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 1voy_1_N DATA FIRST_RESID 8 DATA SEQUENCE TKFRKQFRGR MTGDAKGGDY VAFGDYGLIA MEPAWIKSNQ IEACRIVMSR DATA SEQUENCE HFRRGGKIYI RIFPDKPVTK KPAETRMGKG KGAVEYWVSV VKPGRVMFEV DATA SEQUENCE AGVTEEQAKE AFRLAGHKLP IQTK 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 8 T HA 0.000 nan 4.350 nan 0.000 0.228 8 T C 0.000 174.817 174.700 0.196 0.000 1.109 8 T CA 0.000 62.172 62.100 0.120 0.000 1.349 8 T CB 0.000 68.891 68.868 0.039 0.000 0.612 9 K N 0.041 120.627 120.400 0.311 0.000 2.550 9 K HA 0.678 4.998 4.320 0.000 0.000 0.225 9 K C -0.190 176.790 176.600 0.633 0.000 1.361 9 K CA -0.137 56.473 56.287 0.538 0.000 0.801 9 K CB 0.243 32.951 32.500 0.347 0.000 1.698 9 K HN 0.175 nan 8.250 nan 0.000 0.411 10 F N 0.836 120.931 119.950 0.242 0.000 2.544 10 F HA 0.423 4.950 4.527 0.000 0.000 0.378 10 F C 0.899 176.784 175.800 0.141 0.000 1.112 10 F CA -0.935 57.160 58.000 0.158 0.000 1.115 10 F CB 1.121 40.199 39.000 0.130 0.000 1.436 10 F HN -0.167 nan 8.300 nan 0.000 0.496 11 R N -0.074 120.599 120.500 0.290 0.000 2.517 11 R HA 0.261 4.601 4.340 0.000 0.000 0.265 11 R C 0.520 176.933 176.300 0.188 0.000 0.921 11 R CA 0.140 56.352 56.100 0.187 0.000 1.054 11 R CB 0.851 31.209 30.300 0.097 0.000 1.340 11 R HN 0.441 nan 8.270 nan 0.000 0.551 12 K N 0.204 120.754 120.400 0.250 0.000 2.860 12 K HA 0.035 4.355 4.320 0.000 0.000 0.302 12 K C -0.612 176.199 176.600 0.352 0.000 2.811 12 K CA 0.087 56.518 56.287 0.240 0.000 1.485 12 K CB -0.098 32.492 32.500 0.149 0.000 3.188 12 K HN -0.105 nan 8.250 nan 0.000 0.463 13 Q N 1.027 120.982 119.800 0.259 0.000 2.372 13 Q HA -0.174 4.166 4.340 0.000 0.000 0.333 13 Q C -0.572 175.709 176.000 0.467 0.000 1.285 13 Q CA 1.272 57.257 55.803 0.303 0.000 0.983 13 Q CB -1.934 26.891 28.738 0.145 0.000 1.229 13 Q HN 0.414 nan 8.270 nan 0.000 0.442 14 F N -2.135 117.921 119.950 0.177 0.000 1.949 14 F HA -0.368 4.159 4.527 0.000 0.000 0.374 14 F C 0.384 176.245 175.800 0.101 0.000 1.080 14 F CA 0.584 58.658 58.000 0.123 0.000 1.203 14 F CB 0.464 39.520 39.000 0.095 0.000 1.952 14 F HN 0.294 nan 8.300 nan 0.000 0.717 15 R N 2.808 122.889 120.500 -0.699 0.000 2.652 15 R HA 0.769 5.109 4.340 0.000 0.000 0.272 15 R C 0.827 176.560 176.300 -0.945 0.000 1.162 15 R CA 0.095 55.789 56.100 -0.676 0.000 1.199 15 R CB 0.548 30.570 30.300 -0.463 0.000 1.166 15 R HN 0.954 nan 8.270 nan 0.000 0.597 16 G N -1.015 107.477 108.800 -0.514 0.000 2.553 16 G HA2 0.234 4.194 3.960 0.000 0.000 0.106 16 G HA3 0.234 4.194 3.960 0.000 0.000 0.106 16 G C -1.338 173.438 174.900 -0.206 0.000 1.126 16 G CA -0.377 44.515 45.100 -0.346 0.000 1.075 16 G HN 0.616 nan 8.290 nan 0.000 0.472 17 R N -1.108 119.305 120.500 -0.145 0.000 1.430 17 R HA 0.003 4.343 4.340 0.000 0.000 0.469 17 R C -0.284 175.965 176.300 -0.085 0.000 1.339 17 R CA 1.345 57.378 56.100 -0.111 0.000 1.404 17 R CB -0.790 29.423 30.300 -0.145 0.000 3.597 17 R HN 0.922 nan 8.270 nan 0.000 0.523 18 M N 0.594 120.157 119.600 -0.061 0.000 2.803 18 M HA 0.537 5.017 4.480 0.000 0.000 0.283 18 M C 0.624 176.898 176.300 -0.044 0.000 1.149 18 M CA 0.340 55.611 55.300 -0.049 0.000 0.852 18 M CB 0.751 33.332 32.600 -0.033 0.000 1.731 18 M HN 0.918 nan 8.290 nan 0.000 0.483 19 T N -1.803 112.730 114.554 -0.035 0.000 2.762 19 T HA 0.901 5.251 4.350 0.000 0.000 0.272 19 T C -0.044 174.644 174.700 -0.019 0.000 0.982 19 T CA -0.232 61.850 62.100 -0.029 0.000 1.013 19 T CB 1.838 70.683 68.868 -0.038 0.000 1.309 19 T HN 1.214 nan 8.240 nan 0.000 0.572 20 G N 0.616 109.407 108.800 -0.015 0.000 2.634 20 G HA2 0.377 4.337 3.960 0.000 0.000 0.568 20 G HA3 0.377 4.337 3.960 0.000 0.000 0.568 20 G C -2.037 172.857 174.900 -0.009 0.000 1.495 20 G CA -0.899 44.194 45.100 -0.012 0.000 0.903 20 G HN 0.820 nan 8.290 nan 0.000 0.646 21 D N 0.158 120.549 120.400 -0.015 0.000 2.350 21 D HA 0.938 5.578 4.640 0.000 0.000 0.238 21 D C 0.852 177.138 176.300 -0.023 0.000 0.989 21 D CA 0.686 54.672 54.000 -0.023 0.000 0.921 21 D CB 2.037 42.812 40.800 -0.040 0.000 1.297 21 D HN 1.278 nan 8.370 nan 0.000 0.490 22 A N 0.650 123.454 122.820 -0.027 0.000 2.532 22 A HA 0.275 4.595 4.320 0.000 0.000 0.140 22 A C -0.050 177.521 177.584 -0.021 0.000 1.501 22 A CA -0.051 51.974 52.037 -0.020 0.000 2.471 22 A CB 0.313 19.306 19.000 -0.012 0.000 2.540 22 A HN 0.404 nan 8.150 nan 0.000 1.089 23 K N -2.194 118.199 120.400 -0.012 0.000 3.399 23 K HA 0.573 4.893 4.320 0.000 0.000 0.266 23 K C 0.692 177.293 176.600 0.002 0.000 1.604 23 K CA 0.194 56.477 56.287 -0.006 0.000 1.249 23 K CB 1.095 33.594 32.500 -0.002 0.000 2.455 23 K HN 1.468 nan 8.250 nan 0.000 0.543 24 G N -0.318 108.487 108.800 0.009 0.000 2.439 24 G HA2 0.357 4.317 3.960 0.000 0.000 0.186 24 G HA3 0.357 4.317 3.960 0.000 0.000 0.186 24 G C -1.442 173.472 174.900 0.024 0.000 1.260 24 G CA -0.281 44.830 45.100 0.017 0.000 1.020 24 G HN 0.630 nan 8.290 nan 0.000 0.470 25 G N -0.630 108.192 108.800 0.036 0.000 1.985 25 G HA2 0.537 4.497 3.960 0.000 0.000 0.303 25 G HA3 0.537 4.497 3.960 0.000 0.000 0.303 25 G C -1.340 173.591 174.900 0.052 0.000 1.730 25 G CA 0.704 45.828 45.100 0.041 0.000 1.057 25 G HN 0.875 nan 8.290 nan 0.000 0.515 26 D N 0.485 120.935 120.400 0.083 0.000 4.356 26 D HA 0.017 4.657 4.640 0.000 0.000 0.212 26 D C -1.185 175.178 176.300 0.104 0.000 1.367 26 D CA -0.292 53.753 54.000 0.074 0.000 0.791 26 D CB -0.272 40.565 40.800 0.061 0.000 1.503 26 D HN 0.379 nan 8.370 nan 0.000 0.800 27 Y N 0.550 120.842 120.300 -0.014 0.000 2.342 27 Y HA 0.633 5.183 4.550 0.000 0.000 0.334 27 Y C -0.750 175.051 175.900 -0.164 0.000 1.067 27 Y CA -0.312 57.767 58.100 -0.034 0.000 1.128 27 Y CB 1.174 39.629 38.460 -0.010 0.000 1.200 27 Y HN -0.172 nan 8.280 nan 0.000 0.464 28 V N 4.579 124.161 119.914 -0.554 0.000 2.888 28 V HA 0.573 4.693 4.120 0.000 0.000 0.309 28 V C -0.600 174.851 176.094 -1.071 0.000 1.114 28 V CA -1.179 60.782 62.300 -0.564 0.000 0.940 28 V CB 1.694 33.250 31.823 -0.446 0.000 1.021 28 V HN 0.983 nan 8.190 nan 0.000 0.426 29 A N 4.394 126.918 122.820 -0.492 0.000 2.496 29 A HA 0.492 4.812 4.320 0.000 0.000 0.278 29 A C -0.261 177.052 177.584 -0.451 0.000 1.137 29 A CA 0.293 52.108 52.037 -0.369 0.000 0.805 29 A CB -0.730 18.200 19.000 -0.117 0.000 1.077 29 A HN 0.552 nan 8.150 nan 0.000 0.513 30 F N 1.579 121.493 119.950 -0.060 0.000 2.406 30 F HA 0.435 4.962 4.527 0.000 0.000 0.327 30 F C 1.669 177.463 175.800 -0.009 0.000 1.153 30 F CA 0.491 58.459 58.000 -0.053 0.000 1.218 30 F CB 0.775 39.735 39.000 -0.066 0.000 1.215 30 F HN 0.526 nan 8.300 nan 0.000 0.570 31 G N -0.138 108.770 108.800 0.180 0.000 2.603 31 G HA2 0.025 3.985 3.960 0.000 0.000 0.214 31 G HA3 0.025 3.985 3.960 0.000 0.000 0.214 31 G C 0.228 175.214 174.900 0.143 0.000 1.140 31 G CA 0.561 45.731 45.100 0.117 0.000 0.800 31 G HN 0.663 nan 8.290 nan 0.000 0.533 32 D N -2.154 118.360 120.400 0.190 0.000 3.074 32 D HA 0.220 4.860 4.640 0.000 0.000 0.227 32 D C -0.699 175.764 176.300 0.271 0.000 1.553 32 D CA -0.125 53.996 54.000 0.202 0.000 1.347 32 D CB 0.416 41.337 40.800 0.203 0.000 1.021 32 D HN 0.022 nan 8.370 nan 0.000 0.260 33 Y N 1.432 121.781 120.300 0.082 0.000 2.609 33 Y HA 0.534 5.084 4.550 0.000 0.000 0.350 33 Y C 0.483 176.329 175.900 -0.090 0.000 1.050 33 Y CA -0.898 57.221 58.100 0.031 0.000 1.290 33 Y CB 0.725 39.225 38.460 0.067 0.000 1.094 33 Y HN 0.170 nan 8.280 nan 0.000 0.583 34 G N 2.702 111.276 108.800 -0.377 0.000 2.443 34 G HA2 0.305 4.265 3.960 0.000 0.000 0.286 34 G HA3 0.305 4.265 3.960 0.000 0.000 0.286 34 G C -1.154 173.307 174.900 -0.731 0.000 1.393 34 G CA -0.176 44.294 45.100 -1.049 0.000 1.080 34 G HN 0.682 nan 8.290 nan 0.000 0.566 35 L N -0.607 120.106 121.223 -0.850 0.000 3.729 35 L HA 0.285 4.625 4.340 0.000 0.000 0.263 35 L C -1.365 175.323 176.870 -0.305 0.000 0.992 35 L CA -0.896 53.705 54.840 -0.398 0.000 1.118 35 L CB 1.376 43.305 42.059 -0.217 0.000 1.885 35 L HN 0.664 nan 8.230 nan 0.000 0.531 36 I N 1.442 121.937 120.570 -0.125 0.000 2.828 36 I HA 0.663 4.833 4.170 0.000 0.000 0.302 36 I C 0.611 176.748 176.117 0.033 0.000 1.101 36 I CA -0.178 61.123 61.300 0.003 0.000 1.031 36 I CB 1.389 39.480 38.000 0.152 0.000 1.231 36 I HN 0.681 nan 8.210 nan 0.000 0.427 37 A N 5.583 128.432 122.820 0.048 0.000 1.835 37 A HA 0.057 4.377 4.320 0.000 0.000 0.215 37 A C 1.271 178.895 177.584 0.066 0.000 1.199 37 A CA 2.021 54.085 52.037 0.044 0.000 0.615 37 A CB -0.322 18.687 19.000 0.015 0.000 0.838 37 A HN 1.206 nan 8.150 nan 0.000 0.444 38 M N -1.248 118.391 119.600 0.066 0.000 4.023 38 M HA -0.109 4.371 4.480 0.000 0.000 0.157 38 M C -0.644 175.681 176.300 0.042 0.000 1.528 38 M CA 0.734 56.075 55.300 0.069 0.000 1.090 38 M CB -1.999 30.655 32.600 0.090 0.000 1.344 38 M HN 0.818 nan 8.290 nan 0.000 0.221 39 E N 2.487 122.689 120.200 0.003 0.000 9.216 39 E HA -0.109 4.241 4.350 0.000 0.000 0.459 39 E C -2.574 173.957 176.600 -0.114 0.000 1.406 39 E CA 1.306 57.672 56.400 -0.057 0.000 2.442 39 E CB -0.513 29.135 29.700 -0.087 0.000 1.033 39 E HN 0.579 nan 8.360 nan 0.000 0.376 40 P HA 0.266 nan 4.420 nan 0.000 0.238 40 P C -0.523 176.586 177.300 -0.318 0.000 1.794 40 P CA 0.478 63.477 63.100 -0.168 0.000 1.088 40 P CB 0.289 31.943 31.700 -0.077 0.000 1.923 41 A N 3.393 125.958 122.820 -0.426 0.000 2.311 41 A HA 0.293 4.613 4.320 0.000 0.000 0.269 41 A C -0.441 176.790 177.584 -0.588 0.000 1.514 41 A CA -0.172 51.415 52.037 -0.750 0.000 0.827 41 A CB -0.337 18.388 19.000 -0.458 0.000 1.358 41 A HN 0.476 nan 8.150 nan 0.000 0.549 42 W N -1.373 119.869 121.300 -0.097 0.000 2.329 42 W HA 0.667 5.327 4.660 -0.000 0.000 0.312 42 W C -1.108 175.219 176.519 -0.321 0.000 1.054 42 W CA -0.628 56.652 57.345 -0.107 0.000 1.245 42 W CB 0.559 30.168 29.460 0.249 0.000 1.255 42 W HN 0.081 nan 8.180 nan 0.000 0.436 43 I N 3.681 123.881 120.570 -0.617 0.000 2.529 43 I HA 0.087 4.257 4.170 0.000 0.000 0.284 43 I C 0.625 176.424 176.117 -0.529 0.000 1.088 43 I CA -1.324 59.717 61.300 -0.432 0.000 1.062 43 I CB 2.105 39.843 38.000 -0.437 0.000 1.218 43 I HN 0.665 nan 8.210 nan 0.000 0.442 44 K N 3.161 123.557 120.400 -0.006 0.000 2.668 44 K HA -0.007 4.313 4.320 0.000 0.000 0.204 44 K C 1.315 178.034 176.600 0.199 0.000 1.016 44 K CA 0.749 57.201 56.287 0.275 0.000 1.131 44 K CB 0.303 32.975 32.500 0.286 0.000 0.891 44 K HN 0.788 nan 8.250 nan 0.000 0.499 45 S N 0.554 116.261 115.700 0.012 0.000 2.260 45 S HA -0.333 4.137 4.470 0.000 0.000 0.243 45 S C 0.667 175.287 174.600 0.034 0.000 1.065 45 S CA 1.912 60.143 58.200 0.052 0.000 2.199 45 S CB -1.563 61.768 63.200 0.218 0.000 1.307 45 S HN 0.711 nan 8.310 nan 0.000 0.497 46 N N 1.634 120.375 118.700 0.068 0.000 2.482 46 N HA 0.253 4.993 4.740 0.000 0.000 0.220 46 N C 1.033 176.556 175.510 0.022 0.000 1.255 46 N CA 0.522 53.591 53.050 0.032 0.000 0.850 46 N CB 0.088 38.596 38.487 0.035 0.000 1.127 46 N HN 0.478 nan 8.380 nan 0.000 0.475 47 Q N -0.789 119.014 119.800 0.006 0.000 2.445 47 Q HA 0.197 4.537 4.340 0.000 0.000 0.257 47 Q C 0.812 176.789 176.000 -0.037 0.000 0.806 47 Q CA 0.146 55.944 55.803 -0.009 0.000 0.987 47 Q CB 0.252 28.989 28.738 -0.002 0.000 1.248 47 Q HN 0.408 nan 8.270 nan 0.000 0.542 48 I N 1.714 122.249 120.570 -0.059 0.000 3.684 48 I HA -0.046 4.124 4.170 0.000 0.000 0.304 48 I C 1.222 177.300 176.117 -0.065 0.000 1.278 48 I CA 0.823 62.075 61.300 -0.079 0.000 1.272 48 I CB 0.356 38.285 38.000 -0.118 0.000 1.029 48 I HN 0.001 nan 8.210 nan 0.000 0.458 49 E N 1.038 121.212 120.200 -0.045 0.000 2.444 49 E HA 0.386 4.736 4.350 0.000 0.000 0.191 49 E C 0.236 176.817 176.600 -0.032 0.000 1.041 49 E CA 0.271 56.649 56.400 -0.037 0.000 0.883 49 E CB 0.070 29.756 29.700 -0.023 0.000 1.024 49 E HN 0.281 nan 8.360 nan 0.000 0.470 50 A N -0.675 122.124 122.820 -0.035 0.000 3.426 50 A HA 0.257 4.577 4.320 0.000 0.000 0.222 50 A C 0.379 177.941 177.584 -0.036 0.000 1.090 50 A CA -0.141 51.877 52.037 -0.031 0.000 1.026 50 A CB -0.620 18.366 19.000 -0.022 0.000 1.342 50 A HN 0.282 nan 8.150 nan 0.000 0.695 51 C N -0.633 118.638 119.300 -0.048 0.000 2.683 51 C HA 0.355 4.815 4.460 0.000 0.000 0.491 51 C C 2.067 177.015 174.990 -0.069 0.000 1.342 51 C CA 1.187 60.173 59.018 -0.053 0.000 2.476 51 C CB -0.124 27.577 27.740 -0.064 0.000 3.150 51 C HN 0.781 nan 8.230 nan 0.000 0.551 52 R N 1.852 122.303 120.500 -0.081 0.000 2.090 52 R HA 0.223 4.563 4.340 0.000 0.000 0.219 52 R C 2.104 178.341 176.300 -0.104 0.000 1.100 52 R CA 2.098 58.130 56.100 -0.115 0.000 0.991 52 R CB -0.653 29.578 30.300 -0.114 0.000 0.893 52 R HN 0.725 nan 8.270 nan 0.000 0.443 53 I N -0.370 120.162 120.570 -0.062 0.000 2.335 53 I HA -0.163 4.007 4.170 0.000 0.000 0.251 53 I C 1.766 177.864 176.117 -0.033 0.000 1.129 53 I CA 1.490 62.768 61.300 -0.036 0.000 1.402 53 I CB -0.699 37.287 38.000 -0.023 0.000 1.069 53 I HN 0.030 nan 8.210 nan 0.000 0.424 54 V N -2.309 117.583 119.914 -0.038 0.000 3.041 54 V HA 0.032 4.152 4.120 0.000 0.000 0.260 54 V C 1.923 178.005 176.094 -0.020 0.000 1.105 54 V CA 0.997 63.282 62.300 -0.026 0.000 1.125 54 V CB -0.454 31.357 31.823 -0.019 0.000 0.730 54 V HN 0.342 nan 8.190 nan 0.000 0.479 55 M N 0.865 120.432 119.600 -0.056 0.000 2.453 55 M HA 0.354 4.834 4.480 0.000 0.000 0.239 55 M C 0.869 177.071 176.300 -0.164 0.000 1.151 55 M CA 0.185 55.434 55.300 -0.085 0.000 0.989 55 M CB -0.097 32.419 32.600 -0.141 0.000 1.548 55 M HN 0.380 nan 8.290 nan 0.000 0.479 56 S N -1.569 114.091 115.700 -0.066 0.000 2.941 56 S HA 0.211 4.681 4.470 0.000 0.000 0.248 56 S C 1.224 175.944 174.600 0.199 0.000 0.962 56 S CA -0.458 57.791 58.200 0.082 0.000 1.092 56 S CB 0.414 63.603 63.200 -0.017 0.000 1.113 56 S HN 0.284 nan 8.310 nan 0.000 0.512 57 R N 3.159 123.709 120.500 0.083 0.000 2.094 57 R HA -0.104 4.236 4.340 0.000 0.000 0.239 57 R C 0.854 177.117 176.300 -0.061 0.000 1.137 57 R CA 2.396 58.428 56.100 -0.112 0.000 0.943 57 R CB -0.261 29.852 30.300 -0.312 0.000 0.850 57 R HN 0.762 nan 8.270 nan 0.000 0.433 58 H N -3.983 115.198 119.070 0.184 0.000 4.046 58 H HA 0.077 4.633 4.556 0.000 0.000 0.218 58 H C 0.097 175.479 175.328 0.089 0.000 1.143 58 H CA 0.057 56.168 56.048 0.104 0.000 1.298 58 H CB -1.165 28.619 29.762 0.037 0.000 3.003 58 H HN 0.205 nan 8.280 nan 0.000 0.527 59 F N 0.777 120.839 119.950 0.187 0.000 2.171 59 F HA 0.298 4.825 4.527 0.000 0.000 0.300 59 F C 0.633 176.478 175.800 0.075 0.000 1.090 59 F CA 0.738 58.813 58.000 0.125 0.000 1.293 59 F CB 0.030 39.091 39.000 0.103 0.000 1.013 59 F HN 0.143 nan 8.300 nan 0.000 0.486 60 R N -0.837 118.972 120.500 -1.152 0.000 2.829 60 R HA 0.212 4.552 4.340 0.000 0.000 0.283 60 R C 0.703 176.552 176.300 -0.751 0.000 1.013 60 R CA -0.707 54.865 56.100 -0.880 0.000 0.848 60 R CB 0.873 30.702 30.300 -0.785 0.000 1.291 60 R HN -0.072 nan 8.270 nan 0.000 0.496 61 R N -0.067 120.203 120.500 -0.382 0.000 2.081 61 R HA 0.094 4.434 4.340 0.000 0.000 0.235 61 R C 1.138 177.320 176.300 -0.196 0.000 1.131 61 R CA 2.053 58.024 56.100 -0.215 0.000 0.960 61 R CB -0.320 29.904 30.300 -0.128 0.000 0.856 61 R HN 0.621 nan 8.270 nan 0.000 0.436 62 G N -2.974 105.695 108.800 -0.219 0.000 3.211 62 G HA2 0.577 4.537 3.960 0.000 0.000 0.262 62 G HA3 0.577 4.537 3.960 0.000 0.000 0.262 62 G C -0.909 173.966 174.900 -0.042 0.000 1.352 62 G CA -0.480 44.575 45.100 -0.076 0.000 1.004 62 G HN 0.413 nan 8.290 nan 0.000 0.559 63 G N -0.439 108.445 108.800 0.140 0.000 3.088 63 G HA2 0.404 4.364 3.960 0.000 0.000 0.620 63 G HA3 0.404 4.364 3.960 0.000 0.000 0.620 63 G C -1.349 173.694 174.900 0.238 0.000 1.375 63 G CA -0.819 44.455 45.100 0.290 0.000 1.016 63 G HN 0.558 nan 8.290 nan 0.000 0.590 64 K N 2.066 122.504 120.400 0.062 0.000 2.482 64 K HA 0.753 5.073 4.320 0.000 0.000 0.251 64 K C 0.608 177.104 176.600 -0.173 0.000 0.936 64 K CA -0.658 55.576 56.287 -0.088 0.000 0.791 64 K CB 2.625 35.053 32.500 -0.120 0.000 1.213 64 K HN 0.898 nan 8.250 nan 0.000 0.428 65 I N -2.350 118.053 120.570 -0.279 0.000 3.971 65 I HA 0.640 4.810 4.170 0.000 0.000 0.253 65 I C -1.030 174.793 176.117 -0.489 0.000 1.103 65 I CA -1.138 60.011 61.300 -0.252 0.000 1.343 65 I CB 1.148 39.053 38.000 -0.160 0.000 1.364 65 I HN 0.323 nan 8.210 nan 0.000 0.444 66 Y N 0.421 120.683 120.300 -0.062 0.000 2.524 66 Y HA 0.728 5.278 4.550 0.000 0.000 0.347 66 Y C -0.576 175.302 175.900 -0.038 0.000 1.005 66 Y CA -0.623 57.458 58.100 -0.031 0.000 1.025 66 Y CB 2.124 40.587 38.460 0.005 0.000 1.275 66 Y HN 0.456 nan 8.280 nan 0.000 0.460 67 I N 0.967 121.623 120.570 0.144 0.000 3.206 67 I HA 0.586 4.756 4.170 0.000 0.000 0.313 67 I C -0.484 175.702 176.117 0.115 0.000 1.103 67 I CA -1.204 60.143 61.300 0.079 0.000 0.985 67 I CB 2.089 40.104 38.000 0.025 0.000 1.240 67 I HN 0.733 nan 8.210 nan 0.000 0.464 68 R N 4.757 125.310 120.500 0.090 0.000 2.637 68 R HA 0.417 4.757 4.340 0.000 0.000 0.446 68 R C -0.923 175.428 176.300 0.085 0.000 1.024 68 R CA -0.109 56.045 56.100 0.090 0.000 1.080 68 R CB 0.339 30.693 30.300 0.090 0.000 1.421 68 R HN 0.527 nan 8.270 nan 0.000 0.593 69 I N -4.130 116.498 120.570 0.097 0.000 3.279 69 I HA 0.732 4.902 4.170 0.000 0.000 0.315 69 I C -1.427 174.812 176.117 0.203 0.000 1.187 69 I CA -1.435 59.931 61.300 0.109 0.000 0.953 69 I CB 2.286 40.312 38.000 0.044 0.000 1.279 69 I HN -0.117 nan 8.210 nan 0.000 0.465 70 F N 2.002 121.953 119.950 0.002 0.000 2.654 70 F HA 0.529 5.056 4.527 0.000 0.000 0.314 70 F C -2.706 173.094 175.800 0.001 0.000 1.116 70 F CA -1.357 56.650 58.000 0.011 0.000 1.017 70 F CB 2.109 41.128 39.000 0.032 0.000 1.285 70 F HN 0.338 nan 8.300 nan 0.000 0.448 71 P HA 0.034 nan 4.420 nan 0.000 0.256 71 P C -0.699 176.570 177.300 -0.053 0.000 1.173 71 P CA 0.548 63.466 63.100 -0.303 0.000 0.768 71 P CB 1.037 32.488 31.700 -0.415 0.000 0.758 72 D N 3.555 123.929 120.400 -0.044 0.000 2.296 72 D HA -0.040 4.600 4.640 0.000 0.000 0.248 72 D C 0.783 176.959 176.300 -0.206 0.000 1.162 72 D CA 0.747 54.716 54.000 -0.052 0.000 0.956 72 D CB -0.436 40.346 40.800 -0.030 0.000 1.011 72 D HN 0.493 nan 8.370 nan 0.000 0.404 73 K N 0.296 120.572 120.400 -0.207 0.000 1.737 73 K HA -0.244 4.076 4.320 0.000 0.000 0.650 73 K C -2.731 173.556 176.600 -0.521 0.000 1.663 73 K CA 0.382 56.452 56.287 -0.362 0.000 1.222 73 K CB -2.299 29.855 32.500 -0.576 0.000 2.057 73 K HN 0.288 nan 8.250 nan 0.000 0.640 74 P HA -0.056 nan 4.420 nan 0.000 0.299 74 P C -0.454 176.752 177.300 -0.156 0.000 1.970 74 P CA 0.781 63.660 63.100 -0.369 0.000 1.766 74 P CB -0.141 31.399 31.700 -0.266 0.000 0.236 75 V N -1.850 118.032 119.914 -0.054 0.000 3.229 75 V HA 0.192 4.312 4.120 0.000 0.000 0.239 75 V C 0.143 176.206 176.094 -0.052 0.000 1.390 75 V CA 1.167 63.426 62.300 -0.068 0.000 1.231 75 V CB 0.162 31.933 31.823 -0.085 0.000 1.025 75 V HN 0.833 nan 8.190 nan 0.000 0.461 76 T N 1.906 116.449 114.554 -0.017 0.000 1.377 76 T HA -0.152 4.198 4.350 0.000 0.000 0.677 76 T C 0.461 175.145 174.700 -0.026 0.000 0.963 76 T CA 1.092 63.182 62.100 -0.017 0.000 3.590 76 T CB -0.414 68.436 68.868 -0.030 0.000 2.055 76 T HN 0.492 nan 8.240 nan 0.000 0.401 77 K N 2.282 122.671 120.400 -0.018 0.000 2.287 77 K HA 0.320 4.640 4.320 0.000 0.000 0.199 77 K C 0.352 176.939 176.600 -0.021 0.000 1.061 77 K CA 1.013 57.284 56.287 -0.027 0.000 0.976 77 K CB 0.284 32.769 32.500 -0.025 0.000 0.898 77 K HN 0.754 nan 8.250 nan 0.000 0.492 78 K N -0.200 120.192 120.400 -0.013 0.000 5.248 78 K HA -0.163 4.157 4.320 0.000 0.000 0.573 78 K C -2.413 174.180 176.600 -0.011 0.000 2.577 78 K CA 0.270 56.551 56.287 -0.010 0.000 2.028 78 K CB -1.400 31.094 32.500 -0.011 0.000 2.551 78 K HN 0.072 nan 8.250 nan 0.000 0.155 79 P HA 0.024 nan 4.420 nan 0.000 0.317 79 P C -0.331 176.962 177.300 -0.011 0.000 1.427 79 P CA 0.628 63.723 63.100 -0.009 0.000 0.820 79 P CB 0.256 31.952 31.700 -0.006 0.000 1.894 80 A N -1.839 120.975 122.820 -0.010 0.000 2.861 80 A HA 0.077 4.397 4.320 0.000 0.000 0.195 80 A C 1.136 178.715 177.584 -0.009 0.000 1.370 80 A CA -0.262 51.769 52.037 -0.011 0.000 1.377 80 A CB -0.759 18.233 19.000 -0.013 0.000 1.144 80 A HN 0.256 nan 8.150 nan 0.000 0.628 81 E N 0.386 120.582 120.200 -0.007 0.000 2.158 81 E HA -0.007 4.343 4.350 0.000 0.000 0.191 81 E C 0.218 176.814 176.600 -0.006 0.000 0.982 81 E CA 1.906 58.303 56.400 -0.006 0.000 0.823 81 E CB 0.359 30.056 29.700 -0.004 0.000 0.766 81 E HN 0.571 nan 8.360 nan 0.000 0.468 82 T N 0.250 114.801 114.554 -0.006 0.000 3.688 82 T HA 0.132 4.482 4.350 0.000 0.000 0.235 82 T C -1.324 173.372 174.700 -0.006 0.000 0.649 82 T CA -0.655 61.442 62.100 -0.006 0.000 1.302 82 T CB -0.525 68.340 68.868 -0.004 0.000 1.026 82 T HN 0.147 nan 8.240 nan 0.000 0.551 83 R N 3.071 123.566 120.500 -0.008 0.000 2.540 83 R HA 0.508 4.848 4.340 0.000 0.000 0.317 83 R C -0.151 176.144 176.300 -0.008 0.000 1.233 83 R CA 0.098 56.193 56.100 -0.009 0.000 1.003 83 R CB -0.518 29.775 30.300 -0.012 0.000 1.034 83 R HN 0.381 nan 8.270 nan 0.000 0.483 84 M N 2.124 121.720 119.600 -0.006 0.000 4.816 84 M HA 0.315 4.795 4.480 0.000 0.000 0.560 84 M C -0.458 175.841 176.300 -0.003 0.000 2.256 84 M CA -0.116 55.181 55.300 -0.005 0.000 0.410 84 M CB 2.107 34.705 32.600 -0.004 0.000 1.476 84 M HN 0.796 nan 8.290 nan 0.000 0.613 85 G N -0.328 108.470 108.800 -0.003 0.000 2.871 85 G HA2 0.564 4.524 3.960 0.000 0.000 0.282 85 G HA3 0.564 4.524 3.960 0.000 0.000 0.282 85 G C -0.303 174.597 174.900 -0.001 0.000 1.212 85 G CA -0.602 44.498 45.100 -0.001 0.000 0.812 85 G HN 0.235 nan 8.290 nan 0.000 0.547 86 K N -0.778 119.623 120.400 0.002 0.000 2.165 86 K HA 0.545 4.865 4.320 0.000 0.000 0.213 86 K C 1.034 177.634 176.600 -0.000 0.000 1.036 86 K CA 0.666 56.955 56.287 0.003 0.000 0.981 86 K CB -0.070 32.435 32.500 0.009 0.000 1.059 86 K HN 0.663 nan 8.250 nan 0.000 0.457 87 G N -0.893 107.909 108.800 0.003 0.000 2.731 87 G HA2 0.425 4.385 3.960 0.000 0.000 0.309 87 G HA3 0.425 4.385 3.960 0.000 0.000 0.309 87 G C -0.874 174.029 174.900 0.005 0.000 1.273 87 G CA -0.113 44.987 45.100 -0.000 0.000 0.798 87 G HN 0.149 nan 8.290 nan 0.000 0.509 88 K N -2.446 117.957 120.400 0.004 0.000 2.775 88 K HA 0.554 4.874 4.320 0.000 0.000 0.291 88 K C 0.126 176.733 176.600 0.012 0.000 2.450 88 K CA 0.915 57.208 56.287 0.010 0.000 1.301 88 K CB 0.288 32.791 32.500 0.006 0.000 2.963 88 K HN 1.483 nan 8.250 nan 0.000 0.554 89 G N -0.040 108.766 108.800 0.009 0.000 2.692 89 G HA2 0.563 4.523 3.960 0.000 0.000 0.291 89 G HA3 0.563 4.523 3.960 0.000 0.000 0.291 89 G C 0.170 175.084 174.900 0.023 0.000 1.423 89 G CA -0.026 45.083 45.100 0.015 0.000 0.843 89 G HN 0.535 nan 8.290 nan 0.000 0.486 90 A N 0.142 122.990 122.820 0.047 0.000 1.941 90 A HA 0.006 4.326 4.320 0.000 0.000 0.220 90 A C 2.152 179.796 177.584 0.100 0.000 1.407 90 A CA 3.115 55.212 52.037 0.101 0.000 0.766 90 A CB -1.240 17.916 19.000 0.260 0.000 0.838 90 A HN 2.279 nan 8.150 nan 0.000 0.482 91 V N -0.520 119.449 119.914 0.092 0.000 5.359 91 V HA -0.340 3.780 4.120 0.000 0.000 0.278 91 V C 0.523 176.647 176.094 0.050 0.000 0.622 91 V CA 2.560 64.874 62.300 0.023 0.000 0.649 91 V CB -1.782 30.041 31.823 0.001 0.000 0.408 91 V HN 0.865 nan 8.190 nan 0.000 0.918 92 E N -0.517 119.773 120.200 0.150 0.000 3.769 92 E HA 0.408 4.758 4.350 0.000 0.000 0.265 92 E C -0.677 176.120 176.600 0.329 0.000 1.260 92 E CA -0.076 56.419 56.400 0.159 0.000 1.835 92 E CB 0.504 30.254 29.700 0.082 0.000 1.819 92 E HN 0.421 nan 8.360 nan 0.000 0.824 93 Y N -1.493 118.842 120.300 0.058 0.000 2.533 93 Y HA -0.124 4.426 4.550 0.000 0.000 0.021 93 Y C -1.169 174.917 175.900 0.310 0.000 1.731 93 Y CA 0.218 58.386 58.100 0.113 0.000 1.401 93 Y CB -0.698 37.798 38.460 0.059 0.000 2.048 93 Y HN 0.325 nan 8.280 nan 0.000 0.258 94 W N 1.886 123.161 121.300 -0.041 0.000 3.248 94 W HA 0.572 5.232 4.660 0.000 0.000 0.311 94 W C 0.382 176.854 176.519 -0.079 0.000 1.258 94 W CA -0.475 56.848 57.345 -0.036 0.000 1.191 94 W CB 0.726 30.168 29.460 -0.029 0.000 1.389 94 W HN 0.421 nan 8.180 nan 0.000 0.561 95 V N 0.214 120.018 119.914 -0.182 0.000 2.391 95 V HA 0.264 4.384 4.120 0.000 0.000 0.237 95 V C 0.868 176.897 176.094 -0.109 0.000 1.046 95 V CA 1.063 63.266 62.300 -0.163 0.000 1.053 95 V CB -0.993 30.697 31.823 -0.222 0.000 0.704 95 V HN 1.038 nan 8.190 nan 0.000 0.475 96 S N -0.504 115.069 115.700 -0.212 0.000 3.278 96 S HA -0.014 4.456 4.470 0.000 0.000 0.857 96 S C -0.566 173.986 174.600 -0.080 0.000 1.108 96 S CA 0.471 58.605 58.200 -0.111 0.000 1.109 96 S CB -0.947 62.291 63.200 0.063 0.000 0.774 96 S HN 2.272 nan 8.310 nan 0.000 0.261 97 V N 2.423 122.289 119.914 -0.081 0.000 3.087 97 V HA 0.966 5.086 4.120 0.000 0.000 0.312 97 V C 0.652 176.731 176.094 -0.025 0.000 1.482 97 V CA 0.113 62.389 62.300 -0.040 0.000 1.015 97 V CB 0.886 32.684 31.823 -0.041 0.000 1.055 97 V HN 1.552 nan 8.190 nan 0.000 0.478 98 V N -0.644 119.273 119.914 0.005 0.000 4.822 98 V HA 0.593 4.713 4.120 0.000 0.000 0.163 98 V C -0.354 175.769 176.094 0.048 0.000 0.972 98 V CA 0.363 62.676 62.300 0.022 0.000 1.430 98 V CB 1.439 33.288 31.823 0.043 0.000 2.168 98 V HN 0.983 nan 8.190 nan 0.000 0.434 99 K N 2.319 122.781 120.400 0.103 0.000 3.320 99 K HA 0.431 4.751 4.320 0.000 0.000 0.194 99 K C -2.842 173.900 176.600 0.237 0.000 1.085 99 K CA -1.233 55.155 56.287 0.168 0.000 0.901 99 K CB 0.787 33.411 32.500 0.207 0.000 0.765 99 K HN 0.466 nan 8.250 nan 0.000 0.480 100 P HA 0.222 nan 4.420 nan 0.000 0.281 100 P C 0.278 177.633 177.300 0.091 0.000 1.264 100 P CA -0.071 63.099 63.100 0.115 0.000 0.824 100 P CB 1.240 32.988 31.700 0.080 0.000 1.092 101 G N 0.990 109.885 108.800 0.159 0.000 2.539 101 G HA2 0.362 4.322 3.960 0.000 0.000 0.258 101 G HA3 0.362 4.322 3.960 0.000 0.000 0.258 101 G C 0.704 175.630 174.900 0.043 0.000 1.202 101 G CA -0.503 44.677 45.100 0.133 0.000 0.851 101 G HN 0.657 nan 8.290 nan 0.000 0.556 102 R N 0.369 120.839 120.500 -0.051 0.000 2.495 102 R HA 0.144 4.484 4.340 0.000 0.000 0.299 102 R C -0.122 176.135 176.300 -0.073 0.000 0.902 102 R CA 0.175 56.254 56.100 -0.035 0.000 1.103 102 R CB -0.266 30.011 30.300 -0.038 0.000 1.750 102 R HN 0.441 nan 8.270 nan 0.000 0.480 103 V N 0.731 120.575 119.914 -0.117 0.000 4.491 103 V HA 0.291 4.411 4.120 0.000 0.000 0.164 103 V C -0.198 175.806 176.094 -0.150 0.000 1.146 103 V CA 0.369 62.570 62.300 -0.166 0.000 1.322 103 V CB -0.301 31.431 31.823 -0.151 0.000 1.741 103 V HN 0.113 nan 8.190 nan 0.000 0.542 104 M N 0.673 120.223 119.600 -0.084 0.000 3.948 104 M HA -0.149 4.331 4.480 0.000 0.000 0.158 104 M C -0.850 175.498 176.300 0.079 0.000 1.516 104 M CA 0.530 55.864 55.300 0.057 0.000 1.066 104 M CB -1.692 30.949 32.600 0.069 0.000 1.338 104 M HN 0.206 nan 8.290 nan 0.000 0.295 105 F N 1.139 121.142 119.950 0.089 0.000 2.485 105 F HA 0.354 4.881 4.527 0.000 0.000 0.327 105 F C 1.411 177.253 175.800 0.070 0.000 1.203 105 F CA 0.071 58.108 58.000 0.060 0.000 1.295 105 F CB 0.467 39.474 39.000 0.011 0.000 1.191 105 F HN 0.465 nan 8.300 nan 0.000 0.588 106 E N -0.497 119.849 120.200 0.243 0.000 2.789 106 E HA 0.178 4.528 4.350 0.000 0.000 0.217 106 E C 0.469 177.146 176.600 0.129 0.000 0.970 106 E CA 0.056 56.553 56.400 0.162 0.000 1.201 106 E CB 0.341 30.123 29.700 0.136 0.000 1.069 106 E HN 0.316 nan 8.360 nan 0.000 0.499 107 V N -0.189 119.814 119.914 0.147 0.000 2.865 107 V HA 0.636 4.756 4.120 0.000 0.000 0.163 107 V C 1.125 177.240 176.094 0.035 0.000 1.150 107 V CA 0.784 63.140 62.300 0.094 0.000 1.413 107 V CB 0.009 31.903 31.823 0.118 0.000 1.014 107 V HN 0.259 nan 8.190 nan 0.000 0.453 108 A N -1.156 121.659 122.820 -0.008 0.000 1.950 108 A HA 0.417 4.737 4.320 0.000 0.000 0.132 108 A C 1.745 179.267 177.584 -0.103 0.000 1.544 108 A CA 0.764 52.767 52.037 -0.056 0.000 2.723 108 A CB -0.902 18.081 19.000 -0.028 0.000 2.842 108 A HN 0.841 nan 8.150 nan 0.000 1.249 109 G N 0.145 108.902 108.800 -0.072 0.000 2.507 109 G HA2 -0.105 3.855 3.960 0.000 0.000 0.221 109 G HA3 -0.105 3.855 3.960 0.000 0.000 0.221 109 G C 1.535 176.369 174.900 -0.111 0.000 1.119 109 G CA 2.078 47.130 45.100 -0.081 0.000 0.751 109 G HN 1.204 nan 8.290 nan 0.000 0.574 110 V N 0.283 120.133 119.914 -0.106 0.000 2.427 110 V HA -0.097 4.023 4.120 0.000 0.000 0.248 110 V C 2.314 178.220 176.094 -0.314 0.000 1.051 110 V CA 3.001 65.222 62.300 -0.131 0.000 1.048 110 V CB -0.565 31.242 31.823 -0.027 0.000 0.666 110 V HN 0.654 nan 8.190 nan 0.000 0.456 111 T N 0.390 114.695 114.554 -0.416 0.000 13.341 111 T HA -0.322 4.028 4.350 0.000 0.000 0.419 111 T C 0.814 174.792 174.700 -1.204 0.000 1.441 111 T CA 1.867 63.553 62.100 -0.690 0.000 2.358 111 T CB -1.086 67.472 68.868 -0.517 0.000 2.804 111 T HN 0.890 nan 8.240 nan 0.000 0.594 112 E N 1.110 120.724 120.200 -0.976 0.000 3.586 112 E HA 0.213 4.563 4.350 0.000 0.000 0.175 112 E C 0.603 176.954 176.600 -0.414 0.000 0.980 112 E CA -0.177 55.566 56.400 -1.095 0.000 1.391 112 E CB 0.278 29.808 29.700 -0.284 0.000 1.101 112 E HN 0.533 nan 8.360 nan 0.000 0.440 113 E N 0.899 120.911 120.200 -0.313 0.000 2.130 113 E HA -0.151 4.199 4.350 0.000 0.000 0.196 113 E C 1.092 177.776 176.600 0.141 0.000 0.998 113 E CA 1.154 57.541 56.400 -0.022 0.000 0.806 113 E CB 0.174 29.890 29.700 0.026 0.000 0.738 113 E HN 0.390 nan 8.360 nan 0.000 0.459 114 Q N -1.065 118.950 119.800 0.358 0.000 2.320 114 Q HA 0.198 4.538 4.340 0.000 0.000 0.201 114 Q C 0.543 176.761 176.000 0.362 0.000 0.910 114 Q CA 0.215 56.230 55.803 0.353 0.000 0.946 114 Q CB 1.008 29.908 28.738 0.269 0.000 1.062 114 Q HN 0.112 nan 8.270 nan 0.000 0.503 115 A N 0.256 123.321 122.820 0.408 0.000 2.676 115 A HA 0.206 4.526 4.320 0.000 0.000 0.297 115 A C 1.266 178.947 177.584 0.161 0.000 1.132 115 A CA -0.216 52.000 52.037 0.298 0.000 0.972 115 A CB 0.255 19.524 19.000 0.449 0.000 1.197 115 A HN 0.095 nan 8.150 nan 0.000 0.524 116 K N -0.462 120.024 120.400 0.142 0.000 2.424 116 K HA 0.143 4.463 4.320 0.000 0.000 0.198 116 K C 0.004 176.693 176.600 0.148 0.000 1.190 116 K CA 0.360 56.713 56.287 0.110 0.000 0.935 116 K CB 0.449 32.989 32.500 0.067 0.000 1.087 116 K HN 0.195 nan 8.250 nan 0.000 0.524 117 E N 0.291 120.572 120.200 0.135 0.000 2.736 117 E HA 0.197 4.547 4.350 0.000 0.000 0.208 117 E C 0.107 176.769 176.600 0.103 0.000 0.996 117 E CA 0.009 56.477 56.400 0.114 0.000 1.104 117 E CB 1.621 31.369 29.700 0.081 0.000 1.111 117 E HN 0.330 nan 8.360 nan 0.000 0.455 118 A N 0.018 122.922 122.820 0.141 0.000 1.993 118 A HA 0.055 4.375 4.320 0.000 0.000 0.207 118 A C 1.519 179.203 177.584 0.167 0.000 1.224 118 A CA -0.055 52.052 52.037 0.117 0.000 0.749 118 A CB -0.258 18.814 19.000 0.119 0.000 0.884 118 A HN 0.204 nan 8.150 nan 0.000 0.467 119 F N 1.501 121.471 119.950 0.033 0.000 2.604 119 F HA 0.028 4.555 4.527 0.000 0.000 0.298 119 F C 1.952 177.774 175.800 0.037 0.000 1.131 119 F CA 0.827 58.848 58.000 0.036 0.000 1.457 119 F CB -0.235 38.785 39.000 0.033 0.000 1.095 119 F HN 0.243 nan 8.300 nan 0.000 0.574 120 R N 1.140 121.678 120.500 0.064 0.000 2.126 120 R HA -0.126 4.214 4.340 0.000 0.000 0.224 120 R C 0.716 176.967 176.300 -0.082 0.000 1.128 120 R CA 1.782 57.867 56.100 -0.024 0.000 0.895 120 R CB -1.218 29.093 30.300 0.018 0.000 0.817 120 R HN 0.130 nan 8.270 nan 0.000 0.435 121 L N 1.339 122.542 121.223 -0.033 0.000 2.436 121 L HA 0.342 4.682 4.340 0.000 0.000 0.244 121 L C -0.430 176.425 176.870 -0.025 0.000 1.396 121 L CA 0.521 55.342 54.840 -0.031 0.000 1.217 121 L CB -1.343 40.707 42.059 -0.016 0.000 1.420 121 L HN 0.490 nan 8.230 nan 0.000 0.434 122 A N -0.193 122.579 122.820 -0.080 0.000 2.667 122 A HA 0.571 4.891 4.320 0.000 0.000 0.291 122 A C 1.091 178.621 177.584 -0.089 0.000 1.123 122 A CA -0.042 51.972 52.037 -0.037 0.000 0.832 122 A CB 0.574 19.555 19.000 -0.030 0.000 1.396 122 A HN 0.502 nan 8.150 nan 0.000 0.401 123 G N 0.221 109.094 108.800 0.122 0.000 2.443 123 G HA2 0.057 4.017 3.960 0.000 0.000 0.219 123 G HA3 0.057 4.017 3.960 0.000 0.000 0.219 123 G C 0.792 175.899 174.900 0.345 0.000 1.131 123 G CA 1.294 46.444 45.100 0.084 0.000 0.775 123 G HN 0.797 nan 8.290 nan 0.000 0.547 124 H N -0.110 119.245 119.070 0.475 0.000 2.584 124 H HA 0.528 5.084 4.556 0.000 0.000 0.299 124 H C -0.018 175.478 175.328 0.280 0.000 1.548 124 H CA -0.467 55.807 56.048 0.377 0.000 1.544 124 H CB 0.750 30.587 29.762 0.124 0.000 1.732 124 H HN -0.175 nan 8.280 nan 0.000 0.813 125 K N 1.757 122.146 120.400 -0.018 0.000 2.211 125 K HA 0.296 4.616 4.320 0.000 0.000 0.275 125 K C -0.967 175.768 176.600 0.226 0.000 1.024 125 K CA -0.265 56.142 56.287 0.200 0.000 0.887 125 K CB 0.868 33.341 32.500 -0.045 0.000 1.084 125 K HN 0.429 nan 8.250 nan 0.000 0.463 126 L N 4.445 125.834 121.223 0.277 0.000 2.481 126 L HA 0.302 4.642 4.340 0.000 0.000 0.255 126 L C -2.403 174.447 176.870 -0.032 0.000 1.192 126 L CA -1.868 53.055 54.840 0.137 0.000 0.924 126 L CB 1.284 43.470 42.059 0.212 0.000 1.179 126 L HN 0.229 nan 8.230 nan 0.000 0.491 127 P HA 0.169 nan 4.420 nan 0.000 0.274 127 P C 0.955 178.178 177.300 -0.129 0.000 1.264 127 P CA -0.146 62.863 63.100 -0.151 0.000 0.795 127 P CB 0.932 32.568 31.700 -0.108 0.000 1.064 128 I N -4.523 115.949 120.570 -0.163 0.000 3.300 128 I HA 0.122 4.292 4.170 0.000 0.000 0.279 128 I C 0.233 176.150 176.117 -0.334 0.000 1.172 128 I CA -0.039 61.138 61.300 -0.204 0.000 1.431 128 I CB -0.411 37.499 38.000 -0.149 0.000 1.240 128 I HN 0.127 nan 8.210 nan 0.000 0.453 129 Q N 0.964 120.582 119.800 -0.303 0.000 0.833 129 Q HA -0.195 4.145 4.340 0.000 0.000 0.346 129 Q C 0.185 175.839 176.000 -0.576 0.000 1.057 129 Q CA 1.967 57.596 55.803 -0.291 0.000 0.455 129 Q CB -1.147 27.510 28.738 -0.135 0.000 5.217 129 Q HN 0.741 nan 8.270 nan 0.000 0.410 130 T N -1.967 112.366 114.554 -0.368 0.000 2.774 130 T HA 0.579 4.929 4.350 0.000 0.000 0.325 130 T C -2.067 172.620 174.700 -0.022 0.000 1.753 130 T CA -0.374 61.514 62.100 -0.355 0.000 1.024 130 T CB 1.330 70.032 68.868 -0.276 0.000 1.628 130 T HN 0.557 nan 8.240 nan 0.000 0.497 131 K N 0.000 120.455 120.400 0.091 0.000 2.780 131 K HA 0.000 4.320 4.320 0.000 0.000 0.191 131 K CA 0.000 56.388 56.287 0.168 0.000 0.838 131 K CB 0.000 32.689 32.500 0.315 0.000 1.064 131 K HN 0.000 nan 8.250 nan 0.000 0.543