.154 0.000 1.010 141 E HN 0.483 nan 8.360 nan 0.000 0.458 142 A N 0.967 123.851 122.820 0.107 0.000 2.386 142 A HA 0.387 4.707 4.320 -0.000 0.000 0.246 142 A C 0.152 177.755 177.584 0.032 0.000 1.089 142 A CA 0.180 52.254 52.037 0.062 0.000 0.790 142 A CB 0.214 19.240 19.000 0.043 0.000 1.042 142 A HN 0.587 nan 8.150 nan 0.000 0.497 143 S N -0.846 114.850 115.700 -0.007 0.000 2.607 143 S HA 0.783 5.253 4.470 -0.000 0.000 0.273 143 S C -0.641 173.933 174.600 -0.044 0.000 1.148 143 S CA -0.547 57.633 58.200 -0.035 0.000 0.833 143 S CB 1.566 64.721 63.200 -0.074 0.000 1.130 143 S HN 0.825 nan 8.310 nan 0.000 0.470 144 T N 1.233 115.761 114.554 -0.044 0.000 2.887 144 T HA 0.669 5.019 4.350 -0.000 0.000 0.288 144 T C -1.245 173.435 174.700 -0.033 0.000 1.021 144 T CA -0.580 61.502 62.100 -0.030 0.000 1.000 144 T CB 1.622 70.477 68.868 -0.022 0.000 1.034 144 T HN 0.760 nan 8.240 nan 0.000 0.467 145 E N 2.422 122.605 120.200 -0.027 0.000 2.272 145 E HA 0.527 4.877 4.350 -0.000 0.000 0.269 145 E C -1.229 175.351 176.600 -0.034 0.000 0.877 145 E CA -0.742 55.627 56.400 -0.052 0.000 0.755 145 E CB 1.733 31.365 29.700 -0.114 0.000 1.192 145 E HN 0.595 nan 8.360 nan 0.000 0.422 146 M N 5.637 125.231 119.600 -0.009 0.000 2.129 146 M HA 0.348 4.828 4.480 -0.000 0.000 0.348 146 M C -1.942 174.262 176.300 -0.161 0.000 1.116 146 M CA -0.705 54.551 55.300 -0.074 0.000 1.022 146 M CB 0.478 33.139 32.600 0.102 0.000 1.599 146 M HN 0.436 nan 8.290 nan 0.000 0.449 147 L N 7.003 127.965 121.223 -0.435 0.000 2.322 147 L HA 0.577 4.917 4.340 -0.000 0.000 0.281 147 L C -0.970 175.767 176.870 -0.221 0.000 1.014 147 L CA -0.498 54.113 54.840 -0.381 0.000 0.815 147 L CB 1.251 42.885 42.059 -0.708 0.000 1.247 147 L HN 0.623 nan 8.230 nan 0.000 0.421 148 Y N 1.250 121.411 120.300 -0.232 0.000 2.536 148 Y HA 0.874 5.424 4.550 -0.000 0.000 0.347 148 Y C -2.890 172.930 175.900 -0.132 0.000 1.000 148 Y CA -3.950 54.057 58.100 -0.154 0.000 1.051 148 Y CB 0.536 38.931 38.460 -0.108 0.000 1.259 148 Y HN 0.361 nan 8.280 nan 0.000 0.468 149 P HA 0.417 nan 4.420 nan 0.000 0.269 149 P C -1.103 176.108 177.300 -0.149 0.000 1.209 149 P CA 0.356 63.364 63.100 -0.152 0.000 0.776 149 P CB 0.766 32.441 31.700 -0.042 0.000 0.876 150 A N 1.994 124.711 122.820 -0.171 0.000 2.508 150 A HA 0.443 4.763 4.320 -0.000 0.000 0.297 150 A C -0.556 176.983 177.584 -0.075 0.000 1.036 150 A CA -0.518 51.453 52.037 -0.110 0.000 0.957 150 A CB -0.269 18.627 19.000 -0.173 0.000 1.428 150 A HN 0.613 nan 8.150 nan 0.000 0.393 151 D N 1.458 121.841 120.400 -0.028 0.000 2.870 151 D HA -0.085 4.554 4.640 -0.000 0.000 0.228 151 D C 1.174 177.478 176.300 0.007 0.000 1.147 151 D CA 2.616 56.612 54.000 -0.007 0.000 0.757 151 D CB -1.194 39.604 40.800 -0.004 0.000 1.091 151 D HN 2.354 nan 8.370 nan 0.000 0.429 152 G N -1.913 106.889 108.800 0.004 0.000 2.159 152 G HA2 -0.038 3.921 3.960 -0.000 0.000 0.256 152 G HA3 -0.038 3.921 3.960 -0.000 0.000 0.256 152 G C 0.583 175.533 174.900 0.084 0.000 0.977 152 G CA 0.283 45.407 45.100 0.041 0.000 0.652 152 G HN 1.097 nan 8.290 nan 0.000 0.531 153 G N -1.287 107.503 108.800 -0.016 0.000 3.105 153 G HA2 0.779 4.739 3.960 -0.000 0.000 0.277 153 G HA3 0.779 4.739 3.960 -0.000 0.000 0.277 153 G C -0.539 174.112 174.900 -0.415 0.000 1.375 153 G CA -1.012 44.014 45.100 -0.124 0.000 0.962 153 G HN 0.665 nan 8.290 nan 0.000 0.541 154 L N -0.022 120.868 121.223 -0.556 0.000 2.331 154 L HA 0.580 4.919 4.340 -0.000 0.000 0.275 154 L C -0.099 176.614 176.870 -0.261 0.000 1.022 154 L CA -0.721 53.831 54.840 -0.480 0.000 0.812 154 L CB 2.000 43.692 42.059 -0.612 0.000 1.257 154 L HN 0.476 nan 8.230 nan 0.000 0.435 155 E N 0.210 120.081 120.200 -0.548 0.000 2.235 155 E HA 0.675 5.025 4.350 -0.000 0.000 0.265 155 E C -0.570 175.831 176.600 -0.331 0.000 0.940 155 E CA -0.728 55.369 56.400 -0.505 0.000 0.819 155 E CB 2.478 31.737 29.700 -0.735 0.000 1.206 155 E HN 0.753 nan 8.360 nan 0.000 0.409 156 G N 1.125 109.907 108.800 -0.030 0.000 2.638 156 G HA2 0.576 4.536 3.960 -0.000 0.000 0.302 156 G HA3 0.576 4.536 3.960 -0.000 0.000 0.302 156 G C -1.005 173.944 174.900 0.082 0.000 1.365 156 G CA -0.551 44.607 45.100 0.096 0.000 0.987 156 G HN 0.142 nan 8.290 nan 0.000 0.495 157 R N 0.080 120.623 120.500 0.072 0.000 2.673 157 R HA 0.839 5.179 4.340 -0.000 0.000 0.281 157 R C -1.216 175.076 176.300 -0.014 0.000 0.991 157 R CA -0.887 55.233 56.100 0.034 0.000 0.896 157 R CB 1.835 32.169 30.300 0.057 0.000 1.201 157 R HN 0.650 nan 8.270 nan 0.000 0.457 158 S N 1.052 116.725 115.700 -0.045 0.000 2.556 158 S HA 0.328 4.798 4.470 -0.000 0.000 0.280 158 S C -2.004 172.545 174.600 -0.084 0.000 1.141 158 S CA -0.745 57.414 58.200 -0.069 0.000 0.883 158 S CB 1.198 64.335 63.200 -0.104 0.000 1.103 158 S HN 0.471 nan 8.310 nan 0.000 0.453 159 D N 3.402 123.757 120.400 -0.074 0.000 2.256 159 D HA 0.512 5.152 4.640 -0.000 0.000 0.246 159 D C -0.532 175.728 176.300 -0.067 0.000 1.042 159 D CA -0.365 53.593 54.000 -0.071 0.000 0.841 159 D CB 1.655 42.427 40.800 -0.047 0.000 1.223 159 D HN 0.470 nan 8.370 nan 0.000 0.470 160 M N 0.827 120.394 119.600 -0.055 0.000 2.602 160 M HA 0.576 5.056 4.480 -0.000 0.000 0.312 160 M C -0.910 175.529 176.300 0.230 0.000 1.181 160 M CA -0.885 54.430 55.300 0.026 0.000 0.910 160 M CB 2.585 35.059 32.600 -0.209 0.000 1.723 160 M HN 0.385 nan 8.290 nan 0.000 0.459 161 A N 2.396 125.423 122.820 0.346 0.000 2.319 161 A HA 0.707 5.027 4.320 -0.000 0.000 0.310 161 A C -1.462 176.373 177.584 0.418 0.000 1.152 161 A CA -0.588 51.644 52.037 0.325 0.000 0.783 161 A CB 0.844 19.893 19.000 0.081 0.000 1.184 161 A HN 0.712 nan 8.150 nan 0.000 0.474 162 L N 2.864 124.179 121.223 0.154 0.000 2.261 162 L HA 0.355 4.695 4.340 -0.000 0.000 0.289 162 L C 0.316 177.123 176.870 -0.105 0.000 1.059 162 L CA -0.030 54.612 54.840 -0.329 0.000 0.816 162 L CB 0.301 41.943 42.059 -0.694 0.000 1.191 162 L HN 0.689 nan 8.230 nan 0.000 0.431 163 K N 4.894 125.231 120.400 -0.106 0.000 2.469 163 K HA 0.279 4.599 4.320 -0.000 0.000 0.274 163 K C -0.780 175.697 176.600 -0.206 0.000 0.983 163 K CA 0.259 56.427 56.287 -0.198 0.000 0.974 163 K CB 0.439 32.858 32.500 -0.134 0.000 0.913 163 K HN 0.559 nan 8.250 nan 0.000 0.493 164 L N 1.240 122.330 121.223 -0.222 0.000 2.301 164 L HA 0.391 4.730 4.340 -0.000 0.000 0.264 164 L C -0.446 176.353 176.870 -0.118 0.000 1.016 164 L CA -1.499 53.254 54.840 -0.145 0.000 0.821 164 L CB 1.858 43.850 42.059 -0.111 0.000 1.346 164 L HN 0.265 nan 8.230 nan 0.000 0.429 165 V N 1.310 121.173 119.914 -0.085 0.000 2.521 165 V HA 0.296 4.416 4.120 -0.000 0.000 0.286 165 V C 1.020 177.079 176.094 -0.059 0.000 1.034 165 V CA 1.262 63.523 62.300 -0.066 0.000 1.045 165 V CB 0.527 32.319 31.823 -0.051 0.000 0.974 165 V HN 1.085 nan 8.190 nan 0.000 0.480 166 G N 3.413 112.181 108.800 -0.054 0.000 2.141 166 G HA2 0.143 4.103 3.960 -0.000 0.000 0.231 166 G HA3 0.143 4.103 3.960 -0.000 0.000 0.231 166 G C 0.769 175.635 174.900 -0.056 0.000 0.984 166 G CA 0.000 45.073 45.100 -0.045 0.000 0.660 166 G HN 2.259 nan 8.290 nan 0.000 0.525 167 G N -1.308 107.443 108.800 -0.083 0.000 2.860 167 G HA2 0.483 4.443 3.960 -0.000 0.000 0.553 167 G HA3 0.483 4.443 3.960 -0.000 0.000 0.553 167 G C 1.300 176.116 174.900 -0.140 0.000 1.439 167 G CA 1.096 46.127 45.100 -0.115 0.000 0.879 167 G HN 2.725 nan 8.290 nan 0.000 0.545 168 G N -1.451 107.231 108.800 -0.196 0.000 2.712 168 G HA2 0.383 4.343 3.960 -0.000 0.000 0.686 168 G HA3 0.383 4.343 3.960 -0.000 0.000 0.686 168 G C -0.595 174.100 174.900 -0.342 0.000 1.321 168 G CA 0.615 45.621 45.100 -0.157 0.000 0.813 168 G HN 1.974 nan 8.290 nan 0.000 0.599 169 H N -1.020 118.055 119.070 0.008 0.000 2.679 169 H HA 0.720 5.276 4.556 -0.000 0.000 0.367 169 H C -0.231 175.114 175.328 0.028 0.000 1.162 169 H CA -0.810 55.245 56.048 0.012 0.000 1.181 169 H CB 1.921 31.700 29.762 0.027 0.000 1.693 169 H HN 0.616 nan 8.280 nan 0.000 0.538 170 L N 3.175 124.493 121.223 0.160 0.000 2.298 170 L HA 0.371 4.711 4.340 -0.000 0.000 0.284 170 L C -1.361 175.625 176.870 0.194 0.000 1.013 170 L CA -0.554 54.383 54.840 0.161 0.000 0.824 170 L CB 0.412 42.566 42.059 0.159 0.000 1.221 170 L HN 0.491 nan 8.230 nan 0.000 0.418 171 I N 4.600 125.261 120.570 0.153 0.000 2.396 171 I HA 0.404 4.574 4.170 -0.000 0.000 0.292 171 I C 0.393 176.530 176.117 0.033 0.000 0.999 171 I CA -0.339 61.023 61.300 0.103 0.000 1.310 171 I CB 0.876 38.910 38.000 0.056 0.000 1.404 171 I HN 0.819 nan 8.210 nan 0.000 0.496 172 C N 4.902 124.173 119.300 -0.048 0.000 3.080 172 C HA 0.633 5.093 4.460 -0.000 0.000 0.307 172 C C -0.555 174.326 174.990 -0.181 0.000 1.311 172 C CA -0.845 58.023 59.018 -0.249 0.000 1.533 172 C CB 2.268 29.546 27.740 -0.770 0.000 1.970 172 C HN 0.875 nan 8.230 nan 0.000 0.467 173 N N 1.057 119.644 118.700 -0.187 0.000 2.354 173 N HA 0.646 5.386 4.740 -0.000 0.000 0.287 173 N C -1.931 173.501 175.510 -0.130 0.000 1.016 173 N CA -0.235 52.741 53.050 -0.124 0.000 0.871 173 N CB 1.476 39.916 38.487 -0.079 0.000 1.299 173 N HN 0.702 nan 8.380 nan 0.000 0.482 174 L N 3.021 124.170 121.223 -0.123 0.000 2.313 174 L HA 0.464 4.804 4.340 -0.000 0.000 0.283 174 L C 0.025 176.847 176.870 -0.081 0.000 1.013 174 L CA -0.266 54.503 54.840 -0.119 0.000 0.816 174 L CB 1.440 43.399 42.059 -0.167 0.000 1.236 174 L HN 0.347 nan 8.230 nan 0.000 0.419 175 K N 2.320 122.680 120.400 -0.067 0.000 2.483 175 K HA 0.644 4.964 4.320 -0.000 0.000 0.256 175 K C -1.014 175.535 176.600 -0.086 0.000 0.961 175 K CA -0.492 55.765 56.287 -0.050 0.000 0.873 175 K CB 1.652 34.138 32.500 -0.024 0.000 1.107 175 K HN 0.546 nan 8.250 nan 0.000 0.432 176 T N 0.876 115.345 114.554 -0.142 0.000 2.856 176 T HA 0.401 4.751 4.350 -0.000 0.000 0.283 176 T C -0.292 174.178 174.700 -0.382 0.000 1.008 176 T CA -0.713 61.201 62.100 -0.309 0.000 0.997 176 T CB 1.795 70.338 68.868 -0.541 0.000 0.992 176 T HN 0.272 nan 8.240 nan 0.000 0.454 177 T N 2.544 116.860 114.554 -0.395 0.000 2.812 177 T HA 0.498 4.848 4.350 -0.000 0.000 0.282 177 T C -1.295 173.209 174.700 -0.326 0.000 0.990 177 T CA -0.540 61.378 62.100 -0.303 0.000 0.960 177 T CB 0.402 69.202 68.868 -0.114 0.000 0.948 177 T HN 0.475 nan 8.240 nan 0.000 0.438 178 Y N 2.188 122.529 120.300 0.067 0.000 2.356 178 Y HA 0.508 5.057 4.550 -0.000 0.000 0.334 178 Y C 0.778 176.809 175.900 0.219 0.000 0.958 178 Y CA -1.022 57.209 58.100 0.219 0.000 1.196 178 Y CB 0.961 39.516 38.460 0.158 0.000 1.137 178 Y HN 0.276 nan 8.280 nan 0.000 0.485 179 R N 1.499 122.258 120.500 0.431 0.000 2.445 179 R HA 0.507 4.847 4.340 -0.000 0.000 0.308 179 R C -0.456 176.061 176.300 0.363 0.000 0.961 179 R CA -0.790 55.512 56.100 0.338 0.000 0.862 179 R CB 2.013 32.426 30.300 0.189 0.000 1.144 179 R HN 0.513 nan 8.270 nan 0.000 0.447 180 S N 1.249 117.111 115.700 0.269 0.000 2.499 180 S HA 0.150 4.620 4.470 -0.000 0.000 0.279 180 S C 0.819 175.434 174.600 0.026 0.000 1.219 180 S CA -0.490 57.726 58.200 0.027 0.000 1.062 180 S CB 0.886 63.926 63.200 -0.267 0.000 0.978 180 S HN 0.534 nan 8.310 nan 0.000 0.489 181 K N 2.290 122.695 120.400 0.008 0.000 2.305 181 K HA 0.060 4.380 4.320 -0.000 0.000 0.199 181 K C 0.536 177.119 176.600 -0.028 0.000 1.047 181 K CA 0.473 56.761 56.287 0.002 0.000 0.976 181 K CB 0.108 32.615 32.500 0.012 0.000 0.765 181 K HN 0.434 nan 8.250 nan 0.000 0.474 182 K N 2.233 122.586 120.400 -0.078 0.000 2.276 182 K HA 0.118 4.438 4.320 -0.000 0.000 0.283 182 K C -2.596 173.961 176.600 -0.072 0.000 1.044 182 K CA -2.065 54.171 56.287 -0.084 0.000 0.944 182 K CB 0.851 33.270 32.500 -0.136 0.000 1.012 182 K HN -0.245 nan 8.250 nan 0.000 0.472 183 P HA 0.059 nan 4.420 nan 0.000 0.274 183 P C -0.224 177.058 177.300 -0.029 0.000 1.237 183 P CA -0.235 62.851 63.100 -0.023 0.000 0.793 183 P CB 1.009 32.702 31.700 -0.012 0.000 0.977 184 A N 2.503 125.318 122.820 -0.010 0.000 1.917 184 A HA -0.281 4.039 4.320 -0.000 0.000 0.219 184 A C 1.789 179.365 177.584 -0.013 0.000 1.182 184 A CA 1.760 53.795 52.037 -0.003 0.000 0.633 184 A CB -1.217 17.792 19.000 0.014 0.000 0.819 184 A HN 0.539 nan 8.150 nan 0.000 0.448 185 K N 0.012 120.405 120.400 -0.011 0.000 2.128 185 K HA -0.272 4.048 4.320 -0.000 0.000 0.220 185 K C 0.667 177.256 176.600 -0.018 0.000 1.049 185 K CA 2.346 58.626 56.287 -0.012 0.000 0.948 185 K CB -0.978 31.516 32.500 -0.011 0.000 0.742 185 K HN 0.758 nan 8.250 nan 0.000 0.465 186 N N -0.274 118.408 118.700 -0.030 0.000 2.235 186 N HA 0.207 4.946 4.740 -0.000 0.000 0.231 186 N C -0.654 174.821 175.510 -0.058 0.000 1.177 186 N CA -0.175 52.854 53.050 -0.036 0.000 0.874 186 N CB 0.538 39.006 38.487 -0.033 0.000 1.097 186 N HN -0.015 nan 8.380 nan 0.000 0.518 187 L N 0.874 122.059 121.223 -0.064 0.000 2.282 187 L HA 0.396 4.736 4.340 -0.000 0.000 0.288 187 L C 0.068 176.915 176.870 -0.039 0.000 1.033 187 L CA -0.850 53.939 54.840 -0.085 0.000 0.807 187 L CB 1.215 43.208 42.059 -0.110 0.000 1.209 187 L HN -0.113 nan 8.230 nan 0.000 0.423 188 K N 3.747 124.121 120.400 -0.042 0.000 2.248 188 K HA 0.415 4.734 4.320 -0.000 0.000 0.281 188 K C -0.592 176.008 176.600 0.001 0.000 1.054 188 K CA -0.234 56.043 56.287 -0.017 0.000 0.903 188 K CB 0.658 33.146 32.500 -0.020 0.000 1.077 188 K HN 0.335 nan 8.250 nan 0.000 0.474 189 M N 6.332 125.946 119.600 0.023 0.000 2.216 189 M HA 0.322 4.802 4.480 -0.000 0.000 0.356 189 M C -1.964 174.344 176.300 0.014 0.000 1.205 189 M CA -2.498 52.823 55.300 0.035 0.000 1.122 189 M CB 0.666 33.286 32.600 0.033 0.000 1.571 189 M HN 0.546 nan 8.290 nan 0.000 0.464 190 P HA 0.460 nan 4.420 nan 0.000 0.282 190 P C -0.118 177.223 177.300 0.067 0.000 1.287 190 P CA -0.326 62.763 63.100 -0.018 0.000 0.792 190 P CB 0.727 32.288 31.700 -0.232 0.000 1.163 191 G N -1.000 107.900 108.800 0.167 0.000 2.613 191 G HA2 0.392 4.352 3.960 -0.000 0.000 0.303 191 G HA3 0.392 4.352 3.960 -0.000 0.000 0.303 191 G C -0.582 174.425 174.900 0.177 0.000 1.312 191 G CA -0.806 44.407 45.100 0.188 0.000 1.036 191 G HN 0.342 nan 8.290 nan 0.000 0.513 192 V N 1.092 121.073 119.914 0.112 0.000 2.621 192 V HA 0.134 4.254 4.120 -0.000 0.000 0.300 192 V C -0.029 175.969 176.094 -0.159 0.000 1.031 192 V CA 0.936 63.211 62.300 -0.041 0.000 1.210 192 V CB -1.950 29.853 31.823 -0.034 0.000 0.864 192 V HN 0.658 nan 8.190 nan 0.000 0.477 193 Y N 4.422 124.378 120.300 -0.574 0.000 2.669 193 Y HA 0.839 5.388 4.550 -0.000 0.000 0.335 193 Y C -1.351 174.006 175.900 -0.905 0.000 1.116 193 Y CA -2.276 55.377 58.100 -0.746 0.000 1.081 193 Y CB 1.521 39.610 38.460 -0.619 0.000 1.297 193 Y HN 0.367 nan 8.280 nan 0.000 0.484 194 Y N 0.112 120.370 120.300 -0.071 0.000 2.425 194 Y HA 0.669 5.218 4.550 -0.000 0.000 0.344 194 Y C -1.063 174.774 175.900 -0.105 0.000 0.969 194 Y CA -1.440 56.580 58.100 -0.134 0.000 1.052 194 Y CB 2.411 40.838 38.460 -0.056 0.000 1.215 194 Y HN 0.508 nan 8.280 nan 0.000 0.451 195 V N 3.670 123.573 119.914 -0.019 0.000 2.376 195 V HA 0.277 4.396 4.120 -0.000 0.000 0.287 195 V C -0.764 175.315 176.094 -0.025 0.000 1.015 195 V CA -0.965 61.309 62.300 -0.043 0.000 0.834 195 V CB 1.218 32.976 31.823 -0.109 0.000 1.001 195 V HN 0.714 nan 8.190 nan 0.000 0.428 196 D N 5.665 126.060 120.400 -0.009 0.000 2.255 196 D HA 0.571 5.211 4.640 -0.000 0.000 0.249 196 D C 0.026 176.312 176.300 -0.024 0.000 1.078 196 D CA -0.236 53.755 54.000 -0.014 0.000 0.896 196 D CB 1.660 42.459 40.800 -0.002 0.000 1.194 196 D HN 0.627 nan 8.370 nan 0.000 0.429 197 R N 0.556 121.039 120.500 -0.029 0.000 2.643 197 R HA 0.612 4.952 4.340 -0.000 0.000 0.269 197 R C -0.812 175.480 176.300 -0.012 0.000 1.037 197 R CA -1.044 55.038 56.100 -0.031 0.000 0.894 197 R CB 2.260 32.522 30.300 -0.064 0.000 1.238 197 R HN 0.233 nan 8.270 nan 0.000 0.459 198 R N 1.938 122.440 120.500 0.002 0.000 2.562 198 R HA 0.531 4.871 4.340 -0.000 0.000 0.298 198 R C -1.423 174.892 176.300 0.025 0.000 0.961 198 R CA -0.816 55.306 56.100 0.035 0.000 0.881 198 R CB 1.690 32.029 30.300 0.064 0.000 1.159 198 R HN 0.714 nan 8.270 nan 0.000 0.450 199 L N 3.563 124.822 121.223 0.060 0.000 2.406 199 L HA 0.450 4.790 4.340 -0.000 0.000 0.270 199 L C -1.260 175.698 176.870 0.146 0.000 0.982 199 L CA -0.258 54.623 54.840 0.067 0.000 0.843 199 L CB 1.597 43.675 42.059 0.032 0.000 1.225 199 L HN 0.686 nan 8.230 nan 0.000 0.412 200 E N 3.640 123.923 120.200 0.139 0.000 2.199 200 E HA 0.293 4.643 4.350 -0.000 0.000 0.265 200 E C -0.989 175.684 176.600 0.121 0.000 0.882 200 E CA -1.054 55.432 56.400 0.144 0.000 0.759 200 E CB 2.128 31.912 29.700 0.140 0.000 1.148 200 E HN 0.346 nan 8.360 nan 0.000 0.412 201 R N 3.159 123.723 120.500 0.106 0.000 2.435 201 R HA 0.005 4.345 4.340 -0.000 0.000 0.325 201 R C 0.393 176.710 176.300 0.028 0.000 1.149 201 R CA 0.184 56.318 56.100 0.057 0.000 0.995 201 R CB -0.364 29.967 30.300 0.051 0.000 1.008 201 R HN 0.546 nan 8.270 nan 0.000 0.470 202 I N 2.296 122.877 120.570 0.018 0.000 2.716 202 I HA 0.155 4.325 4.170 -0.000 0.000 0.259 202 I C 0.218 176.327 176.117 -0.012 0.000 1.172 202 I CA 1.002 62.306 61.300 0.007 0.000 1.478 202 I CB -0.264 37.745 38.000 0.015 0.000 1.104 202 I HN 0.618 nan 8.210 nan 0.000 0.439 203 K N 0.369 120.750 120.400 -0.033 0.000 2.587 203 K HA 0.380 4.700 4.320 -0.000 0.000 0.276 203 K C -1.616 174.946 176.600 -0.063 0.000 0.956 203 K CA -0.544 55.728 56.287 -0.024 0.000 0.857 203 K CB 1.866 34.374 32.500 0.014 0.000 1.431 203 K HN 0.097 nan 8.250 nan 0.000 0.420 204 E N 1.210 121.391 120.200 -0.032 0.000 2.372 204 E HA 0.688 5.038 4.350 -0.000 0.000 0.279 204 E C -1.327 175.282 176.600 0.015 0.000 0.946 204 E CA -1.085 55.283 56.400 -0.053 0.000 0.769 204 E CB 1.856 31.478 29.700 -0.131 0.000 1.230 204 E HN 0.568 nan 8.360 nan 0.000 0.442 205 A N 1.579 124.437 122.820 0.063 0.000 3.944 205 A HA 0.401 4.720 4.320 -0.000 0.000 0.151 205 A C -0.630 176.948 177.584 -0.010 0.000 1.301 205 A CA -0.243 51.819 52.037 0.042 0.000 1.020 205 A CB -0.204 18.834 19.000 0.064 0.000 1.627 205 A HN 0.814 nan 8.150 nan 0.000 0.661 206 D N 1.251 121.643 120.400 -0.013 0.000 2.501 206 D HA 0.067 4.707 4.640 -0.000 0.000 0.268 206 D C -0.687 175.587 176.300 -0.045 0.000 1.361 206 D CA 0.367 54.348 54.000 -0.030 0.000 1.258 206 D CB -0.799 39.984 40.800 -0.028 0.000 1.136 206 D HN 0.506 nan 8.370 nan 0.000 0.528 207 K N 2.072 122.438 120.400 -0.058 0.000 3.257 207 K HA -0.260 4.059 4.320 -0.000 0.000 0.270 207 K C -0.056 176.476 176.600 -0.113 0.000 0.984 207 K CA 0.732 56.972 56.287 -0.078 0.000 0.739 207 K CB -1.389 31.069 32.500 -0.070 0.000 1.351 207 K HN 0.618 nan 8.250 nan 0.000 0.463 208 E N -3.185 116.928 120.200 -0.145 0.000 3.547 208 E HA -0.300 4.050 4.350 -0.000 0.000 0.300 208 E C 0.946 177.380 176.600 -0.277 0.000 0.857 208 E CA 1.502 57.748 56.400 -0.257 0.000 1.039 208 E CB -1.632 27.944 29.700 -0.206 0.000 1.524 208 E HN 0.797 nan 8.360 nan 0.000 0.457 209 T N -2.206 112.264 114.554 -0.139 0.000 3.035 209 T HA -0.071 4.279 4.350 -0.000 0.000 0.268 209 T C 0.376 175.061 174.700 -0.026 0.000 1.109 209 T CA 1.019 63.080 62.100 -0.065 0.000 1.119 209 T CB -0.043 68.819 68.868 -0.010 0.000 0.900 209 T HN 0.361 nan 8.240 nan 0.000 0.503 210 Y N 0.543 120.714 120.300 -0.214 0.000 2.373 210 Y HA 0.571 5.121 4.550 -0.000 0.000 0.336 210 Y C -1.664 174.045 175.900 -0.317 0.000 0.979 210 Y CA -1.281 56.688 58.100 -0.217 0.000 1.080 210 Y CB 1.905 40.284 38.460 -0.135 0.000 1.190 210 Y HN -0.098 nan 8.280 nan 0.000 0.446 211 V N 5.576 124.919 119.914 -0.951 0.000 2.808 211 V HA 0.385 4.505 4.120 -0.000 0.000 0.308 211 V C -1.108 174.532 176.094 -0.757 0.000 1.099 211 V CA -0.905 60.914 62.300 -0.801 0.000 0.920 211 V CB 2.061 33.250 31.823 -1.056 0.000 1.014 211 V HN 0.780 nan 8.190 nan 0.000 0.425 212 E N 2.461 122.383 120.200 -0.463 0.000 2.199 212 E HA 0.668 5.017 4.350 -0.000 0.000 0.269 212 E C -1.099 175.409 176.600 -0.152 0.000 0.899 212 E CA -0.517 55.706 56.400 -0.294 0.000 0.772 212 E CB 2.074 31.677 29.700 -0.162 0.000 1.155 212 E HN 0.677 nan 8.360 nan 0.000 0.408 213 Q N 2.388 122.128 119.800 -0.099 0.000 2.263 213 Q HA 0.229 4.569 4.340 -0.000 0.000 0.266 213 Q C -1.893 174.125 176.000 0.029 0.000 1.002 213 Q CA -0.730 55.060 55.803 -0.022 0.000 0.790 213 Q CB 1.279 29.992 28.738 -0.042 0.000 1.272 213 Q HN 0.617 nan 8.270 nan 0.000 0.435 214 H N 2.030 121.086 119.070 -0.023 0.000 2.472 214 H HA 0.482 5.038 4.556 -0.000 0.000 0.338 214 H C -1.455 173.871 175.328 -0.003 0.000 1.133 214 H CA -0.272 55.763 56.048 -0.022 0.000 1.216 214 H CB 1.478 31.233 29.762 -0.013 0.000 1.497 214 H HN 0.565 nan 8.280 nan 0.000 0.500 215 E N 4.437 124.219 120.200 -0.696 0.000 2.263 215 E HA 0.372 4.722 4.350 -0.000 0.000 0.268 215 E C -1.659 174.640 176.600 -0.501 0.000 0.884 215 E CA -0.958 55.178 56.400 -0.441 0.000 0.766 215 E CB 2.123 31.697 29.700 -0.210 0.000 1.196 215 E HN 0.417 nan 8.360 nan 0.000 0.416 216 V N 3.281 123.052 119.914 -0.238 0.000 2.398 216 V HA 0.871 4.991 4.120 -0.000 0.000 0.286 216 V C -1.157 174.915 176.094 -0.036 0.000 1.026 216 V CA -0.118 62.136 62.300 -0.076 0.000 0.868 216 V CB 1.121 32.981 31.823 0.062 0.000 0.982 216 V HN 0.723 nan 8.190 nan 0.000 0.443 217 A N 5.965 128.776 122.820 -0.016 0.000 2.408 217 A HA 0.844 5.163 4.320 -0.000 0.000 0.295 217 A C -1.497 176.087 177.584 0.000 0.000 1.040 217 A CA -0.479 51.548 52.037 -0.017 0.000 0.707 217 A CB 2.036 21.015 19.000 -0.035 0.000 1.235 217 A HN 1.064 nan 8.150 nan 0.000 0.418 218 V N 1.557 121.463 119.914 -0.013 0.000 2.623 218 V HA 0.719 4.839 4.120 -0.000 0.000 0.304 218 V C 0.449 176.512 176.094 -0.052 0.000 1.054 218 V CA -0.325 61.964 62.300 -0.018 0.000 0.882 218 V CB 1.623 33.452 31.823 0.010 0.000 1.002 218 V HN 1.412 nan 8.190 nan 0.000 0.424 219 A N 5.386 128.126 122.820 -0.133 0.000 2.302 219 A HA 0.981 5.301 4.320 -0.000 0.000 0.285 219 A C 0.032 177.578 177.584 -0.064 0.000 1.105 219 A CA -0.502 51.444 52.037 -0.152 0.000 0.816 219 A CB 0.808 19.505 19.000 -0.505 0.000 1.067 219 A HN 1.034 nan 8.150 nan 0.000 0.489 220 R N 0.565 121.081 120.500 0.027 0.000 2.680 220 R HA 0.514 4.854 4.340 -0.000 0.000 0.269 220 R C -1.795 174.586 176.300 0.135 0.000 1.026 220 R CA -0.719 55.427 56.100 0.076 0.000 0.889 220 R CB 0.732 31.102 30.300 0.116 0.000 1.241 220 R HN 0.589 nan 8.270 nan 0.000 0.463 221 Y N 0.287 120.684 120.300 0.161 0.000 2.295 221 Y HA 0.219 4.769 4.550 -0.000 0.000 0.331 221 Y C 0.803 176.844 175.900 0.236 0.000 1.311 221 Y CA -0.436 57.783 58.100 0.199 0.000 1.430 221 Y CB 1.067 39.589 38.460 0.104 0.000 1.339 221 Y HN 0.628 nan 8.280 nan 0.000 0.552 222 C N 3.304 122.889 119.300 0.475 0.000 2.619 222 C HA 0.035 4.495 4.460 -0.000 0.000 0.389 222 C C 0.865 175.945 174.990 0.150 0.000 1.314 222 C CA -0.826 58.336 59.018 0.240 0.000 1.678 222 C CB -2.087 25.771 27.740 0.197 0.000 2.398 222 C HN 0.901 nan 8.230 nan 0.000 0.582 223 D N 4.487 124.947 120.400 0.100 0.000 2.323 223 D HA 0.064 4.704 4.640 -0.000 0.000 0.239 223 D C 0.237 176.557 176.300 0.032 0.000 1.129 223 D CA 0.159 54.199 54.000 0.066 0.000 0.865 223 D CB -0.266 40.569 40.800 0.058 0.000 0.913 223 D HN 0.594 nan 8.370 nan 0.000 0.517 224 L N 0.788 122.025 121.223 0.024 0.000 2.292 224 L HA 0.352 4.691 4.340 -0.000 0.000 0.284 224 L C -1.770 175.104 176.870 0.007 0.000 1.065 224 L CA -2.111 52.732 54.840 0.006 0.000 0.806 224 L CB 0.796 42.848 42.059 -0.011 0.000 1.175 224 L HN -0.178 nan 8.230 nan 0.000 0.431 225 P HA -0.047 nan 4.420 nan 0.000 0.253 225 P C 0.013 177.313 177.300 -0.000 0.000 1.170 225 P CA 0.422 63.523 63.100 0.001 0.000 0.806 225 P CB 0.376 32.075 31.700 -0.001 0.000 0.775 226 S N 2.807 118.507 115.700 0.000 0.000 2.626 226 S HA 0.228 4.698 4.470 -0.000 0.000 0.257 226 S C 0.944 175.543 174.600 -0.002 0.000 1.288 226 S CA 0.197 58.397 58.200 -0.000 0.000 0.980 226 S CB 0.547 63.746 63.200 -0.002 0.000 0.975 226 S HN 0.314 nan 8.310 nan 0.000 0.577 227 K N -0.254 120.144 120.400 -0.002 0.000 2.608 227 K HA 0.493 4.812 4.320 -0.000 0.000 0.209 227 K C -0.770 175.828 176.600 -0.004 0.000 1.369 227 K CA 0.054 56.339 56.287 -0.003 0.000 1.029 227 K CB 0.271 32.770 32.500 -0.003 0.000 1.139 227 K HN 0.509 nan 8.250 nan 0.000 0.623 228 L N 0.000 121.221 121.223 -0.003 0.000 2.949 228 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 228 L CA 0.000 54.838 54.840 -0.004 0.000 0.813 228 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 228 L HN 0.000 nan 8.230 nan 0.000 0.502