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 1kl3_1_D DATA FIRST_RESID 16 DATA SEQUENCE GITGTWYNQL GSTFIVTAGA DGALTGTYVT 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 3.963 3.960 0.005 0.000 0.244 16 G C 0.000 174.792 174.900 -0.180 0.000 0.946 16 G CA 0.000 45.079 45.100 -0.035 0.000 0.502 17 I N 2.099 122.393 120.570 -0.461 0.000 2.252 17 I HA 0.042 4.215 4.170 0.005 0.000 0.245 17 I C 1.191 177.255 176.117 -0.088 0.000 1.102 17 I CA 1.075 62.142 61.300 -0.388 0.000 1.385 17 I CB -0.258 37.353 38.000 -0.649 0.000 1.064 17 I HN 0.122 nan 8.210 nan 0.000 0.414 18 T N 1.551 115.999 114.554 -0.175 0.000 2.888 18 T HA 0.438 4.791 4.350 0.005 0.000 0.301 18 T C 0.239 174.873 174.700 -0.111 0.000 1.001 18 T CA 0.678 62.678 62.100 -0.167 0.000 1.147 18 T CB 0.696 69.464 68.868 -0.167 0.000 0.931 18 T HN 0.647 nan 8.240 nan 0.000 0.541 19 G N 2.234 110.943 108.800 -0.153 0.000 2.352 19 G HA2 0.314 4.277 3.960 0.005 0.000 0.283 19 G HA3 0.314 4.277 3.960 0.005 0.000 0.283 19 G C -1.081 173.643 174.900 -0.293 0.000 1.308 19 G CA -0.899 44.060 45.100 -0.236 0.000 0.892 19 G HN 0.640 nan 8.290 nan 0.000 0.504 20 T N 0.760 115.061 114.554 -0.421 0.000 2.770 20 T HA 0.624 4.976 4.350 0.005 0.000 0.283 20 T C -1.194 173.128 174.700 -0.630 0.000 0.988 20 T CA 0.126 61.966 62.100 -0.434 0.000 0.957 20 T CB 0.779 69.441 68.868 -0.345 0.000 0.930 20 T HN 0.444 nan 8.240 nan 0.000 0.443 21 W N 2.023 123.034 121.300 -0.482 0.000 2.882 21 W HA 0.680 5.347 4.660 0.011 0.000 0.345 21 W C -1.163 175.126 176.519 -0.383 0.000 1.125 21 W CA -0.896 56.297 57.345 -0.253 0.000 1.167 21 W CB 1.282 30.799 29.460 0.095 0.000 1.431 21 W HN 0.555 nan 8.180 nan 0.000 0.543 22 Y N 1.955 122.579 120.300 0.539 0.000 2.457 22 Y HA 0.284 4.837 4.550 0.006 0.000 0.343 22 Y C 0.420 176.508 175.900 0.314 0.000 0.994 22 Y CA -1.329 56.985 58.100 0.357 0.000 1.031 22 Y CB 1.378 39.944 38.460 0.177 0.000 1.246 22 Y HN 0.423 nan 8.280 nan 0.000 0.449 23 N N 1.031 119.876 118.700 0.241 0.000 2.538 23 N HA 0.067 4.810 4.740 0.005 0.000 0.292 23 N C 0.738 176.264 175.510 0.026 0.000 1.262 23 N CA -0.625 52.327 53.050 -0.164 0.000 0.976 23 N CB 0.485 38.642 38.487 -0.550 0.000 1.161 23 N HN 0.727 nan 8.380 nan 0.000 0.598 24 Q N -0.502 119.292 119.800 -0.010 0.000 2.364 24 Q HA -0.011 4.332 4.340 0.005 0.000 0.207 24 Q C 1.109 177.141 176.000 0.052 0.000 0.970 24 Q CA 1.242 57.070 55.803 0.042 0.000 0.888 24 Q CB -0.384 28.382 28.738 0.047 0.000 0.951 24 Q HN 0.684 nan 8.270 nan 0.000 0.469 25 L N -0.447 120.812 121.223 0.060 0.000 2.607 25 L HA 0.342 4.684 4.340 0.005 0.000 0.228 25 L C 1.081 177.998 176.870 0.079 0.000 1.123 25 L CA 0.388 55.268 54.840 0.067 0.000 0.890 25 L CB 0.219 42.322 42.059 0.074 0.000 1.103 25 L HN 0.431 nan 8.230 nan 0.000 0.468 26 G N -0.649 108.213 108.800 0.103 0.000 2.179 26 G HA2 -0.231 3.732 3.960 0.005 0.000 0.220 26 G HA3 -0.231 3.732 3.960 0.005 0.000 0.220 26 G C 0.270 175.263 174.900 0.155 0.000 0.990 26 G CA 0.061 45.230 45.100 0.114 0.000 0.646 26 G HN 0.260 nan 8.290 nan 0.000 0.517 27 S N 0.482 116.280 115.700 0.164 0.000 2.617 27 S HA 0.672 5.144 4.470 0.005 0.000 0.269 27 S C 0.309 174.976 174.600 0.113 0.000 1.292 27 S CA 0.398 58.664 58.200 0.110 0.000 1.010 27 S CB 1.451 64.715 63.200 0.106 0.000 0.944 27 S HN 0.450 nan 8.310 nan 0.000 0.536 28 T N 2.540 117.055 114.554 -0.065 0.000 2.807 28 T HA 0.468 4.821 4.350 0.005 0.000 0.279 28 T C -1.176 173.370 174.700 -0.256 0.000 0.993 28 T CA -0.324 61.707 62.100 -0.114 0.000 0.970 28 T CB 0.577 69.410 68.868 -0.059 0.000 0.950 28 T HN 0.422 nan 8.240 nan 0.000 0.441 29 F N 4.547 124.292 119.950 -0.342 0.000 2.366 29 F HA 0.599 5.128 4.527 0.003 0.000 0.366 29 F C -1.089 174.540 175.800 -0.286 0.000 1.096 29 F CA -1.844 55.925 58.000 -0.385 0.000 1.060 29 F CB 0.208 38.892 39.000 -0.526 0.000 1.282 29 F HN 0.443 nan 8.300 nan 0.000 0.450 30 I N 7.440 127.732 120.570 -0.463 0.000 2.307 30 I HA 0.406 4.579 4.170 0.005 0.000 0.289 30 I C -0.759 174.995 176.117 -0.604 0.000 1.021 30 I CA -0.847 60.188 61.300 -0.442 0.000 1.224 30 I CB 1.321 39.167 38.000 -0.258 0.000 1.376 30 I HN 0.336 nan 8.210 nan 0.000 0.470 31 V N 5.489 124.992 119.914 -0.685 0.000 2.823 31 V HA 0.592 4.714 4.120 0.005 0.000 0.312 31 V C -0.384 175.464 176.094 -0.411 0.000 1.072 31 V CA -0.048 61.835 62.300 -0.694 0.000 0.937 31 V CB 2.725 33.834 31.823 -1.191 0.000 1.013 31 V HN 0.740 nan 8.190 nan 0.000 0.430 32 T N 5.193 119.548 114.554 -0.331 0.000 2.812 32 T HA 0.709 5.062 4.350 0.005 0.000 0.282 32 T C -0.396 174.170 174.700 -0.224 0.000 0.990 32 T CA -0.109 61.850 62.100 -0.236 0.000 0.960 32 T CB 1.472 70.244 68.868 -0.160 0.000 0.948 32 T HN 1.033 nan 8.240 nan 0.000 0.438 33 A N 2.743 125.415 122.820 -0.246 0.000 2.273 33 A HA 0.754 5.077 4.320 0.005 0.000 0.320 33 A C 0.697 178.252 177.584 -0.049 0.000 1.358 33 A CA -0.654 51.205 52.037 -0.297 0.000 0.910 33 A CB 0.149 18.724 19.000 -0.708 0.000 1.159 33 A HN 0.945 nan 8.150 nan 0.000 0.526 34 G N 0.331 109.195 108.800 0.106 0.000 2.504 34 G HA2 0.490 4.453 3.960 0.005 0.000 0.288 34 G HA3 0.490 4.453 3.960 0.005 0.000 0.288 34 G C 1.049 176.045 174.900 0.160 0.000 1.182 34 G CA 0.064 45.224 45.100 0.100 0.000 0.894 34 G HN 1.212 nan 8.290 nan 0.000 0.521 35 A N 0.291 123.158 122.820 0.079 0.000 2.024 35 A HA -0.074 4.248 4.320 0.005 0.000 0.220 35 A C 1.848 179.442 177.584 0.017 0.000 1.164 35 A CA 2.065 54.136 52.037 0.057 0.000 0.643 35 A CB -0.283 18.733 19.000 0.027 0.000 0.806 35 A HN 0.658 nan 8.150 nan 0.000 0.451 36 D N -1.835 118.574 120.400 0.014 0.000 2.349 36 D HA 0.227 4.869 4.640 0.005 0.000 0.224 36 D C 1.141 177.401 176.300 -0.067 0.000 1.029 36 D CA 0.913 54.901 54.000 -0.020 0.000 0.879 36 D CB -0.683 40.114 40.800 -0.005 0.000 0.906 36 D HN 0.807 nan 8.370 nan 0.000 0.528 37 G N -0.523 108.205 108.800 -0.120 0.000 2.157 37 G HA2 -0.124 3.839 3.960 0.005 0.000 0.248 37 G HA3 -0.124 3.839 3.960 0.005 0.000 0.248 37 G C 0.385 175.297 174.900 0.021 0.000 0.979 37 G CA 0.099 45.007 45.100 -0.321 0.000 0.650 37 G HN 0.822 nan 8.290 nan 0.000 0.529 38 A N 0.043 122.953 122.820 0.150 0.000 2.310 38 A HA 0.815 5.138 4.320 0.005 0.000 0.299 38 A C 0.191 177.889 177.584 0.190 0.000 1.147 38 A CA -0.303 51.822 52.037 0.146 0.000 0.818 38 A CB 0.669 19.711 19.000 0.071 0.000 1.096 38 A HN 0.806 nan 8.150 nan 0.000 0.495 39 L N 2.328 123.629 121.223 0.129 0.000 2.296 39 L HA 0.612 4.954 4.340 0.005 0.000 0.286 39 L C 0.261 177.114 176.870 -0.028 0.000 1.023 39 L CA -0.381 54.464 54.840 0.009 0.000 0.812 39 L CB 1.933 43.993 42.059 0.002 0.000 1.223 39 L HN 0.908 nan 8.230 nan 0.000 0.421 40 T N -0.561 113.934 114.554 -0.099 0.000 2.896 40 T HA 0.957 5.309 4.350 0.005 0.000 0.297 40 T C -0.167 174.431 174.700 -0.170 0.000 1.108 40 T CA -0.353 61.692 62.100 -0.092 0.000 1.004 40 T CB 2.606 71.439 68.868 -0.059 0.000 1.159 40 T HN 0.919 nan 8.240 nan 0.000 0.499 41 G N 0.334 109.052 108.800 -0.136 0.000 2.367 41 G HA2 0.486 4.449 3.960 0.005 0.000 0.272 41 G HA3 0.486 4.449 3.960 0.005 0.000 0.272 41 G C -1.401 173.444 174.900 -0.092 0.000 1.271 41 G CA -0.487 44.509 45.100 -0.172 0.000 0.893 41 G HN 0.941 nan 8.290 nan 0.000 0.485 42 T N -0.029 114.467 114.554 -0.097 0.000 2.886 42 T HA 0.579 4.932 4.350 0.005 0.000 0.292 42 T C -1.753 172.993 174.700 0.078 0.000 1.012 42 T CA -0.203 61.903 62.100 0.011 0.000 0.982 42 T CB 1.891 70.749 68.868 -0.017 0.000 1.018 42 T HN 0.583 nan 8.240 nan 0.000 0.451 43 Y N 2.477 122.837 120.300 0.100 0.000 2.335 43 Y HA 0.610 5.164 4.550 0.006 0.000 0.338 43 Y C -0.890 175.180 175.900 0.284 0.000 0.977 43 Y CA -0.653 57.560 58.100 0.190 0.000 1.114 43 Y CB 1.007 39.589 38.460 0.205 0.000 1.182 43 Y HN 0.395 nan 8.280 nan 0.000 0.463 44 V N 5.978 125.906 119.914 0.023 0.000 2.378 44 V HA 0.289 4.412 4.120 0.005 0.000 0.288 44 V C 0.198 176.373 176.094 0.135 0.000 1.016 44 V CA -0.739 61.644 62.300 0.137 0.000 0.840 44 V CB 1.374 33.229 31.823 0.053 0.000 0.994 44 V HN 0.918 nan 8.190 nan 0.000 0.431 45 T N 2.499 117.248 114.554 0.326 0.000 2.698 45 T HA 0.417 4.770 4.350 0.005 0.000 0.295 45 T C 1.544 176.343 174.700 0.165 0.000 1.007 45 T CA 0.291 62.565 62.100 0.290 0.000 0.980 45 T CB 1.210 70.263 68.868 0.308 0.000 1.036 45 T HN 0.800 nan 8.240 nan 0.000 0.526 46 A N 0.411 123.313 122.820 0.136 0.000 1.978 46 A HA -0.079 4.244 4.320 0.005 0.000 0.220 46 A C 2.493 180.123 177.584 0.077 0.000 1.170 46 A CA 2.013 54.108 52.037 0.097 0.000 0.636 46 A CB -1.032 18.014 19.000 0.077 0.000 0.810 46 A HN 0.990 nan 8.150 nan 0.000 0.448 47 R N -0.889 119.657 120.500 0.077 0.000 2.096 47 R HA -0.051 4.291 4.340 0.005 0.000 0.240 47 R C 1.558 177.886 176.300 0.047 0.000 1.139 47 R CA 2.157 58.289 56.100 0.053 0.000 0.952 47 R CB -0.531 29.797 30.300 0.047 0.000 0.854 47 R HN 0.918 nan 8.270 nan 0.000 0.436 48 G N -0.378 108.459 108.800 0.062 0.000 2.176 48 G HA2 -0.328 3.635 3.960 0.005 0.000 0.253 48 G HA3 -0.328 3.635 3.960 0.005 0.000 0.253 48 G C -0.042 174.870 174.900 0.020 0.000 0.979 48 G CA 0.307 45.436 45.100 0.048 0.000 0.641 48 G HN 0.612 nan 8.290 nan 0.000 0.530 49 N N 0.392 119.092 118.700 0.000 0.000 2.418 49 N HA 0.666 5.408 4.740 0.005 0.000 0.283 49 N C 1.781 177.251 175.510 -0.066 0.000 1.267 49 N CA 0.631 53.655 53.050 -0.043 0.000 0.975 49 N CB 0.658 39.105 38.487 -0.066 0.000 1.167 49 N HN 0.528 nan 8.380 nan 0.000 0.581 50 A N 0.093 122.835 122.820 -0.129 0.000 2.016 50 A HA 0.001 4.324 4.320 0.005 0.000 0.217 50 A C 1.491 178.958 177.584 -0.194 0.000 1.162 50 A CA 1.114 53.079 52.037 -0.120 0.000 0.662 50 A CB -0.535 18.409 19.000 -0.093 0.000 0.812 50 A HN 0.795 nan 8.150 nan 0.000 0.450 51 E N 0.254 120.211 120.200 -0.405 0.000 2.516 51 E HA -0.040 4.313 4.350 0.005 0.000 0.199 51 E C 1.417 177.961 176.600 -0.093 0.000 1.069 51 E CA 0.828 57.011 56.400 -0.363 0.000 0.876 51 E CB -0.005 29.447 29.700 -0.413 0.000 0.843 51 E HN 0.644 nan 8.360 nan 0.000 0.530 52 S N -0.087 115.583 115.700 -0.049 0.000 2.602 52 S HA 0.230 4.703 4.470 0.005 0.000 0.240 52 S C 0.261 174.935 174.600 0.123 0.000 0.992 52 S CA -0.724 57.543 58.200 0.111 0.000 0.971 52 S CB 0.281 63.568 63.200 0.144 0.000 0.855 52 S HN -0.047 nan 8.310 nan 0.000 0.481 53 R N 0.796 121.226 120.500 -0.117 0.000 2.393 53 R HA 0.599 4.941 4.340 0.005 0.000 0.310 53 R C -1.670 174.451 176.300 -0.300 0.000 0.968 53 R CA -0.467 55.610 56.100 -0.038 0.000 0.867 53 R CB 1.021 31.318 30.300 -0.004 0.000 1.124 53 R HN 0.356 nan 8.270 nan 0.000 0.450 54 Y N 0.123 120.527 120.300 0.174 0.000 2.492 54 Y HA 0.266 4.819 4.550 0.005 0.000 0.346 54 Y C -0.013 175.923 175.900 0.060 0.000 0.997 54 Y CA -1.107 57.058 58.100 0.108 0.000 1.025 54 Y CB 1.663 40.162 38.460 0.064 0.000 1.263 54 Y HN 0.184 nan 8.280 nan 0.000 0.454 55 V N 4.693 124.695 119.914 0.147 0.000 2.637 55 V HA 0.248 4.371 4.120 0.005 0.000 0.296 55 V C -0.171 175.966 176.094 0.071 0.000 1.046 55 V CA -0.247 62.099 62.300 0.076 0.000 1.066 55 V CB 0.336 32.183 31.823 0.041 0.000 0.968 55 V HN 0.579 nan 8.190 nan 0.000 0.483 56 L N 3.081 124.341 121.223 0.062 0.000 2.341 56 L HA 1.020 5.362 4.340 0.005 0.000 0.267 56 L C -0.393 176.515 176.870 0.063 0.000 1.009 56 L CA -0.184 54.708 54.840 0.087 0.000 0.819 56 L CB 2.307 44.447 42.059 0.135 0.000 1.323 56 L HN 0.541 nan 8.230 nan 0.000 0.425 57 T N 0.343 114.965 114.554 0.113 0.000 2.900 57 T HA 0.915 5.268 4.350 0.005 0.000 0.303 57 T C -0.498 174.311 174.700 0.182 0.000 1.142 57 T CA 0.134 62.294 62.100 0.099 0.000 1.007 57 T CB 1.510 70.418 68.868 0.066 0.000 1.156 57 T HN 1.338 nan 8.240 nan 0.000 0.490 58 G N 2.388 111.287 108.800 0.166 0.000 2.561 58 G HA2 0.694 4.657 3.960 0.005 0.000 0.310 58 G HA3 0.694 4.657 3.960 0.005 0.000 0.310 58 G C -2.013 172.996 174.900 0.182 0.000 1.292 58 G CA -0.720 44.515 45.100 0.225 0.000 0.811 58 G HN 0.699 nan 8.290 nan 0.000 0.482 59 R N -1.121 119.505 120.500 0.211 0.000 2.740 59 R HA 0.629 4.971 4.340 0.005 0.000 0.273 59 R C -1.643 174.818 176.300 0.269 0.000 0.998 59 R CA -0.668 55.543 56.100 0.186 0.000 0.900 59 R CB 1.617 31.976 30.300 0.098 0.000 1.223 59 R HN 0.872 nan 8.270 nan 0.000 0.466 60 Y N -2.173 118.155 120.300 0.048 0.000 2.615 60 Y HA 0.475 5.029 4.550 0.007 0.000 0.341 60 Y C -0.800 175.122 175.900 0.036 0.000 1.089 60 Y CA -1.681 56.448 58.100 0.048 0.000 1.049 60 Y CB 1.007 39.483 38.460 0.027 0.000 1.296 60 Y HN 0.401 nan 8.280 nan 0.000 0.470 61 D N 1.299 121.682 120.400 -0.029 0.000 2.338 61 D HA 0.143 4.785 4.640 0.005 0.000 0.255 61 D C 0.733 176.894 176.300 -0.231 0.000 1.237 61 D CA 0.446 54.365 54.000 -0.136 0.000 0.883 61 D CB 1.062 41.875 40.800 0.022 0.000 1.087 61 D HN 0.696 nan 8.370 nan 0.000 0.485 62 S N 2.336 117.769 115.700 -0.446 0.000 2.603 62 S HA 0.169 4.641 4.470 0.005 0.000 0.220 62 S C 0.868 175.429 174.600 -0.065 0.000 0.967 62 S CA -0.057 57.946 58.200 -0.328 0.000 0.920 62 S CB 0.286 63.239 63.200 -0.412 0.000 0.773 62 S HN 0.450 nan 8.310 nan 0.000 0.529 63 A N 2.585 125.380 122.820 -0.042 0.000 3.317 63 A HA 0.595 4.917 4.320 0.005 0.000 0.307 63 A C -2.580 175.021 177.584 0.028 0.000 1.003 63 A CA -1.337 50.703 52.037 0.005 0.000 0.882 63 A CB 0.307 19.300 19.000 -0.010 0.000 1.136 63 A HN 0.366 nan 8.150 nan 0.000 0.488 64 P HA 0.412 nan 4.420 nan 0.000 0.272 64 P C 0.351 177.687 177.300 0.060 0.000 1.240 64 P CA -0.069 63.075 63.100 0.073 0.000 0.791 64 P CB 0.772 32.544 31.700 0.119 0.000 0.978 65 A N 1.046 123.899 122.820 0.055 0.000 2.483 65 A HA 0.284 4.607 4.320 0.005 0.000 0.238 65 A C 1.115 178.728 177.584 0.050 0.000 1.070 65 A CA 0.351 52.415 52.037 0.045 0.000 0.770 65 A CB -0.665 18.358 19.000 0.039 0.000 1.008 65 A HN 0.634 nan 8.150 nan 0.000 0.497 66 T N -1.360 113.219 114.554 0.041 0.000 3.251 66 T HA 0.203 4.555 4.350 0.005 0.000 0.259 66 T C 0.034 174.755 174.700 0.035 0.000 0.998 66 T CA 0.381 62.506 62.100 0.042 0.000 0.905 66 T CB -0.341 68.549 68.868 0.036 0.000 1.067 66 T HN 0.689 nan 8.240 nan 0.000 0.569 67 D N 0.301 120.720 120.400 0.033 0.000 2.358 67 D HA 0.290 4.933 4.640 0.005 0.000 0.224 67 D C 1.583 177.899 176.300 0.026 0.000 1.123 67 D CA 0.025 54.041 54.000 0.027 0.000 0.833 67 D CB -0.475 40.339 40.800 0.023 0.000 0.946 67 D HN 0.462 nan 8.370 nan 0.000 0.505 68 G N -0.544 108.274 108.800 0.030 0.000 2.176 68 G HA2 -0.263 3.700 3.960 0.005 0.000 0.232 68 G HA3 -0.263 3.700 3.960 0.005 0.000 0.232 68 G C 0.411 175.327 174.900 0.026 0.000 0.986 68 G CA 0.117 45.233 45.100 0.026 0.000 0.643 68 G HN 0.404 nan 8.290 nan 0.000 0.522 69 S N 0.572 116.292 115.700 0.034 0.000 2.593 69 S HA 0.562 5.035 4.470 0.005 0.000 0.269 69 S C 1.164 175.794 174.600 0.050 0.000 1.334 69 S CA 0.184 58.407 58.200 0.038 0.000 1.015 69 S CB 1.233 64.458 63.200 0.043 0.000 0.912 69 S HN 1.225 nan 8.310 nan 0.000 0.541 70 G N 0.729 109.559 108.800 0.050 0.000 2.616 70 G HA2 0.413 4.376 3.960 0.005 0.000 0.268 70 G HA3 0.413 4.376 3.960 0.005 0.000 0.268 70 G C -0.679 174.297 174.900 0.127 0.000 1.213 70 G CA -0.451 44.691 45.100 0.070 0.000 0.926 70 G HN 0.578 nan 8.290 nan 0.000 0.523 71 T N 0.790 115.468 114.554 0.206 0.000 2.756 71 T HA 0.560 4.913 4.350 0.005 0.000 0.290 71 T C 0.587 175.417 174.700 0.216 0.000 0.985 71 T CA -0.020 62.222 62.100 0.237 0.000 0.955 71 T CB 1.141 70.220 68.868 0.350 0.000 0.930 71 T HN 0.819 nan 8.240 nan 0.000 0.451 72 A N 3.898 126.817 122.820 0.165 0.000 2.445 72 A HA 0.704 5.027 4.320 0.005 0.000 0.242 72 A C -0.352 177.345 177.584 0.188 0.000 1.075 72 A CA -0.258 51.868 52.037 0.148 0.000 0.777 72 A CB -0.263 18.798 19.000 0.102 0.000 1.013 72 A HN 0.802 nan 8.150 nan 0.000 0.493 73 L N -1.333 120.003 121.223 0.188 0.000 2.775 73 L HA 0.943 5.286 4.340 0.005 0.000 0.263 73 L C -0.189 176.815 176.870 0.223 0.000 1.017 73 L CA -0.007 54.977 54.840 0.240 0.000 0.891 73 L CB 1.063 43.289 42.059 0.278 0.000 1.482 73 L HN 1.229 nan 8.230 nan 0.000 0.410 74 G N -1.102 107.858 108.800 0.267 0.000 2.677 74 G HA2 0.739 4.701 3.960 0.005 0.000 0.291 74 G HA3 0.739 4.701 3.960 0.005 0.000 0.291 74 G C -2.453 172.681 174.900 0.389 0.000 1.435 74 G CA -0.141 45.093 45.100 0.223 0.000 0.826 74 G HN 1.468 nan 8.290 nan 0.000 0.491 75 W N -0.780 120.583 121.300 0.105 0.000 3.066 75 W HA 0.779 5.442 4.660 0.004 0.000 0.330 75 W C -1.207 175.404 176.519 0.155 0.000 1.253 75 W CA -1.222 56.178 57.345 0.090 0.000 1.187 75 W CB 0.997 30.480 29.460 0.039 0.000 1.434 75 W HN 0.605 nan 8.180 nan 0.000 0.572 76 T N 1.887 116.626 114.554 0.308 0.000 2.861 76 T HA 0.592 4.944 4.350 0.005 0.000 0.287 76 T C -1.384 173.408 174.700 0.152 0.000 1.003 76 T CA -0.611 61.577 62.100 0.146 0.000 0.977 76 T CB 1.778 70.682 68.868 0.061 0.000 0.996 76 T HN 0.433 nan 8.240 nan 0.000 0.448 77 V N 2.430 122.342 119.914 -0.003 0.000 2.448 77 V HA 0.736 4.859 4.120 0.005 0.000 0.295 77 V C 0.151 175.889 176.094 -0.592 0.000 1.025 77 V CA -0.957 61.129 62.300 -0.356 0.000 0.859 77 V CB 1.414 32.806 31.823 -0.718 0.000 0.988 77 V HN 1.095 nan 8.190 nan 0.000 0.431 78 A N 4.002 126.583 122.820 -0.398 0.000 2.301 78 A HA 0.544 4.867 4.320 0.005 0.000 0.298 78 A C -0.438 176.942 177.584 -0.341 0.000 1.185 78 A CA -0.460 51.391 52.037 -0.310 0.000 0.830 78 A CB 0.218 19.167 19.000 -0.085 0.000 1.112 78 A HN 0.954 nan 8.150 nan 0.000 0.508 79 W N 2.630 123.900 121.300 -0.050 0.000 2.564 79 W HA 0.276 4.939 4.660 0.005 0.000 0.447 79 W C 0.828 177.407 176.519 0.100 0.000 0.701 79 W CA -0.003 57.251 57.345 -0.151 0.000 2.223 79 W CB 0.210 29.518 29.460 -0.253 0.000 0.990 79 W HN 0.560 nan 8.180 nan 0.000 0.698 80 K N 2.597 123.208 120.400 0.352 0.000 2.471 80 K HA 0.210 4.533 4.320 0.005 0.000 0.252 80 K C -0.510 176.256 176.600 0.277 0.000 0.938 80 K CA -0.425 56.032 56.287 0.283 0.000 0.796 80 K CB 1.022 33.594 32.500 0.120 0.000 1.161 80 K HN 0.177 nan 8.250 nan 0.000 0.425 81 N N 1.780 120.581 118.700 0.167 0.000 3.379 81 N HA 0.232 4.974 4.740 0.005 0.000 0.350 81 N C -0.013 175.466 175.510 -0.053 0.000 1.553 81 N CA -0.593 52.447 53.050 -0.018 0.000 0.712 81 N CB 0.013 38.351 38.487 -0.248 0.000 1.880 81 N HN 0.364 nan 8.380 nan 0.000 0.648 82 N N -1.596 116.986 118.700 -0.196 0.000 2.398 82 N HA 0.108 4.851 4.740 0.005 0.000 0.188 82 N C 0.012 175.273 175.510 -0.415 0.000 1.122 82 N CA 0.477 53.321 53.050 -0.344 0.000 0.866 82 N CB -0.099 38.060 38.487 -0.546 0.000 0.970 82 N HN 0.467 nan 8.380 nan 0.000 0.462 83 Y N 0.166 120.454 120.300 -0.020 0.000 2.535 83 Y HA 0.270 4.823 4.550 0.004 0.000 0.266 83 Y C 0.813 176.726 175.900 0.021 0.000 1.088 83 Y CA -0.110 57.988 58.100 -0.003 0.000 1.285 83 Y CB 0.567 39.018 38.460 -0.015 0.000 1.166 83 Y HN -0.072 nan 8.280 nan 0.000 0.525 84 R N -0.501 120.109 120.500 0.184 0.000 2.733 84 R HA 0.504 4.847 4.340 0.005 0.000 0.272 84 R C -1.943 174.436 176.300 0.131 0.000 1.029 84 R CA -0.993 55.196 56.100 0.148 0.000 0.888 84 R CB 1.267 31.669 30.300 0.171 0.000 1.251 84 R HN -0.112 nan 8.270 nan 0.000 0.464 85 N N -0.335 118.388 118.700 0.040 0.000 2.519 85 N HA 0.375 5.118 4.740 0.005 0.000 0.291 85 N C -1.197 174.181 175.510 -0.219 0.000 1.107 85 N CA -0.267 52.731 53.050 -0.087 0.000 0.904 85 N CB 2.338 40.694 38.487 -0.219 0.000 1.500 85 N HN 0.763 nan 8.380 nan 0.000 0.510 86 A N 2.308 125.079 122.820 -0.082 0.000 2.423 86 A HA 0.218 4.540 4.320 0.005 0.000 0.246 86 A C -0.087 177.500 177.584 0.005 0.000 1.278 86 A CA -0.124 51.882 52.037 -0.052 0.000 0.903 86 A CB -0.948 18.045 19.000 -0.011 0.000 0.997 86 A HN 0.934 nan 8.150 nan 0.000 0.510 87 H N 0.485 119.620 119.070 0.108 0.000 2.527 87 H HA -0.166 4.392 4.556 0.004 0.000 0.321 87 H C 0.158 175.534 175.328 0.080 0.000 1.092 87 H CA 0.559 56.655 56.048 0.079 0.000 1.118 87 H CB -1.562 28.230 29.762 0.050 0.000 1.536 87 H HN 0.676 nan 8.280 nan 0.000 0.407 88 S N -1.367 114.455 115.700 0.203 0.000 2.615 88 S HA 0.910 5.383 4.470 0.005 0.000 0.269 88 S C -0.835 173.912 174.600 0.246 0.000 1.161 88 S CA -0.646 57.673 58.200 0.198 0.000 0.817 88 S CB 2.536 65.842 63.200 0.177 0.000 1.131 88 S HN 0.821 nan 8.310 nan 0.000 0.467 89 A N 0.511 123.433 122.820 0.170 0.000 2.515 89 A HA 0.874 5.197 4.320 0.005 0.000 0.298 89 A C -0.743 176.859 177.584 0.030 0.000 1.059 89 A CA -0.750 51.300 52.037 0.021 0.000 0.698 89 A CB 1.738 20.712 19.000 -0.043 0.000 1.289 89 A HN 0.824 nan 8.150 nan 0.000 0.404 90 T N 1.866 116.370 114.554 -0.083 0.000 2.841 90 T HA 0.693 5.046 4.350 0.005 0.000 0.283 90 T C -0.130 174.371 174.700 -0.333 0.000 1.000 90 T CA -0.166 61.782 62.100 -0.254 0.000 0.977 90 T CB 1.467 70.021 68.868 -0.524 0.000 0.979 90 T HN 1.017 nan 8.240 nan 0.000 0.446 91 T N 0.243 114.604 114.554 -0.321 0.000 2.823 91 T HA 0.621 4.973 4.350 0.005 0.000 0.279 91 T C -0.907 173.589 174.700 -0.340 0.000 0.998 91 T CA -0.859 61.106 62.100 -0.225 0.000 0.994 91 T CB 1.135 69.937 68.868 -0.111 0.000 0.960 91 T HN 0.558 nan 8.240 nan 0.000 0.448 92 W N 1.662 122.609 121.300 -0.588 0.000 2.529 92 W HA 0.562 5.222 4.660 -0.001 0.000 0.321 92 W C 0.001 176.216 176.519 -0.508 0.000 1.047 92 W CA -0.900 56.055 57.345 -0.650 0.000 1.216 92 W CB 2.263 30.873 29.460 -1.417 0.000 1.357 92 W HN 0.669 nan 8.180 nan 0.000 0.489 93 S N 1.895 117.566 115.700 -0.049 0.000 2.519 93 S HA 0.864 5.336 4.470 0.005 0.000 0.309 93 S C -0.050 174.577 174.600 0.046 0.000 1.100 93 S CA -0.020 58.178 58.200 -0.003 0.000 1.059 93 S CB 1.263 64.461 63.200 -0.003 0.000 1.008 93 S HN 0.758 nan 8.310 nan 0.000 0.478 94 G N 2.795 111.645 108.800 0.084 0.000 2.450 94 G HA2 0.528 4.491 3.960 0.005 0.000 0.273 94 G HA3 0.528 4.491 3.960 0.005 0.000 0.273 94 G C -2.103 172.876 174.900 0.132 0.000 1.221 94 G CA -0.629 44.537 45.100 0.111 0.000 0.900 94 G HN 0.858 nan 8.290 nan 0.000 0.483 95 Q N -1.308 118.577 119.800 0.142 0.000 2.377 95 Q HA 0.595 4.938 4.340 0.005 0.000 0.279 95 Q C -1.984 174.118 176.000 0.170 0.000 1.049 95 Q CA -1.056 54.838 55.803 0.152 0.000 0.825 95 Q CB 2.565 31.370 28.738 0.113 0.000 1.401 95 Q HN 0.813 nan 8.270 nan 0.000 0.404 96 Y N 1.622 121.956 120.300 0.057 0.000 2.313 96 Y HA 0.566 5.117 4.550 0.001 0.000 0.332 96 Y C -1.447 174.500 175.900 0.079 0.000 1.071 96 Y CA -0.586 57.535 58.100 0.034 0.000 1.169 96 Y CB 1.419 39.881 38.460 0.004 0.000 1.192 96 Y HN 0.489 nan 8.280 nan 0.000 0.487 97 V N 7.455 127.069 119.914 -0.500 0.000 2.350 97 V HA 0.557 4.679 4.120 0.005 0.000 0.285 97 V C 0.568 176.252 176.094 -0.683 0.000 1.014 97 V CA -0.319 61.718 62.300 -0.438 0.000 0.831 97 V CB 0.781 32.514 31.823 -0.150 0.000 1.000 97 V HN 1.071 nan 8.190 nan 0.000 0.433 98 G N 2.468 110.862 108.800 -0.677 0.000 2.532 98 G HA2 0.772 4.734 3.960 0.005 0.000 0.291 98 G HA3 0.772 4.734 3.960 0.005 0.000 0.291 98 G C 0.348 175.190 174.900 -0.096 0.000 1.349 98 G CA 0.182 45.039 45.100 -0.404 0.000 1.038 98 G HN 1.534 nan 8.290 nan 0.000 0.518 99 G N -1.608 107.205 108.800 0.022 0.000 2.472 99 G HA2 0.388 4.350 3.960 0.005 0.000 0.205 99 G HA3 0.388 4.350 3.960 0.005 0.000 0.205 99 G C 0.306 175.231 174.900 0.041 0.000 1.270 99 G CA 0.117 45.238 45.100 0.034 0.000 0.974 99 G HN 2.018 nan 8.290 nan 0.000 0.542 100 A N 0.301 123.140 122.820 0.032 0.000 2.476 100 A HA 0.530 4.853 4.320 0.005 0.000 0.275 100 A C 0.897 178.504 177.584 0.038 0.000 1.133 100 A CA 1.605 53.661 52.037 0.032 0.000 0.797 100 A CB -0.471 18.543 19.000 0.025 0.000 1.081 100 A HN 1.756 nan 8.150 nan 0.000 0.510 101 E N -0.652 119.577 120.200 0.049 0.000 2.276 101 E HA -0.155 4.198 4.350 0.005 0.000 0.222 101 E C 0.090 176.749 176.600 0.098 0.000 1.229 101 E CA 0.911 57.352 56.400 0.068 0.000 0.684 101 E CB -2.399 27.336 29.700 0.058 0.000 1.198 101 E HN 1.426 nan 8.360 nan 0.000 0.400 102 A N 2.245 125.143 122.820 0.131 0.000 2.498 102 A HA 0.458 4.781 4.320 0.005 0.000 0.239 102 A C 0.891 178.707 177.584 0.387 0.000 1.068 102 A CA 0.362 52.529 52.037 0.217 0.000 0.766 102 A CB 0.444 19.667 19.000 0.372 0.000 1.003 102 A HN 0.369 nan 8.150 nan 0.000 0.497 103 R N 1.444 122.132 120.500 0.314 0.000 2.771 103 R HA 0.724 5.066 4.340 0.005 0.000 0.274 103 R C -1.714 174.706 176.300 0.199 0.000 0.987 103 R CA -0.756 55.559 56.100 0.359 0.000 0.908 103 R CB 1.411 31.845 30.300 0.224 0.000 1.213 103 R HN 0.500 nan 8.270 nan 0.000 0.468 104 I N 1.762 122.425 120.570 0.156 0.000 2.410 104 I HA 0.283 4.456 4.170 0.005 0.000 0.286 104 I C -0.777 175.492 176.117 0.252 0.000 1.009 104 I CA -0.732 60.624 61.300 0.094 0.000 1.111 104 I CB 1.863 39.780 38.000 -0.138 0.000 1.262 104 I HN 0.564 nan 8.210 nan 0.000 0.443 105 N N 4.476 123.295 118.700 0.199 0.000 2.419 105 N HA 0.530 5.272 4.740 0.005 0.000 0.277 105 N C -0.585 175.053 175.510 0.215 0.000 1.006 105 N CA -0.415 52.755 53.050 0.200 0.000 0.923 105 N CB 1.698 40.259 38.487 0.124 0.000 1.140 105 N HN 0.606 nan 8.380 nan 0.000 0.488 106 T N -1.006 113.712 114.554 0.273 0.000 2.896 106 T HA 0.397 4.749 4.350 0.005 0.000 0.297 106 T C -0.921 173.909 174.700 0.217 0.000 1.108 106 T CA -0.952 61.306 62.100 0.264 0.000 1.004 106 T CB 1.868 70.990 68.868 0.423 0.000 1.159 106 T HN 0.269 nan 8.240 nan 0.000 0.499 107 Q N 0.968 120.836 119.800 0.113 0.000 2.345 107 Q HA 0.571 4.914 4.340 0.005 0.000 0.268 107 Q C -1.055 174.922 176.000 -0.039 0.000 1.054 107 Q CA -0.986 54.801 55.803 -0.026 0.000 0.835 107 Q CB 2.421 31.114 28.738 -0.075 0.000 1.339 107 Q HN 0.838 nan 8.270 nan 0.000 0.447 108 W N 1.777 122.956 121.300 -0.202 0.000 2.962 108 W HA 0.741 5.401 4.660 0.001 0.000 0.341 108 W C -2.065 174.253 176.519 -0.335 0.000 1.155 108 W CA -1.044 56.036 57.345 -0.442 0.000 1.165 108 W CB 0.816 29.728 29.460 -0.913 0.000 1.435 108 W HN 0.423 nan 8.180 nan 0.000 0.546 109 L N 3.533 124.790 121.223 0.058 0.000 2.406 109 L HA 0.493 4.835 4.340 0.005 0.000 0.272 109 L C -0.718 176.187 176.870 0.058 0.000 0.980 109 L CA -0.944 53.931 54.840 0.058 0.000 0.831 109 L CB 2.312 44.349 42.059 -0.037 0.000 1.253 109 L HN 0.464 nan 8.230 nan 0.000 0.406 110 L N 3.163 124.469 121.223 0.138 0.000 2.298 110 L HA 0.604 4.946 4.340 0.005 0.000 0.284 110 L C -0.798 176.088 176.870 0.026 0.000 1.013 110 L CA 0.098 54.952 54.840 0.022 0.000 0.824 110 L CB 1.551 43.586 42.059 -0.041 0.000 1.221 110 L HN 0.553 nan 8.230 nan 0.000 0.418 111 T N 2.705 117.267 114.554 0.014 0.000 2.829 111 T HA 0.466 4.819 4.350 0.005 0.000 0.280 111 T C -0.441 174.276 174.700 0.028 0.000 0.999 111 T CA -0.387 61.719 62.100 0.009 0.000 0.983 111 T CB 1.753 70.616 68.868 -0.008 0.000 0.968 111 T HN 0.599 nan 8.240 nan 0.000 0.446 112 S N 1.058 116.771 115.700 0.020 0.000 2.578 112 S HA 0.693 5.165 4.470 0.005 0.000 0.301 112 S C 0.535 175.151 174.600 0.026 0.000 1.091 112 S CA -0.887 57.337 58.200 0.040 0.000 1.032 112 S CB 1.555 64.772 63.200 0.028 0.000 1.064 112 S HN 0.912 nan 8.310 nan 0.000 0.508 113 G N 1.839 110.666 108.800 0.045 0.000 2.380 113 G HA2 0.480 4.443 3.960 0.005 0.000 0.262 113 G HA3 0.480 4.443 3.960 0.005 0.000 0.262 113 G C -0.016 174.877 174.900 -0.011 0.000 1.243 113 G CA -0.234 44.871 45.100 0.009 0.000 0.865 113 G HN 0.701 nan 8.290 nan 0.000 0.513 114 T N -1.152 113.384 114.554 -0.030 0.000 2.865 114 T HA 0.722 5.074 4.350 0.005 0.000 0.294 114 T C 0.497 175.174 174.700 -0.038 0.000 1.119 114 T CA -0.239 61.844 62.100 -0.029 0.000 1.007 114 T CB 1.434 70.287 68.868 -0.025 0.000 1.225 114 T HN 0.797 nan 8.240 nan 0.000 0.515 115 T N -0.906 113.633 114.554 -0.024 0.000 2.766 115 T HA 0.293 4.645 4.350 0.005 0.000 0.295 115 T C 1.117 175.800 174.700 -0.028 0.000 1.024 115 T CA -0.353 61.734 62.100 -0.022 0.000 1.018 115 T CB 0.267 69.133 68.868 -0.003 0.000 1.002 115 T HN 0.722 nan 8.240 nan 0.000 0.532 116 E N 0.694 120.877 120.200 -0.028 0.000 2.118 116 E HA -0.123 4.230 4.350 0.005 0.000 0.195 116 E C 2.368 178.985 176.600 0.027 0.000 0.992 116 E CA 1.128 57.499 56.400 -0.048 0.000 0.804 116 E CB -0.413 29.272 29.700 -0.025 0.000 0.741 116 E HN 0.810 nan 8.360 nan 0.000 0.458 117 A N 1.124 123.996 122.820 0.087 0.000 2.172 117 A HA -0.101 4.222 4.320 0.005 0.000 0.216 117 A C 1.455 179.161 177.584 0.203 0.000 1.154 117 A CA 0.955 53.096 52.037 0.173 0.000 0.701 117 A CB 0.032 19.098 19.000 0.109 0.000 0.789 117 A HN 0.089 nan 8.150 nan 0.000 0.465 118 N N -1.097 117.672 118.700 0.116 0.000 2.200 118 N HA 0.289 5.032 4.740 0.005 0.000 0.224 118 N C 1.334 176.884 175.510 0.067 0.000 1.179 118 N CA 0.707 53.822 53.050 0.109 0.000 0.877 118 N CB 0.389 38.910 38.487 0.057 0.000 1.072 118 N HN 0.354 nan 8.380 nan 0.000 0.519 119 A N 0.543 123.345 122.820 -0.031 0.000 1.877 119 A HA -0.112 4.211 4.320 0.005 0.000 0.216 119 A C 1.694 179.187 177.584 -0.151 0.000 1.186 119 A CA 0.793 52.697 52.037 -0.221 0.000 0.620 119 A CB -0.781 17.889 19.000 -0.550 0.000 0.822 119 A HN 0.402 nan 8.150 nan 0.000 0.443 120 W N 0.831 122.127 121.300 -0.006 0.000 2.389 120 W HA -0.120 4.543 4.660 0.005 0.000 0.267 120 W C 0.929 177.444 176.519 -0.008 0.000 1.219 120 W CA 1.611 58.952 57.345 -0.007 0.000 1.189 120 W CB -0.139 29.316 29.460 -0.008 0.000 1.129 120 W HN 0.507 nan 8.180 nan 0.000 0.581 121 K N -0.087 120.407 120.400 0.156 0.000 2.699 121 K HA 0.174 4.496 4.320 0.005 0.000 0.210 121 K C 1.141 177.763 176.600 0.037 0.000 1.076 121 K CA 0.457 56.796 56.287 0.086 0.000 1.109 121 K CB -0.035 32.513 32.500 0.080 0.000 0.862 121 K HN -0.113 nan 8.250 nan 0.000 0.470 122 S N -0.109 115.596 115.700 0.008 0.000 2.478 122 S HA 0.010 4.482 4.470 0.005 0.000 0.222 122 S C 0.530 175.128 174.600 -0.004 0.000 1.008 122 S CA 0.117 58.309 58.200 -0.012 0.000 0.928 122 S CB -0.044 63.123 63.200 -0.056 0.000 0.781 122 S HN 0.194 nan 8.310 nan 0.000 0.518 123 T N 2.503 117.058 114.554 0.001 0.000 2.847 123 T HA 0.576 4.928 4.350 0.005 0.000 0.291 123 T C -0.692 174.018 174.700 0.018 0.000 0.998 123 T CA -0.572 61.532 62.100 0.006 0.000 0.967 123 T CB 1.446 70.306 68.868 -0.013 0.000 0.954 123 T HN 0.182 nan 8.240 nan 0.000 0.441 124 L N 2.900 124.156 121.223 0.055 0.000 2.357 124 L HA 0.782 5.124 4.340 0.005 0.000 0.273 124 L C 0.014 176.901 176.870 0.029 0.000 1.080 124 L CA -0.818 54.068 54.840 0.077 0.000 0.803 124 L CB 1.349 43.524 42.059 0.193 0.000 1.174 124 L HN 0.344 nan 8.230 nan 0.000 0.443 125 V N 1.409 121.200 119.914 -0.206 0.000 2.823 125 V HA 1.002 5.125 4.120 0.005 0.000 0.312 125 V C -0.204 175.256 176.094 -1.058 0.000 1.072 125 V CA 0.204 62.179 62.300 -0.542 0.000 0.937 125 V CB 1.835 33.467 31.823 -0.319 0.000 1.013 125 V HN 0.858 nan 8.190 nan 0.000 0.430 126 G N 3.599 111.284 108.800 -1.858 0.000 2.561 126 G HA2 0.651 4.613 3.960 0.005 0.000 0.310 126 G HA3 0.651 4.613 3.960 0.005 0.000 0.310 126 G C -1.695 172.318 174.900 -1.478 0.000 1.292 126 G CA -0.130 43.935 45.100 -1.725 0.000 0.811 126 G HN 1.589 nan 8.290 nan 0.000 0.482 127 H N -1.416 117.265 119.070 -0.648 0.000 2.930 127 H HA 0.834 5.392 4.556 0.003 0.000 0.371 127 H C -1.870 173.576 175.328 0.197 0.000 1.169 127 H CA -0.972 54.951 56.048 -0.208 0.000 1.157 127 H CB 2.620 32.305 29.762 -0.128 0.000 1.789 127 H HN 0.340 nan 8.280 nan 0.000 0.547 128 D N 0.927 121.579 120.400 0.421 0.000 2.732 128 D HA 0.417 5.059 4.640 0.005 0.000 0.229 128 D C -0.750 175.671 176.300 0.200 0.000 1.152 128 D CA -0.467 53.713 54.000 0.300 0.000 0.854 128 D CB 2.638 43.665 40.800 0.377 0.000 1.590 128 D HN 0.648 nan 8.370 nan 0.000 0.468 129 T N 1.513 116.088 114.554 0.035 0.000 2.807 129 T HA 0.520 4.873 4.350 0.005 0.000 0.279 129 T C -0.601 174.071 174.700 -0.048 0.000 0.993 129 T CA -0.422 61.736 62.100 0.096 0.000 0.970 129 T CB 0.409 69.355 68.868 0.130 0.000 0.950 129 T HN 0.058 nan 8.240 nan 0.000 0.441 130 F N 2.374 122.474 119.950 0.250 0.000 2.443 130 F HA 0.617 5.146 4.527 0.004 0.000 0.335 130 F C 1.116 177.228 175.800 0.520 0.000 1.104 130 F CA -0.663 57.543 58.000 0.342 0.000 1.013 130 F CB 1.876 41.021 39.000 0.242 0.000 1.136 130 F HN 0.529 nan 8.300 nan 0.000 0.470 131 T N -1.465 113.533 114.554 0.739 0.000 2.907 131 T HA 0.403 4.756 4.350 0.005 0.000 0.290 131 T C 0.386 175.358 174.700 0.453 0.000 1.066 131 T CA -1.075 61.398 62.100 0.622 0.000 1.012 131 T CB 2.062 71.133 68.868 0.338 0.000 1.184 131 T HN 0.536 nan 8.240 nan 0.000 0.522 132 K N -0.028 120.386 120.400 0.023 0.000 2.459 132 K HA 0.233 4.556 4.320 0.005 0.000 0.193 132 K C 0.032 176.712 176.600 0.133 0.000 1.030 132 K CA 0.208 56.390 56.287 -0.175 0.000 1.026 132 K CB 0.157 32.387 32.500 -0.450 0.000 0.809 132 K HN 0.373 nan 8.250 nan 0.000 0.504 133 V N 2.110 122.118 119.914 0.157 0.000 2.435 133 V HA 0.163 4.286 4.120 0.005 0.000 0.290 133 V C 0.263 176.354 176.094 -0.005 0.000 1.030 133 V CA -1.005 61.333 62.300 0.063 0.000 0.881 133 V CB 1.555 33.393 31.823 0.024 0.000 0.983 133 V HN 0.085 nan 8.190 nan 0.000 0.445 134 K N 0.000 120.174 120.400 -0.376 0.000 2.780 134 K HA 0.000 4.323 4.320 0.005 0.000 0.191 134 K CA 0.000 55.933 56.287 -0.590 0.000 0.838 134 K CB 0.000 31.892 32.500 -1.013 0.000 1.064 134 K HN 0.000 nan 8.250 nan 0.000 0.543