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 1y07_1_D DATA FIRST_RESID 2 DATA SEQUENCE GRELSFFLQK ESAGFFLGMD APAGSSVACG SEVLRAVPVG TVDXXXXKHI DATA SEQUENCE PVVEVHGHEV KVKVGSVAHP MTPEHYIAWV CLKTRKGIQL KELPVDGAPE DATA SEQUENCE VTFALTADDQ VLEAYEFCNL HGVWSGK 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.906 174.900 0.010 0.000 0.946 2 G CA 0.000 45.105 45.100 0.009 0.000 0.502 3 R N 0.202 120.701 120.500 -0.001 0.000 3.264 3 R HA -0.179 4.161 4.340 0.000 0.000 0.251 3 R C 0.079 176.373 176.300 -0.010 0.000 0.971 3 R CA 1.069 57.164 56.100 -0.008 0.000 0.658 3 R CB -1.216 29.084 30.300 -0.001 0.000 1.095 3 R HN 0.657 nan 8.270 nan 0.000 0.443 4 E N 1.083 121.272 120.200 -0.018 0.000 2.289 4 E HA 0.260 4.610 4.350 0.000 0.000 0.278 4 E C -0.215 176.326 176.600 -0.098 0.000 1.032 4 E CA -0.389 55.998 56.400 -0.022 0.000 0.854 4 E CB 0.686 30.379 29.700 -0.011 0.000 1.046 4 E HN 0.205 nan 8.360 nan 0.000 0.409 5 L N 3.402 124.524 121.223 -0.167 0.000 2.325 5 L HA 0.403 4.743 4.340 0.000 0.000 0.279 5 L C -0.008 176.543 176.870 -0.532 0.000 1.054 5 L CA -0.493 54.093 54.840 -0.423 0.000 0.804 5 L CB 1.496 43.163 42.059 -0.653 0.000 1.200 5 L HN 0.600 nan 8.230 nan 0.000 0.436 6 S N 0.851 116.126 115.700 -0.709 0.000 2.627 6 S HA 0.804 5.274 4.470 0.000 0.000 0.283 6 S C -1.054 172.961 174.600 -0.974 0.000 1.127 6 S CA -0.802 57.000 58.200 -0.664 0.000 0.863 6 S CB 1.866 64.883 63.200 -0.305 0.000 1.121 6 S HN 0.287 nan 8.310 nan 0.000 0.479 7 F N 0.363 120.110 119.950 -0.339 0.000 2.561 7 F HA 0.660 5.187 4.527 0.000 0.000 0.313 7 F C -1.295 174.234 175.800 -0.452 0.000 1.126 7 F CA -0.850 57.051 58.000 -0.165 0.000 0.918 7 F CB 1.710 40.712 39.000 0.003 0.000 1.199 7 F HN 0.512 nan 8.300 nan 0.000 0.444 8 F N 4.011 124.130 119.950 0.282 0.000 2.496 8 F HA 0.587 5.114 4.527 0.000 0.000 0.341 8 F C -0.797 175.196 175.800 0.321 0.000 1.134 8 F CA -0.846 57.282 58.000 0.215 0.000 0.968 8 F CB 1.384 40.442 39.000 0.097 0.000 1.205 8 F HN 0.152 nan 8.300 nan 0.000 0.436 9 L N 3.690 125.088 121.223 0.291 0.000 2.319 9 L HA 0.472 4.812 4.340 0.000 0.000 0.281 9 L C -0.142 176.848 176.870 0.200 0.000 1.005 9 L CA -0.830 54.121 54.840 0.186 0.000 0.828 9 L CB 1.614 43.585 42.059 -0.147 0.000 1.227 9 L HN 0.574 nan 8.230 nan 0.000 0.415 10 Q N 2.201 122.159 119.800 0.263 0.000 2.392 10 Q HA 0.136 4.476 4.340 0.000 0.000 0.262 10 Q C 0.222 176.318 176.000 0.161 0.000 1.003 10 Q CA 0.210 56.142 55.803 0.215 0.000 0.888 10 Q CB 1.839 30.713 28.738 0.228 0.000 1.260 10 Q HN 0.554 nan 8.270 nan 0.000 0.435 11 K N 1.443 121.925 120.400 0.136 0.000 2.344 11 K HA 0.015 4.335 4.320 0.000 0.000 0.200 11 K C 1.016 177.682 176.600 0.110 0.000 1.132 11 K CA 0.350 56.708 56.287 0.119 0.000 0.935 11 K CB 0.462 33.020 32.500 0.096 0.000 1.089 11 K HN 0.505 nan 8.250 nan 0.000 0.496 12 E N 0.967 121.228 120.200 0.100 0.000 2.516 12 E HA 0.027 4.377 4.350 0.000 0.000 0.199 12 E C -0.302 176.355 176.600 0.095 0.000 1.069 12 E CA 0.278 56.731 56.400 0.088 0.000 0.876 12 E CB 0.387 30.132 29.700 0.075 0.000 0.843 12 E HN 0.033 nan 8.360 nan 0.000 0.530 13 S N -1.904 113.865 115.700 0.116 0.000 2.661 13 S HA 0.478 4.948 4.470 0.000 0.000 0.268 13 S C -0.004 174.688 174.600 0.152 0.000 1.162 13 S CA -0.371 57.900 58.200 0.119 0.000 0.817 13 S CB 1.135 64.398 63.200 0.105 0.000 1.141 13 S HN 0.057 nan 8.310 nan 0.000 0.477 14 A N 0.261 123.172 122.820 0.153 0.000 2.147 14 A HA 0.532 4.852 4.320 0.000 0.000 0.211 14 A C 1.120 178.860 177.584 0.260 0.000 1.160 14 A CA 0.646 52.805 52.037 0.203 0.000 0.781 14 A CB -0.799 18.308 19.000 0.179 0.000 0.842 14 A HN 0.944 nan 8.150 nan 0.000 0.475 15 G N -0.140 108.760 108.800 0.166 0.000 2.554 15 G HA2 0.410 4.370 3.960 0.000 0.000 0.238 15 G HA3 0.410 4.370 3.960 0.000 0.000 0.238 15 G C -0.223 174.797 174.900 0.199 0.000 1.259 15 G CA 0.383 45.523 45.100 0.068 0.000 0.843 15 G HN 0.792 nan 8.290 nan 0.000 0.582 16 F N -1.085 118.730 119.950 -0.224 0.000 2.745 16 F HA 0.812 5.339 4.527 0.000 0.000 0.316 16 F C -1.715 173.853 175.800 -0.386 0.000 1.155 16 F CA -2.008 55.928 58.000 -0.107 0.000 0.937 16 F CB 1.548 40.584 39.000 0.059 0.000 1.361 16 F HN 0.330 nan 8.300 nan 0.000 0.472 17 F N 1.759 121.845 119.950 0.226 0.000 2.565 17 F HA 0.646 5.174 4.527 0.000 0.000 0.313 17 F C -1.150 174.767 175.800 0.196 0.000 1.091 17 F CA -0.997 57.050 58.000 0.079 0.000 0.915 17 F CB 2.057 41.084 39.000 0.044 0.000 1.208 17 F HN 0.511 nan 8.300 nan 0.000 0.453 18 L N 2.402 123.736 121.223 0.186 0.000 2.313 18 L HA 0.845 5.185 4.340 0.000 0.000 0.283 18 L C -0.186 176.692 176.870 0.012 0.000 1.013 18 L CA -0.441 54.406 54.840 0.012 0.000 0.816 18 L CB 1.113 43.109 42.059 -0.106 0.000 1.236 18 L HN 0.661 nan 8.230 nan 0.000 0.419 19 G N 4.588 113.391 108.800 0.005 0.000 2.356 19 G HA2 0.529 4.489 3.960 0.000 0.000 0.322 19 G HA3 0.529 4.489 3.960 0.000 0.000 0.322 19 G C -0.978 173.856 174.900 -0.109 0.000 1.125 19 G CA -0.554 44.559 45.100 0.021 0.000 0.885 19 G HN 0.612 nan 8.290 nan 0.000 0.467 20 M N 2.605 122.156 119.600 -0.081 0.000 2.125 20 M HA 0.386 4.866 4.480 0.000 0.000 0.321 20 M C -0.336 175.932 176.300 -0.054 0.000 0.983 20 M CA -0.440 54.809 55.300 -0.084 0.000 0.934 20 M CB 0.843 33.399 32.600 -0.074 0.000 1.542 20 M HN 0.539 nan 8.290 nan 0.000 0.424 21 D N 2.946 123.317 120.400 -0.049 0.000 2.708 21 D HA -0.166 4.475 4.640 0.000 0.000 0.236 21 D C -0.614 175.674 176.300 -0.020 0.000 1.146 21 D CA 1.224 55.207 54.000 -0.030 0.000 0.662 21 D CB -1.154 39.631 40.800 -0.025 0.000 1.059 21 D HN 0.865 nan 8.370 nan 0.000 0.428 22 A N 0.555 123.371 122.820 -0.007 0.000 2.488 22 A HA 0.426 4.746 4.320 0.000 0.000 0.249 22 A C -1.631 175.965 177.584 0.020 0.000 1.083 22 A CA -0.752 51.296 52.037 0.019 0.000 0.768 22 A CB 0.286 19.356 19.000 0.116 0.000 1.017 22 A HN -0.029 nan 8.150 nan 0.000 0.496 23 P HA 0.272 nan 4.420 nan 0.000 0.267 23 P C 0.138 177.452 177.300 0.023 0.000 1.200 23 P CA 0.273 63.376 63.100 0.006 0.000 0.772 23 P CB 0.546 32.242 31.700 -0.007 0.000 0.855 24 A N 2.566 125.396 122.820 0.017 0.000 2.561 24 A HA 0.393 4.713 4.320 0.000 0.000 0.234 24 A C 1.534 179.133 177.584 0.025 0.000 1.055 24 A CA 0.648 52.698 52.037 0.021 0.000 0.756 24 A CB -1.229 17.776 19.000 0.010 0.000 0.986 24 A HN 0.936 nan 8.150 nan 0.000 0.505 25 G N 1.591 110.413 108.800 0.037 0.000 2.155 25 G HA2 -0.221 3.740 3.960 0.000 0.000 0.257 25 G HA3 -0.221 3.740 3.960 0.000 0.000 0.257 25 G C 0.516 175.443 174.900 0.045 0.000 0.983 25 G CA 0.481 45.603 45.100 0.037 0.000 0.676 25 G HN 1.228 nan 8.290 nan 0.000 0.528 26 S N 0.137 115.879 115.700 0.071 0.000 2.563 26 S HA 0.527 4.997 4.470 0.000 0.000 0.284 26 S C 0.658 175.300 174.600 0.070 0.000 1.331 26 S CA 0.643 58.867 58.200 0.039 0.000 1.047 26 S CB 1.220 64.441 63.200 0.035 0.000 0.859 26 S HN 1.717 nan 8.310 nan 0.000 0.514 27 S N 0.712 116.359 115.700 -0.089 0.000 2.564 27 S HA 0.734 5.204 4.470 0.000 0.000 0.274 27 S C -1.199 173.215 174.600 -0.309 0.000 1.124 27 S CA -0.857 57.283 58.200 -0.100 0.000 0.869 27 S CB 1.387 64.566 63.200 -0.036 0.000 1.105 27 S HN 0.384 nan 8.310 nan 0.000 0.472 28 V N 1.328 121.040 119.914 -0.336 0.000 2.483 28 V HA 0.797 4.917 4.120 0.000 0.000 0.297 28 V C 0.140 176.071 176.094 -0.273 0.000 1.027 28 V CA -0.577 61.427 62.300 -0.493 0.000 0.855 28 V CB 1.235 32.494 31.823 -0.940 0.000 0.995 28 V HN 1.245 nan 8.190 nan 0.000 0.424 29 A N 4.348 127.042 122.820 -0.211 0.000 2.260 29 A HA 0.776 5.096 4.320 0.000 0.000 0.308 29 A C -0.058 177.485 177.584 -0.069 0.000 1.254 29 A CA -0.351 51.626 52.037 -0.100 0.000 0.874 29 A CB 0.352 19.309 19.000 -0.071 0.000 1.153 29 A HN 1.389 nan 8.150 nan 0.000 0.527 30 C N 1.073 120.372 119.300 -0.001 0.000 2.701 30 C HA 0.891 5.351 4.460 0.000 0.000 0.336 30 C C 0.965 176.000 174.990 0.075 0.000 1.123 30 C CA -0.197 58.865 59.018 0.073 0.000 1.326 30 C CB 0.660 28.518 27.740 0.196 0.000 1.833 30 C HN 2.648 nan 8.230 nan 0.000 0.473 31 G N 3.442 112.282 108.800 0.066 0.000 2.651 31 G HA2 -0.261 3.699 3.960 0.000 0.000 0.315 31 G HA3 -0.261 3.699 3.960 0.000 0.000 0.315 31 G C 1.010 175.935 174.900 0.041 0.000 1.258 31 G CA 1.625 46.757 45.100 0.054 0.000 1.002 31 G HN 2.446 nan 8.290 nan 0.000 0.551 32 S N 0.549 116.275 115.700 0.043 0.000 2.577 32 S HA 0.421 4.891 4.470 0.000 0.000 0.219 32 S C 0.525 175.146 174.600 0.034 0.000 0.962 32 S CA 0.977 59.197 58.200 0.033 0.000 0.921 32 S CB 0.261 63.481 63.200 0.032 0.000 0.789 32 S HN 0.713 nan 8.310 nan 0.000 0.497 33 E N 0.516 120.741 120.200 0.043 0.000 2.222 33 E HA 0.606 4.957 4.350 0.000 0.000 0.267 33 E C -1.418 175.199 176.600 0.027 0.000 0.963 33 E CA -1.020 55.407 56.400 0.045 0.000 0.837 33 E CB 2.150 31.892 29.700 0.070 0.000 1.183 33 E HN 0.055 nan 8.360 nan 0.000 0.403 34 V N 3.145 123.074 119.914 0.025 0.000 2.407 34 V HA 0.309 4.429 4.120 0.000 0.000 0.291 34 V C -0.554 175.562 176.094 0.036 0.000 1.018 34 V CA -0.616 61.689 62.300 0.009 0.000 0.842 34 V CB 0.911 32.735 31.823 0.001 0.000 0.996 34 V HN 0.457 nan 8.190 nan 0.000 0.426 35 L N 5.633 126.882 121.223 0.044 0.000 2.317 35 L HA 0.688 5.028 4.340 0.000 0.000 0.281 35 L C 0.211 177.209 176.870 0.213 0.000 1.024 35 L CA -0.595 54.323 54.840 0.130 0.000 0.810 35 L CB 1.695 43.866 42.059 0.186 0.000 1.240 35 L HN 0.526 nan 8.230 nan 0.000 0.427 36 R N 1.097 121.717 120.500 0.199 0.000 2.873 36 R HA 0.714 5.054 4.340 0.000 0.000 0.264 36 R C -0.507 175.791 176.300 -0.005 0.000 1.026 36 R CA -0.993 55.230 56.100 0.205 0.000 1.002 36 R CB 1.918 32.270 30.300 0.086 0.000 1.174 36 R HN 0.723 nan 8.270 nan 0.000 0.488 37 A N 1.234 123.916 122.820 -0.230 0.000 2.511 37 A HA 0.202 4.522 4.320 0.000 0.000 0.242 37 A C 0.463 177.876 177.584 -0.286 0.000 1.069 37 A CA -0.374 51.264 52.037 -0.665 0.000 0.763 37 A CB 0.015 18.727 19.000 -0.478 0.000 1.001 37 A HN 0.511 nan 8.150 nan 0.000 0.498 38 V N 1.014 120.779 119.914 -0.248 0.000 2.649 38 V HA 0.561 4.681 4.120 0.000 0.000 0.292 38 V C -2.266 173.772 176.094 -0.094 0.000 1.055 38 V CA -1.988 60.242 62.300 -0.116 0.000 1.023 38 V CB 0.363 32.142 31.823 -0.073 0.000 0.992 38 V HN 0.767 nan 8.190 nan 0.000 0.480 39 P HA 0.320 nan 4.420 nan 0.000 0.271 39 P C -0.707 176.489 177.300 -0.174 0.000 1.218 39 P CA -0.157 62.868 63.100 -0.124 0.000 0.780 39 P CB 0.931 32.544 31.700 -0.145 0.000 0.901 40 V N 2.678 122.510 119.914 -0.137 0.000 2.357 40 V HA 0.497 4.617 4.120 0.000 0.000 0.284 40 V C 0.952 176.881 176.094 -0.275 0.000 1.018 40 V CA -0.466 61.739 62.300 -0.157 0.000 0.841 40 V CB 1.214 33.087 31.823 0.083 0.000 0.991 40 V HN 0.780 nan 8.190 nan 0.000 0.437 41 G N 2.490 110.907 108.800 -0.638 0.000 2.444 41 G HA2 0.470 4.430 3.960 0.000 0.000 0.268 41 G HA3 0.470 4.430 3.960 0.000 0.000 0.268 41 G C 0.740 175.604 174.900 -0.060 0.000 1.203 41 G CA 0.474 45.163 45.100 -0.686 0.000 0.835 41 G HN 0.842 nan 8.290 nan 0.000 0.543 42 T N -2.475 112.146 114.554 0.112 0.000 2.986 42 T HA 0.297 4.648 4.350 0.000 0.000 0.264 42 T C 0.149 174.977 174.700 0.213 0.000 0.964 42 T CA 0.048 62.252 62.100 0.174 0.000 0.895 42 T CB 0.374 69.291 68.868 0.081 0.000 1.163 42 T HN 0.356 nan 8.240 nan 0.000 0.517 43 V N 2.711 122.787 119.914 0.269 0.000 2.577 43 V HA 0.459 4.579 4.120 0.000 0.000 0.303 43 V C -0.788 175.452 176.094 0.244 0.000 1.042 43 V CA -1.183 61.234 62.300 0.195 0.000 0.872 43 V CB 1.849 33.744 31.823 0.119 0.000 0.998 43 V HN 0.267 nan 8.190 nan 0.000 0.423 50 H N 1.578 120.392 119.070 -0.426 0.000 2.654 50 H HA 0.281 4.837 4.556 0.000 0.000 0.264 50 H C 0.622 175.741 175.328 -0.349 0.000 0.954 50 H CA 0.016 55.706 56.048 -0.597 0.000 1.199 50 H CB 0.635 29.428 29.762 -1.614 0.000 1.446 50 H HN 0.279 nan 8.280 nan 0.000 0.516 51 I N 4.449 124.953 120.570 -0.110 0.000 2.517 51 I HA 0.053 4.223 4.170 0.000 0.000 0.285 51 I C -2.201 173.921 176.117 0.010 0.000 1.106 51 I CA -2.686 58.633 61.300 0.033 0.000 1.402 51 I CB 0.371 38.395 38.000 0.040 0.000 1.399 51 I HN -0.035 nan 8.210 nan 0.000 0.535 52 P HA 0.089 nan 4.420 nan 0.000 0.268 52 P C -0.425 176.887 177.300 0.019 0.000 1.204 52 P CA -0.070 63.045 63.100 0.026 0.000 0.768 52 P CB 0.919 32.646 31.700 0.045 0.000 0.842 53 V N 4.614 124.541 119.914 0.022 0.000 2.370 53 V HA 0.218 4.339 4.120 0.000 0.000 0.283 53 V C 0.265 176.382 176.094 0.039 0.000 1.023 53 V CA -0.607 61.706 62.300 0.021 0.000 0.857 53 V CB 1.899 33.730 31.823 0.013 0.000 0.985 53 V HN 0.246 nan 8.190 nan 0.000 0.443 54 V N 5.922 125.858 119.914 0.037 0.000 2.384 54 V HA 0.518 4.638 4.120 0.000 0.000 0.287 54 V C -0.122 176.004 176.094 0.055 0.000 1.020 54 V CA -0.566 61.766 62.300 0.053 0.000 0.850 54 V CB 1.547 33.393 31.823 0.039 0.000 0.987 54 V HN 1.024 nan 8.190 nan 0.000 0.436 55 E N 4.300 124.543 120.200 0.071 0.000 2.256 55 E HA 0.732 5.083 4.350 0.000 0.000 0.268 55 E C -1.711 174.945 176.600 0.094 0.000 0.877 55 E CA -0.849 55.594 56.400 0.071 0.000 0.757 55 E CB 2.493 32.230 29.700 0.061 0.000 1.183 55 E HN 0.287 nan 8.360 nan 0.000 0.418 56 V N 2.542 122.510 119.914 0.091 0.000 2.417 56 V HA 0.296 4.416 4.120 0.000 0.000 0.291 56 V C -0.891 175.276 176.094 0.121 0.000 1.024 56 V CA -0.742 61.620 62.300 0.103 0.000 0.861 56 V CB 1.108 32.977 31.823 0.075 0.000 0.985 56 V HN 0.771 nan 8.190 nan 0.000 0.436 57 H N 3.131 122.229 119.070 0.048 0.000 2.658 57 H HA 0.618 5.174 4.556 0.000 0.000 0.337 57 H C 0.650 175.985 175.328 0.011 0.000 1.009 57 H CA 0.672 56.734 56.048 0.024 0.000 1.231 57 H CB 1.349 31.121 29.762 0.018 0.000 1.508 57 H HN 0.896 nan 8.280 nan 0.000 0.517 58 G N 3.596 112.000 108.800 -0.661 0.000 2.692 58 G HA2 -0.409 3.551 3.960 0.000 0.000 0.339 58 G HA3 -0.409 3.551 3.960 0.000 0.000 0.339 58 G C 0.433 175.229 174.900 -0.173 0.000 1.226 58 G CA 1.015 45.800 45.100 -0.525 0.000 0.979 58 G HN 0.757 nan 8.290 nan 0.000 0.549 59 H N 2.141 121.195 119.070 -0.026 0.000 2.528 59 H HA 0.487 5.043 4.556 0.000 0.000 0.282 59 H C 0.618 175.992 175.328 0.076 0.000 1.097 59 H CA 0.384 56.448 56.048 0.027 0.000 1.121 59 H CB 0.365 30.142 29.762 0.027 0.000 1.590 59 H HN 0.584 nan 8.280 nan 0.000 0.553 60 E N 0.676 120.994 120.200 0.198 0.000 2.202 60 E HA 0.490 4.840 4.350 0.000 0.000 0.272 60 E C -0.786 175.924 176.600 0.184 0.000 0.951 60 E CA -0.816 55.697 56.400 0.189 0.000 0.813 60 E CB 2.506 32.310 29.700 0.173 0.000 1.151 60 E HN -0.113 nan 8.360 nan 0.000 0.398 61 V N 3.641 123.679 119.914 0.206 0.000 2.443 61 V HA 0.288 4.408 4.120 0.000 0.000 0.293 61 V C -0.504 175.736 176.094 0.242 0.000 1.021 61 V CA -0.811 61.614 62.300 0.209 0.000 0.848 61 V CB 1.456 33.404 31.823 0.207 0.000 0.998 61 V HN 0.559 nan 8.190 nan 0.000 0.424 62 K N 3.359 123.862 120.400 0.171 0.000 2.183 62 K HA 0.708 5.028 4.320 0.000 0.000 0.274 62 K C -0.973 175.719 176.600 0.154 0.000 1.009 62 K CA -0.487 55.883 56.287 0.138 0.000 0.888 62 K CB 2.054 34.602 32.500 0.079 0.000 1.078 62 K HN 0.477 nan 8.250 nan 0.000 0.459 63 V N 4.120 124.144 119.914 0.184 0.000 2.417 63 V HA 0.326 4.446 4.120 0.000 0.000 0.291 63 V C -0.525 175.631 176.094 0.104 0.000 1.024 63 V CA -0.857 61.543 62.300 0.166 0.000 0.861 63 V CB 1.421 33.405 31.823 0.269 0.000 0.985 63 V HN 0.690 nan 8.190 nan 0.000 0.436 64 K N 3.421 123.859 120.400 0.064 0.000 2.316 64 K HA 0.763 5.083 4.320 0.000 0.000 0.251 64 K C -1.379 175.228 176.600 0.012 0.000 0.934 64 K CA -0.809 55.496 56.287 0.030 0.000 0.802 64 K CB 2.749 35.258 32.500 0.016 0.000 1.171 64 K HN 0.381 nan 8.250 nan 0.000 0.426 65 V N 1.847 121.755 119.914 -0.010 0.000 2.304 65 V HA 0.618 4.738 4.120 0.000 0.000 0.278 65 V C -0.043 176.026 176.094 -0.043 0.000 1.018 65 V CA -0.513 61.761 62.300 -0.044 0.000 0.814 65 V CB 0.868 32.633 31.823 -0.097 0.000 1.021 65 V HN 1.001 nan 8.190 nan 0.000 0.440 66 G N 3.467 112.233 108.800 -0.058 0.000 2.881 66 G HA2 -0.059 3.901 3.960 0.000 0.000 0.597 66 G HA3 -0.059 3.901 3.960 0.000 0.000 0.597 66 G C 0.519 175.394 174.900 -0.042 0.000 1.188 66 G CA -0.019 45.047 45.100 -0.058 0.000 1.218 66 G HN 0.962 nan 8.290 nan 0.000 0.544 67 S N -0.477 115.195 115.700 -0.047 0.000 2.370 67 S HA 0.042 4.512 4.470 0.000 0.000 0.226 67 S C 1.123 175.696 174.600 -0.045 0.000 1.033 67 S CA 1.703 59.881 58.200 -0.037 0.000 1.011 67 S CB 0.168 63.347 63.200 -0.036 0.000 0.852 67 S HN 1.364 nan 8.310 nan 0.000 0.457 68 V N 2.451 122.327 119.914 -0.065 0.000 2.370 68 V HA 0.703 4.823 4.120 0.000 0.000 0.283 68 V C 0.546 176.593 176.094 -0.077 0.000 1.023 68 V CA -0.928 61.330 62.300 -0.071 0.000 0.857 68 V CB 0.594 32.364 31.823 -0.089 0.000 0.985 68 V HN 0.612 nan 8.190 nan 0.000 0.443 69 A N 4.321 127.105 122.820 -0.059 0.000 2.561 69 A HA 0.054 4.374 4.320 0.000 0.000 0.251 69 A C 0.424 177.966 177.584 -0.069 0.000 1.062 69 A CA 0.275 52.283 52.037 -0.048 0.000 0.761 69 A CB -0.443 18.534 19.000 -0.038 0.000 0.986 69 A HN 0.937 nan 8.150 nan 0.000 0.510 70 H N 3.461 122.429 119.070 -0.169 0.000 2.707 70 H HA 0.236 4.792 4.556 0.000 0.000 0.359 70 H C -2.281 172.924 175.328 -0.205 0.000 1.113 70 H CA -1.477 54.430 56.048 -0.236 0.000 1.422 70 H CB 0.606 30.181 29.762 -0.312 0.000 1.443 70 H HN 0.364 nan 8.280 nan 0.000 0.591 71 P HA -0.043 nan 4.420 nan 0.000 0.264 71 P C -0.370 176.945 177.300 0.025 0.000 1.179 71 P CA 0.572 63.558 63.100 -0.191 0.000 0.763 71 P CB 0.323 31.815 31.700 -0.347 0.000 0.806 72 M N 2.620 122.226 119.600 0.010 0.000 2.007 72 M HA 0.276 4.756 4.480 0.000 0.000 0.285 72 M C -0.054 176.275 176.300 0.048 0.000 0.893 72 M CA -0.214 55.112 55.300 0.045 0.000 0.925 72 M CB 1.025 33.639 32.600 0.024 0.000 1.568 72 M HN 0.382 nan 8.290 nan 0.000 0.414 73 T N -0.612 114.003 114.554 0.103 0.000 2.841 73 T HA 0.668 5.018 4.350 0.000 0.000 0.296 73 T C -2.555 172.241 174.700 0.160 0.000 1.166 73 T CA -1.381 60.776 62.100 0.096 0.000 1.007 73 T CB 2.441 71.366 68.868 0.096 0.000 1.253 73 T HN 0.151 nan 8.240 nan 0.000 0.511 74 P HA 0.034 nan 4.420 nan 0.000 0.219 74 P C 1.093 178.546 177.300 0.254 0.000 1.146 74 P CA 0.912 64.077 63.100 0.107 0.000 0.808 74 P CB 0.212 31.942 31.700 0.050 0.000 0.779 75 E N -2.024 118.302 120.200 0.210 0.000 2.250 75 E HA -0.053 4.297 4.350 0.000 0.000 0.192 75 E C 0.333 177.034 176.600 0.167 0.000 0.986 75 E CA 0.198 56.699 56.400 0.168 0.000 0.849 75 E CB 0.220 29.979 29.700 0.099 0.000 0.797 75 E HN 0.294 nan 8.360 nan 0.000 0.482 76 H N -0.696 118.417 119.070 0.072 0.000 3.240 76 H HA 0.195 4.751 4.556 0.000 0.000 0.326 76 H C -1.864 173.500 175.328 0.060 0.000 1.015 76 H CA -0.778 55.236 56.048 -0.058 0.000 1.504 76 H CB 0.666 30.416 29.762 -0.020 0.000 1.754 76 H HN 0.008 nan 8.280 nan 0.000 0.505 77 Y N 2.828 123.037 120.300 -0.151 0.000 2.609 77 Y HA 0.419 4.969 4.550 0.000 0.000 0.336 77 Y C -1.595 174.098 175.900 -0.345 0.000 1.129 77 Y CA -1.593 56.382 58.100 -0.208 0.000 1.040 77 Y CB 0.741 39.132 38.460 -0.116 0.000 1.310 77 Y HN 0.198 nan 8.280 nan 0.000 0.460 78 I N 2.720 123.173 120.570 -0.195 0.000 2.379 78 I HA 0.270 4.440 4.170 0.000 0.000 0.290 78 I C 1.028 177.148 176.117 0.003 0.000 1.063 78 I CA 0.167 61.295 61.300 -0.288 0.000 1.351 78 I CB 0.499 38.315 38.000 -0.308 0.000 1.410 78 I HN 1.050 nan 8.210 nan 0.000 0.505 79 A N 8.276 131.050 122.820 -0.078 0.000 1.935 79 A HA 0.112 4.432 4.320 0.000 0.000 0.214 79 A C 0.546 178.267 177.584 0.229 0.000 1.178 79 A CA 0.570 52.715 52.037 0.181 0.000 0.640 79 A CB 0.278 19.406 19.000 0.214 0.000 0.825 79 A HN 0.826 nan 8.150 nan 0.000 0.447 80 W N -3.241 118.142 121.300 0.137 0.000 3.059 80 W HA 0.587 5.247 4.660 0.001 0.000 0.329 80 W C -2.203 174.411 176.519 0.160 0.000 1.246 80 W CA -0.892 56.541 57.345 0.147 0.000 1.190 80 W CB 0.695 30.248 29.460 0.155 0.000 1.423 80 W HN -0.126 nan 8.180 nan 0.000 0.571 81 V N 1.976 122.312 119.914 0.703 0.000 2.656 81 V HA 0.424 4.544 4.120 0.000 0.000 0.307 81 V C -0.425 176.112 176.094 0.738 0.000 1.051 81 V CA -0.470 62.227 62.300 0.661 0.000 0.893 81 V CB 1.581 33.713 31.823 0.515 0.000 0.999 81 V HN 0.737 nan 8.190 nan 0.000 0.426 82 C N 6.363 126.046 119.300 0.639 0.000 2.379 82 C HA 0.834 5.294 4.460 0.000 0.000 0.323 82 C C -0.708 174.425 174.990 0.240 0.000 1.262 82 C CA -0.535 58.728 59.018 0.409 0.000 1.581 82 C CB 0.622 28.642 27.740 0.468 0.000 2.221 82 C HN 0.843 nan 8.230 nan 0.000 0.497 83 L N 5.261 126.402 121.223 -0.136 0.000 2.322 83 L HA 0.568 4.908 4.340 0.000 0.000 0.281 83 L C -0.165 176.699 176.870 -0.009 0.000 1.014 83 L CA 0.111 54.824 54.840 -0.210 0.000 0.815 83 L CB 1.115 42.718 42.059 -0.760 0.000 1.247 83 L HN 0.748 nan 8.230 nan 0.000 0.421 84 K N 2.830 123.309 120.400 0.133 0.000 2.185 84 K HA 0.646 4.966 4.320 0.000 0.000 0.269 84 K C -0.663 175.965 176.600 0.046 0.000 0.987 84 K CA -0.327 56.036 56.287 0.127 0.000 0.865 84 K CB 1.014 33.670 32.500 0.260 0.000 1.090 84 K HN 0.809 nan 8.250 nan 0.000 0.450 85 T N 0.045 114.612 114.554 0.022 0.000 2.888 85 T HA 0.369 4.719 4.350 0.000 0.000 0.288 85 T C 0.998 175.706 174.700 0.014 0.000 1.063 85 T CA -0.960 61.146 62.100 0.011 0.000 1.010 85 T CB 1.431 70.297 68.868 -0.003 0.000 1.214 85 T HN 0.492 nan 8.240 nan 0.000 0.533 86 R N 0.312 120.817 120.500 0.008 0.000 2.120 86 R HA 0.023 4.363 4.340 0.000 0.000 0.234 86 R C 1.416 177.716 176.300 0.001 0.000 1.123 86 R CA 1.081 57.185 56.100 0.006 0.000 0.975 86 R CB -0.248 30.054 30.300 0.003 0.000 0.866 86 R HN 0.534 nan 8.270 nan 0.000 0.446 87 K N -0.996 119.402 120.400 -0.004 0.000 2.354 87 K HA 0.242 4.562 4.320 0.000 0.000 0.194 87 K C 0.974 177.571 176.600 -0.005 0.000 1.038 87 K CA 0.480 56.763 56.287 -0.007 0.000 1.052 87 K CB 1.322 33.815 32.500 -0.013 0.000 0.861 87 K HN 0.238 nan 8.250 nan 0.000 0.535 88 G N 0.911 109.710 108.800 -0.002 0.000 2.428 88 G HA2 0.441 4.401 3.960 0.000 0.000 0.305 88 G HA3 0.441 4.401 3.960 0.000 0.000 0.305 88 G C -1.560 173.339 174.900 -0.001 0.000 1.260 88 G CA -0.725 44.373 45.100 -0.002 0.000 0.853 88 G HN 0.060 nan 8.290 nan 0.000 0.480 89 I N -2.854 117.714 120.570 -0.004 0.000 2.934 89 I HA 0.849 5.019 4.170 0.000 0.000 0.306 89 I C -1.059 175.060 176.117 0.003 0.000 1.110 89 I CA -1.080 60.217 61.300 -0.005 0.000 1.019 89 I CB 2.434 40.426 38.000 -0.013 0.000 1.227 89 I HN 0.511 nan 8.210 nan 0.000 0.434 90 Q N 3.191 122.987 119.800 -0.008 0.000 2.416 90 Q HA 0.705 5.046 4.340 0.000 0.000 0.281 90 Q C -1.711 174.361 176.000 0.120 0.000 1.067 90 Q CA -0.872 54.971 55.803 0.065 0.000 0.809 90 Q CB 3.663 32.455 28.738 0.091 0.000 1.418 90 Q HN 0.712 nan 8.270 nan 0.000 0.411 91 L N 0.979 122.346 121.223 0.240 0.000 2.464 91 L HA 0.548 4.888 4.340 0.000 0.000 0.266 91 L C -1.835 175.240 176.870 0.342 0.000 0.965 91 L CA -0.339 54.671 54.840 0.283 0.000 0.833 91 L CB 1.868 43.976 42.059 0.082 0.000 1.296 91 L HN 0.468 nan 8.230 nan 0.000 0.405 92 K N 4.105 124.761 120.400 0.426 0.000 2.471 92 K HA 0.409 4.729 4.320 0.000 0.000 0.252 92 K C -1.211 175.570 176.600 0.302 0.000 0.938 92 K CA -0.740 55.701 56.287 0.257 0.000 0.796 92 K CB 2.246 34.778 32.500 0.054 0.000 1.161 92 K HN 0.545 nan 8.250 nan 0.000 0.425 93 E N 3.066 123.420 120.200 0.258 0.000 2.373 93 E HA 0.147 4.497 4.350 0.000 0.000 0.267 93 E C -0.345 176.360 176.600 0.175 0.000 1.032 93 E CA -0.197 56.373 56.400 0.285 0.000 0.889 93 E CB 0.894 30.749 29.700 0.258 0.000 0.984 93 E HN 0.245 nan 8.360 nan 0.000 0.425 94 L N 4.288 125.608 121.223 0.161 0.000 2.292 94 L HA 0.318 4.658 4.340 0.000 0.000 0.284 94 L C -2.056 174.833 176.870 0.031 0.000 1.065 94 L CA -2.330 52.555 54.840 0.076 0.000 0.806 94 L CB 0.500 42.597 42.059 0.064 0.000 1.175 94 L HN 0.239 nan 8.230 nan 0.000 0.431 95 P HA -0.059 nan 4.420 nan 0.000 0.262 95 P C 0.838 178.107 177.300 -0.051 0.000 1.199 95 P CA 0.072 63.158 63.100 -0.024 0.000 0.763 95 P CB 0.849 32.539 31.700 -0.017 0.000 0.790 96 V N 2.724 122.573 119.914 -0.108 0.000 2.688 96 V HA -0.195 3.925 4.120 0.000 0.000 0.256 96 V C 1.039 177.087 176.094 -0.077 0.000 1.084 96 V CA 2.013 64.218 62.300 -0.159 0.000 1.103 96 V CB -0.469 31.175 31.823 -0.299 0.000 0.688 96 V HN 0.485 nan 8.190 nan 0.000 0.480 97 D N -0.493 119.874 120.400 -0.054 0.000 2.349 97 D HA 0.214 4.854 4.640 0.000 0.000 0.214 97 D C 0.728 177.015 176.300 -0.022 0.000 1.063 97 D CA 0.871 54.851 54.000 -0.033 0.000 0.847 97 D CB 0.816 41.597 40.800 -0.031 0.000 0.933 97 D HN 0.580 nan 8.370 nan 0.000 0.513 98 G N -0.048 108.740 108.800 -0.020 0.000 3.122 98 G HA2 0.592 4.553 3.960 0.000 0.000 0.180 98 G HA3 0.592 4.553 3.960 0.000 0.000 0.180 98 G C -0.581 174.312 174.900 -0.012 0.000 1.279 98 G CA -0.260 44.831 45.100 -0.015 0.000 0.987 98 G HN 0.132 nan 8.290 nan 0.000 0.589 99 A N -0.025 122.788 122.820 -0.012 0.000 2.351 99 A HA 0.618 4.938 4.320 0.000 0.000 0.257 99 A C -2.124 175.455 177.584 -0.008 0.000 1.087 99 A CA -1.043 50.988 52.037 -0.010 0.000 0.798 99 A CB 0.269 19.262 19.000 -0.012 0.000 1.033 99 A HN 0.303 nan 8.150 nan 0.000 0.488 100 P HA 0.235 nan 4.420 nan 0.000 0.220 100 P C -0.803 176.494 177.300 -0.005 0.000 1.806 100 P CA 0.322 63.414 63.100 -0.014 0.000 0.976 100 P CB -0.442 31.247 31.700 -0.017 0.000 1.952 101 E N -0.433 119.768 120.200 0.003 0.000 2.375 101 E HA 0.630 4.980 4.350 0.000 0.000 0.280 101 E C -2.122 174.477 176.600 -0.001 0.000 0.972 101 E CA -1.095 55.312 56.400 0.012 0.000 0.782 101 E CB 2.008 31.712 29.700 0.006 0.000 1.229 101 E HN -0.090 nan 8.360 nan 0.000 0.439 102 V N 1.725 121.636 119.914 -0.005 0.000 3.120 102 V HA 0.575 4.696 4.120 0.000 0.000 0.303 102 V C -1.358 174.644 176.094 -0.153 0.000 1.238 102 V CA -0.251 61.983 62.300 -0.109 0.000 1.008 102 V CB 2.693 34.424 31.823 -0.153 0.000 1.064 102 V HN 0.927 nan 8.190 nan 0.000 0.434 103 T N 5.286 119.698 114.554 -0.235 0.000 2.855 103 T HA 0.735 5.085 4.350 0.000 0.000 0.281 103 T C -1.121 173.362 174.700 -0.361 0.000 1.007 103 T CA 0.013 62.021 62.100 -0.154 0.000 1.009 103 T CB 1.051 69.895 68.868 -0.040 0.000 0.983 103 T HN 0.374 nan 8.240 nan 0.000 0.455 104 F N 1.077 121.074 119.950 0.077 0.000 2.522 104 F HA 0.710 5.237 4.527 -0.000 0.000 0.324 104 F C 0.359 176.206 175.800 0.078 0.000 1.077 104 F CA -1.111 56.936 58.000 0.078 0.000 0.944 104 F CB 1.515 40.567 39.000 0.087 0.000 1.175 104 F HN 0.605 nan 8.300 nan 0.000 0.468 105 A N 2.951 125.917 122.820 0.243 0.000 2.330 105 A HA 0.849 5.169 4.320 0.000 0.000 0.327 105 A C -1.335 176.341 177.584 0.153 0.000 1.155 105 A CA -0.513 51.630 52.037 0.176 0.000 0.803 105 A CB 0.843 19.918 19.000 0.125 0.000 1.208 105 A HN 0.629 nan 8.150 nan 0.000 0.477 106 L N 0.934 122.232 121.223 0.124 0.000 2.322 106 L HA 0.610 4.950 4.340 0.000 0.000 0.269 106 L C 1.113 177.971 176.870 -0.020 0.000 1.012 106 L CA -0.028 54.841 54.840 0.049 0.000 0.815 106 L CB 2.013 44.084 42.059 0.020 0.000 1.295 106 L HN 0.867 nan 8.230 nan 0.000 0.438 107 T N -1.714 112.794 114.554 -0.076 0.000 2.849 107 T HA 0.433 4.783 4.350 0.000 0.000 0.284 107 T C 1.193 175.667 174.700 -0.376 0.000 1.004 107 T CA -0.101 61.915 62.100 -0.140 0.000 1.021 107 T CB 0.960 69.783 68.868 -0.075 0.000 1.013 107 T HN 0.639 nan 8.240 nan 0.000 0.527 108 A N 1.207 123.772 122.820 -0.425 0.000 1.972 108 A HA -0.106 4.214 4.320 0.000 0.000 0.219 108 A C 2.027 179.431 177.584 -0.300 0.000 1.169 108 A CA 1.599 53.264 52.037 -0.619 0.000 0.635 108 A CB -0.874 18.050 19.000 -0.125 0.000 0.810 108 A HN 0.995 nan 8.150 nan 0.000 0.446 109 D N -0.976 119.326 120.400 -0.164 0.000 2.363 109 D HA -0.041 4.599 4.640 0.000 0.000 0.220 109 D C -0.149 176.104 176.300 -0.077 0.000 0.994 109 D CA 0.239 54.188 54.000 -0.086 0.000 0.890 109 D CB -0.130 40.639 40.800 -0.052 0.000 0.906 109 D HN 0.304 nan 8.370 nan 0.000 0.530 110 D N 0.873 121.207 120.400 -0.111 0.000 2.268 110 D HA 0.201 4.841 4.640 0.000 0.000 0.249 110 D C -0.443 175.826 176.300 -0.051 0.000 1.008 110 D CA -0.339 53.621 54.000 -0.067 0.000 0.939 110 D CB 1.362 42.126 40.800 -0.059 0.000 1.170 110 D HN 0.036 nan 8.370 nan 0.000 0.468 111 Q N 0.654 120.444 119.800 -0.017 0.000 2.377 111 Q HA 0.365 4.706 4.340 0.000 0.000 0.279 111 Q C -1.105 174.901 176.000 0.011 0.000 1.049 111 Q CA -1.005 54.801 55.803 0.004 0.000 0.825 111 Q CB 1.240 29.985 28.738 0.012 0.000 1.401 111 Q HN 0.247 nan 8.270 nan 0.000 0.404 112 V N 3.083 123.009 119.914 0.020 0.000 2.740 112 V HA 0.055 4.176 4.120 0.000 0.000 0.303 112 V C 0.527 176.630 176.094 0.016 0.000 1.054 112 V CA 0.367 62.677 62.300 0.015 0.000 1.106 112 V CB 0.288 32.125 31.823 0.024 0.000 0.957 112 V HN 0.837 nan 8.190 nan 0.000 0.486 113 L N 3.888 125.121 121.223 0.016 0.000 2.586 113 L HA 0.544 4.884 4.340 0.000 0.000 0.204 113 L C 0.647 177.519 176.870 0.003 0.000 1.053 113 L CA 0.212 55.065 54.840 0.021 0.000 0.856 113 L CB 0.334 42.418 42.059 0.042 0.000 1.192 113 L HN 0.727 nan 8.230 nan 0.000 0.484 114 E N -0.754 119.439 120.200 -0.011 0.000 2.388 114 E HA 0.590 4.941 4.350 0.000 0.000 0.282 114 E C -1.808 174.684 176.600 -0.181 0.000 1.026 114 E CA -0.420 55.909 56.400 -0.118 0.000 0.820 114 E CB 2.114 31.732 29.700 -0.137 0.000 1.226 114 E HN 0.079 nan 8.360 nan 0.000 0.432 115 A N 2.308 124.947 122.820 -0.303 0.000 2.330 115 A HA 0.831 5.151 4.320 0.000 0.000 0.329 115 A C -1.767 175.532 177.584 -0.475 0.000 1.135 115 A CA -0.403 51.501 52.037 -0.221 0.000 0.817 115 A CB 0.707 19.686 19.000 -0.036 0.000 1.269 115 A HN 0.483 nan 8.150 nan 0.000 0.469 116 Y N -0.286 120.115 120.300 0.168 0.000 2.504 116 Y HA 0.529 5.079 4.550 0.000 0.000 0.344 116 Y C -0.192 175.804 175.900 0.159 0.000 1.023 116 Y CA -0.802 57.390 58.100 0.154 0.000 1.020 116 Y CB 2.213 40.774 38.460 0.169 0.000 1.282 116 Y HN 0.848 nan 8.280 nan 0.000 0.454 117 E N 1.689 121.979 120.200 0.150 0.000 2.293 117 E HA 0.596 4.946 4.350 0.000 0.000 0.270 117 E C -2.061 174.328 176.600 -0.353 0.000 0.879 117 E CA -0.891 55.471 56.400 -0.064 0.000 0.756 117 E CB 2.225 31.916 29.700 -0.015 0.000 1.208 117 E HN 0.370 nan 8.360 nan 0.000 0.428 118 F N 3.038 122.340 119.950 -1.079 0.000 2.402 118 F HA 0.463 4.990 4.527 0.000 0.000 0.355 118 F C -1.027 174.387 175.800 -0.642 0.000 1.123 118 F CA -1.831 55.529 58.000 -1.067 0.000 1.021 118 F CB 0.982 38.856 39.000 -1.876 0.000 1.160 118 F HN 0.825 nan 8.300 nan 0.000 0.451 119 C N 8.665 127.394 119.300 -0.953 0.000 2.369 119 C HA 0.250 4.710 4.460 0.000 0.000 0.358 119 C C 1.644 175.754 174.990 -1.466 0.000 1.274 119 C CA -0.390 58.075 59.018 -0.922 0.000 1.935 119 C CB -0.458 27.145 27.740 -0.229 0.000 2.431 119 C HN 0.947 nan 8.230 nan 0.000 0.545 120 N N 4.847 122.740 118.700 -1.344 0.000 2.289 120 N HA -0.150 4.590 4.740 0.000 0.000 0.184 120 N C 1.152 176.341 175.510 -0.535 0.000 1.016 120 N CA 1.627 54.053 53.050 -1.041 0.000 0.872 120 N CB -0.234 37.692 38.487 -0.936 0.000 0.973 120 N HN 0.838 nan 8.380 nan 0.000 0.433 121 L N -1.063 119.855 121.223 -0.507 0.000 2.298 121 L HA 0.110 4.450 4.340 0.000 0.000 0.209 121 L C 1.115 177.689 176.870 -0.494 0.000 1.084 121 L CA 0.726 55.252 54.840 -0.523 0.000 0.816 121 L CB -0.219 41.351 42.059 -0.815 0.000 0.967 121 L HN 0.195 nan 8.230 nan 0.000 0.460 122 H N -0.924 118.111 119.070 -0.058 0.000 2.893 122 H HA 0.382 4.938 4.556 0.000 0.000 0.270 122 H C 0.946 176.327 175.328 0.088 0.000 1.095 122 H CA 0.204 56.259 56.048 0.012 0.000 1.186 122 H CB 0.921 30.636 29.762 -0.078 0.000 1.562 122 H HN 0.320 nan 8.280 nan 0.000 0.536 123 G N 0.563 109.422 108.800 0.098 0.000 2.545 123 G HA2 -0.232 3.728 3.960 0.000 0.000 0.216 123 G HA3 -0.232 3.728 3.960 0.000 0.000 0.216 123 G C -0.887 174.078 174.900 0.109 0.000 1.314 123 G CA -0.424 44.766 45.100 0.150 0.000 0.906 123 G HN 0.144 nan 8.290 nan 0.000 0.563 124 V N -0.088 119.746 119.914 -0.134 0.000 2.532 124 V HA 0.784 4.904 4.120 0.000 0.000 0.295 124 V C -0.436 175.400 176.094 -0.430 0.000 1.041 124 V CA -0.067 62.123 62.300 -0.184 0.000 0.926 124 V CB 1.471 33.134 31.823 -0.266 0.000 0.992 124 V HN 0.715 nan 8.190 nan 0.000 0.457 125 W N 1.699 122.960 121.300 -0.065 0.000 3.022 125 W HA 0.684 5.344 4.660 0.000 0.000 0.335 125 W C -0.039 176.482 176.519 0.004 0.000 1.133 125 W CA -0.467 56.868 57.345 -0.016 0.000 1.219 125 W CB 1.987 31.437 29.460 -0.016 0.000 1.409 125 W HN 0.599 nan 8.180 nan 0.000 0.507 126 S N 1.383 117.192 115.700 0.181 0.000 2.607 126 S HA 1.006 5.476 4.470 0.000 0.000 0.303 126 S C -0.440 174.149 174.600 -0.018 0.000 1.086 126 S CA -0.637 57.540 58.200 -0.038 0.000 0.995 126 S CB 2.215 65.338 63.200 -0.129 0.000 1.084 126 S HN 0.990 nan 8.310 nan 0.000 0.507 127 G N 0.783 109.512 108.800 -0.118 0.000 2.673 127 G HA2 0.565 4.526 3.960 0.000 0.000 0.292 127 G HA3 0.565 4.526 3.960 0.000 0.000 0.292 127 G C -1.730 173.119 174.900 -0.085 0.000 1.450 127 G CA -0.962 44.105 45.100 -0.056 0.000 0.837 127 G HN 0.724 nan 8.290 nan 0.000 0.505 128 K N 0.000 120.375 120.400 -0.042 0.000 2.780 128 K HA 0.000 4.320 4.320 0.000 0.000 0.191 128 K CA 0.000 56.268 56.287 -0.032 0.000 0.838 128 K CB 0.000 32.489 32.500 -0.018 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543