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 3h6x_1_B DATA FIRST_RESID 3 DATA SEQUENCE KTRGFELITD YTDENLLPKR ETAHAAGYDL KVAERTEISA GAIVLVPTGV DATA SEQUENCE KAYXQVGEVL YLFDRSSNPR KKGLVLINSV GVIDGDYYNN PNNEGHIFAQ DATA SEQUENCE XKNXTDQTVV LEAGERVVQG VFXPFLLIDG 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.610 176.600 0.016 0.000 0.988 3 K CA 0.000 56.274 56.287 -0.022 0.000 0.838 3 K CB 0.000 32.418 32.500 -0.136 0.000 1.064 4 T N 2.296 116.905 114.554 0.093 0.000 3.409 4 T HA 0.231 4.579 4.350 -0.003 0.000 0.242 4 T C -0.486 174.196 174.700 -0.030 0.000 1.000 4 T CA -0.126 61.980 62.100 0.009 0.000 1.180 4 T CB 0.294 69.123 68.868 -0.065 0.000 1.210 4 T HN 0.717 nan 8.240 nan 0.000 0.373 5 R N 0.127 120.471 120.500 -0.261 0.000 2.710 5 R HA 0.739 5.077 4.340 -0.003 0.000 0.270 5 R C -0.781 174.730 176.300 -1.316 0.000 1.021 5 R CA -0.757 54.834 56.100 -0.849 0.000 0.889 5 R CB 1.556 31.301 30.300 -0.924 0.000 1.243 5 R HN 0.550 nan 8.270 nan 0.000 0.464 6 G N 0.710 108.354 108.800 -1.928 0.000 2.333 6 G HA2 0.338 4.296 3.960 -0.003 0.000 0.288 6 G HA3 0.338 4.296 3.960 -0.003 0.000 0.288 6 G C -1.953 172.244 174.900 -1.172 0.000 1.286 6 G CA -0.965 43.321 45.100 -1.357 0.000 0.865 6 G HN 0.300 nan 8.290 nan 0.000 0.506 7 F N 0.524 120.341 119.950 -0.221 0.000 2.522 7 F HA 0.759 5.285 4.527 -0.003 0.000 0.324 7 F C 0.422 176.313 175.800 0.152 0.000 1.077 7 F CA -0.526 57.479 58.000 0.009 0.000 0.944 7 F CB 2.501 41.507 39.000 0.009 0.000 1.175 7 F HN 0.406 nan 8.300 nan 0.000 0.468 8 E N 1.617 122.060 120.200 0.404 0.000 2.340 8 E HA 0.462 4.810 4.350 -0.003 0.000 0.273 8 E C -1.285 175.448 176.600 0.222 0.000 0.891 8 E CA -0.971 55.609 56.400 0.301 0.000 0.757 8 E CB 2.685 32.581 29.700 0.327 0.000 1.231 8 E HN 0.413 nan 8.360 nan 0.000 0.439 9 L N 3.459 124.768 121.223 0.144 0.000 2.485 9 L HA 0.195 4.534 4.340 -0.003 0.000 0.275 9 L C 0.685 177.600 176.870 0.074 0.000 1.207 9 L CA -0.088 54.808 54.840 0.093 0.000 0.855 9 L CB -0.179 41.928 42.059 0.079 0.000 1.114 9 L HN 0.479 nan 8.230 nan 0.000 0.485 10 I N -0.781 119.808 120.570 0.032 0.000 3.004 10 I HA 0.103 4.271 4.170 -0.003 0.000 0.287 10 I C 1.527 177.640 176.117 -0.007 0.000 1.144 10 I CA -0.431 60.861 61.300 -0.014 0.000 1.353 10 I CB 0.794 38.724 38.000 -0.115 0.000 1.417 10 I HN 0.775 nan 8.210 nan 0.000 0.602 11 T N -1.760 112.772 114.554 -0.038 0.000 2.881 11 T HA -0.146 4.202 4.350 -0.003 0.000 0.270 11 T C 1.100 175.752 174.700 -0.079 0.000 1.068 11 T CA 1.371 63.444 62.100 -0.045 0.000 1.131 11 T CB -0.586 68.252 68.868 -0.050 0.000 0.871 11 T HN 0.739 nan 8.240 nan 0.000 0.479 12 D N 0.247 120.571 120.400 -0.126 0.000 2.348 12 D HA 0.114 4.753 4.640 -0.003 0.000 0.216 12 D C -0.424 175.561 176.300 -0.526 0.000 0.970 12 D CA 0.666 54.484 54.000 -0.304 0.000 0.889 12 D CB -0.022 40.556 40.800 -0.369 0.000 0.912 12 D HN 0.535 nan 8.370 nan 0.000 0.524 13 Y N -1.399 118.848 120.300 -0.088 0.000 2.499 13 Y HA 0.281 4.830 4.550 -0.002 0.000 0.347 13 Y C 1.219 177.094 175.900 -0.042 0.000 0.987 13 Y CA -0.723 57.337 58.100 -0.066 0.000 1.044 13 Y CB 2.193 40.600 38.460 -0.088 0.000 1.245 13 Y HN -0.261 nan 8.280 nan 0.000 0.461 14 T N -3.797 110.829 114.554 0.121 0.000 3.058 14 T HA 0.088 4.436 4.350 -0.003 0.000 0.278 14 T C -0.251 174.489 174.700 0.066 0.000 0.974 14 T CA -0.236 61.905 62.100 0.068 0.000 0.893 14 T CB 0.065 68.951 68.868 0.029 0.000 1.138 14 T HN 0.441 nan 8.240 nan 0.000 0.529 15 D N 2.465 122.916 120.400 0.086 0.000 2.344 15 D HA 0.135 4.773 4.640 -0.003 0.000 0.253 15 D C 0.908 177.229 176.300 0.036 0.000 1.255 15 D CA -0.035 53.998 54.000 0.055 0.000 0.894 15 D CB 0.982 41.815 40.800 0.056 0.000 1.067 15 D HN 0.369 nan 8.370 nan 0.000 0.492 16 E N 2.505 122.724 120.200 0.031 0.000 2.418 16 E HA -0.158 4.191 4.350 -0.003 0.000 0.197 16 E C 1.145 177.754 176.600 0.016 0.000 1.026 16 E CA 0.036 56.453 56.400 0.028 0.000 0.862 16 E CB 0.165 29.885 29.700 0.032 0.000 0.799 16 E HN 0.372 nan 8.360 nan 0.000 0.518 17 N N 0.949 119.654 118.700 0.009 0.000 2.348 17 N HA -0.125 4.613 4.740 -0.003 0.000 0.185 17 N C 1.383 176.879 175.510 -0.022 0.000 1.019 17 N CA 0.755 53.803 53.050 -0.002 0.000 0.880 17 N CB 0.011 38.497 38.487 -0.002 0.000 0.965 17 N HN 0.207 nan 8.380 nan 0.000 0.437 18 L N -0.250 120.953 121.223 -0.033 0.000 2.478 18 L HA 0.082 4.420 4.340 -0.003 0.000 0.223 18 L C 0.334 177.152 176.870 -0.086 0.000 1.140 18 L CA -0.031 54.764 54.840 -0.076 0.000 0.842 18 L CB -0.142 41.851 42.059 -0.109 0.000 0.953 18 L HN 0.071 nan 8.230 nan 0.000 0.452 19 L N 1.843 123.041 121.223 -0.041 0.000 2.418 19 L HA 0.144 4.482 4.340 -0.003 0.000 0.274 19 L C -1.945 174.881 176.870 -0.073 0.000 1.135 19 L CA -1.716 53.103 54.840 -0.034 0.000 0.870 19 L CB 0.105 42.190 42.059 0.043 0.000 1.154 19 L HN -0.177 nan 8.230 nan 0.000 0.462 20 P HA 0.151 nan 4.420 nan 0.000 0.271 20 P C -1.172 176.198 177.300 0.116 0.000 1.216 20 P CA -0.326 62.669 63.100 -0.176 0.000 0.776 20 P CB 0.657 32.005 31.700 -0.588 0.000 0.881 21 K N 1.134 121.622 120.400 0.147 0.000 2.444 21 K HA 0.609 4.927 4.320 -0.003 0.000 0.252 21 K C -0.651 175.977 176.600 0.047 0.000 0.993 21 K CA -1.189 55.222 56.287 0.207 0.000 0.847 21 K CB 1.945 34.505 32.500 0.099 0.000 1.340 21 K HN 0.164 nan 8.250 nan 0.000 0.446 22 R N 0.883 121.312 120.500 -0.118 0.000 2.410 22 R HA 0.059 4.397 4.340 -0.003 0.000 0.288 22 R C 0.666 176.899 176.300 -0.111 0.000 1.051 22 R CA -0.358 55.592 56.100 -0.250 0.000 1.021 22 R CB 1.208 31.267 30.300 -0.400 0.000 1.032 22 R HN 0.889 nan 8.270 nan 0.000 0.481 23 E N 1.080 121.227 120.200 -0.088 0.000 2.152 23 E HA -0.089 4.259 4.350 -0.003 0.000 0.192 23 E C 0.009 176.581 176.600 -0.047 0.000 0.983 23 E CA 1.060 57.430 56.400 -0.050 0.000 0.818 23 E CB 0.452 30.131 29.700 -0.034 0.000 0.758 23 E HN 0.685 nan 8.360 nan 0.000 0.467 24 T N -4.577 109.941 114.554 -0.060 0.000 2.865 24 T HA 0.615 4.963 4.350 -0.003 0.000 0.294 24 T C 0.710 175.352 174.700 -0.096 0.000 1.119 24 T CA -0.369 61.699 62.100 -0.053 0.000 1.007 24 T CB 1.490 70.347 68.868 -0.017 0.000 1.225 24 T HN -0.059 nan 8.240 nan 0.000 0.515 25 A N -0.203 122.536 122.820 -0.134 0.000 2.121 25 A HA 0.014 4.332 4.320 -0.003 0.000 0.218 25 A C 1.526 178.821 177.584 -0.481 0.000 1.154 25 A CA 0.902 52.765 52.037 -0.290 0.000 0.679 25 A CB -0.849 17.944 19.000 -0.345 0.000 0.795 25 A HN 0.909 nan 8.150 nan 0.000 0.458 26 H N -1.215 117.840 119.070 -0.026 0.000 2.674 26 H HA 0.447 5.001 4.556 -0.003 0.000 0.274 26 H C 0.752 176.062 175.328 -0.030 0.000 1.121 26 H CA 0.123 56.159 56.048 -0.021 0.000 1.132 26 H CB -0.216 29.539 29.762 -0.012 0.000 1.606 26 H HN 0.479 nan 8.280 nan 0.000 0.558 27 A N 0.795 123.617 122.820 0.003 0.000 2.445 27 A HA 0.405 4.723 4.320 -0.003 0.000 0.242 27 A C 1.491 179.055 177.584 -0.035 0.000 1.075 27 A CA 0.537 52.560 52.037 -0.023 0.000 0.777 27 A CB 0.375 19.333 19.000 -0.071 0.000 1.013 27 A HN 0.412 nan 8.150 nan 0.000 0.493 28 A N 2.158 124.980 122.820 0.002 0.000 1.975 28 A HA 0.423 4.741 4.320 -0.003 0.000 0.215 28 A C 1.312 178.932 177.584 0.061 0.000 1.170 28 A CA 1.204 53.273 52.037 0.053 0.000 0.656 28 A CB -0.546 18.501 19.000 0.079 0.000 0.821 28 A HN 1.439 nan 8.150 nan 0.000 0.449 29 G N -1.690 107.119 108.800 0.015 0.000 2.389 29 G HA2 0.509 4.467 3.960 -0.003 0.000 0.328 29 G HA3 0.509 4.467 3.960 -0.003 0.000 0.328 29 G C -1.131 173.719 174.900 -0.084 0.000 1.133 29 G CA -0.448 44.700 45.100 0.080 0.000 0.891 29 G HN 0.158 nan 8.290 nan 0.000 0.485 30 Y N 0.684 121.078 120.300 0.157 0.000 2.328 30 Y HA 0.227 4.776 4.550 -0.003 0.000 0.337 30 Y C 0.164 176.062 175.900 -0.003 0.000 1.008 30 Y CA -0.627 57.537 58.100 0.107 0.000 1.129 30 Y CB 1.653 40.261 38.460 0.247 0.000 1.185 30 Y HN 0.337 nan 8.280 nan 0.000 0.476 31 D N 4.575 125.012 120.400 0.061 0.000 2.339 31 D HA 0.203 4.842 4.640 -0.003 0.000 0.241 31 D C -0.562 175.695 176.300 -0.071 0.000 1.183 31 D CA -0.153 53.846 54.000 -0.001 0.000 0.859 31 D CB 1.138 41.933 40.800 -0.010 0.000 1.067 31 D HN 0.317 nan 8.370 nan 0.000 0.484 32 L N 2.579 123.744 121.223 -0.098 0.000 2.395 32 L HA 0.262 4.600 4.340 -0.003 0.000 0.269 32 L C 0.979 177.786 176.870 -0.104 0.000 1.133 32 L CA 0.167 54.912 54.840 -0.158 0.000 0.812 32 L CB 0.619 42.585 42.059 -0.156 0.000 1.125 32 L HN 0.063 nan 8.230 nan 0.000 0.452 33 K N 0.622 120.950 120.400 -0.120 0.000 2.350 33 K HA 0.610 4.928 4.320 -0.003 0.000 0.241 33 K C -1.280 175.256 176.600 -0.107 0.000 0.994 33 K CA -1.064 55.167 56.287 -0.093 0.000 0.839 33 K CB 2.090 34.538 32.500 -0.087 0.000 1.244 33 K HN 0.145 nan 8.250 nan 0.000 0.443 34 V N 2.403 122.268 119.914 -0.082 0.000 2.479 34 V HA 0.012 4.130 4.120 -0.003 0.000 0.281 34 V C 0.991 177.015 176.094 -0.116 0.000 1.031 34 V CA 0.374 62.625 62.300 -0.082 0.000 1.038 34 V CB 0.766 32.566 31.823 -0.039 0.000 0.981 34 V HN 1.019 nan 8.190 nan 0.000 0.478 35 A N 4.641 127.348 122.820 -0.188 0.000 2.016 35 A HA 0.102 4.420 4.320 -0.003 0.000 0.217 35 A C 0.800 178.311 177.584 -0.123 0.000 1.162 35 A CA 0.948 52.779 52.037 -0.344 0.000 0.662 35 A CB -0.012 18.488 19.000 -0.833 0.000 0.812 35 A HN 0.941 nan 8.150 nan 0.000 0.450 36 E N -1.357 118.837 120.200 -0.009 0.000 2.392 36 E HA 0.440 4.788 4.350 -0.003 0.000 0.279 36 E C -0.609 176.026 176.600 0.058 0.000 0.964 36 E CA -1.116 55.335 56.400 0.085 0.000 0.777 36 E CB 0.725 30.538 29.700 0.189 0.000 1.249 36 E HN 0.172 nan 8.360 nan 0.000 0.449 37 R N 1.143 121.677 120.500 0.056 0.000 2.504 37 R HA 0.079 4.417 4.340 -0.003 0.000 0.291 37 R C -1.015 175.314 176.300 0.050 0.000 0.974 37 R CA 0.972 57.097 56.100 0.042 0.000 1.077 37 R CB 0.252 30.575 30.300 0.038 0.000 0.926 37 R HN 0.603 nan 8.270 nan 0.000 0.407 38 T N 4.849 119.428 114.554 0.040 0.000 2.937 38 T HA 0.201 4.549 4.350 -0.003 0.000 0.297 38 T C -1.105 173.616 174.700 0.035 0.000 0.991 38 T CA -0.708 61.420 62.100 0.046 0.000 0.990 38 T CB 1.489 70.388 68.868 0.052 0.000 0.991 38 T HN 0.573 nan 8.240 nan 0.000 0.440 39 E N 2.505 122.726 120.200 0.034 0.000 2.231 39 E HA 0.510 4.859 4.350 -0.003 0.000 0.277 39 E C -0.522 176.093 176.600 0.025 0.000 0.999 39 E CA -0.591 55.825 56.400 0.026 0.000 0.827 39 E CB 1.455 31.169 29.700 0.023 0.000 1.101 39 E HN 0.503 nan 8.360 nan 0.000 0.393 40 I N 2.319 122.901 120.570 0.019 0.000 2.439 40 I HA 0.165 4.333 4.170 -0.003 0.000 0.283 40 I C -0.098 176.026 176.117 0.012 0.000 1.023 40 I CA -0.576 60.734 61.300 0.017 0.000 1.100 40 I CB 1.719 39.728 38.000 0.016 0.000 1.238 40 I HN 0.358 nan 8.210 nan 0.000 0.445 41 S N 3.758 119.464 115.700 0.011 0.000 2.576 41 S HA 0.288 4.756 4.470 -0.003 0.000 0.272 41 S C 0.695 175.299 174.600 0.006 0.000 1.352 41 S CA -0.641 57.564 58.200 0.008 0.000 1.021 41 S CB 0.849 64.054 63.200 0.007 0.000 0.887 41 S HN 0.732 nan 8.310 nan 0.000 0.542 42 A N 1.242 124.065 122.820 0.005 0.000 2.580 42 A HA 0.429 4.747 4.320 -0.003 0.000 0.244 42 A C 1.601 179.187 177.584 0.003 0.000 1.045 42 A CA 0.321 52.360 52.037 0.004 0.000 0.761 42 A CB -1.354 17.648 19.000 0.003 0.000 0.962 42 A HN 1.884 nan 8.150 nan 0.000 0.512 43 G N 1.026 109.828 108.800 0.003 0.000 2.189 43 G HA2 0.084 4.042 3.960 -0.003 0.000 0.267 43 G HA3 0.084 4.042 3.960 -0.003 0.000 0.267 43 G C 0.619 175.520 174.900 0.001 0.000 0.975 43 G CA 0.802 45.903 45.100 0.001 0.000 0.644 43 G HN 2.220 nan 8.290 nan 0.000 0.537 44 A N -0.461 122.360 122.820 0.002 0.000 2.286 44 A HA 0.790 5.108 4.320 -0.003 0.000 0.286 44 A C 0.250 177.835 177.584 0.001 0.000 1.097 44 A CA -0.297 51.740 52.037 0.001 0.000 0.821 44 A CB 0.615 19.617 19.000 0.003 0.000 1.076 44 A HN 0.726 nan 8.150 nan 0.000 0.490 45 I N 1.379 121.948 120.570 -0.002 0.000 2.354 45 I HA 0.434 4.602 4.170 -0.003 0.000 0.292 45 I C -0.862 175.254 176.117 -0.002 0.000 0.989 45 I CA -0.527 60.772 61.300 -0.003 0.000 1.188 45 I CB 1.712 39.707 38.000 -0.009 0.000 1.342 45 I HN 0.258 nan 8.210 nan 0.000 0.457 46 V N 7.084 127.002 119.914 0.006 0.000 2.709 46 V HA 0.368 4.486 4.120 -0.003 0.000 0.308 46 V C -0.121 175.989 176.094 0.027 0.000 1.062 46 V CA -0.685 61.623 62.300 0.014 0.000 0.901 46 V CB 2.392 34.231 31.823 0.027 0.000 1.003 46 V HN 0.479 nan 8.190 nan 0.000 0.425 47 L N 4.775 126.009 121.223 0.020 0.000 2.325 47 L HA 0.364 4.702 4.340 -0.003 0.000 0.284 47 L C -0.353 176.657 176.870 0.233 0.000 1.089 47 L CA -0.244 54.636 54.840 0.067 0.000 0.836 47 L CB 1.088 43.063 42.059 -0.141 0.000 1.184 47 L HN 0.390 nan 8.230 nan 0.000 0.444 48 V N 6.314 126.357 119.914 0.215 0.000 2.406 48 V HA 0.278 4.396 4.120 -0.003 0.000 0.272 48 V C -1.794 174.349 176.094 0.081 0.000 1.043 48 V CA -1.637 60.753 62.300 0.150 0.000 0.915 48 V CB 1.133 32.991 31.823 0.058 0.000 0.988 48 V HN 0.582 nan 8.190 nan 0.000 0.466 49 P HA 0.180 nan 4.420 nan 0.000 0.275 49 P C 0.165 177.288 177.300 -0.294 0.000 1.228 49 P CA 0.036 62.840 63.100 -0.494 0.000 0.786 49 P CB 1.475 33.090 31.700 -0.141 0.000 0.927 50 T N 0.539 114.918 114.554 -0.291 0.000 2.959 50 T HA 0.278 4.626 4.350 -0.003 0.000 0.254 50 T C 1.305 175.878 174.700 -0.212 0.000 1.003 50 T CA 0.720 62.704 62.100 -0.194 0.000 0.950 50 T CB -0.450 68.323 68.868 -0.159 0.000 1.090 50 T HN 0.684 nan 8.240 nan 0.000 0.503 51 G N 1.536 110.233 108.800 -0.172 0.000 2.184 51 G HA2 -0.245 3.713 3.960 -0.003 0.000 0.264 51 G HA3 -0.245 3.713 3.960 -0.003 0.000 0.264 51 G C 0.298 175.071 174.900 -0.211 0.000 0.975 51 G CA 0.615 45.397 45.100 -0.531 0.000 0.642 51 G HN 1.100 nan 8.290 nan 0.000 0.536 52 V N -2.676 117.223 119.914 -0.025 0.000 3.001 52 V HA 0.966 5.084 4.120 -0.003 0.000 0.314 52 V C -0.175 176.060 176.094 0.235 0.000 1.099 52 V CA -0.611 61.750 62.300 0.102 0.000 0.989 52 V CB 1.995 33.880 31.823 0.104 0.000 1.040 52 V HN 0.769 nan 8.190 nan 0.000 0.434 53 K N 2.126 122.705 120.400 0.298 0.000 2.350 53 K HA 0.974 5.292 4.320 -0.003 0.000 0.241 53 K C -0.790 176.065 176.600 0.425 0.000 0.994 53 K CA -0.673 55.833 56.287 0.364 0.000 0.839 53 K CB 2.506 35.194 32.500 0.313 0.000 1.244 53 K HN 1.306 nan 8.250 nan 0.000 0.443 54 A N 1.304 124.331 122.820 0.345 0.000 2.374 54 A HA 0.575 4.894 4.320 -0.003 0.000 0.305 54 A C -1.418 176.095 177.584 -0.117 0.000 1.053 54 A CA -0.855 51.178 52.037 -0.007 0.000 0.726 54 A CB 0.519 19.415 19.000 -0.174 0.000 1.229 54 A HN 0.765 nan 8.150 nan 0.000 0.431 58 V N -0.972 118.934 119.914 -0.013 0.000 2.763 58 V HA 0.549 4.667 4.120 -0.003 0.000 0.306 58 V C 1.039 177.057 176.094 -0.127 0.000 1.059 58 V CA 1.281 63.569 62.300 -0.020 0.000 1.138 58 V CB 0.140 31.951 31.823 -0.021 0.000 0.940 58 V HN 1.189 nan 8.190 nan 0.000 0.489 59 G N 2.380 111.023 108.800 -0.262 0.000 2.143 59 G HA2 -0.200 3.759 3.960 -0.003 0.000 0.249 59 G HA3 -0.200 3.759 3.960 -0.003 0.000 0.249 59 G C -0.093 174.454 174.900 -0.588 0.000 0.981 59 G CA 0.425 45.053 45.100 -0.787 0.000 0.665 59 G HN 0.993 nan 8.290 nan 0.000 0.528 60 E N -1.016 119.151 120.200 -0.056 0.000 2.244 60 E HA 0.716 5.064 4.350 -0.003 0.000 0.266 60 E C -0.726 176.064 176.600 0.318 0.000 0.914 60 E CA -0.822 55.660 56.400 0.136 0.000 0.794 60 E CB 3.091 32.831 29.700 0.067 0.000 1.210 60 E HN 0.368 nan 8.360 nan 0.000 0.414 61 V N 2.539 122.544 119.914 0.151 0.000 2.962 61 V HA 0.498 4.617 4.120 -0.003 0.000 0.313 61 V C -1.819 174.075 176.094 -0.334 0.000 1.099 61 V CA -0.880 61.337 62.300 -0.137 0.000 0.971 61 V CB 2.061 33.663 31.823 -0.369 0.000 1.028 61 V HN 0.495 nan 8.190 nan 0.000 0.430 62 L N 5.796 126.752 121.223 -0.446 0.000 2.305 62 L HA 0.661 4.999 4.340 -0.003 0.000 0.284 62 L C -1.562 174.999 176.870 -0.515 0.000 1.013 62 L CA -0.020 54.463 54.840 -0.596 0.000 0.819 62 L CB 1.274 42.938 42.059 -0.660 0.000 1.227 62 L HN 0.636 nan 8.230 nan 0.000 0.417 63 Y N 5.119 125.230 120.300 -0.316 0.000 2.361 63 Y HA 0.570 5.119 4.550 -0.002 0.000 0.332 63 Y C -0.286 175.266 175.900 -0.579 0.000 1.101 63 Y CA -0.881 56.933 58.100 -0.476 0.000 1.137 63 Y CB 1.517 39.604 38.460 -0.620 0.000 1.207 63 Y HN 0.422 nan 8.280 nan 0.000 0.463 64 L N 4.660 125.649 121.223 -0.390 0.000 2.287 64 L HA 0.491 4.829 4.340 -0.003 0.000 0.287 64 L C -1.131 175.472 176.870 -0.446 0.000 1.022 64 L CA -0.475 54.181 54.840 -0.306 0.000 0.814 64 L CB 0.608 42.582 42.059 -0.143 0.000 1.217 64 L HN 0.429 nan 8.230 nan 0.000 0.420 65 F N 0.306 120.277 119.950 0.036 0.000 2.507 65 F HA 0.356 4.882 4.527 -0.002 0.000 0.327 65 F C 0.684 176.488 175.800 0.005 0.000 1.068 65 F CA -0.864 57.142 58.000 0.011 0.000 0.965 65 F CB 0.993 39.998 39.000 0.009 0.000 1.192 65 F HN 0.377 nan 8.300 nan 0.000 0.476 66 D N 1.284 121.805 120.400 0.202 0.000 2.400 66 D HA 0.072 4.710 4.640 -0.003 0.000 0.238 66 D C 0.062 176.420 176.300 0.098 0.000 1.157 66 D CA 0.122 54.186 54.000 0.107 0.000 0.889 66 D CB 0.655 41.501 40.800 0.076 0.000 1.199 66 D HN 0.384 nan 8.370 nan 0.000 0.436 67 R N 1.035 121.571 120.500 0.059 0.000 2.441 67 R HA 0.068 4.406 4.340 -0.003 0.000 0.284 67 R C 1.396 177.711 176.300 0.024 0.000 1.070 67 R CA -0.306 55.817 56.100 0.039 0.000 1.047 67 R CB 0.889 31.204 30.300 0.025 0.000 1.016 67 R HN 0.382 nan 8.270 nan 0.000 0.477 68 S N 1.405 117.113 115.700 0.013 0.000 2.374 68 S HA -0.183 4.285 4.470 -0.003 0.000 0.227 68 S C 1.753 176.355 174.600 0.003 0.000 1.037 68 S CA 2.145 60.346 58.200 0.002 0.000 1.024 68 S CB -0.061 63.134 63.200 -0.007 0.000 0.861 68 S HN 0.768 nan 8.310 nan 0.000 0.456 69 S N 0.808 116.510 115.700 0.004 0.000 2.522 69 S HA 0.088 4.556 4.470 -0.003 0.000 0.227 69 S C 1.601 176.204 174.600 0.005 0.000 0.986 69 S CA 0.431 58.633 58.200 0.003 0.000 0.929 69 S CB -0.541 62.660 63.200 0.002 0.000 0.769 69 S HN 0.500 nan 8.310 nan 0.000 0.529 70 N N 3.380 122.085 118.700 0.009 0.000 2.043 70 N HA -0.003 4.735 4.740 -0.003 0.000 0.193 70 N C -1.042 174.472 175.510 0.007 0.000 1.037 70 N CA 1.624 54.680 53.050 0.009 0.000 0.851 70 N CB -1.590 36.906 38.487 0.014 0.000 1.027 70 N HN 0.382 nan 8.380 nan 0.000 0.422 71 P HA -0.050 nan 4.420 nan 0.000 0.215 71 P C 1.254 178.556 177.300 0.003 0.000 1.157 71 P CA 1.571 64.674 63.100 0.005 0.000 0.856 71 P CB -0.039 31.663 31.700 0.005 0.000 0.786 72 R N -0.603 119.898 120.500 0.002 0.000 2.200 72 R HA 0.119 4.457 4.340 -0.003 0.000 0.208 72 R C 1.653 177.953 176.300 0.001 0.000 1.033 72 R CA 0.949 57.049 56.100 0.000 0.000 1.000 72 R CB -0.445 29.855 30.300 -0.001 0.000 0.906 72 R HN 0.044 nan 8.270 nan 0.000 0.462 73 K N 0.914 121.315 120.400 0.002 0.000 2.244 73 K HA 0.119 4.437 4.320 -0.003 0.000 0.200 73 K C 1.365 177.966 176.600 0.002 0.000 1.052 73 K CA 0.767 57.055 56.287 0.002 0.000 0.980 73 K CB 0.403 32.904 32.500 0.001 0.000 0.838 73 K HN 0.187 nan 8.250 nan 0.000 0.481 74 K N -0.387 120.015 120.400 0.004 0.000 2.360 74 K HA 0.119 4.437 4.320 -0.003 0.000 0.196 74 K C 0.592 177.195 176.600 0.005 0.000 1.049 74 K CA 0.539 56.829 56.287 0.004 0.000 1.049 74 K CB 1.002 33.505 32.500 0.005 0.000 0.881 74 K HN 0.265 nan 8.250 nan 0.000 0.542 75 G N 2.095 110.897 108.800 0.004 0.000 2.147 75 G HA2 -0.249 3.709 3.960 -0.003 0.000 0.244 75 G HA3 -0.249 3.709 3.960 -0.003 0.000 0.244 75 G C -0.139 174.764 174.900 0.005 0.000 1.005 75 G CA 0.081 45.183 45.100 0.004 0.000 0.713 75 G HN 0.123 nan 8.290 nan 0.000 0.515 76 L N -0.196 121.031 121.223 0.007 0.000 2.342 76 L HA 0.848 5.186 4.340 -0.003 0.000 0.271 76 L C 0.478 177.354 176.870 0.010 0.000 1.008 76 L CA -1.436 53.409 54.840 0.008 0.000 0.818 76 L CB 2.140 44.205 42.059 0.010 0.000 1.296 76 L HN 0.280 nan 8.230 nan 0.000 0.427 77 V N 0.378 120.298 119.914 0.010 0.000 2.962 77 V HA 0.498 4.616 4.120 -0.003 0.000 0.313 77 V C -0.674 175.428 176.094 0.012 0.000 1.099 77 V CA -1.050 61.257 62.300 0.012 0.000 0.971 77 V CB 2.148 33.977 31.823 0.009 0.000 1.028 77 V HN 0.574 nan 8.190 nan 0.000 0.430 78 L N 3.446 124.679 121.223 0.017 0.000 2.407 78 L HA 0.375 4.713 4.340 -0.003 0.000 0.282 78 L C 0.909 177.783 176.870 0.006 0.000 1.110 78 L CA 0.332 55.180 54.840 0.013 0.000 0.863 78 L CB 0.394 42.465 42.059 0.020 0.000 1.207 78 L HN 0.816 nan 8.230 nan 0.000 0.454 79 I N 3.899 124.469 120.570 0.000 0.000 2.546 79 I HA -0.150 4.019 4.170 -0.003 0.000 0.255 79 I C 1.683 177.795 176.117 -0.009 0.000 1.163 79 I CA 1.430 62.728 61.300 -0.004 0.000 1.457 79 I CB -0.368 37.629 38.000 -0.005 0.000 1.092 79 I HN 0.931 nan 8.210 nan 0.000 0.434 80 N N -1.742 116.949 118.700 -0.014 0.000 2.314 80 N HA 0.054 4.793 4.740 -0.003 0.000 0.200 80 N C 0.900 176.397 175.510 -0.021 0.000 1.135 80 N CA 0.662 53.698 53.050 -0.022 0.000 0.835 80 N CB 0.357 38.825 38.487 -0.033 0.000 0.989 80 N HN 0.083 nan 8.380 nan 0.000 0.478 81 S N -1.603 114.092 115.700 -0.008 0.000 1.619 81 S HA -0.186 4.283 4.470 -0.003 0.000 0.235 81 S C -0.017 174.591 174.600 0.013 0.000 0.805 81 S CA 1.431 59.636 58.200 0.009 0.000 1.403 81 S CB -0.882 62.321 63.200 0.005 0.000 1.782 81 S HN 0.287 nan 8.310 nan 0.000 0.524 82 V N 1.420 121.310 119.914 -0.040 0.000 2.668 82 V HA 0.686 4.804 4.120 -0.003 0.000 0.304 82 V C 0.297 176.314 176.094 -0.128 0.000 1.071 82 V CA -0.215 62.008 62.300 -0.130 0.000 0.894 82 V CB 1.577 33.290 31.823 -0.184 0.000 1.008 82 V HN 0.650 nan 8.190 nan 0.000 0.425 83 G N 2.809 111.516 108.800 -0.155 0.000 2.353 83 G HA2 0.519 4.477 3.960 -0.003 0.000 0.284 83 G HA3 0.519 4.477 3.960 -0.003 0.000 0.284 83 G C -0.670 174.176 174.900 -0.090 0.000 1.172 83 G CA -0.274 44.758 45.100 -0.114 0.000 0.854 83 G HN 0.584 nan 8.290 nan 0.000 0.485 84 V N 4.863 124.732 119.914 -0.076 0.000 2.293 84 V HA 0.218 4.336 4.120 -0.003 0.000 0.275 84 V C -0.364 175.634 176.094 -0.160 0.000 1.021 84 V CA -0.818 61.453 62.300 -0.049 0.000 0.815 84 V CB 1.002 32.822 31.823 -0.005 0.000 1.025 84 V HN 0.530 nan 8.190 nan 0.000 0.448 85 I N 4.140 124.595 120.570 -0.191 0.000 2.306 85 I HA 0.384 4.552 4.170 -0.003 0.000 0.288 85 I C 0.334 176.369 176.117 -0.137 0.000 1.036 85 I CA -0.395 60.795 61.300 -0.182 0.000 1.221 85 I CB 1.012 38.939 38.000 -0.122 0.000 1.385 85 I HN 0.487 nan 8.210 nan 0.000 0.472 86 D N 4.449 124.795 120.400 -0.091 0.000 2.339 86 D HA 0.154 4.792 4.640 -0.003 0.000 0.245 86 D C 1.352 177.705 176.300 0.088 0.000 1.115 86 D CA -0.125 53.857 54.000 -0.030 0.000 0.917 86 D CB 1.652 42.439 40.800 -0.022 0.000 1.192 86 D HN 0.670 nan 8.370 nan 0.000 0.428 87 G N 0.732 109.593 108.800 0.101 0.000 2.470 87 G HA2 -0.226 3.733 3.960 -0.003 0.000 0.220 87 G HA3 -0.226 3.733 3.960 -0.003 0.000 0.220 87 G C 0.779 175.789 174.900 0.184 0.000 1.121 87 G CA 0.510 45.691 45.100 0.135 0.000 0.766 87 G HN 0.499 nan 8.290 nan 0.000 0.553 88 D N -1.253 119.255 120.400 0.180 0.000 2.328 88 D HA 0.015 4.653 4.640 -0.003 0.000 0.221 88 D C 1.504 177.943 176.300 0.232 0.000 1.072 88 D CA -0.499 53.614 54.000 0.188 0.000 0.850 88 D CB -0.372 40.510 40.800 0.136 0.000 0.922 88 D HN 0.314 nan 8.370 nan 0.000 0.516 89 Y N 0.950 121.322 120.300 0.121 0.000 2.263 89 Y HA 0.005 4.553 4.550 -0.003 0.000 0.292 89 Y C 0.174 176.174 175.900 0.166 0.000 1.130 89 Y CA -0.070 58.100 58.100 0.118 0.000 1.179 89 Y CB -0.551 37.968 38.460 0.098 0.000 0.998 89 Y HN -0.009 nan 8.280 nan 0.000 0.532 90 Y N 3.415 123.764 120.300 0.082 0.000 2.881 90 Y HA -0.074 4.474 4.550 -0.003 0.000 0.335 90 Y C 0.798 176.685 175.900 -0.023 0.000 1.263 90 Y CA 0.484 58.601 58.100 0.028 0.000 1.572 90 Y CB -0.368 38.158 38.460 0.110 0.000 1.237 90 Y HN 0.405 nan 8.280 nan 0.000 0.568 91 N N 1.832 120.239 118.700 -0.488 0.000 2.741 91 N HA -0.328 4.410 4.740 -0.003 0.000 0.251 91 N C -0.630 174.744 175.510 -0.226 0.000 1.112 91 N CA 1.181 53.960 53.050 -0.451 0.000 0.750 91 N CB -1.631 36.484 38.487 -0.621 0.000 1.119 91 N HN 0.893 nan 8.380 nan 0.000 0.561 92 N N -0.010 118.574 118.700 -0.194 0.000 2.416 92 N HA 0.066 4.804 4.740 -0.003 0.000 0.246 92 N C -1.873 173.577 175.510 -0.100 0.000 1.260 92 N CA -0.713 52.267 53.050 -0.117 0.000 0.897 92 N CB 1.035 39.458 38.487 -0.107 0.000 1.110 92 N HN -0.082 nan 8.380 nan 0.000 0.439 93 P HA 0.010 nan 4.420 nan 0.000 0.233 93 P C 0.347 177.630 177.300 -0.028 0.000 1.167 93 P CA 0.772 63.847 63.100 -0.041 0.000 0.770 93 P CB 0.194 31.880 31.700 -0.023 0.000 0.837 94 N N 0.360 119.046 118.700 -0.022 0.000 2.278 94 N HA -0.038 4.700 4.740 -0.003 0.000 0.181 94 N C 0.956 176.476 175.510 0.016 0.000 1.023 94 N CA 1.193 54.245 53.050 0.003 0.000 0.862 94 N CB -0.413 38.087 38.487 0.022 0.000 1.003 94 N HN 0.278 nan 8.380 nan 0.000 0.431 95 N N -0.733 117.966 118.700 -0.002 0.000 2.217 95 N HA 0.052 4.790 4.740 -0.003 0.000 0.239 95 N C -0.260 175.254 175.510 0.007 0.000 1.330 95 N CA 0.067 53.153 53.050 0.060 0.000 0.838 95 N CB 0.116 38.709 38.487 0.177 0.000 1.287 95 N HN 0.115 nan 8.380 nan 0.000 0.498 96 E N -0.477 119.666 120.200 -0.096 0.000 3.801 96 E HA -0.205 4.143 4.350 -0.003 0.000 0.319 96 E C 0.550 177.017 176.600 -0.221 0.000 0.784 96 E CA 0.958 57.269 56.400 -0.148 0.000 1.183 96 E CB -1.474 28.171 29.700 -0.092 0.000 1.601 96 E HN 0.780 nan 8.360 nan 0.000 0.441 97 G N 0.259 108.827 108.800 -0.388 0.000 2.132 97 G HA2 -0.369 3.590 3.960 -0.003 0.000 0.234 97 G HA3 -0.369 3.590 3.960 -0.003 0.000 0.234 97 G C -0.130 174.704 174.900 -0.109 0.000 0.989 97 G CA 0.463 45.165 45.100 -0.663 0.000 0.676 97 G HN 0.695 nan 8.290 nan 0.000 0.522 98 H N 0.034 119.073 119.070 -0.052 0.000 3.107 98 H HA 0.306 4.861 4.556 -0.003 0.000 0.301 98 H C 0.680 176.162 175.328 0.256 0.000 0.981 98 H CA -0.311 55.788 56.048 0.086 0.000 1.443 98 H CB 0.209 30.028 29.762 0.096 0.000 1.479 98 H HN 0.296 nan 8.280 nan 0.000 0.564 99 I N 6.671 127.421 120.570 0.299 0.000 2.371 99 I HA 0.026 4.194 4.170 -0.003 0.000 0.290 99 I C -0.500 175.487 176.117 -0.217 0.000 1.028 99 I CA 0.079 61.487 61.300 0.181 0.000 1.345 99 I CB 0.337 38.446 38.000 0.180 0.000 1.407 99 I HN 0.411 nan 8.210 nan 0.000 0.501 100 F N 4.450 124.346 119.950 -0.090 0.000 2.492 100 F HA 0.644 5.169 4.527 -0.004 0.000 0.327 100 F C 0.411 176.164 175.800 -0.078 0.000 1.079 100 F CA -0.711 57.207 58.000 -0.137 0.000 0.967 100 F CB 1.678 40.591 39.000 -0.144 0.000 1.169 100 F HN 0.371 nan 8.300 nan 0.000 0.472 101 A N 3.176 126.059 122.820 0.105 0.000 2.249 101 A HA 0.470 4.788 4.320 -0.003 0.000 0.314 101 A C -0.292 177.330 177.584 0.063 0.000 1.290 101 A CA -0.509 51.560 52.037 0.053 0.000 0.893 101 A CB 0.681 19.691 19.000 0.016 0.000 1.165 101 A HN 0.818 nan 8.150 nan 0.000 0.530 108 D N -0.438 119.963 120.400 0.002 0.000 2.368 108 D HA 0.208 4.846 4.640 -0.003 0.000 0.218 108 D C 0.120 176.422 176.300 0.003 0.000 1.112 108 D CA -0.011 53.991 54.000 0.002 0.000 0.834 108 D CB 0.220 41.021 40.800 0.002 0.000 0.953 108 D HN 0.536 nan 8.370 nan 0.000 0.505 109 Q N -0.040 119.762 119.800 0.004 0.000 2.394 109 Q HA 0.325 4.663 4.340 -0.003 0.000 0.273 109 Q C -0.462 175.541 176.000 0.006 0.000 1.089 109 Q CA -0.565 55.240 55.803 0.004 0.000 0.812 109 Q CB 1.964 30.705 28.738 0.004 0.000 1.353 109 Q HN -0.038 nan 8.270 nan 0.000 0.438 110 T N 1.184 115.742 114.554 0.006 0.000 2.934 110 T HA 0.156 4.504 4.350 -0.003 0.000 0.306 110 T C 0.111 174.816 174.700 0.008 0.000 1.042 110 T CA 0.083 62.188 62.100 0.008 0.000 1.145 110 T CB 0.201 69.074 68.868 0.009 0.000 0.982 110 T HN 0.210 nan 8.240 nan 0.000 0.544 111 V N 4.578 124.497 119.914 0.009 0.000 2.513 111 V HA 0.418 4.536 4.120 -0.003 0.000 0.299 111 V C 0.024 176.125 176.094 0.012 0.000 1.035 111 V CA -0.718 61.588 62.300 0.010 0.000 0.889 111 V CB 1.961 33.789 31.823 0.009 0.000 0.988 111 V HN 0.656 nan 8.190 nan 0.000 0.440 112 V N 6.223 126.144 119.914 0.012 0.000 2.417 112 V HA 0.447 4.565 4.120 -0.003 0.000 0.291 112 V C -0.190 175.911 176.094 0.013 0.000 1.024 112 V CA -0.508 61.800 62.300 0.014 0.000 0.861 112 V CB 1.642 33.473 31.823 0.014 0.000 0.985 112 V HN 0.619 nan 8.190 nan 0.000 0.436 113 L N 5.050 126.282 121.223 0.014 0.000 2.264 113 L HA 0.474 4.812 4.340 -0.003 0.000 0.289 113 L C 0.351 177.227 176.870 0.011 0.000 1.044 113 L CA -0.466 54.381 54.840 0.010 0.000 0.807 113 L CB 1.038 43.103 42.059 0.010 0.000 1.192 113 L HN 0.573 nan 8.230 nan 0.000 0.425 114 E N 2.368 122.572 120.200 0.008 0.000 2.373 114 E HA 0.293 4.642 4.350 -0.003 0.000 0.263 114 E C 0.021 176.623 176.600 0.003 0.000 1.073 114 E CA -0.412 55.993 56.400 0.009 0.000 0.894 114 E CB 1.319 31.024 29.700 0.007 0.000 1.008 114 E HN 0.602 nan 8.360 nan 0.000 0.420 115 A N 0.989 123.814 122.820 0.008 0.000 2.565 115 A HA 0.350 4.668 4.320 -0.003 0.000 0.237 115 A C 1.310 178.888 177.584 -0.010 0.000 1.053 115 A CA 0.964 53.000 52.037 -0.001 0.000 0.755 115 A CB -0.474 18.536 19.000 0.017 0.000 0.980 115 A HN 0.806 nan 8.150 nan 0.000 0.506 116 G N 1.422 110.205 108.800 -0.028 0.000 2.217 116 G HA2 -0.207 3.752 3.960 -0.003 0.000 0.246 116 G HA3 -0.207 3.752 3.960 -0.003 0.000 0.246 116 G C 0.111 174.995 174.900 -0.027 0.000 0.990 116 G CA 0.397 45.480 45.100 -0.028 0.000 0.627 116 G HN 0.886 nan 8.290 nan 0.000 0.522 117 E N 1.104 121.290 120.200 -0.022 0.000 2.360 117 E HA 0.355 4.703 4.350 -0.003 0.000 0.269 117 E C 0.674 177.258 176.600 -0.025 0.000 1.022 117 E CA -0.370 56.020 56.400 -0.018 0.000 0.887 117 E CB 0.505 30.199 29.700 -0.011 0.000 0.990 117 E HN 0.362 nan 8.360 nan 0.000 0.426 118 R N 1.660 122.147 120.500 -0.021 0.000 2.491 118 R HA 0.080 4.418 4.340 -0.003 0.000 0.283 118 R C 0.457 176.747 176.300 -0.016 0.000 1.072 118 R CA -0.155 55.931 56.100 -0.024 0.000 1.048 118 R CB 1.019 31.309 30.300 -0.017 0.000 0.983 118 R HN 0.353 nan 8.270 nan 0.000 0.450 119 V N 3.250 123.153 119.914 -0.019 0.000 3.159 119 V HA 0.123 4.242 4.120 -0.003 0.000 0.234 119 V C -0.202 175.893 176.094 0.003 0.000 1.313 119 V CA 0.603 62.897 62.300 -0.009 0.000 1.271 119 V CB 1.415 33.228 31.823 -0.017 0.000 1.053 119 V HN 0.530 nan 8.190 nan 0.000 0.476 120 V N 0.129 120.043 119.914 0.000 0.000 3.159 120 V HA 0.667 4.785 4.120 -0.003 0.000 0.308 120 V C -1.334 174.783 176.094 0.039 0.000 1.190 120 V CA -0.686 61.629 62.300 0.025 0.000 1.037 120 V CB 1.680 33.510 31.823 0.013 0.000 1.060 120 V HN 0.576 nan 8.190 nan 0.000 0.437 121 Q N 1.295 121.151 119.800 0.094 0.000 2.312 121 Q HA 0.790 5.129 4.340 -0.003 0.000 0.263 121 Q C -0.251 175.849 176.000 0.166 0.000 0.995 121 Q CA -0.496 55.384 55.803 0.129 0.000 0.853 121 Q CB 2.195 31.024 28.738 0.151 0.000 1.300 121 Q HN 1.241 nan 8.270 nan 0.000 0.448 122 G N 1.352 110.261 108.800 0.183 0.000 2.372 122 G HA2 0.535 4.493 3.960 -0.003 0.000 0.323 122 G HA3 0.535 4.493 3.960 -0.003 0.000 0.323 122 G C -1.004 174.043 174.900 0.244 0.000 1.152 122 G CA -0.573 44.615 45.100 0.148 0.000 0.906 122 G HN 0.445 nan 8.290 nan 0.000 0.460 123 V N 2.488 122.494 119.914 0.154 0.000 2.487 123 V HA 0.500 4.618 4.120 -0.003 0.000 0.298 123 V C -0.546 175.574 176.094 0.044 0.000 1.028 123 V CA -0.686 61.771 62.300 0.261 0.000 0.860 123 V CB 1.108 33.196 31.823 0.441 0.000 0.991 123 V HN 0.631 nan 8.190 nan 0.000 0.427 127 F N -0.044 119.919 119.950 0.022 0.000 2.640 127 F HA 0.862 5.387 4.527 -0.003 0.000 0.324 127 F C -1.621 174.197 175.800 0.029 0.000 1.077 127 F CA -1.156 56.865 58.000 0.036 0.000 0.965 127 F CB 1.303 40.319 39.000 0.028 0.000 1.351 127 F HN 0.155 nan 8.300 nan 0.000 0.487 128 L N 2.121 123.496 121.223 0.254 0.000 2.354 128 L HA 0.602 4.941 4.340 -0.003 0.000 0.264 128 L C -0.923 176.072 176.870 0.208 0.000 1.008 128 L CA -0.996 53.906 54.840 0.104 0.000 0.819 128 L CB 2.220 44.330 42.059 0.085 0.000 1.339 128 L HN 0.620 nan 8.230 nan 0.000 0.420 129 L N 2.575 123.864 121.223 0.110 0.000 2.334 129 L HA 0.552 4.890 4.340 -0.003 0.000 0.275 129 L C 0.130 177.050 176.870 0.083 0.000 1.036 129 L CA -0.841 54.075 54.840 0.127 0.000 0.807 129 L CB 1.860 43.971 42.059 0.088 0.000 1.231 129 L HN 0.527 nan 8.230 nan 0.000 0.438 130 I N -2.129 118.488 120.570 0.079 0.000 3.004 130 I HA 0.196 4.364 4.170 -0.003 0.000 0.287 130 I C -0.239 175.903 176.117 0.041 0.000 1.144 130 I CA -0.668 60.664 61.300 0.054 0.000 1.353 130 I CB 0.393 38.422 38.000 0.047 0.000 1.417 130 I HN 0.434 nan 8.210 nan 0.000 0.602 131 D N 3.770 124.189 120.400 0.032 0.000 2.533 131 D HA 0.341 4.979 4.640 -0.003 0.000 0.236 131 D C 0.694 177.009 176.300 0.025 0.000 1.137 131 D CA 1.687 55.702 54.000 0.025 0.000 0.867 131 D CB 0.439 41.251 40.800 0.020 0.000 1.170 131 D HN 1.094 nan 8.370 nan 0.000 0.474 132 G N 0.000 108.813 108.800 0.022 0.000 5.446 132 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 132 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 132 G CA 0.000 45.113 45.100 0.021 0.000 0.502 132 G HN 0.000 nan 8.290 nan 0.000 0.925