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 1tq8_1_A DATA FIRST_RESID 13 DATA SEQUENCE SLSAYKTVVV GTDGSDSSXR AVDRAAQIAG ADAKLIIASA YLPXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXTAPIYEI LHDAKERAHN AGAKNVEERP IVGAPVDALV DATA SEQUENCE NLADEEKADL LVVGNVGLST IAGRLLGSVP ANVSRRAKVD VLIVHTT 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 13 S HA 0.000 nan 4.470 nan 0.000 0.327 13 S C 0.000 174.580 174.600 -0.033 0.000 1.055 13 S CA 0.000 58.184 58.200 -0.026 0.000 1.107 13 S CB 0.000 63.188 63.200 -0.020 0.000 0.593 14 L N 2.914 124.111 121.223 -0.044 0.000 2.525 14 L HA 0.342 4.682 4.340 -0.000 0.000 0.278 14 L C 1.254 178.078 176.870 -0.077 0.000 1.218 14 L CA 0.300 55.104 54.840 -0.060 0.000 0.878 14 L CB 0.405 42.417 42.059 -0.078 0.000 1.127 14 L HN 0.780 nan 8.230 nan 0.000 0.492 15 S N 2.076 117.727 115.700 -0.081 0.000 2.745 15 S HA 0.752 5.222 4.470 -0.000 0.000 0.292 15 S C 0.006 174.513 174.600 -0.154 0.000 1.127 15 S CA -0.719 57.429 58.200 -0.085 0.000 1.007 15 S CB 1.562 64.735 63.200 -0.046 0.000 1.165 15 S HN 0.703 nan 8.310 nan 0.000 0.544 16 A N -0.192 122.554 122.820 -0.123 0.000 2.366 16 A HA 0.452 4.772 4.320 -0.000 0.000 0.249 16 A C -0.541 176.970 177.584 -0.121 0.000 1.084 16 A CA -0.523 51.418 52.037 -0.159 0.000 0.794 16 A CB -0.570 18.396 19.000 -0.056 0.000 1.034 16 A HN 0.732 nan 8.150 nan 0.000 0.491 17 Y N 0.620 120.930 120.300 0.016 0.000 2.526 17 Y HA 0.061 4.611 4.550 -0.000 0.000 0.330 17 Y C 1.443 177.350 175.900 0.012 0.000 1.156 17 Y CA 0.282 58.392 58.100 0.016 0.000 1.419 17 Y CB 0.837 39.306 38.460 0.015 0.000 1.250 17 Y HN 0.727 nan 8.280 nan 0.000 0.540 18 K N 0.756 121.266 120.400 0.182 0.000 2.244 18 K HA 0.111 4.431 4.320 -0.000 0.000 0.200 18 K C -0.061 176.585 176.600 0.077 0.000 1.052 18 K CA 0.673 57.021 56.287 0.100 0.000 0.980 18 K CB 0.413 32.955 32.500 0.069 0.000 0.838 18 K HN 0.443 nan 8.250 nan 0.000 0.481 19 T N 2.210 116.807 114.554 0.071 0.000 2.912 19 T HA 0.316 4.666 4.350 -0.000 0.000 0.326 19 T C -0.726 173.969 174.700 -0.009 0.000 1.080 19 T CA -0.548 61.568 62.100 0.027 0.000 1.000 19 T CB 1.587 70.463 68.868 0.015 0.000 1.008 19 T HN -0.226 nan 8.240 nan 0.000 0.473 20 V N 3.903 123.806 119.914 -0.020 0.000 2.427 20 V HA 0.539 4.659 4.120 -0.000 0.000 0.286 20 V C 0.031 176.091 176.094 -0.057 0.000 1.034 20 V CA -0.758 61.504 62.300 -0.064 0.000 0.893 20 V CB 1.633 33.425 31.823 -0.053 0.000 0.982 20 V HN 0.619 nan 8.190 nan 0.000 0.452 21 V N 5.389 125.259 119.914 -0.074 0.000 2.448 21 V HA 0.589 4.709 4.120 -0.000 0.000 0.295 21 V C -0.297 175.760 176.094 -0.062 0.000 1.025 21 V CA -0.591 61.674 62.300 -0.058 0.000 0.859 21 V CB 1.904 33.695 31.823 -0.054 0.000 0.988 21 V HN 0.639 nan 8.190 nan 0.000 0.431 22 V N 4.070 123.953 119.914 -0.051 0.000 2.735 22 V HA 0.950 5.070 4.120 -0.000 0.000 0.310 22 V C 0.276 176.346 176.094 -0.041 0.000 1.061 22 V CA 0.050 62.321 62.300 -0.048 0.000 0.913 22 V CB 2.111 33.906 31.823 -0.046 0.000 1.005 22 V HN 0.967 nan 8.190 nan 0.000 0.428 23 G N 2.477 111.255 108.800 -0.037 0.000 2.388 23 G HA2 0.631 4.591 3.960 -0.000 0.000 0.330 23 G HA3 0.631 4.591 3.960 -0.000 0.000 0.330 23 G C -0.641 174.242 174.900 -0.029 0.000 1.142 23 G CA -0.251 44.830 45.100 -0.032 0.000 0.908 23 G HN 1.024 nan 8.290 nan 0.000 0.473 24 T N -0.528 114.010 114.554 -0.028 0.000 2.956 24 T HA 0.379 4.729 4.350 -0.000 0.000 0.312 24 T C -0.387 174.300 174.700 -0.022 0.000 1.151 24 T CA -0.464 61.621 62.100 -0.025 0.000 1.024 24 T CB 1.821 70.672 68.868 -0.027 0.000 1.140 24 T HN 0.561 nan 8.240 nan 0.000 0.473 25 D N 1.937 122.325 120.400 -0.019 0.000 2.395 25 D HA 0.248 4.888 4.640 -0.000 0.000 0.213 25 D C 1.402 177.695 176.300 -0.012 0.000 1.110 25 D CA 0.623 54.613 54.000 -0.017 0.000 0.835 25 D CB -0.044 40.745 40.800 -0.017 0.000 0.965 25 D HN 1.154 nan 8.370 nan 0.000 0.505 26 G N 0.824 109.617 108.800 -0.012 0.000 2.175 26 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.244 26 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.244 26 G C 0.536 175.433 174.900 -0.005 0.000 0.982 26 G CA 0.492 45.588 45.100 -0.006 0.000 0.641 26 G HN 0.776 nan 8.290 nan 0.000 0.527 27 S N -0.203 115.492 115.700 -0.008 0.000 2.633 27 S HA 0.462 4.932 4.470 -0.000 0.000 0.257 27 S C 1.014 175.610 174.600 -0.007 0.000 1.265 27 S CA 0.513 58.709 58.200 -0.007 0.000 0.980 27 S CB 0.989 64.184 63.200 -0.008 0.000 1.017 27 S HN 0.056 nan 8.310 nan 0.000 0.577 28 D N 0.740 121.137 120.400 -0.005 0.000 2.162 28 D HA -0.043 4.597 4.640 -0.000 0.000 0.203 28 D C 2.365 178.661 176.300 -0.007 0.000 0.967 28 D CA 1.605 55.601 54.000 -0.005 0.000 0.840 28 D CB -0.641 40.157 40.800 -0.003 0.000 0.972 28 D HN 0.670 nan 8.370 nan 0.000 0.482 29 S N 1.008 116.704 115.700 -0.008 0.000 2.356 29 S HA -0.121 4.349 4.470 -0.000 0.000 0.223 29 S C 1.494 176.087 174.600 -0.011 0.000 1.032 29 S CA 0.850 59.045 58.200 -0.008 0.000 1.005 29 S CB -0.544 62.651 63.200 -0.009 0.000 0.867 29 S HN 0.247 nan 8.310 nan 0.000 0.449 33 A N 1.076 123.887 122.820 -0.015 0.000 2.014 33 A HA 0.043 4.363 4.320 -0.000 0.000 0.218 33 A C 1.952 179.522 177.584 -0.023 0.000 1.163 33 A CA 1.151 53.177 52.037 -0.019 0.000 0.652 33 A CB -0.112 18.875 19.000 -0.021 0.000 0.808 33 A HN 0.037 nan 8.150 nan 0.000 0.449 34 V N 0.584 120.483 119.914 -0.025 0.000 2.307 34 V HA -0.215 3.905 4.120 -0.000 0.000 0.245 34 V C 2.136 178.214 176.094 -0.027 0.000 1.045 34 V CA 2.169 64.450 62.300 -0.032 0.000 1.024 34 V CB -0.698 31.102 31.823 -0.038 0.000 0.651 34 V HN 0.501 nan 8.190 nan 0.000 0.449 35 D N 0.015 120.403 120.400 -0.019 0.000 2.104 35 D HA -0.206 4.434 4.640 -0.000 0.000 0.194 35 D C 2.317 178.613 176.300 -0.006 0.000 0.994 35 D CA 1.532 55.525 54.000 -0.011 0.000 0.830 35 D CB -0.223 40.573 40.800 -0.007 0.000 0.959 35 D HN 0.233 nan 8.370 nan 0.000 0.452 36 R N 1.351 121.847 120.500 -0.006 0.000 2.081 36 R HA -0.021 4.319 4.340 -0.000 0.000 0.235 36 R C 1.971 178.271 176.300 -0.000 0.000 1.131 36 R CA 1.734 57.834 56.100 0.000 0.000 0.960 36 R CB -0.781 29.518 30.300 -0.001 0.000 0.856 36 R HN 0.074 nan 8.270 nan 0.000 0.436 37 A N 0.198 123.011 122.820 -0.012 0.000 1.930 37 A HA 0.032 4.352 4.320 -0.000 0.000 0.217 37 A C 2.358 179.938 177.584 -0.007 0.000 1.175 37 A CA 1.607 53.633 52.037 -0.018 0.000 0.627 37 A CB -0.949 18.031 19.000 -0.034 0.000 0.815 37 A HN 0.484 nan 8.150 nan 0.000 0.443 38 A N -1.049 121.766 122.820 -0.009 0.000 1.898 38 A HA -0.201 4.119 4.320 -0.000 0.000 0.216 38 A C 2.180 179.773 177.584 0.015 0.000 1.181 38 A CA 1.738 53.774 52.037 -0.002 0.000 0.620 38 A CB -0.516 18.478 19.000 -0.009 0.000 0.819 38 A HN 0.501 nan 8.150 nan 0.000 0.442 39 Q N 0.082 119.892 119.800 0.016 0.000 2.181 39 Q HA -0.137 4.203 4.340 -0.000 0.000 0.205 39 Q C 1.840 177.861 176.000 0.035 0.000 0.980 39 Q CA 1.702 57.519 55.803 0.023 0.000 0.862 39 Q CB -0.240 28.510 28.738 0.020 0.000 0.905 39 Q HN 0.757 nan 8.270 nan 0.000 0.429 40 I N -0.100 120.495 120.570 0.042 0.000 2.480 40 I HA -0.107 4.063 4.170 -0.000 0.000 0.251 40 I C 2.327 178.489 176.117 0.076 0.000 1.124 40 I CA 0.710 62.052 61.300 0.071 0.000 1.444 40 I CB -0.346 37.708 38.000 0.090 0.000 1.098 40 I HN 0.076 nan 8.210 nan 0.000 0.428 41 A N 0.760 123.611 122.820 0.052 0.000 1.929 41 A HA 0.180 4.500 4.320 -0.000 0.000 0.216 41 A C 1.909 179.521 177.584 0.047 0.000 1.176 41 A CA 1.339 53.406 52.037 0.051 0.000 0.628 41 A CB -0.989 18.029 19.000 0.030 0.000 0.816 41 A HN 0.487 nan 8.150 nan 0.000 0.444 42 G N -1.173 107.651 108.800 0.041 0.000 2.622 42 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.307 42 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.307 42 G C 1.110 176.034 174.900 0.040 0.000 1.226 42 G CA 1.454 46.576 45.100 0.038 0.000 0.997 42 G HN 1.661 nan 8.290 nan 0.000 0.551 43 A N -1.360 121.480 122.820 0.034 0.000 2.469 43 A HA 0.508 4.828 4.320 -0.000 0.000 0.245 43 A C 1.389 178.990 177.584 0.029 0.000 1.221 43 A CA 1.362 53.418 52.037 0.031 0.000 0.946 43 A CB 0.436 19.450 19.000 0.023 0.000 1.049 43 A HN 0.471 nan 8.150 nan 0.000 0.529 44 D N -0.034 120.384 120.400 0.030 0.000 2.441 44 D HA 0.357 4.997 4.640 -0.000 0.000 0.210 44 D C 0.627 176.947 176.300 0.033 0.000 1.102 44 D CA 0.682 54.699 54.000 0.027 0.000 0.840 44 D CB 0.809 41.622 40.800 0.023 0.000 0.990 44 D HN 0.375 nan 8.370 nan 0.000 0.505 45 A N 0.747 123.591 122.820 0.040 0.000 2.330 45 A HA 0.523 4.843 4.320 -0.000 0.000 0.329 45 A C -0.154 177.453 177.584 0.039 0.000 1.135 45 A CA -0.635 51.430 52.037 0.046 0.000 0.817 45 A CB 1.896 20.934 19.000 0.064 0.000 1.269 45 A HN -0.074 nan 8.150 nan 0.000 0.469 46 K N 0.767 121.187 120.400 0.034 0.000 2.234 46 K HA 0.509 4.829 4.320 -0.000 0.000 0.282 46 K C -1.433 175.176 176.600 0.015 0.000 1.039 46 K CA -0.393 55.909 56.287 0.025 0.000 0.928 46 K CB 0.699 33.212 32.500 0.021 0.000 1.039 46 K HN 0.512 nan 8.250 nan 0.000 0.470 47 L N 6.771 127.999 121.223 0.007 0.000 2.319 47 L HA 0.463 4.802 4.340 -0.000 0.000 0.281 47 L C -1.322 175.535 176.870 -0.020 0.000 1.005 47 L CA -0.347 54.486 54.840 -0.011 0.000 0.828 47 L CB 1.110 43.157 42.059 -0.019 0.000 1.227 47 L HN 0.638 nan 8.230 nan 0.000 0.415 48 I N 6.374 126.930 120.570 -0.024 0.000 2.339 48 I HA 0.377 4.547 4.170 -0.000 0.000 0.290 48 I C -0.398 175.699 176.117 -0.033 0.000 0.994 48 I CA -0.431 60.854 61.300 -0.024 0.000 1.191 48 I CB 1.388 39.376 38.000 -0.019 0.000 1.343 48 I HN 0.485 nan 8.210 nan 0.000 0.458 49 I N 6.032 126.581 120.570 -0.035 0.000 2.321 49 I HA 0.532 4.702 4.170 -0.000 0.000 0.291 49 I C 0.294 176.392 176.117 -0.031 0.000 0.998 49 I CA -0.258 61.019 61.300 -0.039 0.000 1.227 49 I CB 1.454 39.423 38.000 -0.051 0.000 1.368 49 I HN 0.595 nan 8.210 nan 0.000 0.466 50 A N 4.700 127.500 122.820 -0.032 0.000 2.356 50 A HA 0.830 5.150 4.320 -0.000 0.000 0.323 50 A C -0.549 177.015 177.584 -0.032 0.000 1.119 50 A CA -0.519 51.500 52.037 -0.030 0.000 0.790 50 A CB 1.877 20.861 19.000 -0.026 0.000 1.273 50 A HN 0.569 nan 8.150 nan 0.000 0.452 51 S N -0.217 115.462 115.700 -0.034 0.000 2.572 51 S HA 0.627 5.097 4.470 -0.000 0.000 0.274 51 S C -0.452 174.138 174.600 -0.016 0.000 1.150 51 S CA 0.101 58.283 58.200 -0.031 0.000 0.944 51 S CB 1.235 64.409 63.200 -0.043 0.000 1.071 51 S HN 1.900 nan 8.310 nan 0.000 0.479 52 A N 3.571 126.388 122.820 -0.004 0.000 2.409 52 A HA 0.486 4.806 4.320 -0.000 0.000 0.262 52 A C -0.770 176.847 177.584 0.055 0.000 1.113 52 A CA -0.085 51.962 52.037 0.017 0.000 0.790 52 A CB -0.087 18.911 19.000 -0.004 0.000 1.046 52 A HN 0.903 nan 8.150 nan 0.000 0.496 53 Y N 3.425 123.684 120.300 -0.067 0.000 2.336 53 Y HA 0.445 4.995 4.550 -0.000 0.000 0.335 53 Y C 0.392 176.265 175.900 -0.045 0.000 1.046 53 Y CA -0.676 57.382 58.100 -0.070 0.000 1.198 53 Y CB 0.635 39.051 38.460 -0.074 0.000 1.182 53 Y HN 0.585 nan 8.280 nan 0.000 0.502 54 L N 4.829 125.767 121.223 -0.474 0.000 2.276 54 L HA 0.272 4.612 4.340 -0.000 0.000 0.194 54 L C -0.899 175.588 176.870 -0.639 0.000 1.099 54 L CA -0.489 54.098 54.840 -0.422 0.000 0.800 54 L CB -1.654 40.269 42.059 -0.226 0.000 0.994 54 L HN 0.485 nan 8.230 nan 0.000 0.475 77 A N 3.773 126.718 122.820 0.209 0.000 2.540 77 A HA 0.437 4.757 4.320 -0.000 0.000 0.239 77 A C -1.224 176.469 177.584 0.181 0.000 1.061 77 A CA -0.591 51.564 52.037 0.197 0.000 0.758 77 A CB -0.194 18.895 19.000 0.149 0.000 0.991 77 A HN 0.593 nan 8.150 nan 0.000 0.502 78 P HA -0.170 nan 4.420 nan 0.000 0.221 78 P C 1.347 178.676 177.300 0.048 0.000 1.145 78 P CA 0.813 63.962 63.100 0.082 0.000 0.795 78 P CB 0.056 31.795 31.700 0.065 0.000 0.775 79 I N -2.033 118.533 120.570 -0.008 0.000 2.361 79 I HA -0.276 3.894 4.170 -0.000 0.000 0.251 79 I C 1.626 177.633 176.117 -0.183 0.000 1.133 79 I CA 1.460 62.691 61.300 -0.116 0.000 1.413 79 I CB -0.135 37.757 38.000 -0.182 0.000 1.073 79 I HN -0.043 nan 8.210 nan 0.000 0.424 80 Y N 0.888 121.204 120.300 0.026 0.000 2.352 80 Y HA -0.241 4.309 4.550 -0.000 0.000 0.292 80 Y C 2.560 178.493 175.900 0.056 0.000 1.136 80 Y CA 1.614 59.729 58.100 0.025 0.000 1.227 80 Y CB -0.218 38.241 38.460 -0.001 0.000 0.991 80 Y HN 0.306 nan 8.280 nan 0.000 0.545 81 E N 0.728 121.028 120.200 0.167 0.000 2.072 81 E HA -0.176 4.174 4.350 -0.000 0.000 0.190 81 E C 1.987 178.669 176.600 0.136 0.000 0.982 81 E CA 1.227 57.712 56.400 0.142 0.000 0.803 81 E CB -0.231 29.524 29.700 0.091 0.000 0.755 81 E HN 0.474 nan 8.360 nan 0.000 0.453 82 I N 0.935 121.550 120.570 0.076 0.000 2.226 82 I HA -0.296 3.874 4.170 -0.000 0.000 0.245 82 I C 2.390 178.530 176.117 0.038 0.000 1.100 82 I CA 0.917 62.242 61.300 0.042 0.000 1.374 82 I CB -0.176 37.830 38.000 0.009 0.000 1.057 82 I HN 0.230 nan 8.210 nan 0.000 0.413 83 L N -0.292 120.956 121.223 0.043 0.000 2.046 83 L HA -0.261 4.079 4.340 -0.000 0.000 0.208 83 L C 2.723 179.631 176.870 0.064 0.000 1.077 83 L CA 1.558 56.420 54.840 0.037 0.000 0.747 83 L CB -0.874 41.210 42.059 0.041 0.000 0.896 83 L HN 0.328 nan 8.230 nan 0.000 0.432 84 H N 0.366 119.462 119.070 0.043 0.000 2.319 84 H HA -0.209 4.347 4.556 -0.000 0.000 0.299 84 H C 1.865 177.203 175.328 0.016 0.000 1.092 84 H CA 2.204 58.275 56.048 0.039 0.000 1.302 84 H CB -0.005 29.790 29.762 0.056 0.000 1.373 84 H HN 0.241 nan 8.280 nan 0.000 0.497 85 D N 0.201 120.598 120.400 -0.005 0.000 2.117 85 D HA -0.121 4.519 4.640 -0.000 0.000 0.197 85 D C 2.266 178.505 176.300 -0.101 0.000 0.987 85 D CA 1.343 55.305 54.000 -0.064 0.000 0.829 85 D CB -0.705 40.113 40.800 0.030 0.000 0.961 85 D HN 0.577 nan 8.370 nan 0.000 0.460 86 A N 0.911 123.688 122.820 -0.072 0.000 1.933 86 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 86 A C 2.094 179.595 177.584 -0.139 0.000 1.175 86 A CA 1.771 53.760 52.037 -0.081 0.000 0.628 86 A CB -0.486 18.480 19.000 -0.057 0.000 0.814 86 A HN 0.174 nan 8.150 nan 0.000 0.444 87 K N -0.507 119.785 120.400 -0.180 0.000 2.097 87 K HA -0.160 4.160 4.320 -0.000 0.000 0.206 87 K C 1.849 178.234 176.600 -0.359 0.000 1.049 87 K CA 1.436 57.553 56.287 -0.284 0.000 0.933 87 K CB -0.079 32.284 32.500 -0.229 0.000 0.717 87 K HN 0.418 nan 8.250 nan 0.000 0.442 88 E N 0.356 120.392 120.200 -0.272 0.000 2.077 88 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 88 E C 2.084 178.636 176.600 -0.081 0.000 0.989 88 E CA 1.045 57.353 56.400 -0.153 0.000 0.800 88 E CB -0.106 29.490 29.700 -0.174 0.000 0.746 88 E HN 0.305 nan 8.360 nan 0.000 0.452 89 R N 0.669 121.113 120.500 -0.094 0.000 2.092 89 R HA -0.043 4.297 4.340 -0.000 0.000 0.231 89 R C 2.243 178.510 176.300 -0.055 0.000 1.119 89 R CA 1.190 57.258 56.100 -0.052 0.000 0.970 89 R CB -0.141 30.132 30.300 -0.046 0.000 0.864 89 R HN 0.122 nan 8.270 nan 0.000 0.440 90 A N 0.091 122.842 122.820 -0.115 0.000 1.883 90 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 90 A C 1.793 179.350 177.584 -0.046 0.000 1.186 90 A CA 1.822 53.792 52.037 -0.111 0.000 0.624 90 A CB -0.935 17.952 19.000 -0.188 0.000 0.822 90 A HN 0.583 nan 8.150 nan 0.000 0.444 91 H N -0.110 118.944 119.070 -0.028 0.000 2.290 91 H HA -0.117 4.439 4.556 -0.000 0.000 0.298 91 H C 1.612 176.930 175.328 -0.016 0.000 1.087 91 H CA 1.171 57.206 56.048 -0.021 0.000 1.291 91 H CB -0.039 29.706 29.762 -0.027 0.000 1.369 91 H HN 0.425 nan 8.280 nan 0.000 0.492 92 N N 0.483 119.249 118.700 0.110 0.000 2.588 92 N HA -0.077 4.663 4.740 -0.000 0.000 0.190 92 N C 1.032 176.564 175.510 0.037 0.000 1.094 92 N CA 0.874 53.957 53.050 0.056 0.000 0.921 92 N CB 0.027 38.534 38.487 0.033 0.000 0.959 92 N HN 0.374 nan 8.380 nan 0.000 0.448 93 A N -0.841 122.001 122.820 0.037 0.000 2.465 93 A HA 0.556 4.876 4.320 -0.000 0.000 0.255 93 A C 1.482 179.084 177.584 0.031 0.000 1.274 93 A CA 0.399 52.450 52.037 0.024 0.000 0.920 93 A CB 0.013 19.019 19.000 0.010 0.000 1.033 93 A HN 0.242 nan 8.150 nan 0.000 0.516 94 G N -1.465 107.362 108.800 0.046 0.000 2.194 94 G HA2 0.075 4.035 3.960 -0.000 0.000 0.236 94 G HA3 0.075 4.035 3.960 -0.000 0.000 0.236 94 G C 0.504 175.439 174.900 0.059 0.000 0.987 94 G CA 0.035 45.162 45.100 0.045 0.000 0.635 94 G HN 1.645 nan 8.290 nan 0.000 0.520 95 A N 0.547 123.412 122.820 0.074 0.000 2.444 95 A HA 0.637 4.957 4.320 -0.000 0.000 0.273 95 A C 1.402 179.089 177.584 0.171 0.000 1.136 95 A CA 0.841 52.928 52.037 0.084 0.000 0.799 95 A CB 0.402 19.424 19.000 0.038 0.000 1.081 95 A HN 0.196 nan 8.150 nan 0.000 0.509 96 K N 1.641 122.114 120.400 0.120 0.000 2.099 96 K HA 0.015 4.334 4.320 -0.000 0.000 0.203 96 K C -0.225 176.461 176.600 0.144 0.000 1.047 96 K CA 0.734 57.089 56.287 0.112 0.000 0.963 96 K CB -0.021 32.507 32.500 0.046 0.000 0.759 96 K HN 0.768 nan 8.250 nan 0.000 0.451 97 N N 1.952 120.714 118.700 0.104 0.000 2.589 97 N HA 0.160 4.900 4.740 -0.000 0.000 0.232 97 N C -0.822 174.731 175.510 0.072 0.000 1.015 97 N CA -0.091 53.012 53.050 0.089 0.000 0.931 97 N CB 1.646 40.165 38.487 0.053 0.000 1.150 97 N HN -0.219 nan 8.380 nan 0.000 0.512 98 V N 1.579 121.547 119.914 0.090 0.000 2.656 98 V HA 0.444 4.564 4.120 -0.000 0.000 0.307 98 V C -0.063 176.031 176.094 0.000 0.000 1.051 98 V CA -0.828 61.467 62.300 -0.008 0.000 0.893 98 V CB 2.211 33.926 31.823 -0.179 0.000 0.999 98 V HN 0.611 nan 8.190 nan 0.000 0.426 99 E N 3.054 123.247 120.200 -0.011 0.000 2.367 99 E HA 0.660 5.010 4.350 -0.000 0.000 0.273 99 E C -1.142 175.455 176.600 -0.005 0.000 0.903 99 E CA -0.969 55.434 56.400 0.005 0.000 0.764 99 E CB 2.834 32.545 29.700 0.018 0.000 1.252 99 E HN 0.771 nan 8.360 nan 0.000 0.446 100 E N 1.887 122.097 120.200 0.016 0.000 2.232 100 E HA 0.673 5.023 4.350 -0.000 0.000 0.265 100 E C -0.770 175.847 176.600 0.028 0.000 1.001 100 E CA -1.129 55.283 56.400 0.019 0.000 0.870 100 E CB 1.890 31.621 29.700 0.052 0.000 1.175 100 E HN 0.441 nan 8.360 nan 0.000 0.407 101 R N 1.337 121.844 120.500 0.011 0.000 2.560 101 R HA 0.332 4.672 4.340 -0.000 0.000 0.267 101 R C -2.949 173.335 176.300 -0.025 0.000 1.150 101 R CA -1.407 54.697 56.100 0.006 0.000 0.997 101 R CB 2.065 32.364 30.300 -0.001 0.000 1.250 101 R HN 0.451 nan 8.270 nan 0.000 0.433 102 P HA 0.340 nan 4.420 nan 0.000 0.288 102 P C -0.719 176.560 177.300 -0.034 0.000 1.267 102 P CA -0.532 62.514 63.100 -0.090 0.000 0.815 102 P CB 0.865 32.456 31.700 -0.182 0.000 0.989 103 I N 3.078 123.641 120.570 -0.011 0.000 2.377 103 I HA 0.333 4.503 4.170 -0.000 0.000 0.293 103 I C -0.138 176.007 176.117 0.047 0.000 0.987 103 I CA -0.593 60.713 61.300 0.010 0.000 1.185 103 I CB 1.697 39.700 38.000 0.004 0.000 1.341 103 I HN 0.054 nan 8.210 nan 0.000 0.455 104 V N 5.093 125.035 119.914 0.046 0.000 2.680 104 V HA 0.859 4.979 4.120 -0.000 0.000 0.309 104 V C 0.535 176.660 176.094 0.051 0.000 1.052 104 V CA 0.268 62.615 62.300 0.079 0.000 0.908 104 V CB 1.588 33.455 31.823 0.073 0.000 1.001 104 V HN 1.080 nan 8.190 nan 0.000 0.431 105 G N 3.589 112.421 108.800 0.053 0.000 2.593 105 G HA2 0.127 4.087 3.960 -0.000 0.000 0.237 105 G HA3 0.127 4.087 3.960 -0.000 0.000 0.237 105 G C 0.281 175.187 174.900 0.010 0.000 1.312 105 G CA -0.050 45.066 45.100 0.026 0.000 0.896 105 G HN 1.913 nan 8.290 nan 0.000 0.574 106 A N 1.867 124.689 122.820 0.004 0.000 2.526 106 A HA 0.535 4.855 4.320 -0.000 0.000 0.267 106 A C 0.229 177.812 177.584 -0.002 0.000 1.095 106 A CA 0.589 52.624 52.037 -0.002 0.000 0.775 106 A CB -0.030 18.968 19.000 -0.003 0.000 1.036 106 A HN 0.711 nan 8.150 nan 0.000 0.510 107 P HA -0.190 nan 4.420 nan 0.000 0.215 107 P C 1.546 178.840 177.300 -0.009 0.000 1.157 107 P CA 1.544 64.640 63.100 -0.006 0.000 0.874 107 P CB 0.023 31.716 31.700 -0.011 0.000 0.790 108 V N 0.973 120.881 119.914 -0.010 0.000 2.358 108 V HA -0.186 3.934 4.120 -0.000 0.000 0.246 108 V C 2.343 178.430 176.094 -0.011 0.000 1.047 108 V CA 2.263 64.556 62.300 -0.012 0.000 1.035 108 V CB -1.323 30.492 31.823 -0.012 0.000 0.658 108 V HN 0.035 nan 8.190 nan 0.000 0.452 109 D N 0.340 120.735 120.400 -0.008 0.000 2.144 109 D HA -0.110 4.530 4.640 -0.000 0.000 0.199 109 D C 2.213 178.509 176.300 -0.007 0.000 0.984 109 D CA 1.584 55.580 54.000 -0.007 0.000 0.834 109 D CB -0.253 40.545 40.800 -0.004 0.000 0.955 109 D HN 0.437 nan 8.370 nan 0.000 0.465 110 A N 0.586 123.403 122.820 -0.004 0.000 1.898 110 A HA -0.127 4.193 4.320 -0.000 0.000 0.216 110 A C 2.149 179.728 177.584 -0.009 0.000 1.181 110 A CA 0.896 52.931 52.037 -0.003 0.000 0.620 110 A CB -0.670 18.331 19.000 0.002 0.000 0.819 110 A HN 0.242 nan 8.150 nan 0.000 0.442 111 L N -0.106 121.109 121.223 -0.013 0.000 2.046 111 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 111 L C 2.376 179.232 176.870 -0.023 0.000 1.077 111 L CA 1.764 56.592 54.840 -0.020 0.000 0.747 111 L CB -0.451 41.594 42.059 -0.023 0.000 0.896 111 L HN 0.151 nan 8.230 nan 0.000 0.432 112 V N 0.041 119.943 119.914 -0.021 0.000 2.343 112 V HA -0.300 3.820 4.120 -0.000 0.000 0.247 112 V C 2.391 178.472 176.094 -0.021 0.000 1.051 112 V CA 1.935 64.221 62.300 -0.024 0.000 1.036 112 V CB -0.924 30.888 31.823 -0.019 0.000 0.654 112 V HN 0.611 nan 8.190 nan 0.000 0.451 113 N N 0.049 118.740 118.700 -0.015 0.000 2.120 113 N HA -0.169 4.571 4.740 -0.000 0.000 0.188 113 N C 1.656 177.158 175.510 -0.013 0.000 1.024 113 N CA 1.391 54.434 53.050 -0.012 0.000 0.852 113 N CB -0.239 38.244 38.487 -0.007 0.000 1.003 113 N HN 0.346 nan 8.380 nan 0.000 0.424 114 L N 0.535 121.749 121.223 -0.015 0.000 2.017 114 L HA 0.091 4.431 4.340 -0.000 0.000 0.208 114 L C 2.098 178.956 176.870 -0.021 0.000 1.073 114 L CA 1.990 56.821 54.840 -0.015 0.000 0.745 114 L CB -1.259 40.790 42.059 -0.016 0.000 0.894 114 L HN 0.228 nan 8.230 nan 0.000 0.432 115 A N -0.723 122.079 122.820 -0.029 0.000 1.940 115 A HA -0.220 4.100 4.320 -0.000 0.000 0.219 115 A C 1.953 179.517 177.584 -0.034 0.000 1.176 115 A CA 1.963 53.977 52.037 -0.039 0.000 0.631 115 A CB -0.810 18.159 19.000 -0.052 0.000 0.814 115 A HN 0.560 nan 8.150 nan 0.000 0.446 116 D N -0.800 119.583 120.400 -0.028 0.000 2.123 116 D HA -0.073 4.567 4.640 -0.000 0.000 0.200 116 D C 1.911 178.202 176.300 -0.015 0.000 0.976 116 D CA 1.435 55.422 54.000 -0.023 0.000 0.831 116 D CB -0.356 40.433 40.800 -0.018 0.000 0.974 116 D HN 0.456 nan 8.370 nan 0.000 0.469 117 E N 0.542 120.735 120.200 -0.012 0.000 2.150 117 E HA -0.100 4.250 4.350 -0.000 0.000 0.193 117 E C 1.320 177.916 176.600 -0.006 0.000 0.985 117 E CA 0.883 57.279 56.400 -0.007 0.000 0.814 117 E CB 0.143 29.840 29.700 -0.005 0.000 0.752 117 E HN 0.156 nan 8.360 nan 0.000 0.466 118 E N -0.069 120.125 120.200 -0.009 0.000 2.481 118 E HA 0.066 4.416 4.350 -0.000 0.000 0.198 118 E C -0.390 176.206 176.600 -0.007 0.000 1.027 118 E CA -0.037 56.359 56.400 -0.007 0.000 0.900 118 E CB 0.362 30.057 29.700 -0.009 0.000 0.993 118 E HN 0.147 nan 8.360 nan 0.000 0.482 119 K N 0.459 120.852 120.400 -0.012 0.000 3.148 119 K HA -0.197 4.123 4.320 -0.000 0.000 0.267 119 K C 0.043 176.635 176.600 -0.014 0.000 0.996 119 K CA 0.359 56.639 56.287 -0.012 0.000 0.737 119 K CB -1.624 30.876 32.500 -0.000 0.000 1.308 119 K HN 0.200 nan 8.250 nan 0.000 0.470 120 A N 1.289 124.092 122.820 -0.029 0.000 2.448 120 A HA 0.151 4.471 4.320 -0.000 0.000 0.239 120 A C 1.003 178.559 177.584 -0.047 0.000 1.080 120 A CA 0.681 52.695 52.037 -0.039 0.000 0.779 120 A CB 0.185 19.150 19.000 -0.058 0.000 1.026 120 A HN 0.480 nan 8.150 nan 0.000 0.499 121 D N -1.487 118.888 120.400 -0.041 0.000 2.520 121 D HA 0.321 4.961 4.640 -0.000 0.000 0.223 121 D C -0.362 175.843 176.300 -0.158 0.000 1.186 121 D CA -0.050 53.944 54.000 -0.009 0.000 0.821 121 D CB 0.200 41.106 40.800 0.177 0.000 1.072 121 D HN 0.341 nan 8.370 nan 0.000 0.518 122 L N 0.738 121.797 121.223 -0.273 0.000 2.562 122 L HA 0.471 4.811 4.340 -0.000 0.000 0.266 122 L C -2.164 174.558 176.870 -0.248 0.000 0.949 122 L CA -0.684 53.896 54.840 -0.434 0.000 0.879 122 L CB 1.834 43.339 42.059 -0.923 0.000 1.278 122 L HN -0.027 nan 8.230 nan 0.000 0.404 123 L N 5.536 126.650 121.223 -0.183 0.000 2.317 123 L HA 0.826 5.166 4.340 -0.000 0.000 0.281 123 L C -0.832 175.974 176.870 -0.107 0.000 1.024 123 L CA -1.054 53.715 54.840 -0.119 0.000 0.810 123 L CB 1.960 43.968 42.059 -0.086 0.000 1.240 123 L HN 0.370 nan 8.230 nan 0.000 0.427 124 V N 3.255 123.118 119.914 -0.085 0.000 2.588 124 V HA 0.671 4.791 4.120 -0.000 0.000 0.304 124 V C -0.298 175.767 176.094 -0.047 0.000 1.042 124 V CA -0.673 61.587 62.300 -0.066 0.000 0.877 124 V CB 2.338 34.121 31.823 -0.066 0.000 0.996 124 V HN 0.567 nan 8.190 nan 0.000 0.425 125 V N 0.996 120.888 119.914 -0.037 0.000 3.114 125 V HA 1.017 5.137 4.120 -0.000 0.000 0.308 125 V C 0.153 176.233 176.094 -0.023 0.000 1.168 125 V CA -0.525 61.757 62.300 -0.029 0.000 1.015 125 V CB 1.823 33.630 31.823 -0.027 0.000 1.050 125 V HN 0.991 nan 8.190 nan 0.000 0.433 126 G N 1.075 109.863 108.800 -0.020 0.000 2.395 126 G HA2 0.385 4.345 3.960 -0.000 0.000 0.283 126 G HA3 0.385 4.345 3.960 -0.000 0.000 0.283 126 G C -0.259 174.633 174.900 -0.014 0.000 1.178 126 G CA -0.462 44.628 45.100 -0.016 0.000 0.837 126 G HN 0.894 nan 8.290 nan 0.000 0.518 127 N N -0.331 118.362 118.700 -0.011 0.000 2.453 127 N HA 0.318 5.058 4.740 -0.000 0.000 0.253 127 N C -0.446 175.058 175.510 -0.009 0.000 1.252 127 N CA 0.036 53.080 53.050 -0.009 0.000 0.917 127 N CB 1.459 39.942 38.487 -0.007 0.000 1.117 127 N HN 0.413 nan 8.380 nan 0.000 0.442 128 V N 0.100 120.008 119.914 -0.009 0.000 3.225 128 V HA 0.839 4.959 4.120 -0.000 0.000 0.293 128 V C -0.539 175.549 176.094 -0.009 0.000 1.405 128 V CA 0.190 62.485 62.300 -0.009 0.000 1.038 128 V CB 1.494 33.311 31.823 -0.011 0.000 1.123 128 V HN 0.913 nan 8.190 nan 0.000 0.447 129 G N 2.590 111.385 108.800 -0.008 0.000 2.451 129 G HA2 0.545 4.505 3.960 -0.000 0.000 0.292 129 G HA3 0.545 4.505 3.960 -0.000 0.000 0.292 129 G C -2.244 172.651 174.900 -0.007 0.000 1.427 129 G CA -0.680 44.416 45.100 -0.008 0.000 0.792 129 G HN 0.904 nan 8.290 nan 0.000 0.498 130 L N 0.455 121.674 121.223 -0.007 0.000 2.344 130 L HA 0.511 4.851 4.340 -0.000 0.000 0.272 130 L C 1.358 178.224 176.870 -0.006 0.000 1.035 130 L CA -0.651 54.184 54.840 -0.007 0.000 0.807 130 L CB 2.190 44.244 42.059 -0.007 0.000 1.237 130 L HN 0.699 nan 8.230 nan 0.000 0.442 131 S N -2.268 113.428 115.700 -0.005 0.000 2.557 131 S HA 0.066 4.536 4.470 -0.000 0.000 0.223 131 S C 0.614 175.212 174.600 -0.004 0.000 0.969 131 S CA -0.291 57.906 58.200 -0.004 0.000 0.927 131 S CB -0.435 62.763 63.200 -0.004 0.000 0.806 131 S HN 0.764 nan 8.310 nan 0.000 0.489 132 T N -0.420 114.131 114.554 -0.005 0.000 2.816 132 T HA 0.516 4.866 4.350 -0.000 0.000 0.282 132 T C 1.447 176.145 174.700 -0.004 0.000 0.993 132 T CA -0.792 61.305 62.100 -0.004 0.000 0.994 132 T CB 0.261 69.126 68.868 -0.005 0.000 1.025 132 T HN 0.085 nan 8.240 nan 0.000 0.529 133 I N 0.954 121.522 120.570 -0.004 0.000 2.127 133 I HA -0.199 3.971 4.170 -0.000 0.000 0.241 133 I C 3.068 179.183 176.117 -0.004 0.000 1.075 133 I CA 1.893 63.191 61.300 -0.003 0.000 1.334 133 I CB -1.003 36.995 38.000 -0.003 0.000 1.040 133 I HN 0.874 nan 8.210 nan 0.000 0.405 134 A N 1.053 123.870 122.820 -0.004 0.000 1.883 134 A HA -0.153 4.166 4.320 -0.000 0.000 0.217 134 A C 2.463 180.044 177.584 -0.005 0.000 1.186 134 A CA 2.010 54.044 52.037 -0.004 0.000 0.624 134 A CB -1.556 17.442 19.000 -0.005 0.000 0.822 134 A HN 0.484 nan 8.150 nan 0.000 0.444 135 G N -0.694 108.103 108.800 -0.005 0.000 2.469 135 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.219 135 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.219 135 G C 1.737 176.634 174.900 -0.005 0.000 1.150 135 G CA 1.008 46.105 45.100 -0.006 0.000 0.763 135 G HN 0.424 nan 8.290 nan 0.000 0.561 136 R N -0.313 120.185 120.500 -0.004 0.000 2.093 136 R HA 0.223 4.563 4.340 -0.000 0.000 0.224 136 R C 2.562 178.860 176.300 -0.003 0.000 1.101 136 R CA 0.165 56.263 56.100 -0.004 0.000 0.979 136 R CB -0.978 29.320 30.300 -0.003 0.000 0.877 136 R HN 0.376 nan 8.270 nan 0.000 0.441 137 L N 0.861 122.082 121.223 -0.003 0.000 2.083 137 L HA -0.077 4.263 4.340 -0.000 0.000 0.209 137 L C 1.798 178.666 176.870 -0.003 0.000 1.083 137 L CA 1.213 56.051 54.840 -0.003 0.000 0.752 137 L CB -0.092 41.966 42.059 -0.003 0.000 0.899 137 L HN 0.150 nan 8.230 nan 0.000 0.433 138 L N -0.830 120.390 121.223 -0.004 0.000 2.591 138 L HA 0.116 4.456 4.340 -0.000 0.000 0.228 138 L C 1.338 178.205 176.870 -0.004 0.000 1.133 138 L CA -0.227 54.611 54.840 -0.004 0.000 0.880 138 L CB -0.625 41.431 42.059 -0.005 0.000 1.033 138 L HN 0.170 nan 8.230 nan 0.000 0.450 139 G N -0.046 108.751 108.800 -0.004 0.000 2.588 139 G HA2 0.296 4.256 3.960 -0.000 0.000 0.278 139 G HA3 0.296 4.256 3.960 -0.000 0.000 0.278 139 G C -0.044 174.854 174.900 -0.003 0.000 1.307 139 G CA -0.144 44.954 45.100 -0.004 0.000 1.016 139 G HN 0.234 nan 8.290 nan 0.000 0.503 140 S N -1.622 114.076 115.700 -0.003 0.000 2.608 140 S HA 0.377 4.847 4.470 -0.000 0.000 0.291 140 S C 1.055 175.654 174.600 -0.001 0.000 1.146 140 S CA -0.592 57.607 58.200 -0.002 0.000 1.043 140 S CB 1.822 65.021 63.200 -0.002 0.000 1.037 140 S HN 0.311 nan 8.310 nan 0.000 0.520 141 V N 2.280 122.193 119.914 -0.000 0.000 2.358 141 V HA -0.021 4.099 4.120 -0.000 0.000 0.246 141 V C -0.492 175.603 176.094 0.001 0.000 1.047 141 V CA 1.479 63.780 62.300 0.001 0.000 1.035 141 V CB -1.629 30.195 31.823 0.001 0.000 0.658 141 V HN 0.799 nan 8.190 nan 0.000 0.452 142 P HA -0.176 nan 4.420 nan 0.000 0.218 142 P C 1.533 178.833 177.300 0.000 0.000 1.148 142 P CA 2.190 65.291 63.100 0.002 0.000 0.822 142 P CB -0.009 31.692 31.700 0.003 0.000 0.784 143 A N -0.321 122.498 122.820 -0.001 0.000 1.968 143 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 143 A C 2.287 179.870 177.584 -0.002 0.000 1.169 143 A CA 1.758 53.793 52.037 -0.003 0.000 0.638 143 A CB -1.591 17.406 19.000 -0.004 0.000 0.812 143 A HN 0.155 nan 8.150 nan 0.000 0.446 144 N N -0.027 118.672 118.700 -0.001 0.000 2.106 144 N HA -0.124 4.616 4.740 -0.000 0.000 0.188 144 N C 1.504 177.013 175.510 -0.000 0.000 1.029 144 N CA 1.683 54.733 53.050 -0.001 0.000 0.848 144 N CB -0.246 38.241 38.487 -0.001 0.000 1.007 144 N HN 0.148 nan 8.380 nan 0.000 0.423 145 V N -0.243 119.672 119.914 0.001 0.000 2.295 145 V HA -0.210 3.910 4.120 -0.000 0.000 0.246 145 V C 2.405 178.500 176.094 0.001 0.000 1.049 145 V CA 1.921 64.222 62.300 0.001 0.000 1.024 145 V CB -0.985 30.840 31.823 0.003 0.000 0.648 145 V HN 0.425 nan 8.190 nan 0.000 0.447 146 S N -0.451 115.250 115.700 0.001 0.000 2.374 146 S HA -0.311 4.159 4.470 -0.000 0.000 0.227 146 S C 2.235 176.835 174.600 0.000 0.000 1.037 146 S CA 2.300 60.500 58.200 0.001 0.000 1.024 146 S CB -0.309 62.891 63.200 -0.000 0.000 0.861 146 S HN 0.567 nan 8.310 nan 0.000 0.456 147 R N 0.052 120.551 120.500 -0.001 0.000 2.075 147 R HA 0.090 4.430 4.340 -0.000 0.000 0.226 147 R C 2.713 179.012 176.300 -0.000 0.000 1.114 147 R CA 0.641 56.741 56.100 -0.001 0.000 0.972 147 R CB -0.168 30.131 30.300 -0.002 0.000 0.869 147 R HN 0.322 nan 8.270 nan 0.000 0.437 148 R N 0.124 120.624 120.500 -0.000 0.000 2.103 148 R HA -0.124 4.216 4.340 -0.000 0.000 0.234 148 R C 1.802 178.102 176.300 0.001 0.000 1.132 148 R CA 1.771 57.871 56.100 0.000 0.000 0.925 148 R CB -0.540 29.760 30.300 0.001 0.000 0.842 148 R HN 0.214 nan 8.270 nan 0.000 0.430 149 A N 1.012 123.833 122.820 0.001 0.000 2.327 149 A HA 0.075 4.395 4.320 -0.000 0.000 0.228 149 A C 0.052 177.638 177.584 0.002 0.000 1.275 149 A CA -0.147 51.892 52.037 0.002 0.000 0.875 149 A CB -0.156 18.846 19.000 0.003 0.000 0.925 149 A HN 0.300 nan 8.150 nan 0.000 0.493 150 K N -0.936 119.465 120.400 0.002 0.000 3.356 150 K HA -0.159 4.161 4.320 -0.000 0.000 0.270 150 K C -0.370 176.232 176.600 0.002 0.000 0.901 150 K CA 0.887 57.175 56.287 0.001 0.000 0.688 150 K CB -1.642 30.858 32.500 0.001 0.000 1.460 150 K HN 0.424 nan 8.250 nan 0.000 0.458 151 V N 0.075 119.991 119.914 0.003 0.000 3.078 151 V HA 0.338 4.458 4.120 -0.000 0.000 0.311 151 V C -0.963 175.134 176.094 0.005 0.000 1.138 151 V CA -1.021 61.282 62.300 0.005 0.000 1.007 151 V CB 2.221 34.047 31.823 0.006 0.000 1.045 151 V HN 0.216 nan 8.190 nan 0.000 0.432 152 D N 2.185 122.589 120.400 0.007 0.000 2.304 152 D HA 0.518 5.158 4.640 -0.000 0.000 0.247 152 D C -0.580 175.726 176.300 0.010 0.000 1.089 152 D CA 0.245 54.249 54.000 0.007 0.000 0.910 152 D CB 1.820 42.626 40.800 0.010 0.000 1.199 152 D HN 0.342 nan 8.370 nan 0.000 0.426 153 V N 2.398 122.317 119.914 0.008 0.000 2.604 153 V HA 0.405 4.525 4.120 -0.000 0.000 0.305 153 V C -0.629 175.473 176.094 0.014 0.000 1.043 153 V CA -0.887 61.419 62.300 0.011 0.000 0.888 153 V CB 1.872 33.700 31.823 0.008 0.000 0.995 153 V HN 0.300 nan 8.190 nan 0.000 0.429 154 L N 6.397 127.634 121.223 0.024 0.000 2.349 154 L HA 0.661 5.001 4.340 -0.000 0.000 0.278 154 L C -0.754 176.140 176.870 0.039 0.000 0.996 154 L CA 0.065 54.925 54.840 0.034 0.000 0.825 154 L CB 1.387 43.481 42.059 0.058 0.000 1.243 154 L HN 0.556 nan 8.230 nan 0.000 0.412 155 I N 5.887 126.480 120.570 0.038 0.000 2.321 155 I HA 0.350 4.520 4.170 -0.000 0.000 0.291 155 I C -0.550 175.612 176.117 0.076 0.000 0.998 155 I CA -0.851 60.476 61.300 0.045 0.000 1.227 155 I CB 1.670 39.690 38.000 0.034 0.000 1.368 155 I HN 0.260 nan 8.210 nan 0.000 0.466 156 V N 6.537 126.496 119.914 0.076 0.000 2.364 156 V HA 0.141 4.261 4.120 -0.000 0.000 0.272 156 V C 0.499 176.641 176.094 0.080 0.000 1.036 156 V CA -0.686 61.672 62.300 0.097 0.000 0.880 156 V CB 0.574 32.425 31.823 0.047 0.000 0.991 156 V HN 0.681 nan 8.190 nan 0.000 0.460 157 H N 3.310 122.403 119.070 0.038 0.000 2.730 157 H HA 0.388 4.944 4.556 -0.000 0.000 0.376 157 H C 0.030 175.374 175.328 0.026 0.000 1.299 157 H CA 0.134 56.198 56.048 0.027 0.000 1.447 157 H CB 1.075 30.852 29.762 0.025 0.000 1.493 157 H HN 0.622 nan 8.280 nan 0.000 0.619 158 T N -1.935 112.567 114.554 -0.087 0.000 2.910 158 T HA 0.366 4.716 4.350 -0.000 0.000 0.287 158 T C 0.377 175.051 174.700 -0.044 0.000 1.050 158 T CA -0.278 61.735 62.100 -0.144 0.000 1.011 158 T CB 0.941 69.783 68.868 -0.044 0.000 1.195 158 T HN 0.900 nan 8.240 nan 0.000 0.540 159 T N 0.000 114.528 114.554 -0.043 0.000 3.816 159 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 159 T CA 0.000 62.113 62.100 0.021 0.000 1.349 159 T CB 0.000 68.871 68.868 0.004 0.000 0.612 159 T HN 0.000 nan 8.240 nan 0.000 0.658