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 1gx1_1_C DATA FIRST_RESID 0 DATA SEQUENCE EXRIGHGFDV HAFGGEGPII IGGVRIPYEK GLLAHSDGDV ALHALTDALL DATA SEQUENCE GAAALGDIGK LFPDTDPAFK GADSRELLRE AWRRIQAKGY TLGNVDVTII DATA SEQUENCE AQAPKXLPHI PQXRVFIAED LGCHXDDVNV KATTTEKLGF TGRGEGIACE DATA SEQUENCE AVALLIK 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 0 E HA 0.000 nan 4.350 nan 0.000 0.291 0 E C 0.000 176.657 176.600 0.095 0.000 1.382 0 E CA 0.000 56.440 56.400 0.066 0.000 0.976 0 E CB 0.000 29.743 29.700 0.072 0.000 0.812 3 I N 0.746 121.318 120.570 0.003 0.000 2.607 3 I HA 0.818 4.988 4.170 -0.000 0.000 0.305 3 I C -0.394 175.731 176.117 0.013 0.000 0.995 3 I CA -0.330 60.978 61.300 0.013 0.000 1.148 3 I CB 1.997 40.013 38.000 0.025 0.000 1.323 3 I HN 0.751 nan 8.210 nan 0.000 0.461 4 G N 4.355 113.173 108.800 0.030 0.000 2.660 4 G HA2 0.413 4.373 3.960 -0.000 0.000 0.294 4 G HA3 0.413 4.373 3.960 -0.000 0.000 0.294 4 G C -2.112 172.850 174.900 0.104 0.000 1.369 4 G CA -0.326 44.804 45.100 0.049 0.000 0.912 4 G HN 0.757 nan 8.290 nan 0.000 0.479 5 H N -0.459 118.624 119.070 0.021 0.000 2.806 5 H HA 0.741 5.297 4.556 -0.000 0.000 0.367 5 H C -0.828 174.537 175.328 0.061 0.000 1.136 5 H CA -0.207 55.865 56.048 0.039 0.000 1.178 5 H CB 2.093 31.874 29.762 0.033 0.000 1.718 5 H HN 0.944 nan 8.280 nan 0.000 0.540 6 G N 2.375 110.780 108.800 -0.658 0.000 2.619 6 G HA2 0.503 4.463 3.960 -0.000 0.000 0.296 6 G HA3 0.503 4.463 3.960 -0.000 0.000 0.296 6 G C -2.309 172.382 174.900 -0.349 0.000 1.334 6 G CA -0.617 44.279 45.100 -0.340 0.000 0.934 6 G HN 0.392 nan 8.290 nan 0.000 0.476 7 F N 0.812 120.647 119.950 -0.192 0.000 2.608 7 F HA 0.689 5.216 4.527 -0.000 0.000 0.309 7 F C -1.782 174.014 175.800 -0.007 0.000 1.103 7 F CA -0.904 57.057 58.000 -0.066 0.000 0.954 7 F CB 2.726 41.766 39.000 0.067 0.000 1.267 7 F HN 0.550 nan 8.300 nan 0.000 0.444 8 D N 2.901 122.790 120.400 -0.852 0.000 2.609 8 D HA 0.716 5.356 4.640 -0.000 0.000 0.239 8 D C -1.931 173.919 176.300 -0.750 0.000 1.229 8 D CA -0.171 53.474 54.000 -0.592 0.000 0.808 8 D CB 2.796 43.486 40.800 -0.184 0.000 1.448 8 D HN 0.384 nan 8.370 nan 0.000 0.433 9 V N 2.741 122.325 119.914 -0.549 0.000 2.733 9 V HA 0.471 4.591 4.120 -0.000 0.000 0.306 9 V C -0.930 174.818 176.094 -0.577 0.000 1.084 9 V CA -0.696 61.359 62.300 -0.409 0.000 0.905 9 V CB 2.137 33.810 31.823 -0.249 0.000 1.010 9 V HN 0.600 nan 8.190 nan 0.000 0.424 10 H N 1.815 120.773 119.070 -0.186 0.000 2.747 10 H HA 0.768 5.324 4.556 -0.000 0.000 0.371 10 H C -0.076 175.097 175.328 -0.258 0.000 1.161 10 H CA -0.284 55.650 56.048 -0.190 0.000 1.167 10 H CB 2.460 32.122 29.762 -0.167 0.000 1.732 10 H HN 0.806 nan 8.280 nan 0.000 0.544 11 A N 2.195 124.958 122.820 -0.096 0.000 2.304 11 A HA 0.475 4.795 4.320 -0.000 0.000 0.301 11 A C -0.641 176.893 177.584 -0.083 0.000 1.132 11 A CA -0.407 51.546 52.037 -0.140 0.000 0.819 11 A CB 0.107 19.064 19.000 -0.073 0.000 1.094 11 A HN 0.388 nan 8.150 nan 0.000 0.492 12 F N 0.671 120.668 119.950 0.079 0.000 2.450 12 F HA 0.536 5.062 4.527 -0.000 0.000 0.339 12 F C 1.199 177.029 175.800 0.051 0.000 1.146 12 F CA 0.651 58.703 58.000 0.086 0.000 1.267 12 F CB 1.165 40.247 39.000 0.136 0.000 1.178 12 F HN 0.774 nan 8.300 nan 0.000 0.585 13 G N -0.112 108.847 108.800 0.265 0.000 2.596 13 G HA2 0.559 4.519 3.960 -0.000 0.000 0.296 13 G HA3 0.559 4.519 3.960 -0.000 0.000 0.296 13 G C -0.555 174.398 174.900 0.088 0.000 1.513 13 G CA 0.126 45.305 45.100 0.132 0.000 0.851 13 G HN 1.194 nan 8.290 nan 0.000 0.548 14 G N 0.322 109.149 108.800 0.046 0.000 2.598 14 G HA2 0.207 4.167 3.960 -0.000 0.000 0.244 14 G HA3 0.207 4.167 3.960 -0.000 0.000 0.244 14 G C 0.159 175.064 174.900 0.009 0.000 1.302 14 G CA 0.695 45.809 45.100 0.023 0.000 0.903 14 G HN 1.793 nan 8.290 nan 0.000 0.575 15 E N 0.104 120.305 120.200 0.002 0.000 2.222 15 E HA 0.619 4.969 4.350 -0.000 0.000 0.272 15 E C 0.875 177.478 176.600 0.006 0.000 0.982 15 E CA -0.547 55.843 56.400 -0.016 0.000 0.842 15 E CB 1.227 30.915 29.700 -0.020 0.000 1.144 15 E HN 1.182 nan 8.360 nan 0.000 0.397 16 G N 1.460 110.259 108.800 -0.002 0.000 2.712 16 G HA2 0.246 4.206 3.960 -0.000 0.000 0.258 16 G HA3 0.246 4.206 3.960 -0.000 0.000 0.258 16 G C -1.908 173.004 174.900 0.021 0.000 1.241 16 G CA -0.785 44.336 45.100 0.036 0.000 0.923 16 G HN 0.584 nan 8.290 nan 0.000 0.548 17 P HA 0.385 nan 4.420 nan 0.000 0.282 17 P C -0.090 177.244 177.300 0.055 0.000 1.287 17 P CA -0.431 62.694 63.100 0.042 0.000 0.792 17 P CB 1.037 32.744 31.700 0.012 0.000 1.163 18 I N -2.860 117.745 120.570 0.058 0.000 2.822 18 I HA 0.604 4.773 4.170 -0.000 0.000 0.312 18 I C -0.372 175.735 176.117 -0.016 0.000 1.011 18 I CA -1.407 59.921 61.300 0.046 0.000 1.105 18 I CB 1.449 39.504 38.000 0.091 0.000 1.291 18 I HN 0.078 nan 8.210 nan 0.000 0.474 19 I N 4.610 125.158 120.570 -0.037 0.000 2.436 19 I HA 0.473 4.643 4.170 -0.000 0.000 0.289 19 I C -0.855 175.219 176.117 -0.073 0.000 1.010 19 I CA -0.598 60.669 61.300 -0.055 0.000 1.098 19 I CB 1.932 39.896 38.000 -0.060 0.000 1.266 19 I HN 0.383 nan 8.210 nan 0.000 0.434 20 I N 4.573 125.110 120.570 -0.055 0.000 2.534 20 I HA 0.309 4.479 4.170 -0.000 0.000 0.288 20 I C 0.841 176.951 176.117 -0.012 0.000 1.077 20 I CA -0.441 60.827 61.300 -0.054 0.000 1.051 20 I CB 1.363 39.332 38.000 -0.051 0.000 1.234 20 I HN 0.878 nan 8.210 nan 0.000 0.425 21 G N 4.446 113.238 108.800 -0.014 0.000 2.283 21 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.280 21 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.280 21 G C 1.067 176.043 174.900 0.126 0.000 1.029 21 G CA 0.855 45.976 45.100 0.036 0.000 0.840 21 G HN 1.780 nan 8.290 nan 0.000 0.505 22 G N -3.260 105.584 108.800 0.073 0.000 2.184 22 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.264 22 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.264 22 G C 0.386 175.402 174.900 0.193 0.000 0.975 22 G CA 0.655 45.807 45.100 0.087 0.000 0.642 22 G HN 1.674 nan 8.290 nan 0.000 0.536 23 V N 1.315 121.337 119.914 0.181 0.000 2.398 23 V HA 0.490 4.610 4.120 -0.000 0.000 0.286 23 V C 0.893 177.000 176.094 0.020 0.000 1.026 23 V CA -0.854 61.544 62.300 0.164 0.000 0.868 23 V CB 1.517 33.398 31.823 0.096 0.000 0.982 23 V HN 0.352 nan 8.190 nan 0.000 0.443 24 R N 4.646 125.156 120.500 0.017 0.000 2.347 24 R HA 0.559 4.899 4.340 -0.000 0.000 0.304 24 R C -0.850 175.381 176.300 -0.115 0.000 1.072 24 R CA -0.050 56.029 56.100 -0.036 0.000 0.980 24 R CB 0.646 30.942 30.300 -0.008 0.000 0.986 24 R HN 0.594 nan 8.270 nan 0.000 0.448 25 I N 5.494 125.977 120.570 -0.146 0.000 2.447 25 I HA 0.295 4.465 4.170 -0.000 0.000 0.287 25 I C -2.245 173.828 176.117 -0.073 0.000 1.023 25 I CA -2.721 58.433 61.300 -0.243 0.000 1.083 25 I CB 2.317 40.098 38.000 -0.366 0.000 1.245 25 I HN 0.299 nan 8.210 nan 0.000 0.434 26 P HA 0.186 nan 4.420 nan 0.000 0.271 26 P C -1.435 175.951 177.300 0.143 0.000 1.216 26 P CA 0.150 63.278 63.100 0.047 0.000 0.776 26 P CB 0.436 32.160 31.700 0.040 0.000 0.881 27 Y N 0.271 120.538 120.300 -0.056 0.000 2.662 27 Y HA 0.106 4.656 4.550 -0.000 0.000 0.334 27 Y C 0.936 176.775 175.900 -0.102 0.000 1.185 27 Y CA -0.893 57.156 58.100 -0.086 0.000 1.074 27 Y CB 1.129 39.523 38.460 -0.111 0.000 1.330 27 Y HN 0.486 nan 8.280 nan 0.000 0.458 28 E N 1.144 120.877 120.200 -0.779 0.000 2.204 28 E HA -0.025 4.325 4.350 -0.000 0.000 0.195 28 E C -0.485 175.853 176.600 -0.436 0.000 0.990 28 E CA 1.116 57.169 56.400 -0.578 0.000 0.821 28 E CB 0.253 29.562 29.700 -0.653 0.000 0.750 28 E HN 0.356 nan 8.360 nan 0.000 0.477 29 K N 0.013 120.126 120.400 -0.479 0.000 2.400 29 K HA 0.537 4.857 4.320 -0.000 0.000 0.246 29 K C -0.101 176.538 176.600 0.066 0.000 0.995 29 K CA -0.623 55.562 56.287 -0.171 0.000 0.840 29 K CB 2.113 34.484 32.500 -0.214 0.000 1.293 29 K HN 0.059 nan 8.250 nan 0.000 0.445 30 G N 0.413 109.286 108.800 0.122 0.000 2.568 30 G HA2 0.573 4.533 3.960 -0.000 0.000 0.293 30 G HA3 0.573 4.533 3.960 -0.000 0.000 0.293 30 G C -1.034 174.039 174.900 0.288 0.000 1.347 30 G CA -0.824 44.380 45.100 0.173 0.000 1.039 30 G HN 0.327 nan 8.290 nan 0.000 0.523 31 L N 0.504 121.832 121.223 0.174 0.000 2.287 31 L HA 0.372 4.712 4.340 -0.000 0.000 0.287 31 L C -0.057 176.825 176.870 0.020 0.000 1.022 31 L CA -0.543 54.365 54.840 0.113 0.000 0.814 31 L CB 1.641 43.709 42.059 0.015 0.000 1.217 31 L HN 0.222 nan 8.230 nan 0.000 0.420 32 L N 4.037 125.276 121.223 0.027 0.000 2.410 32 L HA 0.582 4.921 4.340 -0.000 0.000 0.273 32 L C 0.285 177.108 176.870 -0.077 0.000 1.152 32 L CA 0.084 54.913 54.840 -0.018 0.000 0.855 32 L CB 0.840 42.896 42.059 -0.005 0.000 1.129 32 L HN 0.824 nan 8.230 nan 0.000 0.463 33 A N 1.609 124.343 122.820 -0.143 0.000 2.571 33 A HA 0.274 4.594 4.320 -0.000 0.000 0.296 33 A C 0.217 177.664 177.584 -0.228 0.000 1.005 33 A CA -0.738 51.154 52.037 -0.242 0.000 0.682 33 A CB 0.525 19.346 19.000 -0.298 0.000 1.292 33 A HN 0.811 nan 8.150 nan 0.000 0.420 34 H N 0.817 119.895 119.070 0.013 0.000 2.357 34 H HA -0.041 4.515 4.556 -0.000 0.000 0.301 34 H C 1.792 177.115 175.328 -0.008 0.000 1.082 34 H CA 1.665 57.718 56.048 0.009 0.000 1.342 34 H CB -0.430 29.344 29.762 0.019 0.000 1.389 34 H HN 0.823 nan 8.280 nan 0.000 0.511 35 S N 1.875 117.659 115.700 0.140 0.000 2.596 35 S HA -0.054 4.415 4.470 -0.000 0.000 0.262 35 S C 1.084 175.667 174.600 -0.028 0.000 1.218 35 S CA -0.035 58.205 58.200 0.066 0.000 0.998 35 S CB 0.705 63.982 63.200 0.127 0.000 1.060 35 S HN 0.415 nan 8.310 nan 0.000 0.552 36 D N -1.494 118.877 120.400 -0.049 0.000 2.363 36 D HA 0.175 4.815 4.640 -0.000 0.000 0.226 36 D C 1.317 177.498 176.300 -0.199 0.000 1.020 36 D CA 0.655 54.596 54.000 -0.099 0.000 0.892 36 D CB -1.052 39.700 40.800 -0.080 0.000 0.900 36 D HN 1.195 nan 8.370 nan 0.000 0.531 37 G N 0.478 109.075 108.800 -0.338 0.000 2.160 37 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.251 37 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.251 37 G C -0.179 174.375 174.900 -0.577 0.000 1.008 37 G CA 0.108 44.811 45.100 -0.662 0.000 0.724 37 G HN 0.512 nan 8.290 nan 0.000 0.514 38 D N 0.982 121.042 120.400 -0.566 0.000 2.398 38 D HA 0.302 4.942 4.640 -0.000 0.000 0.250 38 D C 2.047 178.020 176.300 -0.545 0.000 1.287 38 D CA 0.425 54.158 54.000 -0.444 0.000 0.992 38 D CB 0.572 41.180 40.800 -0.320 0.000 1.071 38 D HN 0.394 nan 8.370 nan 0.000 0.514 39 V N 2.902 122.653 119.914 -0.271 0.000 2.490 39 V HA -0.181 3.939 4.120 -0.000 0.000 0.250 39 V C 2.370 178.388 176.094 -0.127 0.000 1.061 39 V CA 1.512 63.733 62.300 -0.132 0.000 1.064 39 V CB -1.106 30.665 31.823 -0.087 0.000 0.670 39 V HN 0.462 nan 8.190 nan 0.000 0.461 40 A N 0.817 123.567 122.820 -0.118 0.000 1.873 40 A HA -0.005 4.315 4.320 -0.000 0.000 0.215 40 A C 2.263 179.817 177.584 -0.051 0.000 1.186 40 A CA 1.972 53.966 52.037 -0.072 0.000 0.616 40 A CB -0.598 18.370 19.000 -0.053 0.000 0.823 40 A HN 0.527 nan 8.150 nan 0.000 0.442 41 L N -1.516 119.665 121.223 -0.069 0.000 2.156 41 L HA -0.144 4.195 4.340 -0.000 0.000 0.208 41 L C 2.473 179.401 176.870 0.096 0.000 1.095 41 L CA 1.219 56.056 54.840 -0.006 0.000 0.770 41 L CB -0.771 41.281 42.059 -0.012 0.000 0.914 41 L HN 0.560 nan 8.230 nan 0.000 0.439 42 H N -0.462 118.598 119.070 -0.016 0.000 2.357 42 H HA -0.091 4.465 4.556 -0.000 0.000 0.301 42 H C 2.378 177.697 175.328 -0.016 0.000 1.082 42 H CA 0.739 56.788 56.048 0.002 0.000 1.342 42 H CB 0.189 29.976 29.762 0.042 0.000 1.389 42 H HN 0.373 nan 8.280 nan 0.000 0.511 43 A N 1.262 124.128 122.820 0.076 0.000 1.902 43 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 43 A C 2.298 179.872 177.584 -0.016 0.000 1.181 43 A CA 1.323 53.354 52.037 -0.010 0.000 0.623 43 A CB -0.658 18.298 19.000 -0.072 0.000 0.818 43 A HN 0.312 nan 8.150 nan 0.000 0.443 44 L N -0.129 121.090 121.223 -0.007 0.000 2.042 44 L HA -0.127 4.213 4.340 -0.000 0.000 0.210 44 L C 2.412 179.287 176.870 0.007 0.000 1.076 44 L CA 2.880 57.711 54.840 -0.015 0.000 0.749 44 L CB -1.171 40.874 42.059 -0.023 0.000 0.893 44 L HN 0.369 nan 8.230 nan 0.000 0.432 45 T N -0.544 114.036 114.554 0.043 0.000 2.746 45 T HA -0.168 4.182 4.350 -0.000 0.000 0.267 45 T C 1.531 176.264 174.700 0.055 0.000 1.039 45 T CA 1.552 63.692 62.100 0.067 0.000 1.142 45 T CB -0.368 68.561 68.868 0.101 0.000 0.866 45 T HN 0.379 nan 8.240 nan 0.000 0.444 46 D N 1.066 121.491 120.400 0.041 0.000 2.117 46 D HA 0.006 4.646 4.640 -0.000 0.000 0.197 46 D C 2.327 178.634 176.300 0.012 0.000 0.987 46 D CA 1.160 55.176 54.000 0.027 0.000 0.829 46 D CB -0.440 40.375 40.800 0.026 0.000 0.961 46 D HN 0.385 nan 8.370 nan 0.000 0.460 47 A N 0.385 123.198 122.820 -0.011 0.000 1.902 47 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 47 A C 2.389 179.977 177.584 0.007 0.000 1.181 47 A CA 0.980 53.008 52.037 -0.014 0.000 0.623 47 A CB -0.725 18.251 19.000 -0.041 0.000 0.818 47 A HN 0.224 nan 8.150 nan 0.000 0.443 48 L N -0.765 120.471 121.223 0.022 0.000 2.027 48 L HA -0.146 4.193 4.340 -0.000 0.000 0.206 48 L C 2.569 179.462 176.870 0.038 0.000 1.074 48 L CA 1.023 55.897 54.840 0.056 0.000 0.745 48 L CB -0.580 41.551 42.059 0.120 0.000 0.898 48 L HN 0.350 nan 8.230 nan 0.000 0.433 49 L N -0.330 120.916 121.223 0.038 0.000 2.042 49 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 49 L C 2.657 179.519 176.870 -0.014 0.000 1.076 49 L CA 1.449 56.294 54.840 0.008 0.000 0.749 49 L CB -1.171 40.891 42.059 0.004 0.000 0.893 49 L HN 0.356 nan 8.230 nan 0.000 0.432 50 G N -0.574 108.226 108.800 -0.001 0.000 2.418 50 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.217 50 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.217 50 G C 1.774 176.659 174.900 -0.025 0.000 1.158 50 G CA 0.759 45.861 45.100 0.003 0.000 0.771 50 G HN 0.471 nan 8.290 nan 0.000 0.545 51 A N 0.953 123.743 122.820 -0.050 0.000 1.933 51 A HA 0.302 4.622 4.320 -0.000 0.000 0.218 51 A C 2.556 180.007 177.584 -0.222 0.000 1.175 51 A CA 2.118 54.091 52.037 -0.106 0.000 0.628 51 A CB -0.491 18.442 19.000 -0.111 0.000 0.814 51 A HN 0.853 nan 8.150 nan 0.000 0.444 52 A N -1.753 120.916 122.820 -0.251 0.000 2.278 52 A HA 0.526 4.846 4.320 -0.000 0.000 0.212 52 A C 1.324 178.868 177.584 -0.067 0.000 1.213 52 A CA 1.019 52.873 52.037 -0.306 0.000 0.840 52 A CB -0.980 17.866 19.000 -0.257 0.000 0.866 52 A HN 2.005 nan 8.150 nan 0.000 0.489 53 A N -1.089 121.705 122.820 -0.044 0.000 2.745 53 A HA -0.161 4.158 4.320 -0.000 0.000 0.296 53 A C 0.690 178.272 177.584 -0.004 0.000 1.500 53 A CA 1.215 53.248 52.037 -0.007 0.000 0.766 53 A CB -2.264 16.745 19.000 0.015 0.000 1.030 53 A HN 0.650 nan 8.150 nan 0.000 0.489 54 L N -1.347 119.866 121.223 -0.017 0.000 2.700 54 L HA 0.458 4.798 4.340 -0.000 0.000 0.234 54 L C 1.673 178.520 176.870 -0.038 0.000 1.156 54 L CA 0.532 55.356 54.840 -0.027 0.000 0.946 54 L CB -0.262 41.777 42.059 -0.033 0.000 1.216 54 L HN 1.412 nan 8.230 nan 0.000 0.493 55 G N 1.538 110.324 108.800 -0.024 0.000 2.754 55 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.241 55 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.241 55 G C -0.913 173.977 174.900 -0.016 0.000 1.281 55 G CA 0.061 45.147 45.100 -0.022 0.000 0.971 55 G HN 0.448 nan 8.290 nan 0.000 0.569 56 D N -1.071 119.313 120.400 -0.027 0.000 2.643 56 D HA 0.549 5.189 4.640 -0.000 0.000 0.283 56 D C 1.631 177.916 176.300 -0.025 0.000 1.242 56 D CA -0.077 53.917 54.000 -0.010 0.000 0.863 56 D CB 0.104 40.912 40.800 0.013 0.000 1.382 56 D HN 1.352 nan 8.370 nan 0.000 0.444 57 I N -2.341 118.238 120.570 0.014 0.000 2.423 57 I HA -0.000 4.170 4.170 -0.000 0.000 0.254 57 I C 1.629 177.792 176.117 0.076 0.000 1.151 57 I CA 1.711 63.057 61.300 0.077 0.000 1.421 57 I CB -0.724 37.320 38.000 0.073 0.000 1.079 57 I HN 0.437 nan 8.210 nan 0.000 0.431 58 G N 1.378 110.192 108.800 0.023 0.000 2.403 58 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.216 58 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.216 58 G C 1.752 176.642 174.900 -0.017 0.000 1.154 58 G CA 0.644 45.757 45.100 0.021 0.000 0.784 58 G HN 0.435 nan 8.290 nan 0.000 0.538 59 K N -0.444 119.926 120.400 -0.051 0.000 2.097 59 K HA 0.050 4.370 4.320 -0.000 0.000 0.205 59 K C 2.327 178.830 176.600 -0.161 0.000 1.050 59 K CA 0.682 56.922 56.287 -0.080 0.000 0.938 59 K CB -0.158 32.301 32.500 -0.068 0.000 0.718 59 K HN 0.239 nan 8.250 nan 0.000 0.442 60 L N 0.002 121.044 121.223 -0.302 0.000 2.179 60 L HA 0.002 4.342 4.340 -0.000 0.000 0.208 60 L C 0.198 176.608 176.870 -0.766 0.000 1.096 60 L CA 1.281 55.739 54.840 -0.637 0.000 0.779 60 L CB 0.182 41.621 42.059 -1.035 0.000 0.922 60 L HN 0.039 nan 8.230 nan 0.000 0.443 61 F N -0.219 119.685 119.950 -0.076 0.000 2.531 61 F HA 0.399 4.926 4.527 -0.000 0.000 0.333 61 F C -2.139 173.645 175.800 -0.026 0.000 1.292 61 F CA -2.795 55.177 58.000 -0.048 0.000 1.184 61 F CB -0.440 38.500 39.000 -0.100 0.000 1.426 61 F HN -0.130 nan 8.300 nan 0.000 0.559 62 P HA 0.134 nan 4.420 nan 0.000 0.272 62 P C 0.157 177.491 177.300 0.057 0.000 1.223 62 P CA -0.128 63.003 63.100 0.052 0.000 0.784 62 P CB 1.023 32.738 31.700 0.025 0.000 0.923 63 D N -0.852 119.555 120.400 0.012 0.000 2.351 63 D HA -0.106 4.534 4.640 -0.000 0.000 0.216 63 D C 1.346 177.651 176.300 0.009 0.000 0.968 63 D CA 1.124 55.117 54.000 -0.011 0.000 0.899 63 D CB -0.557 40.212 40.800 -0.050 0.000 0.907 63 D HN 0.304 nan 8.370 nan 0.000 0.514 64 T N -0.317 114.249 114.554 0.020 0.000 3.067 64 T HA -0.073 4.277 4.350 -0.000 0.000 0.261 64 T C 0.246 174.967 174.700 0.035 0.000 1.110 64 T CA 0.363 62.475 62.100 0.020 0.000 1.113 64 T CB -0.028 68.849 68.868 0.015 0.000 0.917 64 T HN 0.062 nan 8.240 nan 0.000 0.499 65 D N 0.846 121.284 120.400 0.064 0.000 2.274 65 D HA 0.237 4.877 4.640 -0.000 0.000 0.239 65 D C -1.804 174.551 176.300 0.091 0.000 1.104 65 D CA -2.473 51.582 54.000 0.091 0.000 0.840 65 D CB 1.953 42.842 40.800 0.149 0.000 1.100 65 D HN 0.029 nan 8.370 nan 0.000 0.477 66 P HA 0.075 nan 4.420 nan 0.000 0.224 66 P C 1.045 178.336 177.300 -0.016 0.000 1.157 66 P CA 0.439 63.550 63.100 0.017 0.000 0.799 66 P CB 0.214 31.911 31.700 -0.004 0.000 0.809 67 A N -0.282 122.515 122.820 -0.038 0.000 1.903 67 A HA -0.190 4.130 4.320 -0.000 0.000 0.219 67 A C 1.565 178.885 177.584 -0.441 0.000 1.191 67 A CA 1.696 53.581 52.037 -0.253 0.000 0.638 67 A CB -1.772 17.042 19.000 -0.311 0.000 0.823 67 A HN 0.190 nan 8.150 nan 0.000 0.451 68 F N -0.063 119.919 119.950 0.052 0.000 2.664 68 F HA 0.220 4.747 4.527 -0.000 0.000 0.303 68 F C 0.568 176.337 175.800 -0.052 0.000 1.092 68 F CA -0.166 57.824 58.000 -0.016 0.000 1.305 68 F CB 0.199 39.159 39.000 -0.067 0.000 1.054 68 F HN -0.043 nan 8.300 nan 0.000 0.565 69 K N 0.712 121.156 120.400 0.074 0.000 2.436 69 K HA 0.260 4.580 4.320 -0.000 0.000 0.282 69 K C 1.241 177.850 176.600 0.015 0.000 1.044 69 K CA 0.828 57.138 56.287 0.038 0.000 1.028 69 K CB 0.123 32.634 32.500 0.019 0.000 0.919 69 K HN 0.399 nan 8.250 nan 0.000 0.474 70 G N 1.581 110.392 108.800 0.019 0.000 2.184 70 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.264 70 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.264 70 G C 0.234 175.135 174.900 0.002 0.000 0.975 70 G CA 0.170 45.276 45.100 0.010 0.000 0.642 70 G HN 0.825 nan 8.290 nan 0.000 0.536 71 A N 0.430 123.258 122.820 0.012 0.000 2.351 71 A HA 0.583 4.902 4.320 -0.000 0.000 0.257 71 A C 0.679 178.259 177.584 -0.006 0.000 1.087 71 A CA 0.529 52.576 52.037 0.018 0.000 0.798 71 A CB 0.318 19.380 19.000 0.104 0.000 1.033 71 A HN 0.994 nan 8.150 nan 0.000 0.488 72 D N 0.825 121.217 120.400 -0.014 0.000 2.371 72 D HA 0.149 4.788 4.640 -0.000 0.000 0.242 72 D C 0.787 177.066 176.300 -0.035 0.000 1.218 72 D CA 0.320 54.302 54.000 -0.030 0.000 0.945 72 D CB 0.400 41.171 40.800 -0.047 0.000 1.137 72 D HN 0.154 nan 8.370 nan 0.000 0.464 73 S N -0.680 115.003 115.700 -0.028 0.000 2.461 73 S HA -0.033 4.437 4.470 -0.000 0.000 0.228 73 S C 1.764 176.350 174.600 -0.022 0.000 1.005 73 S CA 0.218 58.419 58.200 0.001 0.000 0.942 73 S CB -0.180 63.037 63.200 0.028 0.000 0.776 73 S HN 0.399 nan 8.310 nan 0.000 0.514 74 R N 1.237 121.711 120.500 -0.043 0.000 2.092 74 R HA -0.051 4.289 4.340 -0.000 0.000 0.231 74 R C 2.125 178.418 176.300 -0.012 0.000 1.119 74 R CA 1.234 57.309 56.100 -0.041 0.000 0.970 74 R CB -0.206 30.038 30.300 -0.094 0.000 0.864 74 R HN 0.490 nan 8.270 nan 0.000 0.440 75 E N 0.738 120.934 120.200 -0.006 0.000 2.077 75 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 75 E C 2.029 178.632 176.600 0.005 0.000 0.989 75 E CA 1.054 57.486 56.400 0.053 0.000 0.800 75 E CB -0.088 29.669 29.700 0.096 0.000 0.746 75 E HN 0.275 nan 8.360 nan 0.000 0.452 76 L N 0.426 121.557 121.223 -0.153 0.000 2.046 76 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 76 L C 2.558 179.402 176.870 -0.043 0.000 1.077 76 L CA 0.532 55.137 54.840 -0.391 0.000 0.747 76 L CB -0.475 41.243 42.059 -0.569 0.000 0.896 76 L HN 0.203 nan 8.230 nan 0.000 0.432 77 L N 0.135 121.365 121.223 0.013 0.000 2.017 77 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 77 L C 2.768 179.720 176.870 0.136 0.000 1.073 77 L CA 1.687 56.573 54.840 0.076 0.000 0.745 77 L CB -0.529 41.551 42.059 0.035 0.000 0.894 77 L HN 0.079 nan 8.230 nan 0.000 0.432 78 R N -0.581 119.991 120.500 0.119 0.000 2.081 78 R HA -0.205 4.135 4.340 -0.000 0.000 0.235 78 R C 2.197 178.625 176.300 0.213 0.000 1.131 78 R CA 1.456 57.665 56.100 0.182 0.000 0.960 78 R CB -0.387 29.997 30.300 0.139 0.000 0.856 78 R HN 0.434 nan 8.270 nan 0.000 0.436 79 E N 1.136 121.441 120.200 0.176 0.000 2.072 79 E HA -0.112 4.237 4.350 -0.000 0.000 0.191 79 E C 1.817 178.499 176.600 0.137 0.000 0.985 79 E CA 1.532 58.031 56.400 0.166 0.000 0.801 79 E CB -0.163 29.594 29.700 0.094 0.000 0.750 79 E HN 0.281 nan 8.360 nan 0.000 0.452 80 A N 1.131 124.058 122.820 0.179 0.000 1.883 80 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 80 A C 2.309 180.012 177.584 0.199 0.000 1.186 80 A CA 1.518 53.639 52.037 0.140 0.000 0.624 80 A CB -1.524 17.579 19.000 0.172 0.000 0.822 80 A HN 0.702 nan 8.150 nan 0.000 0.444 81 W N 0.591 121.911 121.300 0.033 0.000 2.358 81 W HA -0.192 4.468 4.660 -0.000 0.000 0.303 81 W C 2.373 178.917 176.519 0.041 0.000 1.208 81 W CA 1.491 58.856 57.345 0.033 0.000 1.274 81 W CB -0.165 29.316 29.460 0.034 0.000 1.138 81 W HN 0.339 nan 8.180 nan 0.000 0.515 82 R N -0.047 120.477 120.500 0.039 0.000 2.096 82 R HA -0.193 4.147 4.340 -0.000 0.000 0.240 82 R C 2.372 178.605 176.300 -0.111 0.000 1.139 82 R CA 1.926 57.986 56.100 -0.067 0.000 0.952 82 R CB -0.499 29.823 30.300 0.035 0.000 0.854 82 R HN 0.190 nan 8.270 nan 0.000 0.436 83 R N 0.172 120.639 120.500 -0.056 0.000 2.096 83 R HA -0.081 4.259 4.340 -0.000 0.000 0.235 83 R C 2.310 178.560 176.300 -0.083 0.000 1.127 83 R CA 1.217 57.280 56.100 -0.062 0.000 0.968 83 R CB -0.329 29.939 30.300 -0.055 0.000 0.861 83 R HN 0.273 nan 8.270 nan 0.000 0.440 84 I N 1.006 121.506 120.570 -0.115 0.000 2.286 84 I HA -0.245 3.924 4.170 -0.000 0.000 0.245 84 I C 2.496 178.487 176.117 -0.211 0.000 1.104 84 I CA 1.238 62.473 61.300 -0.109 0.000 1.397 84 I CB -0.235 37.703 38.000 -0.103 0.000 1.072 84 I HN 0.175 nan 8.210 nan 0.000 0.417 85 Q N 0.588 120.086 119.800 -0.504 0.000 2.124 85 Q HA -0.178 4.162 4.340 -0.000 0.000 0.202 85 Q C 2.435 178.296 176.000 -0.232 0.000 0.977 85 Q CA 1.612 57.139 55.803 -0.458 0.000 0.850 85 Q CB -0.262 28.118 28.738 -0.595 0.000 0.901 85 Q HN 0.576 nan 8.270 nan 0.000 0.429 86 A N 1.332 124.049 122.820 -0.171 0.000 2.070 86 A HA -0.160 4.160 4.320 -0.000 0.000 0.220 86 A C 1.803 179.325 177.584 -0.104 0.000 1.159 86 A CA 1.125 53.095 52.037 -0.112 0.000 0.656 86 A CB -0.164 18.789 19.000 -0.078 0.000 0.800 86 A HN 0.149 nan 8.150 nan 0.000 0.453 87 K N -1.678 118.668 120.400 -0.089 0.000 2.459 87 K HA 0.168 4.487 4.320 -0.000 0.000 0.193 87 K C 0.975 177.398 176.600 -0.295 0.000 1.030 87 K CA 0.526 56.752 56.287 -0.100 0.000 1.026 87 K CB -0.010 32.531 32.500 0.068 0.000 0.809 87 K HN 0.654 nan 8.250 nan 0.000 0.504 88 G N 0.506 109.131 108.800 -0.292 0.000 2.148 88 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.203 88 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.203 88 G C -0.448 174.197 174.900 -0.425 0.000 0.993 88 G CA -0.467 44.424 45.100 -0.347 0.000 0.661 88 G HN 0.146 nan 8.290 nan 0.000 0.518 89 Y N 1.439 121.657 120.300 -0.136 0.000 2.335 89 Y HA 0.639 5.189 4.550 -0.000 0.000 0.323 89 Y C 1.200 177.019 175.900 -0.135 0.000 1.224 89 Y CA 0.228 58.265 58.100 -0.104 0.000 1.241 89 Y CB 1.573 39.978 38.460 -0.091 0.000 1.235 89 Y HN 0.299 nan 8.280 nan 0.000 0.492 90 T N -0.435 114.236 114.554 0.195 0.000 2.926 90 T HA 0.571 4.921 4.350 -0.000 0.000 0.289 90 T C -1.146 173.792 174.700 0.395 0.000 1.054 90 T CA -1.014 61.234 62.100 0.247 0.000 1.015 90 T CB 1.505 70.470 68.868 0.160 0.000 1.167 90 T HN 0.425 nan 8.240 nan 0.000 0.526 91 L N 1.677 123.171 121.223 0.451 0.000 2.331 91 L HA 0.623 4.963 4.340 -0.000 0.000 0.278 91 L C 1.070 178.021 176.870 0.136 0.000 1.106 91 L CA 0.444 55.455 54.840 0.285 0.000 0.824 91 L CB 0.572 42.675 42.059 0.073 0.000 1.142 91 L HN 0.974 nan 8.230 nan 0.000 0.443 92 G N 4.233 113.094 108.800 0.103 0.000 2.655 92 G HA2 0.056 4.016 3.960 -0.000 0.000 0.217 92 G HA3 0.056 4.016 3.960 -0.000 0.000 0.217 92 G C 0.077 174.995 174.900 0.031 0.000 1.279 92 G CA 0.566 45.705 45.100 0.065 0.000 0.870 92 G HN 0.778 nan 8.290 nan 0.000 0.560 93 N N -1.485 117.224 118.700 0.015 0.000 2.961 93 N HA 0.389 5.129 4.740 -0.000 0.000 0.245 93 N C -1.335 174.163 175.510 -0.020 0.000 1.404 93 N CA -0.108 52.938 53.050 -0.007 0.000 0.880 93 N CB 2.104 40.595 38.487 0.007 0.000 1.461 93 N HN 0.756 nan 8.380 nan 0.000 0.510 94 V N -2.595 117.298 119.914 -0.034 0.000 2.962 94 V HA 0.814 4.934 4.120 -0.000 0.000 0.313 94 V C -1.425 174.655 176.094 -0.022 0.000 1.099 94 V CA -0.618 61.660 62.300 -0.036 0.000 0.971 94 V CB 1.781 33.563 31.823 -0.069 0.000 1.028 94 V HN 0.915 nan 8.190 nan 0.000 0.430 95 D N 1.158 121.551 120.400 -0.013 0.000 2.964 95 D HA 0.686 5.326 4.640 -0.000 0.000 0.234 95 D C -1.439 174.859 176.300 -0.004 0.000 1.223 95 D CA -0.171 53.826 54.000 -0.005 0.000 0.889 95 D CB 2.324 43.128 40.800 0.007 0.000 1.609 95 D HN 0.656 nan 8.370 nan 0.000 0.523 96 V N 2.504 122.415 119.914 -0.006 0.000 2.680 96 V HA 0.662 4.782 4.120 -0.000 0.000 0.309 96 V C -0.135 175.961 176.094 0.002 0.000 1.052 96 V CA -0.614 61.681 62.300 -0.007 0.000 0.908 96 V CB 2.169 33.982 31.823 -0.017 0.000 1.001 96 V HN 0.687 nan 8.190 nan 0.000 0.431 97 T N 5.429 119.990 114.554 0.012 0.000 2.864 97 T HA 0.571 4.921 4.350 -0.000 0.000 0.299 97 T C -0.313 174.395 174.700 0.013 0.000 1.011 97 T CA -0.126 61.985 62.100 0.018 0.000 0.975 97 T CB 0.616 69.508 68.868 0.039 0.000 0.962 97 T HN 0.383 nan 8.240 nan 0.000 0.448 98 I N 3.988 124.558 120.570 -0.000 0.000 2.395 98 I HA 0.398 4.568 4.170 -0.000 0.000 0.289 98 I C -0.101 176.012 176.117 -0.008 0.000 1.023 98 I CA -0.487 60.805 61.300 -0.013 0.000 1.350 98 I CB 0.930 38.920 38.000 -0.016 0.000 1.409 98 I HN 0.484 nan 8.210 nan 0.000 0.507 99 I N 6.566 127.126 120.570 -0.016 0.000 2.390 99 I HA 0.617 4.787 4.170 -0.000 0.000 0.283 99 I C -0.224 175.869 176.117 -0.039 0.000 1.016 99 I CA -0.162 61.126 61.300 -0.020 0.000 1.151 99 I CB 1.262 39.260 38.000 -0.005 0.000 1.293 99 I HN 0.646 nan 8.210 nan 0.000 0.458 100 A N 4.386 127.191 122.820 -0.025 0.000 2.540 100 A HA 0.462 4.782 4.320 -0.000 0.000 0.297 100 A C -0.095 177.495 177.584 0.011 0.000 1.056 100 A CA -0.475 51.559 52.037 -0.004 0.000 0.700 100 A CB 1.986 20.985 19.000 -0.002 0.000 1.280 100 A HN 0.545 nan 8.150 nan 0.000 0.398 101 Q N 0.818 120.644 119.800 0.042 0.000 2.187 101 Q HA 0.459 4.799 4.340 -0.000 0.000 0.199 101 Q C 0.471 176.498 176.000 0.044 0.000 0.957 101 Q CA 2.066 57.896 55.803 0.044 0.000 0.857 101 Q CB 0.197 28.980 28.738 0.074 0.000 0.929 101 Q HN 1.651 nan 8.270 nan 0.000 0.453 102 A N -0.441 122.401 122.820 0.038 0.000 2.601 102 A HA 0.623 4.943 4.320 -0.000 0.000 0.291 102 A C -2.773 174.642 177.584 -0.282 0.000 1.075 102 A CA -1.244 50.772 52.037 -0.036 0.000 0.671 102 A CB 0.683 19.735 19.000 0.087 0.000 1.277 102 A HN 0.078 nan 8.150 nan 0.000 0.417 103 P HA 0.334 nan 4.420 nan 0.000 0.275 103 P C -0.298 176.985 177.300 -0.029 0.000 1.266 103 P CA -0.222 62.776 63.100 -0.169 0.000 0.793 103 P CB 0.525 32.135 31.700 -0.151 0.000 1.074 107 P HA 0.034 nan 4.420 nan 0.000 0.229 107 P C 0.606 177.679 177.300 -0.379 0.000 1.160 107 P CA 1.524 64.414 63.100 -0.350 0.000 0.777 107 P CB -0.138 31.280 31.700 -0.471 0.000 0.814 108 H N -1.881 117.167 119.070 -0.037 0.000 2.563 108 H HA 0.240 4.796 4.556 -0.000 0.000 0.264 108 H C 1.878 177.166 175.328 -0.066 0.000 0.957 108 H CA -0.078 55.942 56.048 -0.047 0.000 1.173 108 H CB -0.176 29.569 29.762 -0.029 0.000 1.420 108 H HN 0.047 nan 8.280 nan 0.000 0.551 109 I N 1.157 121.734 120.570 0.013 0.000 2.315 109 I HA -0.119 4.051 4.170 -0.000 0.000 0.248 109 I C -0.659 175.426 176.117 -0.054 0.000 1.117 109 I CA 0.570 61.862 61.300 -0.014 0.000 1.404 109 I CB -0.696 37.292 38.000 -0.019 0.000 1.071 109 I HN 0.205 nan 8.210 nan 0.000 0.419 110 P HA -0.170 nan 4.420 nan 0.000 0.215 110 P C 0.640 177.847 177.300 -0.155 0.000 1.157 110 P CA 1.272 64.316 63.100 -0.094 0.000 0.874 110 P CB 0.023 31.672 31.700 -0.085 0.000 0.790 114 V N 1.678 121.521 119.914 -0.118 0.000 2.295 114 V HA -0.219 3.901 4.120 -0.000 0.000 0.246 114 V C 1.923 178.047 176.094 0.049 0.000 1.049 114 V CA 2.100 64.350 62.300 -0.085 0.000 1.024 114 V CB -0.486 31.220 31.823 -0.196 0.000 0.648 114 V HN 0.107 nan 8.190 nan 0.000 0.447 115 F N -0.183 119.758 119.950 -0.015 0.000 2.134 115 F HA -0.097 4.430 4.527 -0.000 0.000 0.299 115 F C 2.209 177.986 175.800 -0.038 0.000 1.097 115 F CA 0.943 58.931 58.000 -0.020 0.000 1.264 115 F CB -0.960 38.028 39.000 -0.019 0.000 1.001 115 F HN 0.105 nan 8.300 nan 0.000 0.479 116 I N -0.419 120.233 120.570 0.137 0.000 2.252 116 I HA -0.243 3.927 4.170 -0.000 0.000 0.245 116 I C 2.572 178.668 176.117 -0.036 0.000 1.102 116 I CA 1.110 62.423 61.300 0.021 0.000 1.385 116 I CB -0.702 37.289 38.000 -0.015 0.000 1.064 116 I HN 0.045 nan 8.210 nan 0.000 0.414 117 A N 0.399 123.210 122.820 -0.015 0.000 1.933 117 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 117 A C 2.200 179.772 177.584 -0.020 0.000 1.175 117 A CA 1.623 53.639 52.037 -0.036 0.000 0.628 117 A CB -0.534 18.465 19.000 -0.002 0.000 0.814 117 A HN 0.417 nan 8.150 nan 0.000 0.444 118 E N -0.154 120.067 120.200 0.035 0.000 2.031 118 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 118 E C 1.508 178.121 176.600 0.022 0.000 0.994 118 E CA 1.314 57.746 56.400 0.053 0.000 0.800 118 E CB -0.198 29.567 29.700 0.109 0.000 0.752 118 E HN 0.514 nan 8.360 nan 0.000 0.447 119 D N 0.268 120.669 120.400 0.002 0.000 2.178 119 D HA -0.120 4.520 4.640 -0.000 0.000 0.201 119 D C 1.603 177.836 176.300 -0.112 0.000 0.980 119 D CA 0.939 54.926 54.000 -0.022 0.000 0.842 119 D CB 0.040 40.823 40.800 -0.029 0.000 0.948 119 D HN 0.182 nan 8.370 nan 0.000 0.472 120 L N -0.720 120.345 121.223 -0.263 0.000 2.628 120 L HA 0.259 4.599 4.340 -0.000 0.000 0.229 120 L C 1.152 177.879 176.870 -0.239 0.000 1.137 120 L CA 0.005 54.462 54.840 -0.639 0.000 0.909 120 L CB 0.048 41.608 42.059 -0.832 0.000 1.137 120 L HN 0.007 nan 8.230 nan 0.000 0.470 121 G N 1.322 110.096 108.800 -0.043 0.000 2.305 121 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.287 121 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.287 121 G C 0.221 175.106 174.900 -0.024 0.000 1.036 121 G CA 0.416 45.540 45.100 0.040 0.000 0.887 121 G HN 0.530 nan 8.290 nan 0.000 0.505 122 C N -2.725 116.520 119.300 -0.092 0.000 2.871 122 C HA 0.935 5.395 4.460 -0.000 0.000 0.351 122 C C 0.788 175.706 174.990 -0.119 0.000 1.338 122 C CA -1.635 57.277 59.018 -0.175 0.000 1.686 122 C CB 0.809 28.451 27.740 -0.163 0.000 2.135 122 C HN 0.509 nan 8.230 nan 0.000 0.476 126 D N 0.104 120.534 120.400 0.050 0.000 2.349 126 D HA 0.172 4.812 4.640 -0.000 0.000 0.214 126 D C -0.234 176.058 176.300 -0.013 0.000 1.063 126 D CA 0.455 54.466 54.000 0.018 0.000 0.847 126 D CB 1.302 42.102 40.800 0.001 0.000 0.933 126 D HN 0.048 nan 8.370 nan 0.000 0.513 127 V N 1.344 121.251 119.914 -0.012 0.000 2.407 127 V HA 0.316 4.435 4.120 -0.000 0.000 0.291 127 V C -0.348 175.735 176.094 -0.018 0.000 1.018 127 V CA -0.965 61.318 62.300 -0.027 0.000 0.842 127 V CB 1.884 33.685 31.823 -0.037 0.000 0.996 127 V HN -0.100 nan 8.190 nan 0.000 0.426 128 N N 3.215 121.904 118.700 -0.017 0.000 2.314 128 N HA 0.773 5.513 4.740 -0.000 0.000 0.304 128 N C -1.424 174.078 175.510 -0.014 0.000 1.073 128 N CA -0.343 52.699 53.050 -0.013 0.000 0.822 128 N CB 2.175 40.658 38.487 -0.006 0.000 1.280 128 N HN 0.389 nan 8.380 nan 0.000 0.489 129 V N 2.806 122.711 119.914 -0.014 0.000 2.638 129 V HA 0.542 4.661 4.120 -0.000 0.000 0.306 129 V C -0.507 175.582 176.094 -0.009 0.000 1.052 129 V CA -0.751 61.542 62.300 -0.012 0.000 0.885 129 V CB 1.605 33.420 31.823 -0.013 0.000 0.999 129 V HN 0.823 nan 8.190 nan 0.000 0.424 130 K N 3.299 123.697 120.400 -0.005 0.000 2.439 130 K HA 1.017 5.337 4.320 -0.000 0.000 0.260 130 K C -0.941 175.658 176.600 -0.001 0.000 1.032 130 K CA -0.934 55.350 56.287 -0.004 0.000 0.882 130 K CB 2.811 35.310 32.500 -0.001 0.000 1.420 130 K HN 0.807 nan 8.250 nan 0.000 0.455 131 A N 0.116 122.935 122.820 -0.002 0.000 2.566 131 A HA 0.766 5.086 4.320 -0.000 0.000 0.292 131 A C -1.278 176.306 177.584 -0.001 0.000 1.112 131 A CA -0.602 51.434 52.037 -0.001 0.000 0.707 131 A CB 2.131 21.131 19.000 -0.000 0.000 1.302 131 A HN 0.713 nan 8.150 nan 0.000 0.409 132 T N -0.291 114.262 114.554 -0.002 0.000 2.889 132 T HA 0.664 5.014 4.350 -0.000 0.000 0.315 132 T C -0.097 174.599 174.700 -0.008 0.000 1.291 132 T CA 0.340 62.437 62.100 -0.003 0.000 1.028 132 T CB 1.347 70.214 68.868 -0.001 0.000 1.235 132 T HN 1.661 nan 8.240 nan 0.000 0.491 133 T N -0.210 114.339 114.554 -0.008 0.000 2.862 133 T HA 0.503 4.853 4.350 -0.000 0.000 0.276 133 T C 1.029 175.716 174.700 -0.021 0.000 0.974 133 T CA 0.101 62.194 62.100 -0.011 0.000 0.966 133 T CB 0.925 69.791 68.868 -0.003 0.000 1.072 133 T HN 0.778 nan 8.240 nan 0.000 0.538 134 T N -1.704 112.830 114.554 -0.033 0.000 3.243 134 T HA 0.261 4.611 4.350 -0.000 0.000 0.264 134 T C -0.084 174.600 174.700 -0.026 0.000 1.000 134 T CA -0.605 61.470 62.100 -0.041 0.000 0.901 134 T CB -0.579 68.241 68.868 -0.080 0.000 1.083 134 T HN 0.734 nan 8.240 nan 0.000 0.559 135 E N 2.214 122.406 120.200 -0.013 0.000 2.297 135 E HA -0.207 4.143 4.350 -0.000 0.000 0.228 135 E C 0.236 176.835 176.600 -0.001 0.000 1.213 135 E CA 0.653 57.050 56.400 -0.005 0.000 0.712 135 E CB -1.679 28.018 29.700 -0.005 0.000 1.202 135 E HN 0.729 nan 8.360 nan 0.000 0.376 136 K N -2.590 117.811 120.400 0.002 0.000 3.472 136 K HA -0.218 4.102 4.320 -0.000 0.000 0.315 136 K C 0.570 177.174 176.600 0.006 0.000 1.320 136 K CA 1.274 57.568 56.287 0.012 0.000 0.962 136 K CB -1.630 30.881 32.500 0.018 0.000 1.251 136 K HN 0.378 nan 8.250 nan 0.000 0.443 137 L N 0.592 121.809 121.223 -0.011 0.000 2.360 137 L HA 0.579 4.919 4.340 -0.000 0.000 0.271 137 L C 1.270 178.113 176.870 -0.045 0.000 1.057 137 L CA 0.322 55.152 54.840 -0.016 0.000 0.803 137 L CB 1.488 43.536 42.059 -0.018 0.000 1.207 137 L HN 0.366 nan 8.230 nan 0.000 0.445 138 G N 1.295 110.081 108.800 -0.025 0.000 2.855 138 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.352 138 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.352 138 G C 0.087 174.976 174.900 -0.018 0.000 1.415 138 G CA 0.299 45.372 45.100 -0.045 0.000 0.871 138 G HN 0.873 nan 8.290 nan 0.000 0.543 139 F N -0.662 119.313 119.950 0.041 0.000 2.269 139 F HA 0.006 4.533 4.527 -0.000 0.000 0.301 139 F C 2.610 178.441 175.800 0.051 0.000 1.082 139 F CA 2.114 60.140 58.000 0.043 0.000 1.360 139 F CB -1.133 37.884 39.000 0.028 0.000 1.041 139 F HN 0.733 nan 8.300 nan 0.000 0.512 140 T N -1.784 112.444 114.554 -0.542 0.000 2.770 140 T HA 0.049 4.399 4.350 -0.000 0.000 0.263 140 T C 2.272 176.950 174.700 -0.037 0.000 1.039 140 T CA 0.893 62.851 62.100 -0.237 0.000 1.142 140 T CB -1.446 67.216 68.868 -0.344 0.000 0.868 140 T HN 0.397 nan 8.240 nan 0.000 0.435 141 G N 1.433 110.193 108.800 -0.067 0.000 2.432 141 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.219 141 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.219 141 G C 1.794 176.726 174.900 0.054 0.000 1.135 141 G CA 0.133 45.232 45.100 -0.001 0.000 0.767 141 G HN 0.498 nan 8.290 nan 0.000 0.550 142 R N -0.080 120.468 120.500 0.080 0.000 2.313 142 R HA 0.201 4.541 4.340 -0.000 0.000 0.199 142 R C 1.608 178.004 176.300 0.161 0.000 0.958 142 R CA 0.428 56.594 56.100 0.109 0.000 1.047 142 R CB 0.101 30.469 30.300 0.114 0.000 0.955 142 R HN 0.361 nan 8.270 nan 0.000 0.481 143 G N 1.671 110.602 108.800 0.220 0.000 2.182 143 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.248 143 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.248 143 G C 0.382 175.585 174.900 0.504 0.000 1.042 143 G CA 0.342 45.659 45.100 0.361 0.000 0.775 143 G HN 0.456 nan 8.290 nan 0.000 0.501 144 E N -0.674 119.770 120.200 0.407 0.000 2.250 144 E HA 0.374 4.724 4.350 -0.000 0.000 0.192 144 E C 1.537 178.276 176.600 0.231 0.000 0.986 144 E CA 0.655 57.267 56.400 0.354 0.000 0.849 144 E CB 0.446 30.305 29.700 0.266 0.000 0.797 144 E HN 0.944 nan 8.360 nan 0.000 0.482 145 G N 0.332 109.166 108.800 0.056 0.000 2.427 145 G HA2 0.490 4.449 3.960 -0.000 0.000 0.306 145 G HA3 0.490 4.449 3.960 -0.000 0.000 0.306 145 G C -1.717 172.946 174.900 -0.395 0.000 1.280 145 G CA -0.908 43.850 45.100 -0.570 0.000 0.837 145 G HN -0.013 nan 8.290 nan 0.000 0.482 146 I N 0.386 120.738 120.570 -0.363 0.000 2.647 146 I HA 0.680 4.850 4.170 -0.000 0.000 0.295 146 I C 0.217 176.288 176.117 -0.077 0.000 1.078 146 I CA -0.969 60.222 61.300 -0.182 0.000 1.048 146 I CB 2.224 40.087 38.000 -0.229 0.000 1.239 146 I HN 0.848 nan 8.210 nan 0.000 0.421 147 A N 3.882 126.664 122.820 -0.063 0.000 2.386 147 A HA 0.861 5.181 4.320 -0.000 0.000 0.308 147 A C -1.410 176.089 177.584 -0.142 0.000 1.128 147 A CA -0.504 51.456 52.037 -0.129 0.000 0.789 147 A CB 1.936 20.936 19.000 -0.000 0.000 1.325 147 A HN 0.795 nan 8.150 nan 0.000 0.437 148 C N 0.168 119.319 119.300 -0.249 0.000 2.985 148 C HA 0.689 5.148 4.460 -0.000 0.000 0.332 148 C C -1.161 173.795 174.990 -0.057 0.000 1.164 148 C CA -0.407 58.542 59.018 -0.116 0.000 1.347 148 C CB 0.910 28.582 27.740 -0.115 0.000 1.764 148 C HN 0.908 nan 8.230 nan 0.000 0.489 149 E N 2.322 122.565 120.200 0.072 0.000 2.227 149 E HA 0.753 5.102 4.350 -0.000 0.000 0.268 149 E C -0.707 175.897 176.600 0.006 0.000 0.907 149 E CA -0.506 55.968 56.400 0.122 0.000 0.786 149 E CB 2.210 32.045 29.700 0.226 0.000 1.191 149 E HN 0.891 nan 8.360 nan 0.000 0.411 150 A N 1.247 124.017 122.820 -0.084 0.000 2.515 150 A HA 0.670 4.989 4.320 -0.000 0.000 0.298 150 A C -0.913 176.635 177.584 -0.059 0.000 1.059 150 A CA -0.714 51.288 52.037 -0.058 0.000 0.698 150 A CB 1.449 20.412 19.000 -0.063 0.000 1.289 150 A HN 0.358 nan 8.150 nan 0.000 0.404 151 V N -1.794 118.121 119.914 0.000 0.000 2.914 151 V HA 1.024 5.144 4.120 -0.000 0.000 0.314 151 V C -0.079 176.022 176.094 0.011 0.000 1.084 151 V CA -0.332 61.987 62.300 0.032 0.000 0.963 151 V CB 1.177 33.043 31.823 0.071 0.000 1.025 151 V HN 2.229 nan 8.190 nan 0.000 0.432 152 A N 3.039 125.869 122.820 0.015 0.000 2.498 152 A HA 0.938 5.258 4.320 -0.000 0.000 0.298 152 A C -1.685 175.908 177.584 0.014 0.000 1.075 152 A CA -0.683 51.356 52.037 0.004 0.000 0.714 152 A CB 1.940 20.937 19.000 -0.005 0.000 1.299 152 A HN 1.293 nan 8.150 nan 0.000 0.407 153 L N 1.491 122.725 121.223 0.018 0.000 2.381 153 L HA 0.686 5.026 4.340 -0.000 0.000 0.274 153 L C -1.069 175.830 176.870 0.049 0.000 0.988 153 L CA -0.240 54.617 54.840 0.028 0.000 0.824 153 L CB 1.333 43.412 42.059 0.033 0.000 1.263 153 L HN 0.691 nan 8.230 nan 0.000 0.410 154 L N 5.036 126.286 121.223 0.045 0.000 2.322 154 L HA 0.618 4.958 4.340 -0.000 0.000 0.269 154 L C -0.653 176.307 176.870 0.150 0.000 1.012 154 L CA -0.767 54.131 54.840 0.098 0.000 0.815 154 L CB 2.124 44.152 42.059 -0.052 0.000 1.295 154 L HN 0.483 nan 8.230 nan 0.000 0.438 155 I N 1.418 122.121 120.570 0.221 0.000 2.509 155 I HA 0.395 4.565 4.170 -0.000 0.000 0.293 155 I C -0.379 175.882 176.117 0.240 0.000 1.020 155 I CA -0.560 60.856 61.300 0.193 0.000 1.088 155 I CB 2.178 40.257 38.000 0.132 0.000 1.267 155 I HN 0.454 nan 8.210 nan 0.000 0.430 156 K N 0.000 120.496 120.400 0.161 0.000 2.780 156 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 156 K CA 0.000 56.293 56.287 0.010 0.000 0.838 156 K CB 0.000 32.454 32.500 -0.077 0.000 1.064 156 K HN 0.000 nan 8.250 nan 0.000 0.543