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_S 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 0.000 175.801 175.800 0.002 0.000 0.967 12 F CA 0.000 58.002 58.000 0.003 0.000 1.383 12 F CB 0.000 39.008 39.000 0.013 0.000 1.145 13 V N 1.010 120.972 119.914 0.080 0.000 2.332 13 V HA -0.310 3.828 4.120 0.029 0.000 0.248 13 V C 2.709 178.859 176.094 0.093 0.000 1.055 13 V CA 2.776 65.124 62.300 0.080 0.000 1.038 13 V CB -0.830 30.994 31.823 0.001 0.000 0.651 13 V HN 0.670 nan 8.190 nan 0.000 0.450 14 A N 0.039 122.903 122.820 0.073 0.000 1.883 14 A HA -0.261 4.077 4.320 0.029 0.000 0.217 14 A C 2.103 179.725 177.584 0.063 0.000 1.186 14 A CA 2.100 54.168 52.037 0.052 0.000 0.624 14 A CB -0.555 18.464 19.000 0.031 0.000 0.822 14 A HN 0.587 nan 8.150 nan 0.000 0.444 15 E N 0.223 120.478 120.200 0.093 0.000 2.110 15 E HA -0.113 4.254 4.350 0.029 0.000 0.193 15 E C 1.860 178.496 176.600 0.060 0.000 0.988 15 E CA 1.091 57.535 56.400 0.072 0.000 0.804 15 E CB -0.342 29.402 29.700 0.074 0.000 0.745 15 E HN 0.630 nan 8.360 nan 0.000 0.458 16 L N 0.435 121.717 121.223 0.097 0.000 2.156 16 L HA -0.102 4.255 4.340 0.029 0.000 0.208 16 L C 1.774 178.679 176.870 0.058 0.000 1.095 16 L CA 0.812 55.698 54.840 0.076 0.000 0.770 16 L CB -0.284 41.853 42.059 0.130 0.000 0.914 16 L HN 0.143 nan 8.230 nan 0.000 0.439 17 N N 0.133 118.869 118.700 0.059 0.000 2.289 17 N HA -0.207 4.550 4.740 0.029 0.000 0.184 17 N C 1.648 177.179 175.510 0.034 0.000 1.016 17 N CA 0.812 53.886 53.050 0.041 0.000 0.872 17 N CB -0.135 38.373 38.487 0.036 0.000 0.973 17 N HN 0.276 nan 8.380 nan 0.000 0.433 18 N N 0.287 119.008 118.700 0.035 0.000 2.396 18 N HA -0.062 4.695 4.740 0.029 0.000 0.180 18 N C 0.682 176.210 175.510 0.030 0.000 1.028 18 N CA 0.567 53.637 53.050 0.033 0.000 0.893 18 N CB 0.133 38.640 38.487 0.033 0.000 0.967 18 N HN 0.285 nan 8.380 nan 0.000 0.440 19 L N 1.147 122.385 121.223 0.026 0.000 2.628 19 L HA 0.187 4.545 4.340 0.029 0.000 0.229 19 L C -0.071 176.814 176.870 0.024 0.000 1.137 19 L CA -0.428 54.425 54.840 0.021 0.000 0.909 19 L CB 0.084 42.151 42.059 0.013 0.000 1.137 19 L HN 0.082 nan 8.230 nan 0.000 0.470 20 L N 1.038 122.275 121.223 0.025 0.000 2.540 20 L HA 0.135 4.493 4.340 0.029 0.000 0.276 20 L C 1.408 178.291 176.870 0.022 0.000 1.212 20 L CA 1.328 56.179 54.840 0.019 0.000 0.893 20 L CB -0.049 42.012 42.059 0.003 0.000 1.138 20 L HN 0.410 nan 8.230 nan 0.000 0.491 21 G N 2.831 111.650 108.800 0.032 0.000 2.199 21 G HA2 -0.222 3.755 3.960 0.029 0.000 0.254 21 G HA3 -0.222 3.755 3.960 0.029 0.000 0.254 21 G C 0.592 175.513 174.900 0.034 0.000 0.982 21 G CA -0.107 45.016 45.100 0.038 0.000 0.632 21 G HN 0.476 nan 8.290 nan 0.000 0.529 22 R N 0.769 121.287 120.500 0.030 0.000 2.674 22 R HA 0.618 4.976 4.340 0.029 0.000 0.266 22 R C 0.210 176.524 176.300 0.024 0.000 1.016 22 R CA -0.854 55.259 56.100 0.023 0.000 1.062 22 R CB 0.619 30.928 30.300 0.016 0.000 1.142 22 R HN 0.538 nan 8.270 nan 0.000 0.517 23 E N 1.099 121.310 120.200 0.018 0.000 2.331 23 E HA 0.358 4.725 4.350 0.029 0.000 0.272 23 E C -0.628 175.982 176.600 0.016 0.000 1.036 23 E CA -0.604 55.808 56.400 0.019 0.000 0.864 23 E CB 0.911 30.620 29.700 0.015 0.000 1.035 23 E HN 0.387 nan 8.360 nan 0.000 0.408 24 V N 0.647 120.574 119.914 0.021 0.000 3.202 24 V HA 0.497 4.635 4.120 0.029 0.000 0.306 24 V C -1.265 174.842 176.094 0.022 0.000 1.283 24 V CA -1.103 61.206 62.300 0.016 0.000 1.065 24 V CB 1.570 33.402 31.823 0.015 0.000 1.079 24 V HN 0.841 nan 8.190 nan 0.000 0.448 25 Q N 0.733 120.542 119.800 0.015 0.000 2.353 25 Q HA 0.797 5.154 4.340 0.029 0.000 0.268 25 Q C -2.078 173.919 176.000 -0.006 0.000 1.045 25 Q CA -0.695 55.115 55.803 0.012 0.000 0.811 25 Q CB 2.436 31.176 28.738 0.003 0.000 1.305 25 Q HN 0.823 nan 8.270 nan 0.000 0.447 26 V N 3.979 123.899 119.914 0.011 0.000 2.483 26 V HA 0.383 4.520 4.120 0.029 0.000 0.297 26 V C -0.576 175.499 176.094 -0.033 0.000 1.027 26 V CA -0.811 61.481 62.300 -0.013 0.000 0.855 26 V CB 1.754 33.607 31.823 0.049 0.000 0.995 26 V HN 0.670 nan 8.190 nan 0.000 0.424 27 V N 6.562 126.363 119.914 -0.188 0.000 2.364 27 V HA 0.441 4.579 4.120 0.029 0.000 0.272 27 V C 0.102 176.158 176.094 -0.062 0.000 1.036 27 V CA -0.318 61.867 62.300 -0.192 0.000 0.880 27 V CB 1.220 32.732 31.823 -0.519 0.000 0.991 27 V HN 0.629 nan 8.190 nan 0.000 0.460 28 L N 3.702 124.950 121.223 0.041 0.000 2.375 28 L HA 0.430 4.787 4.340 0.029 0.000 0.268 28 L C 1.536 178.472 176.870 0.111 0.000 1.058 28 L CA -0.403 54.498 54.840 0.103 0.000 0.803 28 L CB 1.544 43.682 42.059 0.132 0.000 1.212 28 L HN 0.724 nan 8.230 nan 0.000 0.451 29 S N -0.812 114.990 115.700 0.170 0.000 2.515 29 S HA -0.125 4.362 4.470 0.029 0.000 0.231 29 S C 0.994 175.677 174.600 0.138 0.000 0.987 29 S CA 0.740 59.037 58.200 0.162 0.000 0.936 29 S CB -0.812 62.504 63.200 0.193 0.000 0.766 29 S HN 0.872 nan 8.310 nan 0.000 0.528 30 N N 0.144 118.911 118.700 0.111 0.000 2.398 30 N HA 0.347 5.104 4.740 0.029 0.000 0.188 30 N C 1.238 176.776 175.510 0.046 0.000 1.122 30 N CA 0.260 53.343 53.050 0.055 0.000 0.866 30 N CB 0.087 38.569 38.487 -0.008 0.000 0.970 30 N HN 0.480 nan 8.380 nan 0.000 0.462 31 G N 0.281 109.115 108.800 0.056 0.000 2.213 31 G HA2 -0.263 3.714 3.960 0.029 0.000 0.226 31 G HA3 -0.263 3.714 3.960 0.029 0.000 0.226 31 G C -0.259 174.657 174.900 0.027 0.000 0.992 31 G CA -0.224 44.900 45.100 0.039 0.000 0.632 31 G HN 0.473 nan 8.290 nan 0.000 0.511 32 E N -0.257 119.970 120.200 0.044 0.000 2.349 32 E HA 0.557 4.924 4.350 0.029 0.000 0.262 32 E C -0.360 176.248 176.600 0.013 0.000 1.088 32 E CA -0.344 56.068 56.400 0.019 0.000 0.899 32 E CB 2.095 31.864 29.700 0.115 0.000 1.044 32 E HN 0.181 nan 8.360 nan 0.000 0.420 33 V N 2.352 122.205 119.914 -0.100 0.000 2.577 33 V HA 0.273 4.410 4.120 0.029 0.000 0.303 33 V C -1.358 174.602 176.094 -0.223 0.000 1.042 33 V CA -0.827 61.425 62.300 -0.081 0.000 0.872 33 V CB 0.724 32.499 31.823 -0.080 0.000 0.998 33 V HN 0.560 nan 8.190 nan 0.000 0.423 34 Y N 2.870 123.163 120.300 -0.013 0.000 2.393 34 Y HA 0.633 5.198 4.550 0.026 0.000 0.341 34 Y C 0.165 176.063 175.900 -0.003 0.000 0.988 34 Y CA -0.551 57.551 58.100 0.004 0.000 1.078 34 Y CB 2.149 40.609 38.460 0.001 0.000 1.203 34 Y HN 0.506 nan 8.280 nan 0.000 0.453 35 K N 2.095 122.549 120.400 0.092 0.000 2.345 35 K HA 0.812 5.149 4.320 0.029 0.000 0.255 35 K C -0.694 175.951 176.600 0.076 0.000 0.934 35 K CA -0.457 55.866 56.287 0.059 0.000 0.801 35 K CB 1.564 34.072 32.500 0.013 0.000 1.137 35 K HN 0.908 nan 8.250 nan 0.000 0.424 36 G N 1.062 109.898 108.800 0.060 0.000 2.340 36 G HA2 0.215 4.192 3.960 0.029 0.000 0.299 36 G HA3 0.215 4.192 3.960 0.029 0.000 0.299 36 G C -1.614 173.309 174.900 0.039 0.000 1.291 36 G CA -0.770 44.360 45.100 0.050 0.000 0.841 36 G HN 0.383 nan 8.290 nan 0.000 0.500 37 V N 1.200 121.135 119.914 0.035 0.000 2.614 37 V HA 0.290 4.427 4.120 0.029 0.000 0.291 37 V C 0.875 177.004 176.094 0.058 0.000 1.049 37 V CA -0.477 61.850 62.300 0.044 0.000 1.038 37 V CB 1.405 33.260 31.823 0.052 0.000 0.980 37 V HN 0.608 nan 8.190 nan 0.000 0.481 38 L N 4.526 125.784 121.223 0.058 0.000 2.369 38 L HA 0.194 4.551 4.340 0.029 0.000 0.279 38 L C 0.983 177.912 176.870 0.099 0.000 1.108 38 L CA -0.034 54.845 54.840 0.066 0.000 0.852 38 L CB 0.441 42.528 42.059 0.047 0.000 1.169 38 L HN 0.876 nan 8.230 nan 0.000 0.452 39 H N 4.093 123.157 119.070 -0.009 0.000 2.476 39 H HA 0.433 5.006 4.556 0.028 0.000 0.292 39 H C -0.148 175.188 175.328 0.012 0.000 1.019 39 H CA 0.780 56.824 56.048 -0.007 0.000 1.330 39 H CB 0.672 30.410 29.762 -0.040 0.000 1.451 39 H HN 0.642 nan 8.280 nan 0.000 0.535 40 A N 0.149 123.001 122.820 0.054 0.000 2.566 40 A HA 0.582 4.919 4.320 0.029 0.000 0.297 40 A C -1.811 175.811 177.584 0.062 0.000 1.059 40 A CA -0.479 51.570 52.037 0.020 0.000 0.691 40 A CB 1.318 20.358 19.000 0.068 0.000 1.282 40 A HN 0.066 nan 8.150 nan 0.000 0.401 41 V N 2.578 122.522 119.914 0.049 0.000 2.686 41 V HA 0.601 4.739 4.120 0.029 0.000 0.306 41 V C -0.963 175.158 176.094 0.046 0.000 1.065 41 V CA -0.628 61.710 62.300 0.063 0.000 0.894 41 V CB 1.864 33.728 31.823 0.067 0.000 1.004 41 V HN 1.112 nan 8.190 nan 0.000 0.424 42 D N 2.278 122.703 120.400 0.041 0.000 2.506 42 D HA 0.330 4.987 4.640 0.029 0.000 0.254 42 D C 0.654 176.941 176.300 -0.021 0.000 1.089 42 D CA -0.874 53.134 54.000 0.015 0.000 1.050 42 D CB 0.606 41.420 40.800 0.023 0.000 1.221 42 D HN 0.140 nan 8.370 nan 0.000 0.589 43 N N -0.478 118.197 118.700 -0.041 0.000 2.205 43 N HA -0.151 4.606 4.740 0.029 0.000 0.186 43 N C 1.123 176.546 175.510 -0.144 0.000 1.015 43 N CA 1.038 54.041 53.050 -0.077 0.000 0.862 43 N CB -0.211 38.234 38.487 -0.070 0.000 0.986 43 N HN 0.536 nan 8.380 nan 0.000 0.429 44 Q N -0.015 119.677 119.800 -0.180 0.000 2.403 44 Q HA 0.146 4.503 4.340 0.029 0.000 0.203 44 Q C -0.211 175.570 176.000 -0.365 0.000 0.932 44 Q CA -0.188 55.390 55.803 -0.375 0.000 0.945 44 Q CB 0.420 28.881 28.738 -0.463 0.000 1.045 44 Q HN 0.034 nan 8.270 nan 0.000 0.511 45 L N 0.517 121.655 121.223 -0.143 0.000 4.140 45 L HA -0.210 4.148 4.340 0.029 0.000 0.406 45 L C -0.665 176.262 176.870 0.095 0.000 1.175 45 L CA 0.634 55.462 54.840 -0.021 0.000 0.939 45 L CB -2.260 39.769 42.059 -0.051 0.000 2.105 45 L HN 0.342 nan 8.230 nan 0.000 0.803 46 N N 0.053 118.817 118.700 0.107 0.000 2.444 46 N HA 0.579 5.337 4.740 0.029 0.000 0.255 46 N C 0.272 175.867 175.510 0.142 0.000 1.255 46 N CA 0.008 53.171 53.050 0.189 0.000 0.933 46 N CB 1.203 39.803 38.487 0.188 0.000 1.143 46 N HN 0.297 nan 8.380 nan 0.000 0.453 47 I N 0.653 121.306 120.570 0.138 0.000 2.619 47 I HA 0.244 4.431 4.170 0.029 0.000 0.292 47 I C -0.820 175.337 176.117 0.067 0.000 1.100 47 I CA -0.785 60.576 61.300 0.102 0.000 1.043 47 I CB 2.301 40.355 38.000 0.090 0.000 1.239 47 I HN 0.007 nan 8.210 nan 0.000 0.420 48 V N 6.737 126.684 119.914 0.055 0.000 2.448 48 V HA 0.510 4.647 4.120 0.029 0.000 0.295 48 V C -0.277 175.787 176.094 -0.051 0.000 1.025 48 V CA -0.556 61.713 62.300 -0.052 0.000 0.859 48 V CB 1.757 33.604 31.823 0.041 0.000 0.988 48 V HN 0.435 nan 8.190 nan 0.000 0.431 49 L N 3.905 125.027 121.223 -0.169 0.000 2.346 49 L HA 0.847 5.204 4.340 0.029 0.000 0.276 49 L C 0.228 176.992 176.870 -0.177 0.000 1.006 49 L CA -0.636 54.147 54.840 -0.094 0.000 0.817 49 L CB 1.979 44.006 42.059 -0.053 0.000 1.272 49 L HN 0.729 nan 8.230 nan 0.000 0.421 50 A N 2.241 124.994 122.820 -0.112 0.000 2.305 50 A HA 0.495 4.832 4.320 0.029 0.000 0.322 50 A C 0.137 177.692 177.584 -0.049 0.000 1.187 50 A CA -0.496 51.448 52.037 -0.155 0.000 0.825 50 A CB 0.357 19.273 19.000 -0.141 0.000 1.164 50 A HN 0.876 nan 8.150 nan 0.000 0.498 51 N N -0.840 117.841 118.700 -0.032 0.000 2.705 51 N HA -0.177 4.580 4.740 0.029 0.000 0.255 51 N C -0.088 175.451 175.510 0.048 0.000 1.008 51 N CA 1.189 54.247 53.050 0.013 0.000 0.742 51 N CB -1.359 37.131 38.487 0.004 0.000 0.906 51 N HN 1.154 nan 8.380 nan 0.000 0.541 52 A N -0.114 122.768 122.820 0.102 0.000 2.320 52 A HA 0.842 5.180 4.320 0.029 0.000 0.334 52 A C 0.418 178.154 177.584 0.254 0.000 1.147 52 A CA -0.027 52.112 52.037 0.169 0.000 0.820 52 A CB 1.318 20.443 19.000 0.209 0.000 1.218 52 A HN 0.471 nan 8.150 nan 0.000 0.482 53 S N 0.574 116.385 115.700 0.186 0.000 2.595 53 S HA 0.621 5.109 4.470 0.029 0.000 0.281 53 S C -0.572 173.958 174.600 -0.115 0.000 1.117 53 S CA -0.911 57.348 58.200 0.099 0.000 0.873 53 S CB 1.309 64.508 63.200 -0.000 0.000 1.108 53 S HN 0.952 nan 8.310 nan 0.000 0.477 54 N N 0.277 118.810 118.700 -0.278 0.000 2.671 54 N HA 0.397 5.154 4.740 0.029 0.000 0.303 54 N C -0.011 175.351 175.510 -0.245 0.000 1.277 54 N CA -0.963 51.759 53.050 -0.546 0.000 0.933 54 N CB 0.613 38.640 38.487 -0.767 0.000 1.190 54 N HN 0.308 nan 8.380 nan 0.000 0.600 55 K N -0.045 120.226 120.400 -0.214 0.000 2.211 55 K HA -0.012 4.326 4.320 0.029 0.000 0.203 55 K C 1.636 178.185 176.600 -0.084 0.000 1.050 55 K CA 0.877 57.093 56.287 -0.118 0.000 0.945 55 K CB -0.787 31.657 32.500 -0.094 0.000 0.732 55 K HN 0.693 nan 8.250 nan 0.000 0.451 56 A N 0.391 123.163 122.820 -0.081 0.000 2.239 56 A HA 0.177 4.515 4.320 0.029 0.000 0.209 56 A C 1.494 179.048 177.584 -0.050 0.000 1.171 56 A CA 1.181 53.190 52.037 -0.048 0.000 0.768 56 A CB -0.625 18.360 19.000 -0.024 0.000 0.790 56 A HN 0.401 nan 8.150 nan 0.000 0.478 57 G N -0.784 107.976 108.800 -0.067 0.000 2.212 57 G HA2 -0.288 3.690 3.960 0.029 0.000 0.266 57 G HA3 -0.288 3.690 3.960 0.029 0.000 0.266 57 G C 0.003 174.849 174.900 -0.089 0.000 0.978 57 G CA 0.410 45.469 45.100 -0.068 0.000 0.632 57 G HN 0.672 nan 8.290 nan 0.000 0.537 58 E N 0.443 120.592 120.200 -0.085 0.000 2.413 58 E HA 0.428 4.796 4.350 0.029 0.000 0.263 58 E C 0.244 176.692 176.600 -0.254 0.000 1.015 58 E CA 0.374 56.663 56.400 -0.186 0.000 0.916 58 E CB 0.768 30.420 29.700 -0.080 0.000 0.947 58 E HN 0.375 nan 8.360 nan 0.000 0.440 59 K N 2.535 122.639 120.400 -0.493 0.000 2.318 59 K HA 0.517 4.854 4.320 0.029 0.000 0.249 59 K C -1.648 174.597 176.600 -0.592 0.000 0.942 59 K CA -0.489 55.600 56.287 -0.330 0.000 0.808 59 K CB 0.881 33.281 32.500 -0.166 0.000 1.189 59 K HN 0.299 nan 8.250 nan 0.000 0.428 60 F N 1.737 121.708 119.950 0.035 0.000 2.601 60 F HA 0.282 4.828 4.527 0.031 0.000 0.309 60 F C 1.151 176.930 175.800 -0.035 0.000 1.089 60 F CA -0.986 57.017 58.000 0.005 0.000 0.940 60 F CB 1.691 40.694 39.000 0.005 0.000 1.273 60 F HN 0.627 nan 8.300 nan 0.000 0.450 61 N N 0.962 119.751 118.700 0.149 0.000 2.166 61 N HA -0.083 4.674 4.740 0.029 0.000 0.186 61 N C -0.095 175.381 175.510 -0.057 0.000 1.019 61 N CA 1.145 54.214 53.050 0.032 0.000 0.856 61 N CB 0.256 38.760 38.487 0.028 0.000 0.993 61 N HN 0.399 nan 8.380 nan 0.000 0.426 62 R N 0.353 120.809 120.500 -0.075 0.000 2.604 62 R HA 0.416 4.774 4.340 0.029 0.000 0.281 62 R C -1.406 174.641 176.300 -0.422 0.000 1.020 62 R CA -0.637 55.251 56.100 -0.352 0.000 0.899 62 R CB 2.282 32.285 30.300 -0.494 0.000 1.205 62 R HN -0.161 nan 8.270 nan 0.000 0.450 63 V N 3.743 123.313 119.914 -0.573 0.000 2.483 63 V HA 0.488 4.625 4.120 0.029 0.000 0.297 63 V C -0.878 174.863 176.094 -0.588 0.000 1.027 63 V CA -0.754 61.231 62.300 -0.526 0.000 0.855 63 V CB 1.510 33.043 31.823 -0.484 0.000 0.995 63 V HN 0.516 nan 8.190 nan 0.000 0.424 64 F N 5.315 125.158 119.950 -0.178 0.000 2.361 64 F HA 0.625 5.168 4.527 0.026 0.000 0.364 64 F C 0.403 176.133 175.800 -0.116 0.000 1.120 64 F CA -0.317 57.622 58.000 -0.100 0.000 1.102 64 F CB 0.824 39.781 39.000 -0.071 0.000 1.183 64 F HN 0.267 nan 8.300 nan 0.000 0.476 68 R N 0.233 120.326 120.500 -0.677 0.000 2.159 68 R HA -0.037 4.320 4.340 0.029 0.000 0.237 68 R C 0.563 176.516 176.300 -0.578 0.000 1.131 68 R CA 2.275 57.983 56.100 -0.653 0.000 0.982 68 R CB -0.317 29.493 30.300 -0.818 0.000 0.868 68 R HN 0.549 nan 8.270 nan 0.000 0.453 69 Y N -0.457 119.794 120.300 -0.082 0.000 2.457 69 Y HA 0.224 4.772 4.550 -0.004 0.000 0.263 69 Y C 0.409 176.323 175.900 0.023 0.000 1.164 69 Y CA -0.321 57.766 58.100 -0.023 0.000 1.274 69 Y CB 0.543 38.983 38.460 -0.033 0.000 1.097 69 Y HN -0.113 nan 8.280 nan 0.000 0.523 70 I N 0.369 121.016 120.570 0.128 0.000 2.352 70 I HA 0.032 4.220 4.170 0.029 0.000 0.290 70 I C 0.675 176.870 176.117 0.130 0.000 1.036 70 I CA -0.156 61.223 61.300 0.132 0.000 1.336 70 I CB 1.261 39.356 38.000 0.159 0.000 1.407 70 I HN -0.031 nan 8.210 nan 0.000 0.497 71 V N 5.603 125.586 119.914 0.116 0.000 2.374 71 V HA -0.017 4.121 4.120 0.029 0.000 0.241 71 V C 0.512 176.767 176.094 0.267 0.000 1.034 71 V CA 1.102 63.507 62.300 0.175 0.000 1.037 71 V CB -0.518 31.425 31.823 0.201 0.000 0.682 71 V HN 0.861 nan 8.190 nan 0.000 0.463 72 H N -1.902 117.225 119.070 0.096 0.000 2.981 72 H HA 0.585 5.157 4.556 0.027 0.000 0.327 72 H C -1.692 173.661 175.328 0.041 0.000 1.342 72 H CA -1.209 54.882 56.048 0.071 0.000 1.123 72 H CB 1.739 31.521 29.762 0.033 0.000 1.851 72 H HN 0.149 nan 8.280 nan 0.000 0.531 73 I N 2.059 122.677 120.570 0.079 0.000 2.466 73 I HA 0.216 4.403 4.170 0.029 0.000 0.289 73 I C -1.111 175.014 176.117 0.013 0.000 1.026 73 I CA -0.572 60.725 61.300 -0.004 0.000 1.078 73 I CB 1.890 39.874 38.000 -0.026 0.000 1.249 73 I HN 0.399 nan 8.210 nan 0.000 0.429 74 D N 4.491 124.911 120.400 0.034 0.000 2.362 74 D HA 0.419 5.077 4.640 0.029 0.000 0.247 74 D C -0.716 175.586 176.300 0.003 0.000 1.050 74 D CA -0.385 53.639 54.000 0.039 0.000 0.839 74 D CB 2.364 43.219 40.800 0.092 0.000 1.283 74 D HN 0.315 nan 8.370 nan 0.000 0.477 75 S N -0.403 115.289 115.700 -0.013 0.000 2.513 75 S HA 0.515 5.002 4.470 0.029 0.000 0.299 75 S C 0.480 175.070 174.600 -0.016 0.000 1.087 75 S CA -0.571 57.619 58.200 -0.017 0.000 1.012 75 S CB 1.101 64.283 63.200 -0.030 0.000 1.044 75 S HN 0.452 nan 8.310 nan 0.000 0.485 76 T N 0.406 114.952 114.554 -0.013 0.000 3.040 76 T HA 0.392 4.760 4.350 0.029 0.000 0.266 76 T C 0.047 174.734 174.700 -0.021 0.000 1.005 76 T CA -0.320 61.771 62.100 -0.016 0.000 0.906 76 T CB -0.137 68.725 68.868 -0.010 0.000 1.082 76 T HN 0.622 nan 8.240 nan 0.000 0.531 77 E N 1.269 121.456 120.200 -0.022 0.000 2.227 77 E HA 0.529 4.897 4.350 0.029 0.000 0.268 77 E C -0.603 175.975 176.600 -0.036 0.000 0.990 77 E CA -1.026 55.359 56.400 -0.025 0.000 0.856 77 E CB 1.616 31.306 29.700 -0.017 0.000 1.159 77 E HN 0.174 nan 8.360 nan 0.000 0.401 78 R N 1.751 122.223 120.500 -0.046 0.000 2.265 78 R HA 0.353 4.710 4.340 0.029 0.000 0.328 78 R C -0.372 175.891 176.300 -0.062 0.000 0.969 78 R CA -0.590 55.469 56.100 -0.068 0.000 0.832 78 R CB 1.056 31.303 30.300 -0.087 0.000 1.139 78 R HN 0.221 nan 8.270 nan 0.000 0.457 79 R N 4.332 124.798 120.500 -0.056 0.000 2.358 79 R HA 0.295 4.652 4.340 0.029 0.000 0.309 79 R C 0.047 176.332 176.300 -0.025 0.000 1.026 79 R CA -0.682 55.400 56.100 -0.030 0.000 0.909 79 R CB 1.201 31.497 30.300 -0.006 0.000 1.153 79 R HN 0.574 nan 8.270 nan 0.000 0.515 80 I N 2.459 123.009 120.570 -0.032 0.000 3.015 80 I HA -0.213 3.974 4.170 0.029 0.000 0.309 80 I C 0.917 177.120 176.117 0.143 0.000 1.229 80 I CA 1.123 62.435 61.300 0.019 0.000 1.430 80 I CB -0.155 37.893 38.000 0.080 0.000 1.347 80 I HN 0.447 nan 8.210 nan 0.000 0.544 84 E N 0.826 121.017 120.200 -0.016 0.000 2.110 84 E HA -0.139 4.228 4.350 0.029 0.000 0.193 84 E C 1.305 177.876 176.600 -0.049 0.000 0.988 84 E CA 1.496 57.928 56.400 0.053 0.000 0.804 84 E CB -0.014 29.819 29.700 0.222 0.000 0.745 84 E HN 0.206 nan 8.360 nan 0.000 0.458 85 F N 0.863 120.612 119.950 -0.335 0.000 2.134 85 F HA -0.129 4.415 4.527 0.028 0.000 0.299 85 F C 1.975 177.619 175.800 -0.260 0.000 1.097 85 F CA 1.552 59.129 58.000 -0.705 0.000 1.264 85 F CB -0.548 37.886 39.000 -0.944 0.000 1.001 85 F HN 0.081 nan 8.300 nan 0.000 0.479 86 A N 0.552 123.273 122.820 -0.166 0.000 1.972 86 A HA -0.184 4.153 4.320 0.029 0.000 0.219 86 A C 2.264 179.740 177.584 -0.179 0.000 1.169 86 A CA 1.677 53.629 52.037 -0.143 0.000 0.635 86 A CB -0.614 18.417 19.000 0.051 0.000 0.810 86 A HN 0.449 nan 8.150 nan 0.000 0.446 87 K N -0.402 119.909 120.400 -0.148 0.000 2.057 87 K HA -0.165 4.172 4.320 0.029 0.000 0.206 87 K C 2.186 178.701 176.600 -0.140 0.000 1.050 87 K CA 1.523 57.746 56.287 -0.105 0.000 0.935 87 K CB -0.259 32.205 32.500 -0.060 0.000 0.715 87 K HN 0.643 nan 8.250 nan 0.000 0.439 88 Q N 0.379 120.050 119.800 -0.216 0.000 2.119 88 Q HA -0.083 4.274 4.340 0.029 0.000 0.201 88 Q C 2.230 178.072 176.000 -0.264 0.000 0.972 88 Q CA 1.278 56.952 55.803 -0.216 0.000 0.847 88 Q CB -0.192 28.414 28.738 -0.220 0.000 0.903 88 Q HN 0.335 nan 8.270 nan 0.000 0.433 89 A N 1.250 123.815 122.820 -0.425 0.000 1.933 89 A HA -0.247 4.090 4.320 0.029 0.000 0.218 89 A C 1.948 179.526 177.584 -0.009 0.000 1.175 89 A CA 1.721 53.618 52.037 -0.234 0.000 0.628 89 A CB -0.465 18.315 19.000 -0.367 0.000 0.814 89 A HN 0.318 nan 8.150 nan 0.000 0.444 90 E N 0.557 120.725 120.200 -0.053 0.000 2.160 90 E HA -0.178 4.190 4.350 0.029 0.000 0.195 90 E C 1.742 178.323 176.600 -0.031 0.000 0.991 90 E CA 1.801 58.197 56.400 -0.005 0.000 0.810 90 E CB -0.275 29.412 29.700 -0.021 0.000 0.742 90 E HN 0.638 nan 8.360 nan 0.000 0.466 91 K N -0.429 119.927 120.400 -0.074 0.000 2.366 91 K HA 0.012 4.349 4.320 0.029 0.000 0.198 91 K C 1.282 177.793 176.600 -0.148 0.000 1.044 91 K CA 0.539 56.773 56.287 -0.088 0.000 0.973 91 K CB 0.257 32.707 32.500 -0.083 0.000 0.767 91 K HN 0.221 nan 8.250 nan 0.000 0.475 92 I N -0.641 119.790 120.570 -0.232 0.000 3.172 92 I HA 0.016 4.203 4.170 0.029 0.000 0.278 92 I C 0.466 176.180 176.117 -0.671 0.000 1.174 92 I CA 0.815 61.815 61.300 -0.499 0.000 1.445 92 I CB -0.091 37.464 38.000 -0.741 0.000 1.175 92 I HN -0.068 nan 8.210 nan 0.000 0.447 93 F N 3.825 123.746 119.950 -0.048 0.000 2.530 93 F HA 0.365 4.909 4.527 0.029 0.000 0.318 93 F C -2.076 173.704 175.800 -0.033 0.000 1.356 93 F CA -2.272 55.709 58.000 -0.033 0.000 1.135 93 F CB -0.174 38.809 39.000 -0.029 0.000 1.315 93 F HN -0.120 nan 8.300 nan 0.000 0.549 94 P HA 0.094 nan 4.420 nan 0.000 0.261 94 P C 0.652 177.987 177.300 0.058 0.000 1.173 94 P CA 1.062 64.187 63.100 0.043 0.000 0.760 94 P CB 0.843 32.547 31.700 0.007 0.000 0.783 98 K N 2.382 122.804 120.400 0.036 0.000 2.565 98 K HA 0.558 4.895 4.320 0.029 0.000 0.251 98 K C -2.023 174.632 176.600 0.091 0.000 0.956 98 K CA -0.693 55.623 56.287 0.049 0.000 0.809 98 K CB 2.040 34.545 32.500 0.009 0.000 1.267 98 K HN 0.721 nan 8.250 nan 0.000 0.438 99 Y N 4.634 124.942 120.300 0.013 0.000 2.308 99 Y HA 0.479 5.047 4.550 0.029 0.000 0.329 99 Y C -0.960 174.951 175.900 0.019 0.000 1.111 99 Y CA -0.715 57.402 58.100 0.028 0.000 1.179 99 Y CB 0.699 39.179 38.460 0.034 0.000 1.201 99 Y HN 0.452 nan 8.280 nan 0.000 0.483 100 I N 6.795 126.917 120.570 -0.746 0.000 2.405 100 I HA 0.155 4.342 4.170 0.029 0.000 0.280 100 I C 0.911 176.516 176.117 -0.853 0.000 1.027 100 I CA -0.435 60.531 61.300 -0.556 0.000 1.161 100 I CB 1.287 39.117 38.000 -0.282 0.000 1.300 100 I HN 0.793 nan 8.210 nan 0.000 0.463 101 E N 3.938 123.729 120.200 -0.682 0.000 2.153 101 E HA -0.251 4.116 4.350 0.029 0.000 0.194 101 E C 0.834 177.328 176.600 -0.175 0.000 0.988 101 E CA 1.387 57.575 56.400 -0.353 0.000 0.811 101 E CB 0.035 29.742 29.700 0.012 0.000 0.746 101 E HN 0.599 nan 8.360 nan 0.000 0.466 102 E N 0.595 120.703 120.200 -0.153 0.000 2.130 102 E HA -0.169 4.198 4.350 0.029 0.000 0.196 102 E C 1.820 178.374 176.600 -0.077 0.000 0.998 102 E CA 2.264 58.612 56.400 -0.086 0.000 0.806 102 E CB -0.100 29.555 29.700 -0.075 0.000 0.738 102 E HN 0.616 nan 8.360 nan 0.000 0.459 103 T N -3.462 111.024 114.554 -0.113 0.000 3.091 103 T HA 0.125 4.492 4.350 0.029 0.000 0.277 103 T C 0.420 175.081 174.700 -0.066 0.000 0.996 103 T CA 0.024 62.079 62.100 -0.074 0.000 0.897 103 T CB -0.206 68.619 68.868 -0.071 0.000 1.109 103 T HN 0.263 nan 8.240 nan 0.000 0.534 104 N N 0.758 119.388 118.700 -0.116 0.000 2.740 104 N HA -0.188 4.569 4.740 0.029 0.000 0.248 104 N C -0.088 175.445 175.510 0.039 0.000 1.062 104 N CA 0.489 53.531 53.050 -0.013 0.000 0.704 104 N CB -1.159 37.403 38.487 0.124 0.000 0.968 104 N HN 0.680 nan 8.380 nan 0.000 0.547 105 V N -3.225 116.633 119.914 -0.092 0.000 3.155 105 V HA 0.868 5.006 4.120 0.029 0.000 0.313 105 V C 0.169 176.278 176.094 0.025 0.000 1.162 105 V CA -0.729 61.568 62.300 -0.005 0.000 1.048 105 V CB 2.263 34.055 31.823 -0.051 0.000 1.092 105 V HN -0.112 nan 8.190 nan 0.000 0.447 106 V N 2.297 122.266 119.914 0.092 0.000 2.409 106 V HA 0.470 4.608 4.120 0.029 0.000 0.291 106 V C -0.293 175.829 176.094 0.047 0.000 1.020 106 V CA -0.386 62.004 62.300 0.150 0.000 0.848 106 V CB 1.312 33.350 31.823 0.358 0.000 0.990 106 V HN 0.748 nan 8.190 nan 0.000 0.430 107 L N 6.247 127.473 121.223 0.005 0.000 2.264 107 L HA 0.565 4.923 4.340 0.029 0.000 0.289 107 L C -0.447 176.383 176.870 -0.067 0.000 1.044 107 L CA -0.268 54.546 54.840 -0.042 0.000 0.807 107 L CB 1.254 43.283 42.059 -0.049 0.000 1.192 107 L HN 0.502 nan 8.230 nan 0.000 0.425 108 I N 3.783 124.272 120.570 -0.136 0.000 2.347 108 I HA 0.462 4.649 4.170 0.029 0.000 0.283 108 I C 0.896 176.872 176.117 -0.234 0.000 1.058 108 I CA -0.124 61.015 61.300 -0.268 0.000 1.202 108 I CB 0.868 38.549 38.000 -0.532 0.000 1.386 108 I HN 0.876 nan 8.210 nan 0.000 0.475 109 G N 5.100 113.813 108.800 -0.146 0.000 2.642 109 G HA2 -0.307 3.671 3.960 0.029 0.000 0.231 109 G HA3 -0.307 3.671 3.960 0.029 0.000 0.231 109 G C 0.148 175.002 174.900 -0.077 0.000 1.338 109 G CA 0.277 45.318 45.100 -0.099 0.000 0.883 109 G HN 0.671 nan 8.290 nan 0.000 0.570 110 D N -0.305 120.060 120.400 -0.059 0.000 2.349 110 D HA 0.214 4.871 4.640 0.029 0.000 0.215 110 D C 1.698 177.967 176.300 -0.052 0.000 1.016 110 D CA 1.330 55.301 54.000 -0.048 0.000 0.870 110 D CB -0.034 40.746 40.800 -0.033 0.000 0.917 110 D HN 0.499 nan 8.370 nan 0.000 0.524 111 K N -0.864 119.498 120.400 -0.063 0.000 2.553 111 K HA 0.264 4.601 4.320 0.029 0.000 0.205 111 K C -0.869 175.687 176.600 -0.073 0.000 1.168 111 K CA -0.173 56.079 56.287 -0.059 0.000 1.043 111 K CB 2.449 34.922 32.500 -0.046 0.000 0.967 111 K HN -0.139 nan 8.250 nan 0.000 0.585 112 V N 3.261 123.116 119.914 -0.098 0.000 2.444 112 V HA 0.389 4.526 4.120 0.029 0.000 0.294 112 V C -0.681 175.346 176.094 -0.112 0.000 1.022 112 V CA -0.821 61.411 62.300 -0.113 0.000 0.850 112 V CB 1.369 33.097 31.823 -0.159 0.000 0.992 112 V HN 0.277 nan 8.190 nan 0.000 0.426 113 R N 3.770 124.209 120.500 -0.103 0.000 2.599 113 R HA 0.890 5.248 4.340 0.029 0.000 0.295 113 R C -1.758 174.461 176.300 -0.136 0.000 0.963 113 R CA -0.796 55.245 56.100 -0.098 0.000 0.883 113 R CB 2.058 32.307 30.300 -0.084 0.000 1.171 113 R HN 0.324 nan 8.270 nan 0.000 0.450 114 V N 2.188 122.020 119.914 -0.137 0.000 2.409 114 V HA 0.420 4.558 4.120 0.029 0.000 0.291 114 V C 0.157 176.104 176.094 -0.246 0.000 1.020 114 V CA -0.639 61.489 62.300 -0.287 0.000 0.848 114 V CB 1.219 32.846 31.823 -0.327 0.000 0.990 114 V HN 1.035 nan 8.190 nan 0.000 0.430 115 S N 2.668 118.193 115.700 -0.292 0.000 2.766 115 S HA 0.443 4.930 4.470 0.029 0.000 0.307 115 S C 0.563 175.098 174.600 -0.109 0.000 1.121 115 S CA -0.734 57.383 58.200 -0.139 0.000 0.980 115 S CB 1.501 64.646 63.200 -0.092 0.000 1.159 115 S HN 0.667 nan 8.310 nan 0.000 0.546 116 E N -0.182 120.060 120.200 0.070 0.000 2.472 116 E HA 0.067 4.434 4.350 0.029 0.000 0.200 116 E C 0.845 177.604 176.600 0.264 0.000 1.046 116 E CA 0.590 57.131 56.400 0.236 0.000 0.871 116 E CB -0.361 29.444 29.700 0.176 0.000 0.806 116 E HN 0.573 nan 8.360 nan 0.000 0.533 117 I N -0.252 120.369 120.570 0.085 0.000 3.968 117 I HA 0.159 4.346 4.170 0.029 0.000 0.328 117 I C 0.933 177.051 176.117 0.001 0.000 1.290 117 I CA 0.008 61.356 61.300 0.079 0.000 1.163 117 I CB 0.743 38.758 38.000 0.025 0.000 1.024 117 I HN 0.051 nan 8.210 nan 0.000 0.413 118 G N 0.372 108.959 108.800 -0.356 0.000 2.359 118 G HA2 0.040 4.018 3.960 0.029 0.000 0.303 118 G HA3 0.040 4.018 3.960 0.029 0.000 0.303 118 G C -1.250 173.269 174.900 -0.635 0.000 1.293 118 G CA -0.914 43.816 45.100 -0.617 0.000 0.964 118 G HN -0.238 nan 8.290 nan 0.000 0.531 119 V N 0.629 120.275 119.914 -0.446 0.000 2.509 119 V HA 0.637 4.775 4.120 0.029 0.000 0.284 119 V C 0.411 176.405 176.094 -0.166 0.000 1.047 119 V CA -0.019 62.104 62.300 -0.295 0.000 0.952 119 V CB 1.455 33.168 31.823 -0.183 0.000 0.988 119 V HN 0.914 nan 8.190 nan 0.000 0.469 120 E N 3.019 123.135 120.200 -0.141 0.000 2.210 120 E HA 0.691 5.058 4.350 0.029 0.000 0.266 120 E C -0.242 176.311 176.600 -0.078 0.000 0.883 120 E CA 0.019 56.362 56.400 -0.094 0.000 0.761 120 E CB 1.858 31.504 29.700 -0.089 0.000 1.156 120 E HN 1.070 nan 8.360 nan 0.000 0.412 121 G N 1.014 109.780 108.800 -0.057 0.000 2.340 121 G HA2 0.228 4.205 3.960 0.029 0.000 0.527 121 G HA3 0.228 4.205 3.960 0.029 0.000 0.527 121 G C -0.990 173.891 174.900 -0.033 0.000 1.381 121 G CA -0.464 44.607 45.100 -0.048 0.000 1.001 121 G HN 0.984 nan 8.290 nan 0.000 0.626 122 V N -1.581 118.318 119.914 -0.024 0.000 3.158 122 V HA 1.068 5.206 4.120 0.029 0.000 0.315 122 V C 1.227 177.319 176.094 -0.003 0.000 1.148 122 V CA 0.194 62.488 62.300 -0.011 0.000 1.042 122 V CB 0.931 32.750 31.823 -0.007 0.000 1.101 122 V HN 3.075 nan 8.190 nan 0.000 0.448 123 G N 0.928 109.733 108.800 0.008 0.000 2.627 123 G HA2 -0.069 3.908 3.960 0.029 0.000 0.214 123 G HA3 -0.069 3.908 3.960 0.029 0.000 0.214 123 G C -2.116 172.804 174.900 0.033 0.000 1.331 123 G CA -0.018 45.093 45.100 0.017 0.000 0.891 123 G HN 0.727 nan 8.290 nan 0.000 0.539 124 P HA -0.014 nan 4.420 nan 0.000 0.215 124 P C 2.195 179.560 177.300 0.107 0.000 1.153 124 P CA 1.925 65.066 63.100 0.068 0.000 0.853 124 P CB -0.038 31.698 31.700 0.062 0.000 0.788 125 V N 0.357 120.327 119.914 0.094 0.000 2.255 125 V HA -0.272 3.865 4.120 0.029 0.000 0.247 125 V C 2.499 178.640 176.094 0.078 0.000 1.051 125 V CA 2.402 64.768 62.300 0.110 0.000 1.018 125 V CB -1.801 30.009 31.823 -0.022 0.000 0.641 125 V HN 0.107 nan 8.190 nan 0.000 0.445 126 A N -0.485 122.350 122.820 0.025 0.000 1.972 126 A HA -0.227 4.111 4.320 0.029 0.000 0.219 126 A C 2.143 179.772 177.584 0.075 0.000 1.169 126 A CA 1.810 53.859 52.037 0.021 0.000 0.635 126 A CB -0.435 18.560 19.000 -0.008 0.000 0.810 126 A HN 0.662 nan 8.150 nan 0.000 0.446 127 E N -0.876 119.376 120.200 0.087 0.000 2.072 127 E HA -0.195 4.172 4.350 0.029 0.000 0.191 127 E C 2.278 178.960 176.600 0.137 0.000 0.985 127 E CA 1.247 57.704 56.400 0.094 0.000 0.801 127 E CB -0.126 29.619 29.700 0.074 0.000 0.750 127 E HN 0.487 nan 8.360 nan 0.000 0.452 128 R N 1.233 121.843 120.500 0.184 0.000 2.066 128 R HA -0.056 4.301 4.340 0.029 0.000 0.232 128 R C 2.060 178.555 176.300 0.324 0.000 1.131 128 R CA 1.630 57.865 56.100 0.225 0.000 0.955 128 R CB -0.658 29.796 30.300 0.256 0.000 0.851 128 R HN 0.150 nan 8.270 nan 0.000 0.432 129 A N 0.789 123.858 122.820 0.414 0.000 1.933 129 A HA -0.170 4.168 4.320 0.029 0.000 0.218 129 A C 1.980 179.753 177.584 0.315 0.000 1.175 129 A CA 1.721 54.004 52.037 0.410 0.000 0.628 129 A CB -0.440 18.672 19.000 0.187 0.000 0.814 129 A HN 0.384 nan 8.150 nan 0.000 0.444 130 K N -0.708 119.816 120.400 0.206 0.000 2.032 130 K HA -0.144 4.194 4.320 0.029 0.000 0.209 130 K C 2.338 179.082 176.600 0.241 0.000 1.048 130 K CA 1.590 57.990 56.287 0.187 0.000 0.927 130 K CB -0.208 32.363 32.500 0.118 0.000 0.712 130 K HN 0.382 nan 8.250 nan 0.000 0.441 131 R N 0.588 121.209 120.500 0.202 0.000 2.096 131 R HA -0.123 4.234 4.340 0.029 0.000 0.235 131 R C 2.353 178.789 176.300 0.227 0.000 1.127 131 R CA 0.957 57.163 56.100 0.178 0.000 0.968 131 R CB -0.317 30.059 30.300 0.127 0.000 0.861 131 R HN 0.101 nan 8.270 nan 0.000 0.440 132 L N -0.059 121.337 121.223 0.288 0.000 2.083 132 L HA -0.130 4.228 4.340 0.029 0.000 0.209 132 L C 1.853 179.036 176.870 0.522 0.000 1.083 132 L CA 1.588 56.634 54.840 0.343 0.000 0.752 132 L CB -0.455 41.815 42.059 0.352 0.000 0.899 132 L HN 0.033 nan 8.230 nan 0.000 0.433 133 F N 0.632 120.804 119.950 0.369 0.000 2.146 133 F HA -0.144 4.400 4.527 0.029 0.000 0.298 133 F C 2.258 178.214 175.800 0.260 0.000 1.096 133 F CA 1.747 59.934 58.000 0.310 0.000 1.275 133 F CB -0.243 38.793 39.000 0.060 0.000 1.008 133 F HN 0.208 nan 8.300 nan 0.000 0.480 134 E N -0.159 120.201 120.200 0.267 0.000 2.049 134 E HA -0.282 4.085 4.350 0.029 0.000 0.198 134 E C 2.057 178.682 176.600 0.043 0.000 1.007 134 E CA 1.821 58.286 56.400 0.109 0.000 0.809 134 E CB -0.270 29.504 29.700 0.123 0.000 0.749 134 E HN 0.285 nan 8.360 nan 0.000 0.450 135 E N 0.214 120.481 120.200 0.112 0.000 2.051 135 E HA -0.156 4.211 4.350 0.029 0.000 0.192 135 E C 1.658 178.309 176.600 0.083 0.000 0.991 135 E CA 0.667 57.120 56.400 0.088 0.000 0.799 135 E CB -0.386 29.384 29.700 0.116 0.000 0.748 135 E HN 0.244 nan 8.360 nan 0.000 0.449 136 F N 0.877 120.831 119.950 0.006 0.000 2.120 136 F HA -0.208 4.336 4.527 0.028 0.000 0.300 136 F C 1.743 177.462 175.800 -0.136 0.000 1.095 136 F CA 1.374 59.371 58.000 -0.005 0.000 1.249 136 F CB -0.269 38.822 39.000 0.152 0.000 0.995 136 F HN 0.009 nan 8.300 nan 0.000 0.480 137 L N -0.237 120.714 121.223 -0.454 0.000 2.141 137 L HA -0.113 4.244 4.340 0.029 0.000 0.209 137 L C 1.483 178.150 176.870 -0.339 0.000 1.094 137 L CA 0.908 55.414 54.840 -0.557 0.000 0.763 137 L CB -0.664 41.110 42.059 -0.475 0.000 0.908 137 L HN 0.069 nan 8.230 nan 0.000 0.437 138 K N 0.000 120.278 120.400 -0.204 0.000 2.780 138 K HA 0.000 4.337 4.320 0.029 0.000 0.191 138 K CA 0.000 56.207 56.287 -0.133 0.000 0.838 138 K CB 0.000 32.456 32.500 -0.072 0.000 1.064 138 K HN 0.000 nan 8.250 nan 0.000 0.543