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 1ocw_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLQQSGAE LVKPGASVKL ScKASGYTFT SYWMHWVKQR PGRGLEWIGR DATA SEQUENCE IDPNGGGTKY NEKFKSKATL TVDKPSSTAY MQLSSLTSED SAVYYcARMW DATA SEQUENCE YYGTYYFDYW GQGTTLTVSS 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.551 176.600 -0.081 0.000 1.382 1 E CA 0.000 56.345 56.400 -0.092 0.000 0.976 1 E CB 0.000 29.661 29.700 -0.064 0.000 0.812 2 V N 2.478 122.380 119.914 -0.020 0.000 2.530 2 V HA 0.153 4.273 4.120 0.000 0.000 0.282 2 V C 0.641 176.636 176.094 -0.165 0.000 1.048 2 V CA 0.083 62.368 62.300 -0.023 0.000 0.997 2 V CB 1.093 32.986 31.823 0.116 0.000 0.987 2 V HN 0.443 nan 8.190 nan 0.000 0.477 3 Q N 5.495 125.218 119.800 -0.127 0.000 2.301 3 Q HA 0.854 5.194 4.340 0.000 0.000 0.267 3 Q C -1.490 174.456 176.000 -0.089 0.000 1.035 3 Q CA -0.937 54.776 55.803 -0.151 0.000 0.856 3 Q CB 2.361 31.026 28.738 -0.121 0.000 1.337 3 Q HN 0.585 nan 8.270 nan 0.000 0.450 4 L N 1.342 122.511 121.223 -0.090 0.000 2.408 4 L HA 0.491 4.831 4.340 0.000 0.000 0.268 4 L C -1.094 175.736 176.870 -0.067 0.000 0.986 4 L CA -1.036 53.757 54.840 -0.079 0.000 0.820 4 L CB 2.321 44.315 42.059 -0.107 0.000 1.303 4 L HN 0.635 nan 8.230 nan 0.000 0.411 5 Q N 2.460 122.224 119.800 -0.060 0.000 2.325 5 Q HA 0.556 4.897 4.340 0.000 0.000 0.270 5 Q C -1.331 174.654 176.000 -0.024 0.000 1.020 5 Q CA -0.419 55.366 55.803 -0.029 0.000 0.785 5 Q CB 2.561 31.292 28.738 -0.012 0.000 1.259 5 Q HN 0.436 nan 8.270 nan 0.000 0.452 6 Q N 0.079 119.885 119.800 0.010 0.000 2.458 6 Q HA 0.703 5.043 4.340 0.000 0.000 0.282 6 Q C -0.671 175.375 176.000 0.076 0.000 1.106 6 Q CA -1.141 54.694 55.803 0.053 0.000 0.814 6 Q CB 2.076 30.862 28.738 0.081 0.000 1.425 6 Q HN 0.640 nan 8.270 nan 0.000 0.437 7 S N -0.480 115.280 115.700 0.101 0.000 2.580 7 S HA 0.296 4.766 4.470 0.000 0.000 0.274 7 S C 1.072 175.729 174.600 0.095 0.000 1.329 7 S CA 0.014 58.268 58.200 0.090 0.000 1.036 7 S CB 1.001 64.257 63.200 0.093 0.000 0.919 7 S HN 0.790 nan 8.310 nan 0.000 0.515 8 G N 2.565 111.411 108.800 0.077 0.000 2.628 8 G HA2 0.275 4.235 3.960 0.000 0.000 0.217 8 G HA3 0.275 4.235 3.960 0.000 0.000 0.217 8 G C 0.449 175.400 174.900 0.085 0.000 1.240 8 G CA 0.828 45.974 45.100 0.075 0.000 0.792 8 G HN 1.595 nan 8.290 nan 0.000 0.593 9 A N -1.673 121.192 122.820 0.075 0.000 2.520 9 A HA 0.701 5.021 4.320 0.000 0.000 0.298 9 A C -1.209 176.413 177.584 0.064 0.000 1.051 9 A CA -0.534 51.547 52.037 0.073 0.000 0.690 9 A CB 1.833 20.868 19.000 0.058 0.000 1.281 9 A HN 0.139 nan 8.150 nan 0.000 0.402 10 E N 1.039 121.277 120.200 0.064 0.000 2.272 10 E HA 0.538 4.888 4.350 0.000 0.000 0.269 10 E C -1.427 175.196 176.600 0.038 0.000 0.877 10 E CA -0.526 55.903 56.400 0.048 0.000 0.755 10 E CB 1.991 31.718 29.700 0.045 0.000 1.192 10 E HN 0.686 nan 8.360 nan 0.000 0.422 11 L N 0.203 121.442 121.223 0.027 0.000 2.296 11 L HA 0.823 5.163 4.340 0.000 0.000 0.286 11 L C -0.217 176.660 176.870 0.011 0.000 1.023 11 L CA -0.832 54.020 54.840 0.020 0.000 0.812 11 L CB 1.429 43.498 42.059 0.018 0.000 1.223 11 L HN 0.136 nan 8.230 nan 0.000 0.421 12 V N 2.576 122.495 119.914 0.008 0.000 3.181 12 V HA 0.637 4.757 4.120 0.000 0.000 0.308 12 V C -1.059 175.034 176.094 -0.002 0.000 1.214 12 V CA -0.651 61.648 62.300 -0.002 0.000 1.053 12 V CB 3.072 34.887 31.823 -0.013 0.000 1.069 12 V HN 0.995 nan 8.190 nan 0.000 0.441 13 K N 2.321 122.716 120.400 -0.007 0.000 2.340 13 K HA 0.730 5.050 4.320 0.000 0.000 0.244 13 K C -3.016 173.578 176.600 -0.011 0.000 0.973 13 K CA -2.077 54.206 56.287 -0.006 0.000 0.828 13 K CB 1.573 34.070 32.500 -0.006 0.000 1.226 13 K HN 0.283 nan 8.250 nan 0.000 0.437 14 P HA -0.046 nan 4.420 nan 0.000 0.264 14 P C 0.651 177.941 177.300 -0.016 0.000 1.183 14 P CA 1.318 64.411 63.100 -0.012 0.000 0.763 14 P CB 0.431 32.126 31.700 -0.009 0.000 0.807 15 G N 1.147 109.935 108.800 -0.021 0.000 2.234 15 G HA2 -0.206 3.754 3.960 0.000 0.000 0.260 15 G HA3 -0.206 3.754 3.960 0.000 0.000 0.260 15 G C 0.475 175.358 174.900 -0.028 0.000 0.987 15 G CA 0.143 45.229 45.100 -0.023 0.000 0.625 15 G HN 0.870 nan 8.290 nan 0.000 0.532 16 A N -0.172 122.631 122.820 -0.028 0.000 2.287 16 A HA 0.827 5.147 4.320 0.000 0.000 0.273 16 A C 0.691 178.248 177.584 -0.045 0.000 1.091 16 A CA 0.911 52.929 52.037 -0.033 0.000 0.817 16 A CB 1.033 20.017 19.000 -0.027 0.000 1.069 16 A HN 1.871 nan 8.150 nan 0.000 0.492 17 S N 0.339 116.009 115.700 -0.051 0.000 2.552 17 S HA 0.572 5.042 4.470 0.000 0.000 0.314 17 S C -0.870 173.687 174.600 -0.072 0.000 1.099 17 S CA -0.540 57.619 58.200 -0.068 0.000 1.070 17 S CB 0.876 64.035 63.200 -0.069 0.000 0.998 17 S HN 1.306 nan 8.310 nan 0.000 0.474 18 V N 3.866 123.726 119.914 -0.090 0.000 2.919 18 V HA 0.898 5.018 4.120 0.000 0.000 0.316 18 V C -1.278 174.744 176.094 -0.119 0.000 1.077 18 V CA -0.872 61.376 62.300 -0.087 0.000 0.977 18 V CB 2.275 34.052 31.823 -0.077 0.000 1.039 18 V HN 1.081 nan 8.190 nan 0.000 0.441 19 K N 3.851 124.198 120.400 -0.088 0.000 2.482 19 K HA 0.751 5.071 4.320 0.000 0.000 0.251 19 K C -2.085 174.506 176.600 -0.016 0.000 0.936 19 K CA -0.583 55.650 56.287 -0.090 0.000 0.791 19 K CB 1.725 34.182 32.500 -0.072 0.000 1.213 19 K HN 0.351 nan 8.250 nan 0.000 0.428 20 L N 2.115 123.293 121.223 -0.075 0.000 2.331 20 L HA 0.633 4.973 4.340 0.000 0.000 0.275 20 L C -0.119 176.881 176.870 0.218 0.000 1.022 20 L CA -0.140 54.723 54.840 0.038 0.000 0.812 20 L CB 1.980 44.008 42.059 -0.051 0.000 1.257 20 L HN 0.986 nan 8.230 nan 0.000 0.435 21 S N 0.015 115.881 115.700 0.277 0.000 2.638 21 S HA 0.754 5.224 4.470 0.000 0.000 0.302 21 S C -0.953 173.722 174.600 0.124 0.000 1.096 21 S CA -0.825 57.435 58.200 0.101 0.000 0.953 21 S CB 1.856 64.962 63.200 -0.157 0.000 1.107 21 S HN 0.713 nan 8.310 nan 0.000 0.503 22 c N 2.096 120.655 118.600 -0.068 0.000 2.571 22 c HA 0.657 5.227 4.570 0.000 0.000 0.343 22 c C -0.540 173.452 174.090 -0.164 0.000 1.082 22 c CA -0.423 55.806 56.329 -0.166 0.000 1.339 22 c CB -0.494 41.792 42.510 -0.374 0.000 1.893 22 c HN 1.029 nan 8.230 nan 0.000 0.445 23 K N 3.102 123.440 120.400 -0.103 0.000 2.245 23 K HA 0.902 5.222 4.320 0.000 0.000 0.234 23 K C -0.473 176.107 176.600 -0.033 0.000 1.021 23 K CA -0.472 55.785 56.287 -0.049 0.000 0.898 23 K CB 1.724 34.220 32.500 -0.008 0.000 1.163 23 K HN 0.716 nan 8.250 nan 0.000 0.459 24 A N 0.277 123.113 122.820 0.027 0.000 2.371 24 A HA 0.305 4.625 4.320 0.000 0.000 0.311 24 A C 0.729 178.345 177.584 0.053 0.000 1.068 24 A CA -0.612 51.451 52.037 0.043 0.000 0.744 24 A CB 1.259 20.318 19.000 0.098 0.000 1.239 24 A HN 0.764 nan 8.150 nan 0.000 0.435 25 S N 1.716 117.418 115.700 0.003 0.000 2.383 25 S HA 0.155 4.625 4.470 0.000 0.000 0.229 25 S C 1.306 175.799 174.600 -0.179 0.000 1.030 25 S CA 2.165 60.332 58.200 -0.055 0.000 1.002 25 S CB -0.075 63.083 63.200 -0.069 0.000 0.829 25 S HN 2.250 nan 8.310 nan 0.000 0.467 26 G N -1.181 107.504 108.800 -0.191 0.000 4.204 26 G HA2 0.065 4.025 3.960 0.000 0.000 0.198 26 G HA3 0.065 4.025 3.960 0.000 0.000 0.198 26 G C 0.771 175.715 174.900 0.074 0.000 0.964 26 G CA 0.135 45.238 45.100 0.006 0.000 0.914 26 G HN 0.383 nan 8.290 nan 0.000 0.317 27 Y N 1.170 121.494 120.300 0.040 0.000 2.190 27 Y HA 0.397 4.947 4.550 0.000 0.000 0.290 27 Y C 1.179 177.109 175.900 0.050 0.000 1.115 27 Y CA 1.661 59.782 58.100 0.035 0.000 1.107 27 Y CB 0.900 39.370 38.460 0.016 0.000 1.033 27 Y HN 0.159 nan 8.280 nan 0.000 0.502 28 T N 0.171 114.874 114.554 0.249 0.000 2.893 28 T HA 0.242 4.593 4.350 0.000 0.000 0.291 28 T C -1.759 173.076 174.700 0.225 0.000 1.028 28 T CA -0.500 61.713 62.100 0.189 0.000 0.995 28 T CB 1.362 70.290 68.868 0.100 0.000 1.051 28 T HN -0.126 nan 8.240 nan 0.000 0.470 29 F N 2.314 122.303 119.950 0.066 0.000 2.410 29 F HA 0.469 4.996 4.527 0.000 0.000 0.348 29 F C 0.939 176.775 175.800 0.060 0.000 1.106 29 F CA -0.328 57.718 58.000 0.076 0.000 1.163 29 F CB 0.984 40.043 39.000 0.099 0.000 1.129 29 F HN 0.388 nan 8.300 nan 0.000 0.516 30 T N 3.449 117.818 114.554 -0.308 0.000 2.849 30 T HA 0.505 4.855 4.350 0.000 0.000 0.284 30 T C -0.608 174.015 174.700 -0.128 0.000 1.004 30 T CA -0.415 61.428 62.100 -0.429 0.000 1.021 30 T CB 0.425 68.961 68.868 -0.553 0.000 1.013 30 T HN 0.655 nan 8.240 nan 0.000 0.527 31 S N 1.568 117.209 115.700 -0.098 0.000 2.536 31 S HA 0.669 5.139 4.470 0.000 0.000 0.298 31 S C -1.159 173.595 174.600 0.257 0.000 1.083 31 S CA -0.677 57.512 58.200 -0.018 0.000 0.995 31 S CB 1.149 64.299 63.200 -0.083 0.000 1.058 31 S HN 0.879 nan 8.310 nan 0.000 0.488 32 Y N -0.972 119.527 120.300 0.333 0.000 2.406 32 Y HA -0.075 4.475 4.550 0.000 0.000 0.287 32 Y C -0.446 175.810 175.900 0.593 0.000 1.134 32 Y CA -1.075 57.273 58.100 0.412 0.000 1.738 32 Y CB -0.730 37.911 38.460 0.301 0.000 1.171 32 Y HN 0.808 nan 8.280 nan 0.000 0.440 33 W N 2.002 123.671 121.300 0.616 0.000 2.867 33 W HA -0.096 4.564 4.660 0.000 0.000 0.322 33 W C 0.488 177.011 176.519 0.006 0.000 1.071 33 W CA 0.486 58.081 57.345 0.416 0.000 1.398 33 W CB 0.223 29.777 29.460 0.156 0.000 1.197 33 W HN 0.272 nan 8.180 nan 0.000 0.576 34 M N 1.696 121.346 119.600 0.083 0.000 2.465 34 M HA 0.336 4.816 4.480 0.000 0.000 0.316 34 M C -1.276 174.626 176.300 -0.663 0.000 1.121 34 M CA -0.392 54.667 55.300 -0.402 0.000 0.934 34 M CB 1.492 33.852 32.600 -0.400 0.000 1.692 34 M HN 0.295 nan 8.290 nan 0.000 0.444 35 H N 1.349 120.213 119.070 -0.343 0.000 2.797 35 H HA 0.679 5.235 4.556 0.000 0.000 0.372 35 H C -1.799 173.257 175.328 -0.453 0.000 1.168 35 H CA -0.246 55.646 56.048 -0.260 0.000 1.163 35 H CB 1.396 31.016 29.762 -0.236 0.000 1.778 35 H HN 0.705 nan 8.280 nan 0.000 0.551 36 W N 1.502 122.844 121.300 0.070 0.000 2.631 36 W HA 0.503 5.163 4.660 0.000 0.000 0.321 36 W C -1.325 175.279 176.519 0.142 0.000 1.004 36 W CA -0.682 56.707 57.345 0.072 0.000 1.291 36 W CB 1.337 30.806 29.460 0.014 0.000 1.300 36 W HN 0.279 nan 8.180 nan 0.000 0.422 37 V N 3.248 123.371 119.914 0.347 0.000 2.407 37 V HA 0.373 4.493 4.120 0.000 0.000 0.278 37 V C 0.265 176.450 176.094 0.153 0.000 1.037 37 V CA -1.282 61.228 62.300 0.350 0.000 0.900 37 V CB 1.148 33.305 31.823 0.557 0.000 0.983 37 V HN 0.379 nan 8.190 nan 0.000 0.459 38 K N 4.369 124.772 120.400 0.006 0.000 2.183 38 K HA 0.374 4.694 4.320 0.000 0.000 0.274 38 K C -0.707 175.695 176.600 -0.330 0.000 1.009 38 K CA -0.478 55.621 56.287 -0.312 0.000 0.888 38 K CB 1.403 33.697 32.500 -0.343 0.000 1.078 38 K HN 0.812 nan 8.250 nan 0.000 0.459 39 Q N 5.165 124.671 119.800 -0.491 0.000 2.341 39 Q HA 0.260 4.600 4.340 0.000 0.000 0.268 39 Q C -1.305 174.538 176.000 -0.262 0.000 1.013 39 Q CA -0.531 55.085 55.803 -0.312 0.000 0.798 39 Q CB 1.141 29.680 28.738 -0.331 0.000 1.253 39 Q HN 0.580 nan 8.270 nan 0.000 0.457 40 R N 4.856 125.255 120.500 -0.170 0.000 2.483 40 R HA 0.402 4.742 4.340 0.000 0.000 0.303 40 R C -2.581 173.678 176.300 -0.068 0.000 0.987 40 R CA -1.914 54.112 56.100 -0.124 0.000 0.881 40 R CB 1.955 32.177 30.300 -0.130 0.000 1.177 40 R HN 0.528 nan 8.270 nan 0.000 0.451 41 P HA -0.241 nan 4.420 nan 0.000 0.273 41 P C 1.018 178.307 177.300 -0.018 0.000 1.177 41 P CA 1.660 64.746 63.100 -0.022 0.000 0.765 41 P CB 0.538 32.226 31.700 -0.019 0.000 0.780 42 G N 3.238 112.034 108.800 -0.006 0.000 3.584 42 G HA2 -0.462 3.498 3.960 0.000 0.000 0.234 42 G HA3 -0.462 3.498 3.960 0.000 0.000 0.234 42 G C 1.494 176.395 174.900 0.002 0.000 1.942 42 G CA 1.303 46.403 45.100 0.000 0.000 2.130 42 G HN 0.628 nan 8.290 nan 0.000 0.848 43 R N 0.678 121.171 120.500 -0.012 0.000 2.140 43 R HA -0.001 4.339 4.340 0.000 0.000 0.250 43 R C 2.582 178.880 176.300 -0.003 0.000 1.150 43 R CA 2.096 58.185 56.100 -0.019 0.000 0.966 43 R CB -0.746 29.524 30.300 -0.051 0.000 0.869 43 R HN 1.628 nan 8.270 nan 0.000 0.445 44 G N 0.903 109.702 108.800 -0.002 0.000 5.426 44 G HA2 -0.327 3.633 3.960 0.000 0.000 0.297 44 G HA3 -0.327 3.633 3.960 0.000 0.000 0.297 44 G C -0.013 174.913 174.900 0.043 0.000 1.422 44 G CA 0.289 45.409 45.100 0.035 0.000 0.938 44 G HN 0.234 nan 8.290 nan 0.000 0.754 45 L N 0.603 121.867 121.223 0.069 0.000 2.470 45 L HA 0.714 5.054 4.340 0.000 0.000 0.268 45 L C -0.407 176.460 176.870 -0.005 0.000 0.964 45 L CA -0.632 54.282 54.840 0.124 0.000 0.839 45 L CB 2.372 44.616 42.059 0.309 0.000 1.276 45 L HN 0.518 nan 8.230 nan 0.000 0.403 46 E N 1.081 121.206 120.200 -0.125 0.000 2.316 46 E HA 0.602 4.953 4.350 0.000 0.000 0.258 46 E C -1.538 175.028 176.600 -0.058 0.000 0.952 46 E CA -0.576 55.520 56.400 -0.508 0.000 0.818 46 E CB 2.212 31.671 29.700 -0.401 0.000 1.260 46 E HN 0.412 nan 8.360 nan 0.000 0.416 47 W N 0.351 121.775 121.300 0.207 0.000 3.075 47 W HA 0.686 5.346 4.660 0.000 0.000 0.334 47 W C -0.063 176.312 176.519 -0.241 0.000 1.288 47 W CA -0.535 56.896 57.345 0.144 0.000 1.095 47 W CB 0.448 30.067 29.460 0.264 0.000 1.564 47 W HN 0.391 nan 8.180 nan 0.000 0.629 48 I N -1.033 119.606 120.570 0.115 0.000 3.585 48 I HA 0.524 4.694 4.170 0.000 0.000 0.267 48 I C 0.610 176.914 176.117 0.311 0.000 1.059 48 I CA 0.606 61.756 61.300 -0.249 0.000 1.431 48 I CB 0.753 38.612 38.000 -0.235 0.000 1.925 48 I HN 0.808 nan 8.210 nan 0.000 0.370 49 G N 0.751 109.704 108.800 0.256 0.000 2.321 49 G HA2 0.584 4.544 3.960 0.000 0.000 0.296 49 G HA3 0.584 4.544 3.960 0.000 0.000 0.296 49 G C -1.800 173.022 174.900 -0.129 0.000 1.287 49 G CA -0.592 44.528 45.100 0.033 0.000 0.846 49 G HN 0.286 nan 8.290 nan 0.000 0.508 50 R N -1.639 118.626 120.500 -0.391 0.000 2.855 50 R HA 0.868 5.208 4.340 0.000 0.000 0.266 50 R C -1.557 174.567 176.300 -0.293 0.000 1.034 50 R CA -0.948 54.879 56.100 -0.455 0.000 0.944 50 R CB 2.169 31.829 30.300 -1.067 0.000 1.219 50 R HN 1.154 nan 8.270 nan 0.000 0.474 51 I N 0.227 120.767 120.570 -0.050 0.000 2.686 51 I HA 0.341 4.511 4.170 0.000 0.000 0.295 51 I C -1.612 174.685 176.117 0.301 0.000 1.114 51 I CA -0.523 60.845 61.300 0.113 0.000 1.038 51 I CB 2.463 40.600 38.000 0.229 0.000 1.238 51 I HN 0.748 nan 8.210 nan 0.000 0.420 52 D N 8.373 128.910 120.400 0.227 0.000 2.518 52 D HA 0.406 5.046 4.640 0.000 0.000 0.230 52 D C -1.952 174.344 176.300 -0.007 0.000 1.138 52 D CA -2.303 51.800 54.000 0.172 0.000 0.964 52 D CB 1.252 42.166 40.800 0.190 0.000 1.011 52 D HN 0.294 nan 8.370 nan 0.000 0.517 53 P HA -0.177 nan 4.420 nan 0.000 0.218 53 P C 1.032 178.290 177.300 -0.071 0.000 1.154 53 P CA 0.956 63.988 63.100 -0.114 0.000 0.872 53 P CB 0.305 31.845 31.700 -0.266 0.000 0.790 54 N N -1.312 117.330 118.700 -0.096 0.000 2.192 54 N HA -0.089 4.651 4.740 0.000 0.000 0.188 54 N C 1.382 176.877 175.510 -0.024 0.000 1.013 54 N CA 1.953 54.968 53.050 -0.059 0.000 0.863 54 N CB -0.613 37.835 38.487 -0.064 0.000 0.990 54 N HN 0.275 nan 8.380 nan 0.000 0.430 55 G N -1.789 107.007 108.800 -0.007 0.000 4.990 55 G HA2 0.425 4.385 3.960 0.000 0.000 0.221 55 G HA3 0.425 4.385 3.960 0.000 0.000 0.221 55 G C 0.038 174.954 174.900 0.026 0.000 0.986 55 G CA 0.172 45.278 45.100 0.010 0.000 1.002 55 G HN 0.496 nan 8.290 nan 0.000 0.531 56 G N -1.108 107.714 108.800 0.036 0.000 2.705 56 G HA2 0.542 4.502 3.960 0.000 0.000 0.686 56 G HA3 0.542 4.502 3.960 0.000 0.000 0.686 56 G C 0.492 175.430 174.900 0.064 0.000 1.285 56 G CA 0.790 45.920 45.100 0.050 0.000 0.800 56 G HN 2.289 nan 8.290 nan 0.000 0.611 57 G N -0.127 108.705 108.800 0.053 0.000 2.885 57 G HA2 0.599 4.559 3.960 0.000 0.000 0.233 57 G HA3 0.599 4.559 3.960 0.000 0.000 0.233 57 G C 0.085 174.951 174.900 -0.057 0.000 2.964 57 G CA 0.696 45.820 45.100 0.040 0.000 0.824 57 G HN 2.408 nan 8.290 nan 0.000 0.441 58 T N -1.004 113.481 114.554 -0.115 0.000 2.899 58 T HA 0.811 5.161 4.350 0.000 0.000 0.284 58 T C -0.386 173.995 174.700 -0.532 0.000 1.004 58 T CA -0.454 61.446 62.100 -0.333 0.000 1.043 58 T CB 2.601 71.336 68.868 -0.222 0.000 1.013 58 T HN 0.148 nan 8.240 nan 0.000 0.518 59 K N 1.923 121.801 120.400 -0.870 0.000 2.535 59 K HA 0.430 4.750 4.320 0.000 0.000 0.251 59 K C -1.454 174.683 176.600 -0.772 0.000 0.942 59 K CA -0.492 55.381 56.287 -0.691 0.000 0.798 59 K CB 2.026 34.306 32.500 -0.367 0.000 1.267 59 K HN 0.846 nan 8.250 nan 0.000 0.434 60 Y N 0.041 120.384 120.300 0.071 0.000 3.323 60 Y HA 0.456 5.006 4.550 0.000 0.000 0.285 60 Y C 0.382 176.413 175.900 0.220 0.000 1.897 60 Y CA -1.069 57.161 58.100 0.216 0.000 0.959 60 Y CB 0.462 39.081 38.460 0.266 0.000 1.453 60 Y HN 0.532 nan 8.280 nan 0.000 0.602 61 N N 0.085 119.060 118.700 0.460 0.000 2.328 61 N HA 0.170 4.910 4.740 0.000 0.000 0.299 61 N C 0.182 175.681 175.510 -0.018 0.000 1.179 61 N CA -0.367 52.721 53.050 0.063 0.000 0.793 61 N CB 1.537 39.809 38.487 -0.358 0.000 1.366 61 N HN 0.640 nan 8.380 nan 0.000 0.493 62 E N 0.684 120.849 120.200 -0.058 0.000 2.187 62 E HA -0.280 4.070 4.350 0.000 0.000 0.199 62 E C 1.133 177.682 176.600 -0.086 0.000 1.004 62 E CA 1.294 57.666 56.400 -0.046 0.000 0.813 62 E CB -0.005 29.667 29.700 -0.046 0.000 0.736 62 E HN 0.586 nan 8.360 nan 0.000 0.468 63 K N 0.239 120.512 120.400 -0.211 0.000 2.186 63 K HA -0.043 4.277 4.320 0.000 0.000 0.202 63 K C 1.526 178.081 176.600 -0.075 0.000 1.052 63 K CA 0.656 56.826 56.287 -0.196 0.000 0.965 63 K CB 0.013 32.329 32.500 -0.306 0.000 0.746 63 K HN 0.118 nan 8.250 nan 0.000 0.457 64 F N 2.010 121.954 119.950 -0.009 0.000 2.234 64 F HA 0.049 4.576 4.527 0.000 0.000 0.296 64 F C 2.244 177.925 175.800 -0.198 0.000 1.089 64 F CA 0.547 58.502 58.000 -0.075 0.000 1.343 64 F CB -0.585 38.416 39.000 0.003 0.000 1.040 64 F HN -0.093 nan 8.300 nan 0.000 0.498 65 K N 0.789 121.206 120.400 0.029 0.000 2.228 65 K HA -0.141 4.180 4.320 0.000 0.000 0.205 65 K C 2.051 178.567 176.600 -0.140 0.000 1.045 65 K CA 1.214 57.446 56.287 -0.091 0.000 0.931 65 K CB -0.578 31.955 32.500 0.055 0.000 0.727 65 K HN 0.240 nan 8.250 nan 0.000 0.458 66 S N 0.652 116.304 115.700 -0.080 0.000 2.343 66 S HA -0.094 4.377 4.470 0.000 0.000 0.212 66 S C 1.923 176.447 174.600 -0.127 0.000 1.033 66 S CA 1.233 59.384 58.200 -0.081 0.000 1.004 66 S CB -0.194 62.978 63.200 -0.047 0.000 0.977 66 S HN 0.170 nan 8.310 nan 0.000 0.427 67 K N 1.829 122.159 120.400 -0.115 0.000 2.155 67 K HA 0.286 4.607 4.320 0.000 0.000 0.203 67 K C 0.818 177.270 176.600 -0.246 0.000 1.052 67 K CA 0.509 56.709 56.287 -0.146 0.000 0.948 67 K CB -0.624 31.815 32.500 -0.101 0.000 0.728 67 K HN 0.397 nan 8.250 nan 0.000 0.448 68 A N 0.523 123.143 122.820 -0.333 0.000 2.577 68 A HA 0.240 4.560 4.320 0.000 0.000 0.233 68 A C -0.193 177.045 177.584 -0.576 0.000 1.076 68 A CA 0.836 52.524 52.037 -0.581 0.000 0.767 68 A CB -0.003 18.349 19.000 -1.079 0.000 1.017 68 A HN 0.317 nan 8.150 nan 0.000 0.511 69 T N 0.794 115.089 114.554 -0.431 0.000 3.230 69 T HA 0.442 4.792 4.350 0.000 0.000 0.390 69 T C -1.304 173.394 174.700 -0.003 0.000 1.761 69 T CA -0.754 61.260 62.100 -0.143 0.000 1.129 69 T CB 0.481 69.259 68.868 -0.151 0.000 1.583 69 T HN 0.655 nan 8.240 nan 0.000 0.480 70 L N 2.511 123.828 121.223 0.157 0.000 2.436 70 L HA 0.842 5.182 4.340 0.000 0.000 0.268 70 L C -0.326 176.663 176.870 0.198 0.000 0.974 70 L CA -0.348 54.592 54.840 0.166 0.000 0.826 70 L CB 2.109 44.288 42.059 0.200 0.000 1.291 70 L HN 1.134 nan 8.230 nan 0.000 0.406 71 T N 1.080 115.808 114.554 0.290 0.000 2.637 71 T HA 0.780 5.130 4.350 0.000 0.000 0.303 71 T C -0.677 174.319 174.700 0.493 0.000 1.288 71 T CA -0.593 61.699 62.100 0.321 0.000 1.040 71 T CB 2.298 71.297 68.868 0.219 0.000 1.644 71 T HN 0.392 nan 8.240 nan 0.000 0.480 72 V N -1.625 118.604 119.914 0.525 0.000 3.216 72 V HA 0.803 4.923 4.120 0.000 0.000 0.302 72 V C -1.874 174.541 176.094 0.536 0.000 1.286 72 V CA -1.031 61.584 62.300 0.525 0.000 1.048 72 V CB 2.159 34.164 31.823 0.303 0.000 1.081 72 V HN 0.911 nan 8.190 nan 0.000 0.442 73 D N 0.408 121.109 120.400 0.501 0.000 2.634 73 D HA 0.373 5.013 4.640 0.000 0.000 0.318 73 D C 1.048 177.459 176.300 0.186 0.000 1.226 73 D CA -0.286 53.905 54.000 0.318 0.000 0.899 73 D CB 0.716 41.736 40.800 0.367 0.000 1.025 73 D HN 0.572 nan 8.370 nan 0.000 0.501 74 K N 0.518 121.000 120.400 0.136 0.000 2.107 74 K HA -0.138 4.182 4.320 0.000 0.000 0.211 74 K C -1.136 175.493 176.600 0.049 0.000 1.049 74 K CA 1.012 57.343 56.287 0.075 0.000 0.927 74 K CB -0.850 31.669 32.500 0.031 0.000 0.714 74 K HN 0.354 nan 8.250 nan 0.000 0.452 75 P HA 0.046 nan 4.420 nan 0.000 0.232 75 P C -0.522 176.798 177.300 0.034 0.000 1.738 75 P CA 0.510 63.624 63.100 0.023 0.000 0.948 75 P CB 0.010 31.722 31.700 0.021 0.000 1.943 76 S N -2.675 113.049 115.700 0.040 0.000 6.541 76 S HA 0.069 4.540 4.470 0.000 0.000 0.087 76 S C 0.364 175.007 174.600 0.071 0.000 1.262 76 S CA 0.335 58.566 58.200 0.052 0.000 1.323 76 S CB -0.441 62.811 63.200 0.087 0.000 1.739 76 S HN 0.221 nan 8.310 nan 0.000 0.531 77 S N 0.942 116.706 115.700 0.106 0.000 4.689 77 S HA 0.120 4.590 4.470 0.000 0.000 0.048 77 S C -0.831 173.842 174.600 0.122 0.000 0.871 77 S CA 0.260 58.541 58.200 0.135 0.000 0.892 77 S CB -1.335 61.962 63.200 0.161 0.000 0.335 77 S HN 0.938 nan 8.310 nan 0.000 0.804 78 T N 2.087 116.714 114.554 0.121 0.000 2.912 78 T HA 0.881 5.231 4.350 0.000 0.000 0.288 78 T C 0.073 174.746 174.700 -0.046 0.000 1.030 78 T CA -0.032 62.039 62.100 -0.047 0.000 1.020 78 T CB 1.813 70.586 68.868 -0.158 0.000 1.056 78 T HN 1.036 nan 8.240 nan 0.000 0.480 79 A N 1.541 124.235 122.820 -0.210 0.000 2.356 79 A HA 0.877 5.197 4.320 0.000 0.000 0.323 79 A C -1.793 175.707 177.584 -0.140 0.000 1.119 79 A CA -0.737 51.316 52.037 0.026 0.000 0.790 79 A CB 0.967 19.997 19.000 0.051 0.000 1.273 79 A HN 0.788 nan 8.150 nan 0.000 0.452 80 Y N -0.117 120.408 120.300 0.374 0.000 2.524 80 Y HA 0.658 5.208 4.550 0.000 0.000 0.347 80 Y C -0.143 175.696 175.900 -0.101 0.000 1.005 80 Y CA -0.631 57.586 58.100 0.195 0.000 1.025 80 Y CB 2.446 40.955 38.460 0.081 0.000 1.275 80 Y HN 0.712 nan 8.280 nan 0.000 0.460 81 M N 2.736 122.096 119.600 -0.400 0.000 2.327 81 M HA 0.509 4.989 4.480 0.000 0.000 0.298 81 M C -2.115 173.868 176.300 -0.528 0.000 1.065 81 M CA -0.697 54.080 55.300 -0.871 0.000 0.916 81 M CB 1.871 33.164 32.600 -2.178 0.000 1.630 81 M HN 0.815 nan 8.290 nan 0.000 0.442 82 Q N 4.980 124.541 119.800 -0.397 0.000 2.327 82 Q HA 0.558 4.898 4.340 0.000 0.000 0.270 82 Q C -1.285 174.534 176.000 -0.302 0.000 1.022 82 Q CA -0.176 55.458 55.803 -0.281 0.000 0.773 82 Q CB 2.129 30.755 28.738 -0.186 0.000 1.251 82 Q HN 0.711 nan 8.270 nan 0.000 0.457 83 L N 1.675 122.725 121.223 -0.289 0.000 2.264 83 L HA 0.498 4.838 4.340 0.000 0.000 0.287 83 L C -0.295 176.476 176.870 -0.165 0.000 1.039 83 L CA -0.621 54.071 54.840 -0.247 0.000 0.829 83 L CB 0.974 42.869 42.059 -0.274 0.000 1.211 83 L HN 0.500 nan 8.230 nan 0.000 0.427 84 S N 1.468 117.081 115.700 -0.144 0.000 2.545 84 S HA 0.198 4.668 4.470 0.000 0.000 0.275 84 S C 0.604 175.154 174.600 -0.083 0.000 1.299 84 S CA -0.252 57.885 58.200 -0.105 0.000 1.048 84 S CB 1.202 64.344 63.200 -0.097 0.000 0.938 84 S HN 0.865 nan 8.310 nan 0.000 0.496 85 S N 1.145 116.806 115.700 -0.065 0.000 3.572 85 S HA -0.174 4.297 4.470 0.000 0.000 0.394 85 S C -0.174 174.398 174.600 -0.046 0.000 0.923 85 S CA 0.053 58.223 58.200 -0.049 0.000 1.291 85 S CB -2.332 60.842 63.200 -0.043 0.000 0.914 85 S HN 0.483 nan 8.310 nan 0.000 0.545 86 L N 1.865 123.060 121.223 -0.047 0.000 2.473 86 L HA 0.634 4.974 4.340 0.000 0.000 0.268 86 L C 1.335 178.193 176.870 -0.020 0.000 1.215 86 L CA 1.116 55.934 54.840 -0.037 0.000 0.823 86 L CB 0.507 42.543 42.059 -0.038 0.000 1.099 86 L HN 0.805 nan 8.230 nan 0.000 0.483 87 T N -3.601 110.948 114.554 -0.008 0.000 2.888 87 T HA 0.356 4.706 4.350 0.000 0.000 0.288 87 T C 0.745 175.448 174.700 0.006 0.000 1.063 87 T CA -0.145 61.954 62.100 -0.002 0.000 1.010 87 T CB 1.333 70.200 68.868 -0.002 0.000 1.214 87 T HN 0.485 nan 8.240 nan 0.000 0.533 88 S N -0.289 115.413 115.700 0.004 0.000 2.515 88 S HA -0.012 4.458 4.470 0.000 0.000 0.231 88 S C 0.961 175.565 174.600 0.007 0.000 0.987 88 S CA 0.505 58.708 58.200 0.005 0.000 0.936 88 S CB -0.580 62.620 63.200 0.001 0.000 0.766 88 S HN 0.833 nan 8.310 nan 0.000 0.528 89 E N 1.144 121.349 120.200 0.008 0.000 2.476 89 E HA 0.167 4.517 4.350 0.000 0.000 0.199 89 E C 0.699 177.313 176.600 0.023 0.000 1.021 89 E CA 0.155 56.558 56.400 0.005 0.000 0.907 89 E CB -0.277 29.423 29.700 0.000 0.000 0.974 89 E HN 0.234 nan 8.360 nan 0.000 0.489 90 D N 0.904 121.332 120.400 0.046 0.000 2.178 90 D HA -0.068 4.572 4.640 0.000 0.000 0.202 90 D C 0.470 176.864 176.300 0.156 0.000 0.974 90 D CA 0.705 54.772 54.000 0.111 0.000 0.841 90 D CB -0.252 40.588 40.800 0.067 0.000 0.953 90 D HN 0.059 nan 8.370 nan 0.000 0.478 91 S N -0.326 115.419 115.700 0.075 0.000 2.626 91 S HA 0.312 4.783 4.470 0.000 0.000 0.303 91 S C -0.047 174.543 174.600 -0.017 0.000 1.256 91 S CA 0.404 58.635 58.200 0.053 0.000 1.069 91 S CB -0.027 63.185 63.200 0.020 0.000 0.807 91 S HN 0.334 nan 8.310 nan 0.000 0.500 92 A N 3.847 126.639 122.820 -0.047 0.000 2.343 92 A HA 0.473 4.793 4.320 0.000 0.000 0.296 92 A C -1.565 175.882 177.584 -0.228 0.000 1.020 92 A CA -0.607 51.287 52.037 -0.238 0.000 0.579 92 A CB 0.498 19.173 19.000 -0.542 0.000 1.441 92 A HN 0.932 nan 8.150 nan 0.000 0.552 93 V N 1.402 121.101 119.914 -0.359 0.000 2.304 93 V HA 0.435 4.555 4.120 0.000 0.000 0.278 93 V C -1.366 174.416 176.094 -0.520 0.000 1.018 93 V CA -0.159 61.980 62.300 -0.270 0.000 0.814 93 V CB 0.248 31.970 31.823 -0.168 0.000 1.021 93 V HN 0.619 nan 8.190 nan 0.000 0.440 94 Y N 4.398 124.624 120.300 -0.124 0.000 2.383 94 Y HA 0.507 5.057 4.550 0.000 0.000 0.344 94 Y C 0.067 176.025 175.900 0.097 0.000 0.986 94 Y CA -0.542 57.537 58.100 -0.035 0.000 1.175 94 Y CB 0.543 39.096 38.460 0.156 0.000 1.152 94 Y HN 0.503 nan 8.280 nan 0.000 0.511 95 Y N 2.330 122.808 120.300 0.297 0.000 2.299 95 Y HA 0.359 4.909 4.550 0.000 0.000 0.326 95 Y C 0.615 176.406 175.900 -0.181 0.000 1.164 95 Y CA -2.145 56.037 58.100 0.136 0.000 1.234 95 Y CB 0.618 39.273 38.460 0.325 0.000 1.219 95 Y HN 0.702 nan 8.280 nan 0.000 0.497 96 c N 1.680 120.067 118.600 -0.354 0.000 2.376 96 c HA 1.011 5.582 4.570 0.000 0.000 0.335 96 c C -0.215 173.408 174.090 -0.778 0.000 1.229 96 c CA -0.563 55.213 56.329 -0.922 0.000 1.867 96 c CB -0.074 41.695 42.510 -1.235 0.000 2.319 96 c HN 1.056 nan 8.230 nan 0.000 0.515 97 A N 4.483 126.843 122.820 -0.765 0.000 2.547 97 A HA 0.927 5.247 4.320 0.000 0.000 0.297 97 A C -0.827 176.571 177.584 -0.310 0.000 1.056 97 A CA -0.821 50.792 52.037 -0.707 0.000 0.688 97 A CB 1.184 19.392 19.000 -1.320 0.000 1.282 97 A HN 0.998 nan 8.150 nan 0.000 0.400 98 R N 0.819 121.188 120.500 -0.218 0.000 2.854 98 R HA 0.870 5.210 4.340 0.000 0.000 0.271 98 R C -0.628 175.647 176.300 -0.043 0.000 0.994 98 R CA -0.783 55.297 56.100 -0.034 0.000 0.945 98 R CB 1.712 31.937 30.300 -0.124 0.000 1.194 98 R HN 0.739 nan 8.270 nan 0.000 0.476 99 M N -0.412 119.249 119.600 0.101 0.000 2.803 99 M HA 0.561 5.042 4.480 0.000 0.000 0.283 99 M C -0.525 176.289 176.300 0.856 0.000 1.149 99 M CA -0.568 54.923 55.300 0.318 0.000 0.852 99 M CB 0.195 32.651 32.600 -0.239 0.000 1.731 99 M HN 0.857 nan 8.290 nan 0.000 0.483 100 W N 0.929 122.443 121.300 0.356 0.000 2.518 100 W HA -0.349 4.311 4.660 0.000 0.000 0.196 100 W C -0.344 176.650 176.519 0.791 0.000 0.669 100 W CA 0.639 58.230 57.345 0.410 0.000 0.790 100 W CB -1.423 28.156 29.460 0.198 0.000 1.078 100 W HN 1.080 nan 8.180 nan 0.000 0.399 101 Y N -0.675 119.309 120.300 -0.526 0.000 3.079 101 Y HA -0.412 4.139 4.550 0.000 0.000 0.226 101 Y C 1.536 177.613 175.900 0.295 0.000 1.078 101 Y CA 0.396 58.246 58.100 -0.416 0.000 0.756 101 Y CB -2.049 35.897 38.460 -0.857 0.000 1.117 101 Y HN 0.617 nan 8.280 nan 0.000 0.374 102 Y N 2.476 123.030 120.300 0.424 0.000 2.624 102 Y HA -0.438 4.112 4.550 0.000 0.000 0.241 102 Y C 2.013 177.975 175.900 0.103 0.000 1.418 102 Y CA 1.810 60.008 58.100 0.163 0.000 0.956 102 Y CB -0.707 37.593 38.460 -0.266 0.000 0.745 102 Y HN 1.057 nan 8.280 nan 0.000 0.550 103 G N -1.052 107.938 108.800 0.316 0.000 2.797 103 G HA2 -0.157 3.803 3.960 0.000 0.000 0.192 103 G HA3 -0.157 3.803 3.960 0.000 0.000 0.192 103 G C 0.133 175.314 174.900 0.469 0.000 1.101 103 G CA 0.119 45.437 45.100 0.363 0.000 0.930 103 G HN 0.325 nan 8.290 nan 0.000 0.512 104 T N -0.568 114.327 114.554 0.568 0.000 2.612 104 T HA 0.221 4.572 4.350 0.000 0.000 0.251 104 T C 0.251 175.257 174.700 0.510 0.000 1.090 104 T CA 1.764 64.146 62.100 0.471 0.000 1.198 104 T CB 0.170 69.390 68.868 0.588 0.000 0.878 104 T HN 1.021 nan 8.240 nan 0.000 0.401 105 Y N 1.407 121.833 120.300 0.209 0.000 2.125 105 Y HA 0.319 4.869 4.550 0.000 0.000 0.312 105 Y C -1.841 173.924 175.900 -0.226 0.000 1.227 105 Y CA -2.082 55.962 58.100 -0.093 0.000 1.527 105 Y CB 0.271 38.626 38.460 -0.175 0.000 1.308 105 Y HN 0.430 nan 8.280 nan 0.000 0.375 106 Y N 4.042 123.856 120.300 -0.810 0.000 3.413 106 Y HA 0.519 5.069 4.550 0.000 0.000 0.198 106 Y C -1.719 173.176 175.900 -1.675 0.000 0.722 106 Y CA -1.978 55.245 58.100 -1.462 0.000 1.135 106 Y CB -1.364 36.734 38.460 -0.603 0.000 1.248 106 Y HN 0.513 nan 8.280 nan 0.000 0.658 107 F N -1.364 117.114 119.950 -2.454 0.000 2.866 107 F HA 0.603 5.130 4.527 0.000 0.000 0.327 107 F C -1.775 173.505 175.800 -0.866 0.000 1.139 107 F CA -1.797 55.219 58.000 -1.640 0.000 0.920 107 F CB 0.409 38.833 39.000 -0.961 0.000 1.288 107 F HN -0.117 nan 8.300 nan 0.000 0.449 108 D N 1.345 121.463 120.400 -0.471 0.000 2.253 108 D HA 0.286 4.926 4.640 0.000 0.000 0.249 108 D C -1.310 174.774 176.300 -0.359 0.000 1.049 108 D CA 0.183 53.997 54.000 -0.310 0.000 0.929 108 D CB 1.963 42.763 40.800 0.001 0.000 1.176 108 D HN 0.678 nan 8.370 nan 0.000 0.437 109 Y N 0.045 120.162 120.300 -0.305 0.000 2.376 109 Y HA 0.177 4.727 4.550 0.000 0.000 0.340 109 Y C 0.177 176.072 175.900 -0.009 0.000 0.965 109 Y CA -1.095 56.960 58.100 -0.076 0.000 1.078 109 Y CB 2.019 40.395 38.460 -0.141 0.000 1.193 109 Y HN 0.275 nan 8.280 nan 0.000 0.452 110 W N 2.938 124.300 121.300 0.103 0.000 2.215 110 W HA 0.339 4.999 4.660 0.000 0.000 0.342 110 W C 0.387 176.860 176.519 -0.076 0.000 1.237 110 W CA -0.261 57.063 57.345 -0.035 0.000 1.283 110 W CB 1.402 30.806 29.460 -0.094 0.000 1.131 110 W HN 0.720 nan 8.180 nan 0.000 0.606 111 G N 0.708 109.508 108.800 -0.001 0.000 2.531 111 G HA2 0.180 4.140 3.960 0.000 0.000 0.281 111 G HA3 0.180 4.140 3.960 0.000 0.000 0.281 111 G C 0.033 174.993 174.900 0.099 0.000 1.382 111 G CA -0.157 44.949 45.100 0.009 0.000 1.045 111 G HN 0.474 nan 8.290 nan 0.000 0.533 112 Q N -0.993 118.859 119.800 0.087 0.000 2.376 112 Q HA 0.404 4.744 4.340 0.000 0.000 0.206 112 Q C 1.007 177.147 176.000 0.233 0.000 0.921 112 Q CA 0.461 56.326 55.803 0.104 0.000 0.911 112 Q CB 0.368 29.152 28.738 0.078 0.000 1.032 112 Q HN 1.293 nan 8.270 nan 0.000 0.510 113 G N 0.609 109.597 108.800 0.313 0.000 3.019 113 G HA2 -0.140 3.820 3.960 0.000 0.000 0.686 113 G HA3 -0.140 3.820 3.960 0.000 0.000 0.686 113 G C -0.533 174.536 174.900 0.282 0.000 1.056 113 G CA -0.413 44.960 45.100 0.456 0.000 0.774 113 G HN 0.065 nan 8.290 nan 0.000 0.583 114 T N 2.456 117.169 114.554 0.265 0.000 2.817 114 T HA 0.550 4.900 4.350 0.000 0.000 0.293 114 T C 0.871 175.683 174.700 0.187 0.000 0.964 114 T CA 0.238 62.463 62.100 0.209 0.000 1.085 114 T CB 1.121 70.117 68.868 0.214 0.000 0.921 114 T HN 0.825 nan 8.240 nan 0.000 0.502 115 T N 4.396 119.030 114.554 0.134 0.000 2.743 115 T HA 0.204 4.554 4.350 0.000 0.000 0.290 115 T C 0.066 174.833 174.700 0.111 0.000 0.908 115 T CA -0.624 61.537 62.100 0.101 0.000 1.092 115 T CB -0.103 68.808 68.868 0.071 0.000 0.882 115 T HN 0.278 nan 8.240 nan 0.000 0.531 116 L N 4.857 126.167 121.223 0.145 0.000 2.283 116 L HA 0.321 4.661 4.340 0.000 0.000 0.287 116 L C 0.242 177.165 176.870 0.089 0.000 1.073 116 L CA 0.259 55.185 54.840 0.144 0.000 0.822 116 L CB 0.388 42.604 42.059 0.262 0.000 1.186 116 L HN 0.524 nan 8.230 nan 0.000 0.436 117 T N 5.059 119.649 114.554 0.060 0.000 2.744 117 T HA 0.589 4.939 4.350 0.000 0.000 0.291 117 T C -0.669 174.050 174.700 0.031 0.000 0.957 117 T CA -0.318 61.806 62.100 0.039 0.000 1.002 117 T CB 0.656 69.542 68.868 0.031 0.000 0.919 117 T HN 0.355 nan 8.240 nan 0.000 0.468 118 V N 2.983 122.912 119.914 0.025 0.000 2.462 118 V HA 0.793 4.913 4.120 0.000 0.000 0.288 118 V C -0.329 175.772 176.094 0.011 0.000 1.020 118 V CA -0.935 61.375 62.300 0.017 0.000 0.857 118 V CB 1.054 32.889 31.823 0.020 0.000 1.013 118 V HN 0.971 nan 8.190 nan 0.000 0.431 119 S N 2.391 118.095 115.700 0.007 0.000 2.543 119 S HA 0.939 5.409 4.470 0.000 0.000 0.274 119 S C -0.886 173.717 174.600 0.005 0.000 1.149 119 S CA -0.194 58.010 58.200 0.007 0.000 0.866 119 S CB 2.384 65.586 63.200 0.003 0.000 1.111 119 S HN 1.208 nan 8.310 nan 0.000 0.457 120 S N 0.000 115.703 115.700 0.005 0.000 2.498 120 S HA 0.000 4.470 4.470 0.000 0.000 0.327 120 S CA 0.000 58.203 58.200 0.005 0.000 1.107 120 S CB 0.000 63.203 63.200 0.005 0.000 0.593 120 S HN 0.000 nan 8.310 nan 0.000 0.517