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 1m5q_1_1 DATA FIRST_RESID 12 DATA SEQUENCE FVAELNNLLG REVQVVLSNG EVYKGVLHAV DNQLNIVLAN ASNKAGEKFN DATA SEQUENCE RVFIXYRYIV HIDSTERRID XREFAKQAEK IFPGXVKYIE ETNVVLIGDK DATA SEQUENCE VRVSEIGVEG VGPVAERAKR LFEEFLK 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 12 F HA 0.000 nan 4.527 nan 0.000 0.279 12 F C 0.000 175.799 175.800 -0.001 0.000 0.967 12 F CA 0.000 58.000 58.000 -0.000 0.000 1.383 12 F CB 0.000 39.006 39.000 0.009 0.000 1.145 13 V N 0.948 120.922 119.914 0.099 0.000 2.287 13 V HA -0.333 3.785 4.120 -0.003 0.000 0.248 13 V C 2.643 178.787 176.094 0.083 0.000 1.053 13 V CA 2.760 65.107 62.300 0.078 0.000 1.027 13 V CB -0.669 31.153 31.823 -0.001 0.000 0.646 13 V HN 0.702 nan 8.190 nan 0.000 0.447 14 A N -0.008 122.852 122.820 0.067 0.000 1.898 14 A HA -0.201 4.118 4.320 -0.003 0.000 0.216 14 A C 2.100 179.720 177.584 0.061 0.000 1.181 14 A CA 1.830 53.897 52.037 0.050 0.000 0.620 14 A CB -0.458 18.563 19.000 0.034 0.000 0.819 14 A HN 0.584 nan 8.150 nan 0.000 0.442 15 E N 0.354 120.608 120.200 0.090 0.000 2.106 15 E HA -0.075 4.273 4.350 -0.003 0.000 0.192 15 E C 1.847 178.479 176.600 0.054 0.000 0.984 15 E CA 0.899 57.339 56.400 0.066 0.000 0.806 15 E CB -0.368 29.373 29.700 0.069 0.000 0.750 15 E HN 0.610 nan 8.360 nan 0.000 0.458 16 L N 0.607 121.881 121.223 0.086 0.000 2.056 16 L HA -0.162 4.176 4.340 -0.003 0.000 0.207 16 L C 1.881 178.778 176.870 0.045 0.000 1.078 16 L CA 1.076 55.954 54.840 0.063 0.000 0.749 16 L CB -0.372 41.752 42.059 0.109 0.000 0.901 16 L HN 0.149 nan 8.230 nan 0.000 0.433 17 N N 0.196 118.923 118.700 0.045 0.000 2.149 17 N HA -0.184 4.554 4.740 -0.003 0.000 0.188 17 N C 1.330 176.849 175.510 0.015 0.000 1.019 17 N CA 1.037 54.101 53.050 0.024 0.000 0.857 17 N CB -0.124 38.374 38.487 0.019 0.000 0.997 17 N HN 0.245 nan 8.380 nan 0.000 0.426 18 N N 0.097 118.808 118.700 0.019 0.000 2.571 18 N HA 0.002 4.740 4.740 -0.003 0.000 0.189 18 N C 0.281 175.799 175.510 0.014 0.000 1.154 18 N CA 0.440 53.497 53.050 0.012 0.000 0.907 18 N CB 0.170 38.663 38.487 0.011 0.000 0.977 18 N HN 0.371 nan 8.380 nan 0.000 0.449 19 L N 0.343 121.576 121.223 0.016 0.000 2.857 19 L HA 0.286 4.624 4.340 -0.003 0.000 0.249 19 L C 0.180 177.062 176.870 0.019 0.000 1.172 19 L CA -0.190 54.661 54.840 0.019 0.000 0.980 19 L CB 0.251 42.320 42.059 0.017 0.000 1.299 19 L HN -0.050 nan 8.230 nan 0.000 0.535 20 L N 0.874 122.103 121.223 0.010 0.000 2.559 20 L HA 0.014 4.352 4.340 -0.003 0.000 0.282 20 L C 1.524 178.402 176.870 0.014 0.000 1.232 20 L CA 1.148 55.989 54.840 0.001 0.000 0.885 20 L CB 0.124 42.172 42.059 -0.018 0.000 1.131 20 L HN 0.473 nan 8.230 nan 0.000 0.498 21 G N 1.989 110.804 108.800 0.024 0.000 2.205 21 G HA2 -0.231 3.727 3.960 -0.003 0.000 0.261 21 G HA3 -0.231 3.727 3.960 -0.003 0.000 0.261 21 G C 0.438 175.363 174.900 0.042 0.000 0.980 21 G CA -0.249 44.874 45.100 0.039 0.000 0.632 21 G HN 0.497 nan 8.290 nan 0.000 0.533 22 R N 0.623 121.145 120.500 0.038 0.000 2.532 22 R HA 0.576 4.914 4.340 -0.003 0.000 0.272 22 R C 0.064 176.387 176.300 0.039 0.000 1.032 22 R CA -0.870 55.254 56.100 0.039 0.000 1.089 22 R CB 0.724 31.046 30.300 0.038 0.000 1.098 22 R HN 0.368 nan 8.270 nan 0.000 0.526 23 E N 1.060 121.282 120.200 0.038 0.000 2.259 23 E HA 0.244 4.593 4.350 -0.003 0.000 0.281 23 E C -0.675 175.945 176.600 0.033 0.000 1.037 23 E CA -0.379 56.043 56.400 0.037 0.000 0.854 23 E CB 0.710 30.430 29.700 0.035 0.000 1.051 23 E HN 0.403 nan 8.360 nan 0.000 0.409 24 V N 1.286 121.221 119.914 0.035 0.000 3.130 24 V HA 0.564 4.682 4.120 -0.003 0.000 0.310 24 V C -0.990 175.126 176.094 0.037 0.000 1.158 24 V CA -1.106 61.212 62.300 0.030 0.000 1.029 24 V CB 1.753 33.591 31.823 0.025 0.000 1.057 24 V HN 0.724 nan 8.190 nan 0.000 0.436 25 Q N 1.166 120.984 119.800 0.031 0.000 2.333 25 Q HA 0.750 5.088 4.340 -0.003 0.000 0.267 25 Q C -1.954 174.053 176.000 0.011 0.000 1.012 25 Q CA -0.677 55.145 55.803 0.031 0.000 0.824 25 Q CB 2.313 31.067 28.738 0.026 0.000 1.290 25 Q HN 0.807 nan 8.270 nan 0.000 0.449 26 V N 4.375 124.306 119.914 0.027 0.000 2.378 26 V HA 0.356 4.474 4.120 -0.003 0.000 0.288 26 V C -0.381 175.693 176.094 -0.034 0.000 1.016 26 V CA -0.760 61.537 62.300 -0.004 0.000 0.840 26 V CB 1.628 33.482 31.823 0.051 0.000 0.994 26 V HN 0.637 nan 8.190 nan 0.000 0.431 27 V N 6.781 126.569 119.914 -0.210 0.000 2.407 27 V HA 0.451 4.569 4.120 -0.003 0.000 0.278 27 V C 0.050 176.095 176.094 -0.082 0.000 1.037 27 V CA -0.313 61.857 62.300 -0.217 0.000 0.900 27 V CB 1.426 32.916 31.823 -0.555 0.000 0.983 27 V HN 0.616 nan 8.190 nan 0.000 0.459 28 L N 3.751 124.991 121.223 0.027 0.000 2.334 28 L HA 0.426 4.764 4.340 -0.003 0.000 0.272 28 L C 1.394 178.327 176.870 0.106 0.000 1.020 28 L CA -0.444 54.452 54.840 0.093 0.000 0.812 28 L CB 1.982 44.118 42.059 0.128 0.000 1.264 28 L HN 0.749 nan 8.230 nan 0.000 0.439 29 S N -0.542 115.254 115.700 0.159 0.000 2.555 29 S HA -0.115 4.353 4.470 -0.003 0.000 0.230 29 S C 1.079 175.766 174.600 0.145 0.000 0.978 29 S CA 0.680 58.969 58.200 0.149 0.000 0.934 29 S CB -0.522 62.767 63.200 0.148 0.000 0.766 29 S HN 0.843 nan 8.310 nan 0.000 0.533 30 N N 1.115 119.894 118.700 0.132 0.000 2.398 30 N HA 0.208 4.946 4.740 -0.003 0.000 0.188 30 N C 1.253 176.798 175.510 0.059 0.000 1.122 30 N CA 0.721 53.818 53.050 0.079 0.000 0.866 30 N CB -0.362 38.138 38.487 0.022 0.000 0.970 30 N HN 0.579 nan 8.380 nan 0.000 0.462 31 G N -0.415 108.423 108.800 0.063 0.000 2.234 31 G HA2 -0.260 3.699 3.960 -0.003 0.000 0.235 31 G HA3 -0.260 3.699 3.960 -0.003 0.000 0.235 31 G C -0.253 174.664 174.900 0.029 0.000 0.997 31 G CA -0.007 45.118 45.100 0.043 0.000 0.623 31 G HN 0.469 nan 8.290 nan 0.000 0.514 32 E N -0.231 119.997 120.200 0.047 0.000 2.374 32 E HA 0.513 4.861 4.350 -0.003 0.000 0.260 32 E C -0.421 176.188 176.600 0.016 0.000 1.101 32 E CA -0.086 56.329 56.400 0.025 0.000 0.907 32 E CB 1.972 31.756 29.700 0.140 0.000 1.014 32 E HN 0.180 nan 8.360 nan 0.000 0.427 33 V N 2.932 122.783 119.914 -0.105 0.000 2.524 33 V HA 0.223 4.341 4.120 -0.003 0.000 0.297 33 V C -1.418 174.533 176.094 -0.239 0.000 1.035 33 V CA -0.759 61.491 62.300 -0.085 0.000 0.867 33 V CB 0.565 32.343 31.823 -0.075 0.000 1.004 33 V HN 0.553 nan 8.190 nan 0.000 0.426 34 Y N 3.016 123.312 120.300 -0.008 0.000 2.409 34 Y HA 0.626 5.174 4.550 -0.003 0.000 0.339 34 Y C 0.253 176.157 175.900 0.006 0.000 1.033 34 Y CA -0.514 57.592 58.100 0.010 0.000 1.094 34 Y CB 2.014 40.474 38.460 0.000 0.000 1.210 34 Y HN 0.455 nan 8.280 nan 0.000 0.456 35 K N 2.089 122.565 120.400 0.126 0.000 2.397 35 K HA 0.798 5.116 4.320 -0.003 0.000 0.253 35 K C -0.769 175.894 176.600 0.104 0.000 0.932 35 K CA -0.468 55.871 56.287 0.087 0.000 0.795 35 K CB 1.569 34.093 32.500 0.040 0.000 1.159 35 K HN 0.926 nan 8.250 nan 0.000 0.424 36 G N 1.141 109.991 108.800 0.083 0.000 2.488 36 G HA2 0.261 4.219 3.960 -0.003 0.000 0.301 36 G HA3 0.261 4.219 3.960 -0.003 0.000 0.301 36 G C -1.610 173.322 174.900 0.053 0.000 1.339 36 G CA -0.696 44.446 45.100 0.070 0.000 0.803 36 G HN 0.373 nan 8.290 nan 0.000 0.482 37 V N 0.742 120.684 119.914 0.048 0.000 2.614 37 V HA 0.330 4.449 4.120 -0.003 0.000 0.291 37 V C 0.384 176.516 176.094 0.064 0.000 1.049 37 V CA -0.426 61.906 62.300 0.054 0.000 1.038 37 V CB 1.297 33.156 31.823 0.059 0.000 0.980 37 V HN 0.668 nan 8.190 nan 0.000 0.481 38 L N 4.804 126.062 121.223 0.058 0.000 2.418 38 L HA 0.230 4.568 4.340 -0.003 0.000 0.274 38 L C 0.700 177.615 176.870 0.074 0.000 1.135 38 L CA 0.661 55.534 54.840 0.056 0.000 0.870 38 L CB 0.242 42.322 42.059 0.036 0.000 1.154 38 L HN 0.752 nan 8.230 nan 0.000 0.462 39 H N 4.086 123.141 119.070 -0.026 0.000 2.615 39 H HA 0.682 5.236 4.556 -0.003 0.000 0.275 39 H C -0.256 175.064 175.328 -0.013 0.000 0.981 39 H CA 0.556 56.586 56.048 -0.030 0.000 1.252 39 H CB 0.709 30.427 29.762 -0.073 0.000 1.447 39 H HN 0.691 nan 8.280 nan 0.000 0.498 40 A N -0.053 122.751 122.820 -0.027 0.000 2.605 40 A HA 0.580 4.898 4.320 -0.003 0.000 0.294 40 A C -1.863 175.737 177.584 0.027 0.000 1.062 40 A CA -0.264 51.753 52.037 -0.033 0.000 0.682 40 A CB 1.133 20.130 19.000 -0.006 0.000 1.278 40 A HN 0.104 nan 8.150 nan 0.000 0.410 41 V N 1.859 121.790 119.914 0.028 0.000 2.733 41 V HA 0.627 4.745 4.120 -0.003 0.000 0.306 41 V C -1.050 175.069 176.094 0.041 0.000 1.084 41 V CA -0.690 61.640 62.300 0.051 0.000 0.905 41 V CB 1.771 33.627 31.823 0.056 0.000 1.010 41 V HN 1.134 nan 8.190 nan 0.000 0.424 42 D N 2.155 122.582 120.400 0.045 0.000 2.506 42 D HA 0.341 4.979 4.640 -0.003 0.000 0.254 42 D C 0.652 176.948 176.300 -0.007 0.000 1.089 42 D CA -0.832 53.182 54.000 0.023 0.000 1.050 42 D CB 0.657 41.478 40.800 0.035 0.000 1.221 42 D HN 0.154 nan 8.370 nan 0.000 0.589 43 N N -0.480 118.202 118.700 -0.030 0.000 2.205 43 N HA -0.150 4.589 4.740 -0.003 0.000 0.186 43 N C 1.268 176.702 175.510 -0.126 0.000 1.015 43 N CA 1.079 54.089 53.050 -0.066 0.000 0.862 43 N CB -0.240 38.208 38.487 -0.065 0.000 0.986 43 N HN 0.526 nan 8.380 nan 0.000 0.429 44 Q N -0.026 119.685 119.800 -0.149 0.000 2.482 44 Q HA 0.108 4.447 4.340 -0.003 0.000 0.209 44 Q C -0.193 175.619 176.000 -0.314 0.000 0.961 44 Q CA -0.097 55.506 55.803 -0.334 0.000 0.945 44 Q CB 0.331 28.845 28.738 -0.373 0.000 1.012 44 Q HN 0.075 nan 8.270 nan 0.000 0.515 45 L N -0.321 120.844 121.223 -0.098 0.000 4.351 45 L HA -0.232 4.106 4.340 -0.003 0.000 0.410 45 L C -0.700 176.253 176.870 0.138 0.000 1.150 45 L CA 0.779 55.634 54.840 0.025 0.000 0.961 45 L CB -2.803 39.266 42.059 0.016 0.000 2.130 45 L HN 0.306 nan 8.230 nan 0.000 0.787 46 N N -0.292 118.501 118.700 0.156 0.000 2.479 46 N HA 0.546 5.285 4.740 -0.003 0.000 0.257 46 N C 0.196 175.792 175.510 0.143 0.000 1.232 46 N CA 0.080 53.255 53.050 0.208 0.000 0.920 46 N CB 0.727 39.335 38.487 0.202 0.000 1.105 46 N HN 0.277 nan 8.380 nan 0.000 0.444 47 I N 1.138 121.784 120.570 0.126 0.000 2.647 47 I HA 0.318 4.487 4.170 -0.003 0.000 0.295 47 I C -0.946 175.198 176.117 0.045 0.000 1.078 47 I CA -0.931 60.419 61.300 0.085 0.000 1.048 47 I CB 2.137 40.181 38.000 0.073 0.000 1.239 47 I HN 0.129 nan 8.210 nan 0.000 0.421 48 V N 6.483 126.409 119.914 0.020 0.000 2.409 48 V HA 0.466 4.584 4.120 -0.003 0.000 0.291 48 V C -0.132 175.921 176.094 -0.068 0.000 1.020 48 V CA -0.538 61.701 62.300 -0.102 0.000 0.848 48 V CB 1.662 33.445 31.823 -0.067 0.000 0.990 48 V HN 0.447 nan 8.190 nan 0.000 0.430 49 L N 3.890 125.018 121.223 -0.159 0.000 2.331 49 L HA 0.857 5.195 4.340 -0.003 0.000 0.275 49 L C 0.323 177.106 176.870 -0.146 0.000 1.022 49 L CA -0.545 54.248 54.840 -0.079 0.000 0.812 49 L CB 1.897 43.926 42.059 -0.050 0.000 1.257 49 L HN 0.725 nan 8.230 nan 0.000 0.435 50 A N 1.806 124.582 122.820 -0.075 0.000 2.324 50 A HA 0.459 4.778 4.320 -0.003 0.000 0.330 50 A C 0.077 177.639 177.584 -0.035 0.000 1.165 50 A CA -0.553 51.405 52.037 -0.132 0.000 0.813 50 A CB 0.602 19.526 19.000 -0.126 0.000 1.197 50 A HN 0.861 nan 8.150 nan 0.000 0.484 51 N N -0.632 118.053 118.700 -0.024 0.000 2.686 51 N HA -0.189 4.549 4.740 -0.003 0.000 0.261 51 N C 0.093 175.643 175.510 0.066 0.000 1.001 51 N CA 1.139 54.204 53.050 0.025 0.000 0.764 51 N CB -1.009 37.486 38.487 0.012 0.000 0.898 51 N HN 1.105 nan 8.380 nan 0.000 0.544 52 A N 0.078 122.971 122.820 0.122 0.000 2.269 52 A HA 0.808 5.127 4.320 -0.003 0.000 0.319 52 A C 0.613 178.370 177.584 0.289 0.000 1.110 52 A CA 0.153 52.307 52.037 0.195 0.000 0.847 52 A CB 1.228 20.358 19.000 0.216 0.000 1.161 52 A HN 0.558 nan 8.150 nan 0.000 0.497 53 S N 0.106 115.957 115.700 0.251 0.000 2.618 53 S HA 0.721 5.189 4.470 -0.003 0.000 0.277 53 S C -0.896 173.683 174.600 -0.035 0.000 1.138 53 S CA -0.772 57.529 58.200 0.168 0.000 0.844 53 S CB 1.480 64.708 63.200 0.047 0.000 1.127 53 S HN 1.124 nan 8.310 nan 0.000 0.474 54 N N 0.173 118.754 118.700 -0.199 0.000 2.531 54 N HA 0.477 5.215 4.740 -0.003 0.000 0.290 54 N C 0.174 175.551 175.510 -0.222 0.000 1.257 54 N CA -1.093 51.656 53.050 -0.502 0.000 0.863 54 N CB 0.284 38.297 38.487 -0.791 0.000 1.320 54 N HN 0.434 nan 8.380 nan 0.000 0.538 55 K N -0.416 119.864 120.400 -0.199 0.000 2.442 55 K HA -0.020 4.298 4.320 -0.003 0.000 0.199 55 K C 1.157 177.714 176.600 -0.071 0.000 1.044 55 K CA 0.992 57.216 56.287 -0.105 0.000 0.941 55 K CB -0.787 31.663 32.500 -0.082 0.000 0.759 55 K HN 0.703 nan 8.250 nan 0.000 0.472 56 A N 0.043 122.820 122.820 -0.071 0.000 2.123 56 A HA 0.243 4.562 4.320 -0.003 0.000 0.214 56 A C 1.590 179.152 177.584 -0.038 0.000 1.152 56 A CA 1.173 53.188 52.037 -0.037 0.000 0.728 56 A CB -0.100 18.893 19.000 -0.013 0.000 0.814 56 A HN 0.362 nan 8.150 nan 0.000 0.464 57 G N -0.715 108.055 108.800 -0.049 0.000 2.176 57 G HA2 -0.213 3.745 3.960 -0.003 0.000 0.232 57 G HA3 -0.213 3.745 3.960 -0.003 0.000 0.232 57 G C -0.109 174.750 174.900 -0.069 0.000 0.986 57 G CA 0.175 45.245 45.100 -0.050 0.000 0.643 57 G HN 0.611 nan 8.290 nan 0.000 0.522 58 E N 0.963 121.124 120.200 -0.066 0.000 2.373 58 E HA 0.465 4.814 4.350 -0.003 0.000 0.267 58 E C 0.120 176.580 176.600 -0.234 0.000 1.032 58 E CA 0.255 56.545 56.400 -0.183 0.000 0.889 58 E CB 0.620 30.242 29.700 -0.131 0.000 0.984 58 E HN 0.387 nan 8.360 nan 0.000 0.425 59 K N 2.355 122.487 120.400 -0.447 0.000 2.371 59 K HA 0.532 4.850 4.320 -0.003 0.000 0.251 59 K C -1.057 175.229 176.600 -0.523 0.000 0.934 59 K CA -0.699 55.427 56.287 -0.268 0.000 0.798 59 K CB 1.430 33.855 32.500 -0.127 0.000 1.204 59 K HN 0.283 nan 8.250 nan 0.000 0.427 60 F N 0.624 120.601 119.950 0.044 0.000 2.578 60 F HA 0.265 4.791 4.527 -0.002 0.000 0.311 60 F C 1.430 177.216 175.800 -0.023 0.000 1.094 60 F CA -1.050 56.959 58.000 0.015 0.000 0.923 60 F CB 1.402 40.412 39.000 0.017 0.000 1.230 60 F HN 0.581 nan 8.300 nan 0.000 0.450 61 N N 1.380 120.157 118.700 0.129 0.000 2.244 61 N HA -0.044 4.694 4.740 -0.003 0.000 0.183 61 N C -0.100 175.379 175.510 -0.052 0.000 1.016 61 N CA 1.116 54.182 53.050 0.027 0.000 0.866 61 N CB 0.267 38.760 38.487 0.011 0.000 0.980 61 N HN 0.586 nan 8.380 nan 0.000 0.430 62 R N -0.012 120.456 120.500 -0.053 0.000 2.604 62 R HA 0.462 4.800 4.340 -0.003 0.000 0.281 62 R C -1.578 174.539 176.300 -0.304 0.000 1.020 62 R CA -0.636 55.292 56.100 -0.286 0.000 0.899 62 R CB 2.714 32.755 30.300 -0.432 0.000 1.205 62 R HN -0.171 nan 8.270 nan 0.000 0.450 63 V N 3.959 123.600 119.914 -0.454 0.000 2.483 63 V HA 0.461 4.579 4.120 -0.003 0.000 0.297 63 V C -1.103 174.709 176.094 -0.470 0.000 1.027 63 V CA -0.702 61.342 62.300 -0.426 0.000 0.855 63 V CB 1.634 33.161 31.823 -0.494 0.000 0.995 63 V HN 0.559 nan 8.190 nan 0.000 0.424 64 F N 5.481 125.320 119.950 -0.184 0.000 2.334 64 F HA 0.605 5.130 4.527 -0.003 0.000 0.367 64 F C 0.387 176.112 175.800 -0.126 0.000 1.115 64 F CA -0.236 57.700 58.000 -0.107 0.000 1.116 64 F CB 0.821 39.777 39.000 -0.074 0.000 1.230 64 F HN 0.264 nan 8.300 nan 0.000 0.484 68 R N 0.153 120.300 120.500 -0.588 0.000 2.193 68 R HA -0.010 4.329 4.340 -0.003 0.000 0.229 68 R C 0.473 176.515 176.300 -0.430 0.000 1.110 68 R CA 2.078 57.882 56.100 -0.494 0.000 0.988 68 R CB -0.311 29.574 30.300 -0.693 0.000 0.871 68 R HN 0.499 nan 8.270 nan 0.000 0.458 69 Y N -0.230 120.025 120.300 -0.075 0.000 2.457 69 Y HA 0.237 4.785 4.550 -0.002 0.000 0.263 69 Y C 0.489 176.401 175.900 0.019 0.000 1.164 69 Y CA -0.309 57.777 58.100 -0.023 0.000 1.274 69 Y CB 0.513 38.950 38.460 -0.038 0.000 1.097 69 Y HN -0.114 nan 8.280 nan 0.000 0.523 70 I N 0.432 121.082 120.570 0.134 0.000 2.379 70 I HA 0.017 4.185 4.170 -0.003 0.000 0.290 70 I C 0.752 176.940 176.117 0.118 0.000 1.063 70 I CA -0.121 61.254 61.300 0.126 0.000 1.351 70 I CB 1.156 39.247 38.000 0.152 0.000 1.410 70 I HN -0.018 nan 8.210 nan 0.000 0.505 71 V N 5.740 125.708 119.914 0.089 0.000 2.331 71 V HA -0.044 4.074 4.120 -0.003 0.000 0.242 71 V C 0.531 176.760 176.094 0.224 0.000 1.034 71 V CA 1.126 63.511 62.300 0.141 0.000 1.027 71 V CB -0.591 31.325 31.823 0.156 0.000 0.667 71 V HN 0.845 nan 8.190 nan 0.000 0.457 72 H N -1.912 117.211 119.070 0.089 0.000 3.042 72 H HA 0.502 5.057 4.556 -0.003 0.000 0.346 72 H C -1.820 173.527 175.328 0.031 0.000 1.294 72 H CA -1.171 54.913 56.048 0.059 0.000 1.141 72 H CB 1.631 31.411 29.762 0.029 0.000 1.872 72 H HN 0.039 nan 8.280 nan 0.000 0.541 73 I N 2.443 123.043 120.570 0.050 0.000 2.433 73 I HA 0.303 4.471 4.170 -0.003 0.000 0.292 73 I C -0.550 175.578 176.117 0.018 0.000 1.001 73 I CA -0.440 60.852 61.300 -0.012 0.000 1.119 73 I CB 1.538 39.507 38.000 -0.052 0.000 1.289 73 I HN 0.569 nan 8.210 nan 0.000 0.438 74 D N 3.475 123.900 120.400 0.041 0.000 2.457 74 D HA 0.322 4.960 4.640 -0.003 0.000 0.240 74 D C -0.121 176.190 176.300 0.019 0.000 1.041 74 D CA -0.321 53.710 54.000 0.051 0.000 0.861 74 D CB 2.196 43.061 40.800 0.108 0.000 1.394 74 D HN 0.501 nan 8.370 nan 0.000 0.473 75 S N -0.647 115.057 115.700 0.007 0.000 2.576 75 S HA 0.279 4.747 4.470 -0.003 0.000 0.276 75 S C 1.034 175.645 174.600 0.019 0.000 1.339 75 S CA -0.283 57.922 58.200 0.008 0.000 1.039 75 S CB 1.007 64.209 63.200 0.003 0.000 0.902 75 S HN 0.559 nan 8.310 nan 0.000 0.516 76 T N -2.060 112.507 114.554 0.022 0.000 2.985 76 T HA 0.221 4.569 4.350 -0.003 0.000 0.254 76 T C 0.169 174.883 174.700 0.023 0.000 1.021 76 T CA -0.313 61.801 62.100 0.024 0.000 0.957 76 T CB -0.426 68.457 68.868 0.026 0.000 1.047 76 T HN 0.847 nan 8.240 nan 0.000 0.511 77 E N 2.284 122.499 120.200 0.025 0.000 2.204 77 E HA 0.522 4.870 4.350 -0.003 0.000 0.276 77 E C -0.271 176.343 176.600 0.024 0.000 0.974 77 E CA -1.291 55.125 56.400 0.027 0.000 0.815 77 E CB 1.352 31.073 29.700 0.035 0.000 1.119 77 E HN 0.453 nan 8.360 nan 0.000 0.393 78 R N 1.637 122.150 120.500 0.022 0.000 2.679 78 R HA 0.264 4.602 4.340 -0.003 0.000 0.269 78 R C -0.118 176.191 176.300 0.014 0.000 1.076 78 R CA -0.684 55.426 56.100 0.017 0.000 1.160 78 R CB 0.650 30.960 30.300 0.016 0.000 1.054 78 R HN 0.317 nan 8.270 nan 0.000 0.507 79 R N 1.695 122.199 120.500 0.006 0.000 2.582 79 R HA 0.231 4.569 4.340 -0.003 0.000 0.271 79 R C 0.181 176.456 176.300 -0.041 0.000 1.078 79 R CA -0.748 55.348 56.100 -0.008 0.000 1.127 79 R CB 0.205 30.503 30.300 -0.003 0.000 1.038 79 R HN 0.656 nan 8.270 nan 0.000 0.500 80 I N 2.164 122.661 120.570 -0.122 0.000 2.775 80 I HA -0.172 3.997 4.170 -0.003 0.000 0.290 80 I C 1.463 177.494 176.117 -0.143 0.000 1.203 80 I CA 0.507 61.695 61.300 -0.188 0.000 1.433 80 I CB 0.145 37.823 38.000 -0.536 0.000 1.354 80 I HN 0.420 nan 8.210 nan 0.000 0.579 84 E N 1.262 121.445 120.200 -0.028 0.000 2.085 84 E HA -0.141 4.208 4.350 -0.003 0.000 0.194 84 E C 1.319 178.010 176.600 0.152 0.000 0.994 84 E CA 1.698 58.153 56.400 0.092 0.000 0.801 84 E CB -0.171 29.643 29.700 0.189 0.000 0.743 84 E HN 0.276 nan 8.360 nan 0.000 0.453 85 F N 0.302 120.132 119.950 -0.201 0.000 2.171 85 F HA -0.085 4.440 4.527 -0.003 0.000 0.300 85 F C 1.990 177.746 175.800 -0.073 0.000 1.090 85 F CA 1.547 59.288 58.000 -0.430 0.000 1.293 85 F CB -0.447 38.127 39.000 -0.710 0.000 1.013 85 F HN 0.121 nan 8.300 nan 0.000 0.486 86 A N 0.466 123.375 122.820 0.149 0.000 1.902 86 A HA -0.188 4.131 4.320 -0.003 0.000 0.217 86 A C 2.271 179.870 177.584 0.024 0.000 1.181 86 A CA 1.766 53.878 52.037 0.126 0.000 0.623 86 A CB -0.677 18.424 19.000 0.168 0.000 0.818 86 A HN 0.431 nan 8.150 nan 0.000 0.443 87 K N -0.534 119.874 120.400 0.012 0.000 2.057 87 K HA -0.175 4.143 4.320 -0.003 0.000 0.207 87 K C 2.323 178.928 176.600 0.007 0.000 1.049 87 K CA 1.705 57.999 56.287 0.011 0.000 0.931 87 K CB -0.190 32.317 32.500 0.011 0.000 0.714 87 K HN 0.630 nan 8.250 nan 0.000 0.440 88 Q N -0.230 119.578 119.800 0.014 0.000 2.137 88 Q HA -0.031 4.308 4.340 -0.003 0.000 0.198 88 Q C 2.144 178.104 176.000 -0.067 0.000 0.960 88 Q CA 1.032 56.837 55.803 0.003 0.000 0.847 88 Q CB -0.029 28.779 28.738 0.118 0.000 0.915 88 Q HN 0.288 nan 8.270 nan 0.000 0.448 89 A N 1.341 124.063 122.820 -0.163 0.000 1.969 89 A HA -0.218 4.100 4.320 -0.003 0.000 0.218 89 A C 1.958 179.610 177.584 0.113 0.000 1.169 89 A CA 1.629 53.622 52.037 -0.074 0.000 0.635 89 A CB -0.318 18.551 19.000 -0.219 0.000 0.810 89 A HN 0.279 nan 8.150 nan 0.000 0.445 90 E N 0.802 121.036 120.200 0.057 0.000 2.077 90 E HA -0.163 4.185 4.350 -0.003 0.000 0.193 90 E C 1.807 178.434 176.600 0.045 0.000 0.989 90 E CA 1.852 58.298 56.400 0.078 0.000 0.800 90 E CB -0.301 29.430 29.700 0.051 0.000 0.746 90 E HN 0.616 nan 8.360 nan 0.000 0.452 91 K N -0.458 119.942 120.400 -0.000 0.000 2.147 91 K HA -0.086 4.232 4.320 -0.003 0.000 0.205 91 K C 1.861 178.415 176.600 -0.078 0.000 1.049 91 K CA 1.255 57.523 56.287 -0.031 0.000 0.936 91 K CB -0.067 32.410 32.500 -0.038 0.000 0.722 91 K HN 0.186 nan 8.250 nan 0.000 0.446 92 I N -0.594 119.894 120.570 -0.137 0.000 2.703 92 I HA -0.069 4.099 4.170 -0.003 0.000 0.259 92 I C 0.423 176.265 176.117 -0.458 0.000 1.151 92 I CA 0.889 61.986 61.300 -0.338 0.000 1.470 92 I CB 0.288 37.970 38.000 -0.530 0.000 1.112 92 I HN -0.070 nan 8.210 nan 0.000 0.437 93 F N 1.304 121.245 119.950 -0.015 0.000 2.471 93 F HA 0.400 4.925 4.527 -0.003 0.000 0.318 93 F C -2.189 173.611 175.800 0.000 0.000 1.308 93 F CA -2.360 55.639 58.000 -0.002 0.000 1.162 93 F CB -0.195 38.808 39.000 0.005 0.000 1.383 93 F HN -0.212 nan 8.300 nan 0.000 0.552 94 P HA 0.062 nan 4.420 nan 0.000 0.261 94 P C 0.706 178.058 177.300 0.086 0.000 1.165 94 P CA 1.086 64.231 63.100 0.074 0.000 0.759 94 P CB 0.472 32.193 31.700 0.036 0.000 0.772 98 K N 3.559 124.001 120.400 0.070 0.000 2.394 98 K HA 0.524 4.842 4.320 -0.003 0.000 0.260 98 K C -1.441 175.224 176.600 0.108 0.000 0.967 98 K CA -0.793 55.539 56.287 0.075 0.000 0.855 98 K CB 1.928 34.444 32.500 0.028 0.000 1.101 98 K HN 0.675 nan 8.250 nan 0.000 0.433 99 Y N 5.278 125.598 120.300 0.033 0.000 2.327 99 Y HA 0.242 4.790 4.550 -0.003 0.000 0.336 99 Y C -0.524 175.388 175.900 0.020 0.000 1.035 99 Y CA -0.844 57.277 58.100 0.034 0.000 1.165 99 Y CB 0.587 39.069 38.460 0.038 0.000 1.181 99 Y HN 0.354 nan 8.280 nan 0.000 0.494 100 I N 6.949 127.093 120.570 -0.711 0.000 2.330 100 I HA 0.135 4.304 4.170 -0.003 0.000 0.286 100 I C 1.066 176.713 176.117 -0.783 0.000 1.025 100 I CA -0.220 60.760 61.300 -0.534 0.000 1.197 100 I CB 1.069 38.897 38.000 -0.287 0.000 1.358 100 I HN 0.833 nan 8.210 nan 0.000 0.467 101 E N 4.393 124.311 120.200 -0.469 0.000 2.106 101 E HA -0.211 4.137 4.350 -0.003 0.000 0.192 101 E C 1.637 178.163 176.600 -0.124 0.000 0.984 101 E CA 1.037 57.321 56.400 -0.194 0.000 0.806 101 E CB 0.368 30.119 29.700 0.084 0.000 0.750 101 E HN 0.668 nan 8.360 nan 0.000 0.458 102 E N -0.533 119.598 120.200 -0.116 0.000 2.136 102 E HA -0.224 4.124 4.350 -0.003 0.000 0.202 102 E C 1.217 177.772 176.600 -0.075 0.000 1.019 102 E CA 1.954 58.309 56.400 -0.074 0.000 0.819 102 E CB 0.070 29.727 29.700 -0.071 0.000 0.739 102 E HN 0.352 nan 8.360 nan 0.000 0.458 103 T N -3.098 111.387 114.554 -0.115 0.000 3.170 103 T HA 0.129 4.477 4.350 -0.003 0.000 0.288 103 T C 0.236 174.875 174.700 -0.101 0.000 0.992 103 T CA 0.256 62.301 62.100 -0.091 0.000 0.909 103 T CB -0.006 68.813 68.868 -0.082 0.000 1.133 103 T HN 0.239 nan 8.240 nan 0.000 0.530 104 N N 0.304 118.912 118.700 -0.154 0.000 2.727 104 N HA -0.156 4.582 4.740 -0.003 0.000 0.249 104 N C -0.877 174.581 175.510 -0.087 0.000 1.048 104 N CA 0.597 53.598 53.050 -0.082 0.000 0.714 104 N CB -1.646 36.869 38.487 0.046 0.000 0.959 104 N HN 0.495 nan 8.380 nan 0.000 0.544 105 V N 0.081 119.861 119.914 -0.225 0.000 2.769 105 V HA 0.662 4.781 4.120 -0.003 0.000 0.312 105 V C 0.139 176.155 176.094 -0.129 0.000 1.061 105 V CA -0.849 61.371 62.300 -0.133 0.000 0.931 105 V CB 2.228 33.981 31.823 -0.116 0.000 1.010 105 V HN -0.013 nan 8.190 nan 0.000 0.433 106 V N 5.001 124.911 119.914 -0.006 0.000 2.448 106 V HA 0.500 4.618 4.120 -0.003 0.000 0.295 106 V C -0.387 175.737 176.094 0.049 0.000 1.025 106 V CA -0.490 61.861 62.300 0.085 0.000 0.859 106 V CB 1.659 33.640 31.823 0.263 0.000 0.988 106 V HN 0.599 nan 8.190 nan 0.000 0.431 107 L N 6.035 127.274 121.223 0.026 0.000 2.309 107 L HA 0.645 4.983 4.340 -0.003 0.000 0.282 107 L C -0.656 176.206 176.870 -0.015 0.000 1.036 107 L CA -0.436 54.400 54.840 -0.007 0.000 0.806 107 L CB 1.606 43.651 42.059 -0.023 0.000 1.220 107 L HN 0.464 nan 8.230 nan 0.000 0.429 108 I N 2.589 123.114 120.570 -0.074 0.000 2.439 108 I HA 0.520 4.688 4.170 -0.003 0.000 0.283 108 I C 0.756 176.771 176.117 -0.170 0.000 1.023 108 I CA -0.240 60.953 61.300 -0.178 0.000 1.100 108 I CB 1.477 39.241 38.000 -0.394 0.000 1.238 108 I HN 0.885 nan 8.210 nan 0.000 0.445 109 G N 5.775 114.509 108.800 -0.110 0.000 2.528 109 G HA2 -0.280 3.678 3.960 -0.003 0.000 0.262 109 G HA3 -0.280 3.678 3.960 -0.003 0.000 0.262 109 G C 0.127 174.997 174.900 -0.050 0.000 1.200 109 G CA 0.493 45.551 45.100 -0.070 0.000 0.951 109 G HN 0.843 nan 8.290 nan 0.000 0.566 110 D N -0.706 119.669 120.400 -0.042 0.000 2.540 110 D HA 0.212 4.851 4.640 -0.003 0.000 0.229 110 D C 0.998 177.278 176.300 -0.034 0.000 1.250 110 D CA 0.242 54.223 54.000 -0.033 0.000 0.817 110 D CB 0.177 40.964 40.800 -0.021 0.000 1.060 110 D HN 0.617 nan 8.370 nan 0.000 0.508 111 K N 0.092 120.466 120.400 -0.043 0.000 2.562 111 K HA 0.272 4.590 4.320 -0.003 0.000 0.201 111 K C -0.628 175.943 176.600 -0.048 0.000 1.131 111 K CA -0.133 56.131 56.287 -0.039 0.000 1.059 111 K CB 2.672 35.154 32.500 -0.029 0.000 0.913 111 K HN -0.097 nan 8.250 nan 0.000 0.563 112 V N 1.618 121.494 119.914 -0.064 0.000 2.577 112 V HA 0.405 4.524 4.120 -0.003 0.000 0.303 112 V C -0.869 175.191 176.094 -0.056 0.000 1.042 112 V CA -0.881 61.378 62.300 -0.068 0.000 0.872 112 V CB 2.155 33.913 31.823 -0.108 0.000 0.998 112 V HN 0.148 nan 8.190 nan 0.000 0.423 113 R N 3.177 123.651 120.500 -0.044 0.000 2.621 113 R HA 0.865 5.203 4.340 -0.003 0.000 0.292 113 R C -2.029 174.248 176.300 -0.039 0.000 0.969 113 R CA -0.436 55.641 56.100 -0.038 0.000 0.887 113 R CB 2.262 32.535 30.300 -0.046 0.000 1.180 113 R HN 0.514 nan 8.270 nan 0.000 0.450 114 V N 3.458 123.353 119.914 -0.032 0.000 2.525 114 V HA 0.378 4.496 4.120 -0.003 0.000 0.299 114 V C -0.303 175.739 176.094 -0.088 0.000 1.034 114 V CA -0.718 61.540 62.300 -0.071 0.000 0.863 114 V CB 1.490 33.258 31.823 -0.091 0.000 0.999 114 V HN 0.964 nan 8.190 nan 0.000 0.423 115 S N 2.240 117.898 115.700 -0.070 0.000 2.739 115 S HA 0.432 4.900 4.470 -0.003 0.000 0.306 115 S C 0.847 175.461 174.600 0.024 0.000 1.115 115 S CA -0.168 58.007 58.200 -0.042 0.000 0.985 115 S CB 1.617 64.792 63.200 -0.041 0.000 1.133 115 S HN 0.912 nan 8.310 nan 0.000 0.541 116 E N -0.531 119.679 120.200 0.016 0.000 2.510 116 E HA -0.072 4.276 4.350 -0.003 0.000 0.202 116 E C 0.633 177.340 176.600 0.178 0.000 1.072 116 E CA 0.708 57.137 56.400 0.048 0.000 0.883 116 E CB -0.322 29.376 29.700 -0.003 0.000 0.818 116 E HN 0.568 nan 8.360 nan 0.000 0.548 117 I N 0.036 120.670 120.570 0.107 0.000 4.057 117 I HA 0.339 4.508 4.170 -0.003 0.000 0.334 117 I C 0.745 176.780 176.117 -0.137 0.000 1.308 117 I CA 0.664 61.988 61.300 0.041 0.000 1.125 117 I CB 1.443 39.438 38.000 -0.009 0.000 1.034 117 I HN 0.322 nan 8.210 nan 0.000 0.401 118 G N -0.770 107.853 108.800 -0.295 0.000 2.356 118 G HA2 0.319 4.278 3.960 -0.003 0.000 0.288 118 G HA3 0.319 4.278 3.960 -0.003 0.000 0.288 118 G C -1.794 172.845 174.900 -0.435 0.000 1.302 118 G CA -0.628 44.092 45.100 -0.634 0.000 0.887 118 G HN -0.225 nan 8.290 nan 0.000 0.521 119 V N 0.454 120.149 119.914 -0.364 0.000 2.495 119 V HA 0.692 4.810 4.120 -0.003 0.000 0.298 119 V C -0.073 175.947 176.094 -0.122 0.000 1.031 119 V CA -0.515 61.672 62.300 -0.189 0.000 0.871 119 V CB 1.574 33.318 31.823 -0.132 0.000 0.988 119 V HN 0.838 nan 8.190 nan 0.000 0.432 120 E N 2.419 122.569 120.200 -0.083 0.000 2.183 120 E HA 0.715 5.064 4.350 -0.003 0.000 0.271 120 E C -0.070 176.501 176.600 -0.048 0.000 0.919 120 E CA 0.176 56.538 56.400 -0.063 0.000 0.781 120 E CB 1.881 31.546 29.700 -0.059 0.000 1.140 120 E HN 1.105 nan 8.360 nan 0.000 0.402 121 G N 0.775 109.551 108.800 -0.039 0.000 2.406 121 G HA2 0.190 4.149 3.960 -0.003 0.000 0.680 121 G HA3 0.190 4.149 3.960 -0.003 0.000 0.680 121 G C -1.261 173.626 174.900 -0.021 0.000 1.338 121 G CA -0.520 44.561 45.100 -0.031 0.000 0.941 121 G HN 0.924 nan 8.290 nan 0.000 0.633 122 V N -1.515 118.390 119.914 -0.014 0.000 2.876 122 V HA 1.083 5.202 4.120 -0.003 0.000 0.312 122 V C 0.752 176.848 176.094 0.004 0.000 1.085 122 V CA 0.162 62.459 62.300 -0.004 0.000 0.945 122 V CB 1.082 32.902 31.823 -0.005 0.000 1.017 122 V HN 3.043 nan 8.190 nan 0.000 0.428 123 G N 3.353 112.162 108.800 0.016 0.000 2.371 123 G HA2 0.148 4.106 3.960 -0.003 0.000 0.663 123 G HA3 0.148 4.106 3.960 -0.003 0.000 0.663 123 G C -2.681 172.246 174.900 0.046 0.000 1.311 123 G CA -0.029 45.086 45.100 0.026 0.000 0.985 123 G HN 0.590 nan 8.290 nan 0.000 0.566 124 P HA 0.022 nan 4.420 nan 0.000 0.217 124 P C 2.118 179.506 177.300 0.147 0.000 1.150 124 P CA 1.460 64.615 63.100 0.091 0.000 0.832 124 P CB 0.120 31.871 31.700 0.084 0.000 0.787 125 V N 0.139 120.135 119.914 0.137 0.000 2.358 125 V HA -0.236 3.882 4.120 -0.003 0.000 0.246 125 V C 2.441 178.600 176.094 0.109 0.000 1.047 125 V CA 2.185 64.588 62.300 0.171 0.000 1.035 125 V CB -1.653 30.145 31.823 -0.043 0.000 0.658 125 V HN 0.099 nan 8.190 nan 0.000 0.452 126 A N -0.482 122.368 122.820 0.050 0.000 1.902 126 A HA -0.189 4.129 4.320 -0.003 0.000 0.217 126 A C 2.187 179.831 177.584 0.099 0.000 1.181 126 A CA 1.570 53.634 52.037 0.046 0.000 0.623 126 A CB -0.394 18.614 19.000 0.013 0.000 0.818 126 A HN 0.505 nan 8.150 nan 0.000 0.443 127 E N -0.337 119.925 120.200 0.104 0.000 2.106 127 E HA -0.132 4.217 4.350 -0.003 0.000 0.192 127 E C 2.149 178.842 176.600 0.155 0.000 0.984 127 E CA 0.604 57.067 56.400 0.106 0.000 0.806 127 E CB -0.309 29.441 29.700 0.082 0.000 0.750 127 E HN 0.317 nan 8.360 nan 0.000 0.458 128 R N 0.420 121.051 120.500 0.218 0.000 2.115 128 R HA 0.064 4.403 4.340 -0.003 0.000 0.226 128 R C 2.067 178.569 176.300 0.337 0.000 1.100 128 R CA 1.033 57.288 56.100 0.258 0.000 0.980 128 R CB -0.626 29.864 30.300 0.316 0.000 0.875 128 R HN 0.148 nan 8.270 nan 0.000 0.445 129 A N 1.208 124.262 122.820 0.390 0.000 1.873 129 A HA -0.145 4.173 4.320 -0.003 0.000 0.215 129 A C 2.061 179.890 177.584 0.409 0.000 1.186 129 A CA 1.331 53.629 52.037 0.434 0.000 0.616 129 A CB -0.258 18.927 19.000 0.308 0.000 0.823 129 A HN 0.228 nan 8.150 nan 0.000 0.442 130 K N -0.769 119.781 120.400 0.250 0.000 2.032 130 K HA -0.186 4.132 4.320 -0.003 0.000 0.209 130 K C 2.265 179.026 176.600 0.269 0.000 1.048 130 K CA 1.663 58.064 56.287 0.190 0.000 0.927 130 K CB -0.218 32.332 32.500 0.082 0.000 0.712 130 K HN 0.174 nan 8.250 nan 0.000 0.441 131 R N 1.183 121.819 120.500 0.227 0.000 2.103 131 R HA -0.083 4.256 4.340 -0.003 0.000 0.242 131 R C 2.210 178.671 176.300 0.268 0.000 1.142 131 R CA 1.059 57.281 56.100 0.204 0.000 0.960 131 R CB -0.798 29.590 30.300 0.146 0.000 0.858 131 R HN 0.219 nan 8.270 nan 0.000 0.439 132 L N -0.709 120.713 121.223 0.333 0.000 2.017 132 L HA -0.181 4.157 4.340 -0.003 0.000 0.208 132 L C 2.049 179.307 176.870 0.647 0.000 1.073 132 L CA 1.586 56.665 54.840 0.399 0.000 0.745 132 L CB -0.339 41.917 42.059 0.328 0.000 0.894 132 L HN 0.202 nan 8.230 nan 0.000 0.432 133 F N 1.121 121.396 119.950 0.542 0.000 2.095 133 F HA -0.309 4.217 4.527 -0.003 0.000 0.298 133 F C 2.393 178.389 175.800 0.326 0.000 1.104 133 F CA 2.063 60.310 58.000 0.412 0.000 1.232 133 F CB 0.010 39.103 39.000 0.156 0.000 0.987 133 F HN 0.136 nan 8.300 nan 0.000 0.475 134 E N -0.218 120.302 120.200 0.534 0.000 2.118 134 E HA -0.224 4.124 4.350 -0.003 0.000 0.195 134 E C 2.009 178.761 176.600 0.254 0.000 0.992 134 E CA 1.358 57.969 56.400 0.352 0.000 0.804 134 E CB -0.143 29.701 29.700 0.240 0.000 0.741 134 E HN 0.420 nan 8.360 nan 0.000 0.458 135 E N 0.108 120.453 120.200 0.243 0.000 2.150 135 E HA -0.155 4.194 4.350 -0.003 0.000 0.193 135 E C 1.806 178.434 176.600 0.047 0.000 0.985 135 E CA 0.809 57.274 56.400 0.108 0.000 0.814 135 E CB -0.286 29.438 29.700 0.041 0.000 0.752 135 E HN 0.302 nan 8.360 nan 0.000 0.466 136 F N 0.915 120.891 119.950 0.043 0.000 2.186 136 F HA -0.072 4.453 4.527 -0.003 0.000 0.299 136 F C 2.296 178.081 175.800 -0.025 0.000 1.090 136 F CA 0.773 58.764 58.000 -0.014 0.000 1.307 136 F CB -0.447 38.505 39.000 -0.080 0.000 1.019 136 F HN -0.046 nan 8.300 nan 0.000 0.489 137 L N -0.596 120.733 121.223 0.176 0.000 2.191 137 L HA -0.146 4.192 4.340 -0.003 0.000 0.212 137 L C 1.214 178.135 176.870 0.085 0.000 1.103 137 L CA 0.977 55.893 54.840 0.126 0.000 0.769 137 L CB -0.689 41.476 42.059 0.177 0.000 0.908 137 L HN 0.026 nan 8.230 nan 0.000 0.438 138 K N 0.000 120.441 120.400 0.069 0.000 2.780 138 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 138 K CA 0.000 56.310 56.287 0.038 0.000 0.838 138 K CB 0.000 32.517 32.500 0.029 0.000 1.064 138 K HN 0.000 nan 8.250 nan 0.000 0.543