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 2wr9_1_B DATA FIRST_RESID 6 DATA SEQUENCE SSNRAGEFSI PPNTDFRAIF FANAAEQQHI KLFIGDSQEP AAYHKLTTRD DATA SEQUENCE GPREATLNSG NGKIRFEVSV NGKPSATDAR LAPINGKKSD GSPFTVNFGI DATA SEQUENCE VVSEDGHDSD YNDGIVVLQW PIG 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.660 174.600 0.099 0.000 1.055 6 S CA 0.000 58.262 58.200 0.103 0.000 1.107 6 S CB 0.000 63.230 63.200 0.050 0.000 0.593 7 S N 0.771 116.469 115.700 -0.003 0.000 2.599 7 S HA 0.905 5.375 4.470 0.001 0.000 0.287 7 S C -1.077 173.407 174.600 -0.193 0.000 1.105 7 S CA -0.618 57.449 58.200 -0.222 0.000 0.899 7 S CB 1.489 64.534 63.200 -0.257 0.000 1.100 7 S HN 1.665 nan 8.310 nan 0.000 0.482 8 N N -0.251 118.284 118.700 -0.275 0.000 2.525 8 N HA 0.418 5.158 4.740 0.001 0.000 0.270 8 N C 0.232 175.649 175.510 -0.155 0.000 1.321 8 N CA -1.114 51.839 53.050 -0.161 0.000 0.797 8 N CB 0.692 39.120 38.487 -0.099 0.000 1.529 8 N HN 0.516 nan 8.380 nan 0.000 0.491 9 R N 0.360 120.807 120.500 -0.088 0.000 2.154 9 R HA -0.057 4.284 4.340 0.001 0.000 0.248 9 R C 1.573 177.856 176.300 -0.029 0.000 1.155 9 R CA 2.005 58.073 56.100 -0.053 0.000 0.979 9 R CB -1.348 28.933 30.300 -0.032 0.000 0.869 9 R HN 0.682 nan 8.270 nan 0.000 0.452 10 A N 0.517 123.318 122.820 -0.032 0.000 2.239 10 A HA 0.290 4.610 4.320 0.001 0.000 0.209 10 A C 1.479 179.078 177.584 0.026 0.000 1.171 10 A CA 0.585 52.624 52.037 0.003 0.000 0.768 10 A CB -0.727 18.272 19.000 -0.001 0.000 0.790 10 A HN 0.515 nan 8.150 nan 0.000 0.478 11 G N -0.287 108.495 108.800 -0.031 0.000 2.272 11 G HA2 -0.212 3.749 3.960 0.001 0.000 0.280 11 G HA3 -0.212 3.749 3.960 0.001 0.000 0.280 11 G C -0.369 174.614 174.900 0.137 0.000 1.067 11 G CA 0.375 45.494 45.100 0.031 0.000 0.902 11 G HN 0.667 nan 8.290 nan 0.000 0.500 12 E N -1.120 119.038 120.200 -0.070 0.000 2.199 12 E HA 0.705 5.055 4.350 0.001 0.000 0.269 12 E C -0.745 175.745 176.600 -0.184 0.000 0.899 12 E CA -0.771 55.634 56.400 0.008 0.000 0.772 12 E CB 1.485 31.190 29.700 0.008 0.000 1.155 12 E HN 0.162 nan 8.360 nan 0.000 0.408 13 F N 0.564 120.559 119.950 0.076 0.000 2.532 13 F HA 0.326 4.853 4.527 0.001 0.000 0.321 13 F C 0.330 176.121 175.800 -0.015 0.000 1.089 13 F CA -0.762 57.263 58.000 0.042 0.000 0.926 13 F CB 2.300 41.322 39.000 0.037 0.000 1.168 13 F HN 0.229 nan 8.300 nan 0.000 0.459 14 S N 4.172 119.977 115.700 0.175 0.000 2.498 14 S HA 0.704 5.174 4.470 0.001 0.000 0.324 14 S C -0.547 174.094 174.600 0.068 0.000 1.071 14 S CA -0.534 57.714 58.200 0.080 0.000 1.113 14 S CB -0.149 63.083 63.200 0.053 0.000 0.976 14 S HN 0.517 nan 8.310 nan 0.000 0.462 15 I N 1.748 122.283 120.570 -0.059 0.000 3.133 15 I HA 0.769 4.939 4.170 0.001 0.000 0.311 15 I C -2.794 173.214 176.117 -0.182 0.000 1.072 15 I CA -3.298 57.894 61.300 -0.181 0.000 1.015 15 I CB 1.279 38.898 38.000 -0.635 0.000 1.233 15 I HN 0.256 nan 8.210 nan 0.000 0.473 16 P HA 0.260 nan 4.420 nan 0.000 0.268 16 P C -2.536 174.681 177.300 -0.138 0.000 1.204 16 P CA -0.700 62.339 63.100 -0.102 0.000 0.768 16 P CB -0.293 31.388 31.700 -0.031 0.000 0.842 17 P HA 0.016 nan 4.420 nan 0.000 0.270 17 P C -0.391 176.881 177.300 -0.046 0.000 1.223 17 P CA 0.087 63.154 63.100 -0.055 0.000 0.785 17 P CB -0.048 31.636 31.700 -0.026 0.000 0.923 18 N N -2.153 116.529 118.700 -0.030 0.000 2.725 18 N HA -0.134 4.606 4.740 0.001 0.000 0.251 18 N C -0.989 174.510 175.510 -0.019 0.000 1.031 18 N CA 0.742 53.783 53.050 -0.015 0.000 0.720 18 N CB -1.694 36.789 38.487 -0.006 0.000 0.930 18 N HN 0.360 nan 8.380 nan 0.000 0.543 19 T N 0.051 114.583 114.554 -0.036 0.000 2.879 19 T HA 0.218 4.568 4.350 0.001 0.000 0.290 19 T C -0.631 174.084 174.700 0.024 0.000 0.993 19 T CA -0.733 61.339 62.100 -0.047 0.000 0.975 19 T CB 1.450 70.203 68.868 -0.191 0.000 0.981 19 T HN -0.001 nan 8.240 nan 0.000 0.439 20 D N 3.001 123.426 120.400 0.042 0.000 2.382 20 D HA 0.489 5.129 4.640 0.001 0.000 0.245 20 D C -0.165 176.227 176.300 0.153 0.000 1.120 20 D CA 0.217 54.237 54.000 0.034 0.000 0.890 20 D CB 0.498 41.295 40.800 -0.006 0.000 1.201 20 D HN 0.490 nan 8.370 nan 0.000 0.433 21 F N -1.091 118.844 119.950 -0.026 0.000 2.645 21 F HA 0.585 5.112 4.527 0.000 0.000 0.310 21 F C -0.435 175.399 175.800 0.056 0.000 1.102 21 F CA -1.417 56.609 58.000 0.044 0.000 0.952 21 F CB 1.079 40.073 39.000 -0.011 0.000 1.326 21 F HN -0.162 nan 8.300 nan 0.000 0.456 22 R N 1.694 122.318 120.500 0.207 0.000 2.410 22 R HA 0.731 5.072 4.340 0.001 0.000 0.288 22 R C -0.811 175.664 176.300 0.293 0.000 1.051 22 R CA -0.682 55.503 56.100 0.143 0.000 1.021 22 R CB 1.280 31.657 30.300 0.128 0.000 1.032 22 R HN 0.937 nan 8.270 nan 0.000 0.481 23 A N 4.142 127.101 122.820 0.232 0.000 2.332 23 A HA 0.533 4.854 4.320 0.001 0.000 0.300 23 A C -0.491 177.200 177.584 0.179 0.000 1.153 23 A CA -0.730 51.437 52.037 0.216 0.000 0.764 23 A CB 0.796 19.957 19.000 0.268 0.000 1.174 23 A HN 0.494 nan 8.150 nan 0.000 0.467 24 I N 2.635 123.265 120.570 0.099 0.000 2.354 24 I HA 0.413 4.583 4.170 0.001 0.000 0.292 24 I C -0.916 175.300 176.117 0.166 0.000 0.989 24 I CA -0.294 61.129 61.300 0.205 0.000 1.188 24 I CB 0.739 38.862 38.000 0.204 0.000 1.342 24 I HN 0.542 nan 8.210 nan 0.000 0.457 25 F N 7.096 127.166 119.950 0.199 0.000 2.469 25 F HA 0.666 5.194 4.527 0.000 0.000 0.332 25 F C 0.070 176.033 175.800 0.272 0.000 1.103 25 F CA -0.734 57.371 58.000 0.176 0.000 0.979 25 F CB 1.725 40.799 39.000 0.122 0.000 1.137 25 F HN 0.416 nan 8.300 nan 0.000 0.463 26 F N 0.503 120.557 119.950 0.173 0.000 2.773 26 F HA 0.909 5.437 4.527 0.000 0.000 0.314 26 F C -1.641 174.206 175.800 0.078 0.000 1.160 26 F CA -1.473 56.584 58.000 0.095 0.000 0.920 26 F CB 1.153 40.186 39.000 0.054 0.000 1.323 26 F HN 0.586 nan 8.300 nan 0.000 0.457 27 A N 1.332 124.247 122.820 0.159 0.000 2.475 27 A HA 0.707 5.028 4.320 0.001 0.000 0.301 27 A C -1.713 175.926 177.584 0.092 0.000 1.059 27 A CA -0.924 51.129 52.037 0.026 0.000 0.710 27 A CB 1.467 20.490 19.000 0.037 0.000 1.288 27 A HN 0.740 nan 8.150 nan 0.000 0.408 28 N N 0.959 119.676 118.700 0.029 0.000 3.012 28 N HA 0.553 5.294 4.740 0.001 0.000 0.270 28 N C -0.809 174.704 175.510 0.005 0.000 1.469 28 N CA 0.276 53.354 53.050 0.047 0.000 0.928 28 N CB 1.374 39.892 38.487 0.053 0.000 1.219 28 N HN 0.947 nan 8.380 nan 0.000 0.492 29 A N -0.516 122.305 122.820 0.002 0.000 2.604 29 A HA 0.726 5.046 4.320 0.001 0.000 0.295 29 A C 0.269 177.844 177.584 -0.014 0.000 1.067 29 A CA -0.430 51.590 52.037 -0.028 0.000 0.683 29 A CB 0.751 19.714 19.000 -0.062 0.000 1.281 29 A HN 0.254 nan 8.150 nan 0.000 0.407 30 A N 0.346 123.152 122.820 -0.022 0.000 1.975 30 A HA 0.251 4.571 4.320 0.001 0.000 0.215 30 A C 0.708 178.290 177.584 -0.003 0.000 1.170 30 A CA 0.990 53.025 52.037 -0.004 0.000 0.656 30 A CB -0.186 18.819 19.000 0.008 0.000 0.821 30 A HN 0.771 nan 8.150 nan 0.000 0.449 31 E N 0.533 120.717 120.200 -0.026 0.000 2.277 31 E HA 0.244 4.595 4.350 0.001 0.000 0.274 31 E C -0.699 175.910 176.600 0.015 0.000 1.022 31 E CA -0.549 55.849 56.400 -0.003 0.000 0.853 31 E CB 0.636 30.321 29.700 -0.025 0.000 1.086 31 E HN 0.376 nan 8.360 nan 0.000 0.397 32 Q N 2.226 122.061 119.800 0.058 0.000 2.255 32 Q HA -0.041 4.299 4.340 0.001 0.000 0.280 32 Q C -0.500 175.592 176.000 0.154 0.000 1.068 32 Q CA 0.284 56.130 55.803 0.071 0.000 0.911 32 Q CB 0.465 29.241 28.738 0.064 0.000 1.157 32 Q HN 0.172 nan 8.270 nan 0.000 0.380 33 Q N 2.929 122.788 119.800 0.098 0.000 2.349 33 Q HA 0.156 4.496 4.340 0.001 0.000 0.254 33 Q C -0.508 175.611 176.000 0.199 0.000 0.980 33 Q CA -0.008 55.885 55.803 0.151 0.000 0.924 33 Q CB 0.657 29.444 28.738 0.083 0.000 1.209 33 Q HN 0.523 nan 8.270 nan 0.000 0.445 34 H N 3.671 122.836 119.070 0.158 0.000 2.911 34 H HA 0.305 4.861 4.556 0.001 0.000 0.273 34 H C -0.123 175.400 175.328 0.325 0.000 1.157 34 H CA -0.160 56.065 56.048 0.295 0.000 1.402 34 H CB 0.342 30.285 29.762 0.302 0.000 1.463 34 H HN 0.408 nan 8.280 nan 0.000 0.475 35 I N 4.351 125.194 120.570 0.455 0.000 2.362 35 I HA 0.219 4.389 4.170 0.001 0.000 0.289 35 I C -0.135 176.290 176.117 0.513 0.000 0.994 35 I CA -0.436 61.143 61.300 0.464 0.000 1.158 35 I CB 1.187 39.506 38.000 0.531 0.000 1.315 35 I HN 0.303 nan 8.210 nan 0.000 0.451 36 K N 6.849 127.477 120.400 0.382 0.000 2.316 36 K HA 0.670 4.991 4.320 0.001 0.000 0.251 36 K C -1.254 175.417 176.600 0.118 0.000 0.934 36 K CA -0.770 55.577 56.287 0.101 0.000 0.802 36 K CB 3.057 35.417 32.500 -0.233 0.000 1.171 36 K HN 0.465 nan 8.250 nan 0.000 0.426 37 L N 3.745 124.905 121.223 -0.105 0.000 2.349 37 L HA 0.535 4.875 4.340 0.001 0.000 0.278 37 L C -1.653 174.990 176.870 -0.380 0.000 0.996 37 L CA -0.671 54.014 54.840 -0.258 0.000 0.825 37 L CB 0.577 42.635 42.059 -0.001 0.000 1.243 37 L HN 0.507 nan 8.230 nan 0.000 0.412 38 F N 4.966 124.818 119.950 -0.164 0.000 2.480 38 F HA 0.572 5.100 4.527 0.000 0.000 0.329 38 F C 0.026 175.777 175.800 -0.081 0.000 1.091 38 F CA -0.524 57.425 58.000 -0.086 0.000 0.972 38 F CB 1.886 40.844 39.000 -0.070 0.000 1.150 38 F HN 0.207 nan 8.300 nan 0.000 0.467 39 I N 2.084 122.742 120.570 0.147 0.000 2.406 39 I HA 0.569 4.739 4.170 0.001 0.000 0.290 39 I C 0.575 176.742 176.117 0.083 0.000 0.999 39 I CA -0.396 60.959 61.300 0.092 0.000 1.124 39 I CB 1.247 39.297 38.000 0.082 0.000 1.289 39 I HN 0.831 nan 8.210 nan 0.000 0.441 40 G N 5.550 114.381 108.800 0.052 0.000 2.566 40 G HA2 -0.268 3.692 3.960 0.001 0.000 0.280 40 G HA3 -0.268 3.692 3.960 0.001 0.000 0.280 40 G C 0.288 175.205 174.900 0.028 0.000 1.225 40 G CA 0.298 45.417 45.100 0.032 0.000 0.966 40 G HN 0.652 nan 8.290 nan 0.000 0.560 41 D N 0.787 121.196 120.400 0.016 0.000 2.328 41 D HA 0.241 4.881 4.640 0.001 0.000 0.221 41 D C 1.373 177.679 176.300 0.011 0.000 1.072 41 D CA 0.849 54.846 54.000 -0.004 0.000 0.850 41 D CB 0.257 41.050 40.800 -0.011 0.000 0.922 41 D HN 0.468 nan 8.370 nan 0.000 0.516 42 S N 1.095 116.830 115.700 0.058 0.000 2.558 42 S HA -0.101 4.369 4.470 0.001 0.000 0.293 42 S C 1.330 176.002 174.600 0.121 0.000 1.292 42 S CA -0.138 58.115 58.200 0.088 0.000 1.063 42 S CB 1.306 64.574 63.200 0.113 0.000 0.831 42 S HN 0.093 nan 8.310 nan 0.000 0.499 43 Q N 2.237 122.089 119.800 0.086 0.000 2.167 43 Q HA -0.043 4.297 4.340 0.001 0.000 0.202 43 Q C -0.201 175.925 176.000 0.211 0.000 0.970 43 Q CA 1.242 57.099 55.803 0.090 0.000 0.855 43 Q CB 0.090 28.855 28.738 0.045 0.000 0.911 43 Q HN 0.705 nan 8.270 nan 0.000 0.438 44 E N 1.843 122.154 120.200 0.185 0.000 2.204 44 E HA 0.355 4.706 4.350 0.001 0.000 0.276 44 E C -2.361 174.260 176.600 0.035 0.000 0.974 44 E CA -2.365 54.108 56.400 0.122 0.000 0.815 44 E CB 1.393 31.115 29.700 0.037 0.000 1.119 44 E HN 0.179 nan 8.360 nan 0.000 0.393 45 P HA 0.020 nan 4.420 nan 0.000 0.268 45 P C 0.077 177.205 177.300 -0.288 0.000 1.205 45 P CA 0.123 62.801 63.100 -0.703 0.000 0.771 45 P CB 0.820 32.055 31.700 -0.775 0.000 0.858 46 A N 2.879 125.561 122.820 -0.230 0.000 2.014 46 A HA 0.300 4.620 4.320 0.001 0.000 0.218 46 A C 1.069 178.604 177.584 -0.083 0.000 1.163 46 A CA 1.526 53.503 52.037 -0.100 0.000 0.652 46 A CB -0.459 18.515 19.000 -0.044 0.000 0.808 46 A HN 0.731 nan 8.150 nan 0.000 0.449 47 A N -1.946 120.818 122.820 -0.093 0.000 2.520 47 A HA 0.599 4.919 4.320 0.001 0.000 0.298 47 A C -1.570 175.928 177.584 -0.143 0.000 1.051 47 A CA -0.360 51.619 52.037 -0.096 0.000 0.690 47 A CB 1.030 20.105 19.000 0.125 0.000 1.281 47 A HN 0.808 nan 8.150 nan 0.000 0.402 48 Y N 2.860 122.809 120.300 -0.585 0.000 2.401 48 Y HA 0.624 5.174 4.550 0.000 0.000 0.330 48 Y C -1.464 173.883 175.900 -0.920 0.000 1.071 48 Y CA -1.228 56.548 58.100 -0.539 0.000 1.049 48 Y CB 1.315 39.575 38.460 -0.333 0.000 1.239 48 Y HN 0.776 nan 8.280 nan 0.000 0.437 49 H N 4.810 123.655 119.070 -0.375 0.000 2.679 49 H HA 0.440 4.996 4.556 0.001 0.000 0.360 49 H C -1.081 174.010 175.328 -0.394 0.000 1.105 49 H CA -0.994 54.752 56.048 -0.504 0.000 1.196 49 H CB 2.433 31.899 29.762 -0.493 0.000 1.636 49 H HN 0.534 nan 8.280 nan 0.000 0.531 50 K N 3.611 123.791 120.400 -0.368 0.000 2.334 50 K HA 0.481 4.801 4.320 0.001 0.000 0.265 50 K C -0.584 175.921 176.600 -0.158 0.000 1.039 50 K CA -0.274 55.810 56.287 -0.340 0.000 0.920 50 K CB 1.117 33.295 32.500 -0.538 0.000 1.160 50 K HN 0.284 nan 8.250 nan 0.000 0.451 51 L N 2.007 123.195 121.223 -0.058 0.000 2.381 51 L HA 0.493 4.834 4.340 0.001 0.000 0.268 51 L C 0.325 177.200 176.870 0.009 0.000 0.997 51 L CA -0.852 53.983 54.840 -0.008 0.000 0.818 51 L CB 2.220 44.306 42.059 0.046 0.000 1.310 51 L HN 0.648 nan 8.230 nan 0.000 0.416 52 T N -3.256 111.305 114.554 0.010 0.000 2.905 52 T HA 0.266 4.617 4.350 0.001 0.000 0.283 52 T C 0.966 175.690 174.700 0.039 0.000 1.031 52 T CA -0.378 61.734 62.100 0.020 0.000 1.002 52 T CB 1.548 70.422 68.868 0.011 0.000 1.200 52 T HN 0.520 nan 8.240 nan 0.000 0.560 53 T N 0.931 115.510 114.554 0.041 0.000 2.699 53 T HA -0.139 4.212 4.350 0.001 0.000 0.268 53 T C 1.964 176.690 174.700 0.044 0.000 1.036 53 T CA 1.610 63.745 62.100 0.057 0.000 1.147 53 T CB -0.355 68.541 68.868 0.047 0.000 0.862 53 T HN 0.580 nan 8.240 nan 0.000 0.446 54 R N 1.091 121.607 120.500 0.026 0.000 2.189 54 R HA -0.025 4.315 4.340 0.001 0.000 0.223 54 R C 1.654 177.961 176.300 0.012 0.000 1.092 54 R CA 1.055 57.164 56.100 0.016 0.000 0.989 54 R CB -0.190 30.116 30.300 0.009 0.000 0.876 54 R HN 0.394 nan 8.270 nan 0.000 0.457 55 D N 0.034 120.444 120.400 0.015 0.000 2.323 55 D HA 0.058 4.698 4.640 0.001 0.000 0.209 55 D C 1.241 177.546 176.300 0.007 0.000 0.973 55 D CA 1.004 55.006 54.000 0.004 0.000 0.874 55 D CB 0.133 40.930 40.800 -0.005 0.000 0.930 55 D HN 0.313 nan 8.370 nan 0.000 0.521 56 G N 1.733 110.550 108.800 0.029 0.000 2.601 56 G HA2 -0.237 3.723 3.960 0.001 0.000 0.252 56 G HA3 -0.237 3.723 3.960 0.001 0.000 0.252 56 G C -2.444 172.487 174.900 0.053 0.000 1.294 56 G CA -0.321 44.796 45.100 0.029 0.000 0.912 56 G HN 0.142 nan 8.290 nan 0.000 0.574 57 P HA 0.657 nan 4.420 nan 0.000 0.283 57 P C -0.829 176.469 177.300 -0.004 0.000 1.278 57 P CA -0.562 62.578 63.100 0.065 0.000 0.834 57 P CB 1.478 33.188 31.700 0.017 0.000 1.150 58 R N 0.338 120.843 120.500 0.008 0.000 2.725 58 R HA 0.503 4.843 4.340 0.001 0.000 0.277 58 R C -0.622 175.717 176.300 0.065 0.000 0.987 58 R CA -0.675 55.336 56.100 -0.150 0.000 0.901 58 R CB 2.144 32.010 30.300 -0.723 0.000 1.207 58 R HN 0.604 nan 8.270 nan 0.000 0.463 59 E N 1.038 121.263 120.200 0.042 0.000 2.246 59 E HA 0.626 4.977 4.350 0.001 0.000 0.266 59 E C -1.539 175.148 176.600 0.145 0.000 0.880 59 E CA -0.565 55.925 56.400 0.149 0.000 0.762 59 E CB 1.895 31.648 29.700 0.088 0.000 1.180 59 E HN 0.698 nan 8.360 nan 0.000 0.416 60 A N 3.080 126.045 122.820 0.242 0.000 2.337 60 A HA 0.703 5.023 4.320 0.001 0.000 0.331 60 A C -0.654 176.955 177.584 0.041 0.000 1.137 60 A CA -0.578 51.558 52.037 0.166 0.000 0.807 60 A CB 1.903 21.075 19.000 0.287 0.000 1.250 60 A HN 0.544 nan 8.150 nan 0.000 0.468 61 T N 2.237 116.762 114.554 -0.048 0.000 2.809 61 T HA 0.637 4.987 4.350 0.001 0.000 0.284 61 T C -0.608 173.941 174.700 -0.253 0.000 0.992 61 T CA -0.058 61.950 62.100 -0.153 0.000 0.957 61 T CB 0.277 69.094 68.868 -0.084 0.000 0.942 61 T HN 0.483 nan 8.240 nan 0.000 0.439 62 L N 2.664 123.575 121.223 -0.520 0.000 2.415 62 L HA 0.609 4.950 4.340 0.001 0.000 0.256 62 L C -0.297 176.244 176.870 -0.548 0.000 1.010 62 L CA -1.137 53.369 54.840 -0.556 0.000 0.826 62 L CB 2.262 43.883 42.059 -0.729 0.000 1.405 62 L HN 0.474 nan 8.230 nan 0.000 0.410 63 N N -0.126 118.435 118.700 -0.232 0.000 2.400 63 N HA 0.128 4.869 4.740 0.001 0.000 0.288 63 N C 0.658 176.235 175.510 0.110 0.000 1.024 63 N CA -0.063 52.956 53.050 -0.052 0.000 0.894 63 N CB 2.058 40.525 38.487 -0.034 0.000 1.173 63 N HN 0.729 nan 8.380 nan 0.000 0.487 64 S N 2.336 118.162 115.700 0.210 0.000 2.507 64 S HA 0.040 4.510 4.470 0.001 0.000 0.235 64 S C 1.425 176.051 174.600 0.043 0.000 0.988 64 S CA 0.703 58.996 58.200 0.154 0.000 0.944 64 S CB -0.596 62.567 63.200 -0.061 0.000 0.762 64 S HN 0.958 nan 8.310 nan 0.000 0.526 65 G N 3.733 112.550 108.800 0.029 0.000 2.665 65 G HA2 -0.515 3.445 3.960 0.001 0.000 0.326 65 G HA3 -0.515 3.445 3.960 0.001 0.000 0.326 65 G C 0.649 175.548 174.900 -0.003 0.000 1.231 65 G CA 0.661 45.768 45.100 0.012 0.000 0.992 65 G HN 0.834 nan 8.290 nan 0.000 0.549 66 N N 2.746 121.446 118.700 -0.001 0.000 2.550 66 N HA 0.295 5.035 4.740 0.001 0.000 0.186 66 N C 1.779 177.277 175.510 -0.019 0.000 1.110 66 N CA 1.999 55.045 53.050 -0.008 0.000 0.912 66 N CB -0.145 38.341 38.487 -0.002 0.000 0.968 66 N HN 2.396 nan 8.380 nan 0.000 0.448 67 G N -0.653 108.127 108.800 -0.033 0.000 2.195 67 G HA2 -0.221 3.739 3.960 0.001 0.000 0.224 67 G HA3 -0.221 3.739 3.960 0.001 0.000 0.224 67 G C -0.437 174.430 174.900 -0.055 0.000 0.990 67 G CA -0.079 44.980 45.100 -0.068 0.000 0.639 67 G HN 0.317 nan 8.290 nan 0.000 0.514 68 K N 1.372 121.760 120.400 -0.020 0.000 2.267 68 K HA 0.580 4.900 4.320 0.001 0.000 0.282 68 K C 0.115 176.721 176.600 0.010 0.000 1.078 68 K CA -0.447 55.842 56.287 0.004 0.000 0.903 68 K CB 0.929 33.434 32.500 0.008 0.000 1.111 68 K HN 0.276 nan 8.250 nan 0.000 0.475 69 I N 3.660 124.247 120.570 0.027 0.000 2.378 69 I HA 0.391 4.561 4.170 0.001 0.000 0.291 69 I C 0.506 176.653 176.117 0.049 0.000 0.992 69 I CA -0.777 60.522 61.300 -0.001 0.000 1.154 69 I CB 1.425 39.379 38.000 -0.077 0.000 1.315 69 I HN 0.513 nan 8.210 nan 0.000 0.448 70 R N 4.828 125.316 120.500 -0.019 0.000 2.807 70 R HA 0.751 5.091 4.340 0.001 0.000 0.276 70 R C -2.089 174.171 176.300 -0.067 0.000 0.979 70 R CA -0.529 55.597 56.100 0.043 0.000 0.928 70 R CB 1.917 32.258 30.300 0.069 0.000 1.191 70 R HN 0.198 nan 8.270 nan 0.000 0.471 71 F N 0.525 120.634 119.950 0.265 0.000 2.532 71 F HA 0.450 4.977 4.527 0.001 0.000 0.321 71 F C -0.262 175.681 175.800 0.238 0.000 1.089 71 F CA -0.579 57.583 58.000 0.270 0.000 0.926 71 F CB 2.586 41.719 39.000 0.221 0.000 1.168 71 F HN 0.501 nan 8.300 nan 0.000 0.459 72 E N 2.005 122.487 120.200 0.470 0.000 2.256 72 E HA 0.652 5.003 4.350 0.001 0.000 0.268 72 E C -1.576 175.206 176.600 0.303 0.000 0.877 72 E CA -0.868 55.727 56.400 0.326 0.000 0.757 72 E CB 3.073 32.966 29.700 0.322 0.000 1.183 72 E HN 0.251 nan 8.360 nan 0.000 0.418 73 V N 1.888 121.931 119.914 0.216 0.000 2.588 73 V HA 0.514 4.634 4.120 0.001 0.000 0.304 73 V C -0.470 175.704 176.094 0.132 0.000 1.042 73 V CA -0.667 61.748 62.300 0.191 0.000 0.877 73 V CB 1.764 33.670 31.823 0.139 0.000 0.996 73 V HN 0.746 nan 8.190 nan 0.000 0.425 74 S N 3.975 119.760 115.700 0.143 0.000 2.536 74 S HA 0.894 5.365 4.470 0.001 0.000 0.287 74 S C -1.320 173.312 174.600 0.052 0.000 1.101 74 S CA -0.593 57.645 58.200 0.063 0.000 0.950 74 S CB 2.174 65.382 63.200 0.012 0.000 1.056 74 S HN 0.534 nan 8.310 nan 0.000 0.481 75 V N 3.501 123.425 119.914 0.017 0.000 2.577 75 V HA 0.511 4.631 4.120 0.001 0.000 0.303 75 V C -0.445 175.656 176.094 0.012 0.000 1.042 75 V CA -0.979 61.340 62.300 0.033 0.000 0.872 75 V CB 1.318 33.156 31.823 0.026 0.000 0.998 75 V HN 1.054 nan 8.190 nan 0.000 0.423 76 N N 3.391 122.090 118.700 -0.002 0.000 2.721 76 N HA -0.217 4.524 4.740 0.001 0.000 0.249 76 N C 1.189 176.679 175.510 -0.034 0.000 1.072 76 N CA 1.604 54.654 53.050 0.000 0.000 0.710 76 N CB -1.026 37.495 38.487 0.056 0.000 0.993 76 N HN 1.696 nan 8.380 nan 0.000 0.547 77 G N -1.267 107.473 108.800 -0.100 0.000 2.153 77 G HA2 -0.360 3.600 3.960 0.001 0.000 0.252 77 G HA3 -0.360 3.600 3.960 0.001 0.000 0.252 77 G C -0.073 174.804 174.900 -0.038 0.000 0.994 77 G CA 0.936 45.987 45.100 -0.082 0.000 0.698 77 G HN 0.553 nan 8.290 nan 0.000 0.521 78 K N 1.055 121.443 120.400 -0.020 0.000 2.244 78 K HA 0.467 4.788 4.320 0.001 0.000 0.260 78 K C -2.539 174.067 176.600 0.009 0.000 0.951 78 K CA -2.093 54.194 56.287 0.001 0.000 0.826 78 K CB 2.587 35.098 32.500 0.019 0.000 1.108 78 K HN 0.005 nan 8.250 nan 0.000 0.433 79 P HA 0.018 nan 4.420 nan 0.000 0.271 79 P C -0.698 176.616 177.300 0.023 0.000 1.220 79 P CA -0.091 63.024 63.100 0.025 0.000 0.768 79 P CB 0.813 32.528 31.700 0.025 0.000 0.848 80 S N 1.657 117.373 115.700 0.026 0.000 2.580 80 S HA 0.438 4.909 4.470 0.001 0.000 0.274 80 S C 0.591 175.193 174.600 0.005 0.000 1.329 80 S CA -0.489 57.709 58.200 -0.004 0.000 1.036 80 S CB 0.581 63.769 63.200 -0.020 0.000 0.919 80 S HN 0.641 nan 8.310 nan 0.000 0.515 81 A N 2.743 125.550 122.820 -0.022 0.000 2.498 81 A HA 0.486 4.807 4.320 0.001 0.000 0.239 81 A C 0.766 178.381 177.584 0.051 0.000 1.068 81 A CA -0.192 51.866 52.037 0.035 0.000 0.766 81 A CB -0.256 18.789 19.000 0.074 0.000 1.003 81 A HN 0.842 nan 8.150 nan 0.000 0.497 82 T N -0.738 113.888 114.554 0.120 0.000 2.907 82 T HA 0.750 5.101 4.350 0.001 0.000 0.290 82 T C -1.081 173.707 174.700 0.146 0.000 1.066 82 T CA -0.669 61.505 62.100 0.122 0.000 1.012 82 T CB 2.038 70.955 68.868 0.082 0.000 1.184 82 T HN 0.630 nan 8.240 nan 0.000 0.522 83 D N -1.087 119.374 120.400 0.101 0.000 2.609 83 D HA 0.688 5.329 4.640 0.001 0.000 0.239 83 D C -1.556 174.740 176.300 -0.007 0.000 1.229 83 D CA -0.308 53.711 54.000 0.030 0.000 0.808 83 D CB 2.208 43.019 40.800 0.017 0.000 1.448 83 D HN 1.060 nan 8.370 nan 0.000 0.433 84 A N 1.286 124.072 122.820 -0.057 0.000 2.606 84 A HA 0.929 5.250 4.320 0.001 0.000 0.293 84 A C -1.196 176.362 177.584 -0.043 0.000 1.082 84 A CA -0.730 51.264 52.037 -0.072 0.000 0.685 84 A CB 1.723 20.531 19.000 -0.321 0.000 1.284 84 A HN 0.662 nan 8.150 nan 0.000 0.408 85 R N 0.447 121.002 120.500 0.092 0.000 2.710 85 R HA 0.780 5.120 4.340 0.001 0.000 0.270 85 R C -1.948 174.526 176.300 0.289 0.000 1.021 85 R CA -0.852 55.318 56.100 0.117 0.000 0.889 85 R CB 0.904 31.248 30.300 0.073 0.000 1.243 85 R HN 0.502 nan 8.270 nan 0.000 0.464 86 L N 1.016 122.382 121.223 0.238 0.000 2.343 86 L HA 0.747 5.087 4.340 0.001 0.000 0.275 86 L C -0.053 176.904 176.870 0.145 0.000 1.056 86 L CA -0.811 54.177 54.840 0.246 0.000 0.804 86 L CB 1.939 44.135 42.059 0.228 0.000 1.203 86 L HN 0.975 nan 8.230 nan 0.000 0.440 87 A N 2.943 125.844 122.820 0.136 0.000 3.409 87 A HA 0.476 4.796 4.320 0.001 0.000 0.282 87 A C -2.584 175.067 177.584 0.112 0.000 1.064 87 A CA -0.926 51.163 52.037 0.086 0.000 0.889 87 A CB -0.161 18.867 19.000 0.046 0.000 1.251 87 A HN 0.366 nan 8.150 nan 0.000 0.538 88 P HA 0.357 nan 4.420 nan 0.000 0.274 88 P C -0.398 176.941 177.300 0.065 0.000 1.231 88 P CA 0.101 63.237 63.100 0.061 0.000 0.790 88 P CB 1.050 32.740 31.700 -0.016 0.000 0.951 89 I N 2.955 123.593 120.570 0.113 0.000 2.328 89 I HA 0.200 4.371 4.170 0.001 0.000 0.287 89 I C 0.290 176.402 176.117 -0.008 0.000 1.012 89 I CA -0.415 60.929 61.300 0.075 0.000 1.195 89 I CB 0.495 38.600 38.000 0.176 0.000 1.350 89 I HN 0.139 nan 8.210 nan 0.000 0.464 90 N N 6.038 124.666 118.700 -0.120 0.000 2.469 90 N HA 0.477 5.217 4.740 0.001 0.000 0.253 90 N C -0.097 175.144 175.510 -0.447 0.000 0.970 90 N CA -0.148 52.741 53.050 -0.268 0.000 0.940 90 N CB 2.437 40.825 38.487 -0.165 0.000 1.128 90 N HN 0.748 nan 8.380 nan 0.000 0.503 91 G N 0.966 109.150 108.800 -1.027 0.000 3.105 91 G HA2 0.622 4.582 3.960 0.001 0.000 0.277 91 G HA3 0.622 4.582 3.960 0.001 0.000 0.277 91 G C -0.958 173.384 174.900 -0.930 0.000 1.375 91 G CA -0.449 44.052 45.100 -0.997 0.000 0.962 91 G HN 0.286 nan 8.290 nan 0.000 0.541 92 K N -0.126 120.075 120.400 -0.331 0.000 2.426 92 K HA 0.402 4.723 4.320 0.001 0.000 0.251 92 K C -0.614 176.130 176.600 0.241 0.000 0.941 92 K CA -0.697 55.575 56.287 -0.025 0.000 0.808 92 K CB 2.792 35.276 32.500 -0.028 0.000 1.265 92 K HN 0.349 nan 8.250 nan 0.000 0.432 93 K N 0.265 120.814 120.400 0.247 0.000 2.180 93 K HA 0.125 4.446 4.320 0.001 0.000 0.251 93 K C 0.977 177.636 176.600 0.098 0.000 1.014 93 K CA -0.136 56.256 56.287 0.176 0.000 0.913 93 K CB 0.589 33.169 32.500 0.135 0.000 1.008 93 K HN 0.504 nan 8.250 nan 0.000 0.490 94 S N 1.557 117.299 115.700 0.070 0.000 2.393 94 S HA -0.253 4.217 4.470 0.001 0.000 0.234 94 S C 1.277 175.899 174.600 0.036 0.000 1.064 94 S CA 2.247 60.474 58.200 0.044 0.000 1.088 94 S CB -0.531 62.688 63.200 0.031 0.000 0.939 94 S HN 0.882 nan 8.310 nan 0.000 0.448 95 D N 0.039 120.461 120.400 0.037 0.000 2.352 95 D HA 0.248 4.888 4.640 0.001 0.000 0.232 95 D C 1.175 177.492 176.300 0.028 0.000 1.055 95 D CA 0.815 54.833 54.000 0.029 0.000 0.891 95 D CB -0.618 40.199 40.800 0.027 0.000 0.897 95 D HN 0.484 nan 8.370 nan 0.000 0.529 96 G N -0.124 108.696 108.800 0.033 0.000 2.195 96 G HA2 -0.283 3.677 3.960 0.001 0.000 0.246 96 G HA3 -0.283 3.677 3.960 0.001 0.000 0.246 96 G C 0.386 175.300 174.900 0.023 0.000 0.984 96 G CA 0.294 45.407 45.100 0.022 0.000 0.633 96 G HN 0.890 nan 8.290 nan 0.000 0.525 97 S N 1.396 117.122 115.700 0.042 0.000 2.548 97 S HA 0.663 5.133 4.470 0.001 0.000 0.277 97 S C -1.890 172.747 174.600 0.061 0.000 1.315 97 S CA -0.805 57.422 58.200 0.046 0.000 1.050 97 S CB 2.091 65.323 63.200 0.054 0.000 0.918 97 S HN 0.307 nan 8.310 nan 0.000 0.497 98 P HA 0.486 nan 4.420 nan 0.000 0.277 98 P C -0.823 176.524 177.300 0.078 0.000 1.240 98 P CA -0.575 62.509 63.100 -0.026 0.000 0.798 98 P CB 0.243 31.913 31.700 -0.050 0.000 0.979 99 F N -2.072 117.878 119.950 0.000 0.000 2.613 99 F HA 0.817 5.345 4.527 0.000 0.000 0.310 99 F C -1.218 174.576 175.800 -0.010 0.000 1.085 99 F CA -0.873 57.125 58.000 -0.003 0.000 0.945 99 F CB 1.187 40.186 39.000 -0.002 0.000 1.298 99 F HN 0.081 nan 8.300 nan 0.000 0.455 100 T N 2.368 117.048 114.554 0.210 0.000 2.928 100 T HA 0.608 4.958 4.350 0.001 0.000 0.296 100 T C -1.327 173.439 174.700 0.110 0.000 1.000 100 T CA -0.637 61.517 62.100 0.089 0.000 0.989 100 T CB 1.672 70.536 68.868 -0.008 0.000 1.005 100 T HN 0.616 nan 8.240 nan 0.000 0.442 101 V N 4.225 124.204 119.914 0.108 0.000 2.417 101 V HA 0.465 4.585 4.120 0.001 0.000 0.291 101 V C -0.087 175.855 176.094 -0.253 0.000 1.024 101 V CA -1.095 61.166 62.300 -0.065 0.000 0.861 101 V CB 1.564 33.445 31.823 0.096 0.000 0.985 101 V HN 0.767 nan 8.190 nan 0.000 0.436 102 N N 3.618 121.876 118.700 -0.737 0.000 2.479 102 N HA 0.623 5.363 4.740 0.001 0.000 0.285 102 N C -1.141 173.640 175.510 -1.215 0.000 1.075 102 N CA -0.025 52.381 53.050 -1.073 0.000 0.967 102 N CB 1.773 38.948 38.487 -2.187 0.000 1.137 102 N HN 0.488 nan 8.380 nan 0.000 0.472 103 F N -0.543 119.108 119.950 -0.499 0.000 2.576 103 F HA 0.558 5.086 4.527 0.001 0.000 0.313 103 F C 0.812 176.549 175.800 -0.105 0.000 1.078 103 F CA -0.896 56.962 58.000 -0.237 0.000 0.921 103 F CB 2.265 41.202 39.000 -0.105 0.000 1.232 103 F HN 0.326 nan 8.300 nan 0.000 0.459 104 G N 2.103 110.987 108.800 0.141 0.000 2.495 104 G HA2 0.785 4.745 3.960 0.001 0.000 0.318 104 G HA3 0.785 4.745 3.960 0.001 0.000 0.318 104 G C -1.593 173.371 174.900 0.106 0.000 1.257 104 G CA -0.670 44.476 45.100 0.077 0.000 0.962 104 G HN 0.558 nan 8.290 nan 0.000 0.483 105 I N 1.121 121.852 120.570 0.269 0.000 2.533 105 I HA 0.414 4.584 4.170 0.001 0.000 0.290 105 I C -0.730 175.517 176.117 0.217 0.000 1.056 105 I CA -1.039 60.361 61.300 0.167 0.000 1.057 105 I CB 2.553 40.626 38.000 0.123 0.000 1.240 105 I HN 0.129 nan 8.210 nan 0.000 0.423 106 V N 6.279 126.206 119.914 0.021 0.000 2.588 106 V HA 0.649 4.769 4.120 0.001 0.000 0.304 106 V C -0.212 175.804 176.094 -0.131 0.000 1.042 106 V CA -0.714 61.544 62.300 -0.071 0.000 0.877 106 V CB 2.099 33.712 31.823 -0.351 0.000 0.996 106 V HN 0.545 nan 8.190 nan 0.000 0.425 107 V N 1.380 121.262 119.914 -0.054 0.000 3.102 107 V HA 1.067 5.187 4.120 0.001 0.000 0.312 107 V C -0.325 175.777 176.094 0.014 0.000 1.135 107 V CA -0.561 61.718 62.300 -0.035 0.000 1.022 107 V CB 2.129 33.971 31.823 0.033 0.000 1.056 107 V HN 1.080 nan 8.190 nan 0.000 0.436 108 S N 0.526 116.210 115.700 -0.027 0.000 2.556 108 S HA 0.805 5.276 4.470 0.001 0.000 0.271 108 S C -1.160 173.282 174.600 -0.263 0.000 1.135 108 S CA -0.544 57.606 58.200 -0.083 0.000 0.858 108 S CB 2.106 65.274 63.200 -0.054 0.000 1.114 108 S HN 1.339 nan 8.310 nan 0.000 0.468 109 E N 0.871 120.782 120.200 -0.482 0.000 2.218 109 E HA 0.405 4.756 4.350 0.001 0.000 0.263 109 E C -0.410 176.016 176.600 -0.291 0.000 0.879 109 E CA -0.607 55.431 56.400 -0.603 0.000 0.762 109 E CB 1.398 30.317 29.700 -1.301 0.000 1.166 109 E HN 0.689 nan 8.360 nan 0.000 0.415 110 D N 3.421 123.715 120.400 -0.177 0.000 2.340 110 D HA 0.168 4.808 4.640 0.001 0.000 0.220 110 D C 1.117 177.464 176.300 0.078 0.000 1.039 110 D CA 0.601 54.552 54.000 -0.080 0.000 0.866 110 D CB 0.250 40.958 40.800 -0.154 0.000 0.913 110 D HN 0.665 nan 8.370 nan 0.000 0.523 111 G N -0.072 108.779 108.800 0.085 0.000 2.201 111 G HA2 -0.276 3.685 3.960 0.001 0.000 0.212 111 G HA3 -0.276 3.685 3.960 0.001 0.000 0.212 111 G C 0.812 175.835 174.900 0.206 0.000 0.994 111 G CA 0.186 45.373 45.100 0.145 0.000 0.644 111 G HN 0.426 nan 8.290 nan 0.000 0.508 112 H N 1.223 120.274 119.070 -0.031 0.000 2.497 112 H HA 0.355 4.912 4.556 0.001 0.000 0.282 112 H C 1.330 176.655 175.328 -0.004 0.000 1.003 112 H CA 1.307 57.348 56.048 -0.012 0.000 1.307 112 H CB 0.309 30.066 29.762 -0.008 0.000 1.437 112 H HN 0.748 nan 8.280 nan 0.000 0.544 113 D N -1.843 118.628 120.400 0.119 0.000 3.076 113 D HA 0.282 4.922 4.640 0.001 0.000 0.301 113 D C -0.268 176.074 176.300 0.070 0.000 1.260 113 D CA -0.496 53.550 54.000 0.077 0.000 1.027 113 D CB 0.394 41.235 40.800 0.069 0.000 1.370 113 D HN -0.080 nan 8.370 nan 0.000 0.602 114 S N -1.264 114.493 115.700 0.095 0.000 2.668 114 S HA 0.250 4.721 4.470 0.001 0.000 0.244 114 S C -0.434 174.299 174.600 0.221 0.000 1.140 114 S CA -0.514 57.793 58.200 0.178 0.000 1.134 114 S CB -0.366 62.940 63.200 0.178 0.000 0.954 114 S HN 0.471 nan 8.310 nan 0.000 0.490 115 D N 0.394 120.876 120.400 0.138 0.000 2.249 115 D HA -0.057 4.583 4.640 0.001 0.000 0.205 115 D C 0.198 176.627 176.300 0.216 0.000 0.962 115 D CA 0.064 54.146 54.000 0.136 0.000 0.860 115 D CB -0.792 40.052 40.800 0.072 0.000 0.955 115 D HN 0.331 nan 8.370 nan 0.000 0.505 116 Y N 0.298 120.598 120.300 -0.000 0.000 4.177 116 Y HA -0.262 4.288 4.550 0.001 0.000 0.227 116 Y C 0.383 176.266 175.900 -0.028 0.000 1.154 116 Y CA 0.721 58.814 58.100 -0.012 0.000 1.887 116 Y CB -2.360 36.094 38.460 -0.009 0.000 1.594 116 Y HN 0.390 nan 8.280 nan 0.000 0.668 117 N N -2.005 116.712 118.700 0.028 0.000 2.235 117 N HA 0.085 4.825 4.740 0.001 0.000 0.231 117 N C 0.644 176.114 175.510 -0.066 0.000 1.177 117 N CA 0.487 53.532 53.050 -0.008 0.000 0.874 117 N CB 0.239 38.742 38.487 0.028 0.000 1.097 117 N HN 0.241 nan 8.380 nan 0.000 0.518 118 D N 0.702 121.048 120.400 -0.091 0.000 2.091 118 D HA 0.021 4.662 4.640 0.001 0.000 0.199 118 D C 0.594 176.834 176.300 -0.100 0.000 0.980 118 D CA 1.355 55.298 54.000 -0.095 0.000 0.831 118 D CB -0.076 40.654 40.800 -0.118 0.000 0.987 118 D HN 0.417 nan 8.370 nan 0.000 0.460 119 G N 0.127 108.859 108.800 -0.114 0.000 2.609 119 G HA2 0.600 4.560 3.960 0.001 0.000 0.308 119 G HA3 0.600 4.560 3.960 0.001 0.000 0.308 119 G C -0.837 173.941 174.900 -0.202 0.000 1.369 119 G CA -0.428 44.606 45.100 -0.110 0.000 0.958 119 G HN -0.001 nan 8.290 nan 0.000 0.499 120 I N 1.634 121.984 120.570 -0.367 0.000 2.545 120 I HA 0.497 4.668 4.170 0.001 0.000 0.292 120 I C -0.697 175.157 176.117 -0.439 0.000 1.040 120 I CA -1.180 59.815 61.300 -0.508 0.000 1.068 120 I CB 2.662 40.113 38.000 -0.914 0.000 1.251 120 I HN 0.120 nan 8.210 nan 0.000 0.424 121 V N 6.120 125.804 119.914 -0.383 0.000 2.638 121 V HA 0.459 4.579 4.120 0.001 0.000 0.306 121 V C -0.430 175.537 176.094 -0.212 0.000 1.052 121 V CA -0.715 61.348 62.300 -0.395 0.000 0.885 121 V CB 2.369 33.780 31.823 -0.687 0.000 0.999 121 V HN 0.391 nan 8.190 nan 0.000 0.424 122 V N 5.834 125.721 119.914 -0.045 0.000 2.417 122 V HA 0.512 4.632 4.120 0.001 0.000 0.291 122 V C -0.214 175.935 176.094 0.091 0.000 1.024 122 V CA -0.499 61.849 62.300 0.080 0.000 0.861 122 V CB 1.652 33.604 31.823 0.215 0.000 0.985 122 V HN 0.638 nan 8.190 nan 0.000 0.436 123 L N 4.513 125.783 121.223 0.078 0.000 2.325 123 L HA 0.699 5.039 4.340 0.001 0.000 0.279 123 L C -0.169 176.791 176.870 0.150 0.000 1.054 123 L CA -0.298 54.626 54.840 0.140 0.000 0.804 123 L CB 1.457 43.489 42.059 -0.045 0.000 1.200 123 L HN 0.562 nan 8.230 nan 0.000 0.436 124 Q N 3.278 123.192 119.800 0.190 0.000 2.284 124 Q HA 0.387 4.727 4.340 0.001 0.000 0.269 124 Q C -2.113 173.977 176.000 0.150 0.000 1.026 124 Q CA -0.555 55.145 55.803 -0.172 0.000 0.831 124 Q CB 2.896 31.450 28.738 -0.307 0.000 1.322 124 Q HN 0.685 nan 8.270 nan 0.000 0.419 125 W N 2.993 124.135 121.300 -0.263 0.000 3.137 125 W HA 0.773 5.433 4.660 0.000 0.000 0.324 125 W C -2.971 173.469 176.519 -0.133 0.000 1.253 125 W CA -1.689 55.588 57.345 -0.113 0.000 1.183 125 W CB 0.392 29.846 29.460 -0.009 0.000 1.424 125 W HN 0.327 nan 8.180 nan 0.000 0.566 126 P HA 0.249 nan 4.420 nan 0.000 0.277 126 P C 0.240 177.594 177.300 0.091 0.000 1.271 126 P CA -0.223 62.987 63.100 0.183 0.000 0.795 126 P CB 1.752 33.533 31.700 0.134 0.000 1.101 127 I N -3.971 116.656 120.570 0.096 0.000 4.009 127 I HA 0.428 4.599 4.170 0.001 0.000 0.331 127 I C 0.694 176.831 176.117 0.032 0.000 1.462 127 I CA -0.519 60.815 61.300 0.057 0.000 1.117 127 I CB 0.209 38.248 38.000 0.066 0.000 1.091 127 I HN 0.137 nan 8.210 nan 0.000 0.410 128 G N 0.000 108.818 108.800 0.030 0.000 5.446 128 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 128 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 128 G CA 0.000 45.111 45.100 0.018 0.000 0.502 128 G HN 0.000 nan 8.290 nan 0.000 0.925