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 3fdc_1_B DATA FIRST_RESID 3 DATA SEQUENCE KcSLTGKWTN DLGSNMTIGA VNSRGEFTGT YTTAVTATSN EIKESPLHGT DATA SEQUENCE ENTXXKRTQP TFGFTVNWKF SESTTVFTGQ cFIDRNGKEV LKTMWLLRSS DATA SEQUENCE VNDIGDDWKA TRVGINIFTR L 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.631 176.600 0.052 0.000 0.988 3 K CA 0.000 56.311 56.287 0.039 0.000 0.838 3 K CB 0.000 nan 32.500 nan 0.000 1.064 4 c N 2.413 121.048 118.600 0.058 0.000 3.482 4 c HA 0.543 5.112 4.570 -0.002 0.000 0.208 4 c C 0.672 174.807 174.090 0.075 0.000 1.306 4 c CA -0.300 56.081 56.329 0.086 0.000 1.254 4 c CB -0.890 41.677 42.510 0.096 0.000 1.832 4 c HN 0.977 nan 8.230 nan 0.000 0.554 5 S N 0.943 116.677 115.700 0.056 0.000 2.568 5 S HA 0.213 4.682 4.470 -0.002 0.000 0.282 5 S C 1.089 175.731 174.600 0.070 0.000 1.338 5 S CA -0.111 58.108 58.200 0.032 0.000 1.045 5 S CB 0.456 63.659 63.200 0.006 0.000 0.873 5 S HN 0.692 nan 8.310 nan 0.000 0.516 6 L N 3.712 124.912 121.223 -0.037 0.000 2.477 6 L HA 0.128 4.467 4.340 -0.002 0.000 0.220 6 L C 1.027 177.852 176.870 -0.076 0.000 1.106 6 L CA 0.812 55.553 54.840 -0.165 0.000 0.851 6 L CB -1.064 40.687 42.059 -0.513 0.000 0.994 6 L HN 0.669 nan 8.230 nan 0.000 0.462 7 T N 0.269 114.788 114.554 -0.057 0.000 2.903 7 T HA 0.464 4.813 4.350 -0.002 0.000 0.314 7 T C 0.542 175.249 174.700 0.012 0.000 1.078 7 T CA 0.561 62.633 62.100 -0.047 0.000 1.114 7 T CB 1.300 70.137 68.868 -0.050 0.000 0.987 7 T HN 0.564 nan 8.240 nan 0.000 0.548 8 G N 1.501 110.289 108.800 -0.021 0.000 2.316 8 G HA2 0.127 4.086 3.960 -0.002 0.000 0.349 8 G HA3 0.127 4.086 3.960 -0.002 0.000 0.349 8 G C -1.860 173.000 174.900 -0.066 0.000 1.274 8 G CA -1.069 43.965 45.100 -0.111 0.000 1.018 8 G HN 0.681 nan 8.290 nan 0.000 0.486 9 K N -0.568 119.710 120.400 -0.203 0.000 2.345 9 K HA 0.628 4.947 4.320 -0.002 0.000 0.255 9 K C -1.544 174.952 176.600 -0.174 0.000 0.934 9 K CA -0.441 55.792 56.287 -0.090 0.000 0.801 9 K CB 2.089 34.529 32.500 -0.099 0.000 1.137 9 K HN 0.459 nan 8.250 nan 0.000 0.424 10 W N 0.548 121.763 121.300 -0.141 0.000 2.936 10 W HA 0.383 5.043 4.660 -0.001 0.000 0.338 10 W C -0.048 176.474 176.519 0.005 0.000 1.121 10 W CA -0.720 56.584 57.345 -0.069 0.000 1.209 10 W CB 1.958 31.340 29.460 -0.130 0.000 1.420 10 W HN 0.349 nan 8.180 nan 0.000 0.516 11 T N 2.097 116.857 114.554 0.343 0.000 2.855 11 T HA 0.552 4.901 4.350 -0.002 0.000 0.281 11 T C -0.546 174.398 174.700 0.406 0.000 1.007 11 T CA -0.584 61.681 62.100 0.276 0.000 1.009 11 T CB 0.442 69.398 68.868 0.148 0.000 0.983 11 T HN 0.493 nan 8.240 nan 0.000 0.455 12 N N 2.285 121.191 118.700 0.343 0.000 2.404 12 N HA 0.304 5.043 4.740 -0.002 0.000 0.297 12 N C 0.984 176.552 175.510 0.095 0.000 1.163 12 N CA -0.662 52.497 53.050 0.182 0.000 0.864 12 N CB 0.950 39.435 38.487 -0.003 0.000 1.247 12 N HN 0.640 nan 8.380 nan 0.000 0.510 13 D N 0.688 121.112 120.400 0.039 0.000 2.203 13 D HA -0.247 4.392 4.640 -0.002 0.000 0.199 13 D C 1.243 177.583 176.300 0.068 0.000 0.997 13 D CA 1.216 55.250 54.000 0.055 0.000 0.863 13 D CB -0.112 40.714 40.800 0.045 0.000 0.928 13 D HN 0.522 nan 8.370 nan 0.000 0.458 14 L N -0.671 120.602 121.223 0.083 0.000 2.478 14 L HA 0.099 4.438 4.340 -0.002 0.000 0.223 14 L C 1.984 178.900 176.870 0.076 0.000 1.140 14 L CA 0.984 55.879 54.840 0.090 0.000 0.842 14 L CB -0.045 42.086 42.059 0.119 0.000 0.953 14 L HN 0.446 nan 8.230 nan 0.000 0.452 15 G N -1.671 107.177 108.800 0.080 0.000 2.316 15 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.203 15 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.203 15 G C 0.435 175.370 174.900 0.059 0.000 0.999 15 G CA 0.106 45.244 45.100 0.063 0.000 0.649 15 G HN 0.258 nan 8.290 nan 0.000 0.489 16 S N 0.980 116.724 115.700 0.072 0.000 2.598 16 S HA 0.497 4.966 4.470 -0.002 0.000 0.256 16 S C 0.150 174.748 174.600 -0.003 0.000 1.350 16 S CA 0.112 58.319 58.200 0.011 0.000 0.984 16 S CB 0.518 63.698 63.200 -0.033 0.000 0.930 16 S HN 0.501 nan 8.310 nan 0.000 0.577 17 N N 0.953 119.577 118.700 -0.128 0.000 2.249 17 N HA 0.417 5.156 4.740 -0.002 0.000 0.296 17 N C -1.214 174.130 175.510 -0.277 0.000 1.051 17 N CA -0.363 52.625 53.050 -0.104 0.000 0.815 17 N CB 1.858 40.307 38.487 -0.062 0.000 1.487 17 N HN 0.543 nan 8.380 nan 0.000 0.475 18 M N 1.200 120.680 119.600 -0.199 0.000 2.259 18 M HA 0.370 4.849 4.480 -0.002 0.000 0.304 18 M C -1.339 174.896 176.300 -0.108 0.000 1.019 18 M CA -0.284 54.863 55.300 -0.254 0.000 0.922 18 M CB 1.508 33.858 32.600 -0.415 0.000 1.600 18 M HN 0.280 nan 8.290 nan 0.000 0.433 19 T N 6.065 120.548 114.554 -0.118 0.000 2.786 19 T HA 0.626 4.975 4.350 -0.002 0.000 0.283 19 T C -0.601 174.018 174.700 -0.136 0.000 0.992 19 T CA -0.363 61.689 62.100 -0.081 0.000 0.954 19 T CB 0.833 69.661 68.868 -0.067 0.000 0.934 19 T HN 0.568 nan 8.240 nan 0.000 0.440 20 I N 1.863 122.357 120.570 -0.126 0.000 2.603 20 I HA 0.617 4.786 4.170 -0.002 0.000 0.300 20 I C 0.988 177.036 176.117 -0.115 0.000 1.017 20 I CA -0.756 60.424 61.300 -0.200 0.000 1.098 20 I CB 2.112 39.868 38.000 -0.406 0.000 1.279 20 I HN 0.713 nan 8.210 nan 0.000 0.437 21 G N 2.544 111.297 108.800 -0.078 0.000 2.641 21 G HA2 0.629 4.588 3.960 -0.002 0.000 0.239 21 G HA3 0.629 4.588 3.960 -0.002 0.000 0.239 21 G C -0.559 174.328 174.900 -0.022 0.000 1.402 21 G CA -0.534 44.546 45.100 -0.033 0.000 1.046 21 G HN 0.731 nan 8.290 nan 0.000 0.565 22 A N -0.808 122.015 122.820 0.004 0.000 2.454 22 A HA 0.472 4.791 4.320 -0.002 0.000 0.260 22 A C 0.202 177.817 177.584 0.051 0.000 1.106 22 A CA -0.188 51.856 52.037 0.013 0.000 0.780 22 A CB 0.488 19.495 19.000 0.011 0.000 1.044 22 A HN 1.123 nan 8.150 nan 0.000 0.498 23 V N 4.590 124.535 119.914 0.051 0.000 2.583 23 V HA 0.238 4.356 4.120 -0.002 0.000 0.287 23 V C 0.552 176.692 176.094 0.077 0.000 1.051 23 V CA -0.224 62.139 62.300 0.106 0.000 1.010 23 V CB 0.707 32.587 31.823 0.095 0.000 0.988 23 V HN 1.175 nan 8.190 nan 0.000 0.478 24 N N 4.311 123.061 118.700 0.084 0.000 2.694 24 N HA 0.201 4.940 4.740 -0.002 0.000 0.303 24 N C 1.204 176.742 175.510 0.046 0.000 1.364 24 N CA 0.382 53.462 53.050 0.050 0.000 0.862 24 N CB 0.045 38.556 38.487 0.040 0.000 1.107 24 N HN 0.580 nan 8.380 nan 0.000 0.512 25 S N -0.830 114.891 115.700 0.034 0.000 2.404 25 S HA 0.100 4.569 4.470 -0.002 0.000 0.223 25 S C 1.575 176.194 174.600 0.032 0.000 1.040 25 S CA 0.108 58.326 58.200 0.030 0.000 0.957 25 S CB -0.323 62.890 63.200 0.021 0.000 0.826 25 S HN 0.511 nan 8.310 nan 0.000 0.491 26 R N 1.245 121.761 120.500 0.027 0.000 2.328 26 R HA 0.261 4.600 4.340 -0.002 0.000 0.200 26 R C 1.524 177.845 176.300 0.035 0.000 0.983 26 R CA 0.460 56.573 56.100 0.023 0.000 1.062 26 R CB -0.312 29.994 30.300 0.009 0.000 0.956 26 R HN 0.670 nan 8.270 nan 0.000 0.479 27 G N 1.517 110.351 108.800 0.058 0.000 2.217 27 G HA2 -0.323 3.636 3.960 -0.002 0.000 0.246 27 G HA3 -0.323 3.636 3.960 -0.002 0.000 0.246 27 G C 0.166 175.144 174.900 0.130 0.000 0.990 27 G CA 0.345 45.505 45.100 0.099 0.000 0.627 27 G HN 0.541 nan 8.290 nan 0.000 0.522 28 E N 0.192 120.418 120.200 0.043 0.000 2.416 28 E HA 0.581 4.930 4.350 -0.002 0.000 0.254 28 E C 0.344 176.980 176.600 0.060 0.000 1.241 28 E CA 0.372 56.730 56.400 -0.071 0.000 0.969 28 E CB 0.623 30.265 29.700 -0.097 0.000 0.999 28 E HN 1.243 nan 8.360 nan 0.000 0.481 29 F N -2.870 117.085 119.950 0.008 0.000 2.978 29 F HA 0.582 5.108 4.527 -0.002 0.000 0.324 29 F C -1.518 174.264 175.800 -0.030 0.000 1.157 29 F CA -0.618 57.365 58.000 -0.028 0.000 0.879 29 F CB 1.026 39.980 39.000 -0.076 0.000 1.364 29 F HN 0.689 nan 8.300 nan 0.000 0.465 30 T N -1.590 113.132 114.554 0.280 0.000 2.840 30 T HA 0.907 5.255 4.350 -0.002 0.000 0.317 30 T C -0.622 174.084 174.700 0.010 0.000 1.401 30 T CA -0.340 61.806 62.100 0.076 0.000 1.028 30 T CB 1.313 70.208 68.868 0.046 0.000 1.317 30 T HN 2.231 nan 8.240 nan 0.000 0.495 31 G N 0.390 109.111 108.800 -0.131 0.000 2.340 31 G HA2 0.603 4.562 3.960 -0.002 0.000 0.299 31 G HA3 0.603 4.562 3.960 -0.002 0.000 0.299 31 G C -0.991 173.809 174.900 -0.167 0.000 1.291 31 G CA -0.180 44.837 45.100 -0.139 0.000 0.841 31 G HN 1.227 nan 8.290 nan 0.000 0.500 32 T N -2.422 112.063 114.554 -0.116 0.000 2.940 32 T HA 0.675 5.024 4.350 -0.002 0.000 0.288 32 T C -1.290 173.401 174.700 -0.015 0.000 1.033 32 T CA -0.653 61.409 62.100 -0.063 0.000 1.033 32 T CB 2.383 71.234 68.868 -0.029 0.000 1.079 32 T HN 1.106 nan 8.240 nan 0.000 0.496 33 Y N 0.771 121.005 120.300 -0.109 0.000 2.359 33 Y HA 0.367 4.916 4.550 -0.002 0.000 0.336 33 Y C -0.669 175.306 175.900 0.125 0.000 1.098 33 Y CA -0.615 57.446 58.100 -0.065 0.000 1.272 33 Y CB 0.969 39.318 38.460 -0.184 0.000 1.112 33 Y HN 0.844 nan 8.280 nan 0.000 0.481 34 T N 3.932 118.456 114.554 -0.050 0.000 2.727 34 T HA 0.128 4.477 4.350 -0.002 0.000 0.295 34 T C 0.381 175.080 174.700 -0.002 0.000 0.915 34 T CA -0.023 62.112 62.100 0.058 0.000 1.066 34 T CB 0.619 69.491 68.868 0.006 0.000 0.891 34 T HN 0.692 nan 8.240 nan 0.000 0.516 35 T N 1.655 116.366 114.554 0.262 0.000 2.899 35 T HA 0.437 4.786 4.350 -0.002 0.000 0.295 35 T C 1.048 175.792 174.700 0.072 0.000 1.033 35 T CA -0.433 61.806 62.100 0.232 0.000 1.084 35 T CB 0.477 69.522 68.868 0.294 0.000 0.979 35 T HN 0.619 nan 8.240 nan 0.000 0.532 36 A N 3.414 126.266 122.820 0.052 0.000 2.430 36 A HA 0.550 4.869 4.320 -0.002 0.000 0.243 36 A C 0.366 177.952 177.584 0.003 0.000 1.254 36 A CA 0.194 52.241 52.037 0.015 0.000 0.914 36 A CB -0.173 18.843 19.000 0.025 0.000 0.998 36 A HN 1.259 nan 8.150 nan 0.000 0.515 37 V N -4.283 115.631 119.914 -0.001 0.000 3.012 37 V HA 0.870 4.989 4.120 -0.002 0.000 0.307 37 V C -1.013 175.044 176.094 -0.061 0.000 1.166 37 V CA -0.410 61.875 62.300 -0.024 0.000 0.974 37 V CB 1.545 33.366 31.823 -0.002 0.000 1.040 37 V HN 0.034 nan 8.190 nan 0.000 0.428 38 T N 2.381 116.899 114.554 -0.061 0.000 2.933 38 T HA 0.769 5.117 4.350 -0.002 0.000 0.305 38 T C 0.358 175.034 174.700 -0.040 0.000 1.092 38 T CA 0.152 62.221 62.100 -0.051 0.000 1.008 38 T CB 1.856 70.705 68.868 -0.030 0.000 1.102 38 T HN 1.432 nan 8.240 nan 0.000 0.469 39 A N 1.498 124.289 122.820 -0.049 0.000 2.423 39 A HA 0.535 4.854 4.320 -0.002 0.000 0.246 39 A C 0.970 178.543 177.584 -0.017 0.000 1.278 39 A CA 0.072 52.088 52.037 -0.035 0.000 0.903 39 A CB 0.003 18.974 19.000 -0.048 0.000 0.997 39 A HN 0.669 nan 8.150 nan 0.000 0.510 40 T N -2.158 112.402 114.554 0.011 0.000 2.718 40 T HA 0.439 4.788 4.350 -0.002 0.000 0.267 40 T C 0.485 175.200 174.700 0.025 0.000 0.957 40 T CA 0.190 62.308 62.100 0.031 0.000 1.025 40 T CB 1.439 70.355 68.868 0.080 0.000 1.355 40 T HN -0.041 nan 8.240 nan 0.000 0.572 41 S N 1.387 117.107 115.700 0.032 0.000 2.664 41 S HA 0.360 4.829 4.470 -0.002 0.000 0.245 41 S C 0.168 174.775 174.600 0.011 0.000 1.019 41 S CA -0.610 57.595 58.200 0.009 0.000 0.996 41 S CB -0.203 63.002 63.200 0.007 0.000 0.878 41 S HN 0.478 nan 8.310 nan 0.000 0.493 42 N N 2.096 120.823 118.700 0.044 0.000 2.476 42 N HA 0.242 4.981 4.740 -0.002 0.000 0.276 42 N C -0.133 175.274 175.510 -0.172 0.000 1.204 42 N CA -0.458 52.614 53.050 0.037 0.000 0.974 42 N CB 0.601 39.254 38.487 0.277 0.000 1.204 42 N HN 0.160 nan 8.380 nan 0.000 0.543 43 E N 0.753 120.851 120.200 -0.169 0.000 2.351 43 E HA 0.064 4.413 4.350 -0.002 0.000 0.266 43 E C -0.557 175.655 176.600 -0.646 0.000 1.031 43 E CA -0.168 56.074 56.400 -0.264 0.000 0.911 43 E CB -0.007 29.624 29.700 -0.115 0.000 0.986 43 E HN 0.257 nan 8.360 nan 0.000 0.446 44 I N 4.309 124.484 120.570 -0.658 0.000 2.624 44 I HA 0.104 4.273 4.170 -0.002 0.000 0.307 44 I C 0.784 176.646 176.117 -0.426 0.000 1.191 44 I CA 0.864 61.648 61.300 -0.860 0.000 1.708 44 I CB -0.995 36.747 38.000 -0.431 0.000 1.521 44 I HN 0.459 nan 8.210 nan 0.000 0.805 45 K N 4.806 125.011 120.400 -0.325 0.000 2.156 45 K HA 0.401 4.720 4.320 -0.002 0.000 0.271 45 K C 0.371 177.142 176.600 0.285 0.000 0.995 45 K CA -0.747 55.586 56.287 0.076 0.000 0.890 45 K CB 0.568 33.165 32.500 0.162 0.000 1.073 45 K HN 0.615 nan 8.250 nan 0.000 0.454 46 E N 0.640 120.954 120.200 0.190 0.000 2.485 46 E HA 0.167 4.516 4.350 -0.002 0.000 0.266 46 E C -0.562 176.194 176.600 0.260 0.000 1.137 46 E CA 0.600 57.127 56.400 0.212 0.000 1.010 46 E CB 0.340 30.107 29.700 0.112 0.000 0.986 46 E HN 0.639 nan 8.360 nan 0.000 0.460 47 S N 1.536 117.369 115.700 0.222 0.000 2.565 47 S HA 0.411 4.880 4.470 -0.002 0.000 0.269 47 S C -2.737 171.866 174.600 0.006 0.000 1.153 47 S CA -0.999 57.283 58.200 0.137 0.000 0.835 47 S CB 2.089 65.408 63.200 0.199 0.000 1.122 47 S HN 0.475 nan 8.310 nan 0.000 0.462 48 P HA 0.521 nan 4.420 nan 0.000 0.292 48 P C -1.442 175.645 177.300 -0.355 0.000 1.283 48 P CA -0.707 62.268 63.100 -0.208 0.000 0.835 48 P CB 0.862 32.453 31.700 -0.182 0.000 1.017 49 L N 1.852 122.808 121.223 -0.445 0.000 2.365 49 L HA 0.632 4.970 4.340 -0.002 0.000 0.273 49 L C -0.928 175.628 176.870 -0.522 0.000 1.000 49 L CA -0.527 54.045 54.840 -0.446 0.000 0.819 49 L CB 1.223 42.994 42.059 -0.481 0.000 1.284 49 L HN 0.434 nan 8.230 nan 0.000 0.418 50 H N 2.058 121.062 119.070 -0.110 0.000 2.469 50 H HA 0.865 5.419 4.556 -0.003 0.000 0.342 50 H C -0.005 175.190 175.328 -0.221 0.000 1.115 50 H CA -0.186 55.755 56.048 -0.178 0.000 1.204 50 H CB 2.352 32.029 29.762 -0.140 0.000 1.492 50 H HN 1.077 nan 8.280 nan 0.000 0.499 51 G N 0.853 109.307 108.800 -0.577 0.000 2.608 51 G HA2 0.455 4.414 3.960 -0.002 0.000 0.291 51 G HA3 0.455 4.414 3.960 -0.002 0.000 0.291 51 G C -1.243 172.994 174.900 -1.104 0.000 1.425 51 G CA -0.510 44.198 45.100 -0.654 0.000 0.787 51 G HN 0.483 nan 8.290 nan 0.000 0.484 52 T N 0.074 114.418 114.554 -0.351 0.000 2.906 52 T HA 0.660 5.009 4.350 -0.002 0.000 0.295 52 T C -0.997 173.871 174.700 0.281 0.000 1.075 52 T CA -0.680 61.371 62.100 -0.081 0.000 1.005 52 T CB 2.072 70.918 68.868 -0.035 0.000 1.136 52 T HN 0.825 nan 8.240 nan 0.000 0.498 53 E N 1.787 122.164 120.200 0.297 0.000 2.272 53 E HA 0.403 4.752 4.350 -0.002 0.000 0.269 53 E C -0.745 175.960 176.600 0.175 0.000 0.877 53 E CA -0.918 55.670 56.400 0.314 0.000 0.755 53 E CB 1.338 31.236 29.700 0.330 0.000 1.192 53 E HN 0.367 nan 8.360 nan 0.000 0.422 54 N N 1.508 120.290 118.700 0.137 0.000 2.273 54 N HA 0.042 4.781 4.740 -0.002 0.000 0.227 54 N C -0.547 175.008 175.510 0.076 0.000 1.292 54 N CA 1.325 54.425 53.050 0.084 0.000 0.875 54 N CB 0.739 39.263 38.487 0.062 0.000 1.105 54 N HN 0.768 nan 8.380 nan 0.000 0.434 59 R N 0.654 121.177 120.500 0.038 0.000 2.573 59 R HA 0.349 4.688 4.340 -0.002 0.000 0.272 59 R C 1.206 177.534 176.300 0.047 0.000 1.009 59 R CA 0.205 56.331 56.100 0.043 0.000 1.059 59 R CB 1.021 31.349 30.300 0.046 0.000 1.112 59 R HN 0.558 nan 8.270 nan 0.000 0.517 60 T N -0.450 114.136 114.554 0.053 0.000 2.896 60 T HA -0.045 4.304 4.350 -0.002 0.000 0.263 60 T C 0.535 175.272 174.700 0.061 0.000 1.050 60 T CA 0.791 62.925 62.100 0.057 0.000 1.140 60 T CB 0.125 69.031 68.868 0.063 0.000 0.877 60 T HN 0.567 nan 8.240 nan 0.000 0.457 61 Q N 2.971 122.809 119.800 0.063 0.000 2.506 61 Q HA 0.393 4.732 4.340 -0.002 0.000 0.242 61 Q C -2.721 173.278 176.000 -0.003 0.000 1.060 61 Q CA -2.204 53.618 55.803 0.032 0.000 0.826 61 Q CB 1.866 30.652 28.738 0.080 0.000 1.169 61 Q HN 0.421 nan 8.270 nan 0.000 0.521 62 P HA 0.107 nan 4.420 nan 0.000 0.292 62 P C -0.555 176.772 177.300 0.044 0.000 1.283 62 P CA -0.440 62.682 63.100 0.037 0.000 0.835 62 P CB 1.540 33.284 31.700 0.073 0.000 1.017 63 T N 0.711 115.268 114.554 0.006 0.000 2.856 63 T HA 0.607 4.956 4.350 -0.002 0.000 0.292 63 T C 0.158 174.877 174.700 0.032 0.000 0.980 63 T CA -0.357 61.697 62.100 -0.078 0.000 1.091 63 T CB -0.076 68.725 68.868 -0.113 0.000 0.936 63 T HN 0.382 nan 8.240 nan 0.000 0.503 64 F N -0.394 119.561 119.950 0.008 0.000 2.782 64 F HA 0.977 5.503 4.527 -0.003 0.000 0.366 64 F C 0.010 175.855 175.800 0.075 0.000 1.171 64 F CA -1.468 56.585 58.000 0.088 0.000 1.064 64 F CB 1.092 40.190 39.000 0.164 0.000 1.449 64 F HN 0.929 nan 8.300 nan 0.000 0.520 65 G N 0.538 109.561 108.800 0.372 0.000 2.715 65 G HA2 0.534 4.493 3.960 -0.002 0.000 0.297 65 G HA3 0.534 4.493 3.960 -0.002 0.000 0.297 65 G C -2.152 172.928 174.900 0.300 0.000 1.386 65 G CA -0.717 44.471 45.100 0.147 0.000 1.157 65 G HN 1.050 nan 8.290 nan 0.000 0.585 66 F N -0.412 119.708 119.950 0.285 0.000 2.613 66 F HA 0.900 5.425 4.527 -0.004 0.000 0.314 66 F C -0.506 175.365 175.800 0.118 0.000 1.075 66 F CA -1.534 56.564 58.000 0.163 0.000 0.945 66 F CB 1.572 40.726 39.000 0.257 0.000 1.310 66 F HN 0.324 nan 8.300 nan 0.000 0.467 67 T N 2.153 116.919 114.554 0.353 0.000 2.779 67 T HA 0.581 4.930 4.350 -0.002 0.000 0.280 67 T C -0.936 173.816 174.700 0.088 0.000 0.987 67 T CA -0.557 61.653 62.100 0.183 0.000 0.966 67 T CB 1.509 70.426 68.868 0.081 0.000 0.933 67 T HN 0.571 nan 8.240 nan 0.000 0.442 68 V N 4.636 124.498 119.914 -0.087 0.000 2.311 68 V HA 0.289 4.408 4.120 -0.002 0.000 0.275 68 V C 0.490 176.190 176.094 -0.657 0.000 1.022 68 V CA -0.853 61.166 62.300 -0.468 0.000 0.830 68 V CB 0.749 32.057 31.823 -0.859 0.000 1.012 68 V HN 0.843 nan 8.190 nan 0.000 0.452 69 N N 5.191 123.656 118.700 -0.392 0.000 2.508 69 N HA 0.151 4.890 4.740 -0.002 0.000 0.253 69 N C -0.452 174.921 175.510 -0.228 0.000 1.145 69 N CA -0.522 52.376 53.050 -0.254 0.000 0.973 69 N CB 0.397 38.843 38.487 -0.068 0.000 1.305 69 N HN 0.620 nan 8.380 nan 0.000 0.506 70 W N 2.608 123.871 121.300 -0.062 0.000 2.231 70 W HA 0.004 4.661 4.660 -0.006 0.000 0.341 70 W C 1.471 177.911 176.519 -0.131 0.000 1.298 70 W CA -0.702 56.556 57.345 -0.144 0.000 1.266 70 W CB 0.552 29.784 29.460 -0.381 0.000 1.172 70 W HN 0.362 nan 8.180 nan 0.000 0.568 71 K N 1.846 122.375 120.400 0.214 0.000 2.242 71 K HA 0.059 4.378 4.320 -0.002 0.000 0.200 71 K C 1.050 177.755 176.600 0.175 0.000 1.050 71 K CA 0.497 56.890 56.287 0.176 0.000 0.981 71 K CB -0.180 32.449 32.500 0.215 0.000 0.795 71 K HN 0.476 nan 8.250 nan 0.000 0.477 72 F N 0.214 120.251 119.950 0.145 0.000 2.777 72 F HA 0.434 4.960 4.527 -0.001 0.000 0.291 72 F C -0.593 175.240 175.800 0.056 0.000 1.187 72 F CA -0.825 57.221 58.000 0.077 0.000 1.406 72 F CB -0.516 38.510 39.000 0.043 0.000 0.982 72 F HN -0.154 nan 8.300 nan 0.000 0.509 73 S N -2.009 113.595 115.700 -0.161 0.000 2.683 73 S HA 0.183 4.652 4.470 -0.002 0.000 0.278 73 S C -1.021 173.539 174.600 -0.067 0.000 1.059 73 S CA -1.273 56.842 58.200 -0.141 0.000 0.847 73 S CB 0.512 63.533 63.200 -0.297 0.000 1.078 73 S HN 0.268 nan 8.310 nan 0.000 0.456 74 E N 1.348 121.528 120.200 -0.033 0.000 1.999 74 E HA 0.530 4.879 4.350 -0.002 0.000 0.296 74 E C -0.569 176.032 176.600 0.003 0.000 1.187 74 E CA 0.063 56.459 56.400 -0.006 0.000 1.229 74 E CB 0.080 29.777 29.700 -0.005 0.000 1.131 74 E HN 0.529 nan 8.360 nan 0.000 0.478 75 S N 0.064 115.788 115.700 0.040 0.000 2.588 75 S HA 0.586 5.055 4.470 -0.002 0.000 0.269 75 S C -0.582 174.140 174.600 0.203 0.000 1.157 75 S CA -0.962 57.298 58.200 0.101 0.000 0.824 75 S CB 2.194 65.436 63.200 0.070 0.000 1.126 75 S HN 0.161 nan 8.310 nan 0.000 0.464 76 T N 1.437 116.103 114.554 0.187 0.000 2.916 76 T HA 0.724 5.073 4.350 -0.002 0.000 0.305 76 T C -1.101 173.691 174.700 0.153 0.000 1.119 76 T CA -0.516 61.643 62.100 0.098 0.000 1.008 76 T CB 1.997 70.880 68.868 0.026 0.000 1.129 76 T HN 0.511 nan 8.240 nan 0.000 0.480 77 T N 1.934 116.521 114.554 0.054 0.000 2.876 77 T HA 0.693 5.042 4.350 -0.002 0.000 0.289 77 T C -0.768 173.950 174.700 0.030 0.000 1.014 77 T CA -0.647 61.512 62.100 0.097 0.000 0.986 77 T CB 1.308 70.303 68.868 0.211 0.000 1.021 77 T HN 0.622 nan 8.240 nan 0.000 0.458 78 V N 0.994 120.915 119.914 0.011 0.000 2.482 78 V HA 0.751 4.870 4.120 -0.002 0.000 0.295 78 V C -1.208 174.859 176.094 -0.044 0.000 1.026 78 V CA -1.059 61.257 62.300 0.027 0.000 0.856 78 V CB 0.622 32.453 31.823 0.013 0.000 1.001 78 V HN 0.686 nan 8.190 nan 0.000 0.424 79 F N 1.880 121.669 119.950 -0.270 0.000 2.432 79 F HA 0.844 5.370 4.527 -0.002 0.000 0.329 79 F C 0.684 176.233 175.800 -0.418 0.000 1.076 79 F CA -0.492 57.315 58.000 -0.323 0.000 1.018 79 F CB 2.249 40.879 39.000 -0.617 0.000 1.201 79 F HN 0.635 nan 8.300 nan 0.000 0.489 80 T N 0.892 115.374 114.554 -0.118 0.000 3.172 80 T HA 0.699 5.048 4.350 -0.002 0.000 0.320 80 T C -0.458 174.027 174.700 -0.358 0.000 1.085 80 T CA -0.258 61.677 62.100 -0.276 0.000 1.052 80 T CB 0.873 69.634 68.868 -0.179 0.000 1.107 80 T HN 1.008 nan 8.240 nan 0.000 0.458 81 G N 2.464 110.803 108.800 -0.768 0.000 2.664 81 G HA2 0.630 4.589 3.960 -0.002 0.000 0.303 81 G HA3 0.630 4.589 3.960 -0.002 0.000 0.303 81 G C -1.802 172.626 174.900 -0.787 0.000 1.243 81 G CA -0.517 44.210 45.100 -0.621 0.000 0.826 81 G HN 0.770 nan 8.290 nan 0.000 0.498 82 Q N -1.330 118.185 119.800 -0.476 0.000 2.345 82 Q HA 0.498 4.837 4.340 -0.002 0.000 0.275 82 Q C -1.475 174.228 176.000 -0.496 0.000 1.063 82 Q CA -0.671 54.832 55.803 -0.499 0.000 0.819 82 Q CB 2.530 30.854 28.738 -0.689 0.000 1.356 82 Q HN 0.716 nan 8.270 nan 0.000 0.418 83 c N 5.113 123.565 118.600 -0.246 0.000 2.349 83 c HA 0.560 5.129 4.570 -0.002 0.000 0.348 83 c C -1.003 172.938 174.090 -0.249 0.000 1.223 83 c CA -0.287 55.977 56.329 -0.109 0.000 1.746 83 c CB -1.500 41.038 42.510 0.047 0.000 2.360 83 c HN 0.623 nan 8.230 nan 0.000 0.533 84 F N 5.989 126.044 119.950 0.177 0.000 2.458 84 F HA 0.553 5.079 4.527 -0.002 0.000 0.330 84 F C 0.481 176.359 175.800 0.131 0.000 1.082 84 F CA -1.273 56.806 58.000 0.133 0.000 0.995 84 F CB 0.872 39.940 39.000 0.112 0.000 1.170 84 F HN 0.246 nan 8.300 nan 0.000 0.478 85 I N 1.851 122.606 120.570 0.309 0.000 2.268 85 I HA 0.045 4.214 4.170 -0.002 0.000 0.290 85 I C -0.019 176.194 176.117 0.160 0.000 1.125 85 I CA -0.557 60.858 61.300 0.192 0.000 1.236 85 I CB -0.378 37.705 38.000 0.139 0.000 1.469 85 I HN 0.539 nan 8.210 nan 0.000 0.512 86 D N 5.397 125.894 120.400 0.161 0.000 2.376 86 D HA -0.055 4.584 4.640 -0.002 0.000 0.278 86 D C 1.662 178.007 176.300 0.075 0.000 1.384 86 D CA 0.344 54.413 54.000 0.114 0.000 1.033 86 D CB 0.386 41.259 40.800 0.122 0.000 1.102 86 D HN 0.505 nan 8.370 nan 0.000 0.530 87 R N 3.391 123.926 120.500 0.058 0.000 2.705 87 R HA -0.520 3.819 4.340 -0.002 0.000 0.113 87 R C 0.930 177.253 176.300 0.038 0.000 0.506 87 R CA 3.064 59.188 56.100 0.040 0.000 0.221 87 R CB -1.254 29.060 30.300 0.024 0.000 0.586 87 R HN 0.683 nan 8.270 nan 0.000 0.236 88 N N -0.946 117.775 118.700 0.036 0.000 2.084 88 N HA 0.007 4.746 4.740 -0.002 0.000 0.190 88 N C 1.205 176.734 175.510 0.032 0.000 1.030 88 N CA 1.110 54.178 53.050 0.030 0.000 0.849 88 N CB -0.038 38.465 38.487 0.026 0.000 1.012 88 N HN 0.673 nan 8.380 nan 0.000 0.423 89 G N 0.513 109.338 108.800 0.041 0.000 2.332 89 G HA2 -0.135 3.824 3.960 -0.002 0.000 0.216 89 G HA3 -0.135 3.824 3.960 -0.002 0.000 0.216 89 G C -0.676 174.248 174.900 0.040 0.000 1.041 89 G CA -0.578 44.547 45.100 0.042 0.000 0.836 89 G HN 0.402 nan 8.290 nan 0.000 0.530 90 K N 0.784 121.214 120.400 0.050 0.000 2.185 90 K HA 0.703 5.022 4.320 -0.002 0.000 0.269 90 K C -0.055 176.602 176.600 0.095 0.000 0.987 90 K CA -0.784 55.532 56.287 0.049 0.000 0.865 90 K CB 1.853 34.378 32.500 0.041 0.000 1.090 90 K HN 0.175 nan 8.250 nan 0.000 0.450 91 E N 1.601 121.862 120.200 0.102 0.000 2.398 91 E HA 0.196 4.545 4.350 -0.002 0.000 0.263 91 E C -0.756 176.016 176.600 0.287 0.000 1.046 91 E CA -0.556 55.962 56.400 0.197 0.000 0.908 91 E CB 1.240 31.062 29.700 0.203 0.000 0.963 91 E HN 0.317 nan 8.360 nan 0.000 0.431 92 V N 3.448 123.586 119.914 0.373 0.000 2.752 92 V HA 0.174 4.293 4.120 -0.002 0.000 0.302 92 V C -0.877 175.467 176.094 0.417 0.000 1.133 92 V CA -0.670 61.876 62.300 0.409 0.000 0.919 92 V CB 1.398 33.411 31.823 0.316 0.000 1.026 92 V HN 0.501 nan 8.190 nan 0.000 0.429 93 L N 4.959 126.429 121.223 0.411 0.000 2.262 93 L HA 0.553 4.892 4.340 -0.002 0.000 0.288 93 L C 0.119 177.203 176.870 0.356 0.000 1.035 93 L CA -0.445 54.588 54.840 0.322 0.000 0.820 93 L CB 1.101 43.254 42.059 0.156 0.000 1.204 93 L HN 0.530 nan 8.230 nan 0.000 0.424 94 K N 2.791 123.390 120.400 0.333 0.000 2.156 94 K HA 0.657 4.976 4.320 -0.002 0.000 0.271 94 K C -0.094 176.626 176.600 0.200 0.000 0.995 94 K CA -0.399 56.052 56.287 0.274 0.000 0.890 94 K CB 2.142 34.850 32.500 0.346 0.000 1.073 94 K HN 0.686 nan 8.250 nan 0.000 0.454 95 T N -0.794 113.865 114.554 0.175 0.000 2.762 95 T HA 0.596 4.945 4.350 -0.002 0.000 0.301 95 T C -0.589 174.175 174.700 0.106 0.000 1.299 95 T CA -1.044 61.139 62.100 0.138 0.000 1.005 95 T CB 1.287 70.360 68.868 0.340 0.000 1.377 95 T HN 0.390 nan 8.240 nan 0.000 0.504 96 M N 1.370 120.986 119.600 0.027 0.000 2.619 96 M HA 0.647 5.125 4.480 -0.002 0.000 0.297 96 M C -1.531 174.673 176.300 -0.160 0.000 1.229 96 M CA -0.689 54.519 55.300 -0.153 0.000 0.860 96 M CB 2.804 35.281 32.600 -0.206 0.000 1.741 96 M HN 0.897 nan 8.290 nan 0.000 0.462 97 W N 1.384 122.533 121.300 -0.251 0.000 3.062 97 W HA 0.747 5.405 4.660 -0.003 0.000 0.336 97 W C -2.731 173.625 176.519 -0.272 0.000 1.224 97 W CA -0.954 56.130 57.345 -0.434 0.000 1.159 97 W CB 0.899 29.732 29.460 -1.045 0.000 1.454 97 W HN 0.524 nan 8.180 nan 0.000 0.569 98 L N 3.430 124.738 121.223 0.141 0.000 2.342 98 L HA 0.302 4.641 4.340 -0.002 0.000 0.276 98 L C -0.462 176.598 176.870 0.317 0.000 0.997 98 L CA -0.938 53.991 54.840 0.150 0.000 0.838 98 L CB 1.696 43.767 42.059 0.020 0.000 1.224 98 L HN 0.306 nan 8.230 nan 0.000 0.416 99 L N 4.461 125.975 121.223 0.484 0.000 2.312 99 L HA 0.352 4.691 4.340 -0.002 0.000 0.287 99 L C 0.230 177.194 176.870 0.157 0.000 1.091 99 L CA -0.122 54.883 54.840 0.275 0.000 0.846 99 L CB 0.365 42.561 42.059 0.229 0.000 1.219 99 L HN 0.492 nan 8.230 nan 0.000 0.439 100 R N 3.589 124.159 120.500 0.117 0.000 2.248 100 R HA 0.360 4.699 4.340 -0.002 0.000 0.337 100 R C -0.163 176.162 176.300 0.042 0.000 1.106 100 R CA 0.211 56.351 56.100 0.067 0.000 0.959 100 R CB 0.195 30.528 30.300 0.055 0.000 1.075 100 R HN 0.766 nan 8.270 nan 0.000 0.480 101 S N 2.009 117.716 115.700 0.011 0.000 2.614 101 S HA 0.361 4.830 4.470 -0.002 0.000 0.265 101 S C -0.508 174.077 174.600 -0.026 0.000 1.303 101 S CA -0.314 57.875 58.200 -0.018 0.000 1.000 101 S CB 0.526 63.700 63.200 -0.044 0.000 0.935 101 S HN 0.755 nan 8.310 nan 0.000 0.551 102 S N 1.489 117.170 115.700 -0.031 0.000 2.501 102 S HA 0.744 5.213 4.470 -0.002 0.000 0.301 102 S C -0.113 174.460 174.600 -0.045 0.000 1.096 102 S CA -0.684 57.498 58.200 -0.030 0.000 1.063 102 S CB 1.067 64.257 63.200 -0.017 0.000 1.042 102 S HN 0.738 nan 8.310 nan 0.000 0.494 103 V N 0.469 120.355 119.914 -0.046 0.000 3.352 103 V HA 0.654 4.773 4.120 -0.002 0.000 0.299 103 V C 0.144 176.219 176.094 -0.031 0.000 1.228 103 V CA -0.974 61.294 62.300 -0.053 0.000 1.017 103 V CB 0.991 32.769 31.823 -0.075 0.000 1.237 103 V HN 0.865 nan 8.190 nan 0.000 0.472 104 N N -0.255 118.429 118.700 -0.027 0.000 2.382 104 N HA 0.184 4.923 4.740 -0.002 0.000 0.200 104 N C -0.503 175.003 175.510 -0.006 0.000 1.122 104 N CA 0.393 53.434 53.050 -0.014 0.000 0.870 104 N CB 0.728 39.208 38.487 -0.011 0.000 1.176 104 N HN 0.894 nan 8.380 nan 0.000 0.474 105 D N 0.292 120.688 120.400 -0.006 0.000 2.252 105 D HA 0.194 4.833 4.640 -0.002 0.000 0.245 105 D C 0.528 176.835 176.300 0.011 0.000 1.009 105 D CA -0.610 53.393 54.000 0.006 0.000 0.870 105 D CB 1.501 42.309 40.800 0.014 0.000 1.251 105 D HN -0.219 nan 8.370 nan 0.000 0.460 106 I N 3.061 123.642 120.570 0.019 0.000 3.492 106 I HA 0.085 4.254 4.170 -0.002 0.000 0.305 106 I C 0.929 177.075 176.117 0.049 0.000 1.256 106 I CA 0.799 62.115 61.300 0.027 0.000 1.244 106 I CB -0.955 37.059 38.000 0.025 0.000 1.001 106 I HN 0.615 nan 8.210 nan 0.000 0.536 107 G N 0.085 108.919 108.800 0.056 0.000 2.742 107 G HA2 -0.086 3.873 3.960 -0.002 0.000 0.204 107 G HA3 -0.086 3.873 3.960 -0.002 0.000 0.204 107 G C 0.671 175.656 174.900 0.141 0.000 1.126 107 G CA -0.095 45.066 45.100 0.102 0.000 0.829 107 G HN 0.320 nan 8.290 nan 0.000 0.574 108 D N 0.682 121.110 120.400 0.046 0.000 2.652 108 D HA 0.163 4.802 4.640 -0.002 0.000 0.247 108 D C 1.105 177.279 176.300 -0.210 0.000 1.232 108 D CA 0.056 53.999 54.000 -0.094 0.000 0.863 108 D CB 0.562 41.292 40.800 -0.115 0.000 1.023 108 D HN 0.228 nan 8.370 nan 0.000 0.474 109 D N -0.146 120.216 120.400 -0.063 0.000 2.137 109 D HA -0.129 4.510 4.640 -0.002 0.000 0.202 109 D C 1.904 178.161 176.300 -0.071 0.000 0.970 109 D CA 0.658 54.630 54.000 -0.047 0.000 0.837 109 D CB 0.030 40.857 40.800 0.044 0.000 0.981 109 D HN 0.382 nan 8.370 nan 0.000 0.475 110 W N 1.136 122.439 121.300 0.005 0.000 2.318 110 W HA -0.198 4.469 4.660 0.011 0.000 0.313 110 W C 1.659 178.182 176.519 0.007 0.000 1.221 110 W CA 1.662 59.010 57.345 0.003 0.000 1.266 110 W CB -1.260 28.200 29.460 0.001 0.000 1.150 110 W HN 0.105 nan 8.180 nan 0.000 0.496 111 K N 1.348 120.996 120.400 -1.253 0.000 2.616 111 K HA 0.335 4.654 4.320 -0.002 0.000 0.192 111 K C 1.921 178.263 176.600 -0.430 0.000 1.031 111 K CA 1.370 57.026 56.287 -1.052 0.000 1.004 111 K CB -0.921 30.733 32.500 -1.411 0.000 0.810 111 K HN 0.498 nan 8.250 nan 0.000 0.497 112 A N 0.163 122.825 122.820 -0.263 0.000 2.169 112 A HA 0.209 4.528 4.320 -0.002 0.000 0.210 112 A C 1.114 178.672 177.584 -0.042 0.000 1.168 112 A CA 0.826 52.785 52.037 -0.130 0.000 0.813 112 A CB 0.239 19.179 19.000 -0.100 0.000 0.861 112 A HN 0.375 nan 8.150 nan 0.000 0.481 113 T N 0.915 115.463 114.554 -0.009 0.000 2.794 113 T HA 0.581 4.930 4.350 -0.002 0.000 0.280 113 T C -0.305 174.423 174.700 0.047 0.000 0.987 113 T CA -0.442 61.676 62.100 0.032 0.000 0.993 113 T CB 1.512 70.401 68.868 0.034 0.000 0.939 113 T HN 0.304 nan 8.240 nan 0.000 0.449 114 R N 1.288 121.842 120.500 0.090 0.000 2.711 114 R HA 0.791 5.130 4.340 -0.002 0.000 0.284 114 R C -1.307 175.022 176.300 0.048 0.000 0.968 114 R CA -0.885 55.284 56.100 0.116 0.000 0.924 114 R CB 2.412 32.848 30.300 0.227 0.000 1.162 114 R HN 0.430 nan 8.270 nan 0.000 0.465 115 V N 1.319 121.119 119.914 -0.191 0.000 2.789 115 V HA 0.925 5.044 4.120 -0.002 0.000 0.311 115 V C -0.704 174.824 176.094 -0.943 0.000 1.073 115 V CA -0.179 61.768 62.300 -0.589 0.000 0.921 115 V CB 2.004 33.621 31.823 -0.344 0.000 1.009 115 V HN 0.949 nan 8.190 nan 0.000 0.426 116 G N 4.612 112.399 108.800 -1.689 0.000 2.523 116 G HA2 0.569 4.528 3.960 -0.002 0.000 0.291 116 G HA3 0.569 4.528 3.960 -0.002 0.000 0.291 116 G C -1.472 172.778 174.900 -1.083 0.000 1.450 116 G CA -0.213 44.194 45.100 -1.153 0.000 0.790 116 G HN 1.113 nan 8.290 nan 0.000 0.496 117 I N -1.672 118.700 120.570 -0.329 0.000 3.514 117 I HA 0.799 4.968 4.170 -0.002 0.000 0.300 117 I C -0.060 176.185 176.117 0.212 0.000 1.194 117 I CA -1.482 59.750 61.300 -0.113 0.000 0.968 117 I CB 1.416 39.387 38.000 -0.048 0.000 1.418 117 I HN 0.376 nan 8.210 nan 0.000 0.614 118 N N 0.875 119.674 118.700 0.165 0.000 3.343 118 N HA 0.360 5.099 4.740 -0.002 0.000 0.225 118 N C -1.744 173.693 175.510 -0.123 0.000 1.096 118 N CA -0.337 52.766 53.050 0.089 0.000 1.040 118 N CB 1.524 40.179 38.487 0.279 0.000 1.611 118 N HN 0.656 nan 8.380 nan 0.000 0.689 119 I N 1.587 122.069 120.570 -0.147 0.000 2.330 119 I HA 0.485 4.654 4.170 -0.002 0.000 0.289 119 I C -0.393 175.666 176.117 -0.098 0.000 1.001 119 I CA -0.579 60.688 61.300 -0.055 0.000 1.193 119 I CB 0.399 38.436 38.000 0.062 0.000 1.345 119 I HN 0.156 nan 8.210 nan 0.000 0.461 120 F N 3.505 123.603 119.950 0.246 0.000 2.399 120 F HA 0.631 5.156 4.527 -0.003 0.000 0.334 120 F C 0.680 176.736 175.800 0.427 0.000 1.097 120 F CA -0.335 57.836 58.000 0.284 0.000 1.076 120 F CB 2.006 41.099 39.000 0.155 0.000 1.162 120 F HN 0.402 nan 8.300 nan 0.000 0.495 121 T N 0.781 115.723 114.554 0.645 0.000 2.901 121 T HA 0.416 4.765 4.350 -0.002 0.000 0.293 121 T C -0.308 174.546 174.700 0.256 0.000 1.084 121 T CA -1.176 61.191 62.100 0.446 0.000 1.008 121 T CB 1.566 70.573 68.868 0.232 0.000 1.170 121 T HN 0.357 nan 8.240 nan 0.000 0.509 122 R N 1.350 121.782 120.500 -0.114 0.000 2.605 122 R HA 0.220 4.559 4.340 -0.002 0.000 0.271 122 R C 0.139 176.329 176.300 -0.183 0.000 1.418 122 R CA -0.384 55.477 56.100 -0.398 0.000 1.102 122 R CB -0.452 29.530 30.300 -0.529 0.000 1.131 122 R HN 0.388 nan 8.270 nan 0.000 0.554 123 L N 0.000 121.166 121.223 -0.095 0.000 2.949 123 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 123 L CA 0.000 54.812 54.840 -0.047 0.000 0.813 123 L CB 0.000 42.058 42.059 -0.001 0.000 0.961 123 L HN 0.000 nan 8.230 nan 0.000 0.502