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 3kk4_1_A DATA FIRST_RESID -2 DATA SEQUENCE SNAXXEIFIR ANQRSYSVQA RSLRLHGVAT SVRLEQLFWD VLEEIAARDG DATA SEQUENCE XRVTQLIERL YDELVQYRGE AANFTSFLRV CCLRYQVLQA EGRIPADATV DATA SEQUENCE PIRSLDAQAV LRGLPANLYD SRPLG 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.608 174.600 0.014 0.000 1.055 -2 S CA 0.000 58.209 58.200 0.014 0.000 1.107 -2 S CB 0.000 63.208 63.200 0.013 0.000 0.593 -1 N N 1.263 119.974 118.700 0.018 0.000 3.106 -1 N HA 0.780 5.522 4.740 0.004 0.000 0.253 -1 N C -0.385 175.133 175.510 0.013 0.000 1.506 -1 N CA -0.410 52.649 53.050 0.015 0.000 0.876 -1 N CB 0.445 38.944 38.487 0.020 0.000 1.452 -1 N HN 0.353 nan 8.380 nan 0.000 0.542 4 I N 0.697 121.193 120.570 -0.123 0.000 2.179 4 I HA -0.135 4.038 4.170 0.004 0.000 0.242 4 I C 1.720 177.666 176.117 -0.286 0.000 1.088 4 I CA 1.365 62.502 61.300 -0.272 0.000 1.357 4 I CB -0.167 37.547 38.000 -0.476 0.000 1.051 4 I HN 0.110 nan 8.210 nan 0.000 0.409 5 F N -0.261 119.674 119.950 -0.024 0.000 2.219 5 F HA -0.065 4.465 4.527 0.005 0.000 0.294 5 F C 2.294 178.070 175.800 -0.041 0.000 1.086 5 F CA 0.466 58.444 58.000 -0.037 0.000 1.330 5 F CB -0.082 38.892 39.000 -0.043 0.000 1.047 5 F HN -0.089 nan 8.300 nan 0.000 0.495 6 I N 0.217 120.874 120.570 0.145 0.000 2.394 6 I HA -0.171 4.001 4.170 0.004 0.000 0.251 6 I C 1.164 177.324 176.117 0.071 0.000 1.136 6 I CA 1.316 62.664 61.300 0.080 0.000 1.425 6 I CB -1.020 37.018 38.000 0.062 0.000 1.079 6 I HN 0.064 nan 8.210 nan 0.000 0.425 7 R N 1.366 121.897 120.500 0.051 0.000 4.263 7 R HA 0.329 4.672 4.340 0.004 0.000 0.248 7 R C 0.425 176.758 176.300 0.054 0.000 1.796 7 R CA -0.276 55.852 56.100 0.045 0.000 1.518 7 R CB -0.160 30.148 30.300 0.014 0.000 1.342 7 R HN 0.162 nan 8.270 nan 0.000 0.706 8 A N 1.431 124.309 122.820 0.097 0.000 2.445 8 A HA 0.009 4.332 4.320 0.004 0.000 0.242 8 A C 0.303 177.983 177.584 0.159 0.000 1.075 8 A CA -0.472 51.645 52.037 0.133 0.000 0.777 8 A CB 0.238 19.346 19.000 0.181 0.000 1.013 8 A HN 0.445 nan 8.150 nan 0.000 0.493 9 N N 1.381 120.148 118.700 0.111 0.000 2.447 9 N HA -0.070 4.672 4.740 0.004 0.000 0.263 9 N C 0.858 176.397 175.510 0.049 0.000 1.226 9 N CA 0.471 53.561 53.050 0.066 0.000 0.906 9 N CB 0.849 39.354 38.487 0.031 0.000 1.060 9 N HN 0.812 nan 8.380 nan 0.000 0.468 10 Q N 3.671 123.450 119.800 -0.035 0.000 2.096 10 Q HA -0.192 4.150 4.340 0.004 0.000 0.204 10 Q C 1.831 177.555 176.000 -0.459 0.000 0.982 10 Q CA 1.303 56.937 55.803 -0.281 0.000 0.850 10 Q CB 0.041 28.671 28.738 -0.179 0.000 0.901 10 Q HN 0.668 nan 8.270 nan 0.000 0.422 11 R N 0.131 120.507 120.500 -0.207 0.000 2.152 11 R HA -0.115 4.227 4.340 0.004 0.000 0.232 11 R C 2.265 178.507 176.300 -0.097 0.000 1.117 11 R CA 1.432 57.444 56.100 -0.146 0.000 0.981 11 R CB -0.183 30.079 30.300 -0.063 0.000 0.870 11 R HN 0.365 nan 8.270 nan 0.000 0.451 12 S N -0.094 115.575 115.700 -0.052 0.000 2.419 12 S HA -0.190 4.282 4.470 0.004 0.000 0.233 12 S C 1.467 176.127 174.600 0.100 0.000 1.016 12 S CA 0.970 59.193 58.200 0.037 0.000 0.974 12 S CB -0.384 62.854 63.200 0.064 0.000 0.786 12 S HN 0.689 nan 8.310 nan 0.000 0.492 13 Y N 1.825 122.139 120.300 0.023 0.000 2.584 13 Y HA 0.564 5.115 4.550 0.002 0.000 0.254 13 Y C 0.434 176.371 175.900 0.061 0.000 1.177 13 Y CA -0.721 57.402 58.100 0.039 0.000 1.216 13 Y CB -0.645 37.833 38.460 0.030 0.000 1.172 13 Y HN 0.292 nan 8.280 nan 0.000 0.529 14 S N 0.555 116.215 115.700 -0.068 0.000 2.580 14 S HA 0.486 4.958 4.470 0.004 0.000 0.274 14 S C -0.217 174.439 174.600 0.093 0.000 1.329 14 S CA -0.635 57.558 58.200 -0.012 0.000 1.036 14 S CB 1.689 64.855 63.200 -0.057 0.000 0.919 14 S HN 0.146 nan 8.310 nan 0.000 0.515 15 V N 3.309 123.287 119.914 0.106 0.000 2.465 15 V HA 0.403 4.525 4.120 0.004 0.000 0.279 15 V C 0.216 176.412 176.094 0.170 0.000 1.045 15 V CA -0.462 61.928 62.300 0.149 0.000 0.938 15 V CB 1.084 32.979 31.823 0.120 0.000 0.986 15 V HN 0.969 nan 8.190 nan 0.000 0.467 16 Q N 2.963 122.934 119.800 0.285 0.000 2.337 16 Q HA 0.733 5.075 4.340 0.004 0.000 0.266 16 Q C -0.604 175.613 176.000 0.363 0.000 1.023 16 Q CA -0.671 55.296 55.803 0.272 0.000 0.829 16 Q CB 1.944 30.837 28.738 0.258 0.000 1.306 16 Q HN 0.884 nan 8.270 nan 0.000 0.449 17 A N 4.174 127.105 122.820 0.185 0.000 2.301 17 A HA 0.690 5.013 4.320 0.004 0.000 0.312 17 A C -0.770 176.841 177.584 0.044 0.000 1.182 17 A CA -0.477 51.669 52.037 0.182 0.000 0.826 17 A CB 0.721 19.788 19.000 0.111 0.000 1.134 17 A HN 0.837 nan 8.150 nan 0.000 0.501 18 R N 0.859 121.403 120.500 0.073 0.000 2.744 18 R HA 0.564 4.906 4.340 0.004 0.000 0.279 18 R C -0.746 175.565 176.300 0.019 0.000 0.977 18 R CA -0.592 55.432 56.100 -0.127 0.000 0.906 18 R CB 2.191 32.148 30.300 -0.572 0.000 1.197 18 R HN 0.661 nan 8.270 nan 0.000 0.463 19 S N 2.671 118.357 115.700 -0.022 0.000 2.457 19 S HA 0.464 4.936 4.470 0.004 0.000 0.289 19 S C -0.654 173.958 174.600 0.020 0.000 1.163 19 S CA -0.623 57.584 58.200 0.013 0.000 1.078 19 S CB 0.339 63.535 63.200 -0.006 0.000 0.987 19 S HN 0.282 nan 8.310 nan 0.000 0.482 20 L N 4.169 125.419 121.223 0.045 0.000 2.381 20 L HA 0.536 4.879 4.340 0.004 0.000 0.268 20 L C 0.014 176.875 176.870 -0.015 0.000 0.997 20 L CA -0.637 54.229 54.840 0.044 0.000 0.818 20 L CB 1.895 44.027 42.059 0.122 0.000 1.310 20 L HN 0.720 nan 8.230 nan 0.000 0.416 21 R N 2.973 123.459 120.500 -0.025 0.000 2.205 21 R HA 0.529 4.871 4.340 0.004 0.000 0.342 21 R C -1.142 175.085 176.300 -0.121 0.000 1.058 21 R CA -0.059 56.008 56.100 -0.054 0.000 0.904 21 R CB 0.148 30.436 30.300 -0.020 0.000 1.089 21 R HN 0.523 nan 8.270 nan 0.000 0.471 22 L N 5.259 126.336 121.223 -0.244 0.000 2.294 22 L HA 0.326 4.669 4.340 0.004 0.000 0.283 22 L C 0.044 176.752 176.870 -0.270 0.000 1.015 22 L CA -0.765 53.733 54.840 -0.571 0.000 0.831 22 L CB 1.207 42.562 42.059 -1.172 0.000 1.217 22 L HN 0.886 nan 8.230 nan 0.000 0.420 23 H N 3.077 122.064 119.070 -0.138 0.000 2.557 23 H HA -0.240 4.319 4.556 0.004 0.000 0.319 23 H C 1.324 176.634 175.328 -0.029 0.000 1.102 23 H CA 0.349 56.402 56.048 0.008 0.000 1.126 23 H CB -0.460 29.374 29.762 0.121 0.000 1.498 23 H HN 1.141 nan 8.280 nan 0.000 0.411 24 G N -1.032 107.799 108.800 0.051 0.000 2.199 24 G HA2 -0.307 3.655 3.960 0.004 0.000 0.254 24 G HA3 -0.307 3.655 3.960 0.004 0.000 0.254 24 G C 0.174 175.071 174.900 -0.004 0.000 0.982 24 G CA 0.165 45.273 45.100 0.014 0.000 0.632 24 G HN 0.433 nan 8.290 nan 0.000 0.529 25 V N 1.599 121.498 119.914 -0.025 0.000 2.357 25 V HA 0.746 4.868 4.120 0.004 0.000 0.284 25 V C 0.852 176.915 176.094 -0.051 0.000 1.018 25 V CA -0.446 61.834 62.300 -0.034 0.000 0.841 25 V CB 1.318 33.122 31.823 -0.032 0.000 0.991 25 V HN 1.154 nan 8.190 nan 0.000 0.437 26 A N 4.408 127.211 122.820 -0.028 0.000 2.522 26 A HA 0.512 4.834 4.320 0.004 0.000 0.256 26 A C 0.500 178.073 177.584 -0.018 0.000 1.086 26 A CA 0.353 52.377 52.037 -0.022 0.000 0.763 26 A CB -0.261 18.733 19.000 -0.011 0.000 1.024 26 A HN 0.804 nan 8.150 nan 0.000 0.502 27 T N 2.112 116.657 114.554 -0.015 0.000 2.881 27 T HA 0.370 4.722 4.350 0.004 0.000 0.290 27 T C -0.050 174.678 174.700 0.047 0.000 1.000 27 T CA -0.386 61.717 62.100 0.005 0.000 0.978 27 T CB 1.538 70.391 68.868 -0.025 0.000 0.997 27 T HN 0.637 nan 8.240 nan 0.000 0.443 28 S N 2.520 118.256 115.700 0.059 0.000 2.448 28 S HA 0.407 4.879 4.470 0.004 0.000 0.279 28 S C -0.036 174.643 174.600 0.132 0.000 1.195 28 S CA -0.566 57.686 58.200 0.087 0.000 1.051 28 S CB -0.189 63.052 63.200 0.069 0.000 0.948 28 S HN 0.495 nan 8.310 nan 0.000 0.493 29 V N 7.459 127.496 119.914 0.206 0.000 2.407 29 V HA 0.466 4.588 4.120 0.004 0.000 0.278 29 V C 0.311 176.598 176.094 0.321 0.000 1.037 29 V CA -0.575 61.876 62.300 0.251 0.000 0.900 29 V CB 1.263 33.285 31.823 0.331 0.000 0.983 29 V HN 0.748 nan 8.190 nan 0.000 0.459 30 R N 5.514 126.117 120.500 0.172 0.000 2.275 30 R HA 0.683 5.026 4.340 0.004 0.000 0.326 30 R C -1.290 175.032 176.300 0.036 0.000 0.973 30 R CA -0.394 55.806 56.100 0.167 0.000 0.854 30 R CB 1.186 31.549 30.300 0.105 0.000 1.156 30 R HN 0.584 nan 8.270 nan 0.000 0.487 31 L N 2.052 123.299 121.223 0.039 0.000 2.388 31 L HA 0.387 4.729 4.340 0.004 0.000 0.264 31 L C -0.229 176.644 176.870 0.006 0.000 0.998 31 L CA -1.228 53.459 54.840 -0.255 0.000 0.817 31 L CB 2.477 43.933 42.059 -1.005 0.000 1.338 31 L HN 0.400 nan 8.230 nan 0.000 0.414 32 E N 0.853 121.139 120.200 0.143 0.000 2.442 32 E HA -0.090 4.262 4.350 0.004 0.000 0.262 32 E C 0.477 177.212 176.600 0.224 0.000 1.004 32 E CA 0.114 56.663 56.400 0.249 0.000 0.928 32 E CB 0.537 30.446 29.700 0.348 0.000 0.937 32 E HN 0.347 nan 8.360 nan 0.000 0.446 33 Q N 2.394 122.333 119.800 0.232 0.000 2.133 33 Q HA -0.206 4.136 4.340 0.004 0.000 0.208 33 Q C 1.542 177.644 176.000 0.170 0.000 0.991 33 Q CA 1.507 57.471 55.803 0.268 0.000 0.867 33 Q CB -0.246 28.588 28.738 0.159 0.000 0.911 33 Q HN 0.666 nan 8.270 nan 0.000 0.417 34 L N -0.561 120.677 121.223 0.025 0.000 2.131 34 L HA -0.070 4.272 4.340 0.004 0.000 0.210 34 L C 1.813 178.587 176.870 -0.159 0.000 1.092 34 L CA 1.575 56.356 54.840 -0.097 0.000 0.759 34 L CB -0.518 41.418 42.059 -0.205 0.000 0.903 34 L HN 0.300 nan 8.230 nan 0.000 0.435 35 F N -2.100 117.819 119.950 -0.051 0.000 2.146 35 F HA -0.227 4.301 4.527 0.003 0.000 0.298 35 F C 2.063 177.785 175.800 -0.130 0.000 1.096 35 F CA 1.659 59.563 58.000 -0.160 0.000 1.275 35 F CB -0.777 38.029 39.000 -0.324 0.000 1.008 35 F HN 0.090 nan 8.300 nan 0.000 0.480 36 W N 0.955 122.354 121.300 0.165 0.000 2.338 36 W HA -0.226 4.436 4.660 0.003 0.000 0.304 36 W C 2.154 178.699 176.519 0.044 0.000 1.212 36 W CA 0.820 58.215 57.345 0.082 0.000 1.264 36 W CB -0.503 28.994 29.460 0.061 0.000 1.142 36 W HN -0.074 nan 8.180 nan 0.000 0.512 37 D N -0.070 120.483 120.400 0.255 0.000 2.123 37 D HA -0.174 4.469 4.640 0.004 0.000 0.196 37 D C 2.202 178.563 176.300 0.100 0.000 0.992 37 D CA 1.541 55.625 54.000 0.140 0.000 0.833 37 D CB -0.850 40.000 40.800 0.084 0.000 0.954 37 D HN 0.029 nan 8.370 nan 0.000 0.455 38 V N 0.848 120.810 119.914 0.079 0.000 2.379 38 V HA -0.160 3.963 4.120 0.004 0.000 0.245 38 V C 2.619 178.714 176.094 0.002 0.000 1.044 38 V CA 0.894 63.232 62.300 0.062 0.000 1.036 38 V CB -0.376 31.493 31.823 0.077 0.000 0.664 38 V HN 0.181 nan 8.190 nan 0.000 0.453 39 L N -0.319 120.927 121.223 0.037 0.000 2.083 39 L HA -0.218 4.124 4.340 0.004 0.000 0.209 39 L C 2.547 179.440 176.870 0.037 0.000 1.083 39 L CA 1.687 56.537 54.840 0.017 0.000 0.752 39 L CB -0.527 41.587 42.059 0.092 0.000 0.899 39 L HN 0.395 nan 8.230 nan 0.000 0.433 40 E N -0.315 119.940 120.200 0.091 0.000 2.106 40 E HA -0.267 4.086 4.350 0.004 0.000 0.192 40 E C 2.075 178.689 176.600 0.023 0.000 0.984 40 E CA 1.160 57.602 56.400 0.068 0.000 0.806 40 E CB 0.029 29.780 29.700 0.086 0.000 0.750 40 E HN 0.450 nan 8.360 nan 0.000 0.458 41 E N 0.875 121.083 120.200 0.014 0.000 2.072 41 E HA -0.195 4.157 4.350 0.004 0.000 0.191 41 E C 2.053 178.612 176.600 -0.069 0.000 0.985 41 E CA 0.855 57.259 56.400 0.006 0.000 0.801 41 E CB -0.018 29.719 29.700 0.062 0.000 0.750 41 E HN 0.227 nan 8.360 nan 0.000 0.452 42 I N 1.133 121.581 120.570 -0.204 0.000 2.179 42 I HA -0.262 3.910 4.170 0.004 0.000 0.242 42 I C 2.661 178.699 176.117 -0.132 0.000 1.088 42 I CA 1.075 62.179 61.300 -0.327 0.000 1.357 42 I CB -0.407 37.310 38.000 -0.471 0.000 1.051 42 I HN 0.201 nan 8.210 nan 0.000 0.409 43 A N 0.799 123.579 122.820 -0.068 0.000 1.908 43 A HA -0.201 4.121 4.320 0.004 0.000 0.218 43 A C 2.538 180.119 177.584 -0.005 0.000 1.181 43 A CA 2.002 54.029 52.037 -0.016 0.000 0.627 43 A CB -0.893 18.117 19.000 0.017 0.000 0.818 43 A HN 0.448 nan 8.150 nan 0.000 0.445 44 A N -0.404 122.415 122.820 -0.002 0.000 1.933 44 A HA -0.161 4.161 4.320 0.004 0.000 0.218 44 A C 2.186 179.777 177.584 0.011 0.000 1.175 44 A CA 1.451 53.494 52.037 0.009 0.000 0.628 44 A CB -0.493 18.517 19.000 0.016 0.000 0.814 44 A HN 0.553 nan 8.150 nan 0.000 0.444 45 R N -0.471 120.033 120.500 0.008 0.000 2.139 45 R HA -0.168 4.175 4.340 0.004 0.000 0.243 45 R C 0.264 176.575 176.300 0.019 0.000 1.145 45 R CA 1.722 57.835 56.100 0.022 0.000 0.976 45 R CB -0.293 30.026 30.300 0.032 0.000 0.866 45 R HN 0.520 nan 8.270 nan 0.000 0.449 46 D N -1.018 119.388 120.400 0.010 0.000 2.462 46 D HA 0.209 4.851 4.640 0.004 0.000 0.221 46 D C 0.128 176.437 176.300 0.015 0.000 1.173 46 D CA 0.441 54.449 54.000 0.014 0.000 0.831 46 D CB 1.077 41.884 40.800 0.012 0.000 1.001 46 D HN 0.340 nan 8.370 nan 0.000 0.499 50 V N 1.866 121.810 119.914 0.050 0.000 2.392 50 V HA -0.244 3.878 4.120 0.004 0.000 0.249 50 V C 2.252 178.410 176.094 0.106 0.000 1.059 50 V CA 3.129 65.479 62.300 0.084 0.000 1.051 50 V CB -0.243 31.645 31.823 0.108 0.000 0.658 50 V HN 0.992 nan 8.190 nan 0.000 0.455 51 T N -2.313 112.287 114.554 0.076 0.000 2.821 51 T HA -0.300 4.052 4.350 0.004 0.000 0.267 51 T C 1.825 176.581 174.700 0.094 0.000 1.046 51 T CA 1.926 64.077 62.100 0.085 0.000 1.139 51 T CB -0.438 68.457 68.868 0.044 0.000 0.871 51 T HN 0.602 nan 8.240 nan 0.000 0.454 52 Q N 0.218 120.063 119.800 0.075 0.000 2.079 52 Q HA 0.003 4.345 4.340 0.004 0.000 0.200 52 Q C 2.261 178.320 176.000 0.097 0.000 0.974 52 Q CA 1.045 56.893 55.803 0.076 0.000 0.840 52 Q CB -0.331 28.440 28.738 0.056 0.000 0.898 52 Q HN 0.504 nan 8.270 nan 0.000 0.430 53 L N 0.627 121.907 121.223 0.096 0.000 1.990 53 L HA -0.207 4.136 4.340 0.004 0.000 0.213 53 L C 1.956 178.925 176.870 0.165 0.000 1.072 53 L CA 1.875 56.778 54.840 0.106 0.000 0.755 53 L CB -0.501 41.606 42.059 0.079 0.000 0.889 53 L HN 0.356 nan 8.230 nan 0.000 0.432 54 I N -0.634 120.056 120.570 0.199 0.000 2.252 54 I HA -0.261 3.911 4.170 0.004 0.000 0.245 54 I C 2.452 178.772 176.117 0.338 0.000 1.102 54 I CA 1.430 62.917 61.300 0.311 0.000 1.385 54 I CB -0.436 37.758 38.000 0.325 0.000 1.064 54 I HN 0.369 nan 8.210 nan 0.000 0.414 55 E N 0.644 120.971 120.200 0.212 0.000 2.085 55 E HA -0.237 4.115 4.350 0.004 0.000 0.194 55 E C 2.362 179.076 176.600 0.190 0.000 0.994 55 E CA 1.143 57.641 56.400 0.163 0.000 0.801 55 E CB -0.069 29.695 29.700 0.107 0.000 0.743 55 E HN 0.414 nan 8.360 nan 0.000 0.453 56 R N 0.351 120.953 120.500 0.169 0.000 2.075 56 R HA -0.079 4.263 4.340 0.004 0.000 0.232 56 R C 2.482 178.884 176.300 0.170 0.000 1.126 56 R CA 0.829 57.017 56.100 0.146 0.000 0.963 56 R CB -0.246 30.122 30.300 0.112 0.000 0.858 56 R HN 0.147 nan 8.270 nan 0.000 0.435 57 L N -0.710 120.659 121.223 0.243 0.000 2.012 57 L HA -0.258 4.085 4.340 0.004 0.000 0.210 57 L C 2.332 179.370 176.870 0.281 0.000 1.073 57 L CA 1.504 56.539 54.840 0.326 0.000 0.748 57 L CB -0.590 41.769 42.059 0.499 0.000 0.891 57 L HN 0.198 nan 8.230 nan 0.000 0.431 58 Y N 1.193 121.556 120.300 0.106 0.000 2.114 58 Y HA -0.356 4.196 4.550 0.003 0.000 0.282 58 Y C 2.376 178.123 175.900 -0.255 0.000 1.165 58 Y CA 2.038 59.931 58.100 -0.345 0.000 1.148 58 Y CB -0.262 37.822 38.460 -0.628 0.000 0.972 58 Y HN 0.250 nan 8.280 nan 0.000 0.504 59 D N -0.071 120.347 120.400 0.030 0.000 2.116 59 D HA -0.183 4.459 4.640 0.004 0.000 0.193 59 D C 2.065 178.358 176.300 -0.011 0.000 0.998 59 D CA 1.726 55.773 54.000 0.078 0.000 0.836 59 D CB -0.230 40.672 40.800 0.169 0.000 0.951 59 D HN 0.460 nan 8.370 nan 0.000 0.449 60 E N -0.064 120.135 120.200 -0.000 0.000 2.152 60 E HA -0.088 4.264 4.350 0.004 0.000 0.192 60 E C 2.180 178.752 176.600 -0.047 0.000 0.983 60 E CA 0.056 56.455 56.400 -0.003 0.000 0.818 60 E CB -0.172 29.541 29.700 0.022 0.000 0.758 60 E HN 0.207 nan 8.360 nan 0.000 0.467 61 L N 0.677 121.813 121.223 -0.145 0.000 2.056 61 L HA -0.123 4.220 4.340 0.004 0.000 0.207 61 L C 2.277 179.005 176.870 -0.237 0.000 1.078 61 L CA 1.160 55.862 54.840 -0.229 0.000 0.749 61 L CB -0.480 41.307 42.059 -0.453 0.000 0.901 61 L HN -0.126 nan 8.230 nan 0.000 0.433 62 V N -0.375 119.314 119.914 -0.375 0.000 2.287 62 V HA -0.366 3.756 4.120 0.004 0.000 0.248 62 V C 2.574 178.599 176.094 -0.115 0.000 1.053 62 V CA 2.147 64.262 62.300 -0.309 0.000 1.027 62 V CB -0.686 30.903 31.823 -0.390 0.000 0.646 62 V HN 0.564 nan 8.190 nan 0.000 0.447 63 Q N -1.598 118.175 119.800 -0.044 0.000 2.124 63 Q HA -0.237 4.105 4.340 0.004 0.000 0.202 63 Q C 2.201 178.236 176.000 0.058 0.000 0.977 63 Q CA 2.156 57.970 55.803 0.018 0.000 0.850 63 Q CB -0.227 28.536 28.738 0.043 0.000 0.901 63 Q HN 0.776 nan 8.270 nan 0.000 0.429 64 Y N 0.559 120.810 120.300 -0.083 0.000 2.243 64 Y HA -0.058 4.494 4.550 0.003 0.000 0.293 64 Y C 1.806 177.661 175.900 -0.075 0.000 1.124 64 Y CA 1.252 59.313 58.100 -0.066 0.000 1.159 64 Y CB 0.365 38.786 38.460 -0.065 0.000 1.008 64 Y HN -0.118 nan 8.280 nan 0.000 0.527 65 R N -1.099 119.331 120.500 -0.118 0.000 2.308 65 R HA 0.278 4.620 4.340 0.004 0.000 0.202 65 R C 1.603 177.813 176.300 -0.150 0.000 0.898 65 R CA 0.738 56.715 56.100 -0.205 0.000 1.046 65 R CB 0.317 30.524 30.300 -0.155 0.000 1.026 65 R HN 0.531 nan 8.270 nan 0.000 0.512 66 G N 1.884 110.614 108.800 -0.118 0.000 2.268 66 G HA2 -0.306 3.656 3.960 0.004 0.000 0.240 66 G HA3 -0.306 3.656 3.960 0.004 0.000 0.240 66 G C 0.032 174.867 174.900 -0.107 0.000 1.010 66 G CA 0.575 45.619 45.100 -0.094 0.000 0.618 66 G HN 0.482 nan 8.290 nan 0.000 0.516 67 E N -1.490 118.621 120.200 -0.147 0.000 2.445 67 E HA 0.708 5.060 4.350 0.004 0.000 0.279 67 E C -0.532 175.908 176.600 -0.267 0.000 1.018 67 E CA -0.611 55.678 56.400 -0.184 0.000 0.816 67 E CB 1.162 30.795 29.700 -0.112 0.000 1.356 67 E HN 1.213 nan 8.360 nan 0.000 0.462 68 A N 1.003 123.612 122.820 -0.352 0.000 3.215 68 A HA 0.660 4.983 4.320 0.004 0.000 0.320 68 A C 0.128 177.653 177.584 -0.099 0.000 1.084 68 A CA -0.017 51.795 52.037 -0.375 0.000 0.969 68 A CB -0.320 18.118 19.000 -0.937 0.000 1.064 68 A HN 0.677 nan 8.150 nan 0.000 0.513 69 A N 1.058 123.845 122.820 -0.055 0.000 2.425 69 A HA 0.460 4.782 4.320 0.004 0.000 0.242 69 A C 0.800 178.434 177.584 0.083 0.000 1.077 69 A CA -0.132 51.918 52.037 0.020 0.000 0.781 69 A CB -0.161 18.838 19.000 -0.003 0.000 1.020 69 A HN 0.967 nan 8.150 nan 0.000 0.494 70 N N -0.617 118.146 118.700 0.105 0.000 2.727 70 N HA -0.212 4.530 4.740 0.004 0.000 0.249 70 N C 0.010 175.633 175.510 0.188 0.000 1.048 70 N CA 1.198 54.317 53.050 0.115 0.000 0.714 70 N CB -1.433 37.099 38.487 0.077 0.000 0.959 70 N HN 0.701 nan 8.380 nan 0.000 0.544 71 F N 1.064 121.065 119.950 0.084 0.000 2.186 71 F HA -0.082 4.447 4.527 0.004 0.000 0.299 71 F C 2.261 178.152 175.800 0.151 0.000 1.090 71 F CA 1.709 59.800 58.000 0.153 0.000 1.307 71 F CB -0.232 38.889 39.000 0.201 0.000 1.019 71 F HN 0.150 nan 8.300 nan 0.000 0.489 72 T N -0.736 113.813 114.554 -0.009 0.000 2.746 72 T HA -0.164 4.188 4.350 0.004 0.000 0.267 72 T C 2.256 176.804 174.700 -0.253 0.000 1.039 72 T CA 1.684 63.672 62.100 -0.185 0.000 1.142 72 T CB -0.490 68.323 68.868 -0.091 0.000 0.866 72 T HN 0.208 nan 8.240 nan 0.000 0.444 73 S N 1.063 116.682 115.700 -0.134 0.000 2.370 73 S HA -0.077 4.395 4.470 0.004 0.000 0.226 73 S C 1.633 176.145 174.600 -0.146 0.000 1.033 73 S CA 0.997 59.110 58.200 -0.145 0.000 1.011 73 S CB -0.527 62.642 63.200 -0.052 0.000 0.852 73 S HN 0.522 nan 8.310 nan 0.000 0.457 74 F N 2.474 122.297 119.950 -0.212 0.000 2.095 74 F HA -0.132 4.397 4.527 0.003 0.000 0.298 74 F C 1.799 177.419 175.800 -0.299 0.000 1.104 74 F CA 1.335 59.215 58.000 -0.200 0.000 1.232 74 F CB -0.511 38.413 39.000 -0.126 0.000 0.987 74 F HN 0.101 nan 8.300 nan 0.000 0.475 75 L N -0.011 120.867 121.223 -0.575 0.000 2.042 75 L HA -0.236 4.106 4.340 0.004 0.000 0.210 75 L C 2.712 179.237 176.870 -0.574 0.000 1.076 75 L CA 1.541 55.992 54.840 -0.648 0.000 0.749 75 L CB -0.723 40.967 42.059 -0.615 0.000 0.893 75 L HN 0.096 nan 8.230 nan 0.000 0.432 76 R N -0.540 119.574 120.500 -0.643 0.000 2.091 76 R HA -0.139 4.203 4.340 0.004 0.000 0.238 76 R C 2.225 178.317 176.300 -0.347 0.000 1.136 76 R CA 1.348 56.958 56.100 -0.817 0.000 0.959 76 R CB -0.548 29.166 30.300 -0.977 0.000 0.856 76 R HN 0.202 nan 8.270 nan 0.000 0.437 77 V N 0.328 120.051 119.914 -0.319 0.000 2.515 77 V HA -0.264 3.858 4.120 0.004 0.000 0.250 77 V C 2.435 178.390 176.094 -0.231 0.000 1.058 77 V CA 1.329 63.510 62.300 -0.198 0.000 1.064 77 V CB -0.348 31.387 31.823 -0.147 0.000 0.675 77 V HN 0.479 nan 8.190 nan 0.000 0.461 78 C N -0.673 118.364 119.300 -0.438 0.000 2.413 78 C HA -0.227 4.235 4.460 0.004 0.000 0.276 78 C C 2.934 177.859 174.990 -0.107 0.000 1.236 78 C CA 1.233 60.038 59.018 -0.355 0.000 1.735 78 C CB -1.318 26.123 27.740 -0.497 0.000 2.031 78 C HN 0.688 nan 8.230 nan 0.000 0.474 79 C N -0.331 118.944 119.300 -0.041 0.000 2.446 79 C HA -0.082 4.381 4.460 0.004 0.000 0.277 79 C C 2.528 177.621 174.990 0.172 0.000 1.275 79 C CA 0.842 59.938 59.018 0.130 0.000 1.727 79 C CB -1.539 26.376 27.740 0.292 0.000 2.010 79 C HN 0.645 nan 8.230 nan 0.000 0.486 80 L N 1.306 122.613 121.223 0.141 0.000 2.027 80 L HA -0.071 4.271 4.340 0.004 0.000 0.206 80 L C 2.663 179.572 176.870 0.064 0.000 1.074 80 L CA 1.787 56.690 54.840 0.105 0.000 0.745 80 L CB -0.693 41.426 42.059 0.100 0.000 0.898 80 L HN 0.229 nan 8.230 nan 0.000 0.433 81 R N -1.952 118.577 120.500 0.048 0.000 2.096 81 R HA -0.223 4.119 4.340 0.004 0.000 0.235 81 R C 2.250 178.595 176.300 0.074 0.000 1.127 81 R CA 1.671 57.797 56.100 0.043 0.000 0.968 81 R CB -0.744 29.572 30.300 0.026 0.000 0.861 81 R HN 0.455 nan 8.270 nan 0.000 0.440 82 Y N 1.955 122.237 120.300 -0.029 0.000 2.128 82 Y HA -0.278 4.274 4.550 0.003 0.000 0.284 82 Y C 2.200 178.091 175.900 -0.015 0.000 1.154 82 Y CA 1.610 59.697 58.100 -0.022 0.000 1.149 82 Y CB -0.107 38.339 38.460 -0.023 0.000 0.976 82 Y HN -0.019 nan 8.280 nan 0.000 0.505 83 Q N -0.368 119.365 119.800 -0.112 0.000 2.083 83 Q HA -0.102 4.240 4.340 0.004 0.000 0.198 83 Q C 2.598 178.519 176.000 -0.132 0.000 0.969 83 Q CA 1.530 57.211 55.803 -0.202 0.000 0.838 83 Q CB -0.906 27.785 28.738 -0.079 0.000 0.900 83 Q HN 0.477 nan 8.270 nan 0.000 0.436 84 V N 1.617 121.497 119.914 -0.058 0.000 2.282 84 V HA -0.271 3.851 4.120 0.004 0.000 0.249 84 V C 2.446 178.504 176.094 -0.060 0.000 1.057 84 V CA 1.643 63.919 62.300 -0.040 0.000 1.032 84 V CB -0.673 31.145 31.823 -0.007 0.000 0.645 84 V HN 0.256 nan 8.190 nan 0.000 0.447 85 L N -0.775 120.408 121.223 -0.066 0.000 2.093 85 L HA -0.206 4.136 4.340 0.004 0.000 0.208 85 L C 2.656 179.462 176.870 -0.106 0.000 1.085 85 L CA 1.454 56.253 54.840 -0.068 0.000 0.755 85 L CB -0.600 41.436 42.059 -0.037 0.000 0.904 85 L HN 0.377 nan 8.230 nan 0.000 0.435 86 Q N -0.191 119.499 119.800 -0.185 0.000 2.084 86 Q HA -0.181 4.162 4.340 0.004 0.000 0.202 86 Q C 2.495 178.421 176.000 -0.125 0.000 0.978 86 Q CA 1.524 57.211 55.803 -0.194 0.000 0.844 86 Q CB -0.262 28.283 28.738 -0.322 0.000 0.898 86 Q HN 0.570 nan 8.270 nan 0.000 0.426 87 A N 1.333 124.087 122.820 -0.109 0.000 1.933 87 A HA -0.192 4.130 4.320 0.004 0.000 0.218 87 A C 1.818 179.370 177.584 -0.054 0.000 1.175 87 A CA 1.248 53.243 52.037 -0.071 0.000 0.628 87 A CB -0.256 18.712 19.000 -0.055 0.000 0.814 87 A HN 0.219 nan 8.150 nan 0.000 0.444 88 E N -1.398 118.770 120.200 -0.053 0.000 2.482 88 E HA 0.089 4.442 4.350 0.004 0.000 0.196 88 E C 1.287 177.861 176.600 -0.043 0.000 1.047 88 E CA 0.664 57.039 56.400 -0.042 0.000 0.869 88 E CB -0.175 29.501 29.700 -0.041 0.000 0.836 88 E HN 0.803 nan 8.360 nan 0.000 0.520 89 G N 1.820 110.589 108.800 -0.051 0.000 2.148 89 G HA2 -0.360 3.602 3.960 0.004 0.000 0.254 89 G HA3 -0.360 3.602 3.960 0.004 0.000 0.254 89 G C 1.018 175.893 174.900 -0.042 0.000 0.981 89 G CA 0.672 45.745 45.100 -0.045 0.000 0.670 89 G HN 0.289 nan 8.290 nan 0.000 0.528 90 R N -0.775 119.697 120.500 -0.047 0.000 2.173 90 R HA 0.375 4.717 4.340 0.004 0.000 0.208 90 R C 1.068 177.348 176.300 -0.032 0.000 1.035 90 R CA 0.705 56.780 56.100 -0.041 0.000 1.004 90 R CB 0.331 30.602 30.300 -0.049 0.000 0.917 90 R HN 0.488 nan 8.270 nan 0.000 0.462 91 I N 2.139 122.685 120.570 -0.041 0.000 2.406 91 I HA 0.273 4.445 4.170 0.004 0.000 0.290 91 I C -2.373 173.718 176.117 -0.043 0.000 0.999 91 I CA -2.924 58.361 61.300 -0.025 0.000 1.124 91 I CB 2.074 40.066 38.000 -0.012 0.000 1.289 91 I HN -0.267 nan 8.210 nan 0.000 0.441 92 P HA 0.014 nan 4.420 nan 0.000 0.264 92 P C -0.373 176.906 177.300 -0.035 0.000 1.193 92 P CA -0.215 62.871 63.100 -0.022 0.000 0.763 92 P CB 0.642 32.341 31.700 -0.002 0.000 0.810 93 A N 2.871 125.660 122.820 -0.053 0.000 3.077 93 A HA 0.174 4.496 4.320 0.004 0.000 0.255 93 A C 0.083 177.651 177.584 -0.027 0.000 1.728 93 A CA 0.330 52.327 52.037 -0.068 0.000 1.383 93 A CB -1.007 17.945 19.000 -0.081 0.000 1.097 93 A HN 0.420 nan 8.150 nan 0.000 0.634 94 D N 0.771 121.171 120.400 0.000 0.000 2.616 94 D HA 0.407 5.049 4.640 0.004 0.000 0.238 94 D C 0.412 176.739 176.300 0.044 0.000 1.354 94 D CA 0.156 54.166 54.000 0.017 0.000 0.970 94 D CB 1.592 42.399 40.800 0.011 0.000 1.369 94 D HN 0.149 nan 8.370 nan 0.000 0.585 95 A N 2.616 125.468 122.820 0.053 0.000 2.252 95 A HA 0.046 4.368 4.320 0.004 0.000 0.207 95 A C 1.518 179.136 177.584 0.056 0.000 1.194 95 A CA 1.163 53.247 52.037 0.078 0.000 0.809 95 A CB -0.395 18.654 19.000 0.080 0.000 0.814 95 A HN 0.553 nan 8.150 nan 0.000 0.482 96 T N -4.157 110.422 114.554 0.041 0.000 3.022 96 T HA 0.268 4.620 4.350 0.004 0.000 0.250 96 T C 0.253 174.971 174.700 0.031 0.000 1.060 96 T CA 0.043 62.162 62.100 0.032 0.000 1.013 96 T CB -0.129 68.752 68.868 0.023 0.000 0.982 96 T HN -0.061 nan 8.240 nan 0.000 0.508 97 V N 4.348 124.284 119.914 0.037 0.000 2.408 97 V HA 0.340 4.462 4.120 0.004 0.000 0.267 97 V C -2.335 173.784 176.094 0.043 0.000 1.047 97 V CA -2.099 60.221 62.300 0.034 0.000 0.937 97 V CB 0.862 32.704 31.823 0.031 0.000 0.999 97 V HN 0.249 nan 8.190 nan 0.000 0.472 98 P HA 0.103 nan 4.420 nan 0.000 0.265 98 P C 1.061 178.384 177.300 0.039 0.000 1.193 98 P CA -0.060 63.060 63.100 0.033 0.000 0.765 98 P CB 0.558 32.273 31.700 0.025 0.000 0.823 99 I N 2.843 123.440 120.570 0.044 0.000 2.286 99 I HA -0.167 4.005 4.170 0.004 0.000 0.248 99 I C 1.962 178.099 176.117 0.033 0.000 1.115 99 I CA 1.546 62.875 61.300 0.049 0.000 1.392 99 I CB -0.974 37.056 38.000 0.049 0.000 1.065 99 I HN 0.464 nan 8.210 nan 0.000 0.418 100 R N 0.420 120.936 120.500 0.026 0.000 2.293 100 R HA -0.062 4.281 4.340 0.004 0.000 0.219 100 R C 2.223 178.535 176.300 0.019 0.000 1.091 100 R CA 0.877 56.990 56.100 0.022 0.000 1.004 100 R CB -0.208 30.104 30.300 0.020 0.000 0.865 100 R HN 0.275 nan 8.270 nan 0.000 0.469 101 S N 0.597 116.310 115.700 0.021 0.000 2.453 101 S HA 0.052 4.525 4.470 0.004 0.000 0.231 101 S C 0.895 175.504 174.600 0.015 0.000 1.005 101 S CA 0.467 58.677 58.200 0.017 0.000 0.949 101 S CB 0.058 63.269 63.200 0.018 0.000 0.774 101 S HN 0.157 nan 8.310 nan 0.000 0.510 102 L N 1.543 122.776 121.223 0.017 0.000 2.456 102 L HA 0.341 4.683 4.340 0.004 0.000 0.257 102 L C 0.229 177.105 176.870 0.009 0.000 1.162 102 L CA -0.658 54.190 54.840 0.013 0.000 0.808 102 L CB 0.250 42.319 42.059 0.017 0.000 1.136 102 L HN 0.010 nan 8.230 nan 0.000 0.466 103 D N 0.417 120.819 120.400 0.003 0.000 2.428 103 D HA 0.288 4.930 4.640 0.004 0.000 0.221 103 D C 0.656 176.954 176.300 -0.004 0.000 1.123 103 D CA -0.286 53.714 54.000 0.001 0.000 0.869 103 D CB 1.725 42.524 40.800 -0.002 0.000 1.032 103 D HN 0.560 nan 8.370 nan 0.000 0.506 104 A N 4.077 126.897 122.820 -0.001 0.000 1.978 104 A HA -0.233 4.089 4.320 0.004 0.000 0.220 104 A C 1.936 179.510 177.584 -0.016 0.000 1.170 104 A CA 1.408 53.442 52.037 -0.005 0.000 0.636 104 A CB -0.480 18.521 19.000 0.001 0.000 0.810 104 A HN 0.707 nan 8.150 nan 0.000 0.448 105 Q N -0.782 119.013 119.800 -0.009 0.000 2.084 105 Q HA -0.161 4.181 4.340 0.004 0.000 0.202 105 Q C 2.294 178.273 176.000 -0.035 0.000 0.978 105 Q CA 1.500 57.295 55.803 -0.013 0.000 0.844 105 Q CB -0.297 28.442 28.738 0.002 0.000 0.898 105 Q HN 0.659 nan 8.270 nan 0.000 0.426 106 A N -0.221 122.581 122.820 -0.029 0.000 1.930 106 A HA -0.121 4.201 4.320 0.004 0.000 0.217 106 A C 2.186 179.737 177.584 -0.056 0.000 1.175 106 A CA 1.348 53.363 52.037 -0.037 0.000 0.627 106 A CB -0.606 18.380 19.000 -0.023 0.000 0.815 106 A HN 0.286 nan 8.150 nan 0.000 0.443 107 V N -0.038 119.845 119.914 -0.052 0.000 2.343 107 V HA -0.236 3.886 4.120 0.004 0.000 0.247 107 V C 2.376 178.399 176.094 -0.118 0.000 1.051 107 V CA 2.022 64.285 62.300 -0.062 0.000 1.036 107 V CB -0.634 31.168 31.823 -0.035 0.000 0.654 107 V HN 0.572 nan 8.190 nan 0.000 0.451 108 L N -0.963 120.164 121.223 -0.161 0.000 2.477 108 L HA 0.134 4.476 4.340 0.004 0.000 0.220 108 L C 1.464 178.039 176.870 -0.492 0.000 1.106 108 L CA 0.039 54.672 54.840 -0.344 0.000 0.851 108 L CB -0.179 41.703 42.059 -0.294 0.000 0.994 108 L HN 0.161 nan 8.230 nan 0.000 0.462 109 R N 1.327 121.675 120.500 -0.254 0.000 2.473 109 R HA 0.106 4.449 4.340 0.004 0.000 0.315 109 R C 0.984 177.187 176.300 -0.162 0.000 0.972 109 R CA 0.979 56.976 56.100 -0.172 0.000 1.047 109 R CB -0.005 30.247 30.300 -0.081 0.000 0.932 109 R HN 0.315 nan 8.270 nan 0.000 0.411 110 G N 3.787 112.516 108.800 -0.119 0.000 2.153 110 G HA2 -0.292 3.670 3.960 0.004 0.000 0.252 110 G HA3 -0.292 3.670 3.960 0.004 0.000 0.252 110 G C 0.182 175.056 174.900 -0.042 0.000 0.994 110 G CA 0.111 45.191 45.100 -0.033 0.000 0.698 110 G HN 0.523 nan 8.290 nan 0.000 0.521 111 L N 0.470 121.598 121.223 -0.158 0.000 2.476 111 L HA 0.333 4.675 4.340 0.004 0.000 0.264 111 L C -1.141 175.808 176.870 0.131 0.000 1.224 111 L CA -1.752 53.043 54.840 -0.076 0.000 0.821 111 L CB 0.181 42.094 42.059 -0.242 0.000 1.101 111 L HN -0.046 nan 8.230 nan 0.000 0.488 112 P HA -0.032 nan 4.420 nan 0.000 0.267 112 P C -0.168 177.255 177.300 0.206 0.000 1.200 112 P CA 0.025 63.202 63.100 0.128 0.000 0.772 112 P CB 0.668 32.415 31.700 0.079 0.000 0.855 113 A N 3.124 126.025 122.820 0.134 0.000 2.067 113 A HA -0.164 4.159 4.320 0.004 0.000 0.219 113 A C 1.602 179.213 177.584 0.045 0.000 1.158 113 A CA 1.385 53.462 52.037 0.067 0.000 0.661 113 A CB -1.030 17.973 19.000 0.005 0.000 0.801 113 A HN 0.699 nan 8.150 nan 0.000 0.452 114 N N 0.082 118.822 118.700 0.068 0.000 2.521 114 N HA 0.011 4.753 4.740 0.004 0.000 0.188 114 N C 1.003 176.567 175.510 0.090 0.000 1.146 114 N CA 0.647 53.731 53.050 0.056 0.000 0.893 114 N CB -0.401 38.111 38.487 0.040 0.000 0.975 114 N HN 0.494 nan 8.380 nan 0.000 0.451 115 L N -1.100 120.216 121.223 0.155 0.000 2.590 115 L HA 0.257 4.599 4.340 0.004 0.000 0.227 115 L C -0.123 176.920 176.870 0.289 0.000 1.099 115 L CA -0.110 54.838 54.840 0.180 0.000 0.872 115 L CB -0.049 42.095 42.059 0.143 0.000 1.088 115 L HN 0.234 nan 8.230 nan 0.000 0.479 116 Y N -3.731 116.597 120.300 0.045 0.000 2.713 116 Y HA 0.535 5.087 4.550 0.004 0.000 0.335 116 Y C -1.777 174.167 175.900 0.074 0.000 1.222 116 Y CA -1.638 56.498 58.100 0.060 0.000 1.061 116 Y CB 1.119 39.607 38.460 0.047 0.000 1.314 116 Y HN -0.248 nan 8.280 nan 0.000 0.453 117 D N 0.929 121.308 120.400 -0.035 0.000 2.217 117 D HA 0.239 4.881 4.640 0.004 0.000 0.243 117 D C 0.625 176.871 176.300 -0.090 0.000 1.054 117 D CA -0.067 53.870 54.000 -0.106 0.000 0.838 117 D CB 2.241 43.129 40.800 0.145 0.000 1.162 117 D HN 0.712 nan 8.370 nan 0.000 0.472 118 S N 3.522 119.102 115.700 -0.200 0.000 2.481 118 S HA -0.084 4.389 4.470 0.004 0.000 0.231 118 S C 1.122 175.782 174.600 0.101 0.000 0.996 118 S CA 0.015 58.198 58.200 -0.028 0.000 0.942 118 S CB -0.027 63.130 63.200 -0.072 0.000 0.768 118 S HN 0.503 nan 8.310 nan 0.000 0.520 119 R N 2.985 123.557 120.500 0.121 0.000 2.370 119 R HA 0.285 4.628 4.340 0.004 0.000 0.309 119 R C -2.843 173.610 176.300 0.254 0.000 1.059 119 R CA -1.738 54.461 56.100 0.166 0.000 0.981 119 R CB 0.184 30.558 30.300 0.122 0.000 0.972 119 R HN 0.162 nan 8.270 nan 0.000 0.437 120 P HA 0.030 nan 4.420 nan 0.000 0.274 120 P C -0.272 177.117 177.300 0.148 0.000 1.231 120 P CA -0.269 62.907 63.100 0.126 0.000 0.790 120 P CB 0.582 32.335 31.700 0.088 0.000 0.951 121 L N 0.979 122.221 121.223 0.032 0.000 2.479 121 L HA 0.173 4.516 4.340 0.004 0.000 0.270 121 L C 1.658 178.575 176.870 0.078 0.000 1.236 121 L CA 0.007 54.864 54.840 0.027 0.000 0.823 121 L CB -0.406 41.606 42.059 -0.078 0.000 1.098 121 L HN 0.513 nan 8.230 nan 0.000 0.500 122 G N 0.000 108.856 108.800 0.094 0.000 5.446 122 G HA2 0.000 3.962 3.960 0.004 0.000 0.244 122 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 122 G CA 0.000 45.139 45.100 0.066 0.000 0.502 122 G HN 0.000 nan 8.290 nan 0.000 0.925