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 1je1_1_B DATA FIRST_RESID 2 DATA SEQUENCE NPVHILAKKG EVAERVLVVG DPGRARLLST LLQNPKLTNE NRGFLVYTGK DATA SEQUENCE YNGETVSIAT HGIGGPSIAI VLEELAMLGA NVFIRYGTTG ALVPYINLGE DATA SEQUENCE YIIVTGASYN QGGLFYQYLR DNACVASTPD FELTNKLVTS FSKRNLKYYV DATA SEQUENCE GNVFSSDAFY AEDEEFVKKW SSRGNIAVEM ECATLFTLSK VKGWKSATVL DATA SEQUENCE VVSDNLAKXX XXITKEELEK SVMDGAKAVL DTLTS 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.520 175.510 0.017 0.000 1.280 2 N CA 0.000 53.058 53.050 0.014 0.000 0.885 2 N CB 0.000 38.490 38.487 0.005 0.000 1.341 3 P HA 0.053 nan 4.420 nan 0.000 0.266 3 P C 1.012 178.317 177.300 0.009 0.000 1.195 3 P CA -0.361 62.761 63.100 0.037 0.000 0.768 3 P CB 0.775 32.497 31.700 0.035 0.000 0.838 4 V N -1.221 118.687 119.914 -0.011 0.000 3.528 4 V HA 0.171 4.291 4.120 -0.000 0.000 0.294 4 V C 0.681 176.593 176.094 -0.303 0.000 1.404 4 V CA 0.731 62.936 62.300 -0.158 0.000 1.065 4 V CB -0.828 30.856 31.823 -0.231 0.000 0.904 4 V HN 0.507 nan 8.190 nan 0.000 0.435 5 H N 0.050 119.132 119.070 0.019 0.000 2.373 5 H HA 0.499 5.055 4.556 -0.000 0.000 0.290 5 H C 0.548 175.912 175.328 0.060 0.000 0.989 5 H CA 0.202 56.285 56.048 0.058 0.000 1.250 5 H CB 0.461 30.224 29.762 0.002 0.000 1.477 5 H HN 0.214 nan 8.280 nan 0.000 0.551 6 I N 3.097 123.741 120.570 0.123 0.000 2.291 6 I HA 0.044 4.214 4.170 -0.000 0.000 0.292 6 I C 0.214 176.354 176.117 0.038 0.000 1.064 6 I CA 0.382 61.718 61.300 0.061 0.000 1.269 6 I CB 0.541 38.543 38.000 0.002 0.000 1.418 6 I HN 0.351 nan 8.210 nan 0.000 0.485 7 L N 5.319 126.562 121.223 0.033 0.000 2.688 7 L HA 0.287 4.627 4.340 -0.000 0.000 0.234 7 L C 1.242 178.113 176.870 0.002 0.000 1.192 7 L CA -0.170 54.677 54.840 0.012 0.000 0.984 7 L CB -0.269 41.794 42.059 0.007 0.000 1.232 7 L HN 0.600 nan 8.230 nan 0.000 0.465 8 A N 0.772 123.592 122.820 0.000 0.000 2.425 8 A HA 0.260 4.580 4.320 -0.000 0.000 0.249 8 A C 0.351 177.931 177.584 -0.005 0.000 1.084 8 A CA -0.179 51.853 52.037 -0.008 0.000 0.781 8 A CB 0.227 19.220 19.000 -0.012 0.000 1.019 8 A HN 0.276 nan 8.150 nan 0.000 0.490 9 K N 1.591 121.987 120.400 -0.007 0.000 2.295 9 K HA 0.115 4.435 4.320 -0.000 0.000 0.270 9 K C 0.249 176.846 176.600 -0.004 0.000 1.011 9 K CA -0.290 55.994 56.287 -0.004 0.000 0.953 9 K CB 0.721 33.218 32.500 -0.005 0.000 0.956 9 K HN 0.715 nan 8.250 nan 0.000 0.477 10 K N 0.770 121.168 120.400 -0.002 0.000 2.489 10 K HA -0.083 4.237 4.320 -0.000 0.000 0.278 10 K C 0.737 177.334 176.600 -0.005 0.000 1.000 10 K CA 1.194 57.479 56.287 -0.003 0.000 1.012 10 K CB 0.084 32.584 32.500 0.000 0.000 0.903 10 K HN 0.822 nan 8.250 nan 0.000 0.485 11 G N 3.407 112.202 108.800 -0.008 0.000 2.232 11 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.226 11 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.226 11 G C 0.560 175.456 174.900 -0.008 0.000 0.996 11 G CA 0.280 45.375 45.100 -0.008 0.000 0.626 11 G HN 0.743 nan 8.290 nan 0.000 0.509 12 E N -0.364 119.832 120.200 -0.008 0.000 2.479 12 E HA 0.353 4.703 4.350 -0.000 0.000 0.193 12 E C 0.112 176.707 176.600 -0.008 0.000 1.049 12 E CA 0.234 56.630 56.400 -0.007 0.000 0.870 12 E CB 0.886 30.581 29.700 -0.008 0.000 0.944 12 E HN 0.306 nan 8.360 nan 0.000 0.492 13 V N 1.468 121.374 119.914 -0.014 0.000 2.448 13 V HA 0.445 4.565 4.120 -0.000 0.000 0.295 13 V C 0.057 176.129 176.094 -0.036 0.000 1.025 13 V CA -0.801 61.486 62.300 -0.021 0.000 0.859 13 V CB 1.469 33.278 31.823 -0.024 0.000 0.988 13 V HN 0.122 nan 8.190 nan 0.000 0.431 14 A N 3.232 126.026 122.820 -0.043 0.000 2.313 14 A HA 0.429 4.749 4.320 -0.000 0.000 0.261 14 A C 0.997 178.513 177.584 -0.113 0.000 1.090 14 A CA -0.158 51.842 52.037 -0.061 0.000 0.807 14 A CB 0.274 19.245 19.000 -0.048 0.000 1.055 14 A HN 0.920 nan 8.150 nan 0.000 0.492 15 E N -0.159 119.971 120.200 -0.117 0.000 2.208 15 E HA -0.088 4.262 4.350 -0.000 0.000 0.193 15 E C 0.050 176.498 176.600 -0.253 0.000 0.988 15 E CA 0.737 57.035 56.400 -0.169 0.000 0.828 15 E CB 0.074 29.705 29.700 -0.115 0.000 0.763 15 E HN 0.517 nan 8.360 nan 0.000 0.478 16 R N 0.769 121.156 120.500 -0.189 0.000 2.255 16 R HA 0.386 4.726 4.340 -0.000 0.000 0.326 16 R C -1.047 175.148 176.300 -0.175 0.000 0.986 16 R CA -0.365 55.617 56.100 -0.196 0.000 0.847 16 R CB 1.986 32.216 30.300 -0.117 0.000 1.111 16 R HN -0.160 nan 8.270 nan 0.000 0.452 17 V N 4.538 124.327 119.914 -0.208 0.000 2.638 17 V HA 0.332 4.452 4.120 -0.000 0.000 0.306 17 V C -0.574 175.533 176.094 0.022 0.000 1.052 17 V CA -0.904 61.350 62.300 -0.077 0.000 0.885 17 V CB 2.212 34.017 31.823 -0.030 0.000 0.999 17 V HN 0.636 nan 8.190 nan 0.000 0.424 18 L N 6.304 127.549 121.223 0.037 0.000 2.265 18 L HA 0.748 5.088 4.340 -0.000 0.000 0.289 18 L C -0.389 176.556 176.870 0.125 0.000 1.033 18 L CA -0.518 54.361 54.840 0.065 0.000 0.814 18 L CB 1.345 43.403 42.059 -0.002 0.000 1.203 18 L HN 0.684 nan 8.230 nan 0.000 0.423 19 V N 4.355 124.379 119.914 0.183 0.000 2.483 19 V HA 0.800 4.920 4.120 -0.000 0.000 0.295 19 V C -0.315 175.885 176.094 0.177 0.000 1.035 19 V CA -0.487 61.931 62.300 0.197 0.000 0.896 19 V CB 1.479 33.459 31.823 0.262 0.000 0.986 19 V HN 0.575 nan 8.190 nan 0.000 0.447 20 V N 1.562 121.478 119.914 0.004 0.000 2.962 20 V HA 0.903 5.023 4.120 -0.000 0.000 0.313 20 V C 0.941 176.647 176.094 -0.647 0.000 1.099 20 V CA 0.215 62.421 62.300 -0.156 0.000 0.971 20 V CB 1.404 33.215 31.823 -0.021 0.000 1.028 20 V HN 1.011 nan 8.190 nan 0.000 0.430 21 G N 0.649 109.041 108.800 -0.680 0.000 2.408 21 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.215 21 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.215 21 G C 0.359 175.110 174.900 -0.248 0.000 1.156 21 G CA 0.860 45.564 45.100 -0.659 0.000 0.793 21 G HN 0.834 nan 8.290 nan 0.000 0.535 22 D N 0.293 120.599 120.400 -0.156 0.000 2.295 22 D HA 0.299 4.939 4.640 -0.000 0.000 0.248 22 D C -1.424 174.848 176.300 -0.046 0.000 1.154 22 D CA -2.433 51.517 54.000 -0.084 0.000 0.857 22 D CB 1.896 42.656 40.800 -0.067 0.000 1.117 22 D HN -0.057 nan 8.370 nan 0.000 0.468 23 P HA -0.046 nan 4.420 nan 0.000 0.216 23 P C 1.284 178.607 177.300 0.038 0.000 1.150 23 P CA 1.089 64.198 63.100 0.016 0.000 0.837 23 P CB 0.230 31.922 31.700 -0.014 0.000 0.786 24 G N -0.184 108.620 108.800 0.007 0.000 2.422 24 G HA2 -0.266 3.693 3.960 -0.000 0.000 0.218 24 G HA3 -0.266 3.693 3.960 -0.000 0.000 0.218 24 G C 1.748 176.653 174.900 0.007 0.000 1.146 24 G CA 0.494 45.600 45.100 0.009 0.000 0.769 24 G HN 0.229 nan 8.290 nan 0.000 0.547 25 R N 0.436 120.937 120.500 0.002 0.000 2.090 25 R HA 0.119 4.459 4.340 -0.000 0.000 0.228 25 R C 2.832 179.143 176.300 0.018 0.000 1.110 25 R CA 1.236 57.340 56.100 0.008 0.000 0.973 25 R CB -0.310 29.989 30.300 -0.002 0.000 0.869 25 R HN 0.270 nan 8.270 nan 0.000 0.440 26 A N 1.371 124.216 122.820 0.041 0.000 1.902 26 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 26 A C 2.193 179.753 177.584 -0.040 0.000 1.181 26 A CA 1.496 53.579 52.037 0.078 0.000 0.623 26 A CB -0.603 18.512 19.000 0.191 0.000 0.818 26 A HN 0.404 nan 8.150 nan 0.000 0.443 27 R N -0.823 119.672 120.500 -0.008 0.000 2.073 27 R HA -0.144 4.196 4.340 -0.000 0.000 0.234 27 R C 2.066 178.231 176.300 -0.226 0.000 1.134 27 R CA 1.819 57.814 56.100 -0.174 0.000 0.952 27 R CB -0.451 29.862 30.300 0.022 0.000 0.850 27 R HN 0.420 nan 8.270 nan 0.000 0.433 28 L N 1.126 122.289 121.223 -0.100 0.000 2.046 28 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 28 L C 2.016 178.838 176.870 -0.081 0.000 1.077 28 L CA 1.640 56.437 54.840 -0.071 0.000 0.747 28 L CB -0.303 41.744 42.059 -0.021 0.000 0.896 28 L HN 0.254 nan 8.230 nan 0.000 0.432 29 L N -0.689 120.492 121.223 -0.071 0.000 2.376 29 L HA -0.098 4.242 4.340 -0.000 0.000 0.219 29 L C 2.530 179.333 176.870 -0.112 0.000 1.133 29 L CA 0.979 55.787 54.840 -0.053 0.000 0.816 29 L CB -0.761 41.299 42.059 0.001 0.000 0.933 29 L HN 0.478 nan 8.230 nan 0.000 0.449 30 S N -0.976 114.579 115.700 -0.241 0.000 2.442 30 S HA -0.180 4.290 4.470 -0.000 0.000 0.236 30 S C 1.963 176.464 174.600 -0.166 0.000 1.007 30 S CA 1.405 59.422 58.200 -0.305 0.000 0.965 30 S CB -0.905 61.802 63.200 -0.821 0.000 0.773 30 S HN 0.584 nan 8.310 nan 0.000 0.504 31 T N -0.179 114.297 114.554 -0.131 0.000 3.113 31 T HA 0.214 4.564 4.350 -0.000 0.000 0.263 31 T C 1.426 176.116 174.700 -0.017 0.000 1.143 31 T CA 0.455 62.516 62.100 -0.065 0.000 1.090 31 T CB -0.608 68.228 68.868 -0.053 0.000 0.922 31 T HN 0.449 nan 8.240 nan 0.000 0.521 32 L N -0.221 121.001 121.223 -0.003 0.000 2.509 32 L HA 0.401 4.741 4.340 -0.000 0.000 0.222 32 L C 0.847 177.801 176.870 0.141 0.000 1.123 32 L CA 0.016 54.895 54.840 0.065 0.000 0.856 32 L CB -0.124 41.966 42.059 0.051 0.000 0.985 32 L HN 0.267 nan 8.230 nan 0.000 0.456 33 L N -0.321 120.953 121.223 0.084 0.000 2.416 33 L HA 0.259 4.599 4.340 -0.000 0.000 0.262 33 L C 0.038 176.947 176.870 0.066 0.000 1.093 33 L CA -0.487 54.423 54.840 0.117 0.000 0.801 33 L CB 0.849 42.951 42.059 0.072 0.000 1.191 33 L HN 0.065 nan 8.230 nan 0.000 0.459 34 Q N 1.170 121.005 119.800 0.059 0.000 2.256 34 Q HA 0.155 4.495 4.340 -0.000 0.000 0.254 34 Q C -0.142 175.875 176.000 0.028 0.000 0.916 34 Q CA -0.276 55.540 55.803 0.022 0.000 0.932 34 Q CB 0.887 29.625 28.738 -0.001 0.000 1.207 34 Q HN 0.564 nan 8.270 nan 0.000 0.426 35 N N 1.718 120.431 118.700 0.022 0.000 2.714 35 N HA -0.135 4.605 4.740 -0.000 0.000 0.253 35 N C -2.430 173.108 175.510 0.046 0.000 1.024 35 N CA -0.685 52.382 53.050 0.028 0.000 0.726 35 N CB -0.194 38.306 38.487 0.021 0.000 0.908 35 N HN 0.344 nan 8.380 nan 0.000 0.542 36 P HA 0.094 nan 4.420 nan 0.000 0.268 36 P C -0.679 176.701 177.300 0.133 0.000 1.204 36 P CA 0.540 63.698 63.100 0.096 0.000 0.768 36 P CB 0.652 32.389 31.700 0.061 0.000 0.842 37 K N 2.700 123.195 120.400 0.158 0.000 2.397 37 K HA 0.370 4.690 4.320 -0.000 0.000 0.253 37 K C -0.857 175.806 176.600 0.104 0.000 0.932 37 K CA -1.074 55.285 56.287 0.120 0.000 0.795 37 K CB 1.980 34.515 32.500 0.058 0.000 1.159 37 K HN 0.296 nan 8.250 nan 0.000 0.424 38 L N 3.556 124.792 121.223 0.021 0.000 2.385 38 L HA 0.132 4.472 4.340 -0.000 0.000 0.281 38 L C 1.029 177.798 176.870 -0.168 0.000 1.106 38 L CA 0.660 55.342 54.840 -0.263 0.000 0.856 38 L CB 0.311 42.216 42.059 -0.256 0.000 1.186 38 L HN 0.796 nan 8.230 nan 0.000 0.453 39 T N 0.735 115.186 114.554 -0.172 0.000 3.060 39 T HA 0.258 4.608 4.350 -0.000 0.000 0.249 39 T C 0.569 175.218 174.700 -0.085 0.000 1.079 39 T CA 0.123 62.169 62.100 -0.090 0.000 1.013 39 T CB -0.346 68.493 68.868 -0.050 0.000 0.975 39 T HN 0.553 nan 8.240 nan 0.000 0.518 40 N N -0.259 118.365 118.700 -0.126 0.000 2.446 40 N HA 0.302 5.042 4.740 -0.000 0.000 0.272 40 N C -0.609 174.851 175.510 -0.084 0.000 1.127 40 N CA -0.624 52.384 53.050 -0.070 0.000 0.896 40 N CB 1.835 40.312 38.487 -0.017 0.000 1.658 40 N HN 0.073 nan 8.380 nan 0.000 0.483 41 E N 0.230 120.408 120.200 -0.038 0.000 2.568 41 E HA 0.133 4.483 4.350 -0.000 0.000 0.220 41 E C -0.584 176.016 176.600 -0.000 0.000 0.869 41 E CA -0.315 56.064 56.400 -0.035 0.000 1.268 41 E CB 0.321 29.993 29.700 -0.045 0.000 1.252 41 E HN 0.520 nan 8.360 nan 0.000 0.606 42 N N 2.010 120.729 118.700 0.031 0.000 2.357 42 N HA -0.098 4.642 4.740 -0.000 0.000 0.257 42 N C -0.078 175.484 175.510 0.087 0.000 1.250 42 N CA 0.739 53.821 53.050 0.052 0.000 0.862 42 N CB 0.223 38.750 38.487 0.067 0.000 1.066 42 N HN 0.078 nan 8.380 nan 0.000 0.468 43 R N 2.031 122.540 120.500 0.015 0.000 3.946 43 R HA -0.235 4.105 4.340 -0.000 0.000 0.329 43 R C 0.975 177.068 176.300 -0.345 0.000 1.209 43 R CA 0.797 56.852 56.100 -0.076 0.000 0.909 43 R CB -2.051 28.320 30.300 0.119 0.000 1.355 43 R HN 1.006 nan 8.270 nan 0.000 0.539 44 G N -0.721 107.945 108.800 -0.222 0.000 2.179 44 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.260 44 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.260 44 G C 0.179 174.923 174.900 -0.260 0.000 0.977 44 G CA 0.298 45.240 45.100 -0.263 0.000 0.641 44 G HN 0.350 nan 8.290 nan 0.000 0.533 45 F N 2.200 122.148 119.950 -0.003 0.000 2.679 45 F HA 0.431 4.958 4.527 -0.000 0.000 0.351 45 F C 1.415 177.197 175.800 -0.030 0.000 1.279 45 F CA -0.626 57.370 58.000 -0.007 0.000 1.227 45 F CB 0.075 39.082 39.000 0.011 0.000 1.623 45 F HN 0.003 nan 8.300 nan 0.000 0.666 46 L N 2.741 124.020 121.223 0.093 0.000 2.499 46 L HA 0.164 4.504 4.340 -0.000 0.000 0.273 46 L C -0.094 176.766 176.870 -0.016 0.000 1.195 46 L CA -0.213 54.618 54.840 -0.015 0.000 0.882 46 L CB 0.209 42.289 42.059 0.036 0.000 1.133 46 L HN 0.120 nan 8.230 nan 0.000 0.483 47 V N 3.907 123.711 119.914 -0.183 0.000 2.569 47 V HA 0.387 4.507 4.120 -0.000 0.000 0.301 47 V C -0.866 175.069 176.094 -0.265 0.000 1.044 47 V CA -0.631 61.609 62.300 -0.100 0.000 0.874 47 V CB 1.638 33.440 31.823 -0.036 0.000 1.002 47 V HN 0.398 nan 8.190 nan 0.000 0.424 48 Y N 1.669 121.984 120.300 0.025 0.000 2.446 48 Y HA 0.748 5.298 4.550 -0.000 0.000 0.338 48 Y C 0.588 176.496 175.900 0.013 0.000 1.055 48 Y CA -0.666 57.445 58.100 0.019 0.000 1.101 48 Y CB 2.471 40.942 38.460 0.018 0.000 1.221 48 Y HN 0.530 nan 8.280 nan 0.000 0.460 49 T N 1.576 116.222 114.554 0.154 0.000 2.881 49 T HA 0.761 5.111 4.350 -0.000 0.000 0.290 49 T C -0.081 174.671 174.700 0.086 0.000 1.000 49 T CA -0.712 61.441 62.100 0.089 0.000 0.978 49 T CB 1.669 70.563 68.868 0.042 0.000 0.997 49 T HN 0.980 nan 8.240 nan 0.000 0.443 50 G N 1.872 110.713 108.800 0.069 0.000 2.664 50 G HA2 0.675 4.635 3.960 -0.000 0.000 0.303 50 G HA3 0.675 4.635 3.960 -0.000 0.000 0.303 50 G C -1.805 173.130 174.900 0.059 0.000 1.243 50 G CA -0.769 44.369 45.100 0.063 0.000 0.826 50 G HN 0.573 nan 8.290 nan 0.000 0.498 51 K N -0.983 119.456 120.400 0.066 0.000 2.340 51 K HA 0.657 4.977 4.320 -0.000 0.000 0.244 51 K C -2.080 174.603 176.600 0.138 0.000 0.973 51 K CA -0.789 55.543 56.287 0.074 0.000 0.828 51 K CB 2.836 35.357 32.500 0.034 0.000 1.226 51 K HN 0.542 nan 8.250 nan 0.000 0.437 52 Y N 1.039 121.324 120.300 -0.025 0.000 2.424 52 Y HA 0.110 4.660 4.550 -0.000 0.000 0.323 52 Y C -0.959 174.921 175.900 -0.034 0.000 1.174 52 Y CA -0.729 57.352 58.100 -0.032 0.000 1.060 52 Y CB 1.266 39.703 38.460 -0.039 0.000 1.314 52 Y HN 0.727 nan 8.280 nan 0.000 0.439 53 N N 4.100 122.630 118.700 -0.284 0.000 2.707 53 N HA -0.198 4.542 4.740 -0.000 0.000 0.253 53 N C 0.774 176.264 175.510 -0.034 0.000 0.998 53 N CA 1.989 54.952 53.050 -0.146 0.000 0.751 53 N CB -1.032 37.435 38.487 -0.033 0.000 0.920 53 N HN 1.515 nan 8.380 nan 0.000 0.539 54 G N -1.252 107.525 108.800 -0.038 0.000 2.198 54 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.260 54 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.260 54 G C -0.146 174.758 174.900 0.006 0.000 1.025 54 G CA 0.880 45.970 45.100 -0.016 0.000 0.769 54 G HN 0.635 nan 8.290 nan 0.000 0.507 55 E N -0.853 119.364 120.200 0.029 0.000 2.383 55 E HA 0.652 5.002 4.350 -0.000 0.000 0.275 55 E C -0.094 176.528 176.600 0.038 0.000 0.918 55 E CA -0.350 56.068 56.400 0.029 0.000 0.764 55 E CB 1.169 30.890 29.700 0.035 0.000 1.252 55 E HN 0.071 nan 8.360 nan 0.000 0.449 56 T N 1.425 115.989 114.554 0.017 0.000 2.869 56 T HA 0.560 4.910 4.350 -0.000 0.000 0.295 56 T C -0.665 174.039 174.700 0.006 0.000 0.987 56 T CA -0.354 61.755 62.100 0.015 0.000 1.109 56 T CB 0.511 69.380 68.868 0.002 0.000 0.932 56 T HN 0.207 nan 8.240 nan 0.000 0.518 57 V N 2.235 122.158 119.914 0.014 0.000 2.971 57 V HA 0.594 4.714 4.120 -0.000 0.000 0.309 57 V C -0.415 175.682 176.094 0.006 0.000 1.130 57 V CA -0.927 61.368 62.300 -0.008 0.000 0.964 57 V CB 2.713 34.524 31.823 -0.020 0.000 1.029 57 V HN 0.897 nan 8.190 nan 0.000 0.427 58 S N 2.915 118.612 115.700 -0.005 0.000 2.536 58 S HA 0.763 5.233 4.470 -0.000 0.000 0.298 58 S C -0.789 173.839 174.600 0.046 0.000 1.083 58 S CA -0.514 57.704 58.200 0.030 0.000 0.995 58 S CB 1.662 64.871 63.200 0.016 0.000 1.058 58 S HN 0.532 nan 8.310 nan 0.000 0.488 59 I N 2.200 122.831 120.570 0.101 0.000 2.418 59 I HA 0.616 4.786 4.170 -0.000 0.000 0.287 59 I C -0.189 176.021 176.117 0.155 0.000 1.008 59 I CA -0.542 60.828 61.300 0.116 0.000 1.104 59 I CB 1.478 39.547 38.000 0.115 0.000 1.264 59 I HN 0.667 nan 8.210 nan 0.000 0.438 60 A N 4.207 127.102 122.820 0.125 0.000 2.374 60 A HA 0.786 5.106 4.320 -0.000 0.000 0.317 60 A C -0.347 177.297 177.584 0.099 0.000 1.094 60 A CA -0.512 51.593 52.037 0.113 0.000 0.765 60 A CB 1.457 20.511 19.000 0.090 0.000 1.268 60 A HN 0.570 nan 8.150 nan 0.000 0.438 61 T N 1.487 116.112 114.554 0.118 0.000 2.806 61 T HA 0.411 4.761 4.350 -0.000 0.000 0.290 61 T C 0.648 175.462 174.700 0.191 0.000 0.966 61 T CA 0.300 62.463 62.100 0.106 0.000 1.060 61 T CB 0.383 69.355 68.868 0.173 0.000 0.927 61 T HN 0.837 nan 8.240 nan 0.000 0.485 62 H N 0.556 119.717 119.070 0.151 0.000 2.755 62 H HA 0.542 5.098 4.556 -0.000 0.000 0.273 62 H C 1.002 176.456 175.328 0.210 0.000 1.055 62 H CA -0.193 55.897 56.048 0.071 0.000 1.191 62 H CB -0.236 29.495 29.762 -0.052 0.000 1.536 62 H HN 0.933 nan 8.280 nan 0.000 0.529 63 G N 0.733 109.737 108.800 0.341 0.000 2.642 63 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.231 63 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.231 63 G C -0.575 174.488 174.900 0.272 0.000 1.338 63 G CA -0.193 45.079 45.100 0.286 0.000 0.883 63 G HN 0.400 nan 8.290 nan 0.000 0.570 64 I N 1.852 122.509 120.570 0.146 0.000 2.377 64 I HA 0.610 4.780 4.170 -0.000 0.000 0.293 64 I C 0.844 176.990 176.117 0.047 0.000 0.987 64 I CA 0.351 61.702 61.300 0.084 0.000 1.185 64 I CB 1.075 39.080 38.000 0.007 0.000 1.341 64 I HN 2.106 nan 8.210 nan 0.000 0.455 65 G N 3.612 112.415 108.800 0.006 0.000 2.675 65 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.686 65 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.686 65 G C 0.511 175.360 174.900 -0.086 0.000 1.215 65 G CA -0.443 44.636 45.100 -0.035 0.000 0.777 65 G HN 0.951 nan 8.290 nan 0.000 0.638 66 G N 0.594 109.331 108.800 -0.106 0.000 2.446 66 G HA2 0.020 3.980 3.960 -0.000 0.000 0.217 66 G HA3 0.020 3.980 3.960 -0.000 0.000 0.217 66 G C 0.139 174.951 174.900 -0.147 0.000 1.168 66 G CA 2.088 47.091 45.100 -0.162 0.000 0.771 66 G HN 0.696 nan 8.290 nan 0.000 0.551 67 P HA -0.069 nan 4.420 nan 0.000 0.216 67 P C 2.265 179.514 177.300 -0.084 0.000 1.150 67 P CA 1.699 64.754 63.100 -0.074 0.000 0.837 67 P CB -0.021 31.655 31.700 -0.038 0.000 0.786 68 S N -1.095 114.572 115.700 -0.056 0.000 2.355 68 S HA -0.108 4.362 4.470 -0.000 0.000 0.222 68 S C 1.853 176.375 174.600 -0.130 0.000 1.031 68 S CA 0.751 58.932 58.200 -0.032 0.000 0.993 68 S CB -0.956 62.305 63.200 0.101 0.000 0.859 68 S HN -0.003 nan 8.310 nan 0.000 0.453 69 I N 1.118 121.593 120.570 -0.157 0.000 2.394 69 I HA -0.090 4.080 4.170 -0.000 0.000 0.251 69 I C 2.324 178.285 176.117 -0.260 0.000 1.136 69 I CA 1.130 62.275 61.300 -0.260 0.000 1.425 69 I CB -0.453 37.267 38.000 -0.466 0.000 1.079 69 I HN 0.397 nan 8.210 nan 0.000 0.425 70 A N 1.217 123.914 122.820 -0.205 0.000 1.883 70 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 70 A C 2.217 179.726 177.584 -0.126 0.000 1.186 70 A CA 1.887 53.839 52.037 -0.141 0.000 0.624 70 A CB -0.915 18.053 19.000 -0.053 0.000 0.822 70 A HN 0.506 nan 8.150 nan 0.000 0.444 71 I N -0.518 119.940 120.570 -0.186 0.000 2.163 71 I HA -0.239 3.931 4.170 -0.000 0.000 0.243 71 I C 2.398 178.330 176.117 -0.308 0.000 1.085 71 I CA 1.332 62.474 61.300 -0.262 0.000 1.347 71 I CB -0.316 37.400 38.000 -0.473 0.000 1.044 71 I HN 0.173 nan 8.210 nan 0.000 0.408 72 V N 1.000 120.674 119.914 -0.401 0.000 2.295 72 V HA -0.283 3.837 4.120 -0.000 0.000 0.246 72 V C 2.372 178.277 176.094 -0.315 0.000 1.049 72 V CA 1.755 63.810 62.300 -0.409 0.000 1.024 72 V CB -0.519 31.037 31.823 -0.444 0.000 0.648 72 V HN 0.357 nan 8.190 nan 0.000 0.447 73 L N -0.480 120.520 121.223 -0.373 0.000 2.046 73 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 73 L C 2.741 179.348 176.870 -0.438 0.000 1.077 73 L CA 1.550 56.024 54.840 -0.609 0.000 0.747 73 L CB -0.720 40.937 42.059 -0.670 0.000 0.896 73 L HN 0.348 nan 8.230 nan 0.000 0.432 74 E N 0.246 120.372 120.200 -0.123 0.000 2.085 74 E HA -0.235 4.115 4.350 -0.000 0.000 0.194 74 E C 2.044 178.650 176.600 0.011 0.000 0.994 74 E CA 1.373 57.819 56.400 0.077 0.000 0.801 74 E CB -0.090 29.689 29.700 0.132 0.000 0.743 74 E HN 0.611 nan 8.360 nan 0.000 0.453 75 E N 0.408 120.577 120.200 -0.051 0.000 2.158 75 E HA -0.052 4.298 4.350 -0.000 0.000 0.191 75 E C 2.341 178.920 176.600 -0.035 0.000 0.982 75 E CA 0.276 56.662 56.400 -0.023 0.000 0.823 75 E CB 0.006 29.694 29.700 -0.020 0.000 0.766 75 E HN 0.196 nan 8.360 nan 0.000 0.468 76 L N 0.699 121.879 121.223 -0.071 0.000 2.093 76 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 76 L C 2.587 179.441 176.870 -0.027 0.000 1.085 76 L CA 0.922 55.748 54.840 -0.023 0.000 0.755 76 L CB -0.425 41.669 42.059 0.059 0.000 0.904 76 L HN 0.131 nan 8.230 nan 0.000 0.435 77 A N -0.196 122.579 122.820 -0.074 0.000 1.930 77 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 77 A C 2.274 179.873 177.584 0.026 0.000 1.175 77 A CA 1.521 53.510 52.037 -0.080 0.000 0.627 77 A CB -0.449 18.463 19.000 -0.147 0.000 0.815 77 A HN 0.342 nan 8.150 nan 0.000 0.443 78 M N -0.670 118.958 119.600 0.045 0.000 2.279 78 M HA -0.014 4.466 4.480 -0.000 0.000 0.264 78 M C 1.221 177.538 176.300 0.027 0.000 1.062 78 M CA 1.032 56.365 55.300 0.056 0.000 1.099 78 M CB -0.251 32.382 32.600 0.055 0.000 1.394 78 M HN 0.307 nan 8.290 nan 0.000 0.426 79 L N -1.010 120.217 121.223 0.007 0.000 2.611 79 L HA 0.226 4.566 4.340 -0.000 0.000 0.229 79 L C 1.292 178.151 176.870 -0.017 0.000 1.137 79 L CA 0.228 55.066 54.840 -0.004 0.000 0.901 79 L CB -0.088 41.966 42.059 -0.008 0.000 1.098 79 L HN 0.575 nan 8.230 nan 0.000 0.456 80 G N -0.393 108.393 108.800 -0.023 0.000 2.231 80 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.206 80 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.206 80 G C 0.365 175.206 174.900 -0.099 0.000 0.996 80 G CA -0.190 44.885 45.100 -0.042 0.000 0.645 80 G HN 0.387 nan 8.290 nan 0.000 0.498 81 A N 0.549 123.279 122.820 -0.150 0.000 2.388 81 A HA 0.648 4.968 4.320 -0.000 0.000 0.257 81 A C 0.840 178.147 177.584 -0.461 0.000 1.095 81 A CA 0.974 52.810 52.037 -0.336 0.000 0.791 81 A CB 0.246 19.027 19.000 -0.364 0.000 1.029 81 A HN 1.269 nan 8.150 nan 0.000 0.489 82 N N -0.367 117.991 118.700 -0.570 0.000 2.036 82 N HA 0.167 4.907 4.740 -0.000 0.000 0.228 82 N C -1.079 174.200 175.510 -0.385 0.000 1.368 82 N CA 0.067 52.891 53.050 -0.376 0.000 0.846 82 N CB 0.565 39.014 38.487 -0.063 0.000 1.145 82 N HN 0.252 nan 8.380 nan 0.000 0.502 83 V N 1.508 121.026 119.914 -0.660 0.000 2.483 83 V HA 0.558 4.678 4.120 -0.000 0.000 0.297 83 V C -1.532 174.194 176.094 -0.612 0.000 1.027 83 V CA -0.575 61.488 62.300 -0.395 0.000 0.855 83 V CB 0.972 32.672 31.823 -0.205 0.000 0.995 83 V HN 0.067 nan 8.190 nan 0.000 0.424 84 F N 4.922 124.873 119.950 0.001 0.000 2.529 84 F HA 0.679 5.206 4.527 -0.000 0.000 0.320 84 F C -0.058 175.773 175.800 0.052 0.000 1.118 84 F CA -0.686 57.315 58.000 0.001 0.000 0.915 84 F CB 1.911 40.900 39.000 -0.019 0.000 1.161 84 F HN 0.210 nan 8.300 nan 0.000 0.445 85 I N 3.323 124.025 120.570 0.219 0.000 2.439 85 I HA 0.360 4.530 4.170 -0.000 0.000 0.283 85 I C -0.320 175.916 176.117 0.199 0.000 1.023 85 I CA -0.700 60.707 61.300 0.178 0.000 1.100 85 I CB 1.873 39.928 38.000 0.092 0.000 1.238 85 I HN 0.593 nan 8.210 nan 0.000 0.445 86 R N 5.358 125.986 120.500 0.214 0.000 2.340 86 R HA 0.232 4.572 4.340 -0.000 0.000 0.300 86 R C -1.641 174.829 176.300 0.284 0.000 1.069 86 R CA -0.157 56.077 56.100 0.223 0.000 0.984 86 R CB 0.801 31.186 30.300 0.141 0.000 1.003 86 R HN 0.498 nan 8.270 nan 0.000 0.459 87 Y N 3.969 124.340 120.300 0.119 0.000 2.376 87 Y HA 0.516 5.066 4.550 -0.000 0.000 0.326 87 Y C -0.478 175.484 175.900 0.103 0.000 0.970 87 Y CA -0.607 57.559 58.100 0.109 0.000 1.248 87 Y CB 1.267 39.784 38.460 0.094 0.000 1.117 87 Y HN 0.796 nan 8.280 nan 0.000 0.476 88 G N 2.093 110.858 108.800 -0.058 0.000 3.222 88 G HA2 0.594 4.554 3.960 -0.000 0.000 0.263 88 G HA3 0.594 4.554 3.960 -0.000 0.000 0.263 88 G C -0.934 173.864 174.900 -0.169 0.000 1.312 88 G CA -0.597 44.433 45.100 -0.115 0.000 0.934 88 G HN 0.574 nan 8.290 nan 0.000 0.577 89 T N -3.178 111.324 114.554 -0.088 0.000 2.932 89 T HA 0.746 5.096 4.350 -0.000 0.000 0.289 89 T C -0.453 174.239 174.700 -0.013 0.000 1.039 89 T CA -0.567 61.495 62.100 -0.062 0.000 1.024 89 T CB 2.056 70.891 68.868 -0.055 0.000 1.090 89 T HN 0.907 nan 8.240 nan 0.000 0.496 90 T N -0.751 113.802 114.554 -0.001 0.000 2.802 90 T HA 0.647 4.997 4.350 -0.000 0.000 0.311 90 T C -0.910 173.796 174.700 0.010 0.000 1.405 90 T CA -0.384 61.724 62.100 0.013 0.000 1.016 90 T CB 1.330 70.208 68.868 0.017 0.000 1.352 90 T HN 1.206 nan 8.240 nan 0.000 0.498 91 G N 1.500 110.308 108.800 0.014 0.000 2.437 91 G HA2 0.651 4.611 3.960 -0.000 0.000 0.315 91 G HA3 0.651 4.611 3.960 -0.000 0.000 0.315 91 G C 0.115 175.011 174.900 -0.007 0.000 1.210 91 G CA -0.086 45.015 45.100 0.002 0.000 0.943 91 G HN 0.993 nan 8.290 nan 0.000 0.471 92 A N 2.257 125.053 122.820 -0.041 0.000 2.483 92 A HA 0.436 4.756 4.320 -0.000 0.000 0.238 92 A C 1.007 178.547 177.584 -0.074 0.000 1.070 92 A CA -0.158 51.829 52.037 -0.084 0.000 0.770 92 A CB 0.398 19.303 19.000 -0.157 0.000 1.008 92 A HN 0.751 nan 8.150 nan 0.000 0.497 93 L N 1.688 122.857 121.223 -0.090 0.000 2.693 93 L HA 0.165 4.505 4.340 -0.000 0.000 0.235 93 L C -0.212 176.585 176.870 -0.122 0.000 1.127 93 L CA 0.047 54.850 54.840 -0.062 0.000 0.914 93 L CB 0.127 42.176 42.059 -0.017 0.000 1.193 93 L HN 0.626 nan 8.230 nan 0.000 0.502 94 V N -4.079 115.687 119.914 -0.247 0.000 2.604 94 V HA 0.431 4.551 4.120 -0.000 0.000 0.305 94 V C -1.877 173.968 176.094 -0.414 0.000 1.043 94 V CA -1.623 60.458 62.300 -0.364 0.000 0.888 94 V CB 1.523 32.950 31.823 -0.661 0.000 0.995 94 V HN -0.158 nan 8.190 nan 0.000 0.429 95 P HA -0.134 nan 4.420 nan 0.000 0.223 95 P C 1.077 178.303 177.300 -0.124 0.000 1.151 95 P CA 1.371 64.384 63.100 -0.145 0.000 0.787 95 P CB -0.076 31.601 31.700 -0.038 0.000 0.788 96 Y N -1.113 119.139 120.300 -0.080 0.000 2.529 96 Y HA 0.348 4.898 4.550 -0.000 0.000 0.290 96 Y C 0.893 176.706 175.900 -0.145 0.000 1.177 96 Y CA -1.054 56.998 58.100 -0.079 0.000 1.305 96 Y CB -1.161 37.266 38.460 -0.056 0.000 1.047 96 Y HN -0.217 nan 8.280 nan 0.000 0.522 97 I N 2.925 123.259 120.570 -0.394 0.000 2.321 97 I HA 0.169 4.339 4.170 -0.000 0.000 0.291 97 I C -0.521 175.516 176.117 -0.133 0.000 0.998 97 I CA -0.545 60.537 61.300 -0.364 0.000 1.227 97 I CB 0.646 38.286 38.000 -0.601 0.000 1.368 97 I HN 0.169 nan 8.210 nan 0.000 0.466 98 N N 6.649 125.349 118.700 -0.001 0.000 2.495 98 N HA 0.440 5.180 4.740 -0.000 0.000 0.280 98 N C -0.302 175.205 175.510 -0.004 0.000 1.168 98 N CA -0.627 52.429 53.050 0.010 0.000 0.978 98 N CB 1.506 40.022 38.487 0.049 0.000 1.191 98 N HN 0.387 nan 8.380 nan 0.000 0.497 99 L N 0.356 121.570 121.223 -0.015 0.000 2.506 99 L HA 0.072 4.412 4.340 -0.000 0.000 0.281 99 L C 1.696 178.540 176.870 -0.043 0.000 1.228 99 L CA 0.416 55.239 54.840 -0.028 0.000 0.850 99 L CB -0.121 41.927 42.059 -0.018 0.000 1.110 99 L HN 0.890 nan 8.230 nan 0.000 0.496 100 G N 1.009 109.759 108.800 -0.083 0.000 2.234 100 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.260 100 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.260 100 G C 0.275 174.979 174.900 -0.326 0.000 0.987 100 G CA 0.113 45.124 45.100 -0.147 0.000 0.625 100 G HN 0.666 nan 8.290 nan 0.000 0.532 101 E N -0.792 119.279 120.200 -0.214 0.000 2.351 101 E HA 0.597 4.947 4.350 -0.000 0.000 0.255 101 E C -0.415 175.998 176.600 -0.312 0.000 1.188 101 E CA -0.544 55.730 56.400 -0.210 0.000 0.940 101 E CB 0.547 30.335 29.700 0.147 0.000 1.094 101 E HN 0.393 nan 8.360 nan 0.000 0.474 102 Y N -0.441 120.032 120.300 0.288 0.000 2.549 102 Y HA 0.517 5.067 4.550 -0.000 0.000 0.339 102 Y C -0.019 176.030 175.900 0.249 0.000 1.053 102 Y CA -0.871 57.375 58.100 0.244 0.000 1.105 102 Y CB 1.220 39.816 38.460 0.228 0.000 1.258 102 Y HN 0.211 nan 8.280 nan 0.000 0.478 103 I N 3.331 124.091 120.570 0.315 0.000 2.439 103 I HA 0.337 4.507 4.170 -0.000 0.000 0.285 103 I C -1.039 175.150 176.117 0.120 0.000 1.021 103 I CA -0.459 60.985 61.300 0.240 0.000 1.091 103 I CB 1.407 39.517 38.000 0.183 0.000 1.242 103 I HN 0.455 nan 8.210 nan 0.000 0.439 104 I N 6.907 127.517 120.570 0.067 0.000 2.312 104 I HA 0.208 4.378 4.170 -0.000 0.000 0.291 104 I C 0.002 176.157 176.117 0.063 0.000 1.031 104 I CA -0.697 60.578 61.300 -0.041 0.000 1.293 104 I CB 1.281 39.160 38.000 -0.202 0.000 1.403 104 I HN 0.200 nan 8.210 nan 0.000 0.484 105 V N 5.716 125.695 119.914 0.109 0.000 2.555 105 V HA 0.049 4.169 4.120 -0.000 0.000 0.286 105 V C 1.297 177.470 176.094 0.131 0.000 1.044 105 V CA 0.053 62.461 62.300 0.179 0.000 1.026 105 V CB 1.006 33.012 31.823 0.305 0.000 0.981 105 V HN 0.912 nan 8.190 nan 0.000 0.480 106 T N 0.191 114.816 114.554 0.119 0.000 3.023 106 T HA 0.514 4.864 4.350 -0.000 0.000 0.253 106 T C 0.600 175.330 174.700 0.050 0.000 1.038 106 T CA 0.369 62.502 62.100 0.055 0.000 0.962 106 T CB 0.466 69.383 68.868 0.082 0.000 1.018 106 T HN 1.191 nan 8.240 nan 0.000 0.521 107 G N -0.079 108.824 108.800 0.171 0.000 2.387 107 G HA2 0.577 4.537 3.960 -0.000 0.000 0.294 107 G HA3 0.577 4.537 3.960 -0.000 0.000 0.294 107 G C -2.013 173.099 174.900 0.354 0.000 1.509 107 G CA -0.407 44.833 45.100 0.232 0.000 0.806 107 G HN 0.607 nan 8.290 nan 0.000 0.546 108 A N 0.298 123.347 122.820 0.382 0.000 2.359 108 A HA 0.872 5.192 4.320 -0.000 0.000 0.303 108 A C 0.069 177.822 177.584 0.282 0.000 1.066 108 A CA -0.364 51.836 52.037 0.272 0.000 0.730 108 A CB 1.637 20.736 19.000 0.164 0.000 1.211 108 A HN 1.212 nan 8.150 nan 0.000 0.439 109 S N 0.845 116.693 115.700 0.246 0.000 2.616 109 S HA 0.777 5.247 4.470 -0.000 0.000 0.277 109 S C -0.812 173.995 174.600 0.345 0.000 1.234 109 S CA -0.107 58.261 58.200 0.281 0.000 1.028 109 S CB 0.600 63.989 63.200 0.316 0.000 0.988 109 S HN 0.958 nan 8.310 nan 0.000 0.522 110 Y N -0.718 119.659 120.300 0.128 0.000 2.624 110 Y HA 0.543 5.093 4.550 -0.000 0.000 0.334 110 Y C -1.101 174.895 175.900 0.160 0.000 1.155 110 Y CA -1.366 56.776 58.100 0.070 0.000 1.046 110 Y CB 0.512 38.817 38.460 -0.258 0.000 1.316 110 Y HN 0.385 nan 8.280 nan 0.000 0.457 111 N N 2.077 120.978 118.700 0.335 0.000 2.498 111 N HA 0.155 4.895 4.740 -0.000 0.000 0.287 111 N C -0.733 174.895 175.510 0.197 0.000 1.097 111 N CA -0.526 52.665 53.050 0.235 0.000 0.973 111 N CB 1.080 39.767 38.487 0.335 0.000 1.153 111 N HN 0.608 nan 8.380 nan 0.000 0.472 112 Q N 0.609 120.469 119.800 0.100 0.000 2.315 112 Q HA 0.284 4.624 4.340 -0.000 0.000 0.289 112 Q C 0.426 176.577 176.000 0.251 0.000 1.044 112 Q CA 0.463 56.364 55.803 0.163 0.000 0.920 112 Q CB 0.523 29.314 28.738 0.090 0.000 1.214 112 Q HN 0.793 nan 8.270 nan 0.000 0.392 113 G N -0.129 108.895 108.800 0.373 0.000 2.608 113 G HA2 0.431 4.391 3.960 -0.000 0.000 0.291 113 G HA3 0.431 4.391 3.960 -0.000 0.000 0.291 113 G C 0.599 175.701 174.900 0.338 0.000 1.425 113 G CA -0.206 45.090 45.100 0.327 0.000 0.787 113 G HN 0.496 nan 8.290 nan 0.000 0.484 114 G N -0.196 108.740 108.800 0.226 0.000 2.574 114 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.220 114 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.220 114 G C 1.803 176.810 174.900 0.178 0.000 1.173 114 G CA 1.527 46.749 45.100 0.204 0.000 0.772 114 G HN 0.842 nan 8.290 nan 0.000 0.585 115 L N -0.824 120.443 121.223 0.074 0.000 1.989 115 L HA -0.063 4.277 4.340 -0.000 0.000 0.211 115 L C 2.798 179.636 176.870 -0.053 0.000 1.071 115 L CA 1.818 56.613 54.840 -0.076 0.000 0.749 115 L CB -0.275 41.612 42.059 -0.286 0.000 0.890 115 L HN 0.264 nan 8.230 nan 0.000 0.431 116 F N -1.594 118.456 119.950 0.167 0.000 2.171 116 F HA -0.247 4.280 4.527 -0.000 0.000 0.300 116 F C 2.339 178.271 175.800 0.221 0.000 1.090 116 F CA 1.579 59.681 58.000 0.169 0.000 1.293 116 F CB -0.795 38.303 39.000 0.163 0.000 1.013 116 F HN 0.158 nan 8.300 nan 0.000 0.486 117 Y N 1.141 121.595 120.300 0.257 0.000 2.200 117 Y HA -0.202 4.348 4.550 -0.000 0.000 0.290 117 Y C 2.348 178.302 175.900 0.091 0.000 1.137 117 Y CA 1.534 59.732 58.100 0.164 0.000 1.163 117 Y CB -0.708 37.830 38.460 0.130 0.000 0.988 117 Y HN 0.083 nan 8.280 nan 0.000 0.518 118 Q N -1.495 118.294 119.800 -0.019 0.000 2.124 118 Q HA -0.216 4.124 4.340 -0.000 0.000 0.202 118 Q C 1.845 177.708 176.000 -0.228 0.000 0.977 118 Q CA 1.864 57.540 55.803 -0.212 0.000 0.850 118 Q CB -0.272 28.348 28.738 -0.197 0.000 0.901 118 Q HN 0.560 nan 8.270 nan 0.000 0.429 119 Y N -0.263 119.973 120.300 -0.107 0.000 2.314 119 Y HA -0.036 4.514 4.550 -0.000 0.000 0.294 119 Y C 1.802 177.658 175.900 -0.072 0.000 1.119 119 Y CA 0.780 58.820 58.100 -0.100 0.000 1.179 119 Y CB 0.273 38.661 38.460 -0.120 0.000 1.025 119 Y HN 0.024 nan 8.280 nan 0.000 0.541 120 L N -1.236 120.069 121.223 0.136 0.000 2.416 120 L HA 0.063 4.403 4.340 -0.000 0.000 0.216 120 L C 0.917 177.794 176.870 0.012 0.000 1.098 120 L CA 0.546 55.444 54.840 0.097 0.000 0.840 120 L CB -0.077 42.085 42.059 0.172 0.000 0.981 120 L HN 0.108 nan 8.230 nan 0.000 0.462 121 R N -0.310 120.119 120.500 -0.119 0.000 3.840 121 R HA -0.173 4.167 4.340 -0.000 0.000 0.464 121 R C -0.417 175.817 176.300 -0.111 0.000 0.986 121 R CA 1.211 57.166 56.100 -0.242 0.000 1.305 121 R CB -1.815 28.413 30.300 -0.120 0.000 1.950 121 R HN 0.637 nan 8.270 nan 0.000 0.526 122 D N -1.005 119.455 120.400 0.100 0.000 2.768 122 D HA 0.008 4.648 4.640 -0.000 0.000 0.327 122 D C -0.459 176.040 176.300 0.332 0.000 1.302 122 D CA -0.464 53.707 54.000 0.285 0.000 0.897 122 D CB -0.378 40.521 40.800 0.165 0.000 1.420 122 D HN 0.132 nan 8.370 nan 0.000 0.494 123 N N -0.572 118.277 118.700 0.248 0.000 2.313 123 N HA 0.316 5.056 4.740 -0.000 0.000 0.207 123 N C 0.260 175.853 175.510 0.138 0.000 1.141 123 N CA -0.626 52.539 53.050 0.192 0.000 0.830 123 N CB 0.339 38.894 38.487 0.112 0.000 1.008 123 N HN 0.531 nan 8.380 nan 0.000 0.481 124 A N 0.537 123.439 122.820 0.136 0.000 2.531 124 A HA 0.105 4.425 4.320 -0.000 0.000 0.236 124 A C 0.259 177.910 177.584 0.112 0.000 1.062 124 A CA -0.261 51.836 52.037 0.101 0.000 0.760 124 A CB 0.149 19.205 19.000 0.094 0.000 0.995 124 A HN 0.576 nan 8.150 nan 0.000 0.501 125 C N 4.108 123.446 119.300 0.064 0.000 2.262 125 C HA 0.347 4.807 4.460 -0.000 0.000 0.413 125 C C 0.671 175.722 174.990 0.102 0.000 1.019 125 C CA -0.669 58.378 59.018 0.049 0.000 1.320 125 C CB -2.071 25.641 27.740 -0.047 0.000 1.657 125 C HN 0.573 nan 8.230 nan 0.000 0.510 126 V N 3.487 123.503 119.914 0.170 0.000 2.637 126 V HA 0.232 4.352 4.120 -0.000 0.000 0.296 126 V C 1.041 177.233 176.094 0.163 0.000 1.046 126 V CA -0.085 62.301 62.300 0.143 0.000 1.066 126 V CB 0.637 32.545 31.823 0.142 0.000 0.968 126 V HN 0.874 nan 8.190 nan 0.000 0.483 127 A N 4.204 127.091 122.820 0.112 0.000 2.537 127 A HA 0.237 4.557 4.320 -0.000 0.000 0.260 127 A C 0.751 178.419 177.584 0.139 0.000 1.082 127 A CA 0.379 52.484 52.037 0.113 0.000 0.765 127 A CB 0.011 19.049 19.000 0.065 0.000 1.019 127 A HN 0.830 nan 8.150 nan 0.000 0.507 128 S N 2.773 118.595 115.700 0.204 0.000 2.695 128 S HA 0.500 4.970 4.470 -0.000 0.000 0.275 128 S C 0.243 175.000 174.600 0.263 0.000 1.203 128 S CA 0.037 58.392 58.200 0.259 0.000 1.061 128 S CB -0.663 62.711 63.200 0.290 0.000 1.152 128 S HN 1.053 nan 8.310 nan 0.000 0.495 129 T N 2.420 117.005 114.554 0.052 0.000 2.907 129 T HA 0.723 5.073 4.350 -0.000 0.000 0.292 129 T C -3.086 171.233 174.700 -0.635 0.000 1.043 129 T CA -2.023 59.926 62.100 -0.251 0.000 1.003 129 T CB 1.909 70.718 68.868 -0.099 0.000 1.084 129 T HN 0.296 nan 8.240 nan 0.000 0.483 130 P HA 0.317 nan 4.420 nan 0.000 0.279 130 P C -0.807 176.340 177.300 -0.254 0.000 1.276 130 P CA -0.338 62.274 63.100 -0.814 0.000 0.801 130 P CB 0.536 31.742 31.700 -0.825 0.000 1.127 131 D N -0.658 119.681 120.400 -0.101 0.000 2.417 131 D HA 0.012 4.652 4.640 -0.000 0.000 0.250 131 D C 0.972 177.288 176.300 0.028 0.000 1.166 131 D CA -0.089 53.916 54.000 0.007 0.000 0.881 131 D CB -0.124 40.701 40.800 0.041 0.000 1.164 131 D HN 0.212 nan 8.370 nan 0.000 0.467 132 F N 3.110 123.022 119.950 -0.063 0.000 2.069 132 F HA -0.135 4.392 4.527 -0.000 0.000 0.298 132 F C 2.062 177.842 175.800 -0.033 0.000 1.113 132 F CA 1.595 59.565 58.000 -0.050 0.000 1.214 132 F CB 0.082 39.060 39.000 -0.036 0.000 0.978 132 F HN 0.558 nan 8.300 nan 0.000 0.474 133 E N 0.044 120.284 120.200 0.066 0.000 2.038 133 E HA -0.280 4.070 4.350 -0.000 0.000 0.195 133 E C 2.159 178.702 176.600 -0.094 0.000 1.000 133 E CA 1.460 57.845 56.400 -0.026 0.000 0.803 133 E CB -0.382 29.350 29.700 0.053 0.000 0.750 133 E HN 0.384 nan 8.360 nan 0.000 0.448 134 L N 0.752 121.944 121.223 -0.051 0.000 2.079 134 L HA -0.162 4.178 4.340 -0.000 0.000 0.210 134 L C 2.250 179.065 176.870 -0.092 0.000 1.081 134 L CA 1.997 56.807 54.840 -0.050 0.000 0.752 134 L CB -0.771 41.283 42.059 -0.009 0.000 0.896 134 L HN 0.110 nan 8.230 nan 0.000 0.433 135 T N -0.244 114.227 114.554 -0.139 0.000 2.788 135 T HA -0.118 4.232 4.350 -0.000 0.000 0.268 135 T C 1.731 176.294 174.700 -0.227 0.000 1.044 135 T CA 1.370 63.366 62.100 -0.174 0.000 1.139 135 T CB -0.296 68.454 68.868 -0.196 0.000 0.867 135 T HN 0.371 nan 8.240 nan 0.000 0.454 136 N N 1.018 119.536 118.700 -0.305 0.000 2.244 136 N HA 0.004 4.744 4.740 -0.000 0.000 0.183 136 N C 1.826 177.237 175.510 -0.165 0.000 1.016 136 N CA 0.832 53.714 53.050 -0.279 0.000 0.866 136 N CB -0.058 38.219 38.487 -0.350 0.000 0.980 136 N HN 0.444 nan 8.380 nan 0.000 0.430 137 K N 0.670 120.993 120.400 -0.128 0.000 2.097 137 K HA 0.004 4.324 4.320 -0.000 0.000 0.205 137 K C 2.071 178.631 176.600 -0.066 0.000 1.050 137 K CA 0.527 56.767 56.287 -0.078 0.000 0.938 137 K CB -0.042 32.424 32.500 -0.056 0.000 0.718 137 K HN 0.134 nan 8.250 nan 0.000 0.442 138 L N 0.581 121.756 121.223 -0.079 0.000 2.017 138 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 138 L C 2.320 179.139 176.870 -0.084 0.000 1.073 138 L CA 0.958 55.773 54.840 -0.042 0.000 0.745 138 L CB -0.402 41.595 42.059 -0.104 0.000 0.894 138 L HN -0.006 nan 8.230 nan 0.000 0.432 139 V N -0.467 119.318 119.914 -0.216 0.000 2.332 139 V HA -0.334 3.786 4.120 -0.000 0.000 0.248 139 V C 2.537 178.533 176.094 -0.164 0.000 1.055 139 V CA 2.443 64.544 62.300 -0.332 0.000 1.038 139 V CB -0.801 30.882 31.823 -0.233 0.000 0.651 139 V HN 0.501 nan 8.190 nan 0.000 0.450 140 T N -0.419 114.086 114.554 -0.082 0.000 2.746 140 T HA -0.172 4.178 4.350 -0.000 0.000 0.267 140 T C 2.124 176.815 174.700 -0.016 0.000 1.039 140 T CA 1.844 63.925 62.100 -0.031 0.000 1.142 140 T CB -0.249 68.599 68.868 -0.032 0.000 0.866 140 T HN 0.514 nan 8.240 nan 0.000 0.444 141 S N 0.838 116.528 115.700 -0.015 0.000 2.368 141 S HA 0.005 4.475 4.470 -0.000 0.000 0.224 141 S C 1.657 176.198 174.600 -0.099 0.000 1.029 141 S CA 0.913 59.083 58.200 -0.050 0.000 0.988 141 S CB -0.425 62.738 63.200 -0.062 0.000 0.838 141 S HN 0.391 nan 8.310 nan 0.000 0.462 142 F N 1.425 121.252 119.950 -0.205 0.000 2.259 142 F HA 0.012 4.539 4.527 -0.000 0.000 0.298 142 F C 2.798 178.584 175.800 -0.024 0.000 1.088 142 F CA 0.800 58.686 58.000 -0.189 0.000 1.358 142 F CB -0.653 38.131 39.000 -0.359 0.000 1.040 142 F HN 0.166 nan 8.300 nan 0.000 0.505 143 S N -0.300 115.498 115.700 0.163 0.000 2.368 143 S HA -0.140 4.330 4.470 -0.000 0.000 0.224 143 S C 2.304 176.961 174.600 0.095 0.000 1.029 143 S CA 1.012 59.338 58.200 0.210 0.000 0.988 143 S CB -0.134 63.173 63.200 0.179 0.000 0.838 143 S HN 0.092 nan 8.310 nan 0.000 0.462 144 K N 1.153 121.573 120.400 0.033 0.000 2.103 144 K HA 0.028 4.348 4.320 -0.000 0.000 0.207 144 K C 1.860 178.451 176.600 -0.014 0.000 1.048 144 K CA 1.099 57.386 56.287 0.001 0.000 0.930 144 K CB -0.355 32.130 32.500 -0.025 0.000 0.716 144 K HN 0.398 nan 8.250 nan 0.000 0.444 145 R N 1.142 121.614 120.500 -0.047 0.000 2.335 145 R HA 0.094 4.434 4.340 -0.000 0.000 0.223 145 R C -0.236 176.063 176.300 -0.002 0.000 0.940 145 R CA -0.145 55.918 56.100 -0.061 0.000 1.086 145 R CB -0.106 30.096 30.300 -0.164 0.000 1.073 145 R HN 0.199 nan 8.270 nan 0.000 0.504 146 N N 1.021 119.748 118.700 0.046 0.000 2.727 146 N HA -0.197 4.543 4.740 -0.000 0.000 0.249 146 N C -0.873 174.712 175.510 0.126 0.000 1.048 146 N CA 0.965 54.064 53.050 0.081 0.000 0.714 146 N CB -1.124 37.394 38.487 0.051 0.000 0.959 146 N HN 0.293 nan 8.380 nan 0.000 0.544 147 L N -0.180 121.161 121.223 0.196 0.000 2.325 147 L HA 0.341 4.681 4.340 -0.000 0.000 0.279 147 L C 0.889 178.009 176.870 0.417 0.000 1.054 147 L CA -0.804 54.233 54.840 0.329 0.000 0.804 147 L CB 1.052 43.291 42.059 0.300 0.000 1.200 147 L HN -0.151 nan 8.230 nan 0.000 0.436 148 K N 3.199 123.815 120.400 0.360 0.000 2.285 148 K HA 0.327 4.647 4.320 -0.000 0.000 0.286 148 K C -1.114 175.627 176.600 0.236 0.000 1.072 148 K CA -0.009 56.356 56.287 0.131 0.000 0.913 148 K CB 0.163 32.689 32.500 0.043 0.000 1.067 148 K HN 0.372 nan 8.250 nan 0.000 0.479 149 Y N 1.527 121.816 120.300 -0.018 0.000 2.638 149 Y HA 0.667 5.217 4.550 -0.000 0.000 0.339 149 Y C -1.455 174.261 175.900 -0.307 0.000 1.084 149 Y CA -1.433 56.666 58.100 -0.002 0.000 1.068 149 Y CB 0.994 39.479 38.460 0.042 0.000 1.294 149 Y HN 0.363 nan 8.280 nan 0.000 0.480 150 Y N 0.795 121.256 120.300 0.268 0.000 2.512 150 Y HA 0.607 5.157 4.550 -0.000 0.000 0.348 150 Y C -0.479 175.570 175.900 0.248 0.000 0.990 150 Y CA -1.529 56.686 58.100 0.193 0.000 1.033 150 Y CB 2.344 40.911 38.460 0.178 0.000 1.259 150 Y HN 0.676 nan 8.280 nan 0.000 0.461 151 V N 0.208 120.329 119.914 0.345 0.000 2.435 151 V HA 1.095 5.215 4.120 -0.000 0.000 0.290 151 V C -0.068 176.148 176.094 0.204 0.000 1.030 151 V CA -0.174 62.269 62.300 0.237 0.000 0.881 151 V CB 0.894 32.827 31.823 0.184 0.000 0.983 151 V HN 1.059 nan 8.190 nan 0.000 0.445 152 G N 3.137 112.038 108.800 0.169 0.000 2.349 152 G HA2 0.304 4.264 3.960 -0.000 0.000 0.294 152 G HA3 0.304 4.264 3.960 -0.000 0.000 0.294 152 G C -1.598 173.389 174.900 0.144 0.000 1.380 152 G CA -1.089 44.102 45.100 0.152 0.000 0.811 152 G HN 0.831 nan 8.290 nan 0.000 0.519 153 N N -1.220 117.563 118.700 0.138 0.000 2.483 153 N HA 0.598 5.338 4.740 -0.000 0.000 0.269 153 N C -0.020 175.573 175.510 0.139 0.000 1.209 153 N CA -0.343 52.798 53.050 0.151 0.000 0.969 153 N CB 2.158 40.734 38.487 0.148 0.000 1.173 153 N HN 0.712 nan 8.380 nan 0.000 0.475 154 V N -1.274 118.725 119.914 0.142 0.000 3.040 154 V HA 0.617 4.737 4.120 -0.000 0.000 0.312 154 V C -1.097 175.055 176.094 0.096 0.000 1.115 154 V CA -1.023 61.337 62.300 0.100 0.000 0.998 154 V CB 1.585 33.444 31.823 0.060 0.000 1.042 154 V HN 0.538 nan 8.190 nan 0.000 0.433 155 F N 2.174 122.033 119.950 -0.152 0.000 2.415 155 F HA 0.747 5.274 4.527 -0.000 0.000 0.348 155 F C 0.374 176.023 175.800 -0.252 0.000 1.119 155 F CA -0.563 57.226 58.000 -0.352 0.000 1.069 155 F CB 1.590 40.074 39.000 -0.861 0.000 1.124 155 F HN 0.594 nan 8.300 nan 0.000 0.472 156 S N 4.731 119.922 115.700 -0.849 0.000 2.464 156 S HA 0.227 4.697 4.470 -0.000 0.000 0.313 156 S C -0.017 173.894 174.600 -1.149 0.000 1.078 156 S CA -0.451 57.315 58.200 -0.723 0.000 1.096 156 S CB 0.393 63.389 63.200 -0.339 0.000 1.032 156 S HN 0.725 nan 8.310 nan 0.000 0.498 157 S N 1.665 116.722 115.700 -1.071 0.000 2.601 157 S HA 0.213 4.683 4.470 -0.000 0.000 0.271 157 S C 0.395 174.853 174.600 -0.236 0.000 1.305 157 S CA -0.501 57.290 58.200 -0.683 0.000 1.022 157 S CB 0.534 63.584 63.200 -0.251 0.000 0.940 157 S HN 0.621 nan 8.310 nan 0.000 0.525 158 D N 1.446 121.812 120.400 -0.057 0.000 2.449 158 D HA 0.256 4.896 4.640 -0.000 0.000 0.210 158 D C -0.115 176.217 176.300 0.054 0.000 1.094 158 D CA 0.273 54.284 54.000 0.018 0.000 0.846 158 D CB 0.655 41.501 40.800 0.078 0.000 1.003 158 D HN 0.497 nan 8.370 nan 0.000 0.504 159 A N 0.616 123.471 122.820 0.059 0.000 2.709 159 A HA 0.270 4.590 4.320 -0.000 0.000 0.332 159 A C 0.303 177.897 177.584 0.018 0.000 1.241 159 A CA -0.645 51.438 52.037 0.076 0.000 0.782 159 A CB -0.176 18.878 19.000 0.088 0.000 1.109 159 A HN -0.003 nan 8.150 nan 0.000 0.472 160 F N 1.729 121.598 119.950 -0.135 0.000 2.115 160 F HA -0.232 4.295 4.527 -0.000 0.000 0.300 160 F C 0.988 176.530 175.800 -0.430 0.000 1.092 160 F CA 2.190 60.006 58.000 -0.306 0.000 1.245 160 F CB -0.047 38.737 39.000 -0.361 0.000 0.995 160 F HN 0.660 nan 8.300 nan 0.000 0.481 161 Y N -0.552 119.812 120.300 0.106 0.000 2.676 161 Y HA 0.397 4.947 4.550 -0.000 0.000 0.331 161 Y C 0.983 176.845 175.900 -0.064 0.000 1.128 161 Y CA 0.095 58.204 58.100 0.014 0.000 1.360 161 Y CB -0.242 38.281 38.460 0.105 0.000 1.176 161 Y HN 0.150 nan 8.280 nan 0.000 0.518 162 A N -0.534 122.237 122.820 -0.082 0.000 2.630 162 A HA 0.243 4.563 4.320 -0.000 0.000 0.287 162 A C 0.091 177.514 177.584 -0.268 0.000 1.040 162 A CA -0.405 51.584 52.037 -0.080 0.000 0.971 162 A CB 0.064 19.065 19.000 0.002 0.000 1.241 162 A HN 0.319 nan 8.150 nan 0.000 0.558 163 E N 2.169 122.060 120.200 -0.514 0.000 2.026 163 E HA 0.257 4.607 4.350 -0.000 0.000 0.253 163 E C -0.888 175.487 176.600 -0.374 0.000 1.056 163 E CA -0.481 55.347 56.400 -0.953 0.000 0.927 163 E CB 0.180 29.112 29.700 -1.280 0.000 1.172 163 E HN 0.691 nan 8.360 nan 0.000 0.445 164 D N 0.206 120.545 120.400 -0.101 0.000 2.478 164 D HA 0.016 4.656 4.640 -0.000 0.000 0.269 164 D C 0.857 177.237 176.300 0.133 0.000 1.232 164 D CA -0.568 53.448 54.000 0.026 0.000 1.059 164 D CB 0.764 41.589 40.800 0.042 0.000 1.104 164 D HN 0.073 nan 8.370 nan 0.000 0.566 165 E N -0.713 119.539 120.200 0.087 0.000 2.077 165 E HA -0.251 4.099 4.350 -0.000 0.000 0.193 165 E C 1.674 178.331 176.600 0.094 0.000 0.989 165 E CA 1.052 57.503 56.400 0.085 0.000 0.800 165 E CB -0.105 29.621 29.700 0.042 0.000 0.746 165 E HN 0.693 nan 8.360 nan 0.000 0.452 166 E N 0.518 120.768 120.200 0.083 0.000 2.171 166 E HA -0.235 4.115 4.350 -0.000 0.000 0.197 166 E C 1.878 178.519 176.600 0.067 0.000 0.997 166 E CA 0.837 57.264 56.400 0.047 0.000 0.810 166 E CB -0.176 29.547 29.700 0.038 0.000 0.738 166 E HN 0.212 nan 8.360 nan 0.000 0.467 167 F N 0.847 120.798 119.950 0.002 0.000 2.095 167 F HA -0.219 4.308 4.527 -0.000 0.000 0.298 167 F C 2.037 177.904 175.800 0.113 0.000 1.104 167 F CA 1.533 59.578 58.000 0.076 0.000 1.232 167 F CB -0.345 38.734 39.000 0.131 0.000 0.987 167 F HN -0.111 nan 8.300 nan 0.000 0.475 168 V N 1.014 121.026 119.914 0.163 0.000 2.295 168 V HA -0.336 3.784 4.120 -0.000 0.000 0.246 168 V C 2.520 178.575 176.094 -0.064 0.000 1.049 168 V CA 2.372 64.697 62.300 0.042 0.000 1.024 168 V CB -0.905 30.970 31.823 0.087 0.000 0.648 168 V HN 0.354 nan 8.190 nan 0.000 0.447 169 K N 0.499 120.858 120.400 -0.067 0.000 2.057 169 K HA -0.265 4.055 4.320 -0.000 0.000 0.207 169 K C 2.310 178.795 176.600 -0.192 0.000 1.049 169 K CA 2.023 58.249 56.287 -0.101 0.000 0.931 169 K CB -0.191 32.260 32.500 -0.081 0.000 0.714 169 K HN 0.412 nan 8.250 nan 0.000 0.440 170 K N -0.153 120.063 120.400 -0.306 0.000 1.991 170 K HA -0.189 4.131 4.320 -0.000 0.000 0.212 170 K C 1.858 178.063 176.600 -0.658 0.000 1.049 170 K CA 2.181 58.143 56.287 -0.542 0.000 0.932 170 K CB -0.297 31.742 32.500 -0.768 0.000 0.717 170 K HN 0.295 nan 8.250 nan 0.000 0.441 171 W N 0.823 121.860 121.300 -0.438 0.000 2.436 171 W HA -0.088 4.572 4.660 -0.000 0.000 0.284 171 W C 2.592 178.968 176.519 -0.238 0.000 1.225 171 W CA 0.907 57.999 57.345 -0.421 0.000 1.271 171 W CB -0.213 28.866 29.460 -0.634 0.000 1.114 171 W HN 0.243 nan 8.180 nan 0.000 0.559 172 S N -0.298 115.385 115.700 -0.028 0.000 2.406 172 S HA -0.175 4.295 4.470 -0.000 0.000 0.228 172 S C 1.810 176.392 174.600 -0.031 0.000 1.020 172 S CA 1.221 59.412 58.200 -0.015 0.000 0.965 172 S CB -1.017 62.164 63.200 -0.031 0.000 0.798 172 S HN 0.204 nan 8.310 nan 0.000 0.488 173 S N 1.230 116.878 115.700 -0.085 0.000 2.561 173 S HA 0.161 4.631 4.470 -0.000 0.000 0.225 173 S C 1.461 176.012 174.600 -0.083 0.000 0.977 173 S CA -0.228 57.921 58.200 -0.085 0.000 0.926 173 S CB -0.356 62.771 63.200 -0.122 0.000 0.769 173 S HN 0.558 nan 8.310 nan 0.000 0.533 174 R N 0.461 120.914 120.500 -0.078 0.000 2.466 174 R HA 0.335 4.675 4.340 -0.000 0.000 0.279 174 R C 1.221 177.542 176.300 0.035 0.000 0.976 174 R CA 0.342 56.415 56.100 -0.045 0.000 1.081 174 R CB 0.139 30.392 30.300 -0.079 0.000 1.215 174 R HN 0.525 nan 8.270 nan 0.000 0.546 175 G N 0.984 109.807 108.800 0.040 0.000 2.143 175 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.249 175 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.249 175 G C -0.375 174.582 174.900 0.095 0.000 0.981 175 G CA -0.358 44.782 45.100 0.066 0.000 0.665 175 G HN 0.320 nan 8.290 nan 0.000 0.528 176 N N 0.122 118.887 118.700 0.108 0.000 2.430 176 N HA 0.565 5.305 4.740 -0.000 0.000 0.292 176 N C 1.438 176.992 175.510 0.074 0.000 1.051 176 N CA 0.056 53.177 53.050 0.119 0.000 0.917 176 N CB 1.293 39.883 38.487 0.172 0.000 1.164 176 N HN 0.462 nan 8.380 nan 0.000 0.484 177 I N -2.055 118.550 120.570 0.058 0.000 4.018 177 I HA 0.534 4.704 4.170 -0.000 0.000 0.337 177 I C 0.307 176.407 176.117 -0.028 0.000 1.327 177 I CA -0.223 61.073 61.300 -0.006 0.000 1.100 177 I CB 0.399 38.396 38.000 -0.005 0.000 1.025 177 I HN 0.290 nan 8.210 nan 0.000 0.396 178 A N 0.479 123.311 122.820 0.020 0.000 2.586 178 A HA 0.740 5.060 4.320 -0.000 0.000 0.290 178 A C -1.634 175.976 177.584 0.045 0.000 1.086 178 A CA -0.471 51.578 52.037 0.019 0.000 0.665 178 A CB 1.876 20.886 19.000 0.017 0.000 1.279 178 A HN 0.064 nan 8.150 nan 0.000 0.423 179 V N 0.785 120.727 119.914 0.047 0.000 2.709 179 V HA 0.847 4.967 4.120 -0.000 0.000 0.308 179 V C -0.696 175.395 176.094 -0.004 0.000 1.062 179 V CA 0.210 62.538 62.300 0.046 0.000 0.901 179 V CB 1.669 33.605 31.823 0.187 0.000 1.003 179 V HN 1.483 nan 8.190 nan 0.000 0.425 180 E N 5.416 125.569 120.200 -0.078 0.000 2.350 180 E HA 0.556 4.906 4.350 -0.000 0.000 0.243 180 E C -0.490 176.024 176.600 -0.144 0.000 0.959 180 E CA -0.636 55.723 56.400 -0.068 0.000 0.883 180 E CB 1.385 31.055 29.700 -0.050 0.000 1.820 180 E HN 0.415 nan 8.360 nan 0.000 0.441 181 M N -0.767 118.762 119.600 -0.118 0.000 2.268 181 M HA 0.335 4.815 4.480 -0.000 0.000 0.355 181 M C -0.026 176.172 176.300 -0.170 0.000 0.938 181 M CA 0.197 55.408 55.300 -0.149 0.000 1.025 181 M CB 0.783 33.341 32.600 -0.070 0.000 1.773 181 M HN 0.462 nan 8.290 nan 0.000 0.613 182 E N -0.667 119.413 120.200 -0.201 0.000 2.541 182 E HA 0.138 4.488 4.350 -0.000 0.000 0.219 182 E C 1.475 177.862 176.600 -0.355 0.000 0.922 182 E CA 0.167 56.401 56.400 -0.277 0.000 1.095 182 E CB 0.169 29.644 29.700 -0.375 0.000 1.112 182 E HN 0.317 nan 8.360 nan 0.000 0.516 183 C N 1.114 120.176 119.300 -0.397 0.000 2.413 183 C HA -0.111 4.349 4.460 -0.000 0.000 0.276 183 C C 2.778 177.323 174.990 -0.742 0.000 1.248 183 C CA 1.324 59.912 59.018 -0.716 0.000 1.742 183 C CB -0.865 26.476 27.740 -0.665 0.000 2.017 183 C HN 0.585 nan 8.230 nan 0.000 0.481 184 A N 0.142 122.756 122.820 -0.343 0.000 1.883 184 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 184 A C 2.192 179.735 177.584 -0.068 0.000 1.186 184 A CA 2.667 54.617 52.037 -0.145 0.000 0.624 184 A CB -1.177 17.762 19.000 -0.101 0.000 0.822 184 A HN 0.578 nan 8.150 nan 0.000 0.444 185 T N 0.047 114.526 114.554 -0.125 0.000 2.708 185 T HA -0.142 4.208 4.350 -0.000 0.000 0.266 185 T C 1.866 176.428 174.700 -0.230 0.000 1.037 185 T CA 1.530 63.481 62.100 -0.249 0.000 1.146 185 T CB -0.446 68.233 68.868 -0.315 0.000 0.865 185 T HN 0.364 nan 8.240 nan 0.000 0.435 186 L N 0.700 121.761 121.223 -0.270 0.000 1.989 186 L HA -0.026 4.314 4.340 -0.000 0.000 0.211 186 L C 2.100 179.005 176.870 0.059 0.000 1.071 186 L CA 1.806 56.540 54.840 -0.178 0.000 0.749 186 L CB -0.935 40.956 42.059 -0.279 0.000 0.890 186 L HN 0.339 nan 8.230 nan 0.000 0.431 187 F N -0.865 119.074 119.950 -0.018 0.000 2.102 187 F HA -0.243 4.284 4.527 -0.000 0.000 0.298 187 F C 2.345 178.130 175.800 -0.024 0.000 1.105 187 F CA 1.189 59.195 58.000 0.009 0.000 1.239 187 F CB -0.864 38.151 39.000 0.026 0.000 0.991 187 F HN 0.102 nan 8.300 nan 0.000 0.474 188 T N 0.732 115.375 114.554 0.148 0.000 2.777 188 T HA -0.182 4.168 4.350 -0.000 0.000 0.266 188 T C 1.820 176.448 174.700 -0.120 0.000 1.040 188 T CA 0.973 63.096 62.100 0.038 0.000 1.141 188 T CB -0.467 68.453 68.868 0.086 0.000 0.868 188 T HN 0.037 nan 8.240 nan 0.000 0.444 189 L N 1.228 122.315 121.223 -0.227 0.000 2.046 189 L HA 0.007 4.347 4.340 -0.000 0.000 0.208 189 L C 2.502 179.079 176.870 -0.488 0.000 1.077 189 L CA 1.606 56.179 54.840 -0.444 0.000 0.747 189 L CB -0.959 40.841 42.059 -0.432 0.000 0.896 189 L HN 0.110 nan 8.230 nan 0.000 0.432 190 S N -0.684 114.916 115.700 -0.166 0.000 2.382 190 S HA -0.139 4.331 4.470 -0.000 0.000 0.228 190 S C 1.919 176.422 174.600 -0.162 0.000 1.027 190 S CA 0.925 59.091 58.200 -0.056 0.000 0.991 190 S CB -0.200 63.190 63.200 0.317 0.000 0.823 190 S HN 0.363 nan 8.310 nan 0.000 0.469 191 K N 1.001 121.341 120.400 -0.100 0.000 2.097 191 K HA 0.066 4.386 4.320 -0.000 0.000 0.205 191 K C 2.081 178.588 176.600 -0.154 0.000 1.050 191 K CA 0.770 57.007 56.287 -0.084 0.000 0.938 191 K CB -0.767 31.715 32.500 -0.029 0.000 0.718 191 K HN 0.273 nan 8.250 nan 0.000 0.442 192 V N 1.755 121.534 119.914 -0.226 0.000 2.453 192 V HA -0.142 3.978 4.120 -0.000 0.000 0.247 192 V C 2.009 177.908 176.094 -0.326 0.000 1.048 192 V CA 1.434 63.593 62.300 -0.234 0.000 1.049 192 V CB -0.220 31.459 31.823 -0.240 0.000 0.672 192 V HN 0.187 nan 8.190 nan 0.000 0.457 193 K N -0.188 119.860 120.400 -0.586 0.000 2.400 193 K HA 0.218 4.538 4.320 -0.000 0.000 0.194 193 K C 1.525 177.781 176.600 -0.573 0.000 1.033 193 K CA 0.861 56.685 56.287 -0.772 0.000 1.021 193 K CB 0.303 31.760 32.500 -1.738 0.000 0.808 193 K HN 0.551 nan 8.250 nan 0.000 0.505 194 G N 1.327 109.900 108.800 -0.378 0.000 2.132 194 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.234 194 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.234 194 G C -0.341 174.605 174.900 0.077 0.000 0.989 194 G CA -0.213 44.819 45.100 -0.114 0.000 0.676 194 G HN 0.057 nan 8.290 nan 0.000 0.522 195 W N 0.304 121.655 121.300 0.085 0.000 2.283 195 W HA 0.687 5.346 4.660 -0.000 0.000 0.341 195 W C 0.460 177.050 176.519 0.118 0.000 1.206 195 W CA -1.200 56.227 57.345 0.136 0.000 1.294 195 W CB 0.541 30.180 29.460 0.299 0.000 1.154 195 W HN -0.133 nan 8.180 nan 0.000 0.613 196 K N 2.000 122.599 120.400 0.332 0.000 2.263 196 K HA 0.482 4.801 4.320 -0.000 0.000 0.272 196 K C -0.437 176.308 176.600 0.241 0.000 1.033 196 K CA -0.334 56.075 56.287 0.203 0.000 0.884 196 K CB 1.470 34.034 32.500 0.105 0.000 1.107 196 K HN 0.266 nan 8.250 nan 0.000 0.460 197 S N 0.581 116.429 115.700 0.248 0.000 2.632 197 S HA 0.901 5.371 4.470 -0.000 0.000 0.289 197 S C -0.950 173.778 174.600 0.212 0.000 1.115 197 S CA -0.817 57.561 58.200 0.297 0.000 0.889 197 S CB 2.163 65.622 63.200 0.430 0.000 1.116 197 S HN 0.697 nan 8.310 nan 0.000 0.486 198 A N 0.724 123.704 122.820 0.268 0.000 2.557 198 A HA 0.926 5.246 4.320 -0.000 0.000 0.292 198 A C -1.293 176.484 177.584 0.322 0.000 1.139 198 A CA -0.762 51.414 52.037 0.231 0.000 0.665 198 A CB 1.459 20.509 19.000 0.084 0.000 1.285 198 A HN 0.646 nan 8.150 nan 0.000 0.433 199 T N -0.013 114.710 114.554 0.282 0.000 3.041 199 T HA 0.580 4.930 4.350 -0.000 0.000 0.321 199 T C -1.422 173.372 174.700 0.156 0.000 1.184 199 T CA -0.356 61.887 62.100 0.238 0.000 1.050 199 T CB 1.527 70.543 68.868 0.247 0.000 1.159 199 T HN 1.081 nan 8.240 nan 0.000 0.469 200 V N 3.625 123.642 119.914 0.171 0.000 2.656 200 V HA 0.684 4.804 4.120 -0.000 0.000 0.307 200 V C -0.775 175.474 176.094 0.258 0.000 1.051 200 V CA -0.894 61.484 62.300 0.131 0.000 0.893 200 V CB 1.818 33.673 31.823 0.053 0.000 0.999 200 V HN 0.717 nan 8.190 nan 0.000 0.426 201 L N 3.502 124.848 121.223 0.205 0.000 2.354 201 L HA 0.711 5.051 4.340 -0.000 0.000 0.269 201 L C -0.772 176.214 176.870 0.193 0.000 1.005 201 L CA -1.016 53.913 54.840 0.148 0.000 0.819 201 L CB 2.352 44.465 42.059 0.089 0.000 1.311 201 L HN 0.346 nan 8.230 nan 0.000 0.423 202 V N 2.670 122.625 119.914 0.067 0.000 2.370 202 V HA 0.220 4.340 4.120 -0.000 0.000 0.279 202 V C 0.182 176.267 176.094 -0.015 0.000 1.029 202 V CA -0.708 61.618 62.300 0.045 0.000 0.870 202 V CB 1.718 33.529 31.823 -0.019 0.000 0.984 202 V HN 0.417 nan 8.190 nan 0.000 0.451 203 V N 5.402 125.297 119.914 -0.031 0.000 2.421 203 V HA 0.089 4.209 4.120 -0.000 0.000 0.271 203 V C 1.242 177.314 176.094 -0.037 0.000 1.031 203 V CA 0.757 63.040 62.300 -0.029 0.000 1.032 203 V CB 0.890 32.693 31.823 -0.033 0.000 1.009 203 V HN 1.104 nan 8.190 nan 0.000 0.477 204 S N 1.712 117.399 115.700 -0.022 0.000 2.539 204 S HA 0.280 4.750 4.470 -0.000 0.000 0.221 204 S C 0.034 174.630 174.600 -0.005 0.000 0.987 204 S CA -0.239 57.952 58.200 -0.015 0.000 0.929 204 S CB 0.149 63.343 63.200 -0.010 0.000 0.832 204 S HN 0.771 nan 8.310 nan 0.000 0.492 205 D N 0.362 120.756 120.400 -0.010 0.000 2.722 205 D HA 0.277 4.917 4.640 -0.000 0.000 0.231 205 D C -2.195 174.091 176.300 -0.023 0.000 1.218 205 D CA -0.284 53.711 54.000 -0.009 0.000 0.753 205 D CB 1.154 41.957 40.800 0.005 0.000 1.471 205 D HN -0.001 nan 8.370 nan 0.000 0.455 206 N N 3.522 122.205 118.700 -0.028 0.000 2.483 206 N HA 0.253 4.993 4.740 -0.000 0.000 0.267 206 N C 0.341 175.833 175.510 -0.029 0.000 0.998 206 N CA -0.359 52.665 53.050 -0.043 0.000 0.918 206 N CB 1.228 39.681 38.487 -0.057 0.000 1.215 206 N HN 0.494 nan 8.380 nan 0.000 0.500 207 L N 1.784 122.994 121.223 -0.021 0.000 2.610 207 L HA 0.136 4.476 4.340 -0.000 0.000 0.232 207 L C 1.570 178.440 176.870 -0.001 0.000 1.149 207 L CA 0.461 55.300 54.840 -0.002 0.000 0.872 207 L CB -0.043 42.035 42.059 0.032 0.000 0.992 207 L HN 0.487 nan 8.230 nan 0.000 0.447 208 A N -0.751 122.055 122.820 -0.024 0.000 2.431 208 A HA 0.219 4.539 4.320 -0.000 0.000 0.239 208 A C 0.658 178.226 177.584 -0.027 0.000 1.230 208 A CA -0.024 51.997 52.037 -0.026 0.000 0.928 208 A CB 0.392 19.363 19.000 -0.049 0.000 1.006 208 A HN 0.238 nan 8.150 nan 0.000 0.520 215 T N 2.902 117.462 114.554 0.010 0.000 2.899 215 T HA 0.262 4.612 4.350 -0.000 0.000 0.295 215 T C 1.209 175.916 174.700 0.011 0.000 1.033 215 T CA -0.000 62.106 62.100 0.011 0.000 1.084 215 T CB 1.330 70.205 68.868 0.012 0.000 0.979 215 T HN 0.836 nan 8.240 nan 0.000 0.532 216 K N 0.973 121.379 120.400 0.011 0.000 2.286 216 K HA -0.160 4.160 4.320 -0.000 0.000 0.203 216 K C 1.384 177.993 176.600 0.015 0.000 1.045 216 K CA 1.258 57.551 56.287 0.011 0.000 0.935 216 K CB -0.058 32.447 32.500 0.009 0.000 0.737 216 K HN 0.528 nan 8.250 nan 0.000 0.460 217 E N 1.615 121.825 120.200 0.016 0.000 2.158 217 E HA -0.093 4.257 4.350 -0.000 0.000 0.191 217 E C 1.732 178.347 176.600 0.025 0.000 0.982 217 E CA 1.030 57.442 56.400 0.020 0.000 0.823 217 E CB 0.020 29.731 29.700 0.018 0.000 0.766 217 E HN 0.571 nan 8.360 nan 0.000 0.468 218 E N 0.774 120.987 120.200 0.023 0.000 2.158 218 E HA -0.017 4.333 4.350 -0.000 0.000 0.191 218 E C 2.177 178.794 176.600 0.028 0.000 0.982 218 E CA 0.181 56.596 56.400 0.026 0.000 0.823 218 E CB 0.095 29.807 29.700 0.020 0.000 0.766 218 E HN 0.118 nan 8.360 nan 0.000 0.468 219 L N 1.111 122.347 121.223 0.022 0.000 2.023 219 L HA -0.171 4.169 4.340 -0.000 0.000 0.205 219 L C 2.096 178.990 176.870 0.041 0.000 1.073 219 L CA 1.405 56.257 54.840 0.020 0.000 0.745 219 L CB -0.061 42.003 42.059 0.009 0.000 0.900 219 L HN 0.096 nan 8.230 nan 0.000 0.435 220 E N -0.116 120.106 120.200 0.038 0.000 2.097 220 E HA -0.338 4.012 4.350 -0.000 0.000 0.196 220 E C 2.073 178.715 176.600 0.071 0.000 1.000 220 E CA 1.741 58.169 56.400 0.048 0.000 0.804 220 E CB -0.089 29.631 29.700 0.034 0.000 0.740 220 E HN 0.371 nan 8.360 nan 0.000 0.454 221 K N 0.628 121.068 120.400 0.067 0.000 2.057 221 K HA -0.157 4.163 4.320 -0.000 0.000 0.206 221 K C 2.362 179.040 176.600 0.130 0.000 1.050 221 K CA 1.474 57.810 56.287 0.082 0.000 0.935 221 K CB -0.141 32.399 32.500 0.066 0.000 0.715 221 K HN -0.020 nan 8.250 nan 0.000 0.439 222 S N 0.086 115.868 115.700 0.136 0.000 2.359 222 S HA -0.118 4.352 4.470 -0.000 0.000 0.224 222 S C 1.938 176.752 174.600 0.357 0.000 1.035 222 S CA 1.472 59.803 58.200 0.218 0.000 1.018 222 S CB -0.287 62.952 63.200 0.064 0.000 0.876 222 S HN 0.232 nan 8.310 nan 0.000 0.448 223 V N 2.495 122.561 119.914 0.253 0.000 2.287 223 V HA -0.194 3.926 4.120 -0.000 0.000 0.248 223 V C 2.694 179.004 176.094 0.360 0.000 1.053 223 V CA 1.972 64.462 62.300 0.317 0.000 1.027 223 V CB -0.609 31.303 31.823 0.150 0.000 0.646 223 V HN 0.505 nan 8.190 nan 0.000 0.447 224 M N -0.380 119.343 119.600 0.206 0.000 2.086 224 M HA -0.170 4.310 4.480 -0.000 0.000 0.261 224 M C 2.082 178.433 176.300 0.085 0.000 1.067 224 M CA 1.779 57.157 55.300 0.128 0.000 1.116 224 M CB -1.369 31.279 32.600 0.080 0.000 1.348 224 M HN 0.386 nan 8.290 nan 0.000 0.407 225 D N -0.079 120.387 120.400 0.111 0.000 2.149 225 D HA -0.106 4.534 4.640 -0.000 0.000 0.198 225 D C 1.969 178.197 176.300 -0.121 0.000 0.990 225 D CA 1.688 55.706 54.000 0.030 0.000 0.839 225 D CB -0.481 40.387 40.800 0.113 0.000 0.948 225 D HN 0.470 nan 8.370 nan 0.000 0.460 226 G N 0.696 109.509 108.800 0.021 0.000 2.421 226 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.217 226 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.217 226 G C 1.728 176.325 174.900 -0.505 0.000 1.143 226 G CA 0.950 45.914 45.100 -0.227 0.000 0.784 226 G HN 0.377 nan 8.290 nan 0.000 0.541 227 A N 0.981 123.576 122.820 -0.375 0.000 1.933 227 A HA 0.002 4.322 4.320 -0.000 0.000 0.218 227 A C 2.290 179.642 177.584 -0.387 0.000 1.175 227 A CA 1.888 53.630 52.037 -0.491 0.000 0.628 227 A CB -0.304 18.612 19.000 -0.140 0.000 0.814 227 A HN 0.383 nan 8.150 nan 0.000 0.444 228 K N -0.268 119.966 120.400 -0.278 0.000 2.057 228 K HA -0.019 4.301 4.320 -0.000 0.000 0.206 228 K C 2.295 178.715 176.600 -0.300 0.000 1.050 228 K CA 1.064 57.225 56.287 -0.211 0.000 0.935 228 K CB -0.314 32.123 32.500 -0.104 0.000 0.715 228 K HN 0.429 nan 8.250 nan 0.000 0.439 229 A N 1.072 123.600 122.820 -0.487 0.000 1.933 229 A HA -0.115 4.205 4.320 -0.000 0.000 0.218 229 A C 2.371 179.731 177.584 -0.374 0.000 1.175 229 A CA 1.340 53.014 52.037 -0.605 0.000 0.628 229 A CB -0.600 17.503 19.000 -1.495 0.000 0.814 229 A HN 0.066 nan 8.150 nan 0.000 0.444 230 V N 0.063 119.762 119.914 -0.359 0.000 2.358 230 V HA -0.232 3.888 4.120 -0.000 0.000 0.246 230 V C 2.543 178.478 176.094 -0.265 0.000 1.047 230 V CA 1.875 64.037 62.300 -0.229 0.000 1.035 230 V CB -0.731 30.903 31.823 -0.316 0.000 0.658 230 V HN 0.568 nan 8.190 nan 0.000 0.452 231 L N -0.233 120.744 121.223 -0.410 0.000 2.083 231 L HA -0.176 4.164 4.340 -0.000 0.000 0.209 231 L C 2.363 178.989 176.870 -0.406 0.000 1.083 231 L CA 1.423 55.891 54.840 -0.620 0.000 0.752 231 L CB -0.758 40.525 42.059 -1.293 0.000 0.899 231 L HN 0.340 nan 8.230 nan 0.000 0.433 232 D N -0.515 119.770 120.400 -0.192 0.000 2.117 232 D HA -0.153 4.487 4.640 -0.000 0.000 0.197 232 D C 2.186 178.468 176.300 -0.028 0.000 0.987 232 D CA 1.717 55.728 54.000 0.018 0.000 0.829 232 D CB -0.279 40.514 40.800 -0.013 0.000 0.961 232 D HN 0.249 nan 8.370 nan 0.000 0.460 233 T N 1.249 115.758 114.554 -0.075 0.000 2.708 233 T HA -0.070 4.280 4.350 -0.000 0.000 0.266 233 T C 2.200 176.871 174.700 -0.050 0.000 1.037 233 T CA 0.467 62.537 62.100 -0.051 0.000 1.146 233 T CB -0.354 68.490 68.868 -0.039 0.000 0.865 233 T HN 0.120 nan 8.240 nan 0.000 0.435 234 L N 1.307 122.483 121.223 -0.078 0.000 2.187 234 L HA -0.084 4.256 4.340 -0.000 0.000 0.213 234 L C 2.297 179.141 176.870 -0.043 0.000 1.100 234 L CA 1.369 56.166 54.840 -0.073 0.000 0.765 234 L CB -0.631 41.362 42.059 -0.110 0.000 0.904 234 L HN 0.456 nan 8.230 nan 0.000 0.437 235 T N -4.749 109.796 114.554 -0.014 0.000 3.215 235 T HA 0.180 4.530 4.350 -0.000 0.000 0.271 235 T C 0.609 175.324 174.700 0.024 0.000 1.012 235 T CA -0.083 62.035 62.100 0.029 0.000 0.899 235 T CB 0.027 68.966 68.868 0.118 0.000 1.089 235 T HN 0.224 nan 8.240 nan 0.000 0.552 236 S N 0.000 115.702 115.700 0.004 0.000 2.498 236 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 236 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 236 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 236 S HN 0.000 nan 8.310 nan 0.000 0.517