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 2uub_1_L DATA FIRST_RESID 5 DATA SEQUENCE PTINQLVRKG REKVRKKSKV PALKGAPFRR GVCTVVRTVT PKKPNSALRK DATA SEQUENCE VAKVRLTSGY EVTAYIPGEG HNLQEHSVVL IRGGRVKDLP GVRYHIVRGV DATA SEQUENCE YDAAGVKDRK KSRSKYGTKK PKEAA 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.299 177.300 -0.001 0.000 1.155 5 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 5 P CB 0.000 31.699 31.700 -0.001 0.000 0.726 6 T N -1.233 113.321 114.554 -0.001 0.000 2.734 6 T HA 0.166 4.516 4.350 0.000 0.000 0.314 6 T C 1.489 176.189 174.700 -0.001 0.000 1.057 6 T CA -0.573 61.527 62.100 -0.001 0.000 1.047 6 T CB 0.375 69.243 68.868 -0.001 0.000 0.991 6 T HN 0.259 nan 8.240 nan 0.000 0.540 7 I N 1.307 121.877 120.570 -0.001 0.000 2.315 7 I HA -0.089 4.081 4.170 0.000 0.000 0.248 7 I C 2.532 178.649 176.117 -0.001 0.000 1.117 7 I CA 1.327 62.627 61.300 -0.001 0.000 1.404 7 I CB -1.824 36.176 38.000 -0.001 0.000 1.071 7 I HN 0.746 nan 8.210 nan 0.000 0.419 8 N N 1.106 119.806 118.700 -0.001 0.000 2.104 8 N HA -0.224 4.516 4.740 0.000 0.000 0.190 8 N C 1.871 177.380 175.510 -0.001 0.000 1.024 8 N CA 1.498 54.547 53.050 -0.001 0.000 0.853 8 N CB -0.034 38.452 38.487 -0.001 0.000 1.008 8 N HN 0.380 nan 8.380 nan 0.000 0.424 9 Q N -0.293 119.506 119.800 -0.001 0.000 2.084 9 Q HA -0.093 4.247 4.340 0.000 0.000 0.202 9 Q C 2.127 178.127 176.000 -0.001 0.000 0.978 9 Q CA 1.042 56.844 55.803 -0.001 0.000 0.844 9 Q CB -0.149 28.589 28.738 -0.001 0.000 0.898 9 Q HN 0.426 nan 8.270 nan 0.000 0.426 10 L N -0.118 121.104 121.223 -0.001 0.000 2.083 10 L HA -0.182 4.158 4.340 0.000 0.000 0.209 10 L C 2.293 179.162 176.870 -0.001 0.000 1.083 10 L CA 0.678 55.517 54.840 -0.001 0.000 0.752 10 L CB -0.276 41.782 42.059 -0.001 0.000 0.899 10 L HN 0.113 nan 8.230 nan 0.000 0.433 11 V N -0.281 119.633 119.914 -0.001 0.000 2.427 11 V HA -0.234 3.886 4.120 0.000 0.000 0.248 11 V C 2.565 178.659 176.094 -0.000 0.000 1.051 11 V CA 1.619 63.919 62.300 -0.001 0.000 1.048 11 V CB -0.496 31.327 31.823 -0.001 0.000 0.666 11 V HN 0.422 nan 8.190 nan 0.000 0.456 12 R N 0.048 120.547 120.500 -0.000 0.000 2.090 12 R HA -0.044 4.296 4.340 0.000 0.000 0.228 12 R C 1.954 178.254 176.300 -0.000 0.000 1.110 12 R CA 1.088 57.188 56.100 -0.000 0.000 0.973 12 R CB -0.108 30.192 30.300 -0.000 0.000 0.869 12 R HN 0.467 nan 8.270 nan 0.000 0.440 13 K N -0.775 119.625 120.400 -0.000 0.000 2.464 13 K HA 0.181 4.501 4.320 0.000 0.000 0.206 13 K C 0.683 177.283 176.600 -0.000 0.000 1.186 13 K CA 0.440 56.727 56.287 -0.000 0.000 0.990 13 K CB 1.425 33.925 32.500 -0.000 0.000 1.003 13 K HN 0.226 nan 8.250 nan 0.000 0.562 14 G N 2.614 111.414 108.800 -0.001 0.000 2.801 14 G HA2 -0.264 3.696 3.960 0.000 0.000 0.244 14 G HA3 -0.264 3.696 3.960 0.000 0.000 0.244 14 G C -0.633 174.266 174.900 -0.001 0.000 1.385 14 G CA -0.454 44.646 45.100 -0.001 0.000 0.894 14 G HN 0.078 nan 8.290 nan 0.000 0.562 15 R N 0.255 120.755 120.500 -0.001 0.000 2.607 15 R HA 0.566 4.906 4.340 0.000 0.000 0.261 15 R C 0.200 176.499 176.300 -0.001 0.000 1.051 15 R CA -0.669 55.430 56.100 -0.001 0.000 1.110 15 R CB 0.845 31.144 30.300 -0.002 0.000 1.158 15 R HN 0.729 nan 8.270 nan 0.000 0.543 16 E N 1.619 121.818 120.200 -0.001 0.000 2.129 16 E HA 0.158 4.508 4.350 0.000 0.000 0.268 16 E C -0.909 175.690 176.600 -0.002 0.000 0.900 16 E CA -0.453 55.946 56.400 -0.001 0.000 0.755 16 E CB 0.984 30.683 29.700 -0.001 0.000 1.117 16 E HN 0.207 nan 8.360 nan 0.000 0.410 17 K N 2.758 123.157 120.400 -0.002 0.000 2.349 17 K HA 0.196 4.516 4.320 0.000 0.000 0.289 17 K C -0.439 176.160 176.600 -0.002 0.000 1.064 17 K CA -0.285 56.001 56.287 -0.002 0.000 0.947 17 K CB 1.088 33.587 32.500 -0.002 0.000 1.007 17 K HN 0.207 nan 8.250 nan 0.000 0.478 18 V N 4.676 124.588 119.914 -0.003 0.000 2.439 18 V HA 0.251 4.371 4.120 0.000 0.000 0.282 18 V C 0.539 176.631 176.094 -0.003 0.000 1.039 18 V CA -0.783 61.516 62.300 -0.003 0.000 0.913 18 V CB 1.082 32.903 31.823 -0.003 0.000 0.983 18 V HN 0.699 nan 8.190 nan 0.000 0.460 19 R N 3.191 123.690 120.500 -0.002 0.000 2.549 19 R HA 0.557 4.897 4.340 0.000 0.000 0.267 19 R C -0.688 175.610 176.300 -0.004 0.000 1.045 19 R CA -1.010 55.088 56.100 -0.003 0.000 1.115 19 R CB 0.966 31.265 30.300 -0.001 0.000 1.121 19 R HN 0.449 nan 8.270 nan 0.000 0.543 20 K N 1.752 122.149 120.400 -0.006 0.000 2.123 20 K HA 0.309 4.629 4.320 0.000 0.000 0.259 20 K C -0.400 176.197 176.600 -0.006 0.000 0.960 20 K CA -0.978 55.304 56.287 -0.008 0.000 0.872 20 K CB 1.590 34.083 32.500 -0.012 0.000 1.079 20 K HN 0.238 nan 8.250 nan 0.000 0.440 21 K N 0.483 120.879 120.400 -0.005 0.000 2.174 21 K HA 0.169 4.489 4.320 0.000 0.000 0.275 21 K C 0.099 176.695 176.600 -0.007 0.000 1.015 21 K CA 0.002 56.289 56.287 -0.001 0.000 0.933 21 K CB 1.062 33.565 32.500 0.004 0.000 1.025 21 K HN 0.478 nan 8.250 nan 0.000 0.463 22 S N 1.721 117.419 115.700 -0.004 0.000 2.562 22 S HA 0.052 4.522 4.470 0.000 0.000 0.281 22 S C 0.324 174.912 174.600 -0.020 0.000 1.333 22 S CA -0.077 58.115 58.200 -0.013 0.000 1.052 22 S CB 0.319 63.515 63.200 -0.006 0.000 0.884 22 S HN 0.512 nan 8.310 nan 0.000 0.506 23 K N 2.595 122.969 120.400 -0.045 0.000 2.417 23 K HA 0.225 4.545 4.320 0.000 0.000 0.196 23 K C -0.697 175.834 176.600 -0.114 0.000 1.023 23 K CA 0.111 56.353 56.287 -0.075 0.000 1.122 23 K CB 0.580 33.024 32.500 -0.092 0.000 0.850 23 K HN 0.366 nan 8.250 nan 0.000 0.521 24 V N 2.222 122.104 119.914 -0.053 0.000 2.670 24 V HA 0.142 4.262 4.120 0.000 0.000 0.258 24 V C -2.744 173.410 176.094 0.099 0.000 0.906 24 V CA -1.173 61.134 62.300 0.011 0.000 0.887 24 V CB 1.367 33.183 31.823 -0.011 0.000 1.059 24 V HN -0.036 nan 8.190 nan 0.000 0.484 25 P HA 0.258 nan 4.420 nan 0.000 0.241 25 P C 0.388 177.476 177.300 -0.352 0.000 1.760 25 P CA 0.324 63.360 63.100 -0.107 0.000 1.081 25 P CB 0.388 32.049 31.700 -0.066 0.000 1.975 26 A N 2.684 125.395 122.820 -0.182 0.000 3.181 26 A HA 0.265 4.585 4.320 0.000 0.000 0.293 26 A C 0.927 178.395 177.584 -0.194 0.000 1.346 26 A CA -0.280 51.626 52.037 -0.220 0.000 1.018 26 A CB -1.024 17.934 19.000 -0.070 0.000 1.093 26 A HN 0.374 nan 8.150 nan 0.000 0.629 27 L N -0.015 121.032 121.223 -0.293 0.000 5.153 27 L HA -0.418 3.922 4.340 0.000 0.000 0.053 27 L C 1.888 178.714 176.870 -0.073 0.000 2.685 27 L CA 2.701 57.444 54.840 -0.161 0.000 1.719 27 L CB -0.657 41.344 42.059 -0.096 0.000 2.722 27 L HN 0.649 nan 8.230 nan 0.000 0.868 28 K N 0.965 121.342 120.400 -0.037 0.000 2.644 28 K HA -0.169 4.151 4.320 0.000 0.000 0.196 28 K C 1.001 177.586 176.600 -0.026 0.000 1.048 28 K CA 1.111 57.388 56.287 -0.018 0.000 0.920 28 K CB -1.381 31.116 32.500 -0.004 0.000 0.771 28 K HN 1.176 nan 8.250 nan 0.000 0.512 29 G N -0.536 108.238 108.800 -0.043 0.000 2.283 29 G HA2 -0.325 3.635 3.960 0.000 0.000 0.280 29 G HA3 -0.325 3.635 3.960 0.000 0.000 0.280 29 G C 0.125 174.994 174.900 -0.052 0.000 1.029 29 G CA 0.383 45.455 45.100 -0.047 0.000 0.840 29 G HN 0.675 nan 8.290 nan 0.000 0.505 30 A N 0.340 123.132 122.820 -0.047 0.000 2.386 30 A HA 0.700 5.020 4.320 0.000 0.000 0.248 30 A C 0.279 177.802 177.584 -0.102 0.000 1.082 30 A CA -0.377 51.639 52.037 -0.035 0.000 0.789 30 A CB 0.592 19.595 19.000 0.005 0.000 1.025 30 A HN 0.223 nan 8.150 nan 0.000 0.490 31 P HA 0.038 nan 4.420 nan 0.000 0.223 31 P C -0.303 176.490 177.300 -0.845 0.000 1.151 31 P CA 1.164 63.983 63.100 -0.468 0.000 0.787 31 P CB 0.022 31.474 31.700 -0.413 0.000 0.788 32 F N -1.786 118.164 119.950 0.001 0.000 2.685 32 F HA 0.660 5.187 4.527 0.000 0.000 0.315 32 F C 0.236 176.036 175.800 -0.001 0.000 1.126 32 F CA -1.136 56.866 58.000 0.003 0.000 0.950 32 F CB 1.270 40.267 39.000 -0.007 0.000 1.360 32 F HN -0.466 nan 8.300 nan 0.000 0.469 33 R N 0.681 121.308 120.500 0.212 0.000 2.626 33 R HA 0.486 4.826 4.340 0.000 0.000 0.274 33 R C -1.320 175.058 176.300 0.130 0.000 1.031 33 R CA -0.861 55.304 56.100 0.109 0.000 0.898 33 R CB 2.214 32.513 30.300 -0.003 0.000 1.222 33 R HN 0.747 nan 8.270 nan 0.000 0.455 34 R N 0.918 121.498 120.500 0.134 0.000 2.532 34 R HA 0.811 5.151 4.340 0.000 0.000 0.272 34 R C -0.553 175.788 176.300 0.069 0.000 1.032 34 R CA -0.095 56.104 56.100 0.165 0.000 1.089 34 R CB 1.254 31.645 30.300 0.153 0.000 1.098 34 R HN 0.787 nan 8.270 nan 0.000 0.526 35 G N 0.502 109.335 108.800 0.055 0.000 2.495 35 G HA2 0.411 4.371 3.960 0.000 0.000 0.294 35 G HA3 0.411 4.371 3.960 0.000 0.000 0.294 35 G C -1.864 173.041 174.900 0.008 0.000 1.397 35 G CA -0.618 44.493 45.100 0.018 0.000 0.790 35 G HN 0.480 nan 8.290 nan 0.000 0.486 36 V N -0.731 119.184 119.914 0.002 0.000 2.680 36 V HA 0.444 4.564 4.120 0.000 0.000 0.309 36 V C 0.106 176.192 176.094 -0.013 0.000 1.052 36 V CA -0.867 61.434 62.300 0.000 0.000 0.908 36 V CB 1.612 33.441 31.823 0.008 0.000 1.001 36 V HN 0.961 nan 8.190 nan 0.000 0.431 37 C N 3.103 122.391 119.300 -0.020 0.000 2.566 37 C HA 0.257 4.717 4.460 0.000 0.000 0.393 37 C C 1.976 176.907 174.990 -0.098 0.000 1.309 37 C CA 0.078 59.072 59.018 -0.041 0.000 1.801 37 C CB -0.322 27.404 27.740 -0.023 0.000 2.493 37 C HN 1.061 nan 8.230 nan 0.000 0.575 38 T N 1.961 116.470 114.554 -0.076 0.000 2.939 38 T HA 0.073 4.423 4.350 0.000 0.000 0.254 38 T C 0.493 175.140 174.700 -0.087 0.000 1.041 38 T CA 0.996 63.041 62.100 -0.092 0.000 1.142 38 T CB 0.174 69.014 68.868 -0.047 0.000 0.874 38 T HN 0.565 nan 8.240 nan 0.000 0.452 39 V N 0.970 120.854 119.914 -0.050 0.000 2.932 39 V HA 0.489 4.609 4.120 0.000 0.000 0.307 39 V C -1.105 174.983 176.094 -0.010 0.000 1.147 39 V CA -1.035 61.246 62.300 -0.030 0.000 0.951 39 V CB 2.525 34.339 31.823 -0.014 0.000 1.031 39 V HN -0.089 nan 8.190 nan 0.000 0.426 40 V N 4.116 124.035 119.914 0.008 0.000 2.284 40 V HA 0.490 4.610 4.120 0.000 0.000 0.274 40 V C 0.317 176.437 176.094 0.043 0.000 1.023 40 V CA -0.374 61.949 62.300 0.037 0.000 0.808 40 V CB 0.977 32.852 31.823 0.087 0.000 1.035 40 V HN 0.824 nan 8.190 nan 0.000 0.445 41 R N 1.519 122.039 120.500 0.034 0.000 2.603 41 R HA 0.742 5.082 4.340 0.000 0.000 0.231 41 R C -0.271 176.056 176.300 0.044 0.000 1.263 41 R CA -0.462 55.659 56.100 0.035 0.000 1.102 41 R CB 1.750 32.067 30.300 0.029 0.000 1.527 41 R HN 0.570 nan 8.270 nan 0.000 0.554 42 T N 0.144 114.723 114.554 0.042 0.000 2.909 42 T HA 0.561 4.911 4.350 0.000 0.000 0.299 42 T C -1.607 173.122 174.700 0.048 0.000 1.073 42 T CA -0.523 61.606 62.100 0.048 0.000 0.999 42 T CB 1.356 70.249 68.868 0.043 0.000 1.098 42 T HN 0.174 nan 8.240 nan 0.000 0.477 43 V N 2.922 122.871 119.914 0.059 0.000 2.971 43 V HA 0.654 4.774 4.120 0.000 0.000 0.309 43 V C 0.166 176.290 176.094 0.051 0.000 1.130 43 V CA -1.059 61.272 62.300 0.053 0.000 0.964 43 V CB 2.348 34.206 31.823 0.059 0.000 1.029 43 V HN 1.061 nan 8.190 nan 0.000 0.427 44 T N 1.757 116.333 114.554 0.037 0.000 2.837 44 T HA 0.669 5.019 4.350 0.000 0.000 0.285 44 T C -2.346 172.369 174.700 0.024 0.000 0.984 44 T CA -1.649 60.469 62.100 0.030 0.000 1.049 44 T CB 1.537 70.419 68.868 0.023 0.000 0.947 44 T HN 0.447 nan 8.240 nan 0.000 0.472 45 P HA 0.268 nan 4.420 nan 0.000 0.275 45 P C -0.509 176.794 177.300 0.005 0.000 1.270 45 P CA -0.771 62.334 63.100 0.008 0.000 0.791 45 P CB 0.416 32.120 31.700 0.006 0.000 1.089 46 K N -0.183 120.215 120.400 -0.002 0.000 2.098 46 K HA 0.332 4.652 4.320 0.000 0.000 0.258 46 K C 0.813 177.412 176.600 -0.001 0.000 0.973 46 K CA -0.844 55.442 56.287 -0.002 0.000 0.898 46 K CB 0.956 33.453 32.500 -0.005 0.000 1.057 46 K HN 0.032 nan 8.250 nan 0.000 0.447 47 K N 1.337 121.737 120.400 0.000 0.000 2.382 47 K HA -0.276 4.044 4.320 0.000 0.000 0.225 47 K C -0.925 175.675 176.600 0.001 0.000 0.701 47 K CA 2.935 59.222 56.287 0.001 0.000 1.137 47 K CB -2.092 30.407 32.500 -0.001 0.000 0.818 47 K HN 0.883 nan 8.250 nan 0.000 0.706 48 P HA -0.178 nan 4.420 nan 0.000 0.217 48 P C -0.331 176.970 177.300 0.002 0.000 1.151 48 P CA 1.696 64.796 63.100 -0.000 0.000 0.849 48 P CB -0.216 31.483 31.700 -0.002 0.000 0.787 49 N N -0.878 117.823 118.700 0.002 0.000 2.482 49 N HA 0.373 5.113 4.740 0.000 0.000 0.279 49 N C -0.618 174.897 175.510 0.008 0.000 1.182 49 N CA -0.485 52.568 53.050 0.005 0.000 0.969 49 N CB 1.025 39.514 38.487 0.003 0.000 1.201 49 N HN -0.091 nan 8.380 nan 0.000 0.523 50 S N -0.026 115.682 115.700 0.012 0.000 2.566 50 S HA 0.766 5.236 4.470 0.000 0.000 0.273 50 S C -1.739 172.874 174.600 0.022 0.000 1.157 50 S CA -0.302 57.907 58.200 0.016 0.000 0.938 50 S CB 0.982 64.190 63.200 0.013 0.000 1.087 50 S HN 0.811 nan 8.310 nan 0.000 0.474 51 A N 3.295 126.131 122.820 0.027 0.000 2.437 51 A HA 0.453 4.773 4.320 0.000 0.000 0.296 51 A C -2.106 175.504 177.584 0.043 0.000 0.974 51 A CA -0.770 51.289 52.037 0.035 0.000 0.592 51 A CB 0.167 19.193 19.000 0.043 0.000 1.405 51 A HN 0.786 nan 8.150 nan 0.000 0.478 52 L N 1.345 122.597 121.223 0.049 0.000 2.589 52 L HA 0.360 4.700 4.340 0.000 0.000 0.244 52 L C 0.704 177.620 176.870 0.077 0.000 1.159 52 L CA -0.418 54.454 54.840 0.054 0.000 1.074 52 L CB 0.152 42.236 42.059 0.041 0.000 1.391 52 L HN 0.685 nan 8.230 nan 0.000 0.423 53 R N 1.337 121.899 120.500 0.104 0.000 2.537 53 R HA -0.000 4.340 4.340 0.000 0.000 0.281 53 R C -0.232 176.153 176.300 0.142 0.000 0.988 53 R CA 0.311 56.520 56.100 0.182 0.000 1.077 53 R CB 0.354 30.778 30.300 0.207 0.000 0.932 53 R HN 0.115 nan 8.270 nan 0.000 0.409 54 K N 2.428 122.872 120.400 0.073 0.000 2.262 54 K HA 0.306 4.626 4.320 0.000 0.000 0.282 54 K C -0.977 175.532 176.600 -0.152 0.000 1.066 54 K CA -0.226 56.026 56.287 -0.059 0.000 0.901 54 K CB 1.473 33.902 32.500 -0.118 0.000 1.089 54 K HN 0.212 nan 8.250 nan 0.000 0.476 55 V N 1.134 121.024 119.914 -0.041 0.000 3.001 55 V HA 0.869 4.989 4.120 0.000 0.000 0.314 55 V C -0.766 175.305 176.094 -0.039 0.000 1.099 55 V CA -1.173 61.116 62.300 -0.018 0.000 0.989 55 V CB 2.124 33.990 31.823 0.071 0.000 1.040 55 V HN 0.768 nan 8.190 nan 0.000 0.434 56 A N 1.996 124.797 122.820 -0.032 0.000 2.414 56 A HA 0.849 5.169 4.320 0.000 0.000 0.306 56 A C -1.027 176.559 177.584 0.004 0.000 1.054 56 A CA -0.785 51.237 52.037 -0.025 0.000 0.724 56 A CB 1.775 20.741 19.000 -0.058 0.000 1.267 56 A HN 0.714 nan 8.150 nan 0.000 0.418 57 K N 1.565 121.966 120.400 0.002 0.000 2.253 57 K HA 0.565 4.885 4.320 0.000 0.000 0.277 57 K C -1.258 175.340 176.600 -0.003 0.000 1.053 57 K CA -0.035 56.257 56.287 0.008 0.000 0.892 57 K CB 0.814 33.316 32.500 0.004 0.000 1.102 57 K HN 0.426 nan 8.250 nan 0.000 0.469 58 V N 4.901 124.815 119.914 0.001 0.000 2.513 58 V HA 0.463 4.583 4.120 0.000 0.000 0.299 58 V C -0.135 175.957 176.094 -0.004 0.000 1.035 58 V CA -0.960 61.335 62.300 -0.007 0.000 0.889 58 V CB 1.528 33.345 31.823 -0.010 0.000 0.988 58 V HN 0.695 nan 8.190 nan 0.000 0.440 59 R N 4.415 124.914 120.500 -0.002 0.000 2.204 59 R HA 0.433 4.773 4.340 0.000 0.000 0.341 59 R C -0.967 175.340 176.300 0.013 0.000 1.035 59 R CA -0.651 55.455 56.100 0.009 0.000 0.887 59 R CB 0.415 30.717 30.300 0.003 0.000 1.114 59 R HN 0.507 nan 8.270 nan 0.000 0.473 60 L N 3.347 124.585 121.223 0.024 0.000 2.436 60 L HA 0.118 4.458 4.340 0.000 0.000 0.265 60 L C 1.959 178.851 176.870 0.037 0.000 1.168 60 L CA 0.427 55.279 54.840 0.020 0.000 0.815 60 L CB 1.205 43.265 42.059 0.000 0.000 1.109 60 L HN 0.787 nan 8.230 nan 0.000 0.462 61 T N -3.038 111.532 114.554 0.027 0.000 3.007 61 T HA -0.102 4.248 4.350 0.000 0.000 0.270 61 T C 1.369 176.096 174.700 0.045 0.000 1.107 61 T CA 0.943 63.060 62.100 0.029 0.000 1.118 61 T CB -0.216 68.667 68.868 0.025 0.000 0.889 61 T HN 0.614 nan 8.240 nan 0.000 0.506 62 S N 0.359 116.089 115.700 0.051 0.000 2.650 62 S HA 0.422 4.892 4.470 0.000 0.000 0.219 62 S C 1.890 176.615 174.600 0.208 0.000 0.960 62 S CA 0.186 58.434 58.200 0.079 0.000 0.925 62 S CB -0.834 62.353 63.200 -0.023 0.000 0.775 62 S HN 1.175 nan 8.310 nan 0.000 0.525 63 G N -0.249 108.644 108.800 0.155 0.000 2.179 63 G HA2 -0.278 3.682 3.960 0.000 0.000 0.260 63 G HA3 -0.278 3.682 3.960 0.000 0.000 0.260 63 G C -0.163 174.820 174.900 0.138 0.000 0.977 63 G CA 0.366 45.542 45.100 0.127 0.000 0.641 63 G HN 0.550 nan 8.290 nan 0.000 0.533 64 Y N 0.170 120.453 120.300 -0.028 0.000 2.403 64 Y HA 0.619 5.169 4.550 0.000 0.000 0.323 64 Y C 0.641 176.515 175.900 -0.043 0.000 1.226 64 Y CA -1.069 57.011 58.100 -0.034 0.000 1.235 64 Y CB 1.477 39.906 38.460 -0.052 0.000 1.248 64 Y HN 0.189 nan 8.280 nan 0.000 0.489 65 E N 2.272 122.539 120.200 0.110 0.000 2.518 65 E HA 0.536 4.886 4.350 0.000 0.000 0.240 65 E C -1.826 174.812 176.600 0.064 0.000 0.996 65 E CA -0.572 55.861 56.400 0.054 0.000 0.768 65 E CB 0.596 30.307 29.700 0.019 0.000 1.329 65 E HN 0.494 nan 8.360 nan 0.000 0.408 66 V N 1.002 120.945 119.914 0.048 0.000 3.019 66 V HA 0.718 4.838 4.120 0.000 0.000 0.317 66 V C 0.146 176.278 176.094 0.062 0.000 1.094 66 V CA -0.469 61.873 62.300 0.069 0.000 1.000 66 V CB 1.515 33.355 31.823 0.028 0.000 1.060 66 V HN 0.582 nan 8.190 nan 0.000 0.443 67 T N 0.726 115.349 114.554 0.114 0.000 2.845 67 T HA 0.825 5.175 4.350 0.000 0.000 0.288 67 T C -0.118 174.677 174.700 0.158 0.000 0.980 67 T CA 0.151 62.312 62.100 0.103 0.000 1.071 67 T CB 1.069 69.992 68.868 0.092 0.000 0.941 67 T HN 1.934 nan 8.240 nan 0.000 0.487 68 A N 2.896 125.785 122.820 0.114 0.000 2.401 68 A HA 0.641 4.961 4.320 0.000 0.000 0.310 68 A C -1.147 176.490 177.584 0.088 0.000 1.075 68 A CA -0.963 51.161 52.037 0.145 0.000 0.746 68 A CB 1.061 20.128 19.000 0.111 0.000 1.277 68 A HN 0.898 nan 8.150 nan 0.000 0.425 69 Y N 1.246 121.477 120.300 -0.115 0.000 2.336 69 Y HA 0.531 5.081 4.550 0.000 0.000 0.331 69 Y C 0.003 175.776 175.900 -0.211 0.000 1.211 69 Y CA -0.379 57.578 58.100 -0.238 0.000 1.346 69 Y CB 0.717 38.863 38.460 -0.523 0.000 1.271 69 Y HN 0.479 nan 8.280 nan 0.000 0.538 70 I N 8.464 128.491 120.570 -0.904 0.000 2.479 70 I HA 0.237 4.407 4.170 0.000 0.000 0.279 70 I C -2.195 173.452 176.117 -0.784 0.000 1.102 70 I CA -2.003 58.897 61.300 -0.668 0.000 1.196 70 I CB 0.438 38.039 38.000 -0.665 0.000 1.427 70 I HN 0.438 nan 8.210 nan 0.000 0.503 71 P HA 0.185 nan 4.420 nan 0.000 0.269 71 P C 0.320 177.713 177.300 0.155 0.000 1.217 71 P CA 0.630 63.780 63.100 0.083 0.000 0.783 71 P CB 0.922 32.880 31.700 0.429 0.000 0.898 72 G N 1.164 110.104 108.800 0.234 0.000 2.699 72 G HA2 -0.179 3.781 3.960 0.000 0.000 0.686 72 G HA3 -0.179 3.781 3.960 0.000 0.000 0.686 72 G C 0.448 175.349 174.900 0.003 0.000 1.301 72 G CA -0.077 45.054 45.100 0.051 0.000 0.816 72 G HN 0.474 nan 8.290 nan 0.000 0.595 73 E N 0.282 120.455 120.200 -0.045 0.000 2.046 73 E HA 0.081 4.431 4.350 0.000 0.000 0.190 73 E C 2.479 179.087 176.600 0.013 0.000 0.982 73 E CA 1.075 57.466 56.400 -0.015 0.000 0.800 73 E CB -0.224 29.453 29.700 -0.038 0.000 0.756 73 E HN 0.854 nan 8.360 nan 0.000 0.449 74 G N 0.126 108.935 108.800 0.015 0.000 2.199 74 G HA2 -0.181 3.779 3.960 0.000 0.000 0.207 74 G HA3 -0.181 3.779 3.960 0.000 0.000 0.207 74 G C -0.303 174.669 174.900 0.120 0.000 1.564 74 G CA 0.754 45.879 45.100 0.042 0.000 1.023 74 G HN 0.610 nan 8.290 nan 0.000 0.445 75 H N -0.836 118.225 119.070 -0.014 0.000 6.256 75 H HA -0.142 4.414 4.556 0.000 0.000 0.877 75 H C -1.122 174.199 175.328 -0.012 0.000 1.951 75 H CA 0.095 56.132 56.048 -0.019 0.000 1.386 75 H CB -1.008 28.728 29.762 -0.044 0.000 4.629 75 H HN 0.716 nan 8.280 nan 0.000 0.686 76 N N 6.365 125.226 118.700 0.268 0.000 2.646 76 N HA 0.211 4.951 4.740 0.000 0.000 0.303 76 N C -1.075 174.536 175.510 0.169 0.000 1.921 76 N CA -0.476 52.617 53.050 0.071 0.000 0.872 76 N CB 0.522 39.039 38.487 0.050 0.000 1.327 76 N HN 0.342 nan 8.380 nan 0.000 0.492 77 L N 0.511 121.950 121.223 0.360 0.000 2.309 77 L HA 0.474 4.814 4.340 0.000 0.000 0.282 77 L C 0.191 177.174 176.870 0.188 0.000 1.036 77 L CA -0.488 54.515 54.840 0.273 0.000 0.806 77 L CB 1.732 43.922 42.059 0.218 0.000 1.220 77 L HN 0.118 nan 8.230 nan 0.000 0.429 78 Q N 0.673 120.535 119.800 0.102 0.000 2.552 78 Q HA 0.195 4.535 4.340 0.000 0.000 0.289 78 Q C -0.026 175.989 176.000 0.025 0.000 1.097 78 Q CA -0.847 54.994 55.803 0.063 0.000 0.812 78 Q CB 1.975 30.751 28.738 0.063 0.000 1.460 78 Q HN 0.497 nan 8.270 nan 0.000 0.452 79 E N 0.209 120.395 120.200 -0.022 0.000 2.516 79 E HA -0.218 4.132 4.350 0.000 0.000 0.206 79 E C -0.039 176.288 176.600 -0.455 0.000 1.107 79 E CA 0.985 57.273 56.400 -0.187 0.000 0.903 79 E CB 0.179 29.760 29.700 -0.198 0.000 0.838 79 E HN 0.444 nan 8.360 nan 0.000 0.574 80 H N -1.861 117.219 119.070 0.016 0.000 3.566 80 H HA 0.125 4.681 4.556 0.000 0.000 0.259 80 H C -0.280 175.052 175.328 0.006 0.000 1.184 80 H CA -0.172 55.880 56.048 0.006 0.000 1.107 80 H CB 0.568 30.331 29.762 0.001 0.000 1.726 80 H HN -0.091 nan 8.280 nan 0.000 0.743 81 S N 1.995 117.748 115.700 0.088 0.000 2.515 81 S HA 0.103 4.573 4.470 0.000 0.000 0.285 81 S C 0.775 175.407 174.600 0.054 0.000 1.265 81 S CA -0.114 58.130 58.200 0.074 0.000 1.079 81 S CB 1.292 64.537 63.200 0.074 0.000 0.877 81 S HN 0.026 nan 8.310 nan 0.000 0.493 82 V N 5.141 125.078 119.914 0.039 0.000 2.530 82 V HA 0.519 4.639 4.120 0.000 0.000 0.282 82 V C 0.346 176.502 176.094 0.103 0.000 1.048 82 V CA -0.094 62.202 62.300 -0.006 0.000 0.997 82 V CB 1.307 33.043 31.823 -0.145 0.000 0.987 82 V HN 0.661 nan 8.190 nan 0.000 0.477 83 V N 5.640 125.656 119.914 0.169 0.000 3.232 83 V HA 0.610 4.730 4.120 0.000 0.000 0.303 83 V C -1.579 174.748 176.094 0.388 0.000 1.311 83 V CA -0.819 61.682 62.300 0.336 0.000 1.061 83 V CB 2.524 34.437 31.823 0.149 0.000 1.085 83 V HN 0.723 nan 8.190 nan 0.000 0.447 84 L N 3.758 125.124 121.223 0.239 0.000 2.282 84 L HA 0.639 4.979 4.340 0.000 0.000 0.288 84 L C -0.397 176.541 176.870 0.114 0.000 1.033 84 L CA 0.274 55.184 54.840 0.117 0.000 0.807 84 L CB 1.095 43.037 42.059 -0.196 0.000 1.209 84 L HN 0.564 nan 8.230 nan 0.000 0.423 85 I N 5.055 125.715 120.570 0.150 0.000 2.577 85 I HA 0.405 4.575 4.170 0.000 0.000 0.300 85 I C 0.917 177.203 176.117 0.282 0.000 0.990 85 I CA -0.316 61.081 61.300 0.161 0.000 1.283 85 I CB 1.391 39.412 38.000 0.034 0.000 1.411 85 I HN 0.759 nan 8.210 nan 0.000 0.515 86 R N 3.136 123.813 120.500 0.293 0.000 2.556 86 R HA 0.399 4.739 4.340 0.000 0.000 0.276 86 R C 0.285 176.656 176.300 0.118 0.000 0.931 86 R CA 0.230 56.469 56.100 0.232 0.000 1.061 86 R CB 0.773 31.280 30.300 0.345 0.000 1.432 86 R HN 0.804 nan 8.270 nan 0.000 0.547 87 G N -0.250 108.716 108.800 0.275 0.000 3.172 87 G HA2 0.310 4.270 3.960 0.000 0.000 0.686 87 G HA3 0.310 4.270 3.960 0.000 0.000 0.686 87 G C -0.051 174.848 174.900 -0.001 0.000 1.009 87 G CA -0.413 44.763 45.100 0.127 0.000 0.787 87 G HN 0.972 nan 8.290 nan 0.000 0.559 88 G N 1.391 110.161 108.800 -0.050 0.000 2.163 88 G HA2 0.645 4.605 3.960 0.000 0.000 0.191 88 G HA3 0.645 4.605 3.960 0.000 0.000 0.191 88 G C -0.258 174.681 174.900 0.065 0.000 1.517 88 G CA 0.417 45.462 45.100 -0.092 0.000 1.024 88 G HN 2.000 nan 8.290 nan 0.000 0.664 89 R N 0.061 120.541 120.500 -0.034 0.000 2.517 89 R HA 0.826 5.166 4.340 0.000 0.000 0.250 89 R C -0.401 175.917 176.300 0.030 0.000 1.213 89 R CA -0.860 55.227 56.100 -0.022 0.000 1.146 89 R CB 0.424 30.664 30.300 -0.101 0.000 1.279 89 R HN 0.584 nan 8.270 nan 0.000 0.597 90 V N 1.296 121.176 119.914 -0.057 0.000 2.380 90 V HA 0.210 4.330 4.120 0.000 0.000 0.286 90 V C 0.829 176.863 176.094 -0.099 0.000 1.015 90 V CA -0.882 61.341 62.300 -0.129 0.000 0.834 90 V CB 1.266 32.904 31.823 -0.308 0.000 1.009 90 V HN 0.782 nan 8.190 nan 0.000 0.428 91 K N 2.377 122.731 120.400 -0.076 0.000 2.189 91 K HA -0.217 4.103 4.320 0.000 0.000 0.207 91 K C 1.190 177.758 176.600 -0.054 0.000 1.046 91 K CA 1.927 58.180 56.287 -0.057 0.000 0.928 91 K CB 0.077 32.550 32.500 -0.045 0.000 0.720 91 K HN 0.697 nan 8.250 nan 0.000 0.458 92 D N -0.544 119.814 120.400 -0.069 0.000 2.305 92 D HA 0.044 4.684 4.640 0.000 0.000 0.206 92 D C 0.115 176.388 176.300 -0.045 0.000 0.974 92 D CA 0.349 54.317 54.000 -0.053 0.000 0.871 92 D CB 0.301 41.068 40.800 -0.056 0.000 0.947 92 D HN 0.129 nan 8.370 nan 0.000 0.516 93 L N 1.794 122.980 121.223 -0.061 0.000 2.371 93 L HA 0.361 4.701 4.340 0.000 0.000 0.262 93 L C -2.374 174.482 176.870 -0.023 0.000 1.054 93 L CA -1.840 52.979 54.840 -0.034 0.000 0.924 93 L CB 1.345 43.382 42.059 -0.036 0.000 1.295 93 L HN -0.364 nan 8.230 nan 0.000 0.441 94 P HA 0.026 nan 4.420 nan 0.000 0.262 94 P C 0.981 178.284 177.300 0.004 0.000 1.182 94 P CA 0.927 64.022 63.100 -0.008 0.000 0.761 94 P CB 0.907 32.605 31.700 -0.003 0.000 0.795 95 G N 1.439 110.243 108.800 0.006 0.000 2.258 95 G HA2 -0.211 3.749 3.960 0.000 0.000 0.233 95 G HA3 -0.211 3.749 3.960 0.000 0.000 0.233 95 G C -0.032 174.894 174.900 0.043 0.000 1.006 95 G CA -0.124 44.993 45.100 0.029 0.000 0.620 95 G HN 0.518 nan 8.290 nan 0.000 0.511 96 V N 1.442 121.369 119.914 0.022 0.000 2.353 96 V HA 0.543 4.663 4.120 0.000 0.000 0.264 96 V C 1.115 177.194 176.094 -0.025 0.000 1.049 96 V CA 0.144 62.467 62.300 0.039 0.000 0.896 96 V CB 0.993 32.832 31.823 0.027 0.000 1.025 96 V HN 0.415 nan 8.190 nan 0.000 0.475 97 R N 2.652 123.104 120.500 -0.079 0.000 2.476 97 R HA 0.341 4.681 4.340 0.000 0.000 0.276 97 R C -0.797 175.141 176.300 -0.603 0.000 0.941 97 R CA 0.043 55.915 56.100 -0.381 0.000 1.088 97 R CB 0.581 30.532 30.300 -0.583 0.000 1.216 97 R HN 0.662 nan 8.270 nan 0.000 0.533 98 Y N -1.432 118.928 120.300 0.100 0.000 2.581 98 Y HA 0.453 5.003 4.550 0.000 0.000 0.345 98 Y C -0.210 175.816 175.900 0.211 0.000 1.036 98 Y CA -1.432 56.753 58.100 0.141 0.000 1.042 98 Y CB 1.160 39.669 38.460 0.083 0.000 1.289 98 Y HN -0.134 nan 8.280 nan 0.000 0.471 99 H N 0.803 120.012 119.070 0.231 0.000 2.524 99 H HA 0.547 5.103 4.556 0.000 0.000 0.353 99 H C -0.746 174.674 175.328 0.152 0.000 1.136 99 H CA -0.722 55.443 56.048 0.194 0.000 1.193 99 H CB 1.407 31.256 29.762 0.146 0.000 1.558 99 H HN 0.528 nan 8.280 nan 0.000 0.515 100 I N 2.918 123.588 120.570 0.167 0.000 2.395 100 I HA 0.079 4.249 4.170 0.000 0.000 0.289 100 I C -0.174 175.999 176.117 0.093 0.000 1.023 100 I CA -0.635 60.724 61.300 0.097 0.000 1.350 100 I CB 1.021 39.025 38.000 0.007 0.000 1.409 100 I HN 0.203 nan 8.210 nan 0.000 0.507 101 V N 7.867 127.819 119.914 0.063 0.000 2.455 101 V HA 0.192 4.312 4.120 0.000 0.000 0.273 101 V C 0.635 176.712 176.094 -0.028 0.000 1.045 101 V CA -0.482 61.822 62.300 0.006 0.000 0.976 101 V CB 0.371 32.152 31.823 -0.070 0.000 0.993 101 V HN 0.651 nan 8.190 nan 0.000 0.475 102 R N 3.476 123.970 120.500 -0.010 0.000 2.441 102 R HA 0.504 4.844 4.340 0.000 0.000 0.284 102 R C 1.216 177.504 176.300 -0.019 0.000 1.070 102 R CA 0.402 56.508 56.100 0.009 0.000 1.047 102 R CB 0.857 31.201 30.300 0.073 0.000 1.016 102 R HN 1.054 nan 8.270 nan 0.000 0.477 103 G N 0.681 109.473 108.800 -0.014 0.000 2.176 103 G HA2 -0.235 3.725 3.960 0.000 0.000 0.232 103 G HA3 -0.235 3.725 3.960 0.000 0.000 0.232 103 G C -0.220 174.631 174.900 -0.083 0.000 0.986 103 G CA -0.188 44.893 45.100 -0.032 0.000 0.643 103 G HN 0.425 nan 8.290 nan 0.000 0.522 104 V N 0.661 120.499 119.914 -0.127 0.000 2.588 104 V HA 0.744 4.864 4.120 0.000 0.000 0.304 104 V C 0.799 176.802 176.094 -0.152 0.000 1.042 104 V CA -0.276 61.862 62.300 -0.270 0.000 0.877 104 V CB 0.971 32.494 31.823 -0.500 0.000 0.996 104 V HN 0.569 nan 8.190 nan 0.000 0.425 105 Y N 1.480 121.766 120.300 -0.023 0.000 2.904 105 Y HA -0.353 4.197 4.550 0.000 0.000 0.466 105 Y C 1.233 177.134 175.900 0.001 0.000 1.202 105 Y CA 0.544 58.638 58.100 -0.010 0.000 2.492 105 Y CB -0.790 37.664 38.460 -0.009 0.000 1.237 105 Y HN 0.597 nan 8.280 nan 0.000 0.633 106 D N 1.134 121.667 120.400 0.221 0.000 2.363 106 D HA 0.221 4.861 4.640 0.000 0.000 0.226 106 D C 0.229 176.590 176.300 0.102 0.000 1.020 106 D CA 1.060 55.133 54.000 0.121 0.000 0.892 106 D CB -0.226 40.629 40.800 0.092 0.000 0.900 106 D HN 0.508 nan 8.370 nan 0.000 0.531 107 A N 0.890 123.772 122.820 0.102 0.000 2.415 107 A HA 0.588 4.908 4.320 0.000 0.000 0.309 107 A C 0.560 178.177 177.584 0.054 0.000 1.356 107 A CA -0.518 51.561 52.037 0.070 0.000 0.998 107 A CB 0.096 19.124 19.000 0.046 0.000 1.145 107 A HN 0.123 nan 8.150 nan 0.000 0.545 108 A N 2.608 125.465 122.820 0.063 0.000 2.483 108 A HA 0.526 4.846 4.320 0.000 0.000 0.238 108 A C 0.995 178.611 177.584 0.053 0.000 1.070 108 A CA 0.383 52.451 52.037 0.052 0.000 0.770 108 A CB 0.010 19.041 19.000 0.052 0.000 1.008 108 A HN 1.490 nan 8.150 nan 0.000 0.497 109 G N 0.078 108.906 108.800 0.045 0.000 2.527 109 G HA2 0.443 4.403 3.960 0.000 0.000 0.248 109 G HA3 0.443 4.403 3.960 0.000 0.000 0.248 109 G C -0.066 174.875 174.900 0.068 0.000 1.231 109 G CA -0.484 44.652 45.100 0.060 0.000 0.838 109 G HN 0.843 nan 8.290 nan 0.000 0.570 110 V N 1.725 121.696 119.914 0.096 0.000 2.493 110 V HA 0.036 4.156 4.120 0.000 0.000 0.292 110 V C 0.834 176.947 176.094 0.031 0.000 1.016 110 V CA 0.105 62.439 62.300 0.058 0.000 1.097 110 V CB 0.516 32.358 31.823 0.032 0.000 0.947 110 V HN 0.690 nan 8.190 nan 0.000 0.479 111 K N 3.605 124.016 120.400 0.017 0.000 2.237 111 K HA 0.274 4.594 4.320 0.000 0.000 0.270 111 K C 0.532 177.131 176.600 -0.003 0.000 1.015 111 K CA 0.098 56.391 56.287 0.010 0.000 0.949 111 K CB 0.352 32.857 32.500 0.008 0.000 0.976 111 K HN 0.722 nan 8.250 nan 0.000 0.472 112 D N 0.158 120.557 120.400 -0.001 0.000 2.946 112 D HA -0.191 4.449 4.640 0.000 0.000 0.202 112 D C -0.605 175.687 176.300 -0.014 0.000 1.068 112 D CA 0.723 54.719 54.000 -0.007 0.000 1.011 112 D CB -0.427 40.366 40.800 -0.011 0.000 1.105 112 D HN 0.383 nan 8.370 nan 0.000 0.425 113 R N 0.724 121.216 120.500 -0.014 0.000 2.449 113 R HA 0.148 4.488 4.340 0.000 0.000 0.296 113 R C 1.244 177.544 176.300 -0.001 0.000 1.047 113 R CA 0.569 56.655 56.100 -0.025 0.000 1.018 113 R CB 0.481 30.773 30.300 -0.014 0.000 0.962 113 R HN 0.260 nan 8.270 nan 0.000 0.428 114 K N 2.267 122.665 120.400 -0.005 0.000 2.440 114 K HA 0.144 4.464 4.320 0.000 0.000 0.207 114 K C 0.772 177.382 176.600 0.017 0.000 1.112 114 K CA -0.019 56.272 56.287 0.008 0.000 1.036 114 K CB 0.957 33.458 32.500 0.002 0.000 0.935 114 K HN 0.372 nan 8.250 nan 0.000 0.564 115 K N 0.511 120.923 120.400 0.021 0.000 3.216 115 K HA 0.184 4.504 4.320 0.000 0.000 0.207 115 K C 0.991 177.633 176.600 0.070 0.000 1.115 115 K CA 0.154 56.462 56.287 0.036 0.000 1.370 115 K CB -0.028 32.488 32.500 0.027 0.000 1.892 115 K HN -0.236 nan 8.250 nan 0.000 0.473 116 S N 2.662 118.430 115.700 0.112 0.000 3.054 116 S HA 0.058 4.528 4.470 0.000 0.000 0.243 116 S C 1.090 175.818 174.600 0.213 0.000 1.013 116 S CA 0.206 58.504 58.200 0.163 0.000 1.119 116 S CB -0.493 62.848 63.200 0.236 0.000 0.838 116 S HN 0.230 nan 8.310 nan 0.000 0.505 117 R N 1.646 122.237 120.500 0.151 0.000 2.196 117 R HA -0.227 4.113 4.340 0.000 0.000 0.259 117 R C 2.567 178.936 176.300 0.116 0.000 1.154 117 R CA 1.939 58.123 56.100 0.141 0.000 0.976 117 R CB -0.827 29.518 30.300 0.076 0.000 0.888 117 R HN 0.659 nan 8.270 nan 0.000 0.453 118 S N 0.517 116.256 115.700 0.066 0.000 2.419 118 S HA -0.110 4.360 4.470 0.000 0.000 0.233 118 S C 0.652 175.242 174.600 -0.016 0.000 1.016 118 S CA 0.745 58.957 58.200 0.020 0.000 0.974 118 S CB -0.011 63.193 63.200 0.006 0.000 0.786 118 S HN 0.212 nan 8.310 nan 0.000 0.492 119 K N -0.104 120.272 120.400 -0.040 0.000 2.098 119 K HA 0.414 4.734 4.320 0.000 0.000 0.257 119 K C -0.336 176.143 176.600 -0.201 0.000 0.999 119 K CA -0.377 55.753 56.287 -0.262 0.000 0.924 119 K CB 0.242 32.469 32.500 -0.455 0.000 1.028 119 K HN 0.262 nan 8.250 nan 0.000 0.466 120 Y N -0.713 119.606 120.300 0.032 0.000 4.929 120 Y HA -0.266 4.284 4.550 0.000 0.000 0.253 120 Y C 0.869 176.775 175.900 0.010 0.000 0.946 120 Y CA 0.600 58.716 58.100 0.027 0.000 1.905 120 Y CB -2.069 36.410 38.460 0.031 0.000 1.400 120 Y HN 1.026 nan 8.280 nan 0.000 0.531 121 G N 1.506 110.351 108.800 0.076 0.000 2.325 121 G HA2 -0.103 3.857 3.960 0.000 0.000 0.274 121 G HA3 -0.103 3.857 3.960 0.000 0.000 0.274 121 G C -0.232 174.702 174.900 0.058 0.000 0.921 121 G CA 0.845 45.969 45.100 0.039 0.000 1.340 121 G HN 0.565 nan 8.290 nan 0.000 0.447 122 T N 1.912 116.506 114.554 0.066 0.000 2.847 122 T HA 0.447 4.797 4.350 0.000 0.000 0.291 122 T C 0.514 175.235 174.700 0.035 0.000 0.998 122 T CA -0.793 61.339 62.100 0.053 0.000 0.967 122 T CB 1.530 70.437 68.868 0.066 0.000 0.954 122 T HN 0.541 nan 8.240 nan 0.000 0.441 123 K N 1.795 122.208 120.400 0.022 0.000 2.286 123 K HA 0.179 4.499 4.320 0.000 0.000 0.256 123 K C 0.514 177.124 176.600 0.016 0.000 0.999 123 K CA -0.344 55.952 56.287 0.015 0.000 0.908 123 K CB 0.671 33.177 32.500 0.010 0.000 0.981 123 K HN 0.402 nan 8.250 nan 0.000 0.500 124 K N 3.199 123.606 120.400 0.012 0.000 2.349 124 K HA 0.106 4.426 4.320 0.000 0.000 0.288 124 K C -2.010 174.596 176.600 0.009 0.000 1.058 124 K CA -1.377 54.917 56.287 0.012 0.000 0.953 124 K CB 0.434 32.940 32.500 0.010 0.000 0.997 124 K HN 0.361 nan 8.250 nan 0.000 0.477 125 P HA 0.116 nan 4.420 nan 0.000 0.278 125 P C -1.540 175.763 177.300 0.006 0.000 1.238 125 P CA -0.676 62.428 63.100 0.007 0.000 0.794 125 P CB 0.811 32.515 31.700 0.007 0.000 0.955 126 K N 1.095 121.498 120.400 0.005 0.000 2.416 126 K HA 0.158 4.478 4.320 0.000 0.000 0.283 126 K C 0.258 176.860 176.600 0.004 0.000 1.037 126 K CA 0.033 56.322 56.287 0.004 0.000 0.995 126 K CB -0.094 32.408 32.500 0.003 0.000 0.938 126 K HN 0.515 nan 8.250 nan 0.000 0.475 127 E N 1.662 121.864 120.200 0.004 0.000 2.171 127 E HA 0.715 5.065 4.350 0.000 0.000 0.271 127 E C -0.837 175.765 176.600 0.003 0.000 0.916 127 E CA -1.290 55.112 56.400 0.003 0.000 0.774 127 E CB 1.653 31.355 29.700 0.004 0.000 1.128 127 E HN 0.677 nan 8.360 nan 0.000 0.403 128 A N 1.917 124.739 122.820 0.002 0.000 2.467 128 A HA 0.945 5.265 4.320 0.000 0.000 0.301 128 A C -1.510 176.075 177.584 0.002 0.000 1.126 128 A CA -0.264 51.774 52.037 0.002 0.000 0.632 128 A CB 1.175 20.177 19.000 0.002 0.000 1.331 128 A HN 1.271 nan 8.150 nan 0.000 0.482 129 A N 0.000 122.821 122.820 0.001 0.000 2.254 129 A HA 0.000 4.320 4.320 0.000 0.000 0.244 129 A CA 0.000 nan 52.037 nan 0.000 0.836 129 A CB 0.000 19.000 19.000 0.000 0.000 0.831 129 A HN 0.000 nan 8.150 nan 0.000 0.486