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_X DATA FIRST_RESID 12 DATA SEQUENCE FVAELNNLLG REVQVVLSNG EVYKGVLHAV DNQLNIVLAN ASNKAGEKFN DATA SEQUENCE RVFIXYRYIV HIDSTERRID XREFAKQAEK IFPGXVKYIE ETNVVLIGDK DATA SEQUENCE VRVSEIGVEG VGPVAERAKR LFEEFLKR 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 0.000 175.801 175.800 0.002 0.000 0.967 12 F CA 0.000 58.002 58.000 0.004 0.000 1.383 12 F CB 0.000 39.008 39.000 0.013 0.000 1.145 13 V N 1.049 121.016 119.914 0.089 0.000 2.282 13 V HA -0.348 3.769 4.120 -0.005 0.000 0.249 13 V C 2.681 178.824 176.094 0.082 0.000 1.057 13 V CA 2.769 65.113 62.300 0.073 0.000 1.032 13 V CB -0.751 31.069 31.823 -0.005 0.000 0.645 13 V HN 0.665 nan 8.190 nan 0.000 0.447 14 A N -0.228 122.632 122.820 0.068 0.000 1.898 14 A HA -0.213 4.104 4.320 -0.005 0.000 0.216 14 A C 2.105 179.727 177.584 0.064 0.000 1.181 14 A CA 1.854 53.922 52.037 0.052 0.000 0.620 14 A CB -0.491 18.531 19.000 0.036 0.000 0.819 14 A HN 0.564 nan 8.150 nan 0.000 0.442 15 E N 0.236 120.494 120.200 0.096 0.000 2.077 15 E HA -0.117 4.230 4.350 -0.005 0.000 0.193 15 E C 1.879 178.518 176.600 0.064 0.000 0.989 15 E CA 1.102 57.549 56.400 0.077 0.000 0.800 15 E CB -0.333 29.423 29.700 0.093 0.000 0.746 15 E HN 0.626 nan 8.360 nan 0.000 0.452 16 L N 0.373 121.655 121.223 0.099 0.000 2.109 16 L HA -0.101 4.236 4.340 -0.005 0.000 0.207 16 L C 2.103 179.004 176.870 0.052 0.000 1.086 16 L CA 0.879 55.764 54.840 0.075 0.000 0.760 16 L CB -0.298 41.836 42.059 0.125 0.000 0.910 16 L HN 0.159 nan 8.230 nan 0.000 0.437 17 N N 0.365 119.095 118.700 0.051 0.000 2.289 17 N HA -0.175 4.562 4.740 -0.005 0.000 0.184 17 N C 1.437 176.958 175.510 0.019 0.000 1.016 17 N CA 0.895 53.961 53.050 0.027 0.000 0.872 17 N CB 0.011 38.511 38.487 0.022 0.000 0.973 17 N HN 0.210 nan 8.380 nan 0.000 0.433 18 N N -0.106 118.608 118.700 0.023 0.000 2.521 18 N HA 0.004 4.741 4.740 -0.005 0.000 0.188 18 N C 0.251 175.771 175.510 0.018 0.000 1.146 18 N CA 0.405 53.465 53.050 0.017 0.000 0.893 18 N CB 0.239 38.735 38.487 0.016 0.000 0.975 18 N HN 0.391 nan 8.380 nan 0.000 0.451 19 L N 0.459 121.694 121.223 0.020 0.000 2.818 19 L HA 0.238 4.575 4.340 -0.005 0.000 0.243 19 L C -0.149 176.733 176.870 0.020 0.000 1.185 19 L CA -0.431 54.422 54.840 0.022 0.000 0.988 19 L CB 0.229 42.300 42.059 0.020 0.000 1.292 19 L HN -0.060 nan 8.230 nan 0.000 0.519 20 L N 0.943 122.173 121.223 0.011 0.000 2.540 20 L HA 0.148 4.485 4.340 -0.005 0.000 0.276 20 L C 1.417 178.292 176.870 0.010 0.000 1.212 20 L CA 1.590 56.429 54.840 -0.001 0.000 0.893 20 L CB 0.392 42.438 42.059 -0.022 0.000 1.138 20 L HN 0.376 nan 8.230 nan 0.000 0.491 21 G N 2.169 110.980 108.800 0.018 0.000 2.205 21 G HA2 -0.233 3.724 3.960 -0.005 0.000 0.261 21 G HA3 -0.233 3.724 3.960 -0.005 0.000 0.261 21 G C 0.603 175.528 174.900 0.041 0.000 0.980 21 G CA -0.028 45.093 45.100 0.034 0.000 0.632 21 G HN 0.479 nan 8.290 nan 0.000 0.533 22 R N 0.790 121.313 120.500 0.038 0.000 2.596 22 R HA 0.567 4.904 4.340 -0.005 0.000 0.267 22 R C 0.156 176.480 176.300 0.039 0.000 1.026 22 R CA -0.805 55.319 56.100 0.040 0.000 1.087 22 R CB 0.597 30.920 30.300 0.038 0.000 1.132 22 R HN 0.512 nan 8.270 nan 0.000 0.531 23 E N 1.488 121.711 120.200 0.038 0.000 2.229 23 E HA 0.295 4.643 4.350 -0.005 0.000 0.283 23 E C -0.619 176.000 176.600 0.033 0.000 1.030 23 E CA -0.559 55.863 56.400 0.037 0.000 0.836 23 E CB 0.889 30.610 29.700 0.034 0.000 1.068 23 E HN 0.393 nan 8.360 nan 0.000 0.401 24 V N 1.158 121.093 119.914 0.036 0.000 3.102 24 V HA 0.535 4.652 4.120 -0.005 0.000 0.312 24 V C -0.951 175.166 176.094 0.038 0.000 1.135 24 V CA -1.051 61.268 62.300 0.031 0.000 1.022 24 V CB 1.692 33.531 31.823 0.027 0.000 1.056 24 V HN 0.808 nan 8.190 nan 0.000 0.436 25 Q N 1.062 120.881 119.800 0.032 0.000 2.337 25 Q HA 0.763 5.101 4.340 -0.005 0.000 0.266 25 Q C -1.924 174.085 176.000 0.016 0.000 1.023 25 Q CA -0.711 55.111 55.803 0.031 0.000 0.829 25 Q CB 2.327 31.079 28.738 0.024 0.000 1.306 25 Q HN 0.811 nan 8.270 nan 0.000 0.449 26 V N 4.231 124.162 119.914 0.027 0.000 2.407 26 V HA 0.349 4.466 4.120 -0.005 0.000 0.291 26 V C -0.509 175.564 176.094 -0.035 0.000 1.018 26 V CA -0.804 61.497 62.300 0.001 0.000 0.842 26 V CB 1.633 33.492 31.823 0.059 0.000 0.996 26 V HN 0.651 nan 8.190 nan 0.000 0.426 27 V N 6.754 126.544 119.914 -0.207 0.000 2.406 27 V HA 0.425 4.542 4.120 -0.005 0.000 0.272 27 V C 0.130 176.171 176.094 -0.088 0.000 1.043 27 V CA -0.266 61.902 62.300 -0.220 0.000 0.915 27 V CB 1.263 32.748 31.823 -0.563 0.000 0.988 27 V HN 0.620 nan 8.190 nan 0.000 0.466 28 L N 3.807 125.043 121.223 0.022 0.000 2.352 28 L HA 0.431 4.768 4.340 -0.005 0.000 0.269 28 L C 1.453 178.381 176.870 0.096 0.000 1.034 28 L CA -0.430 54.462 54.840 0.087 0.000 0.806 28 L CB 1.700 43.832 42.059 0.121 0.000 1.244 28 L HN 0.730 nan 8.230 nan 0.000 0.447 29 S N -0.897 114.896 115.700 0.156 0.000 2.555 29 S HA -0.116 4.351 4.470 -0.005 0.000 0.230 29 S C 0.932 175.612 174.600 0.133 0.000 0.978 29 S CA 0.670 58.961 58.200 0.150 0.000 0.934 29 S CB -0.831 62.477 63.200 0.178 0.000 0.766 29 S HN 0.870 nan 8.310 nan 0.000 0.533 30 N N -0.044 118.720 118.700 0.107 0.000 2.322 30 N HA 0.367 5.104 4.740 -0.005 0.000 0.194 30 N C 1.243 176.779 175.510 0.044 0.000 1.126 30 N CA 0.204 53.287 53.050 0.054 0.000 0.845 30 N CB 0.149 38.631 38.487 -0.008 0.000 0.976 30 N HN 0.441 nan 8.380 nan 0.000 0.475 31 G N 0.422 109.253 108.800 0.051 0.000 2.234 31 G HA2 -0.292 3.665 3.960 -0.005 0.000 0.235 31 G HA3 -0.292 3.665 3.960 -0.005 0.000 0.235 31 G C -0.189 174.723 174.900 0.020 0.000 0.997 31 G CA -0.109 45.011 45.100 0.034 0.000 0.623 31 G HN 0.487 nan 8.290 nan 0.000 0.514 32 E N -0.114 120.107 120.200 0.036 0.000 2.390 32 E HA 0.496 4.844 4.350 -0.005 0.000 0.261 32 E C -0.352 176.245 176.600 -0.004 0.000 1.076 32 E CA -0.111 56.294 56.400 0.008 0.000 0.905 32 E CB 1.941 31.705 29.700 0.107 0.000 0.984 32 E HN 0.170 nan 8.360 nan 0.000 0.427 33 V N 2.915 122.755 119.914 -0.123 0.000 2.525 33 V HA 0.234 4.351 4.120 -0.005 0.000 0.299 33 V C -1.305 174.646 176.094 -0.240 0.000 1.034 33 V CA -0.760 61.482 62.300 -0.096 0.000 0.863 33 V CB 0.596 32.372 31.823 -0.078 0.000 0.999 33 V HN 0.548 nan 8.190 nan 0.000 0.423 34 Y N 3.263 123.559 120.300 -0.007 0.000 2.360 34 Y HA 0.618 5.165 4.550 -0.004 0.000 0.337 34 Y C 0.228 176.133 175.900 0.009 0.000 1.039 34 Y CA -0.460 57.647 58.100 0.012 0.000 1.109 34 Y CB 1.955 40.416 38.460 0.003 0.000 1.201 34 Y HN 0.508 nan 8.280 nan 0.000 0.458 35 K N 2.183 122.649 120.400 0.109 0.000 2.345 35 K HA 0.819 5.136 4.320 -0.005 0.000 0.255 35 K C -0.643 176.015 176.600 0.096 0.000 0.934 35 K CA -0.462 55.872 56.287 0.078 0.000 0.801 35 K CB 1.528 34.048 32.500 0.032 0.000 1.137 35 K HN 0.889 nan 8.250 nan 0.000 0.424 36 G N 1.022 109.870 108.800 0.079 0.000 2.428 36 G HA2 0.236 4.194 3.960 -0.005 0.000 0.304 36 G HA3 0.236 4.194 3.960 -0.005 0.000 0.304 36 G C -1.599 173.334 174.900 0.056 0.000 1.303 36 G CA -0.776 44.366 45.100 0.070 0.000 0.825 36 G HN 0.384 nan 8.290 nan 0.000 0.484 37 V N 0.888 120.834 119.914 0.053 0.000 2.555 37 V HA 0.298 4.415 4.120 -0.005 0.000 0.286 37 V C 0.475 176.608 176.094 0.066 0.000 1.044 37 V CA -0.399 61.936 62.300 0.057 0.000 1.026 37 V CB 1.243 33.105 31.823 0.066 0.000 0.981 37 V HN 0.649 nan 8.190 nan 0.000 0.480 38 L N 5.105 126.363 121.223 0.058 0.000 2.485 38 L HA 0.197 4.534 4.340 -0.005 0.000 0.279 38 L C 0.862 177.772 176.870 0.067 0.000 1.124 38 L CA 0.654 55.527 54.840 0.055 0.000 0.888 38 L CB -0.095 41.987 42.059 0.038 0.000 1.217 38 L HN 0.735 nan 8.230 nan 0.000 0.464 39 H N 4.163 123.220 119.070 -0.022 0.000 2.451 39 H HA 0.610 5.163 4.556 -0.005 0.000 0.294 39 H C -0.086 175.235 175.328 -0.010 0.000 1.028 39 H CA 0.701 56.733 56.048 -0.025 0.000 1.349 39 H CB 0.612 30.335 29.762 -0.065 0.000 1.444 39 H HN 0.661 nan 8.280 nan 0.000 0.538 40 A N -0.008 122.808 122.820 -0.006 0.000 2.589 40 A HA 0.594 4.912 4.320 -0.005 0.000 0.296 40 A C -1.774 175.830 177.584 0.034 0.000 1.062 40 A CA -0.468 51.561 52.037 -0.013 0.000 0.686 40 A CB 1.360 20.383 19.000 0.039 0.000 1.282 40 A HN 0.063 nan 8.150 nan 0.000 0.404 41 V N 2.539 122.472 119.914 0.032 0.000 2.733 41 V HA 0.586 4.703 4.120 -0.005 0.000 0.306 41 V C -1.019 175.098 176.094 0.039 0.000 1.084 41 V CA -0.563 61.767 62.300 0.051 0.000 0.905 41 V CB 1.993 33.852 31.823 0.059 0.000 1.010 41 V HN 1.146 nan 8.190 nan 0.000 0.424 42 D N 2.257 122.681 120.400 0.039 0.000 2.592 42 D HA 0.326 4.963 4.640 -0.005 0.000 0.259 42 D C 0.598 176.888 176.300 -0.018 0.000 1.144 42 D CA -0.816 53.193 54.000 0.016 0.000 1.080 42 D CB 0.597 41.412 40.800 0.026 0.000 1.225 42 D HN 0.162 nan 8.370 nan 0.000 0.619 43 N N -0.570 118.105 118.700 -0.042 0.000 2.289 43 N HA -0.126 4.612 4.740 -0.005 0.000 0.184 43 N C 1.161 176.585 175.510 -0.143 0.000 1.016 43 N CA 0.895 53.898 53.050 -0.078 0.000 0.872 43 N CB -0.185 38.257 38.487 -0.076 0.000 0.973 43 N HN 0.525 nan 8.380 nan 0.000 0.433 44 Q N 0.015 119.708 119.800 -0.178 0.000 2.403 44 Q HA 0.144 4.481 4.340 -0.005 0.000 0.203 44 Q C -0.210 175.589 176.000 -0.336 0.000 0.932 44 Q CA -0.155 55.417 55.803 -0.385 0.000 0.945 44 Q CB 0.408 28.866 28.738 -0.466 0.000 1.045 44 Q HN 0.024 nan 8.270 nan 0.000 0.511 45 L N 0.585 121.743 121.223 -0.108 0.000 4.140 45 L HA -0.202 4.135 4.340 -0.005 0.000 0.406 45 L C -0.761 176.197 176.870 0.145 0.000 1.175 45 L CA 0.589 55.445 54.840 0.027 0.000 0.939 45 L CB -2.344 39.727 42.059 0.019 0.000 2.105 45 L HN 0.330 nan 8.230 nan 0.000 0.803 46 N N 0.633 119.425 118.700 0.153 0.000 2.479 46 N HA 0.448 5.185 4.740 -0.005 0.000 0.257 46 N C 0.335 175.928 175.510 0.138 0.000 1.232 46 N CA -0.015 53.156 53.050 0.203 0.000 0.920 46 N CB 1.199 39.806 38.487 0.200 0.000 1.105 46 N HN 0.124 nan 8.380 nan 0.000 0.444 47 I N 1.413 122.055 120.570 0.119 0.000 2.647 47 I HA 0.322 4.489 4.170 -0.005 0.000 0.295 47 I C -0.351 175.780 176.117 0.023 0.000 1.078 47 I CA -0.747 60.599 61.300 0.076 0.000 1.048 47 I CB 1.858 39.900 38.000 0.070 0.000 1.239 47 I HN 0.034 nan 8.210 nan 0.000 0.421 48 V N 6.379 126.292 119.914 -0.002 0.000 2.495 48 V HA 0.526 4.643 4.120 -0.005 0.000 0.298 48 V C -0.039 176.006 176.094 -0.082 0.000 1.031 48 V CA -0.600 61.620 62.300 -0.133 0.000 0.871 48 V CB 2.298 34.062 31.823 -0.099 0.000 0.988 48 V HN 0.433 nan 8.190 nan 0.000 0.432 49 L N 3.778 124.899 121.223 -0.171 0.000 2.334 49 L HA 0.874 5.212 4.340 -0.005 0.000 0.276 49 L C 0.203 176.996 176.870 -0.129 0.000 1.014 49 L CA -0.609 54.186 54.840 -0.075 0.000 0.815 49 L CB 1.984 44.021 42.059 -0.036 0.000 1.268 49 L HN 0.737 nan 8.230 nan 0.000 0.428 50 A N 1.842 124.630 122.820 -0.053 0.000 2.324 50 A HA 0.500 4.817 4.320 -0.005 0.000 0.330 50 A C 0.027 177.604 177.584 -0.010 0.000 1.165 50 A CA -0.546 51.434 52.037 -0.095 0.000 0.813 50 A CB 0.564 19.514 19.000 -0.084 0.000 1.197 50 A HN 0.854 nan 8.150 nan 0.000 0.484 51 N N -0.683 118.016 118.700 -0.002 0.000 2.686 51 N HA -0.181 4.556 4.740 -0.005 0.000 0.261 51 N C 0.013 175.563 175.510 0.067 0.000 1.001 51 N CA 1.150 54.220 53.050 0.034 0.000 0.764 51 N CB -1.026 37.472 38.487 0.019 0.000 0.898 51 N HN 1.116 nan 8.380 nan 0.000 0.544 52 A N 0.155 123.050 122.820 0.124 0.000 2.282 52 A HA 0.805 5.122 4.320 -0.005 0.000 0.319 52 A C 0.530 178.268 177.584 0.256 0.000 1.121 52 A CA 0.029 52.182 52.037 0.193 0.000 0.836 52 A CB 1.187 20.336 19.000 0.248 0.000 1.146 52 A HN 0.541 nan 8.150 nan 0.000 0.494 53 S N 0.413 116.240 115.700 0.211 0.000 2.569 53 S HA 0.664 5.132 4.470 -0.005 0.000 0.280 53 S C -0.656 173.922 174.600 -0.037 0.000 1.111 53 S CA -0.859 57.423 58.200 0.136 0.000 0.887 53 S CB 1.385 64.602 63.200 0.027 0.000 1.095 53 S HN 1.017 nan 8.310 nan 0.000 0.476 54 N N 0.897 119.487 118.700 -0.183 0.000 2.538 54 N HA 0.479 5.216 4.740 -0.005 0.000 0.292 54 N C 0.449 175.824 175.510 -0.224 0.000 1.262 54 N CA -0.919 51.825 53.050 -0.510 0.000 0.976 54 N CB 0.106 38.180 38.487 -0.688 0.000 1.161 54 N HN 0.437 nan 8.380 nan 0.000 0.598 55 K N -0.482 119.793 120.400 -0.208 0.000 2.147 55 K HA 0.114 4.431 4.320 -0.005 0.000 0.205 55 K C 1.404 177.960 176.600 -0.074 0.000 1.049 55 K CA 1.381 57.602 56.287 -0.111 0.000 0.936 55 K CB -0.859 31.588 32.500 -0.089 0.000 0.722 55 K HN 0.692 nan 8.250 nan 0.000 0.446 56 A N -0.672 122.108 122.820 -0.068 0.000 2.235 56 A HA 0.252 4.569 4.320 -0.005 0.000 0.208 56 A C 1.356 178.917 177.584 -0.038 0.000 1.172 56 A CA 0.986 53.001 52.037 -0.037 0.000 0.786 56 A CB -0.676 18.316 19.000 -0.014 0.000 0.804 56 A HN 0.377 nan 8.150 nan 0.000 0.479 57 G N -0.766 108.003 108.800 -0.051 0.000 2.179 57 G HA2 -0.251 3.706 3.960 -0.005 0.000 0.260 57 G HA3 -0.251 3.706 3.960 -0.005 0.000 0.260 57 G C -0.091 174.765 174.900 -0.073 0.000 0.977 57 G CA 0.323 45.392 45.100 -0.053 0.000 0.641 57 G HN 0.662 nan 8.290 nan 0.000 0.533 58 E N 0.624 120.783 120.200 -0.070 0.000 2.354 58 E HA 0.490 4.837 4.350 -0.005 0.000 0.269 58 E C 0.172 176.613 176.600 -0.265 0.000 1.036 58 E CA 0.087 56.376 56.400 -0.186 0.000 0.876 58 E CB 0.753 30.390 29.700 -0.106 0.000 1.009 58 E HN 0.321 nan 8.360 nan 0.000 0.416 59 K N 2.233 122.329 120.400 -0.506 0.000 2.259 59 K HA 0.525 4.842 4.320 -0.005 0.000 0.252 59 K C -1.091 175.107 176.600 -0.670 0.000 0.936 59 K CA -0.640 55.434 56.287 -0.355 0.000 0.810 59 K CB 1.290 33.678 32.500 -0.185 0.000 1.143 59 K HN 0.307 nan 8.250 nan 0.000 0.427 60 F N 0.730 120.711 119.950 0.052 0.000 2.581 60 F HA 0.234 4.759 4.527 -0.004 0.000 0.311 60 F C 1.321 177.117 175.800 -0.008 0.000 1.113 60 F CA -0.972 57.045 58.000 0.028 0.000 0.935 60 F CB 1.432 40.452 39.000 0.034 0.000 1.232 60 F HN 0.569 nan 8.300 nan 0.000 0.445 61 N N 1.657 120.439 118.700 0.135 0.000 2.166 61 N HA -0.057 4.680 4.740 -0.005 0.000 0.186 61 N C -0.075 175.423 175.510 -0.019 0.000 1.019 61 N CA 1.194 54.269 53.050 0.042 0.000 0.856 61 N CB 0.256 38.760 38.487 0.028 0.000 0.993 61 N HN 0.589 nan 8.380 nan 0.000 0.426 62 R N -0.109 120.385 120.500 -0.010 0.000 2.604 62 R HA 0.456 4.793 4.340 -0.005 0.000 0.281 62 R C -1.568 174.592 176.300 -0.234 0.000 1.020 62 R CA -0.636 55.334 56.100 -0.216 0.000 0.899 62 R CB 2.725 32.844 30.300 -0.302 0.000 1.205 62 R HN -0.172 nan 8.270 nan 0.000 0.450 63 V N 3.966 123.628 119.914 -0.421 0.000 2.443 63 V HA 0.440 4.557 4.120 -0.005 0.000 0.293 63 V C -1.082 174.701 176.094 -0.517 0.000 1.021 63 V CA -0.711 61.341 62.300 -0.413 0.000 0.848 63 V CB 1.450 33.014 31.823 -0.432 0.000 0.998 63 V HN 0.554 nan 8.190 nan 0.000 0.424 64 F N 5.508 125.359 119.950 -0.165 0.000 2.334 64 F HA 0.593 5.117 4.527 -0.005 0.000 0.367 64 F C 0.428 176.162 175.800 -0.110 0.000 1.115 64 F CA -0.271 57.673 58.000 -0.093 0.000 1.116 64 F CB 0.651 39.612 39.000 -0.065 0.000 1.230 64 F HN 0.269 nan 8.300 nan 0.000 0.484 68 R N 0.203 120.244 120.500 -0.764 0.000 2.159 68 R HA -0.043 4.294 4.340 -0.005 0.000 0.237 68 R C 0.487 176.453 176.300 -0.557 0.000 1.131 68 R CA 2.260 57.959 56.100 -0.667 0.000 0.982 68 R CB -0.305 29.506 30.300 -0.816 0.000 0.868 68 R HN 0.543 nan 8.270 nan 0.000 0.453 69 Y N -0.625 119.610 120.300 -0.108 0.000 2.485 69 Y HA 0.243 4.790 4.550 -0.004 0.000 0.260 69 Y C 0.266 176.168 175.900 0.003 0.000 1.173 69 Y CA -0.287 57.788 58.100 -0.042 0.000 1.252 69 Y CB 0.572 39.003 38.460 -0.048 0.000 1.123 69 Y HN -0.111 nan 8.280 nan 0.000 0.524 70 I N 0.319 120.952 120.570 0.106 0.000 2.312 70 I HA 0.054 4.222 4.170 -0.005 0.000 0.291 70 I C 0.664 176.849 176.117 0.113 0.000 1.031 70 I CA -0.183 61.187 61.300 0.116 0.000 1.293 70 I CB 1.330 39.417 38.000 0.146 0.000 1.403 70 I HN -0.034 nan 8.210 nan 0.000 0.484 71 V N 5.640 125.607 119.914 0.089 0.000 2.379 71 V HA -0.020 4.097 4.120 -0.005 0.000 0.243 71 V C 0.531 176.765 176.094 0.233 0.000 1.035 71 V CA 1.057 63.440 62.300 0.139 0.000 1.035 71 V CB -0.576 31.332 31.823 0.142 0.000 0.673 71 V HN 0.844 nan 8.190 nan 0.000 0.457 72 H N -1.918 117.210 119.070 0.096 0.000 3.014 72 H HA 0.522 5.075 4.556 -0.005 0.000 0.337 72 H C -1.892 173.461 175.328 0.042 0.000 1.320 72 H CA -1.143 54.949 56.048 0.073 0.000 1.128 72 H CB 1.722 31.506 29.762 0.037 0.000 1.862 72 H HN 0.026 nan 8.280 nan 0.000 0.536 73 I N 2.427 123.051 120.570 0.090 0.000 2.498 73 I HA 0.265 4.432 4.170 -0.005 0.000 0.290 73 I C -0.851 175.283 176.117 0.027 0.000 1.032 73 I CA -0.495 60.812 61.300 0.012 0.000 1.073 73 I CB 1.663 39.647 38.000 -0.026 0.000 1.251 73 I HN 0.569 nan 8.210 nan 0.000 0.426 74 D N 3.709 124.139 120.400 0.051 0.000 2.350 74 D HA 0.265 4.903 4.640 -0.005 0.000 0.245 74 D C -0.235 176.074 176.300 0.015 0.000 1.036 74 D CA -0.407 53.621 54.000 0.048 0.000 0.848 74 D CB 2.275 43.135 40.800 0.100 0.000 1.307 74 D HN 0.243 nan 8.370 nan 0.000 0.469 75 S N -0.330 115.370 115.700 -0.001 0.000 2.564 75 S HA 0.245 4.713 4.470 -0.005 0.000 0.278 75 S C 1.145 175.754 174.600 0.015 0.000 1.333 75 S CA -0.233 57.969 58.200 0.003 0.000 1.048 75 S CB 0.398 63.596 63.200 -0.003 0.000 0.900 75 S HN 0.556 nan 8.310 nan 0.000 0.505 76 T N 0.646 115.212 114.554 0.019 0.000 3.003 76 T HA 0.326 4.673 4.350 -0.005 0.000 0.261 76 T C 0.081 174.793 174.700 0.020 0.000 1.003 76 T CA -0.307 61.806 62.100 0.021 0.000 0.917 76 T CB -0.007 68.875 68.868 0.023 0.000 1.084 76 T HN 0.575 nan 8.240 nan 0.000 0.522 77 E N 2.539 122.752 120.200 0.022 0.000 2.249 77 E HA 0.382 4.729 4.350 -0.005 0.000 0.280 77 E C 0.119 176.730 176.600 0.019 0.000 1.016 77 E CA -0.923 55.491 56.400 0.023 0.000 0.830 77 E CB 1.225 30.944 29.700 0.031 0.000 1.081 77 E HN 0.428 nan 8.360 nan 0.000 0.395 78 R N 2.359 122.869 120.500 0.017 0.000 2.577 78 R HA 0.394 4.731 4.340 -0.005 0.000 0.269 78 R C 0.056 176.359 176.300 0.004 0.000 1.084 78 R CA -0.890 55.217 56.100 0.011 0.000 1.163 78 R CB 0.610 30.916 30.300 0.010 0.000 1.100 78 R HN 0.265 nan 8.270 nan 0.000 0.547 79 R N 0.938 121.436 120.500 -0.004 0.000 2.738 79 R HA 0.205 4.542 4.340 -0.005 0.000 0.268 79 R C 0.536 176.800 176.300 -0.060 0.000 1.062 79 R CA -0.453 55.633 56.100 -0.023 0.000 1.158 79 R CB 0.115 30.407 30.300 -0.013 0.000 1.046 79 R HN 0.592 nan 8.270 nan 0.000 0.493 80 I N 1.658 122.138 120.570 -0.149 0.000 2.752 80 I HA -0.143 4.024 4.170 -0.005 0.000 0.287 80 I C 1.350 177.367 176.117 -0.167 0.000 1.188 80 I CA 0.282 61.445 61.300 -0.229 0.000 1.427 80 I CB 0.259 37.899 38.000 -0.599 0.000 1.365 80 I HN 0.456 nan 8.210 nan 0.000 0.585 84 E N 1.356 121.538 120.200 -0.030 0.000 2.110 84 E HA -0.119 4.228 4.350 -0.005 0.000 0.193 84 E C 1.338 178.033 176.600 0.158 0.000 0.988 84 E CA 1.550 58.007 56.400 0.095 0.000 0.804 84 E CB -0.173 29.646 29.700 0.200 0.000 0.745 84 E HN 0.248 nan 8.360 nan 0.000 0.458 85 F N 0.562 120.423 119.950 -0.149 0.000 2.095 85 F HA -0.152 4.372 4.527 -0.004 0.000 0.298 85 F C 2.076 177.886 175.800 0.016 0.000 1.104 85 F CA 1.875 59.721 58.000 -0.257 0.000 1.232 85 F CB -0.668 38.044 39.000 -0.480 0.000 0.987 85 F HN 0.123 nan 8.300 nan 0.000 0.475 86 A N 0.207 123.121 122.820 0.157 0.000 1.902 86 A HA -0.247 4.070 4.320 -0.005 0.000 0.217 86 A C 2.286 179.888 177.584 0.030 0.000 1.181 86 A CA 1.914 54.028 52.037 0.129 0.000 0.623 86 A CB -0.926 18.190 19.000 0.192 0.000 0.818 86 A HN 0.493 nan 8.150 nan 0.000 0.443 87 K N -0.886 119.525 120.400 0.019 0.000 2.020 87 K HA -0.241 4.077 4.320 -0.005 0.000 0.212 87 K C 2.132 178.730 176.600 -0.003 0.000 1.050 87 K CA 1.825 58.120 56.287 0.013 0.000 0.929 87 K CB -0.165 32.344 32.500 0.015 0.000 0.714 87 K HN 0.409 nan 8.250 nan 0.000 0.443 88 Q N -0.180 119.617 119.800 -0.006 0.000 2.172 88 Q HA -0.038 4.299 4.340 -0.005 0.000 0.200 88 Q C 2.083 178.023 176.000 -0.099 0.000 0.964 88 Q CA 1.381 57.161 55.803 -0.039 0.000 0.855 88 Q CB -0.305 28.445 28.738 0.021 0.000 0.918 88 Q HN 0.450 nan 8.270 nan 0.000 0.444 89 A N 1.224 123.942 122.820 -0.170 0.000 1.972 89 A HA -0.175 4.142 4.320 -0.005 0.000 0.219 89 A C 2.043 179.694 177.584 0.113 0.000 1.169 89 A CA 1.263 53.276 52.037 -0.039 0.000 0.635 89 A CB -0.278 18.670 19.000 -0.087 0.000 0.810 89 A HN 0.147 nan 8.150 nan 0.000 0.446 90 E N 0.389 120.625 120.200 0.060 0.000 2.160 90 E HA -0.176 4.171 4.350 -0.005 0.000 0.195 90 E C 1.789 178.396 176.600 0.013 0.000 0.991 90 E CA 1.264 57.705 56.400 0.067 0.000 0.810 90 E CB -0.194 29.532 29.700 0.045 0.000 0.742 90 E HN 0.689 nan 8.360 nan 0.000 0.466 91 K N -0.399 119.978 120.400 -0.038 0.000 2.288 91 K HA 0.021 4.338 4.320 -0.005 0.000 0.201 91 K C 2.008 178.520 176.600 -0.146 0.000 1.048 91 K CA 0.627 56.870 56.287 -0.074 0.000 0.956 91 K CB 0.200 32.653 32.500 -0.077 0.000 0.746 91 K HN 0.149 nan 8.250 nan 0.000 0.461 92 I N -0.966 119.451 120.570 -0.255 0.000 3.339 92 I HA 0.002 4.169 4.170 -0.005 0.000 0.285 92 I C -0.075 175.631 176.117 -0.685 0.000 1.201 92 I CA 0.266 61.234 61.300 -0.554 0.000 1.434 92 I CB 0.575 38.052 38.000 -0.870 0.000 1.152 92 I HN -0.071 nan 8.210 nan 0.000 0.443 93 F N 1.743 121.690 119.950 -0.006 0.000 2.531 93 F HA 0.400 4.924 4.527 -0.005 0.000 0.333 93 F C -2.487 173.318 175.800 0.008 0.000 1.292 93 F CA -2.514 55.490 58.000 0.008 0.000 1.184 93 F CB -0.286 38.725 39.000 0.019 0.000 1.426 93 F HN -0.276 nan 8.300 nan 0.000 0.559 94 P HA 0.116 nan 4.420 nan 0.000 0.258 94 P C 0.747 178.098 177.300 0.085 0.000 1.172 94 P CA 1.079 64.223 63.100 0.073 0.000 0.762 94 P CB 0.351 32.071 31.700 0.033 0.000 0.764 98 K N 3.324 123.777 120.400 0.088 0.000 2.426 98 K HA 0.574 4.891 4.320 -0.005 0.000 0.254 98 K C -1.558 175.113 176.600 0.118 0.000 0.936 98 K CA -0.846 55.493 56.287 0.087 0.000 0.801 98 K CB 2.600 35.121 32.500 0.035 0.000 1.139 98 K HN 0.689 nan 8.250 nan 0.000 0.424 99 Y N 4.747 125.073 120.300 0.044 0.000 2.383 99 Y HA 0.248 4.795 4.550 -0.005 0.000 0.344 99 Y C -0.647 175.269 175.900 0.027 0.000 0.986 99 Y CA -1.069 57.057 58.100 0.044 0.000 1.175 99 Y CB 0.531 39.019 38.460 0.046 0.000 1.152 99 Y HN 0.406 nan 8.280 nan 0.000 0.511 100 I N 7.136 127.294 120.570 -0.687 0.000 2.307 100 I HA 0.103 4.270 4.170 -0.005 0.000 0.287 100 I C 1.233 176.902 176.117 -0.746 0.000 1.054 100 I CA -0.068 60.923 61.300 -0.515 0.000 1.218 100 I CB 0.817 38.657 38.000 -0.268 0.000 1.398 100 I HN 0.803 nan 8.210 nan 0.000 0.475 101 E N 4.544 124.389 120.200 -0.592 0.000 2.204 101 E HA -0.221 4.126 4.350 -0.005 0.000 0.195 101 E C 1.607 178.121 176.600 -0.143 0.000 0.990 101 E CA 0.996 57.215 56.400 -0.301 0.000 0.821 101 E CB 0.370 30.070 29.700 0.000 0.000 0.750 101 E HN 0.662 nan 8.360 nan 0.000 0.477 102 E N -0.488 119.631 120.200 -0.134 0.000 2.171 102 E HA -0.190 4.157 4.350 -0.005 0.000 0.197 102 E C 1.151 177.707 176.600 -0.073 0.000 0.997 102 E CA 1.805 58.157 56.400 -0.079 0.000 0.810 102 E CB 0.130 29.785 29.700 -0.074 0.000 0.738 102 E HN 0.364 nan 8.360 nan 0.000 0.467 103 T N -3.232 111.258 114.554 -0.106 0.000 3.087 103 T HA 0.119 4.466 4.350 -0.005 0.000 0.283 103 T C 0.275 174.935 174.700 -0.066 0.000 0.956 103 T CA 0.209 62.266 62.100 -0.072 0.000 0.894 103 T CB 0.129 68.956 68.868 -0.068 0.000 1.160 103 T HN 0.177 nan 8.240 nan 0.000 0.532 104 N N 0.269 118.903 118.700 -0.109 0.000 2.783 104 N HA -0.144 4.593 4.740 -0.005 0.000 0.247 104 N C -0.838 174.666 175.510 -0.010 0.000 1.089 104 N CA 0.530 53.575 53.050 -0.008 0.000 0.690 104 N CB -1.761 36.774 38.487 0.080 0.000 0.991 104 N HN 0.476 nan 8.380 nan 0.000 0.552 105 V N -0.089 119.741 119.914 -0.140 0.000 2.919 105 V HA 0.693 4.810 4.120 -0.005 0.000 0.316 105 V C 0.270 176.328 176.094 -0.060 0.000 1.077 105 V CA -0.825 61.430 62.300 -0.075 0.000 0.977 105 V CB 2.227 33.999 31.823 -0.085 0.000 1.039 105 V HN -0.017 nan 8.190 nan 0.000 0.441 106 V N 4.274 124.207 119.914 0.032 0.000 2.448 106 V HA 0.484 4.601 4.120 -0.005 0.000 0.295 106 V C -0.403 175.731 176.094 0.065 0.000 1.025 106 V CA -0.447 61.929 62.300 0.125 0.000 0.859 106 V CB 1.592 33.600 31.823 0.308 0.000 0.988 106 V HN 0.580 nan 8.190 nan 0.000 0.431 107 L N 6.008 127.255 121.223 0.041 0.000 2.309 107 L HA 0.629 4.967 4.340 -0.005 0.000 0.282 107 L C -0.597 176.276 176.870 0.006 0.000 1.036 107 L CA -0.429 54.414 54.840 0.005 0.000 0.806 107 L CB 1.660 43.710 42.059 -0.015 0.000 1.220 107 L HN 0.473 nan 8.230 nan 0.000 0.429 108 I N 2.784 123.325 120.570 -0.049 0.000 2.466 108 I HA 0.495 4.663 4.170 -0.005 0.000 0.279 108 I C 0.690 176.726 176.117 -0.135 0.000 1.033 108 I CA -0.251 60.969 61.300 -0.133 0.000 1.123 108 I CB 1.327 39.135 38.000 -0.320 0.000 1.237 108 I HN 0.872 nan 8.210 nan 0.000 0.460 109 G N 5.679 114.434 108.800 -0.075 0.000 2.598 109 G HA2 -0.263 3.694 3.960 -0.005 0.000 0.244 109 G HA3 -0.263 3.694 3.960 -0.005 0.000 0.244 109 G C 0.291 175.168 174.900 -0.039 0.000 1.302 109 G CA 0.327 45.397 45.100 -0.050 0.000 0.903 109 G HN 0.781 nan 8.290 nan 0.000 0.575 110 D N -0.604 119.776 120.400 -0.032 0.000 2.407 110 D HA 0.098 4.736 4.640 -0.005 0.000 0.208 110 D C 1.429 177.710 176.300 -0.032 0.000 1.083 110 D CA 0.754 54.738 54.000 -0.027 0.000 0.844 110 D CB 0.182 40.971 40.800 -0.017 0.000 0.967 110 D HN 0.617 nan 8.370 nan 0.000 0.506 111 K N 0.236 120.612 120.400 -0.040 0.000 2.413 111 K HA 0.280 4.597 4.320 -0.005 0.000 0.204 111 K C -0.302 176.269 176.600 -0.049 0.000 1.041 111 K CA -0.121 56.143 56.287 -0.038 0.000 1.082 111 K CB 2.487 34.969 32.500 -0.031 0.000 0.871 111 K HN -0.083 nan 8.250 nan 0.000 0.535 112 V N 1.579 121.455 119.914 -0.064 0.000 2.656 112 V HA 0.409 4.526 4.120 -0.005 0.000 0.307 112 V C -0.780 175.278 176.094 -0.061 0.000 1.051 112 V CA -0.941 61.316 62.300 -0.072 0.000 0.893 112 V CB 2.067 33.824 31.823 -0.110 0.000 0.999 112 V HN 0.127 nan 8.190 nan 0.000 0.426 113 R N 2.868 123.335 120.500 -0.055 0.000 2.575 113 R HA 0.812 5.150 4.340 -0.005 0.000 0.293 113 R C -2.053 174.210 176.300 -0.061 0.000 0.983 113 R CA -0.411 55.660 56.100 -0.050 0.000 0.887 113 R CB 2.222 32.490 30.300 -0.053 0.000 1.184 113 R HN 0.539 nan 8.270 nan 0.000 0.445 114 V N 3.694 123.575 119.914 -0.055 0.000 2.444 114 V HA 0.382 4.499 4.120 -0.005 0.000 0.294 114 V C -0.046 175.985 176.094 -0.106 0.000 1.022 114 V CA -0.633 61.600 62.300 -0.112 0.000 0.850 114 V CB 1.484 33.196 31.823 -0.184 0.000 0.992 114 V HN 0.963 nan 8.190 nan 0.000 0.426 115 S N 2.541 118.183 115.700 -0.096 0.000 2.767 115 S HA 0.418 4.885 4.470 -0.005 0.000 0.300 115 S C 0.876 175.482 174.600 0.010 0.000 1.123 115 S CA -0.156 58.014 58.200 -0.052 0.000 0.992 115 S CB 1.497 64.668 63.200 -0.049 0.000 1.138 115 S HN 0.873 nan 8.310 nan 0.000 0.550 116 E N -0.096 120.117 120.200 0.022 0.000 2.472 116 E HA -0.051 4.296 4.350 -0.005 0.000 0.200 116 E C 1.324 178.041 176.600 0.194 0.000 1.046 116 E CA 0.936 57.377 56.400 0.068 0.000 0.871 116 E CB -0.720 28.985 29.700 0.008 0.000 0.806 116 E HN 0.803 nan 8.360 nan 0.000 0.533 117 I N -3.416 117.209 120.570 0.092 0.000 4.025 117 I HA 0.531 4.698 4.170 -0.005 0.000 0.336 117 I C 0.541 176.559 176.117 -0.165 0.000 1.390 117 I CA -0.209 61.119 61.300 0.046 0.000 1.099 117 I CB 0.956 38.955 38.000 -0.001 0.000 1.049 117 I HN 0.075 nan 8.210 nan 0.000 0.394 118 G N 0.529 109.107 108.800 -0.371 0.000 2.337 118 G HA2 0.315 4.272 3.960 -0.005 0.000 0.298 118 G HA3 0.315 4.272 3.960 -0.005 0.000 0.298 118 G C -1.741 172.862 174.900 -0.494 0.000 1.335 118 G CA -0.539 44.158 45.100 -0.672 0.000 0.875 118 G HN -0.077 nan 8.290 nan 0.000 0.579 119 V N 0.657 120.314 119.914 -0.428 0.000 2.435 119 V HA 0.583 4.700 4.120 -0.005 0.000 0.290 119 V C 0.018 176.020 176.094 -0.153 0.000 1.030 119 V CA -0.562 61.594 62.300 -0.240 0.000 0.881 119 V CB 1.583 33.300 31.823 -0.176 0.000 0.983 119 V HN 0.691 nan 8.190 nan 0.000 0.445 120 E N 2.481 122.616 120.200 -0.109 0.000 2.179 120 E HA 0.718 5.066 4.350 -0.005 0.000 0.275 120 E C 0.184 176.747 176.600 -0.062 0.000 0.945 120 E CA -0.087 56.264 56.400 -0.081 0.000 0.792 120 E CB 2.131 31.789 29.700 -0.071 0.000 1.125 120 E HN 1.025 nan 8.360 nan 0.000 0.397 121 G N 0.377 109.146 108.800 -0.051 0.000 2.353 121 G HA2 0.173 4.130 3.960 -0.005 0.000 0.424 121 G HA3 0.173 4.130 3.960 -0.005 0.000 0.424 121 G C -1.110 173.772 174.900 -0.029 0.000 1.320 121 G CA -0.477 44.599 45.100 -0.040 0.000 0.995 121 G HN 0.676 nan 8.290 nan 0.000 0.580 122 V N -2.715 117.187 119.914 -0.020 0.000 3.181 122 V HA 1.110 5.227 4.120 -0.005 0.000 0.308 122 V C 0.845 176.938 176.094 -0.001 0.000 1.214 122 V CA 0.169 62.464 62.300 -0.009 0.000 1.053 122 V CB 1.056 32.874 31.823 -0.009 0.000 1.069 122 V HN 3.107 nan 8.190 nan 0.000 0.441 123 G N 1.572 110.378 108.800 0.011 0.000 2.525 123 G HA2 0.035 3.993 3.960 -0.005 0.000 0.685 123 G HA3 0.035 3.993 3.960 -0.005 0.000 0.685 123 G C -2.385 172.538 174.900 0.039 0.000 1.290 123 G CA -0.046 45.066 45.100 0.020 0.000 0.915 123 G HN 0.727 nan 8.290 nan 0.000 0.548 124 P HA -0.002 nan 4.420 nan 0.000 0.216 124 P C 2.170 179.546 177.300 0.128 0.000 1.150 124 P CA 1.565 64.715 63.100 0.083 0.000 0.837 124 P CB 0.090 31.838 31.700 0.080 0.000 0.786 125 V N 0.181 120.157 119.914 0.105 0.000 2.295 125 V HA -0.256 3.861 4.120 -0.005 0.000 0.246 125 V C 2.449 178.572 176.094 0.049 0.000 1.049 125 V CA 2.282 64.639 62.300 0.095 0.000 1.024 125 V CB -1.681 30.104 31.823 -0.063 0.000 0.648 125 V HN 0.097 nan 8.190 nan 0.000 0.447 126 A N -0.471 122.359 122.820 0.017 0.000 1.908 126 A HA -0.214 4.103 4.320 -0.005 0.000 0.218 126 A C 2.181 179.809 177.584 0.072 0.000 1.181 126 A CA 1.725 53.773 52.037 0.018 0.000 0.627 126 A CB -0.447 18.550 19.000 -0.004 0.000 0.818 126 A HN 0.524 nan 8.150 nan 0.000 0.445 127 E N -0.471 119.779 120.200 0.083 0.000 2.077 127 E HA -0.200 4.147 4.350 -0.005 0.000 0.193 127 E C 2.152 178.842 176.600 0.150 0.000 0.989 127 E CA 1.447 57.905 56.400 0.096 0.000 0.800 127 E CB -0.333 29.413 29.700 0.077 0.000 0.746 127 E HN 0.527 nan 8.360 nan 0.000 0.452 128 R N 1.089 121.715 120.500 0.210 0.000 2.115 128 R HA 0.018 4.355 4.340 -0.005 0.000 0.230 128 R C 1.981 178.502 176.300 0.369 0.000 1.111 128 R CA 1.449 57.715 56.100 0.275 0.000 0.976 128 R CB -0.624 29.880 30.300 0.340 0.000 0.870 128 R HN 0.123 nan 8.270 nan 0.000 0.445 129 A N 0.521 123.576 122.820 0.392 0.000 1.929 129 A HA -0.086 4.231 4.320 -0.005 0.000 0.216 129 A C 1.898 179.731 177.584 0.415 0.000 1.176 129 A CA 1.363 53.670 52.037 0.449 0.000 0.628 129 A CB -0.308 18.875 19.000 0.304 0.000 0.816 129 A HN 0.349 nan 8.150 nan 0.000 0.444 130 K N -0.489 120.059 120.400 0.246 0.000 2.097 130 K HA -0.105 4.212 4.320 -0.005 0.000 0.206 130 K C 2.229 178.993 176.600 0.274 0.000 1.049 130 K CA 1.450 57.849 56.287 0.188 0.000 0.933 130 K CB -0.158 32.389 32.500 0.077 0.000 0.717 130 K HN 0.375 nan 8.250 nan 0.000 0.442 131 R N 0.739 121.383 120.500 0.241 0.000 2.115 131 R HA -0.009 4.328 4.340 -0.005 0.000 0.230 131 R C 2.342 178.806 176.300 0.274 0.000 1.111 131 R CA 0.672 56.902 56.100 0.217 0.000 0.976 131 R CB -0.187 30.204 30.300 0.151 0.000 0.870 131 R HN 0.179 nan 8.270 nan 0.000 0.445 132 L N -0.079 121.352 121.223 0.348 0.000 2.056 132 L HA -0.162 4.175 4.340 -0.005 0.000 0.207 132 L C 2.046 179.299 176.870 0.639 0.000 1.078 132 L CA 1.330 56.408 54.840 0.397 0.000 0.749 132 L CB -0.220 42.050 42.059 0.352 0.000 0.901 132 L HN 0.155 nan 8.230 nan 0.000 0.433 133 F N 1.247 121.521 119.950 0.540 0.000 2.069 133 F HA -0.319 4.205 4.527 -0.005 0.000 0.298 133 F C 2.391 178.383 175.800 0.320 0.000 1.113 133 F CA 2.181 60.425 58.000 0.406 0.000 1.214 133 F CB -0.034 39.055 39.000 0.148 0.000 0.978 133 F HN 0.112 nan 8.300 nan 0.000 0.474 134 E N -0.301 120.204 120.200 0.509 0.000 2.118 134 E HA -0.230 4.117 4.350 -0.005 0.000 0.195 134 E C 2.097 178.839 176.600 0.237 0.000 0.992 134 E CA 1.270 57.868 56.400 0.331 0.000 0.804 134 E CB -0.170 29.672 29.700 0.237 0.000 0.741 134 E HN 0.388 nan 8.360 nan 0.000 0.458 135 E N 0.102 120.444 120.200 0.236 0.000 2.077 135 E HA -0.159 4.188 4.350 -0.005 0.000 0.193 135 E C 1.859 178.503 176.600 0.073 0.000 0.989 135 E CA 0.924 57.389 56.400 0.110 0.000 0.800 135 E CB -0.246 29.478 29.700 0.040 0.000 0.746 135 E HN 0.277 nan 8.360 nan 0.000 0.452 136 F N 0.874 120.840 119.950 0.027 0.000 2.134 136 F HA -0.133 4.391 4.527 -0.005 0.000 0.299 136 F C 2.402 178.178 175.800 -0.041 0.000 1.097 136 F CA 0.834 58.816 58.000 -0.030 0.000 1.264 136 F CB -0.449 38.493 39.000 -0.096 0.000 1.001 136 F HN -0.025 nan 8.300 nan 0.000 0.479 137 L N -0.291 121.037 121.223 0.175 0.000 2.131 137 L HA -0.222 4.116 4.340 -0.005 0.000 0.210 137 L C 2.115 179.038 176.870 0.087 0.000 1.092 137 L CA 1.399 56.308 54.840 0.116 0.000 0.759 137 L CB -0.640 41.511 42.059 0.153 0.000 0.903 137 L HN 0.095 nan 8.230 nan 0.000 0.435 138 K N -0.458 119.989 120.400 0.079 0.000 2.439 138 K HA -0.026 4.291 4.320 -0.005 0.000 0.197 138 K C 0.834 177.445 176.600 0.019 0.000 1.041 138 K CA 0.213 56.528 56.287 0.047 0.000 0.970 138 K CB 0.096 32.622 32.500 0.042 0.000 0.773 138 K HN 0.118 nan 8.250 nan 0.000 0.479 139 R N 0.000 120.501 120.500 0.002 0.000 2.786 139 R HA 0.000 4.337 4.340 -0.005 0.000 0.208 139 R CA 0.000 56.087 56.100 -0.022 0.000 0.921 139 R CB 0.000 30.256 30.300 -0.073 0.000 0.687 139 R HN 0.000 nan 8.270 nan 0.000 0.535