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 1kl4_1_C DATA FIRST_RESID 16 DATA SEQUENCE GITGTWYNQL GSTFIVTAGA DGALTGTYIG ARGNAESRYV LTGRYDSAPA DATA SEQUENCE TDGSGTALGW TVAWKNNYRN AHSATTWSGQ YVGGAEARIN TQWLLTSGTT DATA SEQUENCE EANAWKSTLV GHDTFTKVK 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 16 G HA2 0.000 nan 3.960 nan 0.000 0.244 16 G HA3 0.000 2.549 3.960 -2.352 0.000 0.244 16 G C 0.000 174.787 174.900 -0.188 0.000 0.946 16 G CA 0.000 45.051 45.100 -0.082 0.000 0.502 17 I N 1.857 122.170 120.570 -0.430 0.000 2.500 17 I HA 0.021 2.780 4.170 -2.352 0.000 0.252 17 I C 1.238 177.358 176.117 0.005 0.000 1.142 17 I CA 0.862 61.999 61.300 -0.270 0.000 1.451 17 I CB -0.123 37.535 38.000 -0.570 0.000 1.093 17 I HN -0.030 nan 8.210 nan 0.000 0.430 18 T N 1.795 116.280 114.554 -0.114 0.000 2.902 18 T HA 0.401 3.340 4.350 -2.352 0.000 0.301 18 T C 0.359 175.004 174.700 -0.093 0.000 1.012 18 T CA 0.839 62.882 62.100 -0.096 0.000 1.151 18 T CB 0.613 69.415 68.868 -0.110 0.000 0.946 18 T HN 0.677 nan 8.240 nan 0.000 0.542 19 G N 2.793 111.514 108.800 -0.132 0.000 2.278 19 G HA2 0.195 2.743 3.960 -2.352 0.000 0.265 19 G HA3 0.195 2.743 3.960 -2.352 0.000 0.265 19 G C -0.876 173.790 174.900 -0.391 0.000 1.329 19 G CA -0.871 44.072 45.100 -0.261 0.000 1.017 19 G HN 0.701 nan 8.290 nan 0.000 0.472 20 T N 0.498 114.701 114.554 -0.584 0.000 2.794 20 T HA 0.626 3.564 4.350 -2.352 0.000 0.280 20 T C -1.225 172.810 174.700 -1.108 0.000 0.987 20 T CA 0.188 61.853 62.100 -0.726 0.000 0.993 20 T CB 1.152 69.683 68.868 -0.562 0.000 0.939 20 T HN 0.476 nan 8.240 nan 0.000 0.449 21 W N 1.791 122.439 121.300 -1.088 0.000 2.915 21 W HA 0.614 3.860 4.660 -2.356 0.000 0.337 21 W C -1.227 174.847 176.519 -0.742 0.000 1.102 21 W CA -0.907 55.919 57.345 -0.866 0.000 1.224 21 W CB 1.320 30.088 29.460 -1.153 0.000 1.416 21 W HN 0.597 nan 8.180 nan 0.000 0.503 22 Y N 2.873 123.328 120.300 0.259 0.000 2.446 22 Y HA 0.332 3.469 4.550 -2.355 0.000 0.345 22 Y C 0.567 176.678 175.900 0.352 0.000 0.984 22 Y CA -1.141 57.112 58.100 0.256 0.000 1.058 22 Y CB 1.373 39.889 38.460 0.094 0.000 1.220 22 Y HN 0.431 nan 8.280 nan 0.000 0.455 23 N N 0.407 119.332 118.700 0.375 0.000 2.643 23 N HA 0.153 3.482 4.740 -2.352 0.000 0.305 23 N C 0.273 175.840 175.510 0.095 0.000 1.283 23 N CA -0.621 52.460 53.050 0.050 0.000 0.946 23 N CB 0.504 38.828 38.487 -0.270 0.000 1.149 23 N HN 0.686 nan 8.380 nan 0.000 0.600 24 Q N -0.769 119.049 119.800 0.031 0.000 2.297 24 Q HA 0.146 3.075 4.340 -2.352 0.000 0.204 24 Q C 0.909 176.938 176.000 0.049 0.000 0.962 24 Q CA 0.870 56.699 55.803 0.044 0.000 0.879 24 Q CB 0.028 28.785 28.738 0.032 0.000 0.947 24 Q HN 0.523 nan 8.270 nan 0.000 0.462 25 L N -0.593 120.666 121.223 0.059 0.000 2.700 25 L HA 0.274 3.202 4.340 -2.352 0.000 0.234 25 L C 0.888 177.806 176.870 0.079 0.000 1.156 25 L CA 0.328 55.205 54.840 0.062 0.000 0.946 25 L CB 0.354 42.450 42.059 0.061 0.000 1.216 25 L HN 0.370 nan 8.230 nan 0.000 0.493 26 G N -0.813 108.046 108.800 0.099 0.000 2.195 26 G HA2 -0.234 2.315 3.960 -2.352 0.000 0.224 26 G HA3 -0.234 2.315 3.960 -2.352 0.000 0.224 26 G C 0.301 175.285 174.900 0.139 0.000 0.990 26 G CA 0.050 45.211 45.100 0.102 0.000 0.639 26 G HN 0.290 nan 8.290 nan 0.000 0.514 27 S N 0.448 116.250 115.700 0.170 0.000 2.617 27 S HA 0.720 3.779 4.470 -2.352 0.000 0.269 27 S C 0.166 174.849 174.600 0.137 0.000 1.292 27 S CA 0.419 58.704 58.200 0.141 0.000 1.010 27 S CB 1.653 64.971 63.200 0.196 0.000 0.944 27 S HN 0.468 nan 8.310 nan 0.000 0.536 28 T N 2.619 117.152 114.554 -0.036 0.000 2.893 28 T HA 0.627 3.566 4.350 -2.352 0.000 0.293 28 T C -1.091 173.455 174.700 -0.256 0.000 1.027 28 T CA -0.534 61.491 62.100 -0.125 0.000 0.988 28 T CB 0.731 69.558 68.868 -0.069 0.000 1.043 28 T HN 0.508 nan 8.240 nan 0.000 0.461 29 F N 1.308 121.011 119.950 -0.412 0.000 2.569 29 F HA 0.853 3.971 4.527 -2.348 0.000 0.312 29 F C -1.705 173.902 175.800 -0.322 0.000 1.109 29 F CA -1.446 56.298 58.000 -0.425 0.000 0.919 29 F CB 0.742 39.405 39.000 -0.563 0.000 1.211 29 F HN 0.381 nan 8.300 nan 0.000 0.446 30 I N 4.834 125.302 120.570 -0.170 0.000 2.377 30 I HA 0.669 3.428 4.170 -2.352 0.000 0.293 30 I C -0.846 175.207 176.117 -0.106 0.000 0.987 30 I CA -1.164 60.004 61.300 -0.221 0.000 1.185 30 I CB 1.849 39.753 38.000 -0.159 0.000 1.341 30 I HN 0.702 nan 8.210 nan 0.000 0.455 31 V N 4.944 124.780 119.914 -0.131 0.000 2.925 31 V HA 0.590 3.299 4.120 -2.352 0.000 0.311 31 V C -0.734 175.294 176.094 -0.110 0.000 1.104 31 V CA -0.061 62.181 62.300 -0.096 0.000 0.954 31 V CB 2.718 34.497 31.823 -0.074 0.000 1.022 31 V HN 0.771 nan 8.190 nan 0.000 0.427 32 T N 5.116 119.607 114.554 -0.105 0.000 2.792 32 T HA 0.705 3.643 4.350 -2.352 0.000 0.280 32 T C -0.315 174.316 174.700 -0.115 0.000 0.990 32 T CA 0.069 62.110 62.100 -0.098 0.000 0.960 32 T CB 1.411 70.241 68.868 -0.064 0.000 0.939 32 T HN 1.102 nan 8.240 nan 0.000 0.439 33 A N 2.901 125.624 122.820 -0.162 0.000 2.294 33 A HA 0.709 3.618 4.320 -2.352 0.000 0.316 33 A C 0.790 178.378 177.584 0.006 0.000 1.359 33 A CA -0.620 51.282 52.037 -0.226 0.000 0.956 33 A CB 0.002 18.642 19.000 -0.601 0.000 1.155 33 A HN 0.923 nan 8.150 nan 0.000 0.544 34 G N 0.529 109.407 108.800 0.131 0.000 2.507 34 G HA2 0.470 3.018 3.960 -2.352 0.000 0.271 34 G HA3 0.470 3.018 3.960 -2.352 0.000 0.271 34 G C 1.040 176.045 174.900 0.176 0.000 1.189 34 G CA 0.076 45.246 45.100 0.118 0.000 0.859 34 G HN 1.241 nan 8.290 nan 0.000 0.542 35 A N 0.473 123.350 122.820 0.094 0.000 2.125 35 A HA -0.036 2.872 4.320 -2.352 0.000 0.219 35 A C 1.738 179.336 177.584 0.023 0.000 1.156 35 A CA 1.879 53.959 52.037 0.073 0.000 0.671 35 A CB -0.174 18.848 19.000 0.038 0.000 0.794 35 A HN 0.633 nan 8.150 nan 0.000 0.459 36 D N -2.318 118.092 120.400 0.017 0.000 2.328 36 D HA 0.286 3.515 4.640 -2.352 0.000 0.221 36 D C 1.117 177.373 176.300 -0.073 0.000 1.072 36 D CA 0.765 54.751 54.000 -0.023 0.000 0.850 36 D CB -0.514 40.283 40.800 -0.004 0.000 0.922 36 D HN 0.681 nan 8.370 nan 0.000 0.516 37 G N -0.472 108.250 108.800 -0.130 0.000 2.175 37 G HA2 -0.151 2.398 3.960 -2.352 0.000 0.244 37 G HA3 -0.151 2.398 3.960 -2.352 0.000 0.244 37 G C 0.469 175.376 174.900 0.011 0.000 0.982 37 G CA 0.023 44.929 45.100 -0.324 0.000 0.641 37 G HN 0.806 nan 8.290 nan 0.000 0.527 38 A N 0.321 123.223 122.820 0.137 0.000 2.388 38 A HA 0.745 3.653 4.320 -2.352 0.000 0.257 38 A C 0.249 177.952 177.584 0.198 0.000 1.095 38 A CA 0.074 52.198 52.037 0.145 0.000 0.791 38 A CB 0.454 19.501 19.000 0.079 0.000 1.029 38 A HN 0.831 nan 8.150 nan 0.000 0.489 39 L N 2.415 123.716 121.223 0.131 0.000 2.313 39 L HA 0.632 3.561 4.340 -2.352 0.000 0.283 39 L C 0.200 177.062 176.870 -0.013 0.000 1.013 39 L CA -0.398 54.456 54.840 0.024 0.000 0.816 39 L CB 2.168 44.221 42.059 -0.010 0.000 1.236 39 L HN 0.914 nan 8.230 nan 0.000 0.419 40 T N -0.457 114.069 114.554 -0.047 0.000 2.909 40 T HA 0.921 3.860 4.350 -2.352 0.000 0.299 40 T C -0.270 174.389 174.700 -0.069 0.000 1.073 40 T CA -0.277 61.796 62.100 -0.044 0.000 0.999 40 T CB 2.561 71.417 68.868 -0.019 0.000 1.098 40 T HN 0.896 nan 8.240 nan 0.000 0.477 41 G N 1.203 109.965 108.800 -0.063 0.000 2.392 41 G HA2 0.576 3.124 3.960 -2.352 0.000 0.260 41 G HA3 0.576 3.124 3.960 -2.352 0.000 0.260 41 G C -1.213 173.675 174.900 -0.019 0.000 1.226 41 G CA -0.193 44.877 45.100 -0.050 0.000 0.913 41 G HN 1.310 nan 8.290 nan 0.000 0.483 42 T N -1.530 113.028 114.554 0.006 0.000 2.912 42 T HA 0.608 3.547 4.350 -2.352 0.000 0.299 42 T C -1.692 173.082 174.700 0.124 0.000 1.052 42 T CA -0.422 61.718 62.100 0.066 0.000 0.996 42 T CB 2.442 71.344 68.868 0.056 0.000 1.070 42 T HN 0.719 nan 8.240 nan 0.000 0.465 43 Y N 1.716 122.065 120.300 0.080 0.000 2.335 43 Y HA 0.682 3.843 4.550 -2.316 0.000 0.338 43 Y C -1.106 174.964 175.900 0.284 0.000 0.977 43 Y CA -1.311 56.886 58.100 0.163 0.000 1.114 43 Y CB 0.831 39.367 38.460 0.126 0.000 1.182 43 Y HN 0.614 nan 8.280 nan 0.000 0.463 44 I N 5.651 126.292 120.570 0.118 0.000 2.382 44 I HA 0.453 3.211 4.170 -2.352 0.000 0.286 44 I C 0.611 176.852 176.117 0.208 0.000 1.002 44 I CA -0.461 60.962 61.300 0.205 0.000 1.135 44 I CB 1.675 39.725 38.000 0.084 0.000 1.288 44 I HN 0.769 nan 8.210 nan 0.000 0.448 45 G N 3.409 112.442 108.800 0.387 0.000 2.636 45 G HA2 0.359 2.908 3.960 -2.352 0.000 0.246 45 G HA3 0.359 2.908 3.960 -2.352 0.000 0.246 45 G C 1.105 176.110 174.900 0.175 0.000 1.216 45 G CA 0.051 45.340 45.100 0.314 0.000 0.854 45 G HN 0.868 nan 8.290 nan 0.000 0.572 46 A N 0.889 123.793 122.820 0.139 0.000 1.985 46 A HA -0.235 2.673 4.320 -2.352 0.000 0.223 46 A C 2.365 179.991 177.584 0.070 0.000 1.189 46 A CA 2.139 54.232 52.037 0.093 0.000 0.658 46 A CB -0.456 18.585 19.000 0.070 0.000 0.820 46 A HN 0.686 nan 8.150 nan 0.000 0.464 47 R N -1.548 118.992 120.500 0.067 0.000 2.193 47 R HA -0.037 2.891 4.340 -2.352 0.000 0.229 47 R C 1.643 177.965 176.300 0.035 0.000 1.110 47 R CA 0.970 57.095 56.100 0.043 0.000 0.988 47 R CB -0.464 29.858 30.300 0.036 0.000 0.871 47 R HN 0.859 nan 8.270 nan 0.000 0.458 48 G N 0.457 109.289 108.800 0.052 0.000 2.196 48 G HA2 -0.367 2.182 3.960 -2.352 0.000 0.268 48 G HA3 -0.367 2.182 3.960 -2.352 0.000 0.268 48 G C 0.005 174.911 174.900 0.011 0.000 0.975 48 G CA 0.631 45.754 45.100 0.038 0.000 0.648 48 G HN 0.427 nan 8.290 nan 0.000 0.538 49 N N 0.096 118.793 118.700 -0.004 0.000 2.453 49 N HA 0.555 3.884 4.740 -2.352 0.000 0.253 49 N C 1.577 177.033 175.510 -0.090 0.000 1.252 49 N CA 0.821 53.840 53.050 -0.053 0.000 0.917 49 N CB 0.727 39.178 38.487 -0.060 0.000 1.117 49 N HN 0.455 nan 8.380 nan 0.000 0.442 50 A N 2.406 125.138 122.820 -0.147 0.000 2.019 50 A HA -0.153 2.756 4.320 -2.352 0.000 0.219 50 A C 1.435 178.832 177.584 -0.311 0.000 1.164 50 A CA 1.434 53.363 52.037 -0.180 0.000 0.644 50 A CB -0.535 18.355 19.000 -0.184 0.000 0.805 50 A HN 0.874 nan 8.150 nan 0.000 0.449 51 E N 0.035 119.972 120.200 -0.439 0.000 2.418 51 E HA -0.016 2.923 4.350 -2.352 0.000 0.197 51 E C 1.038 177.534 176.600 -0.173 0.000 1.026 51 E CA 0.832 56.963 56.400 -0.449 0.000 0.862 51 E CB -0.056 29.432 29.700 -0.354 0.000 0.799 51 E HN 0.473 nan 8.360 nan 0.000 0.518 52 S N 0.389 116.037 115.700 -0.087 0.000 2.572 52 S HA 0.152 3.211 4.470 -2.352 0.000 0.228 52 S C 0.205 174.866 174.600 0.102 0.000 0.963 52 S CA -0.226 58.033 58.200 0.098 0.000 0.939 52 S CB 0.227 63.509 63.200 0.138 0.000 0.804 52 S HN 0.113 nan 8.310 nan 0.000 0.480 53 R N 0.965 121.380 120.500 -0.142 0.000 2.346 53 R HA 0.558 3.487 4.340 -2.352 0.000 0.311 53 R C -1.470 174.662 176.300 -0.280 0.000 0.983 53 R CA -0.286 55.786 56.100 -0.046 0.000 0.880 53 R CB 0.981 31.274 30.300 -0.011 0.000 1.100 53 R HN 0.216 nan 8.270 nan 0.000 0.453 54 Y N 0.016 120.430 120.300 0.190 0.000 2.545 54 Y HA 0.308 3.533 4.550 -2.209 0.000 0.348 54 Y C 0.038 175.968 175.900 0.050 0.000 1.002 54 Y CA -1.122 57.047 58.100 0.115 0.000 1.039 54 Y CB 1.592 40.098 38.460 0.076 0.000 1.271 54 Y HN 0.162 nan 8.280 nan 0.000 0.467 55 V N 3.879 123.887 119.914 0.156 0.000 2.583 55 V HA 0.303 3.011 4.120 -2.352 0.000 0.287 55 V C -0.358 175.746 176.094 0.017 0.000 1.051 55 V CA -0.416 61.923 62.300 0.066 0.000 1.010 55 V CB 0.738 32.583 31.823 0.036 0.000 0.988 55 V HN 0.555 nan 8.190 nan 0.000 0.478 56 L N 3.025 124.249 121.223 0.000 0.000 2.362 56 L HA 0.992 3.921 4.340 -2.352 0.000 0.271 56 L C -0.440 176.418 176.870 -0.021 0.000 1.002 56 L CA -0.060 54.763 54.840 -0.027 0.000 0.818 56 L CB 2.232 44.219 42.059 -0.120 0.000 1.298 56 L HN 0.585 nan 8.230 nan 0.000 0.420 57 T N 1.360 115.931 114.554 0.028 0.000 2.933 57 T HA 0.904 3.843 4.350 -2.352 0.000 0.305 57 T C -0.473 174.292 174.700 0.109 0.000 1.092 57 T CA 0.180 62.303 62.100 0.039 0.000 1.008 57 T CB 1.328 70.214 68.868 0.030 0.000 1.102 57 T HN 1.337 nan 8.240 nan 0.000 0.469 58 G N 2.765 111.630 108.800 0.108 0.000 2.650 58 G HA2 0.718 3.267 3.960 -2.352 0.000 0.310 58 G HA3 0.718 3.267 3.960 -2.352 0.000 0.310 58 G C -1.949 173.037 174.900 0.143 0.000 1.270 58 G CA -0.768 44.430 45.100 0.162 0.000 0.810 58 G HN 0.714 nan 8.290 nan 0.000 0.493 59 R N -1.040 119.566 120.500 0.175 0.000 2.740 59 R HA 0.584 3.513 4.340 -2.352 0.000 0.273 59 R C -1.707 174.743 176.300 0.251 0.000 0.998 59 R CA -0.641 55.560 56.100 0.167 0.000 0.900 59 R CB 1.802 32.151 30.300 0.081 0.000 1.223 59 R HN 0.879 nan 8.270 nan 0.000 0.466 60 Y N -2.077 118.244 120.300 0.036 0.000 2.588 60 Y HA 0.425 3.563 4.550 -2.352 0.000 0.343 60 Y C -0.828 175.088 175.900 0.027 0.000 1.065 60 Y CA -1.658 56.464 58.100 0.037 0.000 1.038 60 Y CB 1.097 39.569 38.460 0.020 0.000 1.297 60 Y HN 0.430 nan 8.280 nan 0.000 0.467 61 D N 1.590 121.948 120.400 -0.069 0.000 2.359 61 D HA 0.121 3.350 4.640 -2.352 0.000 0.250 61 D C 0.723 176.870 176.300 -0.256 0.000 1.264 61 D CA 0.539 54.449 54.000 -0.150 0.000 0.911 61 D CB 0.779 41.590 40.800 0.018 0.000 1.056 61 D HN 0.680 nan 8.370 nan 0.000 0.499 62 S N 2.341 117.747 115.700 -0.491 0.000 2.555 62 S HA 0.099 3.158 4.470 -2.352 0.000 0.230 62 S C 0.964 175.514 174.600 -0.082 0.000 0.978 62 S CA 0.041 58.021 58.200 -0.367 0.000 0.934 62 S CB 0.252 63.216 63.200 -0.393 0.000 0.766 62 S HN 0.467 nan 8.310 nan 0.000 0.533 63 A N 2.443 125.231 122.820 -0.054 0.000 3.317 63 A HA 0.556 3.465 4.320 -2.352 0.000 0.307 63 A C -2.549 175.049 177.584 0.023 0.000 1.003 63 A CA -1.324 50.712 52.037 -0.002 0.000 0.882 63 A CB 0.395 19.386 19.000 -0.015 0.000 1.136 63 A HN 0.344 nan 8.150 nan 0.000 0.488 64 P HA 0.403 nan 4.420 nan 0.000 0.272 64 P C 0.320 177.658 177.300 0.063 0.000 1.240 64 P CA -0.002 63.143 63.100 0.074 0.000 0.791 64 P CB 0.876 32.650 31.700 0.123 0.000 0.978 65 A N 1.317 124.172 122.820 0.059 0.000 2.483 65 A HA 0.303 3.212 4.320 -2.352 0.000 0.238 65 A C 1.038 178.657 177.584 0.058 0.000 1.070 65 A CA 0.262 52.329 52.037 0.050 0.000 0.770 65 A CB -0.650 18.376 19.000 0.044 0.000 1.008 65 A HN 0.620 nan 8.150 nan 0.000 0.497 66 T N -1.072 113.512 114.554 0.049 0.000 3.258 66 T HA 0.282 3.221 4.350 -2.352 0.000 0.259 66 T C -0.181 174.545 174.700 0.043 0.000 0.963 66 T CA 0.243 62.374 62.100 0.052 0.000 0.919 66 T CB -0.321 68.575 68.868 0.046 0.000 1.110 66 T HN 0.674 nan 8.240 nan 0.000 0.550 67 D N -0.038 120.386 120.400 0.041 0.000 2.501 67 D HA 0.305 3.534 4.640 -2.352 0.000 0.226 67 D C 1.507 177.826 176.300 0.033 0.000 1.198 67 D CA -0.188 53.831 54.000 0.033 0.000 0.830 67 D CB -0.327 40.490 40.800 0.028 0.000 1.014 67 D HN 0.455 nan 8.370 nan 0.000 0.496 68 G N -0.287 108.536 108.800 0.038 0.000 2.195 68 G HA2 -0.271 2.277 3.960 -2.352 0.000 0.246 68 G HA3 -0.271 2.277 3.960 -2.352 0.000 0.246 68 G C 0.432 175.352 174.900 0.034 0.000 0.984 68 G CA 0.139 45.259 45.100 0.033 0.000 0.633 68 G HN 0.412 nan 8.290 nan 0.000 0.525 69 S N 0.760 116.485 115.700 0.042 0.000 2.585 69 S HA 0.544 3.602 4.470 -2.352 0.000 0.273 69 S C 1.160 175.797 174.600 0.062 0.000 1.339 69 S CA 0.209 58.437 58.200 0.046 0.000 1.028 69 S CB 1.198 64.428 63.200 0.049 0.000 0.906 69 S HN 1.223 nan 8.310 nan 0.000 0.528 70 G N 0.958 109.796 108.800 0.063 0.000 2.616 70 G HA2 0.395 2.943 3.960 -2.352 0.000 0.268 70 G HA3 0.395 2.943 3.960 -2.352 0.000 0.268 70 G C -0.615 174.368 174.900 0.138 0.000 1.213 70 G CA -0.468 44.685 45.100 0.089 0.000 0.926 70 G HN 0.581 nan 8.290 nan 0.000 0.523 71 T N 0.866 115.548 114.554 0.212 0.000 2.743 71 T HA 0.542 3.480 4.350 -2.352 0.000 0.292 71 T C 0.600 175.429 174.700 0.216 0.000 0.972 71 T CA -0.011 62.233 62.100 0.239 0.000 0.967 71 T CB 1.045 70.117 68.868 0.341 0.000 0.926 71 T HN 0.805 nan 8.240 nan 0.000 0.459 72 A N 4.037 126.956 122.820 0.165 0.000 2.425 72 A HA 0.676 3.585 4.320 -2.352 0.000 0.249 72 A C -0.246 177.447 177.584 0.182 0.000 1.084 72 A CA -0.306 51.818 52.037 0.146 0.000 0.781 72 A CB -0.292 18.767 19.000 0.099 0.000 1.019 72 A HN 0.825 nan 8.150 nan 0.000 0.490 73 L N -1.000 120.331 121.223 0.179 0.000 2.775 73 L HA 0.983 3.912 4.340 -2.352 0.000 0.263 73 L C -0.263 176.719 176.870 0.187 0.000 1.017 73 L CA -0.014 54.960 54.840 0.223 0.000 0.891 73 L CB 1.200 43.420 42.059 0.269 0.000 1.482 73 L HN 1.212 nan 8.230 nan 0.000 0.410 74 G N -0.864 108.065 108.800 0.216 0.000 2.698 74 G HA2 0.696 3.245 3.960 -2.352 0.000 0.293 74 G HA3 0.696 3.245 3.960 -2.352 0.000 0.293 74 G C -2.442 172.628 174.900 0.284 0.000 1.437 74 G CA -0.144 45.039 45.100 0.138 0.000 0.852 74 G HN 1.510 nan 8.290 nan 0.000 0.499 75 W N -0.251 121.075 121.300 0.044 0.000 3.074 75 W HA 0.795 4.030 4.660 -2.375 0.000 0.332 75 W C -1.146 175.436 176.519 0.105 0.000 1.253 75 W CA -1.250 56.093 57.345 -0.004 0.000 1.180 75 W CB 1.108 30.465 29.460 -0.173 0.000 1.445 75 W HN 0.597 nan 8.180 nan 0.000 0.573 76 T N 2.033 116.738 114.554 0.252 0.000 2.841 76 T HA 0.620 3.559 4.350 -2.352 0.000 0.283 76 T C -1.303 173.458 174.700 0.101 0.000 1.000 76 T CA -0.629 61.544 62.100 0.121 0.000 0.977 76 T CB 1.781 70.662 68.868 0.021 0.000 0.979 76 T HN 0.433 nan 8.240 nan 0.000 0.446 77 V N 2.124 121.997 119.914 -0.068 0.000 2.540 77 V HA 0.777 3.486 4.120 -2.352 0.000 0.302 77 V C -0.001 175.697 176.094 -0.661 0.000 1.035 77 V CA -0.944 61.105 62.300 -0.420 0.000 0.873 77 V CB 1.579 32.907 31.823 -0.824 0.000 0.992 77 V HN 1.108 nan 8.190 nan 0.000 0.428 78 A N 3.614 126.153 122.820 -0.467 0.000 2.305 78 A HA 0.619 3.527 4.320 -2.352 0.000 0.322 78 A C -0.622 176.708 177.584 -0.424 0.000 1.187 78 A CA -0.540 51.269 52.037 -0.379 0.000 0.825 78 A CB 0.407 19.331 19.000 -0.127 0.000 1.164 78 A HN 0.949 nan 8.150 nan 0.000 0.498 79 W N 2.378 123.600 121.300 -0.130 0.000 1.992 79 W HA 0.330 4.840 4.660 -0.249 0.000 0.449 79 W C 0.739 177.280 176.519 0.038 0.000 0.617 79 W CA -0.032 57.156 57.345 -0.262 0.000 2.341 79 W CB 0.120 29.372 29.460 -0.346 0.000 1.156 79 W HN 0.604 nan 8.180 nan 0.000 0.538 80 K N 2.468 123.068 120.400 0.334 0.000 2.443 80 K HA 0.261 3.169 4.320 -2.352 0.000 0.252 80 K C -0.340 176.449 176.600 0.316 0.000 0.933 80 K CA -0.537 55.925 56.287 0.292 0.000 0.792 80 K CB 1.017 33.585 32.500 0.114 0.000 1.185 80 K HN 0.144 nan 8.250 nan 0.000 0.425 81 N N 1.680 120.504 118.700 0.207 0.000 3.379 81 N HA 0.215 3.544 4.740 -2.352 0.000 0.350 81 N C 0.012 175.514 175.510 -0.014 0.000 1.553 81 N CA -0.627 52.452 53.050 0.048 0.000 0.712 81 N CB -0.151 38.265 38.487 -0.118 0.000 1.880 81 N HN 0.397 nan 8.380 nan 0.000 0.648 82 N N -1.397 117.226 118.700 -0.128 0.000 2.512 82 N HA 0.034 3.363 4.740 -2.352 0.000 0.183 82 N C 0.226 175.458 175.510 -0.463 0.000 1.073 82 N CA 0.861 53.708 53.050 -0.339 0.000 0.911 82 N CB -0.250 37.928 38.487 -0.516 0.000 0.964 82 N HN 0.490 nan 8.380 nan 0.000 0.447 83 Y N -0.211 120.077 120.300 -0.020 0.000 2.535 83 Y HA 0.300 3.436 4.550 -2.358 0.000 0.266 83 Y C 0.587 176.496 175.900 0.016 0.000 1.088 83 Y CA -0.275 57.821 58.100 -0.007 0.000 1.285 83 Y CB 0.582 39.031 38.460 -0.020 0.000 1.166 83 Y HN -0.088 nan 8.280 nan 0.000 0.525 84 R N -0.207 120.403 120.500 0.184 0.000 2.716 84 R HA 0.512 3.441 4.340 -2.352 0.000 0.271 84 R C -1.966 174.414 176.300 0.133 0.000 1.028 84 R CA -0.983 55.207 56.100 0.150 0.000 0.883 84 R CB 1.352 31.762 30.300 0.183 0.000 1.250 84 R HN -0.116 nan 8.270 nan 0.000 0.465 85 N N -0.067 118.655 118.700 0.036 0.000 2.542 85 N HA 0.333 3.662 4.740 -2.352 0.000 0.288 85 N C -1.078 174.306 175.510 -0.211 0.000 1.115 85 N CA -0.255 52.740 53.050 -0.092 0.000 0.924 85 N CB 2.323 40.665 38.487 -0.243 0.000 1.526 85 N HN 0.770 nan 8.380 nan 0.000 0.515 86 A N 2.317 125.088 122.820 -0.082 0.000 2.345 86 A HA 0.170 3.079 4.320 -2.352 0.000 0.225 86 A C 0.010 177.612 177.584 0.031 0.000 1.243 86 A CA -0.025 51.987 52.037 -0.041 0.000 0.875 86 A CB -0.577 18.411 19.000 -0.020 0.000 0.929 86 A HN 0.790 nan 8.150 nan 0.000 0.502 87 H N 0.709 119.831 119.070 0.086 0.000 2.506 87 H HA -0.162 2.985 4.556 -2.348 0.000 0.323 87 H C 0.056 175.419 175.328 0.058 0.000 1.076 87 H CA 1.059 57.144 56.048 0.061 0.000 1.108 87 H CB -2.021 27.762 29.762 0.035 0.000 1.569 87 H HN 0.780 nan 8.280 nan 0.000 0.399 88 S N -1.715 114.091 115.700 0.177 0.000 2.588 88 S HA 0.887 3.946 4.470 -2.352 0.000 0.269 88 S C -0.757 173.960 174.600 0.195 0.000 1.157 88 S CA -0.519 57.783 58.200 0.171 0.000 0.824 88 S CB 2.975 66.267 63.200 0.153 0.000 1.126 88 S HN 0.846 nan 8.310 nan 0.000 0.464 89 A N 0.887 123.777 122.820 0.117 0.000 2.455 89 A HA 0.840 3.748 4.320 -2.352 0.000 0.300 89 A C -0.531 177.024 177.584 -0.048 0.000 1.040 89 A CA -0.715 51.290 52.037 -0.053 0.000 0.697 89 A CB 1.681 20.636 19.000 -0.075 0.000 1.265 89 A HN 0.821 nan 8.150 nan 0.000 0.407 90 T N 1.992 116.431 114.554 -0.191 0.000 2.855 90 T HA 0.709 3.648 4.350 -2.352 0.000 0.281 90 T C 0.021 174.482 174.700 -0.398 0.000 1.007 90 T CA -0.127 61.768 62.100 -0.341 0.000 1.009 90 T CB 1.404 69.877 68.868 -0.659 0.000 0.983 90 T HN 0.989 nan 8.240 nan 0.000 0.455 91 T N 0.177 114.516 114.554 -0.358 0.000 2.807 91 T HA 0.591 3.529 4.350 -2.352 0.000 0.279 91 T C -0.953 173.565 174.700 -0.303 0.000 0.993 91 T CA -0.887 61.081 62.100 -0.219 0.000 0.970 91 T CB 1.038 69.837 68.868 -0.114 0.000 0.950 91 T HN 0.557 nan 8.240 nan 0.000 0.441 92 W N 1.769 122.730 121.300 -0.565 0.000 2.478 92 W HA 0.580 3.798 4.660 -2.403 0.000 0.318 92 W C 0.087 176.299 176.519 -0.512 0.000 1.062 92 W CA -0.912 56.066 57.345 -0.610 0.000 1.210 92 W CB 2.166 30.849 29.460 -1.294 0.000 1.325 92 W HN 0.683 nan 8.180 nan 0.000 0.496 93 S N 1.874 117.548 115.700 -0.043 0.000 2.519 93 S HA 0.855 3.914 4.470 -2.352 0.000 0.309 93 S C -0.108 174.520 174.600 0.047 0.000 1.100 93 S CA -0.051 58.142 58.200 -0.012 0.000 1.059 93 S CB 1.208 64.404 63.200 -0.007 0.000 1.008 93 S HN 0.758 nan 8.310 nan 0.000 0.478 94 G N 2.775 111.622 108.800 0.078 0.000 2.500 94 G HA2 0.534 3.083 3.960 -2.352 0.000 0.299 94 G HA3 0.534 3.083 3.960 -2.352 0.000 0.299 94 G C -2.061 172.923 174.900 0.140 0.000 1.242 94 G CA -0.629 44.543 45.100 0.120 0.000 0.859 94 G HN 0.869 nan 8.290 nan 0.000 0.481 95 Q N -1.227 118.666 119.800 0.154 0.000 2.345 95 Q HA 0.607 3.536 4.340 -2.352 0.000 0.275 95 Q C -1.929 174.175 176.000 0.174 0.000 1.063 95 Q CA -1.051 54.847 55.803 0.158 0.000 0.819 95 Q CB 2.573 31.381 28.738 0.118 0.000 1.356 95 Q HN 0.783 nan 8.270 nan 0.000 0.418 96 Y N 1.936 122.272 120.300 0.060 0.000 2.316 96 Y HA 0.558 3.695 4.550 -2.355 0.000 0.331 96 Y C -1.449 174.495 175.900 0.075 0.000 1.083 96 Y CA -0.416 57.701 58.100 0.028 0.000 1.206 96 Y CB 1.315 39.769 38.460 -0.010 0.000 1.195 96 Y HN 0.506 nan 8.280 nan 0.000 0.497 97 V N 6.965 126.511 119.914 -0.614 0.000 2.487 97 V HA 0.578 3.287 4.120 -2.352 0.000 0.298 97 V C 0.479 176.080 176.094 -0.822 0.000 1.028 97 V CA -0.380 61.601 62.300 -0.532 0.000 0.860 97 V CB 1.196 32.908 31.823 -0.186 0.000 0.991 97 V HN 1.074 nan 8.190 nan 0.000 0.427 98 G N 2.211 110.618 108.800 -0.656 0.000 2.543 98 G HA2 0.792 3.341 3.960 -2.352 0.000 0.290 98 G HA3 0.792 3.341 3.960 -2.352 0.000 0.290 98 G C 0.191 175.042 174.900 -0.081 0.000 1.310 98 G CA 0.093 44.997 45.100 -0.326 0.000 1.025 98 G HN 1.587 nan 8.290 nan 0.000 0.502 99 G N -2.245 106.570 108.800 0.025 0.000 2.373 99 G HA2 0.406 2.954 3.960 -2.352 0.000 0.634 99 G HA3 0.406 2.954 3.960 -2.352 0.000 0.634 99 G C 0.891 175.813 174.900 0.036 0.000 1.267 99 G CA 0.444 45.562 45.100 0.029 0.000 1.008 99 G HN 1.656 nan 8.290 nan 0.000 0.497 100 A N -1.088 121.749 122.820 0.028 0.000 1.969 100 A HA 0.240 3.149 4.320 -2.352 0.000 0.218 100 A C 1.382 178.984 177.584 0.030 0.000 1.169 100 A CA 2.321 54.374 52.037 0.026 0.000 0.635 100 A CB -0.216 18.796 19.000 0.019 0.000 0.810 100 A HN 0.566 nan 8.150 nan 0.000 0.445 101 E N 0.560 120.779 120.200 0.032 0.000 2.354 101 E HA 0.463 3.402 4.350 -2.352 0.000 0.252 101 E C 0.007 176.645 176.600 0.063 0.000 1.330 101 E CA -0.031 56.395 56.400 0.045 0.000 1.658 101 E CB -0.576 29.147 29.700 0.038 0.000 1.460 101 E HN 0.472 nan 8.360 nan 0.000 0.435 102 A N 1.337 124.206 122.820 0.083 0.000 2.462 102 A HA 0.490 3.399 4.320 -2.352 0.000 0.243 102 A C 0.312 178.069 177.584 0.288 0.000 1.076 102 A CA 0.127 52.241 52.037 0.128 0.000 0.773 102 A CB 0.379 19.509 19.000 0.215 0.000 1.010 102 A HN 0.276 nan 8.150 nan 0.000 0.493 103 R N 0.407 121.062 120.500 0.259 0.000 2.710 103 R HA 0.559 3.487 4.340 -2.352 0.000 0.270 103 R C -1.567 174.835 176.300 0.170 0.000 1.021 103 R CA -0.568 55.734 56.100 0.338 0.000 0.889 103 R CB 1.916 32.335 30.300 0.198 0.000 1.243 103 R HN 0.672 nan 8.270 nan 0.000 0.464 104 I N 2.141 122.818 120.570 0.179 0.000 2.382 104 I HA 0.338 3.096 4.170 -2.352 0.000 0.286 104 I C -0.748 175.558 176.117 0.313 0.000 1.002 104 I CA -0.858 60.523 61.300 0.135 0.000 1.135 104 I CB 1.652 39.624 38.000 -0.047 0.000 1.288 104 I HN 0.360 nan 8.210 nan 0.000 0.448 105 N N 4.990 123.834 118.700 0.240 0.000 2.419 105 N HA 0.468 3.797 4.740 -2.352 0.000 0.277 105 N C -0.401 175.267 175.510 0.263 0.000 1.006 105 N CA -0.218 52.976 53.050 0.240 0.000 0.923 105 N CB 2.120 40.700 38.487 0.155 0.000 1.140 105 N HN 0.640 nan 8.380 nan 0.000 0.488 106 T N -1.176 113.575 114.554 0.328 0.000 2.883 106 T HA 0.512 3.451 4.350 -2.352 0.000 0.296 106 T C -0.581 174.279 174.700 0.267 0.000 1.117 106 T CA -0.879 61.410 62.100 0.314 0.000 1.006 106 T CB 2.147 71.305 68.868 0.482 0.000 1.191 106 T HN 0.283 nan 8.240 nan 0.000 0.508 107 Q N 0.725 120.617 119.800 0.154 0.000 2.387 107 Q HA 0.584 3.513 4.340 -2.352 0.000 0.273 107 Q C -1.157 174.842 176.000 -0.001 0.000 1.089 107 Q CA -1.024 54.787 55.803 0.013 0.000 0.824 107 Q CB 2.508 31.209 28.738 -0.061 0.000 1.367 107 Q HN 0.844 nan 8.270 nan 0.000 0.443 108 W N 1.593 122.816 121.300 -0.127 0.000 2.950 108 W HA 0.720 4.060 4.660 -2.200 0.000 0.340 108 W C -2.152 174.194 176.519 -0.289 0.000 1.139 108 W CA -1.005 56.125 57.345 -0.359 0.000 1.188 108 W CB 0.639 29.621 29.460 -0.797 0.000 1.426 108 W HN 0.444 nan 8.180 nan 0.000 0.531 109 L N 3.450 124.704 121.223 0.052 0.000 2.362 109 L HA 0.557 3.486 4.340 -2.352 0.000 0.275 109 L C -0.699 176.222 176.870 0.084 0.000 0.998 109 L CA -1.004 53.865 54.840 0.048 0.000 0.820 109 L CB 2.269 44.302 42.059 -0.043 0.000 1.270 109 L HN 0.464 nan 8.230 nan 0.000 0.415 110 L N 2.808 124.127 121.223 0.159 0.000 2.316 110 L HA 0.549 3.477 4.340 -2.352 0.000 0.280 110 L C -0.740 176.147 176.870 0.029 0.000 1.006 110 L CA 0.055 54.928 54.840 0.055 0.000 0.836 110 L CB 1.591 43.669 42.059 0.031 0.000 1.221 110 L HN 0.554 nan 8.230 nan 0.000 0.418 111 T N 2.666 117.224 114.554 0.006 0.000 2.771 111 T HA 0.414 3.353 4.350 -2.352 0.000 0.281 111 T C -0.274 174.433 174.700 0.012 0.000 0.982 111 T CA -0.302 61.796 62.100 -0.002 0.000 0.978 111 T CB 1.461 70.323 68.868 -0.010 0.000 0.930 111 T HN 0.570 nan 8.240 nan 0.000 0.447 112 S N 1.687 117.384 115.700 -0.004 0.000 2.509 112 S HA 0.609 3.668 4.470 -2.352 0.000 0.297 112 S C 0.764 175.364 174.600 0.000 0.000 1.118 112 S CA -0.876 57.330 58.200 0.010 0.000 1.074 112 S CB 1.412 64.604 63.200 -0.013 0.000 1.038 112 S HN 0.909 nan 8.310 nan 0.000 0.498 113 G N 2.415 111.230 108.800 0.025 0.000 2.272 113 G HA2 0.405 2.954 3.960 -2.352 0.000 0.247 113 G HA3 0.405 2.954 3.960 -2.352 0.000 0.247 113 G C 0.174 175.055 174.900 -0.031 0.000 1.272 113 G CA -0.060 45.038 45.100 -0.002 0.000 0.921 113 G HN 0.704 nan 8.290 nan 0.000 0.495 114 T N -0.898 113.633 114.554 -0.039 0.000 2.838 114 T HA 0.741 3.680 4.350 -2.352 0.000 0.292 114 T C 0.487 175.166 174.700 -0.035 0.000 1.113 114 T CA -0.228 61.843 62.100 -0.048 0.000 1.008 114 T CB 1.474 70.302 68.868 -0.066 0.000 1.259 114 T HN 0.757 nan 8.240 nan 0.000 0.520 115 T N -1.071 113.466 114.554 -0.029 0.000 2.788 115 T HA 0.336 3.275 4.350 -2.352 0.000 0.287 115 T C 1.074 175.777 174.700 0.004 0.000 1.007 115 T CA -0.432 61.662 62.100 -0.011 0.000 1.005 115 T CB 0.401 69.266 68.868 -0.004 0.000 1.012 115 T HN 0.721 nan 8.240 nan 0.000 0.530 116 E N 0.422 120.631 120.200 0.016 0.000 2.153 116 E HA -0.080 2.859 4.350 -2.352 0.000 0.194 116 E C 2.386 179.025 176.600 0.065 0.000 0.988 116 E CA 1.081 57.501 56.400 0.033 0.000 0.811 116 E CB -0.378 29.340 29.700 0.029 0.000 0.746 116 E HN 0.780 nan 8.360 nan 0.000 0.466 117 A N 1.137 123.999 122.820 0.070 0.000 2.015 117 A HA -0.108 2.801 4.320 -2.352 0.000 0.219 117 A C 1.544 179.246 177.584 0.197 0.000 1.163 117 A CA 1.073 53.179 52.037 0.116 0.000 0.646 117 A CB -0.041 19.012 19.000 0.088 0.000 0.806 117 A HN 0.101 nan 8.150 nan 0.000 0.448 118 N N -0.289 118.467 118.700 0.094 0.000 2.268 118 N HA 0.257 3.586 4.740 -2.352 0.000 0.204 118 N C 1.223 176.649 175.510 -0.139 0.000 1.124 118 N CA 0.719 53.756 53.050 -0.022 0.000 0.838 118 N CB 0.150 38.590 38.487 -0.079 0.000 0.994 118 N HN 0.415 nan 8.380 nan 0.000 0.489 119 A N 0.709 123.533 122.820 0.007 0.000 2.121 119 A HA -0.096 2.813 4.320 -2.352 0.000 0.218 119 A C 1.812 179.395 177.584 -0.002 0.000 1.154 119 A CA 0.533 52.563 52.037 -0.010 0.000 0.679 119 A CB -0.798 18.228 19.000 0.043 0.000 0.795 119 A HN 0.619 nan 8.150 nan 0.000 0.458 120 W N 1.101 122.397 121.300 -0.006 0.000 2.465 120 W HA -0.035 3.221 4.660 -2.340 0.000 0.268 120 W C 0.783 177.297 176.519 -0.007 0.000 1.242 120 W CA 1.172 58.513 57.345 -0.007 0.000 1.248 120 W CB -0.380 29.076 29.460 -0.008 0.000 1.118 120 W HN 0.472 nan 8.180 nan 0.000 0.587 121 K N 1.553 121.382 120.400 -0.952 0.000 2.726 121 K HA 0.241 3.150 4.320 -2.352 0.000 0.209 121 K C 1.092 177.446 176.600 -0.410 0.000 1.082 121 K CA 0.534 56.325 56.287 -0.827 0.000 1.081 121 K CB -0.050 31.675 32.500 -1.291 0.000 0.830 121 K HN -0.034 nan 8.250 nan 0.000 0.470 122 S N -0.309 115.236 115.700 -0.257 0.000 2.470 122 S HA 0.000 3.059 4.470 -2.352 0.000 0.225 122 S C 0.445 174.989 174.600 -0.094 0.000 1.006 122 S CA 0.174 58.286 58.200 -0.146 0.000 0.934 122 S CB -0.084 63.062 63.200 -0.090 0.000 0.778 122 S HN 0.240 nan 8.310 nan 0.000 0.517 123 T N 2.407 116.909 114.554 -0.087 0.000 2.906 123 T HA 0.538 3.477 4.350 -2.352 0.000 0.302 123 T C -0.678 174.000 174.700 -0.036 0.000 1.002 123 T CA -0.557 61.517 62.100 -0.043 0.000 0.988 123 T CB 1.331 70.179 68.868 -0.034 0.000 0.972 123 T HN 0.189 nan 8.240 nan 0.000 0.447 124 L N 2.881 124.109 121.223 0.009 0.000 2.375 124 L HA 0.751 3.680 4.340 -2.352 0.000 0.271 124 L C -0.017 176.829 176.870 -0.040 0.000 1.107 124 L CA -0.844 54.014 54.840 0.031 0.000 0.806 124 L CB 1.393 43.551 42.059 0.165 0.000 1.146 124 L HN 0.324 nan 8.230 nan 0.000 0.447 125 V N 1.820 121.581 119.914 -0.256 0.000 2.735 125 V HA 0.975 3.684 4.120 -2.352 0.000 0.310 125 V C -0.130 175.350 176.094 -1.024 0.000 1.061 125 V CA 0.173 62.139 62.300 -0.556 0.000 0.913 125 V CB 1.715 33.339 31.823 -0.331 0.000 1.005 125 V HN 0.869 nan 8.190 nan 0.000 0.428 126 G N 4.121 111.842 108.800 -1.798 0.000 2.634 126 G HA2 0.689 3.238 3.960 -2.352 0.000 0.309 126 G HA3 0.689 3.238 3.960 -2.352 0.000 0.309 126 G C -1.525 172.630 174.900 -1.241 0.000 1.299 126 G CA -0.118 44.035 45.100 -1.578 0.000 0.798 126 G HN 1.469 nan 8.290 nan 0.000 0.490 127 H N -1.786 116.958 119.070 -0.544 0.000 2.980 127 H HA 0.851 4.001 4.556 -2.344 0.000 0.367 127 H C -1.863 173.648 175.328 0.305 0.000 1.206 127 H CA -0.908 55.086 56.048 -0.090 0.000 1.126 127 H CB 3.060 32.789 29.762 -0.056 0.000 1.838 127 H HN 0.505 nan 8.280 nan 0.000 0.552 128 D N 0.057 120.695 120.400 0.397 0.000 2.717 128 D HA 0.334 3.562 4.640 -2.352 0.000 0.223 128 D C -1.177 175.240 176.300 0.193 0.000 1.240 128 D CA -0.362 53.782 54.000 0.241 0.000 0.801 128 D CB 2.949 43.912 40.800 0.272 0.000 1.556 128 D HN 0.688 nan 8.370 nan 0.000 0.462 129 T N 1.948 116.518 114.554 0.026 0.000 2.824 129 T HA 0.611 3.550 4.350 -2.352 0.000 0.282 129 T C -0.678 173.998 174.700 -0.041 0.000 0.993 129 T CA -0.345 61.820 62.100 0.108 0.000 0.967 129 T CB 0.481 69.439 68.868 0.149 0.000 0.960 129 T HN 0.105 nan 8.240 nan 0.000 0.441 130 F N 1.804 121.954 119.950 0.334 0.000 2.522 130 F HA 0.671 3.773 4.527 -2.375 0.000 0.324 130 F C 0.960 177.064 175.800 0.506 0.000 1.077 130 F CA -0.711 57.537 58.000 0.412 0.000 0.944 130 F CB 2.204 41.480 39.000 0.460 0.000 1.175 130 F HN 0.552 nan 8.300 nan 0.000 0.468 131 T N -2.052 112.912 114.554 0.683 0.000 2.901 131 T HA 0.419 3.358 4.350 -2.352 0.000 0.293 131 T C 0.219 175.086 174.700 0.279 0.000 1.084 131 T CA -1.018 61.390 62.100 0.513 0.000 1.008 131 T CB 2.126 71.167 68.868 0.288 0.000 1.170 131 T HN 0.587 nan 8.240 nan 0.000 0.509 132 K N -0.011 120.349 120.400 -0.066 0.000 2.418 132 K HA 0.282 3.191 4.320 -2.352 0.000 0.195 132 K C 0.729 177.341 176.600 0.021 0.000 1.035 132 K CA 0.255 56.344 56.287 -0.330 0.000 1.003 132 K CB 0.110 32.306 32.500 -0.507 0.000 0.793 132 K HN 0.587 nan 8.250 nan 0.000 0.494 133 V N -2.442 117.523 119.914 0.086 0.000 3.040 133 V HA 0.475 3.183 4.120 -2.352 0.000 0.312 133 V C -0.604 175.453 176.094 -0.062 0.000 1.115 133 V CA -1.245 61.055 62.300 0.001 0.000 0.998 133 V CB 2.234 34.032 31.823 -0.042 0.000 1.042 133 V HN -0.128 nan 8.190 nan 0.000 0.433 134 K N 0.000 120.218 120.400 -0.303 0.000 2.780 134 K HA 0.000 2.909 4.320 -2.352 0.000 0.191 134 K CA 0.000 56.127 56.287 -0.267 0.000 0.838 134 K CB 0.000 32.205 32.500 -0.492 0.000 1.064 134 K HN 0.000 nan 8.250 nan 0.000 0.543